USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 327 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 17 SER OG : rot 180:sc= 0.0162 USER MOD Set 1.2: A 20 GLN :FLIP amide:sc= -0.886 F(o=-2.8!,f=-0.87) USER MOD Single : A 1 LEU N :NH3+ 170:sc= 0 (180deg=-0.0876) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= -0.22 USER MOD Single : A 14 ASN : amide:sc= -0.397 K(o=-0.4,f=-4.7!) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0.0397 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 1:sc= -1.69 USER MOD Single : A 26 HIS : no HD1:sc= -0.289 X(o=-0.29,f=0.0005) USER MOD Single : A 29 LYS NZ :NH3+ 167:sc= -0.0427 (180deg=-0.257) USER MOD Single : A 30 MET CE :methyl -175:sc= -1.52 (180deg=-1.54) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 165:sc= -0.0262 (180deg=-0.247) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 3.554 2.409 9.311 1.00 0.00 N ATOM 2 CA LEU A 1 3.051 1.948 7.996 1.00 0.00 C ATOM 3 C LEU A 1 2.543 3.127 7.168 1.00 0.00 C ATOM 4 O LEU A 1 1.512 3.032 6.498 1.00 0.00 O ATOM 5 CB LEU A 1 1.919 0.938 8.233 1.00 0.00 C ATOM 6 CG LEU A 1 1.431 0.195 6.992 1.00 0.00 C ATOM 7 CD1 LEU A 1 2.569 -0.568 6.334 1.00 0.00 C ATOM 8 CD2 LEU A 1 0.286 -0.744 7.348 1.00 0.00 C ATOM 0 H1 LEU A 1 3.736 1.586 9.921 1.00 0.00 H new ATOM 0 H2 LEU A 1 4.437 2.943 9.177 1.00 0.00 H new ATOM 0 H3 LEU A 1 2.843 3.022 9.759 1.00 0.00 H new ATOM 0 HA LEU A 1 3.862 1.476 7.441 1.00 0.00 H new ATOM 0 HB2 LEU A 1 2.257 0.204 8.965 1.00 0.00 H new ATOM 0 HB3 LEU A 1 1.073 1.464 8.676 1.00 0.00 H new ATOM 0 HG LEU A 1 1.062 0.931 6.277 1.00 0.00 H new ATOM 0 HD11 LEU A 1 2.196 -1.089 5.452 1.00 0.00 H new ATOM 0 HD12 LEU A 1 3.352 0.130 6.039 1.00 0.00 H new ATOM 0 HD13 LEU A 1 2.976 -1.293 7.039 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -0.049 -1.265 6.451 1.00 0.00 H new ATOM 0 HD22 LEU A 1 0.628 -1.471 8.084 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -0.541 -0.168 7.763 1.00 0.00 H new ATOM 22 N VAL A 2 3.267 4.237 7.218 1.00 0.00 N ATOM 23 CA VAL A 2 2.888 5.433 6.479 1.00 0.00 C ATOM 24 C VAL A 2 3.629 5.529 5.148 1.00 0.00 C ATOM 25 O VAL A 2 4.798 5.144 5.045 1.00 0.00 O ATOM 26 CB VAL A 2 3.156 6.711 7.300 1.00 0.00 C ATOM 27 CG1 VAL A 2 2.842 7.955 6.480 1.00 0.00 C ATOM 28 CG2 VAL A 2 2.344 6.698 8.588 1.00 0.00 C ATOM 0 H VAL A 2 4.123 4.334 7.765 1.00 0.00 H new ATOM 0 HA VAL A 2 1.819 5.352 6.284 1.00 0.00 H new ATOM 0 HB VAL A 2 4.214 6.734 7.561 1.00 0.00 H new ATOM 0 HG11 VAL A 2 3.038 8.844 7.079 1.00 0.00 H new ATOM 0 HG12 VAL A 2 3.470 7.972 5.589 1.00 0.00 H new ATOM 0 HG13 VAL A 2 1.793 7.941 6.184 1.00 0.00 H new ATOM 0 HG21 VAL A 2 2.546 7.607 9.154 1.00 0.00 H new ATOM 0 HG22 VAL A 2 1.282 6.648 8.348 1.00 0.00 H new ATOM 0 HG23 VAL A 2 2.622 5.829 9.185 1.00 0.00 H new ATOM 38 N LEU A 3 2.939 6.050 4.142 1.00 0.00 N ATOM 39 CA LEU A 3 3.495 6.225 2.807 1.00 0.00 C ATOM 40 C LEU A 3 3.134 7.611 2.288 1.00 0.00 C ATOM 41 O LEU A 3 2.023 8.091 2.519 1.00 0.00 O ATOM 42 CB LEU A 3 2.928 5.180 1.841 1.00 0.00 C ATOM 43 CG LEU A 3 3.067 3.721 2.266 1.00 0.00 C ATOM 44 CD1 LEU A 3 2.182 2.842 1.396 1.00 0.00 C ATOM 45 CD2 LEU A 3 4.514 3.274 2.171 1.00 0.00 C ATOM 0 H LEU A 3 1.973 6.365 4.230 1.00 0.00 H new ATOM 0 HA LEU A 3 4.577 6.107 2.867 1.00 0.00 H new ATOM 0 HB2 LEU A 3 1.870 5.393 1.689 1.00 0.00 H new ATOM 0 HB3 LEU A 3 3.420 5.304 0.876 1.00 0.00 H new ATOM 0 HG LEU A 3 2.748 3.626 3.304 1.00 0.00 H new ATOM 0 HD11 LEU A 3 2.286 1.802 1.705 1.00 0.00 H new ATOM 0 HD12 LEU A 3 1.142 3.151 1.506 1.00 0.00 H new ATOM 0 HD13 LEU A 3 2.482 2.943 0.353 1.00 0.00 H new ATOM 0 HD21 LEU A 3 4.594 2.231 2.478 1.00 0.00 H new ATOM 0 HD22 LEU A 3 4.860 3.377 1.142 1.00 0.00 H new ATOM 0 HD23 LEU A 3 5.129 3.892 2.824 1.00 0.00 H new ATOM 57 N LYS A 4 4.052 8.245 1.576 1.00 0.00 N ATOM 58 CA LYS A 4 3.788 9.566 1.019 1.00 0.00 C ATOM 59 C LYS A 4 2.601 9.478 0.071 1.00 0.00 C ATOM 60 O LYS A 4 1.732 10.351 0.034 1.00 0.00 O ATOM 61 CB LYS A 4 5.005 10.097 0.250 1.00 0.00 C ATOM 62 CG LYS A 4 6.232 10.368 1.106 1.00 0.00 C ATOM 63 CD LYS A 4 6.700 9.120 1.837 1.00 0.00 C ATOM 64 CE LYS A 4 8.136 9.261 2.315 1.00 0.00 C ATOM 65 NZ LYS A 4 8.543 8.133 3.193 1.00 0.00 N ATOM 0 H LYS A 4 4.979 7.872 1.370 1.00 0.00 H new ATOM 0 HA LYS A 4 3.573 10.250 1.840 1.00 0.00 H new ATOM 0 HB2 LYS A 4 5.271 9.376 -0.523 1.00 0.00 H new ATOM 0 HB3 LYS A 4 4.722 11.019 -0.257 1.00 0.00 H new ATOM 0 HG2 LYS A 4 7.038 10.744 0.476 1.00 0.00 H new ATOM 0 HG3 LYS A 4 6.004 11.149 1.831 1.00 0.00 H new ATOM 0 HD2 LYS A 4 6.048 8.931 2.690 1.00 0.00 H new ATOM 0 HD3 LYS A 4 6.618 8.257 1.176 1.00 0.00 H new ATOM 0 HE2 LYS A 4 8.802 9.309 1.453 1.00 0.00 