USER MOD reduce.3.24.130724 H: found=0, std=0, add=349, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 349 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 50 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 51 HIS : no HD1:sc= -0.276 X(o=-0.28,f=-0.14) USER MOD Set 2.1: A 4 THR OG1 : rot 180:sc=-0.00285 USER MOD Set 2.2: A 47 LYS NZ :NH3+ 161:sc= 1.23 (180deg=0.968) USER MOD Set 3.1: A 35 SER OG : rot 120:sc= -0.01 USER MOD Set 3.2: A 38 GLN :FLIP amide:sc= -0.0864 F(o=-3!,f=-0.096) USER MOD Set 4.1: A 6 CYS SG : rot 161:sc= -2.74! USER MOD Set 4.2: A 14 CYS SG : rot 106:sc= -1.91! USER MOD Set 4.3: A 16 CYS SG : rot 128:sc= -1.93! USER MOD Set 4.4: A 22 CYS SG : rot 127:sc= -2.61! USER MOD Set 4.5: A 28 CYS SG : rot 122:sc= -0.182! USER MOD Set 4.6: A 37 ASN : amide:sc= -0.365 K(o=-14,f=-16) USER MOD Set 4.7: A 39 CYS SG : rot -109:sc= -4.64! USER MOD Single : A 1 VAL N :NH3+ 172:sc= -0.301 (180deg=-0.364) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0.102 USER MOD Single : A 11 GLN :FLIP amide:sc= -4.39! C(o=-7.5!,f=-4.4!) USER MOD Single : A 12 ASN : amide:sc= 0.249 K(o=0.25,f=-7.5!) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc= 1 K(o=1,f=0) USER MOD Single : A 24 GLN :FLIP amide:sc= 0 F(o=-0.73,f=0) USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 LYS NZ :NH3+ 165:sc= 1.23 (180deg=1.03) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0.00425 USER MOD Single : A 45 THR OG1 : rot 180:sc= -0.0315 USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=-0.24) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -5.765 12.024 8.937 1.00 0.00 N ATOM 2 CA VAL A 1 -5.781 10.874 8.002 1.00 0.00 C ATOM 3 C VAL A 1 -6.821 11.074 6.903 1.00 0.00 C ATOM 4 O VAL A 1 -7.599 10.173 6.587 1.00 0.00 O ATOM 5 CB VAL A 1 -6.056 9.544 8.740 1.00 0.00 C ATOM 6 CG1 VAL A 1 -4.865 9.163 9.605 1.00 0.00 C ATOM 7 CG2 VAL A 1 -7.321 9.635 9.585 1.00 0.00 C ATOM 0 H1 VAL A 1 -5.150 11.805 9.747 1.00 0.00 H new ATOM 0 H2 VAL A 1 -5.403 12.866 8.445 1.00 0.00 H new ATOM 0 H3 VAL A 1 -6.731 12.209 9.276 1.00 0.00 H new ATOM 0 HA VAL A 1 -4.791 10.820 7.549 1.00 0.00 H new ATOM 0 HB VAL A 1 -6.208 8.767 7.991 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -5.074 8.224 10.118 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -3.982 9.045 8.977 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -4.684 9.947 10.341 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -7.489 8.685 10.092 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -7.208 10.427 10.326 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -8.173 9.859 8.942 1.00 0.00 H new ATOM 19 N VAL A 2 -6.813 12.253 6.298 1.00 0.00 N ATOM 20 CA VAL A 2 -7.784 12.581 5.268 1.00 0.00 C ATOM 21 C VAL A 2 -7.275 12.148 3.898 1.00 0.00 C ATOM 22 O VAL A 2 -6.568 12.890 3.212 1.00 0.00 O ATOM 23 CB VAL A 2 -8.112 14.092 5.252 1.00 0.00 C ATOM 24 CG1 VAL A 2 -9.194 14.403 4.228 1.00 0.00 C ATOM 25 CG2 VAL A 2 -8.538 14.560 6.635 1.00 0.00 C ATOM 0 H VAL A 2 -6.145 12.996 6.503 1.00 0.00 H new ATOM 0 HA VAL A 2 -8.701 12.039 5.500 1.00 0.00 H new ATOM 0 HB VAL A 2 -7.209 14.631 4.966 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -9.406 15.472 4.236 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -8.851 14.109 3.236 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -10.100 13.851 4.477 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -8.765 15.626 6.605 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -9.425 14.009 6.948 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -7.730 14.381 7.345 1.00 0.00 H new ATOM 35 N TYR A 3 -7.604 10.921 3.529 1.00 0.00 N ATOM 36 CA TYR A 3 -7.286 10.401 2.208 1.00 0.00 C ATOM 37 C TYR A 3 -8.578 10.155 1.446 1.00 0.00 C ATOM 38 O TYR A 3 -9.665 10.446 1.943 1.00 0.00 O ATOM 39 CB TYR A 3 -6.518 9.076 2.296 1.00 0.00 C ATOM 40 CG TYR A 3 -5.320 9.080 3.221 1.00 0.00 C ATOM 41 CD1 TYR A 3 -4.162 9.779 2.905 1.00 0.00 C ATOM 42 CD2 TYR A 3 -5.344 8.352 4.403 1.00 0.00 C ATOM 43 CE1 TYR A 3 -3.067 9.758 3.750 1.00 0.00 C ATOM 44 CE2 TYR A 3 -4.253 8.323 5.245 1.00 0.00 C ATOM 45 CZ TYR A 3 -3.118 9.026 4.916 1.00 0.00 C ATOM 46 OH TYR A 3 -2.029 8.989 5.754 1.00 0.00 O ATOM 0 H TYR A 3 -8.096 10.261 4.131 1.00 0.00 H new ATOM 0 HA TYR A 3 -6.662 11.135 1.698 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -7.207 8.298 2.625 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -6.182 8.803 1.296 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -4.116 10.346 1.987 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -6.233 7.799 4.667 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -2.176 10.313 3.497 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -4.290 7.750 6.160 1.00 0.00 H new ATOM 0 HH TYR A 3 -2.233 8.428 6.531 1.00 0.00 H new ATOM 56 N THR A 4 -8.450 9.606 0.254 1.00 0.00 N ATOM 57 CA THR A 4 -9.587 9.132 -0.494 1.00 0.00 C ATOM 58 C THR A 4 -9.377 7.660 -0.782 1.00 0.00 C ATOM 59 O THR A 4 -8.560 7.019 -0.119 1.00 0.00 O ATOM 60 CB THR A 4 -9.792 9.916 -1.804 1.00 0.00 C ATOM 61 OG1 THR A 4 -8.523 10.204 -2.401 1.00 0.00 O ATOM 62 CG2 THR A 4 -10.555 11.207 -1.551 1.00 0.00 C ATOM 0 H THR A 4 -7.555 9.478 -0.218 1.00 0.00 H new ATOM 0 HA THR A 4 -10.489 9.284 0.098 1.00 0.00 H new ATOM 0 HB THR A 4 -10.380 9.301 -2.485 1.00 0.00 H new ATOM 0 HG1 THR A 4 -8.659 10.701 -3.235 1.00 0.00 H new ATOM 0 HG21 THR A 4 -10.687 