USER MOD reduce.3.24.130724 H: found=0, std=0, add=492, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 490 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 Single : A 7 LYS NZ :NH3+ -157:sc= 0.973 (180deg=0.611) USER MOD Single : A 8 ASN : amide:sc= -2.27 K(o=-2.3,f=-2.9!) USER MOD Single : A 16 LYS NZ :NH3+ -104:sc= -0.038 (180deg=-0.85) USER MOD Single : A 17 SER OG : rot 180:sc= 0.608 USER MOD Single : A 19 ASN : amide:sc= -0.0134 X(o=-0.013,f=0) USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 82:sc= 0.928 USER MOD Single : A 29 ASN : amide:sc= -8.48! C(o=-8.5!,f=-20!) USER MOD Single : A 31 ASN : amide:sc= -1.42 K(o=-1.4,f=-0.81) USER MOD Single : A 33 HIS : no HE2:sc= -7.94! C(o=-7.9!,f=-6.1!) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 130:sc= -0.0198 USER MOD Single : A 43 MET CE :methyl -138:sc= -0.585 (180deg=-2.52!) USER MOD Single : A 44 THR OG1 : rot -160:sc= -0.322 USER MOD Single : A 45 LYS NZ :NH3+ 175:sc= -0.114 (180deg=-0.173) USER MOD Single : A 49 CYS SG : rot 18:sc= 0.798 USER MOD Single : A 57 ASN : amide:sc= 0.492 K(o=0.49,f=-13!) USER MOD Single : A 59 HIS : no HD1:sc= -0.132 X(o=-0.13,f=-0.0017) USER MOD Single : A 63 THR OG1 : rot 180:sc= 0 USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD Single : A 67 HIS : no HE2:sc= -0.768 K(o=-0.77,f=-7.7!) USER MOD Single : A 69 THR OG1 : rot 81:sc= 0.0239 USER MOD ----------------------------------------------------------------- ATOM 89 N GLY A 6 9.450 -4.192 -5.672 1.00 0.00 N ATOM 90 CA GLY A 6 8.134 -4.742 -5.939 1.00 0.00 C ATOM 91 C GLY A 6 7.600 -4.335 -7.296 1.00 0.00 C ATOM 92 O GLY A 6 8.062 -3.362 -7.890 1.00 0.00 O ATOM 0 HA2 GLY A 6 8.180 -5.830 -5.881 1.00 0.00 H new ATOM 0 HA3 GLY A 6 7.441 -4.411 -5.165 1.00 0.00 H new ATOM 96 N LYS A 7 6.613 -5.075 -7.782 1.00 0.00 N ATOM 97 CA LYS A 7 6.005 -4.790 -9.073 1.00 0.00 C ATOM 98 C LYS A 7 5.403 -3.382 -9.085 1.00 0.00 C ATOM 99 O LYS A 7 4.923 -2.893 -8.058 1.00 0.00 O ATOM 100 CB LYS A 7 4.959 -5.860 -9.382 1.00 0.00 C ATOM 101 CG LYS A 7 4.357 -5.745 -10.769 1.00 0.00 C ATOM 102 CD LYS A 7 3.476 -6.946 -11.093 1.00 0.00 C ATOM 103 CE LYS A 7 4.299 -8.132 -11.558 1.00 0.00 C ATOM 104 NZ LYS A 7 3.650 -9.426 -11.207 1.00 0.00 N ATOM 0 H LYS A 7 6.215 -5.880 -7.299 1.00 0.00 H new ATOM 0 HA LYS A 7 6.766 -4.817 -9.853 1.00 0.00 H new ATOM 0 HB2 LYS A 7 5.416 -6.844 -9.275 1.00 0.00 H new ATOM 0 HB3 LYS A 7 4.160 -5.798 -8.643 1.00 0.00 H new ATOM 0 HG2 LYS A 7 3.768 -4.830 -10.837 1.00 0.00 H new ATOM 0 HG3 LYS A 7 5.154 -5.666 -11.508 1.00 0.00 H new ATOM 0 HD2 LYS A 7 2.901 -7.225 -10.210 1.00 0.00 H new ATOM 0 HD3 LYS A 7 2.759 -6.674 -11.867 1.00 0.00 H new ATOM 0 HE2 LYS A 7 4.439 -8.077 -12.638 1.00 0.00 H new ATOM 0 HE3 LYS A 7 5.289 -8.087 -11.105 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 4.369 -10.177 -11.173 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 3.191 -9.343 -10.277 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 2.936 -9.662 -11.925 1.00 0.00 H new ATOM 118 N ASN A 8 5.467 -2.718 -10.244 1.00 0.00 N ATOM 119 CA ASN A 8 4.967 -1.348 -10.377 1.00 0.00 C ATOM 120 C ASN A 8 3.603 -1.275 -11.066 1.00 0.00 C ATOM 121 O ASN A 8 2.935 -0.251 -11.009 1.00 0.00 O ATOM 122 CB ASN A 8 5.976 -0.499 -11.153 1.00 0.00 C ATOM 123 CG ASN A 8 5.925 0.967 -10.765 1.00 0.00 C ATOM 124 OD1 ASN A 8 5.019 1.696 -11.171 1.00 0.00 O ATOM 125 ND2 ASN A 8 6.903 1.405 -9.981 1.00 0.00 N ATOM 0 H ASN A 8 5.860 -3.107 -11.101 1.00 0.00 H new ATOM 0 HA ASN A 8 4.840 -0.960 -9.366 1.00 0.00 H new ATOM 0 HB2 ASN A 8 6.981 -0.883 -10.976 1.00 0.00 H new ATOM 0 HB3 ASN A 8 5.781 -0.595 -12.221 1.00 0.00 H new ATOM 0 HD21 ASN A 8 6.925 2.382 -9.690 1.00 0.00 H new ATOM 0 HD22 ASN A 8 7.633 0.764 -9.669 1.00 0.00 H new ATOM 132 N ALA A 9 3.191 -2.349 -11.721 1.00 0.00 N ATOM 133 CA ALA A 9 1.905 -2.362 -12.411 1.00 0.00 C ATOM 134 C ALA A 9 1.381 -3.784 -12.535 1.00 0.00 C ATOM 135 O ALA A 9 2.112 -4.691 -12.928 1.00 0.00 O ATOM 136 CB ALA A 9 2.040 -1.726 -13.786 1.00 0.00 C ATOM 0 H ALA A 9 3.721 -3.218 -11.791 1.00 0.00 H new ATOM 0 HA ALA A 9 1.191 -1.782 -11.826 1.00 0.00 H new ATOM 0 HB1 ALA A 9 1.074 -1.742 -14.291 1.00 0.00 H new ATOM 0 HB2 ALA A 9 2.376 -0.695 -13.678 1.00 0.00 H new ATOM 0 HB3 ALA A 9 2.767 -2.285 -14.376 1.00 0.00 H new ATOM 142 N TRP A 10 0.114 -3.977 -12.193 1.00 0.00 N ATOM 143 CA TRP A 10 -0.498 -5.299 -12.264 1.00 0.00 C ATOM 144 C TRP A 10 -1.589 -5.348 -13.333 1.00 0.00 C ATOM 145 O TRP A 10 -2.776 -5.342 -13.021 1.00 0.00 O ATOM 146 CB TRP A 10 -1.078 -5.680 -10.900 1.00 0.00 C ATOM 147 CG TRP A 10 -0.031 -5.930 -9.857 1.00 0.00 C ATOM 148 CD1 TRP A 10 0.475 -7.142 -9.490 1.00 0.00 C ATOM 149 CD2 TRP A 10 0.639 -4.953 -9.042 1.00 0.00 C ATOM 150 NE1 TRP A 10 1.416 -6.983 -8.504 1.00 0.00 N ATOM 151 CE2 TRP A 10 1.534 -5.650 -8.209 1.00 0.00 C ATOM 152 CE3 TRP A 10 0.569 -3.562 -8.932 1.00 0.00 C ATOM 153 CZ2 TRP A 10 2.352 -5.002 -7.285 1.00 0.00 C ATOM 154 CZ3 TRP A 10 1.380 -2.920 -8.013 1.00 0.00 C ATOM 155 CH2 TRP A 10 2.261 -3.642 -7.201 1.00 0.00 C ATOM 0 H TRP A 10 -0.509 -3.239 -11.865 1.00 0.00 H new ATOM 0 HA TRP A 10 0.275 -6.017 -12.540 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -1.738 -4.882 -10.558 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -1.691 -6.575 -11.011 1.00 0.00 H new ATOM 0 HD1 TRP A 10 0.178 -8.090 -9.914 1.00 0.00 H new ATOM 0 HE1 TRP A 10 1.943 -7.736 -8.062 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -0.108 -2.996 -9.555 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 3.034 -5.556 -6.657 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 1.332 -1.845 -7.921 1.00 0.00 H new ATOM 0 HH2 TRP A 10 2.882 -3.113 -6.493 1.00 0.00 H new ATOM 166 N PRO A 11 -1.203 -5.389 -14.618 1.00 0.00 N ATOM 167 CA PRO A 11 -2.167 -5.434 -15.723 1.00 0.00 C ATOM 168 C PRO A 11 -3.134 -6.608 -15.604 1.00 0.00 C ATOM 169 O PRO A 11 -4.331 -6.474 -15.870 1.00 0.00 O ATOM 170 CB PRO A 11 -1.288 -5.587 -16.974 1.00 0.00 C ATOM 171 CG PRO A 11 0.062 -5.981 -16.473 1.00 0.00 C ATOM 172 CD PRO A 11 0.186 -5.392 -15.098 1.00 0.00 C ATOM 0 HA PRO A 11 -2.798 -4.545 -15.741 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -1.692 -6.344 -17.646 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -1.240 -4.654 -17.536 1.00 0.00 H new ATOM 0 HG2 PRO A 11 0.165 -7.066 -16.443 1.00 0.00 H new ATOM 0 HG3 PRO A 11 0.846 -5.605 -17.130 1.00 0.00 H new ATOM 0 HD2 PRO A 11 0.834 -5.991 -14.458 1.00 0.00 H new ATOM 0 HD3 PRO A 11 0.607 -4.387 -15.125 1.00 0.00 H new ATOM 179 N GLU A 12 -2.602 -7.758 -15.207 1.00 0.00 N ATOM 180 CA GLU A 12 -3.406 -8.966 -15.056 1.00 0.00 C ATOM 181 C GLU A 12 -4.488 -8.818 -13.983 1.00 0.00 C ATOM 182 O GLU A 12 -5.329 -9.704 -13.827 1.00 0.00 O ATOM 183 CB GLU A 12 -2.505 -10.155 -14.736 1.00 0.00 C ATOM 184 CG GLU A 12 -1.791 -10.030 -13.410 1.00 0.00 C ATOM 185 CD GLU A 12 -0.338 -9.633 -13.567 1.00 0.00 C ATOM 186 OE1 GLU A 12 -0.022 -8.912 -14.538 1.00 0.00 O ATOM 187 OE2 GLU A 12 0.484 -10.040 -12.720 1.00 0.00 O ATOM 0 H GLU A 12 -1.614 -7.880 -14.983 1.00 0.00 H new ATOM 0 HA GLU A 12 -3.917 -9.137 -16.004 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -3.105 -11.065 -14.732 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -1.765 -10.264 -15.529 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -2.302 -9.289 -12.795 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -1.849 -10.980 -12.879 1.00 0.00 H new ATOM 194 N LEU A 13 -4.480 -7.710 -13.245 1.00 0.00 N ATOM 195 CA LEU A 13 -5.485 -7.497 -12.209 1.00 0.00 C ATOM 196 C LEU A 13 -6.769 -6.927 -12.803 1.00 0.00 C ATOM 197 O LEU A 13 -7.838 -7.041 -12.207 1.00 0.00 O ATOM 198 CB LEU A 13 -4.959 -6.569 -11.107 1.00 0.00 C ATOM 199 CG LEU A 13 -4.052 -7.249 -10.072 1.00 0.00 C ATOM 200 CD1 LEU A 13 -3.756 -6.311 -8.912 1.00 0.00 C ATOM 201 CD2 LEU A 13 -4.690 -8.535 -9.564 1.00 0.00 C ATOM 0 H LEU A 13 -3.799 -6.957 -13.343 1.00 0.00 H new ATOM 0 HA LEU A 13 -5.706 -8.468 -11.765 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -4.407 -5.752 -11.572 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -5.809 -6.125 -10.589 1.00 0.00 H new ATOM 0 HG LEU A 13 -3.110 -7.498 -10.560 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -3.112 -6.815 -8.192 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -3.254 -5.418 -9.285 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.690 -6.027 -8.427 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -4.032 -9.003 -8.831 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -5.648 -8.306 -9.098 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -4.847 -9.218 -10.399 1.00 0.00 H new ATOM 213 N VAL A 14 -6.666 -6.324 -13.987 1.00 0.00 N ATOM 214 CA VAL A 14 -7.835 -5.749 -14.648 1.00 0.00 C ATOM 215 C VAL A 14 -8.908 -6.812 -14.873 1.00 0.00 C ATOM 216 O VAL A 14 -8.693 -7.777 -15.608 1.00 0.00 O ATOM 217 CB VAL A 14 -7.459 -5.114 -16.002 1.00 0.00 C ATOM 218 CG1 VAL A 14 -8.677 -4.475 -16.655 1.00 0.00 C ATOM 219 CG2 VAL A 14 -6.347 -4.093 -15.823 1.00 0.00 C ATOM 0 H VAL A 14 -5.793 -6.222 -14.504 1.00 0.00 H new ATOM 0 HA VAL A 14 -8.226 -4.972 -13.991 1.00 0.00 H new ATOM 0 HB VAL A 14 -7.096 -5.903 -16.660 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -8.389 -4.033 -17.609 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -9.440 -5.235 -16.823 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -9.075 -3.699 -16.001 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -6.095 -3.656 -16.789 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -6.680 -3.307 -15.145 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -5.467 -4.583 -15.406 1.00 0.00 H new ATOM 229 N GLY A 15 -10.058 -6.635 -14.228 1.00 0.00 N ATOM 230 CA GLY A 15 -11.137 -7.591 -14.365 1.00 0.00 C ATOM 231 C GLY A 15 -11.333 -8.427 -13.111 1.00 0.00 C ATOM 232 O GLY A 15 -12.341 -9.116 -12.969 1.00 0.00 O ATOM 0 H GLY A 15 -10.259 -5.846 -13.614 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -12.062 -7.061 -14.593 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -10.931 -8.249 -15.209 1.00 0.00 H new ATOM 236 N LYS A 16 -10.369 -8.360 -12.197 1.00 0.00 N ATOM 237 CA LYS A 16 -10.449 -9.111 -10.949 1.00 0.00 C ATOM 238 C LYS A 16 -11.063 -8.257 -9.844 1.00 0.00 C ATOM 239 O LYS A 16 -11.100 -7.035 -9.949 1.00 0.00 O ATOM 240 CB LYS A 16 -9.059 -9.588 -10.529 1.00 0.00 C ATOM 241 CG LYS A 16 -9.076 -10.595 -9.393 1.00 0.00 C ATOM 242 CD LYS A 16 -9.804 -11.872 -9.782 1.00 0.00 C ATOM 243 CE LYS A 16 -8.979 -12.711 -10.744 1.00 0.00 C ATOM 244 NZ LYS A 16 -9.344 -12.449 -12.162 1.00 0.00 N ATOM 0 H LYS A 16 -9.526 -7.795 -12.297 1.00 0.00 H new ATOM 0 HA LYS A 16 -11.088 -9.979 -11.112 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -8.562 -10.034 -11.391 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -8.464 -8.725 -10.229 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -8.053 -10.834 -9.103 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -9.559 -10.152 -8.522 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -10.025 -12.454 -8.887 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -10.760 -11.622 -10.243 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -7.920 -12.497 -10.596 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -9.125 -13.768 -10.521 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -9.921 -13.235 -12.523 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -9.888 -11.564 -12.223 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -8.479 -12.364 -12.733 1.00 0.00 H new ATOM 258 N SER A 17 -11.546 -8.903 -8.787 1.00 0.00 N ATOM 259 CA SER A 17 -12.158 -8.183 -7.674 1.00 0.00 C ATOM 260 C SER A 17 -11.149 -7.264 -6.996 1.00 0.00 C ATOM 261 O SER A 17 -9.981 -7.618 -6.837 1.00 0.00 O ATOM 262 CB SER A 17 -12.730 -9.163 -6.648 1.00 0.00 C ATOM 263 OG SER A 17 -11.727 -9.602 -5.746 1.00 0.00 O ATOM 0 H SER A 17 -11.526 -9.917 -8.677 1.00 0.00 H new ATOM 0 HA SER A 17 -12.968 -7.576 -8.078 1.00 0.00 H new ATOM 0 HB2 SER A 17 -13.537 -8.684 -6.094 1.00 0.00 H new ATOM 0 HB3 SER A 17 -13.162 -10.022 -7.162 1.00 0.00 H new ATOM 0 HG SER A 17 -12.119 -10.226 -5.100 1.00 0.00 H new ATOM 269 N GLY A 18 -11.609 -6.085 -6.586 1.00 0.00 N ATOM 270 CA GLY A 18 -10.733 -5.136 -5.924 1.00 0.00 C ATOM 271 C GLY A 18 -10.029 -5.739 -4.721 1.00 0.00 C ATOM 272 O GLY A 18 -8.916 -5.337 -4.381 1.00 0.00 O ATOM 0 H GLY A 18 -12.573 -5.771 -6.701 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -9.989 -4.776 -6.634 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -11.314 -4.271 -5.605 1.00 0.00 H new ATOM 276 N ASN A 19 -10.675 -6.711 -4.081 1.00 0.00 N ATOM 277 CA ASN A 19 -10.098 -7.368 -2.911 1.00 0.00 C ATOM 278 C ASN A 19 -8.941 -8.271 -3.317 1.00 0.00 C ATOM 279 O ASN A 19 -7.854 -8.206 -2.738 1.00 0.00 O ATOM 280 CB ASN A 19 -11.165 -8.179 -2.170 1.00 0.00 C ATOM 281 CG ASN A 19 -11.269 -7.793 -0.708 1.00 0.00 C ATOM 282 OD1 ASN A 19 -12.341 -7.426 -0.226 1.00 0.00 O ATOM 283 ND2 ASN A 19 -10.152 -7.868 0.007 1.00 0.00 N ATOM 0 H ASN A 19 -11.595 -7.060 -4.351 1.00 0.00 H new ATOM 0 HA ASN A 19 -9.717 -6.597 -2.242 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -12.131 -8.030 -2.652 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -10.930 -9.241 -2.247 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -10.161 -7.616 0.995 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -9.285 -8.177 -0.432 1.00 0.00 H new ATOM 290 N MET A 20 -9.180 -9.115 -4.316 1.00 0.00 N ATOM 291 CA MET A 20 -8.153 -10.027 -4.799 1.00 0.00 C ATOM 292 C MET A 20 -6.991 -9.237 -5.383 1.00 0.00 C ATOM 293 O MET A 20 -5.825 -9.566 -5.159 1.00 0.00 O ATOM 294 CB MET A 20 -8.730 -10.975 -5.849 1.00 0.00 C ATOM 295 CG MET A 20 -7.761 -12.065 -6.278 1.00 0.00 C ATOM 296 SD MET A 20 -7.482 -13.291 -4.985 1.00 0.00 S ATOM 297 CE MET A 20 -5.759 -13.694 -5.265 1.00 0.00 C ATOM 0 H MET A 20 -10.073 -9.185 -4.804 1.00 0.00 H new ATOM 0 HA MET A 20 -7.791 -10.622 -3.961 1.00 0.00 H new ATOM 0 HB2 MET A 20 -9.633 -11.438 -5.452 1.00 0.00 H new ATOM 0 HB3 MET A 20 -9.026 -10.398 -6.725 1.00 0.00 H new ATOM 0 HG2 MET A 20 -8.149 -12.562 -7.167 1.00 0.00 H new ATOM 0 HG3 MET A 20 -6.809 -11.612 -6.556 1.00 0.00 H new ATOM 0 HE1 MET A 20 -5.438 -14.443 -4.541 1.00 0.00 H new ATOM 0 HE2 MET A 20 -5.637 -14.089 -6.273 1.00 0.00 H new ATOM 0 HE3 MET A 20 -5.152 -12.796 -5.151 1.00 0.00 H new ATOM 307 N ALA A 21 -7.319 -8.179 -6.117 1.00 0.00 N ATOM 308 CA ALA A 21 -6.305 -7.326 -6.715 1.00 0.00 C ATOM 309 C ALA A 21 -5.425 -6.724 -5.629 1.00 0.00 C ATOM 310 O ALA A 21 -4.204 -6.879 -5.649 1.00 0.00 O ATOM 311 CB ALA A 21 -6.957 -6.229 -7.542 1.00 0.00 C ATOM 0 H ALA A 