USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 216 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 Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 SER OG : rot 119:sc= 1.17 USER MOD Single : A 28 CYS SG : rot 180:sc= 0.0805 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 38 HIS : no HD1:sc= 0.547 K(o=0.55,f=-2.7!) USER MOD ----------------------------------------------------------------- ATOM 22 N PRO A 12 -9.915 -4.684 2.091 1.00 0.00 N ATOM 23 CA PRO A 12 -10.100 -6.127 1.917 1.00 0.00 C ATOM 24 C PRO A 12 -8.833 -6.915 2.318 1.00 0.00 C ATOM 25 O PRO A 12 -7.749 -6.327 2.422 1.00 0.00 O ATOM 26 CB PRO A 12 -10.453 -6.336 0.438 1.00 0.00 C ATOM 27 CG PRO A 12 -10.843 -4.948 -0.065 1.00 0.00 C ATOM 28 CD PRO A 12 -10.002 -4.020 0.804 1.00 0.00 C ATOM 0 HA PRO A 12 -10.893 -6.502 2.565 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.606 -6.736 -0.119 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.273 -7.044 0.323 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.617 -4.824 -1.124 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.910 -4.759 0.057 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.013 -3.865 0.373 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.467 -3.038 0.897 1.00 0.00 H new ATOM 36 N PRO A 13 -8.914 -8.244 2.514 1.00 0.00 N ATOM 37 CA PRO A 13 -7.734 -9.046 2.807 1.00 0.00 C ATOM 38 C PRO A 13 -6.774 -9.061 1.618 1.00 0.00 C ATOM 39 O PRO A 13 -7.158 -8.988 0.445 1.00 0.00 O ATOM 40 CB PRO A 13 -8.254 -10.435 3.182 1.00 0.00 C ATOM 41 CG PRO A 13 -9.553 -10.529 2.387 1.00 0.00 C ATOM 42 CD PRO A 13 -10.088 -9.095 2.411 1.00 0.00 C ATOM 0 HA PRO A 13 -7.149 -8.635 3.630 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -7.551 -11.220 2.904 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -8.427 -10.527 4.254 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -9.377 -10.875 1.369 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -10.254 -11.227 2.844 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -10.656 -8.873 1.507 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -10.760 -8.941 3.255 1.00 0.00 H new ATOM 50 N GLY A 14 -5.492 -9.116 1.960 1.00 0.00 N ATOM 51 CA GLY A 14 -4.377 -8.977 1.031 1.00 0.00 C ATOM 52 C GLY A 14 -4.246 -7.599 0.363 1.00 0.00 C ATOM 53 O GLY A 14 -3.610 -7.510 -0.685 1.00 0.00 O ATOM 0 H GLY A 14 -5.190 -9.263 2.923 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -3.452 -9.193 1.565 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -4.479 -9.732 0.251 1.00 0.00 H new ATOM 57 N GLN A 15 -4.812 -6.528 0.936 1.00 0.00 N ATOM 58 CA GLN A 15 -4.710 -5.140 0.487 1.00 0.00 C ATOM 59 C GLN A 15 -4.366 -4.231 1.674 1.00 0.00 C ATOM 60 O GLN A 15 -4.922 -4.365 2.766 1.00 0.00 O ATOM 61 CB GLN A 15 -6.009 -4.697 -0.207 1.00 0.00 C ATOM 62 CG GLN A 15 -5.901 -4.932 -1.720 1.00 0.00 C ATOM 63 CD GLN A 15 -7.258 -5.086 -2.377 1.00 0.00 C ATOM 64 OE1 GLN A 15 -7.783 -4.199 -3.038 1.00 0.00 O ATOM 65 NE2 GLN A 15 -7.856 -6.245 -2.230 1.00 0.00 N ATOM 0 H GLN A 15 -5.386 -6.617 1.774 1.00 0.00 H new ATOM 0 HA GLN A 15 -3.907 -5.060 -0.246 