USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 179 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 22 SER OG : rot -55:sc= 1.07 USER MOD Set 1.2: A 29 ASN : amide:sc= -2.04! X(o=-0.97!,f=-1.1) USER MOD Single : A 1 GLY N :NH3+ -120:sc= 0.879 (180deg=0.242) USER MOD Single : A 8 THR OG1 : rot 40:sc= 0.0958 USER MOD Single : A 13 THR OG1 : rot 180:sc=-0.00183 USER MOD Single : A 15 ASN : amide:sc= 1.18 K(o=1.2,f=-0.13) USER MOD Single : A 16 THR OG1 : rot 78:sc= 0.32 USER MOD Single : A 20 THR OG1 : rot -150:sc= 0.00841 USER MOD Single : A 27 THR OG1 : rot -139:sc= -0.0561 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.601 7.627 3.658 1.00 0.00 N ATOM 2 CA GLY A 1 4.470 8.427 3.230 1.00 0.00 C ATOM 3 C GLY A 1 4.156 8.231 1.763 1.00 0.00 C ATOM 4 O GLY A 1 2.992 8.181 1.367 1.00 0.00 O ATOM 0 H1 GLY A 1 5.301 6.977 4.412 1.00 0.00 H new ATOM 0 H2 GLY A 1 5.963 7.079 2.852 1.00 0.00 H new ATOM 0 H3 GLY A 1 6.351 8.251 4.017 1.00 0.00 H new ATOM 0 HA2 GLY A 1 3.595 8.165 3.825 1.00 0.00 H new ATOM 0 HA3 GLY A 1 4.680 9.480 3.418 1.00 0.00 H new ATOM 8 N LEU A 2 5.208 8.122 0.960 1.00 0.00 N ATOM 9 CA LEU A 2 5.069 7.934 -0.477 1.00 0.00 C ATOM 10 C LEU A 2 4.453 6.572 -0.796 1.00 0.00 C ATOM 11 O LEU A 2 5.035 5.530 -0.483 1.00 0.00 O ATOM 12 CB LEU A 2 6.440 8.053 -1.155 1.00 0.00 C ATOM 13 CG LEU A 2 6.436 7.901 -2.678 1.00 0.00 C ATOM 14 CD1 LEU A 2 5.696 9.057 -3.334 1.00 0.00 C ATOM 15 CD2 LEU A 2 7.859 7.807 -3.206 1.00 0.00 C ATOM 0 H LEU A 2 6.174 8.161 1.285 1.00 0.00 H new ATOM 0 HA LEU A 2 4.405 8.710 -0.858 1.00 0.00 H new ATOM 0 HB2 LEU A 2 6.867 9.024 -0.905 1.00 0.00 H new ATOM 0 HB3 LEU A 2 7.102 7.296 -0.733 1.00 0.00 H new ATOM 0 HG LEU A 2 5.913 6.978 -2.929 1.00 0.00 H new ATOM 0 HD11 LEU A 2 5.706 8.928 -4.416 1.00 0.00 H new ATOM 0 HD12 LEU A 2 4.665 9.077 -2.980 1.00 0.00 H new ATOM 0 HD13 LEU A 2 6.186 9.996 -3.076 1.00 0.00 H new ATOM 0 HD21 LEU A 2 7.838 7.699 -4.290 1.00 0.00 H new ATOM 0 HD22 LEU A 2 8.406 8.712 -2.942 1.00 0.00 H new ATOM 0 HD23 LEU A 2 8.354 6.942 -2.765 1.00 0.00 H new ATOM 27 N PRO A 3 3.270 6.562 -1.432 1.00 0.00 N ATOM 28 CA PRO A 3 2.570 5.335 -1.809 1.00 0.00 C ATOM 29 C PRO A 3 3.191 4.687 -3.044 1.00 0.00 C ATOM 30 O PRO A 3 2.528 4.516 -4.064 1.00 0.00 O ATOM 31 CB PRO A 3 1.134 5.799 -2.110 1.00 0.00 C ATOM 32 CG PRO A 3 1.093 7.259 -1.785 1.00 0.00 C ATOM 33 CD PRO A 3 2.510 7.747 -1.844 1.00 0.00 C ATOM 0 HA PRO A 3 2.620 4.581 -1.023 1.00 0.00 H new ATOM 0 HB2 PRO A 3 0.879 5.625 -3.155 1.00 0.00 H new ATOM 0 HB3 PRO A 3 0.412 5.246 -1.510 1.00 0.00 H new ATOM 0 HG2 PRO A 3 0.467 7.798 -2.496 1.00 0.00 H new ATOM 0 HG3 PRO A 3 0.666 7.425 -0.796 1.00 0.00 H new ATOM 0 HD2 PRO A 3 