Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.AYA1 Overall Status: Residue type AYA not supported. 1.K2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> K 0.78 H 0.18 I 0.02 C Shift Assignments>> CB :: 32.61 Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 8.564 HA :: 4.225 HB2 :: 1.820 HB3 :: 1.820 HG2 :: 1.520 HG3 :: 1.520 HD2 :: 1.697 HD3 :: 1.697 HE2 :: 2.985 HE3 :: 2.985 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) 1.A3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> I 0.51 A 0.48 C Shift Assignments>> CB :: 18.03 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.334 HA :: 4.335 HB1 :: 1.554 HB2 :: 1.554 HB3 :: 1.554 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) 1.A4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> I 0.7 A 0.29 C Shift Assignments>> CB :: 17.38 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.513 HA :: 3.875 HB1 :: 1.382 HB2 :: 1.382 HB3 :: 1.382 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) 1.A5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> I 0.61 A 0.38 C Shift Assignments>> CB :: 17.72 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.347 HA :: 3.918 HB1 :: 1.482 HB2 :: 1.482 HB3 :: 1.482 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) 1.A6 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 7.836 HA :: 4.170 HB1 :: 1.516 HB2 :: 1.516 HB3 :: 1.516 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) 1.A7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> I 0.59 A 0.4 C Shift Assignments>> CB :: 17.78 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.117 HA :: 4.188 HB1 :: 1.303 HB2 :: 1.303 HB3 :: 1.303 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) 1.I8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> I 1 C Shift Assignments>> CG2 :: 18.20 CD1 :: 12.68 Ave C Shift Values>> C :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91) H Shift Assignments>> H :: 8.354 HA :: 3.672 HB :: 1.841 HG12 :: 1.259 HG13 :: 0.992 HG21 :: 0.750 HG22 :: 0.750 HG23 :: 0.750 HD11 :: 0.506 HD12 :: 0.506 HD13 :: 0.506 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) 1.K9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> K 0.73 H 0.22 I 0.03 C Shift Assignments>> CB :: 32.42 Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 7.645 HA :: 4.025 HB2 :: 1.934 HB3 :: 1.619 HG2 :: 1.450 HG3 :: 1.450 HD2 :: 1.699 HD3 :: 1.699 HE2 :: 3.003 HE3 :: 3.003 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) 1.A10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> A 0.5 I 0.49 C Shift Assignments>> CB :: 18.09 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.857 HA :: 4.229 HB1 :: 1.581 HB2 :: 1.581 HB3 :: 1.581 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) 1.I11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> I 0.99 C Shift Assignments>> CA :: 65.64 CG2 :: 16.87 CD1 :: 13.89 Ave C Shift Values>> C :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91) H Shift Assignments>> H :: 8.580 HA :: 3.553 HB :: 2.204 HG12 :: 1.880 HG13 :: 0.911 HG21 :: 0.791 HG22 :: 0.791 HG23 :: 0.791 HD11 :: 0.711 HD12 :: 0.711 HD13 :: 0.711 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) 1.A12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> I 0.55 A 0.44 C Shift Assignments>> CB :: 17.90 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 9.064 HA :: 3.857 HB1 :: 1.510 HB2 :: 1.510 HB3 :: 1.510 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) 1.A13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> I 0.64 A 0.35 C Shift Assignments>> CB :: 17.59 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.818 HA :: 4.233 HB1 :: 1.557 HB2 :: 1.557 HB3 :: 1.557 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) 1.I14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> I 0.99 C Shift Assignments>> CA :: 64.55 CG2 :: 16.90 CD1 :: 14.50 Ave C Shift Values>> C :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91) H Shift Assignments>> H :: 7.476 HA :: 3.783 HB :: 2.062 HG12 :: 1.753 HG13 :: 1.202 HG21 :: 0.984 HG22 :: 0.984 HG23 :: 0.984 HD11 :: 0.802 HD12 :: 0.802 HD13 :: 0.802 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) 1.I15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> I 1 C Shift Assignments>> CG2 :: 17.28 CD1 :: 10.55 Ave C Shift Values>> C :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91) H Shift Assignments>> H :: 8.019 HA :: 3.782 HB :: 2.252 HG12 :: 1.582 HG13 :: 1.334 HG21 :: 0.932 HG22 :: 0.932 HG23 :: 0.932 HD11 :: 0.676 HD12 :: 0.676 HD13 :: 0.676 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) 1.K16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> K 0.65 H 0.29 I 0.05 C Shift Assignments>> CB :: 32.10 Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 8.421 HA :: 4.145 HB2 :: 1.890 HB3 :: 1.966 HD2 :: 1.693 HD3 :: 1.693 HE2 :: 2.974 HE3 :: 2.974 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) 1.A17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> I 0.55 A 0.44 C Shift Assignments>> CB :: 17.90 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.318 HA :: 4.169 HB1 :: 1.514 HB2 :: 1.514 HB3 :: 1.514 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) 1.G18 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 7.579 HA2 :: 4.175 HA3 :: 3.547 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) 1.G19 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 7.741 HA2 :: 3.825 HA3 :: 3.873 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) 1.HIA20 Overall Status: Residue type HIA not supported. ########################################################################### Overall Results: #Consistent: 18 #Clerical: 0 #Suspicious: 0 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 15 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 3 Shift Relative Order (SRO) Results: #Consistent: 18 #Suspicious: 0 C Shift Results: #Consistent: 21 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 123 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 0 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0