USER MOD reduce.3.24.130724 H: found=0, std=0, add=310, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 307 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 13 TYR OH : rot 30:sc= 0 USER MOD Set 1.2: A 24 LYS NZ :NH3+ -120:sc= -1.91! (180deg=-4.1!) USER MOD Single : A 1 GLY N :NH3+ -117:sc= 0.0823 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -153:sc= -0.133 (180deg=-0.648) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -118:sc= 0 (180deg=-1.41) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.607 K(o=-0.61,f=-4.3!) USER MOD Single : A 29 HIS : no HD1:sc= -1.18 K(o=-1.2,f=-0.32) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 THR OG1 : rot -55:sc= 0.369 USER MOD Single : A 39 ASN : amide:sc= 0 X(o=0,f=-0.023) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -32.371 23.963 0.105 1.00 0.00 N ATOM 2 CA GLY A 1 -31.315 24.786 -0.456 1.00 0.00 C ATOM 3 C GLY A 1 -30.334 23.984 -1.288 1.00 0.00 C ATOM 4 O GLY A 1 -30.358 22.753 -1.272 1.00 0.00 O ATOM 0 H1 GLY A 1 -33.289 24.267 -0.279 1.00 0.00 H new ATOM 0 H2 GLY A 1 -32.204 22.967 -0.144 1.00 0.00 H new ATOM 0 H3 GLY A 1 -32.378 24.065 1.140 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -31.757 25.567 -1.074 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -30.779 25.284 0.352 1.00 0.00 H new ATOM 8 N SER A 2 -29.470 24.682 -2.018 1.00 0.00 N ATOM 9 CA SER A 2 -28.480 24.026 -2.864 1.00 0.00 C ATOM 10 C SER A 2 -27.080 24.560 -2.576 1.00 0.00 C ATOM 11 O SER A 2 -26.716 25.649 -3.019 1.00 0.00 O ATOM 12 CB SER A 2 -28.824 24.234 -4.341 1.00 0.00 C ATOM 13 OG SER A 2 -29.793 23.296 -4.776 1.00 0.00 O ATOM 0 H SER A 2 -29.436 25.701 -2.041 1.00 0.00 H new ATOM 0 HA SER A 2 -28.496 22.959 -2.641 1.00 0.00 H new ATOM 0 HB2 SER A 2 -29.200 25.246 -4.491 1.00 0.00 H new ATOM 0 HB3 SER A 2 -27.922 24.136 -4.945 1.00 0.00 H new ATOM 0 HG SER A 2 -29.997 23.451 -5.722 1.00 0.00 H new ATOM 19 N SER A 3 -26.300 23.784 -1.830 1.00 0.00 N ATOM 20 CA SER A 3 -24.941 24.179 -1.479 1.00 0.00 C ATOM 21 C SER A 3 -24.020 22.965 -1.424 1.00 0.00 C ATOM 22 O SER A 3 -24.225 22.051 -0.626 1.00 0.00 O ATOM 23 CB SER A 3 -24.930 24.903 -0.131 1.00 0.00 C ATOM 24 OG SER A 3 -23.788 25.732 -0.007 1.00 0.00 O ATOM 0 H SER A 3 -26.586 22.879 -1.457 1.00 0.00 H new ATOM 0 HA SER A 3 -24.575 24.856 -2.250 1.00 0.00 H new ATOM 0 HB2 SER A 3 -25.833 25.505 -0.031 1.00 0.00 H new ATOM 0 HB3 SER A 3 -24.943 24.172 0.678 1.00 0.00 H new ATOM 0 HG SER A 3 -23.805 26.185 0.862 1.00 0.00 H new ATOM 30 N GLY A 4 -23.002 22.962 -2.280 1.00 0.00 N ATOM 31 CA GLY A 4 -22.063 21.856 -2.313 1.00 0.00 C ATOM 32 C GLY A 4 -20.827 22.119 -1.477 1.00 0.00 C ATOM 33 O GLY A 4 -20.750 23.123 -0.769 1.00 0.00 O ATOM 0 H GLY A 4 -22.811 23.706 -2.951 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -22.557 20.954 -1.952 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -21.766 21.666 -3.345 1.00 0.00 H new ATOM 37 N SER A 5 -19.856 21.215 -1.558 1.00 0.00 N ATOM 38 CA SER A 5 -18.619 21.351 -0.799 1.00 0.00 C ATOM 39 C SER A 5 -17.444 20.745 -1.560 1.00 0.00 C ATOM 40 O SER A 5 -17.480 19.578 -1.953 1.00 0.00 O ATOM 41 CB SER A 5 -18.757 20.678 0.568 1.00 0.00 C ATOM 42 OG SER A 5 -17.536 20.723 1.285 1.00 0.00 O ATOM 0 H SER A 5 -19.902 20.380 -2.142 1.00 0.00 H new ATOM 0 HA SER A 5 -18.426 22.414 -0.655 1.00 0.00 H new ATOM 0 HB2 SER A 5 -19.539 21.174 1.144 1.00 0.00 H new ATOM 0 HB3 SER A 5 -19.067 19.641 0.437 1.00 0.00 H new ATOM 0 HG SER A 5 -17.652 20.288 2.155 1.00 0.00 H new ATOM 48 N SER A 6 -16.403 21.545 -1.766 1.00 0.00 N ATOM 49 CA SER A 6 -15.218 21.090 -2.484 1.00 0.00 C ATOM 50 C SER A 6 -14.060 20.846 -1.521 1.00 0.00 C ATOM 51 O SER A 6 -13.276 21.750 -1.234 1.00 0.00 O ATOM 52 CB SER A 6 -14.810 22.118 -3.541 1.00 0.00 C ATOM 53 OG SER A 6 -15.900 22.439 -4.388 1.00 0.00 O ATOM 0 H SER A 6 -16.356 22.512 -1.446 1.00 0.00 H new ATOM 0 HA SER A 6 -15.461 20.149 -2.978 1.00 0.00 H new ATOM 0 HB2 SER A 6 -14.447 23.022 -3.052 1.00 0.00 H new ATOM 0 HB3 SER A 6 -13.986 21.725 -4.137 1.00 0.00 H new ATOM 0 HG SER A 6 -15.614 23.099 -5.054 1.00 0.00 H new ATOM 59 N GLY A 7 -13.960 19.617 -1.025 1.00 0.00 N ATOM 60 CA GLY A 7 -12.895 19.274 -0.100 1.00 0.00 C ATOM 61 C GLY A 7 -12.721 17.777 0.055 1.00 0.00 C ATOM 62 O GLY A 7 -13.502 17.120 0.745 1.00 0.00 O ATOM 0 H GLY A 7 -14.597 18.852 -1.247 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -11.960 19.711 -0.450 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -13.108 19.715 0.874 1.00 0.00 H new ATOM 66 N THR A 8 -11.693 17.232 -0.590 1.00 0.00 N ATOM 67 CA THR A 8 -11.420 15.802 -0.523 1.00 0.00 C ATOM 68 C THR A 8 -9.968 15.537 -0.141 1.00 0.00 C ATOM 69 O THR A 8 -9.083 16.341 -0.430 1.00 0.00 O ATOM 