2.784 8.077 -2.846 1.00 0.00 H new ATOM 0 HD3 PRO A 3 2.677 8.590 -1.174 1.00 0.00 H new ATOM 41 N VAL A 4 4.474 4.350 -2.940 1.00 0.00 N ATOM 42 CA VAL A 4 5.219 3.738 -4.040 1.00 0.00 C ATOM 43 C VAL A 4 4.535 2.469 -4.537 1.00 0.00 C ATOM 44 O VAL A 4 4.476 2.206 -5.735 1.00 0.00 O ATOM 45 CB VAL A 4 6.675 3.427 -3.614 1.00 0.00 C ATOM 46 CG1 VAL A 4 6.732 2.411 -2.481 1.00 0.00 C ATOM 47 CG2 VAL A 4 7.502 2.961 -4.804 1.00 0.00 C ATOM 0 H VAL A 4 5.026 4.492 -2.094 1.00 0.00 H new ATOM 0 HA VAL A 4 5.240 4.456 -4.860 1.00 0.00 H new ATOM 0 HB VAL A 4 7.107 4.355 -3.238 1.00 0.00 H new ATOM 0 HG11 VAL A 4 7.772 2.222 -2.214 1.00 0.00 H new ATOM 0 HG12 VAL A 4 6.200 2.803 -1.614 1.00 0.00 H new ATOM 0 HG13 VAL A 4 6.265 1.480 -2.803 1.00 0.00 H new ATOM 0 HG21 VAL A 4 8.520 2.749 -4.479 1.00 0.00 H new ATOM 0 HG22 VAL A 4 7.059 2.057 -5.223 1.00 0.00 H new ATOM 0 HG23 VAL A 4 7.519 3.743 -5.564 1.00 0.00 H new ATOM 57 N CYS A 5 4.023 1.701 -3.598 1.00 0.00 N ATOM 58 CA CYS A 5 3.331 0.458 -3.904 1.00 0.00 C ATOM 59 C CYS A 5 2.047 0.733 -4.675 1.00 0.00 C ATOM 60 O CYS A 5 1.812 0.178 -5.747 1.00 0.00 O ATOM 61 CB CYS A 5 3.013 -0.286 -2.609 1.00 0.00 C ATOM 62 SG CYS A 5 4.481 -0.636 -1.588 1.00 0.00 S ATOM 0 H CYS A 5 4.072 1.917 -2.602 1.00 0.00 H new ATOM 0 HA CYS A 5 3.980 -0.159 -4.526 1.00 0.00 H new ATOM 0 HB2 CYS A 5 2.307 0.304 -2.025 1.00 0.00 H new ATOM 0 HB3 CYS A 5 2.518 -1.226 -2.852 1.00 0.00 H new ATOM 67 N GLY A 6 1.232 1.608 -4.112 1.00 0.00 N ATOM 68 CA GLY A 6 -0.028 1.987 -4.732 1.00 0.00 C ATOM 69 C GLY A 6 -1.057 0.874 -4.724 1.00 0.00 C ATOM 70 O GLY A 6 -2.101 0.982 -5.367 1.00 0.00 O ATOM 0 H GLY A 6 1.420 2.072 -3.223 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -0.436 2.853 -4.211 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.159 2.293 -5.761 1.00 0.00 H new ATOM 74 N GLU A 7 -0.771 -0.193 -3.992 1.00 0.00 N ATOM 75 CA GLU A 7 -1.684 -1.319 -3.901 1.00 0.00 C ATOM 76 C GLU A 7 -2.879 -0.968 -3.035 1.00 0.00 C ATOM 77 O GLU A 7 -2.736 -0.333 -1.992 1.00 0.00 O ATOM 78 CB GLU A 7 -0.990 -2.544 -3.316 1.00 0.00 C ATOM 79 CG GLU A 7 0.198 -3.030 -4.126 1.00 0.00 C ATOM 80 CD GLU A 7 0.791 -4.303 -3.564 1.00 0.00 C ATOM 81 OE1 GLU A 7 1.408 -4.253 -2.475 1.00 0.00 O ATOM 82 OE2 GLU A 7 0.622 -5.362 -4.195 1.00 0.00 O ATOM 0 H GLU A 7 0.088 -0.301 -3.452 1.00 0.00 H new ATOM 0 HA GLU A 7 -2.020 -1.549 -4.912 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -0.656 -2.311 -2.305 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -1.715 -3.354 -3.233 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -0.113 -3.200 -5.157 1.00 0.00 H new ATOM 0 HG3 GLU A 7 0.963 -2.254 -4.148 1.00 0.00 H new ATOM 89 N THR A 8 -4.049 -1.393 -3.462 1.00 0.00 N ATOM 90 CA THR A 8 -5.258 -1.139 -2.716 1.00 0.00 C ATOM 91 C THR A 8 -5.413 -2.166 -1.603 1.00 0.00 C ATOM 92 O THR A 8 -5.402 -3.372 -1.852 1.00 0.00 O ATOM 93 CB THR A 8 -6.483 -1.184 -3.631 1.00 0.00 C ATOM 94 OG1 THR A 8 -6.393 -2.317 -4.506 1.00 0.00 O ATOM 95 CG2 THR A 8 -6.603 0.094 -4.449 1.00 0.00 C ATOM 0 H THR A 8 -4.186 -1.918 -4.326 1.00 0.00 H new ATOM 0 HA THR A 8 -5.184 -0.142 -2.281 1.00 0.00 H new ATOM 0 HB THR A 8 -7.373 -1.274 -3.008 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.045 -3.087 -4.010 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.482 0.034 -5.090 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.700 0.948 -3.778 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.712 0.217 -5.065 1.00 0.00 H new ATOM 103 N CYS A 9 -5.557 -1.687 -0.383 1.00 0.00 N ATOM 104 CA CYS A 9 -5.709 -2.566 0.771 1.00 0.00 C ATOM 105 C CYS A 9 -7.169 -2.920 0.988 1.00 0.00 C ATOM 106 O CYS A 9 -7.714 -2.742 2.077 1.00 0.00 O ATOM 107 CB CYS A 9 -5.156 -1.903 2.021 1.00 0.00 C ATOM 108 SG CYS A 9 -5.011 -3.022 3.451 1.00 0.00 S ATOM 0 H CYS A 9 -5.573 -0.692 -0.160 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.149 -3.480 0.573 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.173 -1.489 1.796 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -5.800 -1.066 2.291 1.00 0.00 H new ATOM 113 N VAL A 10 -7.807 -3.413 -0.052 1.00 0.00 N ATOM 114 CA VAL A 10 -9.212 -3.783 0.028 1.00 0.00 C ATOM 115 C VAL A 10 -9.378 -5.146 0.714 1.00 0.00 C ATOM 116 O VAL A 10 -10.074 -6.031 0.222 1.00 0.00 O ATOM 117 CB VAL A 10 -9.877 -3.809 -1.370 1.00 0.00 C ATOM 118 CG1 VAL A 10 -11.396 -3.814 -1.252 1.00 0.00 C ATOM 119 CG2 VAL A 10 -9.414 -2.627 -2.209 1.00 0.00 C ATOM 0 H VAL A 10 -7.379 -3.568 -0.965 1.00 0.00 H new ATOM 0 HA VAL A 10 -9.713 -3.022 0.626 1.00 0.00 H new ATOM 0 HB VAL A 10 -9.571 -4.728 -1.869 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -11.838 -3.832 -2.248 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -11.715 -4.696 -0.697 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -11.723 -2.917 -0.726 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -9.894 -2.665 -3.187 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -9.684 -1.697 -1.708 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -8.332 -2.671 -2.333 1.00 0.00 H new ATOM 129 N GLY A 11 -8.725 -5.304 1.857 1.00 0.00 N ATOM 130 CA GLY A 11 -8.812 -6.548 2.597 1.00 0.00 C ATOM 131 C GLY A 11 -7.770 -6.656 3.694 1.00 0.00 C ATOM 132 O GLY A 11 -7.389 -7.760 4.077 1.00 0.00 O ATOM 0 H GLY A 11 -8.135 -4.591 2.286 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -9.806 -6.635 3.037 