USER MOD reduce.3.24.130724 H: found=0, std=0, add=368, rem=0, adj=11 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 51 ASN : amide:sc= -2.37! K(o=-2.4!,f=-0.88) USER MOD Set 1.2: A 52 SER OG : rot 160:sc= 0 USER MOD Single : A 6 SER OG : rot 16:sc= 1.11 USER MOD Single : A 8 LYS NZ :NH3+ 131:sc= -1.33 (180deg=-3.94!) USER MOD Single : A 12 ASN : amide:sc= -1.84! C(o=-1.8!,f=-2.9!) USER MOD Single : A 18 LYS NZ :NH3+ 146:sc= -0.185 (180deg=-0.966) USER MOD Single : A 19 THR OG1 : rot 180:sc= -0.0279 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+ 162:sc=-0.00585 (180deg=-0.328) USER MOD Single : A 29 LYS NZ :NH3+ -124:sc= -1.45 (180deg=-3.7!) USER MOD Single : A 30 GLN : amide:sc=-0.00161 X(o=-0.0016,f=0) USER MOD Single : A 33 GLN : amide:sc= -1.12! K(o=-1.1!,f=0) USER MOD Single : A 34 ASN : amide:sc= -0.713 K(o=-0.71,f=-1.3) USER MOD Single : A 48 TYR OH : rot 130:sc= 0 USER MOD Single : A 49 ASN : amide:sc= -1.75 K(o=-1.7,f=-11!) USER MOD Single : A 58 LYS NZ :NH3+ 173:sc= -2.94! (180deg=-3.06) USER MOD ----------------------------------------------------------------- ATOM 54 N TRP A 4 2.824 -0.786 4.729 1.00 0.00 N ATOM 55 CA TRP A 4 1.462 -0.587 4.159 1.00 0.00 C ATOM 56 C TRP A 4 1.544 0.441 3.031 1.00 0.00 C ATOM 57 O TRP A 4 2.468 1.227 2.968 1.00 0.00 O ATOM 58 CB TRP A 4 0.517 -0.081 5.250 1.00 0.00 C ATOM 59 CG TRP A 4 0.520 -1.045 6.391 1.00 0.00 C ATOM 60 CD1 TRP A 4 1.533 -1.197 7.276 1.00 0.00 C ATOM 61 CD2 TRP A 4 -0.514 -1.993 6.785 1.00 0.00 C ATOM 62 NE1 TRP A 4 1.188 -2.176 8.191 1.00 0.00 N ATOM 63 CE2 TRP A 4 -0.064 -2.698 7.934 1.00 0.00 C ATOM 64 CE3 TRP A 4 -1.792 -2.309 6.266 1.00 0.00 C ATOM 65 CZ2 TRP A 4 -0.851 -3.684 8.546 1.00 0.00 C ATOM 66 CZ3 TRP A 4 -2.587 -3.300 6.879 1.00 0.00 C ATOM 67 CH2 TRP A 4 -2.117 -3.985 8.018 1.00 0.00 C ATOM 0 HA TRP A 4 1.082 -1.532 3.770 1.00 0.00 H new ATOM 0 HB2 TRP A 4 0.832 0.905 5.591 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -0.492 0.026 4.852 1.00 0.00 H new ATOM 0 HD1 TRP A 4 2.460 -0.644 7.269 1.00 0.00 H new ATOM 0 HE1 TRP A 4 1.786 -2.475 8.961 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -2.161 -1.788 5.395 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -0.486 -4.208 9.417 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -3.560 -3.535 6.474 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -2.731 -4.741 8.485 1.00 0.00 H new ATOM 78 N VAL A 5 0.589 0.435 2.132 1.00 0.00 N ATOM 79 CA VAL A 5 0.605 1.405 0.989 1.00 0.00 C ATOM 80 C VAL A 5 -0.719 2.181 0.962 1.00 0.00 C ATOM 81 O VAL A 5 -1.218 2.601 1.988 1.00 0.00 O ATOM 82 CB VAL A 5 0.782 0.624 -0.321 1.00 0.00 C ATOM 83 CG1 VAL A 5 1.312 1.555 -1.420 1.00 0.00 C ATOM 84 CG2 VAL A 5 1.775 -0.522 -0.096 1.00 0.00 C ATOM 0 H VAL A 5 -0.206 -0.204 2.140 1.00 0.00 H new ATOM 0 HA VAL A 5 1.428 2.110 1.107 1.00 0.00 H new ATOM 0 HB VAL A 5 -0.181 0.220 -0.633 1.00 0.00 H new ATOM 0 HG11 VAL A 5 1.435 0.992 -2.346 1.00 0.00 H new ATOM 0 HG12 VAL A 5 0.604 2.368 -1.581 1.00 0.00 H new ATOM 0 HG13 VAL A 5 2.274 1.966 -1.115 1.00 0.00 H new ATOM 0 HG21 VAL A 5 1.904 -1.079 -1.024 1.00 0.00 H new ATOM 0 HG22 VAL A 5 2.736 -0.114 0.219 1.00 0.00 H new ATOM 0 HG23 VAL A 5 1.393 -1.188 0.677 1.00 0.00 H new ATOM 94 N SER A 6 -1.291 2.381 -0.197 1.00 0.00 N ATOM 95 CA SER A 6 -2.576 3.136 -0.267 1.00 0.00 C ATOM 96 C SER A 6 -3.215 2.939 -1.660 1.00 0.00 C ATOM 97 O SER A 6 -2.503 2.720 -2.619 1.00 0.00 O ATOM 98 CB SER A 6 -2.283 4.623 -0.037 1.00 0.00 C ATOM 99 OG SER A 6 -2.141 4.861 1.357 1.00 0.00 O ATOM 0 H SER A 6 -0.926 2.056 -1.092 1.00 0.00 H new ATOM 0 HA SER A 6 -3.266 2.772 0.494 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.373 4.912 -0.562 1.00 0.00 H new ATOM 0 HB3 SER A 6 -3.091 5.232 -0.442 1.00 0.00 H new ATOM 0 HG SER A 6 -2.015 4.008 1.823 1.00 0.00 H new ATOM 105 N PRO A 7 -4.534 3.027 -1.752 1.00 0.00 N ATOM 106 CA PRO A 7 -5.227 2.860 -3.048 1.00 0.00 C ATOM 107 C PRO A 7 -4.682 3.863 -4.078 1.00 0.00 C ATOM 108 O PRO A 7 -4.309 3.499 -5.176 1.00 0.00 O ATOM 109 CB PRO A 7 -6.722 3.125 -2.742 1.00 0.00 C ATOM 110 CG PRO A 7 -6.831 3.481 -1.230 1.00 0.00 C ATOM 111 CD PRO A 7 -5.431 3.294 -0.605 1.00 0.00 C ATOM 0 HA PRO A 7 -5.076 1.869 -3.476 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -7.101 3.941 -3.357 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -7.323 2.246 -2.974 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -7.174 4.508 -1.102 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -7.560 2.838 -0.737 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -5.120 4.185 -0.059 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -5.422 2.466 0.104 1.00 0.00 H new ATOM 119 N LYS A 8 -4.648 5.122 -3.736 1.00 0.00 N ATOM 120 CA LYS A 8 -4.144 6.142 -4.700 1.00 0.00 C ATOM 121 C LYS A 8 -2.706 5.804 -5.104 1.00 0.00 C ATOM 122 O LYS A 8 -2.250 6.170 -6.170 1.00 0.00 O ATOM 123 CB LYS A 8 -4.185 7.526 -4.048 1.00 0.00 C ATOM 124 CG LYS A 8 -3.202 7.570 -2.873 1.00 0.00 C ATOM 125 CD LYS A 8 -3.464 8.818 -2.005 1.00 0.00 C ATOM 126 CE LYS A 8 -4.544 8.519 -0.959 1.00 0.00 C ATOM 127 NZ LYS A 8 -4.103 7.384 -0.101 1.00 0.00 N ATOM 0 H LYS A 8 -4.947 5.488 -2.832 1.00 0.00 H new ATOM 0 HA LYS A 8 -4.775 6.142 -5.589 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -3.927 8.292 -4.780 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -5.194 7.745 -3.699 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -3.306 6.669 -2.268 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.178 