USER MOD reduce.3.24.130724 H: found=0, std=0, add=421, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 422 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 58 THR OG1 : rot -96:sc= 0.365 USER MOD Set 1.2: A 61 SER OG : rot -150:sc= -0.0499 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -1.88! C(o=-1.9!,f=-6.1!) USER MOD Single : A 18 THR OG1 : rot -26:sc=-0.00496 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 GLN : amide:sc= -3.13! C(o=-3.1!,f=-14!) USER MOD Single : A 35 GLN :FLIP amide:sc= 0.83 F(o=-0.84,f=0.83) USER MOD Single : A 37 LYS NZ :NH3+ 154:sc= -0.287 (180deg=-1.13) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 43 LYS NZ :NH3+ -123:sc= 0 (180deg=-0.0283) USER MOD Single : A 52 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 60 GLN : amide:sc= -0.064 X(o=-0.064,f=-0.3) USER MOD ----------------------------------------------------------------- ATOM 32 N GLU A 3 -12.016 -6.221 5.109 1.00 0.00 N ATOM 33 CA GLU A 3 -13.389 -5.990 5.639 1.00 0.00 C ATOM 34 C GLU A 3 -13.677 -4.494 5.665 1.00 0.00 C ATOM 35 O GLU A 3 -14.744 -4.047 5.296 1.00 0.00 O ATOM 36 CB GLU A 3 -13.494 -6.559 7.056 1.00 0.00 C ATOM 37 CG GLU A 3 -14.833 -7.281 7.221 1.00 0.00 C ATOM 38 CD GLU A 3 -15.730 -6.482 8.168 1.00 0.00 C ATOM 39 OE1 GLU A 3 -15.881 -5.292 7.946 1.00 0.00 O ATOM 40 OE2 GLU A 3 -16.252 -7.075 9.097 1.00 0.00 O ATOM 0 HA GLU A 3 -14.115 -6.488 4.997 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -12.672 -7.249 7.243 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -13.410 -5.756 7.788 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -15.319 -7.394 6.252 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -14.671 -8.284 7.616 1.00 0.00 H new ATOM 47 N CYS A 4 -12.728 -3.718 6.088 1.00 0.00 N ATOM 48 CA CYS A 4 -12.936 -2.249 6.128 1.00 0.00 C ATOM 49 C CYS A 4 -11.848 -1.567 5.305 1.00 0.00 C ATOM 50 O CYS A 4 -10.684 -1.908 5.385 1.00 0.00 O ATOM 51 CB CYS A 4 -12.883 -1.748 7.574 1.00 0.00 C ATOM 52 SG CYS A 4 -14.323 -2.360 8.490 1.00 0.00 S ATOM 0 H CYS A 4 -11.814 -4.037 6.409 1.00 0.00 H new ATOM 0 HA CYS A 4 -13.915 -2.012 5.712 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -11.965 -2.088 8.053 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -12.866 -0.658 7.590 1.00 0.00 H new ATOM 57 N ASP A 5 -12.220 -0.606 4.512 1.00 0.00 N ATOM 58 CA ASP A 5 -11.220 0.107 3.676 1.00 0.00 C ATOM 59 C ASP A 5 -10.925 1.465 4.314 1.00 0.00 C ATOM 60 O ASP A 5 -9.805 1.935 4.313 1.00 0.00 O ATOM 61 CB ASP A 5 -11.787 0.296 2.266 1.00 0.00 C ATOM 62 CG ASP A 5 -10.748 0.997 1.388 1.00 0.00 C ATOM 63 OD1 ASP A 5 -9.858 0.320 0.903 1.00 0.00 O ATOM 64 OD2 ASP A 5 -10.861 2.200 1.218 1.00 0.00 O ATOM 0 H ASP A 5 -13.181 -0.281 4.406 1.00 0.00 H new ATOM 0 HA ASP A 5 -10.297 -0.470 3.612 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -12.050 -0.670 1.836 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -12.702 0.886 2.307 1.00 0.00 H new ATOM 69 N CYS A 6 -11.925 2.088 4.877 1.00 0.00 N ATOM 70 CA CYS A 6 -11.710 3.411 5.538 1.00 0.00 C ATOM 71 C CYS A 6 -12.506 3.454 6.844 1.00 0.00 C ATOM 72 O CYS A 6 -13.621 2.977 6.917 1.00 0.00 O ATOM 73 CB CYS A 6 -12.185 4.545 4.623 1.00 0.00 C ATOM 74 SG CYS A 6 -11.943 4.084 2.890 1.00 0.00 S ATOM 0 H CYS A 6 -12.883 1.739 4.909 1.00 0.00 H new ATOM 0 HA CYS A 6 -10.647 3.539 5.741 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -13.238 4.756 4.808 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -11.633 5.458 4.845 1.00 0.00 H new ATOM 79 N SER A 7 -11.945 4.022 7.876 1.00 0.00 N ATOM 80 CA SER A 7 -12.677 4.093 9.173 1.00 0.00 C ATOM 81 C SER A 7 -13.473 5.399 9.239 1.00 0.00 C ATOM 82 O SER A 7 -13.917 5.814 10.291 1.00 0.00 O ATOM 83 CB SER A 7 -11.674 4.047 10.327 1.00 0.00 C ATOM 84 OG SER A 7 -10.835 5.193 10.268 1.00 0.00 O ATOM 0 H SER A 7 -11.014 4.439 7.878 1.00 0.00 H new ATOM 0 HA SER A 7 -13.360 3.247 9.252 1.00 0.00 H new ATOM 0 HB2 SER A 7 -12.201 4.017 11.281 1.00 0.00 H new ATOM 0 HB3 SER A 7 -11.074 3.139 10.266 1.00 0.00 H new ATOM 0 HG SER A 7 -10.193 5.167 11.008 1.00 0.00 H new ATOM 90 N SER A 8 -13.657 6.048 8.122 1.00 0.00 N ATOM 91 CA SER A 8 -14.423 7.326 8.119 1.00 0.00 C ATOM 92 C SER A 8 -15.862 7.059 7.654 1.00 0.00 C ATOM 93 O SER A 8 -16.079 6.676 6.521 1.00 0.00 O ATOM 94 CB SER A 8 -13.756 8.309 7.157 1.00 0.00 C ATOM 95 OG SER A 8 -12.505 8.718 7.695 1.00 0.00 O ATOM 0 H SER A 8 -13.310 5.748 7.211 1.00 0.00 H new ATOM 0 HA SER A 8 -14.437 7.746 9.125 1.00 0.00 H new ATOM 0 HB2 SER A 8 -13.610 7.841 6.184 1.00 0.00 H new ATOM 0 HB3 SER A 8 -14.399 9.176 7.001 1.00 0.00 H new ATOM 0 HG SER A 8 -12.074 9.347 7.079 1.00 0.00 H new ATOM 101 N PRO A 9 -16.806 7.270 8.540 1.00 0.00 N ATOM 102 CA PRO A 9 -18.234 7.058 8.239 1.00 0.00 C ATOM 103 C PRO A 9 -18.781 8.223 7.408 1.00 0.00 C ATOM 104 O PRO A 9 -19.944 8.256 7.057 1.00 0.00 O ATOM 105 CB PRO A 9 -18.891 7.015 9.621 1.00 0.00 C ATOM 106 CG PRO A 9 -17.931 7.753 10.584 1.00 0.00 C ATOM 107 CD PRO A 9 -16.543 7.738 9.916 1.00 0.00 C ATOM 0 HA PRO A 9 -18.422 6.155 7.657 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -19.868 7.497 9.602 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -19.050 5.986 9.944 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -18.267 8.775 10.758 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -17.900 7.258 11.555 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -16.089 8.729 9.919 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -15.857 7.071 10.439 1.00 0.00 H new ATOM 115 N GLU A 10 -17.948 9.175 7.088 1.00 0.00 N ATOM 116 CA GLU A 10 -18.411 10.334 6.277 1.00 0.00 C ATOM 117 C GLU A 10 -17.512 10.476 5.048 1.00 0.00 C ATOM 118 O GLU A 10 -17.325 11.556 4.522 1.00 0.00 O ATOM 119 CB GLU A 10 -18.330 11.609 7.120 1.00 0.00 C ATOM 120 CG GLU A 10 -16.912 11.760 7.676 1.00 0.00 C ATOM 121 CD GLU A 10 -16.612 13.241 7.915 1.00 0.00 C ATOM 122 OE1 GLU A 10 -17.187 14.062 7.218 1.00 0.00 O ATOM 123 OE2 GLU A 10 -15.812 13.529 8.790 1.00 0.00 O ATOM 0 H GLU A 10 -16.964 9.199 7.355 1.00 0.00 H new ATOM 0 HA GLU A 10 -19.442 10.175 5.961 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -18.589 12.477 6.513 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -19.050 11.565 7.937 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -16.814 11.203 8.608 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -16.189 