USER MOD reduce.3.24.130724 H: found=0, std=0, add=425, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 426 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 7 SER OG : rot -31:sc= 0.19 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -2.03! C(o=-2!,f=-8.5!) USER MOD Single : A 18 THR OG1 : rot 1:sc= 0.781! USER MOD Single : A 20 LYS NZ :NH3+ -129:sc= -0.239 (180deg=-0.523) USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 SER OG : rot 170:sc= 0 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 GLN : amide:sc= -0.764 K(o=-0.76,f=0) USER MOD Single : A 61 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 32 N GLU A 3 -11.486 -8.835 6.243 1.00 0.00 N ATOM 33 CA GLU A 3 -12.849 -8.264 6.447 1.00 0.00 C ATOM 34 C GLU A 3 -12.744 -6.756 6.674 1.00 0.00 C ATOM 35 O GLU A 3 -13.669 -6.123 7.144 1.00 0.00 O ATOM 36 CB GLU A 3 -13.496 -8.919 7.669 1.00 0.00 C ATOM 37 CG GLU A 3 -12.611 -8.693 8.898 1.00 0.00 C ATOM 38 CD GLU A 3 -13.302 -9.263 10.138 1.00 0.00 C ATOM 39 OE1 GLU A 3 -14.411 -9.753 10.002 1.00 0.00 O ATOM 40 OE2 GLU A 3 -12.710 -9.200 11.203 1.00 0.00 O ATOM 0 HA GLU A 3 -13.459 -8.455 5.564 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -14.487 -8.498 7.839 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -13.629 -9.987 7.495 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -11.643 -9.173 8.755 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -12.422 -7.628 9.032 1.00 0.00 H new ATOM 47 N CYS A 4 -11.626 -6.172 6.342 1.00 0.00 N ATOM 48 CA CYS A 4 -11.472 -4.704 6.539 1.00 0.00 C ATOM 49 C CYS A 4 -10.862 -4.082 5.281 1.00 0.00 C ATOM 50 O CYS A 4 -9.797 -4.467 4.841 1.00 0.00 O ATOM 51 CB CYS A 4 -10.550 -4.439 7.732 1.00 0.00 C ATOM 52 SG CYS A 4 -11.538 -4.246 9.235 1.00 0.00 S ATOM 0 H CYS A 4 -10.815 -6.646 5.944 1.00 0.00 H new ATOM 0 HA CYS A 4 -12.450 -4.261 6.730 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -9.847 -5.263 7.851 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -9.960 -3.540 7.555 1.00 0.00 H new ATOM 57 N ASP A 5 -11.524 -3.121 4.702 1.00 0.00 N ATOM 58 CA ASP A 5 -10.976 -2.473 3.478 1.00 0.00 C ATOM 59 C ASP A 5 -10.366 -1.119 3.850 1.00 0.00 C ATOM 60 O ASP A 5 -9.828 -0.419 3.015 1.00 0.00 O ATOM 61 CB ASP A 5 -12.100 -2.272 2.459 1.00 0.00 C ATOM 62 CG ASP A 5 -11.769 -3.038 1.177 1.00 0.00 C ATOM 63 OD1 ASP A 5 -10.608 -3.048 0.800 1.00 0.00 O ATOM 64 OD2 ASP A 5 -12.680 -3.601 0.594 1.00 0.00 O ATOM 0 H ASP A 5 -12.421 -2.756 5.023 1.00 0.00 H new ATOM 0 HA ASP A 5 -10.206 -3.109 3.041 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -13.046 -2.623 2.871 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -12.222 -1.211 2.240 1.00 0.00 H new ATOM 69 N CYS A 6 -10.444 -0.743 5.099 1.00 0.00 N ATOM 70 CA CYS A 6 -9.866 0.562 5.526 1.00 0.00 C ATOM 71 C CYS A 6 -9.481 0.481 7.008 1.00 0.00 C ATOM 72 O CYS A 6 -10.073 -0.255 7.771 1.00 0.00 O ATOM 73 CB CYS A 6 -10.902 1.672 5.314 1.00 0.00 C ATOM 74 SG CYS A 6 -12.194 1.567 6.580 1.00 0.00 S ATOM 0 H CYS A 6 -10.884 -1.285 5.842 1.00 0.00 H new ATOM 0 HA CYS A 6 -8.978 0.786 4.934 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -10.416 2.647 5.359 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -11.345 1.582 4.322 1.00 0.00 H new ATOM 79 N SER A 7 -8.495 1.229 7.421 1.00 0.00 N ATOM 80 CA SER A 7 -8.080 1.184 8.852 1.00 0.00 C ATOM 81 C SER A 7 -8.733 2.339 9.614 1.00 0.00 C ATOM 82 O SER A 7 -8.612 2.445 10.818 1.00 0.00 O ATOM 83 CB SER A 7 -6.560 1.308 8.947 1.00 0.00 C ATOM 84 OG SER A 7 -6.147 0.998 10.272 1.00 0.00 O ATOM 0 H SER A 7 -7.960 1.867 6.832 1.00 0.00 H new ATOM 0 HA SER A 7 -8.397 0.237 9.289 1.00 0.00 H new ATOM 0 HB2 SER A 7 -6.083 0.632 8.237 1.00 0.00 H new ATOM 0 HB3 SER A 7 -6.248 2.319 8.683 1.00 0.00 H new ATOM 0 HG SER A 7 -6.850 1.258 10.903 1.00 0.00 H new ATOM 90 N SER A 8 -9.424 3.205 8.926 1.00 0.00 N ATOM 91 CA SER A 8 -10.081 4.349 9.619 1.00 0.00 C ATOM 92 C SER A 8 -11.590 4.082 9.721 1.00 0.00 C ATOM 93 O SER A 8 -12.224 3.776 8.731 1.00 0.00 O ATOM 94 CB SER A 8 -9.845 5.631 8.821 1.00 0.00 C ATOM 95 OG SER A 8 -9.061 6.528 9.595 1.00 0.00 O ATOM 0 H SER A 8 -9.562 3.171 7.916 1.00 0.00 H new ATOM 0 HA SER A 8 -9.661 4.461 10.618 1.00 0.00 H new ATOM 0 HB2 SER A 8 -9.337 5.402 7.884 1.00 0.00 H new ATOM 0 HB3 SER A 8 -10.798 6.093 8.562 1.00 0.00 H new ATOM 0 HG SER A 8 -8.906 7.351 9.085 1.00 0.00 H new ATOM 101 N PRO A 9 -12.120 4.202 10.914 1.00 0.00 N ATOM 102 CA PRO A 9 -13.553 3.974 11.169 1.00 0.00 C ATOM 103 C PRO A 9 -14.376 5.188 10.732 1.00 0.00 C ATOM 104 O PRO A 9 -15.587 5.131 10.649 1.00 0.00 O ATOM 105 CB PRO A 9 -13.624 3.788 12.686 1.00 0.00 C ATOM 106 CG PRO A 9 -12.364 4.473 13.269 1.00 0.00 C ATOM 107 CD PRO A 9 -11.347 4.574 12.117 1.00 0.00 C ATOM 0 HA PRO A 9 -13.954 3.122 10.620 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -14.532 4.236 13.090 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -13.647 2.730 12.947 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -12.606 5.461 13.660 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -11.956 3.893 14.097 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -10.940 5.582 12.033 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -10.503 3.902 12.271 1.00 0.00 H new ATOM 115 N GLU A 10 -13.731 6.288 10.457 1.00 0.00 N ATOM 116 CA GLU A 10 -14.479 7.504 10.029 1.00 0.00 C ATOM 117 C GLU A 10 -14.340 7.686 8.517 1.00 0.00 C ATOM 118 O GLU A 10 -15.114 8.383 7.893 1.00 0.00 O ATOM 119 CB GLU A 10 -13.908 8.731 10.743 1.00 0.00 C ATOM 120 CG GLU A 10 -12.381 8.715 10.639 1.00 0.00 C ATOM 121 CD GLU A 10 -11.856 10.151 10.638 1.00 0.00 C ATOM 122 OE1 GLU A 10 -11.748 10.722 11.711 1.00 0.00 O ATOM 123 OE2 GLU A 10 -11.570 10.656 9.565 1.00 0.00 O ATOM 0 H GLU A 10 -12.718 6.398 10.510 1.00 0.00 H new ATOM 0 HA GLU A 10 -15.532 7.389 10.285 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -14.304 9.643 10.296 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -14.212 8.731 11.790 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -11.955 8.161 11.475 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -12.073 8.203 9.727 1.00 0.00 H new ATOM 130 N ASN A 11 -13.358 7.065 7.923 1.00 0.00 N ATOM 131 CA ASN A 11 -13.171 7.206 6.452 1.00 0.00 C ATOM 132 C ASN A 11 -14.532 7.086 5.755 1.00 0.00 C ATOM 133 O ASN A 11 -15.237 6.116 5.952 1.00 0.00 O ATOM 134 CB ASN A 11 -12.245 6.094 5.951 1.00 0.00 C ATOM 135 CG ASN A 11 -11.434 