USER MOD reduce.3.24.130724 H: found=0, std=0, add=415, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 416 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 -144:sc= -0.611 USER MOD Set 1.2: A 61 SER OG : rot 136:sc= 0.192 USER MOD Set 2.1: A 39 SER OG : rot -86:sc= -1.01! USER MOD Set 2.2: A 43 LYS NZ :NH3+ 138:sc= 0.0109 (180deg=0) USER MOD Set 3.1: A 7 SER OG : rot 180:sc= 0 USER MOD Set 3.2: A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -2.32! C(o=-2.3!,f=-4.6!) USER MOD Single : A 18 THR OG1 : rot 180:sc= -0.541 USER MOD Single : A 20 LYS NZ :NH3+ 163:sc= -0.0363 (180deg=-0.257) USER MOD Single : A 26 GLN : amide:sc= -0.106 X(o=-0.11,f=0) USER MOD Single : A 35 GLN : amide:sc= -0.0232 X(o=-0.023,f=-0.023) USER MOD Single : A 37 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 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 45 N CYS A 4 -14.000 -3.617 1.181 1.00 0.00 N ATOM 46 CA CYS A 4 -13.524 -2.213 1.022 1.00 0.00 C ATOM 47 C CYS A 4 -12.019 -2.234 0.739 1.00 0.00 C ATOM 48 O CYS A 4 -11.204 -2.256 1.640 1.00 0.00 O ATOM 49 CB CYS A 4 -13.795 -1.434 2.314 1.00 0.00 C ATOM 50 SG CYS A 4 -15.573 -1.097 2.482 1.00 0.00 S ATOM 0 HA CYS A 4 -14.049 -1.731 0.197 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -13.443 -2.006 3.173 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -13.239 -0.497 2.306 1.00 0.00 H new ATOM 55 N ASP A 5 -11.648 -2.234 -0.512 1.00 0.00 N ATOM 56 CA ASP A 5 -10.202 -2.261 -0.872 1.00 0.00 C ATOM 57 C ASP A 5 -9.567 -0.899 -0.578 1.00 0.00 C ATOM 58 O ASP A 5 -8.383 -0.705 -0.768 1.00 0.00 O ATOM 59 CB ASP A 5 -10.059 -2.573 -2.364 1.00 0.00 C ATOM 60 CG ASP A 5 -8.749 -3.324 -2.608 1.00 0.00 C ATOM 61 OD1 ASP A 5 -8.685 -4.494 -2.266 1.00 0.00 O ATOM 62 OD2 ASP A 5 -7.830 -2.716 -3.133 1.00 0.00 O ATOM 0 H ASP A 5 -12.289 -2.216 -1.305 1.00 0.00 H new ATOM 0 HA ASP A 5 -9.699 -3.028 -0.283 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -10.903 -3.174 -2.703 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -10.073 -1.649 -2.942 1.00 0.00 H new ATOM 67 N CYS A 6 -10.342 0.044 -0.119 1.00 0.00 N ATOM 68 CA CYS A 6 -9.775 1.387 0.180 1.00 0.00 C ATOM 69 C CYS A 6 -10.339 1.896 1.508 1.00 0.00 C ATOM 70 O CYS A 6 -11.456 1.592 1.876 1.00 0.00 O ATOM 71 CB CYS A 6 -10.155 2.357 -0.938 1.00 0.00 C ATOM 72 SG CYS A 6 -11.944 2.305 -1.196 1.00 0.00 S ATOM 0 H CYS A 6 -11.341 -0.057 0.061 1.00 0.00 H new ATOM 0 HA CYS A 6 -8.690 1.316 0.250 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -9.843 3.369 -0.678 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -9.636 2.090 -1.858 1.00 0.00 H new ATOM 77 N SER A 7 -9.574 2.668 2.229 1.00 0.00 N ATOM 78 CA SER A 7 -10.065 3.194 3.531 1.00 0.00 C ATOM 79 C SER A 7 -10.847 4.489 3.297 1.00 0.00 C ATOM 80 O SER A 7 -11.506 4.992 4.186 1.00 0.00 O ATOM 81 CB SER A 7 -8.875 3.475 4.449 1.00 0.00 C ATOM 82 OG SER A 7 -8.436 4.814 4.252 1.00 0.00 O ATOM 0 H SER A 7 -8.630 2.957 1.972 1.00 0.00 H new ATOM 0 HA SER A 7 -10.717 2.456 3.998 1.00 0.00 H new ATOM 0 HB2 SER A 7 -9.160 3.323 5.490 1.00 0.00 H new ATOM 0 HB3 SER A 7 -8.064 2.779 4.236 1.00 0.00 H new ATOM 0 HG SER A 7 -7.674 4.998 4.840 1.00 0.00 H new ATOM 88 N SER A 8 -10.782 5.033 2.112 1.00 0.00 N ATOM 89 CA SER A 8 -11.525 6.294 1.835 1.00 0.00 C ATOM 90 C SER A 8 -12.733 5.992 0.939 1.00 0.00 C ATOM 91 O SER A 8 -12.581 5.427 -0.127 1.00 0.00 O ATOM 92 CB SER A 8 -10.597 7.279 1.122 1.00 0.00 C ATOM 93 OG SER A 8 -9.261 7.066 1.558 1.00 0.00 O ATOM 0 H SER A 8 -10.248 4.660 1.327 1.00 0.00 H new ATOM 0 HA SER A 8 -11.870 6.728 2.773 1.00 0.00 H new ATOM 0 HB2 SER A 8 -10.665 7.144 0.043 1.00 0.00 H new ATOM 0 HB3 SER A 8 -10.902 8.303 1.335 1.00 0.00 H new ATOM 0 HG SER A 8 -8.664 7.695 1.101 1.00 0.00 H new ATOM 99 N PRO A 9 -13.903 6.378 1.393 1.00 0.00 N ATOM 100 CA PRO A 9 -15.154 6.159 0.644 1.00 0.00 C ATOM 101 C PRO A 9 -15.291 7.187 -0.483 1.00 0.00 C ATOM 102 O PRO A 9 -16.107 7.043 -1.372 1.00 0.00 O ATOM 103 CB PRO A 9 -16.245 6.356 1.700 1.00 0.00 C ATOM 104 CG PRO A 9 -15.617 7.215 2.822 1.00 0.00 C ATOM 105 CD PRO A 9 -14.090 7.064 2.688 1.00 0.00 C ATOM 0 HA PRO A 9 -15.202 5.180 0.167 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -17.115 6.853 1.271 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -16.586 5.397 2.090 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -15.913 8.259 2.723 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -15.955 6.879 3.802 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -13.592 8.033 2.700 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -13.674 6.482 3.510 1.00 0.00 H new ATOM 113 N GLU A 10 -14.495 8.221 -0.459 1.00 0.00 N ATOM 114 CA GLU A 10 -14.577 9.250 -1.533 1.00 0.00 C ATOM 115 C GLU A 10 -13.450 9.014 -2.541 1.00 0.00 C ATOM 116 O GLU A 10 -13.155 9.852 -3.369 1.00 0.00 O ATOM 117 CB GLU A 10 -14.435 10.645 -0.920 1.00 0.00 C ATOM 118 CG GLU A 10 -13.036 10.802 -0.322 1.00 0.00 C ATOM 119 CD GLU A 10 -12.387 12.076 -0.867 1.00 0.00 C ATOM 120 OE1 GLU A 10 -12.936 13.141 -0.638 1.00 0.00 O ATOM 121 OE2 GLU A 10 -11.353 11.964 -1.503 1.00 0.00 O ATOM 0 H GLU A 10 -13.791 8.397 0.258 1.00 0.00 H new ATOM 0 HA GLU A 10 -15.541 9.177 -2.037 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -14.604 11.407 -1.681 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -15.190 10.793 -0.148 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -13.097 10.849 0.765 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -12.424 9.935 -0.570 1.00 0.00 H new ATOM 128 N ASN A 11 -12.822 7.872 -2.473 1.00 0.00 N ATOM 129 CA ASN A 11 -11.715 7.563 -3.417 1.00 0.00 C ATOM 130 C ASN A 11 -12.307 7.152 -4.771 1.00 0.00 C ATOM 131 O ASN A 11 -13.256 6.394 -4.822 1.00 0.00 O ATOM 132 CB ASN A 11 -10.892 6.408 -2.841 1.00 0.00 C ATOM 133 CG ASN A 11 -9.486 6.411 -3.443 1.00 0.00 C ATOM 134 OD1 ASN A 11 -8.877 7.451 -3.590 1.00 0.00 O ATOM 135 ND2 ASN A 11 -8.938 5.277 -3.788 1.00 0.00 N ATOM 0 H ASN A 11 -13.031 7.136 -1.799 1.00 0.00 H new ATOM 0 HA ASN A 11 -11.079 8.437 -3.555 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -10.832 6.500 -1.757 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -11.385 5.459 -3.053 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -7.997 5.264 -4.182 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -9.451 