USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 197 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 GLY H1 : A 1 GLY N : A 29 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 29 ASN C :(NH2R) USER MOD Set 1.1: A 22 SER OG : rot 70:sc= 0.877 USER MOD Set 1.2: A 27 LYS NZ :NH3+ 163:sc= 0.941 (180deg=0) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.223 (180deg=-0.223) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0.38 USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.265 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot -81:sc= -1.06! USER MOD Single : A 17 GLN :FLIP amide:sc= -0.0764 F(o=-2,f=-0.076) USER MOD Single : A 20 THR OG1 : rot -53:sc= 1.2 USER MOD Single : A 29 ASN : amide:sc=-0.00179 K(o=-0.0018,f=-0.79) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.442 6.928 5.023 1.00 0.00 N ATOM 2 CA GLY A 1 2.945 8.060 4.264 1.00 0.00 C ATOM 3 C GLY A 1 3.539 8.146 2.867 1.00 0.00 C ATOM 4 O GLY A 1 3.445 9.183 2.214 1.00 0.00 O ATOM 0 H2 GLY A 1 3.002 6.922 5.965 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.860 7.991 4.188 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.169 8.979 4.805 1.00 0.00 H new ATOM 8 N LEU A 2 4.128 7.051 2.397 1.00 0.00 N ATOM 9 CA LEU A 2 4.723 7.007 1.069 1.00 0.00 C ATOM 10 C LEU A 2 4.341 5.713 0.354 1.00 0.00 C ATOM 11 O LEU A 2 4.545 4.617 0.877 1.00 0.00 O ATOM 12 CB LEU A 2 6.250 7.111 1.161 1.00 0.00 C ATOM 13 CG LEU A 2 6.788 8.438 1.703 1.00 0.00 C ATOM 14 CD1 LEU A 2 8.294 8.357 1.901 1.00 0.00 C ATOM 15 CD2 LEU A 2 6.438 9.582 0.763 1.00 0.00 C ATOM 0 H LEU A 2 4.205 6.179 2.920 1.00 0.00 H new ATOM 0 HA LEU A 2 4.342 7.854 0.499 1.00 0.00 H new ATOM 0 HB2 LEU A 2 6.614 6.304 1.797 1.00 0.00 H new ATOM 0 HB3 LEU A 2 6.669 6.948 0.168 1.00 0.00 H new ATOM 0 HG LEU A 2 6.319 8.631 2.668 1.00 0.00 H new ATOM 0 HD11 LEU A 2 8.662 9.308 2.287 1.00 0.00 H new ATOM 0 HD12 LEU A 2 8.525 7.563 2.611 1.00 0.00 H new ATOM 0 HD13 LEU A 2 8.775 8.142 0.947 1.00 0.00 H new ATOM 0 HD21 LEU A 2 6.829 10.516 1.166 1.00 0.00 H new ATOM 0 HD22 LEU A 2 6.879 9.396 -0.216 1.00 0.00 H new ATOM 0 HD23 LEU A 2 5.355 9.654 0.665 1.00 0.00 H new ATOM 27 N PRO A 3 3.780 5.820 -0.857 1.00 0.00 N ATOM 28 CA PRO A 3 3.367 4.664 -1.659 1.00 0.00 C ATOM 29 C PRO A 3 4.560 3.958 -2.302 1.00 0.00 C ATOM 30 O PRO A 3 4.601 3.759 -3.515 1.00 0.00 O ATOM 31 CB PRO A 3 2.462 5.273 -2.742 1.00 0.00 C ATOM 32 CG PRO A 3 2.307 6.718 -2.387 1.00 0.00 C ATOM 33 CD PRO A 3 3.502 7.075 -1.555 1.00 0.00 C ATOM 0 HA PRO A 3 2.870 3.906 -1.053 1.00 0.00 H new ATOM 0 HB2 PRO A 3 2.907 5.160 -3.731 1.00 0.00 H new ATOM 0 HB3 PRO A 3 1.494 4.772 -2.769 1.00 0.00 H new ATOM 0 HG2 PRO A 3 2.258 7.336 -3.284 1.00 0.00 H new ATOM 0 HG3 PRO A 3 1.383 6.886 -1.834 1.00 0.00 H new ATOM 0 HD2 PRO A 3 4.344 7.395 -2.169 1.00 0.00 H new ATOM 0 HD3 PRO A 3 3.287 7.888 -0.861 1.00 0.00 H new ATOM 41 N VAL A 4 5.538 3.597 -1.485 1.00 0.00 N ATOM 42 