H new ATOM 0 HE3 LYS A 4 8.247 10.200 2.856 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 9.528 8.268 3.497 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 7.924 8.102 4.028 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 8.462 7.238 2.669 1.00 0.00 H new ATOM 79 N TYR A 5 2.594 8.409 -0.701 1.00 0.00 N ATOM 80 CA TYR A 5 1.560 8.150 -1.685 1.00 0.00 C ATOM 81 C TYR A 5 1.590 6.679 -2.072 1.00 0.00 C ATOM 82 O TYR A 5 2.648 6.047 -2.027 1.00 0.00 O ATOM 83 CB TYR A 5 1.785 9.039 -2.910 1.00 0.00 C ATOM 84 CG TYR A 5 3.230 9.076 -3.357 1.00 0.00 C ATOM 85 CD1 TYR A 5 3.794 8.013 -4.052 1.00 0.00 C ATOM 86 CD2 TYR A 5 4.039 10.165 -3.058 1.00 0.00 C ATOM 87 CE1 TYR A 5 5.120 8.038 -4.436 1.00 0.00 C ATOM 88 CE2 TYR A 5 5.365 10.199 -3.444 1.00 0.00 C ATOM 89 CZ TYR A 5 5.901 9.133 -4.131 1.00 0.00 C ATOM 90 OH TYR A 5 7.227 9.159 -4.511 1.00 0.00 O ATOM 0 H TYR A 5 3.314 7.687 -0.663 1.00 0.00 H new ATOM 0 HA TYR A 5 0.581 8.381 -1.266 1.00 0.00 H new ATOM 0 HB2 TYR A 5 1.166 8.679 -3.732 1.00 0.00 H new ATOM 0 HB3 TYR A 5 1.455 10.053 -2.682 1.00 0.00 H new ATOM 0 HD1 TYR A 5 3.186 7.154 -4.295 1.00 0.00 H new ATOM 0 HD2 TYR A 5 3.624 11.000 -2.514 1.00 0.00 H new ATOM 0 HE1 TYR A 5 5.544 7.203 -4.973 1.00 0.00 H new ATOM 0 HE2 TYR A 5 5.978 11.057 -3.208 1.00 0.00 H new ATOM 0 HH TYR A 5 7.634 10.002 -4.220 1.00 0.00 H new ATOM 100 N CYS A 6 0.439 6.135 -2.424 1.00 0.00 N ATOM 101 CA CYS A 6 0.350 4.732 -2.792 1.00 0.00 C ATOM 102 C CYS A 6 0.988 4.495 -4.156 1.00 0.00 C ATOM 103 O CYS A 6 0.569 5.082 -5.159 1.00 0.00 O ATOM 104 CB CYS A 6 -1.110 4.280 -2.821 1.00 0.00 C ATOM 105 SG CYS A 6 -1.317 2.473 -2.931 1.00 0.00 S ATOM 0 H CYS A 6 -0.446 6.641 -2.463 1.00 0.00 H new ATOM 0 HA CYS A 6 0.888 4.150 -2.044 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.610 4.640 -1.922 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.608 4.746 -3.671 1.00 0.00 H new ATOM 110 N PRO A 7 2.009 3.629 -4.216 1.00 0.00 N ATOM 111 CA PRO A 7 2.701 3.314 -5.466 1.00 0.00 C ATOM 112 C PRO A 7 1.725 2.857 -6.545 1.00 0.00 C ATOM 113 O PRO A 7 0.815 2.068 -6.277 1.00 0.00 O ATOM 114 CB PRO A 7 3.650 2.177 -5.076 1.00 0.00 C ATOM 115 CG PRO A 7 3.855 2.334 -3.612 1.00 0.00 C ATOM 116 CD PRO A 7 2.568 2.886 -3.072 1.00 0.00 C ATOM 0 HA PRO A 7 3.216 4.178 -5.886 1.00 0.00 H new ATOM 0 HB2 PRO A 7 3.219 1.204 -5.312 1.00 0.00 H new ATOM 0 HB3 PRO A 7 4.594 2.247 -5.617 1.00 0.00 H new ATOM 0 HG2 PRO A 7 4.095 1.378 -3.147 1.00 0.00 H new ATOM 0 HG3 PRO A 7 4.686 3.008 -3.404 1.00 0.00 H new ATOM 0 HD2 PRO A 7 1.898 2.093 -2.742 1.00 0.00 H new ATOM 0 HD3 PRO A 7 2.738 3.537 -2.214 1.00 0.00 H new ATOM 124 N LYS A 8 1.910 3.360 -7.758 1.00 0.00 N ATOM 125 CA LYS A 8 1.038 3.011 -8.873 1.00 0.00 C ATOM 126 C LYS A 8 0.872 1.502 -9.001 1.00 0.00 C ATOM 127 O LYS A 8 -0.192 1.017 -9.381 1.00 0.00 O ATOM 128 CB LYS A 8 1.568 3.588 -10.173 1.00 0.00 C ATOM 129 CG LYS A 8 2.993 3.195 -10.493 1.00 0.00 C ATOM 130 CD LYS A 8 3.407 3.783 -11.819 1.00 0.00 C ATOM 131 CE LYS A 8 2.771 3.038 -12.982 1.00 0.00 C ATOM 132 NZ LYS A 8 3.088 3.670 -14.286 1.00 0.00 N ATOM 0 H LYS A 8 2.657 4.012 -7.996 1.00 0.00 H new ATOM 0 HA LYS A 8 0.059 3.444 -8.668 1.00 0.00 H new ATOM 0 HB2 LYS A 8 0.922 3.266 -10.990 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.505 4.675 -10.127 1.00 0.00 H new ATOM 0 HG2 LYS A 8 3.661 3.546 -9.706 1.00 0.00 H new ATOM 0 HG3 LYS A 8 3.081 2.109 -10.525 1.00 0.00 H new ATOM 0 HD2 LYS A 8 3.120 4.834 -11.858 1.00 0.00 H new ATOM 0 HD3 LYS A 8 4.492 3.746 -11.912 1.00 0.00 H new ATOM 0 HE2 LYS A 8 3.120 2.005 -12.985 1.00 0.00 H new ATOM 0 HE3 LYS A 8 1.690 3.009 -12.846 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 2.635 3.131 -15.052 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 2.733 4.647 -14.293 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 4.118 3.675 -14.428 1.00 0.00 H new ATOM 146 N ILE A 9 1.926 0.765 -8.683 1.00 0.00 N ATOM 147 CA ILE A 9 1.892 -0.691 -8.765 1.00 0.00 C ATOM 148 C ILE A 9 0.812 -1.250 -7.846 1.00 0.00 C ATOM 149 O ILE A 9 0.198 -2.280 -8.139 1.00 0.00 O ATOM 150 CB ILE A 9 3.257 -1.316 -8.390 1.00 0.00 C ATOM 151 CG1 ILE A 9 3.216 -2.843 -8.516 1.00 0.00 C ATOM 152 CG2 ILE A 9 3.659 -0.915 -6.978 1.00 0.00 C ATOM 153 CD1 ILE A 9 2.947 -3.334 -9.922 1.00 0.00 C ATOM 0 H ILE A 9 2.816 1.149 -8.366 1.00 0.00 H new ATOM 0 HA ILE A 9 1.666 -0.952 -9.799 1.00 0.00 H new ATOM 0 HB ILE A 9 4.003 -0.936 -9.088 1.00 0.00 H new ATOM 0 HG12 ILE A 9 4.167 -3.252 -8.174 1.00 0.00 H new ATOM 0 HG13 ILE A 9 2.445 -3.232 -7.852 1.00 0.00 H new ATOM 0 HG21 ILE A 9 4.621 -1.364 -6.732 1.00 0.00 H new ATOM 0 HG22 ILE A 9 3.739 0.170 -6.917 