USER MOD reduce.3.24.130724 H: found=0, std=0, add=350, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 345 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 18 HIS :FLIP no HD1:sc= -1.25 F(o=-1.8,f=-1.3) USER MOD Set 1.2: A 38 TYR OH : rot 180:sc= -0.0022 USER MOD Single : A 1 VAL N :NH3+ -163:sc= -0.017 (180deg=-0.277) USER MOD Single : A 3 SER OG : rot 180:sc= -0.0218 USER MOD Single : A 4 HIS : no HD1:sc= 0 X(o=0,f=-0.22) USER MOD Single : A 6 ASN :FLIP amide:sc= -1.2! C(o=-3.4!,f=-1.2!) USER MOD Single : A 11 SER OG : rot 180:sc= -0.419 USER MOD Single : A 12 HIS :FLIP no HD1:sc= 0.0119 F(o=-2.3!,f=0.012) USER MOD Single : A 13 THR OG1 : rot 55:sc= -0.0472! USER MOD Single : A 14 GLN : amide:sc= -0.407 K(o=-0.41,f=-2.6!) USER MOD Single : A 20 THR OG1 : rot 180:sc= -0.35 USER MOD Single : A 26 GLN : amide:sc= -0.0995 K(o=-0.1,f=-1.7!) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 HIS : no HD1:sc= -0.986 X(o=-0.99,f=-1.2) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 45 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 17.676 -11.332 4.313 1.00 0.00 N ATOM 2 CA VAL A 1 17.092 -10.211 3.519 1.00 0.00 C ATOM 3 C VAL A 1 18.035 -9.860 2.366 1.00 0.00 C ATOM 4 O VAL A 1 17.845 -10.298 1.250 1.00 0.00 O ATOM 5 CB VAL A 1 16.888 -8.977 4.398 1.00 0.00 C ATOM 6 CG1 VAL A 1 16.453 -7.800 3.520 1.00 0.00 C ATOM 7 CG2 VAL A 1 15.794 -9.266 5.429 1.00 0.00 C ATOM 0 H1 VAL A 1 16.935 -11.762 4.903 1.00 0.00 H new ATOM 0 H2 VAL A 1 18.064 -12.049 3.668 1.00 0.00 H new ATOM 0 H3 VAL A 1 18.436 -10.967 4.922 1.00 0.00 H new ATOM 0 HA VAL A 1 16.125 -10.527 3.128 1.00 0.00 H new ATOM 0 HB VAL A 1 17.819 -8.732 4.909 1.00 0.00 H new ATOM 0 HG11 VAL A 1 16.306 -6.917 4.142 1.00 0.00 H new ATOM 0 HG12 VAL A 1 17.224 -7.596 2.777 1.00 0.00 H new ATOM 0 HG13 VAL A 1 15.519 -8.048 3.016 1.00 0.00 H new ATOM 0 HG21 VAL A 1 15.646 -8.388 6.058 1.00 0.00 H new ATOM 0 HG22 VAL A 1 14.863 -9.505 4.915 1.00 0.00 H new ATOM 0 HG23 VAL A 1 16.093 -10.111 6.050 1.00 0.00 H new ATOM 19 N VAL A 2 19.031 -9.074 2.665 1.00 0.00 N ATOM 20 CA VAL A 2 20.005 -8.684 1.605 1.00 0.00 C ATOM 21 C VAL A 2 19.275 -8.094 0.389 1.00 0.00 C ATOM 22 O VAL A 2 19.881 -7.839 -0.634 1.00 0.00 O ATOM 23 CB VAL A 2 20.800 -9.921 1.175 1.00 0.00 C ATOM 24 CG1 VAL A 2 21.797 -9.526 0.081 1.00 0.00 C ATOM 25 CG2 VAL A 2 21.567 -10.476 2.379 1.00 0.00 C ATOM 0 H VAL A 2 19.213 -8.686 3.591 1.00 0.00 H new ATOM 0 HA VAL A 2 20.679 -7.926 2.005 1.00 0.00 H new ATOM 0 HB VAL A 2 20.117 -10.680 0.794 1.00 0.00 H new ATOM 0 HG11 VAL A 2 22.365 -10.404 -0.228 1.00 0.00 H new ATOM 0 HG12 VAL A 2 21.257 -9.124 -0.776 1.00 0.00 H new ATOM 0 HG13 VAL A 2 22.480 -8.769 0.467 1.00 0.00 H new ATOM 0 HG21 VAL A 2 22.133 -11.356 2.075 1.00 0.00 H new ATOM 0 HG22 VAL A 2 22.252 -9.716 2.756 1.00 0.00 H new ATOM 0 HG23 VAL A 2 20.862 -10.751 3.164 1.00 0.00 H new ATOM 35 N SER A 3 17.989 -7.887 0.524 1.00 0.00 N ATOM 36 CA SER A 3 17.216 -7.312 -0.622 1.00 0.00 C ATOM 37 C SER A 3 16.116 -6.370 -0.110 1.00 0.00 C ATOM 38 O SER A 3 16.267 -5.164 -0.138 1.00 0.00 O ATOM 39 CB SER A 3 16.577 -8.449 -1.420 1.00 0.00 C ATOM 40 OG SER A 3 17.681 -9.138 -1.990 1.00 0.00 O ATOM 0 H SER A 3 17.446 -8.087 1.364 1.00 0.00 H new ATOM 0 HA SER A 3 17.897 -6.745 -1.257 1.00 0.00 H new ATOM 0 HB2 SER A 3 15.987 -9.104 -0.778 1.00 0.00 H new ATOM 0 HB3 SER A 3 15.906 -8.067 -2.189 1.00 0.00 H new ATOM 0 HG SER A 3 17.355 -9.893 -2.523 1.00 0.00 H new ATOM 46 N HIS A 4 15.035 -6.943 0.348 1.00 0.00 N ATOM 47 CA HIS A 4 13.910 -6.098 0.859 1.00 0.00 C ATOM 48 C HIS A 4 13.278 -5.308 -0.291 1.00 0.00 C ATOM 49 O HIS A 4 13.867 -5.168 -1.346 1.00 0.00 O ATOM 50 CB HIS A 4 14.437 -5.128 1.915 1.00 0.00 C ATOM 51 CG HIS A 4 13.516 -5.168 3.136 1.00 0.00 C ATOM 52 ND1 HIS A 4 13.334 -6.171 3.865 1.00 0.00 N ATOM 53 CD2 HIS A 4 12.723 -4.174 3.679 1.00 0.00 C ATOM 54 CE1 HIS A 4 12.517 -5.919 4.804 1.00 0.00 C ATOM 55 NE2 HIS A 4 12.073 -4.664 4.765 1.00 0.00 N ATOM 0 H HIS A 4 14.880 -7.950 0.392 1.00 0.00 H new ATOM 0 HA HIS A 4 13.154 -6.746 1.302 1.00 0.00 H new ATOM 0 HB2 HIS A 4 15.453 -5.400 2.201 1.00 0.00 H new ATOM 0 HB3 HIS A 4 14.480 -4.117 1.509 1.00 0.00 H new ATOM 0 HD2 HIS A 4 12.635 -3.167 3.299 1.00 0.00 H new ATOM 0 HE1 HIS A 4 12.216 -6.640 5.549 1.00 0.00 H new ATOM 0 HE2 HIS A 4 11.416 -4.194 5.388 1.00 0.00 H new ATOM 63 N PHE A 5 12.090 -4.807 -0.059 1.00 0.00 N ATOM 64 CA PHE A 5 11.389 -4.024 -1.126 1.00 0.00 C ATOM 65 C PHE A 5 11.349 -2.535 -0.762 1.00 0.00 C ATOM 66 O PHE A 5 11.247 -2.179 0.396 1.00 0.00 O ATOM 67 CB PHE A 5 9.961 -4.550 -1.268 1.00 0.00 C ATOM 68 CG PHE A 5 9.819 -5.838 -0.456 1.00 0.00 C ATOM 69 CD1 PHE A 5 10.317 -7.033 -0.944 1.00 0.00 C ATOM 70 CD2 PHE A 5 9.191 -5.825 0.776 1.00 0.00 C ATOM 71 CE1 PHE A 5 10.189 -8.194 -0.210 1.00 0.00 C ATOM 72 CE2 PHE A 5 9.063 -6.987 1.508 1.00 0.00 C ATOM 73 CZ PHE A 5 9.563 -8.171 1.015 1.00 0.00 C ATOM 0 H PHE A 5 11.577 -4.905 0.817 1.00 0.00 H new ATOM 0 HA PHE A 5 11.929 -4.138 -2.066 1.00 0.00 H new ATOM 0 HB2 PHE A 5 9.249 -3.804 -0.917 1.00 0.00 H new ATOM 0 HB3 PHE A 5 9.733 -4.740 -2.317 1.00 0.00 H new ATOM 0 HD1 PHE A 5 10.809 -7.057 -1.905 1.00 0.00 H new ATOM 0 HD2 PHE A 5 8.798 -4.898 1.168 1.00 0.00 H new ATOM 0 HE1 PHE A 5 10.581 -9.123 -0.598 1.00 0.00 H new ATOM 0 HE2 PHE A 5 8.570 -6.968 2.469 1.00 0.00 H new ATOM 0 HZ PHE A 5 9.464 -9.081 1.589 1.00 0.00 H new ATOM 83 N ASN A 6 11.428 -1.700 -1.763 1.00 0.00 N ATOM 84 CA ASN A 6 11.394 -0.231 -1.500 1.00 0.00 C ATOM 85 C ASN A 6 9.960 0.215 -1.203 1.00 0.00 C ATOM 86 O ASN A 6 9.208 -0.493 -0.562 1.00 0.00 O ATOM 87 CB ASN A 6 11.908 0.507 -2.735 1.00 0.00 C ATOM 88 CG ASN A 6 12.346 1.919 -2.341 1.00 0.00 C ATOM 89 OD1 ASN A 6 11.724 2.942 -2.862 1.00 0.00 O flip ATOM 90 ND2 ASN A 6 13.255 2.103 -1.556 1.00 0.00 N flip ATOM 0 H ASN A 6 11.514 -1.967 -2.744 1.00 0.00 H new ATOM 0 HA ASN A 6 12.023 -0.003 -0.639 1.00 0.00 H new ATOM 0 HB2 ASN A 6 12.745 -0.036 -3.174 1.00 0.00 H new ATOM 0 HB3 ASN A 6 11.127 0.556 -3.494 1.00 0.00 H new ATOM 0 HD21 ASN A 6 13.744 1.307 -1.146 1.00 0.00 H new ATOM 0 HD22 ASN A 6 13.529 3.053 -1.307 1.00 0.00 H new ATOM 97 N ASP A 7 9.612 1.381 -1.674 1.00 0.00 N ATOM 98 CA ASP A 7 8.230 1.884 -1.430 1.00 0.00 C ATOM 99 C ASP A 7 7.785 2.786 -2.588 1.00 0.00 C ATOM 100 O ASP A 7 8.588 3.191 -3.403 1.00 0.00 O ATOM 101 CB ASP A 7 8.210 2.680 -0.126 1.00 0.00 C ATOM 102 CG ASP A 7 9.387 3.657 -0.113 1.00 0.00 C ATOM 103 OD1 ASP A 7 9.750 4.082 -1.197 1.00 0.00 O ATOM 104 OD2 ASP A 7 9.856 3.923 0.982 1.00 0.00 O ATOM 0 H ASP A 7 10.217 2.002 -2.212 1.00 0.00 H new ATOM 0 HA ASP A 7 7.546 1.038 -1.359 1.00 0.00 H new ATOM 0 HB2 ASP A 7 7.270 3.224 -0.033 1.00 0.00 H new ATOM 0 HB3 ASP A 7 8.274 2.004 0.727 1.00 0.00 H new ATOM 109 N CYS A 8 6.508 3.073 -2.630 1.00 0.00 N ATOM 110 CA CYS A 8 5.972 3.951 -3.720 1.00 0.00 C ATOM 111 C CYS A 8 6.965 5.109 -4.025 1.00 0.00 C ATOM 112 O CYS A 8 7.088 6.022 -3.233 1.00 0.00 O ATOM 113 CB CYS A 8 4.655 4.555 -3.240 1.00 0.00 C ATOM 114 SG CYS A 8 3.412 3.416 -2.593 1.00 0.00 S ATOM 0 H CYS A 8 5.814 2.740 -1.960 1.00 0.00 H new ATOM 0 HA CYS A 8 5.830 3.359 -4.624 1.00 0.00 H new ATOM 0 HB2 CYS A 8 4.882 5.285 -2.463 1.00 0.00 H new ATOM 0 HB3 CYS A 8 4.211 5.102 -4.072 1.00 0.00 H new ATOM 119 N PRO A 9 7.679 5.046 -5.159 1.00 0.00 N ATOM 120 CA PRO A 9 8.629 6.114 -5.517 1.00 0.00 C ATOM 121 C PRO A 9 7.878 7.399 -5.915 1.00 0.00 C ATOM 122 O PRO A 9 8.283 8.116 -6.811 1.00 0.00 O ATOM 123 CB PRO A 9 9.434 5.555 -6.705 1.00 0.00 C ATOM 124 CG PRO A 9 8.781 4.202 -7.111 1.00 0.00 C ATOM 125 CD PRO A 9 7.641 3.920 -6.117 1.00 0.00 C ATOM 0 HA PRO A 9 9.276 6.383 -4.682 1.00 0.00 H new ATOM 0 HB2 PRO A 9 9.421 6.254 -7.541 1.00 0.00 H new ATOM 0 HB3 PRO A 9 10.478 5.410 -6.427 1.00 0.00 H new ATOM 0 HG2 PRO A 9 8.397 4.252 -8.130 1.00 0.00 H new ATOM 0 HG3 PRO A 9 9.517 3.399 -7.087 1.00 0.00 H new ATOM 0 HD2 PRO A 9 6.678 3.867 -6.626 1.00 0.00 H new ATOM 0 HD3 PRO A 9 7.787 2.966 -5.610 1.00 0.00 H new ATOM 133 N ASP A 10 6.807 7.662 -5.229 1.00 0.00 N ATOM 134 CA ASP A 10 6.010 8.882 -5.544 1.00 0.00 C ATOM 135 C ASP A 10 5.734 8.957 -7.049 1.00 0.00 C ATOM 136 O ASP A 10 6.525 9.485 -7.806 1.00 0.00 O ATOM 137 CB ASP A 10 6.790 10.119 -5.101 1.00 0.00 C ATOM 138 CG ASP A 10 6.095 10.746 -3.890 1.00 0.00 C ATOM 139 OD1 ASP A 10 5.049 11.336 -4.112 1.00 0.00 O ATOM 140 OD2 ASP A 10 6.648 10.600 -2.813 1.00 0.00 O ATOM 0 H ASP A 10 6.446 7.090 -4.466 1.00 0.00 H new ATOM 0 HA ASP A 10 5.058 8.838 -5.014 1.00 0.00 H new ATOM 0 HB2 ASP A 10 7.814 9.846 -4.846 1.00 0.00 H new ATOM 0 HB3 ASP A 10 6.846 10.840 -5.917 1.00 0.00 H new ATOM 145 N SER A 11 4.616 8.419 -7.449 1.00 0.00 N ATOM 146 CA SER A 11 4.258 8.449 -8.896 1.00 0.00 C ATOM 147 C SER A 11 2.753 8.669 -9.044 1.00 0.00 C ATOM 148 O SER A 11 2.279 9.787 -8.975 1.00 0.00 O ATOM 149 CB SER A 11 4.650 7.118 -9.539 1.00 0.00 C ATOM 150 OG SER A 11 4.047 7.162 -10.824 1.00 0.00 O ATOM 0 H SER A 11 3.937 7.962 -6.841 1.00 0.00 H new ATOM 0 HA SER A 11 4.790 9.262 -9.390 1.00 0.00 H new ATOM 0 HB2 SER A 11 5.733 7.014 -9.610 1.00 0.00 H new ATOM 0 HB3 SER A 11 4.286 6.272 -8.957 1.00 0.00 H new ATOM 0 HG SER A 11 4.253 6.336 -11.310 1.00 0.00 H new ATOM 156 N HIS A 12 2.028 7.603 -9.243 1.00 0.00 N ATOM 157 CA HIS A 12 0.550 7.749 -9.378 1.00 0.00 C ATOM 158 C HIS A 12 0.010 8.537 -8.188 1.00 0.00 C ATOM 159 O HIS A 12 -1.072 9.090 -8.241 1.00 0.00 O ATOM 160 CB HIS A 12 -0.102 6.367 -9.405 1.00 0.00 C ATOM 161 CG HIS A 12 0.981 5.292 -9.479 1.00 0.00 C ATOM 162 ND1 HIS A 12 1.881 4.874 -8.517 1.00 0.00 N flip ATOM 163 CD2 HIS A 12 1.224 4.589 -10.486 1.00 0.00 C flip ATOM 164 CE1 HIS A 12 2.657 3.888 -9.029 1.00 0.00 C flip ATOM 165 NE2 HIS A 12 2.174 3.776 -10.265 1.00 0.00 N flip ATOM 0 H HIS A 12 2.387 6.651 -9.317 1.00 0.00 H new ATOM 0 HA HIS A 12 0.321 8.277 -10.304 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -0.711 6.223 -8.512 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -0.769 6.285 -10.263 1.00 0.00 H new ATOM 0 HD2 HIS A 12 0.693 4.664 -11.423 1.00 0.00 H new ATOM 0 HE1 HIS A 12 3.458 3.337 -8.558 1.00 0.00 H new ATOM 0 HE2 HIS A 12 2.527 3.113 -10.955 1.00 0.00 H new ATOM 173 N THR A 13 0.786 8.575 -7.136 1.00 0.00 N ATOM 174 CA THR A 13 0.347 9.315 -5.917 1.00 0.00 C ATOM 175 C THR A 13 -1.128 9.027 -5.626 1.00 0.00 C ATOM 176 O THR A 13 -1.879 9.916 -5.275 1.00 0.00 O ATOM 177 CB THR A 13 0.551 10.821 -6.137 1.00 0.00 C ATOM 178 OG1 THR A 13 0.225 11.043 -7.506 1.00 0.00 O ATOM 179 CG2 THR A 13 2.021 11.210 -6.005 1.00 0.00 C ATOM 0 H THR A 13 1.700 8.128 -7.069 1.00 0.00 H new ATOM 0 HA THR A 13 