USER MOD reduce.3.24.130724 H: found=0, std=0, add=157, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 154 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 Single : A 1 CYS N :NH3+ -98:sc= -0.0346 (180deg=-0.956) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -0.668 K(o=-0.67,f=-2.5!) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -0.064 1.590 1.604 1.00 54.21 N ATOM 2 CA CYS A 1 0.364 1.230 0.258 1.00 60.31 C ATOM 3 C CYS A 1 -0.168 2.226 -0.768 1.00 15.33 C ATOM 4 O CYS A 1 -1.089 1.937 -1.532 1.00 33.41 O ATOM 5 CB CYS A 1 -0.113 -0.182 -0.091 1.00 1.41 C ATOM 6 SG CYS A 1 0.689 -1.498 0.879 1.00 65.50 S ATOM 0 H1 CYS A 1 0.700 2.108 2.084 1.00 54.21 H new ATOM 0 H2 CYS A 1 -0.910 2.193 1.550 1.00 54.21 H new ATOM 0 H3 CYS A 1 -0.288 0.727 2.140 1.00 54.21 H new ATOM 0 HA CYS A 1 1.453 1.256 0.232 1.00 60.31 H new ATOM 0 HB2 CYS A 1 -1.191 -0.238 0.062 1.00 1.41 H new ATOM 0 HB3 CYS A 1 0.069 -0.364 -1.150 1.00 1.41 H new ATOM 11 N PRO A 2 0.424 3.430 -0.786 1.00 70.42 N ATOM 12 CA PRO A 2 0.027 4.493 -1.713 1.00 53.42 C ATOM 13 C PRO A 2 0.405 4.176 -3.156 1.00 11.21 C ATOM 14 O PRO A 2 -0.340 4.487 -4.086 1.00 33.55 O ATOM 15 CB PRO A 2 0.807 5.711 -1.211 1.00 72.02 C ATOM 16 CG PRO A 2 1.991 5.140 -0.510 1.00 72.44 C ATOM 17 CD PRO A 2 1.528 3.844 0.096 1.00 33.02 C ATOM 0 HA PRO A 2 -1.053 4.638 -1.728 1.00 53.42 H new ATOM 0 HB2 PRO A 2 1.109 6.356 -2.037 1.00 72.02 H new ATOM 0 HB3 PRO A 2 0.203 6.318 -0.537 1.00 72.02 H new ATOM 0 HG2 PRO A 2 2.814 4.974 -1.206 1.00 72.44 H new ATOM 0 HG3 PRO A 2 2.356 5.822 0.258 1.00 72.44 H new ATOM 0 HD2 PRO A 2 2.326 3.102 0.116 1.00 33.02 H new ATOM 0 HD3 PRO A 2 1.192 3.979 1.124 1.00 33.02 H new ATOM 25 N ASP A 3 1.566 3.556 -3.336 1.00 0.45 N ATOM 26 CA ASP A 3 2.042 3.196 -4.666 1.00 24.42 C ATOM 27 C ASP A 3 3.375 2.458 -4.584 1.00 62.12 C ATOM 28 O ASP A 3 4.419 2.963 -4.998 1.00 12.42 O ATOM 29 CB ASP A 3 2.190 4.446 -5.535 1.00 33.25 C ATOM 30 CG ASP A 3 2.762 5.621 -4.766 1.00 62.41 C ATOM 31 OD1 ASP A 3 2.032 6.615 -4.572 1.00 2.34 O ATOM 32 OD2 ASP A 3 3.940 5.545 -4.358 1.00 51.14 O ATOM 0 H ASP A 3 2.195 3.292 -2.577 1.00 0.45 H new ATOM 0 HA ASP A 3 1.306 2.533 -5.121 1.00 24.42 H new ATOM 0 HB2 ASP A 3 2.837 4.221 -6.383 1.00 33.25 H new ATOM 0 HB3 ASP A 3 1.216 4.720 -5.941 1.00 33.25 H new ATOM 37 N PRO A 4 3.342 1.234 -4.037 1.00 73.31 N ATOM 38 CA PRO A 4 4.539 0.401 -3.888 1.00 35.54 C ATOM 39 C PRO A 4 5.064 -0.105 -5.227 1.00 34.41 C ATOM 40 O PRO A 4 4.600 0.317 -6.286 1.00 62.14 O ATOM 41 CB PRO A 4 4.052 -0.769 -3.028 1.00 13.30 C ATOM 42 CG PRO A 4 2.587 -0.846 -3.288 1.00 12.21 C ATOM 43 CD PRO A 4 2.133 0.568 -3.523 1.00 11.53 C ATOM 0 HA PRO A 4 5.369 0.955 -3.449 1.00 35.54 H new ATOM 0 HB2 PRO A 4 4.552 -1.698 -3.303 1.00 13.30 H new ATOM 0 HB3 PRO A 4 4.258 -0.597 -1.972 1.00 13.30 H new ATOM 0 HG2 PRO A 4 2.377 -1.472 -4.155 1.00 12.21 H new ATOM 0 HG3 PRO A 4 2.063 -1.288 -2.441 1.00 12.21 H new ATOM 0 HD2 PRO A 4 1.314 0.613 -4.241 1.00 11.53 H new ATOM 0 HD3 PRO A 4 1.778 1.034 -2.604 1.00 11.53 H new ATOM 51 N VAL A 5 6.033 -1.013 -5.173 1.00 21.15 N ATOM 52 CA VAL A 5 6.620 -1.578 -6.382 1.00 22.13 C ATOM 53 C VAL A 5 5.801 -2.758 -6.891 1.00 35.42 C ATOM 54 O VAL A 5 5.164 -3.467 -6.112 1.00 35.55 O ATOM 55 CB VAL A 5 8.069 -2.040 -6.139 1.00 63.11 C ATOM 56 CG1 VAL A 5 8.975 -0.845 -5.881 1.00 72.41 C ATOM 57 CG2 VAL A 5 8.127 -3.024 -4.980 1.00 45.31 C ATOM 0 H VAL A 5 6.428 -1.373 -4.304 1.00 21.15 H new ATOM 0 HA VAL A 5 6.619 -0.788 -7.133 1.00 22.13 H new ATOM 0 HB VAL A 5 8.425 -2.548 -7.035 1.00 63.11 H new ATOM 0 HG11 VAL A 5 9.995 -1.191 -5.712 1.00 72.41 H new ATOM 0 HG12 VAL A 5 8.956 -0.181 -6.745 1.00 72.41 H new ATOM 0 HG13 VAL A 5 8.624 -0.306 -5.001 1.00 72.41 H new ATOM 0 HG21 VAL A 5 9.158 -3.340 -4.822 1.00 45.31 H new ATOM 0 HG22 VAL A 5 7.752 -2.544 -4.076 1.00 45.31 H new ATOM 0 HG23 VAL A 5 7.512 -3.894 -5.210 1.00 45.31 H new ATOM 67 N TYR A 6 5.822 -2.964 -8.203 1.00 14.30 N ATOM 68 CA TYR A 6 5.079 -4.058 -8.817 1.00 54.44 C ATOM 69 C TYR A 6 5.800 -5.387 -8.616 1.00 14.15 C ATOM 70 O TYR A 6 6.729 -5.722 -9.351 1.00 54.13 O ATOM 71 CB TYR A 6 4.882 -3.793 -10.311 1.00 42.11 C ATOM 72 CG TYR A 6 4.366 -2.405 -10.617 1.00 63.04 C ATOM 73 CD1 TYR A 6 3.033 -2.075 -10.403 1.00 65.44 C ATOM 74 CD2 TYR A 6 5.211 -1.424 -11.122 1.00 12.14 C ATOM 75 CE1 TYR A 6 2.557 -0.809 -10.682 1.00 42.14 C ATOM 76 CE2 TYR A 6 4.744 -0.154 -11.402 1.00 73.50 C ATOM 77 CZ TYR A 6 3.416 0.148 -11.181 1.00 3.10 C ATOM 78 OH TYR A 6 2.947 1.411 -11.460 1.00 52.15 O ATOM 0 H TYR A 6 6.346 -2.388 -8.862 1.00 14.30 H new ATOM 0 HA TYR A 6 4.104 -4.118 -8.333 1.00 54.44 H new ATOM 0 HB2 TYR A 6 5.831 -3.940 -10.826 1.00 42.11 H new ATOM 0 HB3 TYR A 6 4.184 -4.528 -10.713 1.00 42.11 H new ATOM 0 HD1 TYR A 6 2.358 -2.822 -10.012 1.00 65.44 H new ATOM 0 HD2 TYR A 6 6.250 -1.658 -11.299 1.00 12.14 H new ATOM 0 HE1 TYR A 6 1.518 -0.570 -10.510 1.00 42.14 H new ATOM 0 HE2 TYR A 6 5.415 0.598 -11.792 1.00 73.50 H new ATOM 0 HH TYR A 6 3.680 1.964 -11.803 1.00 52.15 H new ATOM 88 N THR A 7 5.364 -6.142 -7.612 1.00 21.40 N ATOM 89 CA THR A 7 5.967 -7.435 -7.311 1.00 54.11 C ATOM 90 C THR A 7 4.904 -8.521 -7.187 1.00 22.10 C ATOM 91 O THR A 7 4.987 -9.562 -7.840 1.00 33.13 O ATOM 92 CB THR A 7 6.786 -7.383 -6.008 1.00 62.10 C ATOM 93 OG1 THR A 7 6.181 -6.471 -5.085 1.00 2.03 O ATOM 94 CG2 THR A 7 8.219 -6.955 -6.287 1.00 0.34 C ATOM 0 H THR A 7 4.596 -5.880 -6.994 1.00 21.40 H new ATOM 0 HA THR A 7 6.633 -7.675 -8.140 1.00 54.11 H new ATOM 0 HB THR A 7 6.800 -8.382 -5.573 1.00 62.10 H new ATOM 0 HG1 THR A 7 6.707 -6.445 -4.259 1.00 2.03 H new ATOM 0 HG21 THR A 7 8.778 -6.925 -5.352 1.00 0.34 H new ATOM 0 HG22 THR A 7 8.686 -7.668 -6.967 1.00 0.34 H new ATOM 0 HG23 THR A 7 8.221 -5.965 -6.742 1.00 0.34 H new ATOM 102 N CYS A 8 3.906 -8.273 -6.346 1.00 0.41 N ATOM 103 CA CYS A 8 2.826 -9.229 -6.136 1.00 22.21 C ATOM 104 C CYS A 8 1.971 -9.368 -7.392 1.00 34.12 C ATOM 105 O CYS A 8 2.108 -8.592 -8.338 1.00 32.13 O ATOM 106 CB CYS A 8 1.954 -8.794 -4.957 1.00 33.43 C ATOM 107 SG CYS A 8 2.688 -9.132 -3.324 1.00 42.31 S ATOM 0 H CYS A 8 3.823 -7.417 -5.798 1.00 0.41 H new ATOM 0 HA CYS A 8 3.271 -10.199 -5.912 1.00 22.21 H new ATOM 0 HB2 CYS A 8 1.756 -7.725 -5.040 1.00 33.43 H new ATOM 0 HB3 CYS A 8 0.992 -9.302 -5.023 1.00 33.43 H new ATOM 112 N ARG A 9 1.088 -10.362 -7.393 1.00 10.42 N ATOM 113 CA ARG A 9 0.211 -10.603 -8.532 1.00 72.10 C ATOM 114 C ARG A 9 -0.718 -9.415 -8.765 1.00 0.05 C ATOM 115 O ARG A 9 -1.007 -8.635 -7.857 1.00 53.11 O ATOM 116 CB ARG A 9 -0.614 -11.872 -8.308 1.00 65.31 C ATOM 117 CG ARG A 9 -1.288 -11.928 -6.947 1.00 62.31 C ATOM 118 CD ARG A 9 -0.691 -13.021 -6.074 1.00 64.02 C ATOM 119 NE ARG A 9 -0.798 -14.338 -6.696 1.00 20.11 N ATOM 120 CZ ARG A 9 -1.931 -15.027 -6.766 1.00 73.34 C ATOM 121 NH1 ARG A 9 -3.048 -14.527 -6.257 1.00 