USER MOD reduce.3.24.130724 H: found=0, std=0, add=343, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 265 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 GLU N :NH3+ 165:sc= -8.59! (180deg=-10.2!) USER MOD Single : A 4 SER OG : rot 5:sc= 0.164! USER MOD Single : A 10 ASN :FLIP amide:sc= -0.389 F(o=-2,f=-0.39) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 152:sc= -0.22 (180deg=-1.12) USER MOD Single : A 18 THR OG1 : rot 171:sc= -0.478 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 MET CE :methyl -112:sc= 0 (180deg=-0.0123) USER MOD Single : A 31 TYR OH : rot -15:sc= -1.21! USER MOD Single : A 33 ASN : amide:sc= -9.04! C(o=-9!,f=-27!) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot -14:sc= 0.787 USER MOD Single : A 42 ASN :FLIP amide:sc= -31.5! C(o=-43!,f=-32!) USER MOD Single : A 44 HIS :FLIP no HD1:sc= -68.7! C(o=-69!,f=-69!) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 THR OG1 : rot 176:sc= 1.36 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 10.573 -4.531 2.301 1.00 0.00 N ATOM 2 CA GLU A 1 10.394 -3.180 1.799 1.00 0.00 C ATOM 3 C GLU A 1 11.491 -2.838 0.789 1.00 0.00 C ATOM 4 O GLU A 1 12.505 -2.240 1.147 1.00 0.00 O ATOM 5 CB GLU A 1 10.371 -2.167 2.946 1.00 0.00 C ATOM 6 CG GLU A 1 11.275 -2.618 4.094 1.00 0.00 C ATOM 7 CD GLU A 1 10.483 -2.750 5.396 1.00 0.00 C ATOM 8 OE1 GLU A 1 9.994 -3.843 5.717 1.00 0.00 O ATOM 9 OE2 GLU A 1 10.385 -1.665 6.087 1.00 0.00 O ATOM 0 H1 GLU A 1 9.994 -4.664 3.154 1.00 0.00 H new ATOM 0 H2 GLU A 1 10.279 -5.213 1.573 1.00 0.00 H new ATOM 0 H3 GLU A 1 11.575 -4.684 2.535 1.00 0.00 H new ATOM 0 HA GLU A 1 9.431 -3.128 1.291 1.00 0.00 H new ATOM 0 HB2 GLU A 1 10.698 -1.193 2.582 1.00 0.00 H new ATOM 0 HB3 GLU A 1 9.350 -2.046 3.308 1.00 0.00 H new ATOM 0 HG2 GLU A 1 11.735 -3.574 3.845 1.00 0.00 H new ATOM 0 HG3 GLU A 1 12.084 -1.900 4.228 1.00 0.00 H new ATOM 15 N CYS A 2 11.252 -3.234 -0.453 1.00 0.00 N ATOM 16 CA CYS A 2 12.207 -2.977 -1.517 1.00 0.00 C ATOM 17 C CYS A 2 12.773 -4.319 -1.987 1.00 0.00 C ATOM 18 O CYS A 2 13.969 -4.433 -2.254 1.00 0.00 O ATOM 19 CB CYS A 2 13.311 -2.018 -1.068 1.00 0.00 C ATOM 20 SG CYS A 2 14.448 -1.480 -2.396 1.00 0.00 S ATOM 0 H CYS A 2 10.411 -3.731 -0.746 1.00 0.00 H new ATOM 0 HA CYS A 2 11.705 -2.483 -2.349 1.00 0.00 H new ATOM 0 HB2 CYS A 2 12.848 -1.136 -0.626 1.00 0.00 H new ATOM 0 HB3 CYS A 2 13.894 -2.500 -0.283 1.00 0.00 H new ATOM 24 N GLU A 3 11.888 -5.301 -2.075 1.00 0.00 N ATOM 25 CA GLU A 3 12.286 -6.630 -2.508 1.00 0.00 C ATOM 26 C GLU A 3 11.121 -7.609 -2.351 1.00 0.00 C ATOM 27 O GLU A 3 11.094 -8.656 -2.996 1.00 0.00 O ATOM 28 CB GLU A 3 13.516 -7.114 -1.737 1.00 0.00 C ATOM 29 CG GLU A 3 14.341 -8.088 -2.579 1.00 0.00 C ATOM 30 CD GLU A 3 14.970 -7.380 -3.781 1.00 0.00 C ATOM 31 OE1 GLU A 3 15.435 -6.238 -3.653 1.00 0.00 O ATOM 32 OE2 GLU A 3 14.964 -8.059 -4.878 1.00 0.00 O ATOM 0 H GLU A 3 10.897 -5.203 -1.854 1.00 0.00 H new ATOM 0 HA GLU A 3 12.556 -6.581 -3.563 1.00 0.00 H new ATOM 0 HB2 GLU A 3 14.132 -6.260 -1.454 1.00 0.00 H new ATOM 0 HB3 GLU A 3 13.203 -7.601 -0.814 1.00 0.00 H new ATOM 0 HG2 GLU A 3 15.124 -8.532 -1.964 1.00 0.00 H new ATOM 0 HG3 GLU A 3 13.706 -8.903 -2.925 1.00 0.00 H new ATOM 38 N SER A 4 10.185 -7.235 -1.490 1.00 0.00 N ATOM 39 CA SER A 4 9.021 -8.067 -1.241 1.00 0.00 C ATOM 40 C SER A 4 8.417 -7.726 0.123 1.00 0.00 C ATOM 41 O SER A 4 7.296 -8.129 0.427 1.00 0.00 O ATOM 42 CB SER A 4 9.382 -9.552 -1.305 1.00 0.00 C ATOM 43 OG SER A 4 8.491 -10.352 -0.532 1.00 0.00 O ATOM 0 H SER A 4 10.210 -6.366 -0.956 1.00 0.00 H new ATOM 0 HA SER A 4 8.284 -7.866 -2.019 1.00 0.00 H new ATOM 0 HB2 SER A 4 9.361 -9.886 -2.342 1.00 0.00 H new ATOM 0 HB3 SER A 4 10.401 -9.693 -0.945 1.00 0.00 H new ATOM 0 HG SER A 4 7.776 -9.788 -0.169 1.00 0.00 H new ATOM 48 N GLY A 5 9.187 -6.987 0.908 1.00 0.00 N ATOM 49 CA GLY A 5 8.742 -6.587 2.232 1.00 0.00 C ATOM 50 C GLY A 5 7.843 -5.352 2.159 1.00 0.00 C ATOM 51 O GLY A 5 7.992 -4.524 1.262 1.00 0.00 O ATOM 0 H GLY A 5 10.117 -6.655 0.652 1.00 0.00 H new ATOM 0 HA2 GLY A 5 8.200 -7.408 2.701 1.00 0.00 H new ATOM 0 HA3 GLY A 5 9.606 -6.375 2.861 1.00 0.00 H new ATOM 55 N PRO A 6 6.905 -5.265 3.139 1.00 0.00 N ATOM 56 CA PRO A 6 5.982 -4.143 3.194 1.00 0.00 C ATOM 57 C PRO A 6 6.681 -2.882 3.703 1.00 0.00 C ATOM 58 O PRO A 6 7.701 -2.965 4.386 1.00 0.00 O ATOM 59 CB PRO A 6 4.855 -4.605 4.103 1.00 0.00 C ATOM 60 CG PRO A 6 5.411 -5.781 4.892 1.00 0.00 C ATOM 61 CD PRO A 6 6.698 -6.226 4.218 1.00 0.00 C ATOM 0 HA PRO A 6 5.597 -3.867 2.212 1.00 0.00 H new ATOM 0 HB2 PRO A 6 4.537 -3.803 4.769 1.00 0.00 H new ATOM 0 HB3 PRO A 6 3.982 -4.902 3.522 1.00 0.00 H new ATOM 0 HG2 PRO A 6 5.601 -5.492 5.926 1.00 0.00 H new ATOM 0 HG3 PRO A 6 4.691 -6.599 4.917 1.00 0.00 H new ATOM 0 HD2 PRO A 6 7.533 -6.221 4.918 1.00 0.00 H new ATOM 0 HD3 PRO A 6 6.612 -7.242 3.832 1.00 0.00 H new ATOM 66 N CYS A 7 6.105 -1.742 3.350 1.00 0.00 N ATOM 67 CA CYS A 7 6.661 -0.464 3.762 1.00 0.00 C ATOM 68 C CYS A 7 7.682 -0.022 2.712 1.00 0.00 C ATOM 69 O CYS A 7 8.868 0.106 3.010 1.00 0.00 O ATOM 70 CB CYS A 7 7.277 -0.539 5.161 1.00 0.00 C ATOM 71 SG CYS A 7 6.213 0.104 6.504 1.00 0.00 S