USER MOD reduce.3.24.130724 H: found=0, std=0, add=421, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 422 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 -94:sc= 0.00618 USER MOD Set 1.2: A 61 SER OG : rot 180:sc= 0.0076 USER MOD Set 2.1: A 39 SER OG : rot -134:sc= -3.87! USER MOD Set 2.2: A 43 LYS NZ :NH3+ -140:sc= -1.1 (180deg=-1.8!) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0.069 USER MOD Single : A 11 ASN : amide:sc= -1.52 K(o=-1.5,f=-4.3!) USER MOD Single : A 18 THR OG1 : rot -141:sc= -0.523 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 GLN : amide:sc= -0.692 K(o=-0.69,f=-6.1!) USER MOD Single : A 35 GLN : amide:sc= -0.807 K(o=-0.81,f=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 60 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 32 N GLU A 3 -11.502 -5.630 6.698 1.00 0.00 N ATOM 33 CA GLU A 3 -12.893 -5.318 6.264 1.00 0.00 C ATOM 34 C GLU A 3 -13.068 -3.803 6.150 1.00 0.00 C ATOM 35 O GLU A 3 -14.173 -3.303 6.087 1.00 0.00 O ATOM 36 CB GLU A 3 -13.885 -5.869 7.292 1.00 0.00 C ATOM 37 CG GLU A 3 -13.463 -5.431 8.696 1.00 0.00 C ATOM 38 CD GLU A 3 -14.517 -4.487 9.276 1.00 0.00 C ATOM 39 OE1 GLU A 3 -14.961 -3.611 8.553 1.00 0.00 O ATOM 40 OE2 GLU A 3 -14.863 -4.655 10.433 1.00 0.00 O ATOM 0 HA GLU A 3 -13.080 -5.778 5.294 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -14.890 -5.507 7.074 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -13.918 -6.957 7.234 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -13.346 -6.302 9.340 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -12.495 -4.932 8.657 1.00 0.00 H new ATOM 47 N CYS A 4 -11.991 -3.066 6.120 1.00 0.00 N ATOM 48 CA CYS A 4 -12.119 -1.587 6.006 1.00 0.00 C ATOM 49 C CYS A 4 -11.097 -1.058 4.996 1.00 0.00 C ATOM 50 O CYS A 4 -9.946 -0.830 5.311 1.00 0.00 O ATOM 51 CB CYS A 4 -11.883 -0.944 7.374 1.00 0.00 C ATOM 52 SG CYS A 4 -12.402 0.782 7.370 1.00 0.00 S ATOM 0 H CYS A 4 -11.036 -3.421 6.169 1.00 0.00 H new ATOM 0 HA CYS A 4 -13.122 -1.335 5.662 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -12.434 -1.492 8.138 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -10.827 -1.010 7.634 1.00 0.00 H new ATOM 57 N ASP A 5 -11.522 -0.874 3.780 1.00 0.00 N ATOM 58 CA ASP A 5 -10.610 -0.372 2.714 1.00 0.00 C ATOM 59 C ASP A 5 -10.124 1.043 3.052 1.00 0.00 C ATOM 60 O ASP A 5 -9.059 1.452 2.637 1.00 0.00 O ATOM 61 CB ASP A 5 -11.367 -0.352 1.385 1.00 0.00 C ATOM 62 CG ASP A 5 -10.604 -1.186 0.355 1.00 0.00 C ATOM 63 OD1 ASP A 5 -9.519 -0.778 -0.023 1.00 0.00 O ATOM 64 OD2 ASP A 5 -11.119 -2.221 -0.037 1.00 0.00 O ATOM 0 H ASP A 5 -12.478 -1.053 3.473 1.00 0.00 H new ATOM 0 HA ASP A 5 -9.743 -1.029 2.641 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -12.372 -0.751 1.520 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -11.476 0.673 1.031 1.00 0.00 H new ATOM 69 N CYS A 6 -10.884 1.797 3.802 1.00 0.00 N ATOM 70 CA CYS A 6 -10.433 3.177 4.149 1.00 0.00 C ATOM 71 C CYS A 6 -10.183 3.276 5.657 1.00 0.00 C ATOM 72 O CYS A 6 -10.392 2.334 6.392 1.00 0.00 O ATOM 73 CB CYS A 6 -11.500 4.194 3.720 1.00 0.00 C ATOM 74 SG CYS A 6 -12.885 4.184 4.889 1.00 0.00 S ATOM 0 H CYS A 6 -11.788 1.521 4.186 1.00 0.00 H new ATOM 0 HA CYS A 6 -9.504 3.397 3.623 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -11.063 5.191 3.672 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -11.859 3.955 2.719 1.00 0.00 H new ATOM 79 N SER A 7 -9.731 4.408 6.126 1.00 0.00 N ATOM 80 CA SER A 7 -9.468 4.554 7.587 1.00 0.00 C ATOM 81 C SER A 7 -10.414 5.599 8.184 1.00 0.00 C ATOM 82 O SER A 7 -10.760 5.542 9.348 1.00 0.00 O ATOM 83 CB SER A 7 -8.020 4.999 7.803 1.00 0.00 C ATOM 84 OG SER A 7 -7.164 3.867 7.722 1.00 0.00 O ATOM 0 H SER A 7 -9.533 5.235 5.563 1.00 0.00 H new ATOM 0 HA SER A 7 -9.634 3.595 8.078 1.00 0.00 H new ATOM 0 HB2 SER A 7 -7.738 5.737 7.052 1.00 0.00 H new ATOM 0 HB3 SER A 7 -7.916 5.479 8.776 1.00 0.00 H new ATOM 0 HG SER A 7 -6.235 4.149 7.858 1.00 0.00 H new ATOM 90 N SER A 8 -10.833 6.557 7.402 1.00 0.00 N ATOM 91 CA SER A 8 -11.752 7.603 7.934 1.00 0.00 C ATOM 92 C SER A 8 -13.204 7.112 7.834 1.00 0.00 C ATOM 93 O SER A 8 -13.634 6.679 6.784 1.00 0.00 O ATOM 94 CB SER A 8 -11.591 8.882 7.111 1.00 0.00 C ATOM 95 OG SER A 8 -10.415 8.785 6.317 1.00 0.00 O ATOM 0 H SER A 8 -10.579 6.660 6.420 1.00 0.00 H new ATOM 0 HA SER A 8 -11.509 7.804 8.977 1.00 0.00 H new ATOM 0 HB2 SER A 8 -12.463 9.030 6.474 1.00 0.00 H new ATOM 0 HB3 SER A 8 -11.528 9.747 7.771 1.00 0.00 H new ATOM 0 HG SER A 8 -10.310 9.603 5.787 1.00 0.00 H new ATOM 101 N PRO A 9 -13.919 7.197 8.931 1.00 0.00 N ATOM 102 CA PRO A 9 -15.328 6.769 8.994 1.00 0.00 C ATOM 103 C PRO A 9 -16.241 7.844 8.398 1.00 0.00 C ATOM 104 O PRO A 9 -17.451 7.758 8.478 1.00 0.00 O ATOM 105 CB PRO A 9 -15.589 6.614 10.494 1.00 0.00 C ATOM 106 CG PRO A 9 -14.537 7.491 11.214 1.00 0.00 C ATOM 107 CD PRO A 9 -13.392 7.722 10.207 1.00 0.00 C ATOM 0 HA PRO A 9 -15.522 5.855 8.432 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -16.600 6.934 10.747 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -15.499 5.571 10.798 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -14.973 8.439 11.529 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -14.169 6.995 12.112 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -13.138 8.779 10.128 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -12.485 7.198 10.509 1.00 0.00 H new ATOM 115 N GLU A 10 -15.673 8.858 7.805 1.00 0.00 N ATOM 116 CA GLU A 10 -16.513 9.936 7.212 1.00 0.00 C ATOM 117 C GLU A 10 -15.995 10.278 5.815 1.00 0.00 C ATOM 118 O GLU A 10 -16.228 11.355 5.302 1.00 0.00 O ATOM 119 CB GLU A 10 -16.443 11.180 8.101 1.00 0.00 C ATOM 120 CG GLU A 10 -17.593 12.126 7.747 1.00 0.00 C ATOM 121 CD GLU A 10 -18.926 11.394 7.912 1.00 0.00 C ATOM 122 OE1 GLU A 10 -18.994 10.512 8.752 1.00 0.00 O ATOM 123 OE2 GLU A 10 -19.856 11.730 7.197 1.00 0.00 O ATOM 0 H GLU A 10 -14.666 8.986 7.706 1.00 0.00 H new ATOM 0 HA GLU A 10 -17.546 9.595 7.141 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -16.504 10.894 9.151 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -15.487 11.685 7.963 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -17.566 13.005 8.391 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -17.485 12.479 6.722 1.00 0.00 H new ATOM 130 N ASN A 11 -15.293 9.371 5.193 1.00 0.00 N ATOM 131 CA ASN