USER MOD reduce.3.24.130724 H: found=0, std=0, add=347, rem=0, adj=11 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 43 THR OG1 : rot -150:sc= -1.78! USER MOD Set 1.2: A 44 THR OG1 : rot 130:sc= -1.06 USER MOD Set 2.1: A 24 HIS : no HE2:sc= 0.00871 K(o=0.081,f=-1.2) USER MOD Set 2.2: A 26 TYR OH : rot 141:sc= 0.0727 USER MOD Set 3.1: A 5 THR OG1 : rot -53:sc= 1.05 USER MOD Set 3.2: A 10 SER OG : rot -140:sc= -2.67! USER MOD Single : A 4 GLN : amide:sc=-0.00751 X(o=-0.0075,f=-0.084) USER MOD Single : A 9 ASN : amide:sc= -2.79! C(o=-2.8!,f=-7.9!) USER MOD Single : A 11 ASN : amide:sc= -0.183 K(o=-0.18,f=-1.5!) USER MOD Single : A 16 HIS : no HD1:sc= -2.64 K(o=-2.6,f=-3.4!) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 ASN : amide:sc= -0.0198 K(o=-0.02,f=-0.98) USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 ASN : amide:sc= -1.8! C(o=-1.8!,f=-3.4!) USER MOD Single : A 27 THR OG1 : rot 180:sc= -0.38 USER MOD Single : A 30 THR OG1 : rot 180:sc= -0.172 USER MOD Single : A 31 SER OG : rot 180:sc= 0.00539 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 45 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 46 ASN : amide:sc= -2.31! X(o=-2.3!,f=-1.9) USER MOD Single : A 47 TYR OH : rot 30:sc= 0 USER MOD Single : A 51 GLN : amide:sc= -0.481 K(o=-0.48,f=-3.6!) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 38 N VAL A 3 -1.373 -3.195 -9.243 1.00 0.00 N ATOM 39 CA VAL A 3 -0.805 -3.564 -7.914 1.00 0.00 C ATOM 40 C VAL A 3 -1.658 -4.656 -7.261 1.00 0.00 C ATOM 41 O VAL A 3 -2.716 -4.392 -6.723 1.00 0.00 O ATOM 42 CB VAL A 3 -0.853 -2.279 -7.089 1.00 0.00 C ATOM 43 CG1 VAL A 3 0.018 -2.441 -5.842 1.00 0.00 C ATOM 44 CG2 VAL A 3 -0.328 -1.114 -7.931 1.00 0.00 C ATOM 0 HA VAL A 3 0.209 -3.957 -7.993 1.00 0.00 H new ATOM 0 HB VAL A 3 -1.881 -2.077 -6.789 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -0.016 -1.524 -5.253 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -0.355 -3.271 -5.243 1.00 0.00 H new ATOM 0 HG13 VAL A 3 1.047 -2.643 -6.140 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -0.362 -0.196 -7.344 1.00 0.00 H new ATOM 0 HG22 VAL A 3 0.701 -1.316 -8.230 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -0.948 -0.999 -8.820 1.00 0.00 H new ATOM 54 N GLN A 4 -1.208 -5.879 -7.307 1.00 0.00 N ATOM 55 CA GLN A 4 -1.991 -6.987 -6.692 1.00 0.00 C ATOM 56 C GLN A 4 -1.368 -7.398 -5.355 1.00 0.00 C ATOM 57 O GLN A 4 -0.181 -7.256 -5.143 1.00 0.00 O ATOM 58 CB GLN A 4 -1.905 -8.135 -7.698 1.00 0.00 C ATOM 59 CG GLN A 4 -3.315 -8.605 -8.060 1.00 0.00 C ATOM 60 CD GLN A 4 -3.476 -10.080 -7.682 1.00 0.00 C ATOM 61 OE1 GLN A 4 -2.663 -10.904 -8.048 1.00 0.00 O ATOM 62 NE2 GLN A 4 -4.498 -10.447 -6.958 1.00 0.00 N ATOM 0 H GLN A 4 -0.330 -6.159 -7.745 1.00 0.00 H new ATOM 0 HA GLN A 4 -3.022 -6.700 -6.486 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -1.378 -7.808 -8.594 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -1.333 -8.961 -7.275 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -4.056 -8.002 -7.536 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -3.491 -8.471 -9.127 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -5.181 -9.754 -6.651 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -4.614 -11.427 -6.699 1.00 0.00 H new ATOM 71 N THR A 5 -2.160 -7.907 -4.453 1.00 0.00 N ATOM 72 CA THR A 5 -1.613 -8.328 -3.130 1.00 0.00 C ATOM 73 C THR A 5 -2.347 -9.576 -2.634 1.00 0.00 C ATOM 74 O THR A 5 -3.550 -9.687 -2.755 1.00 0.00 O ATOM 75 CB THR A 5 -1.874 -7.146 -2.191 1.00 0.00 C ATOM 76 OG1 THR A 5 -3.234 -7.161 -1.784 1.00 0.00 O ATOM 77 CG2 THR A 5 -1.570 -5.831 -2.912 1.00 0.00 C ATOM 0 H THR A 5 -3.163 -8.050 -4.573 1.00 0.00 H new ATOM 0 HA THR A 5 -0.553 -8.576 -3.183 1.00 0.00 H new ATOM 0 HB THR A 5 -1.228 -7.231 -1.317 1.00 0.00 H new ATOM 0 HG1 THR A 5 -3.812 -7.194 -2.575 1.00 0.00 H new ATOM 0 HG21 THR A 5 -1.758 -4.995 -2.238 1.00 0.00 H new ATOM 0 HG22 THR A 5 -0.525 -5.819 -3.222 1.00 0.00 H new ATOM 0 HG23 THR A 5 -2.210 -5.741 -3.790 1.00 0.00 H new ATOM 85 N ARG A 6 -1.635 -10.517 -2.078 1.00 0.00 N ATOM 86 CA ARG A 6 -2.303 -11.753 -1.577 1.00 0.00 C ATOM 87 C ARG A 6 -1.562 -12.297 -0.353 1.00 0.00 C ATOM 88 O ARG A 6 -0.806 -13.244 -0.442 1.00 0.00 O ATOM 89 CB ARG A 6 -2.225 -12.746 -2.738 1.00 0.00 C ATOM 90 CG ARG A 6 -3.348 -13.775 -2.604 1.00 0.00 C ATOM 91 CD ARG A 6 -2.813 -15.021 -1.895 1.00 0.00 C ATOM 92 NE ARG A 6 -3.653 -15.153 -0.669 1.00 0.00 N ATOM 93 CZ ARG A 6 -3.323 -16.010 0.257 1.00 0.00 C ATOM 94 NH1 ARG A 6 -2.458 -15.678 1.176 1.00 0.00 N ATOM 95 NH2 ARG A 6 -3.859 -17.200 0.267 1.00 0.00 N ATOM 0 H ARG A 6 -0.624 -10.485 -1.949 1.00 0.00 H new ATOM 0 HA ARG A 6 -3.332 -11.569 -1.268 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -2.312 -12.219 -3.688 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -1.257 -13.246 -2.738 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -4.179 -13.351 -2.041 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -3.733 -14.040 -3.589 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -2.897 -15.904 -2.529 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -1.759 -14.910 -1.642 1.00 0.00 H new ATOM 0 HE ARG A 6 -4.485 -14.573 -0.555 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -2.040 -14.748 1.170 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -2.200 -16.349 1.900 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -4.536 -17.460 -0.450 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -3.600 -17.870 