USER MOD reduce.3.24.130724 H: found=0, std=0, add=347, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 346 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 24 HIS :FLIP no HD1:sc= -2.31 F(o=-7.1!,f=-1.7) USER MOD Set 1.2: A 26 TYR OH : rot 156:sc= 0.592 USER MOD Set 2.1: A 5 THR OG1 : rot -48:sc= 1.72 USER MOD Set 2.2: A 10 SER OG : rot -167:sc= 1.28 USER MOD Single : A 4 GLN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD Single : A 9 ASN : amide:sc= -4.7! C(o=-4.7!,f=-14!) USER MOD Single : A 11 ASN : amide:sc= -0.944 X(o=-0.94,f=-0.84!) USER MOD Single : A 16 HIS : no HE2:sc= -13.1! C(o=-13!,f=-21!) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 ASN : amide:sc=-0.00985 K(o=-0.0098,f=-0.79) USER MOD Single : A 23 ASN : amide:sc= -0.343 K(o=-0.34,f=-3.4!) USER MOD Single : A 25 ASN : amide:sc= -1.92 K(o=-1.9,f=-6.2!) USER MOD Single : A 27 THR OG1 : rot 180:sc= -1.29 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc=-0.00925 USER MOD Single : A 38 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot 170:sc= -0.799 USER MOD Single : A 45 GLN : amide:sc= -0.682 X(o=-0.68,f=-0.24) USER MOD Single : A 46 ASN : amide:sc= -0.758 K(o=-0.76,f=-3.9!) USER MOD Single : A 47 TYR OH : rot 30:sc= 0 USER MOD Single : A 51 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 52 LYS NZ :NH3+ -145:sc= -0.331 (180deg=-1.98!) USER MOD ----------------------------------------------------------------- ATOM 38 N VAL A 3 -0.973 -3.465 -9.382 1.00 0.00 N ATOM 39 CA VAL A 3 -0.409 -3.769 -8.037 1.00 0.00 C ATOM 40 C VAL A 3 -1.295 -4.786 -7.314 1.00 0.00 C ATOM 41 O VAL A 3 -2.178 -4.428 -6.560 1.00 0.00 O ATOM 42 CB VAL A 3 -0.409 -2.431 -7.299 1.00 0.00 C ATOM 43 CG1 VAL A 3 0.121 -2.632 -5.879 1.00 0.00 C ATOM 44 CG2 VAL A 3 0.487 -1.438 -8.042 1.00 0.00 C ATOM 0 HA VAL A 3 0.590 -4.202 -8.092 1.00 0.00 H new ATOM 0 HB VAL A 3 -1.426 -2.040 -7.256 1.00 0.00 H new ATOM 0 HG11 VAL A 3 0.121 -1.678 -5.352 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -0.517 -3.339 -5.349 1.00 0.00 H new ATOM 0 HG13 VAL A 3 1.138 -3.023 -5.922 1.00 0.00 H new ATOM 0 HG21 VAL A 3 0.487 -0.484 -7.516 1.00 0.00 H new ATOM 0 HG22 VAL A 3 1.504 -1.828 -8.086 1.00 0.00 H new ATOM 0 HG23 VAL A 3 0.109 -1.294 -9.054 1.00 0.00 H new ATOM 54 N GLN A 4 -1.066 -6.050 -7.540 1.00 0.00 N ATOM 55 CA GLN A 4 -1.896 -7.092 -6.869 1.00 0.00 C ATOM 56 C GLN A 4 -1.245 -7.529 -5.553 1.00 0.00 C ATOM 57 O GLN A 4 -0.045 -7.697 -5.469 1.00 0.00 O ATOM 58 CB GLN A 4 -1.941 -8.258 -7.857 1.00 0.00 C ATOM 59 CG GLN A 4 -0.573 -8.942 -7.901 1.00 0.00 C ATOM 60 CD GLN A 4 -0.600 -10.073 -8.930 1.00 0.00 C ATOM 61 OE1 GLN A 4 -1.612 -10.315 -9.558 1.00 0.00 O ATOM 62 NE2 GLN A 4 0.477 -10.783 -9.129 1.00 0.00 N ATOM 0 H GLN A 4 -0.340 -6.407 -8.161 1.00 0.00 H new ATOM 0 HA GLN A 4 -2.892 -6.726 -6.621 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -2.708 -8.973 -7.558 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -2.211 -7.897 -8.849 1.00 0.00 H new ATOM 0 HG2 GLN A 4 0.199 -8.218 -8.161 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -0.321 -9.337 -6.917 1.00 0.00 H new ATOM 0 HE21 GLN A 4 1.326 -10.580 -8.602 1.00 0.00 H new ATOM 0 HE22 GLN A 4 0.469 -11.541 -9.812 1.00 0.00 H new ATOM 71 N THR A 5 -2.030 -7.722 -4.528 1.00 0.00 N ATOM 72 CA THR A 5 -1.460 -8.156 -3.220 1.00 0.00 C ATOM 73 C THR A 5 -2.138 -9.449 -2.755 1.00 0.00 C ATOM 74 O THR A 5 -3.276 -9.717 -3.086 1.00 0.00 O ATOM 75 CB THR A 5 -1.764 -7.012 -2.249 1.00 0.00 C ATOM 76 OG1 THR A 5 -3.142 -7.033 -1.910 1.00 0.00 O ATOM 77 CG2 THR A 5 -1.418 -5.675 -2.905 1.00 0.00 C ATOM 0 H THR A 5 -3.042 -7.598 -4.540 1.00 0.00 H new ATOM 0 HA THR A 5 -0.391 -8.359 -3.283 1.00 0.00 H new ATOM 0 HB THR A 5 -1.166 -7.135 -1.346 1.00 0.00 H new ATOM 0 HG1 THR A 5 -3.678 -7.116 -2.726 1.00 0.00 H new ATOM 0 HG21 THR A 5 -1.635 -4.862 -2.212 1.00 0.00 H new ATOM 0 HG22 THR A 5 -0.359 -5.659 -3.162 1.00 0.00 H new ATOM 0 HG23 THR A 5 -2.013 -5.549 -3.810 1.00 0.00 H new ATOM 85 N ARG A 6 -1.449 -10.252 -1.992 1.00 0.00 N ATOM 86 CA ARG A 6 -2.058 -11.527 -1.510 1.00 0.00 C ATOM 87 C ARG A 6 -1.291 -12.057 -0.296 1.00 0.00 C ATOM 88 O ARG A 6 -0.515 -12.986 -0.398 1.00 0.00 O ATOM 89 CB ARG A 6 -1.934 -12.497 -2.684 1.00 0.00 C ATOM 90 CG ARG A 6 -0.508 -12.450 -3.236 1.00 0.00 C ATOM 91 CD ARG A 6 -0.281 -13.641 -4.169 1.00 0.00 C ATOM 92 NE ARG A 6 -0.331 -14.838 -3.283 1.00 0.00 N ATOM 93 CZ ARG A 6 -0.573 -16.014 -3.794 1.00 0.00 C ATOM 94 NH1 ARG A 6 -0.269 -16.259 -5.039 1.00 0.00 N ATOM 95 NH2 ARG A 6 -1.118 -16.946 -3.060 1.00 0.00 N ATOM 0 H ARG A 6 -0.492 -10.082 -1.681 1.00 0.00 H new ATOM 0 HA ARG A 6 -3.094 -11.394 -1.198 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -2.177 -13.509 -2.361 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -2.647 -12.232 -3.465 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -0.346 -11.517 -3.775 1.00 0.00 H new ATOM 0 HG3 ARG A 6 0.211 -12.474 -2.417 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -1.048 -13.689 -4.942 1.00 0.00 H new ATOM 0 HD3 ARG A 6 0.680 -13.566 -4.678 1.00 0.00 H new ATOM 0 HE ARG A 6 -0.176 -14.738 -2.280 1.00 0.00 H new ATOM 0 HH11 ARG A 6 0.158 -15.531 -5.612 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -0.458 -17.178 -5.439 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -1.355 -16.755 -2.086 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -1.307 -17.865 -3.460 1.00 0.00 H new ATOM 109 N GLY A 7 -1.504 -11.479 