21 -8.279 -7.894 -6.311 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.682 -7.929 -7.376 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.185 -5.599 -7.983 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -7.556 -6.678 -8.334 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -7.598 -5.623 -6.902 1.00 0.00 H new ATOM 317 N ALA A 22 -6.059 -6.063 -4.663 1.00 0.00 N ATOM 318 CA ALA A 22 -5.335 -5.457 -3.554 1.00 0.00 C ATOM 319 C ALA A 22 -4.415 -6.476 -2.895 1.00 0.00 C ATOM 320 O ALA A 22 -3.259 -6.183 -2.596 1.00 0.00 O ATOM 321 CB ALA A 22 -6.306 -4.885 -2.530 1.00 0.00 C ATOM 0 H ALA A 22 -7.070 -5.935 -4.628 1.00 0.00 H new ATOM 0 HA ALA A 22 -4.726 -4.643 -3.948 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -5.747 -4.437 -1.709 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -6.928 -4.125 -3.003 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -6.940 -5.683 -2.144 1.00 0.00 H new ATOM 327 N ALA A 23 -4.936 -7.680 -2.671 1.00 0.00 N ATOM 328 CA ALA A 23 -4.154 -8.741 -2.051 1.00 0.00 C ATOM 329 C ALA A 23 -2.932 -9.069 -2.898 1.00 0.00 C ATOM 330 O ALA A 23 -1.826 -9.215 -2.380 1.00 0.00 O ATOM 331 CB ALA A 23 -5.008 -9.983 -1.843 1.00 0.00 C ATOM 0 H ALA A 23 -5.892 -7.942 -2.909 1.00 0.00 H new ATOM 0 HA ALA A 23 -3.813 -8.391 -1.076 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -4.407 -10.765 -1.379 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -5.851 -9.741 -1.195 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -5.379 -10.335 -2.806 1.00 0.00 H new ATOM 337 N THR A 24 -3.142 -9.176 -4.205 1.00 0.00 N ATOM 338 CA THR A 24 -2.060 -9.484 -5.131 1.00 0.00 C ATOM 339 C THR A 24 -0.969 -8.423 -5.064 1.00 0.00 C ATOM 340 O THR A 24 0.217 -8.742 -5.059 1.00 0.00 O ATOM 341 CB THR A 24 -2.598 -9.589 -6.559 1.00 0.00 C ATOM 342 OG1 THR A 24 -3.876 -10.201 -6.571 1.00 0.00 O ATOM 343 CG2 THR A 24 -1.698 -10.387 -7.476 1.00 0.00 C ATOM 0 H THR A 24 -4.053 -9.054 -4.647 1.00 0.00 H new ATOM 0 HA THR A 24 -1.628 -10.442 -4.841 1.00 0.00 H new ATOM 0 HB THR A 24 -2.650 -8.564 -6.926 1.00 0.00 H new ATOM 0 HG1 THR A 24 -4.561 -9.532 -6.361 1.00 0.00 H new ATOM 0 HG21 THR A 24 -2.136 -10.424 -8.474 1.00 0.00 H new ATOM 0 HG22 THR A 24 -0.718 -9.913 -7.527 1.00 0.00 H new ATOM 0 HG23 THR A 24 -1.591 -11.400 -7.089 1.00 0.00 H new ATOM 351 N VAL A 25 -1.378 -7.160 -5.014 1.00 0.00 N ATOM 352 CA VAL A 25 -0.433 -6.050 -4.952 1.00 0.00 C ATOM 353 C VAL A 25 0.340 -6.042 -3.638 1.00 0.00 C ATOM 354 O VAL A 25 1.570 -5.989 -3.633 1.00 0.00 O ATOM 355 CB VAL A 25 -1.153 -4.696 -5.130 1.00 0.00 C ATOM 356 CG1 VAL A 25 -0.153 -3.549 -5.160 1.00 0.00 C ATOM 357 CG2 VAL A 25 -2.009 -4.708 -6.390 1.00 0.00 C ATOM 0 H VAL A 25 -2.358 -6.879 -5.015 1.00 0.00 H new ATOM 0 HA VAL A 25 0.273 -6.191 -5.771 1.00 0.00 H new ATOM 0 HB VAL A 25 -1.810 -4.542 -4.274 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -0.685 -2.606 -5.286 1.00 0.00 H new ATOM 0 HG12 VAL A 25 0.405 -3.528 -4.224 1.00 0.00 H new ATOM 0 HG13 VAL A 25 0.538 -3.690 -5.991 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -2.509 -3.746 -6.499 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -1.376 -4.889 -7.258 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -2.756 -5.498 -6.315 1.00 0.00 H new ATOM 367 N GLU A 26 -0.382 -6.089 -2.526 1.00 0.00 N ATOM 368 CA GLU A 26 0.250 -6.078 -1.213 1.00 0.00 C ATOM 369 C GLU A 26 1.047 -7.357 -0.970 1.00 0.00 C ATOM 370 O GLU A 26 1.978 -7.370 -0.166 1.00 0.00 O ATOM 371 CB GLU A 26 -0.803 -5.894 -0.118 1.00 0.00 C ATOM 372 CG GLU A 26 -1.762 -4.745 -0.387 1.00 0.00 C ATOM 373 CD GLU A 26 -2.155 -4.005 0.876 1.00 0.00 C ATOM 374 OE1 GLU A 26 -2.251 -4.653 1.941 1.00 0.00 O ATOM 375 OE2 GLU A 26 -2.374 -2.778 0.800 1.00 0.00 O ATOM 0 H GLU A 26 -1.401 -6.135 -2.506 1.00 0.00 H new ATOM 0 HA GLU A 26 0.944 -5.238 -1.183 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -1.374 -6.817 -0.015 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -0.300 -5.722 0.834 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -1.299 -4.046 -1.084 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -2.659 -5.131 -0.871 1.00 0.00 H new ATOM 382 N ARG A 27 0.682 -8.431 -1.667 1.00 0.00 N ATOM 383 CA ARG A 27 1.378 -9.706 -1.515 1.00 0.00 C ATOM 384 C ARG A 27 2.612 -9.763 -2.410 1.00 0.00 C ATOM 385 O ARG A 27 3.725 -9.981 -1.932 1.00 0.00 O ATOM 386 CB ARG A 27 0.442 -10.874 -1.835 1.00 0.00 C ATOM 387 CG ARG A 27 -0.461 -11.261 -0.675 1.00 0.00 C ATOM 388 CD ARG A 27 -0.588 -12.771 -0.541 1.00 0.00 C ATOM 389 NE ARG A 27 -1.874 -13.254 -1.039 1.00 0.00 N ATOM 390 CZ ARG A 27 -2.767 -13.907 -0.297 1.00 0.00 C ATOM 391 NH1 ARG A 27 -2.526 -14.165 0.983 1.00 0.00 N ATOM 392 NH2 ARG A 27 -3.911 -14.303 -0.839 1.00 0.00 N ATOM 0 H ARG A 27 -0.086 -8.444 -2.338 1.00 0.00 H new ATOM 0 HA ARG A 27 1.700 -9.790 -0.477 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -0.175 -10.610 -2.694 1.00 0.00 H new ATOM 0 HB3 ARG A 27 1.039 -11.739 -2.125 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -0.063 -10.846 0.251 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -1.449 -10.824 -0.821 1.00 0.00 H new ATOM 0 HD2 ARG A 27 0.219 -13.254 -1.091 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -0.474 -13.054 0.505 1.00 0.00 H new ATOM 0 HE ARG A 27 -2.103 -13.080 -2.018 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -1.650 -13.862 1.408 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -3.217 -14.666 1.541 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -4.105 -14.107 -1.821 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -4.597 -14.803 -0.274 1.00 0.00 H new ATOM 406 N GLU A 28 2.415 -9.560 -3.710 1.00 0.00 N ATOM 407 CA GLU A 28 3.524 -9.582 -4.656 1.00 0.00 C ATOM 408 C GLU A 28 4.498 -8.454 -4.348 1.00 0.00 C ATOM 409 O GLU A 28 5.702 -8.581 -4.562 1.00 0.00 O ATOM 410 CB GLU A 28 3.021 -9.454 -6.098 1.00 0.00 C ATOM 411 CG GLU A 28 2.704 -10.788 -6.750 1.00 0.00 C ATOM 412 CD GLU A 28 2.073 -10.632 -8.121 1.00 0.00 C ATOM 413 OE1 GLU A 28 2.212 -9.546 -8.720 1.00 0.00 O ATOM 414 OE2 GLU A 28 1.441 -11.600 -8.595 1.00 0.00 O ATOM 0 H GLU A 28 1.503 -9.380 -4.129 1.00 0.00 H new ATOM 0 HA GLU A 28 4.036 -10.539 -4.554 1.00 0.00 H new ATOM 0 HB2 GLU A 28 2.126 -8.832 -6.108 1.00 0.00 H new ATOM 0 HB3 GLU A 28 3.775 -8.938 -6.693 1.00 0.00 H new ATOM 0 HG2 GLU A 28 3.621 -11.371 -6.840 1.00 0.00 H new ATOM 0 HG3 GLU A 28 2.030 -11.352 -6.106 1.00 0.00 H new ATOM 421 N ASN A 29 3.964 -7.347 -3.839 1.00 0.00 N ATOM 422 CA ASN A 29 4.780 -6.190 -3.496 1.00 0.00 C ATOM 423 C ASN A 29 4.560 -5.787 -2.043 1.00 0.00 C ATOM 424 O ASN A 29 3.821 -4.847 -1.748 1.00 0.00 O ATOM 425 CB ASN A 29 4.450 -5.027 -4.430 1.00 0.00 C ATOM 426 CG ASN A 29 5.328 -3.822 -4.172 1.00 0.00 C ATOM 427 OD1 ASN A 29 5.861 -3.656 -3.073 1.00 0.00 O ATOM 428 ND2 ASN A 29 5.497 -2.981 -5.189 1.00 0.00 N ATOM 0 H ASN A 29 2.968 -7.228 -3.655 1.00 0.00 H new ATOM 0 HA ASN A 29 5.830 -6.454 -3.618 1.00 0.00 H new ATOM 0 HB2 ASN A 29 4.571 -5.348 -5.465 1.00 0.00 H new ATOM 0 HB3 ASN A 29 3.404 -4.747 -4.303 1.00 0.00 H new ATOM 0 HD21 ASN A 29 6.088 -2.158 -5.077 1.00 0.00 H new ATOM 0 HD22 ASN A 29 5.035 -3.160 -6.081 1.00 0.00 H new ATOM 435 N ARG A 30 5.220 -6.504 -1.140 1.00 0.00 N ATOM 436 CA ARG A 30 5.110 -6.238 0.290 1.00 0.00 C ATOM 437 C ARG A 