USER MOD reduce.3.24.130724 H: found=0, std=0, add=368, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 370 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 33 GLN : amide:sc= -3.94! K(o=-9.8!,f=-0.23) USER MOD Set 1.2: A 49 ASN : amide:sc= -5.48! C(o=-9.8!,f=-9.9!) USER MOD Set 1.3: A 51 ASN : amide:sc= -0.408 K(o=-9.8,f=-2.9!) USER MOD Single : A 6 SER OG : rot 5:sc= 1.25 USER MOD Single : A 8 LYS NZ :NH3+ -110:sc= -0.121 (180deg=-1.06) USER MOD Single : A 12 ASN : amide:sc= -1.07 K(o=-1.1,f=-1.7) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 THR OG1 : rot -8:sc= 0.38! USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.085) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 ASN : amide:sc= -2.1 K(o=-2.1,f=-0.86) USER MOD Single : A 48 TYR OH : rot 30:sc= 0 USER MOD Single : A 52 SER OG : rot -120:sc= 0 USER MOD Single : A 58 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0115) USER MOD ----------------------------------------------------------------- ATOM 54 N TRP A 4 2.959 -0.651 4.767 1.00 0.00 N ATOM 55 CA TRP A 4 1.574 -0.519 4.228 1.00 0.00 C ATOM 56 C TRP A 4 1.583 0.527 3.115 1.00 0.00 C ATOM 57 O TRP A 4 2.534 1.270 2.967 1.00 0.00 O ATOM 58 CB TRP A 4 0.627 -0.081 5.346 1.00 0.00 C ATOM 59 CG TRP A 4 0.687 -1.074 6.461 1.00 0.00 C ATOM 60 CD1 TRP A 4 1.718 -1.206 7.328 1.00 0.00 C ATOM 61 CD2 TRP A 4 -0.302 -2.077 6.845 1.00 0.00 C ATOM 62 NE1 TRP A 4 1.430 -2.223 8.220 1.00 0.00 N ATOM 63 CE2 TRP A 4 0.198 -2.792 7.967 1.00 0.00 C ATOM 64 CE3 TRP A 4 -1.573 -2.433 6.336 1.00 0.00 C ATOM 65 CZ2 TRP A 4 -0.537 -3.826 8.564 1.00 0.00 C ATOM 66 CZ3 TRP A 4 -2.315 -3.473 6.935 1.00 0.00 C ATOM 67 CH2 TRP A 4 -1.798 -4.168 8.047 1.00 0.00 C ATOM 0 HA TRP A 4 1.233 -1.476 3.834 1.00 0.00 H new ATOM 0 HB2 TRP A 4 0.907 0.908 5.709 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -0.392 -0.004 4.966 1.00 0.00 H new ATOM 0 HD1 TRP A 4 2.620 -0.613 7.324 1.00 0.00 H new ATOM 0 HE1 TRP A 4 2.052 -2.517 8.973 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -1.978 -1.906 5.484 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -0.137 -4.356 9.416 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -3.284 -3.738 6.539 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -2.371 -4.963 8.501 1.00 0.00 H new ATOM 78 N VAL A 5 0.543 0.588 2.319 1.00 0.00 N ATOM 79 CA VAL A 5 0.505 1.585 1.200 1.00 0.00 C ATOM 80 C VAL A 5 -0.869 2.268 1.156 1.00 0.00 C ATOM 81 O VAL A 5 -1.448 2.585 2.176 1.00 0.00 O ATOM 82 CB VAL A 5 0.768 0.856 -0.126 1.00 0.00 C ATOM 83 CG1 VAL A 5 1.256 1.856 -1.193 1.00 0.00 C ATOM 84 CG2 VAL A 5 1.832 -0.225 0.100 1.00 0.00 C ATOM 0 H VAL A 5 -0.281 -0.008 2.395 1.00 0.00 H new ATOM 0 HA VAL A 5 1.270 2.345 1.359 1.00 0.00 H new ATOM 0 HB VAL A 5 -0.156 0.395 -0.477 1.00 0.00 H new ATOM 0 HG11 VAL A 5 1.439 1.329 -2.129 1.00 0.00 H new ATOM 0 HG12 VAL A 5 0.495 2.620 -1.350 1.00 0.00 H new ATOM 0 HG13 VAL A 5 2.179 2.327 -0.855 1.00 0.00 H new ATOM 0 HG21 VAL A 5 2.025 -0.748 -0.837 1.00 0.00 H new ATOM 0 HG22 VAL A 5 2.753 0.239 0.453 1.00 0.00 H new ATOM 0 HG23 VAL A 5 1.476 -0.936 0.845 1.00 0.00 H new ATOM 94 N SER A 6 -1.390 2.508 -0.022 1.00 0.00 N ATOM 95 CA SER A 6 -2.718 3.182 -0.126 1.00 0.00 C ATOM 96 C SER A 6 -3.294 2.969 -1.546 1.00 0.00 C ATOM 97 O SER A 6 -2.540 2.780 -2.477 1.00 0.00 O ATOM 98 CB SER A 6 -2.522 4.679 0.139 1.00 0.00 C ATOM 99 OG SER A 6 -2.450 4.901 1.541 1.00 0.00 O ATOM 0 H SER A 6 -0.954 2.267 -0.912 1.00 0.00 H new ATOM 0 HA SER A 6 -3.413 2.764 0.602 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.610 5.029 -0.344 1.00 0.00 H new ATOM 0 HB3 SER A 6 -3.348 5.247 -0.289 1.00 0.00 H new ATOM 0 HG SER A 6 -2.460 4.040 2.009 1.00 0.00 H new ATOM 105 N PRO A 7 -4.611 3.009 -1.690 1.00 0.00 N ATOM 106 CA PRO A 7 -5.247 2.823 -3.014 1.00 0.00 C ATOM 107 C PRO A 7 -4.675 3.817 -4.042 1.00 0.00 C ATOM 108 O PRO A 7 -4.287 3.441 -5.130 1.00 0.00 O ATOM 109 CB PRO A 7 -6.756 3.077 -2.771 1.00 0.00 C ATOM 110 CG PRO A 7 -6.945 3.367 -1.253 1.00 0.00 C ATOM 111 CD PRO A 7 -5.563 3.230 -0.576 1.00 0.00 C ATOM 0 HA PRO A 7 -5.063 1.829 -3.422 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -7.104 3.920 -3.368 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -7.344 2.210 -3.071 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -7.348 4.368 -1.102 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -7.657 2.667 -0.815 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -5.309 4.127 -0.012 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -5.549 2.397 0.127 1.00 0.00 H new ATOM 119 N LYS A 8 -4.639 5.080 -3.712 1.00 0.00 N ATOM 120 CA LYS A 8 -4.113 6.089 -4.679 1.00 0.00 C ATOM 121 C LYS A 8 -2.674 5.743 -5.071 1.00 0.00 C ATOM 122 O LYS A 8 -2.199 6.124 -6.123 1.00 0.00 O ATOM 123 CB LYS A 8 -4.143 7.478 -4.035 1.00 0.00 C ATOM 124 CG LYS A 8 -3.272 7.477 -2.779 1.00 0.00 C ATOM 125 CD LYS A 8 -3.460 8.796 -2.025 1.00 0.00 C ATOM 126 CE LYS A 8 -2.507 8.843 -0.830 1.00 0.00 C ATOM 127 NZ LYS A 8 -1.099 8.879 -1.318 1.00 0.00 N ATOM 0 H LYS A 8 -4.950 5.457 -2.817 1.00 0.00 H new ATOM 0 HA LYS A 8 -4.738 6.083 -5.572 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -3.781 8.226 -4.741 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -5.167 7.750 -3.780 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -3.541 6.638 -2.138 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.224 7.347 -3.050 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -3.267 9.638 -2.690 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -4.491 8.888 -1.685 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -2.714 9.722 -0.220 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.661 7.971 -0.194 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -0.633 7.975 -1.101 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -1.092 9.034 -2.346 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -0.588 9.653 -0.847 1.00 0.00 H new ATOM 141 N GLU A 9 -1.975 5.025 -4.238 1.00 0.00 N ATOM 142 CA GLU A 9 -0.567 4.655 -4.565 1.00 0.00 C ATOM 143 C GLU A 9 -0.560 3.396 -5.436 1.00 0.00 C ATOM 144 O GLU A 9 0.333 3.182 -6.232 1.00 0.00 O ATOM 145 CB GLU A 9 0.190 4.376 -3.267 1.00 0.00 C ATOM 146 CG GLU A 9 0.542 5.696 -2.576 1.00 0.00 C ATOM 147 CD GLU A 9 1.401 5.415 -1.343 1.00 0.00 C ATOM 148 OE1 GLU A 9 2.536 5.005 -1.517 1.00 0.00 O ATOM 149 OE2 GLU A 9 0.909 5.615 -0.244 1.00 0.00 O ATOM 0 H GLU A 9 -2.317 4.677 -3.342 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.088 5.472 -5.104 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -0.419 3.760 -2.605 1.00 0.00 H new ATOM 0 HB3 GLU A 9 1.099 3.813 -3.479 1.00 0.00 H new ATOM 0 HG2 GLU A 9 1.079 6.347 -3.265 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -0.368 6.221 -2.286 1.00 0.00 H new ATOM 156 N LEU A 10 -1.553 2.562 -5.290 1.00 0.00 N ATOM 157 CA LEU A 10 -1.610 1.315 -6.103 1.00 0.00 C ATOM 158 C LEU A 10 -2.182 1.638 -7.483 1.00 0.00 C ATOM 159 O LEU A 10 -1.983 0.910 -8.436 1.00 0.00 O ATOM 160 CB LEU A 10 -2.521 0.302 -5.403 1.00 0.00 C ATOM 161 CG LEU A 10 -1.930 -0.087 -4.040 1.00 0.00 C ATOM 162 CD1 LEU A 10 -3.000 -0.810 -3.216 1.00 0.00 C ATOM 163 CD2 LEU A 10 -0.715 -1.014 -4.225 1.00 0.00 C ATOM 0 H LEU A 10 -2.329 2.691 -4.641 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.608 0.899 -6.210 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.515 0.728 -5.269 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.636 -0.586 -6.025 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.606 0.816 -3.523 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.586 -1.089 -2.247 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -3.854 -0.149 -3.069 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.322 -1.707 -3.745 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.308 -1.280 -3.249 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.024 -1.919 -4.748 1.00 0.00 H new ATOM 0 HD23 LEU A 10 0.049 -0.500 -4.809 1.00 0.00 H new ATOM 175 N ALA A 11 -2.904 2.721 -7.589 1.00 0.00 N ATOM 176 CA ALA A 11 -3.506 3.116 -8.895 1.00 0.00 C ATOM 177 C ALA A 11 -2.417 3.437 -9.934 1.00 0.00 C ATOM 178 O ALA A 11 -2.619 4.263 -10.801 1.00 0.00 O ATOM 179 CB ALA A 11 -4.382 4.353 -8.689 1.00 0.00 C ATOM 0 H ALA A 11 -3.105 3.356 -6.817 1.00 0.00 H new ATOM 0 HA ALA A 11 -4.103 2.283 -9.266 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -4.825 4.647 -9.640 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -5.173 4.124 -7.975 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -3.772 5.171 -8.304 1.00 0.00 H new ATOM 185 N ASN A 12 -1.264 2.814 -9.861 1.00 0.00 N ATOM 186 CA ASN A 12 -0.187 3.122 -10.857 1.00 0.00 C ATOM 187 C ASN A 12 0.631 1.866 -11.176 1.00 0.00 C ATOM 188 O ASN A 12 1.456 1.874 -12.068 1.00 0.00 O ATOM 189 CB ASN A 12 0.738 4.195 -10.280 1.00 0.00 C ATOM 190 CG ASN A 12 -0.086 5.422 -9.888 1.00 0.00 C ATOM 191 OD1 ASN A 12 -0.685 6.060 -10.731 1.00 0.00 O ATOM 192 ND2 ASN A 12 -0.143 5.782 -8.635 1.00 0.00 N ATOM 0 H ASN A 12 -1.023 2.112 -9.162 1.00 0.00 H new ATOM 0 HA ASN A 12 -0.650 3.479 -11.777 1.00 0.00 H new ATOM 0 HB2 ASN A 12 1.266 3.805 -9.410 1.00 0.00 H new ATOM 0 HB3 ASN A 12 1.494 4.471 -11.014 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -0.690 6.599 -8.363 1.00 0.00 H new ATOM 0 HD22 ASN A 12 0.360 5.247 -7.927 1.00 0.00 H new ATOM 199 N LEU A 13 0.414 0.782 -10.478 1.00 0.00 N ATOM 200 CA LEU A 13 1.192 -0.453 -10.787 1.00 0.00 C ATOM 201 C LEU A 13 0.560 -1.118 -12.028 1.00 0.00 C ATOM 202 O LEU A 13 -0.633 -1.012 -12.211 1.00 0.00 O ATOM 203 CB LEU A 13 1.124 -1.417 -9.594 1.00 0.00 C ATOM 204 CG LEU A 13 1.396 -0.663 -8.282 1.00 0.00 C ATOM 205 CD1 LEU A 13 1.652 -1.674 -7.159 1.00 0.00 C ATOM 206 CD2 LEU A 13 2.627 0.240 -8.438 1.00 0.00 C ATOM 0 H LEU A 13 -0.260 0.698 -9.717 1.00 0.00 H new ATOM 0 HA LEU A 13 2.236 -0.206 -10.980 1.00 0.00 H new ATOM 0 HB2 LEU A 13 0.142 -1.888 -9.554 1.00 0.00 H new ATOM 0 HB3 LEU A 13 1.855 -2.215 -9.721 1.00 0.00 H new ATOM 0 HG LEU A 13 0.529 -0.048 -8.039 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.845 -1.142 -6.228 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.777 -2.312 -7.038 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.516 -2.288 -7.412 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.811 0.769 -7.503 1.00 0.00 H new ATOM 0 HD22 LEU A 13 3.496 -0.369 -8.687 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.450 0.962 -9.235 1.00 0.00 H new ATOM 218 N PRO A 14 1.350 -1.779 -12.857 1.00 0.00 N ATOM 219 CA PRO A 14 0.804 -2.431 -14.066 1.00 0.00 C ATOM 220 C PRO A 14 -0.265 -3.469 -13.686 1.00 0.00 C ATOM 221 O PRO A 14 -1.428 -3.324 -14.005 1.00 0.00 O ATOM 222 CB PRO A 14 2.024 -3.103 -14.743 1.00 0.00 C ATOM 223 CG PRO A 14 3.252 -2.888 -13.810 1.00 0.00 C ATOM 224 CD PRO A 14 2.812 -1.934 -12.680 1.00 0.00 C ATOM 0 HA PRO A 14 0.313 -1.722 -14.733 1.00 0.00 H new ATOM 0 HB2 PRO A 14 1.840 -4.166 -14.896 1.00 0.00 H new ATOM 0 HB3 