USER MOD reduce.3.24.130724 H: found=0, std=0, add=271, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 269 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 16 ASN :FLIP amide:sc= -2.42! C(o=-8.8!,f=-6.1!) USER MOD Set 1.2: A 35 ASN : amide:sc= -3.68 K(o=-6.1,f=-13!) USER MOD Single : A 1 GLY N :NH3+ 129:sc= 0.0517 (180deg=0) USER MOD Single : A 2 SER OG : rot 52:sc= 0.305 USER MOD Single : A 3 GLN : amide:sc= -0.246 X(o=-0.25,f=-0.73) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 180:sc= -0.364 USER MOD Single : A 19 LYS NZ :NH3+ 158:sc= -0.0108 (180deg=-0.188) USER MOD Single : A 23 GLN : amide:sc= -1.63 K(o=-1.6,f=-5!) USER MOD Single : A 30 GLN : amide:sc= -0.314 X(o=-0.31,f=-0.71) USER MOD Single : A 37 SER OG : rot -160:sc= 0.73 USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=-0.013) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.712 5.955 4.607 1.00 54.01 N ATOM 2 CA GLY A 1 1.888 7.344 4.225 1.00 50.51 C ATOM 3 C GLY A 1 2.209 7.505 2.752 1.00 4.14 C ATOM 4 O GLY A 1 2.728 6.585 2.120 1.00 21.21 O ATOM 0 H1 GLY A 1 2.303 5.745 5.436 1.00 54.01 H new ATOM 0 H2 GLY A 1 0.713 5.783 4.841 1.00 54.01 H new ATOM 0 H3 GLY A 1 1.993 5.339 3.817 1.00 54.01 H new ATOM 0 HA2 GLY A 1 0.980 7.900 4.458 1.00 50.51 H new ATOM 0 HA3 GLY A 1 2.691 7.782 4.818 1.00 50.51 H new ATOM 8 N SER A 2 1.900 8.675 2.205 1.00 11.44 N ATOM 9 CA SER A 2 2.154 8.951 0.796 1.00 52.24 C ATOM 10 C SER A 2 3.301 9.945 0.635 1.00 44.01 C ATOM 11 O SER A 2 3.079 11.144 0.469 1.00 73.40 O ATOM 12 CB SER A 2 0.893 9.499 0.126 1.00 61.51 C ATOM 13 OG SER A 2 0.357 10.588 0.859 1.00 24.31 O ATOM 0 H SER A 2 1.473 9.448 2.716 1.00 11.44 H new ATOM 0 HA SER A 2 2.436 8.015 0.314 1.00 52.24 H new ATOM 0 HB2 SER A 2 1.127 9.820 -0.889 1.00 61.51 H new ATOM 0 HB3 SER A 2 0.147 8.708 0.046 1.00 61.51 H new ATOM 0 HG SER A 2 1.061 11.249 1.025 1.00 24.31 H new ATOM 19 N GLN A 3 4.528 9.436 0.686 1.00 4.21 N ATOM 20 CA GLN A 3 5.710 10.277 0.548 1.00 40.55 C ATOM 21 C GLN A 3 6.405 10.026 -0.787 1.00 33.33 C ATOM 22 O GLN A 3 7.078 10.905 -1.324 1.00 0.32 O ATOM 23 CB GLN A 3 6.683 10.020 1.699 1.00 44.51 C ATOM 24 CG GLN A 3 6.904 8.545 1.991 1.00 44.21 C ATOM 25 CD GLN A 3 6.042 8.040 3.131 1.00 43.04 C ATOM 26 OE1 GLN A 3 5.274 7.092 2.971 1.00 34.33 O ATOM 27 NE2 GLN A 3 6.166 8.673 4.292 1.00 1.00 N ATOM 0 H GLN A 3 4.729 8.445 0.822 1.00 4.21 H new ATOM 0 HA GLN A 3 5.389 11.318 0.579 1.00 40.55 H new ATOM 0 HB2 GLN A 3 7.641 10.483 1.464 1.00 44.51 H new ATOM 0 HB3 GLN A 3 6.306 10.507 2.598 1.00 44.51 H new ATOM 0 HG2 GLN A 3 6.689 7.965 1.094 1.00 44.21 H new ATOM 0 HG3 GLN A 3 7.954 8.380 2.234 1.00 44.21 H new ATOM 0 HE21 GLN A 3 6.815 9.455 4.380 1.00 1.00 H new ATOM 0 HE22 GLN A 3 5.612 8.378 5.096 1.00 1.00 H new ATOM 36 N ASP A 4 6.236 8.819 -1.317 1.00 54.33 N ATOM 37 CA ASP A 4 6.846 8.451 -2.590 1.00 11.15 C ATOM 38 C ASP A 4 6.482 9.457 -3.677 1.00 62.23 C ATOM 39 O ASP A 4 5.450 10.125 -3.600 1.00 43.23 O ATOM 40 CB ASP A 4 6.401 7.048 -3.005 1.00 44.34 C ATOM 41 CG ASP A 4 7.517 6.028 -2.884 1.00 73.12 C ATOM 42 OD1 ASP A 4 7.930 5.733 -1.744 1.00 72.32 O1- ATOM 43 OD2 ASP A 4 7.977 5.525 -3.932 1.00 3.23 O ATOM 0 H ASP A 4 5.682 8.079 -0.885 1.00 54.33 H new ATOM 0 HA ASP A 4 7.929 8.457 -2.463 1.00 11.15 H new ATOM 0 HB2 ASP A 4 5.560 6.738 -2.384 1.00 44.34 H new ATOM 0 HB3 ASP A 4 6.045 7.072 -4.035 1.00 44.34 H new ATOM 48 N VAL A 5 7.335 9.559 -4.691 1.00 45.42 N ATOM 49 CA VAL A 5 7.105 10.483 -5.795 1.00 13.12 C ATOM 50 C VAL A 5 5.912 10.046 -6.637 1.00 73.11 C ATOM 51 O VAL A 5 5.754 8.864 -6.944 1.00 51.00 O ATOM 52 CB VAL A 5 8.345 10.597 -6.701 1.00 30.35 C ATOM 53 CG1 VAL A 5 8.121 11.640 -7.785 1.00 73.23 C ATOM 54 CG2 VAL A 5 9.579 10.930 -5.876 1.00 51.44 C ATOM 0 H VAL A 5 8.193 9.012 -4.771 1.00 45.42 H new ATOM 0 HA VAL A 5 6.897 11.458 -5.353 1.00 13.12 H new ATOM 0 HB VAL A 5 8.509 9.634 -7.185 1.00 30.35 H new ATOM 0 HG11 VAL A 5 9.008 11.706 -8.415 1.00 73.23 H new ATOM 0 HG12 VAL A 5 7.264 11.353 -8.394 1.00 73.23 H new ATOM 0 HG13 VAL A 5 7.930 12.609 -7.324 1.00 73.23 H new ATOM 0 HG21 VAL A 5 10.446 11.007 -6.532 1.00 51.44 H new ATOM 0 HG22 VAL A 5 9.428 11.879 -5.362 1.00 51.44 H