USER MOD reduce.3.24.130724 H: found=0, std=0, add=321, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 319 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 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.102 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -165:sc= 0 (180deg=-0.122) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -1.31 K(o=-1.3,f=-3) USER MOD Single : A 30 LYS NZ :NH3+ -153:sc= -0.137 (180deg=-0.68) USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-1.6) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 19:sc= 1.13 USER MOD Single : A 39 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.0441) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 29:sc= 0.219 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.281 -31.839 -9.423 1.00 0.00 N ATOM 2 CA GLY A 1 -0.951 -31.196 -9.841 1.00 0.00 C ATOM 3 C GLY A 1 -1.712 -30.589 -8.679 1.00 0.00 C ATOM 4 O GLY A 1 -2.486 -31.274 -8.011 1.00 0.00 O ATOM 0 H1 GLY A 1 0.764 -32.238 -10.253 1.00 0.00 H new ATOM 0 H2 GLY A 1 0.900 -31.139 -8.966 1.00 0.00 H new ATOM 0 H3 GLY A 1 0.064 -32.601 -8.750 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -0.722 -30.417 -10.568 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -1.585 -31.925 -10.345 1.00 0.00 H new ATOM 8 N SER A 2 -1.491 -29.301 -8.437 1.00 0.00 N ATOM 9 CA SER A 2 -2.158 -28.604 -7.344 1.00 0.00 C ATOM 10 C SER A 2 -2.852 -27.342 -7.848 1.00 0.00 C ATOM 11 O SER A 2 -2.317 -26.620 -8.690 1.00 0.00 O ATOM 12 CB SER A 2 -1.151 -28.243 -6.251 1.00 0.00 C ATOM 13 OG SER A 2 -1.773 -28.196 -4.979 1.00 0.00 O ATOM 0 H SER A 2 -0.855 -28.719 -8.983 1.00 0.00 H new ATOM 0 HA SER A 2 -2.912 -29.271 -6.927 1.00 0.00 H new ATOM 0 HB2 SER A 2 -0.345 -28.977 -6.238 1.00 0.00 H new ATOM 0 HB3 SER A 2 -0.699 -27.277 -6.474 1.00 0.00 H new ATOM 0 HG SER A 2 -1.107 -27.965 -4.298 1.00 0.00 H new ATOM 19 N SER A 3 -4.048 -27.084 -7.328 1.00 0.00 N ATOM 20 CA SER A 3 -4.818 -25.912 -7.727 1.00 0.00 C ATOM 21 C SER A 3 -4.809 -24.855 -6.627 1.00 0.00 C ATOM 22 O SER A 3 -4.943 -25.171 -5.445 1.00 0.00 O ATOM 23 CB SER A 3 -6.259 -26.310 -8.055 1.00 0.00 C ATOM 24 OG SER A 3 -6.391 -26.663 -9.421 1.00 0.00 O ATOM 0 H SER A 3 -4.504 -27.671 -6.630 1.00 0.00 H new ATOM 0 HA SER A 3 -4.353 -25.489 -8.617 1.00 0.00 H new ATOM 0 HB2 SER A 3 -6.560 -27.150 -7.428 1.00 0.00 H new ATOM 0 HB3 SER A 3 -6.930 -25.483 -7.823 1.00 0.00 H new ATOM 0 HG SER A 3 -7.320 -26.915 -9.605 1.00 0.00 H new ATOM 30 N GLY A 4 -4.649 -23.596 -7.025 1.00 0.00 N ATOM 31 CA GLY A 4 -4.624 -22.511 -6.062 1.00 0.00 C ATOM 32 C GLY A 4 -3.475 -21.552 -6.298 1.00 0.00 C ATOM 33 O GLY A 4 -2.436 -21.937 -6.835 1.00 0.00 O ATOM 0 H GLY A 4 -4.536 -23.309 -7.997 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -5.566 -21.964 -6.111 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -4.548 -22.924 -5.056 1.00 0.00 H new ATOM 37 N SER A 5 -3.660 -20.298 -5.899 1.00 0.00 N ATOM 38 CA SER A 5 -2.632 -19.279 -6.075 1.00 0.00 C ATOM 39 C SER A 5 -2.205 -18.699 -4.730 1.00 0.00 C ATOM 40 O SER A 5 -3.019 -18.553 -3.818 1.00 0.00 O ATOM 41 CB SER A 5 -3.143 -18.161 -6.987 1.00 0.00 C ATOM 42 OG SER A 5 -3.553 -18.675 -8.242 1.00 0.00 O ATOM 0 H SER A 5 -4.513 -19.963 -5.451 1.00 0.00 H new ATOM 0 HA SER A 5 -1.765 -19.749 -6.539 1.00 0.00 H new ATOM 0 HB2 SER A 5 -3.979 -17.651 -6.509 1.00 0.00 H new ATOM 0 HB3 SER A 5 -2.358 -17.419 -7.133 1.00 0.00 H new ATOM 0 HG SER A 5 -3.877 -17.942 -8.806 1.00 0.00 H new ATOM 48 N SER A 6 -0.923 -18.370 -4.615 1.00 0.00 N ATOM 49 CA SER A 6 -0.386 -17.809 -3.381 1.00 0.00 C ATOM 50 C SER A 6 -0.437 -16.284 -3.409 1.00 0.00 C ATOM 51 O SER A 6 0.351 -15.639 -4.099 1.00 0.00 O ATOM 52 CB SER A 6 1.055 -18.278 -3.167 1.00 0.00 C ATOM 53 OG SER A 6 1.627 -17.666 -2.024 1.00 0.00 O ATOM 0 H SER A 6 -0.237 -18.482 -5.361 1.00 0.00 H new ATOM 0 HA SER A 6 -1.002 -18.161 -2.554 1.00 0.00 H new ATOM 0 HB2 SER A 6 1.074 -19.362 -3.051 1.00 0.00 H new ATOM 0 HB3 SER A 6 1.652 -18.041 -4.047 1.00 0.00 H new ATOM 0 HG SER A 6 2.547 -17.984 -1.909 1.00 0.00 H new ATOM 59 N GLY A 7 -1.371 -15.715 -2.654 1.00 0.00 N ATOM 60 CA GLY A 7 -1.509 -14.271 -2.606 1.00 0.00 C ATOM 61 C GLY A 7 -2.843 -13.798 -3.149 1.00 0.00 C ATOM 62 O GLY A 7 -3.206 -14.110 -4.284 1.00 0.00 O ATOM 0 H GLY A 7 -2.035 -16.228 -2.074 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -1.399 -13.933 -1.576 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -0.703 -13.813 -3.180 1.00 0.00 H new ATOM 66 N THR A 8 -3.576 -13.043 -2.337 1.00 0.00 N ATOM 67 CA THR A 8 -4.878 -12.528 -2.741 1.00 0.00 C ATOM 68 C THR A 8 -5.208 -11.232 -2.010 1.00 0.00 C ATOM 69 O THR A 8 -4.933 -11.092 -0.819 1.00 0.00 O ATOM 70 CB THR A 8 -5.996 -13.554 -2.473 1.00 