USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 191 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 Single : A 1 GLY N :NH3+ 180:sc= -0.0826 (180deg=-0.0826) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 20:sc= 1.06 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0.0224 USER MOD Single : A 13 THR OG1 : rot 5:sc= 0.633 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot -137:sc= -0.456 USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 161:sc= 0.606 (180deg=-1.33) USER MOD Single : A 29 ASN : amide:sc= -1.97! C(o=-2!,f=-2!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.551 7.776 0.889 1.00 0.00 N ATOM 2 CA GLY A 1 2.679 8.615 0.090 1.00 0.00 C ATOM 3 C GLY A 1 2.754 8.310 -1.396 1.00 0.00 C ATOM 4 O GLY A 1 1.850 8.662 -2.149 1.00 0.00 O ATOM 0 H2 GLY A 1 3.455 8.032 1.892 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.651 8.487 0.429 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.941 9.660 0.254 1.00 0.00 H new ATOM 8 N LEU A 2 3.829 7.661 -1.826 1.00 0.00 N ATOM 9 CA LEU A 2 3.995 7.328 -3.235 1.00 0.00 C ATOM 10 C LEU A 2 3.387 5.966 -3.544 1.00 0.00 C ATOM 11 O LEU A 2 3.845 4.945 -3.036 1.00 0.00 O ATOM 12 CB LEU A 2 5.473 7.343 -3.632 1.00 0.00 C ATOM 13 CG LEU A 2 6.108 8.731 -3.759 1.00 0.00 C ATOM 14 CD1 LEU A 2 5.208 9.667 -4.553 1.00 0.00 C ATOM 15 CD2 LEU A 2 6.428 9.318 -2.391 1.00 0.00 C ATOM 0 H LEU A 2 4.594 7.357 -1.224 1.00 0.00 H new ATOM 0 HA LEU A 2 3.472 8.086 -3.818 1.00 0.00 H new ATOM 0 HB2 LEU A 2 6.035 6.772 -2.893 1.00 0.00 H new ATOM 0 HB3 LEU A 2 5.580 6.825 -4.585 1.00 0.00 H new ATOM 0 HG LEU A 2 7.047 8.620 -4.301 1.00 0.00 H new ATOM 0 HD11 LEU A 2 5.680 10.647 -4.630 1.00 0.00 H new ATOM 0 HD12 LEU A 2 5.051 9.260 -5.552 1.00 0.00 H new ATOM 0 HD13 LEU A 2 4.248 9.765 -4.046 1.00 0.00 H new ATOM 0 HD21 LEU A 2 6.878 10.303 -2.514 1.00 0.00 H new ATOM 0 HD22 LEU A 2 5.510 9.408 -1.810 1.00 0.00 H new ATOM 0 HD23 LEU A 2 7.126 8.664 -1.868 1.00 0.00 H new ATOM 27 N PRO A 3 2.346 5.925 -4.388 1.00 0.00 N ATOM 28 CA PRO A 3 1.679 4.677 -4.760 1.00 0.00 C ATOM 29 C PRO A 3 2.455 3.889 -5.812 1.00 0.00 C ATOM 30 O PRO A 3 1.874 3.312 -6.731 1.00 0.00 O ATOM 31 CB PRO A 3 0.341 5.157 -5.318 1.00 0.00 C ATOM 32 CG PRO A 3 0.634 6.502 -5.890 1.00 0.00 C ATOM 33 CD PRO A 3 1.730 7.097 -5.042 1.00 0.00 C ATOM 0 HA PRO A 3 1.586 3.992 -3.917 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -0.038 4.476 -6.080 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -0.417 5.215 -4.537 1.00 0.00 H new ATOM 0 HG2 PRO A 3 0.949 6.421 -6.930 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -0.255 7.133 -5.874 1.00 0.00 H new ATOM 0 HD2 PRO A 3 2.453 7.643 -5.648 1.00 0.00 H new ATOM 0 HD3 PRO A 3 1.332 7.800 -4.310 1.00 0.00 H new ATOM 41 N THR A 4 3.768 3.863 -5.664 1.00 0.00 N ATOM 42 CA THR A 4 4.641 3.155 -6.586 1.00 0.00 C ATOM 43 C THR