USER MOD reduce.3.24.130724 H: found=0, std=0, add=295, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 287 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 CYS SG : rot -156:sc= -0.211 USER MOD Set 1.2: A 37 HIS : no HE2:sc= -3.83! C(o=-4!,f=-6.4!) USER MOD Set 1.3: A 42 HIS : no HD1:sc= 0.013 K(o=-4,f=-7.4) USER MOD Set 2.1: A 11 CYS SG : rot -151:sc= -0.728 USER MOD Set 2.2: A 14 HIS : no HD1:sc= -3.23 X(o=-4.5,f=-4.5) USER MOD Set 2.3: A 30 CYS SG : rot -41:sc= -0.32 USER MOD Set 2.4: A 33 CYS SG : rot 131:sc= -0.23 USER MOD Single : A 9 SER OG : rot 180:sc= -0.631 USER MOD Single : A 13 GLN : amide:sc= -0.386 X(o=-0.39,f=-0.19) USER MOD Single : A 15 HIS : no HD1:sc=-0.00229 X(o=-0.0023,f=-0.015) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc=-0.00537 X(o=-0.0054,f=0) USER MOD Single : A 36 SER OG : rot -57:sc= 0.849 USER MOD Single : A 38 THR OG1 : rot -66:sc= 0.863 USER MOD Single : A 39 HIS : no HD1:sc= -0.0127 X(o=-0.013,f=0) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 81 N SER A 9 -6.041 -6.567 9.510 1.00 0.00 N ATOM 82 CA SER A 9 -4.599 -6.523 9.719 1.00 0.00 C ATOM 83 C SER A 9 -4.221 -5.380 10.657 1.00 0.00 C ATOM 84 O SER A 9 -4.402 -4.206 10.329 1.00 0.00 O ATOM 85 CB SER A 9 -3.873 -6.362 8.382 1.00 0.00 C ATOM 86 OG SER A 9 -2.580 -6.939 8.432 1.00 0.00 O ATOM 0 HA SER A 9 -4.294 -7.463 10.179 1.00 0.00 H new ATOM 0 HB2 SER A 9 -4.455 -6.833 7.590 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.793 -5.304 8.133 1.00 0.00 H new ATOM 0 HG SER A 9 -2.137 -6.825 7.565 1.00 0.00 H new ATOM 92 N LEU A 10 -3.696 -5.731 11.825 1.00 0.00 N ATOM 93 CA LEU A 10 -3.291 -4.735 12.812 1.00 0.00 C ATOM 94 C LEU A 10 -1.815 -4.887 13.166 1.00 0.00 C ATOM 95 O LEU A 10 -1.284 -5.998 13.197 1.00 0.00 O ATOM 96 CB LEU A 10 -4.146 -4.864 14.074 1.00 0.00 C ATOM 97 CG LEU A 10 -5.642 -4.602 13.902 1.00 0.00 C ATOM 98 CD1 LEU A 10 -6.408 -5.046 15.138 1.00 0.00 C ATOM 99 CD2 LEU A 10 -5.896 -3.129 13.616 1.00 0.00 C ATOM 0 H LEU A 10 -3.540 -6.697 12.113 1.00 0.00 H new ATOM 0 HA LEU A 10 -3.441 -3.747 12.378 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -4.018 -5.870 14.474 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -3.760 -4.172 14.822 1.00 0.00 H new ATOM 0 HG LEU A 10 -5.997 -5.184 13.051 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -7.471 -4.851 14.997 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -6.253 -6.113 15.299 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -6.050 -4.492 16.006 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -6.966 -2.961 13.496 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -5.525 -2.528 14.446 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -5.379 -2.842 12.700 1.00 0.00 H new ATOM 111 N CYS A 11 -1.158 -3.764 13.433 1.00 0.00 N ATOM 112 CA CYS A 11 0.257 -3.771 13.786 1.00 0.00 C ATOM 113 C CYS A 11 0.510 -4.659 15.001 1.00 0.00 C ATOM 114 O CYS A 11 -0.213 -4.611 15.997 1.00 0.00 O ATOM 115 CB CYS A 11 0.739 -2.347 14.072 1.00 0.00 C ATOM 116 SG CYS A 11 2.495 -2.064 13.676 1.00 0.00 S ATOM 0 H CYS A 11 -1.583 -2.837 13.412 1.00 0.00 H new ATOM 0 HA CYS A 11 0.815 -4.174 12.941 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.131 -1.647 13.499 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.575 -2.124 15.126 1.00 0.00 H new ATOM 0 HG CYS A 11 2.972 -1.140 14.456 1.00 0.00 H new ATOM 121 N PRO A 12 1.560 -5.488 14.919 1.00 0.00 N ATOM 122 CA PRO A 12 1.934 -6.402 16.003 1.00 0.00 C ATOM 123 C PRO A 12 2.486 -5.665 17.218 1.00 0.00 C ATOM 124 O PRO A 12 2.838 -6.283 18.223 1.00 0.00 O ATOM 125 CB PRO A 12 3.018 -7.278 15.371 1.00 0.00 C ATOM 126 CG PRO A 12 3.597 -6.439 14.284 1.00 0.00 C ATOM 127 CD PRO A 12 2.465 -5.598 13.763 1.00 0.00 C ATOM 0 HA PRO A 12 1.077 -6.963 16.376 1.00 0.00 H new ATOM 0 HB2 PRO A 12 3.777 -7.558 16.102 1.00 0.00 H new ATOM 0 HB3 PRO A 12 2.599 -8.203 14.976 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.406 -5.814 14.662 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.018 -7.060 13.493 1.00 0.00 H new ATOM 0 HD2 PRO A 12 2.812 -4.620 13.430 1.00 0.00 H new ATOM 0 HD3 PRO A 12 1.974 -6.069 12.912 1.00 0.00 H new ATOM 135 N GLN A 13 2.558 -4.342 17.120 1.00 0.00 N ATOM 136 CA GLN