0.854 1.00 0.00 N ATOM 110 CA GLY A 7 -0.788 -11.954 2.070 1.00 0.00 C ATOM 111 C GLY A 7 -0.781 -10.847 3.124 1.00 0.00 C ATOM 112 O GLY A 7 -0.733 -11.106 4.311 1.00 0.00 O ATOM 0 H GLY A 7 -2.143 -10.698 1.004 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -1.275 -12.845 2.467 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.234 -12.235 1.816 1.00 0.00 H new ATOM 116 N GLY A 8 -0.829 -9.613 2.704 1.00 0.00 N ATOM 117 CA GLY A 8 -0.826 -8.493 3.685 1.00 0.00 C ATOM 118 C GLY A 8 -2.127 -8.519 4.487 1.00 0.00 C ATOM 119 O GLY A 8 -2.399 -9.449 5.221 1.00 0.00 O ATOM 0 H GLY A 8 -0.870 -9.332 1.724 1.00 0.00 H new ATOM 0 HA2 GLY A 8 0.029 -8.584 4.355 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -0.725 -7.540 3.166 1.00 0.00 H new ATOM 123 N ASN A 9 -2.934 -7.504 4.352 1.00 0.00 N ATOM 124 CA ASN A 9 -4.218 -7.466 5.107 1.00 0.00 C ATOM 125 C ASN A 9 -5.400 -7.504 4.134 1.00 0.00 C ATOM 126 O ASN A 9 -6.546 -7.436 4.530 1.00 0.00 O ATOM 127 CB ASN A 9 -4.198 -6.137 5.869 1.00 0.00 C ATOM 128 CG ASN A 9 -2.873 -5.981 6.621 1.00 0.00 C ATOM 129 OD1 ASN A 9 -1.922 -6.693 6.367 1.00 0.00 O ATOM 130 ND2 ASN A 9 -2.770 -5.066 7.543 1.00 0.00 N ATOM 0 H ASN A 9 -2.760 -6.698 3.751 1.00 0.00 H new ATOM 0 HA ASN A 9 -4.325 -8.318 5.779 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -4.330 -5.308 5.174 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -5.030 -6.099 6.572 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -1.892 -4.949 8.049 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -3.567 -4.467 7.758 1.00 0.00 H new ATOM 137 N SER A 10 -5.129 -7.607 2.859 1.00 0.00 N ATOM 138 CA SER A 10 -6.237 -7.644 1.860 1.00 0.00 C ATOM 139 C SER A 10 -6.782 -9.068 1.720 1.00 0.00 C ATOM 140 O SER A 10 -7.725 -9.313 0.993 1.00 0.00 O ATOM 141 CB SER A 10 -5.603 -7.178 0.550 1.00 0.00 C ATOM 142 OG SER A 10 -4.518 -8.033 0.219 1.00 0.00 O ATOM 0 H SER A 10 -4.189 -7.667 2.467 1.00 0.00 H new ATOM 0 HA SER A 10 -7.077 -7.015 2.153 1.00 0.00 H new ATOM 0 HB2 SER A 10 -6.344 -7.188 -0.249 1.00 0.00 H new ATOM 0 HB3 SER A 10 -5.253 -6.150 0.648 1.00 0.00 H new ATOM 0 HG SER A 10 -3.986 -7.625 -0.495 1.00 0.00 H new ATOM 148 N ASN A 11 -6.199 -10.005 2.412 1.00 0.00 N ATOM 149 CA ASN A 11 -6.684 -11.414 2.324 1.00 0.00 C ATOM 150 C ASN A 11 -6.888 -11.820 0.861 1.00 0.00 C ATOM 151 O ASN A 11 -7.815 -12.533 0.530 1.00 0.00 O ATOM 152 CB ASN A 11 -8.018 -11.419 3.070 1.00 0.00 C ATOM 153 CG ASN A 11 -8.471 -12.863 3.295 1.00 0.00 C ATOM 154 OD1 ASN A 11 -9.098 -13.456 2.441 1.00 0.00 O ATOM 155 ND2 ASN A 11 -8.177 -13.458 4.420 1.00 0.00 N ATOM 0 H ASN A 11 -5.406 -9.858 3.037 1.00 0.00 H new ATOM 0 HA ASN A 11 -5.972 -12.120 2.751 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -7.914 -10.906 4.026 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -8.769 -10.876 2.497 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -8.474 -14.420 4.581 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -7.650 -12.960 5.138 1.00 0.00 H new ATOM 162 N GLY A 12 -6.031 -11.376 -0.016 1.00 0.00 N ATOM 163 CA GLY A 12 -6.179 -11.745 -1.453 1.00 0.00 C ATOM 164 C GLY A 12 -6.980 -10.663 -2.180 1.00 0.00 C ATOM 165 O GLY A 12 -8.105 -10.878 -2.589 1.00 0.00 O ATOM 0 H GLY A 12 -5.236 -10.775 0.199 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -5.197 -11.856 -1.913 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -6.684 -12.707 -1.542 1.00 0.00 H new ATOM 169 N ALA A 13 -6.410 -9.502 -2.347 1.00 0.00 N ATOM 170 CA ALA A 13 -7.139 -8.406 -3.050 1.00 0.00 C ATOM 171 C ALA A 13 -6.139 -7.427 -3.673 1.00 0.00 C ATOM 172 O ALA A 13 -4.993 -7.364 -3.279 1.00 0.00 O ATOM 173 CB ALA A 13 -7.960 -7.715 -1.960 1.00 0.00 C ATOM 0 H ALA A 13 -5.471 -9.263 -2.028 1.00 0.00 H new ATOM 0 HA ALA A 13 -7.768 -8.777 -3.859 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -8.527 -6.894 -2.398 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -8.647 -8.433 -1.512 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -7.291 -7.326 -1.192 1.00 0.00 H new ATOM 179 N LEU A 14 -6.563 -6.663 -4.642 1.00 0.00 N ATOM 180 CA LEU A 14 -5.629 -5.693 -5.284 1.00 0.00 C ATOM 181 C LEU A 14 -5.514 -4.429 -4.430 1.00 0.00 C ATOM 182 O LEU A 14 -6.426 -4.063 -3.717 1.00 0.00 O ATOM 183 CB LEU A 14 -6.257 -5.369 -6.640 1.00 0.00 C ATOM 184 CG LEU A 14 -5.158 -5.281 -7.701 1.00 0.00 C ATOM 185 CD1 LEU A 14 -4.960 -6.654 -8.344 1.00 0.00 C ATOM 186 CD2 LEU A 14 -5.563 -4.268 -8.774 1.00 0.00 C ATOM 0 H LEU A 14 -7.512 -6.668 -5.016 1.00 0.00 H new ATOM 0 HA LEU A 14 -4.623 -6.099 -5.390 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -6.979 -6.139 -6.912 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -6.801 -4.426 -6.585 1.00 0.00 H new ATOM 0 HG LEU A 14 -4.227 -4.961 -7.234 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -4.177 -6.592 -9.100 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -4.670 -7.375 -7.580 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -5.891 -6.975 -8.811 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -4.780 -4.206 -9.530 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -6.494 -4.587 -9.242 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -5.704 -3.289 -8.316 1.00 0.00 H new ATOM 198 N CYS A 15 -4.396 -3.759 -4.497 1.00 0.00 N ATOM 199 CA CYS A 15 -4.221 -2.518 -3.687 1.00 0.00 C ATOM 200 C CYS A 15 -5.015 -1.365 -4.303 1.00 0.00 C ATOM 201 O CYS A 15 -5.604 -1.501 -5.357 1.00 0.00 O ATOM 202 CB CYS A 15 -2.727 -2.221 -3.742 1.00 0.00 C ATOM 203 SG CYS A 15 -2.304 -1.123 -2.374 1.00 0.00 S ATOM 0 H CYS A 15 -3.597 -4.016 -5.076 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.579 -2.640 -2.665 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.155 -3.146 -3.674 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.469 -1.756 -4.693 1.00 0.00 H new ATOM 208 N HIS A 16 -5.037 -0.223 -3.661 1.00 0.00 N ATOM 209 CA HIS A 16 -5.796 0.925 -4.235 1.00 0.00 C ATOM 210 C HIS A 16 -5.042 2.240 -4.003 1.00 0.00 C ATOM 211 O HIS A 16 -4.318 2.398 -3.039 1.00 0.00 O ATOM 212 CB HIS A 16 -7.163 0.901 -3.521 1.00 0.00 C ATOM 213 CG HIS A 16 -7.409 2.182 -2.762 1.00 0.00 C ATOM 214 ND1 HIS A 16 -7.435 3.417 -3.391 1.00 0.00 N ATOM 215 CD2 HIS A 16 -7.630 2.434 -1.431 1.00 0.00 C ATOM 216 CE1 HIS A 16 -7.661 4.348 -2.446 1.00 0.00 C ATOM 217 NE2 HIS A 16 -7.788 3.803 -1.234 1.00 0.00 N ATOM 0 H HIS A 16 -4.567 -0.039 -2.774 1.00 0.00 H new ATOM 0 HA HIS A 16 -5.920 0.847 -5.315 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -7.956 0.752 -4.254 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -7.202 0.056 -2.834 1.00 0.00 H new ATOM 0 HD1 HIS A 16 -7.306 3.589 -4.388 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -7.675 1.684 -0.655 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -7.731 5.407 -2.644 1.00 0.00 H new ATOM 225 N PHE A 17 -5.219 3.182 -4.885 1.00 0.00 N ATOM 226 CA PHE A 17 -4.528 4.497 -4.731 1.00 0.00 C ATOM 227 C PHE A 17 -5.379 5.612 -5.354 1.00 0.00 C ATOM 228 O PHE A 17 -6.208 5.349 -6.203 1.00 0.00 O ATOM 229 CB PHE A 17 -3.189 4.377 -5.476 1.00 0.00 C ATOM 230 CG PHE A 17 -3.310 3.410 -6.625 1.00 0.00 C ATOM 231 CD1 PHE A 17 -3.323 2.040 -6.371 1.00 0.00 C ATOM 232 CD2 PHE A 17 -3.408 3.883 -7.938 1.00 0.00 C ATOM 233 CE1 PHE A 17 -3.435 1.131 -7.429 1.00 0.00 C ATOM 234 CE2 PHE A 17 -3.520 2.978 -9.000 1.00 0.00 C ATOM 235 CZ PHE A 17 -3.535 1.601 -8.745 1.00 0.00 C ATOM 0 H PHE A 17 -5.814 3.100 -5.710 1.00 0.00 H new ATOM 0 HA PHE A 17 -4.374 4.742 -3.680 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -2.883 5.355 -5.847 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -2.413 4.040 -4.789 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -3.247 1.679 -5.356 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -3.397 4.945 -8.132 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -3.444 0.069 -7.231 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -3.595 3.341 -10.014 1.00 0.00 H new ATOM 0 HZ PHE A 17 -3.624 0.901 -9.563 1.00 0.00 H new ATOM 245 N PRO A 18 -5.139 6.830 -4.929 1.00 0.00 N ATOM 246 CA PRO A 18 -4.121 7.119 -3.889 1.00 0.00 C ATOM 247 C PRO A 18 -4.611 6.646 -2.519 1.00 0.00 C ATOM 248 O PRO A 18 -5.781 6.378 -2.329 1.00 0.00 O ATOM 249 CB PRO A 18 -4.035 8.648 -3.928 1.00 0.00 C ATOM 250 CG PRO A 18 -5.026 9.169 -4.987 1.00 0.00 C ATOM 251 CD PRO A 18 -5.868 7.987 -5.488 1.00 0.00 C ATOM 0 HA PRO A 18 -3.166 6.622 -4.059 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -4.273 9.065 -2.950 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -3.021 8.964 -4.171 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -5.669 9.938 -4.558 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -4.488 9.629 -5.816 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -6.895 8.035 -5.126 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -5.915 7.952 -6.576 1.00 0.00 H new ATOM 259 N PHE A 19 -3.733 6.539 -1.561 1.00 0.00 N ATOM 260 CA PHE A 19 -4.174 6.079 -0.213 1.00 0.00 C ATOM 261 C PHE A 19 -3.376 6.772 0.895 1.00 0.00 C ATOM 262 O PHE A 19 -2.161 6.734 0.922 1.00 0.00 O ATOM 263 CB PHE A 19 -3.933 4.569 -0.206 1.00 0.00 C ATOM 264 CG PHE A 19 -2.464 4.266 -0.006 1.00 0.00 C ATOM 265 CD1 PHE A 19 -1.523 4.648 -0.970 1.00 0.00 C ATOM 266 CD2 PHE A 19 -2.049 3.578 1.137 1.00 0.00 C ATOM 267 CE1 PHE A 19 -0.169 4.339 -0.790 1.00 0.00 C ATOM 268 CE2 PHE A 19 -0.694 3.273 1.320 1.00 0.00 C ATOM 269 CZ PHE A 19 0.245 3.651 0.355 1.00 0.00 C ATOM 0 H PHE A 19 -2.739 6.748 -1.650 1.00 0.00 H new ATOM 0 HA PHE A 19 -5.220 6.322 -0.024 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -4.517 4.106 0.589 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -4.275 4.136 -1.146 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -1.842 5.181 -1.853 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -2.774 3.281 1.880 1.00 0.00 H new ATOM 0 HE1 PHE A 19 0.555 4.632 -1.535 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -0.374 2.746 2.207 1.00 0.00 H new ATOM 0 HZ PHE A 19 1.289 3.412 0.494 1.00 0.00 H new ATOM 279 N LEU A 20 -4.062 7.403 1.811 1.00 0.00 N ATOM 280 CA LEU A 20 -3.369 8.104 2.930 1.00 0.00 C ATOM 281 C LEU A 20 -2.570 7.105 3.765 1.00 0.00 C ATOM 282 O LEU A 20 -3.128 6.312 4.493 1.00 0.00 O ATOM 283 CB LEU A 20 -4.493 8.712 3.768 1.00 0.00 C ATOM 284 CG LEU A 20 -3.913 9.745 4.738 1.00 0.00 C ATOM 285 CD1 LEU A 20 -3.013 10.715 3.971 1.00 0.00 C ATOM 286 CD2 LEU A 20 -5.055 10.521 5.398 1.00 0.00 C ATOM 0 H LEU A 20 -5.080 7.463 1.831 1.00 0.00 H new ATOM 0 HA LEU A 20 -2.667 8.857 2.573 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -5.230 9.183 3.118 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -5.011 7.929 4.322 1.00 0.00 H new ATOM 0 HG LEU A 20 -3.328 9.237 5.505 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -2.600 11.451 4.661 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -2.200 10.162 3.500 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -3.597 