USER MOD reduce.3.24.130724 H: found=0, std=0, add=421, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 413 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 34 CYS SG : rot 70:sc= -0.727! USER MOD Set 1.2: A 37 CYS SG : rot -44:sc= 0.432 USER MOD Set 1.3: A 56 HIS : no HE2:sc= -2.17 K(o=-3.9,f=-6.6!) USER MOD Set 1.4: A 59 CYS SG : rot -160:sc= -1.42 USER MOD Set 2.1: A 8 CYS SG : rot 142:sc= 0.301 USER MOD Set 2.2: A 11 CYS SG : rot -66:sc= -0.0465 USER MOD Set 2.3: A 28 HIS : no HD1:sc= -2.11! K(o=-3.2!,f=-4.7) USER MOD Set 2.4: A 31 CYS SG : rot -178:sc= -1.39 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc= -0.0524 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 HIS : no HD1:sc= -1.24 K(o=-1.2,f=-2.7) USER MOD Single : A 27 TYR OH : rot 21:sc= 0.00052 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 39 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 40 MET CE :methyl -164:sc= -0.493 (180deg=-1.18) USER MOD Single : A 47 MET CE :methyl -109:sc= -0.231 (180deg=-2.14!) USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 GLN : amide:sc= -0.143 X(o=-0.14,f=-0.012) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 61 GLN : amide:sc= -0.193 X(o=-0.19,f=-0.5) USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 8.092 12.780 4.431 1.00 0.00 N ATOM 60 CA GLY A 7 7.500 12.330 3.185 1.00 0.00 C ATOM 61 C GLY A 7 6.925 10.931 3.288 1.00 0.00 C ATOM 62 O GLY A 7 5.747 10.757 3.601 1.00 0.00 O ATOM 0 HA2 GLY A 7 6.712 13.023 2.890 1.00 0.00 H new ATOM 0 HA3 GLY A 7 8.255 12.352 2.399 1.00 0.00 H new ATOM 66 N CYS A 8 7.757 9.930 3.023 1.00 0.00 N ATOM 67 CA CYS A 8 7.326 8.539 3.084 1.00 0.00 C ATOM 68 C CYS A 8 6.806 8.192 4.477 1.00 0.00 C ATOM 69 O CYS A 8 7.182 8.822 5.466 1.00 0.00 O ATOM 70 CB CYS A 8 8.481 7.607 2.713 1.00 0.00 C ATOM 71 SG CYS A 8 7.956 6.041 1.945 1.00 0.00 S ATOM 0 H CYS A 8 8.735 10.057 2.763 1.00 0.00 H new ATOM 0 HA CYS A 8 6.516 8.405 2.367 1.00 0.00 H new ATOM 0 HB2 CYS A 8 9.149 8.129 2.028 1.00 0.00 H new ATOM 0 HB3 CYS A 8 9.056 7.384 3.611 1.00 0.00 H new ATOM 0 HG CYS A 8 8.794 5.716 1.006 1.00 0.00 H new ATOM 76 N ASP A 9 5.941 7.186 4.546 1.00 0.00 N ATOM 77 CA ASP A 9 5.371 6.754 5.816 1.00 0.00 C ATOM 78 C ASP A 9 5.874 5.364 6.193 1.00 0.00 C ATOM 79 O ASP A 9 5.904 5.002 7.369 1.00 0.00 O ATOM 80 CB ASP A 9 3.843 6.753 5.740 1.00 0.00 C ATOM 81 CG ASP A 9 3.209 5.932 6.845 1.00 0.00 C ATOM 82 OD1 ASP A 9 3.768 5.908 7.961 1.00 0.00 O ATOM 83 OD2 ASP A 9 2.153 5.313 6.594 1.00 0.00 O ATOM 0 H ASP A 9 5.619 6.655 3.737 1.00 0.00 H new ATOM 0 HA ASP A 9 5.689 7.457 6.586 1.00 0.00 H new ATOM 0 HB2 ASP A 9 3.479 7.779 5.799 1.00 0.00 H new ATOM 0 HB3 ASP A 9 3.530 6.358 4.773 1.00 0.00 H new ATOM 88 N SER A 10 6.269 4.590 5.187 1.00 0.00 N ATOM 89 CA SER A 10 6.766 3.238 5.413 1.00 0.00 C ATOM 90 C SER A 10 8.200 3.267 5.933 1.00 0.00 C ATOM 91 O SER A 10 8.538 2.579 6.897 1.00 0.00 O ATOM 92 CB SER A 10 6.697 2.424 4.119 1.00 0.00 C ATOM 93 OG SER A 10 6.736 1.034 4.389 1.00 0.00 O ATOM 0 H SER A 10 6.254 4.876 4.208 1.00 0.00 H new ATOM 0 HA SER A 10 6.134 2.766 6.165 1.00 0.00 H new ATOM 0 HB2 SER A 10 5.781 2.668 3.581 1.00 0.00 H new ATOM 0 HB3 SER A 10 7.530 2.695 3.470 1.00 0.00 H new ATOM 0 HG SER A 10 6.689 0.536 3.546 1.00 0.00 H new ATOM 99 N CYS A 11 9.041 4.069 5.288 1.00 0.00 N ATOM 100 CA CYS A 11 10.439 4.189 5.683 1.00 0.00 C ATOM 101 C CYS A 11 10.686 5.504 6.416 1.00 0.00 C ATOM 102 O CYS A 11 11.696 5.663 7.101 1.00 0.00 O ATOM 103 CB CYS A 11 11.347 4.098 4.455 1.00 0.00 C ATOM 104 SG CYS A 11 11.195 5.509 3.312 1.00 0.00 S ATOM 0 H CYS A 11 8.778 4.646 4.489 1.00 0.00 H new ATOM 0 HA CYS A 11 10.671 3.367 6.360 1.00 0.00 H new ATOM 0 HB2 CYS A 11 12.383 4.023 4.787 1.00 0.00 H new ATOM 0 HB3 CYS A 11 11.118 3.180 3.914 1.00 0.00 H new ATOM 0 HG CYS A 11 10.005 5.517 2.788 1.00 0.00 H new ATOM 109 N GLU A 12 9.757 6.442 6.266 1.00 0.00 N ATOM 110 CA GLU A 12 9.874 7.744 6.914 1.00 0.00 C ATOM 111 C GLU A 12 11.081 8.510 6.380 1.00 0.00 C ATOM 112 O GLU A 12 11.894 9.024 7.148 1.00 0.00 O ATOM 113 CB GLU A 12 9.994 7.574 8.430 1.00 0.00 C ATOM 114 CG GLU A 12 8.802 6.874 9.060 1.00 0.00 C ATOM 115 CD GLU A 12 9.078 6.415 10.479 1.00 0.00 C ATOM 116 OE1 GLU A 12 10.248 6.101 10.782 1.00 0.00 O ATOM 117 OE2 GLU A 12 8.125 6.369 11.284 1.00 0.00 O ATOM 0 H GLU A 12 8.915 6.326 5.702 1.00 0.00 H new ATOM 0 HA GLU A 12 8.974 8.316 6.690 1.00 0.00 H new ATOM 0 HB2 GLU A 12 10.898 7.007 8.653 1.00 0.00 H new ATOM 0 HB3 GLU A 12 10.113 8.556 8.889 1.00 0.00 H new ATOM 0 HG2 GLU A 12 7.947 7.550 9.061 1.00 0.00 H new ATOM 0 HG3 GLU A 12 8.527 6.013 8.451 1.00 0.00 H new ATOM 124 N LYS A 13 11.191 8.582 5.058 1.00 0.00 N ATOM 125 CA LYS A 13 12.296 9.285 4.418 1.00 0.00 C ATOM 126 C LYS A 13 11.786 10.232 3.337 1.00 0.00 C ATOM 127 O LYS A 13 11.067 9.820 2.426 1.00 0.00 O ATOM 128 CB LYS A 13 13.282 8.284 3.811 1.00 0.00 C ATOM 129 CG LYS A 13 13.939 7.378 4.837 1.00 0.00 C ATOM 130 CD LYS A 13 15.453 7.393 4.707 1.00 0.00 C ATOM 131 CE LYS A 13 16.130 7.228 6.058 1.00 0.00 C ATOM 132 NZ LYS A 13 17.343 8.084 6.179 1.00 0.00 N ATOM 0 H LYS A 13 10.527 8.161 4.408 1.00 0.00 H new ATOM 0 HA LYS A 13 12.808 9.874 5.179 1.00 0.00 H new ATOM 0 HB2 LYS A 13 12.758 7.670 3.079 1.00 0.00 H new ATOM 0 HB3 LYS A 13 14.056 8.831 3.273 1.00 0.00 H new ATOM 0 HG2 LYS A 13 13.656 7.698 5.840 1.00 0.00 H new ATOM 0 HG3 LYS A 13 13.572 6.359 4.712 1.00 0.00 H new ATOM 0 HD2 LYS A 13 15.770 6.591 4.040 1.00 0.00 H new ATOM 0 HD3 LYS A 13 15.771 8.331 4.252 1.00 0.00 H new ATOM 0 HE2 LYS A 13 15.426 7.482 6.850 1.00 0.00 H new ATOM 0 HE3 LYS A 13 16.407 6.183 6.200 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 17.776 7.943 7.114 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 18.026 7.825 5.439 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 17.075 9.083 6.069 1.00 0.00 H new ATOM 146 N TYR A 14 12.164 11.501 3.443 1.00 0.00 N ATOM 147 CA TYR A 14 11.743 12.507 2.474 1.00 0.00 C ATOM 148 C TYR A 14 11.783 11.947 1.056 1.00 0.00 C ATOM 149 O TYR A 14 12.584 11.065 0.747 1.00 0.00 O ATOM 150 CB TYR A 14 12.637 13.744 2.572 1.00 0.00 C ATOM 151 CG TYR A 14 12.158 14.905 1.730 1.00 0.00 C ATOM 152 CD1 TYR A 14 10.930 15.507 1.976 1.00 0.00 C ATOM 