ATOM 0 H CYS A 7 5.259 -1.677 2.784 1.00 0.00 H new ATOM 0 HA CYS A 7 5.864 0.277 3.827 1.00 0.00 H new ATOM 0 HB2 CYS A 7 7.524 -1.578 5.378 1.00 0.00 H new ATOM 0 HB3 CYS A 7 8.214 0.018 5.160 1.00 0.00 H new ATOM 75 N CYS A 8 7.184 0.197 1.504 1.00 0.00 N ATOM 76 CA CYS A 8 8.039 0.620 0.408 1.00 0.00 C ATOM 77 C CYS A 8 7.214 0.598 -0.881 1.00 0.00 C ATOM 78 O CYS A 8 7.013 -0.460 -1.474 1.00 0.00 O ATOM 79 CB CYS A 8 9.292 -0.250 0.298 1.00 0.00 C ATOM 80 SG CYS A 8 9.224 -1.533 -1.004 1.00 0.00 S ATOM 0 H CYS A 8 6.199 0.089 1.260 1.00 0.00 H new ATOM 0 HA CYS A 8 8.396 1.633 0.593 1.00 0.00 H new ATOM 0 HB2 CYS A 8 10.150 0.395 0.108 1.00 0.00 H new ATOM 0 HB3 CYS A 8 9.465 -0.736 1.258 1.00 0.00 H new ATOM 84 N ARG A 9 6.759 1.778 -1.275 1.00 0.00 N ATOM 85 CA ARG A 9 5.961 1.907 -2.483 1.00 0.00 C ATOM 86 C ARG A 9 6.714 1.325 -3.681 1.00 0.00 C ATOM 87 O ARG A 9 6.139 1.153 -4.756 1.00 0.00 O ATOM 88 CB ARG A 9 5.621 3.372 -2.765 1.00 0.00 C ATOM 89 CG ARG A 9 4.382 3.808 -1.981 1.00 0.00 C ATOM 90 CD ARG A 9 4.750 4.209 -0.551 1.00 0.00 C ATOM 91 NE ARG A 9 5.648 5.386 -0.571 1.00 0.00 N ATOM 92 CZ ARG A 9 5.337 6.565 -1.148 1.00 0.00 C ATOM 93 NH1 ARG A 9 4.146 6.737 -1.760 1.00 0.00 N ATOM 94 NH2 ARG A 9 6.216 7.550 -1.106 1.00 0.00 N ATOM 0 H ARG A 9 6.927 2.653 -0.779 1.00 0.00 H new ATOM 0 HA ARG A 9 5.034 1.354 -2.329 1.00 0.00 H new ATOM 0 HB2 ARG A 9 6.467 4.004 -2.495 1.00 0.00 H new ATOM 0 HB3 ARG A 9 5.448 3.510 -3.832 1.00 0.00 H new ATOM 0 HG2 ARG A 9 3.905 4.648 -2.486 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.657 2.995 -1.959 1.00 0.00 H new ATOM 0 HD2 ARG A 9 3.847 4.439 0.015 1.00 0.00 H new ATOM 0 HD3 ARG A 9 5.239 3.376 -0.045 1.00 0.00 H new ATOM 0 HE ARG A 9 6.559 5.300 -0.120 1.00 0.00 H new ATOM 0 HH11 ARG A 9 3.472 5.972 -1.789 1.00 0.00 H new ATOM 0 HH12 ARG A 9 3.920 7.632 -2.193 1.00 0.00 H new ATOM 0 HH21 ARG A 9 7.114 7.413 -0.642 1.00 0.00 H new ATOM 0 HH22 ARG A 9 5.997 8.448 -1.537 1.00 0.00 H new ATOM 104 N ASN A 10 7.987 1.038 -3.457 1.00 0.00 N ATOM 105 CA ASN A 10 8.824 0.478 -4.505 1.00 0.00 C ATOM 106 C ASN A 10 10.250 0.307 -3.977 1.00 0.00 C ATOM 107 O ASN A 10 10.953 -0.624 -4.365 1.00 0.00 O ATOM 108 CB ASN A 10 8.878 1.406 -5.720 1.00 0.00 C ATOM 109 CG ASN A 10 9.465 2.768 -5.344 1.00 0.00 C ATOM 110 OD1 ASN A 10 8.609 3.573 -4.721 1.00 0.00 O flip ATOM 111 ND2 ASN A 10 10.618 3.068 -5.602 1.00 0.00 N flip ATOM 0 H ASN A 10 8.460 1.183 -2.565 1.00 0.00 H new ATOM 0 HA ASN A 10 8.398 -0.481 -4.801 1.00 0.00 H new ATOM 0 HB2 ASN A 10 9.482 0.950 -6.504 1.00 0.00 H new ATOM 0 HB3 ASN A 10 7.875 1.538 -6.126 1.00 0.00 H new ATOM 0 HD21 ASN A 10 11.223 2.402 -6.083 1.00 0.00 H new ATOM 0 HD22 ASN A 10 10.978 3.985 -5.337 1.00 0.00 H new ATOM 117 N CYS A 11 10.635 1.222 -3.098 1.00 0.00 N ATOM 118 CA CYS A 11 11.964 1.183 -2.512 1.00 0.00 C ATOM 119 C CYS A 11 12.233 2.534 -1.845 1.00 0.00 C ATOM 120 O CYS A 11 13.350 3.048 -1.904 1.00 0.00 O ATOM 121 CB CYS A 11 13.031 0.839 -3.553 1.00 0.00 C ATOM 122 SG CYS A 11 14.586 0.165 -2.863 1.00 0.00 S ATOM 0 H CYS A 11 10.050 1.994 -2.778 1.00 0.00 H new ATOM 0 HA CYS A 11 12.012 0.392 -1.764 1.00 0.00 H new ATOM 0 HB2 CYS A 11 12.616 0.113 -4.252 1.00 0.00 H new ATOM 0 HB3 CYS A 11 13.263 1.737 -4.126 1.00 0.00 H new ATOM 126 N LYS A 12 11.192 3.070 -1.226 1.00 0.00 N ATOM 127 CA LYS A 12 11.302 4.351 -0.548 1.00 0.00 C ATOM 128 C LYS A 12 10.328 4.385 0.632 1.00 0.00 C ATOM 129 O LYS A 12 10.625 4.973 1.670 1.00 0.00 O ATOM 130 CB LYS A 12 11.108 5.500 -1.539 1.00 0.00 C ATOM 131 CG LYS A 12 12.314 5.630 -2.471 1.00 0.00 C ATOM 132 CD LYS A 12 13.549 6.111 -1.706 1.00 0.00 C ATOM 133 CE LYS A 12 14.430 6.997 -2.589 1.00 0.00 C ATOM 134 NZ LYS A 12 15.816 7.027 -2.072 1.00 0.00 N ATOM 0 H LYS A 12 10.268 2.641 -1.179 1.00 0.00 H new ATOM 0 HA LYS A 12 12.304 4.480 -0.138 1.00 0.00 H new ATOM 0 HB2 LYS A 12 10.206 5.329 -2.127 1.00 0.00 H new ATOM 0 HB3 LYS A 12 10.962 6.433 -0.995 1.00 0.00 H new ATOM 0 HG2 LYS A 12 12.523 4.667 -2.938 1.00 0.00 H new ATOM 0 HG3 LYS A 12 12.084 6.330 -3.274 1.00 0.00 H new ATOM 0 HD2 LYS A 12 13.239 6.667 -0.821 1.00 0.00 H new ATOM 0 HD3 LYS A 12 14.123 5.252 -1.358 1.00 0.00 H new ATOM 0 HE2 LYS A 12 14.425 6.621 -3.612 1.00 0.00 H new ATOM 0 HE3 LYS A 12 14.025 8.008 -2.619 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 16.401 7.633 -2.682 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 15.817 7.407 -1.104 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 16.205 6.063 -2.066 1.00 0.00 H new ATOM 143 N PHE A 13 9.184 3.745 0.432 1.00 0.00 N ATOM 144 CA PHE A 13 8.165 3.695 1.465 1.00 0.00 C ATOM 145 C PHE A 13 7.590 5.086 1.737 1.00 0.00 C ATOM 146 O PHE A 13 8.252 6.093 1.495 1.00 0.00 O ATOM 147 CB PHE A 13 8.841 3.178 2.737 1.00 0.00 C ATOM 148 CG PHE A 13 8.342 3.842 4.021 1.00 0.00 C ATOM 149 CD1 PHE A 13 7.095 3.566 4.489 1.00 0.00 C ATOM 150 CD2 PHE A 13 9.145 4.708 4.696 1.00 0.00 C ATOM 151 CE1 PHE A 13 6.630 4.182 5.680 1.00 0.00 C ATOM 152 CE2 PHE A 13 8.681 5.324 5.889 1.00 0.00 C ATOM 153 CZ PHE A 13 7.434 5.047 6.356 1.00 0.00 C ATOM 0 H PHE A 13 8.942 3.257 -0.430 1.00 0.00 H new ATOM 0 