USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 185 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 NoAdj-H: A 1 CYS H1 : A 1 CYS N : A 29 VAL C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 29 VAL C :(NH2R) USER MOD Set 1.1: A 20 ASN : amide:sc= -0.703 K(o=0.12,f=-7.4!) USER MOD Set 1.2: A 21 LYS NZ :NH3+ -128:sc= 0.827 (180deg=-1.63) USER MOD Set 2.1: A 18 SER OG : rot 151:sc= 1.25 USER MOD Set 2.2: A 23 THR OG1 : rot 27:sc= 1.05 USER MOD Set 3.1: A 11 ASN : amide:sc= 1.24 K(o=1.5,f=-4.9!) USER MOD Set 3.2: A 12 THR OG1 : rot -9:sc= 0.266 USER MOD Single : A 1 CYS N :NH3+ 152:sc= 0.564 (180deg=-0.1) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0.0138 USER MOD Single : A 19 LYS NZ :NH3+ 171:sc=-0.00662 (180deg=-0.143) USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=-0.0023) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.649 -0.226 -4.466 1.00 0.00 N ATOM 2 CA CYS A 1 3.278 -1.562 -4.045 1.00 0.00 C ATOM 3 C CYS A 1 2.187 -2.135 -4.939 1.00 0.00 C ATOM 4 O CYS A 1 2.197 -3.315 -5.274 1.00 0.00 O ATOM 5 CB CYS A 1 2.801 -1.509 -2.603 1.00 0.00 C ATOM 6 SG CYS A 1 3.953 -0.638 -1.493 1.00 0.00 S ATOM 0 H3 CYS A 1 3.996 0.312 -3.647 1.00 0.00 H new ATOM 0 HA CYS A 1 4.148 -2.214 -4.125 1.00 0.00 H new ATOM 0 HB2 CYS A 1 1.830 -1.015 -2.567 1.00 0.00 H new ATOM 0 HB3 CYS A 1 2.655 -2.526 -2.238 1.00 0.00 H new ATOM 11 N GLY A 2 1.249 -1.279 -5.315 1.00 0.00 N ATOM 12 CA GLY A 2 0.150 -1.687 -6.170 1.00 0.00 C ATOM 13 C GLY A 2 -0.957 -2.394 -5.411 1.00 0.00 C ATOM 14 O GLY A 2 -2.140 -2.159 -5.670 1.00 0.00 O ATOM 0 H GLY A 2 1.229 -0.297 -5.040 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -0.261 -0.809 -6.668 1.00 0.00 H new ATOM 0 HA3 GLY A 2 0.529 -2.348 -6.950 1.00 0.00 H new ATOM 18 N GLU A 3 -0.564 -3.258 -4.481 1.00 0.00 N ATOM 19 CA GLU A 3 -1.501 -4.025 -3.666 1.00 0.00 C ATOM 20 C GLU A 3 -2.479 -3.134 -2.913 1.00 0.00 C ATOM 21 O GLU A 3 -2.247 -1.936 -2.719 1.00 0.00 O ATOM 22 CB GLU A 3 -0.755 -4.896 -2.669 1.00 0.00 C ATOM 23 CG GLU A 3 0.042 -6.016 -3.310 1.00 0.00 C ATOM 24 CD GLU A 3 -0.852 -7.105 -3.860 1.00 0.00 C ATOM 25 OE1 GLU A 3 -1.584 -7.728 -3.057 1.00 0.00 O ATOM 26 OE2 GLU A 3 -0.833 -7.334 -5.085 1.00 0.00 O ATOM 0 H GLU A 3 0.416 -3.447 -4.270 1.00 0.00 H new ATOM 0 HA GLU A 3 -2.071 -4.650 -4.354 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -0.079 -4.269 -2.087 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -1.472 -5.327 -1.970 1.00 0.00 H new ATOM 0 HG2 GLU A 3 0.656 -5.610 -4.114 1.00 0.00 H new ATOM 0 HG3 GLU A 3 0.723 -6.443 -2.574 1.00 0.00 H new ATOM 33 N THR A 4 -3.577 -3.739 -2.503 1.00 0.00 N ATOM 34 CA THR A 4 -4.617 -3.061 -1.787 1.00 0.00 C ATOM 35 C THR A 4 -4.784 -3.633 -0.385 1.00 0.00 C ATOM 36 O THR A 4 -4.510 -4.810 -0.150 1.00 0.00 O ATOM 37 CB THR A 4 -5.937 -3.226 -2.532 1.00 0.00 C ATOM 38 OG1 THR A 4 -6.138 -4.605 -2.873 1.00 0.00 O ATOM 39 CG2 THR A 4 -5.974 -2.381 -3.794 1.00 0.00 C ATOM 0 H THR A 4 -3.765 -4.728 -2.665 1.00 0.00 H new ATOM 0 HA THR A 4 -4.342 -2.009 -1.712 1.00 0.00 H new ATOM 0 HB THR A 4 -6.736 -2.888 -1.872 1.00 0.00 H new ATOM 0 HG1 THR A 4 -6.989 -4.703 -3.350 1.00 0.00 H new ATOM 0 HG21 THR A 4 -6.929 -2.523 -4.299 1.00 0.00 H new ATOM 0 HG22 THR A 4 -5.856 -1.330 -3.532 1.00 0.00 H new ATOM 0 HG23 THR A 4 -5.164 -2.683 -4.458 1.00 0.00 H new ATOM 47 N CYS A 5 -5.261 -2.811 0.534 1.00 0.00 N ATOM 48 CA CYS A 5 -5.491 -3.260 1.897 1.00 0.00 C ATOM 49 C CYS A 5 -6.939 -3.684 2.087 1.00 0.00 C ATOM 50 O CYS A 5 -7.866 -2.975 1.694 1.00 0.00 O ATOM 51 CB CYS A 5 -5.090 -2.194 2.920 1.00 0.00 C ATOM 52 SG CYS A 5 -5.283 -0.470 2.384 1.00 0.00 S ATOM 0 H CYS A 5 -5.496 -1.833 0.363 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.855 -4.128 2.070 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.683 -2.342 3.822 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.047 -2.355 3.194 1.00 0.00 H new ATOM 57 N VAL A 6 -7.118 -4.851 2.696 1.00 0.00 N ATOM 58 CA VAL A 6 -8.441 -5.408 2.958 1.00 0.00 C ATOM 59 C VAL A 6 -9.045 -4.737 4.187 1.00 0.00 C ATOM 60 O VAL A 6 -9.426 -5.384 5.160 1.00 0.00 O ATOM 61 CB VAL A 6 -8.382 -6.940 3.169 1.00 0.00 C ATOM 62 CG1 VAL A 6 -9.771 -7.557 3.082 1.00 0.00 C ATOM 63 CG2 VAL A 6 -7.444 -7.585 2.158 1.00 0.00 C ATOM 0 H VAL A 6 -6.350 -5.438 3.022 1.00 0.00 H new ATOM 0 HA VAL A 6 -9.068 -5.216 2.087 1.00 0.00 H new ATOM 0 HB VAL A 6 -7.992 -7.128 4.169 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -9.701 -8.634 3.234 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -10.411 -7.123 3.851 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -10.197 -7.356 2.099 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.416 -8.662 2.323 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -7.802 -7.382 1.149 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.442 -7.174 2.278 1.00 0.00 H new ATOM 73 N GLY A 7 -9.088 -3.424 4.132 1.00 0.00 N ATOM 74 CA GLY A 7 -9.605 -2.640 5.230 1.00 0.00 C ATOM 75 C GLY A 7 -8.504 -1.864 5.909 1.00 0.00 C ATOM 76 O GLY A 7 -8.657 -0.685 6.215 1.00 0.00 O ATOM 0 H GLY A 7 -8.769 -2.875 3.334 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -10.366 -1.952 4.863 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -10.091 -3.296 5.952 1.00 0.00 H new ATOM 80 N GLY A 8 -7.381 -2.533 6.131 1.00 0.00 N ATOM 81 CA GLY A 8 -6.252 -1.890 6.765 1.00 0.00 C ATOM 82 C GLY A 8 -5.069 -2.818 6.913 1.00 0.00 C ATOM 83 O GLY A 8 -4.312 -2.720 7.876 1.00 0.00 O ATOM 0 H GLY A 8 -7.233 -3.511 5.882 