11.224 3.204 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -4.643 11.257 6.089 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -5.640 11.030 4.632 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -5.697 9.830 5.944 1.00 0.00 H new ATOM 298 N TYR A 21 -1.270 7.138 3.669 1.00 0.00 N ATOM 299 CA TYR A 21 -0.442 6.187 4.463 1.00 0.00 C ATOM 300 C TYR A 21 0.296 6.932 5.580 1.00 0.00 C ATOM 301 O TYR A 21 1.181 7.725 5.328 1.00 0.00 O ATOM 302 CB TYR A 21 0.549 5.591 3.461 1.00 0.00 C ATOM 303 CG TYR A 21 1.695 4.953 4.210 1.00 0.00 C ATOM 304 CD1 TYR A 21 1.434 4.056 5.253 1.00 0.00 C ATOM 305 CD2 TYR A 21 3.017 5.263 3.869 1.00 0.00 C ATOM 306 CE1 TYR A 21 2.494 3.469 5.953 1.00 0.00 C ATOM 307 CE2 TYR A 21 4.077 4.677 4.569 1.00 0.00 C ATOM 308 CZ TYR A 21 3.815 3.780 5.612 1.00 0.00 C ATOM 309 OH TYR A 21 4.862 3.203 6.303 1.00 0.00 O ATOM 0 H TYR A 21 -0.745 7.781 3.076 1.00 0.00 H new ATOM 0 HA TYR A 21 -1.044 5.416 4.944 1.00 0.00 H new ATOM 0 HB2 TYR A 21 0.050 4.850 2.836 1.00 0.00 H new ATOM 0 HB3 TYR A 21 0.923 6.369 2.796 1.00 0.00 H new ATOM 0 HD1 TYR A 21 0.414 3.817 5.517 1.00 0.00 H new ATOM 0 HD2 TYR A 21 3.219 5.955 3.065 1.00 0.00 H new ATOM 0 HE1 TYR A 21 2.293 2.776 6.756 1.00 0.00 H new ATOM 0 HE2 TYR A 21 5.097 4.916 4.305 1.00 0.00 H new ATOM 0 HH TYR A 21 5.712 3.526 5.938 1.00 0.00 H new ATOM 319 N ASN A 22 -0.062 6.687 6.811 1.00 0.00 N ATOM 320 CA ASN A 22 0.623 7.385 7.934 1.00 0.00 C ATOM 321 C ASN A 22 0.469 8.895 7.767 1.00 0.00 C ATOM 322 O ASN A 22 1.382 9.658 8.011 1.00 0.00 O ATOM 323 CB ASN A 22 2.093 6.978 7.822 1.00 0.00 C ATOM 324 CG ASN A 22 2.366 5.786 8.743 1.00 0.00 C ATOM 325 OD1 ASN A 22 1.478 5.007 9.028 1.00 0.00 O ATOM 326 ND2 ASN A 22 3.567 5.611 9.223 1.00 0.00 N ATOM 0 H ASN A 22 -0.797 6.036 7.086 1.00 0.00 H new ATOM 0 HA ASN A 22 0.207 7.121 8.907 1.00 0.00 H new ATOM 0 HB2 ASN A 22 2.331 6.716 6.791 1.00 0.00 H new ATOM 0 HB3 ASN A 22 2.735 7.816 8.094 1.00 0.00 H new ATOM 0 HD21 ASN A 22 3.760 4.820 9.837 1.00 0.00 H new ATOM 0 HD22 ASN A 22 4.312 6.265 8.984 1.00 0.00 H new ATOM 333 N ASN A 23 -0.688 9.328 7.346 1.00 0.00 N ATOM 334 CA ASN A 23 -0.925 10.785 7.146 1.00 0.00 C ATOM 335 C ASN A 23 -0.168 11.281 5.911 1.00 0.00 C ATOM 336 O ASN A 23 0.217 12.432 5.827 1.00 0.00 O ATOM 337 CB ASN A 23 -0.401 11.466 8.415 1.00 0.00 C ATOM 338 CG ASN A 23 -1.513 12.314 9.034 1.00 0.00 C ATOM 339 OD1 ASN A 23 -2.659 12.216 8.640 1.00 0.00 O ATOM 340 ND2 ASN A 23 -1.225 13.150 9.994 1.00 0.00 N ATOM 0 H ASN A 23 -1.485 8.729 7.130 1.00 0.00 H new ATOM 0 HA ASN A 23 -1.979 11.007 6.981 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -0.061 10.716 9.129 1.00 0.00 H new ATOM 0 HB3 ASN A 23 0.459 12.092 8.176 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -1.961 13.719 10.412 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -0.264 13.234 10.326 1.00 0.00 H new ATOM 347 N HIS A 24 0.043 10.424 4.947 1.00 0.00 N ATOM 348 CA HIS A 24 0.769 10.848 3.715 1.00 0.00 C ATOM 349 C HIS A 24 0.054 10.301 2.475 1.00 0.00 C ATOM 350 O HIS A 24 0.327 9.208 2.020 1.00 0.00 O ATOM 351 CB HIS A 24 2.167 10.243 3.844 1.00 0.00 C ATOM 352 CG HIS A 24 3.139 11.053 3.033 1.00 0.00 C ATOM 353 ND1 HIS A 24 4.512 11.099 3.021 1.00 0.00 N flip ATOM 354 CD2 HIS A 24 2.723 11.968 2.078 1.00 0.00 C flip ATOM 355 CE1 HIS A 24 4.942 12.025 2.075 1.00 0.00 C flip ATOM 356 NE2 HIS A 24 3.824 12.520 1.536 1.00 0.00 N flip ATOM 0 H HIS A 24 -0.256 9.449 4.960 1.00 0.00 H new ATOM 0 HA HIS A 24 0.810 11.932 3.609 1.00 0.00 H new ATOM 0 HB2 HIS A 24 2.473 10.228 4.890 1.00 0.00 H new ATOM 0 HB3 HIS A 24 2.161 9.209 3.498 1.00 0.00 H new ATOM 0 HD2 HIS A 24 1.700 12.196 1.816 1.00 0.00 H new ATOM 0 HE1 HIS A 24 5.961 12.287 1.829 1.00 0.00 H new ATOM 0 HE2 HIS A 24 3.807 13.229 0.803 1.00 0.00 H new ATOM 364 N ASN A 25 -0.868 11.049 1.933 1.00 0.00 N ATOM 365 CA ASN A 25 -1.614 10.573 0.731 1.00 0.00 C ATOM 366 C ASN A 25 -0.650 10.198 -0.398 1.00 0.00 C ATOM 367 O ASN A 25 -0.087 11.048 -1.058 1.00 0.00 O ATOM 368 CB ASN A 25 -2.490 11.755 0.316 1.00 0.00 C ATOM 369 CG ASN A 25 -3.928 11.505 0.777 1.00 0.00 C ATOM 370 OD1 ASN A 25 -4.308 10.387 1.067 1.00 0.00 O ATOM 371 ND2 ASN A 25 -4.729 12.537 0.838 1.00 0.00 N ATOM 0 H ASN A 25 -1.138 11.973 2.271 1.00 0.00 H new ATOM 0 HA ASN A 25 -2.201 9.680 0.946 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -2.110 12.677 0.756 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -2.460 11.883 -0.766 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -5.697 12.414 1.134 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -4.385 13.465 0.589 1.00 0.00 H new ATOM 377 N TYR A 26 -0.471 8.927 -0.633 1.00 0.00 N ATOM 378 CA TYR A 26 0.440 8.489 -1.728 1.00 0.00 C ATOM 379 C TYR A 26 -0.387 8.014 -2.925 1.00 0.00 C ATOM 380 O TYR A 26 -1.601 8.074 -2.913 1.00 0.00 O ATOM 381 CB TYR A 26 1.243 7.329 -1.140 1.00 0.00 C ATOM 382 CG TYR A 26 2.465 7.868 -0.436 1.00 0.00 C ATOM 383 CD1 TYR A 26 3.542 8.362 -1.180 1.00 0.00 C ATOM 384 CD2 TYR A 26 2.518 7.875 0.962 1.00 0.00 C ATOM 385 CE1 TYR A 26 4.674 8.862 -0.525 1.00 0.00 C ATOM 386 CE2 TYR A 26 3.649 8.375 1.618 1.00 0.00 C ATOM 387 CZ TYR A 26 4.727 8.869 0.874 1.00 0.00 C ATOM 388 OH TYR A 26 5.842 9.363 1.519 1.00 0.00 O ATOM 0 H TYR A 26 -0.917 8.172 -0.113 1.00 0.00 H new ATOM 0 HA TYR A 26 1.089 9.292 -2.077 1.00 0.00 H new ATOM 0 HB2 TYR A 26 0.627 6.764 -0.440 1.00 0.00 H new ATOM 0 HB3 TYR A 26 1.540 6.641 -1.931 1.00 