USER MOD reduce.3.24.130724 H: found=0, std=0, add=362, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 355 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 25 CYS SG : rot 140:sc= 0.327 USER MOD Set 1.2: A 28 CYS SG : rot -37:sc= -0.66 USER MOD Set 1.3: A 52 CYS SG : rot -146:sc= -0.654 USER MOD Set 1.4: A 55 CYS SG : rot 77:sc= -0.677 USER MOD Set 2.1: A 9 CYS SG : rot 168:sc= -1.51! USER MOD Set 2.2: A 12 CYS SG : rot -40:sc= -0.427 USER MOD Set 2.3: A 33 HIS : no HD1:sc= -2.76! C(o=-5.1!,f=-13!) USER MOD Set 2.4: A 36 CYS SG : rot 142:sc= -0.437 USER MOD Single : A 8 GLN : amide:sc= 0.0438 X(o=0.044,f=-0.032) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 CYS SG : rot 180:sc= 0 USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 177:sc= 1.1 (180deg=1.09) USER MOD Single : A 38 LYS NZ :NH3+ 145:sc= -1.19 (180deg=-3.41!) USER MOD Single : A 40 THR OG1 : rot -160:sc= -1.39 USER MOD Single : A 46 HIS : no HD1:sc= -0.915 K(o=-0.92,f=0.016) USER MOD Single : A 48 LYS NZ :NH3+ -156:sc= -0.049 (180deg=-0.785) USER MOD Single : A 49 GLN : amide:sc= -0.514 K(o=-0.51,f=-4.5!) USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 57 ASN : amide:sc= -0.191 X(o=-0.19,f=0) USER MOD ----------------------------------------------------------------- ATOM 66 N GLN A 8 -3.698 12.931 6.135 1.00 0.00 N ATOM 67 CA GLN A 8 -2.847 12.239 7.095 1.00 0.00 C ATOM 68 C GLN A 8 -3.053 10.730 7.016 1.00 0.00 C ATOM 69 O GLN A 8 -4.176 10.239 7.139 1.00 0.00 O ATOM 70 CB GLN A 8 -3.136 12.732 8.514 1.00 0.00 C ATOM 71 CG GLN A 8 -2.283 13.919 8.931 1.00 0.00 C ATOM 72 CD GLN A 8 -2.244 14.110 10.434 1.00 0.00 C ATOM 73 OE1 GLN A 8 -3.283 14.143 11.095 1.00 0.00 O ATOM 74 NE2 GLN A 8 -1.042 14.236 10.984 1.00 0.00 N ATOM 0 HA GLN A 8 -1.809 12.459 6.847 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -4.188 13.008 8.587 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -2.972 11.913 9.215 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -1.268 13.780 8.560 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -2.672 14.823 8.464 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -0.207 14.203 10.399 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -0.953 14.366 11.992 1.00 0.00 H new ATOM 83 N CYS A 9 -1.963 9.999 6.810 1.00 0.00 N ATOM 84 CA CYS A 9 -2.024 8.545 6.714 1.00 0.00 C ATOM 85 C CYS A 9 -2.650 7.943 7.968 1.00 0.00 C ATOM 86 O CYS A 9 -2.222 8.226 9.086 1.00 0.00 O ATOM 87 CB CYS A 9 -0.622 7.968 6.504 1.00 0.00 C ATOM 88 SG CYS A 9 -0.507 6.172 6.787 1.00 0.00 S ATOM 0 H CYS A 9 -1.026 10.389 6.706 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.648 8.288 5.858 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.300 8.186 5.486 1.00 0.00 H new ATOM 0 HB3 CYS A 9 0.072 8.476 7.174 1.00 0.00 H new ATOM 0 HG CYS A 9 0.633 5.734 6.341 1.00 0.00 H new ATOM 93 N GLY A 10 -3.668 7.109 7.773 1.00 0.00 N ATOM 94 CA GLY A 10 -4.337 6.480 8.896 1.00 0.00 C ATOM 95 C GLY A 10 -3.382 5.701 9.779 1.00 0.00 C ATOM 96 O GLY A 10 -3.525 5.690 11.001 1.00 0.00 O ATOM 0 H GLY A 10 -4.041 6.858 6.857 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -4.836 7.244 9.492 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -5.112 5.809 8.524 1.00 0.00 H new ATOM 100 N ALA A 11 -2.405 5.048 9.158 1.00 0.00 N ATOM 101 CA ALA A 11 -1.422 4.264 9.895 1.00 0.00 C ATOM 102 C ALA A 11 -0.657 5.134 10.887 1.00 0.00 C ATOM 103 O ALA A 11 -0.721 4.918 12.097 1.00 0.00 O ATOM 104 CB ALA A 11 -0.458 3.586 8.933 1.00 0.00 C ATOM 0 H ALA A 11 -2.273 5.047 8.147 1.00 0.00 H new ATOM 0 HA ALA A 11 -1.955 3.498 10.459 1.00 0.00 H new ATOM 0 HB1 ALA A 11 0.270 3.004 9.498 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.013 2.925 8.267 1.00 0.00 H new ATOM 0 HB3 ALA A 11 0.060 4.343 8.344 1.00 0.00 H new ATOM 110 N CYS A 12 0.068 6.119 10.366 1.00 0.00 N ATOM 111 CA CYS A 12 0.846 7.022 11.205 1.00 0.00 C ATOM 112 C CYS A 12 0.284 8.439 11.147 1.00 0.00 C ATOM 113 O CYS A 12 0.064 9.074 12.178 1.00 0.00 O ATOM 114 CB CYS A 12 2.311 7.025 10.765 1.00 0.00 C ATOM 115 SG CYS A 12 2.559 7.444 9.009 1.00 0.00 S ATOM 0 H CYS A 12 0.133 6.312 9.366 1.00 0.00 H new ATOM 0 HA CYS A 12 0.783 6.667 12.234 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.862 7.737 11.379 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.739 6.041 10.957 1.00 0.00 H new ATOM 0 HG CYS A 12 1.637 6.873 8.292 1.00 0.00 H new ATOM 120 N GLY A 13 0.053 8.929 9.933 1.00 0.00 N ATOM 121 CA GLY A 13 -0.482 10.268 9.762 1.00 0.00 C ATOM 122 C GLY A 13 0.579 11.268 9.350 1.00 0.00 C ATOM 123 O GLY A 13 0.655 12.364 9.904 1.00 0.00 O ATOM 0 H GLY A 13 0.227 8.423 9.065 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -1.270 10.248 9.009 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -0.941 10.594 10.695 1.00 0.00 H new ATOM 127 N GLU A 14 1.402 10.890 8.377 1.00 0.00 N ATOM 128 CA GLU A 14 2.466 11.762 7.895 1.00 0.00 C ATOM 129 C GLU A 14 1.905 12.854 6.988 1.00 0.00 C ATOM 130 O GLU A 14 0.706 12.890 6.710 1.00 0.00 O ATOM 131 CB GLU A 14 3.520 10.949 7.140 1.00 0.00 C ATOM 132 CG GLU A 14 4.561 10.312 8.045 1.00 0.00 C ATOM 133 CD GLU A 14 5.675 11.270 8.417 1.00 0.00 C ATOM 134 OE1 GLU A 14 6.653 11.371 7.647 1.00 0.00 O ATOM 135 OE2 GLU A 14 5.569 11.920 9.478 1.00 0.00 O ATOM 0 H GLU A 14 1.352 9.986 7.907 1.00 0.00 H new ATOM 0 HA GLU A 14 2.933 12.235 8.759 1.00 0.00 H new ATOM 0 HB2 GLU A 14 3.022 10.167 6.567 1.00 0.00 H new ATOM 0 HB3 GLU A 14 4.023 11.598 6.423 1.00 0.00 H