USER MOD reduce.3.24.130724 H: found=0, std=0, add=434, rem=0, adj=19 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 Set 1.1: A 31 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 GLY N :NH3+ -117:sc= 0.0627 (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 GLN : amide:sc= -0.219 K(o=-0.22,f=-1.2) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc=-0.00203 K(o=-0.002,f=-2.1!) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=-0.41) USER MOD Single : A 19 THR OG1 : rot 75:sc= 0.11 USER MOD Single : A 23 LYS NZ :NH3+ -106:sc= -1.15 (180deg=-2.98!) USER MOD Single : A 28 THR OG1 : rot -3:sc= 1.02 USER MOD Single : A 36 THR OG1 : rot -62:sc= 0.577 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 42 HIS : no HD1:sc= -3.28 K(o=-3.3,f=-4.6!) USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 51 THR OG1 : rot 180:sc= -0.013 USER MOD Single : A 55 LYS NZ :NH3+ -164:sc= -0.704 (180deg=-1.17) USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 62 SER OG : rot 180:sc= 0 USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -50.300 -20.490 -9.322 1.00 0.00 N ATOM 2 CA GLY A 1 -50.153 -19.513 -8.259 1.00 0.00 C ATOM 3 C GLY A 1 -49.377 -18.288 -8.701 1.00 0.00 C ATOM 4 O GLY A 1 -48.634 -18.335 -9.681 1.00 0.00 O ATOM 0 H1 GLY A 1 -51.308 -20.607 -9.549 1.00 0.00 H new ATOM 0 H2 GLY A 1 -49.790 -20.163 -10.167 1.00 0.00 H new ATOM 0 H3 GLY A 1 -49.907 -21.402 -9.012 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -51.140 -19.208 -7.911 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -49.645 -19.975 -7.413 1.00 0.00 H new ATOM 8 N SER A 2 -49.550 -17.187 -7.977 1.00 0.00 N ATOM 9 CA SER A 2 -48.865 -15.942 -8.303 1.00 0.00 C ATOM 10 C SER A 2 -47.966 -15.500 -7.152 1.00 0.00 C ATOM 11 O SER A 2 -48.419 -14.849 -6.210 1.00 0.00 O ATOM 12 CB SER A 2 -49.881 -14.844 -8.622 1.00 0.00 C ATOM 13 OG SER A 2 -49.262 -13.752 -9.279 1.00 0.00 O ATOM 0 H SER A 2 -50.159 -17.132 -7.161 1.00 0.00 H new ATOM 0 HA SER A 2 -48.243 -16.117 -9.181 1.00 0.00 H new ATOM 0 HB2 SER A 2 -50.674 -15.249 -9.251 1.00 0.00 H new ATOM 0 HB3 SER A 2 -50.350 -14.499 -7.700 1.00 0.00 H new ATOM 0 HG SER A 2 -49.933 -13.064 -9.473 1.00 0.00 H new ATOM 19 N SER A 3 -46.688 -15.858 -7.236 1.00 0.00 N ATOM 20 CA SER A 3 -45.725 -15.502 -6.201 1.00 0.00 C ATOM 21 C SER A 3 -45.018 -14.194 -6.543 1.00 0.00 C ATOM 22 O SER A 3 -45.032 -13.750 -7.690 1.00 0.00 O ATOM 23 CB SER A 3 -44.695 -16.620 -6.027 1.00 0.00 C ATOM 24 OG SER A 3 -45.287 -17.773 -5.452 1.00 0.00 O ATOM 0 H SER A 3 -46.296 -16.394 -8.010 1.00 0.00 H new ATOM 0 HA SER A 3 -46.268 -15.368 -5.265 1.00 0.00 H new ATOM 0 HB2 SER A 3 -44.262 -16.874 -6.995 1.00 0.00 H new ATOM 0 HB3 SER A 3 -43.879 -16.272 -5.394 1.00 0.00 H new ATOM 0 HG SER A 3 -44.609 -18.474 -5.353 1.00 0.00 H new ATOM 30 N GLY A 4 -44.401 -13.581 -5.537 1.00 0.00 N ATOM 31 CA GLY A 4 -43.698 -12.330 -5.751 1.00 0.00 C ATOM 32 C GLY A 4 -42.199 -12.520 -5.866 1.00 0.00 C ATOM 33 O GLY A 4 -41.600 -13.270 -5.096 1.00 0.00 O ATOM 0 H GLY A 4 -44.376 -13.929 -4.578 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -44.072 -11.857 -6.659 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -43.913 -11.650 -4.926 1.00 0.00 H new ATOM 37 N SER A 5 -41.590 -11.839 -6.833 1.00 0.00 N ATOM 38 CA SER A 5 -40.152 -11.941 -7.050 1.00 0.00 C ATOM 39 C SER A 5 -39.382 -11.309 -5.895 1.00 0.00 C ATOM 40 O SER A 5 -39.537 -10.122 -5.607 1.00 0.00 O ATOM 41 CB SER A 5 -39.765 -11.266 -8.367 1.00 0.00 C ATOM 42 OG SER A 5 -38.550 -11.792 -8.873 1.00 0.00 O ATOM 0 H SER A 5 -42.070 -11.211 -7.478 1.00 0.00 H new ATOM 0 HA SER A 5 -39.891 -12.998 -7.102 1.00 0.00 H new ATOM 0 HB2 SER A 5 -40.560 -11.409 -9.099 1.00 0.00 H new ATOM 0 HB3 SER A 5 -39.663 -10.192 -8.212 1.00 0.00 H new ATOM 0 HG SER A 5 -38.326 -11.345 -9.716 1.00 0.00 H new ATOM 48 N SER A 6 -38.550 -12.110 -5.237 1.00 0.00 N ATOM 49 CA SER A 6 -37.758 -11.631 -4.111 1.00 0.00 C ATOM 50 C SER A 6 -36.267 -11.813 -4.379 1.00 0.00 C ATOM 51 O SER A 6 -35.675 -12.822 -4.000 1.00 0.00 O ATOM 52 CB SER A 6 -38.151 -12.372 -2.831 1.00 0.00 C ATOM 53 OG SER A 6 -39.367 -11.869 -2.304 1.00 0.00 O ATOM 0 H SER A 6 -38.407 -13.094 -5.465 1.00 0.00 H new ATOM 0 HA SER A 6 -37.960 -10.567 -3.984 1.00 0.00 H new ATOM 0 HB2 SER A 6 -38.254 -13.437 -3.040 1.00 0.00 H new ATOM 0 HB3 SER A 6 -37.359 -12.269 -2.089 1.00 0.00 H new ATOM 0 HG SER A 6 -39.598 -12.360 -1.488 1.00 0.00 H new ATOM 59 N GLY A 7 -35.666 -10.825 -5.037 1.00 0.00 N ATOM 60 CA GLY A 7 -34.249 -10.895 -5.346 1.00 0.00 C ATOM 61 C GLY A 7 -33.667 -9.541 -5.702 1.00 0.00 C ATOM 62 O GLY A 7 -34.010 -8.963 -6.733 1.00 0.00 O ATOM 0 H GLY A 7 -36.134 -9.979 -5.361 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -33.713 -11.304 -4.489 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -34.095 -11.583 -6.177 1.00 0.00 H new ATOM 66 N GLN A 8 -32.785 -9.034 -4.846 1.00 0.00 N ATOM 67 CA GLN A 8 -32.156 -7.739 -5.076 1.00 0.00 C ATOM 68 C GLN A 8 -30.691 -7.907 -5.466 1.00 0.00 C ATOM 69 O GLN A 8 -29.782 -7.715 -4.659 1.00 0.00 O ATOM 70 CB GLN A 8 -32.266 -6.866 -3.824 1.00 0.00 C ATOM 71 CG GLN A 8 -32.135 -5.378 -4.107 1.00 0.00 C ATOM 72 CD GLN A 8 -30.701 -4.894 -4.032 1.00 0.00 C ATOM 73 OE1 GLN A 8 -29.931 -5.327 -3.175 1.00 0.00 O ATOM 74 NE2 GLN A 8 -30.333 -3.990 -4.933 1.00 0.00 N ATOM 0 H GLN A 8 -32.490 -9.500 -3.988 1.00 0.00 H new ATOM 0 HA GLN A 8 -32.678 -7.250 -5.899 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -33.227 -7.053 -3.344 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -31.493 -7.162 -3.115 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -32.535 -5.164 -5.098 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -32.740 -4.821 -3.392 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -31.004 -3.658 -5.626 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -29.380 -3.628 -4.932 1.00 0.00 H new ATOM 83 N PRO A 9 -30.455 -8.274 -6.735 1.00 0.00 N ATOM 84 CA PRO A 9 -29.102 -8.475 -7.261 1.00 0.00 C ATOM 85 C PRO A 9 -28.330 -7.167 -7.393 1.00 0.00 C ATOM 86 O PRO A 9 -28.798 -6.220 -8.027 1.00 0.00 O ATOM 87 CB PRO A 9 -29.346 -9.093 -8.640 1.00 0.00 C ATOM 88 CG PRO A 9 -30.705 -8.623 -9.031 1.00 0.00 C ATOM 89 CD PRO A 9 -31.491 -8.520 -7.752 1.00 0.00 C ATOM 0 HA PRO A 9 -28.497 -9.096 -6.601 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -28.593 -8.768 -9.358 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -29.300 -10.181 -8.600 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -30.654 -7.659 -9.537 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -31.175 -9.321 -9.723 