A 13 3.068 -3.521 18.212 1.00 0.00 C ATOM 137 C GLN A 13 2.073 -2.426 18.581 1.00 0.00 C ATOM 138 O GLN A 13 1.797 -2.194 19.758 1.00 0.00 O ATOM 139 CB GLN A 13 4.411 -2.898 17.826 1.00 0.00 C ATOM 140 CG GLN A 13 5.608 -3.771 18.169 1.00 0.00 C ATOM 141 CD GLN A 13 5.753 -4.002 19.660 1.00 0.00 C ATOM 142 OE1 GLN A 13 6.255 -3.145 20.387 1.00 0.00 O ATOM 143 NE2 GLN A 13 5.312 -5.166 20.125 1.00 0.00 N ATOM 0 H GLN A 13 2.270 -3.815 16.296 1.00 0.00 H new ATOM 0 HA GLN A 13 3.210 -4.164 19.080 1.00 0.00 H new ATOM 0 HB2 GLN A 13 4.414 -2.696 16.755 1.00 0.00 H new ATOM 0 HB3 GLN A 13 4.515 -1.938 18.331 1.00 0.00 H new ATOM 0 HG2 GLN A 13 5.509 -4.732 17.664 1.00 0.00 H new ATOM 0 HG3 GLN A 13 6.516 -3.303 17.788 1.00 0.00 H new ATOM 0 HE21 GLN A 13 4.903 -5.848 19.487 1.00 0.00 H new ATOM 0 HE22 GLN A 13 5.383 -5.377 21.120 1.00 0.00 H new ATOM 152 N HIS A 14 1.538 -1.754 17.566 1.00 0.00 N ATOM 153 CA HIS A 14 0.572 -0.682 17.784 1.00 0.00 C ATOM 154 C HIS A 14 -0.852 -1.228 17.793 1.00 0.00 C ATOM 155 O HIS A 14 -1.753 -0.632 18.385 1.00 0.00 O ATOM 156 CB HIS A 14 0.714 0.388 16.702 1.00 0.00 C ATOM 157 CG HIS A 14 2.080 0.999 16.638 1.00 0.00 C ATOM 158 ND1 HIS A 14 3.146 0.394 16.006 1.00 0.00 N ATOM 159 CD2 HIS A 14 2.551 2.168 17.132 1.00 0.00 C ATOM 160 CE1 HIS A 14 4.214 1.164 16.115 1.00 0.00 C ATOM 161 NE2 HIS A 14 3.880 2.247 16.793 1.00 0.00 N ATOM 0 H HIS A 14 1.757 -1.932 16.586 1.00 0.00 H new ATOM 0 HA HIS A 14 0.776 -0.234 18.756 1.00 0.00 H new ATOM 0 HB2 HIS A 14 0.477 -0.053 15.734 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -0.019 1.175 16.882 1.00 0.00 H new ATOM 0 HD2 HIS A 14 1.987 2.902 17.689 1.00 0.00 H new ATOM 0 HE1 HIS A 14 5.194 0.945 15.717 1.00 0.00 H new ATOM 0 HE2 HIS A 14 4.507 3.017 17.027 1.00 0.00 H new ATOM 169 N HIS A 15 -1.050 -2.364 17.132 1.00 0.00 N ATOM 170 CA HIS A 15 -2.366 -2.990 17.064 1.00 0.00 C ATOM 171 C HIS A 15 -3.399 -2.022 16.495 1.00 0.00 C ATOM 172 O HIS A 15 -4.540 -1.980 16.953 1.00 0.00 O ATOM 173 CB HIS A 15 -2.802 -3.463 18.451 1.00 0.00 C ATOM 174 CG HIS A 15 -1.753 -4.253 19.171 1.00 0.00 C ATOM 175 ND1 HIS A 15 -1.237 -3.880 20.394 1.00 0.00 N ATOM 176 CD2 HIS A 15 -1.125 -5.404 18.834 1.00 0.00 C ATOM 177 CE1 HIS A 15 -0.336 -4.767 20.778 1.00 0.00 C ATOM 178 NE2 HIS A 15 -0.249 -5.702 19.849 1.00 0.00 N ATOM 0 H HIS A 15 -0.316 -2.870 16.636 1.00 0.00 H new ATOM 0 HA HIS A 15 -2.297 -3.852 16.400 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -3.070 -2.596 19.054 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -3.700 -4.072 18.352 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -1.283 -5.981 17.935 1.00 0.00 H new ATOM 0 HE1 HIS A 15 0.233 -4.733 21.696 1.00 0.00 H new ATOM 0 HE2 HIS A 15 0.368 -6.513 19.880 1.00 0.00 H new ATOM 186 N GLU A 16 -2.990 -1.246 15.496 1.00 0.00 N ATOM 187 CA GLU A 16 -3.880 -0.278 14.868 1.00 0.00 C ATOM 188 C GLU A 16 -4.106 -0.621 13.398 1.00 0.00 C ATOM 189 O GLU A 16 -3.242 -1.206 12.746 1.00 0.00 O ATOM 190 CB GLU A 16 -3.303 1.134 14.991 1.00 0.00 C ATOM 191 CG GLU A 16 -3.261 1.652 16.419 1.00 0.00 C ATOM 192 CD GLU A 16 -4.635 2.008 16.951 1.00 0.00 C ATOM 193 OE1 GLU A 16 -5.635 1.509 16.395 1.00 0.00 O ATOM 194 OE2 GLU A 16 -4.710 2.786 17.925 1.00 0.00 O ATOM 0 H GLU A 16 -2.048 -1.269 15.105 1.00 0.00 H new ATOM 0 HA GLU A 16 -4.839 -0.316 15.384 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -2.293 1.142 14.581 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -3.899 1.815 14.384 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -2.811 0.896 17.063 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -2.619 2.532 16.464 1.00 0.00 H new ATOM 201 N ALA A 17 -5.274 -0.252 12.883 1.00 0.00 N ATOM 202 CA ALA A 17 -5.614 -0.518 11.491 1.00 0.00 C ATOM 203 C ALA A 17 -4.489 -0.082 10.558 1.00 0.00 C ATOM 204 O ALA A 17 -4.179 1.106 10.455 1.00 0.00 O ATOM 205 CB ALA A 17 -6.911 0.185 11.120 1.00 0.00 C ATOM 0 H ALA A 17 -6.001 0.232 13.409 1.00 0.00 H new ATOM 0 HA ALA A 17 -5.751 -1.593 11.376 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -7.152 -0.023 10.078 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -7.717 -0.178 11.758 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -6.795 