USER MOD reduce.3.24.130724 H: found=0, std=0, add=164, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 164 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 2 LYS NZ :NH3+ -122:sc= 0.0344 (180deg=-0.00339) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -0.678 X(o=-0.68,f=-0.37) USER MOD Single : A 16 CYS SG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 42:sc= 0.83 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot -57:sc= 0.513 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 11 N LYS A 2 -4.528 -7.422 2.528 1.00 0.00 N ATOM 12 CA LYS A 2 -4.813 -6.314 1.615 1.00 0.00 C ATOM 13 C LYS A 2 -4.346 -6.617 0.213 1.00 0.00 C ATOM 14 O LYS A 2 -3.503 -7.475 0.018 1.00 0.00 O ATOM 15 CB LYS A 2 -4.018 -5.038 2.008 1.00 0.00 C ATOM 16 CG LYS A 2 -4.521 -4.414 3.329 1.00 0.00 C ATOM 17 CD LYS A 2 -3.783 -3.096 3.696 1.00 0.00 C ATOM 18 CE LYS A 2 -3.750 -2.067 2.535 1.00 0.00 C ATOM 19 NZ LYS A 2 -3.443 -0.712 3.050 1.00 0.00 N ATOM 0 HA LYS A 2 -5.892 -6.169 1.671 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -2.961 -5.287 2.106 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -4.099 -4.302 1.208 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -5.590 -4.215 3.247 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -4.392 -5.134 4.137 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -4.270 -2.643 4.560 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -2.761 -3.331 3.993 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -3.000 -2.362 1.801 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -4.712 -2.058 2.022 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -4.212 -0.060 2.793 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -3.351 -0.747 4.085 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -2.551 -0.376 2.634 1.00 0.00 H new ATOM 33 N ALA A 3 -4.883 -5.872 -0.779 1.00 0.00 N ATOM 34 CA ALA A 3 -4.545 -6.109 -2.170 1.00 0.00 C ATOM 35 C ALA A 3 -3.665 -4.961 -2.603 1.00 0.00 C ATOM 36 O ALA A 3 -4.127 -3.833 -2.706 1.00 0.00 O ATOM 37 CB ALA A 3 -5.832 -6.112 -3.037 1.00 0.00 C ATOM 0 H ALA A 3 -5.545 -5.111 -0.628 1.00 0.00 H new ATOM 0 HA ALA A 3 -4.045 -7.070 -2.288 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -5.568 -6.291 -4.079 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -6.501 -6.900 -2.692 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -6.332 -5.147 -2.949 1.00 0.00 H new ATOM 43 N ALA A 4 -2.382 -5.273 -2.888 1.00 0.00 N ATOM 44 CA ALA A 4 -1.480 -4.282 -3.457 1.00 0.00 C ATOM 45 C ALA A 4 -2.199 -3.654 -4.628 1.00 0.00 C ATOM 46 O ALA A 4 -2.753 -4.396 -5.423 1.00 0.00 O ATOM 47 CB ALA A 4 -0.157 -4.923 -3.953 1.00 0.00 C ATOM 0 H ALA A 4 -1.965 -6.191 -2.732 1.00 0.00 H new ATOM 0 HA ALA A 4 -1.217 -3.548 -2.695 1.00 0.00 H new ATOM 0 HB1 ALA A 4 0.488 -4.150 -4.370 1.00 0.00 H new ATOM 0 HB2 ALA A 4 0.349 -5.406 -3.117 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -0.377 -5.665 -4.721 1.00 0.00 H new ATOM 53 N GLY A 5 -2.231 -2.302 -4.715 1.00 0.00 N ATOM 54 CA GLY A 5 -3.101 -1.618 -5.666 1.00 0.00 C ATOM 55 C GLY A 5 -4.185 -0.758 -5.045 1.00 0.00 C ATOM 56 O GLY A 5 -4.839 -0.111 -5.849 1.00 0.00 O ATOM 0 H GLY A 5 -1.665 -1.680 -4.138 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -2.486 -0.990 -6.311 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -3.573 -2.365 -6.305 1.00 0.00 H new ATOM 60 N LYS A 6 -4.427 -0.689 -3.706 1.00 0.00 N ATOM 61 CA LYS A 6 -5.561 0.102 -3.196 1.00 0.00 C ATOM 62 C LYS A 6 -5.063 1.383 -2.547 1.00 0.00 C ATOM 63 O LYS A 6 -3.871 1.443 -2.285 1.00 0.00 O ATOM 64 CB LYS A 6 -6.357 -0.792 -2.189 1.00 0.00 C ATOM 65 CG LYS A 6 -6.080 -0.420 -0.703 1.00 0.00 C ATOM 66 CD LYS A 6 -6.984 -1.199 0.285 1.00 0.00 C ATOM 67 CE LYS A 6 -6.811 -2.740 0.180 1.00 0.00 C ATOM 68 NZ LYS A 6 -7.911 -3.402 -0.565 1.00 0.00 N ATOM 0 H LYS A 6 -3.870 -1.156 -2.991 1.00 0.00 H new ATOM 0 HA LYS A 6 -6.222 0.400 -4.010 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -7.424 -0.696 -2.390 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -6.095 -1.837 -2.352 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -5.035 -0.623 -0.470 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -6.235 0.650 -0.565 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -6.758 -0.882 1.303 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -8.026 -0.942 0.095 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -5.864 -2.960 -0.312 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -6.755 -3.162 1.183 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -7.738 -4.427 -0.601 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -8.815 -3.220 -0.084 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -7.951 -3.024 -1.533 1.00 0.00 H new ATOM 82 N PRO A 7 -5.906 2.425 -2.275 1.00 0.00 N ATOM 83 CA PRO A 7 -5.411 3.652 -1.657 1.00 0.00 C ATOM 84 C PRO A 7 -4.720 3.433 -0.324 1.00 0.00 C ATOM 85 O PRO A 7 -5.414 3.195 0.653 1.00 0.00 O ATOM 86 CB PRO A 7 -6.725 4.471 -1.515 1.00 0.00 C ATOM 87 CG PRO A 7 -7.840 3.404 -1.554 1.00 0.00 C ATOM 88 CD PRO A 7 -7.325 2.404 -2.612 1.00 0.00 C ATOM 0 HA PRO A 7 -4.632 4.141 -2.241 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -6.745 5.034 -0.582 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -6.835 5.192 -2.325 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -7.978 2.929 -0.583 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -8.800 3.834 -1.838 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -7.768 