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 180:sc= 0.168 USER MOD Set 1.2: A 54 ASN : amide:sc= -0.915 X(o=1,f=0.95) USER MOD Set 1.3: A 57 CYS SG : rot 180:sc= 0.222 USER MOD Set 1.4: A 79 CYS SG : rot -53:sc= 0.51 USER MOD Set 1.5: A 82 CYS SG : rot 83:sc= 1.01 USER MOD Set 2.1: A 37 THR OG1 : rot -130:sc= -0.0413 USER MOD Set 2.2: A 42 HIS : no HD1:sc= -0.0404 X(o=-0.082,f=-0.078) USER MOD Set 3.1: A 39 CYS SG : rot -177:sc= 0.193 USER MOD Set 3.2: A 41 CYS SG : rot -82:sc= -2.79 USER MOD Set 3.3: A 46 TYR OH : rot 40:sc= -0.135 USER MOD Set 3.4: A 63 HIS : no HE2:sc= -3.46 K(o=-6.2,f=-16!) USER MOD Set 3.5: A 66 CYS SG : rot 180:sc= 0 USER MOD Single : A 1 GLY N :NH3+ -127:sc= 0.0658 (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 SER OG : rot 180:sc= -0.793 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 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 GLN : amide:sc= -0.787 K(o=-0.79,f=-2!) USER MOD Single : A 45 SER OG : rot 13:sc= 0.877 USER MOD Single : A 49 MET CE :methyl -171:sc= -2.37 (180deg=-2.61) 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 20:sc= 0.419 USER MOD Single : A 72 LYS NZ :NH3+ -115:sc= 0.0733 (180deg=0) USER MOD Single : A 76 LYS NZ :NH3+ -162:sc= -0.0541 (180deg=-0.347) USER MOD Single : A 83 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -13.826 56.257 64.787 1.00 0.00 N ATOM 2 CA GLY A 1 -14.267 56.690 63.474 1.00 0.00 C ATOM 3 C GLY A 1 -13.682 55.847 62.359 1.00 0.00 C ATOM 4 O GLY A 1 -13.208 54.736 62.594 1.00 0.00 O ATOM 0 H1 GLY A 1 -14.654 56.096 65.396 1.00 0.00 H new ATOM 0 H2 GLY A 1 -13.285 55.373 64.698 1.00 0.00 H new ATOM 0 H3 GLY A 1 -13.223 56.991 65.210 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -15.355 56.645 63.427 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -13.984 57.732 63.324 1.00 0.00 H new ATOM 8 N SER A 2 -13.716 56.375 61.139 1.00 0.00 N ATOM 9 CA SER A 2 -13.190 55.661 59.982 1.00 0.00 C ATOM 10 C SER A 2 -12.991 56.609 58.803 1.00 0.00 C ATOM 11 O SER A 2 -13.302 57.797 58.888 1.00 0.00 O ATOM 12 CB SER A 2 -14.136 54.526 59.584 1.00 0.00 C ATOM 13 OG SER A 2 -15.421 55.024 59.256 1.00 0.00 O ATOM 0 H SER A 2 -14.102 57.295 60.927 1.00 0.00 H new ATOM 0 HA SER A 2 -12.222 55.240 60.255 1.00 0.00 H new ATOM 0 HB2 SER A 2 -13.723 53.987 58.732 1.00 0.00 H new ATOM 0 HB3 SER A 2 -14.218 53.812 60.404 1.00 0.00 H new ATOM 0 HG SER A 2 -16.006 54.279 59.004 1.00 0.00 H new ATOM 19 N SER A 3 -12.470 56.074 57.703 1.00 0.00 N ATOM 20 CA SER A 3 -12.225 56.872 56.508 1.00 0.00 C ATOM 21 C SER A 3 -12.232 55.996 55.259 1.00 0.00 C ATOM 22 O SER A 3 -12.322 54.772 55.346 1.00 0.00 O ATOM 23 CB SER A 3 -10.887 57.605 56.623 1.00 0.00 C ATOM 24 OG SER A 3 -9.803 56.692 56.611 1.00 0.00 O ATOM 0 H SER A 3 -12.210 55.092 57.615 1.00 0.00 H new ATOM 0 HA SER A 3 -13.026 57.606 56.421 1.00 0.00 H new ATOM 0 HB2 SER A 3 -10.782 58.309 55.798 1.00 0.00 H new ATOM 0 HB3 SER A 3 -10.866 58.188 57.544 1.00 0.00 H new ATOM 0 HG SER A 3 -8.959 57.185 56.684 1.00 0.00 H new ATOM 30 N GLY A 4 -12.137 56.633 54.095 1.00 0.00 N ATOM 31 CA GLY A 4 -12.134 55.897 52.845 1.00 0.00 C ATOM 32 C GLY A 4 -11.149 56.463 51.841 1.00 0.00 C ATOM 33 O GLY A 4 -10.264 57.240 52.200 1.00 0.00 O ATOM 0 H GLY A 4 -12.062 57.645 53.996 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -11.888 54.854 53.042 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -13.136 55.913 52.415 1.00 0.00 H new ATOM 37 N SER A 5 -11.301 56.072 50.580 1.00 0.00 N ATOM 38 CA SER A 5 -10.414 56.541 49.522 1.00 0.00 C ATOM 39 C SER A 5 -11.030 56.295 48.148 1.00 0.00 C ATOM 40 O SER A 5 -11.939 55.479 48.000 1.00 0.00 O ATOM 41 CB SER A 5 -9.057 55.842 49.618 1.00 0.00 C ATOM 42 OG SER A 5 -8.020 56.671 49.121 1.00 0.00 O ATOM 0 H SER A 5 -12.030 55.432 50.266 1.00 0.00 H new ATOM 0 HA SER A 5 -10.271 57.614 49.650 1.00 0.00 H new ATOM 0 HB2 SER A 5 -8.852 55.580 50.656 1.00 0.00 H new ATOM 0 HB3 SER A 5 -9.084 54.910 49.054 1.00 0.00 H new ATOM 0 HG SER A 5 -7.163 56.202 49.195 1.00 0.00 H new ATOM 48 N SER A 6 -10.527 57.007 47.145 1.00 0.00 N ATOM 49 CA SER A 6 -11.029 56.870 45.782 1.00 0.00 C ATOM 50 C SER A 6 -9.879 56.842 44.780 1.00 0.00 C ATOM 51 O SER A 6 -8.716 57.002 45.148 1.00 0.00 O ATOM 52 CB SER A 6 -11.982 58.019 45.450 1.00 0.00 C ATOM 53 OG SER A 6 -13.163 57.943 46.230 1.00 0.00 O ATOM 0 H SER A 6 -9.772 57.685 47.250 1.00 0.00 H new ATOM 0 HA SER A 6 -11.571 55.927 45.713 1.00 0.00 H new ATOM 0 HB2 SER A 6 -11.484 58.972 45.630 1.00 0.00 H new ATOM 0 HB3 SER A 6 -12.239 57.988 44.391 1.00 0.00 H new ATOM 0 HG SER A 6 -13.755 58.689 46.000 1.00 0.00 H new ATOM 59 N GLY A 7 -10.214 56.636 43.510 1.00 0.00 N ATOM 60 CA GLY A 7 -9.200 56.590 42.473 1.00 0.00 C ATOM 61 C GLY A 7 -9.573 57.420 41.260 1.00 0.00 C ATOM 62 O GLY A 7 -10.375 58.348 41.357 1.00 0.00 O ATOM 0 H GLY A 7 -11.170 56.500 43.181 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -8.254 56.949 42.878 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.044 55.555 42.167 1.00 0.00 H new ATOM 66 N SER A 8 -8.988 57.085 40.114 1.00 0.00 N ATOM 67 CA SER A 8 -9.260 57.810 38.878 1.00 0.00 C ATOM 68 C SER A 8 -8.963 56.938 37.661 1.00 0.00 C ATOM 69 O SER A 8 -8.000 56.172 37.634 1.00 0.00 O ATOM 70 CB SER A 8 -8.424 59.089 38.818 1.00 0.00 C ATOM 71 OG SER A 8 -8.867 59.940 37.775 1.00 0.00 O ATOM 0 H SER A 8 -8.324 56.317 40.016 1.00 0.00 H new ATOM 0 HA SER A 8 -10.317 58.074 38.866 1.00 0.00 H new ATOM 0 HB2 SER A 8 -8.488 59.614 39.771 1.00 0.00 H new ATOM 0 HB3 SER A 8 -7.375 58.835 38.663 1.00 0.00 H new ATOM 0 HG SER A 8 -8.317 60.751 37.759 1.00 0.00 H new ATOM 77 N PRO A 9 -9.812 57.056 36.629 1.00 0.00 N ATOM 78 CA PRO A 9 -9.663 56.288 35.390 1.00 0.00 C ATOM 79 C PRO A 9 -8.454 56.732 34.574 1.00 0.00 C ATOM 80 O PRO A 9 -7.677 57.580 35.012 1.00 0.00 O ATOM 81 CB PRO A 9 -10.958 56.584 34.630 1.00 0.00 C ATOM 82 CG PRO A 9 -11.409 57.905 35.151 1.00 0.00 C ATOM 83 CD PRO A 9 -10.982 57.950 36.592 1.00 0.00 C ATOM 0 HA PRO A 9 -9.500 55.228 35.586 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -10.786 56.620 33.554 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -11.707 55.812 34.807 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -10.960 58.721 34.585 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -12.490 58.012 35.061 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -10.724 58.962 36.903 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -11.773 57.604 37.257 1.00 0.00 H new ATOM 91 N GLU A 10 -8.302 56.155 33.386 1.00 0.00 N ATOM 92 CA GLU A 10 -7.187 56.493 32.510 1.00 0.00 C ATOM 93 C GLU A 10 -7.537 56.216 31.051 1.00 0.00 C ATOM 94 O GLU A 10 -8.464 55.460 30.756 1.00 0.00 