USER MOD reduce.3.24.130724 H: found=0, std=0, add=434, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 431 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 48 HIS HE2 : A 48 HIS NE2 : A 401 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 37:sc= 1.1 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 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 SER OG : rot 18:sc= 0.325! USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 ASN : amide:sc= -0.148 K(o=-0.15,f=-1.3!) USER MOD Single : A 19 THR OG1 : rot 71:sc= 0.0615 USER MOD Single : A 23 LYS NZ :NH3+ -147:sc= 0 (180deg=-0.386) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0.143 USER MOD Single : A 31 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 118:sc= -0.264 USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 42 HIS : no HD1:sc= -5.17! C(o=-5.2!,f=-8!) USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 51 THR OG1 : rot 53:sc= 0.37 USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 59 SER OG : rot 8:sc= 0.845 USER MOD Single : A 62 SER OG : rot -56:sc= 0.106 USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -34.981 -30.584 10.696 1.00 0.00 N ATOM 2 CA GLY A 1 -35.326 -29.174 10.690 1.00 0.00 C ATOM 3 C GLY A 1 -34.490 -28.377 9.707 1.00 0.00 C ATOM 4 O GLY A 1 -33.754 -27.472 10.099 1.00 0.00 O ATOM 0 H1 GLY A 1 -35.580 -31.085 11.383 1.00 0.00 H new ATOM 0 H2 GLY A 1 -35.134 -30.983 9.748 1.00 0.00 H new ATOM 0 H3 GLY A 1 -33.982 -30.696 10.961 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -36.381 -29.062 10.439 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -35.191 -28.766 11.692 1.00 0.00 H new ATOM 8 N SER A 2 -34.603 -28.715 8.427 1.00 0.00 N ATOM 9 CA SER A 2 -33.847 -28.028 7.386 1.00 0.00 C ATOM 10 C SER A 2 -34.653 -27.949 6.093 1.00 0.00 C ATOM 11 O SER A 2 -35.205 -28.947 5.630 1.00 0.00 O ATOM 12 CB SER A 2 -32.521 -28.747 7.130 1.00 0.00 C ATOM 13 OG SER A 2 -31.642 -28.604 8.233 1.00 0.00 O ATOM 0 H SER A 2 -35.210 -29.460 8.086 1.00 0.00 H new ATOM 0 HA SER A 2 -33.642 -27.014 7.729 1.00 0.00 H new ATOM 0 HB2 SER A 2 -32.707 -29.805 6.944 1.00 0.00 H new ATOM 0 HB3 SER A 2 -32.052 -28.343 6.233 1.00 0.00 H new ATOM 0 HG SER A 2 -30.803 -29.074 8.045 1.00 0.00 H new ATOM 19 N SER A 3 -34.716 -26.754 5.514 1.00 0.00 N ATOM 20 CA SER A 3 -35.457 -26.541 4.277 1.00 0.00 C ATOM 21 C SER A 3 -35.082 -25.205 3.642 1.00 0.00 C ATOM 22 O SER A 3 -34.870 -24.213 4.337 1.00 0.00 O ATOM 23 CB SER A 3 -36.962 -26.587 4.544 1.00 0.00 C ATOM 24 OG SER A 3 -37.453 -27.914 4.468 1.00 0.00 O ATOM 0 H SER A 3 -34.262 -25.918 5.883 1.00 0.00 H new ATOM 0 HA SER A 3 -35.194 -27.340 3.583 1.00 0.00 H new ATOM 0 HB2 SER A 3 -37.172 -26.174 5.531 1.00 0.00 H new ATOM 0 HB3 SER A 3 -37.482 -25.961 3.819 1.00 0.00 H new ATOM 0 HG SER A 3 -36.790 -28.530 4.844 1.00 0.00 H new ATOM 30 N GLY A 4 -35.003 -25.189 2.314 1.00 0.00 N ATOM 31 CA GLY A 4 -34.654 -23.971 1.607 1.00 0.00 C ATOM 32 C GLY A 4 -33.185 -23.915 1.240 1.00 0.00 C ATOM 33 O GLY A 4 -32.320 -24.202 2.068 1.00 0.00 O ATOM 0 H GLY A 4 -35.174 -25.998 1.716 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -35.255 -23.896 0.701 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -34.903 -23.110 2.227 1.00 0.00 H new ATOM 37 N SER A 5 -32.901 -23.545 -0.005 1.00 0.00 N ATOM 38 CA SER A 5 -31.525 -23.457 -0.481 1.00 0.00 C ATOM 39 C SER A 5 -31.281 -22.131 -1.195 1.00 0.00 C ATOM 40 O SER A 5 -31.611 -21.977 -2.371 1.00 0.00 O ATOM 41 CB SER A 5 -31.214 -24.622 -1.423 1.00 0.00 C ATOM 42 OG SER A 5 -29.926 -24.483 -1.998 1.00 0.00 O ATOM 0 H SER A 5 -33.605 -23.301 -0.702 1.00 0.00 H new ATOM 0 HA SER A 5 -30.863 -23.511 0.383 1.00 0.00 H new ATOM 0 HB2 SER A 5 -31.271 -25.562 -0.875 1.00 0.00 H new ATOM 0 HB3 SER A 5 -31.965 -24.666 -2.212 1.00 0.00 H new ATOM 0 HG SER A 5 -29.751 -25.240 -2.595 1.00 0.00 H new ATOM 48 N SER A 6 -30.701 -21.177 -0.476 1.00 0.00 N ATOM 49 CA SER A 6 -30.416 -19.862 -1.038 1.00 0.00 C ATOM 50 C SER A 6 -29.404 -19.111 -0.178 1.00 0.00 C ATOM 51 O SER A 6 -29.035 -19.564 0.905 1.00 0.00 O ATOM 52 CB SER A 6 -31.704 -19.045 -1.160 1.00 0.00 C ATOM 53 OG SER A 6 -31.590 -18.062 -2.174 1.00 0.00 O ATOM 0 H SER A 6 -30.419 -21.289 0.498 1.00 0.00 H new ATOM 0 HA SER A 6 -29.989 -20.004 -2.031 1.00 0.00 H new ATOM 0 HB2 SER A 6 -32.539 -19.708 -1.384 1.00 0.00 H new ATOM 0 HB3 SER A 6 -31.925 -18.565 -0.207 1.00 0.00 H new ATOM 0 HG SER A 6 -32.426 -17.555 -2.233 1.00 0.00 H new ATOM 59 N GLY A 7 -28.958 -17.958 -0.669 1.00 0.00 N ATOM 60 CA GLY A 7 -27.993 -17.162 0.066 1.00 0.00 C ATOM 61 C GLY A 7 -26.872 -16.651 -0.816 1.00 0.00 C ATOM 62 O GLY A 7 -25.701 -16.938 -0.569 1.00 0.00 O ATOM 0 H GLY A 7 -29.248 -17.562 -1.563 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -28.501 -16.316 0.529 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -27.572 -17.761 0.873 1.00 0.00 H new ATOM 66 N GLN A 8 -27.230 -15.892 -1.847 1.00 0.00 N ATOM 67 CA GLN A 8 -26.244 -15.342 -2.769 1.00 0.00 C ATOM 68 C GLN A 8 -26.324 -13.820 -2.807 1.00 0.00 C ATOM 69 O GLN A 8 -27.165 -13.234 -3.490 1.00 0.00 O ATOM 70 CB GLN A 8 -26.456 -15.911 -4.174 1.00 0.00 C ATOM 71 CG GLN A 8 -25.391 -15.482 -5.170 1.00 0.00 C ATOM 72 CD GLN A 8 -25.644 -16.024 -6.563 1.00 0.00 C ATOM 73 OE1 GLN A 8 -25.348 -17.183 -6.855 1.00 0.00 O ATOM 74 NE2 GLN A 8 -26.195 -15.185 -7.433 1.00 0.00 N ATOM 0 H GLN A 8 -28.195 -15.644 -2.064 1.00 0.00 H new ATOM 0 HA GLN A 8 -25.253 -15.627 -2.415 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -26.472 -16.999 -4.118 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -27.433 -15.596 -4.541 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -25.353 -14.393 -5.209 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -24.416 -15.823 -4.823 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -26.424 -14.233 -7.148 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -26.389 -15.493 -8.386 1.00 0.00 H new ATOM 83 N PRO A 9 -25.429 -13.161 -2.056 1.00 0.00 N ATOM 84 CA PRO A 9 -25.378 -11.698 -1.986 1.00 0.00 C ATOM 85 C PRO A 9 -24.891 -11.073 -3.289 1.00 0.00 C ATOM 86 O PRO A 9 -24.465 -11.776 -4.205 1.00 0.00 O ATOM 87 CB PRO A 9 -24.378 -11.431 -0.858 1.00 0.00 C ATOM 88 CG PRO A 9 -23.514 -12.644 -0.824 1.00 0.00 C ATOM 89 CD PRO A 9 -24.398 -13.794 -1.216 1.00 0.00 C ATOM 0 HA PRO A 9 -26.362 -11.263 -1.812 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -23.792 -10.533 -1.053 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -24.886 -11.280 0.094 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -22.675 -12.545 -1.513 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -23.094 -12.796 0.170 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -23.845 -14.557 -1.765 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -24.834 -14.281 -0.344 1.00 0.00 H new ATOM 97 N SER A 10 -24.954 -9.747 -3.364 1.00 0.00 N ATOM 98 CA SER A 10 -24.523 -9.027 -4.556 1.00 0.00 C ATOM 99 C SER A 10 -23.204 -9.587 -5.081 1.00 0.00 C ATOM 100 O SER A 10 -22.205 -9.667 -4.364 1.00 0.00 O ATOM 101 CB SER A 10 -24.371 -7.536 -4.251 1.00 0.00 C ATOM 102 OG SER A 10 -23.195 -7.285 -3.501 1.00 0.00 O ATOM 0 H SER A 10 -25.300 -9.150 -2.613 1.00 0.00 H new ATOM 0 HA SER A 10 -25.285 -9.157 -5.324 1.00 0.00 H new ATOM 0 HB2 SER A 10 -24.338 -6.973 -5.184 1.00 0.00 H new ATOM 0 HB3 SER A 10 -25.241 -7.185 -3.697 1.00 0.00 H new ATOM 0 HG SER A 10 -22.592 -8.054 -3.571 1.00 0.00 H new ATOM 108 N PRO A 11 -23.198 -9.983 -6.362 1.00 0.00 N ATOM 109 CA PRO A 11 -22.009 -10.542 -7.013 1.00 0.00 C ATOM 110 C PRO A 11 -20.921 -9.495 -7.229 1.00 0.00 C ATOM 111 O PRO A 11 -21.147 -8.446 -7.831 1.00 0.00 O ATOM 112 CB PRO A 11 -22.543 -11.044 -8.356 1.00 0.00 C ATOM 113 CG PRO A 11 -23.749 -10.210 -8.621 1.00 0.00 C ATOM 114 CD PRO A 11 -24.351 -9.916 -7.275 1.00 0.00 C ATOM 0 HA PRO A 11 -21.540 -11.319 -6.409 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -21.800 -10.928 -9.145 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -22.797 -12.103 -8.310 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -23.481 -9.289 -9.138 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -24.457 -10.739 -9.258 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -24.824 -8.934 -7.253 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -25.116 -10.645 -7.009 1.00 0.00 H new ATOM 122 N PRO A 12 -19.711 -9.786 -6.728 1.00 0.00 N ATOM 123 CA PRO A 12 -18.564 -8.882 -6.856 1.00 0.00 C ATOM 124 C PRO A 12 -18.056 -8.790 -8.290 1.00 0.00 C ATOM 125 O PRO A 12 -17.150 -9.523 -8.685 1.00 0.00 O ATOM 126 CB PRO A 12 -17.506 -9.523 -5.953 1.00 0.00 C ATOM 127 CG PRO A 12 -17.870 -10.967 -5.909 1.00 0.00 C ATOM 128 CD PRO A 12 -19.370 -11.019 -5.999 1.00 0.00 C ATOM 0 HA PRO A 12 -18.818 -7.859 -6.579 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -16.503 -9.380 -6.355 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -17.516 -9.082 -4.956 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -17.410 -11.511 -6.735 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -17.518 -11.430 -4.987 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -19.710 -11.907 -6.531 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -19.831 -11.043 -5.012 1.00 0.00 H new ATOM 136 N GLN A 13 -18.644 -7.884 -9.064 1.00 0.00 N ATOM 137 CA GLN A 13 -18.250 -7.697 -10.456 1.00 0.00 C ATOM 138 C GLN A 13 -16.825 -7.160 -10.550 1.00 0.00 C ATOM 139 O GLN A 13 -15.896 -7.894 -10.888 1.00 0.00 O ATOM 140 CB GLN A 13 -19.216 -6.741 -11.157 1.00 0.00 C ATOM 141 CG GLN A 13 -20.582 -7.348 -11.430 1.00 0.00 C ATOM 142 CD GLN A 13 -21.401 -6.528 -12.408 1.00 0.00 C ATOM 143 OE1 GLN A 13 -21.666 -5.348 -12.177 1.00 0.00 O ATOM 144 NE2 GLN A 13 -21.806 -7.150 -13.508 1.00 0.00 N ATOM 0 H GLN A 13 -19.395 -7.268 -8.751 1.00 0.00 H new ATOM 0 HA GLN A 13 -18.287 -8.667 -10.952 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -19.340 -5.849 -10.543 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -18.775 -6.420 -12.101 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -20.455 -8.356 -11.824 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -21.129 -7.439 -10.491 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -21.563 -8.129 -13.659 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -22.360 -6.649 -14.203 1.00 0.00 H new ATOM 153 N ARG A 14 -16.661 -5.875 -10.251 1.00 0.00 N ATOM 154 CA ARG A 14 -15.350 -5.240 -10.303 1.00 0.00 C ATOM 155 C ARG A 14 -15.113 -4.379 -9.066 1.00 0.00 C ATOM 156 O ARG A 14 -14.804 -3.190 -9.157 1.00 0.00 O ATOM 157 CB ARG A 14 -15.226 -4.384 -11.565 1.00 0.00 C ATOM 158 CG ARG A 14 -16.241 -3.255 -11.638 1.00 0.00 C ATOM 159 CD ARG A 14 -15.693 -2.063 -12.407 1.00 0.00 C ATOM 160 NE ARG A 14 -16.356 -0.817 -12.029 1.00 0.00 N ATOM 161 CZ ARG A 14 -15.834 0.386 -12.242 1.00 0.00 C ATOM 162 NH1 ARG A 14 -14.650 0.506 -12.826 1.00 0.00 N ATOM 163 NH2 ARG A 14 -16.498 1.473 -11.870 1.00 0.00 N ATOM 0 H ARG A 14 -17.420 -5.254 -9.970 1.00 0.00 H new ATOM 0 HA ARG A 14 -14.594 -6.025 -10.328 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -14.222 -3.962 -11.610 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -15.343 -5.023 -12.440 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -17.151 -3.613 -12.119 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -16.515 -2.944 -10.630 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -14.622 -1.974 -12.224 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -15.820 -2.232 -13.476 1.00 0.00 H new ATOM 0 HE ARG A 14 -17.269 -0.874 -11.577 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -14.136 -0.327 -13.114 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -14.253 1.431 -12.988 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -17.409 1.385 -11.420 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -16.097 2.397 -12.034 1.00 0.00 H new ATOM 177 N PRO A 15 -15.261 -4.991 -7.882 1.00 0.00 N ATOM 178 CA PRO A 15 -15.068 -4.299 -6.604 1.00 0.00 C ATOM 179 C PRO A 15 -13.606 -3.948 -6.350 1.00 0.00 C ATOM 180 O PRO A 15 -12.709 -4.734 -6.648 1.00 0.00 O ATOM 181 CB PRO A 15 -15.561 -5.317 -5.572 1.00 0.00 C ATOM 182 CG PRO A 15 -15.389 -6.640 -6.233 1.00 0.00 C ATOM 183 CD PRO A 15 -15.628 -6.405 -7.699 1.00 0.00 C ATOM 0 HA PRO A 15 -15.598 -3.347 -6.571 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -14.983 -5.257 -4.650 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -16.603 -5.139 -5.307 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -14.388 -7.036 -6.059 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -16.094 -7.370 -5.835 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -15.016 -7.062 -8.316 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -16.667 -6.589 -7.971 1.00 0.00 H new ATOM 191 N ASN A 16 -13.375 -2.762 -5.797 1.00 0.00 N ATOM 192 CA ASN A 16 -12.021 -2.306 -5.503 1.00 0.00 C ATOM 193 C ASN A 16 -11.548 -2.842 -4.155 1.00 0.00 C ATOM 194 O ASN A 16 -11.763 -2.216 -3.117 1.00 0.00 O ATOM 195 CB ASN A 16 -11.963 -0.777 -5.507 1.00 0.00 C ATOM 196 CG ASN A 16 -11.746 -0.210 -6.896 1.00 0.00 C ATOM 197 OD1 ASN A 16 -11.075 -0.819 -7.730 1.00 0.00 O ATOM 198 ND2 ASN A 16 -12.313 0.963 -7.152 1.00 0.00 N ATOM 0 H ASN A 16 -14.108 -2.099 -5.543 1.00 0.00 H new ATOM 0 HA ASN