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.957 -1.020 6.179 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.550 -1.526 7.748 1.00 0.00 H new ATOM 87 N THR A 9 -4.892 -3.715 5.953 1.00 0.00 N ATOM 88 CA THR A 9 -3.782 -4.650 5.987 1.00 0.00 C ATOM 89 C THR A 9 -3.143 -4.760 4.618 1.00 0.00 C ATOM 90 O THR A 9 -3.834 -4.818 3.608 1.00 0.00 O ATOM 91 CB THR A 9 -4.211 -6.048 6.446 1.00 0.00 C ATOM 92 OG1 THR A 9 -5.425 -6.430 5.782 1.00 0.00 O ATOM 93 CG2 THR A 9 -4.406 -6.102 7.954 1.00 0.00 C ATOM 0 H THR A 9 -5.504 -3.813 5.143 1.00 0.00 H new ATOM 0 HA THR A 9 -3.066 -4.258 6.709 1.00 0.00 H new ATOM 0 HB THR A 9 -3.417 -6.747 6.184 1.00 0.00 H new ATOM 0 HG1 THR A 9 -5.692 -7.325 6.079 1.00 0.00 H new ATOM 0 HG21 THR A 9 -4.710 -7.107 8.246 1.00 0.00 H new ATOM 0 HG22 THR A 9 -3.470 -5.847 8.451 1.00 0.00 H new ATOM 0 HG23 THR A 9 -5.178 -5.390 8.247 1.00 0.00 H new ATOM 101 N CYS A 10 -1.832 -4.792 4.589 1.00 0.00 N ATOM 102 CA CYS A 10 -1.105 -4.889 3.344 1.00 0.00 C ATOM 103 C CYS A 10 -0.068 -6.001 3.426 1.00 0.00 C ATOM 104 O CYS A 10 0.699 -6.077 4.384 1.00 0.00 O ATOM 105 CB CYS A 10 -0.470 -3.534 3.019 1.00 0.00 C ATOM 106 SG CYS A 10 -1.669 -2.290 2.459 1.00 0.00 S ATOM 0 H CYS A 10 -1.242 -4.752 5.420 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.788 -5.144 2.534 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.043 -3.160 3.905 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.287 -3.672 2.247 1.00 0.00 H new ATOM 111 N ASN A 11 -0.089 -6.887 2.433 1.00 0.00 N ATOM 112 CA ASN A 11 0.817 -8.033 2.397 1.00 0.00 C ATOM 113 C ASN A 11 2.256 -7.628 2.111 1.00 0.00 C ATOM 114 O ASN A 11 3.191 -8.254 2.605 1.00 0.00 O ATOM 115 CB ASN A 11 0.341 -9.079 1.371 1.00 0.00 C ATOM 116 CG ASN A 11 0.235 -8.543 -0.050 1.00 0.00 C ATOM 117 OD1 ASN A 11 1.222 -8.109 -0.644 1.00 0.00 O ATOM 118 ND2 ASN A 11 -0.966 -8.578 -0.606 1.00 0.00 N ATOM 0 H ASN A 11 -0.727 -6.833 1.639 1.00 0.00 H new ATOM 0 HA ASN A 11 0.797 -8.478 3.392 1.00 0.00 H new ATOM 0 HB2 ASN A 11 1.031 -9.923 1.380 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -0.633 -9.459 1.679 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -1.097 -8.238 -1.559 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -1.760 -8.945 -0.082 1.00 0.00 H new ATOM 125 N THR A 12 2.431 -6.601 1.300 1.00 0.00 N ATOM 126 CA THR A 12 3.755 -6.141 0.941 1.00 0.00 C ATOM 127 C THR A 12 4.419 -5.417 2.112 1.00 0.00 C ATOM 128 O THR A 12 3.933 -4.377 2.576 1.00 0.00 O ATOM 129 CB THR A 12 3.680 -5.214 -0.272 1.00 0.00 C ATOM 130 OG1 THR A 12 2.702 -5.702 -1.199 1.00 0.00 O ATOM 131 CG2 THR A 12 5.033 -5.113 -0.966 1.00 0.00 C ATOM 0 H THR A 12 1.669 -6.070 0.878 1.00 0.00 H new ATOM 0 HA THR A 12 4.360 -7.012 0.689 1.00 0.00 H new ATOM 0 HB THR A 12 3.393 -4.222 0.076 1.00 0.00 H new ATOM 0 HG1 THR A 12 2.406 -6.595 -0.923 1.00 0.00 H new ATOM 0 HG21 THR A 12 4.952 -4.448 -1.826 1.00 0.00 H new ATOM 0 HG22 THR A 12 5.771 -4.717 -0.269 1.00 0.00 H new ATOM 0 HG23 THR A 12 5.345 -6.102 -1.301 1.00 0.00 H new ATOM 139 N PRO A 13 5.539 -5.962 2.609 1.00 0.00 N ATOM 140 CA PRO A 13 6.272 -5.380 3.733 1.00 0.00 C ATOM 141 C PRO A 13 6.696 -3.943 3.464 1.00 0.00 C ATOM 142 O PRO A 13 7.250 -3.630 2.405 1.00 0.00 O ATOM 143 CB PRO A 13 7.504 -6.284 3.886 1.00 0.00 C ATOM 144 CG PRO A 13 7.585 -7.063 2.617 1.00 0.00 C ATOM 145 CD PRO A 13 6.174 -7.195 2.121 1.00 0.00 C ATOM 0 HA PRO A 13 5.656 -5.335 4.631 1.00 0.00 H new ATOM 0 HB2 PRO A 13 8.407 -5.694 4.043 1.00 0.00 H new ATOM 0 HB3 PRO A 13 7.402 -6.945 4.747 1.00 0.00 H new ATOM 0 HG2 PRO A 13 8.210 -6.552 1.885 1.00 0.00 H new ATOM 0 HG3 PRO A 13 8.031 -8.042 2.788 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.133 -7.268 1.034 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.687 -8.085 2.519 1.00 0.00 H new ATOM 153 N GLY A 14 6.427 -3.076 4.428 1.00 0.00 N ATOM 154 CA GLY A 14 6.782 -1.680 4.291 1.00 0.00 C ATOM 155 C GLY A 14 5.690 -0.854 3.640 1.00 0.00 C ATOM 156 O GLY A 14 5.760 0.375 3.641 1.00 0.00 O ATOM 0 H GLY A 14 5.967 -3.316 5.306 1.00 0.00 H new ATOM 0 HA2 GLY A 14 7.003 -1.268 5.276 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.694 -1.599 3.699 1.00 0.00 H new ATOM 160 N CYS A 15 4.684 -1.508 3.074 1.00 0.00 N ATOM 161 CA CYS A 15 3.606 -0.779 2.425 1.00 0.00 C ATOM 162 C CYS A 15 2.488 -0.455 3.401 1.00 0.00 C ATOM 163 O CYS A 15 1.712 -1.328 3.788 1.00 0.00 O ATOM 164 CB CYS A 15 3.051 -1.563 1.239 1.00 0.00 C ATOM 165 SG CYS A 15 4.305 -1.976 -0.012 1.00 0.00 S ATOM 0 H CYS A 15 4.593 -2.524 3.051 1.00 0.00 H new ATOM 0 HA CYS A 15 4.025 0.159 2.060 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.597 -2.484 1.604 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.258 -0.981 0.769 1.00 0.00 H new ATOM 170 N THR A 16 2.401 0.808 3.773 1.00 0.00 N ATOM 171 CA THR A 16 1.370 1.272 4.673 1.00 0.00 C ATOM 172 C THR A 16 0.054 1.371 3.913 1.00 0.00 C ATOM 173 O THR A 16 0.035 1.829 2.766 1.00 0.00 O ATOM 174 CB THR A 16 1.732 2.653 5.249 1.00 0.00 C ATOM 175 OG1 THR A 16 3.158 2.780 5.344 1.00 0.00 O ATOM 176 CG2 THR A 16 1.111 2.846 6.625 1.00 0.00 C ATOM 0 H THR A 16 3.042 1.537 3.459 1.00 0.00 H new ATOM 0 HA THR A 16 1.277 0.565 5.498 1.00 0.00 H new ATOM 0 HB THR A 16 1.338 3.418 4.580 1.00 0.00 H new ATOM 0 HG1 THR A 16 3.384 3.661 5.709 1.00 0.00 H new ATOM 0 HG21 THR A 16 1.381 3.829 7.011 1.00 0.00 H new ATOM 0 HG22 THR A 16 0.026 2.772 6.548 1.00 0.00 H new ATOM 0 HG23 THR A 16 1.481 2.076 7.302 1.00 0.00 H new ATOM 184 N CYS A 17 -1.034 0.940 4.532 1.00 0.00 N