new ATOM 0 HG2 GLU A 14 4.077 9.954 8.953 1.00 0.00 H new ATOM 0 HG3 GLU A 14 4.987 9.442 7.546 1.00 0.00 H new ATOM 142 N SER A 15 2.781 13.743 6.531 1.00 0.00 N ATOM 143 CA SER A 15 2.374 14.839 5.660 1.00 0.00 C ATOM 144 C SER A 15 2.239 14.364 4.216 1.00 0.00 C ATOM 145 O SER A 15 2.914 13.425 3.794 1.00 0.00 O ATOM 146 CB SER A 15 3.384 15.985 5.740 1.00 0.00 C ATOM 147 OG SER A 15 3.038 17.033 4.852 1.00 0.00 O ATOM 0 H SER A 15 3.777 13.726 6.750 1.00 0.00 H new ATOM 0 HA SER A 15 1.402 15.197 5.999 1.00 0.00 H new ATOM 0 HB2 SER A 15 3.425 16.367 6.760 1.00 0.00 H new ATOM 0 HB3 SER A 15 4.380 15.614 5.499 1.00 0.00 H new ATOM 0 HG SER A 15 3.698 17.754 4.924 1.00 0.00 H new ATOM 153 N TYR A 16 1.362 15.020 3.464 1.00 0.00 N ATOM 154 CA TYR A 16 1.136 14.664 2.068 1.00 0.00 C ATOM 155 C TYR A 16 2.357 14.996 1.217 1.00 0.00 C ATOM 156 O TYR A 16 2.482 16.104 0.695 1.00 0.00 O ATOM 157 CB TYR A 16 -0.092 15.397 1.526 1.00 0.00 C ATOM 158 CG TYR A 16 -0.754 14.692 0.363 1.00 0.00 C ATOM 159 CD1 TYR A 16 -0.067 14.475 -0.825 1.00 0.00 C ATOM 160 CD2 TYR A 16 -2.066 14.243 0.453 1.00 0.00 C ATOM 161 CE1 TYR A 16 -0.668 13.832 -1.890 1.00 0.00 C ATOM 162 CE2 TYR A 16 -2.674 13.598 -0.606 1.00 0.00 C ATOM 163 CZ TYR A 16 -1.971 13.396 -1.776 1.00 0.00 C ATOM 164 OH TYR A 16 -2.573 12.754 -2.834 1.00 0.00 O ATOM 0 H TYR A 16 0.796 15.801 3.797 1.00 0.00 H new ATOM 0 HA TYR A 16 0.962 13.589 2.017 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -0.819 15.515 2.330 1.00 0.00 H new ATOM 0 HB3 TYR A 16 0.202 16.399 1.213 1.00 0.00 H new ATOM 0 HD1 TYR A 16 0.954 14.815 -0.918 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -2.620 14.401 1.367 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -0.120 13.672 -2.807 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -3.694 13.254 -0.519 1.00 0.00 H new ATOM 0 HH TYR A 16 -3.490 12.511 -2.590 1.00 0.00 H new ATOM 174 N ALA A 17 3.256 14.026 1.080 1.00 0.00 N ATOM 175 CA ALA A 17 4.466 14.213 0.290 1.00 0.00 C ATOM 176 C ALA A 17 4.428 13.372 -0.982 1.00 0.00 C ATOM 177 O ALA A 17 4.032 12.207 -0.954 1.00 0.00 O ATOM 178 CB ALA A 17 5.695 13.866 1.117 1.00 0.00 C ATOM 0 H ALA A 17 3.169 13.103 1.506 1.00 0.00 H new ATOM 0 HA ALA A 17 4.521 15.262 -0.001 1.00 0.00 H new ATOM 0 HB1 ALA A 17 6.592 14.010 0.514 1.00 0.00 H new ATOM 0 HB2 ALA A 17 5.739 14.513 1.993 1.00 0.00 H new ATOM 0 HB3 ALA A 17 5.636 12.826 1.437 1.00 0.00 H new ATOM 184 N ALA A 18 4.840 13.970 -2.094 1.00 0.00 N ATOM 185 CA ALA A 18 4.854 13.274 -3.375 1.00 0.00 C ATOM 186 C ALA A 18 6.171 12.536 -3.586 1.00 0.00 C ATOM 187 O ALA A 18 6.818 12.684 -4.623 1.00 0.00 O ATOM 188 CB ALA A 18 4.609 14.256 -4.512 1.00 0.00 C ATOM 0 H ALA A 18 5.169 14.935 -2.134 1.00 0.00 H new ATOM 0 HA ALA A 18 4.052 12.536 -3.367 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.622 13.723 -5.463 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.639 14.734 -4.377 1.00 0.00 H new ATOM 0 HB3 ALA A 18 5.391 15.016 -4.511 1.00 0.00 H new ATOM 194 N ASP A 19 6.564 11.743 -2.596 1.00 0.00 N ATOM 195 CA ASP A 19 7.805 10.981 -2.672 1.00 0.00 C ATOM 196 C ASP A 19 7.580 9.531 -2.257 1.00 0.00 C ATOM 197 O ASP A 19 7.851 8.606 -3.022 1.00 0.00 O ATOM 198 CB ASP A 19 8.876 11.618 -1.785 1.00 0.00 C ATOM 199 CG ASP A 19 10.169 10.828 -1.780 1.00 0.00 C ATOM 200 OD1 ASP A 19 10.211 9.764 -1.129 1.00 0.00 O ATOM 201 OD2 ASP A 19 11.140 11.274 -2.427 1.00 0.00 O ATOM 0 H ASP A 19 6.041 11.611 -1.730 1.00 0.00 H new ATOM 0 HA ASP A 19 8.147 10.995 -3.707 1.00 0.00 H new ATOM 0 HB2 ASP A 19 9.075 12.632 -2.132 1.00 0.00 H new ATOM 0 HB3 ASP A 19 8.499 11.698 -0.766 1.00 0.00 H new ATOM 206 N GLU A 20 7.082 9.340 -1.039 1.00 0.00 N ATOM 207 CA GLU A 20 6.822 8.002 -0.521 1.00 0.00 C ATOM 208 C GLU A 20 5.833 7.256 -1.413 1.00 0.00 C ATOM 209 O GLU A 20 5.177 7.854 -2.266 1.00 0.00 O ATOM 210 CB GLU A 20 6.279 8.080 0.907 1.00 0.00 C ATOM 211 CG GLU A 20 7.351 8.335 1.953 1.00 0.00 C ATOM 212 CD GLU A 20 8.542 7.407 1.807 1.00 0.00 C ATOM 213 OE1 GLU A 20 8.359 6.287 1.283 1.00 0.00 O ATOM 214 OE2 GLU A 20 9.654 7.799 2.215 1.00 0.00 O ATOM 0 H GLU A 20 6.851 10.095 -0.393 1.00 0.00 H new ATOM 0 HA GLU A 20 7.764 7.454 -0.514 1.00 0.00 H new ATOM 0 HB2 GLU A 20 5.535 8.874 0.961 1.00 0.00 H new ATOM 0 HB3 GLU A 20 5.767 7.147 1.143 1.00 0.00 H new ATOM 0 HG2 GLU A 20 7.689 9.368 1.877 1.00 0.00 H new ATOM 0 HG3 GLU A 20 6.920 8.213 2.947 1.00 0.00 H new ATOM 221 N PHE A 21 5.733 5.947 -1.209 1.00 0.00 N ATOM 222 CA PHE A 21 4.826 5.118 -1.995 1.00 0.00 C ATOM 223 C PHE A 21 3.523 4.873 -1.241 1.00 0.00 C ATOM 224 O PHE A 21 3.497 4.157 -0.240 1.00 0.00 O ATOM 225 CB PHE A 21 5.489 3.783 -2.337 1.00 0.00 C ATOM 226 CG PHE A 21 4.511 2.661 -2.536 1.00 0.00 C ATOM 227 CD1 PHE A 21 3.452 2.796 -3.419 1.00 0.00 C ATOM 228 CD2 PHE A 21 4.649 1.471 -1.839 1.00 0.00 C ATOM 229 CE1 PHE A 21 2.549 1.766 -3.605 1.00 0.00 C ATOM 230 CE2 PHE A 21 3.751 0.437 -2.021 1.00 0.00 C ATOM 231 CZ PHE A 21 2.698 0.585 -2.904 1.00 0.00 C ATOM 0 H PHE A 21 6.269 5.437 -0.506 1.00 0.00 H new ATOM 0 HA PHE A 21 4.597 5.649 -2.919 1.00 0.00 H new ATOM 0 HB2 PHE A 21 6.082 3.903 -3.244 1.00 0.00 H new ATOM 0 HB3 PHE A 21 6.180 3.514 -1.538 1.00 0.00 H new ATOM 0 HD1 PHE A 21 3.330 3.718 -3.969 1.00 0.00 H new ATOM 0 HD2 PHE A 21 5.468 1.351 -1.145 1.00 0.00 H new ATOM 0 HE1 PHE A 21 1.728 1.884 -4.297 1.00 0.00 H new ATOM 0 HE2 PHE A 21 3.872 -0.486 -1.474 1.00 0.00 H new ATOM 0 HZ PHE A 21 