new ATOM 0 HG23 VAL A 5 9.749 10.143 -5.141 1.00 51.44 H new ATOM 64 N THR A 6 5.071 11.007 -7.008 1.00 44.13 N ATOM 65 CA THR A 6 3.892 10.722 -7.814 1.00 75.12 C ATOM 66 C THR A 6 3.830 11.629 -9.038 1.00 52.35 C ATOM 67 O THR A 6 4.254 12.784 -8.990 1.00 15.33 O ATOM 68 CB THR A 6 2.598 10.893 -6.997 1.00 30.13 C ATOM 69 OG1 THR A 6 2.894 11.494 -5.731 1.00 20.52 O ATOM 70 CG2 THR A 6 1.915 9.551 -6.779 1.00 52.23 C ATOM 0 H THR A 6 5.186 11.990 -6.762 1.00 44.13 H new ATOM 0 HA THR A 6 3.974 9.684 -8.138 1.00 75.12 H new ATOM 0 HB THR A 6 1.923 11.540 -7.557 1.00 30.13 H new ATOM 0 HG1 THR A 6 2.066 11.601 -5.218 1.00 20.52 H new ATOM 0 HG21 THR A 6 1.003 9.697 -6.200 1.00 52.23 H new ATOM 0 HG22 THR A 6 1.665 9.109 -7.744 1.00 52.23 H new ATOM 0 HG23 THR A 6 2.586 8.885 -6.237 1.00 52.23 H new ATOM 78 N CYS A 7 3.298 11.100 -10.135 1.00 13.01 N ATOM 79 CA CYS A 7 3.179 11.863 -11.372 1.00 72.21 C ATOM 80 C CYS A 7 1.775 11.734 -11.958 1.00 64.23 C ATOM 81 O CYS A 7 0.867 11.215 -11.310 1.00 10.11 O ATOM 82 CB CYS A 7 4.215 11.384 -12.391 1.00 71.01 C ATOM 83 SG CYS A 7 5.892 11.185 -11.708 1.00 62.25 S ATOM 0 H CYS A 7 2.942 10.146 -10.192 1.00 13.01 H new ATOM 0 HA CYS A 7 3.362 12.913 -11.142 1.00 72.21 H new ATOM 0 HB2 CYS A 7 3.887 10.431 -12.805 1.00 71.01 H new ATOM 0 HB3 CYS A 7 4.252 12.095 -13.217 1.00 71.01 H new ATOM 88 N SER A 8 1.608 12.208 -13.188 1.00 50.22 N ATOM 89 CA SER A 8 0.316 12.150 -13.860 1.00 54.21 C ATOM 90 C SER A 8 0.303 11.052 -14.919 1.00 70.12 C ATOM 91 O SER A 8 1.172 10.179 -14.935 1.00 63.43 O ATOM 92 CB SER A 8 -0.009 13.500 -14.504 1.00 72.42 C ATOM 93 OG SER A 8 -1.324 13.917 -14.178 1.00 22.32 O ATOM 0 H SER A 8 2.351 12.637 -13.739 1.00 50.22 H new ATOM 0 HA SER A 8 -0.444 11.919 -13.113 1.00 54.21 H new ATOM 0 HB2 SER A 8 0.708 14.249 -14.167 1.00 72.42 H new ATOM 0 HB3 SER A 8 0.094 13.424 -15.586 1.00 72.42 H new ATOM 0 HG SER A 8 -1.507 14.783 -14.600 1.00 22.32 H new ATOM 99 N LEU A 9 -0.687 11.102 -15.803 1.00 12.33 N ATOM 100 CA LEU A 9 -0.814 10.112 -16.867 1.00 14.33 C ATOM 101 C LEU A 9 0.239 10.335 -17.947 1.00 51.33 C ATOM 102 O LEU A 9 1.091 9.481 -18.185 1.00 21.21 O ATOM 103 CB LEU A 9 -2.213 10.172 -17.482 1.00 50.44 C ATOM 104 CG LEU A 9 -3.351 10.535 -16.528 1.00 11.33 C ATOM 105 CD1 LEU A 9 -3.820 11.961 -16.772 1.00 25.23 C ATOM 106 CD2 LEU A 9 -4.508 9.559 -16.681 1.00 60.45 C ATOM 0 H LEU A 9 -1.414 11.818 -15.804 1.00 12.33 H new ATOM 0 HA LEU A 9 -0.657 9.125 -16.432 1.00 14.33 H new ATOM 0 HB2 LEU A 9 -2.200 10.899 -18.294 1.00 50.44 H new ATOM 0 HB3 LEU A 9 -2.434 9.202 -17.927 1.00 50.44 H new ATOM 0 HG LEU A 9 -2.977 10.467 -15.507 1.00 11.33 H new ATOM 0 HD11 LEU A 9 -4.630 12.200 -16.083 1.00 25.23 H new ATOM 0 HD12 LEU A 9 -2.991 12.650 -16.610 1.00 25.23 H new ATOM 0 HD13 LEU A 9 -4.176 12.057 -17.798 1.00 25.23 H new ATOM 0 HD21 LEU A 9 -5.309 9.833 -15.994 1.00 60.45 H new ATOM 0 HD22 LEU A 9 -4.880 9.594 -17.705 1.00 60.45 H new ATOM 0 HD23 LEU A 9 -4.165 8.550 -16.454 1.00 60.45 H new ATOM 118 N GLY A 10 0.175 11.493 -18.598 1.00 71.02 N ATOM 119 CA GLY A 10 1.130 11.810 -19.645 1.00 2.24 C ATOM 120 C GLY A 10 2.378 12.479 -19.107 1.00 5.53 C ATOM 121 O GLY A 10 2.832 13.490 -19.646 1.00 34.11 O ATOM 0 H GLY A 10 -0.521 12.217 -18.419 1.00 71.02 H new ATOM 0 HA2 GLY A 10 1.409 10.895 -20.168 1.00 2.24 H new ATOM 0 HA3 GLY A 10 0.658 12.464 -20.378 1.00 2.24 H new ATOM 125 N TYR A 11 2.936 11.918 -18.039 1.00 12.43 N ATOM 126 CA TYR A 11 4.138 12.471 -17.425 1.00 61.32 C ATOM 127 C TYR A 11 5.096 11.360 -17.007 1.00 43.44 C ATOM 128 O TYR A 11 4.683 10.225 -16.767 1.00 71.54 O ATOM 129 CB TYR A 11 3.769 13.325 -16.210 1.00 24.02 C ATOM 130 CG TYR A 11 3.110 14.637 -16.570 1.00 41.21 C ATOM 131 CD1 TYR A 11 1.804 14.676 -17.039 1.00 13.11 C ATOM 132 CD2 TYR A 11 3.796 15.839 -16.440 1.00 13.33 C ATOM 133 CE1 TYR A 11 1.198 15.874 -17.370 1.00 64.40 C ATOM 134 CE2 TYR A 11 3.198 17.041 -16.766 1.00 72.23 C ATOM 135 CZ TYR A 11 1.900 17.053 -17.232 1.00 11.34 C ATOM 136 OH TYR A 11 1.300 18.247 -17.559 1.00 52.41 O ATOM 0 H TYR A 11 2.575 11.081 -17.581 1.00 12.43 H new ATOM 0 HA TYR A 11 4.637 13.098 -18.164 1.00 61.32 H new ATOM 0 HB2 TYR A 11 