USER MOD reduce.3.24.130724 H: found=0, std=0, add=291, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 287 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 Single : A 1 ALA N :NH3+ 134:sc= 0.0237 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0.23 USER MOD Single : A 8 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=-0.0098) USER MOD Single : A 14 SER OG : rot 107:sc= 1.23 USER MOD Single : A 16 LYS NZ :NH3+ -161:sc= 0.402 (180deg=0.236) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 SER OG : rot -42:sc= 0.0469 USER MOD Single : A 25 ASN : amide:sc= -0.198 K(o=-0.2,f=-2.2!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 ASN : amide:sc= -0.17 X(o=-0.17,f=-0.011) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 67:sc= 0.474 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -0.547 5.556 4.169 1.00 0.00 N ATOM 2 CA ALA A 1 -0.245 4.153 3.912 1.00 0.00 C ATOM 3 C ALA A 1 -1.026 3.636 2.708 1.00 0.00 C ATOM 4 O ALA A 1 -2.174 4.021 2.488 1.00 0.00 O ATOM 5 CB ALA A 1 -0.552 3.313 5.143 1.00 0.00 C ATOM 0 H1 ALA A 1 -0.720 5.693 5.185 1.00 0.00 H new ATOM 0 H2 ALA A 1 0.257 6.144 3.872 1.00 0.00 H new ATOM 0 H3 ALA A 1 -1.394 5.832 3.633 1.00 0.00 H new ATOM 0 HA ALA A 1 0.818 4.071 3.686 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -0.322 2.268 4.937 1.00 0.00 H new ATOM 0 HB2 ALA A 1 0.054 3.660 5.980 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -1.608 3.409 5.395 1.00 0.00 H new ATOM 11 N ALA A 2 -0.395 2.761 1.931 1.00 0.00 N ATOM 12 CA ALA A 2 -1.032 2.190 0.751 1.00 0.00 C ATOM 13 C ALA A 2 -2.232 1.331 1.135 1.00 0.00 C ATOM 14 O ALA A 2 -2.307 0.815 2.251 1.00 0.00 O ATOM 15 CB ALA A 2 -0.028 1.370 -0.045 1.00 0.00 C ATOM 0 H ALA A 2 0.556 2.433 2.098 1.00 0.00 H new ATOM 0 HA ALA A 2 -1.390 3.011 0.129 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -0.517 0.949 -0.924 1.00 0.00 H new ATOM 0 HB2 ALA A 2 0.796 2.010 -0.360 1.00 0.00 H new ATOM 0 HB3 ALA A 2 0.357 0.562 0.577 1.00 0.00 H new ATOM 21 N CYS A 3 -3.170 1.184 0.206 1.00 0.00 N ATOM 22 CA CYS A 3 -4.368 0.389 0.447 1.00 0.00 C ATOM 23 C CYS A 3 -4.260 -0.976 -0.226 1.00 0.00 C ATOM 24 O CYS A 3 -4.070 -1.069 -1.439 1.00 0.00 O ATOM 25 CB CYS A 3 -5.607 1.126 -0.066 1.00 0.00 C ATOM 26 SG CYS A 3 -7.122 0.115 -0.080 1.00 0.00 S ATOM 0 H CYS A 3 -3.124 1.605 -0.722 1.00 0.00 H new ATOM 0 HA CYS A 3 -4.463 0.238 1.522 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.776 2.006 0.555 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.412 1.482 -1.077 1.00 0.00 H new ATOM 31 N SER A 4 -4.384 -2.034 0.570 1.00 0.00 N ATOM 32 CA SER A 4 -4.297 -3.394 0.052 1.00 0.00 C ATOM 33 C SER A 4 -4.585 -4.413 1.151 1.00 0.00 C ATOM 34 O SER A 4 -5.000 -4.053 2.252 1.00 0.00 O ATOM 35 CB SER A 4 -2.910 -3.648 -0.543 1.00 0.00 C ATOM 36 OG SER A 4 -2.892 -4.846 -1.300 1.00 0.00 O ATOM 0 H SER A 4 -4.545 -1.975 1.575 1.00 0.00 H new ATOM 0 HA SER A 4 -5.047 -3.507 -0.731 1.00 0.00 H new ATOM 0 HB2 SER A 4 -2.624 -2.809 -1.177 1.00 0.00 H new ATOM 0 HB3 SER A 4 -2.173 -3.709 0.258 1.00 0.00 H new ATOM 0 HG SER A 4 -1.996 -4.985 -1.671 1.00 0.00 H new ATOM 42 N ASP A 5 -4.362 -5.686 0.842 1.00 0.00 N ATOM 43 CA ASP A 5 -4.596 -6.758 1.802 1.00 0.00 C ATOM 44 C ASP A 5 -3.314 -7.105 2.553 1.00 0.00 C ATOM 45 O ASP A 5 -2.261 -7.300 1.945 1.00 0.00 O ATOM 46 CB ASP A 5 -5.137 -7.999 1.091 1.00 0.00 C ATOM 47 CG ASP A 5 -6.177 -7.657 0.042 1.00 0.00 C ATOM 48 OD1 ASP A 5 -5.788 -7.185 -1.047 1.00 0.00 O ATOM 49 OD2 ASP A 5 -7.380 -7.862 0.309 1.00 0.00 O ATOM 0 H ASP A 5 -4.019 -6.000 -0.066 1.00 0.00 H new ATOM 0 HA ASP A 5 -5.336 -6.411 2.524 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.312 -8.533 0.620 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -5.575 -8.674 1.826 1.00 0.00 H new ATOM 54 N ARG A 6 -3.411 -7.180 3.876 1.00 0.00 N ATOM 55 CA ARG A 6 -2.258 -7.501 4.710 1.00 0.00 C ATOM 56 C ARG A 6 -2.490 -8.796 5.482 1.00 0.00 C ATOM 57 O ARG A 6 -1.542 -9.475 5.873 1.00 0.00 O ATOM 58 CB ARG A 6 -1.972 -6.357 5.684 1.00 0.00 C ATOM 59 CG ARG A 6 -3.217 -5.599 6.116 1.00 0.00 C ATOM 60 CD ARG A 6 -3.571 -4.500 5.127 1.00 0.00 C ATOM 61 NE ARG A 6 -2.983 -3.217 5.502 1.00 0.00 N ATOM 62 CZ ARG A 6 -1.842 -2.757 5.000 1.00 0.00 C ATOM 63 NH1 ARG A 6 -1.170 -3.472 4.108 1.00 0.00 N ATOM 64 NH2 ARG A 6 -1.370 -1.580 5.391 1.00 0.00 N ATOM 0 H ARG A 6 -4.276 -7.023 4.394 1.00 0.00 H new ATOM 0 HA ARG A 6 -1.395 -7.637 4.058 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -1.477 -6.759 6.568 