1.993 -0.221 -3.046 1.00 0.00 H new ATOM 241 N TRP A 22 2.443 5.472 -1.728 1.00 0.00 N ATOM 242 CA TRP A 22 1.135 5.320 -1.101 1.00 0.00 C ATOM 243 C TRP A 22 0.342 4.197 -1.760 1.00 0.00 C ATOM 244 O TRP A 22 0.549 3.885 -2.933 1.00 0.00 O ATOM 245 CB TRP A 22 0.351 6.631 -1.183 1.00 0.00 C ATOM 246 CG TRP A 22 1.109 7.811 -0.654 1.00 0.00 C ATOM 247 CD1 TRP A 22 2.297 8.297 -1.119 1.00 0.00 C ATOM 248 CD2 TRP A 22 0.730 8.650 0.442 1.00 0.00 C ATOM 249 NE1 TRP A 22 2.680 9.389 -0.378 1.00 0.00 N ATOM 250 CE2 TRP A 22 1.736 9.627 0.585 1.00 0.00 C ATOM 251 CE3 TRP A 22 -0.360 8.674 1.315 1.00 0.00 C ATOM 252 CZ2 TRP A 22 1.681 10.613 1.567 1.00 0.00 C ATOM 253 CZ3 TRP A 22 -0.413 9.653 2.289 1.00 0.00 C ATOM 254 CH2 TRP A 22 0.602 10.612 2.408 1.00 0.00 C ATOM 0 H TRP A 22 2.447 6.068 -2.556 1.00 0.00 H new ATOM 0 HA TRP A 22 1.290 5.063 -0.053 1.00 0.00 H new ATOM 0 HB2 TRP A 22 0.079 6.819 -2.222 1.00 0.00 H new ATOM 0 HB3 TRP A 22 -0.579 6.525 -0.624 1.00 0.00 H new ATOM 0 HD1 TRP A 22 2.854 7.884 -1.947 1.00 0.00 H new ATOM 0 HE1 TRP A 22 3.530 9.934 -0.522 1.00 0.00 H new ATOM 0 HE3 TRP A 22 -1.148 7.940 1.230 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 2.463 11.352 1.661 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 -1.251 9.679 2.970 1.00 0.00 H new ATOM 0 HH2 TRP A 22 0.531 11.365 3.179 1.00 0.00 H new ATOM 265 N ILE A 23 -0.565 3.593 -1.000 1.00 0.00 N ATOM 266 CA ILE A 23 -1.389 2.506 -1.512 1.00 0.00 C ATOM 267 C ILE A 23 -2.806 2.983 -1.810 1.00 0.00 C ATOM 268 O ILE A 23 -3.255 3.999 -1.277 1.00 0.00 O ATOM 269 CB ILE A 23 -1.454 1.332 -0.517 1.00 0.00 C ATOM 270 CG1 ILE A 23 -2.523 1.594 0.546 1.00 0.00 C ATOM 271 CG2 ILE A 23 -0.096 1.113 0.133 1.00 0.00 C ATOM 272 CD1 ILE A 23 -3.908 1.149 0.132 1.00 0.00 C ATOM 0 H ILE A 23 -0.748 3.838 -0.027 1.00 0.00 H new ATOM 0 HA ILE A 23 -0.921 2.164 -2.435 1.00 0.00 H new ATOM 0 HB ILE A 23 -1.725 0.428 -1.062 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -2.244 1.079 1.465 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -2.545 2.660 0.773 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -0.158 0.280 0.833 1.00 0.00 H new ATOM 0 HG22 ILE A 23 0.643 0.886 -0.636 1.00 0.00 H new ATOM 0 HG23 ILE A 23 0.201 2.015 0.667 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -4.614 1.365 0.933 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -4.207 1.683 -0.770 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -3.902 0.077 -0.066 1.00 0.00 H new ATOM 284 N CYS A 24 -3.506 2.244 -2.664 1.00 0.00 N ATOM 285 CA CYS A 24 -4.874 2.591 -3.033 1.00 0.00 C ATOM 286 C CYS A 24 -5.846 1.495 -2.609 1.00 0.00 C ATOM 287 O CYS A 24 -5.687 0.332 -2.979 1.00 0.00 O ATOM 288 CB CYS A 24 -4.974 2.823 -4.541 1.00 0.00 C ATOM 289 SG CYS A 24 -4.440 4.467 -5.072 1.00 0.00 S ATOM 0 H CYS A 24 -3.149 1.401 -3.114 1.00 0.00 H new ATOM 0 HA CYS A 24 -5.143 3.510 -2.513 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -4.371 2.074 -5.054 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -6.007 2.670 -4.854 1.00 0.00 H new ATOM 0 HG CYS A 24 -4.559 4.566 -6.363 1.00 0.00 H new ATOM 295 N CYS A 25 -6.853 1.874 -1.829 1.00 0.00 N ATOM 296 CA CYS A 25 -7.851 0.924 -1.352 1.00 0.00 C ATOM 297 C CYS A 25 -9.083 0.931 -2.253 1.00 0.00 C ATOM 298 O CYS A 25 -9.308 1.877 -3.007 1.00 0.00 O ATOM 299 CB CYS A 25 -8.255 1.256 0.086 1.00 0.00 C ATOM 300 SG CYS A 25 -9.551 0.170 0.764 1.00 0.00 S ATOM 0 H CYS A 25 -6.999 2.833 -1.514 1.00 0.00 H new ATOM 0 HA CYS A 25 -7.410 -0.072 -1.378 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -7.373 1.193 0.724 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -8.604 2.288 0.125 1.00 0.00 H new ATOM 0 HG CYS A 25 -9.278 -0.109 2.004 1.00 0.00 H new ATOM 305 N ASP A 26 -9.877 -0.131 -2.167 1.00 0.00 N ATOM 306 CA ASP A 26 -11.086 -0.248 -2.973 1.00 0.00 C ATOM 307 C ASP A 26 -12.331 -0.015 -2.122 1.00 0.00 C ATOM 308 O ASP A 26 -13.284 0.631 -2.561 1.00 0.00 O ATOM 309 CB ASP A 26 -11.155 -1.626 -3.632 1.00 0.00 C ATOM 310 CG ASP A 26 -12.057 -1.642 -4.850 1.00 0.00 C ATOM 311 OD1 ASP A 26 -11.653 -1.092 -5.896 1.00 0.00 O ATOM 312 OD2 ASP A 26 -13.168 -2.205 -4.758 1.00 0.00 O ATOM 0 H ASP A 26 -9.705 -0.923 -1.547 1.00 0.00 H new ATOM 0 HA ASP A 26 -11.050 0.516 -3.750 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -10.152 -1.937 -3.923 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -11.517 -2.355 -2.906 1.00 0.00 H new ATOM 317 N LEU A 27 -12.316 -0.545 -0.904 1.00 0.00 N ATOM 318 CA LEU A 27 -13.444 -0.396 0.009 1.00 0.00 C ATOM 319 C LEU A 27 -13.628 1.063 0.413 1.00 0.00 C ATOM 320 O LEU A 27 -14.585 1.718 -0.003 1.00 0.00 O ATOM 321 CB LEU A 27 -13.235 -1.260 1.254 1.00 0.00 C ATOM 322 CG LEU A 27 -13.466 -2.761 1.076 1.00 0.00 C ATOM 323 CD1 LEU A 27 -12.194 -3.444 0.600 1.00 0.00 C ATOM 324 CD2 LEU A 27 -13.953 -3.383 2.377 1.00 0.00 C ATOM 0 H LEU A 27 -11.535 -1.082 -0.526 1.00 0.00 H new ATOM 0 HA LEU A 27 -14.345 -0.727 -0.508 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -12.216 -1.109 1.609 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -13.902 -0.900 2.037 1.00 0.00 H new ATOM 0 HG LEU A 27 -14.236 -2.904 0.318 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -12.378 -4.512 0.479 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -11.888 -3.018 -0.355 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -11.403 -3.293 1.335 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -14.112 -4.452 2.232 