USER MOD reduce.3.24.130724 H: found=0, std=0, add=438, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 436 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 Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 5 ASN : amide:sc= -0.2 X(o=-0.2,f=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ -122:sc= 0.0914 (180deg=0) USER MOD Single : A 16 HIS : no HD1:sc=-0.00318 X(o=-0.0032,f=-0.1) USER MOD Single : A 20 GLN :FLIP amide:sc= 1.14 F(o=-0.27,f=1.1) USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 THR OG1 : rot -66:sc= 0.719 USER MOD Single : A 26 LYS NZ :NH3+ 176:sc=-0.00395 (180deg=-0.0403) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0129) USER MOD Single : A 31 ASN : amide:sc= 0.479 K(o=0.48,f=-0.69) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0.381 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 179:sc= 0.299 (180deg=0.298) USER MOD Single : A 40 GLN : amide:sc= -0.907 X(o=-0.91,f=-0.91) USER MOD Single : A 44 ASN : amide:sc= -0.637 K(o=-0.64,f=-6.5!) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -13.511 -26.836 3.533 1.00 0.00 N ATOM 2 CA ALA A 1 -12.566 -27.263 2.486 1.00 0.00 C ATOM 3 C ALA A 1 -12.431 -26.209 1.387 1.00 0.00 C ATOM 4 O ALA A 1 -11.344 -25.678 1.168 1.00 0.00 O ATOM 5 CB ALA A 1 -12.971 -28.621 1.904 1.00 0.00 C ATOM 0 H1 ALA A 1 -13.578 -27.575 4.262 1.00 0.00 H new ATOM 0 H2 ALA A 1 -13.174 -25.952 3.965 1.00 0.00 H new ATOM 0 H3 ALA A 1 -14.449 -26.679 3.111 1.00 0.00 H new ATOM 0 HA ALA A 1 -11.587 -27.374 2.951 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -12.258 -28.914 1.133 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -12.977 -29.369 2.696 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -13.967 -28.547 1.467 1.00 0.00 H new ATOM 13 N ARG A 2 -13.541 -25.906 0.702 1.00 0.00 N ATOM 14 CA ARG A 2 -13.585 -24.937 -0.383 1.00 0.00 C ATOM 15 C ARG A 2 -13.665 -23.521 0.191 1.00 0.00 C ATOM 16 O ARG A 2 -14.698 -22.861 0.094 1.00 0.00 O ATOM 17 CB ARG A 2 -14.771 -25.245 -1.309 1.00 0.00 C ATOM 18 CG ARG A 2 -14.613 -26.608 -1.992 1.00 0.00 C ATOM 19 CD ARG A 2 -15.770 -26.849 -2.966 1.00 0.00 C ATOM 20 NE ARG A 2 -15.634 -28.140 -3.652 1.00 0.00 N ATOM 21 CZ ARG A 2 -15.945 -29.338 -3.128 1.00 0.00 C ATOM 22 NH1 ARG A 2 -16.421 -29.446 -1.879 1.00 0.00 N ATOM 23 NH2 ARG A 2 -15.778 -30.443 -3.867 1.00 0.00 N ATOM 0 H ARG A 2 -14.445 -26.338 0.895 1.00 0.00 H new ATOM 0 HA ARG A 2 -12.674 -25.005 -0.977 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -15.696 -25.231 -0.733 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -14.855 -24.465 -2.066 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -13.664 -26.647 -2.527 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -14.589 -27.398 -1.242 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -16.715 -26.821 -2.424 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -15.801 -26.046 -3.702 1.00 0.00 H new ATOM 0 HE ARG A 2 -15.273 -28.127 -4.606 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -16.553 -28.610 -1.309 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -16.651 -30.364 -1.499 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -15.418 -30.371 -4.818 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -16.011 -31.357 -3.478 1.00 0.00 H new ATOM 37 N GLN A 3 -12.558 -23.050 0.778 1.00 0.00 N ATOM 38 CA GLN A 3 -12.436 -21.711 1.345 1.00 0.00 C ATOM 39 C GLN A 3 -12.121 -20.678 0.254 1.00 0.00 C ATOM 40 O GLN A 3 -11.207 -19.867 0.395 1.00 0.00 O ATOM 41 CB GLN A 3 -11.409 -21.717 2.491 1.00 0.00 C ATOM 42 CG GLN A 3 -10.017 -22.230 2.089 1.00 0.00 C ATOM 43 CD GLN A 3 -9.022 -22.075 3.235 1.00 0.00 C ATOM 44 OE1 GLN A 3 -8.655 -23.054 3.881 1.00 0.00 O ATOM 45 NE2 GLN A 3 -8.580 -20.842 3.491 1.00 0.00 N ATOM 0 H GLN A 3 -11.707 -23.605 0.872 1.00 0.00 H new ATOM 0 HA GLN A 3 -13.392 -21.410 1.774 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -11.311 -20.704 2.881 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -11.791 -22.336 3.303 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -10.082 -23.279 1.799 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -9.661 -21.680 1.218 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -8.909 -20.056 2.931 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -7.913 -20.686 4.247 1.00 0.00 H new ATOM 54 N GLU A 4 -12.899 -20.701 -0.836 1.00 0.00 N ATOM 55 CA GLU A 4 -12.734 -19.834 -1.996 1.00 0.00 C ATOM 56 C GLU A 4 -13.444 -18.495 -1.765 1.00 0.00 C ATOM 57 O GLU A 4 -14.285 -18.078 -2.559 1.00 0.00 O ATOM 58 CB GLU A 4 -13.192 -20.570 -3.269 1.00 0.00 C ATOM 59 CG GLU A 4 -14.626 -21.120 -3.217 1.00 0.00 C ATOM 60 CD GLU A 4 -14.987 -21.821 -4.523 1.00 0.00 C ATOM 61 OE1 GLU A 4 -15.447 -21.110 -5.443 1.00 0.00 O ATOM 62 OE2 GLU A 4 -14.794 -23.055 -4.581 1.00 0.00 O ATOM 0 H GLU A 4 -13.683 -21.346 -0.932 1.00 0.00 H new ATOM 0 HA GLU A 4 -11.681 -19.594 -2.141 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -13.110 -19.888 -4.115 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -12.508 -21.397 -3.459 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -14.722 -21.819 -2.386 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -15.326 -20.305 -3.031 1.00 0.00 H new ATOM 69 N ASN A 5 -13.088 -17.823 -0.665 1.00 0.00 N ATOM 70 CA ASN A 5 -13.671 -16.562 -0.234 1.00 0.00 C ATOM 71 C ASN A 5 -12.744 -15.419 -0.665 1.00 0.00 C ATOM 72 O ASN A 5 -11.650 -15.304 -0.114 1.00 0.00 O ATOM 73 CB ASN A 5 -13.843 -16.595 1.290 1.00 0.00 C ATOM 74 CG ASN A 5 -14.451 -15.298 1.821 1.00 0.00 C ATOM 75 OD1 ASN A 5 -15.664 -15.204 1.993 1.00 0.00 O ATOM 76 ND2 ASN A 5 -13.612 -14.295 2.084 1.00 0.00 N ATOM 0 H ASN A 5 -12.361 -18.159 -0.034 1.00 0.00 H new ATOM 0 HA ASN A 5 -14.649 -16.405 -0.690 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -14.481 -17.435 1.566 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -12.875 -16.762 1.761 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -13.971 -13.410 2.442 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -12.611 -14.413 1.928 1.00 0.00 H new ATOM 83 N PRO A 6 -13.143 -14.569 -1.627 1.00 0.00 N ATOM 84 CA PRO A 6 -12.319 -13.465 -2.094 1.00 0.00 C ATOM 85 C PRO A 6 -12.333 -12.319 -1.078 1.00 0.00 C ATOM 86 O PRO A 6 -13.162 -12.296 -0.167 1.00 0.00 O ATOM 87 CB PRO A 6 -12.945 -13.044 -3.424 1.00 0.00 C ATOM 88 CG PRO A 6 -14.430 -13.322 -3.196 1.00 0.00 C ATOM 89 CD PRO A 6 -14.413 -14.588 -2.338 1.00 0.00 C ATOM 0 HA PRO A 6 -11.273 -13.746 -2.216 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -12.759 -11.993 -3.645 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -12.548 -13.621 -4.259 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -14.922 -12.494 -2.685 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -14.961 -13.478 -4.135 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -15.251 -14.599 -1.641 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -14.501 -15.481 -2.957 1.00 0.00 H new ATOM 97 N CYS A 7 -11.411 -11.363 -1.236 1.00 0.00 N ATOM 98 CA CYS A 7 -11.309 -10.216 -0.347 1.00 0.00 C ATOM 99 C CYS A 7 -12.554 -9.339 -0.442 1.00 0.00 C ATOM 100 O CYS A 7 -13.117 -9.165 -1.522 1.00 0.00 O ATOM 101 CB CYS A 7 -10.066 -9.396 -0.693 1.00 0.00 C ATOM 102 SG CYS A 7 -8.467 -10.194 -0.386 1.00 0.00 S ATOM 0 H CYS A 7 -10.718 -11.369 -1.985 1.00 0.00 H new ATOM 0 HA CYS A 7 -11.226 -10.583 0.676 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -10.117 -9.126 -1.748 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -10.100 -8.467 -0.124 1.00 0.00 H new ATOM 107 N GLY A 8 -12.968 -8.783 0.701 1.00 0.00 N ATOM 108 CA GLY A 8 -14.114 -7.901 0.805 1.00 0.00 C ATOM 109 C GLY A 8 -13.685 -6.440 0.645 1.00 0.00 C ATOM 110 O GLY A 8 -12.489 -6.148 0.620 1.00 0.00 O ATOM 0 H GLY A 8 -12.500 -8.943 1.593 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -14.847 -8.156 0.040 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -14.600 -8.039 1.771 1.00 0.00 H new ATOM 114 N PRO A 9 -14.649 -5.512 0.542 1.00 0.00 N ATOM 115 CA PRO A 9 -14.391 -4.081 0.476 1.00 0.00 C ATOM 116 C PRO A 9 -13.672 -3.581 1.731 1.00 0.00 C ATOM 117 O PRO A 9 -14.132 -3.827 2.845 1.00 0.00 O ATOM 118 CB PRO A 9 -15.766 -3.413 0.357 1.00 0.00 C ATOM 119 CG PRO A 9 -16.654 -4.523 -0.197 1.00 0.00 C ATOM 120 CD PRO A 9 -16.072 -5.776 0.449 1.00 0.00 C ATOM 0 HA PRO A 9 -13.743 -3.844 -0.368 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -16.124 -3.057 1.323 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -15.737 -2.551 -0.310 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -17.700 -4.377 0.073 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -16.610 -4.571 -1.285 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -16.507 -5.954 1.432 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -16.272 -6.662 -0.153 1.00 0.00 H new ATOM 128 N CYS A 10 -12.561 -2.863 1.546 1.00 0.00 N ATOM 129 CA CYS A 10 -11.893 -2.144 2.623 1.00 0.00 C ATOM 130 C CYS A 10 -12.593 -0.805 2.851 1.00 0.00 C ATOM 131 O CYS A 10 -12.823 -0.415 3.993 1.00 0.00 O ATOM 132 CB CYS A 10 -10.418 -1.920 2.281 1.00 0.00 C ATOM 133 SG CYS A 10 -9.418 -3.425 2.195 1.00 0.00 S ATOM 0 H CYS A 10 -12.102 -2.767 0.640 1.00 0.00 H new ATOM 0 HA CYS A 10 -11.946 -2.738 3.536 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -10.357 -1.405 1.322 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -9.984 -1.255 3.028 1.00 0.00 H new ATOM 138 N SER A 11 -12.920 -0.102 1.757 1.00 0.00 N ATOM 139 CA SER A 11 -13.511 1.225 1.795 1.00 0.00 C ATOM 140 C SER A 11 -14.997 1.143 2.162 1.00 0.00 C ATOM 141 O SER A 11 -15.344 1.359 3.321 1.00 0.00 O ATOM 142 CB SER A 11 -13.250 1.935 0.460 1.00 0.00 C ATOM 143 OG SER A 11 -13.709 3.269 0.496 1.00 0.00 O ATOM 0 H SER A 11 -12.775 -0.453 0.810 1.00 0.00 H new ATOM 0 HA SER A 11 -13.044 1.825 2.576 1.00 0.00 H new ATOM 0 HB2 SER A 11 -12.183 1.920 0.239 1.00 0.00 H new ATOM 0 HB3 SER A 11 -13.750 1.397 -0.345 1.00 0.00 H new ATOM 0 HG SER A 11 -13.530 3.700 -0.366 1.00 0.00 H new ATOM 149 N GLU A 12 -15.868 0.851 1.185 1.00 0.00 N ATOM 150 CA GLU A 12 -17.317 0.852 1.362 1.00 0.00 C ATOM 151 C GLU A 12 -17.961 -0.239 0.503 1.00 0.00 C ATOM 152 O GLU A 12 -18.500 -1.206 1.037 1.00 0.00 O ATOM 153 CB GLU A 12 -17.901 2.229 0.994 1.00 0.00 C ATOM 154 CG GLU A 12 -17.526 3.362 1.961 1.00 0.00 C ATOM 155 CD GLU A 12 -18.025 3.130 3.388 1.00 0.00 C ATOM 156 OE1 GLU A 12 -19.152 2.606 3.527 1.00 0.00 O ATOM 157 OE2 GLU A 12 -17.271 3.489 4.318 1.00 0.00 O ATOM 0 H GLU A 12 -15.576 0.605 0.239 1.00 0.00 H new ATOM 0 HA GLU A 12 -17.536 0.647 2.410 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -17.563 2.497 -0.007 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -18.987 2.149 0.953 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -16.442 3.473 1.976 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -17.937 4.300 1.588 1.00 0.00 H new ATOM 164 N ARG A 13 -17.918 -0.064 -0.824 1.00 0.00 N ATOM 165 CA ARG A 13 -18.612 -0.907 -1.795 1.00 0.00 C ATOM 166 C ARG A 13 -17.614 -1.841 -2.473 1.00 0.00 C ATOM 167 O ARG A 13 -17.891 -3.023 -2.657 1.00 0.00 O ATOM 168 CB ARG A 13 -19.389 -0.039 -2.801 1.00 0.00 C ATOM 169 CG ARG A 13 -18.507 0.848 -3.693 1.00 0.00 C ATOM 170 CD ARG A 13 -19.370 1.756 -4.573 1.00 0.00 C ATOM 171 NE ARG A 13 -18.542 2.545 -5.495 1.00 0.00 N ATOM 172 CZ ARG A 13 -17.871 3.665 -5.180 1.00 0.00 C ATOM 173 NH1 ARG A 13 -17.902 4.164 -3.936 1.00 0.00 N ATOM 174 NH2 ARG A 13 -17.159 4.293 -6.125 1.00 0.00 N ATOM 0 H ARG A 13 -17.385 0.689 -1.259 1.00 0.00 H new ATOM 0 HA ARG A 13 -19.347 -1.529 -1.285 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -19.988 -0.691 -3.437 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -20.084 0.597 -2.252 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -17.847 1.454 -3.073 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -17.870 0.224 -4.320 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -20.076 1.151 -5.141 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -19.957 2.425 -3.944 1.00 0.00 H new ATOM 0 HE ARG A 13 -18.471 2.214 -6.457 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -18.441 3.692 -3.210 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -17.386 5.016 -3.715 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -17.130 3.920 -7.074 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -16.646 5.144 -5.896 1.00 0.00 H new ATOM 188 N ARG A 14 -16.448 -1.287 -2.818 1.00 0.00 N ATOM 189 CA ARG A 14 -15.268 -1.980 -3.289 1.00 0.00 C ATOM 190 C ARG A 14 -14.162 -0.931 -3.326 1.00 0.00 C ATOM 191 O ARG A 14 -14.292 0.079 -4.014 1.00 0.00 O ATOM 192 CB ARG A 14 -15.503 -2.623 -4.664 1.00 0.00 C ATOM 193 CG ARG A 14 -14.239 -3.266 -5.260 1.00 0.00 C ATOM 194 CD ARG A 14 -13.523 -4.255 -4.328 1.00 0.00 C ATOM 195 NE ARG A 14 -14.418 -5.315 -3.846 1.00 0.00 N ATOM 196 CZ ARG A 14 -14.049 -6.313 -3.029 1.00 0.00 C ATOM 197 NH1 ARG A 14 -12.797 -6.391 -2.556 1.00 0.00 N ATOM 198 NH2 ARG A 14 -14.942 -7.249 -2.684 1.00 0.00 N ATOM 0 H ARG A 14 -16.305 -0.278 -2.769 1.00 0.00 H new ATOM 0 HA ARG A 14 -14.999 -2.807 -2.632 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -16.280 -3.382 -4.574 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -15.876 -1.865 -5.353 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -14.511 -3.785 -6.179 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -13.541 -2.476 -5.535 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -12.682 -4.705 -4.856 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -13.112 -3.715 -3.476 1.00 0.00 H new ATOM 0 HE ARG A 14 -15.390 -5.291 -4.155 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -12.109 -5.685 -2.816 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -12.533 -7.156 -1.936 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -15.896 -7.200 -3.042 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -14.668 -8.011 -2.063 1.00 0.00 H new ATOM 212 N LYS A 15 -13.091 -1.166 -2.566 1.00 0.00 N ATOM 213 CA LYS A 15 -11.901 -0.328 -2.541 1.00 0.00 C ATOM 214 C LYS A 15 -11.379 -0.066 -3.960 1.00 0.00 C ATOM 215 O LYS A 15 -11.307 -0.984 -4.776 1.00 0.00 O ATOM 216 CB LYS A 15 -10.855 -0.973 -1.618 1.00 0.00 C ATOM 217 CG LYS A 15 -10.257 -2.282 -2.161 1.00 0.00 C ATOM 218 CD LYS A 15 -8.915 -2.049 -2.868 1.00 0.00 C ATOM 219 CE LYS A 15 -8.542 -3.244 -3.748 1.00 0.00 C ATOM 220 NZ LYS A 15 -7.209 -3.062 -4.345 1.00 0.00 N ATOM 0 H LYS A 15 -13.030 -1.966 -1.936 1.00 0.00 H new ATOM 0 HA LYS A 15 -12.143 0.654 -2.135 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -10.048 -0.261 -1.449 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -11.314 -1.171 -0.649 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -10.117 -2.985 -1.340 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -10.959 -2.740 -2.857 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -8.974 -1.148 -3.479 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -8.134 -1.881 -2.126 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -8.557 -4.157 -3.153 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -9.284 -3.365 -4.537 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -7.284 -3.102 -5.381 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -6.825 -2.138 -4.061 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -6.575 -3.817 -4.014 1.00 0.00 H new ATOM 234 N HIS A 16 -11.039 1.197 -4.250 1.00 0.00 N ATOM 235 CA HIS A 16 -10.580 1.653 -5.558 1.00 0.00 C ATOM 236 C HIS A 16 -9.284 2.447 -5.402 1.00 0.00 C ATOM 237 O HIS A 16 -8.281 2.126 -6.038 1.00 0.00 O ATOM 238 CB HIS A 16 -11.667 2.506 -6.227 1.00 0.00 C ATOM 239 CG HIS A 16 -12.956 1.778 -6.525 1.00 0.00 C ATOM 240 ND1 HIS A 16 -13.010 0.431 -6.857 1.00 0.00 N ATOM 241 CD2 HIS A 16 -14.260 2.211 -6.577 1.00 0.00 C ATOM 242 CE1 HIS A 16 -14.297 0.130 -7.102 1.00 0.00 C ATOM 243 NE2 HIS A 16 -15.112 1.175 -6.948 1.00 0.00 N ATOM 0 H HIS A 16 -11.079 1.946 -3.559 1.00 0.00 H new ATOM 0 HA HIS A 16 -10.383 0.790 -6.194 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -11.888 3.357 -5.582 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -11.270 2.908 -7.159 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -14.580 3.219 -6.359 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -14.635 -0.854 -7.393 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -16.124 1.207 -7.073 1.00 0.00 H new ATOM 251 N LEU A 17 -9.298 3.475 -4.544 1.00 0.00 N ATOM 252 CA LEU A 17 -8.164 4.356 -4.281 1.00 0.00 C ATOM 253 C LEU A 17 -7.191 3.712 -3.281 1.00 0.00 C ATOM 254 O LEU A 17 -6.643 4.393 -2.414 1.00 0.00 O ATOM 255 CB LEU A 17 -8.706 5.695 -3.753 1.00 0.00 C ATOM 256 CG LEU A 17 -9.653 6.400 -4.742 1.00 0.00 C ATOM 257 CD1 LEU A 17 -10.402 7.519 -4.013 1.00 0.00 C ATOM 258 CD2 LEU A 17 -8.881 6.977 -5.934 1.00 0.00 C ATOM 0 H LEU A 17 -10.125 3.720 -4.000 1.00 0.00 H new ATOM 0 HA LEU A 17 -7.604 4.528 -5.200 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -9.234 5.521 -2.816 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -7.868 6.355 -3.529 1.00 0.00 H new ATOM 0 HG LEU A 17 -10.363 5.667 -5.126 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -11.074 8.021 -4.709 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -10.981 7.095 -3.192 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -9.685 8.239 -3.617 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -9.576 7.468 -6.614 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -8.149 7.702 -5.577 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -8.367 6.172 -6.459 1.00 0.00 H new ATOM 270 N PHE A 18 -6.985 2.394 -3.398 1.00 0.00 N ATOM 271 CA PHE A 18 -6.246 1.577 -2.452 1.00 0.00 C ATOM 272 C PHE A 18 -5.599 0.413 -3.198 1.00 0.00 C ATOM 273 O PHE A 18 -6.165 -0.092 -4.167 1.00 0.00 O ATOM 274 CB PHE A 18 -7.191 0.998 -1.386 1.00 0.00 C ATOM 275 CG PHE A 18 -7.950 1.978 -0.507 1.00 0.00 C ATOM 276 CD1 PHE A 18 -9.121 2.593 -0.990 1.00 0.00 C ATOM 277 CD2 PHE A 18 -7.614 2.110 0.854 1.00 0.00 C ATOM 278 CE1 PHE A 18 -9.891 3.416 -0.150 1.00 0.00 C ATOM 279 CE2 PHE A 18 -8.428 2.870 1.714 1.00 0.00 C ATOM 280 CZ PHE A 18 -9.554 3.543 1.208 1.00 0.00 C ATOM 0 H PHE A 18 -7.345 1.856 -4.186 1.00 0.00 H new ATOM 0 HA PHE A 18 -5.492 2.199 -1.970 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -7.921 0.367 -1.893 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -6.605 0.349 -0.736 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -9.429 2.431 -2.012 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -6.729 1.626 1.239 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -10.741 3.950 -0.548 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -8.187 2.937 2.765 1.00 0.00 H new ATOM 0 HZ PHE A 18 -10.158 4.156 1.861 1.00 0.00 H new ATOM 290 N VAL A 19 -4.428 -0.017 -2.718 1.00 0.00 N ATOM 291 CA VAL A 19 -3.762 -1.243 -3.130 1.00 0.00 C ATOM 292 C VAL A 19 -3.938 -2.246 -1.988 1.00 0.00 C ATOM 293 O VAL A 19 -3.835 -1.869 -0.820 1.00 0.00 O ATOM 294 CB VAL A 19 -2.287 -0.984 -3.489 1.00 0.00 C ATOM 295 CG1 VAL A 19 -2.191 -0.037 -4.692 1.00 0.00 C ATOM 296 CG2 VAL A 19 -1.459 -0.415 -2.330 1.00 0.00 C ATOM 0 H VAL A 19 -3.906 0.499 -2.010 1.00 0.00 H new ATOM 0 HA VAL A 19 -4.202 -1.649 -4.041 1.00 0.00 H new ATOM 0 HB VAL A 19 -1.865 -1.959 -3.732 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -1.143 0.137 -4.935 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -2.692 -0.486 -5.549 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -2.670 0.911 -4.448 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -0.432 -0.259 -2.659 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -1.886 0.536 -2.010 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -1.470 -1.117 -1.496 1.00 0.00 H new ATOM 306 N GLN A 20 -4.238 -3.506 -2.328 1.00 0.00 N ATOM 307 CA GLN A 20 -4.634 -4.540 -1.380 1.00 0.00 C ATOM 308 C GLN A 20 -3.734 -5.763 -1.529 1.00 0.00 C ATOM 309 O GLN A 20 -3.491 -6.221 -2.644 1.00 0.00 O ATOM 310 CB GLN A 20 -6.104 -4.899 -1.628 1.00 0.00 C ATOM 311 CG GLN A 20 -6.635 -5.928 -0.624 1.00 0.00 C ATOM 312 CD GLN A 20 -8.122 -6.196 -0.843 1.00 0.00 C ATOM 313 OE1 GLN A 20 -8.452 -6.986 -1.864 1.00 0.00 O flip ATOM 314 NE2 GLN A 20 -8.967 -5.700 -0.104 1.00 0.00 N flip ATOM 0 H GLN A 20 -4.210 -3.836 -3.293 1.00 