6.602 4.759 1.00 0.00 C ATOM 136 OD1 ASN A 11 -11.971 7.222 3.863 1.00 0.00 O ATOM 137 ND2 ASN A 11 -10.152 6.360 4.708 1.00 0.00 N ATOM 0 H ASN A 11 -12.678 6.467 8.392 1.00 0.00 H new ATOM 0 HA ASN A 11 -12.730 8.178 6.229 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -11.576 5.776 6.750 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -12.831 5.222 5.660 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -9.602 6.692 3.916 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -9.701 5.839 5.460 1.00 0.00 H new ATOM 144 N PRO A 12 -14.864 8.070 4.955 1.00 0.00 N ATOM 145 CA PRO A 12 -16.138 8.086 4.217 1.00 0.00 C ATOM 146 C PRO A 12 -16.056 7.144 3.013 1.00 0.00 C ATOM 147 O PRO A 12 -17.025 6.928 2.313 1.00 0.00 O ATOM 148 CB PRO A 12 -16.278 9.542 3.766 1.00 0.00 C ATOM 149 CG PRO A 12 -14.850 10.139 3.774 1.00 0.00 C ATOM 150 CD PRO A 12 -14.008 9.251 4.710 1.00 0.00 C ATOM 0 HA PRO A 12 -16.988 7.752 4.813 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -16.718 9.600 2.770 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -16.935 10.096 4.437 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -14.429 10.151 2.769 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -14.863 11.170 4.126 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -13.062 8.969 4.247 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -13.767 9.768 5.639 1.00 0.00 H new ATOM 158 N CYS A 13 -14.902 6.582 2.769 1.00 0.00 N ATOM 159 CA CYS A 13 -14.750 5.656 1.615 1.00 0.00 C ATOM 160 C CYS A 13 -14.980 4.215 2.079 1.00 0.00 C ATOM 161 O CYS A 13 -14.926 3.287 1.296 1.00 0.00 O ATOM 162 CB CYS A 13 -13.336 5.790 1.047 1.00 0.00 C ATOM 163 SG CYS A 13 -13.402 6.680 -0.527 1.00 0.00 S ATOM 0 H CYS A 13 -14.057 6.726 3.322 1.00 0.00 H new ATOM 0 HA CYS A 13 -15.480 5.907 0.846 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -12.698 6.323 1.752 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -12.896 4.804 0.901 1.00 0.00 H new ATOM 168 N CYS A 14 -15.238 4.016 3.345 1.00 0.00 N ATOM 169 CA CYS A 14 -15.468 2.630 3.843 1.00 0.00 C ATOM 170 C CYS A 14 -16.479 2.643 4.988 1.00 0.00 C ATOM 171 O CYS A 14 -16.521 3.552 5.792 1.00 0.00 O ATOM 172 CB CYS A 14 -14.144 2.028 4.322 1.00 0.00 C ATOM 173 SG CYS A 14 -13.657 2.778 5.896 1.00 0.00 S ATOM 0 H CYS A 14 -15.299 4.749 4.051 1.00 0.00 H new ATOM 0 HA CYS A 14 -15.866 2.022 3.031 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -14.247 0.949 4.440 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -13.368 2.194 3.575 1.00 0.00 H new ATOM 178 N ASP A 15 -17.297 1.631 5.057 1.00 0.00 N ATOM 179 CA ASP A 15 -18.318 1.553 6.133 1.00 0.00 C ATOM 180 C ASP A 15 -17.650 1.166 7.454 1.00 0.00 C ATOM 181 O ASP A 15 -16.857 0.247 7.513 1.00 0.00 O ATOM 182 CB ASP A 15 -19.344 0.486 5.759 1.00 0.00 C ATOM 183 CG ASP A 15 -20.698 0.837 6.375 1.00 0.00 C ATOM 184 OD1 ASP A 15 -20.714 1.264 7.518 1.00 0.00 O ATOM 185 OD2 ASP A 15 -21.698 0.675 5.695 1.00 0.00 O ATOM 0 H ASP A 15 -17.300 0.846 4.405 1.00 0.00 H new ATOM 0 HA ASP A 15 -18.805 2.522 6.247 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -19.433 0.417 4.675 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -19.014 -0.490 6.114 1.00 0.00 H new ATOM 190 N ALA A 16 -17.971 1.855 8.515 1.00 0.00 N ATOM 191 CA ALA A 16 -17.362 1.522 9.832 1.00 0.00 C ATOM 192 C ALA A 16 -18.090 0.318 10.434 1.00 0.00 C ATOM 193 O ALA A 16 -17.545 -0.406 11.244 1.00 0.00 O ATOM 194 CB ALA A 16 -17.492 2.721 10.774 1.00 0.00 C ATOM 0 H ALA A 16 -18.629 2.634 8.526 1.00 0.00 H new ATOM 0 HA ALA A 16 -16.307 1.282 9.697 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -17.046 2.476 11.738 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -16.977 3.580 10.343 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -18.546 2.962 10.913 1.00 0.00 H new ATOM 200 N ALA A 17 -19.315 0.096 10.042 1.00 0.00 N ATOM 201 CA ALA A 17 -20.073 -1.063 10.589 1.00 0.00 C ATOM 202 C ALA A 17 -19.410 -2.359 10.121 1.00 0.00 C ATOM 203 O ALA A 17 -19.244 -3.293 10.880 1.00 0.00 O ATOM 204 CB ALA A 17 -21.517 -1.018 10.085 1.00 0.00 C ATOM 0 H ALA A 17 -19.823 0.667 9.367 1.00 0.00 H new ATOM 0 HA ALA A 17 -20.072 -1.020 11.678 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -22.069 -1.867 10.487 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -21.988 -0.091 10.413 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -21.524 -1.063 8.996 1.00 0.00 H new ATOM 210 N THR A 18 -19.028 -2.420 8.875 1.00 0.00 N ATOM 211 CA THR A 18 -18.373 -3.654 8.357 1.00 0.00 C ATOM 212 C THR A 18 -16.878 -3.391 8.160 1.00 0.00 C ATOM 213 O THR A 18 -16.131 -4.269 7.773 1.00 0.00 O ATOM 214 CB THR A 18 -19.004 -4.048 7.021 1.00 0.00 C ATOM 215 OG1 THR A 18 -18.151 -4.964 6.349 1.00 0.00 O ATOM 216 CG2 THR A 18 -19.199 -2.802 6.157 1.00 0.00 C ATOM 0 H THR A 18 -19.141 -1.669 8.194 1.00 0.00 H new ATOM 0 HA THR A 18 -18.509 -4.465 9.072 1.00 0.00 H new ATOM 0 HB THR A 18 -19.972 -4.516 7.201 1.00 0.00 H new ATOM 0 HG1 THR A 18 -17.362 -5.142 6.902 1.00 0.00 H new ATOM 0 HG21 THR A 18 -19.649 -3.086 5.206 1.00 0.00 H new ATOM 0 HG22 THR A 18 -19.854 -2.100 6.673 1.00 0.00 H new ATOM 0 HG23 THR A 18 -18.233 -2.330 5.975 1.00 0.00 H new ATOM 224 N CYS A 19 -16.431 -2.193 8.428 1.00 0.00 N ATOM 225 CA CYS A 19 -14.983 -1.889 8.257 1.00 0.00 C ATOM 226 C CYS A 19 -14.577 -2.173 6.809 1.00 0.00 C ATOM 227 O CYS A 19 -13.437 -2.467 6.518 1.00 0.00 O ATOM 228 CB CYS A 19 -14.177 -2.780 9.208 1.00 0.00 C ATOM 229 SG CYS A 19 -12.408 -2.433 9.035 1.00 0.00 S ATOM 0 H CYS A 19 -17.004 -1.416 8.756 1.00 0.00 H new ATOM 0 HA CYS A 19 -14.788 -0.841 8.484 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -14.491 -2.605 10.237 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -14.373 -3.830 8.989 1.00 0.00 H new ATOM 234 N LYS A 20 -15.502 -2.090 5.894 1.00 0.00 N ATOM 235 CA LYS A 20 -15.158 -2.364 4.470 1.00 0.00 C ATOM 236 C LYS A 20 -15.508 -1.152 3.604 1.00 0.00 C ATOM 237 O LYS A 20 -16.001 -0.155 4.087 1.00 0.00 O ATOM 238 CB LYS A 20 -15.945 -3.582 3.987 1.00 0.00 C ATOM 239 CG LYS A 20 -15.179 -4.858 4.337 1.00 0.00 C ATOM 240 CD LYS A 20 -15.040 -5.725 3.085 1.00 0.00 C ATOM 241 CE LYS A 20 -13.652 -5.521 2.476 1.00 0.00 C ATOM 242 NZ LYS A 20 -12.650 -6.303 3.251 1.00 0.00 N ATOM 0 H LYS A 20 -16.477 -1.846 6.069 1.00 0.00 H new ATOM 0 HA LYS A 20 -14.089 -2.560 4.389 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -16.931 -3.598 4.452 