USER MOD reduce.3.24.130724 H: found=0, std=0, add=472, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 472 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 41 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 45 THR OG1 : rot -70:sc= -5.62! USER MOD Set 2.1: A 1 GLU N :NH3+ 167:sc= 0.334 (180deg=-0.131) USER MOD Set 2.2: A 28 GLN :FLIP amide:sc= -1.6 F(o=-5.2!,f=-1.3) USER MOD Single : A 10 SER OG : rot 13:sc= 0.767! USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 GLN : amide:sc= -0.339 K(o=-0.34,f=-3.2!) USER MOD Single : A 37 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 ASN :FLIP amide:sc= -2 F(o=-7.2!,f=-2) USER MOD Single : A 63 SER OG : rot 64:sc= 1.12 USER MOD Single : A 69 ASN : amide:sc= -2.15! C(o=-2.2!,f=-2.8!) USER MOD Single : A 72 HIS : no HE2:sc= -0.829 K(o=-0.83,f=-2.4!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 3.842 1.601 7.149 1.00 0.00 N ATOM 2 CA GLU A 1 2.427 1.734 7.583 1.00 0.00 C ATOM 3 C GLU A 1 2.144 3.132 8.122 1.00 0.00 C ATOM 4 O GLU A 1 2.666 3.524 9.166 1.00 0.00 O ATOM 5 CB GLU A 1 2.148 0.686 8.663 1.00 0.00 C ATOM 6 CG GLU A 1 3.362 0.352 9.515 1.00 0.00 C ATOM 7 CD GLU A 1 3.887 1.552 10.278 1.00 0.00 C ATOM 8 OE1 GLU A 1 3.354 1.840 11.371 1.00 0.00 O ATOM 9 OE2 GLU A 1 4.832 2.203 9.784 1.00 0.00 O ATOM 0 H1 GLU A 1 4.065 0.597 6.996 1.00 0.00 H new ATOM 0 H2 GLU A 1 3.984 2.126 6.263 1.00 0.00 H new ATOM 0 H3 GLU A 1 4.468 1.987 7.884 1.00 0.00 H new ATOM 0 HA GLU A 1 1.774 1.575 6.725 1.00 0.00 H new ATOM 0 HB2 GLU A 1 1.349 1.047 9.310 1.00 0.00 H new ATOM 0 HB3 GLU A 1 1.786 -0.226 8.188 1.00 0.00 H new ATOM 0 HG2 GLU A 1 3.100 -0.436 10.221 1.00 0.00 H new ATOM 0 HG3 GLU A 1 4.152 -0.042 8.876 1.00 0.00 H new ATOM 18 N ALA A 2 1.314 3.881 7.404 1.00 0.00 N ATOM 19 CA ALA A 2 0.962 5.235 7.811 1.00 0.00 C ATOM 20 C ALA A 2 -0.522 5.506 7.591 1.00 0.00 C ATOM 21 O ALA A 2 -1.214 5.991 8.486 1.00 0.00 O ATOM 22 CB ALA A 2 1.804 6.249 7.052 1.00 0.00 C ATOM 0 H ALA A 2 0.873 3.573 6.538 1.00 0.00 H new ATOM 0 HA ALA A 2 1.168 5.333 8.877 1.00 0.00 H new ATOM 0 HB1 ALA A 2 1.531 7.256 7.366 1.00 0.00 H new ATOM 0 HB2 ALA A 2 2.859 6.077 7.264 1.00 0.00 H new ATOM 0 HB3 ALA A 2 1.626 6.141 5.982 1.00 0.00 H new ATOM 28 N GLY A 3 -1.005 5.189 6.394 1.00 0.00 N ATOM 29 CA GLY A 3 -2.405 5.406 6.080 1.00 0.00 C ATOM 30 C GLY A 3 -2.705 6.854 5.737 1.00 0.00 C ATOM 31 O GLY A 3 -2.833 7.692 6.630 1.00 0.00 O ATOM 0 H GLY A 3 -0.453 4.786 5.637 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -2.689 4.771 5.241 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -3.016 5.103 6.930 1.00 0.00 H new ATOM 35 N GLU A 4 -2.818 7.149 4.443 1.00 0.00 N ATOM 36 CA GLU A 4 -3.106 8.506 3.987 1.00 0.00 C ATOM 37 C GLU A 4 -1.821 9.315 3.830 1.00 0.00 C ATOM 38 O GLU A 4 -1.669 10.074 2.873 1.00 0.00 O ATOM 39 CB GLU A 4 -4.050 9.210 4.964 1.00 0.00 C ATOM 40 CG GLU A 4 -5.151 8.310 5.500 1.00 0.00 C ATOM 41 CD GLU A 4 -6.528 8.930 5.362 1.00 0.00 C ATOM 42 OE1 GLU A 4 -6.607 10.156 5.139 1.00 0.00 O ATOM 43 OE2 GLU A 4 -7.527 8.189 5.477 1.00 0.00 O ATOM 0 H GLU A 4 -2.714 6.466 3.693 1.00 0.00 H new ATOM 0 HA GLU A 4 -3.591 8.436 3.013 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -3.470 9.598 5.801 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -4.503 10.067 4.465 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -5.130 7.359 4.968 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -4.958 8.092 6.550 1.00 0.00 H new ATOM 50 N GLU A 5 -0.899 9.146 4.772 1.00 0.00 N ATOM 51 CA GLU A 5 0.372 9.861 4.730 1.00 0.00 C ATOM 52 C GLU A 5 1.237 9.347 3.585 1.00 0.00 C ATOM 53 O GLU A 5 0.721 8.861 2.581 1.00 0.00 O ATOM 54 CB GLU A 5 1.114 9.705 6.059 1.00 0.00 C ATOM 55 CG GLU A 5 0.208 9.799 7.276 1.00 0.00 C ATOM 56 CD GLU A 5 0.412 11.083 8.056 1.00 0.00 C ATOM 57 OE1 GLU A 5 1.318 11.118 8.915 1.00 0.00 O ATOM 58 OE2 GLU A 5 -0.335 12.053 7.809 1.00 0.00 O ATOM 0 H GLU A 5 -1.007 8.522 5.572 1.00 0.00 H new ATOM 0 HA GLU A 5 0.166 10.918 4.564 1.00 0.00 H new ATOM 0 HB2 GLU A 5 1.624 8.742 6.070 1.00 0.00 H new ATOM 0 HB3 GLU A 5 1.883 10.474 6.129 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -0.832 9.734 6.956 1.00 0.00 H new ATOM 0 HG3 GLU A 5 0.394 8.947 7.930 1.00 0.00 H new ATOM 65 N CYS A 6 2.553 9.454 3.740 1.00 0.00 N ATOM 66 CA CYS A 6 3.480 8.993 2.711 1.00 0.00 C ATOM 67 C CYS A 6 3.372 9.855 1.455 1.00 0.00 C ATOM 68 O CYS A 6 2.378 10.554 1.256 1.00 0.00 O ATOM 69 CB CYS A 6 3.199 7.529 2.370 1.00 0.00 C ATOM 70 SG CYS A 6 4.250 6.856 1.044 1.00 0.00 S ATOM 0 H CYS A 6 3.001 9.854 4.565 1.00 0.00 H new ATOM 0 HA CYS A 6 4.495 9.081 3.099 1.00 0.00 H new ATOM 0 HB2 CYS A 6 3.335 6.926 3.268 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.154 7.430 2.075 1.00 0.00 H new ATOM 75 N ASP A 7 4.405 9.813 0.617 1.00 0.00 N ATOM 76 CA ASP A 7 4.420 10.606 -0.611 1.00 0.00 C ATOM 77 C ASP A 7 4.989 9.830 -1.803 1.00 0.00 C ATOM 78 O ASP A 7 4.679 10.142 -2.953 1.00 0.00 O ATOM 79 CB ASP A 7 5.232 11.885 -0.397 1.00 0.00 C ATOM 80 CG ASP A 7 4.447 12.952 0.341 1.00 0.00 C ATOM 81 OD1 ASP A 7 3.427 13.423 -0.204 1.00 0.00 O ATOM 82 OD2 ASP A 7 4.854 13.317 1.464 1.00 0.00 O ATOM 0 H ASP A 7 5.238 9.243 0.764 1.00 0.00 H new ATOM 0 HA ASP A 7 3.385 10.853 -0.845 1.00 0.00 H new ATOM 0 HB2 ASP A 7 6.135 11.649 0.165 1.00 0.00 H new ATOM 0 HB3 ASP A 7 5.551 12.276 -1.363 1.00 0.00 H new ATOM 87 N CYS A 8 5.832 8.834 -1.535 1.00 0.00 N ATOM 88 CA CYS A 8 6.444 8.044 -2.603 1.00 0.00 C ATOM 89 C CYS A 8 5.438 7.142 -3.319 1.00 0.00 C ATOM 90 O CYS A 8 5.828 6.344 -4.172 1.00 0.00 O ATOM 91 CB CYS A 8 7.532 7.143 -2.054 1.00 0.00 C ATOM 92 SG CYS A 8 9.062 7.950 -1.493 1.00 0.00 S ATOM 0 H CYS A 8 6.106 8.556 -0.593 1.00 0.00 H new ATOM 0 HA CYS A 8 6.848 8.771 -3.307 1.00 0.00 H new ATOM 0 HB2 CYS A 8 7.117 6.582 -1.216 1.00 0.00 H new ATOM 0 HB3 CYS A 8 7.794 6.418 -2.825 1.00 0.00 H new ATOM 97 N GLY A 9 4.165 7.221 -2.945 1.00 0.00 N ATOM 98 CA GLY A 9 3.166 6.371 -3.557 1.00 0.00 C ATOM 99 C GLY A 9 2.899 5.156 -2.707 1.00 0.00 C ATOM 100 O GLY A 9 3.172 5.171 -1.506 1.00 0.00 O ATOM 0 H GLY A 9 3.810 7.857 -2.231 1.00 0.00 H new ATOM 0 HA2 GLY A 9 2.242 6.932 -3.697 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.503 6.061 -4.546 1.00 0.00 H new ATOM 104 N SER A 10 2.379 4.095 -3.304 1.00 0.00 N ATOM 105 CA SER A 10 2.114 2.895 -2.536 1.00 0.00 C ATOM 106 C SER A 10 1.862 1.670 -3.407 1.00 0.00 C ATOM 107 O SER A 10 2.727 0.803 -3.531 1.00 0.00 O ATOM 108 CB SER A 10 0.955 3.128 -1.570 1.00 0.00 C ATOM 109 OG SER A 10 1.395 3.801 -0.403 1.00 0.00 O ATOM 0 H SER A 10 2.138 4.041 -4.294 1.00 0.00 H new ATOM 0 HA SER A 10 3.017 2.680 -1.965 1.00 0.00 H new ATOM 0 HB2 SER A 10 0.179 3.715 -2.062 1.00 0.00 H new ATOM 0 HB3 SER A 10 0.507 2.173 -1.296 1.00 0.00 H new ATOM 0 HG SER A 10 2.297 4.155 -0.550 1.00 0.00 H new ATOM 115 N PRO A 11 0.676 1.566 -4.010 1.00 0.00 N ATOM 116 CA PRO A 11 0.327 0.423 -4.853 1.00 0.00 C ATOM 117 C PRO A 11 1.151 0.388 -6.130 1.00 0.00 C ATOM 118 O PRO A 11 0.882 1.126 -7.079 1.00 0.00 O ATOM 119 CB PRO A 11 -1.152 0.646 -5.153 