13.22 N ATOM 122 NH2 ARG A 9 -1.949 -16.220 -7.348 1.00 40.22 N ATOM 0 H ARG A 9 0.961 -11.013 -6.618 1.00 10.42 H new ATOM 0 HA ARG A 9 0.834 -10.734 -9.417 1.00 72.10 H new ATOM 0 HB2 ARG A 9 -1.376 -11.942 -9.084 1.00 65.31 H new ATOM 0 HB3 ARG A 9 0.034 -12.741 -8.419 1.00 65.31 H new ATOM 0 HG2 ARG A 9 -1.183 -10.965 -6.448 1.00 62.31 H new ATOM 0 HG3 ARG A 9 -2.356 -12.106 -7.076 1.00 62.31 H new ATOM 0 HD2 ARG A 9 0.358 -12.797 -5.879 1.00 64.02 H new ATOM 0 HD3 ARG A 9 -1.199 -13.033 -5.110 1.00 64.02 H new ATOM 0 HE ARG A 9 0.043 -14.751 -7.099 1.00 20.11 H new ATOM 0 HH11 ARG A 9 -3.039 -13.610 -5.810 1.00 13.22 H new ATOM 0 HH12 ARG A 9 -3.917 -15.059 -6.313 1.00 13.22 H new ATOM 0 HH21 ARG A 9 -1.092 -16.608 -7.742 1.00 40.22 H new ATOM 0 HH22 ARG A 9 -2.820 -16.748 -7.401 1.00 40.22 H new ATOM 136 N PRO A 10 -1.197 -9.272 -10.009 1.00 65.44 N ATOM 137 CA PRO A 10 -2.099 -8.182 -10.390 1.00 73.14 C ATOM 138 C PRO A 10 -3.484 -8.333 -9.770 1.00 52.31 C ATOM 139 O PRO A 10 -3.904 -9.436 -9.425 1.00 62.40 O ATOM 140 CB PRO A 10 -2.180 -8.304 -11.914 1.00 63.21 C ATOM 141 CG PRO A 10 -1.875 -9.735 -12.196 1.00 43.11 C ATOM 142 CD PRO A 10 -0.894 -10.165 -11.141 1.00 4.12 C ATOM 0 HA PRO A 10 -1.736 -7.214 -10.045 1.00 73.14 H new ATOM 0 HB2 PRO A 10 -3.169 -8.030 -12.281 1.00 63.21 H new ATOM 0 HB3 PRO A 10 -1.464 -7.643 -12.403 1.00 63.21 H new ATOM 0 HG2 PRO A 10 -2.780 -10.342 -12.158 1.00 43.11 H new ATOM 0 HG3 PRO A 10 -1.453 -9.855 -13.194 1.00 43.11 H new ATOM 0 HD2 PRO A 10 -1.026 -11.213 -10.873 1.00 4.12 H new ATOM 0 HD3 PRO A 10 0.136 -10.050 -11.479 1.00 4.12 H new ATOM 150 N GLY A 11 -4.191 -7.215 -9.632 1.00 5.43 N ATOM 151 CA GLY A 11 -5.521 -7.245 -9.053 1.00 51.32 C ATOM 152 C GLY A 11 -5.499 -7.126 -7.542 1.00 71.42 C ATOM 153 O GLY A 11 -6.232 -6.323 -6.966 1.00 70.11 O ATOM 0 H GLY A 11 -3.866 -6.289 -9.911 1.00 5.43 H new ATOM 0 HA2 GLY A 11 -6.114 -6.431 -9.470 1.00 51.32 H new ATOM 0 HA3 GLY A 11 -6.015 -8.175 -9.334 1.00 51.32 H new ATOM 157 N GLN A 12 -4.658 -7.930 -6.899 1.00 43.25 N ATOM 158 CA GLN A 12 -4.546 -7.913 -5.446 1.00 1.32 C ATOM 159 C GLN A 12 -4.013 -6.570 -4.957 1.00 22.14 C ATOM 160 O GLN A 12 -2.999 -6.075 -5.450 1.00 52.43 O ATOM 161 CB GLN A 12 -3.630 -9.042 -4.970 1.00 75.22 C ATOM 162 CG GLN A 12 -4.378 -10.303 -4.567 1.00 55.33 C ATOM 163 CD GLN A 12 -5.177 -10.898 -5.710 1.00 40.03 C ATOM 164 OE1 GLN A 12 -4.728 -11.831 -6.377 1.00 1.30 O ATOM 165 NE2 GLN A 12 -6.369 -10.361 -5.943 1.00 2.31 N ATOM 0 H GLN A 12 -4.045 -8.601 -7.362 1.00 43.25 H new ATOM 0 HA GLN A 12 -5.542 -8.062 -5.029 1.00 1.32 H new ATOM 0 HB2 GLN A 12 -2.925 -9.286 -5.765 1.00 75.22 H new ATOM 0 HB3 GLN A 12 -3.044 -8.690 -4.121 1.00 75.22 H new ATOM 0 HG2 GLN A 12 -3.665 -11.043 -4.203 1.00 55.33 H new ATOM 0 HG3 GLN A 12 -5.050 -10.074 -3.740 1.00 55.33 H new ATOM 0 HE21 GLN A 12 -6.702 -9.589 -5.366 1.00 2.31 H new ATOM 0 HE22 GLN A 12 -6.951 -10.721 -6.699 1.00 2.31 H new ATOM 174 N THR A 13 -4.703 -5.984 -3.983 1.00 24.35 N ATOM 175 CA THR A 13 -4.300 -4.698 -3.427 1.00 62.44 C ATOM 176 C THR A 13 -3.271 -4.877 -2.317 1.00 11.12 C ATOM 177 O THR A 13 -3.326 -5.843 -1.555 1.00 63.13 O ATOM 178 CB THR A 13 -5.509 -3.923 -2.872 1.00 11.22 C ATOM 179 OG1 THR A 13 -5.093 -2.633 -2.408 1.00 72.34 O ATOM 180 CG2 THR A 13 -6.166 -4.689 -1.733 1.00 54.45 C ATOM 0 H THR A 13 -5.544 -6.380 -3.563 1.00 24.35 H new ATOM 0 HA THR A 13 -3.855 -4.127 -4.242 1.00 62.44 H new ATOM 0 HB THR A 13 -6.236 -3.803 -3.675 1.00 11.22 H new ATOM 0 HG1 THR A 13 -5.868 -2.146 -2.058 1.00 72.34 H new ATOM 0 HG21 THR A 13 -7.018 -4.122 -1.357 1.00 54.45 H new ATOM 0 HG22 THR A 13 -6.507 -5.659 -2.096 1.00 54.45 H new ATOM 0 HG23 THR A 13 -5.444 -4.836 -0.929 1.00 54.45 H new ATOM 188 N CYS A 14 -2.334 -3.939 -2.229 1.00 24.33 N ATOM 189 CA CYS A 14 -1.292 -3.992 -1.210 1.00 64.35 C ATOM 190 C CYS A 14 -1.821 -3.506 0.135 1.00 1.54 C ATOM 191 O CYS A 14 -2.458 -2.455 0.221 1.00 32.45 O ATOM 192 CB CYS A 14 -0.091 -3.145 -1.635 1.00 43.13 C ATOM 193 SG CYS A 14 1.195 -2.983 -0.355 1.00 62.11 S ATOM 0 H CYS A 14 -2.275 -3.133 -2.851 1.00 24.33 H new ATOM 0 HA CYS A 14 -0.976 -5.030 -1.102 1.00 64.35 H new ATOM 0 HB2 CYS A 14 0.353 -3.586 -2.527 1.00 43.13 H new ATOM 0 HB3 CYS A 14 -0.441 -2.150 -1.911 1.00 43.13 H new ATOM 198 N CYS A 15 -1.552 -4.276 1.184 1.00 13.02 N ATOM 199 CA CYS A 15 -2.001 -3.925 2.526 1.00 24.03 C ATOM 200 C CYS A 15 -0.815 -3.789 3.478 1.00 51.24 C ATOM 201 O CYS A 15 0.234 -4.398 3.269 1.00 21.24 O ATOM 202 CB CYS A 15 -2.973 -4.981 3.054 1.00 34.42 C ATOM 203 SG CYS A 15 -2.401 -6.696 2.831 1.00 33.53 S ATOM 0 H CYS A 15 -1.025 -5.148 1.130 1.00 13.02 H new ATOM 0 HA CYS A 15 -2.513 -2.964 2.471 1.00 24.03 H new ATOM 0 HB2 CYS A 15 -3.146 -4.802 4.115 1.00 34.42 H new ATOM 0 HB3 CYS A 15 -3.932 -4.861 2.550 1.00 34.42 H new ATOM 208 N ARG A 16 -0.991 -2.986 4.522 1.00 42.53 N ATOM 209 CA ARG A 16 0.064 -2.768 5.504 1.00 20.34 C ATOM 210 C ARG A 16 -0.268 -3.464 6.821 1.00 15.44 C ATOM 211 O ARG A 16 -0.040 -2.916 7.899 1.00 13.12 O ATOM 212 CB ARG A 16 0.268 -1.271 5.743 1.00 74.10 C ATOM 213 CG ARG A 16 1.709 -0.892 6.042 1.00 30.50 C ATOM 214 CD ARG A 16 1.979 -0.867 7.538 1.00 2.53 C ATOM 215 NE ARG A 16 3.110 -0.007 7.875 1.00 5.53 N ATOM 216 CZ ARG A 16 3.686 0.015 9.072 1.00 25.31 C ATOM 217 NH1 ARG A 16 3.240 -0.773 10.041 1.00 71.15 N ATOM 218 NH2 ARG A 16 4.712 0.825 9.302 1.00 71.11 N ATOM 0 H ARG A 16 -1.854 -2.476 4.710 1.00 42.53 H new ATOM 0 HA ARG A 16 0.986 -3.194 5.109 1.00 20.34 H new ATOM 0 HB2 ARG A 16 -0.068 -0.722 4.863 1.00 74.10 H new ATOM 0 HB3 ARG A 16 -0.362 -0.956 6.575 1.00 74.10 H new ATOM 0 HG2 ARG A 16 2.381 -1.604 5.562 1.00 30.50 H new ATOM 0 HG3 ARG A 16 1.925 0.088 5.616 1.00 30.50 H new ATOM 0 HD2 ARG A 16 1.089 -0.517 8.061 1.00 2.53 H new ATOM 0 HD3 ARG A 16 2.177 -1.880 7.888 1.00 2.53 H new ATOM 0 HE ARG A 16 3.478 0.611 7.152 1.00 5.53 H new ATOM 0 HH11 ARG A 16 2.453 -1.398 9.868 1.00 71.15 H new ATOM 0 HH12 ARG A 16 3.684 -0.754 10.959 1.00 71.15 H new ATOM 0 HH21 ARG A 16 5.059 1.432 8.559 1.00 71.11 H new ATOM 0 HH22 ARG A 16 5.153 0.841 10.222 1.00 71.11 H new ATOM 232 N GLY A 17 -0.810 -4.674 6.726 1.00 61.24 N ATOM 233 CA GLY A 17 -1.166 -5.424 7.916 1.00 23.11 C ATOM 234 C GLY A 17 0.050 -5.888 8.694 1.00 72.33 C ATOM 235 O GLY A 17 0.449 -5.256 9.673 1.00 54.13 O ATOM 0 H GLY A 17 -1.009 -5.149 5.845 1.00 61.24 H new ATOM 0 HA2 GLY A 17 -1.790 -4.804 8.559 1.00 23.11 H new ATOM 0 HA3 GLY A 17 -1.763 -6.290 7.631 1.00 23.11 H new ATOM 239 N LEU A 18 0.640 -6.996 8.260 1.00 71.43 N ATOM 240 CA LEU A 18 1.817 -7.547 8.923 1.00 0.50 C ATOM 241 C LEU A 18 2.896 -6.481 9.089 1.00 30.35 C ATOM 242 O LEU A 18 2.844 -5.426 8.457 1.00 11.22 O ATOM 243 CB LEU A 18 2.370 -8.729 8.126 1.00 43.25 C ATOM 244 CG LEU A 18 1.485 -9.975 8.071 1.00 5.34 C ATOM 245 CD1 LEU A 18 2.023 -10.967 7.052 