USER MOD reduce.3.24.130724 H: found=0, std=0, add=488, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 486 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 44 ASN :FLIP amide:sc= -1.65 F(o=-16,f=-10) USER MOD Set 1.2: A 54 GLN : amide:sc= -8.29! C(o=-10!,f=-16!) USER MOD Set 1.3: A 58 MET CE :methyl 180:sc= -0.124 (180deg=0) USER MOD Set 2.1: A 19 ASN : amide:sc= 0.591 K(o=-2.3,f=-6.4!) USER MOD Set 2.2: A 20 GLN :FLIP amide:sc= -2.93! F(o=-3.2,f=-2.3!) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 24:sc= 0.185 USER MOD Single : A 6 SER OG : rot -42:sc= 1.25 USER MOD Single : A 12 GLN : amide:sc= -0.438 X(o=-0.44,f=-0.031) USER MOD Single : A 22 MET CE :methyl 177:sc= -9.76! (180deg=-10.1!) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 MET CE :methyl -142:sc= -0.94 (180deg=-5.1!) USER MOD Single : A 31 ASN : amide:sc= -0.284 K(o=-0.28,f=-2.4!) USER MOD Single : A 32 MET CE :methyl 159:sc= -0.678 (180deg=-1.25) USER MOD Single : A 34 TYR OH : rot 180:sc= -0.14 USER MOD Single : A 39 CYS SG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 51 THR OG1 : rot 86:sc= -0.822 USER MOD Single : A 57 GLN : amide:sc= -0.299 K(o=-0.3,f=-1.9!) USER MOD Single : A 59 ASN : amide:sc= -0.178 X(o=-0.18,f=0) USER MOD Single : A 62 SER OG : rot 180:sc= 0 USER MOD Single : A 65 SER OG : rot 107:sc= 0.063 USER MOD Single : A 66 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.226 -8.032 -24.337 1.00 0.00 N ATOM 2 CA GLY A 1 -8.145 -6.847 -23.500 1.00 0.00 C ATOM 3 C GLY A 1 -7.349 -5.739 -24.192 1.00 0.00 C ATOM 4 O GLY A 1 -6.166 -5.552 -23.910 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.771 -8.768 -23.845 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.698 -7.793 -25.233 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.267 -8.384 -24.534 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -9.149 -6.490 -23.272 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.673 -7.100 -22.551 1.00 0.00 H new ATOM 8 N SER A 2 -8.028 -5.035 -25.085 1.00 0.00 N ATOM 9 CA SER A 2 -7.399 -3.951 -25.819 1.00 0.00 C ATOM 10 C SER A 2 -8.071 -2.622 -25.470 1.00 0.00 C ATOM 11 O SER A 2 -9.279 -2.469 -25.642 1.00 0.00 O ATOM 12 CB SER A 2 -7.463 -4.198 -27.328 1.00 0.00 C ATOM 13 OG SER A 2 -6.382 -5.006 -27.784 1.00 0.00 O ATOM 0 H SER A 2 -9.008 -5.194 -25.317 1.00 0.00 H new ATOM 0 HA SER A 2 -6.349 -3.906 -25.529 1.00 0.00 H new ATOM 0 HB2 SER A 2 -8.407 -4.683 -27.576 1.00 0.00 H new ATOM 0 HB3 SER A 2 -7.448 -3.243 -27.852 1.00 0.00 H new ATOM 0 HG SER A 2 -6.460 -5.142 -28.751 1.00 0.00 H new ATOM 19 N SER A 3 -7.259 -1.694 -24.985 1.00 0.00 N ATOM 20 CA SER A 3 -7.760 -0.383 -24.609 1.00 0.00 C ATOM 21 C SER A 3 -6.819 0.706 -25.131 1.00 0.00 C ATOM 22 O SER A 3 -5.867 1.086 -24.451 1.00 0.00 O ATOM 23 CB SER A 3 -7.916 -0.267 -23.092 1.00 0.00 C ATOM 24 OG SER A 3 -9.233 -0.604 -22.664 1.00 0.00 O ATOM 0 H SER A 3 -6.257 -1.824 -24.844 1.00 0.00 H new ATOM 0 HA SER A 3 -8.744 -0.251 -25.059 1.00 0.00 H new ATOM 0 HB2 SER A 3 -7.196 -0.923 -22.602 1.00 0.00 H new ATOM 0 HB3 SER A 3 -7.683 0.751 -22.780 1.00 0.00 H new ATOM 0 HG SER A 3 -9.292 -0.519 -21.689 1.00 0.00 H new ATOM 30 N GLY A 4 -7.119 1.177 -26.332 1.00 0.00 N ATOM 31 CA GLY A 4 -6.313 2.214 -26.952 1.00 0.00 C ATOM 32 C GLY A 4 -6.663 3.592 -26.387 1.00 0.00 C ATOM 33 O GLY A 4 -7.354 4.376 -27.036 1.00 0.00 O ATOM 0 H GLY A 4 -7.910 0.859 -26.893 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -5.256 2.006 -26.785 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -6.473 2.208 -28.030 1.00 0.00 H new ATOM 37 N SER A 5 -6.169 3.845 -25.184 1.00 0.00 N ATOM 38 CA SER A 5 -6.421 5.115 -24.524 1.00 0.00 C ATOM 39 C SER A 5 -5.250 5.468 -23.604 1.00 0.00 C ATOM 40 O SER A 5 -4.613 6.506 -23.774 1.00 0.00 O ATOM 41 CB SER A 5 -7.727 5.073 -23.728 1.00 0.00 C ATOM 42 OG SER A 5 -8.861 5.341 -24.549 1.00 0.00 O ATOM 0 H SER A 5 -5.596 3.193 -24.649 1.00 0.00 H new ATOM 0 HA SER A 5 -6.519 5.885 -25.290 1.00 0.00 H new ATOM 0 HB2 SER A 5 -7.838 4.092 -23.265 1.00 0.00 H new ATOM 0 HB3 SER A 5 -7.683 5.804 -22.920 1.00 0.00 H new ATOM 0 HG SER A 5 -8.648 5.125 -25.481 1.00 0.00 H new ATOM 48 N SER A 6 -5.003 4.584 -22.648 1.00 0.00 N ATOM 49 CA SER A 6 -3.921 4.788 -21.701 1.00 0.00 C ATOM 50 C SER A 6 -4.074 6.148 -21.016 1.00 0.00 C ATOM 51 O SER A 6 -4.891 6.968 -21.433 1.00 0.00 O ATOM 52 CB SER A 6 -2.559 4.693 -22.392 1.00 0.00 C ATOM 53 OG SER A 6 -2.177 5.928 -22.992 1.00 0.00 O ATOM 0 H SER A 6 -5.534 3.724 -22.509 1.00 0.00 H new ATOM 0 HA SER A 6 -3.973 4.001 -20.949 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.804 4.394 -21.665 1.00 0.00 H new ATOM 0 HB3 SER A 6 -2.593 3.915 -23.154 1.00 0.00 H new ATOM 0 HG SER A 6 -2.953 6.330 -23.436 1.00 0.00 H new ATOM 59 N GLY A 7 -3.277 6.345 -19.977 1.00 0.00 N ATOM 60 CA GLY A 7 -3.314 7.591 -19.231 1.00 0.00 C ATOM 61 C GLY A 7 -3.551 7.332 -17.742 1.00 0.00 C ATOM 62 O GLY A 7 -4.666 7.013 -17.333 1.00 0.00 O ATOM 0 H GLY A 7 -2.601 5.662 -19.634 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -2.375 8.127 -19.365 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -4.105 8.230 -19.623 1.00 0.00 H new ATOM 66 N ARG A 8 -2.482 7.478 -16.972 1.00 0.00 N ATOM 67 CA ARG A 8 -2.560 7.263 -15.537 1.00 0.00 C ATOM 68 C ARG A 8 -1.207 7.554 -14.883 1.00 0.00 C ATOM 69 O ARG A 8 -0.161 7.354 -15.498 1.00 0.00 O ATOM 70 CB ARG A 8 -2.975 5.826 -15.216 1.00 0.00 C ATOM 71 CG ARG A 8 -1.985 4.824 -15.813 1.00 0.00 C ATOM 72 CD ARG A 8 -2.667 3.935 -16.856 1.00 0.00 C ATOM 73 NE ARG A 8 -1.648 3.207 -17.645 1.00 0.00 N ATOM 74 CZ ARG A 8 -1.916 2.154 -18.429 1.00 0.00 C ATOM 75 NH1 ARG A 8 -3.172 1.699 -18.533 1.00 0.00 N ATOM 76 NH2 ARG A 8 -0.928 1.556 -19.108 1.00 0.00 N ATOM 0 H ARG A 8 -1.558 7.742 -17.315 1.00 0.00 H new ATOM 0 HA ARG A 8 -3.314 7.943 -15.141 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -3.027 5.691 -14.136 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -3.973 5.635 -15.610 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -1.154 5.358 -16.273 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -1.566 4.205 -15.020 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -3.332 3.226 -16.363 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -3.284 4.544 -17.517 1.00 0.00 H new ATOM 0 HE ARG A 8 -0.681 3.527 -17.588 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -3.924 2.154 -18.015 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -3.376 0.897 -19.130 1.00 0.00 H new ATOM 0 HH21 ARG A 8 0.028 1.902 -19.028 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -1.132 0.754 -19.705 1.00 0.00 H new ATOM 90 N PRO A 9 -1.274 8.034 -13.612 1.00 0.00 N ATOM 91 CA PRO A 9 -0.068 8.354 -12.868 1.00 0.00 C ATOM 92 C PRO A 9 0.634 7.082 -12.388 1.00 0.00 C ATOM 93 O PRO A 9 0.007 6.031 -12.266 1.00 0.00 O ATOM 94 CB PRO A 9 -0.534 9.242 -11.726 1.00 0.00 C ATOM 95 CG PRO A 9 -2.030 9.009 -11.600 1.00 0.00 C ATOM 96 CD PRO A 9 -2.496 8.283 -12.852 1.00 0.00 C ATOM 0 HA PRO A 9 0.677 8.868 -13.476 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -0.020 8.988 -10.799 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -0.318 10.290 -11.933 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.251 8.418 -10.711 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -2.556 