153 CD2 TYR A 14 12.933 15.400 0.688 1.00 0.00 C ATOM 154 CE1 TYR A 14 10.488 16.568 1.209 1.00 0.00 C ATOM 155 CE2 TYR A 14 12.499 16.461 -0.083 1.00 0.00 C ATOM 156 CZ TYR A 14 11.276 17.041 0.181 1.00 0.00 C ATOM 157 OH TYR A 14 10.840 18.098 -0.585 1.00 0.00 O ATOM 0 H TYR A 14 12.761 11.858 4.189 1.00 0.00 H new ATOM 0 HA TYR A 14 10.716 12.790 2.704 1.00 0.00 H new ATOM 0 HB2 TYR A 14 12.693 14.060 3.614 1.00 0.00 H new ATOM 0 HB3 TYR A 14 13.648 13.476 2.265 1.00 0.00 H new ATOM 0 HD1 TYR A 14 10.310 15.139 2.781 1.00 0.00 H new ATOM 0 HD2 TYR A 14 13.891 14.948 0.477 1.00 0.00 H new ATOM 0 HE1 TYR A 14 9.531 17.024 1.414 1.00 0.00 H new ATOM 0 HE2 TYR A 14 13.114 16.834 -0.888 1.00 0.00 H new ATOM 0 HH TYR A 14 11.513 18.309 -1.265 1.00 0.00 H new ATOM 167 N ILE A 15 10.913 12.468 0.197 1.00 0.00 N ATOM 168 CA ILE A 15 10.849 12.022 -1.190 1.00 0.00 C ATOM 169 C ILE A 15 11.075 13.184 -2.151 1.00 0.00 C ATOM 170 O ILE A 15 10.244 14.087 -2.259 1.00 0.00 O ATOM 171 CB ILE A 15 9.494 11.364 -1.507 1.00 0.00 C ATOM 172 CG1 ILE A 15 9.033 10.502 -0.330 1.00 0.00 C ATOM 173 CG2 ILE A 15 9.595 10.528 -2.775 1.00 0.00 C ATOM 174 CD1 ILE A 15 7.567 10.132 -0.390 1.00 0.00 C ATOM 0 H ILE A 15 10.243 13.199 0.437 1.00 0.00 H new ATOM 0 HA ILE A 15 11.641 11.285 -1.322 1.00 0.00 H new ATOM 0 HB ILE A 15 8.755 12.149 -1.670 1.00 0.00 H new ATOM 0 HG12 ILE A 15 9.629 9.590 -0.303 1.00 0.00 H new ATOM 0 HG13 ILE A 15 9.227 11.037 0.600 1.00 0.00 H new ATOM 0 HG21 ILE A 15 8.629 10.069 -2.986 1.00 0.00 H new ATOM 0 HG22 ILE A 15 9.884 11.167 -3.610 1.00 0.00 H new ATOM 0 HG23 ILE A 15 10.345 9.749 -2.638 1.00 0.00 H new ATOM 0 HD11 ILE A 15 7.310 9.521 0.475 1.00 0.00 H new ATOM 0 HD12 ILE A 15 6.962 11.039 -0.386 1.00 0.00 H new ATOM 0 HD13 ILE A 15 7.371 9.569 -1.303 1.00 0.00 H new ATOM 186 N THR A 16 12.205 13.155 -2.851 1.00 0.00 N ATOM 187 CA THR A 16 12.540 14.205 -3.805 1.00 0.00 C ATOM 188 C THR A 16 11.669 14.113 -5.052 1.00 0.00 C ATOM 189 O THR A 16 11.186 15.124 -5.560 1.00 0.00 O ATOM 190 CB THR A 16 14.022 14.133 -4.221 1.00 0.00 C ATOM 191 OG1 THR A 16 14.259 12.947 -4.987 1.00 0.00 O ATOM 192 CG2 THR A 16 14.928 14.144 -2.999 1.00 0.00 C ATOM 0 H THR A 16 12.904 12.416 -2.775 1.00 0.00 H new ATOM 0 HA THR A 16 12.356 15.156 -3.306 1.00 0.00 H new ATOM 0 HB THR A 16 14.249 15.009 -4.829 1.00 0.00 H new ATOM 0 HG1 THR A 16 15.203 12.910 -5.249 1.00 0.00 H new ATOM 0 HG21 THR A 16 15.969 14.092 -3.318 1.00 0.00 H new ATOM 0 HG22 THR A 16 14.766 15.062 -2.434 1.00 0.00 H new ATOM 0 HG23 THR A 16 14.699 13.285 -2.368 1.00 0.00 H new ATOM 200 N GLY A 17 11.471 12.893 -5.542 1.00 0.00 N ATOM 201 CA GLY A 17 10.657 12.692 -6.727 1.00 0.00 C ATOM 202 C GLY A 17 9.185 12.535 -6.399 1.00 0.00 C ATOM 203 O GLY A 17 8.726 12.977 -5.346 1.00 0.00 O ATOM 0 H GLY A 17 11.860 12.040 -5.140 1.00 0.00 H new ATOM 0 HA2 GLY A 17 10.788 13.538 -7.402 1.00 0.00 H new ATOM 0 HA3 GLY A 17 11.005 11.805 -7.257 1.00 0.00 H new ATOM 207 N ARG A 18 8.443 11.904 -7.303 1.00 0.00 N ATOM 208 CA ARG A 18 7.014 11.692 -7.106 1.00 0.00 C ATOM 209 C ARG A 18 6.761 10.766 -5.920 1.00 0.00 C ATOM 210 O ARG A 18 7.633 9.992 -5.525 1.00 0.00 O ATOM 211 CB ARG A 18 6.385 11.103 -8.370 1.00 0.00 C ATOM 212 CG ARG A 18 6.693 11.896 -9.630 1.00 0.00 C ATOM 213 CD ARG A 18 7.391 11.037 -10.672 1.00 0.00 C ATOM 214 NE ARG A 18 8.842 11.052 -10.512 1.00 0.00 N ATOM 215 CZ ARG A 18 9.639 10.078 -10.939 1.00 0.00 C ATOM 216 NH1 ARG A 18 9.127 9.018 -11.549 1.00 0.00 N ATOM 217 NH2 ARG A 18 10.950 10.164 -10.756 1.00 0.00 N ATOM 0 H ARG A 18 8.808 11.531 -8.179 1.00 0.00 H new ATOM 0 HA ARG A 18 6.554 12.658 -6.896 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.739 10.080 -8.499 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.304 11.052 -8.238 1.00 0.00 H new ATOM 0 HG2 ARG A 18 5.767 12.294 -10.046 1.00 0.00 H new ATOM 0 HG3 ARG A 18 7.323 12.749 -9.379 1.00 0.00 H new ATOM 0 HD2 ARG A 18 7.029 10.012 -10.598 1.00 0.00 H new ATOM 0 HD3 ARG A 18 7.133 11.395 -11.669 1.00 0.00 H new ATOM 0 HE ARG A 18 9.267 11.854 -10.047 1.00 0.00 H new ATOM 0 HH11 ARG A 18 8.119 8.949 -11.691 1.00 0.00 H new ATOM 0 HH12 ARG A 18 9.741 8.272 -11.876 1.00 0.00 H new ATOM 0 HH21 ARG A 18 11.347 10.978 -10.287 1.00 0.00 H new ATOM 0 HH22 ARG A 18 11.561 9.416 -11.084 1.00 0.00 H new ATOM 231 N VAL A 19 5.560 10.850 -5.356 1.00 0.00 N ATOM 232 CA VAL A 19 5.191 10.020 -4.216 1.00 0.00 C ATOM 233 C VAL A 19 3.861 9.315 -4.457 1.00 0.00 C ATOM 234 O VAL A 19 2.932 9.894 -5.021 1.00 0.00 O ATOM 235 CB VAL A 19 5.091 10.852 -2.924 1.00 0.00 C ATOM 236 CG1 VAL A 19 6.202 11.890 -2.870 1.00 0.00 C ATOM 237 CG2 VAL A 19 3.726 11.515 -2.821 1.00 0.00 C ATOM 0 H VAL A 19 4.826 11.485 -5.670 1.00 0.00 H new ATOM 0 HA VAL A 19 5.978 9.275 -4.100 1.00 0.00 H new ATOM 0 HB VAL A 19 5.209 10.183 -2.072 1.00 0.00 H new ATOM 0 HG11 VAL A 19 6.115 12.468 -1.950 1.00 0.00 H new ATOM 0 HG12 VAL A 19 7.170 11.389 -2.894 1.00 0.00 H new ATOM 0 HG13 VAL A 19 6.118 12.558 -3.728 1.00 0.00 H new ATOM 0 HG21 VAL A 19 3.673 12.099 -1.902 1.00 0.00 H new ATOM 0 HG22 VAL A 19 3.575 12.172 -3.677 1.00 0.00 H new ATOM 0 HG23 VAL A 19 2.950 10.750 -2.810 1.00 0.00 H new ATOM 247 N LEU A 20 3.776 8.061 -4.026 1.00 0.00 N ATOM 248 CA LEU A 20 2.558 7.275 -4.194 1.00 0.00 C ATOM 249 C LEU A 20 1.545 7.600 -3.101 1.00 0.00 C ATOM 250 O LEU A 20 1.591 7.031 -2.011 1.00 0.00 O ATOM 251 CB LEU A 20 2.885 5.781 -4.175 1.00 0.00 C ATOM 252 CG LEU A 20 3.444 5.200 -5.474 1.00 0.00 C ATOM 253 CD1 LEU A 20 4.105 3.854 -5.215 1.00 0.00 C ATOM 254 CD2 LEU A 20 2.342 5.063 -6.515 1.00 0.00 C ATOM 0 H LEU A 20 4.536 7.567 -3.558 1.00 0.00 H new ATOM 0 HA LEU A 20 2.119 7.532 -5.158 1.00 0.00 H new ATOM 0 HB2 LEU A 20 3.606 5.597 -3.378 1.00 0.00 H new ATOM 0 HB3 LEU A 20 1.978 5.234 -3.916 1.00 0.00 H new ATOM 0 HG LEU A 20 4.199 5.885 -5.861 1.00 0.00 H new ATOM 0 HD11 LEU A 20 4.497 3.455 -6.151 1.00 0.00 H new ATOM 0 HD12 LEU A 20 4.921 3.980 -4.504 1.00 0.00 H new ATOM 0 HD13 LEU A 20 3.371 3.161 -4.805 1.00 0.00 H new ATOM 0 HD21 LEU A 20 2.758 4.648 -7.433 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.564 4.399 -6.137 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.913 6.043 -6.722 1.00 0.00 H new