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -32.217 -7.708 -7.791 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -32.047 -9.435 -7.547 1.00 0.00 H new ATOM 97 N SER A 10 -27.146 -7.120 -6.791 1.00 0.00 N ATOM 98 CA SER A 10 -26.311 -5.925 -6.838 1.00 0.00 C ATOM 99 C SER A 10 -25.031 -6.189 -7.625 1.00 0.00 C ATOM 100 O SER A 10 -24.118 -6.873 -7.164 1.00 0.00 O ATOM 101 CB SER A 10 -25.967 -5.462 -5.422 1.00 0.00 C ATOM 102 OG SER A 10 -25.186 -4.279 -5.448 1.00 0.00 O ATOM 0 H SER A 10 -26.743 -7.895 -6.265 1.00 0.00 H new ATOM 0 HA SER A 10 -26.872 -5.138 -7.343 1.00 0.00 H new ATOM 0 HB2 SER A 10 -26.885 -5.284 -4.861 1.00 0.00 H new ATOM 0 HB3 SER A 10 -25.423 -6.249 -4.901 1.00 0.00 H new ATOM 0 HG SER A 10 -24.980 -4.002 -4.531 1.00 0.00 H new ATOM 108 N PRO A 11 -24.961 -5.632 -8.844 1.00 0.00 N ATOM 109 CA PRO A 11 -23.798 -5.791 -9.721 1.00 0.00 C ATOM 110 C PRO A 11 -22.574 -5.045 -9.203 1.00 0.00 C ATOM 111 O PRO A 11 -22.672 -3.946 -8.657 1.00 0.00 O ATOM 112 CB PRO A 11 -24.269 -5.189 -11.047 1.00 0.00 C ATOM 113 CG PRO A 11 -25.334 -4.220 -10.666 1.00 0.00 C ATOM 114 CD PRO A 11 -26.012 -4.803 -9.458 1.00 0.00 C ATOM 0 HA PRO A 11 -23.485 -6.832 -9.797 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -23.451 -4.693 -11.569 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -24.655 -5.958 -11.716 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -24.909 -3.242 -10.441 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -26.043 -4.079 -11.482 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -26.359 -4.025 -8.778 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -26.883 -5.398 -9.734 1.00 0.00 H new ATOM 122 N PRO A 12 -21.391 -5.653 -9.376 1.00 0.00 N ATOM 123 CA PRO A 12 -20.125 -5.063 -8.933 1.00 0.00 C ATOM 124 C PRO A 12 -19.731 -3.846 -9.763 1.00 0.00 C ATOM 125 O PRO A 12 -18.918 -3.947 -10.681 1.00 0.00 O ATOM 126 CB PRO A 12 -19.115 -6.197 -9.134 1.00 0.00 C ATOM 127 CG PRO A 12 -19.709 -7.047 -10.203 1.00 0.00 C ATOM 128 CD PRO A 12 -21.199 -6.964 -10.019 1.00 0.00 C ATOM 0 HA PRO A 12 -20.181 -4.701 -7.906 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -18.140 -5.811 -9.431 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -18.967 -6.763 -8.214 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -19.418 -6.691 -11.191 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -19.362 -8.077 -10.120 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -21.726 -7.025 -10.971 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -21.573 -7.776 -9.395 1.00 0.00 H new ATOM 136 N GLN A 13 -20.311 -2.697 -9.432 1.00 0.00 N ATOM 137 CA GLN A 13 -20.020 -1.461 -10.148 1.00 0.00 C ATOM 138 C GLN A 13 -18.535 -1.124 -10.071 1.00 0.00 C ATOM 139 O GLN A 13 -17.797 -1.298 -11.041 1.00 0.00 O ATOM 140 CB GLN A 13 -20.847 -0.308 -9.576 1.00 0.00 C ATOM 141 CG GLN A 13 -22.347 -0.503 -9.725 1.00 0.00 C ATOM 142 CD GLN A 13 -22.865 -0.035 -11.071 1.00 0.00 C ATOM 143 OE1 GLN A 13 -22.176 -0.140 -12.085 1.00 0.00 O ATOM 144 NE2 GLN A 13 -24.087 0.486 -11.087 1.00 0.00 N ATOM 0 H GLN A 13 -20.985 -2.596 -8.673 1.00 0.00 H new ATOM 0 HA GLN A 13 -20.287 -1.606 -11.195 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -20.608 -0.189 -8.519 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -20.558 0.617 -10.074 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -22.587 -1.558 -9.594 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -22.861 0.041 -8.933 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -24.624 0.554 -10.222 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -24.488 0.818 -11.964 1.00 0.00 H new ATOM 153 N ARG A 14 -18.102 -0.641 -8.911 1.00 0.00 N ATOM 154 CA ARG A 14 -16.705 -0.278 -8.708 1.00 0.00 C ATOM 155 C ARG A 14 -16.196 -0.804 -7.368 1.00 0.00 C ATOM 156 O ARG A 14 -15.715 -0.052 -6.520 1.00 0.00 O ATOM 157 CB ARG A 14 -16.536 1.241 -8.768 1.00 0.00 C ATOM 158 CG ARG A 14 -17.291 1.982 -7.677 1.00 0.00 C ATOM 159 CD ARG A 14 -17.637 3.400 -8.103 1.00 0.00 C ATOM 160 NE ARG A 14 -16.588 4.351 -7.746 1.00 0.00 N ATOM 161 CZ ARG A 14 -16.389 5.499 -8.384 1.00 0.00 C ATOM 162 NH1 ARG A 14 -17.163 5.837 -9.406 1.00 0.00 N ATOM 163 NH2 ARG A 14 -15.413 6.312 -7.999 1.00 0.00 N ATOM 0 H ARG A 14 -18.699 -0.492 -8.097 1.00 0.00 H new ATOM 0 HA ARG A 14 -16.118 -0.734 -9.505 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -15.476 1.483 -8.693 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -16.877 1.598 -9.740 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -18.205 1.441 -7.434 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -16.687 2.011 -6.770 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -17.798 3.425 -9.181 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -18.574 3.701 -7.634 1.00 0.00 H new ATOM 0 HE ARG A 14 -15.975 4.121 -6.964 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -17.914 5.215 -9.705 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -17.007 6.719 -9.894 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -14.816 6.055 -7.213 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -15.260 7.193 -8.489 1.00 0.00 H new ATOM 177 N PRO A 15 -16.304 -2.126 -7.172 1.00 0.00 N ATOM 178 CA PRO A 15 -15.860 -2.782 -5.938 1.00 0.00 C ATOM 179 C PRO A 15 -14.342 -2.786 -5.798 1.00 0.00 C ATOM 180 O PRO A 15 -13.656 -3.614 -6.396 1.00 0.00 O ATOM 181 CB PRO A 15 -16.387 -4.212 -6.087 1.00 0.00 C ATOM 182 CG PRO A 15 -16.503 -4.421 -7.558 1.00 0.00 C ATOM 183 CD PRO A 15 -16.866 -3.083 -8.139 1.00 0.00 C ATOM 0 HA PRO A 15 -16.226 -2.269 -5.049 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -15.706 -4.934 -5.637 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -17.351 -4.332 -5.593 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -15.565 -4.786 -7.975 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -17.265 -5.166 -7.787 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -16.439 -2.947 -9.133 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -17.945 -2.967 -8.237 1.00 0.00 H new ATOM 191 N ASN A 16 -13.823 -1.855 -5.003 1.00 0.00 N ATOM 192 CA ASN A 16 -12.385 -1.752 -4.784 1.00 0.00 C ATOM 193 C ASN A 16 -11.929 -2.722 -3.698 1.00 0.00 C ATOM 194 O ASN A 16 -12.585 -2.869 -2.667 1.00 0.00 O ATOM 195 CB ASN A 16 -12.009 -0.321 -4.395 1.00 0.00 C ATOM 196 CG ASN A 16 -12.151 0.649 -5.552 1.00 0.00 C ATOM 197 OD1 ASN A 16 -11.731 0.361 -6.673 1.00 0.00 O ATOM 198 ND2 ASN A 16 -12.745 1.806 -5.284 1.00 0.00 N ATOM 0 H ASN A 16 -14.377 -1.162 -4.500 1.00 0.00 H new ATOM 0 HA ASN A 16 -11.881 -2.013 -5.715 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -12.642 