USER MOD reduce.3.24.130724 H: found=0, std=0, add=489, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 483 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 17 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 32 HIS : no HD1:sc= -3.57! C(o=-3.6!,f=-4!) USER MOD Single : A 1 GLY N :NH3+ -130:sc= 0.00636 (180deg=0) USER MOD Single : A 8 TYR OH : rot 110:sc= -0.752 USER MOD Single : A 11 GLN : amide:sc= -3.38 K(o=-3.4,f=-5.7!) USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 14 ASN : amide:sc= -0.326 X(o=-0.33,f=-0.00047) USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= -0.277 X(o=-0.28,f=-0.019) USER MOD Single : A 31 LYS NZ :NH3+ -166:sc=-0.00677 (180deg=-0.134) USER MOD Single : A 36 SER OG : rot 180:sc= -0.0191 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot -52:sc= 0.183 USER MOD Single : A 45 SER OG : rot 180:sc= -0.431 USER MOD Single : A 47 ASN : amide:sc= -0.552 K(o=-0.55,f=-1.1) USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 SER OG : rot 180:sc= 0.0294 USER MOD Single : A 61 LYS NZ :NH3+ -166:sc= -0.128 (180deg=-0.571) USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 67 HIS : no HD1:sc= -0.0195 X(o=-0.019,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.177 -0.382 0.025 1.00 65.20 N ATOM 2 CA GLY A 1 2.685 -0.305 -1.332 1.00 3.41 C ATOM 3 C GLY A 1 3.007 1.115 -1.751 1.00 71.31 C ATOM 4 O GLY A 1 3.514 1.903 -0.955 1.00 21.23 O ATOM 0 H1 GLY A 1 2.703 -1.109 0.552 1.00 65.20 H new ATOM 0 H2 GLY A 1 2.296 0.539 0.493 1.00 65.20 H new ATOM 0 H3 GLY A 1 1.168 -0.632 0.004 1.00 65.20 H new ATOM 0 HA2 GLY A 1 3.583 -0.918 -1.416 1.00 3.41 H new ATOM 0 HA3 GLY A 1 1.948 -0.724 -2.017 1.00 3.41 H new ATOM 8 N GLU A 2 2.712 1.441 -3.007 1.00 21.04 N ATOM 9 CA GLU A 2 2.976 2.776 -3.530 1.00 40.32 C ATOM 10 C GLU A 2 1.888 3.755 -3.097 1.00 54.04 C ATOM 11 O GLU A 2 0.734 3.372 -2.909 1.00 10.34 O ATOM 12 CB GLU A 2 3.066 2.740 -5.056 1.00 1.11 C ATOM 13 CG GLU A 2 4.018 3.774 -5.634 1.00 53.43 C ATOM 14 CD GLU A 2 3.944 3.854 -7.147 1.00 3.41 C ATOM 15 OE1 GLU A 2 4.869 4.429 -7.758 1.00 62.15 O ATOM 16 OE2 GLU A 2 2.959 3.343 -7.720 1.00 65.32 O1- ATOM 0 H GLU A 2 2.291 0.800 -3.679 1.00 21.04 H new ATOM 0 HA GLU A 2 3.929 3.116 -3.124 1.00 40.32 H new ATOM 0 HB2 GLU A 2 3.388 1.747 -5.369 1.00 1.11 H new ATOM 0 HB3 GLU A 2 2.072 2.900 -5.474 1.00 1.11 H new ATOM 0 HG2 GLU A 2 3.787 4.752 -5.211 1.00 53.43 H new ATOM 0 HG3 GLU A 2 5.038 3.530 -5.336 1.00 53.43 H new ATOM 23 N GLU A 3 2.267 5.020 -2.939 1.00 31.33 N ATOM 24 CA GLU A 3 1.325 6.053 -2.526 1.00 74.33 C ATOM 25 C GLU A 3 1.888 7.444 -2.802 1.00 15.31 C ATOM 26 O GLU A 3 3.009 7.763 -2.403 1.00 33.44 O ATOM 27 CB GLU A 3 0.995 5.910 -1.039 1.00 41.00 C ATOM 28 CG GLU A 3 2.223 5.895 -0.143 1.00 12.42 C ATOM 29 CD GLU A 3 1.919 5.385 1.254 1.00 3.15 C ATOM 30 OE1 GLU A 3 2.842 5.369 2.093 1.00 24.20 O ATOM 31 OE2 GLU A 3 0.756 5.005 1.505 1.00 64.54 O1- ATOM 0 H GLU A 3 3.219 5.353 -3.091 1.00 31.33 H new ATOM 0 HA GLU A 3 0.411 5.928 -3.107 1.00 74.33 H new ATOM 0 HB2 GLU A 3 0.346 6.733 -0.738 1.00 41.00 H new ATOM 0 HB3 GLU A 3 0.433 4.989 -0.887 1.00 41.00 H new ATOM 0 HG2 GLU A 3 2.991 5.268 -0.596 1.00 12.42 H new ATOM 0 HG3 GLU A 3 2.633 6.903 -0.077 1.00 12.42 H new ATOM 38 N VAL A 4 1.103 8.269 -3.488 1.00 5.35 N ATOM 39 CA VAL A 4 1.523 9.626 -3.817 1.00 45.52 C ATOM 40 C VAL A 4 0.348 10.595 -3.751 1.00 52.14 C ATOM 41 O VAL A 4 -0.812 10.181 -3.758 1.00 72.32 O ATOM 42 CB VAL A 4 2.152 9.694 -5.222 1.00 42.22 C ATOM 43 CG1 VAL A 4 3.524 9.037 -5.224 1.00 73.04 C ATOM 44 CG2 VAL A 4 1.237 9.043 -6.247 1.00 74.25 C ATOM 0 H VAL A 4 0.173 8.021 -3.826 1.00 5.35 H new ATOM 0 HA VAL A 4 2.271 9.914 -3.078 1.00 45.52 H new ATOM 0 HB VAL A 4 2.277 10.742 -5.496 1.00 42.22 H new ATOM 0 HG11 VAL A 4 3.953 9.094 -6.224 1.00 73.04 H new ATOM 0 HG12 VAL A 4 4.176 9.553 -4.519 1.00 73.04 H new ATOM 0 HG13 VAL A 4 3.427 7.992 -4.930 1.00 73.04 H new ATOM 0 HG21 VAL A 4 1.697 9.100 -7.234 1.00 74.25 H new ATOM 0 HG22 VAL A 4 1.078 7.998 -5.981 1.00 74.25 H new ATOM 0 HG23 VAL A 4 0.279 9.564 -6.262 1.00 74.25 H new ATOM 54 N ARG A 5 0.655 11.886 -3.690 1.00 24.13 N ATOM 55 CA ARG A 5 -0.376 12.915 -3.622 1.00 15.21 C ATOM 56 C ARG A 5 0.090 14.198 -4.306 1.00 32.42 C ATOM 57 O ARG A 5 1.288 14.417 -4.486 1.00 12.31 O ATOM 58 CB ARG A 5 -0.743 13.205 -2.166 1.00 13.41 C ATOM 59 CG ARG A 5 0.182 14.206 -1.493 1.00 5.20 C ATOM 60 CD ARG A 5 1.624 13.724 -1.502 1.00 11.11 C ATOM 61 NE ARG A 5 2.341 14.121 -0.292 1.00 23.40 N ATOM 62 CZ ARG A 5 3.665 14.190 -0.213 1.00 63.22 C ATOM 63 NH1 ARG A 5 4.412 13.893 -1.267 1.00 24.44 N1+ ATOM 64 NH2 ARG A 5 4.244 14.561 0.923 1.00 4.23 N ATOM 0 H ARG A 5 1.610 12.245 -3.686 1.00 24.13 H new ATOM 0 HA ARG A 5 -1.258 12.545 -4.144 1.00 15.21 H new ATOM 0 HB2 ARG A 5 -1.765 13.583 -2.126 1.00 13.41 H new ATOM 0 HB3 ARG A 5 -0.726 12.272 -1.603 1.00 13.41 H new ATOM 0 HG2 ARG A 5 0.115 15.166 -2.004 1.00 5.20 H new ATOM 0 HG3 ARG A 5 -0.142 14.369 -0.465 1.00 5.20 H new ATOM 0 HD2 ARG A 5 1.643 12.638 -1.595 1.00 11.11 H new ATOM 0 HD3 ARG A 5 2.136 14.128 -2.376 1.00 11.11 H new ATOM 0 HE ARG A 5 1.795 14.358 0.536 1.00 23.40 H new ATOM 0 HH11 ARG A 5 3.970 13.611 -2.142 1.00 24.44 H new ATOM 0 HH12 ARG A 5 5.429 13.947 -1.203 1.00 24.44 H new ATOM 0 HH21 ARG A 5 3.672 14.793 1.735 1.00 4.23 H new ATOM 0 HH22 ARG A 5 5.261 14.614 0.984 1.00 4.23 H new ATOM 78 N ASP A 6 -0.864 15.041 -4.683 1.00 51.41 N ATOM 79 CA ASP A 6 -0.552 16.302 -5.347 1.00 61.20 C ATOM 80 C ASP A 6 -0.378 17.423 -4.327 1.00 34.20 C ATOM 81 O ASP A 6 -1.318 17.780 -3.617 1.00 22.31 O ATOM 82 CB ASP A 6 -1.654 16.666 -6.342 1.00 32.32 C ATOM 83 CG ASP A 6 -3.042 16.522 -5.748 1.00 23.13 C ATOM 84 OD1 ASP A 6 -3.612 17.547 -5.320 1.00 1.10 O ATOM 85 OD2 ASP A 6 -3.556 15.384 -5.709 1.00 15.25 O1- ATOM 0 H ASP A 6 -1.860 14.875 -4.540 1.00 51.41 H new ATOM 0 HA ASP A 6 0.386 16.178 -5.888 1.00 61.20 H new ATOM 0 HB2 ASP A 6 -1.511 17.693 -6.679 1.00 32.32 H new ATOM 0 HB3 ASP A 6 -1.570 16.028 -7.222 1.00 32.32 H new ATOM 90 N ALA A 7 0.829 17.974 -4.260 1.00 44.54 N ATOM 91 CA ALA A 7 1.126 19.055 -3.328 1.00 31.34 C ATOM 92 C ALA A 7 2.248 19.941 -3.854 1.00 23.34 C ATOM 93 O ALA A 7 2.975 19.560 -4.772 1.00 10.40 O ATOM 94 CB ALA A 7 1.492 18.490 -1.964 1.00 73.55 C ATOM 0 H ALA A 7 1.618 17.689 -4.841 1.00 44.54 H new ATOM 0 HA ALA A 7 0.231 19.669 -3.226 1.00 31.34 H new ATOM 0 HB1 ALA A 7 1.711 19.308 -1.278 1.00 73.55 H new ATOM 0 HB2 ALA A 7 0.658 17.905 -1.576 1.00 73.55 H new ATOM 0 HB3 ALA A 7 2.370 17.851 -2.059 1.00 73.55 H new ATOM 100 N TYR A 8 2.386 21.125 -3.269 1.00 72.00 N ATOM 101 CA TYR A 8 3.419 22.068 -3.682 1.00 3.53 C ATOM 102 C TYR A 8 4.780 21.662 -3.125 1.00 63.13 C ATOM 103 O TYR A 8 5.002 21.692 -1.915 1.00 53.40 O ATOM 104 CB TYR A 8 3.065 23.481 -3.216 1.00 74.04 C ATOM 105 CG TYR A 8 2.268 24.271 -4.229 1.00 22.03 C ATOM 106 CD1 TYR A 8 0.881 24.329 -4.159 1.00 12.54 C ATOM 107 CD2 TYR A 8 2.900 24.960 -5.256 1.00 10.45 C ATOM 108 CE1 TYR A 8 0.149 25.049 -5.083 1.00 43.24 C ATOM 109 CE2 TYR A 8 2.176 25.684 -6.183 1.00 31.13 C ATOM 110 CZ TYR A 8 