1.414 -2.506 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -7.520 2.733 -3.633 1.00 0.00 H new ATOM 96 N CYS A 8 -3.365 3.516 -0.279 1.00 0.00 N ATOM 97 CA CYS A 8 -2.592 3.397 0.964 1.00 0.00 C ATOM 98 C CYS A 8 -1.635 4.543 1.143 1.00 0.00 C ATOM 99 O CYS A 8 -1.271 5.147 0.147 1.00 0.00 O ATOM 100 CB CYS A 8 -1.818 2.087 1.198 1.00 0.00 C ATOM 101 SG CYS A 8 -0.222 2.060 0.342 1.00 0.00 S ATOM 0 H CYS A 8 -2.788 3.667 -1.107 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.387 3.407 1.710 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.655 1.951 2.267 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.423 1.246 0.858 1.00 0.00 H new ATOM 106 N SER A 9 -1.243 4.844 2.403 1.00 0.00 N ATOM 107 CA SER A 9 -0.355 5.973 2.657 1.00 0.00 C ATOM 108 C SER A 9 0.914 5.444 3.286 1.00 0.00 C ATOM 109 O SER A 9 0.826 4.751 4.288 1.00 0.00 O ATOM 110 CB SER A 9 -1.039 6.927 3.674 1.00 0.00 C ATOM 111 OG SER A 9 -2.313 7.372 3.184 1.00 0.00 O ATOM 0 H SER A 9 -1.527 4.326 3.235 1.00 0.00 H new ATOM 0 HA SER A 9 -0.138 6.501 1.728 1.00 0.00 H new ATOM 0 HB2 SER A 9 -1.170 6.415 4.627 1.00 0.00 H new ATOM 0 HB3 SER A 9 -0.396 7.787 3.860 1.00 0.00 H new ATOM 0 HG SER A 9 -2.726 7.970 3.842 1.00 0.00 H new ATOM 117 N ARG A 10 2.106 5.764 2.723 1.00 0.00 N ATOM 118 CA ARG A 10 3.382 5.346 3.319 1.00 0.00 C ATOM 119 C ARG A 10 3.754 5.908 4.677 1.00 0.00 C ATOM 120 O ARG A 10 4.940 6.004 4.951 1.00 0.00 O ATOM 121 CB ARG A 10 4.532 5.457 2.275 1.00 0.00 C ATOM 122 CG ARG A 10 4.867 6.923 1.860 1.00 0.00 C ATOM 123 CD ARG A 10 5.024 7.053 0.317 1.00 0.00 C ATOM 124 NE ARG A 10 5.371 8.423 -0.074 1.00 0.00 N ATOM 125 CZ ARG A 10 6.597 8.911 -0.068 1.00 0.00 C ATOM 126 NH1 ARG A 10 7.645 8.231 0.338 1.00 0.00 N ATOM 127 NH2 ARG A 10 6.782 10.143 -0.488 1.00 0.00 N ATOM 0 H ARG A 10 2.201 6.306 1.864 1.00 0.00 H new ATOM 0 HA ARG A 10 3.216 4.300 3.579 1.00 0.00 H new ATOM 0 HB2 ARG A 10 5.428 4.992 2.685 1.00 0.00 H new ATOM 0 HB3 ARG A 10 4.258 4.891 1.385 1.00 0.00 H new ATOM 0 HG2 ARG A 10 4.077 7.590 2.205 1.00 0.00 H new ATOM 0 HG3 ARG A 10 5.788 7.240 2.349 1.00 0.00 H new ATOM 0 HD2 ARG A 10 5.797 6.367 -0.030 1.00 0.00 H new ATOM 0 HD3 ARG A 10 4.095 6.759 -0.171 1.00 0.00 H new ATOM 0 HE ARG A 10 4.614 9.040 -0.370 1.00 0.00 H new ATOM 0 HH11 ARG A 10 7.534 7.273 0.671 1.00 0.00 H new ATOM 0 HH12 ARG A 10 8.570 8.661 0.320 1.00 0.00 H new ATOM 0 HH21 ARG A 10 5.988 10.697 -0.808 1.00 0.00 H new ATOM 0 HH22 ARG A 10 7.720 10.545 -0.494 1.00 0.00 H new ATOM 141 N ILE A 11 2.778 6.215 5.563 1.00 0.00 N ATOM 142 CA ILE A 11 3.056 6.339 6.991 1.00 0.00 C ATOM 143 C ILE A 11 2.731 4.990 7.596 1.00 0.00 C ATOM 144 O ILE A 11 3.524 4.517 8.395 1.00 0.00 O ATOM 145 CB ILE A 11 2.176 