0.007 -3.570 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -10.981 -0.304 -4.034 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -12.869 2.499 -6.022 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -13.078 2.002 -4.340 1.00 0.00 H new ATOM 205 N ARG A 17 -10.800 -3.382 -3.938 1.00 0.00 N ATOM 206 CA ARG A 17 -10.256 -4.339 -2.982 1.00 0.00 C ATOM 207 C ARG A 17 -8.772 -4.081 -2.739 1.00 0.00 C ATOM 208 O ARG A 17 -7.985 -3.987 -3.682 1.00 0.00 O ATOM 209 CB ARG A 17 -10.461 -5.769 -3.487 1.00 0.00 C ATOM 210 CG ARG A 17 -11.791 -6.376 -3.073 1.00 0.00 C ATOM 211 CD ARG A 17 -11.832 -7.871 -3.352 1.00 0.00 C ATOM 212 NE ARG A 17 -13.193 -8.399 -3.307 1.00 0.00 N ATOM 213 CZ ARG A 17 -13.530 -9.600 -3.762 1.00 0.00 C ATOM 214 NH1 ARG A 17 -12.611 -10.394 -4.294 1.00 0.00 N ATOM 215 NH2 ARG A 17 -14.790 -10.010 -3.685 1.00 0.00 N ATOM 0 H ARG A 17 -10.245 -3.271 -4.786 1.00 0.00 H new ATOM 0 HA ARG A 17 -10.788 -4.215 -2.039 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -10.392 -5.775 -4.575 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -9.652 -6.397 -3.113 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -11.958 -6.198 -2.011 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -12.601 -5.882 -3.610 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -11.399 -8.069 -4.332 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -11.216 -8.393 -2.620 1.00 0.00 H new ATOM 0 HE ARG A 17 -13.924 -7.813 -2.904 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -11.642 -10.083 -4.355 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -12.874 -11.316 -4.642 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -15.500 -9.402 -3.276 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -15.048 -10.933 -4.035 1.00 0.00 H new ATOM 229 N CYS A 18 -8.397 -3.967 -1.470 1.00 0.00 N ATOM 230 CA CYS A 18 -7.008 -3.719 -1.102 1.00 0.00 C ATOM 231 C CYS A 18 -6.080 -4.731 -1.767 1.00 0.00 C ATOM 232 O CYS A 18 -6.254 -5.941 -1.621 1.00 0.00 O ATOM 233 CB CYS A 18 -6.842 -3.781 0.418 1.00 0.00 C ATOM 234 SG CYS A 18 -5.238 -3.161 1.017 1.00 0.00 S ATOM 0 H CYS A 18 -9.036 -4.042 -0.678 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.739 -2.722 -1.450 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -7.640 -3.202 0.884 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.965 -4.814 0.744 1.00 0.00 H new ATOM 239 N THR A 19 -5.092 -4.227 -2.500 1.00 0.00 N ATOM 240 CA THR A 19 -4.137 -5.085 -3.189 1.00 0.00 C ATOM 241 C THR A 19 -3.157 -5.717 -2.207 1.00 0.00 C ATOM 242 O THR A 19 -2.208 -6.391 -2.608 1.00 0.00 O ATOM 243 CB THR A 19 -3.345 -4.303 -4.255 1.00 0.00 C ATOM 244 OG1 THR A 19 -4.236 -3.494 -5.031 1.00 0.00 O ATOM 245 CG2 THR A 19 -2.586 -5.252 -5.170 1.00 0.00 C ATOM 0 H THR A 19 -4.933 -3.228 -2.632 1.00 0.00 H new ATOM 0 HA THR A 19 -4.714 -5.870 -3.679 1.00 0.00 H new ATOM 0 HB THR A 19 -2.625 -3.663 -3.745 1.00 0.00 H new ATOM 0 HG1 THR A 19 -4.516 -2.717 -4.503 1.00 0.00 H new ATOM 0 HG21 THR A 19 -2.035 -4.677 -5.914 1.00 0.00 H new ATOM 0 HG22 THR A 19 -1.888 -5.846 -4.580 1.00 0.00 H new ATOM 0 HG23 THR A 19 -3.291 -5.914 -5.673 1.00 0.00 H new ATOM 253 N VAL A 20 -3.393 -5.495 -0.918 1.00 0.00 N ATOM 254 CA VAL A 20 -2.532 -6.045 0.122 1.00 0.00 C ATOM 255 C VAL A 20 -3.284 -7.054 0.982 1.00 0.00 C ATOM 256 O VAL A 20 -2.760 -8.119 1.311 1.00 0.00 O ATOM 257 CB VAL A 20 -1.968 -4.934 1.029 1.00 0.00 C ATOM 258 CG1 VAL A 20 -1.212 -5.536 2.204 1.00 0.00 C ATOM 259 CG2 VAL A 20 -1.072 -3.999 0.231 1.00 0.00 C ATOM 0 H VAL A 20 -4.173 -4.938 -0.569 1.00 0.00 H new ATOM 0 HA VAL A 20 -1.707 -6.546 -0.383 1.00 0.00 H new ATOM 0 HB VAL A 20 -2.802 -4.353 1.424 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -0.821 -4.736 2.833 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -1.887 -6.161 2.789 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -0.386 -6.142 1.833 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -0.682 -3.221 0.887 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -0.243 -4.564 -0.194 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -1.648 -3.541 -0.573 1.00 0.00 H new ATOM 269 N CYS A 21 -4.517 -6.714 1.343 1.00 0.00 N ATOM 270 CA CYS A 21 -5.343 -7.590 2.164 1.00 0.00 C ATOM 271 C CYS A 21 -6.710 -7.808 1.522 1.00 0.00 C ATOM 272 O CYS A 21 -7.512 -8.609 2.002 1.00 0.00 O ATOM 273 CB CYS A 21 -5.515 -6.998 3.565 1.00 0.00 C ATOM 274 SG CYS A 21 -6.489 -5.459 3.608 1.00 0.00 S ATOM 0 H CYS A 21 -4.966 -5.837 1.079 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.840 -8.554 2.242 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -5.997 -7.738 4.204 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.530 -6.804 3.989 1.00 0.00 H new ATOM 279 N ARG A 22 -6.968 -7.090 0.433 1.00 0.00 N ATOM 280 CA ARG A 22 -8.237 -7.204 -0.274 1.00 0.00 C ATOM 281 C ARG A 22 -9.412 -7.061 0.689 1.00 0.00 C ATOM 282 O ARG A 22 -10.283 -7.929 0.757 1.00 0.00 O ATOM 283 CB ARG A 22 -8.321 -8.547 -1.002 1.00 0.00 C ATOM 284 CG ARG A 22 -7.193 -8.774 -1.995 1.00 0.00 C ATOM 285 CD ARG A 22 -7.375 -7.928 -3.246 1.00 0.00 C ATOM 286 NE ARG A 22 -8.335 -8.522 -4.173 1.00 0.00 N ATOM 287 CZ ARG A 22 -7.999 -9.384 -5.127 1.00 0.00 C ATOM 288 NH1 ARG A 22 -6.734 -9.751 -5.278 1.00 0.00 N ATOM 289 NH2 ARG A 22 -8.930 -9.880 -5.931 1.00 0.00 N ATOM 0 H ARG A 22 -6.315 -6.423 0.022 1.00 0.00 H new ATOM 0 HA ARG A 22 -8.290 -6.398 -1.006 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -8.313 -9.351 -0.266 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -9.274 -8.606 -1.528 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -6.239 -8.532 -1.526 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -7.155 -9.828 -2.269 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -7.713 -6.931 -2.963 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -6.414 -7.809 -3.746 1.00 0.00 H new ATOM 0 HE ARG A 22 -9.317 -8.261 -4.083 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -6.016 -9.372 -4.661 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -6.479 -10.413 -6.011 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -9.904 -9.600 -5.817 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -8.672 -10.542 -6.663 1.00 0.00 H new ATOM 303 N LYS A 23 -9.429 -5.961 1.434 1.00 0.00 N ATOM 304 CA LYS A 23 -10.496 -5.702 2.393 1.00 0.00 C ATOM 305 C LYS A 23 -11.621 -4.897 1.752 1.00 0.00 C ATOM 306 O LYS A 23 -12.210 -4.021 2.386 1.00 0.00 O ATOM 307 CB LYS A 23 -9.946 -4.952 3.608 1.00 0.00 C ATOM 308 CG LYS A 23 -9.574 -3.509 3.315 1.00 0.00 C ATOM 309 CD LYS A 23 -9.760 -2.626 4.537 1.00 0.00 C