O ATOM 95 CB GLU A 10 -5.940 55.699 32.905 1.00 0.00 C ATOM 96 CG GLU A 10 -4.638 56.436 32.637 1.00 0.00 C ATOM 97 CD GLU A 10 -3.460 55.496 32.468 1.00 0.00 C ATOM 98 OE1 GLU A 10 -3.179 54.724 33.408 1.00 0.00 O ATOM 99 OE2 GLU A 10 -2.820 55.533 31.397 1.00 0.00 O ATOM 0 H GLU A 10 -8.937 55.452 33.009 1.00 0.00 H new ATOM 0 HA GLU A 10 -6.982 57.558 32.621 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -5.997 55.453 33.965 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -5.932 54.755 32.359 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -4.746 57.042 31.738 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -4.436 57.121 33.461 1.00 0.00 H new ATOM 106 N TYR A 11 -6.792 56.834 30.142 1.00 0.00 N ATOM 107 CA TYR A 11 -7.025 56.658 28.713 1.00 0.00 C ATOM 108 C TYR A 11 -5.741 56.248 27.998 1.00 0.00 C ATOM 109 O TYR A 11 -4.674 56.177 28.606 1.00 0.00 O ATOM 110 CB TYR A 11 -7.573 57.948 28.102 1.00 0.00 C ATOM 111 CG TYR A 11 -8.438 57.721 26.883 1.00 0.00 C ATOM 112 CD1 TYR A 11 -9.775 57.363 27.013 1.00 0.00 C ATOM 113 CD2 TYR A 11 -7.920 57.863 25.602 1.00 0.00 C ATOM 114 CE1 TYR A 11 -10.569 57.153 25.903 1.00 0.00 C ATOM 115 CE2 TYR A 11 -8.708 57.657 24.486 1.00 0.00 C ATOM 116 CZ TYR A 11 -10.032 57.302 24.641 1.00 0.00 C ATOM 117 OH TYR A 11 -10.819 57.094 23.532 1.00 0.00 O ATOM 0 H TYR A 11 -6.021 57.462 30.369 1.00 0.00 H new ATOM 0 HA TYR A 11 -7.760 55.863 28.586 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -8.154 58.479 28.856 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -6.739 58.594 27.830 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -10.200 57.247 27.999 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -6.884 58.139 25.476 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -11.605 56.873 26.022 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -8.290 57.773 23.497 1.00 0.00 H new ATOM 0 HH TYR A 11 -10.288 57.241 22.722 1.00 0.00 H new ATOM 127 N GLY A 12 -5.854 55.978 26.701 1.00 0.00 N ATOM 128 CA GLY A 12 -4.696 55.579 25.923 1.00 0.00 C ATOM 129 C GLY A 12 -4.870 55.854 24.442 1.00 0.00 C ATOM 130 O GLY A 12 -5.806 56.543 24.038 1.00 0.00 O ATOM 0 H GLY A 12 -6.727 56.029 26.175 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.817 56.110 26.287 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -4.510 54.515 26.073 1.00 0.00 H new ATOM 134 N MET A 13 -3.964 55.316 23.632 1.00 0.00 N ATOM 135 CA MET A 13 -4.021 55.509 22.187 1.00 0.00 C ATOM 136 C MET A 13 -3.135 54.496 21.469 1.00 0.00 C ATOM 137 O MET A 13 -1.972 54.296 21.818 1.00 0.00 O ATOM 138 CB MET A 13 -3.591 56.931 21.823 1.00 0.00 C ATOM 139 CG MET A 13 -4.064 57.376 20.449 1.00 0.00 C ATOM 140 SD MET A 13 -5.790 57.897 20.444 1.00 0.00 S ATOM 141 CE MET A 13 -6.038 58.229 18.701 1.00 0.00 C ATOM 0 H MET A 13 -3.182 54.744 23.951 1.00 0.00 H new ATOM 0 HA MET A 13 -5.051 55.357 21.865 1.00 0.00 H new ATOM 0 HB2 MET A 13 -3.977 57.622 22.573 1.00 0.00 H new ATOM 0 HB3 MET A 13 -2.504 56.994 21.862 1.00 0.00 H new ATOM 0 HG2 MET A 13 -3.439 58.199 20.103 1.00 0.00 H new ATOM 0 HG3 MET A 13 -3.934 56.557 19.741 1.00 0.00 H new ATOM 0 HE1 MET A 13 -7.063 58.562 18.536 1.00 0.00 H new ATOM 0 HE2 MET A 13 -5.347 59.007 18.377 1.00 0.00 H new ATOM 0 HE3 MET A 13 -5.856 57.320 18.128 1.00 0.00 H new ATOM 151 N PRO A 14 -3.696 53.843 20.440 1.00 0.00 N ATOM 152 CA PRO A 14 -2.973 52.841 19.651 1.00 0.00 C ATOM 153 C PRO A 14 -1.880 53.461 18.788 1.00 0.00 C ATOM 154 O PRO A 14 -1.892 54.663 18.522 1.00 0.00 O ATOM 155 CB PRO A 14 -4.065 52.228 18.771 1.00 0.00 C ATOM 156 CG PRO A 14 -5.104 53.290 18.661 1.00 0.00 C ATOM 157 CD PRO A 14 -5.078 54.032 19.968 1.00 0.00 C ATOM 0 HA PRO A 14 -2.459 52.117 20.284 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -3.675 51.952 17.791 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -4.472 51.321 19.219 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -4.891 53.960 17.828 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -6.087 52.857 18.478 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -5.317 55.087 19.836 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -5.803 53.627 20.674 1.00 0.00 H new ATOM 165 N SER A 15 -0.935 52.633 18.353 1.00 0.00 N ATOM 166 CA SER A 15 0.168 53.102 17.522 1.00 0.00 C ATOM 167 C SER A 15 0.417 52.146 16.359 1.00 0.00 C ATOM 168 O SER A 15 -0.108 51.033 16.333 1.00 0.00 O ATOM 169 CB SER A 15 1.440 53.245 18.360 1.00 0.00 C ATOM 170 OG SER A 15 1.806 52.008 18.948 1.00 0.00 O ATOM 0 H SER A 15 -0.911 51.635 18.562 1.00 0.00 H new ATOM 0 HA SER A 15 -0.104 54.077 17.117 1.00 0.00 H new ATOM 0 HB2 SER A 15 2.254 53.608 17.732 1.00 0.00 H new ATOM 0 HB3 SER A 15 1.283 53.990 19.140 1.00 0.00 H new ATOM 0 HG SER A 15 2.623 52.126 19.477 1.00 0.00 H new ATOM 176 N VAL A 16 1.221 52.589 15.399 1.00 0.00 N ATOM 177 CA VAL A 16 1.542 51.774 14.233 1.00 0.00 C ATOM 178 C VAL A 16 2.805 52.275 13.543 1.00 0.00 C ATOM 179 O VAL A 16 2.995 53.479 13.366 1.00 0.00 O ATOM 180 CB VAL A 16 0.383 51.768 13.217 1.00 0.00 C ATOM 181 CG1 VAL A 16 0.153 53.165 12.661 1.00 0.00 C ATOM 182 CG2 VAL A 16 0.664 50.778 12.096 1.00 0.00 C ATOM 0 H VAL A 16 1.663 53.508 15.405 1.00 0.00 H new ATOM 0 HA VAL A 16 1.707 50.758 14.592 1.00 0.00 H new ATOM 0 HB VAL A 16 -0.526 51.453 13.730 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -0.669 53.141 11.945 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -0.095 53.845 13.476 1.00 0.00 H new ATOM 0 HG13 VAL A 16 1.058 53.512 12.162 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -0.164 50.786 11.387 1.00 0.00 H new ATOM 0 HG22 VAL A 16 1.583 51.060 11.583 1.00 0.00 H new ATOM 0 HG23 VAL A 16 0.774 49.777 12.514 1.00 0.00 H new ATOM 192 N THR A 17 3.669 51.342 13.153 1.00 0.00 N ATOM 193 CA THR A 17 4.916 51.688 12.482 1.00 0.00 C ATOM 194 C THR A 17 5.629 50.441 11.970 1.00 0.00 C ATOM 195 O THR A 17 5.406 49.338 12.468 1.00 0.00 O ATOM 196 CB THR A 17 5.864 52.458 13.420 1.00 0.00 C ATOM 197 OG1 THR A 17 7.041 52.856 12.709 1.00 0.00 O ATOM 198 CG2 THR A 17 6.252 51.604 14.617 1.00 0.00 C ATOM 0 H THR A 17 3.528 50.341 13.290 1.00 0.00 H new ATOM 0 HA THR A 17 4.654 52.326 11.638 1.00 0.00 H new ATOM 0 HB THR A 17 5.342 53.344 13.780 1.00 0.00 H new ATOM 0 HG1 THR A 17 7.637 53.346 13.312 1.00 0.00 H new ATOM 0 HG21 THR A 17 6.922 52.169 15.265 1.00 0.00 H new ATOM 0 HG22 THR A 17 5.356 51.328 15.173 1.00 0.00 H new ATOM 0 HG23 THR A 17 6.757 50.702 14.272 1.00 0.00 H new ATOM 464 N PRO A 36 3.122 17.867 -6.295 1.00 0.00 N ATOM 465 CA PRO A 36 2.281 16.666 -6.310 1.00 0.00 C ATOM 466 C PRO A 36 3.103 15.383 -6.352 1.00 0.00 C ATOM 467 O PRO A 36 4.277 15.397 -6.725 1.00 0.00 O ATOM 468 CB PRO A 36 1.464 