USER MOD reduce.3.24.130724 H: found=0, std=0, add=157, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 157 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 GLU N :NH3+ 137:sc= 0.018 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= -1.27! K(o=-1.3!,f=-0.046) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0.0257 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= 0 K(o=0,f=-0.56) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.0331 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -2.600 -12.387 15.222 1.00 11.07 N ATOM 2 CA GLU A 1 -3.766 -11.739 14.592 1.00 10.91 C ATOM 3 C GLU A 1 -3.452 -11.421 13.136 1.00 10.31 C ATOM 4 O GLU A 1 -2.344 -10.983 12.811 1.00 10.39 O ATOM 5 CB GLU A 1 -4.139 -10.465 15.360 1.00 11.46 C ATOM 6 CG GLU A 1 -5.313 -9.701 14.759 1.00 11.88 C ATOM 7 CD GLU A 1 -6.583 -10.523 14.698 1.00 12.36 C ATOM 8 OE1 GLU A 1 -6.654 -11.449 13.870 1.00 12.67 O ATOM 9 OE2 GLU A 1 -7.514 -10.245 15.481 1.00 12.57 O ATOM 0 H1 GLU A 1 -2.451 -11.987 16.170 1.00 11.07 H new ATOM 0 H2 GLU A 1 -2.772 -13.410 15.301 1.00 11.07 H new ATOM 0 H3 GLU A 1 -1.754 -12.222 14.639 1.00 11.07 H new ATOM 0 HA GLU A 1 -4.618 -12.418 14.624 1.00 10.91 H new ATOM 0 HB2 GLU A 1 -4.380 -10.731 16.389 1.00 11.46 H new ATOM 0 HB3 GLU A 1 -3.271 -9.807 15.396 1.00 11.46 H new ATOM 0 HG2 GLU A 1 -5.496 -8.803 15.349 1.00 11.88 H new ATOM 0 HG3 GLU A 1 -5.050 -9.373 13.753 1.00 11.88 H new ATOM 18 N ASN A 2 -4.423 -11.648 12.262 1.00 9.93 N ATOM 19 CA ASN A 2 -4.227 -11.448 10.835 1.00 9.61 C ATOM 20 C ASN A 2 -4.401 -9.974 10.486 1.00 8.60 C ATOM 21 O ASN A 2 -5.239 -9.290 11.071 1.00 8.69 O ATOM 22 CB ASN A 2 -5.213 -12.299 10.033 1.00 9.95 C ATOM 23 CG ASN A 2 -4.866 -12.343 8.556 1.00 10.30 C ATOM 24 OD1 ASN A 2 -5.749 -12.363 7.698 1.00 10.64 O ATOM 25 ND2 ASN A 2 -3.575 -12.386 8.250 1.00 10.46 N ATOM 0 H ASN A 2 -5.356 -11.971 12.518 1.00 9.93 H new ATOM 0 HA ASN A 2 -3.214 -11.757 10.577 1.00 9.61 H new ATOM 0 HB2 ASN A 2 -5.223 -13.313 10.432 1.00 9.95 H new ATOM 0 HB3 ASN A 2 -6.219 -11.898 10.156 1.00 9.95 H new ATOM 0 HD21 ASN A 2 -3.284 -12.438 7.274 1.00 10.46 H new ATOM 0 HD22 ASN A 2 -2.874 -12.367 8.991 1.00 10.46 H new ATOM 32 N PHE A 3 -3.611 -9.498 9.537 1.00 7.87 N ATOM 33 CA PHE A 