1.260 11.258 1.00 0.00 H new ATOM 211 N LEU A 18 -3.880 -1.049 9.882 1.00 0.00 N ATOM 212 CA LEU A 18 -2.787 -0.765 8.957 1.00 0.00 C ATOM 213 C LEU A 18 -3.297 -0.029 7.722 1.00 0.00 C ATOM 214 O LEU A 18 -4.034 -0.591 6.913 1.00 0.00 O ATOM 215 CB LEU A 18 -2.094 -2.064 8.541 1.00 0.00 C ATOM 216 CG LEU A 18 -1.532 -2.918 9.678 1.00 0.00 C ATOM 217 CD1 LEU A 18 -1.074 -4.270 9.153 1.00 0.00 C ATOM 218 CD2 LEU A 18 -0.385 -2.197 10.370 1.00 0.00 C ATOM 0 H LEU A 18 -4.124 -2.037 9.956 1.00 0.00 H new ATOM 0 HA LEU A 18 -2.068 -0.125 9.468 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -2.805 -2.668 7.977 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -1.278 -1.816 7.862 1.00 0.00 H new ATOM 0 HG LEU A 18 -2.324 -3.083 10.408 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -0.677 -4.864 9.976 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -1.919 -4.791 8.704 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -0.297 -4.125 8.403 1.00 0.00 H new ATOM 0 HD21 LEU A 18 0.002 -2.820 11.176 1.00 0.00 H new ATOM 0 HD22 LEU A 18 0.409 -2.001 9.649 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -0.744 -1.253 10.781 1.00 0.00 H new ATOM 230 N SER A 19 -2.896 1.231 7.583 1.00 0.00 N ATOM 231 CA SER A 19 -3.314 2.045 6.448 1.00 0.00 C ATOM 232 C SER A 19 -2.113 2.442 5.594 1.00 0.00 C ATOM 233 O SER A 19 -2.222 3.286 4.703 1.00 0.00 O ATOM 234 CB SER A 19 -4.046 3.298 6.932 1.00 0.00 C ATOM 235 OG SER A 19 -3.419 3.842 8.081 1.00 0.00 O ATOM 0 H SER A 19 -2.282 1.710 8.242 1.00 0.00 H new ATOM 0 HA SER A 19 -3.993 1.450 5.837 1.00 0.00 H new ATOM 0 HB2 SER A 19 -4.064 4.043 6.136 1.00 0.00 H new ATOM 0 HB3 SER A 19 -5.083 3.052 7.162 1.00 0.00 H new ATOM 0 HG SER A 19 -3.904 4.643 8.370 1.00 0.00 H new ATOM 241 N LEU A 20 -0.968 1.829 5.872 1.00 0.00 N ATOM 242 CA LEU A 20 0.254 2.117 5.131 1.00 0.00 C ATOM 243 C LEU A 20 1.145 0.881 5.047 1.00 0.00 C ATOM 244 O LEU A 20 1.089 0.004 5.908 1.00 0.00 O ATOM 245 CB LEU A 20 1.017 3.265 5.794 1.00 0.00 C ATOM 246 CG LEU A 20 0.322 4.627 5.786 1.00 0.00 C ATOM 247 CD1 LEU A 20 0.955 5.556 6.809 1.00 0.00 C ATOM 248 CD2 LEU A 20 0.375 5.245 4.396 1.00 0.00 C ATOM 0 H LEU A 20 -0.861 1.129 6.606 1.00 0.00 H new ATOM 0 HA LEU A 20 -0.025 2.410 4.119 1.00 0.00 H new ATOM 0 HB2 LEU A 20 1.220 2.990 6.829 1.00 0.00 H new ATOM 0 HB3 LEU A 20 1.981 3.369 5.296 1.00 0.00 H new ATOM 0 HG LEU A 20 -0.724 4.481 6.057 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.447 6.520 6.788 1.00 0.00 H new ATOM 0 HD12 LEU A 20 0.863 5.119 7.803 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.009 5.696 6.570 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -0.124 6.214 4.409 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.415 5.377 4.096 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -0.127 4.588 3.686 1.00 0.00 H new ATOM 260 N PHE A 21 1.967 0.821 4.004 1.00 0.00 N ATOM 261 CA PHE A 21 2.870 -0.307 3.808 1.00 0.00 C ATOM 262 C PHE A 21 4.231 0.167 3.306 1.00 0.00 C ATOM 263 O PHE A 21 4.338 0.754 2.229 1.00 0.00 O ATOM 264 CB PHE A 21 2.268 -1.304 2.816 1.00 0.00 C ATOM 265 CG PHE A 21 3.232 -2.367 2.374 1.00 0.00 C ATOM 266 CD1 PHE A 21 4.083 -2.147 1.303 1.00 0.00 C ATOM 267 CD2 PHE A 21 3.288 -3.586 3.030 1.00 0.00 C ATOM 268 CE1 PHE A 21 4.971 -3.124 0.894 1.00 0.00 C ATOM 269 CE2 PHE A 21 4.174 -4.567 2.626 1.00 0.00 C ATOM 270 CZ PHE A 21 5.017 -4.335 1.557 1.00 0.00 C ATOM 0 H PHE A 21 2.026 1.540 3.282 1.00 0.00 H new ATOM 0 HA PHE A 21 3.008 -0.801 4.770 1.00 0.00 H new ATOM 0 HB2 PHE A 21 1.400 -1.779 3.273 1.00 0.00 H new ATOM 0 HB3 PHE A 21 1.911 -0.762 1.940 1.00 0.00 H new ATOM 0 HD1 PHE A 21 4.052 -1.202 0.782 1.00 0.00 H new ATOM 0 HD2 PHE A 21 2.631 -3.772 3.867 1.00 0.00 H new ATOM 0 HE1 PHE A 21 5.628 -2.941 0.057 1.00 0.00 H new ATOM 0 HE2 PHE A 21 4.207 -5.513 3.145 1.00 0.00 H new ATOM 0 HZ PHE A 21 5.711 -5.099 1.240 1.00 0.00 H new ATOM 280 N CYS A 22 5.268 -0.090 4.095 1.00 0.00 N ATOM 281 CA CYS A 22 6.623 0.310 3.734 1.00 0.00 C ATOM 282 C CYS A 22 7.182 -0.592 2.637 1.00 0.00 C ATOM 283 O CYS A 22 7.263 -1.809 2.801 1.00 0.00 O ATOM 284 CB CYS A 22 7.535 0.265 4.961 1.00 0.00 C ATOM 285 SG CYS A 22 9.073 1.225 4.780 1.00 0.00 S ATOM 0 H CYS A 22 