USER MOD reduce.3.24.130724 H: found=0, std=0, add=415, rem=0, adj=7 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 -156:sc= -2.8! USER MOD Set 1.2: A 61 SER OG : rot -72:sc= 1.25 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -2.4! C(o=-2.4!,f=-21!) USER MOD Single : A 18 THR OG1 : rot -130:sc= -0.45 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 GLN : amide:sc= -0.67 X(o=-0.67,f=-0.41) USER MOD Single : A 35 GLN : amide:sc= -0.418 X(o=-0.42,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+ -111:sc= 0.0751 (180deg=0) USER MOD Single : A 53 ASN : amide:sc= -0.0203 K(o=-0.02,f=-1.3) USER MOD Single : A 60 GLN : amide:sc= -0.0016 X(o=-0.0016,f=0) USER MOD ----------------------------------------------------------------- ATOM 45 N CYS A 4 -14.801 -2.681 1.140 1.00 0.00 N ATOM 46 CA CYS A 4 -14.177 -1.338 0.990 1.00 0.00 C ATOM 47 C CYS A 4 -12.685 -1.491 0.686 1.00 0.00 C ATOM 48 O CYS A 4 -11.907 -1.881 1.534 1.00 0.00 O ATOM 49 CB CYS A 4 -14.345 -0.547 2.290 1.00 0.00 C ATOM 50 SG CYS A 4 -15.654 0.688 2.088 1.00 0.00 S ATOM 0 HA CYS A 4 -14.663 -0.808 0.171 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -14.592 -1.223 3.109 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -13.407 -0.057 2.553 1.00 0.00 H new ATOM 55 N ASP A 5 -12.278 -1.178 -0.513 1.00 0.00 N ATOM 56 CA ASP A 5 -10.836 -1.295 -0.862 1.00 0.00 C ATOM 57 C ASP A 5 -10.128 0.012 -0.496 1.00 0.00 C ATOM 58 O ASP A 5 -8.920 0.067 -0.379 1.00 0.00 O ATOM 59 CB ASP A 5 -10.690 -1.555 -2.363 1.00 0.00 C ATOM 60 CG ASP A 5 -9.298 -2.123 -2.650 1.00 0.00 C ATOM 61 OD1 ASP A 5 -9.138 -3.328 -2.544 1.00 0.00 O ATOM 62 OD2 ASP A 5 -8.416 -1.343 -2.970 1.00 0.00 O ATOM 0 H ASP A 5 -12.882 -0.847 -1.265 1.00 0.00 H new ATOM 0 HA ASP A 5 -10.390 -2.123 -0.311 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -11.456 -2.255 -2.698 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -10.839 -0.629 -2.919 1.00 0.00 H new ATOM 67 N CYS A 6 -10.879 1.063 -0.308 1.00 0.00 N ATOM 68 CA CYS A 6 -10.267 2.370 0.059 1.00 0.00 C ATOM 69 C CYS A 6 -11.162 3.072 1.082 1.00 0.00 C ATOM 70 O CYS A 6 -12.301 2.698 1.281 1.00 0.00 O ATOM 71 CB CYS A 6 -10.136 3.242 -1.192 1.00 0.00 C ATOM 72 SG CYS A 6 -11.784 3.714 -1.773 1.00 0.00 S ATOM 0 H CYS A 6 -11.895 1.072 -0.394 1.00 0.00 H new ATOM 0 HA CYS A 6 -9.278 2.206 0.488 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -9.549 4.133 -0.968 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -9.605 2.698 -1.973 1.00 0.00 H new ATOM 77 N SER A 7 -10.663 4.085 1.734 1.00 0.00 N ATOM 78 CA SER A 7 -11.497 4.798 2.743 1.00 0.00 C ATOM 79 C SER A 7 -11.855 6.191 2.221 1.00 0.00 C ATOM 80 O SER A 7 -12.663 6.892 2.798 1.00 0.00 O ATOM 81 CB SER A 7 -10.717 4.927 4.053 1.00 0.00 C ATOM 82 OG SER A 7 -9.414 5.424 3.778 1.00 0.00 O ATOM 0 H SER A 7 -9.718 4.449 1.613 1.00 0.00 H new ATOM 0 HA SER A 7 -12.412 4.232 2.920 1.00 0.00 H new ATOM 0 HB2 SER A 7 -11.238 5.599 4.735 1.00 0.00 H new ATOM 0 HB3 SER A 7 -10.652 3.958 4.548 1.00 0.00 H new ATOM 0 HG SER A 7 -8.913 5.509 4.616 1.00 0.00 H new ATOM 88 N SER A 8 -11.261 6.600 1.134 1.00 0.00 N ATOM 89 CA SER A 8 -11.573 7.948 0.580 1.00 0.00 C ATOM 90 C SER A 8 -12.456 7.796 -0.665 1.00 0.00 C ATOM 91 O SER A 8 -12.161 6.999 -1.533 1.00 0.00 O ATOM 92 CB SER A 8 -10.270 8.651 0.193 1.00 0.00 C ATOM 93 OG SER A 8 -9.866 9.511 1.250 1.00 0.00 O ATOM 0 H SER A 8 -10.575 6.061 0.606 1.00 0.00 H new ATOM 0 HA SER A 8 -12.099 8.538 1.331 1.00 0.00 H new ATOM 0 HB2 SER A 8 -9.492 7.914 -0.009 1.00 0.00 H new ATOM 0 HB3 SER A 8 -10.411 9.224 -0.723 1.00 0.00 H new ATOM 0 HG SER A 8 -9.031 9.961 1.005 1.00 0.00 H new ATOM 99 N PRO A 9 -13.513 8.569 -0.718 1.00 0.00 N ATOM 100 CA PRO A 9 -14.456 8.542 -1.850 1.00 0.00 C ATOM 101 C PRO A 9 -13.881 9.326 -3.033 1.00 0.00 C ATOM 102 O PRO A 9 -14.256 9.119 -4.170 1.00 0.00 O ATOM 103 CB PRO A 9 -15.705 9.229 -1.292 1.00 0.00 C ATOM 104 CG PRO A 9 -15.230 10.102 -0.107 1.00 0.00 C ATOM 105 CD PRO A 9 -13.868 9.539 0.338 1.00 0.00 C ATOM 0 HA PRO A 9 -14.661 7.537 -2.220 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -16.186 9.840 -2.056 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -16.439 8.493 -0.963 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -15.138 11.146 -0.408 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -15.949 10.068 0.711 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -13.120 10.327 0.422 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -13.936 9.058 1.314 1.00 0.00 H new ATOM 113 N GLU A 10 -12.971 10.223 -2.772 1.00 0.00 N ATOM 114 CA GLU A 10 -12.368 11.019 -3.878 1.00 0.00 C ATOM 115 C GLU A 10 -11.160 10.272 -4.444 1.00 0.00 C ATOM 116 O GLU A 10 -10.407 10.802 -5.237 1.00 0.00 O ATOM 117 CB GLU A 10 -11.917 12.377 -3.337 1.00 0.00 C ATOM 118 CG GLU A 10 -12.955 13.440 -3.694 1.00 0.00 C ATOM 119 CD GLU A 10 -12.290 14.818 -3.705 1.00 0.00 C ATOM 120 OE1 GLU A 10 -11.095 14.877 -3.464 1.00 0.00 O ATOM 121 OE2 GLU A 10 -12.985 15.788 -3.954 1.00 0.00 O ATOM 0 H GLU A 10 -12.618 10.440 -1.840 1.00 0.00 H new ATOM 0 HA GLU A 10 -13.107 11.166 -4.666 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -11.791 12.326 -2.256 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -10.948 12.644 -3.758 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -13.389 13.226 -4.671 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -13.771 13.424 -2.972 1.00 0.00 H new ATOM 128 N ASN A 11 -10.967 9.046 -4.044 1.00 0.00 N ATOM 129 CA ASN A 11 -9.807 8.269 -4.560 1.00 0.00 C ATOM 130 C ASN A 11 -10.121 7.768 -5.977 1.00 0.00 C ATOM 131 O ASN A 11 -11.122 7.113 -6.186 1.00 0.00 O ATOM 132 CB ASN A 11 -9.552 7.069 -3.644 1.00 0.00 C ATOM 133 CG ASN A 11 -8.311 6.316 -4.124 1.00 0.00 C ATOM 134 OD1 ASN A 11 -7.998 6.322 -5.298 1.00 0.00 O ATOM 135 ND2 ASN A 11 -7.585 5.663 -3.259 1.00 0.00 N ATOM 0 H ASN A 11 -11.563 8.549 -3.382 1.00 0.00 H new ATOM 0 HA ASN A 11 -8.922 8.905 -4.584 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -9.412 7.405 -2.617 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -10.417 6.406 -3.647 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -6.755 5.158 -3.568 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -7.848 5.658 -2.273 1.00 0.00 H new ATOM 142 N PRO A 12 -9.256 8.091 -6.911 