0.941 8.987 -5.064 1.00 0.00 H new ATOM 0 HB THR A 13 -0.042 11.383 -5.416 1.00 0.00 H new ATOM 0 HG1 THR A 13 -0.676 10.702 -7.687 1.00 0.00 H new ATOM 0 HG21 THR A 13 2.129 12.282 -6.167 1.00 0.00 H new ATOM 0 HG22 THR A 13 2.376 10.956 -5.006 1.00 0.00 H new ATOM 0 HG23 THR A 13 2.608 10.670 -6.748 1.00 0.00 H new ATOM 187 N GLN A 14 -1.510 7.782 -5.773 1.00 0.00 N ATOM 188 CA GLN A 14 -2.933 7.416 -5.509 1.00 0.00 C ATOM 189 C GLN A 14 -3.119 5.891 -5.542 1.00 0.00 C ATOM 190 O GLN A 14 -3.493 5.334 -6.554 1.00 0.00 O ATOM 191 CB GLN A 14 -3.818 8.055 -6.580 1.00 0.00 C ATOM 192 CG GLN A 14 -5.281 7.977 -6.139 1.00 0.00 C ATOM 193 CD GLN A 14 -5.576 9.117 -5.164 1.00 0.00 C ATOM 194 OE1 GLN A 14 -5.073 9.150 -4.060 1.00 0.00 O ATOM 195 NE2 GLN A 14 -6.388 10.069 -5.530 1.00 0.00 N ATOM 0 H GLN A 14 -0.905 7.013 -6.061 1.00 0.00 H new ATOM 0 HA GLN A 14 -3.212 7.779 -4.520 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -3.528 9.094 -6.735 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -3.685 7.541 -7.532 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -5.938 8.045 -7.006 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -5.479 7.016 -5.664 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -6.814 10.048 -6.456 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -6.597 10.835 -4.890 1.00 0.00 H new ATOM 204 N PHE A 15 -2.849 5.247 -4.431 1.00 0.00 N ATOM 205 CA PHE A 15 -3.019 3.758 -4.384 1.00 0.00 C ATOM 206 C PHE A 15 -3.580 3.326 -3.020 1.00 0.00 C ATOM 207 O PHE A 15 -3.750 2.151 -2.760 1.00 0.00 O ATOM 208 CB PHE A 15 -1.665 3.091 -4.619 1.00 0.00 C ATOM 209 CG PHE A 15 -1.867 1.805 -5.424 1.00 0.00 C ATOM 210 CD1 PHE A 15 -2.256 1.861 -6.752 1.00 0.00 C ATOM 211 CD2 PHE A 15 -1.663 0.568 -4.836 1.00 0.00 C ATOM 212 CE1 PHE A 15 -2.437 0.700 -7.477 1.00 0.00 C ATOM 213 CE2 PHE A 15 -1.846 -0.590 -5.564 1.00 0.00 C ATOM 214 CZ PHE A 15 -2.231 -0.524 -6.884 1.00 0.00 C ATOM 0 H PHE A 15 -2.523 5.679 -3.566 1.00 0.00 H new ATOM 0 HA PHE A 15 -3.721 3.454 -5.161 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -1.001 3.769 -5.156 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -1.188 2.865 -3.665 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -2.419 2.819 -7.223 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -1.359 0.509 -3.801 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -2.741 0.753 -8.512 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -1.687 -1.551 -5.097 1.00 0.00 H new ATOM 0 HZ PHE A 15 -2.371 -1.431 -7.453 1.00 0.00 H new ATOM 224 N CYS A 16 -3.857 4.289 -2.182 1.00 0.00 N ATOM 225 CA CYS A 16 -4.410 3.960 -0.832 1.00 0.00 C ATOM 226 C CYS A 16 -5.371 5.061 -0.373 1.00 0.00 C ATOM 227 O CYS A 16 -5.536 6.065 -1.038 1.00 0.00 O ATOM 228 CB CYS A 16 -3.261 3.843 0.173 1.00 0.00 C ATOM 229 SG CYS A 16 -2.921 2.208 0.870 1.00 0.00 S ATOM 0 H CYS A 16 -3.726 5.283 -2.370 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.950 3.015 -0.891 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.352 4.197 -0.313 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.466 4.524 0.999 1.00 0.00 H new ATOM 234 N PHE A 17 -5.984 4.847 0.757 1.00 0.00 N ATOM 235 CA PHE A 17 -6.936 5.868 1.283 1.00 0.00 C ATOM 236 C PHE A 17 -6.907 5.873 2.815 1.00 0.00 C ATOM 237 O PHE A 17 -7.087 6.900 3.440 1.00 0.00 O ATOM 238 CB PHE A 17 -8.344 5.538 0.794 1.00 0.00 C ATOM 239 CG PHE A 17 -8.343 5.463 -0.735 1.00 0.00 C ATOM 240 CD1 PHE A 17 -8.470 6.612 -1.497 1.00 0.00 C ATOM 241 CD2 PHE A 17 -8.215 4.243 -1.376 1.00 0.00 C ATOM 242 CE1 PHE A 17 -8.467 6.541 -2.875 1.00 0.00 C ATOM 243 CE2 PHE A 17 -8.214 4.175 -2.755 1.00 0.00 C ATOM 244 CZ PHE A 17 -8.341 5.323 -3.503 1.00 0.00 C ATOM 0 H PHE A 17 -5.869 4.016 1.337 1.00 0.00 H new ATOM 0 HA PHE A 17 -6.644 6.855 0.924 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -8.675 4.589 1.216 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -9.047 6.300 1.132 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -8.572 7.570 -1.010 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -8.115 3.339 -0.794 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -8.564 7.443 -3.462 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -8.113 3.219 -3.247 1.00 0.00 H new ATOM 0 HZ PHE A 17 -8.342 5.268 -4.582 1.00 0.00 H new ATOM 254 N HIS A 18 -6.683 4.722 3.387 1.00 0.00 N ATOM 255 CA HIS A 18 -6.630 4.642 4.872 1.00 0.00 C ATOM 256 C HIS A 18 -5.647 3.553 5.304 1.00 0.00 C ATOM 257 O HIS A 18 -6.007 2.631 6.007 1.00 0.00 O ATOM 258 CB HIS A 18 -8.019 4.310 5.403 1.00 0.00 C ATOM 259 CG HIS A 18 -8.901 5.556 5.318 1.00 0.00 C ATOM 260 ND1 HIS A 18 -9.646 6.037 4.258 1.00 0.00 N flip ATOM 261 CD2 HIS A 18 -9.091 6.368 6.253 1.00 0.00 C flip ATOM 262 CE1 HIS A 18 -10.280 7.176 4.638 1.00 0.00 C flip ATOM 263 NE2 HIS A 18 -9.873 7.306 5.899 1.00 0.00 N flip ATOM 0 H HIS A 18 -6.536 3.841 2.895 1.00 0.00 H new ATOM 0 HA HIS A 18 -6.297 5.599 5.273 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -8.459 3.498 4.823 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -7.954 3.966 6.435 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -8.647 6.282 7.234 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -10.941 7.811 4.067 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -10.156 8.071 6.511 1.00 0.00 H new ATOM 271 N GLY A 19 -4.425 3.681 4.870 1.00 0.00 N ATOM 272 CA GLY A 19 -3.410 2.663 5.245 1.00 0.00 C ATOM 273 C GLY A 19 -2.025 3.091 4.771 1.00 0.00 C ATOM 274 O GLY A 19 -1.824 4.222 4.375 1.00 0.00 O ATOM 0 H GLY A 19 -4.089 4.440 4.277 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.405 2.527 6.326 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -3.671 1.701 4.804 1.00 0.00 H new ATOM 278 N THR A 20 -1.096 2.176 4.823 1.00 0.00 N ATOM 279 CA THR A 20 0.282 2.509 4.373 1.00 0.00 C ATOM 280 C THR A 20 0.474 2.074 2.920 1.00 0.00 C ATOM 281 O THR A 20 -0.423 1.519 2.315 1.00 0.00 O ATOM 282 CB THR A 20 1.294 1.784 5.264 1.00 0.00 C ATOM 283 OG1 THR A 20 0.561 0.712 5.850 1.00 0.00 O ATOM 284 CG2 THR A 20 1.735 2.661 6.434 1.00 0.00 C ATOM 0 H THR A 20 -1.231 1.221 5.155 1.00 0.00 H new ATOM 0 HA THR A 20 0.435 3.586 4.445 1.00 0.00 H new ATOM 0 HB THR A 20 2.166 1.493 4.678 1.00 0.00 H new ATOM 0 HG1 THR A 20 1.150 0.196 6.439 1.00 0.00 H new ATOM 0 HG21 THR A 20 2.453 2.116 7.047 1.00 0.00 H new ATOM 0 HG22 THR A 20 2.200 3.570 6.052 1.00 0.00 H new ATOM 0 HG23 THR A 20 0.867 2.923 7.039 1.00 0.00 H new ATOM 292 N CYS A 21 1.644 2.337 2.396 1.00 0.00 N ATOM 293 CA CYS A 21 1.926 1.958 0.977 1.00 0.00 C ATOM 294 C CYS A 21 3.082 0.950 0.907 1.00 0.00 C ATOM 295 O CYS A 21 3.896 0.869 1.804 1.00 0.00 O ATOM 296 CB CYS A 21 2.305 3.219 0.206 1.00 0.00 C ATOM 297 SG CYS A 21 3.899 3.221 -0.645 1.00 0.00 S ATOM 0 H CYS A 21 2.413 2.795 2.885 1.00 0.00 H new ATOM 0 HA CYS A 21 1.039 1.496 0.543 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.527 3.409 -0.534 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.293 4.057 0.903 1.00 0.00 H new ATOM 302 N ARG A 22 3.120 0.205 -0.165 1.00 0.00 N ATOM 303 CA ARG A 22 4.210 -0.804 -0.334 1.00 0.00 C ATOM 304 C ARG A 22 4.442 -1.049 -1.829 1.00 0.00 C ATOM 305 O ARG A 22 3.500 -1.253 -2.569 1.00 0.00 O ATOM 306 CB ARG A 22 3.792 -2.111 0.341 1.00 0.00 C ATOM 307 CG ARG A 22 4.987 -3.067 0.378 1.00 0.00 C ATOM 308 CD ARG A 22 4.559 -4.428 -0.179 1.00 0.00 C ATOM 309 NE ARG A 22 5.690 -5.386 -0.050 1.00 0.00 N ATOM 310 CZ ARG A 22 5.482 -6.553 0.493 1.00 0.00 C ATOM 311 NH1 ARG A 22 5.020 -7.521 -0.251 1.00 0.00 N ATOM 312 NH2 ARG A 22 5.741 -6.714 1.761 1.00 0.00 N ATOM 0 H ARG A 22 2.447 0.250 -0.930 1.00 0.00 H new ATOM 0 HA ARG A 22 5.130 -0.437 0.121 1.00 0.00 H new ATOM 0 HB2 ARG A 22 3.438 -1.914 1.353 1.00 0.00 H new ATOM 0 HB3 ARG A 22 2.964 -2.566 -0.203 1.00 0.00 H new ATOM 0 HG2 ARG A 22 5.810 -2.662 -0.210 1.00 0.00 H new ATOM 0 HG3 ARG A 22 5.349 -3.176 1.400 1.00 0.00 H new ATOM 0 HD2 ARG A 22 3.689 -4.799 0.363 1.00 0.00 H new ATOM 0 HD3 ARG A 22 4.266 -4.331 -1.224 1.00 0.00 H new ATOM 0 HE ARG A 22 6.620 -5.132 -0.383 1.00 0.00 H new ATOM 0 HH11 ARG A 22 4.828 -7.357 -1.239 1.00 0.00 H new ATOM 0 HH12 ARG A 22 4.851 -8.441 0.156 1.00 0.00 H new ATOM 0 HH21 ARG A 22 6.100 -5.934 2.311 1.00 0.00 H new ATOM 0 HH22 ARG A 22 5.584 -7.620 2.203 1.00 0.00 H new ATOM 326 N PHE A 23 5.689 -1.020 -2.242 1.00 0.00 N ATOM 327 CA PHE A 23 5.988 -1.236 -3.697 1.00 0.00 C ATOM 328 C PHE A 23 6.983 -2.375 -3.898 1.00 0.00 C ATOM 329 O PHE A 23 8.050 -2.389 -3.316 1.00 0.00 O ATOM 330 CB PHE A 23 6.570 0.047 -4.290 1.00 0.00 C ATOM 331 CG PHE A 23 6.792 -0.155 -5.793 1.00 0.00 C ATOM 332 CD1 PHE A 23 5.748 0.021 -6.683 1.00 0.00 C ATOM 333 CD2 PHE A 23 8.038 -0.515 -6.282 1.00 0.00 C ATOM 334 CE1 PHE A 23 5.941 -0.164 -8.036 1.00 0.00 C ATOM 335 CE2 PHE A 23 8.231 -0.694 -7.637 1.00 0.00 C ATOM 336 CZ PHE A 23 7.183 -0.518 -8.513 1.00 0.00 C ATOM 0 H PHE A 23 6.501 -0.859 -1.646 1.00 0.00 H new ATOM 0 HA PHE A 23 5.057 -1.500 -4.199 1.00 0.00 H new ATOM 0 HB2 PHE A 23 5.892 0.883 -4.118 1.00 0.00 H new ATOM 0 HB3 PHE A 23 7.512 0.295 -3.800 1.00 0.00 H new ATOM 0 HD1 PHE A 23 4.773 0.306 -6.315 1.00 0.00 H new ATOM 0 HD2 PHE A 23 8.863 -0.656 -5.599 1.00 0.00 H new ATOM 0 HE1 PHE A 23 5.117 -0.031 -8.722 1.00 0.00 H new ATOM 0 HE2 PHE A 23 9.205 -0.972 -8.011 1.00 0.00 H new ATOM 0 HZ PHE A 23 7.335 -0.658 -9.573 1.00 0.00 H new ATOM 346 N LEU A 24 6.607 -3.307 -4.732 1.00 0.00 N ATOM 347 CA LEU A 24 7.514 -4.453 -5.018 1.00 0.00 C ATOM 348 C LEU A 24 8.227 -4.204 -6.349 1.00 0.00 C ATOM 349 O LEU A 24 7.683 -3.577 -7.238 1.00 0.00 O ATOM 350 CB LEU A 24 6.687 -5.742 -5.126 1.00 0.00 C ATOM 351 CG LEU A 24 7.074 -6.723 -4.004 1.00 0.00 C ATOM 352 CD1 LEU A 24 5.992 -7.800 -3.900 1.00 0.00 C ATOM 353 CD2 LEU A 24 8.409 -7.394 -4.349 1.00 0.00 C ATOM 0 H LEU A 24 5.714 -3.324 -5.225 1.00 0.00 H new ATOM 0 HA LEU A 24 8.245 -4.552 -4.216 1.00 0.00 H new ATOM 0 HB2 LEU A 24 5.625 -5.507 -5.062 1.00 0.00 H new ATOM 0 HB3 LEU A 24 6.852 -6.207 -6.098 1.00 0.00 H new ATOM 0 HG LEU A 24 7.168 -6.186 -3.060 1.00 0.00 H new ATOM 0 HD11 LEU A 24 6.253 -8.503 -3.109 1.00 0.00 H new ATOM 0 HD12 LEU A 24 5.035 -7.333 -3.669 1.00 0.00 H new ATOM 0 HD13 LEU A 24 5.917 -8.333 -4.848 1.00 0.00 H new ATOM 0 HD21 LEU A 24 8.683 -8.088 -3.555 1.00 0.00 H new ATOM 0 HD22 LEU A 24 8.311 -7.938 -5.289 1.00 0.00 H new ATOM 0 HD23 LEU A 24 9.183 -6.633 -4.449 1.00 0.00 H new ATOM 365 N VAL A 25 9.424 -4.694 -6.462 1.00 0.00 N ATOM 366 CA VAL A 25 10.177 -4.489 -7.730 1.00 0.00 C ATOM 367 C VAL A 25 9.944 -5.672 -8.675 1.00 0.00 C ATOM 368 O VAL A 25 8.820 -5.981 -9.011 1.00 0.00 O ATOM 369 CB VAL A 25 11.665 -4.360 -7.405 1.00 0.00 C ATOM 370 CG1 VAL A 25 12.431 -3.957 -8.670 1.00 0.00 C ATOM 371 CG2 VAL A 25 11.846 -3.279 -6.333 1.00 0.00 C ATOM 0 H VAL A 25 9.913 -5.223 -5.740 1.00 0.00 H new ATOM 0 HA VAL A 25 9.830 -3.581 -8.222 1.00 0.00 H new ATOM 0 HB VAL A 25 12.048 -5.313 -7.040 1.00 0.00 H new ATOM 0 HG11 VAL A 25 13.492 -3.865 -8.439 1.00 0.00 H new ATOM 0 HG12 VAL A 25 12.292 -4.718 -9.438 1.00 0.00 H new ATOM 0 HG13 VAL A 25 12.055 -3.001 -9.034 1.00 0.00 H new ATOM 0 HG21 VAL A 25 12.904 -3.178 -6.093 1.00 0.00 H new ATOM 0 HG22 VAL A 25 11.467 -2.328 -6.707 1.00 0.00 H new ATOM 0 HG23 VAL A 25 11.296 -3.561 -5.435 1.00 0.00 H new ATOM 381 N GLN A 26 11.010 -6.306 -9.081 1.00 0.00 N ATOM 382 CA GLN A 26 10.869 -7.473 -10.005 1.00 0.00 C ATOM 383 C GLN A 26 10.109 -7.060 -11.277 1.00 0.00 C ATOM 384 O GLN A 26 10.711 -6.800 -12.301 1.00 0.00 O ATOM 385 CB GLN A 26 10.114 -8.596 -9.285 1.00 0.00 C ATOM 386 CG GLN A 26 10.784 -8.857 -7.933 1.00 0.00 C ATOM 387 CD GLN A 26 10.520 -10.304 -7.509 1.00 0.00 C ATOM 388 OE1 GLN A 26 9.735 -11.007 -8.113 1.00 0.00 O ATOM 389 NE2 GLN A 26 11.156 -10.787 -6.476 1.00 0.00 N ATOM 0 H GLN A 26 11.967 -6.071 -8.817 1.00 0.00 H new ATOM 0 HA GLN A 26 11.859 -7.824 -10.294 1.00 0.00 H new ATOM 0 HB2 GLN A 26 9.070 -8.316 -9.141 1.00 0.00 H new ATOM 0 HB3 GLN A 26 10.120 -9.503 -9.890 1.00 0.00 H new ATOM 0 HG2 GLN A 26 11.857 -8.677 -8.005 1.00 0.00 H new ATOM 0 HG3 GLN A 26 10.395 -8.169 -7.182 1.00 0.00 H new ATOM 0 HE21 GLN A 26 11.817 -10.202 -5.964 1.00 0.00 H new ATOM 0 HE22 GLN A 26 10.992 -11.749 -6.181 1.00 0.00 H new ATOM 398 N GLU A 27 8.804 -7.009 -11.179 1.00 0.00 N ATOM 399 CA GLU A 27 7.978 -6.609 -12.361 1.00 0.00 C ATOM 400 C GLU A 27 7.171 -5.356 -12.022 1.00 0.00 C ATOM 401 O GLU A 27 6.157 -5.080 -12.631 1.00 0.00 O ATOM 402 CB GLU A 27 7.023 -7.747 -12.709 1.00 0.00 C ATOM 403 CG GLU A 27 7.827 -9.035 -12.896 1.00 0.00 C ATOM 404 CD GLU A 27 6.907 -10.135 -13.432 1.00 0.00 C ATOM 405 OE1 GLU A 27 5.789 -10.189 -12.948 1.00 0.00 O ATOM 406 OE2 GLU A 27 7.376 -10.859 -14.297 1.00 0.00 O ATOM 0 H GLU A 27 8.275 -7.226 -10.334 1.00 0.00 H new ATOM 0 HA GLU A 27 8.630 -6.400 -13.209 1.00 0.00 H new ATOM 0 HB2 GLU A 27 6.286 -7.875 -11.916 1.00 0.00 H new ATOM 0 HB3 GLU A 27 6.473 -7.511 -13.620 1.00 0.00 H new ATOM 0 HG2 GLU A 27 8.651 -8.865 -13.589 1.00 0.00 H new ATOM 0 HG3 GLU A 27 8.267 -9.343 -11.947 1.00 0.00 H new ATOM 413 N ASP A 28 7.647 -4.617 -11.055 1.00 0.00 N ATOM 414 CA ASP A 28 6.925 -3.372 -10.648 1.00 0.00 C ATOM 415 C ASP A 28 5.472 -3.702 -10.293 1.00 0.00 C ATOM 416 O ASP A 28 4.664 -3.968 -11.161 1.00 0.00 O ATOM 417 CB ASP A 28 6.962 -2.361 -11.800 1.00 0.00 C ATOM 418 CG ASP A 28 5.632 -1.608 -11.858 1.00 0.00 C ATOM 419 OD1 ASP A 28 5.253 -1.098 -10.820 1.00 0.00 O ATOM 420 OD2 ASP A 28 5.068 -1.589 -12.940 1.00 0.00 O ATOM 0 H ASP A 28 8.499 -4.818 -10.531 1.00 0.00 H new ATOM 0 HA ASP A 28 7.413 -2.943 -9.773 1.00 0.00 H new ATOM 0 HB2 ASP A 28 7.784 -1.659 -11.656 1.00 0.00 H new ATOM 0 HB3 ASP A 28 7.143 -2.875 -12.744 1.00 0.00 H new ATOM 425 N LYS A 29 5.166 -3.671 -9.020 1.00 0.00 N ATOM 426 CA LYS A 29 3.771 -3.994 -8.599 1.00 0.00 C ATOM 427 C LYS A 29 3.417 -3.286 -7.260 1.00 0.00 C ATOM 428 O LYS A 29 3.755 -3.778 -6.202 1.00 0.00 O ATOM 429 CB LYS A 29 3.665 -5.506 -8.399 1.00 0.00 C ATOM 430 CG LYS A 29 2.279 -5.842 -7.845 1.00 0.00 C ATOM 431 CD LYS A 29 1.789 -7.146 -8.476 1.00 0.00 C ATOM 432 CE LYS A 29 0.493 -7.577 -7.790 1.00 0.00 C ATOM 433 NZ LYS A 29 -0.227 -8.582 -8.619 1.00 0.00 N ATOM 0 H LYS A 29 5.812 -3.440 -8.265 1.00 0.00 H new ATOM 0 HA LYS A 29 3.080 -3.650 -9.368 1.00 0.00 H new ATOM 0 HB2 LYS A 29 3.827 -6.023 -9.345 1.00 0.00 H new ATOM 0 HB3 LYS A 29 4.438 -5.849 -7.712 1.00 0.00 H new ATOM 0 HG2 LYS A 29 2.322 -5.942 -6.760 1.00 0.00 H new ATOM 0 HG3 LYS A 29 1.581 -5.034 -8.063 1.00 0.00 H new ATOM 0 HD2 LYS A 29 1.621 -7.007 -9.544 1.00 0.00 H new ATOM 0 HD3 LYS A 29 2.547 -7.923 -8.371 1.00 0.00 H new ATOM 0 HE2 LYS A 29 0.716 -7.998 -6.810 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -0.145 -6.708 -7.626 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -1.105 -8.864 -8.138 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -0.457 -8.168 -9.545 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 0.377 -9.418 -8.754 1.00 0.00 H new ATOM 447 N PRO A 30 2.737 -2.139 -7.328 1.00 0.00 N ATOM 448 CA PRO A 30 2.368 -1.402 -6.111 1.00 0.00 C ATOM 449 C PRO A 30 1.367 -2.185 -5.257 1.00 0.00 C ATOM 450 O PRO A 30 0.621 -3.005 -5.754 1.00 0.00 O ATOM 451 CB PRO A 30 1.745 -0.090 -6.603 1.00 0.00 C ATOM 452 CG PRO A 30 1.755 -0.125 -8.160 1.00 0.00 C ATOM 453 CD PRO A 30 2.318 -1.490 -8.586 1.00 0.00 C ATOM 0 HA PRO A 30 3.237 -1.233 -5.476 1.00 0.00 H new ATOM 0 HB2 PRO A 30 0.727 0.016 -6.228 1.00 0.00 H new ATOM 0 HB3 PRO A 30 2.311 0.766 -6.235 1.00 0.00 H new ATOM 0 HG2 PRO A 30 0.748 0.014 -8.553 1.00 0.00 H new ATOM 0 HG3 PRO A 30 2.368 0.684 -8.558 1.00 0.00 H new ATOM 0 HD2 PRO A 30 1.565 -2.083 -9.105 1.00 0.00 H new ATOM 0 HD3 PRO A 30 3.159 -1.374 -9.270 1.00 0.00 H new ATOM 461 N ALA A 31 1.383 -1.907 -3.980 1.00 0.00 N ATOM 462 CA ALA A 31 0.444 -2.605 -3.054 1.00 0.00 C ATOM 463 C ALA A 31 0.075 -1.671 -1.896 1.00 0.00 C ATOM 464 O ALA A 31 0.422 -0.507 -1.904 1.00 0.00 O ATOM 465 CB