30 5.608 -4.837 0.659 1.00 0.00 C ATOM 438 O ARG A 30 5.505 -4.429 1.816 1.00 0.00 O ATOM 439 CB ARG A 30 5.896 -7.291 1.074 1.00 0.00 C ATOM 440 CG ARG A 30 5.014 -8.308 1.779 1.00 0.00 C ATOM 441 CD ARG A 30 4.820 -7.955 3.244 1.00 0.00 C ATOM 442 NE ARG A 30 6.003 -8.262 4.045 1.00 0.00 N ATOM 443 CZ ARG A 30 6.033 -8.197 5.374 1.00 0.00 C ATOM 444 NH1 ARG A 30 4.950 -7.836 6.052 1.00 0.00 N ATOM 445 NH2 ARG A 30 7.149 -8.494 6.029 1.00 0.00 N ATOM 0 H ARG A 30 5.841 -7.279 -1.375 1.00 0.00 H new ATOM 0 HA ARG A 30 4.053 -6.289 0.553 1.00 0.00 H new ATOM 0 HB2 ARG A 30 6.566 -7.814 0.392 1.00 0.00 H new ATOM 0 HB3 ARG A 30 6.521 -6.790 1.813 1.00 0.00 H new ATOM 0 HG2 ARG A 30 4.044 -8.356 1.284 1.00 0.00 H new ATOM 0 HG3 ARG A 30 5.462 -9.298 1.698 1.00 0.00 H new ATOM 0 HD2 ARG A 30 4.588 -6.894 3.333 1.00 0.00 H new ATOM 0 HD3 ARG A 30 3.964 -8.503 3.638 1.00 0.00 H new ATOM 0 HE ARG A 30 6.854 -8.542 3.558 1.00 0.00 H new ATOM 0 HH11 ARG A 30 4.090 -7.607 5.554 1.00 0.00 H new ATOM 0 HH12 ARG A 30 4.978 -7.788 7.070 1.00 0.00 H new ATOM 0 HH21 ARG A 30 7.984 -8.772 5.514 1.00 0.00 H new ATOM 0 HH22 ARG A 30 7.171 -8.444 7.048 1.00 0.00 H new ATOM 459 N ASN A 31 6.151 -4.103 -0.311 1.00 0.00 N ATOM 460 CA ASN A 31 6.656 -2.762 -0.042 1.00 0.00 C ATOM 461 C ASN A 31 5.646 -1.688 -0.446 1.00 0.00 C ATOM 462 O ASN A 31 5.950 -0.496 -0.395 1.00 0.00 O ATOM 463 CB ASN A 31 7.977 -2.535 -0.771 1.00 0.00 C ATOM 464 CG ASN A 31 8.596 -1.191 -0.438 1.00 0.00 C ATOM 465 OD1 ASN A 31 9.261 -1.037 0.586 1.00 0.00 O ATOM 466 ND2 ASN A 31 8.377 -0.208 -1.305 1.00 0.00 N ATOM 0 H ASN A 31 6.251 -4.411 -1.278 1.00 0.00 H new ATOM 0 HA ASN A 31 6.820 -2.683 1.033 1.00 0.00 H new ATOM 0 HB2 ASN A 31 8.676 -3.329 -0.508 1.00 0.00 H new ATOM 0 HB3 ASN A 31 7.811 -2.600 -1.846 1.00 0.00 H new ATOM 0 HD21 ASN A 31 8.767 0.719 -1.134 1.00 0.00 H new ATOM 0 HD22 ASN A 31 7.819 -0.381 -2.141 1.00 0.00 H new ATOM 473 N VAL A 32 4.448 -2.107 -0.847 1.00 0.00 N ATOM 474 CA VAL A 32 3.416 -1.162 -1.252 1.00 0.00 C ATOM 475 C VAL A 32 2.049 -1.568 -0.713 1.00 0.00 C ATOM 476 O VAL A 32 1.861 -2.696 -0.259 1.00 0.00 O ATOM 477 CB VAL A 32 3.346 -1.029 -2.789 1.00 0.00 C ATOM 478 CG1 VAL A 32 4.731 -0.781 -3.360 1.00 0.00 C ATOM 479 CG2 VAL A 32 2.722 -2.266 -3.422 1.00 0.00 C ATOM 0 H VAL A 32 4.171 -3.087 -0.899 1.00 0.00 H new ATOM 0 HA VAL A 32 3.688 -0.196 -0.828 1.00 0.00 H new ATOM 0 HB VAL A 32 2.710 -0.176 -3.025 1.00 0.00 H new ATOM 0 HG11 VAL A 32 4.666 -0.689 -4.444 1.00 0.00 H new ATOM 0 HG12 VAL A 32 5.138 0.140 -2.942 1.00 0.00 H new ATOM 0 HG13 VAL A 32 5.385 -1.615 -3.105 1.00 0.00 H new ATOM 0 HG21 VAL A 32 2.687 -2.142 -4.504 1.00 0.00 H new ATOM 0 HG22 VAL A 32 3.322 -3.142 -3.176 1.00 0.00 H new ATOM 0 HG23 VAL A 32 1.710 -2.400 -3.039 1.00 0.00 H new ATOM 489 N HIS A 33 1.095 -0.642 -0.771 1.00 0.00 N ATOM 490 CA HIS A 33 -0.258 -0.909 -0.296 1.00 0.00 C ATOM 491 C HIS A 33 -1.281 -0.535 -1.368 1.00 0.00 C ATOM 492 O HIS A 33 -1.198 0.534 -1.980 1.00 0.00 O ATOM 493 CB HIS A 33 -0.523 -0.169 1.028 1.00 0.00 C ATOM 494 CG HIS A 33 -1.192 1.170 0.893 1.00 0.00 C ATOM 495 ND1 HIS A 33 -2.447 1.431 1.396 1.00 0.00 N ATOM 496 CD2 HIS A 33 -0.765 2.330 0.338 1.00 0.00 C ATOM 497 CE1 HIS A 33 -2.763 2.690 1.156 1.00 0.00 C ATOM 498 NE2 HIS A 33 -1.759 3.259 0.517 1.00 0.00 N ATOM 0 H HIS A 33 1.234 0.298 -1.142 1.00 0.00 H new ATOM 0 HA HIS A 33 -0.359 -1.976 -0.100 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -1.142 -0.804 1.662 1.00 0.00 H new ATOM 0 HB3 HIS A 33 0.427 -0.032 1.545 1.00 0.00 H new ATOM 0 HD1 HIS A 33 -3.040 0.756 1.879 1.00 0.00 H new ATOM 0 HD2 HIS A 33 0.182 2.493 -0.154 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -3.688 3.173 1.436 1.00 0.00 H new ATOM 507 N ALA A 34 -2.227 -1.437 -1.609 1.00 0.00 N ATOM 508 CA ALA A 34 -3.251 -1.218 -2.616 1.00 0.00 C ATOM 509 C ALA A 34 -4.539 -0.710 -1.988 1.00 0.00 C ATOM 510 O ALA A 34 -5.067 -1.308 -1.050 1.00 0.00 O ATOM 511 CB ALA A 34 -3.510 -2.496 -3.402 1.00 0.00 C ATOM 0 H ALA A 34 -2.303 -2.328 -1.118 1.00 0.00 H new ATOM 0 HA ALA A 34 -2.887 -0.454 -3.303 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -4.280 -2.312 -4.152 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -2.591 -2.812 -3.896 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -3.845 -3.280 -2.722 1.00 0.00 H new ATOM 517 N ILE A 35 -5.036 0.398 -2.517 1.00 0.00 N ATOM 518 CA ILE A 35 -6.265 1.001 -2.022 1.00 0.00 C ATOM 519 C ILE A 35 -7.414 0.726 -2.980 1.00 0.00 C ATOM 520 O ILE A 35 -7.471 1.288 -4.075 1.00 0.00 O ATOM 521 CB ILE A 35 -6.111 2.522 -1.845 1.00 0.00 C ATOM 522 CG1 ILE A 35 -4.808 2.841 -1.113 1.00 0.00 C ATOM 523 CG2 ILE A 35 -7.304 3.097 -1.095 1.00 0.00 C ATOM 524 CD1 ILE A 35 -3.583 2.739 -1.995 1.00 0.00 C ATOM 0 H ILE A 35 -4.605 0.900 -3.293 1.00 0.00 H new ATOM 0 HA ILE A 35 -6.480 0.554 -1.051 1.00 0.00 H new ATOM 0 HB ILE A 35 -6.075 2.985 -2.831 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -4.868 3.849 -0.702 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -4.697 2.159 -0.270 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -7.177 4.173 -0.980 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -8.217 2.898 -1.656 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -7.374 2.632 -0.111 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -2.694 2.978 -1.412 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -3.499 1.725 -2.385 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -3.672 3.441 -2.824 1.00 0.00 H new ATOM 536 N VAL A 36 -8.330 -0.139 -2.568 1.00 0.00 N ATOM 537 CA VAL A 36 -9.461 -0.480 -3.402 1.00 0.00 C ATOM 538 C VAL A 36 -10.524 0.606 -3.344 1.00 0.00 C ATOM 539 O VAL A 36 -11.029 0.957 -2.279 1.00 0.00 O ATOM 540 CB VAL A 36 -10.054 -1.840 -2.993 1.00 0.00 C ATOM 541 CG1 VAL A 36 -10.685 -1.783 -1.606 1.00 0.00 C ATOM 542 CG2 VAL A 36 -11.055 -2.322 -4.029 1.00 0.00 C ATOM 0 H VAL A 36 -8.308 -0.613 -1.665 1.00 0.00 H new ATOM 0 HA VAL A 36 -9.108 -0.557 -4.430 1.00 0.00 H new ATOM 0 HB VAL A 36 -9.236 -2.559 -2.948 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -11.093 -2.761 -1.351 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -9.928 -1.504 -0.873 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -11.486 -1.043 -1.601 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -11.462 -3.285 -3.721 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -11.864 -1.597 -4.118 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -10.558 -2.430 -4.993 1.00 0.00 H new ATOM 552 N LEU A 37 -10.831 1.152 -4.510 1.00 0.00 N ATOM 553 CA LEU A 37 -11.808 2.220 -4.626 1.00 0.00 C ATOM 554 C LEU A 37 -12.557 2.110 -5.949 1.00 0.00 C ATOM 555 O LEU A 37 -12.051 1.528 -6.903 1.00 0.00 O ATOM 556 CB LEU A 37 -11.111 3.577 -4.518 1.00 0.00 C ATOM 557 CG LEU A 37 -9.688 3.637 -5.090 1.00 0.00 C ATOM 558 CD1 LEU A 37 -9.726 3.922 -6.583 1.00 0.00 C ATOM 559 CD2 LEU A 37 -8.880 4.696 -4.366 1.00 0.00 C ATOM 0 H LEU A 37 -10.413 0.869 -5.396 1.00 0.00 H new ATOM 0 HA LEU A 37 -12.529 2.130 -3.814 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -11.721 4.321 -5.030 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -11.074 3.864 -3.467 1.00 0.00 H new ATOM 0 HG LEU A 37 -9.209 2.669 -4.939 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -8.709 3.961 -6.972 