1.00 0.00 N ATOM 143 CA PRO A 12 -9.419 7.684 -8.320 1.00 0.00 C ATOM 144 C PRO A 12 -8.952 6.237 -8.529 1.00 0.00 C ATOM 145 O PRO A 12 -8.678 5.822 -9.638 1.00 0.00 O ATOM 146 CB PRO A 12 -8.506 8.655 -9.076 1.00 0.00 C ATOM 147 CG PRO A 12 -7.458 9.158 -8.053 1.00 0.00 C ATOM 148 CD PRO A 12 -8.044 8.895 -6.653 1.00 0.00 C ATOM 0 HA PRO A 12 -10.456 7.718 -8.654 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -8.021 8.158 -9.916 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -9.079 9.487 -9.486 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.511 8.634 -8.180 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.257 10.220 -8.195 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.337 8.358 -6.020 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.286 9.827 -6.141 1.00 0.00 H new ATOM 156 N CYS A 13 -8.848 5.469 -7.478 1.00 0.00 N ATOM 157 CA CYS A 13 -8.391 4.061 -7.628 1.00 0.00 C ATOM 158 C CYS A 13 -9.497 3.105 -7.176 1.00 0.00 C ATOM 159 O CYS A 13 -9.435 1.915 -7.413 1.00 0.00 O ATOM 160 CB CYS A 13 -7.148 3.844 -6.760 1.00 0.00 C ATOM 161 SG CYS A 13 -5.764 4.797 -7.432 1.00 0.00 S ATOM 0 H CYS A 13 -9.060 5.757 -6.523 1.00 0.00 H new ATOM 0 HA CYS A 13 -8.154 3.866 -8.674 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -7.350 4.152 -5.734 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -6.893 2.785 -6.731 1.00 0.00 H new ATOM 166 N CYS A 14 -10.508 3.609 -6.520 1.00 0.00 N ATOM 167 CA CYS A 14 -11.599 2.708 -6.052 1.00 0.00 C ATOM 168 C CYS A 14 -12.969 3.302 -6.388 1.00 0.00 C ATOM 169 O CYS A 14 -13.170 4.500 -6.362 1.00 0.00 O ATOM 170 CB CYS A 14 -11.484 2.524 -4.537 1.00 0.00 C ATOM 171 SG CYS A 14 -11.516 4.143 -3.728 1.00 0.00 S ATOM 0 H CYS A 14 -10.625 4.596 -6.290 1.00 0.00 H new ATOM 0 HA CYS A 14 -11.502 1.746 -6.555 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -12.305 1.907 -4.172 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -10.559 2.002 -4.293 1.00 0.00 H new ATOM 176 N ASP A 15 -13.916 2.456 -6.693 1.00 0.00 N ATOM 177 CA ASP A 15 -15.285 2.931 -7.020 1.00 0.00 C ATOM 178 C ASP A 15 -15.959 3.438 -5.746 1.00 0.00 C ATOM 179 O ASP A 15 -15.920 2.793 -4.715 1.00 0.00 O ATOM 180 CB ASP A 15 -16.096 1.764 -7.584 1.00 0.00 C ATOM 181 CG ASP A 15 -17.243 2.303 -8.441 1.00 0.00 C ATOM 182 OD1 ASP A 15 -17.622 3.444 -8.239 1.00 0.00 O ATOM 183 OD2 ASP A 15 -17.723 1.563 -9.285 1.00 0.00 O ATOM 0 H ASP A 15 -13.794 1.444 -6.729 1.00 0.00 H new ATOM 0 HA ASP A 15 -15.231 3.735 -7.754 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -15.454 1.118 -8.183 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -16.491 1.156 -6.770 1.00 0.00 H new ATOM 188 N ALA A 16 -16.577 4.586 -5.810 1.00 0.00 N ATOM 189 CA ALA A 16 -17.257 5.139 -4.605 1.00 0.00 C ATOM 190 C ALA A 16 -18.540 4.352 -4.335 1.00 0.00 C ATOM 191 O ALA A 16 -18.943 4.171 -3.202 1.00 0.00 O ATOM 192 CB ALA A 16 -17.603 6.608 -4.848 1.00 0.00 C ATOM 0 H ALA A 16 -16.640 5.166 -6.647 1.00 0.00 H new ATOM 0 HA ALA A 16 -16.594 5.057 -3.744 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -18.101 7.015 -3.968 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -16.689 7.170 -5.041 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -18.266 6.688 -5.709 1.00 0.00 H new ATOM 198 N ALA A 17 -19.187 3.880 -5.366 1.00 0.00 N ATOM 199 CA ALA A 17 -20.445 3.107 -5.166 1.00 0.00 C ATOM 200 C ALA A 17 -20.135 1.809 -4.419 1.00 0.00 C ATOM 201 O ALA A 17 -20.852 1.410 -3.523 1.00 0.00 O ATOM 202 CB ALA A 17 -21.063 2.776 -6.526 1.00 0.00 C ATOM 0 H ALA A 17 -18.899 3.996 -6.337 1.00 0.00 H new ATOM 0 HA ALA A 17 -21.147 3.703 -4.583 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -21.983 2.210 -6.380 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -21.286 3.700 -7.059 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -20.361 2.181 -7.110 1.00 0.00 H new ATOM 208 N THR A 18 -19.074 1.142 -4.783 1.00 0.00 N ATOM 209 CA THR A 18 -18.725 -0.132 -4.094 1.00 0.00 C ATOM 210 C THR A 18 -17.595 0.113 -3.092 1.00 0.00 C ATOM 211 O THR A 18 -17.274 -0.740 -2.288 1.00 0.00 O ATOM 212 CB THR A 18 -18.276 -1.166 -5.130 1.00 0.00 C ATOM 213 OG1 THR A 18 -16.980 -0.827 -5.604 1.00 0.00 O ATOM 214 CG2 THR A 18 -19.262 -1.181 -6.297 1.00 0.00 C ATOM 0 H THR A 18 -18.435 1.424 -5.526 1.00 0.00 H new ATOM 0 HA THR A 18 -19.600 -0.505 -3.562 1.00 0.00 H new ATOM 0 HB THR A 18 -18.247 -2.154 -4.670 1.00 0.00 H new ATOM 0 HG1 THR A 18 -16.977 -0.836 -6.584 1.00 0.00 H new ATOM 0 HG21 THR A 18 -18.942 -1.917 -7.034 1.00 0.00 H new ATOM 0 HG22 THR A 18 -20.255 -1.442 -5.931 1.00 0.00 H new ATOM 0 HG23 THR A 18 -19.293 -0.194 -6.759 1.00 0.00 H new ATOM 222 N CYS A 19 -16.987 1.270 -3.128 1.00 0.00 N ATOM 223 CA CYS A 19 -15.881 1.552 -2.169 1.00 0.00 C ATOM 224 C CYS A 19 -14.751 0.544 -2.400 1.00 0.00 C ATOM 225 O CYS A 19 -14.005 0.212 -1.504 1.00 0.00 O ATOM 226 CB CYS A 19 -16.418 1.410 -0.740 1.00 0.00 C ATOM 227 SG CYS A 19 -15.103 1.746 0.457 1.00 0.00 S ATOM 0 H CYS A 19 -17.207 2.027 -3.776 1.00 0.00 H new ATOM 0 HA CYS A 19 -15.500 2.562 -2.317 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -17.247 2.101 -0.585 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -16.809 0.404 -0.589 1.00 0.00 H new ATOM 232 N LYS A 20 -14.622 0.054 -3.601 1.00 0.00 N ATOM 233 CA LYS A 20 -13.545 -0.937 -3.886 1.00 0.00 C ATOM 234 C LYS A 20 -12.807 -0.532 -5.162 1.00 0.00 C ATOM 235 O LYS A 20 -12.961 0.564 -5.647 1.00 0.00 O ATOM 236 CB LYS A 20 -14.171 -2.319 -4.072 1.00 0.00 C ATOM 237 CG LYS A 20 -14.483 -2.923 -2.703 1.00 0.00 C ATOM 238 CD LYS A 20 -13.603 -4.154 -2.474 1.00 0.00 C ATOM 239 CE LYS A 20 -13.996 -5.253 -3.463 1.00 0.00 C ATOM 240 NZ LYS A 20 -15.185 -5.986 -2.942 1.00 0.00 N ATOM 0 H LYS A 20 -15.213 0.295 -4.396 1.00 0.00 H new ATOM 0 HA LYS A 20 -12.840 -0.965 -3.055 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -15.083 -2.241 -4.664 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -13.489 -2.968 -4.621 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -14.306 -2.186 -1.920 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -15.536 -3.200 -2.648 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -12.553 -3.893 -2.603 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -13.719 -4.512 -1.451 