7.586 -3.246 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.543 9.125 -1.510 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.779 9.649 -2.636 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -4.727 9.402 -0.347 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -5.484 8.272 -1.452 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -4.228 7.636 0.900 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -4.673 6.542 -0.320 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -3.100 7.180 -0.284 1.00 0.00 H new ATOM 141 N GLU A 9 -1.989 5.105 -4.268 1.00 0.00 N ATOM 142 CA GLU A 9 -0.583 4.739 -4.609 1.00 0.00 C ATOM 143 C GLU A 9 -0.589 3.459 -5.453 1.00 0.00 C ATOM 144 O GLU A 9 0.269 3.247 -6.285 1.00 0.00 O ATOM 145 CB GLU A 9 0.206 4.502 -3.316 1.00 0.00 C ATOM 146 CG GLU A 9 0.638 5.843 -2.718 1.00 0.00 C ATOM 147 CD GLU A 9 1.756 6.447 -3.569 1.00 0.00 C ATOM 148 OE1 GLU A 9 2.728 5.752 -3.817 1.00 0.00 O ATOM 149 OE2 GLU A 9 1.621 7.595 -3.962 1.00 0.00 O ATOM 0 H GLU A 9 -2.316 4.770 -3.362 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.115 5.545 -5.174 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -0.408 3.955 -2.600 1.00 0.00 H new ATOM 0 HB3 GLU A 9 1.082 3.886 -3.521 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -0.211 6.525 -2.678 1.00 0.00 H new ATOM 0 HG3 GLU A 9 0.983 5.702 -1.694 1.00 0.00 H new ATOM 156 N LEU A 10 -1.554 2.607 -5.245 1.00 0.00 N ATOM 157 CA LEU A 10 -1.617 1.345 -6.035 1.00 0.00 C ATOM 158 C LEU A 10 -2.237 1.642 -7.401 1.00 0.00 C ATOM 159 O LEU A 10 -2.005 0.938 -8.365 1.00 0.00 O ATOM 160 CB LEU A 10 -2.487 0.326 -5.290 1.00 0.00 C ATOM 161 CG LEU A 10 -1.831 -0.048 -3.947 1.00 0.00 C ATOM 162 CD1 LEU A 10 -2.885 -0.639 -3.009 1.00 0.00 C ATOM 163 CD2 LEU A 10 -0.721 -1.087 -4.163 1.00 0.00 C ATOM 0 H LEU A 10 -2.302 2.730 -4.562 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.614 0.939 -6.167 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.479 0.742 -5.116 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.618 -0.567 -5.901 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.401 0.852 -3.509 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.420 -0.903 -2.059 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -3.671 0.096 -2.836 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.316 -1.531 -3.462 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.268 -1.340 -3.204 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.145 -1.985 -4.612 1.00 0.00 H new ATOM 0 HD23 LEU A 10 0.040 -0.674 -4.826 1.00 0.00 H new ATOM 175 N ALA A 11 -3.029 2.676 -7.483 1.00 0.00 N ATOM 176 CA ALA A 11 -3.675 3.043 -8.778 1.00 0.00 C ATOM 177 C ALA A 11 -2.621 3.448 -9.823 1.00 0.00 C ATOM 178 O ALA A 11 -2.887 4.266 -10.681 1.00 0.00 O ATOM 179 CB ALA A 11 -4.632 4.214 -8.547 1.00 0.00 C ATOM 0 H ALA A 11 -3.259 3.289 -6.701 1.00 0.00 H new ATOM 0 HA ALA A 11 -4.220 2.177 -9.153 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -5.107 4.487 -9.489 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -5.396 3.923 -7.826 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -4.076 5.068 -8.161 1.00 0.00 H new ATOM 185 N ASN A 12 -1.428 2.904 -9.766 1.00 0.00 N ATOM 186 CA ASN A 12 -0.381 3.291 -10.765 1.00 0.00 C ATOM 187 C ASN A 12 0.505 2.088 -11.110 1.00 0.00 C ATOM 188 O ASN A 12 1.286 2.138 -12.040 1.00 0.00 O ATOM 189 CB ASN A 12 0.488 4.406 -10.180 1.00 0.00 C ATOM 190 CG ASN A 12 1.485 4.883 -11.237 1.00 0.00 C ATOM 191 OD1 ASN A 12 2.410 4.174 -11.580 1.00 0.00 O ATOM 192 ND2 ASN A 12 1.337 6.065 -11.770 1.00 0.00 N ATOM 0 H ASN A 12 -1.135 2.213 -9.075 1.00 0.00 H new ATOM 0 HA ASN A 12 -0.874 3.637 -11.674 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -0.138 5.237 -9.854 1.00 0.00 H new ATOM 0 HB3 ASN A 12 1.020 4.044 -9.300 1.00 0.00 H new ATOM 0 HD21 ASN A 12 1.998 6.393 -12.474 1.00 0.00 H new ATOM 0 HD22 ASN A 12 0.561 6.661 -11.482 1.00 0.00 H new ATOM 199 N LEU A 13 0.394 1.003 -10.390 1.00 0.00 N ATOM 200 CA LEU A 13 1.238 -0.183 -10.717 1.00 0.00 C ATOM 201 C LEU A 13 0.602 -0.899 -11.928 1.00 0.00 C ATOM 202 O LEU A 13 -0.602 -0.874 -12.065 1.00 0.00 O ATOM 203 CB LEU A 13 1.278 -1.132 -9.509 1.00 0.00 C ATOM 204 CG LEU A 13 1.645 -0.350 -8.238 1.00 0.00 C ATOM 205 CD1 LEU A 13 1.906 -1.333 -7.094 1.00 0.00 C ATOM 206 CD2 LEU A 13 2.910 0.484 -8.479 1.00 0.00 C ATOM 0 H LEU A 13 -0.238 0.887 -9.598 1.00 0.00 H new ATOM 0 HA LEU A 13 2.257 0.124 -10.954 1.00 0.00 H new ATOM 0 HB2 LEU A 13 0.308 -1.614 -9.382 1.00 0.00 H new ATOM 0 HB3 LEU A 13 2.007 -1.924 -9.682 1.00 0.00 H new ATOM 0 HG LEU A 13 0.819 0.313 -7.980 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.167 -0.780 -6.191 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.009 -1.925 -6.911 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.729 -1.995 -7.364 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.161 1.034 -7.572 1.00 0.00 H new ATOM 0 HD22 LEU A 13 3.736 -0.176 -8.744 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.733 1.187 -9.293 1.00 0.00 H new ATOM 218 N PRO A 14 1.403 -1.507 -12.788 1.00 0.00 N ATOM 219 CA PRO A 14 0.859 -2.198 -13.978 1.00 0.00 C ATOM 220 C PRO A 14 -0.152 -3.283 -13.569 1.00 0.00 C ATOM 221 O PRO A 14 -1.320 -3.211 -13.896 1.00 0.00 O ATOM 222 CB PRO A 14 2.094 -2.817 -14.679 1.00 0.00 C ATOM 223 CG PRO A 14 3.337 -2.506 -13.796 1.00 0.00 C ATOM 224 CD PRO A 14 2.878 -1.564 -12.663 1.00 0.00 C ATOM 0 HA PRO A 14 0.318 -1.518 -14.636 1.00 0.00 H new ATOM 0 