ATOM 266 N GLU A 21 0.631 8.517 -3.402 1.00 0.00 N ATOM 267 CA GLU A 21 -0.394 8.916 -2.445 1.00 0.00 C ATOM 268 C GLU A 21 -1.661 8.084 -2.625 1.00 0.00 C ATOM 269 O GLU A 21 -2.248 8.056 -3.706 1.00 0.00 O ATOM 270 CB GLU A 21 -0.721 10.402 -2.602 1.00 0.00 C ATOM 271 CG GLU A 21 -1.206 10.775 -3.993 1.00 0.00 C ATOM 272 CD GLU A 21 -0.729 12.146 -4.430 1.00 0.00 C ATOM 273 OE1 GLU A 21 0.396 12.532 -4.049 1.00 0.00 O ATOM 274 OE2 GLU A 21 -1.481 12.834 -5.152 1.00 0.00 O ATOM 0 H GLU A 21 0.579 8.997 -4.300 1.00 0.00 H new ATOM 0 HA GLU A 21 -0.004 8.741 -1.442 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -1.485 10.676 -1.874 1.00 0.00 H new ATOM 0 HB3 GLU A 21 0.168 10.988 -2.367 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -0.858 10.029 -4.707 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -2.296 10.751 -4.012 1.00 0.00 H new ATOM 281 N ALA A 22 -2.075 7.408 -1.559 1.00 0.00 N ATOM 282 CA ALA A 22 -3.272 6.577 -1.599 1.00 0.00 C ATOM 283 C ALA A 22 -4.200 6.895 -0.432 1.00 0.00 C ATOM 284 O ALA A 22 -4.022 6.385 0.673 1.00 0.00 O ATOM 285 CB ALA A 22 -2.892 5.103 -1.586 1.00 0.00 C ATOM 0 H ALA A 22 -1.599 7.419 -0.657 1.00 0.00 H new ATOM 0 HA ALA A 22 -3.805 6.796 -2.524 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -3.796 4.494 -1.616 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -2.274 4.879 -2.456 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -2.334 4.879 -0.677 1.00 0.00 H new ATOM 291 N GLY A 23 -5.192 7.744 -0.685 1.00 0.00 N ATOM 292 CA GLY A 23 -6.134 8.116 0.355 1.00 0.00 C ATOM 293 C GLY A 23 -5.712 9.369 1.096 1.00 0.00 C ATOM 294 O GLY A 23 -6.168 10.468 0.779 1.00 0.00 O ATOM 0 H GLY A 23 -5.360 8.181 -1.591 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -7.117 8.273 -0.089 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -6.232 7.294 1.064 1.00 0.00 H new ATOM 298 N GLU A 24 -4.842 9.205 2.087 1.00 0.00 N ATOM 299 CA GLU A 24 -4.362 10.333 2.877 1.00 0.00 C ATOM 300 C GLU A 24 -2.941 10.083 3.375 1.00 0.00 C ATOM 301 O GLU A 24 -2.568 10.516 4.466 1.00 0.00 O ATOM 302 CB GLU A 24 -5.293 10.586 4.064 1.00 0.00 C ATOM 303 CG GLU A 24 -6.592 11.275 3.683 1.00 0.00 C ATOM 304 CD GLU A 24 -7.054 12.270 4.730 1.00 0.00 C ATOM 305 OE1 GLU A 24 -6.534 12.220 5.865 1.00 0.00 O ATOM 306 OE2 GLU A 24 -7.935 13.097 4.416 1.00 0.00 O ATOM 0 H GLU A 24 -4.455 8.302 2.362 1.00 0.00 H new ATOM 0 HA GLU A 24 -4.354 11.215 2.236 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -5.523 9.635 4.543 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -4.771 11.196 4.801 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -6.460 11.790 2.731 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -7.367 10.524 3.534 1.00 0.00 H new ATOM 313 N LYS A 25 -2.153 9.382 2.568 1.00 0.00 N ATOM 314 CA LYS A 25 -0.773 9.074 2.924 1.00 0.00 C ATOM 315 C LYS A 25 0.149 9.235 1.719 1.00 0.00 C ATOM 316 O LYS A 25 -0.306 9.519 0.611 1.00 0.00 O ATOM 317 CB LYS A 25 -0.671 7.648 3.470 1.00 0.00 C ATOM 318 CG LYS A 25 -1.570 7.389 4.666 1.00 0.00 C ATOM 319 CD LYS A 25 -0.773 7.309 5.956 1.00 0.00 C ATOM 320 CE LYS A 25 -1.591 7.782 7.148 1.00 0.00 C ATOM 321 NZ LYS A 25 -1.210 9.158 7.572 1.00 0.00 N ATOM 0 H LYS A 25 -2.446 9.016 1.662 1.00 0.00 H new ATOM 0 HA LYS A 25 -0.459 9.776 3.697 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -0.925 6.945 2.676 1.00 0.00 H new ATOM 0 HB3 LYS A 25 0.363 7.449 3.753 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -2.311 8.184 4.744 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -2.116 6.458 4.517 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -0.448 6.282 6.121 1.00 0.00 H new ATOM 0 HD3 LYS A 25 0.127 7.917 5.867 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -2.650 7.761 6.893 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -1.450 7.093 7.981 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -1.790 9.443 8.387 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -0.205 9.173 7.840 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -1.368 9.820 6.786 1.00 0.00 H new ATOM 335 N HIS A 26 1.446 9.052 1.943 1.00 0.00 N ATOM 336 CA HIS A 26 2.432 9.175 0.875 1.00 0.00 C ATOM 337 C HIS A 26 3.564 8.169 1.062 1.00 0.00 C ATOM 338 O HIS A 26 4.074 7.992 2.168 1.00 0.00 O ATOM 339 CB HIS A 26 2.997 10.595 0.836 1.00 0.00 C ATOM 340 CG HIS A 26 1.959 11.658 1.025 1.00 0.00 C ATOM 341 ND1 HIS A 26 1.366 11.923 2.241 1.00 0.00 N ATOM 342 CD2 HIS A 26 1.411 12.527 0.143 1.00 0.00 C ATOM 343 CE1 HIS A 26 0.496 12.907 2.099 1.00 0.00 C ATOM 344 NE2 HIS A 26 0.505 13.292 0.836 1.00 0.00 N ATOM 0 H HIS A 26 1.839 8.818 2.855 1.00 0.00 H new ATOM 0 HA HIS A 26 1.935 8.963 -0.072 1.00 0.00 H new ATOM 0 HB2 HIS A 26 3.755 10.697 1.612 1.00 0.00 H new ATOM 0 HB3 HIS A 26 3.497 10.752 -0.120 1.00 0.00 H new ATOM 0 HD2 HIS A 26 1.643 12.604 -0.909 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -0.118 13.325 2.883 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -0.068 14.037 0.439 1.00 0.00 H new ATOM 352 N TYR A 27 3.951 7.514 -0.027 1.00 0.00 N ATOM 353 CA TYR A 27 5.021 6.524 0.017 1.00 0.00 C ATOM 354 C TYR A 27 5.931 6.650 -1.200 1.00 0.00 C ATOM 355 O TYR A 27 5.611 7.353 -2.159 1.00 0.00 O ATOM 356 CB TYR A 27 4.435 5.112 0.086 1.00 0.00 C ATOM 357 CG TYR A 27 3.332 4.964 1.109 1.00 0.00 C ATOM 358 CD1 TYR A 27 3.626 4.776 2.454 1.00 0.00 C ATOM 359 CD2 TYR A 27 1.996 5.010 0.731 1.00 0.00 C ATOM 360 CE1 TYR A 27 2.622 4.638 3.392 1.00 0.00 C ATOM 361 CE2 TYR A 27 0.985 4.875 1.663 1.00 0.00 C ATOM 362 CZ TYR A 27 1.303 4.689 2.992 1.00 0.00 C ATOM 363 OH TYR A 27 0.299 4.553 3.923 1.00 0.00 O ATOM 0 H TYR A 27 3.540 7.651 -0.951 1.00 0.00 H new ATOM 0 HA TYR A 27 5.615 6.708 0.912 1.00 0.00 H new ATOM 0 HB2 TYR A 27 4.047 4.840 -0.896 1.00 0.00 H new ATOM 0 HB3 TYR A 27 5.233 4.407 0.320 1.00 0.00 H new ATOM 0 HD1 TYR A 27 4.658 4.737 2.771 1.00 0.00 H new ATOM 0 HD2 TYR A 27 1.743 5.154 -0.309 1.00 0.00 H new ATOM 0 HE1 TYR A 27 2.868 4.491 4.433 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -0.049 4.915 1.352 1.00 0.00 H new ATOM 0 HH TYR A 27 0.650 4.757 4.815 1.00 0.00 H new ATOM 373 N HIS A 28 7.069 5.964 -1.155 1.00 0.00 N ATOM 374 CA HIS A 28 8.026 5.997 -2.254 1.00 0.00 C ATOM 375 C HIS A 28 7.508 