USER MOD reduce.3.24.130724 H: found=0, std=0, add=483, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 482 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 NoAdj-H: A 24 HIS HE2 : A 24 HIS NE2 : A1062 ZNZN :(H bumps) USER MOD NoAdj-H: A 30 HIS HE2 : A 30 HIS NE2 : A1062 ZNZN :(H bumps) USER MOD Set 1.1: A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 39 GLN : amide:sc= 0 K(o=0,f=-0.96) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 145:sc= 0.0453 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.0611 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= -2.25! X(o=-2.3!,f=-1.8) USER MOD Single : A 17 SER OG : rot 170:sc= 0.49 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 69:sc= 0.771 USER MOD Single : A 25 CYS SG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 ASN : amide:sc= -0.106 K(o=-0.11,f=-2.2!) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 TYR OH : rot 130:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 MET CE :methyl -138:sc= -5.86! (180deg=-8.62!) USER MOD Single : A 45 GLN : amide:sc= -0.0171 X(o=-0.017,f=-0.23) USER MOD Single : A 47 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 THR OG1 : rot -76:sc= -0.364 USER MOD Single : A 58 GLN : amide:sc= 0 X(o=0,f=-0.017) USER MOD Single : A 59 GLN : amide:sc= -0.242 X(o=-0.24,f=-0.43) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -8.530 12.239 -16.628 1.00 0.00 N ATOM 2 CA MET A 1 -7.899 13.098 -15.586 1.00 0.00 C ATOM 3 C MET A 1 -6.815 12.310 -14.833 1.00 0.00 C ATOM 4 O MET A 1 -6.709 11.111 -14.995 1.00 0.00 O ATOM 5 CB MET A 1 -9.041 13.476 -14.640 1.00 0.00 C ATOM 6 CG MET A 1 -9.570 14.866 -15.004 1.00 0.00 C ATOM 7 SD MET A 1 -11.246 15.064 -14.347 1.00 0.00 S ATOM 8 CE MET A 1 -11.681 16.551 -15.282 1.00 0.00 C ATOM 0 H1 MET A 1 -9.539 12.477 -16.710 1.00 0.00 H new ATOM 0 H2 MET A 1 -8.061 12.401 -17.542 1.00 0.00 H new ATOM 0 H3 MET A 1 -8.431 11.239 -16.360 1.00 0.00 H new ATOM 0 HA MET A 1 -7.415 13.976 -16.013 1.00 0.00 H new ATOM 0 HB2 MET A 1 -9.843 12.741 -14.709 1.00 0.00 H new ATOM 0 HB3 MET A 1 -8.690 13.468 -13.608 1.00 0.00 H new ATOM 0 HG2 MET A 1 -8.914 15.635 -14.595 1.00 0.00 H new ATOM 0 HG3 MET A 1 -9.575 14.993 -16.087 1.00 0.00 H new ATOM 0 HE1 MET A 1 -12.696 16.857 -15.027 1.00 0.00 H new ATOM 0 HE2 MET A 1 -10.987 17.354 -15.033 1.00 0.00 H new ATOM 0 HE3 MET A 1 -11.623 16.339 -16.350 1.00 0.00 H new ATOM 20 N PRO A 2 -6.037 13.006 -14.030 1.00 0.00 N ATOM 21 CA PRO A 2 -4.960 12.333 -13.261 1.00 0.00 C ATOM 22 C PRO A 2 -5.560 11.494 -12.121 1.00 0.00 C ATOM 23 O PRO A 2 -6.394 11.970 -11.372 1.00 0.00 O ATOM 24 CB PRO A 2 -4.134 13.490 -12.706 1.00 0.00 C ATOM 25 CG PRO A 2 -5.074 14.651 -12.655 1.00 0.00 C ATOM 26 CD PRO A 2 -6.078 14.455 -13.761 1.00 0.00 C ATOM 0 HA PRO A 2 -4.368 11.647 -13.866 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -3.743 13.256 -11.716 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -3.277 13.704 -13.345 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -5.572 14.701 -11.687 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -4.535 15.589 -12.785 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -7.074 14.776 -13.457 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -5.814 15.033 -14.647 1.00 0.00 H new ATOM 34 N LYS A 3 -5.146 10.250 -11.980 1.00 0.00 N ATOM 35 CA LYS A 3 -5.699 9.395 -10.888 1.00 0.00 C ATOM 36 C LYS A 3 -4.591 8.508 -10.295 1.00 0.00 C ATOM 37 O LYS A 3 -3.678 8.109 -10.992 1.00 0.00 O ATOM 38 CB LYS A 3 -6.768 8.533 -11.561 1.00 0.00 C ATOM 39 CG LYS A 3 -8.014 9.379 -11.841 1.00 0.00 C ATOM 40 CD LYS A 3 -9.269 8.534 -11.612 1.00 0.00 C ATOM 41 CE LYS A 3 -9.691 7.878 -12.929 1.00 0.00 C ATOM 42 NZ LYS A 3 -11.112 7.482 -12.723 1.00 0.00 N ATOM 0 H LYS A 3 -4.452 9.798 -12.575 1.00 0.00 H new ATOM 0 HA LYS A 3 -6.107 9.987 -10.069 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -6.381 8.119 -12.492 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -7.026 7.690 -10.920 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -8.027 10.252 -11.189 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -7.993 9.747 -12.867 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -9.074 7.770 -10.859 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -10.076 9.159 -11.230 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -9.591 8.570 -13.765 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -9.069 7.012 -13.156 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -11.473 7.024 -13.584 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -11.175 6.818 -11.925 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -11.681 8.327 -12.515 1.00 0.00 H new ATOM 56 N PHE A 4 -4.667 8.187 -9.019 1.00 0.00 N ATOM 57 CA PHE A 4 -3.620 7.318 -8.400 1.00 0.00 C ATOM 58 C PHE A 4 -4.225 5.949 -8.052 1.00 0.00 C ATOM 59 O PHE A 4 -5.410 5.844 -7.807 1.00 0.00 O ATOM 60 CB PHE A 4 -3.177 8.056 -7.131 1.00 0.00 C ATOM 61 CG PHE A 4 -2.106 7.259 -6.422 1.00 0.00 C ATOM 62 CD1 PHE A 4 -2.327 6.794 -5.121 1.00 0.00 C ATOM 63 CD2 PHE A 4 -0.895 6.983 -7.068 1.00 0.00 C ATOM 64 CE1 PHE A 4 -1.339 6.053 -4.464 1.00 0.00 C ATOM 65 CE2 PHE A 4 0.095 6.242 -6.411 1.00 0.00 C ATOM 66 CZ PHE A 4 -0.126 5.776 -5.110 1.00 0.00 C ATOM 0 H PHE A 4 -5.408 8.490 -8.387 1.00 0.00 H new ATOM 0 HA PHE A 4 -2.778 7.139 -9.069 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -2.797 9.045 -7.388 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -4.030 8.205 -6.469 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -3.261 7.007 -4.623 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -0.724 7.341 -8.072 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -1.511 5.695 -3.460 1.00 0.00 H new ATOM 0 HE2 PHE A 4 1.030 6.030 -6.909 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.637 5.203 -4.604 1.00 0.00 H new ATOM 76 N TYR A 5 -3.430 4.898 -8.034 1.00 0.00 N ATOM 77 CA TYR A 5 -3.985 3.550 -7.705 1.00 0.00 C ATOM 78 C TYR A 5 -3.152 2.879 -6.602 1.00 0.00 C ATOM 79 O TYR A 5 -1.937 2.904 -6.640 1.00 0.00 O ATOM 80 CB TYR A 5 -3.885 2.755 -9.007 1.00 0.00 C ATOM 81 CG TYR A 5 -4.666 1.469 -8.872 1.00 0.00 C ATOM 82 CD1 TYR A 5 -5.874 1.309 -9.561 1.00 0.00 C ATOM 83 CD2 TYR A 5 -4.182 0.438 -8.059 1.00 0.00 C ATOM 84 CE1 TYR A 5 -6.598 0.117 -9.437 1.00 0.00 C ATOM 85 CE2 TYR A 5 -4.906 -0.754 -7.935 1.00 0.00 C ATOM 86 CZ TYR A 5 -6.115 -0.914 -8.623 1.00 0.00 C ATOM 87 OH TYR A 5 -6.829 -2.089 -8.501 1.00 0.00 O ATOM 0 H TYR A 5 -2.430 4.920 -8.232 1.00 0.00 H new ATOM 0 HA TYR A 5 -5.009 3.607 -7.335 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -4.275 3.345 -9.837 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -2.841 2.537 -9.234 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -6.248 2.105 -10.188 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -3.250 0.562 -7.527 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -7.529 -0.007 -9.970 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -4.532 -1.550 -7.309 1.00 0.00 H new ATOM 0 HH TYR A 5 -6.354 -2.700 -7.900 1.00 0.00 H new ATOM 97 N CYS A 6 -3.794 2.272 -5.623 1.00 0.00 N ATOM 98 CA CYS A 6 -3.024 1.596 -4.532 1.00 0.00 C ATOM 99 C CYS A 6 -3.177 0.072 -4.642 1.00 0.00 C ATOM 100 O CYS A 6 -4.126 -0.493 -4.130 1.00 0.00 O ATOM 101 CB CYS A 6 -3.631 2.097 -3.217 1.00 0.00 C ATOM 102 SG CYS A 6 -2.633 1.497 -1.829 1.00 0.00 S ATOM 0 H CYS A 6 -4.809 2.218 -5.537 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.959 1.821 -4.593 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.665 3.186 -3.211 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.658 1.745 -3.120 1.00 0.00 H new ATOM 107 N ASP A 7 -2.253 -0.607 -5.300 1.00 0.00 N ATOM 108 CA ASP A 7 -2.369 -2.112 -5.424 1.00 0.00 C ATOM 109 C ASP A 7 -2.579 -2.753 -4.036 1.00 0.00 C ATOM 110 O ASP A 7 -3.303 -3.723 -3.906 1.00 0.00 O ATOM 111 CB ASP A 7 -1.052 -2.610 -6.046 1.00 0.00 C ATOM 112 CG ASP A 7 0.130 -2.180 -5.174 1.00 0.00 C ATOM 113 OD1 ASP A 7 0.768 -3.051 -4.606 1.00 0.00 O ATOM 114 OD2 ASP A 7 0.375 -0.988 -5.088 1.00 0.00 O ATOM 0 H ASP A 7 -1.436 -0.195 -5.750 1.00 0.00 H new ATOM 0 HA ASP A 7 -3.223 -2.385 -6.043 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -1.071 -3.696 -6.139 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -0.939 -2.206 -7.052 1.00 0.00 H new ATOM 119 N TYR A 8 -1.965 -2.214 -2.998 1.00 0.00 N ATOM 120 CA TYR A 8 -2.165 -2.807 -1.626 1.00 0.00 C ATOM 121 C TYR A 8 -3.650 -2.714 -1.221 1.00 0.00 C ATOM 122 O TYR A 8 -4.153 -3.567 -0.515 1.00 0.00 O ATOM 123 CB TYR A 8 -1.305 -1.983 -0.651 1.00 0.00 C ATOM 124 CG TYR A 8 0.148 -2.063 -1.059 1.00 0.00 C ATOM 125 CD1 TYR A 8 0.865 -3.248 -0.867 1.00 0.00 C ATOM 126 CD2 TYR A 8 0.774 -0.950 -1.634 1.00 0.00 C ATOM 127 CE1 TYR A 8 2.210 -3.322 -1.249 1.00 0.00 C ATOM 128 CE2 TYR A 8 2.119 -1.024 -2.015 1.00 0.00 C ATOM 129 CZ TYR A 8 2.837 -2.209 -1.823 1.00 0.00 C ATOM 130 OH TYR A 8 4.163 -2.283 -2.199 1.00 0.00 O ATOM 0 H TYR A 8 -1.346 -1.405 -3.039 1.00 0.00 H new ATOM 0 HA TYR A 8 -1.876 -3.858 -1.611 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -1.635 -0.944 -0.649 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -1.429 -2.359 0.365 1.00 0.00 H new ATOM 0 HD1 TYR A 8 0.381 -4.106 -0.424 1.00 0.00 H new ATOM 0 HD2 TYR A 8 0.220 -0.035 -1.783 1.00 0.00 H new ATOM 0 HE1 TYR A 8 2.764 -4.237 -1.101 1.00 0.00 H new ATOM 0 HE2 TYR A 8 2.603 -0.166 -2.457 1.00 0.00 H new ATOM 0 HH TYR A 8 4.443 -1.425 -2.581 1.00 0.00 H new ATOM 140 N CYS A 9 -4.359 -1.688 -1.659 1.00 0.00 N ATOM 141 CA CYS A 9 -5.810 -1.564 -1.286 1.00 0.00 C ATOM 142 C CYS A 9 -6.746 -2.082 -2.404 1.00 0.00 C ATOM 143 O CYS A 9 -7.952 -2.060 -2.243 1.00 0.00 O ATOM 144 CB CYS A 9 -6.044 -0.064 -1.062 1.00 0.00 C ATOM 145 SG CYS A 9 -5.382 0.416 0.548 1.00 0.00 S ATOM 0 H CYS A 9 -3.997 -0.941 -2.252 1.00 0.00 H new ATOM 0 HA CYS A 9 -6.032 -2.164 -0.403 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -5.561 0.512 -1.852 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -7.110 0.160 -1.110 1.00 0.00 H new ATOM 150 N ASP A 10 -6.228 -2.544 -3.534 1.00 0.00 N ATOM 151 CA ASP A 10 -7.122 -3.048 -4.630 1.00 0.00 C ATOM 152 C ASP A 10 -8.196 -2.001 -4.981 1.00 0.00 C ATOM 153 O ASP A 10 -9.334 -2.342 -5.244 1.00 0.00 O ATOM 154 CB ASP A 10 -7.771 -4.319 -4.074 1.00 0.00 C ATOM 155 CG ASP A 10 -6.742 -5.451 -4.056 1.00 0.00 C ATOM 156 OD1 ASP A 10 -6.236 -5.748 -2.985 1.00 0.00 O ATOM 157 OD2 ASP A 10 -6.477 -6.002 -5.111 1.00 0.00 O ATOM 0 H ASP A 10 -5.229 -2.591 -3.737 1.00 0.00 H new ATOM 0 HA ASP A 10 -6.565 -3.244 -5.546 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -8.146 -4.138 -3.067 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -8.627 -4.601 -4.687 1.00 0.00 H new ATOM 162 N THR A 11 -7.843 -0.730 -4.992 1.00 0.00 N ATOM 163 CA THR A 11 -8.845 0.326 -5.328 1.00 0.00 C ATOM 164 C THR A 11 -8.195 1.406 -6.204 1.00 0.00 C ATOM 165 O THR A 11 -6.993 1.406 -6.397 1.00 0.00 O ATOM 166 CB THR A 11 -9.291 0.908 -3.982 1.00 0.00 C ATOM 167 OG1 THR A 11 -10.244 1.937 -4.208 1.00 0.00 O ATOM 168 CG2 THR A 11 -8.086 1.486 -3.233 1.00 0.00 C ATOM 0 H THR A 11 -6.906 -0.386 -4.783 1.00 0.00 H new ATOM 0 HA THR A 11 -9.691 -0.071 -5.889 1.00 0.00 H new ATOM 0 HB THR A 11 -9.737 0.116 -3.380 1.00 0.00 H new ATOM 0 HG1 THR A 11 -10.533 2.310 -3.349 1.00 0.00 H new ATOM 0 HG21 THR A 11 -8.414 1.897 -2.278 1.00 0.00 H new ATOM 0 HG22 THR A 11 -7.355 0.697 -3.057 1.00 0.00 H new ATOM 0 HG23 THR A 11 -7.631 2.276 -3.831 1.00 0.00 H new ATOM 176 N TYR A 12 -8.972 2.323 -6.741 1.00 0.00 N ATOM 177 CA TYR A 12 -8.380 3.388 -7.604 1.00 0.00 C ATOM 178 C TYR A 12 -8.710 4.778 -7.032 1.00 0.00 C ATOM 179 O TYR A 12 -9.865 5.147 -6.926 1.00 0.00 O ATOM 180 CB TYR A 12 -9.045 3.195 -8.970 1.00 0.00 C ATOM 181 CG TYR A 12 -8.164 3.716 -10.100 1.00 0.00 C ATOM 182 CD1 TYR A 12 -8.220 3.090 -11.352 1.00 0.00 C ATOM 183 CD2 TYR A 12 -7.304 4.813 -9.911 1.00 0.00 C ATOM 184 CE1 TYR A 12 -7.424 3.551 -12.407 1.00 0.00 C ATOM 185 CE2 TYR A 12 -6.509 5.271 -10.969 1.00 0.00 C ATOM 186 CZ TYR A 12 -6.569 4.641 -12.215 1.00 0.00 C ATOM 187 OH TYR A 12 -5.786 5.095 -13.257 1.00 0.00 O ATOM 0 H TYR A 12 -9.983 2.376 -6.617 1.00 0.00 H new ATOM 0 HA TYR A 12 -7.294 3.322 -7.664 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -9.253 2.137 -9.128 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -10.003 3.714 -8.986 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -8.880 2.249 -11.504 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -7.257 5.302 -8.949 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -7.470 3.065 -13.370 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -5.848 6.113 -10.822 1.00 0.00 H new ATOM 0 HH TYR A 12 -5.252 5.859 -12.956 1.00 0.00 H new ATOM 197 N LEU A 13 -7.708 5.559 -6.673 1.00 0.00 N ATOM 198 CA LEU A 13 -7.994 6.932 -6.123 1.00 0.00 C ATOM 199 C LEU A 13 -8.384 7.874 -7.273 1.00 0.00 C ATOM 200 O LEU A 13 -8.201 7.544 -8.431 1.00 0.00 O ATOM 201 CB LEU A 13 -6.699 7.418 -5.448 1.00 0.00 C ATOM 202 CG LEU A 13 -6.486 6.659 -4.136 1.00 0.00 C ATOM 203 CD1 LEU A 13 -5.594 5.442 -4.387 1.00 0.00 C ATOM 204 CD2 LEU A 13 -5.810 7.582 -3.117 1.00 0.00 C ATOM 0 H LEU A 13 -6.721 5.310 -6.736 1.00 0.00 H new ATOM 0 HA LEU A 13 -8.817 6.914 -5.409 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -5.850 7.260 -6.113 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -6.758 8.489 -5.254 1.00 0.00 H new ATOM 0 HG LEU A 13 -7.450 6.329 -3.748 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -5.443 4.902 -3.452 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -6.072 4.784 -5.113 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.630 5.771 -4.776 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -5.658 7.042 -2.182 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.847 7.911 -3.507 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -6.444 8.450 -2.936 1.00 0.00 H new ATOM 216 N THR A 14 -8.925 9.038 -6.973 1.00 0.00 N ATOM 217 CA THR A 14 -9.325 9.978 -8.077 1.00 0.00 C ATOM 218 C THR A 14 -8.278 11.092 -8.286 1.00 0.00 C ATOM 219 O THR A 14 -8.115 11.578 -9.389 1.00 0.00 O ATOM 220 CB THR A 14 -10.693 10.563 -7.670 1.00 0.00 C ATOM 221 OG1 THR A 14 -11.202 11.343 -8.742 1.00 0.00 O ATOM 222 CG2 THR A 14 -10.568 11.446 -6.420 1.00 0.00 C ATOM 0 H THR A 14 -9.104 9.373 -6.027 1.00 0.00 H new ATOM 0 HA THR A 14 -9.389 9.452 -9.030 1.00 0.00 H new ATOM 0 HB THR A 14 -11.368 9.738 -7.443 1.00 