HB2 PRO A 14 1.968 -3.893 -14.798 1.00 0.00 H new ATOM 0 HB3 PRO A 14 2.218 -2.398 -15.678 1.00 0.00 H new ATOM 0 HG2 PRO A 14 3.755 -3.425 -13.385 1.00 0.00 H new ATOM 0 HG3 PRO A 14 4.122 -2.037 -14.390 1.00 0.00 H new ATOM 0 HD2 PRO A 14 3.177 -1.945 -11.687 1.00 0.00 H new ATOM 0 HD3 PRO A 14 3.322 -0.574 -12.768 1.00 0.00 H new ATOM 232 N GLY A 15 0.298 -4.290 -12.875 1.00 0.00 N ATOM 233 CA GLY A 15 -0.618 -5.394 -12.459 1.00 0.00 C ATOM 234 C GLY A 15 -1.938 -4.827 -11.930 1.00 0.00 C ATOM 235 O GLY A 15 -2.995 -5.385 -12.149 1.00 0.00 O ATOM 0 H GLY A 15 1.267 -4.399 -12.575 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -0.812 -6.052 -13.306 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -0.141 -5.999 -11.688 1.00 0.00 H new ATOM 239 N LEU A 16 -1.887 -3.729 -11.225 1.00 0.00 N ATOM 240 CA LEU A 16 -3.140 -3.128 -10.667 1.00 0.00 C ATOM 241 C LEU A 16 -3.656 -2.037 -11.632 1.00 0.00 C ATOM 242 O LEU A 16 -2.864 -1.418 -12.309 1.00 0.00 O ATOM 243 CB LEU A 16 -2.806 -2.504 -9.307 1.00 0.00 C ATOM 244 CG LEU A 16 -1.938 -3.474 -8.497 1.00 0.00 C ATOM 245 CD1 LEU A 16 -1.759 -2.929 -7.080 1.00 0.00 C ATOM 246 CD2 LEU A 16 -2.617 -4.848 -8.435 1.00 0.00 C ATOM 0 H LEU A 16 -1.031 -3.219 -11.009 1.00 0.00 H new ATOM 0 HA LEU A 16 -3.911 -3.889 -10.549 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.280 -1.560 -9.448 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.724 -2.280 -8.763 1.00 0.00 H new ATOM 0 HG LEU A 16 -0.964 -3.576 -8.976 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -1.142 -3.616 -6.501 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.273 -1.954 -7.124 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.734 -2.827 -6.603 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -1.997 -5.535 -7.859 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -3.592 -4.751 -7.957 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -2.745 -5.236 -9.445 1.00 0.00 H new ATOM 258 N PRO A 17 -4.961 -1.812 -11.680 1.00 0.00 N ATOM 259 CA PRO A 17 -5.520 -0.780 -12.575 1.00 0.00 C ATOM 260 C PRO A 17 -4.837 0.572 -12.311 1.00 0.00 C ATOM 261 O PRO A 17 -4.056 0.716 -11.391 1.00 0.00 O ATOM 262 CB PRO A 17 -7.031 -0.731 -12.240 1.00 0.00 C ATOM 263 CG PRO A 17 -7.301 -1.808 -11.148 1.00 0.00 C ATOM 264 CD PRO A 17 -5.969 -2.541 -10.876 1.00 0.00 C ATOM 0 HA PRO A 17 -5.358 -1.005 -13.629 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -7.313 0.259 -11.881 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -7.628 -0.929 -13.130 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -7.675 -1.343 -10.236 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -8.063 -2.511 -11.484 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -5.717 -2.522 -9.816 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -6.027 -3.589 -11.171 1.00 0.00 H new ATOM 272 N LYS A 18 -5.126 1.561 -13.119 1.00 0.00 N ATOM 273 CA LYS A 18 -4.498 2.904 -12.930 1.00 0.00 C ATOM 274 C LYS A 18 -5.442 3.807 -12.134 1.00 0.00 C ATOM 275 O LYS A 18 -5.208 4.992 -11.994 1.00 0.00 O ATOM 276 CB LYS A 18 -4.234 3.531 -14.301 1.00 0.00 C ATOM 277 CG LYS A 18 -3.642 2.474 -15.235 1.00 0.00 C ATOM 278 CD LYS A 18 -3.040 3.155 -16.466 1.00 0.00 C ATOM 279 CE LYS A 18 -2.456 2.096 -17.403 1.00 0.00 C ATOM 280 NZ LYS A 18 -3.495 1.069 -17.700 1.00 0.00 N ATOM 0 H LYS A 18 -5.773 1.495 -13.905 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.560 2.794 -12.386 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -5.161 3.924 -14.719 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.547 4.372 -14.203 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -2.876 1.901 -14.713 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -4.415 1.769 -15.539 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -3.805 3.733 -16.985 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.262 3.856 -16.163 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -2.115 2.561 -18.328 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -1.587 1.627 -16.942 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -3.373 0.723 -18.673 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -3.398 0.275 -17.036 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -4.440 1.492 -17.599 1.00 0.00 H new ATOM 294 N THR A 19 -6.509 3.255 -11.615 1.00 0.00 N ATOM 295 CA THR A 19 -7.486 4.071 -10.826 1.00 0.00 C ATOM 296 C THR A 19 -7.831 3.336 -9.530 1.00 0.00 C ATOM 297 O THR A 19 -8.132 2.158 -9.534 1.00 0.00 O ATOM 298 CB THR A 19 -8.759 4.273 -11.651 1.00 0.00 C ATOM 299 OG1 THR A 19 -9.568 3.108 -11.565 1.00 0.00 O ATOM 300 CG2 THR A 19 -8.383 4.528 -13.112 1.00 0.00 C ATOM 0 H THR A 19 -6.748 2.267 -11.704 1.00 0.00 H new ATOM 0 HA THR A 19 -7.047 5.040 -10.589 1.00 0.00 H new ATOM 0 HB THR A 19 -9.313 5.128 -11.264 1.00 0.00 H new ATOM 0 HG1 THR A 19 -10.384 3.237 -12.092 1.00 0.00 H new ATOM 0 HG21 THR A 19 -9.289 4.672 -13.701 1.00 0.00 H new ATOM 0 HG22 THR A 19 -7.762 5.421 -13.177 1.00 0.00 H new ATOM 0 HG23 THR A 19 -7.830 3.673 -13.500 1.00 0.00 H new ATOM 308 N SER A 20 -7.787 4.022 -8.421 1.00 0.00 N ATOM 309 CA SER A 20 -8.108 3.363 -7.125 1.00 0.00 C ATOM 310 C SER A 20 -9.468 2.672 -7.227 1.00 0.00 C ATOM 311 O SER A 20 -9.714 1.670 -6.588 1.00 0.00 O ATOM 312 CB SER A 20 -8.152 4.416 -6.017 1.00 0.00 C ATOM 313 OG SER A 20 -8.919 5.529 -6.456 1.00 0.00 O ATOM 0 H SER A 20 -7.543 5.010 -8.357 1.00 0.00 H new ATOM 0 HA SER A 20 -7.342 2.623 -6.893 1.00 0.00 H new ATOM 0 HB2 SER A 20 -8.590 3.992 -5.114 