ATOM 310 CE LYS A 23 -11.232 -2.434 4.868 1.00 0.00 C ATOM 311 NZ LYS A 23 -11.712 -3.434 5.862 1.00 0.00 N ATOM 0 H LYS A 23 -8.715 -5.234 1.392 1.00 0.00 H new ATOM 0 HA LYS A 23 -10.899 -6.661 2.717 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -10.690 -4.972 4.404 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -9.066 -5.477 3.981 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -8.537 -3.460 2.984 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -10.188 -3.133 2.497 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -9.249 -3.072 5.390 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -9.296 -1.656 4.360 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -11.388 -1.429 5.260 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -11.823 -2.516 3.956 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -12.305 -4.142 5.384 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -10.896 -3.905 6.302 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -12.271 -2.954 6.596 1.00 0.00 H new ATOM 325 N ARG A 24 -11.916 -5.200 0.492 1.00 0.00 N ATOM 326 CA ARG A 24 -12.971 -4.505 -0.235 1.00 0.00 C ATOM 327 C ARG A 24 -13.056 -3.043 0.196 1.00 0.00 C ATOM 328 O ARG A 24 -14.146 -2.491 0.344 1.00 0.00 O ATOM 329 CB ARG A 24 -14.318 -5.194 -0.005 1.00 0.00 C ATOM 330 CG ARG A 24 -14.318 -6.668 -0.374 1.00 0.00 C ATOM 331 CD ARG A 24 -13.868 -7.535 0.791 1.00 0.00 C ATOM 332 NE ARG A 24 -14.320 -8.917 0.653 1.00 0.00 N ATOM 333 CZ ARG A 24 -13.915 -9.905 1.442 1.00 0.00 C ATOM 334 NH1 ARG A 24 -13.053 -9.666 2.421 1.00 0.00 N ATOM 335 NH2 ARG A 24 -14.372 -11.136 1.253 1.00 0.00 N ATOM 0 H ARG A 24 -11.439 -5.923 -0.047 1.00 0.00 H new ATOM 0 HA ARG A 24 -12.729 -4.540 -1.297 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -14.595 -5.091 1.044 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -15.083 -4.682 -0.589 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -15.319 -6.966 -0.685 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -13.658 -6.831 -1.226 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -12.780 -7.515 0.859 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -14.253 -7.119 1.722 1.00 0.00 H new ATOM 0 HE ARG A 24 -14.983 -9.135 -0.091 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -12.699 -8.721 2.570 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -12.744 -10.427 3.025 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -15.035 -11.324 0.501 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -14.060 -11.894 1.860 1.00 0.00 H new ATOM 349 N VAL A 25 -11.897 -2.423 0.396 1.00 0.00 N ATOM 350 CA VAL A 25 -11.840 -1.026 0.810 1.00 0.00 C ATOM 351 C VAL A 25 -12.964 -0.218 0.173 1.00 0.00 C ATOM 352 O VAL A 25 -13.485 0.721 0.774 1.00 0.00 O ATOM 353 CB VAL A 25 -10.489 -0.386 0.438 1.00 0.00 C ATOM 354 CG1 VAL A 25 -9.360 -1.021 1.235 1.00 0.00 C ATOM 355 CG2 VAL A 25 -10.233 -0.512 -1.056 1.00 0.00 C ATOM 0 H VAL A 25 -10.986 -2.866 0.278 1.00 0.00 H new ATOM 0 HA VAL A 25 -11.955 -1.012 1.894 1.00 0.00 H new ATOM 0 HB VAL A 25 -10.528 0.674 0.689 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -8.414 -0.556 0.959 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -9.539 -0.874 2.300 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -9.317 -2.088 1.018 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -9.274 -0.055 -1.301 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -10.214 -1.566 -1.334 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -11.027 -0.006 -1.605 1.00 0.00 H new ATOM 365 N GLY A 26 -13.336 -0.590 -1.048 1.00 0.00 N ATOM 366 CA GLY A 26 -14.397 0.111 -1.747 1.00 0.00 C ATOM 367 C GLY A 26 -14.168 1.608 -1.798 1.00 0.00 C ATOM 368 O GLY A 26 -13.037 2.076 -1.658 1.00 0.00 O ATOM 0 H GLY A 26 -12.921 -1.365 -1.566 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -14.476 -0.276 -2.763 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -15.348 -0.091 -1.254 1.00 0.00 H new ATOM 372 N LEU A 27 -15.242 2.363 -2.002 1.00 0.00 N ATOM 373 CA LEU A 27 -15.153 3.817 -2.073 1.00 0.00 C ATOM 374 C LEU A 27 -14.326 4.369 -0.917 1.00 0.00 C ATOM 375 O LEU A 27 -13.556 5.316 -1.086 1.00 0.00 O ATOM 376 CB LEU A 27 -16.552 4.435 -2.056 1.00 0.00 C ATOM 377 CG LEU A 27 -17.293 4.458 -3.393 1.00 0.00 C ATOM 378 CD1 LEU A 27 -16.536 5.301 -4.408 1.00 0.00 C ATOM 379 CD2 LEU A 27 -17.493 3.043 -3.916 1.00 0.00 C ATOM 0 H LEU A 27 -16.185 1.992 -2.121 1.00 0.00 H new ATOM 0 HA LEU A 27 -14.658 4.081 -3.008 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -17.160 3.888 -1.336 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -16.470 5.459 -1.691 1.00 0.00 H new ATOM 0 HG LEU A 27 -18.273 4.908 -3.236 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -17.078 5.306 -5.354 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -16.444 6.322 -4.037 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -15.542 4.880 -4.562 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -18.022 3.078 -4.868 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -16.523 2.567 -4.057 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -18.078 2.469 -3.197 1.00 0.00 H new ATOM 391 N THR A 28 -14.488 3.771 0.259 1.00 0.00 N ATOM 392 CA THR A 28 -13.757 4.202 1.444 1.00 0.00 C ATOM 393 C THR A 28 -12.330 3.665 1.434 1.00 0.00 C ATOM 394 O THR A 28 -11.842 3.153 2.441 1.00 0.00 O ATOM 395 CB THR A 28 -14.458 3.742 2.735 1.00 0.00 C ATOM 396 OG1 THR A 28 -14.547 2.313 2.762 1.00 0.00 O ATOM 397 CG2 THR A 28 -15.851 4.344 2.839 1.00 0.00 C ATOM 0 H THR A 28 -15.120 2.986 0.416 1.00 0.00 H new ATOM 0 HA THR A 28 -13.733 5.292 1.422 1.00 0.00 H new ATOM 0 HB THR A 28 -13.867 4.085 3.584 1.00 0.00 H new ATOM 0 HG1 THR A 28 -14.182 1.947 1.930 1.00 0.00 H new ATOM 0 HG21 THR A 28 -16.326 4.004 3.759 1.00 0.00 H new ATOM 0 HG22 THR A 28 -15.778 5.431 2.848 1.00 0.00 H new ATOM 0 HG23 THR A 28 -16.449 4.028 1.984 1.00 0.00 H new ATOM 405 N GLY A 29 -11.665 3.785 0.289 1.00 0.00 N ATOM 406 CA GLY A 29 -10.299 3.307 0.171 1.00 0.00 C ATOM 407 C GLY A 29 -9.352 4.379 -0.331 1.00 0.00 C ATOM 408 O GLY A 29 -9.758 5.517 -0.566 1.00 0.00 O ATOM 0 H GLY A 29 -12.047 4.204 -0.559 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -9.957 2.950 1.142 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -10.273 2.455 -0.509 1.00 0.00 H new ATOM 412 N PHE A 30 -8.084 4.015 -0.494 1.00 0.00 N ATOM 413 CA PHE A 30 -7.075 4.955 -0.969 1.00 0.00 C ATOM 414 C PHE A 30 -6.360 4.409 -2.202 1.00 0.00 C ATOM 415 O PHE A 30 -5.742 3.346 -2.155 1.00 0.00 O ATOM 416 CB PHE A 30 -6.057 5.245 0.136 1.00 0.00 C ATOM 417 CG PHE A 30 -6.588 