USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 196 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 Single : A 1 CYS N :NH3+ -166:sc= 0 (180deg=-0.0172) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc=-0.00964 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 82:sc= 0.0127 USER MOD Single : A 13 GLN : amide:sc= -1.03 X(o=-1,f=-1!) USER MOD Single : A 16 THR OG1 : rot -97:sc= 0.112 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 ASN : amide:sc= -0.225 X(o=-0.23,f=-0.047) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.536 2.670 4.447 1.00 0.00 N ATOM 2 CA CYS A 1 2.540 3.429 3.710 1.00 0.00 C ATOM 3 C CYS A 1 1.373 3.733 4.653 1.00 0.00 C ATOM 4 O CYS A 1 0.926 4.875 4.743 1.00 0.00 O ATOM 5 CB CYS A 1 2.078 2.687 2.453 1.00 0.00 C ATOM 6 SG CYS A 1 3.432 2.071 1.386 1.00 0.00 S ATOM 0 H3 CYS A 1 4.428 2.656 3.912 1.00 0.00 H new ATOM 0 HA CYS A 1 2.978 4.364 3.360 1.00 0.00 H new ATOM 0 HB2 CYS A 1 1.458 1.842 2.754 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.446 3.353 1.866 1.00 0.00 H new ATOM 11 N GLY A 2 0.915 2.691 5.331 1.00 0.00 N ATOM 12 CA GLY A 2 -0.190 2.833 6.263 1.00 0.00 C ATOM 13 C GLY A 2 -1.532 2.622 5.558 1.00 0.00 C ATOM 14 O GLY A 2 -2.475 2.105 6.155 1.00 0.00 O ATOM 0 H GLY A 2 1.289 1.745 5.253 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -0.083 2.111 7.073 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -0.164 3.825 6.715 1.00 0.00 H new ATOM 18 N GLU A 3 -1.574 3.035 4.300 1.00 0.00 N ATOM 19 CA GLU A 3 -2.786 2.899 3.509 1.00 0.00 C ATOM 20 C GLU A 3 -3.028 1.430 3.160 1.00 0.00 C ATOM 21 O GLU A 3 -2.132 0.599 3.297 1.00 0.00 O ATOM 22 CB GLU A 3 -2.713 3.759 2.245 1.00 0.00 C ATOM 23 CG GLU A 3 -3.973 3.588 1.393 1.00 0.00 C ATOM 24 CD GLU A 3 -4.019 4.625 0.268 1.00 0.00 C ATOM 25 OE1 GLU A 3 -3.095 5.466 0.234 1.00 0.00 O ATOM 26 OE2 GLU A 3 -4.977 4.552 -0.530 1.00 0.00 O ATOM 0 H GLU A 3 -0.789 3.464 3.809 1.00 0.00 H new ATOM 0 HA GLU A 3 -3.628 3.254 4.103 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -2.595 4.807 2.520 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -1.835 3.482 1.662 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -3.996 2.584 0.968 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -4.858 3.688 2.022 1.00 0.00 H new ATOM 33 N THR A 4 -4.245 1.154 2.713 1.00 0.00 N ATOM 34 CA THR A 4 -4.618 -0.201 2.344 1.00 0.00 C ATOM 35 C THR A 4 -5.290 -0.213 0.969 1.00 0.00 C ATOM 36 O THR A 4 -5.923 0.766 0.576 1.00 0.00 O ATOM 37 CB THR A 4 -5.500 -0.770 3.456 1.00 0.00 C ATOM 38 OG1 THR A 4 -6.314 0.331 3.851 1.00 0.00 O ATOM 39 CG2 THR A 4 -4.703 -1.114 4.717 1.00 0.00 C ATOM 0 H THR A 4 -4.985 1.846 2.598 1.00 0.00 H new ATOM 0 HA THR A 4 -3.740 -0.840 2.248 1.00 0.00 H new ATOM 0 HB THR A 4 -6.010 -1.662 3.094 1.00 0.00 H new ATOM 0 HG1 THR A 4 -6.919 0.050 4.569 1.00 0.00 H new ATOM 0 HG21 THR A 4 -5.376 -1.514 5.475 1.00 0.00 H new ATOM 0 HG22 