1.00 0.00 H new ATOM 0 HB3 SER A 20 -7.141 4.734 -5.762 1.00 0.00 H new ATOM 0 HG SER A 20 -8.950 6.205 -5.747 1.00 0.00 H new ATOM 319 N ALA A 21 -10.354 3.199 -8.025 1.00 0.00 N ATOM 320 CA ALA A 21 -11.696 2.567 -8.164 1.00 0.00 C ATOM 321 C ALA A 21 -11.523 1.088 -8.510 1.00 0.00 C ATOM 322 O ALA A 21 -12.138 0.225 -7.916 1.00 0.00 O ATOM 323 CB ALA A 21 -12.480 3.264 -9.277 1.00 0.00 C ATOM 0 H ALA A 21 -10.208 4.038 -8.586 1.00 0.00 H new ATOM 0 HA ALA A 21 -12.242 2.662 -7.226 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -13.461 2.800 -9.377 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -12.601 4.319 -9.031 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -11.937 3.171 -10.218 1.00 0.00 H new ATOM 329 N GLY A 22 -10.687 0.790 -9.463 1.00 0.00 N ATOM 330 CA GLY A 22 -10.470 -0.632 -9.846 1.00 0.00 C ATOM 331 C GLY A 22 -9.763 -1.362 -8.703 1.00 0.00 C ATOM 332 O GLY A 22 -10.023 -2.517 -8.434 1.00 0.00 O ATOM 0 H GLY A 22 -10.144 1.470 -9.994 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -11.424 -1.112 -10.064 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -9.870 -0.688 -10.755 1.00 0.00 H new ATOM 336 N VAL A 23 -8.869 -0.696 -8.025 1.00 0.00 N ATOM 337 CA VAL A 23 -8.147 -1.351 -6.899 1.00 0.00 C ATOM 338 C VAL A 23 -9.138 -1.676 -5.780 1.00 0.00 C ATOM 339 O VAL A 23 -9.364 -2.824 -5.451 1.00 0.00 O ATOM 340 CB VAL A 23 -7.068 -0.406 -6.368 1.00 0.00 C ATOM 341 CG1 VAL A 23 -6.240 -1.123 -5.299 1.00 0.00 C ATOM 342 CG2 VAL A 23 -6.153 0.019 -7.518 1.00 0.00 C ATOM 0 H VAL A 23 -8.608 0.274 -8.203 1.00 0.00 H new ATOM 0 HA VAL A 23 -7.682 -2.272 -7.251 1.00 0.00 H new ATOM 0 HB VAL A 23 -7.540 0.474 -5.932 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -5.471 -0.449 -4.921 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -6.890 -1.428 -4.479 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -5.768 -2.004 -5.734 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -5.384 0.693 -7.141 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -5.682 -0.862 -7.953 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -6.741 0.530 -8.281 1.00 0.00 H new ATOM 352 N ILE A 24 -9.735 -0.675 -5.192 1.00 0.00 N ATOM 353 CA ILE A 24 -10.711 -0.930 -4.098 1.00 0.00 C ATOM 354 C ILE A 24 -11.772 -1.918 -4.593 1.00 0.00 C ATOM 355 O ILE A 24 -12.157 -2.832 -3.890 1.00 0.00 O ATOM 356 CB ILE A 24 -11.367 0.391 -3.681 1.00 0.00 C ATOM 357 CG1 ILE A 24 -10.266 1.403 -3.338 1.00 0.00 C ATOM 358 CG2 ILE A 24 -12.255 0.163 -2.452 1.00 0.00 C ATOM 359 CD1 ILE A 24 -10.880 2.665 -2.725 1.00 0.00 C ATOM 0 H ILE A 24 -9.588 0.308 -5.423 1.00 0.00 H new ATOM 0 HA ILE A 24 -10.201 -1.356 -3.234 1.00 0.00 H new ATOM 0 HB ILE A 24 -11.981 0.771 -4.497 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -9.558 0.958 -2.639 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -9.707 1.662 -4.237 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -12.719 1.105 -2.159 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -13.030 -0.564 -2.693 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -11.648 -0.214 -1.629 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -10.089 3.375 -2.486 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -11.570 3.117 -3.437 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -11.419 2.402 -1.815 1.00 0.00 H new ATOM 371 N TYR A 25 -12.243 -1.751 -5.799 1.00 0.00 N ATOM 372 CA TYR A 25 -13.269 -2.694 -6.329 1.00 0.00 C ATOM 373 C TYR A 25 -12.678 -4.104 -6.366 1.00 0.00 C ATOM 374 O TYR A 25 -13.305 -5.065 -5.967 1.00 0.00 O ATOM 375 CB TYR A 25 -13.676 -2.271 -7.741 1.00 0.00 C ATOM 376 CG TYR A 25 -14.827 -3.129 -8.211 1.00 0.00 C ATOM 377 CD1 TYR A 25 -16.133 -2.864 -7.756 1.00 0.00 C ATOM 378 CD2 TYR A 25 -14.595 -4.194 -9.103 1.00 0.00 C ATOM 379 CE1 TYR A 25 -17.206 -3.665 -8.191 1.00 0.00 C ATOM 380 CE2 TYR A 25 -15.669 -4.994 -9.539 1.00 0.00 C ATOM 381 CZ TYR A 25 -16.975 -4.729 -9.082 1.00 0.00 C ATOM 382 OH TYR A 25 -18.026 -5.514 -9.510 1.00 0.00 O ATOM 0 H TYR A 25 -11.963 -1.006 -6.437 1.00 0.00 H new ATOM 0 HA TYR A 25 -14.148 -2.680 -5.685 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -13.965 -1.220 -7.748 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -12.830 -2.374 -8.421 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -16.312 -2.046 -7.073 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -13.594 -4.397 -9.453 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -18.207 -3.463 -7.840 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -15.491 -5.810 -10.223 1.00 0.00 H new ATOM 0 HH TYR A 25 -17.692 -6.202 -10.123 1.00 0.00 H new ATOM 392 N VAL A 26 -11.469 -4.227 -6.838 1.00 0.00 N ATOM 393 CA VAL A 26 -10.819 -5.567 -6.900 1.00 0.00 C ATOM 394 C VAL A 26 -10.514 -6.039 -5.476 1.00 0.00 C ATOM 395 O VAL A 26 -10.442 -7.223 -5.208 1.00 0.00 O ATOM 396 CB VAL A 26 -9.520 -5.457 -7.712 1.00 0.00 C ATOM 397 CG1 VAL A 26 -8.667 -6.717 -7.528 1.00 0.00 C ATOM 398 CG2 VAL A 26 -9.862 -5.290 -9.198 1.00 0.00 C ATOM 0 H VAL A 26 -10.900 -3.455 -7.185 1.00 0.00 H new ATOM 0 HA VAL A 26 -11.481 -6.287 -7.382 1.00 0.00 H new ATOM 0 HB VAL A 26 -8.956 -4.593 -7.360 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -7.750 -6.624 -8.110 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -8.417 -6.837 -6.474 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -9.226 -7.588 -7.870 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -8.942 -5.212 -9.777 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -10.433 -6.154 -9.539 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -10.455 -4.386 -9.335 1.00 0.00 H new ATOM 408 N ALA A 27 -10.339 -5.127 -4.557 1.00 0.00 N ATOM 409 CA ALA A 27 -10.048 -5.539 -3.155 1.00 0.00 C ATOM 410 C ALA A 27 -11.090 -6.566 -2.716 1.00 0.00 C ATOM 411 O ALA A 27 -10.830 -7.417 -1.892 1.00 0.00 O ATOM 412 CB ALA A 27 -10.107 -4.320 -2.233 1.00 0.00 C ATOM 0 H ALA A 27 -10.385 -4.120 -4.716 1.00 0.00 H new ATOM 0 HA ALA A 27 -9.051 -5.976 -3.100 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -9.893 -4.627 -1.209 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -9.368 -3.586 -2.553 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -11.102 -3.877 -2.279 1.00 0.00 H new ATOM 418 N LYS A 28 -12.269 -6.499 -3.267 1.00 0.00 N ATOM 419 CA LYS A 28 -13.321 -7.480 -2.890 1.00 0.00 C ATOM 420 C LYS A 28 -12.977 -8.839 -3.506 1.00 0.00 C ATOM 421 O LYS A 28 -13.214 -9.877 -2.921 1.00 0.00 O ATOM 422 CB LYS A 28 -14.682 -6.999 -3.412 1.00 0.00 C ATOM 423 CG LYS A 28 -15.249 -5.930 -2.470 1.00 0.00 C ATOM 424 CD LYS A 28 -14.210 -4.826 -2.258 1.00 0.00 C ATOM 425 CE LYS A 28 -14.880 -3.612 -1.612 1.00 0.00 C ATOM 426 NZ LYS A 28 -15.506 -4.017 -0.323 1.00 0.00 N ATOM 0 H LYS A 28 -12.549 -5.807 -3.962 1.00 0.00 H new ATOM 0 HA LYS A 28 -13.371 -7.573 -1.805 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -14.573 -6.591 -4.417 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -15.373 -7.839 -3.482 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -16.162 -5.508 -2.891 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -15.517 -6.379 -1.514 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -13.402 -5.189 -1.623 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -13.764 -4.544 -3.212 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -14.145 -2.826 -1.440 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -15.635 -3.201 -2.282 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -15.689 -3.172 0.255 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -16.403 -4.508 -0.512 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -14.864 -4.655 0.190 1.00 0.00 H new ATOM 440 N LYS A 29 -12.415 -8.838 -4.685 1.00 0.00 N ATOM 441 CA LYS A 29 -12.050 -10.126 -5.339 1.00 0.00 C ATOM 442 C LYS A 29 -10.955 -10.821 -4.525 1.00 0.00 C ATOM 443 O LYS A 29 -10.549 -11.926 -4.827 1.00 0.00 O ATOM 444 CB LYS A 29 -11.543 -9.859 -6.756 1.00 0.00 C ATOM 445 CG LYS A 29 -12.640 -9.165 -7.566 1.00 0.00 C ATOM 446 CD LYS A 29 -12.103 -8.787 -8.953 1.00 0.00 C ATOM 447 CE LYS A 29 -11.761 -10.050 -9.757 1.00 0.00 C ATOM 448 NZ LYS A 29 -10.377 -10.492 -9.425 1.00 0.00 N ATOM 0 H LYS A 29 -12.193 -8.000 -5.223 1.00 0.00 H new ATOM 0 HA LYS A 29 -12.930 -10.768 -5.387 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -10.650 -9.235 -6.723 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -11.259 -10.796 -7.235 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -13.502 -9.824 -7.667 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -12.981 -8.272 -7.042 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -12.846 -8.197 -9.489 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -11.215 -8.163 -8.849 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -12.472 -10.843 -9.528 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -11.843 -9.847 -10.825 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -9.814 -10.554 -10.297 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -9.939 -9.806 -8.778 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -10.411 -11.426 -8.968 1.00 0.00 H new ATOM 462 N GLN A 30 -10.478 -10.180 -3.493 1.00 0.00 N ATOM 463 CA GLN A 30 -9.409 -10.791 -2.647 1.00 0.00 C ATOM 464 C GLN A 30 -9.546 -10.259 -1.220 1.00 0.00 C ATOM 465 O GLN A 30 -9.914 -10.977 -0.311 1.00 0.00 O ATOM 466 CB GLN A 30 -8.034 -10.411 -3.203 1.00 0.00 C ATOM 467 CG GLN A 30 -7.876 -10.982 -4.613 1.00 0.00 C ATOM 468 CD GLN A 30 -6.412 -10.881 -5.043 1.00 0.00 C ATOM 469 OE1 GLN A 30 -5.646 -11.805 -4.852 1.00 0.00 O ATOM 470 NE2 GLN A 30 -5.987 -9.790 -5.618 1.00 0.00 N ATOM 0 H GLN A 30 -10.784 -9.253 -3.196 1.00 0.00 H new ATOM 0 HA GLN A 30 -9.509 -11.876 -2.651 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -7.926 -9.327 -3.225 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -7.248 -10.797 -2.553 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -8.201 -12.022 -4.634 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -8.510 -10.435 -5.311 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -6.630 -9.014 -5.778 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -5.012 -9.713 -5.907 1.00 0.00 H new ATOM 479 N GLY A 31 -9.265 -8.999 -1.021 1.00 0.00 N ATOM 480 CA GLY A 31 -9.391 -8.400 0.342 1.00 0.00 C ATOM 481 C GLY A 31 -8.030 -8.384 1.034 1.00 0.00 C ATOM 482 O GLY A 31 -7.878 -8.882 2.132 1.00 0.00 O ATOM 0 H GLY A 31 -8.952 -8.355 -1.747 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -9.782 -7.385 0.267 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -10.103 -8.973 0.936 1.00 0.00 H new ATOM 486 N TRP A 32 -7.035 -7.809 0.414 1.00 0.00 N ATOM 487 CA TRP A 32 -5.696 -7.765 1.063 1.00 0.00 C ATOM 488 C TRP A 32 -5.845 -7.195 2.474 1.00 0.00 C ATOM 489 O TRP A 32 -6.641 -6.310 2.713 1.00 0.00 O ATOM 490 CB TRP A 32 -4.746 -6.869 0.264 1.00 0.00 C ATOM 491 CG TRP A 32 -4.774 -7.241 -1.183 1.00 0.00 C ATOM 492 CD1 TRP A 32 -4.508 -8.472 -1.678 1.00 0.00 C ATOM 493 CD2 TRP A 32 -5.024 -6.382 -2.331 1.00 0.00 C ATOM 494 