0.00 C ATOM 71 OG1 THR A 8 -5.664 -14.809 -3.077 1.00 0.00 O ATOM 72 CG2 THR A 8 -7.327 -13.059 -3.019 1.00 0.00 C ATOM 0 H THR A 8 -3.290 -12.775 -1.395 1.00 0.00 H new ATOM 0 HA THR A 8 -4.822 -12.334 -3.812 1.00 0.00 H new ATOM 0 HB THR A 8 -6.089 -13.684 -1.395 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.379 -15.456 -2.901 1.00 0.00 H new ATOM 0 HG21 THR A 8 -8.101 -13.800 -2.818 1.00 0.00 H new ATOM 0 HG22 THR A 8 -7.591 -12.118 -2.536 1.00 0.00 H new ATOM 0 HG23 THR A 8 -7.244 -12.904 -4.095 1.00 0.00 H new ATOM 80 N GLY A 9 -5.801 -10.285 -2.731 1.00 0.00 N ATOM 81 CA GLY A 9 -6.159 -9.012 -2.134 1.00 0.00 C ATOM 82 C GLY A 9 -7.419 -9.099 -1.295 1.00 0.00 C ATOM 83 O GLY A 9 -8.460 -9.548 -1.773 1.00 0.00 O ATOM 0 H GLY A 9 -6.040 -10.377 -3.718 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -5.335 -8.662 -1.512 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.301 -8.272 -2.922 1.00 0.00 H new ATOM 87 N GLU A 10 -7.323 -8.671 -0.040 1.00 0.00 N ATOM 88 CA GLU A 10 -8.465 -8.706 0.867 1.00 0.00 C ATOM 89 C GLU A 10 -8.898 -7.294 1.251 1.00 0.00 C ATOM 90 O GLU A 10 -10.063 -7.056 1.569 1.00 0.00 O ATOM 91 CB GLU A 10 -8.120 -9.505 2.126 1.00 0.00 C ATOM 92 CG GLU A 10 -8.202 -11.010 1.933 1.00 0.00 C ATOM 93 CD GLU A 10 -9.604 -11.549 2.139 1.00 0.00 C ATOM 94 OE1 GLU A 10 -9.956 -11.861 3.296 1.00 0.00 O ATOM 95 OE2 GLU A 10 -10.350 -11.658 1.143 1.00 0.00 O ATOM 0 H GLU A 10 -6.468 -8.297 0.371 1.00 0.00 H new ATOM 0 HA GLU A 10 -9.292 -9.194 0.351 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -7.112 -9.243 2.448 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -8.797 -9.213 2.929 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -7.864 -11.263 0.928 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -7.522 -11.500 2.631 1.00 0.00 H new ATOM 102 N ARG A 11 -7.951 -6.362 1.218 1.00 0.00 N ATOM 103 CA ARG A 11 -8.234 -4.974 1.564 1.00 0.00 C ATOM 104 C ARG A 11 -8.381 -4.120 0.308 1.00 0.00 C ATOM 105 O ARG A 11 -7.832 -4.428 -0.750 1.00 0.00 O ATOM 106 CB ARG A 11 -7.121 -4.410 2.450 1.00 0.00 C ATOM 107 CG ARG A 11 -7.300 -4.724 3.926 1.00 0.00 C ATOM 108 CD ARG A 11 -6.623 -3.683 4.803 1.00 0.00 C ATOM 109 NE ARG A 11 -6.533 -4.114 6.196 1.00 0.00 N ATOM 110 CZ ARG A 11 -7.584 -4.217 7.002 1.00 0.00 C ATOM 111 NH1 ARG A 11 -8.797 -3.921 6.557 1.00 0.00 N ATOM 112 NH2 ARG A 11 -7.422 -4.617 8.257 1.00 0.00 N ATOM 0 H ARG A 11 -6.982 -6.543 0.955 1.00 0.00 H new ATOM 0 HA ARG A 11 -9.175 -4.947 2.113 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -6.164 -4.810 2.116 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -7.077 -3.329 2.320 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -8.363 -4.766 4.164 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -6.886 -5.709 4.142 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -5.622 -3.482 4.420 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -7.179 -2.747 4.749 1.00 0.00 H new ATOM 0 HE ARG A 11 -5.613 -4.349 6.570 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -8.926 -3.613 5.593 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -9.602 -4.001 7.178 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -6.490 -4.846 8.603 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -8.229 -4.696 8.875 1.00 0.00 H new ATOM 126 N PRO A 12 -9.140 -3.020 0.426 1.00 0.00 N ATOM 127 CA PRO A 12 -9.377 -2.099 -0.690 1.00 0.00 C ATOM 128 C PRO A 12 -8.126 -1.314 -1.069 1.00 0.00 C ATOM 129 O PRO A 12 -7.947 -0.935 -2.227 1.00 0.00 O ATOM 130 CB PRO A 12 -10.455 -1.157 -0.149 1.00 0.00 C ATOM 131 CG PRO A 12 -10.286 -1.197 1.331 1.00 0.00 C ATOM 132 CD PRO A 12 -9.824 -2.591 1.657 1.00 0.00 C ATOM 0 HA PRO A 12 -9.668 -2.626 -1.599 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.327 -0.146 -0.535 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.452 -1.486 -0.443 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -9.557 -0.457 1.661 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.224 -0.968 1.837 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.152 -2.601 2.515 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.661 -3.245 1.900 1.00 0.00 H new ATOM 140 N TYR A 13 -7.263 -1.074 -0.088 1.00 0.00 N ATOM 141 CA TYR A 13 -6.029 -0.333 -0.319 1.00 0.00 C ATOM 142 C TYR A 13 -4.815 -1.146 0.117 1.00 0.00 C ATOM 143 O TYR A 13 -4.780 -1.684 1.225 1.00 0.00 O ATOM 144 CB TYR A 13 -6.062 1.000 0.432 1.00 0.00 C ATOM 145 CG TYR A 13 -7.431 1.641 0.469 1.00 0.00 C ATOM 146 CD1 TYR A 13 -7.963 2.255 -0.658 1.00 0.00 C ATOM 147 CD2 TYR A 13 -8.192 1.633 1.631 1.00 0.00 C ATOM 148 CE1 TYR A 13 -9.213 2.842 -0.629 1.00 0.00 C ATOM 149 CE2 TYR A 13 -9.443 2.217 1.669 1.00 0.00 C ATOM 150 CZ TYR A 13 -9.949 2.820 0.537 1.00 0.00 C ATOM 