1.00 73.12 C ATOM 246 CD2 LEU A 18 1.388 -10.620 9.446 1.00 0.22 C ATOM 0 H LEU A 18 0.323 -7.531 7.452 1.00 71.43 H new ATOM 0 HA LEU A 18 1.518 -7.893 9.912 1.00 0.50 H new ATOM 0 HB2 LEU A 18 2.559 -8.397 7.105 1.00 43.25 H new ATOM 0 HB3 LEU A 18 3.333 -9.010 8.553 1.00 43.25 H new ATOM 0 HG LEU A 18 0.484 -9.674 7.761 1.00 5.34 H new ATOM 0 HD11 LEU A 18 1.381 -11.847 7.027 1.00 73.12 H new ATOM 0 HD12 LEU A 18 2.041 -10.502 6.066 1.00 73.12 H new ATOM 0 HD13 LEU A 18 3.034 -11.264 7.332 1.00 73.12 H new ATOM 0 HD21 LEU A 18 0.755 -11.505 9.389 1.00 0.22 H new ATOM 0 HD22 LEU A 18 2.384 -10.907 9.784 1.00 0.22 H new ATOM 0 HD23 LEU A 18 0.956 -9.910 10.151 1.00 0.22 H new ATOM 258 N HIS A 19 3.875 -6.766 9.943 1.00 54.31 N ATOM 259 CA HIS A 19 4.968 -5.833 10.190 1.00 4.03 C ATOM 260 C HIS A 19 5.591 -5.365 8.878 1.00 31.42 C ATOM 261 O HIS A 19 6.016 -4.217 8.756 1.00 72.43 O ATOM 262 CB HIS A 19 6.035 -6.486 11.070 1.00 73.30 C ATOM 263 CG HIS A 19 5.586 -6.722 12.479 1.00 23.44 C ATOM 264 ND1 HIS A 19 5.567 -5.732 13.439 1.00 63.21 N ATOM 265 CD2 HIS A 19 5.137 -7.844 13.089 1.00 14.13 C ATOM 266 CE1 HIS A 19 5.127 -6.235 14.579 1.00 42.05 C ATOM 267 NE2 HIS A 19 4.858 -7.515 14.393 1.00 3.21 N ATOM 0 H HIS A 19 3.933 -7.635 10.475 1.00 54.31 H new ATOM 0 HA HIS A 19 4.561 -4.965 10.708 1.00 4.03 H new ATOM 0 HB2 HIS A 19 6.328 -7.438 10.626 1.00 73.30 H new ATOM 0 HB3 HIS A 19 6.922 -5.853 11.081 1.00 73.30 H new ATOM 0 HD2 HIS A 19 5.020 -8.817 12.635 1.00 14.13 H new ATOM 0 HE1 HIS A 19 5.008 -5.692 15.505 1.00 42.05 H new ATOM 0 HE2 HIS A 19 4.501 -8.155 15.103 1.00 3.21 H new ATOM 275 N GLY A 20 5.642 -6.264 7.899 1.00 0.14 N ATOM 276 CA GLY A 20 6.215 -5.925 6.610 1.00 1.51 C ATOM 277 C GLY A 20 5.161 -5.754 5.534 1.00 63.51 C ATOM 278 O GLY A 20 4.150 -6.457 5.529 1.00 41.11 O ATOM 0 H GLY A 20 5.297 -7.221 7.976 1.00 0.14 H new ATOM 0 HA2 GLY A 20 6.789 -5.003 6.702 1.00 1.51 H new ATOM 0 HA3 GLY A 20 6.913 -6.706 6.309 1.00 1.51 H new ATOM 282 N TYR A 21 5.396 -4.819 4.621 1.00 42.31 N ATOM 283 CA TYR A 21 4.457 -4.556 3.537 1.00 1.50 C ATOM 284 C TYR A 21 4.100 -5.843 2.801 1.00 32.20 C ATOM 285 O TYR A 21 4.978 -6.585 2.362 1.00 34.01 O ATOM 286 CB TYR A 21 5.049 -3.542 2.556 1.00 11.23 C ATOM 287 CG TYR A 21 4.902 -2.106 3.007 1.00 