1.00 0.00 H new ATOM 0 HG23 ILE A 9 2.905 -1.264 -6.272 1.00 0.00 H new ATOM 0 HD11 ILE A 9 2.933 -4.424 -9.930 1.00 0.00 H new ATOM 0 HD12 ILE A 9 1.982 -2.956 -10.261 1.00 0.00 H new ATOM 0 HD13 ILE A 9 3.732 -2.976 -10.589 1.00 0.00 H new ATOM 165 N GLY A 10 0.591 -0.569 -6.733 1.00 0.00 N ATOM 166 CA GLY A 10 -0.408 -1.005 -5.781 1.00 0.00 C ATOM 167 C GLY A 10 -1.815 -0.599 -6.176 1.00 0.00 C ATOM 168 O GLY A 10 -2.108 -0.408 -7.357 1.00 0.00 O ATOM 0 H GLY A 10 1.088 0.282 -6.471 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.362 -2.090 -5.684 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.176 -0.587 -4.801 1.00 0.00 H new ATOM 172 N TYR A 11 -2.680 -0.460 -5.181 1.00 0.00 N ATOM 173 CA TYR A 11 -4.065 -0.065 -5.394 1.00 0.00 C ATOM 174 C TYR A 11 -4.603 0.596 -4.137 1.00 0.00 C ATOM 175 O TYR A 11 -4.416 0.079 -3.038 1.00 0.00 O ATOM 176 CB TYR A 11 -4.951 -1.270 -5.726 1.00 0.00 C ATOM 177 CG TYR A 11 -4.347 -2.245 -6.705 1.00 0.00 C ATOM 178 CD1 TYR A 11 -3.411 -3.181 -6.288 1.00 0.00 C ATOM 179 CD2 TYR A 11 -4.717 -2.233 -8.041 1.00 0.00 C ATOM 180 CE1 TYR A 11 -2.861 -4.082 -7.176 1.00 0.00 C ATOM 181 CE2 TYR A 11 -4.171 -3.130 -8.938 1.00 0.00 C ATOM 182 CZ TYR A 11 -3.244 -4.052 -8.501 1.00 0.00 C ATOM 183 OH TYR A 11 -2.700 -4.951 -9.393 1.00 0.00 O ATOM 0 H TYR A 11 -2.441 -0.618 -4.202 1.00 0.00 H new ATOM 0 HA TYR A 11 -4.086 0.627 -6.236 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -5.182 -1.800 -4.802 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -5.896 -0.908 -6.131 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -3.108 -3.204 -5.252 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -5.443 -1.511 -8.385 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -2.135 -4.806 -6.836 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -4.469 -3.109 -9.976 1.00 0.00 H new ATOM 0 HH TYR A 11 -3.077 -4.796 -10.284 1.00 0.00 H new ATOM 193 N CYS A 12 -5.278 1.718 -4.296 1.00 0.00 N ATOM 194 CA CYS A 12 -5.854 2.420 -3.161 1.00 0.00 C ATOM 195 C CYS A 12 -7.323 2.043 -3.013 1.00 0.00 C ATOM 196 O CYS A 12 -8.133 2.322 -3.898 1.00 0.00 O ATOM 197 CB CYS A 12 -5.696 3.930 -3.335 1.00 0.00 C ATOM 198 SG CYS A 12 -3.958 4.479 -3.366 1.00 0.00 S ATOM 0 H CYS A 12 -5.442 2.164 -5.198 1.00 0.00 H new ATOM 0 HA CYS A 12 -5.326 2.127 -2.254 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -6.182 4.234 -4.262 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -6.215 4.438 -2.522 1.00 0.00 H new ATOM 203 N SER A 13 -7.665 1.389 -1.912 1.00 0.00 N ATOM 204 CA SER A 13 -9.039 0.961 -1.680 1.00 0.00 C ATOM 205 C SER A 13 -9.342 0.861 -0.190 1.00 0.00 C ATOM 206 O SER A 13 -8.432 0.876 0.643 1.00 0.00 O ATOM 207 CB SER A 13 -9.281 -0.388 -2.361 1.00 0.00 C ATOM 208 OG SER A 13 -8.920 -0.333 -3.731 1.00 0.00 O ATOM 0 H SER A 13 -7.013 1.143 -1.167 1.00 0.00 H new ATOM 0 HA SER A 13 -9.708 1.708 -2.107 1.00 0.00 H new ATOM 0 HB2 SER A 13 -8.702 -1.163 -1.859 1.00 0.00 H new ATOM 0 HB3 SER A 13 -10.331 -0.664 -2.268 1.00 0.00 H new ATOM 0 HG SER A 13 -9.081 -1.206 -4.147 1.00 0.00 H new ATOM 214 N ASN A 14 -10.626 0.768 0.133 1.00 0.00 N ATOM 215 CA ASN A 14 -11.077 0.672 1.517 1.00 0.00 C ATOM 216 C ASN A 14 -10.376 -0.479 2.228 1.00 0.00 C ATOM 217 O ASN A 14 -10.131 -0.428 3.433 1.00 0.00 O ATOM 218 CB ASN A 14 -12.596 0.475 1.569 1.00 0.00 C ATOM 219 CG ASN A 14 -13.150 0.589 2.979 1.00 0.00 C ATOM 220 OD1 ASN A 14 -12.779 -0.170 3.874 1.00 0.00 O ATOM 221 ND2 ASN A 14 -14.042 1.544 3.188 1.00 0.00 N ATOM 0 H ASN A 14 -11.381 0.757 -0.553 1.00 0.00 H new ATOM 0 HA ASN A 14 -10.825 1.602 2.026 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -13.077 1.217 0.932 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -12.846 -0.505 1.162 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -14.446 1.670 4.116 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -14.325 2.154 2.421 1.00 0.00 H new ATOM 228 N THR A 15 -10.049 -1.512 1.469 1.00 0.00 N ATOM 229 CA THR A 15 -9.370 -2.676 2.006 1.00 0.00 C ATOM 230 C THR A 15 -8.525 -3.347 0.925 1.00 0.00 C ATOM 231 O THR A 15 -8.764 -3.152 -0.269 1.00 0.00 O ATOM 232 CB THR A 15 -10.371 -3.686 2.601 1.00 0.00 C ATOM 233 OG1 THR A 15 -11.444 -3.925 1.677 1.00 0.00 O ATOM 234 CG2 THR A 15 -10.939 -3.183 3.918 1.00 0.00 C ATOM 0 H THR A 15 -10.246 -1.566 0.470 1.00 0.00 H new ATOM 0 HA THR A 15 -8.715 -2.337 2.809 1.00 0.00 H new ATOM 0 HB THR A 15 -9.835 -4.617 2.786 1.00 0.00 H new ATOM 0 HG1 THR A 15 -12.072 -4.569 2.065 1.00 0.00 H new ATOM 0 HG21 THR A 15 -11.642 -3.916 4.315 1.00 0.00 H new ATOM 0 HG22 THR A 15 -10.128 -3.035 4.631 1.00 0.00 H new ATOM 0 HG23 THR A 15 -11.455 -2.237 3.754 1.00 0.00 H new ATOM 