5.196 -0.574 4.990 1.00 0.00 H new ATOM 0 HA CYS A 22 6.585 1.332 3.356 1.00 0.00 H new ATOM 0 HB2 CYS A 22 6.984 0.640 5.824 1.00 0.00 H new ATOM 0 HB3 CYS A 22 7.790 -0.773 5.173 1.00 0.00 H new ATOM 0 HG CYS A 22 9.974 0.759 5.593 1.00 0.00 H new ATOM 290 N TYR A 23 7.567 0.015 1.519 1.00 0.00 N ATOM 291 CA TYR A 23 8.116 -0.733 0.395 1.00 0.00 C ATOM 292 C TYR A 23 9.453 -1.369 0.764 1.00 0.00 C ATOM 293 O TYR A 23 9.586 -2.592 0.782 1.00 0.00 O ATOM 294 CB TYR A 23 8.293 0.185 -0.817 1.00 0.00 C ATOM 295 CG TYR A 23 7.100 0.197 -1.746 1.00 0.00 C ATOM 296 CD1 TYR A 23 6.747 -0.935 -2.469 1.00 0.00 C ATOM 297 CD2 TYR A 23 6.328 1.341 -1.901 1.00 0.00 C ATOM 298 CE1 TYR A 23 5.658 -0.929 -3.320 1.00 0.00 C ATOM 299 CE2 TYR A 23 5.237 1.357 -2.749 1.00 0.00 C ATOM 300 CZ TYR A 23 4.906 0.220 -3.456 1.00 0.00 C ATOM 301 OH TYR A 23 3.821 0.231 -4.302 1.00 0.00 O ATOM 0 H TYR A 23 7.509 1.022 1.368 1.00 0.00 H new ATOM 0 HA TYR A 23 7.414 -1.528 0.143 1.00 0.00 H new ATOM 0 HB2 TYR A 23 8.482 1.200 -0.469 1.00 0.00 H new ATOM 0 HB3 TYR A 23 9.175 -0.130 -1.375 1.00 0.00 H new ATOM 0 HD1 TYR A 23 7.334 -1.836 -2.364 1.00 0.00 H new ATOM 0 HD2 TYR A 23 6.585 2.233 -1.349 1.00 0.00 H new ATOM 0 HE1 TYR A 23 5.397 -1.818 -3.875 1.00 0.00 H new ATOM 0 HE2 TYR A 23 4.647 2.255 -2.858 1.00 0.00 H new ATOM 0 HH TYR A 23 3.399 1.115 -4.282 1.00 0.00 H new ATOM 311 N GLU A 24 10.440 -0.528 1.059 1.00 0.00 N ATOM 312 CA GLU A 24 11.766 -1.007 1.428 1.00 0.00 C ATOM 313 C GLU A 24 11.670 -2.204 2.370 1.00 0.00 C ATOM 314 O GLU A 24 12.109 -3.306 2.039 1.00 0.00 O ATOM 315 CB GLU A 24 12.572 0.112 2.090 1.00 0.00 C ATOM 316 CG GLU A 24 14.076 -0.086 2.002 1.00 0.00 C ATOM 317 CD GLU A 24 14.648 0.374 0.675 1.00 0.00 C ATOM 318 OE1 GLU A 24 13.936 0.269 -0.346 1.00 0.00 O ATOM 319 OE2 GLU A 24 15.807 0.837 0.656 1.00 0.00 O ATOM 0 H GLU A 24 10.346 0.488 1.049 1.00 0.00 H new ATOM 0 HA GLU A 24 12.276 -1.322 0.517 1.00 0.00 H new ATOM 0 HB2 GLU A 24 12.311 1.061 1.622 1.00 0.00 H new ATOM 0 HB3 GLU A 24 12.284 0.184 3.139 1.00 0.00 H new ATOM 0 HG2 GLU A 24 14.559 0.462 2.811 1.00 0.00 H new ATOM 0 HG3 GLU A 24 14.309 -1.141 2.148 1.00 0.00 H new ATOM 326 N ASP A 25 11.092 -1.979 3.545 1.00 0.00 N ATOM 327 CA ASP A 25 10.937 -3.038 4.535 1.00 0.00 C ATOM 328 C ASP A 25 9.996 -4.126 4.026 1.00 0.00 C ATOM 329 O ASP A 25 9.932 -5.218 4.589 1.00 0.00 O ATOM 330 CB ASP A 25 10.406 -2.463 5.850 1.00 0.00 C ATOM 331 CG ASP A 25 11.307 -1.382 6.413 1.00 0.00 C ATOM 332 OD1 ASP A 25 12.542 -1.516 6.291 1.00 0.00 O ATOM 333 OD2 ASP A 25 10.777 -0.402 6.978 1.00 0.00 O ATOM 0 H ASP A 25 10.723 -1.073 3.835 1.00 0.00 H new ATOM 0 HA ASP A 25 11.917 -3.483 4.710 1.00 0.00 H new ATOM 0 HB2 ASP A 25 9.409 -2.053 5.688 1.00 0.00 H new ATOM 0 HB3 ASP A 25 10.306 -3.266 6.580 1.00 0.00 H new ATOM 338 N GLN A 26 9.268 -3.818 2.957 1.00 0.00 N ATOM 339 CA GLN A 26 8.329 -4.769 2.373 1.00 0.00 C ATOM 340 C GLN A 26 7.433 -5.378 3.446 1.00 0.00 C ATOM 341 O GLN A 26 7.275 -6.596 3.517 1.00 0.00 O ATOM 342 CB GLN A 26 9.085 -5.875 1.634 1.00 0.00 C ATOM 343 CG GLN A 26 8.318 -6.453 0.456 1.00 0.00 C ATOM 344 CD GLN A 26 8.599 -5.718 -0.840 1.00 0.00 C ATOM 345 OE1 GLN A 26 9.467 -6.117 -1.617 1.00 0.00 O ATOM 346 NE2 GLN A 26 7.865 -4.639 -1.080 1.00 0.00 N ATOM 0 H GLN A 26 9.310 -2.918 2.478 1.00 0.00 H new ATOM 0 HA GLN A 26 7.700 -4.232 1.663 1.00 0.00 H new ATOM 0 HB2 GLN A 26 10.036 -5.479 1.278 1.00 0.00 H new ATOM 0 HB3 GLN A 26 9.316 -6.677 2.335 1.00 0.00 H new ATOM 0 HG2 GLN A 26 8.580 -7.504 0.337 1.00 0.00 H new ATOM 0 HG3 GLN A 26 7.250 -6.413 0.668 1.00 0.00 H new ATOM 0 HE21 GLN A 26 7.156 -4.344 -0.408 1.00 0.00 H new ATOM 0 HE22 GLN A 26 8.009 -4.104 -1.936 1.00 0.00 H new ATOM 355 N GLU A 27 6.849 -4.522 4.279 1.00 0.00 N ATOM 356 CA GLU A 27 5.970 -4.977 5.349 1.00 0.00 C ATOM 357 C GLU A 27 4.925 -3.916 5.684 1.00 0.00 C ATOM 358 O GLU A 27 5.203 -2.719 5.633 1.00 0.00 O ATOM 359 CB GLU A 27 6.784 -5.318 6.598 1.00 0.00 C ATOM 360 CG GLU A 27 7.055 -4.121 7.494 1.00 0.00 C ATOM 361 CD GLU A 27 7.767 -4.502 8.778 1.00 0.00 C ATOM 362 OE1 GLU A 27 7.441 -5.567 9.343 1.00 0.00 O ATOM 363 OE2 GLU A 27 8.650 -3.736 9.216 1.00 0.00 O ATOM 0 H GLU A 27 6.969 -3.510 