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -10.278 3.131 -7.090 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -10.218 4.878 -6.758 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -7.872 4.730 -4.779 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -9.357 5.668 -4.492 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -8.829 4.452 -3.305 1.00 0.00 H new ATOM 571 N LYS A 38 -13.768 2.652 -6.002 1.00 0.00 N ATOM 572 CA LYS A 38 -14.574 2.580 -7.218 1.00 0.00 C ATOM 573 C LYS A 38 -14.321 3.763 -8.151 1.00 0.00 C ATOM 574 O LYS A 38 -13.734 4.774 -7.759 1.00 0.00 O ATOM 575 CB LYS A 38 -16.062 2.508 -6.864 1.00 0.00 C ATOM 576 CG LYS A 38 -16.653 1.115 -6.995 1.00 0.00 C ATOM 577 CD LYS A 38 -18.025 1.029 -6.344 1.00 0.00 C ATOM 578 CE LYS A 38 -17.964 0.300 -5.011 1.00 0.00 C ATOM 579 NZ LYS A 38 -19.321 -0.031 -4.491 1.00 0.00 N ATOM 0 H LYS A 38 -14.212 3.142 -5.225 1.00 0.00 H new ATOM 0 HA LYS A 38 -14.277 1.674 -7.746 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -16.200 2.857 -5.841 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -16.614 3.190 -7.511 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -16.732 0.850 -8.049 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -15.984 0.389 -6.533 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -18.421 2.033 -6.193 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -18.714 0.512 -7.012 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -17.387 -0.617 -5.126 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -17.438 0.919 -4.284 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -19.233 -0.527 -3.581 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -19.864 0.845 -4.356 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -19.814 -0.643 -5.172 1.00 0.00 H new ATOM 593 N GLU A 39 -14.787 3.618 -9.392 1.00 0.00 N ATOM 594 CA GLU A 39 -14.632 4.654 -10.411 1.00 0.00 C ATOM 595 C GLU A 39 -15.090 6.017 -9.898 1.00 0.00 C ATOM 596 O GLU A 39 -16.243 6.186 -9.499 1.00 0.00 O ATOM 597 CB GLU A 39 -15.435 4.284 -11.664 1.00 0.00 C ATOM 598 CG GLU A 39 -14.578 3.782 -12.815 1.00 0.00 C ATOM 599 CD GLU A 39 -14.474 4.789 -13.944 1.00 0.00 C ATOM 600 OE1 GLU A 39 -15.506 5.061 -14.593 1.00 0.00 O ATOM 601 OE2 GLU A 39 -13.361 5.304 -14.180 1.00 0.00 O ATOM 0 H GLU A 39 -15.279 2.785 -9.716 1.00 0.00 H new ATOM 0 HA GLU A 39 -13.572 4.719 -10.657 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -16.164 3.516 -11.404 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -15.997 5.157 -11.995 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -13.579 3.551 -12.446 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -14.999 2.853 -13.199 1.00 0.00 H new ATOM 608 N GLY A 40 -14.186 6.989 -9.927 1.00 0.00 N ATOM 609 CA GLY A 40 -14.524 8.323 -9.474 1.00 0.00 C ATOM 610 C GLY A 40 -14.169 8.559 -8.020 1.00 0.00 C ATOM 611 O GLY A 40 -14.478 9.612 -7.463 1.00 0.00 O ATOM 0 H GLY A 40 -13.227 6.877 -10.256 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -14.004 9.054 -10.093 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -15.592 8.489 -9.614 1.00 0.00 H new ATOM 615 N SER A 41 -13.520 7.579 -7.396 1.00 0.00 N ATOM 616 CA SER A 41 -13.129 7.701 -5.997 1.00 0.00 C ATOM 617 C SER A 41 -12.087 8.802 -5.816 1.00 0.00 C ATOM 618 O SER A 41 -11.768 9.531 -6.755 1.00 0.00 O ATOM 619 CB SER A 41 -12.578 6.371 -5.487 1.00 0.00 C ATOM 620 OG SER A 41 -12.199 6.463 -4.123 1.00 0.00 O ATOM 0 H SER A 41 -13.256 6.697 -7.835 1.00 0.00 H new ATOM 0 HA SER A 41 -14.013 7.967 -5.418 1.00 0.00 H new ATOM 0 HB2 SER A 41 -13.331 5.592 -5.606 1.00 0.00 H new ATOM 0 HB3 SER A 41 -11.717 6.076 -6.087 1.00 0.00 H new ATOM 0 HG SER A 41 -12.596 5.720 -3.622 1.00 0.00 H new ATOM 626 N ALA A 42 -11.566 8.917 -4.599 1.00 0.00 N ATOM 627 CA ALA A 42 -10.562 9.925 -4.283 1.00 0.00 C ATOM 628 C ALA A 42 -9.159 9.379 -4.525 1.00 0.00 C ATOM 629 O ALA A 42 -8.527 8.849 -3.614 1.00 0.00 O ATOM 630 CB ALA A 42 -10.713 10.383 -2.838 1.00 0.00 C ATOM 0 H ALA A 42 -11.824 8.321 -3.812 1.00 0.00 H new ATOM 0 HA ALA A 42 -10.713 10.782 -4.939 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -9.957 11.136 -2.614 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -11.705 10.811 -2.694 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -10.585 9.531 -2.171 1.00 0.00 H new ATOM 636 N MET A 43 -8.679 9.506 -5.758 1.00 0.00 N ATOM 637 CA MET A 43 -7.359 9.028 -6.105 1.00 0.00 C ATOM 638 C MET A 43 -6.506 10.162 -6.627 1.00 0.00 C ATOM 639 O MET A 43 -6.691 10.631 -7.750 1.00 0.00 O ATOM 640 CB MET A 43 -7.436 7.907 -7.145 1.00 0.00 C ATOM 641 CG MET A 43 -8.441 8.165 -8.248 1.00 0.00 C ATOM 642 SD MET A 43 -8.126 7.170 -9.721 1.00 0.00 S ATOM 643 CE MET A 43 -6.438 7.640 -10.112 1.00 0.00 C ATOM 0 H MET A 43 -9.190 9.937 -6.529 1.00 0.00 H new ATOM 0 HA MET A 43 -6.900 8.627 -5.202 1.00 0.00 H new ATOM 0 HB2 MET A 43 -6.450 7.768 -7.589 1.00 0.00 H new ATOM 0 HB3 MET A 43 -7.693 6.975 -6.642 1.00 0.00 H new ATOM 0 HG2 MET A 43 -9.444 7.952 -7.878 1.00 0.00 H new ATOM 0 HG3 MET A 43 -8.418 9.221 -8.516 1.00 0.00 H new ATOM 0 HE1 MET A 43 -6.339 7.777 -11.189 1.00 0.00 H new ATOM 0 HE2 MET A 43 -6.193 8.572 -9.603 1.00 0.00 H new ATOM 0 HE3 MET A 43 -5.756 6.856 -9.782 1.00 0.00 H new ATOM 653 N THR A 44 -5.574 10.604 -5.798 1.00 0.00 N ATOM 654 CA THR A 44 -4.690 11.685 -6.177 1.00 0.00 C ATOM 655 C THR A 44 -3.832 11.265 -7.361 1.00 0.00 C ATOM 656 O THR A 44 -3.538 10.079 -7.537 1.00 0.00 O ATOM 657 CB THR A 44 -3.811 12.095 -4.995 1.00 0.00 C ATOM 658 OG1 THR A 44 -3.384 10.954 -4.270 1.00 0.00 O ATOM 659 CG2 THR A 44 -4.513 13.019 -4.023 1.00 0.00 C ATOM 0 H THR A 44 -5.413 10.230 -4.863 1.00 0.00 H new ATOM 0 HA THR A 44 -5.292 12.546 -6.470 1.00 0.00 H new ATOM 0 HB THR A 44 -2.965 12.626 -5.432 1.00 0.00 H new ATOM 0 HG1 THR A 44 -3.106 11.224 -3.370 1.00 0.00 H new ATOM 0 HG21 THR A 44 -3.835 13.272 -3.208 1.00 0.00 H new ATOM 0 HG22 THR A 44 -4.815 13.930 -4.540 1.00 0.00 H new ATOM 0 HG23 THR A 44 -5.395 12.521 -3.620 1.00 0.00 H new ATOM 667 N LYS A 45 -3.443 12.238 -8.174 1.00 0.00 N ATOM 668 CA LYS A 45 -2.624 11.974 -9.345 1.00 0.00 C ATOM 669 C LYS A 45 -1.162 11.806 -8.957 1.00 0.00 C ATOM 670 O LYS A 45 -0.387 11.170 -9.672 1.00 0.00 O ATOM 671 CB LYS A 45 -2.764 13.105 -10.352 1.00 0.00 C ATOM 672 CG LYS A 45 -3.904 12.908 -11.339 1.00 0.00 C ATOM 673 CD LYS A 45 -4.112 14.142 -12.200 1.00 0.00 C ATOM 674 CE LYS A 45 -5.269 14.987 -11.692 1.00 0.00 C ATOM 675 NZ LYS A 45 -5.018 15.506 -10.319 1.00 0.00 N ATOM 0 H LYS A 45 -3.684 13.220 -8.042 1.00 0.00 H new ATOM 0 HA LYS A 45 -2.971 11.046 -9.799 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -2.918 14.041 -9.815 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -1.830 13.205 -10.905 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -3.691 12.050 -11.976 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -4.822 12.682 -10.796 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -3.200 14.739 -12.208 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -4.305 13.840 -13.230 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -5.433 15.823 -12.372 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -6.182 14.391 -11.693 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -5.791 16.145 -10.043 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -4.971 