A 16 -11.358 -2.689 -6.279 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -12.891 -0.380 -5.097 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -11.157 -0.445 -4.852 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -12.201 1.394 -8.069 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -12.861 1.433 -6.431 1.00 0.00 H new ATOM 205 N ARG A 17 -10.901 -4.003 -4.180 1.00 0.00 N ATOM 206 CA ARG A 17 -10.398 -4.623 -2.960 1.00 0.00 C ATOM 207 C ARG A 17 -8.915 -4.317 -2.767 1.00 0.00 C ATOM 208 O ARG A 17 -8.153 -4.252 -3.732 1.00 0.00 O ATOM 209 CB ARG A 17 -10.616 -6.136 -3.004 1.00 0.00 C ATOM 210 CG ARG A 17 -12.081 -6.541 -2.990 1.00 0.00 C ATOM 211 CD ARG A 17 -12.241 -8.051 -2.920 1.00 0.00 C ATOM 212 NE ARG A 17 -12.302 -8.657 -4.247 1.00 0.00 N ATOM 213 CZ ARG A 17 -12.778 -9.876 -4.478 1.00 0.00 C ATOM 214 NH1 ARG A 17 -13.233 -10.614 -3.475 1.00 0.00 N ATOM 215 NH2 ARG A 17 -12.801 -10.357 -5.714 1.00 0.00 N ATOM 0 H ARG A 17 -10.713 -4.533 -5.031 1.00 0.00 H new ATOM 0 HA ARG A 17 -10.950 -4.208 -2.117 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -10.146 -6.536 -3.902 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -10.114 -6.592 -2.151 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -12.578 -6.081 -2.136 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -12.573 -6.163 -3.886 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -11.406 -8.479 -2.364 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -13.149 -8.294 -2.368 1.00 0.00 H new ATOM 0 HE ARG A 17 -11.960 -8.115 -5.041 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -13.218 -10.246 -2.524 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -13.598 -11.549 -3.655 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -12.453 -9.791 -6.488 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -13.167 -11.293 -5.890 1.00 0.00 H new ATOM 229 N CYS A 18 -8.513 -4.130 -1.514 1.00 0.00 N ATOM 230 CA CYS A 18 -7.123 -3.831 -1.193 1.00 0.00 C ATOM 231 C CYS A 18 -6.184 -4.833 -1.857 1.00 0.00 C ATOM 232 O CYS A 18 -6.344 -6.045 -1.708 1.00 0.00 O ATOM 233 CB CYS A 18 -6.913 -3.844 0.322 1.00 0.00 C ATOM 234 SG CYS A 18 -5.303 -3.181 0.856 1.00 0.00 S ATOM 0 H CYS A 18 -9.131 -4.180 -0.704 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.894 -2.836 -1.576 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -7.707 -3.264 0.793 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -7.010 -4.868 0.683 1.00 0.00 H new ATOM 239 N THR A 19 -5.201 -4.319 -2.591 1.00 0.00 N ATOM 240 CA THR A 19 -4.236 -5.168 -3.279 1.00 0.00 C ATOM 241 C THR A 19 -3.220 -5.748 -2.301 1.00 0.00 C ATOM 242 O THR A 19 -2.236 -6.366 -2.708 1.00 0.00 O ATOM 243 CB THR A 19 -3.488 -4.391 -4.378 1.00 0.00 C ATOM 244 OG1 THR A 19 -4.424 -3.689 -5.205 1.00 0.00 O ATOM 245 CG2 THR A 19 -2.654 -5.332 -5.234 1.00 0.00 C ATOM 0 H THR A 19 -5.053 -3.319 -2.724 1.00 0.00 H new ATOM 0 HA THR A 19 -4.799 -5.980 -3.738 1.00 0.00 H new ATOM 0 HB THR A 19 -2.821 -3.676 -3.897 1.00 0.00 H new ATOM 0 HG1 THR A 19 -4.808 -2.941 -4.702 1.00 0.00 H new ATOM 0 HG21 THR A 19 -2.135 -4.760 -6.003 1.00 0.00 H new ATOM 0 HG22 THR A 19 -1.924 -5.843 -4.607 1.00 0.00 H new ATOM 0 HG23 THR A 19 -3.305 -6.068 -5.706 1.00 0.00 H new ATOM 253 N VAL A 20 -3.465 -5.546 -1.011 1.00 0.00 N ATOM 254 CA VAL A 20 -2.572 -6.051 0.025 1.00 0.00 C ATOM 255 C VAL A 20 -3.291 -7.039 0.937 1.00 0.00 C ATOM 256 O VAL A 20 -2.741 -8.078 1.303 1.00 0.00 O ATOM 257 CB VAL A 20 -1.997 -4.905 0.879 1.00 0.00 C ATOM 258 CG1 VAL A 20 -1.218 -5.459 2.061 1.00 0.00 C ATOM 259 CG2 VAL A 20 -1.121 -3.997 0.030 1.00 0.00 C ATOM 0 H VAL A 20 -4.275 -5.036 -0.658 1.00 0.00 H new ATOM 0 HA VAL A 20 -1.754 -6.560 -0.484 1.00 0.00 H new ATOM 0 HB VAL A 20 -2.826 -4.313 1.267 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -0.819 -4.635 2.653 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -1.879 -6.064 2.681 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -0.396 -6.076 1.698 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -0.723 -3.193 0.649 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -0.297 -4.574 -0.389 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -1.714 -3.572 -0.779 1.00 0.00 H new ATOM 269 N CYS A 21 -4.525 -6.708 1.302 1.00 0.00 N ATOM 270 CA CYS A 21 -5.322 -7.564 2.172 1.00 0.00 C ATOM 271 C CYS A 21 -6.707 -7.805 1.578 1.00 0.00 C ATOM 272 O CYS A 21 -7.498 -8.580 2.117 1.00 0.00 O ATOM 273 CB CYS A 21 -5.453 -6.936 3.561 1.00 0.00 C ATOM 274 SG CYS A 21 -6.425 -5.396 3.592 1.00 0.00 S ATOM 0 H CYS A 21 -4.995 -5.852 1.008 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.812 -8.523 2.261 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -5.916 -7.659 4.233 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.456 -6.732 3.951 1.00 0.00 H new ATOM 279 N ARG A 22 -6.992 -7.136 0.466 1.00 0.00 N ATOM 280 CA ARG A 22 -8.281 -7.277 -0.201 1.00 0.00 C ATOM 281 C ARG A 22 -9.428 -7.097 0.790 1.00 0.00 C ATOM 282 O ARG A 22 -10.299 -7.959 0.911 1.00 0.00 O ATOM 283 CB ARG A 22 -8.384 -8.646 -0.874 1.00 0.00 C ATOM 284 CG ARG A 22 -7.321 -8.886 -1.933 1.00 0.00 C ATOM 285 CD ARG A 22 -6.022 -9.381 -1.316 1.00 0.00 C ATOM 286 NE ARG A 22 -5.985 -10.837 -1.212 1.00 0.00 N ATOM 287 CZ ARG A 22 -5.488 -11.629 -2.155 1.00 0.00 C ATOM 288 NH1 ARG A 22 -4.987 -11.108 -3.266 1.00 0.00 N ATOM 289 NH2 ARG A 22 -5.490 -12.945 -1.986 1.00 0.00 N ATOM 0 H ARG A 22 -6.348 -6.491 0.008 1.00 0.00 H new ATOM 0 HA ARG A 22 -8.355 -6.500 -0.962 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -8.308 -9.422 -0.113 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -9.369 -8.743 -1.331 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -7.684 -9.617 -2.655 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -7.136 -7.962 -2.481 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -5.181 -9.039 -1.919 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -5.902 -8.944 -0.325 1.00 0.00 H new ATOM 0 HE ARG A 22 -6.362 -11.270 -0.369 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -4.983 -10.097 -3.398 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -4.606 -11.718 -3.989 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -5.873 -13.349 -1.131 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -5.108 -13.553 -2.711 1.00 0.00 H new ATOM 303 N LYS A 23 -9.421 -5.973 1.498 1.00 0.00 N ATOM 304 CA LYS A 23 -10.460 -5.678 2.477 1.00 0.00 C ATOM 305 C LYS A 23 -11.566 -4.829 1.859 1.00 0.00 C ATOM 306 O LYS A 23 -12.106 -3.931 2.506 1.00 0.00 O ATOM 307 CB LYS A 23 -9.860 -4.954 3.685 1.00 0.00 C ATOM 308 CG LYS A 23 -9.450 -3.521 3.393 1.00 0.00 