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -1.276 -5.660 5.218 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -4.053 -6.292 6.206 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -3.056 -5.164 7.102 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -3.224 -4.781 4.133 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -4.655 -4.399 5.069 1.00 0.00 H new ATOM 0 HE ARG A 6 -3.475 -2.643 6.187 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -1.529 -4.378 3.805 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -0.294 -3.116 3.724 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -1.883 -1.027 6.078 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -0.494 -1.228 5.005 1.00 0.00 H new ATOM 78 N ALA A 7 -3.758 -9.131 5.699 1.00 0.00 N ATOM 79 CA ALA A 7 -4.115 -10.344 6.423 1.00 0.00 C ATOM 80 C ALA A 7 -3.406 -11.561 5.838 1.00 0.00 C ATOM 81 O ALA A 7 -2.772 -11.477 4.785 1.00 0.00 O ATOM 82 CB ALA A 7 -5.623 -10.548 6.401 1.00 0.00 C ATOM 0 H ALA A 7 -4.555 -8.579 5.383 1.00 0.00 H new ATOM 0 HA ALA A 7 -3.790 -10.229 7.457 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -5.875 -11.458 6.946 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -6.112 -9.696 6.872 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -5.963 -10.637 5.369 1.00 0.00 H new ATOM 88 N HIS A 8 -3.516 -12.693 6.526 1.00 0.00 N ATOM 89 CA HIS A 8 -2.885 -13.928 6.074 1.00 0.00 C ATOM 90 C HIS A 8 -3.295 -14.254 4.642 1.00 0.00 C ATOM 91 O HIS A 8 -2.562 -14.919 3.912 1.00 0.00 O ATOM 92 CB HIS A 8 -3.259 -15.085 7.001 1.00 0.00 C ATOM 93 CG HIS A 8 -2.306 -15.271 8.141 1.00 0.00 C ATOM 94 ND1 HIS A 8 -2.591 -14.876 9.432 1.00 0.00 N ATOM 95 CD2 HIS A 8 -1.068 -15.815 8.181 1.00 0.00 C ATOM 96 CE1 HIS A 8 -1.568 -15.168 10.215 1.00 0.00 C ATOM 97 NE2 HIS A 8 -0.630 -15.739 9.480 1.00 0.00 N ATOM 0 H HIS A 8 -4.036 -12.781 7.399 1.00 0.00 H new ATOM 0 HA HIS A 8 -1.805 -13.787 6.100 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -4.259 -14.912 7.399 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -3.302 -16.006 6.420 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -0.525 -16.232 7.346 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -1.508 -14.973 11.276 1.00 0.00 H new ATOM 0 HE2 HIS A 8 0.272 -16.069 9.822 1.00 0.00 H new ATOM 105 N GLY A 9 -4.474 -13.782 4.246 1.00 0.00 N ATOM 106 CA GLY A 9 -4.961 -14.036 2.903 1.00 0.00 C ATOM 107 C GLY A 9 -6.300 -14.747 2.896 1.00 0.00 C ATOM 108 O GLY A 9 -7.254 -14.283 2.271 1.00 0.00 O ATOM 0 H GLY A 9 -5.100 -13.229 4.831 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -5.052 -13.091 2.368 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -4.231 -14.638 2.363 1.00 0.00 H new ATOM 112 N HIS A 10 -6.372 -15.877 3.592 1.00 0.00 N ATOM 113 CA HIS A 10 -7.604 -16.654 3.663 1.00 0.00 C ATOM 114 C HIS A 10 -8.565 -16.057 4.687 1.00 0.00 C ATOM 115 O HIS A 10 -9.683 -16.543 4.859 1.00 0.00 O ATOM 116 CB HIS A 10 -7.295 -18.108 4.024 1.00 0.00 C ATOM 117 CG HIS A 10 -7.003 -18.971 2.835 1.00 0.00 C ATOM 118 ND1 HIS A 10 -6.368 -18.504 1.704 1.00 0.00 N ATOM 119 CD2 HIS A 10 -7.262 -20.280 2.606 1.00 0.00 C ATOM 120 CE1 HIS A 10 -6.250 -19.488 0.830 1.00 0.00 C ATOM 121 NE2 HIS A 10 -6.785 -20.576 1.354 1.00 0.00 N ATOM 0 H HIS A 10 -5.592 -16.275 4.115 1.00 0.00 H new ATOM 0 HA HIS A 10 -8.080 -16.624 2.683 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -6.440 -18.132 4.699 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -8.142 -18.527 4.567 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -7.753 -20.964 3.283 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -5.794 -19.415 -0.146 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -6.835 -21.489 0.901 1.00 0.00 H new ATOM 129 N ILE A 11 -8.121 -15.003 5.363 1.00 0.00 N ATOM 130 CA ILE A 11 -8.942 -14.340 6.369 1.00 0.00 C ATOM 131 C ILE A 11 -9.937 -13.383 5.722 1.00 0.00 C ATOM 132 O ILE A 11 -11.090 -13.289 6.145 1.00 0.00 O ATOM 133 CB ILE A 11 -8.077 -13.561 7.377 1.00 0.00 C ATOM 134 CG1 ILE A 11 -7.077 -14.499 8.056 1.00 0.00 C ATOM 135 CG2 ILE A 11 -8.958 -12.877 8.412 1.00 0.00 C ATOM 136 CD1 ILE A 11 -7.617 -15.155 9.307 1.00 0.00 C ATOM 0 H ILE A 11 -7.198 -14.590 5.233 1.00 0.00 H new ATOM 0 HA ILE A 11 -9.486 -15.122 6.899 1.00 0.00 H new ATOM 0 HB ILE A 11 -7.519 -12.794 6.839 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -6.780 -15.273 7.349 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -6.178 -13.937 8.309 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -8.333 -12.330 9.118 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -9.634 -12.183 7.913 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -9.539 -13.627 8.948 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -6.854 -15.806 9.735 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -7.888 -14.388 10.032 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -8.499 -15.745 9.057 1.00 0.00 H new ATOM 148 N CYS A 12 -9.484 -12.674 4.693 1.00 0.00 N ATOM 149 CA CYS A 12 -10.334 -11.723 3.986 1.00 0.00 C ATOM 150 C CYS A 12 -11.427 -12.447 3.205 1.00 0.00 C ATOM 151 O CYS A 12 -12.598 -12.076 3.269 1.00 0.00 O ATOM 152 CB CYS A 12 -9.495 -10.867 3.035 1.00 0.00 C ATOM 153 SG CYS A 12 -7.948 -10.241 3.767 1.00 0.00 S ATOM 0 H CYS A 12 -8.533 -12.740 4.330 1.00 0.00 H new ATOM 0 HA CYS A 12 -10.807 -11.077 4.725 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -9.253 -11.456 2.150 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -10.095 -10.021 2.700 1.00 0.00 H new ATOM 158 N GLU A 13 -11.034 -13.482 2.469 1.00 0.00 N ATOM 159 CA GLU A 13 -11.980 -14.258 1.675 1.00 0.00 C ATOM 160 C GLU A 13 -12.964 -15.000 2.575 1.00 0.00 C ATOM 161 O GLU A 13 -14.178 -14.923 2.382 1.00 0.00 O ATOM 162 CB GLU A 13 -11.236 -15.254 0.783 1.00 0.00 C ATOM 163 CG GLU A 13 -10.896 -14.703 -0.591 1.00 0.00 C ATOM 164 CD GLU A 13 -10.271 -15.745 -1.498 1.00 0.00 C ATOM 165 OE1 GLU A 13 -9.216 -16.300 -1.125 1.00 0.00 O ATOM 166 OE2 GLU A 13 -10.835 -16.006 -2.581 1.00 0.00 O ATOM 0 H GLU A 13 -10.068 -13.802 2.406 1.00 0.00 H new ATOM 0 HA GLU A 13 -12.540 -13.567 1.045 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -10.316 -15.558 1.281 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -11.846 -16.150 0.665 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -11.802 -14.316 -1.058 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -10.210 -13.863 -0.482 1.00 0.00 H new ATOM 173 N SER A 14 -12.432 -15.719 3.558 1.00 0.00 N ATOM 174 CA SER A 14 -13.262 -16.480 4.485 1.00 0.00 C ATOM 175 C SER A 14 -14.237 -15.563 5.218 1.00 0.00 C ATOM 176 O SER A 14 -15.311 -15.992 5.642 1.00 0.00 O ATOM 177 CB SER A 14 -12.386 -17.223 5.495 1.00 0.00 C ATOM 178 OG SER A 14 -11.640 -18.250 4.865 1.00 0.00 O ATOM 0 H SER A 14 -11.430 -15.791 3.733 1.00 0.00 H new ATOM 0 HA SER A 14 -13.835 -17.206 3.909 1.00 0.00 H new ATOM 0 HB2 SER A 14 -11.707 -16.520 5.978 1.00 0.00 H new ATOM 0 HB3 SER A 14 -13.012 -17.652 6.278 1.00 0.00 H new ATOM 0 HG SER A 14 -10.701 -17.979 4.799 1.00 0.00 H new ATOM 184 N PHE A 15 -13.856 -14.298 5.363 1.00 0.00 N ATOM 185 CA PHE A 15 -14.695 -13.320 6.045 1.00 0.00 C ATOM 186 C PHE A 15 -14.966 -12.116 5.147 1.00 0.00 C ATOM 187 O PHE A 15 -14.963 -10.973 5.605 1.00 0.00 O ATOM 188 CB PHE A 15 -14.028 -12.863 7.344 1.00 0.00 C ATOM 189 CG PHE A 15 -13.933 -13.944 8.382 1.00 0.00 C ATOM 190 CD1 PHE A 15 -15.064 -14.380 9.053 1.00 0.00 C ATOM 191 CD2 PHE A 15 -12.713 -14.525 8.686 1.00 0.00 C ATOM 192 CE1 PHE A 15 -14.979 -15.374 10.009 1.00 0.00 C ATOM 193 CE2 PHE A 15 -12.621 -15.520 9.641 1.00 0.00 C ATOM 194 CZ PHE A 15 -13.756 -15.946 10.303 1.00 0.00 C ATOM 0 H PHE A 15 -12.971 -13.926 5.017 1.00 0.00 H new ATOM 0 HA PHE A 15 -15.647 -13.796 6.281 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -13.026 -12.497 7.119 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -14.589 -12.024 7.755 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -16.023 -13.938 8.826 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -11.823 -14.197 8.171 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -15.868 -15.704 10.526 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -11.663 -15.964 9.869 1.00 0.00 H new ATOM 0 HZ PHE A 15 -13.688 -16.724 11.049 1.00 0.00 H new ATOM 204 N LYS A 16 -15.200 -12.381 3.867 1.00 0.00 N ATOM 205 CA LYS A 16 -15.474 -11.322 2.903 1.00 0.00 C ATOM 206 C LYS A 16 -16.829 -10.676 3.175 1.00 0.00 C ATOM 207 O LYS A 16 -16.961 -9.453 3.147 1.00 0.00 O ATOM 208 CB LYS A 16 -15.438 -11.879 1.478 1.00 0.00 C ATOM 209 CG LYS A 16 -16.411 -11.194 0.533 1.00 0.00 C ATOM 210 CD LYS A 16 -16.105 -9.712 0.397 1.00 0.00 C ATOM 211 CE LYS A 16 -15.661 -9.362 -1.015 1.00 0.00 C ATOM 212 NZ LYS A 16 -15.970 -7.946 -1.359 1.00 0.00 N ATOM 0 H LYS A 16 -15.205 -13.321 3.472 1.00 0.00 H new ATOM 0 HA LYS A 16 -14.701 -10.561 3.008 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -14.427 -11.777 1.082 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -15.663 -12.945 