HA PHE A 13 7.347 3.049 1.148 1.00 0.00 H new ATOM 0 HB2 PHE A 13 8.680 2.102 2.810 1.00 0.00 H new ATOM 0 HB3 PHE A 13 9.917 3.334 2.654 1.00 0.00 H new ATOM 0 HD1 PHE A 13 6.458 2.877 3.954 1.00 0.00 H new ATOM 0 HD2 PHE A 13 10.135 4.927 4.325 1.00 0.00 H new ATOM 0 HE1 PHE A 13 5.639 3.964 6.050 1.00 0.00 H new ATOM 0 HE2 PHE A 13 9.318 6.012 6.425 1.00 0.00 H new ATOM 0 HZ PHE A 13 7.082 5.514 7.264 1.00 0.00 H new ATOM 162 N LEU A 14 6.363 5.098 2.237 1.00 0.00 N ATOM 163 CA LEU A 14 5.692 6.349 2.545 1.00 0.00 C ATOM 164 C LEU A 14 5.565 6.496 4.062 1.00 0.00 C ATOM 165 O LEU A 14 6.523 6.872 4.735 1.00 0.00 O ATOM 166 CB LEU A 14 4.355 6.436 1.805 1.00 0.00 C ATOM 167 CG LEU A 14 3.816 7.846 1.556 1.00 0.00 C ATOM 168 CD1 LEU A 14 2.832 8.258 2.652 1.00 0.00 C ATOM 169 CD2 LEU A 14 4.961 8.851 1.406 1.00 0.00 C ATOM 0 H LEU A 14 5.816 4.261 2.437 1.00 0.00 H new ATOM 0 HA LEU A 14 6.282 7.194 2.191 1.00 0.00 H new ATOM 0 HB2 LEU A 14 4.462 5.934 0.843 1.00 0.00 H new ATOM 0 HB3 LEU A 14 3.611 5.879 2.374 1.00 0.00 H new ATOM 0 HG LEU A 14 3.266 7.841 0.615 1.00 0.00 H new ATOM 0 HD11 LEU A 14 2.464 9.264 2.451 1.00 0.00 H new ATOM 0 HD12 LEU A 14 1.994 7.562 2.669 1.00 0.00 H new ATOM 0 HD13 LEU A 14 3.336 8.242 3.618 1.00 0.00 H new ATOM 0 HD21 LEU A 14 4.551 9.846 1.230 1.00 0.00 H new ATOM 0 HD22 LEU A 14 5.558 8.861 2.318 1.00 0.00 H new ATOM 0 HD23 LEU A 14 5.590 8.563 0.563 1.00 0.00 H new ATOM 180 N LYS A 15 4.375 6.190 4.557 1.00 0.00 N ATOM 181 CA LYS A 15 4.110 6.282 5.982 1.00 0.00 C ATOM 182 C LYS A 15 2.811 5.540 6.306 1.00 0.00 C ATOM 183 O LYS A 15 1.765 6.162 6.480 1.00 0.00 O ATOM 184 CB LYS A 15 4.112 7.744 6.433 1.00 0.00 C ATOM 185 CG LYS A 15 4.219 8.688 5.234 1.00 0.00 C ATOM 186 CD LYS A 15 5.341 9.709 5.438 1.00 0.00 C ATOM 187 CE LYS A 15 5.293 10.798 4.364 1.00 0.00 C ATOM 188 NZ LYS A 15 6.568 10.845 3.616 1.00 0.00 N ATOM 0 H LYS A 15 3.583 5.878 3.996 1.00 0.00 H new ATOM 0 HA LYS A 15 4.904 5.796 6.549 1.00 0.00 H new ATOM 0 HB2 LYS A 15 3.199 7.958 6.988 1.00 0.00 H new ATOM 0 HB3 LYS A 15 4.946 7.917 7.112 1.00 0.00 H new ATOM 0 HG2 LYS A 15 4.407 8.111 4.328 1.00 0.00 H new ATOM 0 HG3 LYS A 15 3.272 9.207 5.090 1.00 0.00 H new ATOM 0 HD2 LYS A 15 5.250 10.162 6.425 1.00 0.00 H new ATOM 0 HD3 LYS A 15 6.307 9.205 5.407 1.00 0.00 H new ATOM 0 HE2 LYS A 15 4.469 10.604 3.678 1.00 0.00 H new ATOM 0 HE3 LYS A 15 5.101 11.766 4.827 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 6.393 11.198 2.654 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 7.233 11.480 4.102 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 6.976 9.890 3.565 1.00 0.00 H new ATOM 197 N GLU A 16 2.922 4.223 6.376 1.00 0.00 N ATOM 198 CA GLU A 16 1.771 3.389 6.674 1.00 0.00 C ATOM 199 C GLU A 16 0.476 4.156 6.402 1.00 0.00 C ATOM 200 O GLU A 16 0.109 5.053 7.160 1.00 0.00 O ATOM 201 CB GLU A 16 1.817 2.888 8.120 1.00 0.00 C ATOM 202 CG GLU A 16 2.852 1.774 8.280 1.00 0.00 C ATOM 203 CD GLU A 16 2.880 1.256 9.720 1.00 0.00 C ATOM 204 OE1 GLU A 16 3.237 2.004 10.641 1.00 0.00 O ATOM 205 OE2 GLU A 16 2.514 0.027 9.865 1.00 0.00 O ATOM 0 H GLU A 16 3.793 3.712 6.231 1.00 0.00 H new ATOM 0 HA GLU A 16 1.799 2.517 6.020 1.00 0.00 H new ATOM 0 HB2 GLU A 16 2.061 3.714 8.788 1.00 0.00 H new ATOM 0 HB3 GLU A 16 0.833 2.521 8.413 1.00 0.00 H new ATOM 0 HG2 GLU A 16 2.619 0.955 7.599 1.00 0.00 H new ATOM 0 HG3 GLU A 16 3.839 2.147 8.004 1.00 0.00 H new ATOM 211 N GLY A 17 -0.182 3.777 5.316 1.00 0.00 N ATOM 212 CA GLY A 17 -1.429 4.419 4.933 1.00 0.00 C ATOM 213 C GLY A 17 -1.448 4.728 3.435 1.00 0.00 C ATOM 214 O GLY A 17 -2.391 5.342 2.936 1.00 0.00 O ATOM 0 H GLY A 17 0.125 3.033 4.689 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -2.268 3.771 5.185 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.557 5.341 5.500 1.00 0.00 H new ATOM 218 N THR A 18 -0.396 4.290 2.758 1.00 0.00 N ATOM 219 CA THR A 18 -0.281 4.513 1.327 1.00 0.00 C ATOM 220 C THR A 18 -1.338 3.703 0.574 1.00 0.00 C ATOM 221 O THR A 18 -1.579 3.937 -0.609 1.00 0.00 O ATOM 222 CB THR A 18 1.152 4.178 0.911 1.00 0.00 C ATOM 223 OG1 THR A 18 1.875 4.156 2.138 1.00 0.00 O ATOM 224 CG2 THR A 18 1.809 5.305 0.112 1.00 0.00 C ATOM 0 H THR A 18 0.384 3.782 3.174 1.00 0.00 H new ATOM 0 HA THR A 18 -0.474 5.555 1.072 1.00 0.00 H new ATOM 0 HB THR A 18 1.152 3.264 0.317 1.00 0.00 H new ATOM 0 HG1 THR A 18 2.777 3.806 1.980 1.00 0.00 H new ATOM 0 HG21 THR A 18 2.825 5.015 -0.158 1.00 0.00 H new ATOM 0 HG22 THR A 18 1.232 5.493 -0.794 1.00 0.00 H new ATOM 0 HG23 THR A 18 1.839 6.211 0.718 1.00 0.00 H new ATOM 232 N ILE A 19 -1.941 2.767 1.291 1.00 0.00 N ATOM 233 CA ILE A 19 -2.967 1.920 0.706 1.00 0.00 C ATOM 234 C ILE A 19 -2.648 1.689 -0.773 1.00 0.00 C ATOM 235 O ILE A 19 -2.174 2.593 -1.458 1.00 0.00 O ATOM 236 CB ILE A 19 -4.355 2.514 0.949 1.00 0.00 C ATOM 237 CG1 ILE A 19 -5.364 1.992 -0.076 1.00 0.00 C ATOM 238 CG2 ILE A 19 -4.301 4.043 0.973 1.00 0.00 C ATOM 239 CD1 ILE A 19 -5.963 3.141 -0.890 1.00 0.00 C ATOM 0 H ILE A 19 -1.739 2.576 2.272 1.00 0.00 H new ATOM 0 HA ILE A 19 -2.975 0.943 1.188 1.00 0.00 H new ATOM 0 HB ILE A 19 -4.697 2.188 1.931 