151 OH TYR A 13 -11.195 3.404 0.571 1.00 0.00 O ATOM 0 H TYR A 13 -7.396 -1.382 0.875 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.947 -0.138 -1.388 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.717 0.840 1.454 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.360 1.689 -0.037 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.389 2.274 -1.573 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -7.799 1.162 2.520 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.612 3.315 -1.514 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -10.022 2.201 2.581 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.581 3.300 1.466 1.00 0.00 H new ATOM 161 N ILE A 14 -3.821 -1.231 -0.761 1.00 0.00 N ATOM 162 CA ILE A 14 -2.604 -1.976 -0.466 1.00 0.00 C ATOM 163 C ILE A 14 -1.398 -1.360 -1.168 1.00 0.00 C ATOM 164 O ILE A 14 -1.397 -1.187 -2.387 1.00 0.00 O ATOM 165 CB ILE A 14 -2.731 -3.452 -0.889 1.00 0.00 C ATOM 166 CG1 ILE A 14 -3.886 -4.121 -0.142 1.00 0.00 C ATOM 167 CG2 ILE A 14 -1.427 -4.191 -0.631 1.00 0.00 C ATOM 168 CD1 ILE A 14 -5.233 -3.912 -0.799 1.00 0.00 C ATOM 0 H ILE A 14 -3.835 -0.793 -1.682 1.00 0.00 H new ATOM 0 HA ILE A 14 -2.458 -1.927 0.613 1.00 0.00 H new ATOM 0 HB ILE A 14 -2.943 -3.492 -1.958 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -3.689 -5.191 -0.068 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -3.923 -3.733 0.876 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -1.533 -5.232 -0.935 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -0.625 -3.725 -1.204 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -1.187 -4.146 0.431 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -6.004 -4.414 -0.215 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -5.452 -2.845 -0.849 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -5.214 -4.326 -1.807 1.00 0.00 H new ATOM 180 N CYS A 15 -0.372 -1.031 -0.390 1.00 0.00 N ATOM 181 CA CYS A 15 0.841 -0.435 -0.935 1.00 0.00 C ATOM 182 C CYS A 15 1.543 -1.402 -1.885 1.00 0.00 C ATOM 183 O CYS A 15 1.598 -2.607 -1.634 1.00 0.00 O ATOM 184 CB CYS A 15 1.791 -0.035 0.196 1.00 0.00 C ATOM 185 SG CYS A 15 3.295 0.825 -0.366 1.00 0.00 S ATOM 0 H CYS A 15 -0.357 -1.167 0.621 1.00 0.00 H new ATOM 0 HA CYS A 15 0.558 0.456 -1.495 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.257 0.609 0.894 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.081 -0.930 0.746 1.00 0.00 H new ATOM 190 N THR A 16 2.079 -0.866 -2.977 1.00 0.00 N ATOM 191 CA THR A 16 2.776 -1.680 -3.965 1.00 0.00 C ATOM 192 C THR A 16 4.287 -1.594 -3.781 1.00 0.00 C ATOM 193 O THR A 16 5.017 -2.526 -4.117 1.00 0.00 O ATOM 194 CB THR A 16 2.420 -1.250 -5.400 1.00 0.00 C ATOM 195 OG1 THR A 16 2.729 0.136 -5.587 1.00 0.00 O ATOM 196 CG2 THR A 16 0.945 -1.488 -5.686 1.00 0.00 C ATOM 0 H THR A 16 2.044 0.129 -3.200 1.00 0.00 H new ATOM 0 HA THR A 16 2.452 -2.709 -3.811 1.00 0.00 H new ATOM 0 HB THR A 16 3.010 -1.850 -6.092 1.00 0.00 H new ATOM 0 HG1 THR A 16 2.501 0.401 -6.503 1.00 0.00 H new ATOM 0 HG21 THR A 16 0.717 -1.177 -6.705 1.00 0.00 H new ATOM 0 HG22 THR A 16 0.719 -2.548 -5.571 1.00 0.00 H new ATOM 0 HG23 THR A 16 0.341 -0.910 -4.987 1.00 0.00 H new ATOM 204 N VAL A 17 4.749 -0.470 -3.244 1.00 0.00 N ATOM 205 CA VAL A 17 6.174 -0.263 -3.013 1.00 0.00 C ATOM 206 C VAL A 17 6.757 -1.371 -2.143 1.00 0.00 C ATOM 207 O VAL A 17 7.680 -2.076 -2.552 1.00 0.00 O ATOM 208 CB VAL A 17 6.442 1.097 -2.340 1.00 0.00 C ATOM 209 CG1 VAL A 17 7.930 1.284 -2.088 1.00 0.00 C ATOM 210 CG2 VAL A 17 5.891 2.230 -3.193 1.00 0.00 C ATOM 0 H VAL A 17 4.158 0.311 -2.961 1.00 0.00 H new ATOM 0 HA VAL A 17 6.658 -0.279 -3.990 1.00 0.00 H new ATOM 0 HB VAL A 17 5.930 1.114 -1.378 1.00 0.00 H new ATOM 0 HG11 VAL A 17 8.100 2.250 -1.612 1.00 0.00 H new ATOM 0 HG12 VAL A 17 8.291 0.489 -1.435 1.00 0.00 H new ATOM 0 HG13 VAL A 17 8.467 1.247 -3.036 1.00 0.00 H new ATOM 0 HG21 VAL A 17 6.089 3.183 -2.703 1.00 0.00 H new ATOM 0 HG22 VAL A 17 6.373 2.217 -4.170 1.00 0.00 H new ATOM 0 HG23 VAL A 17 4.816 2.102 -3.317 1.00 0.00 H new ATOM 220 N CYS A 18 6.211 -1.521 -0.941 1.00 0.00 N ATOM 221 CA CYS A 18 6.676 -2.543 -0.011 1.00 0.00 C ATOM 222 C CYS A 18 5.756 -3.760 -0.038 1.00 0.00 C ATOM 223 O CYS A 18 6.217 -4.900 -0.087 1.00 0.00 O ATOM 224 CB CYS A 18 6.750 -1.977 1.408 1.00 0.00 C ATOM 225 SG CYS A 18 5.148 -1.411 2.067 1.00 0.00 S ATOM 0 H CYS A 18 5.445 -0.947 -0.588 1.00 0.00 H new ATOM 0 HA CYS A 18 7.673 -2.855 -0.322 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.154 -2.741 2.072 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.451 -1.142 1.419 1.00 0.00 H new ATOM 230 N GLY A 19 4.450 -3.510 -0.005 1.00 0.00 N ATOM 231 CA GLY A 19 3.486 -4.594 -0.026 1.00 0.00 C ATOM 232 C GLY A 19 