C ATOM 309 CD LYS A 23 -9.629 -2.631 4.611 1.00 0.00 C ATOM 310 CE LYS A 23 -8.636 -2.981 5.708 1.00 0.00 C ATOM 311 NZ LYS A 23 -8.532 -1.901 6.728 1.00 0.00 N ATOM 0 H LYS A 23 -8.706 -5.250 1.412 1.00 0.00 H new ATOM 0 HA LYS A 23 -10.893 -6.623 2.806 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -10.587 -4.957 4.497 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -8.989 -5.508 4.034 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -8.408 -3.498 3.074 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -10.045 -3.132 2.567 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -9.501 -1.588 4.322 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -10.645 -2.734 4.992 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -8.941 -3.909 6.192 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -7.655 -3.159 5.267 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -7.560 -1.864 7.097 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -8.772 -0.988 6.292 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -9.191 -2.096 7.508 1.00 0.00 H new ATOM 325 N ARG A 24 -11.898 -5.120 0.606 1.00 0.00 N ATOM 326 CA ARG A 24 -12.940 -4.382 -0.098 1.00 0.00 C ATOM 327 C ARG A 24 -13.028 -2.946 0.409 1.00 0.00 C ATOM 328 O ARG A 24 -14.100 -2.474 0.787 1.00 0.00 O ATOM 329 CB ARG A 24 -14.292 -5.078 0.073 1.00 0.00 C ATOM 330 CG ARG A 24 -14.538 -5.592 1.482 1.00 0.00 C ATOM 331 CD ARG A 24 -14.037 -7.017 1.651 1.00 0.00 C ATOM 332 NE ARG A 24 -13.839 -7.365 3.056 1.00 0.00 N ATOM 333 CZ ARG A 24 -14.827 -7.708 3.874 1.00 0.00 C ATOM 334 NH1 ARG A 24 -16.076 -7.750 3.430 1.00 0.00 N ATOM 335 NH2 ARG A 24 -14.568 -8.011 5.140 1.00 0.00 N ATOM 0 H ARG A 24 -11.461 -5.861 0.058 1.00 0.00 H new ATOM 0 HA ARG A 24 -12.681 -4.360 -1.157 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -15.086 -4.381 -0.194 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -14.352 -5.913 -0.625 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -14.038 -4.942 2.200 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -15.604 -5.551 1.704 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -14.752 -7.708 1.204 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -13.097 -7.137 1.112 1.00 0.00 H new ATOM 0 HE ARG A 24 -12.890 -7.343 3.429 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -16.280 -7.518 2.458 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -16.833 -8.014 4.061 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -13.609 -7.981 5.486 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -15.328 -8.274 5.767 1.00 0.00 H new ATOM 349 N VAL A 25 -11.892 -2.256 0.416 1.00 0.00 N ATOM 350 CA VAL A 25 -11.839 -0.873 0.876 1.00 0.00 C ATOM 351 C VAL A 25 -13.071 -0.097 0.424 1.00 0.00 C ATOM 352 O VAL A 25 -13.466 0.883 1.054 1.00 0.00 O ATOM 353 CB VAL A 25 -10.576 -0.158 0.361 1.00 0.00 C ATOM 354 CG1 VAL A 25 -9.325 -0.797 0.943 1.00 0.00 C ATOM 355 CG2 VAL A 25 -10.537 -0.176 -1.160 1.00 0.00 C ATOM 0 H VAL A 25 -10.995 -2.632 0.108 1.00 0.00 H new ATOM 0 HA VAL A 25 -11.811 -0.902 1.965 1.00 0.00 H new ATOM 0 HB VAL A 25 -10.609 0.881 0.688 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -8.443 -0.278 0.567 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -9.352 -0.726 2.030 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -9.282 -1.846 0.649 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -9.638 0.333 -1.507 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -10.528 -1.208 -1.512 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -11.417 0.333 -1.553 1.00 0.00 H new ATOM 365 N GLY A 26 -13.674 -0.542 -0.675 1.00 0.00 N ATOM 366 CA GLY A 26 -14.855 0.123 -1.193 1.00 0.00 C ATOM 367 C GLY A 26 -14.603 0.795 -2.528 1.00 0.00 C ATOM 368 O GLY A 26 -13.656 0.450 -3.236 1.00 0.00 O ATOM 0 H GLY A 26 -13.366 -1.351 -1.215 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -15.659 -0.604 -1.302 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -15.194 0.868 -0.473 1.00 0.00 H new ATOM 372 N LEU A 27 -15.453 1.755 -2.875 1.00 0.00 N ATOM 373 CA LEU A 27 -15.319 2.477 -4.136 1.00 0.00 C ATOM 374 C LEU A 27 -14.229 3.540 -4.042 1.00 0.00 C ATOM 375 O LEU A 27 -13.369 3.643 -4.918 1.00 0.00 O ATOM 376 CB LEU A 27 -16.650 3.128 -4.518 1.00 0.00 C ATOM 377 CG LEU A 27 -17.676 2.213 -5.187 1.00 0.00 C ATOM 378 CD1 LEU A 27 -17.146 1.700 -6.517 1.00 0.00 C ATOM 379 CD2 LEU A 27 -18.035 1.053 -4.270 1.00 0.00 C ATOM 0 H LEU A 27 -16.242 2.052 -2.301 1.00 0.00 H new ATOM 0 HA LEU A 27 -15.037 1.761 -4.908 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -17.099 3.547 -3.617 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -16.444 3.962 -5.189 1.00 0.00 H new ATOM 0 HG LEU A 27 -18.580 2.791 -5.378 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -17.890 1.050 -6.979 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -16.941 2.543 -7.177 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -16.227 1.138 -6.350 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -18.766 0.412 -4.763 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -17.138 0.475 -4.047 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -18.458 1.440 -3.343 1.00 0.00 H new ATOM 391 N THR A 28 -14.268 4.328 -2.972 1.00 0.00 N ATOM 392 CA THR A 28 -13.284 5.382 -2.763 1.00 0.00 C ATOM 393 C THR A 28 -11.938 4.802 -2.343 1.00 0.00 C ATOM 394 O THR A 28 -10.975 4.824 -3.108 1.00 0.00 O ATOM 395 CB THR A 28 -13.754 6.385 -1.693 1.00 0.00 C ATOM 396 OG1 THR A 28 -14.190 5.685 -0.523 1.00 0.00 O ATOM 397 CG2 THR A 28 -14.887 7.251 -2.224 1.00 0.00 C ATOM 0 H THR A 28 -14.971 4.256 -2.237 1.00 0.00 H new ATOM 0 HA THR A 28 -13.172 5.903 -3.714 1.00 0.00 H new ATOM 0 HB THR A 28 -12.914 7.030 -1.437 1.00 0.00 H new ATOM 0 HG1 THR A 28 -14.486 6.330 0.153 1.00 0.00 H new ATOM 0 HG21 THR A 28 -15.202 7.952 -1.451 1.00 0.00 H new ATOM 0 HG22 THR A 28 -14.543 7.805 -3.097 1.00 0.00 H new ATOM 0 HG23 THR A 28 -15.728 6.617 -2.505 1.00 0.00 H new ATOM 405 N GLY A 29 -11.879 4.282 -1.120 1.00 0.00 N ATOM 406 CA GLY A 29 -10.646 3.702 -0.620 1.00 0.00 C ATOM 407 C GLY A 29 -9.459 4.630 -0.786 1.00 0.00 C ATOM 408 O GLY A 29 -9.625 5.842 -0.930 1.00 0.00 O ATOM 0 H GLY A 29 -12.662 4.252 -0.467 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -10.766 3.456 0.435 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -10.449 2.767 -1.145 1.00 0.00 H new ATOM 412 N PHE A 30 -8.258 4.062 -0.766 1.00 0.00 N ATOM 413 CA PHE A 30 -7.038 4.848 -0.913 1.00 0.00 C ATOM 414 C PHE A 30 -6.239 4.389 -2.130 1.00 0.00 C ATOM 415 O PHE A 30 -5.404 3.490 -2.033 1.00 0.00 O ATOM 416 CB PHE A 30 -6.179 4.736 0.348 1.00 0.00 