11.340 6.977 1.00 0.00 H new ATOM 130 N ASN A 11 -16.951 9.391 4.590 1.00 0.00 N ATOM 131 CA ASN A 11 -16.059 9.454 3.399 1.00 0.00 C ATOM 132 C ASN A 11 -16.841 9.016 2.156 1.00 0.00 C ATOM 133 O ASN A 11 -17.572 8.046 2.200 1.00 0.00 O ATOM 134 CB ASN A 11 -14.876 8.503 3.608 1.00 0.00 C ATOM 135 CG ASN A 11 -13.585 9.163 3.119 1.00 0.00 C ATOM 136 OD1 ASN A 11 -13.526 10.365 2.953 1.00 0.00 O ATOM 137 ND2 ASN A 11 -12.537 8.419 2.882 1.00 0.00 N ATOM 0 H ASN A 11 -17.073 8.461 4.991 1.00 0.00 H new ATOM 0 HA ASN A 11 -15.697 10.473 3.265 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -14.786 8.246 4.664 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -15.046 7.572 3.067 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -11.670 8.848 2.558 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -12.586 7.410 3.021 1.00 0.00 H new ATOM 144 N PRO A 12 -16.659 9.736 1.077 1.00 0.00 N ATOM 145 CA PRO A 12 -17.331 9.432 -0.198 1.00 0.00 C ATOM 146 C PRO A 12 -16.616 8.266 -0.882 1.00 0.00 C ATOM 147 O PRO A 12 -17.180 7.559 -1.693 1.00 0.00 O ATOM 148 CB PRO A 12 -17.178 10.723 -1.005 1.00 0.00 C ATOM 149 CG PRO A 12 -15.968 11.474 -0.399 1.00 0.00 C ATOM 150 CD PRO A 12 -15.769 10.914 1.023 1.00 0.00 C ATOM 0 HA PRO A 12 -18.375 9.139 -0.087 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -17.011 10.505 -2.060 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -18.082 11.329 -0.944 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -15.074 11.321 -1.004 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -16.153 12.548 -0.370 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -14.730 10.636 1.200 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -16.036 11.650 1.782 1.00 0.00 H new ATOM 158 N CYS A 13 -15.371 8.064 -0.547 1.00 0.00 N ATOM 159 CA CYS A 13 -14.594 6.953 -1.152 1.00 0.00 C ATOM 160 C CYS A 13 -14.837 5.669 -0.358 1.00 0.00 C ATOM 161 O CYS A 13 -14.311 4.623 -0.679 1.00 0.00 O ATOM 162 CB CYS A 13 -13.110 7.312 -1.102 1.00 0.00 C ATOM 163 SG CYS A 13 -12.520 7.685 -2.767 1.00 0.00 S ATOM 0 H CYS A 13 -14.856 8.630 0.128 1.00 0.00 H new ATOM 0 HA CYS A 13 -14.905 6.798 -2.185 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -12.955 8.171 -0.450 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -12.539 6.485 -0.680 1.00 0.00 H new ATOM 168 N CYS A 14 -15.625 5.737 0.681 1.00 0.00 N ATOM 169 CA CYS A 14 -15.887 4.511 1.484 1.00 0.00 C ATOM 170 C CYS A 14 -17.331 4.494 1.972 1.00 0.00 C ATOM 171 O CYS A 14 -17.977 5.515 2.100 1.00 0.00 O ATOM 172 CB CYS A 14 -14.934 4.466 2.677 1.00 0.00 C ATOM 173 SG CYS A 14 -13.681 3.192 2.386 1.00 0.00 S ATOM 0 H CYS A 14 -16.095 6.582 1.006 1.00 0.00 H new ATOM 0 HA CYS A 14 -15.722 3.636 0.856 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -14.458 5.437 2.815 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -15.486 4.249 3.591 1.00 0.00 H new ATOM 178 N ASP A 15 -17.840 3.324 2.232 1.00 0.00 N ATOM 179 CA ASP A 15 -19.241 3.196 2.699 1.00 0.00 C ATOM 180 C ASP A 15 -19.256 2.841 4.187 1.00 0.00 C ATOM 181 O ASP A 15 -18.566 1.941 4.626 1.00 0.00 O ATOM 182 CB ASP A 15 -19.917 2.078 1.910 1.00 0.00 C ATOM 183 CG ASP A 15 -21.398 2.410 1.710 1.00 0.00 C ATOM 184 OD1 ASP A 15 -22.040 2.773 2.681 1.00 0.00 O ATOM 185 OD2 ASP A 15 -21.863 2.295 0.588 1.00 0.00 O ATOM 0 H ASP A 15 -17.336 2.442 2.139 1.00 0.00 H new ATOM 0 HA ASP A 15 -19.769 4.138 2.548 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -19.428 1.955 0.944 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -19.815 1.132 2.441 1.00 0.00 H new ATOM 190 N ALA A 16 -20.041 3.536 4.963 1.00 0.00 N ATOM 191 CA ALA A 16 -20.104 3.234 6.419 1.00 0.00 C ATOM 192 C ALA A 16 -20.905 1.948 6.631 1.00 0.00 C ATOM 193 O ALA A 16 -20.710 1.234 7.595 1.00 0.00 O ATOM 194 CB ALA A 16 -20.789 4.389 7.153 1.00 0.00 C ATOM 0 H ALA A 16 -20.641 4.300 4.651 1.00 0.00 H new ATOM 0 HA ALA A 16 -19.095 3.107 6.810 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -20.835 4.167 8.219 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -20.221 5.306 6.998 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -21.800 4.518 6.766 1.00 0.00 H new ATOM 200 N ALA A 17 -21.805 1.647 5.734 1.00 0.00 N ATOM 201 CA ALA A 17 -22.618 0.407 5.881 1.00 0.00 C ATOM 202 C ALA A 17 -21.695 -0.811 5.869 1.00 0.00 C ATOM 203 O ALA A 17 -21.821 -1.705 6.682 1.00 0.00 O ATOM 204 CB ALA A 17 -23.611 0.307 4.720 1.00 0.00 C ATOM 0 H ALA A 17 -22.012 2.206 4.906 1.00 0.00 H new ATOM 0 HA ALA A 17 -23.164 0.440 6.824 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -24.206 -0.600 4.827 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -24.269 1.176 4.728 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -23.066 0.274 3.777 1.00 0.00 H new ATOM 210 N THR A 18 -20.764 -0.853 4.955 1.00 0.00 N ATOM 211 CA THR A 18 -19.833 -2.015 4.896 1.00 0.00 C ATOM 212 C THR A 18 -18.418 -1.549 5.246 1.00 0.00 C ATOM 213 O THR A 18 -17.454 -2.249 5.022 1.00 0.00 O ATOM 214 CB THR A 18 -19.848 -2.613 3.486 1.00 0.00 C ATOM 215 OG1 THR A 18 -18.963 -3.723 3.434 1.00 0.00 O ATOM 216 CG2 THR A 18 -19.405 -1.557 2.475 1.00 0.00 C ATOM 0 H THR A 18 -20.608 -0.134 4.248 1.00 0.00 H new ATOM 0 HA THR A 18 -20.151 -2.775 5.610 1.00 0.00 H new ATOM 0 HB THR A 18 -20.858 -2.942 3.243 1.00 0.00 H new ATOM 0 HG1 THR A 18 -18.268 -3.620 4.118 1.00 0.00 H new ATOM 0 HG21 THR A 18 -19.417 -1.985 1.473 1.00 0.00 H new ATOM 0 HG22 THR A 18 -20.086 -0.707 2.514 1.00 0.00 H new ATOM 0 HG23 THR A 18 -18.395 -1.224 2.716 1.00 0.00 H new ATOM 224 N CYS A 19 -18.296 -0.369 5.799 1.00 0.00 N ATOM 225 CA CYS A 19 -16.955 0.168 6.186 1.00 0.00 C ATOM 226 C CYS A 19 -15.926 -0.090 5.080 1.00 0.00 C ATOM 227 O CYS A 19 -14.740 -0.154 5.335 1.00 0.00 O ATOM 228 CB CYS A 19 -16.488 -0.476 7.503 1.00 0.00 C ATOM 229 SG CYS A 19 -15.872 -2.154 7.207 1.00 0.00 S ATOM 0 H CYS A 19 -19.078 0.253 6.002 1.00 0.00 H new ATOM 0 HA CYS A 19 -17.044 1.245 6.328 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -15.703 0.132 7.953 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -17.315 -0.506 8.213 1.00 0.00 H new ATOM 234 N LYS A 20 -16.356 -0.228 3.856 1.00 0.00 N ATOM 235 CA LYS A 20 -15.376 -0.472 2.755 1.00 0.00 C ATOM 236 C LYS A 20 -15.436 0.673 1.746 1.00 0.00 C ATOM 237 O LYS A 20 -16.052 1.692 1.985 1.00 0.00 O ATOM 238 CB LYS A 20 -15.691 -1.789 2.048 