USER MOD reduce.3.24.130724 H: found=0, std=0, add=343, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 344 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 6 GLN : amide:sc= 0.0477 X(o=0.096,f=0.32) USER MOD Set 1.2: A 36 TYR OH : rot 180:sc= 0.0481 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 36:sc= 1.24 USER MOD Single : A 9 ASN : amide:sc= 0.568 K(o=0.57,f=-4.9!) USER MOD Single : A 11 ASN : amide:sc= 0.0861 X(o=0.086,f=-0.04) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ -111:sc= 0.0364 (180deg=0) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 180:sc= 0.0104 USER MOD Single : A 33 SER OG : rot 102:sc= 1.32 USER MOD Single : A 34 LYS NZ :NH3+ 149:sc= 1.08 (180deg=0.486) USER MOD Single : A 41 TYR OH : rot 86:sc= -0.16 USER MOD ----------------------------------------------------------------- ATOM 13 N ILE A 2 -4.534 -5.168 0.370 1.00 10.00 N ATOM 14 CA ILE A 2 -3.859 -5.436 -0.903 1.00 10.00 C ATOM 15 C ILE A 2 -4.111 -6.877 -1.376 1.00 10.00 C ATOM 16 O ILE A 2 -4.334 -7.794 -0.580 1.00 10.00 O ATOM 17 CB ILE A 2 -2.342 -5.130 -0.831 1.00 10.00 C ATOM 18 CG1 ILE A 2 -1.642 -5.832 0.356 1.00 10.00 C ATOM 19 CG2 ILE A 2 -2.120 -3.609 -0.805 1.00 10.00 C ATOM 20 CD1 ILE A 2 -0.111 -5.808 0.275 1.00 10.00 C ATOM 0 HA ILE A 2 -4.290 -4.759 -1.641 1.00 10.00 H new ATOM 0 HB ILE A 2 -1.878 -5.541 -1.728 1.00 10.00 H new ATOM 0 HG12 ILE A 2 -1.955 -5.354 1.284 1.00 10.00 H new ATOM 0 HG13 ILE A 2 -1.978 -6.868 0.402 1.00 10.00 H new ATOM 0 HG21 ILE A 2 -1.052 -3.398 -0.754 1.00 10.00 H new ATOM 0 HG22 ILE A 2 -2.535 -3.165 -1.710 1.00 10.00 H new ATOM 0 HG23 ILE A 2 -2.616 -3.184 0.068 1.00 10.00 H new ATOM 0 HD11 ILE A 2 0.307 -6.319 1.142 1.00 10.00 H new ATOM 0 HD12 ILE A 2 0.213 -6.313 -0.635 1.00 10.00 H new ATOM 0 HD13 ILE A 2 0.236 -4.775 0.261 1.00 10.00 H new ATOM 32 N LYS A 3 -3.994 -7.061 -2.688 1.00 10.00 N ATOM 33 CA LYS A 3 -3.904 -8.330 -3.388 1.00 10.00 C ATOM 34 C LYS A 3 -2.526 -8.362 -4.045 1.00 10.00 C ATOM 35 O LYS A 3 -1.915 -7.316 -4.291 1.00 10.00 O ATOM 36 CB LYS A 3 -5.017 -8.418 -4.452 1.00 10.00 C ATOM 37 CG LYS A 3 -6.421 -8.578 -3.847 1.00 10.00 C ATOM 38 CD LYS A 3 -7.502 -8.567 -4.938 1.00 10.00 C ATOM 39 CE LYS A 3 -8.869 -8.907 -4.327 1.00 10.00 C ATOM 40 NZ LYS A 3 -9.978 -8.769 -5.304 1.00 10.00 N ATOM 0 H LYS A 3 -3.957 -6.270 -3.331 1.00 10.00 H new ATOM 0 HA LYS A 3 -4.030 -9.175 -2.711 1.00 10.00 H new ATOM 0 HB2 LYS A 3 -4.994 -7.519 -5.068 1.00 10.00 H new ATOM 0 HB3 LYS A 3 -4.814 -9.262 -5.112 1.00 10.00 H new ATOM 0 HG2 LYS A 3 -6.474 -9.512 -3.288 1.00 10.00 H new ATOM 0 HG3 LYS A 3 -6.608 -7.771 -3.138 1.00 10.00 H new ATOM 0 HD2 LYS A 3 -7.541 -7.587 -5.413 1.00 10.00 H new ATOM 0 HD3 LYS A 3 -7.253 -9.289 -5.716 1.00 10.00 H new ATOM 0 HE2 LYS A 3 -8.849 -9.928 -3.946 1.00 10.00 H new ATOM 0 HE3 LYS A 3 -9.056 -8.253 -3.475 1.00 10.00 H new ATOM 0 HZ1 LYS A 3 -10.879 -9.009 -4.843 1.00 10.00 H new ATOM 0 HZ2 LYS A 3 -10.017 -7.789 -5.649 1.00 10.00 H new ATOM 0 HZ3 LYS A 3 -9.817 -9.412 -6.105 1.00 10.00 H new ATOM 54 N LEU A 4 -2.060 -9.564 -4.371 1.00 10.00 N ATOM 55 CA LEU A 4 -0.873 -9.785 -5.188 1.00 10.00 C ATOM 56 C LEU A 4 -1.397 -10.426 -6.463 1.00 10.00 C ATOM 57 O LEU A 4 -2.181 -11.376 -6.393 1.00 10.00 O ATOM 58 CB LEU A 4 0.134 -10.697 -4.466 1.00 10.00 C ATOM 59 CG LEU A 4 0.678 -10.135 -3.138 1.00 10.00 C ATOM 60 CD1 LEU A 4 1.677 -11.122 -2.528 1.00 10.00 C ATOM 61 CD2 LEU A 4 1.358 -8.773 -3.314 1.00 10.00 C ATOM 0 H LEU A 4 -2.507 -10.429 -4.068 1.00 10.00 H new ATOM 0 HA LEU A 4 -0.333 -8.861 -5.393 1.00 10.00 H new ATOM 0 HB2 LEU A 4 -0.343 -11.657 -4.270 1.00 10.00 H new ATOM 0 HB3 LEU A 4 0.974 -10.889 -5.134 1.00 10.00 H new ATOM 0 HG LEU A 4 -0.175 -9.997 -2.474 1.00 10.00 H new ATOM 0 HD11 LEU A 4 2.059 -10.720 -1.589 1.00 10.00 H new ATOM 0 HD12 LEU A 4 1.180 -12.073 -2.340 1.00 10.00 H new ATOM 0 HD13 LEU A 4 2.505 -11.276 -3.220 1.00 10.00 H new ATOM 0 HD21 LEU A 4 1.723 -8.421 -2.349 1.00 10.00 H new ATOM 0 HD22 LEU A 4 2.195 -8.871 -4.005 1.00 10.00 H new ATOM 0 HD23 LEU A 4 0.640 -8.057 -3.713 1.00 10.00 H new ATOM 73 N VAL A 5 -1.030 -9.872 -7.616 1.00 10.00 N ATOM 74 CA VAL A 5 -1.748 -10.108 -8.864 1.00 10.00 C ATOM 75 C VAL A 5 -0.721 -10.274 -9.982 1.00 10.00 C ATOM 76 O VAL A 5 0.335 -9.638 -9.953 1.00 10.00 O ATOM 77 CB VAL A 5 -2.714 -8.927 -9.145 1.00 10.00 C ATOM 78 CG1 VAL A 5 -3.736 -9.290 -10.232 1.00 10.00 C ATOM 79 CG2 VAL A 5 -3.514 -8.454 -7.915 1.00 10.00 C ATOM 0 H VAL A 5 -0.228 -9.248 -7.711 1.00 10.00 H new ATOM 0 HA VAL A 5 -2.351 -11.014 -8.800 1.00 10.00 H new ATOM 0 HB VAL A 5 -2.056 -8.118 -9.462 1.00 10.00 H new ATOM 0 HG11 VAL A 5 -4.399 -8.442 -10.406 1.00 10.00 H new ATOM 0 HG12 VAL A 5 -3.213 -9.537 -11.156 1.00 10.00 H new ATOM 0 HG13 VAL A 5 -4.323 -10.149 -9.907 1.00 10.00 H new ATOM 0 HG21 VAL A 5 -4.164 -7.626 -8.200 1.00 10.00 H new ATOM 0 HG22 VAL A 5 -4.120 -9.277 -7.536 1.00 10.00 H new ATOM 0 HG23 VAL A 5 -2.825 -8.123 -7.138 1.00 10.00 H new ATOM 89 N GLN A 6 -1.042 -11.100 -10.978 1.00 10.00 N ATOM 90 CA GLN A 6 -0.313 -11.190 -12.232 1.00 10.00 C ATOM 91 C GLN A 6 -1.294 -11.581 -13.337 1.00 10.00 C ATOM 92 O GLN A 6 -2.254 -12.306 -13.065 1.00 10.00 O ATOM 93 CB GLN A 6 0.845 -12.202 -12.131 1.00 10.00 C ATOM 94 CG GLN A 6 0.461 -13.587 -11.575 1.00 10.00 C ATOM 95 CD GLN A 6 1.497 -14.649 -11.944 1.00 10.00 C ATOM 96 OE1 GLN A 6 1.215 -15.566 -12.711 1.00 10.00 O ATOM 97 NE2 GLN A 6 2.715 -14.556 -11.431 1.00 10.00 N ATOM 0 H GLN A 6 -1.836 -11.738 -10.929 1.00 10.00 H new ATOM 0 HA GLN A 6 0.133 -10.223 -12.466 1.00 10.00 H new ATOM 0 HB2 GLN A 6 1.278 -12.334 -13.122 1.00 10.00 H new ATOM 0 HB3 GLN A 6 1.623 -11.777 -11.497 1.00 10.00 H new ATOM 0 HG2 GLN A 6 0.367 -13.531 -10.491 1.00 10.00 H new ATOM 0 HG3 GLN A 6 -0.514 -13.878 -11.965 1.00 10.00 H new ATOM 0 HE21 GLN A 6 2.943 -13.792 -10.795 1.00 10.00 H new ATOM 0 HE22 GLN A 6 3.424 -15.248 -11.672 1.00 10.00 H new ATOM 106 N SER A 7 -1.045 -11.113 -14.563 1.00 10.00 N ATOM 107 CA SER A 7 -1.721 -11.476 -15.813 1.00 10.00 C ATOM 108 C SER A 7 -1.096 -10.656 -16.951 1.00 10.00 C ATOM 109 O SER A 7 -0.551 -9.578 -16.698 1.00 10.00 O ATOM 110 CB SER A 7 -3.235 -11.214 -15.743 1.00 10.00 C ATOM 111 OG SER A 7 -3.877 -12.300 -15.112 1.00 10.00 O ATOM 0 H SER A 7 -0.313 -10.420 -14.720 1.00 10.00 H new ATOM 0 HA SER A 7 -1.590 -12.544 -15.989 1.00 10.00 H new ATOM 0 HB2 SER A 7 -3.429 -10.294 -15.192 1.00 10.00 H new ATOM 0 HB3 SER A 7 -3.637 -11.075 -16.747 1.00 10.00 H new ATOM 0 HG SER A 7 -3.304 -12.649 -14.398 1.00 10.00 H new ATOM 117 N PRO A 8 -1.157 -11.117 -18.212 1.00 10.00 N ATOM 118 CA PRO A 8 -0.511 -10.429 -19.327 1.00 10.00 C ATOM 119 C PRO A 8 -1.177 -9.092 -19.682 1.00 10.00 C ATOM 120 O PRO A 8 -0.516 -8.223 -20.248 1.00 10.00 O ATOM 121 CB PRO A 8 -0.548 -11.421 -20.496 1.00 10.00 C ATOM 122 CG PRO A 8 -1.748 -12.313 -20.182 1.00 10.00 C ATOM 123 CD PRO A 8 -1.735 -12.381 -18.656 1.00 10.00 C ATOM 0 HA PRO A 8 0.510 -10.149 -19.066 1.00 10.00 H new ATOM 0 HB2 PRO A 8 -0.669 -10.909 -21.451 1.00 10.00 H new ATOM 0 HB3 PRO A 8 0.374 -11.999 -20.559 1.00 10.00 H new ATOM 0 HG2 PRO A 8 -2.678 -11.887 -20.559 1.00 10.00 H new ATOM 0 HG3 PRO A 8 -1.645 -13.301 -20.631 1.00 10.00 H new ATOM 0 HD2 PRO A 8 -2.742 -12.512 -18.261 1.00 10.00 H new ATOM 0 HD3 PRO A 8 -1.143 -13.227 -18.306 1.00 10.00 H new ATOM 131 N ASN A 9 -2.465 -8.909 -19.356 1.00 10.00 N ATOM 132 CA ASN A 9 -3.204 -7.692 -19.704 1.00 10.00 C ATOM 133 C ASN A 9 -2.711 -6.453 -18.945 1.00 10.00 C ATOM 134 O ASN A 9 -2.809 -5.353 -19.492 1.00 10.00 O ATOM 135 CB ASN A 9 -4.721 -7.877 -19.511 1.00 10.00 C ATOM 136 CG ASN A 9 -5.134 -8.068 -18.055 1.00 10.00 C ATOM 137 OD1 ASN A 9 -5.090 -7.144 -17.252 1.00 10.00 O ATOM 138 ND2 ASN A 9 -5.514 -9.274 -17.677 1.00 10.00 N ATOM 0 H ASN A 9 -3.019 -9.598 -18.847 1.00 10.00 H new ATOM 0 HA ASN A 9 -3.007 -7.516 -20.762 1.00 10.00 H new ATOM 0 HB2 ASN A 9 -5.239 -7.007 -19.915 1.00 10.00 H new ATOM 0 HB3 ASN A 9 -5.049 -8.741 -20.089 1.00 10.00 H new ATOM 0 HD21 ASN A 9 -5.775 -9.445 -16.706 1.00 10.00 H new ATOM 0 HD22 ASN A 9 -5.546 -10.035 -18.356 1.00 10.00 H new ATOM 145 N GLY A 10 -2.169 -6.615 -17.729 1.00 10.00 N ATOM 146 CA GLY A 10 -1.683 -5.521 -16.887 1.00 10.00 C ATOM 147 C GLY A 10 -2.629 -4.319 -16.805 1.00 10.00 C ATOM 148 O GLY A 10 -2.160 -3.186 -16.919 1.00 10.00 O ATOM 0 H GLY A 10 -2.056 -7.532 -17.297 1.00 10.00 H new ATOM 0 HA2 GLY A 10 -1.511 -5.902 -15.880 1.00 10.00 H new ATOM 0 HA3 GLY A 10 -0.719 -5.184 -17.270 1.00 10.00 H new ATOM 152 N ASN A 11 -3.943 -4.554 -16.686 1.00 10.00 N ATOM 153 CA ASN A 11 -4.987 -3.528 -16.695 1.00 10.00 C ATOM 154 C ASN A 11 -4.804 -2.547 -15.527 1.00 10.00 C ATOM 155 O ASN A 11 -5.325 -2.775 -14.432 1.00 10.00 O ATOM 156 CB ASN A 11 -6.376 -4.196 -16.670 1.00 10.00 C ATOM 157 CG ASN A 11 -7.537 -3.205 -16.760 1.00 10.00 C ATOM 158 OD1 ASN A 11 -8.230 -3.144 -17.771 1.00 10.00 O ATOM 159 ND2 ASN A 11 -7.812 -2.451 -15.710 1.00 10.00 N ATOM 0 H ASN A 11 -4.318 -5.496 -16.577 1.00 10.00 H new ATOM 0 HA ASN A 11 -4.906 -2.946 -17.613 1.00 10.00 H new ATOM 0 HB2 ASN A 11 -6.446 -4.900 -17.499 1.00 10.00 H new ATOM 0 HB3 ASN A 11 -6.474 -4.775 -15.752 1.00 10.00 H new ATOM 0 HD21 ASN A 11 -8.606 -1.811 -15.735 1.00 10.00 H new ATOM 0 HD22 ASN A 11 -7.230 -2.509 -14.874 1.00 10.00 H new ATOM 166 N PHE A 12 -4.078 -1.452 -15.758 1.00 10.00 N ATOM 167 CA PHE A 12 -3.896 -0.381 -14.788 1.00 10.00 C ATOM 168 C PHE A 12 -5.256 0.261 -14.497 1.00 10.00 C ATOM 169 O PHE A 12 -5.850 0.882 -15.382 1.00 10.00 O ATOM 170 CB PHE A 12 -2.871 0.633 -15.320 1.00 10.00 C ATOM 171 CG PHE A 12 -2.674 1.854 -14.437 1.00 10.00 C ATOM 172 CD1 PHE A 12 -1.870 1.777 -13.283 1.00 10.00 C ATOM 173 CD2 PHE A 12 -3.292 3.075 -14.772 1.00 10.00 C ATOM 174 CE1 PHE A 12 -1.693 2.907 -12.465 1.00 10.00 C ATOM 175 CE2 PHE A 12 -3.105 4.208 -13.960 1.00 10.00 C ATOM 176 CZ PHE A 12 -2.310 4.125 -12.803 1.00 10.00 C ATOM 0 H PHE A 12 -3.594 -1.286 -16.640 1.00 10.00 H new ATOM 0 HA PHE A 12 -3.502 -0.773 -13.850 1.00 10.00 H new ATOM 0 HB2 PHE A 12 -1.912 0.130 -15.442 1.00 10.00 H new ATOM 0 HB3 PHE A 12 -3.186 0.963 -16.310 1.00 10.00 H new ATOM 0 HD1 PHE A 12 -1.387 0.846 -13.025 1.00 10.00 H new ATOM 0 HD2 PHE A 12 -3.911 3.141 -15.655 1.00 10.00 H new ATOM 0 HE1 PHE A 12 -1.083 2.840 -11.576 1.00 10.00 H new ATOM 0 HE2 PHE A 12 -3.573 5.144 -14.226 1.00 10.00 H new ATOM 0 HZ PHE A 12 -2.174 4.994 -12.176 1.00 10.00 H new ATOM 186 N ALA A 13 -5.762 0.087 -13.271 1.00 10.00 N ATOM 187 CA ALA A 13 -7.099 0.535 -12.879 1.00 10.00 C ATOM 188 C ALA A 13 -7.099 1.900 -12.171 1.00 10.00 C ATOM 189 O ALA A 13 -8.169 2.485 -12.009 1.00 10.00 O ATOM 190 CB ALA A 13 -7.736 -0.531 -11.980 1.00 10.00 C ATOM 0 H ALA A 13 -5.249 -0.373 -12.518 1.00 10.00 H new ATOM 0 HA ALA A 13 -7.682 0.668 -13.790 1.00 10.00 H new ATOM 0 HB1 ALA A 13 -8.733 -0.207 -11.682 1.00 10.00 H new ATOM 0 HB2 ALA A 13 -7.808 -1.472 -12.526 1.00 10.00 H new ATOM 0 HB3 ALA A 13 -7.120 -0.673 -11.092 1.00 10.00 H new ATOM 196 N ALA A 14 -5.925 2.406 -11.767 1.00 10.00 N ATOM 197 CA ALA A 14 -5.682 3.563 -10.896 1.00 10.00 C ATOM 198 C ALA A 14 -6.366 3.483 -9.521 1.00 10.00 C ATOM 199 O ALA A 14 -5.669 3.429 -8.507 1.00 10.00 O ATOM 200 CB ALA A 14 -6.005 4.877 -11.623 1.00 10.00 C ATOM 0 H ALA A 14 -5.048 1.980 -12.067 1.00 10.00 H new ATOM 0 HA ALA A 14 -4.615 3.543 -10.672 1.00 10.00 H new ATOM 0 HB1 ALA A 14 -5.816 5.718 -10.956 1.00 10.00 H new ATOM 0 HB2 ALA A 14 -5.375 4.968 -12.508 1.00 10.00 H new ATOM 0 HB3 ALA A 14 -7.053 4.879 -11.922 1.00 10.00 H new ATOM 206 N SER A 15 -7.698 3.465 -9.461 1.00 10.00 N ATOM 207 CA SER A 15 -8.476 3.447 -8.227 1.00 10.00 C ATOM 208 C SER A 15 -9.933 3.062 -8.514 1.00 10.00 C ATOM 209 O SER A 15 -10.386 3.122 -9.662 1.00 10.00 O ATOM 210 CB SER A 15 -8.383 4.814 -7.521 1.00 10.00 C ATOM 211 OG SER A 15 -8.572 5.900 -8.419 1.00 10.00 O ATOM 0 H SER A 15 -8.281 3.463 -10.298 1.00 10.00 H new ATOM 0 HA SER A 15 -8.062 2.693 -7.558 1.00 10.00 H new ATOM 0 HB2 SER A 15 -9.133 4.864 -6.731 1.00 10.00 H new ATOM 0 HB3 SER A 15 -7.408 4.907 -7.042 1.00 10.00 H new ATOM 0 HG SER A 15 -8.506 6.746 -7.928 1.00 10.00 H new ATOM 217 N PHE A 16 -10.667 2.662 -7.472 1.00 10.00 N ATOM 218 CA PHE A 16 -12.069 2.257 -7.523 1.00 10.00 C ATOM 219 C PHE A 16 -12.672 2.409 -6.117 1.00 10.00 C ATOM 220 O PHE A 16 -11.965 2.738 -5.162 1.00 10.00 O ATOM 221 CB PHE A 16 -12.149 0.801 -8.025 1.00 10.00 C ATOM 222 CG PHE A 16 -13.530 0.281 -8.383 1.00 10.00 C ATOM 223 CD1 PHE A 16 -14.293 0.926 -9.376 1.00 10.00 C ATOM 224 CD2 PHE A 16 -14.036 -0.876 -7.757 1.00 10.00 C ATOM 225 CE1 PHE A 16 -15.558 0.426 -9.732 1.00 10.00 C ATOM 226 CE2 PHE A 16 -15.296 -1.382 -8.123 1.00 10.00 C ATOM 227 CZ PHE A 16 -16.060 -0.729 -9.107 1.00 10.00 C ATOM 0 H PHE A 16 -10.280 2.610 -6.530 1.00 10.00 H new ATOM 0 HA PHE A 16 -12.638 2.883 -8.211 1.00 10.00 H new ATOM 0 HB2 PHE A 16 -11.511 0.708 -8.904 1.00 10.00 H new ATOM 0 HB3 PHE A 16 -11.729 0.152 -7.257 1.00 10.00 H new ATOM 0 HD1 PHE A 16 -13.905 1.807 -9.865 1.00 10.00 H new ATOM 0 HD2 PHE A 16 -13.455 -1.375 -6.995 1.00 10.00 H new ATOM 0 HE1 PHE A 16 -16.145 0.930 -10.486 1.00 10.00 H new ATOM 0 HE2 PHE A 16 -15.678 -2.274 -7.648 1.00 10.00 H new ATOM 0 HZ PHE A 16 -17.031 -1.114 -9.382 1.00 10.00 H new ATOM 237 N VAL A 17 -13.967 2.135 -5.965 1.00 10.00 N ATOM 238 CA VAL A 17 -14.652 2.104 -4.679 1.00 10.00 C ATOM 239 C VAL A 17 -15.683 0.973 -4.754 1.00 10.00 C ATOM 240 O VAL A 17 -16.353 0.808 -5.777 1.00 10.00 O ATOM 241 CB VAL A 17 -15.221 3.505 -4.351 1.00 10.00 C ATOM 242 CG1 VAL A 17 -16.248 4.024 -5.371 1.00 10.00 C ATOM 243 CG2 VAL A 17 -15.823 3.565 -2.940 1.00 10.00 C ATOM 0 H VAL A 17 -14.581 1.924 -6.752 1.00 10.00 H new ATOM 0 HA VAL A 17 -13.988 1.885 -3.842 1.00 10.00 H new ATOM 0 HB VAL A 17 -14.356 4.166 -4.406 1.00 10.00 H new ATOM 0 HG11 VAL A 17 -16.596 5.011 -5.067 1.00 10.00 H new ATOM 0 HG12 VAL A 17 -15.782 4.091 -6.354 1.00 10.00 H new ATOM 0 HG13 VAL A 17 -17.094 3.339 -5.416 1.00 10.00 H new ATOM 0 HG21 VAL A 17 -16.210 4.566 -2.752 1.00 10.00 H new ATOM 0 HG22 VAL A 17 -16.634 2.841 -2.859 1.00 10.00 H new ATOM 0 HG23 VAL A 17 -15.053 3.330 -2.205 1.00 10.00 H new ATOM 253 N LEU A 18 -15.774 0.162 -3.699 1.00 10.00 N ATOM 254 CA LEU A 18 -16.598 -1.041 -3.643 1.00 10.00 C ATOM 255 C LEU A 18 -16.981 -1.263 -2.185 1.00 10.00 C ATOM 256 O LEU A 18 -16.105 -1.243 -1.320 1.00 10.00 O ATOM 257 CB LEU A 18 -15.791 -2.241 -4.178 1.00 10.00 C ATOM 258 CG LEU A 18 -16.479 -3.614 -4.038 1.00 10.00 C ATOM 259 CD1 LEU A 18 -17.746 -3.717 -4.895 1.00 10.00 C ATOM 260 CD2 LEU A 18 -15.498 -4.718 -4.449 1.00 10.00 C ATOM 0 H LEU A 18 -15.260 0.332 -2.835 1.00 10.00 H new ATOM 0 HA LEU A 18 -17.494 -0.934 -4.255 1.00 10.00 H new ATOM 0 HB2 LEU A 18 -15.571 -2.069 -5.232 1.00 10.00 H new ATOM 0 HB3 LEU A 18 -14.835 -2.277 -3.655 1.00 10.00 H new ATOM 0 HG LEU A 18 -16.774 -3.731 -2.995 1.00 10.00 H new ATOM 0 HD11 LEU A 18 -18.195 -4.701 -4.763 1.00 10.00 H new ATOM 0 HD12 LEU A 18 -18.457 -2.950 -4.588 1.00 10.00 H new ATOM 0 HD13 LEU A 18 -17.488 -3.573 -5.944 1.00 10.00 H new ATOM 0 HD21 LEU A 18 -15.982 -5.690 -4.351 1.00 10.00 H new ATOM 0 HD22 LEU A 18 -15.194 -4.567 -5.485 1.00 10.00 H new ATOM 0 HD23 LEU A 18 -14.620 -4.683 -3.804 1.00 10.00 H new ATOM 272 N ASP A 19 -18.272 -1.494 -1.935 1.00 10.00 N ATOM 273 CA ASP A 19 -18.865 -1.789 -0.626 1.00 10.00 C ATOM 274 C ASP A 19 -18.334 -0.879 0.496 1.00 10.00 C ATOM 275 O ASP A 19 -17.915 -1.332 1.563 1.00 10.00 O ATOM 276 CB ASP A 19 -18.762 -3.291 -0.314 1.00 10.00 C ATOM 277 CG ASP A 19 -19.545 -3.678 0.956 1.00 10.00 C ATOM 278 OD1 ASP A 19 -20.694 -3.214 1.139 1.00 10.00 O ATOM 279 OD2 ASP A 19 -19.044 -4.504 1.753 1.00 10.00 O ATOM 0 H ASP A 19 -18.970 -1.480 -2.679 1.00 10.00 H new ATOM 0 HA ASP A 19 -19.927 -1.549 -0.678 1.00 10.00 H new ATOM 0 HB2 ASP A 19 -19.141 -3.863 -1.161 1.00 10.00 H new ATOM 0 HB3 ASP A 19 -17.714 -3.563 -0.189 1.00 10.00 H new ATOM 284 N GLY A 20 -18.312 0.431 0.226 1.00 10.00 N ATOM 285 CA GLY A 20 -17.933 1.451 1.199 1.00 10.00 C ATOM 286 C GLY A 20 -16.437 1.461 1.530 1.00 10.00 C ATOM 287 O GLY A 20 -16.048 2.032 2.550 1.00 10.00 O ATOM 0 H GLY A 20 -18.561 0.813 -0.687 1.00 10.00 H new ATOM 0 HA2 GLY A 20 -18.218 2.431 0.815 1.00 10.00 H new ATOM 0 HA3 GLY A 20 -18.498 1.292 2.117 1.00 10.00 H new ATOM 291 N THR A 21 -15.601 0.853 0.686 1.00 10.00 N ATOM 292 CA THR A 21 -14.153 0.784 0.843 1.00 10.00 C ATOM 293 C THR A 21 -13.544 1.340 -0.447 1.00 10.00 C ATOM 294 O THR A 21 -14.030 1.033 -1.540 1.00 10.00 O ATOM 295 CB THR A 21 -13.760 -0.685 1.110 1.00 10.00 C ATOM 296 OG1 THR A 21 -14.508 -1.215 2.192 1.00 10.00 O ATOM 297 CG2 THR A 21 -12.273 -0.856 1.440 1.00 10.00 C ATOM 0 H THR A 21 -15.929 0.379 -0.155 1.00 10.00 H new ATOM 0 HA THR A 21 -13.784 1.370 1.685 1.00 10.00 H new ATOM 0 HB THR A 21 -13.976 -1.220 0.185 1.00 10.00 H new ATOM 0 HG1 THR A 21 -14.246 -2.147 2.345 1.00 10.00 H new ATOM 0 HG21 THR A 21 -12.059 -1.910 1.618 1.00 10.00 H new ATOM 0 HG22 THR A 21 -11.671 -0.499 0.604 1.00 10.00 H new ATOM 0 HG23 THR A 21 -12.030 -0.281 2.333 1.00 10.00 H new ATOM 305 N LYS A 22 -12.512 2.184 -0.340 1.00 10.00 N ATOM 306 CA LYS A 22 -11.783 2.706 -1.497 1.00 10.00 C ATOM 307 C LYS A 22 -10.635 1.752 -1.831 1.00 10.00 C ATOM 308 O LYS A 22 -10.117 1.064 -0.947 1.00 10.00 O ATOM 309 CB LYS A 22 -11.296 4.137 -1.196 1.00 10.00 C ATOM 310 CG LYS A 22 -10.755 4.847 -2.449 1.00 10.00 C ATOM 311 CD LYS A 22 -10.456 6.327 -2.172 1.00 10.00 C ATOM 312 CE LYS A 22 -9.923 6.996 -3.447 1.00 10.00 C ATOM 313 NZ LYS A 22 -9.653 8.442 -3.252 1.00 10.00 N ATOM 0 H LYS A 22 -12.159 2.524 0.555 1.00 10.00 H new ATOM 0 HA LYS A 22 -12.431 2.765 -2.372 1.00 10.00 H new ATOM 0 HB2 LYS A 22 -12.119 4.718 -0.779 1.00 10.00 H new ATOM 0 HB3 LYS A 22 -10.515 4.100 -0.437 1.00 10.00 H new ATOM 0 HG2 LYS A 22 -9.847 4.348 -2.787 1.00 10.00 H new ATOM 0 HG3 LYS A 22 -11.483 4.767 -3.257 1.00 10.00 H new ATOM 0 HD2 LYS A 22 -11.360 6.834 -1.835 1.00 10.00 H new ATOM 0 HD3 LYS A 22 -9.723 6.416 -1.370 1.00 10.00 H new ATOM 0 HE2 LYS A 22 -9.007 6.496 -3.761 1.00 10.00 H new ATOM 0 HE3 LYS A 22 -10.647 6.869 -4.252 1.00 10.00 H new ATOM 0 HZ1 LYS A 22 -9.295 8.851 -4.139 1.00 10.00 H new ATOM 0 HZ2 LYS A 22 -10.532 8.925 -2.978 1.00 10.00 H new ATOM 0 HZ3 LYS A 22 -8.942 8.564 -2.503 1.00 10.00 H new ATOM 327 N TRP A 23 -10.231 1.731 -3.096 1.00 10.00 N ATOM 328 CA TRP A 23 -9.281 0.793 -3.674 1.00 10.00 C ATOM 329 C TRP A 23 -8.356 1.620 -4.586 1.00 10.00 C ATOM 330 O TRP A 23 -8.834 2.558 -5.230 1.00 10.00 O ATOM 331 CB TRP A 23 -10.107 -0.287 -4.409 1.00 10.00 C ATOM 332 CG TRP A 23 -10.977 -1.150 -3.534 1.00 10.00 C ATOM 333 CD1 TRP A 23 -12.219 -0.822 -3.125 1.00 10.00 C ATOM 334 CD2 TRP A 23 -10.715 -2.465 -2.939 1.00 10.00 C ATOM 335 NE1 TRP A 23 -12.714 -1.781 -2.270 1.00 10.00 N ATOM 336 CE2 TRP A 23 -11.832 -2.828 -2.124 1.00 10.00 C ATOM 337 CE3 TRP A 23 -9.658 -3.400 -3.004 1.00 10.00 C ATOM 338 CZ2 TRP A 23 -11.881 -4.029 -1.399 1.00 10.00 C ATOM 339 CZ3 TRP A 23 -9.692 -4.609 -2.283 1.00 10.00 C ATOM 340 CH2 TRP A 23 -10.800 -4.924 -1.477 1.00 10.00 C ATOM 0 H TRP A 23 -10.577 2.404 -3.780 1.00 10.00 H new ATOM 0 HA TRP A 23 -8.650 0.273 -2.953 1.00 10.00 H new ATOM 0 HB2 TRP A 23 -10.740 0.205 -5.147 1.00 10.00 H new ATOM 0 HB3 TRP A 23 -9.421 -0.932 -4.958 1.00 10.00 H new ATOM 0 HD1 TRP A 23 -12.751 0.068 -3.426 1.00 10.00 H new ATOM 0 HE1 TRP A 23 -13.619 -1.723 -1.804 1.00 10.00 H new ATOM 0 HE3 TRP A 23 -8.801 -3.182 -3.623 1.00 10.00 H new ATOM 0 HZ2 TRP A 23 -12.740 -4.263 -0.788 1.00 10.00 H new ATOM 0 HZ3 TRP A 23 -8.863 -5.298 -2.349 1.00 10.00 H new ATOM 0 HH2 TRP A 23 -10.820 -5.849 -0.920 1.00 10.00 H new ATOM 351 N ILE A 24 -7.045 1.345 -4.623 1.00 10.00 N ATOM 352 CA ILE A 24 -6.037 2.216 -5.243 1.00 10.00 C ATOM 353 C ILE A 24 -4.786 1.430 -5.695 1.00 10.00 C ATOM 354 O ILE A 24 -4.524 0.316 -5.236 1.00 10.00 O ATOM 355 CB ILE A 24 -5.721 3.378 -4.261 1.00 10.00 C ATOM 356 CG1 ILE A 24 -4.892 4.497 -4.931 1.00 10.00 C ATOM 357 CG2 ILE A 24 -5.069 2.883 -2.955 1.00 10.00 C ATOM 358 CD1 ILE A 24 -4.892 5.815 -4.147 1.00 10.00 C ATOM 0 H ILE A 24 -6.649 0.498 -4.216 1.00 10.00 H new ATOM 0 HA ILE A 24 -6.433 2.644 -6.164 1.00 10.00 H new ATOM 0 HB ILE A 24 -6.680 3.816 -3.984 1.00 10.00 H new ATOM 0 HG12 ILE A 24 -3.864 4.155 -5.050 1.00 10.00 H new ATOM 0 HG13 ILE A 24 -5.285 4.679 -5.931 1.00 10.00 H new ATOM 0 HG21 ILE A 24 -4.868 3.733 -2.303 1.00 10.00 H new ATOM 0 HG22 ILE A 24 -5.744 2.191 -2.451 1.00 10.00 H new ATOM 0 HG23 ILE A 24 -4.133 2.374 -3.186 1.00 10.00 H new ATOM 0 HD11 ILE A 24 -4.290 6.554 -4.677 1.00 10.00 H new ATOM 0 HD12 ILE A 24 -5.914 6.181 -4.051 1.00 10.00 H new ATOM 0 HD13 ILE A 24 -4.471 5.648 -3.155 1.00 10.00 H new ATOM 370 N PHE A 25 -4.012 1.998 -6.623 1.00 10.00 N ATOM 371 CA PHE A 25 -2.699 1.514 -7.053 1.00 10.00 C ATOM 372 C PHE A 25 -1.700 1.421 -5.885 1.00 10.00 C ATOM 373 O PHE A 25 -1.820 2.158 -4.902 1.00 10.00 O ATOM 374 CB PHE A 25 -2.185 2.468 -8.147 1.00 10.00 C ATOM 375 CG PHE A 25 -0.776 2.195 -8.647 1.00 10.00 C ATOM 376 CD1 PHE A 25 -0.488 0.989 -9.312 1.00 10.00 C ATOM 377 CD2 PHE A 25 0.253 3.134 -8.437 1.00 10.00 C ATOM 378 CE1 PHE A 25 0.811 0.723 -9.770 1.00 10.00 C ATOM 379 CE2 PHE A 25 1.554 2.869 -8.902 1.00 10.00 C ATOM 380 CZ PHE A 25 1.834 1.665 -9.571 1.00 10.00 C ATOM 0 H PHE A 25 -4.296 2.844 -7.116 1.00 10.00 H new ATOM 0 HA PHE A 25 -2.797 0.501 -7.442 1.00 10.00 H new ATOM 0 HB2 PHE A 25 -2.868 2.421 -8.995 1.00 10.00 H new ATOM 0 HB3 PHE A 25 -2.224 3.487 -7.763 1.00 10.00 H new ATOM 0 HD1 PHE A 25 -1.272 0.263 -9.471 1.00 10.00 H new ATOM 0 HD2 PHE A 25 0.043 4.058 -7.919 1.00 10.00 H new ATOM 0 HE1 PHE A 25 1.025 -0.207 -10.276 1.00 10.00 H new ATOM 0 HE2 PHE A 25 2.340 3.593 -8.744 1.00 10.00 H new ATOM 0 HZ PHE A 25 2.832 1.465 -9.931 1.00 10.00 H new ATOM 390 N LYS A 26 -0.671 0.569 -6.026 1.00 10.00 N ATOM 391 CA LYS A 26 0.490 0.544 -5.133 1.00 10.00 C ATOM 392 C LYS A 26 1.767 0.326 -5.960 1.00 10.00 C ATOM 393 O LYS A 26 2.568 1.261 -6.019 1.00 10.00 O ATOM 394 CB LYS A 26 0.254 -0.474 -3.994 1.00 10.00 C ATOM 395 CG LYS A 26 1.147 -0.319 -2.752 1.00 10.00 C ATOM 396 CD LYS A 26 2.624 -0.671 -2.992 1.00 10.00 C ATOM 397 CE LYS A 26 3.411 -0.876 -1.687 1.00 10.00 C ATOM 398 NZ LYS A 26 3.548 0.366 -0.885 1.00 10.00 N ATOM 0 H LYS A 26 -0.625 -0.126 -6.771 1.00 10.00 H new ATOM 0 HA LYS A 26 0.630 1.501 -4.631 1.00 10.00 H new ATOM 0 HB2 LYS A 26 -0.787 -0.401 -3.679 1.00 10.00 H new ATOM 0 HB3 LYS A 26 0.396 -1.477 -4.396 1.00 10.00 H new ATOM 0 HG2 LYS A 26 1.083 0.710 -2.398 1.00 10.00 H new ATOM 0 HG3 LYS A 26 0.758 -0.955 -1.957 1.00 10.00 H new ATOM 0 HD2 LYS A 26 2.683 -1.579 -3.592 1.00 10.00 H new ATOM 0 HD3 LYS A 26 3.092 0.125 -3.571 1.00 10.00 H new ATOM 0 HE2 LYS A 26 2.913 -1.636 -1.085 1.00 10.00 H new ATOM 0 HE3 LYS A 26 4.404 -1.258 -1.925 1.00 10.00 H new ATOM 0 HZ1 LYS A 26 4.087 0.163 -0.019 1.00 10.00 H new ATOM 0 HZ2 LYS A 26 4.049 1.086 -1.443 1.00 10.00 H new ATOM 0 HZ3 LYS A 26 2.604 0.720 -0.630 1.00 10.00 H new ATOM 412 N SER A 27 1.935 -0.812 -6.651 1.00 10.00 N ATOM 413 CA SER A 27 3.107 -1.091 -7.493 1.00 10.00 C ATOM 414 C SER A 27 2.751 -2.045 -8.641 1.00 10.00 C ATOM 415 O SER A 27 1.929 -2.945 -8.466 1.00 10.00 O ATOM 416 CB SER A 27 4.217 -1.756 -6.658 1.00 10.00 C ATOM 417 OG SER A 27 4.611 -0.969 -5.547 1.00 10.00 O ATOM 0 H SER A 27 1.254 -1.571 -6.640 1.00 10.00 H new ATOM 0 HA SER A 27 3.447 -0.138 -7.898 1.00 10.00 H new ATOM 0 HB2 SER A 27 3.869 -2.727 -6.305 1.00 10.00 H new ATOM 0 HB3 SER A 27 5.083 -1.940 -7.293 1.00 10.00 H new ATOM 0 HG SER A 27 5.315 -1.435 -5.049 1.00 10.00 H new ATOM 423 N LYS A 28 3.431 -1.928 -9.789 1.00 10.00 N ATOM 424 CA LYS A 28 3.365 -2.908 -10.879 1.00 10.00 C ATOM 425 C LYS A 28 4.713 -2.976 -11.593 1.00 10.00 C ATOM 426 O LYS A 28 5.466 -1.999 -11.564 1.00 10.00 O ATOM 427 CB LYS A 28 2.216 -2.581 -11.857 1.00 10.00 C ATOM 428 CG LYS A 28 2.409 -1.278 -12.657 1.00 10.00 C ATOM 429 CD LYS A 28 1.199 -0.999 -13.565 1.00 10.00 C ATOM 430 CE LYS A 28 1.296 0.356 -14.287 1.00 10.00 C ATOM 431 NZ LYS A 28 2.395 0.415 -15.287 1.00 10.00 N ATOM 0 H LYS A 28 4.049 -1.141 -9.988 1.00 10.00 H new ATOM 0 HA LYS A 28 3.149 -3.890 -10.458 1.00 10.00 H new ATOM 0 HB2 LYS A 28 2.105 -3.409 -12.557 1.00 10.00 H new ATOM 0 HB3 LYS A 28 1.285 -2.512 -11.294 1.00 10.00 H new ATOM 0 HG2 LYS A 28 2.552 -0.444 -11.970 1.00 10.00 H new ATOM 0 HG3 LYS A 28 3.313 -1.350 -13.262 1.00 10.00 H new ATOM 0 HD2 LYS A 28 1.115 -1.795 -14.305 1.00 10.00 H new ATOM 0 HD3 LYS A 28 0.288 -1.022 -12.967 1.00 10.00 H new ATOM 0 HE2 LYS A 28 0.349 0.562 -14.786 1.00 10.00 H new ATOM 0 HE3 LYS A 28 1.445 1.143 -13.548 1.00 10.00 H new ATOM 0 HZ1 LYS A 28 3.135 1.063 -14.951 1.00 10.00 H new ATOM 0 HZ2 LYS A 28 2.799 -0.535 -15.416 1.00 10.00 H new ATOM 0 HZ3 LYS A 28 2.020 0.758 -16.195 1.00 10.00 H new ATOM 445 N TYR A 29 5.002 -4.096 -12.254 1.00 10.00 N ATOM 446 CA TYR A 29 6.154 -4.275 -13.133 1.00 10.00 