1.00 0.00 C ATOM 120 CG PRO A 11 -1.352 2.114 -5.008 1.00 0.00 C ATOM 121 CD PRO A 11 -0.415 2.543 -3.917 1.00 0.00 C ATOM 0 HA PRO A 11 0.526 -0.532 -4.367 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -1.407 0.309 -6.158 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -1.784 0.090 -4.461 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -1.132 2.634 -5.941 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -2.386 2.345 -4.751 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -0.058 3.561 -4.070 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -0.896 2.518 -2.939 1.00 0.00 H new ATOM 129 N GLY A 12 2.177 -0.454 -6.133 1.00 0.00 N ATOM 130 CA GLY A 12 3.054 -0.549 -7.284 1.00 0.00 C ATOM 131 C GLY A 12 4.283 0.303 -7.076 1.00 0.00 C ATOM 132 O GLY A 12 5.357 0.023 -7.608 1.00 0.00 O ATOM 0 H GLY A 12 2.417 -1.073 -5.359 1.00 0.00 H new ATOM 0 HA2 GLY A 12 3.345 -1.587 -7.443 1.00 0.00 H new ATOM 0 HA3 GLY A 12 2.526 -0.225 -8.181 1.00 0.00 H new ATOM 136 N ASN A 13 4.109 1.337 -6.263 1.00 0.00 N ATOM 137 CA ASN A 13 5.182 2.252 -5.915 1.00 0.00 C ATOM 138 C ASN A 13 5.261 2.361 -4.399 1.00 0.00 C ATOM 139 O ASN A 13 5.224 3.453 -3.832 1.00 0.00 O ATOM 140 CB ASN A 13 4.940 3.630 -6.535 1.00 0.00 C ATOM 141 CG ASN A 13 4.909 3.584 -8.050 1.00 0.00 C ATOM 142 OD1 ASN A 13 5.944 3.432 -8.699 1.00 0.00 O ATOM 143 ND2 ASN A 13 3.718 3.715 -8.622 1.00 0.00 N ATOM 0 H ASN A 13 3.215 1.563 -5.826 1.00 0.00 H new ATOM 0 HA ASN A 13 6.125 1.870 -6.307 1.00 0.00 H new ATOM 0 HB2 ASN A 13 3.995 4.030 -6.167 1.00 0.00 H new ATOM 0 HB3 ASN A 13 5.724 4.314 -6.211 1.00 0.00 H new ATOM 0 HD21 ASN A 13 3.635 3.692 -9.638 1.00 0.00 H new ATOM 0 HD22 ASN A 13 2.886 3.839 -8.045 1.00 0.00 H new ATOM 150 N PRO A 14 5.363 1.204 -3.727 1.00 0.00 N ATOM 151 CA PRO A 14 5.440 1.104 -2.276 1.00 0.00 C ATOM 152 C PRO A 14 6.214 2.249 -1.643 1.00 0.00 C ATOM 153 O PRO A 14 7.436 2.298 -1.745 1.00 0.00 O ATOM 154 CB PRO A 14 6.173 -0.235 -2.056 1.00 0.00 C ATOM 155 CG PRO A 14 6.401 -0.807 -3.425 1.00 0.00 C ATOM 156 CD PRO A 14 5.417 -0.124 -4.326 1.00 0.00 C ATOM 0 HA PRO A 14 4.454 1.153 -1.813 1.00 0.00 H new ATOM 0 HB2 PRO A 14 7.118 -0.082 -1.534 1.00 0.00 H new ATOM 0 HB3 PRO A 14 5.576 -0.911 -1.444 1.00 0.00 H new ATOM 0 HG2 PRO A 14 7.424 -0.629 -3.757 1.00 0.00 H new ATOM 0 HG3 PRO A 14 6.249 -1.886 -3.427 1.00 0.00 H new ATOM 0 HD2 PRO A 14 5.757 -0.095 -5.361 1.00 0.00 H new ATOM 0 HD3 PRO A 14 4.445 -0.617 -4.323 1.00 0.00 H new ATOM 164 N CYS A 15 5.474 3.146 -0.973 1.00 0.00 N ATOM 165 CA CYS A 15 6.041 4.310 -0.281 1.00 0.00 C ATOM 166 C CYS A 15 7.535 4.444 -0.500 1.00 0.00 C ATOM 167 O CYS A 15 8.302 4.413 0.458 1.00 0.00 O ATOM 168 CB CYS A 15 5.764 4.230 1.221 1.00 0.00 C ATOM 169 SG CYS A 15 5.693 5.848 2.053 1.00 0.00 S ATOM 0 H CYS A 15 4.459 3.082 -0.897 1.00 0.00 H new ATOM 0 HA CYS A 15 5.556 5.188 -0.706 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.818 3.711 1.378 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.540 3.626 1.691 1.00 0.00 H new ATOM 174 N CYS A 16 7.918 4.621 -1.763 1.00 0.00 N ATOM 175 CA CYS A 16 9.316 4.794 -2.158 1.00 0.00 C ATOM 176 C CYS A 16 9.844 3.568 -2.892 1.00 0.00 C ATOM 177 O CYS A 16 9.640 2.432 -2.466 1.00 0.00 O ATOM 178 CB CYS A 16 10.218 5.133 -0.965 1.00 0.00 C ATOM 179 SG CYS A 16 9.765 6.669 -0.070 1.00 0.00 S ATOM 0 H CYS A 16 7.265 4.649 -2.546 1.00 0.00 H new ATOM 0 HA CYS A 16 9.341 5.642 -2.842 1.00 0.00 H new ATOM 0 HB2 CYS A 16 10.196 4.300 -0.262 1.00 0.00 H new ATOM 0 HB3 CYS A 16 11.245 5.225 -1.318 1.00 0.00 H new ATOM 184 N ASP A 17 10.521 3.818 -4.009 1.00 0.00 N ATOM 185 CA ASP A 17 11.085 2.749 -4.829 1.00 0.00 C ATOM 186 C ASP A 17 12.221 3.262 -5.718 1.00 0.00 C ATOM 187 O ASP A 17 13.158 2.522 -6.025 1.00 0.00 O ATOM 188 CB ASP A 17 9.995 2.112 -5.694 1.00 0.00 C ATOM 189 CG ASP A 17 9.188 3.143 -6.460 1.00 0.00 C ATOM 190 OD1 ASP A 17 9.662 3.597 -7.523 1.00 0.00 O ATOM 191 OD2 ASP A 17 8.083 3.494 -5.998 1.00 0.00 O ATOM 0 H ASP A 17 10.693 4.757 -4.369 1.00 0.00 H new ATOM 0 HA ASP A 17 11.496 1.998 -4.155 1.00 0.00 H new ATOM 0 HB2 ASP A 17 10.453 1.417 -6.398 1.00 0.00 H new ATOM 0 HB3 ASP A 17 9.327 1.529 -5.060 1.00 0.00 H new ATOM 196 N ALA A 18 12.129 4.525 -6.145 1.00 0.00 N ATOM 197 CA ALA A 18 13.148 5.126 -7.000 1.00 0.00 C ATOM 198 C ALA A 18 12.924 4.769 -8.464 1.00 0.00 C ATOM 199 O ALA A 18 13.137 5.590 -9.356 1.00 0.00 O ATOM 200 CB ALA A 18 14.535 4.685 -6.555 1.00 0.00 C ATOM 0 H ALA A 18 11.357 5.149 -5.910 1.00 0.00 H new ATOM 0 HA ALA A 18 13.071 6.209 -6.904 1.00 0.00 H new ATOM 0 HB1 ALA A 18 15.286 5.140 -7.201 1.00 0.00 H new ATOM 0 HB2 ALA A 18 14.704 4.999 -5.525 1.00 0.00 H new ATOM 0 HB3 ALA A 18 14.610 3.600 -6.620 1.00 0.00 H new ATOM 206 N ALA A 19 12.497 3.538 -8.699 1.00 0.00 N ATOM 207 CA ALA A 19 12.243 3.054 -10.044 1.00 0.00 C ATOM 208 C ALA A 19 11.547 1.697 -10.014 1.00 0.00 C ATOM 209 O ALA A 19 10.760 1.374 -10.904 1.00 0.00 O ATOM 210 CB ALA A 19 13.546 2.967 -10.820 1.00 0.00 C ATOM 0 H ALA A 19 12.318 2.851 -7.967 1.00 0.00 H new ATOM 0 HA ALA A 19 11.580 3.760 -10.545 1.00 0.00 H new ATOM 0 HB1 ALA A 19 13.346 2.603 -11.828 1.00 0.00 H new ATOM 0 HB2 ALA A 19 14.003 3.955 -10.875 1.00 0.00 H new ATOM 0 HB3 ALA A 19 14.225 2.281 -10.315 1.00 0.00 H new ATOM 216 N THR A 20 11.836 0.903 -8.982 1.00 0.00 N ATOM 217 CA THR A 20 11.232 -0.412 -8.842 1.00 0.00 C ATOM 218 C THR A 20 11.035 -0.749 -7.372 1.00 0.00 C ATOM 219 O THR A 20 11.830 -0.345 -6.523 1.00 0.00 O ATOM 220 CB THR A 20 12.106 -1.475 -9.511 1.00 0.00 C ATOM 221 OG1 THR A 20 11.454 -2.732 -9.511 1.00 0.00 O ATOM 222 CG2 THR A 20 13.450 -1.654 -8.839 1.00 0.00 C ATOM 0 H THR A 20 12.484 1.152 -8.235 1.00 0.00 H new ATOM 0 HA THR A 20 10.259 -0.399 -9.333 1.00 0.00 H new ATOM 0 HB THR A 20 12.271 -1.116 -10.527 1.00 0.00 H new ATOM 0 HG1 THR A 20 12.028 -3.398 -9.944 1.00 0.00 H new ATOM 0 HG21 THR A 20 14.019 -2.422 -9.363 1.00 0.00 H new ATOM 0 HG22 THR A 20 13.999 -0.713 -8.867 1.00 0.00 H new ATOM 0 HG23 THR A 20 13.301 -1.957 -7.802 1.00 0.00 H new ATOM 230 N CYS A 21 9.970 -1.484 -7.077 1.00 0.00 N ATOM 231 CA CYS A 21 9.663 -1.872 -5.707 1.00 0.00 C ATOM 232 C CYS A 21 10.942 -2.103 -4.903 1.00 0.00 C ATOM 233 O CYS A 21 11.493 -3.202 -4.901 1.00 0.00 O ATOM 234 CB CYS A 21 8.800 -3.137 -5.702 1.00 0.00 C ATOM 235 SG CYS A 21 7.150 -2.917 -6.444 1.00 0.00 S ATOM 0 H CYS A 21 9.303 -1.824 -7.770 1.00 0.00 H new ATOM 0 HA CYS A 21 9.109 -1.059 -5.237 1.00 0.00 H new ATOM 0 HB2 CYS A 21 9.326 -3.925 -6.241 1.00 0.00 H new ATOM 0 HB3 CYS A 21 8.681 -3.479 -4.674 1.00 0.00 H new ATOM 240 N LYS A 22 11.412 -1.056 -4.226 1.00 0.00 N ATOM 241 CA LYS A 22 12.629 -1.150 -3.423 1.00 0.00 C ATOM 242 C LYS A 22 12.828 0.101 -2.568 1.00 0.00 C ATOM 243 O LYS A 22 13.090 1.184 -3.090 1.00 0.00 O ATOM 244 CB LYS A 22 13.844 -1.359 -4.329 1.00 0.00 C ATOM 245 CG LYS A 22 15.168 -1.034 -3.656 1.00 0.00 C ATOM 246 CD LYS A 22 16.304 -0.971 -4.664 1.00 0.00 C ATOM 247 CE LYS A 22 17.450 -0.108 -4.159 1.00 0.00 C ATOM 248 NZ LYS A 22 17.289 1.318 -4.556 1.00 0.00 N ATOM 0 H LYS A 