5.205 -3.450 1.00 0.00 C ATOM 376 O HIS A 28 6.595 4.387 -3.336 1.00 0.00 O ATOM 377 CB HIS A 28 9.375 5.436 -1.801 1.00 0.00 C ATOM 378 CG HIS A 28 10.305 6.477 -1.259 1.00 0.00 C ATOM 379 ND1 HIS A 28 10.700 6.519 0.062 1.00 0.00 N ATOM 380 CD2 HIS A 28 10.921 7.517 -1.868 1.00 0.00 C ATOM 381 CE1 HIS A 28 11.517 7.541 0.242 1.00 0.00 C ATOM 382 NE2 HIS A 28 11.668 8.163 -0.913 1.00 0.00 N ATOM 0 H HIS A 28 7.350 5.378 -0.369 1.00 0.00 H new ATOM 0 HA HIS A 28 8.157 7.036 -2.558 1.00 0.00 H new ATOM 0 HB2 HIS A 28 9.206 4.678 -1.036 1.00 0.00 H new ATOM 0 HB3 HIS A 28 9.853 4.937 -2.644 1.00 0.00 H new ATOM 0 HD2 HIS A 28 10.840 7.788 -2.910 1.00 0.00 H new ATOM 0 HE1 HIS A 28 11.983 7.821 1.176 1.00 0.00 H new ATOM 0 HE2 HIS A 28 12.245 8.989 -1.071 1.00 0.00 H new ATOM 390 N PRO A 29 8.103 5.452 -4.627 1.00 0.00 N ATOM 391 CA PRO A 29 7.718 4.772 -5.867 1.00 0.00 C ATOM 392 C PRO A 29 8.110 3.298 -5.866 1.00 0.00 C ATOM 393 O PRO A 29 7.940 2.600 -6.866 1.00 0.00 O ATOM 394 CB PRO A 29 8.495 5.531 -6.945 1.00 0.00 C ATOM 395 CG PRO A 29 9.670 6.104 -6.231 1.00 0.00 C ATOM 396 CD PRO A 29 9.198 6.413 -4.837 1.00 0.00 C ATOM 0 HA PRO A 29 6.638 4.779 -6.016 1.00 0.00 H new ATOM 0 HB2 PRO A 29 8.807 4.866 -7.751 1.00 0.00 H new ATOM 0 HB3 PRO A 29 7.885 6.314 -7.396 1.00 0.00 H new ATOM 0 HG2 PRO A 29 10.499 5.397 -6.214 1.00 0.00 H new ATOM 0 HG3 PRO A 29 10.029 7.004 -6.730 1.00 0.00 H new ATOM 0 HD2 PRO A 29 9.994 6.281 -4.105 1.00 0.00 H new ATOM 0 HD3 PRO A 29 8.851 7.443 -4.749 1.00 0.00 H new ATOM 404 N SER A 30 8.637 2.831 -4.739 1.00 0.00 N ATOM 405 CA SER A 30 9.057 1.441 -4.609 1.00 0.00 C ATOM 406 C SER A 30 8.616 0.862 -3.268 1.00 0.00 C ATOM 407 O SER A 30 8.292 -0.321 -3.165 1.00 0.00 O ATOM 408 CB SER A 30 10.576 1.330 -4.751 1.00 0.00 C ATOM 409 OG SER A 30 11.238 2.142 -3.797 1.00 0.00 O ATOM 0 H SER A 30 8.783 3.395 -3.902 1.00 0.00 H new ATOM 0 HA SER A 30 8.582 0.868 -5.405 1.00 0.00 H new ATOM 0 HB2 SER A 30 10.881 0.291 -4.624 1.00 0.00 H new ATOM 0 HB3 SER A 30 10.873 1.629 -5.756 1.00 0.00 H new ATOM 0 HG SER A 30 12.208 2.052 -3.907 1.00 0.00 H new ATOM 415 N CYS A 31 8.605 1.706 -2.242 1.00 0.00 N ATOM 416 CA CYS A 31 8.205 1.282 -0.906 1.00 0.00 C ATOM 417 C CYS A 31 6.796 0.695 -0.921 1.00 0.00 C ATOM 418 O CYS A 31 6.552 -0.374 -0.361 1.00 0.00 O ATOM 419 CB CYS A 31 8.268 2.461 0.067 1.00 0.00 C ATOM 420 SG CYS A 31 9.950 2.867 0.635 1.00 0.00 S ATOM 0 H CYS A 31 8.869 2.689 -2.311 1.00 0.00 H new ATOM 0 HA CYS A 31 8.898 0.509 -0.574 1.00 0.00 H new ATOM 0 HB2 CYS A 31 7.837 3.339 -0.414 1.00 0.00 H new ATOM 0 HB3 CYS A 31 7.648 2.236 0.934 1.00 0.00 H new ATOM 0 HG CYS A 31 9.896 3.850 1.484 1.00 0.00 H new ATOM 425 N ALA A 32 5.874 1.401 -1.566 1.00 0.00 N ATOM 426 CA ALA A 32 4.491 0.950 -1.656 1.00 0.00 C ATOM 427 C ALA A 32 4.296 0.013 -2.843 1.00 0.00 C ATOM 428 O ALA A 32 4.308 0.444 -3.997 1.00 0.00 O ATOM 429 CB ALA A 32 3.553 2.143 -1.764 1.00 0.00 C ATOM 0 H ALA A 32 6.060 2.288 -2.034 1.00 0.00 H new ATOM 0 HA ALA A 32 4.255 0.397 -0.747 1.00 0.00 H new ATOM 0 HB1 ALA A 32 2.523 1.791 -1.831 1.00 0.00 H new ATOM 0 HB2 ALA A 32 3.665 2.775 -0.883 1.00 0.00 H new ATOM 0 HB3 ALA A 32 3.798 2.719 -2.656 1.00 0.00 H new ATOM 435 N LEU A 33 4.116 -1.271 -2.554 1.00 0.00 N ATOM 436 CA LEU A 33 3.919 -2.271 -3.598 1.00 0.00 C ATOM 437 C LEU A 33 2.640 -3.066 -3.355 1.00 0.00 C ATOM 438 O LEU A 33 2.400 -3.555 -2.251 1.00 0.00 O ATOM 439 CB LEU A 33 5.119 -3.218 -3.658 1.00 0.00 C ATOM 440 CG LEU A 33 6.497 -2.562 -3.571 1.00 0.00 C ATOM 441 CD1 LEU A 33 7.588 -3.619 -3.493 1.00 0.00 C ATOM 442 CD2 LEU A 33 6.726 -1.643 -4.762 1.00 0.00 C ATOM 0 H LEU A 33 4.102 -1.645 -1.605 1.00 0.00 H new ATOM 0 HA LEU A 33 3.827 -1.752 -4.552 1.00 0.00 H new ATOM 0 HB2 LEU A 33 5.029 -3.938 -2.844 1.00 0.00 H new ATOM 0 HB3 LEU A 33 5.065 -3.782 -4.589 1.00 0.00 H new ATOM 0 HG LEU A 33 6.536 -1.962 -2.662 1.00 0.00 H new ATOM 0 HD11 LEU A 33 8.562 -3.133 -3.432 1.00 0.00 H new ATOM 0 HD12 LEU A 33 7.434 -4.236 -2.608 1.00 0.00 H new ATOM 0 HD13 LEU A 33 7.551 -4.246 -4.384 1.00 0.00 H new ATOM 0 HD21 LEU A 33 7.712 -1.185 -4.684 1.00 0.00 H new ATOM 0 HD22 LEU A 33 6.667 -2.221 -5.684 1.00 0.00 H new ATOM 0 HD23 LEU A 33 5.963 -0.864 -4.773 1.00 0.00 H new ATOM 454 N CYS A 34 1.823 -3.194 -4.395 1.00 0.00 N ATOM 455 CA CYS A 34 0.569 -3.932 -4.297 1.00 0.00 C ATOM 456 C CYS A 34 0.746 -5.196 -3.462 1.00 0.00 C ATOM 457 O CYS A 34 1.488 -6.104 -3.839 1.00 0.00 O ATOM 458 CB CYS A 34 0.057 -4.296 -5.692 1.00 0.00 C ATOM 459 SG CYS A 34 -1.333 -5.473 -5.690 1.00 0.00 S ATOM 0 H CYS A 34 2.007 -2.796 -5.316 1.00 0.00 H new ATOM 0 HA CYS A 34 -0.163 -3.292 -3.804 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.253 -3.384 -6.203 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.878 -4.721 -6.269 1.00 0.00 H new ATOM 0 HG CYS A 34 -2.397 -4.888 -5.225 1.00 0.00 H new ATOM 464 N VAL A 35 0.059 -5.249 -2.325 1.00 0.00 N ATOM 465 CA VAL A 35 0.138 -6.402 -1.437 1.00 0.00 C ATOM 466 C VAL A 35 -0.134 -7.698 -2.192 1.00 0.00 C ATOM 467 O VAL A 35 0.479 -8.730 -1.917 1.00 0.00 O ATOM 468 CB VAL A 35 -0.860 -6.282 -0.270 1.00 0.00 C ATOM 469 CG1 VAL A 35 -0.683 -4.954 0.450 1.00 0.00 C ATOM 470 CG2 VAL A 35 -2.287 -6.439 -0.772 1.00 0.00 C ATOM 0 H VAL A 35 -0.559 -4.506 -1.998 1.00 0.00 H new ATOM 0 HA VAL A 35 1.152 -6.424 -1.038 1.00 0.00 H new ATOM 0 HB VAL A 35 -0.659 -7.083 0.441 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -1.397 -4.887 1.271 1.00 0.00 H new ATOM 0 HG12 VAL A 35 0.331 -4.886 0.844 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -0.856 -4.135 -0.249 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -2.979 -6.352 0.066 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -2.503 -5.661 -1.504 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -2.403 -7.418 -1.238 1.00 0.00 H new ATOM 480 N ARG A 36 -1.057 -7.637 -3.147 1.00 0.00 N ATOM 481 CA ARG A 36 -1.411 -8.807 -3.942 1.00 0.00 C ATOM 482 C ARG A 36 -0.212 -9.301 -4.746 1.00 0.00 C ATOM 483 O ARG A 36 0.367 -10.344 -4.439 1.00 0.00 O ATOM 484 CB ARG A 36 -2.569 -8.476 -4.886 1.00 0.00 C ATOM 485 CG ARG A 36 -3.245 -9.704 -5.474 1.00 0.00 C ATOM 486 CD ARG A 36 -4.674 -9.846 -4.973 1.00 0.00 C ATOM 487 NE ARG A 