C ATOM 447 C TYR A 29 5.837 -5.377 -14.147 1.00 10.00 C ATOM 448 O TYR A 29 4.933 -6.186 -13.927 1.00 10.00 O ATOM 449 CB TYR A 29 7.420 -4.611 -12.320 1.00 10.00 C ATOM 450 CG TYR A 29 7.442 -5.973 -11.639 1.00 10.00 C ATOM 451 CD1 TYR A 29 6.767 -6.173 -10.418 1.00 10.00 C ATOM 452 CD2 TYR A 29 8.183 -7.029 -12.207 1.00 10.00 C ATOM 453 CE1 TYR A 29 6.828 -7.419 -9.767 1.00 10.00 C ATOM 454 CE2 TYR A 29 8.250 -8.276 -11.561 1.00 10.00 C ATOM 455 CZ TYR A 29 7.573 -8.478 -10.337 1.00 10.00 C ATOM 456 OH TYR A 29 7.657 -9.689 -9.718 1.00 10.00 O ATOM 0 H TYR A 29 4.420 -4.931 -12.189 1.00 10.00 H new ATOM 0 HA TYR A 29 6.353 -3.345 -13.666 1.00 10.00 H new ATOM 0 HB2 TYR A 29 8.281 -4.547 -12.985 1.00 10.00 H new ATOM 0 HB3 TYR A 29 7.550 -3.844 -11.556 1.00 10.00 H new ATOM 0 HD1 TYR A 29 6.200 -5.365 -9.980 1.00 10.00 H new ATOM 0 HD2 TYR A 29 8.702 -6.880 -13.143 1.00 10.00 H new ATOM 0 HE1 TYR A 29 6.306 -7.567 -8.833 1.00 10.00 H new ATOM 0 HE2 TYR A 29 8.820 -9.081 -12.001 1.00 10.00 H new ATOM 0 HH TYR A 29 8.209 -10.294 -10.256 1.00 10.00 H new ATOM 466 N TYR A 30 6.575 -5.422 -15.258 1.00 10.00 N ATOM 467 CA TYR A 30 6.473 -6.504 -16.228 1.00 10.00 C ATOM 468 C TYR A 30 7.545 -7.531 -15.875 1.00 10.00 C ATOM 469 O TYR A 30 8.731 -7.194 -15.826 1.00 10.00 O ATOM 470 CB TYR A 30 6.643 -5.958 -17.649 1.00 10.00 C ATOM 471 CG TYR A 30 6.350 -6.984 -18.726 1.00 10.00 C ATOM 472 CD1 TYR A 30 5.018 -7.242 -19.098 1.00 10.00 C ATOM 473 CD2 TYR A 30 7.401 -7.669 -19.367 1.00 10.00 C ATOM 474 CE1 TYR A 30 4.728 -8.146 -20.133 1.00 10.00 C ATOM 475 CE2 TYR A 30 7.121 -8.580 -20.401 1.00 10.00 C ATOM 476 CZ TYR A 30 5.783 -8.809 -20.802 1.00 10.00 C ATOM 477 OH TYR A 30 5.529 -9.664 -21.833 1.00 10.00 O ATOM 0 H TYR A 30 7.259 -4.707 -15.507 1.00 10.00 H new ATOM 0 HA TYR A 30 5.492 -6.977 -16.194 1.00 10.00 H new ATOM 0 HB2 TYR A 30 5.982 -5.102 -17.783 1.00 10.00 H new ATOM 0 HB3 TYR A 30 7.663 -5.595 -17.771 1.00 10.00 H new ATOM 0 HD1 TYR A 30 4.212 -6.741 -18.583 1.00 10.00 H new ATOM 0 HD2 TYR A 30 8.423 -7.494 -19.064 1.00 10.00 H new ATOM 0 HE1 TYR A 30 3.703 -8.334 -20.417 1.00 10.00 H new ATOM 0 HE2 TYR A 30 7.928 -9.106 -20.890 1.00 10.00 H new ATOM 0 HH TYR A 30 6.374 -10.027 -22.173 1.00 10.00 H new ATOM 487 N ASP A 31 7.139 -8.767 -15.594 1.00 10.00 N ATOM 488 CA ASP A 31 8.056 -9.844 -15.254 1.00 10.00 C ATOM 489 C ASP A 31 8.488 -10.552 -16.531 1.00 10.00 C ATOM 490 O ASP A 31 7.894 -11.551 -16.946 1.00 10.00 O ATOM 491 CB ASP A 31 7.454 -10.835 -14.253 1.00 10.00 C ATOM 492 CG ASP A 31 8.456 -11.961 -13.935 1.00 10.00 C ATOM 493 OD1 ASP A 31 9.679 -11.768 -14.138 1.00 10.00 O ATOM 494 OD2 ASP A 31 8.025 -13.032 -13.455 1.00 10.00 O ATOM 0 H ASP A 31 6.158 -9.048 -15.597 1.00 10.00 H new ATOM 0 HA ASP A 31 8.925 -9.407 -14.762 1.00 10.00 H new ATOM 0 HB2 ASP A 31 7.182 -10.313 -13.335 1.00 10.00 H new ATOM 0 HB3 ASP A 31 6.538 -11.261 -14.661 1.00 10.00 H new ATOM 499 N SER A 32 9.531 -10.026 -17.169 1.00 10.00 N ATOM 500 CA SER A 32 10.128 -10.585 -18.375 1.00 10.00 C ATOM 501 C SER A 32 10.571 -12.052 -18.216 1.00 10.00 C ATOM 502 O SER A 32 10.779 -12.729 -19.225 1.00 10.00 O ATOM 503 CB SER A 32 11.311 -9.700 -18.791 1.00 10.00 C ATOM 504 OG SER A 32 10.953 -8.325 -18.758 1.00 10.00 O ATOM 0 H SER A 32 9.996 -9.176 -16.851 1.00 10.00 H new ATOM 0 HA SER A 32 9.364 -10.594 -19.152 1.00 10.00 H new ATOM 0 HB2 SER A 32 12.154 -9.876 -18.123 1.00 10.00 H new ATOM 0 HB3 SER A 32 11.637 -9.971 -19.795 1.00 10.00 H new ATOM 0 HG SER A 32 11.722 -7.780 -19.025 1.00 10.00 H new ATOM 510 N SER A 33 10.687 -12.571 -16.986 1.00 10.00 N ATOM 511 CA SER A 33 11.004 -13.975 -16.729 1.00 10.00 C ATOM 512 C SER A 33 9.895 -14.919 -17.220 1.00 10.00 C ATOM 513 O SER A 33 10.169 -16.103 -17.441 1.00 10.00 O ATOM 514 CB SER A 33 11.253 -14.212 -15.229 1.00 10.00 C ATOM 515 OG SER A 33 11.839 -13.089 -14.592 1.00 10.00 O ATOM 0 H SER A 33 10.562 -12.020 -16.137 1.00 10.00 H new ATOM 0 HA SER A 33 11.912 -14.199 -17.289 1.00 10.00 H new ATOM 0 HB2 SER A 33 10.308 -14.451 -14.740 1.00 10.00 H new ATOM 0 HB3 SER A 33 11.904 -15.077 -15.104 1.00 10.00 H new ATOM 0 HG SER A 33 11.152 -12.601 -14.092 1.00 10.00 H new ATOM 521 N LYS A 34 8.655 -14.432 -17.381 1.00 10.00 N ATOM 522 CA LYS A 34 7.510 -15.228 -17.844 1.00 10.00 C ATOM 523 C LYS A 34 6.615 -14.466 -18.828 1.00 10.00 C ATOM 524 O LYS A 34 5.794 -15.097 -19.496 1.00 10.00 O ATOM 525 CB LYS A 34 6.687 -15.727 -16.640 1.00 10.00 C ATOM 526 CG LYS A 34 7.385 -16.816 -15.804 1.00 10.00 C ATOM 527 CD LYS A 34 7.429 -18.182 -16.515 1.00 10.00 C ATOM 528 CE LYS A 34 8.532 -19.080 -15.939 1.00 10.00 C ATOM 529 NZ LYS A 34 9.858 -18.803 -16.550 1.00 10.00 N ATOM 0 H LYS A 34 8.417 -13.459 -17.190 1.00 10.00 H new ATOM 0 HA LYS A 34 7.914 -16.082 -18.387 1.00 10.00 H new ATOM 0 HB2 LYS A 34 6.459 -14.879 -15.994 1.00 10.00 H new ATOM 0 HB3 LYS A 34 5.735 -16.117 -17.002 1.00 10.00 H new ATOM 0 HG2 LYS A 34 8.402 -16.497 -15.578 1.00 10.00 H new ATOM 0 HG3 LYS A 34 6.866 -16.924 -14.852 1.00 10.00 H new ATOM 0 HD2 LYS A 34 6.464 -18.678 -16.412 1.00 10.00 H new ATOM 0 HD3 LYS A 34 7.599 -18.033 -17.581 1.00 10.00 H new ATOM 0 HE2 LYS A 34 8.593 -18.932 -14.861 1.00 10.00 H new ATOM 0 HE3 LYS A 34 8.270 -20.125 -16.103 1.00 10.00 H new ATOM 0 HZ1 LYS A 34 10.607 -18.990 -15.853 1.00 10.00 H new ATOM 0 HZ2 LYS A 34 9.994 -19.418 -17.378 1.00 10.00 H new ATOM 0 HZ3 LYS A 34 9.902 -17.807 -16.847 1.00 10.00 H new ATOM 543 N GLY A 35 6.787 -13.151 -18.979 1.00 10.00 N ATOM 544 CA GLY A 35 6.130 -12.378 -20.020 1.00 10.00 C ATOM 545 C GLY A 35 4.703 -11.996 -19.633 1.00 10.00 C ATOM 546 O GLY A 35 3.789 -12.148 -20.446 1.00 10.00 O ATOM 0 H GLY A 35 7.392 -12.594 -18.375 1.00 10.00 H new ATOM 0 HA2 GLY A 35 6.706 -11.474 -20.219 1.00 10.00 H new ATOM 0 HA3 GLY A 35 6.113 -12.955 -20.944 1.00 10.00 H new ATOM 550 N TYR A 36 4.496 -11.523 -18.400 1.00 10.00 N ATOM 551 CA TYR A 36 3.224 -10.968 -17.949 1.00 10.00 C ATOM 552 C TYR A 36 3.482 -9.815 -16.978 1.00 10.00 C ATOM 553 O TYR A 36 4.587 -9.682 -16.446 1.00 10.00 O ATOM 554 CB TYR A 36 2.325 -12.063 -17.338 1.00 10.00 C ATOM 555 CG TYR A 36 2.958 -13.057 -16.370 1.00 10.00 C ATOM 556 CD1 TYR A 36 3.590 -12.618 -15.190 1.00 10.00 C ATOM 557 CD2 TYR A 36 2.850 -14.441 -16.618 1.00 10.00 C ATOM 558 CE1 TYR A 36 4.124 -13.545 -14.280 1.00 10.00 C ATOM 559 CE2 TYR A 36 3.357 -15.376 -15.698 1.00 10.00 C ATOM 560 CZ TYR A 36 4.000 -14.931 -14.520 1.00 10.00 C ATOM 561 OH TYR A 36 4.488 -15.818 -13.605 1.00 10.00 O ATOM 0 H TYR A 36 5.219 -11.517 -17.681 1.00 10.00 H new ATOM 0 HA TYR A 36 2.681 -10.569 -18.806 1.00 10.00 H new ATOM 0 HB2 TYR A 36 1.504 -11.569 -16.818 1.00 10.00 H new ATOM 0 HB3 TYR A 36 1.887 -12.631 -18.159 1.00 10.00 H new ATOM 0 HD1 TYR A 36 3.664 -11.561 -14.984 1.00 10.00 H new ATOM 0 HD2 TYR A 36 2.373 -14.786 -17.523 1.00 10.00 H new ATOM 0 HE1 TYR A 36 4.632 -13.196 -13.393 1.00 10.00 H new ATOM 0 HE2 TYR A 36 3.255 -16.434 -15.891 1.00 10.00 H new ATOM 0 HH TYR A 36 4.324 -16.733 -13.916 1.00 10.00 H new ATOM 571 N TRP A 37 2.470 -8.977 -16.734 1.00 10.00 N ATOM 572 CA TRP A 37 2.538 -7.988 -15.668 1.00 10.00 C ATOM 573 C TRP A 37 2.319 -8.683 -14.329 1.00 10.00 C ATOM 574 O TRP A 37 1.629 -9.703 -14.248 1.00 10.00 O ATOM 575 CB TRP A 37 1.508 -6.877 -15.893 1.00 10.00 C ATOM 576 CG TRP A 37 1.875 -5.910 -16.977 1.00 10.00 C ATOM 577 CD1 TRP A 37 1.568 -6.028 -18.287 1.00 10.00 C ATOM 578 CD2 TRP A 37 2.652 -4.678 -16.862 1.00 10.00 C ATOM 579 NE1 TRP A 37 2.097 -4.963 -18.988 1.00 10.00 N ATOM 580 CE2 TRP A 37 2.798 -4.110 -18.163 1.00 10.00 C ATOM 581 CE3 TRP A 37 3.260 -3.992 -15.790 1.00 10.00 C ATOM 582 CZ2 TRP A 37 3.535 -2.936 -18.388 1.00 10.00 C ATOM 583 CZ3 TRP A 37 4.011 -2.819 -16.005 1.00 10.00 C ATOM 584 CH2 TRP A 37 4.153 -2.294 -17.302 1.00 10.00 C ATOM 0 H TRP A 37 1.598 -8.968 -17.262 1.00 10.00 H new ATOM 0 HA TRP A 37 3.523 -7.520 -15.667 1.00 10.00 H new ATOM 0 HB2 TRP A 37 0.548 -7.331 -16.137 1.00 10.00 H new ATOM 0 HB3 TRP A 37 1.374 -6.327 -14.961 1.00 10.00 H new ATOM 0 HD1 TRP A 37 0.995 -6.834 -18.721 1.00 10.00 H new ATOM 0 HE1 TRP A 37 1.983 -4.824 -19.992 1.00 10.00 H new ATOM 0 HE3 TRP A 37 3.148 -4.373 -14.786 1.00 10.00 H new ATOM 0 HZ2 TRP A 37 3.626 -2.531 -19.385 1.00 10.00 H new ATOM 0 HZ3 TRP A 37 4.480 -2.321 -15.169 1.00 10.00 H new ATOM 0 HH2 TRP A 37 4.736 -1.399 -17.463 1.00 10.00 H new ATOM 595 N VAL A 38 2.876 -8.089 -13.280 1.00 10.00 N ATOM 596 CA VAL A 38 2.771 -8.496 -11.889 1.00 10.00 C ATOM 597 C VAL A 38 2.606 -7.198 -11.092 1.00 10.00 C ATOM 598 O VAL A 38 3.077 -6.142 -11.529 1.00 10.00 O ATOM 599 CB VAL A 38 4.044 -9.272 -11.465 1.00 10.00 C ATOM 600 CG1 VAL A 38 3.910 -9.868 -10.055 1.00 10.00 C ATOM 601 CG2 VAL A 38 4.392 -10.419 -12.427 1.00 10.00 C ATOM 0 H VAL A 38 3.451 -7.254 -13.389 1.00 10.00 H new ATOM 0 HA VAL A 38 1.930 -9.167 -11.714 1.00 10.00 H new ATOM 0 HB VAL A 38 4.843 -8.530 -11.486 1.00 10.00 H new ATOM 0 HG11 VAL A 38 4.824 -10.403 -9.798 1.00 10.00 H new ATOM 0 HG12 VAL A 38 3.744 -9.066 -9.335 1.00 10.00 H new ATOM 0 HG13 VAL A 38 3.066 -10.558 -10.030 1.00 10.00 H new ATOM 0 HG21 VAL A 38 5.292 -10.926 -12.079 1.00 10.00 H new ATOM 0 HG22 VAL A 38 3.566 -11.129 -12.460 1.00 10.00 H new ATOM 0 HG23 VAL A 38 4.565 -10.017 -13.425 1.00 10.00 H new ATOM 611 N GLY A 39 1.964 -7.241 -9.925 1.00 10.00 N ATOM 612 CA GLY A 39 1.877 -6.073 -9.071 1.00 10.00 C ATOM 613 C GLY A 39 1.437 -6.396 -7.653 1.00 10.00 C ATOM 614 O GLY A 39 0.912 -7.478 -7.365 1.00 10.00 O ATOM 0 H GLY A 39 1.501 -8.072 -9.557 1.00 10.00 H new ATOM 0 HA2 GLY A 39 2.849 -5.582 -9.039 1.00 10.00 H new ATOM 0 HA3 GLY A 39 1.175 -5.363 -9.509 1.00 10.00 H new ATOM 618 N ILE A 40 1.648 -5.407 -6.791 1.00 10.00 N ATOM 619 CA ILE A 40 1.107 -5.317 -5.446 1.00 10.00 C ATOM 620 C ILE A 40 0.033 -4.257 -5.630 1.00 10.00 C ATOM 621 O ILE A 40 0.346 -3.154 -6.081 1.00 10.00 O ATOM 622 CB ILE A 40 2.187 -4.854 -4.435 1.00 10.00 C ATOM 623 CG1 ILE A 40 3.446 -5.752 -4.463 1.00 10.00 C ATOM 624 CG2 ILE A 