0.801 25.725 -6.092 1.00 21.21 C ATOM 111 OH TYR A 8 0.075 26.444 -7.014 1.00 41.15 O ATOM 0 H TYR A 8 1.795 21.455 -2.506 1.00 72.00 H new ATOM 0 HA TYR A 8 3.473 22.055 -4.771 1.00 3.53 H new ATOM 0 HB2 TYR A 8 2.496 23.417 -2.289 1.00 74.04 H new ATOM 0 HB3 TYR A 8 3.984 24.021 -2.989 1.00 74.04 H new ATOM 0 HD1 TYR A 8 0.367 23.802 -3.369 1.00 12.54 H new ATOM 0 HD2 TYR A 8 3.977 24.929 -5.331 1.00 10.45 H new ATOM 0 HE1 TYR A 8 -0.928 25.082 -5.015 1.00 43.24 H new ATOM 0 HE2 TYR A 8 2.684 26.215 -6.974 1.00 31.13 H new ATOM 0 HH TYR A 8 0.223 27.402 -6.872 1.00 41.15 H new ATOM 121 N ILE A 9 5.688 21.282 -4.018 1.00 23.20 N ATOM 122 CA ILE A 9 7.027 20.872 -3.618 1.00 33.42 C ATOM 123 C ILE A 9 7.817 22.048 -3.053 1.00 11.44 C ATOM 124 O ILE A 9 7.614 23.195 -3.452 1.00 25.41 O ATOM 125 CB ILE A 9 7.808 20.265 -4.800 1.00 34.14 C ATOM 126 CG1 ILE A 9 9.057 19.539 -4.295 1.00 53.31 C ATOM 127 CG2 ILE A 9 8.185 21.350 -5.797 1.00 65.13 C ATOM 128 CD1 ILE A 9 9.873 18.904 -5.399 1.00 31.21 C ATOM 0 H ILE A 9 5.520 21.250 -5.024 1.00 23.20 H new ATOM 0 HA ILE A 9 6.906 20.113 -2.845 1.00 33.42 H new ATOM 0 HB ILE A 9 7.170 19.540 -5.305 1.00 34.14 H new ATOM 0 HG12 ILE A 9 9.684 20.246 -3.751 1.00 53.31 H new ATOM 0 HG13 ILE A 9 8.757 18.768 -3.586 1.00 53.31 H new ATOM 0 HG21 ILE A 9 8.736 20.907 -6.626 1.00 65.13 H new ATOM 0 HG22 ILE A 9 7.281 21.826 -6.176 1.00 65.13 H new ATOM 0 HG23 ILE A 9 8.809 22.096 -5.304 1.00 65.13 H new ATOM 0 HD11 ILE A 9 10.743 18.407 -4.969 1.00 31.21 H new ATOM 0 HD12 ILE A 9 9.262 18.173 -5.928 1.00 31.21 H new ATOM 0 HD13 ILE A 9 10.203 19.674 -6.096 1.00 31.21 H new ATOM 140 N ALA A 10 8.719 21.756 -2.122 1.00 23.32 N ATOM 141 CA ALA A 10 9.543 22.789 -1.505 1.00 32.12 C ATOM 142 C ALA A 10 10.919 22.246 -1.137 1.00 53.24 C ATOM 143 O ALA A 10 11.040 21.137 -0.617 1.00 73.00 O ATOM 144 CB ALA A 10 8.848 23.351 -0.273 1.00 34.32 C ATOM 0 H ALA A 10 8.898 20.813 -1.778 1.00 23.32 H new ATOM 0 HA ALA A 10 9.680 23.592 -2.230 1.00 32.12 H new ATOM 0 HB1 ALA A 10 9.474 24.121 0.178 1.00 34.32 H new ATOM 0 HB2 ALA A 10 7.890 23.784 -0.561 1.00 34.32 H new ATOM 0 HB3 ALA A 10 8.682 22.550 0.448 1.00 34.32 H new ATOM 150 N GLN A 11 11.954 23.034 -1.411 1.00 45.11 N ATOM 151 CA GLN A 11 13.321 22.631 -1.108 1.00 42.22 C ATOM 152 C GLN A 11 13.445 22.164 0.338 1.00 4.13 C ATOM 153 O GLN A 11 12.635 22.511 1.198 1.00 10.31 O ATOM 154 CB GLN A 11 14.286 23.790 -1.368 1.00 62.51 C ATOM 155 CG GLN A 11 13.778 25.129 -0.860 1.00 14.52 C ATOM 156 CD GLN A 11 14.836 26.213 -0.915 1.00 21.55 C ATOM 157 OE1 GLN A 11 15.456 26.544 0.097 1.00 41.05 O ATOM 158 NE2 GLN A 11 15.049 26.773 -2.100 1.00 51.20 N ATOM 0 H GLN A 11 11.871 23.955 -1.842 1.00 45.11 H new ATOM 0 HA GLN A 11 13.580 21.798 -1.761 1.00 42.22 H new ATOM 0 HB2 GLN A 11 15.242 23.569 -0.893 1.00 62.51 H new ATOM 0 HB3 GLN A 11 14.472 23.864 -2.439 1.00 62.51 H new ATOM 0 HG2 GLN A 11 12.917 25.436 -1.454 1.00 14.52 H new ATOM 0 HG3 GLN A 11 13.432 25.016 0.167 1.00 14.52 H new ATOM 0 HE21 GLN A 11 14.512 26.468 -2.912 1.00 51.20 H new ATOM 0 HE22 GLN A 11 15.749 27.508 -2.198 1.00 51.20 H new ATOM 167 N PRO A 12 14.482 21.360 0.615 1.00 25.12 N ATOM 168 CA PRO A 12 14.736 20.828 1.957 1.00 33.44 C ATOM 169 C PRO A 12 15.190 21.910 2.932 1.00 51.53 C ATOM 170 O PRO A 12 15.278 21.675 4.138 1.00 15.13 O ATOM 171 CB PRO A 12 15.856 19.810 1.730 1.00 64.03 C ATOM 172 CG PRO A 12 16.549 20.278 0.496 1.00 75.42 C ATOM 173 CD PRO A 12 15.486 20.907 -0.362 1.00 64.31 C ATOM 0 HA PRO A 12 13.838 20.401 2.403 1.00 33.44 H new ATOM 0 HB2 PRO A 12 16.539 19.777 2.579 1.00 64.03 H new ATOM 0 HB3 PRO A 12 15.457 18.804 1.602 1.00 64.03 H new ATOM 0 HG2 PRO A 12 17.332 20.997 0.737 1.00 75.42 H new ATOM 0 HG3 PRO A 12 17.028 19.447 -0.022 1.00 75.42 H new ATOM 0 HD2 PRO A 12 15.881 21.738 -0.947 1.00 64.31 H new ATOM 0 HD3 PRO A 12 15.065 20.192 -1.069 1.00 64.31 H new ATOM 181 N HIS A 13 15.475 23.095 2.403 1.00 20.30 N ATOM 182 CA HIS A 13 15.918 24.213 3.228 1.00 41.11 C ATOM 183 C HIS A 13 14.741 25.104 3.614 1.00 63.24 C ATOM 184 O HIS A 13 14.885 26.318 3.743 1.00 43.00 O ATOM 185 CB HIS A 13 16.973 25.036 2.485 1.00 74.54 C ATOM 186 CG HIS A 13 18.337 24.419 2.506 1.00 62.11 C ATOM 187 ND1 HIS A 13 18.960 23.931 1.377 1.00 54.22 N ATOM 188 CD2 HIS A 13 19.200 24.215 3.528 1.00 11.51 C ATOM 189 CE1 HIS A 13 20.146 23.451 1.704 1.00 12.20 C ATOM 190 NE2 HIS A 13 20.317 23.612 3.004 1.00 72.22 N ATOM 0 H HIS A 13 15.407 23.306 1.407 1.00 20.30 H new ATOM 0 HA HIS A 13 16.358 23.808 4.139 1.00 41.11 H new ATOM 0 HB2 HIS A 13 16.658 25.166 1.450 1.00 74.54 H new ATOM 0 HB3 HIS A 13 17.026 26.030 2.929 1.00 74.54 H new ATOM 0 HD2 HIS A 13 19.040 24.478 4.563 1.00 11.51 H new ATOM 0 HE1 HIS A 13 20.856 23.003 1.024 1.00 12.20 H new ATOM 0 HE2 HIS A 13 21.144 23.334 3.532 1.00 72.22 H new ATOM 198 N ASN A 14 13.576 24.490 3.797 1.00 44.24 N ATOM 199 CA ASN A 14 12.374 25.227 4.167 1.00 10.33 C ATOM 200 C ASN A 14 12.162 26.423 3.243 1.00 72.31 C ATOM 201 O ASN A 14 12.384 27.570 3.633 1.00 70.12 O ATOM 202 CB ASN A 14 12.469 25.701 5.619 1.00 64.32 C ATOM 203 CG ASN A 14 11.132 26.170 6.163 1.00 42.10 C ATOM 204 OD1 ASN A 14 11.025 27.261 6.721 1.00 31.52 O ATOM 205 ND2 ASN A 14 10.105 25.342 6.000 1.00 73.01 N ATOM 0 H ASN A 14 13.440 23.484 3.695 1.00 44.24 H new ATOM 0 HA ASN A 14 11.521 24.556 4.065 1.00 10.33 H new ATOM 0 HB2 ASN A 14 12.846 24.888 6.240 1.00 64.32 H new ATOM 0 HB3 ASN A 14 13.191 26.515 5.686 1.00 64.32 H new ATOM 0 HD21 ASN A 14 9.181 25.602 6.344 1.00 73.01 H new ATOM 0 HD22 ASN A 14 10.241 24.447 5.531 1.00 73.01 H new ATOM 212 N CYS A 15 11.732 26.146 2.017 1.00 23.22 N ATOM 213 CA CYS A 15 11.489 27.197 1.035 1.00 52.52 C ATOM 214 C CYS A 15 10.849 26.626 -0.226 1.00 64.23 C ATOM 215 O CYS A 15 10.878 25.417 -0.458 1.00 41.43 O ATOM 216 CB CYS A 15 12.798 27.905 0.682 1.00 4.23 C ATOM 217 SG CYS A 15 12.812 29.683 1.075 1.00 14.13 S ATOM 0 H CYS A 15 11.544 25.202 1.679 1.00 23.22 H new ATOM 0 HA CYS A 15 10.800 27.919 1.474 1.00 52.52 H new ATOM 0 HB2 CYS A 15 13.616 27.420 1.215 1.00 4.23 H new ATOM 0 HB3 CYS A 15 12.991 27.778 -0.383 1.00 4.23 H new ATOM 222 N VAL A 16 10.272 27.504 -1.040 1.00 5.22 N ATOM 223 CA VAL A 16 9.626 27.089 -2.280 1.00 34.21 C ATOM 224 C VAL A 16 10.616 27.079 -3.439 1.00 23.20 C ATOM 225 O VAL A 16 11.290 28.075 -3.701 1.00 3.23 O ATOM 226 CB VAL A 16 8.446 28.013 -2.635 1.00 4.24 C ATOM 227 CG1 VAL A 16 7.315 27.844 -1.631 1.00 44.15 C ATOM 228 CG2 VAL A 16 8.904 29.462 -2.696 1.00 65.42 C ATOM 0 H VAL A 16 10.239 28.508 -0.863 1.00 5.22 H new ATOM 0 HA VAL A 16 9.250 26.079 -2.118 1.00 34.21 H new ATOM 0 HB VAL A 16 8.071 27.733 -3.619 1.00 4.24 H new ATOM 0 HG11 VAL A 16 6.490 28.505 -1.898 1.00 44.15 H new ATOM 0 HG12 VAL A 16 6.970 26.810 -1.642 1.00 44.15 H new ATOM 0 HG13 VAL A 16 7.674 28.096 -0.633 1.00 44.15 H new ATOM 0 HG21 VAL A 16 8.058 30.101 -2.948 1.00 65.42 H new ATOM 0 HG22 VAL A 16 9.306 29.758 -1.727 1.00 65.42 H new ATOM 0 HG23 VAL A 16 9.677 29.567 -3.457 1.00 65.42 H new ATOM 238 N TYR A 17 10.699 25.947 -4.130 1.00 10.42 N ATOM 239 CA TYR A 17 11.608 