22 10.970 -0.137 -4.218 1.00 0.00 H new ATOM 0 HA LYS A 22 12.524 -2.005 -2.756 1.00 0.00 H new ATOM 0 HB2 LYS A 22 13.862 -2.396 -4.665 1.00 0.00 H new ATOM 0 HB3 LYS A 22 13.735 -0.737 -5.218 1.00 0.00 H new ATOM 0 HG2 LYS A 22 15.088 -0.079 -3.136 1.00 0.00 H new ATOM 0 HG3 LYS A 22 15.390 -1.790 -2.903 1.00 0.00 H new ATOM 0 HD2 LYS A 22 16.668 -1.978 -4.867 1.00 0.00 H new ATOM 0 HD3 LYS A 22 15.933 -0.570 -5.607 1.00 0.00 H new ATOM 0 HE2 LYS A 22 17.506 -0.178 -3.073 1.00 0.00 H new ATOM 0 HE3 LYS A 22 18.392 -0.490 -4.552 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 18.090 1.872 -4.192 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 17.261 1.389 -5.593 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 16.402 1.691 -4.160 1.00 0.00 H new ATOM 262 N LEU A 23 12.710 -0.057 -1.251 1.00 0.00 N ATOM 263 CA LEU A 23 12.885 1.063 -0.330 1.00 0.00 C ATOM 264 C LEU A 23 13.336 0.588 1.048 1.00 0.00 C ATOM 265 O LEU A 23 12.867 -0.435 1.547 1.00 0.00 O ATOM 266 CB LEU A 23 11.585 1.858 -0.198 1.00 0.00 C ATOM 267 CG LEU A 23 10.429 1.122 0.484 1.00 0.00 C ATOM 268 CD1 LEU A 23 9.304 2.091 0.796 1.00 0.00 C ATOM 269 CD2 LEU A 23 9.929 -0.016 -0.393 1.00 0.00 C ATOM 0 H LEU A 23 12.495 -0.946 -0.800 1.00 0.00 H new ATOM 0 HA LEU A 23 13.662 1.706 -0.743 1.00 0.00 H new ATOM 0 HB2 LEU A 23 11.793 2.770 0.362 1.00 0.00 H new ATOM 0 HB3 LEU A 23 11.262 2.161 -1.194 1.00 0.00 H new ATOM 0 HG LEU A 23 10.790 0.696 1.420 1.00 0.00 H new ATOM 0 HD11 LEU A 23 8.487 1.556 1.281 1.00 0.00 H new ATOM 0 HD12 LEU A 23 9.671 2.873 1.461 1.00 0.00 H new ATOM 0 HD13 LEU A 23 8.944 2.541 -0.129 1.00 0.00 H new ATOM 0 HD21 LEU A 23 9.107 -0.528 0.108 1.00 0.00 H new ATOM 0 HD22 LEU A 23 9.580 0.384 -1.345 1.00 0.00 H new ATOM 0 HD23 LEU A 23 10.741 -0.721 -0.572 1.00 0.00 H new ATOM 281 N ARG A 24 14.240 1.346 1.663 1.00 0.00 N ATOM 282 CA ARG A 24 14.743 1.009 2.989 1.00 0.00 C ATOM 283 C ARG A 24 13.648 1.190 4.032 1.00 0.00 C ATOM 284 O ARG A 24 13.724 0.650 5.135 1.00 0.00 O ATOM 285 CB ARG A 24 15.952 1.877 3.343 1.00 0.00 C ATOM 286 CG ARG A 24 17.248 1.406 2.704 1.00 0.00 C ATOM 287 CD ARG A 24 18.282 2.520 2.656 1.00 0.00 C ATOM 288 NE ARG A 24 19.478 2.126 1.919 1.00 0.00 N ATOM 289 CZ ARG A 24 20.554 2.897 1.796 1.00 0.00 C ATOM 290 NH1 ARG A 24 20.579 4.096 2.360 1.00 0.00 N ATOM 291 NH2 ARG A 24 21.604 2.470 1.109 1.00 0.00 N ATOM 0 H ARG A 24 14.638 2.196 1.264 1.00 0.00 H new ATOM 0 HA ARG A 24 15.055 -0.035 2.982 1.00 0.00 H new ATOM 0 HB2 ARG A 24 15.755 2.903 3.032 1.00 0.00 H new ATOM 0 HB3 ARG A 24 16.075 1.890 4.426 1.00 0.00 H new ATOM 0 HG2 ARG A 24 17.647 0.562 3.267 1.00 0.00 H new ATOM 0 HG3 ARG A 24 17.048 1.050 1.693 1.00 0.00 H new ATOM 0 HD2 ARG A 24 17.843 3.402 2.189 1.00 0.00 H new ATOM 0 HD3 ARG A 24 18.559 2.801 3.672 1.00 0.00 H new ATOM 0 HE ARG A 24 19.489 1.208 1.474 1.00 0.00 H new ATOM 0 HH11 ARG A 24 19.772 4.428 2.889 1.00 0.00 H new ATOM 0 HH12 ARG A 24 21.405 4.687 2.265 1.00 0.00 H new ATOM 0 HH21 ARG A 24 21.588 1.548 0.673 1.00 0.00 H new ATOM 0 HH22 ARG A 24 22.428 3.063 1.016 1.00 0.00 H new ATOM 305 N GLN A 25 12.627 1.950 3.662 1.00 0.00 N ATOM 306 CA GLN A 25 11.497 2.208 4.544 1.00 0.00 C ATOM 307 C GLN A 25 10.277 1.425 4.077 1.00 0.00 C ATOM 308 O GLN A 25 9.328 1.999 3.544 1.00 0.00 O ATOM 309 CB GLN A 25 11.178 3.704 4.579 1.00 0.00 C ATOM 310 CG GLN A 25 11.835 4.439 5.736 1.00 0.00 C ATOM 311 CD GLN A 25 12.654 5.630 5.279 1.00 0.00 C ATOM 312 OE1 GLN A 25 12.691 5.954 4.092 1.00 0.00 O ATOM 313 NE2 GLN A 25 13.316 6.289 6.222 1.00 0.00 N ATOM 0 H GLN A 25 12.558 2.402 2.750 1.00 0.00 H new ATOM 0 HA GLN A 25 11.761 1.884 5.550 1.00 0.00 H new ATOM 0 HB2 GLN A 25 11.500 4.158 3.642 1.00 0.00 H new ATOM 0 HB3 GLN A 25 10.098 3.835 4.642 1.00 0.00 H new ATOM 0 HG2 GLN A 25 11.066 4.776 6.431 1.00 0.00 H new ATOM 0 HG3 GLN A 25 12.478 3.749 6.282 1.00 0.00 H new ATOM 0 HE21 GLN A 25 13.257 5.985 7.194 1.00 0.00 H new ATOM 0 HE22 GLN A 25 13.884 7.099 5.975 1.00 0.00 H new ATOM 322 N GLY A 26 10.326 0.109 4.272 1.00 0.00 N ATOM 323 CA GLY A 26 9.237 -0.761 3.862 1.00 0.00 C ATOM 324 C GLY A 26 7.891 -0.065 3.818 1.00 0.00 C ATOM 325 O GLY A 26 7.285 0.204 4.856 1.00 0.00 O ATOM 0 H GLY A 26 11.110 -0.374 4.712 1.00 0.00 H new ATOM 0 HA2 GLY A 26 9.459 -1.168 2.875 1.00 0.00 H new ATOM 0 HA3 GLY A 26 9.178 -1.605 4.549 1.00 0.00 H new ATOM 329 N ALA A 27 7.425 0.225 2.608 1.00 0.00 N ATOM 330 CA ALA A 27 6.151 0.887 2.402 1.00 0.00 C ATOM 331 C ALA A 27 4.969 -0.069 2.602 1.00 0.00 C ATOM 332 O ALA A 27 4.045 -0.094 1.790 1.00 0.00 O ATOM 333 CB ALA A 27 6.119 1.465 0.998 1.00 0.00 C ATOM 0 H ALA A 27 7.923 0.006 1.745 1.00 0.00 H new ATOM 0 HA ALA A 27 6.053 1.681 3.142 1.00 0.00 H new ATOM 0 HB1 ALA A 27 5.165 1.965 0.832 1.00 0.00 H new ATOM 0 HB2 ALA A 27 6.931 2.183 0.882 1.00 0.00 H new ATOM 0 HB3 ALA A 27 6.239 0.662 0.271 1.00 0.00 H new ATOM 339 N GLN A 28 5.002 -0.861 3.675 1.00 0.00 N ATOM 340 CA GLN A 28 3.931 -1.818 3.951 1.00 0.00 C ATOM 341 C GLN A 28 2.591 -1.133 4.177 1.00 0.00 C ATOM 342 O GLN A 28 2.311 -0.645 5.272 1.00 0.00 O ATOM 343 CB GLN A 28 4.255 -2.654 5.183 1.00 0.00 C ATOM 344 CG GLN A 28 5.724 -2.964 5.335 1.00 0.00 C ATOM 345 CD GLN A 28 6.401 -2.100 6.380 1.00 0.00 C ATOM 346 OE1 GLN A 28 5.871 -0.901 6.591 1.00 0.00 O flip ATOM 347 NE2 GLN A 28 7.390 -2.505 6.992 1.00 0.00 N flip ATOM 0 H GLN A 28 5.755 -0.859 4.363 1.00 0.00 H new ATOM 0 HA GLN A 28 3.857 -2.455 3.070 1.00 0.00 H new ATOM 0 HB2 GLN A 28 3.910 -2.125 6.071 1.00 0.00 H new ATOM 0 HB3 GLN A 28 3.698 -3.590 5.133 1.00 0.00 H new ATOM 0 HG2 GLN A 28 5.843 -4.013 5.605 1.00 0.00 H new ATOM 0 HG3 GLN A 28 6.222 -2.823 4.376 1.00 0.00 H new ATOM 0 HE21 GLN A 28 7.765 -3.434 6.798 1.00 0.00 H new ATOM 0 HE22 GLN A 28 7.834 -1.912 7.693 1.00 0.00 H new ATOM 356 N CYS A 29 1.761 -1.105 3.147 1.00 0.00 N ATOM 357 CA CYS A 29 0.447 -0.486 3.253 1.00 0.00 C ATOM 358 C CYS A 29 0.600 0.958 3.694 1.00 0.00 C ATOM 359 O CYS A 29 0.020 1.382 4.693 1.00 0.00 O ATOM 360 CB CYS A 29 -0.431 -1.242 4.258 1.00 0.00 C ATOM 361 SG CYS A 29 -0.884 -2.935 3.750 1.00 0.00 S ATOM 0 H CYS A 29 1.971 -1.502 2.231 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.035 -0.524 2.276 1.00 0.00 H new ATOM 0 HB2 CYS A 29 0.093 -1.291 5.213 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -1.344 -0.670 4.425 1.00 0.00 H new ATOM 366 N ALA A 30 1.395 1.704 2.945 1.00 0.00 N ATOM 367 CA ALA A 30 1.638 3.108 3.266 1.00 0.00 C ATOM 368 C ALA A 30 0.490 3.974 2.758 1.00 0.00 C ATOM 369 O ALA A 30 -0.673 3.623 2.957 1.00 0.00 O ATOM 370 CB ALA A 30 2.965 3.560 2.688 1.00 0.00 C ATOM 0 H ALA A 30 1.882 1.367 2.115 1.00 0.00 H new ATOM 0 HA ALA A 30 1.689 3.219 4.349 1.00 0.00 H new ATOM 0 HB1 ALA A 30 3.132 4.608 2.936 1.00 0.00 H new ATOM 0 HB2 ALA A 30 3.769 2.956 3.108 1.00 0.00 H new ATOM 0 HB3 ALA A 30 2.949 3.441 1.605 1.00 0.00 H new ATOM 376 N GLU A 31 0.797 5.088 2.071 1.00 0.00 N ATOM 377 CA GLU A 31 -0.260 5.937 1.520 1.00 0.00 C ATOM 378 C GLU A 31 -1.335 5.031 0.953 1.00 0.00 C ATOM 379 O GLU A 31 -2.528 5.330 0.987 1.00 0.00 O ATOM 