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -6.855 -5.254 0.197 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -6.197 -3.642 -0.007 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -5.371 -4.097 -2.178 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -5.307 -5.827 -1.905 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -7.414 -6.980 -1.678 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -8.762 -6.410 -2.667 1.00 0.00 H new ATOM 74 N PHE A 16 -3.436 -3.309 1.452 1.00 0.00 N ATOM 75 CA PHE A 16 -3.047 -2.235 2.394 1.00 0.00 C ATOM 76 C PHE A 16 -3.021 -0.845 1.726 1.00 0.00 C ATOM 77 O PHE A 16 -3.007 -0.754 0.498 1.00 0.00 O ATOM 78 CB PHE A 16 -1.675 -2.564 3.016 1.00 0.00 C ATOM 79 CG PHE A 16 -0.502 -2.213 2.121 1.00 0.00 C ATOM 80 CD1 PHE A 16 -0.236 -2.999 0.993 1.00 0.00 C ATOM 81 CD2 PHE A 16 0.270 -1.059 2.355 1.00 0.00 C ATOM 82 CE1 PHE A 16 0.780 -2.644 0.098 1.00 0.00 C ATOM 83 CE2 PHE A 16 1.269 -0.678 1.441 1.00 0.00 C ATOM 84 CZ PHE A 16 1.525 -1.477 0.309 1.00 0.00 C ATOM 0 H PHE A 16 -2.905 -3.277 0.582 1.00 0.00 H new ATOM 0 HA PHE A 16 -3.804 -2.191 3.177 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -1.575 -2.027 3.959 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -1.637 -3.628 3.250 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -0.821 -3.889 0.812 1.00 0.00 H new ATOM 0 HD2 PHE A 16 0.095 -0.464 3.239 1.00 0.00 H new ATOM 0 HE1 PHE A 16 0.990 -3.271 -0.756 1.00 0.00 H new ATOM 0 HE2 PHE A 16 1.838 0.225 1.606 1.00 0.00 H new ATOM 0 HZ PHE A 16 2.293 -1.190 -0.394 1.00 0.00 H new ATOM 94 N ARG A 17 -2.964 0.247 2.506 1.00 0.00 N ATOM 95 CA ARG A 17 -2.774 1.623 2.003 1.00 0.00 C ATOM 96 C ARG A 17 -1.389 2.200 2.306 1.00 0.00 C ATOM 97 O ARG A 17 -0.799 1.936 3.355 1.00 0.00 O ATOM 98 CB ARG A 17 -3.909 2.538 2.483 1.00 0.00 C ATOM 99 CG ARG A 17 -3.982 2.773 4.005 1.00 0.00 C ATOM 100 CD ARG A 17 -5.157 3.686 4.397 1.00 0.00 C ATOM 101 NE ARG A 17 -6.466 3.136 3.988 1.00 0.00 N ATOM 102 CZ ARG A 17 -7.160 2.160 4.541 1.00 0.00 C ATOM 103 NH1 ARG A 17 -6.801 1.568 5.643 1.00 0.00 N ATOM 104 NH2 ARG A 17 -8.255 1.744 3.983 1.00 0.00 N ATOM 0 H ARG A 17 -3.050 0.201 3.521 1.00 0.00 H new ATOM 0 HA ARG A 17 -2.821 1.570 0.915 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -3.805 3.504 1.990 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -4.857 2.113 2.154 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -4.083 1.815 4.514 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -3.048 3.219 4.347 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -5.151 3.836 5.477 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -5.020 4.665 3.939 1.00 0.00 H new ATOM 0 HE ARG A 17 -6.890 3.569 3.168 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -5.946 1.854 6.121 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -7.374 0.818 6.029 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -8.580 2.172 3.116 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -8.791 0.989 4.411 1.00 0.00 H new ATOM 118 N CYS A 18 -0.889 2.994 1.362 1.00 0.00 N ATOM 119 CA CYS A 18 0.480 3.507 1.314 1.00 0.00 C ATOM 120 C CYS A 18 