25.807 -5.260 1.00 71.41 C ATOM 240 C TYR A 17 11.389 26.923 -6.277 1.00 4.35 C ATOM 241 O TYR A 17 10.307 27.054 -6.849 1.00 21.23 O ATOM 242 CB TYR A 17 11.415 24.446 -5.931 1.00 51.22 C ATOM 243 CG TYR A 17 12.294 23.357 -5.356 1.00 65.15 C ATOM 244 CD1 TYR A 17 13.670 23.375 -5.548 1.00 72.50 C ATOM 245 CD2 TYR A 17 11.749 22.312 -4.621 1.00 33.23 C ATOM 246 CE1 TYR A 17 14.477 22.383 -5.026 1.00 22.34 C ATOM 247 CE2 TYR A 17 12.548 21.316 -4.094 1.00 33.02 C ATOM 248 CZ TYR A 17 13.911 21.356 -4.300 1.00 74.11 C ATOM 249 OH TYR A 17 14.712 20.367 -3.777 1.00 13.03 O ATOM 0 H TYR A 17 10.147 25.113 -3.927 1.00 10.42 H new ATOM 0 HA TYR A 17 12.628 25.878 -4.884 1.00 71.41 H new ATOM 0 HB2 TYR A 17 10.371 24.148 -5.835 1.00 51.22 H new ATOM 0 HB3 TYR A 17 11.622 24.543 -6.997 1.00 51.22 H new ATOM 0 HD1 TYR A 17 14.116 24.178 -6.115 1.00 72.50 H new ATOM 0 HD2 TYR A 17 10.682 22.278 -4.459 1.00 33.23 H new ATOM 0 HE1 TYR A 17 15.545 22.411 -5.185 1.00 22.34 H new ATOM 0 HE2 TYR A 17 12.108 20.511 -3.524 1.00 33.02 H new ATOM 0 HH TYR A 17 14.158 19.720 -3.292 1.00 13.03 H new ATOM 259 N HIS A 18 12.426 27.725 -6.498 1.00 2.15 N ATOM 260 CA HIS A 18 12.349 28.829 -7.447 1.00 25.13 C ATOM 261 C HIS A 18 12.581 28.337 -8.873 1.00 34.34 C ATOM 262 O HIS A 18 13.698 27.972 -9.242 1.00 5.11 O ATOM 263 CB HIS A 18 13.376 29.906 -7.094 1.00 63.44 C ATOM 264 CG HIS A 18 13.024 31.264 -7.617 1.00 32.20 C ATOM 265 ND1 HIS A 18 13.614 31.815 -8.736 1.00 31.11 N ATOM 266 CD2 HIS A 18 12.136 32.183 -7.172 1.00 35.42 C ATOM 267 CE1 HIS A 18 13.106 33.015 -8.953 1.00 22.43 C ATOM 268 NE2 HIS A 18 12.206 33.262 -8.018 1.00 54.14 N ATOM 0 H HIS A 18 13.329 27.631 -6.033 1.00 2.15 H new ATOM 0 HA HIS A 18 11.349 29.258 -7.387 1.00 25.13 H new ATOM 0 HB2 HIS A 18 13.477 29.958 -6.010 1.00 63.44 H new ATOM 0 HB3 HIS A 18 14.348 29.614 -7.491 1.00 63.44 H new ATOM 0 HD2 HIS A 18 11.492 32.086 -6.311 1.00 35.42 H new ATOM 0 HE1 HIS A 18 13.380 33.681 -9.758 1.00 22.43 H new ATOM 0 HE2 HIS A 18 11.653 34.115 -7.938 1.00 54.14 H new ATOM 276 N CYS A 19 11.518 28.330 -9.671 1.00 2.52 N ATOM 277 CA CYS A 19 11.604 27.883 -11.056 1.00 24.10 C ATOM 278 C CYS A 19 11.528 29.066 -12.016 1.00 23.20 C ATOM 279 O CYS A 19 10.726 29.981 -11.827 1.00 71.55 O ATOM 280 CB CYS A 19 10.483 26.889 -11.363 1.00 20.25 C ATOM 281 SG CYS A 19 8.810 27.609 -11.288 1.00 31.33 S ATOM 0 H CYS A 19 10.587 28.629 -9.382 1.00 2.52 H new ATOM 0 HA CYS A 19 12.566 27.389 -11.193 1.00 24.10 H new ATOM 0 HB2 CYS A 19 10.643 26.472 -12.357 1.00 20.25 H new ATOM 0 HB3 CYS A 19 10.543 26.061 -10.657 1.00 20.25 H new ATOM 286 N PHE A 20 12.367 29.040 -13.046 1.00 1.22 N ATOM 287 CA PHE A 20 12.396 30.111 -14.036 1.00 62.03 C ATOM 288 C PHE A 20 11.255 29.956 -15.038 1.00 32.04 C ATOM 289 O PHE A 20 10.668 30.942 -15.482 1.00 51.42 O ATOM 290 CB PHE A 20 13.738 30.119 -14.771 1.00 3.44 C ATOM 291 CG PHE A 20 14.798 30.924 -14.075 1.00 32.03 C ATOM 292 CD1 PHE A 20 15.581 31.822 -14.782 1.00 33.41 C ATOM 293 CD2 PHE A 20 15.011 30.783 -12.713 1.00 62.53 C ATOM 294 CE1 PHE A 20 16.558 32.563 -14.143 1.00 64.35 C ATOM 295 CE2 PHE A 20 15.986 31.521 -12.068 1.00 62.42 C ATOM 296 CZ PHE A 20 16.760 32.414 -12.786 1.00 23.52 C ATOM 0 H PHE A 20 13.036 28.289 -13.217 1.00 1.22 H new ATOM 0 HA PHE A 20 12.271 31.059 -13.513 1.00 62.03 H new ATOM 0 HB2 PHE A 20 14.088 29.093 -14.883 1.00 3.44 H new ATOM 0 HB3 PHE A 20 13.591 30.517 -15.775 1.00 3.44 H new ATOM 0 HD1 PHE A 20 15.427 31.945 -15.844 1.00 33.41 H new ATOM 0 HD2 PHE A 20 14.408 30.088 -12.148 1.00 62.53 H new ATOM 0 HE1 PHE A 20 17.163 33.258 -14.706 1.00 64.35 H new ATOM 0 HE2 PHE A 20 16.143 31.400 -11.006 1.00 62.42 H new ATOM 0 HZ PHE A 20 17.521 32.994 -12.286 1.00 23.52 H new ATOM 306 N ARG A 21 10.949 28.712 -15.388 1.00 72.23 N ATOM 307 CA ARG A 21 9.881 28.427 -16.338 1.00 64.43 C ATOM 308 C ARG A 21 9.288 27.043 -16.091 1.00 41.34 C ATOM 309 O ARG A 21 9.900 26.203 -15.430 1.00 12.13 O ATOM 310 CB ARG A 21 10.406 28.520 -17.772 1.00 13.25 C ATOM 311 CG ARG A 21 11.661 27.696 -18.016 1.00 71.02 C ATOM 312 CD ARG A 21 12.118 27.793 -19.463 1.00 12.14 C ATOM 313 NE ARG A 21 12.457 29.161 -19.840 1.00 75.33 N ATOM 314 CZ ARG A 21 13.534 29.800 -19.398 1.00 53.01 C ATOM 315 NH1 ARG A 21 14.374 29.196 -18.568 1.00 53.34 N1+ ATOM 316 NH2 ARG A 21 13.775 31.046 -19.787 1.00 72.12 N ATOM 0 H ARG A 21 11.425 27.885 -15.028 1.00 72.23 H new ATOM 0 HA ARG A 21 9.096 29.170 -16.197 1.00 64.43 H new ATOM 0 HB2 ARG A 21 9.626 28.190 -18.458 1.00 13.25 H new ATOM 0 HB3 ARG A 21 10.616 29.564 -18.006 1.00 13.25 H new ATOM 0 HG2 ARG A 21 12.458 28.041 -17.358 1.00 71.02 H new ATOM 0 HG3 ARG A 21 11.468 26.653 -17.763 1.00 71.02 H new ATOM 0 HD2 ARG A 21 12.986 27.150 -19.613 1.00 12.14 H new ATOM 0 HD3 ARG A 21 11.330 27.422 -20.118 1.00 12.14 H new ATOM 0 HE ARG A 21 11.832 29.654 -20.478 1.00 75.33 H new ATOM 0 HH11 ARG A 21 14.194 28.238 -18.268 1.00 53.34 H new ATOM 0 HH12 ARG A 21 15.200 29.689 -18.230 1.00 53.34 H new ATOM 0 HH21 ARG A 21 13.133 31.514 -20.426 1.00 72.12 H new ATOM 0 HH22 ARG A 21 14.603 31.535 -19.447 1.00 72.12 H new ATOM 330 N ASP A 22 8.095 26.812 -16.627 1.00 32.34 N ATOM 331 CA ASP A 22 7.419 25.529 -16.465 1.00 53.30 C ATOM 332 C ASP A 22 8.333 24.378 -16.875 1.00 14.34 C ATOM 333 O ASP A 22 8.307 23.307 -16.270 1.00 45.40 O ATOM 334 CB ASP A 22 6.135 25.498 -17.294 1.00 24.22 C ATOM 335 CG ASP A 22 5.055 26.395 -16.724 1.00 74.52 C ATOM 336 OD1 ASP A 22 5.111 27.619 -16.967 1.00 72.24 O ATOM 337 OD2 ASP A 22 4.153 25.876 -16.033 1.00 53.43 O1- ATOM 0 H ASP A 22 7.576 27.496 -17.177 1.00 32.34 H new ATOM 0 HA ASP A 22 7.165 25.409 -15.412 1.00 53.30 H new ATOM 0 HB2 ASP A 22 6.358 25.807 -18.315 1.00 24.22 H new ATOM 0 HB3 ASP A 22 5.764 24.474 -17.345 1.00 24.22 H new ATOM 342 N SER A 23 9.138 24.607 -17.908 1.00 23.20 N ATOM 343 CA SER A 23 10.055 23.588 -18.402 1.00 72.40 C ATOM 344 C SER A 23 11.004 23.129 -17.298 1.00 44.53 C ATOM 345 O SER A 23 11.362 21.953 -17.222 1.00 32.24 O ATOM 346 CB SER A 23 10.859 24.127 -19.588 1.00 11.41 C ATOM 347 OG SER A 23 10.079 24.134 -20.771 1.00 23.33 O ATOM 0 H SER A 23 9.173 25.489 -18.418 1.00 23.20 H new ATOM 0 HA SER A 23 9.465 22.732 -18.730 1.00 72.40 H new ATOM 0 HB2 SER A 23 11.203 25.138 -19.369 1.00 11.41 H new ATOM 0 HB3 SER A 23 11.748 23.514 -19.738 1.00 11.41 H new ATOM 0 HG SER A 23 10.614 24.484 -21.514 1.00 23.33 H new ATOM 353 N TYR A 24 11.405 24.065 -16.445 1.00 12.22 N ATOM 354 CA TYR A 24 12.312 23.758 -15.346 1.00 20.13 C ATOM 355 C TYR A 24 11.633 22.866 -14.311 1.00 30.23 C ATOM 356 O TYR A 24 12.106 21.768 -14.015 1.00 61.42 O ATOM 357 CB TYR A 24 12.798 25.049 -14.683 1.00 13.24 C ATOM 358 CG TYR A 24 13.958 24.842 -13.736 1.00 23.53 C ATOM 359 CD1 TYR A 24 13.760 24.796 -12.361 1.00 4.30 C ATOM 360 CD2 TYR A 24 15.255 24.693 -14.215 1.00 64.34 C ATOM 361 CE1 TYR A 24 14.816 24.609 -11.492 1.00 2.04 C ATOM 362 CE2 TYR A 24 16.317 24.505 -13.353 1.00 2.14 C ATOM 363 CZ TYR A 24 16.093 24.463 -11.993 1.00 35.33 C ATOM 364 OH TYR A 24 17.149 24.276 -11.130 1.00 25.32 O ATOM 0 H TYR A 24 11.116 25.042 -16.494 1.00 12.22 H