PRO A 14 2.207 -2.666 -15.725 1.00 0.00 H new ATOM 0 HG2 PRO A 14 3.593 -3.838 -13.399 1.00 0.00 H new ATOM 0 HG3 PRO A 14 4.087 -2.464 -14.367 1.00 0.00 H new ATOM 0 HD2 PRO A 14 3.049 -2.347 -11.700 1.00 0.00 H new ATOM 0 HD3 PRO A 14 3.322 -0.974 -12.753 1.00 0.00 H new ATOM 232 N GLY A 15 0.130 -4.519 -13.022 1.00 0.00 N ATOM 233 CA GLY A 15 -0.845 -5.581 -12.632 1.00 0.00 C ATOM 234 C GLY A 15 -2.125 -4.953 -12.073 1.00 0.00 C ATOM 235 O GLY A 15 -3.213 -5.450 -12.285 1.00 0.00 O ATOM 0 H GLY A 15 1.092 -4.690 -12.730 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -1.084 -6.199 -13.497 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -0.398 -6.237 -11.885 1.00 0.00 H new ATOM 239 N LEU A 16 -2.005 -3.870 -11.353 1.00 0.00 N ATOM 240 CA LEU A 16 -3.216 -3.213 -10.769 1.00 0.00 C ATOM 241 C LEU A 16 -3.708 -2.109 -11.732 1.00 0.00 C ATOM 242 O LEU A 16 -2.904 -1.525 -12.427 1.00 0.00 O ATOM 243 CB LEU A 16 -2.826 -2.583 -9.427 1.00 0.00 C ATOM 244 CG LEU A 16 -2.047 -3.601 -8.586 1.00 0.00 C ATOM 245 CD1 LEU A 16 -1.788 -3.009 -7.199 1.00 0.00 C ATOM 246 CD2 LEU A 16 -2.863 -4.894 -8.448 1.00 0.00 C ATOM 0 H LEU A 16 -1.120 -3.409 -11.142 1.00 0.00 H new ATOM 0 HA LEU A 16 -4.011 -3.945 -10.622 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.218 -1.694 -9.595 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.719 -2.262 -8.892 1.00 0.00 H new ATOM 0 HG LEU A 16 -1.099 -3.828 -9.074 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -1.234 -3.727 -6.594 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.206 -2.093 -7.297 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.739 -2.785 -6.716 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -2.305 -5.614 -7.850 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -3.813 -4.675 -7.960 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -3.052 -5.313 -9.437 1.00 0.00 H new ATOM 258 N PRO A 17 -5.003 -1.832 -11.758 1.00 0.00 N ATOM 259 CA PRO A 17 -5.532 -0.780 -12.647 1.00 0.00 C ATOM 260 C PRO A 17 -4.793 0.543 -12.384 1.00 0.00 C ATOM 261 O PRO A 17 -4.027 0.661 -11.449 1.00 0.00 O ATOM 262 CB PRO A 17 -7.036 -0.674 -12.294 1.00 0.00 C ATOM 263 CG PRO A 17 -7.333 -1.734 -11.193 1.00 0.00 C ATOM 264 CD PRO A 17 -6.025 -2.518 -10.935 1.00 0.00 C ATOM 0 HA PRO A 17 -5.392 -1.008 -13.704 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -7.277 0.327 -11.937 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -7.651 -0.854 -13.176 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -7.677 -1.251 -10.278 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -8.127 -2.408 -11.515 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -5.757 -2.503 -9.879 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -6.128 -3.564 -11.223 1.00 0.00 H new ATOM 272 N LYS A 18 -5.016 1.533 -13.209 1.00 0.00 N ATOM 273 CA LYS A 18 -4.327 2.847 -13.019 1.00 0.00 C ATOM 274 C LYS A 18 -5.233 3.798 -12.234 1.00 0.00 C ATOM 275 O LYS A 18 -4.938 4.967 -12.085 1.00 0.00 O ATOM 276 CB LYS A 18 -4.017 3.453 -14.390 1.00 0.00 C ATOM 277 CG LYS A 18 -3.486 2.359 -15.318 1.00 0.00 C ATOM 278 CD LYS A 18 -2.838 3.000 -16.548 1.00 0.00 C ATOM 279 CE LYS A 18 -2.354 1.904 -17.499 1.00 0.00 C ATOM 280 NZ LYS A 18 -1.842 2.524 -18.753 1.00 0.00 N ATOM 0 H LYS A 18 -5.647 1.489 -14.009 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.401 2.696 -12.464 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -4.916 3.901 -14.814 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.280 4.250 -14.290 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -2.758 1.742 -14.791 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -4.299 1.701 -15.624 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -3.555 3.646 -17.055 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.001 3.629 -16.245 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -1.568 1.317 -17.024 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -3.171 1.219 -17.727 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -1.513 1.779 -19.400 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -2.604 3.066 -19.208 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -1.051 3.161 -18.528 1.00 0.00 H new ATOM 294 N THR A 19 -6.337 3.304 -11.732 1.00 0.00 N ATOM 295 CA THR A 19 -7.278 4.170 -10.951 1.00 0.00 C ATOM 296 C THR A 19 -7.692 3.442 -9.672 1.00 0.00 C ATOM 297 O THR A 19 -8.103 2.299 -9.700 1.00 0.00 O ATOM 298 CB THR A 19 -8.520 4.457 -11.798 1.00 0.00 C ATOM 299 OG1 THR A 19 -9.398 3.342 -11.742 1.00 0.00 O ATOM 300 CG2 THR A 19 -8.102 4.710 -13.247 1.00 0.00 C ATOM 0 H THR A 19 -6.630 2.332 -11.829 1.00 0.00 H new ATOM 0 HA THR A 19 -6.786 5.108 -10.693 1.00 0.00 H new ATOM 0 HB THR A 19 -9.030 5.339 -11.410 1.00 0.00 H new ATOM 0 HG1 THR A 19 -8.953 2.598 -11.286 1.00 0.00 H new ATOM 0 HG21 THR A 19 -8.986 4.914 -13.850 1.00 0.00 H new ATOM 0 HG22 THR A 19 -7.429 5.567 -13.287 1.00 0.00 H new ATOM 0 HG23 THR A 19 -7.592 3.829 -13.638 1.00 0.00 H new ATOM 308 N SER A 20 -7.585 4.094 -8.546 1.00 0.00 N ATOM 309 CA SER A 20 -7.971 3.439 -7.265 1.00 0.00 C ATOM 310 C SER A 20 -9.392 2.885 -7.386 1.00 0.00 C ATOM 311 O SER A 20 -9.740 1.903 -6.760 1.00 0.00 O ATOM 312 CB SER A 20 -7.916 4.463 -6.131 1.00 0.00 C ATOM 313 OG SER A 20 -8.535 5.670 -6.557 1.00 0.00 O ATOM 0 H SER A 20 -7.247 5.052 -8.459 1.00 0.00 H new ATOM 0 HA SER A 20 -7.280 2.624 -7.050 1.00 0.00 H new ATOM 0 HB2 SER A 20 -8.423 4.073 -5.248 1.00 0.00 H new ATOM 0 HB3 SER A 20 -6.881 