A 11 -14.766 9.649 3.829 1.00 0.00 C ATOM 132 C ASN A 11 -15.801 9.216 2.786 1.00 0.00 C ATOM 133 O ASN A 11 -16.476 8.220 2.964 1.00 0.00 O ATOM 134 CB ASN A 11 -13.466 8.870 3.615 1.00 0.00 C ATOM 135 CG ASN A 11 -12.399 9.806 3.046 1.00 0.00 C ATOM 136 OD1 ASN A 11 -12.472 11.007 3.219 1.00 0.00 O ATOM 137 ND2 ASN A 11 -11.403 9.306 2.366 1.00 0.00 N ATOM 0 H ASN A 11 -15.062 8.452 5.570 1.00 0.00 H new ATOM 0 HA ASN A 11 -14.569 10.716 3.725 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -13.125 8.444 4.559 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -13.636 8.038 2.932 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -10.688 9.923 1.981 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -11.340 8.298 2.220 1.00 0.00 H new ATOM 144 N PRO A 12 -15.898 9.979 1.727 1.00 0.00 N ATOM 145 CA PRO A 12 -16.845 9.705 0.633 1.00 0.00 C ATOM 146 C PRO A 12 -16.305 8.603 -0.283 1.00 0.00 C ATOM 147 O PRO A 12 -17.025 8.038 -1.081 1.00 0.00 O ATOM 148 CB PRO A 12 -16.924 11.038 -0.116 1.00 0.00 C ATOM 149 CG PRO A 12 -15.624 11.806 0.223 1.00 0.00 C ATOM 150 CD PRO A 12 -15.072 11.188 1.522 1.00 0.00 C ATOM 0 HA PRO A 12 -17.816 9.358 0.987 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -17.010 10.875 -1.190 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -17.802 11.605 0.192 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -14.899 11.717 -0.586 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -15.826 12.869 0.355 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -14.016 10.937 1.426 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -15.161 11.878 2.361 1.00 0.00 H new ATOM 158 N CYS A 13 -15.041 8.299 -0.181 1.00 0.00 N ATOM 159 CA CYS A 13 -14.457 7.246 -1.051 1.00 0.00 C ATOM 160 C CYS A 13 -14.679 5.868 -0.428 1.00 0.00 C ATOM 161 O CYS A 13 -14.313 4.859 -0.997 1.00 0.00 O ATOM 162 CB CYS A 13 -12.960 7.506 -1.222 1.00 0.00 C ATOM 163 SG CYS A 13 -12.550 7.406 -2.980 1.00 0.00 S ATOM 0 H CYS A 13 -14.388 8.736 0.469 1.00 0.00 H new ATOM 0 HA CYS A 13 -14.944 7.271 -2.026 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -12.700 8.489 -0.829 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -12.383 6.774 -0.657 1.00 0.00 H new ATOM 168 N CYS A 14 -15.280 5.806 0.730 1.00 0.00 N ATOM 169 CA CYS A 14 -15.516 4.476 1.355 1.00 0.00 C ATOM 170 C CYS A 14 -16.804 4.489 2.178 1.00 0.00 C ATOM 171 O CYS A 14 -17.126 5.452 2.845 1.00 0.00 O ATOM 172 CB CYS A 14 -14.322 4.100 2.240 1.00 0.00 C ATOM 173 SG CYS A 14 -14.414 4.966 3.828 1.00 0.00 S ATOM 0 H CYS A 14 -15.614 6.609 1.263 1.00 0.00 H new ATOM 0 HA CYS A 14 -15.623 3.731 0.566 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -14.310 3.023 2.406 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -13.391 4.355 1.733 1.00 0.00 H new ATOM 178 N ASP A 15 -17.534 3.410 2.134 1.00 0.00 N ATOM 179 CA ASP A 15 -18.800 3.322 2.907 1.00 0.00 C ATOM 180 C ASP A 15 -18.469 3.070 4.378 1.00 0.00 C ATOM 181 O ASP A 15 -17.967 2.021 4.736 1.00 0.00 O ATOM 182 CB ASP A 15 -19.634 2.159 2.370 1.00 0.00 C ATOM 183 CG ASP A 15 -21.113 2.406 2.669 1.00 0.00 C ATOM 184 OD1 ASP A 15 -21.575 3.505 2.408 1.00 0.00 O ATOM 185 OD2 ASP A 15 -21.760 1.493 3.154 1.00 0.00 O ATOM 0 H ASP A 15 -17.304 2.579 1.590 1.00 0.00 H new ATOM 0 HA ASP A 15 -19.361 4.252 2.810 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -19.482 2.055 1.296 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -19.311 1.225 2.829 1.00 0.00 H new ATOM 190 N ALA A 16 -18.742 4.021 5.230 1.00 0.00 N ATOM 191 CA ALA A 16 -18.441 3.832 6.677 1.00 0.00 C ATOM 192 C ALA A 16 -19.281 2.677 7.220 1.00 0.00 C ATOM 193 O ALA A 16 -18.862 1.948 8.097 1.00 0.00 O ATOM 194 CB ALA A 16 -18.779 5.113 7.443 1.00 0.00 C ATOM 0 H ALA A 16 -19.160 4.919 4.987 1.00 0.00 H new ATOM 0 HA ALA A 16 -17.382 3.606 6.802 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -18.558 4.973 8.501 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -18.182 5.938 7.054 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -19.838 5.342 7.320 1.00 0.00 H new ATOM 200 N ALA A 17 -20.465 2.502 6.700 1.00 0.00 N ATOM 201 CA ALA A 17 -21.331 1.391 7.182 1.00 0.00 C ATOM 202 C ALA A 17 -20.569 0.074 7.056 1.00 0.00 C ATOM 203 O ALA A 17 -20.703 -0.816 7.873 1.00 0.00 O ATOM 204 CB ALA A 17 -22.600 1.329 6.330 1.00 0.00 C ATOM 0 H ALA A 17 -20.869 3.080 5.963 1.00 0.00 H new ATOM 0 HA ALA A 17 -21.603 1.561 8.224 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -23.235 0.516 6.682 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -23.140 2.272 6.412 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -22.331 1.154 5.288 1.00 0.00 H new ATOM 210 N THR A 18 -19.765 -0.056 6.036 1.00 0.00 N ATOM 211 CA THR A 18 -18.989 -1.313 5.857 1.00 0.00 C ATOM 212 C THR A 18 -17.498 -1.026 6.045 1.00 0.00 C ATOM 213 O THR A 18 -16.695 -1.933 6.147 1.00 0.00 O ATOM 214 CB THR A 18 -19.225 -1.865 4.449 1.00 0.00 C ATOM 215 OG1 THR A 18 -18.756 -0.927 3.490 1.00 0.00 O ATOM 216 CG2 THR A 18 -20.720 -2.113 4.236 1.00 0.00 C ATOM 0 H THR A 18 -19.613 0.654 5.320 1.00 0.00 H new ATOM 0 HA THR A 18 -19.315 -2.046 6.595 1.00 0.00 H new ATOM 0 HB THR A 18 -18.686 -2.805 4.333 1.00 0.00 H new ATOM 0 HG1 THR A 18 -19.372 -0.902 2.728 1.00 0.00 H new ATOM 0 HG21 THR A 18 -20.884 -2.506 3.233 1.00 0.00 H new ATOM 0 HG22 THR A 18 -21.078 -2.834 4.971 1.00 0.00 H new ATOM 0 HG23 THR A 18 -21.264 -1.176 4.352 1.00 0.00 H new ATOM 224 N CYS A 19 -17.112 0.223 6.091 1.00 0.00 N ATOM 225 CA CYS A 19 -15.668 0.536 6.274 1.00 0.00 C ATOM 226 C CYS A 19 -14.912 0.258 4.977 1.00 0.00 C ATOM 227 O CYS A 19 -13.705 0.374 4.917 1.00 0.00 O ATOM 228 CB CYS A 19 -15.121 -0.329 7.401 1.00 0.00 C ATOM 229 SG CYS A 19 -14.091 0.708 8.446 1.00 0.00 S ATOM 0 H CYS A 19 -17.729 1.031 6.010 1.00 0.00 H new ATOM 0 HA CYS A 19 -15.542 1.588 6.528 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -15.937 -0.762 7.980 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -14.541 -1.159 6.997 1.00 0.00 H new ATOM 234 N LYS A 20 -15.607 -0.097 3.931 1.00 0.00 N ATOM 235 CA LYS A 20 -14.901 -0.384 2.650 1.00 0.00 C ATOM 236 C LYS A 20 -15.161 0.709 1.619 1.00 0.00 C ATOM 237 O LYS A 20 -15.988 1.578 1.803 1.00 0.00 O ATOM 238 CB LYS A 20 -15.363 -1.732 2.100 1.00 0.00 C ATOM 239 CG LYS A 20 -15.167 -2.811 3.167 1.00 0.00 C ATOM 240 CD LYS A 20 -15.565 -4.172 