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -14.221 -4.818 -4.437 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -13.164 -5.943 -3.607 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -15.454 -6.734 -3.613 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -14.954 -6.413 -2.022 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -15.978 -5.323 -2.826 1.00 0.00 H new ATOM 254 N LEU A 21 -12.007 -1.403 -5.712 1.00 0.00 N ATOM 255 CA LEU A 21 -11.270 -1.044 -6.957 1.00 0.00 C ATOM 256 C LEU A 21 -12.274 -0.807 -8.089 1.00 0.00 C ATOM 257 O LEU A 21 -13.166 -1.600 -8.312 1.00 0.00 O ATOM 258 CB LEU A 21 -10.333 -2.188 -7.343 1.00 0.00 C ATOM 259 CG LEU A 21 -9.050 -2.099 -6.517 1.00 0.00 C ATOM 260 CD1 LEU A 21 -8.823 -3.423 -5.787 1.00 0.00 C ATOM 261 CD2 LEU A 21 -7.868 -1.820 -7.447 1.00 0.00 C ATOM 0 H LEU A 21 -11.832 -2.343 -5.356 1.00 0.00 H new ATOM 0 HA LEU A 21 -10.688 -0.138 -6.787 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -10.823 -3.147 -7.171 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -10.098 -2.136 -8.406 1.00 0.00 H new ATOM 0 HG LEU A 21 -9.139 -1.293 -5.788 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -7.908 -3.361 -5.197 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -9.667 -3.624 -5.127 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -8.732 -4.229 -6.515 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -6.951 -1.756 -6.861 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -7.778 -2.627 -8.174 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -8.031 -0.878 -7.970 1.00 0.00 H new ATOM 273 N ARG A 22 -12.143 0.280 -8.803 1.00 0.00 N ATOM 274 CA ARG A 22 -13.103 0.552 -9.912 1.00 0.00 C ATOM 275 C ARG A 22 -12.515 0.063 -11.251 1.00 0.00 C ATOM 276 O ARG A 22 -13.074 -0.823 -11.866 1.00 0.00 O ATOM 277 CB ARG A 22 -13.436 2.056 -9.949 1.00 0.00 C ATOM 278 CG ARG A 22 -13.753 2.506 -11.380 1.00 0.00 C ATOM 279 CD ARG A 22 -14.679 3.724 -11.340 1.00 0.00 C ATOM 280 NE ARG A 22 -14.384 4.609 -12.501 1.00 0.00 N ATOM 281 CZ ARG A 22 -14.813 4.289 -13.691 1.00 0.00 C ATOM 282 NH1 ARG A 22 -16.093 4.296 -13.947 1.00 0.00 N ATOM 283 NH2 ARG A 22 -13.963 3.959 -14.625 1.00 0.00 N ATOM 0 H ARG A 22 -11.419 0.986 -8.668 1.00 0.00 H new ATOM 0 HA ARG A 22 -14.030 0.005 -9.741 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -14.288 2.261 -9.301 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -12.595 2.629 -9.560 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -12.832 2.754 -11.907 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -14.227 1.694 -11.931 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -15.720 3.404 -11.368 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -14.539 4.271 -10.407 1.00 0.00 H new ATOM 0 HE ARG A 22 -13.847 5.465 -12.366 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -16.758 4.552 -13.217 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -16.428 4.046 -14.877 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -12.963 3.951 -14.425 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -14.299 3.709 -15.555 1.00 0.00 H new ATOM 297 N PRO A 23 -11.408 0.636 -11.673 1.00 0.00 N ATOM 298 CA PRO A 23 -10.759 0.239 -12.937 1.00 0.00 C ATOM 299 C PRO A 23 -9.959 -1.051 -12.737 1.00 0.00 C ATOM 300 O PRO A 23 -10.008 -1.668 -11.692 1.00 0.00 O ATOM 301 CB PRO A 23 -9.818 1.404 -13.242 1.00 0.00 C ATOM 302 CG PRO A 23 -9.547 2.106 -11.891 1.00 0.00 C ATOM 303 CD PRO A 23 -10.703 1.718 -10.951 1.00 0.00 C ATOM 0 HA PRO A 23 -11.471 0.047 -13.740 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -8.890 1.048 -13.688 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -10.271 2.093 -13.955 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -8.589 1.791 -11.477 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -9.499 3.187 -12.020 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -10.333 1.377 -9.984 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -11.362 2.565 -10.759 1.00 0.00 H new ATOM 311 N GLY A 24 -9.212 -1.456 -13.728 1.00 0.00 N ATOM 312 CA GLY A 24 -8.397 -2.695 -13.586 1.00 0.00 C ATOM 313 C GLY A 24 -7.159 -2.374 -12.746 1.00 0.00 C ATOM 314 O GLY A 24 -6.037 -2.531 -13.186 1.00 0.00 O ATOM 0 H GLY A 24 -9.131 -0.983 -14.628 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -8.984 -3.481 -13.110 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -8.102 -3.068 -14.567 1.00 0.00 H new ATOM 318 N ALA A 25 -7.357 -1.912 -11.540 1.00 0.00 N ATOM 319 CA ALA A 25 -6.197 -1.565 -10.673 1.00 0.00 C ATOM 320 C ALA A 25 -5.883 -2.727 -9.727 1.00 0.00 C ATOM 321 O ALA A 25 -6.602 -3.704 -9.664 1.00 0.00 O ATOM 322 CB ALA A 25 -6.537 -0.320 -9.851 1.00 0.00 C ATOM 0 H ALA A 25 -8.274 -1.760 -11.119 1.00 0.00 H new ATOM 0 HA ALA A 25 -5.327 -1.370 -11.299 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -5.691 -0.062 -9.214 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -6.753 0.511 -10.522 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -7.410 -0.521 -9.230 1.00 0.00 H new ATOM 328 N GLN A 26 -4.813 -2.619 -8.988 1.00 0.00 N ATOM 329 CA GLN A 26 -4.443 -3.704 -8.038 1.00 0.00 C ATOM 330 C GLN A 26 -4.922 -3.325 -6.637 1.00 0.00 C ATOM 331 O GLN A 26 -5.422 -4.146 -5.894 1.00 0.00 O ATOM 332 CB GLN A 26 -2.921 -3.868 -8.025 1.00 0.00 C ATOM 333 CG GLN A 26 -2.525 -5.068 -8.885 1.00 0.00 C ATOM 334 CD GLN A 26 -2.977 -4.831 -10.326 1.00 0.00 C ATOM 335 OE1 GLN A 26 -4.050 -5.246 -10.715 1.00 0.00 O ATOM 336 NE2 GLN A 26 -2.198 -4.174 -11.141 1.00 0.00 N ATOM 0 H GLN A 26 -4.177 -1.822 -9.002 1.00 0.00 H new ATOM 0 HA GLN A 26 -4.908 -4.640 -8.347 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -2.445 -2.964 -8.404 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -2.569 -4.009 -7.003 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -1.445 -5.214 -8.850 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -2.982 -5.977 -8.494 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -1.297 -3.825 -10.815 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -2.490 -4.009 -12.104 1.00 0.00 H new ATOM 345 N CYS A 27 -4.770 -2.082 -6.276 1.00 0.00 N ATOM 346 CA CYS A 27 -5.209 -1.634 -4.927 1.00 0.00 C ATOM 347 C CYS A 27 -5.775 -0.214 -5.040 1.00 0.00 C ATOM 348 O CYS A 27 -5.515 0.495 -5.991 1.00 0.00 O ATOM 349 CB CYS A 27 -4.000 -1.679 -3.968 1.00 0.00 C ATOM 350 SG CYS A 27 -4.109 -0.385 -2.697 1.00 0.00 S ATOM 0 H CYS A 27 -4.359 -1.354 -6.860 1.00 0.00 H new ATOM 0 HA CYS A 27 -5.987 -2.288 -4.533 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -3.950 -2.657 -3.489 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -3.078 -1.555 -4.537 1.00 0.00 H new ATOM 355 N GLY A 28 -6.541 0.205 -4.072 1.00 0.00 N ATOM 356 CA GLY A 28 -7.116 1.576 -4.120 1.00 0.00 C ATOM 357 C GLY A 28 -6.231 2.506 -3.313 1.00 0.00 C ATOM 358 O GLY A 28 -5.990 3.636 -3.688 1.00 0.00 O ATOM 0 H GLY A 28 -6.793 -0.343 -3.250 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -7.184 1.921 -5.152 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -8.129 1.575 -3.717 1.00 0.00 H new ATOM 362 N GLU A 29 -5.747 2.044 -2.204 1.00 0.00 N ATOM 363 CA GLU A 29 -4.881 2.906 -1.375 1.00 0.00 C ATOM 364 C GLU A 29 -3.849 2.050 -0.638 1.00 0.00 C ATOM 365 O GLU A 29 -4.131 0.943 -0.222 1.00 0.00 O ATOM 366 CB GLU A 29 -5.760 3.655 -0.384 1.00 0.00 C ATOM 367 CG GLU A 29 -6.583 2.655 0.431 1.00 0.00 C ATOM 368 CD GLU A 29 -5.930 2.445 1.798 1.00 0.00 C ATOM 369 OE1 GLU A 29 -5.118 3.271 2.178 1.00 0.00 O ATOM 370 OE2 GLU A 29 -6.255 1.460 2.442 1.00 0.00 O ATOM 0 H GLU A 29 -5.914 1.107 -1.837 1.00 0.00 H new ATOM 0 HA GLU A 29 -4.345 3.619 -2.001 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -5.143 4.260 0.280 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -6.422 4.339 -0.915 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -7.601 3.023 0.556 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -6.650 1.706 -0.101 1.00 0.00 H new ATOM 377 N GLY A 30 -2.655 2.551 -0.476 1.00 0.00 N ATOM 378 CA GLY A 30 -1.605 1.763 0.229 1.00 0.00 C ATOM 379 C GLY A 30 -0.228 2.343 -0.102 1.00 0.00 C ATOM 380 O GLY A 30 -0.078 3.125 -1.019 1.00 0.00 O ATOM 0 H GLY A 30 -2.361 3.472 -0.801 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -1.775 1.791 1.305 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -1.654 0.717 -0.074 1.00 0.00 H new ATOM 384 N LEU A 31 0.778 1.969 0.641 1.00 0.00 N ATOM 385 CA LEU A 31 2.142 2.503 0.373 1.00 0.00 C ATOM 386 C LEU A 31 2.661 1.936 -0.947 1.00 0.00 C ATOM 387 O LEU A 31 3.644 2.399 -1.489 1.00 0.00 O ATOM 388 CB LEU A 31 3.075 2.089 1.511 1.00 0.00 C ATOM 389 CG LEU A 31 2.867 3.023 2.701 1.00 0.00 C ATOM 390 CD1 LEU A 31 3.504 2.408 3.948 1.00 0.00 C ATOM 391 CD2 LEU A 31 3.522 4.373 2.406 1.00 0.00 C ATOM 0 H LEU A 31 0.713 1.316 1.422 1.00 0.00 H new ATOM 0 HA LEU A 31 2.105 3.590 0.308 1.00 0.00 H new ATOM 0 HB2 LEU A 31 2.875 1.058 1.804 1.00 0.00 H new ATOM 0 HB3 LEU A 31 4.112 2.130 1.179 1.00 0.00 H new ATOM 0 HG LEU A 31 1.800 3.165 2.872 1.00 0.00 H new ATOM 0 HD11 LEU A 31 3.356 3.074 4.798 1.00 0.00 H new ATOM 0 HD12 LEU A 31 3.039 1.444 4.157 1.00 0.00 H new ATOM 0 HD13 LEU A 31 4.572 2.267 3.779 1.00 0.00 H new ATOM 0 HD21 LEU A 31 3.375 5.042 3.254 1.00 0.00 H new ATOM 0 HD22 LEU A 31 4.589 4.230 2.237 1.00 0.00 H new ATOM 0 HD23 LEU A 31 3.069 4.810 1.516 1.00 0.00 H new ATOM 403 N CYS A 32 2.008 0.934 -1.464 1.00 0.00 N ATOM 404 CA CYS A 32 2.460 0.329 -2.746 1.00 0.00 C ATOM 405 C CYS A 32 1.390 0.537 -3.816 1.00 0.00 C ATOM 406 O CYS A 32 1.511 0.068 -4.928 1.00 0.00 O ATOM 407 CB CYS A 32 2.692 -1.166 -2.545 1.00 0.00 C ATOM 408 SG CYS A 32 4.342 -1.595 -3.136 1.00 0.00 S ATOM 0 H CYS A 32 1.178 0.507 -1.052 1.00 0.00 H new ATOM 0 HA CYS A 32 3.388 0.804 -3.065 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.592 -1.423 -1.490 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.939 -1.739 -3.086 1.00 0.00 H new ATOM 413 N CYS A 33 0.342 1.237 -3.491 1.00 0.00 N ATOM 414 CA CYS A 33 -0.728 1.472 -4.497 1.00 0.00 C ATOM 415 C CYS A 33 -0.431 2.770 -5.251 1.00 0.00 C ATOM 416 O CYS A 33 -0.931 3.824 -4.912 1.00 0.00 O ATOM 417 CB CYS A 33 -2.072 1.590 -3.782 1.00 0.00 C ATOM 418 SG CYS A 33 -2.210 0.292 -2.524 1.00 0.00 S ATOM 0 H CYS A 33 0.180 1.656 -2.575 1.00 0.00 H new ATOM 0 HA CYS A 33 -0.764 0.642 -5.202 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -2.163 2.572 -3.317 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -2.886 1.501 -4.501 1.00 0.00 H new ATOM 423 N GLU A 34 0.387 2.704 -6.266 1.00 0.00 N ATOM 424 CA GLU A 34 0.722 3.934 -7.036 1.00 0.00 C ATOM 425 C GLU A 34 -0.096 3.964 -8.325 1.00 0.00 C ATOM 426 O GLU A 34 0.005 3.085 -9.158 1.00 0.00 O ATOM 427 CB GLU A 34 2.213 3.929 -7.380 1.00 0.00 C ATOM 428 CG GLU A 34 2.503 5.012 -8.422 1.00 0.00 C ATOM 429 CD GLU A 34 3.876 5.628 -8.149 1.00 0.00 C ATOM 430 OE1 GLU A 34 4.841 4.883 -8.115 1.00 0.00 O ATOM 431 OE2 GLU A 34 3.940 6.835 -7.980 1.00 0.00 O ATOM 0 H GLU A 34 0.838 1.850 -6.595 1.00 0.00 H new ATOM 0 HA GLU A 34 0.490 4.814 -6.436 1.00 0.00 H new ATOM 0 HB2 GLU A 34 2.804 4.107 -6.482 1.00 0.00 H new ATOM 0 HB3 GLU A 34 2.504 2.952 -7.765 1.00 0.00 H new ATOM 0 HG2 GLU A 34 2.478 4.584 -9.424 1.00 0.00 H new ATOM 0 HG3 GLU A 34 1.733 5.783 -8.385 1.00 0.00 H new ATOM 438 N GLN A 35 -0.908 4.967 -8.496 1.00 0.00 N ATOM 439 CA GLN A 35 -1.732 5.051 -9.730 1.00 0.00 C ATOM 440 C GLN A 35 -2.707 3.873 -9.763 1.00 0.00 C ATOM 441 O GLN A 35 -2.988 3.315 -10.804 1.00 0.00 O ATOM 442 CB GLN A 35 -0.817 4.993 -10.954 1.00 0.00 C ATOM 443 CG GLN A 35 -1.274 6.028 -11.985 1.00 0.00 C ATOM 444 CD GLN A 35 -0.523 5.805 -13.299 1.00 0.00 C ATOM 445 OE1 GLN A 35 -1.065 6.021 -14.364 1.00 0.00 O ATOM 446 NE2 GLN A 35 0.710 5.379 -13.269 1.00 0.00 N ATOM 0 H GLN A 35 -1.037 5.732 -7.834 1.00 0.00 H new ATOM 0 HA GLN A 35 -2.290 5.987 -9.739 1.00 0.00 H new ATOM 0 HB2 GLN A 35 0.214 5.189 -10.660 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -0.840 3.995 -11.391 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -2.348 5.944 -12.149 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -1.086 7.035 -11.613 1.00 0.00 H new ATOM 0 HE21 GLN A 35 1.165 5.198 -12.374 1.00 0.00 H new ATOM 0 HE22 GLN A 35 1.219 5.227 -14.140 1.00 0.00 H new ATOM 455 N CYS A 36 -3.221 3.490 -8.627 1.00 0.00 N ATOM 456 CA CYS A 36 -4.176 2.347 -8.588 1.00 0.00 C ATOM 457 C CYS A 36 -3.459 1.079 -9.059 1.00 0.00 C ATOM 458 O CYS A 36 -4.034 0.236 -9.717 1.00 0.00 O ATOM 459 CB CYS A 36 -5.363 2.635 -9.510 1.00 0.00 C ATOM 460 SG CYS A 36 -5.797 4.390 -9.410 1.00 0.00 S ATOM 0 H CYS A 36 -3.021 3.919 -7.724 1.00 