0.00 H new ATOM 0 HD1 TYR A 26 3.500 8.358 -2.259 1.00 0.00 H new ATOM 0 HD2 TYR A 26 1.686 7.494 1.535 1.00 0.00 H new ATOM 0 HE1 TYR A 26 5.506 9.242 -1.099 1.00 0.00 H new ATOM 0 HE2 TYR A 26 3.690 8.380 2.697 1.00 0.00 H new ATOM 0 HH TYR A 26 5.594 9.659 2.420 1.00 0.00 H new ATOM 398 N THR A 27 0.253 7.541 -3.957 1.00 0.00 N ATOM 399 CA THR A 27 -0.513 7.064 -5.144 1.00 0.00 C ATOM 400 C THR A 27 0.277 5.983 -5.885 1.00 0.00 C ATOM 401 O THR A 27 0.099 5.766 -7.067 1.00 0.00 O ATOM 402 CB THR A 27 -0.691 8.302 -6.025 1.00 0.00 C ATOM 403 OG1 THR A 27 -1.013 9.419 -5.207 1.00 0.00 O ATOM 404 CG2 THR A 27 -1.818 8.062 -7.029 1.00 0.00 C ATOM 0 H THR A 27 1.267 7.464 -4.031 1.00 0.00 H new ATOM 0 HA THR A 27 -1.470 6.621 -4.867 1.00 0.00 H new ATOM 0 HB THR A 27 0.235 8.499 -6.565 1.00 0.00 H new ATOM 0 HG1 THR A 27 -1.126 10.214 -5.769 1.00 0.00 H new ATOM 0 HG21 THR A 27 -1.942 8.946 -7.655 1.00 0.00 H new ATOM 0 HG22 THR A 27 -1.571 7.205 -7.656 1.00 0.00 H new ATOM 0 HG23 THR A 27 -2.746 7.864 -6.493 1.00 0.00 H new ATOM 412 N ASP A 28 1.149 5.302 -5.195 1.00 0.00 N ATOM 413 CA ASP A 28 1.954 4.232 -5.847 1.00 0.00 C ATOM 414 C ASP A 28 2.574 3.331 -4.777 1.00 0.00 C ATOM 415 O ASP A 28 2.299 3.476 -3.602 1.00 0.00 O ATOM 416 CB ASP A 28 3.045 4.973 -6.622 1.00 0.00 C ATOM 417 CG ASP A 28 2.677 5.022 -8.107 1.00 0.00 C ATOM 418 OD1 ASP A 28 1.673 4.432 -8.469 1.00 0.00 O ATOM 419 OD2 ASP A 28 3.407 5.649 -8.859 1.00 0.00 O ATOM 0 H ASP A 28 1.339 5.441 -4.203 1.00 0.00 H new ATOM 0 HA ASP A 28 1.356 3.596 -6.500 1.00 0.00 H new ATOM 0 HB2 ASP A 28 3.159 5.984 -6.232 1.00 0.00 H new ATOM 0 HB3 ASP A 28 4.003 4.471 -6.491 1.00 0.00 H new ATOM 424 N CYS A 29 3.407 2.408 -5.165 1.00 0.00 N ATOM 425 CA CYS A 29 4.037 1.513 -4.150 1.00 0.00 C ATOM 426 C CYS A 29 5.138 2.275 -3.414 1.00 0.00 C ATOM 427 O CYS A 29 5.747 3.178 -3.954 1.00 0.00 O ATOM 428 CB CYS A 29 4.632 0.335 -4.930 1.00 0.00 C ATOM 429 SG CYS A 29 3.486 -0.185 -6.238 1.00 0.00 S ATOM 0 H CYS A 29 3.679 2.233 -6.132 1.00 0.00 H new ATOM 0 HA CYS A 29 3.317 1.167 -3.408 1.00 0.00 H new ATOM 0 HB2 CYS A 29 5.588 0.623 -5.366 1.00 0.00 H new ATOM 0 HB3 CYS A 29 4.828 -0.498 -4.254 1.00 0.00 H new ATOM 434 N THR A 30 5.402 1.922 -2.189 1.00 0.00 N ATOM 435 CA THR A 30 6.469 2.630 -1.428 1.00 0.00 C ATOM 436 C THR A 30 7.119 1.679 -0.425 1.00 0.00 C ATOM 437 O THR A 30 6.469 0.833 0.152 1.00 0.00 O ATOM 438 CB THR A 30 5.753 3.772 -0.704 1.00 0.00 C ATOM 439 OG1 THR A 30 6.691 4.496 0.080 1.00 0.00 O ATOM 440 CG2 THR A 30 4.657 3.204 0.204 1.00 0.00 C ATOM 0 H THR A 30 4.927 1.176 -1.681 1.00 0.00 H new ATOM 0 HA THR A 30 7.264 2.998 -2.077 1.00 0.00 H new ATOM 0 HB THR A 30 5.301 4.437 -1.439 1.00 0.00 H new ATOM 0 HG1 THR A 30 6.234 5.229 0.543 1.00 0.00 H new ATOM 0 HG21 THR A 30 4.150 4.021 0.717 1.00 0.00 H new ATOM 0 HG22 THR A 30 3.936 2.651 -0.398 1.00 0.00 H new ATOM 0 HG23 THR A 30 5.104 2.535 0.940 1.00 0.00 H new ATOM 448 N SER A 31 8.399 1.808 -0.214 1.00 0.00 N ATOM 449 CA SER A 31 9.091 0.909 0.750 1.00 0.00 C ATOM 450 C SER A 31 9.457 1.685 2.020 1.00 0.00 C ATOM 451 O SER A 31 10.368 1.326 2.740 1.00 0.00 O ATOM 452 CB SER A 31 10.353 0.446 0.023 1.00 0.00 C ATOM 453 OG SER A 31 11.393 1.391 0.230 1.00 0.00 O ATOM 0 H SER A 31 8.997 2.499 -0.668 1.00 0.00 H new ATOM 0 HA SER A 31 8.467 0.069 1.056 1.00 0.00 H new ATOM 0 HB2 SER A 31 10.659 -0.533 0.391 1.00 0.00 H new ATOM 0 HB3 SER A 31 10.152 0.338 -1.043 1.00 0.00 H new ATOM 0 HG SER A 31 12.203 1.093 -0.235 1.00 0.00 H new ATOM 459 N GLU A 32 8.755 2.753 2.295 1.00 0.00 N ATOM 460 CA GLU A 32 9.064 3.560 3.512 1.00 0.00 C ATOM 461 C GLU A 32 8.641 2.808 4.774 1.00 0.00 C ATOM 462 O GLU A 32 8.930 3.216 5.881 1.00 0.00 O ATOM 463 CB GLU A 32 8.249 4.843 3.354 1.00 0.00 C ATOM 464 CG GLU A 32 8.913 5.751 2.317 1.00 0.00 C ATOM 465 CD GLU A 32 9.566 6.941 3.021 1.00 0.00 C ATOM 466 OE1 GLU A 32 9.643 6.916 4.238 1.00 0.00 O ATOM 467 OE2 GLU A 32 9.978 7.860 2.331 1.00 0.00 O ATOM 0 H GLU A 32 7.981 3.101 1.729 1.00 0.00 H new ATOM 0 HA GLU A 32 10.131 3.762 3.610 1.00 0.00 H new ATOM 0 HB2 GLU A 32 7.232 4.603 3.044 1.00 0.00 H new ATOM 0 HB3 GLU A 32 8.177 5.360 4.311 1.00 0.00 H new ATOM 0 HG2 GLU A 32 9.662 5.192 1.755 1.00 0.00 H new ATOM 0 HG3 GLU A 32 8.172 6.102 1.599 1.00 0.00 H new ATOM 474 N GLY A 33 7.961 1.711 4.614 1.00 0.00 N ATOM 475 CA GLY A 33 7.520 0.926 5.800 1.00 0.00 C ATOM 476 C GLY A 33 8.182 -0.452 5.770 1.00 0.00 C ATOM 477 O GLY A 33 7.859 -1.326 6.549 1.00 0.00 O ATOM 0 H GLY A 33 7.690 1.321 3.711 1.00 0.00 H new ATOM 0 HA2 GLY A 33 7.787 1.451 6.717 1.00 0.00 H new ATOM 0 HA3 GLY A 33 6.435 0.821 5.798 1.00 0.00 H new ATOM 555 N MET A 38 11.923 -4.176 -1.224 1.00 0.00 N ATOM 556 CA MET A 38 10.662 -4.301 -2.010 1.00 0.00 C ATOM 557 C MET A 38 9.756 -3.093 -1.755 1.00 0.00 C ATOM 558 O MET A 38 10.095 -2.197 -1.008 1.00 0.00 O ATOM 559 CB MET A 38 10.003 -5.583 -1.502 1.00 0.00 C ATOM 560 CG MET A 38 10.076 -6.659 -2.587 1.00 0.00 C ATOM 561 SD MET A 38 11.662 -7.522 -2.474 1.00 0.00 S ATOM 562 CE MET A 38 11.147 -8.789 -1.289 1.00 0.00 C ATOM 0 HA MET A 38 10.847 -4.336 -3.084 1.00 0.00 H new ATOM 0 HB2 MET A 38 10.504 -5.929 -0.598 1.00 0.00 H new ATOM 0 HB3 MET A 38 8.964 -5.390 -1.236 1.00 0.00 H new ATOM 0 HG2 MET A 38 9.255 -7.367 -2.468 1.00 0.00 H new ATOM 0 HG3 MET A 38 9.966 -6.205 -3.572 1.00 0.00 H new ATOM 0 HE1 MET A 38 11.988 -9.447 -1.071 1.00 0.00 H new ATOM 0 HE2 MET A 38 10.812 -8.311 -0.368 1.00 0.00 H new ATOM 0 HE3 MET A 38 10.330 -9.373 -1.713 1.00 0.00 H new ATOM 572 N LYS A 39 8.605 -3.065 -2.371 1.00 0.00 N ATOM 573 CA LYS A 39 7.674 -1.919 -2.168 1.00 0.00 C ATOM 574 C LYS A 39 6.253 -2.436 -1.932 1.00 0.00 C ATOM 575 O LYS A 39 5.723 -3.202 -2.711 1.00 0.00 O ATOM 576 CB LYS A 39 7.747 -1.116 -3.466 1.00 0.00 C ATOM 577 CG LYS A 39 7.911 0.366 -3.138 1.00 0.00 C ATOM 578 CD LYS A 39 8.992 0.971 -4.036 1.00 0.00 C ATOM 579 CE LYS A 39 10.126 1.525 -3.171 1.00 0.00 C ATOM 580 NZ LYS A 39 10.657 2.690 -3.934 1.00 0.00 N ATOM 0 H LYS A 39 8.269 -3.788 -3.007 1.00 0.00 H new ATOM 0 HA LYS A 39 7.941 -1.313 -1.302 1.00 0.00 H new ATOM 0 HB2 LYS A 39 8.585 -1.460 -4.073 1.00 0.00 H new ATOM 0 HB3 LYS A 39 6.842 -1.272 -4.054 1.00 0.00 H new ATOM 0 HG2 LYS A 39 6.966 0.889 -3.286 1.00 0.00 H new ATOM 0 HG3 LYS A 39 8.183 0.489 -2.090 1.00 0.00 H new ATOM 0 HD2 LYS A 39 9.378 0.214 -4.718 1.00 0.00 H new ATOM 0 HD3 LYS A 39 8.567 1.766 -4.649 1.00 0.00 H new ATOM 0 HE2 LYS A 39 9.762 1.828 -2.189 1.00 0.00 H new ATOM 0 HE3 LYS A 39 10.900 0.775 -3.006 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 11.440 3.124 -3.404 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 11.002 2.369 -4.861 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 9.900 3.390 -4.070 1.00 0.00 H new ATOM 594 N TRP A 40 5.634 -2.023 -0.861 1.00 0.00 N ATOM 595 CA TRP A 40 4.245 -2.489 -0.574 1.00 0.00 C ATOM 596 C TRP A 40 3.242 -1.418 -1.011 1.00 0.00 C ATOM 597 O TRP A 40 3.601 -0.440 -1.634 1.00 0.00 O ATOM 598 CB TRP A 40 4.195 -2.685 0.944 1.00 0.00 C ATOM 599 CG TRP A 40 4.327 -1.358 1.616 1.00 0.00 C ATOM 600 CD1 TRP A 40 5.500 -0.747 1.897 1.00 0.00 C ATOM 601 CD2 TRP A 40 3.279 -0.469 2.098 1.00 0.00 C ATOM 602 NE1 TRP A 40 5.241 0.464 2.504 1.00 0.00 N ATOM 603 CE2 TRP A 40 3.887 0.680 2.654 1.00 0.00 C ATOM 604 CE3 TRP A 40 1.873 -0.544 2.104 1.00 0.00 C ATOM 605 CZ2 TRP A 40 3.133 1.718 3.193 1.00 0.00 C ATOM 606 CZ3 TRP A 40 1.109 0.501 2.650 1.00 0.00 C ATOM 607 CH2 TRP A 40 1.738 1.630 3.192 1.00 0.00 C ATOM 0 H TRP A 40 6.028 -1.383 -0.171 1.00 0.00 H new ATOM 0 HA TRP A 40 3.993 -3.406 -1.107 1.00 0.00 H new ATOM 0 HB2 TRP A 40 3.256 -3.159 1.231 1.00 0.00 H new ATOM 0 HB3 TRP A 40 4.998 -3.349 1.263 1.00 0.00 H new ATOM 0 HD1 TRP A 40 6.481 -1.143 1.681 1.00 0.00 H new ATOM 0 HE1 TRP A 40 5.962 1.119 2.805 1.00 0.00 H new ATOM 0 HE3 TRP A 40 1.379 -1.409 1.687 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 3.623 2.586 3.609 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 0.031 0.434 2.652 1.00 0.00 H new ATOM 0 HH2 TRP A 40 1.146 2.431 3.608 1.00 0.00 H new ATOM 618 N CYS A 41 1.990 -1.591 -0.695 1.00 0.00 N ATOM 619 CA CYS A 41 0.977 -0.571 -1.103 1.00 0.00 C ATOM 620 C CYS A 41 -0.285 -0.683 -0.235 1.00 0.00 C ATOM 621 O CYS A 41 -0.753 -1.763 0.058 1.00 0.00 O ATOM 622 CB CYS A 41 0.667 -0.901 -2.564 1.00 0.00 C ATOM 623 SG CYS A 41 -0.802 0.004 -3.088 1.00 0.00 S ATOM 0 H CYS A 41 1.623 -2.388 -0.175 1.00 0.00 H new ATOM 0 HA CYS A 41 1.341 0.449 -0.980 1.00 0.00 H new ATOM 0 HB2 CYS A 41 1.515 -0.635 -3.195 1.00 0.00 H new ATOM 0 HB3 CYS A 41 0.507 -1.973 -2.679 1.00 0.00 H new ATOM 628 N GLY A 42 -0.834 0.427 0.185 1.00 0.00 N ATOM 629 CA GLY A 42 -2.056 0.383 1.044 1.00 0.00 C ATOM 630 C GLY A 42 -3.300 0.098 0.197 1.00 0.00 C ATOM 631 O GLY A 42 -3.534 0.714 -0.828 1.00 0.00 O ATOM 0 H GLY A 42 -0.489 1.363 -0.029 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -1.944 -0.388 1.806 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -2.175 1.332 1.566 1.00 0.00 H new ATOM 635 N THR A 43 -4.104 -0.834 0.627 1.00 0.00 N ATOM 636 CA THR A 43 -5.336 -1.173 -0.141 1.00 0.00 C ATOM 637 C THR A 43 -6.537 -0.378 0.384 1.00 0.00 C ATOM 638 O THR A 43 -7.638 -0.502 -0.116 1.00 0.00 O ATOM 639 CB THR A 43 -5.545 -2.672 0.094 1.00 0.00 C ATOM 640 OG1 THR A 43 -6.087 -2.874 1.391 1.00 0.00 O ATOM 641 CG2 THR A 43 -4.207 -3.407 -0.023 1.00 0.00 C ATOM 0 H THR A 43 -3.961 -1.377 1.479 1.00 0.00 H new ATOM 0 HA THR A 43 -5.238 -0.930 -1.199 1.00 0.00 H new ATOM 0 HB THR A 43 -6.234 -3.063 -0.655 1.00 0.00 H new ATOM 0 HG1 THR A 43 -6.223 -3.833 1.543 1.00 0.00 H new ATOM 0 HG21 THR A 43 -4.361 -4.473 0.145 1.00 0.00 H new ATOM 0 HG22 THR A 43 -3.793 -3.253 -1.020 1.00 0.00 H new ATOM 0 HG23 THR A 43 -3.512 -3.019 0.722 1.00 0.00 H new ATOM 649 N THR A 44 -6.341 0.433 1.388 1.00 0.00 N ATOM 650 CA THR A 44 -7.478 1.225 1.938 1.00 0.00 C ATOM 651 C THR A 44 -7.338 2.704 1.564 1.00 0.00 C ATOM 652 O THR A 44 -6.291 3.151 1.141 1.00 0.00 O ATOM 653 CB THR A 44 -7.381 1.045 3.454 1.00 0.00 C ATOM 654 OG1 THR A 44 -6.091 0.554 3.792 1.00 0.00 O ATOM 655 CG2 THR A 44 -8.444 0.050 3.917 1.00 0.00 C ATOM 0 H THR A 44 -5.444 0.581 1.851 1.00 0.00 H new ATOM 0 HA THR A 44 -8.438 0.894 1.542 1.00 0.00 H new ATOM 0 HB THR A 44 -7.543 2.004 3.945 1.00 0.00 H new ATOM 0 HG1 THR A 44 -5.971 0.591 4.764 1.00 0.00 H new ATOM 0 HG21 THR A 44 -8.376 -0.079 4.997 1.00 0.00 H new ATOM 0 HG22 THR A 44 -9.433 0.428 3.658 1.00 0.00 H new ATOM 0 HG23 THR A 44 -8.282 -0.910 3.426 1.00 0.00 H new ATOM 663 N GLN A 45 -8.388 3.466 1.721 1.00 0.00 N ATOM 664 CA GLN A 45 -8.317 4.917 1.378 1.00 0.00 C ATOM 665 C GLN A 45 -7.874 5.728 2.599 1.00 0.00 C ATOM 666 O GLN A 45 -7.654 6.920 2.518 1.00 0.00 O ATOM 667 CB GLN A 45 -9.740 5.298 0.967 1.00 0.00 C ATOM 668 CG GLN A 45 -9.711 5.978 -0.403 1.00 0.00 C ATOM 669 CD GLN A 45 -9.878 7.488 -0.229 1.00 0.00 