USER MOD reduce.3.24.130724 H: found=0, std=0, add=296, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 295 hydrogens (2 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 Single : A 1 ALA N :NH3+ -149:sc= -0.0217 (180deg=-1.01) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -0.233 K(o=-0.23,f=-1.9) USER MOD Single : A 13 THR OG1 : rot 81:sc= -0.751 USER MOD Single : A 16 GLN : amide:sc=-0.00181 K(o=-0.0018,f=-0.53) USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 TYR OH : rot 152:sc= 0.0429 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.0217 K(o=-0.022,f=-1.3!) USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 92:sc= 1.26 USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -23.834 2.150 -1.835 1.00 0.00 N ATOM 2 CA ALA A 1 -24.344 3.404 -2.457 1.00 0.00 C ATOM 3 C ALA A 1 -24.030 4.669 -1.645 1.00 0.00 C ATOM 4 O ALA A 1 -23.365 5.534 -2.203 1.00 0.00 O ATOM 5 CB ALA A 1 -25.822 3.288 -2.842 1.00 0.00 C ATOM 0 H1 ALA A 1 -23.594 1.465 -2.580 1.00 0.00 H new ATOM 0 H2 ALA A 1 -22.985 2.362 -1.273 1.00 0.00 H new ATOM 0 H3 ALA A 1 -24.566 1.746 -1.217 1.00 0.00 H new ATOM 0 HA ALA A 1 -23.786 3.529 -3.385 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -26.155 4.223 -3.292 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -25.949 2.475 -3.557 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -26.415 3.083 -1.951 1.00 0.00 H new ATOM 13 N PRO A 2 -24.478 4.834 -0.378 1.00 0.00 N ATOM 14 CA PRO A 2 -24.132 6.000 0.446 1.00 0.00 C ATOM 15 C PRO A 2 -22.712 5.940 1.045 1.00 0.00 C ATOM 16 O PRO A 2 -22.261 6.896 1.671 1.00 0.00 O ATOM 17 CB PRO A 2 -25.197 6.052 1.547 1.00 0.00 C ATOM 18 CG PRO A 2 -25.684 4.610 1.691 1.00 0.00 C ATOM 19 CD PRO A 2 -25.340 3.925 0.368 1.00 0.00 C ATOM 0 HA PRO A 2 -24.121 6.900 -0.169 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -24.780 6.424 2.483 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -26.014 6.720 1.275 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -25.195 4.113 2.529 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -26.756 4.576 1.883 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -24.835 2.976 0.546 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -26.245 3.703 -0.197 1.00 0.00 H new ATOM 27 N LEU A 3 -22.015 4.820 0.865 1.00 0.00 N ATOM 28 CA LEU A 3 -20.607 4.646 1.215 1.00 0.00 C ATOM 29 C LEU A 3 -19.723 5.416 0.215 1.00 0.00 C ATOM 30 O LEU A 3 -20.075 5.521 -0.955 1.00 0.00 O ATOM 31 CB LEU A 3 -20.291 3.134 1.224 1.00 0.00 C ATOM 32 CG LEU A 3 -19.350 2.750 2.373 1.00 0.00 C ATOM 33 CD1 LEU A 3 -20.036 2.905 3.743 1.00 0.00 C ATOM 34 CD2 LEU A 3 -18.824 1.313 2.185 1.00 0.00 C ATOM 0 H LEU A 3 -22.428 3.981 0.458 1.00 0.00 H new ATOM 0 HA LEU A 3 -20.399 5.050 2.206 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -21.220 2.570 1.312 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -19.837 2.853 0.274 1.00 0.00 H new ATOM 0 HG LEU A 3 -18.503 3.436 2.351 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -19.339 2.624 4.533 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -20.342 3.942 3.881 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -20.913 2.259 3.786 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -18.158 1.058 3.010 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -19.663 0.618 2.168 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -18.278 1.246 1.244 1.00 0.00 H new ATOM 46 N GLU A 4 -18.551 5.872 0.680 1.00 0.00 N ATOM 47 CA GLU A 4 -17.597 6.709 -0.067 1.00 0.00 C ATOM 48 C GLU A 4 -18.137 8.140 -0.301 1.00 0.00 C ATOM 49 O GLU A 4 -18.700 8.436 -1.358 1.00 0.00 O ATOM 50 CB GLU A 4 -17.120 5.994 -1.360 1.00 0.00 C ATOM 51 CG GLU A 4 -15.685 6.389 -1.741 1.00 0.00 C ATOM 52 CD GLU A 4 -15.416 6.291 -3.252 1.00 0.00 C ATOM 53 OE1 GLU A 4 -15.364 5.150 -3.765 1.00 0.00 O ATOM 54 OE2 GLU A 4 -15.220 7.356 -3.888 1.00 0.00 O ATOM 0 H GLU A 4 -18.228 5.660 1.624 1.00 0.00 H new ATOM 0 HA GLU A 4 -16.707 6.843 0.548 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -17.173 4.915 -1.218 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -17.794 6.241 -2.180 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -15.495 7.410 -1.409 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -14.984 5.745 -1.210 1.00 0.00 H new ATOM 61 N PRO A 5 -18.015 9.061 0.684 1.00 0.00 N ATOM 62 CA PRO A 5 -18.485 10.432 0.556 1.00 0.00 C ATOM 63 C PRO A 5 -17.603 11.242 -0.404 1.00 0.00 C ATOM 64 O PRO A 5 -16.464 11.585 -0.085 1.00 0.00 