0.992 1.00 0.00 H new ATOM 109 N GLY A 7 -1.775 -11.706 0.791 1.00 0.00 N ATOM 110 CA GLY A 7 -1.085 -12.187 2.019 1.00 0.00 C ATOM 111 C GLY A 7 -0.990 -11.042 3.029 1.00 0.00 C ATOM 112 O GLY A 7 -0.845 -11.259 4.216 1.00 0.00 O ATOM 0 H GLY A 7 -2.398 -10.910 0.927 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -1.632 -13.025 2.452 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -0.088 -12.551 1.771 1.00 0.00 H new ATOM 116 N GLY A 8 -1.070 -9.825 2.568 1.00 0.00 N ATOM 117 CA GLY A 8 -0.984 -8.667 3.502 1.00 0.00 C ATOM 118 C GLY A 8 -2.216 -8.652 4.409 1.00 0.00 C ATOM 119 O GLY A 8 -2.493 -9.604 5.112 1.00 0.00 O ATOM 0 H GLY A 8 -1.191 -9.582 1.585 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -0.077 -8.737 4.103 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -0.922 -7.736 2.939 1.00 0.00 H new ATOM 123 N ASN A 9 -2.959 -7.579 4.399 1.00 0.00 N ATOM 124 CA ASN A 9 -4.174 -7.506 5.263 1.00 0.00 C ATOM 125 C ASN A 9 -5.431 -7.801 4.439 1.00 0.00 C ATOM 126 O ASN A 9 -6.540 -7.695 4.923 1.00 0.00 O ATOM 127 CB ASN A 9 -4.204 -6.070 5.786 1.00 0.00 C ATOM 128 CG ASN A 9 -2.889 -5.754 6.499 1.00 0.00 C ATOM 129 OD1 ASN A 9 -1.913 -6.461 6.342 1.00 0.00 O ATOM 130 ND2 ASN A 9 -2.823 -4.714 7.281 1.00 0.00 N ATOM 0 H ASN A 9 -2.779 -6.751 3.832 1.00 0.00 H new ATOM 0 HA ASN A 9 -4.147 -8.235 6.073 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -4.357 -5.375 4.960 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -5.041 -5.940 6.472 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -1.951 -4.492 7.762 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -3.643 -4.121 7.412 1.00 0.00 H new ATOM 137 N SER A 10 -5.268 -8.170 3.198 1.00 0.00 N ATOM 138 CA SER A 10 -6.458 -8.469 2.348 1.00 0.00 C ATOM 139 C SER A 10 -6.475 -9.948 1.959 1.00 0.00 C ATOM 140 O SER A 10 -7.437 -10.447 1.409 1.00 0.00 O ATOM 141 CB SER A 10 -6.292 -7.588 1.111 1.00 0.00 C ATOM 142 OG SER A 10 -5.730 -8.353 0.056 1.00 0.00 O ATOM 0 H SER A 10 -4.365 -8.278 2.736 1.00 0.00 H new ATOM 0 HA SER A 10 -7.396 -8.270 2.866 1.00 0.00 H new ATOM 0 HB2 SER A 10 -7.258 -7.184 0.807 1.00 0.00 H new ATOM 0 HB3 SER A 10 -5.649 -6.738 1.340 1.00 0.00 H new ATOM 0 HG SER A 10 -5.079 -7.808 -0.433 1.00 0.00 H new ATOM 148 N ASN A 11 -5.419 -10.651 2.247 1.00 0.00 N ATOM 149 CA ASN A 11 -5.363 -12.101 1.904 1.00 0.00 C ATOM 150 C ASN A 11 -5.971 -12.356 0.521 1.00 0.00 C ATOM 151 O ASN A 11 -6.593 -13.373 0.286 1.00 0.00 O ATOM 152 CB ASN A 11 -6.193 -12.794 2.984 1.00 0.00 C ATOM 153 CG ASN A 11 -5.264 -13.360 4.060 1.00 0.00 C ATOM 154 OD1 ASN A 11 -4.179 -13.820 3.763 1.00 0.00 O ATOM 155 ND2 ASN A 11 -5.647 -13.345 5.307 1.00 0.00 N ATOM 0 H ASN A 11 -4.586 -10.284 2.708 1.00 0.00 H new ATOM 0 HA ASN A 11 -4.338 -12.471 1.868 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -6.893 -12.087 3.429 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -6.786 -13.595 2.543 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -5.036 -13.719 6.033 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -6.558 -12.959 5.556 1.00 0.00 H new ATOM 162 N GLY A 12 -5.796 -11.447 -0.400 1.00 0.00 N ATOM 163 CA GLY A 12 -6.365 -11.655 -1.762 1.00 0.00 C ATOM 164 C GLY A 12 -7.176 -10.427 -2.182 1.00 0.00 C ATOM 165 O GLY A 12 -8.384 -10.482 -2.303 1.00 0.00 O ATOM 0 H GLY A 12 -5.286 -10.573 -0.269 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -5.562 -11.833 -2.477 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -7.000 -12.541 -1.769 1.00 0.00 H new ATOM 169 N ALA A 13 -6.523 -9.322 -2.410 1.00 0.00 N ATOM 170 CA ALA A 13 -7.256 -8.091 -2.828 1.00 0.00 C ATOM 171 C ALA A 13 -6.301 -7.129 -3.541 1.00 0.00 C ATOM 172 O ALA A 13 -5.266 -6.768 -3.017 1.00 0.00 O ATOM 173 CB ALA A 13 -7.770 -7.476 -1.528 1.00 0.00 C ATOM 0 H ALA A 13 -5.512 -9.216 -2.325 1.00 0.00 H new ATOM 0 HA ALA A 13 -8.068 -8.306 -3.523 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -8.322 -6.563 -1.751 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -8.428 -8.185 -1.026 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -6.927 -7.241 -0.879 1.00 0.00 H new ATOM 179 N LEU A 14 -6.639 -6.712 -4.731 1.00 0.00 N ATOM 180 CA LEU A 14 -5.747 -5.776 -5.474 1.00 0.00 C ATOM 181 C LEU A 14 -5.630 -4.447 -4.725 1.00 0.00 C ATOM 182 O LEU A 14 -6.615 -3.819 -4.392 1.00 0.00 O ATOM 183 CB LEU A 14 -6.423 -5.567 -6.829 1.00 0.00 C ATOM 184 CG LEU A 14 -5.354 -5.405 -7.912 1.00 0.00 C ATOM 185 CD1 LEU A 14 -5.630 -6.386 -9.053 1.00 0.00 C ATOM 186 CD2 LEU A 14 -5.386 -3.973 -8.451 1.00 0.00 C ATOM 0 H LEU A 14 -7.493 -6.979 -5.221 1.00 0.00 H new ATOM 0 HA LEU A 14 -4.737 -6.172 -5.580 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -7.066 -6.416 -7.062 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -7.061 -4.684 -6.797 1.00 0.00 H new ATOM 0 HG LEU A 14 -4.372 -5.611 -7.486 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -4.869 -6.271 -9.824 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -5.606 -7.406 -8.670 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -6.612 -6.181 -9.479 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -4.625 -3.857 -9.222 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -6.368 -3.766 -8.877 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -5.188 -3.274 -7.638 1.00 0.00 H new ATOM 198 N CYS A 15 -4.428 -4.015 -4.464 1.00 0.00 N ATOM 199 CA CYS A 15 -4.236 -2.725 -3.741 1.00 0.00 C ATOM 200 C CYS A 15 -4.925 -1.589 -4.501 1.00 0.00 C ATOM 201 O CYS A 15 -5.374 -1.762 -5.617 1.00 0.00 O ATOM 202 CB CYS A 15 -2.724 -2.513 -3.728 1.00 0.00 C ATOM 203 SG CYS A 15 -2.135 -2.428 -2.020 1.00 0.00 S ATOM 0 H CYS A 15 -3.568 -4.500 -4.720 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.660 -2.741 -2.737 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.228 -3.329 -4.254 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.471 -1.594 -4.256 1.00 0.00 H new ATOM 208 N HIS A 16 -5.004 -0.423 -3.918 1.00 0.00 N ATOM 209 CA HIS A 16 -5.654 0.714 -4.629 1.00 0.00 C ATOM 210 C HIS A 16 -4.884 2.011 -4.381 1.00 0.00 C ATOM 211 O HIS A 16 -4.088 2.122 -3.469 1.00 0.00 O ATOM 212 CB HIS A 16 -7.082 0.795 -4.067 1.00 0.00 C ATOM 213 CG HIS A 16 -7.548 2.229 -3.995 1.00 0.00 C ATOM 214 ND1 HIS A 16 -7.105 3.102 -3.014 1.00 0.00 N ATOM 215 CD2 HIS A 16 -8.404 2.955 -4.784 1.00 0.00 C ATOM 216 CE1 HIS A 16 -7.691 4.293 -3.238 1.00 0.00 C ATOM 217 NE2 HIS A 16 -8.493 4.258 -4.305 1.00 0.00 N ATOM 0 H HIS A 16 -4.649 -0.210 -2.986 1.00 0.00 H new ATOM 0 HA HIS A 16 -5.665 0.565 -5.709 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -7.759 0.219 -4.697 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -7.113 0.347 -3.074 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -8.929 2.573 -5.647 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -7.532 5.170 -2.629 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -9.051 5.022 -4.687 1.00 0.00 H new ATOM 225 N PHE A 17 -5.131 2.989 -5.198 1.00 0.00 N ATOM 226 CA PHE A 17 -4.438 4.300 -5.041 1.00 0.00 C ATOM 227 C PHE A 17 -5.340 5.435 -5.544 1.00 0.00 C ATOM 228 O PHE A 17 -6.207 5.212 -6.365 1.00 0.00 O ATOM 229 CB PHE A 17 -3.187 4.188 -5.913 1.00 0.00 C ATOM 230 CG PHE A 17 -2.137 3.371 -5.195 1.00 0.00 C ATOM 231 CD1 PHE A 17 -1.384 3.949 -4.166 1.00 0.00 C ATOM 232 CD2 PHE A 17 -1.915 2.039 -5.563 1.00 0.00 C ATOM 233 CE1 PHE A 17 -0.408 3.194 -3.504 1.00 0.00 C ATOM 234 CE2 PHE A 17 -0.938 1.283 -4.900 1.00 0.00 C ATOM 235 CZ PHE A 17 -0.186 1.861 -3.872 1.00 0.00 C ATOM 0 H PHE A 17 -5.788 2.940 -5.976 1.00 0.00 H new ATOM 0 HA PHE A 17 -4.195 4.520 -4.002 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -3.437 3.721 -6.866 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -2.798 5.181 -6.137 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -1.556 4.977 -3.883 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -2.496 1.594 -6.357 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.173 3.639 -2.710 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -0.766 0.255 -5.183 1.00 0.00 H new ATOM 0 HZ PHE A 17 0.567 1.279 -3.361 1.00 0.00 H new ATOM 245 N PRO A 18 -5.089 6.626 -5.061 1.00 0.00 N ATOM 246 CA PRO A 18 -4.023 6.869 -4.058 1.00 0.00 C ATOM 247 C PRO A 18 -4.478 6.378 -2.680 1.00 0.00 C ATOM 248 O PRO A 18 -5.645 6.113 -2.466 1.00 0.00 O ATOM 249 CB PRO A 18 -3.912 8.397 -4.066 1.00 0.00 C ATOM 250 CG PRO A 18 -4.944 8.959 -5.066 1.00 0.00 C ATOM 251 CD PRO A 18 -5.848 7.808 -5.522 1.00 0.00 C ATOM 0 HA PRO A 18 -3.085 6.359 -4.275 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -4.096 8.795 -3.068 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -2.905 8.702 -4.350 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -5.537 9.745 -4.598 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -4.439 9.407 -5.922 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -6.838 7.861 -5.068 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -5.993 7.805 -6.602 1.00 0.00 H new ATOM 259 N PHE A 19 -3.580 6.264 -1.737 1.00 0.00 N ATOM 260 CA PHE A 19 -4.001 5.801 -0.381 1.00 0.00 C ATOM 261 C PHE A 19 -3.286 6.598 0.716 1.00 0.00 C ATOM 262 O PHE A 19 -2.075 6.615 0.803 1.00 0.00 O ATOM 263 CB PHE A 19 -3.633 4.315 -0.331 1.00 0.00 C ATOM 264 CG PHE A 19 -2.176 4.123 0.023 1.00 0.00 C ATOM 265 CD1 PHE A 19 -1.168 4.583 -0.831 1.00 0.00 C ATOM 266 CD2 PHE A 19 -1.838 3.449 1.199 1.00 0.00 C ATOM 267 CE1 PHE A 19 0.177 4.365 -0.508 1.00 0.00 C ATOM 268 CE2 PHE A 19 -0.495 3.235 1.525 1.00 0.00 C ATOM 269 CZ PHE A 19 0.513 3.691 0.671 1.00 0.00 C ATOM 0 H PHE A 19 -2.586 6.468 -1.844 1.00 0.00 H new ATOM 0 HA PHE A 19 -5.067 5.952 -0.209 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -4.258 3.808 0.404 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -3.839 3.854 -1.297 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -1.427 5.106 -1.740 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -2.616 3.092 1.858 1.00 0.00 H new ATOM 0 HE1 PHE A 19 0.955 4.717 -1.169 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -0.237 2.717 2.437 1.00 0.00 H new ATOM 0 HZ PHE A 19 1.550 3.523 0.921 1.00 0.00 H new ATOM 279 N LEU A 20 -4.042 7.263 1.553 1.00 0.00 N ATOM 280 CA LEU A 20 -3.430 8.069 2.651 1.00 0.00 C ATOM 281 C LEU A 20 -2.717 7.162 3.647 1.00 0.00 C ATOM 282 O LEU A 20 -3.341 6.509 4.457 1.00 0.00 O ATOM 283 CB LEU A 20 -4.603 8.766 3.341 1.00 0.00 C ATOM 284 CG LEU A 20 -4.075 9.869 4.264 1.00 0.00 C ATOM 285 CD1 LEU A 20 -3.173 10.816 3.471 1.00 0.00 C ATOM 286 CD2 LEU A 20 -5.253 10.654 4.844 1.00 0.00 C ATOM 0 H LEU A 20 -5.061 7.282 1.522 1.00 0.00 H new ATOM 0 HA LEU A 20 -2.693 8.775 2.267 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -5.275 9.192 2.596 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -5.182 8.043 3.916 1.00 0.00 H new ATOM 0 HG LEU A 20 -3.502 9.419 5.074 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -2.799 11.599 4.130 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -2.333 10.258 3.058 