USER MOD reduce.3.24.130724 H: found=0, std=0, add=440, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 431 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 58 THR OG1 : rot -100:sc= 1.19 USER MOD Set 1.2: A 61 SER OG : rot 82:sc= 1.22 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= 0.0767 K(o=0.077,f=-8.3!) USER MOD Single : A 18 THR OG1 : rot 180:sc= -0.455 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 GLN : amide:sc= 0.507 K(o=0.51,f=-3.1!) USER MOD Single : A 35 GLN : amide:sc= -0.431 X(o=-0.43,f=-0.27) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 SER OG : rot -118:sc= -0.323 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 MET CE :methyl 166:sc= -0.0159 (180deg=-0.304) USER MOD Single : A 60 GLN : amide:sc= 0.822 K(o=0.82,f=0) USER MOD Single : A 67 TYR OH : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HE2:sc= 0.939 K(o=0.94,f=-3!) USER MOD ----------------------------------------------------------------- ATOM 31 N GLU A 3 -19.459 1.482 5.587 1.00 1.00 N ATOM 32 CA GLU A 3 -18.134 1.993 5.278 1.00 1.00 C ATOM 33 C GLU A 3 -17.444 1.089 4.255 1.00 1.00 C ATOM 34 O GLU A 3 -18.020 0.101 3.804 1.00 1.00 O ATOM 35 CB GLU A 3 -17.290 2.131 6.545 1.00 1.00 C ATOM 36 CG GLU A 3 -16.794 0.766 7.025 1.00 1.00 C ATOM 37 CD GLU A 3 -16.271 0.847 8.462 1.00 1.00 C ATOM 38 OE1 GLU A 3 -17.184 0.870 9.374 1.00 1.00 O ATOM 39 OE2 GLU A 3 -15.051 0.887 8.676 1.00 1.00 O ATOM 0 HA GLU A 3 -18.241 2.987 4.843 1.00 1.00 H new ATOM 0 HB2 GLU A 3 -16.439 2.783 6.350 1.00 1.00 H new ATOM 0 HB3 GLU A 3 -17.880 2.604 7.330 1.00 1.00 H new ATOM 0 HG2 GLU A 3 -17.605 0.040 6.970 1.00 1.00 H new ATOM 0 HG3 GLU A 3 -16.002 0.410 6.366 1.00 1.00 H new ATOM 46 N CYS A 4 -16.217 1.461 3.917 1.00 1.00 N ATOM 47 CA CYS A 4 -15.420 0.665 2.999 1.00 1.00 C ATOM 48 C CYS A 4 -14.035 0.462 3.616 1.00 1.00 C ATOM 49 O CYS A 4 -13.448 1.398 4.155 1.00 1.00 O ATOM 50 CB CYS A 4 -15.338 1.313 1.614 1.00 1.00 C ATOM 51 SG CYS A 4 -16.942 1.484 0.752 1.00 1.00 S ATOM 0 H CYS A 4 -15.756 2.303 4.263 1.00 1.00 H new ATOM 0 HA CYS A 4 -15.895 -0.304 2.848 1.00 1.00 H new ATOM 0 HB2 CYS A 4 -14.889 2.301 1.716 1.00 1.00 H new ATOM 0 HB3 CYS A 4 -14.668 0.722 0.991 1.00 1.00 H new ATOM 56 N ASP A 5 -13.553 -0.769 3.518 1.00 1.00 N ATOM 57 CA ASP A 5 -12.200 -1.080 3.948 1.00 1.00 C ATOM 58 C ASP A 5 -11.215 -0.681 2.848 1.00 1.00 C ATOM 59 O ASP A 5 -10.020 -0.539 3.102 1.00 1.00 O ATOM 60 CB ASP A 5 -12.037 -2.578 4.210 1.00 1.00 C ATOM 61 CG ASP A 5 -12.710 -3.089 5.486 1.00 1.00 C ATOM 62 OD1 ASP A 5 -13.359 -2.197 6.154 1.00 1.00 O ATOM 63 OD2 ASP A 5 -12.620 -4.279 5.823 1.00 1.00 O ATOM 0 H ASP A 5 -14.076 -1.563 3.147 1.00 1.00 H new ATOM 0 HA ASP A 5 -12.003 -0.530 4.868 1.00 1.00 H new ATOM 0 HB2 ASP A 5 -12.442 -3.126 3.359 1.00 1.00 H new ATOM 0 HB3 ASP A 5 -10.973 -2.809 4.261 1.00 1.00 H new ATOM 68 N CYS A 6 -11.753 -0.514 1.649 1.00 1.00 N ATOM 69 CA CYS A 6 -10.950 -0.061 0.526 1.00 1.00 C ATOM 70 C CYS A 6 -11.465 1.312 0.089 1.00 1.00 C ATOM 71 O CYS A 6 -12.550 1.728 0.492 1.00 1.00 O ATOM 72 CB CYS A 6 -10.968 -1.070 -0.625 1.00 1.00 C ATOM 73 SG CYS A 6 -10.542 -2.784 -0.150 1.00 1.00 S ATOM 0 H CYS A 6 -12.735 -0.684 1.431 1.00 1.00 H new ATOM 0 HA CYS A 6 -9.907 0.024 0.832 1.00 1.00 H new ATOM 0 HB2 CYS A 6 -11.961 -1.069 -1.075 1.00 1.00 H new ATOM 0 HB3 CYS A 6 -10.270 -0.737 -1.393 1.00 1.00 H new ATOM 78 N SER A 7 -10.662 1.977 -0.729 1.00 1.00 N ATOM 79 CA SER A 7 -11.060 3.256 -1.292 1.00 1.00 C ATOM 80 C SER A 7 -11.967 3.034 -2.504 1.00 1.00 C ATOM 81 O SER A 7 -12.719 3.927 -2.893 1.00 1.00 O ATOM 82 CB SER A 7 -9.839 4.088 -1.687 1.00 1.00 C ATOM 83 OG SER A 7 -8.913 4.222 -0.613 1.00 1.00 O ATOM 0 H SER A 7 -9.738 1.654 -1.015 1.00 1.00 H new ATOM 0 HA SER A 7 -11.611 3.809 -0.531 1.00 1.00 H new ATOM 0 HB2 SER A 7 -9.342 3.621 -2.538 1.00 1.00 H new ATOM 0 HB3 SER A 7 -10.164 5.077 -2.011 1.00 1.00 H new ATOM 0 HG SER A 7 -8.147 4.758 -0.906 1.00 1.00 H new ATOM 89 N SER A 8 -11.866 1.840 -3.069 1.00 1.00 N ATOM 90 CA SER A 8 -12.585 1.527 -4.292 1.00 1.00 C ATOM 91 C SER A 8 -13.276 0.168 -4.159 1.00 1.00 C ATOM 92 O SER A 8 -12.775 -0.723 -3.476 1.00 1.00 O ATOM 93 CB SER A 8 -11.645 1.528 -5.498 1.00 1.00 C ATOM 94 OG SER A 8 -11.094 2.819 -5.745 1.00 1.00 O ATOM 0 H SER A 8 -11.297 1.077 -2.702 1.00 1.00 H new ATOM 0 HA SER A 8 -13.339 2.297 -4.452 1.00 1.00 H new ATOM 0 HB2 SER A 8 -10.838 0.816 -5.329 1.00 1.00 H new ATOM 0 HB3 SER A 8 -12.188 1.191 -6.381 1.00 1.00 H new ATOM 0 HG SER A 8 -10.498 2.777 -6.522 1.00 1.00 H new ATOM 100 N PRO A 9 -14.447 0.051 -4.840 1.00 1.00 N ATOM 101 CA PRO A 9 -15.121 -1.231 -4.954 1.00 1.00 C ATOM 102 C PRO A 9 -14.407 -2.140 -5.957 1.00 1.00 C ATOM 103 O PRO A 9 -14.529 -3.361 -5.891 1.00 1.00 O ATOM 104 CB PRO A 9 -16.544 -0.893 -5.368 1.00 1.00 C ATOM 105 CG PRO A 9 -16.492 0.522 -5.921 1.00 1.00 C ATOM 106 CD PRO A 9 -15.159 1.131 -5.517 1.00 1.00 C ATOM 0 HA PRO A 9 -15.115 -1.793 -4.020 1.00 1.00 H new ATOM 0 HB2 PRO A 9 -16.909 -1.593 -6.120 1.00 1.00 H new ATOM 0 HB3 PRO A 9 -17.223 -0.955 -4.518 1.00 1.00 H new ATOM 0 HG2 PRO A 9 -16.594 0.512 -7.006 1.00 1.00 H new ATOM 0 HG3 PRO A 9 -17.318 1.116 -5.529 1.00 1.00 H new ATOM 0 HD2 PRO A 9 -14.606 1.485 -6.387 1.00 1.00 H new ATOM 0 HD3 PRO A 9 -15.299 1.987 -4.857 1.00 1.00 H new ATOM 114 N GLU A 10 -13.676 -1.507 -6.862 1.00 1.00 N ATOM 115 CA GLU A 10 -12.947 -2.241 -7.883 1.00 1.00 C ATOM 116 C GLU A 10 -11.690 -2.876 -7.286 1.00 1.00 C ATOM 117 O GLU A 10 -11.067 -3.734 -7.909 1.00 1.00 O ATOM 118 CB GLU A 10 -12.596 -1.336 -9.065 1.00 1.00 C ATOM 119 CG GLU A 10 -13.859 -0.766 -9.714 1.00 1.00 C ATOM 120 CD GLU A 10 -14.745 -1.885 -10.266 1.00 1.00 C ATOM 121 OE1 GLU A 10 -14.325 -2.425 -11.359 1.00 1.00 O ATOM 122 OE2 GLU A 10 -15.782 -2.208 -9.666 1.00 1.00 O ATOM 0 H GLU A 10 -13.573 -0.493 -6.910 1.00 1.00 H new ATOM 0 HA GLU A 10 -13.590 -3.038 -8.257 1.00 1.00 H new ATOM 0 HB2 GLU A 10 -11.957 -0.520 -8.726 1.00 1.00 H new ATOM 0 HB3 GLU A 10 -12.027 -1.901 -9.803 1.00 1.00 H new ATOM 0 HG2 GLU A 10 -14.417 -0.183 -8.981 1.00 1.00 H new ATOM 0 HG3 GLU A 10 -13.583 -0.085 -10.519 1.00 1.00 H new ATOM 129 N ASN A 11 -11.355 -2.428 -6.085 1.00 1.00 N ATOM 130 CA ASN A 11 -10.254 -3.022 -5.345 1.00 1.00 C ATOM 131 C ASN A 11 -10.548 -4.504 -5.104 1.00 1.00 C ATOM 132 O ASN A 11 -11.557 -4.849 -4.491 1.00 1.00 