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -4.875 1.284 -0.745 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -6.160 1.450 0.435 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -5.301 4.440 1.147 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -3.636 4.371 1.772 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -3.927 4.409 0.017 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -6.677 2.743 -1.611 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -6.472 3.834 -0.221 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -5.167 3.666 -1.419 1.00 0.00 H new ATOM 250 N CYS A 20 -2.923 0.472 -1.221 1.00 0.00 N ATOM 251 CA CYS A 20 -2.672 0.111 -2.605 1.00 0.00 C ATOM 252 C CYS A 20 -3.648 0.888 -3.490 1.00 0.00 C ATOM 253 O CYS A 20 -3.371 2.022 -3.878 1.00 0.00 O ATOM 254 CB CYS A 20 -2.781 -1.400 -2.824 1.00 0.00 C ATOM 255 SG CYS A 20 -3.067 -1.905 -4.560 1.00 0.00 S ATOM 0 H CYS A 20 -3.317 -0.275 -0.650 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.650 0.378 -2.873 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.864 -1.871 -2.469 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.595 -1.784 -2.210 1.00 0.00 H new ATOM 259 N LYS A 21 -4.770 0.247 -3.782 1.00 0.00 N ATOM 260 CA LYS A 21 -5.789 0.865 -4.615 1.00 0.00 C ATOM 261 C LYS A 21 -7.056 1.083 -3.784 1.00 0.00 C ATOM 262 O LYS A 21 -7.556 0.153 -3.153 1.00 0.00 O ATOM 263 CB LYS A 21 -6.019 0.039 -5.882 1.00 0.00 C ATOM 264 CG LYS A 21 -4.793 0.084 -6.796 1.00 0.00 C ATOM 265 CD LYS A 21 -4.895 -0.967 -7.902 1.00 0.00 C ATOM 266 CE LYS A 21 -4.944 -0.308 -9.282 1.00 0.00 C ATOM 267 NZ LYS A 21 -6.343 -0.030 -9.675 1.00 0.00 N ATOM 0 H LYS A 21 -4.996 -0.693 -3.457 1.00 0.00 H new ATOM 0 HA LYS A 21 -5.459 1.846 -4.958 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -6.238 -0.994 -5.612 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -6.889 0.420 -6.416 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -4.702 1.076 -7.239 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -3.891 -0.087 -6.209 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -4.041 -1.642 -7.847 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -5.789 -1.572 -7.752 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -4.373 0.620 -9.269 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -4.476 -0.960 -10.019 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -6.358 0.417 -10.614 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -6.878 -0.921 -9.708 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -6.778 0.610 -8.980 1.00 0.00 H new ATOM 276 N ARG A 22 -7.536 2.318 -3.811 1.00 0.00 N ATOM 277 CA ARG A 22 -8.735 2.670 -3.069 1.00 0.00 C ATOM 278 C ARG A 22 -9.952 1.949 -3.652 1.00 0.00 C ATOM 279 O ARG A 22 -10.909 2.589 -4.086 1.00 0.00 O ATOM 280 CB ARG A 22 -8.981 4.179 -3.103 1.00 0.00 C ATOM 281 CG ARG A 22 -10.177 4.561 -2.228 1.00 0.00 C ATOM 282 CD ARG A 22 -10.365 3.557 -1.089 1.00 0.00 C ATOM 283 NE ARG A 22 -9.207 3.612 -0.169 1.00 0.00 N ATOM 284 CZ ARG A 22 -9.147 4.402 0.924 1.00 0.00 C ATOM 285 NH1 ARG A 22 -10.181 5.209 1.245 1.00 0.00 N ATOM 286 NH2 ARG A 22 -8.062 4.372 1.677 1.00 0.00 N ATOM 0 H ARG A 22 -7.117 3.087 -4.334 1.00 0.00 H new ATOM 0 HA ARG A 22 -8.586 2.361 -2.034 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -8.091 4.704 -2.757 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -9.160 4.499 -4.130 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -10.027 5.559 -1.817 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -11.080 4.599 -2.837 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -11.283 3.780 -0.545 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -10.471 2.551 -1.494 1.00 0.00 H new ATOM 0 HE ARG A 22 -8.405 3.016 -0.373 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -11.016 5.225 0.660 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -10.127 5.803 2.073 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -7.286 3.758 1.429 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -8.000 4.963 2.506 1.00 0.00 H new ATOM 296 N ALA A 23 -9.876 0.626 -3.643 1.00 0.00 N ATOM 297 CA ALA A 23 -10.960 -0.189 -4.166 1.00 0.00 C ATOM 298 C ALA A 23 -12.298 0.476 -3.836 1.00 0.00 C ATOM 299 O ALA A 23 -13.169 0.584 -4.697 1.00 0.00 O ATOM 300 CB ALA A 23 -10.856 -1.605 -3.594 1.00 0.00 C ATOM 0 H ALA A 23 -9.081 0.098 -3.282 1.00 0.00 H new ATOM 0 HA ALA A 23 -10.891 -0.269 -5.251 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -11.669 -2.216 -3.986 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -9.901 -2.044 -3.881 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -10.924 -1.564 -2.507 1.00 0.00 H new ATOM 306 N ARG A 24 -12.418 0.904 -2.588 1.00 0.00 N ATOM 307 CA ARG A 24 -13.634 1.556 -2.134 1.00 0.00 C ATOM 308 C ARG A 24 -14.043 2.659 -3.114 1.00 0.00 C ATOM 309 O ARG A 24 -15.175 3.137 -3.078 1.00 0.00 O ATOM 310 CB ARG A 24 -13.448 2.163 -0.742 1.00 0.00 C ATOM 311 CG ARG A 24 -14.047 1.257 0.335 1.00 0.00 C ATOM 312 CD ARG A 24 -13.526 1.638 1.723 1.00 0.00 C ATOM 313 NE ARG A 24 -12.051 1.527 1.758 1.00 0.00 N ATOM 314 CZ ARG A 24 -11.310 1.648 2.880 1.00 0.00 C ATOM 315 NH1 ARG A 24 -11.901 1.884 4.070 