7.444 7.658 1.00 0.00 C ATOM 146 CG1 ILE A 11 2.254 8.788 6.871 1.00 0.00 C ATOM 147 CG2 ILE A 11 2.584 7.630 9.148 1.00 0.00 C ATOM 148 CD1 ILE A 11 1.296 9.881 7.419 1.00 0.00 C ATOM 0 H ILE A 11 1.804 6.378 5.306 1.00 0.00 H new ATOM 0 HA ILE A 11 4.095 6.627 7.153 1.00 0.00 H new ATOM 0 HB ILE A 11 1.136 7.119 7.627 1.00 0.00 H new ATOM 0 HG12 ILE A 11 3.277 9.162 6.906 1.00 0.00 H new ATOM 0 HG13 ILE A 11 2.018 8.601 5.823 1.00 0.00 H new ATOM 0 HG21 ILE A 11 1.963 8.403 9.601 1.00 0.00 H new ATOM 0 HG22 ILE A 11 2.444 6.691 9.684 1.00 0.00 H new ATOM 0 HG23 ILE A 11 3.631 7.927 9.204 1.00 0.00 H new ATOM 0 HD11 ILE A 11 1.402 10.789 6.825 1.00 0.00 H new ATOM 0 HD12 ILE A 11 0.267 9.526 7.359 1.00 0.00 H new ATOM 0 HD13 ILE A 11 1.546 10.096 8.458 1.00 0.00 H new ATOM 160 N ALA A 12 1.594 4.352 7.222 1.00 0.00 N ATOM 161 CA ALA A 12 1.257 3.034 7.744 1.00 0.00 C ATOM 162 C ALA A 12 1.217 2.078 6.570 1.00 0.00 C ATOM 163 O ALA A 12 0.322 2.227 5.753 1.00 0.00 O ATOM 164 CB ALA A 12 -0.139 3.128 8.411 1.00 0.00 C ATOM 0 H ALA A 12 0.912 4.736 6.568 1.00 0.00 H new ATOM 0 HA ALA A 12 1.983 2.685 8.478 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -0.417 2.153 8.811 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -0.107 3.857 9.221 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -0.876 3.440 7.671 1.00 0.00 H new ATOM 170 N TYR A 13 2.154 1.101 6.479 1.00 0.00 N ATOM 171 CA TYR A 13 2.111 0.121 5.385 1.00 0.00 C ATOM 172 C TYR A 13 1.705 -1.211 5.986 1.00 0.00 C ATOM 173 O TYR A 13 2.392 -1.669 6.885 1.00 0.00 O ATOM 174 CB TYR A 13 3.519 0.017 4.699 1.00 0.00 C ATOM 175 CG TYR A 13 4.100 -1.412 4.725 1.00 0.00 C ATOM 176 CD1 TYR A 13 4.782 -1.882 5.854 1.00 0.00 C ATOM 177 CD2 TYR A 13 3.941 -2.275 3.635 1.00 0.00 C ATOM 178 CE1 TYR A 13 5.074 -3.242 5.986 1.00 0.00 C ATOM 179 CE2 TYR A 13 4.214 -3.641 3.768 1.00 0.00 C ATOM 180 CZ TYR A 13 4.740 -4.137 4.967 1.00 0.00 C ATOM 181 OH TYR A 13 4.942 -5.507 5.167 1.00 0.00 O ATOM 0 H TYR A 13 2.926 0.978 7.135 1.00 0.00 H new ATOM 0 HA TYR A 13 1.395 0.423 4.620 1.00 0.00 H new ATOM 0 HB2 TYR A 13 3.438 0.351 3.665 1.00 0.00 H new ATOM 0 HB3 TYR A 13 4.211 0.694 5.200 1.00 0.00 H new ATOM 0 HD1 TYR A 13 5.084 -1.190 6.626 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.606 -1.885 2.686 1.00 0.00 H new ATOM 0 HE1 TYR A 13 5.560 -3.603 6.880 1.00 0.00 H new ATOM 0 HE2 TYR A 13 4.019 -4.313 2.945 1.00 0.00 H new ATOM 0 HH TYR A 13 4.660 -5.999 4.368 1.00 0.00 H new ATOM 191 N ASN A 14 0.602 -1.865 5.538 1.00 0.00 N ATOM 192 CA ASN A 14 0.444 -3.300 5.773 1.00 0.00 C ATOM 193 C ASN A 14 0.061 -4.010 4.492 1.00 0.00 C ATOM 194 O ASN A 14 -0.900 -4.761 4.523 1.00 0.00 O ATOM 195 CB ASN A 14 -0.429 -3.605 7.020 1.00 0.00 C ATOM 