CA VAL A 4 6.741 2.940 -1.980 1.00 0.00 C ATOM 43 C VAL A 4 6.743 1.442 -1.701 1.00 0.00 C ATOM 44 O VAL A 4 7.757 0.864 -1.314 1.00 0.00 O ATOM 45 CB VAL A 4 8.015 3.570 -1.392 1.00 0.00 C ATOM 46 CG1 VAL A 4 8.288 4.923 -2.028 1.00 0.00 C ATOM 47 CG2 VAL A 4 7.912 3.706 0.120 1.00 0.00 C ATOM 0 H VAL A 4 5.523 3.747 -0.476 1.00 0.00 H new ATOM 0 HA VAL A 4 6.736 3.086 -3.060 1.00 0.00 H new ATOM 0 HB VAL A 4 8.850 2.906 -1.617 1.00 0.00 H new ATOM 0 HG11 VAL A 4 9.193 5.351 -1.598 1.00 0.00 H new ATOM 0 HG12 VAL A 4 8.420 4.800 -3.103 1.00 0.00 H new ATOM 0 HG13 VAL A 4 7.447 5.590 -1.840 1.00 0.00 H new ATOM 0 HG21 VAL A 4 8.827 4.154 0.508 1.00 0.00 H new ATOM 0 HG22 VAL A 4 7.062 4.340 0.371 1.00 0.00 H new ATOM 0 HG23 VAL A 4 7.773 2.721 0.565 1.00 0.00 H new ATOM 57 N CYS A 5 5.608 0.819 -1.935 1.00 0.00 N ATOM 58 CA CYS A 5 5.468 -0.622 -1.754 1.00 0.00 C ATOM 59 C CYS A 5 5.268 -1.279 -3.113 1.00 0.00 C ATOM 60 O CYS A 5 5.673 -2.415 -3.338 1.00 0.00 O ATOM 61 CB CYS A 5 4.305 -0.956 -0.818 1.00 0.00 C ATOM 62 SG CYS A 5 4.408 -0.131 0.808 1.00 0.00 S ATOM 0 H CYS A 5 4.759 1.286 -2.254 1.00 0.00 H new ATOM 0 HA CYS A 5 6.377 -1.008 -1.292 1.00 0.00 H new ATOM 0 HB2 CYS A 5 3.370 -0.672 -1.300 1.00 0.00 H new ATOM 0 HB3 CYS A 5 4.271 -2.035 -0.666 1.00 0.00 H new ATOM 67 N GLY A 6 4.653 -0.526 -4.022 1.00 0.00 N ATOM 68 CA GLY A 6 4.413 -1.012 -5.367 1.00 0.00 C ATOM 69 C GLY A 6 3.248 -1.974 -5.454 1.00 0.00 C ATOM 70 O GLY A 6 3.244 -2.872 -6.292 1.00 0.00 O ATOM 0 H GLY A 6 4.315 0.420 -3.847 1.00 0.00 H new ATOM 0 HA2 GLY A 6 4.225 -0.163 -6.025 1.00 0.00 H new ATOM 0 HA3 GLY A 6 5.312 -1.507 -5.734 1.00 0.00 H new ATOM 74 N GLU A 7 2.251 -1.785 -4.599 1.00 0.00 N ATOM 75 CA GLU A 7 1.081 -2.651 -4.606 1.00 0.00 C ATOM 76 C GLU A 7 -0.202 -1.846 -4.590 1.00 0.00 C ATOM 77 O GLU A 7 -0.273 -0.777 -3.976 1.00 0.00 O ATOM 78 CB GLU A 7 1.047 -3.563 -3.382 1.00 0.00 C ATOM 79 CG GLU A 7 2.344 -4.272 -3.070 1.00 0.00 C ATOM 80 CD GLU A 7 2.225 -5.094 -1.812 1.00 0.00 C ATOM 81 OE1 GLU A 7 1.443 -6.064 -1.806 1.00 0.00 O ATOM 82 OE2 GLU A 7 2.879 -4.751 -0.811 1.00 0.00 O ATOM 0 H GLU A 7 2.229 -1.045 -3.897 1.00 0.00 H new ATOM 0 HA GLU A 7 1.154 -3.242 -5.519 1.00 0.00 H new ATOM 0 HB2 GLU A 7 0.759 -2.969 -2.515 1.00 0.00 H new ATOM 0 HB3 GLU A 7 0.269 -4.312 -3.529 1.00 0.00 H new ATOM 0 HG2 GLU A 7 2.619 -4.917 -3.905 1.00 0.00 H new ATOM 0 HG3 GLU A 7 3.144 -3.540 -2.955 1.00 0.00 H new ATOM 89 N THR A 8 -1.227 -2.398 -5.208 1.00 0.00 N ATOM 90 CA THR A 8 -2.535 -1.786 -5.205 1.00 0.00 C ATOM 91 C THR A 8 -3.336 -2.443 -4.097 1.00 0.00 C ATOM 92 O THR A 8 -3.179 -3.640 -3.857 1.00 0.00 O ATOM 93 CB THR A 8 -3.273 -1.962 -6.538 1.00 0.00 C ATOM 94 OG1 THR A 8 -3.312 -3.349 -6.897 1.00 0.00 O ATOM 95 CG2 THR A 8 -2.602 -1.159 -7.644 1.00 0.00 C ATOM 0 H THR A 8 -1.175 -3.277 -5.722 1.00 0.00 H new ATOM 0 HA THR A 8 -2.421 -0.713 -5.050 1.00 0.00 H new ATOM 0 HB THR A 8 -4.291 -1.592 -6.415 1.00 0.00 H new ATOM 0 HG1 THR A 8 -3.786 -3.453 -7.748 1.00 0.00 H new ATOM 0 HG21 THR A 8 -3.145 -1.302 -8.578 1.00 0.00 H new ATOM 0 HG22 THR A 8 -2.606 -0.102 -7.380 1.00 0.00 H new ATOM 0 HG23 THR A 8 -1.573 -1.498 -7.767 1.00 0.00 H new ATOM 103 N CYS A 9 -4.166 -1.696 -3.407 1.00 0.00 N ATOM 104 CA CYS A 9 -4.922 -2.290 -2.316 1.00 0.00 C ATOM 105 C CYS A 9 -6.423 -2.116 -2.496 1.00 0.00 C ATOM 106 O CYS A 9 -7.155 -1.942 -1.529 1.00 0.00 O ATOM 107 CB CYS A 9 -4.461 -1.719 -0.969 1.00 0.00 C ATOM 108 SG CYS A 9 -5.068 -0.041 -0.597 1.00 0.00 S ATOM 0 H CYS A 9 -4.336 -0.704 -3.570 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.723 -3.362 -2.327 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.787 -2.391 -0.175 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.371 -1.708 -0.950 1.00 0.00 H new ATOM 113 N THR A 10 -6.892 -2.206 -3.733 1.00 0.00 N ATOM 114 CA THR A 10 -8.320 -2.087 -3.998 1.00 0.00 C ATOM 115 C THR A 10 -9.074 -3.237 -3.328 1.00 0.00 C ATOM 116 O THR A 10 -10.233 -3.101 -2.949 1.00 0.00 O ATOM 117 CB THR A 10 -8.628 -2.047 -5.512 1.00 0.00 C ATOM 118 OG1 THR A 10 -10.025 -1.803 -5.724 1.00 0.00 O ATOM 119 CG2 THR A 10 -8.224 -3.345 -6.201 1.00 0.00 C ATOM 0 H THR A 10 -6.314 -2.359 -4.559 1.00 0.00 H new ATOM 0 HA THR A 10 -8.657 -1.140 -3.576 1.00 0.00 H new ATOM 0 HB THR A 10 -8.044 -1.236 -5.947 1.00 0.00 H new ATOM 0 HG1 THR A 10 -10.210 -1.778 -6.686 1.00 0.00 H new ATOM 0 HG21 THR A 10 -8.456 -3.280 -7.264 1.00 0.00 H new ATOM 0 HG22 THR A 10 -7.154 -3.508 -6.072 1.00 0.00 H new ATOM 0 HG23 THR A 10 -8.773 -4.177 -5.760 1.00 0.00 H new ATOM 127 N LEU A 11 -8.384 -4.365 -3.177 1.00 0.00 N ATOM 128 CA LEU A 11 -8.951 -5.545 -2.535 1.00 0.00 C ATOM 129 C LEU A 11 -8.876 -5.406 -1.013 1.00 0.00 C ATOM 130 O LEU A 11 -9.571 -6.102 -0.278 1.00 0.00 O ATOM 131 CB LEU A 11 -8.204 -6.803 -2.993 1.00 0.00 C ATOM 132 CG LEU A 11 -8.775 -8.128 -2.483 1.00 0.00 C ATOM 133 CD1 LEU A 11 -10.181 -8.350 -3.021 1.00 0.00 C ATOM 134 CD2 LEU A 11 -7.866 -9.284 -2.873 1.00 0.00 C ATOM 0 H LEU A 11 -7.422 -4.485 -3.494 1.00 0.00 H new ATOM 0 HA LEU A 11 -9.998 -5.635 -2.824 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -8.198 -6.825 -4.083 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -7.166 -6.726 -2.670 1.00 0.00 H new ATOM 0 HG LEU A 11 -8.829 -8.082 -1.395 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -10.569 -9.297 -2.646 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -10.829 -7.538 -2.692 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -10.154 -8.374 -4.110 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -8.287 -10.219 -2.503 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -7.781 -9.330 -3.959 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -6.878 -9.133 -2.438 1.00 0.00 H new ATOM 146 N GLY A 12 -8.020 -4.497 -0.554 1.00 0.00 N ATOM 147 CA GLY A 12 -7.854 -4.275 0.869 1.00 0.00 C ATOM 148 C