0.00 H new ATOM 0 HG1 THR A 14 -12.072 11.717 -8.490 1.00 0.00 H new ATOM 0 HG21 THR A 14 -11.548 11.845 -6.157 1.00 0.00 H new ATOM 0 HG22 THR A 14 -10.183 10.851 -5.591 1.00 0.00 H new ATOM 0 HG23 THR A 14 -9.884 12.270 -6.623 1.00 0.00 H new ATOM 230 N HIS A 15 -7.568 11.508 -7.254 1.00 0.00 N ATOM 231 CA HIS A 15 -6.549 12.587 -7.440 1.00 0.00 C ATOM 232 C HIS A 15 -5.136 12.021 -7.237 1.00 0.00 C ATOM 233 O HIS A 15 -4.918 11.187 -6.379 1.00 0.00 O ATOM 234 CB HIS A 15 -6.862 13.635 -6.367 1.00 0.00 C ATOM 235 CG HIS A 15 -8.249 14.182 -6.576 1.00 0.00 C ATOM 236 ND1 HIS A 15 -8.730 14.524 -7.830 1.00 0.00 N ATOM 237 CD2 HIS A 15 -9.268 14.451 -5.696 1.00 0.00 C ATOM 238 CE1 HIS A 15 -9.988 14.977 -7.671 1.00 0.00 C ATOM 239 NE2 HIS A 15 -10.365 14.952 -6.390 1.00 0.00 N ATOM 0 H HIS A 15 -7.653 11.148 -6.304 1.00 0.00 H new ATOM 0 HA HIS A 15 -6.585 13.013 -8.443 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -6.783 13.188 -5.376 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -6.132 14.443 -6.412 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -9.225 14.297 -4.628 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -10.616 15.319 -8.481 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -11.264 15.239 -6.003 1.00 0.00 H new ATOM 247 N ASP A 16 -4.171 12.467 -8.016 1.00 0.00 N ATOM 248 CA ASP A 16 -2.781 11.950 -7.855 1.00 0.00 C ATOM 249 C ASP A 16 -1.826 13.116 -7.549 1.00 0.00 C ATOM 250 O ASP A 16 -1.275 13.719 -8.450 1.00 0.00 O ATOM 251 CB ASP A 16 -2.439 11.309 -9.200 1.00 0.00 C ATOM 252 CG ASP A 16 -1.034 10.704 -9.138 1.00 0.00 C ATOM 253 OD1 ASP A 16 -0.935 9.488 -9.120 1.00 0.00 O ATOM 254 OD2 ASP A 16 -0.083 11.467 -9.112 1.00 0.00 O ATOM 0 H ASP A 16 -4.292 13.164 -8.751 1.00 0.00 H new ATOM 0 HA ASP A 16 -2.690 11.238 -7.035 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -3.168 10.536 -9.442 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -2.490 12.055 -9.993 1.00 0.00 H new ATOM 259 N SER A 17 -1.633 13.442 -6.289 1.00 0.00 N ATOM 260 CA SER A 17 -0.723 14.573 -5.938 1.00 0.00 C ATOM 261 C SER A 17 0.171 14.181 -4.749 1.00 0.00 C ATOM 262 O SER A 17 0.047 13.091 -4.227 1.00 0.00 O ATOM 263 CB SER A 17 -1.666 15.723 -5.568 1.00 0.00 C ATOM 264 OG SER A 17 -1.764 15.827 -4.152 1.00 0.00 O ATOM 0 H SER A 17 -2.067 12.973 -5.494 1.00 0.00 H new ATOM 0 HA SER A 17 -0.051 14.846 -6.752 1.00 0.00 H new ATOM 0 HB2 SER A 17 -1.295 16.659 -5.986 1.00 0.00 H new ATOM 0 HB3 SER A 17 -2.652 15.550 -5.999 1.00 0.00 H new ATOM 0 HG SER A 17 -2.233 16.655 -3.916 1.00 0.00 H new ATOM 270 N PRO A 18 1.049 15.078 -4.352 1.00 0.00 N ATOM 271 CA PRO A 18 1.954 14.786 -3.212 1.00 0.00 C ATOM 272 C PRO A 18 1.178 14.759 -1.880 1.00 0.00 C ATOM 273 O PRO A 18 1.550 14.044 -0.968 1.00 0.00 O ATOM 274 CB PRO A 18 2.962 15.933 -3.243 1.00 0.00 C ATOM 275 CG PRO A 18 2.255 17.051 -3.937 1.00 0.00 C ATOM 276 CD PRO A 18 1.283 16.425 -4.904 1.00 0.00 C ATOM 0 HA PRO A 18 2.430 13.809 -3.292 1.00 0.00 H new ATOM 0 HB2 PRO A 18 3.263 16.221 -2.236 1.00 0.00 H new ATOM 0 HB3 PRO A 18 3.868 15.647 -3.777 1.00 0.00 H new ATOM 0 HG2 PRO A 18 1.732 17.682 -3.218 1.00 0.00 H new ATOM 0 HG3 PRO A 18 2.965 17.689 -4.463 1.00 0.00 H new ATOM 0 HD2 PRO A 18 0.357 16.997 -4.966 1.00 0.00 H new ATOM 0 HD3 PRO A 18 1.697 16.377 -5.911 1.00 0.00 H new ATOM 284 N SER A 19 0.104 15.518 -1.753 1.00 0.00 N ATOM 285 CA SER A 19 -0.671 15.497 -0.464 1.00 0.00 C ATOM 286 C SER A 19 -1.766 14.420 -0.529 1.00 0.00 C ATOM 287 O SER A 19 -1.960 13.679 0.415 1.00 0.00 O ATOM 288 CB SER A 19 -1.296 16.889 -0.313 1.00 0.00 C ATOM 289 OG SER A 19 -0.263 17.862 -0.230 1.00 0.00 O ATOM 0 H SER A 19 -0.262 16.140 -2.474 1.00 0.00 H new ATOM 0 HA SER A 19 -0.030 15.262 0.385 1.00 0.00 H new ATOM 0 HB2 SER A 19 -1.945 17.103 -1.162 1.00 0.00 H new ATOM 0 HB3 SER A 19 -1.918 16.926 0.581 1.00 0.00 H new ATOM 0 HG SER A 19 -0.660 18.753 -0.135 1.00 0.00 H new ATOM 295 N VAL A 20 -2.480 14.320 -1.634 1.00 0.00 N ATOM 296 CA VAL A 20 -3.561 13.268 -1.733 1.00 0.00 C ATOM 297 C VAL A 20 -2.945 11.869 -1.551 1.00 0.00 C ATOM 298 O VAL A 20 -3.383 11.105 -0.712 1.00 0.00 O ATOM 299 CB VAL A 20 -4.188 13.405 -3.136 1.00 0.00 C ATOM 300 CG1 VAL A 20 -5.251 12.314 -3.354 1.00 0.00 C ATOM 301 CG2 VAL A 20 -4.834 14.790 -3.270 1.00 0.00 C ATOM 0 H VAL A 20 -2.366 14.909 -2.459 1.00 0.00 H new ATOM 0 HA VAL A 20 -4.317 13.400 -0.959 1.00 0.00 H new ATOM 0 HB VAL A 20 -3.408 13.289 -3.888 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -5.685 12.423 -4.348 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -4.787 11.331 -3.266 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -6.034 12.414 -2.603 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -5.278 14.890 -4.260 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -5.609 14.905 -2.512 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -4.075 15.560 -3.133 1.00 0.00 H new ATOM 311 N ARG A 21 -1.931 11.525 -2.326 1.00 0.00 N ATOM 312 CA ARG A 21 -1.304 10.158 -2.169 1.00 0.00 C ATOM 313 C ARG A 21 -0.828 9.970 -0.721 1.00 0.00 C ATOM 314 O ARG A 21 -1.154 8.985 -0.085 1.00 0.00 O ATOM 315 CB ARG A 21 -0.107 10.103 -3.132 1.00 0.00 C ATOM 316 CG ARG A 21 -0.614 10.035 -4.574 1.00 0.00 C ATOM 317 CD ARG A 21 0.498 10.479 -5.528 1.00 0.00 C ATOM 318 NE ARG A 21 1.369 9.282 -5.688 1.00 0.00 N ATOM 319 CZ ARG A 21 2.327 9.054 -4.833 1.00 0.00 C ATOM 320 NH1 ARG A 21 3.366 9.843 -4.794 1.00 0.00 N ATOM 321 NH2 ARG A 21 2.248 8.038 -4.018 1.00 0.00 N ATOM 0 H ARG A 21 -1.517 12.117 -3.046 1.00 0.00 H new ATOM 0 HA ARG A 21 -2.019 9.367 -2.395 1.00 0.00 H new ATOM 0 HB2 ARG A 21 0.522 10.983 -2.998 1.00 0.00 H new ATOM 0 HB3 ARG A 21 0.511 9.233 -2.911 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -0.928 9.019 -4.813 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -1.488 10.675 -4.694 1.00 0.00 H new ATOM 0 HD2 ARG A 21 0.091 10.802 -6.486 1.00 0.00 H new ATOM 0 HD3 ARG A 21 1.056 11.321 -5.119 1.00 0.00 H new ATOM 0 HE ARG A 21 1.216 8.640 -6.466 1.00 0.00 H new ATOM 0 HH11 ARG A 21 3.428 10.637 -5.432 1.00 0.00 H new ATOM 0 HH12 ARG A 21 4.116 9.666 -4.126 1.00 0.00 H new ATOM 0 HH21 ARG A 21 1.436 7.421 -4.049 1.00 0.00 H new ATOM 0 HH22 ARG A 21 2.998 7.861 -3.350 1.00 0.00 H new ATOM 335 N LYS A 22 -0.082 10.917 -0.181 1.00 0.00 N ATOM 336 CA LYS A 22 0.376 10.771 1.247 1.00 0.00 C ATOM 337 C LYS A 22 -0.857 10.728 2.160 1.00 0.00 C ATOM 338 O LYS A 22 -0.915 9.944 3.089 1.00 0.00 O ATOM 339 CB LYS A 22 1.243 11.999 1.572 1.00 0.00 C ATOM 340 CG LYS A 22 2.652 11.792 1.014 1.00 0.00 C ATOM 341 CD LYS A 22 3.410 10.799 1.898 1.00 0.00 C ATOM 342 CE LYS A 22 4.829 10.609 1.355 1.00 0.00 C ATOM 343 NZ LYS A 22 5.703 10.591 2.561 1.00 0.00 N ATOM 0 H LYS A 22 0.223 11.766 -0.656 1.00 0.00 H new ATOM 0 HA LYS A 22 0.949 9.856 1.396 1.00 0.00 H new ATOM 0 HB2 LYS A 22 0.798 12.896 1.141 1.00 0.00 H new ATOM 0 HB3 LYS A 22 1.286 12.151 2.650 1.00 0.00 H new ATOM 0 HG2 LYS A 22 2.598 11.418 -0.008 1.00 0.00 H new ATOM 0 HG3 LYS A 22 3.184 12.743 0.978 1.00 0.00 H new ATOM 0 HD2 LYS A 22 3.448 11.165 2.924 1.00 0.00 H new ATOM 0 HD3 LYS A 22 2.887 9.843 1.920 1.00 0.00 H new ATOM 0 HE2 LYS A 22 4.915 9.680 0.791 1.00 0.00 H new ATOM 0 