THR A 4 -3.944 -1.859 4.476 1.00 0.00 H new ATOM 0 HG23 THR A 4 -4.220 -0.215 5.099 1.00 0.00 H new ATOM 47 N CYS A 5 -5.129 -1.330 0.277 1.00 0.00 N ATOM 48 CA CYS A 5 -5.713 -1.482 -1.045 1.00 0.00 C ATOM 49 C CYS A 5 -6.679 -2.668 -1.011 1.00 0.00 C ATOM 50 O CYS A 5 -6.661 -3.515 -1.903 1.00 0.00 O ATOM 51 CB CYS A 5 -4.639 -1.653 -2.122 1.00 0.00 C ATOM 52 SG CYS A 5 -3.885 -3.319 -2.198 1.00 0.00 S ATOM 0 H CYS A 5 -4.602 -2.139 0.606 1.00 0.00 H new ATOM 0 HA CYS A 5 -6.259 -0.577 -1.309 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.079 -1.424 -3.093 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.851 -0.921 -1.948 1.00 0.00 H new ATOM 57 N THR A 6 -7.500 -2.692 0.030 1.00 0.00 N ATOM 58 CA THR A 6 -8.470 -3.761 0.193 1.00 0.00 C ATOM 59 C THR A 6 -9.199 -4.024 -1.127 1.00 0.00 C ATOM 60 O THR A 6 -9.701 -5.124 -1.354 1.00 0.00 O ATOM 61 CB THR A 6 -9.409 -3.376 1.338 1.00 0.00 C ATOM 62 OG1 THR A 6 -8.793 -3.936 2.494 1.00 0.00 O ATOM 63 CG2 THR A 6 -10.760 -4.089 1.253 1.00 0.00 C ATOM 0 H THR A 6 -7.513 -1.988 0.768 1.00 0.00 H new ATOM 0 HA THR A 6 -7.983 -4.701 0.454 1.00 0.00 H new ATOM 0 HB THR A 6 -9.567 -2.298 1.331 1.00 0.00 H new ATOM 0 HG1 THR A 6 -9.335 -3.733 3.285 1.00 0.00 H new ATOM 0 HG21 THR A 6 -11.388 -3.780 2.089 1.00 0.00 H new ATOM 0 HG22 THR A 6 -11.251 -3.828 0.315 1.00 0.00 H new ATOM 0 HG23 THR A 6 -10.606 -5.167 1.294 1.00 0.00 H new ATOM 71 N LEU A 7 -9.233 -2.998 -1.963 1.00 0.00 N ATOM 72 CA LEU A 7 -9.892 -3.104 -3.253 1.00 0.00 C ATOM 73 C LEU A 7 -8.868 -3.522 -4.310 1.00 0.00 C ATOM 74 O LEU A 7 -9.212 -4.193 -5.283 1.00 0.00 O ATOM 75 CB LEU A 7 -10.628 -1.805 -3.589 1.00 0.00 C ATOM 76 CG LEU A 7 -11.168 -1.013 -2.397 1.00 0.00 C ATOM 77 CD1 LEU A 7 -11.884 0.256 -2.861 1.00 0.00 C ATOM 78 CD2 LEU A 7 -12.064 -1.889 -1.517 1.00 0.00 C ATOM 0 H LEU A 7 -8.814 -2.088 -1.772 1.00 0.00 H new ATOM 0 HA LEU A 7 -10.659 -3.878 -3.226 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -9.951 -1.162 -4.151 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -11.462 -2.043 -4.249 1.00 0.00 H new ATOM 0 HG LEU A 7 -10.323 -0.699 -1.784 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -12.258 0.800 -1.994 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -11.186 0.887 -3.412 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -12.719 -0.013 -3.508 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -12.435 -1.302 -0.677 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -12.906 -2.254 -2.105 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -11.489 -2.736 -1.142 1.00 0.00 H new ATOM 90 N GLY A 8 -7.670 -3.062 -4.124 1.00 0.00 N ATOM 91 CA GLY A 8 -6.569 -3.418 -5.003 1.00 0.00 C ATOM 92 C GLY A 8 -5.922 -2.169 -5.606 1.00 0.00 C ATOM 93 O GLY A 8 -5.173 -2.260 -6.577 1.00 0.00 O ATOM 0 H GLY A 8 -7.415 -2.430 -3.365 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.823 -3.985 -4.446 