242 N CYS A 16 -7.523 -4.103 1.347 1.00 0.00 N ATOM 243 CA CYS A 16 -6.617 -4.773 0.422 1.00 0.00 C ATOM 244 C CYS A 16 -6.806 -6.278 0.441 1.00 0.00 C ATOM 245 O CYS A 16 -7.062 -6.864 1.493 1.00 0.00 O ATOM 246 CB CYS A 16 -5.177 -4.437 0.802 1.00 0.00 C ATOM 247 SG CYS A 16 -4.861 -2.650 0.874 1.00 0.00 S ATOM 0 H CYS A 16 -7.315 -4.270 2.331 1.00 0.00 H new ATOM 0 HA CYS A 16 -6.839 -4.422 -0.586 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.950 -4.880 1.772 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.501 -4.891 0.078 1.00 0.00 H new ATOM 252 N SER A 17 -6.663 -6.905 -0.717 1.00 0.00 N ATOM 253 CA SER A 17 -6.789 -8.345 -0.808 1.00 0.00 C ATOM 254 C SER A 17 -5.751 -8.968 0.119 1.00 0.00 C ATOM 255 O SER A 17 -4.591 -8.559 0.105 1.00 0.00 O ATOM 256 CB SER A 17 -6.559 -8.802 -2.251 1.00 0.00 C ATOM 257 OG SER A 17 -7.232 -7.952 -3.168 1.00 0.00 O ATOM 0 H SER A 17 -6.461 -6.438 -1.601 1.00 0.00 H new ATOM 0 HA SER A 17 -7.790 -8.658 -0.512 1.00 0.00 H new ATOM 0 HB2 SER A 17 -5.491 -8.805 -2.469 1.00 0.00 H new ATOM 0 HB3 SER A 17 -6.912 -9.826 -2.372 1.00 0.00 H new ATOM 0 HG SER A 17 -7.069 -8.263 -4.083 1.00 0.00 H new ATOM 263 N LYS A 18 -6.159 -9.926 0.937 1.00 0.00 N ATOM 264 CA LYS A 18 -5.233 -10.549 1.870 1.00 0.00 C ATOM 265 C LYS A 18 -3.917 -10.865 1.169 1.00 0.00 C ATOM 266 O LYS A 18 -2.841 -10.729 1.749 1.00 0.00 O ATOM 267 CB LYS A 18 -5.834 -11.814 2.480 1.00 0.00 C ATOM 268 CG LYS A 18 -5.004 -12.386 3.621 1.00 0.00 C ATOM 269 CD LYS A 18 -4.837 -11.376 4.749 1.00 0.00 C ATOM 270 CE LYS A 18 -3.994 -11.930 5.885 1.00 0.00 C ATOM 271 NZ LYS A 18 -3.796 -10.930 6.967 1.00 0.00 N ATOM 0 H LYS A 18 -7.113 -10.286 0.974 1.00 0.00 H new ATOM 0 HA LYS A 18 -5.040 -9.847 2.681 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -6.837 -11.592 2.845 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -5.939 -12.570 1.702 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -5.483 -13.287 4.005 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -4.024 -12.681 3.247 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -4.372 -10.471 4.360 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -5.818 -11.092 5.130 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -4.476 -12.818 6.295 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -3.024 -12.243 5.498 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -3.216 -11.347 7.723 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -3.314 -10.093 6.582 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -4.720 -10.650 7.354 1.00 0.00 H new ATOM 285 N THR A 19 -4.014 -11.261 -0.090 1.00 0.00 N ATOM 286 CA THR A 19 -2.845 -11.573 -0.894 1.00 0.00 C ATOM 287 C THR A 19 -2.141 -10.289 -1.345 1.00 0.00 C ATOM 288 O THR A 19 -1.619 -10.206 -2.462 1.00 0.00 O ATOM 289 CB THR A 19 -3.250 -12.407 -2.126 1.00 0.00 C ATOM 290 OG1 THR A 19 -4.438 -11.854 -2.716 1.00 0.00 O ATOM 291 CG2 THR A 19 -3.498 -13.860 -1.745 1.00 0.00 C ATOM 0 H THR A 19 -4.901 -11.375 -0.581 1.00 0.00 H new ATOM 0 HA THR A 19 -2.155 -12.154 -0.281 1.00 0.00 H new ATOM 0 HB THR A 19 -2.432 -12.375 -2.845 1.00 0.00 H new ATOM 0 HG1 THR A 19 -4.692 -12.385 -3.500 1.00 0.00 H new ATOM 0 HG21 THR A 19 -3.782 -14.425 -2.632 1.00 0.00 H new ATOM 0 HG22 THR A 19 -2.589 -14.285 -1.320 1.00 0.00 H new ATOM 0 HG23 THR A 19 -4.301 -13.911 -1.010 1.00 0.00 H new ATOM 299 N GLN A 20 -2.144 -9.284 -0.474 1.00 0.00 N ATOM 300 CA GLN A 20 -1.532 -7.998 -0.775 1.00 0.00 C ATOM 301 C GLN A 20 -1.145 -7.277 0.511 1.00 0.00 C ATOM 302 O GLN A 20 -1.901 -7.274 1.483 1.00 0.00 O ATOM 303 CB GLN A 20 -2.503 -7.125 -1.577 1.00 0.00 C ATOM 304 CG GLN A 20 -2.963 -7.767 -2.878 1.00 0.00 C ATOM 305 CD GLN A 20 -3.944 -6.910 -3.655 1.00 0.00 C ATOM 306 OE1 GLN A 20 -3.964 -5.619 -3.375 1.00 0.00 O flip ATOM 307 NE2 GLN A 20 -4.663 -7.407 -4.520 1.00 0.00 N flip ATOM 0 H GLN A 20 -2.568 -9.339 0.452 1.00 0.00 H new ATOM 0 HA GLN A 20 -0.634 -8.177 -1.366 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -3.375 -6.905 -0.961 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -2.023 -6.172 -1.801 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -2.093 -7.969 -3.503 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -3.427 -8.728 -2.657 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -4.618 -8.409 -4.707 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -5.304 -6.817 -5.051 1.00 0.00 H new ATOM 316 N ILE A 21 0.028 -6.665 0.506 1.00 0.00 N ATOM 317 CA ILE A 21 0.517 -5.927 1.659 1.00 0.00 C ATOM 318 C ILE A 21 -0.316 -4.670 1.878 1.00 0.00 C ATOM 319 O ILE A 21 -0.615 -3.944 0.928 1.00 0.00 O ATOM 320 CB ILE A 21 1.998 -5.527 1.482 1.00 0.00 C ATOM 321 CG1 