1.00 0.00 C ATOM 239 CG LYS A 20 -15.401 -2.958 2.991 1.00 0.00 C ATOM 240 CD LYS A 20 -16.172 -4.196 2.527 1.00 0.00 C ATOM 241 CE LYS A 20 -15.182 -5.284 2.107 1.00 0.00 C ATOM 242 NZ LYS A 20 -15.813 -6.163 1.082 1.00 0.00 N ATOM 0 H LYS A 20 -17.334 -0.183 3.570 1.00 0.00 H new ATOM 0 HA LYS A 20 -14.376 -0.528 3.184 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -16.736 -1.807 1.740 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -15.090 -1.881 1.143 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -14.332 -3.168 3.007 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -15.690 -2.697 4.009 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -16.812 -4.562 3.330 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -16.824 -3.940 1.692 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -14.276 -4.830 1.704 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -14.885 -5.874 2.974 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -15.140 -6.902 0.797 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -16.665 -6.606 1.482 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -16.075 -5.595 0.251 1.00 0.00 H new ATOM 256 N LEU A 21 -14.796 0.517 0.619 1.00 0.00 N ATOM 257 CA LEU A 21 -14.815 1.603 -0.396 1.00 0.00 C ATOM 258 C LEU A 21 -16.239 1.806 -0.906 1.00 0.00 C ATOM 259 O LEU A 21 -17.009 0.874 -1.025 1.00 0.00 O ATOM 260 CB LEU A 21 -13.912 1.239 -1.570 1.00 0.00 C ATOM 261 CG LEU A 21 -12.475 1.641 -1.245 1.00 0.00 C ATOM 262 CD1 LEU A 21 -11.511 0.619 -1.844 1.00 0.00 C ATOM 263 CD2 LEU A 21 -12.188 3.021 -1.835 1.00 0.00 C ATOM 0 H LEU A 21 -14.263 -0.313 0.360 1.00 0.00 H new ATOM 0 HA LEU A 21 -14.454 2.522 0.067 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -13.967 0.168 -1.767 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -14.248 1.747 -2.474 1.00 0.00 H new ATOM 0 HG LEU A 21 -12.342 1.673 -0.164 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -10.486 0.906 -1.612 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -11.716 -0.365 -1.423 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -11.642 0.585 -2.926 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -11.163 3.309 -1.604 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -12.321 2.989 -2.916 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -12.875 3.750 -1.406 1.00 0.00 H new ATOM 275 N ARG A 22 -16.592 3.021 -1.209 1.00 0.00 N ATOM 276 CA ARG A 22 -17.964 3.297 -1.715 1.00 0.00 C ATOM 277 C ARG A 22 -17.982 3.203 -3.246 1.00 0.00 C ATOM 278 O ARG A 22 -18.758 2.451 -3.803 1.00 0.00 O ATOM 279 CB ARG A 22 -18.404 4.695 -1.273 1.00 0.00 C ATOM 280 CG ARG A 22 -19.663 4.590 -0.410 1.00 0.00 C ATOM 281 CD ARG A 22 -20.382 5.940 -0.397 1.00 0.00 C ATOM 282 NE ARG A 22 -21.431 5.936 0.661 1.00 0.00 N ATOM 283 CZ ARG A 22 -22.396 6.815 0.624 1.00 0.00 C ATOM 284 NH1 ARG A 22 -23.128 6.933 -0.448 1.00 0.00 N ATOM 285 NH2 ARG A 22 -22.626 7.575 1.659 1.00 0.00 N ATOM 0 H ARG A 22 -15.988 3.839 -1.128 1.00 0.00 H new ATOM 0 HA ARG A 22 -18.654 2.559 -1.306 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -17.605 5.177 -0.710 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -18.600 5.318 -2.146 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -20.324 3.817 -0.803 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -19.398 4.297 0.606 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -19.668 6.742 -0.212 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -20.833 6.133 -1.370 1.00 0.00 H new ATOM 0 HE ARG A 22 -21.395 5.248 1.413 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -22.947 6.339 -1.257 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -23.882 7.619 -0.478 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -22.052 7.483 2.497 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -23.380 8.262 1.630 1.00 0.00 H new ATOM 299 N PRO A 23 -17.130 3.967 -3.891 1.00 0.00 N ATOM 300 CA PRO A 23 -17.040 3.980 -5.360 1.00 0.00 C ATOM 301 C PRO A 23 -16.196 2.801 -5.855 1.00 0.00 C ATOM 302 O PRO A 23 -15.937 1.862 -5.128 1.00 0.00 O ATOM 303 CB PRO A 23 -16.343 5.307 -5.665 1.00 0.00 C ATOM 304 CG PRO A 23 -15.569 5.699 -4.383 1.00 0.00 C ATOM 305 CD PRO A 23 -16.184 4.890 -3.226 1.00 0.00 C ATOM 0 HA PRO A 23 -18.010 3.888 -5.848 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -15.665 5.204 -6.512 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -17.069 6.075 -5.930 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -14.507 5.476 -4.489 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -15.652 6.769 -4.193 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -15.420 4.346 -2.671 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -16.694 5.538 -2.514 1.00 0.00 H new ATOM 313 N GLY A 24 -15.758 2.848 -7.084 1.00 0.00 N ATOM 314 CA GLY A 24 -14.923 1.738 -7.622 1.00 0.00 C ATOM 315 C GLY A 24 -13.451 2.026 -7.318 1.00 0.00 C ATOM 316 O GLY A 24 -12.559 1.459 -7.917 1.00 0.00 O ATOM 0 H GLY A 24 -15.943 3.608 -7.739 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -15.221 0.791 -7.172 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -15.073 1.642 -8.697 1.00 0.00 H new ATOM 320 N ALA A 25 -13.194 2.908 -6.391 1.00 0.00 N ATOM 321 CA ALA A 25 -11.786 3.243 -6.042 1.00 0.00 C ATOM 322 C ALA A 25 -11.113 2.034 -5.384 1.00 0.00 C ATOM 323 O ALA A 25 -11.771 1.120 -4.927 1.00 0.00 O ATOM 324 CB ALA A 25 -11.779 4.423 -5.070 1.00 0.00 C ATOM 0 H ALA A 25 -13.903 3.413 -5.859 1.00 0.00 H new ATOM 0 HA ALA A 25 -11.239 3.507 -6.947 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -10.751 4.674 -4.810 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -12.255 5.284 -5.539 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -12.326 4.154 -4.167 1.00 0.00 H new ATOM 330 N GLN A 26 -9.808 2.019 -5.332 1.00 0.00 N ATOM 331 CA GLN A 26 -9.098 0.867 -4.705 1.00 0.00 C ATOM 332 C GLN A 26 -8.938 1.114 -3.204 1.00 0.00 C ATOM 333 O GLN A 26 -8.949 0.195 -2.410 1.00 0.00 O ATOM 334 CB GLN A 26 -7.715 0.713 -5.343 1.00 0.00 C ATOM 335 CG GLN A 26 -7.711 -0.500 -6.275 1.00 0.00 C ATOM 336 CD GLN A 26 -6.631 -0.317 -7.342 1.00 0.00 C ATOM 337 OE1 GLN A 26 -5.848 0.610 -7.280 1.00 0.00 O ATOM 338 NE2 GLN A 26 -6.552 -1.170 -8.328 1.00 0.00 N ATOM 0 H GLN A 26 -9.203 2.755 -5.697 1.00 0.00 H new ATOM 0 HA GLN A 26 -9.678 -0.042 -4.862 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -7.459 