3.098 12.756 -15.566 1.00 24.02 H new ATOM 0 HB3 TYR A 11 4.670 13.527 -15.631 1.00 24.02 H new ATOM 0 HD1 TYR A 11 1.252 13.754 -17.147 1.00 13.11 H new ATOM 0 HD2 TYR A 11 4.814 15.833 -16.078 1.00 13.33 H new ATOM 0 HE1 TYR A 11 0.181 15.886 -17.734 1.00 64.40 H new ATOM 0 HE2 TYR A 11 3.744 17.966 -16.657 1.00 72.23 H new ATOM 0 HH TYR A 11 1.929 18.982 -17.404 1.00 52.41 H new ATOM 146 N PHE A 12 6.379 11.695 -16.922 1.00 52.53 N ATOM 147 CA PHE A 12 7.398 10.727 -16.534 1.00 64.10 C ATOM 148 C PHE A 12 8.510 11.399 -15.732 1.00 42.04 C ATOM 149 O PHE A 12 8.772 12.594 -15.868 1.00 42.41 O ATOM 150 CB PHE A 12 7.986 10.049 -17.773 1.00 34.14 C ATOM 151 CG PHE A 12 8.855 10.955 -18.598 1.00 11.54 C ATOM 152 CD1 PHE A 12 8.299 11.992 -19.330 1.00 72.14 C ATOM 153 CD2 PHE A 12 10.227 10.771 -18.640 1.00 2.20 C ATOM 154 CE1 PHE A 12 9.095 12.828 -20.089 1.00 74.23 C ATOM 155 CE2 PHE A 12 11.029 11.605 -19.398 1.00 33.04 C ATOM 156 CZ PHE A 12 10.461 12.633 -20.124 1.00 63.24 C ATOM 0 H PHE A 12 6.738 12.630 -17.117 1.00 52.53 H new ATOM 0 HA PHE A 12 6.926 9.972 -15.905 1.00 64.10 H new ATOM 0 HB2 PHE A 12 8.571 9.184 -17.461 1.00 34.14 H new ATOM 0 HB3 PHE A 12 7.172 9.676 -18.394 1.00 34.14 H new ATOM 0 HD1 PHE A 12 7.231 12.149 -19.307 1.00 72.14 H new ATOM 0 HD2 PHE A 12 10.676 9.968 -18.075 1.00 2.20 H new ATOM 0 HE1 PHE A 12 8.649 13.633 -20.654 1.00 74.23 H new ATOM 0 HE2 PHE A 12 12.098 11.452 -19.422 1.00 33.04 H new ATOM 0 HZ PHE A 12 11.085 13.284 -20.719 1.00 63.24 H new ATOM 166 N PRO A 13 9.179 10.613 -14.876 1.00 51.43 N ATOM 167 CA PRO A 13 10.273 11.110 -14.036 1.00 63.01 C ATOM 168 C PRO A 13 11.518 11.453 -14.848 1.00 4.24 C ATOM 169 O PRO A 13 11.624 11.095 -16.022 1.00 21.35 O ATOM 170 CB PRO A 13 10.556 9.938 -13.093 1.00 61.14 C ATOM 171 CG PRO A 13 10.095 8.732 -13.838 1.00 44.12 C ATOM 172 CD PRO A 13 8.920 9.180 -14.663 1.00 64.14 C ATOM 0 HA PRO A 13 10.006 12.034 -13.523 1.00 63.01 H new ATOM 0 HB2 PRO A 13 11.617 9.872 -12.851 1.00 61.14 H new ATOM 0 HB3 PRO A 13 10.020 10.050 -12.150 1.00 61.14 H new ATOM 0 HG2 PRO A 13 10.889 8.337 -14.472 1.00 44.12 H new ATOM 0 HG3 PRO A 13 9.809 7.935 -13.152 1.00 44.12 H new ATOM 0 HD2 PRO A 13 8.862 8.638 -15.607 1.00 64.14 H new ATOM 0 HD3 PRO A 13 7.977 9.015 -14.142 1.00 64.14 H new ATOM 180 N CYS A 14 12.458 12.147 -14.216 1.00 11.31 N ATOM 181 CA CYS A 14 13.696 12.539 -14.878 1.00 71.34 C ATOM 182 C CYS A 14 14.857 11.658 -14.427 1.00 4.30 C ATOM 183 O CYS A 14 15.305 10.777 -15.161 1.00 13.30 O ATOM 184 CB CYS A 14 14.013 14.008 -14.588 1.00 32.22 C ATOM 185 SG CYS A 14 13.044 15.188 -15.582 1.00 15.14 S ATOM 0 H CYS A 14 12.386 12.450 -13.245 1.00 11.31 H new ATOM 0 HA CYS A 14 13.560 12.409 -15.952 1.00 71.34 H new ATOM 0 HB2 CYS A 14 13.833 14.206 -13.531 1.00 32.22 H new ATOM 0 HB3 CYS A 14 15.074 14.182 -14.769 1.00 32.22 H new ATOM 190 N GLY A 15 15.340 11.902 -13.212 1.00 51.05 N ATOM 191 CA GLY A 15 16.445 11.123 -12.684 1.00 14.32 C ATOM 192 C GLY A 15 16.348 10.924 -11.184 1.00 34.25 C ATOM 193 O GLY A 15 15.319 10.483 -10.675 1.00 14.53 O ATOM 0 H GLY A 15 14.986 12.624 -12.585 1.00 51.05 H new ATOM 0 HA2 GLY A 15 16.468 10.151 -13.176 1.00 14.32 H new ATOM 0 HA3 GLY A 15 17.384 11.623 -12.921 1.00 14.32 H new ATOM 197 N ASN A 16 17.424 11.250 -10.475 1.00 62.42 N ATOM 198 CA ASN A 16 17.457 11.101 -9.025 1.00 11.43 C ATOM 199 C ASN A 16 16.284 11.832 -8.377 1.00 20.13 C ATOM 200 O ASN A 16 15.650 11.315 -7.456 1.00 3.54 O ATOM 201 CB ASN A 16 18.777 11.637 -8.466 1.00 12.42 C ATOM 202 CG ASN A 16 18.898 13.143 -8.611 1.00 75.30 C ATOM 203 OD1 ASN A 16 19.291 13.593 -9.797 1.00 42.53 O flip ATOM 204 ND2 ASN A 16 18.639 13.890 -7.669 1.00 70.42 N flip ATOM 0 H ASN A 16 18.284 11.619 -10.881 1.00 62.42 H new ATOM 0 HA ASN A 16 17.376 10.039 -8.792 1.00 11.43 H new ATOM 0 HB2 ASN A 16 18.858 11.369 -7.413 1.00 12.42 H new ATOM 0 HB3 ASN A 16 19.609 11.157 -8.982 1.00 12.42 H new ATOM 0 HD21 ASN A 16 18.340 13.499 -6.775 1.00 70.42 H new ATOM 0 HD22 ASN A 16 18.723 14.900 -7.781 1.00 70.42 H new ATOM 211 N ILE A 17 16.001 13.035 -8.865 1.00 21.42 N ATOM 212 CA ILE A 17 14.904 13.835 -8.335 1.00 33.54 C ATOM 213 C ILE A 17 13.555 13.271 -8.766 