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -8.695 -7.384 1.908 1.00 0.00 H new ATOM 136 N GLY A 12 -7.322 -5.509 4.211 1.00 0.00 N ATOM 137 CA GLY A 12 -6.331 -5.496 5.279 1.00 0.00 C ATOM 138 C GLY A 12 -5.070 -6.267 4.931 1.00 0.00 C ATOM 139 O GLY A 12 -4.557 -7.023 5.754 1.00 0.00 O ATOM 0 H GLY A 12 -7.630 -4.585 3.907 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -6.067 -4.464 5.509 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -6.772 -5.920 6.181 1.00 0.00 H new ATOM 143 N THR A 13 -4.570 -6.082 3.718 1.00 0.00 N ATOM 144 CA THR A 13 -3.373 -6.778 3.285 1.00 0.00 C ATOM 145 C THR A 13 -2.604 -5.974 2.243 1.00 0.00 C ATOM 146 O THR A 13 -3.180 -5.170 1.506 1.00 0.00 O ATOM 147 CB THR A 13 -3.715 -8.172 2.719 1.00 0.00 C ATOM 148 OG1 THR A 13 -2.517 -8.892 2.395 1.00 0.00 O ATOM 149 CG2 THR A 13 -4.600 -8.069 1.484 1.00 0.00 C ATOM 0 H THR A 13 -4.975 -5.458 3.020 1.00 0.00 H new ATOM 0 HA THR A 13 -2.739 -6.899 4.164 1.00 0.00 H new ATOM 0 HB THR A 13 -4.263 -8.713 3.491 1.00 0.00 H new ATOM 0 HG1 THR A 13 -2.752 -9.774 2.039 1.00 0.00 H new ATOM 0 HG21 THR A 13 -4.822 -9.069 1.111 1.00 0.00 H new ATOM 0 HG22 THR A 13 -5.530 -7.564 1.744 1.00 0.00 H new ATOM 0 HG23 THR A 13 -4.082 -7.500 0.712 1.00 0.00 H new ATOM 157 N CYS A 14 -1.305 -6.219 2.189 1.00 0.00 N ATOM 158 CA CYS A 14 -0.412 -5.561 1.246 1.00 0.00 C ATOM 159 C CYS A 14 0.622 -6.572 0.771 1.00 0.00 C ATOM 160 O CYS A 14 1.169 -7.324 1.578 1.00 0.00 O ATOM 161 CB CYS A 14 0.286 -4.364 1.901 1.00 0.00 C ATOM 162 SG CYS A 14 -0.850 -3.121 2.610 1.00 0.00 S ATOM 0 H CYS A 14 -0.836 -6.885 2.803 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.990 -5.189 0.400 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.943 -4.730 2.690 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.919 -3.878 1.159 1.00 0.00 H new ATOM 167 N ASN A 15 0.868 -6.616 -0.530 1.00 0.00 N ATOM 168 CA ASN A 15 1.818 -7.570 -1.089 1.00 0.00 C ATOM 169 C ASN A 15 3.245 -7.052 -1.005 1.00 0.00 C ATOM 170 O ASN A 15 4.160 -7.792 -0.642 1.00 0.00 O ATOM 171 CB ASN A 15 1.482 -7.883 -2.549 1.00 0.00 C ATOM 172 CG ASN A 15 0.053 -8.351 -2.741 1.00 0.00 C ATOM 173 OD1 ASN A 15 -0.361 -9.381 -2.206 1.00 0.00 O ATOM 174 ND2 ASN A 15 -0.713 -7.590 -3.506 1.00 0.00 N ATOM 0 H ASN A 15 0.426 -6.006 -1.217 1.00 0.00 H new ATOM 0 HA ASN A 15 1.740 -8.481 -0.495 1.00 0.00 H new ATOM 0 HB2 ASN A 15 1.651 -6.992 -3.154 1.00 0.00 H new ATOM 0 HB3 ASN A 15 2.162 -8.651 -2.916 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -1.686 -7.849 -3.671 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -0.331 -6.745 -3.930 1.00 0.00 H new ATOM 181 N THR A 16 3.437 -5.789 -1.367 1.00 0.00 N ATOM 182 CA THR A 16 4.764 -5.189 -1.357 1.00 