11.742 -2.491 1.00 0.00 H new ATOM 0 HG22 THR A 4 -11.531 10.975 -1.126 1.00 0.00 H new ATOM 0 HG23 THR A 4 -9.994 11.830 -0.854 1.00 0.00 H new ATOM 70 N ASP A 5 -10.050 7.126 -1.773 1.00 0.00 N ATOM 71 CA ASP A 5 -9.971 5.700 -2.028 1.00 0.00 C ATOM 72 C ASP A 5 -8.788 5.394 -2.931 1.00 0.00 C ATOM 73 O ASP A 5 -8.238 6.288 -3.576 1.00 0.00 O ATOM 74 CB ASP A 5 -11.256 5.192 -2.690 1.00 0.00 C ATOM 75 CG ASP A 5 -12.507 5.472 -1.880 1.00 0.00 C ATOM 76 OD1 ASP A 5 -12.832 6.660 -1.667 1.00 0.00 O ATOM 77 OD2 ASP A 5 -13.204 4.508 -1.501 1.00 0.00 O ATOM 0 H ASP A 5 -10.652 7.646 -2.411 1.00 0.00 H new ATOM 0 HA ASP A 5 -9.842 5.194 -1.071 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -11.357 5.656 -3.671 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -11.171 4.117 -2.852 1.00 0.00 H new ATOM 82 N CYS A 6 -8.377 4.135 -2.941 1.00 0.00 N ATOM 83 CA CYS A 6 -7.295 3.687 -3.801 1.00 0.00 C ATOM 84 C CYS A 6 -7.682 3.820 -5.267 1.00 0.00 C ATOM 85 O CYS A 6 -8.804 3.498 -5.656 1.00 0.00 O ATOM 86 CB CYS A 6 -6.947 2.235 -3.503 1.00 0.00 C ATOM 87 SG CYS A 6 -6.765 1.868 -1.742 1.00 0.00 S ATOM 0 H CYS A 6 -8.781 3.402 -2.358 1.00 0.00 H new ATOM 0 HA CYS A 6 -6.427 4.316 -3.603 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -7.724 1.593 -3.919 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -6.018 1.983 -4.014 1.00 0.00 H new ATOM 0 HG CYS A 6 -6.877 0.587 -1.552 1.00 0.00 H new ATOM 93 N THR A 7 -6.747 4.289 -6.076 1.00 0.00 N ATOM 94 CA THR A 7 -7.005 4.484 -7.489 1.00 0.00 C ATOM 95 C THR A 7 -6.294 3.417 -8.312 1.00 0.00 C ATOM 96 O THR A 7 -6.627 3.180 -9.471 1.00 0.00 O ATOM 97 CB THR A 7 -6.551 5.892 -7.925 1.00 0.00 C ATOM 98 OG1 THR A 7 -7.111 6.233 -9.198 1.00 0.00 O ATOM 99 CG2 THR A 7 -5.035 5.996 -7.991 1.00 0.00 C ATOM 0 H THR A 7 -5.805 4.541 -5.777 1.00 0.00 H new ATOM 0 HA THR A 7 -8.077 4.395 -7.663 1.00 0.00 H new ATOM 0 HB THR A 7 -6.911 6.594 -7.173 1.00 0.00 H new ATOM 0 HG1 THR A 7 -6.813 7.130 -9.457 1.00 0.00 H new ATOM 0 HG21 THR A 7 -4.752 7.002 -8.302 1.00 0.00 H new ATOM 0 HG22 THR A 7 -4.613 5.788 -7.008 1.00 0.00 H new ATOM 0 HG23 THR A 7 -4.652 5.273 -8.711 1.00 0.00 H new ATOM 107 N GLU A 8 -5.335 2.757 -7.684 1.00 0.00 N ATOM 108 CA GLU A 8 -4.499 1.780 -8.359 1.00 0.00 C ATOM 109 C GLU A 8 -4.281 0.559 -7.480 1.00 0.00 C ATOM 110 O GLU A 8 -4.359 0.648 -6.251 1.00 0.00 O ATOM 111 CB GLU A 8 -3.159 2.419 -8.711 1.00 0.00 C ATOM 112 CG GLU A 8 -3.204 3.308 -9.942 1.00 0.00 C ATOM 113 CD GLU A 8 -3.253 2.525 -11.236 1.00 0.00 C ATOM 114 OE1 GLU A 8 -4.251 1.814 -11.475 1.00 0.00 O ATOM 115 OE2 GLU A 8 -2.286 2.615 -12.020 1.00 0.00 O ATOM 0 H GLU A 8 -5.115 2.883 -6.696 1.00 0.00 H new ATOM 0 HA GLU A 8 -5.000 1.456 -9.271 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -2.815 3.009 -7.862 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -2.423 1.631 -8.871 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -4.078 3.957 -9.883 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -2.327 3.955 -9.948 1.00 0.00 H new ATOM 122 N SER A 9 -4.003 -0.568 -8.113 1.00 0.00 N ATOM 123 CA SER A 9 -3.771 -1.810 -7.400 1.00 0.00 C ATOM 124 C SER A 9 -2.297 -1.921 -7.033 1.00 0.00 C ATOM 125 O SER A 9 -1.424 -1.772 -7.885 1.00 0.00 O ATOM 126 CB SER A 9 -4.193 -2.993 -8.273 1.00 0.00 C ATOM 127 OG SER A 9 -5.520 -2.819 -8.740 1.00 0.00 O ATOM 0 H SER A 9 -3.932 -0.647 -9.127 1.00 0.00 H new ATOM 0 HA SER A 9 -4.364 -1.821 -6.485 1.00 0.00 H new ATOM 0 HB2 SER A 9 -3.513 -3.088 -9.120 1.00 0.00 H new ATOM 0 HB3 SER A 9 -4.121 -3.918 -7.701 1.00 0.00 H new ATOM 0 HG SER A 9 -5.773 -3.584 -9.298 1.00 0.00 H new ATOM 133 N GLY A 10 -2.028 -2.158 -5.762 1.00 0.00 N ATOM 134 CA GLY A 10 -0.664 -2.158 -5.279 1.00 0.00 C ATOM 135 C GLY A 10 -0.400 -0.959 -4.406 1.00 0.00 C ATOM 136 O GLY A 10 0.648 -0.845 -3.783 1.00 0.00 O ATOM 0 H GLY A 10 -2.733 -2.352 -5.051 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.474 -3.071 -4.715 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.025 -2.156 -6.124 1.00 0.00 H new ATOM 140 N GLN A 11 -1.379 -0.074 -4.350 1.00 0.00 N ATOM 141 CA GLN A 11 -1.304 1.108 -3.504 1.00 0.00 C ATOM 142 C GLN A 11 -1.859 0.783 -2.126 1.00 0.00 C ATOM 143 O GLN A 11 -2.630 -0.163 -1.974 1.00 0.00 O ATOM 144 CB GLN A 11 -2.097 2.259 -4.128 1.00 0.00 C ATOM 145 CG GLN A 11 -1.215 3.362 -4.674 1.00 0.00 C ATOM 146 CD GLN A 11 -1.383 3.609 -6.155 1.00 0.00 C ATOM 147 OE1 GLN A 11 -2.290 4.513 -6.504 1.00 0.00 O flip ATOM 148 NE2 GLN A 11 -0.697 3.010 -6.979 1.00 0.00 N flip ATOM 0 H GLN A 11 -2.244 -0.151 -4.885 1.00 0.00 H new ATOM 0 HA GLN A 11 -0.262 1.413 -3.412 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -2.720 1.869 -4.933 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -2.769 2.677 -3.379 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -1.430 4.285 -4.136 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -0.173 3.112 -4.474 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -0.011 2.322 -6.668 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -0.813 3.200 -7.974 1.00 0.00 H new ATOM 157 N ASN A 12 -1.466 1.546 -1.117 1.00 0.00 N ATOM 158 CA ASN A 12 -1.914 1.262 0.241 1.00 0.00 C ATOM 159 C ASN A 12 -2.494 2.473 0.949 1.00 0.00 C ATOM 160 O ASN A 12 -3.650 2.425 1.337 1.00 0.00 O ATOM 161 CB ASN A 12 -0.811 0.636 1.100 1.00 0.00 C ATOM 162 CG ASN A 12 0.568 1.244 0.910 1.00 0.00 C