USER MOD reduce.3.24.130724 H: found=0, std=0, add=369, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 367 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 165:sc= 0 USER MOD Set 1.2: A 32 HIS : no HD1:sc= -3.41! C(o=-3.4!,f=-4!) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= -2.91 K(o=-2.9,f=-5.8!) USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 14 ASN : amide:sc= -0.327 X(o=-0.33,f=-0.0085) USER MOD Single : A 15 CYS SG : rot 180:sc= 0 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= -0.804 K(o=-0.8,f=-0.13) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 53 LYS NZ :NH3+ -161:sc= 0 (180deg=-0.409) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 61 LYS NZ :NH3+ -161:sc= -0.137 (180deg=-0.597) USER MOD ----------------------------------------------------------------- ATOM 38 N VAL A 4 0.968 8.469 -3.397 1.00 5.35 N ATOM 39 CA VAL A 4 1.440 9.790 -3.797 1.00 45.52 C ATOM 40 C VAL A 4 0.305 10.806 -3.781 1.00 52.14 C ATOM 41 O VAL A 4 -0.870 10.443 -3.846 1.00 72.32 O ATOM 42 CB VAL A 4 2.067 9.759 -5.204 1.00 42.22 C ATOM 43 CG1 VAL A 4 3.438 9.100 -5.163 1.00 73.04 C ATOM 44 CG2 VAL A 4 1.150 9.039 -6.180 1.00 74.25 C ATOM 0 HA VAL A 4 2.200 10.087 -3.075 1.00 45.52 H new ATOM 0 HB VAL A 4 2.193 10.785 -5.549 1.00 42.22 H new ATOM 0 HG11 VAL A 4 3.866 9.087 -6.166 1.00 73.04 H new ATOM 0 HG12 VAL A 4 4.092 9.662 -4.497 1.00 73.04 H new ATOM 0 HG13 VAL A 4 3.340 8.078 -4.797 1.00 73.04 H new ATOM 0 HG21 VAL A 4 1.609 9.027 -7.169 1.00 74.25 H new ATOM 0 HG22 VAL A 4 0.990 8.015 -5.841 1.00 74.25 H new ATOM 0 HG23 VAL A 4 0.193 9.558 -6.231 1.00 74.25 H new ATOM 54 N ARG A 5 0.663 12.083 -3.695 1.00 24.13 N ATOM 55 CA ARG A 5 -0.326 13.155 -3.670 1.00 15.21 C ATOM 56 C ARG A 5 0.240 14.432 -4.281 1.00 32.42 C ATOM 57 O ARG A 5 1.396 14.785 -4.047 1.00 12.31 O ATOM 58 CB ARG A 5 -0.783 13.422 -2.235 1.00 13.41 C ATOM 59 CG ARG A 5 0.186 14.277 -1.436 1.00 5.20 C ATOM 60 CD ARG A 5 1.521 13.573 -1.242 1.00 11.11 C ATOM 61 NE ARG A 5 2.205 14.021 -0.032 1.00 23.40 N ATOM 62 CZ ARG A 5 1.771 13.761 1.196 1.00 63.22 C ATOM 63 NH1 ARG A 5 0.660 13.060 1.376 1.00 24.44 N1+ ATOM 64 NH2 ARG A 5 2.449 14.203 2.248 1.00 4.23 N ATOM 0 H ARG A 5 1.631 12.401 -3.641 1.00 24.13 H new ATOM 0 HA ARG A 5 -1.183 12.838 -4.264 1.00 15.21 H new ATOM 0 HB2 ARG A 5 -1.755 13.915 -2.258 1.00 13.41 H new ATOM 0 HB3 ARG A 5 -0.921 12.469 -1.723 1.00 13.41 H new ATOM 0 HG2 ARG A 5 0.345 15.225 -1.949 1.00 5.20 H new ATOM 0 HG3 ARG A 5 -0.249 14.510 -0.464 1.00 5.20 H new ATOM 0 HD2 ARG A 5 1.359 12.496 -1.189 1.00 11.11 H new ATOM 0 HD3 ARG A 5 2.157 13.757 -2.108 1.00 11.11 H new ATOM 0 HE ARG A 5 3.063 14.563 -0.136 1.00 23.40 H new ATOM 0 HH11 ARG A 5 0.136 12.719 0.570 1.00 24.44 H new ATOM 0 HH12 ARG A 5 0.329 12.862 2.320 1.00 24.44 H new ATOM 0 HH21 ARG A 5 3.304 14.743 2.114 1.00 4.23 H new ATOM 0 HH22 ARG A 5 2.115 14.003 3.191 1.00 4.23 H new ATOM 78 N ASP A 6 -0.582 15.121 -5.065 1.00 51.41 N ATOM 79 CA ASP A 6 -0.163 16.361 -5.709 1.00 61.20 C ATOM 80 C ASP A 6 -0.084 17.500 -4.698 1.00 34.20 C ATOM 81 O ASP A 6 -1.106 17.985 -4.214 1.00 22.31 O ATOM 82 CB ASP A 6 -1.132 16.727 -6.836 1.00 32.32 C ATOM 83 CG ASP A 6 -2.571 16.781 -6.366 1.00 23.13 C ATOM 84 OD1 ASP A 6 -3.043 17.886 -6.023 1.00 1.10 O ATOM 85 OD2 ASP A 6 -3.227 15.719 -6.340 1.00 15.25 O1- ATOM 0 H ASP A 6 -1.542 14.842 -5.270 1.00 51.41 H new ATOM 0 HA ASP A 6 0.830 16.206 -6.130 1.00 61.20 H new ATOM 0 HB2 ASP A 6 -0.852 17.695 -7.252 1.00 32.32 H new ATOM 0 HB3 ASP A 6 -1.042 15.996 -7.640 1.00 32.32 H new ATOM 90 N ALA A 7 1.136 17.921 -4.384 1.00 44.54 N ATOM 91 CA ALA A 7 1.348 19.004 -3.430 1.00 31.34 C ATOM 92 C ALA A 7 2.462 19.935 -3.896 1.00 23.34 C ATOM 93 O ALA A 7 3.257 19.581 -4.768 1.00 10.40 O ATOM 94 CB ALA A 7 1.671 18.441 -2.055 1.00 73.55 C ATOM 0 H ALA A 7 1.993 17.530 -4.775 1.00 44.54 H new ATOM 0 HA ALA A 7 0.427 19.584 -3.366 1.00 31.34 H new ATOM 0 HB1 ALA A 7 1.827 19.261 -1.354 1.00 73.55 H new ATOM 0 HB2 ALA A 7 0.842 17.822 -1.711 1.00 73.55 H new ATOM 0 HB3 ALA A 7 2.576 17.836 -2.113 1.00 73.55 H new ATOM 100 N TYR A 8 2.514 21.127 -3.312 1.00 72.00 N ATOM 101 CA TYR A 8 3.528 22.111 -3.670 1.00 3.53 C ATOM 102 C TYR A 8 4.894 21.710 -3.120 1.00 63.13 C ATOM 103 O TYR A 8 5.147 21.817 -1.919 1.00 53.40 O ATOM 104 CB TYR A 8 3.139 23.493 -3.141 1.00 74.04 C ATOM 105 CG TYR A 8 2.423 24.350 -4.160 1.00 22.03 C ATOM 106 CD1 TYR A 8 1.070 24.638 -4.027 1.00 12.54 C ATOM 107 CD2 TYR A 8 3.099 24.872 -5.256 1.00 10.45 C ATOM 108 CE1 TYR A 8 0.412 25.421 -4.955 1.00 43.24 C ATOM 109 CE2 TYR A 8 2.449 25.657 -6.188 1.00 31.13 C ATOM 110 CZ TYR A 8 1.105 25.928 -6.034 1.00 21.21 C ATOM 111 OH TYR A 8 0.454 26.709 -6.960 1.00 41.15 O ATOM 0 H TYR A 8 1.865 21.435 -2.588 1.00 72.00 H new ATOM 0 HA TYR A 8 3.591 22.151 -4.757 1.00 3.53 H new ATOM 0 HB2 TYR A 8 2.500 23.372 -2.267 1.00 74.04 H new ATOM 0 HB3 TYR A 8 4.038 24.012 -2.809 1.00 74.04 H new ATOM 0 HD1 TYR A 8 0.524 24.243 -3.183 1.00 12.54 H new ATOM 0 HD2 TYR A 8 4.151 24.660 -5.381 1.00 10.45 H new ATOM 0 HE1 TYR A 8 -0.640 25.635 -4.836 1.00 43.24 H new ATOM 0 HE2 TYR A 8 2.990 26.057 -7.033 1.00 31.13 H new ATOM 0 HH TYR A 8 1.086 26.986 -7.656 1.00 41.15 H new ATOM 121 N ILE A 9 5.769 21.249 -4.006 1.00 23.20 N ATOM 122 CA ILE A 9 7.110 20.834 -3.610 1.00 33.42 C ATOM 123 C ILE A 9 7.909 22.009 -3.058 1.00 11.44 