4.233 1.00 0.00 H new ATOM 0 HA GLU A 27 5.455 -5.873 5.004 1.00 0.00 H new ATOM 0 HB2 GLU A 27 6.253 -6.077 7.172 1.00 0.00 H new ATOM 0 HB3 GLU A 27 7.735 -5.756 6.293 1.00 0.00 H new ATOM 0 HG2 GLU A 27 7.659 -3.394 6.950 1.00 0.00 H new ATOM 0 HG3 GLU A 27 6.111 -3.633 7.737 1.00 0.00 H new ATOM 370 N ALA A 28 3.722 -4.366 6.025 1.00 0.00 N ATOM 371 CA ALA A 28 2.636 -3.456 6.369 1.00 0.00 C ATOM 372 C ALA A 28 2.892 -2.779 7.711 1.00 0.00 C ATOM 373 O ALA A 28 3.336 -3.417 8.666 1.00 0.00 O ATOM 374 CB ALA A 28 1.311 -4.203 6.397 1.00 0.00 C ATOM 0 H ALA A 28 3.475 -5.355 6.070 1.00 0.00 H new ATOM 0 HA ALA A 28 2.588 -2.681 5.604 1.00 0.00 H new ATOM 0 HB1 ALA A 28 0.509 -3.512 6.655 1.00 0.00 H new ATOM 0 HB2 ALA A 28 1.116 -4.635 5.415 1.00 0.00 H new ATOM 0 HB3 ALA A 28 1.358 -4.999 7.141 1.00 0.00 H new ATOM 380 N VAL A 29 2.610 -1.481 7.777 1.00 0.00 N ATOM 381 CA VAL A 29 2.810 -0.717 9.002 1.00 0.00 C ATOM 382 C VAL A 29 1.633 0.215 9.267 1.00 0.00 C ATOM 383 O VAL A 29 0.882 0.560 8.353 1.00 0.00 O ATOM 384 CB VAL A 29 4.105 0.115 8.940 1.00 0.00 C ATOM 385 CG1 VAL A 29 5.316 -0.793 8.788 1.00 0.00 C ATOM 386 CG2 VAL A 29 4.037 1.122 7.803 1.00 0.00 C ATOM 0 H VAL A 29 2.242 -0.937 6.996 1.00 0.00 H new ATOM 0 HA VAL A 29 2.889 -1.439 9.815 1.00 0.00 H new ATOM 0 HB VAL A 29 4.208 0.665 9.875 1.00 0.00 H new ATOM 0 HG11 VAL A 29 6.222 -0.188 8.746 1.00 0.00 H new ATOM 0 HG12 VAL A 29 5.372 -1.471 9.640 1.00 0.00 H new ATOM 0 HG13 VAL A 29 5.224 -1.372 7.869 1.00 0.00 H new ATOM 0 HG21 VAL A 29 4.960 1.701 7.774 1.00 0.00 H new ATOM 0 HG22 VAL A 29 3.909 0.595 6.857 1.00 0.00 H new ATOM 0 HG23 VAL A 29 3.193 1.793 7.961 1.00 0.00 H new ATOM 396 N CYS A 30 1.476 0.620 10.523 1.00 0.00 N ATOM 397 CA CYS A 30 0.390 1.512 10.909 1.00 0.00 C ATOM 398 C CYS A 30 0.790 2.972 10.714 1.00 0.00 C ATOM 399 O CYS A 30 1.908 3.270 10.292 1.00 0.00 O ATOM 400 CB CYS A 30 -0.002 1.270 12.368 1.00 0.00 C ATOM 401 SG CYS A 30 1.296 1.708 13.569 1.00 0.00 S ATOM 0 H CYS A 30 2.088 0.344 11.291 1.00 0.00 H new ATOM 0 HA CYS A 30 -0.467 1.299 10.269 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.899 1.847 12.592 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -0.259 0.218 12.494 1.00 0.00 H new ATOM 0 HG CYS A 30 2.452 1.316 13.121 1.00 0.00 H new ATOM 406 N LEU A 31 -0.131 3.878 11.023 1.00 0.00 N ATOM 407 CA LEU A 31 0.124 5.307 10.882 1.00 0.00 C ATOM 408 C LEU A 31 1.293 5.741 11.762 1.00 0.00 C ATOM 409 O LEU A 31 2.179 6.471 11.317 1.00 0.00 O ATOM 410 CB LEU A 31 -1.128 6.107 11.247 1.00 0.00 C ATOM 411 CG LEU A 31 -1.041 7.620 11.042 1.00 0.00 C ATOM 412 CD1 LEU A 31 -2.423 8.206 10.800 1.00 0.00 C ATOM 413 CD2 LEU A 31 -0.380 8.284 12.241 1.00 0.00 C ATOM 0 H LEU A 31 -1.061 3.648 11.373 1.00 0.00 H new ATOM 0 HA LEU A 31 0.383 5.504 9.842 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -1.962 5.728 10.657 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -1.365 5.915 12.293 1.00 0.00 H new ATOM 0 HG LEU A 31 -0.428 7.813 10.162 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -2.341 9.283 10.656 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -2.859 7.753 9.910 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -3.060 8.002 11.660 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -0.327 9.360 12.077 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -0.966 8.082 13.138 1.00 0.00 H new ATOM 0 HD23 LEU A 31 0.627 7.886 12.368 1.00 0.00 H new ATOM 425 N ILE A 32 1.288 5.285 13.010 1.00 0.00 N ATOM 426 CA ILE A 32 2.349 5.623 13.950 1.00 0.00 C ATOM 427 C ILE A 32 3.712 5.189 13.420 1.00 0.00 C ATOM 428 O ILE A 32 4.690 5.932 13.508 1.00 0.00 O ATOM 429 CB ILE A 32 2.114 4.969 15.324 1.00 0.00 C ATOM 430 CG1 ILE A 32 0.753 5.387 15.885 1.00 0.00 C ATOM 431 CG2 ILE A 32 3.229 5.345 16.288 1.00 0.00 C ATOM 432 CD1 ILE A 32 0.229 4.455 16.955 1.00 0.00 C ATOM 0 H ILE A 32 0.561 4.681 13.393 1.00 0.00 H new ATOM 0 HA ILE A 32 2.334 6.707 14.065 1.00 0.00 H new ATOM 0 HB ILE A 32 2.118 3.886 15.200 1.00 0.00 H new ATOM 0 HG12 ILE A 32 0.832 6.393 16.298 1.00 0.00 H new ATOM 0 HG13 ILE A 32 0.031 5.433 15.069 1.00 0.00 H new ATOM 0 HG21 ILE A 32 3.048 4.875 17.255 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.184 