NE1 TRP A 32 -4.611 -8.433 -3.057 1.00 0.00 N ATOM 495 CE2 TRP A 32 -4.920 -7.167 -3.511 1.00 0.00 C ATOM 496 CE3 TRP A 32 -5.339 -5.009 -2.465 1.00 0.00 C ATOM 497 CZ2 TRP A 32 -5.119 -6.608 -4.781 1.00 0.00 C ATOM 498 CZ3 TRP A 32 -5.537 -4.443 -3.741 1.00 0.00 C ATOM 499 CH2 TRP A 32 -5.427 -5.241 -4.897 1.00 0.00 C ATOM 0 H TRP A 32 -7.091 -7.372 -0.506 1.00 0.00 H new ATOM 0 HA TRP A 32 -5.287 -8.775 1.101 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -5.034 -5.825 0.383 1.00 0.00 H new ATOM 0 HB3 TRP A 32 -3.732 -6.966 0.652 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -4.256 -9.343 -1.092 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -4.475 -9.241 -3.664 1.00 0.00 H new ATOM 0 HE3 TRP A 32 -5.428 -4.391 -1.584 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -5.036 -7.223 -5.665 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 -5.774 -3.393 -3.833 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -5.579 -4.803 -5.872 1.00 0.00 H new ATOM 510 N GLN A 33 -5.085 -7.689 3.412 1.00 0.00 N ATOM 511 CA GLN A 33 -5.190 -7.162 4.802 1.00 0.00 C ATOM 512 C GLN A 33 -5.111 -5.635 4.765 1.00 0.00 C ATOM 513 O GLN A 33 -4.041 -5.061 4.773 1.00 0.00 O ATOM 514 CB GLN A 33 -4.041 -7.714 5.648 1.00 0.00 C ATOM 515 CG GLN A 33 -4.221 -7.275 7.102 1.00 0.00 C ATOM 516 CD GLN A 33 -3.179 -7.975 7.977 1.00 0.00 C ATOM 517 OE1 GLN A 33 -3.212 -7.865 9.187 1.00 0.00 O ATOM 518 NE2 GLN A 33 -2.248 -8.693 7.413 1.00 0.00 N ATOM 0 H GLN A 33 -4.399 -8.431 3.277 1.00 0.00 H new ATOM 0 HA GLN A 33 -6.139 -7.471 5.241 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -4.019 -8.802 5.586 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -3.087 -7.354 5.264 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -4.113 -6.193 7.183 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -5.226 -7.521 7.446 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -2.220 -8.785 6.398 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -1.548 -9.162 7.987 1.00 0.00 H new ATOM 527 N ASN A 34 -6.239 -4.971 4.710 1.00 0.00 N ATOM 528 CA ASN A 34 -6.242 -3.477 4.659 1.00 0.00 C ATOM 529 C ASN A 34 -6.535 -2.911 6.050 1.00 0.00 C ATOM 530 O ASN A 34 -7.550 -3.205 6.652 1.00 0.00 O ATOM 531 CB ASN A 34 -7.329 -3.007 3.681 1.00 0.00 C ATOM 532 CG ASN A 34 -8.574 -3.880 3.845 1.00 0.00 C ATOM 533 OD1 ASN A 34 -9.400 -3.628 4.699 1.00 0.00 O ATOM 534 ND2 ASN A 34 -8.745 -4.905 3.055 1.00 0.00 N ATOM 0 H ASN A 34 -7.163 -5.403 4.698 1.00 0.00 H new ATOM 0 HA ASN A 34 -5.266 -3.125 4.326 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -7.577 -1.963 3.870 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -6.962 -3.067 2.656 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -9.572 -5.494 3.155 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -8.052 -5.117 2.338 1.00 0.00 H new ATOM 541 N ARG A 35 -5.660 -2.086 6.561 1.00 0.00 N ATOM 542 CA ARG A 35 -5.892 -1.484 7.906 1.00 0.00 C ATOM 543 C ARG A 35 -6.705 -0.198 7.738 1.00 0.00 C ATOM 544 O ARG A 35 -6.253 0.758 7.142 1.00 0.00 O ATOM 545 CB ARG A 35 -4.547 -1.157 8.560 1.00 0.00 C ATOM 546 CG ARG A 35 -4.786 -0.484 9.914 1.00 0.00 C ATOM 547 CD ARG A 35 -3.493 -0.504 10.730 1.00 0.00 C ATOM 548 NE ARG A 35 -3.750 0.062 12.085 1.00 0.00 N ATOM 549 CZ ARG A 35 -2.891 -0.135 13.047 1.00 0.00 C ATOM 550 NH1 ARG A 35 -1.808 -0.830 12.824 1.00 0.00 N ATOM 551 NH2 ARG A 35 -3.113 0.363 14.232 1.00 0.00 N ATOM 0 H ARG A 35 -4.793 -1.803 6.104 1.00 0.00 H new ATOM 0 HA ARG A 35 -6.436 -2.187 8.537 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -3.964 -2.069 8.693 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -3.967 -0.499 7.913 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -5.120 0.543 9.767 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -5.578 -1.002 10.455 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -3.120 -1.525 10.816 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -2.722 0.075 10.223 1.00 0.00 H new ATOM 0 HE ARG A 35 -4.597 0.603 12.260 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -1.633 -1.219 11.897 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -1.137 -0.984 13.576 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -3.958 0.907 14.407 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -2.441 0.209 14.984 1.00 0.00 H new ATOM 723 N GLU A 47 -5.944 1.473 4.219 1.00 0.00 N ATOM 724 CA GLU A 47 -4.526 1.182 3.868 1.00 0.00 C ATOM 725 C GLU A 47 -4.441 -0.228 3.283 1.00 0.00 C ATOM 726 O GLU A 47 -5.389 -0.986 3.337 1.00 0.00 O ATOM 727 CB GLU A 47 -3.657 1.267 5.124 1.00 0.00 C ATOM 728 CG GLU A 47 -3.448 2.735 5.504 1.00 0.00 C ATOM 729 CD GLU A 47 -2.640 2.817 6.800 1.00 0.00 C ATOM 730 OE1 GLU A 47 -1.802 1.957 7.008 1.00 0.00 O ATOM 731 OE2 GLU A 47 -2.875 3.740 7.563 1.00 0.00 O ATOM 0 HA GLU A 47 -4.170 1.909 3.138 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -4.134 0.732 5.945 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -2.695 0.786 4.946 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -2.925 3.258 4.703 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -4.411 3.229 5.632 1.00 0.00 H new ATOM 738 N TYR A 48 -3.314 -0.585 2.722 1.00 0.00 N ATOM 739 CA TYR A 48 -3.157 -1.951 2.126 1.00 0.00 C ATOM 740 C TYR A 48 -1.806 -2.536 2.544 1.00 0.00 C ATOM 741 O TYR A 48 -0.780 -1.901 2.415 1.00 0.00 O ATOM 742 CB TYR A 48 -3.221 -1.848 0.600 1.00 0.00 C ATOM 743 CG TYR A 48 -4.654 -1.625 0.172 1.00 0.00 C ATOM 744 CD1 TYR A 48 -5.614 -2.634 0.381 1.00 