new ATOM 0 HA TYR A 24 13.168 23.222 -15.754 1.00 20.13 H new ATOM 0 HB2 TYR A 24 13.094 25.757 -15.458 1.00 13.24 H new ATOM 0 HB3 TYR A 24 11.970 25.501 -14.137 1.00 13.24 H new ATOM 0 HD1 TYR A 24 12.761 24.909 -11.965 1.00 4.30 H new ATOM 0 HD2 TYR A 24 15.435 24.725 -15.279 1.00 64.34 H new ATOM 0 HE1 TYR A 24 14.644 24.577 -10.426 1.00 2.04 H new ATOM 0 HE2 TYR A 24 17.318 24.391 -13.742 1.00 2.14 H new ATOM 0 HH TYR A 24 17.979 24.190 -11.643 1.00 25.32 H new ATOM 374 N CYS A 25 10.522 23.346 -13.764 1.00 2.20 N ATOM 375 CA CYS A 25 9.776 22.594 -12.763 1.00 1.24 C ATOM 376 C CYS A 25 9.323 21.247 -13.319 1.00 44.44 C ATOM 377 O CYS A 25 9.280 20.250 -12.599 1.00 64.14 O ATOM 378 CB CYS A 25 8.561 23.397 -12.292 1.00 55.10 C ATOM 379 SG CYS A 25 7.446 22.479 -11.183 1.00 3.34 S ATOM 0 H CYS A 25 10.118 24.253 -13.997 1.00 2.20 H new ATOM 0 HA CYS A 25 10.436 22.414 -11.915 1.00 1.24 H new ATOM 0 HB2 CYS A 25 8.909 24.294 -11.779 1.00 55.10 H new ATOM 0 HB3 CYS A 25 7.997 23.727 -13.164 1.00 55.10 H new ATOM 384 N ASN A 26 8.987 21.227 -14.605 1.00 22.11 N ATOM 385 CA ASN A 26 8.538 20.003 -15.258 1.00 51.12 C ATOM 386 C ASN A 26 9.564 18.887 -15.089 1.00 34.54 C ATOM 387 O ASN A 26 9.255 17.820 -14.559 1.00 70.34 O ATOM 388 CB ASN A 26 8.286 20.257 -16.746 1.00 71.33 C ATOM 389 CG ASN A 26 8.212 18.971 -17.547 1.00 10.33 C ATOM 390 OD1 ASN A 26 8.818 18.856 -18.613 1.00 1.52 O ATOM 391 ND2 ASN A 26 7.465 18.000 -17.038 1.00 31.15 N ATOM 0 H ASN A 26 9.017 22.044 -15.215 1.00 22.11 H new ATOM 0 HA ASN A 26 7.607 19.690 -14.786 1.00 51.12 H new ATOM 0 HB2 ASN A 26 7.354 20.810 -16.865 1.00 71.33 H new ATOM 0 HB3 ASN A 26 9.083 20.885 -17.145 1.00 71.33 H new ATOM 0 HD21 ASN A 26 7.375 17.113 -17.533 1.00 31.15 H new ATOM 0 HD22 ASN A 26 6.981 18.140 -16.151 1.00 31.15 H new ATOM 398 N ASP A 27 10.787 19.142 -15.541 1.00 73.45 N ATOM 399 CA ASP A 27 11.861 18.160 -15.437 1.00 23.42 C ATOM 400 C ASP A 27 12.334 18.022 -13.993 1.00 71.33 C ATOM 401 O ASP A 27 12.671 16.927 -13.541 1.00 41.22 O ATOM 402 CB ASP A 27 13.033 18.559 -16.336 1.00 52.13 C ATOM 403 CG ASP A 27 13.302 17.536 -17.423 1.00 4.11 C ATOM 404 OD1 ASP A 27 12.327 17.042 -18.026 1.00 74.13 O ATOM 405 OD2 ASP A 27 14.487 17.231 -17.670 1.00 31.31 O1- ATOM 0 H ASP A 27 11.060 20.020 -15.983 1.00 73.45 H new ATOM 0 HA ASP A 27 11.473 17.196 -15.766 1.00 23.42 H new ATOM 0 HB2 ASP A 27 12.823 19.525 -16.794 1.00 52.13 H new ATOM 0 HB3 ASP A 27 13.929 18.682 -15.727 1.00 52.13 H new ATOM 410 N LEU A 28 12.357 19.139 -13.275 1.00 23.52 N ATOM 411 CA LEU A 28 12.791 19.144 -11.882 1.00 55.10 C ATOM 412 C LEU A 28 11.989 18.141 -11.059 1.00 23.14 C ATOM 413 O LEU A 28 12.518 17.507 -10.145 1.00 42.44 O ATOM 414 CB LEU A 28 12.643 20.545 -11.286 1.00 32.10 C ATOM 415 CG LEU A 28 12.546 20.619 -9.762 1.00 52.54 C ATOM 416 CD1 LEU A 28 13.743 19.937 -9.118 1.00 54.24 C ATOM 417 CD2 LEU A 28 12.444 22.067 -9.303 1.00 72.21 C ATOM 0 H LEU A 28 12.080 20.053 -13.634 1.00 23.52 H new ATOM 0 HA LEU A 28 13.841 18.853 -11.853 1.00 55.10 H new ATOM 0 HB2 LEU A 28 13.495 21.146 -11.605 1.00 32.10 H new ATOM 0 HB3 LEU A 28 11.751 21.006 -11.710 1.00 32.10 H new ATOM 0 HG LEU A 28 11.643 20.095 -9.449 1.00 52.54 H new ATOM 0 HD11 LEU A 28 13.657 19.999 -8.033 1.00 54.24 H new ATOM 0 HD12 LEU A 28 13.771 18.890 -9.420 1.00 54.24 H new ATOM 0 HD13 LEU A 28 14.660 20.432 -9.438 1.00 54.24 H new ATOM 0 HD21 LEU A 28 12.376 22.100 -8.216 1.00 72.21 H new ATOM 0 HD22 LEU A 28 13.329 22.615 -9.628 1.00 72.21 H new ATOM 0 HD23 LEU A 28 11.555 22.524 -9.736 1.00 72.21 H new ATOM 429 N CYS A 29 10.710 18.000 -11.389 1.00 51.22 N ATOM 430 CA CYS A 29 9.834 17.074 -10.683 1.00 63.43 C ATOM 431 C CYS A 29 10.181 15.628 -11.028 1.00 20.21 C ATOM 432 O CYS A 29 10.092 14.739 -10.181 1.00 33.23 O ATOM 433 CB CYS A 29 8.371 17.355 -11.031 1.00 20.01 C ATOM 434 SG CYS A 29 7.636 18.736 -10.096 1.00 33.41 S ATOM 0 H CYS A 29 10.257 18.517 -12.143 1.00 51.22 H new ATOM 0 HA CYS A 29 9.980 17.220 -9.613 1.00 63.43 H new ATOM 0 HB2 CYS A 29 8.297 17.572 -12.097 1.00 20.01 H new ATOM 0 HB3 CYS A 29 7.786 16.454 -10.848 1.00 20.01 H new ATOM 439 N ILE A 30 10.578 15.402 -12.275 1.00 12.34 N ATOM 440 CA ILE A 30 10.939 14.066 -12.731 1.00 45.22 C ATOM 441 C ILE A 30 12.030 13.462 -11.853 1.00 64.52 C ATOM 442 O ILE A 30 11.878 12.360 -11.324 1.00 13.44 O ATOM 443 CB ILE A 30 11.423 14.082 -14.193 1.00 64.42 C ATOM 444 CG1 ILE A 30 10.377 14.741 -15.093 1.00 10.24 C ATOM 445 CG2 ILE A 30 11.721 12.667 -14.668 1.00 54.53 C ATOM 446 CD1 ILE A 30 9.021 14.073 -15.033 1.00 15.13 C ATOM 0 H ILE A 30 10.658 16.127 -12.988 1.00 12.34 H new ATOM 0 HA ILE A 30 10.039 13.455 -12.661 1.00 45.22 H new ATOM 0 HB ILE A 30 12.342 14.665 -14.249 1.00 64.42 H new ATOM 0 HG12 ILE A 30 10.271 15.787 -14.807 1.00 10.24 H new ATOM 0 HG13 ILE A 30 10.735 14.727 -16.123 1.00 10.24 H new ATOM 0 HG21 ILE A 30 12.062 12.695 -15.703 1.00 54.53 H new ATOM 0 HG22 ILE A 30 12.498 12.229 -14.042 1.00 54.53 H new ATOM 0 HG23 ILE A 30 10.817 12.062 -14.600 1.00 54.53 H new ATOM 0 HD11 ILE A 30 8.330 14.593 -15.696 1.00 15.13 H new ATOM 0 HD12 ILE A 30 9.113 13.034 -15.348 1.00 15.13 H new ATOM 0 HD13 ILE A 30 8.642 14.110 -14.012 1.00 15.13 H new ATOM 458 N LYS A 31 13.129 14.191 -11.699 1.00 23.12 N ATOM 459 CA LYS A 31 14.246 13.731 -10.882 1.00 75.12 C ATOM 460 C LYS A 31 13.769 13.313 -9.494 1.00 3.30 C ATOM 461 O LYS A 31 14.202 12.293 -8.959 1.00 63.15 O ATOM 462 CB LYS A 31 15.304 14.829 -10.760 1.00 61.44 C ATOM 463 CG LYS A 31 16.603 14.356 -10.133 1.00 15.25 C ATOM 464 CD LYS A 31 17.811 14.943 -10.844 1.00 20.24 C ATOM 465 CE LYS A 31 19.081 14.763 -10.026 1.00 64.52 C ATOM 466 NZ LYS A 31 19.108 15.662 -8.839 1.00 24.12 N1+ ATOM 0 H LYS A 31 13.271 15.105 -12.130 1.00 23.12 H new ATOM 0 HA LYS A 31 14.688 12.864 -11.372 1.00 75.12 H new ATOM 0 HB2 LYS A 31 15.514 15.231 -11.751 1.00 61.44 H new ATOM 0 HB3 LYS A 31 14.899 15.647 -10.164 1.00 61.44 H new ATOM 0 HG2 LYS A 31 16.625 14.640 -9.081 1.00 15.25 H new ATOM 0 HG3 LYS A 31 16.651 13.268 -10.170 1.00 15.25 H new ATOM 0 HD2 LYS A 31 17.931 14.463 -11.815 1.00 20.24 H new ATOM 0 HD3 LYS A 31 17.645 16.004 -11.031 1.00 20.24 H new ATOM 0 HE2 LYS A 31 19.158 13.726 -9.698 1.00 64.52 H new ATOM 0 HE3 LYS A 31 19.949 14.964 -10.654 1.00 64.52 H new ATOM 0 HZ1 LYS A 31 20.070 15.688 -8.445 1.00 24.12 H new ATOM 0 HZ2 LYS A 31 18.825 16.621 -9.124 1.00 24.12 H new ATOM 0 HZ3 LYS A 31 18.448 15.306 -8.119 1.00 24.12 H new ATOM 480 N HIS A 32 12.874 14.108 -8.918 1.00 44.41 N ATOM 481 CA HIS A 32 12.335 13.820 -7.593 1.00 31.42 C ATOM 482 C HIS A 32 11.523 12.529 -7.606 1.00 3.24 C ATOM 483 O HIS A 32 11.442 11.824 -6.601 1.00 61.32 O ATOM 484 CB HIS A 32 11.466 14.980 -7.109 1.00 45.40 C ATOM 485 CG HIS A 32 12.253 16.144 -6.590 1.00 73.41 C ATOM 486 ND1 HIS A 32 12.088 16.658 -5.322 1.00 51.01 N ATOM 487 CD2 HIS A 32 13.217 16.892 -7.175 1.00 34.41 C ATOM 488 CE1 HIS A 32 12.915 17.674 -5.150 1.00 32.10 C ATOM 489 NE2 HIS A 32 13.612 17.836 -6.261 1.00 13.13 N ATOM 0 H HIS A 32 12.506 14.957 -9.347 1.00 44.41 H new ATOM 0 HA HIS A 32 13.172 13.694 -6.907 