USER MOD reduce.3.24.130724 H: found=0, std=0, add=452, rem=0, adj=28 USER MOD reduce.3.24.130724 removed 442 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 Set 1.1: A 52 CYS SG : rot 133:sc= 0.168 USER MOD Set 1.2: A 54 ASN : amide:sc= -0.517 K(o=0.77,f=-4.6!) USER MOD Set 1.3: A 57 CYS SG : rot 180:sc= 0.0657 USER MOD Set 1.4: A 79 CYS SG : rot 180:sc= 0.0801 USER MOD Set 1.5: A 82 CYS SG : rot 84:sc= 0.978 USER MOD Set 2.1: A 45 SER OG : rot 153:sc= 0.398 USER MOD Set 2.2: A 49 MET CE :methyl 171:sc= -3.86! (180deg=-3.88!) USER MOD Set 3.1: A 39 CYS SG : rot 163:sc= -1.81! USER MOD Set 3.2: A 41 CYS SG : rot -77:sc= -2.29 USER MOD Set 3.3: A 63 HIS : no HE2:sc= -2.82 K(o=-6.9,f=-8.8!) USER MOD Set 3.4: A 66 CYS SG : rot 178:sc= 0 USER MOD Single : A 1 GLY N :NH3+ -117:sc= 0.061 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= -0.101 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 SER OG : rot 26:sc= 0.368 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 HIS : no HD1:sc= 0 X(o=0,f=-0.2) USER MOD Single : A 43 GLN : amide:sc= -0.0194 K(o=-0.019,f=-1.8) USER MOD Single : A 46 TYR OH : rot 180:sc= -0.307 USER MOD Single : A 58 SER OG : rot 180:sc= 0 USER MOD Single : A 70 THR OG1 : rot 180:sc= 0 USER MOD Single : A 71 THR OG1 : rot 180:sc= 0 USER MOD Single : A 72 LYS NZ :NH3+ -121:sc= 0 (180deg=-0.000642) USER MOD Single : A 76 LYS NZ :NH3+ -148:sc= 0.167 (180deg=0.00212) USER MOD Single : A 83 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.946 -33.741 -60.051 1.00 0.00 N ATOM 2 CA GLY A 1 1.913 -32.671 -60.209 1.00 0.00 C ATOM 3 C GLY A 1 2.429 -32.155 -58.880 1.00 0.00 C ATOM 4 O GLY A 1 1.827 -32.402 -57.835 1.00 0.00 O ATOM 0 H1 GLY A 1 1.320 -34.612 -60.478 1.00 0.00 H new ATOM 0 H2 GLY A 1 0.767 -33.901 -59.039 1.00 0.00 H new ATOM 0 H3 GLY A 1 0.057 -33.478 -60.522 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.751 -33.029 -60.807 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.455 -31.850 -60.761 1.00 0.00 H new ATOM 8 N SER A 2 3.547 -31.438 -58.919 1.00 0.00 N ATOM 9 CA SER A 2 4.147 -30.891 -57.708 1.00 0.00 C ATOM 10 C SER A 2 5.334 -29.995 -58.047 1.00 0.00 C ATOM 11 O SER A 2 5.879 -30.057 -59.149 1.00 0.00 O ATOM 12 CB SER A 2 4.596 -32.022 -56.780 1.00 0.00 C ATOM 13 OG SER A 2 5.159 -31.508 -55.585 1.00 0.00 O ATOM 0 H SER A 2 4.056 -31.222 -59.776 1.00 0.00 H new ATOM 0 HA SER A 2 3.394 -30.290 -57.199 1.00 0.00 H new ATOM 0 HB2 SER A 2 3.745 -32.659 -56.540 1.00 0.00 H new ATOM 0 HB3 SER A 2 5.328 -32.647 -57.291 1.00 0.00 H new ATOM 0 HG SER A 2 5.436 -32.250 -55.008 1.00 0.00 H new ATOM 19 N SER A 3 5.730 -29.161 -57.091 1.00 0.00 N ATOM 20 CA SER A 3 6.850 -28.248 -57.288 1.00 0.00 C ATOM 21 C SER A 3 7.192 -27.520 -55.991 1.00 0.00 C ATOM 22 O SER A 3 6.533 -27.705 -54.969 1.00 0.00 O ATOM 23 CB SER A 3 6.522 -27.233 -58.385 1.00 0.00 C ATOM 24 OG SER A 3 7.697 -26.806 -59.052 1.00 0.00 O ATOM 0 H SER A 3 5.292 -29.099 -56.172 1.00 0.00 H new ATOM 0 HA SER A 3 7.716 -28.835 -57.594 1.00 0.00 H new ATOM 0 HB2 SER A 3 5.834 -27.679 -59.103 1.00 0.00 H new ATOM 0 HB3 SER A 3 6.014 -26.373 -57.949 1.00 0.00 H new ATOM 0 HG SER A 3 7.461 -26.159 -59.749 1.00 0.00 H new ATOM 30 N GLY A 4 8.229 -26.689 -56.042 1.00 0.00 N ATOM 31 CA GLY A 4 8.642 -25.945 -54.866 1.00 0.00 C ATOM 32 C GLY A 4 9.809 -25.019 -55.147 1.00 0.00 C ATOM 33 O GLY A 4 10.339 -24.995 -56.258 1.00 0.00 O ATOM 0 H GLY A 4 8.790 -26.518 -56.876 1.00 0.00 H new ATOM 0 HA2 GLY A 4 7.800 -25.361 -54.495 1.00 0.00 H new ATOM 0 HA3 GLY A 4 8.918 -26.644 -54.076 1.00 0.00 H new ATOM 37 N SER A 5 10.211 -24.254 -54.137 1.00 0.00 N ATOM 38 CA SER A 5 11.320 -23.318 -54.281 1.00 0.00 C ATOM 39 C SER A 5 11.702 -22.717 -52.932 1.00 0.00 C ATOM 40 O SER A 5 11.079 -23.007 -51.911 1.00 0.00 O ATOM 41 CB SER A 5 10.950 -22.204 -55.262 1.00 0.00 C ATOM 42 OG SER A 5 9.949 -21.359 -54.721 1.00 0.00 O ATOM 0 H SER A 5 9.785 -24.264 -53.210 1.00 0.00 H new ATOM 0 HA SER A 5 12.178 -23.866 -54.671 1.00 0.00 H new ATOM 0 HB2 SER A 5 11.836 -21.616 -55.501 1.00 0.00 H new ATOM 0 HB3 SER A 5 10.596 -22.640 -56.196 1.00 0.00 H new ATOM 0 HG SER A 5 9.732 -20.654 -55.367 1.00 0.00 H new ATOM 48 N SER A 6 12.732 -21.876 -52.937 1.00 0.00 N ATOM 49 CA SER A 6 13.202 -21.236 -51.714 1.00 0.00 C ATOM 50 C SER A 6 14.214 -20.139 -52.029 1.00 0.00 C ATOM 51 O SER A 6 14.580 -19.930 -53.184 1.00 0.00 O ATOM 52 CB SER A 6 13.830 -22.272 -50.779 1.00 0.00 C ATOM 53 OG SER A 6 14.918 -22.931 -51.406 1.00 0.00 O ATOM 0 H SER A 6 13.256 -21.622 -53.774 1.00 0.00 H new ATOM 0 HA SER A 6 12.344 -20.783 -51.218 1.00 0.00 H new ATOM 0 HB2 SER A 6 14.173 -21.783 -49.867 1.00 0.00 H new ATOM 0 HB3 SER A 6 13.078 -23.004 -50.484 1.00 0.00 H new ATOM 0 HG SER A 6 15.303 -23.587 -50.788 1.00 0.00 H new ATOM 59 N GLY A 7 14.662 -19.440 -50.990 1.00 0.00 N ATOM 60 CA GLY A 7 15.628 -18.373 -51.176 1.00 0.00 C ATOM 61 C GLY A 7 15.299 -17.144 -50.351 1.00 0.00 C ATOM 62 O GLY A 7 14.140 -16.740 -50.262 1.00 0.00 O ATOM 0 H GLY A 7 14.373 -19.594 -50.024 1.00 0.00 H new ATOM 0 HA2 GLY A 7 16.620 -18.734 -50.905 1.00 0.00 H new ATOM 0 HA3 GLY A 7 15.665 -18.100 -52.231 1.00 0.00 H new ATOM 66 N SER A 8 16.322 -16.549 -49.746 1.00 0.00 N ATOM 67 CA SER A 8 16.135 -15.361 -48.920 1.00 0.00 C ATOM 68 C SER A 8 17.477 -14.722 -48.576 1.00 0.00 C ATOM 69 O SER A 8 18.338 -15.330 -47.940 1.00 0.00 O ATOM 70 CB SER A 8 15.384 -15.721 -47.636 1.00 0.00 C ATOM 71 OG SER A 8 16.074 -16.720 -46.905 1.00 0.00 O ATOM 0 H SER A 8 17.288 -16.869 -49.812 1.00 0.00 H new ATOM 0 HA SER A 8 15.545 -14.642 -49.488 1.00 0.00 H new ATOM 0 HB2 SER A 8 15.265 -14.831 -47.018 1.00 0.00 H new ATOM 0 HB3 SER A 8 14.383 -16.073 -47.883 1.00 0.00 H new ATOM 0 HG SER A 8 17.029 -16.682 -47.120 1.00 0.00 H new ATOM 77 N PRO A 9 17.659 -13.465 -49.006 1.00 0.00 N ATOM 78 CA PRO A 9 18.893 -12.714 -48.756 1.00 0.00 C ATOM 79 C PRO A 9 19.056 -12.339 -47.286 1.00 0.00 C ATOM 80 O PRO A 9 18.177 -12.606 -46.468 1.00 0.00 O ATOM 81 CB PRO A 9 18.724 -11.457 -49.612 1.00 0.00 C ATOM 82 CG PRO A 9 17.250 -11.290 -49.752 1.00 0.00 C ATOM 83 CD PRO A 9 16.675 -12.679 -49.769 1.00 0.00 C ATOM 0 HA PRO A 9 19.781 -13.297 -49.001 1.00 0.00 H new ATOM 0 HB2 PRO A 9 19.177 -10.589 -49.134 1.00 0.00 H new ATOM 0 HB3 PRO A 9 19.204 -11.572 -50.584 1.00 0.00 H new ATOM 0 HG2 PRO A 9 16.843 -10.709 -48.924 1.00 0.00 H new ATOM 0 HG3 PRO A 9 17.003 -10.754 -50.669 1.00 0.00 H new ATOM 0 HD2 PRO A 9 15.689 -12.711 -49.306 1.00 0.00 H new ATOM 0 HD3 PRO A 9 16.562 -13.055 -50.786 1.00 0.00 H new ATOM 91 N GLU A 10 20.186 -11.720 -46.960 1.00 0.00 N ATOM 92 CA GLU A 10 20.463 -11.309 -45.589 1.00 0.00 C ATOM 93 C