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -16.101 -3.523 2.910 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -14.194 -4.608 4.731 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -15.704 -5.408 5.118 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -15.187 -6.775 3.338 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -15.810 -5.461 2.360 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -13.650 -5.839 1.434 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -13.390 -4.463 2.487 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -11.856 -5.685 3.515 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -13.095 -6.682 4.111 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -12.297 -7.089 2.669 1.00 0.00 H new ATOM 256 N LEU A 21 -15.251 -1.230 2.326 1.00 0.00 N ATOM 257 CA LEU A 21 -15.564 -0.081 1.429 1.00 0.00 C ATOM 258 C LEU A 21 -17.080 0.064 1.280 1.00 0.00 C ATOM 259 O LEU A 21 -17.790 -0.899 1.071 1.00 0.00 O ATOM 260 CB LEU A 21 -14.940 -0.319 0.054 1.00 0.00 C ATOM 261 CG LEU A 21 -13.505 0.207 0.050 1.00 0.00 C ATOM 262 CD1 LEU A 21 -12.590 -0.819 -0.618 1.00 0.00 C ATOM 263 CD2 LEU A 21 -13.445 1.523 -0.727 1.00 0.00 C ATOM 0 H LEU A 21 -14.838 -2.040 1.864 1.00 0.00 H new ATOM 0 HA LEU A 21 -15.155 0.832 1.863 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -14.950 -1.383 -0.183 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -15.526 0.184 -0.715 1.00 0.00 H new ATOM 0 HG LEU A 21 -13.177 0.376 1.076 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -11.566 -0.445 -0.622 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -12.632 -1.758 -0.066 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -12.919 -0.987 -1.644 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -12.421 1.898 -0.730 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -13.772 1.355 -1.753 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -14.098 2.256 -0.253 1.00 0.00 H new ATOM 275 N ARG A 22 -17.580 1.265 1.394 1.00 0.00 N ATOM 276 CA ARG A 22 -19.050 1.479 1.267 1.00 0.00 C ATOM 277 C ARG A 22 -19.436 1.676 -0.206 1.00 0.00 C ATOM 278 O ARG A 22 -20.305 0.992 -0.707 1.00 0.00 O ATOM 279 CB ARG A 22 -19.454 2.717 2.070 1.00 0.00 C ATOM 280 CG ARG A 22 -20.580 2.349 3.038 1.00 0.00 C ATOM 281 CD ARG A 22 -21.640 3.451 3.029 1.00 0.00 C ATOM 282 NE ARG A 22 -22.566 3.255 4.179 1.00 0.00 N ATOM 283 CZ ARG A 22 -22.322 3.838 5.320 1.00 0.00 C ATOM 284 NH1 ARG A 22 -21.093 4.126 5.656 1.00 0.00 N ATOM 285 NH2 ARG A 22 -23.305 4.130 6.125 1.00 0.00 N ATOM 0 H ARG A 22 -17.033 2.108 1.570 1.00 0.00 H new ATOM 0 HA ARG A 22 -19.570 0.602 1.653 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -18.596 3.102 2.622 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -19.782 3.509 1.397 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -21.027 1.398 2.749 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -20.182 2.221 4.044 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -21.164 4.429 3.094 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -22.196 3.428 2.092 1.00 0.00 H new ATOM 0 HE ARG A 22 -23.391 2.665 4.074 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -20.325 3.895 5.026 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -20.902 4.582 6.548 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -24.264 3.903 5.862 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -23.115 4.586 7.017 1.00 0.00 H new ATOM 299 N PRO A 23 -18.786 2.612 -0.856 1.00 0.00 N ATOM 300 CA PRO A 23 -19.056 2.921 -2.271 1.00 0.00 C ATOM 301 C PRO A 23 -18.377 1.895 -3.183 1.00 0.00 C ATOM 302 O PRO A 23 -18.011 0.817 -2.757 1.00 0.00 O ATOM 303 CB PRO A 23 -18.443 4.312 -2.457 1.00 0.00 C ATOM 304 CG PRO A 23 -17.384 4.476 -1.340 1.00 0.00 C ATOM 305 CD PRO A 23 -17.729 3.444 -0.249 1.00 0.00 C ATOM 0 HA PRO A 23 -20.116 2.891 -2.522 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -17.986 4.406 -3.442 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -19.207 5.086 -2.384 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -16.380 4.306 -1.730 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -17.402 5.488 -0.935 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -16.859 2.846 0.023 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -18.079 3.930 0.662 1.00 0.00 H new ATOM 313 N GLY A 24 -18.206 2.220 -4.436 1.00 0.00 N ATOM 314 CA GLY A 24 -17.554 1.261 -5.373 1.00 0.00 C ATOM 315 C GLY A 24 -16.040 1.482 -5.366 1.00 0.00 C ATOM 316 O GLY A 24 -15.334 1.037 -6.248 1.00 0.00 O ATOM 0 H GLY A 24 -18.489 3.108 -4.851 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -17.783 0.237 -5.078 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -17.947 1.398 -6.381 1.00 0.00 H new ATOM 320 N ALA A 25 -15.533 2.165 -4.375 1.00 0.00 N ATOM 321 CA ALA A 25 -14.064 2.408 -4.314 1.00 0.00 C ATOM 322 C ALA A 25 -13.341 1.082 -4.068 1.00 0.00 C ATOM 323 O ALA A 25 -13.690 0.332 -3.177 1.00 0.00 O ATOM 324 CB ALA A 25 -13.758 3.380 -3.172 1.00 0.00 C ATOM 0 H ALA A 25 -16.072 2.564 -3.607 1.00 0.00 H new ATOM 0 HA ALA A 25 -13.723 2.837 -5.256 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -12.684 3.560 -3.125 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -14.276 4.323 -3.348 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -14.096 2.951 -2.229 1.00 0.00 H new ATOM 330 N GLN A 26 -12.335 0.785 -4.849 1.00 0.00 N ATOM 331 CA GLN A 26 -11.596 -0.494 -4.656 1.00 0.00 C ATOM 332 C GLN A 26 -10.757 -0.410 -3.378 1.00 0.00 C ATOM 333 O GLN A 26 -10.165 -1.379 -2.948 1.00 0.00 O ATOM 334 CB GLN A 26 -10.679 -0.735 -5.856 1.00 0.00 C ATOM 335 CG GLN A 26 -11.190 -1.935 -6.658 1.00 0.00 C ATOM 336 CD GLN A 26 -11.709 -1.457 -8.015 1.00 0.00 C ATOM 337 OE1 GLN A 26 -12.880 -1.169 -8.165 1.00 0.00 O ATOM 338 NE2 GLN A 26 -10.880 -1.358 -9.018 1.00 0.00 N ATOM 0 H GLN A 26 -11.995 1.373 -5.610 1.00 0.00 H new ATOM 0 HA GLN A 26 -12.305 -1.317 -4.569 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -10.650 0.152 -6.488 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -9.660 -0.919 -5.517 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -10.389 -2.660 -6.798 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -11.985 -2.440 -6.110 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -9.897 -1.600 -8.893 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -11.215 -1.039 -9.927 1.00 0.00 H new ATOM 347 N CYS A 27 -10.704 0.743 -2.767 1.00 0.00 N ATOM 348 CA CYS