1.00 31.42 H new ATOM 0 HB2 HIS A 32 10.834 15.317 -7.931 1.00 45.40 H new ATOM 0 HB3 HIS A 32 10.802 14.622 -6.322 1.00 45.40 H new ATOM 0 HD2 HIS A 32 13.604 16.769 -8.176 1.00 34.41 H new ATOM 0 HE1 HIS A 32 13.006 18.270 -4.254 1.00 32.10 H new ATOM 0 HE2 HIS A 32 14.327 18.547 -6.414 1.00 13.13 H new ATOM 497 N GLY A 33 10.919 12.227 -8.751 1.00 33.31 N ATOM 498 CA GLY A 33 10.118 11.022 -8.873 1.00 61.22 C ATOM 499 C GLY A 33 8.653 11.322 -9.116 1.00 53.41 C ATOM 500 O GLY A 33 7.778 10.582 -8.668 1.00 65.43 O ATOM 0 H GLY A 33 10.970 12.795 -9.597 1.00 33.31 H new ATOM 0 HA2 GLY A 33 10.502 10.415 -9.693 1.00 61.22 H new ATOM 0 HA3 GLY A 33 10.218 10.429 -7.964 1.00 61.22 H new ATOM 504 N ALA A 34 8.384 12.411 -9.829 1.00 30.25 N ATOM 505 CA ALA A 34 7.013 12.807 -10.131 1.00 10.41 C ATOM 506 C ALA A 34 6.701 12.616 -11.611 1.00 5.44 C ATOM 507 O ALA A 34 7.597 12.362 -12.417 1.00 62.42 O ATOM 508 CB ALA A 34 6.780 14.254 -9.724 1.00 71.43 C ATOM 0 H ALA A 34 9.097 13.035 -10.208 1.00 30.25 H new ATOM 0 HA ALA A 34 6.341 12.167 -9.559 1.00 10.41 H new ATOM 0 HB1 ALA A 34 5.753 14.536 -9.955 1.00 71.43 H new ATOM 0 HB2 ALA A 34 6.954 14.363 -8.654 1.00 71.43 H new ATOM 0 HB3 ALA A 34 7.466 14.901 -10.271 1.00 71.43 H new ATOM 514 N GLU A 35 5.425 12.738 -11.964 1.00 44.45 N ATOM 515 CA GLU A 35 4.996 12.576 -13.347 1.00 40.10 C ATOM 516 C GLU A 35 5.345 13.811 -14.173 1.00 65.31 C ATOM 517 O GLU A 35 5.803 13.701 -15.310 1.00 72.03 O ATOM 518 CB GLU A 35 3.489 12.317 -13.410 1.00 4.44 C ATOM 519 CG GLU A 35 3.115 11.093 -14.231 1.00 71.32 C ATOM 520 CD GLU A 35 3.251 11.328 -15.722 1.00 53.52 C ATOM 521 OE1 GLU A 35 3.046 12.478 -16.163 1.00 70.20 O ATOM 522 OE2 GLU A 35 3.562 10.360 -16.449 1.00 34.44 O1- ATOM 0 H GLU A 35 4.671 12.949 -11.310 1.00 44.45 H new ATOM 0 HA GLU A 35 5.523 11.719 -13.766 1.00 40.10 H new ATOM 0 HB2 GLU A 35 3.107 12.195 -12.396 1.00 4.44 H new ATOM 0 HB3 GLU A 35 2.996 13.192 -13.833 1.00 4.44 H new ATOM 0 HG2 GLU A 35 3.750 10.256 -13.939 1.00 71.32 H new ATOM 0 HG3 GLU A 35 2.088 10.808 -14.004 1.00 71.32 H new ATOM 529 N SER A 36 5.124 14.986 -13.593 1.00 34.42 N ATOM 530 CA SER A 36 5.411 16.242 -14.275 1.00 13.32 C ATOM 531 C SER A 36 5.438 17.404 -13.287 1.00 32.22 C ATOM 532 O SER A 36 5.267 17.214 -12.083 1.00 5.00 O ATOM 533 CB SER A 36 4.367 16.507 -15.361 1.00 42.31 C ATOM 534 OG SER A 36 3.058 16.250 -14.884 1.00 73.25 O ATOM 0 H SER A 36 4.747 15.094 -12.652 1.00 34.42 H new ATOM 0 HA SER A 36 6.394 16.158 -14.738 1.00 13.32 H new ATOM 0 HB2 SER A 36 4.439 17.542 -15.694 1.00 42.31 H new ATOM 0 HB3 SER A 36 4.572 15.878 -16.228 1.00 42.31 H new ATOM 0 HG SER A 36 2.409 16.429 -15.596 1.00 73.25 H new ATOM 540 N GLY A 37 5.655 18.609 -13.804 1.00 23.42 N ATOM 541 CA GLY A 37 5.701 19.785 -12.955 1.00 64.32 C ATOM 542 C GLY A 37 5.452 21.066 -13.724 1.00 62.21 C ATOM 543 O GLY A 37 5.883 21.203 -14.869 1.00 53.32 O ATOM 0 H GLY A 37 5.800 18.792 -14.797 1.00 23.42 H new ATOM 0 HA2 GLY A 37 4.956 19.688 -12.165 1.00 64.32 H new ATOM 0 HA3 GLY A 37 6.675 19.840 -12.469 1.00 64.32 H new ATOM 547 N GLU A 38 4.753 22.006 -13.096 1.00 4.13 N ATOM 548 CA GLU A 38 4.446 23.282 -13.732 1.00 53.53 C ATOM 549 C GLU A 38 4.610 24.435 -12.746 1.00 45.35 C ATOM 550 O GLU A 38 4.524 24.246 -11.531 1.00 50.04 O ATOM 551 CB GLU A 38 3.020 23.271 -14.286 1.00 5.33 C ATOM 552 CG GLU A 38 1.964 22.947 -13.242 1.00 62.52 C ATOM 553 CD GLU A 38 0.706 22.354 -13.849 1.00 44.45 C ATOM 554 OE1 GLU A 38 -0.399 22.754 -13.429 1.00 32.51 O ATOM 555 OE2 GLU A 38 0.828 21.491 -14.742 1.00 42.11 O1- ATOM 0 H GLU A 38 4.389 21.908 -12.148 1.00 4.13 H new ATOM 0 HA GLU A 38 5.147 23.426 -14.554 1.00 53.53 H new ATOM 0 HB2 GLU A 38 2.801 24.246 -14.722 1.00 5.33 H new ATOM 0 HB3 GLU A 38 2.958 22.540 -15.092 1.00 5.33 H new ATOM 0 HG2 GLU A 38 2.378 22.246 -12.517 1.00 62.52 H new ATOM 0 HG3 GLU A 38 1.707 23.855 -12.697 1.00 62.52 H new ATOM 562 N CYS A 39 4.848 25.630 -13.275 1.00 32.53 N ATOM 563 CA CYS A 39 5.025 26.814 -12.443 1.00 61.25 C ATOM 564 C CYS A 39 3.677 27.419 -12.063 1.00 34.24 C ATOM 565 O CYS A 39 2.710 27.334 -12.819 1.00 51.12 O ATOM 566 CB CYS A 39 5.875 27.855 -13.176 1.00 4.32 C ATOM 567 SG CYS A 39 7.671 27.590 -13.023 1.00 13.33 S ATOM 0 H CYS A 39 4.923 25.804 -14.277 1.00 32.53 H new ATOM 0 HA CYS A 39 5.538 26.512 -11.530 1.00 61.25 H new ATOM 0 HB2 CYS A 39 5.606 27.849 -14.232 1.00 4.32 H new ATOM 0 HB3 CYS A 39 5.630 28.845 -12.790 1.00 4.32 H new ATOM 572 N LYS A 40 3.621 28.031 -10.885 1.00 74.44 N ATOM 573 CA LYS A 40 2.393 28.653 -10.403 1.00 0.41 C ATOM 574 C LYS A 40 2.704 29.808 -9.457 1.00 34.15 C ATOM 575 O LYS A 40 3.355 29.624 -8.430 1.00 54.44 O ATOM 576 CB LYS A 40 1.519 27.617 -9.692 1.00 33.12 C ATOM 577 CG LYS A 40 0.529 26.923 -10.609 1.00 31.42 C ATOM 578 CD LYS A 40 -0.249 25.844 -9.877 1.00 72.11 C ATOM 579 CE LYS A 40 -1.111 25.031 -10.831 1.00 60.31 C ATOM 580 NZ LYS A 40 -2.355 25.758 -11.210 1.00 41.34 N1+ ATOM 0 H LYS A 40 4.412 28.110 -10.246 1.00 74.44 H new ATOM 0 HA LYS A 40 1.852 29.047 -11.263 1.00 0.41 H new ATOM 0 HB2 LYS A 40 2.162 26.867 -9.231 1.00 33.12 H new ATOM 0 HB3 LYS A 40 0.973 28.107 -8.886 1.00 33.12 H new ATOM 0 HG2 LYS A 40 -0.164 27.657 -11.019 1.00 31.42 H new ATOM 0 HG3 LYS A 40 1.061 26.481 -11.452 1.00 31.42 H new ATOM 0 HD2 LYS A 40 0.445 25.182 -9.359 1.00 72.11 H new ATOM 0 HD3 LYS A 40 -0.880 26.303 -9.116 1.00 72.11 H new ATOM 0 HE2 LYS A 40 -0.539 24.798 -11.729 1.00 60.31 H new ATOM 0 HE3 LYS A 40 -1.373 24.081 -10.364 1.00 60.31 H new ATOM 0 HZ1 LYS A 40 -2.915 25.171 -11.861 1.00 41.34 H new ATOM 0 HZ2 LYS A 40 -2.914 25.958 -10.356 1.00 41.34 H new ATOM 0 HZ3 LYS A 40 -2.105 26.652 -11.678 1.00 41.34 H new ATOM 594 N TRP A 41 2.232 30.999 -9.810 1.00 11.14 N ATOM 595 CA TRP A 41 2.458 32.184 -8.992 1.00 64.02 C ATOM 596 C TRP A 41 1.466 32.244 -7.836 1.00 52.23 C ATOM 597 O TRP A 41 0.353 32.748 -7.986 1.00 43.31 O ATOM 598 CB TRP A 41 2.344 33.449 -9.845 1.00 63.31 C ATOM 599 CG TRP A 41 3.108 34.611 -9.289 1.00 33.10 C ATOM 600 CD1 TRP A 41 4.425 34.628 -8.925 1.00 73.51 C ATOM 601 CD2 TRP A 41 2.601 35.926 -9.033 1.00 23.44 C ATOM 602 NE1 TRP A 41 4.766 35.874 -8.457 1.00 24.45 N ATOM 603 CE2 TRP A 41 3.666 36.688 -8.515 1.00 60.45 C ATOM 604 CE3 TRP A 41 1.353 36.533 -9.192 1.00 64.33 C ATOM 605 CZ2 TRP A 41 3.518 38.025 -8.155 1.00 62.14 C ATOM 606 CZ3 TRP A 41 1.207 37.860 -8.835 1.00 54.04 C ATOM 607 CH2 TRP A 41 2.285 38.595 -8.321 1.00 14.44 C ATOM 0 H TRP A 41 1.690 31.169 -10.658 1.00 11.14 H new ATOM 0 HA TRP A 41 3.465 32.123 -8.580 1.00 64.02 H new ATOM 0 HB2 TRP A 41 2.705 33.234 -10.851 1.00 63.31 H new ATOM 0 HB3 TRP A 41 1.293 33.724 -9.935 1.00 63.31 H new ATOM 0 HD1 TRP A 41 5.098 33.786 -8.995 1.00 73.51 H new ATOM 0 HE1 TRP A 41 5.689 36.148 -8.121 1.00 24.45 H new ATOM 0 HE3 TRP A 41 0.517 35.975 -9.587 1.00 64.33 H new ATOM 0 HZ2 TRP A 41 4.347 38.592 -7.759 1.00 62.14 H new ATOM 0 HZ3 TRP A 41 0.246 38.339 -8.954 1.00 54.04 H new ATOM 0 HH2 TRP A 41 2.139 39.631 -8.051 1.00 14.44 H new ATOM 618 N PHE A 42 1.876 31.729 -6.682 1.00 22.34 N ATOM 619 CA PHE A 42 1.022 31.724 -5.499 1.00 23.11 C ATOM 620 C PHE A 42 1.193 33.013 -4.701 1.00 2.33 C ATOM 621 O PHE A 42 0.235 33.532 -4.125 1.00 21.33 O ATOM 622 CB PHE A 42 1.344 30.516 -4.617 1.00 32.53 C ATOM 623 CG PHE A 42 0.263 30.194 -3.626 1.00 33.22 C ATOM 624 CD1 PHE A 42 -1.021 29.897 -4.053 1.00 4.01 C ATOM 625 CD2 PHE A 42 0.531 30.188 -2.266 1.00 64.42 C ATOM 626 CE1 PHE A 42 -2.018 29.599 -3.143 1.00 3.24 C ATOM 627 CE2 PHE A 42 -0.462 29.890 -1.352 1.00 3.15 C ATOM 628 CZ PHE A 42 -1.739 29.596 -1.790 1.00 12.43 C ATOM 0 H PHE A 42 2.795 31.309 -6.540 1.00 22.34 H new ATOM 0 HA PHE A 42 -0.015 31.657 -5.829 1.00 23.11 H new ATOM 0 HB2 PHE A 42 1.514 29.647 -5.253 1.00 32.53 H new ATOM 0 HB3 PHE A 42 2.274 30.705 -4.080 1.00 32.53 H new ATOM 0 HD1 PHE A 42 -1.246 29.898 -5.109 1.00 4.01 H new ATOM 0 HD2 PHE A 42 1.527 30.419 -1.917 1.00 64.42 H new ATOM 0 HE1 PHE A 42 -3.015 29.369 -3.490 1.00 3.24 H new ATOM 0 HE2 PHE A 42 -0.240 29.887 -0.295 1.00 3.15 H new ATOM 0 HZ PHE A 42 -2.516 29.365 -1.077 1.00 12.43 H new ATOM 638 N THR A 43 2.419 33.525 -4.668 1.00 0.40 N ATOM 639 CA THR A 43 2.716 34.751 -3.940 1.00 3.31 C ATOM 640 C THR A 43 3.663 35.646 -4.730 1.00 42.43 C ATOM 641 O THR A 43 4.081 35.300 -5.836 1.00 52.05 O ATOM 642 CB THR A 43 3.342 34.449 -2.565 1.00 20.14 C ATOM 643 OG1 THR A 43 3.065 33.097 -2.186 1.00 11.50 O ATOM 644 CG2 THR A 43 2.803 35.398 -1.505 1.00 0.54 C ATOM 0 H THR A 43 3.223 33.109 -5.138 1.00 0.40 H new ATOM 0 HA THR A 43 1.768 35.269 -3.795 1.00 3.31 H new ATOM 0 HB THR A 43 4.420 34.590 -2.643 1.00 20.14 H new ATOM 0 HG1 THR A 43 3.468 32.913 -1.312 1.00 11.50 H new ATOM 0 HG21 THR A 43 3.259 35.166 -0.543 1.00 0.54 H new ATOM 0 HG22 THR A 43 3.041 36.425 -1.781 1.00 0.54 H new ATOM 0 HG23 THR A 43 1.722 35.284 -1.431 1.00 0.54 H new ATOM 652 N SER A 44 4.000 36.797 -4.157 1.00 51.44 N ATOM 653 CA SER A 44 4.896 37.743 -4.812 1.00 64.51 C ATOM 654 C SER A 44 6.352 37.434 -4.474 1.00 75.51 C ATOM 655 O SER A 44 7.210 38.315 -4.513 1.00 22.43 O ATOM 656 CB SER A 44 4.557 39.174 -4.391 1.00 74.13 C ATOM 657 OG SER A 44 5.121 40.115 -5.288 1.00 61.13 O ATOM 0 H SER A 44 3.666 37.097 -3.241 1.00 51.44 H new ATOM 0 HA SER A 44 4.762 37.647 -5.889 1.00 64.51 H new ATOM 0 HB2 SER A 44 3.475 39.301 -4.359 1.00 74.13 H new ATOM 0 HB3 SER A 44 4.930 39.358 -3.383 1.00 74.13 H new ATOM 0 HG SER A 44 6.079 39.936 -5.390 1.00 61.13 H new ATOM 663 N SER A 45 6.622 36.175 -4.144 1.00 45.35 N ATOM 664 CA SER A 45 7.972 35.749 -3.795 1.00 0.01 C ATOM 665 C SER A 45 8.591 34.928 -4.922 1.00 34.51 C ATOM 666 O SER A 45 9.601 34.251 -4.731 1.00 23.41 O ATOM 667 CB SER A 45 7.954 34.930 -2.503 1.00 21.54 C ATOM 668 OG SER A 45 6.723 34.245 -2.351 1.00 11.45 O ATOM 0 H SER A 45 5.924 35.432 -4.111 1.00 45.35 H new ATOM 0 HA SER A 45 8.579 36.641 -3.642 1.00 0.01 H new ATOM 0 HB2 SER A 45 8.774 34.212 -2.512 1.00 21.54 H new ATOM 0 HB3 SER A 45 8.116 35.588 -1.649 1.00 21.54 H new ATOM 0 HG SER A 45 6.737 33.728 -1.519 1.00 11.45 H new ATOM 674 N GLY A 46 7.975 34.993 -6.099 1.00 44.41 N ATOM 675 CA GLY A 46 8.478 34.252 -7.242 1.00 53.01 C ATOM 676 C GLY A 46 7.603 33.066 -7.594 1.00 25.54 C ATOM 677 O GLY A 46 6.863 32.559 -6.751 1.00 14.43 O ATOM 0 H GLY A 46 7.137 35.545 -6.281 1.00 44.41 H new ATOM 0 HA2 GLY A 46 8.545 34.918 -8.102 1.00 53.01 H new ATOM 0 HA3 GLY A 46 9.489 33.904 -7.029 1.00 53.01 H new ATOM 681 N ASN A 47 7.683 32.623 -8.845 1.00 43.43 N ATOM 682 CA ASN A 47 6.890 31.491 -9.308 1.00 33.34 C ATOM 683 C ASN A 47 7.348 30.197 -8.643 1.00 12.33 C ATOM 684 O ASN A 47 8.515 29.817 -8.739 1.00 34.21 O ATOM 685 CB ASN A 47 6.990 31.359 -10.829 1.00 35.43 C ATOM 686 CG ASN A 47 6.712 32.669 -11.542 1.00 50.12 C ATOM 687 OD1 ASN A 47 5.758 33.376 -11.216 1.00 74.10 O ATOM 688 ND2 ASN A 47 7.546 32.997 -12.522 1.00 73.15 N ATOM 0 H ASN A 47 8.290 33.031 -9.556 1.00 43.43 H new ATOM 0 HA ASN A 47 5.851 31.672 -9.033 1.00 33.34 H new ATOM 0 HB2 ASN A 47 7.987 31.007 -11.096 1.00 35.43 H new ATOM 0 HB3 ASN A 47 6.283 30.604 -11.173 1.00 35.43 H new ATOM 0 HD21 ASN A 47 7.409 33.866 -13.039 1.00 73.15 H new ATOM 0 HD22 ASN A 47 8.323 32.380 -12.758 1.00 73.15 H new ATOM 695 N ALA A 48 6.421 29.523 -7.970 1.00 25.22 N ATOM 696 CA ALA A 48 6.729 28.270 -7.291 1.00 20.31 C ATOM 697 C ALA A 48 6.626 27.088 -8.248 1.00 62.03 C ATOM 698 O ALA A 48 6.027 27.193 -9.319 1.00 5.43 O ATOM 699 CB ALA A 48 5.801 28.073 -6.102 1.00 11.11 C ATOM 0 H ALA A 48 5.450 29.824 -7.880 1.00 25.22 H new ATOM 0 HA ALA A 48 7.756 28.323 -6.931 1.00 20.31 H new ATOM 0 HB1 ALA A 48 6.042 27.134 -5.604 1.00 11.11 H new ATOM 0 HB2 ALA A 48 5.928 28.898 -5.401 1.00 11.11 H new ATOM 0 HB3 ALA A 48 4.768 28.046 -6.448 1.00 11.11 H new ATOM 705 N CYS A 49 7.215 25.963 -7.856 1.00 64.13 N ATOM 706 CA CYS A 49 7.191 24.761 -8.680 1.00 15.45 C ATOM 707 C CYS A 49 6.162 23.763 -8.156 1.00 75.41 C ATOM 708 O CYS A 49 6.242 23.318 -7.012 1.00 63.42 O ATOM 709 CB CYS A 49 8.576 24.112 -8.712 1.00 71.42 C ATOM 710 SG CYS A 49 8.619 22.489 -9.539 1.00 55.34 S ATOM 0 H CYS A 49 7.715 25.859 -6.973 1.00 64.13 H new ATOM 0 HA CYS A 49 6.909 25.050 -9.692 1.00 15.45 H new ATOM 0 HB2 CYS A 49 9.269 24.784 -9.219 1.00 71.42 H new ATOM 0 HB3 CYS A 49 8.935 23.996 -7.689 1.00 71.42 H new ATOM 715 N TRP A 50 5.198 23.418 -9.002 1.00 1.42 N ATOM 716 CA TRP A 50 4.154 22.472 -8.624 1.00 74.15 C ATOM 717 C TRP A 50 4.498 21.063 -9.094 1.00 11.11 C ATOM 718 O TRP A 50 4.986 20.871 -10.208 1.00 1.23 O ATOM 719 CB TRP A 50 2.810 22.905 -9.213 1.00 4.25 C ATOM 720 CG TRP A 50 1.765 21.831 -9.160 1.00 22.14 C ATOM 721 CD1 TRP A 50 1.548 20.852 -10.087 1.00 34.40 C ATOM 722 CD2 TRP A 50 0.794 21.631 -8.127 1.00 63.14 C ATOM 723 NE1 TRP A 50 0.500 20.055 -9.692 1.00 15.21 N ATOM 724 CE2 TRP A 50 0.021 20.511 -8.493 1.00 15.42 C ATOM 725 CE3 TRP A 50 0.503 22.287 -6.928 1.00 10.00 C ATOM 726 CZ2 TRP A 50 -1.022 20.036 -7.702 1.00 13.34 C ATOM 727 CZ3 TRP A 50 -0.533 21.815 -6.145 1.00 40.24 C ATOM 728 CH2 TRP A 50 -1.284 20.698 -6.533 1.00 20.44 C ATOM 0 H TRP A 50 5.117 23.778 -9.953 1.00 1.42 H new ATOM 0 HA TRP A 50 4.082 22.464 -7.536 1.00 74.15 H new ATOM 0 HB2 TRP A 50 2.449 23.780 -8.672 1.00 4.25 H new ATOM 0 HB3 TRP A 50 2.956 23.209 -10.250 1.00 4.25 H new ATOM 0 HD1 TRP A 50 2.116 20.723 -10.996 1.00 34.40 H new ATOM 0 HE1 TRP A 50 0.138 19.254 -10.209 1.00 15.21 H new ATOM 0 HE3 TRP A 50 1.078 23.148 -6.619 1.00 10.00 H new ATOM 0 HZ2 TRP A 50 -1.603 19.176 -8.000 1.00 13.34 H new ATOM 0 HZ3 TRP A 50 -0.768 22.316 -5.218 1.00 40.24 H new ATOM 0 HH2 TRP A 50 -2.086 20.352 -5.897 1.00 20.44 H new ATOM 739 N CYS A 51 4.242 20.080 -8.238 1.00 52.11 N ATOM 740 CA CYS A 51 4.525 18.687 -8.565 1.00 24.11 C ATOM 741 C CYS A 51 3.263 17.837 -8.461 1.00 3.13 C ATOM 742 O CYS A 51 2.464 18.002 -7.540 1.00 42.43 O ATOM 743 CB CYS A 51 5.605 18.133 -7.634 1.00 64.12 C ATOM 744 SG CYS A 51 7.300 18.630 -8.083 1.00 12.42 S ATOM 0 H CYS A 51 3.839 20.222 -7.312 1.00 52.11 H new ATOM 0 HA CYS A 51 4.885 18.646 -9.593 1.00 24.11 H new ATOM 0 HB2 CYS A 51 5.398 18.465 -6.617 1.00 64.12 H new ATOM 0 HB3 CYS A 51 5.545 17.045 -7.633 1.00 64.12 H new ATOM 749 N VAL