36 -5.085 -11.244 -4.880 1.00 0.00 N ATOM 488 CZ ARG A 36 -5.221 -12.042 -5.934 1.00 0.00 C ATOM 489 NH1 ARG A 36 -4.980 -11.582 -7.153 1.00 0.00 N ATOM 490 NH2 ARG A 36 -5.598 -13.303 -5.768 1.00 0.00 N ATOM 0 H ARG A 36 -1.573 -6.791 -3.389 1.00 0.00 H new ATOM 0 HA ARG A 36 -1.721 -9.599 -3.260 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -3.310 -7.887 -4.346 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -2.197 -7.852 -5.699 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -3.245 -9.635 -6.562 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -2.676 -10.595 -5.211 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -4.763 -9.376 -3.994 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -5.348 -9.314 -5.644 1.00 0.00 H new ATOM 0 HE ARG A 36 -5.278 -11.629 -3.956 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -4.689 -10.613 -7.284 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -5.085 -12.197 -7.960 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -5.784 -13.661 -4.831 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -5.702 -13.915 -6.577 1.00 0.00 H new ATOM 504 N CYS A 37 0.156 -8.546 -5.775 1.00 0.00 N ATOM 505 CA CYS A 37 1.285 -8.907 -6.624 1.00 0.00 C ATOM 506 C CYS A 37 2.556 -8.194 -6.171 1.00 0.00 C ATOM 507 O CYS A 37 3.609 -8.813 -6.026 1.00 0.00 O ATOM 508 CB CYS A 37 0.985 -8.560 -8.083 1.00 0.00 C ATOM 509 SG CYS A 37 0.746 -6.780 -8.390 1.00 0.00 S ATOM 0 H CYS A 37 -0.312 -7.680 -6.042 1.00 0.00 H new ATOM 0 HA CYS A 37 1.442 -9.982 -6.539 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.804 -8.919 -8.706 1.00 0.00 H new ATOM 0 HB3 CYS A 37 0.088 -9.095 -8.396 1.00 0.00 H new ATOM 0 HG CYS A 37 -0.011 -6.277 -7.460 1.00 0.00 H new ATOM 514 N GLY A 38 2.448 -6.888 -5.949 1.00 0.00 N ATOM 515 CA GLY A 38 3.595 -6.112 -5.514 1.00 0.00 C ATOM 516 C GLY A 38 4.292 -5.415 -6.665 1.00 0.00 C ATOM 517 O GLY A 38 5.512 -5.254 -6.653 1.00 0.00 O ATOM 0 H GLY A 38 1.587 -6.353 -6.063 1.00 0.00 H new ATOM 0 HA2 GLY A 38 3.272 -5.369 -4.785 1.00 0.00 H new ATOM 0 HA3 GLY A 38 4.303 -6.768 -5.008 1.00 0.00 H new ATOM 521 N GLN A 39 3.517 -5.002 -7.662 1.00 0.00 N ATOM 522 CA GLN A 39 4.069 -4.320 -8.827 1.00 0.00 C ATOM 523 C GLN A 39 3.997 -2.806 -8.657 1.00 0.00 C ATOM 524 O GLN A 39 2.922 -2.247 -8.443 1.00 0.00 O ATOM 525 CB GLN A 39 3.320 -4.740 -10.093 1.00 0.00 C ATOM 526 CG GLN A 39 3.674 -6.138 -10.574 1.00 0.00 C ATOM 527 CD GLN A 39 4.359 -6.133 -11.927 1.00 0.00 C ATOM 528 OE1 GLN A 39 3.746 -6.450 -12.947 1.00 0.00 O ATOM 529 NE2 GLN A 39 5.637 -5.773 -11.942 1.00 0.00 N ATOM 0 H GLN A 39 2.505 -5.128 -7.687 1.00 0.00 H new ATOM 0 HA GLN A 39 5.116 -4.607 -8.922 1.00 0.00 H new ATOM 0 HB2 GLN A 39 2.248 -4.691 -9.904 1.00 0.00 H new ATOM 0 HB3 GLN A 39 3.537 -4.026 -10.887 1.00 0.00 H new ATOM 0 HG2 GLN A 39 4.326 -6.616 -9.843 1.00 0.00 H new ATOM 0 HG3 GLN A 39 2.766 -6.739 -10.633 1.00 0.00 H new ATOM 0 HE21 GLN A 39 6.105 -5.518 -11.072 1.00 0.00 H new ATOM 0 HE22 GLN A 39 6.150 -5.751 -12.823 1.00 0.00 H new ATOM 538 N MET A 40 5.148 -2.149 -8.754 1.00 0.00 N ATOM 539 CA MET A 40 5.214 -0.699 -8.612 1.00 0.00 C ATOM 540 C MET A 40 4.160 -0.019 -9.479 1.00 0.00 C ATOM 541 O MET A 40 3.649 -0.611 -10.430 1.00 0.00 O ATOM 542 CB MET A 40 6.607 -0.191 -8.989 1.00 0.00 C ATOM 543 CG MET A 40 7.717 -0.756 -8.117 1.00 0.00 C ATOM 544 SD MET A 40 8.444 -2.257 -8.803 1.00 0.00 S ATOM 545 CE MET A 40 8.391 -3.341 -7.379 1.00 0.00 C ATOM 0 H MET A 40 6.047 -2.597 -8.930 1.00 0.00 H new ATOM 0 HA MET A 40 5.015 -0.452 -7.569 1.00 0.00 H new ATOM 0 HB2 MET A 40 6.808 -0.446 -10.030 1.00 0.00 H new ATOM 0 HB3 MET A 40 6.619 0.897 -8.919 1.00 0.00 H new ATOM 0 HG2 MET A 40 8.496 -0.003 -7.994 1.00 0.00 H new ATOM 0 HG3 MET A 40 7.321 -0.970 -7.124 1.00 0.00 H new ATOM 0 HE1 MET A 40 9.049 -4.194 -7.546 1.00 0.00 H new ATOM 0 HE2 MET A 40 8.721 -2.796 -6.494 1.00 0.00 H new ATOM 0 HE3 MET A 40 7.371 -3.694 -7.228 1.00 0.00 H new ATOM 555 N PHE A 41 3.839 1.226 -9.145 1.00 0.00 N ATOM 556 CA PHE A 41 2.844 1.986 -9.893 1.00 0.00 C ATOM 557 C PHE A 41 3.472 3.219 -10.536 1.00 0.00 C ATOM 558 O PHE A 41 4.694 3.352 -10.585 1.00 0.00 O ATOM 559 CB PHE A 41 1.694 2.406 -8.974 1.00 0.00 C ATOM 560 CG PHE A 41 1.237 1.314 -8.050 1.00 0.00 C ATOM 561 CD1 PHE A 41 2.061 0.858 -7.034 1.00 0.00 C ATOM 562 CD2 PHE A 41 -0.017 0.743 -8.198 1.00 0.00 C ATOM 563 CE1 PHE A 41 1.643 -0.147 -6.181 1.00 0.00 C ATOM 564 CE2 PHE A 41 -0.440 -0.261 -7.348 1.00 0.00 C ATOM 565 CZ PHE A 41 0.391 -0.708 -6.339 1.00 0.00 C ATOM 0 H PHE A 41 4.253 1.730 -8.361 1.00 0.00 H new ATOM 0 HA PHE A 41 2.453 1.345 -10.683 1.00 0.00 H new ATOM 0 HB2 PHE A 41 2.008 3.265 -8.381 1.00 0.00 H new ATOM 0 HB3 PHE A 41 0.852 2.731 -9.584 1.00 0.00 H new ATOM 0 HD1 PHE A 41 3.041 1.293 -6.907 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -0.671 1.086 -8.986 1.00 0.00 H new ATOM 0 HE1 PHE A 41 2.295 -0.493 -5.392 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -1.420 -0.696 -7.473 1.00 0.00 H new ATOM 0 HZ PHE A 41 0.062 -1.494 -5.675 1.00 0.00 H new ATOM 575 N ALA A 42 2.626 4.118 -11.028 1.00 0.00 N ATOM 576 CA ALA A 42 3.097 5.341 -11.667 1.00 0.00 C ATOM 577 C ALA A 42 3.053 6.518 -10.699 1.00 0.00 C ATOM 578 O ALA A 42 2.981 6.332 -9.485 1.00 0.00 O ATOM 579 CB ALA A 42 2.267 5.643 -12.906 1.00 0.00 C ATOM 0 H ALA A 42 1.611 4.023 -10.996 1.00 0.00 H new ATOM 0 HA ALA A 42 4.134 5.189 -11.966 1.00 0.00 H new ATOM 0 HB1 ALA A 42 2.630 6.559 -13.373 1.00 0.00 H new ATOM 0 HB2 ALA A 42 2.353 4.817 -13.612 1.00 0.00 H new ATOM 0 HB3 ALA A 42 1.222 5.770 -12.622 1.00 0.00 H new ATOM 585 N GLU A 43 3.097 7.730 -11.244 1.00 0.00 N ATOM 586 CA GLU A 43 3.063 8.937 -10.427 1.00 0.00 C ATOM 587 C GLU A 43 1.663 9.542 -10.408 1.00 0.00 C ATOM 588 O GLU A 43 1.502 10.761 -10.364 1.00 0.00 O ATOM 589 CB GLU A 43 4.068 9.964 -10.953 1.00 0.00 C ATOM 590 CG GLU A 43 3.666 10.582 -12.282 1.00 0.00 C ATOM 591 CD GLU A 43 4.054 12.045 -12.385 1.00 0.00 C ATOM 592 OE1 GLU A 43 3.781 12.799 -11.428 1.00 0.00 O ATOM 593 OE2 GLU A 43 4.628 12.435 -13.423 1.00 0.00 O ATOM 0 H GLU A 43 3.156 7.902 -12.248 1.00 0.00 H new ATOM 0 HA GLU A 43 3.335 8.663 -9.408 1.00 0.00 H new ATOM 0 HB2 GLU A 43 4.186 10.756 -10.214 1.00 0.00 