A 27 -9.907 0.890 -1.517 1.00 0.00 C ATOM 349 C CYS A 27 -10.201 2.249 -0.882 1.00 0.00 C ATOM 350 O CYS A 27 -10.540 3.200 -1.558 1.00 0.00 O ATOM 351 CB CYS A 27 -8.415 0.787 -1.841 1.00 0.00 C ATOM 352 SG CYS A 27 -7.962 2.069 -3.035 1.00 0.00 S ATOM 0 H CYS A 27 -11.179 1.590 -3.080 1.00 0.00 H new ATOM 0 HA CYS A 27 -10.179 0.097 -0.820 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -7.826 0.900 -0.931 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -8.188 -0.199 -2.247 1.00 0.00 H new ATOM 357 N GLY A 28 -10.072 2.348 0.412 1.00 0.00 N ATOM 358 CA GLY A 28 -10.342 3.645 1.090 1.00 0.00 C ATOM 359 C GLY A 28 -9.019 4.351 1.368 1.00 0.00 C ATOM 360 O GLY A 28 -8.963 5.556 1.512 1.00 0.00 O ATOM 0 H GLY A 28 -9.791 1.586 1.029 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -10.977 4.271 0.464 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -10.881 3.476 2.022 1.00 0.00 H new ATOM 364 N GLU A 29 -7.951 3.608 1.448 1.00 0.00 N ATOM 365 CA GLU A 29 -6.633 4.238 1.720 1.00 0.00 C ATOM 366 C GLU A 29 -5.514 3.227 1.450 1.00 0.00 C ATOM 367 O GLU A 29 -5.764 2.069 1.182 1.00 0.00 O ATOM 368 CB GLU A 29 -6.589 4.681 3.181 1.00 0.00 C ATOM 369 CG GLU A 29 -6.510 3.450 4.085 1.00 0.00 C ATOM 370 CD GLU A 29 -5.107 3.341 4.682 1.00 0.00 C ATOM 371 OE1 GLU A 29 -4.398 4.334 4.668 1.00 0.00 O ATOM 372 OE2 GLU A 29 -4.763 2.265 5.144 1.00 0.00 O ATOM 0 H GLU A 29 -7.935 2.594 1.337 1.00 0.00 H new ATOM 0 HA GLU A 29 -6.494 5.102 1.070 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -5.727 5.326 3.351 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -7.477 5.266 3.422 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -7.250 3.523 4.882 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -6.744 2.551 3.514 1.00 0.00 H new ATOM 379 N GLY A 30 -4.282 3.655 1.518 1.00 0.00 N ATOM 380 CA GLY A 30 -3.152 2.716 1.265 1.00 0.00 C ATOM 381 C GLY A 30 -1.960 3.489 0.695 1.00 0.00 C ATOM 382 O GLY A 30 -2.047 4.670 0.424 1.00 0.00 O ATOM 0 H GLY A 30 -4.010 4.613 1.738 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -2.866 2.217 2.191 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -3.461 1.938 0.567 1.00 0.00 H new ATOM 386 N LEU A 31 -0.846 2.832 0.512 1.00 0.00 N ATOM 387 CA LEU A 31 0.350 3.530 -0.039 1.00 0.00 C ATOM 388 C LEU A 31 0.213 3.660 -1.555 1.00 0.00 C ATOM 389 O LEU A 31 0.878 4.462 -2.181 1.00 0.00 O ATOM 390 CB LEU A 31 1.609 2.721 0.282 1.00 0.00 C ATOM 391 CG LEU A 31 1.974 2.903 1.755 1.00 0.00 C ATOM 392 CD1 LEU A 31 1.668 1.614 2.519 1.00 0.00 C ATOM 393 CD2 LEU A 31 3.465 3.227 1.875 1.00 0.00 C ATOM 0 H LEU A 31 -0.713 1.842 0.720 1.00 0.00 H new ATOM 0 HA LEU A 31 0.426 4.521 0.410 1.00 0.00 H new ATOM 0 HB2 LEU A 31 1.440 1.666 0.066 1.00 0.00 H new ATOM 0 HB3 LEU A 31 2.434 3.048 -0.351 1.00 0.00 H new ATOM 0 HG LEU A 31 1.390 3.721 2.176 1.00 0.00 H new ATOM 0 HD11 LEU A 31 1.928 1.743 3.570 1.00 0.00 H new ATOM 0 HD12 LEU A 31 0.606 1.384 2.434 1.00 0.00 H new ATOM 0 HD13 LEU A 31 2.252 0.795 2.099 1.00 0.00 H new ATOM 0 HD21 LEU A 31 3.726 3.357 2.925 1.00 0.00 H new ATOM 0 HD22 LEU A 31 4.050 2.409 1.454 1.00 0.00 H new ATOM 0 HD23 LEU A 31 3.683 4.146 1.331 1.00 0.00 H new ATOM 405 N CYS A 32 -0.637 2.872 -2.156 1.00 0.00 N ATOM 406 CA CYS A 32 -0.798 2.951 -3.634 1.00 0.00 C ATOM 407 C CYS A 32 -2.282 2.945 -4.000 1.00 0.00 C ATOM 408 O CYS A 32 -2.769 2.041 -4.653 1.00 0.00 O ATOM 409 CB CYS A 32 -0.107 1.750 -4.276 1.00 0.00 C ATOM 410 SG CYS A 32 1.482 1.478 -3.457 1.00 0.00 S ATOM 0 H CYS A 32 -1.224 2.180 -1.689 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.349 3.875 -3.999 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.734 0.863 -4.186 1.00 0.00 H new ATOM 0 HB3 CYS A 32 0.044 1.927 -5.341 1.00 0.00 H new ATOM 415 N CYS A 33 -3.003 3.953 -3.598 1.00 0.00 N ATOM 416 CA CYS A 33 -4.452 4.017 -3.929 1.00 0.00 C ATOM 417 C CYS A 33 -4.845 5.476 -4.159 1.00 0.00 C ATOM 418 O CYS A 33 -4.716 6.308 -3.283 1.00 0.00 O ATOM 419 CB CYS A 33 -5.274 3.438 -2.775 1.00 0.00 C ATOM 420 SG CYS A 33 -5.968 1.840 -3.271 1.00 0.00 S ATOM 0 H CYS A 33 -2.649 4.739 -3.052 1.00 0.00 H new ATOM 0 HA CYS A 33 -4.648 3.435 -4.830 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -4.646 3.316 -1.892 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -6.075 4.126 -2.504 1.00 0.00 H new ATOM 425 N GLU A 34 -5.318 5.795 -5.331 1.00 0.00 N ATOM 426 CA GLU A 34 -5.715 7.200 -5.615 1.00 0.00 C ATOM 427 C GLU A 34 -7.227 7.263 -5.816 1.00 0.00 C ATOM 428 O GLU A 34 -7.801 6.464 -6.528 1.00 0.00 O ATOM 429 CB GLU A 34 -5.008 7.686 -6.882 1.00 0.00 C ATOM 430 CG GLU A 34 -5.548 9.064 -7.271 1.00 0.00 C ATOM 431 CD GLU A 34 -4.378 10.007 -7.561 1.00 0.00 C ATOM 432 OE1 GLU A 34 -3.557 10.192 -6.677 1.00 0.00 O ATOM 433 OE2 GLU A 34 -4.325 10.530 -8.661 1.00 0.00 O ATOM 0 H GLU A 34 -5.447 5.142 -6.104 1.00 0.00 H new ATOM 0 HA GLU A 34 -5.430 7.838 -4.778 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -3.932 7.739 -6.713 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -5.168 6.978 -7.695 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -6.188 8.981 -8.149 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -6.162 9.466 -6.466 1.00 0.00 H new ATOM 440 N GLN A 35 -7.876 8.204 -5.194 1.00 0.00 N ATOM 441 CA GLN A 35 -9.350 8.313 -5.348 1.00 0.00 C ATOM 442 C GLN A 35 -10.016 7.075 -4.745 1.00 0.00 C ATOM 443 O GLN A 35 -11.024 6.600 -5.230 1.00 0.00 O ATOM 444 CB GLN A 35 -9.700 8.410 -6.834 1.00 0.00 C ATOM 445 CG GLN A 35 -9.954 9.873 -7.202 1.00 0.00 C ATOM 446 CD GLN A 35 -11.151 9.961 -8.149 1.00 0.00 C ATOM 447 OE1 GLN A 35 -10.988 10.140 -9.340 1.00 0.00 O ATOM 448 NE2 GLN A 35 -12.358 9.841 -7.667 1.00 0.00 N ATOM 0 H GLN A 35 -7.449 8.903 -4.585 1.00 0.00 H new ATOM 0 HA GLN A 35 -9.707 9.205 -4.833 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -8.886 8.008 -7.438 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -10.584 7.810 -7.051 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -10.145 10.457 -6.302 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -9.070 10.298 -7.676 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -12.495 9.691 -6.668 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -13.164 9.897 -8.290 1.00 0.00 H new ATOM 457 N CYS A 36 -9.459 6.550 -3.687 1.00 0.00 N ATOM 458 CA CYS A 36 -10.055 5.344 -3.046 1.00 0.00 C ATOM 459 C CYS A 36 -10.054 4.180 -4.038 1.00 0.00 C ATOM 460 O CYS A 36 -10.869 3.282 -3.953 1.00 0.00 O ATOM 461 CB CYS A 36 -11.493 5.648 -2.626 1.00 0.00 C ATOM 462 SG CYS A 36 -11.484 6.706 -1.159 1.00 0.00 S ATOM 0 H CYS A 36 -8.615 6.906 -3.238 1.00 0.00 H new ATOM 0 HA CYS A 36 -9.466 5.075 -2.169 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -12.024 6.142 -3.440 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -12.025 4.720 -2.415 1.00 0.00 H new ATOM 467 N LYS A 37 -9.152 4.187 -4.978 1.00 0.00 N ATOM 468 CA LYS A 37 -9.108 3.078 -5.971 1.00 0.00 C ATOM 469 C LYS A 37 -7.688 2.513 -6.045 1.00 0.00 C ATOM 470 O LYS A 37 -6.737 3.137 -5.615 1.00 0.00 O ATOM 471 CB LYS A 37 -9.519 3.608 -7.347 1.00 0.00 C ATOM 472 CG LYS A 37 -10.723 2.816 -7.859 1.00 0.00 C ATOM 473 CD LYS A 37 -11.827 3.785 -8.287 1.00 0.00 C ATOM 474 CE LYS A 37 -12.604 3.190 -9.463 1.00 0.00 C ATOM 475 NZ LYS A 37 -12.880 4.257 -10.466 1.00 0.00 N ATOM 0 H LYS A 37 -8.444 4.911 -5.102 1.00 0.00 H new ATOM 0 HA LYS A 37 -9.796 2.290 -5.665 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -9.768 4.667 -7.281 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -8.688 3.519 -8.046 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -10.428 2.189 -8.701 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -11.092 2.150 -7.079 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -12.501 3.976 -7.452 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -11.393 4.743 -8.572 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -12.030 2.384 -9.922 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -13.540 2.755 -9.112 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -13.408 3.853 -11.266 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -13.444 5.011 -10.024 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -11.981 4.652 -10.809 1.00 0.00 H new ATOM 489 N PHE A 38 -7.538 1.336 -6.587 1.00 0.00 N ATOM 490 CA PHE A 38 -6.181 0.728 -6.691 1.00 0.00 C ATOM 491 C PHE A 38 -5.341 1.521 -7.694 1.00 0.00 C ATOM 492 O PHE A 38 -5.631 1.550 -8.874 1.00 0.00 O ATOM 493 CB PHE A 38 -6.310 -0.719 -7.174 1.00 0.00 C ATOM 494 CG PHE A 38 -6.871 -1.576 -6.066 1.00 0.00 C ATOM 495 CD1 PHE A 38 -6.398 -1.431 -4.757 1.00 0.00 C ATOM 496 CD2 PHE A 38 -7.869 -2.518 -6.351 1.00 0.00 C ATOM 497 CE1 PHE A 38 -6.921 -2.227 -3.731 1.00 0.00 C ATOM 498 CE2 PHE A 38 -8.391 -3.314 -5.324 1.00 0.00 C ATOM 499 CZ PHE A 38 -7.918 -3.169 -4.015 1.00 0.00 C ATOM 0 H PHE A 38 -8.297 0.768 -6.963 1.00 0.00 H new ATOM 0 HA PHE A 38 -5.698 0.749 -5.714 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -6.961 -0.765 -8.047 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -5.336 -1.098 -7.482 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -5.629 -0.705 -4.538 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -8.235 -2.630 -7.361 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -6.556 -2.115 -2.721 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -9.160 -4.041 -5.542 1.00 0.00 H new ATOM 0 HZ PHE A 38 -8.322 -3.783 -3.224 1.00 0.00 H new ATOM 509 N SER A 39 -4.296 2.159 -7.238 1.00 0.00 N ATOM 510 CA SER A 39 -3.438 2.939 -8.172 1.00 0.00 C ATOM 511 C SER A 39 -2.959 2.021 -9.298 1.00 0.00 C ATOM 512 O SER A 39 -3.466 0.931 -9.477 1.00 0.00 O ATOM 513 CB SER A 39 -2.229 3.496 -7.415 1.00 0.00 C ATOM 514 OG SER A 39 -2.274 4.915 -7.439 1.00 0.00 O ATOM 0 H SER A 39 -4.001 2.173 -6.262 1.00 0.00 H new ATOM 0 HA SER A 39 -4.011 3.766 -8.591 1.00 0.00 H new ATOM 0 HB2 SER A 39 -2.233 3.138 -6.386 1.00 0.00 H new ATOM 0 HB3 SER A 39 -1.305 3.142 -7.872 1.00 0.00 H new ATOM 0 HG SER A 39 -1.600 5.274 -6.825 1.00 0.00 H new ATOM 520 N ARG A 40 -1.987 2.446 -10.054 1.00 0.00 N ATOM 521 CA ARG A 40 -1.481 1.589 -11.162 1.00 0.00 C ATOM 522 C ARG A 40 -0.070 1.104 -10.824 1.00 0.00 C ATOM 523 O ARG A 40 0.620 1.693 -10.016 1.00 0.00 O ATOM 524 CB ARG A 40 -1.447 2.399 -12.460 1.00 0.00 C ATOM 525 CG ARG A 40 -2.834 2.394 -13.104 1.00 0.00 C ATOM 526 CD ARG A 40 -2.691 2.461 -14.624 1.00 0.00 C ATOM 527 NE ARG A 40 -3.820 1.728 -15.261 1.00 0.00 N ATOM 528 CZ ARG A 40 -3.736 1.361 -16.509 1.00 0.00 C ATOM 529 NH1 ARG A 40 -4.092 2.186 -17.456 1.00 0.00 N ATOM 530 NH2 ARG A 40 -3.294 0.171 -16.812 1.00 0.00 N ATOM 0 H ARG A 40 -1.521 3.348 -9.954 1.00 0.00 H new ATOM 0 HA ARG A 40 -2.140 0.730 -11.289 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -1.134 3.423 -12.254 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -0.715 1.974 -13.147 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -3.376 1.492 -12.819 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -3.416 3.243 -12.745 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -2.685 3.500 -14.954 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -1.741 2.024 -14.930 1.00 0.00 H new ATOM 0 HE ARG A 40 -4.658 1.513 -14.721 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -4.435 3.117 -17.219 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -4.027 1.900 -18.433 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -3.014 -0.473 -16.072 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -3.229 -0.115 -17.789 1.00 0.00 H new ATOM 544 N ALA A 41 0.365 0.035 -11.432 1.00 0.00 N ATOM 545 CA ALA A 41 1.730 -0.480 -11.139 1.00 0.00 C ATOM 546 C ALA A 41 2.749 0.608 -11.455 1.00 0.00 C ATOM 547 O ALA A 41 2.421 1.633 -12.020 1.00 0.00 O ATOM 548 CB ALA A 41 2.006 -1.716 -11.995 1.00 0.00 C ATOM 0 H ALA A 41 -0.165 -0.503 -12.118 1.00 0.00 H new ATOM 0 HA ALA A 41 1.804 -0.754 -10.087 1.00 0.00 H new ATOM 0 HB1 ALA A 41 3.006 -2.092 -11.779 1.00 0.00 H new ATOM 0 HB2 ALA A 41 1.271 -2.488 -11.767 1.00 0.00 H new ATOM 0 HB3 ALA A 41 1.938 -1.451 -13.050 1.00 0.00 H new ATOM 554 N GLY A 42 3.979 0.410 -11.080 1.00 0.00 N ATOM 555 CA GLY A 42 4.998 1.454 -11.344 1.00 0.00 C ATOM 556 C GLY A 42 4.704 2.643 -10.435 1.00 0.00 C ATOM 557 O GLY A 42 5.054 3.768 -10.729 1.00 0.00 O ATOM 0 H GLY A 42 4.320 -0.426 -10.605 1.00 0.00 H new ATOM 0 HA2 GLY A 42 5.999 1.066 -11.152 1.00 0.00 H new ATOM 0 HA3 GLY A 42 4.969 1.758 -12.390 1.00 0.00 H new ATOM 561 N LYS A 43 4.050 2.400 -9.328 1.00 0.00 N ATOM 562 CA LYS A 43 3.722 3.520 -8.400 1.00 0.00 C ATOM 563 C LYS A 43 4.752 3.560 -7.277 1.00 0.00 C ATOM 564 O LYS A 43 4.953 2.594 -6.569 1.00 0.00 O ATOM 565 CB LYS A 43 2.324 3.311 -7.811 1.00 0.00 C ATOM 566 CG LYS A 43 2.007 4.441 -6.826 1.00 0.00 C ATOM 567 CD LYS A 43 2.329 5.790 -7.472 1.00 0.00 C ATOM 568 CE LYS A 43 1.214 6.790 -7.155 1.00 0.00 C ATOM 569 NZ LYS