70 CB THR A 8 -11.720 15.110 -1.866 1.00 0.00 C ATOM 71 OG1 THR A 8 -13.080 15.348 -2.246 1.00 0.00 O ATOM 72 CG2 THR A 8 -11.471 13.612 -1.770 1.00 0.00 C ATOM 0 H THR A 8 -11.036 17.760 -1.165 1.00 0.00 H new ATOM 0 HA THR A 8 -12.076 15.390 0.244 1.00 0.00 H new ATOM 0 HB THR A 8 -11.053 15.526 -2.621 1.00 0.00 H new ATOM 0 HG1 THR A 8 -13.263 14.906 -3.102 1.00 0.00 H new ATOM 0 HG21 THR A 8 -11.690 13.145 -2.730 1.00 0.00 H new ATOM 0 HG22 THR A 8 -10.428 13.433 -1.508 1.00 0.00 H new ATOM 0 HG23 THR A 8 -12.117 13.184 -1.003 1.00 0.00 H new ATOM 80 N GLY A 9 -9.730 14.403 0.510 1.00 0.00 N ATOM 81 CA GLY A 9 -8.383 14.052 0.920 1.00 0.00 C ATOM 82 C GLY A 9 -7.459 13.823 -0.259 1.00 0.00 C ATOM 83 O GLY A 9 -7.446 12.741 -0.844 1.00 0.00 O ATOM 0 H GLY A 9 -10.446 13.721 0.761 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -7.978 14.847 1.546 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -8.416 13.151 1.532 1.00 0.00 H new ATOM 87 N GLU A 10 -6.685 14.846 -0.609 1.00 0.00 N ATOM 88 CA GLU A 10 -5.755 14.751 -1.729 1.00 0.00 C ATOM 89 C GLU A 10 -4.341 14.454 -1.238 1.00 0.00 C ATOM 90 O GLU A 10 -3.532 15.364 -1.052 1.00 0.00 O ATOM 91 CB GLU A 10 -5.764 16.049 -2.539 1.00 0.00 C ATOM 92 CG GLU A 10 -7.081 16.316 -3.247 1.00 0.00 C ATOM 93 CD GLU A 10 -7.289 17.785 -3.559 1.00 0.00 C ATOM 94 OE1 GLU A 10 -6.474 18.353 -4.316 1.00 0.00 O ATOM 95 OE2 GLU A 10 -8.268 18.367 -3.046 1.00 0.00 O ATOM 0 H GLU A 10 -6.683 15.749 -0.134 1.00 0.00 H new ATOM 0 HA GLU A 10 -6.079 13.930 -2.369 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -5.543 16.884 -1.874 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -4.965 16.011 -3.279 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -7.113 15.744 -4.174 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -7.902 15.961 -2.624 1.00 0.00 H new ATOM 102 N LYS A 11 -4.050 13.175 -1.030 1.00 0.00 N ATOM 103 CA LYS A 11 -2.734 12.755 -0.562 1.00 0.00 C ATOM 104 C LYS A 11 -2.009 11.944 -1.631 1.00 0.00 C ATOM 105 O LYS A 11 -2.625 11.336 -2.507 1.00 0.00 O ATOM 106 CB LYS A 11 -2.866 11.928 0.719 1.00 0.00 C ATOM 107 CG LYS A 11 -3.073 12.769 1.967 1.00 0.00 C ATOM 108 CD LYS A 11 -4.509 13.252 2.081 1.00 0.00 C ATOM 109 CE LYS A 11 -4.871 13.589 3.519 1.00 0.00 C ATOM 110 NZ LYS A 11 -4.813 12.391 4.401 1.00 0.00 N ATOM 0 H LYS A 11 -4.708 12.410 -1.178 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.148 13.650 -0.351 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.704 11.239 0.612 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.969 11.322 0.844 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.814 12.183 2.849 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.400 13.626 1.945 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.649 14.132 1.454 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.184 12.483 1.706 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -4.189 14.351 3.896 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.874 14.015 3.551 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -5.465 12.517 5.201 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.089 11.547 3.859 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -3.844 12.271 4.760 1.00 0.00 H new ATOM 124 N PRO A 12 -0.670 11.932 -1.560 1.00 0.00 N ATOM 125 CA PRO A 12 0.167 11.198 -2.513 1.00 0.00 C ATOM 126 C PRO A 12 0.047 9.687 -2.345 1.00 0.00 C ATOM 127 O PRO A 12 -0.883 9.195 -1.706 1.00 0.00 O ATOM 128 CB PRO A 12 1.585 11.663 -2.171 1.00 0.00 C ATOM 129 CG PRO A 12 1.513 12.079 -0.742 1.00 0.00 C ATOM 130 CD PRO A 12 0.130 12.635 -0.542 1.00 0.00 C ATOM 0 HA PRO A 12 -0.123 11.393 -3.545 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.310 10.861 -2.314 1.00 0.00 H new ATOM 0 HB3 PRO A 12 1.895 12.491 -2.809 1.00 0.00 H new ATOM 0 HG2 PRO A 12 1.693 11.232 -0.080 1.00 0.00 H new ATOM 0 HG3 PRO A 12 2.271 12.828 -0.515 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -0.240 12.440 0.465 1.00 0.00 H new ATOM 0 HD3 PRO A 12 0.106 13.715 -0.687 1.00 0.00 H new ATOM 138 N TYR A 13 0.994 8.955 -2.922 1.00 0.00 N ATOM 139 CA TYR A 13 0.993 7.500 -2.838 1.00 0.00 C ATOM 140 C TYR A 13 -0.424 6.948 -2.965 1.00 0.00 C ATOM 141 O TYR A 13 -0.835 6.083 -2.193 1.00 0.00 O ATOM 142 CB TYR A 13 1.614 7.044 -1.517 1.00 0.00 C ATOM 143 CG TYR A 13 3.038 7.512 -1.323 1.00 0.00 C ATOM 144 CD1 TYR A 13 3.313 8.774 -0.811 1.00 0.00 C ATOM 145 CD2 TYR A 13 4.110 6.691 -1.652 1.00 0.00 C ATOM 146 CE1 TYR A 13 4.613 9.205 -0.634 1.00 0.00 C ATOM 147 CE2 TYR A 13 5.414 7.114 -1.477 1.00 0.00 C ATOM 148 CZ TYR A 13 5.660 8.372 -0.968 1.00 0.00 C ATOM 149 OH TYR A 13 6.957 8.797 -0.791 1.00 0.00 O ATOM 0 H TYR A 13 1.772 9.346 -3.453 1.00 0.00 H new ATOM 0 HA TYR