1.508 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -16.362 -11.668 -0.447 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -17.429 -11.324 0.900 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -16.990 -9.131 0.656 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -15.324 -9.434 1.105 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -14.589 -9.533 -1.112 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -16.155 -10.024 -1.726 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -15.959 -7.829 -2.392 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -16.911 -7.697 -0.993 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -15.256 -7.321 -0.932 1.00 0.00 H new ATOM 226 N SER A 17 -17.833 -11.507 3.438 1.00 0.00 N ATOM 227 CA SER A 17 -19.178 -11.017 3.712 1.00 0.00 C ATOM 228 C SER A 17 -19.268 -10.436 5.120 1.00 0.00 C ATOM 229 O SER A 17 -20.303 -9.900 5.518 1.00 0.00 O ATOM 230 CB SER A 17 -20.198 -12.145 3.547 1.00 0.00 C ATOM 231 OG SER A 17 -20.683 -12.204 2.217 1.00 0.00 O ATOM 0 H SER A 17 -17.740 -12.522 3.467 1.00 0.00 H new ATOM 0 HA SER A 17 -19.403 -10.226 2.996 1.00 0.00 H new ATOM 0 HB2 SER A 17 -19.738 -13.097 3.812 1.00 0.00 H new ATOM 0 HB3 SER A 17 -21.030 -11.991 4.234 1.00 0.00 H new ATOM 0 HG SER A 17 -21.332 -12.934 2.138 1.00 0.00 H new ATOM 237 N PHE A 18 -18.176 -10.546 5.870 1.00 0.00 N ATOM 238 CA PHE A 18 -18.131 -10.033 7.234 1.00 0.00 C ATOM 239 C PHE A 18 -17.499 -8.645 7.273 1.00 0.00 C ATOM 240 O PHE A 18 -17.342 -8.051 8.340 1.00 0.00 O ATOM 241 CB PHE A 18 -17.345 -10.989 8.135 1.00 0.00 C ATOM 242 CG PHE A 18 -17.994 -12.334 8.292 1.00 0.00 C ATOM 243 CD1 PHE A 18 -17.980 -13.250 7.252 1.00 0.00 C ATOM 244 CD2 PHE A 18 -18.617 -12.684 9.479 1.00 0.00 C ATOM 245 CE1 PHE A 18 -18.576 -14.489 7.394 1.00 0.00 C ATOM 246 CE2 PHE A 18 -19.215 -13.921 9.626 1.00 0.00 C ATOM 247 CZ PHE A 18 -19.194 -14.825 8.582 1.00 0.00 C ATOM 0 H PHE A 18 -17.311 -10.986 5.556 1.00 0.00 H new ATOM 0 HA PHE A 18 -19.155 -9.957 7.601 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -16.344 -11.123 7.724 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -17.227 -10.534 9.119 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -17.498 -12.993 6.320 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -18.635 -11.982 10.299 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -18.558 -15.194 6.576 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -19.698 -14.181 10.556 1.00 0.00 H new ATOM 0 HZ PHE A 18 -19.660 -15.793 8.695 1.00 0.00 H new ATOM 257 N CYS A 19 -17.138 -8.133 6.101 1.00 0.00 N ATOM 258 CA CYS A 19 -16.523 -6.816 5.998 1.00 0.00 C ATOM 259 C CYS A 19 -17.477 -5.730 6.487 1.00 0.00 C ATOM 260 O CYS A 19 -17.055 -4.624 6.826 1.00 0.00 O ATOM 261 CB CYS A 19 -16.109 -6.534 4.552 1.00 0.00 C ATOM 262 SG CYS A 19 -14.405 -7.040 4.153 1.00 0.00 S ATOM 0 H CYS A 19 -17.261 -8.611 5.209 1.00 0.00 H new ATOM 0 HA CYS A 19 -15.636 -6.807 6.631 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -16.796 -7.050 3.882 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -16.215 -5.467 4.357 1.00 0.00 H new ATOM 267 N LYS A 20 -18.765 -6.053 6.520 1.00 0.00 N ATOM 268 CA LYS A 20 -19.780 -5.108 6.968 1.00 0.00 C ATOM 269 C LYS A 20 -20.252 -5.444 8.379 1.00 0.00 C ATOM 270 O LYS A 20 -21.366 -5.096 8.771 1.00 0.00 O ATOM 271 CB LYS A 20 -20.971 -5.112 6.006 1.00 0.00 C ATOM 272 CG LYS A 20 -21.542 -6.496 5.752 1.00 0.00 C ATOM 273 CD LYS A 20 -23.002 -6.582 6.167 1.00 0.00 C ATOM 274 CE LYS A 20 -23.156 -7.226 7.536 1.00 0.00 C ATOM 275 NZ LYS A 20 -24.215 -6.563 8.345 1.00 0.00 N ATOM 0 H LYS A 20 -19.131 -6.963 6.241 1.00 0.00 H new ATOM 0 HA LYS A 20 -19.334 -4.114 6.980 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -21.756 -4.473 6.410 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -20.662 -4.676 5.056 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -21.449 -6.741 4.694 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -20.962 -7.237 6.303 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -23.436 -5.582 6.183 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -23.558 -7.159 5.428 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -23.399 -8.282 7.415 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -22.207 -7.176 8.070 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -24.289 -7.031 9.271 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -23.971 -5.561 8.482 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -25.126 -6.633 7.848 1.00 0.00 H new ATOM 289 N ASP A 21 -19.397 -6.120 9.138 1.00 0.00 N ATOM 290 CA ASP A 21 -19.725 -6.501 10.507 1.00 0.00 C ATOM 291 C ASP A 21 -19.525 -5.328 11.460 1.00 0.00 C ATOM 292 O ASP A 21 -18.504 -4.642 11.410 1.00 0.00 O ATOM 293 CB ASP A 21 -18.866 -7.687 10.949 1.00 0.00 C ATOM 294 CG ASP A 21 -19.464 -9.019 10.542 1.00 0.00 C ATOM 295 OD1 ASP A 21 -20.118 -9.076 9.480 1.00 0.00 O ATOM 296 OD2 ASP A 21 -19.279 -10.005 11.287 1.00 0.00 O ATOM 0 H ASP A 21 -18.471 -6.416 8.828 1.00 0.00 H new ATOM 0 HA ASP A 21 -20.775 -6.793 10.535 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -17.870 -7.592 10.516 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -18.747 -7.662 12.032 1.00 0.00 H new ATOM 301 N SER A 22 -20.506 -5.102 12.328 1.00 0.00 N ATOM 302 CA SER A 22 -20.439 -4.008 13.290 1.00 0.00 C ATOM 303 C SER A 22 -19.576 -4.390 14.488 1.00 0.00 C ATOM 304 O SER A 22 -19.369 -3.590 15.399 1.00 0.00 O ATOM 305 CB SER A 22 -21.845 -3.628 13.760 1.00 0.00 C ATOM 306 OG SER A 22 -21.867 -2.314 14.291 1.00 0.00 O ATOM 0 H SER A 22 -21.357 -5.662 12.385 1.00 0.00 H new ATOM 0 HA SER A 22 -19.984 -3.150 12.796 1.00 0.00 H new ATOM 0 HB2 SER A 22 -22.542 -3.698 12.925 1.00 0.00 H new ATOM 0 HB3 SER A 22 -22.182 -4.336 14.517 1.00 0.00 H new ATOM 0 HG SER A 22 -21.075 -2.174 14.850 1.00 0.00 H new ATOM 312 N GLY A 23 -19.074 -5.622 14.480 1.00 0.00 N ATOM 313 CA GLY A 23 -18.240 -6.090 15.570 1.00 0.00 C ATOM 314 C GLY A 23 -16.761 -6.006 15.246 1.00 0.00 C ATOM 315 O GLY A 23 -16.378 -5.504 14.189 1.00 0.00 O ATOM 0 H GLY A 23 -19.231 -6.303 13.737 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -18.448 -5.499 16.462 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -18.499 -7.122 15.804 1.00 0.00 H new ATOM 319 N ARG A 24 -15.928 -6.497 16.158 1.00 0.00 N ATOM 320 CA ARG A 24 -14.483 -6.472 15.965 1.00 0.00 C ATOM 321 C ARG A 24 -14.098 -7.155 14.656 1.00 0.00 C ATOM 322 O ARG A 24 -13.215 -6.688 13.938 1.00 0.00 O ATOM 323 CB ARG A 24 -13.779 -7.159 17.137 1.00 0.00 C ATOM 324 CG ARG A 24 -14.238 -6.663 18.498 1.00 0.00 C ATOM 325 CD ARG A 24 -13.067 -6.183 19.341 1.00 0.00 C ATOM 326 NE ARG A 24 -13.426 -5.042 20.178 1.00 0.00 N ATOM 327 CZ ARG A 24 -12.534 -4.247 20.759 1.00 0.00 C ATOM 328 NH1 ARG A 24 -11.238 -4.468 20.593 1.00 0.00 N ATOM 329 NH2 ARG A 24 -12.939 -3.228 21.507 1.00 0.00 N ATOM 0 H ARG A 24 -16.229 -6.917 17.038 1.00 0.00 H new ATOM 0 HA ARG A 24 -14.165 -5.430 15.919 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -13.951 -8.233 17.074 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -12.704 -7.003 17.046 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -14.952 -5.849 18.368 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -14.760 -7.464 19.021 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -12.716 -6.999 19.972 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -12.239 -5.907 18.688 1.00 0.00 H new ATOM 0 HE ARG A 24 -14.416 -4.844 20.325 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -10.923 -5.250 20.018 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -10.555 -3.856 21.040 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -13.936 -3.055 21.636 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -12.253 -2.618 21.953 1.00 0.00 H new ATOM 343 N ASN A 25 -14.767 -8.263 14.353 1.00 0.00 N ATOM 344 CA ASN A 25 -14.493 -9.010 13.131 1.00 0.00 C ATOM 345 C ASN A 25 -14.527 -8.092 11.913 1.00 0.00 C ATOM 346 O ASN A 25 -13.687 -8.197 11.020 1.00 0.00 O ATOM 347 CB ASN A 25 -15.512 -10.140 12.961 1.00 0.00 C ATOM 348 CG ASN A 25 -15.054 -11.433 13.607 1.00 0.00 C ATOM 349 OD1 ASN A 25 -13.862 -11.640 13.830 1.00 0.00 O ATOM 350 ND2 ASN A 25 -16.004 -12.310 13.912 1.00 0.00 N ATOM 0 H ASN A 25 -15.502 -8.663 14.936 1.00 0.00 H new ATOM 0 HA ASN A 25 -13.494 -9.439 13.212 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -16.464 -9.836 13.397 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -15.688 -10.310 11.899 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -15.757 -13.198 14.350 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -16.980 -12.096 13.709 1.00 0.00 H new ATOM 357 N GLY A 26 -15.505 -7.192 11.883 1.00 0.00 N ATOM 358 CA GLY A 26 -15.630 -6.268 10.771 1.00 0.00 C ATOM 359 C GLY A 26 -14.507 -5.251 10.733 1.00 0.00 C ATOM 360 O GLY A 26 -13.903 -5.021 9.685 1.00 0.00 O ATOM 0 H GLY A 26 -16.213 -7.086 12.609 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -15.640 -6.829 9.836 