A 43 1.518 8.094 -7.810 1.00 0.00 N ATOM 0 H LYS A 43 3.731 1.479 -9.029 1.00 0.00 H new ATOM 0 HA LYS A 43 3.741 4.463 -8.946 1.00 0.00 H new ATOM 0 HB2 LYS A 43 1.581 3.291 -8.609 1.00 0.00 H new ATOM 0 HB3 LYS A 43 2.272 2.348 -7.304 1.00 0.00 H new ATOM 0 HG2 LYS A 43 0.956 4.405 -6.541 1.00 0.00 H new ATOM 0 HG3 LYS A 43 2.589 4.315 -5.913 1.00 0.00 H new ATOM 0 HD2 LYS A 43 3.283 6.164 -7.101 1.00 0.00 H new ATOM 0 HD3 LYS A 43 2.431 5.673 -8.551 1.00 0.00 H new ATOM 0 HE2 LYS A 43 0.256 6.408 -7.508 1.00 0.00 H new ATOM 0 HE3 LYS A 43 1.126 6.924 -6.077 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 0.762 8.775 -7.596 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 2.424 8.459 -7.453 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 1.581 7.959 -8.839 1.00 0.00 H new ATOM 583 N ILE A 44 5.412 4.670 -7.111 1.00 0.00 N ATOM 584 CA ILE A 44 6.436 4.769 -6.040 1.00 0.00 C ATOM 585 C ILE A 44 5.750 4.781 -4.670 1.00 0.00 C ATOM 586 O ILE A 44 4.991 5.673 -4.348 1.00 0.00 O ATOM 587 CB ILE A 44 7.263 6.048 -6.253 1.00 0.00 C ATOM 588 CG1 ILE A 44 8.508 5.694 -7.061 1.00 0.00 C ATOM 589 CG2 ILE A 44 7.695 6.647 -4.910 1.00 0.00 C ATOM 590 CD1 ILE A 44 9.330 4.670 -6.278 1.00 0.00 C ATOM 0 H ILE A 44 5.286 5.513 -7.672 1.00 0.00 H new ATOM 0 HA ILE A 44 7.104 3.908 -6.078 1.00 0.00 H new ATOM 0 HB ILE A 44 6.653 6.781 -6.781 1.00 0.00 H new ATOM 0 HG12 ILE A 44 8.225 5.287 -8.032 1.00 0.00 H new ATOM 0 HG13 ILE A 44 9.101 6.588 -7.251 1.00 0.00 H new ATOM 0 HG21 ILE A 44 8.279 7.551 -5.086 1.00 0.00 H new ATOM 0 HG22 ILE A 44 6.812 6.894 -4.321 1.00 0.00 H new ATOM 0 HG23 ILE A 44 8.302 5.923 -4.367 1.00 0.00 H new ATOM 0 HD11 ILE A 44 10.223 4.409 -6.846 1.00 0.00 H new ATOM 0 HD12 ILE A 44 9.622 5.095 -5.318 1.00 0.00 H new ATOM 0 HD13 ILE A 44 8.732 3.774 -6.111 1.00 0.00 H new ATOM 602 N CYS A 45 6.027 3.797 -3.862 1.00 0.00 N ATOM 603 CA CYS A 45 5.411 3.744 -2.508 1.00 0.00 C ATOM 604 C CYS A 45 6.499 3.912 -1.445 1.00 0.00 C ATOM 605 O CYS A 45 6.220 4.058 -0.272 1.00 0.00 O ATOM 606 CB CYS A 45 4.711 2.402 -2.323 1.00 0.00 C ATOM 607 SG CYS A 45 5.769 1.077 -2.939 1.00 0.00 S ATOM 0 H CYS A 45 6.656 3.025 -4.082 1.00 0.00 H new ATOM 0 HA CYS A 45 4.682 4.548 -2.405 1.00 0.00 H new ATOM 0 HB2 CYS A 45 4.485 2.240 -1.269 1.00 0.00 H new ATOM 0 HB3 CYS A 45 3.760 2.400 -2.856 1.00 0.00 H new ATOM 612 N ARG A 46 7.739 3.900 -1.852 1.00 0.00 N ATOM 613 CA ARG A 46 8.851 4.066 -0.876 1.00 0.00 C ATOM 614 C ARG A 46 10.109 4.501 -1.628 1.00 0.00 C ATOM 615 O ARG A 46 10.452 3.950 -2.655 1.00 0.00 O ATOM 616 CB ARG A 46 9.108 2.741 -0.157 1.00 0.00 C ATOM 617 CG ARG A 46 8.628 2.846 1.292 1.00 0.00 C ATOM 618 CD ARG A 46 8.901 1.528 2.018 1.00 0.00 C ATOM 619 NE ARG A 46 8.334 1.597 3.395 1.00 0.00 N ATOM 620 CZ ARG A 46 7.869 0.519 3.966 1.00 0.00 C ATOM 621 NH1 ARG A 46 7.040 -0.255 3.320 1.00 0.00 N ATOM 622 NH2 ARG A 46 8.233 0.216 5.181 1.00 0.00 N ATOM 0 H ARG A 46 8.030 3.782 -2.822 1.00 0.00 H new ATOM 0 HA ARG A 46 8.585 4.822 -0.137 1.00 0.00 H new ATOM 0 HB2 ARG A 46 8.586 1.931 -0.667 1.00 0.00 H new ATOM 0 HB3 ARG A 46 10.171 2.501 -0.183 1.00 0.00 H new ATOM 0 HG2 ARG A 46 9.141 3.664 1.797 1.00 0.00 H new ATOM 0 HG3 ARG A 46 7.562 3.073 1.317 1.00 0.00 H new ATOM 0 HD2 ARG A 46 8.455 0.698 1.470 1.00 0.00 H new ATOM 0 HD3 ARG A 46 9.974 1.340 2.063 1.00 0.00 H new ATOM 0 HE ARG A 46 8.309 2.488 3.892 1.00 0.00 H new ATOM 0 HH11 ARG A 46 6.756 -0.017 2.370 1.00 0.00 H new ATOM 0 HH12 ARG A 46 6.676 -1.097 3.766 1.00 0.00 H new ATOM 0 HH21 ARG A 46 8.881 0.821 5.685 1.00 0.00 H new ATOM 0 HH22 ARG A 46 7.870 -0.626 5.627 1.00 0.00 H new ATOM 636 N ILE A 47 10.792 5.492 -1.132 1.00 0.00 N ATOM 637 CA ILE A 47 12.018 5.969 -1.828 1.00 0.00 C ATOM 638 C ILE A 47 13.248 5.689 -0.950 1.00 0.00 C ATOM 639 O ILE A 47 13.178 5.781 0.260 1.00 0.00 O ATOM 640 CB ILE A 47 11.862 7.478 -2.120 1.00 0.00 C ATOM 641 CG1 ILE A 47 11.923 7.705 -3.634 1.00 0.00 C ATOM 642 CG2 ILE A 47 12.965 8.302 -1.439 1.00 0.00 C ATOM 643 CD1 ILE A 47 12.048 9.200 -3.924 1.00 0.00 C ATOM 0 H ILE A 47 10.555 5.993 -0.275 1.00 0.00 H new ATOM 0 HA ILE A 47 12.156 5.442 -2.772 1.00 0.00 H new ATOM 0 HB ILE A 47 10.901 7.805 -1.722 1.00 0.00 H new ATOM 0 HG12 ILE A 47 12.773 7.170 -4.058 1.00 0.00 H new ATOM 0 HG13 ILE A 47 11.026 7.306 -4.108 1.00 0.00 H new ATOM 0 HG21 ILE A 47 12.823 9.358 -1.667 1.00 0.00 H new ATOM 0 HG22 ILE A 47 12.917 8.154 -0.360 1.00 0.00 H new ATOM 0 HG23 ILE A 47 13.939 7.980 -1.806 1.00 0.00 H new ATOM 0 HD11 ILE A 47 12.091 9.359 -5.001 1.00 0.00 H new ATOM 0 HD12 ILE A 47 11.184 9.724 -3.514 1.00 0.00 H new ATOM 0 HD13 ILE A 47 12.958 9.585 -3.464 1.00 0.00 H new ATOM 655 N PRO A 48 14.342 5.363 -1.593 1.00 0.00 N ATOM 656 CA PRO A 48 15.608 5.071 -0.906 1.00 0.00 C ATOM 657 C PRO A 48 16.285 6.377 -0.484 1.00 0.00 C ATOM 658 O PRO A 48 15.780 7.455 -0.728 1.00 0.00 O ATOM 659 CB PRO A 48 16.436 4.344 -1.970 1.00 0.00 C ATOM 660 CG PRO A 48 15.844 4.753 -3.338 1.00 0.00 C ATOM 661 CD PRO A 48 14.414 5.256 -3.065 1.00 0.00 C ATOM 0 HA PRO A 48 15.484 4.480 0.001 1.00 0.00 H new ATOM 0 HB2 PRO A 48 17.487 4.624 -1.902 1.00 0.00 H new ATOM 0 HB3 PRO A 48 16.384 3.264 -1.832 1.00 0.00 H new ATOM 0 HG2 PRO A 48 16.447 5.533 -3.804 1.00 0.00 H new ATOM 0 HG3 PRO A 48 15.833 3.906 -4.024 1.00 0.00 H new ATOM 0 HD2 PRO A 48 14.232 6.218 -3.544 1.00 0.00 H new ATOM 0 HD3 PRO A 48 13.667 4.562 -3.451 1.00 0.00 H new ATOM 669 N ARG A 49 17.422 6.292 0.144 1.00 0.00 N ATOM 670 CA ARG A 49 18.124 7.533 0.576 1.00 0.00 C ATOM 671 C ARG A 49 19.612 7.420 0.241 1.00 0.00 C ATOM 672 O ARG A 49 20.409 8.253 0.627 1.00 0.00 O ATOM 673 CB ARG A 49 17.950 7.717 2.085 1.00 0.00 C ATOM 674 CG ARG A 49 17.676 9.191 2.390 1.00 0.00 C ATOM 675 CD ARG A 49 16.174 9.400 2.593 1.00 0.00 C ATOM 676 NE ARG A 49 15.893 9.626 4.037 1.00 0.00 N ATOM 677 CZ ARG A 49 14.962 8.935 4.637 1.00 0.00 C ATOM 678 NH1 ARG A 49 13.777 8.838 4.102 1.00 0.00 N ATOM 679 NH2 ARG A 49 15.218 8.340 5.770 1.00 0.00 N ATOM 0 H ARG A 49 17.896 5.420 0.377 1.00 0.00 H new ATOM 0 HA ARG A 49 17.700 8.392 0.055 1.00 0.00 H new ATOM 0 HB2 ARG A 49 17.126 7.101 2.445 1.00 0.00 H new ATOM 0 HB3 ARG A 49 18.847 7.387 2.608 1.00 0.00 H new ATOM 0 HG2 ARG A 49 18.220 9.496 3.284 1.00 0.00 H new ATOM 0 HG3 ARG A 49 18.033 9.815 1.571 1.00 0.00 H new ATOM 0 HD2 ARG A 49 15.833 10.254 2.008 1.00 0.00 H new ATOM 0 HD3 ARG A 49 15.624 8.529 2.237 1.00 