O ATOM 65 CB PRO A 5 -18.505 11.017 1.970 1.00 0.00 C ATOM 66 CG PRO A 5 -17.524 10.166 2.765 1.00 0.00 C ATOM 67 CD PRO A 5 -17.377 8.859 1.979 1.00 0.00 C ATOM 0 HA PRO A 5 -19.483 10.468 0.120 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -18.206 12.065 1.967 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -19.505 10.972 2.401 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -16.563 10.670 2.869 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -17.896 9.977 3.772 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -16.325 8.602 1.854 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -17.846 8.033 2.514 1.00 0.00 H new ATOM 75 N VAL A 6 -18.141 11.537 -1.589 1.00 0.00 N ATOM 76 CA VAL A 6 -17.475 12.313 -2.643 1.00 0.00 C ATOM 77 C VAL A 6 -17.565 13.812 -2.317 1.00 0.00 C ATOM 78 O VAL A 6 -18.654 14.353 -2.122 1.00 0.00 O ATOM 79 CB VAL A 6 -18.028 11.967 -4.048 1.00 0.00 C ATOM 80 CG1 VAL A 6 -18.055 10.439 -4.275 1.00 0.00 C ATOM 81 CG2 VAL A 6 -19.422 12.542 -4.346 1.00 0.00 C ATOM 0 H VAL A 6 -19.079 11.235 -1.852 1.00 0.00 H new ATOM 0 HA VAL A 6 -16.420 12.041 -2.671 1.00 0.00 H new ATOM 0 HB VAL A 6 -17.335 12.445 -4.740 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -18.448 10.226 -5.269 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -17.044 10.041 -4.191 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -18.693 9.971 -3.525 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -19.729 12.250 -5.350 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -20.138 12.155 -3.621 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -19.389 13.629 -4.279 1.00 0.00 H new ATOM 91 N TYR A 7 -16.414 14.482 -2.226 1.00 0.00 N ATOM 92 CA TYR A 7 -16.328 15.907 -1.881 1.00 0.00 C ATOM 93 C TYR A 7 -15.869 16.731 -3.093 1.00 0.00 C ATOM 94 O TYR A 7 -15.140 16.205 -3.935 1.00 0.00 O ATOM 95 CB TYR A 7 -15.377 16.077 -0.678 1.00 0.00 C ATOM 96 CG TYR A 7 -16.012 16.748 0.523 1.00 0.00 C ATOM 97 CD1 TYR A 7 -17.069 16.112 1.202 1.00 0.00 C ATOM 98 CD2 TYR A 7 -15.556 18.007 0.957 1.00 0.00 C ATOM 99 CE1 TYR A 7 -17.680 16.737 2.307 1.00 0.00 C ATOM 100 CE2 TYR A 7 -16.169 18.643 2.058 1.00 0.00 C ATOM 101 CZ TYR A 7 -17.231 18.003 2.736 1.00 0.00 C ATOM 102 OH TYR A 7 -17.815 18.605 3.807 1.00 0.00 O ATOM 0 H TYR A 7 -15.506 14.048 -2.391 1.00 0.00 H new ATOM 0 HA TYR A 7 -17.313 16.279 -1.600 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -15.007 15.096 -0.379 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -14.512 16.661 -0.992 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -17.412 15.142 0.875 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -14.735 18.488 0.446 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -18.491 16.247 2.825 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -15.828 19.615 2.381 1.00 0.00 H new ATOM 0 HH TYR A 7 -17.386 19.471 3.970 1.00 0.00 H new ATOM 112 N PRO A 8 -16.227 18.036 -3.181 1.00 0.00 N ATOM 113 CA PRO A 8 -15.755 18.951 -4.224 1.00 0.00 C ATOM 114 C PRO A 8 -14.294 19.365 -3.959 1.00 0.00 C ATOM 115 O PRO A 8 -13.982 20.537 -3.738 1.00 0.00 O ATOM 116 CB PRO A 8 -16.752 20.113 -4.230 1.00 0.00 C ATOM 117 CG PRO A 8 -17.272 20.170 -2.794 1.00 0.00 C ATOM 118 CD PRO A 8 -17.094 18.748 -2.250 1.00 0.00 C ATOM 0 HA PRO A 8 -15.726 18.497 -5.215 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -16.271 21.048 -4.517 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -17.561 19.940 -4.940 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -16.712 20.893 -2.200 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -18.318 20.476 -2.765 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -16.653 18.770 -1.253 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -18.058 18.246 -2.161 1.00 0.00 H new ATOM 126 N GLY A 9 -13.418 18.363 -3.959 1.00 0.00 N ATOM 127 CA GLY A 9 -11.975 18.437 -3.810 1.00 0.00 C ATOM 128 C GLY A 9 -11.379 17.098 -4.239 1.00 0.00 C ATOM 129 O GLY A 9 -11.337 16.822 -5.434 1.00 0.00 O ATOM 0 H GLY A 9 -13.731 17.399 -4.073 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -11.571 19.245 -4.420 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -11.711 18.656 -2.775 1.00 0.00 H new ATOM 133 N ASP A 10 -10.988 16.271 -3.261 1.00 0.00 N ATOM 134 CA ASP A 10 -10.104 15.108 -3.428 1.00 0.00 C ATOM 135 C ASP A 10 -8.732 15.504 -4.027 1.00 0.00 C ATOM 136 O ASP A 10 -8.582 16.600 -4.569 1.00 0.00 O ATOM 137 CB ASP A 10 -10.822 13.980 -4.203 1.00 0.00 C ATOM 138 CG ASP