ILE A 21 2.875 -6.778 1.393 1.00 0.00 C ATOM 322 CG2 ILE A 21 2.452 -4.624 2.623 1.00 0.00 C ATOM 323 CD1 ILE A 21 4.333 -6.486 1.108 1.00 0.00 C ATOM 0 H ILE A 21 0.664 -6.665 -0.291 1.00 0.00 H new ATOM 0 HA ILE A 21 0.431 -6.581 2.527 1.00 0.00 H new ATOM 0 HB ILE A 21 2.100 -4.968 0.552 1.00 0.00 H new ATOM 0 HG12 ILE A 21 2.801 -7.329 2.331 1.00 0.00 H new ATOM 0 HG13 ILE A 21 2.485 -7.428 0.610 1.00 0.00 H new ATOM 0 HG21 ILE A 21 3.498 -4.354 2.479 1.00 0.00 H new ATOM 0 HG22 ILE A 21 1.842 -3.720 2.637 1.00 0.00 H new ATOM 0 HG23 ILE A 21 2.341 -5.151 3.571 1.00 0.00 H new ATOM 0 HD11 ILE A 21 4.889 -7.422 1.060 1.00 0.00 H new ATOM 0 HD12 ILE A 21 4.420 -5.963 0.156 1.00 0.00 H new ATOM 0 HD13 ILE A 21 4.741 -5.862 1.903 1.00 0.00 H new ATOM 335 N TRP A 22 -0.673 -4.420 3.131 1.00 0.00 N ATOM 336 CA TRP A 22 -1.456 -3.245 3.489 1.00 0.00 C ATOM 337 C TRP A 22 -0.520 -2.134 3.941 1.00 0.00 C ATOM 338 O TRP A 22 0.435 -2.389 4.678 1.00 0.00 O ATOM 339 CB TRP A 22 -2.436 -3.567 4.621 1.00 0.00 C ATOM 340 CG TRP A 22 -3.323 -4.745 4.353 1.00 0.00 C ATOM 341 CD1 TRP A 22 -2.933 -6.005 4.003 1.00 0.00 C ATOM 342 CD2 TRP A 22 -4.752 -4.772 4.419 1.00 0.00 C ATOM 343 NE1 TRP A 22 -4.032 -6.815 3.854 1.00 0.00 N ATOM 344 CE2 TRP A 22 -5.161 -6.080 4.102 1.00 0.00 C ATOM 345 CE3 TRP A 22 -5.726 -3.815 4.716 1.00 0.00 C ATOM 346 CZ2 TRP A 22 -6.500 -6.456 4.078 1.00 0.00 C ATOM 347 CZ3 TRP A 22 -7.056 -4.189 4.689 1.00 0.00 C ATOM 348 CH2 TRP A 22 -7.431 -5.499 4.373 1.00 0.00 C ATOM 0 H TRP A 22 -0.431 -5.019 3.920 1.00 0.00 H new ATOM 0 HA TRP A 22 -2.024 -2.928 2.614 1.00 0.00 H new ATOM 0 HB2 TRP A 22 -1.870 -3.754 5.534 1.00 0.00 H new ATOM 0 HB3 TRP A 22 -3.059 -2.692 4.806 1.00 0.00 H new ATOM 0 HD1 TRP A 22 -1.909 -6.319 3.863 1.00 0.00 H new ATOM 0 HE1 TRP A 22 -4.011 -7.803 3.600 1.00 0.00 H new ATOM 0 HE3 TRP A 22 -5.444 -2.802 4.962 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 -6.793 -7.467 3.835 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 -7.818 -3.458 4.916 1.00 0.00 H new ATOM 0 HH2 TRP A 22 -8.479 -5.760 4.362 1.00 0.00 H new ATOM 359 N ALA A 23 -0.789 -0.912 3.513 1.00 0.00 N ATOM 360 CA ALA A 23 0.042 0.220 3.891 1.00 0.00 C ATOM 361 C ALA A 23 -0.735 1.525 3.795 1.00 0.00 C ATOM 362 O ALA A 23 -1.506 1.733 2.864 1.00 0.00 O ATOM 363 CB ALA A 23 1.292 0.273 3.027 1.00 0.00 C ATOM 0 H ALA A 23 -1.574 -0.678 2.905 1.00 0.00 H new ATOM 0 HA ALA A 23 0.345 0.087 4.930 1.00 0.00 H new ATOM 0 HB1 ALA A 23 1.903 1.126 3.323 1.00 0.00 H new ATOM 0 HB2 ALA A 23 1.864 -0.646 3.158 1.00 0.00 H new ATOM 0 HB3 ALA A 23 1.007 0.377 1.980 1.00 0.00 H new ATOM 369 N THR A 24 -0.533 2.400 4.767 1.00 0.00 N ATOM 370 CA THR A 24 -1.209 3.683 4.791 1.00 0.00 C ATOM 371 C THR A 24 -0.473 4.687 3.910 1.00 0.00 C ATOM 372 O THR A 24 0.731 4.881 4.059 1.00 0.00 O ATOM 373 CB THR A 24 -1.284 4.225 6.231 1.00 0.00 C ATOM 374 OG1 THR A 24 -1.712 3.180 7.117 1.00 0.00 O ATOM 375 CG2 THR A 24 -2.249 5.399 6.325 1.00 0.00 C ATOM 0 H THR A 24 0.098 2.242 5.553 1.00 0.00 H new ATOM 0 HA THR A 24 -2.220 3.542 4.408 1.00 0.00 H new ATOM 0 HB THR A 24 -0.291 4.572 6.518 1.00 0.00 H new ATOM 0 HG1 THR A 24 -1.758 3.526 8.033 1.00 0.00 H new ATOM 0 HG21 THR A 24 -2.282 5.761 7.352 1.00 0.00 H new ATOM 0 HG22 THR A 24 -1.912 6.201 5.668 1.00 0.00 H new ATOM 0 HG23 THR A 24 -3.245 5.076 6.022 1.00 0.00 H new ATOM 383 N SER A 25 -1.190 5.329 2.998 1.00 0.00 N ATOM 384 CA SER A 25 -0.580 6.309 2.115 1.00 0.00 C ATOM 385 C SER A 25 -1.333 7.633 2.180 1.00 0.00 C ATOM 386 O SER A 25 -2.523 7.702 1.878 1.00 0.00 O ATOM 387 CB SER A 25 -0.534 5.781 0.678 1.00 0.00 C ATOM 388 OG SER A 25 -1.823 5.416 0.218 1.00 0.00 O ATOM 0 H SER A 25 -2.190 5.189 2.852 1.00 0.00 H new ATOM 0 HA SER A 25 0.443 6.483 2.448 1.00 0.00 H new ATOM 0 HB2 SER A 25 -0.115 6.544 0.022 1.00 0.00 H new ATOM 0 HB3 SER A 25 0.130 4.918 0.627 1.00 0.00 H new ATOM 0 HG SER A 25 -2.483 5.594 0.920 1.00 0.00 H new ATOM 394 N HIS A 26 -0.629 8.681 2.581 1.00 0.00 N ATOM 395 CA HIS A 26 -1.216 10.010 2.701 1.00 0.00 C ATOM 396 C HIS A 26 -1.948 10.385 1.420 1.00 0.00 C ATOM 397 O HIS A 26 -3.038 10.951 1.458 1.00 0.00 O ATOM 398 CB HIS A 26 -0.121 11.039 2.998 1.00 0.00 C ATOM 399 CG HIS A 26 -0.633 12.405 3.349 1.00 0.00 C ATOM 400 ND1 HIS A 26 0.200 13.470 3.617 1.00 0.00 N ATOM 401 CD2 HIS A 26 -1.896 12.878 3.484 1.00 0.00 C ATOM 402 CE1 HIS A 26 -0.525 14.534 3.901 1.00 0.00 C ATOM 403 NE2 HIS A 26 -1.801 14.205 3.827 1.00 0.00 N ATOM 0 H HIS A 26 0.359 8.637 2.831 1.00 0.00 H new ATOM 0 HA HIS A 26 -1.933 10.003 3.522 1.00 0.00 H new ATOM 0 HB2 HIS A 26 0.492 10.672 3.821 1.00 0.00 H new ATOM 0 HB3 HIS A 26 0.530 11.121 2.127 