USER MOD reduce.3.24.130724 H: found=0, std=0, add=314, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 311 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 NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 17:sc= 0.158! USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= -0.407 USER MOD Single : A 22 TYR OH : rot 180:sc= -0.67 USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=-0.091) USER MOD Single : A 24 GLN : amide:sc= -0.0825 X(o=-0.083,f=-0.043) USER MOD Single : A 27 HIS : no HD1:sc= -0.205 X(o=-0.2,f=-0.061) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= 0.271 K(o=0.27,f=-4.7!) USER MOD Single : A 32 GLN : amide:sc= -0.675 K(o=-0.67,f=-2.9!) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 21.453 -7.405 -3.079 1.00 0.00 N ATOM 2 CA GLY A 1 20.631 -8.586 -2.885 1.00 0.00 C ATOM 3 C GLY A 1 19.198 -8.242 -2.531 1.00 0.00 C ATOM 4 O GLY A 1 18.588 -7.374 -3.155 1.00 0.00 O ATOM 0 H1 GLY A 1 22.423 -7.693 -3.319 1.00 0.00 H new ATOM 0 H2 GLY A 1 21.060 -6.832 -3.853 1.00 0.00 H new ATOM 0 H3 GLY A 1 21.465 -6.843 -2.204 1.00 0.00 H new ATOM 0 HA2 GLY A 1 20.643 -9.187 -3.794 1.00 0.00 H new ATOM 0 HA3 GLY A 1 21.061 -9.198 -2.092 1.00 0.00 H new ATOM 8 N SER A 2 18.657 -8.926 -1.527 1.00 0.00 N ATOM 9 CA SER A 2 17.285 -8.693 -1.095 1.00 0.00 C ATOM 10 C SER A 2 17.161 -8.830 0.420 1.00 0.00 C ATOM 11 O SER A 2 17.945 -9.535 1.056 1.00 0.00 O ATOM 12 CB SER A 2 16.336 -9.674 -1.786 1.00 0.00 C ATOM 13 OG SER A 2 16.498 -10.986 -1.275 1.00 0.00 O ATOM 0 H SER A 2 19.149 -9.646 -0.998 1.00 0.00 H new ATOM 0 HA SER A 2 17.011 -7.676 -1.374 1.00 0.00 H new ATOM 0 HB2 SER A 2 15.305 -9.349 -1.643 1.00 0.00 H new ATOM 0 HB3 SER A 2 16.525 -9.673 -2.860 1.00 0.00 H new ATOM 0 HG SER A 2 15.879 -11.594 -1.732 1.00 0.00 H new ATOM 19 N SER A 3 16.171 -8.151 0.990 1.00 0.00 N ATOM 20 CA SER A 3 15.946 -8.194 2.431 1.00 0.00 C ATOM 21 C SER A 3 14.974 -9.311 2.796 1.00 0.00 C ATOM 22 O SER A 3 13.918 -9.456 2.180 1.00 0.00 O ATOM 23 CB SER A 3 15.406 -6.850 2.923 1.00 0.00 C ATOM 24 OG SER A 3 16.407 -5.849 2.875 1.00 0.00 O ATOM 0 H SER A 3 15.512 -7.565 0.477 1.00 0.00 H new ATOM 0 HA SER A 3 16.900 -8.394 2.918 1.00 0.00 H new ATOM 0 HB2 SER A 3 14.557 -6.549 2.309 1.00 0.00 H new ATOM 0 HB3 SER A 3 15.040 -6.954 3.944 1.00 0.00 H new ATOM 0 HG SER A 3 16.036 -5.000 3.193 1.00 0.00 H new ATOM 30 N GLY A 4 15.338 -10.099 3.803 1.00 0.00 N ATOM 31 CA GLY A 4 14.488 -11.193 4.234 1.00 0.00 C ATOM 32 C GLY A 4 13.166 -10.712 4.800 1.00 0.00 C ATOM 33 O GLY A 4 13.134 -10.019 5.816 1.00 0.00 O ATOM 0 H GLY A 4 16.207 -9.999 4.328 1.00 0.00 H new ATOM 0 HA2 GLY A 4 14.299 -11.856 3.390 1.00 0.00 H new ATOM 0 HA3 GLY A 4 15.011 -11.780 4.989 1.00 0.00 H new ATOM 37 N SER A 5 12.073 -11.080 4.140 1.00 0.00 N ATOM 38 CA SER A 5 10.742 -10.678 4.580 1.00 0.00 C ATOM 39 C SER A 5 9.678 -11.620 4.027 1.00 0.00 C ATOM 40 O SER A 5 9.672 -11.937 2.837 1.00 0.00 O ATOM 41 CB SER A 5 10.448 -9.243 4.139 1.00 0.00 C ATOM 42 OG SER A 5 10.204 -9.178 2.744 1.00 0.00 O ATOM 0 H SER A 5 12.083 -11.656 3.298 1.00 0.00 H new ATOM 0 HA SER A 5 10.716 -10.729 5.668 1.00 0.00 H new ATOM 0 HB2 SER A 5 9.582 -8.863 4.681 1.00 0.00 H new ATOM 0 HB3 SER A 5 11.291 -8.601 4.394 1.00 0.00 H new ATOM 0 HG SER A 5 10.014 -10.077 2.403 1.00 0.00 H new ATOM 48 N SER A 6 8.779 -12.065 4.898 1.00 0.00 N ATOM 49 CA SER A 6 7.712 -12.975 4.499 1.00 0.00 C ATOM 50 C SER A 6 6.546 -12.909 5.481 1.00 0.00 C ATOM 51 O SER A 6 6.733 -13.011 6.692 1.00 0.00 O ATOM 52 CB SER A 6 8.240 -14.408 4.413 1.00 0.00 C ATOM 53 OG SER A 6 7.183 -15.330 4.211 1.00 0.00 O ATOM 0 H SER A 6 8.768 -11.810 5.886 1.00 0.00 H new ATOM 0 HA SER A 6 7.355 -12.667 3.516 1.00 0.00 H new ATOM 0 HB2 SER A 6 8.956 -14.486 3.595 1.00 0.00 H new ATOM 0 HB3 SER A 6 8.774 -14.658 5.330 1.00 0.00 H new ATOM 0 HG SER A 6 7.547 -16.238 4.158 1.00 0.00 H new ATOM 59 N GLY A 7 5.340 -12.737 4.947 1.00 0.00 N ATOM 60 CA GLY A 7 4.160 -12.660 5.789 1.00 0.00 C ATOM 61 C GLY A 7 2.880 -12.909 5.017 1.00 0.00 C ATOM 62 O GLY A 7 2.403 -12.036 4.291 1.00 0.00 O ATOM 0 H GLY A 7 5.159 -12.650 3.947 1.00 0.00 H new ATOM 0 HA2 GLY A 7 4.243 -13.391 6.594 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.114 -11.676 6.255 1.00 0.00 H new ATOM 66 N THR A 8 2.320 -14.105 5.172 1.00 0.00 N ATOM 67 CA THR A 8 1.089 -14.468 4.482 1.00 0.00 C ATOM 68 C THR A 8 0.002 -13.423 4.711 1.00 0.00 C ATOM 69 O THR A 8 0.017 -12.706 5.710 1.00 0.00 O ATOM 70 CB THR A 8 0.570 -15.842 4.945 1.00 0.00 C ATOM 71 OG1 THR A 8 0.611 -15.925 6.374 1.00 0.00 O ATOM 72 CG2 THR A 8 1.401 -16.965 4.343 1.00 0.00 C ATOM 0 H THR A 8 2.700 -14.839 5.770 1.00 0.00 H new ATOM 0 HA THR A 8 1.325 -14.516 3.419 