5.002 15.891 1.00 0.00 H new ATOM 0 HG23 ILE A 32 3.254 6.428 16.410 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -0.739 4.812 17.307 1.00 0.00 H new ATOM 0 HD12 ILE A 32 0.117 3.453 16.542 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.931 4.427 17.789 1.00 0.00 H new ATOM 444 N CYS A 33 3.769 3.982 12.867 1.00 0.00 N ATOM 445 CA CYS A 33 5.011 3.449 12.321 1.00 0.00 C ATOM 446 C CYS A 33 5.574 4.374 11.246 1.00 0.00 C ATOM 447 O CYS A 33 6.734 4.781 11.309 1.00 0.00 O ATOM 448 CB CYS A 33 4.778 2.054 11.738 1.00 0.00 C ATOM 449 SG CYS A 33 4.861 0.711 12.966 1.00 0.00 S ATOM 0 H CYS A 33 2.969 3.355 12.785 1.00 0.00 H new ATOM 0 HA CYS A 33 5.736 3.381 13.132 1.00 0.00 H new ATOM 0 HB2 CYS A 33 3.800 2.032 11.257 1.00 0.00 H new ATOM 0 HB3 CYS A 33 5.520 1.868 10.961 1.00 0.00 H new ATOM 0 HG CYS A 33 3.825 -0.063 12.833 1.00 0.00 H new ATOM 454 N ALA A 34 4.745 4.702 10.261 1.00 0.00 N ATOM 455 CA ALA A 34 5.158 5.580 9.174 1.00 0.00 C ATOM 456 C ALA A 34 6.138 6.639 9.667 1.00 0.00 C ATOM 457 O ALA A 34 7.219 6.809 9.102 1.00 0.00 O ATOM 458 CB ALA A 34 3.944 6.238 8.536 1.00 0.00 C ATOM 0 H ALA A 34 3.782 4.372 10.194 1.00 0.00 H new ATOM 0 HA ALA A 34 5.665 4.974 8.423 1.00 0.00 H new ATOM 0 HB1 ALA A 34 4.268 6.891 7.726 1.00 0.00 H new ATOM 0 HB2 ALA A 34 3.280 5.470 8.140 1.00 0.00 H new ATOM 0 HB3 ALA A 34 3.413 6.825 9.285 1.00 0.00 H new ATOM 464 N ILE A 35 5.754 7.349 10.723 1.00 0.00 N ATOM 465 CA ILE A 35 6.600 8.391 11.291 1.00 0.00 C ATOM 466 C ILE A 35 8.075 8.020 11.185 1.00 0.00 C ATOM 467 O ILE A 35 8.856 8.717 10.536 1.00 0.00 O ATOM 468 CB ILE A 35 6.253 8.654 12.768 1.00 0.00 C ATOM 469 CG1 ILE A 35 4.823 9.184 12.893 1.00 0.00 C ATOM 470 CG2 ILE A 35 7.243 9.636 13.378 1.00 0.00 C ATOM 471 CD1 ILE A 35 4.255 9.068 14.290 1.00 0.00 C ATOM 0 H ILE A 35 4.863 7.221 11.202 1.00 0.00 H new ATOM 0 HA ILE A 35 6.414 9.298 10.715 1.00 0.00 H new ATOM 0 HB ILE A 35 6.320 7.713 13.314 1.00 0.00 H new ATOM 0 HG12 ILE A 35 4.804 10.230 12.588 1.00 0.00 H new ATOM 0 HG13 ILE A 35 4.180 8.639 12.202 1.00 0.00 H new ATOM 0 HG21 ILE A 35 6.985 9.812 14.422 1.00 0.00 H new ATOM 0 HG22 ILE A 35 8.250 9.222 13.318 1.00 0.00 H new ATOM 0 HG23 ILE A 35 7.205 10.578 12.831 1.00 0.00 H new ATOM 0 HD11 ILE A 35 3.239 9.463 14.304 1.00 0.00 H new ATOM 0 HD12 ILE A 35 4.241 8.021 14.591 1.00 0.00 H new ATOM 0 HD13 ILE A 35 4.875 9.637 14.983 1.00 0.00 H new ATOM 483 N SER A 36 8.450 6.917 11.825 1.00 0.00 N ATOM 484 CA SER A 36 9.833 6.454 11.804 1.00 0.00 C ATOM 485 C SER A 36 10.322 6.269 10.371 1.00 0.00 C ATOM 486 O SER A 36 11.335 6.844 9.970 1.00 0.00 O ATOM 487 CB SER A 36 9.964 5.139 12.574 1.00 0.00 C ATOM 488 OG SER A 36 9.325 4.078 11.884 1.00 0.00 O ATOM 0 H SER A 36 7.816 6.327 12.364 1.00 0.00 H new ATOM 0 HA SER A 36 10.452 7.212 12.285 1.00 0.00 H new ATOM 0 HB2 SER A 36 11.018 4.901 12.717 1.00 0.00 H new ATOM 0 HB3 SER A 36 9.525 5.249 13.565 1.00 0.00 H new ATOM 0 HG SER A 36 8.383 4.304 11.737 1.00 0.00 H new ATOM 494 N HIS A 37 9.597 5.462 9.604 1.00 0.00 N ATOM 495 CA HIS A 37 9.956 5.201 8.215 1.00 0.00 C ATOM 496 C HIS A 37 10.184 6.506 7.458 1.00 0.00 C ATOM 497 O HIS A 37 11.304 6.811 7.048 1.00 0.00 O ATOM 498 CB HIS A 37 8.861 4.384 7.528 1.00 0.00 C ATOM 499 CG HIS A 37 8.692 3.009 8.099 1.00 0.00 C ATOM 500 ND1 HIS A 37 9.724 2.098 8.184 1.00 0.00 N ATOM 501 CD2 HIS A 37 7.604 2.393 8.616 1.00 0.00 C ATOM 502 CE1 HIS A 37 9.277 0.980 8.728 1.00 0.00 C ATOM 503 NE2 HIS A 37 7.993 1.133 8.999 1.00 0.00 N ATOM 0 H HIS A 37 8.757 4.977 9.921 1.00 0.00 H new ATOM 0 HA HIS A 37 10.884 4.630 8.207 1.00 0.00 H new ATOM 0 HB2 HIS A 37 7.915 4.920 7.607 1.00 0.00 H new ATOM 0 HB3 HIS A 37 9.093 4.302 6.466 1.00 0.00 H new ATOM 0 HD1 HIS A 37 10.682 2.262 7.875 1.00 0.00 H new ATOM 0 HD2 HIS A 37 6.614 2.814 8.710 1.00 0.00 H new ATOM 0 HE1 HIS A 37 9.862 0.092 8.919 1.00 0.00 H new ATOM 511 N THR A 38 9.113 7.273 7.274 1.00 0.00 N ATOM 512 CA THR A 38 9.196 8.543 6.565 1.00 0.00 C ATOM 513 C THR A 38 10.383 9.367 7.050 1.00 0.00 C ATOM 514 O THR A 38 10.902 10.215 6.323 1.00 0.00 O ATOM 515 CB THR A 38 7.907 9.369 6.739 1.00 0.00 C ATOM 516 OG1 THR A 38 7.571 9.465 8.127 1.00 0.00 O ATOM 517 CG2 THR A 38 