4.652 -5.847 1.00 0.00 H new ATOM 0 HG SER A 20 -8.503 6.328 -5.831 1.00 0.00 H new ATOM 319 N ALA A 21 -10.213 3.503 -8.186 1.00 0.00 N ATOM 320 CA ALA A 21 -11.609 3.009 -8.346 1.00 0.00 C ATOM 321 C ALA A 21 -11.580 1.530 -8.735 1.00 0.00 C ATOM 322 O ALA A 21 -12.422 0.754 -8.329 1.00 0.00 O ATOM 323 CB ALA A 21 -12.311 3.812 -9.442 1.00 0.00 C ATOM 0 H ALA A 21 -9.979 4.329 -8.737 1.00 0.00 H new ATOM 0 HA ALA A 21 -12.150 3.129 -7.407 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -13.333 3.451 -9.560 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -12.328 4.866 -9.166 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -11.773 3.692 -10.382 1.00 0.00 H new ATOM 329 N GLY A 22 -10.615 1.137 -9.520 1.00 0.00 N ATOM 330 CA GLY A 22 -10.525 -0.291 -9.938 1.00 0.00 C ATOM 331 C GLY A 22 -9.831 -1.101 -8.842 1.00 0.00 C ATOM 332 O GLY A 22 -10.158 -2.247 -8.604 1.00 0.00 O ATOM 0 H GLY A 22 -9.884 1.744 -9.891 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -11.522 -0.690 -10.124 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -9.970 -0.373 -10.872 1.00 0.00 H new ATOM 336 N VAL A 23 -8.876 -0.516 -8.172 1.00 0.00 N ATOM 337 CA VAL A 23 -8.165 -1.258 -7.093 1.00 0.00 C ATOM 338 C VAL A 23 -9.140 -1.551 -5.953 1.00 0.00 C ATOM 339 O VAL A 23 -9.289 -2.679 -5.530 1.00 0.00 O ATOM 340 CB VAL A 23 -7.004 -0.412 -6.564 1.00 0.00 C ATOM 341 CG1 VAL A 23 -6.190 -1.233 -5.560 1.00 0.00 C ATOM 342 CG2 VAL A 23 -6.103 0.003 -7.728 1.00 0.00 C ATOM 0 H VAL A 23 -8.558 0.441 -8.325 1.00 0.00 H new ATOM 0 HA VAL A 23 -7.776 -2.194 -7.493 1.00 0.00 H new ATOM 0 HB VAL A 23 -7.398 0.478 -6.073 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -5.363 -0.631 -5.183 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -6.830 -1.531 -4.730 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -5.796 -2.123 -6.052 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -5.276 0.605 -7.351 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -5.709 -0.887 -8.219 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -6.680 0.587 -8.445 1.00 0.00 H new ATOM 352 N ILE A 24 -9.804 -0.547 -5.450 1.00 0.00 N ATOM 353 CA ILE A 24 -10.769 -0.777 -4.338 1.00 0.00 C ATOM 354 C ILE A 24 -11.815 -1.800 -4.786 1.00 0.00 C ATOM 355 O ILE A 24 -12.103 -2.752 -4.088 1.00 0.00 O ATOM 356 CB ILE A 24 -11.449 0.547 -3.970 1.00 0.00 C ATOM 357 CG1 ILE A 24 -10.405 1.479 -3.335 1.00 0.00 C ATOM 358 CG2 ILE A 24 -12.586 0.283 -2.975 1.00 0.00 C ATOM 359 CD1 ILE A 24 -10.993 2.885 -3.106 1.00 0.00 C ATOM 0 H ILE A 24 -9.720 0.421 -5.760 1.00 0.00 H new ATOM 0 HA ILE A 24 -10.244 -1.160 -3.463 1.00 0.00 H new ATOM 0 HB ILE A 24 -11.864 1.014 -4.864 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -10.068 1.062 -2.386 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -9.530 1.547 -3.982 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -13.068 1.225 -2.715 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -13.318 -0.386 -3.428 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -12.181 -0.178 -2.074 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -10.236 3.527 -2.656 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -11.307 3.308 -4.060 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -11.853 2.816 -2.440 1.00 0.00 H new ATOM 371 N TYR A 25 -12.383 -1.616 -5.946 1.00 0.00 N ATOM 372 CA TYR A 25 -13.404 -2.585 -6.432 1.00 0.00 C ATOM 373 C TYR A 25 -12.769 -3.972 -6.539 1.00 0.00 C ATOM 374 O TYR A 25 -13.338 -4.963 -6.126 1.00 0.00 O ATOM 375 CB TYR A 25 -13.912 -2.147 -7.807 1.00 0.00 C ATOM 376 CG TYR A 25 -15.115 -2.978 -8.187 1.00 0.00 C ATOM 377 CD1 TYR A 25 -14.940 -4.222 -8.824 1.00 0.00 C ATOM 378 CD2 TYR A 25 -16.412 -2.510 -7.902 1.00 0.00 C ATOM 379 CE1 TYR A 25 -16.061 -4.997 -9.176 1.00 0.00 C ATOM 380 CE2 TYR A 25 -17.534 -3.285 -8.254 1.00 0.00 C ATOM 381 CZ TYR A 25 -17.358 -4.528 -8.891 1.00 0.00 C ATOM 382 OH TYR A 25 -18.458 -5.288 -9.237 1.00 0.00 O ATOM 0 H TYR A 25 -12.185 -0.839 -6.576 1.00 0.00 H new ATOM 0 HA TYR A 25 -14.240 -2.618 -5.733 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -14.178 -1.090 -7.789 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -13.125 -2.265 -8.552 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -13.945 -4.581 -9.042 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -16.546 -1.556 -7.413 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -15.927 -5.951 -9.664 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -18.529 -2.926 -8.035 1.00 0.00 H new ATOM 0 HH TYR A 25 -19.276 -4.820 -8.969 1.00 0.00 H new ATOM 392 N VAL A 26 -11.589 -4.046 -7.089 1.00 0.00 N ATOM 393 CA VAL A 26 -10.908 -5.364 -7.222 1.00 0.00 C ATOM 394 C VAL A 26 -10.372 -5.796 -5.856 1.00 0.00 C ATOM 395 O VAL A 26 -10.084 -6.955 -5.630 1.00 0.00 O ATOM 396 CB VAL A 26 -9.749 -5.242 -8.214 1.00 0.00 C ATOM 397 CG1 VAL A 26 -8.943 -6.542 -8.229 1.00 0.00 C ATOM 398 CG2 VAL A 26 -10.305 -4.975 -9.614 1.00 0.00 C ATOM 0 H VAL A 26 -11.066 -3.249 -7.453 1.00 0.00 H new ATOM 0 HA VAL A 26 -11.617 -6.108 -7.586 1.00 0.00 H new ATOM 0 HB VAL A 26 -9.102 -4.419 -7.912 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -8.119 -6.451 -8.937 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -8.546 -6.736 -7.232 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -9.589 -7.367 -8.529 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -9.481 -4.888 -10.322 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -10.953 -5.799 -9.911 