2.671 -4.670 1.250 1.00 0.00 C ATOM 233 O GLY A 19 2.381 -5.758 1.747 1.00 0.00 O ATOM 0 H GLY A 19 4.043 -2.576 0.036 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.815 -4.463 -0.875 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.009 -5.538 -0.176 1.00 0.00 H new ATOM 237 N LYS A 20 2.300 -3.510 1.783 1.00 0.00 N ATOM 238 CA LYS A 20 1.514 -3.448 3.009 1.00 0.00 C ATOM 239 C LYS A 20 0.036 -3.232 2.697 1.00 0.00 C ATOM 240 O LYS A 20 -0.325 -2.869 1.578 1.00 0.00 O ATOM 241 CB LYS A 20 2.026 -2.322 3.911 1.00 0.00 C ATOM 242 CG LYS A 20 1.510 -2.404 5.337 1.00 0.00 C ATOM 243 CD LYS A 20 2.288 -1.485 6.265 1.00 0.00 C ATOM 244 CE LYS A 20 3.554 -2.154 6.779 1.00 0.00 C ATOM 245 NZ LYS A 20 3.253 -3.206 7.789 1.00 0.00 N ATOM 0 H LYS A 20 2.532 -2.600 1.384 1.00 0.00 H new ATOM 0 HA LYS A 20 1.622 -4.400 3.529 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.116 -2.346 3.926 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.734 -1.363 3.482 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.454 -2.135 5.359 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.585 -3.431 5.694 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.549 -0.568 5.736 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.658 -1.199 7.108 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.096 -2.597 5.943 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.208 -1.403 7.221 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.124 -3.459 8.297 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.550 -2.847 8.466 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.874 -4.048 7.311 1.00 0.00 H new ATOM 259 N ALA A 21 -0.813 -3.456 3.695 1.00 0.00 N ATOM 260 CA ALA A 21 -2.251 -3.282 3.527 1.00 0.00 C ATOM 261 C ALA A 21 -2.811 -2.316 4.565 1.00 0.00 C ATOM 262 O ALA A 21 -2.323 -2.250 5.694 1.00 0.00 O ATOM 263 CB ALA A 21 -2.959 -4.626 3.617 1.00 0.00 C ATOM 0 H ALA A 21 -0.530 -3.758 4.627 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.428 -2.856 2.539 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -4.032 -4.481 3.490 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.587 -5.287 2.834 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.766 -5.074 4.592 1.00 0.00 H new ATOM 269 N PHE A 22 -3.838 -1.568 4.177 1.00 0.00 N ATOM 270 CA PHE A 22 -4.465 -0.604 5.074 1.00 0.00 C ATOM 271 C PHE A 22 -5.980 -0.603 4.900 1.00 0.00 C ATOM 272 O PHE A 22 -6.493 -0.881 3.815 1.00 0.00 O ATOM 273 CB PHE A 22 -3.910 0.799 4.816 1.00 0.00 C ATOM 274 CG PHE A 22 -2.440 0.924 5.098 1.00 0.00 C ATOM 275 CD1 PHE A 22 -1.505 0.495 4.170 1.00 0.00 C ATOM 276 CD2 PHE A 22 -1.994 1.471 6.290 1.00 0.00 C ATOM 277 CE1 PHE A 22 -0.152 0.608 4.427 1.00 0.00 C ATOM 278 CE2 PHE A 22 -0.642 1.586 6.553 1.00 0.00 C ATOM 279 CZ PHE A 22 0.280 1.155 5.620 1.00 0.00 C ATOM 0 H PHE A 22 -4.254 -1.611 3.247 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.236 -0.896 6.099 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.097 1.069 3.777 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.452 1.515 5.434 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.837 0.068 3.235 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.711 1.812 7.022 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.567 0.269 3.696 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.307 2.012 7.487 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.337 1.245 5.822 1.00 0.00 H new ATOM 289 N THR A 23 -6.694 -0.291 5.977 1.00 0.00 N ATOM 290 CA THR A 23 -8.151 -0.256 5.945 1.00 0.00 C ATOM 291 C THR A 23 -8.655 0.957 5.171 1.00 0.00 C ATOM 292 O THR A 23 -9.363 0.818 4.173 1.00 0.00 O ATOM 293 CB THR A 23 -8.743 -0.226 7.367 1.00 0.00 C ATOM 294 OG1 THR A 23 -8.172 -1.274 8.158 1.00 0.00 O ATOM 295 CG2 THR A 23 -10.256 -0.381 7.326 1.00 0.00 C ATOM 0 H THR A 23 -6.287 -0.059 6.883 1.00 0.00 H new ATOM 0 HA THR A 23 -8.478 -1.166 5.442 1.00 0.00 H new ATOM 0 HB THR A 23 -8.504 0.738 7.816 1.00 0.00 H new ATOM 0 HG1 THR A 23 -8.552 -1.247 9.061 1.00 0.00 H new ATOM 0 HG21 THR A 23 -10.652 -0.357 8.341 1.00 0.00 H new ATOM 0 HG22 THR A 23 -10.690 0.435 6.748 1.00 0.00 H new ATOM 0 HG23 THR A 23 -10.512 -1.332 6.859 1.00 0.00 H new ATOM 303 N ASP A 24 -8.286 2.145 5.637 1.00 0.00 N ATOM 304 CA ASP A 24 -8.700 3.383 4.986 1.00 0.00 C ATOM 305 C ASP A 24 -7.564 3.965 4.152 1.00 0.00 C ATOM 306 O ASP A 24 -6.415 4.007 4.593 1.00 0.00 O ATOM 307 CB ASP A 24 -9.158 4.404 6.029 1.00 0.00 C ATOM 308 CG ASP A 24 -10.625 4.254 6.382 1.00 0.00 C ATOM 309 OD1 ASP A 24 -11.072 3.105 6.583 1.00 0.00 O ATOM 310 OD2 ASP A 24 -11.325 5.285 6.457 1.00 0.00 O ATOM 0 H ASP A 24 -7.701 2.277 6.462 1.00 0.00 H new ATOM 0 HA ASP A 24 -9.534 3.154 4.322 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -8.557 