1.00 13.11 C ATOM 214 O ILE A 17 12.525 13.552 -8.150 1.00 42.22 O ATOM 215 CB ILE A 17 15.004 15.302 -8.793 1.00 22.44 C ATOM 216 CG1 ILE A 17 16.346 15.901 -8.366 1.00 21.22 C ATOM 217 CG2 ILE A 17 13.850 16.114 -8.225 1.00 23.14 C ATOM 218 CD1 ILE A 17 16.576 17.301 -8.890 1.00 3.23 C ATOM 0 H ILE A 17 16.516 13.477 -9.626 1.00 21.42 H new ATOM 0 HA ILE A 17 14.982 13.796 -7.248 1.00 33.54 H new ATOM 0 HB ILE A 17 14.943 15.333 -9.881 1.00 22.44 H new ATOM 0 HG12 ILE A 17 16.398 15.916 -7.277 1.00 21.22 H new ATOM 0 HG13 ILE A 17 17.151 15.254 -8.715 1.00 21.22 H new ATOM 0 HG21 ILE A 17 13.935 17.149 -8.558 1.00 23.14 H new ATOM 0 HG22 ILE A 17 12.905 15.697 -8.574 1.00 23.14 H new ATOM 0 HG23 ILE A 17 13.882 16.079 -7.136 1.00 23.14 H new ATOM 0 HD11 ILE A 17 17.546 17.663 -8.548 1.00 3.23 H new ATOM 0 HD12 ILE A 17 16.556 17.289 -9.980 1.00 3.23 H new ATOM 0 HD13 ILE A 17 15.792 17.961 -8.520 1.00 3.23 H new ATOM 230 N THR A 18 13.565 12.470 -9.827 1.00 52.41 N ATOM 231 CA THR A 18 12.343 11.866 -10.342 1.00 3.14 C ATOM 232 C THR A 18 11.326 12.931 -10.734 1.00 13.22 C ATOM 233 O THR A 18 10.123 12.671 -10.774 1.00 32.31 O ATOM 234 CB THR A 18 11.705 10.920 -9.306 1.00 3.42 C ATOM 235 OG1 THR A 18 12.635 10.653 -8.250 1.00 2.24 O ATOM 236 CG2 THR A 18 11.280 9.613 -9.957 1.00 10.04 C ATOM 0 H THR A 18 14.408 12.224 -10.347 1.00 52.41 H new ATOM 0 HA THR A 18 12.622 11.292 -11.225 1.00 3.14 H new ATOM 0 HB THR A 18 10.820 11.408 -8.896 1.00 3.42 H new ATOM 0 HG1 THR A 18 12.222 10.053 -7.595 1.00 2.24 H new ATOM 0 HG21 THR A 18 10.832 8.961 -9.207 1.00 10.04 H new ATOM 0 HG22 THR A 18 10.551 9.817 -10.741 1.00 10.04 H new ATOM 0 HG23 THR A 18 12.151 9.122 -10.390 1.00 10.04 H new ATOM 244 N LYS A 19 11.815 14.131 -11.025 1.00 3.34 N ATOM 245 CA LYS A 19 10.949 15.237 -11.416 1.00 74.04 C ATOM 246 C LYS A 19 10.011 14.819 -12.544 1.00 14.11 C ATOM 247 O LYS A 19 10.445 14.584 -13.672 1.00 0.34 O ATOM 248 CB LYS A 19 11.788 16.439 -11.856 1.00 63.05 C ATOM 249 CG LYS A 19 11.029 17.754 -11.830 1.00 35.41 C ATOM 250 CD LYS A 19 11.807 18.860 -12.521 1.00 55.42 C ATOM 251 CE LYS A 19 10.983 19.520 -13.618 1.00 4.53 C ATOM 252 NZ LYS A 19 9.742 20.141 -13.080 1.00 12.34 N1+ ATOM 0 H LYS A 19 12.808 14.363 -10.997 1.00 3.34 H new ATOM 0 HA LYS A 19 10.348 15.519 -10.551 1.00 74.04 H new ATOM 0 HB2 LYS A 19 12.660 16.520 -11.207 1.00 63.05 H new ATOM 0 HB3 LYS A 19 12.158 16.263 -12.866 1.00 63.05 H new ATOM 0 HG2 LYS A 19 10.063 17.627 -12.319 1.00 35.41 H new ATOM 0 HG3 LYS A 19 10.829 18.039 -10.797 1.00 35.41 H new ATOM 0 HD2 LYS A 19 12.105 19.609 -11.788 1.00 55.42 H new ATOM 0 HD3 LYS A 19 12.722 18.450 -12.948 1.00 55.42 H new ATOM 0 HE2 LYS A 19 11.584 20.281 -14.116 1.00 4.53 H new ATOM 0 HE3 LYS A 19 10.721 18.778 -14.372 1.00 4.53 H new ATOM 0 HZ1 LYS A 19 9.407 20.873 -13.738 1.00 12.34 H new ATOM 0 HZ2 LYS A 19 9.008 19.412 -12.971 1.00 12.34 H new ATOM 0 HZ3 LYS A 19 9.942 20.572 -12.155 1.00 12.34 H new ATOM 266 N CYS A 20 8.721 14.730 -12.233 1.00 42.43 N ATOM 267 CA CYS A 20 7.721 14.343 -13.219 1.00 73.40 C ATOM 268 C CYS A 20 7.520 15.447 -14.254 1.00 33.31 C ATOM 269 O CYS A 20 7.186 16.581 -13.909 1.00 2.23 O ATOM 270 CB CYS A 20 6.392 14.026 -12.531 1.00 70.23 C ATOM 271 SG CYS A 20 6.551 12.959 -11.064 1.00 4.43 S ATOM 0 H CYS A 20 8.345 14.921 -11.304 1.00 42.43 H new ATOM 0 HA CYS A 20 8.080 13.450 -13.731 1.00 73.40 H new ATOM 0 HB2 CYS A 20 5.915 14.961 -12.237 1.00 70.23 H new ATOM 0 HB3 CYS A 20 5.730 13.542 -13.249 1.00 70.23 H new ATOM 276 N ILE A 21 7.726 15.107 -15.521 1.00 75.24 N ATOM 277 CA ILE A 21 7.565 16.069 -16.605 1.00 73.13 C ATOM 278 C ILE A 21 6.669 15.512 -17.706 1.00 71.15 C ATOM 279 O ILE A 21 6.492 14.301 -17.844 1.00 3.11 O ATOM 280 CB ILE A 21 8.924 16.461 -17.214 1.00 42.35 C ATOM 281 CG1 ILE A 21 9.794 15.220 -17.418 1.00 71.54 C ATOM 282 CG2 ILE A 21 9.632 17.471 -16.324 1.00 22.35 C ATOM 283 CD1 ILE A 21 10.805 15.367 -18.534 1.00 73.52 C ATOM 0 H ILE A 21 8.005 14.173 -15.823 1.00 75.24 H new ATOM 0 HA ILE A 21 7.099 16.955 -16.175 1.00 73.13 H new ATOM 0 HB ILE A 21 8.750 16.922 -18.186 1.00 42.35 H new ATOM 0 HG12 ILE A 21 10.320 14.998 -16.489 1.00 71.54 H new ATOM 