9.957 -11.491 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -3.005 7.352 -12.604 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -3.201 8.889 -13.422 1.00 0.00 H new ATOM 104 N ALA A 10 1.926 7.219 -12.129 1.00 0.00 N ATOM 105 CA ALA A 10 2.720 6.094 -11.665 1.00 0.00 C ATOM 106 C ALA A 10 2.771 6.107 -10.136 1.00 0.00 C ATOM 107 O ALA A 10 2.350 5.150 -9.489 1.00 0.00 O ATOM 108 CB ALA A 10 4.113 6.158 -12.295 1.00 0.00 C ATOM 0 H ALA A 10 2.443 8.092 -12.232 1.00 0.00 H new ATOM 0 HA ALA A 10 2.266 5.152 -11.972 1.00 0.00 H new ATOM 0 HB1 ALA A 10 4.709 5.314 -11.947 1.00 0.00 H new ATOM 0 HB2 ALA A 10 4.024 6.116 -13.381 1.00 0.00 H new ATOM 0 HB3 ALA A 10 4.600 7.089 -12.007 1.00 0.00 H new ATOM 114 N ARG A 11 3.291 7.203 -9.602 1.00 0.00 N ATOM 115 CA ARG A 11 3.402 7.354 -8.162 1.00 0.00 C ATOM 116 C ARG A 11 2.012 7.400 -7.524 1.00 0.00 C ATOM 117 O ARG A 11 1.043 7.802 -8.167 1.00 0.00 O ATOM 118 CB ARG A 11 4.165 8.629 -7.798 1.00 0.00 C ATOM 119 CG ARG A 11 3.532 9.854 -8.462 1.00 0.00 C ATOM 120 CD ARG A 11 3.683 11.095 -7.579 1.00 0.00 C ATOM 121 NE ARG A 11 4.733 11.981 -8.127 1.00 0.00 N ATOM 122 CZ ARG A 11 4.926 13.248 -7.736 1.00 0.00 C ATOM 123 NH1 ARG A 11 4.141 13.785 -6.792 1.00 0.00 N ATOM 124 NH2 ARG A 11 5.905 13.978 -8.288 1.00 0.00 N ATOM 0 H ARG A 11 3.640 7.995 -10.142 1.00 0.00 H new ATOM 0 HA ARG A 11 3.952 6.494 -7.781 1.00 0.00 H new ATOM 0 HB2 ARG A 11 4.169 8.759 -6.716 1.00 0.00 H new ATOM 0 HB3 ARG A 11 5.205 8.537 -8.112 1.00 0.00 H new ATOM 0 HG2 ARG A 11 4.002 10.032 -9.429 1.00 0.00 H new ATOM 0 HG3 ARG A 11 2.475 9.664 -8.651 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.735 11.631 -7.525 1.00 0.00 H new ATOM 0 HD3 ARG A 11 3.940 10.799 -6.562 1.00 0.00 H new ATOM 0 HE ARG A 11 5.349 11.604 -8.848 1.00 0.00 H new ATOM 0 HH11 ARG A 11 3.396 13.229 -6.371 1.00 0.00 H new ATOM 0 HH12 ARG A 11 4.288 14.749 -6.494 1.00 0.00 H new ATOM 0 HH21 ARG A 11 6.503 13.569 -9.006 1.00 0.00 H new ATOM 0 HH22 ARG A 11 6.052 14.942 -7.990 1.00 0.00 H new ATOM 138 N GLN A 12 1.958 6.983 -6.267 1.00 0.00 N ATOM 139 CA GLN A 12 0.703 6.972 -5.536 1.00 0.00 C ATOM 140 C GLN A 12 0.709 8.054 -4.454 1.00 0.00 C ATOM 141 O GLN A 12 1.744 8.324 -3.848 1.00 0.00 O ATOM 142 CB GLN A 12 0.433 5.593 -4.930 1.00 0.00 C ATOM 143 CG GLN A 12 1.515 5.220 -3.913 1.00 0.00 C ATOM 144 CD GLN A 12 0.901 4.932 -2.541 1.00 0.00 C ATOM 145 OE1 GLN A 12 0.497 3.823 -2.233 1.00 0.00 O ATOM 146 NE2 GLN A 12 0.855 5.991 -1.737 1.00 0.00 N ATOM 0 H GLN A 12 2.763 6.650 -5.737 1.00 0.00 H new ATOM 0 HA GLN A 12 -0.104 7.190 -6.236 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -0.543 5.589 -4.446 1.00 0.00 H new ATOM 0 HB3 GLN A 12 0.399 4.844 -5.721 1.00 0.00 H new ATOM 0 HG2 GLN A 12 2.061 4.344 -4.262 1.00 0.00 H new ATOM 0 HG3 GLN A 12 2.236 6.033 -3.829 1.00 0.00 H new ATOM 0 HE21 GLN A 12 1.211 6.891 -2.058 1.00 0.00 H new ATOM 0 HE22 GLN A 12 0.464 5.903 -0.799 1.00 0.00 H new ATOM 155 N VAL A 13 -0.459 8.644 -4.246 1.00 0.00 N ATOM 156 CA VAL A 13 -0.601 9.691 -3.248 1.00 0.00 C ATOM 157 C VAL A 13 -0.257 9.125 -1.869 1.00 0.00 C ATOM 158 O VAL A 13 -0.836 8.128 -1.441 1.00 0.00 O ATOM 159 CB VAL A 13 -2.007 10.290 -3.315 1.00 0.00 C ATOM 160 CG1 VAL A 13 -2.297 10.857 -4.706 1.00 0.00 C ATOM 161 CG2 VAL A 13 -3.062 9.257 -2.913 1.00 0.00 C ATOM 0 H VAL A 13 -1.316 8.417 -4.751 1.00 0.00 H new ATOM 0 HA VAL A 13 0.095 10.506 -3.447 1.00 0.00 H new ATOM 0 HB VAL A 13 -2.054 11.113 -2.602 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -3.303 11.276 -4.726 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -1.574 11.638 -4.938 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -2.221 10.061 -5.446 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -4.053 9.708 -2.969 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -3.013 8.404 -3.590 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.873 8.922 -1.893 1.00 0.00 H new ATOM 171 N ARG A 14 0.685 9.786 -1.212 1.00 0.00 N ATOM 172 CA ARG A 14 1.114 9.361 0.110 1.00 0.00 C ATOM 173 C ARG A 14 1.066 10.538 1.087 1.00 0.00 C ATOM 174 O ARG A 14 2.032 11.289 1.207 1.00 0.00 O ATOM 175 CB ARG A 14 2.535 8.796 0.073 1.00 0.00 C ATOM 176 CG ARG A 14 2.828 7.967 1.325 1.00 0.00 C ATOM 177 CD ARG A 14 4.248 7.397 1.286 1.00 0.00 C ATOM 178 NE ARG A 14 4.961 7.730 2.539 1.00 0.00 N ATOM 179 CZ ARG A 14 6.129 7.186 2.905 1.00 0.00 C ATOM 180 NH1 ARG A 14 6.723 6.279 2.117 1.00 0.00 N ATOM 181 NH2 ARG A 14 6.704 7.548 4.060 1.00 0.00 N ATOM 0 H ARG A 14 1.163 10.613 -1.570 1.00 0.00 H new ATOM 0 HA ARG A 14 0.433 8.578 0.444 1.00 0.00 H new ATOM 0 HB2 ARG A 14 2.661 8.177 -0.815 1.00 0.00 H new ATOM 0 HB3 ARG A 14 3.253 9.613 -0.003 1.00 0.00 H new ATOM 0 HG2 ARG A 14 2.706 8.587 2.213 1.00 0.00 H new ATOM 0 HG3 ARG A 14 2.108 7.153 1.403 1.00 0.00 H new ATOM 0 HD2 ARG A 14 4.211 6.316 1.155 1.00 0.00 H new ATOM 0 HD3 ARG A 14 4.789 7.803 0.431 1.00 0.00 H new ATOM 0 HE ARG A 14 4.537 8.416 3.163 1.00 0.00 H new ATOM 0 HH11 ARG A 14 6.286 6.003 1.238 1.00 0.00 H new ATOM 0 HH12 ARG A 14 7.612 5.865 2.396 1.00 0.00 H new ATOM 0 HH21 ARG A 14 6.252 8.238 4.660 1.00 0.00 H new ATOM 0 HH22 ARG A 14 7.593 7.134 4.339 1.00 0.00 H new ATOM 195 N ARG A 15 -0.069 10.661 1.759 1.00 0.00 N ATOM 196 CA ARG A 15 -0.256 11.733 2.722 1.00 0.00 C ATOM 197 C ARG A 15 -1.479 11.453 3.598 1.00 0.00 C ATOM 198 O ARG A 15 -2.253 10.540 3.315 1.00 0.00 O ATOM 199 CB ARG A 15 -0.439 13.079 2.018 1.00 0.00 C ATOM 200 CG ARG A 15 0.322 14.188 2.748 1.00 0.00 C ATOM 201 CD ARG A 15 0.646 15.345 1.802 1.00 0.00 C ATOM 202 NE ARG A 15 1.693 16.206 2.395 1.00 0.00 N ATOM 203 CZ ARG A 15 2.288 17.218 1.750 1.00 0.00 C ATOM 204 NH1 ARG A 15 1.944 17.502 0.486 1.00 0.00 N ATOM 205 NH2 ARG A 15 3.228 17.947 2.367 1.00 0.00 N ATOM 0 H ARG A 15 -0.869 10.036 1.656 1.00 0.00 H new ATOM 0 HA ARG A 15 0.638 11.779 3.344 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -0.085 13.007 0.990 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -1.499 13.329 1.974 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -0.274 14.553 3.584 1.00 0.00 H new ATOM 0 HG3 ARG A 15 1.245 13.786 3.166 1.00 0.00 H new ATOM 0 HD2 ARG A 15 0.984 14.956 0.841 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -0.253 15.931 1.610 1.00 0.00 H new ATOM 0 HE ARG A 15 1.980 16.017 3.355 1.00 0.00 H new ATOM 0 HH11 ARG A 15 1.229 16.947 0.015 1.00 0.00 H new ATOM 0 HH12 ARG A 15 2.397 18.273 -0.005 1.00 0.00 H new ATOM 0 HH21 ARG A 15 3.491 17.731 3.329 1.00 0.00 H new ATOM 0 HH22 ARG A 15 3.681 18.717 1.875 1.00 0.00 H new ATOM 219 N LEU A 16 -1.614 12.254 4.644 1.00 0.00 N ATOM 220 CA LEU A 16 -2.729 12.104 5.564 1.00 0.00 C ATOM 221 C LEU A 16 -2.766 10.665 6.082 1.00 0.00 C ATOM 222 O LEU A 16 -2.018 9.811 5.609 1.00 0.00 O ATOM 223 CB LEU A 16 -4.033 12.553 4.902 1.00 0.00 C ATOM 224 CG LEU A 16 -4.898 13.520 5.712 1.00 0.00 C ATOM 225 CD1 LEU A 16 -4.969 14.890 5.035 1.00 0.00 C ATOM 226 CD2 LEU A 16 -6.288 12.933 5.965 1.00 0.00 C ATOM 0 H LEU A 16 -0.969 13.010 4.875 1.00 0.00 H new ATOM 0 HA LEU A 16 -2.599 12.752 6.431 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -3.790 13.025 3.950 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -4.627 11.667 4.677 1.00 0.00 H new ATOM 0 HG LEU A 