GLY A 12 -6.769 -5.149 1.465 1.00 0.00 C ATOM 149 O GLY A 12 -6.963 -5.776 2.504 1.00 0.00 O ATOM 0 H GLY A 12 -7.436 -3.908 -1.148 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -7.611 -3.227 1.045 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -8.797 -4.473 1.378 1.00 0.00 H new ATOM 153 N THR A 13 -5.622 -5.197 0.800 1.00 0.00 N ATOM 154 CA THR A 13 -4.498 -6.002 1.260 1.00 0.00 C ATOM 155 C THR A 13 -3.181 -5.429 0.736 1.00 0.00 C ATOM 156 O THR A 13 -3.158 -4.774 -0.305 1.00 0.00 O ATOM 157 CB THR A 13 -4.619 -7.469 0.792 1.00 0.00 C ATOM 158 OG1 THR A 13 -5.989 -7.891 0.818 1.00 0.00 O ATOM 159 CG2 THR A 13 -3.798 -8.395 1.679 1.00 0.00 C ATOM 0 H THR A 13 -5.445 -4.685 -0.064 1.00 0.00 H new ATOM 0 HA THR A 13 -4.511 -5.977 2.350 1.00 0.00 H new ATOM 0 HB THR A 13 -4.238 -7.522 -0.228 1.00 0.00 H new ATOM 0 HG1 THR A 13 -6.050 -8.822 0.518 1.00 0.00 H new ATOM 0 HG21 THR A 13 -3.901 -9.422 1.327 1.00 0.00 H new ATOM 0 HG22 THR A 13 -2.749 -8.101 1.639 1.00 0.00 H new ATOM 0 HG23 THR A 13 -4.155 -8.326 2.706 1.00 0.00 H new ATOM 167 N CYS A 14 -2.102 -5.700 1.460 1.00 0.00 N ATOM 168 CA CYS A 14 -0.762 -5.251 1.104 1.00 0.00 C ATOM 169 C CYS A 14 0.237 -6.272 1.633 1.00 0.00 C ATOM 170 O CYS A 14 0.200 -6.622 2.814 1.00 0.00 O ATOM 171 CB CYS A 14 -0.458 -3.869 1.705 1.00 0.00 C ATOM 172 SG CYS A 14 -1.580 -2.531 1.167 1.00 0.00 S ATOM 0 H CYS A 14 -2.134 -6.245 2.322 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.689 -5.163 0.020 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.501 -3.944 2.792 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.564 -3.593 1.445 1.00 0.00 H new ATOM 177 N TYR A 15 1.099 -6.761 0.762 1.00 0.00 N ATOM 178 CA TYR A 15 2.092 -7.761 1.138 1.00 0.00 C ATOM 179 C TYR A 15 3.266 -7.120 1.867 1.00 0.00 C ATOM 180 O TYR A 15 3.843 -7.716 2.778 1.00 0.00 O ATOM 181 CB TYR A 15 2.597 -8.523 -0.093 1.00 0.00 C ATOM 182 CG TYR A 15 1.571 -9.451 -0.717 1.00 0.00 C ATOM 183 CD1 TYR A 15 0.311 -8.993 -1.084 1.00 0.00 C ATOM 184 CD2 TYR A 15 1.869 -10.790 -0.939 1.00 0.00 C ATOM 185 CE1 TYR A 15 -0.620 -9.840 -1.652 1.00 0.00 C ATOM 186 CE2 TYR A 15 0.943 -11.643 -1.507 1.00 0.00 C ATOM 187 CZ TYR A 15 -0.300 -11.163 -1.861 1.00 0.00 C ATOM 188 OH TYR A 15 -1.225 -12.009 -2.427 1.00 0.00 O ATOM 0 H TYR A 15 1.135 -6.482 -0.219 1.00 0.00 H new ATOM 0 HA TYR A 15 1.607 -8.467 1.812 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.922 -7.803 -0.844 1.00 0.00 H new ATOM 0 HB3 TYR A 15 3.473 -9.107 0.190 1.00 0.00 H new ATOM 0 HD1 TYR A 15 0.056 -7.956 -0.922 1.00 0.00 H new ATOM 0 HD2 TYR A 15 2.841 -11.170 -0.663 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -1.594 -9.467 -1.931 1.00 0.00 H new ATOM 0 HE2 TYR A 15 1.191 -12.681 -1.673 1.00 0.00 H new ATOM 0 HH TYR A 15 -0.841 -12.907 -2.506 1.00 0.00 H new ATOM 198 N THR A 16 3.627 -5.914 1.453 1.00 0.00 N ATOM 199 CA THR A 16 4.738 -5.201 2.058 1.00 0.00 C ATOM 200 C THR A 16 