3 -3.631 -8.094 9.155 1.00 7.00 C ATOM 34 C PHE A 3 -4.354 -7.902 7.828 1.00 6.43 C ATOM 35 O PHE A 3 -4.818 -8.865 7.220 1.00 6.59 O ATOM 36 CB PHE A 3 -2.201 -7.541 9.068 1.00 6.82 C ATOM 37 CG PHE A 3 -1.311 -8.286 8.104 1.00 6.69 C ATOM 38 CD1 PHE A 3 -0.619 -9.420 8.505 1.00 6.74 C ATOM 39 CD2 PHE A 3 -1.161 -7.846 6.798 1.00 6.86 C ATOM 40 CE1 PHE A 3 0.205 -10.093 7.624 1.00 7.01 C ATOM 41 CE2 PHE A 3 -0.340 -8.518 5.912 1.00 7.14 C ATOM 42 CZ PHE A 3 0.320 -9.679 6.330 1.00 7.23 C ATOM 0 H PHE A 3 -2.944 -10.066 9.014 1.00 7.87 H new ATOM 0 HA PHE A 3 -4.174 -7.542 9.922 1.00 7.00 H new ATOM 0 HB2 PHE A 3 -2.245 -6.494 8.770 1.00 6.82 H new ATOM 0 HB3 PHE A 3 -1.750 -7.571 10.060 1.00 6.82 H new ATOM 0 HD1 PHE A 3 -0.726 -9.780 9.517 1.00 6.74 H new ATOM 0 HD2 PHE A 3 -1.693 -6.966 6.468 1.00 6.86 H new ATOM 0 HE1 PHE A 3 0.762 -10.954 7.963 1.00 7.01 H new ATOM 0 HE2 PHE A 3 -0.209 -8.150 4.905 1.00 7.14 H new ATOM 0 HZ PHE A 3 0.918 -10.245 5.631 1.00 7.23 H new ATOM 52 N ALA A 4 -4.433 -6.658 7.381 1.00 6.08 N ATOM 53 CA ALA A 4 -5.105 -6.336 6.126 1.00 5.81 C ATOM 54 C ALA A 4 -4.170 -5.564 5.200 1.00 5.00 C ATOM 55 O ALA A 4 -3.213 -4.934 5.656 1.00 5.38 O ATOM 56 CB ALA A 4 -6.377 -5.544 6.391 1.00 6.48 C ATOM 0 H ALA A 4 -4.040 -5.852 7.868 1.00 6.08 H new ATOM 0 HA ALA A 4 -5.380 -7.268 5.632 1.00 5.81 H new ATOM 0 HB1 ALA A 4 -6.865 -5.312 5.444 1.00 6.48 H new ATOM 0 HB2 ALA A 4 -7.051 -6.135 7.012 1.00 6.48 H new ATOM 0 HB3 ALA A 4 -6.127 -4.617 6.907 1.00 6.48 H new ATOM 62 N ALA A 5 -4.455 -5.612 3.903 1.00 4.25 N ATOM 63 CA ALA A 5 -3.593 -4.983 2.907 1.00 3.75 C ATOM 64 C ALA A 5 -4.091 -3.585 2.550 1.00 2.88 C ATOM 65 O ALA A 5 -5.257 -3.257 2.775 1.00 2.82 O ATOM 66 CB ALA A 5 -3.496 -5.850 1.655 1.00 4.11 C ATOM 0 H ALA A 5 -5.275 -6.079 3.516 1.00 4.25 H new ATOM 0 HA ALA A 5 -2.598 -4.886 3.341 1.00 3.75 H new ATOM 0 HB1 ALA A 5 -2.849 -5.364 0.925 1.00 4.11 H new ATOM 0 HB2 ALA A 5 -3.080 -6.823 1.917 1.00 4.11 H new ATOM 0 HB3 ALA A 5 -4.490 -5.984 1.227 1.00 4.11 H new ATOM 72 N GLY A 6 -3.206 -2.768 1.991 1.00 2.74 N ATOM 73 CA GLY A 6 -3.571 -1.405 1.647 1.00 2.30 C ATOM 74 C GLY A 6 -3.548 -1.150 0.154 1.00 1.68 C ATOM 75 O GLY A 6 -4.205 -0.234 -0.336 1.00 1.87 O ATOM 0 H GLY A 6 -2.244 -3.024 1.770 1.00 2.74 H new ATOM 0 HA2 GLY A 6 -4.568 -1.193 2.032 1.00 2.30 H new ATOM 0 HA3 GLY A 6 -2.886 -0.715 2.139 1.00 2.30 H new ATOM 79 N CYS A 7 -2.794 -1.961 -0.578 1.00 1.15 N ATOM 80 CA CYS A 7 -2.705 -1.808 -2.022 1.00 0.57 C ATOM 81 C CYS A 7 -3.115 -3.095 -2.732 1.00 0.33 C ATOM 82 O CYS A 7 -4.300 -3.336 -2.959 1.00 0.42 O ATOM 83 CB CYS A 7 -1.294 -1.371 -2.447 1.00 0.25 C ATOM 84 SG CYS A 7 -0.956 0.397 -2.201 1.00 0.60 S ATOM 0 H CYS A 7 -2.239 -2.727 -0.197 1.00 1.15 H new ATOM 0 HA CYS A 7 -3.400 -1.023 -2.318 1.00 0.57 H new ATOM 0 HB2 CYS A 7 -0.562 -1.951 -1.885 1.00 0.25 H new ATOM 0 HB3 CYS A 7 -1.153 -1.613 -3.500 1.00 0.25 H new ATOM 89 N ALA A 8 -2.136 -3.914 -3.082 1.00 0.38 N ATOM 90 CA ALA A 8 -2.394 -5.196 -3.720 1.00 0.26 C ATOM 91 C ALA A 8 -2.506 -6.295 -2.673 1.00 0.32 C ATOM 92 O ALA A 8 -2.399 -6.027 -1.480 1.00 0.44 O ATOM 93 CB ALA A 8 -1.280 -5.514 -4.699 1.00 0.28 C ATOM 0 H ALA A 8 -1.147 -3.712 -2.934 1.00 0.38 H new ATOM 0 HA ALA A 8 -3.338 -5.139 -4.262 1.00 0.26 H new ATOM 0 HB1 ALA A 8 -1.477 -6.475 -5.175 1.00 0.28 H new ATOM 0 HB2 ALA A 8 -1.231 -4.735 -5.460 1.00 0.28 H new ATOM 0 HB3 ALA A 8 -0.330 -5.561 -4.167 1.00 0.28 H new ATOM 99 N THR A 9 -2.674 -7.534 -3.117 1.00 0.43 N ATOM 100 CA THR A 9 -2.739 -8.664 -2.201 1.00 0.60 C ATOM 101 C THR A 9 -1.365 -8.965 -1.603 1.00 0.52 C ATOM 102 O THR A 9 -1.230 -9.795 -0.702 1.00 0.95 O ATOM 103 CB THR A 9 -3.303 -9.914 -2.902 1.00 0.85 C ATOM 104 OG1 THR A 9 -2.739 -10.042 -4.217 1.00 1.36 O ATOM 105 CG2 THR A 9 -4.819 -9.832 -2.997 1.00 1.67 C ATOM 0 H THR A 9 -2.767 -7.781 -4.102 1.00 0.43 H new ATOM 0 HA THR A 9 -3.415 -8.392 -1.390 1.00 0.60 H new ATOM 0 HB THR A 9 -3.035 -10.790 -2.312 1.00 0.85 H new ATOM 0 HG1 THR A 9 -3.103 -10.841 -4.653 1.00 1.36 H new ATOM 0 HG21 THR A 9 -5.201 -10.723 -3.495 1.00 1.67 H new ATOM 0 HG22 THR A 9 -5.243 -9.766 -1.995 1.00 1.67 H new ATOM 0 HG23 THR A 9 -5.100 -8.948 -3.569 1.00 1.67 H new ATOM 113 N GLY A 10 -0.350 -8.278 -2.114 1.00 0.26 N ATOM 114 CA GLY A 10 0.982 -8.373 -1.560 1.00 0.25 C ATOM 115 C GLY A 10 1.623 -7.005 -1.467 1.00 0.22 C ATOM 116 O GLY A 10 2.847 -6.881 -1.435 1.00 0.34 O ATOM 0 H GLY A 10 -0.431 -7.649 -2.913 1.00 0.26 H new ATOM 0 HA2 GLY A 10 0.938 -8.827 -0.570 1.00 0.25 H new ATOM 0 HA3 GLY A 10 1.594 -9.025 -2.183 1.00 0.25 H new ATOM 120 N TYR A 11 0.786 -5.968 -1.441 1.00 0.14 N ATOM 121 CA TYR A 11 1.259 -4.589 -1.364 1.00 0.14 C ATOM 122 C TYR A 11 0.456 -3.821 -0.324 1.00 0.19 C ATOM 123 O TYR A 11 -0.685 -4.165 -0.030 1.00 0.39 O ATOM 124 CB TYR A 11 1.149 -3.868 -2.717 1.00 0.17 C ATOM 125 CG TYR A 11 2.207 -4.241 -3.739 1.00 0.17 C ATOM 126 CD1 TYR A 11 2.252 -5.523 -4.270 1.00 0.33 C ATOM 127 CD2 TYR A 11 3.167 -3.331 -4.147 1.00 0.27 C ATOM 128 CE1 TYR A 11 3.220 -5.882 -5.185 1.00 0.39 C ATOM 129 CE2 TYR A 11 4.139 -3.681 -5.060 1.00 0.31 C ATOM 130 CZ TYR A 11 4.127 -4.890 -5.637 1.00 0.31 C ATOM 131 OH TYR A 11 5.137 -5.306 -6.483 1.00 0.41 O ATOM 0 H TYR A 11 -0.229 -6.060 -1.472 1.00 0.14 H new ATOM 0 HA TYR A 11 2.311 -4.622 -1.080 1.00 0.14 H new ATOM 0 HB2 TYR A 11 0.167 -4.076 -3.142 1.00 0.17 H new ATOM 0 HB3 TYR A 11 1.199 -2.793 -2.542 1.00 0.17 H new ATOM 0 HD1 TYR A 11 1.517 -6.252 -3.962 1.00 0.33 H new ATOM 0 HD2 TYR A 11 3.154 -2.329 -3.743 1.00 0.27 H new ATOM 0 HE1 TYR A 11 3.286 -6.897 -5.549 1.00 0.39 H new ATOM 0 HE2 TYR A 11 4.916 -2.975 -5.312 1.00 0.31 H new ATOM 0 HH TYR A 11 5.696 -4.539 -6.727 1.00 0.41 H new ATOM 141 N GLN A 12 1.041 -2.769 0.208 1.00 0.15 N ATOM 142 CA GLN A 12 0.405 -1.997 1.261 1.00 0.21 C ATOM 143 C GLN A 12 0.754 -0.525 1.095 1.00 0.19 C ATOM 144 O GLN A 12 1.780 -0.204 0.494 1.00 0.23 O ATOM 145 CB GLN A 12 0.898 -2.524 2.608 1.00 0.34 C ATOM 146 CG GLN A 12 0.250 -1.889 3.828 1.00 1.14 C ATOM 147 CD GLN A 12 0.770 -2.482 5.123 1.00 1.18 C ATOM 148 OE1 GLN A 12 1.933 -2.874 5.216 1.00 1.35 O ATOM 149 NE2 GLN A 12 -0.097 -2.582 6.122 1.00 1.89 N ATOM 0 H GLN A 12 1.960 -2.426 -0.071 1.00 0.15 H new ATOM 0 HA GLN A 12 -0.679 -2.096 1.209 1.00 0.21 H new ATOM 0 HB2 GLN A 12 0.726 -3.600 2.644 1.00 0.34 H new ATOM 0 HB3 GLN A 12 1.976 -2.371 2.668 1.00 0.34 H new ATOM 0 HG2 GLN A 12 0.438 -0.815 3.820 1.00 1.14 H new ATOM 0 HG3 GLN A 12 -0.830 -2.024 3.776 1.00 1.14 H new ATOM 0 HE21 GLN A 12 -1.052 -2.245 6.004 1.00 1.89 H new ATOM 0 HE22 GLN A 12 0.192 -2.996 7.008 1.00 1.89 H new ATOM 158 N ARG A 13 -0.088 0.371 1.613 1.00 0.29 N ATOM 159 CA ARG A 13 0.200 1.793 1.527 1.00 0.28 C ATOM 160 C ARG A 13 1.020 2.217 