O ATOM 133 CB ASN A 11 -10.076 -2.348 -3.984 1.00 1.00 C ATOM 134 CG ASN A 11 -8.677 -2.608 -3.420 1.00 1.00 C ATOM 135 OD1 ASN A 11 -8.228 -3.736 -3.301 1.00 1.00 O ATOM 136 ND2 ASN A 11 -8.018 -1.504 -3.082 1.00 1.00 N ATOM 0 H ASN A 11 -11.826 -1.661 -5.606 1.00 1.00 H new ATOM 0 HA ASN A 11 -9.345 -2.892 -5.932 1.00 1.00 H new ATOM 0 HB2 ASN A 11 -10.238 -1.275 -4.082 1.00 1.00 H new ATOM 0 HB3 ASN A 11 -10.827 -2.722 -3.288 1.00 1.00 H new ATOM 0 HD21 ASN A 11 -7.076 -1.570 -2.696 1.00 1.00 H new ATOM 0 HD22 ASN A 11 -8.454 -0.591 -3.208 1.00 1.00 H new ATOM 143 N PRO A 12 -9.624 -5.364 -5.612 1.00 1.00 N ATOM 144 CA PRO A 12 -9.834 -6.801 -5.567 1.00 1.00 C ATOM 145 C PRO A 12 -9.613 -7.344 -4.153 1.00 1.00 C ATOM 146 O PRO A 12 -9.896 -8.509 -3.880 1.00 1.00 O ATOM 147 CB PRO A 12 -8.859 -7.373 -6.582 1.00 1.00 C ATOM 148 CG PRO A 12 -7.819 -6.289 -6.819 1.00 1.00 C ATOM 149 CD PRO A 12 -8.359 -4.992 -6.239 1.00 1.00 C ATOM 0 HA PRO A 12 -10.857 -7.084 -5.814 1.00 1.00 H new ATOM 0 HB2 PRO A 12 -8.394 -8.285 -6.206 1.00 1.00 H new ATOM 0 HB3 PRO A 12 -9.369 -7.634 -7.509 1.00 1.00 H new ATOM 0 HG2 PRO A 12 -6.875 -6.556 -6.345 1.00 1.00 H new ATOM 0 HG3 PRO A 12 -7.620 -6.177 -7.885 1.00 1.00 H new ATOM 0 HD2 PRO A 12 -7.668 -4.565 -5.513 1.00 1.00 H new ATOM 0 HD3 PRO A 12 -8.508 -4.242 -7.016 1.00 1.00 H new ATOM 157 N CYS A 13 -9.110 -6.471 -3.291 1.00 1.00 N ATOM 158 CA CYS A 13 -8.966 -6.807 -1.885 1.00 1.00 C ATOM 159 C CYS A 13 -10.346 -6.733 -1.229 1.00 1.00 C ATOM 160 O CYS A 13 -10.562 -7.306 -0.163 1.00 1.00 O ATOM 161 CB CYS A 13 -7.952 -5.899 -1.188 1.00 1.00 C ATOM 162 SG CYS A 13 -6.267 -5.939 -1.901 1.00 1.00 S ATOM 0 H CYS A 13 -8.798 -5.532 -3.540 1.00 1.00 H new ATOM 0 HA CYS A 13 -8.574 -7.820 -1.789 1.00 1.00 H new ATOM 0 HB2 CYS A 13 -8.321 -4.874 -1.221 1.00 1.00 H new ATOM 0 HB3 CYS A 13 -7.893 -6.183 -0.137 1.00 1.00 H new ATOM 167 N CYS A 14 -11.245 -6.022 -1.895 1.00 1.00 N ATOM 168 CA CYS A 14 -12.584 -5.824 -1.366 1.00 1.00 C ATOM 169 C CYS A 14 -13.574 -6.527 -2.295 1.00 1.00 C ATOM 170 O CYS A 14 -13.344 -6.620 -3.500 1.00 1.00 O ATOM 171 CB CYS A 14 -12.913 -4.340 -1.199 1.00 1.00 C ATOM 172 SG CYS A 14 -12.319 -3.593 0.362 1.00 1.00 S ATOM 0 H CYS A 14 -11.072 -5.576 -2.796 1.00 1.00 H new ATOM 0 HA CYS A 14 -12.652 -6.257 -0.368 1.00 1.00 H new ATOM 0 HB2 CYS A 14 -12.482 -3.790 -2.036 1.00 1.00 H new ATOM 0 HB3 CYS A 14 -13.994 -4.213 -1.258 1.00 1.00 H new ATOM 177 N ASP A 15 -14.657 -7.006 -1.700 1.00 1.00 N ATOM 178 CA ASP A 15 -15.862 -7.298 -2.460 1.00 1.00 C ATOM 179 C ASP A 15 -16.503 -5.986 -2.914 1.00 1.00 C ATOM 180 O ASP A 15 -16.540 -5.015 -2.160 1.00 1.00 O ATOM 181 CB ASP A 15 -16.882 -8.052 -1.604 1.00 1.00 C ATOM 182 CG ASP A 15 -18.184 -8.415 -2.321 1.00 1.00 C ATOM 183 OD1 ASP A 15 -19.116 -7.601 -2.403 1.00 1.00 O ATOM 184 OD2 ASP A 15 -18.220 -9.606 -2.815 1.00 1.00 O ATOM 0 H ASP A 15 -14.726 -7.199 -0.701 1.00 1.00 H new ATOM 0 HA ASP A 15 -15.582 -7.914 -3.315 1.00 1.00 H new ATOM 0 HB2 ASP A 15 -16.419 -8.968 -1.237 1.00 1.00 H new ATOM 0 HB3 ASP A 15 -17.122 -7.444 -0.732 1.00 1.00 H new ATOM 189 N ALA A 16 -16.992 -6.000 -4.146 1.00 1.00 N ATOM 190 CA ALA A 16 -17.425 -4.772 -4.792 1.00 1.00 C ATOM 191 C ALA A 16 -18.702 -4.269 -4.117 1.00 1.00 C ATOM 192 O ALA A 16 -18.910 -3.063 -3.995 1.00 1.00 O ATOM 193 CB ALA A 16 -17.617 -5.024 -6.290 1.00 1.00 C ATOM 0 H ALA A 16 -17.098 -6.841 -4.713 1.00 1.00 H new ATOM 0 HA ALA A 16 -16.668 -3.995 -4.686 1.00 1.00 H new ATOM 0 HB1 ALA A 16 -17.942 -4.104 -6.775 1.00 1.00 H new ATOM 0 HB2 ALA A 16 -16.674 -5.352 -6.728 1.00 1.00 H new ATOM 0 HB3 ALA A 16 -18.372 -5.797 -6.435 1.00 1.00 H new ATOM 199 N ALA A 17 -19.525 -5.218 -3.696 1.00 1.00 N ATOM 200 CA ALA A 17 -20.867 -4.898 -3.241 1.00 1.00 C ATOM 201 C ALA A 17 -20.804 -4.399 -1.795 1.00 1.00 C ATOM 202 O ALA A 17 -21.340 -3.338 -1.478 1.00 1.00 O ATOM 203 CB ALA A 17 -21.765 -6.127 -3.394 1.00 1.00 C ATOM 0 H ALA A 17 -19.288 -6.209 -3.660 1.00 1.00 H new ATOM 0 HA ALA A 17 -21.298 -4.102 -3.847 1.00 1.00 H new ATOM 0 HB1 ALA A 17 -22.772 -5.887 -3.053 1.00 1.00 H new ATOM 0 HB2 ALA A 17 -21.799 -6.425 -4.442 1.00 1.00 H new ATOM 0 HB3 ALA A 17 -21.365 -6.946 -2.797 1.00 1.00 H new ATOM 209 N THR A 18 -20.146 -5.186 -0.959 1.00 1.00 N ATOM 210 CA THR A 18 -20.085 -4.884 0.461 1.00 1.00 C ATOM 211 C THR A 18 -18.927 -3.927 0.754 1.00 1.00 C ATOM 212 O THR A 18 -18.867 -3.329 1.826 1.00 1.00 O ATOM 213 CB THR A 18 -19.986 -6.207 1.223 1.00 1.00 C ATOM 214 OG1 THR A 18 -19.058 -6.977 0.462 1.00 1.00 O ATOM 215 CG2 THR A 18 -21.282 -7.018 1.160 1.00 1.00 C ATOM 0 H THR A 18 -19.650 -6.033 -1.237 1.00 1.00 H new ATOM 0 HA THR A 18 -20.985 -4.367 0.793 1.00 1.00 H new ATOM 0 HB THR A 18 -19.733 -6.008 2.264 1.00 1.00 H new ATOM 0 HG1 THR A 18 -18.933 -7.852 0.886 1.00 1.00 H new ATOM 0 HG21 THR A 18 -21.157 -7.947 1.717 1.00 1.00 H new ATOM 0 HG22 THR A 18 -22.095 -6.439 1.598 1.00 1.00 H new ATOM 0 HG23 THR A 18 -21.518 -7.247 0.121 1.00 1.00 H new ATOM 223 N CYS A 19 -18.036 -3.813 -0.220 1.00 1.00 N ATOM 224 CA CYS A 19 -17.039 -2.755 -0.203 1.00 1.00 C ATOM 225 C CYS A 19 -16.012 -3.081 0.883 1.00 1.00 C ATOM 226 O CYS A 19 -15.346 -2.185 1.399 1.00 1.00 O ATOM 227 CB CYS A 19 -17.678 -1.381 0.007 1.00 1.00 C ATOM 228 SG CYS A 19 -16.740 0.018 -0.708 1.00 1.00 S ATOM 0 H CYS A 19 -17.983 -4.436 -1.026 1.00 1.00 H new ATOM 0 HA CYS A 19 -16.539 -2.706 -1.170 1.00 1.00 H new ATOM 0 HB2 CYS A 19 -18.677 -1.390 -0.428 1.00 1.00 H new ATOM 0 HB3 CYS A 19 -17.798 -1.211 1.077 1.00 1.00 H new ATOM 233 N LYS A 20 -15.917 -4.365 1.196 1.00 1.00 N ATOM 234 CA LYS A 20 -15.209 -4.791 2.392 1.00 1.00 C ATOM 235 C LYS A 20 -14.374 -6.033 2.068 1.00 1.00 C ATOM 236 O LYS A 20 -14.653 -6.737 1.099 1.00 1.00 O ATOM 237 CB LYS A 20 -16.188 -4.994 3.551 1.00 1.00 C ATOM 238 CG LYS A 20 -15.712 -4.259 4.805 1.00 1.00 C ATOM 239 CD LYS A 20 -16.874 -4.007 5.768 1.00 1.00 C ATOM 240 CE LYS A 20 -17.654 -2.752 5.371 1.00 1.00 C ATOM 241 NZ LYS A 20 -18.764 -2.510 6.320 1.00 1.00 N ATOM 0 H LYS A 20 -16.318 -5.123 0.644 1.00 1.00 H new ATOM 0 HA LYS A 20 -14.517 -4.016 2.722 1.00 1.00 H new ATOM 0 HB2 LYS A 20 -17.176 -4.632 3.265 1.00 1.00 H new ATOM 0 HB3 LYS A 20 -16.289 -6.058 3.765 1.00 1.00 H new ATOM 0 HG2 LYS A 20 -14.942 -4.847 5.305 1.00 1.00 H new ATOM 0 HG3 LYS A 20 -15.256 -3.310 4.523 1.00 1.00 H new