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -13.206 -3.230 3.156 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -14.890 -2.914 2.676 1.00 0.00 H new ATOM 336 N CYS A 28 -12.705 1.568 1.224 1.00 0.00 N ATOM 337 CA CYS A 28 -12.764 2.950 1.684 1.00 0.00 C ATOM 338 C CYS A 28 -11.994 3.870 0.740 1.00 0.00 C ATOM 339 O CYS A 28 -12.280 5.064 0.652 1.00 0.00 O ATOM 340 CB CYS A 28 -12.195 3.064 3.100 1.00 0.00 C ATOM 341 SG CYS A 28 -10.395 2.802 3.202 1.00 0.00 S ATOM 0 H CYS A 28 -11.906 1.040 1.577 1.00 0.00 H new ATOM 0 HA CYS A 28 -13.809 3.259 1.694 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -12.431 4.052 3.496 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -12.694 2.337 3.740 1.00 0.00 H new ATOM 0 HG CYS A 28 -10.043 1.877 2.359 1.00 0.00 H new ATOM 346 N GLU A 29 -11.018 3.305 0.037 1.00 0.00 N ATOM 347 CA GLU A 29 -10.207 4.075 -0.899 1.00 0.00 C ATOM 348 C GLU A 29 -9.538 5.254 -0.198 1.00 0.00 C ATOM 349 O GLU A 29 -9.574 6.382 -0.688 1.00 0.00 O ATOM 350 CB GLU A 29 -11.069 4.579 -2.059 1.00 0.00 C ATOM 351 CG GLU A 29 -11.529 3.478 -2.999 1.00 0.00 C ATOM 352 CD GLU A 29 -12.867 3.783 -3.643 1.00 0.00 C ATOM 353 OE1 GLU A 29 -12.897 4.585 -4.599 1.00 0.00 O ATOM 354 OE2 GLU A 29 -13.885 3.217 -3.191 1.00 0.00 O ATOM 0 H GLU A 29 -10.770 2.318 0.098 1.00 0.00 H new ATOM 0 HA GLU A 29 -9.429 3.420 -1.291 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -11.944 5.089 -1.656 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -10.503 5.317 -2.627 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -10.780 3.333 -3.777 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -11.601 2.541 -2.447 1.00 0.00 H new ATOM 361 N MET A 30 -8.928 4.982 0.951 1.00 0.00 N ATOM 362 CA MET A 30 -8.251 6.020 1.720 1.00 0.00 C ATOM 363 C MET A 30 -6.796 6.159 1.281 1.00 0.00 C ATOM 364 O MET A 30 -6.359 5.504 0.335 1.00 0.00 O ATOM 365 CB MET A 30 -8.316 5.702 3.215 1.00 0.00 C ATOM 366 CG MET A 30 -8.378 6.939 4.097 1.00 0.00 C ATOM 367 SD MET A 30 -9.301 6.661 5.620 1.00 0.00 S ATOM 368 CE MET A 30 -9.001 8.200 6.484 1.00 0.00 C ATOM 0 H MET A 30 -8.889 4.053 1.370 1.00 0.00 H new ATOM 0 HA MET A 30 -8.761 6.965 1.535 1.00 0.00 H new ATOM 0 HB2 MET A 30 -9.192 5.083 3.409 1.00 0.00 H new ATOM 0 HB3 MET A 30 -7.442 5.112 3.491 1.00 0.00 H new ATOM 0 HG2 MET A 30 -7.365 7.256 4.344 1.00 0.00 H new ATOM 0 HG3 MET A 30 -8.840 7.754 3.540 1.00 0.00 H new ATOM 0 HE1 MET A 30 -9.509 8.181 7.448 1.00 0.00 H new ATOM 0 HE2 MET A 30 -7.930 8.326 6.641 1.00 0.00 H new ATOM 0 HE3 MET A 30 -9.381 9.031 5.890 1.00 0.00 H new ATOM 378 N TRP A 31 -6.053 7.014 1.974 1.00 0.00 N ATOM 379 CA TRP A 31 -4.648 7.238 1.655 1.00 0.00 C ATOM 380 C TRP A 31 -3.743 6.621 2.716 1.00 0.00 C ATOM 381 O TRP A 31 -3.843 6.950 3.898 1.00 0.00 O ATOM 382 CB TRP A 31 -4.364 8.736 1.534 1.00 0.00 C ATOM 383 CG TRP A 31 -5.281 9.584 2.362 1.00 0.00 C ATOM 384 CD1 TRP A 31 -5.542 9.447 3.695 1.00 0.00 C ATOM 385 CD2 TRP A 31 -6.061 10.696 1.910 1.00 0.00 C ATOM 386 NE1 TRP A 31 -6.437 10.409 4.100 1.00 0.00 N ATOM 387 CE2 TRP A 31 -6.770 11.188 3.024 1.00 0.00 C ATOM 388 CE3 TRP A 31 -6.227 11.327 0.674 1.00 0.00 C ATOM 389 CZ2 TRP A 31 -7.631 12.278 2.936 1.00 0.00 C ATOM 390 CZ3 TRP A 31 -7.083 12.409 0.588 1.00 0.00 C ATOM 391 CH2 TRP A 31 -7.775 12.876 1.713 1.00 0.00 C ATOM 0 H TRP A 31 -6.400 7.563 2.760 1.00 0.00 H new ATOM 0 HA TRP A 31 -4.437 6.757 0.700 1.00 0.00 H new ATOM 0 HB2 TRP A 31 -3.334 8.928 1.834 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -4.452 9.032 0.489 1.00 0.00 H new ATOM 0 HD1 TRP A 31 -5.109 8.694 4.337 1.00 0.00 H new ATOM 0 HE1 TRP A 31 -6.795 10.524 5.048 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -5.696 10.976 -0.198 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -8.166 12.639 3.802 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -7.221 12.903 -0.363 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -8.435 13.725 1.613 1.00 0.00 H new ATOM 402 N PHE A 32 -2.861 5.724 2.286 1.00 0.00 N ATOM 403 CA PHE A 32 -1.939 5.060 3.201 1.00 0.00 C ATOM 404 C PHE A 32 -0.564 4.895 2.561 1.00 0.00 C ATOM 405 O PHE A 32 -0.345 5.301 1.419 1.00 0.00 O ATOM 406 CB PHE A 32 -2.491 3.694 3.611 1.00 0.00 C ATOM 407 CG PHE A 32 -3.885 3.752 4.167 1.00 0.00 C ATOM 408 CD1 PHE A 32 -4.155 4.465 5.323 1.00 0.00 C ATOM 409 CD2 PHE A 32 -4.926 3.093 3.532 1.00 0.00 C ATOM 410 CE1 PHE A 32 -5.437 4.521 5.837 1.00 0.00 C ATOM 411 CE2 PHE A 32 -6.210 3.146 4.041 1.00 0.00 C ATOM 412 CZ PHE A 32 -6.465 3.860 5.195 1.00 0.00 C ATOM 0 H PHE A 32 -2.765 5.440 1.311 1.00 0.00 H new ATOM 0 HA PHE A 32 -1.834 5.683 4.089 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -2.481 3.032 2.745 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -1.829 3.253 4.356 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -3.354 4.984 5.829 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -4.732 2.532 2.630 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -5.634 5.081 6.739 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -7.013 2.629 3.537 1.00 0.00 H new ATOM 0 HZ PHE A 32 -7.467 3.901 5.595 1.00 0.00 H new ATOM 422 N HIS A 33 0.361 4.297 3.306 1.00 0.00 N ATOM 423 CA HIS A 33 1.716 4.078 2.813 1.00 0.00 C ATOM 424 C HIS A 33 2.010 2.587 2.678 1.00 0.00 C ATOM 425 O HIS A 33 1.704 1.800 3.573 1.00 0.00 O ATOM 426 CB HIS A 33 2.734 4.728 3.750 1.00 0.00 C ATOM 427 CG HIS A 33 2.422 6.156 4.076 1.00 0.00 C ATOM 428 ND1 HIS A 33 2.321 6.628 5.368 1.00 