4.292 6.931 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -8.980 5.410 5.651 1.00 0.00 H new ATOM 315 N ARG A 25 -7.892 4.410 2.943 1.00 0.00 N ATOM 316 CA ARG A 25 -6.898 4.987 2.046 1.00 0.00 C ATOM 317 C ARG A 25 -5.994 5.964 2.792 1.00 0.00 C ATOM 318 O ARG A 25 -4.769 5.863 2.730 1.00 0.00 O ATOM 319 CB ARG A 25 -7.586 5.700 0.880 1.00 0.00 C ATOM 320 CG ARG A 25 -6.622 6.431 -0.040 1.00 0.00 C ATOM 321 CD ARG A 25 -7.360 7.344 -1.007 1.00 0.00 C ATOM 322 NE ARG A 25 -6.460 7.942 -1.990 1.00 0.00 N ATOM 323 CZ ARG A 25 -6.775 9.002 -2.726 1.00 0.00 C ATOM 324 NH1 ARG A 25 -7.962 9.577 -2.592 1.00 0.00 N ATOM 325 NH2 ARG A 25 -5.902 9.488 -3.600 1.00 0.00 N ATOM 0 H ARG A 25 -8.838 4.382 2.563 1.00 0.00 H new ATOM 0 HA ARG A 25 -6.283 4.176 1.656 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -8.147 4.969 0.298 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -8.308 6.413 1.277 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -5.923 7.018 0.556 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -6.032 5.706 -0.601 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -8.134 6.776 -1.523 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -7.863 8.133 -0.448 1.00 0.00 H new ATOM 0 HE ARG A 25 -5.539 7.523 -2.118 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -8.636 9.206 -1.922 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -8.201 10.391 -3.158 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -4.988 9.047 -3.707 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -6.145 10.302 -4.165 1.00 0.00 H new ATOM 339 N SER A 26 -6.607 6.911 3.496 1.00 0.00 N ATOM 340 CA SER A 26 -5.858 7.909 4.250 1.00 0.00 C ATOM 341 C SER A 26 -4.589 7.303 4.841 1.00 0.00 C ATOM 342 O SER A 26 -3.486 7.794 4.606 1.00 0.00 O ATOM 343 CB SER A 26 -6.726 8.493 5.366 1.00 0.00 C ATOM 344 OG SER A 26 -7.923 9.046 4.845 1.00 0.00 O ATOM 0 H SER A 26 -7.620 7.008 3.560 1.00 0.00 H new ATOM 0 HA SER A 26 -5.573 8.708 3.565 1.00 0.00 H new ATOM 0 HB2 SER A 26 -6.966 7.714 6.089 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.168 9.263 5.900 1.00 0.00 H new ATOM 0 HG SER A 26 -8.461 9.411 5.578 1.00 0.00 H new ATOM 350 N ASN A 27 -4.755 6.232 5.611 1.00 0.00 N ATOM 351 CA ASN A 27 -3.624 5.559 6.238 1.00 0.00 C ATOM 352 C ASN A 27 -2.565 5.194 5.201 1.00 0.00 C ATOM 353 O ASN A 27 -1.374 5.434 5.403 1.00 0.00 O ATOM 354 CB ASN A 27 -4.094 4.299 6.968 1.00 0.00 C ATOM 355 CG ASN A 27 -3.218 3.960 8.159 1.00 0.00 C ATOM 356 OD1 ASN A 27 -2.004 3.806 8.027 1.00 0.00 O ATOM 357 ND2 ASN A 27 -3.833 3.842 9.330 1.00 0.00 N ATOM 0 H ASN A 27 -5.662 5.812 5.815 1.00 0.00 H new ATOM 0 HA ASN A 27 -3.180 6.245 6.960 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -5.121 4.439 7.304 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -4.098 3.460 6.273 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -3.296 3.615 10.167 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -4.842 3.978 9.392 1.00 0.00 H new ATOM 364 N LEU A 28 -3.008 4.614 4.091 1.00 0.00 N ATOM 365 CA LEU A 28 -2.099 4.217 3.021 1.00 0.00 C ATOM 366 C LEU A 28 -1.288 5.409 2.524 1.00 0.00 C ATOM 367 O LEU A 28 -0.069 5.324 2.375 1.00 0.00 O ATOM 368 CB LEU A 28 -2.884 3.600 1.861 1.00 0.00 C ATOM 369 CG LEU A 28 -2.070 3.233 0.620 1.00 0.00 C ATOM 370 CD1 LEU A 28 -1.055 2.149 0.949 1.00 0.00 C ATOM 371 CD2 LEU A 28 -2.989 2.781 -0.506 1.00 0.00 C ATOM 0 H LEU A 28 -3.990 4.408 3.908 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.409 3.474 3.421 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.382 2.701 2.223 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.665 4.300 1.565 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.530 4.120 0.288 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.485 1.901 0.054 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.377 2.508 1.723 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.575 1.260 1.306 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.393 2.524 -1.381 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.556 1.908 -0.184 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.677 3.587 -0.760 1.00 0.00 H new ATOM 383 N ILE A 29 -1.973 6.519 2.271 1.00 0.00 N ATOM 384 CA ILE A 29 -1.316 7.730 1.795 1.00 0.00 C ATOM 385 C ILE A 29 -0.201 8.159 2.742 1.00 0.00 C ATOM 386 O ILE A 29 0.950 8.320 2.333 1.00 0.00 O ATOM 387 CB ILE A 29 -2.316 8.890 1.639 1.00 0.00 C ATOM 388 CG1 ILE A 29 -3.452 8.489 0.694 1.00 0.00 C ATOM 389 CG2 ILE A 29 -1.608 10.135 1.126 1.00 0.00 C ATOM 390 CD1 ILE A 29 -4.617 9.454 0.707 1.00 0.00 C ATOM 0 H ILE A 29 -2.983 6.605 2.388 1.00 0.00 H new ATOM 0 HA ILE A 29 -0.891 7.495 0.819 1.00 0.00 H new ATOM 0 HB ILE A 29 -2.743 9.116 2.616 