1.614 -5.901 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -6.958 0.591 -4.568 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -7.524 -1.410 -5.705 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -8.687 -0.614 -6.746 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -7.208 -1.949 -8.382 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -5.834 -1.057 -9.044 1.00 0.00 H new ATOM 347 N CYS A 27 -8.784 2.348 -2.809 1.00 0.00 N ATOM 348 CA CYS A 27 -8.621 2.654 -1.361 1.00 0.00 C ATOM 349 C CYS A 27 -9.146 4.069 -1.089 1.00 0.00 C ATOM 350 O CYS A 27 -8.972 4.965 -1.888 1.00 0.00 O ATOM 351 CB CYS A 27 -7.125 2.510 -0.988 1.00 0.00 C ATOM 352 SG CYS A 27 -6.429 4.050 -0.315 1.00 0.00 S ATOM 0 H CYS A 27 -8.764 3.158 -3.428 1.00 0.00 H new ATOM 0 HA CYS A 27 -9.193 1.960 -0.745 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -7.011 1.712 -0.255 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -6.560 2.214 -1.872 1.00 0.00 H new ATOM 357 N GLY A 28 -9.770 4.280 0.037 1.00 0.00 N ATOM 358 CA GLY A 28 -10.288 5.638 0.357 1.00 0.00 C ATOM 359 C GLY A 28 -9.191 6.441 1.033 1.00 0.00 C ATOM 360 O GLY A 28 -9.167 7.655 0.974 1.00 0.00 O ATOM 0 H GLY A 28 -9.943 3.570 0.749 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -10.615 6.140 -0.554 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -11.157 5.565 1.010 1.00 0.00 H new ATOM 364 N GLU A 29 -8.285 5.779 1.681 1.00 0.00 N ATOM 365 CA GLU A 29 -7.197 6.511 2.364 1.00 0.00 C ATOM 366 C GLU A 29 -5.920 5.665 2.363 1.00 0.00 C ATOM 367 O GLU A 29 -5.966 4.452 2.397 1.00 0.00 O ATOM 368 CB GLU A 29 -7.637 6.804 3.792 1.00 0.00 C ATOM 369 CG GLU A 29 -7.716 5.498 4.584 1.00 0.00 C ATOM 370 CD GLU A 29 -6.628 5.480 5.656 1.00 0.00 C ATOM 371 OE1 GLU A 29 -5.584 6.067 5.423 1.00 0.00 O ATOM 372 OE2 GLU A 29 -6.855 4.877 6.693 1.00 0.00 O ATOM 0 H GLU A 29 -8.251 4.763 1.767 1.00 0.00 H new ATOM 0 HA GLU A 29 -6.988 7.446 1.844 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -6.933 7.487 4.267 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -8.608 7.299 3.790 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -8.698 5.401 5.047 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -7.594 4.647 3.914 1.00 0.00 H new ATOM 379 N GLY A 30 -4.777 6.297 2.329 1.00 0.00 N ATOM 380 CA GLY A 30 -3.499 5.527 2.331 1.00 0.00 C ATOM 381 C GLY A 30 -2.364 6.412 1.830 1.00 0.00 C ATOM 382 O GLY A 30 -2.535 7.223 0.942 1.00 0.00 O ATOM 0 H GLY A 30 -4.673 7.311 2.300 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -3.279 5.172 3.338 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -3.593 4.646 1.696 1.00 0.00 H new ATOM 386 N LEU A 31 -1.199 6.253 2.388 1.00 0.00 N ATOM 387 CA LEU A 31 -0.048 7.078 1.938 1.00 0.00 C ATOM 388 C LEU A 31 0.264 6.755 0.475 1.00 0.00 C ATOM 389 O LEU A 31 1.020 7.450 -0.177 1.00 0.00 O ATOM 390 CB LEU A 31 1.204 6.827 2.802 1.00 0.00 C ATOM 391 CG LEU A 31 1.353 5.366 3.235 1.00 0.00 C ATOM 392 CD1 LEU A 31 0.547 5.112 4.510 1.00 0.00 C ATOM 393 CD2 LEU A 31 0.898 4.428 2.113 1.00 0.00 C ATOM 0 H LEU A 31 -0.994 5.589 3.135 1.00 0.00 H new ATOM 0 HA LEU A 31 -0.321 8.128 2.043 1.00 0.00 H new ATOM 0 HB2 LEU A 31 2.090 7.126 2.242 1.00 0.00 H new ATOM 0 HB3 LEU A 31 1.159 7.460 3.689 1.00 0.00 H new ATOM 0 HG LEU A 31 2.404 5.166 3.442 1.00 0.00 H new ATOM 0 HD11 LEU A 31 0.659 4.070 4.810 1.00 0.00 H new ATOM 0 HD12 LEU A 31 0.912 5.760 5.307 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -0.506 5.324 4.323 1.00 0.00 H new ATOM 0 HD21 LEU A 31 1.010 3.393 2.436 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -0.148 4.623 1.877 1.00 0.00 H new ATOM 0 HD23 LEU A 31 1.508 4.599 1.226 1.00 0.00 H new ATOM 405 N CYS A 32 -0.312 5.707 -0.048 1.00 0.00 N ATOM 406 CA CYS A 32 -0.050 5.340 -1.468 1.00 0.00 C ATOM 407 C CYS A 32 -1.373 5.283 -2.231 1.00 0.00 C ATOM 408 O CYS A 32 -1.633 4.360 -2.978 1.00 0.00 O ATOM 409 CB CYS A 32 0.641 3.976 -1.520 1.00 0.00 C ATOM 410 SG CYS A 32 2.420 4.199 -1.277 1.00 0.00 S ATOM 0 H CYS A 32 -0.954 5.088 0.448 1.00 0.00 H new ATOM 0 HA CYS A 32 0.596 6.088 -1.928 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.236 3.321 -0.749 1.00 0.00 H new ATOM 0 HB3 CYS A 32 0.451 3.495 -2.479 1.00 0.00 H new ATOM 415 N CYS A 33 -2.214 6.263 -2.043 1.00 0.00 N ATOM 416 CA CYS A 33 -3.526 6.268 -2.747 1.00 0.00 C ATOM 417 C CYS A 33 -3.740 7.609 -3.452 1.00 0.00 C ATOM 418 O CYS A 33 -3.969 8.623 -2.823 1.00 0.00 O ATOM 419 CB CYS A 33 -4.636 6.040 -1.724 1.00 0.00 C ATOM 420 SG CYS A 33 -4.704 4.282 -1.333 1.00 0.00 S ATOM 0 H CYS A 33 -2.048 7.062 -1.431 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.542 5.475 -3.495 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -4.445 6.621 -0.822 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -5.593 6.376 -2.123 1.00 0.00 H new ATOM 425 N GLU A 34 -3.674 7.619 -4.757 1.00 0.00 N ATOM 426 CA GLU A 34 -3.883 8.890 -5.508 1.00 0.00 C ATOM 427 C GLU A 34 -5.217 8.813 -6.253 1.00 0.00 C ATOM 428 O GLU A 34 -5.391 8.007 -7.143 1.00 0.00 O ATOM 429 CB GLU A 34 -2.743 9.082 -6.512 1.00 0.00 C ATOM 430 CG GLU A 34 -3.102 10.204 -7.488 1.00 0.00 C ATOM 431 CD GLU A 34 -3.560 11.436 -6.704 1.00 0.00 C ATOM 432 OE1 GLU A 34 -2.888 11.791 -5.749 1.00 0.00 O ATOM 433 OE2 GLU A 34 -4.574 12.006 -7.074 1.00 0.00 O ATOM 0 H GLU A 34 -3.484 6.801 -5.335 1.00 0.00 H new ATOM 0 HA GLU A 34 -3.897 9.732 -4.816 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -1.819 9.325 -5.987 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -2.565 8.155 -7.057 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -2.239 10.453 -8.106 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -3.892 9.875 -8.163 1.00 0.00 H new ATOM 440 N GLN A 35 -6.162 9.638 -5.886 1.00 0.00 N ATOM 441 CA GLN A 35 -7.492 9.606 -6.559 1.00 0.00 C ATOM 442 C GLN A 35 -8.286 8.406 -6.028 1.00 0.00 C ATOM 443 O GLN A 35 -9.199 7.918 -6.663 1.00 0.00 O ATOM 444 CB GLN A 35 -7.299 9.522 -8.090 1.00 0.00 C ATOM 445 CG GLN A 35 -7.493 8.086 -8.607 1.00 0.00 C ATOM 446 CD GLN A 35 -6.565 7.845 -9.800 1.00 0.00 C ATOM 447 OE1 GLN A 35 -7.049 7.910 -11.010 1.00 0.00 O flip ATOM 448 NE2 GLN A 35 -5.389 7.594 -9.627 1.00 0.00 N flip ATOM 0 H GLN A 35 -6.069 10.334 -5.147 1.00 0.00 H new ATOM 0 HA GLN A 35 -8.050 10.517 -6.343 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -8.008 10.186 -8.584 