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -3.743 11.267 2.659 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -4.879 11.439 5.501 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -5.826 11.102 4.033 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -5.894 9.981 5.412 1.00 0.00 H new ATOM 298 N TYR A 21 -1.416 7.123 3.607 1.00 0.00 N ATOM 299 CA TYR A 21 -0.674 6.265 4.569 1.00 0.00 C ATOM 300 C TYR A 21 -0.080 7.128 5.687 1.00 0.00 C ATOM 301 O TYR A 21 0.867 7.860 5.481 1.00 0.00 O ATOM 302 CB TYR A 21 0.438 5.606 3.752 1.00 0.00 C ATOM 303 CG TYR A 21 1.465 5.013 4.697 1.00 0.00 C ATOM 304 CD1 TYR A 21 1.073 4.595 5.976 1.00 0.00 C ATOM 305 CD2 TYR A 21 2.804 4.892 4.305 1.00 0.00 C ATOM 306 CE1 TYR A 21 2.017 4.059 6.860 1.00 0.00 C ATOM 307 CE2 TYR A 21 3.747 4.354 5.188 1.00 0.00 C ATOM 308 CZ TYR A 21 3.353 3.939 6.466 1.00 0.00 C ATOM 309 OH TYR A 21 4.284 3.411 7.338 1.00 0.00 O ATOM 0 H TYR A 21 -0.836 7.647 2.952 1.00 0.00 H new ATOM 0 HA TYR A 21 -1.318 5.523 5.041 1.00 0.00 H new ATOM 0 HB2 TYR A 21 0.023 4.828 3.112 1.00 0.00 H new ATOM 0 HB3 TYR A 21 0.909 6.340 3.098 1.00 0.00 H new ATOM 0 HD1 TYR A 21 0.041 4.687 6.280 1.00 0.00 H new ATOM 0 HD2 TYR A 21 3.109 5.214 3.320 1.00 0.00 H new ATOM 0 HE1 TYR A 21 1.713 3.738 7.846 1.00 0.00 H new ATOM 0 HE2 TYR A 21 4.779 4.259 4.884 1.00 0.00 H new ATOM 0 HH TYR A 21 5.164 3.397 6.908 1.00 0.00 H new ATOM 319 N ASN A 22 -0.631 7.050 6.866 1.00 0.00 N ATOM 320 CA ASN A 22 -0.098 7.866 7.992 1.00 0.00 C ATOM 321 C ASN A 22 -0.223 9.349 7.657 1.00 0.00 C ATOM 322 O ASN A 22 0.720 10.108 7.771 1.00 0.00 O ATOM 323 CB ASN A 22 1.370 7.461 8.119 1.00 0.00 C ATOM 324 CG ASN A 22 1.591 6.776 9.469 1.00 0.00 C ATOM 325 OD1 ASN A 22 0.992 7.151 10.457 1.00 0.00 O ATOM 326 ND2 ASN A 22 2.429 5.780 9.552 1.00 0.00 N ATOM 0 H ASN A 22 -1.427 6.457 7.098 1.00 0.00 H new ATOM 0 HA ASN A 22 -0.641 7.700 8.922 1.00 0.00 H new ATOM 0 HB2 ASN A 22 1.645 6.787 7.307 1.00 0.00 H new ATOM 0 HB3 ASN A 22 2.010 8.339 8.035 1.00 0.00 H new ATOM 0 HD21 ASN A 22 2.582 5.315 10.447 1.00 0.00 H new ATOM 0 HD22 ASN A 22 2.932 5.466 8.722 1.00 0.00 H new ATOM 333 N ASN A 23 -1.385 9.763 7.241 1.00 0.00 N ATOM 334 CA ASN A 23 -1.591 11.194 6.891 1.00 0.00 C ATOM 335 C ASN A 23 -0.700 11.585 5.709 1.00 0.00 C ATOM 336 O ASN A 23 -0.409 12.745 5.497 1.00 0.00 O ATOM 337 CB ASN A 23 -1.198 11.978 8.146 1.00 0.00 C ATOM 338 CG ASN A 23 -2.460 12.441 8.875 1.00 0.00 C ATOM 339 OD1 ASN A 23 -3.012 11.714 9.677 1.00 0.00 O ATOM 340 ND2 ASN A 23 -2.943 13.627 8.628 1.00 0.00 N ATOM 0 H ASN A 23 -2.206 9.168 7.128 1.00 0.00 H new ATOM 0 HA ASN A 23 -2.619 11.399 6.593 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -0.594 11.353 8.804 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -0.586 12.838 7.874 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -3.785 13.945 9.108 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -2.479 14.237 7.955 1.00 0.00 H new ATOM 347 N HIS A 24 -0.272 10.627 4.933 1.00 0.00 N ATOM 348 CA HIS A 24 0.592 10.952 3.761 1.00 0.00 C ATOM 349 C HIS A 24 -0.002 10.335 2.493 1.00 0.00 C ATOM 350 O HIS A 24 0.251 9.192 2.168 1.00 0.00 O ATOM 351 CB HIS A 24 1.953 10.335 4.080 1.00 0.00 C ATOM 352 CG HIS A 24 3.023 11.375 3.893 1.00 0.00 C ATOM 353 ND1 HIS A 24 3.605 11.625 2.660 1.00 0.00 N ATOM 354 CD2 HIS A 24 3.622 12.242 4.773 1.00 0.00 C ATOM 355 CE1 HIS A 24 4.509 12.607 2.830 1.00 0.00 C ATOM 356 NE2 HIS A 24 4.561 13.020 4.099 1.00 0.00 N ATOM 0 H HIS A 24 -0.482 9.637 5.058 1.00 0.00 H new ATOM 0 HA HIS A 24 0.672 12.025 3.588 1.00 0.00 H new ATOM 0 HB2 HIS A 24 1.966 9.963 5.104 1.00 0.00 H new ATOM 0 HB3 HIS A 24 2.141 9.482 3.428 1.00 0.00 H new ATOM 0 HD1 HIS A 24 3.388 11.151 1.783 1.00 0.00 H new ATOM 0 HD2 HIS A 24 3.399 12.311 5.828 1.00 0.00 H new ATOM 0 HE1 HIS A 24 5.119 13.012 2.036 1.00 0.00 H new ATOM 364 N ASN A 25 -0.799 11.082 1.784 1.00 0.00 N ATOM 365 CA ASN A 25 -1.428 10.543 0.545 1.00 0.00 C ATOM 366 C ASN A 25 -0.369 10.103 -0.465 1.00 0.00 C ATOM 367 O ASN A 25 0.344 10.911 -1.028 1.00 0.00 O ATOM 368 CB ASN A 25 -2.246 11.703 -0.018 1.00 0.00 C ATOM 369 CG ASN A 25 -3.735 11.443 0.215 1.00 0.00 C ATOM 370 OD1 ASN A 25 -4.172 10.310 0.283 1.00 0.00 O ATOM 371 ND2 ASN A 25 -4.511 12.486 0.334 1.00 0.00 N ATOM 0 H ASN A 25 -1.044 12.046 2.009 1.00 0.00 H new ATOM 0 HA ASN A 25 -2.039 9.665 0.754 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -1.950 12.636 0.462 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -2.049 11.816 -1.084 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -5.512 12.362 0.488 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -4.117 13.425 0.273 1.00 0.00 H new ATOM 377 N TYR A 26 -0.282 8.829 -0.717 1.00 0.00 N ATOM 378 CA TYR A 26 0.706 8.330 -1.709 1.00 0.00 C ATOM 379 C TYR A 26 -0.040 7.773 -2.922 1.00 0.00 C ATOM 380 O TYR A 26 -1.252 7.692 -2.931 1.00 0.00 O ATOM 381 CB TYR A 26 1.473 7.218 -0.993 1.00 0.00 C ATOM 382 CG TYR A 26 2.590 7.822 -0.177 1.00 0.00 C ATOM 383 CD1 TYR A 26 3.685 8.416 -0.819 1.00 0.00 C ATOM 384 CD2 TYR A 26 2.534 7.785 1.221 1.00 0.00 C ATOM 385 CE1 TYR A 26 4.722 8.974 -0.061 1.00 0.00 C ATOM 386 CE2 TYR A 26 3.571 8.343 1.978 1.00 0.00 C ATOM 387 CZ TYR A 26 4.664 8.937 1.338 1.00 0.00 C ATOM 388 OH TYR A 26 5.687 9.487 2.083 1.00 0.00 O ATOM 0 H TYR A 26 -0.855 8.109 -0.277 1.00 0.00 H new ATOM 0 HA TYR A 26 1.379 9.111 -2.063 1.00 0.00 H new ATOM 0 HB2 TYR A 26 0.800 6.655 -0.347 1.00 0.00 H