ATOM 185 CA CYS A 17 -2.331 0.998 3.881 1.00 0.00 C ATOM 186 C CYS A 17 -2.767 2.447 3.697 1.00 0.00 C ATOM 187 O CYS A 17 -2.845 3.206 4.664 1.00 0.00 O ATOM 188 CB CYS A 17 -3.392 0.244 4.686 1.00 0.00 C ATOM 189 SG CYS A 17 -5.111 0.549 4.134 1.00 0.00 S ATOM 0 H CYS A 17 -1.045 0.550 5.475 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.232 0.521 2.906 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.187 -0.825 4.625 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.304 0.526 5.735 1.00 0.00 H new ATOM 194 N SER A 18 -3.062 2.813 2.467 1.00 0.00 N ATOM 195 CA SER A 18 -3.512 4.152 2.149 1.00 0.00 C ATOM 196 C SER A 18 -4.830 4.065 1.392 1.00 0.00 C ATOM 197 O SER A 18 -5.446 3.003 1.375 1.00 0.00 O ATOM 198 CB SER A 18 -2.459 4.894 1.323 1.00 0.00 C ATOM 199 OG SER A 18 -1.299 5.158 2.090 1.00 0.00 O ATOM 0 H SER A 18 -2.997 2.192 1.661 1.00 0.00 H new ATOM 0 HA SER A 18 -3.662 4.713 3.071 1.00 0.00 H new ATOM 0 HB2 SER A 18 -2.193 4.299 0.449 1.00 0.00 H new ATOM 0 HB3 SER A 18 -2.876 5.831 0.955 1.00 0.00 H new ATOM 0 HG SER A 18 -0.517 5.189 1.500 1.00 0.00 H new ATOM 205 N LYS A 19 -5.249 5.180 0.785 1.00 0.00 N ATOM 206 CA LYS A 19 -6.509 5.274 0.027 1.00 0.00 C ATOM 207 C LYS A 19 -6.740 4.087 -0.927 1.00 0.00 C ATOM 208 O LYS A 19 -6.459 4.165 -2.124 1.00 0.00 O ATOM 209 CB LYS A 19 -6.575 6.604 -0.748 1.00 0.00 C ATOM 210 CG LYS A 19 -5.406 6.862 -1.702 1.00 0.00 C ATOM 211 CD LYS A 19 -4.176 7.392 -0.979 1.00 0.00 C ATOM 212 CE LYS A 19 -3.003 7.578 -1.931 1.00 0.00 C ATOM 213 NZ LYS A 19 -3.303 8.566 -3.005 1.00 0.00 N ATOM 0 H LYS A 19 -4.721 6.053 0.804 1.00 0.00 H new ATOM 0 HA LYS A 19 -7.312 5.239 0.764 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -7.502 6.626 -1.321 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -6.624 7.422 -0.030 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -5.150 5.937 -2.218 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -5.713 7.578 -2.464 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -4.414 8.344 -0.504 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -3.894 6.701 -0.184 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -2.130 7.909 -1.369 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -2.748 6.619 -2.382 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -2.434 8.776 -3.536 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -4.017 8.171 -3.650 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -3.668 9.442 -2.579 1.00 0.00 H new ATOM 227 N ASN A 20 -7.253 2.989 -0.361 1.00 0.00 N ATOM 228 CA ASN A 20 -7.543 1.758 -1.096 1.00 0.00 C ATOM 229 C ASN A 20 -6.286 1.221 -1.797 1.00 0.00 C ATOM 230 O ASN A 20 -6.374 0.453 -2.749 1.00 0.00 O ATOM 231 CB ASN A 20 -8.683 2.016 -2.102 1.00 0.00 C ATOM 232 CG ASN