ALA A 31 1.119 -3.863 -2.509 1.00 0.00 C ATOM 0 H ALA A 31 2.004 -1.229 -3.539 1.00 0.00 H new ATOM 0 HA ALA A 31 -0.463 -2.882 -3.591 1.00 0.00 H new ATOM 0 HB1 ALA A 31 0.437 -4.377 -1.832 1.00 0.00 H new ATOM 0 HB2 ALA A 31 1.377 -4.525 -3.336 1.00 0.00 H new ATOM 0 HB3 ALA A 31 2.025 -3.585 -1.970 1.00 0.00 H new ATOM 471 N CYS A 32 -0.616 -2.195 -0.921 1.00 0.00 N ATOM 472 CA CYS A 32 -1.014 -1.332 0.229 1.00 0.00 C ATOM 473 C CYS A 32 -1.310 -2.174 1.473 1.00 0.00 C ATOM 474 O CYS A 32 -1.823 -3.273 1.378 1.00 0.00 O ATOM 475 CB CYS A 32 -2.272 -0.551 -0.147 1.00 0.00 C ATOM 476 SG CYS A 32 -2.068 1.177 -0.642 1.00 0.00 S ATOM 0 H CYS A 32 -0.919 -3.168 -0.869 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.190 -0.654 0.454 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -2.763 -1.079 -0.964 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -2.952 -0.579 0.705 1.00 0.00 H new ATOM 481 N VAL A 33 -0.973 -1.629 2.615 1.00 0.00 N ATOM 482 CA VAL A 33 -1.238 -2.346 3.902 1.00 0.00 C ATOM 483 C VAL A 33 -2.260 -1.543 4.716 1.00 0.00 C ATOM 484 O VAL A 33 -2.032 -0.393 5.036 1.00 0.00 O ATOM 485 CB VAL A 33 0.070 -2.469 4.688 1.00 0.00 C ATOM 486 CG1 VAL A 33 -0.065 -3.590 5.720 1.00 0.00 C ATOM 487 CG2 VAL A 33 1.209 -2.812 3.724 1.00 0.00 C ATOM 0 H VAL A 33 -0.525 -0.718 2.713 1.00 0.00 H new ATOM 0 HA VAL A 33 -1.632 -3.342 3.703 1.00 0.00 H new ATOM 0 HB VAL A 33 0.284 -1.526 5.192 1.00 0.00 H new ATOM 0 HG11 VAL A 33 0.864 -3.681 6.282 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -0.881 -3.358 6.404 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -0.274 -4.530 5.210 1.00 0.00 H new ATOM 0 HG21 VAL A 33 2.142 -2.900 4.280 1.00 0.00 H new ATOM 0 HG22 VAL A 33 0.992 -3.757 3.226 1.00 0.00 H new ATOM 0 HG23 VAL A 33 1.305 -2.023 2.978 1.00 0.00 H new ATOM 497 N CYS A 34 -3.367 -2.159 5.031 1.00 0.00 N ATOM 498 CA CYS A 34 -4.417 -1.424 5.798 1.00 0.00 C ATOM 499 C CYS A 34 -4.267 -1.642 7.306 1.00 0.00 C ATOM 500 O CYS A 34 -3.766 -2.655 7.749 1.00 0.00 O ATOM 501 CB CYS A 34 -5.790 -1.910 5.350 1.00 0.00 C ATOM 502 SG CYS A 34 -6.093 -1.986 3.569 1.00 0.00 S ATOM 0 H CYS A 34 -3.590 -3.126 4.795 1.00 0.00 H new ATOM 0 HA CYS A 34 -4.305 -0.358 5.600 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -5.948 -2.906 5.763 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -6.542 -1.258 5.794 1.00 0.00 H new ATOM 507 N HIS A 35 -4.714 -0.671 8.058 1.00 0.00 N ATOM 508 CA HIS A 35 -4.626 -0.778 9.542 1.00 0.00 C ATOM 509 C HIS A 35 -5.640 -1.803 10.057 1.00 0.00 C ATOM 510 O HIS A 35 -6.385 -2.382 9.291 1.00 0.00 O ATOM 511 CB HIS A 35 -4.943 0.585 10.158 1.00 0.00 C ATOM 512 CG HIS A 35 -3.944 1.634 9.672 1.00 0.00 C ATOM 513 ND1 HIS A 35 -2.740 1.695 10.014 1.00 0.00 N ATOM 514 CD2 HIS A 35 -4.132 2.693 8.807 1.00 0.00 C ATOM 515 CE1 HIS A 35 -2.152 2.677 9.460 1.00 0.00 C ATOM 516 NE2 HIS A 35 -2.966 3.372 8.669 1.00 0.00 N ATOM 0 H HIS A 35 -5.135 0.190 7.709 1.00 0.00 H new ATOM 0 HA HIS A 35 -3.621 -1.096 9.819 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -5.956 0.886 9.890 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -4.908 0.517 11.245 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -5.062 2.942 8.317 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -1.111 2.919 9.614 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -2.765 4.199 8.106 1.00 0.00 H new ATOM 524 N SER A 36 -5.648 -1.999 11.346 1.00 0.00 N ATOM 525 CA SER A 36 -6.613 -2.970 11.934 1.00 0.00 C ATOM 526 C SER A 36 -8.015 -2.354 11.967 1.00 0.00 C ATOM 527 O SER A 36 -8.364 -1.644 12.890 1.00 0.00 O ATOM 528 CB SER A 36 -6.170 -3.311 13.353 1.00 0.00 C ATOM 529 OG SER A 36 -4.779 -3.563 13.228 1.00 0.00 O ATOM 0 H SER A 36 -5.033 -1.533 12.014 1.00 0.00 H new ATOM 0 HA SER A 36 -6.638 -3.875 11.327 1.00 0.00 H new ATOM 0 HB2 SER A 36 -6.366 -2.488 14.041 1.00 0.00 H new ATOM 0 HB3 SER A 36 -6.700 -4.182 13.738 1.00 0.00 H new ATOM 0 HG SER A 36 -4.408 -3.791 14.106 1.00 0.00 H new ATOM 535 N GLY A 37 -8.788 -2.643 10.958 1.00 0.00 N ATOM 536 CA GLY A 37 -10.167 -2.080 10.895 1.00 0.00 C ATOM 537 C GLY A 37 -10.486 -1.662 9.461 1.00 0.00 C ATOM 538 O GLY A 37 -11.631 -1.632 9.057 1.00 0.00 O ATOM 0 H GLY A 37 -8.526 -3.243 10.176 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -10.889 -2.821 11.237 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -10.251 -1.222 11.562 1.00 0.00 H new ATOM 542 N TYR A 38 -9.457 -1.347 8.722 1.00 0.00 N ATOM 543 CA TYR A 38 -9.666 -0.937 7.303 1.00 0.00 C ATOM 544 C TYR A 38 -9.414 -2.133 6.382 1.00 0.00 C ATOM 545 O TYR A 38 -8.323 -2.666 6.344 1.00 0.00 O ATOM 546 CB TYR A 38 -8.689 0.186 6.961 1.00 0.00 C ATOM 547 CG TYR A 38 -9.309 1.531 7.346 1.00 0.00 C ATOM 548 CD1 TYR A 38 -10.326 2.075 6.588 1.00 0.00 C ATOM 549 CD2 TYR A 38 -8.860 2.220 8.457 1.00 0.00 C ATOM 550 CE1 TYR A 38 -10.886 3.288 6.932 1.00 0.00 C ATOM 551 CE2 TYR A 38 -9.421 3.434 8.802 1.00 0.00 C ATOM 552 CZ TYR A 38 -10.438 3.978 8.041 1.00 0.00 C ATOM 553 OH TYR A 38 -10.996 5.194 8.383 1.00 0.00 O ATOM 0 H TYR A 38 -8.487 -1.355 9.036 1.00 0.00 H new ATOM 0 HA TYR A 38 -10.690 -0.589 7.167 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -7.749 0.040 7.493 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -8.458 0.171 5.896 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -10.687 