GLU A 10 21.654 -10.358 -45.535 1.00 0.00 C ATOM 94 O GLU A 10 22.653 -10.556 -46.228 1.00 0.00 O ATOM 95 CB GLU A 10 20.734 -12.533 -44.711 1.00 0.00 C ATOM 96 CG GLU A 10 20.944 -12.196 -43.245 1.00 0.00 C ATOM 97 CD GLU A 10 21.867 -13.176 -42.547 1.00 0.00 C ATOM 98 OE1 GLU A 10 23.096 -12.960 -42.579 1.00 0.00 O ATOM 99 OE2 GLU A 10 21.359 -14.160 -41.969 1.00 0.00 O ATOM 0 H GLU A 10 20.924 -11.492 -47.626 1.00 0.00 H new ATOM 0 HA GLU A 10 19.585 -10.785 -45.210 1.00 0.00 H new ATOM 0 HB2 GLU A 10 19.897 -13.226 -44.800 1.00 0.00 H new ATOM 0 HB3 GLU A 10 21.617 -13.050 -45.086 1.00 0.00 H new ATOM 0 HG2 GLU A 10 21.358 -11.191 -43.163 1.00 0.00 H new ATOM 0 HG3 GLU A 10 19.980 -12.186 -42.737 1.00 0.00 H new ATOM 106 N TYR A 11 21.542 -9.324 -44.709 1.00 0.00 N ATOM 107 CA TYR A 11 22.608 -8.339 -44.567 1.00 0.00 C ATOM 108 C TYR A 11 22.597 -7.723 -43.171 1.00 0.00 C ATOM 109 O TYR A 11 21.581 -7.742 -42.479 1.00 0.00 O ATOM 110 CB TYR A 11 22.461 -7.242 -45.622 1.00 0.00 C ATOM 111 CG TYR A 11 22.794 -7.702 -47.024 1.00 0.00 C ATOM 112 CD1 TYR A 11 24.105 -7.968 -47.396 1.00 0.00 C ATOM 113 CD2 TYR A 11 21.795 -7.871 -47.975 1.00 0.00 C ATOM 114 CE1 TYR A 11 24.414 -8.387 -48.676 1.00 0.00 C ATOM 115 CE2 TYR A 11 22.094 -8.292 -49.257 1.00 0.00 C ATOM 116 CZ TYR A 11 23.405 -8.548 -49.602 1.00 0.00 C ATOM 117 OH TYR A 11 23.708 -8.967 -50.878 1.00 0.00 O ATOM 0 H TYR A 11 20.723 -9.146 -44.127 1.00 0.00 H new ATOM 0 HA TYR A 11 23.561 -8.848 -44.713 1.00 0.00 H new ATOM 0 HB2 TYR A 11 21.437 -6.868 -45.605 1.00 0.00 H new ATOM 0 HB3 TYR A 11 23.110 -6.407 -45.359 1.00 0.00 H new ATOM 0 HD1 TYR A 11 24.897 -7.845 -46.672 1.00 0.00 H new ATOM 0 HD2 TYR A 11 20.768 -7.670 -47.708 1.00 0.00 H new ATOM 0 HE1 TYR A 11 25.439 -8.587 -48.949 1.00 0.00 H new ATOM 0 HE2 TYR A 11 21.306 -8.420 -49.984 1.00 0.00 H new ATOM 0 HH TYR A 11 22.885 -9.031 -51.405 1.00 0.00 H new ATOM 127 N GLY A 12 23.739 -7.175 -42.765 1.00 0.00 N ATOM 128 CA GLY A 12 23.841 -6.559 -41.455 1.00 0.00 C ATOM 129 C GLY A 12 24.764 -5.357 -41.449 1.00 0.00 C ATOM 130 O GLY A 12 25.536 -5.155 -42.386 1.00 0.00 O ATOM 0 H GLY A 12 24.594 -7.147 -43.320 1.00 0.00 H new ATOM 0 HA2 GLY A 12 22.849 -6.253 -41.123 1.00 0.00 H new ATOM 0 HA3 GLY A 12 24.204 -7.295 -40.738 1.00 0.00 H new ATOM 134 N MET A 13 24.683 -4.556 -40.392 1.00 0.00 N ATOM 135 CA MET A 13 25.518 -3.366 -40.270 1.00 0.00 C ATOM 136 C MET A 13 25.388 -2.751 -38.880 1.00 0.00 C ATOM 137 O MET A 13 24.288 -2.563 -38.359 1.00 0.00 O ATOM 138 CB MET A 13 25.135 -2.336 -41.334 1.00 0.00 C ATOM 139 CG MET A 13 26.293 -1.453 -41.770 1.00 0.00 C ATOM 140 SD MET A 13 26.100 -0.835 -43.453 1.00 0.00 S ATOM 141 CE MET A 13 27.629 0.074 -43.657 1.00 0.00 C ATOM 0 H MET A 13 24.048 -4.709 -39.608 1.00 0.00 H new ATOM 0 HA MET A 13 26.556 -3.664 -40.421 1.00 0.00 H new ATOM 0 HB2 MET A 13 24.738 -2.857 -42.205 1.00 0.00 H new ATOM 0 HB3 MET A 13 24.334 -1.706 -40.946 1.00 0.00 H new ATOM 0 HG2 MET A 13 26.380 -0.609 -41.085 1.00 0.00 H new ATOM 0 HG3 MET A 13 27.222 -2.018 -41.699 1.00 0.00 H new ATOM 0 HE1 MET A 13 27.659 0.517 -44.652 1.00 0.00 H new ATOM 0 HE2 MET A 13 27.686 0.863 -42.907 1.00 0.00 H new ATOM 0 HE3 MET A 13 28.474 -0.604 -43.536 1.00 0.00 H new ATOM 151 N PRO A 14 26.535 -2.430 -38.264 1.00 0.00 N ATOM 152 CA PRO A 14 26.575 -1.832 -36.926 1.00 0.00 C ATOM 153 C PRO A 14 26.055 -0.398 -36.917 1.00 0.00 C ATOM 154 O PRO A 14 25.708 0.153 -37.962 1.00 0.00 O ATOM 155 CB PRO A 14 28.062 -1.863 -36.567 1.00 0.00 C ATOM 156 CG PRO A 14 28.768 -1.865 -37.879 1.00 0.00 C ATOM 157 CD PRO A 14 27.882 -2.627 -38.825 1.00 0.00 C ATOM 0 HA PRO A 14 25.941 -2.369 -36.220 1.00 0.00 H new ATOM 0 HB2 PRO A 14 28.343 -0.997 -35.968 1.00 0.00 H new ATOM 0 HB3 PRO A 14 28.310 -2.749 -35.983 1.00 0.00 H new ATOM 0 HG2 PRO A 14 28.935 -0.848 -38.234 1.00 0.00 H new ATOM 0 HG3 PRO A 14 29.747 -2.337 -37.795 1.00 0.00 H new ATOM 0 HD2 PRO A 14 27.954 -2.241 -39.842 1.00 0.00 H new ATOM 0 HD3 PRO A 14 28.150 -3.683 -38.865 1.00 0.00 H new ATOM 165 N SER A 15 26.003 0.200 -35.731 1.00 0.00 N ATOM 166 CA SER A 15 25.522 1.569 -35.586 1.00 0.00 C ATOM 167 C SER A 15 26.378 2.343 -34.588 1.00 0.00 C ATOM 168 O SER A 15 27.186 1.761 -33.863 1.00 0.00 O ATOM 169 CB SER A 15 24.061 1.574 -35.134 1.00 0.00 C ATOM 170 OG SER A 15 23.918 0.956 -33.866 1.00 0.00 O ATOM 0 H SER A 15 26.288 -0.242 -34.857 1.00 0.00 H new ATOM 0 HA SER A 15 25.596 2.058 -36.557 1.00 0.00 H new ATOM 0 HB2 SER A 15 23.695 2.600 -35.086 1.00 0.00 H new ATOM 0 HB3 SER A 15 23.448 1.051 -35.868 1.00 0.00 H new ATOM 0 HG SER A 15 22.975 0.973 -33.598 1.00 0.00 H new ATOM 176 N VAL A 16 26.195 3.659 -34.555 1.00 0.00 N ATOM 177 CA VAL A 16 26.948 4.514 -33.646 1.00 0.00 C ATOM 178 C VAL A 16 26.047 5.563 -33.005 1.00 0.00 C ATOM 179 O VAL A 16 25.204 6.166 -33.671 1.00 0.00 O ATOM 180 CB VAL A 16 28.107 5.223 -34.372 1.00 0.00 C ATOM 181 CG1 VAL A 16 28.825 6.176 -33.429 1.00 0.00 C ATOM 182 CG2 VAL A 16 29.075 4.203 -34.951 1.00 0.00 C ATOM 0 H VAL A 16 25.531 4.156 -35.148 1.00 0.00 H new ATOM 0 HA VAL A 16 27.357 3.867 -32.870 1.00 0.00 H new ATOM 0 HB VAL A 16 27.695 5.807 -35.195 1.00 0.00 H new ATOM 0 HG11 VAL A 16 29.640 6.667 -33.960 1.00 0.00 H new ATOM 0 HG12 VAL A 16 28.123 6.927 -33.067 1.00 0.00 H new ATOM 0 HG13 VAL A 16 29.227 5.617 -32.584 1.00 0.00 H new ATOM 0 HG21 VAL A 16 29.888 4.721 -35.460 1.00 0.00 H new ATOM 0 HG22 VAL A 16 29.483 3.591 -34.147 1.00 0.00 H new ATOM 0 HG23 VAL A 16 28.549 3.565 -35.662 1.00 0.00 H new ATOM 192 N THR A 17 26.229 5.779 -31.706 1.00 0.00 N ATOM 193 CA THR A 17 25.433 6.755 -30.973 1.00 0.00 C ATOM 194 C THR A 17 26.320 7.686 -30.155 1.00 0.00 C ATOM 195 O THR A 17 27.334 7.264 -29.599 1.00 0.00 O ATOM 196 CB THR A 17 24.426 6.066 -30.033 1.00 0.00 C ATOM 197 OG1 THR A 17 23.462 7.017 -29.565 1.00 0.00 O ATOM 198 CG2 THR A 17 25.138 5.434 -28.846 1.00 0.00 C ATOM 0 H THR A 17 26.922 5.290 -31.139 1.00 0.00 H new ATOM 0 HA THR A 17 24.887 7.338 -31.715 1.00 0.00 H new ATOM 0 HB THR A 17 23.919 5.280 -30.594 1.00 0.00 H new ATOM 0 HG1 THR A 17 22.825 6.571 -28.969 1.00 0.00 H new ATOM 0 HG21 THR A 17 24.406 4.954 -28.196 1.00 0.00 H new ATOM 0 HG22 THR A 17 25.850 4.690 -29.203 1.00 0.00 H new ATOM 0 HG23 THR A 17 25.668 6.205 -28.287 1.00 0.00 H new ATOM 464 N PRO A 36 3.646 18.182 -6.691 1.00 0.00 N ATOM 465 CA PRO A 36 2.775 17.013 -6.539 1.00 0.00 C ATOM 466 C PRO A 36 3.544 15.700 -6.638 1.00 0.00 C ATOM 467 O PRO A 36 4.636 15.649 -7.206 1.00 0.00 O ATOM 468 CB PRO A 36 1.794 17.147 -7.707 1.00 0.00 C ATOM 469 CG PRO A 36 2.528 17.945 -8.728 1.00 0.00 C ATOM 470 CD PRO A 36 3.410 18.891 -7.960 1.00 0.00 