0.00 C ATOM 183 C THR A 16 5.290 -4.983 0.067 1.00 0.00 C ATOM 184 O THR A 16 4.762 -4.165 0.842 1.00 0.00 O ATOM 185 CB THR A 16 4.768 -3.845 -2.103 1.00 0.00 C ATOM 186 OG1 THR A 16 3.990 -3.949 -3.303 1.00 0.00 O ATOM 187 CG2 THR A 16 6.191 -3.433 -2.459 1.00 0.00 C ATOM 0 H THR A 16 2.692 -5.162 -1.670 1.00 0.00 H new ATOM 0 HA THR A 16 5.426 -5.888 -1.869 1.00 0.00 H new ATOM 0 HB THR A 16 4.333 -3.089 -1.449 1.00 0.00 H new ATOM 0 HG1 THR A 16 3.037 -3.902 -3.080 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.172 -2.479 -2.986 1.00 0.00 H new ATOM 0 HG22 THR A 16 6.779 -3.332 -1.547 1.00 0.00 H new ATOM 0 HG23 THR A 16 6.641 -4.193 -3.099 1.00 0.00 H new ATOM 195 N PRO A 17 6.358 -5.717 0.427 1.00 0.00 N ATOM 196 CA PRO A 17 6.973 -5.619 1.746 1.00 0.00 C ATOM 197 C PRO A 17 7.476 -4.216 2.017 1.00 0.00 C ATOM 198 O PRO A 17 8.145 -3.607 1.183 1.00 0.00 O ATOM 199 CB PRO A 17 8.137 -6.616 1.694 1.00 0.00 C ATOM 200 CG PRO A 17 7.819 -7.522 0.555 1.00 0.00 C ATOM 201 CD PRO A 17 7.054 -6.688 -0.431 1.00 0.00 C ATOM 0 HA PRO A 17 6.267 -5.839 2.547 1.00 0.00 H new ATOM 0 HB2 PRO A 17 9.087 -6.105 1.538 1.00 0.00 H new ATOM 0 HB3 PRO A 17 8.223 -7.171 2.628 1.00 0.00 H new ATOM 0 HG2 PRO A 17 8.729 -7.921 0.107 1.00 0.00 H new ATOM 0 HG3 PRO A 17 7.227 -8.375 0.887 1.00 0.00 H new ATOM 0 HD2 PRO A 17 7.716 -6.196 -1.143 1.00 0.00 H new ATOM 0 HD3 PRO A 17 6.354 -7.289 -1.011 1.00 0.00 H new ATOM 209 N GLY A 18 7.121 -3.700 3.176 1.00 0.00 N ATOM 210 CA GLY A 18 7.511 -2.360 3.527 1.00 0.00 C ATOM 211 C GLY A 18 6.315 -1.440 3.518 1.00 0.00 C ATOM 212 O GLY A 18 6.291 -0.432 4.223 1.00 0.00 O ATOM 0 H GLY A 18 6.568 -4.187 3.882 1.00 0.00 H new ATOM 0 HA2 GLY A 18 7.972 -2.356 4.515 1.00 0.00 H new ATOM 0 HA3 GLY A 18 8.261 -1.998 2.824 1.00 0.00 H new ATOM 216 N CYS A 19 5.308 -1.794 2.725 1.00 0.00 N ATOM 217 CA CYS A 19 4.106 -0.979 2.659 1.00 0.00 C ATOM 218 C CYS A 19 3.092 -1.414 3.703 1.00 0.00 C ATOM 219 O CYS A 19 2.711 -2.581 3.782 1.00 0.00 O ATOM 220 CB CYS A 19 3.486 -1.004 1.263 1.00 0.00 C ATOM 221 SG CYS A 19 4.109 0.313 0.163 1.00 0.00 S ATOM 0 H CYS A 19 5.301 -2.623 2.131 1.00 0.00 H new ATOM 0 HA CYS A 19 4.399 0.048 2.875 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.684 -1.973 0.804 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.404 -0.909 1.353 1.00 0.00 H new ATOM 226 N THR A 20 2.662 -0.453 4.496 1.00 0.00 N ATOM 227 CA THR A 20 1.688 -0.677 5.542 1.00 0.00 C ATOM 228 C THR A 20 0.290 -0.369 5.014 1.00 0.00 C ATOM 229 O THR A 20 0.125 0.500 4.156 1.00 0.00 O ATOM 230 CB THR A 20 1.993 0.220 6.755 1.00 0.00 C ATOM 231 OG1 THR A 20 3.414 0.375 6.889 1.00 0.00 O ATOM 232 CG2 THR A 20 1.423 -0.377 8.034 1.00 