C ATOM 670 OE1 GLN A 45 -9.187 8.264 -0.860 1.00 0.00 O ATOM 671 NE2 GLN A 45 -10.771 7.942 0.607 1.00 0.00 N ATOM 0 H GLN A 45 -9.291 3.147 2.072 1.00 0.00 H new ATOM 0 HA GLN A 45 -7.597 5.119 0.585 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -10.370 4.409 0.930 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -10.177 5.968 1.708 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -8.769 5.762 -0.908 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -10.508 5.584 -1.033 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -11.351 7.291 1.137 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -10.889 8.948 0.731 1.00 0.00 H new ATOM 680 N ASN A 46 -7.739 5.088 3.728 1.00 0.00 N ATOM 681 CA ASN A 46 -7.306 5.819 4.954 1.00 0.00 C ATOM 682 C ASN A 46 -6.436 4.906 5.821 1.00 0.00 C ATOM 683 O ASN A 46 -6.871 4.389 6.828 1.00 0.00 O ATOM 684 CB ASN A 46 -8.602 6.178 5.684 1.00 0.00 C ATOM 685 CG ASN A 46 -8.326 7.288 6.700 1.00 0.00 C ATOM 686 OD1 ASN A 46 -7.215 7.434 7.169 1.00 0.00 O ATOM 687 ND2 ASN A 46 -9.296 8.082 7.062 1.00 0.00 N ATOM 0 H ASN A 46 -7.910 4.090 3.855 1.00 0.00 H new ATOM 0 HA ASN A 46 -6.715 6.705 4.723 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -9.356 6.505 4.968 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -9.002 5.299 6.190 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -9.121 8.825 7.739 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -10.229 7.960 6.668 1.00 0.00 H new ATOM 694 N TYR A 47 -5.209 4.701 5.428 1.00 0.00 N ATOM 695 CA TYR A 47 -4.304 3.816 6.217 1.00 0.00 C ATOM 696 C TYR A 47 -4.275 4.244 7.687 1.00 0.00 C ATOM 697 O TYR A 47 -4.198 3.426 8.581 1.00 0.00 O ATOM 698 CB TYR A 47 -2.928 4.004 5.583 1.00 0.00 C ATOM 699 CG TYR A 47 -2.035 2.862 5.988 1.00 0.00 C ATOM 700 CD1 TYR A 47 -1.747 2.653 7.339 1.00 0.00 C ATOM 701 CD2 TYR A 47 -1.503 2.009 5.014 1.00 0.00 C ATOM 702 CE1 TYR A 47 -0.925 1.592 7.723 1.00 0.00 C ATOM 703 CE2 TYR A 47 -0.680 0.942 5.396 1.00 0.00 C ATOM 704 CZ TYR A 47 -0.389 0.733 6.752 1.00 0.00 C ATOM 705 OH TYR A 47 0.421 -0.317 7.131 1.00 0.00 O ATOM 0 H TYR A 47 -4.792 5.109 4.591 1.00 0.00 H new ATOM 0 HA TYR A 47 -4.631 2.776 6.201 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -3.017 4.044 4.497 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -2.494 4.951 5.902 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -2.161 3.313 8.087 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -1.727 2.173 3.970 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -0.702 1.432 8.768 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -0.270 0.281 4.647 1.00 0.00 H new ATOM 0 HH TYR A 47 0.161 -0.624 8.025 1.00 0.00 H new ATOM 715 N ASP A 48 -4.330 5.518 7.946 1.00 0.00 N ATOM 716 CA ASP A 48 -4.299 5.982 9.362 1.00 0.00 C ATOM 717 C ASP A 48 -5.512 5.441 10.122 1.00 0.00 C ATOM 718 O ASP A 48 -5.431 5.112 11.289 1.00 0.00 O ATOM 719 CB ASP A 48 -4.353 7.508 9.282 1.00 0.00 C ATOM 720 CG ASP A 48 -3.106 8.099 9.941 1.00 0.00 C ATOM 721 OD1 ASP A 48 -3.050 8.104 11.160 1.00 0.00 O ATOM 722 OD2 ASP A 48 -2.228 8.537 9.215 1.00 0.00 O ATOM 0 H ASP A 48 -4.395 6.256 7.245 1.00 0.00 H new ATOM 0 HA ASP A 48 -3.412 5.634 9.891 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -4.412 7.826 8.241 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -5.250 7.877 9.780 1.00 0.00 H new ATOM 727 N ALA A 49 -6.639 5.347 9.470 1.00 0.00 N ATOM 728 CA ALA A 49 -7.857 4.828 10.156 1.00 0.00 C ATOM 729 C ALA A 49 -8.154 3.395 9.702 1.00 0.00 C ATOM 730 O ALA A 49 -9.145 2.805 10.084 1.00 0.00 O ATOM 731 CB ALA A 49 -8.984 5.771 9.729 1.00 0.00 C ATOM 0 H ALA A 49 -6.769 5.607 8.492 1.00 0.00 H new ATOM 0 HA ALA A 49 -7.738 4.798 11.239 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -9.918 5.455 10.194 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -8.747 6.787 10.044 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -9.091 5.743 8.645 1.00 0.00 H new ATOM 737 N ASP A 50 -7.302 2.829 8.888 1.00 0.00 N ATOM 738 CA ASP A 50 -7.538 1.433 8.411 1.00 0.00 C ATOM 739 C ASP A 50 -6.337 0.544 8.748 1.00 0.00 C ATOM 740 O ASP A 50 -6.468 -0.472 9.402 1.00 0.00 O ATOM 741 CB ASP A 50 -7.702 1.559 6.895 1.00 0.00 C ATOM 742 CG ASP A 50 -9.069 2.170 6.577 1.00 0.00 C ATOM 743 OD1 ASP A 50 -9.790 2.477 7.511 1.00 0.00 O ATOM 744 OD2 ASP A 50 -9.369 2.321 5.404 1.00 0.00 O ATOM 0 H ASP A 50 -6.454 3.271 8.533 1.00 0.00 H new ATOM 0 HA ASP A 50 -8.409 0.978 8.882 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -6.909 2.183 6.484 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -7.612 0.579 6.426 1.00 0.00 H new ATOM 749 N GLN A 51 -5.167 0.921 8.304 1.00 0.00 N ATOM 750 CA GLN A 51 -3.948 0.106 8.587 1.00 0.00 C ATOM 751 C GLN A 51 -3.965 -1.179 7.757 1.00 0.00 C ATOM 752 O GLN A 51 -3.667 -2.250 8.245 1.00 0.00 O ATOM 753 CB GLN A 51 -4.004 -0.219 10.081 1.00 0.00 C ATOM 754 CG GLN A 51 -2.648 0.094 10.714 1.00 0.00 C ATOM 755 CD GLN A 51 -2.846 0.469 12.184 1.00 0.00 C ATOM 756 OE1 GLN A 51 -3.139 -0.375 13.006 1.00 0.00 O ATOM 757 NE2 GLN A 51 -2.697 1.712 12.552 1.00 0.00 N ATOM 0 H GLN A 51 -5.002 1.764 7.754 1.00 0.00 H new ATOM 0 HA GLN A 51 -3.035 0.642 8.329 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -4.788 0.365 10.563 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -4.254 -1.270 10.228 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -1.989 -0.770 10.634 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -2.166 0.913 