C ATOM 124 O ILE A 9 7.719 23.152 -3.473 1.00 25.41 O ATOM 125 CB ILE A 9 7.880 20.215 -4.791 1.00 34.14 C ATOM 126 CG1 ILE A 9 9.154 19.529 -4.295 1.00 53.31 C ATOM 127 CG2 ILE A 9 8.213 21.282 -5.824 1.00 65.13 C ATOM 128 CD1 ILE A 9 9.953 18.869 -5.397 1.00 31.21 C ATOM 0 H ILE A 9 5.575 21.153 -5.003 1.00 23.20 H new ATOM 0 HA ILE A 9 6.989 20.081 -2.831 1.00 33.42 H new ATOM 0 HB ILE A 9 7.247 19.464 -5.264 1.00 34.14 H new ATOM 0 HG12 ILE A 9 9.782 20.265 -3.793 1.00 53.31 H new ATOM 0 HG13 ILE A 9 8.887 18.778 -3.551 1.00 53.31 H new ATOM 0 HG21 ILE A 9 8.757 20.829 -6.653 1.00 65.13 H new ATOM 0 HG22 ILE A 9 7.291 21.728 -6.196 1.00 65.13 H new ATOM 0 HG23 ILE A 9 8.830 22.054 -5.364 1.00 65.13 H new ATOM 0 HD11 ILE A 9 10.842 18.403 -4.973 1.00 31.21 H new ATOM 0 HD12 ILE A 9 9.342 18.109 -5.884 1.00 31.21 H new ATOM 0 HD13 ILE A 9 10.251 19.619 -6.130 1.00 31.21 H new ATOM 140 N ALA A 10 8.805 21.721 -2.120 1.00 23.32 N ATOM 141 CA ALA A 10 9.636 22.753 -1.513 1.00 32.12 C ATOM 142 C ALA A 10 11.019 22.211 -1.167 1.00 53.24 C ATOM 143 O ALA A 10 11.149 21.107 -0.641 1.00 73.00 O ATOM 144 CB ALA A 10 8.960 23.311 -0.270 1.00 34.32 C ATOM 0 H ALA A 10 8.974 20.780 -1.764 1.00 23.32 H new ATOM 0 HA ALA A 10 9.761 23.558 -2.238 1.00 32.12 H new ATOM 0 HB1 ALA A 10 9.592 24.081 0.173 1.00 34.32 H new ATOM 0 HB2 ALA A 10 7.998 23.744 -0.543 1.00 34.32 H new ATOM 0 HB3 ALA A 10 8.806 22.509 0.451 1.00 34.32 H new ATOM 150 N GLN A 11 12.049 22.996 -1.469 1.00 45.11 N ATOM 151 CA GLN A 11 13.422 22.594 -1.191 1.00 42.22 C ATOM 152 C GLN A 11 13.573 22.135 0.256 1.00 4.13 C ATOM 153 O GLN A 11 12.782 22.488 1.131 1.00 10.31 O ATOM 154 CB GLN A 11 14.383 23.750 -1.474 1.00 62.51 C ATOM 155 CG GLN A 11 13.891 25.090 -0.952 1.00 14.52 C ATOM 156 CD GLN A 11 14.937 26.181 -1.067 1.00 21.55 C ATOM 157 OE1 GLN A 11 15.786 26.338 -0.188 1.00 41.05 O ATOM 158 NE2 GLN A 11 14.884 26.941 -2.154 1.00 51.20 N ATOM 0 H GLN A 11 11.958 23.913 -1.906 1.00 45.11 H new ATOM 0 HA GLN A 11 13.668 21.758 -1.846 1.00 42.22 H new ATOM 0 HB2 GLN A 11 15.350 23.527 -1.023 1.00 62.51 H new ATOM 0 HB3 GLN A 11 14.542 23.824 -2.550 1.00 62.51 H new ATOM 0 HG2 GLN A 11 13.000 25.386 -1.506 1.00 14.52 H new ATOM 0 HG3 GLN A 11 13.596 24.983 0.092 1.00 14.52 H new ATOM 0 HE21 GLN A 11 14.164 26.776 -2.857 1.00 51.20 H new ATOM 0 HE22 GLN A 11 15.564 27.690 -2.286 1.00 51.20 H new ATOM 167 N PRO A 12 14.613 21.327 0.515 1.00 25.12 N ATOM 168 CA PRO A 12 14.891 20.802 1.856 1.00 33.44 C ATOM 169 C PRO A 12 15.368 21.887 2.816 1.00 51.53 C ATOM 170 O PRO A 12 15.481 21.658 4.021 1.00 15.13 O ATOM 171 CB PRO A 12 16.003 19.778 1.612 1.00 64.03 C ATOM 172 CG PRO A 12 16.672 20.237 0.363 1.00 75.42 C ATOM 173 CD PRO A 12 15.595 20.864 -0.478 1.00 64.31 C ATOM 0 HA PRO A 12 14.000 20.382 2.322 1.00 33.44 H new ATOM 0 HB2 PRO A 12 16.703 19.746 2.447 1.00 64.03 H new ATOM 0 HB3 PRO A 12 15.598 18.773 1.498 1.00 64.03 H new ATOM 0 HG2 PRO A 12 17.462 20.955 0.585 1.00 75.42 H new ATOM 0 HG3 PRO A 12 17.138 19.402 -0.159 1.00 75.42 H new ATOM 0 HD2 PRO A 12 15.982 21.689 -1.076 1.00 64.31 H new ATOM 0 HD3 PRO A 12 15.157 20.146 -1.171 1.00 64.31 H new ATOM 181 N HIS A 13 15.645 23.069 2.275 1.00 20.30 N ATOM 182 CA HIS A 13 16.109 24.190 3.085 1.00 41.11 C ATOM 183 C HIS A 13 14.942 25.086 3.491 1.00 63.24 C ATOM 184 O HIS A 13 15.093 26.301 3.610 1.00 43.00 O ATOM 185 CB HIS A 13 17.149 25.005 2.315 1.00 74.54 C ATOM 186 CG HIS A 13 18.295 25.466 3.163 1.00 62.11 C ATOM 187 ND1 HIS A 13 18.498 26.788 3.501 1.00 54.22 N ATOM 188 CD2 HIS A 13 19.301 24.772 3.745 1.00 11.51 C ATOM 189 CE1 HIS A 13 19.580 26.887 4.251 1.00 12.20 C ATOM 190 NE2 HIS A 13 20.086 25.678 4.415 1.00 72.22 N ATOM 0 H HIS A 13 15.556 23.275 1.280 1.00 20.30 H new ATOM 0 HA HIS A 13 16.568 23.789 3.989 1.00 41.11 H new ATOM 0 HB2 HIS A 13 17.535 24.402 1.493 1.00 74.54 H new ATOM 0 HB3 HIS A 13 16.663 25.874 1.872 1.00 74.54 H new ATOM 0 HD2 HIS A 13 19.457 23.705 3.692 1.00 11.51 H new ATOM 0 HE1 HIS A 13 19.983 27.801 4.661 1.00 12.20 H new ATOM 0 HE2 HIS A 13 20.924 25.454 4.952 1.00 72.22 H new ATOM 198 N ASN A 14 13.780 24.477 3.702 1.00 44.24 N ATOM 199 CA ASN A 14 12.589 25.219 4.094 1.00 10.33 C ATOM 200 C ASN A 14 12.360 26.410 3.168 1.00 72.31 C ATOM 201 O ASN A 14 12.587 27.559 3.549 1.00 70.12 O ATOM 202 CB ASN A 14 12.714 25.701 5.541 1.00 64.32 C ATOM 203 CG ASN A 14 11.381 26.117 6.130 1.00 42.10 C ATOM 204 OD1 ASN A 14 11.248 27.208 6.685 1.00 31.52 O ATOM 205 ND2 ASN A 14 10.384 25.246 6.011 1.00 73.01 N ATOM 0 H ASN A 14 13.638 23.471 3.608 1.00 44.24 H new ATOM 0 HA ASN A 14 11.733 24.549 4.014 1.00 10.33 H new ATOM 0 HB2 ASN A 14 13.145 24.906 6.150 1.00 64.32 H new ATOM 0 HB3 ASN A 14 13.405 26.543 5.582 1.00 64.32 H new ATOM 0 HD21 ASN A 14 9.463 25.470 6.388 1.00 73.01 H new ATOM 0 HD22 ASN A 14 10.540 24.353 5.543 1.00 73.01 H new ATOM 212 N CYS A 15 11.909 26.128 1.950 1.00 23.22 N ATOM 213 CA CYS A 15 11.649 27.174 0.969 1.00 52.52 C ATOM 214 C CYS A 15 10.987 26.598 -0.279 1.00 64.23 C ATOM 215 O CYS A 15 10.971 25.384 -0.482 1.00 41.43 O ATOM 216 CB CYS A 15 12.953 27.880 0.588 1.00 4.23 C ATOM 217 SG CYS A 15 12.989 29.652 1.008 1.00 14.13 S ATOM 0 H CYS A 15 11.716 25.183 1.619 1.00 23.22 H new ATOM 0 HA CYS A 15 10.969 27.898 1.418 1.00 52.52 H new ATOM 0 HB2 CYS A 15 13.783 27.382 1.089 1.00 4.23 H new ATOM 0 HB3 CYS A 