A 4 4.756 1.679 -6.217 1.00 0.00 C ATOM 44 O THR A 4 5.792 1.051 -6.425 1.00 0.00 O ATOM 45 CB THR A 4 6.034 3.806 -6.587 1.00 0.00 C ATOM 46 OG1 THR A 4 6.566 3.815 -5.254 1.00 0.00 O ATOM 47 CG2 THR A 4 5.946 5.232 -7.103 1.00 0.00 C ATOM 0 H THR A 4 4.259 4.331 -4.903 1.00 0.00 H new ATOM 0 HA THR A 4 4.207 3.220 -7.584 1.00 0.00 H new ATOM 0 HB THR A 4 6.690 3.229 -7.239 1.00 0.00 H new ATOM 0 HG1 THR A 4 7.454 4.229 -5.259 1.00 0.00 H new ATOM 0 HG21 THR A 4 6.939 5.682 -7.099 1.00 0.00 H new ATOM 0 HG22 THR A 4 5.554 5.227 -8.120 1.00 0.00 H new ATOM 0 HG23 THR A 4 5.282 5.811 -6.461 1.00 0.00 H new ATOM 55 N CYS A 5 3.684 1.139 -5.661 1.00 0.00 N ATOM 56 CA CYS A 5 3.653 -0.255 -5.252 1.00 0.00 C ATOM 57 C CYS A 5 2.899 -1.102 -6.266 1.00 0.00 C ATOM 58 O CYS A 5 3.242 -2.257 -6.500 1.00 0.00 O ATOM 59 CB CYS A 5 2.992 -0.382 -3.881 1.00 0.00 C ATOM 60 SG CYS A 5 3.792 0.610 -2.582 1.00 0.00 S ATOM 0 H CYS A 5 2.819 1.649 -5.482 1.00 0.00 H new ATOM 0 HA CYS A 5 4.680 -0.617 -5.195 1.00 0.00 H new ATOM 0 HB2 CYS A 5 1.948 -0.081 -3.963 1.00 0.00 H new ATOM 0 HB3 CYS A 5 2.999 -1.430 -3.581 1.00 0.00 H new ATOM 65 N GLY A 6 1.858 -0.518 -6.852 1.00 0.00 N ATOM 66 CA GLY A 6 1.054 -1.238 -7.819 1.00 0.00 C ATOM 67 C GLY A 6 0.260 -2.344 -7.157 1.00 0.00 C ATOM 68 O GLY A 6 0.104 -3.431 -7.709 1.00 0.00 O ATOM 0 H GLY A 6 1.558 0.440 -6.674 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.374 -0.547 -8.317 1.00 0.00 H new ATOM 0 HA3 GLY A 6 1.699 -1.661 -8.589 1.00 0.00 H new ATOM 72 N GLU A 7 -0.238 -2.056 -5.962 1.00 0.00 N ATOM 73 CA GLU A 7 -1.013 -3.016 -5.199 1.00 0.00 C ATOM 74 C GLU A 7 -2.186 -2.317 -4.530 1.00 0.00 C ATOM 75 O GLU A 7 -2.092 -1.140 -4.168 1.00 0.00 O ATOM 76 CB GLU A 7 -0.143 -3.674 -4.127 1.00 0.00 C ATOM 77 CG GLU A 7 -0.679 -5.014 -3.648 1.00 0.00 C ATOM 78 CD GLU A 7 -0.045 -5.472 -2.351 1.00 0.00 C ATOM 79 OE1 GLU A 7 1.192 -5.408 -2.230 1.00 0.00 O ATOM 80 OE2 GLU A 7 -0.781 -5.920 -1.455 1.00 0.00 O ATOM 0 H GLU A 7 -0.115 -1.155 -5.499 1.00 0.00 H new ATOM 0 HA GLU A 7 -1.381 -3.783 -5.881 1.00 0.00 H new ATOM 0 HB2 GLU A 7 0.863 -3.815 -4.523 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -0.059 -3.000 -3.275 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -1.758 -4.941 -3.513 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -0.504 -5.766 -4.418 1.00 0.00 H new ATOM 87 N THR A 8 -3.276 -3.041 -4.357 1.00 0.00 N ATOM 88 CA THR A 8 -4.454 -2.495 -3.716 1.00 0.00 C ATOM 89 C THR A 8 -4.800 -3.319 -2.477 1.00 0.00 C ATOM 90 O THR A 8 -5.148 -4.497 -2.566 1.00 0.00 O ATOM 91 CB THR A 8 -5.657 -2.431 -4.692 1.00 0.00 C ATOM 92 OG1 THR A 8 -6.838 -1.998 -4.006 1.00 0.00 O ATOM 93 CG2 THR A 8 -5.915 -3.776 -5.360 1.00 0.00 C ATOM 0 H THR A 8 -3.368 -4.013 -4.653 1.00 0.00 H new ATOM 0 HA THR A 8 -4.233 -1.472 -3.411 1.00 0.00 H new ATOM 0 HB THR A 8 -5.404 -1.710 -5.469 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.586 -1.540 -3.177 1.00 0.00 H new ATOM 0 HG21 THR A 8 -6.766 -3.689 -6.036 1.00 0.00 H new ATOM 0 HG22 THR A 8 -5.032 -4.077 -5.924 1.00 0.00 H new ATOM 0 HG23 THR A 8 -6.132 -4.525 -4.598 1.00 0.00 H new ATOM 101 N CYS A 9 -4.690 -2.695 -1.316 1.00 0.00 N ATOM 102 CA CYS A 9 -4.978 -3.370 -0.064 1.00 0.00 C ATOM 103 C CYS A 9 -6.442 -3.227 0.315 1.00 0.00 C ATOM 104 O CYS A 9 -6.763 -2.692 1.371 1.00 0.00 O ATOM 105 CB CYS A 9 -4.090 -2.837 1.060 1.00 0.00 C ATOM 106 SG CYS A 9 -4.119 -1.027 1.272 1.00 0.00 S ATOM 0 H CYS A 9 -4.403 -1.721 -1.216 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.763 -4.429 -0.207 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.397 -3.302 1.997 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.063 -3.149 0.870 1.00 0.00 H new ATOM 111 N THR A 10 -7.325 -3.724 -0.539 1.00 0.00 N ATOM 112 CA THR A 10 -8.753 -3.668 -0.278 1.00 0.00 C ATOM 113 C THR A 10 -9.081 -4.357 1.044 1.00 0.00 C ATOM 114 O THR A 10 -9.957 -3.919 1.789 1.00 0.00 O ATOM 115 CB THR A 10 -9.539 -4.328 -1.422 1.00 0.00 C ATOM 116 OG1 THR A 10 -8.836 -5.490 -1.882 1.00 0.00 O ATOM 117 CG2 THR A 10 -9.742 -3.355 -2.573 1.00 0.00 C ATOM 0 H THR A 10 -7.075 -4.172 -1.421 1.00 0.00 H new ATOM 0 HA THR A 10 -9.046 -2.620 -0.212 1.00 0.00 H new ATOM 0 HB THR A 10 -10.519 -4.620 -1.046 1.00 0.00 H new ATOM 0 HG1 THR A 10 -9.340 -5.910 -2.610 1.00 0.00 H new ATOM 0 HG21 THR A 10 -10.301 -3.846 -3.370 1.00 0.00 H new ATOM 0 HG22 THR A 10 -10.299 -2.486 -2.221 1.00 0.00 H new ATOM 0 HG23 THR A 10 -8.772 -3.035 -2.954 1.00 0.00 H new ATOM 125 N LEU A 11 -8.350 -5.432 1.324 1.00 0.00 N ATOM 126 CA LEU A 11 -8.525 -6.195 2.553 1.00 0.00 C ATOM 127 C LEU A 11 -7.773 -5.541 3.714 1.00 0.00 C ATOM 128 O LEU A 11 -8.080 -5.787 4.877 1.00 0.00 O ATOM 129 CB LEU A 11 -8.034 -7.633 2.358 1.00 0.00 C ATOM 130 CG LEU A 11 -8.760 -8.427 1.270 1.00 0.00 C ATOM 131 CD1 LEU A 11 -8.149 -9.812 1.126 1.00 0.00 C ATOM 132 CD2 LEU A 11 -10.245 -8.531 1.583 1.00 0.00 C ATOM 0 H LEU A 11 -7.623 -5.796 0.708 1.00 0.00 H new ATOM 0 HA LEU A 11 -9.588 -6.209 2.795 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -6.971 -7.608 2.119 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -8.135 -8.166 3.303 1.00 0.00 H new ATOM 0 HG LEU A 11 -8.645 -7.897 0.324 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -8.677 -10.364 0.348 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -7.097 -9.719 0.855 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -8.234 -10.347 2.072 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -10.743 -9.099 0.798 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -10.381 -9.037 2.539 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -10.676 -7.531 1.637 1.00 0.00 H new ATOM 144 N GLY A 12 -6.785 -4.711 3.387 1.00 0.00 N ATOM 145 CA GLY A 