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.931 -4.066 -5.801 1.00 0.00 H new ATOM 97 N THR A 9 -6.235 -1.030 -5.004 1.00 0.00 N ATOM 98 CA THR A 9 -5.694 0.235 -5.469 1.00 0.00 C ATOM 99 C THR A 9 -5.066 1.006 -4.306 1.00 0.00 C ATOM 100 O THR A 9 -5.475 0.845 -3.157 1.00 0.00 O ATOM 101 CB THR A 9 -6.818 1.001 -6.170 1.00 0.00 C ATOM 102 OG1 THR A 9 -7.316 0.080 -7.136 1.00 0.00 O ATOM 103 CG2 THR A 9 -6.296 2.171 -7.005 1.00 0.00 C ATOM 0 H THR A 9 -6.856 -0.958 -4.198 1.00 0.00 H new ATOM 0 HA THR A 9 -4.889 0.081 -6.188 1.00 0.00 H new ATOM 0 HB THR A 9 -7.523 1.372 -5.426 1.00 0.00 H new ATOM 0 HG1 THR A 9 -8.050 0.495 -7.636 1.00 0.00 H new ATOM 0 HG21 THR A 9 -7.134 2.681 -7.481 1.00 0.00 H new ATOM 0 HG22 THR A 9 -5.765 2.871 -6.359 1.00 0.00 H new ATOM 0 HG23 THR A 9 -5.617 1.797 -7.771 1.00 0.00 H new ATOM 111 N CYS A 10 -4.084 1.829 -4.644 1.00 0.00 N ATOM 112 CA CYS A 10 -3.396 2.626 -3.642 1.00 0.00 C ATOM 113 C CYS A 10 -3.456 4.093 -4.073 1.00 0.00 C ATOM 114 O CYS A 10 -3.349 4.400 -5.259 1.00 0.00 O ATOM 115 CB CYS A 10 -1.957 2.150 -3.432 1.00 0.00 C ATOM 116 SG CYS A 10 -1.801 0.517 -2.619 1.00 0.00 S ATOM 0 H CYS A 10 -3.748 1.961 -5.598 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.891 2.511 -2.678 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.458 2.108 -4.400 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.428 2.891 -2.833 1.00 0.00 H new ATOM 121 N TYR A 11 -3.625 4.960 -3.084 1.00 0.00 N ATOM 122 CA TYR A 11 -3.699 6.387 -3.346 1.00 0.00 C ATOM 123 C TYR A 11 -2.309 7.025 -3.300 1.00 0.00 C ATOM 124 O TYR A 11 -1.978 7.861 -4.140 1.00 0.00 O ATOM 125 CB TYR A 11 -4.556 6.977 -2.224 1.00 0.00 C ATOM 126 CG TYR A 11 -6.062 6.843 -2.454 1.00 0.00 C ATOM 127 CD1 TYR A 11 -6.571 5.701 -3.039 1.00 0.00 C ATOM 128 CD2 TYR A 11 -6.912 7.863 -2.077 1.00 0.00 C ATOM 129 CE1 TYR A 11 -7.990 5.575 -3.255 1.00 0.00 C ATOM 130 CE2 TYR A 11 -8.329 7.737 -2.293 1.00 0.00 C ATOM 131 CZ TYR A 11 -8.799 6.599 -2.872 1.00 0.00 C ATOM 132 OH TYR A 11 -10.137 6.480 -3.077 1.00 0.00 O ATOM 0 H TYR A 11 -3.713 4.701 -2.101 1.00 0.00 H new ATOM 0 HA TYR A 11 -4.117 6.575 -4.335 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -4.297 6.485 -1.286 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -4.309 8.032 -2.109 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -5.906 4.903 -3.335 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -6.513 8.756 -1.620 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -8.402 4.687 -3.711 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -9.004 8.528 -2.002 1.00 0.00 H new ATOM 0 HH TYR A 11 -10.590 7.286 -2.754 1.00 0.00 H new ATOM 142 N THR A 12 -1.533 6.608 -2.310 1.00 0.00 N ATOM 143 CA THR A 12 -0.187 7.129 -2.145 1.00 0.00 C ATOM 144 C THR A 12 0.729 6.601 -3.250 1.00 0.00 C ATOM 145 O THR A 12 1.058 5.416 -3.276 1.00 0.00 O ATOM 146 CB THR A 12 0.289 6.767 -0.737 1.00 0.00 C ATOM 147 OG1 THR A 