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -6.300 9.872 -8.351 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -7.277 7.370 -7.814 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -8.531 7.931 -8.902 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -5.012 7.544 -8.681 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -4.778 7.434 -10.428 1.00 0.00 H new ATOM 457 N CYS A 36 -7.931 7.931 -4.866 1.00 0.00 N ATOM 458 CA CYS A 36 -8.643 6.763 -4.278 1.00 0.00 C ATOM 459 C CYS A 36 -8.157 5.475 -4.945 1.00 0.00 C ATOM 460 O CYS A 36 -8.694 4.409 -4.721 1.00 0.00 O ATOM 461 CB CYS A 36 -10.151 6.909 -4.492 1.00 0.00 C ATOM 462 SG CYS A 36 -11.007 6.377 -2.995 1.00 0.00 S ATOM 0 H CYS A 36 -7.173 8.305 -4.295 1.00 0.00 H new ATOM 0 HA CYS A 36 -8.434 6.721 -3.209 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -10.401 7.945 -4.721 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -10.471 6.308 -5.343 1.00 0.00 H new ATOM 467 N LYS A 37 -7.142 5.561 -5.758 1.00 0.00 N ATOM 468 CA LYS A 37 -6.626 4.339 -6.431 1.00 0.00 C ATOM 469 C LYS A 37 -5.294 3.935 -5.806 1.00 0.00 C ATOM 470 O LYS A 37 -4.613 4.735 -5.197 1.00 0.00 O ATOM 471 CB LYS A 37 -6.425 4.621 -7.923 1.00 0.00 C ATOM 472 CG LYS A 37 -6.824 3.387 -8.734 1.00 0.00 C ATOM 473 CD LYS A 37 -7.546 3.823 -10.010 1.00 0.00 C ATOM 474 CE LYS A 37 -8.053 2.589 -10.757 1.00 0.00 C ATOM 475 NZ LYS A 37 -8.902 1.771 -9.846 1.00 0.00 N ATOM 0 H LYS A 37 -6.648 6.424 -5.985 1.00 0.00 H new ATOM 0 HA LYS A 37 -7.345 3.529 -6.308 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -7.026 5.478 -8.226 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -5.384 4.877 -8.119 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -5.939 2.803 -8.986 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -7.472 2.743 -8.140 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -8.380 4.479 -9.762 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -6.870 4.394 -10.646 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -8.627 2.891 -11.633 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -7.211 1.997 -11.116 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -9.579 1.216 -10.407 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -8.299 1.127 -9.295 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -9.421 2.398 -9.198 1.00 0.00 H new ATOM 489 N PHE A 38 -4.913 2.696 -5.955 1.00 0.00 N ATOM 490 CA PHE A 38 -3.622 2.246 -5.374 1.00 0.00 C ATOM 491 C PHE A 38 -2.482 2.935 -6.122 1.00 0.00 C ATOM 492 O PHE A 38 -2.469 2.991 -7.336 1.00 0.00 O ATOM 493 CB PHE A 38 -3.480 0.730 -5.535 1.00 0.00 C ATOM 494 CG PHE A 38 -4.356 0.012 -4.533 1.00 0.00 C ATOM 495 CD1 PHE A 38 -4.403 0.445 -3.202 1.00 0.00 C ATOM 496 CD2 PHE A 38 -5.114 -1.094 -4.937 1.00 0.00 C ATOM 497 CE1 PHE A 38 -5.211 -0.230 -2.277 1.00 0.00 C ATOM 498 CE2 PHE A 38 -5.921 -1.767 -4.012 1.00 0.00 C ATOM 499 CZ PHE A 38 -5.968 -1.335 -2.682 1.00 0.00 C ATOM 0 H PHE A 38 -5.440 1.979 -6.453 1.00 0.00 H new ATOM 0 HA PHE A 38 -3.590 2.500 -4.314 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -3.758 0.437 -6.547 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -2.439 0.438 -5.394 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -3.818 1.297 -2.889 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -5.076 -1.428 -5.963 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -5.249 0.103 -1.250 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -6.507 -2.619 -4.325 1.00 0.00 H new ATOM 0 HZ PHE A 38 -6.589 -1.855 -1.967 1.00 0.00 H new ATOM 509 N SER A 39 -1.526 3.461 -5.414 1.00 0.00 N ATOM 510 CA SER A 39 -0.391 4.142 -6.099 1.00 0.00 C ATOM 511 C SER A 39 0.453 3.093 -6.822 1.00 0.00 C ATOM 512 O SER A 39 0.226 1.906 -6.695 1.00 0.00 O ATOM 513 CB SER A 39 0.475 4.870 -5.069 1.00 0.00 C ATOM 514 OG SER A 39 -0.016 6.193 -4.894 1.00 0.00 O ATOM 0 H SER A 39 -1.479 3.451 -4.395 1.00 0.00 H new ATOM 0 HA SER A 39 -0.778 4.867 -6.815 1.00 0.00 H new ATOM 0 HB2 SER A 39 0.458 4.335 -4.120 1.00 0.00 H new ATOM 0 HB3 SER A 39 1.513 4.896 -5.402 1.00 0.00 H new ATOM 0 HG SER A 39 0.535 6.662 -4.233 1.00 0.00 H new ATOM 520 N ARG A 40 1.420 3.518 -7.585 1.00 0.00 N ATOM 521 CA ARG A 40 2.269 2.540 -8.318 1.00 0.00 C ATOM 522 C ARG A 40 3.211 1.844 -7.334 1.00 0.00 C ATOM 523 O ARG A 40 3.485 2.345 -6.263 1.00 0.00 O ATOM 524 CB ARG A 40 3.089 3.277 -9.380 1.00 0.00 C ATOM 525 CG ARG A 40 2.156 4.143 -10.230 1.00 0.00 C ATOM 526 CD ARG A 40 2.935 5.328 -10.803 1.00 0.00 C ATOM 527 NE ARG A 40 2.335 6.601 -10.313 1.00 0.00 N ATOM 528 CZ ARG A 40 2.623 7.728 -10.905 1.00 0.00 C ATOM 529 NH1 ARG A 40 3.803 8.262 -10.752 1.00 0.00 N ATOM 530 NH2 ARG A 40 1.730 8.322 -11.648 1.00 0.00 N ATOM 0 H ARG A 40 1.659 4.499 -7.733 1.00 0.00 H new ATOM 0 HA ARG A 40 1.636 1.795 -8.800 1.00 0.00 H new ATOM 0 HB2 ARG A 40 3.847 3.899 -8.904 1.00 0.00 H new ATOM 0 HB3 ARG A 40 3.615 2.561 -10.012 1.00 0.00 H new ATOM 0 HG2 ARG A 40 1.730 3.550 -11.039 1.00 0.00 H new ATOM 0 HG3 ARG A 40 1.323 4.501 -9.624 1.00 0.00 H new ATOM 0 HD2 ARG A 40 3.981 5.268 -10.504 1.00 0.00 H new ATOM 0 HD3 ARG A 40 2.913 5.299 -11.892 1.00 0.00 H new ATOM 0 HE ARG A 40 1.699 6.592 -9.515 1.00 0.00 H new ATOM 0 HH11 ARG A 40 4.501 7.799 -10.170 1.00 0.00 H new ATOM 0 HH12 ARG A 40 4.028 9.143 -11.215 1.00 0.00 H new ATOM 0 HH21 ARG A 40 0.806 7.906 -11.766 1.00 0.00 H new ATOM 0 HH22 ARG A 40 1.955 9.203 -12.110 1.00 0.00 H new ATOM 544 N ALA A 41 3.709 0.692 -7.690 1.00 0.00 N ATOM 545 CA ALA A 41 4.633 -0.033 -6.777 1.00 0.00 C ATOM 546 C ALA A 41 5.965 0.715 -6.714 1.00 0.00 C ATOM 547 O ALA A 41 6.240 1.579 -7.523 1.00 0.00 O ATOM 548 CB ALA A 41 4.865 -1.452 -7.303 1.00 0.00 C ATOM 0 H ALA A 41 3.515 0.222 -8.574 1.00 0.00 H new ATOM 0 HA ALA A 41 4.196 -0.087 -5.780 1.00 0.00 H new ATOM 0 HB1 ALA A 41 5.542 -1.982 -6.633 1.00 0.00 H new ATOM 0 HB2 ALA A 41 3.914 -1.982 -7.352 1.00 0.00 H new ATOM 0 HB3 ALA A 41 5.304 -1.403 -8.299 1.00 0.00 H new ATOM 554 N GLY A 42 6.790 0.398 -5.757 1.00 0.00 N ATOM 555 CA GLY A 42 8.096 1.102 -5.644 1.00 0.00 C ATOM 556 C GLY A 42 7.850 2.535 -5.168 1.00 0.00 C ATOM 557 O GLY A 42 8.680 3.405 -5.337 1.00 0.00 O ATOM 0 H GLY A 42 6.617 -0.316 -5.050 1.00 0.00 H new ATOM 0 HA2 GLY A 42 8.746 0.579 -4.943 1.00 0.00 H new ATOM 0 HA3 GLY A 42 8.605 1.108 -6.608 1.00 0.00 H new ATOM 561 N LYS A 43 6.714 2.785 -4.572 1.00 0.00 