4.505 -4.921 3.536 1.00 0.00 C ATOM 201 O THR A 16 3.373 -4.750 3.994 1.00 0.00 O ATOM 202 CB THR A 16 5.036 -3.882 1.356 1.00 0.00 C ATOM 203 OG1 THR A 16 3.812 -3.224 1.026 1.00 0.00 O ATOM 204 CG2 THR A 16 5.868 -4.105 0.102 1.00 0.00 C ATOM 0 H THR A 16 3.164 -5.409 0.698 1.00 0.00 H new ATOM 0 HA THR A 16 5.596 -5.864 1.947 1.00 0.00 H new ATOM 0 HB THR A 16 5.613 -3.253 2.034 1.00 0.00 H new ATOM 0 HG1 THR A 16 3.449 -3.604 0.199 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.066 -3.147 -0.379 1.00 0.00 H new ATOM 0 HG22 THR A 16 6.813 -4.578 0.371 1.00 0.00 H new ATOM 0 HG23 THR A 16 5.323 -4.751 -0.586 1.00 0.00 H new ATOM 212 N GLN A 17 5.593 -4.867 4.276 1.00 0.00 N ATOM 213 CA GLN A 17 5.538 -4.612 5.705 1.00 0.00 C ATOM 214 C GLN A 17 5.481 -3.115 5.982 1.00 0.00 C ATOM 215 O GLN A 17 6.238 -2.341 5.393 1.00 0.00 O ATOM 216 CB GLN A 17 6.755 -5.222 6.407 1.00 0.00 C ATOM 217 CG GLN A 17 6.956 -6.708 6.130 1.00 0.00 C ATOM 218 CD GLN A 17 5.902 -7.603 6.770 1.00 0.00 C ATOM 219 OE1 GLN A 17 5.020 -7.029 7.575 1.00 0.00 O flip ATOM 220 NE2 GLN A 17 5.896 -8.811 6.555 1.00 0.00 N flip ATOM 0 H GLN A 17 6.536 -4.997 3.909 1.00 0.00 H new ATOM 0 HA GLN A 17 4.633 -5.077 6.096 1.00 0.00 H new ATOM 0 HB2 GLN A 17 7.649 -4.682 6.096 1.00 0.00 H new ATOM 0 HB3 GLN A 17 6.652 -5.075 7.482 1.00 0.00 H new ATOM 0 HG2 GLN A 17 6.951 -6.871 5.052 1.00 0.00 H new ATOM 0 HG3 GLN A 17 7.940 -7.005 6.493 1.00 0.00 H new ATOM 0 HE21 GLN A 17 6.590 -9.221 5.930 1.00 0.00 H new ATOM 0 HE22 GLN A 17 5.197 -9.405 7.002 1.00 0.00 H new ATOM 229 N GLY A 18 4.592 -2.717 6.883 1.00 0.00 N ATOM 230 CA GLY A 18 4.460 -1.314 7.238 1.00 0.00 C ATOM 231 C GLY A 18 3.586 -0.535 6.274 1.00 0.00 C ATOM 232 O GLY A 18 3.305 0.642 6.498 1.00 0.00 O ATOM 0 H GLY A 18 3.956 -3.343 7.377 1.00 0.00 H new ATOM 0 HA2 GLY A 18 4.041 -1.237 8.241 1.00 0.00 H new ATOM 0 HA3 GLY A 18 5.450 -0.859 7.270 1.00 0.00 H new ATOM 236 N CYS A 19 3.157 -1.182 5.202 1.00 0.00 N ATOM 237 CA CYS A 19 2.313 -0.529 4.217 1.00 0.00 C ATOM 238 C CYS A 19 0.867 -0.506 4.695 1.00 0.00 C ATOM 239 O CYS A 19 0.404 -1.440 5.350 1.00 0.00 O ATOM 240 CB CYS A 19 2.422 -1.226 2.862 1.00 0.00 C ATOM 241 SG CYS A 19 2.486 -0.067 1.457 1.00 0.00 S ATOM 0 H CYS A 19 3.379 -2.155 4.993 1.00 0.00 H new ATOM 0 HA CYS A 19 2.655 0.499 4.096 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.317 -1.848 2.852 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.569 -1.893 2.735 1.00 0.00 H new ATOM 246 N THR A 20 0.160 0.561 4.366 1.00 0.00 N ATOM 247 CA THR A 20 -1.230 0.711 4.756 1.00 0.00 C ATOM 248 C THR A 20 -2.075 0.957 3.523 1.00 0.00 C ATOM 249 O THR A 20 -1.625 1.606 2.580 1.00 0.00 O ATOM 250 CB THR A 20 -1.428 1.866 5.766 1.00 0.00 C ATOM 251 OG1 THR A 20 -0.892 3.088 5.243 1.00 0.00 O ATOM 252 CG2 THR A 20 -0.761 1.545 7.096 1.00 0.00 C ATOM 0 H THR A 20 0.530 1.342 3.825 1.00 0.00 H new ATOM 0 HA THR A 20 -1.541 -0.211 5.248 1.00 