380 CB GLU A 31 0.286 6.848 0.415 1.00 0.00 C ATOM 381 CG GLU A 31 -0.790 7.383 -0.516 1.00 0.00 C ATOM 382 CD GLU A 31 -0.366 8.652 -1.229 1.00 0.00 C ATOM 383 OE1 GLU A 31 0.629 8.605 -1.983 1.00 0.00 O ATOM 384 OE2 GLU A 31 -1.029 9.692 -1.035 1.00 0.00 O ATOM 0 H GLU A 31 1.747 5.412 1.890 1.00 0.00 H new ATOM 0 HA GLU A 31 -0.664 6.575 2.306 1.00 0.00 H new ATOM 0 HB2 GLU A 31 0.810 7.687 0.873 1.00 0.00 H new ATOM 0 HB3 GLU A 31 1.020 6.295 -0.171 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -1.038 6.621 -1.255 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -1.697 7.578 0.057 1.00 0.00 H new ATOM 391 N GLY A 32 -0.864 3.892 0.470 1.00 0.00 N ATOM 392 CA GLY A 32 -1.720 2.875 -0.074 1.00 0.00 C ATOM 393 C GLY A 32 -1.126 1.510 0.162 1.00 0.00 C ATOM 394 O GLY A 32 -0.741 1.185 1.284 1.00 0.00 O ATOM 0 H GLY A 32 0.128 3.656 0.449 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -2.706 2.935 0.387 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -1.858 3.039 -1.143 1.00 0.00 H new ATOM 398 N LEU A 33 -1.043 0.709 -0.883 1.00 0.00 N ATOM 399 CA LEU A 33 -0.477 -0.626 -0.750 1.00 0.00 C ATOM 400 C LEU A 33 1.042 -0.639 -1.022 1.00 0.00 C ATOM 401 O LEU A 33 1.657 0.408 -1.211 1.00 0.00 O ATOM 402 CB LEU A 33 -1.196 -1.589 -1.698 1.00 0.00 C ATOM 403 CG LEU A 33 -1.348 -3.030 -1.202 1.00 0.00 C ATOM 404 CD1 LEU A 33 -0.420 -3.947 -1.972 1.00 0.00 C ATOM 405 CD2 LEU A 33 -1.086 -3.133 0.297 1.00 0.00 C ATOM 0 H LEU A 33 -1.355 0.952 -1.823 1.00 0.00 H new ATOM 0 HA LEU A 33 -0.623 -0.950 0.280 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -2.189 -1.190 -1.905 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -0.656 -1.607 -2.645 1.00 0.00 H new ATOM 0 HG LEU A 33 -2.377 -3.342 -1.378 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -0.536 -4.969 -1.611 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -0.666 -3.907 -3.033 1.00 0.00 H new ATOM 0 HD13 LEU A 33 0.612 -3.626 -1.827 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -1.202 -4.169 0.616 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -0.071 -2.798 0.513 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -1.797 -2.506 0.835 1.00 0.00 H new ATOM 417 N CYS A 34 1.633 -1.843 -1.046 1.00 0.00 N ATOM 418 CA CYS A 34 3.070 -2.025 -1.306 1.00 0.00 C ATOM 419 C CYS A 34 3.280 -3.209 -2.237 1.00 0.00 C ATOM 420 O CYS A 34 2.329 -3.892 -2.611 1.00 0.00 O ATOM 421 CB CYS A 34 3.855 -2.219 0.013 1.00 0.00 C ATOM 422 SG CYS A 34 4.959 -3.686 0.117 1.00 0.00 S ATOM 0 H CYS A 34 1.130 -2.716 -0.886 1.00 0.00 H new ATOM 0 HA CYS A 34 3.452 -1.125 -1.787 1.00 0.00 H new ATOM 0 HB2 CYS A 34 4.459 -1.328 0.182 1.00 0.00 H new ATOM 0 HB3 CYS A 34 3.136 -2.277 0.830 1.00 0.00 H new ATOM 427 N CYS A 35 4.526 -3.453 -2.606 1.00 0.00 N ATOM 428 CA CYS A 35 4.834 -4.565 -3.485 1.00 0.00 C ATOM 429 C CYS A 35 6.180 -5.203 -3.146 1.00 0.00 C ATOM 430 O CYS A 35 6.365 -6.407 -3.317 1.00 0.00 O ATOM 431 CB CYS A 35 4.783 -4.105 -4.954 1.00 0.00 C ATOM 432 SG CYS A 35 6.182 -4.647 -5.999 1.00 0.00 S ATOM 0 H CYS A 35 5.333 -2.902 -2.313 1.00 0.00 H new ATOM 0 HA CYS A 35 4.078 -5.336 -3.335 1.00 0.00 H new ATOM 0 HB2 CYS A 35 3.857 -4.470 -5.399 1.00 0.00 H new ATOM 0 HB3 CYS A 35 4.738 -3.016 -4.974 1.00 0.00 H new ATOM 437 N ASP A 36 7.112 -4.393 -2.675 1.00 0.00 N ATOM 438 CA ASP A 36 8.437 -4.882 -2.322 1.00 0.00 C ATOM 439 C ASP A 36 8.422 -5.590 -0.975 1.00 0.00 C ATOM 440 O ASP A 36 7.377 -5.718 -0.330 1.00 0.00 O ATOM 441 CB ASP A 36 9.442 -3.730 -2.278 1.00 0.00 C ATOM 442 CG ASP A 36 10.852 -4.188 -2.594 1.00 0.00 C ATOM 443 OD1 ASP A 36 11.015 -5.005 -3.526 1.00 0.00 O ATOM 444 OD2 ASP A 36 11.790 -3.742 -1.903 1.00 0.00 O ATOM 0 H ASP A 36 6.977 -3.393 -2.527 1.00 0.00 H new ATOM 0 HA ASP A 36 8.738 -5.595 -3.090 1.00 0.00 H new ATOM 0 HB2 ASP A 36 9.143 -2.962 -2.991 1.00 0.00 H new ATOM 0 HB3 ASP A 36 9.424 -3.272 -1.289 1.00 0.00 H new ATOM 449 N GLN A 37 9.598 -6.036 -0.550 1.00 0.00 N ATOM 450 CA GLN A 37 9.744 -6.721 0.721 1.00 0.00 C ATOM 451 C GLN A 37 9.044 -5.959 1.841 1.00 0.00 C ATOM 452 O GLN A 37 8.777 -6.532 2.897 1.00 0.00 O ATOM 453 CB GLN A 37 11.224 -6.900 1.061 1.00 0.00 C ATOM 454 CG GLN A 37 11.900 -8.012 0.275 1.00 0.00 C ATOM 455 CD GLN A 37 13.217 -8.442 0.890 1.00 0.00 C ATOM 456 OE1 GLN A 37 13.245 -9.228 1.837 1.00 0.00 O ATOM 457 NE2 GLN A 37 14.317 -7.928 0.353 1.00 0.00 N ATOM 0 H GLN A 37 10.467 -5.933 -1.073 1.00 0.00 H new ATOM 0 HA GLN A 37 9.276 -7.701 0.628 1.00 0.00 H new ATOM 0 HB2 GLN A 37 11.747 -5.963 0.872 1.00 0.00 H new ATOM 0 HB3 GLN A 37 11.321 -7.109 2.126 1.00 0.00 H new ATOM 0 HG2 GLN A 37 11.231 -8.871 0.219 1.00 0.00 H new ATOM 0 HG3 GLN A 37 12.073 -7.676 -0.747 1.00 0.00 H new ATOM 0 HE21 GLN A 37 14.247 -7.280 -0.431 1.00 0.00 H new ATOM 0 HE22 GLN A 37 15.232 -8.181 0.725 1.00 0.00 H new ATOM 466 N CYS A 38 8.761 -4.666 1.611 1.00 0.00 N ATOM 467 CA CYS A 38 8.099 -3.830 2.614 1.00 0.00 C ATOM 468 C CYS A 38 7.274 -4.675 3.571 1.00 0.00 C ATOM 469 O CYS A 38 7.529 -4.678 4.773 1.00 0.00 O ATOM 470 CB CYS A 38 7.208 -2.752 1.962 1.00 0.00 C ATOM 471 SG CYS A 38 6.863 -2.973 0.182 1.00 0.00 S ATOM 0 H CYS A 38 8.981 -4.182 0.740 1.00 0.00 H new ATOM 0 HA CYS A 38 8.885 -3.326 3.176 1.00 0.00 H new ATOM 0 HB2 CYS A 38 6.258 -2.722 2.496 1.00 0.00 H new ATOM 0 HB3 CYS A 38 7.683 -1.781 2.103 1.00 0.00 H new ATOM 476 N ARG A 39 6.296 -5.387 3.014 1.00 0.00 N ATOM 477 CA ARG A 39 5.400 -6.253 3.787 1.00 0.00 C ATOM 478 C ARG A 39 4.052 -5.565 3.962 1.00 0.00 C ATOM 479 O ARG A 39 3.761 -4.593 3.264 1.00 0.00 O ATOM 480 CB ARG A 39 5.998 -6.622 5.149 1.00 0.00 C ATOM 481 CG ARG A 39 5.493 -7.948 5.696 1.00 0.00 C ATOM 482 CD ARG A 39 6.624 -8.782 6.274 1.00 0.00 C ATOM 483 NE ARG A 39 6.174 -10.115 6.667 1.00 0.00 N ATOM 484 CZ ARG A 39 6.878 -10.931 7.445 1.00 0.00 C ATOM 485 NH1 ARG A 39 8.061 -10.553 7.908 1.00 0.00 N ATOM 486 NH2 ARG A 39 6.398 -12.127 7.760 1.00 0.00 N ATOM 0 H ARG A 39 6.100 -5.381 2.013 1.00 0.00 H new ATOM 0 HA ARG A 39 5.265 -7.183 3.234 1.00 0.00 H new ATOM 0 HB2 ARG A 39 7.084 -6.665 5.060 1.00 0.00 H new ATOM 0 HB3 ARG A 39 5.767 -5.832 5.864 1.00 0.00 H new ATOM 0 HG2 ARG A 39 4.746 -7.763 6.468 1.00 0.00 H new ATOM 0 HG3 ARG A 39 4.999 -8.506 4.901 1.00 0.00 H new ATOM 0 HD2 ARG A 39 7.422 -8.871 5.537 1.00 0.00 H new ATOM 0 HD3 ARG A 39 7.045 -8.271 7.140 1.00 0.00 H new ATOM 0 HE ARG A 39 5.269 -10.438 6.325 1.00 0.00 H new ATOM 0 HH11 ARG A 39 8.433 -9.634 7.667 1.00 0.00 H new ATOM 0 HH12 ARG A 39 8.599 -11.181 8.505 1.00 0.00 H new ATOM 0 HH21 ARG A 39 5.488 -12.421 7.405 1.00 0.00 H new ATOM 0 HH22 ARG A 39 6.939 -12.753 8.357 1.00 0.00 H new ATOM 500 N PHE A 40 3.213 -6.066 4.868 1.00 0.00 N ATOM 501 CA PHE A 40 1.896 -5.467 5.066 1.00 0.00 C ATOM 502 C PHE A 40 1.313 -5.779 6.438 1.00 0.00 C ATOM 503 O PHE A 40 1.862 -6.577 7.199 1.00 0.00 O ATOM 504 CB PHE A 40 0.965 -5.937 3.953 1.00 0.00 C ATOM 505 CG PHE A 40 1.641 -5.892 2.620 1.00 0.00 C ATOM 506 CD1 PHE A 40 2.397 -6.967 2.180 1.00 0.00 C ATOM 507 CD2 PHE A 40 1.565 -4.761 1.826 1.00 0.00 C ATOM 508 CE1 PHE A 40 3.059 -6.915 0.979 