new ATOM 0 HB3 TYR A 26 1.879 6.515 -1.720 1.00 0.00 H new ATOM 0 HD1 TYR A 26 3.729 8.443 -1.898 1.00 0.00 H new ATOM 0 HD2 TYR A 26 1.691 7.326 1.716 1.00 0.00 H new ATOM 0 HE1 TYR A 26 5.566 9.433 -0.555 1.00 0.00 H new ATOM 0 HE2 TYR A 26 3.527 8.315 3.057 1.00 0.00 H new ATOM 0 HH TYR A 26 5.313 9.943 2.866 1.00 0.00 H new ATOM 398 N THR A 27 0.666 7.389 -3.944 1.00 0.00 N ATOM 399 CA THR A 27 -0.018 6.837 -5.145 1.00 0.00 C ATOM 400 C THR A 27 0.855 5.758 -5.789 1.00 0.00 C ATOM 401 O THR A 27 0.743 5.470 -6.965 1.00 0.00 O ATOM 402 CB THR A 27 -0.186 8.028 -6.089 1.00 0.00 C ATOM 403 OG1 THR A 27 -0.703 9.134 -5.365 1.00 0.00 O ATOM 404 CG2 THR A 27 -1.152 7.655 -7.215 1.00 0.00 C ATOM 0 H THR A 27 1.683 7.432 -4.002 1.00 0.00 H new ATOM 0 HA THR A 27 -0.975 6.375 -4.904 1.00 0.00 H new ATOM 0 HB THR A 27 0.781 8.294 -6.516 1.00 0.00 H new ATOM 0 HG1 THR A 27 -0.810 9.899 -5.968 1.00 0.00 H new ATOM 0 HG21 THR A 27 -1.272 8.504 -7.888 1.00 0.00 H new ATOM 0 HG22 THR A 27 -0.753 6.806 -7.770 1.00 0.00 H new ATOM 0 HG23 THR A 27 -2.120 7.389 -6.791 1.00 0.00 H new ATOM 412 N ASP A 28 1.729 5.165 -5.024 1.00 0.00 N ATOM 413 CA ASP A 28 2.618 4.109 -5.580 1.00 0.00 C ATOM 414 C ASP A 28 3.078 3.171 -4.466 1.00 0.00 C ATOM 415 O ASP A 28 2.502 3.127 -3.397 1.00 0.00 O ATOM 416 CB ASP A 28 3.811 4.865 -6.166 1.00 0.00 C ATOM 417 CG ASP A 28 3.910 4.580 -7.666 1.00 0.00 C ATOM 418 OD1 ASP A 28 2.885 4.621 -8.326 1.00 0.00 O ATOM 419 OD2 ASP A 28 5.010 4.326 -8.130 1.00 0.00 O ATOM 0 H ASP A 28 1.866 5.368 -4.034 1.00 0.00 H new ATOM 0 HA ASP A 28 2.115 3.496 -6.328 1.00 0.00 H new ATOM 0 HB2 ASP A 28 3.696 5.935 -5.995 1.00 0.00 H new ATOM 0 HB3 ASP A 28 4.730 4.559 -5.666 1.00 0.00 H new ATOM 424 N CYS A 29 4.115 2.426 -4.709 1.00 0.00 N ATOM 425 CA CYS A 29 4.621 1.489 -3.663 1.00 0.00 C ATOM 426 C CYS A 29 5.544 2.246 -2.708 1.00 0.00 C ATOM 427 O CYS A 29 6.548 2.801 -3.111 1.00 0.00 O ATOM 428 CB CYS A 29 5.411 0.396 -4.404 1.00 0.00 C ATOM 429 SG CYS A 29 4.673 0.045 -6.025 1.00 0.00 S ATOM 0 H CYS A 29 4.637 2.422 -5.585 1.00 0.00 H new ATOM 0 HA CYS A 29 3.807 1.058 -3.080 1.00 0.00 H new ATOM 0 HB2 CYS A 29 6.446 0.714 -4.533 1.00 0.00 H new ATOM 0 HB3 CYS A 29 5.430 -0.514 -3.804 1.00 0.00 H new ATOM 434 N THR A 30 5.214 2.282 -1.449 1.00 0.00 N ATOM 435 CA THR A 30 6.075 3.011 -0.476 1.00 0.00 C ATOM 436 C THR A 30 6.926 2.023 0.327 1.00 0.00 C ATOM 437 O THR A 30 6.419 1.098 0.928 1.00 0.00 O ATOM 438 CB THR A 30 5.097 3.749 0.438 1.00 0.00 C ATOM 439 OG1 THR A 30 5.807 4.698 1.222 1.00 0.00 O ATOM 440 CG2 THR A 30 4.399 2.746 1.355 1.00 0.00 C ATOM 0 H THR A 30 4.386 1.839 -1.051 1.00 0.00 H new ATOM 0 HA THR A 30 6.768 3.694 -0.967 1.00 0.00 H new ATOM 0 HB THR A 30 4.351 4.264 -0.167 1.00 0.00 H new ATOM 0 HG1 THR A 30 5.181 5.173 1.807 1.00 0.00 H new ATOM 0 HG21 THR A 30 3.702 3.273 2.007 1.00 0.00 H new ATOM 0 HG22 THR A 30 3.854 2.020 0.752 1.00 0.00 H new ATOM 0 HG23 THR A 30 5.143 2.229 1.962 1.00 0.00 H new ATOM 448 N SER A 31 8.217 2.216 0.341 1.00 0.00 N ATOM 449 CA SER A 31 9.101 1.290 1.107 1.00 0.00 C ATOM 450 C SER A 31 9.547 1.954 2.413 1.00 0.00 C ATOM 451 O SER A 31 10.711 1.942 2.760 1.00 0.00 O ATOM 452 CB SER A 31 10.303 1.047 0.193 1.00 0.00 C ATOM 453 OG SER A 31 10.936 2.286 -0.093 1.00 0.00 O ATOM 0 H SER A 31 8.698 2.974 -0.144 1.00 0.00 H new ATOM 0 HA SER A 31 8.598 0.361 1.375 1.00 0.00 H new ATOM 0 HB2 SER A 31 11.008 0.368 0.673 1.00 0.00 H new ATOM 0 HB3 SER A 31 9.980 0.569 -0.732 1.00 0.00 H new ATOM 0 HG SER A 31 11.708 2.132 -0.677 1.00 0.00 H new ATOM 459 N GLU A 32 8.630 2.540 3.133 1.00 0.00 N ATOM 460 CA GLU A 32 9.003 3.213 4.412 1.00 0.00 C ATOM 461 C GLU A 32 8.969 2.217 5.571 1.00 0.00 C ATOM 462 O GLU A 32 9.328 2.534 6.686 1.00 0.00 O ATOM 463 CB GLU A 32 7.944 4.295 4.611 1.00 0.00 C ATOM 464 CG GLU A 32 8.106 5.376 3.540 1.00 0.00 C ATOM 465 CD GLU A 32 8.638 6.657 4.184 1.00 0.00 C ATOM 466 OE1 GLU A 32 8.002 7.142 5.104 1.00 0.00 O ATOM 467 OE2 GLU A 32 9.673 7.131 3.745 1.00 0.00 O ATOM 0 H GLU A 32 7.640 2.583 2.892 1.00 0.00 H new ATOM 0 HA GLU A 32 10.012 3.625 4.379 1.00 0.00 H new ATOM 0 HB2 GLU A 32 6.947 3.858 4.552 1.00 0.00 H new ATOM 0 HB3 GLU A 32 8.041 4.735 5.604 1.00 0.00 H new ATOM 0 HG2 GLU A 32 8.792 5.035 2.764 1.00 0.00 H new ATOM 0 HG3 GLU A 32 7.149 5.570 3.056 1.00 0.00 H new ATOM 474 N GLY A 33 8.537 1.015 5.316 1.00 0.00 N ATOM 475 CA GLY A 33 8.478 0.003 6.408 1.00 0.00 C ATOM 476 C GLY A 33 9.117 -1.306 5.940 1.00 0.00 C ATOM 477 O GLY A 33 8.782 -2.373 6.415 1.00 0.00 O ATOM 0 H GLY A 33 8.223 0.689 4.402 1.00 0.00 H new ATOM 0 HA2 GLY A 33 8.998 0.377 7.290 1.00 0.00 H new ATOM 0 HA3 GLY A 33 7.442 -0.171 6.698 1.00 0.00 H new ATOM 555 N MET A 38 12.036 -3.766 -2.560 1.00 0.00 N ATOM 556 CA MET A 38 10.652 -3.563 -3.080 1.00 0.00 C ATOM 557 C MET A 38 9.842 -2.713 -2.097 1.00 0.00 C ATOM 558 O MET A 38 10.364 -2.217 -1.119 1.00 0.00 O ATOM 559 CB MET A 38 10.062 -4.971 -3.186 1.00 0.00 C ATOM 560 CG MET A 38 10.071 -5.633 -1.807 1.00 0.00 C ATOM 561 SD MET A 38 10.690 -7.326 -1.953 1.00 0.00 S ATOM 562 CE MET A 38 9.138 -8.168 -1.560 1.00 0.00 C ATOM 0 HA MET A 38 10.639 -3.042 -4.037 1.00 0.00 H new ATOM 0 HB2 MET A 38 9.043 -4.922 -3.571 1.00 0.00 H new ATOM 0 HB3 MET A 38 10.641 -5.567 -3.891 1.00 0.00 H new ATOM 0 HG2 MET A 38 10.699 -5.063 -1.123 1.00 0.00 H new ATOM 0 HG3 MET A 38 9.065 -5.637 -1.388 1.00 0.00 H new ATOM 0 HE1 MET A 38 9.291 -9.247 -1.593 1.00 0.00 H new ATOM 