0.00 H new ATOM 0 HA CYS A 36 -4.539 2.209 -7.570 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -5.112 2.370 -10.537 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -6.217 2.022 -9.223 1.00 0.00 H new ATOM 465 N LYS A 37 -2.204 0.940 -8.728 1.00 0.00 N ATOM 466 CA LYS A 37 -1.449 -0.271 -9.158 1.00 0.00 C ATOM 467 C LYS A 37 -0.441 -0.650 -8.069 1.00 0.00 C ATOM 468 O LYS A 37 -0.068 0.165 -7.250 1.00 0.00 O ATOM 469 CB LYS A 37 -0.707 0.029 -10.463 1.00 0.00 C ATOM 470 CG LYS A 37 -1.286 -0.831 -11.588 1.00 0.00 C ATOM 471 CD LYS A 37 -0.214 -1.066 -12.654 1.00 0.00 C ATOM 472 CE LYS A 37 -0.469 -0.146 -13.849 1.00 0.00 C ATOM 473 NZ LYS A 37 0.693 0.770 -14.028 1.00 0.00 N ATOM 0 H LYS A 37 -1.669 1.613 -8.179 1.00 0.00 H new ATOM 0 HA LYS A 37 -2.141 -1.098 -9.318 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -0.802 1.086 -10.713 1.00 0.00 H new ATOM 0 HB3 LYS A 37 0.357 -0.176 -10.344 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -1.633 -1.784 -11.190 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -2.151 -0.336 -12.030 1.00 0.00 H new ATOM 0 HD2 LYS A 37 0.775 -0.873 -12.238 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -0.228 -2.108 -12.975 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -0.621 -0.738 -14.751 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -1.380 0.431 -13.689 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 0.520 1.396 -14.840 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 0.818 1.344 -13.170 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 1.553 0.211 -14.199 1.00 0.00 H new ATOM 487 N PHE A 38 0.001 -1.880 -8.051 1.00 0.00 N ATOM 488 CA PHE A 38 0.982 -2.297 -7.009 1.00 0.00 C ATOM 489 C PHE A 38 2.377 -1.802 -7.390 1.00 0.00 C ATOM 490 O PHE A 38 2.935 -2.205 -8.391 1.00 0.00 O ATOM 491 CB PHE A 38 1.019 -3.826 -6.901 1.00 0.00 C ATOM 492 CG PHE A 38 -0.209 -4.333 -6.180 1.00 0.00 C ATOM 493 CD1 PHE A 38 -0.729 -3.628 -5.086 1.00 0.00 C ATOM 494 CD2 PHE A 38 -0.823 -5.518 -6.602 1.00 0.00 C ATOM 495 CE1 PHE A 38 -1.863 -4.109 -4.420 1.00 0.00 C ATOM 496 CE2 PHE A 38 -1.955 -5.998 -5.935 1.00 0.00 C ATOM 497 CZ PHE A 38 -2.476 -5.293 -4.844 1.00 0.00 C ATOM 0 H PHE A 38 -0.273 -2.609 -8.709 1.00 0.00 H new ATOM 0 HA PHE A 38 0.679 -1.869 -6.054 1.00 0.00 H new ATOM 0 HB2 PHE A 38 1.072 -4.266 -7.897 1.00 0.00 H new ATOM 0 HB3 PHE A 38 1.917 -4.138 -6.367 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -0.256 -2.715 -4.757 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -0.422 -6.063 -7.444 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -2.265 -3.565 -3.578 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -2.427 -6.913 -6.262 1.00 0.00 H new ATOM 0 HZ PHE A 38 -3.351 -5.663 -4.330 1.00 0.00 H new ATOM 507 N SER A 39 2.949 -0.937 -6.599 1.00 0.00 N ATOM 508 CA SER A 39 4.314 -0.434 -6.927 1.00 0.00 C ATOM 509 C SER A 39 5.285 -1.618 -6.975 1.00 0.00 C ATOM 510 O SER A 39 4.955 -2.717 -6.575 1.00 0.00 O ATOM 511 CB SER A 39 4.769 0.558 -5.855 1.00 0.00 C ATOM 512 OG SER A 39 4.761 1.872 -6.398 1.00 0.00 O ATOM 0 H SER A 39 2.535 -0.559 -5.747 1.00 0.00 H new ATOM 0 HA SER A 39 4.297 0.068 -7.894 1.00 0.00 H new ATOM 0 HB2 SER A 39 4.108 0.505 -4.990 1.00 0.00 H new ATOM 0 HB3 SER A 39 5.770 0.302 -5.507 1.00 0.00 H new ATOM 0 HG SER A 39 5.050 2.511 -5.713 1.00 0.00 H new ATOM 518 N ARG A 40 6.476 -1.407 -7.465 1.00 0.00 N ATOM 519 CA ARG A 40 7.459 -2.526 -7.542 1.00 0.00 C ATOM 520 C ARG A 40 8.028 -2.810 -6.151 1.00 0.00 C ATOM 521 O ARG A 40 8.041 -1.954 -5.291 1.00 0.00 O ATOM 522 CB ARG A 40 8.600 -2.133 -8.484 1.00 0.00 C ATOM 523 CG ARG A 40 8.022 -1.504 -9.754 1.00 0.00 C ATOM 524 CD ARG A 40 9.112 -1.422 -10.825 1.00 0.00 C ATOM 525 NE ARG A 40 9.100 -0.067 -11.443 1.00 0.00 N ATOM 526 CZ ARG A 40 9.213 0.995 -10.692 1.00 0.00 C ATOM 527 NH1 ARG A 40 10.332 1.233 -10.063 1.00 0.00 N ATOM 528 NH2 ARG A 40 8.209 1.819 -10.569 1.00 0.00 N ATOM 0 H ARG A 40 6.811 -0.509 -7.815 1.00 0.00 H new ATOM 0 HA ARG A 40 6.961 -3.419 -7.918 1.00 0.00 H new ATOM 0 HB2 ARG A 40 9.268 -1.429 -7.989 1.00 0.00 H new ATOM 0 HB3 ARG A 40 9.194 -3.011 -8.738 1.00 0.00 H new ATOM 0 HG2 ARG A 40 7.184 -2.098 -10.118 1.00 0.00 H new ATOM 0 HG3 ARG A 40 7.636 -0.508 -9.536 1.00 0.00 H new ATOM 0 HD2 ARG A 40 10.088 -1.623 -10.382 1.00 0.00 H new ATOM 0 HD3 ARG A 40 8.945 -2.183 -11.588 1.00 0.00 H new ATOM 0 HE ARG A 40 9.003 0.031 -12.454 1.00 0.00 H new ATOM 0 HH11 ARG A 40 11.118 0.589 -10.158 1.00 0.00 H new ATOM 0 HH12 ARG A 40 10.421 2.063 -9.476 1.00 0.00 H new ATOM 0 HH21 ARG A 40 7.334 1.634 -11.060 1.00 0.00 H new ATOM 0 HH22 ARG A 40 8.299 2.648 -9.982 1.00 0.00 H new ATOM 542 N ALA A 41 8.505 -4.004 -5.924 1.00 0.00 N ATOM 543 CA ALA A 41 9.081 -4.334 -4.588 1.00 0.00 C ATOM 544 C ALA A 41 10.413 -3.615 -4.429 1.00 0.00 C ATOM 545 O ALA A 41 10.950 -3.069 -5.372 1.00 0.00 O ATOM 546 CB ALA A 41 9.304 -5.841 -4.481 1.00 0.00 C ATOM 0 H ALA A 41 8.521 -4.764 -6.604 1.00 0.00 H new ATOM 0 HA ALA A 41 8.392 -4.016 -3.806 1.00 0.00 H new ATOM 0 HB1 ALA A 41 9.725 -6.078 -3.504 1.00 0.00 H new ATOM 0 HB2 ALA A 41 8.353 -6.359 -4.602 1.00 0.00 H new ATOM 0 HB3 ALA A 41 9.994 -6.163 -5.261 1.00 0.00 H new ATOM 552 N GLY A 42 10.942 -3.588 -3.243 1.00 0.00 N ATOM 553 CA GLY A 42 12.227 -2.879 -3.041 1.00 0.00 C ATOM 554 C GLY A 42 11.957 -1.388 -3.207 1.00 0.00 C ATOM 555 O GLY A 42 12.847 -0.608 -3.480 1.00 0.00 O ATOM 0 H GLY A 42 10.543 -4.023 -2.411 1.00 0.00 H new ATOM 0 HA2 GLY A 42 12.629 -3.088 -2.050 1.00 0.00 H new ATOM 0 HA3 GLY A 42 12.970 -3.217 -3.764 1.00 0.00 H new ATOM 559 N LYS A 43 10.720 -0.988 -3.063 1.00 0.00 N ATOM 560 CA LYS A 43 10.396 0.460 -3.235 1.00 0.00 C ATOM 561 C LYS A 43 10.353 1.140 -1.866 1.00 0.00 C ATOM 562 O LYS A 43 9.656 0.714 -0.968 1.00 0.00 O ATOM 563 CB LYS A 43 9.046 0.600 -3.975 1.00 0.00 C ATOM 564 CG LYS A 43 8.089 1.546 -3.227 1.00 0.00 C ATOM 565 CD LYS A 43 8.607 2.981 -3.325 1.00 0.00 C ATOM 566 CE LYS A 43 7.511 3.879 -3.902 1.00 0.00 C ATOM 567 NZ LYS A 43 7.081 4.860 -2.869 1.00 0.00 N ATOM 0 H LYS A 43 9.930 -1.592 -2.837 1.00 0.00 H new ATOM 0 HA LYS A 43 11.166 0.948 -3.833 1.00 0.00 H new ATOM 0 HB2 LYS A 43 9.219 0.978 -4.983 1.00 0.00 H new ATOM 0 HB3 LYS A 43 8.583 -0.381 -4.078 1.00 0.00 H new ATOM 0 HG2 LYS A 