4.404 -3.664 1.00 0.00 H new ATOM 142 N PRO A 12 -11.736 7.669 -5.831 1.00 0.00 N ATOM 143 CA PRO A 12 -12.196 7.375 -7.200 1.00 0.00 C ATOM 144 C PRO A 12 -11.687 6.005 -7.659 1.00 0.00 C ATOM 145 O PRO A 12 -12.398 5.247 -8.289 1.00 0.00 O ATOM 146 CB PRO A 12 -11.567 8.494 -8.035 1.00 0.00 C ATOM 147 CG PRO A 12 -10.353 9.013 -7.229 1.00 0.00 C ATOM 148 CD PRO A 12 -10.584 8.591 -5.766 1.00 0.00 C ATOM 0 HA PRO A 12 -13.282 7.338 -7.286 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -11.255 8.121 -9.011 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -12.285 9.295 -8.214 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -9.424 8.590 -7.612 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -10.268 10.097 -7.311 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.704 8.100 -5.350 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.798 9.452 -5.133 1.00 0.00 H new ATOM 156 N CYS A 13 -10.462 5.686 -7.352 1.00 0.00 N ATOM 157 CA CYS A 13 -9.900 4.375 -7.772 1.00 0.00 C ATOM 158 C CYS A 13 -10.820 3.238 -7.319 1.00 0.00 C ATOM 159 O CYS A 13 -11.116 2.331 -8.071 1.00 0.00 O ATOM 160 CB CYS A 13 -8.524 4.191 -7.137 1.00 0.00 C ATOM 161 SG CYS A 13 -7.512 3.144 -8.205 1.00 0.00 S ATOM 0 H CYS A 13 -9.823 6.281 -6.825 1.00 0.00 H new ATOM 0 HA CYS A 13 -9.815 4.355 -8.859 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -8.043 5.159 -6.995 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -8.623 3.737 -6.151 1.00 0.00 H new ATOM 166 N CYS A 14 -11.261 3.270 -6.093 1.00 0.00 N ATOM 167 CA CYS A 14 -12.145 2.180 -5.597 1.00 0.00 C ATOM 168 C CYS A 14 -13.603 2.646 -5.591 1.00 0.00 C ATOM 169 O CYS A 14 -13.915 3.742 -5.171 1.00 0.00 O ATOM 170 CB CYS A 14 -11.730 1.795 -4.173 1.00 0.00 C ATOM 171 SG CYS A 14 -12.199 3.117 -3.027 1.00 0.00 S ATOM 0 H CYS A 14 -11.048 4.002 -5.415 1.00 0.00 H new ATOM 0 HA CYS A 14 -12.049 1.317 -6.256 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -12.211 0.861 -3.883 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -10.654 1.627 -4.130 1.00 0.00 H new ATOM 176 N ASP A 15 -14.499 1.812 -6.040 1.00 0.00 N ATOM 177 CA ASP A 15 -15.937 2.191 -6.046 1.00 0.00 C ATOM 178 C ASP A 15 -16.352 2.575 -4.629 1.00 0.00 C ATOM 179 O ASP A 15 -16.003 1.907 -3.675 1.00 0.00 O ATOM 180 CB ASP A 15 -16.774 0.998 -6.499 1.00 0.00 C ATOM 181 CG ASP A 15 -18.192 1.466 -6.837 1.00 0.00 C ATOM 182 OD1 ASP A 15 -18.331 2.594 -7.283 1.00 0.00 O ATOM 183 OD2 ASP A 15 -19.113 0.691 -6.645 1.00 0.00 O ATOM 0 H ASP A 15 -14.295 0.881 -6.404 1.00 0.00 H new ATOM 0 HA ASP A 15 -16.093 3.029 -6.725 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -16.317 0.530 -7.371 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -16.807 0.244 -5.713 1.00 0.00 H new ATOM 188 N ALA A 16 -17.095 3.639 -4.486 1.00 0.00 N ATOM 189 CA ALA A 16 -17.537 4.065 -3.129 1.00 0.00 C ATOM 190 C ALA A 16 -18.604 3.097 -2.610 1.00 0.00 C ATOM 191 O ALA A 16 -18.701 2.843 -1.426 1.00 0.00 O ATOM 192 CB ALA A 16 -18.126 5.474 -3.206 1.00 0.00 C ATOM 0 H ALA A 16 -17.415 4.232 -5.252 1.00 0.00 H new ATOM 0 HA ALA A 16 -16.683 4.061 -2.452 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -18.450 5.788 -2.214 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -17.369 6.165 -3.576 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -18.980 5.475 -3.884 1.00 0.00 H new ATOM 198 N ALA A 17 -19.405 2.556 -3.485 1.00 0.00 N ATOM 199 CA ALA A 17 -20.464 1.606 -3.039 1.00 0.00 C ATOM 200 C ALA A 17 -19.810 0.323 -2.525 1.00 0.00 C ATOM 201 O ALA A 17 -20.178 -0.204 -1.494 1.00 0.00 O ATOM 202 CB ALA A 17 -21.382 1.272 -4.217 1.00 0.00 C ATOM 0 H ALA A 17 -19.373 2.730 -4.490 1.00 0.00 H new ATOM 0 HA ALA A 17 -21.050 2.063 -2.242 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -22.156 0.577 -3.890 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -21.847 2.186 -4.586 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -20.798 0.814 -5.015 1.00 0.00 H new ATOM 208 N THR A 18 -18.841 -0.182 -3.237 1.00 0.00 N ATOM 209 CA THR A 18 -18.162 -1.430 -2.791 1.00 0.00 C ATOM 210 C THR A 18 -16.767 -1.089 -2.263 1.00 0.00 C ATOM 211 O THR A 18 -15.955 -1.962 -2.037 1.00 0.00 O ATOM 212 CB THR A 18 -18.041 -2.393 -3.974 1.00 0.00 C ATOM 213 OG1 THR A 18 -17.055 -1.912 -4.876 1.00 0.00 O ATOM 214 CG2 THR A 18 -19.389 -2.494 -4.692 1.00 0.00 C ATOM 0 H THR A 18 -18.490 0.216 -4.108 1.00 0.00 H new ATOM 0 HA THR A 18 -18.744 -1.900 -1.999 1.00 0.00 H new ATOM 0 HB THR A 18 -17.751 -3.379 -3.612 1.00 0.00 H new ATOM 0 HG1 THR A 18 -16.976 -2.529 -5.633 1.00 0.00 H new ATOM 0 HG21 THR A 18 -19.302 -3.180 -5.535 1.00 0.00 H new ATOM 0 HG22 THR A 18 -20.144 -2.865 -3.998 1.00 0.00 H new ATOM 0 HG23 THR A 18 -19.683 -1.509 -5.055 1.00 0.00 H new ATOM 222 N CYS A 19 -16.490 0.179 -2.070 1.00 0.00 N ATOM 223 CA CYS A 19 -15.146 0.607 -1.560 1.00 0.00 C ATOM 224 C CYS A 19 -14.066 -0.307 -2.117 1.00 0.00 C ATOM 225 O CYS A 19 -13.087 -0.589 -1.462 1.00 0.00 O ATOM 226 CB CYS A 19 -15.091 0.544 -0.026 1.00 0.00 C ATOM 227 SG CYS A 19 -16.237 -0.706 0.611 1.00 0.00 S ATOM 0 H CYS A 19 -17.143 0.943 -2.245 1.00 0.00 H new ATOM 0 HA CYS A 19 -14.980 1.634 -1.884 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -14.076 0.311 0.296 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -15.342 1.519 0.391 1.00 0.00 H new ATOM 232 N LYS A 20 -14.235 -0.780 -3.314 1.00 0.00 N ATOM 233 CA LYS A 20 -13.207 -1.692 -3.892 1.00 0.00 C ATOM 234 C LYS A 20 -12.737 -1.150 -5.242 1.00 0.00 C ATOM 235 O LYS A 20 -13.349 -0.276 -5.816 1.00 0.00 O ATOM 236 CB LYS A 20 -13.811 -3.085 -4.076 1.00 0.00 C ATOM 237 CG LYS A 20 -14.136 -3.695 -2.709 1.00 0.00 C ATOM 238 CD LYS A 20 -13.363 -5.004 -2.534 1.00 0.00 C ATOM 239 CE LYS A 20 -12.808 -5.086 -1.110 1.00 0.00 C ATOM 240 NZ LYS A 20 -11.401 -5.578 -1.150 1.00 0.00 N ATOM 0 H LYS A 20 -15.033 -0.579 -3.917 1.00 0.00 H new ATOM 0 HA LYS A 20 -12.354 -1.753 -3.216 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -14.716 -3.022 -4.681 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -13.112 -3.726 -4.614 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -13.872 -2.996 -1.916 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -15.207 -3.880 -2.627 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -14.017 -5.853 -2.730 