6.753 8.737 5.975 1.00 0.00 C ATOM 0 H THR A 38 8.178 7.036 7.607 1.00 0.00 H new ATOM 0 HA THR A 38 9.328 8.307 5.509 1.00 0.00 H new ATOM 0 HB THR A 38 8.084 10.367 6.339 1.00 0.00 H new ATOM 0 HG1 THR A 38 7.332 8.578 8.468 1.00 0.00 H new ATOM 0 HG21 THR A 38 5.854 9.337 6.112 1.00 0.00 H new ATOM 0 HG22 THR A 38 7.000 8.692 4.914 1.00 0.00 H new ATOM 0 HG23 THR A 38 6.577 7.729 6.350 1.00 0.00 H new ATOM 525 N HIS A 39 10.810 9.113 8.283 1.00 0.00 N ATOM 526 CA HIS A 39 11.939 9.831 8.864 1.00 0.00 C ATOM 527 C HIS A 39 13.262 9.214 8.423 1.00 0.00 C ATOM 528 O HIS A 39 14.233 9.924 8.160 1.00 0.00 O ATOM 529 CB HIS A 39 11.843 9.823 10.390 1.00 0.00 C ATOM 530 CG HIS A 39 11.076 10.982 10.948 1.00 0.00 C ATOM 531 ND1 HIS A 39 11.459 11.660 12.087 1.00 0.00 N ATOM 532 CD2 HIS A 39 9.943 11.584 10.517 1.00 0.00 C ATOM 533 CE1 HIS A 39 10.593 12.627 12.332 1.00 0.00 C ATOM 534 NE2 HIS A 39 9.664 12.603 11.394 1.00 0.00 N ATOM 0 H HIS A 39 10.392 8.416 8.899 1.00 0.00 H new ATOM 0 HA HIS A 39 11.904 10.861 8.509 1.00 0.00 H new ATOM 0 HB2 HIS A 39 11.369 8.896 10.711 1.00 0.00 H new ATOM 0 HB3 HIS A 39 12.849 9.828 10.809 1.00 0.00 H new ATOM 0 HD2 HIS A 39 9.366 11.313 9.645 1.00 0.00 H new ATOM 0 HE1 HIS A 39 10.637 13.320 13.159 1.00 0.00 H new ATOM 0 HE2 HIS A 39 8.868 13.238 11.331 1.00 0.00 H new ATOM 542 N ARG A 40 13.293 7.887 8.343 1.00 0.00 N ATOM 543 CA ARG A 40 14.498 7.174 7.935 1.00 0.00 C ATOM 544 C ARG A 40 14.577 7.066 6.415 1.00 0.00 C ATOM 545 O ARG A 40 15.188 6.142 5.880 1.00 0.00 O ATOM 546 CB ARG A 40 14.526 5.778 8.559 1.00 0.00 C ATOM 547 CG ARG A 40 14.933 5.773 10.023 1.00 0.00 C ATOM 548 CD ARG A 40 16.445 5.779 10.181 1.00 0.00 C ATOM 549 NE ARG A 40 17.012 4.437 10.079 1.00 0.00 N ATOM 550 CZ ARG A 40 18.237 4.124 10.485 1.00 0.00 C ATOM 551 NH1 ARG A 40 19.020 5.052 11.018 1.00 0.00 N ATOM 552 NH2 ARG A 40 18.681 2.880 10.359 1.00 0.00 N ATOM 0 H ARG A 40 12.498 7.284 8.555 1.00 0.00 H new ATOM 0 HA ARG A 40 15.361 7.739 8.287 1.00 0.00 H new ATOM 0 HB2 ARG A 40 13.538 5.327 8.464 1.00 0.00 H new ATOM 0 HB3 ARG A 40 15.218 5.152 7.996 1.00 0.00 H new ATOM 0 HG2 ARG A 40 14.511 6.645 10.522 1.00 0.00 H new ATOM 0 HG3 ARG A 40 14.518 4.893 10.514 1.00 0.00 H new ATOM 0 HD2 ARG A 40 16.887 6.418 9.416 1.00 0.00 H new ATOM 0 HD3 ARG A 40 16.707 6.210 11.147 1.00 0.00 H new ATOM 0 HE ARG A 40 16.435 3.700 9.674 1.00 0.00 H new ATOM 0 HH11 ARG A 40 18.682 6.009 11.117 1.00 0.00 H new ATOM 0 HH12 ARG A 40 19.960 4.809 11.329 1.00 0.00 H new ATOM 0 HH21 ARG A 40 18.081 2.163 9.950 1.00 0.00 H new ATOM 0 HH22 ARG A 40 19.622 2.640 10.671 1.00 0.00 H new ATOM 566 N ALA A 41 13.954 8.016 5.726 1.00 0.00 N ATOM 567 CA ALA A 41 13.955 8.029 4.269 1.00 0.00 C ATOM 568 C ALA A 41 13.394 6.726 3.708 1.00 0.00 C ATOM 569 O ALA A 41 13.925 6.173 2.745 1.00 0.00 O ATOM 570 CB ALA A 41 15.363 8.268 3.744 1.00 0.00 C ATOM 0 H ALA A 41 13.442 8.787 6.154 1.00 0.00 H new ATOM 0 HA ALA A 41 13.312 8.844 3.937 1.00 0.00 H new ATOM 0 HB1 ALA A 41 15.349 8.275 2.654 1.00 0.00 H new ATOM 0 HB2 ALA A 41 15.729 9.228 4.108 1.00 0.00 H new ATOM 0 HB3 ALA A 41 16.021 7.472 4.093 1.00 0.00 H new ATOM 576 N HIS A 42 12.317 6.241 4.318 1.00 0.00 N ATOM 577 CA HIS A 42 11.683 5.002 3.879 1.00 0.00 C ATOM 578 C HIS A 42 10.390 5.291 3.124 1.00 0.00 C ATOM 579 O HIS A 42 9.553 6.072 3.579 1.00 0.00 O ATOM 580 CB HIS A 42 11.396 4.099 5.079 1.00 0.00 C ATOM 581 CG HIS A 42 12.516 3.159 5.403 1.00 0.00 C ATOM 582 ND1 HIS A 42 12.375 2.087 6.259 1.00 0.00 N ATOM 583 CD2 HIS A 42 13.801 3.134 4.979 1.00 0.00 C ATOM 584 CE1 HIS A 42 13.526 1.444 6.349 1.00 0.00 C ATOM 585 NE2 HIS A 42 14.408 2.059 5.582 1.00 0.00 N ATOM 0 H HIS A 42 11.865 6.686 5.117 1.00 0.00 H new ATOM 0 HA HIS A 42 12.370 4.490 3.205 1.00 0.00 H new ATOM 0 HB2 HIS A 42 11.191 4.721 5.950 1.00 0.00 H new ATOM 0 HB3 HIS A 42 10.493 3.521 4.881 1.00 0.00 H new ATOM 0 HD2 HIS A 42 14.263 3.830 4.294 1.00 0.00 H new ATOM 0 HE1 HIS A 42 13.714 0.565 6.948 1.00 0.00 H new ATOM 0 HE2 HIS A 42 15.381 1.781 5.458 1.00 0.00 H new ATOM 593 N THR A 43 10.232 4.657 1.966 1.00 0.00 N ATOM 594 CA THR A 43 9.042 4.848 1.146 1.00 0.00 C ATOM 595 C THR A 43 7.857 4.072 1.710 1.00 0.00 C ATOM 596 O THR