15 13.114 27.768 -0.484 1.00 4.23 H new ATOM 0 HG CYS A 15 14.131 30.160 0.650 1.00 14.13 H new ATOM 222 N VAL A 16 10.440 27.477 -1.112 1.00 5.22 N ATOM 223 CA VAL A 16 9.777 27.057 -2.341 1.00 34.21 C ATOM 224 C VAL A 16 10.767 26.966 -3.496 1.00 23.20 C ATOM 225 O VAL A 16 11.538 27.894 -3.741 1.00 3.23 O ATOM 226 CB VAL A 16 8.643 28.025 -2.726 1.00 4.24 C ATOM 227 CG1 VAL A 16 7.517 27.961 -1.706 1.00 44.15 C ATOM 228 CG2 VAL A 16 9.176 29.444 -2.856 1.00 65.42 C ATOM 0 H VAL A 16 10.443 28.485 -0.958 1.00 5.22 H new ATOM 0 HA VAL A 16 9.354 26.071 -2.151 1.00 34.21 H new ATOM 0 HB VAL A 16 8.242 27.722 -3.693 1.00 4.24 H new ATOM 0 HG11 VAL A 16 6.725 28.652 -1.995 1.00 44.15 H new ATOM 0 HG12 VAL A 16 7.118 26.947 -1.667 1.00 44.15 H new ATOM 0 HG13 VAL A 16 7.900 28.238 -0.724 1.00 44.15 H new ATOM 0 HG21 VAL A 16 8.361 30.115 -3.129 1.00 65.42 H new ATOM 0 HG22 VAL A 16 9.604 29.760 -1.905 1.00 65.42 H new ATOM 0 HG23 VAL A 16 9.945 29.475 -3.628 1.00 65.42 H new ATOM 238 N TYR A 17 10.741 25.842 -4.203 1.00 10.42 N ATOM 239 CA TYR A 17 11.638 25.628 -5.332 1.00 71.41 C ATOM 240 C TYR A 17 11.468 26.725 -6.379 1.00 4.35 C ATOM 241 O TYR A 17 10.520 26.710 -7.163 1.00 21.23 O ATOM 242 CB TYR A 17 11.378 24.260 -5.966 1.00 51.22 C ATOM 243 CG TYR A 17 12.259 23.161 -5.415 1.00 65.15 C ATOM 244 CD1 TYR A 17 13.619 23.125 -5.698 1.00 72.50 C ATOM 245 CD2 TYR A 17 11.731 22.158 -4.611 1.00 33.23 C ATOM 246 CE1 TYR A 17 14.426 22.122 -5.198 1.00 22.34 C ATOM 247 CE2 TYR A 17 12.532 21.152 -4.105 1.00 33.02 C ATOM 248 CZ TYR A 17 13.878 21.138 -4.401 1.00 74.11 C ATOM 249 OH TYR A 17 14.679 20.138 -3.900 1.00 13.03 O ATOM 0 H TYR A 17 10.108 25.065 -4.014 1.00 10.42 H new ATOM 0 HA TYR A 17 12.662 25.660 -4.960 1.00 71.41 H new ATOM 0 HB2 TYR A 17 10.334 23.989 -5.811 1.00 51.22 H new ATOM 0 HB3 TYR A 17 11.532 24.332 -7.043 1.00 51.22 H new ATOM 0 HD1 TYR A 17 14.052 23.895 -6.320 1.00 72.50 H new ATOM 0 HD2 TYR A 17 10.677 22.165 -4.378 1.00 33.23 H new ATOM 0 HE1 TYR A 17 15.481 22.108 -5.430 1.00 22.34 H new ATOM 0 HE2 TYR A 17 12.105 20.381 -3.481 1.00 33.02 H new ATOM 0 HH TYR A 17 14.207 19.671 -3.179 1.00 13.03 H new ATOM 259 N HIS A 18 12.396 27.677 -6.384 1.00 2.15 N ATOM 260 CA HIS A 18 12.352 28.784 -7.334 1.00 25.13 C ATOM 261 C HIS A 18 12.720 28.309 -8.737 1.00 34.34 C ATOM 262 O HIS A 18 13.886 28.042 -9.027 1.00 5.11 O ATOM 263 CB HIS A 18 13.299 29.900 -6.895 1.00 63.44 C ATOM 264 CG HIS A 18 13.407 31.018 -7.886 1.00 32.20 C ATOM 265 ND1 HIS A 18 12.476 32.030 -7.982 1.00 31.11 N ATOM 266 CD2 HIS A 18 14.346 31.281 -8.825 1.00 35.42 C ATOM 267 CE1 HIS A 18 12.836 32.866 -8.940 1.00 22.43 C ATOM 268 NE2 HIS A 18 13.967 32.435 -9.467 1.00 54.14 N ATOM 0 H HIS A 18 13.187 27.704 -5.741 1.00 2.15 H new ATOM 0 HA HIS A 18 11.334 29.172 -7.356 1.00 25.13 H new ATOM 0 HB2 HIS A 18 12.956 30.302 -5.942 1.00 63.44 H new ATOM 0 HB3 HIS A 18 14.290 29.479 -6.725 1.00 63.44 H new ATOM 0 HD2 HIS A 18 15.228 30.693 -9.031 1.00 35.42 H new ATOM 0 HE1 HIS A 18 12.296 33.752 -9.241 1.00 22.43 H new ATOM 0 HE2 HIS A 18 14.477 32.885 -10.227 1.00 54.14 H new ATOM 276 N CYS A 19 11.717 28.206 -9.603 1.00 2.52 N ATOM 277 CA CYS A 19 11.934 27.765 -10.976 1.00 24.10 C ATOM 278 C CYS A 19 11.815 28.932 -11.949 1.00 23.20 C ATOM 279 O CYS A 19 10.933 29.783 -11.811 1.00 71.55 O ATOM 280 CB CYS A 19 10.928 26.672 -11.346 1.00 20.25 C ATOM 281 SG CYS A 19 9.196 27.234 -11.369 1.00 31.33 S ATOM 0 H CYS A 19 10.746 28.422 -9.378 1.00 2.52 H new ATOM 0 HA CYS A 19 12.944 27.360 -11.046 1.00 24.10 H new ATOM 0 HB2 CYS A 19 11.183 26.276 -12.329 1.00 20.25 H new ATOM 0 HB3 CYS A 19 11.023 25.850 -10.636 1.00 20.25 H new ATOM 286 N PHE A 20 12.707 28.969 -12.934 1.00 1.22 N ATOM 287 CA PHE A 20 12.702 30.034 -13.930 1.00 62.03 C ATOM 288 C PHE A 20 11.451 29.958 -14.801 1.00 32.04 C ATOM 289 O PHE A 20 10.832 30.978 -15.106 1.00 51.42 O ATOM 290 CB PHE A 20 13.953 29.945 -14.808 1.00 3.44 C ATOM 291 CG PHE A 20 15.231 30.183 -14.055 1.00 32.03 C ATOM 292 CD1 PHE A 20 15.397 31.326 -13.290 1.00 33.41 C ATOM 293 CD2 PHE A 20 16.265 29.263 -14.111 1.00 62.53 C ATOM 294 CE1 PHE A 20 16.573 31.547 -12.598 1.00 64.35 C ATOM 295 CE2 PHE A 20 17.442 29.478 -13.420 1.00 62.42 C ATOM 296 CZ PHE A 20 17.596 30.621 -12.661 1.00 23.52 C ATOM 0 H PHE A 20 13.442 28.274 -13.064 1.00 1.22 H new ATOM 0 HA PHE A 20 12.701 30.989 -13.405 1.00 62.03 H new ATOM 0 HB2 PHE A 20 13.992 28.960 -15.272 1.00 3.44 H new ATOM 0 HB3 PHE A 20 13.874 30.674 -15.614 1.00 3.44 H new ATOM 0 HD1 PHE A 20 14.599 32.052 -13.234 1.00 33.41 H new ATOM 0 HD2 PHE A 20 16.150 28.367 -14.702 1.00 62.53 H new ATOM 0 HE1 PHE A 20 16.692 32.444 -12.008 1.00 64.35 H new ATOM 0 HE2 PHE A 20 18.241 28.753 -13.474 1.00 62.42 H new ATOM 0 HZ PHE A 20 18.514 30.791 -12.118 1.00 23.52 H new ATOM 306 N ARG A 21 11.085 28.743 -15.197 1.00 72.23 N ATOM 307 CA ARG A 21 9.909 28.534 -16.033 1.00 64.43 C ATOM 308 C ARG A 21 9.325 27.142 -15.812 1.00 41.34 C ATOM 309 O ARG A 21 9.957 26.284 -15.194 1.00 12.13 O ATOM 310 CB ARG A 21 10.267 28.720 -17.509 1.00 13.25 C ATOM 311 CG ARG A 21 11.514 27.963 -17.933 1.00 71.02 C ATOM 312 CD ARG A 21 11.731 28.043 -19.436 1.00 12.14 C ATOM 313 NE ARG A 21 12.915 27.301 -19.859 1.00 75.33 N ATOM 314 CZ ARG A 21 13.418 27.356 -21.087 1.00 53.01 C ATOM 315 NH1 ARG A 21 12.843 28.116 -22.009 1.00 53.34 N1+ ATOM 316 NH2 ARG