14.711 -9.651 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -4.117 16.025 -10.303 1.00 0.00 H new ATOM 689 N ASP A 46 -0.795 12.378 -7.813 1.00 0.00 N ATOM 690 CA ASP A 46 0.572 12.295 -7.311 1.00 0.00 C ATOM 691 C ASP A 46 1.105 10.869 -7.420 1.00 0.00 C ATOM 692 O ASP A 46 0.335 9.910 -7.439 1.00 0.00 O ATOM 693 CB ASP A 46 0.630 12.754 -5.854 1.00 0.00 C ATOM 694 CG ASP A 46 2.048 12.800 -5.317 1.00 0.00 C ATOM 695 OD1 ASP A 46 2.972 13.092 -6.104 1.00 0.00 O ATOM 696 OD2 ASP A 46 2.233 12.543 -4.109 1.00 0.00 O ATOM 0 H ASP A 46 -1.430 12.906 -7.214 1.00 0.00 H new ATOM 0 HA ASP A 46 1.196 12.949 -7.920 1.00 0.00 H new ATOM 0 HB2 ASP A 46 0.180 13.743 -5.770 1.00 0.00 H new ATOM 0 HB3 ASP A 46 0.034 12.079 -5.240 1.00 0.00 H new ATOM 701 N PHE A 47 2.422 10.737 -7.496 1.00 0.00 N ATOM 702 CA PHE A 47 3.046 9.427 -7.610 1.00 0.00 C ATOM 703 C PHE A 47 3.567 8.938 -6.258 1.00 0.00 C ATOM 704 O PHE A 47 4.173 9.695 -5.501 1.00 0.00 O ATOM 705 CB PHE A 47 4.186 9.476 -8.625 1.00 0.00 C ATOM 706 CG PHE A 47 4.900 8.169 -8.759 1.00 0.00 C ATOM 707 CD1 PHE A 47 5.893 7.820 -7.861 1.00 0.00 C ATOM 708 CD2 PHE A 47 4.557 7.277 -9.759 1.00 0.00 C ATOM 709 CE1 PHE A 47 6.530 6.602 -7.956 1.00 0.00 C ATOM 710 CE2 PHE A 47 5.194 6.058 -9.861 1.00 0.00 C ATOM 711 CZ PHE A 47 6.180 5.720 -8.958 1.00 0.00 C ATOM 0 H PHE A 47 3.077 11.519 -7.481 1.00 0.00 H new ATOM 0 HA PHE A 47 2.288 8.722 -7.953 1.00 0.00 H new ATOM 0 HB2 PHE A 47 3.789 9.769 -9.597 1.00 0.00 H new ATOM 0 HB3 PHE A 47 4.899 10.245 -8.327 1.00 0.00 H new ATOM 0 HD1 PHE A 47 6.172 8.509 -7.078 1.00 0.00 H new ATOM 0 HD2 PHE A 47 3.783 7.537 -10.466 1.00 0.00 H new ATOM 0 HE1 PHE A 47 7.302 6.338 -7.248 1.00 0.00 H new ATOM 0 HE2 PHE A 47 4.921 5.369 -10.647 1.00 0.00 H new ATOM 0 HZ PHE A 47 6.678 4.765 -9.035 1.00 0.00 H new ATOM 721 N ARG A 48 3.316 7.663 -5.966 1.00 0.00 N ATOM 722 CA ARG A 48 3.748 7.054 -4.711 1.00 0.00 C ATOM 723 C ARG A 48 3.946 5.548 -4.890 1.00 0.00 C ATOM 724 O ARG A 48 2.984 4.805 -5.080 1.00 0.00 O ATOM 725 CB ARG A 48 2.718 7.321 -3.610 1.00 0.00 C ATOM 726 CG ARG A 48 2.952 8.622 -2.858 1.00 0.00 C ATOM 727 CD ARG A 48 1.941 8.814 -1.736 1.00 0.00 C ATOM 728 NE ARG A 48 2.512 8.490 -0.428 1.00 0.00 N ATOM 729 CZ ARG A 48 2.569 9.341 0.599 1.00 0.00 C ATOM 730 NH1 ARG A 48 2.083 10.573 0.489 1.00 0.00 N ATOM 731 NH2 ARG A 48 3.114 8.955 1.745 1.00 0.00 N ATOM 0 H ARG A 48 2.812 7.029 -6.586 1.00 0.00 H new ATOM 0 HA ARG A 48 4.699 7.500 -4.419 1.00 0.00 H new ATOM 0 HB2 ARG A 48 1.722 7.342 -4.053 1.00 0.00 H new ATOM 0 HB3 ARG A 48 2.734 6.493 -2.901 1.00 0.00 H new ATOM 0 HG2 ARG A 48 3.960 8.627 -2.444 1.00 0.00 H new ATOM 0 HG3 ARG A 48 2.889 9.460 -3.552 1.00 0.00 H new ATOM 0 HD2 ARG A 48 1.592 9.847 -1.734 1.00 0.00 H new ATOM 0 HD3 ARG A 48 1.071 8.183 -1.919 1.00 0.00 H new ATOM 0 HE ARG A 48 2.891 7.553 -0.292 1.00 0.00 H new ATOM 0 HH11 ARG A 48 1.660 10.878 -0.388 1.00 0.00 H new ATOM 0 HH12 ARG A 48 2.133 11.213 1.281 1.00 0.00 H new ATOM 0 HH21 ARG A 48 3.488 8.011 1.839 1.00 0.00 H new ATOM 0 HH22 ARG A 48 3.159 9.603 2.532 1.00 0.00 H new ATOM 745 N CYS A 49 5.204 5.113 -4.848 1.00 0.00 N ATOM 746 CA CYS A 49 5.541 3.698 -5.016 1.00 0.00 C ATOM 747 C CYS A 49 4.856 2.823 -3.973 1.00 0.00 C ATOM 748 O CYS A 49 4.412 1.720 -4.281 1.00 0.00 O ATOM 749 CB CYS A 49 7.055 3.495 -4.935 1.00 0.00 C ATOM 750 SG CYS A 49 7.947 3.910 -6.466 1.00 0.00 S ATOM 0 H CYS A 49 6.010 5.721 -4.699 1.00 0.00 H new ATOM 0 HA CYS A 49 5.183 3.398 -6.001 1.00 0.00 H new ATOM 0 HB2 CYS A 49 7.449 4.105 -4.122 1.00 0.00 H new ATOM 0 HB3 CYS A 49 7.258 2.455 -4.680 1.00 0.00 H new ATOM 0 HG CYS A 49 7.194 4.656 -7.219 1.00 0.00 H new ATOM 755 N ASP A 50 4.771 3.308 -2.741 1.00 0.00 N ATOM 756 CA ASP A 50 4.140 2.536 -1.678 1.00 0.00 C ATOM 757 C ASP A 50 2.618 2.623 -1.757 1.00 0.00 C ATOM 758 O ASP A 50 1.923 2.111 -0.886 1.00 0.00 O ATOM 759 CB ASP A 50 4.619 3.015 -0.304 1.00 0.00 C ATOM 760 CG ASP A 50 4.308 4.478 -0.058 1.00 0.00 C ATOM 761 OD1 ASP A 50 4.562 5.301 -0.962 1.00 0.00 O ATOM 762 OD2 ASP A 50 3.811 4.802 1.042 1.00 0.00 O ATOM 0 H ASP A 50 5.126 4.220 -2.455 1.00 0.00 H new ATOM 0 HA ASP A 50 4.431 1.494 -1.812 1.00 0.00 H new ATOM 0 HB2 ASP A 50 4.148 2.411 0.472 1.00 0.00 H new ATOM 0 HB3 ASP A 50 5.694 2.857 -0.222 1.00 0.00 H new ATOM 767 N ARG A 51 2.106 3.264 -2.807 1.00 0.00 N ATOM 768 CA ARG A 51 0.669 3.406 -2.987 1.00 0.00 C ATOM 769 C ARG A 51 0.236 2.924 -4.366 1.00 0.00 C ATOM 770 O ARG A 51 0.823 3.300 -5.383 1.00 0.00 O ATOM 771 CB ARG A 51 0.256 4.867 -2.797 1.00 0.00 C ATOM 772 CG ARG A 51 -1.230 5.056 -2.533 1.00 0.00 C ATOM 773 CD ARG A 51 -1.630 6.518 -2.642 1.00 0.00 C ATOM 774 NE ARG A 51 -1.706 6.968 -4.029 1.00 0.00 N ATOM 775 CZ ARG A 51 -1.612 8.244 -4.399 1.00 0.00 C ATOM 776 NH1 ARG A 51 -1.434 9.198 -3.489 1.00 0.00 N ATOM 777 NH2 ARG A 51 -1.699 8.571 -5.681 1.00 0.00 N ATOM 0 H ARG A 51 2.668 3.692 -3.543 1.00 0.00 H new ATOM 0 HA ARG A 51 0.174 2.789 -2.237 1.00 0.00 H new ATOM 0 HB2 ARG A 51 0.820 5.289 -1.965 1.00 0.00 H new ATOM 0 HB3 ARG A 51 0.532 5.432 -3.688 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -1.806 4.465 -3.246 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -1.475 4.683 -1.538 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -2.597 6.665 -2.161 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -0.909 7.131 -2.102 1.00 0.00 H new ATOM 0 HE ARG A 51 -1.839 6.265 -4.756 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -1.369 8.954 -2.501 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -1.363 10.173 -3.780 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -1.838 7.845 -6.384 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -1.627 9.548 -5.964 1.00 0.00 H new ATOM 791 N VAL A 52 -0.801 2.097 -4.392 1.00 0.00 N ATOM 792 CA VAL A 52 -1.336 1.571 -5.641 1.00 0.00 C ATOM 793 C VAL A 52 -2.856 1.677 -5.638 1.00 0.00 C ATOM 794 O VAL A 52 -3.522 1.060 -4.807 1.00 0.00 O ATOM 795 CB VAL A 52 -0.933 0.098 -5.872 1.00 0.00 C ATOM 796 CG1 VAL A 52 -1.488 -0.408 -7.196 1.00 0.00 C ATOM 797 CG2 VAL A 52 0.580 -0.061 -5.833 1.00 0.00 C ATOM 0 H VAL A 52 -1.291 1.775 -3.557 1.00 0.00 H new ATOM 0 HA VAL A 52 -0.915 2.168 -6.450 1.00 0.00 H new ATOM 0 HB VAL A 52 -1.360 -0.501 -5.067 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -1.193 -1.447 -7.341 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -2.576 -0.337 -7.185 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -1.093 0.198 -8.011 1.00 0.00 H new ATOM 0 HG21 VAL A 52 0.840 -1.107 -5.998 1.00 0.00 H new ATOM 0 HG22 VAL A 52 1.031 0.553 -6.613 1.00 0.00 H new ATOM 0 HG23 VAL A 52 0.954 0.257 -4.860 1.00 0.00 H new ATOM 807 N TRP A 53 -3.397 2.459 -6.569 1.00 0.00 N ATOM 808 CA TRP A 53 -4.843 2.650 -6.660 1.00 0.00 C ATOM 809 C TRP A 53 -5.498 1.460 -7.341 1.00 0.00 C ATOM 810 O TRP A 53 -4.961 0.907 -8.302 1.00 0.00 O ATOM 811 CB TRP A 53 -5.185 3.915 -7.464 1.00 0.00 C ATOM 812 CG TRP A 53 -4.853 5.222 -6.805 1.00 0.00 C ATOM 813 CD1 TRP A 53 -4.300 6.317 -7.398 1.00 0.00 C ATOM 814 CD2 TRP A 53 -5.069 5.580 -5.441 1.00 0.00 C ATOM 815 NE1 TRP A 53 -4.188 7.341 -6.490 1.00 0.00 N ATOM 816 CE2 TRP A 53 -4.637 6.903 -5.277 1.00 0.00 C ATOM 817 CE3 TRP A 53 -5.587 4.903 -4.353 1.00 0.00 C ATOM 818 CZ2 TRP A 53 -4.709 