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -10.877 -4.047 -9.607 1.00 0.00 H new ATOM 408 N ALA A 27 -10.243 -4.876 -4.940 1.00 0.00 N ATOM 409 CA ALA A 27 -9.735 -5.245 -3.590 1.00 0.00 C ATOM 410 C ALA A 27 -10.710 -6.234 -2.958 1.00 0.00 C ATOM 411 O ALA A 27 -10.334 -7.088 -2.184 1.00 0.00 O ATOM 412 CB ALA A 27 -9.630 -3.995 -2.716 1.00 0.00 C ATOM 0 H ALA A 27 -10.466 -3.889 -5.068 1.00 0.00 H new ATOM 0 HA ALA A 27 -8.747 -5.697 -3.676 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -9.258 -4.271 -1.729 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -8.943 -3.285 -3.177 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -10.614 -3.536 -2.617 1.00 0.00 H new ATOM 418 N LYS A 28 -11.964 -6.127 -3.296 1.00 0.00 N ATOM 419 CA LYS A 28 -12.971 -7.064 -2.729 1.00 0.00 C ATOM 420 C LYS A 28 -12.766 -8.447 -3.351 1.00 0.00 C ATOM 421 O LYS A 28 -13.044 -9.461 -2.743 1.00 0.00 O ATOM 422 CB LYS A 28 -14.376 -6.551 -3.052 1.00 0.00 C ATOM 423 CG LYS A 28 -14.576 -5.168 -2.416 1.00 0.00 C ATOM 424 CD LYS A 28 -15.758 -4.457 -3.084 1.00 0.00 C ATOM 425 CE LYS A 28 -16.215 -3.285 -2.213 1.00 0.00 C ATOM 426 NZ LYS A 28 -15.130 -2.265 -2.143 1.00 0.00 N ATOM 0 H LYS A 28 -12.335 -5.430 -3.941 1.00 0.00 H new ATOM 0 HA LYS A 28 -12.855 -7.130 -1.647 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -14.513 -6.490 -4.132 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -15.125 -7.248 -2.675 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -14.759 -5.272 -1.347 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -13.670 -4.572 -2.528 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -15.468 -4.097 -4.071 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -16.581 -5.157 -3.229 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -17.120 -2.841 -2.628 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -16.463 -3.637 -1.212 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -15.504 -1.388 -1.728 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -14.354 -2.624 -1.551 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -14.774 -2.071 -3.101 1.00 0.00 H new ATOM 440 N LYS A 29 -12.274 -8.494 -4.561 1.00 0.00 N ATOM 441 CA LYS A 29 -12.044 -9.808 -5.224 1.00 0.00 C ATOM 442 C LYS A 29 -10.967 -10.580 -4.455 1.00 0.00 C ATOM 443 O LYS A 29 -10.647 -11.707 -4.774 1.00 0.00 O ATOM 444 CB LYS A 29 -11.578 -9.582 -6.669 1.00 0.00 C ATOM 445 CG LYS A 29 -12.650 -8.806 -7.459 1.00 0.00 C ATOM 446 CD LYS A 29 -13.702 -9.773 -8.040 1.00 0.00 C ATOM 447 CE LYS A 29 -13.225 -10.329 -9.387 1.00 0.00 C ATOM 448 NZ LYS A 29 -14.294 -11.186 -9.975 1.00 0.00 N ATOM 0 H LYS A 29 -12.022 -7.678 -5.118 1.00 0.00 H new ATOM 0 HA LYS A 29 -12.972 -10.380 -5.230 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -10.640 -9.027 -6.674 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -11.384 -10.541 -7.150 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -13.136 -8.080 -6.807 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -12.179 -8.244 -8.266 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -13.878 -10.592 -7.342 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -14.652 -9.254 -8.169 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -12.985 -9.511 -10.066 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -12.312 -10.909 -9.251 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -13.972 -11.564 -10.889 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -14.502 -11.973 -9.328 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -15.154 -10.619 -10.118 1.00 0.00 H new ATOM 462 N GLN A 30 -10.406 -9.974 -3.442 1.00 0.00 N ATOM 463 CA GLN A 30 -9.348 -10.656 -2.639 1.00 0.00 C ATOM 464 C GLN A 30 -9.411 -10.137 -1.202 1.00 0.00 C ATOM 465 O GLN A 30 -9.663 -10.878 -0.272 1.00 0.00 O ATOM 466 CB GLN A 30 -7.972 -10.345 -3.236 1.00 0.00 C ATOM 467 CG GLN A 30 -7.899 -10.892 -4.664 1.00 0.00 C ATOM 468 CD GLN A 30 -6.453 -10.834 -5.160 1.00 0.00 C ATOM 469 OE1 GLN A 30 -5.708 -11.782 -5.010 1.00 0.00 O ATOM 470 NE2 GLN A 30 -6.022 -9.752 -5.749 1.00 0.00 N ATOM 0 H GLN A 30 -10.637 -9.029 -3.134 1.00 0.00 H new ATOM 0 HA GLN A 30 -9.508 -11.734 -2.652 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -7.800 -9.269 -3.238 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -7.189 -10.792 -2.624 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -8.263 -11.919 -4.690 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -8.544 -10.309 -5.321 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -6.648 -8.956 -5.875 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -5.060 -9.702 -6.083 1.00 0.00 H new ATOM 479 N GLY A 31 -9.201 -8.860 -1.017 1.00 0.00 N ATOM 480 CA GLY A 31 -9.267 -8.275 0.355 1.00 0.00 C ATOM 481 C GLY A 31 -7.888 -8.305 1.014 1.00 0.00 C ATOM 482 O GLY A 31 -7.730 -8.801 2.112 1.00 0.00 O ATOM 0 H GLY A 31 -8.986 -8.195 -1.760 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -9.630 -7.248 0.302 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -9.979 -8.834 0.962 1.00 0.00 H new ATOM 486 N TRP A 32 -6.886 -7.770 0.368 1.00 0.00 N ATOM 487 CA TRP A 32 -5.529 -7.768 0.986 1.00 0.00 C ATOM 488 C TRP A 32 -5.634 -7.221 2.412 1.00 0.00 C ATOM 489 O TRP A 32 -6.410 -6.327 2.685 1.00 0.00 O ATOM 490 CB TRP A 32 -4.584 -6.883 0.172 1.00 0.00 C ATOM 491 CG TRP A 32 -4.648 -7.259 -1.273 1.00 0.00 C ATOM 492 CD1 TRP A 32 -4.408 -8.496 -1.765 1.00 0.00 C ATOM 493 CD2 TRP A 32 -4.916 -6.405 -2.421 1.00 0.00 C ATOM 