43 7.088 1.480 -3.654 1.00 0.00 H new ATOM 0 HG3 LYS A 43 8.010 1.248 -2.182 1.00 0.00 H new ATOM 0 HD2 LYS A 43 8.905 3.340 -2.340 1.00 0.00 H new ATOM 0 HD3 LYS A 43 9.493 3.017 -3.959 1.00 0.00 H new ATOM 0 HE2 LYS A 43 7.881 4.402 -4.784 1.00 0.00 H new ATOM 0 HE3 LYS A 43 6.662 3.275 -4.222 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 6.113 4.638 -2.561 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 7.724 4.810 -2.053 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 7.105 5.819 -3.270 1.00 0.00 H new ATOM 581 N ILE A 44 11.087 2.202 -1.706 1.00 0.00 N ATOM 582 CA ILE A 44 11.076 2.908 -0.402 1.00 0.00 C ATOM 583 C ILE A 44 9.632 3.302 -0.071 1.00 0.00 C ATOM 584 O ILE A 44 9.141 4.334 -0.486 1.00 0.00 O ATOM 585 CB ILE A 44 12.006 4.139 -0.479 1.00 0.00 C ATOM 586 CG1 ILE A 44 13.288 3.829 0.289 1.00 0.00 C ATOM 587 CG2 ILE A 44 11.353 5.376 0.148 1.00 0.00 C ATOM 588 CD1 ILE A 44 12.920 3.429 1.718 1.00 0.00 C ATOM 0 H ILE A 44 11.691 2.609 -2.420 1.00 0.00 H new ATOM 0 HA ILE A 44 11.447 2.263 0.394 1.00 0.00 H new ATOM 0 HB ILE A 44 12.211 4.350 -1.529 1.00 0.00 H new ATOM 0 HG12 ILE A 44 13.835 3.023 -0.200 1.00 0.00 H new ATOM 0 HG13 ILE A 44 13.943 4.700 0.297 1.00 0.00 H new ATOM 0 HG21 ILE A 44 12.035 6.223 0.076 1.00 0.00 H new ATOM 0 HG22 ILE A 44 10.429 5.608 -0.382 1.00 0.00 H new ATOM 0 HG23 ILE A 44 11.130 5.178 1.196 1.00 0.00 H new ATOM 0 HD11 ILE A 44 13.828 3.205 2.278 1.00 0.00 H new ATOM 0 HD12 ILE A 44 12.389 4.250 2.200 1.00 0.00 H new ATOM 0 HD13 ILE A 44 12.280 2.547 1.696 1.00 0.00 H new ATOM 600 N CYS A 45 8.950 2.482 0.674 1.00 0.00 N ATOM 601 CA CYS A 45 7.546 2.809 1.038 1.00 0.00 C ATOM 602 C CYS A 45 7.564 3.838 2.161 1.00 0.00 C ATOM 603 O CYS A 45 6.757 4.745 2.209 1.00 0.00 O ATOM 604 CB CYS A 45 6.825 1.549 1.523 1.00 0.00 C ATOM 605 SG CYS A 45 7.871 0.689 2.725 1.00 0.00 S ATOM 0 H CYS A 45 9.303 1.600 1.046 1.00 0.00 H new ATOM 0 HA CYS A 45 7.024 3.205 0.167 1.00 0.00 H new ATOM 0 HB2 CYS A 45 5.871 1.814 1.978 1.00 0.00 H new ATOM 0 HB3 CYS A 45 6.605 0.894 0.680 1.00 0.00 H new ATOM 610 N ARG A 46 8.490 3.698 3.064 1.00 0.00 N ATOM 611 CA ARG A 46 8.584 4.658 4.197 1.00 0.00 C ATOM 612 C ARG A 46 9.978 4.571 4.818 1.00 0.00 C ATOM 613 O ARG A 46 10.440 3.507 5.184 1.00 0.00 O ATOM 614 CB ARG A 46 7.530 4.309 5.250 1.00 0.00 C ATOM 615 CG ARG A 46 6.721 5.561 5.594 1.00 0.00 C ATOM 616 CD ARG A 46 5.228 5.266 5.431 1.00 0.00 C ATOM 617 NE ARG A 46 4.485 5.799 6.607 1.00 0.00 N ATOM 618 CZ ARG A 46 3.549 6.693 6.437 1.00 0.00 C ATOM 619 NH1 ARG A 46 3.700 7.632 5.543 1.00 0.00 N ATOM 620 NH2 ARG A 46 2.462 6.648 7.158 1.00 0.00 N ATOM 0 H ARG A 46 9.190 2.956 3.067 1.00 0.00 H new ATOM 0 HA ARG A 46 8.410 5.671 3.834 1.00 0.00 H new ATOM 0 HB2 ARG A 46 6.869 3.528 4.874 1.00 0.00 H new ATOM 0 HB3 ARG A 46 8.011 3.916 6.146 1.00 0.00 H new ATOM 0 HG2 ARG A 46 6.931 5.873 6.617 1.00 0.00 H new ATOM 0 HG3 ARG A 46 7.013 6.385 4.943 1.00 0.00 H new ATOM 0 HD2 ARG A 46 4.854 5.722 4.514 1.00 0.00 H new ATOM 0 HD3 ARG A 46 5.066 4.192 5.342 1.00 0.00 H new ATOM 0 HE ARG A 46 4.708 5.465 7.545 1.00 0.00 H new ATOM 0 HH11 ARG A 46 4.549 7.667 4.978 1.00 0.00 H new ATOM 0 HH12 ARG A 46 2.969 8.331 5.409 1.00 0.00 H new ATOM 0 HH21 ARG A 46 2.343 5.914 7.856 1.00 0.00 H new ATOM 0 HH22 ARG A 46 1.732 7.347 7.024 1.00 0.00 H new ATOM 634 N ILE A 47 10.656 5.679 4.946 1.00 0.00 N ATOM 635 CA ILE A 47 12.018 5.649 5.548 1.00 0.00 C ATOM 636 C ILE A 47 11.923 5.088 6.971 1.00 0.00 C ATOM 637 O ILE A 47 10.972 5.337 7.683 1.00 0.00 O ATOM 638 CB ILE A 47 12.602 7.071 5.563 1.00 0.00 C ATOM 639 CG1 ILE A 47 14.130 6.989 5.519 1.00 0.00 C ATOM 640 CG2 ILE A 47 12.170 7.815 6.832 1.00 0.00 C ATOM 641 CD1 ILE A 47 14.629 7.518 4.174 1.00 0.00 C ATOM 0 H ILE A 47 10.326 6.601 4.660 1.00 0.00 H new ATOM 0 HA ILE A 47 12.676 5.010 4.959 1.00 0.00 H new ATOM 0 HB ILE A 47 12.231 7.614 4.694 1.00 0.00 H new ATOM 0 HG12 ILE A 47 14.560 7.572 6.334 1.00 0.00 H new ATOM 0 HG13 ILE A 47 14.454 5.958 5.659 1.00 0.00 H new ATOM 0 HG21 ILE A 47 12.592 8.820 6.826 1.00 0.00 H new ATOM 0 HG22 ILE A 47 11.082 7.879 6.864 1.00 0.00 H new ATOM 0 HG23 ILE A 47 12.528 7.276 7.709 1.00 0.00 H new ATOM 0 HD11 ILE A 47 15.717 7.460 4.141 1.00 0.00 H new ATOM 0 HD12 ILE A 47 14.209 6.916 3.368 1.00 0.00 H new ATOM 0 HD13 ILE A 47 14.317 8.555 4.053 1.00 0.00 H new ATOM 653 N ALA A 48 12.898 4.330 7.388 1.00 0.00 N ATOM 654 CA ALA A 48 12.853 3.754 8.760 1.00 0.00 C ATOM 655 C ALA A 48 13.140 4.850 9.789 1.00 0.00 C ATOM 656 O ALA A 48 13.922 5.749 9.550 1.00 0.00 O ATOM 657 CB ALA A 48 13.903 2.649 8.880 1.00 0.00 C ATOM 0 H ALA A 48 13.722 4.085 6.839 1.00 0.00 H new ATOM 0 HA ALA A 48 11.863 3.338 8.947 1.00 0.00 H new ATOM 0 HB1 ALA A 48 13.872 2.225 9.884 1.00 0.00 H new ATOM 0 HB2 ALA A 48 13.694 1.867 8.150 1.00 0.00 H new ATOM 0 HB3 ALA A 48 14.893 3.065 8.692 1.00 0.00 H new ATOM 663 N ARG A 49 12.511 4.781 10.931 1.00 0.00 N ATOM 664 CA ARG A 49 12.744 5.818 11.977 1.00 0.00 C ATOM 665 C ARG A 49 13.886 5.370 12.892 1.00 0.00 C ATOM 666 O ARG A 49 13.720 4.502 13.728 1.00 0.00 O ATOM 667 CB ARG A 49 11.469 5.999 12.803 1.00 0.00 C ATOM 668 CG ARG A 49 10.309 6.371 11.877 1.00 0.00 C ATOM 669 CD ARG A 49 10.664 7.635 11.090 1.00 0.00 C ATOM 670 NE ARG A 49 9.431 8.438 10.859 1.00 0.00 N ATOM 671 CZ ARG A 49 9.288 9.597 11.441 1.00 0.00 C ATOM 672 NH1 ARG A 49 10.268 10.458 11.426 1.00 0.00 N ATOM 673 NH2 ARG A 49 8.166 9.895 12.036 1.00 0.00 N ATOM 0 H ARG A 49 11.845 4.051 11.185 1.00 0.00 H new ATOM 0 HA ARG A 49 13.008 6.763 11.503 1.00 0.00 H new ATOM 0 HB2 ARG A 49 11.238 5.080 13.341 1.00 0.00 H new ATOM 0 HB3 ARG A 49 11.615 6.778 13.551 1.00 0.00 H new ATOM 0 HG2 ARG A 49 10.101 5.550 11.191 1.00 0.00 H new ATOM 0 HG3 ARG A 49 9.403 6.536 12.461 1.00 0.00 H new ATOM 0 HD2 ARG A 49 11.397 8.225 11.640 1.00 0.00 H new ATOM 0 HD3 ARG A 49 11.120 7.367 10.137 1.00 0.00 H new ATOM 0 HE ARG A 49 8.698 8.082 10.246 1.00 0.00 H new ATOM 0 HH11 ARG A 49 11.145 10.225 10.960 1.00 0.00 H new ATOM 0 HH12 ARG A 49 10.158 11.364 11.881 1.00 0.00 H new ATOM 0 HH21 ARG A 49 7.400 9.222 12.046 1.00 0.00 H new ATOM 0 HH22 ARG A 49 8.055 10.801 12.491 1.00 0.00 H new ATOM 687 N GLY A 50 15.043 5.952 12.741 1.00 0.00 N ATOM 688 CA GLY A 50 16.194 5.558 