N ATOM 562 CA LYS A 43 6.420 4.164 -4.084 1.00 0.00 C ATOM 563 C LYS A 43 6.996 4.327 -2.675 1.00 0.00 C ATOM 564 O LYS A 43 6.554 3.694 -1.739 1.00 0.00 O ATOM 565 CB LYS A 43 4.902 4.389 -4.066 1.00 0.00 C ATOM 566 CG LYS A 43 4.548 5.520 -3.093 1.00 0.00 C ATOM 567 CD LYS A 43 5.173 6.829 -3.581 1.00 0.00 C ATOM 568 CE LYS A 43 4.086 7.718 -4.189 1.00 0.00 C ATOM 569 NZ LYS A 43 3.982 7.444 -5.650 1.00 0.00 N ATOM 0 H LYS A 43 5.980 2.097 -4.403 1.00 0.00 H new ATOM 0 HA LYS A 43 6.876 4.899 -4.747 1.00 0.00 H new ATOM 0 HB2 LYS A 43 4.552 4.638 -5.068 1.00 0.00 H new ATOM 0 HB3 LYS A 43 4.394 3.471 -3.769 1.00 0.00 H new ATOM 0 HG2 LYS A 43 3.466 5.626 -3.021 1.00 0.00 H new ATOM 0 HG3 LYS A 43 4.912 5.281 -2.094 1.00 0.00 H new ATOM 0 HD2 LYS A 43 5.658 7.344 -2.752 1.00 0.00 H new ATOM 0 HD3 LYS A 43 5.945 6.622 -4.322 1.00 0.00 H new ATOM 0 HE2 LYS A 43 3.130 7.526 -3.703 1.00 0.00 H new ATOM 0 HE3 LYS A 43 4.324 8.768 -4.021 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 4.129 8.327 -6.180 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 4.706 6.750 -5.925 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 3.038 7.064 -5.866 1.00 0.00 H new ATOM 583 N ILE A 44 7.980 5.171 -2.522 1.00 0.00 N ATOM 584 CA ILE A 44 8.594 5.372 -1.180 1.00 0.00 C ATOM 585 C ILE A 44 7.558 5.938 -0.209 1.00 0.00 C ATOM 586 O ILE A 44 7.478 7.131 0.008 1.00 0.00 O ATOM 587 CB ILE A 44 9.763 6.349 -1.303 1.00 0.00 C ATOM 588 CG1 ILE A 44 10.374 6.593 0.079 1.00 0.00 C ATOM 589 CG2 ILE A 44 9.259 7.674 -1.879 1.00 0.00 C ATOM 590 CD1 ILE A 44 10.939 5.283 0.628 1.00 0.00 C ATOM 0 H ILE A 44 8.386 5.731 -3.271 1.00 0.00 H new ATOM 0 HA ILE A 44 8.950 4.414 -0.801 1.00 0.00 H new ATOM 0 HB ILE A 44 10.520 5.928 -1.964 1.00 0.00 H new ATOM 0 HG12 ILE A 44 11.164 7.341 0.012 1.00 0.00 H new ATOM 0 HG13 ILE A 44 9.618 6.987 0.758 1.00 0.00 H new ATOM 0 HG21 ILE A 44 10.091 8.372 -1.968 1.00 0.00 H new ATOM 0 HG22 ILE A 44 8.824 7.501 -2.863 1.00 0.00 H new ATOM 0 HG23 ILE A 44 8.502 8.094 -1.217 1.00 0.00 H new ATOM 0 HD11 ILE A 44 11.374 5.458 1.612 1.00 0.00 H new ATOM 0 HD12 ILE A 44 10.139 4.548 0.711 1.00 0.00 H new ATOM 0 HD13 ILE A 44 11.708 4.907 -0.047 1.00 0.00 H new ATOM 602 N CYS A 45 6.771 5.086 0.385 1.00 0.00 N ATOM 603 CA CYS A 45 5.746 5.559 1.357 1.00 0.00 C ATOM 604 C CYS A 45 6.427 5.883 2.682 1.00 0.00 C ATOM 605 O CYS A 45 6.116 6.860 3.337 1.00 0.00 O ATOM 606 CB CYS A 45 4.717 4.456 1.590 1.00 0.00 C ATOM 607 SG CYS A 45 5.573 2.897 1.942 1.00 0.00 S ATOM 0 H CYS A 45 6.793 4.077 0.238 1.00 0.00 H new ATOM 0 HA CYS A 45 5.252 6.446 0.961 1.00 0.00 H new ATOM 0 HB2 CYS A 45 4.065 4.722 2.422 1.00 0.00 H new ATOM 0 HB3 CYS A 45 4.082 4.344 0.711 1.00 0.00 H new ATOM 612 N ARG A 46 7.350 5.061 3.084 1.00 0.00 N ATOM 613 CA ARG A 46 8.061 5.298 4.371 1.00 0.00 C ATOM 614 C ARG A 46 9.552 5.499 4.104 1.00 0.00 C ATOM 615 O ARG A 46 10.182 4.715 3.422 1.00 0.00 O ATOM 616 CB ARG A 46 7.871 4.088 5.287 1.00 0.00 C ATOM 617 CG ARG A 46 7.195 4.527 6.587 1.00 0.00 C ATOM 618 CD ARG A 46 7.123 3.340 7.549 1.00 0.00 C ATOM 619 NE ARG A 46 6.839 3.830 8.927 1.00 0.00 N ATOM 620 CZ ARG A 46 7.582 3.436 9.926 1.00 0.00 C ATOM 621 NH1 ARG A 46 8.083 2.231 9.933 1.00 0.00 N ATOM 622 NH2 ARG A 46 7.825 4.248 10.919 1.00 0.00 N ATOM 0 H ARG A 46 7.646 4.229 2.574 1.00 0.00 H new ATOM 0 HA ARG A 46 7.654 6.189 4.850 1.00 0.00 H new ATOM 0 HB2 ARG A 46 7.264 3.333 4.787 1.00 0.00 H new ATOM 0 HB3 ARG A 46 8.836 3.629 5.504 1.00 0.00 H new ATOM 0 HG2 ARG A 46 7.754 5.345 7.042 1.00 0.00 H new ATOM 0 HG3 ARG A 46 6.193 4.902 6.380 1.00 0.00 H new ATOM 0 HD2 ARG A 46 6.344 2.648 7.231 1.00 0.00 H new ATOM 0 HD3 ARG A 46 8.064 2.790 7.535 1.00 0.00 H new ATOM 0 HE ARG A 46 6.064 4.473 9.090 1.00 0.00 H new ATOM 0 HH11 ARG A 46 7.894 1.596 9.158 1.00 0.00 H new ATOM 0 HH12 ARG A 46 8.663 1.924 10.714 1.00 0.00 H new ATOM 0 HH21 ARG A 46 7.434 5.190 10.915 1.00 0.00 H new ATOM 0 HH22 ARG A 46 8.405 3.940 11.699 1.00 0.00 H new ATOM 636 N ILE A 47 10.125 6.542 4.639 1.00 0.00 N ATOM 637 CA ILE A 47 11.577 6.787 4.418 1.00 0.00 C ATOM 638 C ILE A 47 12.379 6.122 5.539 1.00 0.00 C ATOM 639 O ILE A 47 11.825 5.533 6.445 1.00 0.00 O ATOM 640 CB ILE A 47 11.846 8.293 4.415 1.00 0.00 C ATOM 641 CG1 ILE A 47 11.425 8.889 5.761 1.00 0.00 C ATOM 642 CG2 ILE A 47 11.043 8.952 3.292 1.00 0.00 C ATOM 643 CD1 ILE A 47 11.681 10.397 5.754 1.00 0.00 C ATOM 0 H ILE A 47 9.651 7.234 5.219 1.00 0.00 H new ATOM 0 HA ILE A 47 11.878 6.366 3.458 1.00 0.00 H new ATOM 0 HB ILE A 47 12.909 8.472 4.255 1.00 0.00 H new ATOM 0 HG12 ILE A 47 10.369 8.690 5.945 1.00 0.00 H new ATOM 0 HG13 ILE A 47 11.984 8.418 6.570 1.00 0.00 H new ATOM 0 HG21 ILE A 47 11.234 10.025 3.289 1.00 0.00 H new ATOM 0 HG22 ILE A 47 11.342 8.528 2.334 1.00 0.00 H new ATOM 0 HG23 ILE A 47 9.980 8.773 3.452 1.00 0.00 H new ATOM 0 HD11 ILE A 47 11.381 10.821 6.712 1.00 0.00 H new ATOM 0 HD12 ILE A 47 12.742 10.585 5.590 1.00 0.00 H new ATOM 0 HD13 ILE A 47 11.102 10.861 4.955 1.00 0.00 H new ATOM 655 N ALA A 48 13.681 6.206 5.483 1.00 0.00 N ATOM 656 CA ALA A 48 14.512 5.573 6.547 1.00 0.00 C ATOM 657 C ALA A 48 15.242 6.658 7.342 1.00 0.00 C ATOM 658 O ALA A 48 16.422 6.554 7.612 1.00 0.00 O ATOM 659 CB ALA A 48 15.536 4.636 5.904 1.00 0.00 C ATOM 0 H ALA A 48 14.204 6.684 4.749 1.00 0.00 H new ATOM 0 HA ALA A 48 13.869 5.004 7.218 1.00 0.00 H new ATOM 0 HB1 ALA A 48 16.144 4.173 6.681 1.00 0.00 H new ATOM 0 HB2 ALA A 48 15.017 3.861 5.340 1.00 0.00 H new ATOM 0 HB3 ALA A 48 16.178 5.205 5.232 1.00 0.00 H new ATOM 665 N ARG A 49 14.551 7.698 7.720 1.00 0.00 N ATOM 666 CA ARG A 49 15.206 8.784 8.500 1.00 0.00 C ATOM 667 C ARG A 49 16.040 8.170 9.626 1.00 0.00 C ATOM 668 O ARG A 49 15.540 7.881 10.695 1.00 0.00 O ATOM 669 CB ARG A 49 14.136 9.699 9.097 1.00 0.00 C ATOM 670 CG ARG A 49 13.031 8.849 9.727 1.00 0.00 C ATOM 671 CD ARG A 49 11.688 9.200 9.087 1.00 0.00 C ATOM 672 NE ARG A 49 11.019 10.265 9.886 1.00 0.00 N ATOM 673 CZ ARG A 49 9.847 10.043 10.416 1.00 0.00 C ATOM 674 NH1 ARG A 49 9.709 9.134 11.341 1.00 0.00 N ATOM 675 NH2 ARG A 49 8.812 10.732 10.018 1.00 0.00 N ATOM 0 H ARG A 49 13.561 7.842 7.522 1.00 0.00 H new ATOM 0 HA ARG A 49 15.854 9.364 7.843 1.00 0.00 H new ATOM 0 HB2 ARG A 49 14.579 10.353 9.848 1.00 0.00 H new ATOM 0 HB3 ARG A 49 13.718 10.341 8.322 1.00 0.00 H new ATOM 0 HG2 ARG A 49 