494 NE1 TRP A 32 -4.543 -8.466 -3.143 1.00 0.00 N ATOM 495 CE2 TRP A 32 -4.849 -7.199 -3.598 1.00 0.00 C ATOM 496 CE3 TRP A 32 -5.218 -5.031 -2.558 1.00 0.00 C ATOM 497 CZ2 TRP A 32 -5.073 -6.649 -4.868 1.00 0.00 C ATOM 498 CZ3 TRP A 32 -5.440 -4.471 -3.834 1.00 0.00 C ATOM 499 CH2 TRP A 32 -5.368 -5.279 -4.986 1.00 0.00 C ATOM 0 H TRP A 32 -6.948 -7.338 -0.554 1.00 0.00 H new ATOM 0 HA TRP A 32 -5.137 -8.785 1.003 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -4.857 -5.835 0.296 1.00 0.00 H new ATOM 0 HB3 TRP A 32 -3.564 -6.992 0.540 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -4.153 -9.366 -1.178 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -4.430 -9.280 -3.747 1.00 0.00 H new ATOM 0 HE3 TRP A 32 -5.279 -4.405 -1.680 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -5.019 -7.272 -5.748 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 -5.666 -3.419 -3.928 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -5.539 -4.846 -5.960 1.00 0.00 H new ATOM 510 N GLN A 33 -4.863 -7.748 3.324 1.00 0.00 N ATOM 511 CA GLN A 33 -4.926 -7.254 4.732 1.00 0.00 C ATOM 512 C GLN A 33 -4.898 -5.722 4.739 1.00 0.00 C ATOM 513 O GLN A 33 -3.848 -5.112 4.731 1.00 0.00 O ATOM 514 CB GLN A 33 -3.728 -7.792 5.516 1.00 0.00 C ATOM 515 CG GLN A 33 -3.894 -7.451 6.999 1.00 0.00 C ATOM 516 CD GLN A 33 -2.746 -8.070 7.797 1.00 0.00 C ATOM 517 OE1 GLN A 33 -2.944 -8.554 8.893 1.00 0.00 O ATOM 518 NE2 GLN A 33 -1.543 -8.076 7.290 1.00 0.00 N ATOM 0 H GLN A 33 -4.193 -8.498 3.157 1.00 0.00 H new ATOM 0 HA GLN A 33 -5.849 -7.601 5.197 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -3.650 -8.871 5.387 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -2.804 -7.358 5.133 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -3.904 -6.370 7.135 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -4.849 -7.827 7.365 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -1.375 -7.670 6.369 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -0.771 -8.487 7.814 1.00 0.00 H new ATOM 527 N ASN A 34 -6.052 -5.100 4.747 1.00 0.00 N ATOM 528 CA ASN A 34 -6.119 -3.603 4.751 1.00 0.00 C ATOM 529 C ASN A 34 -6.535 -3.111 6.141 1.00 0.00 C ATOM 530 O ASN A 34 -7.621 -3.391 6.606 1.00 0.00 O ATOM 531 CB ASN A 34 -7.162 -3.147 3.721 1.00 0.00 C ATOM 532 CG ASN A 34 -8.377 -4.075 3.782 1.00 0.00 C ATOM 533 OD1 ASN A 34 -9.167 -4.000 4.702 1.00 0.00 O ATOM 534 ND2 ASN A 34 -8.561 -4.953 2.833 1.00 0.00 N ATOM 0 H ASN A 34 -6.958 -5.568 4.751 1.00 0.00 H new ATOM 0 HA ASN A 34 -5.141 -3.192 4.499 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -7.465 -2.120 3.924 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -6.731 -3.160 2.720 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -9.368 -5.576 2.864 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -7.898 -5.016 2.061 1.00 0.00 H new ATOM 541 N ARG A 35 -5.685 -2.371 6.807 1.00 0.00 N ATOM 542 CA ARG A 35 -6.047 -1.858 8.163 1.00 0.00 C ATOM 543 C ARG A 35 -6.773 -0.517 8.023 1.00 0.00 C ATOM 544 O ARG A 35 -6.325 0.375 7.334 1.00 0.00 O ATOM 545 CB ARG A 35 -4.780 -1.674 9.010 1.00 0.00 C ATOM 546 CG ARG A 35 -3.788 -0.760 8.285 1.00 0.00 C ATOM 547 CD ARG A 35 -2.463 -0.745 9.048 1.00 0.00 C ATOM 548 NE ARG A 35 -1.544 0.252 8.431 1.00 0.00 N ATOM 549 CZ ARG A 35 -0.483 0.649 9.078 1.00 0.00 C ATOM 550 NH1 ARG A 35 -0.226 0.170 10.263 1.00 0.00 N ATOM 551 NH2 ARG A 35 0.321 1.525 8.539 1.00 0.00 N ATOM 0 H ARG A 35 -4.760 -2.101 6.472 1.00 0.00 H new ATOM 0 HA ARG A 35 -6.701 -2.577 8.656 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -5.040 -1.246 9.978 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -4.319 -2.643 9.203 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -3.630 -1.112 7.266 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -4.191 0.250 8.214 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -2.637 -0.496 10.095 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -2.008 -1.735 9.028 1.00 0.00 H new ATOM 0 HE ARG A 35 -1.744 0.624 7.503 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -0.854 -0.515 10.684 1.00 0.00 H new ATOM 0 HH12 ARG A 35 0.603 0.480 10.769 1.00 0.00 H new ATOM 0 HH21 ARG A 35 0.120 1.899 7.612 1.00 0.00 H new ATOM 0 HH22 ARG A 35 1.150 1.835 9.045 1.00 0.00 H new ATOM 723 N GLU A 47 -6.241 1.065 4.119 1.00 0.00 N ATOM 724 CA GLU A 47 -4.784 0.934 3.811 1.00 0.00 C ATOM 725 C GLU A 47 -4.544 -0.442 3.189 1.00 0.00 C ATOM 726 O GLU A 47 -5.429 -1.272 3.157 1.00 0.00 O ATOM 727 CB GLU A 47 -3.979 1.059 5.111 1.00 0.00 C ATOM 728 CG GLU A 47 -3.829 2.535 5.486 1.00 0.00 C ATOM 729 CD GLU A 47 -3.084 2.651 6.817 1.00 0.00 C ATOM 730 OE1 GLU A 47 -1.865 2.633 6.794 1.00 0.00 O ATOM 731 OE2 GLU A 47 -3.745 2.756 7.836 1.00 0.00 O ATOM 0 HA GLU A 47 -4.471 1.716 3.119 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -4.481 0.519 5.914 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -2.996 0.604 4.987 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -3.285 3.066 4.705 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -4.810 3.003 5.565 1.00 0.00 H new ATOM 738 N TYR A 48 -3.360 -0.694 2.689 1.00 0.00 N ATOM 739 CA TYR A 48 -3.068 -2.023 2.064 1.00 0.00 C ATOM 740 C TYR A 48 -1.706 -2.531 2.535 1.00 0.00 C ATOM 741 O TYR A 48 -0.704 -1.854 2.419 1.00 0.00 O ATOM 742 CB TYR A 48 -3.059 -1.876 0.541 1.00 0.00 C ATOM 743 CG TYR A 48 -4.467 -1.617 0.053 1.00 0.00 C ATOM 744 CD1 TYR A 48 -5.455 -2.611 0.198 1.00 0.00 C ATOM 745 CD2 TYR A 48 -4.794 -0.384 -0.545 1.00 0.00 C ATOM 746 CE1 TYR A 48 -6.766 -2.373 -0.255 1.00 0.00 C ATOM 747 CE2 TYR A 48 -6.105 -0.146 -0.996 1.00 0.00 C ATOM 748 CZ TYR A 48 -7.092 -1.141 -0.852 1.00 0.00 C ATOM 749 OH TYR A 48 -8.377 -0.907 -1.295 1.00 0.00 O ATOM 0 H TYR A 48 -2.581 -0.036 2.686 1.00 0.00 H new ATOM 0 HA TYR A 48 -3.837 -2.736 2.359 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -2.404 -1.056 0.248 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -2.663 -2.781 0.080 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -5.206 -3.556 0.657 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -4.038 0.379 -0.657 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -7.522 -3.136 -0.144 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -6.355 0.800 -1.453 1.00 0.00 H new ATOM 0 HH TYR A 48 -9.010 -1.412 -0.743 1.00 0.00 H new ATOM 759 N ASN A 49 -1.660 -3.727 3.057 1.00 0.00 N ATOM 760 CA ASN A 49 -0.363 -4.287 3.527 1.00 0.00 C ATOM 761 C ASN A 49 0.453 -4.729 2.311 1.00 0.00 C ATOM 762 O ASN A 49 0.093 -5.655 1.613 1.00 0.00 O ATOM 763 CB ASN A 49 -0.626 -5.491 4.434 1.00 0.00 C ATOM 764 CG ASN A 49 0.706 -6.092 4.886 1.00 0.00 C ATOM 765 OD1 ASN A 49 1.760 -5.612 4.518 1.00 0.00 O ATOM 766 ND2 ASN A 49 0.705 -7.132 5.675 1.00 0.00 N ATOM 0 H ASN A 49 -2.466 -4.340 3.178 1.00 0.00 H new ATOM 0 HA ASN A 49 0.188 -3.531 4.087 1.00 0.00 H new ATOM 0 HB2 ASN A 49 -1.212 -5.185 5.301 1.00 0.00 H new ATOM 0 HB3 ASN A 49 -1.212 -6.240 3.901 1.00 0.00 H new ATOM 0 HD21 ASN A 49 1.588 -7.540 5.982 1.00 0.00 H new ATOM 0 HD22 ASN A 49 -0.179 -7.536 5.985 1.00 0.00 H new ATOM 773 N ALA A 50 1.544 -4.066 2.045 1.00 0.00 N ATOM 774 CA ALA A 50 2.376 -4.441 0.868 1.00 0.00 C ATOM 775 C ALA A 50 2.725 -5.930 0.927 1.00 0.00 C ATOM 776 O ALA A 50 2.991 -6.552 -0.081 1.00 0.00 O ATOM 777 CB ALA A 50 3.666 -3.617 0.872 1.00 0.00 C ATOM 0 H ALA A 50 1.895 -3.280 2.592 1.00 0.00 H new ATOM 0 HA ALA A 50 1.814 -4.240 -0.044 1.00 0.00 H new ATOM 0 HB1 ALA A 50 4.275 -3.891 0.011 1.00 0.00 H new ATOM 0 HB2 ALA A 50 3.420 -2.556 0.820 1.00 0.00 H new ATOM 0 HB3 ALA A 50 4.222 -3.816 1.788 1.00 0.00 H new ATOM 783 N ASN A 51 2.734 -6.506 2.098 1.00 0.00 N ATOM 784 CA ASN A 51 3.077 -7.953 2.215 1.00 0.00 C ATOM 785 C ASN A 51 1.942 -8.813 1.648 1.00 0.00 C ATOM 786 O ASN A 51 2.145 -9.948 1.268 1.00 0.00 O ATOM 787 CB ASN A 51 3.290 -8.304 3.688 1.00 0.00 C ATOM 788 CG ASN A 51 4.469 -7.500 4.239 1.00 0.00 C ATOM 789 OD1 ASN A 51 4.487 -6.288 4.154 1.00 0.00 O ATOM 790 ND2 ASN A 51 5.462 -8.129 4.806 1.00 0.00 N ATOM 0 H ASN A 51 2.519 -6.038 2.979 1.00 0.00 H new ATOM 0 HA ASN A 51 3.988 -8.150 1.650 1.00 0.00 H new ATOM 0 HB2 ASN A 51 2.388 -8.085 4.259 1.00 0.00 H new ATOM 0 HB3 ASN A 51 3.483 -9.372 3.794 1.00 0.00 H new ATOM 0 HD21 ASN A 51 6.253 -7.603 5.178 1.00 0.00 H new ATOM 0 HD22 ASN A 51 5.447 -9.146 4.877 1.00 0.00 H new ATOM 797 N SER A 52 0.747 -8.288 1.596 1.00 0.00 N ATOM 798 CA SER A 52 -0.401 -9.083 1.064 1.00 0.00 C ATOM 799 C SER A 52 -0.529 -8.883 -0.452 1.00 0.00 C ATOM 800 O SER A 52 -1.259 -9.592 -1.116 1.00 0.00 O ATOM 801 CB SER A 52 -1.686 -8.626 1.754 1.00 0.00 C ATOM 802 OG SER A 52 -1.718 -9.148 3.075 1.00 0.00 O ATOM 0 H SER A 52 0.515 -7.342 1.899 1.00 0.00 H new ATOM 0 HA SER A 52 -0.229 -10.141 1.263 1.00 0.00 H new ATOM 0 HB2 SER A 52 -1.732 -7.537 1.779 1.00 0.00 H new ATOM 0 HB3 SER A 52 -2.556 -8.969 1.193 1.00 0.00 H new ATOM 0 HG SER A 52 -2.510 -9.715 3.184 1.00 0.00 H new ATOM 808 N LEU A 53 0.165 -7.926 -1.008 1.00 0.00 N ATOM 809 CA LEU A 53 0.065 -7.699 -2.481 1.00 0.00 C ATOM 810 C LEU A 53 0.708 -8.889 -3.225 1.00 0.00 C ATOM 811 O LEU A 53 1.644 -9.475 -2.718 1.00 0.00 O ATOM 812 CB LEU A 53 0.819 -6.415 -2.849 1.00 0.00 C ATOM 813 CG LEU A 53 0.128 -5.187 -2.240 1.00 0.00 C ATOM 814 CD1 LEU A 53 0.959 -3.940 -2.567 1.00 0.00 C ATOM 815 CD2 LEU A 53 -1.293 -5.024 -2.820 1.00 0.00 C ATOM 0 H LEU A 53 0.793 -7.295 -0.511 1.00 0.00 H new ATOM 0 HA LEU A 53 -0.983 -7.607 -2.765 1.00 0.00 H new ATOM 0 HB2 LEU A 53 1.847 -6.475 -2.491 1.00 0.00 H new ATOM 0 HB3 LEU A 53 0.865 -6.312 -3.933 1.00 0.00 H new ATOM 0 HG LEU A 53 0.050 -5.317 -1.161 1.00 0.00 H new ATOM 0 HD11 LEU A 53 0.478 -3.060 -2.140 1.00 0.00 H new ATOM 0 HD12 LEU A 53 1.959 -4.048 -2.146 1.00 0.00 H new ATOM 0 HD13 LEU A 53 1.032 -3.824 -3.648 1.00 0.00 H new ATOM 0 HD21 LEU A 53 -1.768 -4.149 -2.377 1.00 0.00 H new ATOM 0 HD22 LEU A 53 -1.232 -4.896 -3.901 1.00 0.00 H new ATOM 0 HD23 LEU A 53 -1.883 -5.912 -2.592 1.00 0.00 H new ATOM 827 N PRO A 54 0.216 -9.219 -4.412 1.00 0.00 N ATOM 828 CA PRO A 54 0.791 -10.335 -5.191 1.00 0.00 C ATOM 829 C PRO A 54 2.283 -10.072 -5.446 1.00 0.00 C ATOM 830 O PRO A 54 2.929 -9.349 -4.713 1.00 0.00 O ATOM 831 CB PRO A 54 -0.017 -10.359 -6.514 1.00 0.00 C ATOM 832 CG PRO A 54 -1.016 -9.167 -6.470 1.00 0.00 C ATOM 833 CD PRO A 54 -0.924 -8.535 -5.065 1.00 0.00 C ATOM 0 HA PRO A 54 0.727 -11.292 -4.674 1.00 0.00 H new ATOM 0 HB2 PRO A 54 0.649 -10.270 -7.372 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -0.551 -11.303 -6.621 1.00 0.00 H new ATOM 0 HG2 PRO A 54 -0.771 -8.433 -7.237 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -2.031 -9.510 -6.670 1.00 0.00 H new ATOM 0 HD2 PRO A 54 -0.757 -7.460 -5.126 1.00 0.00 H new ATOM 0 HD3 PRO A 54 -1.847 -8.683 -4.504 1.00 0.00 H new ATOM 841 N VAL A 55 2.834 -10.655 -6.479 1.00 0.00 N ATOM 842 CA VAL A 55 4.282 -10.443 -6.788 1.00 0.00 C ATOM 843 C VAL A 55 4.428 -9.352 -7.852 1.00 