A 20 -9.306 0.750 -2.676 1.00 0.00 C ATOM 233 OD1 ASN A 20 -8.804 0.170 -3.640 1.00 0.00 O ATOM 234 ND2 ASN A 20 -10.409 0.316 -2.088 1.00 0.00 N ATOM 0 H ASN A 20 -7.480 2.932 0.632 1.00 0.00 H new ATOM 0 HA ASN A 20 -7.865 0.992 -0.391 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -9.461 2.600 -1.611 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -8.299 2.623 -2.922 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -10.873 -0.525 -2.431 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -10.796 0.823 -1.292 1.00 0.00 H new ATOM 241 N LYS A 21 -5.109 1.636 -1.331 1.00 0.00 N ATOM 242 CA LYS A 21 -3.848 1.205 -1.937 1.00 0.00 C ATOM 243 C LYS A 21 -2.719 1.172 -0.919 1.00 0.00 C ATOM 244 O LYS A 21 -2.642 2.031 -0.050 1.00 0.00 O ATOM 245 CB LYS A 21 -3.455 2.166 -3.059 1.00 0.00 C ATOM 246 CG LYS A 21 -4.454 2.223 -4.193 1.00 0.00 C ATOM 247 CD LYS A 21 -4.257 1.072 -5.166 1.00 0.00 C ATOM 248 CE LYS A 21 -5.418 0.959 -6.142 1.00 0.00 C ATOM 249 NZ LYS A 21 -6.694 0.630 -5.447 1.00 0.00 N ATOM 0 H LYS A 21 -5.001 2.268 -0.538 1.00 0.00 H new ATOM 0 HA LYS A 21 -4.002 0.199 -2.327 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -3.335 3.166 -2.642 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -2.485 1.868 -3.457 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -5.466 2.191 -3.790 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -4.352 3.170 -4.722 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -3.329 1.217 -5.719 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -4.155 0.139 -4.611 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -5.531 1.898 -6.683 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -5.198 0.189 -6.882 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -7.134 -0.195 -5.902 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -6.500 0.412 -4.449 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -7.340 1.443 -5.505 1.00 0.00 H new ATOM 263 N CYS A 22 -1.824 0.208 -1.054 1.00 0.00 N ATOM 264 CA CYS A 22 -0.680 0.105 -0.162 1.00 0.00 C ATOM 265 C CYS A 22 0.454 0.951 -0.721 1.00 0.00 C ATOM 266 O CYS A 22 0.806 0.834 -1.897 1.00 0.00 O ATOM 267 CB CYS A 22 -0.239 -1.348 -0.016 1.00 0.00 C ATOM 268 SG CYS A 22 -1.592 -2.471 0.445 1.00 0.00 S ATOM 0 H CYS A 22 -1.867 -0.515 -1.772 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.957 0.469 0.827 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.197 -1.684 -0.957 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.546 -1.408 0.738 1.00 0.00 H new ATOM 273 N THR A 23 0.996 1.831 0.102 1.00 0.00 N ATOM 274 CA THR A 23 2.057 2.721 -0.335 1.00 0.00 C ATOM 275 C THR A 23 3.252 2.666 0.608 1.00 0.00 C ATOM 276 O THR A 23 3.089 2.621 1.824 1.00 0.00 O ATOM 277 CB THR A 23 1.544 4.173 -0.399 