A 13 1.589 7.113 -3.664 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.004 7.413 -0.692 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.589 5.955 -1.470 1.00 0.00 H new ATOM 0 HD1 TYR A 13 2.496 9.429 -0.547 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.921 5.706 -2.051 1.00 0.00 H new ATOM 0 HE1 TYR A 13 4.809 10.190 -0.236 1.00 0.00 H new ATOM 0 HE2 TYR A 13 6.236 6.463 -1.737 1.00 0.00 H new ATOM 0 HH TYR A 13 6.996 9.424 -0.039 1.00 0.00 H new ATOM 159 N GLU A 14 -1.164 7.455 -3.945 1.00 0.00 N ATOM 160 CA GLU A 14 -2.535 7.014 -4.174 1.00 0.00 C ATOM 161 C GLU A 14 -2.561 5.620 -4.793 1.00 0.00 C ATOM 162 O GLU A 14 -2.045 5.406 -5.891 1.00 0.00 O ATOM 163 CB GLU A 14 -3.268 8.002 -5.083 1.00 0.00 C ATOM 164 CG GLU A 14 -4.773 8.020 -4.875 1.00 0.00 C ATOM 165 CD GLU A 14 -5.436 9.223 -5.516 1.00 0.00 C ATOM 166 OE1 GLU A 14 -4.911 9.718 -6.535 1.00 0.00 O ATOM 167 OE2 GLU A 14 -6.481 9.670 -4.998 1.00 0.00 O ATOM 0 H GLU A 14 -0.838 8.172 -4.593 1.00 0.00 H new ATOM 0 HA GLU A 14 -3.043 6.975 -3.210 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -2.874 9.003 -4.910 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -3.056 7.752 -6.123 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -5.204 7.109 -5.289 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -4.988 8.018 -3.806 1.00 0.00 H new ATOM 174 N CYS A 15 -3.165 4.674 -4.082 1.00 0.00 N ATOM 175 CA CYS A 15 -3.259 3.299 -4.560 1.00 0.00 C ATOM 176 C CYS A 15 -4.017 3.234 -5.883 1.00 0.00 C ATOM 177 O CYS A 15 -5.194 3.586 -5.954 1.00 0.00 O ATOM 178 CB CYS A 15 -3.955 2.422 -3.517 1.00 0.00 C ATOM 179 SG CYS A 15 -3.734 0.633 -3.785 1.00 0.00 S ATOM 0 H CYS A 15 -3.597 4.834 -3.172 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.248 2.926 -4.722 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.575 2.680 -2.529 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -5.021 2.650 -3.519 1.00 0.00 H new ATOM 184 N SER A 16 -3.332 2.781 -6.928 1.00 0.00 N ATOM 185 CA SER A 16 -3.938 2.672 -8.250 1.00 0.00 C ATOM 186 C SER A 16 -4.694 1.355 -8.394 1.00 0.00 C ATOM 187 O SER A 16 -4.804 0.807 -9.491 1.00 0.00 O ATOM 188 CB SER A 16 -2.866 2.780 -9.336 1.00 0.00 C ATOM 189 OG SER A 16 -3.416 3.267 -10.548 1.00 0.00 O ATOM 0 H SER A 16 -2.357 2.484 -6.885 1.00 0.00 H new ATOM 0 HA SER A 16 -4.647 3.492 -8.367 1.00 0.00 H new ATOM 0 HB2 SER A 16 -2.070 3.445 -9.001 1.00 0.00 H new ATOM 0 HB3 SER A 16 -2.415 1.802 -9.505 1.00 0.00 H new ATOM 0 HG SER A 16 -2.711 3.328 -11.226 1.00 0.00 H new ATOM 195 N ASP A 17 -5.212 0.852 -7.279 1.00 0.00 N ATOM 196 CA ASP A 17 -5.959 -0.401 -7.280 1.00 0.00 C ATOM 197 C ASP A 17 -7.343 -0.209 -6.668 1.00 0.00 C ATOM 198 O ASP A 17 -8.325 -0.788 -7.133 1.00 0.00 O ATOM 199 CB ASP A 17 -5.191 -1.477 -6.510 1.00 0.00 C ATOM 200 CG ASP A 17 -4.262 -2.275 -7.403 1.00 0.00 C ATOM 201 OD1 ASP A 17 -4.531 -2.355 -8.620 1.00 0.00 O ATOM 202 OD2 ASP A 17 -3.264 -2.819 -6.884 1.00 0.00 O ATOM 0 H ASP A 17 -5.129 1.292 -6.363 1.00 0.00 H new ATOM 0 HA ASP A 17 -6.081 -0.723 -8.314 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -4.612 -1.007 -5.715 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -5.900 -2.153 -6.031 1.00 0.00 H new ATOM 207 N CYS A 18 -7.413 0.607 -5.621 1.00 0.00 N ATOM 208 CA CYS A 18 -8.676 0.875 -4.943 1.00 0.00 C ATOM 209 C CYS A 18 -8.937 2.376 -4.853 1.00 0.00 C ATOM 210 O CYS A 18 -10.046 2.840 -5.115 1.00 0.00 O ATOM 211 CB CYS A 18 -8.666 0.262 -3.541 1.00 0.00 C ATOM 212 SG CYS A 18 -7.319 0.869 -2.475 1.00 0.00 S ATOM 0 H CYS A 18 -6.610 1.094 -5.224 1.00 0.00 H new ATOM 0 HA CYS A 18 -9.477 0.419 -5.525 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -9.620 0.471 -3.058 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -8.585 -0.821 -3.630 1.00 0.00 H new ATOM 217 N GLY A 19 -7.907 3.129 -4.480 1.00 0.00 N ATOM 218 CA GLY A 19 -8.045 4.569 -4.362 1.00 0.00 C ATOM 219 C GLY A 19 -7.378 5.115 -3.115 1.00 0.00 C ATOM 220 O GLY A 19 -7.000 6.286 -3.066 1.00 0.00 O ATOM 0 H GLY A 19 -6.979 2.768 -4.257 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -7.611 5.046 -5.241 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -9.103 4.830 -4.348 1.00 0.00 H new ATOM 224 N LYS A 20 -7.232 4.266 -2.104 1.00 0.00 N ATOM 225 CA LYS A 20 -6.607 4.668 -0.850 1.00 0.00 C ATOM 226 C LYS A 20 -5.446 5.624 -1.104 1.00 0.00 C ATOM 227 O LYS A 20 -4.850 5.621 -2.181 1.00 0.00 O ATOM 228 CB LYS A 20 -6.111 3.439 -0.085 1.00 0.00 C ATOM 229 CG LYS A 20 -6.068 3.635 1.420 1.00 0.00 C ATOM 230 CD LYS A 20 -6.131 2.308 2.157 1.00 0.00 C ATOM 231 CE LYS A 20 -7.569 1.865 2.385 1.00 0.00 C ATOM 232 NZ LYS A 20 -7.649 0.440 2.813 1.00 0.00 N ATOM 0 H LYS A 20 -7.539 3.293 -2.129 1.00 0.00 H