1.00 0.00 H new ATOM 0 HB THR A 8 -0.460 -15.950 4.605 1.00 0.00 H new ATOM 0 HG1 THR A 8 0.278 -16.801 6.660 1.00 0.00 H new ATOM 0 HG21 THR A 8 1.016 -17.926 4.684 1.00 0.00 H new ATOM 0 HG22 THR A 8 1.344 -16.917 3.256 1.00 0.00 H new ATOM 0 HG23 THR A 8 2.439 -16.858 4.657 1.00 0.00 H new ATOM 80 N GLY A 9 -0.941 -13.344 3.778 1.00 0.00 N ATOM 81 CA GLY A 9 -2.024 -12.384 3.897 1.00 0.00 C ATOM 82 C GLY A 9 -2.681 -12.083 2.565 1.00 0.00 C ATOM 83 O GLY A 9 -3.906 -12.036 2.467 1.00 0.00 O ATOM 0 H GLY A 9 -0.975 -13.927 2.942 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -2.773 -12.770 4.589 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -1.640 -11.459 4.326 1.00 0.00 H new ATOM 87 N GLU A 10 -1.863 -11.876 1.536 1.00 0.00 N ATOM 88 CA GLU A 10 -2.374 -11.575 0.204 1.00 0.00 C ATOM 89 C GLU A 10 -3.307 -10.368 0.239 1.00 0.00 C ATOM 90 O GLU A 10 -4.383 -10.383 -0.359 1.00 0.00 O ATOM 91 CB GLU A 10 -3.112 -12.787 -0.370 1.00 0.00 C ATOM 92 CG GLU A 10 -2.192 -13.937 -0.746 1.00 0.00 C ATOM 93 CD GLU A 10 -1.284 -13.600 -1.913 1.00 0.00 C ATOM 94 OE1 GLU A 10 -1.742 -13.699 -3.070 1.00 0.00 O ATOM 95 OE2 GLU A 10 -0.115 -13.236 -1.668 1.00 0.00 O ATOM 0 H GLU A 10 -0.846 -11.911 1.600 1.00 0.00 H new ATOM 0 HA GLU A 10 -1.525 -11.338 -0.437 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -3.840 -13.139 0.361 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -3.672 -12.477 -1.252 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -1.583 -14.207 0.117 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -2.793 -14.811 -0.999 1.00 0.00 H new ATOM 102 N LYS A 11 -2.886 -9.323 0.944 1.00 0.00 N ATOM 103 CA LYS A 11 -3.682 -8.106 1.058 1.00 0.00 C ATOM 104 C LYS A 11 -4.398 -7.800 -0.253 1.00 0.00 C ATOM 105 O LYS A 11 -3.951 -8.179 -1.336 1.00 0.00 O ATOM 106 CB LYS A 11 -2.792 -6.926 1.454 1.00 0.00 C ATOM 107 CG LYS A 11 -2.152 -7.078 2.823 1.00 0.00 C ATOM 108 CD LYS A 11 -0.852 -6.299 2.921 1.00 0.00 C ATOM 109 CE LYS A 11 -0.428 -6.102 4.368 1.00 0.00 C ATOM 110 NZ LYS A 11 0.402 -7.235 4.862 1.00 0.00 N ATOM 0 H LYS A 11 -1.998 -9.294 1.445 1.00 0.00 H new ATOM 0 HA LYS A 11 -4.432 -8.263 1.833 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.007 -6.807 0.707 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.387 -6.013 1.440 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.844 -6.730 3.590 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.961 -8.133 3.021 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.068 -6.828 2.380 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.971 -5.328 2.440 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.135 -5.173 4.458 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -1.314 -6.000 4.995 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 0.671 -7.063 5.852 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.144 -8.118 4.800 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.260 -7.317 4.280 1.00 0.00 H new ATOM 124 N PRO A 12 -5.535 -7.095 -0.157 1.00 0.00 N ATOM 125 CA PRO A 12 -6.336 -6.720 -1.326 1.00 0.00 C ATOM 126 C PRO A 12 -5.644 -5.671 -2.190 1.00 0.00 C ATOM 127 O PRO A 12 -6.057 -5.414 -3.321 1.00 0.00 O ATOM 128 CB PRO A 12 -7.615 -6.148 -0.711 1.00 0.00 C ATOM 129 CG PRO A 12 -7.206 -5.670 0.639 1.00 0.00 C ATOM 130 CD PRO A 12 -6.127 -6.610 1.101 1.00 0.00 C ATOM 0 HA PRO A 12 -6.509 -7.566 -1.991 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -8.015 -5.333 -1.315 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.395 -6.906 -0.643 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.838 -4.645 0.595 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.051 -5.676 1.328 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -5.390 -6.101 1.722 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -6.534 -7.428 1.695 1.00 0.00 H new ATOM 138 N PHE A 13 -4.590 -5.069 -1.650 1.00 0.00 N ATOM 139 CA PHE A 13 -3.841 -4.047 -2.372 1.00 0.00 C ATOM 140 C PHE A 13 -2.353 -4.384 -2.405 1.00 0.00 C ATOM 141 O PHE A 13 -1.815 -4.964 -1.462 1.00 0.00 O ATOM 142 CB PHE A 13 -4.051 -2.677 -1.724 1.00 0.00 C ATOM 143 CG PHE A 13 -5.481 -2.400 -1.356 1.00 0.00 C ATOM 144 CD1 PHE A 13 -6.462 -2.341 -2.333 1.00 0.00 C ATOM 145 CD2 PHE A 13 -5.844 -2.199 -0.034 1.00 0.00 C ATOM 146 CE1 PHE A 13 -7.779 -2.087 -1.998 1.00 0.00 C ATOM 147 CE2 PHE A 13 -7.159 -1.945 0.307 1.00 0.00 C ATOM 148 CZ PHE A 13 -8.127 -1.888 -0.677 1.00 0.00 C ATOM 0 H PHE A 13 -4.235 -5.271 -0.715 1.00 0.00 H new ATOM 0 HA PHE A 13 -4.211 -4.017 -3.397 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.434 -2.610 -0.828 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -3.704 -1.903 -2.409 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -6.195 -2.495 -3.368 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -5.091 -2.241 0.739 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -8.534 -2.044 -2.769 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -7.429 -1.791 1.341 1.00 0.00 H new ATOM 0 HZ PHE A 13 -9.155 -1.688 -0.413 1.00 0.00 H new ATOM 158 N LYS A 14 -1.694 -4.017 -3.498 1.00 0.00 N ATOM 159 CA LYS A 14 -0.268 -4.278 -3.656 1.00 0.00 C ATOM 160 C LYS A 14 0.364 -3.283 -4.624 1.00 0.00 C ATOM 161 O LYS A 14 -0.066 -3.159 -5.771 1.00 0.00 O ATOM 162 CB LYS A 14 -0.043 -5.707 -4.158 1.00 0.00 C ATOM 163 CG LYS A 14 1.414 -6.137 -4.135 1.00 0.00 C ATOM 164 CD LYS A 14 1.667 -7.298 -5.082 1.00 0.00 C ATOM 165 CE LYS A 14 3.152 -7.600 -5.209 1.00 0.00 C ATOM 166 NZ LYS A 14 3.465 -8.322 -6.474 1.00 0.00 N ATOM 0 H LYS A 14 -2.125 -3.537 -4.289 1.00 0.00 H new ATOM 0 HA LYS A 14 0.207 -4.162 -2.682 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.626 -6.395 -3.545 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.421 -5.789 -5.177 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.047 -5.295 -4.413 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.693 -6.425 -3.122 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.144 -8.184 -4.721 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.257 -7.064 -6.064 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.716 -6.668 -5.173 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.475 -8.201 -4.359 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.487 -8.509 -6.523 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.946 -9.223 -6.497 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.181 -7.738 -7.286 1.00 0.00 H new ATOM 180 N CYS A 15 1.388 -2.578 -4.156 1.00 0.00 N ATOM 181 CA CYS A 15 2.080 -1.594 -4.980 1.00 0.00 C ATOM 182 C CYS A 15 2.945 -2.280 -6.034 1.00 0.00 C ATOM 183 O CYS A 15 3.575 -3.302 -5.767 1.00 0.00 O ATOM 184 CB CYS A 15 2.947 -0.685 -4.106 1.00 0.00 C ATOM 185 SG CYS A 15 4.298 0.142 -5.005 1.00 0.00 S ATOM 0 H CYS A 15 1.757 -2.670 -3.210 1.00 0.00 H new ATOM 0 HA CYS A 15 1.329 -0.989 -5.488 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.312 0.073 -3.648 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.373 -1.277 -3.296 1.00 0.00 H new ATOM 190 N GLY A 16 2.969 -1.708 -7.234 1.00 0.00 N ATOM 191 CA GLY A 16 3.759 -2.277 -8.311 1.00 0.00 C ATOM 192 C GLY A 16 5.094 -1.579 -8.482 1.00 0.00 C ATOM 193 O GLY A 16 6.047 -2.167 -8.991 1.00 0.00 O ATOM 0 H GLY A 16 2.456 -0.861 -7.480 1.00 0.00 H new ATOM 0 HA2 GLY A 16 3.929 -3.335 -8.113 1.00 0.00 H new ATOM 0 HA3 GLY A 16 3.197 -2.213 -9.243 1.00 0.00 H new ATOM 197 N GLU A 17 5.162 -0.322 -8.056 1.00 0.00 N ATOM 198 CA GLU A 17 6.390 0.457 -8.167 1.00 0.00 C ATOM 199 C GLU A 17 7.566 -0.291 -7.546 1.00 0.00 C ATOM 200 O GLU A 17 8.559 -0.577 -8.217 1.00 0.00 O ATOM 201 CB GLU A 17 6.221 1.817 -7.487 1.00 0.00 C ATOM 202 CG GLU A 17 5.236 2.733 -8.195 1.00 0.00 C ATOM 203 CD GLU A 17 5.689 3.109 -9.592 1.00 0.00 C ATOM 204 OE1 GLU A 17 5.556 2.268 -10.505 1.00 0.00 O ATOM 205 OE2 GLU A 17 6.176 4.244 -9.772 1.00 0.00 O ATOM 0 H GLU A 17 4.382 0.179 -7.631 1.00 0.00 H new ATOM 0 HA GLU A 17 6.597 0.612 -9.226 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.887 1.662 -6.461 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.191 2.311 -7.435 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.265 2.241 -8.252 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.100 3.639 -7.605 1.00 0.00 H new ATOM 212 N CYS A 18 7.448 -0.605 -6.261 1.00 0.00 N ATOM 213 CA CYS A 18 8.501 -1.319 -5.548 1.00 0.00 C ATOM 214 C CYS A 18 8.042 -2.722 -5.162 1.00 0.00 C ATOM 215 O CYS A 18 8.784 -3.692 -5.311 1.00 0.00 O ATOM 216 CB CYS A 18 8.913 -0.543 -4.295 1.00 0.00 C ATOM 217 SG CYS A 18 7.610 -0.434 -3.026 1.00 0.00 S ATOM 0 H CYS A 18 6.633 -0.376 -5.691 1.00 0.00 H new ATOM 0 HA CYS A 18 9.360 -1.407 -6.213 1.00 0.00 H new ATOM 0 HB2 CYS A 18 9.791 -1.018 -3.859 1.00 0.00 H new ATOM 0 HB3 CYS A 18 9.208 0.465 -4.586 1.00 0.00 H new ATOM 222 N GLY A 19 6.812 -2.822 -4.666 1.00 0.00 N ATOM 223 CA GLY A 19 6.275 -4.109 -4.267 1.00 0.00 C ATOM 224 C GLY A 19 5.851 -4.135 -2.812 1.00 0.00 C ATOM 225 O GLY A 19 6.153 -5.083 -2.086 1.00 0.00 O ATOM 0 H GLY A 19 6.178 -2.034 -4.534 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.419 -4.353 -4.896 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.026 -4.881 -4.437 1.00 0.00 H new ATOM 229 N LYS A 20 5.151 -3.091 -2.383 1.00 0.00 N ATOM 230 CA LYS A 20 4.685 -2.997 -1.005 1.00 0.00 C ATOM 231 C LYS A 20 3.166 -3.122 -0.934 1.00 0.00 C ATOM 232 O LYS A 20 2.441 -2.383 -1.599 1.00 0.00 O ATOM 233 CB LYS A 20 5.126 -1.669 -0.385 1.00 0.00 C ATOM 