12 -6.008 -4.042 4.414 1.00 0.00 C ATOM 146 C GLY A 12 -4.662 -4.702 4.638 1.00 0.00 C ATOM 147 O GLY A 12 -4.220 -4.868 5.772 1.00 0.00 O ATOM 0 H GLY A 12 -6.510 -4.491 2.430 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -5.857 -3.000 4.131 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -6.569 -4.041 5.348 1.00 0.00 H new ATOM 151 N THR A 13 -4.010 -5.079 3.548 1.00 0.00 N ATOM 152 CA THR A 13 -2.709 -5.728 3.609 1.00 0.00 C ATOM 153 C THR A 13 -1.965 -5.551 2.293 1.00 0.00 C ATOM 154 O THR A 13 -2.542 -5.747 1.227 1.00 0.00 O ATOM 155 CB THR A 13 -2.855 -7.239 3.902 1.00 0.00 C ATOM 156 OG1 THR A 13 -3.362 -7.439 5.229 1.00 0.00 O ATOM 157 CG2 THR A 13 -1.525 -7.970 3.743 1.00 0.00 C ATOM 0 H THR A 13 -4.365 -4.945 2.601 1.00 0.00 H new ATOM 0 HA THR A 13 -2.146 -5.260 4.417 1.00 0.00 H new ATOM 0 HB THR A 13 -3.558 -7.651 3.178 1.00 0.00 H new ATOM 0 HG1 THR A 13 -3.580 -6.572 5.630 1.00 0.00 H new ATOM 0 HG21 THR A 13 -1.664 -9.030 3.956 1.00 0.00 H new ATOM 0 HG22 THR A 13 -1.164 -7.850 2.722 1.00 0.00 H new ATOM 0 HG23 THR A 13 -0.795 -7.553 4.437 1.00 0.00 H new ATOM 165 N CYS A 14 -0.688 -5.193 2.377 1.00 0.00 N ATOM 166 CA CYS A 14 0.134 -5.017 1.192 1.00 0.00 C ATOM 167 C CYS A 14 1.307 -5.981 1.249 1.00 0.00 C ATOM 168 O CYS A 14 2.097 -5.949 2.196 1.00 0.00 O ATOM 169 CB CYS A 14 0.639 -3.580 1.093 1.00 0.00 C ATOM 170 SG CYS A 14 -0.683 -2.328 1.158 1.00 0.00 S ATOM 0 H CYS A 14 -0.202 -5.019 3.257 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.468 -5.225 0.308 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.342 -3.395 1.906 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.192 -3.463 0.161 1.00 0.00 H new ATOM 175 N TYR A 15 1.411 -6.844 0.252 1.00 0.00 N ATOM 176 CA TYR A 15 2.489 -7.820 0.209 1.00 0.00 C ATOM 177 C TYR A 15 3.777 -7.201 -0.332 1.00 0.00 C ATOM 178 O TYR A 15 4.871 -7.685 -0.034 1.00 0.00 O ATOM 179 CB TYR A 15 2.085 -9.067 -0.595 1.00 0.00 C ATOM 180 CG TYR A 15 1.726 -8.815 -2.044 1.00 0.00 C ATOM 181 CD1 TYR A 15 2.700 -8.492 -2.980 1.00 0.00 C ATOM 182 CD2 TYR A 15 0.409 -8.908 -2.473 1.00 0.00 C ATOM 183 CE1 TYR A 15 2.376 -8.268 -4.301 1.00 0.00 C ATOM 184 CE2 TYR A 15 0.074 -8.685 -3.796 1.00 0.00 C ATOM 185 CZ TYR A 15 1.061 -8.365 -4.706 1.00 0.00 C ATOM 186 OH TYR A 15 0.732 -8.144 -6.023 1.00 0.00 O ATOM 0 H TYR A 15 0.765 -6.889 -0.536 1.00 0.00 H new ATOM 0 HA TYR A 15 2.683 -8.140 1.233 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.906 -9.783 -0.561 1.00 0.00 H new ATOM 0 HB3 TYR A 15 1.233 -9.536 -0.103 1.00 0.00 H new ATOM 0 HD1 TYR A 15 3.731 -8.415 -2.667 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -0.365 -9.158 -1.763 1.00 0.00 H new ATOM 0 HE1 TYR A 15 3.147 -8.018 -5.015 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -0.955 -8.761 -4.116 1.00 0.00 H new ATOM 0 HH TYR A 15 -0.235 -8.253 -6.141 1.00 0.00 H new