13.601 1.00 0.00 C ATOM 689 C GLY A 50 17.480 5.591 12.774 1.00 0.00 C ATOM 690 O GLY A 50 17.865 6.616 12.247 1.00 0.00 O ATOM 0 H GLY A 50 15.242 6.684 12.059 1.00 0.00 H new ATOM 0 HA2 GLY A 50 16.277 6.237 14.450 1.00 0.00 H new ATOM 0 HA3 GLY A 50 16.034 4.559 14.006 1.00 0.00 H new ATOM 694 N ASP A 51 18.148 4.477 12.655 1.00 0.00 N ATOM 695 CA ASP A 51 19.408 4.443 11.862 1.00 0.00 C ATOM 696 C ASP A 51 19.589 3.051 11.254 1.00 0.00 C ATOM 697 O ASP A 51 20.668 2.494 11.266 1.00 0.00 O ATOM 698 CB ASP A 51 20.595 4.756 12.776 1.00 0.00 C ATOM 699 CG ASP A 51 21.249 6.067 12.337 1.00 0.00 C ATOM 700 OD1 ASP A 51 20.520 6.996 12.028 1.00 0.00 O ATOM 701 OD2 ASP A 51 22.468 6.119 12.314 1.00 0.00 O ATOM 0 H ASP A 51 17.875 3.588 13.073 1.00 0.00 H new ATOM 0 HA ASP A 51 19.356 5.185 11.066 1.00 0.00 H new ATOM 0 HB2 ASP A 51 20.260 4.834 13.810 1.00 0.00 H new ATOM 0 HB3 ASP A 51 21.321 3.944 12.736 1.00 0.00 H new ATOM 706 N TRP A 52 18.541 2.484 10.726 1.00 0.00 N ATOM 707 CA TRP A 52 18.655 1.127 10.122 1.00 0.00 C ATOM 708 C TRP A 52 18.122 1.157 8.686 1.00 0.00 C ATOM 709 O TRP A 52 17.863 2.206 8.131 1.00 0.00 O ATOM 710 CB TRP A 52 17.854 0.116 10.953 1.00 0.00 C ATOM 711 CG TRP A 52 16.745 0.813 11.678 1.00 0.00 C ATOM 712 CD1 TRP A 52 15.663 1.365 11.087 1.00 0.00 C ATOM 713 CD2 TRP A 52 16.591 1.043 13.109 1.00 0.00 C ATOM 714 NE1 TRP A 52 14.853 1.918 12.061 1.00 0.00 N ATOM 715 CE2 TRP A 52 15.381 1.746 13.324 1.00 0.00 C ATOM 716 CE3 TRP A 52 17.373 0.714 14.231 1.00 0.00 C ATOM 717 CZ2 TRP A 52 14.964 2.112 14.604 1.00 0.00 C ATOM 718 CZ3 TRP A 52 16.955 1.080 15.521 1.00 0.00 C ATOM 719 CH2 TRP A 52 15.753 1.777 15.707 1.00 0.00 C ATOM 0 H TRP A 52 17.611 2.901 10.686 1.00 0.00 H new ATOM 0 HA TRP A 52 19.703 0.826 10.111 1.00 0.00 H new ATOM 0 HB2 TRP A 52 17.445 -0.658 10.304 1.00 0.00 H new ATOM 0 HB3 TRP A 52 18.510 -0.381 11.667 1.00 0.00 H new ATOM 0 HD1 TRP A 52 15.463 1.373 10.026 1.00 0.00 H new ATOM 0 HE1 TRP A 52 13.972 2.395 11.869 1.00 0.00 H new ATOM 0 HE3 TRP A 52 18.301 0.177 14.100 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 14.038 2.650 14.741 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 17.564 0.823 16.375 1.00 0.00 H new ATOM 0 HH2 TRP A 52 15.437 2.055 16.702 1.00 0.00 H new ATOM 730 N ASN A 53 17.966 0.013 8.077 1.00 0.00 N ATOM 731 CA ASN A 53 17.462 -0.026 6.675 1.00 0.00 C ATOM 732 C ASN A 53 16.084 0.636 6.593 1.00 0.00 C ATOM 733 O ASN A 53 15.299 0.580 7.520 1.00 0.00 O ATOM 734 CB ASN A 53 17.352 -1.482 6.216 1.00 0.00 C ATOM 735 CG ASN A 53 18.729 -2.143 6.280 1.00 0.00 C ATOM 736 OD1 ASN A 53 19.740 -1.473 6.220 1.00 0.00 O ATOM 737 ND2 ASN A 53 18.812 -3.440 6.401 1.00 0.00 N ATOM 0 H ASN A 53 18.166 -0.898 8.491 1.00 0.00 H new ATOM 0 HA ASN A 53 18.157 0.514 6.031 1.00 0.00 H new ATOM 0 HB2 ASN A 53 16.648 -2.022 6.849 1.00 0.00 H new ATOM 0 HB3 ASN A 53 16.963 -1.525 5.199 1.00 0.00 H new ATOM 0 HD21 ASN A 53 19.726 -3.891 6.445 1.00 0.00 H new ATOM 0 HD22 ASN A 53 17.963 -4.003 6.451 1.00 0.00 H new ATOM 744 N ASP A 54 15.784 1.254 5.482 1.00 0.00 N ATOM 745 CA ASP A 54 14.456 1.915 5.322 1.00 0.00 C ATOM 746 C ASP A 54 13.412 0.856 4.964 1.00 0.00 C ATOM 747 O ASP A 54 13.725 -0.307 4.804 1.00 0.00 O ATOM 748 CB ASP A 54 14.533 2.950 4.198 1.00 0.00 C ATOM 749 CG ASP A 54 15.766 3.834 4.399 1.00 0.00 C ATOM 750 OD1 ASP A 54 16.490 3.601 5.352 1.00 0.00 O ATOM 751 OD2 ASP A 54 15.964 4.730 3.595 1.00 0.00 O ATOM 0 H ASP A 54 16.404 1.330 4.675 1.00 0.00 H new ATOM 0 HA ASP A 54 14.178 2.410 6.252 1.00 0.00 H new ATOM 0 HB2 ASP A 54 14.586 2.449 3.231 1.00 0.00 H new ATOM 0 HB3 ASP A 54 13.631 3.562 4.191 1.00 0.00 H new ATOM 756 N ASP A 55 12.174 1.248 4.834 1.00 0.00 N ATOM 757 CA ASP A 55 11.117 0.260 4.482 1.00 0.00 C ATOM 758 C ASP A 55 11.055 0.104 2.960 1.00 0.00 C ATOM 759 O ASP A 55 11.170 1.062 2.223 1.00 0.00 O ATOM 760 CB ASP A 55 9.767 0.749 5.008 1.00 0.00 C ATOM 761 CG ASP A 55 9.876 1.041 6.505 1.00 0.00 C ATOM 762 OD1 ASP A 55 10.253 0.142 7.238 1.00 0.00 O ATOM 763 OD2 ASP A 55 9.580 2.159 6.895 1.00 0.00 O ATOM 0 H ASP A 55 11.850 2.207 4.956 1.00 0.00 H new ATOM 0 HA ASP A 55 11.350 -0.704 4.934 1.00 0.00 H new ATOM 0 HB2 ASP A 55 9.461 1.648 4.473 1.00 0.00 H new ATOM 0 HB3 ASP A 55 9.001 -0.005 4.829 1.00 0.00 H new ATOM 768 N ARG A 56 10.883 -1.101 2.486 1.00 0.00 N ATOM 769 CA ARG A 56 10.826 -1.323 1.012 1.00 0.00 C ATOM 770 C ARG A 56 9.496 -1.965 0.632 1.00 0.00 C ATOM 771 O ARG A 56 8.999 -2.848 1.304 1.00 0.00 O ATOM 772 CB ARG A 56 11.969 -2.250 0.598 1.00 0.00 C ATOM 773 CG ARG A 56 13.298 -1.659 1.064 1.00 0.00 C ATOM 774 CD ARG A 56 13.985 -0.967 -0.114 1.00 0.00 C ATOM 775 NE ARG A 56 15.054 -0.064 0.395 1.00 0.00 N ATOM 776 CZ ARG A 56 16.294 -0.469 0.412 1.00 0.00 C ATOM 777 NH1 ARG A 56 16.563 -1.745 0.353 1.00 0.00 N ATOM 778 NH2 ARG A 56 17.266 0.399 0.489 1.00 0.00 N ATOM 0 H ARG A 56 10.780 -1.941 3.056 1.00 0.00 H new ATOM 0 HA ARG A 56 10.920 -0.365 0.501 1.00 0.00 H new ATOM 0 HB2 ARG A 56 11.826 -3.239 1.034 1.00 0.00 H new ATOM 0 HB3 ARG A 56 11.975 -2.377 -0.485 1.00 0.00 H new ATOM 0 HG2 ARG A 56 13.129 -0.946 1.871 1.00 0.00 H new ATOM 0 HG3 ARG A 56 13.939 -2.445 1.463 1.00 0.00 H new ATOM 0 HD2 ARG A 56 14.412 -1.710 -0.787 1.00 0.00 H new ATOM 0 HD3 ARG A 56 13.256 -0.397 -0.690 1.00 0.00 H new ATOM 0 HE ARG A 56 14.817 0.870 0.730 1.00 0.00 H new ATOM 0 HH11 ARG A 56 15.804 -2.424 0.294 1.00 0.00 H new ATOM 0 HH12 ARG A 56 17.532 -2.063 0.366 1.00 0.00 H new ATOM 0 HH21 ARG A 56 17.057 1.396 0.536 1.00 0.00 H new ATOM 0 HH22 ARG A 56 18.235 0.080 0.502 1.00 0.00 H new ATOM 792 N CYS A 57 8.924 -1.528 -0.450 1.00 0.00 N ATOM 793 CA CYS A 57 7.632 -2.101 -0.903 1.00 0.00 C ATOM 794 C CYS A 57 7.832 -3.572 -1.238 1.00 0.00 C ATOM 795 O CYS A 57 8.852 -3.950 -1.785 1.00 0.00 O ATOM 796 CB CYS A 57 7.175 -1.362 -2.151 1.00 0.00 C ATOM 797 SG CYS A 57 5.558 -0.619 -1.858 1.00 0.00 S ATOM 0 H CYS A 57 9.300 -0.791 -1.046 1.00 0.00 H new ATOM 0 HA CYS A 57 6.883 -2.000 -0.118 1.00 0.00 H new ATOM 0 HB2 CYS A 57 7.898 -0.590 -2.414 1.00 0.00 H new ATOM 0 HB3 CYS A 57 7.122 -2.050 -2.994 1.00 0.00 H new ATOM 802 N THR A 58 6.864 -4.391 -0.909 1.00 0.00 N ATOM 803 CA THR A 58 6.964 -5.853 -1.189 1.00 0.00 C ATOM 804 C THR A 58 6.883 -6.110 -2.695 1.00 