A 52 3.091 16.924 -9.412 1.00 54.44 N ATOM 750 CA VAL A 52 1.928 16.046 -9.428 1.00 1.41 C ATOM 751 C VAL A 52 2.276 14.663 -8.889 1.00 35.23 C ATOM 752 O VAL A 52 3.396 14.182 -9.058 1.00 32.43 O ATOM 753 CB VAL A 52 1.353 15.901 -10.849 1.00 54.13 C ATOM 754 CG1 VAL A 52 2.420 15.396 -11.808 1.00 63.20 C ATOM 755 CG2 VAL A 52 0.148 14.973 -10.844 1.00 52.22 C ATOM 0 H VAL A 52 3.743 16.774 -10.182 1.00 54.44 H new ATOM 0 HA VAL A 52 1.177 16.505 -8.785 1.00 1.41 H new ATOM 0 HB VAL A 52 1.026 16.883 -11.191 1.00 54.13 H new ATOM 0 HG11 VAL A 52 1.995 15.300 -12.807 1.00 63.20 H new ATOM 0 HG12 VAL A 52 3.250 16.102 -11.833 1.00 63.20 H new ATOM 0 HG13 VAL A 52 2.781 14.424 -11.472 1.00 63.20 H new ATOM 0 HG21 VAL A 52 -0.245 14.882 -11.856 1.00 52.22 H new ATOM 0 HG22 VAL A 52 0.448 13.990 -10.482 1.00 52.22 H new ATOM 0 HG23 VAL A 52 -0.623 15.381 -10.190 1.00 52.22 H new ATOM 765 N LYS A 53 1.308 14.026 -8.239 1.00 51.52 N ATOM 766 CA LYS A 53 1.509 12.697 -7.676 1.00 13.22 C ATOM 767 C LYS A 53 2.897 12.574 -7.055 1.00 64.34 C ATOM 768 O LYS A 53 3.575 11.559 -7.219 1.00 33.52 O ATOM 769 CB LYS A 53 1.326 11.629 -8.756 1.00 33.14 C ATOM 770 CG LYS A 53 2.357 11.707 -9.869 1.00 4.22 C ATOM 771 CD LYS A 53 2.471 10.388 -10.616 1.00 55.13 C ATOM 772 CE LYS A 53 3.875 9.810 -10.516 1.00 4.23 C ATOM 773 NZ LYS A 53 3.937 8.666 -9.565 1.00 64.11 N1+ ATOM 0 H LYS A 53 0.375 14.410 -8.089 1.00 51.52 H new ATOM 0 HA LYS A 53 0.765 12.545 -6.894 1.00 13.22 H new ATOM 0 HB2 LYS A 53 1.377 10.644 -8.293 1.00 33.14 H new ATOM 0 HB3 LYS A 53 0.330 11.727 -9.187 1.00 33.14 H new ATOM 0 HG2 LYS A 53 2.082 12.499 -10.566 1.00 4.22 H new ATOM 0 HG3 LYS A 53 3.327 11.974 -9.450 1.00 4.22 H new ATOM 0 HD2 LYS A 53 1.753 9.675 -10.210 1.00 55.13 H new ATOM 0 HD3 LYS A 53 2.212 10.539 -11.664 1.00 55.13 H new ATOM 0 HE2 LYS A 53 4.203 9.481 -11.502 1.00 4.23 H new ATOM 0 HE3 LYS A 53 4.566 10.589 -10.193 1.00 4.23 H new ATOM 0 HZ1 LYS A 53 4.910 8.300 -9.525 1.00 64.11 H new ATOM 0 HZ2 LYS A 53 3.648 8.985 -8.618 1.00 64.11 H new ATOM 0 HZ3 LYS A 53 3.297 7.912 -9.886 1.00 64.11 H new ATOM 787 N LEU A 54 3.315 13.613 -6.340 1.00 73.42 N ATOM 788 CA LEU A 54 4.622 13.621 -5.693 1.00 32.35 C ATOM 789 C LEU A 54 4.650 12.657 -4.510 1.00 41.42 C ATOM 790 O LEU A 54 3.743 12.630 -3.679 1.00 13.33 O ATOM 791 CB LEU A 54 4.973 15.033 -5.223 1.00 4.33 C ATOM 792 CG LEU A 54 6.463 15.370 -5.159 1.00 13.31 C ATOM 793 CD1 LEU A 54 7.103 15.220 -6.530 1.00 41.40 C ATOM 794 CD2 LEU A 54 6.669 16.778 -4.624 1.00 71.44 C ATOM 0 H LEU A 54 2.767 14.461 -6.194 1.00 73.42 H new ATOM 0 HA LEU A 54 5.363 13.294 -6.423 1.00 32.35 H new ATOM 0 HB2 LEU A 54 4.488 15.747 -5.889 1.00 4.33 H new ATOM 0 HB3 LEU A 54 4.545 15.181 -4.232 1.00 4.33 H new ATOM 0 HG LEU A 54 6.945 14.670 -4.477 1.00 13.31 H new ATOM 0 HD11 LEU A 54 8.163 15.464 -6.465 1.00 41.40 H new ATOM 0 HD12 LEU A 54 6.987 14.193 -6.875 1.00 41.40 H new ATOM 0 HD13 LEU A 54 6.618 15.896 -7.234 1.00 41.40 H new ATOM 0 HD21 LEU A 54 7.735 17.000 -4.586 1.00 71.44 H new ATOM 0 HD22 LEU A 54 6.173 17.493 -5.280 1.00 71.44 H new ATOM 0 HD23 LEU A 54 6.247 16.852 -3.622 1.00 71.44 H new ATOM 806 N PRO A 55 5.718 11.848 -4.431 1.00 2.22 N ATOM 807 CA PRO A 55 5.891 10.871 -3.353 1.00 52.23 C ATOM 808 C PRO A 55 6.170 11.534 -2.008 1.00 61.32 C ATOM 809 O PRO A 55 6.795 12.593 -1.944 1.00 73.55 O ATOM 810 CB PRO A 55 7.102 10.053 -3.807 1.00 12.32 C ATOM 811 CG PRO A 55 7.865 10.969 -4.701 1.00 4.22 C ATOM 812 CD PRO A 55 6.837 11.827 -5.387 1.00 52.32 C ATOM 0 HA PRO A 55 4.992 10.276 -3.195 1.00 52.23 H new ATOM 0 HB2 PRO A 55 7.706 9.735 -2.957 1.00 12.32 H new ATOM 0 HB3 PRO A 55 6.795 9.150 -4.335 1.00 12.32 H new ATOM 0 HG2 PRO A 55 8.565 11.579 -4.130 1.00 4.22 H new ATOM 0 HG3 PRO A 55 8.452 10.407 -5.427 1.00 4.22 H new ATOM 0 HD2 PRO A 55 7.217 12.830 -5.583 1.00 52.32 H new ATOM 0 HD3 PRO A 55 6.538 11.406 -6.347 1.00 52.32 H new ATOM 820 N LYS A 56 5.704 10.905 -0.935 1.00 71.02 N ATOM 821 CA LYS A 56 5.905 11.433 0.409 1.00 11.21 C ATOM 822 C LYS A 56 7.390 11.563 0.726 1.00 14.11 C ATOM 823 O LYS A 56 7.799 12.449 1.477 1.00 22.21 O ATOM 824 CB LYS A 56 5.230 10.526 1.442 1.00 30.52 C ATOM 825 CG LYS A 56 3.896 11.055 1.937 1.00 75.11 C ATOM 826 CD LYS A 56 3.694 10.765 3.414 1.00 40.13 C ATOM 827 CE LYS A 56 2.268 11.063 3.852 1.00 75.31 C ATOM 828 NZ LYS A 56 1.732 10.008 4.756 1.00 44.22 N1+ ATOM 0 H LYS A 56 5.184 10.028 -0.970 1.00 71.02 H new ATOM 0 HA LYS A 56 5.454 12.424 0.454 1.00 11.21 H new ATOM 0 HB2 LYS A 56 5.080 9.539 1.004 1.00 30.52 H new ATOM 0 HB3 LYS A 56 5.899 10.398 2.293 1.00 30.52 H new ATOM 0 HG2 LYS A 56 3.844 12.130 1.766 1.00 75.11 H new ATOM 0 HG3 LYS A 56 3.088 10.602 1.363 1.00 75.11 H new ATOM 0 HD2 LYS A 56 3.926 9.719 3.615 1.00 40.13 H new ATOM 0 HD3 LYS A 56 4.389 11.365 4.002 1.00 40.13 H new ATOM 0 HE2 LYS A 56 2.239 12.026 4.361 1.00 75.31 H new ATOM 0 HE3 LYS A 56 1.629 11.147 2.973 1.00 75.31 H new ATOM 0 HZ1 LYS A 56 0.758 10.249 5.031 1.00 44.22 H new ATOM 0 HZ2 LYS A 56 1.736 9.093 4.262 1.00 44.22 H new ATOM 0 HZ3 LYS A 56 2.327 9.945 5.607 1.00 44.22 H new ATOM 842 N SER A 57 8.195 10.675 0.150 1.00 2.13 N ATOM 843 CA SER A 57 9.636 10.690 0.373 1.00 33.33 C ATOM 844 C SER A 57 10.213 12.077 0.106 1.00 62.13 C ATOM 845 O SER A 57 11.143 12.514 0.782 1.00 23.33 O ATOM 846 CB SER A 57 10.323 9.659 -0.524 1.00 1.10 C ATOM 847 OG SER A 57 9.589 8.447 -0.562 1.00 53.21 O ATOM 0 H SER A 57 7.873 9.936 -0.475 1.00 2.13 H new ATOM 0 HA SER A 57 9.820 10.434 1.416 1.00 33.33 H new ATOM 0 HB2 SER A 57 10.423 10.059 -1.533 1.00 1.10 H new ATOM 0 HB3 SER A 57 11.331 9.466 -0.156 1.00 1.10 H new ATOM 0 HG SER A 57 10.048 7.805 -1.143 1.00 53.21 H new ATOM 853 N GLU A 58 9.652 12.763 -0.886 1.00 1.11 N ATOM 854 CA GLU A 58 10.112 14.101 -1.244 1.00 12.11 C ATOM 855 C GLU A 58 9.537 15.145 -0.292 1.00 61.31 C ATOM 856 O GLU A 58 8.483 14.956 0.316 1.00 74.24 O ATOM 857 CB GLU A 58 9.714 14.432 -2.684 1.00 23.11 C ATOM 858 CG GLU A 58 10.395 13.555 -3.721 1.00 44.10 C ATOM 859 CD GLU A 58 11.898 13.746 -3.749 1.00 73.22 C ATOM 860 OE1 GLU A 58 12.393 14.669 -3.068 1.00 52.22 O ATOM 861 OE2 GLU A 58 12.581 12.972 -4.453 1.00 73.13 O1- ATOM 0 H GLU A 58 8.880 12.415 -1.455 1.00 1.11 H new ATOM 0 HA GLU A 58 11.199 14.119 -1.162 1.00 12.11 H new ATOM 0 HB2 GLU A 58 8.634 14.329 -2.786 1.00 23.11 H new ATOM 0 HB3 GLU A 58 9.955 15.475 -2.888 1.00 23.11 H new ATOM 0 HG2 GLU A 58 10.169 12.509 -3.512 1.00 44.10 H new ATOM 0 HG3 GLU A 58 9.986 13.779 -4.706 1.00 44.10 H new ATOM 868 N PRO A 59 10.246 16.276 -0.158 1.00 2.13 N ATOM 869 CA PRO A 59 9.826 17.374 0.718 1.00 51.42 C ATOM 870 C PRO A 59 8.590 18.096 0.191 1.00 2.41 C ATOM 871 O PRO A 59 8.253 17.989 -0.988 1.00 14.50 O ATOM 872 CB PRO A 59 11.036 18.313 0.714 1.00 51.43 C ATOM 873 CG PRO A 59 11.729 18.032 -0.574 1.00 64.20 C ATOM 874 CD PRO A 59 11.511 16.570 -0.852 1.00 62.41 C ATOM 0 HA PRO A 59 9.547 17.020 1.710 1.00 51.42 H new ATOM 0 HB2 PRO A 59 10.728 19.356 0.778 1.00 51.43 H new ATOM 0 HB3 PRO A 59 11.689 18.121 1.565 1.00 51.43 H new ATOM 0 HG2 PRO A 59 11.323 18.647 -1.378 