2.718 1.00 0.28 C ATOM 161 O ARG A 13 0.608 2.065 3.870 1.00 0.54 O ATOM 162 CB ARG A 13 -1.063 2.654 1.436 1.00 0.47 C ATOM 163 CG ARG A 13 -1.830 2.450 0.144 1.00 1.48 C ATOM 164 CD ARG A 13 -3.020 3.390 0.017 1.00 1.60 C ATOM 165 NE ARG A 13 -3.669 3.249 -1.287 1.00 1.99 N ATOM 166 CZ ARG A 13 -4.703 3.983 -1.697 1.00 2.42 C ATOM 167 NH1 ARG A 13 -5.235 4.909 -0.910 1.00 2.41 N ATOM 168 NH2 ARG A 13 -5.203 3.780 -2.905 1.00 3.36 N ATOM 0 H ARG A 13 -0.960 0.137 2.088 1.00 0.29 H new ATOM 0 HA ARG A 13 0.759 1.950 0.605 1.00 0.28 H new ATOM 0 HB2 ARG A 13 -1.715 2.423 2.279 1.00 0.47 H new ATOM 0 HB3 ARG A 13 -0.787 3.705 1.525 1.00 0.47 H new ATOM 0 HG2 ARG A 13 -1.159 2.603 -0.701 1.00 1.48 H new ATOM 0 HG3 ARG A 13 -2.179 1.419 0.091 1.00 1.48 H new ATOM 0 HD2 ARG A 13 -3.739 3.180 0.809 1.00 1.60 H new ATOM 0 HD3 ARG A 13 -2.689 4.420 0.152 1.00 1.60 H new ATOM 0 HE ARG A 13 -3.305 2.541 -1.925 1.00 1.99 H new ATOM 0 HH11 ARG A 13 -4.853 5.067 0.022 1.00 2.41 H new ATOM 0 HH12 ARG A 13 -6.026 5.463 -1.237 1.00 2.41 H new ATOM 0 HH21 ARG A 13 -4.797 3.068 -3.512 1.00 3.36 H new ATOM 0 HH22 ARG A 13 -5.994 4.336 -3.229 1.00 3.36 H new ATOM 182 N THR A 14 2.187 2.728 2.419 1.00 0.17 N ATOM 183 CA THR A 14 3.131 3.152 3.423 1.00 0.31 C ATOM 184 C THR A 14 2.763 4.535 3.957 1.00 0.20 C ATOM 185 O THR A 14 1.640 5.000 3.755 1.00 0.18 O ATOM 186 CB THR A 14 4.535 3.162 2.807 1.00 0.50 C ATOM 187 OG1 THR A 14 4.589 4.114 1.733 1.00 0.51 O ATOM 188 CG2 THR A 14 4.867 1.776 2.272 1.00 0.70 C ATOM 0 H THR A 14 2.513 2.863 1.462 1.00 0.17 H new ATOM 0 HA THR A 14 3.108 2.458 4.263 1.00 0.31 H new ATOM 0 HB THR A 14 5.259 3.441 3.572 1.00 0.50 H new ATOM 0 HG1 THR A 14 5.488 4.118 1.344 1.00 0.51 H new ATOM 0 HG21 THR A 14 5.865 1.784 1.834 1.00 0.70 H new ATOM 0 HG22 THR A 14 4.834 1.054 3.088 1.00 0.70 H new ATOM 0 HG23 THR A 14 4.139 1.496 1.510 1.00 0.70 H new ATOM 196 N ALA A 15 3.707 5.194 4.621 1.00 0.32 N ATOM 197 CA ALA A 15 3.458 6.504 5.217 1.00 0.33 C ATOM 198 C ALA A 15 2.973 7.518 4.182 1.00 0.35 C ATOM 199 O ALA A 15 2.248 8.455 4.515 1.00 0.73 O ATOM 200 CB ALA A 15 4.716 7.017 5.898 1.00 0.56 C ATOM 0 H ALA A 15 4.654 4.842 4.761 1.00 0.32 H new ATOM 0 HA ALA A 15 2.667 6.383 5.957 1.00 0.33 H new ATOM 0 HB1 ALA