1.546 5.718 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -8.065 1.806 9.059 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -11.681 3.701 6.329 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -9.062 3.962 9.673 1.00 0.00 H new ATOM 0 HH TYR A 38 -10.561 5.538 9.191 1.00 0.00 H new ATOM 563 N VAL A 39 -10.431 -2.533 5.659 1.00 0.00 N ATOM 564 CA VAL A 39 -10.270 -3.701 4.737 1.00 0.00 C ATOM 565 C VAL A 39 -10.235 -3.237 3.281 1.00 0.00 C ATOM 566 O VAL A 39 -10.586 -2.111 2.975 1.00 0.00 O ATOM 567 CB VAL A 39 -11.442 -4.662 4.932 1.00 0.00 C ATOM 568 CG1 VAL A 39 -11.476 -5.126 6.388 1.00 0.00 C ATOM 569 CG2 VAL A 39 -12.751 -3.941 4.603 1.00 0.00 C ATOM 0 H VAL A 39 -11.357 -2.106 5.666 1.00 0.00 H new ATOM 0 HA VAL A 39 -9.330 -4.203 4.968 1.00 0.00 H new ATOM 0 HB VAL A 39 -11.322 -5.522 4.273 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -12.311 -5.812 6.532 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -10.543 -5.635 6.630 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -11.599 -4.263 7.042 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -13.588 -4.625 4.742 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -12.870 -3.083 5.265 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -12.728 -3.600 3.568 1.00 0.00 H new ATOM 579 N GLY A 40 -9.812 -4.125 2.417 1.00 0.00 N ATOM 580 CA GLY A 40 -9.737 -3.780 0.967 1.00 0.00 C ATOM 581 C GLY A 40 -8.276 -3.712 0.514 1.00 0.00 C ATOM 582 O GLY A 40 -7.447 -3.118 1.174 1.00 0.00 O ATOM 0 H GLY A 40 -9.516 -5.072 2.654 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -10.273 -4.526 0.380 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -10.226 -2.822 0.788 1.00 0.00 H new ATOM 586 N ALA A 41 -7.989 -4.327 -0.604 1.00 0.00 N ATOM 587 CA ALA A 41 -6.585 -4.302 -1.112 1.00 0.00 C ATOM 588 C ALA A 41 -6.071 -2.859 -1.173 1.00 0.00 C ATOM 589 O ALA A 41 -4.877 -2.624 -1.185 1.00 0.00 O ATOM 590 CB ALA A 41 -6.545 -4.925 -2.507 1.00 0.00 C ATOM 0 H ALA A 41 -8.656 -4.839 -1.181 1.00 0.00 H new ATOM 0 HA ALA A 41 -5.947 -4.872 -0.437 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -5.522 -4.910 -2.883 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -6.897 -5.955 -2.456 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -7.187 -4.355 -3.179 1.00 0.00 H new ATOM 596 N ARG A 42 -6.992 -1.923 -1.219 1.00 0.00 N ATOM 597 CA ARG A 42 -6.590 -0.480 -1.266 1.00 0.00 C ATOM 598 C ARG A 42 -7.106 0.238 -0.013 1.00 0.00 C ATOM 599 O ARG A 42 -6.905 1.424 0.149 1.00 0.00 O ATOM 600 CB ARG A 42 -7.193 0.194 -2.515 1.00 0.00 C ATOM 601 CG ARG A 42 -6.424 -0.239 -3.797 1.00 0.00 C ATOM 602 CD ARG A 42 -7.082 -1.467 -4.467 1.00 0.00 C ATOM 603 NE ARG A 42 -7.525 -1.076 -5.838 1.00 0.00 N ATOM 604 CZ ARG A 42 -8.708 -1.431 -6.260 1.00 0.00 C ATOM 605 NH1 ARG A 42 -9.112 -2.656 -6.054 1.00 0.00 N ATOM 606 NH2 ARG A 42 -9.443 -0.551 -6.883 1.00 0.00 N ATOM 0 H ARG A 42 -7.997 -2.095 -1.226 1.00 0.00 H new ATOM 0 HA ARG A 42 -5.503 -0.417 -1.308 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -8.245 -0.075 -2.608 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -7.149 1.278 -2.407 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -6.397 0.591 -4.503 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -5.391 -0.474 -3.541 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -6.375 -2.295 -4.519 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -7.932 -1.810 -3.877 1.00 0.00 H new ATOM 0 HE ARG A 42 -6.906 -0.534 -6.442 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -8.506 -3.318 -5.570 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -10.034 -2.950 -6.377 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -9.090 0.394 -7.032 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -10.370 -0.808 -7.221 1.00 0.00 H new ATOM 620 N CYS A 43 -7.766 -0.500 0.839 1.00 0.00 N ATOM 621 CA CYS A 43 -8.304 0.114 2.093 1.00 0.00 C ATOM 622 C CYS A 43 -9.358 1.172 1.758 1.00 0.00 C ATOM 623 O CYS A 43 -9.200 2.335 2.076 1.00 0.00 O ATOM 624 CB CYS A 43 -7.155 0.753 2.875 1.00 0.00 C ATOM 625 SG CYS A 43 -5.586 -0.145 2.911 1.00 0.00 S ATOM 0 H CYS A 43 -7.956 -1.496 0.724 1.00 0.00 H new ATOM 0 HA CYS A 43 -8.772 -0.662 2.699 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -6.969 1.742 2.456 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -7.485 0.899 3.903 1.00 0.00 H new ATOM 630 N GLU A 44 -10.416 0.736 1.125 1.00 0.00 N ATOM 631 CA GLU A 44 -11.505 1.689 0.755 1.00 0.00 C ATOM 632 C GLU A 44 -12.720 1.482 1.667 1.00 0.00 C ATOM 633 O GLU A 44 -13.551 2.359 1.796 1.00 0.00 O ATOM 634 CB GLU A 44 -11.912 1.444 -0.696 1.00 0.00 C ATOM 635 CG GLU A 44 -12.613 2.692 -1.236 1.00 0.00 C ATOM 636 CD GLU A 44 -11.568 3.663 -1.790 1.00 0.00 C ATOM 637 OE1 GLU A 44 -11.093 4.457 -0.996 1.00 0.00 O ATOM 638 OE2 GLU A 44 -11.305 3.556 -2.976 1.00 0.00 O ATOM 0 H GLU A 44 -10.573 -0.233 0.849 1.00 0.00 H new ATOM 0 HA GLU A 44 -11.144 2.711 0.873 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -11.034 1.215 -1.300 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -12.576 0.582 -0.760 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -13.320 2.416 -2.019 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -13.187 3.172 -0.443 1.00 0.00 H new ATOM 645 N HIS A 45 -12.792 0.322 2.282 1.00 0.00 N ATOM 646 CA HIS A 