A 43 7.950 2.871 1.961 1.00 0.00 O ATOM 597 CB THR A 43 9.285 4.406 -0.309 1.00 0.00 C ATOM 598 OG1 THR A 43 10.413 5.103 -0.851 1.00 0.00 O ATOM 599 CG2 THR A 43 8.058 4.671 -1.168 1.00 0.00 C ATOM 0 H THR A 43 10.914 4.007 1.575 1.00 0.00 H new ATOM 0 HA THR A 43 8.816 5.914 1.160 1.00 0.00 H new ATOM 0 HB THR A 43 9.485 3.335 -0.311 1.00 0.00 H new ATOM 0 HG1 THR A 43 10.562 4.815 -1.776 1.00 0.00 H new ATOM 0 HG21 THR A 43 8.254 4.351 -2.191 1.00 0.00 H new ATOM 0 HG22 THR A 43 7.209 4.116 -0.770 1.00 0.00 H new ATOM 0 HG23 THR A 43 7.831 5.737 -1.159 1.00 0.00 H new ATOM 607 N VAL A 44 6.740 4.767 1.906 1.00 0.00 N ATOM 608 CA VAL A 44 5.535 4.143 2.438 1.00 0.00 C ATOM 609 C VAL A 44 4.295 4.610 1.683 1.00 0.00 C ATOM 610 O VAL A 44 4.088 5.808 1.489 1.00 0.00 O ATOM 611 CB VAL A 44 5.357 4.452 3.936 1.00 0.00 C ATOM 612 CG1 VAL A 44 4.226 3.622 4.522 1.00 0.00 C ATOM 613 CG2 VAL A 44 6.656 4.205 4.688 1.00 0.00 C ATOM 0 H VAL A 44 6.645 5.762 1.704 1.00 0.00 H new ATOM 0 HA VAL A 44 5.652 3.067 2.308 1.00 0.00 H new ATOM 0 HB VAL A 44 5.096 5.505 4.044 1.00 0.00 H new ATOM 0 HG11 VAL A 44 4.115 3.854 5.581 1.00 0.00 H new ATOM 0 HG12 VAL A 44 3.297 3.853 4.001 1.00 0.00 H new ATOM 0 HG13 VAL A 44 4.454 2.563 4.405 1.00 0.00 H new ATOM 0 HG21 VAL A 44 6.513 4.428 5.745 1.00 0.00 H new ATOM 0 HG22 VAL A 44 6.950 3.161 4.574 1.00 0.00 H new ATOM 0 HG23 VAL A 44 7.438 4.848 4.284 1.00 0.00 H new ATOM 623 N VAL A 45 3.472 3.656 1.260 1.00 0.00 N ATOM 624 CA VAL A 45 2.251 3.969 0.528 1.00 0.00 C ATOM 625 C VAL A 45 1.033 3.339 1.195 1.00 0.00 C ATOM 626 O VAL A 45 1.121 2.300 1.850 1.00 0.00 O ATOM 627 CB VAL A 45 2.331 3.483 -0.932 1.00 0.00 C ATOM 628 CG1 VAL A 45 3.539 4.089 -1.631 1.00 0.00 C ATOM 629 CG2 VAL A 45 2.381 1.964 -0.985 1.00 0.00 C ATOM 0 H VAL A 45 3.629 2.660 1.412 1.00 0.00 H new ATOM 0 HA VAL A 45 2.147 5.054 0.537 1.00 0.00 H new ATOM 0 HB VAL A 45 1.434 3.813 -1.457 1.00 0.00 H new ATOM 0 HG11 VAL A 45 3.579 3.734 -2.661 1.00 0.00 H new ATOM 0 HG12 VAL A 45 3.456 5.176 -1.624 1.00 0.00 H new ATOM 0 HG13 VAL A 45 4.449 3.791 -1.109 1.00 0.00 H new ATOM 0 HG21 VAL A 45 2.437 1.638 -2.024 1.00 0.00 H new ATOM 0 HG22 VAL A 45 3.259 1.610 -0.445 1.00 0.00 H new ATOM 0 HG23 VAL A 45 1.482 1.554 -0.524 1.00 0.00 H new ATOM 639 N PRO A 46 -0.132 3.980 1.025 1.00 0.00 N ATOM 640 CA PRO A 46 -1.391 3.501 1.603 1.00 0.00 C ATOM 641 C PRO A 46 -1.885 2.222 0.934 1.00 0.00 C ATOM 642 O PRO A 46 -1.680 2.016 -0.263 1.00 0.00 O ATOM 643 CB PRO A 46 -2.364 4.652 1.339 1.00 0.00 C ATOM 644 CG PRO A 46 -1.805 5.356 0.151 1.00 0.00 C ATOM 645 CD PRO A 46 -0.311 5.224 0.256 1.00 0.00 C ATOM 0 HA PRO A 46 -1.285 3.248 2.658 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -3.370 4.282 1.143 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -2.431 5.319 2.199 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -2.172 4.912 -0.774 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -2.104 6.404 0.142 1.00 0.00 H new ATOM 0 HD2 PRO A 46 0.157 5.160 -0.726 1.00 0.00 H new ATOM 0 HD3 PRO A 46 0.133 6.079 0.766 1.00 0.00 H new ATOM 653 N LEU A 47 -2.538 1.367 1.713 1.00 0.00 N ATOM 654 CA LEU A 47 -3.063 0.108 1.196 1.00 0.00 C ATOM 655 C LEU A 47 -4.516 0.262 0.759 1.00 0.00 C ATOM 656 O LEU A 47 -4.839 0.113 -0.420 1.00 0.00 O ATOM 657 CB LEU A 47 -2.951 -0.988 2.257 1.00 0.00 C ATOM 658 CG LEU A 47 -1.538 -1.487 2.562 1.00 0.00 C ATOM 659 CD1 LEU A 47 -0.687 -1.482 1.301 1.00 0.00 C ATOM 660 CD2 LEU A 47 -0.894 -0.635 3.646 1.00 0.00 C ATOM 0 H LEU A 47 -2.717 1.523 2.705 1.00 0.00 H new ATOM 0 HA LEU A 47 -2.470 -0.175 0.326 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -3.391 -0.616 3.182 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -3.554 -1.838 1.937 1.00 0.00 H new ATOM 0 HG LEU A 47 -1.606 -2.512 2.926 1.00 0.00 H new ATOM 0 HD11 LEU A 47 0.315 -1.840 1.537 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -1.139 -2.135 0.554 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -0.626 -0.468 0.907 1.00 0.00 H new ATOM 0 HD21 LEU A 47 0.111 -1.005 3.850 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -0.839 0.400 3.310 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -1.492 -0.690 4.555 1.00 0.00 H new