7.562 -4.056 1.00 0.00 C ATOM 819 CZ3 TRP A 53 -5.659 5.549 -3.135 1.00 0.00 C ATOM 820 CH2 TRP A 53 -5.218 6.869 -2.994 1.00 0.00 C ATOM 0 H TRP A 53 -2.858 2.969 -7.269 1.00 0.00 H new ATOM 0 HA TRP A 53 -5.219 2.752 -5.642 1.00 0.00 H new ATOM 0 HB2 TRP A 53 -4.660 3.868 -8.418 1.00 0.00 H new ATOM 0 HB3 TRP A 53 -6.252 3.903 -7.686 1.00 0.00 H new ATOM 0 HD1 TRP A 53 -3.994 6.372 -8.432 1.00 0.00 H new ATOM 0 HE1 TRP A 53 -3.829 8.275 -6.689 1.00 0.00 H new ATOM 0 HE3 TRP A 53 -5.930 3.884 -4.454 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 -4.375 8.584 -3.950 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 -6.061 5.028 -2.279 1.00 0.00 H new ATOM 0 HH2 TRP A 53 -5.281 7.349 -2.029 1.00 0.00 H new ATOM 831 N VAL A 54 -6.658 1.064 -6.832 1.00 0.00 N ATOM 832 CA VAL A 54 -7.386 -0.057 -7.386 1.00 0.00 C ATOM 833 C VAL A 54 -8.829 0.346 -7.680 1.00 0.00 C ATOM 834 O VAL A 54 -9.711 0.189 -6.839 1.00 0.00 O ATOM 835 CB VAL A 54 -7.361 -1.247 -6.409 1.00 0.00 C ATOM 836 CG1 VAL A 54 -8.292 -2.361 -6.868 1.00 0.00 C ATOM 837 CG2 VAL A 54 -5.941 -1.763 -6.242 1.00 0.00 C ATOM 0 H VAL A 54 -7.111 1.508 -6.033 1.00 0.00 H new ATOM 0 HA VAL A 54 -6.905 -0.357 -8.317 1.00 0.00 H new ATOM 0 HB VAL A 54 -7.720 -0.897 -5.441 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -8.251 -3.186 -6.157 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -9.312 -1.982 -6.925 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -7.980 -2.714 -7.851 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -5.939 -2.604 -5.549 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -5.556 -2.088 -7.208 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -5.309 -0.967 -5.849 1.00 0.00 H new ATOM 847 N ILE A 55 -9.055 0.889 -8.874 1.00 0.00 N ATOM 848 CA ILE A 55 -10.385 1.337 -9.276 1.00 0.00 C ATOM 849 C ILE A 55 -11.254 0.177 -9.727 1.00 0.00 C ATOM 850 O ILE A 55 -10.855 -0.628 -10.568 1.00 0.00 O ATOM 851 CB ILE A 55 -10.312 2.376 -10.412 1.00 0.00 C ATOM 852 CG1 ILE A 55 -9.262 3.445 -10.098 1.00 0.00 C ATOM 853 CG2 ILE A 55 -11.675 3.013 -10.638 1.00 0.00 C ATOM 854 CD1 ILE A 55 -8.369 3.773 -11.274 1.00 0.00 C ATOM 0 H ILE A 55 -8.333 1.029 -9.581 1.00 0.00 H new ATOM 0 HA ILE A 55 -10.833 1.798 -8.395 1.00 0.00 H new ATOM 0 HB ILE A 55 -10.015 1.865 -11.328 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -9.766 4.354 -9.770 1.00 0.00 H new ATOM 0 HG13 ILE A 55 -8.645 3.105 -9.266 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -11.606 3.744 -11.443 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -12.397 2.242 -10.909 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -12.001 3.510 -9.724 1.00 0.00 H new ATOM 0 HD11 ILE A 55 -7.649 4.537 -10.982 1.00 0.00 H new ATOM 0 HD12 ILE A 55 -7.838 2.875 -11.589 1.00 0.00 H new ATOM 0 HD13 ILE A 55 -8.976 4.144 -12.100 1.00 0.00 H new ATOM 866 N VAL A 56 -12.452 0.102 -9.157 1.00 0.00 N ATOM 867 CA VAL A 56 -13.388 -0.952 -9.495 1.00 0.00 C ATOM 868 C VAL A 56 -14.742 -0.377 -9.897 1.00 0.00 C ATOM 869 O VAL A 56 -15.037 0.789 -9.636 1.00 0.00 O ATOM 870 CB VAL A 56 -13.586 -1.935 -8.322 1.00 0.00 C ATOM 871 CG1 VAL A 56 -12.283 -2.650 -7.986 1.00 0.00 C ATOM 872 CG2 VAL A 56 -14.131 -1.207 -7.103 1.00 0.00 C ATOM 0 H VAL A 56 -12.794 0.762 -8.458 1.00 0.00 H new ATOM 0 HA VAL A 56 -12.959 -1.492 -10.339 1.00 0.00 H new ATOM 0 HB VAL A 56 -14.313 -2.687 -8.627 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -12.449 -3.337 -7.156 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -11.939 -3.209 -8.857 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -11.528 -1.916 -7.704 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -14.264 -1.916 -6.286 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -13.429 -0.430 -6.799 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -15.091 -0.753 -7.349 1.00 0.00 H new ATOM 882 N ASN A 57 -15.563 -1.206 -10.530 1.00 0.00 N ATOM 883 CA ASN A 57 -16.885 -0.783 -10.966 1.00 0.00 C ATOM 884 C ASN A 57 -17.902 -0.917 -9.838 1.00 0.00 C ATOM 885 O ASN A 57 -17.542 -1.180 -8.689 1.00 0.00 O ATOM 886 CB ASN A 57 -17.331 -1.603 -12.178 1.00 0.00 C ATOM 887 CG ASN A 57 -17.446 -3.084 -11.866 1.00 0.00 C ATOM 888 OD1 ASN A 57 -17.338 -3.499 -10.712 1.00 0.00 O ATOM 889 ND2 ASN A 57 -17.665 -3.890 -12.899 1.00 0.00 N ATOM 0 H ASN A 57 -15.335 -2.175 -10.752 1.00 0.00 H new ATOM 0 HA ASN A 57 -16.828 0.268 -11.250 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -18.294 -1.233 -12.529 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -16.619 -1.460 -12.991 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -17.750 -4.896 -12.752 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -17.748 -3.503 -13.839 1.00 0.00 H new ATOM 896 N ASP A 58 -19.174 -0.726 -10.171 1.00 0.00 N ATOM 897 CA ASP A 58 -20.248 -0.815 -9.189 1.00 0.00 C ATOM 898 C ASP A 58 -20.369 -2.222 -8.600 1.00 0.00 C ATOM 899 O ASP A 58 -21.114 -2.435 -7.644 1.00 0.00 O ATOM 900 CB ASP A 58 -21.578 -0.404 -9.827 1.00 0.00 C ATOM 901 CG ASP A 58 -21.687 1.097 -10.016 1.00 0.00 C ATOM 902 OD1 ASP A 58 -20.931 1.646 -10.846 1.00 0.00 O ATOM 903 OD2 ASP A 58 -22.525 1.722 -9.333 1.00 0.00 O ATOM 0 H ASP A 58 -19.487 -0.508 -11.117 1.00 0.00 H new ATOM 0 HA ASP A 58 -20.004 -0.133 -8.374 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -21.683 -0.898 -10.793 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -22.401 -0.750 -9.201 1.00 0.00 H new ATOM 908 N HIS A 59 -19.646 -3.183 -9.173 1.00 0.00 N ATOM 909 CA HIS A 59 -19.697 -4.562 -8.692 1.00 0.00 C ATOM 910 C HIS A 59 -18.438 -4.934 -7.907 1.00 0.00 C ATOM 911 O HIS A 59 -18.356 -6.025 -7.340 1.00 0.00 O ATOM 912 CB HIS A 59 -19.876 -5.523 -9.869 1.00 0.00 C ATOM 913 CG HIS A 59 -21.237 -6.139 -9.926 1.00 0.00 C ATOM 914 ND1 HIS A 59 -21.996 -6.186 -11.077 1.00 0.00 N ATOM 915 CD2 HIS A 59 -21.982 -6.728 -8.962 1.00 0.00 C ATOM 916 CE1 HIS A 59 -23.149 -6.776 -10.818 1.00 0.00 C ATOM 917 NE2 HIS A 59 -23.165 -7.115 -9.543 1.00 0.00 N ATOM 0 H HIS A 59 -19.022 -3.033 -9.966 1.00 0.00 H new ATOM 0 HA HIS A 59 -20.550 -4.645 -8.018 1.00 0.00 H new ATOM 0 HB2 HIS A 59 -19.688 -4.987 -10.799 1.00 0.00 H new ATOM 0 HB3 HIS A 59 -19.129 -6.314 -9.801 1.00 0.00 H new ATOM 0 HD2 HIS A 59 -21.699 -6.868 -7.929 1.00 0.00 H new ATOM 0 HE1 HIS A 59 -23.943 -6.951 -11.529 1.00 0.00 H new ATOM 0 HE2 HIS A 59 -23.932 -7.588 -9.066 1.00 0.00 H new ATOM 926 N GLY A 60 -17.458 -4.032 -7.873 1.00 0.00 N ATOM 927 CA GLY A 60 -16.228 -4.313 -7.151 1.00 0.00 C ATOM 928 C GLY A 60 -15.171 -4.947 -8.036 1.00 0.00 C ATOM 929 O GLY A 60 -14.229 -5.569 -7.543 1.00 0.00 O ATOM 0 H GLY A 60 -17.493 -3.120 -8.328 1.00 0.00 H new ATOM 0 HA2 GLY A 60 -15.837 -3.387 -6.729 1.00 0.00 H new ATOM 0 HA3 GLY A 60 -16.444 -4.978 -6.315 1.00 0.00 H new ATOM 933 N VAL A 61 -15.322 -4.778 -9.347 1.00 0.00 N ATOM 934 CA VAL A 61 -14.375 -5.324 -10.310 1.00 0.00 C ATOM 935 C VAL A 61 -13.377 -4.254 -10.725 1.00 0.00 C ATOM 936 O VAL A 61 -13.762 -3.133 -11.033 1.00 0.00 O ATOM 937 CB VAL A 61 -15.096 -5.856 -11.565 1.00 0.00 C ATOM 938 CG1 VAL A 61 -14.113 -6.536 -12.507 1.00 0.00 C ATOM 939 CG2 VAL A 61 -16.217 -6.810 -11.176 1.00 0.00 C ATOM 0 H VAL A 61 -16.097 -4.264 -9.767 1.00 0.00 H new ATOM 0 HA VAL A 61 -13.854 -6.152 -9.829 1.00 0.00 H new ATOM 0 HB VAL A 61 -15.535 -5.008 -12.090 