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -16.585 -5.747 10.841 1.00 0.00 H new ATOM 364 N VAL A 27 -14.226 -4.639 11.879 1.00 0.00 N ATOM 365 CA VAL A 27 -13.169 -3.640 11.973 1.00 0.00 C ATOM 366 C VAL A 27 -11.824 -4.222 11.553 1.00 0.00 C ATOM 367 O VAL A 27 -11.089 -3.618 10.771 1.00 0.00 O ATOM 368 CB VAL A 27 -13.050 -3.080 13.403 1.00 0.00 C ATOM 369 CG1 VAL A 27 -12.067 -1.920 13.443 1.00 0.00 C ATOM 370 CG2 VAL A 27 -14.414 -2.652 13.922 1.00 0.00 C ATOM 0 H VAL A 27 -14.716 -4.818 12.755 1.00 0.00 H new ATOM 0 HA VAL A 27 -13.439 -2.830 11.296 1.00 0.00 H new ATOM 0 HB VAL A 27 -12.670 -3.868 14.053 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -11.996 -1.538 14.461 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -11.086 -2.263 13.115 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -12.413 -1.127 12.781 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -14.311 -2.259 14.933 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -14.824 -1.879 13.272 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -15.085 -3.511 13.933 1.00 0.00 H new ATOM 380 N LYS A 28 -11.506 -5.401 12.079 1.00 0.00 N ATOM 381 CA LYS A 28 -10.250 -6.068 11.758 1.00 0.00 C ATOM 382 C LYS A 28 -10.193 -6.441 10.280 1.00 0.00 C ATOM 383 O LYS A 28 -9.114 -6.526 9.692 1.00 0.00 O ATOM 384 CB LYS A 28 -10.081 -7.323 12.619 1.00 0.00 C ATOM 385 CG LYS A 28 -9.904 -7.026 14.098 1.00 0.00 C ATOM 386 CD LYS A 28 -8.592 -6.310 14.370 1.00 0.00 C ATOM 387 CE LYS A 28 -8.217 -6.375 15.842 1.00 0.00 C ATOM 388 NZ LYS A 28 -7.130 -7.361 16.094 1.00 0.00 N ATOM 0 H LYS A 28 -12.101 -5.914 12.729 1.00 0.00 H new ATOM 0 HA LYS A 28 -9.435 -5.376 11.971 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -10.953 -7.964 12.487 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -9.217 -7.884 12.263 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -10.734 -6.412 14.449 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -9.935 -7.957 14.663 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -7.800 -6.760 13.771 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -8.674 -5.268 14.060 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -7.898 -5.389 16.180 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -9.095 -6.644 16.429 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -6.903 -7.376 17.109 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -7.443 -8.307 15.795 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -6.284 -7.090 15.554 1.00 0.00 H new ATOM 402 N LEU A 29 -11.360 -6.661 9.685 1.00 0.00 N ATOM 403 CA LEU A 29 -11.444 -7.024 8.275 1.00 0.00 C ATOM 404 C LEU A 29 -11.089 -5.836 7.386 1.00 0.00 C ATOM 405 O LEU A 29 -10.300 -5.963 6.449 1.00 0.00 O ATOM 406 CB LEU A 29 -12.850 -7.525 7.939 1.00 0.00 C ATOM 407 CG LEU A 29 -13.119 -9.004 8.217 1.00 0.00 C ATOM 408 CD1 LEU A 29 -14.612 -9.291 8.179 1.00 0.00 C ATOM 409 CD2 LEU A 29 -12.380 -9.878 7.214 1.00 0.00 C ATOM 0 H LEU A 29 -12.262 -6.594 10.157 1.00 0.00 H new ATOM 0 HA LEU A 29 -10.727 -7.823 8.087 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -13.570 -6.933 8.504 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -13.039 -7.334 6.883 1.00 0.00 H new ATOM 0 HG LEU A 29 -12.750 -9.240 9.215 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -14.784 -10.349 8.379 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -15.117 -8.691 8.936 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -15.006 -9.039 7.194 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -12.583 -10.928 7.427 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -12.718 -9.640 6.205 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -11.309 -9.693 7.290 1.00 0.00 H new ATOM 421 N ARG A 30 -11.675 -4.682 7.687 1.00 0.00 N ATOM 422 CA ARG A 30 -11.420 -3.471 6.916 1.00 0.00 C ATOM 423 C ARG A 30 -9.985 -2.991 7.116 1.00 0.00 C ATOM 424 O ARG A 30 -9.479 -2.177 6.345 1.00 0.00 O ATOM 425 CB ARG A 30 -12.400 -2.368 7.319 1.00 0.00 C ATOM 426 CG ARG A 30 -13.850 -2.696 7.003 1.00 0.00 C ATOM 427 CD ARG A 30 -14.592 -1.481 6.470 1.00 0.00 C ATOM 428 NE ARG A 30 -15.612 -1.009 7.403 1.00 0.00 N ATOM 429 CZ ARG A 30 -16.638 -0.245 7.046 1.00 0.00 C ATOM 430 NH1 ARG A 30 -16.781 0.131 5.783 1.00 0.00 N ATOM 431 NH2 ARG A 30 -17.525 0.143 7.954 1.00 0.00 N ATOM 0 H ARG A 30 -12.330 -4.560 8.459 1.00 0.00 H new ATOM 0 HA ARG A 30 -11.562 -3.705 5.861 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -12.303 -2.181 8.388 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -12.125 -1.445 6.808 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -13.891 -3.500 6.268 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -14.346 -3.061 7.902 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -13.880 -0.679 6.275 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -15.060 -1.731 5.518 1.00 0.00 H new ATOM 0 HE ARG A 30 -15.532 -1.281 8.383 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -16.102 -0.166 5.082 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -17.570 0.718 5.512 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -17.419 -0.146 8.927 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -18.313 0.730 7.679 1.00 0.00 H new ATOM 445 N ALA A 31 -9.337 -3.501 8.158 1.00 0.00 N ATOM 446 CA ALA A 31 -7.961 -3.126 8.460 1.00 0.00 C ATOM 447 C ALA A 31 -6.974 -4.104 7.832 1.00 0.00 C ATOM 448 O ALA A 31 -6.059 -3.703 7.115 1.00 0.00 O ATOM 449 CB ALA A 31 -7.751 -3.054 9.965 1.00 0.00 C ATOM 0 H ALA A 31 -9.743 -4.175 8.807 1.00 0.00 H new ATOM 0 HA ALA A 31 -7.778 -2.141 8.031 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -6.719 -2.773 10.175 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -8.424 -2.310 10.391 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -7.959 -4.028 10.408 1.00 0.00 H new ATOM 455 N ASN A 32 -7.168 -5.390 8.107 1.00 0.00 N ATOM 456 CA ASN A 32 -6.293 -6.427 7.570 1.00 0.00 C ATOM 457 C ASN A 32 -6.620 -6.709 6.106 1.00 0.00 C ATOM 458 O ASN A 32 -5.864 -7.387 5.410 1.00 0.00 O ATOM 459 CB ASN A 32 -6.426 -7.711 8.391 1.00 0.00 C ATOM 460 CG ASN A 32 -6.003 -7.521 9.834 1.00 0.00 C ATOM 461 OD1 ASN A 32 -4.873 -7.119 10.114 1.00 0.00 O ATOM 462 ND2 ASN A 32 -6.910 -7.811 10.760 1.00 0.00 N ATOM 0 H ASN A 32 -7.923 -5.739 8.698 1.00 0.00 H new ATOM 0 HA ASN A 32 -5.265 -6.069 7.632 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -7.461 -8.053 8.361 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -5.818 -8.494 7.937 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -6.682 -7.703 11.748 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -7.834 -8.141 10.483 1.00 0.00 H new ATOM 469 N CYS A 33 -7.750 -6.183 5.646 1.00 0.00 N ATOM 470 CA CYS A 33 -8.178 -6.377 4.266 1.00 0.00 C ATOM 471 C CYS A 33 -8.813 -5.106 3.710 1.00 0.00 C ATOM 472 O CYS A 33 -9.985 -5.098 3.332 1.00 0.00 O ATOM 473 CB CYS A 33 -9.170 -7.538 4.176 1.00 0.00 C ATOM 474 SG CYS A 33 -8.692 -9.003 5.149 1.00 0.00 S ATOM 0 H CYS A 33 -8.386 -5.619 6.209 1.00 0.00 H new ATOM 0 HA CYS A 33 -7.298 -6.614 3.668 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -10.147 -7.194 4.514 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -9.279 -7.829 3.131 1.00 0.00 H new ATOM 479 N LYS A 34 -8.031 -4.033 3.661 1.00 0.00 N ATOM 480 CA LYS A 34 -8.515 -2.756 3.150 1.00 0.00 C ATOM 481 C LYS A 34 -8.966 -2.887 1.699 1.00 0.00 C ATOM 482 O LYS A 34 -9.722 -2.056 1.195 1.00 0.00 O ATOM 483 CB LYS A 34 -7.421 -1.692 3.261 1.00 0.00 C ATOM 484 CG LYS A 34 -6.768 -1.632 4.631 1.00 0.00 C ATOM 485 CD LYS A 34 -6.535 -0.197 5.075 1.00 0.00 C ATOM 486 CE LYS A 34 -5.062 0.177 5.002 1.00 0.00 C ATOM 487 NZ LYS A 34 -4.870 1.607 4.634 1.00 0.00 N ATOM 0 H LYS A 34 -7.059 -4.022 3.969 1.00 0.00 H new ATOM 0 HA LYS A 34 -9.371 -2.452 3.752 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -6.655 -1.891 2.511 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -7.849 -0.717 3.029 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -7.400 -2.141 5.359 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -5.818 -2.165 4.606 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -7.115 0.478 4.446 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -6.894 -0.068 6.096 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -4.590 -0.017 5.965 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -4.562 -0.457 4.269 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -3.853 1.822 4.595 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -5.298 1.786 3.703 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -5.325 2.213 5.347 1.00 0.00 H new ATOM 501 N LYS A 35 -8.500 -3.937 1.031 1.00 0.00 N ATOM 502 CA LYS A 35 -8.857 -4.179 -0.362 1.00 0.00 C ATOM 503 C LYS A 35 -10.115 -5.037 -0.459 1.00 0.00 C ATOM 504 O LYS A 35 -11.107 -4.635 -1.067 1.00 0.00 O ATOM 505 CB LYS A 35 -7.701 -4.864 -1.095 1.00 0.00 C ATOM 506 CG LYS A 35 -7.800 -4.770 -2.607 1.00 0.00 C ATOM 507 CD LYS A 35 -7.550 -3.353 -3.096 1.00 0.00 C ATOM 508 CE LYS A 35 -8.669 -2.872 -4.007 1.00 0.00 C ATOM 509 NZ LYS A 