196 CG ASN A 14 -1.901 -3.343 6.809 1.00 0.00 C ATOM 197 OD1 ASN A 14 -2.314 -2.198 6.915 1.00 0.00 O ATOM 198 ND2 ASN A 14 -2.721 -4.379 6.520 1.00 0.00 N ATOM 0 H ASN A 14 -0.164 -1.425 5.028 1.00 0.00 H new ATOM 0 HA ASN A 14 1.407 -3.730 6.050 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -0.292 -4.649 7.302 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -0.077 -3.000 7.856 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -3.719 -4.217 6.383 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -2.342 -5.322 6.439 1.00 0.00 H new ATOM 205 N CYS A 15 0.776 -3.833 3.356 1.00 0.00 N ATOM 206 CA CYS A 15 0.255 -4.348 2.090 1.00 0.00 C ATOM 207 C CYS A 15 0.552 -5.828 2.123 1.00 0.00 C ATOM 208 O CYS A 15 1.574 -6.195 2.682 1.00 0.00 O ATOM 209 CB CYS A 15 0.978 -3.800 0.821 1.00 0.00 C ATOM 210 SG CYS A 15 1.201 -1.991 0.735 1.00 0.00 S ATOM 0 H CYS A 15 1.676 -3.357 3.298 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.794 -4.062 2.014 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.960 -4.269 0.757 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.416 -4.117 -0.057 1.00 0.00 H new ATOM 215 N CYS A 16 -0.324 -6.701 1.569 1.00 0.00 N ATOM 216 CA CYS A 16 -0.096 -8.135 1.756 1.00 0.00 C ATOM 217 C CYS A 16 1.211 -8.488 1.093 1.00 0.00 C ATOM 218 O CYS A 16 2.030 -9.133 1.730 1.00 0.00 O ATOM 219 CB CYS A 16 -1.290 -8.958 1.226 1.00 0.00 C ATOM 220 SG CYS A 16 -1.434 -10.655 1.857 1.00 0.00 S ATOM 0 H CYS A 16 -1.147 -6.449 1.021 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.024 -8.382 2.815 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.209 -8.423 1.467 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.222 -9.001 0.139 1.00 0.00 H new ATOM 0 HG CYS A 16 -2.477 -11.226 1.332 1.00 0.00 H new ATOM 225 N THR A 17 1.417 -8.050 -0.172 1.00 0.00 N ATOM 226 CA THR A 17 2.723 -8.177 -0.810 1.00 0.00 C ATOM 227 C THR A 17 3.150 -6.849 -1.401 1.00 0.00 C ATOM 228 O THR A 17 2.681 -6.559 -2.490 1.00 0.00 O ATOM 229 CB THR A 17 2.722 -9.299 -1.888 1.00 0.00 C ATOM 230 OG1 THR A 17 1.779 -9.038 -2.941 1.00 0.00 O ATOM 231 CG2 THR A 17 2.462 -10.694 -1.259 1.00 0.00 C ATOM 0 H THR A 17 0.700 -7.614 -0.752 1.00 0.00 H new ATOM 0 HA THR A 17 3.448 -8.463 -0.048 1.00 0.00 H new ATOM 0 HB THR A 17 3.718 -9.304 -2.330 1.00 0.00 H new ATOM 0 HG1 THR A 17 1.817 -8.090 -3.186 1.00 0.00 H new ATOM 0 HG21 THR A 17 2.468 -11.453 -2.041 1.00 0.00 H new ATOM 0 HG22 THR A 17 3.243 -10.916 -0.532 1.00 0.00 H new ATOM 0 HG23 THR A 17 1.492 -10.694 -0.762 1.00 0.00 H new ATOM 239 N GLY A 18 4.042 -6.056 -0.750 1.00 0.00 N ATOM 240 CA GLY A 18 4.631 -4.893 -1.414 1.00 0.00 C ATOM 241 C GLY A 18 4.867 -3.690 -0.529 1.00 0.00 C ATOM 242 O GLY A 18 4.998 -3.850 0.673 1.00 0.00 