0 HE2 MET A 38 8.809 -7.878 -0.562 1.00 0.00 H new ATOM 0 HE3 MET A 38 8.377 -7.887 -2.288 1.00 0.00 H new ATOM 572 N LYS A 39 8.571 -2.542 -2.344 1.00 0.00 N ATOM 573 CA LYS A 39 7.740 -1.721 -1.412 1.00 0.00 C ATOM 574 C LYS A 39 6.344 -2.331 -1.269 1.00 0.00 C ATOM 575 O LYS A 39 6.012 -3.320 -1.894 1.00 0.00 O ATOM 576 CB LYS A 39 7.640 -0.319 -2.030 1.00 0.00 C ATOM 577 CG LYS A 39 8.825 -0.049 -2.960 1.00 0.00 C ATOM 578 CD LYS A 39 8.864 1.436 -3.317 1.00 0.00 C ATOM 579 CE LYS A 39 10.216 1.770 -3.954 1.00 0.00 C ATOM 580 NZ LYS A 39 10.005 3.059 -4.678 1.00 0.00 N ATOM 0 H LYS A 39 8.073 -2.932 -3.145 1.00 0.00 H new ATOM 0 HA LYS A 39 8.189 -1.684 -0.419 1.00 0.00 H new ATOM 0 HB2 LYS A 39 6.707 -0.228 -2.586 1.00 0.00 H new ATOM 0 HB3 LYS A 39 7.614 0.431 -1.239 1.00 0.00 H new ATOM 0 HG2 LYS A 39 9.756 -0.342 -2.475 1.00 0.00 H new ATOM 0 HG3 LYS A 39 8.735 -0.649 -3.865 1.00 0.00 H new ATOM 0 HD2 LYS A 39 8.055 1.677 -4.007 1.00 0.00 H new ATOM 0 HD3 LYS A 39 8.711 2.041 -2.423 1.00 0.00 H new ATOM 0 HE2 LYS A 39 10.994 1.867 -3.197 1.00 0.00 H new ATOM 0 HE3 LYS A 39 10.534 0.983 -4.638 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 10.892 3.348 -5.139 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 9.265 2.936 -5.398 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 9.711 3.793 -4.002 1.00 0.00 H new ATOM 594 N TRP A 40 5.522 -1.734 -0.454 1.00 0.00 N ATOM 595 CA TRP A 40 4.139 -2.254 -0.263 1.00 0.00 C ATOM 596 C TRP A 40 3.136 -1.155 -0.603 1.00 0.00 C ATOM 597 O TRP A 40 3.506 -0.066 -0.993 1.00 0.00 O ATOM 598 CB TRP A 40 4.049 -2.618 1.220 1.00 0.00 C ATOM 599 CG TRP A 40 4.449 -1.432 2.033 1.00 0.00 C ATOM 600 CD1 TRP A 40 5.721 -1.098 2.341 1.00 0.00 C ATOM 601 CD2 TRP A 40 3.601 -0.415 2.640 1.00 0.00 C ATOM 602 NE1 TRP A 40 5.715 0.059 3.086 1.00 0.00 N ATOM 603 CE2 TRP A 40 4.430 0.520 3.302 1.00 0.00 C ATOM 604 CE3 TRP A 40 2.208 -0.214 2.679 1.00 0.00 C ATOM 605 CZ2 TRP A 40 3.899 1.617 3.975 1.00 0.00 C ATOM 606 CZ3 TRP A 40 1.670 0.891 3.359 1.00 0.00 C ATOM 607 CH2 TRP A 40 2.514 1.805 4.005 1.00 0.00 C ATOM 0 H TRP A 40 5.749 -0.903 0.092 1.00 0.00 H new ATOM 0 HA TRP A 40 3.920 -3.111 -0.900 1.00 0.00 H new ATOM 0 HB2 TRP A 40 3.033 -2.923 1.472 1.00 0.00 H new ATOM 0 HB3 TRP A 40 4.700 -3.464 1.441 1.00 0.00 H new ATOM 0 HD1 TRP A 40 6.602 -1.651 2.049 1.00 0.00 H new ATOM 0 HE1 TRP A 40 6.555 0.520 3.436 1.00 0.00 H new ATOM 0 HE3 TRP A 40 1.550 -0.913 2.184 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 4.553 2.319 4.471 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 0.600 1.037 3.384 1.00 0.00 H new ATOM 0 HH2 TRP A 40 2.095 2.653 4.525 1.00 0.00 H new ATOM 618 N CYS A 41 1.872 -1.422 -0.460 1.00 0.00 N ATOM 619 CA CYS A 41 0.862 -0.372 -0.781 1.00 0.00 C ATOM 620 C CYS A 41 -0.290 -0.409 0.230 1.00 0.00 C ATOM 621 O CYS A 41 -0.228 -1.090 1.230 1.00 0.00 O ATOM 622 CB CYS A 41 0.360 -0.731 -2.177 1.00 0.00 C ATOM 623 SG CYS A 41 -0.126 -2.473 -2.203 1.00 0.00 S ATOM 0 H CYS A 41 1.493 -2.312 -0.138 1.00 0.00 H new ATOM 0 HA CYS A 41 1.283 0.633 -0.739 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -0.488 -0.100 -2.445 1.00 0.00 H new ATOM 0 HB3 CYS A 41 1.140 -0.547 -2.916 1.00 0.00 H new ATOM 628 N GLY A 42 -1.343 0.315 -0.017 1.00 0.00 N ATOM 629 CA GLY A 42 -2.482 0.304 0.944 1.00 0.00 C ATOM 630 C GLY A 42 -3.749 -0.172 0.237 1.00 0.00 C ATOM 631 O GLY A 42 -4.046 0.232 -0.870 1.00 0.00 O ATOM 0 H GLY A 42 -1.466 0.910 -0.836 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -2.255 -0.352 1.784 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -2.635 1.303 1.352 1.00 0.00 H new ATOM 635 N THR A 43 -4.501 -1.025 0.873 1.00 0.00 N ATOM 636 CA THR A 43 -5.756 -1.523 0.240 1.00 0.00 C ATOM 637 C THR A 43 -6.931 -0.612 0.610 1.00 0.00 C ATOM 638 O THR A 43 -8.019 -0.740 0.083 1.00 0.00 O ATOM 639 CB THR A 43 -5.964 -2.925 0.814 1.00 0.00 C ATOM 640 OG1 THR A 43 -6.169 -2.834 2.216 1.00 0.00 O ATOM 641 CG2 THR A 43 -4.731 -3.785 0.529 1.00 0.00 C ATOM 0 H THR A 43 -4.303 -1.399 1.801 1.00 0.00 H new ATOM 0 HA THR A 43 -5.692 -1.535 -0.848 1.00 0.00 H new ATOM 0 HB THR A 43 -6.836 -3.383 0.348 1.00 0.00 H new ATOM 0 HG1 THR A 43 -5.838 -3.648 2.649 1.00 0.00 H new ATOM 0 HG21 THR A 43 -4.881 -4.784 0.939 1.00 0.00 H new ATOM 0 HG22 THR A 43 -4.577 -3.854 -0.548 1.00 0.00 H new ATOM 0 HG23 THR A 43 -3.855 -3.331 0.993 1.00 0.00 H new ATOM 649 N THR A 44 -6.723 0.305 1.517 1.00 0.00 N ATOM 650 CA THR A 44 -7.826 1.219 1.926 1.00 0.00 C ATOM 651 C THR A 44 -7.550 2.642 1.431 1.00 0.00 C ATOM 652 O THR A 44 -6.640 2.878 0.659 1.00 0.00 O ATOM 653 CB THR A 44 -7.822 1.172 3.454 1.00 0.00 C ATOM 654 OG1 THR A 44 -6.588 0.636 3.911 1.00 0.00 O ATOM 655 CG2 THR A 44 -8.973 0.289 3.939 1.00 0.00 C ATOM 0 H THR A 44 -5.834 0.460 1.993 1.00 0.00 H new ATOM 0 HA THR A 44 -8.788 0.922 1.507 1.00 0.00 H new ATOM 0 HB THR A 44 -7.946 2.181 3.848 1.00 0.00 H new ATOM 0 HG1 THR A 44 -6.209 1.225 4.596 1.00 0.00 H new ATOM 0 HG21 THR A 44 -8.971 0.255 5.028 1.00 0.00 H new ATOM 0 HG22 THR A 44 -9.920 0.702 3.591 1.00 0.00 H new ATOM 0 HG23 THR A 44 -8.849 -0.719 3.544 1.00 0.00 H new ATOM 663 N GLN A 45 -8.332 3.594 1.867 1.00 0.00 N ATOM 664 CA GLN A 45 -8.120 5.002 1.421 1.00 0.00 C ATOM 665 C GLN A 45 -7.607 5.859 2.585 1.00 0.00 C ATOM 666 O GLN A 45 -6.878 6.812 2.393 1.00 0.00 O ATOM 667 CB GLN A 45 -9.498 5.483 0.971 1.00 0.00 C ATOM 668 CG GLN A 45 -9.523 5.624 -0.552 1.00 0.00 C ATOM 669 CD GLN A 45 -10.787 