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -2.808 12.316 3.347 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -0.139 15.511 4.152 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -2.587 14.833 3.997 1.00 0.00 H new ATOM 412 N GLY A 27 -1.332 10.070 0.292 1.00 0.00 N ATOM 413 CA GLY A 27 -1.920 10.384 -0.996 1.00 0.00 C ATOM 414 C GLY A 27 -3.293 9.765 -1.197 1.00 0.00 C ATOM 415 O GLY A 27 -4.117 10.304 -1.939 1.00 0.00 O ATOM 0 H GLY A 27 -0.429 9.599 0.244 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -1.999 11.466 -1.097 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -1.254 10.037 -1.786 1.00 0.00 H new ATOM 419 N CYS A 28 -3.540 8.629 -0.554 1.00 0.00 N ATOM 420 CA CYS A 28 -4.819 7.944 -0.691 1.00 0.00 C ATOM 421 C CYS A 28 -5.609 7.936 0.616 1.00 0.00 C ATOM 422 O CYS A 28 -5.066 7.674 1.691 1.00 0.00 O ATOM 423 CB CYS A 28 -4.601 6.522 -1.207 1.00 0.00 C ATOM 424 SG CYS A 28 -4.060 6.460 -2.948 1.00 0.00 S ATOM 0 H CYS A 28 -2.875 8.165 0.064 1.00 0.00 H new ATOM 0 HA CYS A 28 -5.416 8.496 -1.417 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -3.855 6.028 -0.584 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -5.528 5.959 -1.102 1.00 0.00 H new ATOM 429 N LYS A 29 -6.896 8.240 0.503 1.00 0.00 N ATOM 430 CA LYS A 29 -7.800 8.297 1.647 1.00 0.00 C ATOM 431 C LYS A 29 -7.885 6.962 2.383 1.00 0.00 C ATOM 432 O LYS A 29 -7.787 6.908 3.609 1.00 0.00 O ATOM 433 CB LYS A 29 -9.204 8.700 1.178 1.00 0.00 C ATOM 434 CG LYS A 29 -9.747 7.814 0.059 1.00 0.00 C ATOM 435 CD LYS A 29 -11.207 8.103 -0.259 1.00 0.00 C ATOM 436 CE LYS A 29 -11.404 9.511 -0.806 1.00 0.00 C ATOM 437 NZ LYS A 29 -10.643 9.733 -2.062 1.00 0.00 N ATOM 0 H LYS A 29 -7.345 8.455 -0.387 1.00 0.00 H new ATOM 0 HA LYS A 29 -7.400 9.038 2.339 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -9.887 8.661 2.026 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -9.181 9.734 0.834 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -9.147 7.961 -0.839 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -9.641 6.768 0.345 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -11.570 7.377 -0.987 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -11.806 7.977 0.643 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -12.465 9.683 -0.990 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -11.088 10.238 -0.058 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -10.970 10.610 -2.516 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -9.629 9.813 -1.844 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -10.796 8.932 -2.707 1.00 0.00 H new ATOM 451 N MET A 30 -8.105 5.893 1.633 1.00 0.00 N ATOM 452 CA MET A 30 -8.246 4.564 2.213 1.00 0.00 C ATOM 453 C MET A 30 -6.885 3.929 2.496 1.00 0.00 C ATOM 454 O MET A 30 -6.026 4.557 3.115 1.00 0.00 O ATOM 455 CB MET A 30 -9.104 3.689 1.296 1.00 0.00 C ATOM 456 CG MET A 30 -10.537 4.186 1.170 1.00 0.00 C ATOM 457 SD MET A 30 -11.446 3.401 -0.178 1.00 0.00 S ATOM 458 CE MET A 30 -10.590 4.065 -1.607 1.00 0.00 C ATOM 0 H MET A 30 -8.190 5.919 0.617 1.00 0.00 H new ATOM 0 HA MET A 30 -8.751 4.653 3.175 1.00 0.00 H new ATOM 0 HB2 MET A 30 -8.649 3.654 0.306 1.00 0.00 H new ATOM 0 HB3 MET A 30 -9.112 2.669 1.679 1.00 0.00 H new ATOM 0 HG2 MET A 30 -11.062 4.004 2.108 1.00 0.00 H new ATOM 0 HG3 MET A 30 -10.528 5.265 1.014 1.00 0.00 H new ATOM 0 HE1 MET A 30 -11.095 3.741 -2.517 1.00 0.00 H new ATOM 0 HE2 MET A 30 -10.593 5.154 -1.559 1.00 0.00 H new ATOM 0 HE3 MET A 30 -9.561 3.705 -1.615 1.00 0.00 H new ATOM 468 N TYR A 31 -6.694 2.687 2.059 1.00 0.00 N ATOM 469 CA TYR A 31 -5.441 1.975 2.281 1.00 0.00 C ATOM 470 C TYR A 31 -4.689 1.786 0.976 1.00 0.00 C ATOM 471 O TYR A 31 -5.281 1.833 -0.104 1.00 0.00 O ATOM 472 CB TYR A 31 -5.700 0.590 2.884 1.00 0.00 C ATOM 473 CG TYR A 31 -6.499 0.586 4.168 1.00 0.00 C ATOM 474 CD1 TYR A 31 -7.794 1.085 4.212 1.00 0.00 C ATOM 475 CD2 TYR A 31 -5.962 0.055 5.333 1.00 0.00 C ATOM 476 CE1 TYR A 31 -8.527 1.060 5.381 1.00 0.00 C ATOM 477 CE2 TYR A 31 -6.690 0.025 6.504 1.00 0.00 C ATOM 478 CZ TYR A 31 -7.971 0.529 6.525 1.00 0.00 C ATOM 479 OH TYR A 31 -8.700 0.498 7.694 1.00 0.00 O ATOM 0 H TYR A 31 -7.395 2.152 1.547 1.00 0.00 H new ATOM 0 HA TYR A 31 -4.848 2.576 2.970 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -6.225 -0.017 2.146 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -4.741 0.107 3.070 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -8.235 1.499 3.317 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -4.957 -0.341 5.322 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -9.532 1.455 5.399 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -6.257 -0.392 7.401 1.00 0.00 