45 -13.948 0.032 3.192 1.00 0.00 C ATOM 647 C HIS A 45 -13.450 -0.269 4.606 1.00 0.00 C ATOM 648 O HIS A 45 -12.307 -0.028 4.934 1.00 0.00 O ATOM 649 CB HIS A 45 -14.712 -1.183 2.668 1.00 0.00 C ATOM 650 CG HIS A 45 -14.856 -1.083 1.149 1.00 0.00 C ATOM 651 ND1 HIS A 45 -15.571 -0.248 0.547 1.00 0.00 N ATOM 652 CD2 HIS A 45 -14.276 -1.851 0.156 1.00 0.00 C ATOM 653 CE1 HIS A 45 -15.505 -0.408 -0.713 1.00 0.00 C ATOM 654 NE2 HIS A 45 -14.699 -1.410 -1.054 1.00 0.00 N ATOM 0 H HIS A 45 -12.107 -0.429 2.194 1.00 0.00 H new ATOM 0 HA HIS A 45 -14.600 0.905 3.219 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -14.185 -2.099 2.934 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -15.696 -1.235 3.134 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -13.594 -2.672 0.319 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -16.042 0.201 -1.425 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -14.461 -1.756 -1.984 1.00 0.00 H new ATOM 662 N ALA A 46 -14.329 -0.795 5.414 1.00 0.00 N ATOM 663 CA ALA A 46 -13.950 -1.125 6.801 1.00 0.00 C ATOM 664 C ALA A 46 -14.774 -2.306 7.287 1.00 0.00 C ATOM 665 O ALA A 46 -15.933 -2.441 6.947 1.00 0.00 O ATOM 666 CB ALA A 46 -14.237 0.067 7.689 1.00 0.00 C ATOM 0 H ALA A 46 -15.295 -1.008 5.165 1.00 0.00 H new ATOM 0 HA ALA A 46 -12.890 -1.376 6.837 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -13.959 -0.169 8.716 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -13.659 0.925 7.345 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -15.300 0.305 7.646 1.00 0.00 H new ATOM 672 N ASP A 47 -14.166 -3.131 8.065 1.00 0.00 N ATOM 673 CA ASP A 47 -14.908 -4.305 8.589 1.00 0.00 C ATOM 674 C ASP A 47 -15.995 -3.845 9.566 1.00 0.00 C ATOM 675 O ASP A 47 -15.843 -3.942 10.768 1.00 0.00 O ATOM 676 CB ASP A 47 -13.935 -5.258 9.290 1.00 0.00 C ATOM 677 CG ASP A 47 -14.492 -6.682 9.226 1.00 0.00 C ATOM 678 OD1 ASP A 47 -15.707 -6.790 9.277 1.00 0.00 O ATOM 679 OD2 ASP A 47 -13.673 -7.580 9.128 1.00 0.00 O ATOM 0 H ASP A 47 -13.194 -3.052 8.365 1.00 0.00 H new ATOM 0 HA ASP A 47 -15.383 -4.829 7.760 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -12.957 -5.215 8.811 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -13.795 -4.956 10.328 1.00 0.00 H new ATOM 684 N LEU A 48 -17.072 -3.347 9.021 1.00 0.00 N ATOM 685 CA LEU A 48 -18.185 -2.878 9.893 1.00 0.00 C ATOM 686 C LEU A 48 -18.447 -3.898 11.002 1.00 0.00 C ATOM 687 O LEU A 48 -18.894 -3.550 12.076 1.00 0.00 O ATOM 688 CB LEU A 48 -19.444 -2.718 9.040 1.00 0.00 C ATOM 689 CG LEU A 48 -20.383 -1.706 9.702 1.00 0.00 C ATOM 690 CD1 LEU A 48 -20.115 -0.316 9.120 1.00 0.00 C ATOM 691 CD2 LEU A 48 -21.832 -2.100 9.408 1.00 0.00 C ATOM 0 H LEU A 48 -17.228 -3.245 8.018 1.00 0.00 H new ATOM 0 HA LEU A 48 -17.916 -1.924 10.347 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -19.177 -2.382 8.038 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -19.947 -3.679 8.930 1.00 0.00 H new ATOM 0 HG LEU A 48 -20.213 -1.695 10.779 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -20.781 0.409 9.588 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -19.080 -0.034 9.312 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -20.293 -0.331 8.045 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -22.506 -1.383 9.877 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -21.997 -2.102 8.331 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -22.026 -3.096 9.807 1.00 0.00 H new ATOM 703 N LEU A 49 -18.158 -5.139 10.715 1.00 0.00 N ATOM 704 CA LEU A 49 -18.381 -6.204 11.735 1.00 0.00 C ATOM 705 C LEU A 49 -19.859 -6.243 12.134 1.00 0.00 C ATOM 706 O LEU A 49 -20.302 -5.463 12.954 1.00 0.00 O ATOM 707 CB LEU A 49 -17.521 -5.905 12.968 1.00 0.00 C ATOM 708 CG LEU A 49 -17.386 -7.173 13.814 1.00 0.00 C ATOM 709 CD1 LEU A 49 -15.993 -7.774 13.603 1.00 0.00 C ATOM 710 CD2 LEU A 49 -17.554 -6.809 15.291 1.00 0.00 C ATOM 0 H LEU A 49 -17.779 -5.460 9.824 1.00 0.00 H new ATOM 0 HA LEU A 49 -18.102 -7.172 11.318 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -16.536 -5.553 12.661 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -17.975 -5.108 13.557 1.00 0.00 H new ATOM 0 HG LEU A 49 -18.148 -7.895 13.520 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -15.892 -8.678 14.204 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -15.859 -8.021 12.550 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -15.235 -7.051 13.905 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -17.459 -7.708 15.900 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -16.785 -6.092 15.579 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -18.538 -6.367 15.447 1.00 0.00 H new ATOM 722 N ALA A 50 -20.592 -7.149 11.533 1.00 0.00 N ATOM 723 CA ALA A 50 -22.050 -7.260 11.855 1.00 0.00 C ATOM 724 C ALA A 50 -22.417 -8.716 12.168 1.00 0.00 C ATOM 725 O ALA A 50 -21.565 -9.554 11.926 1.00 0.00 O ATOM 726 CB ALA A 50 -22.861 -6.782 10.653 1.00 0.00 C ATOM 727 OXT ALA A 50 -23.529 -8.904 12.632 1.00 0.00 O ATOM 0 H ALA A 50 -20.247 -7.812 10.839 1.00 0.00 H new ATOM 0 HA ALA A 50 -22.272 -6.646 12.728 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -23.925 -6.859 10.878 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -22.611 -5.744 10.435 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -22.627 -7.401 9.787 1.00 0.00 H new TER 733 ALA A 50