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -12.548 -5.056 -3.256 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -12.848 -4.105 -0.636 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -13.421 -5.756 -0.508 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -10.933 -5.366 -0.246 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -11.397 -6.606 -1.309 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -10.890 -5.106 -1.923 1.00 0.00 H new ATOM 254 N LEU A 21 -11.649 -1.658 -5.752 1.00 0.00 N ATOM 255 CA LEU A 21 -11.145 -1.159 -7.061 1.00 0.00 C ATOM 256 C LEU A 21 -12.203 -1.394 -8.140 1.00 0.00 C ATOM 257 O LEU A 21 -12.481 -2.513 -8.523 1.00 0.00 O ATOM 258 CB LEU A 21 -9.859 -1.900 -7.430 1.00 0.00 C ATOM 259 CG LEU A 21 -8.666 -1.203 -6.774 1.00 0.00 C ATOM 260 CD1 LEU A 21 -8.058 -2.121 -5.710 1.00 0.00 C ATOM 261 CD2 LEU A 21 -7.612 -0.888 -7.837 1.00 0.00 C ATOM 0 H LEU A 21 -11.090 -2.394 -5.321 1.00 0.00 H new ATOM 0 HA LEU A 21 -10.937 -0.092 -6.987 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -9.916 -2.937 -7.099 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -9.734 -1.917 -8.513 1.00 0.00 H new ATOM 0 HG LEU A 21 -9.000 -0.277 -6.306 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -7.208 -1.624 -5.243 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -8.808 -2.346 -4.952 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -7.725 -3.048 -6.177 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -6.762 -0.391 -7.370 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -7.279 -1.814 -8.305 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -8.043 -0.234 -8.594 1.00 0.00 H new ATOM 273 N ARG A 22 -12.800 -0.341 -8.629 1.00 0.00 N ATOM 274 CA ARG A 22 -13.843 -0.491 -9.681 1.00 0.00 C ATOM 275 C ARG A 22 -13.194 -0.737 -11.051 1.00 0.00 C ATOM 276 O ARG A 22 -13.625 -1.609 -11.780 1.00 0.00 O ATOM 277 CB ARG A 22 -14.701 0.776 -9.735 1.00 0.00 C ATOM 278 CG ARG A 22 -16.034 0.464 -10.414 1.00 0.00 C ATOM 279 CD ARG A 22 -16.387 1.595 -11.380 1.00 0.00 C ATOM 280 NE ARG A 22 -17.653 2.248 -10.941 1.00 0.00 N ATOM 281 CZ ARG A 22 -18.339 2.974 -11.781 1.00 0.00 C ATOM 282 NH1 ARG A 22 -19.203 2.406 -12.578 1.00 0.00 N ATOM 283 NH2 ARG A 22 -18.163 4.265 -11.825 1.00 0.00 N ATOM 0 H ARG A 22 -12.609 0.619 -8.344 1.00 0.00 H new ATOM 0 HA ARG A 22 -14.471 -1.348 -9.435 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -14.874 1.153 -8.727 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -14.177 1.559 -10.283 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -15.968 -0.482 -10.952 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -16.819 0.351 -9.666 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -15.580 2.327 -11.410 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -16.499 1.202 -12.391 1.00 0.00 H new ATOM 0 HE ARG A 22 -17.983 2.127 -9.984 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -19.341 1.396 -12.544 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -19.740 2.972 -13.235 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -17.488 4.709 -11.202 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -18.700 4.831 -12.482 1.00 0.00 H new ATOM 297 N PRO A 23 -12.178 0.033 -11.372 1.00 0.00 N ATOM 298 CA PRO A 23 -11.470 -0.100 -12.657 1.00 0.00 C ATOM 299 C PRO A 23 -10.486 -1.273 -12.603 1.00 0.00 C ATOM 300 O PRO A 23 -10.555 -2.113 -11.728 1.00 0.00 O ATOM 301 CB PRO A 23 -10.728 1.231 -12.799 1.00 0.00 C ATOM 302 CG PRO A 23 -10.582 1.805 -11.371 1.00 0.00 C ATOM 303 CD PRO A 23 -11.638 1.099 -10.499 1.00 0.00 C ATOM 0 HA PRO A 23 -12.136 -0.300 -13.496 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -9.751 1.084 -13.260 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -11.282 1.918 -13.439 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -9.579 1.627 -10.983 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -10.738 2.884 -11.370 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -11.194 0.685 -9.593 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -12.420 1.790 -10.184 1.00 0.00 H new ATOM 311 N GLY A 24 -9.573 -1.340 -13.531 1.00 0.00 N ATOM 312 CA GLY A 24 -8.588 -2.459 -13.531 1.00 0.00 C ATOM 313 C GLY A 24 -7.346 -2.046 -12.738 1.00 0.00 C ATOM 314 O GLY A 24 -6.245 -2.468 -13.027 1.00 0.00 O ATOM 0 H GLY A 24 -9.466 -0.668 -14.291 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -9.034 -3.350 -13.090 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -8.311 -2.714 -14.554 1.00 0.00 H new ATOM 318 N ALA A 25 -7.516 -1.223 -11.741 1.00 0.00 N ATOM 319 CA ALA A 25 -6.346 -0.780 -10.930 1.00 0.00 C ATOM 320 C ALA A 25 -5.985 -1.870 -9.916 1.00 0.00 C ATOM 321 O ALA A 25 -6.817 -2.661 -9.519 1.00 0.00 O ATOM 322 CB ALA A 25 -6.702 0.514 -10.193 1.00 0.00 C ATOM 0 H ALA A 25 -8.415 -0.837 -11.452 1.00 0.00 H new ATOM 0 HA ALA A 25 -5.493 -0.601 -11.584 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -5.849 0.841 -9.599 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -6.957 1.287 -10.918 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -7.554 0.336 -9.537 1.00 0.00 H new ATOM 328 N GLN A 26 -4.748 -1.920 -9.496 1.00 0.00 N ATOM 329 CA GLN A 26 -4.337 -2.958 -8.510 1.00 0.00 C ATOM 330 C GLN A 26 -4.382 -2.368 -7.099 1.00 0.00 C ATOM 331 O GLN A 26 -4.074 -3.033 -6.130 1.00 0.00 O ATOM 332 CB GLN A 26 -2.909 -3.413 -8.818 1.00 0.00 C ATOM 333 CG GLN A 26 -2.938 -4.802 -9.455 1.00 0.00 C ATOM 334 CD GLN A 26 -2.497 -4.706 -10.916 1.00 0.00 C ATOM 335 OE1 GLN A 26 -3.213 -5.116 -11.808 1.00 0.00 O ATOM 336 NE2 GLN A 26 -1.338 -4.178 -11.202 1.00 0.00 N ATOM 0 H GLN A 26 -4.006 -1.286 -9.794 1.00 0.00 H new ATOM 0 HA GLN A 26 -5.017 -3.808 -8.574 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -2.428 -2.703 -9.491 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -2.318 -3.434 -7.902 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -2.279 -5.477 -8.909 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -3.943 -5.220 -9.395 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -0.736 -3.833 -10.454 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -1.034 -4.110 -12.173 1.00 0.00 H new ATOM 345 N CYS A 27 -4.749 -1.122 -6.972 1.00 0.00 N ATOM 346 CA CYS A 27 -4.794 -0.497 -5.622 1.00 0.00 C ATOM 347 C CYS A 27 -5.453 0.879 -5.704 1.00 0.00 C ATOM 348 O