C ATOM 417 CG PHE A 30 -6.885 5.180 1.596 1.00 0.00 C ATOM 418 CD1 PHE A 30 -7.046 6.528 1.875 1.00 0.00 C ATOM 419 CD2 PHE A 30 -7.389 4.250 2.491 1.00 0.00 C ATOM 420 CE1 PHE A 30 -7.696 6.941 3.023 1.00 0.00 C ATOM 421 CE2 PHE A 30 -8.040 4.657 3.641 1.00 0.00 C ATOM 422 CZ PHE A 30 -8.193 6.004 3.907 1.00 0.00 C ATOM 0 H PHE A 30 -8.103 3.061 -0.649 1.00 0.00 H new ATOM 0 HA PHE A 30 -7.322 5.890 -1.059 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -5.860 3.701 0.470 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -5.277 5.334 0.218 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -6.659 7.265 1.187 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -7.272 3.196 2.288 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -7.815 7.995 3.228 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -8.429 3.922 4.331 1.00 0.00 H new ATOM 0 HZ PHE A 30 -8.701 6.324 4.805 1.00 0.00 H new ATOM 432 N MET A 31 -6.503 5.012 -3.273 1.00 0.00 N ATOM 433 CA MET A 31 -5.809 4.668 -4.509 1.00 0.00 C ATOM 434 C MET A 31 -4.428 5.315 -4.554 1.00 0.00 C ATOM 435 O MET A 31 -4.303 6.522 -4.760 1.00 0.00 O ATOM 436 CB MET A 31 -6.631 5.109 -5.721 1.00 0.00 C ATOM 437 CG MET A 31 -6.049 4.653 -7.049 1.00 0.00 C ATOM 438 SD MET A 31 -7.223 4.799 -8.409 1.00 0.00 S ATOM 439 CE MET A 31 -7.208 3.126 -9.050 1.00 0.00 C ATOM 0 H MET A 31 -7.192 5.758 -3.370 1.00 0.00 H new ATOM 0 HA MET A 31 -5.686 3.585 -4.538 1.00 0.00 H new ATOM 0 HB2 MET A 31 -7.644 4.718 -5.624 1.00 0.00 H new ATOM 0 HB3 MET A 31 -6.708 6.196 -5.722 1.00 0.00 H new ATOM 0 HG2 MET A 31 -5.162 5.245 -7.275 1.00 0.00 H new ATOM 0 HG3 MET A 31 -5.726 3.615 -6.963 1.00 0.00 H new ATOM 0 HE1 MET A 31 -7.888 3.056 -9.899 1.00 0.00 H new ATOM 0 HE2 MET A 31 -6.199 2.868 -9.371 1.00 0.00 H new ATOM 0 HE3 MET A 31 -7.528 2.435 -8.270 1.00 0.00 H new ATOM 449 N CYS A 32 -3.393 4.504 -4.360 1.00 0.00 N ATOM 450 CA CYS A 32 -2.021 4.997 -4.378 1.00 0.00 C ATOM 451 C CYS A 32 -1.716 5.707 -5.693 1.00 0.00 C ATOM 452 O CYS A 32 -2.549 5.744 -6.599 1.00 0.00 O ATOM 453 CB CYS A 32 -1.040 3.842 -4.169 1.00 0.00 C ATOM 454 SG CYS A 32 0.552 4.341 -3.437 1.00 0.00 S ATOM 0 H CYS A 32 -3.479 3.502 -4.188 1.00 0.00 H new ATOM 0 HA CYS A 32 -1.907 5.713 -3.564 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.506 3.096 -3.525 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.851 3.361 -5.129 1.00 0.00 H new ATOM 459 N ARG A 33 -0.515 6.270 -5.790 1.00 0.00 N ATOM 460 CA ARG A 33 -0.100 6.980 -6.994 1.00 0.00 C ATOM 461 C ARG A 33 0.342 6.001 -8.078 1.00 0.00 C ATOM 462 O ARG A 33 0.097 6.219 -9.264 1.00 0.00 O ATOM 463 CB ARG A 33 1.039 7.949 -6.672 1.00 0.00 C ATOM 464 CG ARG A 33 2.211 7.296 -5.958 1.00 0.00 C ATOM 465 CD ARG A 33 3.521 7.999 -6.278 1.00 0.00 C ATOM 466 NE ARG A 33 4.031 7.633 -7.597 1.00 0.00 N ATOM 467 CZ ARG A 33 5.318 7.665 -7.922 1.00 0.00 C ATOM 468 NH1 ARG A 33 6.222 8.044 -7.028 1.00 0.00 N ATOM 469 NH2 ARG A 33 5.705 7.316 -9.142 1.00 0.00 N ATOM 0 H ARG A 33 0.187 6.248 -5.050 1.00 0.00 H new ATOM 0 HA ARG A 33 -0.955 7.545 -7.366 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.394 8.399 -7.599 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.652 8.758 -6.052 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.040 7.316 -4.882 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.278 6.248 -6.250 1.00 0.00 H new ATOM 0 HD2 ARG A 33 3.374 9.078 -6.233 1.00 0.00 H new ATOM 0 HD3 ARG A 33 4.262 7.747 -5.520 1.00 0.00 H new ATOM 0 HE ARG A 33 3.362 7.337 -8.307 1.00 0.00 H new ATOM 0 HH11 ARG A 33 5.929 8.312 -6.088 1.00 0.00 H new ATOM 0 HH12 ARG A 33 7.210 8.068 -7.280 1.00 0.00 H new ATOM 0 HH21 ARG A 33 5.013 7.023 -9.832 1.00 0.00 H new ATOM 0 HH22 ARG A 33 6.694 7.341 -9.390 1.00 0.00 H new ATOM 483 N CYS A 34 0.995 4.921 -7.661 1.00 0.00 N ATOM 484 CA CYS A 34 1.473 3.908 -8.595 1.00 0.00 C ATOM 485 C CYS A 34 0.340 3.421 -9.495 1.00 0.00 C ATOM 486 O CYS A 34 0.567 3.027 -10.638 1.00 0.00 O ATOM 487 CB CYS A 34 2.078 2.727 -7.834 1.00 0.00 C ATOM 488 SG CYS A 34 1.113 2.208 -6.378 1.00 0.00 S ATOM 0 H CYS A 34 1.205 4.725 -6.682 1.00 0.00 H new ATOM 0 HA CYS A 34 2.242 4.360 -9.221 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.173 1.881 -8.514 1.00 0.00 H new ATOM 0 HB3 CYS A 34 3.085 2.993 -7.513 1.00 0.00 H new ATOM 493 N GLY A 35 -0.881 3.451 -8.969 1.00 0.00 N ATOM 494 CA GLY A 35 -2.030 3.010 -9.737 1.00 0.00 C ATOM 495 C GLY A 35 -2.703 1.795 -9.129 1.00 0.00 C ATOM 496 O GLY A 35 -3.217 0.936 -9.846 1.00 0.00 O ATOM 0 H GLY A 35 -1.094 3.773 -8.025 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -2.751 3.824 -9.806 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -1.715 2.776 -10.754 1.00 0.00 H new ATOM 500 N THR A 36 -2.700 1.722 -7.802 1.00 0.00 N ATOM 501 CA THR A 36 -3.312 0.603 -7.097 1.00 0.00 C ATOM 502 C THR A 36 -4.198 1.090 -5.956 1.00 0.00 C ATOM 503 O THR A 36 -4.120 2.249 -5.546 1.00 0.00 O ATOM 504 CB THR A 36 -2.247 -0.356 -6.531 1.00 0.00 C ATOM 505 OG1 THR A 36 -1.215 0.391 -5.876 1.00 0.00 O ATOM 506 CG2 THR A 36 -1.641 -1.205 -7.639 1.00 0.00 C ATOM 0 H THR A 36 -2.280 2.425 -7.194 1.00 0.00 H new ATOM 0 HA THR A 36 -3.922 0.068 -7.825 1.00 0.00 H new ATOM 0 HB THR A 36 -2.729 -1.017 -5.811 1.00 0.00 H new ATOM 0 HG1 THR A 36 -1.185 0.145 -4.928 1.00 0.00 H new ATOM 0 HG21 THR A 36 -0.892 -1.874 -7.216 1.00 0.00 H new ATOM 0 HG22 THR A 36 -2.425 -1.793 -8.117 1.00 0.00 H new ATOM 0 HG23 THR A 36 -1.172 -0.557 -8.379 1.00 0.00 H new ATOM 514 N THR A 37 -5.041 0.198 -5.444 1.00 0.00 N ATOM 515 CA THR A 37 -5.942 0.537 -4.350 1.00 0.00 C ATOM 516 C THR A 37 -5.566 -0.212 -3.077 1.00 0.00 C ATOM 517 O THR A 37 -5.326 -1.419 -3.102 1.00 0.00 O ATOM 518 CB THR A 37 -7.405 0.217 -4.708 1.00 0.00 C ATOM 519 OG1 THR A 37 -7.720 0.744 -6.001 1.00 0.00 O ATOM 520 CG2 THR A 37 -8.355 0.798 -3.672 1.00 0.00 C ATOM 0 H THR A 37 -5.118 -0.765 -5.770 1.00 0.00 H new ATOM 0 HA THR A 37 -5.844 1.609 -4.180 1.00 0.00 H new ATOM 0 HB THR A 37 -7.524 -0.866 -4.720 1.00 0.00 H new ATOM 0 HG1 THR A 37 -8.652 0.535 -6.222 1.00 0.00 H new ATOM 0 HG21 THR A 37 -9.383 0.559 -3.946 1.00 0.00 H new ATOM 0 HG22 THR A 37 -8.132 0.372 -2.694 1.00 0.00 H new ATOM 0 HG23 THR A 37 -8.232 1.880 -3.632 1.00 0.00 H new ATOM 528 N PHE A 38 -5.518 0.512 -1.963 1.00 0.00 N ATOM 529 CA PHE A 38 -5.171 -0.084 -0.678 1.00 0.00 C ATOM 530 C PHE A 38 -6.092 0.428 0.425 1.00 0.00 C ATOM 531 O PHE A 38 -6.934 1.296 0.194 1.00 0.00 O ATOM 532 CB PHE A 38 -3.714 0.223 -0.326 1.00 0.00 C ATOM 533 CG PHE A 38 -2.744 -0.149 -1.411 1.00 0.00 C ATOM 534 CD1 PHE A 38 -2.439 -1.477 -1.660 1.00 0.00 C ATOM 