HE3 LYS A 22 5.105 11.419 0.679 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 6.693 10.464 2.270 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 5.605 11.490 3.074 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 5.421 9.806 3.182 1.00 0.00 H new ATOM 357 N THR A 23 -1.867 11.545 1.891 1.00 0.00 N ATOM 358 CA THR A 23 -3.112 11.505 2.745 1.00 0.00 C ATOM 359 C THR A 23 -3.645 10.060 2.773 1.00 0.00 C ATOM 360 O THR A 23 -4.013 9.550 3.814 1.00 0.00 O ATOM 361 CB THR A 23 -4.134 12.450 2.079 1.00 0.00 C ATOM 362 OG1 THR A 23 -3.631 13.778 2.103 1.00 0.00 O ATOM 363 CG2 THR A 23 -5.467 12.403 2.829 1.00 0.00 C ATOM 0 H THR A 23 -1.881 12.225 1.131 1.00 0.00 H new ATOM 0 HA THR A 23 -2.919 11.819 3.771 1.00 0.00 H new ATOM 0 HB THR A 23 -4.293 12.130 1.049 1.00 0.00 H new ATOM 0 HG1 THR A 23 -2.866 13.849 1.495 1.00 0.00 H new ATOM 0 HG21 THR A 23 -6.179 13.074 2.348 1.00 0.00 H new ATOM 0 HG22 THR A 23 -5.859 11.386 2.811 1.00 0.00 H new ATOM 0 HG23 THR A 23 -5.314 12.715 3.862 1.00 0.00 H new ATOM 371 N HIS A 24 -3.652 9.388 1.635 1.00 0.00 N ATOM 372 CA HIS A 24 -4.125 7.961 1.617 1.00 0.00 C ATOM 373 C HIS A 24 -3.207 7.112 2.519 1.00 0.00 C ATOM 374 O HIS A 24 -3.666 6.213 3.200 1.00 0.00 O ATOM 375 CB HIS A 24 -4.021 7.483 0.152 1.00 0.00 C ATOM 376 CG HIS A 24 -4.403 6.028 0.066 1.00 0.00 C ATOM 377 ND1 HIS A 24 -5.713 5.606 -0.090 1.00 0.00 N ATOM 378 CD2 HIS A 24 -3.649 4.886 0.152 1.00 0.00 C ATOM 379 CE1 HIS A 24 -5.706 4.259 -0.086 1.00 0.00 C ATOM 380 NE2 HIS A 24 -4.471 3.770 0.060 1.00 0.00 N ATOM 0 H HIS A 24 -3.355 9.761 0.733 1.00 0.00 H new ATOM 0 HA HIS A 24 -5.147 7.868 1.985 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -4.676 8.079 -0.483 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -3.005 7.625 -0.216 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -6.532 6.205 -0.190 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -2.576 4.858 0.273 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -6.591 3.648 -0.188 1.00 0.00 H new ATOM 388 N CYS A 25 -1.915 7.386 2.527 1.00 0.00 N ATOM 389 CA CYS A 25 -0.986 6.584 3.384 1.00 0.00 C ATOM 390 C CYS A 25 -0.752 7.291 4.729 1.00 0.00 C ATOM 391 O CYS A 25 0.378 7.514 5.127 1.00 0.00 O ATOM 392 CB CYS A 25 0.322 6.501 2.590 1.00 0.00 C ATOM 393 SG CYS A 25 1.289 5.083 3.162 1.00 0.00 S ATOM 0 H CYS A 25 -1.473 8.125 1.980 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.390 5.597 3.610 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.108 6.403 1.526 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.895 7.420 2.716 1.00 0.00 H new ATOM 0 HG CYS A 25 2.397 5.013 2.486 1.00 0.00 H new ATOM 399 N SER A 26 -1.805 7.643 5.438 1.00 0.00 N ATOM 400 CA SER A 26 -1.625 8.326 6.754 1.00 0.00 C ATOM 401 C SER A 26 -2.234 7.474 7.879 1.00 0.00 C ATOM 402 O SER A 26 -2.823 8.002 8.805 1.00 0.00 O ATOM 403 CB SER A 26 -2.375 9.652 6.617 1.00 0.00 C ATOM 404 OG SER A 26 -1.609 10.687 7.217 1.00 0.00 O ATOM 0 H SER A 26 -2.773 7.485 5.159 1.00 0.00 H new ATOM 0 HA SER A 26 -0.575 8.477 7.003 1.00 0.00 H new ATOM 0 HB2 SER A 26 -2.551 9.877 5.565 1.00 0.00 H new ATOM 0 HB3 SER A 26 -3.352 9.582 7.096 1.00 0.00 H new ATOM 0 HG SER A 26 -2.085 11.539 7.130 1.00 0.00 H new ATOM 410 N GLY A 27 -2.101 6.162 7.812 1.00 0.00 N ATOM 411 CA GLY A 27 -2.677 5.300 8.882 1.00 0.00 C ATOM 412 C GLY A 27 -1.708 4.155 9.199 1.00 0.00 C ATOM 413 O GLY A 27 -1.251 3.464 8.307 1.00 0.00 O ATOM 0 H GLY A 27 -1.620 5.663 7.064 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.862 5.891 9.779 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -3.638 4.898 8.561 1.00 0.00 H new ATOM 417 N ARG A 28 -1.397 3.936 10.460 1.00 0.00 N ATOM 418 CA ARG A 28 -0.458 2.809 10.812 1.00 0.00 C ATOM 419 C ARG A 28 -1.021 1.453 10.330 1.00 0.00 C ATOM 420 O ARG A 28 -0.271 0.518 10.124 1.00 0.00 O ATOM 421 CB ARG A 28 -0.327 2.815 12.345 1.00 0.00 C ATOM 422 CG ARG A 28 0.664 1.736 12.785 1.00 0.00 C ATOM 423 CD ARG A 28 0.755 1.718 14.313 1.00 0.00 C ATOM 424 NE ARG A 28 1.766 2.759 14.650 1.00 0.00 N ATOM 425 CZ ARG A 28 1.407 4.010 14.752 1.00 0.00 C ATOM 426 NH1 ARG A 28 0.345 4.330 15.441 1.00 0.00 N ATOM 427 NH2 ARG A 28 2.110 4.940 14.166 1.00 0.00 N ATOM 0 H ARG A 28 -1.745 4.478 11.251 1.00 0.00 H new ATOM 0 HA ARG A 28 0.509 2.945 10.328 1.00 0.00 H new ATOM 0 HB2 ARG A 28 0.011 3.793 12.686 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -1.300 2.637 12.803 1.00 0.00 H new ATOM 0 HG2 ARG A 28 0.343 0.761 12.418 1.00 0.00 H new ATOM 0 HG3 ARG A 28 1.646 1.932 12.354 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -0.209 1.942 14.769 1.00 0.00 H new ATOM 0 HD3 ARG A 28 1.060 0.738 14.679 1.00 0.00 H new ATOM 0 HE ARG A 28 2.739 2.494 14.801 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -0.204 3.603 15.899 1.00 0.00 H new ATOM 0 HH12 ARG A 28 0.064 5.307 15.521 1.00 0.00 H new ATOM 0 HH21 ARG A 28 2.940 4.689 13.628 1.00 0.00 H new ATOM 0 HH22 ARG A 28 1.830 5.918 14.246 1.00 0.00 H new ATOM 441 N LYS A 29 -2.327 1.327 10.152 1.00 0.00 N ATOM 442 CA LYS A 29 -2.894 0.007 9.686 1.00 0.00 C ATOM 443 C LYS A 29 -2.539 -0.270 8.212 1.00 0.00 C ATOM 444 O LYS A 29 -2.464 -1.416 7.810 1.00 0.00 O ATOM 445 CB LYS A 29 -4.419 0.097 9.855 1.00 0.00 C ATOM 446 CG LYS A 29 -4.770 0.052 11.343 1.00 0.00 C ATOM 447 CD LYS A 29 -6.248 -0.305 11.509 1.00 0.00 C ATOM 448 CE LYS A 29 -6.568 -0.475 12.996 1.00 0.00 C ATOM 449 NZ LYS A 29 -8.048 -0.339 13.089 1.00 0.00 N ATOM 0 H LYS A 29 -3.012 2.067 10.306 1.00 0.00 H new ATOM 0 HA LYS A 29 -2.474 -0.811 10.271 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -4.791 1.020 9.410 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -4.903 -0.727 9.331 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -4.148 -0.684 11.852 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -4.564 1.017 11.805 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -6.873 0.478 11.079 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -6.474 -1.225 10.970 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -6.237 -1.447 13.362 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -6.063 0.281 13.597 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -8.345 -0.444 14.080 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -8.333 0.598 12.740 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -8.501 -1.076 12.512 1.00 0.00 H new ATOM 463 N HIS A 30 -2.330 0.752 7.391 1.00 0.00 N ATOM 464 CA HIS A 30 -1.990 0.496 5.935 1.00 0.00 C ATOM 465 C HIS A 30 -0.850 -0.533 5.812 1.00 0.00 C ATOM 466 O HIS A 30 -0.866 -1.371 4.929 1.00 0.00 O ATOM 467 CB HIS A 30 -1.542 1.842 5.340 1.00 0.00 C ATOM 468 CG HIS A 30 -1.695 1.804 3.844 1.00 0.00 C ATOM 469 ND1 HIS A 30 -0.618 1.619 2.991 1.00 0.00 N ATOM 470 CD2 HIS A 30 -2.797 1.927 3.033 1.00 0.00 C ATOM 471 CE1 HIS A 30 -1.092 1.634 1.730 1.00 0.00 C ATOM 472 NE2 HIS A 30 -2.416 1.818 1.699 1.00 0.00 N ATOM 0 H HIS A 30 -2.379 1.735 7.660 1.00 0.00 H new ATOM 0 HA HIS A 30 -2.854 0.093 5.407 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -2.139 2.653 5.757 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -0.504 2.042 5.605 1.00 0.00 H new ATOM 0 HD1 HIS A 30 0.356 1.494 3.268 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -3.808 