0.00 C ATOM 0 H THR A 20 2.982 0.513 4.431 1.00 0.00 H new ATOM 0 HA THR A 20 1.738 -1.720 5.854 1.00 0.00 H new ATOM 0 HB THR A 20 1.526 1.191 6.592 1.00 0.00 H new ATOM 0 HG1 THR A 20 3.641 0.503 7.834 1.00 0.00 H new ATOM 0 HG21 THR A 20 1.653 0.277 8.875 1.00 0.00 H new ATOM 0 HG22 THR A 20 0.342 -0.478 7.938 1.00 0.00 H new ATOM 0 HG23 THR A 20 1.865 -1.358 8.206 1.00 0.00 H new ATOM 240 N CYS A 21 -0.707 -1.083 5.505 1.00 0.00 N ATOM 241 CA CYS A 21 -2.070 -0.865 5.052 1.00 0.00 C ATOM 242 C CYS A 21 -2.629 0.447 5.591 1.00 0.00 C ATOM 243 O CYS A 21 -2.835 0.603 6.794 1.00 0.00 O ATOM 244 CB CYS A 21 -2.974 -2.025 5.472 1.00 0.00 C ATOM 245 SG CYS A 21 -4.731 -1.790 5.038 1.00 0.00 S ATOM 0 H CYS A 21 -0.601 -1.812 6.211 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.047 -0.809 3.964 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.614 -2.941 5.004 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.892 -2.165 6.550 1.00 0.00 H new ATOM 250 N SER A 22 -2.899 1.369 4.687 1.00 0.00 N ATOM 251 CA SER A 22 -3.469 2.652 5.033 1.00 0.00 C ATOM 252 C SER A 22 -4.750 2.801 4.235 1.00 0.00 C ATOM 253 O SER A 22 -4.847 3.633 3.333 1.00 0.00 O ATOM 254 CB SER A 22 -2.484 3.781 4.732 1.00 0.00 C ATOM 255 OG SER A 22 -1.259 3.570 5.413 1.00 0.00 O ATOM 0 H SER A 22 -2.728 1.246 3.689 1.00 0.00 H new ATOM 0 HA SER A 22 -3.684 2.708 6.100 1.00 0.00 H new ATOM 0 HB2 SER A 22 -2.304 3.837 3.658 1.00 0.00 H new ATOM 0 HB3 SER A 22 -2.914 4.736 5.034 1.00 0.00 H new ATOM 0 HG SER A 22 -1.433 3.455 6.371 1.00 0.00 H new ATOM 261 N TRP A 23 -5.690 1.909 4.554 1.00 0.00 N ATOM 262 CA TRP A 23 -6.990 1.798 3.892 1.00 0.00 C ATOM 263 C TRP A 23 -7.475 3.120 3.297 1.00 0.00 C ATOM 264 O TRP A 23 -7.484 4.156 3.964 1.00 0.00 O ATOM 265 CB TRP A 23 -8.029 1.272 4.883 1.00 0.00 C ATOM 266 CG TRP A 23 -9.216 0.639 4.223 1.00 0.00 C ATOM 267 CD1 TRP A 23 -9.301 -0.634 3.738 1.00 0.00 C ATOM 268 CD2 TRP A 23 -10.480 1.255 3.956 1.00 0.00 C ATOM 269 NE1 TRP A 23 -10.545 -0.851 3.199 1.00 0.00 N ATOM 270 CE2 TRP A 23 -11.288 0.294 3.320 1.00 0.00 C ATOM 271 CE3 TRP A 23 -11.008 2.524 4.198 1.00 0.00 C ATOM 272 CZ2 TRP A 23 -12.595 0.565 2.924 1.00 0.00 C ATOM 273 CZ3 TRP A 23 -12.305 2.794 3.805 1.00 0.00 C ATOM 274 CH2 TRP A 23 -13.086 1.818 3.174 1.00 0.00 C ATOM 0 H TRP A 23 -5.564 1.225 5.301 1.00 0.00 H new ATOM 0 HA TRP A 23 -6.864 1.102 3.063 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -7.556 0.542 5.540 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -8.369 2.095 5.512 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -8.506 -1.364 3.773 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -10.864 -1.723 2.777 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -10.413 