1.00 0.00 C ATOM 509 CE2 PHE A 40 2.220 -4.710 0.622 1.00 0.00 C ATOM 510 CZ PHE A 40 2.969 -5.787 0.199 1.00 0.00 C ATOM 0 H PHE A 40 3.416 -6.868 5.465 1.00 0.00 H new ATOM 0 HA PHE A 40 2.003 -4.383 5.024 1.00 0.00 H new ATOM 0 HB2 PHE A 40 0.633 -6.954 4.160 1.00 0.00 H new ATOM 0 HB3 PHE A 40 0.074 -5.309 3.932 1.00 0.00 H new ATOM 0 HD1 PHE A 40 2.466 -7.856 2.789 1.00 0.00 H new ATOM 0 HD2 PHE A 40 0.985 -3.912 2.157 1.00 0.00 H new ATOM 0 HE1 PHE A 40 3.648 -7.757 0.648 1.00 0.00 H new ATOM 0 HE2 PHE A 40 2.149 -3.826 0.005 1.00 0.00 H new ATOM 0 HZ PHE A 40 3.487 -5.744 -0.748 1.00 0.00 H new ATOM 520 N MET A 41 0.207 -5.110 6.754 1.00 0.00 N ATOM 521 CA MET A 41 -0.454 -5.266 8.037 1.00 0.00 C ATOM 522 C MET A 41 -1.353 -6.498 8.096 1.00 0.00 C ATOM 523 O MET A 41 -1.186 -7.348 8.971 1.00 0.00 O ATOM 524 CB MET A 41 -1.271 -4.014 8.355 1.00 0.00 C ATOM 525 CG MET A 41 -0.659 -3.160 9.455 1.00 0.00 C ATOM 526 SD MET A 41 -0.817 -3.912 11.087 1.00 0.00 S ATOM 527 CE MET A 41 -2.470 -3.396 11.541 1.00 0.00 C ATOM 0 H MET A 41 -0.251 -4.448 6.127 1.00 0.00 H new ATOM 0 HA MET A 41 0.328 -5.406 8.783 1.00 0.00 H new ATOM 0 HB2 MET A 41 -1.370 -3.413 7.451 1.00 0.00 H new ATOM 0 HB3 MET A 41 -2.277 -4.311 8.652 1.00 0.00 H new ATOM 0 HG2 MET A 41 0.396 -2.994 9.236 1.00 0.00 H new ATOM 0 HG3 MET A 41 -1.141 -2.182 9.461 1.00 0.00 H new ATOM 0 HE1 MET A 41 -2.714 -3.785 12.530 1.00 0.00 H new ATOM 0 HE2 MET A 41 -2.520 -2.307 11.557 1.00 0.00 H new ATOM 0 HE3 MET A 41 -3.184 -3.781 10.813 1.00 0.00 H new ATOM 537 N LYS A 42 -2.324 -6.584 7.188 1.00 0.00 N ATOM 538 CA LYS A 42 -3.251 -7.708 7.182 1.00 0.00 C ATOM 539 C LYS A 42 -4.196 -7.601 8.374 1.00 0.00 C ATOM 540 O LYS A 42 -3.857 -7.993 9.490 1.00 0.00 O ATOM 541 CB LYS A 42 -2.482 -9.041 7.194 1.00 0.00 C ATOM 542 CG LYS A 42 -3.129 -10.149 8.019 1.00 0.00 C ATOM 543 CD LYS A 42 -4.566 -10.410 7.595 1.00 0.00 C ATOM 544 CE LYS A 42 -5.376 -11.028 8.724 1.00 0.00 C ATOM 545 NZ LYS A 42 -5.294 -12.515 8.718 1.00 0.00 N ATOM 0 H LYS A 42 -2.486 -5.894 6.454 1.00 0.00 H new ATOM 0 HA LYS A 42 -3.845 -7.680 6.269 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -2.372 -9.390 6.167 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -1.478 -8.861 7.578 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -2.548 -11.065 7.914 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -3.106 -9.876 9.074 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -5.030 -9.474 7.283 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -4.577 -11.075 6.732 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -5.015 -10.649 9.680 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -6.418 -10.722 8.633 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -5.860 -12.897 9.503 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -5.662 -12.879 7.816 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -4.303 -12.808 8.831 1.00 0.00 H new ATOM 559 N GLU A 43 -5.380 -7.055 8.120 1.00 0.00 N ATOM 560 CA GLU A 43 -6.389 -6.876 9.157 1.00 0.00 C ATOM 561 C GLU A 43 -7.339 -5.744 8.797 1.00 0.00 C ATOM 562 O GLU A 43 -8.445 -5.653 9.329 1.00 0.00 O ATOM 563 CB GLU A 43 -5.734 -6.593 10.510 1.00 0.00 C ATOM 564 CG GLU A 43 -6.690 -6.013 11.540 1.00 0.00 C ATOM 565 CD GLU A 43 -7.622 -7.057 12.122 1.00 0.00 C ATOM 566 OE1 GLU A 43 -7.420 -8.257 11.839 1.00 0.00 O ATOM 567 OE2 GLU A 43 -8.555 -6.676 12.860 1.00 0.00 O ATOM 0 H GLU A 43 -5.666 -6.727 7.198 1.00 0.00 H new ATOM 0 HA GLU A 43 -6.959 -7.803 9.230 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -5.311 -7.519 10.900 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -4.905 -5.900 10.365 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -6.116 -5.554 12.345 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -7.280 -5.222 11.078 1.00 0.00 H new ATOM 574 N GLY A 44 -6.898 -4.882 7.895 1.00 0.00 N ATOM 575 CA GLY A 44 -7.713 -3.768 7.479 1.00 0.00 C ATOM 576 C GLY A 44 -7.000 -2.466 7.625 1.00 0.00 C ATOM 577 O GLY A 44 -7.608 -1.442 7.937 1.00 0.00 O ATOM 0 H GLY A 44 -5.985 -4.937 7.443 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -8.009 -3.904 6.439 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -8.628 -3.748 8.071 1.00 0.00 H new ATOM 581 N THR A 45 -5.707 -2.495 7.392 1.00 0.00 N ATOM 582 CA THR A 45 -4.924 -1.288 7.496 1.00 0.00 C ATOM 583 C THR A 45 -5.277 -0.330 6.365 1.00 0.00 C ATOM 584 O THR A 45 -6.237 0.434 6.468 1.00 0.00 O ATOM 585 CB THR A 45 -3.446 -1.629 7.500 1.00 0.00 C ATOM 586 OG1 THR A 45 -3.095 -2.241 8.726 1.00 0.00 O ATOM 587 CG2 THR A 45 -2.571 -0.423 7.307 1.00 0.00 C ATOM 0 H THR A 45 -5.182 -3.330 7.133 1.00 0.00 H new ATOM 0 HA THR A 45 -5.155 -0.787 8.436 1.00 0.00 H new ATOM 0 HB THR A 45 -3.282 -2.307 6.662 1.00 0.00 H new ATOM 0 HG1 THR A 45 -3.132 -1.577 9.446 1.00 0.00 H new ATOM 0 HG21 THR A 45 -1.524 -0.727 7.319 1.00 0.00 H new ATOM 0 HG22 THR A 45 -2.802 0.045 6.350 1.00 0.00 H new ATOM 0 HG23 THR A 45 -2.751 0.289 8.112 1.00 0.00 H new ATOM 595 N ILE A 46 -4.514 -0.379 5.289 1.00 0.00 N ATOM 596 CA ILE A 46 -4.767 0.479 4.142 1.00 0.00 C ATOM 597 C ILE A 46 -4.193 -0.138 2.864 1.00 0.00 C ATOM 598 O ILE A 46 -2.989 -0.078 2.611 1.00 0.00 O ATOM 599 CB ILE A 46 -4.221 1.914 4.392 1.00 0.00 C ATOM 600 CG1 ILE A 46 -5.389 2.901 4.469 1.00 0.00 C ATOM 601 CG2 ILE A 46 -3.215 2.358 3.333 1.00 0.00 C ATOM 602 CD1 ILE A 46 -5.687 3.376 5.874 1.00 0.00 C ATOM 0 H ILE A 46 -3.714 -1.003 5.183 1.00 0.00 H new ATOM 0 HA ILE A 46 -5.845 0.563 4.005 1.00 0.00 H new ATOM 0 HB ILE A 46 -3.684 1.899 5.341 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -5.167 3.764 3.842 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -6.281 2.429 4.057 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -2.869 3.366 3.560 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -2.365 1.675 3.329 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -3.691 2.350 2.353 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -6.525 4.072 5.853 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -5.941 2.521 6.501 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -4.810 3.877 6.282 1.00 0.00 H new ATOM 614 N CYS A 47 -5.073 -0.740 2.069 1.00 0.00 N ATOM 615 CA CYS A 47 -4.679 -1.381 0.820 1.00 0.00 C ATOM 616 C CYS A 47 -4.912 -0.468 -0.374 1.00 0.00 C ATOM 617 O CYS A 47 -4.871 -0.920 -1.518 1.00 0.00 O ATOM 618 CB CYS A 47 -5.447 -2.675 0.624 1.00 0.00 C ATOM 619 SG CYS A 47 -4.558 -3.874 -0.399 1.00 0.00 S ATOM 0 H CYS A 47 -6.071 -0.797 2.271 1.00 0.00 H new ATOM 0 HA CYS A 47 -3.612 -1.596 0.886 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -5.655 -3.119 1.597 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -6.409 -2.454 0.162 1.00 0.00 H new ATOM 624 N ARG A 48 -5.169 0.809 -0.094 1.00 0.00 N ATOM 625 CA ARG A 48 -5.423 1.801 -1.145 1.00 0.00 C ATOM 626 C ARG A 48 -4.841 1.375 -2.487 1.00 0.00 C ATOM 627 O ARG A 48 -3.624 1.348 -2.670 1.00 0.00 O ATOM 628 CB ARG A 48 -4.866 3.168 -0.752 1.00 0.00 C ATOM 629 CG ARG A 48 -5.096 3.527 0.708 1.00 0.00 C ATOM 630 CD ARG A 48 -5.403 5.008 0.881 1.00 0.00 C ATOM 631 NE