1.00 0.00 N ATOM 316 NH2 ARG A 24 -9.998 1.533 2.795 1.00 0.00 N ATOM 0 H ARG A 24 -11.693 0.812 -1.877 1.00 0.00 H new ATOM 0 HA ARG A 24 -14.417 0.799 -2.086 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -12.386 2.314 -0.546 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -13.922 3.144 -0.703 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -15.134 1.334 0.317 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -13.797 0.218 0.121 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -13.828 2.656 1.967 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -13.966 0.986 2.477 1.00 0.00 H new ATOM 0 HE ARG A 24 -11.564 1.348 0.880 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -12.916 1.972 4.127 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -11.333 1.974 4.913 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -9.559 1.355 1.892 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -9.423 1.622 3.633 1.00 0.00 H new ATOM 326 N GLY A 25 -13.098 3.029 -3.965 1.00 0.00 N ATOM 327 CA GLY A 25 -13.345 4.066 -4.952 1.00 0.00 C ATOM 328 C GLY A 25 -12.330 3.989 -6.094 1.00 0.00 C ATOM 329 O GLY A 25 -12.686 4.154 -7.260 1.00 0.00 O ATOM 0 H GLY A 25 -12.160 2.629 -3.992 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -14.354 3.961 -5.350 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -13.290 5.046 -4.477 1.00 0.00 H new ATOM 333 N ASP A 26 -11.084 3.739 -5.719 1.00 0.00 N ATOM 334 CA ASP A 26 -10.013 3.640 -6.697 1.00 0.00 C ATOM 335 C ASP A 26 -8.748 3.121 -6.011 1.00 0.00 C ATOM 336 O ASP A 26 -8.645 1.934 -5.706 1.00 0.00 O ATOM 337 CB ASP A 26 -9.695 5.006 -7.307 1.00 0.00 C ATOM 338 CG ASP A 26 -8.448 5.044 -8.193 1.00 0.00 C ATOM 339 OD1 ASP A 26 -8.342 4.300 -9.180 1.00 0.00 O ATOM 340 OD2 ASP A 26 -7.547 5.893 -7.830 1.00 0.00 O ATOM 0 H ASP A 26 -10.792 3.602 -4.751 1.00 0.00 H new ATOM 0 HA ASP A 26 -10.338 2.961 -7.485 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -10.552 5.332 -7.897 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -9.571 5.728 -6.500 1.00 0.00 H new ATOM 345 N ASP A 27 -7.816 4.037 -5.789 1.00 0.00 N ATOM 346 CA ASP A 27 -6.562 3.687 -5.145 1.00 0.00 C ATOM 347 C ASP A 27 -5.876 4.961 -4.648 1.00 0.00 C ATOM 348 O ASP A 27 -5.998 6.017 -5.266 1.00 0.00 O ATOM 349 CB ASP A 27 -5.614 2.992 -6.125 1.00 0.00 C ATOM 350 CG ASP A 27 -4.726 3.931 -6.942 1.00 0.00 C ATOM 351 OD1 ASP A 27 -5.211 4.885 -7.569 1.00 0.00 O ATOM 352 OD2 ASP A 27 -3.467 3.649 -6.917 1.00 0.00 O ATOM 0 H ASP A 27 -7.905 5.021 -6.044 1.00 0.00 H new ATOM 0 HA ASP A 27 -6.785 3.012 -4.318 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -4.976 2.308 -5.566 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -6.206 2.387 -6.812 1.00 0.00 H new ATOM 357 N MET A 28 -5.171 4.820 -3.535 1.00 0.00 N ATOM 358 CA MET A 28 -4.466 5.946 -2.948 1.00 0.00 C ATOM 359 C MET A 28 -2.975 5.896 -3.287 1.00 0.00 C ATOM 360 O MET A 28 -2.483 6.719 -4.058 1.00 0.00 O ATOM 361 CB MET A 28 -4.645 5.924 -1.429 1.00 0.00 C ATOM 362 CG MET A 28 -6.128 5.882 -1.051 1.00 0.00 C ATOM 363 SD MET A 28 -6.894 7.453 -1.414 1.00 0.00 S ATOM 364 CE MET A 28 -6.457 8.360 0.060 1.00 0.00 C ATOM 0 H MET A 28 -5.073 3.942 -3.024 1.00 0.00 H new ATOM 0 HA MET A 28 -4.882 6.866 -3.359 1.00 0.00 H new ATOM 0 HB2 MET A 28 -4.135 5.056 -1.012 1.00 0.00 H new ATOM 0 HB3 MET A 28 -4.180 6.807 -0.992 1.00 0.00 H new ATOM 0 HG2 MET A 28 -6.630 5.087 -1.602 1.00 0.00 H new ATOM 0 HG3 MET A 28 -6.235 5.652 0.009 1.00 0.00 H new ATOM 0 HE1 MET A 28 -7.355 8.560 0.644 1.00 0.00 H new ATOM 0 HE2 MET A 28 -5.760 7.771 0.656 1.00 0.00 H new ATOM 0 HE3 MET A 28 -5.989 9.304 -0.219 1.00 0.00 H new ATOM 372 N ASP A 29 -2.298 4.924 -2.694 1.00 0.00 N ATOM 373 CA ASP A 29 -0.872 4.758 -2.925 1.00 0.00 C ATOM 374 C ASP A 29 -0.494 3.291 -2.707 1.00 0.00 C ATOM 375 O ASP A 29 -1.077 2.398 -3.319 1.00 0.00 O ATOM 376 CB ASP A 29 -0.054 5.607 -1.950 1.00 0.00 C ATOM 377 CG ASP A 29 -0.365 7.105 -1.980 1.00 0.00 C ATOM 378 OD1 ASP A 29 -0.556 7.697 -3.053 1.00 0.00 O ATOM 379 OD2 ASP A 29 -0.408 7.675 -0.823 1.00 0.00 O ATOM 0 H ASP A 29 -2.709 4.244 -2.055 1.00 0.00 H new ATOM 0 HA ASP A 29 -0.656 5.073 -3.946 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -0.223 5.236 -0.939 1.00 0.00 H new ATOM 0 HB3 ASP A 29 1.005 5.466 -2.169 1.00 0.00 H new ATOM 384 N ASP A 30 0.482 3.088 -1.834 1.00 0.00 N ATOM 385 CA ASP A 30 0.945 1.746 -1.527 1.00 0.00 C ATOM 386 C ASP A 30 1.781 1.780 -0.246 1.00 0.00 C ATOM 387 O ASP A 30 2.843 2.398 -0.209 1.00 0.00 O ATOM 388 CB ASP A 30 1.826 1.197 -2.651 1.00 0.00 C ATOM 389 CG ASP A 30 2.433 2.257 -3.573 1.00 0.00 C ATOM 390 OD1 ASP A 30 2.227 3.465 -3.380 1.00 0.00 O ATOM 391 OD2 ASP A 30 3.154 1.794 -4.536 1.00 0.00 O ATOM 0 H ASP A 30 0.965 3.831 -1.329 1.00 0.00 H new ATOM 0 HA ASP A 30 0.070 1.107 -1.409 1.00 0.00 H new ATOM 0 HB2 ASP A 30 2.635 0.616 -2.208 1.00 0.00 H new ATOM 0 HB3 ASP A 30 1.233 0.509 -3.254 1.00 0.00 H new ATOM 396 N TYR A 31 1.269 1.106 0.774 1.00 0.00 N ATOM 397 CA TYR A 31 1.956 1.050 2.054 1.00 0.00 C ATOM 398 C TYR A 31 2.342 -0.387 2.407 1.00 0.00 C ATOM 399 O TYR A 31 2.063 -1.314 1.647 1.00 0.00 O