2.085 3.379 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -0.477 1.512 0.851 1.00 0.00 H new ATOM 480 N LYS A 31 0.131 -0.491 6.694 1.00 0.00 N ATOM 481 CA LYS A 31 1.249 -1.498 6.605 1.00 0.00 C ATOM 482 C LYS A 31 0.677 -2.904 6.824 1.00 0.00 C ATOM 483 O LYS A 31 0.851 -3.780 5.998 1.00 0.00 O ATOM 484 CB LYS A 31 2.259 -1.151 7.710 1.00 0.00 C ATOM 485 CG LYS A 31 3.282 -0.149 7.171 1.00 0.00 C ATOM 486 CD LYS A 31 2.584 1.175 6.856 1.00 0.00 C ATOM 487 CE LYS A 31 3.616 2.193 6.364 1.00 0.00 C ATOM 488 NZ LYS A 31 2.912 2.976 5.312 1.00 0.00 N ATOM 0 H LYS A 31 0.206 0.182 7.457 1.00 0.00 H new ATOM 0 HA LYS A 31 1.734 -1.474 5.629 1.00 0.00 H new ATOM 0 HB2 LYS A 31 1.741 -0.730 8.572 1.00 0.00 H new ATOM 0 HB3 LYS A 31 2.764 -2.054 8.052 1.00 0.00 H new ATOM 0 HG2 LYS A 31 4.072 0.010 7.905 1.00 0.00 H new ATOM 0 HG3 LYS A 31 3.756 -0.545 6.273 1.00 0.00 H new ATOM 0 HD2 LYS A 31 1.818 1.022 6.096 1.00 0.00 H new ATOM 0 HD3 LYS A 31 2.080 1.553 7.746 1.00 0.00 H new ATOM 0 HE2 LYS A 31 3.954 2.837 7.176 1.00 0.00 H new ATOM 0 HE3 LYS A 31 4.500 1.697 5.962 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 3.556 3.696 4.926 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 2.608 2.338 4.549 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 2.079 3.442 5.725 1.00 0.00 H new ATOM 502 N GLU A 32 -0.029 -3.127 7.918 1.00 0.00 N ATOM 503 CA GLU A 32 -0.629 -4.492 8.149 1.00 0.00 C ATOM 504 C GLU A 32 -1.600 -4.814 7.002 1.00 0.00 C ATOM 505 O GLU A 32 -1.639 -5.927 6.513 1.00 0.00 O ATOM 506 CB GLU A 32 -1.386 -4.427 9.487 1.00 0.00 C ATOM 507 CG GLU A 32 -1.675 -5.847 9.979 1.00 0.00 C ATOM 508 CD GLU A 32 -0.374 -6.500 10.447 1.00 0.00 C ATOM 509 OE1 GLU A 32 0.321 -5.887 11.241 1.00 0.00 O ATOM 510 OE2 GLU A 32 -0.095 -7.602 10.006 1.00 0.00 O ATOM 0 H GLU A 32 -0.213 -2.438 8.647 1.00 0.00 H new ATOM 0 HA GLU A 32 0.135 -5.268 8.180 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -0.794 -3.888 10.226 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -2.319 -3.877 9.363 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -2.395 -5.820 10.797 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -2.123 -6.436 9.179 1.00 0.00 H new ATOM 517 N ASN A 33 -2.375 -3.840 6.553 1.00 0.00 N ATOM 518 CA ASN A 33 -3.329 -4.102 5.415 1.00 0.00 C ATOM 519 C ASN A 33 -2.560 -4.648 4.196 1.00 0.00 C ATOM 520 O ASN A 33 -3.050 -5.510 3.491 1.00 0.00 O ATOM 521 CB ASN A 33 -3.977 -2.750 5.066 1.00 0.00 C ATOM 522 CG ASN A 33 -5.127 -2.466 6.041 1.00 0.00 C ATOM 523 OD1 ASN A 33 -5.692 -3.380 6.609 1.00 0.00 O ATOM 524 ND2 ASN A 33 -5.506 -1.230 6.264 1.00 0.00 N ATOM 0 H ASN A 33 -2.387 -2.889 6.921 1.00 0.00 H new ATOM 0 HA ASN A 33 -4.081 -4.840 5.693 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -3.234 -1.954 5.121 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -4.350 -2.767 4.042 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -6.271 -1.040 6.911 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -5.036 -0.459 5.790 1.00 0.00 H new ATOM 531 N VAL A 34 -1.356 -4.161 3.944 1.00 0.00 N ATOM 532 CA VAL A 34 -0.572 -4.679 2.761 1.00 0.00 C ATOM 533 C VAL A 34 -0.416 -6.213 2.852 1.00 0.00 C ATOM 534 O VAL A 34 -0.403 -6.889 1.840 1.00 0.00 O ATOM 535 CB VAL A 34 0.799 -3.973 2.805 1.00 0.00 C ATOM 536 CG1 VAL A 34 1.743 -4.557 1.741 1.00 0.00 C ATOM 537 CG2 VAL A 34 0.590 -2.482 2.530 1.00 0.00 C ATOM 0 H VAL A 34 -0.890 -3.441 4.495 1.00 0.00 H new ATOM 0 HA VAL A 34 -1.081 -4.471 1.820 1.00 0.00 H new ATOM 0 HB VAL A 34 1.248 -4.122 3.787 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.705 -4.046 1.788 1.00 0.00 H new ATOM 0 HG12 VAL A 34 1.888 -5.621 1.928 1.00 0.00 H new ATOM 0 HG13 VAL A 34 1.306 -4.418 0.752 1.00 0.00 H new ATOM 0 HG21 VAL A 34 1.551 -1.969 2.558 1.00 0.00 H new ATOM 0 HG22 VAL A 34 0.138 -2.353 1.546 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -0.068 -2.061 3.290 1.00 0.00 H new ATOM 547 N LYS A 35 -0.303 -6.776 4.046 1.00 0.00 N ATOM 548 CA LYS A 35 -0.159 -8.280 4.152 1.00 0.00 C ATOM 549 C LYS A 35 -1.297 -8.972 3.386 1.00 0.00 C ATOM 550 O LYS A 35 -1.075 -9.940 2.683 1.00 0.00 O ATOM 551 CB LYS A 35 -0.239 -8.629 5.647 1.00 0.00 C ATOM 552 CG LYS A 35 0.170 -10.088 5.854 1.00 0.00 C ATOM 553 CD LYS A 35 -0.617 -10.678 7.026 1.00 0.00 C ATOM 554 CE LYS A 35 -0.881 -12.163 6.769 1.00 0.00 C ATOM 555 NZ LYS A 35 -2.179 -12.445 7.442 1.00 0.00 N ATOM 0 H LYS A 35 -0.304 -6.273 4.933 1.00 0.00 H new ATOM 0 HA LYS A 35 0.785 -8.616 3.722 1.00 0.00 H new ATOM 0 HB2 LYS A 35 0.416 -7.972 6.220 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -1.253 -8.469 6.015 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -0.022 -10.662 4.948 1.00 0.00 H new ATOM 0 HG3 LYS A 35 1.240 -10.152 6.052 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -0.058 -10.553 7.953 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -1.560 -10.146 7.149 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -0.936 -12.375 5.701 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -0.082 -12.782 7.177 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -2.428 -13.446 7.310 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -2.095 -12.240 8.458 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -2.922 -11.846 7.029 1.00 0.00 H new ATOM 569 N ASP A 36 -2.512 -8.473 3.501 1.00 0.00 N ATOM 570 CA ASP A 36 -3.651 -9.111 2.747 1.00 0.00 C ATOM 571 C ASP A 36 -3.366 -9.101 1.231 1.00 0.00 C ATOM 572 O ASP A 36 -3.850 -9.955 0.511 1.00 0.00 O ATOM 573 CB ASP A 36 -4.905 -8.276 3.052 1.00 0.00 C ATOM 574 CG ASP A 36 -6.126 -8.931 2.404 1.00 0.00 C ATOM 575 OD1 ASP A 36 -6.897 -9.544 3.125 1.00 0.00 O ATOM 576 OD2 ASP A 36 -6.270 -8.809 1.199 1.00 0.00 O ATOM 0 H ASP A 36 -2.763 -7.667 4.073 1.00 0.00 H new ATOM 0 HA ASP A 36 -3.784 -10.149 3.050 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -5.050 -8.199 4.130 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -4.780 -7.261 2.674 1.00 0.00 H new ATOM 581 N TYR A 37 -2.591 -8.149 0.731 1.00 0.00 N ATOM 582 CA TYR A 37 -2.307 -8.123 -0.747 1.00 0.00 C ATOM 583 C TYR A 37 -1.317 -9.238 -1.125 1.00 0.00 C ATOM 584 O TYR A 37 -1.580 -10.018 -2.022 1.00 0.00 O ATOM 585 CB TYR A 37 -1.696 -6.746 -1.052 1.00 0.00 C ATOM 586 CG TYR A 37 -1.482 -6.605 -2.541 1.00 0.00 C ATOM 587 CD1 TYR A 37 -0.185 -6.631 -3.067 1.00 0.00 C ATOM 588 CD2 TYR A 37 -2.580 -6.448 -3.393 1.00 0.00 C ATOM 589 CE1 TYR A 37 0.013 -6.502 -4.446 1.00 0.00 C ATOM 590 CE2 TYR A 37 -2.382 -6.318 -4.774 1.00 0.00 C ATOM 591 CZ TYR A 37 -1.085 -6.344 -5.300 1.00 0.00 C ATOM 592 OH TYR A 37 -0.889 -6.217 -6.660 1.00 0.00 O ATOM 0 H TYR A 37 -2.153 -7.405 1.274 1.00 0.00 H new ATOM 0 HA TYR A 37 -3.218 -8.287 -1.322 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -2.356 -5.956 -0.693 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -0.748 -6.633 -0.526 1.00 0.00 H new ATOM 0 HD1 TYR A 37 0.663 -6.751 -2.408 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -3.580 -6.427 -2.986 1.00 0.00 H new ATOM 0 HE1 TYR A 37 1.014 -6.524 -4.852 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -3.230 -6.198 -5.432 1.00 0.00 H new ATOM 0 HH TYR A 37 -1.755 -6.117 -7.107 1.00 0.00 H new ATOM 602 