0.00 N ATOM 429 CD2 HIS A 33 2.189 7.218 3.270 1.00 0.00 C ATOM 430 CE1 HIS A 33 2.038 7.918 5.342 1.00 0.00 C ATOM 431 NE2 HIS A 33 1.953 8.301 4.080 1.00 0.00 N ATOM 0 H HIS A 33 0.197 3.956 4.253 1.00 0.00 H new ATOM 0 HA HIS A 33 1.796 4.537 1.828 1.00 0.00 H new ATOM 0 HB2 HIS A 33 2.781 4.155 4.676 1.00 0.00 H new ATOM 0 HB3 HIS A 33 3.722 4.676 3.292 1.00 0.00 H new ATOM 0 HD2 HIS A 33 2.189 7.214 2.190 1.00 0.00 H new ATOM 0 HE1 HIS A 33 1.900 8.552 6.205 1.00 0.00 H new ATOM 0 HE2 HIS A 33 1.746 9.247 3.760 1.00 0.00 H new ATOM 439 N GLY A 34 2.606 2.206 1.552 1.00 0.00 N ATOM 440 CA GLY A 34 2.930 0.810 1.320 1.00 0.00 C ATOM 441 C GLY A 34 3.432 0.116 2.571 1.00 0.00 C ATOM 442 O GLY A 34 2.806 -0.824 3.062 1.00 0.00 O ATOM 0 H GLY A 34 2.870 2.839 0.797 1.00 0.00 H new ATOM 0 HA2 GLY A 34 2.045 0.291 0.951 1.00 0.00 H new ATOM 0 HA3 GLY A 34 3.689 0.741 0.540 1.00 0.00 H new ATOM 446 N LYS A 35 4.565 0.579 3.088 1.00 0.00 N ATOM 447 CA LYS A 35 5.152 -0.003 4.289 1.00 0.00 C ATOM 448 C LYS A 35 4.151 0.001 5.440 1.00 0.00 C ATOM 449 O LYS A 35 4.145 -0.905 6.275 1.00 0.00 O ATOM 450 CB LYS A 35 6.411 0.767 4.691 1.00 0.00 C ATOM 451 CG LYS A 35 6.124 2.033 5.480 1.00 0.00 C ATOM 452 CD LYS A 35 5.762 3.191 4.564 1.00 0.00 C ATOM 453 CE LYS A 35 6.998 3.799 3.920 1.00 0.00 C ATOM 454 NZ LYS A 35 6.646 4.723 2.806 1.00 0.00 N ATOM 0 H LYS A 35 5.095 1.356 2.694 1.00 0.00 H new ATOM 0 HA LYS A 35 5.421 -1.036 4.068 1.00 0.00 H new ATOM 0 HB2 LYS A 35 7.051 0.115 5.286 1.00 0.00 H new ATOM 0 HB3 LYS A 35 6.970 1.028 3.792 1.00 0.00 H new ATOM 0 HG2 LYS A 35 5.307 1.851 6.178 1.00 0.00 H new ATOM 0 HG3 LYS A 35 6.998 2.298 6.075 1.00 0.00 H new ATOM 0 HD2 LYS A 35 5.080 2.843 3.788 1.00 0.00 H new ATOM 0 HD3 LYS A 35 5.234 3.956 5.134 1.00 0.00 H new ATOM 0 HE2 LYS A 35 7.571 4.340 4.673 1.00 0.00 H new ATOM 0 HE3 LYS A 35 7.640 3.003 3.542 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 7.512 5.155 2.427 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 6.166 4.191 2.052 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 6.013 5.469 3.160 1.00 0.00 H new ATOM 468 N CYS A 36 3.305 1.024 5.479 1.00 0.00 N ATOM 469 CA CYS A 36 2.299 1.146 6.527 1.00 0.00 C ATOM 470 C CYS A 36 1.209 0.091 6.361 1.00 0.00 C ATOM 471 O CYS A 36 0.683 -0.434 7.342 1.00 0.00 O ATOM 472 CB CYS A 36 1.677 2.544 6.506 1.00 0.00 C ATOM 473 SG CYS A 36 2.696 3.823 7.309 1.00 0.00 S ATOM 0 H CYS A 36 3.296 1.782 4.796 1.00 0.00 H new ATOM 0 HA CYS A 36 2.790 0.988 7.487 1.00 0.00 H new ATOM 0 HB2 CYS A 36 1.497 2.835 5.471 1.00 0.00 H new ATOM 0 HB3 CYS A 36 0.706 2.505 6.999 1.00 0.00 H new ATOM 0 HG CYS A 36 2.615 4.930 6.633 1.00 0.00 H new ATOM 478 N VAL A 37 0.876 -0.216 5.111 1.00 0.00 N ATOM 479 CA VAL A 37 -0.149 -1.209 4.815 1.00 0.00 C ATOM 480 C VAL A 37 0.462 -2.596 4.646 1.00 0.00 C ATOM 481 O VAL A 37 -0.180 -3.510 4.128 1.00 0.00 O ATOM 482 CB VAL A 37 -0.931 -0.846 3.538 1.00 0.00 C ATOM 483 CG1 VAL A 37 -1.546 0.539 3.664 1.00 0.00 C ATOM 484 CG2 VAL A 37 -0.025 -0.927 2.318 1.00 0.00 C ATOM 0 H VAL A 37 1.302 0.209 4.287 1.00 0.00 H new ATOM 0 HA VAL A 37 -0.835 -1.218 5.662 1.00 0.00 H new ATOM 0 HB VAL A 37 -1.739 -1.566 3.411 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -2.094 0.778 2.753 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -2.229 0.558 4.514 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -0.757 1.275 3.816 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -0.593 -0.668 1.425 1.00 0.00 H new ATOM 0 HG22 VAL A 37 0.805 -0.231 2.435 1.00 0.00 H new ATOM 0 HG23 VAL A 37 0.363 -1.941 2.219 1.00 0.00 H new ATOM 494 N LYS A 38 1.706 -2.746 5.088 1.00 0.00 N ATOM 495 CA LYS A 38 2.405 -4.021 4.988 1.00 0.00 C ATOM 496 C LYS A 38 2.597 -4.424 3.530 1.00 0.00 C ATOM 497 O LYS A 38 2.354 -5.572 3.156 1.00 0.00 O ATOM 498 CB LYS A 38 1.628 -5.111 5.731 1.00 0.00 C ATOM 499 CG LYS A 38 2.009 -5.238 7.196 1.00 0.00 C ATOM 500 CD LYS A 38 1.778 -6.649 7.711 1.00 0.00 C ATOM 501 CE LYS A 38 0.300 -6.925 7.936 1.00 0.00 C ATOM 502 NZ LYS A 38 -0.455 -6.984 6.654 1.00 0.00 N ATOM 0 H LYS A 38 2.251 -1.999 5.519 1.00 0.00 H new ATOM 0 HA LYS A 38 3.387 -3.905 5.447 1.00 0.00 H new ATOM 0 HB2 LYS A 38 0.561 -4.899 5.659 1.00 0.00 H new ATOM 0 HB3 LYS A 38 1.797 -6.067 5.236 1.00 0.00 H new ATOM 0 HG2 LYS A 38 3.058 -4.970 7.325 1.00 0.00 H new ATOM 0 HG3 LYS A 38 1.424 -4.533 7.788 1.00 0.00 H new ATOM 0 HD2 LYS A 38 2.179 -7.368 6.997 1.00 0.00 H new ATOM 0 HD3 LYS A 38 2.322 -6.790 8.645 1.00 0.00 H new ATOM 0 HE2 LYS A 38 0.184 -7.868 8.469 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -0.122 -6.146 8.571 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -1.211 -7.695 6.728 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -0.874 -6.053 6.455 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 0.191 -7.245 5.882 1.00 0.00 H new ATOM 516 N ILE A 39 3.037 -3.474 2.711 1.00 0.00 N ATOM 517 CA ILE A 39 3.265 -3.732 1.295 1.00 0.00 C ATOM 518 C ILE A 39 4.532 -3.038 0.807 1.00 0.00 C ATOM 519 O ILE A 39 4.854 -1.931 1.240 1.00 0.00 O ATOM 520 CB ILE A 39 2.074 -3.263 0.439 1.00 0.00 C ATOM 521 CG1 ILE A 39 0.879 -4.198 0.632 1.00 0.00 C ATOM 522 CG2 ILE A 39 2.470 -3.197 -1.029 1.00 0.00 C ATOM 523 CD1 ILE A 39 -0.405 -3.671 0.030 1.00 0.00 C ATOM 0 H ILE A 39 3.243 -2.519 3.004 1.00 0.00 H new ATOM 0 HA ILE A 39 3.379 -4.810 1.185 1.00 0.00 H new ATOM 0 HB ILE A 39 1.785 -2.263 0.763 1.00 0.00 H new ATOM 0 HG12 ILE A 39 