A 10 -10.037 12.675 -4.139 1.00 0.00 C ATOM 139 OD1 ASP A 10 -10.016 12.053 -3.044 1.00 0.00 O ATOM 140 OD2 ASP A 10 -9.352 12.364 -5.138 1.00 0.00 O ATOM 0 H ASP A 10 -11.290 16.398 -2.295 1.00 0.00 H new ATOM 0 HA ASP A 10 -9.875 14.705 -2.442 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -11.818 13.828 -3.788 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -10.953 14.277 -5.244 1.00 0.00 H new ATOM 145 N ASN A 11 -7.714 14.635 -3.909 1.00 0.00 N ATOM 146 CA ASN A 11 -6.376 14.846 -4.469 1.00 0.00 C ATOM 147 C ASN A 11 -5.772 16.239 -4.201 1.00 0.00 C ATOM 148 O ASN A 11 -5.815 17.146 -5.035 1.00 0.00 O ATOM 149 CB ASN A 11 -6.408 14.505 -5.966 1.00 0.00 C ATOM 150 CG ASN A 11 -5.055 14.674 -6.640 1.00 0.00 C ATOM 151 OD1 ASN A 11 -4.011 14.792 -6.016 1.00 0.00 O ATOM 152 ND2 ASN A 11 -5.029 14.695 -7.955 1.00 0.00 N ATOM 0 H ASN A 11 -7.804 13.749 -3.411 1.00 0.00 H new ATOM 0 HA ASN A 11 -5.698 14.173 -3.945 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -6.745 13.476 -6.092 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -7.138 15.143 -6.463 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -4.142 14.809 -8.446 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -5.896 14.597 -8.484 1.00 0.00 H new ATOM 159 N ALA A 12 -5.140 16.399 -3.044 1.00 0.00 N ATOM 160 CA ALA A 12 -4.424 17.604 -2.659 1.00 0.00 C ATOM 161 C ALA A 12 -3.236 17.212 -1.788 1.00 0.00 C ATOM 162 O ALA A 12 -3.295 16.149 -1.175 1.00 0.00 O ATOM 163 CB ALA A 12 -5.399 18.512 -1.893 1.00 0.00 C ATOM 0 H ALA A 12 -5.112 15.672 -2.329 1.00 0.00 H new ATOM 0 HA ALA A 12 -4.048 18.140 -3.530 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -4.886 19.425 -1.592 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -6.242 18.765 -2.536 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.762 17.991 -1.007 1.00 0.00 H new ATOM 169 N THR A 13 -2.220 18.082 -1.697 1.00 0.00 N ATOM 170 CA THR A 13 -0.960 17.949 -0.942 1.00 0.00 C ATOM 171 C THR A 13 -0.146 16.654 -1.214 1.00 0.00 C ATOM 172 O THR A 13 -0.697 15.556 -1.323 1.00 0.00 O ATOM 173 CB THR A 13 -1.186 18.207 0.563 1.00 0.00 C ATOM 174 OG1 THR A 13 0.042 18.283 1.235 1.00 0.00 O ATOM 175 CG2 THR A 13 -1.991 17.156 1.315 1.00 0.00 C ATOM 0 H THR A 13 -2.259 18.974 -2.191 1.00 0.00 H new ATOM 0 HA THR A 13 -0.312 18.733 -1.334 1.00 0.00 H new ATOM 0 HB THR A 13 -1.757 19.136 0.565 1.00 0.00 H new ATOM 0 HG1 THR A 13 0.425 19.177 1.116 1.00 0.00 H new ATOM 0 HG21 THR A 13 -2.082 17.448 2.361 1.00 0.00 H new ATOM 0 HG22 THR A 13 -2.984 17.073 0.873 1.00 0.00 H new ATOM 0 HG23 THR A 13 -1.484 16.193 1.249 1.00 0.00 H new ATOM 183 N PRO A 14 1.201 16.719 -1.285 1.00 0.00 N ATOM 184 CA PRO A 14 1.987 15.510 -1.492 1.00 0.00 C ATOM 185 C PRO A 14 1.874 14.550 -0.299 1.00 0.00 C ATOM 186 O PRO A 14 2.036 13.344 -0.490 1.00 0.00 O ATOM 187 CB PRO A 14 3.415 15.973 -1.789 1.00 0.00 C ATOM 188 CG PRO A 14 3.507 17.403 -1.255 1.00 0.00 C ATOM 189 CD PRO A 14 2.065 17.869 -1.052 1.00 0.00 C ATOM 0 HA PRO A 14 1.616 14.922 -2.332 1.00 0.00 H new ATOM 0 HB2 PRO A 14 4.145 15.326 -1.303 1.00 0.00 H new ATOM 0 HB3 PRO A 14 3.622 15.941 -2.859 1.00 0.00 H new ATOM 0 HG2 PRO A 14 4.063 17.435 -0.318 1.00 0.00 H new ATOM 0 HG3 PRO A 14 4.031 18.050 -1.959 1.00 0.00 H new ATOM 0 HD2 PRO A 14 1.925 18.257 -0.043 1.00 0.00 H new ATOM 0 HD3 PRO A 14 1.822 18.678 -1.741 1.00 0.00 H new ATOM 197 N GLU A 15 1.505 15.034 0.898 1.00 0.00 N ATOM 198 CA GLU A 15 1.359 14.211 2.111 1.00 0.00 C ATOM 199 C GLU A 15 0.064 13.377 2.124 1.00 0.00 C ATOM 200 O GLU A 15 -0.062 12.436 2.899 1.00 0.00 O ATOM 201 CB GLU A 15 1.479 15.119 3.364 1.00 0.00 C ATOM 202 CG GLU A 15 1.578 14.314 4.682 1.00 0.00 C ATOM 203 CD GLU A 15 2.396 14.998 5.798 1.00 0.00 C ATOM 204 OE1 GLU A 15 1.807 15.839 6.515 1.00 0.00 O ATOM 205 OE2 GLU A 15 3.580 14.620 5.992 1.00 0.00 O ATOM 0 H GLU A 15 1.297 16.020 1.053 1.00 0.00 H new ATOM 0 HA GLU A 15 2.166 13.479 2.120 1.00 0.00 H new ATOM 0 HB2 GLU A 15 2.360 15.753 3.264 1.00 0.00 H new ATOM 0 HB3 GLU A 15 0.614 15.780 3.412 1.00 0.00 H new ATOM 0 HG2 GLU A 15 0.570 14.126 5.053 1.00 0.00 H new ATOM 0 HG3 GLU A 15 2.025 13.344 4.466 1.00 0.00 H new ATOM 212 N GLN A 16 -0.877 13.674 1.216 1.00 0.00 N ATOM 213 CA GLN A 16 -2.073 12.861 0.994 1.00 0.00 C ATOM 214 C GLN A 16 -1.918 12.023 -0.277 1.00 0.00 C ATOM 215 O GLN A 16 -2.292 10.852 -0.286 1.00 0.00 O ATOM 216 CB GLN A 16 -3.321 13.754 0.917 1.00 0.00 C ATOM 217 CG GLN A 16 -4.574 13.112 1.526 