13.247 7.790 9.586 1.00 0.00 H new ATOM 0 HG3 ARG A 49 12.990 9.025 10.802 1.00 0.00 H new ATOM 0 HD2 ARG A 49 11.839 9.540 8.063 1.00 0.00 H new ATOM 0 HD3 ARG A 49 11.054 8.315 9.038 1.00 0.00 H new ATOM 0 HE ARG A 49 11.477 11.167 10.019 1.00 0.00 H new ATOM 0 HH11 ARG A 49 10.518 8.595 11.651 1.00 0.00 H new ATOM 0 HH12 ARG A 49 8.792 8.962 11.754 1.00 0.00 H new ATOM 0 HH21 ARG A 49 8.920 11.442 9.294 1.00 0.00 H new ATOM 0 HH22 ARG A 49 7.895 10.560 10.431 1.00 0.00 H new ATOM 689 N GLY A 50 17.307 7.964 9.394 1.00 0.00 N ATOM 690 CA GLY A 50 18.171 7.366 10.450 1.00 0.00 C ATOM 691 C GLY A 50 19.124 6.353 9.815 1.00 0.00 C ATOM 692 O GLY A 50 19.807 6.646 8.854 1.00 0.00 O ATOM 0 H GLY A 50 17.781 8.184 8.518 1.00 0.00 H new ATOM 0 HA2 GLY A 50 18.738 8.147 10.956 1.00 0.00 H new ATOM 0 HA3 GLY A 50 17.555 6.878 11.206 1.00 0.00 H new ATOM 696 N ASP A 51 19.176 5.161 10.343 1.00 0.00 N ATOM 697 CA ASP A 51 20.084 4.131 9.769 1.00 0.00 C ATOM 698 C ASP A 51 19.271 2.891 9.387 1.00 0.00 C ATOM 699 O ASP A 51 19.311 1.881 10.060 1.00 0.00 O ATOM 700 CB ASP A 51 21.142 3.747 10.806 1.00 0.00 C ATOM 701 CG ASP A 51 22.473 4.413 10.450 1.00 0.00 C ATOM 702 OD1 ASP A 51 22.611 4.847 9.318 1.00 0.00 O ATOM 703 OD2 ASP A 51 23.330 4.476 11.314 1.00 0.00 O ATOM 0 H ASP A 51 18.628 4.857 11.148 1.00 0.00 H new ATOM 0 HA ASP A 51 20.574 4.533 8.882 1.00 0.00 H new ATOM 0 HB2 ASP A 51 20.822 4.059 11.800 1.00 0.00 H new ATOM 0 HB3 ASP A 51 21.262 2.664 10.835 1.00 0.00 H new ATOM 708 N MET A 52 18.533 2.962 8.314 1.00 0.00 N ATOM 709 CA MET A 52 17.716 1.787 7.892 1.00 0.00 C ATOM 710 C MET A 52 17.412 1.895 6.395 1.00 0.00 C ATOM 711 O MET A 52 17.735 2.885 5.770 1.00 0.00 O ATOM 712 CB MET A 52 16.396 1.753 8.674 1.00 0.00 C ATOM 713 CG MET A 52 16.504 2.621 9.933 1.00 0.00 C ATOM 714 SD MET A 52 14.934 2.583 10.831 1.00 0.00 S ATOM 715 CE MET A 52 15.631 2.545 12.500 1.00 0.00 C ATOM 0 H MET A 52 18.460 3.781 7.711 1.00 0.00 H new ATOM 0 HA MET A 52 18.275 0.873 8.094 1.00 0.00 H new ATOM 0 HB2 MET A 52 15.582 2.113 8.044 1.00 0.00 H new ATOM 0 HB3 MET A 52 16.155 0.727 8.951 1.00 0.00 H new ATOM 0 HG2 MET A 52 17.309 2.256 10.571 1.00 0.00 H new ATOM 0 HG3 MET A 52 16.754 3.646 9.660 1.00 0.00 H new ATOM 0 HE1 MET A 52 14.823 2.518 13.231 1.00 0.00 H new ATOM 0 HE2 MET A 52 16.253 1.657 12.614 1.00 0.00 H new ATOM 0 HE3 MET A 52 16.237 3.436 12.662 1.00 0.00 H new ATOM 725 N PRO A 53 16.796 0.869 5.865 1.00 0.00 N ATOM 726 CA PRO A 53 16.431 0.816 4.439 1.00 0.00 C ATOM 727 C PRO A 53 15.181 1.664 4.179 1.00 0.00 C ATOM 728 O PRO A 53 14.645 2.285 5.074 1.00 0.00 O ATOM 729 CB PRO A 53 16.149 -0.670 4.196 1.00 0.00 C ATOM 730 CG PRO A 53 15.815 -1.283 5.576 1.00 0.00 C ATOM 731 CD PRO A 53 16.405 -0.330 6.634 1.00 0.00 C ATOM 0 HA PRO A 53 17.205 1.208 3.780 1.00 0.00 H new ATOM 0 HB2 PRO A 53 15.318 -0.799 3.502 1.00 0.00 H new ATOM 0 HB3 PRO A 53 17.014 -1.162 3.752 1.00 0.00 H new ATOM 0 HG2 PRO A 53 14.737 -1.385 5.704 1.00 0.00 H new ATOM 0 HG3 PRO A 53 16.243 -2.281 5.671 1.00 0.00 H new ATOM 0 HD2 PRO A 53 15.673 -0.088 7.404 1.00 0.00 H new ATOM 0 HD3 PRO A 53 17.262 -0.777 7.138 1.00 0.00 H new ATOM 739 N ASP A 54 14.717 1.695 2.960 1.00 0.00 N ATOM 740 CA ASP A 54 13.506 2.504 2.646 1.00 0.00 C ATOM 741 C ASP A 54 12.303 1.576 2.468 1.00 0.00 C ATOM 742 O ASP A 54 12.449 0.383 2.294 1.00 0.00 O ATOM 743 CB ASP A 54 13.740 3.290 1.354 1.00 0.00 C ATOM 744 CG ASP A 54 15.196 3.756 1.295 1.00 0.00 C ATOM 745 OD1 ASP A 54 15.661 4.309 2.279 1.00 0.00 O ATOM 746 OD2 ASP A 54 15.822 3.553 0.267 1.00 0.00 O ATOM 0 H ASP A 54 15.124 1.196 2.169 1.00 0.00 H new ATOM 0 HA ASP A 54 13.310 3.198 3.464 1.00 0.00 H new ATOM 0 HB2 ASP A 54 13.512 2.666 0.490 1.00 0.00 H new ATOM 0 HB3 ASP A 54 13.070 4.149 1.312 1.00 0.00 H new ATOM 751 N ASP A 55 11.114 2.114 2.505 1.00 0.00 N ATOM 752 CA ASP A 55 9.906 1.261 2.334 1.00 0.00 C ATOM 753 C ASP A 55 9.106 1.757 1.128 1.00 0.00 C ATOM 754 O ASP A 55 8.581 2.853 1.130 1.00 0.00 O ATOM 755 CB ASP A 55 9.040 1.342 3.593 1.00 0.00 C ATOM 756 CG ASP A 55 9.496 0.281 4.596 1.00 0.00 C ATOM 757 OD1 ASP A 55 10.585 0.426 5.127 1.00 0.00 O ATOM 758 OD2 ASP A 55 8.750 -0.660 4.815 1.00 0.00 O ATOM 0 H ASP A 55 10.928 3.107 2.646 1.00 0.00 H new ATOM 0 HA ASP A 55 10.208 0.226 2.171 1.00 0.00 H new ATOM 0 HB2 ASP A 55 9.117 2.334 4.037 1.00 0.00 H new ATOM 0 HB3 ASP A 55 7.992 1.188 3.337 1.00 0.00 H new ATOM 763 N ARG A 56 9.011 0.964 0.097 1.00 0.00 N ATOM 764 CA ARG A 56 8.248 1.397 -1.105 1.00 0.00 C ATOM 765 C ARG A 56 6.953 0.586 -1.211 1.00 0.00 C ATOM 766 O ARG A 56 6.945 -0.611 -1.009 1.00 0.00 O ATOM 767 CB ARG A 56 9.097 1.169 -2.358 1.00 0.00 C ATOM 768 CG ARG A 56 10.283 2.134 -2.353 1.00 0.00 C ATOM 769 CD ARG A 56 11.484 1.469 -3.027 1.00 0.00 C ATOM 770 NE ARG A 56 12.197 0.615 -2.036 1.00 0.00 N ATOM 771 CZ ARG A 56 12.637 -0.562 -2.386 1.00 0.00 C ATOM 772 NH1 ARG A 56 13.392 -0.687 -3.443 1.00 0.00 N ATOM 773 NH2 ARG A 56 12.325 -1.613 -1.678 1.00 0.00 N ATOM 0 H ARG A 56 9.429 0.036 0.036 1.00 0.00 H new ATOM 0 HA ARG A 56 8.006 2.456 -1.018 1.00 0.00 H new ATOM 0 HB2 ARG A 56 9.453 0.139 -2.387 1.00 0.00 H new ATOM 0 HB3 ARG A 56 8.493 1.323 -3.252 1.00 0.00 H new ATOM 0 HG2 ARG A 56 10.020 3.053 -2.878 1.00 0.00 H new ATOM 0 HG3 ARG A 56 10.535 2.412 -1.330 1.00 0.00 H new ATOM 0 HD2 ARG A 56 11.153 0.865 -3.872 1.00 0.00 H new ATOM 0 HD3 ARG A 56 12.159 2.228 -3.422 1.00 0.00 H new ATOM 0 HE ARG A 56 12.341 0.951 -1.084 1.00 0.00 H new ATOM 0 HH11 ARG A 56 13.637 0.135 -3.995 1.00 0.00 H new ATOM 0 HH12 ARG A 56 13.737 -1.607 -3.718 1.00 0.00 H new ATOM 0 HH21 ARG A 56 11.737 -1.514 -0.851 1.00 0.00 H new ATOM 0 HH22 ARG A 56 12.669 -2.533 -1.952 1.00 0.00 H new ATOM 787 N CYS A 57 5.859 1.225 -1.530 1.00 0.00 N ATOM 788 CA CYS A 57 4.575 0.479 -1.648 1.00 0.00 C ATOM 789 C CYS A 57 4.689 -0.553 -2.765 1.00 0.00 C ATOM 790 O CYS A 57 5.389 -0.352 -3.741 1.00 0.00 O ATOM 791 CB CYS A 57 3.434 1.442 -1.976 1.00 0.00 C ATOM 792 SG CYS A 57 3.044 2.436 -0.517 1.00 0.00 S ATOM 0 H CYS A 57 5.800 2.227 -1.713 1.00 0.00 H new ATOM 0 HA CYS A 57 4.367 -0.017 -0.700 1.00 0.00 H new ATOM 0 HB2 CYS A 57 3.718 2.090 -2.805 1.00 0.00 H new ATOM 0 HB3 CYS A 57 2.554 0.884 -2.295 1.00 0.00 H new ATOM 797 N THR A 58 4.004 -1.656 -2.625 1.00 0.00 N ATOM 798 CA THR A 58 4.063 -2.716 -3.670 1.00 0.00 C ATOM 799 