12 -0.545 7.541 0.121 1.00 0.00 O ATOM 148 CG2 THR A 12 1.702 7.282 -0.447 1.00 0.00 C ATOM 0 H THR A 12 -1.811 5.916 -1.614 1.00 0.00 H new ATOM 0 HA THR A 12 -0.168 8.214 -2.242 1.00 0.00 H new ATOM 0 HB THR A 12 0.264 5.685 -0.612 1.00 0.00 H new ATOM 0 HG1 THR A 12 -1.400 7.080 0.249 1.00 0.00 H new ATOM 0 HG21 THR A 12 1.992 6.999 0.565 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.402 6.846 -1.160 1.00 0.00 H new ATOM 0 HG23 THR A 12 1.719 8.368 -0.539 1.00 0.00 H new ATOM 156 N GLN A 13 1.114 7.506 -4.138 1.00 0.00 N ATOM 157 CA GLN A 13 1.986 7.146 -5.244 1.00 0.00 C ATOM 158 C GLN A 13 3.360 6.721 -4.720 1.00 0.00 C ATOM 159 O GLN A 13 3.891 7.332 -3.795 1.00 0.00 O ATOM 160 CB GLN A 13 2.113 8.301 -6.240 1.00 0.00 C ATOM 161 CG GLN A 13 0.974 8.271 -7.261 1.00 0.00 C ATOM 162 CD GLN A 13 -0.133 9.253 -6.877 1.00 0.00 C ATOM 163 OE1 GLN A 13 -1.088 8.917 -6.197 1.00 0.00 O ATOM 164 NE2 GLN A 13 0.047 10.484 -7.350 1.00 0.00 N ATOM 0 H GLN A 13 0.838 8.488 -4.114 1.00 0.00 H new ATOM 0 HA GLN A 13 1.542 6.301 -5.771 1.00 0.00 H new ATOM 0 HB2 GLN A 13 2.102 9.251 -5.705 1.00 0.00 H new ATOM 0 HB3 GLN A 13 3.071 8.237 -6.756 1.00 0.00 H new ATOM 0 HG2 GLN A 13 1.360 8.521 -8.249 1.00 0.00 H new ATOM 0 HG3 GLN A 13 0.565 7.263 -7.325 1.00 0.00 H new ATOM 0 HE21 GLN A 13 0.870 10.699 -7.914 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -0.638 11.213 -7.149 1.00 0.00 H new ATOM 173 N GLY A 14 3.894 5.676 -5.335 1.00 0.00 N ATOM 174 CA GLY A 14 5.195 5.162 -4.943 1.00 0.00 C ATOM 175 C GLY A 14 5.051 3.902 -4.088 1.00 0.00 C ATOM 176 O GLY A 14 6.020 3.171 -3.885 1.00 0.00 O ATOM 0 H GLY A 14 3.449 5.171 -6.102 1.00 0.00 H new ATOM 0 HA2 GLY A 14 5.784 4.937 -5.832 1.00 0.00 H new ATOM 0 HA3 GLY A 14 5.738 5.925 -4.385 1.00 0.00 H new ATOM 180 N CYS A 15 3.834 3.684 -3.611 1.00 0.00 N ATOM 181 CA CYS A 15 3.552 2.524 -2.783 1.00 0.00 C ATOM 182 C CYS A 15 2.822 1.488 -3.641 1.00 0.00 C ATOM 183 O CYS A 15 1.897 1.828 -4.377 1.00 0.00 O ATOM 184 CB CYS A 15 2.748 2.902 -1.537 1.00 0.00 C ATOM 185 SG CYS A 15 3.757 3.366 -0.083 1.00 0.00 S ATOM 0 H CYS A 15 3.032 4.291 -3.782 1.00 0.00 H new ATOM 0 HA CYS A 15 4.486 2.098 -2.417 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.090 3.735 -1.785 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.110 2.061 -1.265 1.00 0.00 H new ATOM 190 N THR A 16 3.265 0.246 -3.516 1.00 0.00 N ATOM 191 CA THR A 16 2.666 -0.841 -4.271 1.00 0.00 C ATOM 192 C THR A 16 1.508 -1.461 -3.486 1.00 0.00 C ATOM 193 O THR A 16 1.573 -1.574 -2.263 1.00 0.00 O ATOM 194 CB THR A 16 3.770 -1.843 -4.614 1.00 0.00 C ATOM 195 OG1 THR A 16 4.655 -1.780 -3.499 1.00 0.00 O ATOM 196 CG2 THR A 16 4.628 -1.386 -5.796 1.00 0.00 C ATOM 0 H THR A 16 4.032 -0.032 -2.903 1.00 0.00 H new ATOM 0 HA THR A 16 2.231 -0.481 -5.203 1.00 0.00 H new ATOM 0 HB THR A 16 3.324 -2.811 -4.841 1.00 0.00 H new ATOM 0 HG1 THR A 16 5.400 -1.179 -3.707 1.00 