C ATOM 0 HA PRO A 36 2.294 16.988 -5.561 1.00 0.00 H new ATOM 0 HB2 PRO A 36 1.508 16.171 -8.098 1.00 0.00 H new ATOM 0 HB3 PRO A 36 0.876 17.648 -7.398 1.00 0.00 H new ATOM 0 HG2 PRO A 36 3.120 17.299 -9.376 1.00 0.00 H new ATOM 0 HG3 PRO A 36 1.835 18.491 -9.369 1.00 0.00 H new ATOM 0 HD2 PRO A 36 4.342 19.090 -8.489 1.00 0.00 H new ATOM 0 HD3 PRO A 36 2.923 19.853 -7.799 1.00 0.00 H new ATOM 478 N THR A 37 2.968 14.639 -6.082 1.00 0.00 N ATOM 479 CA THR A 37 3.600 13.326 -6.107 1.00 0.00 C ATOM 480 C THR A 37 2.742 12.317 -6.862 1.00 0.00 C ATOM 481 O THR A 37 1.536 12.218 -6.632 1.00 0.00 O ATOM 482 CB THR A 37 3.858 12.799 -4.683 1.00 0.00 C ATOM 483 OG1 THR A 37 2.614 12.579 -4.009 1.00 0.00 O ATOM 484 CG2 THR A 37 4.704 13.781 -3.888 1.00 0.00 C ATOM 0 H THR A 37 2.065 14.663 -5.609 1.00 0.00 H new ATOM 0 HA THR A 37 4.554 13.445 -6.621 1.00 0.00 H new ATOM 0 HB THR A 37 4.400 11.857 -4.761 1.00 0.00 H new ATOM 0 HG1 THR A 37 2.787 12.242 -3.105 1.00 0.00 H new ATOM 0 HG21 THR A 37 4.873 13.387 -2.886 1.00 0.00 H new ATOM 0 HG22 THR A 37 5.662 13.924 -4.388 1.00 0.00 H new ATOM 0 HG23 THR A 37 4.184 14.737 -3.820 1.00 0.00 H new ATOM 492 N TYR A 38 3.370 11.570 -7.763 1.00 0.00 N ATOM 493 CA TYR A 38 2.663 10.570 -8.554 1.00 0.00 C ATOM 494 C TYR A 38 3.034 9.159 -8.106 1.00 0.00 C ATOM 495 O TYR A 38 2.172 8.373 -7.712 1.00 0.00 O ATOM 496 CB TYR A 38 2.981 10.745 -10.040 1.00 0.00 C ATOM 497 CG TYR A 38 2.234 11.889 -10.688 1.00 0.00 C ATOM 498 CD1 TYR A 38 2.539 13.208 -10.378 1.00 0.00 C ATOM 499 CD2 TYR A 38 1.224 11.650 -11.612 1.00 0.00 C ATOM 500 CE1 TYR A 38 1.859 14.256 -10.967 1.00 0.00 C ATOM 501 CE2 TYR A 38 0.539 12.691 -12.207 1.00 0.00 C ATOM 502 CZ TYR A 38 0.860 13.993 -11.881 1.00 0.00 C ATOM 503 OH TYR A 38 0.181 15.034 -12.472 1.00 0.00 O ATOM 0 H TYR A 38 4.368 11.638 -7.964 1.00 0.00 H new ATOM 0 HA TYR A 38 1.593 10.712 -8.399 1.00 0.00 H new ATOM 0 HB2 TYR A 38 4.052 10.909 -10.157 1.00 0.00 H new ATOM 0 HB3 TYR A 38 2.741 9.821 -10.566 1.00 0.00 H new ATOM 0 HD1 TYR A 38 3.322 13.418 -9.664 1.00 0.00 H new ATOM 0 HD2 TYR A 38 0.970 10.632 -11.869 1.00 0.00 H new ATOM 0 HE1 TYR A 38 2.108 15.276 -10.713 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -0.243 12.487 -12.923 1.00 0.00 H new ATOM 0 HH TYR A 38 -0.489 14.677 -13.091 1.00 0.00 H new ATOM 513 N CYS A 39 4.324 8.846 -8.168 1.00 0.00 N ATOM 514 CA CYS A 39 4.812 7.532 -7.769 1.00 0.00 C ATOM 515 C CYS A 39 4.086 7.037 -6.521 1.00 0.00 C ATOM 516 O CYS A 39 3.498 7.825 -5.778 1.00 0.00 O ATOM 517 CB CYS A 39 6.319 7.582 -7.509 1.00 0.00 C ATOM 518 SG CYS A 39 7.085 5.948 -7.261 1.00 0.00 S ATOM 0 H CYS A 39 5.050 9.485 -8.491 1.00 0.00 H new ATOM 0 HA CYS A 39 4.613 6.836 -8.584 1.00 0.00 H new ATOM 0 HB2 CYS A 39 6.806 8.076 -8.350 1.00 0.00 H new ATOM 0 HB3 CYS A 39 6.505 8.196 -6.628 1.00 0.00 H new ATOM 0 HG CYS A 39 8.373 6.046 -7.409 1.00 0.00 H new ATOM 523 N LEU A 40 4.132 5.729 -6.296 1.00 0.00 N ATOM 524 CA LEU A 40 3.479 5.128 -5.138 1.00 0.00 C ATOM 525 C LEU A 40 4.044 5.696 -3.840 1.00 0.00 C ATOM 526 O LEU A 40 3.299 6.002 -2.908 1.00 0.00 O ATOM 527 CB LEU A 40 3.653 3.609 -5.161 1.00 0.00 C ATOM 528 CG LEU A 40 3.787 2.969 -6.544 1.00 0.00 C ATOM 529 CD1 LEU A 40 5.253 2.820 -6.922 1.00 0.00 C ATOM 530 CD2 LEU A 40 3.086 1.620 -6.579 1.00 0.00 C ATOM 0 H LEU A 40 4.615 5.064 -6.900 1.00 0.00 H new ATOM 0 HA LEU A 40 2.416 5.366 -5.186 1.00 0.00 H new ATOM 0 HB2 LEU A 40 4.539 3.356 -4.578 1.00 0.00 H new ATOM 0 HB3 LEU A 40 2.799 3.158 -4.655 1.00 0.00 H new ATOM 0 HG LEU A 40 3.308 3.622 -7.273 1.00 0.00 H new ATOM 0 HD11 LEU A 40 5.330 2.363 -7.909 1.00 0.00 H new ATOM 0 HD12 LEU A 40 5.726 3.802 -6.939 1.00 0.00 H new ATOM 0 HD13 LEU A 40 5.755 2.188 -6.189 1.00 0.00 H new ATOM 0 HD21 LEU A 40 3.192 1.180 -7.571 1.00 0.00 H new ATOM 0 HD22 LEU A 40 3.534 0.958 -5.838 1.00 0.00 H new ATOM 0 HD23 LEU A 40 2.028 1.754 -6.353 1.00 0.00 H new ATOM 542 N CYS A 41 5.364 5.836 -3.786 1.00 0.00 N ATOM 543 CA CYS A 41 6.029 6.369 -2.603 1.00 0.00 C ATOM 544 C CYS A 41 5.508 7.763 -2.267 1.00 0.00 C ATOM 545 O CYS A 41 5.789 8.302 -1.196 1.00 0.00 O ATOM 546 CB CYS A 41 7.543 6.417 -2.822 1.00 0.00 C ATOM 547 SG CYS A 41 8.077 7.650 -4.053 1.00 0.00 S ATOM 0 H CYS A 41 5.995 5.588 -4.548 1.00 0.00 H new ATOM 0 HA CYS A 41 5.810 5.707 -1.765 1.00 0.00 H new ATOM 0 HB2 CYS A 41 8.030 6.634 -1.871 1.00 0.00 H new ATOM 0 HB3 CYS A 41 7.885 5.432 -3.138 1.00 0.00 H new ATOM 0 HG CYS A 41 7.845 7.197 -5.249 1.00 0.00 H new ATOM 552 N HIS A 42 4.745 8.342 -3.190 1.00 0.00 N ATOM 553 CA HIS A 42 4.183 9.673 -2.991 1.00 0.00 C ATOM 554 C HIS A 42 5.289 10.719 -2.885 1.00 0.00 C ATOM 555 O HIS A 42 5.323 11.504 -1.937 1.00 0.00 O ATOM 556 CB HIS A 42 3.315 9.701 -1.733 1.00 0.00 C ATOM 557 CG HIS A 42 2.075 8.869 -1.843 1.00 0.00 C ATOM 558 ND1 HIS A 42 1.829 7.776 -1.039 1.00 0.00 N ATOM 559 CD2 HIS A 42 1.007 8.976 -2.667 1.00 0.00 C ATOM 560 CE1 HIS A 42 0.664 7.245 -1.365 1.00 0.00 C ATOM 561 NE2 HIS A 42 0.144 7.955 -2.351 1.00 0.00 N ATOM 0 H HIS A 42 4.502 7.910 -4.082 1.00 0.00 H new ATOM 0 HA HIS A 42 3.563 9.912 -3.855 1.00 0.00 H new ATOM 0 HB2 HIS A 42 3.905 9.349 -0.887 1.00 0.00 H new ATOM 0 HB3 HIS A 42 3.033 10.732 -1.519 1.00 0.00 H new ATOM 0 HD2 HIS A 42 0.860 9.725 -3.431 1.00 0.00 H new ATOM 0 HE1 HIS A 42 0.213 6.378 -0.904 1.00 0.00 H new ATOM 0 HE2 HIS A 42 -0.752 7.774 -2.804 1.00 0.00 H new ATOM 570 N GLN A 43 6.190 10.723 -3.862 1.00 0.00 N ATOM 571 CA GLN A 43 7.297 11.672 -3.876 1.00 0.00 C ATOM 572 C GLN A 43 7.162 12.649 -5.039 1.00 0.00 C ATOM 573 O GLN A 43 6.454 12.380 -6.010 1.00 0.00 O ATOM 574 CB GLN A 43 8.631 10.930 -3.970 1.00 0.00 C ATOM 575 CG GLN A 43 9.091 10.335 -2.649 1.00 0.00 C ATOM 576 CD GLN A 43 9.744 11.360 -1.743 1.00 0.00 C ATOM 577 OE1 GLN A 43 9.547 12.564 -1.905 1.00 0.00 O ATOM 578 NE2 GLN A 43 10.528 10.886 -0.782 1.00 0.00 N ATOM 0 H GLN A 43 6.175 10.080 -4.654 1.00 0.00 H new ATOM 0 HA GLN A 43 7.269 12.238 -2.945 1.00 0.00 H new ATOM 0 HB2 GLN A 43 8.542 10.132 -4.707 1.00 0.00 H new ATOM 0 HB3 GLN A 43 9.394 11.617 -4.335 1.00 0.00 H new ATOM 0 HG2 GLN A 43 8.236 9.895 -2.136 1.00 0.00 H new ATOM 0 HG3 GLN A 43 9.796 9.527 -2.845 1.00 0.00 H new ATOM 0 HE21 GLN A 43 10.663 9.880 -0.684 1.00 0.00 H new ATOM 0 HE22 GLN A 43 10.995 11.528 -0.142 1.00 0.00 H new ATOM 587 N VAL A 44 7.845 13.784 -4.934 1.00 0.00 N ATOM 588 CA VAL A 44 7.802 14.801 -5.978 1.00 0.00 C ATOM 589 C VAL A 44 8.413 14.284 -7.275 1.00 0.00 C ATOM 590 O VAL A 44 9.627 14.110 -7.375 1.00 0.00 O ATOM 591 CB VAL A 44 8.546 16.080 -5.547 1.00 0.00 C ATOM 592 CG1 VAL A 44 7.862 16.717 -4.347 1.00 0.00 C ATOM 593 CG2 VAL