535 CD2 PHE A 38 -2.137 0.830 -2.181 1.00 0.00 C ATOM 536 CE1 PHE A 38 -1.546 -1.822 -2.657 1.00 0.00 C ATOM 537 CE2 PHE A 38 -1.243 0.491 -3.180 1.00 0.00 C ATOM 538 CZ PHE A 38 -0.949 -0.837 -3.419 1.00 0.00 C ATOM 0 H PHE A 38 -5.715 1.512 -1.925 1.00 0.00 H new ATOM 0 HA PHE A 38 -5.297 -1.164 -0.760 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -3.617 1.287 -0.112 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -3.449 -0.311 0.586 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -2.904 -2.252 -1.068 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -2.365 1.870 -1.999 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -1.315 -2.861 -2.840 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -0.775 1.264 -3.772 1.00 0.00 H new ATOM 0 HZ PHE A 38 -0.253 -1.105 -4.201 1.00 0.00 H new ATOM 548 N CYS A 39 -5.926 -0.116 1.626 1.00 0.00 N ATOM 549 CA CYS A 39 -6.742 0.283 2.767 1.00 0.00 C ATOM 550 C CYS A 39 -6.015 1.321 3.618 1.00 0.00 C ATOM 551 O CYS A 39 -4.813 1.534 3.465 1.00 0.00 O ATOM 552 CB CYS A 39 -7.094 -0.937 3.620 1.00 0.00 C ATOM 553 SG CYS A 39 -5.651 -1.776 4.349 1.00 0.00 S ATOM 0 H CYS A 39 -5.233 -0.835 1.835 1.00 0.00 H new ATOM 0 HA CYS A 39 -7.661 0.729 2.387 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -7.763 -0.625 4.422 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -7.643 -1.650 3.006 1.00 0.00 H new ATOM 558 N GLY A 40 -6.755 1.963 4.517 1.00 0.00 N ATOM 559 CA GLY A 40 -6.165 2.970 5.379 1.00 0.00 C ATOM 560 C GLY A 40 -4.921 2.471 6.088 1.00 0.00 C ATOM 561 O GLY A 40 -4.068 3.262 6.491 1.00 0.00 O ATOM 0 H GLY A 40 -7.752 1.804 4.663 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -5.913 3.849 4.786 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -6.900 3.285 6.120 1.00 0.00 H new ATOM 565 N SER A 41 -4.818 1.155 6.241 1.00 0.00 N ATOM 566 CA SER A 41 -3.672 0.551 6.911 1.00 0.00 C ATOM 567 C SER A 41 -2.554 0.255 5.915 1.00 0.00 C ATOM 568 O SER A 41 -1.379 0.210 6.279 1.00 0.00 O ATOM 569 CB SER A 41 -4.090 -0.738 7.622 1.00 0.00 C ATOM 570 OG SER A 41 -4.979 -0.464 8.692 1.00 0.00 O ATOM 0 H SER A 41 -5.514 0.487 5.910 1.00 0.00 H new ATOM 0 HA SER A 41 -3.300 1.261 7.650 1.00 0.00 H new ATOM 0 HB2 SER A 41 -4.568 -1.411 6.910 1.00 0.00 H new ATOM 0 HB3 SER A 41 -3.206 -1.251 8.001 1.00 0.00 H new ATOM 0 HG SER A 41 -5.233 -1.303 9.129 1.00 0.00 H new ATOM 576 N HIS A 42 -2.930 0.055 4.656 1.00 0.00 N ATOM 577 CA HIS A 42 -1.961 -0.236 3.606 1.00 0.00 C ATOM 578 C HIS A 42 -1.993 0.839 2.523 1.00 0.00 C ATOM 579 O HIS A 42 -1.617 0.591 1.377 1.00 0.00 O ATOM 580 CB HIS A 42 -2.241 -1.607 2.988 1.00 0.00 C ATOM 581 CG HIS A 42 -2.139 -2.736 3.966 1.00 0.00 C ATOM 582 ND1 HIS A 42 -2.764 -3.951 3.781 1.00 0.00 N ATOM 583 CD2 HIS A 42 -1.478 -2.831 5.144 1.00 0.00 C ATOM 584 CE1 HIS A 42 -2.494 -4.744 4.802 1.00 0.00 C ATOM 585 NE2 HIS A 42 -1.714 -4.088 5.643 1.00 0.00 N ATOM 0 H HIS A 42 -3.899 0.089 4.338 1.00 0.00 H new ATOM 0 HA HIS A 42 -0.968 -0.245 4.056 1.00 0.00 H new ATOM 0 HB2 HIS A 42 -3.240 -1.603 2.553 1.00 0.00 H new ATOM 0 HB3 HIS A 42 -1.539 -1.779 2.172 1.00 0.00 H new ATOM 0 HD2 HIS A 42 -0.877 -2.061 5.605 1.00 0.00 H new ATOM 0 HE1 HIS A 42 -2.850 -5.756 4.928 1.00 0.00 H new ATOM 0 HE2 HIS A 42 -1.347 -4.456 6.521 1.00 0.00 H new ATOM 593 N ARG A 43 -2.445 2.032 2.895 1.00 0.00 N ATOM 594 CA ARG A 43 -2.528 3.144 1.955 1.00 0.00 C ATOM 595 C ARG A 43 -1.144 3.720 1.671 1.00 0.00 C ATOM 596 O ARG A 43 -0.903 4.284 0.603 1.00 0.00 O ATOM 597 CB ARG A 43 -3.445 4.237 2.506 1.00 0.00 C ATOM 598 CG ARG A 43 -2.844 5.006 3.671 1.00 0.00 C ATOM 599 CD ARG A 43 -3.836 6.000 4.254 1.00 0.00 C ATOM 600 NE ARG A 43 -3.734 7.311 3.619 1.00 0.00 N ATOM 601 CZ ARG A 43 -2.936 8.279 4.055 1.00 0.00 C ATOM 602 NH1 ARG A 43 -2.173 8.084 5.122 1.00 0.00 N ATOM 603 NH2 ARG A 43 -2.898 9.446 3.424 1.00 0.00 N ATOM 0 H ARG A 43 -2.759 2.254 3.840 1.00 0.00 H new ATOM 0 HA ARG A 43 -2.944 2.768 1.020 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -3.685 4.936 1.705 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -4.384 3.785 2.826 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -2.530 4.307 4.446 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -1.951 5.535 3.337 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -4.849 5.616 4.132 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -3.661 6.101 5.325 1.00 0.00 H new ATOM 0 HE ARG A 43 -4.307 7.493 2.795 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -2.198 7.189 5.610 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -1.561 8.829 5.455 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -3.482 9.601 2.602 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -2.284 10.188 3.761 1.00 0.00 H new ATOM 617 N TYR A 44 -0.240 3.576 2.634 1.00 0.00 N ATOM 618 CA TYR A 44 1.118 4.085 2.488 1.00 0.00 C ATOM 619 C TYR A 44 1.881 3.306 1.421 1.00 0.00 C ATOM 620 O TYR A 44 1.673 2.109 1.223 1.00 0.00 O ATOM 621 CB TYR A 44 1.861 4.004 3.823 1.00 0.00 C ATOM 622 CG TYR A 44 1.296 4.918 4.887 1.00 0.00 C ATOM 623 CD1 TYR A 44 1.646 6.261 4.935 1.00 0.00 C ATOM 624 CD2 TYR A 44 0.410 4.437 5.844 1.00 0.00 C ATOM 625 CE1 TYR A 44 1.132 7.099 5.906 1.00 0.00 C ATOM 626 CE2 TYR A 44 -0.110 5.268 6.817 1.00 0.00 C ATOM 627 CZ TYR A 44 0.255 6.598 6.845 1.00 0.00 C ATOM 628 OH TYR A 44 -0.260 7.430 7.812 1.00 0.00 O ATOM 0 H TYR A 44 -0.423 3.111 3.523 1.00 0.00 H new ATOM 0 HA TYR A 44 1.056 5.128 2.176 1.00 0.00 H new ATOM 0 HB2 TYR A 44 1.830 2.976 4.185 1.00 0.00 H new ATOM 0 HB3 TYR A 44 2.910 4.253 3.661 1.00 0.00 H new ATOM 0 HD1 TYR A 44 2.332 6.657 4.201 1.00 0.00 H new ATOM 0 HD2 TYR A 44 0.123 3.396 5.826 1.00 0.00 H new ATOM 0 HE1 TYR A 44 1.416 8.141 5.929 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -0.799 4.879 7.552 1.00 0.00 H new ATOM 0 HH TYR A 44 -0.862 6.921 8.394 1.00 0.00 H new ATOM 638 N PRO A 45 2.786 4.001 0.717 1.00 0.00 N ATOM 639 CA PRO A 45 3.600 3.395 -0.341 1.00 0.00 C ATOM 640 C PRO A 45 4.634 2.418 0.209 1.00 0.00 C ATOM 641 O PRO A 45 4.835 1.338 -0.344 1.00 0.00 O ATOM 642 CB PRO A 45 4.292 4.598 -0.988 1.00 0.00 C ATOM 643 CG PRO A 45 4.332 5.633 0.082 1.00 0.00 C ATOM 644 CD PRO A 45 3.086 5.431 0.900 1.00 0.00 C ATOM 0 HA PRO A 45 2.997 2.809 -1.034 1.00 0.00 H new ATOM 0 HB2 PRO A 45 5.295 4.342 -1.328 1.00 0.00 H new ATOM 0 HB3 PRO A 45 3.740 4.951 -1.859 1.00 0.00 H new ATOM 0 HG2 PRO A 45 5.225 5.524 0.697 1.00 0.00 H new ATOM 0 HG3 PRO A 45 4.360 6.635 -0.345 1.00 0.00 H new ATOM 0 HD2 PRO A 45 3.250 5.676 1.949 1.00 0.00 H new ATOM 0 HD3 PRO A 45 2.269 6.061 0.549 1.00 0.00 H new ATOM 652 N GLU A 46 