N TYR A 38 -0.181 -9.328 -0.456 1.00 0.00 N ATOM 603 CA TYR A 38 0.802 -10.410 -0.808 1.00 0.00 C ATOM 604 C TYR A 38 0.694 -11.614 0.155 1.00 0.00 C ATOM 605 O TYR A 38 1.671 -12.293 0.405 1.00 0.00 O ATOM 606 CB TYR A 38 2.205 -9.755 -0.774 1.00 0.00 C ATOM 607 CG TYR A 38 2.666 -9.457 0.643 1.00 0.00 C ATOM 608 CD1 TYR A 38 2.387 -8.215 1.228 1.00 0.00 C ATOM 609 CD2 TYR A 38 3.391 -10.416 1.363 1.00 0.00 C ATOM 610 CE1 TYR A 38 2.827 -7.936 2.526 1.00 0.00 C ATOM 611 CE2 TYR A 38 3.828 -10.137 2.663 1.00 0.00 C ATOM 612 CZ TYR A 38 3.545 -8.897 3.245 1.00 0.00 C ATOM 613 OH TYR A 38 3.978 -8.620 4.525 1.00 0.00 O ATOM 0 H TYR A 38 0.102 -8.710 0.304 1.00 0.00 H new ATOM 0 HA TYR A 38 0.597 -10.819 -1.797 1.00 0.00 H new ATOM 0 HB2 TYR A 38 2.925 -10.416 -1.257 1.00 0.00 H new ATOM 0 HB3 TYR A 38 2.186 -8.830 -1.350 1.00 0.00 H new ATOM 0 HD1 TYR A 38 1.831 -7.472 0.676 1.00 0.00 H new ATOM 0 HD2 TYR A 38 3.613 -11.373 0.914 1.00 0.00 H new ATOM 0 HE1 TYR A 38 2.612 -6.977 2.974 1.00 0.00 H new ATOM 0 HE2 TYR A 38 4.384 -10.879 3.217 1.00 0.00 H new ATOM 0 HH TYR A 38 3.719 -9.352 5.123 1.00 0.00 H new ATOM 623 N GLN A 39 -0.483 -11.908 0.679 1.00 0.00 N ATOM 624 CA GLN A 39 -0.609 -13.091 1.604 1.00 0.00 C ATOM 625 C GLN A 39 -0.583 -14.398 0.794 1.00 0.00 C ATOM 626 O GLN A 39 0.003 -15.378 1.216 1.00 0.00 O ATOM 627 CB GLN A 39 -1.953 -12.943 2.335 1.00 0.00 C ATOM 628 CG GLN A 39 -2.093 -14.056 3.375 1.00 0.00 C ATOM 629 CD GLN A 39 -3.572 -14.436 3.523 1.00 0.00 C ATOM 630 OE1 GLN A 39 -4.070 -15.259 2.781 1.00 0.00 O ATOM 631 NE2 GLN A 39 -4.304 -13.871 4.452 1.00 0.00 N ATOM 0 H GLN A 39 -1.345 -11.390 0.510 1.00 0.00 H new ATOM 0 HA GLN A 39 0.217 -13.125 2.314 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -2.010 -11.968 2.820 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -2.775 -12.992 1.621 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -1.512 -14.927 3.072 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -1.694 -13.725 4.334 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -3.890 -13.180 5.077 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -5.288 -14.123 4.550 1.00 0.00 H new ATOM 640 N LYS A 40 -1.202 -14.420 -0.367 1.00 0.00 N ATOM 641 CA LYS A 40 -1.197 -15.668 -1.198 1.00 0.00 C ATOM 642 C LYS A 40 -0.397 -15.451 -2.494 1.00 0.00 C ATOM 643 O LYS A 40 -0.730 -15.999 -3.528 1.00 0.00 O ATOM 644 CB LYS A 40 -2.659 -15.920 -1.530 1.00 0.00 C ATOM 645 CG LYS A 40 -3.254 -16.912 -0.529 1.00 0.00 C ATOM 646 CD LYS A 40 -4.731 -17.144 -0.852 1.00 0.00 C ATOM 647 CE LYS A 40 -5.382 -17.940 0.281 1.00 0.00 C ATOM 648 NZ LYS A 40 -6.619 -18.518 -0.316 1.00 0.00 N ATOM 0 H LYS A 40 -1.707 -13.632 -0.772 1.00 0.00 H new ATOM 0 HA LYS A 40 -0.736 -16.505 -0.673 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -3.215 -14.983 -1.501 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -2.749 -16.313 -2.543 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -2.710 -17.856 -0.570 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -3.149 -16.527 0.485 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -5.241 -16.189 -0.979 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -4.828 -17.685 -1.793 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -4.717 -18.723 0.646 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -5.616 -17.298 1.130 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -7.121 -19.079 0.401 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -7.236 -17.750 -0.649 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -6.365 -19.130 -1.118 1.00 0.00 H new ATOM 662 N TRP A 41 0.652 -14.660 -2.451 1.00 0.00 N ATOM 663 CA TRP A 41 1.464 -14.419 -3.690 1.00 0.00 C ATOM 664 C TRP A 41 2.704 -15.328 -3.692 1.00 0.00 C ATOM 665 O TRP A 41 3.002 -15.966 -4.685 1.00 0.00 O ATOM 666 CB TRP A 41 1.876 -12.938 -3.635 1.00 0.00 C ATOM 667 CG TRP A 41 2.672 -12.570 -4.852 1.00 0.00 C ATOM 668 CD1 TRP A 41 2.419 -12.993 -6.115 1.00 0.00 C ATOM 669 CD2 TRP A 41 3.843 -11.706 -4.939 1.00 0.00 C ATOM 670 NE1 TRP A 41 3.361 -12.444 -6.967 1.00 0.00 N ATOM 671 CE2 TRP A 41 4.260 -11.644 -6.290 1.00 0.00 C ATOM 672 CE3 TRP A 41 4.577 -10.979 -3.985 1.00 0.00 C ATOM 673 CZ2 TRP A 41 5.364 -10.886 -6.680 1.00 0.00 C ATOM 674 CZ3 TRP A 41 5.689 -10.216 -4.375 1.00 0.00 C ATOM 675 CH2 TRP A 41 6.083 -10.169 -5.720 1.00 0.00 C ATOM 0 H TRP A 41 0.980 -14.173 -1.617 1.00 0.00 H new ATOM 0 HA TRP A 41 0.902 -14.641 -4.597 1.00 0.00 H new ATOM 0 HB2 TRP A 41 0.988 -12.309 -3.570 1.00 0.00 H new ATOM 0 HB3 TRP A 41 2.465 -12.751 -2.737 1.00 0.00 H new ATOM 0 HD1 TRP A 41 1.614 -13.651 -6.408 1.00 0.00 H new ATOM 0 HE1 TRP A 41 3.388 -12.610 -7.973 1.00 0.00 H new ATOM 0 HE3 TRP A 41 4.284 -11.008 -2.946 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 5.661 -10.853 -7.718 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 6.245 -9.661 -3.634 1.00 0.00 H new ATOM 0 HH2 TRP A 41 6.940 -9.580 -6.013 1.00 0.00 H new ATOM 686 N MET A 42 3.427 -15.400 -2.592 1.00 0.00 N ATOM 687 CA MET A 42 4.639 -16.276 -2.551 1.00 0.00 C ATOM 688 C MET A 42 4.848 -16.834 -1.133 1.00 0.00 C ATOM 689 O MET A 42 4.782 -18.031 -0.922 1.00 0.00 O ATOM 690 CB MET A 42 5.806 -15.364 -2.952 1.00 0.00 C ATOM 691 CG MET A 42 6.633 -16.037 -4.052 1.00 0.00 C ATOM 692 SD MET A 42 7.555 -14.779 -4.972 1.00 0.00 S ATOM 693 CE MET A 42 6.128 -13.892 -5.643 1.00 0.00 C ATOM 0 H MET A 42 3.228 -14.892 -1.730 1.00 0.00 H new ATOM 0 HA MET A 42 4.548 -17.135 -3.216 1.00 0.00 H new ATOM 0 HB2 MET A 42 5.426 -14.405 -3.304 1.00 0.00 H new ATOM 0 HB3 MET A 42 6.434 -15.159 -2.085 1.00 0.00 H new ATOM 0 HG2 MET A 42 7.322 -16.759 -3.613 1.00 0.00 H new ATOM 0 HG3 MET A 42 5.979 -16.589 -4.727 1.00 0.00 H new ATOM 0 HE1 MET A 42 6.316 -13.636 -6.686 1.00 0.00 H new ATOM 0 HE2 MET A 42 5.243 -14.525 -5.579 1.00 0.00 H new ATOM 0 HE3 MET A 42 5.964 -12.980 -5.069 1.00 0.00 H new ATOM 703 N GLU A 43 5.101 -15.980 -0.161 1.00 0.00 N ATOM 704 CA GLU A 43 5.312 -16.474 1.232 1.00 0.00 C ATOM 705 C GLU A 43 4.268 -15.860 2.178 1.00 0.00 C ATOM 706 O GLU A 43 3.395 -15.129 1.748 1.00 0.00 O ATOM 707 CB GLU A 43 6.719 -16.006 1.608 1.00 0.00 C ATOM 708 CG GLU A 43 7.753 -16.872 0.888 1.00 0.00 C ATOM 709 CD GLU A 43 9.154 -16.520 1.391 1.00 0.00 C ATOM 710 OE1 GLU A 43 10.051 -16.422 0.568 1.00 0.00 O ATOM 711 OE2 GLU A 43 9.308 -16.355 2.590 1.00 0.00 O ATOM 0 H GLU A 43 5.169 -14.969 -0.278 1.00 0.00 H new ATOM 0 HA GLU A 43 5.208 -17.556 1.307 1.00 0.00 H new ATOM 0 HB2 GLU A 43 6.851 -14.959 1.334 1.00 0.00 H new ATOM 0 HB3 GLU A 43 6.860 -16.073 2.687 1.00 0.00 H new ATOM 0 HG2 GLU A 43 7.546 -17.927 1.066 1.00 0.00 H new ATOM 0 HG3 GLU A 43 7.691 -16.712 -0.188 1.00 0.00 H new ATOM 718 N GLU A 44 4.345 -16.150 3.463 1.00 0.00 N ATOM 719 CA GLU A 44 3.343 -15.570 4.421 1.00 0.00 C ATOM 720 C GLU A 44 3.916 -14.323 5.118 1.00 0.00 C ATOM 721 O GLU A 44 3.203 -13.364 5.349 1.00 0.00 O ATOM 722 CB GLU A 44 3.056 -16.673 5.448 1.00 0.00 C ATOM 723 CG GLU A 44 1.675 -16.448 6.069 1.00 0.00 C ATOM 724 CD GLU A 44 0.598 -16.642 5.000 1.00 0.00 C ATOM 725 OE1 GLU A 44 0.236 -17.780 4.750 1.00 0.00 O ATOM 726 OE2 GLU A 44 0.152 -15.648 4.450 1.00 0.00 O ATOM 0 H GLU A 44 5.050 -16.756 3.883 