ATOM 400 CB TYR A 31 0.955 1.566 3.091 1.00 0.00 C ATOM 401 CG TYR A 31 0.432 0.488 4.040 1.00 0.00 C ATOM 402 CD1 TYR A 31 -0.354 -0.538 3.555 1.00 0.00 C ATOM 403 CD2 TYR A 31 0.746 0.539 5.383 1.00 0.00 C ATOM 404 CE1 TYR A 31 -0.846 -1.553 4.450 1.00 0.00 C ATOM 405 CE2 TYR A 31 0.253 -0.476 6.278 1.00 0.00 C ATOM 406 CZ TYR A 31 -0.519 -1.472 5.767 1.00 0.00 C ATOM 407 OH TYR A 31 -0.984 -2.431 6.611 1.00 0.00 O ATOM 0 H TYR A 31 0.387 0.594 0.740 1.00 0.00 H new ATOM 0 HA TYR A 31 2.871 1.641 2.025 1.00 0.00 H new ATOM 0 HB2 TYR A 31 1.428 2.353 3.678 1.00 0.00 H new ATOM 0 HB3 TYR A 31 0.111 2.019 2.572 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -0.600 -0.579 2.504 1.00 0.00 H new ATOM 0 HD2 TYR A 31 1.362 1.341 5.763 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -1.461 -2.361 4.083 1.00 0.00 H new ATOM 0 HE2 TYR A 31 0.491 -0.447 7.331 1.00 0.00 H new ATOM 0 HH TYR A 31 -1.703 -2.933 6.172 1.00 0.00 H new ATOM 416 N CYS A 32 2.978 -0.529 3.560 1.00 0.00 N ATOM 417 CA CYS A 32 3.407 -1.837 4.024 1.00 0.00 C ATOM 418 C CYS A 32 2.227 -2.505 4.735 1.00 0.00 C ATOM 419 O CYS A 32 1.786 -2.039 5.784 1.00 0.00 O ATOM 420 CB CYS A 32 4.638 -1.744 4.927 1.00 0.00 C ATOM 421 SG CYS A 32 4.434 -0.668 6.393 1.00 0.00 S ATOM 0 H CYS A 32 3.207 0.242 4.188 1.00 0.00 H new ATOM 0 HA CYS A 32 3.710 -2.445 3.172 1.00 0.00 H new ATOM 0 HB2 CYS A 32 4.901 -2.747 5.263 1.00 0.00 H new ATOM 0 HB3 CYS A 32 5.477 -1.375 4.337 1.00 0.00 H new ATOM 425 N ASN A 33 1.750 -3.586 4.134 1.00 0.00 N ATOM 426 CA ASN A 33 0.630 -4.321 4.696 1.00 0.00 C ATOM 427 C ASN A 33 1.159 -5.400 5.645 1.00 0.00 C ATOM 428 O ASN A 33 0.431 -6.322 6.009 1.00 0.00 O ATOM 429 CB ASN A 33 -0.181 -5.013 3.600 1.00 0.00 C ATOM 430 CG ASN A 33 0.639 -6.114 2.923 1.00 0.00 C ATOM 431 OD1 ASN A 33 1.836 -6.243 3.121 1.00 0.00 O ATOM 432 ND2 ASN A 33 -0.070 -6.897 2.115 1.00 0.00 N ATOM 0 H ASN A 33 2.119 -3.970 3.264 1.00 0.00 H new ATOM 0 HA ASN A 33 -0.008 -3.612 5.223 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -1.087 -5.441 4.029 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -0.495 -4.280 2.857 1.00 0.00 H new ATOM 0 HD21 ASN A 33 0.386 -7.661 1.616 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -1.070 -6.734 1.994 1.00 0.00 H new ATOM 438 N GLY A 34 2.422 -5.248 6.016 1.00 0.00 N ATOM 439 CA GLY A 34 3.057 -6.197 6.915 1.00 0.00 C ATOM 440 C GLY A 34 3.364 -7.512 6.195 1.00 0.00 C ATOM 441 O GLY A 34 3.735 -8.498 6.830 1.00 0.00 O ATOM 0 H GLY A 34 3.023 -4.482 5.711 1.00 0.00 H new ATOM 0 HA2 GLY A 34 3.979 -5.770 7.309 1.00 0.00 H new ATOM 0 HA3 GLY A 34 2.405 -6.388 7.767 1.00 0.00 H new ATOM 445 N LYS A 35 3.197 -7.484 4.881 1.00 0.00 N ATOM 446 CA LYS A 35 3.453 -8.660 4.069 1.00 0.00 C ATOM 447 C LYS A 35 4.366 -8.282 2.902 1.00 0.00 C ATOM 448 O LYS A 35 5.318 -8.997 2.596 1.00 0.00 O ATOM 449 CB LYS A 35 2.136 -9.308 3.635 1.00 0.00 C ATOM 450 CG LYS A 35 2.359 -10.750 3.174 1.00 0.00 C ATOM 451 CD LYS A 35 1.439 -11.714 3.926 1.00 0.00 C ATOM 452 CE LYS A 35 0.205 -12.057 3.090 1.00 0.00 C ATOM 453 NZ LYS A 35 -0.828 -11.008 3.236 1.00 0.00 N ATOM 0 H LYS A 35 2.887 -6.664 4.359 1.00 0.00 H new ATOM 0 HA LYS A 35 3.978 -9.417 4.651 1.00 0.00 H new ATOM 0 HB2 LYS A 35 1.429 -9.293 4.464 1.00 0.00 H new ATOM 0 HB3 LYS A 35 1.691 -8.729 2.826 1.00 0.00 H new ATOM 0 HG2 LYS A 35 2.174 -10.826 2.103 1.00 0.00 H new ATOM 0 HG3 LYS A 35 3.399 -11.031 3.338 1.00 0.00 H new ATOM 0 HD2 LYS A 35 1.983 -12.627 4.169 1.00 0.00 H new ATOM 0 HD3 LYS A 35 1.130 -11.266 4.870 1.00 0.00 H new ATOM 0 HE2 LYS A 35 0.485 -12.156 2.041 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -0.199 -13.019 3.405 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -1.659 -11.257 2.662 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -1.107 -10.933 4.235 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -0.445 -10.096 2.914 1.00 0.00 H new ATOM 462 N THR A 36 4.043 -7.156 2.281 1.00 0.00 N ATOM 463 CA THR A 36 4.823 -6.673 1.154 1.00 0.00 C ATOM 464 C THR A 36 4.630 -5.166 0.980 1.00 0.00 C ATOM 465 O THR A 36 3.820 -4.555 1.675 1.00 0.00 O ATOM 466 CB THR A 36 4.423 -7.484 -0.080 1.00 0.00 C ATOM 467 OG1 THR A 36 5.060 -8.745 0.110 1.00 0.00 O ATOM 468 CG2 THR A 36 5.048 -6.941 -1.367 1.00 0.00 C ATOM 0 H THR A 36 3.252 -6.565 2.537 1.00 0.00 H new ATOM 0 HA THR A 36 5.891 -6.815 1.321 1.00 0.00 H new ATOM 0 HB THR A 36 3.337 -7.484 -0.176 1.00 0.00 H new ATOM 0 HG1 THR A 36 5.736 -8.667 0.815 1.00 0.00 H new ATOM 0 HG21 THR A 36 4.731 -7.553 -2.212 1.00 0.00 H new ATOM 0 HG22 THR A 36 4.724 -5.912 -1.523 1.00 0.00 H new ATOM 0 HG23 THR A 36 6.134 -6.971 -1.284 1.00 0.00 H new ATOM 476 N CYS A 37 5.388 -4.609 0.047 1.00 0.00 N ATOM 477 CA CYS A 37 5.312 -3.184 -0.228 1.00 0.00 C ATOM 478 C CYS A 37 5.107 -2.996 -1.733 1.00 0.00 C ATOM 479 O CYS A 37 6.047 -3.136 -2.513 1.00 0.00 O ATOM 480 CB CYS A 37 6.551 -2.442 0.276 1.00 0.00 C ATOM 481 SG CYS A 37 8.075 -2.750 -0.689 1.00 0.00 S ATOM 0 H CYS A 37 6.058 -5.119 -0.528 1.00 0.00 H new ATOM 0 HA CYS A 37 4.468 -2.752 0.310 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.344 -1.372 0.270 1.00 0.00 H new ATOM 0 HB3 