10.180 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -2.451 2.422 11.862 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -2.827 1.974 13.529 1.00 0.00 H new ATOM 766 N LYS A 52 -4.308 -1.075 6.504 1.00 0.00 N ATOM 767 CA LYS A 52 -4.341 -2.286 5.636 1.00 0.00 C ATOM 768 C LYS A 52 -3.360 -2.115 4.476 1.00 0.00 C ATOM 769 O LYS A 52 -3.516 -1.243 3.645 1.00 0.00 O ATOM 770 CB LYS A 52 -5.775 -2.367 5.116 1.00 0.00 C ATOM 771 CG LYS A 52 -6.750 -2.107 6.267 1.00 0.00 C ATOM 772 CD LYS A 52 -6.530 -3.148 7.365 1.00 0.00 C ATOM 773 CE LYS A 52 -7.846 -3.875 7.645 1.00 0.00 C ATOM 774 NZ LYS A 52 -8.828 -2.789 7.923 1.00 0.00 N ATOM 0 H LYS A 52 -4.567 -0.203 6.042 1.00 0.00 H new ATOM 0 HA LYS A 52 -4.056 -3.191 6.173 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -5.928 -1.635 4.323 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -5.961 -3.350 4.682 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -6.599 -1.104 6.666 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -7.777 -2.155 5.906 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -5.766 -3.862 7.057 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -6.168 -2.665 8.273 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -8.154 -4.478 6.791 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -7.752 -4.551 8.495 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -9.503 -3.108 8.647 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -8.325 -1.946 8.266 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -9.342 -2.554 7.050 1.00 0.00 H new ATOM 788 N PHE A 53 -2.348 -2.935 4.412 1.00 0.00 N ATOM 789 CA PHE A 53 -1.366 -2.800 3.301 1.00 0.00 C ATOM 790 C PHE A 53 -1.266 -4.100 2.504 1.00 0.00 C ATOM 791 O PHE A 53 -1.882 -5.094 2.825 1.00 0.00 O ATOM 792 CB PHE A 53 -0.032 -2.489 3.978 1.00 0.00 C ATOM 793 CG PHE A 53 0.443 -3.706 4.736 1.00 0.00 C ATOM 794 CD1 PHE A 53 -0.069 -3.983 6.009 1.00 0.00 C ATOM 795 CD2 PHE A 53 1.396 -4.559 4.165 1.00 0.00 C ATOM 796 CE1 PHE A 53 0.371 -5.112 6.711 1.00 0.00 C ATOM 797 CE2 PHE A 53 1.837 -5.687 4.866 1.00 0.00 C ATOM 798 CZ PHE A 53 1.325 -5.964 6.139 1.00 0.00 C ATOM 0 H PHE A 53 -2.159 -3.687 5.075 1.00 0.00 H new ATOM 0 HA PHE A 53 -1.660 -2.022 2.597 1.00 0.00 H new ATOM 0 HB2 PHE A 53 0.708 -2.200 3.232 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -0.145 -1.645 4.658 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -0.804 -3.326 6.450 1.00 0.00 H new ATOM 0 HD2 PHE A 53 1.791 -4.346 3.183 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -0.025 -5.326 7.693 1.00 0.00 H new ATOM 0 HE2 PHE A 53 2.572 -6.344 4.425 1.00 0.00 H new ATOM 0 HZ PHE A 53 1.665 -6.834 6.680 1.00 0.00 H new ATOM 808 N GLY A 54 -0.479 -4.089 1.469 1.00 0.00 N ATOM 809 CA GLY A 54 -0.304 -5.306 0.633 1.00 0.00 C ATOM 810 C GLY A 54 1.077 -5.239 -0.011 1.00 0.00 C ATOM 811 O GLY A 54 1.973 -4.599 0.499 1.00 0.00 O ATOM 0 H GLY A 54 0.058 -3.278 1.162 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -0.397 -6.204 1.243 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -1.079 -5.358 -0.132 1.00 0.00 H new ATOM 815 N PHE A 55 1.267 -5.878 -1.128 1.00 0.00 N ATOM 816 CA PHE A 55 2.604 -5.821 -1.780 1.00 0.00 C ATOM 817 C PHE A 55 2.475 -5.263 -3.199 1.00 0.00 C ATOM 818 O PHE A 55 1.393 -5.166 -3.743 1.00 0.00 O ATOM 819 CB PHE A 55 3.098 -7.268 -1.811 1.00 0.00 C ATOM 820 CG PHE A 55 3.086 -7.839 -0.411 1.00 0.00 C ATOM 821 CD1 PHE A 55 4.115 -7.522 0.483 1.00 0.00 C ATOM 822 CD2 PHE A 55 2.047 -8.688 -0.010 1.00 0.00 C ATOM 823 CE1 PHE A 55 4.105 -8.054 1.779 1.00 0.00 C ATOM 824 CE2 PHE A 55 2.038 -9.219 1.286 1.00 0.00 C ATOM 825 CZ PHE A 55 3.066 -8.901 2.179 1.00 0.00 C ATOM 0 H PHE A 55 0.563 -6.433 -1.615 1.00 0.00 H new ATOM 0 HA PHE A 55 3.296 -5.171 -1.245 1.00 0.00 H new ATOM 0 HB2 PHE A 55 2.462 -7.866 -2.464 1.00 0.00 H new ATOM 0 HB3 PHE A 55 4.106 -7.310 -2.223 1.00 0.00 H new ATOM 0 HD1 PHE A 55 4.917 -6.867 0.174 1.00 0.00 H new ATOM 0 HD2 PHE A 55 1.253 -8.933 -0.700 1.00 0.00 H new ATOM 0 HE1 PHE A 55 4.899 -7.810 2.469 1.00 0.00 H new ATOM 0 HE2 PHE A 55 1.237 -9.874 1.596 1.00 0.00 H new ATOM 0 HZ PHE A 55 3.058 -9.310 3.179 1.00 0.00 H new ATOM 835 N CYS A 56 3.572 -4.888 -3.799 1.00 0.00 N ATOM 836 CA CYS A 56 3.513 -4.328 -5.182 1.00 0.00 C ATOM 837 C CYS A 56 4.396 -5.135 -6.146 1.00 0.00 C ATOM 838 O CYS A 56 5.372 -4.622 -6.657 1.00 0.00 O ATOM 839 CB CYS A 56 4.047 -2.903 -5.044 1.00 0.00 C ATOM 840 SG CYS A 56 4.020 -2.086 -6.658 1.00 0.00 S ATOM 0 H CYS A 56 4.506 -4.945 -3.393 1.00 0.00 H new ATOM 0 HA CYS A 56 2.503 -4.362 -5.590 1.00 0.00 H new ATOM 0 HB2 CYS A 56 3.440 -2.344 -4.332 1.00 0.00 H new ATOM 0 HB3 CYS A 56 5.064 -2.921 -4.651 1.00 0.00 H new ATOM 845 N PRO A 57 4.027 -6.373 -6.375 1.00 0.00 N ATOM 846 CA PRO A 57 4.799 -7.241 -7.297 1.00 0.00 C ATOM 847 C PRO A 57 4.790 -6.664 -8.717 1.00 0.00 C ATOM 848 O PRO A 57 3.972 -7.029 -9.537 1.00 0.00 O ATOM 849 CB PRO A 57 4.027 -8.561 -7.245 1.00 0.00 C ATOM 850 CG PRO A 57 2.827 -8.397 -6.292 1.00 0.00 C ATOM 851 CD PRO A 57 2.834 -6.971 -5.728 1.00 0.00 C ATOM 0 HA PRO A 57 5.849 -7.342 -7.021 1.00 0.00 H new ATOM 0 HB2 PRO A 57 3.682 -8.836 -8.242 1.00 0.00 H new ATOM 0 HB3 PRO A 57 4.677 -9.365 -6.899 1.00 0.00 H new ATOM 0 HG2 PRO A 57 1.895 -8.588 -6.823 1.00 0.00 H new ATOM 0 HG3 PRO A 57 2.887 -9.124 -5.482 1.00 0.00 H new ATOM 0 HD2 PRO A 57 1.922 -6.431 -5.981 1.00 0.00 H new ATOM 0 HD3 PRO A 57 2.917 -6.965 -4.641 1.00 0.00 H new