0.00 H new ATOM 0 HG21 THR A 16 5.396 -2.132 -5.998 1.00 0.00 H new ATOM 0 HG22 THR A 16 3.998 -1.265 -6.678 1.00 0.00 H new ATOM 0 HG23 THR A 16 5.101 -0.434 -5.555 1.00 0.00 H new ATOM 204 N CYS A 17 0.474 -1.844 -4.222 1.00 0.00 N ATOM 205 CA CYS A 17 -0.697 -2.448 -3.610 1.00 0.00 C ATOM 206 C CYS A 17 -0.379 -3.913 -3.306 1.00 0.00 C ATOM 207 O CYS A 17 -0.620 -4.789 -4.134 1.00 0.00 O ATOM 208 CB CYS A 17 -1.935 -2.305 -4.497 1.00 0.00 C ATOM 209 SG CYS A 17 -3.299 -3.459 -4.101 1.00 0.00 S ATOM 0 H CYS A 17 0.423 -1.748 -5.236 1.00 0.00 H new ATOM 0 HA CYS A 17 -0.934 -1.929 -2.681 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.307 -1.284 -4.416 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.640 -2.456 -5.536 1.00 0.00 H new ATOM 214 N SER A 18 0.159 -4.133 -2.115 1.00 0.00 N ATOM 215 CA SER A 18 0.396 -5.486 -1.639 1.00 0.00 C ATOM 216 C SER A 18 -0.754 -5.931 -0.735 1.00 0.00 C ATOM 217 O SER A 18 -0.582 -6.062 0.476 1.00 0.00 O ATOM 218 CB SER A 18 1.727 -5.582 -0.892 1.00 0.00 C ATOM 219 OG SER A 18 2.023 -6.920 -0.500 1.00 0.00 O ATOM 0 H SER A 18 0.437 -3.397 -1.466 1.00 0.00 H new ATOM 0 HA SER A 18 0.448 -6.149 -2.503 1.00 0.00 H new ATOM 0 HB2 SER A 18 2.528 -5.205 -1.528 1.00 0.00 H new ATOM 0 HB3 SER A 18 1.694 -4.944 -0.009 1.00 0.00 H new ATOM 0 HG SER A 18 2.881 -6.940 -0.027 1.00 0.00 H new ATOM 225 N TRP A 19 -1.903 -6.153 -1.356 1.00 0.00 N ATOM 226 CA TRP A 19 -3.111 -6.461 -0.610 1.00 0.00 C ATOM 227 C TRP A 19 -2.713 -7.286 0.615 1.00 0.00 C ATOM 228 O TRP A 19 -1.778 -8.084 0.553 1.00 0.00 O ATOM 229 CB TRP A 19 -4.140 -7.165 -1.497 1.00 0.00 C ATOM 230 CG TRP A 19 -5.555 -7.181 -0.917 1.00 0.00 C ATOM 231 CD1 TRP A 19 -6.605 -6.431 -1.282 1.00 0.00 C ATOM 232 CD2 TRP A 19 -6.037 -8.022 0.152 1.00 0.00 C ATOM 233 NE1 TRP A 19 -7.723 -6.727 -0.530 1.00 0.00 N ATOM 234 CE2 TRP A 19 -7.366 -7.724 0.371 1.00 0.00 C ATOM 235 CE3 TRP A 19 -5.371 -9.001 0.910 1.00 0.00 C ATOM 236 CZ2 TRP A 19 -8.144 -8.361 1.345 1.00 0.00 C ATOM 237 CZ3 TRP A 19 -6.162 -9.628 1.880 1.00 0.00 C ATOM 238 CH2 TRP A 19 -7.502 -9.340 2.113 1.00 0.00 C ATOM 0 H TRP A 19 -2.023 -6.126 -2.369 1.00 0.00 H new ATOM 0 HA TRP A 19 -3.598 -5.547 -0.271 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -4.163 -6.673 -2.470 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -3.816 -8.192 -1.666 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -6.579 -5.689 -2.066 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -8.642 -6.294 -0.619 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -4.331 -9.250 0.756 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -9.184 -8.111 1.496 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -5.699 -10.389 2.490 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -8.045 -9.869 2.882 1.00 0.00 H new ATOM 249 N PRO A 20 -3.461 -7.061 1.728 1.00 0.00 N ATOM 250 CA PRO A 20 -4.417 -5.969 1.778 1.00 0.00 C ATOM 251 C PRO