0.00 H new ATOM 0 HA GLN A 20 -4.525 -4.174 -0.359 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -6.710 -3.995 -1.571 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -6.213 -5.293 -2.639 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -6.076 -6.859 -0.723 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -6.474 -5.566 0.391 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -8.679 -5.099 0.669 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -9.957 -5.888 -0.263 1.00 0.00 H new ATOM 323 N ASP A 21 -3.257 -6.300 -0.399 1.00 0.00 N ATOM 324 CA ASP A 21 -2.504 -7.544 -0.372 1.00 0.00 C ATOM 325 C ASP A 21 -3.463 -8.701 -0.682 1.00 0.00 C ATOM 326 O ASP A 21 -4.474 -8.832 0.002 1.00 0.00 O ATOM 327 CB ASP A 21 -1.857 -7.721 1.005 1.00 0.00 C ATOM 328 CG ASP A 21 -1.054 -9.017 1.071 1.00 0.00 C ATOM 329 OD1 ASP A 21 0.147 -8.963 0.734 1.00 0.00 O ATOM 330 OD2 ASP A 21 -1.660 -10.042 1.452 1.00 0.00 O ATOM 0 H ASP A 21 -3.387 -5.877 0.520 1.00 0.00 H new ATOM 0 HA ASP A 21 -1.711 -7.528 -1.119 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -1.204 -6.874 1.215 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -2.629 -7.728 1.775 1.00 0.00 H new ATOM 335 N PRO A 22 -3.187 -9.541 -1.692 1.00 0.00 N ATOM 336 CA PRO A 22 -4.133 -10.541 -2.171 1.00 0.00 C ATOM 337 C PRO A 22 -4.388 -11.672 -1.166 1.00 0.00 C ATOM 338 O PRO A 22 -5.439 -12.307 -1.232 1.00 0.00 O ATOM 339 CB PRO A 22 -3.539 -11.068 -3.481 1.00 0.00 C ATOM 340 CG PRO A 22 -2.037 -10.851 -3.302 1.00 0.00 C ATOM 341 CD PRO A 22 -1.976 -9.556 -2.495 1.00 0.00 C ATOM 0 HA PRO A 22 -5.117 -10.095 -2.316 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -3.777 -12.120 -3.635 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -3.923 -10.524 -4.344 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -1.569 -11.680 -2.772 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -1.525 -10.755 -4.260 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -1.087 -9.528 -1.865 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -1.929 -8.687 -3.151 1.00 0.00 H new ATOM 349 N GLN A 23 -3.450 -11.928 -0.244 1.00 0.00 N ATOM 350 CA GLN A 23 -3.527 -13.052 0.681 1.00 0.00 C ATOM 351 C GLN A 23 -4.272 -12.656 1.956 1.00 0.00 C ATOM 352 O GLN A 23 -5.149 -13.390 2.407 1.00 0.00 O ATOM 353 CB GLN A 23 -2.114 -13.545 1.021 1.00 0.00 C ATOM 354 CG GLN A 23 -1.384 -14.082 -0.216 1.00 0.00 C ATOM 355 CD GLN A 23 0.014 -14.582 0.137 1.00 0.00 C ATOM 356 OE1 GLN A 23 1.009 -13.951 -0.213 1.00 0.00 O ATOM 357 NE2 GLN A 23 0.095 -15.719 0.830 1.00 0.00 N ATOM 0 H GLN A 23 -2.615 -11.355 -0.123 1.00 0.00 H new ATOM 0 HA GLN A 23 -4.081 -13.859 0.202 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -1.539 -12.728 1.456 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -2.175 -14.329 1.776 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -1.962 -14.894 -0.658 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -1.312 -13.296 -0.968 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -0.755 -16.213 1.101 1.00 0.00 H new ATOM 0 HE22 GLN A 23 1.007 -16.095 1.089 1.00 0.00 H new ATOM 366 N THR A 24 -3.918 -11.504 2.537 1.00 0.00 N ATOM 367 CA THR A 24 -4.423 -11.050 3.828 1.00 0.00 C ATOM 368 C THR A 24 -5.556 -10.028 3.679 1.00 0.00 C ATOM 369 O THR A 24 -6.252 -9.757 4.656 1.00 0.00 O ATOM 370 CB THR A 24 -3.273 -10.450 4.650 1.00 0.00 C ATOM 371 OG1 THR A 24 -2.736 -9.323 3.990 1.00 0.00 O ATOM 372 CG2 THR A 24 -2.157 -11.470 4.903 1.00 0.00 C ATOM 0 H THR A 24 -3.259 -10.852 2.111 1.00 0.00 H new ATOM 0 HA THR A 24 -4.836 -11.915 4.346 1.00 0.00 H new ATOM 0 HB THR A 24 -3.687 -10.153 5.614 1.00 0.00 H new ATOM 0 HG1 THR A 24 -2.315 -9.605 3.151 1.00 0.00 H new ATOM 0 HG21 THR A 24 -1.364 -11.004 5.488 1.00 0.00 H new ATOM 0 HG22 THR A 24 -2.560 -12.321 5.452 1.00 0.00 H new ATOM 0 HG23 THR A 24 -1.753 -11.811 3.950 1.00 0.00 H new ATOM 380 N CYS A 25 -5.736 -9.457 2.480 1.00 0.00 N ATOM 381 CA CYS A 25 -6.741 -8.444 2.172 1.00 0.00 C ATOM 382 C CYS A 25 -6.493 -7.128 2.916 1.00 0.00 C ATOM 383 O CYS A 25 -7.408 -6.317 3.052 1.00 0.00 O ATOM 384 CB CYS A 25 -8.162 -8.981 2.389 1.00 0.00 C ATOM 385 SG CYS A 25 -8.510 -10.588 1.625 1.00 0.00 S ATOM 0 H CYS A 25 -5.162 -9.700 1.672 1.00 0.00 H new ATOM 0 HA CYS A 25 -6.645 -8.210 1.112 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -8.343 -9.060 3.461 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -8.872 -8.251 2.000 1.00 0.00 H new ATOM 390 N LYS A 26 -5.259 -6.902 3.386 1.00 0.00 N ATOM 391 CA LYS A 26 -4.873 -5.673 4.060 1.00 0.00 C ATOM 392 C LYS A 26 -4.690 -4.578 3.012 1.00 0.00 C ATOM 393 O LYS A 26 -3.894 -4.742 2.087 1.00 0.00 O ATOM 394 CB LYS A 26 -3.581 -5.892 4.858 1.00 0.00 C ATOM 395 CG LYS A 26 -3.822 -6.825 6.053 1.00 0.00 C ATOM 396 CD LYS A 26 -2.520 -7.191 6.782 1.00 0.00 C ATOM 397 CE LYS A 26 -1.765 -5.988 7.360 1.00 0.00 C ATOM 398 NZ LYS A 26 -2.595 -5.208 8.293 1.00 0.00 N ATOM 0 H LYS A 26 -4.500 -7.578 3.304 1.00 0.00 H new ATOM 0 HA LYS A 26 -5.650 -5.371 4.763 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -2.816 -6.318 4.208 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -3.201 -4.933 5.212 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.505 -6.345 6.754 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -4.310 -7.736 5.707 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -2.752 -7.883 7.591 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -1.865 -7.719 6.089 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -0.870 -6.336 7.876 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -1.433 -5.344 6.546 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -2.025 -4.445 8.711 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -3.401 -4.797 7.780 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -2.947 -5.830 9.048 1.00 0.00 H new ATOM 412 N CYS A 27 -5.431 -3.474 3.163 1.00 0.00 N ATOM 413 CA CYS A 27 -5.415 -2.348 2.241 1.00 0.00 C ATOM 414 C CYS A 27 -4.542 -1.213 2.766 1.00 0.00 C ATOM 415 O CYS A 27 -4.426 -1.007 3.973 1.00 0.00 O ATOM 416 CB CYS A 27 -6.837 -1.828 2.017 1.00 0.00 C ATOM 417 SG CYS A 27 -7.875 -2.871 0.969 1.00 0.00 S ATOM 0 H CYS A 27 -6.069 -3.342 3.948 1.00 0.00 H new ATOM 0 HA CYS A 27 -4.998 -2.700 1.298 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -7.323 -1.715 2.986 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -6.779 -0.835 1.571 1.00 0.00 H new ATOM 422 N SER A 28 -3.950 -0.468 1.828 1.00 0.00 N ATOM 423 CA SER A 28 -3.256 0.787 2.063 1.00 0.00 C ATOM 424 C SER A 28 -3.610 1.722 0.910 1.00 0.00 C ATOM 425 O SER A 28 -3.827 1.258 -0.208 1.00 0.00 O ATOM 426 CB SER A 28 -1.747 0.556 2.169 1.00 0.00 C ATOM 427 OG SER A 28 -1.256 -0.116 1.027 1.00 0.00 O ATOM 0 H SER A 28 -3.945 -0.741 0.845 1.00 0.00 H new ATOM 0 HA SER A 28 -3.564 1.235 3.008 1.00 0.00 H new ATOM 0 HB2 SER A 28 -1.236 1.512 2.280 1.00 0.00 H new ATOM 0 HB3 SER A 28 -1.527 -0.029 3.062 1.00 0.00 H new ATOM 0 HG SER A 28 -0.289 -0.251 1.117 1.00 0.00 H new ATOM 433 N CYS A 29 -3.697 3.028 1.176 1.00 0.00 N ATOM 434 CA CYS A 29 -4.159 3.982 0.177 1.00 0.00 C ATOM 435 C CYS A 29 -3.138 4.168 -0.941 1.00 0.00 C ATOM 436 O CYS A 29 -1.939 4.279 -0.692 1.00 0.00 O ATOM 437 CB CYS A 29 -4.543 5.315 0.815 1.00 0.00 C ATOM 438 SG CYS A 29 -6.154 5.240 1.627 1.00 0.00 S ATOM 0 H CYS A 29 -3.453 3.444 2.075 1.00 0.00 H new ATOM 0 HA CYS A 29 -5.058 3.566 -0.277 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -3.783 5.600 1.543 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.559 6.091 0.050 1.00 0.00 H new ATOM 443 N LYS A 30 -3.644 4.204 -2.177 1.00 0.00 N ATOM 444 CA LYS A 30 -2.862 4.416 -3.383 1.00 0.00 C ATOM 445 C LYS A 30 -2.409 5.876 -3.445 1.00 0.00 C ATOM 446 O LYS A 30 -1.243 6.155 -3.716 1.00 0.00 O ATOM 447 CB LYS A 30 -3.726 4.015 -4.586 1.00 0.00 C ATOM 448 CG LYS A 30 -2.993 4.190 -5.921 1.00 0.00 C ATOM 449 CD LYS A 30 -3.696 3.440 -7.063 1.00 0.00 C ATOM 450 CE LYS A 30 -5.192 3.757 -7.195 1.00 0.00 C ATOM 451 NZ LYS A 30 -5.443 5.199 -7.360 1.00 0.00 N ATOM 0 H LYS A 30 -4.639 4.082 -2.364 1.00 0.00 H new ATOM 0 HA LYS A 30 -1.960 3.803 -3.389 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -4.033 2.975 -4.478 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -4.635 4.617 -4.593 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -2.933 5.250 -6.166 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -1.970 3.827 -5.824 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -3.200 3.684 -8.003 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -3.575 2.368 -6.907 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -5.602 3.219 -8.050 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -5.717 3.397 -6.310 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -6.457 5.358 -7.530 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -5.153 5.703 -6.497 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -4.896 5.556 -8.169 1.00 0.00 H new ATOM 465 N ASN A 31 -3.336 6.802 -3.174 1.00 0.00 N ATOM 466 CA ASN A 31 -3.061 8.224 -3.049 1.00 0.00 C ATOM 467 C ASN A 31 -2.393 8.475 -1.696 1.00 0.00 C ATOM 468 O ASN A 31 -2.924 8.062 -0.666 1.00 0.00 O ATOM 469 CB ASN A 31 -4.385 8.986 -3.169 1.00 0.00 C ATOM 470 CG ASN A 31 -4.236 10.499 -3.013 1.00 0.00 C ATOM 471 OD1 ASN A 31 -3.159 11.058 -3.198 1.00 0.00 O ATOM 472 ND2 ASN A 31 -5.339 11.165 -2.671 1.00 0.00 N ATOM 0 H ASN A 31 -4.319 6.570 -3.034 1.00 0.00 H new ATOM 0 HA ASN A 31 -2.389 8.569 -3.834 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -4.831 8.771 -4.140 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -5.077 8.617 -2.412 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -5.308 12.178 -2.554 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -6.214 10.662 -2.527 1.00 0.00 H new ATOM 479 N THR A 32 -1.232 9.141 -1.706 1.00 0.00 N ATOM 480 CA THR A 32 -0.431 9.403 -0.517 1.00 0.00 C ATOM 481 C THR A 32 -0.537 10.872 -0.105 1.00 0.00 C ATOM 482 O THR A 32 -0.943 11.726 -0.893 1.00 0.00 O ATOM 483 CB THR A 32 1.037 9.026 -0.775 1.00 0.00 C ATOM 484 OG1 THR A 32 1.584 9.837 -1.794 1.00 0.00 O ATOM 485 CG2 THR A 32 1.187 7.549 -1.153 1.00 0.00 C ATOM 0 H THR A 32 -0.820 9.518 -2.560 1.00 0.00 H new ATOM 0 HA THR A 32 -0.815 8.791 0.299 1.00 0.00 H new ATOM 0 HB THR A 32 1.582 9.194 0.154 1.00 0.00 H new ATOM 0 HG1 THR A 32 2.519 9.586 -1.945 1.00 0.00 H new ATOM 0 HG21 THR A 32 2.239 7.323 -1.327 1.00 0.00 H new ATOM 0 HG22 THR A 32 0.811 6.926 -0.341 1.00 0.00 H new ATOM 0 HG23 THR A 32 0.617 7.346 -2.060 1.00 0.00 H new ATOM 493 N ASP A 33 -0.139 11.162 1.138 1.00 0.00 N ATOM 494 CA ASP A 33 -0.046 12.524 1.639 1.00 0.00 C ATOM 495 C ASP A 33 1.043 13.305 0.903 1.00 0.00 C ATOM 496 O ASP A 33 0.898 14.508 0.723 1.00 0.00 O ATOM 497 CB ASP A 33 0.187 12.511 3.152 1.00 0.00 C ATOM 498 CG ASP A 33 -0.038 13.898 3.746 1.00 0.00 C ATOM 499 OD1 ASP A 33 -1.223 14.220 3.984 1.00 0.00 O ATOM 500 OD2 ASP A 33 0.970 14.610 3.945 1.00 0.00 O ATOM 0 H ASP A 33 0.127 10.453 1.821 1.00 0.00 H new ATOM 0 HA ASP A 33 -0.989 13.036 1.448 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -0.487 11.795 3.622 1.00 0.00 H new ATOM 0 HB3 ASP A 33 1.203 12.179 3.365 1.00 0.00 H new ATOM 505 N SER A 34 2.113 12.629 0.463 1.00 0.00 N ATOM 506 CA SER A 34 3.154 13.222 -0.368 1.00 0.00 C ATOM 507 C SER A 34 2.566 13.697 -1.701 1.00 0.00 C ATOM 508 O SER A 34 2.808 14.830 -2.115 1.00 0.00 O ATOM 509 CB SER A 34 4.279 12.203 -0.583 1.00 0.00 C ATOM 510 OG SER A 34 5.322 12.776 -1.342 1.00 0.00 O ATOM 0 H SER A 34 2.276 11.646 0.680 1.00 0.00 H new ATOM 0 HA SER A 34 3.571 14.094 0.136 1.00 0.00 H new ATOM 0 HB2 SER A 34 4.663 11.867 0.380 1.00 0.00 H new ATOM 0 HB3 SER A 34 3.889 11.323 -1.095 1.00 0.00 H new ATOM 0 HG SER A 34 6.034 12.115 -1.470 1.00 0.00 H new ATOM 516 N ARG A 35 1.781 12.829 -2.354 1.00 0.00 N ATOM 517 CA ARG A 35 1.049 13.133 -3.577 1.00 0.00 C ATOM 518 C ARG A 35 0.229 14.416 -3.405 1.00 0.00 C ATOM 519 O ARG A 35 0.259 15.288 -4.269 1.00 0.00 O ATOM 520 CB ARG A 35 0.176 11.919 -3.934 1.00 0.00 C ATOM 521 CG ARG A 35 -0.758 12.076 -5.142 1.00 0.00 C ATOM 522 CD ARG A 35 -0.025 12.281 -6.472 1.00 0.00 C ATOM 523 NE ARG A 35 0.379 13.678 -6.667 1.00 0.00 N ATOM 524 CZ ARG A 35 0.953 14.168 -7.776 1.00 0.00 C ATOM 525 NH1 ARG A 35 1.268 13.365 -8.801 1.00 0.00 N ATOM 526 NH2 ARG A 35 1.209 15.480 -7.856 1.00 0.00 N ATOM 0 H ARG A 35 1.638 11.872 -2.032 1.00 0.00 H new ATOM 0 HA ARG A 35 1.738 13.318 -4.401 1.00 0.00 H new ATOM 0 HB2 ARG A 35 0.833 11.069 -4.120 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -0.431 11.668 -3.064 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -1.388 11.190 -5.219 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -1.420 12.924 -4.969 1.00 0.00 H new ATOM 0 HD2 ARG A 35 0.857 11.641 -6.502 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -0.671 11.972 -7.294 1.00 0.00 H new ATOM 0 HE ARG A 35 0.210 14.328 -5.899 1.00 0.00 H new ATOM 0 HH11 ARG A 35 1.072 12.366 -8.745 1.00 0.00 H new ATOM 0 HH12 ARG A 35 1.704 13.753 -9.637 1.00 0.00 H new ATOM 0 HH21 ARG A 35 0.968 16.095 -7.079 1.00 0.00 H new ATOM 0 HH22 ARG A 35 1.645 15.864 -8.694 1.00 0.00 H new ATOM 540 N CYS A 36 -0.491 14.542 -2.285 1.00 0.00 N ATOM 541 CA CYS A 36 -1.291 15.721 -1.986 1.00 0.00 C ATOM 542 C CYS A 36 -0.426 16.947 -1.673 1.00 0.00 C ATOM 543 O CYS A 36 -0.742 18.053 -2.108 1.00 0.00 O ATOM 544 CB CYS A 36 -2.264 15.404 -0.848 1.00 0.00 C ATOM 545 SG CYS A 36 -3.424 14.055 -1.192 1.00 0.00 S ATOM 0 H