USER MOD reduce.3.24.130724 H: found=0, std=0, add=432, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 432 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 -110:sc= 1.04! USER MOD Set 1.2: A 61 SER OG : rot -170:sc= 1.05 USER MOD Single : A 7 SER OG : rot -90:sc= 1.11 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -0.78 K(o=-0.78,f=-4.9!) USER MOD Single : A 18 THR OG1 : rot -41:sc= 1.1 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 GLN :FLIP amide:sc= 0 F(o=-0.78,f=0) USER MOD Single : A 35 GLN : amide:sc= -0.0343 X(o=-0.034,f=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 60 GLN : amide:sc=-0.00934 X(o=-0.0093,f=0) USER MOD Single : A 67 TYR OH : rot -118:sc= -1.51! USER MOD Single : A 68 HIS : no HD1:sc= -0.332 X(o=-0.33,f=-0.17) USER MOD ----------------------------------------------------------------- ATOM 47 N CYS A 4 10.649 0.685 -0.910 1.00 0.00 N ATOM 48 CA CYS A 4 9.920 1.971 -1.083 1.00 0.00 C ATOM 49 C CYS A 4 8.643 1.725 -1.889 1.00 0.00 C ATOM 50 O CYS A 4 8.579 1.993 -3.072 1.00 0.00 O ATOM 51 CB CYS A 4 10.808 2.980 -1.816 1.00 0.00 C ATOM 52 SG CYS A 4 12.148 3.526 -0.724 1.00 0.00 S ATOM 0 HA CYS A 4 9.661 2.374 -0.104 1.00 0.00 H new ATOM 0 HB2 CYS A 4 11.222 2.527 -2.717 1.00 0.00 H new ATOM 0 HB3 CYS A 4 10.214 3.837 -2.135 1.00 0.00 H new ATOM 57 N ASP A 5 7.632 1.207 -1.246 1.00 0.00 N ATOM 58 CA ASP A 5 6.342 0.921 -1.942 1.00 0.00 C ATOM 59 C ASP A 5 6.031 2.015 -2.972 1.00 0.00 C ATOM 60 O ASP A 5 5.681 1.730 -4.100 1.00 0.00 O ATOM 61 CB ASP A 5 5.217 0.855 -0.905 1.00 0.00 C ATOM 62 CG ASP A 5 4.163 -0.158 -1.357 1.00 0.00 C ATOM 63 OD1 ASP A 5 3.799 -0.126 -2.521 1.00 0.00 O ATOM 64 OD2 ASP A 5 3.736 -0.948 -0.530 1.00 0.00 O ATOM 0 H ASP A 5 7.644 0.966 -0.255 1.00 0.00 H new ATOM 0 HA ASP A 5 6.423 -0.032 -2.464 1.00 0.00 H new ATOM 0 HB2 ASP A 5 5.620 0.567 0.066 1.00 0.00 H new ATOM 0 HB3 ASP A 5 4.763 1.838 -0.783 1.00 0.00 H new ATOM 69 N CYS A 6 6.151 3.262 -2.602 1.00 0.00 N ATOM 70 CA CYS A 6 5.853 4.352 -3.578 1.00 0.00 C ATOM 71 C CYS A 6 7.141 5.109 -3.920 1.00 0.00 C ATOM 72 O CYS A 6 8.160 4.940 -3.281 1.00 0.00 O ATOM 73 CB CYS A 6 4.828 5.319 -2.974 1.00 0.00 C ATOM 74 SG CYS A 6 5.616 6.357 -1.715 1.00 0.00 S ATOM 0 H CYS A 6 6.440 3.572 -1.674 1.00 0.00 H new ATOM 0 HA CYS A 6 5.443 3.916 -4.489 1.00 0.00 H new ATOM 0 HB2 CYS A 6 4.402 5.945 -3.758 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.005 4.758 -2.531 1.00 0.00 H new ATOM 79 N SER A 7 7.101 5.944 -4.922 1.00 0.00 N ATOM 80 CA SER A 7 8.321 6.710 -5.302 1.00 0.00 C ATOM 81 C SER A 7 8.110 8.193 -4.987 1.00 0.00 C ATOM 82 O SER A 7 8.881 9.040 -5.394 1.00 0.00 O ATOM 83 CB SER A 7 8.590 6.536 -6.797 1.00 0.00 C ATOM 84 OG SER A 7 7.443 6.943 -7.533 1.00 0.00 O ATOM 0 H SER A 7 6.277 6.129 -5.494 1.00 0.00 H new ATOM 0 HA SER A 7 9.175 6.337 -4.737 1.00 0.00 H new ATOM 0 HB2 SER A 7 9.455 7.129 -7.094 1.00 0.00 H new ATOM 0 HB3 SER A 7 8.826 5.495 -7.017 1.00 0.00 H new ATOM 0 HG SER A 7 6.848 6.175 -7.662 1.00 0.00 H new ATOM 90 N SER A 8 7.072 8.515 -4.262 1.00 0.00 N ATOM 91 CA SER A 8 6.820 9.942 -3.920 1.00 0.00 C ATOM 92 C SER A 8 6.751 10.096 -2.394 1.00 0.00 C ATOM 93 O SER A 8 6.012 9.388 -1.740 1.00 0.00 O ATOM 94 CB SER A 8 5.495 10.388 -4.533 1.00 0.00 C ATOM 95 OG SER A 8 5.732 11.471 -5.422 1.00 0.00 O ATOM 0 H SER A 8 6.390 7.852 -3.893 1.00 0.00 H new ATOM 0 HA SER A 8 7.629 10.557 -4.314 1.00 0.00 H new ATOM 0 HB2 SER A 8 5.030 9.559 -5.067 1.00 0.00 H new ATOM 0 HB3 SER A 8 4.801 10.691 -3.749 1.00 0.00 H new ATOM 0 HG SER A 8 4.884 11.760 -5.819 1.00 0.00 H new ATOM 101 N PRO A 9 7.528 11.014 -1.870 1.00 0.00 N ATOM 102 CA PRO A 9 7.576 11.278 -0.421 1.00 0.00 C ATOM 103 C PRO A 9 6.376 12.126 0.012 1.00 0.00 C ATOM 104 O PRO A 9 6.270 12.528 1.154 1.00 0.00 O ATOM 105 CB PRO A 9 8.883 12.055 -0.242 1.00 0.00 C ATOM 106 CG PRO A 9 9.212 12.680 -1.618 1.00 0.00 C ATOM 107 CD PRO A 9 8.428 11.871 -2.669 1.00 0.00 C ATOM 0 HA PRO A 9 7.537 10.370 0.180 1.00 0.00 H new ATOM 0 HB2 PRO A 9 8.774 12.827 0.519 1.00 0.00 H new ATOM 0 HB3 PRO A 9 9.686 11.395 0.086 1.00 0.00 H new ATOM 0 HG2 PRO A 9 8.924 13.731 -1.645 1.00 0.00 H new ATOM 0 HG3 PRO A 9 10.283 12.638 -1.817 1.00 0.00 H new ATOM 0 HD2 PRO A 9 7.867 12.524 -3.337 1.00 0.00 H new ATOM 0 HD3 PRO A 9 9.095 11.276 -3.292 1.00 0.00 H new ATOM 115 N GLU A 10 5.474 12.402 -0.890 1.00 0.00 N ATOM 116 CA GLU A 10 4.285 13.225 -0.527 1.00 0.00 C ATOM 117 C GLU A 10 3.010 12.425 -0.803 1.00 0.00 C ATOM 118 O GLU A 10 1.927 12.807 -0.405 1.00 0.00 O ATOM 119 CB GLU A 10 4.276 14.506 -1.365 1.00 0.00 C ATOM 120 CG GLU A 10 3.716 15.660 -0.531 1.00 0.00 C ATOM 121 CD GLU A 10 2.379 16.114 -1.119 1.00 0.00 C ATOM 122 OE1 GLU A 10 2.398 16.958 -2.000 1.00 0.00 O ATOM 123 OE2 GLU A 10 1.359 15.611 -0.679 1.00 0.00 O ATOM 0 H GLU A 10 5.509 12.094 -1.862 1.00 0.00 H new ATOM 0 HA GLU A 10 4.330 13.484 0.531 1.00 0.00 H new ATOM 0 HB2 GLU A 10 5.287 14.742 -1.698 1.00 0.00 H new ATOM 0 HB3 GLU A 10 3.670 14.363 -2.260 1.00 0.00 H new ATOM 0 HG2 GLU A 10 3.581 15.343 0.503 1.00 0.00 H new ATOM 0 HG3 GLU A 10 4.421 16.491 -0.521 1.00 0.00 H new ATOM 130 N ASN A 11 3.128 11.319 -1.486 1.00 0.00 N ATOM 131 CA ASN A 11 1.925 10.495 -1.792 1.00 0.00 C ATOM 132 C ASN A 11 1.272 10.030 -0.483 1.00 0.00 C ATOM 133 O ASN A 11 1.951 9.550 0.403 1.00 0.00 O ATOM 134 CB ASN A 11 2.344 9.272 -2.611 1.00 0.00 C ATOM 135 CG ASN A 11 1.481 9.177 -3.871 1.00 0.00 C ATOM 136 OD1 ASN A 11 0.713 10.072 -4.166 1.00 0.00 O ATOM 137 ND2 ASN A 11 1.577 8.122 -4.634 1.00 0.00 N ATOM 0 H ASN A 11 4.008 10.950 -1.846 1.00 0.00 H new ATOM 0 HA ASN A 11 1.212 11.092 -2.361 1.00 0.00 H new ATOM 0 HB2 ASN A 11 3.397 9.348 -2.884 1.00 0.00 H new ATOM 0 HB3 ASN A 11 2.234 8.367 -2.014 1.00 0.00 H new ATOM 0 HD21 ASN A 11 1.008 8.049 -5.477 1.00 0.00 H new ATOM 0 HD22 ASN A 11 2.221 7.371 -4.387 1.00 0.00 H new ATOM 144 N PRO A 12 -0.028 10.183 -0.401 1.00 0.00 N ATOM 145 CA PRO A 12 -0.800 9.782 0.790 1.00 0.00 C ATOM 146 C PRO A 12 -1.077 8.274 0.773 1.00 0.00 C ATOM 147 O PRO A 12 -2.161 7.832 1.098 1.00 0.00 O ATOM 148 CB PRO A 12 -2.106 10.566 0.648 1.00 0.00 C ATOM 149 CG PRO A 12 -2.252 10.903 -0.856 1.00 0.00 C ATOM 150 CD PRO A 12 -0.848 10.775 -1.477 1.00 0.00 C ATOM 0 HA PRO A 12 -0.276 9.986 1.724 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -2.953 9.976 0.998 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -2.081 11.475 1.249 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -2.952 10.222 -1.339 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -2.644 11.911 -0.990 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -0.861 10.140 -2.363 