H new ATOM 0 HB3 GLU A 43 5.041 9.485 -11.064 1.00 0.00 H new ATOM 0 HG2 GLU A 43 4.136 10.027 -13.094 1.00 0.00 H new ATOM 0 HG3 GLU A 43 2.588 10.486 -12.412 1.00 0.00 H new ATOM 600 N GLY A 44 0.651 8.680 -10.443 1.00 0.00 N ATOM 601 CA GLY A 44 -0.723 9.148 -10.430 1.00 0.00 C ATOM 602 C GLY A 44 -1.698 8.097 -10.923 1.00 0.00 C ATOM 603 O GLY A 44 -2.615 8.402 -11.684 1.00 0.00 O ATOM 0 H GLY A 44 0.758 7.666 -10.480 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -0.994 9.443 -9.416 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -0.806 10.038 -11.054 1.00 0.00 H new ATOM 607 N GLU A 45 -1.497 6.856 -10.490 1.00 0.00 N ATOM 608 CA GLU A 45 -2.365 5.757 -10.895 1.00 0.00 C ATOM 609 C GLU A 45 -3.641 5.733 -10.058 1.00 0.00 C ATOM 610 O GLU A 45 -3.701 6.332 -8.984 1.00 0.00 O ATOM 611 CB GLU A 45 -1.630 4.421 -10.763 1.00 0.00 C ATOM 612 CG GLU A 45 -0.679 4.133 -11.912 1.00 0.00 C ATOM 613 CD GLU A 45 -1.404 3.763 -13.191 1.00 0.00 C ATOM 614 OE1 GLU A 45 -2.620 4.036 -13.283 1.00 0.00 O ATOM 615 OE2 GLU A 45 -0.758 3.202 -14.099 1.00 0.00 O ATOM 0 H GLU A 45 -0.742 6.587 -9.860 1.00 0.00 H new ATOM 0 HA GLU A 45 -2.639 5.911 -11.939 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -1.069 4.415 -9.828 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -2.363 3.617 -10.699 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -0.057 5.010 -12.092 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -0.010 3.320 -11.630 1.00 0.00 H new ATOM 622 N GLU A 46 -4.657 5.038 -10.558 1.00 0.00 N ATOM 623 CA GLU A 46 -5.932 4.938 -9.856 1.00 0.00 C ATOM 624 C GLU A 46 -6.212 3.497 -9.440 1.00 0.00 C ATOM 625 O GLU A 46 -6.291 2.601 -10.281 1.00 0.00 O ATOM 626 CB GLU A 46 -7.068 5.455 -10.741 1.00 0.00 C ATOM 627 CG GLU A 46 -7.076 6.966 -10.899 1.00 0.00 C ATOM 628 CD GLU A 46 -8.256 7.461 -11.714 1.00 0.00 C ATOM 629 OE1 GLU A 46 -9.391 7.431 -11.194 1.00 0.00 O ATOM 630 OE2 GLU A 46 -8.044 7.878 -12.871 1.00 0.00 O ATOM 0 H GLU A 46 -4.623 4.536 -11.445 1.00 0.00 H new ATOM 0 HA GLU A 46 -5.873 5.552 -8.958 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -6.988 4.995 -11.726 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -8.021 5.137 -10.318 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -7.100 7.431 -9.913 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -6.150 7.282 -11.378 1.00 0.00 H new ATOM 637 N MET A 47 -6.361 3.281 -8.137 1.00 0.00 N ATOM 638 CA MET A 47 -6.633 1.949 -7.609 1.00 0.00 C ATOM 639 C MET A 47 -7.547 2.024 -6.390 1.00 0.00 C ATOM 640 O MET A 47 -7.746 3.095 -5.816 1.00 0.00 O ATOM 641 CB MET A 47 -5.325 1.248 -7.239 1.00 0.00 C ATOM 642 CG MET A 47 -4.484 2.021 -6.236 1.00 0.00 C ATOM 643 SD MET A 47 -3.719 3.487 -6.955 1.00 0.00 S ATOM 644 CE MET A 47 -1.985 3.136 -6.676 1.00 0.00 C ATOM 0 H MET A 47 -6.298 4.011 -7.428 1.00 0.00 H new ATOM 0 HA MET A 47 -7.138 1.373 -8.384 1.00 0.00 H new ATOM 0 HB2 MET A 47 -5.553 0.264 -6.828 1.00 0.00 H new ATOM 0 HB3 MET A 47 -4.740 1.087 -8.144 1.00 0.00 H new ATOM 0 HG2 MET A 47 -5.110 2.318 -5.395 1.00 0.00 H new ATOM 0 HG3 MET A 47 -3.707 1.368 -5.839 1.00 0.00 H new ATOM 0 HE1 MET A 47 -1.599 3.802 -5.904 1.00 0.00 H new ATOM 0 HE2 MET A 47 -1.871 2.101 -6.353 1.00 0.00 H new ATOM 0 HE3 MET A 47 -1.429 3.291 -7.601 1.00 0.00 H new ATOM 654 N TYR A 48 -8.100 0.881 -6.001 1.00 0.00 N ATOM 655 CA TYR A 48 -8.995 0.818 -4.851 1.00 0.00 C ATOM 656 C TYR A 48 -8.206 0.822 -3.545 1.00 0.00 C ATOM 657 O TYR A 48 -7.164 0.175 -3.433 1.00 0.00 O ATOM 658 CB TYR A 48 -9.870 -0.435 -4.928 1.00 0.00 C ATOM 659 CG TYR A 48 -10.639 -0.558 -6.223 1.00 0.00 C ATOM 660 CD1 TYR A 48 -11.813 0.156 -6.428 1.00 0.00 C ATOM 661 CD2 TYR A 48 -10.191 -1.388 -7.244 1.00 0.00 C ATOM 662 CE1 TYR A 48 -12.520 0.046 -7.610 1.00 0.00 C ATOM 663 CE2 TYR A 48 -10.891 -1.503 -8.430 1.00 0.00 C ATOM 664 CZ TYR A 48 -12.054 -0.785 -8.608 1.00 0.00 C ATOM 665 OH TYR A 48 -12.755 -0.896 -9.787 1.00 0.00 O ATOM 0 H TYR A 48 -7.945 -0.014 -6.464 1.00 0.00 H new ATOM 0 HA TYR A 48 -9.634 1.701 -4.871 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -9.240 -1.316 -4.804 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -10.574 -0.428 -4.096 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -12.180 0.809 -5.650 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -9.280 -1.953 -7.108 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -13.432 0.607 -7.752 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -10.529 -2.152 -9.213 1.00 0.00 H new ATOM 0 HH TYR A 48 -12.293 -1.520 -10.385 1.00 0.00 H new ATOM 675 N LEU A 49 -8.711 1.556 -2.560 1.00 0.00 N ATOM 676 CA LEU A 49 -8.055 1.645 -1.260 1.00 0.00 C ATOM 677 C LEU A 49 -8.897 0.976 -0.178 1.00 0.00 C ATOM 678 O LEU A 49 -10.124 1.072 -0.186 1.00 0.00 O ATOM 679 CB LEU A 49 -7.803 3.109 -0.893 1.00 0.00 C ATOM 680 CG LEU A 49 -6.452 3.684 -1.319 1.00 0.00 C ATOM 681 CD1 LEU A 49 -5.314 2.912 -0.669 1.00 0.00 C ATOM 682 CD2 LEU A 49 -6.317 3.663 -2.834 1.00 0.00 C ATOM 0 H LEU A 49 -9.572 2.098 -2.636 1.00 0.00 H new ATOM 0 HA LEU A 49 -7.100 1.123 -1.326 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -8.591 3.716 -1.340 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -7.895 3.213 0.188 1.00 0.00 H new ATOM 0 HG LEU A 49 -6.398 4.720 -0.984 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -4.360 3.336 -0.984 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -5.401 2.980 0.415 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -5.364 1.866 -0.972 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -5.349 4.076 -3.119 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -6.393 2.636 -3.192 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -7.112 4.262 -3.278 1.00 0.00 H new ATOM 694 N GLN A 50 -8.229 0.300 0.751 1.00 0.00 N ATOM 695 CA GLN A 50 -8.916 -0.384 1.840 1.00 0.00 C ATOM 696 C GLN A 50 -8.087 -0.340 3.119 1.00 0.00 C ATOM 697 O GLN A 50 -6.982 -0.877 3.173 1.00 0.00 O ATOM 698 CB GLN A 50 -9.207 -1.836 1.456 1.00 0.00 C ATOM 699 CG GLN A 50 -10.673 -2.103 1.155 1.00 0.00 C ATOM 700 CD GLN A 50 -11.191 -3.352 1.841 1.00 0.00 C ATOM 701 OE1 GLN A 50 -11.709 -4.261 1.192 1.00 0.00 O ATOM 702 NE2 GLN A 50 -11.053 -3.403 3.161 1.00 0.00 N ATOM 0 H GLN A 50 -7.213 0.211 0.771 