3.283 4.684 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -13.199 -0.186 2.437 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -12.723 3.773 3.987 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -14.096 2.059 2.879 1.00 0.00 H new ATOM 285 N PRO A 24 -7.873 3.091 2.018 1.00 0.00 N ATOM 286 CA PRO A 24 -7.875 1.879 1.210 1.00 0.00 C ATOM 287 C PRO A 24 -6.610 1.689 0.359 1.00 0.00 C ATOM 288 O PRO A 24 -6.667 1.058 -0.695 1.00 0.00 O ATOM 289 CB PRO A 24 -9.082 2.118 0.309 1.00 0.00 C ATOM 290 CG PRO A 24 -9.128 3.603 0.103 1.00 0.00 C ATOM 291 CD PRO A 24 -8.377 4.239 1.253 1.00 0.00 C ATOM 0 HA PRO A 24 -7.910 0.979 1.824 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -8.976 1.592 -0.640 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -9.999 1.756 0.774 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -8.673 3.873 -0.850 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -10.159 3.956 0.075 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -7.564 4.872 0.899 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -9.030 4.868 1.858 1.00 0.00 H new ATOM 299 N VAL A 25 -5.472 2.226 0.799 1.00 0.00 N ATOM 300 CA VAL A 25 -4.234 2.092 0.019 1.00 0.00 C ATOM 301 C VAL A 25 -3.011 1.768 0.880 1.00 0.00 C ATOM 302 O VAL A 25 -2.831 2.300 1.970 1.00 0.00 O ATOM 303 CB VAL A 25 -3.934 3.369 -0.803 1.00 0.00 C ATOM 304 CG1 VAL A 25 -4.917 3.519 -1.955 1.00 0.00 C ATOM 305 CG2 VAL A 25 -3.959 4.607 0.084 1.00 0.00 C ATOM 0 H VAL A 25 -5.377 2.747 1.671 1.00 0.00 H new ATOM 0 HA VAL A 25 -4.413 1.252 -0.652 1.00 0.00 H new ATOM 0 HB VAL A 25 -2.932 3.268 -1.220 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -4.684 4.424 -2.516 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -4.841 2.654 -2.613 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -5.931 3.587 -1.561 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -3.745 5.490 -0.518 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -4.944 4.708 0.540 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -3.206 4.510 0.866 1.00 0.00 H new ATOM 315 N CYS A 26 -2.163 0.892 0.368 1.00 0.00 N ATOM 316 CA CYS A 26 -0.943 0.505 1.060 1.00 0.00 C ATOM 317 C CYS A 26 0.166 1.526 0.810 1.00 0.00 C ATOM 318 O CYS A 26 0.451 1.877 -0.338 1.00 0.00 O ATOM 319 CB CYS A 26 -0.487 -0.881 0.601 1.00 0.00 C ATOM 320 SG CYS A 26 -1.665 -2.213 0.986 1.00 0.00 S ATOM 0 H CYS A 26 -2.298 0.431 -0.532 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.154 0.473 2.129 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.319 -0.859 -0.476 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.471 -1.110 1.069 1.00 0.00 H new ATOM 325 N THR A 27 0.802 1.981 1.878 