ATOM 163 OD1 ASN A 12 0.718 2.406 0.540 1.00 0.00 O ATOM 164 ND2 ASN A 12 1.591 0.453 1.196 1.00 0.00 N ATOM 0 H ASN A 12 -0.849 2.353 -1.207 1.00 0.00 H new ATOM 0 HA ASN A 12 -2.717 0.535 0.122 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -1.091 0.728 2.149 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -0.757 -0.429 0.876 1.00 0.00 H new ATOM 0 HD21 ASN A 12 2.545 0.803 1.112 1.00 0.00 H new ATOM 0 HD22 ASN A 12 1.424 -0.506 1.500 1.00 0.00 H new ATOM 171 N LEU A 13 -1.689 3.528 1.108 1.00 0.00 N ATOM 172 CA LEU A 13 -2.048 4.746 1.877 1.00 0.00 C ATOM 173 C LEU A 13 -3.291 5.469 1.335 1.00 0.00 C ATOM 174 O LEU A 13 -3.234 6.628 0.922 1.00 0.00 O ATOM 175 CB LEU A 13 -0.859 5.711 1.892 1.00 0.00 C ATOM 176 CG LEU A 13 0.396 5.194 2.605 1.00 0.00 C ATOM 177 CD1 LEU A 13 1.562 6.142 2.374 1.00 0.00 C ATOM 178 CD2 LEU A 13 0.136 5.032 4.096 1.00 0.00 C ATOM 0 H LEU A 13 -0.753 3.570 0.704 1.00 0.00 H new ATOM 0 HA LEU A 13 -2.294 4.417 2.887 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.597 5.955 0.862 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.172 6.639 2.370 1.00 0.00 H new ATOM 0 HG LEU A 13 0.650 4.218 2.191 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.446 5.763 2.886 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.765 6.216 1.306 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.312 7.128 2.765 1.00 0.00 H new ATOM 0 HD21 LEU A 13 1.038 4.664 4.585 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -0.141 5.995 4.524 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -0.675 4.320 4.249 1.00 0.00 H new ATOM 190 N CYS A 14 -4.394 4.758 1.342 1.00 0.00 N ATOM 191 CA CYS A 14 -5.681 5.254 0.891 1.00 0.00 C ATOM 192 C CYS A 14 -6.791 4.466 1.589 1.00 0.00 C ATOM 193 O CYS A 14 -6.511 3.458 2.246 1.00 0.00 O ATOM 194 CB CYS A 14 -5.769 5.122 -0.634 1.00 0.00 C ATOM 195 SG CYS A 14 -4.705 3.830 -1.322 1.00 0.00 S ATOM 0 H CYS A 14 -4.426 3.793 1.669 1.00 0.00 H new ATOM 0 HA CYS A 14 -5.797 6.308 1.145 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -6.802 4.914 -0.912 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -5.503 6.077 -1.087 1.00 0.00 H new ATOM 0 HG CYS A 14 -5.433 2.817 -1.686 1.00 0.00 H new ATOM 201 N LEU A 15 -8.037 4.910 1.465 1.00 0.00 N ATOM 202 CA LEU A 15 -9.150 4.154 2.024 1.00 0.00 C ATOM 203 C LEU A 15 -9.508 3.045 1.060 1.00 0.00 C ATOM 204 O LEU A 15 -9.966 3.300 -0.053 1.00 0.00 O ATOM 205 CB LEU A 15 -10.400 5.007 2.273 1.00 0.00 C ATOM 206 CG LEU A 15 -10.177 6.511 2.467 1.00 0.00 C ATOM 207 CD1 LEU A 15 -11.512 7.234 2.552 1.00 0.00 C ATOM 208 CD2 LEU A 15 -9.353 6.790 3.714 1.00 0.00 C ATOM 0 H LEU A 15 -8.299 5.774 0.991 1.00 0.00 H new ATOM 0 HA LEU A 15 -8.826 3.769 2.991 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -11.080 4.869 1.432 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -10.905 4.621 3.158 1.00 0.00 H new ATOM 0 HG LEU A 15 -9.623 6.882 1.605 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -11.340 8.301 2.690 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -12.072 7.073 1.631 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -12.082 6.847 3.396 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -9.212 7.865 3.824 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -9.874 6.401 4.589 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -8.381 6.304 3.624 1.00 0.00 H new ATOM 220 N CYS A 16 -9.269 1.827 1.474 1.00 0.00 N ATOM 221 CA CYS A 16 -9.553 0.686 0.646 1.00 0.00 C ATOM 222 C CYS A 16 -10.888 0.069 1.024 1.00 0.00 C ATOM 223 O CYS A 16 -11.909 0.319 0.388 1.00 0.00 O ATOM 224 CB CYS A 16 -8.433 -0.346 0.773 1.00 0.00 C ATOM 225 SG CYS A 16 -8.743 -1.903 -0.091 1.00 0.00 S ATOM 0 H CYS A 16 -8.875 1.600 2.387 1.00 0.00 H new ATOM 0 HA CYS A 16 -9.611 1.015 -0.391 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -7.510 0.090 0.390 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -8.270 -0.558 1.830 1.00 0.00 H new ATOM 0 HG CYS A 16 -7.733 -2.180 -0.861 1.00 0.00 H new ATOM 231 N GLU A 17 -10.878 -0.706 2.093 1.00 0.00 N ATOM 232 CA GLU A 17 -12.040 -1.487 2.477 1.00 0.00 C ATOM 233 C GLU A 17 -12.995 -0.647 3.277 1.00 0.00 C ATOM 234 O GLU A 17 -12.739 -0.328 4.433 1.00 0.00 O ATOM 235 CB GLU A 17 -11.633 -2.656 3.327 1.00 0.00 C ATOM 236 CG GLU A 17 -12.418 -3.935 3.069 1.00 0.00 C ATOM 237 CD GLU A 17 -13.863 -3.838 3.506 1.00 0.00 C ATOM 238 OE1 GLU A 17 -14.139 -4.065 4.699 1.00 0.00 O ATOM 239 OE2 GLU A 17 -14.726 -3.525 2.659 1.00 0.00 O ATOM 0 H GLU A 17 -10.075 -0.812 2.713 1.00 0.00 H new ATOM 0 HA GLU A 17 -12.518 -1.836 1.562 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -10.574 -2.856 3.162 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -11.746 -2.382 4.376 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -12.381 -4.170 2.005 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -11.939 -4.761 3.595 1.00 0.00 H new ATOM 246 N GLY A 18 -14.111 -0.373 2.675 1.00 0.00 N ATOM 247 CA GLY A 18 -15.085 0.534 3.249 1.00 0.00 C ATOM 248 C GLY A 18 -14.471 1.867 3.642 1.00 0.00 C ATOM 249 O GLY A 18 -14.387 2.789 2.831 1.00 0.00 O ATOM 0 H GLY A 18 -14.382 -0.765 1.773 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -15.887 0.704 2.531 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -15.536 0.071 4.127 1.00 0.00 H new ATOM 253 N SER A 19 -14.042 1.961 4.889 1.00 0.00 N ATOM 254 CA SER A 19 -13.388 