1.00 0.00 H new ATOM 0 HA GLN A 50 -9.859 0.132 2.022 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -8.611 -2.098 0.582 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -8.886 -2.489 2.268 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -11.267 -1.246 1.472 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -10.807 -2.203 0.078 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -10.617 -2.626 3.659 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -11.383 -4.219 3.677 1.00 0.00 H new ATOM 711 N GLY A 51 -8.629 0.303 4.149 1.00 0.00 N ATOM 712 CA GLY A 51 -7.926 0.405 5.414 1.00 0.00 C ATOM 713 C GLY A 51 -6.645 1.209 5.302 1.00 0.00 C ATOM 714 O GLY A 51 -6.582 2.354 5.750 1.00 0.00 O ATOM 0 H GLY A 51 -9.543 0.755 4.129 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -8.579 0.869 6.153 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -7.693 -0.595 5.778 1.00 0.00 H new ATOM 718 N SER A 52 -5.622 0.608 4.704 1.00 0.00 N ATOM 719 CA SER A 52 -4.335 1.274 4.540 1.00 0.00 C ATOM 720 C SER A 52 -3.422 0.470 3.618 1.00 0.00 C ATOM 721 O SER A 52 -2.197 0.535 3.729 1.00 0.00 O ATOM 722 CB SER A 52 -3.661 1.470 5.899 1.00 0.00 C ATOM 723 OG SER A 52 -3.359 2.836 6.126 1.00 0.00 O ATOM 0 H SER A 52 -5.659 -0.338 4.325 1.00 0.00 H new ATOM 0 HA SER A 52 -4.513 2.249 4.087 1.00 0.00 H new ATOM 0 HB2 SER A 52 -4.316 1.103 6.689 1.00 0.00 H new ATOM 0 HB3 SER A 52 -2.746 0.880 5.943 1.00 0.00 H new ATOM 0 HG SER A 52 -2.930 2.935 7.002 1.00 0.00 H new ATOM 729 N SER A 53 -4.027 -0.287 2.709 1.00 0.00 N ATOM 730 CA SER A 53 -3.270 -1.107 1.771 1.00 0.00 C ATOM 731 C SER A 53 -3.615 -0.742 0.330 1.00 0.00 C ATOM 732 O SER A 53 -4.735 -0.324 0.035 1.00 0.00 O ATOM 733 CB SER A 53 -3.551 -2.591 2.014 1.00 0.00 C ATOM 734 OG SER A 53 -3.562 -2.887 3.400 1.00 0.00 O ATOM 0 H SER A 53 -5.039 -0.350 2.602 1.00 0.00 H new ATOM 0 HA SER A 53 -2.209 -0.915 1.933 1.00 0.00 H new ATOM 0 HB2 SER A 53 -4.511 -2.859 1.574 1.00 0.00 H new ATOM 0 HB3 SER A 53 -2.792 -3.195 1.516 1.00 0.00 H new ATOM 0 HG SER A 53 -3.745 -3.841 3.529 1.00 0.00 H new ATOM 740 N ILE A 54 -2.644 -0.904 -0.563 1.00 0.00 N ATOM 741 CA ILE A 54 -2.845 -0.593 -1.973 1.00 0.00 C ATOM 742 C ILE A 54 -3.266 -1.832 -2.755 1.00 0.00 C ATOM 743 O ILE A 54 -2.495 -2.782 -2.894 1.00 0.00 O ATOM 744 CB ILE A 54 -1.569 -0.008 -2.607 1.00 0.00 C ATOM 745 CG1 ILE A 54 -1.143 1.263 -1.870 1.00 0.00 C ATOM 746 CG2 ILE A 54 -1.796 0.281 -4.084 1.00 0.00 C ATOM 747 CD1 ILE A 54 0.356 1.466 -1.833 1.00 0.00 C ATOM 0 H ILE A 54 -1.711 -1.248 -0.335 1.00 0.00 H new ATOM 0 HA ILE A 54 -3.640 0.151 -2.022 1.00 0.00 H new ATOM 0 HB ILE A 54 -0.768 -0.742 -2.519 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -1.607 2.125 -2.350 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -1.522 1.225 -0.849 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -0.885 0.694 -4.518 1.00 0.00 H new ATOM 0 HG22 ILE A 54 -2.057 -0.643 -4.600 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -2.608 0.999 -4.194 1.00 0.00 H new ATOM 0 HD11 ILE A 54 0.585 2.386 -1.295 1.00 0.00 H new ATOM 0 HD12 ILE A 54 0.825 0.623 -1.326 1.00 0.00 H new ATOM 0 HD13 ILE A 54 0.739 1.536 -2.851 1.00 0.00 H new ATOM 759 N TRP A 55 -4.492 -1.815 -3.265 1.00 0.00 N ATOM 760 CA TRP A 55 -5.015 -2.938 -4.035 1.00 0.00 C ATOM 761 C TRP A 55 -5.234 -2.543 -5.492 1.00 0.00 C ATOM 762 O TRP A 55 -5.984 -1.612 -5.787 1.00 0.00 O ATOM 763 CB TRP A 55 -6.327 -3.434 -3.426 1.00 0.00 C ATOM 764 CG TRP A 55 -6.191 -3.870 -1.998 1.00 0.00 C ATOM 765 CD1 TRP A 55 -6.417 -3.112 -0.885 1.00 0.00 C ATOM 766 CD2 TRP A 55 -5.796 -5.164 -1.531 1.00 0.00 C ATOM 767 NE1 TRP A 55 -6.186 -3.858 0.246 1.00 0.00 N ATOM 768 CE2 TRP A 55 -5.805 -5.120 -0.123 1.00 0.00 C ATOM 769 CE3 TRP A 55 -5.437 -6.357 -2.165 1.00 0.00 C ATOM 770 CZ2 TRP A 55 -5.468 -6.222 0.658 1.00 0.00 C ATOM 771 CZ3 TRP A 55 -5.103 -7.450 -1.389 1.00 0.00 C ATOM 772 CH2 TRP A 55 -5.121 -7.377 0.011 1.00 0.00 C ATOM 0 H TRP A 55 -5.142 -1.036 -3.159 1.00 0.00 H new ATOM 0 HA TRP A 55 -4.281 -3.743 -4.002 1.00 0.00 H new ATOM 0 HB2 TRP A 55 -7.071 -2.640 -3.487 1.00 0.00 H new ATOM 0 HB3 TRP A 55 -6.702 -4.268 -4.019 1.00 0.00 H new ATOM 0 HD1 TRP A 55 -6.731 -2.079 -0.892 1.00 0.00 H new ATOM 0 HE1 TRP A 55 -6.283 -3.525 1.205 1.00 0.00 H new ATOM 0 HE3 TRP A 55 -5.421 -6.423 -3.243 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 -5.480 -6.167 1.737 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 -4.823 -8.376 -1.869 1.00 0.00 H new ATOM 0 HH2 TRP A 55 -4.856 -8.249 0.590 1.00 0.00 H new ATOM 783 N HIS A 56 -4.575 -3.257 -6.399 1.00 0.00 N ATOM 784 CA HIS A 56 -4.699 -2.981 -7.826 1.00 0.00 C ATOM 785 C HIS A 56 -6.152 -3.099 -8.278 1.00 0.00 C ATOM 786 O HIS A 56 -6.998 -3.666 -7.587 1.00 0.00 O ATOM 787 CB HIS A 56 -3.823 -3.941 -8.631 1.00 0.00 C ATOM 788 CG HIS A 56 -2.469 -3.388 -8.955 1.00 0.00 C ATOM 789 ND1 HIS A 56 -1.300 -4.090 -8.747 1.00 0.00 N ATOM 790 CD2 HIS A 56 -2.102 -2.194 -9.476 1.00 0.00 C ATOM 791 CE1 HIS A 56 -0.272 -3.350 -9.124 1.00 0.00 C ATOM 792 NE2 HIS A 56 -0.732 -2.195 -9.571 1.00 0.00 N ATOM 0 H HIS A 56 -3.950 -4.030 -6.172 1.00 0.00 H new ATOM 0 HA HIS A 56 -4.363 -1.959 -8.004 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -3.703 -4.868 -8.070 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -4.334 -4.195 -9.560 1.00 0.00 H new ATOM 0 HD1 HIS A 56 -1.239 -5.033 -8.362 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -2.763 -1.390 -9.764 1.00 0.00 H new ATOM 0 HE1 HIS A 56 0.767 -3.640 -9.075 1.00 0.00 H new ATOM 800 N PRO A 57 -6.449 -2.551 -9.466 1.00 0.00 N ATOM 801 CA PRO A 57 -7.799 -2.583 -10.036 1.00 0.00 C ATOM 802 C PRO A 57 -8.213 -3.985 -10.469 1.00 0.00 C ATOM 803 O PRO A 57 -9.384 -4.352 -10.379 1.00 0.00 O ATOM 804 CB PRO A 57 -7.692 -1.657 -11.251 1.00 0.00 C ATOM 805 CG PRO A 57 -6.252 -1.694 -11.629 1.00 0.00 C ATOM 806 CD PRO A 57 -5.490 -1.860 -10.343 1.00 0.00 C ATOM 0 HA PRO A 57 -8.554 -2.275 -9.313 1.00 0.00 H new ATOM 0 HB2 PRO A 57 -8.325 -2.002 -12.069 1.00 0.00 H new ATOM 0 HB3 PRO A 57 -8.011 -0.644 -11.006 1.00 0.00 H new ATOM 0 HG2 PRO A 57 -6.049 -2.519 -12.312 1.00 0.00 H new ATOM 0 HG3 PRO A 57 -5.959 -0.777 -12.140 1.00 0.00 H new ATOM 0 HD2 PRO A 57 -4.582 -2.446 -10.486 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -5.187 -0.899 -9.928 1.00 0.00 H new ATOM 814 N ALA A 58 -7.245 -4.764 -10.939 1.00 0.00 N ATOM 815 CA ALA A 58 -7.509 -6.127 -11.383 1.00 0.00 C ATOM 816 C ALA A 58 -7.290 -7.126 -10.252 1.00 0.00 C ATOM 817 O ALA A 58 -8.052 -8.081 -10.097 1.00 0.00 O ATOM 818 CB ALA A 58 -6.628 -6.474 -12.574 1.00 0.00 C ATOM 0 H ALA A 58 -6.270 -4.475 -11.022 1.00 0.00 H new ATOM 0 HA ALA A 58 -8.554 -6.187 -11.688 1.00 0.00 H new ATOM 0 HB1 ALA A 58 -6.836 -7.495 -12.895 1.00 0.00 H new ATOM 0 HB2 ALA A 58 -6.837 -5.786 -13.394 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -5.580 -6.390 -12.288 1.00 0.00 H new ATOM 824 N CYS A 59 -6.244 -6.900 -9.464 1.00 0.00 N ATOM 825 CA CYS A 59 -5.923 -7.780 -8.347 1.00 0.00 C ATOM 826 C CYS A 59 -7.079 -7.840 -7.352 1.00 0.00 C ATOM 827 O CYS A 59 -7.668 -8.899 -7.132 1.00 0.00 O ATOM 828 CB CYS A 59 -4.653 -7.302 -7.642 1.00 0.00 C ATOM 829 SG CYS A 59 -3.168 -7.312 -8.696 1.00 0.00 S ATOM 0 H CYS A 59 -5.604 -6.114 -9.579 1.00 0.00 H new ATOM 0 HA CYS A 59 -5.755 -8.782 -8.743 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -4.815 -6.290 -7.271 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -4.473 -7.935 -6.773 1.00 0.00 H new ATOM 0 HG CYS A 59 -2.105 -7.308 -7.948 1.00 0.00 H new ATOM 834 N ARG A 60 -7.398 -6.696 -6.755 1.00 0.00 N ATOM 835 CA ARG A 60 -8.482 -6.618 -5.784 1.00 0.00 C ATOM 836 C ARG A 60 -9.642 -7.524 -6.189 1.00 0.00 C ATOM 837 O ARG A 60 -10.078 -8.373 -5.412 1.00 0.00 O ATOM 838 CB ARG A 60 -8.971 -5.175 -5.648 1.00 0.00 C ATOM 839 CG ARG A 60 -9.679 -4.893 -4.333 1.00 0.00 C ATOM 840 CD ARG A 60 -11.190 -4.939 -4.492 1.00 0.00 C ATOM 841 NE ARG A 60 -11.860 -3.949 -3.652 1.00 0.00 N ATOM 842 CZ ARG A 60 -13.108 -3.540 -3.851 1.00 0.00 C ATOM 843 NH1 ARG A 60 -13.819 -4.034 -4.855 1.00 0.00 N ATOM 844 NH2 ARG A 60 -13.647 -2.636 -3.044 1.00 0.00 N ATOM 0 H ARG A 60 -6.921 -5.811 -6.927 1.00 0.00 H new ATOM 0 HA ARG A 60 -8.098 -6.956 -4.821 1.00 0.00 H new ATOM 0 HB2 ARG A 60 -8.120 -4.501 -5.744 1.00 0.00 H new ATOM 0 HB3 ARG A 60 -9.649 -4.951 -6.471 1.00 0.00 H new ATOM 0 HG2 ARG A 60 -9.368 -5.625 -3.587 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -9.381 -3.913 -3.961 1.00 0.00 H new ATOM 0 HD2 ARG A 60 -11.450 -4.764 -5.536 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -11.551 -5.935 -4.236 1.00 0.00 H new ATOM 0 HE ARG A 60 -11.341 -3.550 -2.870 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -13.408 -4.730 -5.477 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -14.777 -3.718 -5.005 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -13.103 -2.254 -2.270 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -14.605 -2.322 -3.197 1.00 0.00 H new ATOM 858 N GLN A 61 -10.135 -7.335 -7.408 1.00 0.00 N ATOM 859 CA GLN A 61 -11.244 -8.134 -7.915 1.00 0.00 C ATOM 860 C GLN A 61 -11.161 -9.568 -7.403 1.00 0.00 C ATOM 861 O GLN A 61 -12.160 -10.143 -6.971 1.00 0.00 O ATOM 862 CB GLN A 61 -11.249 -8.126 -9.445 1.00 0.00 C ATOM 863 CG GLN A 61 -11.529 -6.758 -10.045 1.00 0.00 C ATOM 864 CD GLN A 61 -12.855 -6.182 -9.592 1.00 0.00 C ATOM 865 OE1 GLN A 61 -13.837 -6.907 -9.428 1.00 0.00 O ATOM 866 NE2 GLN A 61 -12.892 -4.871 -9.385 1.00 0.00 N ATOM 0 H GLN A 61 -9.784 -6.636 -8.063 1.00 0.00 H new ATOM 0 HA GLN A 61 -12.172 -7.691 -7.553 1.00 0.00 H new ATOM 0 HB2 GLN A 61 -10.283 -8.481 -9.805 1.00 0.00 H new ATOM 0 HB3 GLN A 61 -12.000 -8.831 -9.801 1.00 0.00 H new ATOM 0 HG2 GLN A 61 -10.727 -6.074 -9.769 1.00 0.00 H new ATOM 0 HG3 GLN A 61 -11.523 -6.834 -11.132 1.00 0.00 H new ATOM 0 HE21 GLN A 61 -12.055 -4.307 -9.533 1.00 0.00 H new ATOM 0 HE22 GLN A 61 -13.758 -4.427 -9.078 1.00 0.00 H new ATOM 875 N ALA A 62 -9.962 -10.141 -7.454 1.00 0.00 N ATOM 876 CA ALA A 62 -9.749 -11.507 -6.994 1.00 0.00 C ATOM 877 C ALA A 62 -9.762 -11.582 -5.471 1.00 0.00 C ATOM 878 O ALA A 62 -10.444 -12.424 -4.887 1.00 0.00 O ATOM 879 CB ALA A 62 -8.435 -12.049 -7.539 1.00 0.00 C ATOM 0 H ALA A 62 -9.124 -9.680 -7.809 1.00 0.00 H new ATOM 0 HA ALA A 62 -10.567 -12.122 -7.369 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -8.289 -13.070 -7.187 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -8.462 -12.041 -8.629 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -7.612 -11.424 -7.192 1.00 0.00 H new ATOM 885 N ALA A 63 -9.005 -10.696 -4.833 1.00 0.00 N ATOM 886 CA ALA A 63 -8.931 -10.661 -3.377 1.00 0.00 C ATOM 887 C ALA A 63 -10.056 -9.814 -2.791 1.00 0.00 C ATOM 888 O ALA A 63 -9.840 -9.036 -1.862 1.00 0.00 O ATOM 889 CB ALA A 63 -7.578 -10.128 -2.930 1.00 0.00 C ATOM 0 H ALA A 63 -8.434 -9.992 -5.301 1.00 0.00 H new ATOM 0 HA ALA A 63 -9.048 -11.680 -3.007 1.00 0.00 H new ATOM 0 HB1 ALA A 63 -7.537 -10.107 -1.841 1.00 0.00 H new ATOM 0 HB2 ALA A 63 -6.788 -10.775 -3.311 1.00 0.00 H new ATOM 0 HB3 ALA A 63 -7.438 -9.119 -3.318 1.00 0.00 H new ATOM 895 N ARG A 64 -11.256 -9.971 -3.340 1.00 0.00 N ATOM 896 CA ARG A 64 -12.414 -9.219 -2.872 1.00 0.00 C ATOM 897 C ARG A 64 -12.879 -9.727 -1.510 1.00 0.00 C ATOM 898 O ARG A 64 -12.960 -8.966 -0.546 1.00 0.00 O ATOM 899 CB ARG A 64 -13.558 -9.321 -3.883 1.00 0.00 C ATOM 900 CG ARG A 64 -13.766 -8.054 -4.697 1.00 0.00 C ATOM 901 CD ARG A 64 -15.244 -7.742 -4.874 1.00 0.00 C ATOM 902 NE ARG A 64 -15.456 -6.492 -5.599 1.00 0.00 N ATOM 903 CZ ARG A 64 -16.576 -5.782 -5.526 1.00 0.00 C ATOM 904 NH1 ARG A 64 -17.579 -6.196 -4.764 1.00 0.00 N ATOM 905 NH2 ARG A 64 -16.694 -4.654 -6.215 1.00 0.00 N ATOM 0 H ARG A 64 -11.452 -10.612 -4.109 1.00 0.00 H new ATOM 0 HA ARG A 64 -12.120 -8.174 -2.770 1.00 0.00 H new ATOM 0 HB2 ARG A 64 -13.359 -10.150 -4.562 1.00 0.00 H new ATOM 0 HB3 ARG A 64 -14.480 -9.558 -3.353 1.00 0.00 H new ATOM 0 HG2 ARG A 64 -13.273 -7.217 -4.202 1.00 0.00 H new ATOM 0 HG3 ARG A 64 -13.297 -8.167 -5.675 1.00 0.00 H new ATOM 0 HD2 ARG A 64 -15.725 -8.559 -5.412 1.00 0.00 H new ATOM 0 HD3 ARG A 64 -15.721 -7.679 -3.896 1.00 0.00 H new ATOM 0 HE ARG A 64 -14.703 -6.146 -6.194 1.00 0.00 H new ATOM 0 HH11 ARG A 64 -17.492 -7.062 -4.232 1.00 0.00 H new ATOM 0 HH12 ARG A 64 -18.438 -5.649 -4.710 1.00 0.00 H new ATOM 0 HH21 ARG A 64 -15.924 -4.332 -6.801 1.00 0.00 H new ATOM 0 HH22 ARG A 64 -17.555 -4.109 -6.158 1.00 0.00 H new