CYS A 27 -5.209 1.644 -6.617 1.00 0.00 O ATOM 349 CB CYS A 27 -3.367 -0.342 -5.105 1.00 0.00 C ATOM 350 SG CYS A 27 -2.487 0.819 -6.172 1.00 0.00 S ATOM 0 H CYS A 27 -5.019 -0.512 -7.744 1.00 0.00 H new ATOM 0 HA CYS A 27 -5.373 -1.128 -4.948 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -3.375 0.021 -4.077 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.861 -1.307 -5.098 1.00 0.00 H new ATOM 355 N GLY A 28 -6.272 1.208 -4.744 1.00 0.00 N ATOM 356 CA GLY A 28 -6.932 2.541 -4.748 1.00 0.00 C ATOM 357 C GLY A 28 -6.093 3.487 -3.899 1.00 0.00 C ATOM 358 O GLY A 28 -5.951 4.655 -4.196 1.00 0.00 O ATOM 0 H GLY A 28 -6.513 0.608 -3.955 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -7.019 2.920 -5.766 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -7.943 2.466 -4.348 1.00 0.00 H new ATOM 362 N GLU A 29 -5.531 2.977 -2.844 1.00 0.00 N ATOM 363 CA GLU A 29 -4.689 3.824 -1.966 1.00 0.00 C ATOM 364 C GLU A 29 -3.573 2.961 -1.369 1.00 0.00 C ATOM 365 O GLU A 29 -3.508 1.771 -1.604 1.00 0.00 O ATOM 366 CB GLU A 29 -5.564 4.416 -0.858 1.00 0.00 C ATOM 367 CG GLU A 29 -5.753 3.395 0.270 1.00 0.00 C ATOM 368 CD GLU A 29 -4.603 3.523 1.270 1.00 0.00 C ATOM 369 OE1 GLU A 29 -4.312 4.639 1.668 1.00 0.00 O ATOM 370 OE2 GLU A 29 -4.031 2.503 1.620 1.00 0.00 O ATOM 0 H GLU A 29 -5.620 2.004 -2.551 1.00 0.00 H new ATOM 0 HA GLU A 29 -4.241 4.639 -2.534 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -5.102 5.322 -0.465 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -6.534 4.703 -1.265 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -6.706 3.563 0.772 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -5.782 2.385 -0.140 1.00 0.00 H new ATOM 377 N GLY A 30 -2.699 3.539 -0.593 1.00 0.00 N ATOM 378 CA GLY A 30 -1.607 2.727 0.013 1.00 0.00 C ATOM 379 C GLY A 30 -0.282 3.484 -0.070 1.00 0.00 C ATOM 380 O GLY A 30 -0.163 4.485 -0.748 1.00 0.00 O ATOM 0 H GLY A 30 -2.693 4.530 -0.353 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -1.843 2.505 1.054 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -1.522 1.772 -0.506 1.00 0.00 H new ATOM 384 N LEU A 31 0.712 3.007 0.625 1.00 0.00 N ATOM 385 CA LEU A 31 2.039 3.681 0.606 1.00 0.00 C ATOM 386 C LEU A 31 2.712 3.464 -0.748 1.00 0.00 C ATOM 387 O LEU A 31 3.546 4.241 -1.168 1.00 0.00 O ATOM 388 CB LEU A 31 2.922 3.077 1.699 1.00 0.00 C ATOM 389 CG LEU A 31 2.524 3.655 3.053 1.00 0.00 C ATOM 390 CD1 LEU A 31 1.709 2.618 3.827 1.00 0.00 C ATOM 391 CD2 LEU A 31 3.788 4.006 3.840 1.00 0.00 C ATOM 0 H LEU A 31 0.661 2.173 1.210 1.00 0.00 H new ATOM 0 HA LEU A 31 1.903 4.749 0.778 1.00 0.00 H new ATOM 0 HB2 LEU A 31 2.815 1.992 1.709 1.00 0.00 H new ATOM 0 HB3 LEU A 31 3.971 3.292 1.494 1.00 0.00 H new ATOM 0 HG LEU A 31 1.923 4.553 2.909 1.00 0.00 H new ATOM 0 HD11 LEU A 31 1.423 3.029 4.795 1.00 0.00 H new ATOM 0 HD12 LEU A 31 0.812 2.364 3.262 1.00 0.00 H new ATOM 0 HD13 LEU A 31 2.310 1.721 3.976 1.00 0.00 H new ATOM 0 HD21 LEU A 31 3.510 4.420 4.809 1.00 0.00 H new ATOM 0 HD22 LEU A 31 4.386 3.107 3.987 1.00 0.00 H new ATOM 0 HD23 LEU A 31 4.370 4.742 3.285 1.00 0.00 H new ATOM 403 N CYS A 32 2.374 2.405 -1.429 1.00 0.00 N ATOM 404 CA CYS A 32 3.017 2.145 -2.744 1.00 0.00 C ATOM 405 C CYS A 32 1.975 2.155 -3.857 1.00 0.00 C ATOM 406 O CYS A 32 2.246 1.755 -4.973 1.00 0.00 O ATOM 407 CB CYS A 32 3.709 0.786 -2.709 1.00 0.00 C ATOM 408 SG CYS A 32 5.495 1.035 -2.694 1.00 0.00 S ATOM 0 H CYS A 32 1.685 1.713 -1.134 1.00 0.00 H new ATOM 0 HA CYS A 32 3.749 2.929 -2.940 1.00 0.00 H new ATOM 0 HB2 CYS A 32 3.399 0.229 -1.825 1.00 0.00 H new ATOM 0 HB3 CYS A 32 3.419 0.194 -3.577 1.00 0.00 H new ATOM 413 N CYS A 33 0.789 2.610 -3.576 1.00 0.00 N ATOM 414 CA CYS A 33 -0.247 2.640 -4.643 1.00 0.00 C ATOM 415 C CYS A 33 -0.002 3.849 -5.550 1.00 0.00 C ATOM 416 O CYS A 33 -0.533 4.921 -5.335 1.00 0.00 O ATOM 417 CB CYS A 33 -1.641 2.726 -4.020 1.00 0.00 C ATOM 418 SG CYS A 33 -2.875 2.610 -5.334 1.00 0.00 S ATOM 0 H CYS A 33 0.493 2.959 -2.664 1.00 0.00 H new ATOM 0 HA CYS A 33 -0.186 1.725 -5.233 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.782 1.922 -3.298 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -1.755 3.665 -3.478 1.00 0.00 H new ATOM 423 N GLU A 34 0.804 3.681 -6.566 1.00 0.00 N ATOM 424 CA GLU A 34 1.094 4.808 -7.494 1.00 0.00 C ATOM 425 C GLU A 34 0.311 4.597 -8.788 1.00 0.00 C ATOM 426 O GLU A 34 0.347 3.535 -9.378 1.00 0.00 O ATOM 427 CB GLU A 34 2.594 4.840 -7.800 1.00 0.00 C ATOM 428 CG GLU A 34 3.363 5.175 -6.522 1.00 0.00 C ATOM 429 CD GLU A 34 4.859 4.969 -6.755 1.00 0.00 C ATOM 430 OE1 GLU A 34 5.215 3.947 -7.318 1.00 0.00 O ATOM 431 OE2 GLU A 34 5.625 5.836 -6.366 1.00 0.00 O ATOM 0 H GLU A 34 1.275 2.805 -6.792 1.00 0.00 H new ATOM 0 HA GLU A 34 0.800 5.753 -7.036 1.00 0.00 H new ATOM 0 HB2 GLU A 34 2.918 3.875 -8.191 1.00 0.00 H new ATOM 0 HB3 GLU A 34 2.804 5.583 -8.570 1.00 0.00 H new ATOM 0 HG2 GLU A 34 3.169 6.207 -6.229 1.00 0.00 H new ATOM 0 HG3 GLU A 34 3.022 4.541 -5.703 1.00 0.00 H new ATOM 438 N GLN A 35 -0.410 5.588 -9.226 1.00 0.00 N ATOM 439 CA GLN A 35 -1.206 5.425 -10.470 1.00 0.00 C ATOM 440 C GLN A 35 -2.200 4.285 -10.253 1.00 0.00 C ATOM 441 O GLN A 35 -2.626 3.629 -11.182 1.00 0.00 O ATOM 442 CB GLN A 35 -0.282 5.089 -11.644 1.00 0.00 C ATOM 443 CG GLN A 35 -0.615 5.994 -12.833 1.00 0.00 C ATOM 444 CD GLN A 35 -1.940 5.552 -13.459 1.00 0.00 C ATOM 445 OE1 GLN A 35 -2.957 6.188 -13.269 1.00 0.00 O ATOM 446 NE2 GLN A 35 -1.970 4.479 -14.202 1.00 0.00 N ATOM 0 H GLN A 35 -0.482 6.501 -8.778 1.00 0.00 H new ATOM 0 HA GLN A 35 -1.734 6.350 -10.700 1.00 0.00 H new ATOM 0 HB2 GLN A 35 0.759 5.224 -11.351 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -0.400 4.043 -11.926 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -0.684 7.031 -12.505 1.00 0.00 H new ATOM 0 HG3 GLN A 35 0.183 5.946 -13.574 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -1.116 3.945 -14.361 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -2.848 4.175 -14.623 1.00 0.00 H new ATOM 455 N CYS A 36 -2.559 4.044 -9.021 1.00 0.00 N ATOM 456 CA CYS A 36 -3.513 2.944 -8.715 1.00 0.00 C ATOM 457 C CYS A 36 -2.889 1.605 -9.106 1.00 0.00 C ATOM 458 O CYS A 36 -3.576 0.674 -9.477 1.00 0.00 O ATOM 459 CB CYS A 36 -4.806 3.141 -9.501 1.00 0.00 C ATOM 460 SG CYS A 36 -5.892 4.276 -8.611 1.00 0.00 