A 21 14.499 26.650 -21.395 1.00 72.12 N ATOM 0 H ARG A 21 11.586 27.889 -14.952 1.00 72.23 H new ATOM 0 HA ARG A 21 9.158 29.273 -15.752 1.00 64.43 H new ATOM 0 HB2 ARG A 21 9.427 28.392 -18.122 1.00 13.25 H new ATOM 0 HB3 ARG A 21 10.412 29.782 -17.708 1.00 13.25 H new ATOM 0 HG2 ARG A 21 12.382 28.372 -17.417 1.00 71.02 H new ATOM 0 HG3 ARG A 21 11.427 26.919 -17.632 1.00 71.02 H new ATOM 0 HD2 ARG A 21 10.854 27.650 -19.950 1.00 12.14 H new ATOM 0 HD3 ARG A 21 11.833 29.087 -19.732 1.00 12.14 H new ATOM 0 HE ARG A 21 13.382 26.707 -19.173 1.00 75.33 H new ATOM 0 HH11 ARG A 21 12.012 28.660 -21.776 1.00 53.34 H new ATOM 0 HH12 ARG A 21 13.231 28.156 -22.951 1.00 53.34 H new ATOM 0 HH21 ARG A 21 14.944 26.065 -20.688 1.00 72.12 H new ATOM 0 HH22 ARG A 21 14.884 26.693 -22.338 1.00 72.12 H new ATOM 330 N ASP A 22 8.116 26.927 -16.318 1.00 32.34 N ATOM 331 CA ASP A 22 7.446 25.639 -16.177 1.00 53.30 C ATOM 332 C ASP A 22 8.352 24.502 -16.638 1.00 14.34 C ATOM 333 O ASP A 22 8.338 23.412 -16.067 1.00 45.40 O ATOM 334 CB ASP A 22 6.143 25.627 -16.977 1.00 24.22 C ATOM 335 CG ASP A 22 5.131 26.625 -16.450 1.00 74.52 C ATOM 336 OD1 ASP A 22 5.323 27.839 -16.673 1.00 72.24 O ATOM 337 OD2 ASP A 22 4.146 26.192 -15.815 1.00 53.43 O1- ATOM 0 H ASP A 22 7.580 27.628 -16.830 1.00 32.34 H new ATOM 0 HA ASP A 22 7.216 25.491 -15.122 1.00 53.30 H new ATOM 0 HB2 ASP A 22 6.359 25.851 -18.022 1.00 24.22 H new ATOM 0 HB3 ASP A 22 5.711 24.627 -16.948 1.00 24.22 H new ATOM 342 N SER A 23 9.138 24.763 -17.678 1.00 23.20 N ATOM 343 CA SER A 23 10.047 23.761 -18.220 1.00 72.40 C ATOM 344 C SER A 23 11.011 23.263 -17.147 1.00 44.53 C ATOM 345 O SER A 23 11.367 22.085 -17.115 1.00 32.24 O ATOM 346 CB SER A 23 10.833 24.338 -19.399 1.00 11.41 C ATOM 347 OG SER A 23 10.010 24.468 -20.545 1.00 23.33 O ATOM 0 H SER A 23 9.163 25.661 -18.162 1.00 23.20 H new ATOM 0 HA SER A 23 9.451 22.917 -18.568 1.00 72.40 H new ATOM 0 HB2 SER A 23 11.240 25.312 -19.127 1.00 11.41 H new ATOM 0 HB3 SER A 23 11.680 23.691 -19.627 1.00 11.41 H new ATOM 0 HG SER A 23 10.535 24.840 -21.284 1.00 23.33 H new ATOM 353 N TYR A 24 11.429 24.169 -16.271 1.00 12.22 N ATOM 354 CA TYR A 24 12.352 23.825 -15.197 1.00 20.13 C ATOM 355 C TYR A 24 11.694 22.886 -14.191 1.00 30.23 C ATOM 356 O TYR A 24 12.169 21.776 -13.955 1.00 61.42 O ATOM 357 CB TYR A 24 12.839 25.091 -14.488 1.00 13.24 C ATOM 358 CG TYR A 24 13.911 24.832 -13.454 1.00 23.53 C ATOM 359 CD1 TYR A 24 13.579 24.481 -12.152 1.00 4.30 C ATOM 360 CD2 TYR A 24 15.258 24.937 -13.781 1.00 64.34 C ATOM 361 CE1 TYR A 24 14.556 24.245 -11.204 1.00 2.04 C ATOM 362 CE2 TYR A 24 16.242 24.701 -12.841 1.00 2.14 C ATOM 363 CZ TYR A 24 15.886 24.356 -11.553 1.00 35.33 C ATOM 364 OH TYR A 24 16.862 24.120 -10.613 1.00 25.32 O ATOM 0 H TYR A 24 11.143 25.148 -16.284 1.00 12.22 H new ATOM 0 HA TYR A 24 13.207 23.313 -15.639 1.00 20.13 H new ATOM 0 HB2 TYR A 24 13.224 25.788 -15.232 1.00 13.24 H new ATOM 0 HB3 TYR A 24 11.991 25.576 -14.006 1.00 13.24 H new ATOM 0 HD1 TYR A 24 12.539 24.391 -11.876 1.00 4.30 H new ATOM 0 HD2 TYR A 24 15.540 25.208 -14.788 1.00 64.34 H new ATOM 0 HE1 TYR A 24 14.280 23.975 -10.195 1.00 2.04 H new ATOM 0 HE2 TYR A 24 17.284 24.786 -13.112 1.00 2.14 H new ATOM 0 HH TYR A 24 17.745 24.239 -11.021 1.00 25.32 H new ATOM 374 N CYS A 25 10.594 23.342 -13.600 1.00 2.20 N ATOM 375 CA CYS A 25 9.867 22.544 -12.618 1.00 1.24 C ATOM 376 C CYS A 25 9.399 21.226 -13.228 1.00 44.44 C ATOM 377 O CYS A 25 9.348 20.200 -12.550 1.00 64.14 O ATOM 378 CB CYS A 25 8.665 23.327 -12.085 1.00 55.10 C ATOM 379 SG CYS A 25 7.560 22.352 -11.014 1.00 3.34 S ATOM 0 H CYS A 25 10.187 24.259 -13.784 1.00 2.20 H new ATOM 0 HA CYS A 25 10.544 22.322 -11.793 1.00 1.24 H new ATOM 0 HB2 CYS A 25 9.026 24.191 -11.527 1.00 55.10 H new ATOM 0 HB3 CYS A 25 8.091 23.710 -12.929 1.00 55.10 H new ATOM 384 N ASN A 26 9.058 21.262 -14.512 1.00 22.11 N ATOM 385 CA ASN A 26 8.594 20.071 -15.214 1.00 51.12 C ATOM 386 C ASN A 26 9.616 18.942 -15.104 1.00 34.54 C ATOM 387 O ASN A 26 9.302 17.851 -14.627 1.00 70.34 O ATOM 388 CB ASN A 26 8.328 20.391 -16.685 1.00 71.33 C ATOM 389 CG ASN A 26 7.780 19.198 -17.447 1.00 10.33 C ATOM 390 OD1 ASN A 26 6.576 19.103 -17.689 1.00 1.52 O ATOM 391 ND2 ASN A 26 8.664 18.284 -17.827 1.00 31.15 N ATOM 0 H ASN A 26 9.094 22.103 -15.088 1.00 22.11 H new ATOM 0 HA ASN A 26 7.665 19.744 -14.747 1.00 51.12 H new ATOM 0 HB2 ASN A 26 7.621 21.218 -16.752 1.00 71.33 H new ATOM 0 HB3 ASN A 26 9.253 20.725 -17.155 1.00 71.33 H new ATOM 0 HD21 ASN A 26 8.356 17.460 -18.343 1.00 31.15 H new ATOM 0 HD22 ASN A 26 9.652 18.406 -17.604 1.00 31.15 H new ATOM 398 N ASP A 27 10.838 19.213 -15.547 1.00 73.45 N ATOM 399 CA ASP A 27 11.907 18.222 -15.497 1.00 23.42 C ATOM 400 C ASP A 27 12.405 18.032 -14.069 1.00 71.33 C ATOM 401 O ASP A 27 12.740 16.920 -13.660 1.00 41.22 O ATOM 402 CB ASP A 27 13.064 18.644 -16.403 1.00 52.13 C ATOM 403 CG ASP A 27 13.728 17.463 -17.085 1.00 4.11 C ATOM 404 OD1 ASP A 27 13.790 17.456 -18.331 1.00 74.13 O ATOM 405 OD2 ASP A 27 14.182 16.545 -16.371 1.00 31.31 O1- ATOM 0 H ASP A 27 11.114 20.111 -15.945 1.00 73.45 H new ATOM 0 HA ASP A 27 11.506 17.272 -15.851 1.00 23.42 H new ATOM 0 HB2 ASP A 27 12.695 19.336 -17.160 1.00 52.13 H new ATOM 0 HB3 ASP A 27 13.805 19.183 -15.813 1.00 52.13 H new ATOM 410 N LEU A 28 12.453 19.124 -13.314 1.00 23.52 N ATOM 411 CA LEU A 28 