1.00 0.00 C ATOM 278 OG1 THR A 23 1.026 4.560 0.879 1.00 0.00 O ATOM 279 CG2 THR A 23 0.455 4.329 -1.450 1.00 0.00 C ATOM 0 H THR A 23 0.719 1.948 1.077 1.00 0.00 H new ATOM 0 HA THR A 23 2.371 2.391 -1.325 1.00 0.00 H new ATOM 0 HB THR A 23 2.382 4.814 -0.673 1.00 0.00 H new ATOM 0 HG1 THR A 23 1.470 4.042 1.582 1.00 0.00 H new ATOM 0 HG21 THR A 23 0.114 5.364 -1.470 1.00 0.00 H new ATOM 0 HG22 THR A 23 0.852 4.059 -2.428 1.00 0.00 H new ATOM 0 HG23 THR A 23 -0.383 3.676 -1.205 1.00 0.00 H new ATOM 287 N ARG A 24 4.450 2.711 0.047 1.00 0.00 N ATOM 288 CA ARG A 24 5.660 2.707 0.847 1.00 0.00 C ATOM 289 C ARG A 24 6.079 4.136 1.109 1.00 0.00 C ATOM 290 O ARG A 24 6.589 4.809 0.217 1.00 0.00 O ATOM 291 CB ARG A 24 6.783 1.930 0.156 1.00 0.00 C ATOM 292 CG ARG A 24 6.713 0.436 0.400 1.00 0.00 C ATOM 293 CD ARG A 24 7.819 -0.311 -0.325 1.00 0.00 C ATOM 294 NE ARG A 24 7.876 -1.715 0.080 1.00 0.00 N ATOM 295 CZ ARG A 24 8.685 -2.621 -0.466 1.00 0.00 C ATOM 296 NH1 ARG A 24 9.480 -2.287 -1.478 1.00 0.00 N ATOM 297 NH2 ARG A 24 8.691 -3.864 0.002 1.00 0.00 N ATOM 0 H ARG A 24 4.608 2.751 -0.960 1.00 0.00 H new ATOM 0 HA ARG A 24 5.458 2.205 1.793 1.00 0.00 H new ATOM 0 HB2 ARG A 24 6.740 2.119 -0.917 1.00 0.00 H new ATOM 0 HB3 ARG A 24 7.745 2.304 0.507 1.00 0.00 H new ATOM 0 HG2 ARG A 24 6.784 0.240 1.470 1.00 0.00 H new ATOM 0 HG3 ARG A 24 5.745 0.060 0.070 1.00 0.00 H new ATOM 0 HD2 ARG A 24 7.656 -0.249 -1.401 1.00 0.00 H new ATOM 0 HD3 ARG A 24 8.777 0.167 -0.119 1.00 0.00 H new ATOM 0 HE ARG A 24 7.256 -2.020 0.830 1.00 0.00 H new ATOM 0 HH11 ARG A 24 9.472 -1.333 -1.840 1.00 0.00 H new ATOM 0 HH12 ARG A 24 10.098 -2.985 -1.893 1.00 0.00 H new ATOM 0 HH21 ARG A 24 8.078 -4.121 0.776 1.00 0.00 H new ATOM 0 HH22 ARG A 24 9.309 -4.562 -0.412 1.00 0.00 H new ATOM 311 N ASN A 25 5.821 4.600 2.327 1.00 0.00 N ATOM 312 CA ASN A 25 6.132 5.973 2.719 1.00 0.00 C ATOM 313 C ASN A 25 5.386 6.947 1.813 1.00 0.00 C ATOM 314 O ASN A 25 5.892 8.012 1.469 1.00 0.00 O ATOM 315 CB ASN A 25 7.642 6.246 2.664 1.00 0.00 C ATOM 316 CG ASN A 25 8.430 5.369 3.619 1.00 0.00 C ATOM 317 OD1 ASN A 25 8.166 5.344 4.820 1.00 0.00 O ATOM 318 ND2 ASN A 25 9.409 4.649 3.094 1.00 0.00 N ATOM 0 H ASN A 25 5.394 4.042 3.066 1.00 0.00 H new ATOM 0 HA ASN A 25 5.809 6.114 3.750 1.00 0.00 H new ATOM 0 HB2 ASN A 25 8.000 6.083 1.648 1.00 0.00 H new ATOM 0 HB3 ASN A 25 7.827 7.293 2.902 1.00 0.00 H new ATOM 0 HD21 ASN A 25 9.975 4.046 3.691 1.00 0.00 H new ATOM 0 HD22 ASN A 25 9.597 4.697 2.093 1.00 0.00 H new ATOM 325 N GLY A 26 4.171 6.559 1.430 1.00 0.00 N ATOM 326 CA GLY A 26 3.361 7.395 0.567 1.00 0.00 C ATOM 327 C GLY A 26 3.510 7.059 -0.909 1.00 0.00 C ATOM 328 O GLY A 26 2.698 7.494 -1.726 1.00 0.00 O ATOM 0 H GLY A 26 3.735 5.679 1.704 1.00 