1.00 0.00 N ATOM 326 CA THR A 27 1.892 2.939 1.775 1.00 0.00 C ATOM 327 C THR A 27 2.859 2.742 2.934 1.00 0.00 C ATOM 328 O THR A 27 2.511 2.129 3.940 1.00 0.00 O ATOM 329 CB THR A 27 1.393 4.401 1.734 1.00 0.00 C ATOM 330 OG1 THR A 27 2.500 5.297 1.575 1.00 0.00 O ATOM 331 CG2 THR A 27 0.621 4.764 2.992 1.00 0.00 C ATOM 0 H THR A 27 0.580 1.700 2.833 1.00 0.00 H new ATOM 0 HA THR A 27 2.404 2.754 0.831 1.00 0.00 H new ATOM 0 HB THR A 27 0.720 4.495 0.882 1.00 0.00 H new ATOM 0 HG1 THR A 27 2.371 6.081 2.148 1.00 0.00 H new ATOM 0 HG21 THR A 27 0.286 5.799 2.927 1.00 0.00 H new ATOM 0 HG22 THR A 27 -0.244 4.108 3.090 1.00 0.00 H new ATOM 0 HG23 THR A 27 1.267 4.645 3.862 1.00 0.00 H new ATOM 339 N ARG A 28 4.066 3.252 2.794 1.00 0.00 N ATOM 340 CA ARG A 28 5.066 3.117 3.835 1.00 0.00 C ATOM 341 C ARG A 28 4.748 4.064 4.975 1.00 0.00 C ATOM 342 O ARG A 28 4.957 5.271 4.863 1.00 0.00 O ATOM 343 CB ARG A 28 6.462 3.410 3.285 1.00 0.00 C ATOM 344 CG ARG A 28 7.576 3.093 4.270 1.00 0.00 C ATOM 345 CD ARG A 28 8.901 3.695 3.831 1.00 0.00 C ATOM 346 NE ARG A 28 8.867 5.162 3.809 1.00 0.00 N ATOM 347 CZ ARG A 28 8.727 5.932 4.896 1.00 0.00 C ATOM 348 NH1 ARG A 28 8.634 5.383 6.104 1.00 0.00 N ATOM 349 NH2 ARG A 28 8.682 7.255 4.770 1.00 0.00 N ATOM 0 H ARG A 28 4.379 3.764 1.969 1.00 0.00 H new ATOM 0 HA ARG A 28 5.051 2.091 4.202 1.00 0.00 H new ATOM 0 HB2 ARG A 28 6.615 2.830 2.375 1.00 0.00 H new ATOM 0 HB3 ARG A 28 6.522 4.462 3.006 1.00 0.00 H new ATOM 0 HG2 ARG A 28 7.311 3.476 5.255 1.00 0.00 H new ATOM 0 HG3 ARG A 28 7.681 2.012 4.366 1.00 0.00 H new ATOM 0 HD2 ARG A 28 9.690 3.362 4.506 1.00 0.00 H new ATOM 0 HD3 ARG A 28 9.154 3.325 2.838 1.00 0.00 H new ATOM 0 HE ARG A 28 8.956 5.626 2.905 1.00 0.00 H new ATOM 0 HH11 ARG A 28 8.669 4.369 6.207 1.00 0.00 H new ATOM 0 HH12 ARG A 28 8.528 5.976 6.927 1.00 0.00 H new ATOM 0 HH21 ARG A 28 8.754 7.682 3.847 1.00 0.00 H new ATOM 0 HH22 ARG A 28 8.575 7.843 5.597 1.00 0.00 H new ATOM 363 N ASN A 29 4.229 3.523 6.063 1.00 0.00 N ATOM 364 CA ASN A 29 3.876 4.347 7.207 1.00 0.00 C ATOM 365 C ASN A 29 5.109 4.705 8.031 1.00 0.00 C ATOM 366 O ASN A 29 6.246 4.458 7.616 1.00 0.00 O ATOM 367 CB ASN A 29 2.838 3.649 8.094 1.00 0.00 C ATOM 368 CG ASN A 29 1.456 3.570 7.462 1.00 0.00 C ATOM 369 OD1 ASN A 29 0.524 3.034 8.057 1.00 0.00 O ATOM 370 ND2 ASN A 29 1.311 4.097 6.256 1.00 0.00 N ATOM 0 H ASN A 29 4.044 2.527 6.179 1.00 0.00 H new ATOM 0 HA ASN A 29 3.439 5.267 6.820 1.00 0.00 H new ATOM 0 HB2 ASN A 29 3.184 2.640 8.320 1.00 0.00 H new ATOM 0 HB3 ASN A 29 2.765 4.181 9.043 1.00 0.00 H new ATOM 0 HD21 ASN A 29 0.403 4.066 5.792 1.00 0.00 H new ATOM 0 HD22 ASN A 29 2.107 4.534 5.791 1.00 0.00 H new TER 377 ASN A 29