0.00 C ATOM 805 O THR A 58 7.441 -7.063 -3.198 1.00 0.00 O ATOM 806 CB THR A 58 5.814 -6.579 -0.488 1.00 0.00 C ATOM 807 OG1 THR A 58 5.086 -5.653 0.308 1.00 0.00 O ATOM 808 CG2 THR A 58 6.376 -7.689 0.401 1.00 0.00 C ATOM 0 H THR A 58 5.999 -4.103 -0.453 1.00 0.00 H new ATOM 0 HA THR A 58 7.920 -6.223 -0.818 1.00 0.00 H new ATOM 0 HB THR A 58 5.151 -7.016 -1.234 1.00 0.00 H new ATOM 0 HG1 THR A 58 4.622 -6.133 1.025 1.00 0.00 H new ATOM 0 HG21 THR A 58 5.556 -8.206 0.900 1.00 0.00 H new ATOM 0 HG22 THR A 58 6.933 -8.398 -0.211 1.00 0.00 H new ATOM 0 HG23 THR A 58 7.040 -7.255 1.149 1.00 0.00 H new ATOM 816 N GLY A 59 6.192 -5.276 -3.421 1.00 0.00 N ATOM 817 CA GLY A 59 6.090 -5.491 -4.892 1.00 0.00 C ATOM 818 C GLY A 59 4.638 -5.775 -5.286 1.00 0.00 C ATOM 819 O GLY A 59 4.159 -5.309 -6.301 1.00 0.00 O ATOM 0 H GLY A 59 5.696 -4.460 -3.063 1.00 0.00 H new ATOM 0 HA2 GLY A 59 6.452 -4.610 -5.422 1.00 0.00 H new ATOM 0 HA3 GLY A 59 6.725 -6.325 -5.190 1.00 0.00 H new ATOM 823 N GLN A 60 3.938 -6.548 -4.501 1.00 0.00 N ATOM 824 CA GLN A 60 2.522 -6.873 -4.845 1.00 0.00 C ATOM 825 C GLN A 60 1.611 -6.565 -3.656 1.00 0.00 C ATOM 826 O GLN A 60 0.408 -6.713 -3.732 1.00 0.00 O ATOM 827 CB GLN A 60 2.413 -8.362 -5.192 1.00 0.00 C ATOM 828 CG GLN A 60 3.464 -9.151 -4.406 1.00 0.00 C ATOM 829 CD GLN A 60 3.175 -10.649 -4.522 1.00 0.00 C ATOM 830 OE1 GLN A 60 3.114 -11.346 -3.529 1.00 0.00 O ATOM 831 NE2 GLN A 60 2.995 -11.177 -5.702 1.00 0.00 N ATOM 0 H GLN A 60 4.283 -6.968 -3.638 1.00 0.00 H new ATOM 0 HA GLN A 60 2.214 -6.269 -5.699 1.00 0.00 H new ATOM 0 HB2 GLN A 60 1.415 -8.729 -4.954 1.00 0.00 H new ATOM 0 HB3 GLN A 60 2.559 -8.508 -6.262 1.00 0.00 H new ATOM 0 HG2 GLN A 60 4.460 -8.932 -4.790 1.00 0.00 H new ATOM 0 HG3 GLN A 60 3.453 -8.848 -3.359 1.00 0.00 H new ATOM 0 HE21 GLN A 60 3.046 -10.592 -6.536 1.00 0.00 H new ATOM 0 HE22 GLN A 60 2.803 -12.175 -5.790 1.00 0.00 H new ATOM 840 N SER A 61 2.168 -6.138 -2.557 1.00 0.00 N ATOM 841 CA SER A 61 1.319 -5.826 -1.372 1.00 0.00 C ATOM 842 C SER A 61 0.986 -4.333 -1.362 1.00 0.00 C ATOM 843 O SER A 61 1.859 -3.495 -1.262 1.00 0.00 O ATOM 844 CB SER A 61 2.069 -6.197 -0.091 1.00 0.00 C ATOM 845 OG SER A 61 1.908 -5.162 0.871 1.00 0.00 O ATOM 0 H SER A 61 3.169 -5.992 -2.428 1.00 0.00 H new ATOM 0 HA SER A 61 0.395 -6.401 -1.426 1.00 0.00 H new ATOM 0 HB2 SER A 61 1.689 -7.139 0.305 1.00 0.00 H new ATOM 0 HB3 SER A 61 3.127 -6.346 -0.307 1.00 0.00 H new ATOM 0 HG SER A 61 2.435 -4.381 0.602 1.00 0.00 H new ATOM 851 N ALA A 62 -0.270 -3.993 -1.464 1.00 0.00 N ATOM 852 CA ALA A 62 -0.648 -2.553 -1.456 1.00 0.00 C ATOM 853 C ALA A 62 0.074 -1.851 -0.311 1.00 0.00 C ATOM 854 O ALA A 62 0.634 -0.787 -0.477 1.00 0.00 O ATOM 855 CB ALA A 62 -2.159 -2.415 -1.264 1.00 0.00 C ATOM 0 H ALA A 62 -1.047 -4.648 -1.552 1.00 0.00 H new ATOM 0 HA ALA A 62 -0.364 -2.099 -2.405 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -2.430 -1.359 -1.259 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -2.677 -2.919 -2.080 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -2.448 -2.868 -0.316 1.00 0.00 H new ATOM 861 N ASP A 63 0.077 -2.440 0.851 1.00 0.00 N ATOM 862 CA ASP A 63 0.775 -1.806 2.000 1.00 0.00 C ATOM 863 C ASP A 63 2.263 -2.143 1.925 1.00 0.00 C ATOM 864 O ASP A 63 2.729 -2.725 0.967 1.00 0.00 O ATOM 865 CB ASP A 63 0.196 -2.336 3.313 1.00 0.00 C ATOM 866 CG ASP A 63 -1.331 -2.286 3.256 1.00 0.00 C ATOM 867 OD1 ASP A 63 -1.851 -1.729 2.304 1.00 0.00 O ATOM 868 OD2 ASP A 63 -1.956 -2.807 4.165 1.00 0.00 O ATOM 0 H ASP A 63 -0.374 -3.332 1.054 1.00 0.00 H new ATOM 0 HA ASP A 63 0.638 -0.725 1.961 1.00 0.00 H new ATOM 0 HB2 ASP A 63 0.531 -3.359 3.483 1.00 0.00 H new ATOM 0 HB3 ASP A 63 0.559 -1.739 4.150 1.00 0.00 H new ATOM 873 N CYS A 64 3.015 -1.784 2.927 1.00 0.00 N ATOM 874 CA CYS A 64 4.471 -2.091 2.901 1.00 0.00 C ATOM 875 C CYS A 64 4.883 -2.746 4.215 1.00 0.00 C ATOM 876 O CYS A 64 4.509 -2.296 5.280 1.00 0.00 O ATOM 877 CB CYS A 64 5.260 -0.800 2.689 1.00 0.00 C ATOM 878 SG CYS A 64 7.023 -1.132 2.900 1.00 0.00 S ATOM 0 H CYS A 64 2.686 -1.294 3.759 1.00 0.00 H new ATOM 0 HA CYS A 64 4.683 -2.779 2.082 1.00 0.00 H new ATOM 0 HB2 CYS A 64 5.070 -0.405 1.691 1.00 0.00 H new ATOM 0 HB3 CYS A 64 4.934 -0.041 3.400 1.00 0.00 H new ATOM 883 N PRO A 65 5.643 -3.802 4.091 1.00 0.00 N ATOM 884 CA PRO A 65 6.128 -4.566 5.245 1.00 0.00 C ATOM 885 C PRO A 65 7.305 -3.848 5.911 1.00 0.00 C ATOM 886 O PRO A 65 8.143 -3.264 5.253 1.00 0.00 O ATOM 887 CB PRO A 65 6.575 -5.890 4.626 1.00 0.00 C ATOM 888 CG PRO A 65 6.847 -5.619 3.132 1.00 0.00 C ATOM 889 CD PRO A 65 6.090 -4.335 2.783 1.00 0.00 C ATOM 0 HA PRO A 65 5.376 -4.693 6.024 1.00 0.00 H new ATOM 0 HB2 PRO A 65 7.472 -6.263 5.120 1.00 0.00 H new ATOM 0 HB3 PRO A 65 5.805 -6.652 4.746 1.00 0.00 H new ATOM 0 HG2 PRO A 65 7.915 -5.503 2.946 1.00 0.00 H new ATOM 0 HG3 PRO A 65 6.505 -6.451 2.517 1.00 0.00 H new ATOM 0 HD2 PRO A 65 6.732 -3.624 2.263 1.00 0.00 H new ATOM 0 HD3 PRO A 65 5.244 -4.539 2.127 1.00 0.00 H new ATOM 897 N ARG A 66 7.376 -3.889 7.213 1.00 0.00 N ATOM 898 CA ARG A 66 8.500 -3.211 7.919 1.00 0.00 C ATOM 899 C ARG A 66 9.285 -4.241 8.730 1.00 0.00 C ATOM 900 O ARG A 66 8.851 -5.361 8.918 1.00 0.00 O ATOM 901 CB ARG A 66 7.955 -2.137 8.867 1.00 0.00 C ATOM 902 CG ARG A 66 6.593 -1.643 8.373 1.00 0.00 C ATOM 903 CD ARG A 66 6.276 -0.295 9.021 1.00 0.00 C ATOM 904 NE ARG A 66 4.874 0.094 8.702 1.00 0.00 N ATOM 905 CZ ARG A 66 3.885 -0.685 9.045 1.00 0.00 C ATOM 906 NH1 ARG A 66 3.605 -0.868 10.307 1.00 0.00 N ATOM 907 NH2 ARG A 66 3.176 -1.282 8.127 1.00 0.00 N ATOM 0 H ARG A 66 6.705 -4.362 7.818 1.00 0.00 H new ATOM 0 HA ARG A 66 9.151 -2.743 7.181 1.00 0.00 H new ATOM 0 HB2 ARG A 66 7.860 -2.544 9.874 1.00 0.00 H new ATOM 0 HB3 ARG A 66 8.654 -1.303 8.925 1.00 0.00 H new ATOM 0 HG2 ARG A 66 6.602 -1.544 7.288 1.00 0.00 H new ATOM 0 HG3 ARG A 66 5.819 -2.369 8.621 1.00 0.00 H new ATOM 0 HD2 ARG A 66 6.410 -0.359 10.101 1.00 0.00 H new ATOM 0 HD3 ARG A 66 6.967 0.466 8.658 1.00 0.00 H new ATOM 0 HE ARG A 66 4.687 0.970 8.215 1.00 0.00 H new ATOM 0 HH11 ARG A 66 4.159 -0.402 11.025 1.00 0.00 H new ATOM 0 HH12 ARG A 66 2.832 -1.477 10.575 1.00 0.00 H new ATOM 0 HH21 ARG A 66 3.395 -1.140 7.141 1.00 0.00 H new ATOM 0 HH22 ARG A 66 2.403 -1.891 8.395 1.00 0.00 H new