A 20 -3.706 -4.624 1.942 1.00 0.00 C ATOM 252 O PRO A 20 -4.301 -3.572 1.714 1.00 0.00 O ATOM 253 CB PRO A 20 -5.333 -6.302 2.945 1.00 0.00 C ATOM 254 CG PRO A 20 -4.581 -7.317 3.789 1.00 0.00 C ATOM 255 CD PRO A 20 -3.415 -7.837 2.964 1.00 0.00 C ATOM 0 HA PRO A 20 -4.989 -5.868 0.855 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -5.567 -5.409 3.525 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -6.280 -6.711 2.594 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -4.222 -6.857 4.710 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -5.240 -8.136 4.078 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -2.468 -7.697 3.485 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -3.515 -8.904 2.766 1.00 0.00 H new ATOM 263 N ILE A 21 -2.443 -4.702 2.335 1.00 0.00 N ATOM 264 CA ILE A 21 -1.708 -3.513 2.730 1.00 0.00 C ATOM 265 C ILE A 21 -0.920 -2.984 1.528 1.00 0.00 C ATOM 266 O ILE A 21 -0.646 -3.725 0.586 1.00 0.00 O ATOM 267 CB ILE A 21 -0.838 -3.803 3.954 1.00 0.00 C ATOM 268 CG1 ILE A 21 -1.690 -4.294 5.127 1.00 0.00 C ATOM 269 CG2 ILE A 21 0.005 -2.583 4.330 1.00 0.00 C ATOM 270 CD1 ILE A 21 -2.745 -3.255 5.512 1.00 0.00 C ATOM 0 H ILE A 21 -1.910 -5.570 2.388 1.00 0.00 H new ATOM 0 HA ILE A 21 -2.395 -2.724 3.035 1.00 0.00 H new ATOM 0 HB ILE A 21 -0.146 -4.606 3.699 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -2.178 -5.231 4.859 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -1.050 -4.502 5.984 1.00 0.00 H new ATOM 0 HG21 ILE A 21 0.614 -2.817 5.203 1.00 0.00 H new ATOM 0 HG22 ILE A 21 0.654 -2.318 3.495 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -0.652 -1.744 4.560 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -3.336 -3.629 6.348 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -2.253 -2.327 5.803 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -3.399 -3.067 4.660 1.00 0.00 H new ATOM 282 N CYS A 22 -0.581 -1.705 1.601 1.00 0.00 N ATOM 283 CA CYS A 22 0.283 -1.103 0.600 1.00 0.00 C ATOM 284 C CYS A 22 1.691 -0.988 1.186 1.00 0.00 C ATOM 285 O CYS A 22 1.868 -0.480 2.294 1.00 0.00 O ATOM 286 CB CYS A 22 -0.253 0.253 0.134 1.00 0.00 C ATOM 287 SG CYS A 22 -1.826 0.177 -0.799 1.00 0.00 S ATOM 0 H CYS A 22 -0.889 -1.070 2.337 1.00 0.00 H new ATOM 0 HA CYS A 22 0.311 -1.735 -0.288 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.395 0.891 1.006 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.501 0.731 -0.491 1.00 0.00 H new ATOM 292 N LYS A 23 2.658 -1.469 0.419 1.00 0.00 N ATOM 293 CA LYS A 23 4.045 -1.427 0.849 1.00 0.00 C ATOM 294 C LYS A 23 4.828 -0.476 -0.059 1.00 0.00 C ATOM 295 O LYS A 23 4.348 -0.096 -1.127 1.00 0.00 O ATOM 296 CB LYS A 23 4.630 -2.840 0.909 1.00 0.00 C ATOM 297 CG LYS A 23 4.365 -3.486 2.271 1.00 0.00 C ATOM 298 CD LYS A 23 2.999 -4.176 2.292 1.00 0.00 C ATOM 299 CE LYS A 23 2.741 -4.837 3.648 1.00 0.00 C ATOM 300 NZ LYS A 23 2.519 -6.290 3.483 1.00 0.00 N ATOM 0 H LYS