6.141 1.219 1.00 0.00 C ATOM 418 CD1 PHE A 30 -7.267 5.611 2.304 1.00 0.00 C ATOM 419 CD2 PHE A 30 -6.406 7.513 1.151 1.00 0.00 C ATOM 420 CE1 PHE A 30 -7.757 6.434 3.301 1.00 0.00 C ATOM 421 CE2 PHE A 30 -6.893 8.341 2.146 1.00 0.00 C ATOM 422 CZ PHE A 30 -7.569 7.800 3.222 1.00 0.00 C ATOM 0 H PHE A 30 -7.731 3.077 -0.304 1.00 0.00 H new ATOM 0 HA PHE A 30 -7.579 5.882 -1.243 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -5.736 4.303 0.580 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -5.174 5.706 -0.306 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -7.415 4.543 2.372 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -5.878 7.941 0.312 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -8.286 6.009 4.141 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -6.745 9.409 2.082 1.00 0.00 H new ATOM 0 HZ PHE A 30 -7.950 8.444 4.001 1.00 0.00 H new ATOM 432 N MET A 31 -6.452 5.144 -3.305 1.00 0.00 N ATOM 433 CA MET A 31 -5.814 4.735 -4.551 1.00 0.00 C ATOM 434 C MET A 31 -4.426 5.354 -4.681 1.00 0.00 C ATOM 435 O MET A 31 -4.287 6.515 -5.067 1.00 0.00 O ATOM 436 CB MET A 31 -6.679 5.136 -5.748 1.00 0.00 C ATOM 437 CG MET A 31 -6.228 4.515 -7.060 1.00 0.00 C ATOM 438 SD MET A 31 -7.562 4.395 -8.266 1.00 0.00 S ATOM 439 CE MET A 31 -7.256 2.768 -8.949 1.00 0.00 C ATOM 0 H MET A 31 -6.962 6.026 -3.362 1.00 0.00 H new ATOM 0 HA MET A 31 -5.708 3.650 -4.536 1.00 0.00 H new ATOM 0 HB2 MET A 31 -7.711 4.845 -5.554 1.00 0.00 H new ATOM 0 HB3 MET A 31 -6.667 6.221 -5.847 1.00 0.00 H new ATOM 0 HG2 MET A 31 -5.417 5.110 -7.479 1.00 0.00 H new ATOM 0 HG3 MET A 31 -5.827 3.520 -6.868 1.00 0.00 H new ATOM 0 HE1 MET A 31 -8.002 2.548 -9.712 1.00 0.00 H new ATOM 0 HE2 MET A 31 -6.262 2.742 -9.395 1.00 0.00 H new ATOM 0 HE3 MET A 31 -7.318 2.023 -8.156 1.00 0.00 H new ATOM 449 N CYS A 32 -3.402 4.573 -4.357 1.00 0.00 N ATOM 450 CA CYS A 32 -2.025 5.044 -4.436 1.00 0.00 C ATOM 451 C CYS A 32 -1.741 5.668 -5.799 1.00 0.00 C ATOM 452 O CYS A 32 -2.558 5.580 -6.716 1.00 0.00 O ATOM 453 CB CYS A 32 -1.053 3.891 -4.179 1.00 0.00 C ATOM 454 SG CYS A 32 0.610 4.422 -3.657 1.00 0.00 S ATOM 0 H CYS A 32 -3.500 3.610 -4.037 1.00 0.00 H new ATOM 0 HA CYS A 32 -1.884 5.806 -3.670 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.473 3.241 -3.412 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.964 3.296 -5.088 1.00 0.00 H new ATOM 459 N ARG A 33 -0.577 6.298 -5.925 1.00 0.00 N ATOM 460 CA ARG A 33 -0.186 6.937 -7.176 1.00 0.00 C ATOM 461 C ARG A 33 0.194 5.895 -8.223 1.00 0.00 C ATOM 462 O ARG A 33 -0.208 5.990 -9.384 1.00 0.00 O ATOM 463 CB ARG A 33 0.987 7.891 -6.940 1.00 0.00 C ATOM 464 CG ARG A 33 2.201 7.221 -6.317 1.00 0.00 C ATOM 465 CD ARG A 33 3.049 8.217 -5.542 1.00 0.00 C ATOM 466 NE ARG A 33 2.526 8.454 -4.199 1.00 0.00 N ATOM 467 CZ ARG A 33 2.744 9.569 -3.512 1.00 0.00 C ATOM 468 NH1 ARG A 33 3.471 10.545 -4.038 1.00 0.00 N ATOM 469 NH2 ARG A 33 2.233 9.711 -2.295 1.00 0.00 N ATOM 0 H ARG A 33 0.111 6.379 -5.176 1.00 0.00 H new ATOM 0 HA ARG A 33 -1.039 7.505 -7.548 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.277 8.338 -7.891 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.659 8.704 -6.292 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.875 6.422 -5.651 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.804 6.758 -7.098 1.00 0.00 H new ATOM 0 HD2 ARG A 33 4.071 7.845 -5.472 1.00 0.00 H new ATOM 0 HD3 ARG A 33 3.089 9.160 -6.087 1.00 0.00 H new ATOM 0 HE ARG A 33 1.962 7.723 -3.765 1.00 0.00 H new ATOM 0 HH11 ARG A 33 3.865 10.441 -4.973 1.00 0.00 H new ATOM 0 HH12 ARG A 33 3.637 11.400 -3.508 1.00 0.00 H new ATOM 0 HH21 ARG A 33 1.672 8.963 -1.887 1.00 0.00 H new ATOM 0 HH22 ARG A 33 2.401 10.568 -1.768 1.00 0.00 H new ATOM 483 N CYS A 34 0.971 4.901 -7.807 1.00 0.00 N ATOM 484 CA CYS A 34 1.407 3.841 -8.708 1.00 0.00 C ATOM 485 C CYS A 34 0.257 3.376 -9.597 1.00 0.00 C ATOM 486 O CYS A 34 0.463 2.998 -10.749 1.00 0.00 O ATOM 487 CB CYS A 34 1.960 2.659 -7.910 1.00 0.00 C ATOM 488 SG CYS A 34 0.932 2.179 -6.484 1.00 0.00 S ATOM 0 H CYS A 34 1.312 4.807 -6.850 1.00 0.00 H new ATOM 0 HA CYS A 34 2.196 4.241 -9.344 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.063 1.802 -8.575 1.00 0.00 H new ATOM 0 HB3 CYS A 34 2.960 2.909 -7.556 1.00 0.00 H new ATOM 493 N GLY A 35 -0.955 3.407 -9.051 1.00 0.00 N ATOM 494 CA GLY A 35 -2.120 2.986 -9.808 1.00 0.00 C ATOM 495 C GLY A 35 -2.836 1.815 -9.165 1.00 0.00 C ATOM 496 O GLY A 35 -3.438 0.990 -9.854 1.00 0.00 O ATOM 0 H GLY A 35 -1.151 3.716 -8.099 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -2.811 3.824 -9.901 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -1.814 2.711 -10.817 1.00 0.00 H new ATOM 500 N THR A 36 -2.772 1.740 -7.839 1.00 0.00 N ATOM 501 CA THR A 36 -3.418 0.660 -7.103 1.00 0.00 C ATOM 502 C THR A 36 -4.265 1.204 -5.958 1.00 0.00 C ATOM 503 O THR A 36 -4.309 2.413 -5.724 1.00 0.00 O ATOM 504 CB THR A 36 -2.383 -0.330 -6.535 1.00 0.00 C ATOM 505 OG1 THR A 36 -1.245 0.383 -6.037 1.00 0.00 O ATOM 506 CG2 THR A 36 -1.940 -1.321 -7.601 1.00 0.00 C ATOM 0 H THR A 36 -2.279 2.414 -7.253 1.00 0.00 H new ATOM 0 HA THR A 36 -4.061 0.137 -7.810 1.00 0.00 H new ATOM 0 HB THR A 36 -2.851 -0.882 -5.720 1.00 0.00 H new ATOM 0 HG1 THR A 36 -0.818 0.871 -6.772 1.00 0.00 H new ATOM 0 HG21 THR A 36 -1.209 -2.010 -7.177 1.00 0.00 H new ATOM 0 HG22 THR A 36 -2.804 -1.883 -7.957 1.00 0.00 H new ATOM 0 HG23 THR A 36 -1.489 -0.782 -8.434 1.00 0.00 H new ATOM 514 N THR A 37 -4.936 0.305 -5.245 1.00 0.00 N ATOM 515 CA THR A 37 -5.783 0.696 -4.125 1.00 0.00 C ATOM 516 C THR A 37 -5.432 -0.094 -2.869 1.00 0.00 C ATOM 517 O THR A 37 -5.166 -1.295 -2.933 1.00 0.00 O ATOM 518 CB THR A 37 -7.274 0.488 -4.448 1.00 0.00 C ATOM 519 OG1 THR A 37 -7.587 1.075 -5.716 1.00 0.00 O ATOM 520 CG2 THR A 37 -8.153 1.102 -3.369 1.00 0.00 C ATOM 0 H THR A 37 -4.909 -0.699 -5.423 1.00 0.00 H new ATOM 0 HA THR A 37 -5.602 1.756 -3.947 1.00 0.00 H new ATOM 0 HB THR A 37 -7.468 -0.584 -4.486 1.00 0.00 H new ATOM 0 HG1 THR A 37 -8.537 0.937 -5.915 1.00 0.00 H new ATOM 0 HG21 THR A 37 -9.202 0.942 -3.619 1.00 0.00 H new ATOM 0 HG22 THR A 37 -7.933 0.633 -2.410 1.00 0.00 H new ATOM 0 HG23 THR A 37 -7.955 2.172 -3.303 1.00 0.00 H new ATOM 528 N PHE A 38 -5.433 0.586 -1.728 1.00 0.00 N ATOM 529 CA PHE A 38 -5.114 -0.053 -0.456 1.00 0.00 C ATOM 530 C PHE A 38 -6.059 0.423 0.644 1.00 0.00 C ATOM 531 O PHE A 38 -6.924 1.269 0.412 1.00 0.00 O ATOM 532 CB PHE A 38 -3.665 0.241 -0.062 1.00 0.00 C ATOM 533 CG PHE A 38 -2.666 -0.158 -1.111 1.00 0.00 C ATOM 534 CD1 PHE A 38 -2.394 -1.494 -1.354 1.00 0.00 C ATOM 535 CD2 