234 CG LYS A 20 6.516 -1.716 0.227 1.00 0.00 C ATOM 235 CD LYS A 20 6.678 -0.673 1.321 1.00 0.00 C ATOM 236 CE LYS A 20 8.144 -0.434 1.649 1.00 0.00 C ATOM 237 NZ LYS A 20 8.330 0.033 3.051 1.00 0.00 N ATOM 0 H LYS A 20 4.894 -2.298 -2.970 1.00 0.00 H new ATOM 0 HA LYS A 20 5.127 -3.819 -0.442 1.00 0.00 H new ATOM 0 HB2 LYS A 20 5.101 -0.894 -1.151 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.409 -1.381 0.384 1.00 0.00 H new ATOM 0 HG2 LYS A 20 6.700 -2.708 0.639 1.00 0.00 H new ATOM 0 HG3 LYS A 20 7.263 -1.549 -0.550 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.217 0.263 1.004 1.00 0.00 H new ATOM 0 HD3 LYS A 20 6.152 -1.000 2.218 1.00 0.00 H new ATOM 0 HE2 LYS A 20 8.705 -1.356 1.496 1.00 0.00 H new ATOM 0 HE3 LYS A 20 8.554 0.307 0.962 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 9.342 0.184 3.235 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 7.815 0.926 3.191 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 7.962 -0.685 3.708 1.00 0.00 H new ATOM 251 N SER A 21 2.692 -4.062 -0.123 1.00 0.00 N ATOM 252 CA SER A 21 1.259 -4.286 0.033 1.00 0.00 C ATOM 253 C SER A 21 0.759 -3.705 1.353 1.00 0.00 C ATOM 254 O SER A 21 1.516 -3.582 2.316 1.00 0.00 O ATOM 255 CB SER A 21 0.945 -5.782 -0.031 1.00 0.00 C ATOM 256 OG SER A 21 1.734 -6.508 0.895 1.00 0.00 O ATOM 0 H SER A 21 3.279 -4.681 0.436 1.00 0.00 H new ATOM 0 HA SER A 21 0.746 -3.780 -0.784 1.00 0.00 H new ATOM 0 HB2 SER A 21 -0.112 -5.944 0.181 1.00 0.00 H new ATOM 0 HB3 SER A 21 1.129 -6.153 -1.039 1.00 0.00 H new ATOM 0 HG SER A 21 1.514 -7.461 0.836 1.00 0.00 H new ATOM 262 N TYR A 22 -0.521 -3.351 1.388 1.00 0.00 N ATOM 263 CA TYR A 22 -1.123 -2.782 2.588 1.00 0.00 C ATOM 264 C TYR A 22 -2.529 -3.332 2.805 1.00 0.00 C ATOM 265 O TYR A 22 -3.366 -3.300 1.905 1.00 0.00 O ATOM 266 CB TYR A 22 -1.171 -1.256 2.484 1.00 0.00 C ATOM 267 CG TYR A 22 0.194 -0.611 2.407 1.00 0.00 C ATOM 268 CD1 TYR A 22 0.960 -0.695 1.251 1.00 0.00 C ATOM 269 CD2 TYR A 22 0.718 0.083 3.491 1.00 0.00 C ATOM 270 CE1 TYR A 22 2.208 -0.108 1.177 1.00 0.00 C ATOM 271 CE2 TYR A 22 1.965 0.674 3.425 1.00 0.00 C ATOM 272 CZ TYR A 22 2.706 0.576 2.266 1.00 0.00 C ATOM 273 OH TYR A 22 3.949 1.163 2.196 1.00 0.00 O ATOM 0 H TYR A 22 -1.161 -3.448 0.600 1.00 0.00 H new ATOM 0 HA TYR A 22 -0.507 -3.063 3.442 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -1.745 -0.978 1.600 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -1.703 -0.858 3.348 1.00 0.00 H new ATOM 0 HD1 TYR A 22 0.573 -1.229 0.395 1.00 0.00 H new ATOM 0 HD2 TYR A 22 0.141 0.162 4.400 1.00 0.00 H new ATOM 0 HE1 TYR A 22 2.791 -0.184 0.271 1.00 0.00 H new ATOM 0 HE2 TYR A 22 2.357 1.210 4.277 1.00 0.00 H new ATOM 0 HH TYR A 22 4.150 1.606 3.047 1.00 0.00 H new ATOM 283 N ASN A 23 -2.780 -3.837 4.009 1.00 0.00 N ATOM 284 CA ASN A 23 -4.084 -4.395 4.347 1.00 0.00 C ATOM 285 C ASN A 23 -5.193 -3.379 4.093 1.00 0.00 C ATOM 286 O ASN A 23 -6.358 -3.744 3.935 1.00 0.00 O ATOM 287 CB ASN A 23 -4.109 -4.837 5.812 1.00 0.00 C ATOM 288 CG ASN A 23 -5.205 -5.847 6.093 1.00 0.00 C ATOM 289 OD1 ASN A 23 -5.271 -6.900 5.458 1.00 0.00 O ATOM 290 ND2 ASN A 23 -6.071 -5.530 7.048 1.00 0.00 N ATOM 0 H ASN A 23 -2.098 -3.871 4.766 1.00 0.00 H new ATOM 0 HA ASN A 23 -4.256 -5.262 3.709 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -3.144 -5.270 6.074 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -4.251 -3.964 6.450 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -6.830 -6.170 7.281 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -5.978 -4.646 7.548 1.00 0.00 H new ATOM 297 N GLN A 24 -4.822 -2.103 4.055 1.00 0.00 N ATOM 298 CA GLN A 24 -5.786 -1.034 3.820 1.00 0.00 C ATOM 299 C GLN A 24 -5.504 -0.329 2.497 1.00 0.00 C ATOM 300 O GLN A 24 -4.384 -0.367 1.988 1.00 0.00 O ATOM 301 CB GLN A 24 -5.750 -0.024 4.968 1.00 0.00 C ATOM 302 CG GLN A 24 -6.441 -0.513 6.230 1.00 0.00 C ATOM 303 CD GLN A 24 -7.951 -0.517 6.105 1.00 0.00 C ATOM 304 OE1 GLN A 24 -8.605 0.506 6.309 1.00 0.00 O ATOM 305 NE2 GLN A 24 -8.515 -1.671 5.767 1.00 0.00 N ATOM 0 H GLN A 24 -3.862 -1.784 4.184 1.00 0.00 H new ATOM 0 HA GLN A 24 -6.780 -1.479 3.769 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -4.712 0.212 5.201 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -6.222 0.902 4.641 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -6.097 -1.521 6.460 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -6.151 0.122 7.067 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -7.935 -2.495 5.607 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -9.528 -1.734 5.667 1.00 0.00 H new ATOM 314 N ARG A 25 -6.528 0.314 1.945 1.00 0.00 N ATOM 315 CA ARG A 25 -6.391 1.027 0.681 1.00 0.00 C ATOM 316 C ARG A 25 -5.785 