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -14.645 -6.903 -13.385 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -13.352 -5.820 -12.817 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -13.638 -7.372 -11.995 1.00 0.00 H new ATOM 0 HG21 VAL A 61 -16.713 -7.174 -12.075 1.00 0.00 H new ATOM 0 HG22 VAL A 61 -15.802 -7.653 -10.624 1.00 0.00 H new ATOM 0 HG23 VAL A 61 -16.939 -6.286 -10.550 1.00 0.00 H new ATOM 949 N VAL A 62 -12.094 -4.593 -10.716 1.00 0.00 N ATOM 950 CA VAL A 62 -11.061 -3.635 -11.088 1.00 0.00 C ATOM 951 C VAL A 62 -11.170 -3.268 -12.562 1.00 0.00 C ATOM 952 O VAL A 62 -10.902 -4.086 -13.441 1.00 0.00 O ATOM 953 CB VAL A 62 -9.644 -4.172 -10.794 1.00 0.00 C ATOM 954 CG1 VAL A 62 -8.585 -3.150 -11.186 1.00 0.00 C ATOM 955 CG2 VAL A 62 -9.512 -4.541 -9.324 1.00 0.00 C ATOM 0 H VAL A 62 -11.746 -5.516 -10.457 1.00 0.00 H new ATOM 0 HA VAL A 62 -11.221 -2.745 -10.480 1.00 0.00 H new ATOM 0 HB VAL A 62 -9.487 -5.069 -11.393 1.00 0.00 H new ATOM 0 HG11 VAL A 62 -7.595 -3.551 -10.970 1.00 0.00 H new ATOM 0 HG12 VAL A 62 -8.664 -2.934 -12.252 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -8.737 -2.232 -10.618 1.00 0.00 H new ATOM 0 HG21 VAL A 62 -8.507 -4.918 -9.132 1.00 0.00 H new ATOM 0 HG22 VAL A 62 -9.692 -3.659 -8.710 1.00 0.00 H new ATOM 0 HG23 VAL A 62 -10.242 -5.311 -9.075 1.00 0.00 H new ATOM 965 N THR A 63 -11.575 -2.030 -12.820 1.00 0.00 N ATOM 966 CA THR A 63 -11.730 -1.545 -14.183 1.00 0.00 C ATOM 967 C THR A 63 -10.426 -0.968 -14.710 1.00 0.00 C ATOM 968 O THR A 63 -10.112 -1.095 -15.894 1.00 0.00 O ATOM 969 CB THR A 63 -12.823 -0.481 -14.248 1.00 0.00 C ATOM 970 OG1 THR A 63 -12.409 0.703 -13.587 1.00 0.00 O ATOM 971 CG2 THR A 63 -14.130 -0.921 -13.623 1.00 0.00 C ATOM 0 H THR A 63 -11.802 -1.344 -12.100 1.00 0.00 H new ATOM 0 HA THR A 63 -12.013 -2.392 -14.807 1.00 0.00 H new ATOM 0 HB THR A 63 -12.990 -0.305 -15.311 1.00 0.00 H new ATOM 0 HG1 THR A 63 -13.121 1.374 -13.641 1.00 0.00 H new ATOM 0 HG21 THR A 63 -14.861 -0.117 -13.704 1.00 0.00 H new ATOM 0 HG22 THR A 63 -14.503 -1.804 -14.142 1.00 0.00 H new ATOM 0 HG23 THR A 63 -13.969 -1.159 -12.572 1.00 0.00 H new ATOM 979 N SER A 64 -9.671 -0.323 -13.831 1.00 0.00 N ATOM 980 CA SER A 64 -8.407 0.281 -14.223 1.00 0.00 C ATOM 981 C SER A 64 -7.222 -0.532 -13.716 1.00 0.00 C ATOM 982 O SER A 64 -7.330 -1.271 -12.736 1.00 0.00 O ATOM 983 CB SER A 64 -8.310 1.715 -13.702 1.00 0.00 C ATOM 984 OG SER A 64 -8.853 2.634 -14.634 1.00 0.00 O ATOM 0 H SER A 64 -9.911 -0.205 -12.847 1.00 0.00 H new ATOM 0 HA SER A 64 -8.375 0.293 -15.312 1.00 0.00 H new ATOM 0 HB2 SER A 64 -8.841 1.797 -12.754 1.00 0.00 H new ATOM 0 HB3 SER A 64 -7.267 1.964 -13.506 1.00 0.00 H new ATOM 0 HG SER A 64 -8.781 3.544 -14.277 1.00 0.00 H new ATOM 990 N VAL A 65 -6.088 -0.375 -14.387 1.00 0.00 N ATOM 991 CA VAL A 65 -4.868 -1.080 -14.019 1.00 0.00 C ATOM 992 C VAL A 65 -4.341 -0.613 -12.668 1.00 0.00 C ATOM 993 O VAL A 65 -4.149 0.583 -12.453 1.00 0.00 O ATOM 994 CB VAL A 65 -3.756 -0.855 -15.053 1.00 0.00 C ATOM 995 CG1 VAL A 65 -2.654 -1.884 -14.881 1.00 0.00 C ATOM 996 CG2 VAL A 65 -4.312 -0.883 -16.469 1.00 0.00 C ATOM 0 H VAL A 65 -5.988 0.239 -15.195 1.00 0.00 H new ATOM 0 HA VAL A 65 -5.130 -2.137 -13.974 1.00 0.00 H new ATOM 0 HB VAL A 65 -3.329 0.134 -14.884 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -1.874 -1.709 -15.622 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -2.229 -1.799 -13.881 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -3.066 -2.884 -15.016 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -3.503 -0.721 -17.181 1.00 0.00 H new ATOM 0 HG22 VAL A 65 -4.774 -1.852 -16.659 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -5.058 -0.096 -16.583 1.00 0.00 H new ATOM 1006 N PRO A 66 -4.071 -1.543 -11.743 1.00 0.00 N ATOM 1007 CA PRO A 66 -3.534 -1.210 -10.442 1.00 0.00 C ATOM 1008 C PRO A 66 -2.015 -1.124 -10.491 1.00 0.00 C ATOM 1009 O PRO A 66 -1.324 -2.135 -10.416 1.00 0.00 O ATOM 1010 CB PRO A 66 -3.990 -2.371 -9.554 1.00 0.00 C ATOM 1011 CG PRO A 66 -4.398 -3.480 -10.479 1.00 0.00 C ATOM 1012 CD PRO A 66 -4.234 -2.987 -11.895 1.00 0.00 C ATOM 0 HA PRO A 66 -3.876 -0.242 -10.077 1.00 0.00 H new ATOM 0 HB2 PRO A 66 -3.185 -2.693 -8.893 1.00 0.00 H new ATOM 0 HB3 PRO A 66 -4.823 -2.070 -8.919 1.00 0.00 H new ATOM 0 HG2 PRO A 66 -3.783 -4.364 -10.309 1.00 0.00 H new ATOM 0 HG3 PRO A 66 -5.432 -3.770 -10.294 1.00 0.00 H new ATOM 0 HD2 PRO A 66 -3.368 -3.439 -12.378 1.00 0.00 H new ATOM 0 HD3 PRO A 66 -5.103 -3.230 -12.507 1.00 0.00 H new ATOM 1019 N HIS A 67 -1.505 0.090 -10.646 1.00 0.00 N ATOM 1020 CA HIS A 67 -0.071 0.314 -10.724 1.00 0.00 C ATOM 1021 C HIS A 67 0.372 1.391 -9.743 1.00 0.00 C ATOM 1022 O HIS A 67 -0.400 2.280 -9.382 1.00 0.00 O ATOM 1023 CB HIS A 67 0.324 0.720 -12.143 1.00 0.00 C ATOM 1024 CG HIS A 67 -0.545 1.797 -12.718 1.00 0.00 C ATOM 1025 ND1 HIS A 67 -1.904 1.655 -12.891 1.00 0.00 N ATOM 1026 CD2 HIS A 67 -0.242 3.039 -13.158 1.00 0.00 C ATOM 1027 CE1 HIS A 67 -2.399 2.763 -13.412 1.00 0.00 C ATOM 1028 NE2 HIS A 67 -1.412 3.620 -13.584 1.00 0.00 N ATOM 0 H HIS A 67 -2.067 0.938 -10.720 1.00 0.00 H new ATOM 0 HA HIS A 67 0.427 -0.619 -10.461 1.00 0.00 H new ATOM 0 HB2 HIS A 67 1.359 1.061 -12.140 1.00 0.00 H new ATOM 0 HB3 HIS A 67 0.279 -0.156 -12.789 1.00 0.00 H new ATOM 0 HD1 HIS A 67 -2.444 0.823 -12.654 1.00 0.00 H new ATOM 0 HD2 HIS A 67 0.739 3.491 -13.172 1.00 0.00 H new ATOM 0 HE1 HIS A 67 -3.437 2.938 -13.656 1.00 0.00 H new ATOM 1037 N ILE A 68 1.628 1.299 -9.326 1.00 0.00 N ATOM 1038 CA ILE A 68 2.219 2.249 -8.400 1.00 0.00 C ATOM 1039 C ILE A 68 1.854 3.685 -8.775 1.00 0.00 C ATOM 1040 O ILE A 68 2.388 4.255 -9.727 1.00 0.00 O ATOM 1041 CB ILE A 68 3.757 2.039 -8.348 1.00 0.00 C ATOM 1042 CG1 ILE A 68 4.121 1.241 -7.100 1.00 0.00 C ATOM 1043 CG2 ILE A 68 4.528 3.349 -8.388 1.00 0.00 C ATOM 1044 CD1 ILE A 68 5.600 0.943 -6.973 1.00 0.00 C ATOM 0 H ILE A 68 2.265 0.560 -9.623 1.00 0.00 H new ATOM 0 HA ILE A 68 1.815 2.073 -7.403 1.00 0.00 H new ATOM 0 HB ILE A 68 4.045 1.482 -9.240 1.00 0.00 H new ATOM 0 HG12 ILE A 68 3.795 1.794 -6.219 1.00 0.00 H new ATOM 0 HG13 ILE A 68 3.570 0.300 -7.108 1.00 0.00 H new ATOM 0 HG21 ILE A 68 5.598 3.143 -8.349 1.00 0.00 H new ATOM 0 HG22 ILE A 68 4.294 3.881 -9.310 1.00 0.00 H new ATOM 0 HG23 ILE A 68 4.246 3.964 -7.533 1.00 0.00 H new ATOM 0 HD11 ILE A 68 5.779 0.373 -6.061 1.00 0.00 H new ATOM 0 HD12 ILE A 68 5.929 0.362 -7.835 1.00 0.00 H new ATOM 0 HD13 ILE A 68 6.157 1.879 -6.931 1.00 0.00 H new ATOM 1056 N THR A 69 0.915 4.248 -8.020 1.00 0.00 N ATOM 1057 CA THR A 69 0.445 5.607 -8.257 1.00 0.00 C ATOM 1058 C THR A 69 0.006 6.256 -6.949 1.00 0.00 C ATOM 1059 O THR A 69 0.801 7.025 -6.377 1.00 0.00 O ATOM 1060 CB THR A 69 -0.720 5.597 -9.248 1.00 0.00 C ATOM 1061 OG1 THR A 69 -0.281 5.223 -10.542 1.00 0.00 O ATOM 1062 CG2 THR A 69 -1.426 6.932 -9.367 1.00 0.00 C ATOM 1063 OXT THR A 69 -1.132 5.986 -6.510 1.00 0.00 O ATOM 0 H THR A 69 0.463 3.780 -7.235 1.00 0.00 H new ATOM 0 HA THR A 69 1.266 6.187 -8.678 1.00 0.00 H new ATOM 0 HB THR A 69 -1.426 4.870 -8.847 1.00 0.00 H new ATOM 0 HG1 THR A 69 -0.199 4.248 -10.590 1.00 0.00 H new ATOM 0 HG21 THR A 69 -2.240 6.850 -10.087 1.00 0.00 H new ATOM 0 HG22 THR A 69 -1.828 7.219 -8.395 1.00 0.00 H new ATOM 0 HG23 THR A 69 -0.718 7.689 -9.705 1.00 0.00 H new