PHE A 38 -2.001 0.804 -1.854 1.00 0.00 C ATOM 536 CE1 PHE A 38 -1.474 -1.864 -2.317 1.00 0.00 C ATOM 537 CE2 PHE A 38 -1.080 0.440 -2.819 1.00 0.00 C ATOM 538 CZ PHE A 38 -0.818 -0.896 -3.051 1.00 0.00 C ATOM 0 H PHE A 38 -5.651 1.580 -1.657 1.00 0.00 H new ATOM 0 HA PHE A 38 -5.239 -1.129 -0.577 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -3.561 1.307 0.141 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -3.435 -0.284 0.865 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -2.906 -2.255 -0.785 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -2.204 1.850 -1.677 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -1.269 -2.909 -2.495 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -0.566 1.199 -3.390 1.00 0.00 H new ATOM 0 HZ PHE A 38 -0.101 -1.183 -3.806 1.00 0.00 H new ATOM 548 N CYS A 39 -5.887 -0.126 1.841 1.00 0.00 N ATOM 549 CA CYS A 39 -6.723 0.240 2.978 1.00 0.00 C ATOM 550 C CYS A 39 -6.064 1.338 3.807 1.00 0.00 C ATOM 551 O CYS A 39 -4.930 1.735 3.541 1.00 0.00 O ATOM 552 CB CYS A 39 -6.993 -0.985 3.855 1.00 0.00 C ATOM 553 SG CYS A 39 -5.489 -1.766 4.523 1.00 0.00 S ATOM 0 H CYS A 39 -5.176 -0.827 2.049 1.00 0.00 H new ATOM 0 HA CYS A 39 -7.670 0.619 2.594 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -7.636 -0.690 4.685 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -7.544 -1.722 3.271 1.00 0.00 H new ATOM 558 N GLY A 40 -6.783 1.825 4.814 1.00 0.00 N ATOM 559 CA GLY A 40 -6.252 2.872 5.667 1.00 0.00 C ATOM 560 C GLY A 40 -4.984 2.450 6.382 1.00 0.00 C ATOM 561 O GLY A 40 -4.227 3.291 6.867 1.00 0.00 O ATOM 0 H GLY A 40 -7.724 1.513 5.054 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -6.049 3.758 5.066 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -7.005 3.153 6.404 1.00 0.00 H new ATOM 565 N SER A 41 -4.752 1.143 6.450 1.00 0.00 N ATOM 566 CA SER A 41 -3.569 0.610 7.116 1.00 0.00 C ATOM 567 C SER A 41 -2.465 0.310 6.106 1.00 0.00 C ATOM 568 O SER A 41 -1.282 0.301 6.447 1.00 0.00 O ATOM 569 CB SER A 41 -3.923 -0.659 7.893 1.00 0.00 C ATOM 570 OG SER A 41 -3.057 -0.838 9.000 1.00 0.00 O ATOM 0 H SER A 41 -5.368 0.434 6.052 1.00 0.00 H new ATOM 0 HA SER A 41 -3.205 1.365 7.813 1.00 0.00 H new ATOM 0 HB2 SER A 41 -4.955 -0.601 8.240 1.00 0.00 H new ATOM 0 HB3 SER A 41 -3.857 -1.524 7.233 1.00 0.00 H new ATOM 0 HG SER A 41 -3.305 -1.655 9.481 1.00 0.00 H new ATOM 576 N HIS A 42 -2.862 0.065 4.861 1.00 0.00 N ATOM 577 CA HIS A 42 -1.907 -0.235 3.800 1.00 0.00 C ATOM 578 C HIS A 42 -1.932 0.847 2.725 1.00 0.00 C ATOM 579 O HIS A 42 -1.560 0.604 1.577 1.00 0.00 O ATOM 580 CB HIS A 42 -2.217 -1.596 3.177 1.00 0.00 C ATOM 581 CG HIS A 42 -2.105 -2.736 4.142 1.00 0.00 C ATOM 582 ND1 HIS A 42 -2.824 -3.906 4.011 1.00 0.00 N ATOM 583 CD2 HIS A 42 -1.352 -2.882 5.257 1.00 0.00 C ATOM 584 CE1 HIS A 42 -2.519 -4.721 5.005 1.00 0.00 C ATOM 585 NE2 HIS A 42 -1.628 -4.123 5.776 1.00 0.00 N ATOM 0 H HIS A 42 -3.837 0.068 4.562 1.00 0.00 H new ATOM 0 HA HIS A 42 -0.910 -0.263 4.239 1.00 0.00 H new ATOM 0 HB2 HIS A 42 -3.226 -1.577 2.766 1.00 0.00 H new ATOM 0 HB3 HIS A 42 -1.536 -1.768 2.343 1.00 0.00 H new ATOM 0 HD2 HIS A 42 -0.662 -2.157 5.663 1.00 0.00 H new ATOM 0 HE1 HIS A 42 -2.928 -5.708 5.161 1.00 0.00 H new ATOM 0 HE2 HIS A 42 -1.213 -4.519 6.619 1.00 0.00 H new ATOM 593 N ARG A 43 -2.374 2.042 3.105 1.00 0.00 N ATOM 594 CA ARG A 43 -2.449 3.160 2.172 1.00 0.00 C ATOM 595 C ARG A 43 -1.057 3.705 1.863 1.00 0.00 C ATOM 596 O ARG A 43 -0.822 4.264 0.792 1.00 0.00 O ATOM 597 CB ARG A 43 -3.327 4.273 2.748 1.00 0.00 C ATOM 598 CG ARG A 43 -2.703 4.990 3.934 1.00 0.00 C ATOM 599 CD ARG A 43 -3.608 6.096 4.455 1.00 0.00 C ATOM 600 NE ARG A 43 -3.306 6.441 5.841 1.00 0.00 N ATOM 601 CZ ARG A 43 -4.182 7.005 6.665 1.00 0.00 C ATOM 602 NH1 ARG A 43 -5.408 7.285 6.245 1.00 0.00 N ATOM 603 NH2 ARG A 43 -3.833 7.290 7.914 1.00 0.00 N ATOM 0 H ARG A 43 -2.685 2.260 4.051 1.00 0.00 H new ATOM 0 HA ARG A 43 -2.893 2.798 1.245 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -3.537 5.001 1.964 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -4.283 3.848 3.053 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -2.506 4.273 4.731 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -1.742 5.412 3.641 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -3.497 6.981 3.828 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -4.648 5.780 4.378 1.00 0.00 H new ATOM 0 HE ARG A 43 -2.372 6.238 6.196 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -5.681 7.067 5.287 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -6.078 7.718 6.880 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -2.891 7.076 8.242 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -4.507 7.723 8.546 1.00 0.00 H new ATOM 617 N TYR A 44 -0.139 3.538 2.809 1.00 0.00 N ATOM 618 CA TYR A 44 1.228 4.016 2.639 1.00 0.00 C ATOM 619 C TYR A 44 1.939 3.248 1.528 1.00 0.00 C ATOM 620 O TYR A 44 1.696 2.062 1.304 1.00 0.00 O ATOM 621 CB TYR A 44 2.006 3.876 3.949 1.00 0.00 C ATOM 622 CG TYR A 44 1.490 4.767 5.056 1.00 0.00 C ATOM 623 CD1 TYR A 44 1.780 6.125 5.075 1.00 0.00 C ATOM 624 CD2 TYR A 44 0.711 4.249 6.084 1.00 0.00 C ATOM 625 CE1 TYR A 44 1.311 6.942 6.086 1.00 0.00 C ATOM 626 CE2 TYR A 44 0.236 5.058 7.098 1.00 0.00 C ATOM 627 CZ TYR A 44 0.540 6.404 7.095 1.00 0.00 C ATOM 628 OH TYR A 44 0.069 7.214 8.103 1.00 0.00 O ATOM 0 H TYR A 44 -0.317 3.076 3.701 1.00 0.00 H new ATOM 0 HA TYR A 44 1.186 5.069 2.360 1.00 0.00 H new ATOM 0 HB2 TYR A 44 1.962 2.838 4.279 1.00 0.00 H new ATOM 0 HB3 TYR A 44 3.055 4.108 3.766 1.00 0.00 H new ATOM 0 HD1 TYR A 44 2.383 6.550 4.286 1.00 0.00 H new ATOM 0 HD2 TYR A 44 0.473 3.196 6.090 1.00 0.00 H new ATOM 0 HE1 TYR A 44 1.547 7.996 6.086 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -0.370 4.640 7.888 1.00 0.00 H new ATOM 0 HH TYR A 44 -0.458 6.679 8.733 1.00 0.00 H new ATOM 638 N PRO A 45 2.840 3.940 0.816 1.00 0.00 N ATOM 639 CA PRO A 45 3.607 3.344 -0.283 1.00 0.00 C ATOM 640 C PRO A 45 4.631 2.328 0.209 1.00 0.00 C ATOM 641 O PRO A 45 4.791 1.259 -0.379 1.00 0.00 O ATOM 642 CB PRO A 45 4.309 4.547 -0.918 1.00 0.00 C ATOM 643 CG PRO A 45 4.406 5.551 0.178 1.00 0.00 C ATOM 644 CD PRO A 45 3.181 5.357 1.028 1.00 0.00 C ATOM 0 HA PRO A 45 2.969 2.792 -0.973 1.00 0.00 H new ATOM 0 HB2 PRO A 45 5.295 4.276 -1.295 1.00 0.00 H new ATOM 0 HB3 PRO A 45 3.741 4.937 -1.763 1.00 0.00 H new ATOM 0 HG2 PRO A 45 5.314 5.404 0.763 1.00 0.00 H new ATOM 0 HG3 PRO A 45 4.446 6.564 -0.223 1.00 0.00 H new ATOM 0 HD2 PRO A 45 3.383 5.569 2.078 1.00 0.00 H new ATOM 0 HD3 PRO A 45 2.369 6.016 0.720 1.00 0.00 H new ATOM 652 