33.11 C ATOM 288 CD1 TYR A 21 6.013 -1.351 3.359 1.00 5.34 C ATOM 289 CD2 TYR A 21 3.651 -1.505 3.082 1.00 62.23 C ATOM 290 CE1 TYR A 21 5.884 -0.039 3.773 1.00 51.24 C ATOM 291 CE2 TYR A 21 3.512 -0.194 3.492 1.00 4.42 C ATOM 292 CZ TYR A 21 4.631 0.535 3.837 1.00 45.42 C ATOM 293 OH TYR A 21 4.497 1.842 4.248 1.00 62.23 O ATOM 0 H TYR A 21 6.229 -4.230 4.610 1.00 42.31 H new ATOM 0 HA TYR A 21 3.547 -4.143 3.972 1.00 1.50 H new ATOM 0 HB2 TYR A 21 6.107 -3.763 2.413 1.00 11.23 H new ATOM 0 HB3 TYR A 21 4.564 -3.661 1.587 1.00 11.23 H new ATOM 0 HD1 TYR A 21 6.995 -1.797 3.308 1.00 5.34 H new ATOM 0 HD2 TYR A 21 2.772 -2.073 2.815 1.00 62.23 H new ATOM 0 HE1 TYR A 21 6.758 0.534 4.045 1.00 51.24 H new ATOM 0 HE2 TYR A 21 2.533 0.258 3.542 1.00 4.42 H new ATOM 0 HH TYR A 21 3.550 2.093 4.236 1.00 62.23 H new ATOM 303 N GLY A 22 2.802 -6.102 2.670 1.00 41.44 N ATOM 304 CA GLY A 22 2.350 -7.299 1.986 1.00 34.11 C ATOM 305 C GLY A 22 1.170 -7.034 1.072 1.00 71.22 C ATOM 306 O GLY A 22 0.646 -5.921 1.029 1.00 51.32 O ATOM 0 H GLY A 22 2.056 -5.504 3.025 1.00 41.44 H new ATOM 0 HA2 GLY A 22 3.172 -7.712 1.402 1.00 34.11 H new ATOM 0 HA3 GLY A 22 2.072 -8.052 2.723 1.00 34.11 H new ATOM 310 N CYS A 23 0.751 -8.059 0.337 1.00 20.11 N ATOM 311 CA CYS A 23 -0.373 -7.932 -0.583 1.00 22.31 C ATOM 312 C CYS A 23 -1.505 -8.878 -0.193 1.00 23.44 C ATOM 313 O CYS A 23 -1.310 -10.090 -0.095 1.00 21.43 O ATOM 314 CB CYS A 23 0.079 -8.223 -2.016 1.00 35.14 C ATOM 315 SG CYS A 23 1.033 -9.764 -2.196 1.00 70.21 S ATOM 0 H CYS A 23 1.173 -8.987 0.361 1.00 20.11 H new ATOM 0 HA CYS A 23 -0.743 -6.908 -0.526 1.00 22.31 H new ATOM 0 HB2 CYS A 23 -0.799 -8.275 -2.659 1.00 35.14 H new ATOM 0 HB3 CYS A 23 0.685 -7.389 -2.371 1.00 35.14 H new ATOM 320 N CYS A 24 -2.688 -8.316 0.029 1.00 32.40 N ATOM 321 CA CYS A 24 -3.852 -9.108 0.409 1.00 51.13 C ATOM 322 C CYS A 24 -5.136 -8.476 -0.121 1.00 70.04 C ATOM 323 O CYS A 24 -5.211 -7.261 -0.307 1.00 24.32 O ATOM 324 CB CYS A 24 -3.928 -9.244 1.931 1.00 52.33 C ATOM 325 SG CYS A 24 -4.259 -7.678 2.801 1.00 3.03 S ATOM 0 H CYS A 24 -2.866 -7.315 -0.048 1.00 32.40 H new ATOM 0 HA CYS A 24 -3.746 -10.099 -0.033 1.00 51.13 H new ATOM 0 HB2 CYS A 24 -4.711 -9.960 2.183 1.00 52.33 H new ATOM 0 HB3 CYS A 24 -2.988 -9.658 2.296 1.00 52.33 H new