ATOM 0 HD2 LYS A 20 -17.542 -4.869 5.771 1.00 1.00 H new ATOM 0 HD3 LYS A 20 -16.492 -3.896 6.783 1.00 1.00 H new ATOM 0 HE2 LYS A 20 -16.986 -1.891 5.356 1.00 1.00 H new ATOM 0 HE3 LYS A 20 -18.049 -2.866 4.362 1.00 1.00 H new ATOM 0 HZ1 LYS A 20 -19.283 -1.655 6.036 1.00 1.00 H new ATOM 0 HZ2 LYS A 20 -19.410 -3.325 6.314 1.00 1.00 H new ATOM 0 HZ3 LYS A 20 -18.380 -2.380 7.278 1.00 1.00 H new ATOM 254 N LEU A 21 -13.368 -6.262 2.899 1.00 1.00 N ATOM 255 CA LEU A 21 -12.265 -7.126 2.517 1.00 1.00 C ATOM 256 C LEU A 21 -12.811 -8.502 2.129 1.00 1.00 C ATOM 257 O LEU A 21 -13.574 -9.106 2.882 1.00 1.00 O ATOM 258 CB LEU A 21 -11.211 -7.174 3.625 1.00 1.00 C ATOM 259 CG LEU A 21 -10.452 -5.870 3.885 1.00 1.00 C ATOM 260 CD1 LEU A 21 -9.688 -5.935 5.208 1.00 1.00 C ATOM 261 CD2 LEU A 21 -9.535 -5.527 2.709 1.00 1.00 C ATOM 0 H LEU A 21 -13.294 -5.864 3.835 1.00 1.00 H new ATOM 0 HA LEU A 21 -11.755 -6.725 1.641 1.00 1.00 H new ATOM 0 HB2 LEU A 21 -11.699 -7.478 4.551 1.00 1.00 H new ATOM 0 HB3 LEU A 21 -10.487 -7.950 3.377 1.00 1.00 H new ATOM 0 HG LEU A 21 -11.179 -5.063 3.973 1.00 1.00 H new ATOM 0 HD11 LEU A 21 -9.158 -4.996 5.368 1.00 1.00 H new ATOM 0 HD12 LEU A 21 -10.390 -6.100 6.026 1.00 1.00 H new ATOM 0 HD13 LEU A 21 -8.971 -6.755 5.174 1.00 1.00 H new ATOM 0 HD21 LEU A 21 -9.007 -4.597 2.918 1.00 1.00 H new ATOM 0 HD22 LEU A 21 -8.812 -6.330 2.565 1.00 1.00 H new ATOM 0 HD23 LEU A 21 -10.132 -5.410 1.804 1.00 1.00 H new ATOM 273 N ARG A 22 -12.400 -8.959 0.955 1.00 1.00 N ATOM 274 CA ARG A 22 -12.792 -10.276 0.486 1.00 1.00 C ATOM 275 C ARG A 22 -12.051 -11.361 1.268 1.00 1.00 C ATOM 276 O ARG A 22 -12.674 -12.180 1.943 1.00 1.00 O ATOM 277 CB ARG A 22 -12.494 -10.439 -1.006 1.00 1.00 C ATOM 278 CG ARG A 22 -13.775 -10.715 -1.795 1.00 1.00 C ATOM 279 CD ARG A 22 -13.660 -10.192 -3.229 1.00 1.00 C ATOM 280 NE ARG A 22 -12.471 -10.778 -3.887 1.00 1.00 N ATOM 281 CZ ARG A 22 -12.075 -10.474 -5.141 1.00 1.00 C ATOM 282 NH1 ARG A 22 -12.732 -9.540 -5.860 1.00 1.00 N ATOM 283 NH2 ARG A 22 -11.033 -11.105 -5.653 1.00 1.00 N ATOM 0 H ARG A 22 -11.799 -8.440 0.315 1.00 1.00 H new ATOM 0 HA ARG A 22 -13.865 -10.379 0.645 1.00 1.00 H new ATOM 0 HB2 ARG A 22 -12.017 -9.536 -1.386 1.00 1.00 H new ATOM 0 HB3 ARG A 22 -11.789 -11.258 -1.152 1.00 1.00 H new ATOM 0 HG2 ARG A 22 -13.973 -11.787 -1.810 1.00 1.00 H new ATOM 0 HG3 ARG A 22 -14.622 -10.241 -1.298 1.00 1.00 H new ATOM 0 HD2 ARG A 22 -14.559 -10.446 -3.791 1.00 1.00 H new ATOM 0 HD3 ARG A 22 -13.584 -9.105 -3.223 1.00 1.00 H new ATOM 0 HE ARG A 22 -11.917 -11.453 -3.360 1.00 1.00 H new ATOM 0 HH11 ARG A 22 -13.535 -9.057 -5.457 1.00 1.00 H new ATOM 0 HH12 ARG A 22 -12.426 -9.317 -6.807 1.00 1.00 H new ATOM 0 HH21 ARG A 22 -10.542 -11.809 -5.102 1.00 1.00 H new ATOM 0 HH22 ARG A 22 -10.720 -10.888 -6.599 1.00 1.00 H new ATOM 296 N PRO A 23 -10.697 -11.333 1.149 1.00 1.00 N ATOM 297 CA PRO A 23 -9.878 -12.424 1.652 1.00 1.00 C ATOM 298 C PRO A 23 -9.779 -12.376 3.178 1.00 1.00 C ATOM 299 O PRO A 23 -10.512 -11.632 3.829 1.00 1.00 O ATOM 300 CB PRO A 23 -8.533 -12.255 0.964 1.00 1.00 C ATOM 301 CG PRO A 23 -8.498 -10.821 0.463 1.00 1.00 C ATOM 302 CD PRO A 23 -9.911 -10.267 0.534 1.00 1.00 C ATOM 0 HA PRO A 23 -10.302 -13.404 1.434 1.00 1.00 H new ATOM 0 HB2 PRO A 23 -7.713 -12.447 1.656 1.00 1.00 H new ATOM 0 HB3 PRO A 23 -8.425 -12.959 0.139 1.00 1.00 H new ATOM 0 HG2 PRO A 23 -7.822 -10.221 1.072 1.00 1.00 H new ATOM 0 HG3 PRO A 23 -8.124 -10.783 -0.560 1.00 1.00 H new ATOM 0 HD2 PRO A 23 -9.949 -9.354 1.128 1.00 1.00 H new ATOM 0 HD3 PRO A 23 -10.289 -10.018 -0.458 1.00 1.00 H new ATOM 310 N GLY A 24 -8.866 -13.179 3.705 1.00 1.00 N ATOM 311 CA GLY A 24 -8.328 -12.930 5.032 1.00 1.00 C ATOM 312 C GLY A 24 -7.277 -11.818 4.997 1.00 1.00 C ATOM 313 O GLY A 24 -6.101 -12.061 5.265 1.00 1.00 O ATOM 0 H GLY A 24 -8.485 -14.002 3.238 1.00 1.00 H new ATOM 0 HA2 GLY A 24 -9.135 -12.651 5.709 1.00 1.00 H new ATOM 0 HA3 GLY A 24 -7.883 -13.844 5.425 1.00 1.00 H new ATOM 317 N ALA A 25 -7.738 -10.622 4.665 1.00 1.00 N ATOM 318 CA ALA A 25 -6.835 -9.506 4.443 1.00 1.00 C ATOM 319 C ALA A 25 -6.782 -8.639 5.703 1.00 1.00 C ATOM 320 O ALA A 25 -7.600 -8.802 6.608 1.00 1.00 O ATOM 321 CB ALA A 25 -7.288 -8.718 3.212 1.00 1.00 C ATOM 0 H ALA A 25 -8.726 -10.401 4.544 1.00 1.00 H new ATOM 0 HA ALA A 25 -5.825 -9.864 4.247 1.00 1.00 H new ATOM 0 HB1 ALA A 25 -6.610 -7.881 3.046 1.00 1.00 H new ATOM 0 HB2 ALA A 25 -7.279 -9.370 2.339 1.00 1.00 H new ATOM 0 HB3 ALA A 25 -8.298 -8.341 3.373 1.00 1.00 H new ATOM 327 N GLN A 26 -5.812 -7.738 5.722 1.00 1.00 N ATOM 328 CA GLN A 26 -5.741 -6.737 6.773 1.00 1.00 C ATOM 329 C GLN A 26 -6.269 -5.394 6.266 1.00 1.00 C ATOM 330 O GLN A 26 -7.029 -4.720 6.959 1.00 1.00 O ATOM 331 CB GLN A 26 -4.312 -6.599 7.303 1.00 1.00 C ATOM 332 CG GLN A 26 -3.846 -7.897 7.968 1.00 1.00 C ATOM 333 CD GLN A 26 -2.368 -7.814 8.354 1.00 1.00 C ATOM 334 OE1 GLN A 26 -1.476 -7.929 7.529 1.00 1.00 O ATOM 335 NE2 GLN A 26 -2.158 -7.610 9.652 1.00 1.00 N ATOM 0 H GLN A 26 -5.068 -7.680 5.026 1.00 1.00 H new ATOM 0 HA GLN A 26 -6.371 -7.063 7.600 1.00 1.00 H new ATOM 0 HB2 GLN A 26 -3.640 -6.344 6.484 1.00 1.00 H new ATOM 0 HB3 GLN A 26 -4.264 -5.781 8.021 1.00 1.00 H new ATOM 0 HG2 GLN A 26 -4.447 -8.091 8.856 1.00 1.00 H new ATOM 0 HG3 GLN A 26 -4.002 -8.735 7.288 1.00 1.00 H new ATOM 0 HE21 GLN A 26 -2.950 -7.523 10.289 1.00 1.00 H new ATOM 0 HE22 GLN A 26 -1.205 -7.541 10.010 1.00 1.00 H new ATOM 344 N CYS A 27 -5.846 -5.045 5.060 1.00 1.00 N ATOM 345 CA CYS A 27 -6.139 -3.731 4.514 1.00 1.00 C ATOM 346 C CYS A 27 -6.372 -3.877 3.010 1.00 1.00 C ATOM 347 O CYS A 27 -6.090 -4.927 2.433 1.00 1.00 O ATOM 348 CB CYS A 27 -5.026 -2.728 4.825 1.00 1.00 C ATOM 349 SG CYS A 27 -3.344 -3.279 4.360 1.00 1.00 S ATOM 0 H CYS A 27 -5.302 -5.650 4.445 1.00 1.00 H new ATOM 0 HA CYS A 27 -7.039 -3.332 4.983 1.00 1.00 H new ATOM 0 HB2 CYS A 27 -5.243 -1.794 4.307 1.00 1.00 H new ATOM 0 HB3 CYS A 27 -5.040 -2.511 5.893 1.00 1.00 H new ATOM 354 N GLY A 28 -6.886 -2.808 2.416 1.00 1.00 N ATOM 355 CA GLY A 28 -7.020 -2.748 0.971 1.00 1.00 C ATOM 356 C GLY A 28 -5.993 -1.790 0.364 1.00 1.00 C ATOM 357 O GLY A 28 -5.335 -2.121 -0.620 1.00 1.00 O ATOM 0 H GLY A 28 -7.214 -1.978 2.910 1.00 1.00 H new ATOM 0 HA2 GLY A 28 -6.888 -3.744 0.548 1.00 1.00 H new ATOM 0 HA3 GLY A 28 -8.026 -2.422 0.709 1.00 1.00 H new ATOM 361 N GLU A 