N GLU A 46 5.323 2.668 1.293 1.00 0.00 N ATOM 653 CA GLU A 46 6.332 1.784 1.863 1.00 0.00 C ATOM 654 C GLU A 46 5.722 0.440 2.251 1.00 0.00 C ATOM 655 O GLU A 46 6.330 -0.611 2.051 1.00 0.00 O ATOM 656 CB GLU A 46 6.979 2.435 3.087 1.00 0.00 C ATOM 657 CG GLU A 46 6.035 2.582 4.269 1.00 0.00 C ATOM 658 CD GLU A 46 6.421 3.726 5.185 1.00 0.00 C ATOM 659 OE1 GLU A 46 6.154 4.892 4.825 1.00 0.00 O ATOM 660 OE2 GLU A 46 6.991 3.456 6.263 1.00 0.00 O ATOM 0 H GLU A 46 5.203 3.549 1.793 1.00 0.00 H new ATOM 0 HA GLU A 46 7.096 1.611 1.105 1.00 0.00 H new ATOM 0 HB2 GLU A 46 7.840 1.840 3.392 1.00 0.00 H new ATOM 0 HB3 GLU A 46 7.355 3.419 2.808 1.00 0.00 H new ATOM 0 HG2 GLU A 46 5.021 2.742 3.902 1.00 0.00 H new ATOM 0 HG3 GLU A 46 6.025 1.653 4.839 1.00 0.00 H new ATOM 667 N VAL A 47 4.515 0.483 2.807 1.00 0.00 N ATOM 668 CA VAL A 47 3.821 -0.730 3.223 1.00 0.00 C ATOM 669 C VAL A 47 3.697 -1.716 2.066 1.00 0.00 C ATOM 670 O VAL A 47 4.064 -2.885 2.191 1.00 0.00 O ATOM 671 CB VAL A 47 2.416 -0.414 3.766 1.00 0.00 C ATOM 672 CG1 VAL A 47 1.699 -1.693 4.171 1.00 0.00 C ATOM 673 CG2 VAL A 47 2.503 0.552 4.939 1.00 0.00 C ATOM 0 H VAL A 47 3.998 1.345 2.980 1.00 0.00 H new ATOM 0 HA VAL A 47 4.417 -1.179 4.018 1.00 0.00 H new ATOM 0 HB VAL A 47 1.838 0.062 2.974 1.00 0.00 H new ATOM 0 HG11 VAL A 47 0.707 -1.449 4.552 1.00 0.00 H new ATOM 0 HG12 VAL A 47 1.604 -2.347 3.304 1.00 0.00 H new ATOM 0 HG13 VAL A 47 2.271 -2.201 4.947 1.00 0.00 H new ATOM 0 HG21 VAL A 47 1.501 0.764 5.310 1.00 0.00 H new ATOM 0 HG22 VAL A 47 3.098 0.105 5.735 1.00 0.00 H new ATOM 0 HG23 VAL A 47 2.973 1.480 4.612 1.00 0.00 H new ATOM 683 N HIS A 48 3.178 -1.236 0.940 1.00 0.00 N ATOM 684 CA HIS A 48 3.007 -2.075 -0.240 1.00 0.00 C ATOM 685 C HIS A 48 4.153 -1.869 -1.225 1.00 0.00 C ATOM 686 O HIS A 48 3.969 -1.967 -2.438 1.00 0.00 O ATOM 687 CB HIS A 48 1.673 -1.767 -0.921 1.00 0.00 C ATOM 688 CG HIS A 48 1.590 -0.379 -1.477 1.00 0.00 C ATOM 689 ND1 HIS A 48 0.876 0.633 -0.872 1.00 0.00 N ATOM 690 CD2 HIS A 48 2.140 0.163 -2.589 1.00 0.00 C ATOM 691 CE1 HIS A 48 0.988 1.737 -1.588 1.00 0.00 C ATOM 692 NE2 HIS A 48 1.750 1.479 -2.635 1.00 0.00 N ATOM 0 H HIS A 48 2.869 -0.271 0.820 1.00 0.00 H new ATOM 0 HA HIS A 48 3.011 -3.116 0.082 1.00 0.00 H new ATOM 0 HB2 HIS A 48 1.513 -2.483 -1.727 1.00 0.00 H new ATOM 0 HB3 HIS A 48 0.866 -1.910 -0.202 1.00 0.00 H new ATOM 0 HD1 HIS A 48 0.344 0.543 -0.006 1.00 0.00 H new ATOM 0 HD2 HIS A 48 2.768 -0.345 -3.306 1.00 0.00 H new ATOM 0 HE1 HIS A 48 0.534 2.689 -1.357 1.00 0.00 H new ATOM 700 N GLY A 49 5.338 -1.580 -0.695 1.00 0.00 N ATOM 701 CA GLY A 49 6.497 -1.363 -1.541 1.00 0.00 C ATOM 702 C GLY A 49 6.139 -0.693 -2.853 1.00 0.00 C ATOM 703 O GLY A 49 6.212 -1.312 -3.915 1.00 0.00 O ATOM 0 H GLY A 49 5.516 -1.492 0.306 1.00 0.00 H new ATOM 0 HA2 GLY A 49 7.222 -0.748 -1.008 1.00 0.00 H new ATOM 0 HA3 GLY A 49 6.979 -2.319 -1.744 1.00 0.00 H new ATOM 707 N CYS A 50 5.750 0.576 -2.781 1.00 0.00 N ATOM 708 CA CYS A 50 5.378 1.331 -3.970 1.00 0.00 C ATOM 709 C CYS A 50 6.418 1.157 -5.073 1.00 0.00 C ATOM 710 O CYS A 50 7.616 1.060 -4.803 1.00 0.00 O ATOM 711 CB CYS A 50 5.222 2.814 -3.630 1.00 0.00 C ATOM 712 SG CYS A 50 4.196 3.745 -4.814 1.00 0.00 S ATOM 0 H CYS A 50 5.684 1.103 -1.910 1.00 0.00 H new ATOM 0 HA CYS A 50 4.424 0.946 -4.331 1.00 0.00 H new ATOM 0 HB2 CYS A 50 4.783 2.904 -2.636 1.00 0.00 H new ATOM 0 HB3 CYS A 50 6.210 3.271 -3.584 1.00 0.00 H new ATOM 717 N THR A 51 5.953 1.119 -6.318 1.00 0.00 N ATOM 718 CA THR A 51 6.842 0.956 -7.461 1.00 0.00 C ATOM 719 C THR A 51 7.226 2.306 -8.055 1.00 0.00 C ATOM 720 O THR A 51 8.386 2.537 -8.398 1.00 0.00 O ATOM 721 CB THR A 51 6.192 0.092 -8.559 1.00 0.00 C ATOM 722 OG1 THR A 51 4.989 0.713 -9.023 1.00 0.00 O ATOM 723 CG2 THR A 51 5.881 -1.302 -8.036 1.00 0.00 C ATOM 0 H THR A 51 4.965 1.199 -6.560 1.00 0.00 H new ATOM 0 HA THR A 51 7.738 0.454 -7.096 1.00 0.00 H new ATOM 0 HB THR A 51 6.896 0.004 -9.386 1.00 0.00 H new ATOM 0 HG1 THR A 51 4.583 0.159 -9.722 1.00 0.00 H new ATOM 0 HG21 THR A 51 5.423 -1.894 -8.828 1.00 0.00 H new ATOM 0 HG22 THR A 51 6.804 -1.783 -7.711 1.00 0.00 H new ATOM 0 HG23 THR A 51 5.193 -1.229 -7.193 1.00 0.00 H new ATOM 731 N PHE A 52 6.247 3.196 -8.174 1.00 0.00 N ATOM 732 CA PHE A 52 6.483 4.525 -8.727 1.00 0.00 C ATOM 733 C PHE A 52 7.243 5.400 -7.734 1.00 0.00 C ATOM 734 O PHE A 52 6.734 5.726 -6.661 1.00 0.00 O ATOM 735 CB PHE A 52 5.156 5.190 -9.098 1.00 0.00 C ATOM 736 CG PHE A 52 5.321 6.508 -9.798 1.00 0.00 C ATOM 737 CD1 PHE A 52 5.889 7.589 -9.142 1.00 0.00 C ATOM 738 CD2 PHE A 52 4.909 6.667 -11.111 1.00 0.00 C ATOM 739 CE1 PHE A 52 6.043 8.804 -9.783 1.00 0.00 C ATOM 740 CE2 PHE A 52 5.061 7.879 -11.757 1.00 0.00 C ATOM 741 CZ PHE A 52 5.627 8.949 -11.092 1.00 0.00 C ATOM 0 H PHE A 52 5.282 3.021 -7.895 1.00 0.00 H new ATOM 0 HA PHE A 52 7.089 4.414 -9.626 1.00 0.00 H new ATOM 0 HB2 PHE A 52 4.588 4.516 -9.739 1.00 0.00 H new ATOM 0 HB3 PHE A 52 4.568 5.340 -8.192 1.00 0.00 H new ATOM 0 HD1 PHE A 52 6.215 7.481 -8.118 1.00 0.00 H new ATOM 0 HD2 PHE A 52 4.464 5.834 -11.636 1.00 0.00 H new ATOM 0 HE1 PHE A 52 6.488 9.638 -9.261 1.00 0.00 H new ATOM 0 HE2 PHE A 52 4.737 7.990 -12.781 1.00 0.00 H new ATOM 0 HZ PHE A 52 5.744 9.898 -11.595 1.00 0.00 H new ATOM 751 N ASP A 53 8.464 5.775 -8.099 1.00 0.00 N ATOM 752 CA ASP A 53 9.295 6.613 -7.242 1.00 0.00 C ATOM 753 C ASP A 53 9.894 7.772 -8.031 1.00 0.00 C ATOM 754 O ASP A 53 11.076 8.087 -7.890 1.00 0.00 O ATOM 755 CB ASP A 53 10.410 5.781 -6.607 1.00 0.00 C ATOM 756 CG ASP A 53 10.903 6.374 -5.302 1.00 0.00 C ATOM 757 OD1 ASP A 53 11.043 7.613 -5.229 1.00 0.00 O ATOM 758 OD2 ASP A 53 11.150 5.600 -4.353 1.00 0.00 O ATOM 0 H ASP A 53 8.900 5.512 -8.983 1.00 0.00 H new ATOM 0 HA ASP A 53 8.664 7.023 -6.453 1.00 0.00 H new ATOM 0 HB2 ASP A 53 10.047 4.769 -6.429 1.00 0.00 H new ATOM 0 HB3 ASP A 53 11.244 5.703 -7.305 1.00 0.00 H new ATOM 763 N PHE A 54 9.072 8.403 -8.863 1.00 0.00 N ATOM 764 CA PHE A 54 9.521 9.527 -9.676 1.00 0.00 C ATOM 765 C PHE A 54 8.758 10.798 -9.317 1.00 0.00 C ATOM 766 O PHE A 54 7.832 11.201 -10.020 1.00 0.00 O ATOM 767 CB PHE A 54 9.339 9.212 -11.163 1.00 0.00 C ATOM 768 CG PHE A 54 10.328 8.212 -11.690 1.00 0.00 C ATOM 769 CD1 PHE A 54 11.680 8.511 -11.730 1.00 0.00 C ATOM 770 CD2 PHE A 54 9.906 6.974 -12.144 1.00 0.00 C ATOM 771 CE1 PHE A 54 12.592 7.593 -12.215 1.00 0.00 C ATOM 772 CE2 PHE A 54 10.813 6.051 -12.630 1.00 0.00 C ATOM 773 CZ PHE A 54 12.159 6.361 -12.665 1.00 0.00 C ATOM 0 H PHE A 54 8.091 8.155 -8.992 1.00 0.00 H new ATOM 0 HA PHE A 54 10.579 9.691 -9.472 1.00 0.00 H new ATOM 