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -0.459 11.745 -1.786 1.00 0.00 H new ATOM 158 N CYS A 13 -0.111 7.479 0.395 1.00 0.00 N ATOM 159 CA CYS A 13 -0.331 6.006 0.357 1.00 0.00 C ATOM 160 C CYS A 13 0.945 5.281 0.767 1.00 0.00 C ATOM 161 O CYS A 13 1.076 4.093 0.577 1.00 0.00 O ATOM 162 CB CYS A 13 -0.726 5.582 -1.053 1.00 0.00 C ATOM 163 SG CYS A 13 -2.233 4.598 -0.966 1.00 0.00 S ATOM 0 H CYS A 13 0.819 7.787 0.112 1.00 0.00 H new ATOM 0 HA CYS A 13 -1.131 5.747 1.051 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.884 6.459 -1.680 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.076 5.003 -1.511 1.00 0.00 H new ATOM 168 N CYS A 14 1.888 5.970 1.340 1.00 0.00 N ATOM 169 CA CYS A 14 3.129 5.268 1.754 1.00 0.00 C ATOM 170 C CYS A 14 3.842 6.041 2.862 1.00 0.00 C ATOM 171 O CYS A 14 4.206 7.189 2.706 1.00 0.00 O ATOM 172 CB CYS A 14 4.062 5.113 0.552 1.00 0.00 C ATOM 173 SG CYS A 14 4.157 6.676 -0.355 1.00 0.00 S ATOM 0 H CYS A 14 1.856 6.970 1.537 1.00 0.00 H new ATOM 0 HA CYS A 14 2.859 4.283 2.135 1.00 0.00 H new ATOM 0 HB2 CYS A 14 5.056 4.815 0.887 1.00 0.00 H new ATOM 0 HB3 CYS A 14 3.697 4.323 -0.104 1.00 0.00 H new ATOM 178 N ASP A 15 4.053 5.402 3.980 1.00 0.00 N ATOM 179 CA ASP A 15 4.753 6.065 5.111 1.00 0.00 C ATOM 180 C ASP A 15 6.087 6.636 4.625 1.00 0.00 C ATOM 181 O ASP A 15 6.915 5.928 4.086 1.00 0.00 O ATOM 182 CB ASP A 15 5.012 5.035 6.201 1.00 0.00 C ATOM 183 CG ASP A 15 5.103 5.734 7.558 1.00 0.00 C ATOM 184 OD1 ASP A 15 5.336 6.932 7.572 1.00 0.00 O ATOM 185 OD2 ASP A 15 4.938 5.060 8.562 1.00 0.00 O ATOM 0 H ASP A 15 3.767 4.439 4.158 1.00 0.00 H new ATOM 0 HA ASP A 15 4.137 6.874 5.502 1.00 0.00 H new ATOM 0 HB2 ASP A 15 4.211 4.296 6.215 1.00 0.00 H new ATOM 0 HB3 ASP A 15 5.938 4.498 5.995 1.00 0.00 H new ATOM 190 N ALA A 16 6.301 7.908 4.812 1.00 0.00 N ATOM 191 CA ALA A 16 7.579 8.522 4.362 1.00 0.00 C ATOM 192 C ALA A 16 8.728 8.025 5.243 1.00 0.00 C ATOM 193 O ALA A 16 9.881 8.077 4.864 1.00 0.00 O ATOM 194 CB ALA A 16 7.477 10.045 4.467 1.00 0.00 C ATOM 0 H ALA A 16 5.645 8.549 5.258 1.00 0.00 H new ATOM 0 HA ALA A 16 7.771 8.240 3.327 1.00 0.00 H new ATOM 0 HB1 ALA A 16 8.413 10.496 4.137 1.00 0.00 H new ATOM 0 HB2 ALA A 16 6.662 10.399 3.836 1.00 0.00 H new ATOM 0 HB3 ALA A 16 7.283 10.326 5.502 1.00 0.00 H new ATOM 200 N ALA A 17 8.424 7.545 6.418 1.00 0.00 N ATOM 201 CA ALA A 17 9.500 7.049 7.323 1.00 0.00 C ATOM 202 C ALA A 17 10.250 5.899 6.647 1.00 0.00 C ATOM 203 O ALA A 17 11.428 5.697 6.871 1.00 0.00 O ATOM 204 CB ALA A 17 8.879 6.553 8.629 1.00 0.00 C ATOM 0 H ALA A 17 7.477 7.475 6.791 1.00 0.00 H new ATOM 0 HA ALA A 17 10.196 7.860 7.535 1.00 0.00 H new ATOM 0 HB1 ALA A 17 9.665 6.190 9.291 1.00 0.00 H new ATOM 0 HB2 ALA A 17 8.346 7.372 9.113 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.182 5.743 8.416 1.00 0.00 H new ATOM 210 N THR A 18 9.579 5.142 5.824 1.00 0.00 N ATOM 211 CA THR A 18 10.252 4.004 5.134 1.00 0.00 C ATOM 212 C THR A 18 9.774 3.940 3.684 1.00 0.00 C ATOM 213 O THR A 18 9.739 2.885 3.082 1.00 0.00 O ATOM 214 CB THR A 18 9.897 2.694 5.842 1.00 0.00 C ATOM 215 OG1 THR A 18 10.407 1.600 5.093 1.00 0.00 O ATOM 216 CG2 THR A 18 8.376 2.572 5.956 1.00 0.00 C ATOM 0 H THR A 18 8.591 5.262 5.599 1.00 0.00 H new ATOM 0 HA THR A 18 11.332 4.150 5.160 1.00 0.00 H new ATOM 0 HB THR A 18 10.336 2.688 6.840 1.00 0.00 H new ATOM 0 HG1 THR A 18 10.268 1.765 4.137 1.00 0.00 H new ATOM 0 HG21 THR A 18 8.123 1.639 6.460 1.00 0.00 H new ATOM 0 HG22 THR A 18 7.986 3.412 6.530 1.00 0.00 H new ATOM 0 HG23 THR A 18 7.935 2.577 4.959 1.00 0.00 H new ATOM 224 N CYS A 19 9.395 5.063 3.132 1.00 0.00 N ATOM 225 CA CYS A 19 8.900 5.104 1.722 1.00 0.00 C ATOM 226 C CYS A 19 8.065 3.857 1.409 1.00 0.00 C ATOM 227 O CYS A 19 7.956 3.448 0.271 1.00 0.00 O ATOM 228 CB CYS A 19 10.085 5.194 0.748 1.00 0.00 C ATOM 229 SG CYS A 19 11.260 3.852 1.063 1.00 0.00 S ATOM 0 H CYS A 19 9.407 5.967 3.605 1.00 0.00 H new ATOM 0 HA CYS A 19 8.271 5.986 1.603 1.00 0.00 H new ATOM 0 HB2 CYS A 19 9.725 5.138 -0.279 1.00 0.00 H new ATOM 0 HB3 CYS A 19 10.584 6.157 0.859 1.00 0.00 H new ATOM 234 N LYS A 20 7.455 3.260 2.399 1.00 0.00 N ATOM 235 CA LYS A 20 6.621 2.054 2.132 1.00 0.00 C ATOM 236 C LYS A 20 5.151 2.452 2.187 1.00 0.00 C ATOM 237 O LYS A 20 4.822 3.562 2.538 1.00 0.00 O ATOM 238 CB LYS A 20 6.900 0.977 3.179 1.00 0.00 C ATOM 239 CG LYS A 20 8.051 0.086 2.704 1.00 0.00 C ATOM 240 CD LYS A 20 7.660 -1.384 2.872 1.00 0.00 C ATOM 241 CE LYS A 20 7.288 -1.651 4.332 1.00 0.00 C ATOM 242 NZ LYS A 20 8.522 -1.957 5.111 1.00 0.00 N ATOM 0 H LYS A 20 7.498 3.554 3.375 1.00 0.00 H new ATOM 0 HA LYS A 20 6.864 1.655 1.147 1.00 0.00 H new ATOM 0 HB2 LYS A 20 7.154 1.440 4.133 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.006 0.376 3.345 1.00 0.00 H new ATOM 0 HG2 LYS A 20 8.280 0.295 1.659 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.953 0.302 3.277 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.819 -1.624 2.222 1.00 0.00 H new ATOM 0 HD3 LYS A 20 8.487 -2.028 2.573 1.00 0.00 H new ATOM 0 HE2 LYS A 20 6.784 -0.782 4.755 1.00 0.00 H new ATOM 0 HE3 LYS A 20 6.590 -2.486 4.394 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 8.270 -2.139 6.104 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 8.985 -2.798 4.712 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 9.173 -1.148 5.062 1.00 0.00 H new ATOM 256 N LEU A 21 4.264 1.564 1.836 1.00 0.00 N ATOM 257 CA LEU A 21 2.818 1.918 1.860 1.00 0.00 C ATOM 258 C LEU A 21 2.376 2.276 3.263 1.00 0.00 C ATOM 259 O LEU A 21 3.117 2.191 4.221 1.00 0.00 O ATOM 260 CB LEU A 21 1.965 0.730 1.435 1.00 0.00 C ATOM 261 CG LEU A 21 1.574 0.861 -0.038 1.00 0.00 C ATOM 262 CD1 LEU A 21 1.198 -0.508 -0.591 1.00 0.00 C ATOM 263 CD2 LEU A 21 0.368 1.789 -0.165 1.00 0.00 C ATOM 0 H LEU A 21 4.476 0.613 1.535 1.00 0.00 H new ATOM 0 HA LEU A 21 2.690 2.760 1.180 1.00 0.00 H new ATOM 0 HB2 LEU A 21 2.516 -0.197 1.591 1.00 0.00 H new ATOM 0 HB3 LEU A 21 1.069 0.677 2.053 1.00 0.00 H new ATOM 0 HG LEU A 21 2.417 1.268 -0.596 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.920 -0.413 -1.641 1.00 0.00 H new ATOM 0 HD12 LEU A 21 2.049 -1.183 -0.501 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.356 -0.909 -0.027 1.00 0.00 H new ATOM 0 HD21 LEU A 21 0.090 1.882 -1.215 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -0.470 1.376 0.397 1.00 0.00 H new ATOM 0 HD23 LEU A 21 0.622 2.772 0.232 1.00 0.00 H new ATOM 275 N ARG A 22 1.135 2.629 3.377 1.00 0.00 N ATOM 276 CA ARG A 22 0.562 2.948 4.697 1.00 0.00 C ATOM 277 C ARG A 22 -0.508 1.892 5.000 1.00 0.00 C ATOM 278 O ARG A 22 -1.200 1.443 4.108 1.00 0.00 O ATOM 279 CB ARG A 22 -0.073 