O ATOM 0 H GLY A 18 4.354 -6.206 0.209 1.00 0.00 H new ATOM 0 HA2 GLY A 18 5.583 -5.191 -1.854 1.00 0.00 H new ATOM 0 HA3 GLY A 18 3.979 -4.596 -2.235 1.00 0.00 H new ATOM 246 N SER A 19 4.966 -2.490 -1.153 1.00 0.00 N ATOM 247 CA SER A 19 5.430 -1.271 -0.490 1.00 0.00 C ATOM 248 C SER A 19 4.431 -0.153 -0.670 1.00 0.00 C ATOM 249 O SER A 19 3.833 -0.116 -1.734 1.00 0.00 O ATOM 250 CB SER A 19 6.808 -0.848 -1.057 1.00 0.00 C ATOM 251 OG SER A 19 6.751 -0.658 -2.481 1.00 0.00 O ATOM 0 H SER A 19 4.723 -2.352 -2.134 1.00 0.00 H new ATOM 0 HA SER A 19 5.531 -1.476 0.576 1.00 0.00 H new ATOM 0 HB2 SER A 19 7.133 0.075 -0.578 1.00 0.00 H new ATOM 0 HB3 SER A 19 7.551 -1.609 -0.819 1.00 0.00 H new ATOM 0 HG SER A 19 7.634 -0.390 -2.811 1.00 0.00 H new ATOM 257 N CYS A 20 4.219 0.756 0.314 1.00 0.00 N ATOM 258 CA CYS A 20 3.247 1.824 0.101 1.00 0.00 C ATOM 259 C CYS A 20 3.960 2.905 -0.686 1.00 0.00 C ATOM 260 O CYS A 20 5.042 3.329 -0.314 1.00 0.00 O ATOM 261 CB CYS A 20 2.580 2.388 1.383 1.00 0.00 C ATOM 262 SG CYS A 20 1.085 1.423 1.768 1.00 0.00 S ATOM 0 H CYS A 20 4.690 0.764 1.219 1.00 0.00 H new ATOM 0 HA CYS A 20 2.398 1.409 -0.443 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.279 2.344 2.218 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.321 3.437 1.239 1.00 0.00 H new ATOM 267 N ARG A 21 3.341 3.273 -1.833 1.00 0.00 N ATOM 268 CA ARG A 21 3.930 4.104 -2.875 1.00 0.00 C ATOM 269 C ARG A 21 2.941 5.220 -3.113 1.00 0.00 C ATOM 270 O ARG A 21 1.802 4.989 -2.750 1.00 0.00 O ATOM 271 CB ARG A 21 4.197 3.232 -4.130 1.00 0.00 C ATOM 272 CG ARG A 21 4.991 3.923 -5.275 1.00 0.00 C ATOM 273 CD ARG A 21 6.419 4.370 -4.850 1.00 0.00 C ATOM 274 NE ARG A 21 7.220 4.850 -5.977 1.00 0.00 N ATOM 275 CZ ARG A 21 8.436 5.342 -5.844 1.00 0.00 C ATOM 276 NH1 ARG A 21 9.047 5.429 -4.683 1.00 0.00 N ATOM 277 NH2 ARG A 21 9.068 5.764 -6.915 1.00 0.00 N ATOM 0 H ARG A 21 2.388 2.983 -2.052 1.00 0.00 H new ATOM 0 HA ARG A 21 4.895 4.532 -2.602 1.00 0.00 H new ATOM 0 HB2 ARG A 21 4.743 2.341 -3.821 1.00 0.00 H new ATOM 0 HB3 ARG A 21 3.239 2.897 -4.528 1.00 0.00 H new ATOM 0 HG2 ARG A 21 5.068 3.238 -6.119 1.00 0.00 H new ATOM 0 HG3 ARG A 21 4.433 4.793 -5.621 1.00 0.00 H new ATOM 0 HD2 ARG A 21 6.341 5.160 -4.103 1.00 0.00 H new ATOM 0 HD3 ARG A 21 6.931 3.533 -4.376 1.00 0.00 H new ATOM 0 HE ARG A 21 6.817 4.801 -6.913 1.00 0.00 H new ATOM 0 HH11 ARG A 21 8.579 5.108 -3.835 1.00 0.00 H new ATOM 0 HH12 ARG A 21 9.989 5.817 -4.630 1.00 0.00 H new ATOM 0 HH21 ARG A 21 8.617 5.708 -7.828 1.00 0.00 H new ATOM 0 HH22 ARG A 21 10.009 6.148 -6.833 1.00 0.00 H new ATOM 291 N SER A 22 3.329 6.405 -3.633 1.00 0.00 N ATOM 292 CA SER A 22 2.466 7.591 -3.691 1.00 0.00 C ATOM 293 C SER A 22 1.021 7.300 -4.059 1.00 