2.595 1.00 0.00 C ATOM 241 CE LYS A 20 -15.963 -5.107 3.738 1.00 0.00 C ATOM 242 NZ LYS A 20 -17.149 -5.912 3.332 1.00 0.00 N ATOM 0 H LYS A 20 -16.622 -0.200 3.907 1.00 0.00 H new ATOM 0 HA LYS A 20 -13.830 -0.414 2.850 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -16.412 -1.678 1.810 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -14.797 -1.985 1.203 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -14.127 -2.831 3.492 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -15.771 -2.583 4.045 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -16.396 -4.057 1.898 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -14.735 -4.600 2.033 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -15.132 -5.766 3.989 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -16.192 -4.528 4.633 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -17.420 -6.548 4.109 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -17.942 -5.276 3.113 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -16.914 -6.475 2.490 1.00 0.00 H new ATOM 256 N LEU A 21 -14.436 0.668 0.532 1.00 0.00 N ATOM 257 CA LEU A 21 -14.601 1.699 -0.527 1.00 0.00 C ATOM 258 C LEU A 21 -16.064 1.800 -0.947 1.00 0.00 C ATOM 259 O LEU A 21 -16.786 0.823 -0.974 1.00 0.00 O ATOM 260 CB LEU A 21 -13.761 1.319 -1.743 1.00 0.00 C ATOM 261 CG LEU A 21 -12.312 1.743 -1.510 1.00 0.00 C ATOM 262 CD1 LEU A 21 -11.385 0.551 -1.749 1.00 0.00 C ATOM 263 CD2 LEU A 21 -11.956 2.866 -2.479 1.00 0.00 C ATOM 0 H LEU A 21 -13.732 -0.043 0.334 1.00 0.00 H new ATOM 0 HA LEU A 21 -14.274 2.661 -0.132 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -13.814 0.244 -1.914 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -14.154 1.804 -2.637 1.00 0.00 H new ATOM 0 HG LEU A 21 -12.194 2.092 -0.484 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -10.351 0.855 -1.582 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -11.642 -0.254 -1.060 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -11.499 0.201 -2.775 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -10.923 3.172 -2.317 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -12.073 2.513 -3.504 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -12.617 3.716 -2.310 1.00 0.00 H new ATOM 275 N ARG A 22 -16.499 2.979 -1.284 1.00 0.00 N ATOM 276 CA ARG A 22 -17.909 3.160 -1.715 1.00 0.00 C ATOM 277 C ARG A 22 -18.001 3.032 -3.242 1.00 0.00 C ATOM 278 O ARG A 22 -18.753 2.219 -3.743 1.00 0.00 O ATOM 279 CB ARG A 22 -18.411 4.538 -1.277 1.00 0.00 C ATOM 280 CG ARG A 22 -19.612 4.372 -0.344 1.00 0.00 C ATOM 281 CD ARG A 22 -20.051 5.743 0.172 1.00 0.00 C ATOM 282 NE ARG A 22 -21.539 5.805 0.221 1.00 0.00 N ATOM 283 CZ ARG A 22 -22.203 6.360 -0.755 1.00 0.00 C ATOM 284 NH1 ARG A 22 -21.689 6.399 -1.954 1.00 0.00 N ATOM 285 NH2 ARG A 22 -23.380 6.879 -0.534 1.00 0.00 N ATOM 0 H ARG A 22 -15.935 3.829 -1.279 1.00 0.00 H new ATOM 0 HA ARG A 22 -18.529 2.392 -1.253 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -17.615 5.082 -0.769 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -18.694 5.128 -2.149 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -20.434 3.891 -0.874 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -19.349 3.724 0.492 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -19.637 5.919 1.165 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -19.665 6.528 -0.478 1.00 0.00 H new ATOM 0 HE ARG A 22 -22.039 5.413 1.019 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -20.768 5.996 -2.128 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -22.208 6.833 -2.717 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -23.782 6.851 0.403 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -23.898 7.313 -1.298 1.00 0.00 H new ATOM 299 N PRO A 23 -17.232 3.834 -3.944 1.00 0.00 N ATOM 300 CA PRO A 23 -17.218 3.820 -5.416 1.00 0.00 C ATOM 301 C PRO A 23 -16.327 2.685 -5.928 1.00 0.00 C ATOM 302 O PRO A 23 -16.037 1.742 -5.219 1.00 0.00 O ATOM 303 CB PRO A 23 -16.621 5.181 -5.782 1.00 0.00 C ATOM 304 CG PRO A 23 -15.809 5.647 -4.551 1.00 0.00 C ATOM 305 CD PRO A 23 -16.316 4.829 -3.348 1.00 0.00 C ATOM 0 HA PRO A 23 -18.204 3.659 -5.853 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -15.982 5.101 -6.661 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -17.406 5.897 -6.023 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -14.743 5.484 -4.707 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -15.947 6.714 -4.378 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -15.494 4.347 -2.820 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -16.831 5.462 -2.625 1.00 0.00 H new ATOM 313 N GLY A 24 -15.882 2.775 -7.152 1.00 0.00 N ATOM 314 CA GLY A 24 -15.000 1.709 -7.703 1.00 0.00 C ATOM 315 C GLY A 24 -13.545 2.057 -7.383 1.00 0.00 C ATOM 316 O GLY A 24 -12.624 1.547 -7.989 1.00 0.00 O ATOM 0 H GLY A 24 -16.091 3.540 -7.793 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -15.261 0.743 -7.271 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -15.139 1.624 -8.781 1.00 0.00 H new ATOM 320 N ALA A 25 -13.336 2.927 -6.432 1.00 0.00 N ATOM 321 CA ALA A 25 -11.948 3.316 -6.064 1.00 0.00 C ATOM 322 C ALA A 25 -11.237 2.114 -5.439 1.00 0.00 C ATOM 323 O ALA A 25 -11.793 1.407 -4.624 1.00 0.00 O ATOM 324 CB ALA A 25 -12.002 4.471 -5.060 1.00 0.00 C ATOM 0 H ALA A 25 -14.071 3.386 -5.893 1.00 0.00 H new ATOM 0 HA ALA A 25 -11.401 3.634 -6.951 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -10.988 4.762 -4.785 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -12.514 5.321 -5.511 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -12.542 4.153 -4.168 1.00 0.00 H new ATOM 330 N GLN A 26 -10.009 1.874 -5.815 1.00 0.00 N ATOM 331 CA GLN A 26 -9.268 0.716 -5.241 1.00 0.00 C ATOM 332 C GLN A 26 -8.956 1.002 -3.775 1.00 0.00 C ATOM 333 O GLN A 26 -8.896 0.111 -2.952 1.00 0.00 O ATOM 334 CB GLN A 26 -7.960 0.518 -6.010 1.00 0.00 C ATOM 335 CG GLN A 26 -7.994 -0.828 -6.729 1.00 0.00 C ATOM 336 CD GLN A 26 -8.104 -0.600 -8.238 1.00 0.00 C ATOM 337 OE1 GLN A 26 -8.058 0.522 -8.698 1.00 0.00 O ATOM 338 NE2 GLN A 26 -8.247 -1.626 -9.032 1.00 0.00 N ATOM 0 H GLN A 26 -9.489 2.430 -6.494 1.00 0.00 H new ATOM 0 HA GLN A 26 -9.875 -0.186 -5.320 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -7.823 1.324 -6.731 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -7.113 0.556 -5.325 