4.342 4.667 1.00 0.00 C ATOM 280 CG ARG A 22 -1.028 4.447 3.476 1.00 0.00 C ATOM 281 CD ARG A 22 -2.035 5.573 3.723 1.00 0.00 C ATOM 282 NE ARG A 22 -3.205 5.035 4.474 1.00 0.00 N ATOM 283 CZ ARG A 22 -4.234 5.799 4.717 1.00 0.00 C ATOM 284 NH1 ARG A 22 -4.119 6.808 5.537 1.00 0.00 N ATOM 285 NH2 ARG A 22 -5.379 5.555 4.140 1.00 0.00 N ATOM 0 H ARG A 22 0.484 2.711 2.596 1.00 0.00 H new ATOM 0 HA ARG A 22 1.336 2.943 5.465 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -0.613 4.527 5.596 1.00 0.00 H new ATOM 0 HB3 ARG A 22 0.703 5.104 4.592 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -0.466 4.642 2.563 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -1.552 3.502 3.333 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -1.565 6.378 4.288 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -2.362 5.998 2.774 1.00 0.00 H new ATOM 0 HE ARG A 22 -3.201 4.068 4.798 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -3.224 6.999 5.988 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -4.924 7.405 5.727 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -5.469 4.767 3.499 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -6.183 6.153 4.330 1.00 0.00 H new ATOM 299 N PRO A 23 -0.616 1.535 6.247 1.00 0.00 N ATOM 300 CA PRO A 23 -1.598 0.539 6.715 1.00 0.00 C ATOM 301 C PRO A 23 -3.026 1.026 6.464 1.00 0.00 C ATOM 302 O PRO A 23 -3.682 1.564 7.335 1.00 0.00 O ATOM 303 CB PRO A 23 -1.282 0.399 8.211 1.00 0.00 C ATOM 304 CG PRO A 23 -0.508 1.679 8.597 1.00 0.00 C ATOM 305 CD PRO A 23 0.213 2.113 7.309 1.00 0.00 C ATOM 0 HA PRO A 23 -1.532 -0.416 6.193 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -2.196 0.303 8.797 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -0.685 -0.492 8.403 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -1.184 2.457 8.952 1.00 0.00 H new ATOM 0 HG3 PRO A 23 0.203 1.483 9.400 1.00 0.00 H new ATOM 0 HD2 PRO A 23 0.272 3.198 7.227 1.00 0.00 H new ATOM 0 HD3 PRO A 23 1.235 1.735 7.273 1.00 0.00 H new ATOM 313 N GLY A 24 -3.501 0.832 5.265 1.00 0.00 N ATOM 314 CA GLY A 24 -4.879 1.263 4.907 1.00 0.00 C ATOM 315 C GLY A 24 -5.126 0.907 3.439 1.00 0.00 C ATOM 316 O GLY A 24 -5.938 0.061 3.121 1.00 0.00 O ATOM 0 H GLY A 24 -2.984 0.386 4.508 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -5.610 0.768 5.546 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -4.994 2.336 5.062 1.00 0.00 H new ATOM 320 N ALA A 25 -4.417 1.543 2.547 1.00 0.00 N ATOM 321 CA ALA A 25 -4.587 1.249 1.101 1.00 0.00 C ATOM 322 C ALA A 25 -3.834 -0.037 0.748 1.00 0.00 C ATOM 323 O ALA A 25 -3.349 -0.740 1.612 1.00 0.00 O ATOM 324 CB ALA A 25 -4.018 2.409 0.285 1.00 0.00 C ATOM 0 H ALA A 25 -3.723 2.259 2.762 1.00 0.00 H new ATOM 0 HA ALA A 25 -5.646 1.122 0.875 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -4.139 2.200 -0.778 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -4.549 3.327 0.537 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -2.959 2.529 0.513 1.00 0.00 H new ATOM 330 N GLN A 26 -3.726 -0.346 -0.517 1.00 0.00 N ATOM 331 CA GLN A 26 -3.002 -1.583 -0.925 1.00 0.00 C ATOM 332 C GLN A 26 -1.885 -1.227 -1.908 1.00 0.00 C ATOM 333 O GLN A 26 -1.143 -2.080 -2.353 1.00 0.00 O ATOM 334 CB GLN A 26 -3.979 -2.546 -1.600 1.00 0.00 C ATOM 335 CG GLN A 26 -3.891 -3.915 -0.924 1.00 0.00 C ATOM 336 CD GLN A 26 -5.299 -4.477 -0.727 1.00 0.00 C ATOM 337 OE1 GLN A 26 -6.042 -4.720 -1.773 1.00 0.00 O flip ATOM 338 NE2 GLN A 26 -5.727 -4.698 0.387 1.00 0.00 N flip ATOM 0 H GLN A 26 -4.108 0.206 -1.285 1.00 0.00 H new ATOM 0 HA GLN A 26 -2.572 -2.055 -0.042 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -4.995 -2.158 -1.530 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -3.744 -2.636 -2.661 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -3.298 -4.596 -1.534 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -3.385 -3.826 0.038 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -5.146 -4.508 1.204 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -6.668 -5.074 0.507 1.00 0.00 H new ATOM 347 N CYS A 27 -1.758 0.024 -2.253 1.00 0.00 N ATOM 348 CA CYS A 27 -0.691 0.429 -3.205 1.00 0.00 C ATOM 349 C CYS A 27 -0.672 1.958 -3.313 1.00 0.00 C ATOM 350 O CYS A 27 -1.672 2.617 -3.111 1.00 0.00 O ATOM 351 CB CYS A 27 -0.955 -0.248 -4.568 1.00 0.00 C ATOM 352 SG CYS A 27 -0.717 0.894 -5.961 1.00 0.00 S ATOM 0 H CYS A 27 -2.349 0.784 -1.915 1.00 0.00 H new ATOM 0 HA CYS A 27 0.290 0.108 -2.855 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.287 -1.102 -4.683 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.974 -0.635 -4.588 1.00 0.00 H new ATOM 357 N GLY A 28 0.462 2.525 -3.628 1.00 0.00 N ATOM 358 CA GLY A 28 0.549 4.008 -3.745 1.00 0.00 C ATOM 359 C GLY A 28 0.561 4.400 -5.222 1.00 0.00 C ATOM 360 O GLY A 28 0.278 5.526 -5.579 1.00 0.00 O ATOM 0 H GLY A 28 1.332 2.024 -3.809 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -0.297 4.474 -3.240 1.00 0.00 H new ATOM 0 HA3 GLY A 28 1.452 4.370 -3.254 1.00 0.00 H new ATOM 364 N GLU A 29 0.892 3.479 -6.083 1.00 0.00 N ATOM 365 CA GLU A 29 0.924 3.798 -7.536 1.00 0.00 C ATOM 366 C GLU A 29 1.241 2.528 -8.330 1.00 0.00 C ATOM 367 O GLU A 29 2.126 1.771 -7.982 1.00 0.00 O ATOM 368 CB GLU A 29 2.005 4.848 -7.796 1.00 0.00 C ATOM 369 CG GLU A 29 3.385 4.220 -7.591 1.00 0.00 C ATOM 370 CD GLU A 29 4.466 5.268 -7.853 1.00 0.00 C ATOM 371 OE1 GLU A 29 4.129 6.440 -7.898 1.00 0.00 O ATOM 372 OE2 GLU A 29 5.614 4.882 -8.004 1.00 0.00 O ATOM 0 H GLU A 29 1.142 2.520 -5.843 1.00 0.00 H new ATOM 0 HA GLU A 29 -0.045 4.186 -7.849 1.00 0.00 H new ATOM 0 HB2 GLU A 29 1.916 5.233 -8.812 1.00 0.00 H new ATOM 0 HB3 GLU A 29 1.875 5.694 -7.122 1.00 0.00 H new ATOM 0 HG2 GLU A 29 3.474 3.836 -6.575 1.00 0.00 H new ATOM 0 HG3 GLU A 29 3.514 3.373 -8.264 1.00 0.00 H new ATOM 379 N GLY A 30 0.522 2.287 -9.394 1.00 0.00 N ATOM 380 CA GLY A 30 0.780 1.068 -10.209 1.00 0.00 C ATOM 381 C GLY A 30 -0.051 1.127 -11.495 1.00 0.00 C ATOM 382 O GLY A 30 -0.811 2.049 -11.712 1.00 0.00 O ATOM 0 H GLY A 30 -0.233 2.883 -9.733 1.00 0.00 H new ATOM 0 HA2 GLY A 30 1.840 0.998 -10.452 1.00 0.00 H new ATOM 0 HA3 GLY A 30 0.524 0.175 -9.638 1.00 0.00 H new ATOM 386 N LEU A 31 0.091 0.150 -12.351 1.00 0.00 N ATOM 387 CA LEU A 31 -0.688 0.152 -13.623 1.00 0.00 C ATOM 388 C LEU A 31 -2.157 -0.153 -13.325 1.00 0.00 C ATOM 389 O LEU A 31 -3.037 0.152 -14.106 1.00 0.00 O ATOM 390 CB LEU A 31 -0.126 -0.910 -14.560 1.00 0.00 C ATOM 391 CG LEU A 31 0.557 -0.233 -15.750 1.00 0.00 C ATOM 392 CD1 LEU A 31 -0.484 0.526 -16.574 1.00 0.00 C ATOM 393 CD2 LEU A 31 1.614 0.749 -15.238 1.00 0.00 C ATOM 0 H LEU A 31 0.712 -0.649 -12.224 1.00 0.00 H new ATOM 0 HA LEU A 31 -0.612 1.132 -14.095 1.00 0.00 H new ATOM 0 HB2 LEU A 31 0.587 -1.539 -14.027 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -0.927 -1.562 -14.910 1.00 0.00 H new ATOM 0 HG LEU A 31 1.032 -0.990 -16.374 1.00 0.00 H new ATOM 0 HD11 LEU A 31 0.004 1.008 -17.421 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -1.239 -0.171 -16.938 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -0.960 1.283 -15.951 1.00 0.00 H new ATOM 0 HD21 LEU A 31 2.102 1.232 -16.084 1.00 0.00 H new ATOM 0 HD22 LEU A 31 1.137 1.505 -14.614 1.00 0.00 H new ATOM 0 HD23 LEU A 31 2.357 0.210 -14.650 1.00 0.00 H new ATOM 405 N CYS A 32 -2.426 -0.754 -12.200 1.00 0.00 N ATOM 406 CA CYS A 32 -3.834 -1.081 -11.845 1.00 0.00 C ATOM 407 C CYS A 32 -4.069 -0.753 -10.374 1.00 0.00 C ATOM 408 O CYS A 32 -4.353 -1.621 -9.570 1.00 0.00 O ATOM 409 CB CYS A 32 -4.087 -2.570 -12.077 1.00 0.00 C ATOM 410 SG CYS A 32 -4.056 -2.914 -13.852 1.00 0.00 S ATOM 0 H CYS A 32 -1.729 -1.033 -11.509 1.00 0.00 H new ATOM 0 HA CYS A 32 -4.512 -0.497 -12.467 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -3.328 -3.163 -11.567 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -5.051 -2.856 -11.656 1.00 0.00 H new ATOM 415 N CYS A 33 -3.951 0.491 -10.011 1.00 0.00 N ATOM 416 CA CYS A 33 -4.165 0.870 -8.591 1.00 0.00 C ATOM 417 C CYS A 33 -5.271 1.919 -8.500 1.00 0.00 C ATOM 418 O CYS A 33 -5.043 3.095 -8.705 1.00 0.00 O ATOM 419 CB CYS A 33 -2.866 1.440 -8.015 1.00 0.00 C ATOM 420 SG CYS A 33 -1.809 0.084 -7.455 1.00 0.00 S ATOM 0 H CYS A 33 -3.716 1.261 -10.637 1.00 0.00 H new ATOM 0 HA CYS A 33 -4.459 -0.011 -8.021 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -2.348 2.030 -8.771 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -3.087 2.110 -7.184 1.00 0.00 H new ATOM 425 N GLU A 34 -6.466 1.507 -8.181 1.00 0.00 N ATOM 426 CA GLU A 34 -7.579 2.487 -8.061 1.00 0.00 C ATOM 427 C GLU A 34 -7.197 3.515 -7.001 1.00 0.00 C ATOM 428 O GLU A 34 -6.041 3.652 -6.661 1.00 0.00 O ATOM 429 CB GLU A 34 -8.852 1.757 -7.645 1.00 0.00 C ATOM 430 CG GLU A 34 -10.075 2.540 -8.127 1.00 0.00 C ATOM 431 CD GLU A 34 -10.718 1.810 -9.308 1.00 0.00 C ATOM 432 OE1 GLU A 34 -10.308 2.063 -10.429 1.00 0.00 O ATOM 433 OE2 GLU A 34 -11.610 1.013 -9.071 1.00 0.00 O ATOM 0 H GLU A 34 -6.719 0.536 -7.999 1.00 0.00 H new ATOM 0 HA GLU A 34 -7.755 2.985 -9.014 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -8.861 0.752 -8.068 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -8.882 1.647 -6.561 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -10.795 2.645 -7.316 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -9.781 3.546 -8.425 1.00 0.00 H new ATOM 440 N GLN A 35 -8.142 4.239 -6.471 1.00 0.00 N ATOM 441 CA GLN A 35 -7.790 5.244 -5.434 1.00 0.00 C ATOM 442 C GLN A 35 -7.089 4.526 -4.282 1.00 0.00 C ATOM 443 O GLN A 35 -7.714 4.059 -3.351 1.00 0.00 O ATOM 444 CB GLN A 35 -9.063 5.924 -4.922 1.00 0.00 C ATOM 445 CG GLN A 35 -8.692 7.224 -4.204 1.00 0.00 C ATOM 446 CD GLN A 35 -9.276 8.413 -4.967 1.00 0.00 C ATOM 447 OE1 GLN A 35 -8.548 9.260 -5.445 1.00 0.00 O ATOM 448 NE2 GLN A 35 -10.570 8.511 -5.104 1.00 0.00 N ATOM 0 H GLN A 35 -9.132 4.179 -6.708 1.00 0.00 H new ATOM 0 HA GLN A 35 -7.131 6.003 -5.856 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -9.736 6.134 -5.753 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -9.595 5.259 -4.242 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -9.074 7.210 -3.183 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -7.608 7.318 -4.137 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -11.181 7.800 -4.702 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -10.971 9.299 -5.613 1.00 0.00 H new ATOM 457 N CYS A 36 -5.789 4.425 -4.352 1.00 0.00 N ATOM 458 CA CYS A 36 -5.029 3.728 -3.279 1.00 0.00 C ATOM 459 C CYS A 36 -5.679 2.376 -2.974 1.00 0.00 C ATOM 460 O CYS A 36 -5.919 2.040 -1.831 1.00 0.00 O ATOM 461 CB CYS A 36 -5.021 4.584 -2.015 1.00 0.00 C ATOM 462 SG CYS A 36 -3.575 5.658 -2.031 1.00 0.00 S ATOM 0 H CYS A 36 -5.219 4.798 -5.111 1.00 0.00 H new ATOM 0 HA CYS A 36 -4.005 3.567 -3.616 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -5.931 5.181 -1.961 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -5.005 3.947 -1.131 1.00 0.00 H new ATOM 467 N LYS A 37 -5.966 1.594 -3.979 1.00 0.00 N ATOM 468 CA LYS A 37 -6.593 0.266 -3.722 1.00 0.00 C ATOM 469 C LYS A 37 -6.400 -0.648 -4.934 1.00 0.00 C ATOM 470 O LYS A 37 -6.667 -0.272 -6.057 1.00 0.00 O ATOM 471 CB LYS A 37 -8.089 0.450 -3.455 1.00 0.00 C ATOM 472 CG LYS A 37 -8.427 -0.092 -2.065 1.00 0.00 C ATOM 473 CD LYS A 37 -9.823 -0.716 -2.082 1.00 0.00 C ATOM 474 CE LYS A 37 -10.576 -0.315 -0.812 1.00 0.00 C ATOM 475 NZ LYS A 37 -10.275 -1.292 0.272 1.00 0.00 N ATOM 0 H LYS A 37 -5.795 1.815 -4.960 1.00 0.00 H new ATOM 0 HA LYS A 37 -6.119 -0.189 -2.852 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -8.354 1.505 -3.520 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -8.672 -0.073 -4.213 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -7.689 -0.836 -1.765 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -8.386 0.712 -1.330 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -10.371 -0.383 -2.963 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -9.747 -1.802 -2.145 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -10.283 0.689 -0.504 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -11.648 -0.288 -1.005 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -10.786 -1.020 1.136 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -10.576 -2.243 -0.024 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -9.252 -1.296 0.462 1.00 0.00 H new ATOM 489 N PHE A 38 -5.945 -1.853 -4.712 1.00 0.00 N ATOM 490 CA PHE A 38 -5.747 -2.795 -5.850 1.00 0.00 C ATOM 491 C PHE A 38 -6.998 -2.790 -6.727 1.00 0.00 C ATOM 492 O PHE A 38 -8.056 -3.222 -6.311 1.00 0.00 O ATOM 493 CB PHE A 38 -5.523 -4.211 -5.312 1.00 0.00 C ATOM 494 CG PHE A 38 -4.089 -4.391 -4.859 1.00 0.00 C ATOM 495 CD1 PHE A 38 -3.197 -3.309 -4.862 1.00 0.00 C ATOM 496 CD2 PHE A 38 -3.652 -5.652 -4.438 1.00 0.00 C ATOM 497 CE1 PHE A 38 -1.875 -3.492 -4.442 1.00 0.00 C ATOM 498 CE2 PHE A 38 -2.330 -5.833 -4.018 1.00 0.00 C ATOM 499 CZ PHE A 38 -1.441 -4.754 -4.021 1.00 0.00 C ATOM 0 H PHE A 38 -5.703 -2.224 -3.793 1.00 0.00 H new ATOM 0 HA PHE A 38 -4.880 -2.483 -6.432 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -6.199 -4.400 -4.478 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -5.759 -4.941 -6.086 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -3.530 -2.335 -5.188 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -4.337 -6.487 -4.437 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -1.189 -2.658 -4.443 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -1.996 -6.807 -3.691 1.00 0.00 H new ATOM 0 HZ PHE A 38 -0.420 -4.894 -3.699 1.00 0.00 H new ATOM 509 N SER A 39 -6.893 -2.313 -7.934 1.00 0.00 N ATOM 510 CA SER A 39 -8.084 -2.296 -8.824 1.00 0.00 C ATOM 511 C SER A 39 -8.692 -3.698 -8.872 1.00 0.00 C ATOM 512 O SER A 39 -8.256 -4.595 -8.178 1.00 0.00 O ATOM 513 CB SER A 39 -7.668 -1.871 -10.224 1.00 0.00 C ATOM 514 OG SER A 39 -7.321 -0.493 -10.215 1.00 0.00 O ATOM 0 H SER A 39 -6.037 -1.936 -8.341 1.00 0.00 H new ATOM 0 HA SER A 39 -8.820 -1.590 -8.440 1.00 0.00 H new ATOM 0 HB2 SER A 39 -6.821 -2.469 -10.561 1.00 0.00 H new ATOM 0 HB3 SER A 39 -8.482 -2.048 -10.927 1.00 0.00 H new ATOM 0 HG SER A 39 -7.051 -0.218 -11.116 1.00 0.00 H new ATOM 520 N ARG A 40 -9.689 -3.900 -9.683 1.00 0.00 N ATOM 521 CA ARG A 40 -10.309 -5.242 -9.766 1.00 0.00 C ATOM 522 C ARG A 40 -9.763 -5.966 -10.995 1.00 0.00 C ATOM 523 O ARG A 40 -9.442 -5.352 -11.992 1.00 0.00 O ATOM 524 CB ARG A 40 -11.827 -5.100 -9.883 1.00 0.00 C ATOM 525 CG ARG A 40 -12.500 -5.749 -8.672 1.00 0.00 C ATOM 526 CD ARG A 40 -13.737 -6.525 -9.127 1.00 0.00 C ATOM 527 NE ARG A 40 -14.871 -5.580 -9.332 1.00 0.00 N ATOM 528 CZ ARG A 40 -16.037 -5.836 -8.802 1.00 0.00 C ATOM 529 NH1 ARG A 40 -16.217 -5.691 -7.519 1.00 0.00 N ATOM 530 NH2 ARG A 40 -17.022 -6.237 -9.559 1.00 0.00 N ATOM 0 H ARG A 40 -10.100 -3.192 -10.291 1.00 0.00 H new ATOM 0 HA ARG A 40 -10.073 -5.813 -8.868 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -12.100 -4.046 -9.942 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -12.176 -5.571 -10.802 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -11.802 -6.419 -8.171 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -12.783 -4.985 -7.948 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -13.524 -7.059 -10.053 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -14.004 -7.274 -8.381 1.00 0.00 H new ATOM 0 HE ARG A 40 -14.737 -4.734 -9.886 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -15.447 -5.377 -6.928 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -17.128 -5.891 -7.106 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -16.880 -6.350 -10.563 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -17.933 -6.437 -9.147 1.00 0.00 H new ATOM 544 N ALA A 41 -9.651 -7.265 -10.937 1.00 0.00 N ATOM 545 CA ALA A 41 -9.124 -8.011 -12.112 1.00 0.00 C ATOM 546 C ALA A 41 -9.896 -7.581 -13.355 1.00 0.00 C ATOM 547 O ALA A 41 -10.757 -6.726 -13.296 1.00 0.00 O ATOM 548 CB ALA A 41 -9.295 -9.515 -11.890 1.00 0.00 C ATOM 0 H ALA A 41 -9.900 -7.838 -10.131 1.00 0.00 H new ATOM 0 HA ALA A 41 -8.064 -7.793 -12.242 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -8.908 -10.057 -12.753 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -8.747 -9.816 -10.997 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -10.352 -9.746 -11.762 1.00 0.00 H new ATOM 554 N GLY A 42 -9.591 -8.146 -14.486 1.00 0.00 N ATOM 555 CA GLY A 42 -10.309 -7.727 -15.711 1.00 0.00 C ATOM 556 C GLY A 42 -9.986 -6.257 -15.960 1.00 0.00 C ATOM 557 O GLY A 42 -10.764 -5.529 -16.545 1.00 0.00 O ATOM 0 H GLY A 42 -8.884 -8.871 -14.613 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -10.001 -8.335 -16.561 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -11.383 -7.867 -15.591 1.00 0.00 H new ATOM 561 N LYS A 43 -8.841 -5.808 -15.507 1.00 0.00 N ATOM 562 CA LYS A 43 -8.480 -4.380 -15.712 1.00 0.00 C ATOM 563 C LYS A 43 -7.397 -4.280 -16.784 1.00 0.00 C ATOM 564 O LYS A 43 -6.382 -4.936 -16.714 1.00 0.00 O ATOM 565 CB LYS A 43 -7.977 -3.778 -14.391 1.00 0.00 C ATOM 566 CG LYS A 43 -7.141 -2.519 -14.665 1.00 0.00 C ATOM 567 CD LYS A 43 -8.054 -1.403 -15.174 1.00 0.00 C ATOM 568 CE LYS A 43 -9.094 -1.066 -14.105 1.00 0.00 C ATOM 569 NZ LYS A 43 -9.839 0.160 -14.506 1.00 0.00 N ATOM 0 H LYS A 43 -8.149 -6.367 -15.009 1.00 0.00 H new ATOM 0 HA LYS A 43 -9.358 -3.824 -16.039 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -8.823 -3.529 -13.751 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -7.376 -4.512 -13.854 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -6.633 -2.201 -13.754 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -6.368 -2.736 -15.402 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -7.465 -0.518 -15.415 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -8.550 -1.715 -16.093 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -9.785 -1.900 -13.979 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -8.605 -0.909 -13.143 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -10.547 0.390 -13.779 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -9.174 0.954 -14.605 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -10.317 -0.006 -15.414 1.00 0.00 H new ATOM 583 N ILE A 44 -7.600 -3.462 -17.774 1.00 0.00 N ATOM 584 CA ILE A 44 -6.576 -3.337 -18.843 1.00 0.00 C ATOM 585 C ILE A 44 -5.424 -2.455 -18.359 1.00 0.00 C ATOM 586 O ILE A 44 -5.542 -1.248 -18.276 1.00 0.00 O ATOM 587 CB ILE A 44 -7.212 -2.706 -20.077 1.00 0.00 C ATOM 588 CG1 ILE A 44 -6.183 -2.648 -21.210 1.00 0.00 C ATOM 589 CG2 ILE A 44 -7.669 -1.291 -19.735 1.00 0.00 C ATOM 590 CD1 ILE A 44 -5.774 -4.069 -21.601 1.00 0.00 C ATOM 0 H ILE A 44 -8.427 -2.876 -17.890 1.00 0.00 H new ATOM 0 HA ILE A 44 -6.191 -4.326 -19.091 1.00 0.00 H new ATOM 0 HB ILE A 44 -8.067 -3.303 -20.395 1.00 0.00 H new ATOM 0 HG12 ILE A 44 -6.604 -2.129 -22.071 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -5.308 -2.081 -20.892 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -8.125 -0.834 -20.613 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -8.399 -1.330 -18.926 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -6.810 -0.697 -19.421 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -5.042 -4.028 -22.407 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -5.336 -4.572 -20.739 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -6.652 -4.621 -21.936 1.00 0.00 H new ATOM 602 N CYS A 45 -4.307 -3.052 -18.041 1.00 0.00 N ATOM 603 CA CYS A 45 -3.142 -2.252 -17.566 1.00 0.00 C ATOM 604 C CYS A 45 -2.410 -1.652 -18.766 1.00 0.00 C ATOM 605 O CYS A 45 -1.491 -0.872 -18.615 1.00 0.00 O ATOM 606 CB CYS A 45 -2.180 -3.148 -16.777 1.00 0.00 C ATOM 607 SG CYS A 45 -1.870 -4.680 -17.688 1.00 0.00 S ATOM 0 H CYS A 45 -4.151 -4.059 -18.090 1.00 0.00 H new ATOM 0 HA CYS A 45 -3.499 -1.451 -16.918 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -1.241 -2.623 -16.603 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -2.603 -3.377 -15.799 1.00 0.00 H new ATOM 612 N ARG A 46 -2.806 -2.005 -19.958 1.00 0.00 N ATOM 613 CA ARG A 46 -2.120 -1.442 -21.155 1.00 0.00 C ATOM 614 C ARG A 46 -2.884 -1.821 -22.425 1.00 0.00 C ATOM 615 O ARG A 46 -3.546 -2.837 -22.487 1.00 0.00 O ATOM 616 CB ARG A 46 -0.696 -1.996 -21.233 1.00 0.00 C ATOM 617 CG ARG A 46 0.181 -1.040 -22.042 1.00 0.00 C ATOM 618 CD ARG A 46 1.654 -1.395 -21.832 1.00 0.00 C ATOM 619 NE ARG A 46 2.444 -0.958 -23.018 1.00 0.00 N ATOM 620 CZ ARG A 46 2.239 -1.513 -24.181 1.00 0.00 C ATOM 621 NH1 ARG A 46 2.711 -2.705 -24.428 1.00 0.00 N ATOM 622 NH2 ARG A 46 1.561 -0.877 -25.097 1.00 0.00 N ATOM 0 H ARG A 46 -3.568 -2.653 -20.154 1.00 0.00 H new ATOM 0 HA ARG A 46 -2.088 -0.356 -21.069 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -0.288 -2.120 -20.230 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -0.703 -2.982 -21.699 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -0.072 -1.105 -23.100 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -0.003 -0.011 -21.733 1.00 0.00 H new ATOM 0 HD2 ARG A 46 2.031 -0.910 -20.932 1.00 0.00 H new ATOM 0 HD3 ARG A 46 1.763 -2.470 -21.685 1.00 0.00 H new ATOM 0 HE ARG A 46 3.146 -0.224 -22.920 1.00 0.00 H new ATOM 0 HH11 ARG A 46 3.240 -3.203 -23.712 1.00 0.00 H new ATOM 0 HH12 ARG A 46 2.551 -3.139 -25.337 1.00 0.00 H new ATOM 0 HH21 ARG A 46 1.191 0.054 -24.904 1.00 0.00 H new ATOM 0 HH22 ARG A 46 1.401 -1.311 -26.006 1.00 0.00 H new ATOM 636 N ILE A 47 -2.787 -1.007 -23.443 1.00 0.00 N ATOM 637 CA ILE A 47 -3.495 -1.313 -24.717 1.00 0.00 C ATOM 638 C ILE A 47 -2.503 -1.936 -25.702 1.00 0.00 C ATOM 639 O ILE A 47 -1.618 -1.279 -26.211 1.00 0.00 O ATOM 640 CB ILE A 47 -4.069 -0.023 -25.307 1.00 0.00 C ATOM 641 CG1 ILE A 47 -4.499 -0.271 -26.754 1.00 0.00 C ATOM 642 CG2 ILE A 47 -3.006 1.077 -25.268 1.00 0.00 C ATOM 643 CD1 ILE A 47 -5.599 -1.333 -26.786 1.00 0.00 C ATOM 0 H ILE A 47 -2.246 -0.142 -23.445 1.00 0.00 H new ATOM 0 HA ILE A 47 -4.310 -2.012 -24.528 1.00 0.00 H new ATOM 0 HB ILE A 47 -4.933 0.291 -24.721 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -4.860 0.655 -27.201 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -3.645 -0.599 -27.347 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -3.417 1.995 -25.689 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -2.704 1.254 -24.236 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -2.139 0.766 -25.852 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -5.905 -1.509 -27.817 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -5.222 -2.261 -26.356 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -6.456 -0.987 -26.208 1.00 0.00 H new ATOM 655 N ALA A 48 -2.640 -3.206 -25.960 1.00 0.00 N ATOM 656 CA ALA A 48 -1.706 -3.892 -26.897 1.00 0.00 C ATOM 657 C ALA A 48 -1.647 -3.134 -28.240 1.00 0.00 C ATOM 658 O ALA A 48 -2.271 -2.105 -28.413 1.00 0.00 O ATOM 659 CB ALA A 48 -2.192 -5.330 -27.104 1.00 0.00 C ATOM 0 H ALA A 48 -3.364 -3.803 -25.560 1.00 0.00 H new ATOM 0 HA ALA A 48 -0.700 -3.906 -26.479 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -1.519 -5.847 -27.788 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -2.206 -5.851 -26.146 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -3.197 -5.317 -27.525 1.00 0.00 H new ATOM 665 N LYS A 49 -0.884 -3.635 -29.184 1.00 0.00 N ATOM 666 CA LYS A 49 -0.748 -2.957 -30.518 1.00 0.00 C ATOM 667 C LYS A 49 -2.036 -3.091 -31.325 1.00 0.00 C ATOM 668 O LYS A 49 -2.888 -2.225 -31.300 1.00 0.00 O ATOM 669 CB LYS A 49 0.391 -3.604 -31.284 1.00 0.00 C ATOM 670 CG LYS A 49 1.692 -3.456 -30.492 1.00 0.00 C ATOM 671 CD LYS A 49 2.223 -2.029 -30.644 1.00 0.00 C ATOM 672 CE LYS A 49 3.068 -1.930 -31.915 1.00 0.00 C ATOM 673 NZ LYS A 49 4.398 -1.348 -31.583 1.00 0.00 N ATOM 0 H LYS A 49 -0.343 -4.494 -29.087 1.00 0.00 H new ATOM 0 HA LYS A 49 -0.546 -1.898 -30.358 1.00 0.00 H new ATOM 0 HB2 LYS A 49 0.175 -4.659 -31.454 1.00 0.00 H new ATOM 0 HB3 LYS A 49 0.495 -3.138 -32.264 1.00 0.00 H new ATOM 0 HG2 LYS A 49 1.517 -3.680 -29.440 1.00 0.00 H new ATOM 0 HG3 LYS A 49 2.432 -4.171 -30.851 1.00 0.00 H new ATOM 0 HD2 LYS A 49 1.393 -1.324 -30.691 1.00 0.00 H new ATOM 0 HD3 LYS A 49 2.822 -1.758 -29.775 1.00 0.00 H new ATOM 0 HE2 LYS A 49 3.192 -2.917 -32.360 1.00 0.00 H new ATOM 0 HE3 LYS A 49 2.562 -1.309 -32.654 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 4.973 -1.281 -32.447 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 4.270 -0.399 -31.177 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 4.881 -1.958 -30.893 1.00 0.00 H new ATOM 687 N GLY A 50 -2.198 -4.175 -32.027 1.00 0.00 N ATOM 688 CA GLY A 50 -3.438 -4.373 -32.812 1.00 0.00 C ATOM 689 C GLY A 50 -3.685 -5.873 -33.019 1.00 0.00 C ATOM 690 O GLY A 50 -2.933 -6.546 -33.696 1.00 0.00 O ATOM 0 H GLY A 50 -1.520 -4.934 -32.089 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -4.284 -3.924 -32.293 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -3.353 -3.872 -33.776 1.00 0.00 H new ATOM 694 N ASP A 51 -4.743 -6.394 -32.446 1.00 0.00 N ATOM 695 CA ASP A 51 -5.070 -7.846 -32.610 1.00 0.00 C ATOM 696 C ASP A 51 -4.244 -8.714 -31.654 1.00 0.00 C ATOM 697 O ASP A 51 -3.095 -9.019 -31.906 1.00 0.00 O ATOM 698 CB ASP A 51 -4.773 -8.285 -34.035 1.00 0.00 C ATOM 699 CG ASP A 51 -5.978 -9.036 -34.603 1.00 0.00 C ATOM 700 OD1 ASP A 51 -7.091 -8.587 -34.382 1.00 0.00 O ATOM 701 OD2 ASP A 51 -5.768 -10.049 -35.251 1.00 0.00 O ATOM 0 H ASP A 51 -5.400 -5.871 -31.867 1.00 0.00 H new ATOM 0 HA ASP A 51 -6.129 -7.973 -32.383 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -4.548 -7.417 -34.654 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -3.891 -8.926 -34.052 1.00 0.00 H new ATOM 706 N TRP A 52 -4.836 -9.128 -30.567 1.00 0.00 N ATOM 707 CA TRP A 52 -4.118 -10.002 -29.583 1.00 0.00 C ATOM 708 C TRP A 52 -4.906 -10.048 -28.266 1.00 0.00 C ATOM 709 O TRP A 52 -6.077 -9.726 -28.222 1.00 0.00 O ATOM 710 CB TRP A 52 -2.703 -9.461 -29.326 1.00 0.00 C ATOM 711 CG TRP A 52 -2.632 -7.982 -29.547 1.00 0.00 C ATOM 712 CD1 TRP A 52 -1.558 -7.350 -30.061 1.00 0.00 C ATOM 713 CD2 TRP A 52 -3.625 -6.939 -29.274 1.00 0.00 C ATOM 714 NE1 TRP A 52 -1.816 -6.000 -30.116 1.00 0.00 N ATOM 715 CE2 TRP A 52 -3.077 -5.695 -29.650 1.00 0.00 C ATOM 716 CE3 TRP A 52 -4.929 -6.941 -28.743 1.00 0.00 C ATOM 717 CZ2 TRP A 52 -3.792 -4.508 -29.501 1.00 0.00 C ATOM 718 CZ3 TRP A 52 -5.647 -5.745 -28.601 1.00 0.00 C ATOM 719 CH2 TRP A 52 -5.072 -4.533 -28.980 1.00 0.00 C ATOM 0 H TRP A 52 -5.796 -8.898 -30.312 1.00 0.00 H new ATOM 0 HA TRP A 52 -4.039 -11.009 -29.993 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -2.404 -9.692 -28.303 1.00 0.00 H new ATOM 0 HB3 TRP A 52 -1.995 -9.963 -29.986 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -0.642 -7.827 -30.378 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -1.152 -5.306 -30.461 1.00 0.00 H new ATOM 0 HE3 TRP A 52 -5.381 -7.874 -28.442 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 -3.346 -3.569 -29.793 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 -6.648 -5.763 -28.197 1.00 0.00 H new ATOM 0 HH2 TRP A 52 -5.627 -3.613 -28.867 1.00 0.00 H new ATOM 730 N ASN A 53 -4.279 -10.441 -27.190 1.00 0.00 N ATOM 731 CA ASN A 53 -4.996 -10.480 -25.886 1.00 0.00 C ATOM 732 C ASN A 53 -4.607 -9.234 -25.085 1.00 0.00 C ATOM 733 O ASN A 53 -3.454 -9.031 -24.757 1.00 0.00 O ATOM 734 CB ASN A 53 -4.592 -11.737 -25.115 1.00 0.00 C ATOM 735 CG ASN A 53 -5.774 -12.708 -25.067 1.00 0.00 C ATOM 736 OD1 ASN A 53 -6.495 -12.759 -24.089 1.00 0.00 O ATOM 737 ND2 ASN A 53 -6.005 -13.486 -26.089 1.00 0.00 N ATOM 0 H ASN A 53 -3.303 -10.736 -27.159 1.00 0.00 H new ATOM 0 HA ASN A 53 -6.074 -10.499 -26.049 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -3.737 -12.212 -25.595 1.00 0.00 H new ATOM 0 HB3 ASN A 53 -4.283 -11.473 -24.104 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -6.790 -14.137 -26.067 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -5.400 -13.443 -26.909 1.00 0.00 H new ATOM 744 N ASP A 54 -5.553 -8.389 -24.779 1.00 0.00 N ATOM 745 CA ASP A 54 -5.231 -7.149 -24.015 1.00 0.00 C ATOM 746 C ASP A 54 -4.609 -7.510 -22.666 1.00 0.00 C ATOM 747 O ASP A 54 -4.852 -8.569 -22.120 1.00 0.00 O ATOM 748 CB ASP A 54 -6.510 -6.346 -23.789 1.00 0.00 C ATOM 749 CG ASP A 54 -6.570 -5.188 -24.787 1.00 0.00 C ATOM 750 OD1 ASP A 54 -6.171 -5.389 -25.922 1.00 0.00 O ATOM 751 OD2 ASP A 54 -7.014 -4.121 -24.400 1.00 0.00 O ATOM 0 H ASP A 54 -6.536 -8.503 -25.025 1.00 0.00 H new ATOM 0 HA ASP A 54 -4.519 -6.553 -24.586 1.00 0.00 H new ATOM 0 HB2 ASP A 54 -7.382 -6.989 -23.910 1.00 0.00 H new ATOM 0 HB3 ASP A 54 -6.536 -5.962 -22.769 1.00 0.00 H new ATOM 756 N ASP A 55 -3.806 -6.635 -22.126 1.00 0.00 N ATOM 757 CA ASP A 55 -3.164 -6.918 -20.813 1.00 0.00 C ATOM 758 C ASP A 55 -4.167 -6.646 -19.692 1.00 0.00 C ATOM 759 O ASP A 55 -4.613 -5.537 -19.505 1.00 0.00 O ATOM 760 CB ASP A 55 -1.948 -6.016 -20.643 1.00 0.00 C ATOM 761 CG ASP A 55 -0.864 -6.761 -19.861 1.00 0.00 C ATOM 762 OD1 ASP A 55 -1.169 -7.811 -19.319 1.00 0.00 O ATOM 763 OD2 ASP A 55 0.252 -6.270 -19.818 1.00 0.00 O ATOM 0 H ASP A 55 -3.567 -5.734 -22.539 1.00 0.00 H new ATOM 0 HA ASP A 55 -2.850 -7.961 -20.773 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -1.566 -5.716 -21.619 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -2.229 -5.104 -20.116 1.00 0.00 H new ATOM 768 N ARG A 56 -4.532 -7.658 -18.954 1.00 0.00 N ATOM 769 CA ARG A 56 -5.513 -7.477 -17.854 1.00 0.00 C ATOM 770 C ARG A 56 -4.810 -7.583 -16.504 1.00 0.00 C ATOM 771 O ARG A 56 -3.739 -8.143 -16.387 1.00 0.00 O ATOM 772 CB ARG A 56 -6.562 -8.579 -17.953 1.00 0.00 C ATOM 773 CG ARG A 56 -7.925 -8.013 -17.574 1.00 0.00 C ATOM 774 CD ARG A 56 -8.955 -8.422 -18.629 1.00 0.00 C ATOM 775 NE ARG A 56 -9.087 -9.906 -18.648 1.00 0.00 N ATOM 776 CZ ARG A 56 -10.232 -10.462 -18.360 1.00 0.00 C ATOM 777 NH1 ARG A 56 -10.542 -10.712 -17.117 1.00 0.00 N ATOM 778 NH2 ARG A 56 -11.067 -10.766 -19.314 1.00 0.00 N ATOM 0 H ARG A 56 -4.187 -8.611 -19.070 1.00 0.00 H new ATOM 0 HA ARG A 56 -5.978 -6.495 -17.939 1.00 0.00 H new ATOM 0 HB2 ARG A 56 -6.591 -8.979 -18.966 1.00 0.00 H new ATOM 0 HB3 ARG A 56 -6.302 -9.405 -17.291 1.00 0.00 H new ATOM 0 HG2 ARG A 56 -8.225 -8.383 -16.594 1.00 0.00 H new ATOM 0 HG3 ARG A 56 -7.873 -6.927 -17.502 1.00 0.00 H new ATOM 0 HD2 ARG A 56 -9.919 -7.964 -18.408 1.00 0.00 H new ATOM 0 HD3 ARG A 56 -8.648 -8.061 -19.611 1.00 0.00 H new ATOM 0 HE ARG A 56 -8.283 -10.487 -18.886 1.00 0.00 H new ATOM 0 HH11 ARG A 56 -9.889 -10.473 -16.371 1.00 0.00 H new ATOM 0 HH12 ARG A 56 -11.437 -11.147 -16.892 1.00 0.00 H new ATOM 0 HH21 ARG A 56 -10.825 -10.569 -20.285 1.00 0.00 H new ATOM 0 HH22 ARG A 56 -11.962 -11.201 -19.089 1.00 0.00 H new ATOM 792 N CYS A 57 -5.429 -7.072 -15.479 1.00 0.00 N ATOM 793 CA CYS A 57 -4.834 -7.160 -14.124 1.00 0.00 C ATOM 794 C CYS A 57 -5.698 -8.112 -13.315 1.00 0.00 C ATOM 795 O CYS A 57 -6.828 -8.380 -13.685 1.00 0.00 O ATOM 796 CB CYS A 57 -4.849 -5.791 -13.447 1.00 0.00 C ATOM 797 SG CYS A 57 -3.416 -4.827 -13.974 1.00 0.00 S ATOM 0 H CYS A 57 -6.329 -6.594 -15.525 1.00 0.00 H new ATOM 0 HA CYS A 57 -3.803 -7.506 -14.189 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -5.767 -5.261 -13.700 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -4.838 -5.911 -12.364 1.00 0.00 H new ATOM 802 N THR A 58 -5.189 -8.614 -12.223 1.00 0.00 N ATOM 803 CA THR A 58 -5.991 -9.547 -11.385 1.00 0.00 C ATOM 804 C THR A 58 -6.794 -8.740 -10.362 1.00 0.00 C ATOM 805 O THR A 58 -6.900 -7.533 -10.457 1.00 0.00 O ATOM 806 CB THR A 58 -5.054 -10.521 -10.663 1.00 0.00 C ATOM 807 OG1 THR A 58 -4.579 -9.922 -9.468 1.00 0.00 O ATOM 808 CG2 THR A 58 -3.869 -10.858 -11.570 1.00 0.00 C ATOM 0 H THR A 58 -4.250 -8.417 -11.875 1.00 0.00 H new ATOM 0 HA THR A 58 -6.675 -10.114 -12.016 1.00 0.00 H new ATOM 0 HB THR A 58 -5.597 -11.435 -10.421 1.00 0.00 H new ATOM 0 HG1 THR A 58 -3.624 -9.722 -9.560 1.00 0.00 H new ATOM 0 HG21 THR A 58 -3.203 -11.551 -11.056 1.00 0.00 H new ATOM 0 HG22 THR A 58 -4.233 -11.319 -12.488 1.00 0.00 H new ATOM 0 HG23 THR A 58 -3.326 -9.945 -11.813 1.00 0.00 H new ATOM 816 N GLY A 59 -7.365 -9.392 -9.387 1.00 0.00 N ATOM 817 CA GLY A 59 -8.164 -8.655 -8.368 1.00 0.00 C ATOM 818 C GLY A 59 -7.310 -8.404 -7.123 1.00 0.00 C ATOM 819 O GLY A 59 -7.820 -8.099 -6.063 1.00 0.00 O ATOM 0 H GLY A 59 -7.313 -10.402 -9.252 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -8.510 -7.707 -8.780 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -9.051 -9.230 -8.102 1.00 0.00 H new ATOM 823 N GLN A 60 -6.017 -8.528 -7.239 1.00 0.00 N ATOM 824 CA GLN A 60 -5.140 -8.296 -6.056 1.00 0.00 C ATOM 825 C GLN A 60 -3.736 -7.872 -6.507 1.00 0.00 C ATOM 826 O GLN A 60 -2.804 -7.867 -5.728 1.00 0.00 O ATOM 827 CB GLN A 60 -5.041 -9.586 -5.237 1.00 0.00 C ATOM 828 CG GLN A 60 -4.252 -10.633 -6.025 1.00 0.00 C ATOM 829 CD GLN A 60 -3.129 -11.193 -5.149 1.00 0.00 C ATOM 830 OE1 GLN A 60 -1.977 -11.181 -5.537 1.00 0.00 O ATOM 831 NE2 GLN A 60 -3.417 -11.688 -3.976 1.00 0.00 N ATOM 0 H GLN A 60 -5.530 -8.779 -8.099 1.00 0.00 H new ATOM 0 HA GLN A 60 -5.571 -7.501 -5.447 1.00 0.00 H new ATOM 0 HB2 GLN A 60 -4.551 -9.387 -4.284 1.00 0.00 H new ATOM 0 HB3 GLN A 60 -6.038 -9.962 -5.010 1.00 0.00 H new ATOM 0 HG2 GLN A 60 -4.914 -11.438 -6.344 1.00 0.00 H new ATOM 0 HG3 GLN A 60 -3.835 -10.186 -6.927 1.00 0.00 H new ATOM 0 HE21 GLN A 60 -4.383 -11.698 -3.650 1.00 0.00 H new ATOM 0 HE22 GLN A 60 -2.676 -12.065 -3.385 1.00 0.00 H new ATOM 