29 -5.889 -0.620 0.977 1.00 1.00 N ATOM 362 CA GLU A 29 -5.164 0.483 0.368 1.00 1.00 C ATOM 363 C GLU A 29 -4.097 1.012 1.328 1.00 1.00 C ATOM 364 O GLU A 29 -4.177 0.787 2.535 1.00 1.00 O ATOM 365 CB GLU A 29 -6.121 1.598 -0.058 1.00 1.00 C ATOM 366 CG GLU A 29 -6.872 1.219 -1.335 1.00 1.00 C ATOM 367 CD GLU A 29 -5.909 1.072 -2.516 1.00 1.00 C ATOM 368 OE1 GLU A 29 -5.344 2.167 -2.896 1.00 1.00 O ATOM 369 OE2 GLU A 29 -5.724 -0.040 -3.030 1.00 1.00 O ATOM 0 H GLU A 29 -6.295 -0.412 1.889 1.00 1.00 H new ATOM 0 HA GLU A 29 -4.666 0.114 -0.529 1.00 1.00 H new ATOM 0 HB2 GLU A 29 -6.834 1.795 0.742 1.00 1.00 H new ATOM 0 HB3 GLU A 29 -5.562 2.519 -0.221 1.00 1.00 H new ATOM 0 HG2 GLU A 29 -7.409 0.283 -1.181 1.00 1.00 H new ATOM 0 HG3 GLU A 29 -7.618 1.981 -1.562 1.00 1.00 H new ATOM 376 N GLY A 30 -3.123 1.704 0.756 1.00 1.00 N ATOM 377 CA GLY A 30 -2.000 2.198 1.533 1.00 1.00 C ATOM 378 C GLY A 30 -0.670 1.787 0.897 1.00 1.00 C ATOM 379 O GLY A 30 -0.583 0.743 0.253 1.00 1.00 O ATOM 0 H GLY A 30 -3.089 1.934 -0.237 1.00 1.00 H new ATOM 0 HA2 GLY A 30 -2.053 3.284 1.605 1.00 1.00 H new ATOM 0 HA3 GLY A 30 -2.057 1.808 2.549 1.00 1.00 H new ATOM 383 N LEU A 31 0.332 2.631 1.098 1.00 1.00 N ATOM 384 CA LEU A 31 1.620 2.430 0.458 1.00 1.00 C ATOM 385 C LEU A 31 2.347 1.268 1.139 1.00 1.00 C ATOM 386 O LEU A 31 3.259 0.678 0.562 1.00 1.00 O ATOM 387 CB LEU A 31 2.421 3.733 0.444 1.00 1.00 C ATOM 388 CG LEU A 31 1.814 4.886 -0.357 1.00 1.00 C ATOM 389 CD1 LEU A 31 2.507 6.209 -0.027 1.00 1.00 C ATOM 390 CD2 LEU A 31 1.840 4.584 -1.857 1.00 1.00 C ATOM 0 H LEU A 31 0.277 3.456 1.696 1.00 1.00 H new ATOM 0 HA LEU A 31 1.487 2.154 -0.588 1.00 1.00 H new ATOM 0 HB2 LEU A 31 2.556 4.064 1.474 1.00 1.00 H new ATOM 0 HB3 LEU A 31 3.413 3.522 0.044 1.00 1.00 H new ATOM 0 HG LEU A 31 0.769 4.990 -0.067 1.00 1.00 H new ATOM 0 HD11 LEU A 31 2.056 7.012 -0.610 1.00 1.00 H new ATOM 0 HD12 LEU A 31 2.393 6.424 1.035 1.00 1.00 H new ATOM 0 HD13 LEU A 31 3.567 6.135 -0.271 1.00 1.00 H new ATOM 0 HD21 LEU A 31 1.403 5.419 -2.404 1.00 1.00 H new ATOM 0 HD22 LEU A 31 2.870 4.438 -2.181 1.00 1.00 H new ATOM 0 HD23 LEU A 31 1.265 3.679 -2.056 1.00 1.00 H new ATOM 402 N CYS A 32 1.915 0.974 2.357 1.00 1.00 N ATOM 403 CA CYS A 32 2.517 -0.102 3.125 1.00 1.00 C ATOM 404 C CYS A 32 1.552 -1.288 3.129 1.00 1.00 C ATOM 405 O CYS A 32 1.803 -2.295 3.788 1.00 1.00 O ATOM 406 CB CYS A 32 2.876 0.348 4.544 1.00 1.00 C ATOM 407 SG CYS A 32 3.957 -0.807 5.464 1.00 1.00 S ATOM 0 H CYS A 32 1.155 1.463 2.831 1.00 1.00 H new ATOM 0 HA CYS A 32 3.457 -0.402 2.661 1.00 1.00 H new ATOM 0 HB2 CYS A 32 3.369 1.319 4.489 1.00 1.00 H new ATOM 0 HB3 CYS A 32 1.955 0.490 5.109 1.00 1.00 H new ATOM 412 N CYS A 33 0.468 -1.130 2.384 1.00 1.00 N ATOM 413 CA CYS A 33 -0.522 -2.187 2.269 1.00 1.00 C ATOM 414 C CYS A 33 -0.207 -3.006 1.016 1.00 1.00 C ATOM 415 O CYS A 33 -0.609 -2.638 -0.088 1.00 1.00 O ATOM 416 CB CYS A 33 -1.947 -1.629 2.243 1.00 1.00 C ATOM 417 SG CYS A 33 -3.268 -2.890 2.356 1.00 1.00 S ATOM 0 H CYS A 33 0.254 -0.285 1.854 1.00 1.00 H new ATOM 0 HA CYS A 33 -0.471 -2.832 3.146 1.00 1.00 H new ATOM 0 HB2 CYS A 33 -2.062 -0.927 3.069 1.00 1.00 H new ATOM 0 HB3 CYS A 33 -2.083 -1.062 1.322 1.00 1.00 H new ATOM 422 N GLU A 34 0.509 -4.100 1.227 1.00 1.00 N ATOM 423 CA GLU A 34 0.914 -4.955 0.124 1.00 1.00 C ATOM 424 C GLU A 34 0.251 -6.328 0.246 1.00 1.00 C ATOM 425 O GLU A 34 0.241 -6.923 1.322 1.00 1.00 O ATOM 426 CB GLU A 34 2.436 -5.084 0.059 1.00 1.00 C ATOM 427 CG GLU A 34 3.105 -3.707 0.070 1.00 1.00 C ATOM 428 CD GLU A 34 2.587 -2.837 -1.077 1.00 1.00 C ATOM 429 OE1 GLU A 34 2.657 -3.246 -2.246 1.00 1.00 O ATOM 430 OE2 GLU A 34 2.097 -1.700 -0.719 1.00 1.00 O ATOM 0 H GLU A 34 0.820 -4.415 2.146 1.00 1.00 H new ATOM 0 HA GLU A 34 0.583 -4.495 -0.807 1.00 1.00 H new ATOM 0 HB2 GLU A 34 2.791 -5.671 0.906 1.00 1.00 H new ATOM 0 HB3 GLU A 34 2.720 -5.623 -0.845 1.00 1.00 H new ATOM 0 HG2 GLU A 34 2.912 -3.213 1.022 1.00 1.00 H new ATOM 0 HG3 GLU A 34 4.185 -3.823 -0.016 1.00 1.00 H new ATOM 437 N GLN A 35 -0.287 -6.792 -0.872 1.00 1.00 N ATOM 438 CA GLN A 35 -1.038 -8.036 -0.882 1.00 1.00 C ATOM 439 C GLN A 35 -2.217 -7.950 0.091 1.00 1.00 C ATOM 440 O GLN A 35 -2.569 -8.938 0.734 1.00 1.00 O ATOM 441 CB GLN A 35 -0.137 -9.225 -0.547 1.00 1.00 C ATOM 442 CG GLN A 35 -0.715 -10.526 -1.106 1.00 1.00 C ATOM 443 CD GLN A 35 -0.618 -10.557 -2.633 1.00 1.00 C ATOM 444 OE1 GLN A 35 0.431 -10.789 -3.210 1.00 1.00 O ATOM 445 NE2 GLN A 35 -1.770 -10.313 -3.252 1.00 1.00 N ATOM 0 H GLN A 35 -0.218 -6.329 -1.778 1.00 1.00 H new ATOM 0 HA GLN A 35 -1.430 -8.193 -1.887 1.00 1.00 H new ATOM 0 HB2 GLN A 35 0.858 -9.059 -0.959 1.00 1.00 H new ATOM 0 HB3 GLN A 35 -0.025 -9.308 0.534 1.00 1.00 H new ATOM 0 HG2 GLN A 35 -0.178 -11.377 -0.686 1.00 1.00 H new ATOM 0 HG3 GLN A 35 -1.757 -10.626 -0.802 1.00 1.00 H new ATOM 0 HE21 GLN A 35 -2.612 -10.126 -2.707 1.00 1.00 H new ATOM 0 HE22 GLN A 35 -1.811 -10.313 -4.271 1.00 1.00 H new ATOM 454 N CYS A 36 -2.794 -6.760 0.168 1.00 1.00 N ATOM 455 CA CYS A 36 -3.982 -6.555 0.979 1.00 1.00 C ATOM 456 C CYS A 36 -3.603 -6.766 2.446 1.00 1.00 C ATOM 457 O CYS A 36 -4.464 -7.045 3.279 1.00 1.00 O ATOM 458 CB CYS A 36 -5.126 -7.474 0.547 1.00 1.00 C ATOM 459 SG CYS A 36 -5.377 -7.591 -1.261 1.00 1.00 S ATOM 0 H CYS A 36 -2.461 -5.928 -0.318 1.00 1.00 H new ATOM 0 HA CYS A 36 -4.349 -5.538 0.842 1.00 1.00 H new ATOM 0 HB2 CYS A 36 -4.938 -8.474 0.939 1.00 1.00 H new ATOM 0 HB3 CYS A 36 -6.050 -7.121 1.006 1.00 1.00 H new ATOM 464 N LYS A 37 -2.314 -6.624 2.718 1.00 1.00 N ATOM 465 CA LYS A 37 -1.793 -6.914 4.043 1.00 1.00 C ATOM 466 C LYS A 37 -0.715 -5.888 4.398 1.00 1.00 C ATOM 467 O LYS A 37 -0.226 -5.169 3.528 1.00 1.00 O ATOM 468 CB LYS A 37 -1.309 -8.364 4.122 1.00 1.00 C ATOM 469 CG LYS A 37 -2.492 -9.333 4.190 1.00 1.00 C ATOM 470 CD LYS A 37 -2.010 -10.774 4.370 1.00 1.00 C ATOM 471 CE LYS A 37 -1.684 -11.063 5.836 1.00 1.00 C ATOM 472 NZ LYS A 37 -1.298 -12.481 6.012 1.00 1.00 N ATOM 0 H LYS A 37 -1.615 -6.312 2.044 1.00 1.00 H new ATOM 0 HA LYS A 37 -2.581 -6.822 4.791 1.00 1.00 H new ATOM 0 HB2 LYS A 37 -0.695 -8.594 3.251 1.00 1.00 H new ATOM 0 HB3 LYS A 37 -0.677 -8.493 5.001 1.00 1.00 H new ATOM 0 HG2 LYS A 37 -3.145 -9.058 5.018 1.00 1.00 H new ATOM 0 HG3 LYS A 37 -3.084 -9.255 3.278 1.00 1.00 H new ATOM 0 HD2 LYS A 37 -2.778 -11.464 4.021 1.00 1.00 H new ATOM 