A 23 2.508 -1.890 -0.498 1.00 0.00 H new ATOM 0 HA LYS A 23 4.118 -1.033 1.863 1.00 0.00 H new ATOM 0 HB2 LYS A 23 4.192 -3.452 0.121 1.00 0.00 H new ATOM 0 HB3 LYS A 23 5.703 -2.801 0.724 1.00 0.00 H new ATOM 0 HG2 LYS A 23 5.147 -4.212 2.492 1.00 0.00 H new ATOM 0 HG3 LYS A 23 4.405 -2.727 3.052 1.00 0.00 H new ATOM 0 HD2 LYS A 23 2.216 -3.447 2.084 1.00 0.00 H new ATOM 0 HD3 LYS A 23 2.954 -4.927 1.503 1.00 0.00 H new ATOM 0 HE2 LYS A 23 3.590 -4.666 4.310 1.00 0.00 H new ATOM 0 HE3 LYS A 23 1.871 -4.382 4.121 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 2.346 -6.722 4.413 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 1.695 -6.448 2.869 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 3.360 -6.723 3.051 1.00 0.00 H new ATOM 313 N ARG A 24 6.020 -0.120 0.397 1.00 0.00 N ATOM 314 CA ARG A 24 6.873 0.780 -0.361 1.00 0.00 C ATOM 315 C ARG A 24 8.295 0.220 -0.442 1.00 0.00 C ATOM 316 O ARG A 24 9.076 0.362 0.497 1.00 0.00 O ATOM 317 CB ARG A 24 6.915 2.169 0.278 1.00 0.00 C ATOM 318 CG ARG A 24 7.137 3.252 -0.778 1.00 0.00 C ATOM 319 CD ARG A 24 7.588 4.565 -0.132 1.00 0.00 C ATOM 320 NE ARG A 24 6.456 5.517 -0.077 1.00 0.00 N ATOM 321 CZ ARG A 24 5.553 5.553 0.911 1.00 0.00 C ATOM 322 NH1 ARG A 24 5.642 4.690 1.932 1.00 0.00 N ATOM 323 NH2 ARG A 24 4.559 6.452 0.878 1.00 0.00 N ATOM 0 H ARG A 24 6.415 -0.438 1.282 1.00 0.00 H new ATOM 0 HA ARG A 24 6.455 0.867 -1.364 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.981 2.358 0.807 1.00 0.00 H new ATOM 0 HB3 ARG A 24 7.714 2.209 1.018 1.00 0.00 H new ATOM 0 HG2 ARG A 24 7.888 2.918 -1.494 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.215 3.415 -1.336 1.00 0.00 H new ATOM 0 HD2 ARG A 24 7.963 4.375 0.874 1.00 0.00 H new ATOM 0 HD3 ARG A 24 8.410 4.997 -0.703 1.00 0.00 H new ATOM 0 HE ARG A 24 6.358 6.187 -0.839 1.00 0.00 H new ATOM 0 HH11 ARG A 24 6.398 4.005 1.957 1.00 0.00 H new ATOM 0 HH12 ARG A 24 4.954 4.718 2.685 1.00 0.00 H new ATOM 0 HH21 ARG A 24 4.491 7.108 0.100 1.00 0.00 H new ATOM 0 HH22 ARG A 24 3.871 6.480 1.631 1.00 0.00 H new ATOM 337 N ASN A 25 8.586 -0.404 -1.574 1.00 0.00 N ATOM 338 CA ASN A 25 9.900 -0.986 -1.790 1.00 0.00 C ATOM 339 C ASN A 25 10.095 -2.164 -0.833 1.00 0.00 C ATOM 340 O ASN A 25 11.225 -2.507 -0.486 1.00 0.00 O ATOM 341 CB ASN A 25 11.006 0.035 -1.514 1.00 0.00 C ATOM 342 CG ASN A 25 10.762 1.331 -2.290 1.00 0.00 C ATOM 343 OD1 ASN A 25 10.877 1.389 -3.503 1.00 0.00 O ATOM 344 ND2 ASN A 25 10.420 2.363 -1.525 1.00 0.00 N ATOM 0 H ASN A 25 7.935 -0.519 -2.351 1.00 0.00 H new ATOM 0 HA ASN A 25 9.959 -1.310 -2.829 1.00 0.00 H new ATOM 0 HB2 ASN A 25 11.050 0.249 -0.446 1.00 0.00 H new ATOM 0 HB3 ASN A 25 11.972 -0.385 -1.795 1.00 0.00 H new ATOM 0 HD21 ASN A 25 10.236 3.273 -1.948 1.00 0.00 H new ATOM 0 HD22 ASN A 25 10.342 2.245 -0.515 1.00 0.00 H new ATOM 351 N GLY A 26 8.978 -2.751 -0.434 1.00 0.00 N ATOM 352 CA GLY A 26 9.011 -3.884 0.476 1.00 