1.00 0.00 H new ATOM 0 HA GLU A 44 2.436 -15.256 3.905 1.00 0.00 H new ATOM 0 HB2 GLU A 44 3.095 -17.651 4.968 1.00 0.00 H new ATOM 0 HB3 GLU A 44 3.821 -16.669 6.225 1.00 0.00 H new ATOM 0 HG2 GLU A 44 1.516 -17.146 6.891 1.00 0.00 H new ATOM 0 HG3 GLU A 44 1.611 -15.443 6.487 1.00 0.00 H new ATOM 733 N GLN A 45 5.192 -14.319 5.454 1.00 0.00 N ATOM 734 CA GLN A 45 5.781 -13.123 6.134 1.00 0.00 C ATOM 735 C GLN A 45 6.740 -12.388 5.183 1.00 0.00 C ATOM 736 O GLN A 45 7.786 -12.902 4.834 1.00 0.00 O ATOM 737 CB GLN A 45 6.545 -13.675 7.342 1.00 0.00 C ATOM 738 CG GLN A 45 5.681 -13.545 8.599 1.00 0.00 C ATOM 739 CD GLN A 45 6.559 -13.726 9.844 1.00 0.00 C ATOM 740 OE1 GLN A 45 7.562 -13.055 9.990 1.00 0.00 O ATOM 741 NE2 GLN A 45 6.229 -14.608 10.755 1.00 0.00 N ATOM 0 H GLN A 45 5.841 -15.088 5.286 1.00 0.00 H new ATOM 0 HA GLN A 45 5.015 -12.407 6.433 1.00 0.00 H new ATOM 0 HB2 GLN A 45 6.805 -14.720 7.174 1.00 0.00 H new ATOM 0 HB3 GLN A 45 7.480 -13.131 7.473 1.00 0.00 H new ATOM 0 HG2 GLN A 45 5.197 -12.569 8.621 1.00 0.00 H new ATOM 0 HG3 GLN A 45 4.889 -14.293 8.588 1.00 0.00 H new ATOM 0 HE21 GLN A 45 5.388 -15.173 10.637 1.00 0.00 H new ATOM 0 HE22 GLN A 45 6.813 -14.729 11.583 1.00 0.00 H new ATOM 750 N ALA A 46 6.393 -11.188 4.759 1.00 0.00 N ATOM 751 CA ALA A 46 7.292 -10.431 3.833 1.00 0.00 C ATOM 752 C ALA A 46 7.154 -8.917 4.076 1.00 0.00 C ATOM 753 O ALA A 46 6.518 -8.218 3.311 1.00 0.00 O ATOM 754 CB ALA A 46 6.814 -10.802 2.426 1.00 0.00 C ATOM 0 H ALA A 46 5.531 -10.707 5.015 1.00 0.00 H new ATOM 0 HA ALA A 46 8.343 -10.678 3.982 1.00 0.00 H new ATOM 0 HB1 ALA A 46 7.425 -10.285 1.686 1.00 0.00 H new ATOM 0 HB2 ALA A 46 6.904 -11.879 2.283 1.00 0.00 H new ATOM 0 HB3 ALA A 46 5.772 -10.506 2.306 1.00 0.00 H new ATOM 760 N GLN A 47 7.750 -8.401 5.134 1.00 0.00 N ATOM 761 CA GLN A 47 7.645 -6.931 5.404 1.00 0.00 C ATOM 762 C GLN A 47 8.978 -6.229 5.087 1.00 0.00 C ATOM 763 O GLN A 47 9.356 -5.283 5.753 1.00 0.00 O ATOM 764 CB GLN A 47 7.307 -6.807 6.893 1.00 0.00 C ATOM 765 CG GLN A 47 5.798 -6.616 7.060 1.00 0.00 C ATOM 766 CD GLN A 47 5.499 -6.099 8.471 1.00 0.00 C ATOM 767 OE1 GLN A 47 5.309 -6.879 9.384 1.00 0.00 O ATOM 768 NE2 GLN A 47 5.445 -4.809 8.698 1.00 0.00 N ATOM 0 H GLN A 47 8.297 -8.931 5.812 1.00 0.00 H new ATOM 0 HA GLN A 47 6.885 -6.459 4.781 1.00 0.00 H new ATOM 0 HB2 GLN A 47 7.632 -7.700 7.426 1.00 0.00 H new ATOM 0 HB3 GLN A 47 7.842 -5.963 7.329 1.00 0.00 H new ATOM 0 HG2 GLN A 47 5.426 -5.911 6.317 1.00 0.00 H new ATOM 0 HG3 GLN A 47 5.281 -7.560 6.890 1.00 0.00 H new ATOM 0 HE21 GLN A 47 5.604 -4.150 7.936 1.00 0.00 H new ATOM 0 HE22 GLN A 47 5.244 -4.464 9.637 1.00 0.00 H new ATOM 777 N SER A 48 9.688 -6.670 4.066 1.00 0.00 N ATOM 778 CA SER A 48 10.981 -6.011 3.705 1.00 0.00 C ATOM 779 C SER A 48 10.826 -5.296 2.354 1.00 0.00 C ATOM 780 O SER A 48 11.069 -4.108 2.248 1.00 0.00 O ATOM 781 CB SER A 48 12.003 -7.145 3.602 1.00 0.00 C ATOM 782 OG SER A 48 12.775 -7.191 4.794 1.00 0.00 O ATOM 0 H SER A 48 9.423 -7.456 3.472 1.00 0.00 H new ATOM 0 HA SER A 48 11.290 -5.266 4.438 1.00 0.00 H new ATOM 0 HB2 SER A 48 11.494 -8.096 3.448 1.00 0.00 H new ATOM 0 HB3 SER A 48 12.652 -6.988 2.741 1.00 0.00 H new ATOM 0 HG SER A 48 13.430 -7.918 4.732 1.00 0.00 H new ATOM 788 N LEU A 49 10.409 -6.005 1.321 1.00 0.00 N ATOM 789 CA LEU A 49 10.225 -5.337 -0.018 1.00 0.00 C ATOM 790 C LEU A 49 9.157 -4.219 0.053 1.00 0.00 C ATOM 791 O LEU A 49 9.144 -3.336 -0.785 1.00 0.00 O ATOM 792 CB LEU A 49 9.785 -6.434 -1.013 1.00 0.00 C ATOM 793 CG LEU A 49 8.451 -7.062 -0.562 1.00 0.00 C ATOM 794 CD1 LEU A 49 7.452 -7.048 -1.723 1.00 0.00 C ATOM 795 CD2 LEU A 49 8.684 -8.512 -0.112 1.00 0.00 C ATOM 0 H LEU A 49 10.191 -7.001 1.346 1.00 0.00 H new ATOM 0 HA LEU A 49 11.156 -4.867 -0.335 1.00 0.00 H new ATOM 0 HB2 LEU A 49 9.675 -6.007 -2.010 1.00 0.00 H new ATOM 0 HB3 LEU A 49 10.553 -7.204 -1.079 1.00 0.00 H new ATOM 0 HG LEU A 49 8.051 -6.483 0.270 1.00 0.00 H new ATOM 0 HD11 LEU A 49 6.511 -7.493 -1.399 1.00 0.00 H new ATOM 0 HD12 LEU A 49 7.277 -6.020 -2.040 1.00 0.00 H new ATOM 0 HD13 LEU A 49 7.856 -7.621 -2.557 1.00 0.00 H new ATOM 0 HD21 LEU A 49 7.738 -8.951 0.206 1.00 0.00 H new ATOM 0 HD22 LEU A 49 9.091 -9.089 -0.942 1.00 0.00 H new ATOM 0 HD23 LEU A 49 9.388 -8.526 0.720 1.00 0.00 H new ATOM 807 N ILE A 50 8.266 -4.234 1.034 1.00 0.00 N ATOM 808 CA ILE A 50 7.229 -3.142 1.111 1.00 0.00 C ATOM 809 C ILE A 50 7.904 -1.820 1.513 1.00 0.00 C ATOM 810 O ILE A 50 7.633 -0.785 0.935 1.00 0.00 O ATOM 811 CB ILE A 50 6.209 -3.573 2.186 1.00 0.00 C ATOM 812 CG1 ILE A 50 5.544 -4.901 1.779 1.00 0.00 C ATOM 813 CG2 ILE A 50 5.133 -2.492 2.350 1.00 0.00 C ATOM 814 CD1 ILE A 50 4.808 -4.745 0.443 1.00 0.00 C ATOM 0 H ILE A 50 8.214 -4.940 1.768 1.00 0.00 H new ATOM 0 HA ILE A 50 6.736 -2.990 0.151 1.00 0.00 H new ATOM 0 HB ILE A 50 6.733 -3.708 3.132 1.00 0.00 H new ATOM 0 HG12 ILE A 50 6.299 -5.682 1.696 1.00 0.00 H new ATOM 0 HG13 ILE A 50 4.843 -5.216 2.552 1.00 0.00 H new ATOM 0 HG21 ILE A 50 4.417 -2.804 3.110 1.00 0.00 H new ATOM 0 HG22 ILE A 50 5.601 -1.556 2.654 1.00 0.00 H new ATOM 0 HG23 ILE A 50 4.615 -2.347 1.402 1.00 0.00 H new ATOM 0 HD11 ILE A 50 4.344 -5.693 0.170 1.00 0.00 H new ATOM 0 HD12 ILE A 50 4.039 -3.979 0.539 1.00 0.00 H new ATOM 0 HD13 ILE A 50 5.517 -4.452 -0.331 1.00 0.00 H new ATOM 826 N ASP A 51 8.782 -1.843 2.498 1.00 0.00 N ATOM 827 CA ASP A 51 9.466 -0.566 2.922 1.00 0.00 C ATOM 828 C ASP A 51 10.217 0.050 1.730 1.00 0.00 C ATOM 829 O ASP A 51 10.201 1.252 1.540 1.00 0.00 O ATOM 830 CB ASP A 51 10.459 -0.942 4.034 1.00 0.00 C ATOM 831 CG ASP A 51 10.784 0.297 4.869 1.00 0.00 C ATOM 832 OD1 ASP A 51 11.958 0.582 5.040 1.00 0.00 O ATOM 833 OD2 ASP A 51 9.853 0.940 5.326 1.00 0.00 O ATOM 0 H ASP A 51 9.052 -2.677 3.020 1.00 0.00 H new ATOM 0 HA ASP A 51 8.742 0.168 3.276 1.00 0.00 H new ATOM 0 HB2 ASP A 51 10.033 -1.720 4.668 1.00 0.00 H new ATOM 0 HB3 ASP A 51 11.371 -1.350 3.599 1.00 0.00 H new ATOM 838 N LYS A 52 10.874 -0.761 0.924 1.00 0.00 N ATOM 839 CA LYS A 52 11.621 -0.193 -0.258 1.00 0.00 C ATOM 840 C LYS A 52 10.651 0.522 -1.215 1.00 0.00 C ATOM 841 O LYS A 52 11.004 1.519 -1.817 1.00 0.00 O ATOM 842 CB LYS A 52 12.287 -1.380 -0.972 1.00 0.00 C ATOM 843 CG LYS A 52 13.277 -2.059 -0.025 1.00 0.00 C ATOM 844 CD LYS A 52 14.330 -2.812 -0.840 1.00 0.00 C ATOM 845 CE LYS A 52 15.370 -3.417 0.104 1.00 0.00 C ATOM 846 NZ LYS A 52 15.694 -4.747 -0.483 1.00 0.00 N ATOM 0 H LYS A 52 10.926 -1.774 1.029 1.00 0.00 H new ATOM 0 HA LYS A 52 12.361 0.539 0.066 1.00 0.00 H new ATOM 0 HB2 LYS A 52 11.530 -2.094 -1.296 1.00 0.00 H new ATOM 0 HB3 LYS A 52 12.803 -1.035 -1.868 1.00 0.00 H new ATOM 0 HG2 LYS A 52 13.757 -1.315 0.610 1.00 0.00 H new ATOM 0 HG3 LYS A 52 12.751 -2.749 0.634 1.00 0.00 H new ATOM 0 HD2 LYS A 52 13.856 -3.598 -1.428 1.00 0.00 H new ATOM 0 HD3 LYS A 52 14.813 -2.134 -1.544 1.00 0.00 H new ATOM 0 HE2 LYS A 52 16.257 -2.787 0.170 1.00 0.00 H new ATOM 0 HE3 LYS A 52 14.975 -3.517 1.115 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 16.403 -5.225 0.110 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 14.832 -5.327 -0.527 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 16.074 -4.620 -1.443 1.00 0.00 H