0 HG13 ILE A 21 9.151 14.366 -17.632 1.00 71.54 H new ATOM 0 HG21 ILE A 21 10.591 17.738 -16.768 1.00 22.35 H new ATOM 0 HG22 ILE A 21 9.016 18.365 -16.226 1.00 22.35 H new ATOM 0 HG23 ILE A 21 9.797 17.035 -15.339 1.00 22.35 H new ATOM 0 HD11 ILE A 21 11.386 14.449 -18.621 1.00 73.52 H new ATOM 0 HD12 ILE A 21 10.285 15.558 -19.473 1.00 73.52 H new ATOM 0 HD13 ILE A 21 11.473 16.200 -18.313 1.00 73.52 H new ATOM 295 N PRO A 22 6.090 16.415 -18.512 1.00 1.34 N ATOM 296 CA PRO A 22 5.204 16.038 -19.616 1.00 52.12 C ATOM 297 C PRO A 22 5.956 15.359 -20.756 1.00 15.15 C ATOM 298 O PRO A 22 7.027 15.810 -21.159 1.00 63.23 O ATOM 299 CB PRO A 22 4.625 17.377 -20.080 1.00 24.22 C ATOM 300 CG PRO A 22 5.642 18.389 -19.677 1.00 53.24 C ATOM 301 CD PRO A 22 6.257 17.874 -18.405 1.00 12.11 C ATOM 0 HA PRO A 22 4.448 15.317 -19.304 1.00 52.12 H new ATOM 0 HB2 PRO A 22 4.463 17.386 -21.158 1.00 24.22 H new ATOM 0 HB3 PRO A 22 3.661 17.576 -19.611 1.00 24.22 H new ATOM 0 HG2 PRO A 22 6.397 18.514 -20.453 1.00 53.24 H new ATOM 0 HG3 PRO A 22 5.181 19.364 -19.521 1.00 53.24 H new ATOM 0 HD2 PRO A 22 7.308 18.153 -18.325 1.00 12.11 H new ATOM 0 HD3 PRO A 22 5.753 18.273 -17.525 1.00 12.11 H new ATOM 309 N GLN A 23 5.386 14.274 -21.271 1.00 24.22 N ATOM 310 CA GLN A 23 6.004 13.534 -22.364 1.00 72.42 C ATOM 311 C GLN A 23 6.430 14.474 -23.487 1.00 14.15 C ATOM 312 O GLN A 23 7.359 14.180 -24.239 1.00 34.03 O ATOM 313 CB GLN A 23 5.036 12.480 -22.906 1.00 31.02 C ATOM 314 CG GLN A 23 5.408 11.058 -22.519 1.00 34.31 C ATOM 315 CD GLN A 23 4.715 10.598 -21.251 1.00 61.22 C ATOM 316 OE1 GLN A 23 3.508 10.781 -21.087 1.00 31.30 O ATOM 317 NE2 GLN A 23 5.477 9.997 -20.345 1.00 2.10 N ATOM 0 H GLN A 23 4.498 13.889 -20.949 1.00 24.22 H new ATOM 0 HA GLN A 23 6.892 13.037 -21.975 1.00 72.42 H new ATOM 0 HB2 GLN A 23 4.033 12.697 -22.539 1.00 31.02 H new ATOM 0 HB3 GLN A 23 5.001 12.555 -23.993 1.00 31.02 H new ATOM 0 HG2 GLN A 23 5.149 10.384 -23.335 1.00 34.31 H new ATOM 0 HG3 GLN A 23 6.487 10.993 -22.383 1.00 34.31 H new ATOM 0 HE21 GLN A 23 6.473 9.866 -20.522 1.00 2.10 H new ATOM 0 HE22 GLN A 23 5.066 9.666 -19.472 1.00 2.10 H new ATOM 326 N PHE A 24 5.744 15.607 -23.594 1.00 12.31 N ATOM 327 CA PHE A 24 6.050 16.592 -24.626 1.00 63.34 C ATOM 328 C PHE A 24 7.536 16.941 -24.620 1.00 71.21 C ATOM 329 O PHE A 24 8.102 17.307 -25.651 1.00 30.23 O ATOM 330 CB PHE A 24 5.216 17.857 -24.417 1.00 53.01 C ATOM 331 CG PHE A 24 4.100 18.010 -25.410 1.00 72.03 C ATOM 332 CD1 PHE A 24 4.372 18.289 -26.740 1.00 54.02 C ATOM 333 CD2 PHE A 24 2.779 17.875 -25.015 1.00 61.22 C ATOM 334 CE1 PHE A 24 3.347 18.432 -27.656 1.00 11.03 C ATOM 335 CE2 PHE A 24 1.749 18.015 -25.926 1.00 44.54 C ATOM 336 CZ PHE A 24 2.034 18.293 -27.249 1.00 50.31 C ATOM 0 H PHE A 24 4.973 15.866 -22.979 1.00 12.31 H new ATOM 0 HA PHE A 24 5.801 16.157 -25.594 1.00 63.34 H new ATOM 0 HB2 PHE A 24 4.797 17.844 -23.411 1.00 53.01 H new ATOM 0 HB3 PHE A 24 5.869 18.728 -24.479 1.00 53.01 H new ATOM 0 HD1 PHE A 24 5.397 18.396 -27.064 1.00 54.02 H new ATOM 0 HD2 PHE A 24 2.551 17.658 -23.982 1.00 61.22 H new ATOM 0 HE1 PHE A 24 3.572 18.652 -28.689 1.00 11.03 H new ATOM 0 HE2 PHE A 24 0.724 17.907 -25.604 1.00 44.54 H new ATOM 0 HZ PHE A 24 1.232 18.401 -27.964 1.00 50.31 H new ATOM 346 N TRP A 25 8.159 16.827 -23.454 1.00 2.41 N ATOM 347 CA TRP A 25 9.579 17.132 -23.313 1.00 34.45 C ATOM 348 C TRP A 25 10.391 15.857 -23.107 1.00 41.25 C ATOM 349 O TRP A 25 11.331 15.831 -22.314 1.00 4.14 O ATOM 350 CB TRP A 25 9.803 18.088 -22.141 1.00 33.15 C ATOM 351 CG TRP A 25 8.799 19.200 -22.081 1.00 61.21 C ATOM 352 CD1 TRP A 25 8.077 19.708 -23.123 1.00 34.14 C ATOM 353 CD2 TRP A 25 8.409 19.941 -20.920 1.00 70.11 C ATOM 354 NE1 TRP A 25 7.261 20.721 -22.679 1.00 12.01 N ATOM 355 CE2 TRP A 25 7.445 20.883 -21.332 1.00 24.21 C ATOM 356 CE3 TRP A 25 8.778 19.900 -19.573 1.00 71.24 C ATOM 357 CZ2 TRP A 25 6.849 21.774 -20.444 1.00 30.24 C ATOM 358 CZ3 TRP A 25 8.186 20.785 -18.693 1.00 41.52 C ATOM 359 CH2 TRP A 25 7.230 21.712 -19.131 1.00 31.25 C ATOM 0 H TRP A 25 7.705 16.526 -22.592 1.00 2.41 H new ATOM 0 HA TRP A 25 9.915 17.611 -24.232 1.00 34.45 H new ATOM 0 HB2 TRP A 25 9.766 17.524 -21.209 