12.912 19.077 -11.930 1.00 55.10 C ATOM 412 C LEU A 28 12.085 18.089 -11.114 1.00 23.14 C ATOM 413 O LEU A 28 12.598 17.431 -10.210 1.00 42.44 O ATOM 414 CB LEU A 28 12.832 20.469 -11.299 1.00 32.10 C ATOM 415 CG LEU A 28 12.800 20.512 -9.771 1.00 52.54 C ATOM 416 CD1 LEU A 28 14.010 19.796 -9.191 1.00 54.24 C ATOM 417 CD2 LEU A 28 12.744 21.951 -9.279 1.00 72.21 C ATOM 0 H LEU A 28 12.180 20.052 -13.637 1.00 23.52 H new ATOM 0 HA LEU A 28 13.949 18.742 -11.928 1.00 55.10 H new ATOM 0 HB2 LEU A 28 13.688 21.051 -11.641 1.00 32.10 H new ATOM 0 HB3 LEU A 28 11.938 20.966 -11.675 1.00 32.10 H new ATOM 0 HG LEU A 28 11.901 19.997 -9.431 1.00 52.54 H new ATOM 0 HD11 LEU A 28 13.970 19.837 -8.103 1.00 54.24 H new ATOM 0 HD12 LEU A 28 14.007 18.755 -9.515 1.00 54.24 H new ATOM 0 HD13 LEU A 28 14.922 20.282 -9.539 1.00 54.24 H new ATOM 0 HD21 LEU A 28 12.722 21.962 -8.189 1.00 72.21 H new ATOM 0 HD22 LEU A 28 13.624 22.490 -9.630 1.00 72.21 H new ATOM 0 HD23 LEU A 28 11.846 22.433 -9.665 1.00 72.21 H new ATOM 429 N CYS A 29 10.800 17.988 -11.442 1.00 51.22 N ATOM 430 CA CYS A 29 9.901 17.079 -10.742 1.00 63.43 C ATOM 431 C CYS A 29 10.208 15.628 -11.100 1.00 20.21 C ATOM 432 O CYS A 29 10.116 14.737 -10.255 1.00 33.23 O ATOM 433 CB CYS A 29 8.446 17.403 -11.085 1.00 20.01 C ATOM 434 SG CYS A 29 7.779 18.853 -10.207 1.00 33.41 S ATOM 0 H CYS A 29 10.359 18.525 -12.189 1.00 51.22 H new ATOM 0 HA CYS A 29 10.053 17.211 -9.671 1.00 63.43 H new ATOM 0 HB2 CYS A 29 8.367 17.574 -12.159 1.00 20.01 H new ATOM 0 HB3 CYS A 29 7.828 16.536 -10.854 1.00 20.01 H new ATOM 439 N ILE A 30 10.574 15.399 -12.356 1.00 12.34 N ATOM 440 CA ILE A 30 10.896 14.057 -12.825 1.00 45.22 C ATOM 441 C ILE A 30 12.040 13.453 -12.017 1.00 64.52 C ATOM 442 O ILE A 30 12.019 12.269 -11.678 1.00 13.44 O ATOM 443 CB ILE A 30 11.282 14.059 -14.316 1.00 64.42 C ATOM 444 CG1 ILE A 30 10.168 14.693 -15.152 1.00 10.24 C ATOM 445 CG2 ILE A 30 11.565 12.642 -14.791 1.00 54.53 C ATOM 446 CD1 ILE A 30 10.564 14.953 -16.588 1.00 15.13 C ATOM 0 H ILE A 30 10.655 16.125 -13.068 1.00 12.34 H new ATOM 0 HA ILE A 30 9.999 13.452 -12.691 1.00 45.22 H new ATOM 0 HB ILE A 30 12.188 14.652 -14.441 1.00 64.42 H new ATOM 0 HG12 ILE A 30 9.296 14.039 -15.137 1.00 10.24 H new ATOM 0 HG13 ILE A 30 9.869 15.634 -14.690 1.00 10.24 H new ATOM 0 HG21 ILE A 30 11.836 12.659 -15.847 1.00 54.53 H new ATOM 0 HG22 ILE A 30 12.387 12.221 -14.212 1.00 54.53 H new ATOM 0 HG23 ILE A 30 10.675 12.028 -14.655 1.00 54.53 H new ATOM 0 HD11 ILE A 30 9.726 15.403 -17.121 1.00 15.13 H new ATOM 0 HD12 ILE A 30 11.417 15.632 -16.613 1.00 15.13 H new ATOM 0 HD13 ILE A 30 10.835 14.012 -17.067 1.00 15.13 H new ATOM 458 N LYS A 31 13.039 14.273 -11.710 1.00 23.12 N ATOM 459 CA LYS A 31 14.191 13.823 -10.939 1.00 75.12 C ATOM 460 C LYS A 31 13.767 13.355 -9.550 1.00 3.30 C ATOM 461 O LYS A 31 14.260 12.344 -9.047 1.00 63.15 O ATOM 462 CB LYS A 31 15.221 14.947 -10.817 1.00 61.44 C ATOM 463 CG LYS A 31 16.556 14.492 -10.253 1.00 15.25 C ATOM 464 CD LYS A 31 17.721 15.065 -11.042 1.00 20.24 C ATOM 465 CE LYS A 31 19.041 14.859 -10.316 1.00 64.52 C ATOM 466 NZ LYS A 31 20.208 15.149 -11.195 1.00 24.12 N1+ ATOM 0 H LYS A 31 13.074 15.255 -11.984 1.00 23.12 H new ATOM 0 HA LYS A 31 14.642 12.982 -11.465 1.00 75.12 H new ATOM 0 HB2 LYS A 31 15.383 15.388 -11.801 1.00 61.44 H new ATOM 0 HB3 LYS A 31 14.815 15.732 -10.179 1.00 61.44 H new ATOM 0 HG2 LYS A 31 16.635 14.800 -9.210 1.00 15.25 H new ATOM 0 HG3 LYS A 31 16.606 13.403 -10.268 1.00 15.25 H new ATOM 0 HD2 LYS A 31 17.766 14.591 -12.022 1.00 20.24 H new ATOM 0 HD3 LYS A 31 17.559 16.130 -11.210 1.00 20.24 H new ATOM 0 HE2 LYS A 31 19.078 15.505 -9.439 1.00 64.52 H new ATOM 0 HE3 LYS A 31 19.102 13.831 -9.958 1.00 64.52 H new ATOM 0 HZ1 LYS A 31 21.089 14.997 -10.664 1.00 24.12 H new ATOM 0 HZ2 LYS A 31 20.187 14.516 -12.020 1.00 24.12 H new ATOM 0 HZ3 LYS A 31 20.164 16.137 -11.516 1.00 24.12 H new ATOM 480 N HIS A 32 12.850 14.095 -8.936 1.00 44.41 N ATOM 481 CA HIS A 32 12.359 13.755 -7.605 1.00 31.42 C ATOM 482 C HIS A 32 11.544 12.465 -7.641 1.00 3.24 C ATOM 483 O HIS A 32 11.501 11.719 -6.663 1.00 61.32 O ATOM 484 CB HIS A 32 11.508 14.895 -7.046 1.00 45.40 C ATOM 485 CG HIS A 32 12.311 16.067 -6.574 1.00 73.41 C ATOM 486 ND1 HIS A 32 12.175 16.616 -5.316 1.00 51.01 N ATOM 487 CD2 HIS A 32 13.266 16.794 -7.200 1.00 34.41 C ATOM 488 CE1 HIS A 32 13.010 17.632 -5.189 1.00 32.10 C ATOM 489 NE2 HIS A 32 13.685 17.760 -6.317 1.00 13.13 N ATOM 0 H HIS A 32 12.432 14.934 -9.338 1.00 44.41 H new ATOM 0 HA HIS A 32 13.220 13.602 -6.954 1.00 31.42 H new ATOM 0 HB2 HIS A 32 10.812 15.229 -7.816 1.00 45.40 H new ATOM 0 HB3 HIS A 32 10.910 14.518 -6.217 1.00 45.40 H new ATOM 0 HD2 HIS A 32 13.630 16.643 -8.205 1.00 34.41 H new ATOM 0 HE1 HIS A 32 13.122 18.252 -4.312 1.00 32.10 H new ATOM 0 HE2 HIS A 32 14.401 18.462 -6.503 1.00 13.13 H new ATOM 497 N GLY A 33 10.898 12.209 -8.775 1.00 33.31 N ATOM 498 CA GLY A 33 10.093 11.011 -8.916 1.00 61.22 C ATOM 499 C GLY A 33 8.630 11.321 -9.161 1.00 53.41 C ATOM 500 O GLY A 33 7.750 10.571 -8.739 1.00 65.43 O ATOM 0 H GLY A 33 10.918 12.811 -9.598 1.00 33.31 H new ATOM 0 HA2 GLY A 33 10.478 10.414 -9.742 1.00 61.22 H new ATOM 0 HA3 GLY A 33 10.187 10.406 -8.014 1.00 61.22 H new ATOM 504 N ALA A 34 8.368 12.430 -9.845 1.00 30.25 N ATOM 505 CA ALA A 34 7.001 12.837 -10.145 1.00 10.41 C ATOM 506 C