0.00 H new ATOM 0 HE ARG A 49 16.428 10.321 4.558 1.00 0.00 H new ATOM 0 HH11 ARG A 49 13.578 9.302 3.216 1.00 0.00 H new ATOM 0 HH12 ARG A 49 13.049 8.298 4.570 1.00 0.00 H new ATOM 0 HH21 ARG A 49 16.146 8.415 6.187 1.00 0.00 H new ATOM 0 HH22 ARG A 49 14.490 7.800 6.238 1.00 0.00 H new ATOM 693 N GLY A 50 19.993 6.399 -0.476 1.00 0.00 N ATOM 694 CA GLY A 50 21.430 6.238 -0.835 1.00 0.00 C ATOM 695 C GLY A 50 21.800 4.754 -0.830 1.00 0.00 C ATOM 696 O GLY A 50 21.705 4.083 0.179 1.00 0.00 O ATOM 0 H GLY A 50 19.372 5.670 -0.828 1.00 0.00 H new ATOM 0 HA2 GLY A 50 21.619 6.666 -1.819 1.00 0.00 H new ATOM 0 HA3 GLY A 50 22.055 6.781 -0.126 1.00 0.00 H new ATOM 700 N GLU A 51 22.227 4.236 -1.949 1.00 0.00 N ATOM 701 CA GLU A 51 22.609 2.796 -2.010 1.00 0.00 C ATOM 702 C GLU A 51 21.374 1.923 -1.792 1.00 0.00 C ATOM 703 O GLU A 51 21.469 0.801 -1.334 1.00 0.00 O ATOM 704 CB GLU A 51 23.640 2.497 -0.920 1.00 0.00 C ATOM 705 CG GLU A 51 25.005 2.246 -1.562 1.00 0.00 C ATOM 706 CD GLU A 51 25.757 1.180 -0.763 1.00 0.00 C ATOM 707 OE1 GLU A 51 25.478 1.046 0.417 1.00 0.00 O ATOM 708 OE2 GLU A 51 26.599 0.517 -1.345 1.00 0.00 O ATOM 0 H GLU A 51 22.328 4.748 -2.825 1.00 0.00 H new ATOM 0 HA GLU A 51 23.036 2.579 -2.989 1.00 0.00 H new ATOM 0 HB2 GLU A 51 23.702 3.334 -0.224 1.00 0.00 H new ATOM 0 HB3 GLU A 51 23.332 1.625 -0.343 1.00 0.00 H new ATOM 0 HG2 GLU A 51 24.879 1.920 -2.594 1.00 0.00 H new ATOM 0 HG3 GLU A 51 25.582 3.170 -1.588 1.00 0.00 H new ATOM 715 N MET A 52 20.214 2.421 -2.119 1.00 0.00 N ATOM 716 CA MET A 52 18.979 1.611 -1.931 1.00 0.00 C ATOM 717 C MET A 52 18.041 1.834 -3.121 1.00 0.00 C ATOM 718 O MET A 52 17.967 2.926 -3.650 1.00 0.00 O ATOM 719 CB MET A 52 18.275 2.036 -0.642 1.00 0.00 C ATOM 720 CG MET A 52 19.238 1.901 0.537 1.00 0.00 C ATOM 721 SD MET A 52 18.314 1.401 2.010 1.00 0.00 S ATOM 722 CE MET A 52 19.525 0.219 2.653 1.00 0.00 C ATOM 0 H MET A 52 20.068 3.353 -2.508 1.00 0.00 H new ATOM 0 HA MET A 52 19.244 0.556 -1.865 1.00 0.00 H new ATOM 0 HB2 MET A 52 17.930 3.067 -0.727 1.00 0.00 H new ATOM 0 HB3 MET A 52 17.393 1.417 -0.477 1.00 0.00 H new ATOM 0 HG2 MET A 52 20.008 1.164 0.310 1.00 0.00 H new ATOM 0 HG3 MET A 52 19.746 2.848 0.717 1.00 0.00 H new ATOM 0 HE1 MET A 52 19.151 -0.218 3.579 1.00 0.00 H new ATOM 0 HE2 MET A 52 19.688 -0.570 1.919 1.00 0.00 H new ATOM 0 HE3 MET A 52 20.466 0.733 2.849 1.00 0.00 H new ATOM 732 N PRO A 53 17.346 0.792 -3.505 1.00 0.00 N ATOM 733 CA PRO A 53 16.398 0.845 -4.631 1.00 0.00 C ATOM 734 C PRO A 53 15.098 1.532 -4.200 1.00 0.00 C ATOM 735 O PRO A 53 14.980 2.019 -3.093 1.00 0.00 O ATOM 736 CB PRO A 53 16.152 -0.629 -4.964 1.00 0.00 C ATOM 737 CG PRO A 53 16.505 -1.427 -3.687 1.00 0.00 C ATOM 738 CD PRO A 53 17.442 -0.532 -2.855 1.00 0.00 C ATOM 0 HA PRO A 53 16.774 1.411 -5.483 1.00 0.00 H new ATOM 0 HB2 PRO A 53 15.114 -0.795 -5.251 1.00 0.00 H new ATOM 0 HB3 PRO A 53 16.770 -0.946 -5.804 1.00 0.00 H new ATOM 0 HG2 PRO A 53 15.605 -1.675 -3.124 1.00 0.00 H new ATOM 0 HG3 PRO A 53 16.992 -2.368 -3.941 1.00 0.00 H new ATOM 0 HD2 PRO A 53 17.129 -0.488 -1.812 1.00 0.00 H new ATOM 0 HD3 PRO A 53 18.465 -0.908 -2.865 1.00 0.00 H new ATOM 746 N ASP A 54 14.123 1.577 -5.066 1.00 0.00 N ATOM 747 CA ASP A 54 12.835 2.234 -4.703 1.00 0.00 C ATOM 748 C ASP A 54 11.715 1.192 -4.703 1.00 0.00 C ATOM 749 O ASP A 54 11.887 0.082 -5.166 1.00 0.00 O ATOM 750 CB ASP A 54 12.519 3.329 -5.724 1.00 0.00 C ATOM 751 CG ASP A 54 13.728 4.255 -5.871 1.00 0.00 C ATOM 752 OD1 ASP A 54 14.838 3.748 -5.886 1.00 0.00 O ATOM 753 OD2 ASP A 54 13.524 5.454 -5.963 1.00 0.00 O ATOM 0 H ASP A 54 14.162 1.188 -6.008 1.00 0.00 H new ATOM 0 HA ASP A 54 12.916 2.677 -3.710 1.00 0.00 H new ATOM 0 HB2 ASP A 54 12.271 2.882 -6.687 1.00 0.00 H new ATOM 0 HB3 ASP A 54 11.648 3.900 -5.403 1.00 0.00 H new ATOM 758 N ASP A 55 10.567 1.538 -4.187 1.00 0.00 N ATOM 759 CA ASP A 55 9.440 0.564 -4.159 1.00 0.00 C ATOM 760 C ASP A 55 8.403 0.949 -5.217 1.00 0.00 C ATOM 761 O ASP A 55 8.003 2.092 -5.324 1.00 0.00 O ATOM 762 CB ASP A 55 8.794 0.569 -2.773 1.00 0.00 C ATOM 763 CG ASP A 55 9.825 0.128 -1.733 1.00 0.00 C ATOM 764 OD1 ASP A 55 10.953 -0.133 -2.120 1.00 0.00 O ATOM 765 OD2 ASP A 55 9.471 0.058 -0.568 1.00 0.00 O ATOM 0 H ASP A 55 10.361 2.452 -3.784 1.00 0.00 H new ATOM 0 HA ASP A 55 9.818 -0.435 -4.375 1.00 0.00 H new ATOM 0 HB2 ASP A 55 8.424 1.566 -2.535 1.00 0.00 H new ATOM 0 HB3 ASP A 55 7.935 -0.102 -2.757 1.00 0.00 H new ATOM 770 N ARG A 56 7.976 0.002 -6.006 1.00 0.00 N ATOM 771 CA ARG A 56 6.976 0.295 -7.070 1.00 0.00 C ATOM 772 C ARG A 56 5.732 -0.565 -6.849 1.00 0.00 C ATOM 773 O ARG A 56 5.802 -1.778 -6.827 1.00 0.00 O ATOM 774 CB ARG A 56 7.591 -0.046 -8.429 1.00 0.00 C ATOM 775 CG ARG A 56 7.446 1.146 -9.378 1.00 0.00 C ATOM 776 CD ARG A 56 8.424 2.262 -8.996 1.00 0.00 C ATOM 777 NE ARG A 56 9.541 1.711 -8.177 1.00 0.00 N ATOM 778 CZ ARG A 56 10.770 1.801 -8.606 1.00 0.00 C ATOM 779 NH1 ARG A 56 11.211 2.929 -9.091 1.00 0.00 N ATOM 780 NH2 ARG A 56 11.556 0.761 -8.551 1.00 0.00 N ATOM 0 H ARG A 56 8.280 -0.970 -5.958 1.00 0.00 H new ATOM 0 HA ARG A 56 6.698 1.348 -7.039 1.00 0.00 H new ATOM 0 HB2 ARG A 56 8.644 -0.300 -8.308 1.00 0.00 H new ATOM 0 HB3 ARG A 56 7.098 -0.921 -8.852 1.00 0.00 H new ATOM 0 HG2 ARG A 56 7.633 0.826 -10.403 1.00 0.00 H new ATOM 0 HG3 ARG A 56 6.424 1.523 -9.343 1.00 0.00 H new ATOM 0 HD2 ARG A 56 8.821 2.731 -9.896 1.00 0.00 H new ATOM 0 HD3 ARG A 56 7.901 3.037 -8.436 1.00 0.00 H new ATOM 0 HE ARG A 56 9.345 1.264 -7.282 1.00 0.00 H new ATOM 0 HH11 ARG A 56 10.595 3.741 -9.135 1.00 0.00 H new ATOM 0 HH12 ARG A 56 12.172 2.999 -9.426 1.00 0.00 H new ATOM 0 HH21 ARG A 56 11.209 -0.121 -8.173 1.00 0.00 H new ATOM 0 HH22 ARG A 56 12.517 0.830 -8.886 1.00 0.00 H new ATOM 794 N CYS A 57 4.593 0.049 -6.685 1.00 0.00 N ATOM 795 CA CYS A 57 3.353 -0.745 -6.468 1.00 0.00 C ATOM 796 C CYS A 57 2.988 -1.470 -7.758 1.00 0.00 C ATOM 797 O CYS A 57 3.415 -1.092 -8.835 1.00 0.00 O ATOM 798 CB CYS A 57 2.203 0.179 -6.075 1.00 0.00 C ATOM 799 SG CYS A 57 2.814 1.474 -4.973 1.00 0.00 S ATOM 0 H CYS A 57 4.468 1.061 -6.692 1.00 0.00 H new ATOM 0 HA CYS A 57 3.527 -1.466 -5.669 1.00 0.00 H new ATOM 0 HB2 CYS A 57 1.761 0.625 -6.966 1.00 0.00 H new ATOM 0 HB3 CYS A 57 1.417 -0.392 -5.581 1.00 0.00 H new ATOM 804 N THR A 58 2.197 -2.504 -7.656 1.00 0.00 N ATOM 805 CA THR A 58 1.791 -3.264 -8.870 1.00 0.00 C ATOM 806 C THR A 58 0.541 -2.628 -9.478 1.00 0.00 C