16.821 -7.595 1.00 0.00 C ATOM 469 CG PRO A 36 2.301 17.684 -8.474 1.00 0.00 C ATOM 470 CD PRO A 36 3.035 18.622 -7.556 1.00 0.00 C ATOM 0 HA PRO A 36 1.672 16.583 -5.409 1.00 0.00 H new ATOM 0 HB2 PRO A 36 1.269 15.854 -8.059 1.00 0.00 H new ATOM 0 HB3 PRO A 36 0.496 17.280 -7.396 1.00 0.00 H new ATOM 0 HG2 PRO A 36 2.999 17.085 -9.059 1.00 0.00 H new ATOM 0 HG3 PRO A 36 1.683 18.235 -9.182 1.00 0.00 H new ATOM 0 HD2 PRO A 36 4.023 18.872 -7.943 1.00 0.00 H new ATOM 0 HD3 PRO A 36 2.496 19.561 -7.426 1.00 0.00 H new ATOM 478 N THR A 37 2.480 14.273 -5.969 1.00 0.00 N ATOM 479 CA THR A 37 3.154 12.981 -5.963 1.00 0.00 C ATOM 480 C THR A 37 2.390 11.958 -6.796 1.00 0.00 C ATOM 481 O THR A 37 1.159 11.966 -6.830 1.00 0.00 O ATOM 482 CB THR A 37 3.319 12.440 -4.530 1.00 0.00 C ATOM 483 OG1 THR A 37 2.035 12.262 -3.923 1.00 0.00 O ATOM 484 CG2 THR A 37 4.158 13.388 -3.686 1.00 0.00 C ATOM 0 H THR A 37 1.509 14.243 -5.659 1.00 0.00 H new ATOM 0 HA THR A 37 4.140 13.137 -6.400 1.00 0.00 H new ATOM 0 HB THR A 37 3.831 11.479 -4.585 1.00 0.00 H new ATOM 0 HG1 THR A 37 2.029 12.687 -3.040 1.00 0.00 H new ATOM 0 HG21 THR A 37 4.260 12.984 -2.679 1.00 0.00 H new ATOM 0 HG22 THR A 37 5.145 13.498 -4.135 1.00 0.00 H new ATOM 0 HG23 THR A 37 3.670 14.362 -3.639 1.00 0.00 H new ATOM 492 N TYR A 38 3.127 11.078 -7.465 1.00 0.00 N ATOM 493 CA TYR A 38 2.518 10.049 -8.299 1.00 0.00 C ATOM 494 C TYR A 38 3.032 8.664 -7.919 1.00 0.00 C ATOM 495 O TYR A 38 2.267 7.802 -7.486 1.00 0.00 O ATOM 496 CB TYR A 38 2.805 10.324 -9.776 1.00 0.00 C ATOM 497 CG TYR A 38 1.973 11.446 -10.356 1.00 0.00 C ATOM 498 CD1 TYR A 38 2.338 12.774 -10.172 1.00 0.00 C ATOM 499 CD2 TYR A 38 0.823 11.178 -11.088 1.00 0.00 C ATOM 500 CE1 TYR A 38 1.580 13.802 -10.700 1.00 0.00 C ATOM 501 CE2 TYR A 38 0.060 12.199 -11.620 1.00 0.00 C ATOM 502 CZ TYR A 38 0.443 13.510 -11.423 1.00 0.00 C ATOM 503 OH TYR A 38 -0.314 14.531 -11.951 1.00 0.00 O ATOM 0 H TYR A 38 4.147 11.057 -7.446 1.00 0.00 H new ATOM 0 HA TYR A 38 1.441 10.075 -8.134 1.00 0.00 H new ATOM 0 HB2 TYR A 38 3.861 10.568 -9.893 1.00 0.00 H new ATOM 0 HB3 TYR A 38 2.623 9.414 -10.348 1.00 0.00 H new ATOM 0 HD1 TYR A 38 3.229 13.007 -9.607 1.00 0.00 H new ATOM 0 HD2 TYR A 38 0.520 10.153 -11.244 1.00 0.00 H new ATOM 0 HE1 TYR A 38 1.877 14.829 -10.547 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -0.831 11.973 -12.187 1.00 0.00 H new ATOM 0 HH TYR A 38 -1.080 14.155 -12.433 1.00 0.00 H new ATOM 513 N CYS A 39 4.335 8.458 -8.084 1.00 0.00 N ATOM 514 CA CYS A 39 4.955 7.180 -7.759 1.00 0.00 C ATOM 515 C CYS A 39 4.296 6.552 -6.534 1.00 0.00 C ATOM 516 O CYS A 39 3.736 7.252 -5.689 1.00 0.00 O ATOM 517 CB CYS A 39 6.452 7.364 -7.508 1.00 0.00 C ATOM 518 SG CYS A 39 7.394 5.806 -7.447 1.00 0.00 S ATOM 0 H CYS A 39 4.982 9.161 -8.441 1.00 0.00 H new ATOM 0 HA CYS A 39 4.816 6.511 -8.608 1.00 0.00 H new ATOM 0 HB2 CYS A 39 6.866 7.996 -8.294 1.00 0.00 H new ATOM 0 HB3 CYS A 39 6.589 7.896 -6.566 1.00 0.00 H new ATOM 0 HG CYS A 39 8.638 6.061 -7.167 1.00 0.00 H new ATOM 523 N LEU A 40 4.367 5.228 -6.444 1.00 0.00 N ATOM 524 CA LEU A 40 3.779 4.505 -5.322 1.00 0.00 C ATOM 525 C LEU A 40 4.198 5.126 -3.993 1.00 0.00 C ATOM 526 O LEU A 40 3.361 5.408 -3.136 1.00 0.00 O ATOM 527 CB LEU A 40 4.195 3.033 -5.364 1.00 0.00 C ATOM 528 CG LEU A 40 3.996 2.318 -6.701 1.00 0.00 C ATOM 529 CD1 LEU A 40 5.079 1.271 -6.912 1.00 0.00 C ATOM 530 CD2 LEU A 40 2.616 1.680 -6.765 1.00 0.00 C ATOM 0 H LEU A 40 4.826 4.634 -7.135 1.00 0.00 H new ATOM 0 HA LEU A 40 2.694 4.573 -5.407 1.00 0.00 H new ATOM 0 HB2 LEU A 40 5.248 2.966 -5.092 1.00 0.00 H new ATOM 0 HB3 LEU A 40 3.633 2.495 -4.600 1.00 0.00 H new ATOM 0 HG LEU A 40 4.071 3.055 -7.500 1.00 0.00 H new ATOM 0 HD11 LEU A 40 4.922 0.772 -7.868 1.00 0.00 H new ATOM 0 HD12 LEU A 40 6.056 1.753 -6.911 1.00 0.00 H new ATOM 0 HD13 LEU A 40 5.036 0.536 -6.108 1.00 0.00 H new ATOM 0 HD21 LEU A 40 2.492 1.176 -7.723 1.00 0.00 H new ATOM 0 HD22 LEU A 40 2.513 0.955 -5.958 1.00 0.00 H new ATOM 0 HD23 LEU A 40 1.853 2.452 -6.660 1.00 0.00 H new ATOM 542 N CYS A 41 5.499 5.338 -3.830 1.00 0.00 N ATOM 543 CA CYS A 41 6.031 5.928 -2.607 1.00 0.00 C ATOM 544 C CYS A 41 5.285 7.211 -2.253 1.00 0.00 C ATOM 545 O CYS A 41 5.267 7.632 -1.096 1.00 0.00 O ATOM 546 CB CYS A 41 7.525 6.220 -2.764 1.00 0.00 C ATOM 547 SG CYS A 41 7.905 7.509 -3.995 1.00 0.00 S ATOM 0 H CYS A 41 6.205 5.110 -4.530 1.00 0.00 H new ATOM 0 HA CYS A 41 5.891 5.212 -1.797 1.00 0.00 H new ATOM 0 HB2 CYS A 41 7.928 6.525 -1.798 1.00 0.00 H new ATOM 0 HB3 CYS A 41 8.036 5.300 -3.047 1.00 0.00 H new ATOM 0 HG CYS A 41 7.905 6.986 -5.185 1.00 0.00 H new ATOM 552 N HIS A 42 4.670 7.828 -3.257 1.00 0.00 N ATOM 553 CA HIS A 42 3.921 9.063 -3.052 1.00 0.00 C ATOM 554 C HIS A 42 4.866 10.244 -2.856 1.00 0.00 C ATOM 555 O HIS A 42 4.610 11.126 -2.036 1.00 0.00 O ATOM 556 CB HIS A 42 2.996 8.928 -1.842 1.00 0.00 C ATOM 557 CG HIS A 42 1.759 9.767 -1.937 1.00 0.00 C ATOM 558 ND1 HIS A 42 1.465 10.778 -1.047 1.00 0.00 N ATOM 559 CD2 HIS A 42 0.739 9.741 -2.826 1.00 0.00 C ATOM 560 CE1 HIS A 42 0.316 11.337 -1.383 1.00 0.00 C ATOM 561 NE2 HIS A 42 -0.145 10.726 -2.460 1.00 0.00 N ATOM 0 H HIS A 42 4.675 7.493 -4.220 1.00 0.00 H new ATOM 0 HA HIS A 42 3.318 9.246 -3.942 1.00 0.00 H new ATOM 0 HB2 HIS A 42 2.708 7.883 -1.730 1.00 0.00 H new ATOM 0 HB3 HIS A 42 3.545 9.206 -0.942 1.00 0.00 H new ATOM 0 HD2 HIS A 42 0.639 9.070 -3.667 1.00 0.00 H new ATOM 0 HE1 HIS A 42 -0.165 12.154 -0.866 1.00 0.00 H new ATOM 0 HE2 HIS A 42 -1.016 10.950 -2.941 1.00 0.00 H new ATOM 570 N GLN A 43 5.958 10.255 -3.613 1.00 0.00 N ATOM 571 CA GLN A 43 6.941 11.328 -3.521 1.00 0.00 C ATOM 572 C GLN A 43 6.918 12.196 -4.775 1.00 0.00 C ATOM 573 O GLN A 43 6.352 11.812 -5.798 1.00 0.00 O ATOM 574 CB GLN A 43 8.342 10.748 -3.314 1.00 0.00 C ATOM 575 CG GLN A 43 8.523 10.063 -1.969 1.00 0.00 C ATOM 576 CD GLN A 43 8.040 10.914 -0.810 1.00 0.00 C ATOM 577 OE1 GLN A 43 8.029 12.142 -0.890 1.00 0.00 O ATOM 578 NE2 GLN A 43 7.639 10.262 0.275 1.00 0.00 N ATOM 0 H GLN A 43 6.185 9.533 -4.297 1.00 0.00 H new ATOM 0 HA GLN A 43 6.683 11.951 -2.665 1.00 0.00 H new ATOM 0 HB2 GLN A 43 8.551 10.032 -4.109 1.00 0.00 H new ATOM 0 HB3 GLN A 43 9.075 11.549 -3.406 1.00 0.00 H new ATOM 0 HG2 GLN A 43 7.981 9.118 -1.971 1.00 0.00 H new ATOM 0 HG3 GLN A 43 9.577 9.825 -1.826 1.00 0.00 H new ATOM 0 HE21 GLN A 43 7.666 9.243 0.296 1.00 0.00 H new ATOM 0 HE22 GLN A 43 7.304 10.781 1.087 1.00 0.00 H new ATOM 587 N VAL A 44 7.536 13.370 -4.687 1.00 0.00 N ATOM 588 CA VAL A 44 7.587 14.293 -5.814 1.00 0.00 C ATOM 589 C VAL A 44 8.190 13.625 -7.045 1.00 0.00 C ATOM 590 O VAL A 44 9.305 13.106 -6.998 1.00 0.00 O ATOM 591 CB VAL A 44 8.407 