ARG A 48 -4.750 5.829 -0.135 1.00 0.00 N ATOM 632 CZ ARG A 48 -4.957 7.136 -0.271 1.00 0.00 C ATOM 633 NH1 ARG A 48 -5.794 7.765 0.543 1.00 0.00 N ATOM 634 NH2 ARG A 48 -4.327 7.814 -1.220 1.00 0.00 N ATOM 0 H ARG A 48 -5.207 1.184 0.854 1.00 0.00 H new ATOM 0 HA ARG A 48 -6.505 1.872 -1.254 1.00 0.00 H new ATOM 0 HB2 ARG A 48 -3.796 3.187 -0.957 1.00 0.00 H new ATOM 0 HB3 ARG A 48 -5.324 3.931 -1.381 1.00 0.00 H new ATOM 0 HG2 ARG A 48 -5.922 2.935 1.103 1.00 0.00 H new ATOM 0 HG3 ARG A 48 -4.212 3.268 1.290 1.00 0.00 H new ATOM 0 HD2 ARG A 48 -6.481 5.162 0.832 1.00 0.00 H new ATOM 0 HD3 ARG A 48 -5.079 5.331 1.870 1.00 0.00 H new ATOM 0 HE ARG A 48 -4.099 5.375 -0.776 1.00 0.00 H new ATOM 0 HH11 ARG A 48 -6.280 7.247 1.275 1.00 0.00 H new ATOM 0 HH12 ARG A 48 -5.952 8.767 0.437 1.00 0.00 H new ATOM 0 HH21 ARG A 48 -3.682 7.334 -1.848 1.00 0.00 H new ATOM 0 HH22 ARG A 48 -4.487 8.816 -1.323 1.00 0.00 H new ATOM 648 N ARG A 49 -5.725 1.034 -3.421 1.00 0.00 N ATOM 649 CA ARG A 49 -5.304 0.599 -4.749 1.00 0.00 C ATOM 650 C ARG A 49 -6.010 1.392 -5.845 1.00 0.00 C ATOM 651 O ARG A 49 -5.737 1.204 -7.030 1.00 0.00 O ATOM 652 CB ARG A 49 -5.583 -0.894 -4.928 1.00 0.00 C ATOM 653 CG ARG A 49 -6.900 -1.344 -4.316 1.00 0.00 C ATOM 654 CD ARG A 49 -7.669 -2.255 -5.258 1.00 0.00 C ATOM 655 NE ARG A 49 -6.855 -3.375 -5.722 1.00 0.00 N ATOM 656 CZ ARG A 49 -7.359 -4.468 -6.285 1.00 0.00 C ATOM 657 NH1 ARG A 49 -8.669 -4.585 -6.454 1.00 0.00 N ATOM 658 NH2 ARG A 49 -6.554 -5.445 -6.679 1.00 0.00 N ATOM 0 H ARG A 49 -6.735 1.051 -3.283 1.00 0.00 H new ATOM 0 HA ARG A 49 -4.233 0.781 -4.835 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -5.587 -1.129 -5.992 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -4.770 -1.464 -4.479 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -6.707 -1.867 -3.379 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -7.507 -0.472 -4.075 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -8.555 -2.637 -4.750 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -8.016 -1.679 -6.116 1.00 0.00 H new ATOM 0 HE ARG A 49 -5.843 -3.315 -5.608 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -9.291 -3.835 -6.152 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -9.054 -5.425 -6.886 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -5.546 -5.358 -6.550 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -6.943 -6.283 -7.111 1.00 0.00 H new ATOM 672 N ALA A 50 -6.915 2.280 -5.447 1.00 0.00 N ATOM 673 CA ALA A 50 -7.650 3.096 -6.406 1.00 0.00 C ATOM 674 C ALA A 50 -6.809 4.278 -6.872 1.00 0.00 C ATOM 675 O ALA A 50 -5.787 4.599 -6.267 1.00 0.00 O ATOM 676 CB ALA A 50 -8.959 3.579 -5.800 1.00 0.00 C ATOM 0 H ALA A 50 -7.156 2.452 -4.471 1.00 0.00 H new ATOM 0 HA ALA A 50 -7.876 2.478 -7.275 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -9.495 4.187 -6.529 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -9.571 2.720 -5.523 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -8.750 4.177 -4.913 1.00 0.00 H new ATOM 682 N ARG A 51 -7.243 4.922 -7.950 1.00 0.00 N ATOM 683 CA ARG A 51 -6.525 6.068 -8.495 1.00 0.00 C ATOM 684 C ARG A 51 -7.429 7.298 -8.555 1.00 0.00 C ATOM 685 O ARG A 51 -7.561 8.026 -7.572 1.00 0.00 O ATOM 686 CB ARG A 51 -5.983 5.741 -9.888 1.00 0.00 C ATOM 687 CG ARG A 51 -6.796 4.688 -10.624 1.00 0.00 C ATOM 688 CD ARG A 51 -6.292 4.487 -12.044 1.00 0.00 C ATOM 689 NE ARG A 51 -7.274 4.912 -13.038 1.00 0.00 N ATOM 690 CZ ARG A 51 -7.373 6.157 -13.490 1.00 0.00 C ATOM 691 NH1 ARG A 51 -6.553 7.096 -13.039 1.00 0.00 N ATOM 692 NH2 ARG A 51 -8.293 6.465 -14.394 1.00 0.00 N ATOM 0 H ARG A 51 -8.088 4.670 -8.463 1.00 0.00 H new ATOM 0 HA ARG A 51 -5.687 6.291 -7.834 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -5.961 6.653 -10.484 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -4.953 5.395 -9.796 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -6.746 3.744 -10.082 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -7.844 4.987 -10.648 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -5.368 5.048 -12.184 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -6.052 3.435 -12.198 1.00 0.00 H new ATOM 0 HE ARG A 51 -7.920 4.214 -13.406 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -5.844 6.863 -12.343 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -6.631 8.051 -13.388 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -8.926 5.745 -14.743 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -8.368 7.422 -14.740 1.00 0.00 H new ATOM 706 N GLY A 52 -8.050 7.520 -9.712 1.00 0.00 N ATOM 707 CA GLY A 52 -8.935 8.661 -9.876 1.00 0.00 C ATOM 708 C GLY A 52 -8.482 9.871 -9.083 1.00 0.00 C ATOM 709 O GLY A 52 -7.566 10.584 -9.493 1.00 0.00 O ATOM 0 H GLY A 52 -7.956 6.930 -10.538 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -8.990 8.924 -10.932 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -9.942 8.383 -9.564 1.00 0.00 H new ATOM 713 N ASP A 53 -9.124 10.101 -7.942 1.00 0.00 N ATOM 714 CA ASP A 53 -8.784 11.231 -7.087 1.00 0.00 C ATOM 715 C ASP A 53 -9.029 10.893 -5.620 1.00 0.00 C ATOM 716 O ASP A 53 -9.109 11.782 -4.773 1.00 0.00 O ATOM 717 CB ASP A 53 -9.603 12.461 -7.481 1.00 0.00 C ATOM 718 CG ASP A 53 -8.761 13.721 -7.541 1.00 0.00 C ATOM 719 OD1 ASP A 53 -7.627 13.653 -8.059 1.00 0.00 O ATOM 720 OD2 ASP A 53 -9.236 14.775 -7.068 1.00 0.00 O ATOM 0 H ASP A 53 -9.883 9.519 -7.589 1.00 0.00 H new ATOM 0 HA ASP A 53 -7.725 11.451 -7.221 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -10.066 12.290 -8.453 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -10.411 12.601 -6.763 1.00 0.00 H new ATOM 725 N ASP A 54 -9.148 9.602 -5.328 1.00 0.00 N ATOM 726 CA ASP A 54 -9.387 9.147 -3.963 1.00 0.00 C ATOM 727 C ASP A 54 -8.347 8.114 -3.541 1.00 0.00 C ATOM 728 O ASP A 54 -7.549 8.356 -2.635 1.00 0.00 O ATOM 729 CB ASP A 54 -10.788 8.549 -3.844 1.00 0.00 C ATOM 730 CG ASP A 54 -11.860 9.612 -3.707 1.00 0.00 C ATOM 731 OD1 ASP A 54 -11.609 10.623 -3.018 1.00 0.00 O ATOM 732 OD2 ASP A 54 -12.951 9.434 -4.289 1.00 0.00 O ATOM 0 H ASP A 54 -9.083 8.853 -6.017 1.00 0.00 H new ATOM 0 HA ASP A 54 -9.306 10.009 -3.301 1.00 0.00 H new ATOM 0 HB2 ASP A 54 -10.995 7.939 -4.723 1.00 0.00 H new ATOM 0 HB3 ASP A 54 -10.825 7.886 -2.980 1.00 0.00 H new ATOM 737 N LEU A 55 -8.365 6.960 -4.201 1.00 0.00 N ATOM 738 CA LEU A 55 -7.425 5.889 -3.893 1.00 0.00 C ATOM 739 C LEU A 55 -7.541 5.467 -2.433 1.00 0.00 C ATOM 740 O LEU A 55 -6.907 6.054 -1.556 1.00 0.00 O ATOM 741 CB LEU A 55 -5.993 6.337 -4.192 1.00 0.00 C ATOM 742 CG LEU A 55 -5.823 7.145 -5.479 1.00 0.00 C ATOM 743 CD1 LEU A 55 -6.164 8.607 -5.239 1.00 0.00 C ATOM 744 CD2 LEU A 55 -4.405 7.008 -6.009 1.00 0.00 C ATOM 0 H LEU A 55 -9.020 6.743 -4.952 1.00 0.00 H new ATOM 0 HA LEU A 55 -7.670 5.033 -4.522 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -5.634 6.936 -3.355 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -5.357 5.454 -4.249 1.00 0.00 H new ATOM 0 HG LEU A 55 -6.510 6.750 -6.228 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -6.037 9.167 -6.166 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -7.198 