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -7.092 -1.396 -6.501 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -8.840 -1.418 -6.377 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -8.286 -2.569 -8.645 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -8.320 -1.485 -10.040 1.00 0.00 H new ATOM 347 N CYS A 27 -8.765 2.246 -3.447 1.00 0.00 N ATOM 348 CA CYS A 27 -8.465 2.615 -2.040 1.00 0.00 C ATOM 349 C CYS A 27 -8.985 4.033 -1.794 1.00 0.00 C ATOM 350 O CYS A 27 -8.580 4.974 -2.446 1.00 0.00 O ATOM 351 CB CYS A 27 -6.942 2.539 -1.808 1.00 0.00 C ATOM 352 SG CYS A 27 -6.433 3.677 -0.486 1.00 0.00 S ATOM 0 H CYS A 27 -8.804 3.029 -4.099 1.00 0.00 H new ATOM 0 HA CYS A 27 -8.951 1.929 -1.346 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -6.660 1.519 -1.545 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -6.416 2.787 -2.730 1.00 0.00 H new ATOM 357 N GLY A 28 -9.877 4.196 -0.858 1.00 0.00 N ATOM 358 CA GLY A 28 -10.414 5.555 -0.579 1.00 0.00 C ATOM 359 C GLY A 28 -9.321 6.399 0.075 1.00 0.00 C ATOM 360 O GLY A 28 -9.151 7.562 -0.231 1.00 0.00 O ATOM 0 H GLY A 28 -10.256 3.449 -0.276 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -10.749 6.024 -1.504 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -11.282 5.489 0.077 1.00 0.00 H new ATOM 364 N GLU A 29 -8.577 5.817 0.974 1.00 0.00 N ATOM 365 CA GLU A 29 -7.493 6.578 1.653 1.00 0.00 C ATOM 366 C GLU A 29 -6.331 5.631 1.967 1.00 0.00 C ATOM 367 O GLU A 29 -6.516 4.442 2.131 1.00 0.00 O ATOM 368 CB GLU A 29 -8.041 7.179 2.949 1.00 0.00 C ATOM 369 CG GLU A 29 -7.026 8.167 3.524 1.00 0.00 C ATOM 370 CD GLU A 29 -6.071 7.429 4.466 1.00 0.00 C ATOM 371 OE1 GLU A 29 -6.527 6.530 5.153 1.00 0.00 O ATOM 372 OE2 GLU A 29 -4.902 7.776 4.482 1.00 0.00 O ATOM 0 H GLU A 29 -8.674 4.845 1.268 1.00 0.00 H new ATOM 0 HA GLU A 29 -7.137 7.379 1.005 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -8.987 7.685 2.756 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -8.244 6.388 3.671 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -6.465 8.639 2.717 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -7.542 8.963 4.062 1.00 0.00 H new ATOM 379 N GLY A 30 -5.133 6.145 2.054 1.00 0.00 N ATOM 380 CA GLY A 30 -3.967 5.265 2.354 1.00 0.00 C ATOM 381 C GLY A 30 -2.669 5.985 1.971 1.00 0.00 C ATOM 382 O GLY A 30 -2.685 7.012 1.323 1.00 0.00 O ATOM 0 H GLY A 30 -4.912 7.133 1.931 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -3.954 5.009 3.414 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -4.053 4.329 1.801 1.00 0.00 H new ATOM 386 N LEU A 31 -1.544 5.457 2.377 1.00 0.00 N ATOM 387 CA LEU A 31 -0.246 6.114 2.046 1.00 0.00 C ATOM 388 C LEU A 31 -0.046 6.141 0.529 1.00 0.00 C ATOM 389 O LEU A 31 0.411 7.119 -0.027 1.00 0.00 O ATOM 390 CB LEU A 31 0.905 5.332 2.688 1.00 0.00 C ATOM 391 CG LEU A 31 1.619 6.212 3.717 1.00 0.00 C ATOM 392 CD1 LEU A 31 2.444 7.277 2.995 1.00 0.00 C ATOM 393 CD2 LEU A 31 0.583 6.891 4.615 1.00 0.00 C ATOM 0 H LEU A 31 -1.468 4.599 2.924 1.00 0.00 H new ATOM 0 HA LEU A 31 -0.259 7.134 2.429 1.00 0.00 H new ATOM 0 HB2 LEU A 31 0.522 4.432 3.169 1.00 0.00 H new ATOM 0 HB3 LEU A 31 1.609 5.008 1.921 1.00 0.00 H new ATOM 0 HG LEU A 31 2.279 5.594 4.326 1.00 0.00 H new ATOM 0 HD11 LEU A 31 2.952 7.903 3.729 1.00 0.00 H new ATOM 0 HD12 LEU A 31 3.183 6.794 2.356 1.00 0.00 H new ATOM 0 HD13 LEU A 31 1.786 7.895 2.384 1.00 0.00 H new ATOM 0 HD21 LEU A 31 1.091 7.518 5.348 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -0.078 7.508 4.006 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -0.004 6.132 5.132 1.00 0.00 H new ATOM 405 N CYS A 32 -0.371 5.072 -0.146 1.00 0.00 N ATOM 406 CA CYS A 32 -0.178 5.043 -1.623 1.00 0.00 C ATOM 407 C CYS A 32 -1.532 4.983 -2.332 1.00 0.00 C ATOM 408 O CYS A 32 -1.845 4.028 -3.015 1.00 0.00 O ATOM 409 CB CYS A 32 0.654 3.816 -1.997 1.00 0.00 C ATOM 410 SG CYS A 32 2.223 3.864 -1.097 1.00 0.00 S ATOM 0 H CYS A 32 -0.760 4.221 0.260 1.00 0.00 H new ATOM 0 HA CYS A 32 0.341 5.949 -1.935 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.109 2.904 -1.753 1.00 0.00 H new ATOM 0 HB3 CYS A 32 0.838 3.800 -3.071 1.00 0.00 H new ATOM 415 N CYS A 33 -2.335 6.001 -2.182 1.00 0.00 N ATOM 416 CA CYS A 33 -3.664 6.007 -2.856 1.00 0.00 C ATOM 417 C CYS A 33 -3.852 7.332 -3.598 1.00 0.00 C ATOM 418 O CYS A 33 -4.282 8.318 -3.031 1.00 0.00 O ATOM 419 CB CYS A 33 -4.767 5.841 -1.810 1.00 0.00 C ATOM 420 SG CYS A 33 -4.559 4.245 -0.989 1.00 0.00 S ATOM 0 H CYS A 33 -2.128 6.828 -1.622 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.716 5.183 -3.568 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -4.719 6.649 -1.080 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -5.747 5.896 -2.284 1.00 0.00 H new ATOM 425 N GLU A 34 -3.543 7.359 -4.865 1.00 0.00 N ATOM 426 CA GLU A 34 -3.711 8.610 -5.650 1.00 0.00 C ATOM 427 C GLU A 34 -5.047 8.542 -6.384 1.00 0.00 C ATOM 428 O GLU A 34 -5.328 7.594 -7.089 1.00 0.00 O ATOM 429 CB GLU A 34 -2.572 8.740 -6.664 1.00 0.00 C ATOM 430 CG GLU A 34 -1.235 8.806 -5.924 1.00 0.00 C ATOM 431 CD GLU A 34 -0.742 10.254 -5.885 1.00 0.00 C ATOM 432 OE1 GLU A 34 -1.276 11.061 -6.628 1.00 0.00 O ATOM 433 OE2 GLU A 34 0.160 10.530 -5.112 1.00 0.00 O ATOM 0 H GLU A 34 -3.180 6.564 -5.391 1.00 0.00 H new ATOM 0 HA GLU A 34 -3.691 9.474 -4.986 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -2.580 7.890 -7.347 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -2.710 9.636 -7.269 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -1.350 8.423 -4.910 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -0.500 8.174 -6.423 1.00 0.00 H new ATOM 440 N GLN A 35 -5.879 9.524 -6.212 1.00 0.00 N ATOM 441 CA GLN A 35 -7.199 9.490 -6.889 1.00 0.00 C ATOM 442 C GLN A 35 -8.007 8.324 -6.318 1.00 0.00 C ATOM 443 O GLN A 35 -8.821 7.724 -6.991 1.00 0.00 O ATOM 444 CB GLN A 35 -7.001 9.295 -8.395 1.00 0.00 C ATOM 445 CG GLN A 35 -8.149 9.963 -9.154 1.00 0.00 C ATOM 446 CD GLN A 35 -8.015 9.662 -10.649 1.00 0.00 C ATOM 447 OE1 GLN A 35 -8.988 9.687 -11.375 1.00 0.00 O ATOM 448 NE2 GLN A 35 -6.841 9.377 -11.142 1.00 0.00 N ATOM 0 H GLN A 35 -5.704 10.346 -5.634 1.00 0.00 H new ATOM 0 HA GLN A 35 -7.729 10.428 -6.723 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -6.048 9.724 -8.705 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -6.964 8.232 -8.633 