1.00 0.00 C ATOM 218 CD GLN A 16 -4.808 13.457 3.000 1.00 0.00 C ATOM 219 OE1 GLN A 16 -3.976 14.000 3.713 1.00 0.00 O ATOM 220 NE2 GLN A 16 -5.980 13.144 3.515 1.00 0.00 N ATOM 0 H GLN A 16 -0.825 14.494 0.611 1.00 0.00 H new ATOM 0 HA GLN A 16 -2.196 12.180 1.836 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -3.118 14.693 1.431 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -3.519 13.998 -0.127 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -5.445 13.425 0.949 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -4.498 12.029 1.426 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -6.687 12.691 2.936 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -6.180 13.355 4.493 1.00 0.00 H new ATOM 229 N MET A 17 -1.301 12.575 -1.330 1.00 0.00 N ATOM 230 CA MET A 17 -1.081 11.887 -2.603 1.00 0.00 C ATOM 231 C MET A 17 -0.091 10.739 -2.452 1.00 0.00 C ATOM 232 O MET A 17 -0.364 9.631 -2.927 1.00 0.00 O ATOM 233 CB MET A 17 -0.616 12.917 -3.649 1.00 0.00 C ATOM 234 CG MET A 17 -1.755 13.307 -4.598 1.00 0.00 C ATOM 235 SD MET A 17 -1.858 12.315 -6.115 1.00 0.00 S ATOM 236 CE MET A 17 -0.599 13.162 -7.109 1.00 0.00 C ATOM 0 H MET A 17 -0.936 13.527 -1.318 1.00 0.00 H new ATOM 0 HA MET A 17 -2.015 11.438 -2.940 1.00 0.00 H new ATOM 0 HB2 MET A 17 -0.241 13.807 -3.143 1.00 0.00 H new ATOM 0 HB3 MET A 17 0.213 12.504 -4.224 1.00 0.00 H new ATOM 0 HG2 MET A 17 -2.700 13.224 -4.062 1.00 0.00 H new ATOM 0 HG3 MET A 17 -1.636 14.355 -4.874 1.00 0.00 H new ATOM 0 HE1 MET A 17 -0.524 12.683 -8.085 1.00 0.00 H new ATOM 0 HE2 MET A 17 -0.880 14.207 -7.238 1.00 0.00 H new ATOM 0 HE3 MET A 17 0.364 13.105 -6.602 1.00 0.00 H new ATOM 245 N ALA A 18 1.019 10.949 -1.725 1.00 0.00 N ATOM 246 CA ALA A 18 1.957 9.870 -1.443 1.00 0.00 C ATOM 247 C ALA A 18 1.332 8.772 -0.564 1.00 0.00 C ATOM 248 O ALA A 18 1.703 7.608 -0.653 1.00 0.00 O ATOM 249 CB ALA A 18 3.215 10.465 -0.803 1.00 0.00 C ATOM 0 H ALA A 18 1.280 11.852 -1.328 1.00 0.00 H new ATOM 0 HA ALA A 18 2.226 9.381 -2.379 1.00 0.00 H new ATOM 0 HB1 ALA A 18 3.925 9.667 -0.587 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.669 11.179 -1.490 1.00 0.00 H new ATOM 0 HB3 ALA A 18 2.947 10.973 0.124 1.00 0.00 H new ATOM 255 N ARG A 19 0.327 9.149 0.247 1.00 0.00 N ATOM 256 CA ARG A 19 -0.363 8.216 1.142 1.00 0.00 C ATOM 257 C ARG A 19 -1.403 7.377 0.406 1.00 0.00 C ATOM 258 O ARG A 19 -1.418 6.162 0.567 1.00 0.00 O ATOM 259 CB ARG A 19 -0.969 8.977 2.335 1.00 0.00 C ATOM 260 CG ARG A 19 -0.711 8.241 3.664 1.00 0.00 C ATOM 261 CD ARG A 19 -0.113 9.173 4.729 1.00 0.00 C ATOM 262 NE ARG A 19 -1.137 10.028 5.350 1.00 0.00 N ATOM 263 CZ ARG A 19 -2.022 9.657 6.269 1.00 0.00 C ATOM 264 NH1 ARG A 19 -2.040 8.422 6.744 1.00 0.00 N ATOM 265 NH2 ARG A 19 -2.907 10.499 6.733 1.00 0.00 N ATOM 0 H ARG A 19 -0.025 10.105 0.297 1.00 0.00 H new ATOM 0 HA ARG A 19 0.372 7.510 1.529 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -0.542 9.979 2.384 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -2.042 9.095 2.186 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -1.646 7.821 4.034 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -0.033 7.406 3.491 1.00 0.00 H new ATOM 0 HD2 ARG A 19 0.377 8.577 5.499 1.00 0.00 H new ATOM 0 HD3 ARG A 19 0.655 9.799 4.274 1.00 0.00 H new ATOM 0 HE ARG A 19 -1.171 11.001 5.045 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -1.366 7.735 6.405 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -2.727 8.157 7.449 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -2.926 11.459 6.390 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -3.579 10.196 7.438 1.00 0.00 H new ATOM 279 N TYR A 20 -2.221 8.015 -0.443 1.00 0.00 N ATOM 280 CA TYR A 20 -3.208 7.384 -1.314 1.00 0.00 C ATOM 281 C TYR A 20 -2.551 6.312 -2.201 1.00 0.00 C ATOM 282 O TYR A 20 -3.023 5.178 -2.263 1.00 0.00 O ATOM 283 CB TYR A 20 -3.865 8.476 -2.162 1.00 0.00 C ATOM 284 CG TYR A 20 -5.165 9.070 -1.618 1.00 0.00 C ATOM 285 CD1 TYR A 20 -5.234 9.584 -0.306 1.00 0.00 C ATOM 286 CD2 TYR A 20 -6.299 9.142 -2.452 1.00 0.00 C ATOM 287 CE1 TYR A 20 -6.417 10.183 0.155 1.00 0.00 C ATOM 288 CE2 TYR A 20 -7.481 9.751 -1.999 1.00 0.00 C ATOM 289 CZ TYR A 20 -7.541 10.295 -0.699 1.00 0.00 C ATOM 290 OH TYR A 20 -8.662 10.952 -0.288 1.00 0.00 O ATOM 0 H TYR A 20 -2.208 9.030 -0.541 1.00 0.00 H new ATOM 0 HA TYR A 20 -3.965 6.879 -0.714 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -3.147 9.286 -2.292 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -4.065 