A 44 10.003 15.769 -5.238 1.00 0.00 C ATOM 0 H VAL A 44 8.435 14.023 -4.137 1.00 0.00 H new ATOM 0 HA VAL A 44 6.751 15.039 -6.144 1.00 0.00 H new ATOM 0 HB VAL A 44 8.517 16.792 -6.371 1.00 0.00 H new ATOM 0 HG11 VAL A 44 8.401 17.619 -4.057 1.00 0.00 H new ATOM 0 HG12 VAL A 44 6.836 16.976 -4.608 1.00 0.00 H new ATOM 0 HG13 VAL A 44 7.858 16.013 -3.515 1.00 0.00 H new ATOM 0 HG21 VAL A 44 10.514 16.683 -4.935 1.00 0.00 H new ATOM 0 HG22 VAL A 44 10.056 15.039 -4.430 1.00 0.00 H new ATOM 0 HG23 VAL A 44 10.485 15.362 -6.127 1.00 0.00 H new ATOM 603 N SER A 45 7.563 14.040 -8.267 1.00 0.00 N ATOM 604 CA SER A 45 8.018 13.539 -9.559 1.00 0.00 C ATOM 605 C SER A 45 9.217 14.339 -10.060 1.00 0.00 C ATOM 606 O SER A 45 9.070 15.462 -10.542 1.00 0.00 O ATOM 607 CB SER A 45 6.884 13.602 -10.583 1.00 0.00 C ATOM 608 OG SER A 45 5.741 12.903 -10.122 1.00 0.00 O ATOM 0 H SER A 45 6.555 14.181 -8.201 1.00 0.00 H new ATOM 0 HA SER A 45 8.324 12.501 -9.431 1.00 0.00 H new ATOM 0 HB2 SER A 45 6.624 14.642 -10.778 1.00 0.00 H new ATOM 0 HB3 SER A 45 7.219 13.174 -11.528 1.00 0.00 H new ATOM 0 HG SER A 45 4.937 13.286 -10.530 1.00 0.00 H new ATOM 614 N TYR A 46 10.403 13.752 -9.942 1.00 0.00 N ATOM 615 CA TYR A 46 11.628 14.410 -10.380 1.00 0.00 C ATOM 616 C TYR A 46 11.759 14.360 -11.899 1.00 0.00 C ATOM 617 O TYR A 46 11.670 15.384 -12.576 1.00 0.00 O ATOM 618 CB TYR A 46 12.846 13.752 -9.730 1.00 0.00 C ATOM 619 CG TYR A 46 12.530 13.042 -8.433 1.00 0.00 C ATOM 620 CD1 TYR A 46 12.345 13.755 -7.255 1.00 0.00 C ATOM 621 CD2 TYR A 46 12.415 11.658 -8.386 1.00 0.00 C ATOM 622 CE1 TYR A 46 12.057 13.110 -6.067 1.00 0.00 C ATOM 623 CE2 TYR A 46 12.126 11.005 -7.203 1.00 0.00 C ATOM 624 CZ TYR A 46 11.948 11.735 -6.047 1.00 0.00 C ATOM 625 OH TYR A 46 11.660 11.090 -4.866 1.00 0.00 O ATOM 0 H TYR A 46 10.542 12.822 -9.547 1.00 0.00 H new ATOM 0 HA TYR A 46 11.580 15.454 -10.071 1.00 0.00 H new ATOM 0 HB2 TYR A 46 13.279 13.037 -10.430 1.00 0.00 H new ATOM 0 HB3 TYR A 46 13.603 14.513 -9.543 1.00 0.00 H new ATOM 0 HD1 TYR A 46 12.428 14.832 -7.268 1.00 0.00 H new ATOM 0 HD2 TYR A 46 12.554 11.083 -9.290 1.00 0.00 H new ATOM 0 HE1 TYR A 46 11.918 13.679 -5.160 1.00 0.00 H new ATOM 0 HE2 TYR A 46 12.040 9.929 -7.184 1.00 0.00 H new ATOM 0 HH TYR A 46 11.617 10.124 -5.023 1.00 0.00 H new ATOM 635 N GLY A 47 11.972 13.160 -12.430 1.00 0.00 N ATOM 636 CA GLY A 47 12.112 12.997 -13.865 1.00 0.00 C ATOM 637 C GLY A 47 12.422 11.566 -14.258 1.00 0.00 C ATOM 638 O GLY A 47 12.133 11.148 -15.379 1.00 0.00 O ATOM 0 H GLY A 47 12.050 12.297 -11.891 1.00 0.00 H new ATOM 0 HA2 GLY A 47 11.191 13.314 -14.355 1.00 0.00 H new ATOM 0 HA3 GLY A 47 12.907 13.650 -14.226 1.00 0.00 H new ATOM 642 N GLU A 48 13.014 10.815 -13.335 1.00 0.00 N ATOM 643 CA GLU A 48 13.366 9.423 -13.593 1.00 0.00 C ATOM 644 C GLU A 48 12.123 8.538 -13.585 1.00 0.00 C ATOM 645 O GLU A 48 12.004 7.625 -12.768 1.00 0.00 O ATOM 646 CB GLU A 48 14.368 8.925 -12.550 1.00 0.00 C ATOM 647 CG GLU A 48 15.818 9.137 -12.949 1.00 0.00 C ATOM 648 CD GLU A 48 16.791 8.500 -11.976 1.00 0.00 C ATOM 649 OE1 GLU A 48 16.866 7.254 -11.942 1.00 0.00 O ATOM 650 OE2 GLU A 48 17.476 9.248 -11.248 1.00 0.00 O ATOM 0 H GLU A 48 13.260 11.147 -12.402 1.00 0.00 H new ATOM 0 HA GLU A 48 13.824 9.367 -14.580 1.00 0.00 H new ATOM 0 HB2 GLU A 48 14.181 9.437 -11.606 1.00 0.00 H new ATOM 0 HB3 GLU A 48 14.200 7.862 -12.375 1.00 0.00 H new ATOM 0 HG2 GLU A 48 15.981 8.722 -13.944 1.00 0.00 H new ATOM 0 HG3 GLU A 48 16.021 10.206 -13.012 1.00 0.00 H new ATOM 657 N MET A 49 11.200 8.815 -14.500 1.00 0.00 N ATOM 658 CA MET A 49 9.967 8.043 -14.599 1.00 0.00 C ATOM 659 C MET A 49 9.896 7.299 -15.928 1.00 0.00 C ATOM 660 O MET A 49 10.604 7.636 -16.877 1.00 0.00 O ATOM 661 CB MET A 49 8.752 8.961 -14.450 1.00 0.00 C ATOM 662 CG MET A 49 8.845 9.904 -13.261 1.00 0.00 C ATOM 663 SD MET A 49 7.269 10.688 -12.871 1.00 0.00 S ATOM 664 CE MET A 49 6.663 9.607 -11.577 1.00 0.00 C ATOM 0 H MET A 49 11.282 9.568 -15.183 1.00 0.00 H new ATOM 0 HA MET A 49 9.961 7.310 -13.792 1.00 0.00 H new ATOM 0 HB2 MET A 49 8.637 9.548 -15.361 1.00 0.00 H new ATOM 0 HB3 MET A 49 7.855 8.350 -14.349 1.00 0.00 H new ATOM 0 HG2 MET A 49 9.196 9.351 -12.390 1.00 0.00 H new ATOM 0 HG3 MET A 49 9.587 10.674 -13.470 1.00 0.00 H new ATOM 0 HE1 MET A 49 5.775 10.046 -11.122 1.00 0.00 H new ATOM 0 HE2 MET A 49 6.409 8.636 -12.003 1.00 0.00 H new ATOM 0 HE3 MET A 49 7.435 9.480 -10.818 1.00 0.00 H new ATOM 674 N ILE A 50 9.038 6.286 -15.989 1.00 0.00 N ATOM 675 CA ILE A 50 8.876 5.495 -17.203 1.00 0.00 C ATOM 676 C ILE A 50 7.439 5.555 -17.709 1.00 0.00 C ATOM 677 O ILE A 50 7.187 5.441 -18.908 1.00 0.00 O ATOM 678 CB ILE A 50 9.266 4.023 -16.972 1.00 0.00 C ATOM 679 CG1 ILE A 50 8.097 3.254 -16.353 1.00 0.00 C ATOM 680 CG2 ILE A 50 10.497 3.935 -16.082 1.00 0.00 C ATOM 681 CD1 ILE A 50 8.011 3.393 -14.849 1.00 0.00 C ATOM 0 H ILE A 50 8.445 5.994 -15.212 1.00 0.00 H new ATOM 0 HA ILE A 50 9.541 5.925 -17.952 1.00 0.00 H new ATOM 0 HB ILE A 50 9.505 3.570 -17.934 1.00 0.00 H new ATOM 0 HG12 ILE A 50 7.166 3.606 -16.796 1.00 0.00 H new ATOM 0 HG13 ILE A 50 8.192 2.198 -16.607 1.00 0.00 H new ATOM 0 HG21 ILE A 50 10.760 2.889 -15.928 1.00 0.00 H new ATOM 0 HG22 ILE A 50 11.329 4.452 -16.560 1.00 0.00 H new ATOM 0 HG23 ILE A 50 10.284 4.401 -15.120 1.00 0.00 H new ATOM 0 HD11 ILE A 50 7.159 2.822 -14.479 1.00 0.00 H new ATOM 0 HD12 ILE A 50 8.927 3.014 -14.396 1.00 0.00 H new ATOM 0 HD13 ILE A 50 7.885 4.444 -14.587 1.00 0.00 H new ATOM 693 N GLY A 51 6.498 5.735 -16.787 1.00 0.00 N ATOM 694 CA GLY A 51 5.098 5.809 -17.159 1.00 0.00 C ATOM 695 C GLY A 51 4.529 4.459 -17.547 1.00 0.00 C ATOM 696 O GLY A 51 5.096 3.755 -18.384 1.00 0.00 O ATOM 0 H GLY A 51 6.681 5.831 -15.788 1.00 0.00 H new ATOM 0 HA2 GLY A 51 4.525 6.215 -16.326 1.00 0.00 H new ATOM 0 HA3 GLY A 51 4.983 6.502 -17.993 1.00 0.00 H new ATOM 700 N CYS A 52 3.407 4.093 -16.937 1.00 0.00 N ATOM 701 CA CYS A 52 2.761 2.817 -17.221 1.00 0.00 C ATOM 702 C CYS A 52 2.083 2.843 -18.588 1.00 0.00 C ATOM 703 O CYS A 52 1.317 3.756 -18.895 1.00 0.00 O ATOM 704 CB CYS A 52 1.734 2.489 -16.136 1.00 0.00 C ATOM 705 SG CYS A 52 1.165 0.758 -16.150 1.00 0.00 S ATOM 0 H CYS A 52 2.925 4.663 -16.242 1.00 0.00 H new ATOM 0 HA CYS A 52 3.529 2.043 -17.231 1.00 0.00 H new ATOM 0 HB2 CYS A 52 2.168 2.710 -15.161 1.00 0.00 H new ATOM 0 HB3 CYS A 52 0.872 3.145 -16.257 1.00 0.00 H new ATOM 0 HG CYS A 52 1.194 0.282 -14.941 1.00 0.00 H new ATOM 710 N ASP A 53 2.371 1.835 -19.403 1.00 0.00 N ATOM 711 CA ASP A 53 1.788 1.740 -20.737 1.00 0.00 C ATOM 712 C ASP A 53 0.267 1.654 -20.660 1.00 0.00 C ATOM 713 O ASP A 53 -0.436 2.098 -21.567 1.00 