1.109 -5.165 0.186 1.00 0.00 H new ATOM 0 HG13 ILE A 39 0.728 -4.366 1.698 1.00 0.00 H new ATOM 0 HG21 ILE A 39 1.618 -2.864 -1.621 1.00 0.00 H new ATOM 0 HG22 ILE A 39 3.294 -2.494 -1.152 1.00 0.00 H new ATOM 0 HG23 ILE A 39 2.782 -4.185 -1.366 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -1.209 -4.386 0.205 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -0.660 -2.718 0.493 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -0.273 -3.529 -1.043 1.00 0.00 H new ATOM 535 N THR A 40 5.248 -3.695 -0.101 1.00 0.00 N ATOM 536 CA THR A 40 6.480 -3.142 -0.649 1.00 0.00 C ATOM 537 C THR A 40 6.196 -2.269 -1.867 1.00 0.00 C ATOM 538 O THR A 40 5.205 -2.451 -2.574 1.00 0.00 O ATOM 539 CB THR A 40 7.466 -4.255 -1.049 1.00 0.00 C ATOM 540 OG1 THR A 40 6.825 -5.187 -1.926 1.00 0.00 O ATOM 541 CG2 THR A 40 7.986 -4.984 0.181 1.00 0.00 C ATOM 0 H THR A 40 4.995 -4.611 -0.472 1.00 0.00 H new ATOM 0 HA THR A 40 6.930 -2.533 0.135 1.00 0.00 H new ATOM 0 HB THR A 40 8.309 -3.795 -1.564 1.00 0.00 H new ATOM 0 HG1 THR A 40 7.321 -6.032 -1.924 1.00 0.00 H new ATOM 0 HG21 THR A 40 8.681 -5.766 -0.126 1.00 0.00 H new ATOM 0 HG22 THR A 40 8.500 -4.277 0.833 1.00 0.00 H new ATOM 0 HG23 THR A 40 7.150 -5.432 0.719 1.00 0.00 H new ATOM 549 N PRO A 41 7.085 -1.297 -2.119 1.00 0.00 N ATOM 550 CA PRO A 41 6.952 -0.378 -3.253 1.00 0.00 C ATOM 551 C PRO A 41 7.182 -1.071 -4.592 1.00 0.00 C ATOM 552 O PRO A 41 6.821 -0.544 -5.644 1.00 0.00 O ATOM 553 CB PRO A 41 8.045 0.663 -2.996 1.00 0.00 C ATOM 554 CG PRO A 41 9.059 -0.049 -2.168 1.00 0.00 C ATOM 555 CD PRO A 41 8.290 -1.022 -1.318 1.00 0.00 C ATOM 0 HA PRO A 41 5.949 0.044 -3.320 1.00 0.00 H new ATOM 0 HB2 PRO A 41 8.478 1.022 -3.930 1.00 0.00 H new ATOM 0 HB3 PRO A 41 7.648 1.533 -2.474 1.00 0.00 H new ATOM 0 HG2 PRO A 41 9.782 -0.567 -2.797 1.00 0.00 H new ATOM 0 HG3 PRO A 41 9.619 0.652 -1.549 1.00 0.00 H new ATOM 0 HD2 PRO A 41 8.863 -1.930 -1.129 1.00 0.00 H new ATOM 0 HD3 PRO A 41 8.038 -0.596 -0.347 1.00 0.00 H new ATOM 563 N ALA A 42 7.783 -2.255 -4.545 1.00 0.00 N ATOM 564 CA ALA A 42 8.058 -3.021 -5.754 1.00 0.00 C ATOM 565 C ALA A 42 6.935 -4.012 -6.043 1.00 0.00 C ATOM 566 O ALA A 42 6.585 -4.247 -7.200 1.00 0.00 O ATOM 567 CB ALA A 42 9.387 -3.750 -5.626 1.00 0.00 C ATOM 0 H ALA A 42 8.089 -2.705 -3.682 1.00 0.00 H new ATOM 0 HA ALA A 42 8.117 -2.324 -6.590 1.00 0.00 H new ATOM 0 HB1 ALA A 42 9.580 -4.318 -6.536 1.00 0.00 H new ATOM 0 HB2 ALA A 42 10.187 -3.025 -5.475 1.00 0.00 H new ATOM 0 HB3 ALA A 42 9.348 -4.430 -4.775 1.00 0.00 H new ATOM 573 N ARG A 43 6.375 -4.590 -4.986 1.00 0.00 N ATOM 574 CA ARG A 43 5.293 -5.557 -5.127 1.00 0.00 C ATOM 575 C ARG A 43 4.023 -4.881 -5.635 1.00 0.00 C ATOM 576 O ARG A 43 3.286 -5.448 -6.440 1.00 0.00 O ATOM 577 CB ARG A 43 5.018 -6.245 -3.788 1.00 0.00 C ATOM 578 CG ARG A 43 3.950 -7.324 -3.867 1.00 0.00 C ATOM 579 CD ARG A 43 3.744 -8.002 -2.522 1.00 0.00 C ATOM 580 NE ARG A 43 4.822 -8.938 -2.209 1.00 0.00 N ATOM 581 CZ ARG A 43 5.073 -9.386 -0.985 1.00 0.00 C ATOM 582 NH1 ARG A 43 4.328 -8.988 0.037 1.00 0.00 N ATOM 583 NH2 ARG A 43 6.072 -10.236 -0.780 1.00 0.00 N ATOM 0 H ARG A 43 6.653 -4.406 -4.022 1.00 0.00 H new ATOM 0 HA ARG A 43 5.601 -6.307 -5.856 1.00 0.00 H new ATOM 0 HB2 ARG A 43 5.943 -6.688 -3.419 1.00 0.00 H new ATOM 0 HB3 ARG A 43 4.711 -5.494 -3.059 1.00 0.00 H new ATOM 0 HG2 ARG A 43 3.011 -6.884 -4.202 1.00 0.00 H new ATOM 0 HG3 ARG A 43 4.237 -8.068 -4.611 1.00 0.00 H new ATOM 0 HD2 ARG A 43 3.683 -7.245 -1.740 1.00 0.00 H new ATOM 0 HD3 ARG A 43 2.792 -8.533 -2.526 1.00 0.00 H new ATOM 0 HE ARG A 43 5.414 -9.265 -2.973 1.00 0.00 H new ATOM 0 HH11 ARG A 43 3.559 -8.336 -0.116 1.00 0.00 H new ATOM 0 HH12 ARG A 43 4.524 -9.334 0.976 1.00 0.00 H new ATOM 0 HH21 ARG A 43 6.647 -10.545 -1.563 1.00 0.00 H new ATOM 0 HH22 ARG A 43 6.264 -10.580 0.161 1.00 0.00 H new ATOM 597 N ALA A 44 3.774 -3.666 -5.157 1.00 0.00 N ATOM 598 CA ALA A 44 2.594 -2.912 -5.564 1.00 0.00 C ATOM 599 C ALA A 44 2.284 -3.133 -7.041 1.00 0.00 C ATOM 600 O ALA A 44 1.121 -3.229 -7.432 1.00 0.00 O ATOM 601 CB ALA A 44 2.790 -1.431 -5.280 1.00 0.00 C ATOM 0 H ALA A 44 4.373 -3.183 -4.488 1.00 0.00 H new ATOM 0 HA ALA A 44 1.745 -3.272 -4.983 1.00 0.00 H new ATOM 0 HB1 ALA A 44 1.901 -0.881 -5.589 1.00 0.00 H new ATOM 0 HB2 ALA A 44 2.955 -1.284 -4.213 1.00 0.00 H new ATOM 0 HB3 ALA A 44 3.654 -1.065 -5.835 1.00 0.00 H new ATOM 607 N GLU A 45 3.331 -3.211 -7.856 1.00 0.00 N ATOM 608 CA GLU A 45 3.169 -3.419 -9.290 1.00 0.00 C ATOM 609 C GLU A 45 2.242 -4.599 -9.567 1.00 0.00 C ATOM 610 O GLU A 45 1.335 -4.510 -10.394 1.00 0.00 O ATOM 611 CB GLU A 45 4.528 -3.657 -9.950 1.00 0.00 C ATOM 612 CG GLU A 45 5.559 -2.590 -9.624 1.00 0.00 C ATOM 613 CD GLU A 45 6.906 -2.864 -10.265 1.00 0.00 C ATOM 614 OE1 GLU A 45 7.312 -4.044 -10.307 1.00 0.00 O ATOM 615 OE2 GLU A 45 7.553 -1.900 -10.723 1.00 0.00 O ATOM 0 H GLU A 45 4.300 -3.133 -7.548 1.00 0.00 H new ATOM 0 HA GLU A 45 2.721 -2.520 -9.713 1.00 0.00 H new ATOM 0 HB2 GLU A 45 4.910 -4.628 -9.635 1.00 0.00 H new ATOM 0 HB3 GLU A 45 4.394 -3.703 -11.031 1.00 0.00 H new ATOM 0 HG2 GLU A 45 5.192 -1.620 -9.960 1.00 0.00 H new ATOM 0 HG3 GLU A 45 5.682 -2.527 -8.543 1.00 0.00 H new ATOM 622 N HIS A 46 2.479 -5.706 -8.870 1.00 0.00 N ATOM 623 CA HIS A 46 1.666 -6.905 -9.040 1.00 0.00 C ATOM 624 C HIS A 46 0.348 -6.781 -8.281 1.00 0.00 C ATOM 625 O HIS A 46 -0.568 -7.580 -8.475 1.00 0.00 O ATOM 626 CB HIS A 46 2.431 -8.138 -8.558 1.00 0.00 C ATOM 