new ATOM 0 HA LYS A 20 -7.356 5.184 -0.249 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -6.759 2.593 -0.314 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -5.113 3.181 -0.438 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.153 4.161 1.693 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -6.902 4.264 1.730 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -5.601 1.547 1.584 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -5.621 2.398 3.116 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -8.028 2.499 3.144 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -8.141 2.001 1.467 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -8.182 -0.105 2.106 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -6.689 0.049 2.900 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -8.132 0.380 3.732 1.00 0.00 H new ATOM 246 N SER A 21 -5.128 6.441 -0.104 1.00 0.00 N ATOM 247 CA SER A 21 -4.039 7.404 -0.221 1.00 0.00 C ATOM 248 C SER A 21 -3.096 7.305 0.975 1.00 0.00 C ATOM 249 O SER A 21 -3.499 6.901 2.066 1.00 0.00 O ATOM 250 CB SER A 21 -4.596 8.825 -0.329 1.00 0.00 C ATOM 251 OG SER A 21 -5.392 9.148 0.797 1.00 0.00 O ATOM 0 H SER A 21 -5.609 6.455 0.795 1.00 0.00 H new ATOM 0 HA SER A 21 -3.477 7.172 -1.126 1.00 0.00 H new ATOM 0 HB2 SER A 21 -3.774 9.536 -0.413 1.00 0.00 H new ATOM 0 HB3 SER A 21 -5.191 8.917 -1.237 1.00 0.00 H new ATOM 0 HG SER A 21 -5.734 10.062 0.704 1.00 0.00 H new ATOM 257 N PHE A 22 -1.839 7.678 0.761 1.00 0.00 N ATOM 258 CA PHE A 22 -0.837 7.632 1.820 1.00 0.00 C ATOM 259 C PHE A 22 0.199 8.736 1.637 1.00 0.00 C ATOM 260 O PHE A 22 0.457 9.181 0.518 1.00 0.00 O ATOM 261 CB PHE A 22 -0.147 6.266 1.838 1.00 0.00 C ATOM 262 CG PHE A 22 -1.102 5.112 1.942 1.00 0.00 C ATOM 263 CD1 PHE A 22 -1.543 4.670 3.179 1.00 0.00 C ATOM 264 CD2 PHE A 22 -1.559 4.469 0.804 1.00 0.00 C ATOM 265 CE1 PHE A 22 -2.422 3.609 3.279 1.00 0.00 C ATOM 266 CE2 PHE A 22 -2.439 3.407 0.897 1.00 0.00 C ATOM 267 CZ PHE A 22 -2.870 2.976 2.137 1.00 0.00 C ATOM 0 H PHE A 22 -1.490 8.016 -0.136 1.00 0.00 H new ATOM 0 HA PHE A 22 -1.343 7.788 2.773 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.446 6.156 0.930 1.00 0.00 H new ATOM 0 HB3 PHE A 22 0.547 6.230 2.678 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.195 5.161 4.076 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.224 4.801 -0.168 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.758 3.275 4.249 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.789 2.915 0.002 1.00 0.00 H new ATOM 0 HZ PHE A 22 -3.556 2.145 2.213 1.00 0.00 H new ATOM 277 N ILE A 23 0.789 9.175 2.744 1.00 0.00 N ATOM 278 CA ILE A 23 1.797 10.227 2.707 1.00 0.00 C ATOM 279 C ILE A 23 3.195 9.642 2.535 1.00 0.00 C ATOM 280 O ILE A 23 4.036 10.209 1.836 1.00 0.00 O ATOM 281 CB ILE A 23 1.765 11.083 3.986 1.00 0.00 C ATOM 282 CG1 ILE A 23 0.388 11.727 4.161 1.00 0.00 C ATOM 283 CG2 ILE A 23 2.851 12.148 3.938 1.00 0.00 C ATOM 284 CD1 ILE A 23 -0.150 12.355 2.895 1.00 0.00 C ATOM 0 H ILE A 23 0.586 8.818 3.678 1.00 0.00 H new ATOM 0 HA ILE A 23 1.562 10.859 1.851 1.00 0.00 H new ATOM 0 HB ILE A 23 1.955 10.436 4.843 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -0.316 10.971 4.510 1.00 0.00 H new ATOM 0 HG13 ILE A 23 0.448 12.489 4.938 1.00 0.00 H new ATOM 0 HG21 ILE A 23 2.816 12.745 4.849 1.00 0.00 H new ATOM 0 HG22 ILE A 23 3.827 11.669 3.856 1.00 0.00 H new ATOM 0 HG23 ILE A 23 2.690 12.794 3.075 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -1.129 12.792 3.093 1.00 0.00 H new ATOM 0 HD12 ILE A 23 0.533 13.134 2.556 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -0.243 11.593 2.122 1.00 0.00 H new ATOM 296 N LYS A 24 3.438 8.504 3.176 1.00 0.00 N ATOM 297 CA LYS A 24 4.733 7.839 3.092 1.00 0.00 C ATOM 298 C LYS A 24 4.660 6.620 2.178 1.00 0.00 C ATOM 299 O LYS A 24 3.601 6.015 2.015 1.00 0.00 O ATOM 300 CB LYS A 24 5.203 7.417 4.486 1.00 0.00 C ATOM 301 CG LYS A 24 5.465 8.587 5.419 1.00 0.00 C ATOM 302 CD LYS A 24 6.910 9.050 5.341 1.00 0.00 C ATOM 303 CE LYS A 24 7.215 9.702 4.001 1.00 0.00 C ATOM 304 NZ LYS A 24 7.707 8.713 3.002 1.00 0.00 N ATOM 0 H LYS A 24 2.754 8.022 3.760 1.00 0.00 H new ATOM 0 HA LYS A 24 5.450 8.544 2.671 1.00 0.00 H new ATOM 0 HB2 LYS A 24 4.450 6.768 4.933 1.00 0.00 H new ATOM 0 HB3 LYS A 24 6.115 6.828 4.390 1.00 0.00 H new ATOM 0 HG2 LYS A 24 4.803 9.414 5.162 1.00 0.00 H new ATOM 0 HG3 LYS A 24 5.230 8.297 6.443 1.00 0.00 H new ATOM 0 HD2 LYS A 24 7.110 9.758 6.145 1.00 0.00 H new ATOM 0 HD3 LYS A 24 7.574 8.199 5.492 1.00 0.00 H new ATOM 0 HE2 LYS A 24 6.316 10.187 3.620 1.00 0.00 H new ATOM 0 HE3 LYS A 24 7.964 10.482 4.139 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 8.661 8.983 2.687 