3.154 5.397 1.00 0.00 C ATOM 255 C SER A 19 -11.985 2.842 5.912 1.00 0.00 C ATOM 256 O SER A 19 -11.292 3.722 6.418 1.00 0.00 O ATOM 257 CB SER A 19 -14.229 3.739 6.522 1.00 0.00 C ATOM 258 OG SER A 19 -14.903 2.710 7.234 1.00 0.00 O ATOM 0 H SER A 19 -14.137 1.214 5.577 1.00 0.00 H new ATOM 0 HA SER A 19 -13.294 3.872 4.583 1.00 0.00 H new ATOM 0 HB2 SER A 19 -13.592 4.302 7.204 1.00 0.00 H new ATOM 0 HB3 SER A 19 -14.956 4.440 6.112 1.00 0.00 H new ATOM 0 HG SER A 19 -15.437 3.106 7.954 1.00 0.00 H new ATOM 264 N ASN A 20 -11.575 1.589 5.783 1.00 0.00 N ATOM 265 CA ASN A 20 -10.279 1.152 6.281 1.00 0.00 C ATOM 266 C ASN A 20 -9.148 1.769 5.490 1.00 0.00 C ATOM 267 O ASN A 20 -9.085 1.661 4.262 1.00 0.00 O ATOM 268 CB ASN A 20 -10.153 -0.370 6.240 1.00 0.00 C ATOM 269 CG ASN A 20 -10.969 -1.039 7.322 1.00 0.00 C ATOM 270 OD1 ASN A 20 -10.476 -1.298 8.419 1.00 0.00 O ATOM 271 ND2 ASN A 20 -12.221 -1.327 7.025 1.00 0.00 N ATOM 0 H ASN A 20 -12.123 0.854 5.336 1.00 0.00 H new ATOM 0 HA ASN A 20 -10.210 1.486 7.316 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -10.478 -0.734 5.265 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -9.105 -0.649 6.352 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -12.818 -1.781 7.717 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -12.593 -1.096 6.104 1.00 0.00 H new ATOM 278 N VAL A 21 -8.257 2.408 6.212 1.00 0.00 N ATOM 279 CA VAL A 21 -7.098 3.039 5.616 1.00 0.00 C ATOM 280 C VAL A 21 -5.955 2.040 5.549 1.00 0.00 C ATOM 281 O VAL A 21 -5.392 1.663 6.578 1.00 0.00 O ATOM 282 CB VAL A 21 -6.628 4.267 6.427 1.00 0.00 C ATOM 283 CG1 VAL A 21 -5.496 4.983 5.708 1.00 0.00 C ATOM 284 CG2 VAL A 21 -7.781 5.217 6.694 1.00 0.00 C ATOM 0 H VAL A 21 -8.313 2.506 7.226 1.00 0.00 H new ATOM 0 HA VAL A 21 -7.384 3.372 4.618 1.00 0.00 H new ATOM 0 HB VAL A 21 -6.255 3.914 7.388 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -5.179 5.845 6.295 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -4.655 4.301 5.583 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -5.841 5.318 4.730 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -7.422 6.073 7.266 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -8.195 5.562 5.747 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -8.555 4.700 7.261 1.00 0.00 H new ATOM 294 N CYS A 22 -5.636 1.590 4.354 1.00 0.00 N ATOM 295 CA CYS A 22 -4.507 0.700 4.177 1.00 0.00 C ATOM 296 C CYS A 22 -3.202 1.478 4.298 1.00 0.00 C ATOM 297 O CYS A 22 -3.147 2.671 3.989 1.00 0.00 O ATOM 298 CB CYS A 22 -4.580 -0.030 2.831 1.00 0.00 C ATOM 299 SG CYS A 22 -4.547 -1.824 2.973 1.00 0.00 S ATOM 0 H CYS A 22 -6.137 1.823 3.497 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.541 -0.054 4.963 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -5.494 0.267 2.316 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.745 0.291 2.209 1.00 0.00 H new ATOM 0 HG CYS A 22 -5.557 -2.329 2.329 1.00 0.00 H new ATOM 305 N GLY A 23 -2.167 0.801 4.770 1.00 0.00 N ATOM 306 CA GLY A 23 -0.877 1.431 4.936 1.00 0.00 C ATOM 307 C GLY A 23 0.251 0.481 4.610 1.00 0.00 C ATOM 308 O GLY A 23 0.083 -0.430 3.800 1.00 0.00 O ATOM 0 H GLY A 23 -2.200 -0.181 5.043 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -0.814 2.307 4.291 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -0.772 1.783 5.962 1.00 0.00 H new ATOM 312 N GLN A 24 1.388 0.648 5.263 1.00 0.00 N ATOM 313 CA GLN A 24 2.548 -0.167 4.950 1.00 0.00 C ATOM 314 C GLN A 24 2.500 -1.448 5.766 1.00 0.00 C ATOM 315 O GLN A 24 2.247 -1.429 6.969 1.00 0.00 O ATOM 316 CB GLN A 24 3.849 0.597 5.204 1.00 0.00 C ATOM 317 CG GLN A 24 5.071 -0.114 4.646 1.00 0.00 C ATOM 318 CD GLN A 24 6.353 0.682 4.799 1.00 0.00 C ATOM 319 OE1 GLN A 24 6.440 1.481 5.846 1.00 0.00 O flip ATOM 320 NE2 GLN A 24 7.260 0.578 3.974 1.00 0.00 N flip ATOM 0 H GLN A 24 1.532 1.333 6.005 1.00 0.00 H new ATOM 0 HA GLN A 24 2.525 -0.418 3.890 1.00 0.00 H new ATOM 0 HB2 GLN A 24 3.776 1.588 4.756 1.00 0.00 H new ATOM 0 HB3 GLN A 24 3.977 0.740 6.277 1.00 0.00 H new ATOM 0 HG2 GLN A 24 5.186 -1.074 5.150 1.00 0.00 H new ATOM 0 HG3 GLN A 24 4.908 -0.326 3.589 1.00 0.00 H new ATOM 0 HE21 GLN A 24 7.155 -0.051 3.178 1.00 0.00 H new ATOM 0 HE22 GLN A 24 8.117 1.120 4.087 1.00 0.00 H new ATOM 329 N GLY A 25 2.734 -2.557 5.088 1.00 0.00 N ATOM 330 CA GLY A 25 2.490 -3.857 5.667 1.00 0.00 C ATOM 331 C GLY A 25 1.266 -4.477 5.046 1.00 0.00 C ATOM 332 O GLY A 25 0.957 -5.650 5.260 1.00 0.00 O ATOM 0 H GLY A 25 3.094 -2.579 4.134 1.00 0.00 H new ATOM 0 HA2 GLY A 25 3.354 -4.502 5.509 1.00 0.00 H new ATOM 0 HA3 GLY A 25 2.354 -3.764 6.744 1.00 0.00 H new ATOM 336 N ASN A 26 0.581 -3.669 4.253 1.00 0.00 N ATOM 337 CA ASN A 26 -0.554 -4.119 3.473 1.00 0.00 C ATOM 338 C ASN A 26 -0.424 -3.598 2.054 1.00 0.00 C ATOM 339 O ASN A 26 0.407 -2.726 1.777 1.00 0.00 O ATOM 340 CB ASN A 26 -1.877 -3.636 4.075 1.00 0.00 C ATOM 341 CG ASN A 26 -2.127 -4.168 5.471 1.00 0.00 C ATOM 342 OD1 ASN A 26 -2.668 -5.259 5.643 1.00 0.00 O ATOM 343 ND2 ASN A 26 -1.751 -3.399 6.478 1.00 0.00 N ATOM 0 H ASN A 26 0.799 -2.680 4.134 1.00 0.00 H new ATOM 0 HA ASN A 26 -0.560 -5.209 3.477 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -1.880 -2.546 4.103 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -2.697 -3.941 3.425 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -1.907 -3.704 7.439 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -1.305 -2.500 6.294 1.00 0.00 H new ATOM 350 N LYS A 27 -1.228 -4.138 1.165 1.00 0.00 N ATOM 351 CA LYS A 27 -1.236 -3.722 -0.218 1.00 0.00 C ATOM 352 C LYS A 27 -2.641 -3.899 -0.792 1.00 0.00 C ATOM 353 O LYS A 27 -3.163 -5.012 -0.825 1.00 0.00 O ATOM 354 CB LYS A 27 -0.208 -4.540 -1.008 1.00 0.00 C ATOM 355 CG LYS A 27 -0.163 -4.224 -2.492 1.00 0.00 C ATOM 356 CD LYS A 27 1.215 -4.501 -3.071 1.00 0.00 C ATOM 357 CE LYS A 27 1.644 -5.949 -2.880 1.00 0.00 C ATOM 358 NZ LYS A 27 0.892 -6.887 -3.753 1.00 0.00 N ATOM 0 H LYS A 27 -1.895 -4.879 1.382 1.00 0.00 H new ATOM 0 HA LYS A 27 -0.963 -2.669 -0.293 1.00 0.00 H new ATOM 0 HB2 LYS A 27 0.780 -4.368 -0.582 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -0.430 -5.600 -0.881 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -0.908 -4.822 -3.017 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -0.424 -3.178 -2.652 1.00 0.00 H new ATOM 0 HD2 LYS A 27 1.214 -4.262 -4.135 1.00 0.00 H new ATOM 0 HD3 LYS A 27 1.944 -3.843 -2.598 1.00 0.00 H new ATOM 0 HE2 LYS A 27 2.710 -6.039 -3.089 1.00 0.00 H new ATOM 0 HE3 LYS A 27 1.499 -6.233 -1.838 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 1.222 -7.859 -3.584 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -0.123 -6.824 -3.537 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 1.050 -6.636 -4.750 1.00 0.00 H new ATOM 372 N CYS A 28 -3.266 -2.808 -1.214 1.00 0.00 N ATOM 373 CA CYS A 28 -4.628 -2.876 -1.726 1.00 0.00 C ATOM 374 C CYS A 28 -4.631 -3.134 -3.220 1.00 0.00 C ATOM 375 O CYS A 28 -4.002 -2.412 -3.993 1.00 0.00 O ATOM 376 CB CYS A 28 -5.403 -1.588 -1.436 1.00 0.00 C ATOM 377 SG CYS A 28 -7.002 -1.480 -2.271 1.00 0.00 S ATOM 0 H CYS A 28 -2.857 -1.874 -1.212 1.00 0.00 H new ATOM 0 HA CYS A 28 -5.120 -3.703 -1.214 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -5.561 -1.507 -0.361 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -4.792 -0.735 -1.733 1.00 0.00 H new ATOM 0 HG CYS A 28 -7.944 -1.337 -1.387 1.00 0.00 H new ATOM 383 N ILE A 29 -5.336 -4.172 -3.616 1.00 0.00 N ATOM 384 CA ILE A 29 -5.506 -4.491 -5.016 1.00 0.00 C ATOM 385 C ILE A 29 -6.983 -4.492 -5.369 1.00 0.00 C ATOM 386 O ILE A 29 -7.793 -5.170 -4.730 1.00 0.00 O ATOM 387 CB ILE A 29 -4.877 -5.850 -5.384 1.00 0.00 C ATOM 388 CG1 ILE A 29 -5.302 -6.924 -4.381 1.00 0.00 C ATOM 389 CG2 ILE A 29 -3.360 -5.733 -5.444 1.00 0.00 C ATOM 390 CD1 ILE A 29 -4.804 -8.310 -4.722 1.00 0.00 C ATOM 0 H ILE A 29 -5.805 -4.816 -2.979 1.00 0.00 H new ATOM 0 HA ILE A 29 -4.988 -3.725 -5.592 1.00 0.00 H new ATOM 0 HB ILE A 29 -5.235 -6.145 -6.370 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -4.935 -6.650 -3.392 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -6.390 -6.943 -4.323 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.931 -6.700 -5.705 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -3.081 -4.997 -6.198 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -2.981 -5.418 -4.472 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -5.146 -9.016 -3.965 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -5.192 -8.607 -5.696 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -3.714 -8.308 -4.751 1.00 0.00 H new ATOM 402 N LEU A 30 -7.333 -3.693 -6.357 1.00 0.00 N ATOM 403 CA LEU A 30 -8.704 -3.600 -6.821 1.00 0.00 C ATOM 404 C LEU A 30 -9.063 -4.823 -7.659 1.00 0.00 C ATOM 405 O LEU A 30 -8.890 -4.833 -8.878 1.00 0.00 O ATOM 406 CB LEU A 30 -8.927 -2.317 -7.633 1.00 0.00 C ATOM 407 CG LEU A 30 -8.885 -1.009 -6.833 1.00 0.00 C ATOM 408 CD1 LEU A 30 -7.460 -0.630 -6.463 1.00 0.00 C ATOM 409 CD2 LEU A 30 -9.554 0.112 -7.614 1.00 0.00 C ATOM 0 H LEU A 30 -6.679 -3.092 -6.859 1.00 0.00 H new ATOM 0 HA LEU A 30 -9.354 -3.566 -5.947 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -8.170 -2.268 -8.415 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -9.895 -2.387 -8.130 1.00 0.00 H new ATOM 0 HG LEU A 30 -9.436 -1.165 -5.906 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -7.467 0.301 -5.897 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -7.019 -1.421 -5.856 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -6.871 -0.499 -7.371 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -9.516 1.033 -7.033 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -9.033 0.258 -8.560 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -10.594 -0.151 -7.810 1.00 0.00 H new ATOM 421 N GLY A 31 -9.551 -5.857 -6.990 1.00 0.00 N ATOM 422 CA GLY A 31 -9.932 -7.066 -7.660 1.00 0.00 C ATOM 423 C GLY A 31 -9.234 -8.276 -7.093 1.00 0.00 C ATOM 424 O GLY A 31 -8.011 -8.389 -7.162 1.00 0.00 O ATOM 0 H GLY A 31 -9.688 -5.871 -5.979 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -11.011 -7.200 -7.579 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -9.700 -6.979 -8.722 1.00 0.00 H new ATOM 428 N ARG A 32 -10.017 -9.172 -6.521 1.00 0.00 N ATOM 429 CA ARG A 32 -9.494 -10.398 -5.942 1.00 0.00 C ATOM 430 C ARG A 32 -10.589 -11.457 -5.961 1.00 0.00 C ATOM 431 O ARG A 32 -11.272 -11.677 -4.964 1.00 0.00 O ATOM 432 CB ARG A 32 -9.014 -10.139 -4.510 1.00 0.00 C ATOM 433 CG ARG A 32 -8.098 -11.217 -3.955 1.00 0.00 C ATOM 434 CD ARG A 32 -6.800 -11.295 -4.741 1.00 0.00 C ATOM 435 NE ARG A 32 -5.783 -12.072 -4.033 1.00 0.00 N ATOM 436 CZ ARG A 32 -4.495 -12.117 -4.380 1.00 0.00 C ATOM 437 NH1 ARG A 32 -4.057 -11.465 -5.450 1.00 0.00 N ATOM 438 NH2 ARG A 32 -3.645 -12.823 -3.649 1.00 0.00 N ATOM 0 H ARG A 32 -11.029 -9.072 -6.444 1.00 0.00 H new ATOM 0 HA ARG A 32 -8.643 -10.751 -6.524 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -8.491 -9.183 -4.482 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -9.883 -10.046 -3.859 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -7.880 -11.008 -2.908 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -8.605 -12.181 -3.989 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -6.991 -11.747 -5.714 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -6.425 -10.288 -4.925 1.00 0.00 H new ATOM 0 HE ARG A 32 -6.077 -12.615 -3.221 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -4.707 -10.922 -6.018 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -3.070 -11.507 -5.705 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -3.976 -13.328 -2.827 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -2.659 -12.862 -3.908 1.00 0.00 H new ATOM 452 N GLY A 33 -10.782 -12.072 -7.118 1.00 0.00 N ATOM 453 CA GLY A 33 -11.853 -13.033 -7.279 1.00 0.00 C ATOM 454 C GLY A 33 -13.181 -12.340 -7.488 1.00 0.00 C ATOM 455 O GLY A 33 -13.555 -12.026 -8.618 1.00 0.00 O ATOM 0 H GLY A 33 -10.213 -11.922 -7.951 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -11.640 -13.681 -8.129 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -11.908 -13.672 -6.398 1.00 0.00 H new ATOM 459 N ASP A 34 -13.888 -12.084 -6.397 1.00 0.00 N ATOM 460 CA ASP A 34 -15.131 -11.329 -6.453 1.00 0.00 C ATOM 461 C ASP A 34 -14.996 -10.061 -5.617 1.00 0.00 C ATOM 462 O ASP A 34 -15.976 -9.369 -5.335 1.00 0.00 O ATOM 463 CB ASP A 34 -16.317 -12.177 -5.968 1.00 0.00 C ATOM 464 CG ASP A 34 -16.316 -12.413 -4.471 1.00 0.00 C ATOM 465 OD1 ASP A 34 -15.345 -13.006 -3.956 1.00 0.00 O ATOM 466 OD2 ASP A 34 -17.304 -12.034 -3.806 1.00 0.00 O ATOM 0 H ASP A 34 -13.621 -12.389 -5.461 1.00 0.00 H new ATOM 0 HA ASP A 34 -15.327 -11.054 -7.489 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -17.247 -11.683 -6.250 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -16.300 -13.139 -6.480 1.00 0.00 H new ATOM 471 N SER A 35 -13.759 -9.754 -5.244 1.00 0.00 N ATOM 472 CA SER A 35 -13.457 -8.576 -4.457 1.00 0.00 C ATOM 473 C SER A 35 -13.212 -7.399 -5.381 1.00 0.00 C ATOM 474 O SER A 35 -12.718 -7.562 -6.497 1.00 0.00 O ATOM 475 CB SER A 35 -12.215 -8.818 -3.595 1.00 0.00 C ATOM 476 OG SER A 35 -11.979 -7.739 -2.701 1.00 0.00 O ATOM 0 H SER A 35 -12.942 -10.317 -5.481 1.00 0.00 H new ATOM 0 HA SER A 35 -14.303 -8.360 -3.804 1.00 0.00 H new ATOM 0 HB2 SER A 35 -12.340 -9.740 -3.028 1.00 0.00 H new ATOM 0 HB3 SER A 35 -11.346 -8.954 -4.239 1.00 0.00 H new ATOM 0 HG SER A 35 -12.007 -8.067 -1.778 1.00 0.00 H new ATOM 482 N LYS A 36 -13.556 -6.221 -4.903 1.00 0.00 N ATOM 483 CA LYS A 36 -13.447 -5.008 -5.695 1.00 0.00 C ATOM 484 C LYS A 36 -12.145 -4.291 -5.363 1.00 0.00 C ATOM 485 O LYS A 36 -11.479 -3.757 -6.239 1.00 0.00 O ATOM 486 CB LYS A 36 -14.646 -4.080 -5.442 1.00 0.00 C ATOM 487 CG LYS A 36 -16.004 -4.729 -5.697 1.00 0.00 C ATOM 488 CD LYS A 36 -16.531 -5.453 -4.465 1.00 0.00 C ATOM 489 CE LYS A 36 -17.854 -6.148 -4.739 1.00 0.00 C ATOM 490 NZ LYS A 36 -17.709 -7.262 -5.713 1.00 0.00 N ATOM 0 H LYS A 36 -13.917 -6.075 -3.960 1.00 0.00 H new ATOM 0 HA LYS A 36 -13.447 -5.280 -6.750 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -14.610 -3.732 -4.410 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -14.551 -3.200 -6.079 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -16.719 -3.965 -6.002 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -15.919 -5.435 -6.523 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -15.797 -6.187 -4.134 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -16.658 -4.739 -3.651 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -18.260 -6.535 -3.804 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -18.572 -5.423 -5.123 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -18.557 -7.863 -5.682 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -17.595 -6.873 -6.671 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -16.873 -7.831 -5.468 1.00 0.00 H new ATOM 504 N ASN A 37 -11.817 -4.280 -4.083 1.00 0.00 N ATOM 505 CA ASN A 37 -10.580 -3.733 -3.566 1.00 0.00 C ATOM 506 C ASN A 37 -10.235 -4.467 -2.276 1.00 0.00 C ATOM 507 O ASN A 37 -11.020 -4.476 -1.328 1.00 0.00 O ATOM 508 CB ASN A 37 -10.735 -2.232 -3.329 1.00 0.00 C ATOM 509 CG ASN A 37 -12.003 -1.874 -2.575 1.00 0.00 C ATOM 510 OD1 ASN A 37 -13.047 -1.618 -3.175 1.00 0.00 O ATOM 511 ND2 ASN A 37 -11.926 -1.862 -1.261 1.00 0.00 N ATOM 0 H ASN A 37 -12.422 -4.662 -3.356 1.00 0.00 H new ATOM 0 HA ASN A 37 -9.770 -3.870 -4.282 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -9.873 -1.868 -2.770 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -10.733 -1.717 -4.290 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -12.750 -1.635 -0.704 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -11.043 -2.080 -0.800 1.00 0.00 H new ATOM 518 N GLN A 38 -9.088 -5.116 -2.245 1.00 0.00 N ATOM 519 CA GLN A 38 -8.733 -5.942 -1.105 1.00 0.00 C ATOM 520 C GLN A 38 -7.427 -5.484 -0.475 1.00 0.00 C ATOM 521 O GLN A 38 -6.467 -5.172 -1.176 1.00 0.00 O ATOM 522 CB GLN A 38 -8.610 -7.406 -1.531 1.00 0.00 C ATOM 523 CG GLN A 38 -8.317 -8.351 -0.377 1.00 0.00 C ATOM 524 CD GLN A 38 -9.559 -8.779 0.385 1.00 0.00 C ATOM 525 OE1 GLN A 38 -10.587 -7.945 0.393 1.00 0.00 O flip ATOM 526 NE2 GLN A 38 -9.597 -9.869 0.950 1.00 0.00 N flip ATOM 0 H GLN A 38 -8.390 -5.089 -2.989 1.00 0.00 H new ATOM 0 HA GLN A 38 -9.526 -5.843 -0.364 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -9.536 -7.714 -2.016 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -7.817 -7.495 -2.273 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -7.813 -9.237 -0.762 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -7.626 -7.866 0.313 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -8.785 -10.486 0.923 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -10.440 -10.157 1.446 1.00 0.00 H new ATOM 535 N CYS A 39 -7.408 -5.452 0.849 1.00 0.00 N ATOM 536 CA CYS A 39 -6.205 -5.143 1.593 1.00 0.00 C ATOM 537 C CYS A 39 -5.435 -6.424 1.892 1.00 0.00 C ATOM 538 O CYS A 39 -5.613 -7.038 2.945 1.00 0.00 O ATOM 539 CB CYS A 39 -6.551 -4.418 2.894 1.00 0.00 C ATOM 540 SG CYS A 39 -7.188 -2.737 2.675 1.00 0.00 S ATOM 0 H CYS A 39 -8.224 -5.639 1.432 1.00 0.00 H new ATOM 0 HA CYS A 39 -5.579 -4.486 0.989 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -7.292 -5.005 3.436 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -5.659 -4.376 3.519 1.00 0.00 H new ATOM 0 HG CYS A 39 -6.297 -1.880 3.076 1.00 0.00 H new ATOM 546 N VAL A 40 -4.585 -6.827 0.958 1.00 0.00 N ATOM 547 CA VAL A 40 -3.800 -8.038 1.114 1.00 0.00 C ATOM 548 C VAL A 40 -2.500 -7.709 1.838 1.00 0.00 C ATOM 549 O VAL A 40 -2.140 -6.539 1.971 1.00 0.00 O ATOM 550 CB VAL A 40 -3.505 -8.682 -0.262 1.00 0.00 C ATOM 551 CG1 VAL A 40 -2.352 -7.986 -0.969 1.00 0.00 C ATOM 552 CG2 VAL A 40 -3.242 -10.175 -0.127 1.00 0.00 C ATOM 0 H VAL A 40 -4.423 -6.329 0.082 1.00 0.00 H new ATOM 0 HA VAL A 40 -4.369 -8.756 1.704 1.00 0.00 H new ATOM 0 HB VAL A 40 -4.395 -8.553 -0.879 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -2.173 -8.465 -1.932 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -2.602 -6.937 -1.126 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -1.453 -8.057 -0.356 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -3.038 -10.599 -1.110 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -2.382 -10.336 0.523 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -4.118 -10.661 0.303 1.00 0.00 H new ATOM 562 N THR A 41 -1.806 -8.725 2.313 1.00 0.00 N ATOM 563 CA THR A 41 -0.598 -8.510 3.073 1.00 0.00 C ATOM 564 C THR A 41 0.618 -8.443 2.167 1.00 0.00 C ATOM 565 O THR A 41 0.801 -9.266 1.267 1.00 0.00 O ATOM 566 CB THR A 41 -0.404 -9.604 4.133 1.00 0.00 C ATOM 567 OG1 THR A 41 -0.526 -10.898 3.525 1.00 0.00 O ATOM 568 CG2 THR A 41 -1.432 -9.462 5.245 1.00 0.00 C ATOM 0 H THR A 41 -2.060 -9.704 2.184 1.00 0.00 H new ATOM 0 HA THR A 41 -0.704 -7.551 3.581 1.00 0.00 H new ATOM 0 HB THR A 41 0.592 -9.496 4.563 1.00 0.00 H new ATOM 0 HG1 THR A 41 -0.400 -11.592 4.205 1.00 0.00 H new ATOM 0 HG21 THR A 41 -1.277 -10.247 5.986 1.00 0.00 H new ATOM 0 HG22 THR A 41 -1.322 -8.487 5.720 1.00 0.00 H new ATOM 0 HG23 THR A 41 -2.435 -9.550 4.827 1.00 0.00 H new ATOM 576 N GLY A 42 1.420 -7.428 2.404 1.00 0.00 N ATOM 577 CA GLY A 42 2.636 -7.225 1.657 1.00 0.00 C ATOM 578 C GLY A 42 3.147 -5.825 1.875 1.00 0.00 C ATOM 579 O GLY A 42 3.065 -5.305 2.981 1.00 0.00 O ATOM 0 H GLY A 42 1.245 -6.723 3.120 1.00 0.00 H new ATOM 0 HA2 GLY A 42 3.389 -7.949 1.969 1.00 0.00 H new ATOM 0 HA3 GLY A 42 2.453 -7.393 0.596 1.00 0.00 H new ATOM 583 N GLU A 43 3.649 -5.203 0.833 1.00 0.00 N ATOM 584 CA GLU A 43 4.072 -3.818 0.913 1.00 0.00 C ATOM 585 C GLU A 43 3.645 -3.092 -0.344 1.00 0.00 C ATOM 586 O GLU A 43 4.133 -3.375 -1.439 1.00 0.00 O ATOM 587 CB GLU A 43 5.587 -3.692 1.131 1.00 0.00 C ATOM 588 CG GLU A 43 6.067 -4.305 2.440 1.00 0.00 C ATOM 589 CD GLU A 43 7.381 -3.725 2.928 1.00 0.00 C ATOM 590 OE1 GLU A 43 8.252 -3.407 2.094 1.00 0.00 O ATOM 591 OE2 GLU A 43 7.555 -3.601 4.158 1.00 0.00 O ATOM 0 H GLU A 43 3.776 -5.633 -0.083 1.00 0.00 H new ATOM 0 HA GLU A 43 3.592 -3.361 1.778 1.00 0.00 H new ATOM 0 HB2 GLU A 43 6.106 -4.173 0.302 1.00 0.00 H new ATOM 0 HB3 GLU A 43 5.862 -2.638 1.111 1.00 0.00 H new ATOM 0 HG2 GLU A 43 5.305 -4.154 3.205 1.00 0.00 H new ATOM 0 HG3 GLU A 43 6.179 -5.381 2.310 1.00 0.00 H new ATOM 598 N GLY A 44 2.698 -2.188 -0.184 1.00 0.00 N ATOM 599 CA GLY A 44 2.169 -1.475 -1.307 1.00 0.00 C ATOM 600 C GLY A 44 2.984 -0.251 -1.631 1.00 0.00 C ATOM 601 O GLY A 44 4.155 -0.154 -1.272 1.00 0.00 O ATOM 0 H GLY A 44 2.286 -1.937 0.715 1.00 0.00 H new ATOM 0 HA2 GLY A 44 2.143 -2.134 -2.175 1.00 0.00 H new ATOM 0 HA3 GLY A 44 1.140 -1.181 -1.098 1.00 0.00 H new ATOM 605 N THR A 45 2.342 0.700 -2.264 1.00 0.00 N ATOM 606 CA THR A 45 2.990 1.915 -2.693 1.00 0.00 C ATOM 607 C THR A 45 2.161 3.110 -2.265 1.00 0.00 C ATOM 608 O THR A 45 0.927 3.045 -2.276 1.00 0.00 O ATOM 609 CB THR A 45 3.156 1.940 -4.227 1.00 0.00 C ATOM 610 OG1 THR A 45 2.656 0.725 -4.806 1.00 0.00 O ATOM 611 CG2 THR A 45 4.613 2.127 -4.613 1.00 0.00 C ATOM 0 H THR A 45 1.350 0.653 -2.497 1.00 0.00 H new ATOM 0 HA THR A 45 3.977 1.957 -2.233 1.00 0.00 H new ATOM 0 HB THR A 45 2.582 2.783 -4.611 1.00 0.00 H new ATOM 0 HG1 THR A 45 2.767 0.757 -5.779 1.00 0.00 H new ATOM 0 HG21 THR A 45 4.703 2.141 -5.699 1.00 0.00 H new ATOM 0 HG22 THR A 45 4.979 3.070 -4.206 1.00 0.00 H new ATOM 0 HG23 THR A 45 5.204 1.304 -4.211 1.00 0.00 H new ATOM 619 N PRO A 46 2.818 4.200 -1.843 1.00 0.00 N ATOM 620 CA PRO A 46 2.131 