2.410 0.900 1.00 0.00 C ATOM 317 O ARG A 25 -4.835 2.798 0.219 1.00 0.00 O ATOM 318 CB ARG A 25 -7.752 1.158 -0.005 1.00 0.00 C ATOM 319 CG ARG A 25 -7.668 1.198 -1.522 1.00 0.00 C ATOM 320 CD ARG A 25 -7.499 2.620 -2.034 1.00 0.00 C ATOM 321 NE ARG A 25 -8.700 3.424 -1.821 1.00 0.00 N ATOM 322 CZ ARG A 25 -8.695 4.751 -1.769 1.00 0.00 C ATOM 323 NH1 ARG A 25 -7.560 5.420 -1.914 1.00 0.00 N ATOM 324 NH2 ARG A 25 -9.829 5.412 -1.572 1.00 0.00 N ATOM 0 H ARG A 25 -7.462 0.356 2.354 1.00 0.00 H new ATOM 0 HA ARG A 25 -5.722 0.453 0.040 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -8.382 0.320 0.294 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -8.241 2.066 0.347 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -6.829 0.588 -1.857 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -8.571 0.761 -1.949 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -6.654 3.089 -1.529 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -7.262 2.597 -3.098 1.00 0.00 H new ATOM 0 HE ARG A 25 -9.590 2.940 -1.706 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -6.687 4.916 -2.066 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -7.560 6.439 -1.874 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -10.705 4.901 -1.460 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -9.825 6.431 -1.532 1.00 0.00 H new ATOM 338 N VAL A 26 -6.341 3.151 1.853 1.00 0.00 N ATOM 339 CA VAL A 26 -5.855 4.490 2.162 1.00 0.00 C ATOM 340 C VAL A 26 -4.386 4.461 2.570 1.00 0.00 C ATOM 341 O VAL A 26 -3.709 5.490 2.566 1.00 0.00 O ATOM 342 CB VAL A 26 -6.677 5.139 3.292 1.00 0.00 C ATOM 343 CG1 VAL A 26 -6.780 4.200 4.484 1.00 0.00 C ATOM 344 CG2 VAL A 26 -6.062 6.469 3.701 1.00 0.00 C ATOM 0 H VAL A 26 -7.129 2.846 2.425 1.00 0.00 H new ATOM 0 HA VAL A 26 -5.966 5.084 1.255 1.00 0.00 H new ATOM 0 HB VAL A 26 -7.685 5.329 2.922 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -7.364 4.675 5.272 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -7.269 3.275 4.178 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -5.781 3.976 4.858 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -6.655 6.914 4.500 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -5.043 6.306 4.053 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -6.046 7.142 2.843 1.00 0.00 H new ATOM 354 N HIS A 27 -3.898 3.276 2.922 1.00 0.00 N ATOM 355 CA HIS A 27 -2.508 3.112 3.331 1.00 0.00 C ATOM 356 C HIS A 27 -1.601 2.930 2.117 1.00 0.00 C ATOM 357 O HIS A 27 -0.421 3.281 2.152 1.00 0.00 O ATOM 358 CB HIS A 27 -2.368 1.914 4.271 1.00 0.00 C ATOM 359 CG HIS A 27 -2.598 2.252 5.711 1.00 0.00 C ATOM 360 ND1 HIS A 27 -2.569 1.312 6.719 1.00 0.00 N ATOM 361 CD2 HIS A 27 -2.860 3.437 6.312 1.00 0.00 C ATOM 362 CE1 HIS A 27 -2.805 1.903 7.877 1.00 0.00 C ATOM 363 NE2 HIS A 27 -2.985 3.193 7.657 1.00 0.00 N ATOM 0 H HIS A 27 -4.445 2.415 2.932 1.00 0.00 H new ATOM 0 HA HIS A 27 -2.202 4.016 3.858 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -3.076 1.142 3.970 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -1.369 1.491 4.161 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -2.953 4.396 5.824 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -2.844 1.415 8.839 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -3.184 3.894 8.371 1.00 0.00 H new ATOM 371 N LEU A 28 -2.160 2.378 1.046 1.00 0.00 N ATOM 372 CA LEU A 28 -1.402 2.149 -0.179 1.00 0.00 C ATOM 373 C LEU A 28 -1.172 3.456 -0.931 1.00 0.00 C ATOM 374 O LEU A 28 -0.032 3.858 -1.166 1.00 0.00 O ATOM 375 CB LEU A 28 -2.137 1.153 -1.078 1.00 0.00 C ATOM 376 CG LEU A 28 -1.602 1.013 -2.504 1.00 0.00 C ATOM 377 CD1 LEU A 28 -0.449 0.023 -2.546 1.00 0.00 C ATOM 378 CD2 LEU A 28 -2.713 0.582 -3.451 1.00 0.00 C ATOM 0 H LEU A 28 -3.135 2.081 1.001 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.432 1.735 0.096 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.106 0.173 -0.602 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.185 1.448 -1.132 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.232 1.985 -2.830 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.081 -0.064 -3.568 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.355 0.374 -1.899 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.794 -0.952 -2.200 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.314 0.488 -4.461 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.114 -0.379 -3.128 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.508 1.328 -3.443 1.00 0.00 H new ATOM 390 N THR A 29 -2.263 4.118 -1.304 1.00 0.00 N ATOM 391 CA THR A 29 -2.181 5.381 -2.027 1.00 0.00 C ATOM 392 C THR A 29 -1.184 6.328 -1.369 1.00 0.00 C ATOM 393 O THR A 29 -0.504 7.096 -2.048 1.00 0.00 O ATOM 394 CB THR A 29 -3.555 6.073 -2.105 1.00 0.00 C ATOM 395 OG1 THR A 29 -3.605 6.934 -3.249 1.00 0.00 O ATOM 396 CG2 THR A 29 -3.826 6.881 -0.845 1.00 0.00 C ATOM 0 H THR A 29 -3.214 3.800 -1.117 1.00 0.00 H new ATOM 0 HA THR A 29 -1.842 5.146 -3.036 1.00 0.00 H new ATOM 0 HB THR A 29 -4.321 5.303 -2.196 1.00 0.00 H new ATOM 0 HG1 THR A 29 -4.482 7.369 -3.293 1.00 0.00 H new ATOM 0 HG21 THR A 29 -4.802 7.361 -0.923 1.00 0.00 H new ATOM 0 HG22 THR A 29 -3.815 6.219 0.021 1.00 0.00 H new ATOM 0 HG23 THR A 29 -3.055 7.643 -0.729 1.00 0.00 H new ATOM 404 N GLN A 30 -1.102 6.266 -0.044 1.00 0.00 N ATOM 405 CA GLN A 30 -0.187 7.119 0.705 1.00 0.00 C ATOM 406 C GLN A 30 1.260 6.689 0.486 1.00 0.00 C ATOM 407 O GLN A 30 2.171 7.518 0.482 1.00 0.00 O ATOM 408 CB GLN A 30 -0.524 7.079 2.196 1.00 0.00 C ATOM 409 CG GLN A 30 -1.645 8.026 2.593 1.00 0.00 C ATOM 410 CD GLN A 30 -1.149 9.430 2.879 1.00 0.00 C ATOM 411 OE1 GLN A 30 -0.222 9.917 2.232 1.00 0.00 O ATOM 412 NE2 GLN A 30 -1.764 10.088 3.855 1.00 0.00 N ATOM 0 H GLN A 30 -1.658 5.634 0.533 1.00 0.00 H new ATOM 0 HA GLN A 30 -0.302 8.140 0.342 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -0.805 6.062 2.469 1.00 0.00 H new ATOM 0 HB3 GLN A 30 0.370 7.327 2.769 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -2.385 8.062 1.794 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -2.149 7.636 3.477 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -2.528 9.646 4.366 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -1.472 11.036 4.094 1.00 0.00 H new ATOM 421 N HIS A 31 1.465 5.388 0.305 1.00 0.00 N ATOM 422 CA HIS A 31 2.801 4.848 0.085 1.00 0.00 C ATOM 423 C HIS A 31 3.277 5.136 -1.336 1.00 0.00 C ATOM 424 O HIS A 31 4.453 5.419 -1.560 1.00 0.00 O ATOM 425 CB HIS A 31 2.815 3.341 0.345 1.00 0.00 C ATOM 426 CG HIS A 31 3.922 2.622 -0.362 1.00 0.00 C ATOM 427 ND1 HIS A 31 5.220 2.595 0.104 1.00 0.00 N ATOM 428 CD2 HIS A 31 3.919 1.897 -1.505 1.00 0.00 C ATOM 429 CE1 HIS A 31 5.968 1.888 -0.724 1.00 0.00 C ATOM 430 NE2 HIS A 31 5.203 1.452 -1.708 1.00 0.00 N ATOM 0 H HIS A 31 0.723 4.689 0.306 1.00 0.00 H new ATOM 0 HA HIS A 31 3.482 5.335 0.783 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.906 3.166 1.417 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.860 2.918 0.033 1.00 0.00 H new ATOM 0 HD1 HIS A 31 5.551 3.050 0.955 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.066 1.704 -2.139 1.00 0.00 H new ATOM 0 HE1 HIS A 31 7.026 1.699 -0.615 1.00 0.00 H new ATOM 438 N GLN A 32 2.355 5.060 -2.290 1.00 0.00 N ATOM 439 CA GLN A 32 2.682 5.311 -3.689 1.00 0.00 C ATOM 440 C GLN A 32 3.315 6.687 -3.861 1.00 0.00 C ATOM 441 O GLN A 32 3.954 6.964 -4.876 1.00 0.00 O ATOM 442 CB GLN A 32 1.426 5.201 -4.555 1.00 0.00 C ATOM 443 CG GLN A 32 0.909 3.779 -4.700 1.00 0.00 C ATOM 444 CD GLN A 32 -0.475 3.721 -5.316 1.00 0.00 C ATOM 445 OE1 GLN A 32 -1.257 4.665 -5.203 1.00 0.00 O ATOM 446 NE2 GLN A 32 -0.785 2.609 -5.973 1.00 0.00 N ATOM 0 H GLN A 32 1.377 4.827 -2.120 1.00 0.00 H new ATOM 0 HA GLN A 32 3.402 4.558 -4.009 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.641 5.822 -4.122 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.641 5.603 -5.545 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.601 3.206 -5.317 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.886 3.303 -3.720 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.106 1.851 -6.042 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.702 2.513 -6.409 1.00 0.00 H new ATOM 455 N ARG A 33 3.131 7.547 -2.864 1.00 0.00 N ATOM 456 CA ARG A 33 3.683 8.895 -2.907 1.00 0.00 C ATOM 457 C ARG A 33 5.208 8.858 -2.945 1.00 0.00 C ATOM 458 O ARG A 33 5.856 9.853 -3.270 1.00 0.00 O ATOM 459 CB ARG A 33 3.212 9.701 -1.695 1.00 0.00 C ATOM 460 CG ARG A 33 1.732 10.043 -1.729 1.00 0.00 C ATOM 461 CD ARG A 33 1.295 10.755 -0.458 1.00 0.00 C ATOM 462 NE ARG A 33 1.607 12.181 -0.495 1.00 0.00 N ATOM 463 CZ ARG A 33 1.653 12.952 0.586 1.00 0.00 C ATOM 464 NH1 ARG A 33 1.410 12.436 1.783 1.00 0.00 N ATOM 465 NH2 ARG A 33 1.945 14.241 0.471 1.00 0.00 N ATOM 0 H ARG A 33 2.604 7.334 -2.017 1.00 0.00 H new ATOM 0 HA ARG A 33 3.326 9.377 -3.817 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.425 9.135 -0.788 1.00 0.00 H new ATOM 0 HB3 ARG A 33 3.788 10.624 -1.637 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.523 10.676 -2.592 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.149 9.130 -1.855 1.00 0.00 H new ATOM 0 HD2 ARG A 33 0.222 10.622 -0.319 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.787 10.298 0.401 1.00 0.00 H new ATOM 0 HE ARG A 33 1.800 12.609 -1.401 1.00 0.00 H new ATOM 0 HH11 ARG A 33 1.187 11.445 1.875 1.00 0.00 H new ATOM 0 HH12 ARG A 33 1.446 13.030 2.611 1.00 0.00 H new ATOM 0 HH21 