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 7.740 7.768 3.436 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 7.064 8.696 2.184 1.00 0.00 H new ATOM 318 N LYS A 25 5.794 6.263 1.585 1.00 0.00 N ATOM 319 CA LYS A 25 5.861 5.114 0.689 1.00 0.00 C ATOM 320 C LYS A 25 5.572 3.820 1.442 1.00 0.00 C ATOM 321 O LYS A 25 4.766 3.001 1.001 1.00 0.00 O ATOM 322 CB LYS A 25 7.240 5.036 0.030 1.00 0.00 C ATOM 323 CG LYS A 25 7.271 4.161 -1.211 1.00 0.00 C ATOM 324 CD LYS A 25 8.588 4.299 -1.958 1.00 0.00 C ATOM 325 CE LYS A 25 8.689 5.642 -2.665 1.00 0.00 C ATOM 326 NZ LYS A 25 10.004 5.814 -3.343 1.00 0.00 N ATOM 0 H LYS A 25 6.680 6.753 1.709 1.00 0.00 H new ATOM 0 HA LYS A 25 5.102 5.242 -0.083 1.00 0.00 H new ATOM 0 HB2 LYS A 25 7.564 6.042 -0.237 1.00 0.00 H new ATOM 0 HB3 LYS A 25 7.958 4.651 0.754 1.00 0.00 H new ATOM 0 HG2 LYS A 25 7.120 3.120 -0.927 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.447 4.434 -1.870 1.00 0.00 H new ATOM 0 HD2 LYS A 25 9.417 4.191 -1.259 1.00 0.00 H new ATOM 0 HD3 LYS A 25 8.680 3.495 -2.688 1.00 0.00 H new ATOM 0 HE2 LYS A 25 7.888 5.727 -3.399 1.00 0.00 H new ATOM 0 HE3 LYS A 25 8.545 6.445 -1.942 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 10.034 6.741 -3.813 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 10.767 5.758 -2.639 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 10.130 5.063 -4.051 1.00 0.00 H new ATOM 340 N SER A 26 6.233 3.643 2.582 1.00 0.00 N ATOM 341 CA SER A 26 6.048 2.446 3.395 1.00 0.00 C ATOM 342 C SER A 26 4.573 2.234 3.721 1.00 0.00 C ATOM 343 O SER A 26 4.055 1.123 3.608 1.00 0.00 O ATOM 344 CB SER A 26 6.858 2.553 4.688 1.00 0.00 C ATOM 345 OG SER A 26 7.218 1.270 5.171 1.00 0.00 O ATOM 0 H SER A 26 6.901 4.313 2.963 1.00 0.00 H new ATOM 0 HA SER A 26 6.402 1.589 2.823 1.00 0.00 H new ATOM 0 HB2 SER A 26 7.757 3.144 4.510 1.00 0.00 H new ATOM 0 HB3 SER A 26 6.275 3.079 5.444 1.00 0.00 H new ATOM 0 HG SER A 26 7.736 1.365 5.997 1.00 0.00 H new ATOM 351 N GLN A 27 3.902 3.308 4.125 1.00 0.00 N ATOM 352 CA GLN A 27 2.487 3.240 4.469 1.00 0.00 C ATOM 353 C GLN A 27 1.687 2.577 3.352 1.00 0.00 C ATOM 354 O GLN A 27 0.826 1.733 3.607 1.00 0.00 O ATOM 355 CB GLN A 27 1.938 4.641 4.742 1.00 0.00 C ATOM 356 CG GLN A 27 2.160 5.114 6.170 1.00 0.00 C ATOM 357 CD GLN A 27 1.246 4.421 7.162 1.00 0.00 C ATOM 358 OE1 GLN A 27 0.839 3.278 6.955 1.00 0.00 O ATOM 359 NE2 GLN A 27 0.919 5.112 8.248 1.00 0.00 N ATOM 0 H GLN A 27 4.316 4.235 4.222 1.00 0.00 H new ATOM 0 HA GLN A 27 2.387 2.637 5.371 1.00 0.00 H new ATOM 0 HB2 GLN A 27 2.409 5.346 4.057 1.00 0.00 H new ATOM 0 HB3 GLN A 27 0.870 4.652 4.526 1.00 0.00 H new ATOM 0 HG2 GLN A 27 3.198 4.935 6.451 1.00 0.00 H new ATOM 0 HG3 GLN A 27 1.997 6.190 6.222 1.00 0.00 H new ATOM 0 HE21 GLN A 27 1.280 6.057 8.379 1.00 0.00 H new ATOM 0 HE22 GLN A 27 0.307 4.698 8.951 1.00 0.00 H new ATOM 368 N LEU A 28 1.976 2.963 2.115 1.00 0.00 N ATOM 369 CA LEU A 28 1.283 2.406 0.958 1.00 0.00 C ATOM 370 C LEU A 28 1.645 0.938 0.761 1.00 0.00 C ATOM 371 O LEU A 28 0.768 0.081 0.651 1.00 0.00 O ATOM 372 CB LEU A 28 1.631 3.202 -0.301 1.00 0.00 C ATOM 373 CG LEU A 28 1.193 2.583 -1.629 1.00 0.00 C ATOM 374 CD1 LEU A 28 -0.321 2.639 -1.770 1.00 0.00 C ATOM 375 CD2 LEU A 28 1.865 3.291 -2.796 1.00 0.00 C ATOM 0 H LEU A 28 2.685 3.659 1.887 1.00 0.00 H new ATOM 0 HA LEU A 28 0.211 2.475 1.140 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.180 4.191 -0.218 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.711 3.346 -0.329 1.00 0.00 H new ATOM 0 HG LEU A 28 1.501 1.537 -1.639 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.615 2.194 -2.721 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.783 2.086 -0.952 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.651 3.677 -1.738 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.541 2.837 -3.732 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.589 4.345 -2.790 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.947 3.199 -2.703 1.00 0.00 H new ATOM 387 N HIS A 29 2.943 0.654 0.721 1.00 0.00 N ATOM 388 CA HIS A 29 3.421 -0.712 0.541 1.00 0.00 C ATOM 389 C HIS A 29 2.649 -1.680 1.432 1.00 0.00 C ATOM 390 O HIS A 29 2.061 -2.649 0.951 1.00 0.00 O ATOM 391 CB HIS A 29 4.916 -0.797 0.851 1.00 0.00 C ATOM 392 CG HIS A 29 5.789 -0.328 -0.273 1.00 0.00 C ATOM 393 ND1 HIS A 29 6.972 0.351 -0.074 1.00 0.00 N ATOM 394 CD2 HIS A 29 5.645 -0.446 -1.613 1.00 0.00 C ATOM 395 CE1 HIS A 29 7.517 0.632 -1.244 1.00 0.00 C ATOM 396 NE2 HIS A 29 6.732 0.159 -2.194 1.00 0.00 N ATOM 0 H HIS A 29 3.682 1.351 0.811 1.00 0.00 H new ATOM 0 HA HIS A 29 3.257 -0.994 -0.499 1.00 0.00 H new ATOM 0 HB2 HIS A 29 5.129 -0.201 1.738 1.00 0.00 H new ATOM 0 HB3 HIS A 29 5.171 -1.829 1.091 1.00 0.00 