6.376 -0.973 1.00 0.00 C ATOM 670 OE1 GLN A 45 -11.887 5.922 -0.729 1.00 0.00 O ATOM 671 NE2 GLN A 45 -10.676 7.515 -1.599 1.00 0.00 N ATOM 0 H GLN A 45 -9.109 3.457 2.513 1.00 0.00 H new ATOM 0 HA GLN A 45 -7.379 5.075 0.625 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -10.263 4.777 1.293 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -9.730 6.440 1.438 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -8.637 6.160 -0.893 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -9.500 4.640 -1.020 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -9.752 7.896 -1.804 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -11.513 8.024 -1.883 1.00 0.00 H new ATOM 680 N ASN A 46 -7.983 5.524 3.789 1.00 0.00 N ATOM 681 CA ASN A 46 -7.525 6.306 4.965 1.00 0.00 C ATOM 682 C ASN A 46 -6.706 5.404 5.888 1.00 0.00 C ATOM 683 O ASN A 46 -7.108 5.093 6.990 1.00 0.00 O ATOM 684 CB ASN A 46 -8.804 6.776 5.671 1.00 0.00 C ATOM 685 CG ASN A 46 -9.940 5.763 5.480 1.00 0.00 C ATOM 686 OD1 ASN A 46 -10.275 5.031 6.390 1.00 0.00 O ATOM 687 ND2 ASN A 46 -10.549 5.693 4.328 1.00 0.00 N ATOM 0 H ASN A 46 -8.592 4.736 4.007 1.00 0.00 H new ATOM 0 HA ASN A 46 -6.895 7.149 4.682 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -8.608 6.912 6.735 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -9.106 7.746 5.276 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -11.306 5.024 4.191 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -10.268 6.308 3.564 1.00 0.00 H new ATOM 694 N TYR A 47 -5.565 4.977 5.434 1.00 0.00 N ATOM 695 CA TYR A 47 -4.705 4.085 6.259 1.00 0.00 C ATOM 696 C TYR A 47 -4.691 4.537 7.724 1.00 0.00 C ATOM 697 O TYR A 47 -4.648 3.733 8.634 1.00 0.00 O ATOM 698 CB TYR A 47 -3.317 4.231 5.644 1.00 0.00 C ATOM 699 CG TYR A 47 -2.442 3.088 6.089 1.00 0.00 C ATOM 700 CD1 TYR A 47 -2.192 2.890 7.450 1.00 0.00 C ATOM 701 CD2 TYR A 47 -1.883 2.226 5.139 1.00 0.00 C ATOM 702 CE1 TYR A 47 -1.383 1.828 7.864 1.00 0.00 C ATOM 703 CE2 TYR A 47 -1.073 1.163 5.551 1.00 0.00 C ATOM 704 CZ TYR A 47 -0.823 0.962 6.916 1.00 0.00 C ATOM 705 OH TYR A 47 -0.025 -0.086 7.325 1.00 0.00 O ATOM 0 H TYR A 47 -5.186 5.210 4.516 1.00 0.00 H new ATOM 0 HA TYR A 47 -5.060 3.055 6.261 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -3.390 4.244 4.557 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -2.873 5.180 5.945 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -2.624 3.557 8.181 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -2.077 2.382 4.088 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -1.190 1.675 8.915 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -0.640 0.498 4.819 1.00 0.00 H new ATOM 0 HH TYR A 47 -0.309 -0.386 8.214 1.00 0.00 H new ATOM 715 N ASP A 48 -4.717 5.813 7.965 1.00 0.00 N ATOM 716 CA ASP A 48 -4.696 6.295 9.374 1.00 0.00 C ATOM 717 C ASP A 48 -5.909 5.765 10.127 1.00 0.00 C ATOM 718 O ASP A 48 -5.809 5.245 11.221 1.00 0.00 O ATOM 719 CB ASP A 48 -4.754 7.819 9.273 1.00 0.00 C ATOM 720 CG ASP A 48 -6.098 8.283 8.713 1.00 0.00 C ATOM 721 OD1 ASP A 48 -6.296 8.153 7.516 1.00 0.00 O ATOM 722 OD2 ASP A 48 -6.909 8.759 9.491 1.00 0.00 O ATOM 0 H ASP A 48 -4.752 6.543 7.253 1.00 0.00 H new ATOM 0 HA ASP A 48 -3.812 5.956 9.914 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -4.596 8.258 10.258 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -3.947 8.175 8.632 1.00 0.00 H new ATOM 727 N ALA A 49 -7.049 5.908 9.539 1.00 0.00 N ATOM 728 CA ALA A 49 -8.306 5.432 10.190 1.00 0.00 C ATOM 729 C ALA A 49 -8.678 4.028 9.695 1.00 0.00 C ATOM 730 O ALA A 49 -9.728 3.507 10.013 1.00 0.00 O ATOM 731 CB ALA A 49 -9.371 6.440 9.768 1.00 0.00 C ATOM 0 H ALA A 49 -7.176 6.339 8.623 1.00 0.00 H new ATOM 0 HA ALA A 49 -8.203 5.365 11.273 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -10.329 6.162 10.206 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -9.089 7.434 10.115 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -9.457 6.445 8.681 1.00 0.00 H new ATOM 737 N ASP A 50 -7.829 3.414 8.919 1.00 0.00 N ATOM 738 CA ASP A 50 -8.143 2.047 8.407 1.00 0.00 C ATOM 739 C ASP A 50 -7.020 1.069 8.769 1.00 0.00 C ATOM 740 O ASP A 50 -7.242 0.067 9.418 1.00 0.00 O ATOM 741 CB ASP A 50 -8.246 2.208 6.889 1.00 0.00 C ATOM 742 CG ASP A 50 -9.653 1.820 6.429 1.00 0.00 C ATOM 743 OD1 ASP A 50 -10.140 0.796 6.880 1.00 0.00 O ATOM 744 OD2 ASP A 50 -10.218 2.553 5.635 1.00 0.00 O ATOM 0 H ASP A 50 -6.933 3.797 8.617 1.00 0.00 H new ATOM 0 HA ASP A 50 -9.060 1.646 8.839 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -8.031 3.239 6.606 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -7.504 1.580 6.395 1.00 0.00 H new ATOM 749 N GLN A 51 -5.817 1.356 8.348 1.00 0.00 N ATOM 750 CA GLN A 51 -4.666 0.455 8.655 1.00 0.00 C ATOM 751 C GLN A 51 -4.742 -0.812 7.802 1.00 0.00 C ATOM 752 O GLN A 51 -5.094 -1.875 8.276 1.00 0.00 O ATOM 753 CB GLN A 51 -4.782 0.118 10.143 1.00 0.00 C ATOM 754 CG GLN A 51 -3.484 0.511 10.849 1.00 0.00 C ATOM 755 CD GLN A 51 -3.798 1.477 11.993 1.00 0.00 C ATOM 756 OE1 GLN A 51 -4.948 1.718 12.302 1.00 0.00 O ATOM 757 NE2 GLN A 51 -2.816 2.046 12.638 1.00 0.00 N ATOM 0 H GLN A 51 -5.580 2.183 7.800 1.00 0.00 H new ATOM 0 HA GLN A 51 -3.711 0.930 8.432 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -5.625 0.649 10.584 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -4.973 -0.947 10.273 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -2.984 -0.377 11.236 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -2.800 