ARG A 33 2.134 14.641 -0.448 1.00 0.00 H new ATOM 0 HH22 ARG A 33 1.980 14.832 1.302 1.00 0.00 H new ATOM 479 N VAL A 34 5.775 7.703 -2.610 1.00 0.00 N ATOM 480 CA VAL A 34 7.224 7.536 -2.606 1.00 0.00 C ATOM 481 C VAL A 34 7.753 7.297 -4.016 1.00 0.00 C ATOM 482 O VAL A 34 8.956 7.386 -4.262 1.00 0.00 O ATOM 483 CB VAL A 34 7.650 6.362 -1.704 1.00 0.00 C ATOM 484 CG1 VAL A 34 7.254 6.628 -0.260 1.00 0.00 C ATOM 485 CG2 VAL A 34 7.042 5.060 -2.202 1.00 0.00 C ATOM 0 H VAL A 34 5.253 6.870 -2.338 1.00 0.00 H new ATOM 0 HA VAL A 34 7.649 8.460 -2.213 1.00 0.00 H new ATOM 0 HB VAL A 34 8.735 6.268 -1.746 1.00 0.00 H new ATOM 0 HG11 VAL A 34 7.563 5.788 0.363 1.00 0.00 H new ATOM 0 HG12 VAL A 34 7.742 7.538 0.090 1.00 0.00 H new ATOM 0 HG13 VAL A 34 6.173 6.749 -0.196 1.00 0.00 H new ATOM 0 HG21 VAL A 34 7.353 4.241 -1.553 1.00 0.00 H new ATOM 0 HG22 VAL A 34 5.955 5.138 -2.191 1.00 0.00 H new ATOM 0 HG23 VAL A 34 7.381 4.866 -3.219 1.00 0.00 H new ATOM 495 N HIS A 35 6.846 6.995 -4.939 1.00 0.00 N ATOM 496 CA HIS A 35 7.222 6.745 -6.326 1.00 0.00 C ATOM 497 C HIS A 35 6.735 7.872 -7.233 1.00 0.00 C ATOM 498 O HIS A 35 6.531 7.675 -8.431 1.00 0.00 O ATOM 499 CB HIS A 35 6.647 5.409 -6.799 1.00 0.00 C ATOM 500 CG HIS A 35 6.770 4.312 -5.788 1.00 0.00 C ATOM 501 ND1 HIS A 35 7.984 3.827 -5.348 1.00 0.00 N ATOM 502 CD2 HIS A 35 5.823 3.606 -5.127 1.00 0.00 C ATOM 503 CE1 HIS A 35 7.778 2.868 -4.463 1.00 0.00 C ATOM 504 NE2 HIS A 35 6.474 2.715 -4.310 1.00 0.00 N ATOM 0 H HIS A 35 5.846 6.917 -4.752 1.00 0.00 H new ATOM 0 HA HIS A 35 8.310 6.704 -6.380 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.595 5.544 -7.050 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.157 5.107 -7.714 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.898 4.157 -5.658 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.754 3.722 -5.224 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.545 2.305 -3.952 1.00 0.00 H new ATOM 512 N THR A 36 6.548 9.053 -6.652 1.00 0.00 N ATOM 513 CA THR A 36 6.084 10.210 -7.406 1.00 0.00 C ATOM 514 C THR A 36 6.111 11.472 -6.551 1.00 0.00 C ATOM 515 O THR A 36 5.427 11.557 -5.532 1.00 0.00 O ATOM 516 CB THR A 36 4.654 9.996 -7.939 1.00 0.00 C ATOM 517 OG1 THR A 36 4.167 11.205 -8.532 1.00 0.00 O ATOM 518 CG2 THR A 36 3.719 9.561 -6.821 1.00 0.00 C ATOM 0 H THR A 36 6.711 9.233 -5.661 1.00 0.00 H new ATOM 0 HA THR A 36 6.765 10.331 -8.249 1.00 0.00 H new ATOM 0 HB THR A 36 4.684 9.209 -8.692 1.00 0.00 H new ATOM 0 HG1 THR A 36 3.258 11.061 -8.870 1.00 0.00 H new ATOM 0 HG21 THR A 36 2.716 9.416 -7.221 1.00 0.00 H new ATOM 0 HG22 THR A 36 4.077 8.625 -6.391 1.00 0.00 H new ATOM 0 HG23 THR A 36 3.694 10.329 -6.048 1.00 0.00 H new ATOM 526 N GLY A 37 6.907 12.450 -6.972 1.00 0.00 N ATOM 527 CA GLY A 37 7.008 13.694 -6.233 1.00 0.00 C ATOM 528 C GLY A 37 7.287 14.882 -7.132 1.00 0.00 C ATOM 529 O GLY A 37 8.192 15.672 -6.865 1.00 0.00 O ATOM 0 H GLY A 37 7.484 12.403 -7.812 1.00 0.00 H new ATOM 0 HA2 GLY A 37 6.080 13.865 -5.688 1.00 0.00 H new ATOM 0 HA3 GLY A 37 7.802 13.609 -5.492 1.00 0.00 H new ATOM 533 N GLU A 38 6.508 15.009 -8.202 1.00 0.00 N ATOM 534 CA GLU A 38 6.678 16.108 -9.144 1.00 0.00 C ATOM 535 C GLU A 38 8.155 16.338 -9.451 1.00 0.00 C ATOM 536 O GLU A 38 8.625 17.475 -9.484 1.00 0.00 O ATOM 537 CB GLU A 38 6.057 17.390 -8.585 1.00 0.00 C ATOM 538 CG GLU A 38 6.710 17.873 -7.301 1.00 0.00 C ATOM 539 CD GLU A 38 6.318 19.294 -6.947 1.00 0.00 C ATOM 540 OE1 GLU A 38 6.462 20.184 -7.811 1.00 0.00 O ATOM 541 OE2 GLU A 38 5.866 19.517 -5.804 1.00 0.00 O ATOM 0 H GLU A 38 5.753 14.364 -8.437 1.00 0.00 H new ATOM 0 HA GLU A 38 6.169 15.840 -10.070 1.00 0.00 H new ATOM 0 HB2 GLU A 38 6.128 18.176 -9.337 1.00 0.00 H new ATOM 0 HB3 GLU A 38 4.996 17.220 -8.401 1.00 0.00 H new ATOM 0 HG2 GLU A 38 6.431 17.208 -6.483 1.00 0.00 H new ATOM 0 HG3 GLU A 38 7.793 17.814 -7.404 1.00 0.00 H new ATOM 548 N LYS A 39 8.883 15.249 -9.674 1.00 0.00 N ATOM 549 CA LYS A 39 10.307 15.329 -9.979 1.00 0.00 C ATOM 550 C LYS A 39 10.587 14.848 -11.399 1.00 0.00 C ATOM 551 O LYS A 39 10.016 13.865 -11.871 1.00 0.00 O ATOM 552 CB LYS A 39 11.111 14.496 -8.979 1.00 0.00 C ATOM 553 CG LYS A 39 12.387 13.911 -9.561 1.00 0.00 C ATOM 554 CD LYS A 39 12.146 12.537 -10.162 1.00 0.00 C ATOM 555 CE LYS A 39 13.443 11.754 -10.299 1.00 0.00 C ATOM 556 NZ LYS A 39 13.193 10.305 -10.535 1.00 0.00 N ATOM 0 H LYS A 39 8.510 14.300 -9.649 1.00 0.00 H new ATOM 0 HA LYS A 39 10.612 16.373 -9.901 1.00 0.00 H new ATOM 0 HB2 LYS A 39 11.365 15.119 -8.121 1.00 0.00 H new ATOM 0 HB3 LYS A 39 10.485 13.684 -8.609 1.00 0.00 H new ATOM 0 HG2 LYS A 39 12.779 14.580 -10.327 1.00 0.00 H new ATOM 0 HG3 LYS A 39 13.145 13.840 -8.781 1.00 0.00 H new ATOM 