ALA A 34 6.702 12.699 -11.634 1.00 5.44 C ATOM 507 O ALA A 34 7.615 12.591 -12.452 1.00 62.42 O ATOM 508 CB ALA A 34 6.764 14.269 -9.689 1.00 71.43 C ATOM 0 H ALA A 34 9.084 13.062 -10.202 1.00 30.25 H new ATOM 0 HA ALA A 34 6.325 12.177 -9.602 1.00 10.41 H new ATOM 0 HB1 ALA A 34 5.739 14.559 -9.920 1.00 71.43 H new ATOM 0 HB2 ALA A 34 6.928 14.340 -8.614 1.00 71.43 H new ATOM 0 HB3 ALA A 34 7.455 14.935 -10.207 1.00 71.43 H new ATOM 514 N GLU A 35 5.417 12.701 -11.978 1.00 44.45 N ATOM 515 CA GLU A 35 4.999 12.573 -13.369 1.00 40.10 C ATOM 516 C GLU A 35 5.425 13.794 -14.179 1.00 65.31 C ATOM 517 O GLU A 35 6.003 13.666 -15.259 1.00 72.03 O ATOM 518 CB GLU A 35 3.482 12.395 -13.455 1.00 4.44 C ATOM 519 CG GLU A 35 3.059 11.044 -14.008 1.00 71.32 C ATOM 520 CD GLU A 35 1.553 10.911 -14.132 1.00 53.52 C ATOM 521 OE1 GLU A 35 1.074 9.777 -14.343 1.00 70.20 O ATOM 522 OE2 GLU A 35 0.854 11.940 -14.018 1.00 34.44 O1- ATOM 0 H GLU A 35 4.649 12.790 -11.313 1.00 44.45 H new ATOM 0 HA GLU A 35 5.485 11.692 -13.788 1.00 40.10 H new ATOM 0 HB2 GLU A 35 3.053 12.522 -12.461 1.00 4.44 H new ATOM 0 HB3 GLU A 35 3.067 13.182 -14.085 1.00 4.44 H new ATOM 0 HG2 GLU A 35 3.515 10.897 -14.987 1.00 71.32 H new ATOM 0 HG3 GLU A 35 3.438 10.255 -13.358 1.00 71.32 H new ATOM 529 N SER A 36 5.134 14.979 -13.651 1.00 34.42 N ATOM 530 CA SER A 36 5.481 16.224 -14.325 1.00 13.32 C ATOM 531 C SER A 36 5.516 17.386 -13.337 1.00 32.22 C ATOM 532 O SER A 36 5.375 17.194 -12.130 1.00 5.00 O ATOM 533 CB SER A 36 4.480 16.520 -15.444 1.00 42.31 C ATOM 534 OG SER A 36 3.384 17.274 -14.959 1.00 73.25 O ATOM 0 H SER A 36 4.658 15.102 -12.757 1.00 34.42 H new ATOM 0 HA SER A 36 6.475 16.109 -14.758 1.00 13.32 H new ATOM 0 HB2 SER A 36 4.976 17.068 -16.245 1.00 42.31 H new ATOM 0 HB3 SER A 36 4.121 15.584 -15.872 1.00 42.31 H new ATOM 0 HG SER A 36 2.759 17.452 -15.693 1.00 73.25 H new ATOM 540 N GLY A 37 5.706 18.594 -13.860 1.00 23.42 N ATOM 541 CA GLY A 37 5.756 19.770 -13.012 1.00 64.32 C ATOM 542 C GLY A 37 5.419 21.042 -13.764 1.00 62.21 C ATOM 543 O GLY A 37 5.687 21.153 -14.960 1.00 53.32 O ATOM 0 H GLY A 37 5.826 18.779 -14.856 1.00 23.42 H new ATOM 0 HA2 GLY A 37 5.059 19.646 -12.183 1.00 64.32 H new ATOM 0 HA3 GLY A 37 6.753 19.860 -12.580 1.00 64.32 H new ATOM 547 N GLU A 38 4.826 22.003 -13.062 1.00 4.13 N ATOM 548 CA GLU A 38 4.449 23.273 -13.673 1.00 53.53 C ATOM 549 C GLU A 38 4.555 24.414 -12.665 1.00 45.35 C ATOM 550 O GLU A 38 4.251 24.244 -11.483 1.00 50.04 O ATOM 551 CB GLU A 38 3.024 23.195 -14.224 1.00 5.33 C ATOM 552 CG GLU A 38 1.994 22.767 -13.193 1.00 62.52 C ATOM 553 CD GLU A 38 0.650 22.438 -13.812 1.00 44.45 C ATOM 554 OE1 GLU A 38 -0.042 23.376 -14.260 1.00 32.51 O ATOM 555 OE2 GLU A 38 0.290 21.243 -13.849 1.00 42.11 O1- ATOM 0 H GLU A 38 4.597 21.927 -12.071 1.00 4.13 H new ATOM 0 HA GLU A 38 5.138 23.472 -14.494 1.00 53.53 H new ATOM 0 HB2 GLU A 38 2.744 24.170 -14.622 1.00 5.33 H new ATOM 0 HB3 GLU A 38 3.004 22.493 -15.058 1.00 5.33 H new ATOM 0 HG2 GLU A 38 2.365 21.895 -12.655 1.00 62.52 H new ATOM 0 HG3 GLU A 38 1.867 23.564 -12.460 1.00 62.52 H new ATOM 562 N CYS A 39 4.989 25.576 -13.141 1.00 32.53 N ATOM 563 CA CYS A 39 5.135 26.747 -12.283 1.00 61.25 C ATOM 564 C CYS A 39 3.787 27.420 -12.045 1.00 34.24 C ATOM 565 O CYS A 39 2.907 27.393 -12.905 1.00 51.12 O ATOM 566 CB CYS A 39 6.113 27.743 -12.908 1.00 4.32 C ATOM 567 SG CYS A 39 7.857 27.225 -12.827 1.00 13.33 S ATOM 0 H CYS A 39 5.246 25.732 -14.116 1.00 32.53 H new ATOM 0 HA CYS A 39 5.529 26.416 -11.322 1.00 61.25 H new ATOM 0 HB2 CYS A 39 5.839 27.898 -13.952 1.00 4.32 H new ATOM 0 HB3 CYS A 39 6.007 28.704 -12.405 1.00 4.32 H new ATOM 695 N ALA A 48 6.288 29.474 -7.851 1.00 25.22 N ATOM 696 CA ALA A 48 6.607 28.229 -7.163 1.00 20.31 C ATOM 697 C ALA A 48 6.534 27.041 -8.116 1.00 62.03 C ATOM 698 O ALA A 48 5.951 27.134 -9.197 1.00 5.43 O ATOM 699 CB ALA A 48 5.668 28.021 -5.984 1.00 11.11 C ATOM 0 HA ALA A 48 7.629 28.300 -6.791 1.00 20.31 H new ATOM 0 HB1 ALA A 48 5.918 27.087 -5.480 1.00 11.11 H new ATOM 0 HB2 ALA A 48 5.773 28.850 -5.285 1.00 11.11 H new ATOM 0 HB3 ALA A 48 4.639 27.976 -6.342 1.00 11.11 H new ATOM 705 N CYS A 49 7.130 25.925 -7.711 1.00 64.13 N ATOM 706 CA CYS A 49 7.134 24.718 -8.528 1.00 15.45 C ATOM 707 C CYS A 49 6.101 23.715 -8.022 1.00 75.41 C ATOM 708 O CYS A 49 6.160 23.274 -6.874 1.00 63.42 O ATOM 709 CB CYS A 49 8.525 24.080 -8.526 1.00 71.42 C ATOM 710 SG CYS A 49 8.592 22.444 -9.326 1.00 55.34 S ATOM 0 H CYS A 49 7.617 25.832 -6.820 1.00 64.13 H new ATOM 0 HA CYS A 49 6.872 24.999 -9.548 1.00 15.45 H new ATOM 0 HB2 CYS A 49 9.221 24.749 -9.032 1.00 71.42 H new ATOM 0 HB3 CYS A 49 8.868 23.983 -7.496 1.00 71.42 H new ATOM 715 N TRP A 50 5.158 23.359 -8.887 1.00 1.42 N ATOM 716 CA TRP A 50 4.113 22.407 -8.527 1.00 74.15 C ATOM 717 C TRP A 50 4.392 21.036 -9.132 1.00 11.11 C ATOM 718 O TRP A 50 4.577 20.907 -10.343 1.00 1.23 O ATOM 719 CB TRP A 50 2.748 22.916 -8.997 1.00 4.25 C ATOM 720 CG TRP A 50 1.648 21.912 -8.826 1.00 22.14 C ATOM 721 CD1 TRP A 50 1.286 20.935 -9.708 1.00 34.40 C ATOM 722 CD2 TRP A 50 0.767 21.789 -7.704 1.00 63.14 C ATOM 723 NE1 TRP A 50 0.233 20.211 -9.201 1.00 15.21 N ATOM 724 CE2 TRP A 50 -0.103 20.716 -7.972 1.00 15.42 C ATOM 725 CE3 TRP A 50 0.631 22.481 -6.496 1.00 10.00 C ATOM 726 CZ2 TRP A 50 -1.095 20.321 -7.079 1.00 13.34 C ATOM 727 CZ3 TRP A 50 -0.355 22.087 -5.611 1.00 40.24 C ATOM 728 CH2 TRP A 50 -1.207 21.015 -5.906 1.00 20.44 C ATOM 0 H TRP A 50 5.095 23.714 -9.841 1.00 1.42 H new ATOM 0 HA TRP A 50 4.104 22.309 -7.441 1.00 74.15 H new ATOM 0 HB2 TRP A 50 2.495 23.820 -8.443 1.00 4.25 H new ATOM 0 HB3 TRP A 50 2.815 23.195 -10.048 1.00 4.25 H new ATOM 0 HD1 TRP A 50 1.757 20.757 -10.663 1.00 34.40 H new ATOM 0 HE1 TRP A 50 -0.224 19.426 -9.664 1.00 15.21 H new ATOM 0 HE3 TRP A 50 1.284 23.308 -6.259 1.00 10.00 H new ATOM 0 HZ2 TRP A 50 -1.753 19.495 -7.305 1.00 13.34 H new ATOM 0 HZ3 TRP A 50 -0.470 22.615 -4.676 1.00 40.24 H new ATOM 0 HH2 TRP A 50 -1.967 20.731 -5.193 1.00 20.44 H new ATOM 739 N CYS A 51 4.424 20.015 -8.284 1.00 52.11 N ATOM 740 CA CYS A 51 4.682 18.653 -8.735 1.00 24.11 C ATOM 741 C CYS A 51 3.408 17.814 -8.689 1.00 3.13 C ATOM 742 O CYS A 51 2.530 18.042 -7.857 1.00 42.43 O ATOM 743 CB CYS A 51 5.765 18.003 -7.870 1.00 64.12 C ATOM 744 SG CYS A 51 7.452 18.589 -8.227 1.00 12.42 S ATOM 0 H CYS A 51 4.274 20.105 -7.279 1.00 52.11 H new ATOM 0 HA CYS A 51 5.029 18.699 -9.767 1.00 24.11 H new ATOM 0 HB2 CYS A 51 5.540 18.194 -6.821 1.00 64.12 H new ATOM 0 HB3 CYS A 51 5.729 16.923 -8.012 1.00 64.12 H new ATOM 749 N VAL A 52 3.315 16.841 -9.590 1.00 54.44 N ATOM 750 CA VAL A 52 2.150 15.966 -9.652 1.00 1.41 C ATOM 751 C VAL A 52 2.447 14.607 -9.027 1.00 35.23 C ATOM 752 O VAL A 52 3.565 14.099 -9.124 1.00 32.43 O ATOM 753 CB VAL A 52 1.681 15.759 -11.104 1.00 54.13 C ATOM 754 CG1 VAL A 52 0.486 14.818 -11.151 1.00 63.20 C ATOM 755 CG2 VAL A 52 1.345 17.093 -11.752 1.00 52.22 C ATOM 0 H VAL A 52 4.032 16.639 -10.287 1.00 54.44 H new ATOM 0 HA VAL A 52 1.357 16.456 -9.087 1.00 1.41 H new ATOM 0 HB VAL A 52 2.495 15.303 -11.668 1.00 54.13 H new ATOM 0 HG11 VAL A 52 0.169 14.684 -12.185 1.00 63.20 H new ATOM 0 HG12 VAL A 52 0.766 13.853 -10.729 1.00 63.20 H new ATOM 0 HG13 VAL A 52 -0.334 15.242 -10.572 1.00 63.20 H new ATOM 0 HG21 VAL A 52 1.016 16.927 -12.778 1.00 52.22 H new ATOM 0 HG22 VAL A 52 0.549 17.580 -11.190 1.00 52.22 H new ATOM 0 HG23 VAL A 52 2.230 17.730 -11.754 1.00 52.22 H new ATOM 765 N LYS A 53 1.441 14.024 -8.385 1.00 51.52 N ATOM 766 CA LYS A 53 1.593 12.724 -7.744 1.00 13.22 C ATOM 767 C LYS A 53 2.959 12.602 -7.077 1.00 64.34 C ATOM 768 O LYS A 53 3.616 11.564 -7.168 1.00 33.52 O ATOM 769 CB LYS A 53 1.413 11.602 -8.770 1.00 33.14 C ATOM 770 CG LYS A 53 2.480 11.590 -9.851 1.00 4.22 C ATOM 771 CD LYS A 53 2.607 10.219 -10.493 1.00 55.13 C ATOM 772 CE LYS A 53 3.946 9.574 -10.169 1.00 4.23 C ATOM 773 NZ LYS A 53 4.392 8.652 -11.249 1.00 64.11 N1+ ATOM 0 H LYS A 53 0.510 14.432 -8.295 1.00 51.52 H new ATOM 0 HA LYS A 53 0.824 12.634 -6.977 1.00 13.22 H new ATOM 0 HB2 LYS A 53 1.421 10.643 -8.252 1.00 33.14 H new ATOM 0 HB3 LYS A 53 0.434 11.703 -9.239 1.00 33.14 H new ATOM 0 HG2 LYS A 53 2.235 12.329 -10.614 1.00 4.22 H new ATOM 0 HG3 LYS A 53 3.438 11.882 -9.421 1.00 4.22 H new ATOM 0 HD2 LYS A 53 1.799 9.576 -10.144 1.00 55.13 H new ATOM 0 HD3 LYS A 53 2.498 10.311 -11.574 1.00 55.13 H new ATOM 0 HE2 LYS A 53 4.697 10.350 -10.021 1.00 4.23 H new ATOM 0 HE3 LYS A 53 3.867 9.024 -9.231 1.00 4.23 H new ATOM 0 HZ1 LYS A 53 5.113 8.002 -10.875 1.00 64.11 H new ATOM 0 HZ2 LYS A 53 3.579 8.105 -11.596 1.00 64.11 H new ATOM 0 HZ3 LYS A 53 4.797 9.204 -12.032 1.00 64.11 H new ATOM 787 N LEU A 54 3.383 13.668 -6.406 1.00 73.42 N ATOM 788 CA LEU A 54 4.671 13.680 -5.722 1.00 32.35 C ATOM 789 C LEU A 54 4.669 12.714 -4.541 1.00 41.42 C ATOM 790 O LEU A 54 3.748 12.694 -3.725 1.00 13.33 O ATOM 791 CB LEU A 54 5.001 15.093 -5.239 1.00 4.33 C ATOM 792 CG LEU A 54 6.487 15.434 -5.129 1.00 13.31 C ATOM 793 CD1 LEU A 54 7.173 15.274 -6.476 1.00 41.40 C ATOM 794 CD2 LEU A 54 6.672 16.849 -4.599 1.00 71.44 C ATOM 0 H LEU A 54 2.853 14.535 -6.321 1.00 73.42 H new ATOM 0 HA LEU A 54 5.434 13.358 -6.430 1.00 32.35 H new ATOM 0 HB2 LEU A 54 4.534 15.806 -5.919 1.00 4.33 H new ATOM 0 HB3 LEU A 54 4.542 15.238 -4.261 1.00 4.33 H new ATOM 0 HG LEU A 54 6.948 14.741 -4.425 1.00 13.31 H new ATOM 0 HD11 LEU A 54 8.230 15.521 -6.378 1.00 41.40 H new ATOM 0 HD12 LEU A 54 7.071 14.243 -6.816 1.00 41.40 H new ATOM 0 HD13 LEU A 54 6.710 15.943 -7.202 1.00 41.40 H new ATOM 0 HD21 LEU A 54 7.736 17.074 -4.527 1.00 71.44 H new ATOM 0 HD22 LEU A 54 6.196 17.557 -5.278 1.00 71.44 H new ATOM 0 HD23 LEU A 54 6.217 16.930 -3.612 1.00 71.44 H new ATOM 806 N PRO A 55 5.726 11.894 -4.445 1.00 2.22 N ATOM 807 CA PRO A 55 5.872 10.913 -3.367 1.00 52.23 C ATOM 808 C PRO A 55 6.136 11.570 -2.017 1.00 61.32 C ATOM 809 O PRO A 55 6.805 12.600 -1.937 1.00 73.55 O ATOM 810 CB PRO A 55 7.082 10.083 -3.803 1.00 12.32 C ATOM 811 CG PRO A 55 7.868 10.993 -4.682 1.00 4.22 C ATOM 812 CD PRO A 55 6.862 11.863 -5.384 1.00 52.32 C ATOM 0 HA PRO A 55 4.964 10.326 -3.225 1.00 52.23 H new ATOM 0 HB2 PRO A 55 7.669 9.757 -2.944 1.00 12.32 H new ATOM 0 HB3 PRO A 55 6.774 9.184 -4.338 1.00 12.32 H new ATOM 0 HG2 PRO A 55 8.564 11.595 -4.098 1.00 4.22 H new ATOM 0 HG3 PRO A 55 8.461 10.426 -5.399 1.00 4.22 H new ATOM 0 HD2 PRO A 55 7.256 12.862 -5.572 1.00 52.32 H new ATOM 0 HD3 PRO A 55 6.575 11.447 -6.350 1.00 52.32 H new ATOM 820 N LYS A 56 5.606 10.969 -0.957 1.00 71.02 N ATOM 821 CA LYS A 56 5.785 11.494 0.391 1.00 11.21 C ATOM 822 C LYS A 56 7.266 11.613 0.736 1.00 14.11 C ATOM 823 O LYS A 56 7.669 12.504 1.484 1.00 22.21 O ATOM 824 CB LYS A 56 5.084 10.592 1.410 