H new ATOM 0 HD2 HIS A 29 4.827 -0.927 -2.130 1.00 0.00 H new ATOM 0 HE1 HIS A 29 8.447 1.159 -1.397 1.00 0.00 H new ATOM 0 HE2 HIS A 29 6.905 0.231 -3.197 1.00 0.00 H new ATOM 404 N VAL A 30 2.657 -1.412 2.734 1.00 0.00 N ATOM 405 CA VAL A 30 1.957 -2.259 3.693 1.00 0.00 C ATOM 406 C VAL A 30 0.527 -2.535 3.242 1.00 0.00 C ATOM 407 O VAL A 30 0.003 -3.631 3.440 1.00 0.00 O ATOM 408 CB VAL A 30 1.927 -1.616 5.092 1.00 0.00 C ATOM 409 CG1 VAL A 30 1.095 -2.457 6.049 1.00 0.00 C ATOM 410 CG2 VAL A 30 3.340 -1.431 5.624 1.00 0.00 C ATOM 0 H VAL A 30 3.140 -0.615 3.149 1.00 0.00 H new ATOM 0 HA VAL A 30 2.506 -3.199 3.745 1.00 0.00 H new ATOM 0 HB VAL A 30 1.462 -0.634 5.011 1.00 0.00 H new ATOM 0 HG11 VAL A 30 1.085 -1.987 7.032 1.00 0.00 H new ATOM 0 HG12 VAL A 30 0.075 -2.533 5.673 1.00 0.00 H new ATOM 0 HG13 VAL A 30 1.528 -3.454 6.128 1.00 0.00 H new ATOM 0 HG21 VAL A 30 3.300 -0.975 6.613 1.00 0.00 H new ATOM 0 HG22 VAL A 30 3.833 -2.401 5.691 1.00 0.00 H new ATOM 0 HG23 VAL A 30 3.901 -0.784 4.949 1.00 0.00 H new ATOM 420 N HIS A 31 -0.099 -1.533 2.633 1.00 0.00 N ATOM 421 CA HIS A 31 -1.470 -1.667 2.152 1.00 0.00 C ATOM 422 C HIS A 31 -1.523 -2.543 0.904 1.00 0.00 C ATOM 423 O HIS A 31 -2.181 -3.583 0.893 1.00 0.00 O ATOM 424 CB HIS A 31 -2.064 -0.292 1.850 1.00 0.00 C ATOM 425 CG HIS A 31 -3.308 -0.346 1.017 1.00 0.00 C ATOM 426 ND1 HIS A 31 -4.559 -0.576 1.548 1.00 0.00 N ATOM 427 CD2 HIS A 31 -3.488 -0.197 -0.316 1.00 0.00 C ATOM 428 CE1 HIS A 31 -5.455 -0.568 0.577 1.00 0.00 C ATOM 429 NE2 HIS A 31 -4.831 -0.340 -0.564 1.00 0.00 N ATOM 0 H HIS A 31 0.321 -0.620 2.461 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.059 -2.144 2.935 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.288 0.212 2.790 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.317 0.312 1.334 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -4.761 -0.729 2.536 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.719 -0.002 -1.048 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -6.517 -0.722 0.696 1.00 0.00 H new ATOM 437 N GLN A 32 -0.828 -2.114 -0.145 1.00 0.00 N ATOM 438 CA GLN A 32 -0.799 -2.859 -1.398 1.00 0.00 C ATOM 439 C GLN A 32 -0.620 -4.351 -1.140 1.00 0.00 C ATOM 440 O GLN A 32 -0.971 -5.183 -1.977 1.00 0.00 O ATOM 441 CB GLN A 32 0.329 -2.345 -2.295 1.00 0.00 C ATOM 442 CG GLN A 32 0.247 -0.855 -2.581 1.00 0.00 C ATOM 443 CD GLN A 32 0.832 -0.487 -3.930 1.00 0.00 C ATOM 444 OE1 GLN A 32 1.994 -0.775 -4.216 1.00 0.00 O ATOM 445 NE2 GLN A 32 0.026 0.153 -4.770 1.00 0.00 N ATOM 0 H GLN A 32 -0.278 -1.255 -0.152 1.00 0.00 H new ATOM 0 HA GLN A 32 -1.753 -2.709 -1.904 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.286 -2.564 -1.822 1.00 0.00 H new ATOM 0 HB3 GLN A 32 0.308 -2.889 -3.239 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.795 -0.538 -2.543 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.775 -0.309 -1.799 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.931 0.372 -4.492 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.364 0.425 -5.693 1.00 0.00 H new ATOM 454 N ARG A 33 -0.071 -4.684 0.024 1.00 0.00 N ATOM 455 CA ARG A 33 0.157 -6.076 0.391 1.00 0.00 C ATOM 456 C ARG A 33 -1.103 -6.909 0.173 1.00 0.00 C ATOM 457 O ARG A 33 -1.036 -8.131 0.034 1.00 0.00 O ATOM 458 CB ARG A 33 0.599 -6.175 1.852 1.00 0.00 C ATOM 459 CG ARG A 33 1.931 -5.498 2.132 1.00 0.00 C ATOM 460 CD ARG A 33 2.667 -6.170 3.280 1.00 0.00 C ATOM 461 NE ARG A 33 2.098 -5.816 4.578 1.00 0.00 N ATOM 462 CZ ARG A 33 2.779 -5.863 5.717 1.00 0.00 C ATOM 463 NH1 ARG A 33 4.048 -6.248 5.719 1.00 0.00 N ATOM 464 NH2 ARG A 33 2.192 -5.525 6.858 1.00 0.00 N ATOM 0 H ARG A 33 0.224 -4.008 0.729 1.00 0.00 H new ATOM 0 HA ARG A 33 0.948 -6.469 -0.248 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.167 -5.728 2.486 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.669 -7.226 2.131 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.550 -5.526 1.235 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.763 -4.448 2.371 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.629 -7.252 3.151 1.00 0.00 H new ATOM 0 HD3 ARG A 33 3.718 -5.882 3.254 1.00 0.00 H new ATOM 0 HE ARG A 33 1.124 -5.516 4.611 1.00 0.00 H new ATOM 0 HH11 ARG A 33 4.503 -6.509 4.844 1.00 0.00 H new ATOM 0 HH12 ARG A 33 4.569 -6.283 6.595 1.00 0.00 H new ATOM 0 HH21 ARG A 33 1.216 -5.228 6.861 1.00 0.00 H new ATOM 0 HH22 ARG A 33 2.717 -5.562 7.732 1.00 0.00 H new ATOM 478 N ILE A 34 -2.251 -6.240 0.145 1.00 0.00 N ATOM 479 CA ILE A 34 -3.525 -6.918 -0.057 1.00 0.00 C ATOM 480 C ILE A 34 -3.850 -7.048 -1.541 1.00 0.00 C ATOM 481 O ILE A 34 -4.567 -7.960 -1.953 1.00 0.00 O ATOM 482 CB ILE A 34 -4.676 -6.173 0.645 1.00 0.00 C ATOM 483 CG1 ILE A 34 -4.929 -4.825 -0.033 1.00 0.00 C ATOM 484 CG2 ILE A 34 -4.359 -5.979 2.121 1.00 0.00 C ATOM 485 CD1 ILE A 34 -6.342 -4.315 0.146 1.00 0.00 C ATOM 0 H ILE A 34 -2.325 -5.229 0.260 1.00 0.00 H new ATOM 0 HA ILE A 34 -3.426 -7.912 0.379 1.00 0.00 H new ATOM 0 HB ILE A 34 -5.581 -6.774 0.564 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -4.232 -4.089 0.368 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -4.717 -4.918 -1.098 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -5.182 -5.451 2.603 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -4.224 -6.951 2.595 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -3.444 -5.395 2.223 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -6.449 -3.356 -0.360 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -7.044 -5.031 -0.281 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -6.552 -4.190 1.208 1.00 0.00 H new ATOM 497 N HIS A 35 -3.316 -6.130 -2.341 1.00 0.00 N ATOM 498 CA HIS A 35 -3.546 -6.144 -3.781 1.00 0.00 C ATOM 499 C HIS A 35 -2.573 -7.089 -4.479 1.00 0.00 C ATOM 500 O HIS A 35 -2.313 -6.959 -5.675 1.00 0.00 O ATOM 501 CB HIS A 35 -3.405 -4.734 -4.355 1.00 0.00 C ATOM 502 CG HIS A 35 -4.519 -3.813 -3.962 1.00 0.00 C ATOM 503 ND1 HIS A 35 -5.850 -4.165 -4.044 1.00 0.00 N ATOM 504 CD2 HIS A 35 -4.495 -2.548 -3.482 1.00 0.00 C ATOM 505 CE1 HIS A 35 -6.596 -3.155 -3.632 1.00 0.00 C ATOM 506 NE2 HIS A 35 -5.798 -2.162 -3.285 1.00 0.00 N ATOM 0 H HIS A 35 -2.721 -5.368 -2.016 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.561 -6.501 -3.957 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -2.458 -4.308 -4.023 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -3.362 -4.796 -5.442 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -6.203 -5.064 -4.371 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -3.615 -1.953 -3.290 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -7.675 -3.144 -3.587 1.00 0.00 H new ATOM 514 N THR A 36 -2.036 -8.042 -3.722 1.00 0.00 N ATOM 515 CA THR A 36 -1.090 -9.008 -4.267 1.00 0.00 C ATOM 516 C THR A 36 -1.513 -10.435 -3.941 1.00 0.00 C ATOM 517 O THR A 36 -0.674 -11.302 -3.700 1.00 0.00 O ATOM 518 CB THR A 36 0.332 -8.769 -3.724 1.00 0.00 C ATOM 519 OG1 THR A 36 0.360 -8.991 -2.309 1.00 0.00 O ATOM 520 CG2 THR A 36 0.797 -7.353 -4.029 1.00 0.00 C ATOM 0 H THR A 36 -2.240 -8.165 -2.730 1.00 0.00 H new ATOM 0 HA THR A 36 -1.086 -8.871 -5.348 1.00 0.00 H new ATOM 0 HB THR A 36 1.007 -9.470 -4.215 1.00 0.00 H new ATOM 0 HG1 THR A 36 -0.318 -8.430 -1.876 1.00 0.00 H new ATOM 0 HG21 THR A 36 1.803 -7.208 -3.636 1.00 0.00 H new ATOM 0 HG22 THR A 36 0.803 -7.196 -5.108 1.00 0.00 H new ATOM 0 HG23 THR A 36 0.119 -6.639 -3.562 1.00 0.00 H new ATOM 528 N GLY A 37 -2.821 -10.674 -3.935 1.00 0.00 N ATOM 529 CA GLY A 37 -3.333 -11.999 -3.638 1.00 0.00 C ATOM 530 C GLY A 37 -3.447 -12.867 -4.875 1.00 0.00 C ATOM 531 O GLY A 37 -3.436 -12.363 -5.998 1.00 0.00 O ATOM 0 H GLY A 37 -3.536 -9.973 -4.131 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -2.677 -12.485 -2.916 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -4.313 -11.910 -3.169 1.00 0.00 H new ATOM 535 N GLU A 38 -3.555 -14.176 -4.670 1.00 0.00 N ATOM 536 CA GLU A 38 -3.669 -15.116 -5.779 1.00 0.00 C ATOM 537 C GLU A 38 -5.076 -15.701 -5.854 1.00 0.00 C ATOM 538 O GLU A 38 -5.324 -16.811 -5.384 1.00 0.00 O ATOM 539 CB GLU A 38 -2.644 -16.242 -5.630 1.00 0.00 C ATOM 540 CG GLU A 38 -1.207 -15.784 -5.814 1.00 0.00 C ATOM 541 CD GLU A 38 -0.202 -16.796 -5.297 1.00 0.00 C ATOM 542 OE1 GLU A 38 -0.296 -17.171 -4.110 1.00 0.00 O ATOM 543 OE2 GLU A 38 0.678 -17.212 -6.079 1.00 0.00 O ATOM 0 H GLU A 38 -3.566 -14.609 -3.747 1.00 0.00 H new ATOM 0 HA GLU A 38 -3.470 -14.573 -6.703 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -2.750 -16.690 -4.642 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -2.864 -17.022 -6.359 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -1.021 -15.600 -6.872 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -1.062 -14.836 -5.296 1.00 0.00 H new ATOM 550 N ASN A 39 -5.995 -14.946 -6.447 1.00 0.00 N ATOM 551 CA ASN A 39 -7.378 -15.388 -6.583 1.00 0.00 C ATOM 552 C ASN A 39 -7.442 -16.867 -6.951 1.00 0.00 C ATOM 553 O ASN A 39 -6.520 -17.425 -7.547 1.00 0.00 O ATOM 554 CB ASN A 39 -8.100 -14.555 -7.644 1.00 0.00 C ATOM 555 CG ASN A 39 -8.540 -13.204 -7.117 1.00 0.00 C ATOM 556 OD1 ASN A 39 -7.741 -12.273 -7.017 1.00 0.00 O ATOM 557 ND2 ASN A 39 -9.819 -13.090 -6.776 1.00 0.00 N ATOM 0 H ASN A 39 -5.807 -14.024 -6.841 1.00 0.00 H new ATOM 0 HA ASN A 39 -7.874 -15.249 -5.622 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -7.440 -14.411 -8.500 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -8.971 -15.104 -8.002 