A 15 4.518 7.994 6.339 1.00 0.56 H new ATOM 0 HB2 ALA A 15 5.016 6.320 6.680 1.00 0.56 H new ATOM 0 HB3 ALA A 15 5.517 7.105 5.164 1.00 0.56 H new ATOM 206 N ASP A 16 3.362 7.320 2.928 1.00 0.39 N ATOM 207 CA ASP A 16 3.003 8.257 1.867 1.00 0.54 C ATOM 208 C ASP A 16 1.815 7.762 1.069 1.00 0.52 C ATOM 209 O ASP A 16 1.390 8.410 0.116 1.00 0.85 O ATOM 210 CB ASP A 16 4.177 8.480 0.908 1.00 0.79 C ATOM 211 CG ASP A 16 5.479 8.773 1.619 1.00 1.57 C ATOM 212 OD1 ASP A 16 5.732 9.958 1.923 1.00 2.08 O ATOM 213 OD2 ASP A 16 6.242 7.827 1.882 1.00 2.45 O ATOM 0 H ASP A 16 3.922 6.525 2.621 1.00 0.39 H new ATOM 0 HA ASP A 16 2.743 9.197 2.354 1.00 0.54 H new ATOM 0 HB2 ASP A 16 4.302 7.595 0.285 1.00 0.79 H new ATOM 0 HB3 ASP A 16 3.940 9.309 0.241 1.00 0.79 H new ATOM 218 N GLY A 17 1.280 6.619 1.456 1.00 0.25 N ATOM 219 CA GLY A 17 0.205 6.024 0.693 1.00 0.33 C ATOM 220 C GLY A 17 0.727 5.292 -0.524 1.00 0.29 C ATOM 221 O GLY A 17 -0.033 4.910 -1.413 1.00 0.41 O ATOM 0 H GLY A 17 1.568 6.093 2.281 1.00 0.25 H new ATOM 0 HA2 GLY A 17 -0.351 5.331 1.325 1.00 0.33 H new ATOM 0 HA3 GLY A 17 -0.493 6.800 0.380 1.00 0.33 H new ATOM 225 N ARG A 18 2.033 5.090 -0.551 1.00 0.25 N ATOM 226 CA ARG A 18 2.690 4.448 -1.678 1.00 0.29 C ATOM 227 C ARG A 18 2.635 2.933 -1.535 1.00 0.24 C ATOM 228 O ARG A 18 2.749 2.403 -0.433 1.00 0.40 O ATOM 229 CB ARG A 18 4.136 4.925 -1.781 1.00 0.41 C ATOM 230 CG ARG A 18 4.265 6.371 -2.230 1.00 1.25 C ATOM 231 CD ARG A 18 5.677 6.893 -2.031 1.00 1.66 C ATOM 232 NE ARG A 18 6.679 5.991 -2.586 1.00 2.09 N ATOM 233 CZ ARG A 18 7.954 5.983 -2.217 1.00 2.82 C ATOM 234 NH1 ARG A 18 8.395 6.840 -1.301 1.00 3.23 N ATOM 235 NH2 ARG A 18 8.787 5.114 -2.765 1.00 3.63 N ATOM 0 H ARG A 18 2.665 5.364 0.202 1.00 0.25 H new ATOM 0 HA ARG A 18 2.165 4.723 -2.593 1.00 0.29 H new ATOM 0 HB2 ARG A 18 4.619 4.809 -0.811 1.00 0.41 H new ATOM 0 HB3 ARG A 18 4.672 4.286 -2.482 1.00 0.41 H new ATOM 0 HG2 ARG A 18 3.991 6.452 -3.282 1.00 1.25 H new ATOM 0 HG3 ARG A 18 3.565 6.991 -1.670 1.00 1.25 H new ATOM 0 HD2 ARG A 18 5.771 7.872 -2.502 1.00 1.66 H new ATOM 0 HD3 ARG A 18 5.865 7.032 -0.966 1.00 1.66 H new ATOM 0 HE ARG A 18 6.382 5.326 -3.301 1.00 2.09 H new ATOM 0 HH11 ARG A 18 7.752 7.509 -0.877 1.00 3.23 H new ATOM 0 HH12 