5.450 -1.551 1.00 0.00 C ATOM 621 C PRO A 46 1.304 5.879 -2.751 1.00 0.00 C ATOM 622 O PRO A 46 1.744 5.737 -3.890 1.00 0.00 O ATOM 623 CB PRO A 46 3.268 6.438 -1.281 1.00 0.00 C ATOM 624 CG PRO A 46 4.408 5.584 -0.849 1.00 0.00 C ATOM 625 CD PRO A 46 4.268 4.298 -1.615 1.00 0.00 C ATOM 0 HA PRO A 46 1.439 5.378 -0.711 1.00 0.00 H new ATOM 0 HB2 PRO A 46 3.517 7.011 -2.174 1.00 0.00 H new ATOM 0 HB3 PRO A 46 2.995 7.156 -0.508 1.00 0.00 H new ATOM 0 HG2 PRO A 46 5.362 6.066 -1.065 1.00 0.00 H new ATOM 0 HG3 PRO A 46 4.377 5.405 0.226 1.00 0.00 H new ATOM 0 HD2 PRO A 46 4.822 4.325 -2.553 1.00 0.00 H new ATOM 0 HD3 PRO A 46 4.645 3.448 -1.047 1.00 0.00 H new ATOM 633 N LYS A 47 0.120 6.406 -2.498 1.00 0.00 N ATOM 634 CA LYS A 47 -0.837 6.641 -3.557 1.00 0.00 C ATOM 635 C LYS A 47 -0.617 7.997 -4.211 1.00 0.00 C ATOM 636 O LYS A 47 -0.818 9.039 -3.583 1.00 0.00 O ATOM 637 CB LYS A 47 -2.261 6.542 -2.992 1.00 0.00 C ATOM 638 CG LYS A 47 -3.335 6.671 -4.048 1.00 0.00 C ATOM 639 CD LYS A 47 -4.637 7.200 -3.462 1.00 0.00 C ATOM 640 CE LYS A 47 -5.543 7.783 -4.535 1.00 0.00 C ATOM 641 NZ LYS A 47 -6.714 8.492 -3.952 1.00 0.00 N ATOM 0 H LYS A 47 -0.199 6.678 -1.568 1.00 0.00 H new ATOM 0 HA LYS A 47 -0.698 5.880 -4.325 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -2.376 5.586 -2.482 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -2.402 7.322 -2.243 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -2.992 7.341 -4.837 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -3.511 5.699 -4.509 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -5.157 6.393 -2.946 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -4.416 7.965 -2.718 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -4.972 8.475 -5.155 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -5.892 6.983 -5.188 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -7.120 9.134 -4.662 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -7.432 7.797 -3.662 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -6.410 9.041 -3.123 1.00 0.00 H new ATOM 655 N PRO A 48 -0.185 7.991 -5.484 1.00 0.00 N ATOM 656 CA PRO A 48 -0.017 9.210 -6.268 1.00 0.00 C ATOM 657 C PRO A 48 -1.354 9.880 -6.518 1.00 0.00 C ATOM 658 O PRO A 48 -2.368 9.218 -6.753 1.00 0.00 O ATOM 659 CB PRO A 48 0.607 8.736 -7.584 1.00 0.00 C ATOM 660 CG PRO A 48 1.098 7.356 -7.310 1.00 0.00 C ATOM 661 CD PRO A 48 0.182 6.799 -6.260 1.00 0.00 C ATOM 0 HA PRO A 48 0.602 9.948 -5.757 1.00 0.00 H new ATOM 0 HB2 PRO A 48 -0.126 8.740 -8.391 1.00 0.00 H new ATOM 0 HB3 PRO A 48 1.423 9.390 -7.891 1.00 0.00 H new ATOM 0 HG2 PRO A 48 1.075 6.746 -8.213 1.00 0.00 H new ATOM 0 HG3 PRO A 48 2.131 7.370 -6.961 1.00 0.00 H new ATOM 0 HD2 PRO A 48 -0.692 6.317 -6.699 1.00 0.00 H new ATOM 0 HD3 PRO A 48 0.681 6.052 -5.643 1.00 0.00 H new ATOM 669 N GLN A 49 -1.337 11.194 -6.481 1.00 0.00 N ATOM 670 CA GLN A 49 -2.557 11.985 -6.477 1.00 0.00 C ATOM 671 C GLN A 49 -2.237 13.428 -6.824 1.00 0.00 C ATOM 672 O GLN A 49 -2.773 13.993 -7.772 1.00 0.00 O ATOM 673 CB GLN A 49 -3.213 11.905 -5.093 1.00 0.00 C ATOM 674 CG GLN A 49 -2.205 11.970 -3.952 1.00 0.00 C ATOM 675 CD GLN A 49 -2.816 11.782 -2.578 1.00 0.00 C ATOM 676 OE1 GLN A 49 -3.963 12.147 -2.331 1.00 0.00 O ATOM 677 NE2 GLN A 49 -2.049 11.191 -1.678 1.00 0.00 N ATOM 0 H GLN A 49 -0.481 11.748 -6.453 1.00 0.00 H new ATOM 0 HA GLN A 49 -3.248 11.591 -7.222 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -3.926 12.722 -4.987 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -3.779 10.976 -5.018 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -1.445 11.204 -4.108 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -1.697 12.934 -3.984 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -1.102 10.904 -1.925 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -2.404 11.022 -0.737 1.00 0.00 H new ATOM 686 N SER A 50 -1.337 13.994 -6.053 1.00 0.00 N ATOM 687 CA SER A 50 -0.903 15.360 -6.223 1.00 0.00 C ATOM 688 C SER A 50 0.534 15.440 -5.745 1.00 0.00 C ATOM 689 O SER A 50 0.915 14.688 -4.850 1.00 0.00 O ATOM 690 CB SER A 50 -1.797 16.303 -5.415 1.00 0.00 C ATOM 691 OG SER A 50 -1.451 17.660 -5.632 1.00 0.00 O ATOM 0 H SER A 50 -0.880 13.511 -5.280 1.00 0.00 H new ATOM 0 HA SER A 50 -0.971 15.662 -7.268 1.00 0.00 H new ATOM 0 HB2 SER A 50 -2.839 16.144 -5.691 1.00 0.00 H new ATOM 0 HB3 SER A 50 -1.709 16.069 -4.354 1.00 0.00 H new ATOM 0 HG SER A 50 -2.041 18.237 -5.103 1.00 0.00 H new ATOM 697 N HIS A 51 1.322 16.325 -6.355 1.00 0.00 N ATOM 698 CA HIS A 51 2.737 16.435 -6.068 1.00 0.00 C ATOM 699 C HIS A 51 3.007 16.407 -4.566 1.00 0.00 C ATOM 700 O HIS A 51 2.619 17.303 -3.820 1.00 0.00 O ATOM 701 CB HIS A 51 3.301 17.697 -6.738 1.00 0.00 C ATOM 702 CG HIS A 51 2.801 19.014 -6.205 1.00 0.00 C ATOM 703 ND1 HIS A 51 3.606 20.127 -6.111 1.00 0.00 N ATOM 704 CD2 HIS A 51 1.579 19.401 -5.762 1.00 0.00 C ATOM 705 CE1 HIS A 51 2.907 21.137 -5.637 1.00 0.00 C ATOM 706 NE2 HIS A 51 1.676 20.725 -5.417 1.00 0.00 N ATOM 0 H HIS A 51 0.990 16.982 -7.061 1.00 0.00 H new ATOM 0 HA HIS A 51 3.253 15.569 -6.484 1.00 0.00 H new ATOM 0 HB2 HIS A 51 4.387 17.679 -6.643 1.00 0.00 H new ATOM 0 HB3 HIS A 51 3.074 17.650 -7.803 1.00 0.00 H new ATOM 0 HD2 HIS A 51 0.696 18.783 -5.694 1.00 0.00 H new ATOM 0 HE1 HIS A 51 3.280 22.135 -5.459 1.00 0.00 H new ATOM 0 HE2 HIS A 51 0.917 21.298 -5.049 1.00 0.00 H new TER 715 HIS A 51