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -9.106 9.597 -8.783 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -8.132 11.040 -8.986 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -6.023 9.356 -10.533 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -6.741 9.175 -12.137 1.00 0.00 H new ATOM 457 N CYS A 36 -7.774 7.996 -5.075 1.00 0.00 N ATOM 458 CA CYS A 36 -8.509 6.868 -4.440 1.00 0.00 C ATOM 459 C CYS A 36 -8.150 5.561 -5.149 1.00 0.00 C ATOM 460 O CYS A 36 -8.885 4.595 -5.100 1.00 0.00 O ATOM 461 CB CYS A 36 -10.013 7.097 -4.554 1.00 0.00 C ATOM 462 SG CYS A 36 -10.613 7.963 -3.086 1.00 0.00 S ATOM 0 H CYS A 36 -7.101 8.466 -4.470 1.00 0.00 H new ATOM 0 HA CYS A 36 -8.228 6.810 -3.388 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -10.235 7.680 -5.448 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -10.528 6.143 -4.661 1.00 0.00 H new ATOM 467 N LYS A 37 -7.026 5.523 -5.808 1.00 0.00 N ATOM 468 CA LYS A 37 -6.626 4.278 -6.519 1.00 0.00 C ATOM 469 C LYS A 37 -5.290 3.790 -5.969 1.00 0.00 C ATOM 470 O LYS A 37 -4.539 4.540 -5.380 1.00 0.00 O ATOM 471 CB LYS A 37 -6.483 4.571 -8.015 1.00 0.00 C ATOM 472 CG LYS A 37 -7.640 3.923 -8.779 1.00 0.00 C ATOM 473 CD LYS A 37 -7.386 4.045 -10.283 1.00 0.00 C ATOM 474 CE LYS A 37 -8.655 3.668 -11.049 1.00 0.00 C ATOM 475 NZ LYS A 37 -8.444 3.903 -12.504 1.00 0.00 N ATOM 0 H LYS A 37 -6.368 6.299 -5.885 1.00 0.00 H new ATOM 0 HA LYS A 37 -7.386 3.511 -6.369 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -6.479 5.647 -8.186 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -5.531 4.186 -8.382 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -7.733 2.874 -8.499 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -8.580 4.408 -8.517 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -7.089 5.064 -10.531 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -6.564 3.393 -10.577 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -8.903 2.622 -10.871 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -9.498 4.260 -10.692 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -9.306 3.647 -13.026 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -8.227 4.907 -12.666 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -7.651 3.319 -12.839 1.00 0.00 H new ATOM 489 N PHE A 38 -4.980 2.539 -6.162 1.00 0.00 N ATOM 490 CA PHE A 38 -3.685 2.017 -5.652 1.00 0.00 C ATOM 491 C PHE A 38 -2.551 2.660 -6.448 1.00 0.00 C ATOM 492 O PHE A 38 -2.580 2.704 -7.661 1.00 0.00 O ATOM 493 CB PHE A 38 -3.623 0.498 -5.837 1.00 0.00 C ATOM 494 CG PHE A 38 -4.482 -0.199 -4.805 1.00 0.00 C ATOM 495 CD1 PHE A 38 -4.563 0.292 -3.495 1.00 0.00 C ATOM 496 CD2 PHE A 38 -5.194 -1.351 -5.162 1.00 0.00 C ATOM 497 CE1 PHE A 38 -5.357 -0.367 -2.549 1.00 0.00 C ATOM 498 CE2 PHE A 38 -5.988 -2.008 -4.216 1.00 0.00 C ATOM 499 CZ PHE A 38 -6.070 -1.516 -2.909 1.00 0.00 C ATOM 0 H PHE A 38 -5.565 1.859 -6.648 1.00 0.00 H new ATOM 0 HA PHE A 38 -3.590 2.253 -4.592 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -3.962 0.234 -6.839 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -2.591 0.157 -5.750 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -4.013 1.178 -3.215 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -5.130 -1.733 -6.170 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -5.419 0.012 -1.540 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -6.538 -2.895 -4.495 1.00 0.00 H new ATOM 0 HZ PHE A 38 -6.683 -2.023 -2.178 1.00 0.00 H new ATOM 509 N SER A 39 -1.552 3.158 -5.779 1.00 0.00 N ATOM 510 CA SER A 39 -0.421 3.793 -6.508 1.00 0.00 C ATOM 511 C SER A 39 0.354 2.708 -7.255 1.00 0.00 C ATOM 512 O SER A 39 -0.219 1.754 -7.742 1.00 0.00 O ATOM 513 CB SER A 39 0.503 4.493 -5.510 1.00 0.00 C ATOM 514 OG SER A 39 -0.281 5.209 -4.566 1.00 0.00 O ATOM 0 H SER A 39 -1.469 3.153 -4.762 1.00 0.00 H new ATOM 0 HA SER A 39 -0.801 4.529 -7.216 1.00 0.00 H new ATOM 0 HB2 SER A 39 1.128 3.760 -5.000 1.00 0.00 H new ATOM 0 HB3 SER A 39 1.174 5.174 -6.034 1.00 0.00 H new ATOM 0 HG SER A 39 0.092 6.107 -4.445 1.00 0.00 H new ATOM 520 N ARG A 40 1.648 2.836 -7.355 1.00 0.00 N ATOM 521 CA ARG A 40 2.433 1.799 -8.077 1.00 0.00 C ATOM 522 C ARG A 40 3.429 1.144 -7.118 1.00 0.00 C ATOM 523 O ARG A 40 3.648 1.612 -6.018 1.00 0.00 O ATOM 524 CB ARG A 40 3.192 2.446 -9.236 1.00 0.00 C ATOM 525 CG ARG A 40 2.716 1.840 -10.558 1.00 0.00 C ATOM 526 CD ARG A 40 3.719 2.168 -11.666 1.00 0.00 C ATOM 527 NE ARG A 40 3.314 1.479 -12.923 1.00 0.00 N ATOM 528 CZ ARG A 40 2.437 2.030 -13.716 1.00 0.00 C ATOM 529 NH1 ARG A 40 2.824 2.886 -14.623 1.00 0.00 N ATOM 530 NH2 ARG A 40 1.173 1.727 -13.605 1.00 0.00 N ATOM 0 H ARG A 40 2.192 3.609 -6.971 1.00 0.00 H new ATOM 0 HA ARG A 40 1.754 1.040 -8.465 1.00 0.00 H new ATOM 0 HB2 ARG A 40 3.027 3.523 -9.237 1.00 0.00 H new ATOM 0 HB3 ARG A 40 4.264 2.288 -9.116 1.00 0.00 H new ATOM 0 HG2 ARG A 40 2.611 0.760 -10.457 1.00 0.00 H new ATOM 0 HG3 ARG A 40 1.733 2.233 -10.816 1.00 0.00 H new ATOM 0 HD2 ARG A 40 3.760 3.245 -11.826 1.00 0.00 H new ATOM 0 HD3 ARG A 40 4.719 1.851 -11.371 1.00 0.00 H new ATOM 0 HE ARG A 40 3.723 0.576 -13.164 1.00 0.00 H new ATOM 0 HH11 ARG A 40 3.812 3.124 -14.711 1.00 0.00 H new ATOM 0 HH12 ARG A 40 2.138 3.317 -15.243 1.00 0.00 H new ATOM 0 HH21 ARG A 40 0.869 1.058 -12.897 1.00 0.00 H new ATOM 0 HH22 ARG A 40 0.489 2.159 -14.226 1.00 0.00 H new ATOM 544 N ALA A 41 4.033 0.063 -7.529 1.00 0.00 N ATOM 545 CA ALA A 41 5.016 -0.625 -6.650 1.00 0.00 C ATOM 546 C ALA A 41 6.273 0.239 -6.534 1.00 0.00 C ATOM 547 O ALA A 41 6.513 1.111 -7.345 1.00 0.00 O ATOM 548 CB ALA A 41 5.375 -1.983 -7.255 1.00 0.00 C ATOM 0 H ALA A 41 3.886 -0.374 -8.439 1.00 0.00 H new ATOM 0 HA ALA A 41 4.586 -0.777 -5.660 1.00 0.00 H new ATOM 0 HB1 ALA A 41 6.095 -2.489 -6.612 1.00 0.00 H new ATOM 0 HB2 ALA A 41 4.475 -2.592 -7.341 1.00 0.00 H new ATOM 0 HB3 ALA A 41 5.811 -1.837 -8.244 1.00 0.00 H new ATOM 554 N GLY A 42 7.067 0.020 -5.524 1.00 0.00 N ATOM 555 CA GLY A 42 8.293 0.848 -5.353 1.00 0.00 C ATOM 556 C GLY A 42 7.878 2.260 -4.958 1.00 0.00 C ATOM 557 O GLY A 42 8.689 3.164 -4.897 1.00 0.00 O ATOM 0 H GLY A 42 6.921 -0.695 -4.811 1.00 0.00 H new ATOM 0 HA2 GLY A 42 8.937 0.415 -4.588 1.00 0.00 H new ATOM 0 HA3 GLY A 42 8.868 0.868 -6.279 1.00 0.00 H new ATOM 561 N LYS A 43 6.622 2.456 -4.665 1.00 0.00 N ATOM 562 CA LYS A 43 6.170 3.806 -4.251 1.00 