15.551 -5.473 1.00 0.00 C ATOM 592 CG1 VAL A 44 7.647 16.436 -4.496 1.00 0.00 C ATOM 593 CG2 VAL A 44 9.766 15.164 -4.907 1.00 0.00 C ATOM 0 H VAL A 44 8.008 13.704 -3.847 1.00 0.00 H new ATOM 0 HA VAL A 44 6.559 14.586 -6.030 1.00 0.00 H new ATOM 0 HB VAL A 44 8.568 16.118 -6.390 1.00 0.00 H new ATOM 0 HG11 VAL A 44 8.242 17.320 -4.267 1.00 0.00 H new ATOM 0 HG12 VAL A 44 6.701 16.742 -4.942 1.00 0.00 H new ATOM 0 HG13 VAL A 44 7.453 15.881 -3.578 1.00 0.00 H new ATOM 0 HG21 VAL A 44 10.332 16.065 -4.672 1.00 0.00 H new ATOM 0 HG22 VAL A 44 9.628 14.575 -4.000 1.00 0.00 H new ATOM 0 HG23 VAL A 44 10.312 14.574 -5.643 1.00 0.00 H new ATOM 603 N SER A 45 7.445 13.643 -8.146 1.00 0.00 N ATOM 604 CA SER A 45 7.905 13.036 -9.389 1.00 0.00 C ATOM 605 C SER A 45 9.081 13.814 -9.972 1.00 0.00 C ATOM 606 O SER A 45 8.942 14.976 -10.355 1.00 0.00 O ATOM 607 CB SER A 45 6.763 12.979 -10.406 1.00 0.00 C ATOM 608 OG SER A 45 6.436 14.274 -10.879 1.00 0.00 O ATOM 0 H SER A 45 6.521 14.071 -8.202 1.00 0.00 H new ATOM 0 HA SER A 45 8.237 12.022 -9.168 1.00 0.00 H new ATOM 0 HB2 SER A 45 7.050 12.344 -11.244 1.00 0.00 H new ATOM 0 HB3 SER A 45 5.885 12.524 -9.947 1.00 0.00 H new ATOM 0 HG SER A 45 7.138 14.905 -10.616 1.00 0.00 H new ATOM 614 N TYR A 46 10.238 13.166 -10.034 1.00 0.00 N ATOM 615 CA TYR A 46 11.440 13.796 -10.567 1.00 0.00 C ATOM 616 C TYR A 46 11.730 13.307 -11.983 1.00 0.00 C ATOM 617 O TYR A 46 10.937 12.576 -12.574 1.00 0.00 O ATOM 618 CB TYR A 46 12.638 13.508 -9.660 1.00 0.00 C ATOM 619 CG TYR A 46 12.546 12.182 -8.940 1.00 0.00 C ATOM 620 CD1 TYR A 46 11.912 12.080 -7.708 1.00 0.00 C ATOM 621 CD2 TYR A 46 13.093 11.030 -9.492 1.00 0.00 C ATOM 622 CE1 TYR A 46 11.827 10.870 -7.046 1.00 0.00 C ATOM 623 CE2 TYR A 46 13.011 9.816 -8.838 1.00 0.00 C ATOM 624 CZ TYR A 46 12.378 9.741 -7.615 1.00 0.00 C ATOM 625 OH TYR A 46 12.293 8.534 -6.960 1.00 0.00 O ATOM 0 H TYR A 46 10.369 12.204 -9.722 1.00 0.00 H new ATOM 0 HA TYR A 46 11.270 14.872 -10.602 1.00 0.00 H new ATOM 0 HB2 TYR A 46 13.549 13.525 -10.259 1.00 0.00 H new ATOM 0 HB3 TYR A 46 12.726 14.307 -8.923 1.00 0.00 H new ATOM 0 HD1 TYR A 46 11.478 12.962 -7.260 1.00 0.00 H new ATOM 0 HD2 TYR A 46 13.591 11.085 -10.449 1.00 0.00 H new ATOM 0 HE1 TYR A 46 11.332 10.809 -6.088 1.00 0.00 H new ATOM 0 HE2 TYR A 46 13.440 8.930 -9.282 1.00 0.00 H new ATOM 0 HH TYR A 46 11.407 8.445 -6.551 1.00 0.00 H new ATOM 635 N GLY A 47 12.875 13.716 -12.520 1.00 0.00 N ATOM 636 CA GLY A 47 13.252 13.310 -13.862 1.00 0.00 C ATOM 637 C GLY A 47 12.972 11.844 -14.124 1.00 0.00 C ATOM 638 O GLY A 47 11.946 11.496 -14.707 1.00 0.00 O ATOM 0 H GLY A 47 13.548 14.321 -12.050 1.00 0.00 H new ATOM 0 HA2 GLY A 47 12.709 13.916 -14.588 1.00 0.00 H new ATOM 0 HA3 GLY A 47 14.313 13.507 -14.013 1.00 0.00 H new ATOM 642 N GLU A 48 13.888 10.982 -13.693 1.00 0.00 N ATOM 643 CA GLU A 48 13.734 9.545 -13.887 1.00 0.00 C ATOM 644 C GLU A 48 12.264 9.141 -13.822 1.00 0.00 C ATOM 645 O GLU A 48 11.619 9.272 -12.782 1.00 0.00 O ATOM 646 CB GLU A 48 14.533 8.777 -12.831 1.00 0.00 C ATOM 647 CG GLU A 48 16.037 8.854 -13.030 1.00 0.00 C ATOM 648 CD GLU A 48 16.664 10.022 -12.294 1.00 0.00 C ATOM 649 OE1 GLU A 48 15.935 10.988 -11.986 1.00 0.00 O ATOM 650 OE2 GLU A 48 17.882 9.971 -12.027 1.00 0.00 O ATOM 0 H GLU A 48 14.743 11.253 -13.208 1.00 0.00 H new ATOM 0 HA GLU A 48 14.118 9.295 -14.876 1.00 0.00 H new ATOM 0 HB2 GLU A 48 14.285 9.169 -11.844 1.00 0.00 H new ATOM 0 HB3 GLU A 48 14.226 7.731 -12.845 1.00 0.00 H new ATOM 0 HG2 GLU A 48 16.493 7.926 -12.686 1.00 0.00 H new ATOM 0 HG3 GLU A 48 16.255 8.941 -14.094 1.00 0.00 H new ATOM 657 N MET A 49 11.742 8.649 -14.941 1.00 0.00 N ATOM 658 CA MET A 49 10.348 8.225 -15.011 1.00 0.00 C ATOM 659 C MET A 49 10.102 7.369 -16.249 1.00 0.00 C ATOM 660 O MET A 49 10.564 7.696 -17.343 1.00 0.00 O ATOM 661 CB MET A 49 9.423 9.443 -15.027 1.00 0.00 C ATOM 662 CG MET A 49 9.334 10.157 -13.688 1.00 0.00 C ATOM 663 SD MET A 49 7.824 11.128 -13.516 1.00 0.00 S ATOM 664 CE MET A 49 6.890 10.104 -12.382 1.00 0.00 C ATOM 0 H MET A 49 12.262 8.534 -15.811 1.00 0.00 H new ATOM 0 HA MET A 49 10.132 7.625 -14.127 1.00 0.00 H new ATOM 0 HB2 MET A 49 9.775 10.146 -15.782 1.00 0.00 H new ATOM 0 HB3 MET A 49 8.424 9.126 -15.328 1.00 0.00 H new ATOM 0 HG2 MET A 49 9.382 9.422 -12.885 1.00 0.00 H new ATOM 0 HG3 MET A 49 10.197 10.812 -13.572 1.00 0.00 H new ATOM 0 HE1 MET A 49 5.872 10.486 -12.301 1.00 0.00 H new ATOM 0 HE2 MET A 49 6.865 9.079 -12.753 1.00 0.00 H new ATOM 0 HE3 MET A 49 7.363 10.123 -11.400 1.00 0.00 H new ATOM 674 N ILE A 50 9.374 6.273 -16.070 1.00 0.00 N ATOM 675 CA ILE A 50 9.067 5.371 -17.173 1.00 0.00 C ATOM 676 C ILE A 50 7.571 5.355 -17.470 1.00 0.00 C ATOM 677 O ILE A 50 7.156 5.124 -18.605 1.00 0.00 O ATOM 678 CB ILE A 50 9.534 3.934 -16.872 1.00 0.00 C ATOM 679 CG1 ILE A 50 8.495 3.206 -16.017 1.00 0.00 C ATOM 680 CG2 ILE A 50 10.885 3.952 -16.174 1.00 0.00 C ATOM 681 CD1 ILE A 50 8.521 3.612 -14.560 1.00 0.00 C ATOM 0 H ILE A 50 8.985 5.988 -15.171 1.00 0.00 H new ATOM 0 HA ILE A 50 9.605 5.744 -18.045 1.00 0.00 H new ATOM 0 HB ILE A 50 9.642 3.397 -17.814 1.00 0.00 H new ATOM 0 HG12 ILE A 50 7.502 3.400 -16.422 1.00 0.00 H new ATOM 0 HG13 ILE A 50 8.665 2.132 -16.090 1.00 0.00 H new ATOM 0 HG21 ILE A 50 11.202 2.930 -15.968 1.00 0.00 H new ATOM 0 HG22 ILE A 50 11.620 4.437 -16.816 1.00 0.00 H new ATOM 0 HG23 ILE A 50 10.803 4.502 -15.237 1.00 0.00 H new ATOM 0 HD11 ILE A 50 7.759 3.057 -14.014 1.00 0.00 H new ATOM 0 HD12 ILE A 50 9.502 3.392 -14.138 1.00 0.00 H new ATOM 0 HD13 ILE A 50 8.321 4.680 -14.476 1.00 0.00 H new ATOM 693 N GLY A 51 6.766 5.606 -16.442 1.00 0.00 N ATOM 694 CA GLY A 51 5.325 5.618 -16.614 1.00 0.00 C ATOM 695 C GLY A 51 4.782 4.271 -17.050 1.00 0.00 C ATOM 696 O GLY A 51 5.515 3.444 -17.592 1.00 0.00 O ATOM 0 H GLY A 51 7.086 5.801 -15.493 1.00 0.00 H new ATOM 0 HA2 GLY A 51 4.853 5.910 -15.676 1.00 0.00 H new ATOM 0 HA3 GLY A 51 5.057 6.371 -17.355 1.00 0.00 H new ATOM 700 N CYS A 52 3.494 4.050 -16.812 1.00 0.00 N ATOM 701 CA CYS A 52 2.852 2.793 -17.181 1.00 0.00 C ATOM 702 C CYS A 52 2.188 2.904 -18.550 1.00 0.00 C ATOM 703 O CYS A 52 1.392 3.810 -18.794 1.00 0.00 O ATOM 704 CB CYS A 52 1.814 2.398 -16.128 1.00 0.00 C ATOM 705 SG CYS A 52 1.179 0.701 -16.312 1.00 0.00 S ATOM 0 H CYS A 52 2.873 4.725 -16.365 1.00 0.00 H new ATOM 0 HA CYS A 52 3.620 2.021 -17.231 1.00 0.00 H new ATOM 0 HB2 CYS A 52 2.258 2.503 -15.138 1.00 0.00 H new ATOM 0 HB3 CYS A 52 0.978 3.095 -16.178 1.00 0.00 H new ATOM 0 HG CYS A 52 0.310 0.459 -15.376 1.00 0.00 H new ATOM 710 N ASP A 53 2.521 1.975 -19.439 1.00 0.00 N ATOM 711 CA ASP A 53 1.957 1.966 -20.784 1.00 0.00 C ATOM 712 C ASP A 53 