35 -8.434 -3.258 -5.425 1.00 0.00 N ATOM 0 H LYS A 35 -7.874 -4.635 1.432 1.00 0.00 H new ATOM 0 HA LYS A 35 -9.057 -3.217 -0.833 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -6.761 -4.417 -0.772 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -7.670 -5.914 -0.806 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -7.076 -5.446 -3.062 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -8.789 -5.098 -2.929 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -7.462 -2.682 -2.241 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -6.601 -3.314 -3.631 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -9.617 -3.290 -3.669 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -8.755 -1.788 -3.935 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -9.218 -2.912 -6.014 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -7.542 -2.838 -5.756 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -8.377 -4.294 -5.498 1.00 0.00 H new ATOM 523 N THR A 36 -10.067 -6.220 0.145 1.00 0.00 N ATOM 524 CA THR A 36 -11.202 -7.134 0.126 1.00 0.00 C ATOM 525 C THR A 36 -12.482 -6.430 0.559 1.00 0.00 C ATOM 526 O THR A 36 -13.577 -6.783 0.119 1.00 0.00 O ATOM 527 CB THR A 36 -10.961 -8.347 1.044 1.00 0.00 C ATOM 528 OG1 THR A 36 -9.729 -8.988 0.696 1.00 0.00 O ATOM 529 CG2 THR A 36 -12.106 -9.344 0.935 1.00 0.00 C ATOM 0 H THR A 36 -9.254 -6.568 0.654 1.00 0.00 H new ATOM 0 HA THR A 36 -11.311 -7.481 -0.901 1.00 0.00 H new ATOM 0 HB THR A 36 -10.907 -7.991 2.073 1.00 0.00 H new ATOM 0 HG1 THR A 36 -8.979 -8.393 0.909 1.00 0.00 H new ATOM 0 HG21 THR A 36 -11.914 -10.192 1.592 1.00 0.00 H new ATOM 0 HG22 THR A 36 -13.038 -8.861 1.229 1.00 0.00 H new ATOM 0 HG23 THR A 36 -12.187 -9.694 -0.094 1.00 0.00 H new ATOM 537 N CYS A 37 -12.339 -5.430 1.422 1.00 0.00 N ATOM 538 CA CYS A 37 -13.485 -4.675 1.915 1.00 0.00 C ATOM 539 C CYS A 37 -13.768 -3.471 1.020 1.00 0.00 C ATOM 540 O CYS A 37 -14.907 -3.018 0.913 1.00 0.00 O ATOM 541 CB CYS A 37 -13.236 -4.209 3.351 1.00 0.00 C ATOM 542 SG CYS A 37 -13.162 -5.562 4.569 1.00 0.00 S ATOM 0 H CYS A 37 -11.440 -5.123 1.795 1.00 0.00 H new ATOM 0 HA CYS A 37 -14.355 -5.331 1.899 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -12.299 -3.653 3.384 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -14.027 -3.517 3.640 1.00 0.00 H new ATOM 547 N GLY A 38 -12.722 -2.958 0.380 1.00 0.00 N ATOM 548 CA GLY A 38 -12.879 -1.812 -0.497 1.00 0.00 C ATOM 549 C GLY A 38 -12.849 -0.497 0.256 1.00 0.00 C ATOM 550 O GLY A 38 -13.895 0.058 0.593 1.00 0.00 O ATOM 0 H GLY A 38 -11.769 -3.315 0.453 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -12.084 -1.818 -1.243 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -13.823 -1.897 -1.036 1.00 0.00 H new ATOM 554 N LEU A 39 -11.647 0.002 0.523 1.00 0.00 N ATOM 555 CA LEU A 39 -11.484 1.261 1.243 1.00 0.00 C ATOM 556 C LEU A 39 -10.530 2.192 0.503 1.00 0.00 C ATOM 557 O LEU A 39 -10.262 3.308 0.951 1.00 0.00 O ATOM 558 CB LEU A 39 -10.963 0.997 2.657 1.00 0.00 C ATOM 559 CG LEU A 39 -11.915 0.256 3.596 1.00 0.00 C ATOM 560 CD1 LEU A 39 -11.137 -0.640 4.547 1.00 0.00 C ATOM 561 CD2 LEU A 39 -12.775 1.242 4.373 1.00 0.00 C ATOM 0 H LEU A 39 -10.771 -0.445 0.252 1.00 0.00 H new ATOM 0 HA LEU A 39 -12.459 1.745 1.305 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -10.040 0.423 2.581 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -10.707 1.953 3.113 1.00 0.00 H new ATOM 0 HG LEU A 39 -12.572 -0.371 2.994 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -11.831 -1.159 5.208 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -10.566 -1.371 3.974 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -10.455 -0.033 5.142 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -13.446 0.696 5.036 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -12.134 1.896 4.964 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -13.361 1.841 3.676 1.00 0.00 H new ATOM 573 N CYS A 40 -10.022 1.729 -0.634 1.00 0.00 N ATOM 574 CA CYS A 40 -9.099 2.520 -1.438 1.00 0.00 C ATOM 575 C CYS A 40 -9.817 3.700 -2.087 1.00 0.00 C ATOM 576 O CYS A 40 -9.712 3.915 -3.295 1.00 0.00 O ATOM 577 CB CYS A 40 -8.452 1.648 -2.516 1.00 0.00 C ATOM 578 SG CYS A 40 -7.827 0.050 -1.903 1.00 0.00 S ATOM 0 H CYS A 40 -10.234 0.809 -1.020 1.00 0.00 H new ATOM 0 HA CYS A 40 -8.322 2.907 -0.779 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -9.181 1.462 -3.304 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -7.627 2.199 -2.968 1.00 0.00 H new TER 583 CYS A 40