0.00 C ATOM 353 C GLY A 26 9.032 -3.417 1.933 1.00 0.00 C ATOM 354 O GLY A 26 9.739 -3.988 2.762 1.00 0.00 O ATOM 0 H GLY A 26 8.043 -2.464 -0.724 1.00 0.00 H new ATOM 0 HA2 GLY A 26 8.140 -4.517 0.306 1.00 0.00 H new ATOM 0 HA3 GLY A 26 9.892 -4.493 0.273 1.00 0.00 H new ATOM 358 N LEU A 27 8.249 -2.382 2.201 1.00 0.00 N ATOM 359 CA LEU A 27 8.168 -1.831 3.543 1.00 0.00 C ATOM 360 C LEU A 27 6.773 -1.246 3.767 1.00 0.00 C ATOM 361 O LEU A 27 6.342 -0.358 3.032 1.00 0.00 O ATOM 362 CB LEU A 27 9.300 -0.830 3.780 1.00 0.00 C ATOM 363 CG LEU A 27 10.711 -1.322 3.449 1.00 0.00 C ATOM 364 CD1 LEU A 27 11.701 -0.156 3.401 1.00 0.00 C ATOM 365 CD2 LEU A 27 11.155 -2.411 4.429 1.00 0.00 C ATOM 0 H LEU A 27 7.665 -1.910 1.511 1.00 0.00 H new ATOM 0 HA LEU A 27 8.307 -2.616 4.286 1.00 0.00 H new ATOM 0 HB2 LEU A 27 9.099 0.062 3.187 1.00 0.00 H new ATOM 0 HB3 LEU A 27 9.278 -0.528 4.827 1.00 0.00 H new ATOM 0 HG LEU A 27 10.693 -1.770 2.455 1.00 0.00 H new ATOM 0 HD11 LEU A 27 12.696 -0.533 3.164 1.00 0.00 H new ATOM 0 HD12 LEU A 27 11.390 0.554 2.635 1.00 0.00 H new ATOM 0 HD13 LEU A 27 11.723 0.343 4.370 1.00 0.00 H new ATOM 0 HD21 LEU A 27 12.161 -2.744 4.172 1.00 0.00 H new ATOM 0 HD22 LEU A 27 11.153 -2.011 5.443 1.00 0.00 H new ATOM 0 HD23 LEU A 27 10.468 -3.255 4.371 1.00 0.00 H new ATOM 377 N PRO A 28 6.086 -1.781 4.812 1.00 0.00 N ATOM 378 CA PRO A 28 4.748 -1.321 5.142 1.00 0.00 C ATOM 379 C PRO A 28 4.791 0.046 5.825 1.00 0.00 C ATOM 380 O PRO A 28 4.241 0.219 6.912 1.00 0.00 O ATOM 381 CB PRO A 28 4.165 -2.410 6.027 1.00 0.00 C ATOM 382 CG PRO A 28 5.351 -3.210 6.540 1.00 0.00 C ATOM 383 CD PRO A 28 6.564 -2.834 5.703 1.00 0.00 C ATOM 0 HA PRO A 28 4.126 -1.168 4.260 1.00 0.00 H new ATOM 0 HB2 PRO A 28 3.597 -1.980 6.852 1.00 0.00 H new ATOM 0 HB3 PRO A 28 3.480 -3.045 5.465 1.00 0.00 H new ATOM 0 HG2 PRO A 28 5.531 -2.993 7.593 1.00 0.00 H new ATOM 0 HG3 PRO A 28 5.152 -4.279 6.465 1.00 0.00 H new ATOM 0 HD2 PRO A 28 7.384 -2.481 6.329 1.00 0.00 H new ATOM 0 HD3 PRO A 28 6.938 -3.690 5.141 1.00 0.00 H new ATOM 391 N VAL A 29 5.450 0.984 5.160 1.00 0.00 N ATOM 392 CA VAL A 29 5.573 2.332 5.691 1.00 0.00 C ATOM 393 C VAL A 29 4.615 3.259 4.940 1.00 0.00 C ATOM 394 O VAL A 29 4.868 4.458 4.826 1.00 0.00 O ATOM 395 CB VAL A 29 7.030 2.791 5.619 1.00 0.00 C ATOM 396 CG1 VAL A 29 7.496 2.912 4.167 1.00 0.00 C ATOM 397 CG2 VAL A 29 7.226 4.111 6.370 1.00 0.00 C ATOM 0 H VAL A 29 5.904 0.838 4.259 1.00 0.00 H new ATOM 0 HA VAL A 29 5.291 2.357 6.744 1.00 0.00 H new ATOM 0 HB VAL A 29 7.645 2.034 6.105 1.00 0.00 H new ATOM 0 HG11 VAL A 29 8.535 3.240 4.145 1.00 0.00 H new ATOM 0 HG12 VAL A 29 7.411 1.943 3.676 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.875 3.640 3.645 1.00 0.00 H new ATOM 0 HG21 VAL A 29 8.270 4.416 6.304 1.00 0.00 H new ATOM 0 HG22 VAL A 29 6.595 4.880 5.925 1.00 0.00 H new ATOM 0 HG23 VAL A 29 6.953 3.978 7.417 1.00 0.00 H new TER 407 VAL A 29