ATOM 196 N VAL A 16 3.646 -6.143 -1.134 1.00 0.00 N ATOM 197 CA VAL A 16 4.814 -5.481 -1.706 1.00 0.00 C ATOM 198 C VAL A 16 5.723 -4.950 -0.597 1.00 0.00 C ATOM 199 O VAL A 16 5.280 -4.223 0.296 1.00 0.00 O ATOM 200 CB VAL A 16 4.437 -4.329 -2.672 1.00 0.00 C ATOM 201 CG1 VAL A 16 5.684 -3.616 -3.177 1.00 0.00 C ATOM 202 CG2 VAL A 16 3.634 -4.856 -3.850 1.00 0.00 C ATOM 0 H VAL A 16 2.751 -5.731 -1.399 1.00 0.00 H new ATOM 0 HA VAL A 16 5.345 -6.233 -2.290 1.00 0.00 H new ATOM 0 HB VAL A 16 3.825 -3.617 -2.118 1.00 0.00 H new ATOM 0 HG11 VAL A 16 5.394 -2.812 -3.853 1.00 0.00 H new ATOM 0 HG12 VAL A 16 6.233 -3.200 -2.332 1.00 0.00 H new ATOM 0 HG13 VAL A 16 6.319 -4.325 -3.708 1.00 0.00 H new ATOM 0 HG21 VAL A 16 3.380 -4.031 -4.515 1.00 0.00 H new ATOM 0 HG22 VAL A 16 4.226 -5.592 -4.394 1.00 0.00 H new ATOM 0 HG23 VAL A 16 2.719 -5.324 -3.486 1.00 0.00 H new ATOM 212 N PRO A 17 7.003 -5.354 -0.635 1.00 0.00 N ATOM 213 CA PRO A 17 8.010 -4.978 0.364 1.00 0.00 C ATOM 214 C PRO A 17 8.008 -3.497 0.751 1.00 0.00 C ATOM 215 O PRO A 17 8.142 -2.616 -0.098 1.00 0.00 O ATOM 216 CB PRO A 17 9.324 -5.329 -0.330 1.00 0.00 C ATOM 217 CG PRO A 17 8.989 -6.462 -1.237 1.00 0.00 C ATOM 218 CD PRO A 17 7.554 -6.268 -1.655 1.00 0.00 C ATOM 0 HA PRO A 17 7.825 -5.492 1.307 1.00 0.00 H new ATOM 0 HB2 PRO A 17 9.715 -4.479 -0.888 1.00 0.00 H new ATOM 0 HB3 PRO A 17 10.088 -5.614 0.393 1.00 0.00 H new ATOM 0 HG2 PRO A 17 9.648 -6.471 -2.105 1.00 0.00 H new ATOM 0 HG3 PRO A 17 9.119 -7.417 -0.728 1.00 0.00 H new ATOM 0 HD2 PRO A 17 7.484 -5.839 -2.654 1.00 0.00 H new ATOM 0 HD3 PRO A 17 7.013 -7.214 -1.676 1.00 0.00 H new ATOM 226 N ASP A 18 7.890 -3.263 2.061 1.00 0.00 N ATOM 227 CA ASP A 18 7.908 -1.923 2.665 1.00 0.00 C ATOM 228 C ASP A 18 6.751 -1.028 2.205 1.00 0.00 C ATOM 229 O ASP A 18 6.729 0.170 2.490 1.00 0.00 O ATOM 230 CB ASP A 18 9.254 -1.235 2.395 1.00 0.00 C ATOM 231 CG ASP A 18 9.499 -0.053 3.312 1.00 0.00 C ATOM 232 OD1 ASP A 18 9.181 -0.149 4.514 1.00 0.00 O ATOM 233 OD2 ASP A 18 10.002 0.988 2.834 1.00 0.00 O ATOM 0 H ASP A 18 7.777 -4.011 2.745 1.00 0.00 H new ATOM 0 HA ASP A 18 7.775 -2.068 3.737 1.00 0.00 H new ATOM 0 HB2 ASP A 18 10.059 -1.959 2.519 1.00 0.00 H new ATOM 0 HB3 ASP A 18 9.284 -0.899 1.359 1.00 0.00 H new ATOM 238 N CYS A 19 5.770 -1.588 1.521 1.00 0.00 N ATOM 239 CA CYS A 19 4.641 -0.789 1.075 1.00 0.00 C ATOM 240 C CYS A 19 3.552 -0.745 2.133 1.00 0.00 C ATOM 241 O CYS A 19 3.089 -1.774 2.624 1.00 0.00 O ATOM 242 CB CYS A 19 4.095 -1.301 -0.253 1.00 0.00 C ATOM 243 SG CYS A 19 5.044 -0.711 -1.690 1.00 0.00 S ATOM 0 H CYS A 19 5.730 -2.575 1.265 1.00 0.00 H new ATOM 0 HA CYS A 19 4.996 0.230 0.918 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.099 -2.391 -0.245 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.056 -0.987 -0.357 1.00 0.00 H new ATOM 248 N SER A 20 3.163 0.466 2.492 1.00 0.00 