1.00 30.52 C ATOM 825 CG LYS A 56 3.576 10.774 1.447 1.00 75.11 C ATOM 826 CD LYS A 56 2.910 9.732 2.329 1.00 40.13 C ATOM 827 CE LYS A 56 1.507 10.158 2.733 1.00 75.31 C ATOM 828 NZ LYS A 56 1.523 11.093 3.892 1.00 44.22 N1+ ATOM 0 H LYS A 56 5.048 10.117 -1.006 1.00 71.02 H new ATOM 0 HA LYS A 56 5.340 12.488 0.429 1.00 11.21 H new ATOM 0 HB2 LYS A 56 5.310 9.551 1.178 1.00 30.52 H new ATOM 0 HB3 LYS A 56 5.490 10.793 2.401 1.00 30.52 H new ATOM 0 HG2 LYS A 56 3.338 11.771 1.817 1.00 75.11 H new ATOM 0 HG3 LYS A 56 3.175 10.706 0.436 1.00 75.11 H new ATOM 0 HD2 LYS A 56 2.864 8.781 1.799 1.00 40.13 H new ATOM 0 HD3 LYS A 56 3.514 9.570 3.222 1.00 40.13 H new ATOM 0 HE2 LYS A 56 1.015 10.637 1.887 1.00 75.31 H new ATOM 0 HE3 LYS A 56 0.918 9.276 2.986 1.00 75.31 H new ATOM 0 HZ1 LYS A 56 0.548 11.360 4.136 1.00 44.22 H new ATOM 0 HZ2 LYS A 56 1.969 10.627 4.708 1.00 44.22 H new ATOM 0 HZ3 LYS A 56 2.063 11.946 3.642 1.00 44.22 H new ATOM 842 N SER A 57 8.071 10.711 0.185 1.00 2.13 N ATOM 843 CA SER A 57 9.508 10.715 0.437 1.00 33.33 C ATOM 844 C SER A 57 10.105 12.091 0.164 1.00 62.13 C ATOM 845 O SER A 57 11.018 12.533 0.859 1.00 23.33 O ATOM 846 CB SER A 57 10.202 9.663 -0.432 1.00 1.10 C ATOM 847 OG SER A 57 9.874 8.352 -0.006 1.00 53.21 O ATOM 0 H SER A 57 7.754 9.969 -0.438 1.00 2.13 H new ATOM 0 HA SER A 57 9.668 10.472 1.487 1.00 33.33 H new ATOM 0 HB2 SER A 57 9.907 9.795 -1.473 1.00 1.10 H new ATOM 0 HB3 SER A 57 11.282 9.804 -0.386 1.00 1.10 H new ATOM 0 HG SER A 57 10.328 7.699 -0.578 1.00 53.21 H new ATOM 853 N GLU A 58 9.580 12.765 -0.857 1.00 1.11 N ATOM 854 CA GLU A 58 10.061 14.091 -1.223 1.00 12.11 C ATOM 855 C GLU A 58 9.517 15.150 -0.269 1.00 61.31 C ATOM 856 O GLU A 58 8.467 14.982 0.350 1.00 74.24 O ATOM 857 CB GLU A 58 9.656 14.426 -2.660 1.00 23.11 C ATOM 858 CG GLU A 58 10.314 13.536 -3.701 1.00 44.10 C ATOM 859 CD GLU A 58 11.800 13.805 -3.844 1.00 73.22 C ATOM 860 OE1 GLU A 58 12.339 14.599 -3.045 1.00 52.22 O ATOM 861 OE2 GLU A 58 12.422 13.222 -4.756 1.00 73.13 O1- ATOM 0 H GLU A 58 8.823 12.414 -1.443 1.00 1.11 H new ATOM 0 HA GLU A 58 11.149 14.087 -1.151 1.00 12.11 H new ATOM 0 HB2 GLU A 58 8.573 14.340 -2.753 1.00 23.11 H new ATOM 0 HB3 GLU A 58 9.912 15.465 -2.868 1.00 23.11 H new ATOM 0 HG2 GLU A 58 10.162 12.492 -3.429 1.00 44.10 H new ATOM 0 HG3 GLU A 58 9.827 13.688 -4.664 1.00 44.10 H new ATOM 868 N PRO A 59 10.248 16.268 -0.148 1.00 2.13 N ATOM 869 CA PRO A 59 9.858 17.378 0.728 1.00 51.42 C ATOM 870 C PRO A 59 8.629 18.119 0.213 1.00 2.41 C ATOM 871 O PRO A 59 8.286 18.026 -0.966 1.00 14.50 O ATOM 872 CB PRO A 59 11.084 18.294 0.706 1.00 51.43 C ATOM 873 CG PRO A 59 11.757 17.996 -0.588 1.00 64.20 C ATOM 874 CD PRO A 59 11.510 16.537 -0.857 1.00 62.41 C ATOM 0 HA PRO A 59 9.584 17.034 1.725 1.00 51.42 H new ATOM 0 HB2 PRO A 59 10.795 19.343 0.769 1.00 51.43 H new ATOM 0 HB3 PRO A 59 11.743 18.093 1.550 1.00 51.43 H new ATOM 0 HG2 PRO A 59 11.353 18.614 -1.389 1.00 64.20 H new ATOM 0 HG3 PRO A 59 12.825 18.207 -0.530 1.00 64.20 H new ATOM 0 HD2 PRO A 59 11.422 16.335 -1.924 1.00 62.41 H new ATOM 0 HD3 PRO A 59 12.323 15.916 -0.480 1.00 62.41 H new ATOM 882 N ILE A 60 7.972 18.855 1.103 1.00 53.33 N ATOM 883 CA ILE A 60 6.782 19.613 0.736 1.00 20.21 C ATOM 884 C ILE A 60 6.654 20.877 1.581 1.00 2.51 C ATOM 885 O ILE A 60 7.014 20.890 2.758 1.00 30.11 O ATOM 886 CB ILE A 60 5.505 18.770 0.899 1.00 31.53 C ATOM 887 CG1 ILE A 60 5.469 18.119 2.282 1.00 23.34 C ATOM 888 CG2 ILE A 60 5.426 17.713 -0.192 1.00 52.22 C ATOM 889 CD1 ILE A 60 4.221 17.302 2.534 1.00 71.21 C ATOM 0 H ILE A 60 8.243 18.943 2.082 1.00 53.33 H new ATOM 0 HA ILE A 60 6.894 19.888 -0.313 1.00 20.21 H new ATOM 0 HB ILE A 60 4.640 19.427 0.806 1.00 31.53 H new ATOM 0 HG12 ILE A 60 6.343 17.477 2.395 1.00 23.34 H new ATOM 0 HG13 ILE A 60 5.544 18.896 3.042 1.00 23.34 H new ATOM 0 HG21 ILE A 60 4.517 17.125 -0.063 1.00 52.22 H new ATOM 0 HG22 ILE A 60 5.409 18.198 -1.168 1.00 52.22 H new ATOM 0 HG23 ILE A 60 6.295 17.058 -0.127 1.00 52.22 H new ATOM 0 HD11 ILE A 60 4.264 16.870 3.534 1.00 71.21 H new ATOM 0 HD12 ILE A 60 3.344 17.944 2.454 1.00 71.21 H new ATOM 0 HD13 ILE A 60 4.154 16.502 1.796 1.00 71.21 H new ATOM 901 N LYS A 61 6.138 21.939 0.972 1.00 32.50 N ATOM 902 CA LYS A 61 5.958 23.208 1.667 1.00 54.02 C ATOM 903 C LYS A 61 5.184 23.012 2.966 1.00 22.45 C ATOM 904 O LYS A 61 4.138 22.363 2.986 1.00 4.10 O ATOM 905 CB LYS A 61 5.223 24.206 0.769 1.00 71.21 C ATOM 906 CG LYS A 61 4.878 25.511 1.465 1.00 71.34 C ATOM 907 CD LYS A 61 6.125 26.305 1.812 1.00 5.13 C ATOM 908 CE LYS A 61 5.775 27.668 2.390 1.00 15.45 C ATOM 909 NZ LYS A 61 4.905 28.453 1.470 1.00 73.54 N1+ ATOM 0 H LYS A 61 5.837 21.946 -0.002 1.00 32.50 H new ATOM 0 HA LYS A 61 6.944 23.604 1.908 1.00 54.02 H new ATOM 0 HB2 LYS A 61 5.841 24.421 -0.103 1.00 71.21 H new ATOM 0 HB3 LYS A 61 4.305 23.745 0.403 1.00 71.21 H new ATOM 0 HG2 LYS A 61 4.233 26.108 0.821 1.00 71.34 H new ATOM 0 HG3 LYS A 61 4.314 25.301 2.374 1.00 71.34 H new ATOM 0 HD2 LYS A 61 6.725 25.747 2.531 1.00 5.13 H new ATOM 0 HD3 LYS A 61 6.736 26.433 0.919 1.00 5.13 H new ATOM 0 HE2 LYS A 61 5.268 27.538 3.346 1.00 15.45 H new ATOM 0 HE3 LYS A 61 6.691 28.225 2.588 1.00 15.45 H new ATOM 0 HZ1 LYS A 61 4.948 29.460 1.726 1.00 73.54 H new ATOM 0 HZ2 LYS A 61 5.235 28.330 0.491 1.00 73.54 H new ATOM 0 HZ3 LYS A 61 3.924 28.118 1.550 1.00 73.54 H new