1.00 33.15 H new ATOM 0 HB3 TRP A 25 10.803 18.515 -22.216 1.00 33.15 H new ATOM 0 HD1 TRP A 25 8.138 19.364 -24.145 1.00 34.14 H new ATOM 0 HE1 TRP A 25 6.622 21.264 -23.259 1.00 12.01 H new ATOM 0 HE3 TRP A 25 9.513 19.189 -19.226 1.00 71.24 H new ATOM 0 HZ2 TRP A 25 6.112 22.489 -20.779 1.00 30.24 H new ATOM 0 HZ3 TRP A 25 8.464 20.762 -17.650 1.00 41.52 H new ATOM 0 HH2 TRP A 25 6.785 22.391 -18.418 1.00 31.25 H new ATOM 370 N ARG A 26 10.023 14.803 -23.828 1.00 12.42 N ATOM 371 CA ARG A 26 10.717 13.526 -23.723 1.00 41.12 C ATOM 372 C ARG A 26 11.517 13.236 -24.990 1.00 42.44 C ATOM 373 O ARG A 26 10.979 13.265 -26.097 1.00 53.22 O ATOM 374 CB ARG A 26 9.717 12.397 -23.470 1.00 1.04 C ATOM 375 CG ARG A 26 10.369 11.084 -23.065 1.00 40.05 C ATOM 376 CD ARG A 26 9.388 10.173 -22.346 1.00 64.11 C ATOM 377 NE ARG A 26 10.066 9.099 -21.625 1.00 20.50 N ATOM 378 CZ ARG A 26 10.661 8.073 -22.224 1.00 3.32 C ATOM 379 NH1 ARG A 26 10.663 7.984 -23.547 1.00 34.42 N1+ ATOM 380 NH2 ARG A 26 11.258 7.136 -21.499 1.00 60.23 N ATOM 0 H ARG A 26 9.248 14.809 -24.491 1.00 12.42 H new ATOM 0 HA ARG A 26 11.408 13.585 -22.882 1.00 41.12 H new ATOM 0 HB2 ARG A 26 9.024 12.705 -22.687 1.00 1.04 H new ATOM 0 HB3 ARG A 26 9.127 12.237 -24.372 1.00 1.04 H new ATOM 0 HG2 ARG A 26 10.753 10.579 -23.951 1.00 40.05 H new ATOM 0 HG3 ARG A 26 11.222 11.285 -22.417 1.00 40.05 H new ATOM 0 HD2 ARG A 26 8.794 10.761 -21.646 1.00 64.11 H new ATOM 0 HD3 ARG A 26 8.695 9.743 -23.070 1.00 64.11 H new ATOM 0 HE ARG A 26 10.084 9.139 -20.606 1.00 20.50 H new ATOM 0 HH11 ARG A 26 10.207 8.704 -24.107 1.00 34.42 H new ATOM 0 HH12 ARG A 26 11.120 7.195 -24.004 1.00 34.42 H new ATOM 0 HH21 ARG A 26 11.260 7.203 -20.481 1.00 60.23 H new ATOM 0 HH22 ARG A 26 11.715 6.349 -21.959 1.00 60.23 H new ATOM 394 N CYS A 27 12.805 12.957 -24.819 1.00 74.33 N ATOM 395 CA CYS A 27 13.680 12.663 -25.948 1.00 41.40 C ATOM 396 C CYS A 27 13.485 13.681 -27.067 1.00 13.31 C ATOM 397 O CYS A 27 13.042 13.338 -28.164 1.00 23.55 O ATOM 398 CB CYS A 27 13.411 11.253 -26.474 1.00 74.54 C ATOM 399 SG CYS A 27 13.781 9.929 -25.279 1.00 2.44 S ATOM 0 H CYS A 27 13.266 12.928 -23.910 1.00 74.33 H new ATOM 0 HA CYS A 27 14.712 12.724 -25.602 1.00 41.40 H new ATOM 0 HB2 CYS A 27 12.364 11.180 -26.768 1.00 74.54 H new ATOM 0 HB3 CYS A 27 14.006 11.093 -27.373 1.00 74.54 H new ATOM 404 N ASP A 28 13.818 14.935 -26.783 1.00 50.43 N ATOM 405 CA ASP A 28 13.681 16.005 -27.765 1.00 44.13 C ATOM 406 C ASP A 28 15.003 16.745 -27.951 1.00 32.34 C ATOM 407 O ASP A 28 15.419 17.020 -29.075 1.00 14.00 O ATOM 408 CB ASP A 28 12.589 16.985 -27.335 1.00 33.02 C ATOM 409 CG ASP A 28 12.640 17.294 -25.852 1.00 3.53 C ATOM 410 OD1 ASP A 28 12.303 16.400 -25.048 1.00 13.03 O1- ATOM 411 OD2 ASP A 28 13.016 18.431 -25.494 1.00 64.23 O ATOM 0 H ASP A 28 14.185 15.236 -25.880 1.00 50.43 H new ATOM 0 HA ASP A 28 13.400 15.556 -28.718 1.00 44.13 H new ATOM 0 HB2 ASP A 28 12.693 17.911 -27.900 1.00 33.02 H new ATOM 0 HB3 ASP A 28 11.613 16.568 -27.583 1.00 33.02 H new ATOM 416 N GLY A 29 15.656 17.066 -26.838 1.00 64.20 N ATOM 417 CA GLY A 29 16.922 17.773 -26.900 1.00 23.43 C ATOM 418 C GLY A 29 16.944 19.001 -26.012 1.00 42.11 C ATOM 419 O GLY A 29 17.473 20.043 -26.398 1.00 14.24 O ATOM 0 H GLY A 29 15.331 16.849 -25.896 1.00 64.20 H new ATOM 0 HA2 GLY A 29 17.726 17.099 -26.603 1.00 23.43 H new ATOM 0 HA3 GLY A 29 17.119 18.070 -27.930 1.00 23.43 H new ATOM 423 N GLN A 30 16.368 18.878 -24.821 1.00 10.21 N ATOM 424 CA GLN A 30 16.322 19.990 -23.877 1.00 30.53 C ATOM 425 C GLN A 30 16.671 19.521 -22.468 1.00 21.23 C ATOM 426 O GLN A 30 16.349 18.399 -22.078 1.00 14.14 O ATOM 427 CB GLN A 30 14.936 20.636 -23.884 1.00 60.22 C ATOM 428 CG GLN A 30 14.841 21.860 -24.779 1.00 52.44 C ATOM 429 CD GLN A 30 13.994 22.963 -24.172 1.00 30.45 C ATOM 430 OE1 GLN A 30 14.501 23.827 -23.456 1.00 13.21 O ATOM 431 NE2 GLN A 30 12.697 22.937 -24.454 1.00 61.33 N ATOM 0 H GLN A 30 15.927 18.021 -24.486 1.00 10.21 H new ATOM 0 HA GLN A 30 17.060 20.729 -24.188 1.00 30.53 H new ATOM 0 HB2 GLN A 30 14.202 19.899 -24.211 1.00 60.22 H new ATOM 0 HB3 GLN A 30 14.671 20.919 -22.865 1.00 60.22 H new ATOM 0 HG2 GLN A 30 15.843 22.242 -24.973 1.00 52.44 H new ATOM 0 HG3 GLN A 30 14.418 21.570 -25.741 1.00 52.44 H new ATOM 0 HE21 GLN A 30 12.320 22.202 -25.052 1.00 61.33 H new ATOM 0 HE22 GLN A 30 12.078 23.652 -24.073 1.00 61.33 H new ATOM 440 N VAL A 31 17.332 20.389 -21.708 1.00 13.12 N ATOM 441 CA VAL A 31 17.723 20.065 -20.342 1.00 24.24 C ATOM 442 C VAL A 31 16.604 20.388 -19.358 1.00 10.44 C ATOM 443 O VAL A 31 16.818 20.413 -18.145 1.00 73.32 O ATOM 444 CB VAL A 31 18.994 20.829 -19.925 1.00 71.32 C ATOM 445 CG1 VAL A 31 19.584 20.234 -18.657 1.00 24.34 C ATOM 446 CG2 VAL A 31 20.014 20.818 -21.053 1.00 43.53 C ATOM 0 H VAL A 31 17.608 21.322 -22.016 1.00 13.12 H new ATOM 0 HA VAL A 31 17.927 18.995 -20.318 1.00 24.24 H new ATOM 0 HB VAL A 31 18.723 21.865 -19.719 1.00 71.32 H new ATOM 0 HG11 VAL A 31 20.481 20.787 -18.379 1.00 24.34 H new ATOM 0 HG12 VAL A 31 18.853 20.298 -17.851 1.00 24.34 H new ATOM 0 HG13 VAL A 31 19.841 19.189 -18.831 1.00 24.34 H new ATOM 0 HG21 VAL A 31 20.906 21.362 -20.742 1.00 43.53 H new ATOM 0 HG22 VAL A 31 20.281 19.789 -21.292 1.00 43.53 H new ATOM 0 HG23 VAL A 31 19.587 21.296 -21.935 1.00 43.53 H new ATOM 456 N ASP A 32 15.411 20.634 -19.888 1.00 1.34 N ATOM 457 CA ASP A 32 14.257 20.955 -19.056 1.00 32.31 C ATOM 458 C ASP A 32 14.256 20.117 -17.781 1.00 10.01 C ATOM 459 O ASP A 32 13.927 20.610 -16.701 1.00 75.24 O ATOM 460 CB ASP A 32 12.961 20.724 -19.834 1.00 60.42 C ATOM 461 CG ASP A 32 12.984 21.372 -21.204 1.00 64.41 C ATOM 462 OD1 ASP A 32 13.449 22.526 -21.307 1.00 44.23 O ATOM 463 OD2 ASP A 32 12.538 20.723 -22.175 1.00 4.40 O1- ATOM 0 H ASP A 32 15.218 20.617 -20.889 1.00 1.34 H new ATOM 0 HA ASP A 32 14.322 22.007 -18.778 1.00 32.31 H new ATOM 0 HB2 ASP A 32 12.794 19.653 -19.945 1.00 60.42 H new ATOM 0 HB3 ASP A 32 12.122 21.120 -19.262 1.00 60.42 H new ATOM 468 N CYS A 33 14.625 18.847 -17.913 1.00 52.11 N ATOM 469 CA CYS A 33 14.666 17.940 -16.774 1.00 13.24 C ATOM 470 C CYS A 33 15.472 18.542 -15.627 1.00 50.31 C ATOM 471 O CYS A 33 16.117 19.579 -15.785 1.00 14.42 O ATOM 472 CB CYS A 33 15.270 16.597 -17.186 1.00 22.40 C ATOM 473 SG CYS A 33 14.043 15.272 -17.429 1.00 54.10 S ATOM 0 H CYS A 33 14.900 18.423 -18.799 1.00 52.11 H new ATOM 0 HA CYS A 33 13.643 17.781 -16.432 1.00 13.24 H new ATOM 0 HB2 CYS A 33 15.831 16.732 -18.111 1.00 22.40 H new ATOM 0 HB3 CYS A 33 15.983 16.282 -16.424 1.00 22.40 H new ATOM 478 N ASP A 34 15.432 17.885 -14.473 1.00 23.32 N ATOM 479 CA ASP A 34 16.160 18.354 -13.300 1.00 31.30 C ATOM 480 C ASP A 34 17.595 17.835 -13.307 1.00 20.25 C ATOM 481 O ASP A 34 18.502 18.484 -12.789 1.00 41.11 O ATOM 482 CB ASP A 34 15.449 17.908 -12.021 1.00 24.02 C ATOM 483 CG ASP A 34 15.013 19.079 -11.163 1.00 12.51 C ATOM 484 OD1 ASP A 34 15.698 20.123 -11.191 1.00 44.12 O1- ATOM 485 OD2 ASP A 34 13.986 18.952 -10.464 1.00 13.45 O ATOM 0 H ASP A 34 14.903 17.026 -14.325 1.00 23.32 H new ATOM 0 HA ASP A 34 16.187 19.443 -13.331 1.00 31.30 H new ATOM 0 HB2 ASP A 34 14.577 17.309 -12.283 1.00 24.02 H new ATOM 0 HB3 ASP A 34 16.114 17.266 -11.444 1.00 24.02 H new ATOM 490 N ASN A 35 17.790 16.659 -13.897 1.00 1.45 N ATOM 491 CA ASN A 35 19.115 16.052 -13.969 1.00 75.05 C ATOM 492 C ASN A 35 19.516 15.797 -15.419 1.00 1.54 C ATOM 493 O ASN A 35 20.394 14.981 -15.696 1.00 71.14 O ATOM 494 CB ASN A 35 19.140 14.740 -13.183 1.00 10.41 C ATOM 495 CG ASN A 35 17.775 14.084 -13.108 1.00 62.53 C ATOM 496 OD1 ASN A 35 17.205 13.695 -14.128 1.00 75.14 O ATOM 497 ND2 ASN A 35 17.245 13.957 -11.897 1.00 63.33 N ATOM 0 H ASN A 35 17.049 16.109 -14.331 1.00 1.45 H new ATOM 0 HA ASN A 35 19.831 16.745 -13.528 1.00 75.05 H new ATOM 0 HB2 ASN A 35 19.845 14.053 -13.651 1.00 10.41 H new ATOM 0 HB3 ASN A 35 19.504 14.931 -12.174 1.00 10.41 H new ATOM 0 HD21 ASN A 35 16.329 13.522 -11.784 1.00 63.33 H new ATOM 0 HD22 ASN A 35 17.754 14.294 -11.080 1.00 63.33 H new ATOM 504 N GLY A 36 18.869 16.503 -16.340 1.00 54.44 N ATOM 505 CA GLY A 36 19.173 16.340 -17.750 1.00 73.53 C ATOM 506 C GLY A 36 19.136 14.888 -18.186 1.00 1.10 C ATOM 507 O GLY A 36 19.848 14.493 -19.109 1.00 34.10 O ATOM 0 H GLY A 36 18.139 17.186 -16.135 1.00 54.44 H new ATOM 0 HA2 GLY A 36 18.458 16.912 -18.341 1.00 73.53 H new ATOM 0 HA3 