0 HD2 LYS A 39 11.449 11.981 -9.535 1.00 0.00 H new ATOM 0 HD3 LYS A 39 11.679 12.644 -11.141 1.00 0.00 H new ATOM 0 HE2 LYS A 39 14.028 12.161 -11.124 1.00 0.00 H new ATOM 0 HE3 LYS A 39 14.039 11.877 -9.395 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 14.101 9.806 -10.623 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 12.657 9.911 -9.736 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 12.646 10.185 -11.411 1.00 0.00 H new ATOM 570 N PRO A 40 11.488 15.555 -12.098 1.00 0.00 N ATOM 571 CA PRO A 40 11.865 15.217 -13.473 1.00 0.00 C ATOM 572 C PRO A 40 12.673 13.926 -13.552 1.00 0.00 C ATOM 573 O PRO A 40 13.768 13.833 -12.997 1.00 0.00 O ATOM 574 CB PRO A 40 12.720 16.410 -13.909 1.00 0.00 C ATOM 575 CG PRO A 40 13.265 16.970 -12.641 1.00 0.00 C ATOM 576 CD PRO A 40 12.207 16.739 -11.598 1.00 0.00 C ATOM 0 HA PRO A 40 10.993 15.046 -14.104 1.00 0.00 H new ATOM 0 HB2 PRO A 40 13.520 16.099 -14.580 1.00 0.00 H new ATOM 0 HB3 PRO A 40 12.124 17.149 -14.444 1.00 0.00 H new ATOM 0 HG2 PRO A 40 14.198 16.478 -12.366 1.00 0.00 H new ATOM 0 HG3 PRO A 40 13.484 18.033 -12.746 1.00 0.00 H new ATOM 0 HD2 PRO A 40 12.644 16.559 -10.616 1.00 0.00 H new ATOM 0 HD3 PRO A 40 11.545 17.599 -11.500 1.00 0.00 H new ATOM 584 N SER A 41 12.126 12.933 -14.245 1.00 0.00 N ATOM 585 CA SER A 41 12.795 11.646 -14.394 1.00 0.00 C ATOM 586 C SER A 41 14.275 11.836 -14.708 1.00 0.00 C ATOM 587 O SER A 41 15.142 11.450 -13.926 1.00 0.00 O ATOM 588 CB SER A 41 12.128 10.825 -15.499 1.00 0.00 C ATOM 589 OG SER A 41 10.924 10.235 -15.041 1.00 0.00 O ATOM 0 H SER A 41 11.221 12.995 -14.712 1.00 0.00 H new ATOM 0 HA SER A 41 12.708 11.108 -13.450 1.00 0.00 H new ATOM 0 HB2 SER A 41 11.920 11.465 -16.356 1.00 0.00 H new ATOM 0 HB3 SER A 41 12.811 10.047 -15.841 1.00 0.00 H new ATOM 0 HG SER A 41 10.517 9.717 -15.767 1.00 0.00 H new ATOM 595 N GLY A 42 14.557 12.434 -15.862 1.00 0.00 N ATOM 596 CA GLY A 42 15.932 12.665 -16.262 1.00 0.00 C ATOM 597 C GLY A 42 16.155 14.069 -16.789 1.00 0.00 C ATOM 598 O GLY A 42 15.219 14.853 -16.941 1.00 0.00 O ATOM 0 H GLY A 42 13.857 12.763 -16.527 1.00 0.00 H new ATOM 0 HA2 GLY A 42 16.589 12.492 -15.410 1.00 0.00 H new ATOM 0 HA3 GLY A 42 16.210 11.944 -17.030 1.00 0.00 H new ATOM 602 N PRO A 43 17.422 14.403 -17.077 1.00 0.00 N ATOM 603 CA PRO A 43 17.794 15.723 -17.594 1.00 0.00 C ATOM 604 C PRO A 43 17.307 15.945 -19.022 1.00 0.00 C ATOM 605 O PRO A 43 17.535 17.003 -19.608 1.00 0.00 O ATOM 606 CB PRO A 43 19.324 15.704 -17.547 1.00 0.00 C ATOM 607 CG PRO A 43 19.687 14.261 -17.628 1.00 0.00 C ATOM 608 CD PRO A 43 18.588 13.517 -16.921 1.00 0.00 C ATOM 0 HA PRO A 43 17.346 16.529 -17.013 1.00 0.00 H new ATOM 0 HB2 PRO A 43 19.753 16.267 -18.376 1.00 0.00 H new ATOM 0 HB3 PRO A 43 19.698 16.155 -16.628 1.00 0.00 H new ATOM 0 HG2 PRO A 43 19.772 13.938 -18.665 1.00 0.00 H new ATOM 0 HG3 PRO A 43 20.651 14.074 -17.156 1.00 0.00 H new ATOM 0 HD2 PRO A 43 18.412 12.539 -17.369 1.00 0.00 H new ATOM 0 HD3 PRO A 43 18.827 13.349 -15.871 1.00 0.00 H new ATOM 616 N SER A 44 16.637 14.940 -19.576 1.00 0.00 N ATOM 617 CA SER A 44 16.121 15.025 -20.938 1.00 0.00 C ATOM 618 C SER A 44 14.750 15.695 -20.959 1.00 0.00 C ATOM 619 O SER A 44 14.531 16.663 -21.687 1.00 0.00 O ATOM 620 CB SER A 44 16.029 13.630 -21.559 1.00 0.00 C ATOM 621 OG SER A 44 15.788 13.707 -22.953 1.00 0.00 O ATOM 0 H SER A 44 16.439 14.058 -19.104 1.00 0.00 H new ATOM 0 HA SER A 44 16.811 15.631 -21.524 1.00 0.00 H new ATOM 0 HB2 SER A 44 16.955 13.086 -21.377 1.00 0.00 H new ATOM 0 HB3 SER A 44 15.229 13.067 -21.079 1.00 0.00 H new ATOM 0 HG SER A 44 15.735 12.802 -23.326 1.00 0.00 H new ATOM 627 N SER A 45 13.830 15.171 -20.154 1.00 0.00 N ATOM 628 CA SER A 45 12.479 15.715 -20.082 1.00 0.00 C ATOM 629 C SER A 45 12.508 17.240 -20.062 1.00 0.00 C ATOM 630 O SER A 45 12.907 17.852 -19.072 1.00 0.00 O ATOM 631 CB SER A 45 11.762 15.191 -18.836 1.00 0.00 C ATOM 632 OG SER A 45 10.451 15.721 -18.741 1.00 0.00 O ATOM 0 H SER A 45 13.996 14.371 -19.543 1.00 0.00 H new ATOM 0 HA SER A 45 11.935 15.391 -20.969 1.00 0.00 H new ATOM 0 HB2 SER A 45 11.716 14.103 -18.870 1.00 0.00 H new ATOM 0 HB3 SER A 45 12.331 15.458 -17.946 1.00 0.00 H new ATOM 0 HG SER A 45 10.014 15.370 -17.937 1.00 0.00 H new ATOM 638 N GLY A 46 12.080 17.848 -21.165 1.00 0.00 N ATOM 639 CA GLY A 46 12.064 19.297 -21.254 1.00 0.00 C ATOM 640 C GLY A 46 13.266 19.932 -20.584 1.00 0.00 C ATOM 641 O GLY A 46 13.147 21.044 -20.070 1.00 0.00 O ATOM 0 H GLY A 46 11.744 17.363 -21.998 1.00 0.00 H new ATOM 0 HA2 GLY A 46 12.038 19.593 -22.303 1.00 0.00 H new ATOM 0 HA3 GLY A 46 11.152 19.676 -20.793 1.00 0.00 H new TER 645 GLY A 46 HETATM 646 ZN ZN A 201 5.876 0.990 -3.622 1.00 0.00 ZN