H new ATOM 0 HH TYR A 31 -8.162 0.091 8.405 1.00 0.00 H new ATOM 489 N CYS A 32 -3.397 1.522 1.094 1.00 0.00 N ATOM 490 CA CYS A 32 -2.557 1.259 -0.059 1.00 0.00 C ATOM 491 C CYS A 32 -2.358 -0.243 -0.146 1.00 0.00 C ATOM 492 O CYS A 32 -1.989 -0.885 0.841 1.00 0.00 O ATOM 493 CB CYS A 32 -1.204 1.963 0.055 1.00 0.00 C ATOM 494 SG CYS A 32 -0.151 1.781 -1.421 1.00 0.00 S ATOM 0 H CYS A 32 -2.906 1.485 1.987 1.00 0.00 H new ATOM 0 HA CYS A 32 -3.040 1.644 -0.957 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.372 3.024 0.241 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.672 1.568 0.920 1.00 0.00 H new ATOM 499 N CYS A 33 -2.654 -0.801 -1.302 1.00 0.00 N ATOM 500 CA CYS A 33 -2.562 -2.233 -1.504 1.00 0.00 C ATOM 501 C CYS A 33 -1.502 -2.584 -2.533 1.00 0.00 C ATOM 502 O CYS A 33 -1.471 -2.004 -3.612 1.00 0.00 O ATOM 503 CB CYS A 33 -3.922 -2.737 -1.973 1.00 0.00 C ATOM 504 SG CYS A 33 -5.311 -2.064 -1.010 1.00 0.00 S ATOM 0 H CYS A 33 -2.963 -0.280 -2.122 1.00 0.00 H new ATOM 0 HA CYS A 33 -2.276 -2.706 -0.565 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -4.056 -2.475 -3.023 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -3.940 -3.825 -1.911 1.00 0.00 H new ATOM 509 N LEU A 34 -0.648 -3.543 -2.210 1.00 0.00 N ATOM 510 CA LEU A 34 0.398 -3.966 -3.130 1.00 0.00 C ATOM 511 C LEU A 34 0.644 -5.461 -2.990 1.00 0.00 C ATOM 512 O LEU A 34 0.483 -6.020 -1.909 1.00 0.00 O ATOM 513 CB LEU A 34 1.698 -3.196 -2.878 1.00 0.00 C ATOM 514 CG LEU A 34 1.541 -1.682 -2.730 1.00 0.00 C ATOM 515 CD1 LEU A 34 1.340 -1.311 -1.271 1.00 0.00 C ATOM 516 CD2 LEU A 34 2.739 -0.947 -3.318 1.00 0.00 C ATOM 0 H LEU A 34 -0.658 -4.042 -1.321 1.00 0.00 H new ATOM 0 HA LEU A 34 0.065 -3.750 -4.145 1.00 0.00 H new ATOM 0 HB2 LEU A 34 2.163 -3.587 -1.973 1.00 0.00 H new ATOM 0 HB3 LEU A 34 2.385 -3.395 -3.701 1.00 0.00 H new ATOM 0 HG LEU A 34 0.657 -1.374 -3.288 1.00 0.00 H new ATOM 0 HD11 LEU A 34 1.230 -0.230 -1.182 1.00 0.00 H new ATOM 0 HD12 LEU A 34 0.443 -1.800 -0.892 1.00 0.00 H new ATOM 0 HD13 LEU A 34 2.203 -1.637 -0.691 1.00 0.00 H new ATOM 0 HD21 LEU A 34 2.601 0.128 -3.199 1.00 0.00 H new ATOM 0 HD22 LEU A 34 3.646 -1.256 -2.799 1.00 0.00 H new ATOM 0 HD23 LEU A 34 2.828 -1.186 -4.378 1.00 0.00 H new ATOM 528 N PRO A 35 1.034 -6.130 -4.081 1.00 0.00 N ATOM 529 CA PRO A 35 1.302 -7.567 -4.061 1.00 0.00 C ATOM 530 C PRO A 35 2.311 -7.924 -2.977 1.00 0.00 C ATOM 531 O PRO A 35 3.209 -7.139 -2.678 1.00 0.00 O ATOM 532 CB PRO A 35 1.886 -7.850 -5.449 1.00 0.00 C ATOM 533 CG PRO A 35 1.395 -6.739 -6.311 1.00 0.00 C ATOM 534 CD PRO A 35 1.249 -5.541 -5.414 1.00 0.00 C ATOM 0 HA PRO A 35 0.409 -8.153 -3.845 1.00 0.00 H new ATOM 0 HB2 PRO A 35 2.975 -7.875 -5.421 1.00 0.00 H new ATOM 0 HB3 PRO A 35 1.555 -8.817 -5.826 1.00 0.00 H new ATOM 0 HG2 PRO A 35 2.097 -6.536 -7.120 1.00 0.00 H new ATOM 0 HG3 PRO A 35 0.442 -6.997 -6.773 1.00 0.00 H new ATOM 0 HD2 PRO A 35 2.140 -4.913 -5.436 1.00 0.00 H new ATOM 0 HD3 PRO A 35 0.410 -4.914 -5.716 1.00 0.00 H new ATOM 542 N ALA A 36 2.171 -9.106 -2.398 1.00 0.00 N ATOM 543 CA ALA A 36 3.085 -9.556 -1.357 1.00 0.00 C ATOM 544 C ALA A 36 4.530 -9.405 -1.819 1.00 0.00 C ATOM 545 O ALA A 36 5.435 -9.148 -1.021 1.00 0.00 O ATOM 546 CB ALA A 36 2.786 -11.001 -0.986 1.00 0.00 C ATOM 0 H ALA A 36 1.434 -9.772 -2.630 1.00 0.00 H new ATOM 0 HA ALA A 36 2.943 -8.936 -0.472 1.00 0.00 H new ATOM 0 HB1 ALA A 36 3.475 -11.327 -0.207 1.00 0.00 H new ATOM 0 HB2 ALA A 36 1.762 -11.078 -0.620 1.00 0.00 H new ATOM 0 HB3 ALA A 36 2.906 -11.635 -1.865 1.00 0.00 H new ATOM 552 N SER A 37 4.730 -9.569 -3.118 1.00 0.00 N ATOM 553 CA SER A 37 6.049 -9.458 -3.724 1.00 0.00 C ATOM 554 C SER A 37 6.617 -8.047 -3.562 1.00 0.00 C ATOM 555 O SER A 37 7.837 -7.858 -3.517 1.00 0.00 O ATOM 556 CB SER A 37 5.959 -9.813 -5.206 1.00 0.00 C ATOM 557 OG SER A 37 5.288 -11.049 -5.389 1.00 0.00 O ATOM 0 H SER A 37 3.985 -9.782 -3.781 1.00 0.00 H new ATOM 0 HA SER A 37 6.720 -10.151 -3.217 1.00 0.00 H new ATOM 0 HB2 SER A 37 5.430 -9.025 -5.742 1.00 0.00 H new ATOM 0 HB3 SER A 37 6.961 -9.872 -5.632 1.00 0.00 H new ATOM 0 HG SER A 37 5.240 -11.257 -6.346 1.00 0.00 H new ATOM 563 N TRP A 38 5.733 -7.061 -3.485 1.00 0.00 N ATOM 564 CA TRP A 38 6.144 -5.670 -3.336 1.00 0.00 C ATOM 565 C TRP A 38 7.171 -5.536 -2.220 1.00 0.00 C ATOM 566 O TRP A 38 7.029 -6.142 -1.158 1.00 0.00 O ATOM 567 CB TRP A 38 4.940 -4.784 -3.024 1.00 0.00 C ATOM 568 CG TRP A 38 5.278 -3.327 -2.918 1.00 0.00 C ATOM 569 CD1 TRP A 38 5.775 -2.523 -3.902 1.00 0.00 C ATOM 570 CD2 TRP A 38 5.148 -2.503 -1.756 1.00 0.00 C ATOM 571 NE1 TRP A 38 5.951 -1.247 -3.423 1.00 0.00 N ATOM 572 CE2 TRP A 38 5.573 -1.211 -2.108 1.00 0.00 C ATOM 