0.00 C ATOM 563 C LYS A 43 6.701 4.024 -2.847 1.00 0.00 C ATOM 564 O LYS A 43 6.266 3.388 -1.911 1.00 0.00 O ATOM 565 CB LYS A 43 4.638 3.869 -4.264 1.00 0.00 C ATOM 566 CG LYS A 43 4.147 5.004 -3.356 1.00 0.00 C ATOM 567 CD LYS A 43 4.448 6.350 -4.017 1.00 0.00 C ATOM 568 CE LYS A 43 3.686 7.460 -3.291 1.00 0.00 C ATOM 569 NZ LYS A 43 2.231 7.143 -3.289 1.00 0.00 N ATOM 0 H LYS A 43 5.895 1.741 -4.695 1.00 0.00 H new ATOM 0 HA LYS A 43 6.536 4.577 -4.929 1.00 0.00 H new ATOM 0 HB2 LYS A 43 4.282 4.028 -5.282 1.00 0.00 H new ATOM 0 HB3 LYS A 43 4.225 2.919 -3.926 1.00 0.00 H new ATOM 0 HG2 LYS A 43 3.076 4.905 -3.178 1.00 0.00 H new ATOM 0 HG3 LYS A 43 4.638 4.946 -2.385 1.00 0.00 H new ATOM 0 HD2 LYS A 43 5.519 6.550 -3.986 1.00 0.00 H new ATOM 0 HD3 LYS A 43 4.159 6.323 -5.068 1.00 0.00 H new ATOM 0 HE2 LYS A 43 4.050 7.556 -2.268 1.00 0.00 H new ATOM 0 HE3 LYS A 43 3.860 8.417 -3.783 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 1.686 8.013 -3.456 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 2.024 6.455 -4.041 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 1.965 6.739 -2.368 1.00 0.00 H new ATOM 583 N ILE A 44 7.655 4.886 -2.689 1.00 0.00 N ATOM 584 CA ILE A 44 8.225 5.084 -1.339 1.00 0.00 C ATOM 585 C ILE A 44 7.139 5.582 -0.383 1.00 0.00 C ATOM 586 O ILE A 44 6.902 6.766 -0.249 1.00 0.00 O ATOM 587 CB ILE A 44 9.359 6.104 -1.404 1.00 0.00 C ATOM 588 CG1 ILE A 44 9.861 6.401 0.010 1.00 0.00 C ATOM 589 CG2 ILE A 44 8.847 7.395 -2.041 1.00 0.00 C ATOM 590 CD1 ILE A 44 10.304 5.099 0.677 1.00 0.00 C ATOM 0 H ILE A 44 8.062 5.458 -3.429 1.00 0.00 H new ATOM 0 HA ILE A 44 8.614 4.134 -0.973 1.00 0.00 H new ATOM 0 HB ILE A 44 10.175 5.700 -2.003 1.00 0.00 H new ATOM 0 HG12 ILE A 44 10.693 7.104 -0.028 1.00 0.00 H new ATOM 0 HG13 ILE A 44 9.072 6.872 0.596 1.00 0.00 H new ATOM 0 HG21 ILE A 44 9.656 8.124 -2.088 1.00 0.00 H new ATOM 0 HG22 ILE A 44 8.488 7.186 -3.049 1.00 0.00 H new ATOM 0 HG23 ILE A 44 8.030 7.798 -1.442 1.00 0.00 H new ATOM 0 HD11 ILE A 44 10.662 5.310 1.685 1.00 0.00 H new ATOM 0 HD12 ILE A 44 9.460 4.411 0.728 1.00 0.00 H new ATOM 0 HD13 ILE A 44 11.106 4.646 0.094 1.00 0.00 H new ATOM 602 N CYS A 45 6.486 4.674 0.291 1.00 0.00 N ATOM 603 CA CYS A 45 5.419 5.066 1.257 1.00 0.00 C ATOM 604 C CYS A 45 6.082 5.595 2.523 1.00 0.00 C ATOM 605 O CYS A 45 5.512 6.367 3.267 1.00 0.00 O ATOM 606 CB CYS A 45 4.579 3.840 1.613 1.00 0.00 C ATOM 607 SG CYS A 45 5.672 2.454 2.022 1.00 0.00 S ATOM 0 H CYS A 45 6.647 3.670 0.213 1.00 0.00 H new ATOM 0 HA CYS A 45 4.780 5.830 0.814 1.00 0.00 H new ATOM 0 HB2 CYS A 45 3.928 4.065 2.458 1.00 0.00 H new ATOM 0 HB3 CYS A 45 3.934 3.573 0.776 1.00 0.00 H new ATOM 612 N ARG A 46 7.291 5.178 2.764 1.00 0.00 N ATOM 613 CA ARG A 46 8.017 5.646 3.980 1.00 0.00 C ATOM 614 C ARG A 46 9.522 5.663 3.703 1.00 0.00 C ATOM 615 O ARG A 46 10.082 4.707 3.204 1.00 0.00 O ATOM 616 CB ARG A 46 7.724 4.698 5.146 1.00 0.00 C ATOM 617 CG ARG A 46 6.749 5.369 6.116 1.00 0.00 C ATOM 618 CD ARG A 46 5.966 4.299 6.878 1.00 0.00 C ATOM 619 NE ARG A 46 6.460 4.227 8.283 1.00 0.00 N ATOM 620 CZ ARG A 46 5.963 5.023 9.189 1.00 0.00 C ATOM 621 NH1 ARG A 46 4.676 5.043 9.404 1.00 0.00 N ATOM 622 NH2 ARG A 46 6.752 5.797 9.883 1.00 0.00 N ATOM 0 H ARG A 46 7.811 4.531 2.171 1.00 0.00 H new ATOM 0 HA ARG A 46 7.684 6.652 4.236 1.00 0.00 H new ATOM 0 HB2 ARG A 46 7.299 3.766 4.773 1.00 0.00 H new ATOM 0 HB3 ARG A 46 8.649 4.442 5.662 1.00 0.00 H new ATOM 0 HG2 ARG A 46 7.294 6.002 6.816 1.00 0.00 H new ATOM 0 HG3 ARG A 46 6.063 6.016 5.569 1.00 0.00 H new ATOM 0 HD2 ARG A 46 4.902 4.535 6.867 1.00 0.00 H new ATOM 0 HD3 ARG A 46 6.083 3.331 6.390 1.00 0.00 H new ATOM 0 HE ARG A 46 7.186 3.556 8.535 1.00 0.00 H new ATOM 0 HH11 ARG A 46 4.059 4.436 8.864 1.00 0.00 H new ATOM 0 HH12 ARG A 46 4.287 5.665 10.112 1.00 0.00 H new ATOM 0 HH21 ARG A 46 7.758 5.780 9.717 1.00 0.00 H new ATOM 0 HH22 ARG A 46 6.362 6.419 10.591 1.00 0.00 H new ATOM 636 N ILE A 47 10.182 6.743 4.022 1.00 0.00 N ATOM 637 CA ILE A 47 11.650 6.821 3.775 1.00 0.00 C ATOM 638 C ILE A 47 12.406 6.641 5.094 1.00 0.00 C ATOM 639 O ILE A 47 13.082 7.536 5.560 1.00 0.00 O ATOM 640 CB ILE A 47 11.993 8.186 3.176 1.00 0.00 C ATOM 641 CG1 ILE A 47 13.464 8.198 2.755 1.00 0.00 C ATOM 642 CG2 ILE A 47 11.754 9.278 4.219 1.00 0.00 C ATOM 643 CD1 ILE A 47 13.574 7.823 1.276 1.00 0.00 C ATOM 0 H ILE A 47 9.768 7.575 4.443 1.00 0.00 H new ATOM 0 HA ILE A 47 11.941 6.032 3.081 1.00 0.00 H new ATOM 0 HB ILE A 47 11.361 8.371 2.307 1.00 0.00 H new ATOM 0 HG12 ILE A 47 13.894 9.185 2.924 1.00 0.00 H new ATOM 0 HG13 ILE A 47 14.033 7.495 3.363 1.00 0.00 H new ATOM 0 HG21 ILE A 47 11.999 10.250 3.791 1.00 0.00 H new ATOM 0 HG22 ILE A 47 10.707 9.268 4.522 1.00 0.00 H new ATOM 0 HG23 ILE A 47 12.385 9.095 5.088 1.00 0.00 H new ATOM 0 HD11 ILE A 47 14.622 7.831 0.975 1.00 0.00 H new ATOM 0 HD12 ILE A 47 13.160 6.827 1.122 1.00 0.00 H new ATOM 0 HD13 ILE A 47 13.019 8.544 0.676 1.00 0.00 H new ATOM 655 N ALA A 48 12.301 5.490 5.698 1.00 0.00 N ATOM 656 CA ALA A 48 13.018 5.260 6.984 1.00 0.00 C ATOM 657 C ALA A 48 14.528 5.325 6.744 1.00 0.00 C ATOM 658 O ALA A 48 15.028 4.842 5.747 1.00 0.00 O ATOM 659 CB ALA A 48 12.649 3.881 7.533 1.00 0.00 C ATOM 0 H ALA A 48 11.752 4.701 5.358 1.00 0.00 H new ATOM 0 HA ALA A 48 12.730 6.027 7.703 1.00 0.00 H new ATOM 0 HB1 ALA A 48 13.173 3.712 8.474 1.00 0.00 H new ATOM 0 HB2 ALA A 48 11.573 3.833 7.703 1.00 0.00 H new ATOM 0 HB3 ALA A 48 12.937 3.114 6.814 1.00 0.00 H new ATOM 665 N ARG A 49 15.258 5.916 7.648 1.00 0.00 N ATOM 666 CA ARG A 49 16.734 6.009 7.473 1.00 0.00 C ATOM 667 C ARG A 49 17.430 5.293 8.631 1.00 0.00 C ATOM 668 O ARG A 49 16.794 4.694 9.476 1.00 0.00 O ATOM 669 CB ARG A 49 17.155 7.480 7.453 1.00 0.00 C ATOM 670 CG ARG A 49 17.149 7.993 6.012 1.00 0.00 C ATOM 671 CD ARG A 49 16.196 9.185 5.898 1.00 0.00 C ATOM 672 NE ARG A 49 16.909 10.331 5.267 1.00 0.00 N ATOM 673 CZ ARG A 49 17.559 11.184 6.011 1.00 0.00 C ATOM 674 NH1 ARG A 49 17.038 11.600 7.133 1.00 0.00 N ATOM 675 NH2 ARG A 49 18.728 11.622 5.632 1.00 0.00 N ATOM 0 H ARG A 49 14.895 6.339 8.502 1.00 0.00 H new ATOM 0 HA ARG A 49 17.019 5.539 6.532 1.00 0.00 H new ATOM 0 HB2 ARG A 49 16.474 8.072 8.064 1.00 0.00 H new ATOM 0 HB3 ARG A 49 18.149 7.591 7.885 1.00 0.00 H new ATOM 0 HG2 ARG A 49 18.155 8.289 5.716 1.00 0.00 H new ATOM 