0.433 1.907 -20.733 1.00 0.00 C ATOM 713 O ASP A 53 -0.247 2.423 -21.619 1.00 0.00 O ATOM 714 CB ASP A 53 2.499 0.777 -21.579 1.00 0.00 C ATOM 715 CG ASP A 53 1.839 0.641 -22.938 1.00 0.00 C ATOM 716 OD1 ASP A 53 0.796 -0.042 -23.025 1.00 0.00 O ATOM 717 OD2 ASP A 53 2.364 1.217 -23.913 1.00 0.00 O ATOM 0 H ASP A 53 3.179 1.218 -19.253 1.00 0.00 H new ATOM 0 HA ASP A 53 2.251 2.890 -21.281 1.00 0.00 H new ATOM 0 HB2 ASP A 53 3.575 0.891 -21.710 1.00 0.00 H new ATOM 0 HB3 ASP A 53 2.343 -0.139 -21.009 1.00 0.00 H new ATOM 722 N ASN A 54 -0.095 1.275 -19.690 1.00 0.00 N ATOM 723 CA ASN A 54 -1.539 1.147 -19.525 1.00 0.00 C ATOM 724 C ASN A 54 -2.185 2.514 -19.319 1.00 0.00 C ATOM 725 O ASN A 54 -1.891 3.230 -18.361 1.00 0.00 O ATOM 726 CB ASN A 54 -1.859 0.236 -18.338 1.00 0.00 C ATOM 727 CG ASN A 54 -3.313 -0.193 -18.314 1.00 0.00 C ATOM 728 OD1 ASN A 54 -3.868 -0.602 -19.334 1.00 0.00 O ATOM 729 ND2 ASN A 54 -3.937 -0.102 -17.146 1.00 0.00 N ATOM 0 H ASN A 54 0.455 0.844 -18.947 1.00 0.00 H new ATOM 0 HA ASN A 54 -1.946 0.705 -20.434 1.00 0.00 H new ATOM 0 HB2 ASN A 54 -1.223 -0.648 -18.380 1.00 0.00 H new ATOM 0 HB3 ASN A 54 -1.621 0.756 -17.410 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -4.916 -0.377 -17.068 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -3.437 0.243 -16.326 1.00 0.00 H new ATOM 736 N PRO A 55 -3.089 2.886 -20.238 1.00 0.00 N ATOM 737 CA PRO A 55 -3.797 4.168 -20.179 1.00 0.00 C ATOM 738 C PRO A 55 -4.798 4.224 -19.030 1.00 0.00 C ATOM 739 O PRO A 55 -5.074 5.294 -18.487 1.00 0.00 O ATOM 740 CB PRO A 55 -4.523 4.234 -21.525 1.00 0.00 C ATOM 741 CG PRO A 55 -4.693 2.812 -21.935 1.00 0.00 C ATOM 742 CD PRO A 55 -3.488 2.082 -21.406 1.00 0.00 C ATOM 0 HA PRO A 55 -3.117 5.002 -20.005 1.00 0.00 H new ATOM 0 HB2 PRO A 55 -5.486 4.737 -21.431 1.00 0.00 H new ATOM 0 HB3 PRO A 55 -3.943 4.791 -22.261 1.00 0.00 H new ATOM 0 HG2 PRO A 55 -5.613 2.395 -21.525 1.00 0.00 H new ATOM 0 HG3 PRO A 55 -4.758 2.724 -23.019 1.00 0.00 H new ATOM 0 HD2 PRO A 55 -3.730 1.057 -21.125 1.00 0.00 H new ATOM 0 HD3 PRO A 55 -2.692 2.029 -22.149 1.00 0.00 H new ATOM 750 N ASP A 56 -5.338 3.067 -18.665 1.00 0.00 N ATOM 751 CA ASP A 56 -6.308 2.985 -17.578 1.00 0.00 C ATOM 752 C ASP A 56 -5.639 3.244 -16.232 1.00 0.00 C ATOM 753 O ASP A 56 -6.242 3.825 -15.329 1.00 0.00 O ATOM 754 CB ASP A 56 -6.982 1.613 -17.571 1.00 0.00 C ATOM 755 CG ASP A 56 -7.340 1.136 -18.965 1.00 0.00 C ATOM 756 OD1 ASP A 56 -8.392 1.563 -19.487 1.00 0.00 O ATOM 757 OD2 ASP A 56 -6.569 0.337 -19.535 1.00 0.00 O ATOM 0 H ASP A 56 -5.121 2.173 -19.105 1.00 0.00 H new ATOM 0 HA ASP A 56 -7.065 3.752 -17.740 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -6.318 0.888 -17.102 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -7.885 1.658 -16.963 1.00 0.00 H new ATOM 762 N CYS A 57 -4.390 2.809 -16.104 1.00 0.00 N ATOM 763 CA CYS A 57 -3.639 2.991 -14.868 1.00 0.00 C ATOM 764 C CYS A 57 -3.800 4.414 -14.339 1.00 0.00 C ATOM 765 O CYS A 57 -3.438 5.381 -15.009 1.00 0.00 O ATOM 766 CB CYS A 57 -2.157 2.685 -15.097 1.00 0.00 C ATOM 767 SG CYS A 57 -1.251 2.225 -13.586 1.00 0.00 S ATOM 0 H CYS A 57 -3.876 2.328 -16.842 1.00 0.00 H new ATOM 0 HA CYS A 57 -4.035 2.298 -14.126 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -2.072 1.874 -15.820 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -1.681 3.559 -15.541 1.00 0.00 H new ATOM 0 HG CYS A 57 -0.008 1.983 -13.882 1.00 0.00 H new ATOM 772 N SER A 58 -4.344 4.532 -13.132 1.00 0.00 N ATOM 773 CA SER A 58 -4.556 5.835 -12.514 1.00 0.00 C ATOM 774 C SER A 58 -3.226 6.532 -12.244 1.00 0.00 C ATOM 775 O SER A 58 -3.052 7.708 -12.565 1.00 0.00 O ATOM 776 CB SER A 58 -5.339 5.683 -11.208 1.00 0.00 C ATOM 777 OG SER A 58 -5.710 6.946 -10.685 1.00 0.00 O ATOM 0 H SER A 58 -4.646 3.741 -12.563 1.00 0.00 H new ATOM 0 HA SER A 58 -5.133 6.448 -13.207 1.00 0.00 H new ATOM 0 HB2 SER A 58 -6.232 5.082 -11.383 1.00 0.00 H new ATOM 0 HB3 SER A 58 -4.733 5.147 -10.477 1.00 0.00 H new ATOM 0 HG SER A 58 -6.210 6.821 -9.852 1.00 0.00 H new ATOM 783 N ILE A 59 -2.290 5.797 -11.651 1.00 0.00 N ATOM 784 CA ILE A 59 -0.975 6.343 -11.339 1.00 0.00 C ATOM 785 C ILE A 59 -0.162 6.578 -12.607 1.00 0.00 C ATOM 786 O ILE A 59 0.359 7.671 -12.828 1.00 0.00 O ATOM 787 CB ILE A 59 -0.186 5.409 -10.403 1.00 0.00 C ATOM 788 CG1 ILE A 59 -0.971 5.162 -9.112 1.00 0.00 C ATOM 789 CG2 ILE A 59 1.181 6.001 -10.093 1.00 0.00 C ATOM 790 CD1 ILE A 59 -0.392 4.059 -8.254 1.00 0.00 C ATOM 0 H ILE A 59 -2.418 4.823 -11.377 1.00 0.00 H new ATOM 0 HA ILE A 59 -1.140 7.295 -10.835 1.00 0.00 H new ATOM 0 HB ILE A 59 -0.041 4.453 -10.906 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -1.001 6.085 -8.532 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -2.001 4.911 -9.365 1.00 0.00 H new ATOM 0 HG21 ILE A 59 1.727 5.329 -9.430 1.00 0.00 H new ATOM 0 HG22 ILE A 59 1.740 6.130 -11.020 1.00 0.00 H new ATOM 0 HG23 ILE A 59 1.057 6.969 -9.607 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -0.999 3.940 -7.357 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -0.388 3.125 -8.816 1.00 0.00 H new ATOM 0 HD13 ILE A 59 0.628 4.316 -7.970 1.00 0.00 H new ATOM 802 N GLU A 60 -0.061 5.546 -13.439 1.00 0.00 N ATOM 803 CA GLU A 60 0.688 5.642 -14.686 1.00 0.00 C ATOM 804 C GLU A 60 1.925 6.518 -14.512 1.00 0.00 C ATOM 805 O GLU A 60 2.259 7.319 -15.385 1.00 0.00 O ATOM 806 CB GLU A 60 -0.199 6.207 -15.797 1.00 0.00 C ATOM 807 CG GLU A 60 -0.646 7.638 -15.550 1.00 0.00 C ATOM 808 CD GLU A 60 -1.611 8.138 -16.607 1.00 0.00 C ATOM 809 OE1 GLU A 60 -1.292 8.016 -17.808 1.00 0.00 O ATOM 810 OE2 GLU A 60 -2.686 8.652 -16.233 1.00 0.00 O ATOM 0 H GLU A 60 -0.488 4.635 -13.272 1.00 0.00 H new ATOM 0 HA GLU A 60 1.011 4.639 -14.964 1.00 0.00 H new ATOM 0 HB2 GLU A 60 0.343 6.163 -16.741 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -1.080 5.574 -15.905 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -1.120 7.703 -14.571 1.00 0.00 H new ATOM 0 HG3 GLU A 60 0.228 8.289 -15.525 1.00 0.00 H new ATOM 817 N TRP A 61 2.600 6.360 -13.379 1.00 0.00 N ATOM 818 CA TRP A 61 3.800 7.137 -13.090 1.00 0.00 C ATOM 819 C TRP A 61 4.559 6.546 -11.907 1.00 0.00 C ATOM 820 O TRP A 61 3.959 6.149 -10.908 1.00 0.00 O ATOM 821 CB TRP A 61 3.432 8.593 -12.799 1.00 0.00 C ATOM 822 CG TRP A 61 3.130 9.387 -14.034 1.00 0.00 C ATOM 823 CD1 TRP A 61 1.912 9.867 -14.422 1.00 0.00 C ATOM 824 CD2 TRP A 61 4.063 9.791 -15.042 1.00 0.00 C ATOM 825 NE1 TRP A 61 2.032 10.546 -15.611 1.00 0.00 N ATOM 826 CE2 TRP A 61 3.341 10.514 -16.012 1.00 0.00 C ATOM 827 CE3 TRP A 61 5.438 9.615 -15.219 1.00 0.00 C ATOM 828 CZ2 TRP A 61 3.950 11.058 -17.140 1.00 0.00 C ATOM 829 CZ3 TRP A 61 6.040 10.154 -16.340 1.00 0.00 C