0.00 C ATOM 294 O SER A 22 0.605 7.520 -5.187 1.00 0.00 O ATOM 295 CB SER A 22 3.041 8.543 -4.785 1.00 0.00 C ATOM 296 OG SER A 22 2.170 9.652 -5.060 1.00 0.00 O ATOM 0 H SER A 22 4.258 6.560 -4.025 1.00 0.00 H new ATOM 0 HA SER A 22 2.460 8.022 -2.690 1.00 0.00 H new ATOM 0 HB2 SER A 22 4.012 8.919 -4.462 1.00 0.00 H new ATOM 0 HB3 SER A 22 3.207 7.979 -5.703 1.00 0.00 H new ATOM 0 HG SER A 22 1.288 9.317 -5.325 1.00 0.00 H new ATOM 302 N GLY A 23 0.244 6.790 -3.071 1.00 0.00 N ATOM 303 CA GLY A 23 -1.177 6.515 -3.272 1.00 0.00 C ATOM 304 C GLY A 23 -1.498 5.044 -3.375 1.00 0.00 C ATOM 305 O GLY A 23 -2.667 4.726 -3.247 1.00 0.00 O ATOM 0 H GLY A 23 0.587 6.566 -2.137 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -1.742 6.945 -2.445 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -1.511 7.016 -4.181 1.00 0.00 H new ATOM 309 N LYS A 24 -0.529 4.143 -3.652 1.00 0.00 N ATOM 310 CA LYS A 24 -0.841 2.759 -4.016 1.00 0.00 C ATOM 311 C LYS A 24 -0.198 1.780 -3.051 1.00 0.00 C ATOM 312 O LYS A 24 0.889 2.091 -2.594 1.00 0.00 O ATOM 313 CB LYS A 24 -0.249 2.641 -5.449 1.00 0.00 C ATOM 314 CG LYS A 24 -0.753 1.437 -6.281 1.00 0.00 C ATOM 315 CD LYS A 24 -0.054 1.455 -7.673 1.00 0.00 C ATOM 316 CE LYS A 24 -0.657 0.459 -8.700 1.00 0.00 C ATOM 317 NZ LYS A 24 -1.972 0.894 -9.225 1.00 0.00 N ATOM 0 H LYS A 24 0.468 4.356 -3.628 1.00 0.00 H new ATOM 0 HA LYS A 24 -1.905 2.525 -3.977 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -0.476 3.557 -5.994 1.00 0.00 H new ATOM 0 HB3 LYS A 24 0.836 2.577 -5.371 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -0.535 0.503 -5.762 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -1.835 1.490 -6.402 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -0.113 2.463 -8.084 1.00 0.00 H new ATOM 0 HD3 LYS A 24 1.003 1.226 -7.539 1.00 0.00 H new ATOM 0 HE2 LYS A 24 0.038 0.338 -9.531 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -0.765 -0.518 -8.230 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -2.324 0.190 -9.905 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -2.647 0.984 -8.439 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -1.869 1.813 -9.700 1.00 0.00 H new ATOM 331 N CYS A 25 -0.818 0.612 -2.737 1.00 0.00 N ATOM 332 CA CYS A 25 -0.207 -0.367 -1.822 1.00 0.00 C ATOM 333 C CYS A 25 0.471 -1.458 -2.604 1.00 0.00 C ATOM 334 O CYS A 25 0.424 -1.473 -3.824 1.00 0.00 O ATOM 335 CB CYS A 25 -1.250 -0.985 -0.838 1.00 0.00 C ATOM 336 SG CYS A 25 -0.672 -1.220 0.884 1.00 0.00 S ATOM 0 H CYS A 25 -1.729 0.335 -3.103 1.00 0.00 H new ATOM 0 HA CYS A 25 0.532 0.167 -1.224 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.132 -0.344 -0.822 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.566 -1.951 -1.231 1.00 0.00 H new