S ATOM 0 H CYS A 36 -2.229 4.566 -8.209 1.00 0.00 H new ATOM 0 HA CYS A 36 -3.734 2.953 -7.648 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -4.584 3.537 -10.492 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -5.305 2.183 -9.645 1.00 0.00 H new ATOM 465 N LYS A 37 -1.592 1.502 -9.031 1.00 0.00 N ATOM 466 CA LYS A 37 -0.925 0.224 -9.404 1.00 0.00 C ATOM 467 C LYS A 37 0.011 -0.213 -8.276 1.00 0.00 C ATOM 468 O LYS A 37 0.425 0.584 -7.457 1.00 0.00 O ATOM 469 CB LYS A 37 -0.118 0.430 -10.686 1.00 0.00 C ATOM 470 CG LYS A 37 -1.073 0.632 -11.864 1.00 0.00 C ATOM 471 CD LYS A 37 -0.893 -0.505 -12.870 1.00 0.00 C ATOM 472 CE LYS A 37 -2.062 -0.502 -13.856 1.00 0.00 C ATOM 473 NZ LYS A 37 -1.599 -1.021 -15.175 1.00 0.00 N ATOM 0 H LYS A 37 -0.965 2.247 -8.728 1.00 0.00 H new ATOM 0 HA LYS A 37 -1.679 -0.546 -9.567 1.00 0.00 H new ATOM 0 HB2 LYS A 37 0.536 1.296 -10.582 1.00 0.00 H new ATOM 0 HB3 LYS A 37 0.523 -0.433 -10.868 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -2.103 0.658 -11.510 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -0.877 1.591 -12.344 1.00 0.00 H new ATOM 0 HD2 LYS A 37 0.049 -0.386 -13.406 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -0.845 -1.461 -12.349 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -2.875 -1.120 -13.475 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -2.455 0.509 -13.968 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -2.393 -1.020 -15.847 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -0.837 -0.414 -15.539 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -1.244 -1.992 -15.061 1.00 0.00 H new ATOM 487 N PHE A 38 0.347 -1.472 -8.226 1.00 0.00 N ATOM 488 CA PHE A 38 1.257 -1.959 -7.150 1.00 0.00 C ATOM 489 C PHE A 38 2.705 -1.627 -7.510 1.00 0.00 C ATOM 490 O PHE A 38 3.227 -2.091 -8.504 1.00 0.00 O ATOM 491 CB PHE A 38 1.119 -3.477 -7.014 1.00 0.00 C ATOM 492 CG PHE A 38 -0.121 -3.816 -6.221 1.00 0.00 C ATOM 493 CD1 PHE A 38 -0.437 -3.090 -5.065 1.00 0.00 C ATOM 494 CD2 PHE A 38 -0.952 -4.862 -6.638 1.00 0.00 C ATOM 495 CE1 PHE A 38 -1.585 -3.410 -4.330 1.00 0.00 C ATOM 496 CE2 PHE A 38 -2.099 -5.182 -5.902 1.00 0.00 C ATOM 497 CZ PHE A 38 -2.416 -4.456 -4.749 1.00 0.00 C ATOM 0 H PHE A 38 0.031 -2.185 -8.883 1.00 0.00 H new ATOM 0 HA PHE A 38 0.990 -1.474 -6.211 1.00 0.00 H new ATOM 0 HB2 PHE A 38 1.065 -3.935 -8.002 1.00 0.00 H new ATOM 0 HB3 PHE A 38 2.000 -3.887 -6.520 1.00 0.00 H new ATOM 0 HD1 PHE A 38 0.205 -2.284 -4.741 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -0.708 -5.423 -7.528 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -1.830 -2.850 -3.440 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -2.739 -5.990 -6.224 1.00 0.00 H new ATOM 0 HZ PHE A 38 -3.302 -4.702 -4.182 1.00 0.00 H new ATOM 507 N SER A 39 3.371 -0.839 -6.708 1.00 0.00 N ATOM 508 CA SER A 39 4.790 -0.506 -7.015 1.00 0.00 C ATOM 509 C SER A 39 5.601 -1.802 -7.044 1.00 0.00 C ATOM 510 O SER A 39 5.062 -2.880 -6.889 1.00 0.00 O ATOM 511 CB SER A 39 5.353 0.426 -5.939 1.00 0.00 C ATOM 512 OG SER A 39 5.139 1.776 -6.327 1.00 0.00 O ATOM 0 H SER A 39 2.996 -0.415 -5.860 1.00 0.00 H new ATOM 0 HA SER A 39 4.849 -0.004 -7.981 1.00 0.00 H new ATOM 0 HB2 SER A 39 4.869 0.230 -4.982 1.00 0.00 H new ATOM 0 HB3 SER A 39 6.418 0.240 -5.802 1.00 0.00 H new ATOM 0 HG SER A 39 5.878 2.074 -6.897 1.00 0.00 H new ATOM 518 N ARG A 40 6.887 -1.715 -7.240 1.00 0.00 N ATOM 519 CA ARG A 40 7.709 -2.957 -7.275 1.00 0.00 C ATOM 520 C ARG A 40 8.194 -3.291 -5.861 1.00 0.00 C ATOM 521 O ARG A 40 8.250 -2.441 -4.996 1.00 0.00 O ATOM 522 CB ARG A 40 8.918 -2.750 -8.192 1.00 0.00 C ATOM 523 CG ARG A 40 8.578 -3.234 -9.604 1.00 0.00 C ATOM 524 CD ARG A 40 9.659 -4.204 -10.090 1.00 0.00 C ATOM 525 NE ARG A 40 9.916 -5.232 -9.041 1.00 0.00 N ATOM 526 CZ ARG A 40 10.798 -6.172 -9.252 1.00 0.00 C ATOM 527 NH1 ARG A 40 11.272 -6.367 -10.452 1.00 0.00 N ATOM 528 NH2 ARG A 40 11.202 -6.919 -8.262 1.00 0.00 N ATOM 0 H ARG A 40 7.402 -0.845 -7.377 1.00 0.00 H new ATOM 0 HA ARG A 40 7.102 -3.779 -7.656 1.00 0.00 H new ATOM 0 HB2 ARG A 40 9.194 -1.696 -8.214 1.00 0.00 H new ATOM 0 HB3 ARG A 40 9.778 -3.297 -7.806 1.00 0.00 H new ATOM 0 HG2 ARG A 40 7.606 -3.727 -9.606 1.00 0.00 H new ATOM 0 HG3 ARG A 40 8.506 -2.384 -10.283 1.00 0.00 H new ATOM 0 HD2 ARG A 40 9.341 -4.685 -11.015 1.00 0.00 H new ATOM 0 HD3 ARG A 40 10.577 -3.660 -10.313 1.00 0.00 H new ATOM 0 HE ARG A 40 9.404 -5.201 -8.160 1.00 0.00 H new ATOM 0 HH11 ARG A 40 10.954 -5.785 -11.227 1.00 0.00 H new ATOM 0 HH12 ARG A 40 11.961 -7.101 -10.615 1.00 0.00 H new ATOM 0 HH21 ARG A 40 10.829 -6.769 -7.325 1.00 0.00 H new ATOM 0 HH22 ARG A 40 11.891 -7.653 -8.425 1.00 0.00 H new ATOM 542 N ALA A 41 8.543 -4.527 -5.620 1.00 0.00 N ATOM 543 CA ALA A 41 9.021 -4.920 -4.261 1.00 0.00 C ATOM 544 C ALA A 41 10.399 -4.314 -4.014 1.00 0.00 C ATOM 545 O ALA A 41 11.099 -3.944 -4.935 1.00 0.00 O ATOM 546 CB ALA A 41 9.106 -6.445 -4.170 1.00 0.00 C ATOM 0 H ALA A 41 8.518 -5.282 -6.305 1.00 0.00 H new ATOM 0 HA ALA A 41 8.323 -4.553 -3.509 1.00 0.00 H new ATOM 0 HB1 ALA A 41 9.455 -6.731 -3.178 1.00 0.00 H new ATOM 0 HB2 ALA A 41 8.120 -6.876 -4.346 1.00 0.00 H new ATOM 0 HB3 ALA A 41 9.803 -6.816 -4.921 1.00 0.00 H new ATOM 552 N GLY A 42 10.784 -4.186 -2.776 1.00 0.00 N ATOM 553 CA GLY A 42 12.104 -3.577 -2.481 1.00 0.00 C ATOM 554 C GLY A 42 12.011 -2.099 -2.832 1.00 0.00 C ATOM 555 O GLY A 42 12.990 -1.456 -3.152 1.00 0.00 O ATOM 0 H GLY A 42 10.243 -4.476 -1.961 1.00 0.00 H new ATOM 0 HA2 GLY A 42 12.360 -3.707 -1.429 1.00 0.00 H new ATOM 0 HA3 GLY A 42 12.889 -4.061 -3.062 1.00 0.00 H new ATOM 559 N LYS A 43 10.823 -1.560 -2.779 1.00 0.00 N ATOM 560 CA LYS A 43 10.644 -0.119 -3.117 1.00 0.00 C ATOM 561 C LYS A 43 10.518 0.675 -1.820 1.00 0.00 C ATOM 562 O LYS A 43 9.861 0.261 -0.889 1.00 0.00 O ATOM 563 CB LYS A 43 9.383 0.039 -3.989 1.00 0.00 C ATOM 564 CG LYS A 43 8.765 1.442 -3.848 1.00 0.00 C ATOM 565 CD LYS A 43 9.113 2.274 -5.082 1.00 0.00 C ATOM 566 CE LYS A 43 9.126 3.758 -4.711 1.00 0.00 C ATOM 567 NZ LYS A 43 7.742 4.302 -4.800 1.00 0.00 N ATOM 0 H LYS A 43 9.970 -2.054 -2.517 1.00 0.00 H new ATOM 0 HA LYS A 43 11.500 0.258 -3.677 1.00 0.00 H new ATOM 0 HB2 LYS A 43 9.637 -0.143 -5.033 1.00 0.00 H new ATOM 0 HB3 LYS A 43 8.647 -0.713 -3.704 1.00 0.00 H new ATOM 0 HG2 LYS