CYS A 37 6.731 -2.726 1.313 1.00 0.00 H new ATOM 485 N ASP A 38 3.871 -2.680 -2.095 1.00 0.00 N ATOM 486 CA ASP A 38 3.531 -2.471 -3.492 1.00 0.00 C ATOM 487 C ASP A 38 2.041 -2.145 -3.606 1.00 0.00 C ATOM 488 O ASP A 38 1.370 -2.603 -4.530 1.00 0.00 O ATOM 489 CB ASP A 38 3.804 -3.729 -4.319 1.00 0.00 C ATOM 490 CG ASP A 38 4.734 -3.526 -5.517 1.00 0.00 C ATOM 491 OD1 ASP A 38 5.882 -3.995 -5.522 1.00 0.00 O ATOM 492 OD2 ASP A 38 4.231 -2.843 -6.489 1.00 0.00 O ATOM 0 H ASP A 38 3.094 -2.564 -1.445 1.00 0.00 H new ATOM 0 HA ASP A 38 4.143 -1.651 -3.869 1.00 0.00 H new ATOM 0 HB2 ASP A 38 4.237 -4.488 -3.667 1.00 0.00 H new ATOM 0 HB3 ASP A 38 2.853 -4.123 -4.679 1.00 0.00 H new ATOM 497 N CYS A 39 1.567 -1.354 -2.655 1.00 0.00 N ATOM 498 CA CYS A 39 0.168 -0.961 -2.637 1.00 0.00 C ATOM 499 C CYS A 39 -0.573 -1.865 -1.650 1.00 0.00 C ATOM 500 O CYS A 39 -1.796 -1.985 -1.711 1.00 0.00 O ATOM 501 CB CYS A 39 -0.452 -1.013 -4.034 1.00 0.00 C ATOM 502 SG CYS A 39 -1.188 -2.626 -4.488 1.00 0.00 S ATOM 0 H CYS A 39 2.127 -0.975 -1.891 1.00 0.00 H new ATOM 0 HA CYS A 39 0.084 0.076 -2.312 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -1.223 -0.246 -4.103 1.00 0.00 H new ATOM 0 HB3 CYS A 39 0.315 -0.761 -4.766 1.00 0.00 H new ATOM 506 N PRO A 40 0.219 -2.493 -0.739 1.00 0.00 N ATOM 507 CA PRO A 40 -0.348 -3.382 0.259 1.00 0.00 C ATOM 508 C PRO A 40 -1.050 -2.589 1.364 1.00 0.00 C ATOM 509 O PRO A 40 -0.573 -2.542 2.497 1.00 0.00 O ATOM 510 CB PRO A 40 0.825 -4.201 0.770 1.00 0.00 C ATOM 511 CG PRO A 40 2.075 -3.427 0.380 1.00 0.00 C ATOM 512 CD PRO A 40 1.670 -2.373 -0.638 1.00 0.00 C ATOM 0 HA PRO A 40 -1.122 -4.032 -0.149 1.00 0.00 H new ATOM 0 HB2 PRO A 40 0.768 -4.333 1.851 1.00 0.00 H new ATOM 0 HB3 PRO A 40 0.828 -5.197 0.327 1.00 0.00 H new ATOM 0 HG2 PRO A 40 2.524 -2.959 1.256 1.00 0.00 H new ATOM 0 HG3 PRO A 40 2.824 -4.098 -0.042 1.00 0.00 H new ATOM 0 HD2 PRO A 40 1.963 -1.375 -0.312 1.00 0.00 H new ATOM 0 HD3 PRO A 40 2.150 -2.548 -1.601 1.00 0.00 H new ATOM 517 N ARG A 41 -2.169 -1.985 0.996 1.00 0.00 N ATOM 518 CA ARG A 41 -2.940 -1.197 1.942 1.00 0.00 C ATOM 519 C ARG A 41 -4.257 -0.745 1.307 1.00 0.00 C ATOM 520 O ARG A 41 -4.792 0.306 1.659 1.00 0.00 O ATOM 521 CB ARG A 41 -2.156 0.033 2.403 1.00 0.00 C ATOM 522 CG ARG A 41 -3.011 0.921 3.309 1.00 0.00 C ATOM 523 CD ARG A 41 -2.254 1.288 4.588 1.00 0.00 C ATOM 524 NE ARG A 41 -3.209 1.707 5.638 1.00 0.00 N ATOM 525 CZ ARG A 41 -3.710 0.880 6.580 1.00 0.00 C ATOM 526 NH1 ARG A 41 -3.350 -0.421 6.610 1.00 0.00 N ATOM 527 NH2 ARG A 41 -4.557 1.361 7.470 1.00 0.00 N ATOM 0 H ARG A 41 -2.561 -2.025 0.055 1.00 0.00 H new ATOM 0 HA ARG A 41 -3.147 -1.827 2.807 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -1.260 -0.282 2.938 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -1.825 0.604 1.535 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -3.292 1.829 2.775 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -3.935 0.403 3.565 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -1.672 0.434 4.934 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -1.548 2.093 4.384 1.00 0.00 H new ATOM 0 HE ARG A 41 -3.508 2.682 5.651 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -2.695 -0.785 5.918 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -3.733 -1.040 7.325 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -4.824 2.345 7.440 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -4.944 0.749 8.188 1.00 0.00 H new ATOM 537 N ASN A 42 -4.743 -1.561 0.383 1.00 0.00 N ATOM 538 CA ASN A 42 -5.987 -1.257 -0.304 1.00 0.00 C ATOM 539 C ASN A 42 -7.075 -2.222 0.171 1.00 0.00 C ATOM 540 O ASN A 42 -7.636 -2.971 -0.626 1.00 0.00 O ATOM 541 CB ASN A 42 -5.835 -1.424 -1.818 1.00 0.00 C ATOM 542 CG ASN A 42 -4.982 -2.651 -2.151 1.00 0.00 C ATOM 543 OD1 ASN A 42 -4.308 -3.139 -1.114 1.00 0.00 O flip ATOM 544 ND2 ASN A 42 -4.940 -3.122 -3.275 1.00 0.00 N flip ATOM 0 H ASN A 42 -4.298 -2.432 0.094 1.00 0.00 H new ATOM 0 HA ASN A 42 -6.253 -0.224 -0.080 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -6.818 -1.525 -2.277 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -5.375 -0.531 -2.242 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -5.483 -2.697 -4.027 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -4.362 -3.941 -3.464 1.00 0.00 H new ATOM 550 N PRO A 43 -7.348 -2.169 1.503 1.00 0.00 N ATOM 551 CA PRO A 43 -8.360 -3.029 2.094 1.00 0.00 C ATOM 552 C PRO A 43 -9.766 -2.537 1.750 1.00 0.00 C ATOM 553 O PRO A 43 -10.594 -2.344 2.640 1.00 0.00 O ATOM 554 CB PRO A 43 -8.070 -3.008 3.586 1.00 0.00 C ATOM 555 CG PRO A 43 -7.206 -1.781 3.826 1.00 0.00 C ATOM 556 CD PRO A 43 -6.703 -1.293 2.476 1.00 0.00 C ATOM 0 HA PRO A 43 -8.324 -4.048 1.709 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -8.993 -2.954 4.163 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -7.553 -3.916 3.896 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -7.781 -1.000 4.324 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -6.369 -2.026 4.480 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -6.969 -0.250 2.308 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -5.617 -1.359 2.410 1.00 