ATOM 830 CH2 TRP A 61 5.297 10.869 -17.288 1.00 0.00 C ATOM 0 H TRP A 61 2.337 5.701 -12.646 1.00 0.00 H new ATOM 0 HA TRP A 61 4.446 7.101 -13.967 1.00 0.00 H new ATOM 0 HB2 TRP A 61 2.564 8.616 -12.139 1.00 0.00 H new ATOM 0 HB3 TRP A 61 4.253 9.068 -12.262 1.00 0.00 H new ATOM 0 HD1 TRP A 61 0.990 9.733 -13.875 1.00 0.00 H new ATOM 0 HE1 TRP A 61 1.269 11.000 -16.113 1.00 0.00 H new ATOM 0 HE3 TRP A 61 6.020 9.067 -14.492 1.00 0.00 H new ATOM 0 HZ2 TRP A 61 3.379 11.610 -17.872 1.00 0.00 H new ATOM 0 HZ3 TRP A 61 7.102 10.022 -16.488 1.00 0.00 H new ATOM 0 HH2 TRP A 61 5.797 11.279 -18.153 1.00 0.00 H new ATOM 841 N PHE A 62 5.882 6.490 -12.026 1.00 0.00 N ATOM 842 CA PHE A 62 6.723 5.947 -10.966 1.00 0.00 C ATOM 843 C PHE A 62 8.172 6.390 -11.141 1.00 0.00 C ATOM 844 O PHE A 62 8.488 7.183 -12.029 1.00 0.00 O ATOM 845 CB PHE A 62 6.642 4.419 -10.956 1.00 0.00 C ATOM 846 CG PHE A 62 5.239 3.891 -11.039 1.00 0.00 C ATOM 847 CD1 PHE A 62 4.444 3.816 -9.907 1.00 0.00 C ATOM 848 CD2 PHE A 62 4.713 3.472 -12.251 1.00 0.00 C ATOM 849 CE1 PHE A 62 3.153 3.330 -9.981 1.00 0.00 C ATOM 850 CE2 PHE A 62 3.421 2.986 -12.331 1.00 0.00 C ATOM 851 CZ PHE A 62 2.640 2.916 -11.194 1.00 0.00 C ATOM 0 H PHE A 62 6.394 6.814 -12.846 1.00 0.00 H new ATOM 0 HA PHE A 62 6.358 6.330 -10.013 1.00 0.00 H new ATOM 0 HB2 PHE A 62 7.219 4.027 -11.794 1.00 0.00 H new ATOM 0 HB3 PHE A 62 7.109 4.045 -10.045 1.00 0.00 H new ATOM 0 HD1 PHE A 62 4.838 4.141 -8.956 1.00 0.00 H new ATOM 0 HD2 PHE A 62 5.319 3.526 -13.143 1.00 0.00 H new ATOM 0 HE1 PHE A 62 2.545 3.274 -9.090 1.00 0.00 H new ATOM 0 HE2 PHE A 62 3.023 2.662 -13.281 1.00 0.00 H new ATOM 0 HZ PHE A 62 1.630 2.538 -11.254 1.00 0.00 H new ATOM 861 N HIS A 63 9.050 5.873 -10.287 1.00 0.00 N ATOM 862 CA HIS A 63 10.466 6.215 -10.345 1.00 0.00 C ATOM 863 C HIS A 63 11.299 5.010 -10.772 1.00 0.00 C ATOM 864 O HIS A 63 10.758 3.958 -11.114 1.00 0.00 O ATOM 865 CB HIS A 63 10.946 6.726 -8.987 1.00 0.00 C ATOM 866 CG HIS A 63 10.113 7.843 -8.438 1.00 0.00 C ATOM 867 ND1 HIS A 63 9.822 7.977 -7.097 1.00 0.00 N ATOM 868 CD2 HIS A 63 9.508 8.883 -9.058 1.00 0.00 C ATOM 869 CE1 HIS A 63 9.073 9.050 -6.916 1.00 0.00 C ATOM 870 NE2 HIS A 63 8.868 9.618 -8.091 1.00 0.00 N ATOM 0 H HIS A 63 8.805 5.216 -9.547 1.00 0.00 H new ATOM 0 HA HIS A 63 10.593 7.004 -11.086 1.00 0.00 H new ATOM 0 HB2 HIS A 63 10.945 5.900 -8.276 1.00 0.00 H new ATOM 0 HB3 HIS A 63 11.978 7.065 -9.080 1.00 0.00 H new ATOM 0 HD1 HIS A 63 10.136 7.346 -6.360 1.00 0.00 H new ATOM 0 HD2 HIS A 63 9.525 9.095 -10.117 1.00 0.00 H new ATOM 0 HE1 HIS A 63 8.693 9.403 -5.969 1.00 0.00 H new ATOM 878 N PHE A 64 12.618 5.170 -10.750 1.00 0.00 N ATOM 879 CA PHE A 64 13.525 4.096 -11.136 1.00 0.00 C ATOM 880 C PHE A 64 14.065 3.372 -9.906 1.00 0.00 C ATOM 881 O PHE A 64 14.114 2.142 -9.868 1.00 0.00 O ATOM 882 CB PHE A 64 14.686 4.653 -11.964 1.00 0.00 C ATOM 883 CG PHE A 64 14.313 4.962 -13.386 1.00 0.00 C ATOM 884 CD1 PHE A 64 13.072 5.497 -13.690 1.00 0.00 C ATOM 885 CD2 PHE A 64 15.204 4.717 -14.418 1.00 0.00 C ATOM 886 CE1 PHE A 64 12.726 5.783 -14.997 1.00 0.00 C ATOM 887 CE2 PHE A 64 14.864 5.002 -15.727 1.00 0.00 C ATOM 888 CZ PHE A 64 13.623 5.534 -16.017 1.00 0.00 C ATOM 0 H PHE A 64 13.083 6.033 -10.469 1.00 0.00 H new ATOM 0 HA PHE A 64 12.966 3.382 -11.741 1.00 0.00 H new ATOM 0 HB2 PHE A 64 15.058 5.561 -11.489 1.00 0.00 H new ATOM 0 HB3 PHE A 64 15.504 3.932 -11.959 1.00 0.00 H new ATOM 0 HD1 PHE A 64 12.366 5.693 -12.896 1.00 0.00 H new ATOM 0 HD2 PHE A 64 16.175 4.299 -14.197 1.00 0.00 H new ATOM 0 HE1 PHE A 64 11.755 6.201 -15.220 1.00 0.00 H new ATOM 0 HE2 PHE A 64 15.568 4.809 -16.523 1.00 0.00 H new ATOM 0 HZ PHE A 64 13.355 5.755 -17.040 1.00 0.00 H new ATOM 898 N ALA A 65 14.469 4.143 -8.902 1.00 0.00 N ATOM 899 CA ALA A 65 15.004 3.576 -7.671 1.00 0.00 C ATOM 900 C ALA A 65 13.882 3.143 -6.733 1.00 0.00 C ATOM 901 O ALA A 65 14.071 3.058 -5.520 1.00 0.00 O ATOM 902 CB ALA A 65 15.914 4.580 -6.979 1.00 0.00 C ATOM 0 H ALA A 65 14.436 5.162 -8.917 1.00 0.00 H new ATOM 0 HA ALA A 65 15.587 2.692 -7.931 1.00 0.00 H new ATOM 0 HB1 ALA A 65 16.306 4.143 -6.061 1.00 0.00 H new ATOM 0 HB2 ALA A 65 16.741 4.838 -7.641 1.00 0.00 H new ATOM 0 HB3 ALA A 65 15.347 5.480 -6.739 1.00 0.00 H new ATOM 908 N CYS A 66 12.713 2.870 -7.304 1.00 0.00 N ATOM 909 CA CYS A 66 11.559 2.446 -6.520 1.00 0.00 C ATOM 910 C CYS A 66 11.025 1.107 -7.018 1.00 0.00 C ATOM 911 O CYS A 66 10.320 0.400 -6.298 1.00 0.00 O ATOM 912 CB CYS A 66 10.456 3.504 -6.585 1.00 0.00 C ATOM 913 SG CYS A 66 10.511 4.720 -5.230 1.00 0.00 S ATOM 0 H CYS A 66 12.540 2.935 -8.307 1.00 0.00 H new ATOM 0 HA CYS A 66 11.878 2.327 -5.485 1.00 0.00 H new ATOM 0 HB2 CYS A 66 10.529 4.032 -7.536 1.00 0.00 H new ATOM 0 HB3 CYS A 66 9.487 3.005 -6.572 1.00 0.00 H new ATOM 0 HG CYS A 66 9.542 5.574 -5.374 1.00 0.00 H new ATOM 918 N VAL A 67 11.367 0.763 -8.256 1.00 0.00 N ATOM 919 CA VAL A 67 10.923 -0.492 -8.852 1.00 0.00 C ATOM 920 C VAL A 67 12.070 -1.196 -9.568 1.00 0.00 C ATOM 921 O VAL A 67 11.850 -2.005 -10.468 1.00 0.00 O ATOM 922 CB VAL A 67 9.772 -0.264 -9.849 1.00 0.00 C ATOM 923 CG1 VAL A 67 8.525 0.220 -9.125 1.00 0.00 C ATOM 924 CG2 VAL A 67 10.190 0.725 -10.927 1.00 0.00 C ATOM 0 H VAL A 67 11.950 1.336 -8.866 1.00 0.00 H new ATOM 0 HA VAL A 67 10.567 -1.121 -8.036 1.00 0.00 H new ATOM 0 HB VAL A 67 9.538 -1.214 -10.330 1.00 0.00 H new ATOM 0 HG11 VAL A 67 7.723 0.375 -9.846 1.00 0.00 H new ATOM 0 HG12 VAL A 67 8.216 -0.527 -8.394 1.00 0.00 H new ATOM 0 HG13 VAL A 67 8.742 1.159 -8.615 1.00 0.00 H new ATOM 0 HG21 VAL A 67 9.365 0.875 -11.623 1.00 0.00 H new ATOM 0 HG22 VAL A 67 10.452 1.677 -10.465 1.00 0.00 H new ATOM 0 HG23 VAL A 67 11.053 0.333 -11.466 1.00 0.00 H new ATOM 934 N GLY A 68 13.296 -0.882 -9.161 1.00 0.00 N ATOM 935 CA GLY A 68 14.461 -1.494 -9.774 1.00 0.00 C ATOM 936 C GLY A 68 14.474 -1.332 -11.282 1.00 0.00 C ATOM 937 O GLY A 68 14.184 -2.277 -12.017 1.00 0.00 O ATOM 0 H GLY A 68 13.504 -0.215 -8.418 1.00 0.00 H new ATOM 0 HA2 GLY A 68 15.364 -1.049 -9.356 1.00 0.00 H new ATOM 0 HA3 GLY A 68 14.484 -2.555 -9.525 1.00 0.00 H new ATOM 941 N LEU A 69 14.810 -0.133 -11.744 1.00 0.00 N ATOM 942 CA LEU A 69 14.858 0.150 -13.174 1.00 0.00 C ATOM 943 C LEU A 69 16.268 0.543 -13.604 1.00 0.00 C ATOM 944 O LEU A 69 16.905 -0.152 -14.395 1.00 0.00 O ATOM 945 CB LEU A 69 13.875 1.267 -13.526 1.00 0.00 C ATOM 946 CG LEU A 69 12.422 0.841 -13.737 1.00 0.00 C ATOM 947 CD1 LEU A 69 11.493 2.042 -13.644 1.00 0.00 C ATOM 948 CD2 LEU A 69 12.260 0.143 -15.080 1.00 0.00 C ATOM 0 H LEU A 69 15.053 0.659 -11.149 1.00 0.00 H new ATOM 0 HA LEU A 69 14.574 -0.757 -13.709 1.00 0.00 H new ATOM 0 HB2 LEU A 69 13.902 2.012 -12.730 