0.00 O ATOM 714 CB ASP A 53 2.344 0.521 -21.474 1.00 0.00 C ATOM 715 CG ASP A 53 1.921 0.482 -22.930 1.00 0.00 C ATOM 716 OD1 ASP A 53 2.147 1.484 -23.639 1.00 0.00 O ATOM 717 OD2 ASP A 53 1.364 -0.550 -23.359 1.00 0.00 O ATOM 0 H ASP A 53 3.004 1.072 -19.164 1.00 0.00 H new ATOM 0 HA ASP A 53 2.055 2.641 -21.289 1.00 0.00 H new ATOM 0 HB2 ASP A 53 3.432 0.530 -21.415 1.00 0.00 H new ATOM 0 HB3 ASP A 53 2.005 -0.387 -20.976 1.00 0.00 H new ATOM 722 N ASN A 54 -0.234 1.078 -19.572 1.00 0.00 N ATOM 723 CA ASN A 54 -1.672 0.931 -19.378 1.00 0.00 C ATOM 724 C ASN A 54 -2.348 2.295 -19.269 1.00 0.00 C ATOM 725 O ASN A 54 -2.081 3.076 -18.356 1.00 0.00 O ATOM 726 CB ASN A 54 -1.957 0.107 -18.121 1.00 0.00 C ATOM 727 CG ASN A 54 -3.441 -0.097 -17.887 1.00 0.00 C ATOM 728 OD1 ASN A 54 -4.237 -0.079 -18.826 1.00 0.00 O ATOM 729 ND2 ASN A 54 -3.821 -0.292 -16.630 1.00 0.00 N ATOM 0 H ASN A 54 0.334 0.705 -18.811 1.00 0.00 H new ATOM 0 HA ASN A 54 -2.079 0.411 -20.245 1.00 0.00 H new ATOM 0 HB2 ASN A 54 -1.469 -0.864 -18.208 1.00 0.00 H new ATOM 0 HB3 ASN A 54 -1.521 0.607 -17.256 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -4.807 -0.435 -16.412 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -3.127 -0.299 -15.883 1.00 0.00 H new ATOM 736 N PRO A 55 -3.245 2.588 -20.222 1.00 0.00 N ATOM 737 CA PRO A 55 -3.978 3.857 -20.255 1.00 0.00 C ATOM 738 C PRO A 55 -4.997 3.967 -19.126 1.00 0.00 C ATOM 739 O PRO A 55 -5.446 5.062 -18.787 1.00 0.00 O ATOM 740 CB PRO A 55 -4.686 3.823 -21.612 1.00 0.00 C ATOM 741 CG PRO A 55 -4.822 2.374 -21.931 1.00 0.00 C ATOM 742 CD PRO A 55 -3.612 1.704 -21.341 1.00 0.00 C ATOM 0 HA PRO A 55 -3.316 4.713 -20.125 1.00 0.00 H new ATOM 0 HB2 PRO A 55 -5.660 4.311 -21.563 1.00 0.00 H new ATOM 0 HB3 PRO A 55 -4.106 4.344 -22.374 1.00 0.00 H new ATOM 0 HG2 PRO A 55 -5.739 1.966 -21.507 1.00 0.00 H new ATOM 0 HG3 PRO A 55 -4.870 2.215 -23.008 1.00 0.00 H new ATOM 0 HD2 PRO A 55 -3.839 0.694 -20.998 1.00 0.00 H new ATOM 0 HD3 PRO A 55 -2.804 1.620 -22.068 1.00 0.00 H new ATOM 750 N ASP A 56 -5.356 2.827 -18.547 1.00 0.00 N ATOM 751 CA ASP A 56 -6.321 2.796 -17.453 1.00 0.00 C ATOM 752 C ASP A 56 -5.653 3.152 -16.129 1.00 0.00 C ATOM 753 O ASP A 56 -6.247 3.819 -15.281 1.00 0.00 O ATOM 754 CB ASP A 56 -6.970 1.415 -17.357 1.00 0.00 C ATOM 755 CG ASP A 56 -7.515 0.936 -18.688 1.00 0.00 C ATOM 756 OD1 ASP A 56 -8.426 1.598 -19.229 1.00 0.00 O ATOM 757 OD2 ASP A 56 -7.029 -0.099 -19.190 1.00 0.00 O ATOM 0 H ASP A 56 -4.994 1.912 -18.816 1.00 0.00 H new ATOM 0 HA ASP A 56 -7.093 3.538 -17.660 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -6.237 0.697 -16.989 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -7.779 1.447 -16.627 1.00 0.00 H new ATOM 762 N CYS A 57 -4.415 2.701 -15.957 1.00 0.00 N ATOM 763 CA CYS A 57 -3.666 2.970 -14.735 1.00 0.00 C ATOM 764 C CYS A 57 -3.823 4.426 -14.310 1.00 0.00 C ATOM 765 O CYS A 57 -3.463 5.342 -15.049 1.00 0.00 O ATOM 766 CB CYS A 57 -2.185 2.643 -14.938 1.00 0.00 C ATOM 767 SG CYS A 57 -1.303 2.207 -13.405 1.00 0.00 S ATOM 0 H CYS A 57 -3.909 2.147 -16.648 1.00 0.00 H new ATOM 0 HA CYS A 57 -4.067 2.335 -13.945 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -2.100 1.815 -15.642 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -1.694 3.502 -15.396 1.00 0.00 H new ATOM 0 HG CYS A 57 -0.060 1.945 -13.679 1.00 0.00 H new ATOM 772 N SER A 58 -4.364 4.633 -13.113 1.00 0.00 N ATOM 773 CA SER A 58 -4.573 5.978 -12.590 1.00 0.00 C ATOM 774 C SER A 58 -3.242 6.694 -12.387 1.00 0.00 C ATOM 775 O SER A 58 -3.071 7.840 -12.805 1.00 0.00 O ATOM 776 CB SER A 58 -5.341 5.920 -11.268 1.00 0.00 C ATOM 777 OG SER A 58 -6.675 5.488 -11.471 1.00 0.00 O ATOM 0 H SER A 58 -4.665 3.886 -12.487 1.00 0.00 H new ATOM 0 HA SER A 58 -5.160 6.538 -13.318 1.00 0.00 H new ATOM 0 HB2 SER A 58 -4.836 5.241 -10.580 1.00 0.00 H new ATOM 0 HB3 SER A 58 -5.342 6.905 -10.801 1.00 0.00 H new ATOM 0 HG SER A 58 -7.144 5.458 -10.611 1.00 0.00 H new ATOM 783 N ILE A 59 -2.301 6.011 -11.743 1.00 0.00 N ATOM 784 CA ILE A 59 -0.985 6.582 -11.486 1.00 0.00 C ATOM 785 C ILE A 59 -0.154 6.646 -12.763 1.00 0.00 C ATOM 786 O ILE A 59 0.208 7.728 -13.225 1.00 0.00 O ATOM 787 CB ILE A 59 -0.216 5.768 -10.428 1.00 0.00 C ATOM 788 CG1 ILE A 59 -1.034 5.666 -9.138 1.00 0.00 C ATOM 789 CG2 ILE A 59 1.139 6.403 -10.153 1.00 0.00 C ATOM 790 CD1 ILE A 59 -0.525 4.609 -8.183 1.00 0.00 C ATOM 0 H ILE A 59 -2.426 5.062 -11.390 1.00 0.00 H new ATOM 0 HA ILE A 59 -1.147 7.592 -11.110 1.00 0.00 H new ATOM 0 HB ILE A 59 -0.052 4.762 -10.813 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -1.026 6.633 -8.635 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -2.071 5.447 -9.391 1.00 0.00 H new ATOM 0 HG21 ILE A 59 1.670 5.816 -9.403 1.00 0.00 H new ATOM 0 HG22 ILE A 59 1.722 6.429 -11.074 1.00 0.00 H new ATOM 0 HG23 ILE A 59 0.997 7.419 -9.785 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -1.152 4.592 -7.291 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -0.559 3.634 -8.668 1.00 0.00 H new ATOM 0 HD13 ILE A 59 0.502 4.838 -7.900 1.00 0.00 H new ATOM 802 N GLU A 60 0.141 5.481 -13.330 1.00 0.00 N ATOM 803 CA GLU A 60 0.928 5.406 -14.555 1.00 0.00 C ATOM 804 C GLU A 60 2.165 6.294 -14.462 1.00 0.00 C ATOM 805 O GLU A 60 2.576 6.910 -15.446 1.00 0.00 O ATOM 806 CB GLU A 60 0.079 5.819 -15.759 1.00 0.00 C ATOM 807 CG GLU A 60 -0.237 7.305 -15.800 1.00 0.00 C ATOM 808 CD GLU A 60 -0.487 7.810 -17.207 1.00 0.00 C ATOM 809 OE1 GLU A 60 0.366 7.566 -18.086 1.00 0.00 O ATOM 810 OE2 GLU A 60 -1.536 8.451 -17.430 1.00 0.00 O ATOM 0 H GLU A 60 -0.153 4.577 -12.961 1.00 0.00 H new ATOM 0 HA GLU A 60 1.252 4.374 -14.686 1.00 0.00 H new ATOM 0 HB2 GLU A 60 0.602 5.542 -16.674 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -0.855 5.258 -15.744 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -1.115 7.503 -15.186 1.00 0.00 H new ATOM 0 HG3 GLU A 60 0.591 7.861 -15.360 1.00 0.00 H new ATOM 817 N TRP A 61 2.754 6.356 -13.274 1.00 0.00 N ATOM 818 CA TRP A 61 3.944 7.169 -13.051 1.00 0.00 C ATOM 819 C TRP A 61 4.692 6.711 -11.804 1.00 0.00 C ATOM 820 O TRP A 61 4.127 6.666 -10.711 1.00 0.00 O ATOM 821 CB TRP A 61 3.561 8.644 -12.918 1.00 0.00 C ATOM 822 CG TRP A 61 3.157 9.273 -14.218 1.00 0.00 C ATOM 823 CD1 TRP A 61 1.915 9.726 -14.557 1.00 0.00 C ATOM 824 CD2 TRP A 61 3.999 9.515 -15.350 1.00 0.00 C ATOM 825 NE1 TRP A 61 1.933 10.236 -15.833 1.00 0.00 N ATOM 826 CE2 TRP A 61 3.200 10.119 -16.341 1.00 0.00 C ATOM 827 CE3 TRP A 61 5.349 9.283 -15.624 1.00 0.00 C ATOM 828 CZ2 TRP A 61 3.708 10.491 -17.583 1.00 0.00 C ATOM 829 CZ3 TRP A 61 5.853 9.652 -16.856 1.00 0.00 C ATOM 830 CH2 TRP A 61 5.034 10.251 -17.823 1.00 0.00 C