ARG A 18 9.376 6.828 -1.022 1.00 3.23 H new ATOM 0 HH21 ARG A 18 8.448 4.456 -3.467 1.00 3.63 H new ATOM 0 HH22 ARG A 18 9.768 5.102 -2.486 1.00 3.63 H new ATOM 249 N CYS A 19 2.459 2.245 -2.656 1.00 0.15 N ATOM 250 CA CYS A 19 2.344 0.795 -2.657 1.00 0.19 C ATOM 251 C CYS A 19 3.713 0.124 -2.634 1.00 0.21 C ATOM 252 O CYS A 19 4.426 0.103 -3.640 1.00 0.37 O ATOM 253 CB CYS A 19 1.556 0.330 -3.886 1.00 0.27 C ATOM 254 SG CYS A 19 -0.142 0.985 -3.964 1.00 0.32 S ATOM 0 H CYS A 19 2.393 2.672 -3.580 1.00 0.15 H new ATOM 0 HA CYS A 19 1.811 0.503 -1.752 1.00 0.19 H new ATOM 0 HB2 CYS A 19 2.093 0.631 -4.785 1.00 0.27 H new ATOM 0 HB3 CYS A 19 1.515 -0.759 -3.889 1.00 0.27 H new ATOM 259 N LYS A 20 4.089 -0.390 -1.472 1.00 0.17 N ATOM 260 CA LYS A 20 5.290 -1.204 -1.349 1.00 0.23 C ATOM 261 C LYS A 20 4.907 -2.658 -1.125 1.00 0.15 C ATOM 262 O LYS A 20 3.881 -2.949 -0.509 1.00 0.14 O ATOM 263 CB LYS A 20 6.183 -0.708 -0.205 1.00 0.38 C ATOM 264 CG LYS A 20 7.006 0.525 -0.548 1.00 0.90 C ATOM 265 CD LYS A 20 8.047 0.804 0.525 1.00 1.14 C ATOM 266 CE LYS A 20 8.968 1.950 0.134 1.00 1.79 C ATOM 267 NZ LYS A 20 10.053 2.152 1.134 1.00 2.61 N ATOM 0 H LYS A 20 3.579 -0.258 -0.599 1.00 0.17 H new ATOM 0 HA LYS A 20 5.857 -1.119 -2.276 1.00 0.23 H new ATOM 0 HB2 LYS A 20 5.557 -0.485 0.659 1.00 0.38 H new ATOM 0 HB3 LYS A 20 6.858 -1.512 0.089 1.00 0.38 H new ATOM 0 HG2 LYS A 20 7.499 0.381 -1.509 1.00 0.90 H new ATOM 0 HG3 LYS A 20 6.348 1.387 -0.654 1.00 0.90 H new ATOM 0 HD2 LYS A 20 7.547 1.044 1.463 1.00 1.14 H new ATOM 0 HD3 LYS A 20 8.639 -0.095 0.700 1.00 1.14 H new ATOM 0 HE2 LYS A 20 9.407 1.747 -0.843 1.00 1.79 H new ATOM 0 HE3 LYS A 20 8.387 2.867 0.038 1.00 1.79 H new ATOM 0 HZ1 LYS A 20 10.660 2.941 0.833 1.00 2.61 H new ATOM 0 HZ2 LYS A 20 9.635 2.371 2.061 1.00 2.61 H new ATOM 0 HZ3 LYS A 20 10.623 1.285 1.207 1.00 2.61 H new ATOM 281 N PRO A 21 5.705 -3.592 -1.653 1.00 0.17 N ATOM 282 CA PRO A 21 5.448 -5.017 -1.496 1.00 0.19 C ATOM 283 C PRO A 21 5.745 -5.504 -0.081 1.00 0.27 C ATOM 284 O PRO A 21 6.818 -5.249 0.468 1.00 0.42 O ATOM 285 CB PRO A 21 6.396 -5.682 -2.503 1.00 0.33 C ATOM 286 CG PRO A 21 7.010 -4.576 -3.297 1.00 0.41 C ATOM 287 CD PRO A 21 6.905 -3.338 -2.461 1.00 0.29 C ATOM 0 HA PRO A 21 4.399 -5.257 -1.669 1.00 0.19 H new ATOM 0 HB2 PRO A 21 7.162 -6.263 -1.990 1.00 0.33 H new ATOM 0 HB3 PRO A 21 5.854 -6.371 -3.151 1.00 0.33 H new ATOM 0 HG2 PRO A 21 8.051 -4.799 -3.530 1.00 0.41 H new ATOM 0 HG3 PRO A 21 6.491 -4.447 -4.247 1.00 0.41 H new ATOM 0 HD2 PRO A 21 7.788 -3.194 -1.839 1.00 0.29 H new ATOM 0 HD3 PRO A 21 6.798 -2.443 -3.075 1.00 0.29 H new ATOM 295 N THR A 22 4.788 -6.200 0.507 1.00 0.37 N ATOM 296 CA THR A 22 4.965 -6.779 1.826 1.00 0.53 C ATOM 297 C THR A 22 5.505 -8.201 1.717 1.00 0.70 C ATOM 298 O THR A 22 6.092 -8.735 2.662 1.00 1.32 O ATOM 299 CB THR A 22 3.634 -6.790 2.593 1.00 0.67 C ATOM 300 OG1 THR A 22 2.575 -7.194 1.715 1.00 0.84 O ATOM 301 CG2 THR A 22 3.331 -5.415 3.160 1.00 0.81 C ATOM 0 H THR A 22 3.875 -6.378 0.088 1.00 0.37 H new ATOM 0 HA THR A 22 5.683 -6.167 2.371 1.00 0.53 H new ATOM 0 HB THR A 22 3.714 -7.497 3.419 1.00 0.67 H new ATOM 0 HG1 THR A 22 1.727 -7.202 2.207 1.00 0.84 H new ATOM 0 HG21 THR A 22 2.384 -5.444 3.699 1.00 0.81 H new ATOM 0 HG22 THR A 22 4.128 -5.119 3.842 1.00 0.81 H new ATOM 0 HG23 THR A 22 3.263 -4.693 2.346 1.00 0.81 H new ATOM 309 N PHE A 23 5.305 -8.790 0.537 1.00 1.31 N ATOM 310 CA PHE A 23 5.761 -10.143 0.228 1.00 1.61 C ATOM 311 C PHE A 23 5.030 -11.159 1.099 1.00 2.21 C ATOM 312 O PHE A 23 3.814 -11.352 0.880 1.00 2.92 O ATOM 313 CB PHE A 23 7.283 -10.269 0.406 1.00 1.49 C ATOM 314 CG PHE A 23 8.073 -9.293 -0.418 1.00 1.17 C ATOM 315 CD1 PHE A 23 8.206 -9.469 -1.783 1.00 1.26 C ATOM 316 CD2 PHE A 23 8.680 -8.199 0.175 1.00 1.20 C ATOM 317 CE1 PHE A 23 8.930 -8.572 -2.545 1.00 1.39 C ATOM 318 CE2 PHE A 23 9.409 -7.298 -0.578 1.00 1.34 C ATOM 319 CZ PHE A 23 9.534 -7.484 -1.940 1.00 1.44 C ATOM 320 OXT PHE A 23 5.665 -11.775 1.978 1.00 2.42 O ATOM 0 H PHE A 23 4.818 -8.337 -0.236 1.00 1.31 H new ATOM 0 HA PHE A 23 5.530 -10.350 -0.817 1.00 1.61 H new ATOM 0 HB2 PHE A 23 7.529 -10.125 1.458 1.00 1.49 H new ATOM 0 HB3 PHE A 23 7.587 -11.282 0.143 1.00 1.49 H new ATOM 0 HD1 PHE A 23 7.738 -10.318 -2.259 1.00 1.26 H new ATOM 0 HD2 PHE A 23 8.583 -8.048 1.240 1.00 1.20 H new ATOM 0 HE1 PHE A 23 9.024 -8.720 -3.611 1.00 1.39 H new ATOM 0 HE2 PHE A 23 9.880 -6.451 -0.102 1.00 1.34 H new ATOM 0 HZ PHE A 23 10.102 -6.782 -2.532 1.00 1.44 H new TER 330 PHE A 23