0.00 H new ATOM 0 HB THR A 20 -2.499 1.985 5.930 1.00 0.00 H new ATOM 0 HG1 THR A 20 0.039 2.947 4.971 1.00 0.00 H new ATOM 0 HG21 THR A 20 -0.914 2.372 7.789 1.00 0.00 H new ATOM 0 HG22 THR A 20 -1.198 0.637 7.512 1.00 0.00 H new ATOM 0 HG23 THR A 20 0.307 1.395 6.940 1.00 0.00 H new ATOM 260 N CYS A 21 -3.278 0.419 3.508 1.00 0.00 N ATOM 261 CA CYS A 21 -4.140 0.581 2.356 1.00 0.00 C ATOM 262 C CYS A 21 -4.627 2.018 2.210 1.00 0.00 C ATOM 263 O CYS A 21 -5.227 2.593 3.117 1.00 0.00 O ATOM 264 CB CYS A 21 -5.335 -0.367 2.425 1.00 0.00 C ATOM 265 SG CYS A 21 -6.382 -0.330 0.932 1.00 0.00 S ATOM 0 H CYS A 21 -3.677 -0.128 4.271 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.543 0.334 1.478 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -4.973 -1.384 2.580 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -5.943 -0.109 3.292 1.00 0.00 H new ATOM 270 N SER A 22 -4.379 2.563 1.039 1.00 0.00 N ATOM 271 CA SER A 22 -4.789 3.900 0.674 1.00 0.00 C ATOM 272 C SER A 22 -5.360 3.817 -0.727 1.00 0.00 C ATOM 273 O SER A 22 -4.716 4.238 -1.690 1.00 0.00 O ATOM 274 CB SER A 22 -3.608 4.871 0.722 1.00 0.00 C ATOM 275 OG SER A 22 -3.132 5.043 2.049 1.00 0.00 O ATOM 0 H SER A 22 -3.875 2.077 0.297 1.00 0.00 H new ATOM 0 HA SER A 22 -5.533 4.278 1.376 1.00 0.00 H new ATOM 0 HB2 SER A 22 -2.802 4.497 0.090 1.00 0.00 H new ATOM 0 HB3 SER A 22 -3.911 5.836 0.315 1.00 0.00 H new ATOM 0 HG SER A 22 -2.695 4.219 2.349 1.00 0.00 H new ATOM 281 N TRP A 23 -6.538 3.192 -0.810 1.00 0.00 N ATOM 282 CA TRP A 23 -7.242 2.935 -2.068 1.00 0.00 C ATOM 283 C TRP A 23 -6.933 3.966 -3.148 1.00 0.00 C ATOM 284 O TRP A 23 -7.080 5.173 -2.949 1.00 0.00 O ATOM 285 CB TRP A 23 -8.754 2.880 -1.835 1.00 0.00 C ATOM 286 CG TRP A 23 -9.511 2.345 -3.016 1.00 0.00 C ATOM 287 CD1 TRP A 23 -9.507 1.061 -3.479 1.00 0.00 C ATOM 288 CD2 TRP A 23 -10.360 3.087 -3.900 1.00 0.00 C ATOM 289 NE1 TRP A 23 -10.311 0.954 -4.587 1.00 0.00 N ATOM 290 CE2 TRP A 23 -10.847 2.184 -4.865 1.00 0.00 C ATOM 291 CE3 TRP A 23 -10.762 4.424 -3.965 1.00 0.00 C ATOM 292 CZ2 TRP A 23 -11.713 2.577 -5.882 1.00 0.00 C ATOM 293 CZ3 TRP A 23 -11.621 4.813 -4.976 1.00 0.00 C ATOM 294 CH2 TRP A 23 -12.089 3.892 -5.922 1.00 0.00 C ATOM 0 H TRP A 23 -7.037 2.845 0.009 1.00 0.00 H new ATOM 0 HA TRP A 23 -6.882 1.970 -2.426 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -8.959 2.255 -0.966 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -9.117 3.881 -1.601 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -8.952 0.247 -3.038 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -10.481 0.099 -5.116 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -10.408 5.140 -3.238 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -12.075 1.869 -6.613 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -11.936 5.844 -5.037 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -12.760 4.227 -6.699 1.00 0.00 H new ATOM 305 N PRO A 24 -6.482 3.477 -4.309 