16 -4.428 13.665 6.685 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.590 15.559 5.631 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -3.965 15.306 4.950 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -5.402 14.782 4.041 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -6.882 13.641 6.543 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -6.780 12.739 5.012 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -6.193 12.000 6.521 1.00 0.00 H new ATOM 238 N GLU A 17 -3.644 10.441 7.049 1.00 0.00 N ATOM 239 CA GLU A 17 -3.789 9.120 7.637 1.00 0.00 C ATOM 240 C GLU A 17 -4.021 8.075 6.544 1.00 0.00 C ATOM 241 O GLU A 17 -4.617 8.374 5.510 1.00 0.00 O ATOM 242 CB GLU A 17 -4.921 9.099 8.666 1.00 0.00 C ATOM 243 CG GLU A 17 -4.405 9.473 10.057 1.00 0.00 C ATOM 244 CD GLU A 17 -5.555 9.563 11.062 1.00 0.00 C ATOM 245 OE1 GLU A 17 -6.474 10.370 10.802 1.00 0.00 O ATOM 246 OE2 GLU A 17 -5.489 8.823 12.067 1.00 0.00 O ATOM 0 H GLU A 17 -4.262 11.152 7.440 1.00 0.00 H new ATOM 0 HA GLU A 17 -2.864 8.872 8.158 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -5.704 9.796 8.365 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -5.372 8.107 8.696 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -3.681 8.730 10.392 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -3.882 10.428 10.010 1.00 0.00 H new ATOM 253 N PHE A 18 -3.538 6.870 6.810 1.00 0.00 N ATOM 254 CA PHE A 18 -3.686 5.779 5.862 1.00 0.00 C ATOM 255 C PHE A 18 -4.540 4.654 6.449 1.00 0.00 C ATOM 256 O PHE A 18 -4.136 3.492 6.439 1.00 0.00 O ATOM 257 CB PHE A 18 -2.282 5.241 5.576 1.00 0.00 C ATOM 258 CG PHE A 18 -1.573 4.669 6.806 1.00 0.00 C ATOM 259 CD1 PHE A 18 -0.998 5.507 7.710 1.00 0.00 C ATOM 260 CD2 PHE A 18 -1.518 3.323 6.994 1.00 0.00 C ATOM 261 CE1 PHE A 18 -0.340 4.976 8.851 1.00 0.00 C ATOM 262 CE2 PHE A 18 -0.860 2.793 8.135 1.00 0.00 C ATOM 263 CZ PHE A 18 -0.285 3.630 9.039 1.00 0.00 C ATOM 0 H PHE A 18 -3.044 6.625 7.668 1.00 0.00 H new ATOM 0 HA PHE A 18 -4.177 6.137 4.957 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -2.350 4.464 4.814 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -1.674 6.044 5.159 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -1.042 6.576 7.560 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -1.975 2.658 6.276 1.00 0.00 H new ATOM 0 HE1 PHE A 18 0.117 5.641 9.569 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -0.816 1.724 8.285 1.00 0.00 H new ATOM 0 HZ PHE A 18 0.216 3.226 9.907 1.00 0.00 H new ATOM 273 N ASN A 19 -5.706 5.038 6.948 1.00 0.00 N ATOM 274 CA ASN A 19 -6.621 4.076 7.539 1.00 0.00 C ATOM 275 C ASN A 19 -7.456 3.427 6.433 1.00 0.00 C ATOM 276 O ASN A 19 -7.723 2.228 6.476 1.00 0.00 O ATOM 277 CB ASN A 19 -7.580 4.758 8.518 1.00 0.00 C ATOM 278 CG ASN A 19 -8.171 6.030 7.909 1.00 0.00 C ATOM 279 OD1 ASN A 19 -7.470 6.961 7.547 1.00 0.00 O ATOM 280 ND2 ASN A 19 -9.498 6.020 7.817 1.00 0.00 N ATOM 0 H ASN A 19 -6.038 6.002 6.955 1.00 0.00 H new ATOM 0 HA ASN A 19 -6.030 3.332 8.073 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -8.383 4.071 8.784 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -7.052 5.003 9.439 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -9.988 6.824 7.425 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -10.025 5.208 8.139 1.00 0.00 H new ATOM 287 N GLN A 20 -7.845 4.249 5.470 1.00 0.00 N ATOM 288 CA GLN A 20 -8.644 3.771 4.355 1.00 0.00 C ATOM 289 C GLN A 20 -7.957 2.580 3.682 1.00 0.00 C ATOM 290 O GLN A 20 -8.621 1.639 3.251 1.00 0.00 O ATOM 291 CB GLN A 20 -8.908 4.892 3.348 1.00 0.00 C ATOM 292 CG GLN A 20 -9.566 6.095 4.027 1.00 0.00 C ATOM 293 CD GLN A 20 -10.852 5.682 4.746 1.00 0.00 C ATOM 294 OE1 GLN A 20 -11.276 6.565 5.646 1.00 0.00 O flip ATOM 295 NE2 GLN A 20 -11.422 4.632 4.500 1.00 0.00 N flip ATOM 0 H GLN A 20 -7.622 5.244 5.439 1.00 0.00 H new ATOM 0 HA GLN A 20 -9.608 3.440 4.740 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -7.970 5.199 2.886 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -9.552 4.524 2.549 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -8.872 6.539 4.741 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -9.790 6.860 3.283 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -11.043 3.998 3.796 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -12.278 4.388 4.998 1.00 0.00 H new ATOM 304 N ALA A 21 -6.636 2.661 3.614 1.00 0.00 N ATOM 305 CA ALA A 21 -5.852 1.602 3.001 1.00 0.00 C ATOM 306 C ALA A 21 -6.073 0.299 3.772 1.00 0.00 C ATOM 307 O ALA A 21 -6.340 -0.742 3.174 1.00 0.00 O ATOM 308 CB ALA A 21 -4.379 2.014 2.962 1.00 0.00 C ATOM 0 H ALA A 21 -6.089 3.443 3.973 1.00 0.00 H new ATOM 0 HA ALA A 21 -6.171 1.435 1.972 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.791 1.220 2.502 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -4.272 2.929 2.379 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.023 2.188 3.977 1.00 0.00 H new ATOM 314 N MET A 22 -5.952 0.399 5.087 1.00 0.00 N ATOM 315 CA MET A 22 -6.135 -0.759 5.946 1.00 0.00 C ATOM 316 C MET A 22 -7.449 -1.474 5.629 1.00 0.00 C ATOM 317 O MET A 22 -7.483 -2.699 5.521 1.00 0.00 O ATOM 318 CB MET A 22 -6.135 -0.314 7.410 1.00 0.00 C ATOM 319 CG MET A 22 -4.810 0.356 7.780 1.00 0.00 C ATOM 320 SD MET A 22 -3.452 -0.752 7.444 1.00 0.00 S ATOM 321 CE MET A 22 -3.600 -1.857 8.838 1.00 0.00 C ATOM 0 H MET A 22 -5.729 1.264 5.579 1.00 0.00 H new ATOM 0 HA MET A 22 -5.314 -1.453 5.769 1.00 0.00 H new ATOM 0 HB2 MET A 22 -6.958 0.380 7.583 1.00 0.00 H new ATOM 0 HB3 MET A 22 -6.303 -1.176 8.056 1.00 0.00 H new ATOM 0 HG2 MET A 22 -4.688 1.278 7.211 1.00 0.00 H new ATOM 0 HG3 MET A 22 -4.814 0.631 8.835 1.00 0.00 H new ATOM 0 HE1 MET A 22 -2.855 -2.648 8.756 1.00 0.00 H new ATOM 0 HE2 MET A 22 -3.438 -1.301 9.762 1.00 0.00 H new ATOM 0 HE3 MET A 22 -4.597 -2.297 8.849 1.00 0.00 H new ATOM 331 N ASP A 23 -8.500 -0.679 5.489 1.00 0.00 N ATOM 332 CA ASP A 23 -9.814 -1.221 5.187 1.00 0.00 C ATOM 333 C ASP A 23 -9.721 -2.108 3.944 1.00 0.00 C ATOM 334 O ASP A 23 -10.231 -3.227 3.935 1.00 0.00 O ATOM 335 CB ASP A 23 -10.817 -0.104 4.897 1.00 0.00 C ATOM 336 CG ASP A 23 -12.122 -0.183 5.693 1.00 0.00 C ATOM 337 OD1 ASP A 23 -12.060 0.087 6.912 1.00 0.00 O ATOM 338 OD2 ASP A 23 -13.151 -0.512 5.064 1.00 0.00 O ATOM 0 H ASP A 23 -8.468 0.337 5.579 1.00 0.00 H new ATOM 0 HA ASP A 23 -10.151 -1.792 6.052 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -10.340 0.854 5.104 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -11.056 -0.118 3.834 1.00 0.00 H new ATOM 343 N ASP A 24 -9.066 -1.575 2.923 1.00 0.00 N ATOM 344 CA ASP A 24 -8.900 -2.304 1.677 1.00 0.00 C ATOM 345 C ASP A 24 -8.255 -3.660 1.967 1.00 0.00 C ATOM 346 O ASP A 24 -8.771 -4.698 1.554 1.00 0.00 O ATOM 347 CB ASP A 24 -7.988 -1.544 0.712 1.00 0.00 C ATOM 348 CG ASP A 24 -8.512 -1.434 -0.722 1.00 0.00 C ATOM 349 OD1 ASP A 24 -9.249 -2.359 -1.129 1.00 0.00 O ATOM 350 OD2 ASP A 24 -8.164 -0.429 -1.378 1.00 0.00 O ATOM 0 H ASP A 24 -8.644 -0.647 2.933 1.00 0.00 H new ATOM 0 HA ASP A 24 -9.884 -2.426 1.224 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -7.828 -0.539 1.102 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -7.016 -2.036 0.691 1.00 0.00 H new ATOM 355 N PHE A 25 -7.136 -3.609 2.675 1.00 0.00 N ATOM 356 CA PHE A 25 -6.416 -4.821 3.025 