840 N SER A 61 -3.571 -7.510 -7.752 1.00 0.00 N ATOM 841 CA SER A 61 -2.221 -7.088 -8.227 1.00 0.00 C ATOM 842 C SER A 61 -2.264 -5.625 -8.670 1.00 0.00 C ATOM 843 O SER A 61 -3.256 -5.151 -9.187 1.00 0.00 O ATOM 844 CB SER A 61 -1.794 -7.959 -9.401 1.00 0.00 C ATOM 845 OG SER A 61 -2.368 -9.251 -9.264 1.00 0.00 O ATOM 0 H SER A 61 -4.308 -7.488 -8.457 1.00 0.00 H new ATOM 0 HA SER A 61 -1.505 -7.200 -7.413 1.00 0.00 H new ATOM 0 HB2 SER A 61 -2.113 -7.505 -10.339 1.00 0.00 H new ATOM 0 HB3 SER A 61 -0.707 -8.034 -9.436 1.00 0.00 H new ATOM 0 HG SER A 61 -1.973 -9.856 -9.926 1.00 0.00 H new ATOM 851 N ALA A 62 -1.194 -4.904 -8.469 1.00 0.00 N ATOM 852 CA ALA A 62 -1.174 -3.472 -8.878 1.00 0.00 C ATOM 853 C ALA A 62 -0.373 -3.319 -10.174 1.00 0.00 C ATOM 854 O ALA A 62 -0.885 -2.874 -11.181 1.00 0.00 O ATOM 855 CB ALA A 62 -0.522 -2.637 -7.775 1.00 0.00 C ATOM 0 H ALA A 62 -0.334 -5.245 -8.040 1.00 0.00 H new ATOM 0 HA ALA A 62 -2.195 -3.128 -9.041 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -0.507 -1.589 -8.073 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -1.093 -2.744 -6.852 1.00 0.00 H new ATOM 0 HB3 ALA A 62 0.499 -2.983 -7.612 1.00 0.00 H new ATOM 861 N ASP A 63 0.880 -3.681 -10.156 1.00 0.00 N ATOM 862 CA ASP A 63 1.713 -3.551 -11.386 1.00 0.00 C ATOM 863 C ASP A 63 1.107 -4.391 -12.513 1.00 0.00 C ATOM 864 O ASP A 63 0.075 -5.012 -12.353 1.00 0.00 O ATOM 865 CB ASP A 63 3.129 -4.032 -11.098 1.00 0.00 C ATOM 866 CG ASP A 63 3.609 -3.444 -9.771 1.00 0.00 C ATOM 867 OD1 ASP A 63 3.317 -4.035 -8.744 1.00 0.00 O ATOM 868 OD2 ASP A 63 4.259 -2.413 -9.803 1.00 0.00 O ATOM 0 H ASP A 63 1.364 -4.061 -9.343 1.00 0.00 H new ATOM 0 HA ASP A 63 1.740 -2.505 -11.691 1.00 0.00 H new ATOM 0 HB2 ASP A 63 3.153 -5.121 -11.055 1.00 0.00 H new ATOM 0 HB3 ASP A 63 3.798 -3.730 -11.904 1.00 0.00 H new ATOM 873 N CYS A 64 1.741 -4.411 -13.654 1.00 0.00 N ATOM 874 CA CYS A 64 1.202 -5.206 -14.794 1.00 0.00 C ATOM 875 C CYS A 64 2.356 -5.837 -15.568 1.00 0.00 C ATOM 876 O CYS A 64 3.374 -5.213 -15.788 1.00 0.00 O ATOM 877 CB CYS A 64 0.393 -4.285 -15.717 1.00 0.00 C ATOM 878 SG CYS A 64 0.060 -5.119 -17.290 1.00 0.00 S ATOM 0 H CYS A 64 2.609 -3.911 -13.846 1.00 0.00 H new ATOM 0 HA CYS A 64 0.554 -5.997 -14.416 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -0.546 -4.009 -15.237 1.00 0.00 H new ATOM 0 HB3 CYS A 64 0.943 -3.361 -15.895 1.00 0.00 H new ATOM 883 N PRO A 65 2.151 -7.068 -15.954 1.00 0.00 N ATOM 884 CA PRO A 65 3.148 -7.834 -16.708 1.00 0.00 C ATOM 885 C PRO A 65 3.151 -7.411 -18.180 1.00 0.00 C ATOM 886 O PRO A 65 2.256 -7.739 -18.933 1.00 0.00 O ATOM 887 CB PRO A 65 2.670 -9.277 -16.552 1.00 0.00 C ATOM 888 CG PRO A 65 1.168 -9.221 -16.209 1.00 0.00 C ATOM 889 CD PRO A 65 0.900 -7.812 -15.674 1.00 0.00 C ATOM 0 HA PRO A 65 4.168 -7.684 -16.353 1.00 0.00 H new ATOM 0 HB2 PRO A 65 2.835 -9.839 -17.471 1.00 0.00 H new ATOM 0 HB3 PRO A 65 3.227 -9.784 -15.764 1.00 0.00 H new ATOM 0 HG2 PRO A 65 0.560 -9.424 -17.091 1.00 0.00 H new ATOM 0 HG3 PRO A 65 0.911 -9.975 -15.465 1.00 0.00 H new ATOM 0 HD2 PRO A 65 0.045 -7.354 -16.172 1.00 0.00 H new ATOM 0 HD3 PRO A 65 0.677 -7.828 -14.607 1.00 0.00 H new ATOM 897 N ARG A 66 4.152 -6.681 -18.593 1.00 0.00 N ATOM 898 CA ARG A 66 4.216 -6.231 -20.009 1.00 0.00 C ATOM 899 C ARG A 66 4.455 -7.435 -20.924 1.00 0.00 C ATOM 900 O ARG A 66 4.550 -8.560 -20.475 1.00 0.00 O ATOM 901 CB ARG A 66 5.360 -5.229 -20.172 1.00 0.00 C ATOM 902 CG ARG A 66 6.667 -5.864 -19.692 1.00 0.00 C ATOM 903 CD ARG A 66 7.612 -6.048 -20.881 1.00 0.00 C ATOM 904 NE ARG A 66 8.298 -4.760 -21.174 1.00 0.00 N ATOM 905 CZ ARG A 66 9.135 -4.256 -20.309 1.00 0.00 C ATOM 906 NH1 ARG A 66 10.388 -4.619 -20.325 1.00 0.00 N ATOM 907 NH2 ARG A 66 8.718 -3.390 -19.425 1.00 0.00 N ATOM 0 H ARG A 66 4.930 -6.377 -18.007 1.00 0.00 H new ATOM 0 HA ARG A 66 3.273 -5.756 -20.280 1.00 0.00 H new ATOM 0 HB2 ARG A 66 5.450 -4.931 -21.217 1.00 0.00 H new ATOM 0 HB3 ARG A 66 5.151 -4.325 -19.599 1.00 0.00 H new ATOM 0 HG2 ARG A 66 7.135 -5.232 -18.937 1.00 0.00 H new ATOM 0 HG3 ARG A 66 6.465 -6.827 -19.222 1.00 0.00 H new ATOM 0 HD2 ARG A 66 8.347 -6.821 -20.659 1.00 0.00 H new ATOM 0 HD3 ARG A 66 7.053 -6.382 -21.755 1.00 0.00 H new ATOM 0 HE ARG A 66 8.114 -4.272 -22.050 1.00 0.00 H new ATOM 0 HH11 ARG A 66 10.714 -5.297 -21.014 1.00 0.00 H new ATOM 0 HH12 ARG A 66 11.042 -4.225 -19.649 1.00 0.00 H new ATOM 0 HH21 ARG A 66 7.738 -3.108 -19.411 1.00 0.00 H new ATOM 0 HH22 ARG A 66 9.372 -2.996 -18.749 1.00 0.00 H new ATOM 921 N TYR A 67 4.550 -7.206 -22.206 1.00 0.00 N ATOM 922 CA TYR A 67 4.783 -8.331 -23.151 1.00 0.00 C ATOM 923 C TYR A 67 4.916 -7.782 -24.575 1.00 0.00 C ATOM 924 O TYR A 67 5.817 -8.145 -25.306 1.00 0.00 O ATOM 925 CB TYR A 67 3.604 -9.306 -23.084 1.00 0.00 C ATOM 926 CG TYR A 67 2.327 -8.578 -23.430 1.00 0.00 C ATOM 927 CD1 TYR A 67 1.744 -7.709 -22.501 1.00 0.00 C ATOM 928 CD2 TYR A 67 1.726 -8.773 -24.679 1.00 0.00 C ATOM 929 CE1 TYR A 67 0.562 -7.033 -22.819 1.00 0.00 C ATOM 930 CE2 TYR A 67 0.543 -8.096 -24.998 1.00 0.00 C ATOM 931 CZ TYR A 67 -0.039 -7.226 -24.068 1.00 0.00 C ATOM 932 OH TYR A 67 -1.206 -6.561 -24.383 1.00 0.00 O ATOM 0 H TYR A 67 4.476 -6.285 -22.639 1.00 0.00 H new ATOM 0 HA TYR A 67 5.700 -8.853 -22.877 1.00 0.00 H new ATOM 0 HB2 TYR A 67 3.763 -10.133 -23.776 1.00 0.00 H new ATOM 0 HB3 TYR A 67 3.531 -9.736 -22.085 1.00 0.00 H new ATOM 0 HD1 TYR A 67 2.208 -7.560 -21.537 1.00 0.00 H new ATOM 0 HD2 TYR A 67 2.174 -9.445 -25.396 1.00 0.00 H new ATOM 0 HE1 TYR A 67 0.113 -6.362 -22.101 1.00 0.00 H new ATOM 0 HE2 TYR A 67 0.079 -8.245 -25.962 1.00 0.00 H new ATOM 0 HH TYR A 67 -1.920 -7.212 -24.544 1.00 0.00 H new ATOM 942 N HIS A 68 4.032 -6.908 -24.974 1.00 0.00 N ATOM 943 CA HIS A 68 4.119 -6.338 -26.350 1.00 0.00 C ATOM 944 C HIS A 68 4.693 -4.920 -26.277 1.00 0.00 C ATOM 945 O HIS A 68 4.133 -4.041 -26.912 1.00 0.00 O ATOM 946 CB HIS A 68 2.723 -6.294 -26.981 1.00 0.00 C ATOM 947 CG HIS A 68 2.646 -7.305 -28.091 1.00 0.00 C ATOM 948 ND1 HIS A 68 1.809 -7.140 -29.184 1.00 0.00 N ATOM 949 CD2 HIS A 68 3.297 -8.497 -28.295 1.00 0.00 C ATOM 950 CE1 HIS A 68 1.977 -8.207 -29.987 1.00 0.00 C ATOM 951 NE2 HIS A 68 2.874 -9.065 -29.492 1.00 0.00 N ATOM 952 OXT HIS A 68 5.683 -4.738 -25.590 1.00 0.00 O ATOM 0 H HIS A 68 3.255 -6.565 -24.409 1.00 0.00 H new ATOM 0 HA HIS A 68 4.769 -6.964 -26.961 1.00 0.00 H new ATOM 0 HB2 HIS A 68 1.964 -6.506 -26.228 1.00 0.00 H new ATOM 0 HB3 HIS A 68 2.518 -5.296 -27.368 1.00 0.00 H new ATOM 0 HD2 HIS A 68 4.027 -8.928 -27.627 1.00 0.00 H new ATOM 0 HE1 HIS A 68 1.451 -8.352 -30.919 1.00 0.00 H new ATOM 0 HE2 HIS A 68 3.182 -9.946 -29.903 1.00 0.00 H new