ATOM 807 O THR A 58 0.085 -3.019 -10.534 1.00 0.00 O ATOM 808 CB THR A 58 1.483 -4.713 -8.484 1.00 0.00 C ATOM 809 OG1 THR A 58 0.172 -4.786 -7.941 1.00 0.00 O ATOM 810 CG2 THR A 58 2.496 -5.192 -7.444 1.00 0.00 C ATOM 0 H THR A 58 1.813 -2.856 -6.779 1.00 0.00 H new ATOM 0 HA THR A 58 2.602 -3.242 -9.598 1.00 0.00 H new ATOM 0 HB THR A 58 1.547 -5.348 -9.368 1.00 0.00 H new ATOM 0 HG1 THR A 58 -0.029 -5.713 -7.694 1.00 0.00 H new ATOM 0 HG21 THR A 58 2.276 -6.224 -7.170 1.00 0.00 H new ATOM 0 HG22 THR A 58 3.501 -5.134 -7.862 1.00 0.00 H new ATOM 0 HG23 THR A 58 2.434 -4.560 -6.558 1.00 0.00 H new ATOM 818 N GLY A 59 -0.023 -1.654 -8.819 1.00 0.00 N ATOM 819 CA GLY A 59 -1.248 -1.006 -9.363 1.00 0.00 C ATOM 820 C GLY A 59 -2.476 -1.763 -8.860 1.00 0.00 C ATOM 821 O GLY A 59 -3.450 -1.178 -8.429 1.00 0.00 O ATOM 0 H GLY A 59 0.310 -1.280 -7.930 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -1.294 0.037 -9.049 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -1.224 -1.010 -10.453 1.00 0.00 H new ATOM 825 N GLN A 60 -2.431 -3.065 -8.909 1.00 0.00 N ATOM 826 CA GLN A 60 -3.587 -3.872 -8.433 1.00 0.00 C ATOM 827 C GLN A 60 -3.568 -3.926 -6.905 1.00 0.00 C ATOM 828 O GLN A 60 -4.554 -4.252 -6.274 1.00 0.00 O ATOM 829 CB GLN A 60 -3.481 -5.291 -8.995 1.00 0.00 C ATOM 830 CG GLN A 60 -3.285 -5.228 -10.512 1.00 0.00 C ATOM 831 CD GLN A 60 -2.920 -6.617 -11.037 1.00 0.00 C ATOM 832 OE1 GLN A 60 -2.311 -6.746 -12.081 1.00 0.00 O ATOM 833 NE2 GLN A 60 -3.271 -7.672 -10.352 1.00 0.00 N ATOM 0 H GLN A 60 -1.640 -3.606 -9.259 1.00 0.00 H new ATOM 0 HA GLN A 60 -4.518 -3.416 -8.771 1.00 0.00 H new ATOM 0 HB2 GLN A 60 -2.645 -5.815 -8.531 1.00 0.00 H new ATOM 0 HB3 GLN A 60 -4.383 -5.856 -8.758 1.00 0.00 H new ATOM 0 HG2 GLN A 60 -4.197 -4.874 -10.993 1.00 0.00 H new ATOM 0 HG3 GLN A 60 -2.497 -4.516 -10.758 1.00 0.00 H new ATOM 0 HE21 GLN A 60 -3.782 -7.564 -9.476 1.00 0.00 H new ATOM 0 HE22 GLN A 60 -3.034 -8.604 -10.693 1.00 0.00 H new ATOM 842 N SER A 61 -2.452 -3.612 -6.305 1.00 0.00 N ATOM 843 CA SER A 61 -2.373 -3.647 -4.817 1.00 0.00 C ATOM 844 C SER A 61 -2.485 -2.226 -4.264 1.00 0.00 C ATOM 845 O SER A 61 -1.904 -1.298 -4.790 1.00 0.00 O ATOM 846 CB SER A 61 -1.039 -4.257 -4.388 1.00 0.00 C ATOM 847 OG SER A 61 -1.284 -5.391 -3.566 1.00 0.00 O ATOM 0 H SER A 61 -1.593 -3.333 -6.780 1.00 0.00 H new ATOM 0 HA SER A 61 -3.191 -4.253 -4.427 1.00 0.00 H new ATOM 0 HB2 SER A 61 -0.460 -4.547 -5.265 1.00 0.00 H new ATOM 0 HB3 SER A 61 -0.447 -3.520 -3.845 1.00 0.00 H new ATOM 0 HG SER A 61 -0.430 -5.786 -3.290 1.00 0.00 H new ATOM 853 N ALA A 62 -3.230 -2.047 -3.208 1.00 0.00 N ATOM 854 CA ALA A 62 -3.377 -0.685 -2.623 1.00 0.00 C ATOM 855 C ALA A 62 -2.196 -0.401 -1.692 1.00 0.00 C ATOM 856 O ALA A 62 -1.747 0.721 -1.570 1.00 0.00 O ATOM 857 CB ALA A 62 -4.685 -0.608 -1.832 1.00 0.00 C ATOM 0 H ALA A 62 -3.743 -2.785 -2.725 1.00 0.00 H new ATOM 0 HA ALA A 62 -3.394 0.056 -3.423 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -4.793 0.388 -1.404 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -5.525 -0.810 -2.497 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -4.670 -1.347 -1.031 1.00 0.00 H new ATOM 863 N ASP A 63 -1.689 -1.409 -1.039 1.00 0.00 N ATOM 864 CA ASP A 63 -0.535 -1.199 -0.119 1.00 0.00 C ATOM 865 C ASP A 63 0.769 -1.305 -0.912 1.00 0.00 C ATOM 866 O ASP A 63 0.760 -1.444 -2.120 1.00 0.00 O ATOM 867 CB ASP A 63 -0.551 -2.270 0.973 1.00 0.00 C ATOM 868 CG ASP A 63 -1.740 -2.031 1.904 1.00 0.00 C ATOM 869 OD1 ASP A 63 -1.572 -1.307 2.872 1.00 0.00 O ATOM 870 OD2 ASP A 63 -2.797 -2.576 1.634 1.00 0.00 O ATOM 0 H ASP A 63 -2.024 -2.370 -1.102 1.00 0.00 H new ATOM 0 HA ASP A 63 -0.608 -0.212 0.338 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -0.620 -3.261 0.524 1.00 0.00 H new ATOM 0 HB3 ASP A 63 0.380 -2.241 1.540 1.00 0.00 H new ATOM 875 N CYS A 64 1.891 -1.244 -0.248 1.00 0.00 N ATOM 876 CA CYS A 64 3.184 -1.348 -0.976 1.00 0.00 C ATOM 877 C CYS A 64 3.973 -2.549 -0.465 1.00 0.00 C ATOM 878 O CYS A 64 4.647 -2.473 0.544 1.00 0.00 O ATOM 879 CB CYS A 64 3.995 -0.068 -0.794 1.00 0.00 C ATOM 880 SG CYS A 64 5.651 -0.313 -1.485 1.00 0.00 S ATOM 0 H CYS A 64 1.967 -1.127 0.762 1.00 0.00 H new ATOM 0 HA CYS A 64 2.982 -1.484 -2.038 1.00 0.00 H new ATOM 0 HB2 CYS A 64 3.499 0.765 -1.292 1.00 0.00 H new ATOM 0 HB3 CYS A 64 4.063 0.187 0.264 1.00 0.00 H new ATOM 885 N PRO A 65 3.855 -3.623 -1.195 1.00 0.00 N ATOM 886 CA PRO A 65 4.531 -4.884 -0.881 1.00 0.00 C ATOM 887 C PRO A 65 5.964 -4.870 -1.421 1.00 0.00 C ATOM 888 O PRO A 65 6.197 -5.103 -2.590 1.00 0.00 O ATOM 889 CB PRO A 65 3.687 -5.919 -1.621 1.00 0.00 C ATOM 890 CG PRO A 65 2.937 -5.174 -2.746 1.00 0.00 C ATOM 891 CD PRO A 65 3.019 -3.681 -2.412 1.00 0.00 C ATOM 0 HA PRO A 65 4.611 -5.079 0.188 1.00 0.00 H new ATOM 0 HB2 PRO A 65 4.318 -6.706 -2.034 1.00 0.00 H new ATOM 0 HB3 PRO A 65 2.983 -6.399 -0.941 1.00 0.00 H new ATOM 0 HG2 PRO A 65 3.390 -5.380 -3.716 1.00 0.00 H new ATOM 0 HG3 PRO A 65 1.899 -5.502 -2.803 1.00 0.00 H new ATOM 0 HD2 PRO A 65 3.466 -3.115 -3.229 1.00 0.00 H new ATOM 0 HD3 PRO A 65 2.030 -3.258 -2.235 1.00 0.00 H new ATOM 899 N ARG A 66 6.926 -4.599 -0.583 1.00 0.00 N ATOM 900 CA ARG A 66 8.337 -4.572 -1.057 1.00 0.00 C ATOM 901 C ARG A 66 9.259 -5.100 0.044 1.00 0.00 C ATOM 902 O ARG A 66 8.812 -5.630 1.041 1.00 0.00 O ATOM 903 CB ARG A 66 8.728 -3.134 -1.407 1.00 0.00 C ATOM 904 CG ARG A 66 8.724 -2.959 -2.926 1.00 0.00 C ATOM 905 CD ARG A 66 9.769 -3.887 -3.551 1.00 0.00 C ATOM 906 NE ARG A 66 9.115 -4.757 -4.569 1.00 0.00 N ATOM 907 CZ ARG A 66 9.801 -5.200 -5.588 1.00 0.00 C ATOM 908 NH1 ARG A 66 9.913 -4.472 -6.666 1.00 0.00 N ATOM 909 NH2 ARG A 66 10.371 -6.373 -5.532 1.00 0.00 N ATOM 0 H ARG A 66 6.796 -4.395 0.408 1.00 0.00 H new ATOM 0 HA ARG A 66 8.435 -5.202 -1.941 1.00 0.00 H new ATOM 0 HB2 ARG A 66 8.030 -2.434 -0.948 1.00 0.00 H new ATOM 0 HB3 ARG A 66 9.716 -2.907 -1.007 1.00 0.00 H new ATOM 0 HG2 ARG A 66 7.736 -3.186 -3.326 1.00 0.00 H new ATOM 0 HG3 ARG A 66 8.942 -1.923 -3.184 1.00 0.00 H new ATOM 0 HD2 ARG A 66 10.562 -3.300 -4.014 1.00 0.00 H new ATOM 0 HD3 ARG A 66 10.235 -4.499 -2.779 1.00 0.00 H new ATOM 0 HE ARG A 66 8.131 -5.007 -4.470 1.00 0.00 H new ATOM 0 HH11 ARG A 66 9.465 -3.557 -6.712 1.00 0.00 H new ATOM 0 HH12 ARG A 66 10.449 -4.818 -7.462 1.00 0.00 H new ATOM 0 HH21 ARG A 66 10.281 -6.944 -4.692 1.00 0.00 H new ATOM 0 HH22 ARG A 66 10.907 -6.718 -6.328 1.00 0.00 H new