ATOM 0 H TRP A 61 2.427 5.853 -12.449 1.00 0.00 H new ATOM 0 HA TRP A 61 4.602 7.047 -13.911 1.00 0.00 H new ATOM 0 HB2 TRP A 61 2.740 8.736 -12.207 1.00 0.00 H new ATOM 0 HB3 TRP A 61 4.405 9.195 -12.503 1.00 0.00 H new ATOM 0 HD1 TRP A 61 1.046 9.689 -13.917 1.00 0.00 H new ATOM 0 HE1 TRP A 61 1.133 10.637 -16.322 1.00 0.00 H new ATOM 0 HE3 TRP A 61 5.988 8.823 -14.885 1.00 0.00 H new ATOM 0 HZ2 TRP A 61 3.079 10.952 -18.330 1.00 0.00 H new ATOM 0 HZ3 TRP A 61 6.895 9.476 -17.078 1.00 0.00 H new ATOM 0 HH2 TRP A 61 5.458 10.529 -18.777 1.00 0.00 H new ATOM 841 N PHE A 62 5.965 6.371 -11.974 1.00 0.00 N ATOM 842 CA PHE A 62 6.790 5.916 -10.861 1.00 0.00 C ATOM 843 C PHE A 62 8.265 6.204 -11.124 1.00 0.00 C ATOM 844 O PHE A 62 8.631 6.714 -12.183 1.00 0.00 O ATOM 845 CB PHE A 62 6.585 4.417 -10.627 1.00 0.00 C ATOM 846 CG PHE A 62 5.155 3.979 -10.765 1.00 0.00 C ATOM 847 CD1 PHE A 62 4.280 4.080 -9.696 1.00 0.00 C ATOM 848 CD2 PHE A 62 4.686 3.467 -11.964 1.00 0.00 C ATOM 849 CE1 PHE A 62 2.964 3.676 -9.819 1.00 0.00 C ATOM 850 CE2 PHE A 62 3.371 3.063 -12.094 1.00 0.00 C ATOM 851 CZ PHE A 62 2.508 3.169 -11.021 1.00 0.00 C ATOM 0 H PHE A 62 6.448 6.402 -12.872 1.00 0.00 H new ATOM 0 HA PHE A 62 6.485 6.462 -9.968 1.00 0.00 H new ATOM 0 HB2 PHE A 62 7.197 3.860 -11.336 1.00 0.00 H new ATOM 0 HB3 PHE A 62 6.940 4.161 -9.629 1.00 0.00 H new ATOM 0 HD1 PHE A 62 4.630 4.479 -8.755 1.00 0.00 H new ATOM 0 HD2 PHE A 62 5.356 3.383 -12.807 1.00 0.00 H new ATOM 0 HE1 PHE A 62 2.293 3.756 -8.977 1.00 0.00 H new ATOM 0 HE2 PHE A 62 3.018 2.665 -13.034 1.00 0.00 H new ATOM 0 HZ PHE A 62 1.479 2.856 -11.121 1.00 0.00 H new ATOM 861 N HIS A 63 9.109 5.873 -10.151 1.00 0.00 N ATOM 862 CA HIS A 63 10.545 6.096 -10.276 1.00 0.00 C ATOM 863 C HIS A 63 11.274 4.788 -10.567 1.00 0.00 C ATOM 864 O HIS A 63 10.667 3.717 -10.585 1.00 0.00 O ATOM 865 CB HIS A 63 11.097 6.728 -8.999 1.00 0.00 C ATOM 866 CG HIS A 63 10.450 8.032 -8.648 1.00 0.00 C ATOM 867 ND1 HIS A 63 9.729 8.226 -7.488 1.00 0.00 N ATOM 868 CD2 HIS A 63 10.420 9.212 -9.310 1.00 0.00 C ATOM 869 CE1 HIS A 63 9.281 9.469 -7.454 1.00 0.00 C ATOM 870 NE2 HIS A 63 9.687 10.089 -8.547 1.00 0.00 N ATOM 0 H HIS A 63 8.823 5.450 -9.268 1.00 0.00 H new ATOM 0 HA HIS A 63 10.711 6.777 -11.110 1.00 0.00 H new ATOM 0 HB2 HIS A 63 10.963 6.031 -8.172 1.00 0.00 H new ATOM 0 HB3 HIS A 63 12.170 6.884 -9.115 1.00 0.00 H new ATOM 0 HD1 HIS A 63 9.567 7.521 -6.769 1.00 0.00 H new ATOM 0 HD2 HIS A 63 10.886 9.425 -10.261 1.00 0.00 H new ATOM 0 HE1 HIS A 63 8.684 9.904 -6.666 1.00 0.00 H new ATOM 878 N PHE A 64 12.580 4.882 -10.795 1.00 0.00 N ATOM 879 CA PHE A 64 13.392 3.707 -11.087 1.00 0.00 C ATOM 880 C PHE A 64 13.925 3.081 -9.802 1.00 0.00 C ATOM 881 O PHE A 64 13.935 1.860 -9.651 1.00 0.00 O ATOM 882 CB PHE A 64 14.556 4.080 -12.007 1.00 0.00 C ATOM 883 CG PHE A 64 14.141 4.893 -13.200 1.00 0.00 C ATOM 884 CD1 PHE A 64 12.804 5.006 -13.546 1.00 0.00 C ATOM 885 CD2 PHE A 64 15.088 5.543 -13.975 1.00 0.00 C ATOM 886 CE1 PHE A 64 12.419 5.754 -14.643 1.00 0.00 C ATOM 887 CE2 PHE A 64 14.708 6.292 -15.073 1.00 0.00 C ATOM 888 CZ PHE A 64 13.372 6.396 -15.408 1.00 0.00 C ATOM 0 H PHE A 64 13.099 5.760 -10.783 1.00 0.00 H new ATOM 0 HA PHE A 64 12.760 2.976 -11.591 1.00 0.00 H new ATOM 0 HB2 PHE A 64 15.295 4.640 -11.435 1.00 0.00 H new ATOM 0 HB3 PHE A 64 15.044 3.168 -12.351 1.00 0.00 H new ATOM 0 HD1 PHE A 64 12.054 4.504 -12.952 1.00 0.00 H new ATOM 0 HD2 PHE A 64 16.134 5.464 -13.719 1.00 0.00 H new ATOM 0 HE1 PHE A 64 11.374 5.836 -14.901 1.00 0.00 H new ATOM 0 HE2 PHE A 64 15.455 6.795 -15.668 1.00 0.00 H new ATOM 0 HZ PHE A 64 13.073 6.979 -16.267 1.00 0.00 H new ATOM 898 N ALA A 65 14.369 3.928 -8.878 1.00 0.00 N ATOM 899 CA ALA A 65 14.902 3.459 -7.605 1.00 0.00 C ATOM 900 C ALA A 65 13.790 2.931 -6.705 1.00 0.00 C ATOM 901 O ALA A 65 14.034 2.545 -5.561 1.00 0.00 O ATOM 902 CB ALA A 65 15.662 4.577 -6.908 1.00 0.00 C ATOM 0 H ALA A 65 14.370 4.942 -8.988 1.00 0.00 H new ATOM 0 HA ALA A 65 15.590 2.638 -7.807 1.00 0.00 H new ATOM 0 HB1 ALA A 65 16.055 4.213 -5.959 1.00 0.00 H new ATOM 0 HB2 ALA A 65 16.487 4.905 -7.540 1.00 0.00 H new ATOM 0 HB3 ALA A 65 14.990 5.415 -6.725 1.00 0.00 H new ATOM 908 N CYS A 66 12.568 2.917 -7.228 1.00 0.00 N ATOM 909 CA CYS A 66 11.418 2.438 -6.472 1.00 0.00 C ATOM 910 C CYS A 66 10.979 1.061 -6.963 1.00 0.00 C ATOM 911 O CYS A 66 10.491 0.239 -6.187 1.00 0.00 O ATOM 912 CB CYS A 66 10.257 3.427 -6.588 1.00 0.00 C ATOM 913 SG CYS A 66 10.372 4.846 -5.451 1.00 0.00 S ATOM 0 H CYS A 66 12.349 3.232 -8.173 1.00 0.00 H new ATOM 0 HA CYS A 66 11.712 2.354 -5.426 1.00 0.00 H new ATOM 0 HB2 CYS A 66 10.211 3.798 -7.612 1.00 0.00 H new ATOM 0 HB3 CYS A 66 9.323 2.898 -6.399 1.00 0.00 H new ATOM 0 HG CYS A 66 9.372 5.651 -5.659 1.00 0.00 H new ATOM 918 N VAL A 67 11.157 0.817 -8.258 1.00 0.00 N ATOM 919 CA VAL A 67 10.782 -0.460 -8.853 1.00 0.00 C ATOM 920 C VAL A 67 12.001 -1.188 -9.407 1.00 0.00 C ATOM 921 O VAL A 67 12.102 -2.411 -9.316 1.00 0.00 O ATOM 922 CB VAL A 67 9.753 -0.271 -9.984 1.00 0.00 C ATOM 923 CG1 VAL A 67 8.479 0.364 -9.446 1.00 0.00 C ATOM 924 CG2 VAL A 67 10.344 0.568 -11.106 1.00 0.00 C ATOM 0 H VAL A 67 11.558 1.487 -8.914 1.00 0.00 H new ATOM 0 HA VAL A 67 10.334 -1.059 -8.060 1.00 0.00 H new ATOM 0 HB VAL A 67 9.499 -1.251 -10.389 1.00 0.00 H new ATOM 0 HG11 VAL A 67 7.764 0.490 -10.259 1.00 0.00 H new ATOM 0 HG12 VAL A 67 8.047 -0.279 -8.679 1.00 0.00 H new ATOM 0 HG13 VAL A 67 8.712 1.337 -9.014 1.00 0.00 H new ATOM 0 HG21 VAL A 67 9.604 0.692 -11.897 1.00 0.00 H new ATOM 0 HG22 VAL A 67 10.628 1.546 -10.718 1.00 0.00 H new ATOM 0 HG23 VAL A 67 11.225 0.068 -11.509 1.00 0.00 H new ATOM 934 N GLY A 68 12.927 -0.427 -9.983 1.00 0.00 N ATOM 935 CA GLY A 68 14.128 -1.017 -10.544 1.00 0.00 C ATOM 936 C GLY A 68 14.233 -0.807 -12.042 1.00 0.00 C ATOM 937 O GLY A 68 14.080 -1.749 -12.820 1.00 0.00 O ATOM 0 H GLY A 68 12.867 0.587 -10.071 1.00 0.00 H new ATOM 0 HA2 GLY A 68 15.003 -0.585 -10.058 1.00 0.00 H new ATOM 0 HA3 GLY A 68 14.139 -2.085 -10.329 1.00 0.00 H new ATOM 941 N LEU A 69 14.493 0.431 -12.447 1.00 0.00 N ATOM 942 CA LEU A 69 14.616 0.763 -13.862 1.00 0.00 C ATOM 943 C LEU A 69 15.829 1.655 -14.109 1.00 0.00 C ATOM 944 O LEU A 69 15.691 2.843 -14.402 1.00 0.00 O ATOM 945 CB LEU A 69 13.347 1.461 -14.355 1.00 0.00 C ATOM 946 CG LEU A 69 12.146 0.556 -14.627 1.00 0.00 C ATOM 947 CD1 LEU A 69 10.846 1.295 -14.348 1.00 0.00 C ATOM 948 CD2 LEU A 69 12.175 0.047 -16.061 1.00 0.00 C ATOM 0 H LEU A 69 14.623 1.222 -11.816 1.00 0.00 H new ATOM 0 HA LEU A 69 14.752 -0.165 -14.417 1.00 0.00 H new ATOM 0 HB2 LEU A 69 13.055 2.206 -13.615 1.00 0.00 H new ATOM 0 HB3 