1.00 0.00 N ATOM 306 CA PRO A 24 -6.305 2.058 -4.561 1.00 0.00 C ATOM 307 C PRO A 24 -4.849 1.581 -4.461 1.00 0.00 C ATOM 308 O PRO A 24 -4.472 0.618 -5.129 1.00 0.00 O ATOM 309 CB PRO A 24 -6.787 1.961 -6.009 1.00 0.00 C ATOM 310 CG PRO A 24 -6.496 3.309 -6.620 1.00 0.00 C ATOM 311 CD PRO A 24 -6.129 4.252 -5.493 1.00 0.00 C ATOM 0 HA PRO A 24 -6.830 1.439 -3.834 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -6.266 1.167 -6.544 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -7.851 1.731 -6.054 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -5.680 3.236 -7.339 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -7.366 3.680 -7.162 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -5.070 4.511 -5.508 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -6.687 5.187 -5.548 1.00 0.00 H new ATOM 319 N ILE A 25 -4.023 2.237 -3.649 1.00 0.00 N ATOM 320 CA ILE A 25 -2.614 1.841 -3.536 1.00 0.00 C ATOM 321 C ILE A 25 -2.162 1.660 -2.090 1.00 0.00 C ATOM 322 O ILE A 25 -2.723 2.243 -1.166 1.00 0.00 O ATOM 323 CB ILE A 25 -1.673 2.880 -4.193 1.00 0.00 C ATOM 324 CG1 ILE A 25 -1.535 4.120 -3.293 1.00 0.00 C ATOM 325 CG2 ILE A 25 -2.174 3.262 -5.581 1.00 0.00 C ATOM 326 CD1 ILE A 25 -0.809 5.276 -3.947 1.00 0.00 C ATOM 0 H ILE A 25 -4.294 3.031 -3.068 1.00 0.00 H new ATOM 0 HA ILE A 25 -2.549 0.885 -4.055 1.00 0.00 H new ATOM 0 HB ILE A 25 -0.687 2.431 -4.308 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -2.529 4.451 -2.993 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -1.005 3.839 -2.383 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -1.497 3.993 -6.024 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -2.211 2.374 -6.212 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -3.172 3.693 -5.502 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -0.752 6.112 -3.249 1.00 0.00 H new ATOM 0 HD12 ILE A 25 0.199 4.964 -4.222 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -1.350 5.586 -4.841 1.00 0.00 H new ATOM 338 N CYS A 26 -1.113 0.874 -1.916 1.00 0.00 N ATOM 339 CA CYS A 26 -0.535 0.644 -0.605 1.00 0.00 C ATOM 340 C CYS A 26 0.454 1.773 -0.295 1.00 0.00 C ATOM 341 O CYS A 26 1.199 2.214 -1.175 1.00 0.00 O ATOM 342 CB CYS A 26 0.149 -0.724 -0.558 1.00 0.00 C ATOM 343 SG CYS A 26 -0.996 -2.128 -0.738 1.00 0.00 S ATOM 0 H CYS A 26 -0.642 0.381 -2.674 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.319 0.643 0.152 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.896 -0.773 -1.350 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.681 -0.821 0.388 1.00 0.00 H new ATOM 348 N LYS A 27 0.428 2.263 0.935 1.00 0.00 N ATOM 349 CA LYS A 27 1.284 3.370 1.344 1.00 0.00 C ATOM 350 C LYS A 27 1.932 3.103 2.704 1.00 0.00 C ATOM 351 O LYS A 27 1.240 2.925 3.699 1.00 0.00 O ATOM 352 CB LYS A 27 0.414 4.624 1.418 1.00 0.00 C ATOM 353 CG LYS A 27 1.132 5.878 1.873 1.00 0.00 C ATOM 354 CD LYS A 27 0.134 6.945 2.295 1.00 0.00 C ATOM 355 CE LYS A 27 -0.836 