0 HD3 LYS A 37 -1.125 -10.945 3.756 1.00 1.00 H new ATOM 0 HE2 LYS A 37 -0.873 -10.415 6.169 1.00 1.00 H new ATOM 0 HE3 LYS A 37 -2.549 -10.836 6.459 1.00 1.00 H new ATOM 0 HZ1 LYS A 37 -1.080 -12.660 7.013 1.00 1.00 H new ATOM 0 HZ2 LYS A 37 -2.083 -13.094 5.714 1.00 1.00 H new ATOM 0 HZ3 LYS A 37 -0.459 -12.687 5.433 1.00 1.00 H new ATOM 485 N PHE A 38 -0.379 -5.850 5.679 1.00 1.00 N ATOM 486 CA PHE A 38 0.652 -4.944 6.156 1.00 1.00 C ATOM 487 C PHE A 38 2.047 -5.468 5.809 1.00 1.00 C ATOM 488 O PHE A 38 2.431 -6.554 6.242 1.00 1.00 O ATOM 489 CB PHE A 38 0.512 -4.869 7.678 1.00 1.00 C ATOM 490 CG PHE A 38 -0.589 -3.919 8.156 1.00 1.00 C ATOM 491 CD1 PHE A 38 -1.880 -4.132 7.784 1.00 1.00 C ATOM 492 CD2 PHE A 38 -0.276 -2.862 8.952 1.00 1.00 C ATOM 493 CE1 PHE A 38 -2.900 -3.251 8.227 1.00 1.00 C ATOM 494 CE2 PHE A 38 -1.297 -1.980 9.395 1.00 1.00 C ATOM 495 CZ PHE A 38 -2.588 -2.193 9.024 1.00 1.00 C ATOM 0 H PHE A 38 -0.803 -6.432 6.401 1.00 1.00 H new ATOM 0 HA PHE A 38 0.534 -3.967 5.688 1.00 1.00 H new ATOM 0 HB2 PHE A 38 0.308 -5.868 8.063 1.00 1.00 H new ATOM 0 HB3 PHE A 38 1.463 -4.550 8.105 1.00 1.00 H new ATOM 0 HD1 PHE A 38 -2.128 -4.972 7.152 1.00 1.00 H new ATOM 0 HD2 PHE A 38 0.749 -2.693 9.247 1.00 1.00 H new ATOM 0 HE1 PHE A 38 -3.925 -3.420 7.931 1.00 1.00 H new ATOM 0 HE2 PHE A 38 -1.048 -1.140 10.027 1.00 1.00 H new ATOM 0 HZ PHE A 38 -3.365 -1.523 9.362 1.00 1.00 H new ATOM 505 N SER A 39 2.766 -4.673 5.031 1.00 1.00 N ATOM 506 CA SER A 39 4.120 -5.030 4.644 1.00 1.00 C ATOM 507 C SER A 39 5.022 -5.078 5.879 1.00 1.00 C ATOM 508 O SER A 39 4.667 -4.552 6.932 1.00 1.00 O ATOM 509 CB SER A 39 4.678 -4.043 3.617 1.00 1.00 C ATOM 510 OG SER A 39 6.093 -3.910 3.718 1.00 1.00 O ATOM 0 H SER A 39 2.436 -3.783 4.658 1.00 1.00 H new ATOM 0 HA SER A 39 4.094 -6.017 4.182 1.00 1.00 H new ATOM 0 HB2 SER A 39 4.416 -4.378 2.613 1.00 1.00 H new ATOM 0 HB3 SER A 39 4.211 -3.068 3.760 1.00 1.00 H new ATOM 0 HG SER A 39 6.319 -2.983 3.941 1.00 1.00 H new ATOM 516 N ARG A 40 6.173 -5.712 5.708 1.00 1.00 N ATOM 517 CA ARG A 40 7.091 -5.909 6.817 1.00 1.00 C ATOM 518 C ARG A 40 7.808 -4.600 7.152 1.00 1.00 C ATOM 519 O ARG A 40 7.936 -3.724 6.299 1.00 1.00 O ATOM 520 CB ARG A 40 8.129 -6.983 6.488 1.00 1.00 C ATOM 521 CG ARG A 40 7.533 -8.384 6.628 1.00 1.00 C ATOM 522 CD ARG A 40 7.922 -9.014 7.967 1.00 1.00 C ATOM 523 NE ARG A 40 7.384 -8.204 9.082 1.00 1.00 N ATOM 524 CZ ARG A 40 8.121 -7.770 10.126 1.00 1.00 C ATOM 525 NH1 ARG A 40 9.238 -8.431 10.500 1.00 1.00 N ATOM 526 NH2 ARG A 40 7.735 -6.688 10.777 1.00 1.00 N ATOM 0 H ARG A 40 6.491 -6.096 4.818 1.00 1.00 H new ATOM 0 HA ARG A 40 6.507 -6.236 7.677 1.00 1.00 H new ATOM 0 HB2 ARG A 40 8.495 -6.840 5.471 1.00 1.00 H new ATOM 0 HB3 ARG A 40 8.986 -6.881 7.153 1.00 1.00 H new ATOM 0 HG2 ARG A 40 6.447 -8.331 6.549 1.00 1.00 H new ATOM 0 HG3 ARG A 40 7.882 -9.015 5.810 1.00 1.00 H new ATOM 0 HD2 ARG A 40 7.535 -10.031 8.026 1.00 1.00 H new ATOM 0 HD3 ARG A 40 9.007 -9.081 8.045 1.00 1.00 H new ATOM 0 HE ARG A 40 6.394 -7.958 9.060 1.00 1.00 H new ATOM 0 HH11 ARG A 40 9.531 -9.266 9.992 1.00 1.00 H new ATOM 0 HH12 ARG A 40 9.789 -8.095 11.290 1.00 1.00 H new ATOM 0 HH21 ARG A 40 6.891 -6.193 10.489 1.00 1.00 H new ATOM 0 HH22 ARG A 40 8.281 -6.347 11.568 1.00 1.00 H new ATOM 539 N ALA A 41 8.256 -4.509 8.395 1.00 1.00 N ATOM 540 CA ALA A 41 8.980 -3.332 8.845 1.00 1.00 C ATOM 541 C ALA A 41 10.295 -3.219 8.072 1.00 1.00 C ATOM 542 O ALA A 41 10.993 -4.213 7.879 1.00 1.00 O ATOM 543 CB ALA A 41 9.198 -3.414 10.358 1.00 1.00 C ATOM 0 H ALA A 41 8.132 -5.231 9.105 1.00 1.00 H new ATOM 0 HA ALA A 41 8.403 -2.429 8.647 1.00 1.00 H new ATOM 0 HB1 ALA A 41 9.741 -2.531 10.696 1.00 1.00 H new ATOM 0 HB2 ALA A 41 8.233 -3.461 10.863 1.00 1.00 H new ATOM 0 HB3 ALA A 41 9.775 -4.308 10.594 1.00 1.00 H new ATOM 549 N GLY A 42 10.592 -1.999 7.649 1.00 1.00 N ATOM 550 CA GLY A 42 11.898 -1.700 7.086 1.00 1.00 C ATOM 551 C GLY A 42 11.875 -1.801 5.560 1.00 1.00 C ATOM 552 O GLY A 42 12.849 -1.451 4.896 1.00 1.00 O ATOM 0 H GLY A 42 9.951 -1.206 7.685 1.00 1.00 H new ATOM 0 HA2 GLY A 42 12.205 -0.697 7.383 1.00 1.00 H new ATOM 0 HA3 GLY A 42 12.638 -2.392 7.488 1.00 1.00 H new ATOM 556 N LYS A 43 10.752 -2.283 5.048 1.00 1.00 N ATOM 557 CA LYS A 43 10.555 -2.354 3.610 1.00 1.00 C ATOM 558 C LYS A 43 10.278 -0.950 3.067 1.00 1.00 C ATOM 559 O LYS A 43 9.391 -0.255 3.559 1.00 1.00 O ATOM 560 CB LYS A 43 9.465 -3.372 3.268 1.00 1.00 C ATOM 561 CG LYS A 43 9.483 -3.715 1.777 1.00 1.00 C ATOM 562 CD LYS A 43 8.216 -4.470 1.373 1.00 1.00 C ATOM 563 CE LYS A 43 8.163 -5.848 2.036 1.00 1.00 C ATOM 564 NZ LYS A 43 7.007 -6.623 1.531 1.00 1.00 N ATOM 0 H LYS A 43 9.969 -2.628 5.603 1.00 1.00 H new ATOM 0 HA LYS A 43 11.459 -2.713 3.119 1.00 1.00 H new ATOM 0 HB2 LYS A 43 9.612 -4.279 3.855 1.00 1.00 H new ATOM 0 HB3 LYS A 43 8.489 -2.970 3.541 1.00 1.00 H new ATOM 0 HG2 LYS A 43 9.568 -2.800 1.191 1.00 1.00 H new ATOM 0 HG3 LYS A 43 10.360 -4.321 1.550 1.00 1.00 H new ATOM 0 HD2 LYS A 43 7.337 -3.891 1.658 1.00 1.00 H new ATOM 0 HD3 LYS A 43 8.186 -4.583 0.289 1.00 1.00 H new ATOM 0 HE2 LYS A 43 9.087 -6.390 1.836 1.00 1.00 H new ATOM 0 HE3 LYS A 43 8.088 -5.735 3.118 1.00 1.00 H new ATOM 0 HZ1 LYS A 43 6.986 -7.555 1.991 1.00 1.00 H new ATOM 0 HZ2 LYS A 43 6.127 -6.112 1.744 1.00 1.00 H new ATOM 0 HZ3 LYS A 43 7.095 -6.747 0.502 1.00 1.00 H new ATOM 577 N ILE A 44 11.054 -0.577 2.060 1.00 1.00 N ATOM 578 CA ILE A 44 10.982 0.770 1.520 1.00 1.00 C ATOM 579 C ILE A 44 9.616 0.978 0.862 1.00 1.00 C ATOM 580 O ILE A 44 9.244 0.243 -0.050 1.00 1.00 O ATOM 581 CB ILE A 44 12.162 1.036 0.584 1.00 1.00 C ATOM 582 CG1 ILE A 44 13.378 1.541 1.364 1.00 1.00 C ATOM 583 CG2 ILE A 44 11.765 1.993 -0.542 1.00 1.00 C ATOM 584 CD1 ILE A 44 13.962 0.435 2.244 1.00 1.00 C ATOM 0 H ILE A 44 11.735 -1.184 1.604 1.00 1.00 H new ATOM 0 HA ILE A 44 11.067 1.506 2.319 1.00 1.00 H new ATOM 0 HB ILE A 44 12.447 0.093 0.118 1.00 1.00 H new ATOM 0 HG12 ILE A 44 14.138 1.897 0.669 1.00 1.00 H new ATOM 0 HG13 ILE A 44 13.090 2.390 1.984 1.00 1.00 H new ATOM 0 HG21 ILE A 44 12.622 2.165 -1.193 1.00 1.00 H new ATOM 0 HG22 ILE A 44 10.952 1.556 -1.121 1.00 1.00 H new ATOM 0 HG23 ILE A 44 11.438 2.941 -0.115 1.00 1.00 H new ATOM 0 HD11 ILE A 44 14.825 0.820 2.787 1.00 1.00 H new ATOM 0 HD12 ILE A 44 13.207 0.098 2.954 1.00 1.00 H new ATOM 0 HD13 ILE A 44 