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.061 8.417 -0.321 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -3.809 7.497 0.969 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.329 10.946 1.021 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -0.831 10.429 1.832 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.156 9.923 0.157 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -5.384 9.107 0.015 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -5.033 9.508 1.713 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.274 10.443 0.403 1.00 0.00 H new ATOM 402 N LYS A 30 -0.548 8.342 4.012 1.00 0.00 N ATOM 403 CA LYS A 30 0.423 8.749 5.020 1.00 0.00 C ATOM 404 C LYS A 30 1.576 7.754 5.098 1.00 0.00 C ATOM 405 O LYS A 30 2.714 8.129 5.383 1.00 0.00 O ATOM 406 CB LYS A 30 -0.252 8.872 6.388 1.00 0.00 C ATOM 407 CG LYS A 30 0.725 9.076 7.533 1.00 0.00 C ATOM 408 CD LYS A 30 1.207 7.751 8.097 1.00 0.00 C ATOM 409 CE LYS A 30 0.303 7.259 9.217 1.00 0.00 C ATOM 410 NZ LYS A 30 0.307 8.188 10.381 1.00 0.00 N ATOM 0 H LYS A 30 -1.496 8.215 4.367 1.00 0.00 H new ATOM 0 HA LYS A 30 0.824 9.721 4.731 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -0.951 9.708 6.365 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -0.837 7.972 6.577 1.00 0.00 H new ATOM 0 HG2 LYS A 30 1.579 9.656 7.185 1.00 0.00 H new ATOM 0 HG3 LYS A 30 0.246 9.656 8.322 1.00 0.00 H new ATOM 0 HD2 LYS A 30 1.240 7.007 7.302 1.00 0.00 H new ATOM 0 HD3 LYS A 30 2.224 7.863 8.472 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -0.715 7.151 8.842 1.00 0.00 H new ATOM 0 HE3 LYS A 30 0.630 6.271 9.540 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 0.089 7.658 11.249 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 1.245 8.628 10.470 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -0.410 8.927 10.238 1.00 0.00 H new ATOM 424 N HIS A 31 1.275 6.485 4.842 1.00 0.00 N ATOM 425 CA HIS A 31 2.288 5.436 4.882 1.00 0.00 C ATOM 426 C HIS A 31 3.326 5.641 3.782 1.00 0.00 C ATOM 427 O HIS A 31 4.528 5.545 4.025 1.00 0.00 O ATOM 428 CB HIS A 31 1.635 4.062 4.734 1.00 0.00 C ATOM 429 CG HIS A 31 2.586 2.991 4.293 1.00 0.00 C ATOM 430 ND1 HIS A 31 3.390 2.292 5.168 1.00 0.00 N ATOM 431 CD2 HIS A 31 2.857 2.501 3.061 1.00 0.00 C ATOM 432 CE1 HIS A 31 4.116 1.419 4.493 1.00 0.00 C ATOM 433 NE2 HIS A 31 3.811 1.525 3.212 1.00 0.00 N ATOM 0 H HIS A 31 0.338 6.158 4.605 1.00 0.00 H new ATOM 0 HA HIS A 31 2.792 5.488 5.847 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.193 3.774 5.688 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.820 4.132 4.014 1.00 0.00 H new ATOM 0 HD1 HIS A 31 3.420 2.428 6.178 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.407 2.818 2.132 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.836 0.735 4.916 1.00 0.00 H new ATOM 441 N GLN A 32 2.851 5.922 2.573 1.00 0.00 N ATOM 442 CA GLN A 32 3.738 6.138 1.436 1.00 0.00 C ATOM 443 C GLN A 32 4.824 7.153 1.778 1.00 0.00 C ATOM 444 O GLN A 32 5.897 7.158 1.174 1.00 0.00 O ATOM 445 CB GLN A 32 2.939 6.617 0.222 1.00 0.00 C ATOM 446 CG GLN A 32 2.058 5.541 -0.390 1.00 0.00 C ATOM 447 CD GLN A 32 2.797 4.687 -1.401 1.00 0.00 C ATOM 448 OE1 GLN A 32 4.027 4.688 -1.451 1.00 0.00 O ATOM 449 NE2 GLN A 32 2.049 3.952 -2.215 1.00 0.00 N ATOM 0 H GLN A 32 1.858 6.005 2.356 1.00 0.00 H new ATOM 0 HA GLN A 32 4.216 5.189 1.195 1.00 0.00 H new ATOM 0 HB2 GLN A 32 2.315 7.460 0.518 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.631 6.983 -0.536 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.667 4.903 0.402 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.201 6.010 -0.874 1.00 0.00 H new ATOM 0 HE21 GLN A 32 1.032 3.981 -2.139 1.00 0.00 H new ATOM 0 HE22 GLN A 32 2.491 3.358 -2.916 1.00 0.00 H new ATOM 458 N LYS A 33 4.538 8.012 2.750 1.00 0.00 N ATOM 459 CA LYS A 33 5.490 9.032 3.174 1.00 0.00 C ATOM 460 C LYS A 33 6.870 8.425 3.409 1.00 0.00 C ATOM 461 O LYS A 33 7.885 9.116 3.319 1.00 0.00 O ATOM 462 CB LYS A 33 4.999 9.718 4.451 1.00 0.00 C ATOM 463 CG LYS A 33 3.721 10.515 4.260 1.00 0.00 C ATOM 464 CD LYS A 33 3.997 11.867 3.622 1.00 0.00 C ATOM 465 CE LYS A 33 2.795 12.367 2.835 1.00 0.00 C ATOM 466 NZ LYS A 33 2.891 13.824 2.543 1.00 0.00 N ATOM 0 H LYS A 33 3.654 8.022 3.259 1.00 0.00 H new ATOM 0 HA LYS A 33 5.569 9.773 2.378 1.00 0.00 H new ATOM 0 HB2 LYS A 33 4.835 8.962 5.219 1.00 0.00 H new ATOM 0 HB3 LYS A 33 5.780 10.383 4.820 1.00 0.00 H new ATOM 0 HG2 LYS A 33 3.029 9.951 3.634 1.00 0.00 H new ATOM 0 HG3 LYS A 33 3.234 10.659 5.224 1.00 0.00 H new ATOM 0 HD2 LYS A 33 4.253 12.590 4.396 1.00 0.00 H new ATOM 0 HD3 LYS A 33 4.860 11.789 2.960 1.00 0.00 H new ATOM 0 HE2 LYS A 33 2.718 11.813 1.899 1.00 0.00 H new ATOM 0 HE3 LYS A 33 1.884 12.169 3.399 