1.00 0.00 H new ATOM 0 HB3 LEU A 69 14.224 1.758 -14.434 1.00 0.00 H new ATOM 0 HG LEU A 69 12.153 0.138 -12.949 1.00 0.00 H new ATOM 0 HD11 LEU A 69 10.463 1.718 -13.797 1.00 0.00 H new ATOM 0 HD12 LEU A 69 11.587 2.499 -12.659 1.00 0.00 H new ATOM 0 HD13 LEU A 69 11.762 2.770 -14.409 1.00 0.00 H new ATOM 0 HD21 LEU A 69 11.219 -0.153 -15.213 1.00 0.00 H new ATOM 0 HD22 LEU A 69 12.549 0.824 -15.881 1.00 0.00 H new ATOM 0 HD23 LEU A 69 12.896 -0.742 -15.109 1.00 0.00 H new ATOM 960 N THR A 70 16.751 1.663 -13.075 1.00 0.00 N ATOM 961 CA THR A 70 18.086 2.149 -13.402 1.00 0.00 C ATOM 962 C THR A 70 18.336 2.097 -14.905 1.00 0.00 C ATOM 963 O THR A 70 19.481 2.016 -15.352 1.00 0.00 O ATOM 964 CB THR A 70 19.174 1.330 -12.683 1.00 0.00 C ATOM 965 OG1 THR A 70 18.826 1.155 -11.305 1.00 0.00 O ATOM 966 CG2 THR A 70 20.527 2.018 -12.787 1.00 0.00 C ATOM 0 H THR A 70 16.237 2.251 -12.418 1.00 0.00 H new ATOM 0 HA THR A 70 18.138 3.184 -13.063 1.00 0.00 H new ATOM 0 HB THR A 70 19.242 0.355 -13.166 1.00 0.00 H new ATOM 0 HG1 THR A 70 19.522 0.632 -10.856 1.00 0.00 H new ATOM 0 HG21 THR A 70 21.279 1.421 -12.272 1.00 0.00 H new ATOM 0 HG22 THR A 70 20.803 2.122 -13.836 1.00 0.00 H new ATOM 0 HG23 THR A 70 20.470 3.005 -12.327 1.00 0.00 H new ATOM 974 N THR A 71 17.259 2.144 -15.682 1.00 0.00 N ATOM 975 CA THR A 71 17.362 2.102 -17.135 1.00 0.00 C ATOM 976 C THR A 71 15.989 2.219 -17.787 1.00 0.00 C ATOM 977 O THR A 71 15.180 1.293 -17.727 1.00 0.00 O ATOM 978 CB THR A 71 18.035 0.802 -17.613 1.00 0.00 C ATOM 979 OG1 THR A 71 17.763 -0.258 -16.691 1.00 0.00 O ATOM 980 CG2 THR A 71 19.539 0.990 -17.749 1.00 0.00 C ATOM 0 H THR A 71 16.304 2.211 -15.329 1.00 0.00 H new ATOM 0 HA THR A 71 17.977 2.952 -17.433 1.00 0.00 H new ATOM 0 HB THR A 71 17.627 0.546 -18.591 1.00 0.00 H new ATOM 0 HG1 THR A 71 16.981 -0.026 -16.148 1.00 0.00 H new ATOM 0 HG21 THR A 71 19.993 0.059 -18.088 1.00 0.00 H new ATOM 0 HG22 THR A 71 19.743 1.778 -18.474 1.00 0.00 H new ATOM 0 HG23 THR A 71 19.960 1.268 -16.783 1.00 0.00 H new ATOM 988 N LYS A 72 15.731 3.363 -18.412 1.00 0.00 N ATOM 989 CA LYS A 72 14.456 3.602 -19.078 1.00 0.00 C ATOM 990 C LYS A 72 14.119 2.461 -20.032 1.00 0.00 C ATOM 991 O LYS A 72 14.715 2.316 -21.100 1.00 0.00 O ATOM 992 CB LYS A 72 14.497 4.926 -19.843 1.00 0.00 C ATOM 993 CG LYS A 72 13.144 5.360 -20.380 1.00 0.00 C ATOM 994 CD LYS A 72 13.020 6.874 -20.422 1.00 0.00 C ATOM 995 CE LYS A 72 11.580 7.321 -20.219 1.00 0.00 C ATOM 996 NZ LYS A 72 11.478 8.796 -20.040 1.00 0.00 N ATOM 0 H LYS A 72 16.389 4.140 -18.471 1.00 0.00 H new ATOM 0 HA LYS A 72 13.680 3.655 -18.315 1.00 0.00 H new ATOM 0 HB2 LYS A 72 14.884 5.704 -19.185 1.00 0.00 H new ATOM 0 HB3 LYS A 72 15.196 4.834 -20.674 1.00 0.00 H new ATOM 0 HG2 LYS A 72 13.002 4.955 -21.382 1.00 0.00 H new ATOM 0 HG3 LYS A 72 12.353 4.947 -19.754 1.00 0.00 H new ATOM 0 HD2 LYS A 72 13.651 7.313 -19.649 1.00 0.00 H new ATOM 0 HD3 LYS A 72 13.385 7.244 -21.380 1.00 0.00 H new ATOM 0 HE2 LYS A 72 10.981 7.017 -21.077 1.00 0.00 H new ATOM 0 HE3 LYS A 72 11.164 6.819 -19.346 1.00 0.00 H new ATOM 0 HZ1 LYS A 72 11.136 9.006 -19.081 1.00 0.00 H new ATOM 0 HZ2 LYS A 72 12.414 9.228 -20.176 1.00 0.00 H new ATOM 0 HZ3 LYS A 72 10.812 9.185 -20.738 1.00 0.00 H new ATOM 1010 N PRO A 73 13.140 1.631 -19.642 1.00 0.00 N ATOM 1011 CA PRO A 73 12.701 0.490 -20.451 1.00 0.00 C ATOM 1012 C PRO A 73 11.964 0.923 -21.714 1.00 0.00 C ATOM 1013 O PRO A 73 12.173 0.361 -22.789 1.00 0.00 O ATOM 1014 CB PRO A 73 11.756 -0.266 -19.513 1.00 0.00 C ATOM 1015 CG PRO A 73 11.256 0.768 -18.565 1.00 0.00 C ATOM 1016 CD PRO A 73 12.386 1.743 -18.383 1.00 0.00 C ATOM 0 HA PRO A 73 13.542 -0.107 -20.804 1.00 0.00 H new ATOM 0 HB2 PRO A 73 10.936 -0.727 -20.064 1.00 0.00 H new ATOM 0 HB3 PRO A 73 12.277 -1.066 -18.987 1.00 0.00 H new ATOM 0 HG2 PRO A 73 10.371 1.266 -18.961 1.00 0.00 H new ATOM 0 HG3 PRO A 73 10.970 0.320 -17.613 1.00 0.00 H new ATOM 0 HD2 PRO A 73 12.020 2.757 -18.223 1.00 0.00 H new ATOM 0 HD3 PRO A 73 13.003 1.487 -17.521 1.00 0.00 H new ATOM 1024 N ARG A 74 11.103 1.926 -21.576 1.00 0.00 N ATOM 1025 CA ARG A 74 10.335 2.434 -22.706 1.00 0.00 C ATOM 1026 C ARG A 74 9.912 1.296 -23.631 1.00 0.00 C ATOM 1027 O ARG A 74 9.746 1.490 -24.835 1.00 0.00 O ATOM 1028 CB ARG A 74 11.156 3.462 -23.487 1.00 0.00 C ATOM 1029 CG ARG A 74 10.335 4.270 -24.479 1.00 0.00 C ATOM 1030 CD ARG A 74 11.161 4.670 -25.691 1.00 0.00 C ATOM 1031 NE ARG A 74 10.333 5.221 -26.760 1.00 0.00 N ATOM 1032 CZ ARG A 74 9.971 6.497 -26.826 1.00 0.00 C ATOM 1033 NH1 ARG A 74 10.361 7.349 -25.888 1.00 0.00 N ATOM 1034 NH2 ARG A 74 9.216 6.923 -27.830 1.00 0.00 N ATOM 0 H ARG A 74 10.920 2.403 -20.693 1.00 0.00 H new ATOM 0 HA ARG A 74 9.438 2.916 -22.317 1.00 0.00 H new ATOM 0 HB2 ARG A 74 11.634 4.144 -22.783 1.00 0.00 H new ATOM 0 HB3 ARG A 74 11.953 2.947 -24.023 1.00 0.00 H new ATOM 0 HG2 ARG A 74 9.474 3.685 -24.801 1.00 0.00 H new ATOM 0 HG3 ARG A 74 9.948 5.164 -23.990 1.00 0.00 H new ATOM 0 HD2 ARG A 74 11.907 5.407 -25.394 1.00 0.00 H new ATOM 0 HD3 ARG A 74 11.703 3.801 -26.064 1.00 0.00 H new ATOM 0 HE ARG A 74 10.015 4.591 -27.497 1.00 0.00 H new ATOM 0 HH11 ARG A 74 10.940 7.025 -25.114 1.00 0.00 H new ATOM 0 HH12 ARG A 74 10.082 8.329 -25.941 1.00 0.00 H new ATOM 0 HH21 ARG A 74 8.913 6.270 -28.553 1.00 0.00 H new ATOM 0 HH22 ARG A 74 8.939 7.903 -27.879 1.00 0.00 H new ATOM 1048 N GLY A 75 9.739 0.108 -23.059 1.00 0.00 N ATOM 1049 CA GLY A 75 9.337 -1.043 -23.847 1.00 0.00 C ATOM 1050 C GLY A 75 8.142 -1.762 -23.254 1.00 0.00 C ATOM 1051 O GLY A 75 8.233 -2.932 -22.882 1.00 0.00 O ATOM 0 H GLY A 75 9.870 -0.078 -22.065 1.00 0.00 H new ATOM 0 HA2 GLY A 75 9.097 -0.720 -24.860 1.00 0.00 H new ATOM 0 HA3 GLY A 75 10.174 -1.737 -23.924 1.00 0.00 H new ATOM 1055 N LYS A 76 7.017 -1.061 -23.163 1.00 0.00 N ATOM 1056 CA LYS A 76 5.797 -1.639 -22.611 1.00 0.00 C ATOM 1057 C LYS A 76 5.984 -2.002 -21.142 1.00 0.00 C ATOM 1058 O LYS A 76 5.491 -3.031 -20.679 1.00 0.00 O ATOM 1059 CB LYS A 76 5.391 -2.882 -23.407 1.00 0.00 C ATOM 1060 CG LYS A 76 5.029 -2.587 -24.852 1.00 0.00 C ATOM 1061 CD LYS A 76 3.734 -1.799 -24.953 1.00 0.00 C ATOM 1062 CE LYS A 76 2.531 -2.654 -24.585 1.00 0.00 C ATOM 1063 NZ LYS A 76 2.337 -3.779 -25.542 1.00 0.00 N ATOM 0 H LYS A 76 6.925 -0.091 -23.465 1.00 0.00 H new ATOM 0 HA LYS A 76 5.005 -0.893 -22.685 1.00 0.00 H new ATOM 0 HB2 LYS A 76 6.210 -3.600 -23.386 1.00 0.00 H new ATOM 0 HB3 LYS A 76 4.540 -3.355 -22.917 1.00 0.00 H new ATOM 0 HG2 LYS A 76 5.836 -2.025 -25.323 1.00 0.00 H new ATOM 0 HG3 LYS A 76 4.930 -3.523 -25.402 1.00 0.00 H new ATOM 0 HD2 LYS A 76 3.782 -0.933 -24.293 1.00 0.00 H new ATOM 0 HD3 LYS A 76 3.616 -1.420 -25.968 1.00 