0.00 C ATOM 844 O VAL A 55 5.352 -8.564 -7.825 1.00 0.00 O ATOM 845 CB VAL A 55 4.876 -11.745 -7.323 1.00 0.00 C ATOM 846 CG1 VAL A 55 6.389 -11.587 -7.487 1.00 0.00 C ATOM 847 CG2 VAL A 55 4.587 -12.881 -6.339 1.00 0.00 C ATOM 0 H VAL A 55 2.342 -11.272 -7.125 1.00 0.00 H new ATOM 0 HA VAL A 55 4.805 -10.139 -5.881 1.00 0.00 H new ATOM 0 HB VAL A 55 4.428 -11.977 -8.289 1.00 0.00 H new ATOM 0 HG11 VAL A 55 6.813 -12.516 -7.869 1.00 0.00 H new ATOM 0 HG12 VAL A 55 6.597 -10.779 -8.188 1.00 0.00 H new ATOM 0 HG13 VAL A 55 6.837 -11.354 -6.521 1.00 0.00 H new ATOM 0 HG21 VAL A 55 5.011 -13.810 -6.721 1.00 0.00 H new ATOM 0 HG22 VAL A 55 5.035 -12.648 -5.373 1.00 0.00 H new ATOM 0 HG23 VAL A 55 3.509 -12.995 -6.222 1.00 0.00 H new ATOM 857 N GLU A 56 3.528 -9.302 -8.794 1.00 0.00 N ATOM 858 CA GLU A 56 3.623 -8.265 -9.860 1.00 0.00 C ATOM 859 C GLU A 56 3.563 -6.872 -9.231 1.00 0.00 C ATOM 860 O GLU A 56 4.245 -5.958 -9.657 1.00 0.00 O ATOM 861 CB GLU A 56 2.459 -8.434 -10.839 1.00 0.00 C ATOM 862 CG GLU A 56 2.540 -9.815 -11.495 1.00 0.00 C ATOM 863 CD GLU A 56 1.437 -9.946 -12.546 1.00 0.00 C ATOM 864 OE1 GLU A 56 0.315 -9.569 -12.251 1.00 0.00 O ATOM 865 OE2 GLU A 56 1.733 -10.424 -13.629 1.00 0.00 O ATOM 0 H GLU A 56 2.731 -9.934 -8.872 1.00 0.00 H new ATOM 0 HA GLU A 56 4.567 -8.379 -10.392 1.00 0.00 H new ATOM 0 HB2 GLU A 56 1.510 -8.324 -10.315 1.00 0.00 H new ATOM 0 HB3 GLU A 56 2.495 -7.655 -11.601 1.00 0.00 H new ATOM 0 HG2 GLU A 56 3.517 -9.952 -11.959 1.00 0.00 H new ATOM 0 HG3 GLU A 56 2.433 -10.595 -10.741 1.00 0.00 H new ATOM 872 N ALA A 57 2.754 -6.698 -8.223 1.00 0.00 N ATOM 873 CA ALA A 57 2.653 -5.361 -7.577 1.00 0.00 C ATOM 874 C ALA A 57 3.852 -5.147 -6.652 1.00 0.00 C ATOM 875 O ALA A 57 4.265 -4.032 -6.405 1.00 0.00 O ATOM 876 CB ALA A 57 1.356 -5.286 -6.767 1.00 0.00 C ATOM 0 H ALA A 57 2.160 -7.423 -7.820 1.00 0.00 H new ATOM 0 HA ALA A 57 2.648 -4.585 -8.342 1.00 0.00 H new ATOM 0 HB1 ALA A 57 1.279 -4.308 -6.293 1.00 0.00 H new ATOM 0 HB2 ALA A 57 0.504 -5.436 -7.430 1.00 0.00 H new ATOM 0 HB3 ALA A 57 1.360 -6.061 -6.001 1.00 0.00 H new ATOM 882 N LYS A 58 4.421 -6.205 -6.141 1.00 0.00 N ATOM 883 CA LYS A 58 5.597 -6.051 -5.241 1.00 0.00 C ATOM 884 C LYS A 58 6.721 -5.344 -6.006 1.00 0.00 C ATOM 885 O LYS A 58 7.029 -4.196 -5.760 1.00 0.00 O ATOM 886 CB LYS A 58 6.083 -7.437 -4.788 1.00 0.00 C ATOM 887 CG LYS A 58 5.237 -7.942 -3.606 1.00 0.00 C ATOM 888 CD LYS A 58 5.770 -7.369 -2.283 1.00 0.00 C ATOM 889 CE LYS A 58 5.081 -8.068 -1.108 1.00 0.00 C ATOM 890 NZ LYS A 58 5.738 -9.381 -0.857 1.00 0.00 N ATOM 0 H LYS A 58 4.123 -7.166 -6.308 1.00 0.00 H new ATOM 0 HA LYS A 58 5.316 -5.463 -4.367 1.00 0.00 H new ATOM 0 HB2 LYS A 58 6.018 -8.141 -5.617 1.00 0.00 H new ATOM 0 HB3 LYS A 58 7.132 -7.384 -4.496 1.00 0.00 H new ATOM 0 HG2 LYS A 58 4.196 -7.649 -3.744 1.00 0.00 H new ATOM 0 HG3 LYS A 58 5.260 -9.031 -3.573 1.00 0.00 H new ATOM 0 HD2 LYS A 58 6.849 -7.511 -2.222 1.00 0.00 H new ATOM 0 HD3 LYS A 58 5.586 -6.295 -2.239 1.00 0.00 H new ATOM 0 HE2 LYS A 58 5.138 -7.444 -0.216 1.00 0.00 H new ATOM 0 HE3 LYS A 58 4.023 -8.214 -1.328 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 5.327 -9.818 -0.007 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 5.589 -10.006 -1.675 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 6.758 -9.237 -0.713 1.00 0.00 H new ATOM 904 N ALA A 59 7.334 -6.031 -6.936 1.00 0.00 N ATOM 905 CA ALA A 59 8.441 -5.414 -7.722 1.00 0.00 C ATOM 906 C ALA A 59 8.035 -4.012 -8.175 1.00 0.00 C ATOM 907 O ALA A 59 8.815 -3.082 -8.119 1.00 0.00 O ATOM 908 CB ALA A 59 8.736 -6.279 -8.951 1.00 0.00 C ATOM 0 H ALA A 59 7.114 -6.995 -7.184 1.00 0.00 H new ATOM 0 HA ALA A 59 9.332 -5.347 -7.097 1.00 0.00 H new ATOM 0 HB1 ALA A 59 9.545 -5.829 -9.527 1.00 0.00 H new ATOM 0 HB2 ALA A 59 9.031 -7.278 -8.630 1.00 0.00 H new ATOM 0 HB3 ALA A 59 7.843 -6.346 -9.572 1.00 0.00 H new ATOM 914 N ALA A 60 6.821 -3.849 -8.620 1.00 0.00 N ATOM 915 CA ALA A 60 6.375 -2.502 -9.071 1.00 0.00 C ATOM 916 C ALA A 60 6.338 -1.554 -7.870 1.00 0.00 C ATOM 917 O ALA A 60 6.631 -0.380 -7.983 1.00 0.00 O ATOM 918 CB ALA A 60 4.977 -2.606 -9.685 1.00 0.00 C ATOM 0 H ALA A 60 6.121 -4.587 -8.691 1.00 0.00 H new ATOM 0 HA ALA A 60 7.069 -2.118 -9.818 1.00 0.00 H new ATOM 0 HB1 ALA A 60 4.650 -1.620 -10.015 1.00 0.00 H new ATOM 0 HB2 ALA A 60 5.004 -3.284 -10.538 1.00 0.00 H new ATOM 0 HB3 ALA A 60 4.280 -2.988 -8.940 1.00 0.00 H new ATOM 924 N LEU A 61 5.976 -2.056 -6.724 1.00 0.00 N ATOM 925 CA LEU A 61 5.912 -1.191 -5.512 1.00 0.00 C ATOM 926 C LEU A 61 7.317 -0.710 -5.130 1.00 0.00 C ATOM 927 O LEU A 61 7.534 0.455 -4.869 1.00 0.00 O ATOM 928 CB LEU A 61 5.314 -1.993 -4.351 1.00 0.00 C ATOM 929 CG LEU A 61 5.054 -1.069 -3.150 1.00 0.00 C ATOM 930 CD1 LEU A 61 3.943 -0.049 -3.482 1.00 0.00 C ATOM 931 CD2 LEU A 61 4.630 -1.923 -1.949 1.00 0.00 C ATOM 0 H LEU A 61 5.720 -3.032 -6.573 1.00 0.00 H new ATOM 0 HA LEU A 61 5.287 -0.323 -5.724 1.00 0.00 H new ATOM 0 HB2 LEU A 61 4.383 -2.464 -4.666 1.00 0.00 H new ATOM 0 HB3 LEU A 61 5.995 -2.794 -4.063 1.00 0.00 H new ATOM 0 HG LEU A 61 5.966 -0.520 -2.915 1.00 0.00 H new ATOM 0 HD11 LEU A 61 3.772 0.597 -2.620 1.00 0.00 H new ATOM 0 HD12 LEU A 61 4.249 0.557 -4.335 1.00 0.00 H new ATOM 0 HD13 LEU A 61 3.023 -0.580 -3.725 1.00 0.00 H new ATOM 0 HD21 LEU A 61 4.443 -1.277 -1.091 1.00 0.00 H new ATOM 0 HD22 LEU A 61 3.721 -2.471 -2.195 1.00 0.00 H new ATOM 0 HD23 LEU A 61 5.424 -2.628 -1.706 1.00 0.00 H new