GLY A 36 20.160 16.753 -17.956 1.00 73.53 H new ATOM 511 N SER A 37 18.307 14.093 -17.520 1.00 32.45 N ATOM 512 CA SER A 37 18.184 12.675 -17.841 1.00 12.13 C ATOM 513 C SER A 37 17.453 12.478 -19.165 1.00 41.44 C ATOM 514 O SER A 37 17.676 11.494 -19.870 1.00 41.44 O ATOM 515 CB SER A 37 17.443 11.940 -16.722 1.00 74.22 C ATOM 516 OG SER A 37 17.289 10.565 -17.031 1.00 15.04 O ATOM 0 H SER A 37 17.710 14.405 -16.754 1.00 32.45 H new ATOM 0 HA SER A 37 19.188 12.261 -17.936 1.00 12.13 H new ATOM 0 HB2 SER A 37 17.992 12.047 -15.786 1.00 74.22 H new ATOM 0 HB3 SER A 37 16.464 12.394 -16.570 1.00 74.22 H new ATOM 0 HG SER A 37 16.562 10.188 -16.492 1.00 15.04 H new ATOM 522 N ASP A 38 16.579 13.423 -19.497 1.00 23.23 N ATOM 523 CA ASP A 38 15.815 13.356 -20.737 1.00 60.43 C ATOM 524 C ASP A 38 16.740 13.409 -21.949 1.00 24.11 C ATOM 525 O ASP A 38 16.375 12.974 -23.040 1.00 72.54 O ATOM 526 CB ASP A 38 14.805 14.501 -20.801 1.00 35.03 C ATOM 527 CG ASP A 38 15.407 15.830 -20.388 1.00 62.31 C ATOM 528 OD1 ASP A 38 16.652 15.944 -20.394 1.00 34.13 O ATOM 529 OD2 ASP A 38 14.636 16.755 -20.061 1.00 33.23 O1- ATOM 0 H ASP A 38 16.383 14.244 -18.924 1.00 23.23 H new ATOM 0 HA ASP A 38 15.278 12.407 -20.753 1.00 60.43 H new ATOM 0 HB2 ASP A 38 14.416 14.582 -21.816 1.00 35.03 H new ATOM 0 HB3 ASP A 38 13.959 14.272 -20.153 1.00 35.03 H new ATOM 534 N GLU A 39 17.940 13.947 -21.748 1.00 53.15 N ATOM 535 CA GLU A 39 18.915 14.060 -22.826 1.00 23.11 C ATOM 536 C GLU A 39 20.117 13.154 -22.568 1.00 52.34 C ATOM 537 O GLU A 39 21.256 13.524 -22.850 1.00 21.14 O ATOM 538 CB GLU A 39 19.379 15.510 -22.975 1.00 1.32 C ATOM 539 CG GLU A 39 18.238 16.510 -23.052 1.00 33.25 C ATOM 540 CD GLU A 39 17.034 15.965 -23.797 1.00 11.23 C ATOM 541 OE1 GLU A 39 17.229 15.340 -24.860 1.00 41.52 O ATOM 542 OE2 GLU A 39 15.899 16.163 -23.317 1.00 32.23 O1- ATOM 0 H GLU A 39 18.259 14.311 -20.850 1.00 53.15 H new ATOM 0 HA GLU A 39 18.434 13.744 -23.751 1.00 23.11 H new ATOM 0 HB2 GLU A 39 20.019 15.766 -22.131 1.00 1.32 H new ATOM 0 HB3 GLU A 39 19.988 15.597 -23.875 1.00 1.32 H new ATOM 0 HG2 GLU A 39 17.939 16.793 -22.043 1.00 33.25 H new ATOM 0 HG3 GLU A 39 18.587 17.416 -23.547 1.00 33.25 H new ATOM 549 N GLN A 40 19.852 11.968 -22.030 1.00 50.15 N ATOM 550 CA GLN A 40 20.910 11.010 -21.734 1.00 2.13 C ATOM 551 C GLN A 40 20.792 9.776 -22.621 1.00 31.35 C ATOM 552 O GLN A 40 20.486 8.684 -22.143 1.00 75.14 O ATOM 553 CB GLN A 40 20.860 10.603 -20.260 1.00 71.25 C ATOM 554 CG GLN A 40 21.702 11.486 -19.355 1.00 71.31 C ATOM 555 CD GLN A 40 21.966 10.853 -18.003 1.00 62.31 C ATOM 556 OE1 GLN A 40 21.062 10.303 -17.375 1.00 34.24 O ATOM 557 NE2 GLN A 40 23.211 10.926 -17.548 1.00 41.54 N ATOM 0 H GLN A 40 18.914 11.648 -21.790 1.00 50.15 H new ATOM 0 HA GLN A 40 21.867 11.489 -21.938 1.00 2.13 H new ATOM 0 HB2 GLN A 40 19.825 10.631 -19.919 1.00 71.25 H new ATOM 0 HB3 GLN A 40 21.200 9.572 -20.165 1.00 71.25 H new ATOM 0 HG2 GLN A 40 22.653 11.699 -19.844 1.00 71.31 H new ATOM 0 HG3 GLN A 40 21.196 12.441 -19.212 1.00 71.31 H new ATOM 0 HE21 GLN A 40 23.930 11.392 -18.102 1.00 41.54 H new ATOM 0 HE22 GLN A 40 23.449 10.516 -16.645 1.00 41.54 H new ATOM 566 N GLY A 41 21.037 9.956 -23.915 1.00 10.01 N ATOM 567 CA GLY A 41 20.952 8.848 -24.848 1.00 71.31 C ATOM 568 C GLY A 41 19.920 9.081 -25.933 1.00 0.30 C ATOM 569 O GLY A 41 19.980 8.468 -27.000 1.00 3.14 O ATOM 0 H GLY A 41 21.293 10.850 -24.334 1.00 10.01 H new ATOM 0 HA2 GLY A 41 21.928 8.688 -25.307 1.00 71.31 H new ATOM 0 HA3 GLY A 41 20.703 7.937 -24.304 1.00 71.31 H new ATOM 573 N CYS A 42 18.969 9.968 -25.662 1.00 31.23 N ATOM 574 CA CYS A 42 17.916 10.280 -26.622 1.00 44.10 C ATOM 575 C CYS A 42 17.692 11.787 -26.711 1.00 34.45 C ATOM 576 O CYS A 42 17.269 12.272 -27.760 1.00 24.12 O ATOM 577 CB CYS A 42 16.614 9.581 -26.228 1.00 12.41 C ATOM 578 SG CYS A 42 15.801 10.293 -24.762 1.00 43.32 S ATOM 0 H CYS A 42 18.905 10.484 -24.785 1.00 31.23 H new ATOM 0 HA CYS A 42 18.231 9.919 -27.601 1.00 44.10 H new ATOM 0 HB2 CYS A 42 15.923 9.623 -27.070 1.00 12.41 H new ATOM 0 HB3 CYS A 42 16.822 8.528 -26.039 1.00 12.41 H new TER 583 CYS A 42 HETATM 584 CA CA A 101 13.468 17.844 -22.578 1.00 53.11 CA