0.00 H new ATOM 0 HE2 LYS A 76 2.662 -3.052 -23.579 1.00 0.00 H new ATOM 0 HE3 LYS A 76 1.635 -2.033 -24.568 1.00 0.00 H new ATOM 0 HZ1 LYS A 76 1.369 -4.147 -25.453 1.00 0.00 H new ATOM 0 HZ2 LYS A 76 2.490 -3.439 -26.513 1.00 0.00 H new ATOM 0 HZ3 LYS A 76 3.017 -4.537 -25.329 1.00 0.00 H new ATOM 1077 N TRP A 77 6.697 -1.151 -20.413 1.00 0.00 N ATOM 1078 CA TRP A 77 6.947 -1.383 -18.995 1.00 0.00 C ATOM 1079 C TRP A 77 5.670 -1.206 -18.181 1.00 0.00 C ATOM 1080 O TRP A 77 5.214 -0.085 -17.958 1.00 0.00 O ATOM 1081 CB TRP A 77 8.028 -0.428 -18.484 1.00 0.00 C ATOM 1082 CG TRP A 77 8.399 -0.663 -17.051 1.00 0.00 C ATOM 1083 CD1 TRP A 77 9.387 -1.483 -16.585 1.00 0.00 C ATOM 1084 CD2 TRP A 77 7.786 -0.074 -15.899 1.00 0.00 C ATOM 1085 NE1 TRP A 77 9.425 -1.438 -15.212 1.00 0.00 N ATOM 1086 CE2 TRP A 77 8.454 -0.581 -14.767 1.00 0.00 C ATOM 1087 CE3 TRP A 77 6.740 0.834 -15.714 1.00 0.00 C ATOM 1088 CZ2 TRP A 77 8.107 -0.210 -13.471 1.00 0.00 C ATOM 1089 CZ3 TRP A 77 6.397 1.201 -14.427 1.00 0.00 C ATOM 1090 CH2 TRP A 77 7.079 0.681 -13.319 1.00 0.00 C ATOM 0 H TRP A 77 7.112 -0.295 -20.780 1.00 0.00 H new ATOM 0 HA TRP A 77 7.293 -2.410 -18.876 1.00 0.00 H new ATOM 0 HB2 TRP A 77 8.918 -0.533 -19.104 1.00 0.00 H new ATOM 0 HB3 TRP A 77 7.679 0.598 -18.598 1.00 0.00 H new ATOM 0 HD1 TRP A 77 10.042 -2.079 -17.204 1.00 0.00 H new ATOM 0 HE1 TRP A 77 10.072 -1.959 -14.620 1.00 0.00 H new ATOM 0 HE3 TRP A 77 6.209 1.241 -16.562 1.00 0.00 H new ATOM 0 HZ2 TRP A 77 8.630 -0.611 -12.616 1.00 0.00 H new ATOM 0 HZ3 TRP A 77 5.589 1.901 -14.272 1.00 0.00 H new ATOM 0 HH2 TRP A 77 6.788 0.989 -12.326 1.00 0.00 H new ATOM 1101 N PHE A 78 5.097 -2.321 -17.739 1.00 0.00 N ATOM 1102 CA PHE A 78 3.871 -2.289 -16.950 1.00 0.00 C ATOM 1103 C PHE A 78 4.184 -2.343 -15.457 1.00 0.00 C ATOM 1104 O PHE A 78 4.952 -3.191 -15.002 1.00 0.00 O ATOM 1105 CB PHE A 78 2.961 -3.457 -17.334 1.00 0.00 C ATOM 1106 CG PHE A 78 1.990 -3.125 -18.431 1.00 0.00 C ATOM 1107 CD1 PHE A 78 2.442 -2.696 -19.668 1.00 0.00 C ATOM 1108 CD2 PHE A 78 0.625 -3.240 -18.223 1.00 0.00 C ATOM 1109 CE1 PHE A 78 1.550 -2.389 -20.679 1.00 0.00 C ATOM 1110 CE2 PHE A 78 -0.271 -2.935 -19.230 1.00 0.00 C ATOM 1111 CZ PHE A 78 0.192 -2.508 -20.460 1.00 0.00 C ATOM 0 H PHE A 78 5.462 -3.257 -17.914 1.00 0.00 H new ATOM 0 HA PHE A 78 3.356 -1.352 -17.162 1.00 0.00 H new ATOM 0 HB2 PHE A 78 3.577 -4.299 -17.648 1.00 0.00 H new ATOM 0 HB3 PHE A 78 2.406 -3.779 -16.453 1.00 0.00 H new ATOM 0 HD1 PHE A 78 3.503 -2.600 -19.845 1.00 0.00 H new ATOM 0 HD2 PHE A 78 0.257 -3.572 -17.263 1.00 0.00 H new ATOM 0 HE1 PHE A 78 1.915 -2.056 -21.639 1.00 0.00 H new ATOM 0 HE2 PHE A 78 -1.333 -3.030 -19.056 1.00 0.00 H new ATOM 0 HZ PHE A 78 -0.507 -2.268 -21.248 1.00 0.00 H new ATOM 1121 N CYS A 79 3.583 -1.432 -14.699 1.00 0.00 N ATOM 1122 CA CYS A 79 3.796 -1.374 -13.258 1.00 0.00 C ATOM 1123 C CYS A 79 3.503 -2.724 -12.610 1.00 0.00 C ATOM 1124 O CYS A 79 2.732 -3.534 -13.125 1.00 0.00 O ATOM 1125 CB CYS A 79 2.911 -0.293 -12.634 1.00 0.00 C ATOM 1126 SG CYS A 79 1.136 -0.702 -12.619 1.00 0.00 S ATOM 0 H CYS A 79 2.944 -0.723 -15.059 1.00 0.00 H new ATOM 0 HA CYS A 79 4.842 -1.125 -13.080 1.00 0.00 H new ATOM 0 HB2 CYS A 79 3.241 -0.115 -11.610 1.00 0.00 H new ATOM 0 HB3 CYS A 79 3.054 0.639 -13.181 1.00 0.00 H new ATOM 0 HG CYS A 79 0.754 -1.019 -13.820 1.00 0.00 H new ATOM 1131 N PRO A 80 4.132 -2.972 -11.452 1.00 0.00 N ATOM 1132 CA PRO A 80 3.954 -4.223 -10.707 1.00 0.00 C ATOM 1133 C PRO A 80 2.565 -4.337 -10.090 1.00 0.00 C ATOM 1134 O PRO A 80 2.314 -5.212 -9.261 1.00 0.00 O ATOM 1135 CB PRO A 80 5.021 -4.138 -9.612 1.00 0.00 C ATOM 1136 CG PRO A 80 5.257 -2.679 -9.426 1.00 0.00 C ATOM 1137 CD PRO A 80 5.065 -2.052 -10.780 1.00 0.00 C ATOM 0 HA PRO A 80 4.052 -5.098 -11.350 1.00 0.00 H new ATOM 0 HB2 PRO A 80 4.678 -4.605 -8.688 1.00 0.00 H new ATOM 0 HB3 PRO A 80 5.935 -4.652 -9.909 1.00 0.00 H new ATOM 0 HG2 PRO A 80 4.560 -2.260 -8.700 1.00 0.00 H new ATOM 0 HG3 PRO A 80 6.262 -2.491 -9.048 1.00 0.00 H new ATOM 0 HD2 PRO A 80 4.652 -1.046 -10.702 1.00 0.00 H new ATOM 0 HD3 PRO A 80 6.007 -1.969 -11.322 1.00 0.00 H new ATOM 1145 N ARG A 81 1.665 -3.449 -10.500 1.00 0.00 N ATOM 1146 CA ARG A 81 0.301 -3.451 -9.986 1.00 0.00 C ATOM 1147 C ARG A 81 -0.690 -3.853 -11.075 1.00 0.00 C ATOM 1148 O ARG A 81 -1.744 -4.423 -10.791 1.00 0.00 O ATOM 1149 CB ARG A 81 -0.062 -2.070 -9.437 1.00 0.00 C ATOM 1150 CG ARG A 81 0.630 -1.735 -8.126 1.00 0.00 C ATOM 1151 CD ARG A 81 0.059 -0.471 -7.502 1.00 0.00 C ATOM 1152 NE ARG A 81 0.273 -0.429 -6.058 1.00 0.00 N ATOM 1153 CZ ARG A 81 -0.522 -1.029 -5.180 1.00 0.00 C ATOM 1154 NH1 ARG A 81 -1.578 -1.715 -5.597 1.00 0.00 N ATOM 1155 NH2 ARG A 81 -0.262 -0.945 -3.881 1.00 0.00 N ATOM 0 H ARG A 81 1.856 -2.719 -11.187 1.00 0.00 H new ATOM 0 HA ARG A 81 0.245 -4.182 -9.179 1.00 0.00 H new ATOM 0 HB2 ARG A 81 0.197 -1.314 -10.178 1.00 0.00 H new ATOM 0 HB3 ARG A 81 -1.141 -2.018 -9.292 1.00 0.00 H new ATOM 0 HG2 ARG A 81 0.518 -2.567 -7.431 1.00 0.00 H new ATOM 0 HG3 ARG A 81 1.698 -1.606 -8.300 1.00 0.00 H new ATOM 0 HD2 ARG A 81 0.522 0.402 -7.963 1.00 0.00 H new ATOM 0 HD3 ARG A 81 -1.009 -0.414 -7.712 1.00 0.00 H new ATOM 0 HE ARG A 81 1.077 0.090 -5.705 1.00 0.00 H new ATOM 0 HH11 ARG A 81 -1.781 -1.783 -6.594 1.00 0.00 H new ATOM 0 HH12 ARG A 81 -2.187 -2.175 -4.920 1.00 0.00 H new ATOM 0 HH21 ARG A 81 0.549 -0.419 -3.556 1.00 0.00 H new ATOM 0 HH22 ARG A 81 -0.874 -1.406 -3.208 1.00 0.00 H new ATOM 1169 N CYS A 82 -0.344 -3.553 -12.323 1.00 0.00 N ATOM 1170 CA CYS A 82 -1.202 -3.882 -13.455 1.00 0.00 C ATOM 1171 C CYS A 82 -0.944 -5.307 -13.936 1.00 0.00 C ATOM 1172 O CYS A 82 -1.870 -6.109 -14.057 1.00 0.00 O ATOM 1173 CB CYS A 82 -0.970 -2.895 -14.601 1.00 0.00 C ATOM 1174 SG CYS A 82 -1.697 -1.248 -14.322 1.00 0.00 S ATOM 0 H CYS A 82 0.525 -3.082 -12.576 1.00 0.00 H new ATOM 0 HA CYS A 82 -2.239 -3.810 -13.127 1.00 0.00 H new ATOM 0 HB2 CYS A 82 0.103 -2.785 -14.760 1.00 0.00 H new ATOM 0 HB3 CYS A 82 -1.387 -3.314 -15.517 1.00 0.00 H new ATOM 0 HG CYS A 82 -0.893 -0.537 -13.588 1.00 0.00 H new ATOM 1179 N SER A 83 0.320 -5.614 -14.210 1.00 0.00 N ATOM 1180 CA SER A 83 0.699 -6.940 -14.682 1.00 0.00 C ATOM 1181 C SER A 83 -0.094 -8.022 -13.956 1.00 0.00 C ATOM 1182 O SER A 83 -0.587 -8.965 -14.574 1.00 0.00 O ATOM 1183 CB SER A 83 2.198 -7.167 -14.479 1.00 0.00 C ATOM 1184 OG SER A 83 2.630 -8.343 -15.142 1.00 0.00 O ATOM 0 H SER A 83 1.099 -4.962 -14.113 1.00 0.00 H new ATOM 0 HA SER A 83 0.471 -6.999 -15.746 1.00 0.00 H new ATOM 0 HB2 SER A 83 2.753 -6.308 -14.856 1.00 0.00 H new ATOM 0 HB3 SER A 83 2.416 -7.245 -13.414 1.00 0.00 H new ATOM 0 HG SER A 83 3.592 -8.465 -14.998 1.00 0.00 H new