C THR A 58 3.192 -2.312 -4.862 1.00 0.00 C ATOM 800 O THR A 58 3.075 -3.039 -5.830 1.00 0.00 O ATOM 801 CB THR A 58 3.546 -4.034 -3.086 1.00 0.00 C ATOM 802 OG1 THR A 58 2.140 -4.115 -3.277 1.00 0.00 O ATOM 803 CG2 THR A 58 3.864 -4.098 -1.591 1.00 0.00 C ATOM 0 H THR A 58 3.404 -1.868 -1.828 1.00 0.00 H new ATOM 0 HA THR A 58 5.094 -2.841 -4.001 1.00 0.00 H new ATOM 0 HB THR A 58 4.032 -4.868 -3.592 1.00 0.00 H new ATOM 0 HG1 THR A 58 1.682 -3.808 -2.467 1.00 0.00 H new ATOM 0 HG21 THR A 58 3.494 -5.037 -1.180 1.00 0.00 H new ATOM 0 HG22 THR A 58 4.943 -4.038 -1.446 1.00 0.00 H new ATOM 0 HG23 THR A 58 3.382 -3.264 -1.080 1.00 0.00 H new ATOM 811 N GLY A 59 2.580 -1.161 -4.803 1.00 0.00 N ATOM 812 CA GLY A 59 1.719 -0.717 -5.935 1.00 0.00 C ATOM 813 C GLY A 59 0.262 -1.060 -5.625 1.00 0.00 C ATOM 814 O GLY A 59 -0.652 -0.388 -6.062 1.00 0.00 O ATOM 0 H GLY A 59 2.639 -0.509 -4.020 1.00 0.00 H new ATOM 0 HA2 GLY A 59 1.827 0.357 -6.090 1.00 0.00 H new ATOM 0 HA3 GLY A 59 2.031 -1.205 -6.858 1.00 0.00 H new ATOM 818 N GLN A 60 0.039 -2.101 -4.871 1.00 0.00 N ATOM 819 CA GLN A 60 -1.357 -2.489 -4.527 1.00 0.00 C ATOM 820 C GLN A 60 -1.613 -2.196 -3.048 1.00 0.00 C ATOM 821 O GLN A 60 -2.729 -2.274 -2.575 1.00 0.00 O ATOM 822 CB GLN A 60 -1.553 -3.984 -4.791 1.00 0.00 C ATOM 823 CG GLN A 60 -1.122 -4.313 -6.221 1.00 0.00 C ATOM 824 CD GLN A 60 -2.210 -5.145 -6.903 1.00 0.00 C ATOM 825 OE1 GLN A 60 -3.376 -4.807 -6.845 1.00 0.00 O ATOM 826 NE2 GLN A 60 -1.876 -6.227 -7.552 1.00 0.00 N ATOM 0 H GLN A 60 0.765 -2.700 -4.478 1.00 0.00 H new ATOM 0 HA GLN A 60 -2.055 -1.919 -5.140 1.00 0.00 H new ATOM 0 HB2 GLN A 60 -0.969 -4.569 -4.081 1.00 0.00 H new ATOM 0 HB3 GLN A 60 -2.598 -4.256 -4.644 1.00 0.00 H new ATOM 0 HG2 GLN A 60 -0.948 -3.394 -6.780 1.00 0.00 H new ATOM 0 HG3 GLN A 60 -0.181 -4.863 -6.211 1.00 0.00 H new ATOM 0 HE21 GLN A 60 -0.898 -6.511 -7.601 1.00 0.00 H new ATOM 0 HE22 GLN A 60 -2.593 -6.789 -8.010 1.00 0.00 H new ATOM 835 N SER A 61 -0.587 -1.860 -2.312 1.00 0.00 N ATOM 836 CA SER A 61 -0.778 -1.565 -0.863 1.00 0.00 C ATOM 837 C SER A 61 -1.110 -0.083 -0.681 1.00 0.00 C ATOM 838 O SER A 61 -0.250 0.772 -0.761 1.00 0.00 O ATOM 839 CB SER A 61 0.505 -1.896 -0.100 1.00 0.00 C ATOM 840 OG SER A 61 1.060 -3.099 -0.612 1.00 0.00 O ATOM 0 H SER A 61 0.372 -1.777 -2.651 1.00 0.00 H new ATOM 0 HA SER A 61 -1.598 -2.171 -0.476 1.00 0.00 H new ATOM 0 HB2 SER A 61 1.221 -1.081 -0.200 1.00 0.00 H new ATOM 0 HB3 SER A 61 0.291 -2.005 0.963 1.00 0.00 H new ATOM 0 HG SER A 61 1.546 -3.564 0.101 1.00 0.00 H new ATOM 846 N ALA A 62 -2.352 0.228 -0.433 1.00 0.00 N ATOM 847 CA ALA A 62 -2.741 1.654 -0.243 1.00 0.00 C ATOM 848 C ALA A 62 -1.948 2.249 0.917 1.00 0.00 C ATOM 849 O ALA A 62 -1.219 3.205 0.753 1.00 0.00 O ATOM 850 CB ALA A 62 -4.232 1.739 0.079 1.00 0.00 C ATOM 0 H ALA A 62 -3.115 -0.444 -0.354 1.00 0.00 H new ATOM 0 HA ALA A 62 -2.529 2.208 -1.157 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -4.515 2.782 0.218 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -4.807 1.313 -0.743 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -4.439 1.182 0.993 1.00 0.00 H new ATOM 856 N ASP A 63 -2.084 1.694 2.089 1.00 0.00 N ATOM 857 CA ASP A 63 -1.336 2.236 3.256 1.00 0.00 C ATOM 858 C ASP A 63 0.105 1.733 3.208 1.00 0.00 C ATOM 859 O ASP A 63 0.468 0.941 2.362 1.00 0.00 O ATOM 860 CB ASP A 63 -1.998 1.774 4.555 1.00 0.00 C ATOM 861 CG ASP A 63 -3.511 1.973 4.455 1.00 0.00 C ATOM 862 OD1 ASP A 63 -4.158 1.146 3.834 1.00 0.00 O ATOM 863 OD2 ASP A 63 -3.998 2.949 5.001 1.00 0.00 O ATOM 0 H ASP A 63 -2.680 0.890 2.288 1.00 0.00 H new ATOM 0 HA ASP A 63 -1.345 3.325 3.219 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -1.770 0.724 4.738 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -1.601 2.339 5.399 1.00 0.00 H new ATOM 868 N CYS A 64 0.934 2.197 4.100 1.00 0.00 N ATOM 869 CA CYS A 64 2.354 1.756 4.094 1.00 0.00 C ATOM 870 C CYS A 64 2.695 1.097 5.426 1.00 0.00 C ATOM 871 O CYS A 64 2.507 1.681 6.476 1.00 0.00 O ATOM 872 CB CYS A 64 3.261 2.961 3.859 1.00 0.00 C ATOM 873 SG CYS A 64 4.985 2.423 3.813 1.00 0.00 S ATOM 0 H CYS A 64 0.689 2.863 4.833 1.00 0.00 H new ATOM 0 HA CYS A 64 2.506 1.032 3.293 1.00 0.00 H new ATOM 0 HB2 CYS A 64 2.997 3.450 2.921 1.00 0.00 H new ATOM 0 HB3 CYS A 64 3.120 3.695 4.652 1.00 0.00 H new ATOM 878 N PRO A 65 3.180 -0.112 5.340 1.00 0.00 N ATOM 879 CA PRO A 65 3.553 -0.898 6.519 1.00 0.00 C ATOM 880 C PRO A 65 4.937 -0.484 7.026 1.00 0.00 C ATOM 881 O PRO A 65 5.596 0.359 6.452 1.00 0.00 O ATOM 882 CB PRO A 65 3.573 -2.330 5.989 1.00 0.00 C ATOM 883 CG PRO A 65 3.769 -2.243 4.460 1.00 0.00 C ATOM 884 CD PRO A 65 3.403 -0.811 4.055 1.00 0.00 C ATOM 0 HA PRO A 65 2.873 -0.764 7.361 1.00 0.00 H new ATOM 0 HB2 PRO A 65 4.380 -2.900 6.449 1.00 0.00 H new ATOM 0 HB3 PRO A 65 2.642 -2.843 6.230 1.00 0.00 H new ATOM 0 HG2 PRO A 65 4.799 -2.472 4.187 1.00 0.00 H new ATOM 0 HG3 PRO A 65 3.135 -2.966 3.946 1.00 0.00 H new ATOM 0 HD2 PRO A 65 4.203 -0.343 3.482 1.00 0.00 H new ATOM 0 HD3 PRO A 65 2.510 -0.790 3.431 1.00 0.00 H new ATOM 892 N ARG A 66 5.384 -1.077 8.100 1.00 0.00 N ATOM 893 CA ARG A 66 6.726 -0.725 8.645 1.00 0.00 C ATOM 894 C ARG A 66 7.671 -1.915 8.465 1.00 0.00 C ATOM 895 O ARG A 66 7.250 -3.013 8.161 1.00 0.00 O ATOM 896 CB ARG A 66 6.601 -0.391 10.134 1.00 0.00 C ATOM 897 CG ARG A 66 5.911 -1.547 10.862 1.00 0.00 C ATOM 898 CD ARG A 66 4.446 -1.189 11.119 1.00 0.00 C ATOM 899 NE ARG A 66 4.119 -1.436 12.551 1.00 0.00 N ATOM 900 CZ ARG A 66 4.843 -0.892 13.490 1.00 0.00 C ATOM 901 NH1 ARG A 66 5.211 0.356 13.389 1.00 0.00 N ATOM 902 NH2 ARG A 66 5.198 -1.594 14.531 1.00 0.00 N ATOM 0 H ARG A 66 4.877 -1.791 8.624 1.00 0.00 H new ATOM 0 HA ARG A 66 7.122 0.140 8.113 1.00 0.00 H new ATOM 0 HB2 ARG A 66 7.588 -0.215 10.562 1.00 0.00 H new ATOM 0 HB3 ARG A 66 6.029 0.528 10.264 1.00 0.00 H new ATOM 0 HG2 ARG A 66 5.974 -2.456 10.264 1.00 0.00 H new ATOM 0 HG3 ARG A 66 6.417 -1.750 11.806 1.00 0.00 H new ATOM 0 HD2 ARG A 66 4.267 -0.143 10.869 1.00 0.00 H new ATOM 0 HD3 ARG A 66 3.797 -1.786 10.478 1.00 0.00 H new ATOM 0 HE ARG A 66 3.328 -2.031 12.798 1.00 0.00 H new ATOM 0 HH11 ARG A 66 4.933 0.906 12.576 1.00 0.00 H new ATOM 0 HH12 ARG A 66 5.777 0.782 14.123 1.00 0.00 H new ATOM 0 HH21 ARG A 66 4.909 -2.569 14.611 1.00 0.00 H new ATOM 0 HH22 ARG A 66 5.764 -1.168 15.265 1.00 0.00 H new