LEU A 69 13.586 2.000 -15.272 1.00 0.00 H new ATOM 0 HG LEU A 69 12.203 -0.302 -13.957 1.00 0.00 H new ATOM 0 HD11 LEU A 69 10.002 0.635 -14.547 1.00 0.00 H new ATOM 0 HD12 LEU A 69 10.823 1.609 -13.304 1.00 0.00 H new ATOM 0 HD13 LEU A 69 10.781 2.172 -14.992 1.00 0.00 H new ATOM 0 HD21 LEU A 69 11.312 -0.596 -16.236 1.00 0.00 H new ATOM 0 HD22 LEU A 69 12.143 0.893 -16.748 1.00 0.00 H new ATOM 0 HD23 LEU A 69 13.090 -0.521 -16.227 1.00 0.00 H new ATOM 960 N THR A 70 17.019 1.073 -13.991 1.00 0.00 N ATOM 961 CA THR A 70 18.256 1.813 -14.202 1.00 0.00 C ATOM 962 C THR A 70 18.035 2.997 -15.136 1.00 0.00 C ATOM 963 O THR A 70 18.418 4.126 -14.826 1.00 0.00 O ATOM 964 CB THR A 70 19.358 0.910 -14.788 1.00 0.00 C ATOM 965 OG1 THR A 70 18.799 0.025 -15.765 1.00 0.00 O ATOM 966 CG2 THR A 70 20.034 0.101 -13.691 1.00 0.00 C ATOM 0 H THR A 70 17.151 0.091 -13.750 1.00 0.00 H new ATOM 0 HA THR A 70 18.577 2.178 -13.226 1.00 0.00 H new ATOM 0 HB THR A 70 20.105 1.547 -15.261 1.00 0.00 H new ATOM 0 HG1 THR A 70 19.506 -0.544 -16.134 1.00 0.00 H new ATOM 0 HG21 THR A 70 20.808 -0.529 -14.128 1.00 0.00 H new ATOM 0 HG22 THR A 70 20.484 0.778 -12.965 1.00 0.00 H new ATOM 0 HG23 THR A 70 19.294 -0.526 -13.193 1.00 0.00 H new ATOM 974 N THR A 71 17.415 2.734 -16.282 1.00 0.00 N ATOM 975 CA THR A 71 17.144 3.778 -17.262 1.00 0.00 C ATOM 976 C THR A 71 15.733 3.651 -17.825 1.00 0.00 C ATOM 977 O THR A 71 15.172 2.556 -17.882 1.00 0.00 O ATOM 978 CB THR A 71 18.154 3.734 -18.424 1.00 0.00 C ATOM 979 OG1 THR A 71 19.410 3.226 -17.962 1.00 0.00 O ATOM 980 CG2 THR A 71 18.350 5.118 -19.023 1.00 0.00 C ATOM 0 H THR A 71 17.091 1.806 -16.554 1.00 0.00 H new ATOM 0 HA THR A 71 17.241 4.731 -16.743 1.00 0.00 H new ATOM 0 HB THR A 71 17.758 3.074 -19.196 1.00 0.00 H new ATOM 0 HG1 THR A 71 20.046 3.200 -18.707 1.00 0.00 H new ATOM 0 HG21 THR A 71 19.067 5.062 -19.842 1.00 0.00 H new ATOM 0 HG22 THR A 71 17.397 5.489 -19.400 1.00 0.00 H new ATOM 0 HG23 THR A 71 18.726 5.796 -18.257 1.00 0.00 H new ATOM 988 N LYS A 72 15.163 4.777 -18.241 1.00 0.00 N ATOM 989 CA LYS A 72 13.817 4.792 -18.802 1.00 0.00 C ATOM 990 C LYS A 72 13.717 3.854 -20.001 1.00 0.00 C ATOM 991 O LYS A 72 14.399 4.026 -21.012 1.00 0.00 O ATOM 992 CB LYS A 72 13.432 6.213 -19.219 1.00 0.00 C ATOM 993 CG LYS A 72 11.961 6.369 -19.562 1.00 0.00 C ATOM 994 CD LYS A 72 11.613 7.812 -19.885 1.00 0.00 C ATOM 995 CE LYS A 72 10.139 7.968 -20.225 1.00 0.00 C ATOM 996 NZ LYS A 72 9.879 7.757 -21.676 1.00 0.00 N ATOM 0 H LYS A 72 15.613 5.692 -18.200 1.00 0.00 H new ATOM 0 HA LYS A 72 13.126 4.446 -18.033 1.00 0.00 H new ATOM 0 HB2 LYS A 72 13.683 6.900 -18.411 1.00 0.00 H new ATOM 0 HB3 LYS A 72 14.031 6.504 -20.082 1.00 0.00 H new ATOM 0 HG2 LYS A 72 11.716 5.735 -20.414 1.00 0.00 H new ATOM 0 HG3 LYS A 72 11.353 6.026 -18.725 1.00 0.00 H new ATOM 0 HD2 LYS A 72 11.860 8.446 -19.034 1.00 0.00 H new ATOM 0 HD3 LYS A 72 12.219 8.154 -20.724 1.00 0.00 H new ATOM 0 HE2 LYS A 72 9.555 7.254 -19.644 1.00 0.00 H new ATOM 0 HE3 LYS A 72 9.803 8.964 -19.937 1.00 0.00 H new ATOM 0 HZ1 LYS A 72 9.446 8.612 -22.079 1.00 0.00 H new ATOM 0 HZ2 LYS A 72 10.776 7.560 -22.164 1.00 0.00 H new ATOM 0 HZ3 LYS A 72 9.234 6.951 -21.799 1.00 0.00 H new ATOM 1010 N PRO A 73 12.847 2.840 -19.890 1.00 0.00 N ATOM 1011 CA PRO A 73 12.636 1.857 -20.956 1.00 0.00 C ATOM 1012 C PRO A 73 11.930 2.458 -22.167 1.00 0.00 C ATOM 1013 O PRO A 73 12.027 1.934 -23.277 1.00 0.00 O ATOM 1014 CB PRO A 73 11.751 0.798 -20.293 1.00 0.00 C ATOM 1015 CG PRO A 73 11.042 1.525 -19.203 1.00 0.00 C ATOM 1016 CD PRO A 73 12.001 2.575 -18.713 1.00 0.00 C ATOM 0 HA PRO A 73 13.578 1.465 -21.341 1.00 0.00 H new ATOM 0 HB2 PRO A 73 11.047 0.368 -21.005 1.00 0.00 H new ATOM 0 HB3 PRO A 73 12.347 -0.025 -19.898 1.00 0.00 H new ATOM 0 HG2 PRO A 73 10.122 1.978 -19.571 1.00 0.00 H new ATOM 0 HG3 PRO A 73 10.763 0.845 -18.398 1.00 0.00 H new ATOM 0 HD2 PRO A 73 11.479 3.473 -18.383 1.00 0.00 H new ATOM 0 HD3 PRO A 73 12.589 2.219 -17.867 1.00 0.00 H new ATOM 1024 N ARG A 74 11.222 3.560 -21.947 1.00 0.00 N ATOM 1025 CA ARG A 74 10.500 4.232 -23.020 1.00 0.00 C ATOM 1026 C ARG A 74 9.955 3.221 -24.025 1.00 0.00 C ATOM 1027 O ARG A 74 10.046 3.422 -25.235 1.00 0.00 O ATOM 1028 CB ARG A 74 11.414 5.232 -23.731 1.00 0.00 C ATOM 1029 CG ARG A 74 10.678 6.159 -24.685 1.00 0.00 C ATOM 1030 CD ARG A 74 11.588 7.261 -25.203 1.00 0.00 C ATOM 1031 NE ARG A 74 10.868 8.214 -26.044 1.00 0.00 N ATOM 1032 CZ ARG A 74 11.457 8.981 -26.955 1.00 0.00 C ATOM 1033 NH1 ARG A 74 12.768 8.906 -27.142 1.00 0.00 N ATOM 1034 NH2 ARG A 74 10.735 9.824 -27.681 1.00 0.00 N ATOM 0 H ARG A 74 11.133 4.007 -21.035 1.00 0.00 H new ATOM 0 HA ARG A 74 9.660 4.768 -22.578 1.00 0.00 H new ATOM 0 HB2 ARG A 74 11.933 5.832 -22.983 1.00 0.00 H new ATOM 0 HB3 ARG A 74 12.176 4.684 -24.286 1.00 0.00 H new ATOM 0 HG2 ARG A 74 10.287 5.584 -25.524 1.00 0.00 H new ATOM 0 HG3 ARG A 74 9.822 6.602 -24.176 1.00 0.00 H new ATOM 0 HD2 ARG A 74 12.036 7.787 -24.360 1.00 0.00 H new ATOM 0 HD3 ARG A 74 12.405 6.819 -25.773 1.00 0.00 H new ATOM 0 HE ARG A 74 9.858 8.295 -25.925 1.00 0.00 H new ATOM 0 HH11 ARG A 74 13.326 8.258 -26.586 1.00 0.00 H new ATOM 0 HH12 ARG A 74 13.218 9.496 -27.842 1.00 0.00 H new ATOM 0 HH21 ARG A 74 9.727 9.884 -27.540 1.00 0.00 H new ATOM 0 HH22 ARG A 74 11.188 10.412 -28.380 1.00 0.00 H new ATOM 1048 N GLY A 75 9.388 2.132 -23.513 1.00 0.00 N ATOM 1049 CA GLY A 75 8.838 1.105 -24.378 1.00 0.00 C ATOM 1050 C GLY A 75 7.547 0.523 -23.839 1.00 0.00 C ATOM 1051 O GLY A 75 6.500 1.169 -23.880 1.00 0.00 O ATOM 0 H GLY A 75 9.300 1.943 -22.514 1.00 0.00 H new ATOM 0 HA2 GLY A 75 8.658 1.526 -25.367 1.00 0.00 H new ATOM 0 HA3 GLY A 75 9.570 0.307 -24.500 1.00 0.00 H new ATOM 1055 N LYS A 76 7.619 -0.703 -23.332 1.00 0.00 N ATOM 1056 CA LYS A 76 6.448 -1.375 -22.782 1.00 0.00 C ATOM 1057 C LYS A 76 6.703 -1.827 -21.348 1.00 0.00 C ATOM 1058 O LYS A 76 6.866 -3.018 -21.083 1.00 0.00 O ATOM 1059 CB LYS A 76 6.071 -2.579 -23.648 1.00 0.00 C ATOM 1060 CG LYS A 76 5.350 -2.203 -24.931 1.00 0.00 C ATOM 1061 CD LYS A 76 3.845 -2.142 -24.729 1.00 0.00 C ATOM 1062 CE LYS A 76 3.253 -3.529 -24.533 1.00 0.00 C ATOM 1063 NZ LYS A 76 1.764 -3.498 -24.510 1.00 0.00 N ATOM 0 H LYS A 76 8.478 -1.252 -23.291 1.00 0.00 H new ATOM 0 HA LYS A 76 5.621 -0.665 -22.779 1.00 0.00 H new ATOM 0 HB2 LYS A 76 6.975 -3.133 -23.898 1.00 0.00 H new ATOM 0 HB3 LYS A 76 5.437 -3.249 -23.068 1.00 0.00 H new ATOM 0 HG2 LYS A 76 5.710 -1.236 -25.282 1.00 0.00 H new ATOM 0 HG3 LYS A 76 5.584 -2.931 -25.708 1.00 0.00 H new ATOM 0 HD2 LYS A 76 3.618 -1.522 -23.861 1.00 0.00 H new ATOM 0 HD3 LYS A 76 3.380 -1.665 -25.592 1.00 0.00 H new