new ATOM 860 N THR A 53 9.434 0.032 -1.366 1.00 0.00 N ATOM 861 CA THR A 53 8.467 0.715 -2.295 1.00 0.00 C ATOM 862 C THR A 53 7.703 1.818 -1.547 1.00 0.00 C ATOM 863 O THR A 53 7.566 2.922 -2.043 1.00 0.00 O ATOM 864 CB THR A 53 7.498 -0.371 -2.787 1.00 0.00 C ATOM 865 OG1 THR A 53 8.235 -1.414 -3.411 1.00 0.00 O ATOM 866 CG2 THR A 53 6.514 0.231 -3.792 1.00 0.00 C ATOM 0 H THR A 53 9.075 -0.798 -0.894 1.00 0.00 H new ATOM 0 HA THR A 53 8.984 1.187 -3.130 1.00 0.00 H new ATOM 0 HB THR A 53 6.944 -0.772 -1.938 1.00 0.00 H new ATOM 0 HG1 THR A 53 7.618 -2.108 -3.724 1.00 0.00 H new ATOM 0 HG21 THR A 53 5.829 -0.543 -4.138 1.00 0.00 H new ATOM 0 HG22 THR A 53 5.948 1.030 -3.313 1.00 0.00 H new ATOM 0 HG23 THR A 53 7.064 0.636 -4.642 1.00 0.00 H new ATOM 874 N THR A 54 7.201 1.538 -0.360 1.00 0.00 N ATOM 875 CA THR A 54 6.445 2.601 0.399 1.00 0.00 C ATOM 876 C THR A 54 7.345 3.828 0.637 1.00 0.00 C ATOM 877 O THR A 54 6.884 4.952 0.574 1.00 0.00 O ATOM 878 CB THR A 54 6.034 1.982 1.746 1.00 0.00 C ATOM 879 OG1 THR A 54 7.184 1.474 2.405 1.00 0.00 O ATOM 880 CG2 THR A 54 5.038 0.846 1.505 1.00 0.00 C ATOM 0 H THR A 54 7.279 0.636 0.111 1.00 0.00 H new ATOM 0 HA THR A 54 5.572 2.932 -0.164 1.00 0.00 H new ATOM 0 HB THR A 54 5.568 2.746 2.368 1.00 0.00 H new ATOM 0 HG1 THR A 54 7.457 0.632 1.984 1.00 0.00 H new ATOM 0 HG21 THR A 54 4.747 0.408 2.460 1.00 0.00 H new ATOM 0 HG22 THR A 54 4.154 1.238 1.002 1.00 0.00 H new ATOM 0 HG23 THR A 54 5.502 0.082 0.882 1.00 0.00 H new ATOM 888 N ALA A 55 8.621 3.628 0.906 1.00 0.00 N ATOM 889 CA ALA A 55 9.527 4.805 1.140 1.00 0.00 C ATOM 890 C ALA A 55 10.189 5.240 -0.178 1.00 0.00 C ATOM 891 O ALA A 55 10.265 6.418 -0.472 1.00 0.00 O ATOM 892 CB ALA A 55 10.591 4.334 2.141 1.00 0.00 C ATOM 0 H ALA A 55 9.068 2.713 0.973 1.00 0.00 H new ATOM 0 HA ALA A 55 8.973 5.662 1.523 1.00 0.00 H new ATOM 0 HB1 ALA A 55 11.281 5.151 2.350 1.00 0.00 H new ATOM 0 HB2 ALA A 55 10.107 4.022 3.066 1.00 0.00 H new ATOM 0 HB3 ALA A 55 11.142 3.494 1.718 1.00 0.00 H new ATOM 898 N ALA A 56 10.665 4.305 -0.977 1.00 0.00 N ATOM 899 CA ALA A 56 11.318 4.690 -2.277 1.00 0.00 C ATOM 900 C ALA A 56 10.341 4.542 -3.460 1.00 0.00 C ATOM 901 O ALA A 56 10.745 4.172 -4.547 1.00 0.00 O ATOM 902 CB ALA A 56 12.495 3.732 -2.448 1.00 0.00 C ATOM 0 H ALA A 56 10.630 3.303 -0.788 1.00 0.00 H new ATOM 0 HA ALA A 56 11.634 5.733 -2.260 1.00 0.00 H new ATOM 0 HB1 ALA A 56 13.016 3.958 -3.378 1.00 0.00 H new ATOM 0 HB2 ALA A 56 13.183 3.847 -1.610 1.00 0.00 H new ATOM 0 HB3 ALA A 56 12.128 2.706 -2.478 1.00 0.00 H new ATOM 908 N PHE A 57 9.069 4.820 -3.269 1.00 0.00 N ATOM 909 CA PHE A 57 8.094 4.680 -4.414 1.00 0.00 C ATOM 910 C PHE A 57 8.517 5.584 -5.583 1.00 0.00 C ATOM 911 O PHE A 57 8.732 5.113 -6.685 1.00 0.00 O ATOM 912 CB PHE A 57 6.718 5.115 -3.884 1.00 0.00 C ATOM 913 CG PHE A 57 5.635 4.508 -4.745 1.00 0.00 C ATOM 914 CD1 PHE A 57 5.128 5.220 -5.838 1.00 0.00 C ATOM 915 CD2 PHE A 57 5.139 3.232 -4.449 1.00 0.00 C ATOM 916 CE1 PHE A 57 4.124 4.656 -6.636 1.00 0.00 C ATOM 917 CE2 PHE A 57 4.135 2.669 -5.247 1.00 0.00 C ATOM 918 CZ PHE A 57 3.628 3.381 -6.341 1.00 0.00 C ATOM 0 H PHE A 57 8.665 5.133 -2.386 1.00 0.00 H new ATOM 0 HA PHE A 57 8.067 3.653 -4.779 1.00 0.00 H new ATOM 0 HB2 PHE A 57 6.597 4.796 -2.849 1.00 0.00 H new ATOM 0 HB3 PHE A 57 6.639 6.202 -3.893 1.00 0.00 H new ATOM 0 HD1 PHE A 57 5.511 6.204 -6.066 1.00 0.00 H new ATOM 0 HD2 PHE A 57 5.531 2.682 -3.606 1.00 0.00 H new ATOM 0 HE1 PHE A 57 3.733 5.206 -7.479 1.00 0.00 H new ATOM 0 HE2 PHE A 57 3.752 1.685 -5.018 1.00 0.00 H new ATOM 0 HZ PHE A 57 2.855 2.946 -6.957 1.00 0.00 H new ATOM 928 N GLN A 58 8.640 6.877 -5.358 1.00 0.00 N ATOM 929 CA GLN A 58 9.047 7.794 -6.465 1.00 0.00 C ATOM 930 C GLN A 58 10.071 8.821 -5.957 1.00 0.00 C ATOM 931 O GLN A 58 9.736 9.968 -5.718 1.00 0.00 O ATOM 932 CB GLN A 58 7.756 8.489 -6.900 1.00 0.00 C ATOM 933 CG GLN A 58 7.149 7.747 -8.092 1.00 0.00 C ATOM 934 CD GLN A 58 6.182 8.676 -8.836 1.00 0.00 C ATOM 935 OE1 GLN A 58 6.601 9.643 -9.439 1.00 0.00 O ATOM 936 NE2 GLN A 58 4.895 8.426 -8.823 1.00 0.00 N ATOM 0 H GLN A 58 8.476 7.329 -4.459 1.00 0.00 H new ATOM 0 HA GLN A 58 9.519 7.260 -7.290 1.00 0.00 H new ATOM 0 HB2 GLN A 58 7.046 8.511 -6.073 1.00 0.00 H new ATOM 0 HB3 GLN A 58 7.962 9.525 -7.170 1.00 0.00 H new ATOM 0 HG2 GLN A 58 7.938 7.412 -8.765 1.00 0.00 H new ATOM 0 HG3 GLN A 58 6.623 6.856 -7.749 1.00 0.00 H new ATOM 0 HE21 GLN A 58 4.538 7.615 -8.318 1.00 0.00 H new ATOM 0 HE22 GLN A 58 4.251 9.043 -9.318 1.00 0.00 H new ATOM 945 N GLN A 59 11.317 8.426 -5.787 1.00 0.00 N ATOM 946 CA GLN A 59 12.348 9.391 -5.294 1.00 0.00 C ATOM 947 C GLN A 59 13.722 9.065 -5.904 1.00 0.00 C ATOM 948 O GLN A 59 14.313 9.889 -6.577 1.00 0.00 O ATOM 949 CB GLN A 59 12.376 9.199 -3.776 1.00 0.00 C ATOM 950 CG GLN A 59 12.499 10.562 -3.089 1.00 0.00 C ATOM 951 CD GLN A 59 11.226 11.379 -3.343 1.00 0.00 C ATOM 952 OE1 GLN A 59 11.230 12.286 -4.151 1.00 0.00 O ATOM 953 NE2 GLN A 59 10.127 11.100 -2.684 1.00 0.00 N ATOM 0 H GLN A 59 11.658 7.482 -5.968 1.00 0.00 H new ATOM 0 HA GLN A 59 12.116 10.419 -5.572 1.00 0.00 H new ATOM 0 HB2 GLN A 59 11.468 8.695 -3.446 1.00 0.00 H new ATOM 0 HB3 GLN A 59 13.214 8.562 -3.495 1.00 0.00 H new ATOM 0 HG2 GLN A 59 12.651 10.429 -2.018 1.00 0.00 H new ATOM 0 HG3 GLN A 59 13.369 11.096 -3.470 1.00 0.00 H new ATOM 0 HE21 GLN A 59 10.119 10.339 -2.005 1.00 0.00 H new ATOM 0 HE22 GLN A 59 9.280 11.644 -2.851 1.00 0.00 H new ATOM 962 N GLY A 60 14.237 7.871 -5.679 1.00 0.00 N ATOM 963 CA GLY A 60 15.567 7.510 -6.250 1.00 0.00 C ATOM 964 C GLY A 60 15.415 6.297 -7.180 1.00 0.00 C ATOM 965 O GLY A 60 15.693 6.383 -8.361 1.00 0.00 O ATOM 0 H GLY A 60 13.790 7.140 -5.126 1.00 0.00 H new ATOM 0 HA2 GLY A 60 15.979 8.355 -6.802 1.00 0.00 H new ATOM 0 HA3 GLY A 60 16.269 7.281 -5.448 1.00 0.00 H new ATOM 969 N LYS A 61 14.975 5.168 -6.662 1.00 0.00 N ATOM 970 CA LYS A 61 14.811 3.962 -7.528 1.00 0.00 C ATOM 971 C LYS A 61 13.552 3.190 -7.125 1.00 0.00 C ATOM 972 O LYS A 61 13.495 2.002 -7.400 1.00 0.00 O ATOM 973 CB LYS A 61 16.060 3.118 -7.275 1.00 0.00 C ATOM 974 CG LYS A 61 17.181 3.571 -8.212 1.00 0.00 C ATOM 975 CD LYS A 61 18.505 2.950 -7.764 1.00 0.00 C ATOM 976 CE LYS A 61 19.406 2.730 -8.983 1.00 0.00 C ATOM 977 NZ LYS A 61 20.710 2.281 -8.420 1.00 0.00 N ATOM 978 OXT LYS A 61 12.666 3.799 -6.549 1.00 0.00 O ATOM 0 H LYS A 61 14.725 5.036 -5.682 1.00 0.00 H new ATOM 0 HA LYS A 61 14.702 4.222 -8.581 1.00 0.00 H new ATOM 0 HB2 LYS A 61 16.376 3.220 -6.237 1.00 0.00 H new ATOM 0 HB3 LYS A 61 15.838 2.063 -7.439 1.00 0.00 H new ATOM 0 HG2 LYS A 61 16.956 3.273 -9.236 1.00 0.00 H new ATOM 0 HG3 LYS A 61 17.257 4.658 -8.206 1.00 0.00 H new ATOM 0 HD2 LYS A 61 19.000 3.603 -7.046 1.00 0.00 H new ATOM 0 HD3 LYS A 61 18.321 2.002 -7.259 1.00 0.00 H new ATOM 0 HE2 LYS A 61 18.986 1.981 -9.654 1.00 0.00 H new ATOM 0 HE3 LYS A 61 19.520 3.647 -9.561 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 21.382 2.109 -9.195 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 21.088 3.017 -7.790 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 20.571 1.402 -7.881 1.00 0.00 H new TER 992 LYS A 61 HETATM 993 ZN ZN A1062 -3.698 1.930 0.164 1.00 0.00 ZN