627 CG HIS A 46 3.847 -8.193 -9.044 1.00 0.00 C ATOM 628 ND1 HIS A 46 4.287 -9.108 -9.977 1.00 0.00 N ATOM 629 CD2 HIS A 46 4.923 -7.437 -8.723 1.00 0.00 C ATOM 630 CE1 HIS A 46 5.573 -8.915 -10.207 1.00 0.00 C ATOM 631 NE2 HIS A 46 5.983 -7.906 -9.459 1.00 0.00 N ATOM 0 H HIS A 46 3.227 -5.797 -8.183 1.00 0.00 H new ATOM 0 HA HIS A 46 1.444 -7.016 -10.101 1.00 0.00 H new ATOM 0 HB2 HIS A 46 2.429 -8.154 -7.468 1.00 0.00 H new ATOM 0 HB3 HIS A 46 1.906 -9.034 -8.891 1.00 0.00 H new ATOM 0 HD2 HIS A 46 4.944 -6.618 -8.019 1.00 0.00 H new ATOM 0 HE1 HIS A 46 6.185 -9.485 -10.890 1.00 0.00 H new ATOM 0 HE2 HIS A 46 6.933 -7.536 -9.433 1.00 0.00 H new ATOM 640 N ILE A 47 0.261 -5.775 -7.417 1.00 0.00 N ATOM 641 CA ILE A 47 -0.944 -5.546 -6.631 1.00 0.00 C ATOM 642 C ILE A 47 -1.863 -4.538 -7.312 1.00 0.00 C ATOM 643 O ILE A 47 -1.413 -3.497 -7.791 1.00 0.00 O ATOM 644 CB ILE A 47 -0.606 -5.042 -5.215 1.00 0.00 C ATOM 645 CG1 ILE A 47 0.320 -6.032 -4.505 1.00 0.00 C ATOM 646 CG2 ILE A 47 -1.879 -4.827 -4.411 1.00 0.00 C ATOM 647 CD1 ILE A 47 0.721 -5.593 -3.114 1.00 0.00 C ATOM 0 H ILE A 47 1.011 -5.106 -7.244 1.00 0.00 H new ATOM 0 HA ILE A 47 -1.456 -6.505 -6.554 1.00 0.00 H new ATOM 0 HB ILE A 47 -0.088 -4.087 -5.299 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -0.176 -7.001 -4.443 1.00 0.00 H new ATOM 0 HG13 ILE A 47 1.218 -6.172 -5.106 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -1.623 -4.471 -3.413 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -2.505 -4.087 -4.911 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -2.423 -5.768 -4.332 1.00 0.00 H new ATOM 0 HD11 ILE A 47 1.377 -6.342 -2.671 1.00 0.00 H new ATOM 0 HD12 ILE A 47 1.246 -4.639 -3.171 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -0.170 -5.481 -2.497 1.00 0.00 H new ATOM 659 N LYS A 48 -3.153 -4.852 -7.350 1.00 0.00 N ATOM 660 CA LYS A 48 -4.137 -3.972 -7.969 1.00 0.00 C ATOM 661 C LYS A 48 -5.366 -3.818 -7.078 1.00 0.00 C ATOM 662 O LYS A 48 -6.230 -4.693 -7.042 1.00 0.00 O ATOM 663 CB LYS A 48 -4.551 -4.519 -9.337 1.00 0.00 C ATOM 664 CG LYS A 48 -3.678 -4.028 -10.478 1.00 0.00 C ATOM 665 CD LYS A 48 -2.409 -4.853 -10.605 1.00 0.00 C ATOM 666 CE LYS A 48 -2.606 -6.040 -11.536 1.00 0.00 C ATOM 667 NZ LYS A 48 -3.076 -7.248 -10.803 1.00 0.00 N ATOM 0 H LYS A 48 -3.542 -5.710 -6.959 1.00 0.00 H new ATOM 0 HA LYS A 48 -3.680 -2.991 -8.100 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -4.518 -5.608 -9.308 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -5.585 -4.236 -9.534 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -4.238 -4.075 -11.412 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -3.418 -2.982 -10.314 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -1.601 -4.225 -10.981 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -2.105 -5.208 -9.620 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -3.330 -5.779 -12.308 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -1.667 -6.265 -12.042 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -2.819 -8.101 -11.339 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -2.629 -7.281 -9.865 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -4.109 -7.207 -10.693 1.00 0.00 H new ATOM 681 N GLN A 49 -5.437 -2.699 -6.364 1.00 0.00 N ATOM 682 CA GLN A 49 -6.561 -2.431 -5.475 1.00 0.00 C ATOM 683 C GLN A 49 -6.507 -3.331 -4.244 1.00 0.00 C ATOM 684 O GLN A 49 -7.465 -4.043 -3.942 1.00 0.00 O ATOM 685 CB GLN A 49 -7.884 -2.637 -6.214 1.00 0.00 C ATOM 686 CG GLN A 49 -7.920 -1.987 -7.588 1.00 0.00 C ATOM 687 CD GLN A 49 -7.945 -0.473 -7.517 1.00 0.00 C ATOM 688 OE1 GLN A 49 -7.706 0.115 -6.462 1.00 0.00 O ATOM 689 NE2 GLN A 49 -8.235 0.168 -8.643 1.00 0.00 N ATOM 0 H GLN A 49 -4.730 -1.964 -6.384 1.00 0.00 H new ATOM 0 HA GLN A 49 -6.494 -1.393 -5.148 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -8.068 -3.706 -6.322 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -8.696 -2.233 -5.609 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -7.048 -2.306 -8.159 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -8.800 -2.336 -8.128 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -8.427 -0.359 -9.495 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -8.266 1.187 -8.656 1.00 0.00 H new ATOM 698 N TYR A 50 -5.383 -3.294 -3.539 1.00 0.00 N ATOM 699 CA TYR A 50 -5.203 -4.108 -2.342 1.00 0.00 C ATOM 700 C TYR A 50 -6.169 -3.679 -1.242 1.00 0.00 C ATOM 701 O TYR A 50 -6.569 -2.517 -1.168 1.00 0.00 O ATOM 702 CB TYR A 50 -3.762 -4.004 -1.840 1.00 0.00 C ATOM 703 CG TYR A 50 -3.613 -4.294 -0.364 1.00 0.00 C ATOM 704 CD1 TYR A 50 -3.645 -5.599 0.114 1.00 0.00 C ATOM 705 CD2 TYR A 50 -3.441 -3.265 0.553 1.00 0.00 C ATOM 706 CE1 TYR A 50 -3.510 -5.869 1.462 1.00 0.00 C ATOM 707 CE2 TYR A 50 -3.303 -3.526 1.903 1.00 0.00 C ATOM 708 CZ TYR A 50 -3.338 -4.829 2.352 1.00 0.00 C ATOM 709 OH TYR A 50 -3.203 -5.094 3.696 1.00 0.00 O ATOM 0 H TYR A 50 -4.582 -2.709 -3.775 1.00 0.00 H new ATOM 0 HA TYR A 50 -5.415 -5.145 -2.603 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -3.139 -4.699 -2.403 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -3.386 -3.001 -2.045 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -3.778 -6.416 -0.580 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -3.415 -2.243 0.205 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -3.539 -6.889 1.817 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -3.169 -2.714 2.602 1.00 0.00 H new ATOM 0 HH TYR A 50 -3.089 -4.253 4.185 1.00 0.00 H new ATOM 719 N LYS A 51 -6.541 -4.626 -0.387 1.00 0.00 N ATOM 720 CA LYS A 51 -7.458 -4.350 0.712 1.00 0.00 C ATOM 721 C LYS A 51 -6.711 -3.779 1.913 1.00 0.00 C ATOM 722 O LYS A 51 -6.179 -4.524 2.737 1.00 0.00 O ATOM 723 CB LYS A 51 -8.200 -5.625 1.117 1.00 0.00 C ATOM 724 CG LYS A 51 -9.382 -5.374 2.037 1.00 0.00 C ATOM 725 CD LYS A 51 -10.061 -6.673 2.440 1.00 0.00 C ATOM 726 CE LYS A 51 -11.485 -6.433 2.916 1.00 0.00 C ATOM 727 NZ LYS A 51 -12.061 -7.639 3.573 1.00 0.00 N ATOM 0 H LYS A 51 -6.221 -5.593 -0.435 1.00 0.00 H new ATOM 0 HA LYS A 51 -8.182 -3.610 0.371 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -8.551 -6.132 0.218 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -7.502 -6.300 1.612 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -9.044 -4.847 2.929 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -10.102 -4.726 1.537 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -10.070 -7.358 1.592 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -9.488 -7.154 3.232 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -11.498 -5.597 3.616 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -12.108 -6.149 2.068 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -13.032 -7.435 3.883 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -12.072 -8.430 2.898 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -11.481 -7.896 4.397 1.00 0.00 H new ATOM 741 N CYS A 52 -6.676 -2.454 2.008 1.00 0.00 N ATOM 742 CA CYS A 52 -5.996 -1.784 3.109 1.00 0.00 C ATOM 743 C CYS A 52 -6.295 -2.476 4.436 1.00 0.00 C ATOM 744 O CYS A 52 -7.311 -3.152 4.596 1.00 0.00 O ATOM 745 CB CYS A 52 -6.420 -0.315 3.180 1.00 0.00 C ATOM 746 SG CYS A 52 -7.877 -0.013 4.231 1.00 0.00 S ATOM 0 H CYS A 52 -7.111 -1.823 1.335 1.00 0.00 H new ATOM 0 HA CYS A 52 -4.923 -1.837 2.926 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -5.585 0.276 3.556 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -6.633 0.040 2.172 1.00 0.00 H new ATOM 0 HG CYS A 52 -8.584 0.954 3.726 1.00 0.00 H new ATOM 751 N PRO A 53 -5.390 -2.303 5.411 1.00 0.00 N ATOM 752 CA PRO A 53 -5.535 -2.902 6.741 1.00 0.00 C ATOM 753 C PRO A 53 -6.665 -2.266 7.543 1.00 0.00 C ATOM 754 O PRO A 53 -7.139 -2.836 8.525 1.00 0.00 O ATOM 755 CB PRO A 53 -4.184 -2.622 7.405 1.00 0.00 C ATOM 756 CG PRO A 53 -3.662 -1.415 6.707 1.00 0.00 C ATOM 757 CD PRO A 53 -4.155 -1.509 5.289 1.00 0.00 C ATOM 0 HA PRO A 53 -5.787 -3.961 6.686 1.00 0.00 H new ATOM 0 HB2 PRO A 53 -4.298 -2.443 8.474 1.00 0.00 H new ATOM 0 HB3 PRO A 53 -3.506 -3.468 7.294 1.00 0.00 H new ATOM 0 HG2 PRO A 53 -4.020 -0.503 7.185 1.00 0.00 H new ATOM 0 HG3 PRO A 53 -2.573 -1.386 6.740 1.00 0.00 H new ATOM 0 HD2 PRO A 53 -4.350 -0.524 4.865 1.00 0.00 H new ATOM 0 HD3 PRO A 53 -3.426 -1.996 4.641 1.00 0.00 H new ATOM 765 N SER A 54 -7.092 -1.081 7.118 1.00 0.00 N ATOM 766 CA SER A 54 -8.165 -0.366 7.799 1.00 0.00 C ATOM 767 C SER A 54 -9.500 -1.080 7.609 1.00 0.00 C ATOM 768 O SER A 54 -10.345 -1.090 8.505 1.00 0.00 O ATOM 769 CB SER A 54 -8.262 1.069 7.276 1.00 0.00 C ATOM 770 OG SER A 54 -8.797 1.935 8.262 1.00 0.00 O ATOM 0 H SER A 54 -6.711 -0.596 6.305 1.00 0.00 H new ATOM 0 HA SER A 54 -7.934 -0.342 8.864 1.00 0.00 H new ATOM 0 HB2 SER A 54 -7.274 1.419 6.978 1.00 0.00 H new ATOM 0 HB3 SER A 54 -8.891 1.094 6.386 1.00 0.00 H new ATOM 0 HG SER A 54 -8.847 2.846 7.905 1.00 0.00 H new ATOM 776 N CYS A 55 -9.683 -1.676 6.436 1.00 0.00 N ATOM 777 CA CYS A 55 -10.914 -2.392 6.126 1.00 0.00 C ATOM 778 C CYS A 55 -10.783 -3.874 6.468 1.00 0.00 C ATOM 779 O CYS A 55 -11.572 -4.415 7.242 1.00 0.00 O ATOM 780 CB CYS A 55 -11.265 -2.229 4.646 1.00 0.00 C ATOM 781 SG CYS A 55 -11.586 -0.507 4.143 1.00 0.00 S ATOM 0 H CYS A 55 -8.994 -1.677 5.684 1.00 0.00 H new ATOM 0 HA CYS A 55 -11.714 -1.966 6.732 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -10.448 -2.626 4.044 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -12.146 -2.831 4.424 1.00 0.00 H new ATOM 0 HG CYS A 55 -10.458 0.127 4.022 1.00 0.00 H new ATOM 786 N SER A 56 -9.780 -4.523 5.885 1.00 0.00 N ATOM 787 CA SER A 56 -9.546 -5.942 6.125 1.00 0.00 C ATOM 788 C SER A 56 -9.856 -6.307 7.574 1.00 0.00 C ATOM 789 O SER A 56 -10.377 -7.384 7.857 1.00 0.00 O ATOM 790 CB SER A 56 -8.097 -6.306 5.794 1.00 0.00 C ATOM 791 OG SER A 56 -7.642 -7.375 6.605 1.00 0.00 O ATOM 0 H SER A 56 -9.117 -4.089 5.243 1.00 0.00 H new ATOM 0 HA SER A 56 -10.213 -6.509 5.475 1.00 0.00 H new ATOM 0 HB2 SER A 56 -8.020 -6.584 4.743 1.00 0.00 H new ATOM 0 HB3 SER A 56 -7.457 -5.436 5.941 1.00 0.00 H new ATOM 0 HG SER A 56 -6.714 -7.590 6.373 1.00 0.00 H new ATOM 797 N ASN A 57 -9.529 -5.399 8.488 1.00 0.00 N ATOM 798 CA ASN A 57 -9.771 -5.623 9.909 1.00 0.00 C ATOM 799 C ASN A 57 -11.252 -5.880 10.175 1.00 0.00 C ATOM 800 O ASN A 57 -11.613 -6.812 10.893 1.00 0.00 O ATOM 801 CB ASN A 57 -9.296 -4.420 10.725 1.00 0.00 C ATOM 802 CG ASN A 57 -9.628 -4.553 12.199 1.00 0.00 C ATOM 803 OD1 ASN A 57 -8.853 -5.117 12.972 1.00 0.00 O ATOM 804 ND2 ASN A 57 -10.784 -4.034 12.595 1.00 0.00 N ATOM 0 H ASN A 57 -9.096 -4.502 8.270 1.00 0.00 H new ATOM 0 HA ASN A 57 -9.207 -6.505 10.213 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -8.218 -4.307 10.607 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -9.756 -3.513 10.332 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -11.061 -4.094 13.575 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -11.395 -3.575 11.919 1.00 0.00 H new