ATOM 0 HE2 LYS A 76 3.590 -4.185 -25.336 1.00 0.00 H new ATOM 0 HE3 LYS A 76 3.622 -3.953 -23.599 1.00 0.00 H new ATOM 0 HZ1 LYS A 76 1.411 -4.246 -23.879 1.00 0.00 H new ATOM 0 HZ2 LYS A 76 1.441 -2.572 -24.164 1.00 0.00 H new ATOM 0 HZ3 LYS A 76 1.399 -3.654 -25.471 1.00 0.00 H new ATOM 1077 N TRP A 77 6.736 -0.870 -20.428 1.00 0.00 N ATOM 1078 CA TRP A 77 6.970 -1.171 -19.020 1.00 0.00 C ATOM 1079 C TRP A 77 5.673 -1.087 -18.222 1.00 0.00 C ATOM 1080 O TRP A 77 5.078 -0.016 -18.097 1.00 0.00 O ATOM 1081 CB TRP A 77 8.006 -0.209 -18.437 1.00 0.00 C ATOM 1082 CG TRP A 77 8.411 -0.550 -17.035 1.00 0.00 C ATOM 1083 CD1 TRP A 77 9.496 -1.286 -16.652 1.00 0.00 C ATOM 1084 CD2 TRP A 77 7.735 -0.171 -15.831 1.00 0.00 C ATOM 1085 NE1 TRP A 77 9.536 -1.387 -15.282 1.00 0.00 N ATOM 1086 CE2 TRP A 77 8.467 -0.711 -14.755 1.00 0.00 C ATOM 1087 CE3 TRP A 77 6.585 0.573 -15.557 1.00 0.00 C ATOM 1088 CZ2 TRP A 77 8.084 -0.530 -13.429 1.00 0.00 C ATOM 1089 CZ3 TRP A 77 6.206 0.752 -14.240 1.00 0.00 C ATOM 1090 CH2 TRP A 77 6.953 0.203 -13.189 1.00 0.00 C ATOM 0 H TRP A 77 6.604 0.121 -20.631 1.00 0.00 H new ATOM 0 HA TRP A 77 7.351 -2.190 -18.950 1.00 0.00 H new ATOM 0 HB2 TRP A 77 8.891 -0.210 -19.074 1.00 0.00 H new ATOM 0 HB3 TRP A 77 7.602 0.803 -18.455 1.00 0.00 H new ATOM 0 HD1 TRP A 77 10.217 -1.724 -17.327 1.00 0.00 H new ATOM 0 HE1 TRP A 77 10.246 -1.884 -14.745 1.00 0.00 H new ATOM 0 HE3 TRP A 77 6.003 1.001 -16.360 1.00 0.00 H new ATOM 0 HZ2 TRP A 77 8.659 -0.953 -12.618 1.00 0.00 H new ATOM 0 HZ3 TRP A 77 5.318 1.325 -14.017 1.00 0.00 H new ATOM 0 HH2 TRP A 77 6.630 0.361 -12.171 1.00 0.00 H new ATOM 1101 N PHE A 78 5.240 -2.222 -17.683 1.00 0.00 N ATOM 1102 CA PHE A 78 4.013 -2.276 -16.898 1.00 0.00 C ATOM 1103 C PHE A 78 4.323 -2.272 -15.404 1.00 0.00 C ATOM 1104 O PHE A 78 5.121 -3.076 -14.921 1.00 0.00 O ATOM 1105 CB PHE A 78 3.205 -3.524 -17.259 1.00 0.00 C ATOM 1106 CG PHE A 78 2.262 -3.316 -18.409 1.00 0.00 C ATOM 1107 CD1 PHE A 78 2.710 -3.416 -19.717 1.00 0.00 C ATOM 1108 CD2 PHE A 78 0.928 -3.020 -18.183 1.00 0.00 C ATOM 1109 CE1 PHE A 78 1.845 -3.226 -20.777 1.00 0.00 C ATOM 1110 CE2 PHE A 78 0.058 -2.829 -19.240 1.00 0.00 C ATOM 1111 CZ PHE A 78 0.517 -2.930 -20.538 1.00 0.00 C ATOM 0 H PHE A 78 5.721 -3.117 -17.776 1.00 0.00 H new ATOM 0 HA PHE A 78 3.423 -1.390 -17.132 1.00 0.00 H new ATOM 0 HB2 PHE A 78 3.892 -4.333 -17.505 1.00 0.00 H new ATOM 0 HB3 PHE A 78 2.636 -3.844 -16.386 1.00 0.00 H new ATOM 0 HD1 PHE A 78 3.748 -3.645 -19.910 1.00 0.00 H new ATOM 0 HD2 PHE A 78 0.564 -2.938 -17.170 1.00 0.00 H new ATOM 0 HE1 PHE A 78 2.206 -3.309 -21.791 1.00 0.00 H new ATOM 0 HE2 PHE A 78 -0.980 -2.601 -19.050 1.00 0.00 H new ATOM 0 HZ PHE A 78 -0.161 -2.778 -21.365 1.00 0.00 H new ATOM 1121 N CYS A 79 3.686 -1.360 -14.676 1.00 0.00 N ATOM 1122 CA CYS A 79 3.893 -1.249 -13.237 1.00 0.00 C ATOM 1123 C CYS A 79 3.660 -2.590 -12.549 1.00 0.00 C ATOM 1124 O CYS A 79 2.933 -3.452 -13.044 1.00 0.00 O ATOM 1125 CB CYS A 79 2.959 -0.191 -12.647 1.00 0.00 C ATOM 1126 SG CYS A 79 1.231 -0.741 -12.468 1.00 0.00 S ATOM 0 H CYS A 79 3.022 -0.687 -15.059 1.00 0.00 H new ATOM 0 HA CYS A 79 4.926 -0.948 -13.066 1.00 0.00 H new ATOM 0 HB2 CYS A 79 3.337 0.107 -11.669 1.00 0.00 H new ATOM 0 HB3 CYS A 79 2.983 0.695 -13.282 1.00 0.00 H new ATOM 0 HG CYS A 79 0.520 0.221 -11.960 1.00 0.00 H new ATOM 1131 N PRO A 80 4.290 -2.772 -11.379 1.00 0.00 N ATOM 1132 CA PRO A 80 4.166 -4.005 -10.596 1.00 0.00 C ATOM 1133 C PRO A 80 2.778 -4.168 -9.986 1.00 0.00 C ATOM 1134 O PRO A 80 2.563 -5.026 -9.130 1.00 0.00 O ATOM 1135 CB PRO A 80 5.217 -3.835 -9.496 1.00 0.00 C ATOM 1136 CG PRO A 80 5.382 -2.361 -9.355 1.00 0.00 C ATOM 1137 CD PRO A 80 5.171 -1.787 -10.729 1.00 0.00 C ATOM 0 HA PRO A 80 4.312 -4.893 -11.210 1.00 0.00 H new ATOM 0 HB2 PRO A 80 4.888 -4.288 -8.561 1.00 0.00 H new ATOM 0 HB3 PRO A 80 6.157 -4.314 -9.769 1.00 0.00 H new ATOM 0 HG2 PRO A 80 4.660 -1.954 -8.647 1.00 0.00 H new ATOM 0 HG3 PRO A 80 6.374 -2.114 -8.977 1.00 0.00 H new ATOM 0 HD2 PRO A 80 4.708 -0.801 -10.686 1.00 0.00 H new ATOM 0 HD3 PRO A 80 6.113 -1.674 -11.266 1.00 0.00 H new ATOM 1145 N ARG A 81 1.840 -3.339 -10.432 1.00 0.00 N ATOM 1146 CA ARG A 81 0.473 -3.391 -9.929 1.00 0.00 C ATOM 1147 C ARG A 81 -0.490 -3.859 -11.017 1.00 0.00 C ATOM 1148 O ARG A 81 -1.548 -4.417 -10.726 1.00 0.00 O ATOM 1149 CB ARG A 81 0.045 -2.017 -9.410 1.00 0.00 C ATOM 1150 CG ARG A 81 1.022 -1.409 -8.418 1.00 0.00 C ATOM 1151 CD ARG A 81 0.362 -0.328 -7.577 1.00 0.00 C ATOM 1152 NE ARG A 81 0.067 0.870 -8.359 1.00 0.00 N ATOM 1153 CZ ARG A 81 -1.098 1.089 -8.958 1.00 0.00 C ATOM 1154 NH1 ARG A 81 -2.073 0.195 -8.865 1.00 0.00 N ATOM 1155 NH2 ARG A 81 -1.290 2.203 -9.652 1.00 0.00 N ATOM 0 H ARG A 81 2.002 -2.623 -11.141 1.00 0.00 H new ATOM 0 HA ARG A 81 0.442 -4.107 -9.108 1.00 0.00 H new ATOM 0 HB2 ARG A 81 -0.071 -1.339 -10.255 1.00 0.00 H new ATOM 0 HB3 ARG A 81 -0.933 -2.105 -8.936 1.00 0.00 H new ATOM 0 HG2 ARG A 81 1.414 -2.190 -7.766 1.00 0.00 H new ATOM 0 HG3 ARG A 81 1.871 -0.986 -8.955 1.00 0.00 H new ATOM 0 HD2 ARG A 81 -0.561 -0.716 -7.147 1.00 0.00 H new ATOM 0 HD3 ARG A 81 1.016 -0.066 -6.745 1.00 0.00 H new ATOM 0 HE ARG A 81 0.796 1.578 -8.450 1.00 0.00 H new ATOM 0 HH11 ARG A 81 -1.929 -0.663 -8.333 1.00 0.00 H new ATOM 0 HH12 ARG A 81 -2.967 0.365 -9.326 1.00 0.00 H new ATOM 0 HH21 ARG A 81 -0.542 2.893 -9.726 1.00 0.00 H new ATOM 0 HH22 ARG A 81 -2.185 2.370 -10.111 1.00 0.00 H new ATOM 1169 N CYS A 82 -0.115 -3.626 -12.270 1.00 0.00 N ATOM 1170 CA CYS A 82 -0.945 -4.021 -13.402 1.00 0.00 C ATOM 1171 C CYS A 82 -0.591 -5.430 -13.870 1.00 0.00 C ATOM 1172 O CYS A 82 -1.470 -6.267 -14.075 1.00 0.00 O ATOM 1173 CB CYS A 82 -0.774 -3.032 -14.557 1.00 0.00 C ATOM 1174 SG CYS A 82 -1.626 -1.441 -14.304 1.00 0.00 S ATOM 0 H CYS A 82 0.758 -3.166 -12.527 1.00 0.00 H new ATOM 0 HA CYS A 82 -1.985 -4.014 -13.077 1.00 0.00 H new ATOM 0 HB2 CYS A 82 0.289 -2.843 -14.706 1.00 0.00 H new ATOM 0 HB3 CYS A 82 -1.147 -3.491 -15.473 1.00 0.00 H new ATOM 0 HG CYS A 82 -0.871 -0.652 -13.599 1.00 0.00 H new ATOM 1179 N SER A 83 0.703 -5.686 -14.035 1.00 0.00 N ATOM 1180 CA SER A 83 1.174 -6.992 -14.481 1.00 0.00 C ATOM 1181 C SER A 83 0.402 -8.112 -13.790 1.00 0.00 C ATOM 1182 O SER A 83 0.104 -9.140 -14.398 1.00 0.00 O ATOM 1183 CB SER A 83 2.671 -7.141 -14.203 1.00 0.00 C ATOM 1184 OG SER A 83 3.159 -8.379 -14.689 1.00 0.00 O ATOM 0 H SER A 83 1.444 -5.006 -13.866 1.00 0.00 H new ATOM 0 HA SER A 83 1.003 -7.065 -15.555 1.00 0.00 H new ATOM 0 HB2 SER A 83 3.215 -6.322 -14.674 1.00 0.00 H new ATOM 0 HB3 SER A 83 2.854 -7.070 -13.131 1.00 0.00 H new ATOM 0 HG SER A 83 4.118 -8.449 -14.500 1.00 0.00 H new