40 1.579 -4.789 -3.020 1.00 10.00 C ATOM 625 CD1 ILE A 40 4.588 -5.250 -3.570 1.00 10.00 C ATOM 0 H ILE A 40 2.233 -4.605 -7.028 1.00 10.00 H new ATOM 0 HA ILE A 40 0.740 -6.262 -5.046 1.00 10.00 H new ATOM 0 HB ILE A 40 2.517 -3.858 -4.730 1.00 10.00 H new ATOM 0 HG12 ILE A 40 3.169 -6.759 -4.150 1.00 10.00 H new ATOM 0 HG13 ILE A 40 3.806 -5.825 -5.489 1.00 10.00 H new ATOM 0 HG21 ILE A 40 2.340 -4.463 -2.311 1.00 10.00 H new ATOM 0 HG22 ILE A 40 0.750 -4.081 -3.012 1.00 10.00 H new ATOM 0 HG23 ILE A 40 1.216 -5.776 -2.734 1.00 10.00 H new ATOM 0 HD11 ILE A 40 5.435 -5.933 -3.644 1.00 10.00 H new ATOM 0 HD12 ILE A 40 4.894 -4.256 -3.895 1.00 10.00 H new ATOM 0 HD13 ILE A 40 4.248 -5.204 -2.535 1.00 10.00 H new ATOM 637 N TYR A 41 -1.225 -4.575 -5.356 1.00 10.00 N ATOM 638 CA TYR A 41 -2.315 -3.739 -5.824 1.00 10.00 C ATOM 639 C TYR A 41 -3.401 -3.723 -4.769 1.00 10.00 C ATOM 640 O TYR A 41 -3.741 -4.763 -4.218 1.00 10.00 O ATOM 641 CB TYR A 41 -2.835 -4.298 -7.163 1.00 10.00 C ATOM 642 CG TYR A 41 -2.792 -3.305 -8.308 1.00 10.00 C ATOM 643 CD1 TYR A 41 -3.529 -2.110 -8.224 1.00 10.00 C ATOM 644 CD2 TYR A 41 -2.049 -3.588 -9.471 1.00 10.00 C ATOM 645 CE1 TYR A 41 -3.565 -1.224 -9.312 1.00 10.00 C ATOM 646 CE2 TYR A 41 -2.090 -2.710 -10.570 1.00 10.00 C ATOM 647 CZ TYR A 41 -2.858 -1.529 -10.494 1.00 10.00 C ATOM 648 OH TYR A 41 -2.872 -0.652 -11.532 1.00 10.00 O ATOM 0 H TYR A 41 -1.511 -5.394 -4.820 1.00 10.00 H new ATOM 0 HA TYR A 41 -1.980 -2.715 -5.990 1.00 10.00 H new ATOM 0 HB2 TYR A 41 -2.244 -5.173 -7.433 1.00 10.00 H new ATOM 0 HB3 TYR A 41 -3.862 -4.637 -7.028 1.00 10.00 H new ATOM 0 HD1 TYR A 41 -4.069 -1.873 -7.319 1.00 10.00 H new ATOM 0 HD2 TYR A 41 -1.446 -4.482 -9.519 1.00 10.00 H new ATOM 0 HE1 TYR A 41 -4.134 -0.309 -9.244 1.00 10.00 H new ATOM 0 HE2 TYR A 41 -1.536 -2.939 -11.468 1.00 10.00 H new ATOM 0 HH TYR A 41 -2.170 0.019 -11.403 1.00 10.00 H new ATOM 658 N GLU A 42 -3.999 -2.561 -4.529 1.00 10.00 N ATOM 659 CA GLU A 42 -5.164 -2.428 -3.671 1.00 10.00 C ATOM 660 C GLU A 42 -6.375 -2.107 -4.556 1.00 10.00 C ATOM 661 O GLU A 42 -7.261 -1.404 -4.097 1.00 10.00 O ATOM 662 CB GLU A 42 -4.884 -1.383 -2.566 1.00 10.00 C ATOM 663 CG GLU A 42 -5.680 -1.656 -1.283 1.00 10.00 C ATOM 664 CD GLU A 42 -5.403 -0.584 -0.211 1.00 10.00 C ATOM 665 OE1 GLU A 42 -4.385 -0.685 0.511 1.00 10.00 O ATOM 666 OE2 GLU A 42 -6.213 0.358 -0.064 1.00 10.00 O ATOM 0 H GLU A 42 -3.683 -1.678 -4.930 1.00 10.00 H new ATOM 0 HA GLU A 42 -5.390 -3.354 -3.142 1.00 10.00 H new ATOM 0 HB2 GLU A 42 -3.819 -1.380 -2.335 1.00 10.00 H new ATOM 0 HB3 GLU A 42 -5.132 -0.389 -2.939 1.00 10.00 H new ATOM 0 HG2 GLU A 42 -6.746 -1.677 -1.512 1.00 10.00 H new ATOM 0 HG3 GLU A 42 -5.418 -2.639 -0.893 1.00 10.00 H new ATOM 673 N VAL A 43 -6.419 -2.568 -5.820 1.00 10.00 N ATOM 674 CA VAL A 43 -7.612 -2.471 -6.673 1.00 10.00 C ATOM 675 C VAL A 43 -7.658 -3.549 -7.768 1.00 10.00 C ATOM 676 O VAL A 43 -8.727 -4.129 -7.967 1.00 10.00 O ATOM 677 CB VAL A 43 -7.795 -1.041 -7.249 1.00 10.00 C ATOM 678 CG1 VAL A 43 -6.622 -0.503 -8.071 1.00 10.00 C ATOM 679 CG2 VAL A 43 -9.071 -0.908 -8.085 1.00 10.00 C ATOM 0 H VAL A 43 -5.626 -3.018 -6.276 1.00 10.00 H new ATOM 0 HA VAL A 43 -8.466 -2.669 -6.026 1.00 10.00 H new ATOM 0 HB VAL A 43 -7.860 -0.431 -6.348 1.00 10.00 H new ATOM 0 HG11 VAL A 43 -6.856 0.501 -8.424 1.00 10.00 H new ATOM 0 HG12 VAL A 43 -5.727 -0.470 -7.450 1.00 10.00 H new ATOM 0 HG13 VAL A 43 -6.446 -1.157 -8.926 1.00 10.00 H new ATOM 0 HG21 VAL A 43 -9.153 0.110 -8.465 1.00 10.00 H new ATOM 0 HG22 VAL A 43 -9.032 -1.605 -8.922 1.00 10.00 H new ATOM 0 HG23 VAL A 43 -9.938 -1.134 -7.464 1.00 10.00 H new ATOM 689 N TRP A 44 -6.554 -3.824 -8.481 1.00 10.00 N ATOM 690 CA TRP A 44 -6.584 -4.745 -9.621 1.00 10.00 C ATOM 691 C TRP A 44 -6.997 -6.146 -9.152 1.00 10.00 C ATOM 692 O TRP A 44 -6.658 -6.572 -8.046 1.00 10.00 O ATOM 693 CB TRP A 44 -5.232 -4.755 -10.360 1.00 10.00 C ATOM 694 CG TRP A 44 -5.145 -5.509 -11.663 1.00 10.00 C ATOM 695 CD1 TRP A 44 -6.108 -5.594 -12.613 1.00 10.00 C ATOM 696 CD2 TRP A 44 -3.999 -6.236 -12.217 1.00 10.00 C ATOM 697 NE1 TRP A 44 -5.663 -6.367 -13.668 1.00 10.00 N ATOM 698 CE2 TRP A 44 -4.364 -6.778 -13.485 1.00 10.00 C ATOM 699 CE3 TRP A 44 -2.679 -6.487 -11.783 1.00 10.00 C ATOM 700 CZ2 TRP A 44 -3.481 -7.541 -14.263 1.00 10.00 C ATOM 701 CZ3 TRP A 44 -1.778 -7.244 -12.558 1.00 10.00 C ATOM 702 CH2 TRP A 44 -2.177 -7.772 -13.798 1.00 10.00 C ATOM 0 H TRP A 44 -5.636 -3.423 -8.287 1.00 10.00 H new ATOM 0 HA TRP A 44 -7.330 -4.399 -10.337 1.00 10.00 H new ATOM 0 HB2 TRP A 44 -4.949 -3.720 -10.553 1.00 10.00 H new ATOM 0 HB3 TRP A 44 -4.484 -5.169 -9.684 1.00 10.00 H new ATOM 0 HD1 TRP A 44 -7.080 -5.126 -12.554 1.00 10.00 H new ATOM 0 HE1 TRP A 44 -6.229 -6.604 -14.483 1.00 10.00 H new ATOM 0 HE3 TRP A 44 -2.352 -6.089 -10.834 1.00 10.00 H new ATOM 0 HZ2 TRP A 44 -3.801 -7.947 -15.211 1.00 10.00 H new ATOM 0 HZ3 TRP A 44 -0.775 -7.419 -12.197 1.00 10.00 H new ATOM 0 HH2 TRP A 44 -1.484 -8.352 -14.390 1.00 10.00 H new