14.271 -0.402 1.619 1.00 1.00 H new ATOM 596 N CYS A 45 8.907 1.985 1.352 1.00 1.00 N ATOM 597 CA CYS A 45 7.568 2.265 0.862 1.00 1.00 C ATOM 598 C CYS A 45 7.678 3.250 -0.303 1.00 1.00 C ATOM 599 O CYS A 45 6.905 3.178 -1.256 1.00 1.00 O ATOM 600 CB CYS A 45 6.658 2.794 1.973 1.00 1.00 C ATOM 601 SG CYS A 45 7.115 4.445 2.616 1.00 1.00 S ATOM 0 H CYS A 45 9.235 2.617 2.083 1.00 1.00 H new ATOM 0 HA CYS A 45 7.106 1.342 0.513 1.00 1.00 H new ATOM 0 HB2 CYS A 45 5.636 2.836 1.597 1.00 1.00 H new ATOM 0 HB3 CYS A 45 6.665 2.083 2.799 1.00 1.00 H new ATOM 606 N ARG A 46 8.647 4.147 -0.188 1.00 1.00 N ATOM 607 CA ARG A 46 8.741 5.268 -1.107 1.00 1.00 C ATOM 608 C ARG A 46 10.201 5.526 -1.482 1.00 1.00 C ATOM 609 O ARG A 46 11.088 5.447 -0.633 1.00 1.00 O ATOM 610 CB ARG A 46 8.148 6.538 -0.491 1.00 1.00 C ATOM 611 CG ARG A 46 7.809 7.566 -1.571 1.00 1.00 C ATOM 612 CD ARG A 46 7.191 8.823 -0.957 1.00 1.00 C ATOM 613 NE ARG A 46 5.798 8.550 -0.539 1.00 1.00 N ATOM 614 CZ ARG A 46 5.384 8.523 0.745 1.00 1.00 C ATOM 615 NH1 ARG A 46 6.267 8.311 1.745 1.00 1.00 N ATOM 616 NH2 ARG A 46 4.104 8.708 1.010 1.00 1.00 N ATOM 0 H ARG A 46 9.373 4.120 0.528 1.00 1.00 H new ATOM 0 HA ARG A 46 8.172 5.012 -2.001 1.00 1.00 H new ATOM 0 HB2 ARG A 46 7.249 6.287 0.072 1.00 1.00 H new ATOM 0 HB3 ARG A 46 8.857 6.969 0.216 1.00 1.00 H new ATOM 0 HG2 ARG A 46 8.712 7.832 -2.121 1.00 1.00 H new ATOM 0 HG3 ARG A 46 7.115 7.129 -2.289 1.00 1.00 H new ATOM 0 HD2 ARG A 46 7.780 9.146 -0.099 1.00 1.00 H new ATOM 0 HD3 ARG A 46 7.209 9.638 -1.681 1.00 1.00 H new ATOM 0 HE ARG A 46 5.107 8.371 -1.268 1.00 1.00 H new ATOM 0 HH11 ARG A 46 7.254 8.170 1.532 1.00 1.00 H new ATOM 0 HH12 ARG A 46 5.946 8.292 2.713 1.00 1.00 H new ATOM 0 HH21 ARG A 46 3.444 8.868 0.249 1.00 1.00 H new ATOM 0 HH22 ARG A 46 3.775 8.690 1.975 1.00 1.00 H new ATOM 629 N ILE A 47 10.408 5.830 -2.755 1.00 1.00 N ATOM 630 CA ILE A 47 11.748 6.078 -3.257 1.00 1.00 C ATOM 631 C ILE A 47 12.144 7.525 -2.951 1.00 1.00 C ATOM 632 O ILE A 47 11.352 8.444 -3.153 1.00 1.00 O ATOM 633 CB ILE A 47 11.840 5.717 -4.741 1.00 1.00 C ATOM 634 CG1 ILE A 47 11.610 4.219 -4.955 1.00 1.00 C ATOM 635 CG2 ILE A 47 13.169 6.183 -5.338 1.00 1.00 C ATOM 636 CD1 ILE A 47 10.198 3.952 -5.483 1.00 1.00 C ATOM 0 H ILE A 47 9.669 5.910 -3.454 1.00 1.00 H new ATOM 0 HA ILE A 47 12.469 5.436 -2.751 1.00 1.00 H new ATOM 0 HB ILE A 47 11.047 6.245 -5.271 1.00 1.00 H new ATOM 0 HG12 ILE A 47 12.345 3.831 -5.660 1.00 1.00 H new ATOM 0 HG13 ILE A 47 11.758 3.687 -4.015 1.00 1.00 H new ATOM 0 HG21 ILE A 47 13.208 5.914 -6.393 1.00 1.00 H new ATOM 0 HG22 ILE A 47 13.254 7.265 -5.236 1.00 1.00 H new ATOM 0 HG23 ILE A 47 13.993 5.703 -4.810 1.00 1.00 H new ATOM 0 HD11 ILE A 47 10.060 2.880 -5.627 1.00 1.00 H new ATOM 0 HD12 ILE A 47 9.465 4.319 -4.764 1.00 1.00 H new ATOM 0 HD13 ILE A 47 10.062 4.466 -6.434 1.00 1.00 H new ATOM 648 N PRO A 48 13.401 7.685 -2.457 1.00 1.00 N ATOM 649 CA PRO A 48 13.951 9.010 -2.229 1.00 1.00 C ATOM 650 C PRO A 48 14.349 9.674 -3.550 1.00 1.00 C ATOM 651 O PRO A 48 14.931 9.030 -4.421 1.00 1.00 O ATOM 652 CB PRO A 48 15.131 8.790 -1.297 1.00 1.00 C ATOM 653 CG PRO A 48 15.482 7.315 -1.408 1.00 1.00 C ATOM 654 CD PRO A 48 14.327 6.614 -2.104 1.00 1.00 C ATOM 0 HA PRO A 48 13.229 9.694 -1.783 1.00 1.00 H new ATOM 0 HB2 PRO A 48 15.977 9.415 -1.584 1.00 1.00 H new ATOM 0 HB3 PRO A 48 14.873 9.054 -0.271 1.00 1.00 H new ATOM 0 HG2 PRO A 48 16.405 7.183 -1.973 1.00 1.00 H new ATOM 0 HG3 PRO A 48 15.649 6.887 -0.420 1.00 1.00 H new ATOM 0 HD2 PRO A 48 14.666 6.076 -2.989 1.00 1.00 H new ATOM 0 HD3 PRO A 48 13.855 5.883 -1.448 1.00 1.00 H new ATOM 662 N ARG A 49 14.017 10.952 -3.655 1.00 1.00 N ATOM 663 CA ARG A 49 14.511 11.764 -4.755 1.00 1.00 C ATOM 664 C ARG A 49 15.987 12.106 -4.542 1.00 1.00 C ATOM 665 O ARG A 49 16.310 13.148 -3.976 1.00 1.00 O ATOM 666 CB ARG A 49 13.708 13.060 -4.886 1.00 1.00 C ATOM 667 CG ARG A 49 14.014 13.763 -6.209 1.00 1.00 C ATOM 668 CD ARG A 49 13.409 15.169 -6.236 1.00 1.00 C ATOM 669 NE ARG A 49 11.933 15.085 -6.185 1.00 1.00 N ATOM 670 CZ ARG A 49 11.152 14.814 -7.252 1.00 1.00 C ATOM 671 NH1 ARG A 49 11.704 14.566 -8.459 1.00 1.00 N ATOM 672 NH2 ARG A 49 9.841 14.794 -7.098 1.00 1.00 N ATOM 0 H ARG A 49 13.413 11.445 -2.998 1.00 1.00 H new ATOM 0 HA ARG A 49 14.398 11.185 -5.672 1.00 1.00 H new ATOM 0 HB2 ARG A 49 12.642 12.839 -4.825 1.00 1.00 H new ATOM 0 HB3 ARG A 49 13.944 13.724 -4.054 1.00 1.00 H new ATOM 0 HG2 ARG A 49 15.093 13.825 -6.351 1.00 1.00 H new ATOM 0 HG3 ARG A 49 13.617 13.176 -7.037 1.00 1.00 H new ATOM 0 HD2 ARG A 49 13.778 15.749 -5.390 1.00 1.00 H new ATOM 0 HD3 ARG A 49 13.721 15.691 -7.141 1.00 1.00 H new ATOM 0 HE ARG A 49 11.476 15.242 -5.286 1.00 1.00 H new ATOM 0 HH11 ARG A 49 12.718 14.583 -8.569 1.00 1.00 H new ATOM 0 HH12 ARG A 49 11.107 14.362 -9.261 1.00 1.00 H new ATOM 0 HH21 ARG A 49 9.432 14.982 -6.183 1.00 1.00 H new ATOM 0 HH22 ARG A 49 9.237 14.591 -7.894 1.00 1.00 H new ATOM 685 N GLY A 50 16.842 11.208 -5.007 1.00 1.00 N ATOM 686 CA GLY A 50 18.269 11.479 -5.037 1.00 1.00 C ATOM 687 C GLY A 50 18.863 11.452 -3.627 1.00 1.00 C ATOM 688 O GLY A 50 19.365 10.422 -3.182 1.00 1.00 O ATOM 0 H GLY A 50 16.574 10.292 -5.366 1.00 1.00 H new ATOM 0 HA2 GLY A 50 18.770 10.739 -5.661 1.00 1.00 H new ATOM 0 HA3 GLY A 50 18.448 12.453 -5.492 1.00 1.00 H new ATOM 692 N ASP A 51 18.784 12.596 -2.965 1.00 1.00 N ATOM 693 CA ASP A 51 19.641 12.859 -1.821 1.00 1.00 C ATOM 694 C ASP A 51 18.839 12.658 -0.533 1.00 1.00 C ATOM 695 O ASP A 51 19.355 12.873 0.563 1.00 1.00 O ATOM 696 CB ASP A 51 20.156 14.300 -1.838 1.00 1.00 C ATOM 697 CG ASP A 51 21.230 14.614 -0.794 1.00 1.00 C ATOM 698 OD1 ASP A 51 22.366 14.034 -0.989 1.00 1.00 O ATOM 699 OD2 ASP A 51 20.993 15.374 0.157 1.00 1.00 O ATOM 0 H ASP A 51 18.140 13.352 -3.198 1.00 1.00 H new ATOM 0 HA ASP A 51 20.487 12.174 -1.868 1.00 1.00 H new ATOM 0 HB2 ASP A 51 20.559 14.515 -2.828 1.00 1.00 H new ATOM 0 HB3 ASP A 51 19.313 14.973 -1.684 1.00 1.00 H new ATOM 704 N MET A 52 17.592 12.247 -0.708 1.00 1.00 N ATOM 705 CA MET A 52 16.714 12.016 0.427 1.00 1.00 C ATOM 706 C MET A 52 16.958 10.633 1.034 1.00 1.00 C ATOM 707 O MET A 52 17.489 9.744 0.370 1.00 1.00 O ATOM 708 CB MET A 52 15.256 12.126 -0.025 1.00 1.00 C ATOM 709 CG MET A 52 14.852 13.587 -0.220 1.00 1.00 C ATOM 710 SD MET A 52 13.271 13.679 -1.044 1.00 1.00 S ATOM 711 