7.277 1.173 1.00 0.00 C ATOM 356 NZ LYS A 27 -2.170 7.673 1.697 1.00 0.00 N ATOM 0 H LYS A 27 -0.181 1.910 1.673 1.00 0.00 H new ATOM 0 HA LYS A 27 2.090 3.495 0.621 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -0.016 4.807 0.434 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -0.416 4.432 2.098 1.00 0.00 H new ATOM 0 HG2 LYS A 27 1.794 5.642 2.706 1.00 0.00 H new ATOM 0 HG3 LYS A 27 1.758 6.258 1.066 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -0.421 6.600 3.167 1.00 0.00 H new ATOM 0 HD3 LYS A 27 0.669 7.847 2.594 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -0.428 8.086 0.567 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -0.944 6.412 0.518 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -2.706 8.160 0.950 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -2.690 6.825 1.999 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -2.049 8.312 2.509 1.00 0.00 H new ATOM 370 N ARG A 28 3.257 3.102 2.745 1.00 0.00 N ATOM 371 CA ARG A 28 3.982 2.884 3.993 1.00 0.00 C ATOM 372 C ARG A 28 4.636 4.175 4.455 1.00 0.00 C ATOM 373 O ARG A 28 5.271 4.868 3.664 1.00 0.00 O ATOM 374 CB ARG A 28 5.052 1.799 3.843 1.00 0.00 C ATOM 375 CG ARG A 28 6.024 2.044 2.699 1.00 0.00 C ATOM 376 CD ARG A 28 7.444 1.641 3.066 1.00 0.00 C ATOM 377 NE ARG A 28 7.522 0.285 3.611 1.00 0.00 N ATOM 378 CZ ARG A 28 8.667 -0.334 3.899 1.00 0.00 C ATOM 379 NH1 ARG A 28 9.831 0.250 3.628 1.00 0.00 N ATOM 380 NH2 ARG A 28 8.646 -1.540 4.454 1.00 0.00 N ATOM 0 H ARG A 28 3.853 3.249 1.930 1.00 0.00 H new ATOM 0 HA ARG A 28 3.257 2.551 4.736 1.00 0.00 H new ATOM 0 HB2 ARG A 28 5.614 1.726 4.774 1.00 0.00 H new ATOM 0 HB3 ARG A 28 4.561 0.838 3.690 1.00 0.00 H new ATOM 0 HG2 ARG A 28 5.702 1.482 1.822 1.00 0.00 H new ATOM 0 HG3 ARG A 28 6.005 3.099 2.426 1.00 0.00 H new ATOM 0 HD2 ARG A 28 8.077 1.710 2.181 1.00 0.00 H new ATOM 0 HD3 ARG A 28 7.840 2.346 3.797 1.00 0.00 H new ATOM 0 HE ARG A 28 6.650 -0.216 3.780 1.00 0.00 H new ATOM 0 HH11 ARG A 28 9.850 1.175 3.198 1.00 0.00 H new ATOM 0 HH12 ARG A 28 10.705 -0.227 3.850 1.00 0.00 H new ATOM 0 HH21 ARG A 28 7.755 -1.991 4.659 1.00 0.00 H new ATOM 0 HH22 ARG A 28 9.521 -2.015 4.675 1.00 0.00 H new ATOM 394 N ASN A 29 4.480 4.481 5.736 1.00 0.00 N ATOM 395 CA ASN A 29 5.061 5.689 6.335 1.00 0.00 C ATOM 396 C ASN A 29 4.656 6.942 5.560 1.00 0.00 C ATOM 397 O ASN A 29 5.424 7.896 5.456 1.00 0.00 O ATOM 398 CB ASN A 29 6.593 5.588 6.395 1.00 0.00 C ATOM 399 CG ASN A 29 7.080 4.447 7.270 1.00 0.00 C ATOM 400 OD1 ASN A 29 6.827 3.276 6.987 1.00 0.00 O ATOM 401 ND2 ASN A 29 7.785 4.780 8.341 1.00 0.00 N ATOM 0 H ASN A 29 3.951 3.906 6.392 1.00 0.00 H new ATOM 0 HA ASN A 29 4.671 5.768 7.350 1.00 0.00 H new ATOM 0 HB2 ASN A 29 6.982 5.456 5.386 1.00 0.00 H new ATOM 0 HB3 ASN A 29 6.999 6.527 6.773 1.00 0.00 H new ATOM 0 HD21 ASN A 29 8.139 4.054 8.965 1.00 0.00 H new ATOM 0 HD22 ASN A 29 7.974 5.762 8.542 1.00 0.00 H new TER 408 ASN A 29