A 43 7.683 1.366 -3.740 1.00 0.00 H new ATOM 0 HG3 LYS A 43 9.142 1.929 -2.949 1.00 0.00 H new ATOM 0 HD2 LYS A 43 10.087 1.977 -5.471 1.00 0.00 H new ATOM 0 HD3 LYS A 43 8.385 2.093 -5.873 1.00 0.00 H new ATOM 0 HE2 LYS A 43 9.516 3.888 -3.701 1.00 0.00 H new ATOM 0 HE3 LYS A 43 9.788 4.306 -5.381 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 7.562 4.928 -3.989 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 7.637 4.841 -5.683 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 7.059 3.518 -4.790 1.00 0.00 H new ATOM 581 N ILE A 44 11.142 1.813 -1.749 1.00 0.00 N ATOM 582 CA ILE A 44 11.052 2.619 -0.506 1.00 0.00 C ATOM 583 C ILE A 44 9.619 3.126 -0.331 1.00 0.00 C ATOM 584 O ILE A 44 9.070 3.803 -1.178 1.00 0.00 O ATOM 585 CB ILE A 44 12.048 3.789 -0.575 1.00 0.00 C ATOM 586 CG1 ILE A 44 13.356 3.346 0.074 1.00 0.00 C ATOM 587 CG2 ILE A 44 11.511 5.004 0.190 1.00 0.00 C ATOM 588 CD1 ILE A 44 13.076 2.959 1.527 1.00 0.00 C ATOM 0 H ILE A 44 11.708 2.219 -2.494 1.00 0.00 H new ATOM 0 HA ILE A 44 11.308 2.003 0.356 1.00 0.00 H new ATOM 0 HB ILE A 44 12.199 4.067 -1.618 1.00 0.00 H new ATOM 0 HG12 ILE A 44 13.779 2.500 -0.468 1.00 0.00 H new ATOM 0 HG13 ILE A 44 14.090 4.151 0.032 1.00 0.00 H new ATOM 0 HG21 ILE A 44 12.231 5.820 0.128 1.00 0.00 H new ATOM 0 HG22 ILE A 44 10.565 5.321 -0.249 1.00 0.00 H new ATOM 0 HG23 ILE A 44 11.355 4.736 1.235 1.00 0.00 H new ATOM 0 HD11 ILE A 44 14.003 2.640 2.004 1.00 0.00 H new ATOM 0 HD12 ILE A 44 12.671 3.819 2.061 1.00 0.00 H new ATOM 0 HD13 ILE A 44 12.355 2.142 1.553 1.00 0.00 H new ATOM 600 N CYS A 45 9.025 2.802 0.779 1.00 0.00 N ATOM 601 CA CYS A 45 7.632 3.253 1.061 1.00 0.00 C ATOM 602 C CYS A 45 7.678 4.234 2.224 1.00 0.00 C ATOM 603 O CYS A 45 6.800 5.054 2.405 1.00 0.00 O ATOM 604 CB CYS A 45 6.739 2.066 1.437 1.00 0.00 C ATOM 605 SG CYS A 45 7.719 0.554 1.649 1.00 0.00 S ATOM 0 H CYS A 45 9.449 2.236 1.515 1.00 0.00 H new ATOM 0 HA CYS A 45 7.217 3.723 0.169 1.00 0.00 H new ATOM 0 HB2 CYS A 45 6.203 2.288 2.360 1.00 0.00 H new ATOM 0 HB3 CYS A 45 5.989 1.911 0.662 1.00 0.00 H new ATOM 610 N ARG A 46 8.711 4.152 3.007 1.00 0.00 N ATOM 611 CA ARG A 46 8.852 5.071 4.167 1.00 0.00 C ATOM 612 C ARG A 46 10.313 5.084 4.612 1.00 0.00 C ATOM 613 O ARG A 46 11.085 4.214 4.260 1.00 0.00 O ATOM 614 CB ARG A 46 7.964 4.590 5.317 1.00 0.00 C ATOM 615 CG ARG A 46 7.657 5.760 6.255 1.00 0.00 C ATOM 616 CD ARG A 46 6.949 6.870 5.475 1.00 0.00 C ATOM 617 NE ARG A 46 6.289 7.804 6.431 1.00 0.00 N ATOM 618 CZ ARG A 46 5.663 8.861 5.988 1.00 0.00 C ATOM 619 NH1 ARG A 46 5.778 9.212 4.736 1.00 0.00 N ATOM 620 NH2 ARG A 46 4.923 9.568 6.798 1.00 0.00 N ATOM 0 H ARG A 46 9.472 3.482 2.893 1.00 0.00 H new ATOM 0 HA ARG A 46 8.545 6.077 3.881 1.00 0.00 H new ATOM 0 HB2 ARG A 46 7.037 4.174 4.924 1.00 0.00 H new ATOM 0 HB3 ARG A 46 8.464 3.792 5.866 1.00 0.00 H new ATOM 0 HG2 ARG A 46 7.029 5.423 7.080 1.00 0.00 H new ATOM 0 HG3 ARG A 46 8.580 6.141 6.692 1.00 0.00 H new ATOM 0 HD2 ARG A 46 7.667 7.411 4.858 1.00 0.00 H new ATOM 0 HD3 ARG A 46 6.209 6.440 4.800 1.00 0.00 H new ATOM 0 HE ARG A 46 6.326 7.617 7.433 1.00 0.00 H new ATOM 0 HH11 ARG A 46 6.357 8.661 4.103 1.00 0.00 H new ATOM 0 HH12 ARG A 46 5.289 10.038 4.391 1.00 0.00 H new ATOM 0 HH21 ARG A 46 4.834 9.295 7.777 1.00 0.00 H new ATOM 0 HH22 ARG A 46 4.434 10.394 6.452 1.00 0.00 H new ATOM 634 N ILE A 47 10.704 6.058 5.383 1.00 0.00 N ATOM 635 CA ILE A 47 12.116 6.111 5.842 1.00 0.00 C ATOM 636 C ILE A 47 12.222 5.470 7.232 1.00 0.00 C ATOM 637 O ILE A 47 11.254 5.383 7.961 1.00 0.00 O ATOM 638 CB ILE A 47 12.587 7.575 5.875 1.00 0.00 C ATOM 639 CG1 ILE A 47 14.068 7.635 5.498 1.00 0.00 C ATOM 640 CG2 ILE A 47 12.393 8.180 7.272 1.00 0.00 C ATOM 641 CD1 ILE A 47 14.474 9.089 5.257 1.00 0.00 C ATOM 0 H ILE A 47 10.108 6.817 5.714 1.00 0.00 H new ATOM 0 HA ILE A 47 12.755 5.557 5.155 1.00 0.00 H new ATOM 0 HB ILE A 47 11.994 8.149 5.163 1.00 0.00 H new ATOM 0 HG12 ILE A 47 14.675 7.204 6.294 1.00 0.00 H new ATOM 0 HG13 ILE A 47 14.250 7.042 4.602 1.00 0.00 H new ATOM 0 HG21 ILE A 47 12.733 9.216 7.270 1.00 0.00 H new ATOM 0 HG22 ILE A 47 11.337 8.145 7.540 1.00 0.00 H new ATOM 0 HG23 ILE A 47 12.971 7.609 7.999 1.00 0.00 H new ATOM 0 HD11 ILE A 47 15.529 9.132 4.988 1.00 0.00 H new ATOM 0 HD12 ILE A 47 13.876 9.504 4.446 1.00 0.00 H new ATOM 0 HD13 ILE A 47 14.307 9.669 6.165 1.00 0.00 H new ATOM 653 N ALA A 48 13.389 5.025 7.602 1.00 0.00 N ATOM 654 CA ALA A 48 13.553 4.395 8.940 1.00 0.00 C ATOM 655 C ALA A 48 14.164 5.410 9.910 1.00 0.00 C ATOM 656 O ALA A 48 15.365 5.580 9.971 1.00 0.00 O ATOM 657 CB ALA A 48 14.479 3.182 8.820 1.00 0.00 C ATOM 0 H ALA A 48 14.236 5.070 7.036 1.00 0.00 H new ATOM 0 HA ALA A 48 12.581 4.075 9.314 1.00 0.00 H new ATOM 0 HB1 ALA A 48 14.601 2.719 9.799 1.00 0.00 H new ATOM 0 HB2 ALA A 48 14.045 2.460 8.128 1.00 0.00 H new ATOM 0 HB3 ALA A 48 15.452 3.502 8.447 1.00 0.00 H new ATOM 663 N ARG A 49 13.344 6.087 10.666 1.00 0.00 N ATOM 664 CA ARG A 49 13.874 7.093 11.629 1.00 0.00 C ATOM 665 C ARG A 49 14.550 6.374 12.798 1.00 0.00 C ATOM 666 O ARG A 49 13.904 5.734 13.604 1.00 0.00 O ATOM 667 CB ARG A 49 12.722 7.951 12.157 1.00 0.00 C ATOM 668 CG ARG A 49 12.506 9.145 11.226 1.00 0.00 C ATOM 669 CD ARG A 49 11.647 10.193 11.935 1.00 0.00 C ATOM 670 NE ARG A 49 12.529 11.175 12.626 1.00 0.00 N ATOM 671 CZ ARG A 49 12.011 12.076 13.416 1.00 0.00 C ATOM 672 NH1 ARG A 49 11.099 12.892 12.964 1.00 0.00 N ATOM 673 NH2 ARG A 49 12.402 12.158 14.658 1.00 0.00 N ATOM 0 H ARG A 49 12.329 5.987 10.658 1.00 0.00 H new ATOM 0 HA ARG A 49 14.601 7.730 11.125 1.00 0.00 H new ATOM 0 HB2 ARG A 49 11.811 7.356 12.220 1.00 0.00 H new ATOM 0 HB3 ARG A 49 12.946 8.299 13.165 1.00 0.00 H new ATOM 0 HG2 ARG A 49 13.466 9.577 10.942 1.00 0.00 H new ATOM 0 HG3 ARG A 49 12.018 8.820 10.307 1.00 0.00 H new ATOM 0 HD2 ARG A 49 11.010 10.705 11.214 1.00 0.00 H new ATOM 0 HD3 ARG A 49 10.987 9.710 12.656 1.00 0.00 H new ATOM 0 HE ARG A 49 13.538 11.143 12.482 1.00 0.00 H new ATOM 0 HH11 ARG A 49 10.791 12.826 11.994 1.00 0.00 H new ATOM 0 HH12 ARG A 49 10.694 13.596 13.581 1.00 0.00 H new ATOM 0 HH21 ARG A 49 13.113 11.518 15.012 1.00 0.00 H new ATOM 0 HH22 ARG A 49 11.997 12.862 15.275 1.00 0.00 H new ATOM 687 N GLY A 50 15.848 6.471 12.896 1.00 0.00 N ATOM 688 CA GLY A 50 