1.00 0.00 C ATOM 357 C PHE A 25 -7.260 -5.718 3.933 1.00 0.00 C ATOM 358 O PHE A 25 -7.306 -6.932 3.742 1.00 0.00 O ATOM 359 CB PHE A 25 -5.157 -4.390 3.782 1.00 0.00 C ATOM 360 CG PHE A 25 -4.161 -3.599 2.933 1.00 0.00 C ATOM 361 CD1 PHE A 25 -3.774 -4.074 1.719 1.00 0.00 C ATOM 362 CD2 PHE A 25 -3.662 -2.420 3.392 1.00 0.00 C ATOM 363 CE1 PHE A 25 -2.849 -3.339 0.931 1.00 0.00 C ATOM 364 CE2 PHE A 25 -2.737 -1.685 2.604 1.00 0.00 C ATOM 365 CZ PHE A 25 -2.350 -2.160 1.390 1.00 0.00 C ATOM 0 H PHE A 25 -6.711 -2.747 3.016 1.00 0.00 H new ATOM 0 HA PHE A 25 -6.177 -5.385 2.123 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -5.450 -3.783 4.639 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -4.660 -5.277 4.175 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -4.170 -5.010 1.354 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -3.969 -2.043 4.356 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -2.542 -3.716 -0.033 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -2.341 -0.749 2.969 1.00 0.00 H new ATOM 0 HZ PHE A 25 -1.647 -1.601 0.791 1.00 0.00 H new ATOM 375 N LYS A 26 -7.907 -5.085 4.900 1.00 0.00 N ATOM 376 CA LYS A 26 -8.747 -5.811 5.837 1.00 0.00 C ATOM 377 C LYS A 26 -9.740 -6.678 5.060 1.00 0.00 C ATOM 378 O LYS A 26 -9.960 -7.838 5.405 1.00 0.00 O ATOM 379 CB LYS A 26 -9.412 -4.845 6.820 1.00 0.00 C ATOM 380 CG LYS A 26 -8.545 -4.647 8.065 1.00 0.00 C ATOM 381 CD LYS A 26 -8.303 -5.976 8.783 1.00 0.00 C ATOM 382 CE LYS A 26 -8.192 -5.771 10.295 1.00 0.00 C ATOM 383 NZ LYS A 26 -9.538 -5.703 10.908 1.00 0.00 N ATOM 0 H LYS A 26 -7.867 -4.078 5.055 1.00 0.00 H new ATOM 0 HA LYS A 26 -8.144 -6.484 6.446 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -9.581 -3.884 6.333 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -10.389 -5.231 7.110 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -7.590 -4.204 7.781 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -9.032 -3.947 8.744 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -9.119 -6.665 8.565 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -7.389 -6.435 8.407 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -7.625 -6.589 10.738 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -7.643 -4.853 10.504 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -9.445 -5.564 11.934 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -10.067 -4.907 10.497 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -10.049 -6.590 10.724 1.00 0.00 H new ATOM 397 N THR A 27 -10.314 -6.081 4.026 1.00 0.00 N ATOM 398 CA THR A 27 -11.279 -6.784 3.197 1.00 0.00 C ATOM 399 C THR A 27 -10.566 -7.766 2.265 1.00 0.00 C ATOM 400 O THR A 27 -11.065 -8.861 2.012 1.00 0.00 O ATOM 401 CB THR A 27 -12.114 -5.739 2.454 1.00 0.00 C ATOM 402 OG1 THR A 27 -13.402 -5.831 3.056 1.00 0.00 O ATOM 403 CG2 THR A 27 -12.358 -6.117 0.991 1.00 0.00 C ATOM 0 H THR A 27 -10.130 -5.119 3.743 1.00 0.00 H new ATOM 0 HA THR A 27 -11.953 -7.390 3.802 1.00 0.00 H new ATOM 0 HB THR A 27 -11.611 -4.773 2.500 1.00 0.00 H new ATOM 0 HG1 THR A 27 -14.007 -5.185 2.635 1.00 0.00 H new ATOM 0 HG21 THR A 27 -12.955 -5.342 0.510 1.00 0.00 H new ATOM 0 HG22 THR A 27 -11.402 -6.211 0.475 1.00 0.00 H new ATOM 0 HG23 THR A 27 -12.891 -7.067 0.945 1.00 0.00 H new ATOM 411 N MET A 28 -9.409 -7.339 1.781 1.00 0.00 N ATOM 412 CA MET A 28 -8.622 -8.167 0.883 1.00 0.00 C ATOM 413 C MET A 28 -8.128 -9.429 1.593 1.00 0.00 C ATOM 414 O MET A 28 -8.255 -10.533 1.065 1.00 0.00 O ATOM 415 CB MET A 28 -7.423 -7.367 0.369 1.00 0.00 C ATOM 416 CG MET A 28 -7.881 -6.164 -0.459 1.00 0.00 C ATOM 417 SD MET A 28 -7.474 -6.417 -2.178 1.00 0.00 S ATOM 418 CE MET A 28 -5.700 -6.568 -2.059 1.00 0.00 C ATOM 0 H MET A 28 -8.998 -6.430 1.994 1.00 0.00 H new ATOM 0 HA MET A 28 -9.254 -8.467 0.047 1.00 0.00 H new ATOM 0 HB2 MET A 28 -6.821 -7.025 1.211 1.00 0.00 H new ATOM 0 HB3 MET A 28 -6.786 -8.010 -0.238 1.00 0.00 H new ATOM 0 HG2 MET A 28 -8.956 -6.024 -0.348 1.00 0.00 H new ATOM 0 HG3 MET A 28 -7.402 -5.256 -0.093 1.00 0.00 H new ATOM 0 HE1 MET A 28 -5.235 -6.078 -2.914 1.00 0.00 H new ATOM 0 HE2 MET A 28 -5.356 -6.096 -1.139 1.00 0.00 H new ATOM 0 HE3 MET A 28 -5.424 -7.623 -2.051 1.00 0.00 H new ATOM 428 N PHE A 29 -7.574 -9.224 2.779 1.00 0.00 N ATOM 429 CA PHE A 29 -7.060 -10.331 3.566 1.00 0.00 C ATOM 430 C PHE A 29 -7.588 -10.275 5.001 1.00 0.00 C ATOM 431 O PHE A 29 -7.079 -9.515 5.824 1.00 0.00 O ATOM 432 CB PHE A 29 -5.536 -10.194 3.590 1.00 0.00 C ATOM 433 CG PHE A 29 -4.903 -10.043 2.205 1.00 0.00 C ATOM 434 CD1 PHE A 29 -4.874 -8.825 1.600 1.00 0.00 C ATOM 435 CD2 PHE A 29 -4.370 -11.127 1.580 1.00 0.00 C ATOM 436 CE1 PHE A 29 -4.286 -8.685 0.315 1.00 0.00 C ATOM 437 CE2 PHE A 29 -3.783 -10.986 0.294 1.00 0.00 C ATOM 438 CZ PHE A 29 -3.753 -9.769 -0.311 1.00 0.00 C ATOM 0 H PHE A 29 -7.470 -8.307 3.214 1.00 0.00 H new ATOM 0 HA PHE A 29 -7.376 -11.277 3.127 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -5.269 -9.329 4.197 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -5.110 -11.070 4.079 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -5.298 -7.965 2.097 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -4.393 -12.094 2.061 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -4.262 -7.718 -0.165 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -3.360 -11.846 -0.203 1.00 0.00 H new ATOM 0 HZ PHE A 29 -3.306 -9.663 -1.288 1.00 0.00 H new ATOM 448 N PRO A 30 -8.628 -11.111 5.264 1.00 0.00 N ATOM 449 CA PRO A 30 -9.230 -11.164 6.586 1.00 0.00 C ATOM 450 C PRO A 30 -8.331 -11.917 7.568 1.00 0.00 C ATOM 451 O PRO A 30 -8.208 -11.525 8.728 1.00 0.00 O ATOM 452 CB PRO A 30 -10.577 -11.836 6.377 1.00 0.00 C ATOM 453 CG PRO A 30 -10.484 -12.551 5.039 1.00 0.00 C ATOM 454 CD PRO A 30 -9.256 -12.025 4.314 1.00 0.00 C ATOM 0 HA PRO A 30 -9.357 -10.177 7.031 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -10.791 -12.540 7.182 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -11.383 -11.102 6.372 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -10.408 -13.628 5.186 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -11.382 -12.373 4.448 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -8.581 -12.835 4.039 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -9.530 -11.512 3.392 1.00 0.00 H new ATOM 462 N ASN A 31 -7.726 -12.984 7.068 1.00 0.00 N ATOM 463 CA ASN A 31 -6.842 -13.796 7.888 1.00 0.00 C ATOM 464 C ASN A 31 -5.646 -12.950 8.332 1.00 0.00 C ATOM 465 O ASN A 31 -5.111 -13.150 9.421 1.00 0.00 O ATOM 466 CB ASN A 31 -6.308 -14.994 7.101 1.00 0.00 C ATOM 467 CG ASN A 31 -7.151 -16.243 7.365 1.00 0.00 C ATOM 468 OD1 ASN A 31 -7.842 -16.357 8.364 1.00 0.00 O ATOM 469 ND2 ASN A 31 -7.057 -17.170 6.416 1.00 0.00 N ATOM 0 H ASN A 31 -7.830 -13.305 6.106 1.00 0.00 H new ATOM 0 HA ASN A 31 -7.411 -14.153 8.747 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -6.314 -14.765 6.035 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -5.272 -15.185 7.380 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -7.582 -18.040 6.499 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -6.460 -17.011 5.605 1.00 0.00 H new ATOM 476 N MET A 32 -5.263 -12.024 7.465 1.00 0.00 N ATOM 477 CA MET A 32 -4.141 -11.148 7.755 1.00 0.00 C ATOM 478 C MET A 32 -4.356 -10.398 9.071 1.00 