N ATOM 249 CA SER A 20 2.144 0.685 3.499 1.00 0.00 C ATOM 250 C SER A 20 0.761 0.743 2.865 1.00 0.00 C ATOM 251 O SER A 20 0.598 1.241 1.751 1.00 0.00 O ATOM 252 CB SER A 20 2.448 1.986 4.240 1.00 0.00 C ATOM 253 OG SER A 20 3.801 2.012 4.666 1.00 0.00 O ATOM 0 H SER A 20 3.545 1.323 2.093 1.00 0.00 H new ATOM 0 HA SER A 20 2.151 -0.146 4.204 1.00 0.00 H new ATOM 0 HB2 SER A 20 2.250 2.837 3.589 1.00 0.00 H new ATOM 0 HB3 SER A 20 1.788 2.083 5.102 1.00 0.00 H new ATOM 0 HG SER A 20 3.979 2.853 5.137 1.00 0.00 H new ATOM 259 N CYS A 21 -0.232 0.231 3.572 1.00 0.00 N ATOM 260 CA CYS A 21 -1.591 0.233 3.063 1.00 0.00 C ATOM 261 C CYS A 21 -2.210 1.618 3.174 1.00 0.00 C ATOM 262 O CYS A 21 -2.502 2.096 4.270 1.00 0.00 O ATOM 263 CB CYS A 21 -2.456 -0.783 3.811 1.00 0.00 C ATOM 264 SG CYS A 21 -4.205 -0.796 3.289 1.00 0.00 S ATOM 0 H CYS A 21 -0.123 -0.189 4.495 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.550 -0.049 2.011 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.037 -1.779 3.666 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.408 -0.570 4.879 1.00 0.00 H new ATOM 269 N SER A 22 -2.428 2.242 2.034 1.00 0.00 N ATOM 270 CA SER A 22 -3.044 3.550 1.976 1.00 0.00 C ATOM 271 C SER A 22 -4.410 3.377 1.334 1.00 0.00 C ATOM 272 O SER A 22 -4.743 4.042 0.351 1.00 0.00 O ATOM 273 CB SER A 22 -2.152 4.491 1.171 1.00 0.00 C ATOM 274 OG SER A 22 -0.883 4.624 1.792 1.00 0.00 O ATOM 0 H SER A 22 -2.183 1.856 1.122 1.00 0.00 H new ATOM 0 HA SER A 22 -3.165 3.987 2.967 1.00 0.00 H new ATOM 0 HB2 SER A 22 -2.029 4.108 0.158 1.00 0.00 H new ATOM 0 HB3 SER A 22 -2.627 5.469 1.087 1.00 0.00 H new ATOM 0 HG SER A 22 -0.608 5.565 1.777 1.00 0.00 H new ATOM 280 N TRP A 23 -5.138 2.402 1.894 1.00 0.00 N ATOM 281 CA TRP A 23 -6.463 1.964 1.446 1.00 0.00 C ATOM 282 C TRP A 23 -7.210 2.991 0.596 1.00 0.00 C ATOM 283 O TRP A 23 -7.328 4.162 0.958 1.00 0.00 O ATOM 284 CB TRP A 23 -7.328 1.585 2.654 1.00 0.00 C ATOM 285 CG TRP A 23 -8.565 0.829 2.269 1.00 0.00 C ATOM 286 CD1 TRP A 23 -8.721 -0.525 2.231 1.00 0.00 C ATOM 287 CD2 TRP A 23 -9.803 1.390 1.820 1.00 0.00 C ATOM 288 NE1 TRP A 23 -9.987 -0.842 1.800 1.00 0.00 N ATOM 289 CE2 TRP A 23 -10.669 0.319 1.538 1.00 0.00 C ATOM 290 CE3 TRP A 23 -10.261 2.697 1.636 1.00 0.00 C ATOM 291 CZ2 TRP A 23 -11.968 0.520 1.076 1.00 0.00 C ATOM 292 CZ3 TRP A 23 -11.544 2.893 1.176 1.00 0.00 C ATOM 293 CH2 TRP A 23 -12.384 1.813 0.900 1.00 0.00 C ATOM 0 H TRP A 23 -4.806 1.877 2.703 1.00 0.00 H new ATOM 0 HA TRP A 23 -6.285 1.101 0.805 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -6.738 0.980 3.342 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -7.613 2.491 3.189 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -7.961 -1.243 2.500 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -10.359 -1.786 1.693 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -9.620 3.539 