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 2.053 14.126 2.006 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 2.939 14.355 3.436 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 3.747 14.010 1.983 1.00 0.00 H new ATOM 480 N ILE A 34 6.898 7.131 3.707 1.00 0.00 N ATOM 481 CA ILE A 34 8.154 6.431 3.951 1.00 0.00 C ATOM 482 C ILE A 34 8.871 6.117 2.643 1.00 0.00 C ATOM 483 O ILE A 34 10.101 6.094 2.587 1.00 0.00 O ATOM 484 CB ILE A 34 7.926 5.121 4.727 1.00 0.00 C ATOM 485 CG1 ILE A 34 7.352 4.047 3.801 1.00 0.00 C ATOM 486 CG2 ILE A 34 6.999 5.359 5.909 1.00 0.00 C ATOM 487 CD1 ILE A 34 7.007 2.757 4.511 1.00 0.00 C ATOM 0 H ILE A 34 6.066 6.546 3.785 1.00 0.00 H new ATOM 0 HA ILE A 34 8.775 7.096 4.552 1.00 0.00 H new ATOM 0 HB ILE A 34 8.885 4.771 5.108 1.00 0.00 H new ATOM 0 HG12 ILE A 34 6.456 4.437 3.318 1.00 0.00 H new ATOM 0 HG13 ILE A 34 8.074 3.836 3.012 1.00 0.00 H new ATOM 0 HG21 ILE A 34 6.848 4.423 6.447 1.00 0.00 H new ATOM 0 HG22 ILE A 34 7.445 6.095 6.578 1.00 0.00 H new ATOM 0 HG23 ILE A 34 6.039 5.730 5.550 1.00 0.00 H new ATOM 0 HD11 ILE A 34 6.606 2.042 3.792 1.00 0.00 H new ATOM 0 HD12 ILE A 34 7.904 2.344 4.971 1.00 0.00 H new ATOM 0 HD13 ILE A 34 6.262 2.954 5.282 1.00 0.00 H new ATOM 499 N HIS A 35 8.095 5.875 1.592 1.00 0.00 N ATOM 500 CA HIS A 35 8.656 5.564 0.282 1.00 0.00 C ATOM 501 C HIS A 35 8.874 6.836 -0.532 1.00 0.00 C ATOM 502 O HIS A 35 8.898 6.802 -1.763 1.00 0.00 O ATOM 503 CB HIS A 35 7.734 4.610 -0.478 1.00 0.00 C ATOM 504 CG HIS A 35 7.325 3.410 0.320 1.00 0.00 C ATOM 505 ND1 HIS A 35 8.230 2.517 0.854 1.00 0.00 N ATOM 506 CD2 HIS A 35 6.099 2.959 0.675 1.00 0.00 C ATOM 507 CE1 HIS A 35 7.578 1.567 1.501 1.00 0.00 C ATOM 508 NE2 HIS A 35 6.284 1.812 1.408 1.00 0.00 N ATOM 0 H HIS A 35 7.076 5.888 1.622 1.00 0.00 H new ATOM 0 HA HIS A 35 9.621 5.081 0.433 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.840 5.152 -0.788 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.237 4.278 -1.386 1.00 0.00 H new ATOM 0 HD1 HIS A 35 9.244 2.580 0.764 1.00 0.00 H new ATOM 0 HD2 HIS A 35 5.152 3.416 0.428 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.027 0.732 2.018 1.00 0.00 H new ATOM 516 N THR A 36 9.031 7.958 0.163 1.00 0.00 N ATOM 517 CA THR A 36 9.244 9.241 -0.494 1.00 0.00 C ATOM 518 C THR A 36 10.396 10.004 0.149 1.00 0.00 C ATOM 519 O THR A 36 10.206 10.726 1.127 1.00 0.00 O ATOM 520 CB THR A 36 7.976 10.114 -0.448 1.00 0.00 C ATOM 521 OG1 THR A 36 7.759 10.592 0.885 1.00 0.00 O ATOM 522 CG2 THR A 36 6.760 9.328 -0.914 1.00 0.00 C ATOM 0 H THR A 36 9.015 8.004 1.182 1.00 0.00 H new ATOM 0 HA THR A 36 9.490 9.026 -1.534 1.00 0.00 H new ATOM 0 HB THR A 36 8.120 10.961 -1.119 1.00 0.00 H new ATOM 0 HG1 THR A 36 8.591 10.521 1.398 1.00 0.00 H new ATOM 0 HG21 THR A 36 5.877 9.966 -0.873 1.00 0.00 H new ATOM 0 HG22 THR A 36 6.916 8.990 -1.938 1.00 0.00 H new ATOM 0 HG23 THR A 36 6.615 8.464 -0.265 1.00 0.00 H new ATOM 530 N GLY A 37 11.593 9.839 -0.406 1.00 0.00 N ATOM 531 CA GLY A 37 12.759 10.519 0.127 1.00 0.00 C ATOM 532 C GLY A 37 13.394 11.457 -0.880 1.00 0.00 C ATOM 533 O GLY A 37 14.228 11.042 -1.684 1.00 0.00 O ATOM 0 H GLY A 37 11.776 9.246 -1.216 1.00 0.00 H new ATOM 0 HA2 GLY A 37 12.472 11.084 1.014 1.00 0.00 H new ATOM 0 HA3 GLY A 37 13.494 9.779 0.444 1.00 0.00 H new ATOM 537 N GLU A 38 12.997 12.725 -0.837 1.00 0.00 N ATOM 538 CA GLU A 38 13.532 13.724 -1.756 1.00 0.00 C ATOM 539 C GLU A 38 14.992 14.031 -1.435 1.00 0.00 C ATOM 540 O GLU A 38 15.841 14.062 -2.326 1.00 0.00 O ATOM 541 CB GLU A 38 12.702 15.008 -1.687 1.00 0.00 C ATOM 542 CG GLU A 38 11.325 14.877 -2.315 1.00 0.00 C ATOM 543 CD GLU A 38 10.576 13.652 -1.828 1.00 0.00 C ATOM 544 OE1 GLU A 38 10.850 12.547 -2.341 1.00 0.00 O ATOM 545 OE2 GLU A 38 9.716 13.797 -0.934 1.00 0.00 O ATOM 0 H GLU A 38 12.308 13.085 -0.177 1.00 0.00 H new ATOM 0 HA GLU A 38 13.478 13.318 -2.766 1.00 0.00 H new ATOM 0 HB2 GLU A 38 12.590 15.302 -0.644 1.00 0.00 H new ATOM 0 HB3 GLU A 38 13.246 15.809 -2.187 1.00 0.00 H new ATOM 0 HG2 GLU A 38 10.741 15.769 -2.090 1.00 0.00 H new ATOM 0 HG3 GLU A 38 11.427 14.829 -3.399 1.00 0.00 H new ATOM 552 N LYS A 39 15.276 14.257 -0.157 1.00 0.00 N ATOM 553 CA LYS A 39 16.633 14.560 0.283 1.00 0.00 C ATOM 554 C LYS A 39 17.557 13.368 0.060 1.00 0.00 C ATOM 555 O LYS A 39 17.143 12.210 0.127 1.00 0.00 O ATOM 556 CB LYS A 39 16.635 14.951 1.763 1.00 0.00 C ATOM 557 CG LYS A 39 15.573 15.975 2.123 1.00 0.00 C ATOM 558 CD LYS A 39 16.096 17.395 1.980 1.00 0.00 C ATOM 559 CE LYS A 39 15.849 17.942 0.583 1.00 0.00 C ATOM 560 NZ LYS A 39 14.422 18.313 0.377 1.00 0.00 N ATOM 0 H LYS A 39 14.585 14.236 0.593 1.00 0.00 H new ATOM 0 HA LYS A 39 17.002 15.398 -0.309 1.00 0.00 H new ATOM 0 HB2 LYS A 39 16.484 