0.00 C ATOM 479 O MET A 32 -5.466 -10.369 9.599 1.00 0.00 O ATOM 480 CB MET A 32 -3.972 -10.141 6.615 1.00 0.00 C ATOM 481 CG MET A 32 -3.090 -10.715 5.503 1.00 0.00 C ATOM 482 SD MET A 32 -1.441 -11.006 6.121 1.00 0.00 S ATOM 483 CE MET A 32 -0.771 -11.967 4.774 1.00 0.00 C ATOM 0 H MET A 32 -5.709 -11.862 6.562 1.00 0.00 H new ATOM 0 HA MET A 32 -3.243 -11.758 7.849 1.00 0.00 H new ATOM 0 HB2 MET A 32 -4.949 -9.878 6.210 1.00 0.00 H new ATOM 0 HB3 MET A 32 -3.528 -9.223 6.999 1.00 0.00 H new ATOM 0 HG2 MET A 32 -3.518 -11.646 5.132 1.00 0.00 H new ATOM 0 HG3 MET A 32 -3.055 -10.023 4.661 1.00 0.00 H new ATOM 0 HE1 MET A 32 0.318 -11.922 4.801 1.00 0.00 H new ATOM 0 HE2 MET A 32 -1.093 -13.004 4.871 1.00 0.00 H new ATOM 0 HE3 MET A 32 -1.128 -11.563 3.826 1.00 0.00 H new ATOM 493 N ASP A 33 -3.275 -9.808 9.562 1.00 0.00 N ATOM 494 CA ASP A 33 -3.332 -9.060 10.806 1.00 0.00 C ATOM 495 C ASP A 33 -2.975 -7.597 10.533 1.00 0.00 C ATOM 496 O ASP A 33 -2.081 -7.311 9.738 1.00 0.00 O ATOM 497 CB ASP A 33 -2.331 -9.609 11.825 1.00 0.00 C ATOM 498 CG ASP A 33 -2.956 -10.256 13.062 1.00 0.00 C ATOM 499 OD1 ASP A 33 -3.756 -11.196 12.868 1.00 0.00 O ATOM 500 OD2 ASP A 33 -2.620 -9.795 14.174 1.00 0.00 O ATOM 0 H ASP A 33 -2.356 -9.833 9.121 1.00 0.00 H new ATOM 0 HA ASP A 33 -4.341 -9.150 11.208 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -1.698 -10.345 11.329 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -1.681 -8.796 12.148 1.00 0.00 H new ATOM 505 N TYR A 34 -3.692 -6.711 11.208 1.00 0.00 N ATOM 506 CA TYR A 34 -3.462 -5.285 11.048 1.00 0.00 C ATOM 507 C TYR A 34 -1.976 -4.950 11.187 1.00 0.00 C ATOM 508 O TYR A 34 -1.482 -4.024 10.546 1.00 0.00 O ATOM 509 CB TYR A 34 -4.235 -4.604 12.179 1.00 0.00 C ATOM 510 CG TYR A 34 -4.566 -3.134 11.910 1.00 0.00 C ATOM 511 CD1 TYR A 34 -5.548 -2.804 10.999 1.00 0.00 C ATOM 512 CD2 TYR A 34 -3.882 -2.140 12.579 1.00 0.00 C ATOM 513 CE1 TYR A 34 -5.859 -1.421 10.746 1.00 0.00 C ATOM 514 CE2 TYR A 34 -4.193 -0.757 12.326 1.00 0.00 C ATOM 515 CZ TYR A 34 -5.167 -0.466 11.421 1.00 0.00 C ATOM 516 OH TYR A 34 -5.461 0.841 11.182 1.00 0.00 O ATOM 0 H TYR A 34 -4.432 -6.953 11.867 1.00 0.00 H new ATOM 0 HA TYR A 34 -3.785 -4.952 10.062 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -5.163 -5.149 12.351 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -3.651 -4.672 13.097 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -6.083 -3.583 10.476 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -3.114 -2.399 13.292 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -6.625 -1.149 10.035 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -3.665 0.031 12.843 1.00 0.00 H new ATOM 0 HH TYR A 34 -4.888 1.412 11.736 1.00 0.00 H new ATOM 526 N ASP A 35 -1.305 -5.722 12.030 1.00 0.00 N ATOM 527 CA ASP A 35 0.115 -5.519 12.262 1.00 0.00 C ATOM 528 C ASP A 35 0.898 -5.965 11.026 1.00 0.00 C ATOM 529 O ASP A 35 1.829 -5.284 10.598 1.00 0.00 O ATOM 530 CB ASP A 35 0.602 -6.345 13.454 1.00 0.00 C ATOM 531 CG ASP A 35 0.894 -5.541 14.722 1.00 0.00 C ATOM 532 OD1 ASP A 35 1.934 -4.847 14.727 1.00 0.00 O ATOM 533 OD2 ASP A 35 0.071 -5.638 15.658 1.00 0.00 O ATOM 0 H ASP A 35 -1.719 -6.489 12.560 1.00 0.00 H new ATOM 0 HA ASP A 35 0.275 -4.461 12.467 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -0.150 -7.099 13.685 1.00 0.00 H new ATOM 0 HB3 ASP A 35 1.508 -6.877 13.162 1.00 0.00 H new ATOM 538 N ILE A 36 0.492 -7.105 10.486 1.00 0.00 N ATOM 539 CA ILE A 36 1.144 -7.649 9.308 1.00 0.00 C ATOM 540 C ILE A 36 0.908 -6.713 8.121 1.00 0.00 C ATOM 541 O ILE A 36 1.854 -6.310 7.446 1.00 0.00 O ATOM 542 CB ILE A 36 0.685 -9.087 9.058 1.00 0.00 C ATOM 543 CG1 ILE A 36 0.947 -9.967 10.282 1.00 0.00 C ATOM 544 CG2 ILE A 36 1.331 -9.657 7.793 1.00 0.00 C ATOM 545 CD1 ILE A 36 2.275 -9.600 10.947 1.00 0.00 C ATOM 0 H ILE A 36 -0.281 -7.667 10.843 1.00 0.00 H new ATOM 0 HA ILE A 36 2.222 -7.705 9.461 1.00 0.00 H new ATOM 0 HB ILE A 36 -0.392 -9.078 8.893 1.00 0.00 H new ATOM 0 HG12 ILE A 36 0.133 -9.852 10.998 1.00 0.00 H new ATOM 0 HG13 ILE A 36 0.963 -11.015 9.984 1.00 0.00 H new ATOM 0 HG21 ILE A 36 0.988 -10.680 7.639 1.00 0.00 H new ATOM 0 HG22 ILE A 36 1.051 -9.047 6.935 1.00 0.00 H new ATOM 0 HG23 ILE A 36 2.415 -9.651 7.904 1.00 0.00 H new ATOM 0 HD11 ILE A 36 2.437 -10.240 11.814 1.00 0.00 H new ATOM 0 HD12 ILE A 36 3.089 -9.740 10.236 1.00 0.00 H new ATOM 0 HD13 ILE A 36 2.247 -8.558 11.266 1.00 0.00 H new ATOM 557 N ILE A 37 -0.359 -6.394 7.903 1.00 0.00 N ATOM 558 CA ILE A 37 -0.732 -5.513 6.809 1.00 0.00 C ATOM 559 C ILE A 37 0.152 -4.265 6.842 1.00 0.00 C ATOM 560 O ILE A 37 0.778 -3.916 5.843 1.00 0.00 O ATOM 561 CB ILE A 37 -2.230 -5.208 6.854 1.00 0.00 C ATOM 562 CG1 ILE A 37 -3.051 -6.425 6.424 1.00 0.00 C ATOM 563 CG2 ILE A 37 -2.562 -3.969 6.020 1.00 0.00 C ATOM 564 CD1 ILE A 37 -4.208 -6.676 7.394 1.00 0.00 C ATOM 0 H ILE A 37 -1.141 -6.730 8.465 1.00 0.00 H new ATOM 0 HA ILE A 37 -0.559 -6.001 5.850 1.00 0.00 H new ATOM 0 HB ILE A 37 -2.502 -4.985 7.886 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -3.442 -6.268 5.419 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -2.409 -7.305 6.382 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -3.633 -3.774 6.069 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -2.018 -3.110 6.413 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -2.271 -4.139 4.983 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -4.776 -7.547 7.066 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -3.812 -6.857 8.393 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -4.861 -5.804 7.415 1.00 0.00 H new ATOM 576 N GLU A 38 0.175 -3.626 8.003 1.00 0.00 N ATOM 577 CA GLU A 38 0.971 -2.423 8.180 1.00 0.00 C ATOM 578 C GLU A 38 2.459 -2.744 8.021 1.00 0.00 C ATOM 579 O GLU A 38 3.186 -2.017 7.345 1.00 0.00 O ATOM 580 CB GLU A 38 0.692 -1.775 9.537 1.00 0.00 C ATOM 581 CG GLU A 38 -0.719 -1.186 9.584 1.00 0.00 C ATOM 582 CD GLU A 38 -0.721 0.180 10.273 1.00 0.00 C ATOM 583 OE1 GLU A 38 0.305 0.882 10.143 1.00 0.00 O ATOM 584 OE2 GLU A 38 -1.748 0.491 10.914 1.00 0.00 O ATOM 0 H GLU A 38 -0.345 -3.919 8.830 1.00 0.00 H new ATOM 0 HA GLU A 38 0.689 -1.707 7.408 1.00 0.00 H new ATOM 0 HB2 GLU A 38 0.807 -2.516 10.328 1.00 0.00 H new ATOM 0 HB3 GLU A 38 1.424 -0.990 9.726 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -1.109 -1.087 8.571 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -1.383 -1.867 10.116 1.00 0.00 H new ATOM 591 N CYS A 39 2.868 -3.833 8.654 1.00 0.00 N ATOM 592 CA CYS A 39 4.255 -4.259 8.592 1.00 0.00 C ATOM 593 C CYS A 39 4.738 -4.115 7.147 1.00 0.00 C ATOM 594 O CYS A 39 5.743 -3.456 6.887 1.00 0.00 O ATOM 595 CB CYS A 39 4.433 -5.687 9.113 1.00 0.00 C ATOM 596 SG CYS A 39 5.427 -5.673 10.649 1.00 0.00 S ATOM 0 H CYS A 39 2.262 -4.434 9.213 1.00 0.00 H new ATOM 0 HA CYS A 39 4.861 -3.627 9.242 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.459 -6.137 9.304 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.924 -6.300 8.358 1.00 0.00 H new ATOM 0 HG CYS A 39 5.570 -6.890 11.084 1.00 0.00 H new ATOM 602 N VAL A 40 3.997 -4.742 6.244 1.00 0.00 N ATOM 603 CA VAL A 40 4.337 -4.692 4.832 1.00 0.00 C ATOM 604 C VAL A 40 4.311 -3.237 4.358 1.00 0.00 C ATOM 605 O VAL A 40 5.248 -2.776 3.708 1.00 0.00 O ATOM 606 CB VAL A 40 