CYS A 36 -0.531 13.824 -1.562 1.00 0.00 H new ATOM 0 HA CYS A 36 -1.864 15.981 -2.876 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.689 15.151 0.043 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -2.834 16.304 -0.615 1.00 0.00 H new ATOM 550 N LYS A 37 0.668 16.758 -0.927 1.00 0.00 N ATOM 551 CA LYS A 37 1.571 17.824 -0.512 1.00 0.00 C ATOM 552 C LYS A 37 2.237 18.499 -1.713 1.00 0.00 C ATOM 553 O LYS A 37 2.585 19.675 -1.630 1.00 0.00 O ATOM 554 CB LYS A 37 2.601 17.263 0.481 1.00 0.00 C ATOM 555 CG LYS A 37 3.467 18.330 1.169 1.00 0.00 C ATOM 556 CD LYS A 37 2.687 19.392 1.961 1.00 0.00 C ATOM 557 CE LYS A 37 1.778 18.786 3.038 1.00 0.00 C ATOM 558 NZ LYS A 37 1.123 19.836 3.836 1.00 0.00 N ATOM 0 H LYS A 37 0.952 15.838 -0.590 1.00 0.00 H new ATOM 0 HA LYS A 37 0.995 18.601 -0.010 1.00 0.00 H new ATOM 0 HB2 LYS A 37 2.076 16.691 1.246 1.00 0.00 H new ATOM 0 HB3 LYS A 37 3.254 16.567 -0.046 1.00 0.00 H new ATOM 0 HG2 LYS A 37 4.161 17.831 1.846 1.00 0.00 H new ATOM 0 HG3 LYS A 37 4.067 18.833 0.411 1.00 0.00 H new ATOM 0 HD2 LYS A 37 3.392 20.077 2.431 1.00 0.00 H new ATOM 0 HD3 LYS A 37 2.082 19.981 1.271 1.00 0.00 H new ATOM 0 HE2 LYS A 37 1.021 18.158 2.568 1.00 0.00 H new ATOM 0 HE3 LYS A 37 2.365 18.142 3.692 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 0.502 19.397 4.545 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 1.846 20.409 4.317 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 0.558 20.445 3.211 1.00 0.00 H new ATOM 572 N ALA A 38 2.393 17.774 -2.830 1.00 0.00 N ATOM 573 CA ALA A 38 2.900 18.313 -4.085 1.00 0.00 C ATOM 574 C ALA A 38 2.134 19.564 -4.535 1.00 0.00 C ATOM 575 O ALA A 38 2.747 20.486 -5.069 1.00 0.00 O ATOM 576 CB ALA A 38 2.842 17.234 -5.167 1.00 0.00 C ATOM 0 H ALA A 38 2.165 16.781 -2.880 1.00 0.00 H new ATOM 0 HA ALA A 38 3.934 18.617 -3.922 1.00 0.00 H new ATOM 0 HB1 ALA A 38 3.222 17.639 -6.105 1.00 0.00 H new ATOM 0 HB2 ALA A 38 3.453 16.383 -4.865 1.00 0.00 H new ATOM 0 HB3 ALA A 38 1.810 16.910 -5.303 1.00 0.00 H new ATOM 582 N ARG A 39 0.809 19.599 -4.316 1.00 0.00 N ATOM 583 CA ARG A 39 -0.038 20.751 -4.612 1.00 0.00 C ATOM 584 C ARG A 39 -0.505 21.453 -3.329 1.00 0.00 C ATOM 585 O ARG A 39 -1.523 22.143 -3.342 1.00 0.00 O ATOM 586 CB ARG A 39 -1.209 20.349 -5.528 1.00 0.00 C ATOM 587 CG ARG A 39 -2.240 19.397 -4.903 1.00 0.00 C ATOM 588 CD ARG A 39 -1.950 17.906 -5.103 1.00 0.00 C ATOM 589 NE ARG A 39 -1.983 17.524 -6.519 1.00 0.00 N ATOM 590 CZ ARG A 39 -2.100 16.264 -6.969 1.00 0.00 C ATOM 591 NH1 ARG A 39 -2.226 15.238 -6.117 1.00 0.00 N ATOM 592 NH2 ARG A 39 -2.089 16.029 -8.287 1.00 0.00 N ATOM 0 H ARG A 39 0.295 18.811 -3.922 1.00 0.00 H new ATOM 0 HA ARG A 39 0.559 21.481 -5.159 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -1.724 21.254 -5.849 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -0.802 19.879 -6.424 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -2.298 19.600 -3.834 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -3.220 19.621 -5.324 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -0.971 17.668 -4.686 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -2.683 17.317 -4.552 1.00 0.00 H new ATOM 0 HE ARG A 39 -1.912 18.269 -7.212 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -2.234 15.408 -5.111 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -2.314 14.287 -6.474 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -1.992 16.804 -8.943 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -2.177 15.075 -8.636 1.00 0.00 H new ATOM 606 N GLN A 40 0.242 21.290 -2.228 1.00 0.00 N ATOM 607 CA GLN A 40 -0.010 21.915 -0.936 1.00 0.00 C ATOM 608 C GLN A 40 -1.404 21.561 -0.403 1.00 0.00 C ATOM 609 O GLN A 40 -2.155 22.432 0.032 1.00 0.00 O ATOM 610 CB GLN A 40 0.253 23.433 -0.991 1.00 0.00 C ATOM 611 CG GLN A 40 1.734 23.786 -1.205 1.00 0.00 C ATOM 612 CD GLN A 40 2.285 23.350 -2.562 1.00 0.00 C ATOM 613 OE1 GLN A 40 3.205 22.540 -2.630 1.00 0.00 O ATOM 614 NE2 GLN A 40 1.724 23.883 -3.649 1.00 0.00 N ATOM 0 H GLN A 40 1.070 20.694 -2.220 1.00 0.00 H new ATOM 0 HA GLN A 40 0.699 21.507 -0.215 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -0.337 23.868 -1.797 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -0.091 23.888 -0.062 1.00 0.00 H new ATOM 0 HG2 GLN A 40 1.859 24.864 -1.103 1.00 0.00 H new ATOM 0 HG3 GLN A 40 2.326 23.320 -0.417 1.00 0.00 H new ATOM 0 HE21 GLN A 40 0.961 24.553 -3.553 1.00 0.00 H new ATOM 0 HE22 GLN A 40 2.058 23.620 -4.576 1.00 0.00 H new ATOM 623 N LEU A 41 -1.728 20.263 -0.427 1.00 0.00 N ATOM 624 CA LEU A 41 -2.914 19.668 0.176 1.00 0.00 C ATOM 625 C LEU A 41 -2.451 18.506 1.059 1.00 0.00 C ATOM 626 O LEU A 41 -1.261 18.200 1.108 1.00 0.00 O ATOM 627 CB LEU A 41 -3.867 19.177 -0.928 1.00 0.00 C ATOM 628 CG LEU A 41 -4.409 20.289 -1.842 1.00 0.00 C ATOM 629 CD1 LEU A 41 -5.182 19.655 -3.004 1.00 0.00 C ATOM 630 CD2 LEU A 41 -5.335 21.260 -1.100 1.00 0.00 C ATOM 0 H LEU A 41 -1.139 19.571 -0.891 1.00 0.00 H new ATOM 0 HA LEU A 41 -3.455 20.397 0.779 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -3.345 18.442 -1.541 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -4.709 18.664 -0.463 1.00 0.00 H new ATOM 0 HG LEU A 41 -3.553 20.859 -2.204 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -5.568 20.439 -3.655 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -4.516 19.006 -3.573 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -6.012 19.068 -2.611 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -5.689 22.025 -1.791 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -6.187 20.713 -0.696 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -4.788 21.733 -0.285 1.00 0.00 H new ATOM 642 N GLU A 42 -3.384 17.848 1.755 1.00 0.00 N ATOM 643 CA GLU A 42 -3.104 16.648 2.536 1.00 0.00 C ATOM 644 C GLU A 42 -4.164 15.592 2.247 1.00 0.00 C ATOM 645 O GLU A 42 -5.245 15.904 1.755 1.00 0.00 O ATOM 646 CB GLU A 42 -3.026 16.974 4.032 1.00 0.00 C ATOM 647 CG GLU A 42 -1.684 17.641 4.367 1.00 0.00 C ATOM 648 CD GLU A 42 -1.558 18.008 5.843 1.00 0.00 C ATOM 649 OE1 GLU A 42 -2.186 17.315 6.673 1.00 0.00 O ATOM 650 OE2 GLU A 42 -0.827 18.986 6.117 1.00 0.00 O ATOM 0 H GLU A 42 -4.361 18.139 1.790 1.00 0.00 H new ATOM 0 HA GLU A 42 -2.132 16.250 2.245 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -3.847 17.635 4.310 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -3.141 16.061 4.616 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -0.871 16.968 4.094 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -1.570 18.541 3.763 1.00 0.00 H new ATOM 657 N LEU A 43 -3.829 14.335 2.544 1.00 0.00 N ATOM 658 CA LEU A 43 -4.658 13.176 2.260 1.00 0.00 C ATOM 659 C LEU A 43 -5.867 13.136 3.196 1.00 0.00 C ATOM 660 O LEU A 43 -5.739 13.442 