0.979 10.141 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -1.850 1.844 12.379 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -3.014 2.693 13.401 1.00 0.00 H new ATOM 766 N LYS A 52 -4.409 -0.705 6.546 1.00 0.00 N ATOM 767 CA LYS A 52 -4.452 -1.895 5.651 1.00 0.00 C ATOM 768 C LYS A 52 -3.385 -1.758 4.562 1.00 0.00 C ATOM 769 O LYS A 52 -3.368 -0.799 3.816 1.00 0.00 O ATOM 770 CB LYS A 52 -5.852 -1.881 5.037 1.00 0.00 C ATOM 771 CG LYS A 52 -6.540 -3.222 5.301 1.00 0.00 C ATOM 772 CD LYS A 52 -7.484 -3.084 6.497 1.00 0.00 C ATOM 773 CE LYS A 52 -8.933 -3.131 6.010 1.00 0.00 C ATOM 774 NZ LYS A 52 -9.724 -3.535 7.207 1.00 0.00 N ATOM 0 H LYS A 52 -4.107 0.160 6.099 1.00 0.00 H new ATOM 0 HA LYS A 52 -4.255 -2.826 6.182 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -6.440 -1.069 5.464 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -5.788 -1.698 3.964 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -7.097 -3.537 4.419 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -5.795 -3.992 5.499 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -7.303 -3.887 7.212 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -7.294 -2.145 7.018 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -9.255 -2.161 5.632 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -9.054 -3.846 5.196 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -10.731 -3.590 6.955 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -9.399 -4.465 7.540 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -9.594 -2.832 7.962 1.00 0.00 H new ATOM 788 N PHE A 53 -2.491 -2.701 4.471 1.00 0.00 N ATOM 789 CA PHE A 53 -1.425 -2.612 3.434 1.00 0.00 C ATOM 790 C PHE A 53 -1.190 -3.979 2.784 1.00 0.00 C ATOM 791 O PHE A 53 -1.480 -5.012 3.354 1.00 0.00 O ATOM 792 CB PHE A 53 -0.175 -2.167 4.192 1.00 0.00 C ATOM 793 CG PHE A 53 0.341 -3.311 5.030 1.00 0.00 C ATOM 794 CD1 PHE A 53 -0.214 -3.565 6.289 1.00 0.00 C ATOM 795 CD2 PHE A 53 1.374 -4.117 4.543 1.00 0.00 C ATOM 796 CE1 PHE A 53 0.266 -4.627 7.063 1.00 0.00 C ATOM 797 CE2 PHE A 53 1.856 -5.179 5.317 1.00 0.00 C ATOM 798 CZ PHE A 53 1.302 -5.434 6.577 1.00 0.00 C ATOM 0 H PHE A 53 -2.451 -3.528 5.067 1.00 0.00 H new ATOM 0 HA PHE A 53 -1.692 -1.923 2.633 1.00 0.00 H new ATOM 0 HB2 PHE A 53 0.592 -1.842 3.490 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -0.407 -1.313 4.828 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -1.013 -2.942 6.663 1.00 0.00 H new ATOM 0 HD2 PHE A 53 1.800 -3.920 3.570 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -0.162 -4.824 8.035 1.00 0.00 H new ATOM 0 HE2 PHE A 53 2.655 -5.801 4.942 1.00 0.00 H new ATOM 0 HZ PHE A 53 1.674 -6.253 7.174 1.00 0.00 H new ATOM 808 N GLY A 54 -0.652 -3.986 1.600 1.00 0.00 N ATOM 809 CA GLY A 54 -0.372 -5.266 0.900 1.00 0.00 C ATOM 810 C GLY A 54 0.994 -5.151 0.227 1.00 0.00 C ATOM 811 O GLY A 54 1.869 -4.457 0.704 1.00 0.00 O ATOM 0 H GLY A 54 -0.391 -3.148 1.081 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -0.379 -6.096 1.607 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -1.145 -5.472 0.159 1.00 0.00 H new ATOM 815 N PHE A 55 1.189 -5.805 -0.880 1.00 0.00 N ATOM 816 CA PHE A 55 2.505 -5.703 -1.566 1.00 0.00 C ATOM 817 C PHE A 55 2.349 -4.951 -2.888 1.00 0.00 C ATOM 818 O PHE A 55 1.264 -4.842 -3.424 1.00 0.00 O ATOM 819 CB PHE A 55 2.943 -7.148 -1.809 1.00 0.00 C ATOM 820 CG PHE A 55 2.944 -7.900 -0.500 1.00 0.00 C ATOM 821 CD1 PHE A 55 1.788 -8.567 -0.075 1.00 0.00 C ATOM 822 CD2 PHE A 55 4.100 -7.932 0.288 1.00 0.00 C ATOM 823 CE1 PHE A 55 1.790 -9.265 1.139 1.00 0.00 C ATOM 824 CE2 PHE A 55 4.101 -8.631 1.502 1.00 0.00 C ATOM 825 CZ PHE A 55 2.945 -9.297 1.927 1.00 0.00 C ATOM 0 H PHE A 55 0.500 -6.402 -1.338 1.00 0.00 H new ATOM 0 HA PHE A 55 3.240 -5.156 -0.976 1.00 0.00 H new ATOM 0 HB2 PHE A 55 2.268 -7.630 -2.517 1.00 0.00 H new ATOM 0 HB3 PHE A 55 3.938 -7.168 -2.253 1.00 0.00 H new ATOM 0 HD1 PHE A 55 0.896 -8.543 -0.683 1.00 0.00 H new ATOM 0 HD2 PHE A 55 4.991 -7.418 -0.040 1.00 0.00 H new ATOM 0 HE1 PHE A 55 0.899 -9.779 1.467 1.00 0.00 H new ATOM 0 HE2 PHE A 55 4.993 -8.656 2.110 1.00 0.00 H new ATOM 0 HZ PHE A 55 2.945 -9.835 2.863 1.00 0.00 H new ATOM 835 N CYS A 56 3.418 -4.420 -3.414 1.00 0.00 N ATOM 836 CA CYS A 56 3.309 -3.665 -4.694 1.00 0.00 C ATOM 837 C CYS A 56 4.285 -4.213 -5.745 1.00 0.00 C ATOM 838 O CYS A 56 5.245 -3.555 -6.092 1.00 0.00 O ATOM 839 CB CYS A 56 3.682 -2.234 -4.326 1.00 0.00 C ATOM 840 SG CYS A 56 3.074 -1.104 -5.599 1.00 0.00 S ATOM 0 H CYS A 56 4.356 -4.475 -3.017 1.00 0.00 H new ATOM 0 HA CYS A 56 2.313 -3.744 -5.129 1.00 0.00 H new ATOM 0 HB2 CYS A 56 3.253 -1.973 -3.358 1.00 0.00 H new ATOM 0 HB3 CYS A 56 4.764 -2.142 -4.230 1.00 0.00 H new ATOM 845 N PRO A 57 4.002 -5.397 -6.229 1.00 0.00 N ATOM 846 CA PRO A 57 4.863 -6.023 -7.260 1.00 0.00 C ATOM 847 C PRO A 57 4.814 -5.212 -8.562 1.00 0.00 C ATOM 848 O PRO A 57 4.064 -5.521 -9.466 1.00 0.00 O ATOM 849 CB PRO A 57 4.215 -7.398 -7.448 1.00 0.00 C ATOM 850 CG PRO A 57 2.995 -7.504 -6.512 1.00 0.00 C ATOM 851 CD PRO A 57 2.823 -6.171 -5.774 1.00 0.00 C ATOM 0 HA PRO A 57 5.915 -6.077 -6.980 1.00 0.00 H new ATOM 0 HB2 PRO A 57 3.908 -7.532 -8.485 1.00 0.00 H new ATOM 0 HB3 PRO A 57 4.933 -8.187 -7.224 1.00 0.00 H new ATOM 0 HG2 PRO A 57 2.098 -7.737 -7.086 1.00 0.00 H new ATOM 0 HG3 PRO A 57 3.136 -8.316 -5.798 1.00 0.00 H new ATOM 0 HD2 PRO A 57 1.887 -5.678 -6.039 1.00 0.00 H new ATOM 0 HD3 PRO A 57 2.818 -6.304 -4.692 1.00 0.00 H new