3.395 -5.597 4.035 1.00 0.00 C ATOM 607 CG1 VAL A 40 3.882 -5.761 2.594 1.00 0.00 C ATOM 608 CG2 VAL A 40 3.235 -6.957 4.718 1.00 0.00 C ATOM 0 H VAL A 40 3.163 -5.287 6.463 1.00 0.00 H new ATOM 0 HA VAL A 40 5.346 -5.070 4.668 1.00 0.00 H new ATOM 0 HB VAL A 40 2.416 -5.119 4.005 1.00 0.00 H new ATOM 0 HG11 VAL A 40 3.195 -6.409 2.049 1.00 0.00 H new ATOM 0 HG12 VAL A 40 3.922 -4.785 2.110 1.00 0.00 H new ATOM 0 HG13 VAL A 40 4.877 -6.206 2.595 1.00 0.00 H new ATOM 0 HG21 VAL A 40 2.561 -7.581 4.132 1.00 0.00 H new ATOM 0 HG22 VAL A 40 4.208 -7.443 4.792 1.00 0.00 H new ATOM 0 HG23 VAL A 40 2.822 -6.816 5.717 1.00 0.00 H new ATOM 618 N LEU A 41 3.228 -2.555 4.701 1.00 0.00 N ATOM 619 CA LEU A 41 3.068 -1.163 4.318 1.00 0.00 C ATOM 620 C LEU A 41 4.356 -0.400 4.636 1.00 0.00 C ATOM 621 O LEU A 41 4.930 0.247 3.762 1.00 0.00 O ATOM 622 CB LEU A 41 1.822 -0.566 4.974 1.00 0.00 C ATOM 623 CG LEU A 41 0.482 -0.960 4.349 1.00 0.00 C ATOM 624 CD1 LEU A 41 -0.687 -0.367 5.140 1.00 0.00 C ATOM 625 CD2 LEU A 41 0.430 -0.569 2.871 1.00 0.00 C ATOM 0 H LEU A 41 2.453 -2.941 5.240 1.00 0.00 H new ATOM 0 HA LEU A 41 2.904 -1.080 3.244 1.00 0.00 H new ATOM 0 HB2 LEU A 41 1.812 -0.860 6.023 1.00 0.00 H new ATOM 0 HB3 LEU A 41 1.907 0.520 4.948 1.00 0.00 H new ATOM 0 HG LEU A 41 0.388 -2.045 4.398 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -1.628 -0.662 4.675 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -0.657 -0.736 6.165 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -0.609 0.720 5.144 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -0.533 -0.860 2.451 1.00 0.00 H new ATOM 0 HD22 LEU A 41 0.556 0.509 2.775 1.00 0.00 H new ATOM 0 HD23 LEU A 41 1.230 -1.077 2.332 1.00 0.00 H new ATOM 637 N ARG A 42 4.771 -0.501 5.890 1.00 0.00 N ATOM 638 CA ARG A 42 5.980 0.171 6.334 1.00 0.00 C ATOM 639 C ARG A 42 7.214 -0.490 5.716 1.00 0.00 C ATOM 640 O ARG A 42 8.145 0.195 5.296 1.00 0.00 O ATOM 641 CB ARG A 42 6.101 0.136 7.859 1.00 0.00 C ATOM 642 CG ARG A 42 4.758 0.444 8.523 1.00 0.00 C ATOM 643 CD ARG A 42 4.944 1.348 9.743 1.00 0.00 C ATOM 644 NE ARG A 42 3.653 1.523 10.445 1.00 0.00 N ATOM 645 CZ ARG A 42 3.457 2.381 11.455 1.00 0.00 C ATOM 646 NH1 ARG A 42 4.467 3.149 11.887 1.00 0.00 N ATOM 647 NH2 ARG A 42 2.251 2.472 12.033 1.00 0.00 N ATOM 0 H ARG A 42 4.292 -1.038 6.613 1.00 0.00 H new ATOM 0 HA ARG A 42 5.920 1.210 6.009 1.00 0.00 H new ATOM 0 HB2 ARG A 42 6.451 -0.846 8.177 1.00 0.00 H new ATOM 0 HB3 ARG A 42 6.847 0.861 8.185 1.00 0.00 H new ATOM 0 HG2 ARG A 42 4.096 0.928 7.805 1.00 0.00 H new ATOM 0 HG3 ARG A 42 4.276 -0.486 8.825 1.00 0.00 H new ATOM 0 HD2 ARG A 42 5.679 0.913 10.420 1.00 0.00 H new ATOM 0 HD3 ARG A 42 5.332 2.318 9.432 1.00 0.00 H new ATOM 0 HE ARG A 42 2.863 0.955 10.141 1.00 0.00 H new ATOM 0 HH11 ARG A 42 5.385 3.080 11.447 1.00 0.00 H new ATOM 0 HH12 ARG A 42 4.318 3.802 12.656 1.00 0.00 H new ATOM 0 HH21 ARG A 42 1.482 1.888 11.704 1.00 0.00 H new ATOM 0 HH22 ARG A 42 2.102 3.125 12.802 1.00 0.00 H new ATOM 661 N ALA A 43 7.180 -1.814 5.680 1.00 0.00 N ATOM 662 CA ALA A 43 8.283 -2.576 5.120 1.00 0.00 C ATOM 663 C ALA A 43 8.551 -2.101 3.690 1.00 0.00 C ATOM 664 O ALA A 43 9.659 -1.669 3.373 1.00 0.00 O ATOM 665 CB ALA A 43 7.959 -4.070 5.187 1.00 0.00 C ATOM 0 H ALA A 43 6.406 -2.379 6.030 1.00 0.00 H new ATOM 0 HA ALA A 43 9.193 -2.414 5.698 1.00 0.00 H new ATOM 0 HB1 ALA A 43 8.787 -4.641 4.767 1.00 0.00 H new ATOM 0 HB2 ALA A 43 7.806 -4.363 6.226 1.00 0.00 H new ATOM 0 HB3 ALA A 43 7.053 -4.272 4.616 1.00 0.00 H new ATOM 671 N ASN A 44 7.519 -2.198 2.865 1.00 0.00 N ATOM 672 CA ASN A 44 7.629 -1.783 1.477 1.00 0.00 C ATOM 673 C ASN A 44 7.715 -0.257 1.410 1.00 0.00 C ATOM 674 O ASN A 44 7.963 0.308 0.346 1.00 0.00 O ATOM 675 CB ASN A 44 6.405 -2.224 0.672 1.00 0.00 C ATOM 676 CG ASN A 44 6.518 -3.694 0.263 1.00 0.00 C ATOM 677 OD1 ASN A 44 6.186 -4.550 1.225 1.00 0.00 O flip ATOM 678 ND2 ASN A 44 6.882 -4.028 -0.853 1.00 0.00 N flip ATOM 0 H ASN A 44 6.603 -2.558 3.131 1.00 0.00 H new ATOM 0 HA ASN A 44 8.522 -2.245 1.057 1.00 0.00 H new ATOM 0 HB2 ASN A 44 5.503 -2.076 1.265 1.00 0.00 H new ATOM 0 HB3 ASN A 44 6.307 -1.602 -0.218 1.00 0.00 H new ATOM 0 HD21 ASN A 44 7.122 -3.318 -1.545 1.00 0.00 H new ATOM 0 HD22 ASN A 44 6.946 -5.017 -1.094 1.00 0.00 H new ATOM 685 N SER A 45 7.505 0.367 2.559 1.00 0.00 N ATOM 686 CA SER A 45 7.555 1.816 2.645 1.00 0.00 C ATOM 687 C SER A 45 6.394 2.427 1.857 1.00 0.00 C ATOM 688 O SER A 45 6.584 2.918 0.745 1.00 0.00 O ATOM 689 CB SER A 45 8.890 2.352 2.124 1.00 0.00 C ATOM 690 OG SER A 45 9.805 2.625 3.182 1.00 0.00 O ATOM 0 H SER A 45 7.300 -0.105 3.439 1.00 0.00 H new ATOM 0 HA SER A 45 7.464 2.100 3.693 1.00 0.00 H new ATOM 0 HB2 SER A 45 9.331 1.625 1.442 1.00 0.00 H new ATOM 0 HB3 SER A 45 8.716 3.263 1.551 1.00 0.00 H new ATOM 0 HG SER A 45 10.645 2.964 2.808 1.00 0.00 H new ATOM 696 N GLY A 46 5.218 2.378 2.464 1.00 0.00 N ATOM 697 CA GLY A 46 4.027 2.920 1.834 1.00 0.00 C ATOM 698 C GLY A 46 3.974 2.549 0.351 1.00 0.00 C ATOM 699 O GLY A 46 4.553 3.240 -0.487 1.00 0.00 O ATOM 0 H GLY A 46 5.064 1.971 3.387 1.00 0.00 H new ATOM 0 HA2 GLY A 46 3.139 2.540 2.339 1.00 0.00 H new ATOM 0 HA3 GLY A 46 4.016 4.005 1.942 1.00 0.00 H new ATOM 703 N ALA A 47 3.275 1.459 0.071 1.00 0.00 N ATOM 704 CA ALA A 47 3.139 0.988 -1.297 1.00 0.00 C ATOM 705 C ALA A 47 2.101 -0.135 -1.344 1.00 0.00 C ATOM 706 O ALA A 47 2.435 -1.303 -1.147 1.00 0.00 O ATOM 707 CB ALA A 47 4.505 0.541 -1.821 1.00 0.00 C ATOM 0 H ALA A 47 2.797 0.888 0.768 1.00 0.00 H new ATOM 0 HA ALA A 47 2.787 1.790 -1.946 1.00 0.00 H new ATOM 0 HB1 ALA A 47 4.403 0.188 -2.847 1.00 0.00 H new ATOM 0 HB2 ALA A 47 5.198 1.382 -1.794 1.00 0.00 H new ATOM 0 HB3 ALA A 47 4.888 -0.265 -1.196 1.00 0.00 H new ATOM 713 N VAL A 48 0.863 0.257 -1.606 1.00 0.00 N ATOM 714 CA VAL A 48 -0.226 -0.702 -1.682 1.00 0.00 C ATOM 715 C VAL A 48 0.054 -1.698 -2.809 1.00 0.00 C ATOM 716 O VAL A 48 0.111 -2.904 -2.577 1.00 0.00 O ATOM 717 CB VAL A 48 -1.559 0.031 -1.849 1.00 0.00 C ATOM 718 CG1 VAL A 48 -2.721 -0.959 -1.941 1.00 0.00 C ATOM 719 CG2 VAL A 48 -1.779 1.033 -0.715 1.00 0.00 C ATOM 0 H VAL A 48 0.590 1.226 -1.768 1.00 0.00 H new ATOM 0 HA VAL A 48 -0.298 -1.272 -0.756 1.00 0.00 H new ATOM 0 HB VAL A 48 -1.520 0.589 -2.785 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -3.656 -0.412 -2.059 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -2.573 -1.615 -2.799 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -2.763 -1.557 -1.030 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -2.733 1.540 -0.858 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -1.787 0.506 0.239 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -0.974 1.768 -0.717 1.00 0.00 H new ATOM 729 N ASP A 49 0.223 -1.156 -4.006 1.00 0.00 N ATOM 730 CA ASP A 49 0.496 -1.981 -5.170 1.00 0.00 C ATOM 731 C ASP A 49 1.463 -3.101 -4.780 1.00 0.00 C ATOM 732 O ASP A 49 1.358 -4.220 -5.281 1.00 0.00 O ATOM 733 CB ASP A 49 1.147 -1.162 -6.286 1.00 0.00 C ATOM 734 CG ASP A 49 0.168 -0.456 -7.225 1.00 0.00 C ATOM 735 OD1 ASP A 49 -0.397 -1.160 -8.090 1.00 0.00 O ATOM 736 OD2 ASP A 49 0.006 0.772 -7.057 1.00 0.00 O ATOM 0 H ASP A 49 0.176 -0.155 -4.195 1.00 0.00 H new ATOM 0 HA ASP A 49 -0.451 -2.386 -5.526 1.00 0.00 H new ATOM 0 HB2 ASP A 