8.689 -4.904 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -5.501 9.015 -4.475 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -4.301 7.589 -6.925 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -3.701 7.377 -5.263 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -4.195 5.959 -6.219 1.00 0.00 H new ATOM 756 N ASP A 56 -8.353 4.446 -2.176 1.00 0.00 N ATOM 757 CA ASP A 56 -8.545 3.952 -0.820 1.00 0.00 C ATOM 758 C ASP A 56 -8.698 2.435 -0.809 1.00 0.00 C ATOM 759 O ASP A 56 -8.834 1.808 -1.861 1.00 0.00 O ATOM 760 CB ASP A 56 -9.772 4.606 -0.184 1.00 0.00 C ATOM 761 CG ASP A 56 -9.479 5.999 0.338 1.00 0.00 C ATOM 762 OD1 ASP A 56 -8.458 6.168 1.037 1.00 0.00 O ATOM 763 OD2 ASP A 56 -10.270 6.921 0.047 1.00 0.00 O ATOM 0 H ASP A 56 -8.886 3.947 -2.888 1.00 0.00 H new ATOM 0 HA ASP A 56 -7.661 4.213 -0.238 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -10.575 4.658 -0.919 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -10.130 3.982 0.635 1.00 0.00 H new ATOM 768 N ASP A 57 -8.672 1.857 0.388 1.00 0.00 N ATOM 769 CA ASP A 57 -8.807 0.414 0.552 1.00 0.00 C ATOM 770 C ASP A 57 -8.171 -0.045 1.862 1.00 0.00 C ATOM 771 O ASP A 57 -7.280 0.618 2.395 1.00 0.00 O ATOM 772 CB ASP A 57 -8.169 -0.326 -0.624 1.00 0.00 C ATOM 773 CG ASP A 57 -9.198 -0.846 -1.609 1.00 0.00 C ATOM 774 OD1 ASP A 57 -9.937 -1.788 -1.254 1.00 0.00 O ATOM 775 OD2 ASP A 57 -9.265 -0.312 -2.736 1.00 0.00 O ATOM 0 H ASP A 57 -8.558 2.369 1.263 1.00 0.00 H new ATOM 0 HA ASP A 57 -9.871 0.179 0.579 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -7.482 0.344 -1.141 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -7.578 -1.160 -0.247 1.00 0.00 H new ATOM 780 N TYR A 58 -8.631 -1.184 2.372 1.00 0.00 N ATOM 781 CA TYR A 58 -8.108 -1.737 3.619 1.00 0.00 C ATOM 782 C TYR A 58 -7.191 -2.925 3.354 1.00 0.00 C ATOM 783 O TYR A 58 -7.408 -3.698 2.422 1.00 0.00 O ATOM 784 CB TYR A 58 -9.250 -2.133 4.551 1.00 0.00 C ATOM 785 CG TYR A 58 -9.812 -0.959 5.315 1.00 0.00 C ATOM 786 CD1 TYR A 58 -10.067 0.244 4.673 1.00 0.00 C ATOM 787 CD2 TYR A 58 -10.077 -1.049 6.675 1.00 0.00 C ATOM 788 CE1 TYR A 58 -10.572 1.328 5.363 1.00 0.00 C ATOM 789 CE2 TYR A 58 -10.582 0.031 7.373 1.00 0.00 C ATOM 790 CZ TYR A 58 -10.829 1.217 6.713 1.00 0.00 C ATOM 791 OH TYR A 58 -11.331 2.294 7.406 1.00 0.00 O ATOM 0 H TYR A 58 -9.366 -1.744 1.940 1.00 0.00 H new ATOM 0 HA TYR A 58 -7.517 -0.963 4.108 1.00 0.00 H new ATOM 0 HB2 TYR A 58 -10.046 -2.596 3.968 1.00 0.00 H new ATOM 0 HB3 TYR A 58 -8.894 -2.884 5.257 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -9.867 0.334 3.615 1.00 0.00 H new ATOM 0 HD2 TYR A 58 -9.886 -1.976 7.194 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -10.765 2.258 4.848 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -10.783 -0.053 8.431 1.00 0.00 H new ATOM 0 HH TYR A 58 -11.456 2.048 8.346 1.00 0.00 H new ATOM 801 N CYS A 59 -6.144 -3.034 4.168 1.00 0.00 N ATOM 802 CA CYS A 59 -5.149 -4.089 4.015 1.00 0.00 C ATOM 803 C CYS A 59 -5.497 -5.376 4.773 1.00 0.00 C ATOM 804 O CYS A 59 -5.230 -5.504 5.968 1.00 0.00 O ATOM 805 CB CYS A 59 -3.789 -3.560 4.468 1.00 0.00 C ATOM 806 SG CYS A 59 -2.816 -2.764 3.144 1.00 0.00 S ATOM 0 H CYS A 59 -5.963 -2.399 4.945 1.00 0.00 H new ATOM 0 HA CYS A 59 -5.126 -4.361 2.960 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -3.941 -2.842 5.273 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -3.210 -4.386 4.882 1.00 0.00 H new ATOM 811 N ASN A 60 -6.059 -6.339 4.042 1.00 0.00 N ATOM 812 CA ASN A 60 -6.414 -7.651 4.587 1.00 0.00 C ATOM 813 C ASN A 60 -5.670 -8.729 3.806 1.00 0.00 C ATOM 814 O ASN A 60 -5.753 -8.778 2.579 1.00 0.00 O ATOM 815 CB ASN A 60 -7.922 -7.897 4.496 1.00 0.00 C ATOM 816 CG ASN A 60 -8.691 -7.228 5.614 1.00 0.00 C ATOM 817 OD1 ASN A 60 -8.425 -5.949 5.831 1.00 0.00 O flip ATOM 818 ND2 ASN A 60 -9.518 -7.855 6.276 1.00 0.00 N flip ATOM 0 H ASN A 60 -6.282 -6.232 3.052 1.00 0.00 H new ATOM 0 HA ASN A 60 -6.130 -7.683 5.639 1.00 0.00 H new ATOM 0 HB2 ASN A 60 -8.289 -7.529 3.538 1.00 0.00 H new ATOM 0 HB3 ASN A 60 -8.113 -8.970 4.520 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -9.692 -8.840 6.075 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -10.030 -7.390 7.026 1.00 0.00 H new ATOM 825 N GLY A 61 -4.909 -9.567 4.504 1.00 0.00 N ATOM 826 CA GLY A 61 -4.137 -10.587 3.815 1.00 0.00 C ATOM 827 C GLY A 61 -3.377 -9.968 2.662 1.00 0.00 C ATOM 828 O GLY A 61 -3.078 -10.622 1.665 1.00 0.00 O ATOM 0 H GLY A 61 -4.813 -9.560 5.519 1.00 0.00 H new ATOM 0 HA2 GLY A 61 -3.441 -11.059 4.509 1.00 0.00 H new ATOM 0 HA3 GLY A 61 -4.800 -11.370 3.446 1.00 0.00 H new ATOM 832 N ILE A 62 -3.118 -8.672 2.813 1.00 0.00 N ATOM 833 CA ILE A 62 -2.439 -7.851 1.812 1.00 0.00 C ATOM 834 C ILE A 62 -0.986 -8.235 1.545 1.00 0.00 C ATOM 835 O ILE A 62 -0.069 -7.713 2.172 1.00 0.00 O ATOM 836 CB ILE A 62 -2.473 -6.368 2.221 1.00 0.00 C ATOM 837 CG1 ILE A 62 -2.357 -6.176 3.745 1.00 0.00 C ATOM 838 CG2 ILE A 62 -3.760 -5.742 1.734 1.00 0.00 C ATOM 839 CD1 ILE A 62 -1.620 -7.269 4.495 1.00 0.00 C ATOM 0 H ILE A 62 -3.379 -8.152 3.651 1.00 0.00 H new ATOM 0 HA ILE A 62 -2.992 -8.030 0.890 1.00 0.00 H new ATOM 0 HB ILE A 62 -1.612 -5.882 1.762 1.00 0.00 H new ATOM 0 HG12 ILE A 62 -1.853 -5.228 3.935 1.00 0.00 H new ATOM 0 HG13 ILE A 62 -3.362 -6.092 4.159 1.00 0.00 H new ATOM 0 HG21 ILE A 62 -3.786 -4.691 2.023 1.00 0.00 H new ATOM 0 HG22 ILE A 62 -3.815 -5.821 0.648 1.00 0.00 H new ATOM 0 HG23 ILE A 62 -4.609 -6.262 2.179 1.00 0.00 H new ATOM 0 HD11 ILE A 62 -1.599 -7.030 5.558 1.00 0.00 H new ATOM 0 HD12 ILE A 62 -2.131 -8.220 4.347 1.00 0.00 H new ATOM 0 HD13 ILE A 62 -0.599 -7.343 4.120 1.00 0.00 H new ATOM 851 N SER A 63 -0.769 -9.099 0.572 1.00 0.00 N ATOM 852 CA SER A 63 0.583 -9.479 0.210 1.00 0.00 C ATOM 853 C SER A 63 0.999 -8.737 -1.049 1.00 0.00 C ATOM 854 O SER A 63 1.207 -9.335 -2.105 1.00 0.00 O ATOM 855 CB SER A 63 0.680 -10.978 0.013 1.00 0.00 C ATOM 856 OG SER A 63 0.201 -11.366 -1.263 1.00 0.00 O ATOM 0 H SER A 63 -1.503 -9.547 0.023 1.00 0.00 H new ATOM 0 HA SER A 63 1.261 -9.206 1.019 1.00 0.00 H new ATOM 0 HB2 SER A 63 1.717 -11.294 0.125 1.00 0.00 H new ATOM 0 HB3 SER A 63 0.106 -11.486 0.788 1.00 0.00 H new ATOM 0 HG SER A 63 0.774 -10.981 -1.958 1.00 0.00 H new ATOM 862 N ALA A 64 1.083 -7.421 -0.923 1.00 0.00 N ATOM 863 CA ALA A 64 1.435 -6.551 -2.032 1.00 0.00 C ATOM 864 C ALA A 64 0.285 -6.450 -3.026 1.00 0.00 C ATOM 865 O ALA A 64 0.434 -5.901 -4.118 1.00 0.00 O ATOM 866 CB ALA A 64 2.710 -7.005 -2.718 1.00 0.00 C ATOM 0 H ALA A 64 0.909 -6.927 -0.048 1.00 0.00 H new ATOM 0 HA ALA A 64 1.622 -5.558 -1.624 1.00 0.00 H new ATOM 0 HB1 ALA A 64 2.940 -6.329 -3.542 1.00 0.00 H new ATOM 0 HB2 ALA A 64 3.531 -6.997 -2.002 1.00 0.00 H new ATOM 0 HB3 ALA A 64 2.575 -8.015 -3.104 1.00 0.00 H new ATOM 872 N GLY A 65 -0.871 -6.963 -2.620 1.00 0.00 N ATOM 873 CA GLY A 65 -2.055 -6.909 -3.453 1.00 0.00 C ATOM 874 C GLY A 65 -3.200 -6.259 -2.708 1.00 0.00 C ATOM 875 O GLY A 65 -3.074 -5.125 -2.263 1.00 0.00 O ATOM 0 H GLY A 65 -1.008 -7.420 -1.718 1.00 0.00 H new ATOM 0 HA2 GLY A 65 -1.841 -6.348 -4.363 1.00 0.00 H new ATOM 0 HA3 GLY A 65 -2.338 -7.916 -3.758 1.00 0.00 H new ATOM 879 N CYS A 66 -4.299 -6.991 -2.548 1.00 0.00 N ATOM 880 CA CYS A 66 -5.469 -6.497 -1.818 1.00 0.00 C ATOM 881 C CYS A 66 -6.482 -7.613 -1.595 1.00 0.00 C ATOM 882 O CYS A 66 -6.633 -8.508 -2.426 1.00 0.00 O ATOM 883 CB CYS A 66 -6.141 -5.319 -2.541 1.00 0.00 C ATOM 884 SG CYS A 66 -5.374 -3.691 -2.246 1.00 0.00 S ATOM 0 H CYS A 66 -4.406 -7.936 -2.916 1.00 0.00 H new ATOM 0 HA CYS A 66 -5.112 -6.141 -0.852 1.00 0.00 H new ATOM 0 HB2 CYS A 66 -6.133 -5.518 -3.613 1.00 0.00 H new ATOM 0 HB3 CYS A 66 -7.186 -5.272 -2.233 1.00 0.00 H new ATOM 889 N PRO A 67 -7.191 -7.566 -0.456 1.00 0.00 N ATOM 890 CA PRO A 67 -8.203 -8.563 -0.095 1.00 0.00 C ATOM 891 C PRO A 67 -9.213 -8.799 -1.215 1.00 0.00 C ATOM 892 O PRO A 67 -8.953 -8.487 -2.377 1.00 0.00 O ATOM 893 CB PRO A 67 -8.901 -7.952 1.132 1.00 0.00 C ATOM 894 CG PRO A 67 -8.424 -6.536 1.200 1.00 0.00 C ATOM 895 CD PRO A 67 -7.062 -6.534 0.577 1.00 0.00 C ATOM 0 HA PRO A 67 -7.754 -9.537 0.098 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -9.985 -7.996 1.029 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -8.645 -8.496 2.041 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -9.100 -5.870 0.664 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -8.383 -6.186 2.232 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -6.810 -5.562 0.152 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -6.283 -6.777 1.300 1.00 0.00 H new ATOM 903 N ARG A 68 -10.367 -9.352 -0.856 1.00 0.00 N ATOM 904 CA ARG A 68 -11.416 -9.630 -1.832 1.00 0.00 C ATOM 905 C ARG A 68 -12.731 -8.975 -1.423 1.00 0.00 C ATOM 906 O ARG A 68 -13.801 -9.567 -1.565 1.00 0.00 O ATOM 907 CB ARG A 68 -11.609 -11.140 -1.986 1.00 0.00 C ATOM 908 CG ARG A 68 -10.487 -11.820 -2.754 1.00 0.00 C ATOM 909 CD ARG A 68 -10.883 -13.219 -3.198 1.00 0.00 C ATOM 910 NE ARG A 68 -11.987 -13.753 -2.407 1.00 0.00 N ATOM 911 CZ ARG A 68 -13.268 -13.542 -2.692 1.00 0.00 C ATOM 912 NH1 ARG A 68 -13.602 -12.811 -3.747 1.00 0.00 N ATOM 913 NH2 ARG A 68 -14.215 -14.061 -1.923 1.00 0.00 N ATOM 0 H ARG A 68 -10.600 -9.616 0.101 1.00 0.00 H new ATOM 0 HA ARG A 68 -11.107 -9.210 -2.789 1.00 0.00 H new ATOM 0 HB2 ARG A 68 -11.687 -11.591 -0.997 1.00 0.00 H new ATOM 0 HB3 ARG A 68 -12.554 -11.327 -2.497 1.00 0.00 H new ATOM 0 HG2 ARG A 68 -10.227 -11.221 -3.626 1.00 0.00 H new ATOM 0 HG3 ARG A 68 -9.597 -11.874 -2.127 1.00 0.00 H new ATOM 0 HD2 ARG A 68 -11.168 -13.198 -4.250 1.00 0.00 H new ATOM 0 HD3 ARG A 68 -10.023 -13.883 -3.114 1.00 0.00 H new ATOM 0 HE ARG A 68 -11.763 -14.320 -1.589 1.00 0.00 H new ATOM 0 HH11 ARG A 68 -12.876 -12.410 -4.340 1.00 0.00 H new ATOM 0 HH12 ARG A 68 -14.585 -12.650 -3.965 1.00 0.00 H new ATOM 0 HH21 ARG A 68 -13.961 -14.623 -1.111 1.00 0.00 H new ATOM 0 HH22 ARG A 68 -15.197 -13.898 -2.143 1.00 0.00 H new ATOM 927 N ASN A 69 -12.644 -7.749 -0.917 1.00 0.00 N ATOM 928 CA ASN A 69 -13.828 -7.011 -0.490 1.00 0.00 C ATOM 929 C ASN A 69 -13.662 -5.517 -0.749 1.00 0.00 C ATOM 930 O ASN A 69 -12.543 -5.015 -0.860 1.00 0.00 O ATOM 931 CB ASN A 69 -14.102 -7.256 0.995 1.00 0.00 C ATOM 932 CG ASN A 69 -14.807 -8.575 1.245 1.00 0.00 C ATOM 933 OD1 ASN A 69 -15.169 -9.286 0.307 1.00 0.00 O ATOM 934 ND2 ASN A 69 -15.008 -8.907 2.515 1.00 0.00 N ATOM 0 H ASN A 69 -11.766 -7.245 -0.793 1.00 0.00 H new ATOM 0 HA ASN A 69 -14.677 -7.370 -1.072 1.00 0.00 H new ATOM 0 HB2 ASN A 69 -13.159 -7.242 1.542 1.00 0.00 H new ATOM 0 HB3 ASN A 69 -14.711 -6.442 1.388 1.00 0.00 H new ATOM 0 HD21 ASN A 69 -15.479 -9.782 2.745 1.00 0.00 H new ATOM 0 HD22 ASN A 69 -14.691 -8.287 3.260 1.00 0.00 H new ATOM 941 N PRO A 70 -14.783 -4.788 -0.847 1.00 0.00 N ATOM 942 CA PRO A 70 -14.772 -3.342 -1.094 1.00 0.00 C ATOM 943 C PRO A 70 -14.188 -2.560 0.078 1.00 0.00 C ATOM 944 O PRO A 70 -14.116 -3.063 1.199 1.00 0.00 O ATOM 945 CB PRO A 70 -16.252 -2.998 -1.281 1.00 0.00 C ATOM 946 CG PRO A 70 -16.989 -4.082 -0.572 1.00 0.00 C ATOM 947 CD PRO A 70 -16.151 -5.320 -0.725 1.00 0.00 C ATOM 0 HA PRO A 70 -14.150 -3.081 -1.950 1.00 0.00 H new ATOM 0 HB2 PRO A 70 -16.487 -2.020 -0.861 1.00 0.00 H new ATOM 0 HB3 PRO A 70 -16.519 -2.963 -2.337 1.00 0.00 H new ATOM 0 HG2 PRO A 70 -17.131 -3.834 0.480 1.00 0.00 H new ATOM 0 HG3 PRO A 70 -17.980 -4.226 -1.002 1.00 0.00 H new ATOM 0 HD2 PRO A 70 -16.250 -5.982 0.135 1.00 0.00 H new ATOM 0 HD3 PRO A 70 -16.439 -5.895 -1.605 1.00 0.00 H new ATOM 955 N PHE A 71 -13.771 -1.326 -0.190 1.00 0.00 N ATOM 956 CA PHE A 71 -13.192 -0.472 0.841 1.00 0.00 C ATOM 957 C PHE A 71 -13.139 0.981 0.377 1.00 0.00 C ATOM 958 O PHE A 71 -13.741 1.860 0.995 1.00 0.00 O ATOM 959 CB PHE A 71 -11.789 -0.959 1.203 1.00 0.00 C ATOM 960 CG PHE A 71 -11.779 -2.277 1.925 1.00 0.00 C ATOM 961 CD1 PHE A 71 -12.398 -2.411 3.158 1.00 0.00 C ATOM 962 CD2 PHE A 71 -11.150 -3.380 1.371 1.00 0.00 C ATOM 963 CE1 PHE A 71 -12.391 -3.622 3.824 1.00 0.00 C ATOM 964 CE2 PHE A 71 -11.140 -4.594 2.032 1.00 0.00 C ATOM 965 CZ PHE A 71 -11.761 -4.715 3.260 1.00 0.00 C ATOM 0 H PHE A 71 -13.823 -0.895 -1.113 1.00 0.00 H new ATOM 0 HA PHE A 71 -13.827 -0.527 1.725 1.00 0.00 H new ATOM 0 HB2 PHE A 71 -11.198 -1.049 0.292 1.00 0.00 H new ATOM 0 HB3 PHE A 71 -11.302 -0.209 1.826 1.00 0.00 H new ATOM 0 HD1 PHE A 71 -12.891 -1.560 3.603 1.00 0.00 H new ATOM 0 HD2 PHE A 71 -10.662 -3.290 0.412 1.00 0.00 H new ATOM 0 HE1 PHE A 71 -12.877 -3.714 4.784 1.00 0.00 H new ATOM 0 HE2 PHE A 71 -10.647 -5.447 1.589 1.00 0.00 H new ATOM 0 HZ PHE A 71 -11.754 -5.662 3.778 1.00 0.00 H new ATOM 975 N HIS A 72 -12.419 1.227 -0.715 1.00 0.00 N ATOM 976 CA HIS A 72 -12.291 2.573 -1.264 1.00 0.00 C ATOM 977 C HIS A 72 -13.580 3.368 -1.071 1.00 0.00 C ATOM 978 O HIS A 72 -13.545 4.557 -0.756 1.00 0.00 O ATOM 979 CB HIS A 72 -11.934 2.505 -2.751 1.00 0.00 C ATOM 980 CG HIS A 72 -12.245 3.760 -3.507 1.00 0.00 C ATOM 981 ND1 HIS A 72 -13.074 3.789 -4.608 1.00 0.00 N ATOM 982 CD2 HIS A 72 -11.834 5.037 -3.315 1.00 0.00 C ATOM 983 CE1 HIS A 72 -13.159 5.027 -5.062 1.00 0.00 C ATOM 984 NE2 HIS A 72 -12.416 5.803 -4.294 1.00 0.00 N ATOM 0 H HIS A 72 -11.915 0.510 -1.237 1.00 0.00 H new ATOM 0 HA HIS A 72 -11.491 3.084 -0.727 1.00 0.00 H new ATOM 0 HB2 HIS A 72 -10.871 2.287 -2.850 1.00 0.00 H new ATOM 0 HB3 HIS A 72 -12.473 1.675 -3.207 1.00 0.00 H new ATOM 0 HD1 HIS A 72 -13.548 2.980 -5.010 1.00 0.00 H new ATOM 0 HD2 HIS A 72 -11.172 5.387 -2.537 1.00 0.00 H new ATOM 0 HE1 HIS A 72 -13.737 5.349 -5.915 1.00 0.00 H new ATOM 993 N ALA A 73 -14.714 2.702 -1.261 1.00 0.00 N ATOM 994 CA ALA A 73 -16.013 3.346 -1.106 1.00 0.00 C ATOM 995 C ALA A 73 -17.104 2.562 -1.828 1.00 0.00 C ATOM 996 O ALA A 73 -18.079 3.193 -2.287 1.00 0.00 O ATOM 997 CB ALA A 73 -15.959 4.776 -1.622 1.00 0.00 C ATOM 998 OXT ALA A 73 -16.973 1.324 -1.928 1.00 0.00 O ATOM 0 H ALA A 73 -14.760 1.717 -1.522 1.00 0.00 H new ATOM 0 HA ALA A 73 -16.257 3.364 -0.044 1.00 0.00 H new ATOM 0 HB1 ALA A 73 -16.936 5.244 -1.500 1.00 0.00 H new ATOM 0 HB2 ALA A 73 -15.214 5.338 -1.059 1.00 0.00 H new ATOM 0 HB3 ALA A 73 -15.688 4.772 -2.678 1.00 0.00 H new TER 1004 ALA A 73