CE MET A 52 12.206 13.090 0.263 1.00 1.00 C ATOM 0 H MET A 52 17.168 12.068 -1.618 1.00 1.00 H new ATOM 0 HA MET A 52 16.925 12.769 1.187 1.00 1.00 H new ATOM 0 HB2 MET A 52 15.118 11.579 -0.958 1.00 1.00 H new ATOM 0 HB3 MET A 52 14.606 11.661 0.716 1.00 1.00 H new ATOM 0 HG2 MET A 52 14.798 14.090 0.746 1.00 1.00 H new ATOM 0 HG3 MET A 52 15.609 14.107 -0.808 1.00 1.00 H new ATOM 0 HE1 MET A 52 11.168 13.313 0.015 1.00 1.00 H new ATOM 0 HE2 MET A 52 12.329 12.013 0.375 1.00 1.00 H new ATOM 0 HE3 MET A 52 12.470 13.584 1.198 1.00 1.00 H new ATOM 721 N PRO A 53 16.547 10.491 2.323 1.00 1.00 N ATOM 722 CA PRO A 53 16.428 9.175 2.930 1.00 1.00 C ATOM 723 C PRO A 53 15.185 8.447 2.416 1.00 1.00 C ATOM 724 O PRO A 53 14.152 9.068 2.174 1.00 1.00 O ATOM 725 CB PRO A 53 16.389 9.435 4.427 1.00 1.00 C ATOM 726 CG PRO A 53 16.021 10.902 4.586 1.00 1.00 C ATOM 727 CD PRO A 53 16.188 11.574 3.234 1.00 1.00 C ATOM 0 HA PRO A 53 17.258 8.516 2.676 1.00 1.00 H new ATOM 0 HB2 PRO A 53 15.656 8.793 4.916 1.00 1.00 H new ATOM 0 HB3 PRO A 53 17.355 9.223 4.886 1.00 1.00 H new ATOM 0 HG2 PRO A 53 14.994 11.002 4.938 1.00 1.00 H new ATOM 0 HG3 PRO A 53 16.660 11.377 5.330 1.00 1.00 H new ATOM 0 HD2 PRO A 53 15.268 12.066 2.920 1.00 1.00 H new ATOM 0 HD3 PRO A 53 16.964 12.339 3.265 1.00 1.00 H new ATOM 735 N ASP A 54 15.325 7.137 2.267 1.00 1.00 N ATOM 736 CA ASP A 54 14.203 6.305 1.869 1.00 1.00 C ATOM 737 C ASP A 54 13.192 6.235 3.015 1.00 1.00 C ATOM 738 O ASP A 54 13.576 6.179 4.183 1.00 1.00 O ATOM 739 CB ASP A 54 14.659 4.880 1.553 1.00 1.00 C ATOM 740 CG ASP A 54 15.435 4.186 2.674 1.00 1.00 C ATOM 741 OD1 ASP A 54 16.694 4.464 2.720 1.00 1.00 O ATOM 742 OD2 ASP A 54 14.866 3.418 3.464 1.00 1.00 O ATOM 0 H ASP A 54 16.199 6.632 2.415 1.00 1.00 H new ATOM 0 HA ASP A 54 13.756 6.747 0.978 1.00 1.00 H new ATOM 0 HB2 ASP A 54 13.782 4.279 1.312 1.00 1.00 H new ATOM 0 HB3 ASP A 54 15.284 4.904 0.660 1.00 1.00 H new ATOM 747 N ASP A 55 11.921 6.240 2.642 1.00 1.00 N ATOM 748 CA ASP A 55 10.854 6.086 3.617 1.00 1.00 C ATOM 749 C ASP A 55 10.505 4.602 3.753 1.00 1.00 C ATOM 750 O ASP A 55 10.481 3.873 2.764 1.00 1.00 O ATOM 751 CB ASP A 55 9.594 6.831 3.176 1.00 1.00 C ATOM 752 CG ASP A 55 9.800 8.308 2.837 1.00 1.00 C ATOM 753 OD1 ASP A 55 10.721 8.668 2.088 1.00 1.00 O ATOM 754 OD2 ASP A 55 8.957 9.117 3.383 1.00 1.00 O ATOM 0 H ASP A 55 11.606 6.348 1.678 1.00 1.00 H new ATOM 0 HA ASP A 55 11.201 6.496 4.566 1.00 1.00 H new ATOM 0 HB2 ASP A 55 9.180 6.328 2.302 1.00 1.00 H new ATOM 0 HB3 ASP A 55 8.850 6.756 3.969 1.00 1.00 H new ATOM 759 N ARG A 56 10.241 4.200 4.988 1.00 1.00 N ATOM 760 CA ARG A 56 10.219 2.787 5.326 1.00 1.00 C ATOM 761 C ARG A 56 8.863 2.406 5.924 1.00 1.00 C ATOM 762 O ARG A 56 8.170 3.252 6.488 1.00 1.00 O ATOM 763 CB ARG A 56 11.325 2.441 6.325 1.00 1.00 C ATOM 764 CG ARG A 56 12.708 2.599 5.689 1.00 1.00 C ATOM 765 CD ARG A 56 13.813 2.432 6.733 1.00 1.00 C ATOM 766 NE ARG A 56 15.139 2.459 6.075 1.00 1.00 N ATOM 767 CZ ARG A 56 16.312 2.315 6.728 1.00 1.00 C ATOM 768 NH1 ARG A 56 16.334 2.160 8.069 1.00 1.00 N ATOM 769 NH2 ARG A 56 17.435 2.327 6.036 1.00 1.00 N ATOM 0 H ARG A 56 10.041 4.828 5.766 1.00 1.00 H new ATOM 0 HA ARG A 56 10.387 2.224 4.408 1.00 1.00 H new ATOM 0 HB2 ARG A 56 11.246 3.088 7.198 1.00 1.00 H new ATOM 0 HB3 ARG A 56 11.197 1.417 6.675 1.00 1.00 H new ATOM 0 HG2 ARG A 56 12.835 1.860 4.898 1.00 1.00 H new ATOM 0 HG3 ARG A 56 12.788 3.581 5.223 1.00 1.00 H new ATOM 0 HD2 ARG A 56 13.749 3.229 7.473 1.00 1.00 H new ATOM 0 HD3 ARG A 56 13.682 1.491 7.266 1.00 1.00 H new ATOM 0 HE ARG A 56 15.168 2.595 5.065 1.00 1.00 H new ATOM 0 HH11 ARG A 56 15.461 2.151 8.596 1.00 1.00 H new ATOM 0 HH12 ARG A 56 17.224 2.052 8.555 1.00 1.00 H new ATOM 0 HH21 ARG A 56 17.409 2.444 5.023 1.00 1.00 H new ATOM 0 HH22 ARG A 56 18.330 2.219 6.514 1.00 1.00 H new ATOM 782 N CYS A 57 8.526 1.133 5.781 1.00 1.00 N ATOM 783 CA CYS A 57 7.368 0.584 6.465 1.00 1.00 C ATOM 784 C CYS A 57 7.722 0.404 7.942 1.00 1.00 C ATOM 785 O CYS A 57 8.894 0.263 8.290 1.00 1.00 O ATOM 786 CB CYS A 57 6.901 -0.725 5.826 1.00 1.00 C ATOM 787 SG CYS A 57 5.748 -0.524 4.419 1.00 1.00 S ATOM 0 H CYS A 57 9.035 0.466 5.201 1.00 1.00 H new ATOM 0 HA CYS A 57 6.529 1.274 6.376 1.00 1.00 H new ATOM 0 HB2 CYS A 57 7.776 -1.278 5.484 1.00 1.00 H new ATOM 0 HB3 CYS A 57 6.417 -1.333 6.590 1.00 1.00 H new ATOM 792 N THR A 58 6.690 0.414 8.772 1.00 1.00 N ATOM 793 CA THR A 58 6.877 0.235 10.202 1.00 1.00 C ATOM 794 C THR A 58 6.496 -1.187 10.617 1.00 1.00 C ATOM 795 O THR A 58 6.848 -1.634 11.707 1.00 1.00 O ATOM 796 CB THR A 58 6.068 1.316 10.923 1.00 1.00 C ATOM 797 OG1 THR A 58 4.941 1.528 10.077 1.00 1.00 O ATOM 798 CG2 THR A 58 6.781 2.670 10.938 1.00 1.00 C ATOM 0 H THR A 58 5.721 0.543 8.482 1.00 1.00 H new ATOM 0 HA THR A 58 7.924 0.351 10.481 1.00 1.00 H new ATOM 0 HB THR A 58 5.870 0.998 11.947 1.00 1.00 H new ATOM 0 HG1 THR A 58 5.085 2.332 9.536 1.00 1.00 H new ATOM 0 HG21 THR A 58 6.164 3.400 11.461 1.00 1.00 H new ATOM 0 HG22 THR A 58 7.739 2.571 11.449 1.00 1.00 H new ATOM 0 HG23 THR A 58 6.949 3.004 9.914 1.00 1.00 H new ATOM 806 N GLY A 59 5.782 -1.858 9.724 1.00 1.00 N ATOM 807 CA GLY A 59 5.164 -3.128 10.063 1.00 1.00 C ATOM 808 C GLY A 59 3.905 -2.917 10.907 1.00 1.00 C ATOM 809 O GLY A 59 3.275 -3.881 11.340 1.00 1.00 O ATOM 0 H GLY A 59 5.618 -1.546 8.767 1.00 1.00 H new ATOM 0 HA2 GLY A 59 4.909 -3.667 9.151 1.00 1.00 H new ATOM 0 HA3 GLY A 59 5.874 -3.747 10.611 1.00 1.00 H new ATOM 813 N GLN A 60 3.577 -1.651 11.115 1.00 1.00 N ATOM 814 CA GLN A 60 2.540 -1.294 12.069 1.00 1.00 C ATOM 815 C GLN A 60 1.495 -0.395 11.406 1.00 1.00 C ATOM 816 O GLN A 60 0.595 0.114 12.073 1.00 1.00 O ATOM 817 CB GLN A 60 3.140 -0.618 13.303 1.00 1.00 C ATOM 818 CG GLN A 60 3.923 -1.623 14.151 1.00 1.00 C ATOM 819 CD GLN A 60 4.980 -0.915 15.003 1.00 1.00 C ATOM 820 OE1 GLN A 60 4.738 -0.508 16.127 1.00 1.00 O ATOM 821 NE2 GLN A 60 6.162 -0.791 14.405 1.00 1.00 N ATOM 0 H GLN A 60 4.010 -0.859 10.640 1.00 1.00 H new ATOM 0 HA GLN A 60 2.047 -2.209 12.399 1.00 1.00 H new ATOM 0 HB2 GLN A 60 3.799 0.194 12.994 1.00 1.00 H new ATOM 0 HB3 GLN A 60 2.345 -0.173 13.901 1.00 1.00 H new ATOM 0 HG2 GLN A 60 3.237 -2.171 14.797 1.00 1.00 H new ATOM 0 HG3 GLN A 60 4.404 -2.355 13.502 1.00 1.00 H new ATOM 0 HE21 GLN A 60 6.297 -1.155 13.462 1.00 1.00 H new ATOM 0 HE22 GLN A 60 6.933 -0.332 