0 HB2 PHE A 54 8.330 8.833 -11.325 1.00 0.00 H new ATOM 0 HB3 PHE A 54 9.428 10.135 -11.735 1.00 0.00 H new ATOM 0 HD1 PHE A 54 12.025 9.472 -11.378 1.00 0.00 H new ATOM 0 HD2 PHE A 54 8.855 6.726 -12.118 1.00 0.00 H new ATOM 0 HE1 PHE A 54 13.643 7.839 -12.242 1.00 0.00 H new ATOM 0 HE2 PHE A 54 10.470 5.089 -12.982 1.00 0.00 H new ATOM 0 HZ PHE A 54 12.871 5.642 -13.043 1.00 0.00 H new ATOM 783 N LYS A 55 9.155 11.427 -8.215 1.00 0.00 N ATOM 784 CA LYS A 55 8.511 12.653 -7.760 1.00 0.00 C ATOM 785 C LYS A 55 9.263 13.882 -8.262 1.00 0.00 C ATOM 786 O LYS A 55 10.282 14.273 -7.693 1.00 0.00 O ATOM 787 CB LYS A 55 8.436 12.678 -6.232 1.00 0.00 C ATOM 788 CG LYS A 55 7.999 14.018 -5.665 1.00 0.00 C ATOM 789 CD LYS A 55 6.487 14.109 -5.552 1.00 0.00 C ATOM 790 CE LYS A 55 5.998 13.618 -4.198 1.00 0.00 C ATOM 791 NZ LYS A 55 6.163 12.145 -4.050 1.00 0.00 N ATOM 0 H LYS A 55 9.920 11.107 -7.621 1.00 0.00 H new ATOM 0 HA LYS A 55 7.500 12.675 -8.168 1.00 0.00 H new ATOM 0 HB2 LYS A 55 7.741 11.908 -5.898 1.00 0.00 H new ATOM 0 HB3 LYS A 55 9.414 12.422 -5.825 1.00 0.00 H new ATOM 0 HG2 LYS A 55 8.448 14.162 -4.682 1.00 0.00 H new ATOM 0 HG3 LYS A 55 8.366 14.821 -6.304 1.00 0.00 H new ATOM 0 HD2 LYS A 55 6.172 15.142 -5.701 1.00 0.00 H new ATOM 0 HD3 LYS A 55 6.026 13.517 -6.343 1.00 0.00 H new ATOM 0 HE2 LYS A 55 6.549 14.127 -3.407 1.00 0.00 H new ATOM 0 HE3 LYS A 55 4.947 13.880 -4.074 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 5.586 11.809 -3.252 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 5.855 11.672 -4.923 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 7.163 11.924 -3.871 1.00 0.00 H new ATOM 805 N SER A 56 8.754 14.487 -9.330 1.00 0.00 N ATOM 806 CA SER A 56 9.379 15.670 -9.910 1.00 0.00 C ATOM 807 C SER A 56 9.556 16.761 -8.859 1.00 0.00 C ATOM 808 O SER A 56 10.512 17.534 -8.905 1.00 0.00 O ATOM 809 CB SER A 56 8.539 16.198 -11.074 1.00 0.00 C ATOM 810 OG SER A 56 7.180 16.339 -10.700 1.00 0.00 O ATOM 0 H SER A 56 7.910 14.177 -9.812 1.00 0.00 H new ATOM 0 HA SER A 56 10.363 15.385 -10.282 1.00 0.00 H new ATOM 0 HB2 SER A 56 8.931 17.161 -11.402 1.00 0.00 H new ATOM 0 HB3 SER A 56 8.617 15.517 -11.921 1.00 0.00 H new ATOM 0 HG SER A 56 6.665 16.680 -11.461 1.00 0.00 H new ATOM 816 N ALA A 57 8.625 16.817 -7.911 1.00 0.00 N ATOM 817 CA ALA A 57 8.678 17.812 -6.847 1.00 0.00 C ATOM 818 C ALA A 57 9.851 17.551 -5.909 1.00 0.00 C ATOM 819 O ALA A 57 9.872 16.555 -5.188 1.00 0.00 O ATOM 820 CB ALA A 57 7.370 17.823 -6.070 1.00 0.00 C ATOM 0 H ALA A 57 7.826 16.185 -7.859 1.00 0.00 H new ATOM 0 HA ALA A 57 8.824 18.790 -7.305 1.00 0.00 H new ATOM 0 HB1 ALA A 57 7.423 18.571 -5.278 1.00 0.00 H new ATOM 0 HB2 ALA A 57 6.548 18.066 -6.744 1.00 0.00 H new ATOM 0 HB3 ALA A 57 7.200 16.840 -5.630 1.00 0.00 H new ATOM 826 N GLY A 58 10.828 18.453 -5.925 1.00 0.00 N ATOM 827 CA GLY A 58 11.992 18.301 -5.071 1.00 0.00 C ATOM 828 C GLY A 58 12.189 19.484 -4.144 1.00 0.00 C ATOM 829 O GLY A 58 11.290 20.308 -3.978 1.00 0.00 O ATOM 0 H GLY A 58 10.834 19.286 -6.514 1.00 0.00 H new ATOM 0 HA2 GLY A 58 11.888 17.392 -4.478 1.00 0.00 H new ATOM 0 HA3 GLY A 58 12.880 18.177 -5.691 1.00 0.00 H new ATOM 833 N SER A 59 13.368 19.567 -3.536 1.00 0.00 N ATOM 834 CA SER A 59 13.679 20.654 -2.615 1.00 0.00 C ATOM 835 C SER A 59 13.051 21.962 -3.088 1.00 0.00 C ATOM 836 O SER A 59 13.006 22.246 -4.284 1.00 0.00 O ATOM 837 CB SER A 59 15.194 20.821 -2.482 1.00 0.00 C ATOM 838 OG SER A 59 15.788 21.097 -3.739 1.00 0.00 O ATOM 0 H SER A 59 14.124 18.894 -3.665 1.00 0.00 H new ATOM 0 HA SER A 59 13.262 20.402 -1.640 1.00 0.00 H new ATOM 0 HB2 SER A 59 15.414 21.631 -1.786 1.00 0.00 H new ATOM 0 HB3 SER A 59 15.628 19.913 -2.062 1.00 0.00 H new ATOM 0 HG SER A 59 16.756 21.201 -3.628 1.00 0.00 H new ATOM 844 N GLY A 60 12.566 22.756 -2.138 1.00 0.00 N ATOM 845 CA GLY A 60 11.947 24.025 -2.476 1.00 0.00 C ATOM 846 C GLY A 60 12.121 25.063 -1.386 1.00 0.00 C ATOM 847 O GLY A 60 11.277 25.214 -0.502 1.00 0.00 O ATOM 0 H GLY A 60 12.591 22.543 -1.141 1.00 0.00 H new ATOM 0 HA2 GLY A 60 12.379 24.401 -3.404 1.00 0.00 H new ATOM 0 HA3 GLY A 60 10.884 23.870 -2.659 1.00 0.00 H new ATOM 851 N PRO A 61 13.240 25.801 -1.439 1.00 0.00 N ATOM 852 CA PRO A 61 13.549 26.843 -0.455 1.00 0.00 C ATOM 853 C PRO A 61 12.629 28.052 -0.583 1.00 0.00 C ATOM 854 O PRO A 61 12.823 28.902 -1.452 1.00 0.00 O ATOM 855 CB PRO A 61 14.992 27.230 -0.790 1.00 0.00 C ATOM 856 CG PRO A 61 15.152 26.884 -2.230 1.00 0.00 C ATOM 857 CD PRO A 61 14.290 25.675 -2.464 1.00 0.00 C ATOM 0 HA PRO A 61 13.414 26.491 0.568 1.00 0.00 H new ATOM 0 HB2 PRO A 61 15.168 28.292 -0.616 1.00 0.00 H new ATOM 0 HB3 PRO A 61 15.703 26.683 -0.170 1.00 0.00 H new ATOM 0 HG2 PRO A 61 14.843 27.713 -2.867 1.00 0.00 H new ATOM 0 HG3 PRO A 61 16.195 26.672 -2.467 1.00 0.00 H new ATOM 0 HD2 PRO A 61 13.871 25.669 -3.470 1.00 0.00 H new ATOM 0 HD3 PRO A 61 14.855 24.750 -2.349 1.00 0.00 H new ATOM 865 N SER A 62 11.628 28.123 0.289 1.00 0.00 N ATOM 866 CA SER A 62 10.676 29.227 0.271 1.00 0.00 C ATOM 867 C SER A 62 10.476 29.795 1.673 1.00 0.00 C ATOM 868 O SER A 62 9.715 29.250 2.473 1.00 0.00 O ATOM 869 CB SER A 62 9.335 28.763 -0.300 1.00 0.00 C ATOM 870 OG SER A 62 8.400 29.827 -0.335 1.00 0.00 O ATOM 0 H SER A 62 11.456 27.429 1.016 1.00 0.00 H new ATOM 0 HA SER A 62 11.081 30.013 -0.366 1.00 0.00 H new ATOM 0 HB2 SER A 62 9.481 28.370 -1.306 1.00 0.00 H new ATOM 0 HB3 SER A 62 8.940 27.948 0.307 1.00 0.00 H new ATOM 0 HG SER A 62 7.552 29.505 -0.705 1.00 0.00 H new ATOM 876 N SER A 63 11.165 30.894 1.964 1.00 0.00 N ATOM 877 CA SER A 63 11.067 31.534 3.270 1.00 0.00 C ATOM 878 C SER A 63 9.892 32.507 3.311 1.00 0.00 C ATOM 879 O SER A 63 9.688 33.290 2.384 1.00 0.00 O ATOM 880 CB SER A 63 12.366 32.272 3.599 1.00 0.00 C ATOM 881 OG SER A 63 12.494 33.451 2.823 1.00 0.00 O ATOM 0 H SER A 63 11.797 31.359 1.313 1.00 0.00 H new ATOM 0 HA SER A 63 10.900 30.757 4.016 1.00 0.00 H new ATOM 0 HB2 SER A 63 12.385 32.527 4.659 1.00 0.00 H new ATOM 0 HB3 SER A 63 13.217 31.617 3.414 1.00 0.00 H new ATOM 0 HG SER A 63 13.331 33.905 3.053 1.00 0.00 H new ATOM 887 N GLY A 64 9.123 32.451 4.394 1.00 0.00 N ATOM 888 CA GLY A 64 7.978 33.331 4.537 1.00 0.00 C ATOM 889 C GLY A 64 7.022 32.868 5.618 1.00 0.00 C ATOM 890 O GLY A 64 6.724 33.643 6.526 1.00 0.00 O ATOM 0 H GLY A 64 9.273 31.812 5.175 1.00 0.00 H new ATOM 0 HA2 GLY A 64 8.324 34.338 4.770 1.00 0.00 H new ATOM 0 HA3 GLY A 64 7.447 33.388 3.587 1.00 0.00 H new TER 894 GLY A 64 HETATM 895 ZN ZN A 201 -5.024 -3.680 3.278 1.00 0.00 ZN HETATM 896 ZN ZN A 401 2.071 2.827 -4.541 1.00 0.00 ZN