8.066 -3.152 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -4.375 9.517 0.345 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -6.259 8.725 -3.448 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -6.470 10.560 1.166 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -8.344 9.803 -2.646 1.00 0.00 H new ATOM 0 HH TYR A 20 -9.131 11.318 -1.067 1.00 0.00 H new ATOM 300 N TYR A 21 -1.436 6.653 -2.861 1.00 0.00 N ATOM 301 CA TYR A 21 -0.700 5.735 -3.709 1.00 0.00 C ATOM 302 C TYR A 21 -0.132 4.542 -2.909 1.00 0.00 C ATOM 303 O TYR A 21 -0.249 3.387 -3.328 1.00 0.00 O ATOM 304 CB TYR A 21 0.427 6.498 -4.417 1.00 0.00 C ATOM 305 CG TYR A 21 0.891 5.870 -5.712 1.00 0.00 C ATOM 306 CD1 TYR A 21 1.515 4.608 -5.706 1.00 0.00 C ATOM 307 CD2 TYR A 21 0.700 6.544 -6.932 1.00 0.00 C ATOM 308 CE1 TYR A 21 1.940 4.016 -6.909 1.00 0.00 C ATOM 309 CE2 TYR A 21 1.144 5.975 -8.141 1.00 0.00 C ATOM 310 CZ TYR A 21 1.765 4.712 -8.128 1.00 0.00 C ATOM 311 OH TYR A 21 2.230 4.153 -9.277 1.00 0.00 O ATOM 0 H TYR A 21 -1.024 7.585 -2.814 1.00 0.00 H new ATOM 0 HA TYR A 21 -1.386 5.322 -4.448 1.00 0.00 H new ATOM 0 HB2 TYR A 21 0.089 7.514 -4.621 1.00 0.00 H new ATOM 0 HB3 TYR A 21 1.278 6.575 -3.740 1.00 0.00 H new ATOM 0 HD1 TYR A 21 1.669 4.091 -4.771 1.00 0.00 H new ATOM 0 HD2 TYR A 21 0.209 7.506 -6.941 1.00 0.00 H new ATOM 0 HE1 TYR A 21 2.397 3.037 -6.902 1.00 0.00 H new ATOM 0 HE2 TYR A 21 1.009 6.504 -9.073 1.00 0.00 H new ATOM 0 HH TYR A 21 2.036 4.747 -10.032 1.00 0.00 H new ATOM 321 N SER A 22 0.464 4.812 -1.742 1.00 0.00 N ATOM 322 CA SER A 22 0.964 3.768 -0.838 1.00 0.00 C ATOM 323 C SER A 22 -0.167 2.836 -0.389 1.00 0.00 C ATOM 324 O SER A 22 -0.012 1.614 -0.391 1.00 0.00 O ATOM 325 CB SER A 22 1.656 4.430 0.358 1.00 0.00 C ATOM 326 OG SER A 22 2.213 3.455 1.224 1.00 0.00 O ATOM 0 H SER A 22 0.614 5.760 -1.397 1.00 0.00 H new ATOM 0 HA SER A 22 1.689 3.150 -1.368 1.00 0.00 H new ATOM 0 HB2 SER A 22 2.441 5.099 0.005 1.00 0.00 H new ATOM 0 HB3 SER A 22 0.939 5.041 0.906 1.00 0.00 H new ATOM 0 HG SER A 22 2.651 3.900 1.979 1.00 0.00 H new ATOM 332 N ALA A 23 -1.346 3.415 -0.093 1.00 0.00 N ATOM 333 CA ALA A 23 -2.556 2.662 0.202 1.00 0.00 C ATOM 334 C ALA A 23 -2.966 1.768 -0.972 1.00 0.00 C ATOM 335 O ALA A 23 -3.338 0.631 -0.727 1.00 0.00 O ATOM 336 CB ALA A 23 -3.697 3.594 0.613 1.00 0.00 C ATOM 0 H ALA A 23 -1.475 4.426 -0.054 1.00 0.00 H new ATOM 0 HA ALA A 23 -2.336 2.008 1.046 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -4.589 3.005 0.828 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -3.408 4.152 1.503 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -3.909 4.290 -0.199 1.00 0.00 H new ATOM 342 N LEU A 24 -2.837 2.225 -2.228 1.00 0.00 N ATOM 343 CA LEU A 24 -3.080 1.392 -3.407 1.00 0.00 C ATOM 344 C LEU A 24 -2.161 0.165 -3.408 1.00 0.00 C ATOM 345 O LEU A 24 -2.652 -0.962 -3.497 1.00 0.00 O ATOM 346 CB LEU A 24 -2.929 2.193 -4.717 1.00 0.00 C ATOM 347 CG LEU A 24 -4.262 2.475 -5.435 1.00 0.00 C ATOM 348 CD1 LEU A 24 -3.988 3.344 -6.660 1.00 0.00 C ATOM 349 CD2 LEU A 24 -4.949 1.191 -5.915 1.00 0.00 C ATOM 0 H LEU A 24 -2.561 3.182 -2.450 1.00 0.00 H new ATOM 0 HA LEU A 24 -4.113 1.048 -3.354 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -2.439 3.141 -4.497 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.273 1.645 -5.393 1.00 0.00 H new ATOM 0 HG LEU A 24 -4.919 2.972 -4.721 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -4.925 3.550 -7.177 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -3.533 4.283 -6.345 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -3.310 2.820 -7.334 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -5.884 1.444 -6.415 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -4.295 0.667 -6.612 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -5.157 0.548 -5.060 1.00 0.00 H new ATOM 361 N ARG A 25 -0.840 0.363 -3.266 1.00 0.00 N ATOM 362 CA ARG A 25 0.118 -0.761 -3.224 1.00 0.00 C ATOM 363 C ARG A 25 -0.246 -1.754 -2.127 1.00 0.00 C ATOM 364 O ARG A 25 -0.286 -2.956 -2.377 1.00 0.00 O ATOM 365 CB ARG A 25 1.561 -0.249 -3.049 1.00 0.00 C ATOM 366 CG ARG A 25 2.594 -1.116 -3.792 1.00 0.00 C ATOM 367 CD ARG A 25 2.355 -1.054 -5.308 1.00 0.00 C ATOM 368 NE ARG A 25 3.594 -1.226 -6.089 1.00 0.00 N ATOM 369 CZ ARG A 25 3.791 -0.807 -7.335 1.00 0.00 C ATOM 370 NH1 ARG A 25 2.838 -0.211 -8.017 1.00 0.00 N ATOM 371 NH2 ARG A 25 4.950 -0.969 -7.926 1.00 0.00 N ATOM 0 H ARG A 25 -0.410 1.284 -3.179 1.00 0.00 H new ATOM 0 HA ARG A 25 0.060 -1.284 -4.178 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.625 0.777 -3.413 1.00 0.00 H new ATOM 0 HB3 ARG A 25 1.808 -0.227 -1.988 1.00 0.00 H new ATOM 0 HG2 ARG A 25 3.602 -0.769 -3.562 1.00 0.00 H new ATOM 0 HG3 ARG A 25 2.526 -2.148 -3.449 1.00 0.00 H new ATOM 0 HD2 ARG A 25 1.642 -1.829 -5.591 1.00 0.00 H new ATOM 0 HD3 ARG A 25 1.902 -0.096 -5.561 1.00 0.00 H new ATOM 0 HE ARG A 25 4.368 -1.709 -5.633 1.00 0.00 H new ATOM 0 HH11 ARG A 25 1.923 -0.061 -7.591 1.00 0.00 H new ATOM 0 HH12 ARG A 25 3.013 0.102 -8.972 1.00 0.00 H new ATOM 0 HH21 ARG A 25 5.717 -1.422 -7.429 1.00 0.00 H new ATOM 0 HH22 ARG A 25 5.085 -0.642 -8.883 1.00 0.00 H new ATOM 385 N ARG A 26 -0.558 -1.245 -0.929 1.00 0.00 N ATOM 386 CA ARG A 26 -0.966 -2.069 0.204 1.00 0.00 C ATOM 387 C ARG A 26 -2.283 -2.784 -0.047 1.00 0.00 C ATOM 388 O ARG A 26 -2.337 -3.982 0.164 1.00 0.00 O ATOM 389 CB ARG A 26 -1.017 -1.234 1.481 1.00 0.00 C ATOM 390 CG ARG A 26 -0.789 -2.123 2.710 1.00 0.00 C ATOM 391 CD ARG A 26 -0.457 -1.283 3.948 1.00 0.00 C ATOM 392 NE ARG A 26 0.803 -0.530 3.770 1.00 0.00 N ATOM 393 CZ ARG A 26 2.043 -1.002 3.802 1.00 0.00 C ATOM 394 NH1 ARG A 26 2.299 -2.246 4.124 1.00 0.00 N ATOM 395 NH2 ARG A 26 3.054 -0.225 3.492 1.00 0.00 N ATOM 0 H ARG A 26 -0.533 -0.246 -0.722 1.00 0.00 H new ATOM 0 HA ARG A 26 -0.213 -2.847 0.332 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -0.258 -0.453 1.443 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -1.983 -0.736 1.559 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -1.681 -2.720 2.901 1.00 0.00 H new ATOM 0 HG3 ARG A 26 0.025 -2.820 2.512 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -1.273 -0.588 4.147 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -0.373 -1.933 4.819 1.00 0.00 H new ATOM 0 HE ARG A 26 0.708 0.472 3.603 1.00 0.00 H new ATOM 0 HH11 ARG A 26 1.535 -2.880 4.359 1.00 0.00 H new ATOM 0 HH12 ARG A 26 3.262 -2.581 4.140 1.00 0.00 H new ATOM 0 HH21 ARG A 26 2.888 0.745 3.225 1.00 0.00 H new ATOM 0 HH22 ARG A 26 4.006 -0.591 3.518 1.00 0.00 H new ATOM 409 N TYR A 27 -3.314 -2.080 -0.522 1.00 0.00 N ATOM 410 CA TYR A 27 -4.627 -2.614 -0.882 1.00 0.00 C ATOM 411 C TYR A 27 -4.498 -3.749 -1.904 1.00 0.00 C ATOM 412 O TYR A 27 -5.103 -4.796 -1.736 1.00 0.00 O ATOM 413 CB TYR A 27 -5.500 -1.464 -1.410 1.00 0.00 C ATOM 414 CG TYR A 27 -6.950 -1.784 -1.735 1.00 0.00 C ATOM 415 CD1 TYR A 27 -7.772 -2.332 -0.734 1.00 0.00 C ATOM 416 CD2 TYR A 27 -7.500 -1.458 -2.994 1.00 0.00 C ATOM 417 CE1 TYR A 27 -9.138 -2.549 -0.978 1.00 0.00 C ATOM 418 CE2 TYR A 27 -8.874 -1.657 -3.240 1.00 0.00 C ATOM 419 CZ TYR A 27 -9.704 -2.184 -2.221 1.00 0.00 C ATOM 420 OH TYR A 27 -11.044 -2.340 -2.403 1.00 0.00 O ATOM 0 H TYR A 27 -3.251 -1.073 -0.673 1.00 0.00 H new ATOM 0 HA TYR A 27 -5.104 -3.044 -0.001 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -5.489 -0.664 -0.670 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -5.031 -1.070 -2.312 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -7.351 -2.587 0.227 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -6.867 -1.055 -3.770 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -9.757 -2.996 -0.214 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -9.293 -1.408 -4.204 1.00 0.00 H new ATOM 0 HH TYR A 27 -11.288 -2.046 -3.305 1.00 0.00 H new ATOM 430 N ILE A 28 -3.655 -3.598 -2.922 1.00 0.00 N ATOM 431 CA ILE A 28 -3.427 -4.663 -3.904 1.00 0.00 C ATOM 432 C ILE A 28 -2.669 -5.851 -3.277 1.00 0.00 C ATOM 433 O ILE A 28 -2.940 -7.011 -3.613 1.00 0.00 O ATOM 434 CB ILE A 28 -2.735 -4.051 -5.142 1.00 0.00 C ATOM 435 CG1 ILE A 28 -3.634 -2.972 -5.808 1.00 0.00 C ATOM 436 CG2 ILE A 28 -2.395 -5.144 -6.169 1.00 0.00 C ATOM 437 CD1 ILE A 28 -2.831 -1.999 -6.683 1.00 0.00 C ATOM 0 H ILE A 28 -3.116 -2.749 -3.092 1.00 0.00 H new ATOM 0 HA ILE A 28 -4.374 -5.088 -4.236 1.00 0.00 H new ATOM 0 HB ILE A 28 -1.813 -3.578 -4.804 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -4.394 -3.462 -6.417 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -4.158 -2.412 -5.034 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -1.908 -4.692 -7.033 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -1.724 -5.874 -5.715 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -3.311 -5.642 -6.487 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -3.506 -1.266 -7.125 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -2.089 -1.487 -6.071 