0.00 H new ATOM 561 N HIS A 44 -9.994 -2.347 0.460 1.00 0.00 N ATOM 562 CA HIS A 44 -11.287 -1.880 -0.013 1.00 0.00 C ATOM 563 C HIS A 44 -11.964 -2.984 -0.827 1.00 0.00 C ATOM 564 O HIS A 44 -11.742 -4.168 -0.581 1.00 0.00 O ATOM 565 CB HIS A 44 -11.141 -0.572 -0.792 1.00 0.00 C ATOM 566 CG HIS A 44 -9.777 0.065 -0.673 1.00 0.00 C ATOM 567 ND1 HIS A 44 -9.044 0.776 -1.577 1.00 0.00 N flip ATOM 568 CD2 HIS A 44 -9.019 0.002 0.483 1.00 0.00 C flip ATOM 569 CE1 HIS A 44 -7.901 1.131 -1.003 1.00 0.00 C flip ATOM 570 NE2 HIS A 44 -7.883 0.651 0.274 1.00 0.00 N flip ATOM 0 H HIS A 44 -9.305 -2.508 -0.274 1.00 0.00 H new ATOM 0 HA HIS A 44 -11.931 -1.657 0.838 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -11.351 -0.763 -1.844 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -11.893 0.135 -0.440 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -9.305 -0.492 1.400 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -7.115 1.705 -1.470 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -7.128 0.771 0.949 1.00 0.00 H new ATOM 577 N LYS A 45 -12.779 -2.556 -1.781 1.00 0.00 N ATOM 578 CA LYS A 45 -13.490 -3.493 -2.634 1.00 0.00 C ATOM 579 C LYS A 45 -13.003 -4.914 -2.340 1.00 0.00 C ATOM 580 O LYS A 45 -13.719 -5.703 -1.725 1.00 0.00 O ATOM 581 CB LYS A 45 -13.356 -3.088 -4.103 1.00 0.00 C ATOM 582 CG LYS A 45 -14.013 -1.730 -4.361 1.00 0.00 C ATOM 583 CD LYS A 45 -15.493 -1.895 -4.712 1.00 0.00 C ATOM 584 CE LYS A 45 -16.372 -1.041 -3.797 1.00 0.00 C ATOM 585 NZ LYS A 45 -17.517 -0.483 -4.551 1.00 0.00 N ATOM 0 H LYS A 45 -12.962 -1.573 -1.982 1.00 0.00 H new ATOM 0 HA LYS A 45 -14.558 -3.471 -2.418 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -12.302 -3.044 -4.377 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -13.818 -3.845 -4.736 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -13.913 -1.100 -3.477 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -13.497 -1.221 -5.175 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -15.658 -1.609 -5.751 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -15.777 -2.943 -4.621 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -16.736 -1.645 -2.966 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -15.782 -0.231 -3.368 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -18.103 0.094 -3.915 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -17.164 0.110 -5.330 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -18.089 -1.260 -4.939 1.00 0.00 H new ATOM 594 N GLY A 46 -11.792 -5.195 -2.793 1.00 0.00 N ATOM 595 CA GLY A 46 -11.201 -6.507 -2.587 1.00 0.00 C ATOM 596 C GLY A 46 -9.758 -6.544 -3.093 1.00 0.00 C ATOM 597 O GLY A 46 -9.298 -7.569 -3.595 1.00 0.00 O ATOM 0 H GLY A 46 -11.202 -4.537 -3.303 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -11.225 -6.758 -1.527 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -11.792 -7.261 -3.106 1.00 0.00 H new ATOM 601 N PRO A 47 -9.064 -5.385 -2.937 1.00 0.00 N ATOM 602 CA PRO A 47 -7.682 -5.276 -3.372 1.00 0.00 C ATOM 603 C PRO A 47 -6.744 -6.006 -2.408 1.00 0.00 C ATOM 604 O PRO A 47 -6.687 -7.235 -2.404 1.00 0.00 O ATOM 605 CB PRO A 47 -7.410 -3.783 -3.448 1.00 0.00 C ATOM 606 CG PRO A 47 -8.493 -3.119 -2.612 1.00 0.00 C ATOM 607 CD PRO A 47 -9.576 -4.152 -2.346 1.00 0.00 C ATOM 0 HA PRO A 47 -7.507 -5.749 -4.338 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -6.418 -3.546 -3.062 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -7.443 -3.432 -4.479 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -8.079 -2.750 -1.674 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -8.907 -2.259 -3.138 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -9.757 -4.270 -1.278 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -10.523 -3.859 -2.799 1.00 0.00 H new ATOM 612 N ALA A 48 -6.033 -5.219 -1.615 1.00 0.00 N ATOM 613 CA ALA A 48 -5.101 -5.775 -0.649 1.00 0.00 C ATOM 614 C ALA A 48 -3.839 -6.245 -1.376 1.00 0.00 C ATOM 615 O ALA A 48 -3.919 -7.015 -2.331 1.00 0.00 O ATOM 616 CB ALA A 48 -5.783 -6.905 0.126 1.00 0.00 C ATOM 0 H ALA A 48 -6.083 -4.200 -1.621 1.00 0.00 H new ATOM 0 HA ALA A 48 -4.801 -5.018 0.075 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -5.084 -7.322 0.851 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -6.656 -6.513 0.648 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -6.095 -7.685 -0.568 1.00 0.00 H new ATOM 622 N THR A 49 -2.703 -5.760 -0.895 1.00 0.00 N ATOM 623 CA THR A 49 -1.427 -6.121 -1.487 1.00 0.00 C ATOM 624 C THR A 49 -0.388 -6.386 -0.395 1.00 0.00 C ATOM 625 O THR A 49 0.469 -7.254 -0.547 1.00 0.00 O ATOM 626 CB THR A 49 -1.021 -5.006 -2.453 1.00 0.00 C ATOM 627 OG1 THR A 49 -1.488 -5.458 -3.721 1.00 0.00 O ATOM 628 CG2 THR A 49 0.495 -4.904 -2.629 1.00 0.00 C ATOM 0 H THR A 49 -2.640 -5.121 -0.103 1.00 0.00 H new ATOM 0 HA THR A 49 -1.503 -7.050 -2.053 1.00 0.00 H new ATOM 0 HB THR A 49 -1.408 -4.054 -2.090 1.00 0.00 H new ATOM 0 HG1 THR A 49 -1.326 -4.765 -4.395 1.00 0.00 H new ATOM 0 HG21 THR A 49 0.727 -4.097 -3.324 1.00 0.00 H new ATOM 0 HG22 THR A 49 0.960 -4.697 -1.665 1.00 0.00 H new ATOM 0 HG23 THR A 49 0.880 -5.845 -3.023 1.00 0.00 H new TER 636 THR A 49