4.380 1.00 0.00 O ATOM 661 CB LEU A 43 -3.786 11.926 2.449 1.00 0.00 C ATOM 662 CG LEU A 43 -4.463 10.588 2.121 1.00 0.00 C ATOM 663 CD1 LEU A 43 -4.801 10.510 0.631 1.00 0.00 C ATOM 664 CD2 LEU A 43 -3.507 9.447 2.484 1.00 0.00 C ATOM 0 H LEU A 43 -2.949 14.095 3.001 1.00 0.00 H new ATOM 0 HA LEU A 43 -5.039 13.222 1.240 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -2.899 12.026 1.824 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -3.445 11.896 3.484 1.00 0.00 H new ATOM 0 HG LEU A 43 -5.387 10.505 2.694 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -5.280 9.555 0.416 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -5.478 11.323 0.368 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -3.886 10.597 0.045 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -3.978 8.491 2.255 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -2.587 9.546 1.908 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -3.275 9.491 3.548 1.00 0.00 H new ATOM 676 N ASN A 44 -7.026 12.722 2.668 1.00 0.00 N ATOM 677 CA ASN A 44 -8.216 12.462 3.461 1.00 0.00 C ATOM 678 C ASN A 44 -8.130 11.005 3.889 1.00 0.00 C ATOM 679 O ASN A 44 -8.220 10.113 3.052 1.00 0.00 O ATOM 680 CB ASN A 44 -9.490 12.713 2.640 1.00 0.00 C ATOM 681 CG ASN A 44 -10.767 12.553 3.469 1.00 0.00 C ATOM 682 OD1 ASN A 44 -10.787 11.884 4.499 1.00 0.00 O ATOM 683 ND2 ASN A 44 -11.856 13.172 3.012 1.00 0.00 N ATOM 0 H ASN A 44 -7.157 12.559 1.670 1.00 0.00 H new ATOM 0 HA ASN A 44 -8.266 13.127 4.323 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -9.456 13.719 2.223 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -9.518 12.020 1.799 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -12.737 13.097 3.521 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -11.808 13.721 2.153 1.00 0.00 H new ATOM 690 N GLU A 45 -7.952 10.759 5.187 1.00 0.00 N ATOM 691 CA GLU A 45 -7.748 9.421 5.724 1.00 0.00 C ATOM 692 C GLU A 45 -8.887 8.457 5.351 1.00 0.00 C ATOM 693 O GLU A 45 -8.663 7.251 5.267 1.00 0.00 O ATOM 694 CB GLU A 45 -7.573 9.535 7.245 1.00 0.00 C ATOM 695 CG GLU A 45 -7.169 8.210 7.901 1.00 0.00 C ATOM 696 CD GLU A 45 -6.922 8.398 9.395 1.00 0.00 C ATOM 697 OE1 GLU A 45 -7.919 8.343 10.148 1.00 0.00 O ATOM 698 OE2 GLU A 45 -5.742 8.595 9.758 1.00 0.00 O ATOM 0 H GLU A 45 -7.946 11.491 5.898 1.00 0.00 H new ATOM 0 HA GLU A 45 -6.850 8.992 5.280 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -6.816 10.288 7.463 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -8.506 9.884 7.688 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -7.954 7.469 7.748 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -6.268 7.823 7.425 1.00 0.00 H new ATOM 705 N ARG A 46 -10.099 8.980 5.122 1.00 0.00 N ATOM 706 CA ARG A 46 -11.296 8.183 4.901 1.00 0.00 C ATOM 707 C ARG A 46 -11.350 7.657 3.466 1.00 0.00 C ATOM 708 O ARG A 46 -11.333 6.446 3.255 1.00 0.00 O ATOM 709 CB ARG A 46 -12.538 9.036 5.193 1.00 0.00 C ATOM 710 CG ARG A 46 -12.538 9.603 6.620 1.00 0.00 C ATOM 711 CD ARG A 46 -13.775 10.476 6.843 1.00 0.00 C ATOM 712 NE ARG A 46 -13.778 11.059 8.190 1.00 0.00 N ATOM 713 CZ ARG A 46 -14.735 11.875 8.664 1.00 0.00 C ATOM 714 NH1 ARG A 46 -15.774 12.232 7.896 1.00 0.00 N ATOM 715 NH2 ARG A 46 -14.653 12.337 9.919 1.00 0.00 N ATOM 0 H ARG A 46 -10.270 9.985 5.086 1.00 0.00 H new ATOM 0 HA ARG A 46 -11.271 7.326 5.574 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -12.587 9.858 4.479 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -13.433 8.432 5.045 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -12.525 8.787 7.343 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -11.635 10.190 6.786 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -13.800 11.272 6.099 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -14.675 9.878 6.701 1.00 0.00 H new ATOM 0 HE ARG A 46 -13.000 10.829 8.809 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -15.845 11.884 6.940 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -16.494 12.852 8.268 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -13.866 12.069 10.511 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -15.377 12.957 10.283 1.00 0.00 H new ATOM 729 N THR A 47 -11.437 8.568 2.489 1.00 0.00 N ATOM 730 CA THR A 47 -11.658 8.232 1.082 1.00 0.00 C ATOM 731 C THR A 47 -10.348 8.203 0.289 1.00 0.00 C ATOM 732 O THR A 47 -10.285 7.577 -0.766 1.00 0.00 O ATOM 733 CB THR A 47 -12.692 9.190 0.464 1.00 0.00 C ATOM 734 OG1 THR A 47 -12.968 8.820 -0.871 1.00 0.00 O ATOM 735 CG2 THR A 47 -12.245 10.654 0.481 1.00 0.00 C ATOM 0 H THR A 47 -11.355 9.571 2.658 1.00 0.00 H new ATOM 0 HA THR A 47 -12.064 7.222 1.031 1.00 0.00 H new ATOM 0 HB THR A 47 -13.585 9.106 1.083 1.00 0.00 H new ATOM 0 HG1 THR A 47 -13.628 9.436 -1.252 1.00 0.00 H new ATOM 0 HG21 THR A 47 -13.019 11.276 0.031 1.00 0.00 H new ATOM 0 HG22 THR A 47 -12.077 10.971 1.510 1.00 0.00 H new ATOM 0 HG23 THR A 47 -11.320 10.759 -0.086 1.00 0.00 H new ATOM 743 N CYS A 48 -9.311 8.878 0.794 1.00 0.00 N ATOM 744 CA CYS A 48 -8.006 9.000 0.167 1.00 0.00 C ATOM 745 C CYS A 48 -8.068 9.818 -1.120 1.00 0.00 C ATOM 746 O CYS A 48 -7.652 9.388 -2.194 1.00 0.00 O ATOM 747 CB CYS A 48 -7.274 7.655 0.122 1.00 0.00 C ATOM 748 SG CYS A 48 -6.725 7.190 1.788 1.00 0.00 S ATOM 0 H CYS A 48 -9.367 9.371 1.685 1.00 0.00 H new ATOM 0 HA CYS A 48 -7.351 9.605 0.794 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -7.934 6.886 -0.280 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -6.416 7.721 -0.547 1.00 0.00 H new ATOM 753 N ARG A 49 -8.579 11.041 -0.945 1.00 0.00 N ATOM 754 CA ARG A 49 -8.567 12.145 -1.894 1.00 0.00 C ATOM 755 C ARG A 49 -7.874 13.318 -1.201 1.00 0.00 C ATOM 756 O ARG A 49 -7.788 13.344 0.026 1.00 0.00 O ATOM 757 CB ARG A 49 -10.002 12.516 -2.301 1.00 0.00 C ATOM 758 CG ARG A 49 -10.768 11.406 -3.043 1.00 0.00 C ATOM 759 CD ARG A 49 -10.310 11.221 -4.495 1.00 0.00 C ATOM 760 NE ARG A 49 -8.989 10.588 -4.574 1.00 0.00 N ATOM 761 CZ ARG A 49 -8.155 10.649 -5.623 1.00 0.00 C ATOM 762 NH1 ARG A 49 -8.526 11.230 -6.773 1.00 0.00 N ATOM 763 NH2 ARG A 49 -6.931 10.120 -5.512 1.00 0.00 N ATOM 0 H ARG A 49 -9.043 11.297 -0.074 1.00 0.00 H new ATOM 0 HA ARG A 49 -8.037 11.873 -2.807 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -10.560 12.787 -1.405 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -9.968 13.401 -2.936 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -10.642 10.466 -2.507 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -11.833 11.639 -3.032 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -11.038 10.611 -5.031 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -10.279 12.190 -4.992 1.00 0.00 H new ATOM 0 HE ARG A 49 -8.678 10.056 -3.761 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -9.457 