5.285 2.806 1.301 1.00 0.00 N ATOM 653 CA GLU A 46 6.298 1.963 1.925 1.00 0.00 C ATOM 654 C GLU A 46 5.703 0.625 2.354 1.00 0.00 C ATOM 655 O GLU A 46 6.332 -0.423 2.206 1.00 0.00 O ATOM 656 CB GLU A 46 6.909 2.673 3.135 1.00 0.00 C ATOM 657 CG GLU A 46 5.902 2.990 4.228 1.00 0.00 C ATOM 658 CD GLU A 46 6.492 3.843 5.334 1.00 0.00 C ATOM 659 OE1 GLU A 46 7.162 3.280 6.225 1.00 0.00 O ATOM 660 OE2 GLU A 46 6.284 5.074 5.309 1.00 0.00 O ATOM 0 H GLU A 46 5.129 3.698 1.771 1.00 0.00 H new ATOM 0 HA GLU A 46 7.080 1.774 1.190 1.00 0.00 H new ATOM 0 HB2 GLU A 46 7.699 2.048 3.551 1.00 0.00 H new ATOM 0 HB3 GLU A 46 7.377 3.600 2.804 1.00 0.00 H new ATOM 0 HG2 GLU A 46 5.048 3.508 3.791 1.00 0.00 H new ATOM 0 HG3 GLU A 46 5.527 2.059 4.653 1.00 0.00 H new ATOM 667 N VAL A 47 4.486 0.669 2.888 1.00 0.00 N ATOM 668 CA VAL A 47 3.805 -0.539 3.339 1.00 0.00 C ATOM 669 C VAL A 47 3.703 -1.564 2.215 1.00 0.00 C ATOM 670 O VAL A 47 4.086 -2.723 2.380 1.00 0.00 O ATOM 671 CB VAL A 47 2.391 -0.224 3.861 1.00 0.00 C ATOM 672 CG1 VAL A 47 1.691 -1.498 4.310 1.00 0.00 C ATOM 673 CG2 VAL A 47 2.456 0.787 4.996 1.00 0.00 C ATOM 0 H VAL A 47 3.952 1.528 3.019 1.00 0.00 H new ATOM 0 HA VAL A 47 4.401 -0.954 4.152 1.00 0.00 H new ATOM 0 HB VAL A 47 1.811 0.213 3.048 1.00 0.00 H new ATOM 0 HG11 VAL A 47 0.693 -1.255 4.676 1.00 0.00 H new ATOM 0 HG12 VAL A 47 1.612 -2.186 3.468 1.00 0.00 H new ATOM 0 HG13 VAL A 47 2.266 -1.967 5.109 1.00 0.00 H new ATOM 0 HG21 VAL A 47 1.448 0.998 5.353 1.00 0.00 H new ATOM 0 HG22 VAL A 47 3.052 0.380 5.812 1.00 0.00 H new ATOM 0 HG23 VAL A 47 2.914 1.708 4.637 1.00 0.00 H new ATOM 683 N HIS A 48 3.184 -1.130 1.070 1.00 0.00 N ATOM 684 CA HIS A 48 3.033 -2.010 -0.083 1.00 0.00 C ATOM 685 C HIS A 48 4.192 -1.831 -1.059 1.00 0.00 C ATOM 686 O HIS A 48 4.009 -1.898 -2.274 1.00 0.00 O ATOM 687 CB HIS A 48 1.707 -1.733 -0.792 1.00 0.00 C ATOM 688 CG HIS A 48 1.601 -0.344 -1.342 1.00 0.00 C ATOM 689 ND1 HIS A 48 0.847 0.646 -0.747 1.00 0.00 N ATOM 690 CD2 HIS A 48 2.160 0.219 -2.438 1.00 0.00 C ATOM 691 CE1 HIS A 48 0.946 1.757 -1.455 1.00 0.00 C ATOM 692 NE2 HIS A 48 1.738 1.525 -2.486 1.00 0.00 N ATOM 0 H HIS A 48 2.861 -0.175 0.917 1.00 0.00 H new ATOM 0 HA HIS A 48 3.038 -3.040 0.274 1.00 0.00 H new ATOM 0 HB2 HIS A 48 1.583 -2.448 -1.606 1.00 0.00 H new ATOM 0 HB3 HIS A 48 0.888 -1.902 -0.093 1.00 0.00 H new ATOM 0 HD1 HIS A 48 0.299 0.537 0.106 1.00 0.00 H new ATOM 0 HD2 HIS A 48 2.816 -0.268 -3.144 1.00 0.00 H new ATOM 0 HE1 HIS A 48 0.462 2.695 -1.229 1.00 0.00 H new ATOM 700 N GLY A 49 5.385 -1.604 -0.518 1.00 0.00 N ATOM 701 CA GLY A 49 6.556 -1.419 -1.355 1.00 0.00 C ATOM 702 C GLY A 49 6.232 -0.710 -2.655 1.00 0.00 C ATOM 703 O GLY A 49 6.216 -1.327 -3.721 1.00 0.00 O ATOM 0 H GLY A 49 5.561 -1.545 0.485 1.00 0.00 H new ATOM 0 HA2 GLY A 49 7.303 -0.844 -0.808 1.00 0.00 H new ATOM 0 HA3 GLY A 49 6.999 -2.390 -1.575 1.00 0.00 H new ATOM 707 N CYS A 50 5.972 0.590 -2.570 1.00 0.00 N ATOM 708 CA CYS A 50 5.645 1.384 -3.748 1.00 0.00 C ATOM 709 C CYS A 50 6.847 1.492 -4.682 1.00 0.00 C ATOM 710 O CYS A 50 7.886 2.041 -4.315 1.00 0.00 O ATOM 711 CB CYS A 50 5.180 2.782 -3.334 1.00 0.00 C ATOM 712 SG CYS A 50 4.266 3.677 -4.631 1.00 0.00 S ATOM 0 H CYS A 50 5.981 1.117 -1.696 1.00 0.00 H new ATOM 0 HA CYS A 50 4.837 0.882 -4.280 1.00 0.00 H new ATOM 0 HB2 CYS A 50 4.546 2.696 -2.452 1.00 0.00 H new ATOM 0 HB3 CYS A 50 6.050 3.372 -3.045 1.00 0.00 H new ATOM 717 N THR A 51 6.697 0.964 -5.893 1.00 0.00 N ATOM 718 CA THR A 51 7.769 1.000 -6.880 1.00 0.00 C ATOM 719 C THR A 51 7.894 2.384 -7.507 1.00 0.00 C ATOM 720 O THR A 51 7.377 2.632 -8.596 1.00 0.00 O ATOM 721 CB THR A 51 7.540 -0.037 -7.995 1.00 0.00 C ATOM 722 OG1 THR A 51 6.223 0.109 -8.538 1.00 0.00 O ATOM 723 CG2 THR A 51 7.721 -1.452 -7.465 1.00 0.00 C ATOM 0 H THR A 51 5.844 0.506 -6.214 1.00 0.00 H new ATOM 0 HA THR A 51 8.692 0.759 -6.353 1.00 0.00 H new ATOM 0 HB THR A 51 8.277 0.138 -8.779 1.00 0.00 H new ATOM 0 HG1 THR A 51 6.084 1.039 -8.813 1.00 0.00 H new ATOM 0 HG21 THR A 51 7.554 -2.167 -8.271 1.00 0.00 H new ATOM 0 HG22 THR A 51 8.734 -1.569 -7.080 1.00 0.00 H new ATOM 0 HG23 THR A 51 7.005 -1.635 -6.664 1.00 0.00 H new ATOM 731 N PHE A 52 8.584 3.283 -6.812 1.00 0.00 N ATOM 732 CA PHE A 52 8.776 4.643 -7.301 1.00 0.00 C ATOM 733 C PHE A 52 9.903 4.697 -8.329 1.00 0.00 C ATOM 734 O PHE A 52 10.856 3.921 -8.262 1.00 0.00 O ATOM 735 CB PHE A 52 9.087 5.587 -6.138 1.00 0.00 C ATOM 736 CG PHE A 52 9.740 4.904 -4.970 1.00 0.00 C ATOM 737 CD1 PHE A 52 10.971 4.284 -5.114 1.00 0.00 C ATOM 738 CD2 PHE A 52 9.124 4.883 -3.729 1.00 0.00 C ATOM 739 CE1 PHE A 52 11.574 3.654 -4.041 1.00 0.00 C ATOM 740 CE2 PHE A 52 9.723 4.256 -2.653 1.00 0.00 C ATOM 741 CZ PHE A 52 10.950 3.641 -2.809 1.00 0.00 C ATOM 0 H PHE A 52 9.019 3.094 -5.909 1.00 0.00 H new ATOM 0 HA PHE A 52 7.852 4.963 -7.783 1.00 0.00 H new ATOM 0 HB2 PHE A 52 9.739 6.385 -6.493 1.00 0.00 H new ATOM 0 HB3 PHE A 52 8.162 6.056 -5.804 1.00 0.00 H new ATOM 0 HD1 PHE A 52 11.465 4.293 -6.075 1.00 0.00 H new ATOM 0 HD2 PHE A 52 8.165 5.362 -3.601 1.00 0.00 H new ATOM 0 HE1 PHE A 52 12.532 3.172 -4.166 1.00 0.00 H new ATOM 0 HE2 PHE A 52 9.232 4.247 -1.691 1.00 0.00 H new ATOM 0 HZ PHE A 52 11.420 3.151 -1.969 1.00 0.00 H new ATOM 751 N ASP A 53 9.785 5.618 -9.279 1.00 0.00 N ATOM 752 CA ASP A 53 10.792 5.775 -10.322 1.00 0.00 C ATOM 753 C ASP A 53 12.150 6.122 -9.718 1.00 0.00 C ATOM 754 O ASP A 53 12.421 7.280 -9.399 1.00 0.00 O ATOM 755 CB ASP A 53 10.368 6.860 -11.312 1.00 0.00 C ATOM 756 CG ASP A 53 11.260 6.908 -12.537 1.00 0.00 C ATOM 757 OD1 ASP A 53 12.399 7.406 -12.421 1.00 0.00 O ATOM 758 OD2 ASP A 53 10.819 6.447 -13.611 1.00 0.00 O ATOM 0 H ASP A 53 9.002 6.268 -9.348 1.00 0.00 H new ATOM 0 HA ASP A 53 10.881 4.827 -10.852 1.00 0.00 H new ATOM 0 HB2 ASP A 53 9.339 6.682 -11.623 1.00 0.00 H new ATOM 0 HB3 ASP A 53 10.387 7.829 -10.814 1.00 0.00 H new ATOM 763 N PHE A 54 12.998 5.112 -9.562 1.00 0.00 N ATOM 764 CA PHE A 54 14.327 5.310 -8.994 1.00 0.00 C ATOM 765 C PHE A 54 15.177 6.198 -9.897 1.00 0.00 C ATOM 766 O PHE A 54 15.187 6.035 -11.117 1.00 0.00 O ATOM 767 CB PHE A 54 15.021 3.963 -8.784 1.00 0.00 C ATOM 768 CG PHE A 54 14.104 2.889 -8.271 1.00 0.00 C ATOM 769 CD1 PHE A 54 13.330 2.145 -9.146 1.00 0.00 C ATOM 770 CD2 PHE A 54 14.017 2.625 -6.914 1.00 0.00 C ATOM 771 CE1 PHE A 54 12.485 1.156 -8.677 1.00 0.00 C ATOM 772 CE2 PHE A 54 13.174 1.637 -6.439 1.00 0.00 C ATOM 773 CZ PHE A 54 12.407 0.903 -7.322 1.00 0.00 C ATOM 0 H PHE A 54 12.789 4.148 -9.821 1.00 0.00 H new ATOM 0 HA PHE A 54 14.213 5.806 -8.030 1.00 0.00 H new ATOM 0 HB2 PHE A 54 15.457 3.637 -9.728 1.00 0.00 H new ATOM 0 HB3 PHE A 54 15.844 4.093 -8.081 1.00 0.00 H new ATOM 0 HD1 PHE A 54 13.387 2.340 -10.207 1.00 0.00 H new ATOM 0 HD2 PHE A 54 14.614 3.197 -6.219 1.00 0.00 H new ATOM 0 HE1 PHE A 54 11.887 0.582 -9.370 1.00 0.00 H new ATOM 0 HE2 PHE A 54 13.116 1.440 -5.379 1.00 0.00 H new ATOM 0 HZ PHE A 54 11.747 0.132 -6.953 1.00 0.00 H new ATOM 783 N LYS A 55 15.891 7.140 -9.289 1.00 0.00 N ATOM 784 CA LYS A 55 16.746 8.055 -10.035 1.00 0.00 C ATOM 785 C LYS A 55 17.745 7.287 -10.895 1.00 0.00 C ATOM 786 O LYS A 55 18.136 6.168 -10.559 1.00 0.00 O ATOM 787 CB LYS A 55 17.491 8.986 -9.076 1.00 0.00 C ATOM 788 CG LYS A 55 17.976 10.269 -9.728 1.00 0.00 C ATOM 789 CD LYS A 55 19.233 10.795 -9.057 1.00 0.00 C ATOM 790 CE LYS A 55 19.431 12.279 -9.329 1.00 0.00 C ATOM 791 NZ LYS A 55 20.843 12.699 -9.111 1.00 0.00 N ATOM 0 H LYS A 55 15.894 7.289 -8.280 1.00 0.00 H new ATOM 0 HA LYS A 55 16.112 8.652 -10.691 1.00 0.00 H new ATOM 0 HB2 LYS A 55 16.834 9.237 -8.243 1.00 0.00 H new ATOM 0 HB3 LYS A 55 18.346 8.455 -8.658 1.00 0.00 H new ATOM 0 HG2 LYS A 55 18.175 10.089 -10.784 1.00 0.00 H new ATOM 0 HG3 LYS A 55 17.191 11.024 -9.676 1.00 0.00 H new ATOM 0 HD2 LYS A 55 19.171 10.626 -7.982 1.00 0.00 H new ATOM 0 HD3 LYS A 55 20.099 10.239 -9.417 1.00 0.00 H new ATOM 0 HE2 LYS A 55 19.140 12.502 -10.355 1.00 0.00 H new ATOM 0 HE3 LYS A 55 18.775 12.858 -8.679 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 20.937 13.716 -9.307 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 21.113 12.510 -8.125 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 21.467 12.165 -9.749 1.00 0.00 H new ATOM 805 N SER A 56 18.155 7.894 -12.003 1.00 0.00 N ATOM 806 CA SER A 56 19.107 7.266 -12.912 1.00 0.00 C ATOM 807 C SER A 56 20.457 7.065 -12.230 1.00 0.00 C ATOM 808 O SER A 56 20.905 7.909 -11.455 1.00 0.00 O ATOM 809 CB SER A 56 19.281 8.118 -14.171 1.00 0.00 C ATOM 810 OG SER A 56 19.738 9.420 -13.847 1.00 0.00 O ATOM 0 H SER A 56 17.843 8.821 -12.294 1.00 0.00 H new ATOM 0 HA SER A 56 18.713 6.290 -13.194 1.00 0.00 H new ATOM 0 HB2 SER A 56 19.991 7.637 -14.844 1.00 0.00 H new ATOM 0 HB3 SER A 56 18.332 8.184 -14.703 1.00 0.00 H new ATOM 0 HG SER A 56 19.843 9.944 -14.669 1.00 0.00 H new ATOM 816 N ALA A 57 21.100 5.940 -12.525 1.00 0.00 N ATOM 817 CA ALA A 57 22.400 5.628 -11.943 1.00 0.00 C ATOM 818 C ALA A 57 23.383 5.163 -13.012 1.00 0.00 C ATOM 819 O ALA A 57 22.985 4.609 -14.036 1.00 0.00 O ATOM 820 CB ALA A 57 22.253 4.567 -10.862 1.00 0.00 C ATOM 0 H ALA A 57 20.742 5.230 -13.163 1.00 0.00 H new ATOM 0 HA ALA A 57 22.797 6.538 -11.493 1.00 0.00 H new ATOM 0 HB1 ALA A 57 23.231 4.344 -10.436 1.00 0.00 H new ATOM 0 HB2 ALA A 57 21.591 4.936 -10.078 1.00 0.00 H new ATOM 0 HB3 ALA A 57 21.831 3.661 -11.297 1.00 0.00 H new ATOM 826 N GLY A 58 24.669 5.394 -12.768 1.00 0.00 N ATOM 827 CA GLY A 58 25.689 4.994 -13.719 1.00 0.00 C ATOM 828 C GLY A 58 27.092 5.275 -13.219 1.00 0.00 C ATOM 829 O GLY A 58 27.932 4.376 -13.167 1.00 0.00 O ATOM 0 H GLY A 58 25.023 5.851 -11.928 1.00 0.00 H new ATOM 0 HA2 GLY A 58 25.588 3.929 -13.928 1.00 0.00 H new ATOM 0 HA3 GLY A 58 25.530 5.520 -14.660 1.00 0.00 H new ATOM 833 N SER A 59 27.347 6.526 -12.851 1.00 0.00 N ATOM 834 CA SER A 59 28.660 6.925 -12.357 1.00 0.00 C ATOM 835 C SER A 59 28.818 6.565 -10.883 1.00 0.00 C ATOM 836 O SER A 59 28.063 7.034 -10.033 1.00 0.00 O ATOM 837 CB SER A 59 28.867 8.428 -12.552 1.00 0.00 C ATOM 838 OG SER A 59 28.117 9.173 -11.607 1.00 0.00 O ATOM 0 H SER A 59 26.662 7.281 -12.885 1.00 0.00 H new ATOM 0 HA SER A 59 29.415 6.385 -12.928 1.00 0.00 H new ATOM 0 HB2 SER A 59 29.925 8.669 -12.452 1.00 0.00 H new ATOM 0 HB3 SER A 59 28.570 8.711 -13.562 1.00 0.00 H new ATOM 0 HG SER A 59 27.727 8.564 -10.946 1.00 0.00 H new ATOM 844 N GLY A 60 29.808 5.728 -10.587 1.00 0.00 N ATOM 845 CA GLY A 60 30.049 5.318 -9.216 1.00 0.00 C ATOM 846 C GLY A 60 31.313 4.494 -9.070 1.00 0.00 C ATOM 847 O GLY A 60 32.168 4.468 -9.956 1.00 0.00 O ATOM 0 H GLY A 60 30.448 5.327 -11.273 1.00 0.00 H new ATOM 0 HA2 GLY A 60 30.121 6.202 -8.583 1.00 0.00 H new ATOM 0 HA3 GLY A 60 29.198 4.738 -8.859 1.00 0.00 H new ATOM 851 N PRO A 61 31.445 3.803 -7.929 1.00 0.00 N ATOM 852 CA PRO A 61 32.612 2.963 -7.643 1.00 0.00 C ATOM 853 C PRO A 61 32.656 1.715 -8.518 1.00 0.00 C ATOM 854 O PRO A 61 33.693 1.385 -9.093 1.00 0.00 O ATOM 855 CB PRO A 61 32.420 2.578 -6.173 1.00 0.00 C ATOM 856 CG PRO A 61 30.951 2.672 -5.945 1.00 0.00 C ATOM 857 CD PRO A 61 30.465 3.787 -6.829 1.00 0.00 C ATOM 0 HA PRO A 61 33.548 3.484 -7.843 1.00 0.00 H new ATOM 0 HB2 PRO A 61 32.787 1.571 -5.976 1.00 0.00 H new ATOM 0 HB3 PRO A 61 32.967 3.251 -5.513 1.00 0.00 H new ATOM 0 HG2 PRO A 61 30.457 1.733 -6.194 1.00 0.00 H new ATOM 0 HG3 PRO A 61 30.731 2.880 -4.898 1.00 0.00 H new ATOM 0 HD2 PRO A 61 29.455 3.600 -7.193 1.00 0.00 H new ATOM 0 HD3 PRO A 61 30.441 4.739 -6.299 1.00 0.00 H new ATOM 865 N SER A 62 31.524 1.025 -8.615 1.00 0.00 N ATOM 866 CA SER A 62 31.435 -0.189 -9.418 1.00 0.00 C ATOM 867 C SER A 62 32.435 -1.235 -8.935 1.00 0.00 C ATOM 868 O SER A 62 33.089 -1.902 -9.736 1.00 0.00 O ATOM 869 CB SER A 62 31.687 0.130 -10.893 1.00 0.00 C ATOM 870 OG SER A 62 31.249 -0.929 -11.726 1.00 0.00 O ATOM 0 H SER A 62 30.656 1.286 -8.147 1.00 0.00 H new ATOM 0 HA SER A 62 30.429 -0.595 -9.308 1.00 0.00 H new ATOM 0 HB2 SER A 62 31.167 1.049 -11.164 1.00 0.00 H new ATOM 0 HB3 SER A 62 32.751 0.307 -11.053 1.00 0.00 H new ATOM 0 HG SER A 62 31.685 -1.763 -11.451 1.00 0.00 H new ATOM 876 N SER A 63 32.548 -1.372 -7.617 1.00 0.00 N ATOM 877 CA SER A 63 33.471 -2.333 -7.025 1.00 0.00 C ATOM 878 C SER A 63 33.299 -3.711 -7.658 1.00 0.00 C ATOM 879 O SER A 63 34.268 -4.330 -8.096 1.00 0.00 O ATOM 880 CB SER A 63 33.248 -2.422 -5.514 1.00 0.00 C ATOM 881 OG SER A 63 34.218 -3.255 -4.904 1.00 0.00 O ATOM 0 H SER A 63 32.012 -0.830 -6.940 1.00 0.00 H new ATOM 0 HA SER A 63 34.488 -1.989 -7.215 1.00 0.00 H new ATOM 0 HB2 SER A 63 33.294 -1.424 -5.077 1.00 0.00 H new ATOM 0 HB3 SER A 63 32.250 -2.812 -5.313 1.00 0.00 H new ATOM 0 HG SER A 63 34.055 -3.294 -3.938 1.00 0.00 H new ATOM 887 N GLY A 64 32.058 -4.185 -7.701 1.00 0.00 N ATOM 888 CA GLY A 64 31.781 -5.487 -8.281 1.00 0.00 C ATOM 889 C GLY A 64 31.621 -6.567 -7.231 1.00 0.00 C ATOM 890 O GLY A 64 30.875 -6.366 -6.274 1.00 0.00 O ATOM 0 H GLY A 64 31.239 -3.691 -7.345 1.00 0.00 H new ATOM 0 HA2 GLY A 64 30.872 -5.429 -8.879 1.00 0.00 H new ATOM 0 HA3 GLY A 64 32.591 -5.760 -8.958 1.00 0.00 H new TER 894 GLY A 64 HETATM 895 ZN ZN A 201 -4.975 -3.634 3.117 1.00 0.00 ZN HETATM 896 ZN ZN A 401 2.098 2.851 -4.366 1.00 0.00 ZN