0.00 H new ATOM 0 HA2 GLY A 26 2.314 7.292 0.852 1.00 0.00 H new ATOM 0 HA3 GLY A 26 3.633 8.439 0.724 1.00 0.00 H new ATOM 332 N LEU A 27 4.541 6.296 -1.260 1.00 0.00 N ATOM 333 CA LEU A 27 4.774 5.929 -2.653 1.00 0.00 C ATOM 334 C LEU A 27 3.907 4.740 -3.060 1.00 0.00 C ATOM 335 O LEU A 27 4.074 3.629 -2.546 1.00 0.00 O ATOM 336 CB LEU A 27 6.251 5.602 -2.878 1.00 0.00 C ATOM 337 CG LEU A 27 6.651 5.422 -4.342 1.00 0.00 C ATOM 338 CD1 LEU A 27 6.556 6.744 -5.090 1.00 0.00 C ATOM 339 CD2 LEU A 27 8.055 4.846 -4.445 1.00 0.00 C ATOM 0 H LEU A 27 5.225 5.921 -0.603 1.00 0.00 H new ATOM 0 HA LEU A 27 4.500 6.781 -3.275 1.00 0.00 H new ATOM 0 HB2 LEU A 27 6.855 6.400 -2.446 1.00 0.00 H new ATOM 0 HB3 LEU A 27 6.493 4.689 -2.335 1.00 0.00 H new ATOM 0 HG LEU A 27 5.958 4.719 -4.803 1.00 0.00 H new ATOM 0 HD11 LEU A 27 6.845 6.595 -6.130 1.00 0.00 H new ATOM 0 HD12 LEU A 27 5.531 7.113 -5.047 1.00 0.00 H new ATOM 0 HD13 LEU A 27 7.224 7.472 -4.629 1.00 0.00 H new ATOM 0 HD21 LEU A 27 8.322 4.725 -5.495 1.00 0.00 H new ATOM 0 HD22 LEU A 27 8.762 5.523 -3.966 1.00 0.00 H new ATOM 0 HD23 LEU A 27 8.088 3.876 -3.948 1.00 0.00 H new ATOM 351 N PRO A 28 2.971 4.954 -3.997 1.00 0.00 N ATOM 352 CA PRO A 28 2.076 3.907 -4.482 1.00 0.00 C ATOM 353 C PRO A 28 2.743 3.003 -5.507 1.00 0.00 C ATOM 354 O PRO A 28 2.316 2.910 -6.657 1.00 0.00 O ATOM 355 CB PRO A 28 0.936 4.690 -5.119 1.00 0.00 C ATOM 356 CG PRO A 28 1.559 5.961 -5.589 1.00 0.00 C ATOM 357 CD PRO A 28 2.715 6.246 -4.662 1.00 0.00 C ATOM 0 HA PRO A 28 1.758 3.238 -3.683 1.00 0.00 H new ATOM 0 HB2 PRO A 28 0.492 4.138 -5.947 1.00 0.00 H new ATOM 0 HB3 PRO A 28 0.139 4.883 -4.401 1.00 0.00 H new ATOM 0 HG2 PRO A 28 1.903 5.866 -6.619 1.00 0.00 H new ATOM 0 HG3 PRO A 28 0.836 6.777 -5.569 1.00 0.00 H new ATOM 0 HD2 PRO A 28 3.591 6.592 -5.212 1.00 0.00 H new ATOM 0 HD3 PRO A 28 2.465 7.023 -3.940 1.00 0.00 H new ATOM 365 N VAL A 29 3.800 2.349 -5.081 1.00 0.00 N ATOM 366 CA VAL A 29 4.553 1.457 -5.949 1.00 0.00 C ATOM 367 C VAL A 29 4.223 0.002 -5.639 1.00 0.00 C ATOM 368 O VAL A 29 4.477 -0.891 -6.443 1.00 0.00 O ATOM 369 CB VAL A 29 6.077 1.703 -5.812 1.00 0.00 C ATOM 370 CG1 VAL A 29 6.575 1.316 -4.426 1.00 0.00 C ATOM 371 CG2 VAL A 29 6.852 0.963 -6.894 1.00 0.00 C ATOM 0 H VAL A 29 4.164 2.416 -4.131 1.00 0.00 H new ATOM 0 HA VAL A 29 4.264 1.669 -6.978 1.00 0.00 H new ATOM 0 HB VAL A 29 6.252 2.771 -5.944 1.00 0.00 H new ATOM 0 HG11 VAL A 29 7.647 1.500 -4.360 1.00 0.00 H new ATOM 0 HG12 VAL A 29 6.058 1.912 -3.674 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.377 0.259 -4.250 1.00 0.00 H new ATOM 0 HG21 VAL A 29 7.918 1.154 -6.773 1.00 0.00 H new ATOM 0 HG22 VAL A 29 6.663 -0.107 -6.809 1.00 0.00 H new ATOM 0 HG23 VAL A 29 6.530 1.312 -7.875 1.00 0.00 H new