0.00 C ATOM 745 CD2 TYR A 48 -5.033 -0.410 -0.433 1.00 0.00 C ATOM 746 CE1 TYR A 48 -6.950 -2.429 -0.016 1.00 0.00 C ATOM 747 CE2 TYR A 48 -6.368 -0.207 -0.830 1.00 0.00 C ATOM 748 CZ TYR A 48 -7.326 -1.216 -0.621 1.00 0.00 C ATOM 749 OH TYR A 48 -8.636 -1.016 -1.011 1.00 0.00 O ATOM 0 H TYR A 48 -2.490 0.012 2.650 1.00 0.00 H new ATOM 0 HA TYR A 48 -3.958 -2.600 2.481 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -2.594 -1.026 0.253 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -2.832 -2.759 0.146 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -5.326 -3.565 0.846 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -4.299 0.366 -0.592 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -7.686 -3.203 0.144 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -6.657 0.724 -1.295 1.00 0.00 H new ATOM 0 HH TYR A 48 -8.953 -0.156 -0.664 1.00 0.00 H new ATOM 759 N ASN A 49 -1.799 -3.743 3.042 1.00 0.00 N ATOM 760 CA ASN A 49 -0.513 -4.365 3.466 1.00 0.00 C ATOM 761 C ASN A 49 0.272 -4.797 2.225 1.00 0.00 C ATOM 762 O ASN A 49 -0.166 -5.630 1.456 1.00 0.00 O ATOM 763 CB ASN A 49 -0.803 -5.585 4.342 1.00 0.00 C ATOM 764 CG ASN A 49 0.510 -6.293 4.680 1.00 0.00 C ATOM 765 OD1 ASN A 49 1.577 -5.782 4.404 1.00 0.00 O ATOM 766 ND2 ASN A 49 0.476 -7.456 5.271 1.00 0.00 N ATOM 0 H ASN A 49 -2.627 -4.324 3.173 1.00 0.00 H new ATOM 0 HA ASN A 49 0.074 -3.644 4.035 1.00 0.00 H new ATOM 0 HB2 ASN A 49 -1.309 -5.277 5.257 1.00 0.00 H new ATOM 0 HB3 ASN A 49 -1.474 -6.269 3.822 1.00 0.00 H new ATOM 0 HD21 ASN A 49 1.346 -7.937 5.502 1.00 0.00 H new ATOM 0 HD22 ASN A 49 -0.420 -7.884 5.502 1.00 0.00 H new ATOM 773 N ALA A 50 1.428 -4.228 2.022 1.00 0.00 N ATOM 774 CA ALA A 50 2.246 -4.588 0.829 1.00 0.00 C ATOM 775 C ALA A 50 2.562 -6.084 0.842 1.00 0.00 C ATOM 776 O ALA A 50 2.753 -6.697 -0.189 1.00 0.00 O ATOM 777 CB ALA A 50 3.554 -3.794 0.847 1.00 0.00 C ATOM 0 H ALA A 50 1.843 -3.526 2.634 1.00 0.00 H new ATOM 0 HA ALA A 50 1.683 -4.348 -0.073 1.00 0.00 H new ATOM 0 HB1 ALA A 50 4.152 -4.058 -0.026 1.00 0.00 H new ATOM 0 HB2 ALA A 50 3.332 -2.727 0.826 1.00 0.00 H new ATOM 0 HB3 ALA A 50 4.111 -4.031 1.753 1.00 0.00 H new ATOM 783 N ASN A 51 2.626 -6.674 2.002 1.00 0.00 N ATOM 784 CA ASN A 51 2.940 -8.127 2.082 1.00 0.00 C ATOM 785 C ASN A 51 1.752 -8.938 1.541 1.00 0.00 C ATOM 786 O ASN A 51 1.906 -10.065 1.117 1.00 0.00 O ATOM 787 CB ASN A 51 3.226 -8.487 3.555 1.00 0.00 C ATOM 788 CG ASN A 51 2.960 -9.974 3.814 1.00 0.00 C ATOM 789 OD1 ASN A 51 3.879 -10.750 3.982 1.00 0.00 O ATOM 790 ND2 ASN A 51 1.728 -10.397 3.851 1.00 0.00 N ATOM 0 H ASN A 51 2.474 -6.213 2.899 1.00 0.00 H new ATOM 0 HA ASN A 51 3.817 -8.363 1.479 1.00 0.00 H new ATOM 0 HB2 ASN A 51 4.262 -8.251 3.797 1.00 0.00 H new ATOM 0 HB3 ASN A 51 2.600 -7.882 4.210 1.00 0.00 H new ATOM 0 HD21 ASN A 51 1.532 -11.383 4.022 1.00 0.00 H new ATOM 0 HD22 ASN A 51 0.959 -9.742 3.709 1.00 0.00 H new ATOM 797 N SER A 52 0.572 -8.378 1.555 1.00 0.00 N ATOM 798 CA SER A 52 -0.618 -9.126 1.045 1.00 0.00 C ATOM 799 C SER A 52 -0.791 -8.870 -0.458 1.00 0.00 C ATOM 800 O SER A 52 -1.567 -9.529 -1.123 1.00 0.00 O ATOM 801 CB SER A 52 -1.864 -8.660 1.795 1.00 0.00 C ATOM 802 OG SER A 52 -1.856 -9.211 3.106 1.00 0.00 O ATOM 0 H SER A 52 0.379 -7.436 1.897 1.00 0.00 H new ATOM 0 HA SER A 52 -0.472 -10.194 1.207 1.00 0.00 H new ATOM 0 HB2 SER A 52 -1.886 -7.571 1.846 1.00 0.00 H new ATOM 0 HB3 SER A 52 -2.762 -8.973 1.262 1.00 0.00 H new ATOM 0 HG SER A 52 -2.447 -8.686 3.685 1.00 0.00 H new ATOM 808 N LEU A 53 -0.068 -7.927 -1.002 1.00 0.00 N ATOM 809 CA LEU A 53 -0.187 -7.641 -2.464 1.00 0.00 C ATOM 810 C LEU A 53 0.345 -8.858 -3.246 1.00 0.00 C ATOM 811 O LEU A 53 1.181 -9.571 -2.728 1.00 0.00 O ATOM 812 CB LEU A 53 0.674 -6.410 -2.798 1.00 0.00 C ATOM 813 CG LEU A 53 0.013 -5.115 -2.285 1.00 0.00 C ATOM 814 CD1 LEU A 53 0.950 -3.926 -2.557 1.00 0.00 C ATOM 815 CD2 LEU A 53 -1.335 -4.870 -3.000 1.00 0.00 C ATOM 0 H LEU A 53 0.599 -7.342 -0.499 1.00 0.00 H new ATOM 0 HA LEU A 53 -1.226 -7.450 -2.732 1.00 0.00 H new ATOM 0 HB2 LEU A 53 1.661 -6.520 -2.350 1.00 0.00 H new ATOM 0 HB3 LEU A 53 0.819 -6.345 -3.876 1.00 0.00 H new ATOM 0 HG LEU A 53 -0.169 -5.216 -1.215 1.00 0.00 H new ATOM 0 HD11 LEU A 53 0.487 -3.008 -2.196 1.00 0.00 H new ATOM 0 HD12 LEU A 53 1.896 -4.083 -2.040 1.00 0.00 H new ATOM 0 HD13 LEU A 53 1.132 -3.844 -3.629 1.00 0.00 H new ATOM 0 HD21 LEU A 53 -1.785 -3.951 -2.623 1.00 0.00 H new ATOM 0 HD22 LEU A 53 -1.166 -4.778 -4.073 1.00 0.00 H new ATOM 0 HD23 LEU A 53 -2.006 -5.707 -2.809 1.00 0.00 H new ATOM 827 N PRO A 54 -0.126 -9.070 -4.471 1.00 0.00 N ATOM 828 CA PRO A 54 0.361 -10.200 -5.290 1.00 0.00 C ATOM 829 C PRO A 54 1.885 -10.084 -5.442 1.00 0.00 C ATOM 830 O PRO A 54 2.561 -9.618 -4.558 1.00 0.00 O ATOM 831 CB PRO A 54 -0.373 -10.056 -6.650 1.00 0.00 C ATOM 832 CG PRO A 54 -1.299 -8.809 -6.553 1.00 0.00 C ATOM 833 CD PRO A 54 -1.160 -8.234 -5.125 1.00 0.00 C ATOM 0 HA PRO A 54 0.162 -11.177 -4.849 1.00 0.00 H new ATOM 0 HB2 PRO A 54 0.344 -9.938 -7.462 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -0.956 -10.951 -6.867 1.00 0.00 H new ATOM 0 HG2 PRO A 54 -1.016 -8.063 -7.295 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -2.334 -9.084 -6.756 1.00 0.00 H new ATOM 0 HD2 PRO A 54 -0.862 -7.186 -5.149 1.00 0.00 H new ATOM 0 HD3 PRO A 54 -2.106 -8.284 -4.586 1.00 0.00 H new ATOM 841 N VAL A 55 2.429 -10.503 -6.554 1.00 0.00 N ATOM 842 CA VAL A 55 3.912 -10.408 -6.758 1.00 0.00 C ATOM 843 C VAL A 55 