11.636 -6.862 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -7.877 11.266 -7.559 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -6.644 9.678 -4.639 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -6.285 10.158 -6.301 1.00 0.00 H new ATOM 777 N CYS A 50 -7.371 14.287 -1.972 1.00 0.00 N ATOM 778 CA CYS A 50 -6.595 15.391 -1.423 1.00 0.00 C ATOM 779 C CYS A 50 -7.532 16.536 -1.037 1.00 0.00 C ATOM 780 O CYS A 50 -8.455 16.862 -1.782 1.00 0.00 O ATOM 781 CB CYS A 50 -5.552 15.860 -2.441 1.00 0.00 C ATOM 782 SG CYS A 50 -4.337 14.613 -2.945 1.00 0.00 S ATOM 0 H CYS A 50 -7.491 14.324 -2.984 1.00 0.00 H new ATOM 0 HA CYS A 50 -6.069 15.054 -0.529 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -6.072 16.215 -3.330 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -5.019 16.713 -2.022 1.00 0.00 H new ATOM 787 N ASP A 51 -7.295 17.123 0.141 1.00 0.00 N ATOM 788 CA ASP A 51 -8.144 18.125 0.769 1.00 0.00 C ATOM 789 C ASP A 51 -7.302 19.214 1.433 1.00 0.00 C ATOM 790 O ASP A 51 -6.107 19.032 1.664 1.00 0.00 O ATOM 791 CB ASP A 51 -9.026 17.444 1.827 1.00 0.00 C ATOM 792 CG ASP A 51 -8.189 16.810 2.941 1.00 0.00 C ATOM 793 OD1 ASP A 51 -7.821 17.547 3.881 1.00 0.00 O ATOM 794 OD2 ASP A 51 -7.926 15.596 2.827 1.00 0.00 O ATOM 0 H ASP A 51 -6.472 16.900 0.700 1.00 0.00 H new ATOM 0 HA ASP A 51 -8.765 18.589 0.003 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -9.709 18.177 2.257 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -9.638 16.678 1.351 1.00 0.00 H new ATOM 799 N LYS A 52 -7.951 20.335 1.769 1.00 0.00 N ATOM 800 CA LYS A 52 -7.379 21.371 2.609 1.00 0.00 C ATOM 801 C LYS A 52 -7.265 20.772 4.018 1.00 0.00 C ATOM 802 O LYS A 52 -8.292 20.380 4.564 1.00 0.00 O ATOM 803 CB LYS A 52 -8.301 22.599 2.591 1.00 0.00 C ATOM 804 CG LYS A 52 -7.727 23.742 3.438 1.00 0.00 C ATOM 805 CD LYS A 52 -8.540 25.037 3.301 1.00 0.00 C ATOM 806 CE LYS A 52 -9.956 24.904 3.872 1.00 0.00 C ATOM 807 NZ LYS A 52 -10.663 26.195 3.851 1.00 0.00 N ATOM 0 H LYS A 52 -8.900 20.542 1.457 1.00 0.00 H new ATOM 0 HA LYS A 52 -6.399 21.695 2.260 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -8.438 22.938 1.564 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -9.285 22.323 2.969 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -7.705 23.439 4.485 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -6.696 23.930 3.139 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -8.019 25.845 3.814 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -8.601 25.315 2.249 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -10.517 24.170 3.293 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -9.905 24.531 4.895 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -11.619 26.074 4.243 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -10.139 26.887 4.423 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -10.732 26.537 2.871 1.00 0.00 H new ATOM 821 N PRO A 53 -6.056 20.670 4.597 1.00 0.00 N ATOM 822 CA PRO A 53 -5.768 19.963 5.842 1.00 0.00 C ATOM 823 C PRO A 53 -6.833 20.066 6.946 1.00 0.00 C ATOM 824 O PRO A 53 -7.035 21.139 7.512 1.00 0.00 O ATOM 825 CB PRO A 53 -4.426 20.534 6.310 1.00 0.00 C ATOM 826 CG PRO A 53 -3.705 20.828 4.998 1.00 0.00 C ATOM 827 CD PRO A 53 -4.828 21.208 4.034 1.00 0.00 C ATOM 0 HA PRO A 53 -5.752 18.891 5.643 1.00 0.00 H new ATOM 0 HB2 PRO A 53 -4.557 21.435 6.910 1.00 0.00 H new ATOM 0 HB3 PRO A 53 -3.875 19.821 6.923 1.00 0.00 H new ATOM 0 HG2 PRO A 53 -2.985 21.639 5.111 1.00 0.00 H new ATOM 0 HG3 PRO A 53 -3.152 19.958 4.643 1.00 0.00 H new ATOM 0 HD2 PRO A 53 -4.894 22.290 3.923 1.00 0.00 H new ATOM 0 HD3 PRO A 53 -4.643 20.796 3.042 1.00 0.00 H new ATOM 835 N ARG A 54 -7.492 18.940 7.259 1.00 0.00 N ATOM 836 CA ARG A 54 -8.366 18.791 8.419 1.00 0.00 C ATOM 837 C ARG A 54 -8.419 17.330 8.883 1.00 0.00 C ATOM 838 O ARG A 54 -8.282 17.057 10.074 1.00 0.00 O ATOM 839 CB ARG A 54 -9.759 19.411 8.203 1.00 0.00 C ATOM 840 CG ARG A 54 -10.783 18.625 7.366 1.00 0.00 C ATOM 841 CD ARG A 54 -10.468 18.629 5.870 1.00 0.00 C ATOM 842 NE ARG A 54 -11.518 17.944 5.107 1.00 0.00 N ATOM 843 CZ ARG A 54 -11.526 16.656 4.725 1.00 0.00 C ATOM 844 NH1 ARG A 54 -10.498 15.832 4.975 1.00 0.00 N ATOM 845 NH2 ARG A 54 -12.597 16.184 4.076 1.00 0.00 N ATOM 0 H ARG A 54 -7.427 18.092 6.696 1.00 0.00 H new ATOM 0 HA ARG A 54 -7.927 19.368 9.233 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -10.199 19.591 9.184 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -9.621 20.384 7.732 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -10.818 17.595 7.721 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -11.774 19.050 7.523 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -10.370 19.656 5.519 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -9.510 18.140 5.696 1.00 0.00 H new ATOM 0 HE ARG A 54 -12.327 18.505 4.839 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -9.676 16.178 5.470 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -10.538 14.859 4.670 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -13.387 16.799 3.880 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -12.624 15.209 3.777 1.00 0.00 H new ATOM 859 N ARG A 55 -8.607 16.400 7.939 1.00 0.00 N ATOM 860 CA ARG A 55 -8.600 14.956 8.138 1.00 0.00 C ATOM 861 C ARG A 55 -7.987 14.309 6.895 1.00 0.00 C ATOM 862 O ARG A 55 -7.739 13.083 6.946 1.00 0.00 O ATOM 863 CB ARG A 55 -10.025 14.423 8.345 1.00 0.00 C ATOM 864 CG ARG A 55 -10.702 14.972 9.604 1.00 0.00 C ATOM 865 CD ARG A 55 -12.063 14.295 9.784 1.00 0.00 C ATOM 866 NE ARG A 55 -12.823 14.892 10.888 1.00 0.00 N ATOM 867 CZ ARG A 55 -13.505 16.048 10.845 1.00 0.00 C ATOM 868 NH1 ARG A 55 -13.535 16.791 9.729 1.00 0.00 N ATOM 869 NH2 ARG A 55 -14.162 16.460 11.936 1.00 0.00 N ATOM 870 OXT ARG A 55 -7.790 15.052 5.907 1.00 0.00 O ATOM 0 H ARG A 55 -8.777 16.654 6.966 1.00 0.00 H new ATOM 0 HA ARG A 55 -8.019 14.715 9.028 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -10.630 14.678 7.475 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -9.993 13.335 8.403 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -10.075 14.790 10.477 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -10.828 16.052 9.521 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -12.636 14.378 8.861 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -11.918 13.232 9.975 1.00 0.00 H new ATOM 0 HE ARG A 55 -12.834 14.381 11.771 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -13.035 16.480 8.896 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -14.058 17.667 9.713 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -14.141 15.898 12.787 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -14.684 17.336 11.917 1.00 0.00 H new TER 883 ARG A 55