0 HG3 ARG A 49 16.838 7.199 5.333 1.00 0.00 H new ATOM 0 HD2 ARG A 49 15.325 8.912 5.302 1.00 0.00 H new ATOM 0 HD3 ARG A 49 15.831 9.469 6.885 1.00 0.00 H new ATOM 0 HE ARG A 49 16.889 10.449 4.254 1.00 0.00 H new ATOM 0 HH11 ARG A 49 16.123 11.259 7.428 1.00 0.00 H new ATOM 0 HH12 ARG A 49 17.546 12.267 7.715 1.00 0.00 H new ATOM 0 HH21 ARG A 49 19.134 11.298 4.754 1.00 0.00 H new ATOM 0 HH22 ARG A 49 19.236 12.289 6.213 1.00 0.00 H new ATOM 689 N GLY A 50 18.734 5.347 8.678 1.00 0.00 N ATOM 690 CA GLY A 50 19.468 4.667 9.783 1.00 0.00 C ATOM 691 C GLY A 50 19.918 3.280 9.320 1.00 0.00 C ATOM 692 O GLY A 50 20.242 3.076 8.167 1.00 0.00 O ATOM 0 H GLY A 50 19.322 5.832 8.000 1.00 0.00 H new ATOM 0 HA2 GLY A 50 20.332 5.261 10.079 1.00 0.00 H new ATOM 0 HA3 GLY A 50 18.826 4.579 10.660 1.00 0.00 H new ATOM 696 N ASP A 51 19.937 2.326 10.209 1.00 0.00 N ATOM 697 CA ASP A 51 20.366 0.953 9.818 1.00 0.00 C ATOM 698 C ASP A 51 19.209 0.237 9.118 1.00 0.00 C ATOM 699 O ASP A 51 19.374 -0.829 8.559 1.00 0.00 O ATOM 700 CB ASP A 51 20.764 0.168 11.070 1.00 0.00 C ATOM 701 CG ASP A 51 19.735 0.415 12.175 1.00 0.00 C ATOM 702 OD1 ASP A 51 18.666 -0.168 12.104 1.00 0.00 O ATOM 703 OD2 ASP A 51 20.034 1.184 13.075 1.00 0.00 O ATOM 0 H ASP A 51 19.674 2.437 11.188 1.00 0.00 H new ATOM 0 HA ASP A 51 21.218 1.018 9.141 1.00 0.00 H new ATOM 0 HB2 ASP A 51 20.821 -0.896 10.842 1.00 0.00 H new ATOM 0 HB3 ASP A 51 21.755 0.475 11.405 1.00 0.00 H new ATOM 708 N MET A 52 18.039 0.814 9.143 1.00 0.00 N ATOM 709 CA MET A 52 16.874 0.165 8.478 1.00 0.00 C ATOM 710 C MET A 52 16.700 0.748 7.073 1.00 0.00 C ATOM 711 O MET A 52 17.018 1.896 6.836 1.00 0.00 O ATOM 712 CB MET A 52 15.611 0.425 9.301 1.00 0.00 C ATOM 713 CG MET A 52 15.384 -0.738 10.267 1.00 0.00 C ATOM 714 SD MET A 52 13.611 -0.920 10.585 1.00 0.00 S ATOM 715 CE MET A 52 13.530 0.158 12.036 1.00 0.00 C ATOM 0 H MET A 52 17.839 1.706 9.595 1.00 0.00 H new ATOM 0 HA MET A 52 17.046 -0.909 8.405 1.00 0.00 H new ATOM 0 HB2 MET A 52 15.711 1.358 9.855 1.00 0.00 H new ATOM 0 HB3 MET A 52 14.751 0.537 8.641 1.00 0.00 H new ATOM 0 HG2 MET A 52 15.785 -1.659 9.845 1.00 0.00 H new ATOM 0 HG3 MET A 52 15.915 -0.558 11.201 1.00 0.00 H new ATOM 0 HE1 MET A 52 12.505 0.194 12.406 1.00 0.00 H new ATOM 0 HE2 MET A 52 14.184 -0.232 12.816 1.00 0.00 H new ATOM 0 HE3 MET A 52 13.852 1.163 11.761 1.00 0.00 H new ATOM 725 N PRO A 53 16.197 -0.067 6.180 1.00 0.00 N ATOM 726 CA PRO A 53 15.964 0.332 4.781 1.00 0.00 C ATOM 727 C PRO A 53 14.696 1.184 4.674 1.00 0.00 C ATOM 728 O PRO A 53 14.103 1.559 5.667 1.00 0.00 O ATOM 729 CB PRO A 53 15.793 -1.003 4.051 1.00 0.00 C ATOM 730 CG PRO A 53 15.375 -2.037 5.123 1.00 0.00 C ATOM 731 CD PRO A 53 15.815 -1.462 6.483 1.00 0.00 C ATOM 0 HA PRO A 53 16.770 0.937 4.365 1.00 0.00 H new ATOM 0 HB2 PRO A 53 15.036 -0.925 3.271 1.00 0.00 H new ATOM 0 HB3 PRO A 53 16.722 -1.302 3.565 1.00 0.00 H new ATOM 0 HG2 PRO A 53 14.298 -2.203 5.102 1.00 0.00 H new ATOM 0 HG3 PRO A 53 15.849 -3.001 4.938 1.00 0.00 H new ATOM 0 HD2 PRO A 53 15.007 -1.504 7.213 1.00 0.00 H new ATOM 0 HD3 PRO A 53 16.652 -2.022 6.901 1.00 0.00 H new ATOM 739 N ASP A 54 14.277 1.493 3.478 1.00 0.00 N ATOM 740 CA ASP A 54 13.049 2.323 3.308 1.00 0.00 C ATOM 741 C ASP A 54 11.842 1.409 3.084 1.00 0.00 C ATOM 742 O ASP A 54 11.929 0.205 3.222 1.00 0.00 O ATOM 743 CB ASP A 54 13.225 3.246 2.100 1.00 0.00 C ATOM 744 CG ASP A 54 14.676 3.732 2.037 1.00 0.00 C ATOM 745 OD1 ASP A 54 15.335 3.698 3.063 1.00 0.00 O ATOM 746 OD2 ASP A 54 15.101 4.127 0.965 1.00 0.00 O ATOM 0 H ASP A 54 14.731 1.207 2.611 1.00 0.00 H new ATOM 0 HA ASP A 54 12.886 2.923 4.203 1.00 0.00 H new ATOM 0 HB2 ASP A 54 12.968 2.716 1.183 1.00 0.00 H new ATOM 0 HB3 ASP A 54 12.548 4.097 2.177 1.00 0.00 H new ATOM 751 N ASP A 55 10.715 1.969 2.737 1.00 0.00 N ATOM 752 CA ASP A 55 9.506 1.128 2.503 1.00 0.00 C ATOM 753 C ASP A 55 8.781 1.629 1.254 1.00 0.00 C ATOM 754 O ASP A 55 8.475 2.798 1.132 1.00 0.00 O ATOM 755 CB ASP A 55 8.572 1.224 3.712 1.00 0.00 C ATOM 756 CG ASP A 55 9.326 0.803 4.974 1.00 0.00 C ATOM 757 OD1 ASP A 55 9.958 -0.240 4.944 1.00 0.00 O ATOM 758 OD2 ASP A 55 9.259 1.532 5.951 1.00 0.00 O ATOM 0 H ASP A 55 10.579 2.971 2.606 1.00 0.00 H new ATOM 0 HA ASP A 55 9.804 0.089 2.362 1.00 0.00 H new ATOM 0 HB2 ASP A 55 8.203 2.244 3.819 1.00 0.00 H new ATOM 0 HB3 ASP A 55 7.702 0.584 3.565 1.00 0.00 H new ATOM 763 N ARG A 56 8.513 0.761 0.317 1.00 0.00 N ATOM 764 CA ARG A 56 7.823 1.200 -0.919 1.00 0.00 C ATOM 765 C ARG A 56 6.572 0.351 -1.147 1.00 0.00 C ATOM 766 O ARG A 56 6.604 -0.859 -1.038 1.00 0.00 O ATOM 767 CB ARG A 56 8.767 1.022 -2.105 1.00 0.00 C ATOM 768 CG ARG A 56 9.808 2.141 -2.109 1.00 0.00 C ATOM 769 CD ARG A 56 10.958 1.760 -3.043 1.00 0.00 C ATOM 770 NE ARG A 56 12.253 2.175 -2.435 1.00 0.00 N ATOM 771 CZ ARG A 56 13.219 2.617 -3.193 1.00 0.00 C ATOM 772 NH1 ARG A 56 13.673 1.877 -4.167 1.00 0.00 N ATOM 773 NH2 ARG A 56 13.728 3.800 -2.980 1.00 0.00 N ATOM 0 H ARG A 56 8.744 -0.232 0.358 1.00 0.00 H new ATOM 0 HA ARG A 56 7.536 2.247 -0.819 1.00 0.00 H new ATOM 0 HB2 ARG A 56 9.262 0.053 -2.046 1.00 0.00 H new ATOM 0 HB3 ARG A 56 8.202 1.035 -3.037 1.00 0.00 H new ATOM 0 HG2 ARG A 56 9.353 3.075 -2.437 1.00 0.00 H new ATOM 0 HG3 ARG A 56 10.184 2.307 -1.099 1.00 0.00 H new ATOM 0 HD2 ARG A 56 10.956 0.684 -3.220 1.00 0.00 H new ATOM 0 HD3 ARG A 56 10.828 2.242 -4.012 1.00 0.00 H new ATOM 0 HE ARG A 56 12.385 2.114 -1.425 1.00 0.00 H new ATOM 0 HH11 ARG A 56 13.273 0.954 -4.335 1.00 0.00 H new ATOM 0 HH12 ARG A 56 14.428 2.222 -4.760 1.00 0.00 H new ATOM 0 HH21 ARG A 56 13.371 4.380 -2.221 1.00 0.00 H new ATOM 0 HH22 ARG A 56 14.483 4.145 -3.573 1.00 0.00 H new ATOM 787 N CYS A 57 5.470 0.969 -1.476 1.00 0.00 N ATOM 788 CA CYS A 57 4.228 0.180 -1.721 1.00 0.00 C ATOM 789 C CYS A 57 4.461 -0.759 -2.904 1.00 0.00 C ATOM 790 O CYS A 57 5.347 -0.548 -3.711 1.00 0.00 O ATOM 791 CB CYS A 57 3.061 1.115 -2.039 1.00 0.00 C ATOM 792 SG CYS A 57 2.529 1.952 -0.525 1.00 0.00 S ATOM 0 H CYS A 57 5.375 1.979 -1.585 1.00 0.00 H new ATOM 0 HA CYS A 57 3.986 -0.395 -0.827 1.00 0.00 H new ATOM 0 HB2 CYS A 57 3.362 1.849 -2.786 1.00 0.00 H new ATOM 0 HB3 CYS A 57 2.233 0.549 -2.464 1.00 0.00 H new ATOM 797 N THR A 58 3.678 -1.799 -3.012 1.00 0.00 N ATOM 798 CA THR A 58 3.863 -2.759 -4.136 1.00 0.00 C ATOM 799 C THR A 58 2.912 -2.414 -5.287 1.00 0.00 C ATOM 800 O THR A 58 2.721 -3.194 -6.198 1.00 0.00 O ATOM 801 CB THR A 58 3.577 -4.178 -3.642 1.00 0.00 C ATOM 802 OG1 THR A 58 2.182 -4.436 -3.725 1.00 0.00 O ATOM 803 CG2 THR A 58 4.037 -4.315 -2.189 1.00 0.00 C ATOM 0 H THR A 58 2.918 -2.024 -2.370 1.00 0.00 H new ATOM 0 HA THR A 58 4.890 -2.695 -4.496 1.00 0.00 H new ATOM 0 HB THR A 58 4.116 -4.894 -4.262 1.00 0.00 H new ATOM 0 HG1 THR A 58 1.761 -4.241 -2.862 1.00 0.00 H new ATOM 0 HG21 THR A 58 3.833 -5.326 -1.837 1.00 0.00 H new ATOM 0 HG22 THR A 58 5.107 -4.117 -2.126 1.00 0.00 H new ATOM 0 HG23 THR A 58 3.499 -3.599 -1.568 1.00 0.00 H new ATOM 811 N GLY A 59 2.317 -1.253 -5.258 1.00 0.00 N ATOM 812 CA GLY A 59 1.386 -0.869 -6.359 1.00 0.00 C ATOM 813 C GLY A 59 -0.021 -1.392 -6.056 1.00 0.00 C ATOM 814 O GLY A 59 -1.000 -0.892 -6.574 1.00 0.00 O ATOM 0 H GLY A 59 2.434 -0.555 -4.523 1.00 0.00 H new ATOM 0 HA2 GLY A 59 1.365 0.215 -6.468 1.00 0.00 H new ATOM 0 HA3 GLY A 59 1.740 -1.278 -7.306 1.00 0.00 H new ATOM 818 N GLN A 60 -0.131 -2.391 -5.224 1.00 0.00 N ATOM 819 CA GLN A 60 -1.475 -2.939 -4.890 1.00 0.00 C ATOM 820 C GLN A 60 -1.759 -2.705 -3.405 1.00 0.00 C ATOM 821 O GLN A 60 -2.852 -2.937 -2.928 1.00 0.00 O ATOM 822 CB GLN A 60 -1.504 -4.441 -5.181 1.00 0.00 C ATOM 823 CG GLN A 60 -0.617 -4.748 -6.389 1.00 0.00 C ATOM 824 CD GLN A 60 -1.339 -5.727 -7.317 1.00 0.00 C ATOM 825 OE1 GLN A 60 -2.239 -5.347 -8.038 1.00 0.00 O ATOM 826 NE2 GLN A 60 -0.979 -6.982 -7.328 1.00 0.00 N ATOM 0 H GLN A 60 0.653 -2.851 -4.761 1.00 0.00 H new ATOM 0 HA GLN A 60 -2.232 -2.439 -5.494 1.00 0.00 H new ATOM 0 HB2 GLN A 60 -1.155 -4.997 -4.311 1.00 0.00 H new ATOM 0 HB3 GLN A 60 -2.527 -4.764 -5.377 1.00 0.00 H new ATOM 0 HG2 GLN A 60 -0.383 -3.828 -6.925 1.00 0.00 H new ATOM 0 HG3 GLN A 60 0.330 -5.175 -6.059 1.00 0.00 H new ATOM 0 HE21 GLN A 60 -0.223 -7.301 -6.722 1.00 0.00 H new ATOM 0 HE22 GLN A 60 -1.454 -7.643 -7.942 1.00 0.00 H new ATOM 835 N SER A 61 -0.780 -2.252 -2.669 1.00 0.00 N ATOM 836 CA SER A 61 -0.994 -2.008 -1.216 1.00 0.00 C ATOM 837 C SER A 61 -1.246 -0.518 -0.978 1.00 0.00 C ATOM 838 O SER A 61 -0.353 0.298 -1.094 1.00 0.00 O ATOM 839 CB SER A 61 0.250 -2.446 -0.443 1.00 0.00 C ATOM 840 OG SER A 61 0.626 -3.752 -0.859 1.00 0.00 O ATOM 0 H SER A 61 0.157 -2.041 -3.012 1.00 0.00 H new ATOM 0 HA SER A 61 -1.857 -2.578 -0.873 1.00 0.00 H new ATOM 0 HB2 SER A 61 1.067 -1.746 -0.620 1.00 0.00 H new ATOM 0 HB3 SER A 61 0.049 -2.437 0.628 1.00 0.00 H new ATOM 0 HG SER A 61 1.424 -4.035 -0.366 1.00 0.00 H new ATOM 846 N ALA A 62 -2.454 -0.158 -0.639 1.00 0.00 N ATOM 847 CA ALA A 62 -2.758 1.279 -0.389 1.00 0.00 C ATOM 848 C ALA A 62 -1.987 1.749 0.842 1.00 0.00 C ATOM 849 O ALA A 62 -1.314 2.760 0.819 1.00 0.00 O ATOM 850 CB ALA A 62 -4.256 1.453 -0.142 1.00 0.00 C ATOM 0 H ALA A 62 -3.242 -0.796 -0.525 1.00 0.00 H new ATOM 0 HA ALA A 62 -2.464 1.868 -1.258 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -4.475 2.505 0.041 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -4.811 1.113 -1.017 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -4.552 0.865 0.727 1.00 0.00 H new ATOM 856 N ASP A 63 -2.076 1.019 1.919 1.00 0.00 N ATOM 857 CA ASP A 63 -1.344 1.421 3.150 1.00 0.00 C ATOM 858 C ASP A 63 0.120 1.005 3.016 1.00 0.00 C ATOM 859 O ASP A 63 0.523 0.436 2.022 1.00 0.00 O ATOM 860 CB ASP A 63 -1.962 0.732 4.366 1.00 0.00 C ATOM 861 CG ASP A 63 -3.472 0.975 4.380 1.00 0.00 C ATOM 862 OD1 ASP A 63 -3.881 1.999 4.901 1.00 0.00 O ATOM 863 OD2 ASP A 63 -4.192 0.133 3.869 1.00 0.00 O ATOM 0 H ASP A 63 -2.624 0.162 1.999 1.00 0.00 H new ATOM 0 HA ASP A 63 -1.411 2.501 3.280 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -1.756 -0.338 4.334 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -1.513 1.116 5.282 1.00 0.00 H new ATOM 868 N CYS A 64 0.922 1.288 4.003 1.00 0.00 N ATOM 869 CA CYS A 64 2.358 0.910 3.914 1.00 0.00 C ATOM 870 C CYS A 64 2.789 0.186 5.186 1.00 0.00 C ATOM 871 O CYS A 64 2.734 0.738 6.267 1.00 0.00 O ATOM 872 CB CYS A 64 3.195 2.170 3.716 1.00 0.00 C ATOM 873 SG CYS A 64 4.952 1.748 3.771 1.00 0.00 S ATOM 0 H CYS A 64 0.647 1.762 4.863 1.00 0.00 H new ATOM 0 HA CYS A 64 2.507 0.239 3.068 1.00 0.00 H new ATOM 0 HB2 CYS A 64 2.952 2.633 2.760 1.00 0.00 H new ATOM 0 HB3 CYS A 64 2.962 2.899 4.492 1.00 0.00 H new ATOM 878 N PRO A 65 3.209 -1.040 5.011 1.00 0.00 N ATOM 879 CA PRO A 65 3.664 -1.886 6.118 1.00 0.00 C ATOM 880 C PRO A 65 5.099 -1.525 6.513 1.00 0.00 C ATOM 881 O PRO A 65 5.612 -0.486 6.148 1.00 0.00 O ATOM 882 CB PRO A 65 3.601 -3.295 5.532 1.00 0.00 C ATOM 883 CG PRO A 65 3.660 -3.148 3.998 1.00 0.00 C ATOM 884 CD PRO A 65 3.268 -1.700 3.686 1.00 0.00 C ATOM 0 HA PRO A 65 3.064 -1.774 7.021 1.00 0.00 H new ATOM 0 HB2 PRO A 65 4.432 -3.901 5.894 1.00 0.00 H new ATOM 0 HB3 PRO A 65 2.683 -3.799 5.836 1.00 0.00 H new ATOM 0 HG2 PRO A 65 4.660 -3.368 3.625 1.00 0.00 H new ATOM 0 HG3 PRO A 65 2.978 -3.848 3.514 1.00 0.00 H new ATOM 0 HD2 PRO A 65 4.001 -1.221 3.036 1.00 0.00 H new ATOM 0 HD3 PRO A 65 2.307 -1.650 3.174 1.00 0.00 H new ATOM 892 N ARG A 66 5.750 -2.378 7.257 1.00 0.00 N ATOM 893 CA ARG A 66 7.151 -2.087 7.674 1.00 0.00 C ATOM 894 C ARG A 66 8.122 -2.760 6.701 1.00 0.00 C ATOM 895 O ARG A 66 7.763 -3.101 5.590 1.00 0.00 O ATOM 896 CB ARG A 66 7.381 -2.629 9.087 1.00 0.00 C ATOM 897 CG ARG A 66 6.265 -2.137 10.010 1.00 0.00 C ATOM 898 CD ARG A 66 6.744 -2.191 11.462 1.00 0.00 C ATOM 899 NE ARG A 66 6.270 -3.454 12.094 1.00 0.00 N ATOM 900 CZ ARG A 66 5.420 -3.409 13.084 1.00 0.00 C ATOM 901 NH1 ARG A 66 5.828 -3.080 14.278 1.00 0.00 N ATOM 902 NH2 ARG A 66 4.164 -3.694 12.878 1.00 0.00 N ATOM 0 H ARG A 66 5.372 -3.263 7.594 1.00 0.00 H new ATOM 0 HA ARG A 66 7.320 -1.010 7.666 1.00 0.00 H new ATOM 0 HB2 ARG A 66 7.401 -3.719 9.071 1.00 0.00 H new ATOM 0 HB3 ARG A 66 8.350 -2.298 9.462 1.00 0.00 H new ATOM 0 HG2 ARG A 66 5.983 -1.118 9.746 1.00 0.00 H new ATOM 0 HG3 ARG A 66 5.376 -2.756 9.886 1.00 0.00 H new ATOM 0 HD2 ARG A 66 7.832 -2.139 11.499 1.00 0.00 H new ATOM 0 HD3 ARG A 66 6.365 -1.331 12.014 1.00 0.00 H new ATOM 0 HE ARG A 66 6.609 -4.354 11.753 1.00 0.00 H new ATOM 0 HH11 ARG A 66 6.811 -2.858 14.438 1.00 0.00 H new ATOM 0 HH12 ARG A 66 5.165 -3.045 15.052 1.00 0.00 H new ATOM 0 HH21 ARG A 66 3.846 -3.952 11.944 1.00 0.00 H new ATOM 0 HH22 ARG A 66 3.500 -3.659 13.651 1.00 0.00 H new