49 1.798 -0.413 -5.834 1.00 0.00 H new ATOM 0 HB3 ASP A 49 1.782 -1.822 -6.877 1.00 0.00 H new ATOM 741 N ALA A 50 2.383 -2.761 -3.889 1.00 0.00 N ATOM 742 CA ALA A 50 3.368 -3.724 -3.426 1.00 0.00 C ATOM 743 C ALA A 50 2.786 -4.520 -2.256 1.00 0.00 C ATOM 744 O ALA A 50 2.802 -5.750 -2.269 1.00 0.00 O ATOM 745 CB ALA A 50 4.658 -2.993 -3.049 1.00 0.00 C ATOM 0 H ALA A 50 2.467 -1.832 -3.476 1.00 0.00 H new ATOM 0 HA ALA A 50 3.614 -4.433 -4.217 1.00 0.00 H new ATOM 0 HB1 ALA A 50 5.397 -3.715 -2.702 1.00 0.00 H new ATOM 0 HB2 ALA A 50 5.046 -2.467 -3.921 1.00 0.00 H new ATOM 0 HB3 ALA A 50 4.451 -2.275 -2.255 1.00 0.00 H new ATOM 751 N THR A 51 2.285 -3.787 -1.274 1.00 0.00 N ATOM 752 CA THR A 51 1.698 -4.409 -0.099 1.00 0.00 C ATOM 753 C THR A 51 0.630 -5.424 -0.510 1.00 0.00 C ATOM 754 O THR A 51 0.274 -6.306 0.269 1.00 0.00 O ATOM 755 CB THR A 51 1.165 -3.299 0.808 1.00 0.00 C ATOM 756 OG1 THR A 51 2.273 -2.418 0.968 1.00 0.00 O ATOM 757 CG2 THR A 51 0.873 -3.791 2.227 1.00 0.00 C ATOM 0 H THR A 51 2.273 -2.767 -1.267 1.00 0.00 H new ATOM 0 HA THR A 51 2.442 -4.976 0.461 1.00 0.00 H new ATOM 0 HB THR A 51 0.256 -2.882 0.374 1.00 0.00 H new ATOM 0 HG1 THR A 51 2.289 -1.775 0.229 1.00 0.00 H new ATOM 0 HG21 THR A 51 0.497 -2.964 2.829 1.00 0.00 H new ATOM 0 HG22 THR A 51 0.125 -4.583 2.191 1.00 0.00 H new ATOM 0 HG23 THR A 51 1.789 -4.178 2.674 1.00 0.00 H new ATOM 765 N ILE A 52 0.148 -5.265 -1.734 1.00 0.00 N ATOM 766 CA ILE A 52 -0.872 -6.156 -2.259 1.00 0.00 C ATOM 767 C ILE A 52 -0.220 -7.467 -2.701 1.00 0.00 C ATOM 768 O ILE A 52 -0.420 -8.507 -2.075 1.00 0.00 O ATOM 769 CB ILE A 52 -1.672 -5.463 -3.365 1.00 0.00 C ATOM 770 CG1 ILE A 52 -2.678 -4.473 -2.775 1.00 0.00 C ATOM 771 CG2 ILE A 52 -2.344 -6.489 -4.279 1.00 0.00 C ATOM 772 CD1 ILE A 52 -3.241 -3.553 -3.860 1.00 0.00 C ATOM 0 H ILE A 52 0.446 -4.532 -2.377 1.00 0.00 H new ATOM 0 HA ILE A 52 -1.595 -6.405 -1.483 1.00 0.00 H new ATOM 0 HB ILE A 52 -0.980 -4.889 -3.981 1.00 0.00 H new ATOM 0 HG12 ILE A 52 -3.492 -5.018 -2.296 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -2.195 -3.876 -2.001 1.00 0.00 H new ATOM 0 HG21 ILE A 52 -2.906 -5.971 -5.056 1.00 0.00 H new ATOM 0 HG22 ILE A 52 -1.583 -7.119 -4.740 1.00 0.00 H new ATOM 0 HG23 ILE A 52 -3.022 -7.109 -3.693 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -3.954 -2.859 -3.415 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -2.427 -2.992 -4.320 1.00 0.00 H new ATOM 0 HD13 ILE A 52 -3.744 -4.152 -4.620 1.00 0.00 H new ATOM 784 N ASP A 53 0.548 -7.376 -3.777 1.00 0.00 N ATOM 785 CA ASP A 53 1.231 -8.542 -4.310 1.00 0.00 C ATOM 786 C ASP A 53 1.776 -9.382 -3.153 1.00 0.00 C ATOM 787 O ASP A 53 1.556 -10.591 -3.101 1.00 0.00 O ATOM 788 CB ASP A 53 2.411 -8.133 -5.195 1.00 0.00 C ATOM 789 CG ASP A 53 2.758 -9.124 -6.308 1.00 0.00 C ATOM 790 OD1 ASP A 53 1.803 -9.696 -6.876 1.00 0.00 O ATOM 791 OD2 ASP A 53 3.970 -9.285 -6.566 1.00 0.00 O ATOM 0 H ASP A 53 0.712 -6.512 -4.294 1.00 0.00 H new ATOM 0 HA ASP A 53 0.515 -9.110 -4.904 1.00 0.00 H new ATOM 0 HB2 ASP A 53 2.189 -7.166 -5.646 1.00 0.00 H new ATOM 0 HB3 ASP A 53 3.289 -7.996 -4.564 1.00 0.00 H new ATOM 796 N GLN A 54 2.477 -8.707 -2.254 1.00 0.00 N ATOM 797 CA GLN A 54 3.055 -9.376 -1.101 1.00 0.00 C ATOM 798 C GLN A 54 2.007 -10.255 -0.416 1.00 0.00 C ATOM 799 O GLN A 54 2.079 -11.481 -0.485 1.00 0.00 O ATOM 800 CB GLN A 54 3.647 -8.363 -0.119 1.00 0.00 C ATOM 801 CG GLN A 54 5.027 -8.811 0.366 1.00 0.00 C ATOM 802 CD GLN A 54 5.414 -8.092 1.660 1.00 0.00 C ATOM 803 OE1 GLN A 54 4.780 -8.234 2.693 1.00 0.00 O ATOM 804 NE2 GLN A 54 6.487 -7.314 1.548 1.00 0.00 N ATOM 0 H GLN A 54 2.658 -7.704 -2.301 1.00 0.00 H new ATOM 0 HA GLN A 54 3.867 -10.015 -1.447 1.00 0.00 H new ATOM 0 HB2 GLN A 54 3.726 -7.388 -0.600 1.00 0.00 H new ATOM 0 HB3 GLN A 54 2.979 -8.245 0.734 1.00 0.00 H new ATOM 0 HG2 GLN A 54 5.026 -9.888 0.531 1.00 0.00 H new ATOM 0 HG3 GLN A 54 5.771 -8.607 -0.404 1.00 0.00 H new ATOM 0 HE21 GLN A 54 6.972 -7.240 0.654 1.00 0.00 H new ATOM 0 HE22 GLN A 54 6.825 -6.792 2.356 1.00 0.00 H new ATOM 813 N LEU A 55 1.057 -9.595 0.230 1.00 0.00 N ATOM 814 CA LEU A 55 -0.004 -10.301 0.927 1.00 0.00 C ATOM 815 C LEU A 55 -0.677 -11.281 -0.037 1.00 0.00 C ATOM 816 O LEU A 55 -1.043 -12.388 0.354 1.00 0.00 O ATOM 817 CB LEU A 55 -0.974 -9.309 1.571 1.00 0.00 C ATOM 818 CG LEU A 55 -0.348 -8.261 2.494 1.00 0.00 C ATOM 819 CD1 LEU A 55 -1.365 -7.180 2.866 1.00 0.00 C ATOM 820 CD2 LEU A 55 0.269 -8.918 3.730 1.00 0.00 C ATOM 0 H LEU A 55 1.000 -8.578 0.285 1.00 0.00 H new ATOM 0 HA LEU A 55 0.405 -10.890 1.748 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -1.512 -8.790 0.778 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -1.713 -9.872 2.142 1.00 0.00 H new ATOM 0 HG LEU A 55 0.461 -7.769 1.954 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -0.894 -6.448 3.522 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -1.716 -6.684 1.961 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -2.211 -7.637 3.380 1.00 0.00 H new ATOM 0 HD21 LEU A 55 0.707 -8.151 4.369 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -0.504 -9.453 4.282 1.00 0.00 H new ATOM 0 HD23 LEU A 55 1.044 -9.619 3.421 1.00 0.00 H new ATOM 832 N LEU A 56 -0.818 -10.838 -1.278 1.00 0.00 N ATOM 833 CA LEU A 56 -1.440 -11.663 -2.300 1.00 0.00 C ATOM 834 C LEU A 56 -0.810 -13.057 -2.278 1.00 0.00 C ATOM 835 O LEU A 56 -1.498 -14.049 -2.047 1.00 0.00 O ATOM 836 CB LEU A 56 -1.362 -10.974 -3.664 1.00 0.00 C ATOM 837 CG LEU A 56 -2.626 -10.239 -4.117 1.00 0.00 C ATOM 838 CD1 LEU A 56 -2.315 -9.267 -5.257 1.00 0.00 C ATOM 839 CD2 LEU A 56 -3.731 -11.229 -4.492 1.00 0.00 C ATOM 0 H LEU A 56 -0.512 -9.919 -1.599 1.00 0.00 H new ATOM 0 HA LEU A 56 -2.502 -11.790 -2.093 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -0.539 -10.260 -3.642 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -1.113 -11.724 -4.414 1.00 0.00 H new ATOM 0 HG LEU A 56 -2.996 -9.646 -3.280 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -3.230 -8.758 -5.560 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -1.585 -8.531 -4.919 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -1.909 -9.819 -6.105 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -4.618 -10.681 -4.810 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -3.387 -11.867 -5.306 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -3.976 -11.845 -3.627 1.00 0.00 H new ATOM 851 N GLN A 57 0.492 -13.086 -2.522 1.00 0.00 N ATOM 852 CA GLN A 57 1.223 -14.342 -2.533 1.00 0.00 C ATOM 853 C GLN A 57 1.147 -15.013 -1.160 1.00 0.00 C ATOM 854 O GLN A 57 0.705 -16.155 -1.046 1.00 0.00 O ATOM 855 CB GLN A 57 2.677 -14.127 -2.959 1.00 0.00 C ATOM 856 CG GLN A 57 2.827 -14.246 -4.476 1.00 0.00 C ATOM 857 CD GLN A 57 3.850 -15.324 -4.843 1.00 0.00 C ATOM 858 OE1 GLN A 57 4.699 -15.705 -4.053 1.00 0.00 O ATOM 859 NE2 GLN A 57 3.723 -15.792 -6.081 1.00 0.00 N ATOM 0 H GLN A 57 1.059 -12.260 -2.714 1.00 0.00 H new ATOM 0 HA GLN A 57 0.759 -15.003 -3.265 1.00 0.00 H new ATOM 0 HB2 GLN A 57 3.013 -13.143 -2.633 1.00 0.00 H new ATOM 0 HB3 GLN A 57 3.316 -14.861 -2.468 1.00 0.00 H new ATOM 0 HG2 GLN A 57 1.863 -14.488 -4.923 1.00 0.00 H new ATOM 0 HG3 GLN A 57 3.139 -13.287 -4.891 1.00 0.00 H new ATOM 0 HE21 GLN A 57 2.990 -15.429 -6.691 1.00 0.00 H