1.00 64.20 H new ATOM 0 HG3 PRO A 59 12.792 18.261 -0.503 1.00 64.20 H new ATOM 0 HD2 PRO A 59 11.439 16.371 -1.921 1.00 62.41 H new ATOM 0 HD3 PRO A 59 12.330 15.962 -0.469 1.00 62.41 H new ATOM 882 N ILE A 60 7.919 18.829 1.073 1.00 53.33 N ATOM 883 CA ILE A 60 6.721 19.570 0.696 1.00 20.21 C ATOM 884 C ILE A 60 6.574 20.838 1.530 1.00 2.51 C ATOM 885 O ILE A 60 6.935 20.866 2.707 1.00 30.11 O ATOM 886 CB ILE A 60 5.454 18.710 0.860 1.00 31.53 C ATOM 887 CG1 ILE A 60 5.415 18.080 2.252 1.00 23.34 C ATOM 888 CG2 ILE A 60 5.401 17.635 -0.216 1.00 52.22 C ATOM 889 CD1 ILE A 60 4.173 17.255 2.508 1.00 71.21 C ATOM 0 H ILE A 60 8.184 18.926 2.053 1.00 53.33 H new ATOM 0 HA ILE A 60 6.833 19.841 -0.354 1.00 20.21 H new ATOM 0 HB ILE A 60 4.580 19.352 0.749 1.00 31.53 H new ATOM 0 HG12 ILE A 60 6.294 17.448 2.381 1.00 23.34 H new ATOM 0 HG13 ILE A 60 5.478 18.869 3.001 1.00 23.34 H new ATOM 0 HG21 ILE A 60 4.500 17.035 -0.087 1.00 52.22 H new ATOM 0 HG22 ILE A 60 5.386 18.105 -1.199 1.00 52.22 H new ATOM 0 HG23 ILE A 60 6.279 16.994 -0.133 1.00 52.22 H new ATOM 0 HD11 ILE A 60 4.214 16.839 3.515 1.00 71.21 H new ATOM 0 HD12 ILE A 60 3.290 17.887 2.412 1.00 71.21 H new ATOM 0 HD13 ILE A 60 4.119 16.444 1.782 1.00 71.21 H new ATOM 901 N LYS A 61 6.038 21.885 0.914 1.00 32.50 N ATOM 902 CA LYS A 61 5.838 23.157 1.598 1.00 54.02 C ATOM 903 C LYS A 61 5.045 22.962 2.887 1.00 22.45 C ATOM 904 O LYS A 61 4.004 22.304 2.894 1.00 4.10 O ATOM 905 CB LYS A 61 5.109 24.143 0.684 1.00 71.21 C ATOM 906 CG LYS A 61 4.725 25.442 1.372 1.00 71.34 C ATOM 907 CD LYS A 61 5.951 26.226 1.809 1.00 5.13 C ATOM 908 CE LYS A 61 5.569 27.567 2.415 1.00 15.45 C ATOM 909 NZ LYS A 61 4.705 28.363 1.500 1.00 73.54 N1+ ATOM 0 H LYS A 61 5.734 21.878 -0.059 1.00 32.50 H new ATOM 0 HA LYS A 61 6.818 23.562 1.851 1.00 54.02 H new ATOM 0 HB2 LYS A 61 5.744 24.369 -0.172 1.00 71.21 H new ATOM 0 HB3 LYS A 61 4.208 23.667 0.296 1.00 71.21 H new ATOM 0 HG2 LYS A 61 4.126 26.050 0.694 1.00 71.34 H new ATOM 0 HG3 LYS A 61 4.103 25.225 2.240 1.00 71.34 H new ATOM 0 HD2 LYS A 61 6.515 25.644 2.538 1.00 5.13 H new ATOM 0 HD3 LYS A 61 6.606 26.386 0.953 1.00 5.13 H new ATOM 0 HE2 LYS A 61 5.046 27.404 3.358 1.00 15.45 H new ATOM 0 HE3 LYS A 61 6.472 28.132 2.645 1.00 15.45 H new ATOM 0 HZ1 LYS A 61 4.661 29.347 1.833 1.00 73.54 H new ATOM 0 HZ2 LYS A 61 5.103 28.340 0.539 1.00 73.54 H new ATOM 0 HZ3 LYS A 61 3.747 27.958 1.487 1.00 73.54 H new ATOM 923 N VAL A 62 5.543 23.538 3.977 1.00 2.00 N ATOM 924 CA VAL A 62 4.879 23.430 5.270 1.00 61.53 C ATOM 925 C VAL A 62 4.483 24.803 5.801 1.00 73.22 C ATOM 926 O VAL A 62 5.060 25.828 5.436 1.00 43.52 O ATOM 927 CB VAL A 62 5.779 22.731 6.306 1.00 74.52 C ATOM 928 CG1 VAL A 62 5.776 21.226 6.088 1.00 73.21 C ATOM 929 CG2 VAL A 62 7.195 23.284 6.239 1.00 54.44 C ATOM 0 H VAL A 62 6.404 24.084 3.990 1.00 2.00 H new ATOM 0 HA VAL A 62 3.982 22.831 5.116 1.00 61.53 H new ATOM 0 HB VAL A 62 5.381 22.930 7.301 1.00 74.52 H new ATOM 0 HG11 VAL A 62 6.417 20.750 6.829 1.00 73.21 H new ATOM 0 HG12 VAL A 62 4.760 20.846 6.190 1.00 73.21 H new ATOM 0 HG13 VAL A 62 6.149 21.002 5.088 1.00 73.21 H new ATOM 0 HG21 VAL A 62 7.818 22.779 6.977 1.00 54.44 H new ATOM 0 HG22 VAL A 62 7.605 23.116 5.243 1.00 54.44 H new ATOM 0 HG23 VAL A 62 7.178 24.354 6.449 1.00 54.44 H new ATOM 939 N PRO A 63 3.474 24.827 6.685 1.00 61.51 N ATOM 940 CA PRO A 63 2.978 26.068 7.286 1.00 21.53 C ATOM 941 C PRO A 63 3.978 26.680 8.263 1.00 73.24 C ATOM 942 O PRO A 63 4.401 26.031 9.219 1.00 41.53 O ATOM 943 CB PRO A 63 1.712 25.624 8.025 1.00 74.12 C ATOM 944 CG PRO A 63 1.931 24.179 8.314 1.00 15.31 C ATOM 945 CD PRO A 63 2.740 23.644 7.165 1.00 63.10 C ATOM 0 HA PRO A 63 2.802 26.841 6.538 1.00 21.53 H new ATOM 0 HB2 PRO A 63 1.568 26.194 8.943 1.00 74.12 H new ATOM 0 HB3 PRO A 63 0.823 25.775 7.413 1.00 74.12 H new ATOM 0 HG2 PRO A 63 2.459 24.046 9.258 1.00 15.31 H new ATOM 0 HG3 PRO A 63 0.982 23.651 8.402 1.00 15.31 H new ATOM 0 HD2 PRO A 63 3.418 22.853 7.485 1.00 63.10 H new ATOM 0 HD3 PRO A 63 2.103 23.223 6.387 1.00 63.10 H new ATOM 953 N GLY A 64 4.351 27.931 8.015 1.00 23.13 N ATOM 954 CA GLY A 64 5.299 28.608 8.882 1.00 11.10 C ATOM 955 C GLY A 64 5.893 29.844 8.237 1.00 34.11 C ATOM 956 O GLY A 64 5.169 30.765 7.859 1.00 32.33 O ATOM 0 H GLY A 64 4.014 28.488 7.230 1.00 23.13 H new ATOM 0 HA2 GLY A 64 4.801 28.890 9.810 1.00 11.10 H new ATOM 0 HA3 GLY A 64 6.101 27.919 9.147 1.00 11.10 H new ATOM 960 N LYS A 65 7.216 29.866 8.112 1.00 42.31 N ATOM 961 CA LYS A 65 7.909 30.998 7.510 1.00 23.03 C ATOM 962 C LYS A 65 9.259 30.570 6.942 1.00 62.50 C ATOM 963 O LYS A 65 10.038 29.890 7.611 1.00 5.15 O ATOM 964 CB LYS A 65 8.107 32.110 8.542 1.00 60.32 C ATOM 965 CG LYS A 65 6.942 33.080 8.623 1.00 40.14 C ATOM 966 CD LYS A 65 7.325 34.352 9.361 1.00 53.31 C ATOM 967 CE LYS A 65 7.838 35.418 8.404 1.00 23.22 C ATOM 968 NZ LYS A 65 8.443 36.570 9.131 1.00 71.43 N1+ ATOM 0 H LYS A 65 7.830 29.112 8.420 1.00 42.31 H new ATOM 0 HA LYS A 65 7.294 31.375 6.693 1.00 23.03 H new ATOM 0 HB2 LYS A 65 8.263 31.660 9.523 1.00 60.32 H new ATOM 0 HB3 LYS A 65 9.013 32.664 8.297 1.00 60.32 H new ATOM 0 HG2 LYS A 65 6.605 33.330 7.617 1.00 40.14 H new ATOM 0 HG3 LYS A 65 6.104 32.602 9.131 1.00 40.14 H new ATOM 0 HD2 LYS A 65 6.460 34.734 9.903 1.00 53.31 H new ATOM 0 HD3 LYS A 65 8.092 34.127 10.102 1.00 53.31 H new ATOM 0 HE2 LYS A 65 8.580 34.980 7.736 1.00 23.22 H new ATOM 0 HE3 LYS A 65 7.017 35.772 7.781 1.00 23.22 H new ATOM 0 HZ1 LYS A 65 8.781 37.275 8.445 1.00 71.43 H new ATOM 0 HZ2 LYS A 65 7.729 37.004 9.750 1.00 71.43 H new ATOM 0 HZ3 LYS A 65 9.243 36.236 9.706 1.00 71.43 H new ATOM 982 N CYS A 66 9.531 30.974 5.706 1.00 13.03 N ATOM 983 CA CYS A 66 10.788 30.634 5.049 1.00 2.42 C ATOM 984 C CYS A 66 11.952 31.398 5.672 1.00 75.11 C ATOM 985 O CYS A 66 11.833 32.581 5.989 1.00 61.03 O ATOM 986 CB CYS A 66 10.704 30.941 3.552 1.00 55.55 C ATOM 987 SG CYS A 66 12.281 30.742 2.663 1.00 51.12 S ATOM 0 H CYS A 66 8.898 31.537 5.139 1.00 13.03 H new ATOM 0 HA CYS A 66 10.963 29.567 5.185 1.00 2.42 H new ATOM 0 HB2 CYS A 66 9.959 30.287 3.099 1.00 55.55 H new ATOM 0 HB3 CYS A 66 10.352 31.964 3.421 1.00 55.55 H new ATOM 992 N HIS A 67 13.078 30.712 5.845 1.00 0.03 N ATOM 993 CA HIS A 67 14.264 31.326 6.429 1.00 61.43 C ATOM 994 C HIS A 67 13.929 32.001 7.755 1.00 44.01 C ATOM 995 O HIS A 67 14.194 33.190 7.942 1.00 74.20 O ATOM 996 CB HIS A 67 14.866 32.345 5.462 1.00 61.53 C ATOM 997 CG HIS A 67 15.589 31.723 4.308 1.00 41.11 C ATOM 998 ND1 HIS A 67 16.307 32.454 3.386 1.00 2.41 N ATOM 999 CD2 HIS A 67 15.702 30.429 3.928 1.00 62.21 C ATOM 1000 CE1 HIS A 67 16.831 31.637 2.489 1.00 4.43 C ATOM 1001 NE2 HIS A 67 16.478 30.402 2.796 1.00 3.04 N ATOM 0 H HIS A 67 13.193 29.731 5.589 1.00 0.03 H new ATOM 0 HA HIS A 67 14.995 30.539 6.616 1.00 61.43 H new ATOM 0 HB2 HIS A 67 14.070 32.984 5.079 1.00 61.53 H new ATOM 0 HB3 HIS A 67 15.556 32.988 6.008 1.00 61.53 H new ATOM 0 HD2 HIS A 67 15.263 29.576 4.424 1.00 62.21 H new ATOM 0 HE1 HIS A 67 17.443 31.929 1.649 1.00 4.43 H new ATOM 0 HE2 HIS A 67 16.740 29.564 2.276 1.00 3.04 H new TER 1009 HIS A 67