16.565 5.792 14.011 1.00 0.00 C ATOM 689 C GLY A 50 17.848 5.160 13.475 1.00 0.00 C ATOM 690 O GLY A 50 18.840 5.829 13.259 1.00 0.00 O ATOM 0 H GLY A 50 16.443 6.992 12.251 1.00 0.00 H new ATOM 0 HA2 GLY A 50 16.800 6.509 14.798 1.00 0.00 H new ATOM 0 HA3 GLY A 50 15.928 5.028 14.456 1.00 0.00 H new ATOM 694 N ASP A 51 17.837 3.876 13.260 1.00 0.00 N ATOM 695 CA ASP A 51 19.053 3.197 12.736 1.00 0.00 C ATOM 696 C ASP A 51 18.687 1.790 12.262 1.00 0.00 C ATOM 697 O ASP A 51 19.351 0.825 12.586 1.00 0.00 O ATOM 698 CB ASP A 51 20.101 3.103 13.845 1.00 0.00 C ATOM 699 CG ASP A 51 21.185 4.158 13.617 1.00 0.00 C ATOM 700 OD1 ASP A 51 21.053 4.922 12.675 1.00 0.00 O ATOM 701 OD2 ASP A 51 22.131 4.184 14.388 1.00 0.00 O ATOM 0 H ASP A 51 17.037 3.266 13.425 1.00 0.00 H new ATOM 0 HA ASP A 51 19.457 3.769 11.900 1.00 0.00 H new ATOM 0 HB2 ASP A 51 19.631 3.254 14.817 1.00 0.00 H new ATOM 0 HB3 ASP A 51 20.545 2.108 13.856 1.00 0.00 H new ATOM 706 N TRP A 52 17.638 1.662 11.495 1.00 0.00 N ATOM 707 CA TRP A 52 17.236 0.312 11.005 1.00 0.00 C ATOM 708 C TRP A 52 17.001 0.367 9.493 1.00 0.00 C ATOM 709 O TRP A 52 17.362 1.322 8.833 1.00 0.00 O ATOM 710 CB TRP A 52 15.950 -0.153 11.706 1.00 0.00 C ATOM 711 CG TRP A 52 15.288 0.994 12.407 1.00 0.00 C ATOM 712 CD1 TRP A 52 14.489 1.909 11.814 1.00 0.00 C ATOM 713 CD2 TRP A 52 15.354 1.360 13.817 1.00 0.00 C ATOM 714 NE1 TRP A 52 14.058 2.814 12.769 1.00 0.00 N ATOM 715 CE2 TRP A 52 14.566 2.518 14.019 1.00 0.00 C ATOM 716 CE3 TRP A 52 16.015 0.808 14.928 1.00 0.00 C ATOM 717 CZ2 TRP A 52 14.436 3.106 15.278 1.00 0.00 C ATOM 718 CZ3 TRP A 52 15.888 1.397 16.198 1.00 0.00 C ATOM 719 CH2 TRP A 52 15.099 2.543 16.372 1.00 0.00 C ATOM 0 H TRP A 52 17.043 2.432 11.187 1.00 0.00 H new ATOM 0 HA TRP A 52 18.034 -0.395 11.230 1.00 0.00 H new ATOM 0 HB2 TRP A 52 15.266 -0.583 10.975 1.00 0.00 H new ATOM 0 HB3 TRP A 52 16.184 -0.939 12.424 1.00 0.00 H new ATOM 0 HD1 TRP A 52 14.229 1.931 10.766 1.00 0.00 H new ATOM 0 HE1 TRP A 52 13.441 3.602 12.574 1.00 0.00 H new ATOM 0 HE3 TRP A 52 16.625 -0.075 14.805 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 13.828 3.989 15.406 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 16.401 0.965 17.044 1.00 0.00 H new ATOM 0 HH2 TRP A 52 15.004 2.990 17.350 1.00 0.00 H new ATOM 730 N ASN A 53 16.405 -0.652 8.937 1.00 0.00 N ATOM 731 CA ASN A 53 16.156 -0.663 7.467 1.00 0.00 C ATOM 732 C ASN A 53 14.974 0.251 7.134 1.00 0.00 C ATOM 733 O ASN A 53 13.996 0.304 7.851 1.00 0.00 O ATOM 734 CB ASN A 53 15.835 -2.090 7.017 1.00 0.00 C ATOM 735 CG ASN A 53 17.132 -2.889 6.887 1.00 0.00 C ATOM 736 OD1 ASN A 53 17.864 -2.732 5.930 1.00 0.00 O ATOM 737 ND2 ASN A 53 17.451 -3.747 7.817 1.00 0.00 N ATOM 0 H ASN A 53 16.079 -1.479 9.438 1.00 0.00 H new ATOM 0 HA ASN A 53 17.046 -0.305 6.949 1.00 0.00 H new ATOM 0 HB2 ASN A 53 15.171 -2.569 7.737 1.00 0.00 H new ATOM 0 HB3 ASN A 53 15.310 -2.072 6.062 1.00 0.00 H new ATOM 0 HD21 ASN A 53 18.314 -4.285 7.740 1.00 0.00 H new ATOM 0 HD22 ASN A 53 16.837 -3.880 8.621 1.00 0.00 H new ATOM 744 N ASP A 54 15.059 0.969 6.047 1.00 0.00 N ATOM 745 CA ASP A 54 13.943 1.877 5.661 1.00 0.00 C ATOM 746 C ASP A 54 12.678 1.052 5.414 1.00 0.00 C ATOM 747 O ASP A 54 12.524 -0.036 5.934 1.00 0.00 O ATOM 748 CB ASP A 54 14.321 2.630 4.384 1.00 0.00 C ATOM 749 CG ASP A 54 15.702 3.265 4.559 1.00 0.00 C ATOM 750 OD1 ASP A 54 16.606 2.565 4.987 1.00 0.00 O ATOM 751 OD2 ASP A 54 15.834 4.441 4.263 1.00 0.00 O ATOM 0 H ASP A 54 15.855 0.965 5.409 1.00 0.00 H new ATOM 0 HA ASP A 54 13.758 2.592 6.463 1.00 0.00 H new ATOM 0 HB2 ASP A 54 14.327 1.947 3.534 1.00 0.00 H new ATOM 0 HB3 ASP A 54 13.579 3.399 4.169 1.00 0.00 H new ATOM 756 N ASP A 55 11.769 1.559 4.626 1.00 0.00 N ATOM 757 CA ASP A 55 10.516 0.799 4.350 1.00 0.00 C ATOM 758 C ASP A 55 10.524 0.299 2.903 1.00 0.00 C ATOM 759 O ASP A 55 10.396 1.065 1.971 1.00 0.00 O ATOM 760 CB ASP A 55 9.307 1.713 4.565 1.00 0.00 C ATOM 761 CG ASP A 55 8.575 1.303 5.844 1.00 0.00 C ATOM 762 OD1 ASP A 55 9.236 1.165 6.861 1.00 0.00 O ATOM 763 OD2 ASP A 55 7.370 1.133 5.784 1.00 0.00 O ATOM 0 H ASP A 55 11.839 2.465 4.162 1.00 0.00 H new ATOM 0 HA ASP A 55 10.455 -0.053 5.027 1.00 0.00 H new ATOM 0 HB2 ASP A 55 9.631 2.751 4.636 1.00 0.00 H new ATOM 0 HB3 ASP A 55 8.633 1.648 3.711 1.00 0.00 H new ATOM 768 N ARG A 56 10.668 -0.985 2.710 1.00 0.00 N ATOM 769 CA ARG A 56 10.682 -1.541 1.327 1.00 0.00 C ATOM 770 C ARG A 56 9.311 -2.126 1.006 1.00 0.00 C ATOM 771 O ARG A 56 8.788 -2.951 1.728 1.00 0.00 O ATOM 772 CB ARG A 56 11.739 -2.642 1.233 1.00 0.00 C ATOM 773 CG ARG A 56 13.076 -2.109 1.748 1.00 0.00 C ATOM 774 CD ARG A 56 14.009 -1.847 0.565 1.00 0.00 C ATOM 775 NE ARG A 56 15.355 -2.413 0.860 1.00 0.00 N ATOM 776 CZ ARG A 56 16.377 -1.621 1.035 1.00 0.00 C ATOM 777 NH1 ARG A 56 16.199 -0.426 1.529 1.00 0.00 N ATOM 778 NH2 ARG A 56 17.576 -2.026 0.719 1.00 0.00 N ATOM 0 H ARG A 56 10.777 -1.674 3.454 1.00 0.00 H new ATOM 0 HA ARG A 56 10.918 -0.749 0.616 1.00 0.00 H new ATOM 0 HB2 ARG A 56 11.431 -3.508 1.819 1.00 0.00 H new ATOM 0 HB3 ARG A 56 11.842 -2.975 0.200 1.00 0.00 H new ATOM 0 HG2 ARG A 56 12.920 -1.190 2.313 1.00 0.00 H new ATOM 0 HG3 ARG A 56 13.529 -2.829 2.430 1.00 0.00 H new ATOM 0 HD2 ARG A 56 13.603 -2.299 -0.340 1.00 0.00 H new ATOM 0 HD3 ARG A 56 14.086 -0.776 0.379 1.00 0.00 H new ATOM 0 HE ARG A 56 15.478 -3.423 0.925 1.00 0.00 H new ATOM 0 HH11 ARG A 56 15.261 -0.112 1.778 1.00 0.00 H new ATOM 0 HH12 ARG A 56 16.998 0.193 1.666 1.00 0.00 H new ATOM 0 HH21 ARG A 56 17.714 -2.961 0.335 1.00 0.00 H new ATOM 0 HH22 ARG A 56 18.376 -1.408 0.855 1.00 0.00 H new ATOM 792 N CYS A 57 8.730 -1.704 -0.077 1.00 0.00 N ATOM 793 CA CYS A 57 7.397 -2.231 -0.456 1.00 0.00 C ATOM 794 C CYS A 57 7.540 -3.689 -0.869 1.00 0.00 C ATOM 795 O CYS A 57 8.510 -4.066 -1.503 1.00 0.00 O ATOM 796 CB CYS A 57 6.851 -1.428 -1.631 1.00 0.00 C ATOM 797 SG CYS A 57 6.095 0.091 -1.018 1.00 0.00 S ATOM 0 H CYS A 57 9.123 -1.014 -0.718 1.00 0.00 H new ATOM 0 HA CYS A 57 6.714 -2.150 0.390 1.00 0.00 H new ATOM 0 HB2 CYS A 57 7.654 -1.192 -2.329 1.00 0.00 H new ATOM 0 HB3 CYS A 57 6.116 -2.018 -2.179 1.00 0.00 H new ATOM 802 N THR A 58 6.584 -4.508 -0.511 1.00 0.00 N ATOM 803 CA THR A 58 6.650 -5.950 -0.874 1.00 0.00 C ATOM 804 C THR A 58 6.516 -6.102 -2.390 1.00 