1.851 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -12.622 -0.313 0.865 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -11.906 3.899 1.026 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -13.385 2.001 0.540 1.00 0.00 H new ATOM 304 N PRO A 24 -7.729 2.546 -0.560 1.00 0.00 N ATOM 305 CA PRO A 24 -7.607 1.151 -1.013 1.00 0.00 C ATOM 306 C PRO A 24 -6.285 0.806 -1.712 1.00 0.00 C ATOM 307 O PRO A 24 -6.052 -0.353 -2.043 1.00 0.00 O ATOM 308 CB PRO A 24 -8.749 1.033 -2.014 1.00 0.00 C ATOM 309 CG PRO A 24 -8.860 2.394 -2.610 1.00 0.00 C ATOM 310 CD PRO A 24 -8.498 3.366 -1.515 1.00 0.00 C ATOM 0 HA PRO A 24 -7.637 0.469 -0.163 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -8.535 0.282 -2.775 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -9.677 0.736 -1.525 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -8.189 2.501 -3.462 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -9.871 2.578 -2.975 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -7.905 4.197 -1.897 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -9.386 3.795 -1.050 1.00 0.00 H new ATOM 318 N ILE A 25 -5.441 1.792 -1.975 1.00 0.00 N ATOM 319 CA ILE A 25 -4.184 1.535 -2.678 1.00 0.00 C ATOM 320 C ILE A 25 -2.981 1.527 -1.733 1.00 0.00 C ATOM 321 O ILE A 25 -2.949 2.237 -0.746 1.00 0.00 O ATOM 322 CB ILE A 25 -3.948 2.583 -3.787 1.00 0.00 C ATOM 323 CG1 ILE A 25 -5.175 2.681 -4.695 1.00 0.00 C ATOM 324 CG2 ILE A 25 -2.712 2.237 -4.605 1.00 0.00 C ATOM 325 CD1 ILE A 25 -4.996 3.648 -5.844 1.00 0.00 C ATOM 0 H ILE A 25 -5.596 2.767 -1.718 1.00 0.00 H new ATOM 0 HA ILE A 25 -4.277 0.544 -3.122 1.00 0.00 H new ATOM 0 HB ILE A 25 -3.784 3.551 -3.313 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -5.403 1.692 -5.094 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -6.034 2.990 -4.100 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -2.566 2.989 -5.380 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -1.839 2.214 -3.953 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -2.845 1.260 -5.069 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -5.904 3.668 -6.447 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -4.798 4.646 -5.452 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -4.157 3.328 -6.462 1.00 0.00 H new ATOM 337 N CYS A 26 -1.978 0.736 -2.053 1.00 0.00 N ATOM 338 CA CYS A 26 -0.778 0.685 -1.229 1.00 0.00 C ATOM 339 C CYS A 26 0.197 1.775 -1.661 1.00 0.00 C ATOM 340 O CYS A 26 0.436 1.963 -2.857 1.00 0.00 O ATOM 341 CB CYS A 26 -0.115 -0.685 -1.312 1.00 0.00 C ATOM 342 SG CYS A 26 -1.190 -2.054 -0.788 1.00 0.00 S ATOM 0 H CYS A 26 -1.964 0.123 -2.868 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.066 0.856 -0.192 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.207 -0.861 -2.338 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.782 -0.682 -0.693 1.00 0.00 H new ATOM 