573 CE3 TRP A 38 4.708 -2.735 -0.452 1.00 0.00 C ATOM 574 CZ2 TRP A 38 5.570 -0.152 -1.204 1.00 0.00 C ATOM 575 CZ3 TRP A 38 4.704 -1.684 0.447 1.00 0.00 C ATOM 576 CH2 TRP A 38 5.130 -0.406 0.065 1.00 0.00 C ATOM 0 H TRP A 38 4.723 -7.199 -3.523 1.00 0.00 H new ATOM 0 HA TRP A 38 6.590 -5.348 -4.277 1.00 0.00 H new ATOM 0 HB2 TRP A 38 4.189 -4.918 -3.803 1.00 0.00 H new ATOM 0 HB3 TRP A 38 4.490 -5.113 -2.087 1.00 0.00 H new ATOM 0 HD1 TRP A 38 5.997 -2.842 -4.909 1.00 0.00 H new ATOM 0 HE1 TRP A 38 6.306 -0.456 -3.960 1.00 0.00 H new ATOM 0 HE3 TRP A 38 4.377 -3.718 -0.150 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 5.903 0.833 -1.495 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 4.367 -1.852 1.459 1.00 0.00 H new ATOM 0 HH2 TRP A 38 5.111 0.396 0.788 1.00 0.00 H new ATOM 587 N LYS A 39 8.197 -4.743 -2.463 1.00 0.00 N ATOM 588 CA LYS A 39 9.244 -4.532 -1.476 1.00 0.00 C ATOM 589 C LYS A 39 8.864 -3.423 -0.514 1.00 0.00 C ATOM 590 O LYS A 39 9.203 -2.254 -0.718 1.00 0.00 O ATOM 591 CB LYS A 39 10.578 -4.217 -2.156 1.00 0.00 C ATOM 592 CG LYS A 39 11.214 -5.413 -2.847 1.00 0.00 C ATOM 593 CD LYS A 39 11.652 -6.469 -1.842 1.00 0.00 C ATOM 594 CE LYS A 39 12.443 -7.589 -2.501 1.00 0.00 C ATOM 595 NZ LYS A 39 12.967 -8.559 -1.503 1.00 0.00 N ATOM 0 H LYS A 39 8.330 -4.233 -3.336 1.00 0.00 H new ATOM 0 HA LYS A 39 9.359 -5.454 -0.907 1.00 0.00 H new ATOM 0 HB2 LYS A 39 10.423 -3.426 -2.890 1.00 0.00 H new ATOM 0 HB3 LYS A 39 11.272 -3.829 -1.411 1.00 0.00 H new ATOM 0 HG2 LYS A 39 10.503 -5.850 -3.549 1.00 0.00 H new ATOM 0 HG3 LYS A 39 12.075 -5.083 -3.429 1.00 0.00 H new ATOM 0 HD2 LYS A 39 12.261 -6.002 -1.068 1.00 0.00 H new ATOM 0 HD3 LYS A 39 10.774 -6.887 -1.349 1.00 0.00 H new ATOM 0 HE2 LYS A 39 11.807 -8.111 -3.215 1.00 0.00 H new ATOM 0 HE3 LYS A 39 13.273 -7.164 -3.065 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 13.500 -9.306 -1.992 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 13.595 -8.066 -0.836 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 12.173 -8.984 -0.982 1.00 0.00 H new ATOM 609 N TRP A 40 8.158 -3.802 0.536 1.00 0.00 N ATOM 610 CA TRP A 40 7.722 -2.862 1.544 1.00 0.00 C ATOM 611 C TRP A 40 8.884 -2.514 2.485 1.00 0.00 C ATOM 612 O TRP A 40 9.981 -2.176 2.030 1.00 0.00 O ATOM 613 CB TRP A 40 6.530 -3.443 2.312 1.00 0.00 C ATOM 614 CG TRP A 40 5.954 -2.524 3.348 1.00 0.00 C ATOM 615 CD1 TRP A 40 5.184 -2.893 4.410 1.00 0.00 C ATOM 616 CD2 TRP A 40 6.112 -1.099 3.442 1.00 0.00 C ATOM 617 NE1 TRP A 40 4.849 -1.795 5.156 1.00 0.00 N ATOM 618 CE2 TRP A 40 5.403 -0.681 4.584 1.00 0.00 C ATOM 619 CE3 TRP A 40 6.778 -0.133 2.677 1.00 0.00 C ATOM 620 CZ2 TRP A 40 5.343 0.653 4.977 1.00 0.00 C ATOM 621 CZ3 TRP A 40 6.716 1.189 3.070 1.00 0.00 C ATOM 622 CH2 TRP A 40 6.004 1.570 4.212 1.00 0.00 C ATOM 0 H TRP A 40 7.874 -4.766 0.711 1.00 0.00 H new ATOM 0 HA TRP A 40 7.399 -1.938 1.064 1.00 0.00 H new ATOM 0 HB2 TRP A 40 5.747 -3.705 1.600 1.00 0.00 H new ATOM 0 HB3 TRP A 40 6.842 -4.368 2.797 1.00 0.00 H new ATOM 0 HD1 TRP A 40 4.882 -3.906 4.631 1.00 0.00 H new ATOM 0 HE1 TRP A 40 4.279 -1.805 6.002 1.00 0.00 H new ATOM 0 HE3 TRP A 40 7.331 -0.418 1.794 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 4.793 0.952 5.857 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 7.226 1.941 2.486 1.00 0.00 H new ATOM 0 HH2 TRP A 40 5.977 2.612 4.495 1.00 0.00 H new ATOM 633 N LYS A 41 8.647 -2.606 3.789 1.00 0.00 N ATOM 634 CA LYS A 41 9.671 -2.314 4.783 1.00 0.00 C ATOM 635 C LYS A 41 10.570 -3.526 4.985 1.00 0.00 C ATOM 636 O LYS A 41 10.360 -4.547 4.290 1.00 0.00 O ATOM 637 CB LYS A 41 9.029 -1.912 6.116 1.00 0.00 C ATOM 638 CG LYS A 41 8.297 -0.581 6.065 1.00 0.00 C ATOM 639 CD LYS A 41 7.515 -0.314 7.344 1.00 0.00 C ATOM 640 CE LYS A 41 8.436 -0.145 8.543 1.00 0.00 C ATOM 641 NZ LYS A 41 9.345 1.017 8.381 1.00 0.00 N ATOM 642 OXT LYS A 41 11.478 -3.462 5.839 1.00 0.00 O ATOM 0 H LYS A 41 7.748 -2.883 4.183 1.00 0.00 H new ATOM 0 HA LYS A 41 10.273 -1.481 4.420 1.00 0.00 H new ATOM 0 HB2 LYS A 41 8.329 -2.690 6.421 1.00 0.00 H new ATOM 0 HB3 LYS A 41 9.803 -1.862 6.881 1.00 0.00 H new ATOM 0 HG2 LYS A 41 9.016 0.223 5.904 1.00 0.00 H new ATOM 0 HG3 LYS A 41 7.615 -0.574 5.214 1.00 0.00 H new ATOM 0 HD2 LYS A 41 6.911 0.585 7.220 1.00 0.00 H new ATOM 0 HD3 LYS A 41 6.826 -1.138 7.528 1.00 0.00 H new ATOM 0 HE2 LYS A 41 7.838 -0.016 9.445 1.00 0.00 H new ATOM 0 HE3 LYS A 41 9.026 -1.052 8.679 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 9.771 1.255 9.299 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 10.096 0.778 7.702 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 8.806 1.833 8.027 1.00 0.00 H new TER 656 LYS A 41