0.00 C ATOM 805 O THR A 58 6.851 -7.125 -2.953 1.00 0.00 O ATOM 806 CB THR A 58 5.508 -6.700 -0.181 1.00 0.00 C ATOM 807 OG1 THR A 58 4.748 -5.785 0.596 1.00 0.00 O ATOM 808 CG2 THR A 58 6.088 -7.785 0.727 1.00 0.00 C ATOM 0 H THR A 58 5.757 -4.235 0.020 1.00 0.00 H new ATOM 0 HA THR A 58 7.606 -6.364 -0.553 1.00 0.00 H new ATOM 0 HB THR A 58 4.866 -7.162 -0.931 1.00 0.00 H new ATOM 0 HG1 THR A 58 4.443 -6.227 1.416 1.00 0.00 H new ATOM 0 HG21 THR A 58 5.276 -8.319 1.220 1.00 0.00 H new ATOM 0 HG22 THR A 58 6.673 -8.485 0.130 1.00 0.00 H new ATOM 0 HG23 THR A 58 6.730 -7.326 1.479 1.00 0.00 H new ATOM 816 N GLY A 59 6.035 -5.088 -3.057 1.00 0.00 N ATOM 817 CA GLY A 59 5.886 -5.173 -4.537 1.00 0.00 C ATOM 818 C GLY A 59 4.406 -5.277 -4.905 1.00 0.00 C ATOM 819 O GLY A 59 3.868 -4.436 -5.597 1.00 0.00 O ATOM 0 H GLY A 59 5.739 -4.205 -2.641 1.00 0.00 H new ATOM 0 HA2 GLY A 59 6.326 -4.293 -5.007 1.00 0.00 H new ATOM 0 HA3 GLY A 59 6.426 -6.040 -4.917 1.00 0.00 H new ATOM 823 N GLN A 60 3.744 -6.304 -4.452 1.00 0.00 N ATOM 824 CA GLN A 60 2.301 -6.461 -4.783 1.00 0.00 C ATOM 825 C GLN A 60 1.449 -5.876 -3.654 1.00 0.00 C ATOM 826 O GLN A 60 0.236 -5.850 -3.731 1.00 0.00 O ATOM 827 CB GLN A 60 1.977 -7.947 -4.950 1.00 0.00 C ATOM 828 CG GLN A 60 2.156 -8.664 -3.611 1.00 0.00 C ATOM 829 CD GLN A 60 2.020 -10.174 -3.819 1.00 0.00 C ATOM 830 OE1 GLN A 60 2.913 -10.809 -4.343 1.00 0.00 O ATOM 831 NE2 GLN A 60 0.932 -10.779 -3.426 1.00 0.00 N ATOM 0 H GLN A 60 4.139 -7.041 -3.868 1.00 0.00 H new ATOM 0 HA GLN A 60 2.082 -5.933 -5.711 1.00 0.00 H new ATOM 0 HB2 GLN A 60 0.954 -8.069 -5.305 1.00 0.00 H new ATOM 0 HB3 GLN A 60 2.630 -8.390 -5.702 1.00 0.00 H new ATOM 0 HG2 GLN A 60 3.134 -8.431 -3.189 1.00 0.00 H new ATOM 0 HG3 GLN A 60 1.410 -8.316 -2.897 1.00 0.00 H new ATOM 0 HE21 GLN A 60 0.182 -10.245 -2.986 1.00 0.00 H new ATOM 0 HE22 GLN A 60 0.832 -11.785 -3.559 1.00 0.00 H new ATOM 840 N SER A 61 2.069 -5.406 -2.606 1.00 0.00 N ATOM 841 CA SER A 61 1.284 -4.827 -1.480 1.00 0.00 C ATOM 842 C SER A 61 1.231 -3.303 -1.616 1.00 0.00 C ATOM 843 O SER A 61 2.232 -2.624 -1.495 1.00 0.00 O ATOM 844 CB SER A 61 1.951 -5.195 -0.155 1.00 0.00 C ATOM 845 OG SER A 61 2.211 -6.591 -0.133 1.00 0.00 O ATOM 0 H SER A 61 3.081 -5.398 -2.481 1.00 0.00 H new ATOM 0 HA SER A 61 0.270 -5.227 -1.504 1.00 0.00 H new ATOM 0 HB2 SER A 61 2.880 -4.638 -0.035 1.00 0.00 H new ATOM 0 HB3 SER A 61 1.305 -4.920 0.679 1.00 0.00 H new ATOM 0 HG SER A 61 3.115 -6.750 0.209 1.00 0.00 H new ATOM 851 N ALA A 62 0.070 -2.756 -1.860 1.00 0.00 N ATOM 852 CA ALA A 62 -0.042 -1.276 -1.994 1.00 0.00 C ATOM 853 C ALA A 62 0.492 -0.624 -0.719 1.00 0.00 C ATOM 854 O ALA A 62 1.137 0.405 -0.759 1.00 0.00 O ATOM 855 CB ALA A 62 -1.507 -0.884 -2.192 1.00 0.00 C ATOM 0 H ALA A 62 -0.804 -3.270 -1.972 1.00 0.00 H new ATOM 0 HA ALA A 62 0.536 -0.940 -2.855 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -1.584 0.199 -2.289 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -1.892 -1.358 -3.095 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -2.091 -1.213 -1.333 1.00 0.00 H new ATOM 861 N ASP A 63 0.241 -1.224 0.411 1.00 0.00 N ATOM 862 CA ASP A 63 0.749 -0.647 1.685 1.00 0.00 C ATOM 863 C ASP A 63 2.222 -1.022 1.831 1.00 0.00 C ATOM 864 O ASP A 63 2.815 -1.582 0.930 1.00 0.00 O ATOM 865 CB ASP A 63 -0.042 -1.216 2.864 1.00 0.00 C ATOM 866 CG ASP A 63 -1.354 -0.445 3.020 1.00 0.00 C ATOM 867 OD1 ASP A 63 -1.623 0.404 2.187 1.00 0.00 O ATOM 868 OD2 ASP A 63 -2.069 -0.718 3.971 1.00 0.00 O ATOM 0 H ASP A 63 -0.293 -2.088 0.507 1.00 0.00 H new ATOM 0 HA ASP A 63 0.635 0.437 1.674 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -0.247 -2.274 2.701 1.00 0.00 H new ATOM 0 HB3 ASP A 63 0.546 -1.143 3.779 1.00 0.00 H new ATOM 873 N CYS A 64 2.826 -0.726 2.946 1.00 0.00 N ATOM 874 CA CYS A 64 4.261 -1.085 3.103 1.00 0.00 C ATOM 875 C CYS A 64 4.491 -1.816 4.423 1.00 0.00 C ATOM 876 O CYS A 64 4.065 -1.367 5.468 1.00 0.00 O ATOM 877 CB CYS A 64 5.124 0.172 3.043 1.00 0.00 C ATOM 878 SG CYS A 64 6.853 -0.304 3.245 1.00 0.00 S ATOM 0 H CYS A 64 2.397 -0.258 3.744 1.00 0.00 H new ATOM 0 HA CYS A 64 4.543 -1.750 2.286 1.00 0.00 H new ATOM 0 HB2 CYS A 64 4.981 0.683 2.091 1.00 0.00 H new ATOM 0 HB3 CYS A 64 4.830 0.870 3.827 1.00 0.00 H new ATOM 883 N PRO A 65 5.165 -2.936 4.321 1.00 0.00 N ATOM 884 CA PRO A 65 5.483 -3.780 5.476 1.00 0.00 C ATOM 885 C PRO A 65 6.697 -3.227 6.231 1.00 0.00 C ATOM 886 O PRO A 65 7.718 -2.926 5.645 1.00 0.00 O ATOM 887 CB PRO A 65 5.821 -5.129 4.841 1.00 0.00 C ATOM 888 CG PRO A 65 6.234 -4.847 3.383 1.00 0.00 C ATOM 889 CD PRO A 65 5.674 -3.467 3.034 1.00 0.00 C ATOM 0 HA PRO A 65 4.671 -3.835 6.201 1.00 0.00 H new ATOM 0 HB2 PRO A 65 6.629 -5.619 5.383 1.00 0.00 H new ATOM 0 HB3 PRO A 65 4.962 -5.799 4.876 1.00 0.00 H new ATOM 0 HG2 PRO A 65 7.319 -4.864 3.277 1.00 0.00 H new ATOM 0 HG3 PRO A 65 5.836 -5.609 2.712 1.00 0.00 H new ATOM 0 HD2 PRO A 65 6.445 -2.820 2.615 1.00 0.00 H new ATOM 0 HD3 PRO A 65 4.879 -3.537 2.292 1.00 0.00 H new ATOM 897 N ARG A 66 6.600 -3.102 7.527 1.00 0.00 N ATOM 898 CA ARG A 66 7.755 -2.583 8.312 1.00 0.00 C ATOM 899 C ARG A 66 8.456 -3.755 9.003 1.00 0.00 C ATOM 900 O ARG A 66 8.105 -4.901 8.806 1.00 0.00 O ATOM 901 CB ARG A 66 7.263 -1.587 9.366 1.00 0.00 C ATOM 902 CG ARG A 66 6.011 -0.871 8.855 1.00 0.00 C ATOM 903 CD ARG A 66 5.630 0.251 9.823 1.00 0.00 C ATOM 904 NE ARG A 66 5.248 -0.332 11.139 1.00 0.00 N ATOM 905 CZ ARG A 66 3.988 -0.467 11.452 1.00 0.00 C ATOM 906 NH1 ARG A 66 3.313 0.556 11.901 1.00 0.00 N ATOM 907 NH2 ARG A 66 3.403 -1.626 11.313 1.00 0.00 N ATOM 0 H ARG A 66 5.772 -3.337 8.075 1.00 0.00 H new ATOM 0 HA ARG A 66 8.452 -2.077 7.643 1.00 0.00 H new ATOM 0 HB2 ARG A 66 7.041 -2.108 10.297 1.00 0.00 H new ATOM 0 HB3 ARG A 66 8.045 -0.860 9.586 1.00 0.00 H new ATOM 0 HG2 ARG A 66 6.194 -0.461 7.862 1.00 0.00 H new ATOM 0 HG3 ARG A 66 5.188 -1.579 8.761 1.00 0.00 H new ATOM 0 HD2 ARG A 66 6.467 0.937 9.947 1.00 0.00 H new ATOM 0 HD3 ARG A 66 4.801 0.830 9.416 1.00 0.00 H new ATOM 0 HE ARG A 66 5.971 -0.626 11.796 1.00 0.00 H new ATOM 0 HH11 ARG A 66 3.770 1.462 12.007 1.00 0.00 H new ATOM 0 HH12 ARG A 66 2.328 0.450 12.145 1.00 0.00 H new ATOM 0 HH21 ARG A 66 3.931 -2.425 10.960 1.00 0.00 H new ATOM 0 HH22 ARG A 66 2.418 -1.733 11.557 1.00 0.00 H new