14.890 1.00 1.00 H new ATOM 830 N SER A 61 1.647 -0.227 10.100 1.00 1.00 N ATOM 831 CA SER A 61 0.888 0.781 9.382 1.00 1.00 C ATOM 832 C SER A 61 0.533 0.272 7.983 1.00 1.00 C ATOM 833 O SER A 61 1.320 -0.440 7.360 1.00 1.00 O ATOM 834 CB SER A 61 1.669 2.094 9.286 1.00 1.00 C ATOM 835 OG SER A 61 2.407 2.364 10.474 1.00 1.00 O ATOM 0 H SER A 61 2.285 -0.773 9.521 1.00 1.00 H new ATOM 0 HA SER A 61 -0.031 0.975 9.935 1.00 1.00 H new ATOM 0 HB2 SER A 61 2.352 2.048 8.438 1.00 1.00 H new ATOM 0 HB3 SER A 61 0.977 2.914 9.095 1.00 1.00 H new ATOM 0 HG SER A 61 3.250 1.864 10.456 1.00 1.00 H new ATOM 841 N ALA A 62 -0.651 0.656 7.531 1.00 1.00 N ATOM 842 CA ALA A 62 -1.077 0.333 6.179 1.00 1.00 C ATOM 843 C ALA A 62 -0.643 1.454 5.232 1.00 1.00 C ATOM 844 O ALA A 62 -0.186 1.190 4.121 1.00 1.00 O ATOM 845 CB ALA A 62 -2.589 0.107 6.161 1.00 1.00 C ATOM 0 H ALA A 62 -1.329 1.188 8.076 1.00 1.00 H new ATOM 0 HA ALA A 62 -0.606 -0.589 5.837 1.00 1.00 H new ATOM 0 HB1 ALA A 62 -2.909 -0.135 5.147 1.00 1.00 H new ATOM 0 HB2 ALA A 62 -2.842 -0.717 6.828 1.00 1.00 H new ATOM 0 HB3 ALA A 62 -3.096 1.012 6.495 1.00 1.00 H new ATOM 851 N ASP A 63 -0.804 2.681 5.705 1.00 1.00 N ATOM 852 CA ASP A 63 -0.211 3.824 5.035 1.00 1.00 C ATOM 853 C ASP A 63 1.173 4.097 5.627 1.00 1.00 C ATOM 854 O ASP A 63 1.386 3.918 6.827 1.00 1.00 O ATOM 855 CB ASP A 63 -1.063 5.080 5.229 1.00 1.00 C ATOM 856 CG ASP A 63 -2.481 4.992 4.663 1.00 1.00 C ATOM 857 OD1 ASP A 63 -2.692 5.107 3.446 1.00 1.00 O ATOM 858 OD2 ASP A 63 -3.407 4.794 5.539 1.00 1.00 O ATOM 0 H ASP A 63 -1.337 2.908 6.545 1.00 1.00 H new ATOM 0 HA ASP A 63 -0.145 3.593 3.972 1.00 1.00 H new ATOM 0 HB2 ASP A 63 -1.126 5.297 6.295 1.00 1.00 H new ATOM 0 HB3 ASP A 63 -0.553 5.923 4.762 1.00 1.00 H new ATOM 863 N CYS A 64 2.080 4.525 4.761 1.00 1.00 N ATOM 864 CA CYS A 64 3.457 4.749 5.167 1.00 1.00 C ATOM 865 C CYS A 64 3.509 6.027 6.006 1.00 1.00 C ATOM 866 O CYS A 64 2.980 7.062 5.601 1.00 1.00 O ATOM 867 CB CYS A 64 4.397 4.818 3.963 1.00 1.00 C ATOM 868 SG CYS A 64 6.177 4.685 4.370 1.00 1.00 S ATOM 0 H CYS A 64 1.888 4.723 3.779 1.00 1.00 H new ATOM 0 HA CYS A 64 3.803 3.908 5.767 1.00 1.00 H new ATOM 0 HB2 CYS A 64 4.136 4.018 3.270 1.00 1.00 H new ATOM 0 HB3 CYS A 64 4.227 5.760 3.441 1.00 1.00 H new ATOM 873 N PRO A 65 4.168 5.912 7.190 1.00 1.00 N ATOM 874 CA PRO A 65 4.482 7.084 7.989 1.00 1.00 C ATOM 875 C PRO A 65 5.644 7.869 7.378 1.00 1.00 C ATOM 876 O PRO A 65 5.431 8.863 6.685 1.00 1.00 O ATOM 877 CB PRO A 65 4.793 6.543 9.375 1.00 1.00 C ATOM 878 CG PRO A 65 5.097 5.066 9.187 1.00 1.00 C ATOM 879 CD PRO A 65 4.631 4.667 7.796 1.00 1.00 C ATOM 0 HA PRO A 65 3.659 7.798 8.030 1.00 1.00 H new ATOM 0 HB2 PRO A 65 5.643 7.064 9.816 1.00 1.00 H new ATOM 0 HB3 PRO A 65 3.948 6.685 10.049 1.00 1.00 H new ATOM 0 HG2 PRO A 65 6.165 4.879 9.300 1.00 1.00 H new ATOM 0 HG3 PRO A 65 4.587 4.472 9.945 1.00 1.00 H new ATOM 0 HD2 PRO A 65 5.442 4.223 7.219 1.00 1.00 H new ATOM 0 HD3 PRO A 65 3.831 3.928 7.843 1.00 1.00 H new ATOM 887 N ARG A 66 6.849 7.393 7.657 1.00 1.00 N ATOM 888 CA ARG A 66 8.042 8.002 7.094 1.00 1.00 C ATOM 889 C ARG A 66 9.258 7.101 7.327 1.00 1.00 C ATOM 890 O ARG A 66 9.857 6.604 6.374 1.00 1.00 O ATOM 891 CB ARG A 66 8.308 9.374 7.716 1.00 1.00 C ATOM 892 CG ARG A 66 8.816 10.363 6.666 1.00 1.00 C ATOM 893 CD ARG A 66 10.215 9.978 6.181 1.00 1.00 C ATOM 894 NE ARG A 66 10.730 11.007 5.250 1.00 1.00 N ATOM 895 CZ ARG A 66 11.762 10.811 4.402 1.00 1.00 C ATOM 896 NH1 ARG A 66 12.461 9.656 4.427 1.00 1.00 N ATOM 897 NH2 ARG A 66 12.078 11.766 3.548 1.00 1.00 N ATOM 0 H ARG A 66 7.024 6.593 8.265 1.00 1.00 H new ATOM 0 HA ARG A 66 7.876 8.127 6.024 1.00 1.00 H new ATOM 0 HB2 ARG A 66 7.393 9.756 8.168 1.00 1.00 H new ATOM 0 HB3 ARG A 66 9.042 9.278 8.516 1.00 1.00 H new ATOM 0 HG2 ARG A 66 8.128 10.387 5.821 1.00 1.00 H new ATOM 0 HG3 ARG A 66 8.837 11.368 7.088 1.00 1.00 H new ATOM 0 HD2 ARG A 66 10.888 9.876 7.032 1.00 1.00 H new ATOM 0 HD3 ARG A 66 10.182 9.009 5.683 1.00 1.00 H new ATOM 0 HE ARG A 66 10.277 11.921 5.249 1.00 1.00 H new ATOM 0 HH11 ARG A 66 12.211 8.923 5.090 1.00 1.00 H new ATOM 0 HH12 ARG A 66 13.239 9.517 3.782 1.00 1.00 H new ATOM 0 HH21 ARG A 66 11.545 12.636 3.536 1.00 1.00 H new ATOM 0 HH22 ARG A 66 12.855 11.634 2.900 1.00 1.00 H new ATOM 910 N TYR A 67 9.585 6.919 8.597 1.00 1.00 N ATOM 911 CA TYR A 67 10.766 6.157 8.964 1.00 1.00 C ATOM 912 C TYR A 67 10.591 5.499 10.334 1.00 1.00 C ATOM 913 O TYR A 67 11.540 4.947 10.889 1.00 1.00 O ATOM 914 CB TYR A 67 11.913 7.167 9.039 1.00 1.00 C ATOM 915 CG TYR A 67 13.294 6.529 9.206 1.00 1.00 C ATOM 916 CD1 TYR A 67 13.985 6.080 8.099 1.00 1.00 C ATOM 917 CD2 TYR A 67 13.848 6.402 10.463 1.00 1.00 C ATOM 918 CE1 TYR A 67 15.284 5.481 8.256 1.00 1.00 C ATOM 919 CE2 TYR A 67 15.147 5.802 10.620 1.00 1.00 C ATOM 920 CZ TYR A 67 15.801 5.370 9.508 1.00 1.00 C ATOM 921 OH TYR A 67 17.029 4.804 9.657 1.00 1.00 O ATOM 0 H TYR A 67 9.052 7.286 9.386 1.00 1.00 H new ATOM 0 HA TYR A 67 10.953 5.365 8.238 1.00 1.00 H new ATOM 0 HB2 TYR A 67 11.911 7.772 8.132 1.00 1.00 H new ATOM 0 HB3 TYR A 67 11.733 7.844 9.874 1.00 1.00 H new ATOM 0 HD1 TYR A 67 13.551 6.178 7.115 1.00 1.00 H new ATOM 0 HD2 TYR A 67 13.307 6.753 11.329 1.00 1.00 H new ATOM 0 HE1 TYR A 67 15.836 5.127 7.398 1.00 1.00 H new ATOM 0 HE2 TYR A 67 15.592 5.697 11.598 1.00 1.00 H new ATOM 0 HH TYR A 67 17.271 4.792 10.607 1.00 1.00 H new ATOM 931 N HIS A 68 9.369 5.580 10.843 1.00 1.00 N ATOM 932 CA HIS A 68 9.149 5.508 12.277 1.00 1.00 C ATOM 933 C HIS A 68 7.647 5.496 12.565 1.00 1.00 C ATOM 934 O HIS A 68 7.284 5.026 13.666 1.00 1.00 O ATOM 935 CB HIS A 68 9.882 6.641 12.997 1.00 1.00 C ATOM 936 CG HIS A 68 10.943 6.170 13.964 1.00 1.00 C ATOM 937 ND1 HIS A 68 12.002 5.366 13.581 1.00 1.00 N ATOM 938 CD2 HIS A 68 11.095 6.399 15.300 1.00 1.00 C ATOM 939 CE1 HIS A 68 12.752 5.128 14.648 1.00 1.00 C ATOM 940 NE2 HIS A 68 12.187 5.768 15.712 1.00 1.00 N ATOM 941 OXT HIS A 68 6.895 5.956 11.679 1.00 1.00 O ATOM 0 H HIS A 68 8.522 5.695 10.287 1.00 1.00 H new ATOM 0 HA HIS A 68 9.566 4.579 12.666 1.00 1.00 H new ATOM 0 HB2 HIS A 68 10.345 7.290 12.254 1.00 1.00 H new ATOM 0 HB3 HIS A 68 9.154 7.245 13.539 1.00 1.00 H new ATOM 0 HD1 HIS A 68 12.176 5.016 12.639 1.00 1.00 H new ATOM 0 HD2 HIS A 68 10.438 6.993 15.918 1.00 1.00 H new ATOM 0 HE1 HIS A 68 13.652 4.532 14.671 1.00 1.00 H new