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -10.174 -12.204 -6.415 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -10.446 -13.888 -6.875 1.00 0.00 H new ATOM 564 N PRO A 40 -8.556 -17.520 -6.588 1.00 0.00 N ATOM 565 CA PRO A 40 -8.769 -18.942 -6.870 1.00 0.00 C ATOM 566 C PRO A 40 -8.976 -19.214 -8.357 1.00 0.00 C ATOM 567 O PRO A 40 -10.095 -19.127 -8.863 1.00 0.00 O ATOM 568 CB PRO A 40 -10.039 -19.274 -6.084 1.00 0.00 C ATOM 569 CG PRO A 40 -10.760 -17.976 -5.963 1.00 0.00 C ATOM 570 CD PRO A 40 -9.696 -16.918 -5.875 1.00 0.00 C ATOM 0 HA PRO A 40 -7.907 -19.546 -6.588 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -10.644 -20.016 -6.605 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -9.801 -19.688 -5.104 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -11.408 -17.808 -6.824 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -11.396 -17.964 -5.078 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -10.016 -15.987 -6.342 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -9.445 -16.685 -4.840 1.00 0.00 H new ATOM 578 N SER A 41 -7.891 -19.542 -9.050 1.00 0.00 N ATOM 579 CA SER A 41 -7.954 -19.823 -10.480 1.00 0.00 C ATOM 580 C SER A 41 -7.770 -21.314 -10.749 1.00 0.00 C ATOM 581 O SER A 41 -7.584 -22.105 -9.826 1.00 0.00 O ATOM 582 CB SER A 41 -6.885 -19.022 -11.226 1.00 0.00 C ATOM 583 OG SER A 41 -6.999 -17.638 -10.948 1.00 0.00 O ATOM 0 H SER A 41 -6.958 -19.620 -8.645 1.00 0.00 H new ATOM 0 HA SER A 41 -8.938 -19.525 -10.841 1.00 0.00 H new ATOM 0 HB2 SER A 41 -5.895 -19.374 -10.937 1.00 0.00 H new ATOM 0 HB3 SER A 41 -6.983 -19.190 -12.299 1.00 0.00 H new ATOM 0 HG SER A 41 -6.304 -17.148 -11.435 1.00 0.00 H new ATOM 589 N GLY A 42 -7.822 -21.689 -12.024 1.00 0.00 N ATOM 590 CA GLY A 42 -7.660 -23.083 -12.394 1.00 0.00 C ATOM 591 C GLY A 42 -6.430 -23.317 -13.248 1.00 0.00 C ATOM 592 O GLY A 42 -6.522 -23.697 -14.415 1.00 0.00 O ATOM 0 H GLY A 42 -7.973 -21.053 -12.807 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -7.592 -23.690 -11.491 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -8.544 -23.417 -12.937 1.00 0.00 H new ATOM 596 N PRO A 43 -5.245 -23.084 -12.664 1.00 0.00 N ATOM 597 CA PRO A 43 -3.969 -23.264 -13.362 1.00 0.00 C ATOM 598 C PRO A 43 -3.658 -24.732 -13.632 1.00 0.00 C ATOM 599 O PRO A 43 -4.279 -25.624 -13.055 1.00 0.00 O ATOM 600 CB PRO A 43 -2.946 -22.671 -12.390 1.00 0.00 C ATOM 601 CG PRO A 43 -3.583 -22.793 -11.048 1.00 0.00 C ATOM 602 CD PRO A 43 -5.061 -22.628 -11.276 1.00 0.00 C ATOM 0 HA PRO A 43 -3.971 -22.789 -14.343 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -2.001 -23.213 -12.430 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -2.727 -21.631 -12.631 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -3.363 -23.761 -10.598 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -3.206 -22.031 -10.366 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -5.645 -23.226 -10.576 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -5.374 -21.592 -11.149 1.00 0.00 H new ATOM 610 N SER A 44 -2.692 -24.975 -14.513 1.00 0.00 N ATOM 611 CA SER A 44 -2.301 -26.336 -14.862 1.00 0.00 C ATOM 612 C SER A 44 -1.572 -27.006 -13.702 1.00 0.00 C ATOM 613 O SER A 44 -0.445 -26.639 -13.368 1.00 0.00 O ATOM 614 CB SER A 44 -1.409 -26.329 -16.105 1.00 0.00 C ATOM 615 OG SER A 44 -1.372 -27.609 -16.713 1.00 0.00 O ATOM 0 H SER A 44 -2.166 -24.248 -14.998 1.00 0.00 H new ATOM 0 HA SER A 44 -3.206 -26.905 -15.076 1.00 0.00 H new ATOM 0 HB2 SER A 44 -1.781 -25.594 -16.819 1.00 0.00 H new ATOM 0 HB3 SER A 44 -0.399 -26.024 -15.830 1.00 0.00 H new ATOM 0 HG SER A 44 -0.797 -27.578 -17.506 1.00 0.00 H new ATOM 621 N SER A 45 -2.223 -27.991 -13.091 1.00 0.00 N ATOM 622 CA SER A 45 -1.639 -28.711 -11.966 1.00 0.00 C ATOM 623 C SER A 45 -0.156 -28.979 -12.203 1.00 0.00 C ATOM 624 O SER A 45 0.686 -28.659 -11.364 1.00 0.00 O ATOM 625 CB SER A 45 -2.378 -30.031 -11.739 1.00 0.00 C ATOM 626 OG SER A 45 -3.776 -29.823 -11.643 1.00 0.00 O ATOM 0 H SER A 45 -3.155 -28.308 -13.357 1.00 0.00 H new ATOM 0 HA SER A 45 -1.740 -28.089 -11.077 1.00 0.00 H new ATOM 0 HB2 SER A 45 -2.165 -30.716 -12.559 1.00 0.00 H new ATOM 0 HB3 SER A 45 -2.014 -30.503 -10.826 1.00 0.00 H new ATOM 0 HG SER A 45 -4.225 -30.682 -11.500 1.00 0.00 H new ATOM 632 N GLY A 46 0.156 -29.569 -13.353 1.00 0.00 N ATOM 633 CA GLY A 46 1.537 -29.870 -13.681 1.00 0.00 C ATOM 634 C GLY A 46 1.965 -31.237 -13.185 1.00 0.00 C ATOM 635 O GLY A 46 1.786 -32.219 -13.905 1.00 0.00 O ATOM 0 H GLY A 46 -0.523 -29.844 -14.063 1.00 0.00 H new ATOM 0 HA2 GLY A 46 1.670 -29.821 -14.762 1.00 0.00 H new ATOM 0 HA3 GLY A 46 2.185 -29.109 -13.245 1.00 0.00 H new TER 639 GLY A 46 HETATM 640 ZN ZN A 201 -5.431 -0.293 -2.440 1.00 0.00 ZN