347 N MET A 27 0.743 2.502 -0.692 1.00 0.00 N ATOM 348 CA MET A 27 1.674 3.583 -0.983 1.00 0.00 C ATOM 349 C MET A 27 2.882 3.535 -0.054 1.00 0.00 C ATOM 350 O MET A 27 2.767 3.209 1.128 1.00 0.00 O ATOM 351 CB MET A 27 0.990 4.949 -0.834 1.00 0.00 C ATOM 352 CG MET A 27 -0.303 5.094 -1.622 1.00 0.00 C ATOM 353 SD MET A 27 -1.022 6.741 -1.485 1.00 0.00 S ATOM 354 CE MET A 27 -2.532 6.527 -2.425 1.00 0.00 C ATOM 0 H MET A 27 0.556 2.361 0.301 1.00 0.00 H new ATOM 0 HA MET A 27 2.007 3.451 -2.013 1.00 0.00 H new ATOM 0 HB2 MET A 27 0.779 5.123 0.221 1.00 0.00 H new ATOM 0 HB3 MET A 27 1.685 5.726 -1.153 1.00 0.00 H new ATOM 0 HG2 MET A 27 -0.110 4.873 -2.672 1.00 0.00 H new ATOM 0 HG3 MET A 27 -1.024 4.357 -1.268 1.00 0.00 H new ATOM 0 HE1 MET A 27 -3.091 7.463 -2.434 1.00 0.00 H new ATOM 0 HE2 MET A 27 -2.286 6.242 -3.448 1.00 0.00 H new ATOM 0 HE3 MET A 27 -3.139 5.746 -1.966 1.00 0.00 H new ATOM 364 N LYS A 28 4.031 3.899 -0.590 1.00 0.00 N ATOM 365 CA LYS A 28 5.262 3.945 0.173 1.00 0.00 C ATOM 366 C LYS A 28 5.607 5.404 0.435 1.00 0.00 C ATOM 367 O LYS A 28 6.058 6.116 -0.462 1.00 0.00 O ATOM 368 CB LYS A 28 6.395 3.232 -0.583 1.00 0.00 C ATOM 369 CG LYS A 28 7.801 3.538 -0.070 1.00 0.00 C ATOM 370 CD LYS A 28 8.179 2.700 1.146 1.00 0.00 C ATOM 371 CE LYS A 28 7.496 3.177 2.420 1.00 0.00 C ATOM 372 NZ LYS A 28 7.945 2.407 3.610 1.00 0.00 N ATOM 0 H LYS A 28 4.137 4.171 -1.567 1.00 0.00 H new ATOM 0 HA LYS A 28 5.134 3.425 1.123 1.00 0.00 H new ATOM 0 HB2 LYS A 28 6.229 2.156 -0.527 1.00 0.00 H new ATOM 0 HB3 LYS A 28 6.340 3.508 -1.636 1.00 0.00 H new ATOM 0 HG2 LYS A 28 8.522 3.359 -0.868 1.00 0.00 H new ATOM 0 HG3 LYS A 28 7.867 4.595 0.188 1.00 0.00 H new ATOM 0 HD2 LYS A 28 7.912 1.659 0.963 1.00 0.00 H new ATOM 0 HD3 LYS A 28 9.260 2.732 1.283 1.00 0.00 H new ATOM 0 HE2 LYS A 28 7.708 4.236 2.571 1.00 0.00 H new ATOM 0 HE3 LYS A 28 6.416 3.080 2.311 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 7.725 2.943 4.474 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 7.454 1.491 3.636 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 8.971 2.248 3.554 1.00 0.00 H new ATOM 386 N ASN A 29 5.354 5.845 1.663 1.00 0.00 N ATOM 387 CA ASN A 29 5.601 7.228 2.071 1.00 0.00 C ATOM 388 C ASN A 29 4.770 8.189 1.225 1.00 0.00 C ATOM 389 O ASN A 29 5.220 9.282 0.883 1.00 0.00 O ATOM 390 CB ASN A 29 7.090 7.599 1.962 1.00 0.00 C ATOM 391 CG ASN A 29 8.000 6.645 2.712 1.00 0.00 C ATOM 392 OD1 ASN A 29 7.748 6.296 3.864 1.00 0.00 O ATOM 393 ND2 ASN A 29 9.076 6.223 2.063 1.00 0.00 N ATOM 0 H ASN A 29 4.973 5.257 2.404 1.00 0.00 H new ATOM 0 HA ASN A 29 5.306 7.314 3.117 1.00 0.00 H new ATOM 0 HB2 ASN A 29 7.378 7.615 0.911 1.00 0.00 H new ATOM 0 HB3 ASN A 29 7.235 8.608 2.347 1.00 0.00 H new ATOM 0 HD21 ASN A 29 9.729 5.586 2.519 1.00 0.00 H new ATOM 0 HD22 ASN A 29 9.251 6.535 1.108 1.00 0.00 H new TER 400 ASN A 29