14.056 2.367 1.00 0.00 H new ATOM 0 HB3 LYS A 39 17.615 15.350 2.023 1.00 0.00 H new ATOM 0 HG2 LYS A 39 14.703 15.840 1.480 1.00 0.00 H new ATOM 0 HG3 LYS A 39 15.240 15.810 3.148 1.00 0.00 H new ATOM 0 HD2 LYS A 39 15.611 18.038 2.715 1.00 0.00 H new ATOM 0 HD3 LYS A 39 17.164 17.414 2.196 1.00 0.00 H new ATOM 0 HE2 LYS A 39 16.479 18.816 0.419 1.00 0.00 H new ATOM 0 HE3 LYS A 39 16.141 17.196 -0.156 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 14.327 18.849 -0.509 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 13.843 17.451 0.323 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 14.097 18.899 1.173 1.00 0.00 H new ATOM 574 N PRO A 40 18.839 13.654 -0.211 1.00 0.00 N ATOM 575 CA PRO A 40 19.849 12.618 -0.448 1.00 0.00 C ATOM 576 C PRO A 40 20.188 11.840 0.819 1.00 0.00 C ATOM 577 O PRO A 40 20.377 12.424 1.886 1.00 0.00 O ATOM 578 CB PRO A 40 21.065 13.412 -0.930 1.00 0.00 C ATOM 579 CG PRO A 40 20.886 14.772 -0.348 1.00 0.00 C ATOM 580 CD PRO A 40 19.402 15.012 -0.307 1.00 0.00 C ATOM 0 HA PRO A 40 19.505 11.867 -1.159 1.00 0.00 H new ATOM 0 HB2 PRO A 40 21.995 12.956 -0.591 1.00 0.00 H new ATOM 0 HB3 PRO A 40 21.107 13.450 -2.019 1.00 0.00 H new ATOM 0 HG2 PRO A 40 21.318 14.829 0.651 1.00 0.00 H new ATOM 0 HG3 PRO A 40 21.387 15.526 -0.956 1.00 0.00 H new ATOM 0 HD2 PRO A 40 19.118 15.626 0.547 1.00 0.00 H new ATOM 0 HD3 PRO A 40 19.054 15.529 -1.201 1.00 0.00 H new ATOM 588 N SER A 41 20.265 10.519 0.693 1.00 0.00 N ATOM 589 CA SER A 41 20.579 9.660 1.829 1.00 0.00 C ATOM 590 C SER A 41 20.821 8.224 1.374 1.00 0.00 C ATOM 591 O SER A 41 20.589 7.880 0.216 1.00 0.00 O ATOM 592 CB SER A 41 19.443 9.698 2.853 1.00 0.00 C ATOM 593 OG SER A 41 18.252 9.152 2.314 1.00 0.00 O ATOM 0 H SER A 41 20.114 10.020 -0.184 1.00 0.00 H new ATOM 0 HA SER A 41 21.491 10.034 2.294 1.00 0.00 H new ATOM 0 HB2 SER A 41 19.733 9.139 3.743 1.00 0.00 H new ATOM 0 HB3 SER A 41 19.266 10.727 3.166 1.00 0.00 H new ATOM 0 HG SER A 41 17.542 9.186 2.989 1.00 0.00 H new ATOM 599 N GLY A 42 21.291 7.389 2.296 1.00 0.00 N ATOM 600 CA GLY A 42 21.558 6.000 1.972 1.00 0.00 C ATOM 601 C GLY A 42 23.038 5.674 1.992 1.00 0.00 C ATOM 602 O GLY A 42 23.892 6.558 1.910 1.00 0.00 O ATOM 0 H GLY A 42 21.492 7.650 3.261 1.00 0.00 H new ATOM 0 HA2 GLY A 42 21.038 5.358 2.683 1.00 0.00 H new ATOM 0 HA3 GLY A 42 21.153 5.776 0.985 1.00 0.00 H new ATOM 606 N PRO A 43 23.361 4.377 2.105 1.00 0.00 N ATOM 607 CA PRO A 43 24.749 3.907 2.139 1.00 0.00 C ATOM 608 C PRO A 43 25.448 4.065 0.794 1.00 0.00 C ATOM 609 O PRO A 43 25.489 3.132 -0.009 1.00 0.00 O ATOM 610 CB PRO A 43 24.613 2.425 2.501 1.00 0.00 C ATOM 611 CG PRO A 43 23.251 2.045 2.032 1.00 0.00 C ATOM 612 CD PRO A 43 22.396 3.270 2.207 1.00 0.00 C ATOM 0 HA PRO A 43 25.355 4.478 2.842 1.00 0.00 H new ATOM 0 HB2 PRO A 43 25.382 1.826 2.013 1.00 0.00 H new ATOM 0 HB3 PRO A 43 24.720 2.268 3.574 1.00 0.00 H new ATOM 0 HG2 PRO A 43 23.271 1.729 0.989 1.00 0.00 H new ATOM 0 HG3 PRO A 43 22.858 1.209 2.611 1.00 0.00 H new ATOM 0 HD2 PRO A 43 21.626 3.336 1.438 1.00 0.00 H new ATOM 0 HD3 PRO A 43 21.885 3.269 3.170 1.00 0.00 H new ATOM 620 N SER A 44 25.999 5.250 0.553 1.00 0.00 N ATOM 621 CA SER A 44 26.694 5.531 -0.698 1.00 0.00 C ATOM 622 C SER A 44 28.126 5.008 -0.652 1.00 0.00 C ATOM 623 O SER A 44 28.896 5.352 0.245 1.00 0.00 O ATOM 624 CB SER A 44 26.697 7.035 -0.977 1.00 0.00 C ATOM 625 OG SER A 44 27.266 7.754 0.103 1.00 0.00 O ATOM 0 H SER A 44 25.978 6.032 1.208 1.00 0.00 H new ATOM 0 HA SER A 44 26.165 5.021 -1.503 1.00 0.00 H new ATOM 0 HB2 SER A 44 27.259 7.238 -1.889 1.00 0.00 H new ATOM 0 HB3 SER A 44 25.677 7.378 -1.149 1.00 0.00 H new ATOM 0 HG SER A 44 27.924 7.190 0.561 1.00 0.00 H new ATOM 631 N SER A 45 28.476 4.175 -1.627 1.00 0.00 N ATOM 632 CA SER A 45 29.815 3.600 -1.697 1.00 0.00 C ATOM 633 C SER A 45 30.861 4.599 -1.212 1.00 0.00 C ATOM 634 O SER A 45 30.852 5.764 -1.606 1.00 0.00 O ATOM 635 CB SER A 45 30.132 3.166 -3.129 1.00 0.00 C ATOM 636 OG SER A 45 31.295 2.359 -3.172 1.00 0.00 O ATOM 0 H SER A 45 27.852 3.883 -2.379 1.00 0.00 H new ATOM 0 HA SER A 45 29.843 2.726 -1.046 1.00 0.00 H new ATOM 0 HB2 SER A 45 29.287 2.614 -3.540 1.00 0.00 H new ATOM 0 HB3 SER A 45 30.273 4.046 -3.756 1.00 0.00 H new ATOM 0 HG SER A 45 31.475 2.093 -4.098 1.00 0.00 H new ATOM 642 N GLY A 46 31.763 4.132 -0.354 1.00 0.00 N ATOM 643 CA GLY A 46 32.804 4.997 0.171 1.00 0.00 C ATOM 644 C GLY A 46 32.745 5.124 1.680 1.00 0.00 C ATOM 645 O GLY A 46 33.656 4.650 2.357 1.00 0.00 O ATOM 0 H GLY A 46 31.792 3.171 -0.013 1.00 0.00 H new ATOM 0 HA2 GLY A 46 33.779 4.605 -0.120 1.00 0.00 H new ATOM 0 HA3 GLY A 46 32.711 5.986 -0.278 1.00 0.00 H new TER 649 GLY A 46 HETATM 650 ZN ZN A 201 4.644 0.808 1.602 1.00 0.00 ZN