new ATOM 0 HE22 GLN A 57 4.358 -16.514 -6.421 1.00 0.00 H new ATOM 868 N MET A 58 1.586 -14.274 -0.151 1.00 0.00 N ATOM 869 CA MET A 58 1.573 -14.783 1.210 1.00 0.00 C ATOM 870 C MET A 58 0.312 -15.607 1.475 1.00 0.00 C ATOM 871 O MET A 58 0.388 -16.705 2.026 1.00 0.00 O ATOM 872 CB MET A 58 1.634 -13.612 2.193 1.00 0.00 C ATOM 873 CG MET A 58 3.080 -13.169 2.429 1.00 0.00 C ATOM 874 SD MET A 58 3.259 -12.524 4.084 1.00 0.00 S ATOM 875 CE MET A 58 3.988 -10.936 3.721 1.00 0.00 C ATOM 0 H MET A 58 1.953 -13.327 -0.249 1.00 0.00 H new ATOM 0 HA MET A 58 2.441 -15.428 1.345 1.00 0.00 H new ATOM 0 HB2 MET A 58 1.052 -12.776 1.805 1.00 0.00 H new ATOM 0 HB3 MET A 58 1.180 -13.903 3.140 1.00 0.00 H new ATOM 0 HG2 MET A 58 3.756 -14.012 2.283 1.00 0.00 H new ATOM 0 HG3 MET A 58 3.359 -12.407 1.701 1.00 0.00 H new ATOM 0 HE1 MET A 58 4.167 -10.397 4.651 1.00 0.00 H new ATOM 0 HE2 MET A 58 4.933 -11.081 3.198 1.00 0.00 H new ATOM 0 HE3 MET A 58 3.310 -10.359 3.092 1.00 0.00 H new ATOM 885 N ASN A 59 -0.819 -15.047 1.071 1.00 0.00 N ATOM 886 CA ASN A 59 -2.094 -15.717 1.258 1.00 0.00 C ATOM 887 C ASN A 59 -2.162 -16.941 0.343 1.00 0.00 C ATOM 888 O ASN A 59 -2.601 -18.011 0.762 1.00 0.00 O ATOM 889 CB ASN A 59 -3.260 -14.793 0.899 1.00 0.00 C ATOM 890 CG ASN A 59 -4.487 -15.098 1.760 1.00 0.00 C ATOM 891 OD1 ASN A 59 -5.306 -15.944 1.442 1.00 0.00 O ATOM 892 ND2 ASN A 59 -4.567 -14.363 2.866 1.00 0.00 N ATOM 0 H ASN A 59 -0.878 -14.137 0.615 1.00 0.00 H new ATOM 0 HA ASN A 59 -2.172 -16.006 2.306 1.00 0.00 H new ATOM 0 HB2 ASN A 59 -2.962 -13.754 1.040 1.00 0.00 H new ATOM 0 HB3 ASN A 59 -3.512 -14.912 -0.155 1.00 0.00 H new ATOM 0 HD21 ASN A 59 -5.349 -14.491 3.508 1.00 0.00 H new ATOM 0 HD22 ASN A 59 -3.846 -13.671 3.072 1.00 0.00 H new ATOM 899 N LEU A 60 -1.721 -16.743 -0.891 1.00 0.00 N ATOM 900 CA LEU A 60 -1.726 -17.817 -1.869 1.00 0.00 C ATOM 901 C LEU A 60 -1.060 -19.055 -1.264 1.00 0.00 C ATOM 902 O LEU A 60 -1.691 -20.103 -1.134 1.00 0.00 O ATOM 903 CB LEU A 60 -1.085 -17.353 -3.178 1.00 0.00 C ATOM 904 CG LEU A 60 -1.888 -16.337 -3.994 1.00 0.00 C ATOM 905 CD1 LEU A 60 -0.970 -15.516 -4.902 1.00 0.00 C ATOM 906 CD2 LEU A 60 -3.006 -17.025 -4.780 1.00 0.00 C ATOM 0 H LEU A 60 -1.358 -15.854 -1.236 1.00 0.00 H new ATOM 0 HA LEU A 60 -2.749 -18.096 -2.123 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -0.112 -16.918 -2.949 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -0.904 -18.229 -3.801 1.00 0.00 H new ATOM 0 HG LEU A 60 -2.363 -15.642 -3.302 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -1.565 -14.802 -5.471 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -0.242 -14.979 -4.294 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -0.448 -16.182 -5.589 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -3.561 -16.280 -5.351 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -2.574 -17.757 -5.462 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -3.681 -17.528 -4.088 1.00 0.00 H new ATOM 918 N GLU A 61 0.207 -18.893 -0.911 1.00 0.00 N ATOM 919 CA GLU A 61 0.965 -19.985 -0.323 1.00 0.00 C ATOM 920 C GLU A 61 1.225 -21.073 -1.366 1.00 0.00 C ATOM 921 O GLU A 61 2.374 -21.348 -1.708 1.00 0.00 O ATOM 922 CB GLU A 61 0.243 -20.558 0.899 1.00 0.00 C ATOM 923 CG GLU A 61 0.897 -20.079 2.197 1.00 0.00 C ATOM 924 CD GLU A 61 -0.099 -20.115 3.358 1.00 0.00 C ATOM 925 OE1 GLU A 61 -0.726 -21.182 3.534 1.00 0.00 O ATOM 926 OE2 GLU A 61 -0.210 -19.076 4.043 1.00 0.00 O ATOM 0 H GLU A 61 0.727 -18.023 -1.021 1.00 0.00 H new ATOM 0 HA GLU A 61 1.926 -19.595 0.013 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -0.804 -20.256 0.882 1.00 0.00 H new ATOM 0 HB3 GLU A 61 0.261 -21.647 0.859 1.00 0.00 H new ATOM 0 HG2 GLU A 61 1.756 -20.709 2.430 1.00 0.00 H new ATOM 0 HG3 GLU A 61 1.272 -19.064 2.066 1.00 0.00 H new ATOM 933 N SER A 62 0.139 -21.662 -1.844 1.00 0.00 N ATOM 934 CA SER A 62 0.235 -22.714 -2.842 1.00 0.00 C ATOM 935 C SER A 62 -0.464 -22.278 -4.131 1.00 0.00 C ATOM 936 O SER A 62 0.079 -22.443 -5.222 1.00 0.00 O ATOM 937 CB SER A 62 -0.370 -24.021 -2.325 1.00 0.00 C ATOM 938 OG SER A 62 0.198 -25.161 -2.963 1.00 0.00 O ATOM 0 H SER A 62 -0.813 -21.431 -1.559 1.00 0.00 H new ATOM 0 HA SER A 62 1.290 -22.892 -3.051 1.00 0.00 H new ATOM 0 HB2 SER A 62 -0.213 -24.092 -1.249 1.00 0.00 H new ATOM 0 HB3 SER A 62 -1.447 -24.012 -2.490 1.00 0.00 H new ATOM 0 HG SER A 62 -0.213 -25.975 -2.605 1.00 0.00 H new ATOM 944 N GLY A 63 -1.659 -21.731 -3.962 1.00 0.00 N ATOM 945 CA GLY A 63 -2.439 -21.271 -5.098 1.00 0.00 C ATOM 946 C GLY A 63 -3.284 -22.406 -5.680 1.00 0.00 C ATOM 947 O GLY A 63 -2.977 -23.580 -5.477 1.00 0.00 O ATOM 0 H GLY A 63 -2.106 -21.596 -3.055 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -3.088 -20.451 -4.790 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -1.773 -20.879 -5.866 1.00 0.00 H new ATOM 951 N PRO A 64 -4.359 -22.006 -6.410 1.00 0.00 N ATOM 952 CA PRO A 64 -5.250 -22.977 -7.023 1.00 0.00 C ATOM 953 C PRO A 64 -4.605 -23.612 -8.256 1.00 0.00 C ATOM 954 O PRO A 64 -4.624 -24.832 -8.412 1.00 0.00 O ATOM 955 CB PRO A 64 -6.515 -22.199 -7.348 1.00 0.00 C ATOM 956 CG PRO A 64 -6.117 -20.732 -7.334 1.00 0.00 C ATOM 957 CD PRO A 64 -4.753 -20.625 -6.672 1.00 0.00 C ATOM 0 HA PRO A 64 -5.473 -23.817 -6.366 1.00 0.00 H new ATOM 0 HB2 PRO A 64 -6.911 -22.487 -8.322 1.00 0.00 H new ATOM 0 HB3 PRO A 64 -7.296 -22.399 -6.614 1.00 0.00 H new ATOM 0 HG2 PRO A 64 -6.081 -20.337 -8.349 1.00 0.00 H new ATOM 0 HG3 PRO A 64 -6.853 -20.142 -6.788 1.00 0.00 H new ATOM 0 HD2 PRO A 64 -4.035 -20.125 -7.322 1.00 0.00 H new ATOM 0 HD3 PRO A 64 -4.805 -20.046 -5.750 1.00 0.00 H new ATOM 965 N SER A 65 -4.049 -22.756 -9.100 1.00 0.00 N ATOM 966 CA SER A 65 -3.399 -23.219 -10.315 1.00 0.00 C ATOM 967 C SER A 65 -2.672 -22.056 -10.994 1.00 0.00 C ATOM 968 O SER A 65 -3.104 -20.909 -10.899 1.00 0.00 O ATOM 969 CB SER A 65 -4.410 -23.846 -11.276 1.00 0.00 C ATOM 970 OG SER A 65 -5.240 -22.866 -11.893 1.00 0.00 O ATOM 0 H SER A 65 -4.035 -21.745 -8.967 1.00 0.00 H new ATOM 0 HA SER A 65 -2.673 -23.986 -10.044 1.00 0.00 H new ATOM 0 HB2 SER A 65 -3.879 -24.407 -12.045 1.00 0.00 H new ATOM 0 HB3 SER A 65 -5.032 -24.558 -10.734 1.00 0.00 H new ATOM 0 HG SER A 65 -4.973 -22.754 -12.829 1.00 0.00 H new ATOM 976 N SER A 66 -1.580 -22.394 -11.665 1.00 0.00 N ATOM 977 CA SER A 66 -0.789 -21.393 -12.360 1.00 0.00 C ATOM 978 C SER A 66 -1.669 -20.623 -13.347 1.00 0.00 C ATOM 979 O SER A 66 -1.806 -19.405 -13.243 1.00 0.00 O ATOM 980 CB SER A 66 0.393 -22.035 -13.090 1.00 0.00 C ATOM 981 OG SER A 66 1.617 -21.861 -12.382 1.00 0.00 O ATOM 0 H SER A 66 -1.225 -23.347 -11.742 1.00 0.00 H new ATOM 0 HA SER A 66 -0.390 -20.698 -11.621 1.00 0.00 H new ATOM 0 HB2 SER A 66 0.201 -23.099 -13.225 1.00 0.00 H new ATOM 0 HB3 SER A 66 0.485 -21.599 -14.085 1.00 0.00 H new ATOM 0 HG SER A 66 2.346 -22.286 -12.880 1.00 0.00 H new ATOM 987 N GLY A 67 -2.242 -21.366 -14.282 1.00 0.00 N ATOM 988 CA GLY A 67 -3.105 -20.768 -15.287 1.00 0.00 C ATOM 989 C GLY A 67 -4.236 -21.723 -15.676 1.00 0.00 C ATOM 990 O GLY A 67 -5.187 -21.906 -14.917 1.00 0.00 O ATOM 0 H GLY A 67 -2.126 -22.376 -14.365 1.00 0.00 H new ATOM 0 HA2 GLY A 67 -3.525 -19.838 -14.904 1.00 0.00 H new ATOM 0 HA3 GLY A 67 -2.519 -20.514 -16.170 1.00 0.00 H new TER 994 GLY A 67