4.219 -9.290 -7.762 1.00 0.00 C ATOM 844 O VAL A 55 5.198 -8.580 -7.637 1.00 0.00 O ATOM 845 CB VAL A 55 4.428 -11.735 -7.313 1.00 0.00 C ATOM 846 CG1 VAL A 55 5.954 -11.686 -7.417 1.00 0.00 C ATOM 847 CG2 VAL A 55 4.020 -12.872 -6.375 1.00 0.00 C ATOM 0 H VAL A 55 1.912 -10.909 -7.334 1.00 0.00 H new ATOM 0 HA VAL A 55 4.398 -10.189 -5.807 1.00 0.00 H new ATOM 0 HB VAL A 55 4.001 -11.906 -8.301 1.00 0.00 H new ATOM 0 HG11 VAL A 55 6.322 -12.632 -7.813 1.00 0.00 H new ATOM 0 HG12 VAL A 55 6.247 -10.875 -8.084 1.00 0.00 H new ATOM 0 HG13 VAL A 55 6.381 -11.515 -6.429 1.00 0.00 H new ATOM 0 HG21 VAL A 55 4.388 -13.819 -6.770 1.00 0.00 H new ATOM 0 HG22 VAL A 55 4.448 -12.700 -5.387 1.00 0.00 H new ATOM 0 HG23 VAL A 55 2.933 -12.908 -6.298 1.00 0.00 H new ATOM 857 N GLU A 56 3.396 -9.140 -8.764 1.00 0.00 N ATOM 858 CA GLU A 56 3.639 -8.084 -9.791 1.00 0.00 C ATOM 859 C GLU A 56 3.560 -6.680 -9.173 1.00 0.00 C ATOM 860 O GLU A 56 4.200 -5.759 -9.641 1.00 0.00 O ATOM 861 CB GLU A 56 2.590 -8.206 -10.897 1.00 0.00 C ATOM 862 CG GLU A 56 2.601 -9.629 -11.457 1.00 0.00 C ATOM 863 CD GLU A 56 1.565 -9.745 -12.576 1.00 0.00 C ATOM 864 OE1 GLU A 56 1.466 -8.820 -13.365 1.00 0.00 O ATOM 865 OE2 GLU A 56 0.887 -10.759 -12.627 1.00 0.00 O ATOM 0 H GLU A 56 2.561 -9.706 -8.917 1.00 0.00 H new ATOM 0 HA GLU A 56 4.640 -8.225 -10.199 1.00 0.00 H new ATOM 0 HB2 GLU A 56 1.602 -7.966 -10.504 1.00 0.00 H new ATOM 0 HB3 GLU A 56 2.799 -7.490 -11.692 1.00 0.00 H new ATOM 0 HG2 GLU A 56 3.592 -9.873 -11.838 1.00 0.00 H new ATOM 0 HG3 GLU A 56 2.378 -10.344 -10.665 1.00 0.00 H new ATOM 872 N ALA A 57 2.772 -6.491 -8.148 1.00 0.00 N ATOM 873 CA ALA A 57 2.662 -5.127 -7.552 1.00 0.00 C ATOM 874 C ALA A 57 3.880 -4.826 -6.674 1.00 0.00 C ATOM 875 O ALA A 57 4.408 -3.734 -6.696 1.00 0.00 O ATOM 876 CB ALA A 57 1.388 -5.035 -6.712 1.00 0.00 C ATOM 0 H ALA A 57 2.206 -7.213 -7.702 1.00 0.00 H new ATOM 0 HA ALA A 57 2.622 -4.395 -8.358 1.00 0.00 H new ATOM 0 HB1 ALA A 57 1.310 -4.038 -6.278 1.00 0.00 H new ATOM 0 HB2 ALA A 57 0.521 -5.224 -7.344 1.00 0.00 H new ATOM 0 HB3 ALA A 57 1.424 -5.777 -5.914 1.00 0.00 H new ATOM 882 N LYS A 58 4.333 -5.773 -5.902 1.00 0.00 N ATOM 883 CA LYS A 58 5.516 -5.507 -5.036 1.00 0.00 C ATOM 884 C LYS A 58 6.691 -5.062 -5.903 1.00 0.00 C ATOM 885 O LYS A 58 7.247 -4.000 -5.709 1.00 0.00 O ATOM 886 CB LYS A 58 5.896 -6.774 -4.271 1.00 0.00 C ATOM 887 CG LYS A 58 4.643 -7.366 -3.595 1.00 0.00 C ATOM 888 CD LYS A 58 5.019 -8.096 -2.295 1.00 0.00 C ATOM 889 CE LYS A 58 5.573 -7.102 -1.250 1.00 0.00 C ATOM 890 NZ LYS A 58 5.081 -5.723 -1.534 1.00 0.00 N ATOM 0 H LYS A 58 3.940 -6.712 -5.832 1.00 0.00 H new ATOM 0 HA LYS A 58 5.269 -4.720 -4.323 1.00 0.00 H new ATOM 0 HB2 LYS A 58 6.334 -7.504 -4.952 1.00 0.00 H new ATOM 0 HB3 LYS A 58 6.652 -6.545 -3.520 1.00 0.00 H new ATOM 0 HG2 LYS A 58 3.931 -6.570 -3.378 1.00 0.00 H new ATOM 0 HG3 LYS A 58 4.149 -8.058 -4.277 1.00 0.00 H new ATOM 0 HD2 LYS A 58 4.143 -8.605 -1.892 1.00 0.00 H new ATOM 0 HD3 LYS A 58 5.764 -8.863 -2.505 1.00 0.00 H new ATOM 0 HE2 LYS A 58 5.265 -7.406 -0.250 1.00 0.00 H new ATOM 0 HE3 LYS A 58 6.663 -7.117 -1.266 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 5.362 -5.088 -0.760 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 5.493 -5.384 -2.427 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 4.044 -5.734 -1.613 1.00 0.00 H new ATOM 904 N ALA A 59 7.072 -5.862 -6.862 1.00 0.00 N ATOM 905 CA ALA A 59 8.212 -5.480 -7.743 1.00 0.00 C ATOM 906 C ALA A 59 8.028 -4.036 -8.209 1.00 0.00 C ATOM 907 O ALA A 59 8.930 -3.227 -8.129 1.00 0.00 O ATOM 908 CB ALA A 59 8.253 -6.409 -8.958 1.00 0.00 C ATOM 0 H ALA A 59 6.643 -6.763 -7.073 1.00 0.00 H new ATOM 0 HA ALA A 59 9.147 -5.569 -7.190 1.00 0.00 H new ATOM 0 HB1 ALA A 59 9.087 -6.129 -9.602 1.00 0.00 H new ATOM 0 HB2 ALA A 59 8.382 -7.439 -8.625 1.00 0.00 H new ATOM 0 HB3 ALA A 59 7.320 -6.322 -9.514 1.00 0.00 H new ATOM 914 N ALA A 60 6.861 -3.705 -8.690 1.00 0.00 N ATOM 915 CA ALA A 60 6.621 -2.310 -9.152 1.00 0.00 C ATOM 916 C ALA A 60 6.663 -1.363 -7.950 1.00 0.00 C ATOM 917 O ALA A 60 7.081 -0.228 -8.057 1.00 0.00 O ATOM 918 CB ALA A 60 5.249 -2.223 -9.824 1.00 0.00 C ATOM 0 H ALA A 60 6.067 -4.338 -8.783 1.00 0.00 H new ATOM 0 HA ALA A 60 7.393 -2.025 -9.867 1.00 0.00 H new ATOM 0 HB1 ALA A 60 5.074 -1.202 -10.162 1.00 0.00 H new ATOM 0 HB2 ALA A 60 5.219 -2.898 -10.679 1.00 0.00 H new ATOM 0 HB3 ALA A 60 4.476 -2.507 -9.110 1.00 0.00 H new ATOM 924 N LEU A 61 6.233 -1.823 -6.808 1.00 0.00 N ATOM 925 CA LEU A 61 6.247 -0.952 -5.599 1.00 0.00 C ATOM 926 C LEU A 61 7.696 -0.609 -5.239 1.00 0.00 C ATOM 927 O LEU A 61 7.987 0.468 -4.762 1.00 0.00 O ATOM 928 CB LEU A 61 5.576 -1.686 -4.430 1.00 0.00 C ATOM 929 CG LEU A 61 5.506 -0.774 -3.193 1.00 0.00 C ATOM 930 CD1 LEU A 61 4.592 0.434 -3.469 1.00 0.00 C ATOM 931 CD2 LEU A 61 4.949 -1.582 -2.015 1.00 0.00 C ATOM 0 H LEU A 61 5.872 -2.765 -6.659 1.00 0.00 H new ATOM 0 HA LEU A 61 5.699 -0.032 -5.802 1.00 0.00 H new ATOM 0 HB2 LEU A 61 4.572 -1.998 -4.717 1.00 0.00 H new ATOM 0 HB3 LEU A 61 6.135 -2.591 -4.191 1.00 0.00 H new ATOM 0 HG LEU A 61 6.505 -0.407 -2.957 1.00 0.00 H new ATOM 0 HD11 LEU A 61 4.553 1.070 -2.585 1.00 0.00 H new ATOM 0 HD12 LEU A 61 4.987 1.005 -4.309 1.00 0.00 H new ATOM 0 HD13 LEU A 61 3.588 0.083 -3.709 1.00 0.00 H new ATOM 0 HD21 LEU A 61 4.894 -0.946 -1.131 1.00 0.00 H new ATOM 0 HD22 LEU A 61 3.952 -1.946 -2.263 1.00 0.00 H new ATOM 0 HD23 LEU A 61 5.604 -2.429 -1.813 1.00 0.00 H new