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -2.328 -2.553 -7.475 1.00 0.00 H new ATOM 448 N ASN A 29 -1.769 -5.590 -2.315 1.00 0.00 N ATOM 449 CA ASN A 29 -1.061 -6.610 -1.541 1.00 0.00 C ATOM 450 C ASN A 29 -2.019 -7.376 -0.605 1.00 0.00 C ATOM 451 O ASN A 29 -2.138 -8.587 -0.711 1.00 0.00 O ATOM 452 CB ASN A 29 0.118 -5.954 -0.788 1.00 0.00 C ATOM 453 CG ASN A 29 1.244 -6.926 -0.436 1.00 0.00 C ATOM 454 OD1 ASN A 29 1.273 -8.068 -0.848 1.00 0.00 O ATOM 455 ND2 ASN A 29 2.227 -6.460 0.306 1.00 0.00 N ATOM 0 H ASN A 29 -1.511 -4.639 -2.051 1.00 0.00 H new ATOM 0 HA ASN A 29 -0.651 -7.359 -2.218 1.00 0.00 H new ATOM 0 HB2 ASN A 29 0.524 -5.149 -1.400 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -0.257 -5.500 0.129 1.00 0.00 H new ATOM 0 HD21 ASN A 29 3.019 -7.059 0.538 1.00 0.00 H new ATOM 0 HD22 ASN A 29 2.196 -5.500 0.649 1.00 0.00 H new ATOM 462 N MET A 30 -2.753 -6.669 0.271 1.00 0.00 N ATOM 463 CA MET A 30 -3.707 -7.238 1.228 1.00 0.00 C ATOM 464 C MET A 30 -4.902 -7.918 0.551 1.00 0.00 C ATOM 465 O MET A 30 -5.374 -8.927 1.063 1.00 0.00 O ATOM 466 CB MET A 30 -4.194 -6.151 2.205 1.00 0.00 C ATOM 467 CG MET A 30 -4.827 -4.947 1.533 1.00 0.00 C ATOM 468 SD MET A 30 -6.557 -4.596 1.926 1.00 0.00 S ATOM 469 CE MET A 30 -6.309 -3.787 3.520 1.00 0.00 C ATOM 0 H MET A 30 -2.694 -5.653 0.331 1.00 0.00 H new ATOM 0 HA MET A 30 -3.175 -8.014 1.778 1.00 0.00 H new ATOM 0 HB2 MET A 30 -4.918 -6.592 2.890 1.00 0.00 H new ATOM 0 HB3 MET A 30 -3.350 -5.815 2.807 1.00 0.00 H new ATOM 0 HG2 MET A 30 -4.237 -4.067 1.790 1.00 0.00 H new ATOM 0 HG3 MET A 30 -4.746 -5.081 0.454 1.00 0.00 H new ATOM 0 HE1 MET A 30 -7.274 -3.491 3.932 1.00 0.00 H new ATOM 0 HE2 MET A 30 -5.818 -4.477 4.206 1.00 0.00 H new ATOM 0 HE3 MET A 30 -5.685 -2.903 3.386 1.00 0.00 H new ATOM 478 N LEU A 31 -5.350 -7.454 -0.623 1.00 0.00 N ATOM 479 CA LEU A 31 -6.338 -8.162 -1.436 1.00 0.00 C ATOM 480 C LEU A 31 -5.829 -9.510 -1.958 1.00 0.00 C ATOM 481 O LEU A 31 -6.628 -10.397 -2.255 1.00 0.00 O ATOM 482 CB LEU A 31 -6.733 -7.268 -2.619 1.00 0.00 C ATOM 483 CG LEU A 31 -7.764 -6.185 -2.250 1.00 0.00 C ATOM 484 CD1 LEU A 31 -7.887 -5.195 -3.417 1.00 0.00 C ATOM 485 CD2 LEU A 31 -9.153 -6.764 -1.943 1.00 0.00 C ATOM 0 H LEU A 31 -5.035 -6.575 -1.033 1.00 0.00 H new ATOM 0 HA LEU A 31 -7.197 -8.376 -0.800 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -5.839 -6.788 -3.016 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -7.141 -7.891 -3.415 1.00 0.00 H new ATOM 0 HG LEU A 31 -7.408 -5.693 -1.345 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -8.615 -4.424 -3.165 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -6.918 -4.732 -3.605 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -8.215 -5.725 -4.311 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -9.837 -5.954 -1.690 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -9.528 -7.295 -2.818 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -9.082 -7.455 -1.103 1.00 0.00 H new ATOM 497 N THR A 32 -4.504 -9.673 -2.018 1.00 0.00 N ATOM 498 CA THR A 32 -3.806 -10.875 -2.462 1.00 0.00 C ATOM 499 C THR A 32 -3.095 -11.549 -1.271 1.00 0.00 C ATOM 500 O THR A 32 -2.129 -12.289 -1.457 1.00 0.00 O ATOM 501 CB THR A 32 -2.834 -10.550 -3.620 1.00 0.00 C ATOM 502 OG1 THR A 32 -3.339 -9.553 -4.485 1.00 0.00 O ATOM 503 CG2 THR A 32 -2.574 -11.784 -4.496 1.00 0.00 C ATOM 0 H THR A 32 -3.860 -8.931 -1.744 1.00 0.00 H new ATOM 0 HA THR A 32 -4.534 -11.586 -2.852 1.00 0.00 H new ATOM 0 HB THR A 32 -1.921 -10.205 -3.135 1.00 0.00 H new ATOM 0 HG1 THR A 32 -3.037 -8.672 -4.181 1.00 0.00 H new ATOM 0 HG21 THR A 32 -1.887 -11.521 -5.300 1.00 0.00 H new ATOM 0 HG22 THR A 32 -2.135 -12.576 -3.888 1.00 0.00 H new ATOM 0 HG23 THR A 32 -3.515 -12.133 -4.922 1.00 0.00 H new ATOM 511 N ARG A 33 -3.557 -11.289 -0.033 1.00 0.00 N ATOM 512 CA ARG A 33 -3.003 -11.868 1.196 1.00 0.00 C ATOM 513 C ARG A 33 -2.942 -13.411 1.138 1.00 0.00 C ATOM 514 O ARG A 33 -3.765 -14.030 0.453 1.00 0.00 O ATOM 515 CB ARG A 33 -3.807 -11.400 2.424 1.00 0.00 C ATOM 516 CG ARG A 33 -5.286 -11.829 2.405 1.00 0.00 C ATOM 517 CD ARG A 33 -5.885 -11.721 3.809 1.00 0.00 C ATOM 518 NE ARG A 33 -7.351 -11.591 3.770 1.00 0.00 N ATOM 519 CZ ARG A 33 -8.138 -11.365 4.812 1.00 0.00 C ATOM 520 NH1 ARG A 33 -7.659 -11.249 6.030 1.00 0.00 N ATOM 521 NH2 ARG A 33 -9.440 -11.254 4.642 1.00 0.00 N ATOM 0 H ARG A 33 -4.340 -10.659 0.139 1.00 0.00 H new ATOM 0 HA ARG A 33 -1.978 -11.510 1.289 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -3.337 -11.794 3.325 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -3.755 -10.313 2.487 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -5.846 -11.200 1.713 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -5.370 -12.854 2.043 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -5.614 -12.603 4.389 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -5.457 -10.859 4.321 1.00 0.00 H new ATOM 0 HE ARG A 33 -7.801 -11.683 2.859 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -6.656 -11.333 6.194 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -8.290 -11.075 6.812 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -9.842 -11.342 3.709 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -10.046 -11.080 5.444 1.00 0.00 H new ATOM 535 N PRO A 34 -2.072 -14.058 1.935 1.00 0.00 N ATOM 536 CA PRO A 34 -2.039 -15.512 2.053 1.00 0.00 C ATOM 537 C PRO A 34 -3.210 -16.030 2.918 1.00 0.00 C ATOM 538 O PRO A 34 -3.020 -16.592 3.995 1.00 0.00 O ATOM 539 CB PRO A 34 -0.641 -15.823 2.594 1.00 0.00 C ATOM 540 CG PRO A 34 -0.226 -14.581 3.378 1.00 0.00 C ATOM 541 CD PRO A 34 -1.063 -13.440 2.785 1.00 0.00 C ATOM 0 HA PRO A 34 -2.190 -16.033 1.107 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -0.654 -16.705 3.234 1.00 0.00 H new ATOM 0 HB3 PRO A 34 0.058 -16.028 1.783 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -0.423 -14.703 4.443 1.00 0.00 H new ATOM 0 HG3 PRO A 34 0.841 -14.385 3.271 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -1.530 -12.852 3.575 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -0.436 -12.759 2.209 1.00 0.00 H new ATOM 549 N ARG A 35 -4.454 -15.812 2.453 1.00 0.00 N ATOM 550 CA ARG A 35 -5.674 -16.414 3.023 1.00 0.00 C ATOM 551 C ARG A 35 -5.898 -17.851 2.545 1.00 0.00 C ATOM 552 O ARG A 35 -6.557 -18.623 3.235 1.00 0.00 O ATOM 553 CB ARG A 35 -6.894 -15.541 2.663 1.00 0.00 C ATOM 554 CG ARG A 35 -8.150 -15.791 3.524 1.00 0.00 C ATOM 555 CD ARG A 35 -8.274 -14.834 4.720 1.00 0.00 C ATOM 556 NE ARG A 35 -8.049 -15.487 6.017 1.00 0.00 N ATOM 557 CZ ARG A 35 -6.904 -15.587 6.684 1.00 0.00 C ATOM 558 NH1 ARG A 35 -5.769 -15.137 6.198 1.00 0.00 N ATOM 559 NH2 ARG A 35 -6.878 -16.157 7.867 1.00 0.00 N ATOM 0 H ARG A 35 -4.643 -15.202 1.657 1.00 0.00 H new ATOM 0 HA ARG A 35 -5.546 -16.455 4.105 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -6.611 -14.492 2.755 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -7.149 -15.712 1.617 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -9.036 -15.693 2.897 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -8.131 -16.817 3.891 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -7.557 -14.022 4.602 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -9.267 -14.385 4.715 1.00 0.00 H new ATOM 0 HE ARG A 35 -8.866 -15.912 6.456 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -5.748 -14.693 5.280 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -4.909 -15.231 6.739 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -7.738 -16.524 8.275 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -5.998 -16.233 8.377 1.00 0.00 H new ATOM 573 N TYR A 36 -5.354 -18.193 1.378 1.00 0.00 N ATOM 574 CA TYR A 36 -5.460 -19.512 0.753 1.00 0.00 C ATOM 575 C TYR A 36 -4.239 -20.390 1.070 1.00 0.00 C ATOM 576 O TYR A 36 -3.217 -19.943 1.574 1.00 0.00 O ATOM 577 CB TYR A 36 -5.659 -19.316 -0.762 1.00 0.00 C ATOM 578 CG TYR A 36 -7.102 -19.443 -1.213 1.00 0.00 C ATOM 579 CD1 TYR A 36 -8.031 -18.424 -0.921 1.00 0.00 C ATOM 580 CD2 TYR A 36 -7.515 -20.580 -1.937 1.00 0.00 C ATOM 581 CE1 TYR A 36 -9.360 -18.525 -1.377 1.00 0.00 C ATOM 582 CE2 TYR A 36 -8.840 -20.680 -2.406 1.00 0.00 C ATOM 583 CZ TYR A 36 -9.760 -19.647 -2.138 1.00 0.00 C ATOM 584 OH TYR A 36 -11.029 -19.702 -2.634 1.00 0.00 O ATOM 0 H TYR A 36 -4.808 -17.536 0.821 1.00 0.00 H new ATOM 0 HA TYR A 36 -6.319 -20.045 1.161 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -5.286 -18.331 -1.043 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -5.056 -20.050 -1.296 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -7.723 -17.563 -0.346 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -6.813 -21.377 -2.133 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -10.072 -17.747 -1.146 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -9.150 -21.547 -2.970 1.00 0.00 H new ATOM 0 HH TYR A 36 -11.148 -20.535 -3.135 1.00 0.00 H new HETATM 594 N NH2 A 37 -4.305 -21.677 0.768 1.00 0.00 N TER 597 NH2 A 37