0.694 4.798 2.119 1.00 0.00 C ATOM 121 O CYS A 18 1.087 4.773 3.286 1.00 0.00 O ATOM 122 CB CYS A 18 0.854 3.697 -0.164 1.00 0.00 C ATOM 123 SG CYS A 18 1.491 2.205 -0.941 1.00 0.00 S ATOM 0 H CYS A 18 -1.452 3.312 0.573 1.00 0.00 H new ATOM 0 HA CYS A 18 1.135 2.780 1.794 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.025 4.036 -0.712 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.602 4.486 -0.243 1.00 0.00 H new ATOM 128 N SER A 19 0.460 5.928 1.452 1.00 0.00 N ATOM 129 CA SER A 19 0.968 7.266 1.814 1.00 0.00 C ATOM 130 C SER A 19 -0.140 8.273 2.119 1.00 0.00 C ATOM 131 O SER A 19 -0.017 9.482 1.921 1.00 0.00 O ATOM 132 CB SER A 19 1.962 7.771 0.757 1.00 0.00 C ATOM 133 OG SER A 19 3.038 6.858 0.620 1.00 0.00 O ATOM 0 H SER A 19 -0.112 5.945 0.608 1.00 0.00 H new ATOM 0 HA SER A 19 1.509 7.162 2.754 1.00 0.00 H new ATOM 0 HB2 SER A 19 1.455 7.893 -0.200 1.00 0.00 H new ATOM 0 HB3 SER A 19 2.342 8.752 1.044 1.00 0.00 H new ATOM 0 HG SER A 19 3.058 6.511 -0.296 1.00 0.00 H new ATOM 139 N GLU A 20 -1.232 7.734 2.645 1.00 0.00 N ATOM 140 CA GLU A 20 -2.412 8.438 3.145 1.00 0.00 C ATOM 141 C GLU A 20 -2.931 7.772 4.446 1.00 0.00 C ATOM 142 O GLU A 20 -3.152 6.555 4.455 1.00 0.00 O ATOM 143 CB GLU A 20 -3.460 8.467 2.026 1.00 0.00 C ATOM 144 CG GLU A 20 -4.683 9.328 2.367 1.00 0.00 C ATOM 145 CD GLU A 20 -5.564 9.578 1.123 1.00 0.00 C ATOM 146 OE1 GLU A 20 -6.009 8.605 0.467 1.00 0.00 O ATOM 147 OE2 GLU A 20 -5.810 10.763 0.783 1.00 0.00 O ATOM 0 H GLU A 20 -1.326 6.723 2.742 1.00 0.00 H new ATOM 0 HA GLU A 20 -2.169 9.466 3.413 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -2.999 8.847 1.114 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -3.787 7.449 1.817 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -5.273 8.834 3.139 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -4.354 10.282 2.779 1.00 0.00 H new ATOM 154 N PRO A 21 -3.077 8.521 5.561 1.00 0.00 N ATOM 155 CA PRO A 21 -3.456 7.981 6.874 1.00 0.00 C ATOM 156 C PRO A 21 -4.927 7.512 6.949 1.00 0.00 C ATOM 157 O PRO A 21 -5.734 7.849 6.074 1.00 0.00 O ATOM 158 CB PRO A 21 -3.182 9.129 7.860 1.00 0.00 C ATOM 159 CG PRO A 21 -3.376 10.384 7.015 1.00 0.00 C ATOM 160 CD PRO A 21 -2.824 9.952 5.663 1.00 0.00 C ATOM 0 HA PRO A 21 -2.884 7.081 7.100 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -3.870 9.104 8.705 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -2.173 9.074 8.269 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -4.425 10.674 6.952 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -2.833 11.237 7.422 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -3.312 10.493 4.852 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -1.757 10.165 5.592 1.00 0.00 H new ATOM 224 N GLU A 27 -7.700 4.665 -1.705 1.00 0.00 N ATOM 225 CA GLU A 27 -7.346 3.529 -2.566 1.00 0.00 C ATOM 226 C GLU A 27 -6.043 2.888 -2.108 1.00 0.00 C ATOM 227 O GLU A 27 -4.929 3.378 -2.319 1.00 0.00 O ATOM 228 CB GLU A 27 -7.277 3.956 -4.044 1.00 0.00 C ATOM 229 CG GLU A 27 -8.634 4.348 -4.655 1.00 0.00 C ATOM 230 CD GLU A 27 -9.638 3.182 -4.806 1.00 0.00 C ATOM 231 OE1 GLU A 27 -9.268 1.993 -4.649 1.00 0.00 O ATOM 232 OE2 GLU A 27 -10.824 3.455 -5.118 1.00 0.00 O ATOM 0 HA GLU A 27 -8.132 2.779 -2.479 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -6.594 4.800 -4.134 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -6.852 3.139 -4.627 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -9.087 5.121 -4.034 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -8.461 4.789 -5.637 1.00 0.00 H new ATOM 239 N CYS A 28 -6.242 1.748 -1.462 1.00 0.00 N ATOM 240 CA CYS A 28 -5.284 0.715 -1.171 1.00 0.00 C ATOM 241 C CYS A 28 -4.631 0.111 -2.435 1.00 0.00 C ATOM 242 O CYS A 28 -4.973 0.433 -3.578 1.00 0.00 O ATOM 243 CB CYS A 28 -6.098 -0.349 -0.442 1.00 0.00 C ATOM 244 SG CYS A 28 -7.000 0.202 1.033 1.00 0.00 S ATOM 0 H CYS A 28 -7.165 1.511 -1.099 1.00 0.00 H new ATOM 0 HA CYS A 28 -4.451 1.112 -0.590 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -6.816 -0.772 -1.145 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -5.425 -1.155 -0.150 1.00 0.00 H new ATOM 0 HG CYS A 28 -7.647 -0.802 1.547 1.00 0.00 H new ATOM 249 N TYR A 29 -3.727 -0.836 -2.207 1.00 0.00 N ATOM 250 CA TYR A 29 -2.992 -1.625 -3.195 1.00 0.00 C ATOM 251 C TYR A 29 -2.790 -3.048 -2.644 1.00 0.00 C ATOM 252 O TYR A 29 -2.847 -3.235 -1.422 1.00 0.00 O ATOM 253 CB TYR A 29 -1.625 -0.960 -3.468 1.00 0.00 C ATOM 254 CG TYR A 29 -1.639 0.478 -3.970 1.00 0.00 C ATOM 255 CD1 TYR A 29 -1.797 0.766 -5.343 1.00 0.00 C ATOM 256 CD2 TYR A 29 -1.445 1.535 -3.057 1.00 0.00 C ATOM 257 CE1 TYR A 29 -1.785 2.100 -5.793 1.00 0.00 C ATOM 258 CE2 TYR A 29 -1.436 2.871 -3.503 1.00 0.00 C ATOM 259 CZ TYR A 29 -1.609 3.158 -4.875 1.00 0.00 C ATOM 260 OH TYR A 29 -1.596 4.444 -5.321 1.00 0.00 O ATOM 0 H TYR A 29 -3.468 -1.093 -1.255 1.00 0.00 H new ATOM 0 HA TYR A 29 -3.552 -1.675 -4.129 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -1.044 -0.990 -2.546 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -1.093 -1.568 -4.200 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -1.927 -0.040 -6.050 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -1.302 1.319 -2.009 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -1.911 2.315 -6.844 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -1.297 3.676 -2.796 1.00 0.00 H new ATOM 0 HH TYR A 29 -1.466 5.052 -4.563 1.00 0.00 H new ATOM 270 N PRO A 30 -2.567 -4.074 -3.489 1.00 0.00 N ATOM 271 CA PRO A 30 -2.303 -5.425 -2.999 1.00 0.00 C ATOM 272 C PRO A 30 -1.060 -5.484 -2.108 1.00 0.00 C ATOM 273 O PRO A 30 -0.076 -4.795 -2.356 1.00 0.00 O ATOM 274 CB PRO A 30 -2.110 -6.297 -4.241 1.00 0.00 C ATOM 275 CG PRO A 30 -2.733 -5.485 -5.378 1.00 0.00 C ATOM 276 CD PRO A 30 -2.502 -4.040 -4.943 1.00 0.00 C ATOM 0 HA PRO A 30 -3.132 -5.771 -2.381 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -1.054 -6.495 -4.427 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -2.601 -7.264 -4.128 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -2.255 -5.699 -6.334 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -3.794 -5.705 -5.496 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -1.535 -3.673 -5.287 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -3.261 -3.376 -5.357 1.00 0.00 H new ATOM 284 N GLN A 31 -1.045 -6.390 -1.136 1.00 0.00 N ATOM 285 CA GLN A 31 0.157 -6.750 -0.367 1.00 0.00 C ATOM 286 C GLN A 31 1.115 -7.657 -1.161 1.00 0.00 C ATOM 287 O GLN A 31 2.212 -7.975 -0.708 1.00 0.00 O ATOM 288 CB GLN A 31 -0.246 -7.430 0.954 1.00 0.00 C ATOM 289 CG GLN A 31 -1.057 -6.524 1.897 1.00 0.00 C ATOM 290 CD GLN A 31 -1.570 -7.255 3.141 1.00 0.00 C ATOM 291 OE1 GLN A 31 -0.992 -8.216 3.633 1.00 0.00 O ATOM 292 NE2 GLN A 31 -2.682 -6.832 3.708 1.00 0.00 N ATOM 0 H GLN A 31 -1.877 -6.907 -0.850 1.00 0.00 H new ATOM 0 HA GLN A 31 0.694 -5.825 -0.155 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -0.832 -8.321 0.729 1.00 0.00 H new ATOM 0 HB3 GLN A 31 0.655 -7.762 1.470 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -0.435 -5.684 2.207 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -1.905 -6.109 1.352 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -3.182 -6.033 3.317 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -3.043 -7.303 4.538 1.00 0.00 H new ATOM 301 N ASP A 32 0.744 -8.021 -2.387 1.00 0.00 N ATOM 302 CA ASP A 32 1.682 -8.444 -3.423 1.00 0.00 C ATOM 303 C ASP A 32 2.668 -7.329 -3.779 1.00 0.00 C ATOM 304 O ASP A 32 3.851 -7.556 -4.026 1.00 0.00 O ATOM 305 CB ASP A 32 0.865 -8.844 -4.655 1.00 0.00 C ATOM 306 CG ASP A 32 1.654 -9.748 -5.615 1.00 0.00 C ATOM 307 OD1 ASP A 32 2.014 -10.884 -5.221 1.00 0.00 O ATOM 308 OD2 ASP A 32 1.890 -9.337 -6.776 1.00 0.00 O ATOM 0 H ASP A 32 -0.229 -8.030 -2.692 1.00 0.00 H new ATOM 0 HA ASP A 32 2.272 -9.285 -3.059 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -0.040 -9.361 -4.335 1.00 0.00 H new ATOM 0 HB3 ASP A 32 0.548 -7.945 -5.185 1.00 0.00 H new ATOM 313 N TRP A 33 2.153 -6.103 -3.720 1.00 0.00 N ATOM 314 CA TRP A 33 2.848 -4.828 -3.808 1.00 0.00 C ATOM 315 C TRP A 33 3.234 -4.287 -2.432 1.00 0.00 C ATOM 316 O TRP A 33 3.129 -3.098 -2.144 1.00 0.00 O ATOM 317 CB TRP A 33 2.053 -3.801 -4.617 1.00 0.00 C ATOM 318 CG TRP A 33 1.497 -4.142 -5.973 1.00 0.00 C ATOM 319 CD1 TRP A 33 1.525 -5.342 -6.603 1.00 0.00 C ATOM 320 CD2 TRP A 33 0.784 -3.243 -6.879 1.00 0.00 C ATOM 321 NE1 TRP A 33 0.818 -5.266 -7.788 1.00 0.00 N ATOM 322 CE2 TRP A 33 0.319 -3.999 -7.997 1.00 0.00 C ATOM 323 CE3 TRP A 33 0.478 -1.863 -6.865 1.00 0.00 C ATOM 324 CZ2 TRP A 33 -0.464 -3.436 -9.015 1.00 0.00 C ATOM 325 CZ3 TRP A 33 -0.284 -1.281 -7.898 1.00 0.00 C ATOM 326 CH2 TRP A 33 -0.778 -2.067 -8.954 1.00 0.00 C ATOM 0 H TRP A 33 1.149 -5.969 -3.599 1.00 0.00 H new ATOM 0 HA TRP A 33 3.777 -5.014 -4.347 1.00 0.00 H new ATOM 0 HB2 TRP A 33 1.213 -3.488 -3.997 1.00 0.00 H new ATOM 0 HB3 TRP A 33 2.696 -2.930 -4.746 1.00 0.00 H new ATOM 0 HD1 TRP A 33 2.025 -6.225 -6.234 1.00 0.00 H new ATOM 0 HE1 TRP A 33 0.683 -6.049 -8.427 1.00 0.00 H new ATOM 0 HE3 TRP A 33 0.833 -1.247 -6.052 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 -0.820 -4.045 -9.833 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 -0.490 -0.221 -7.878 1.00 0.00 H new ATOM 0 HH2 TRP A 33 -1.398 -1.620 -9.717 1.00 0.00 H new ATOM 337 N LEU A 34 3.707 -5.201 -1.596 1.00 0.00 N ATOM 338 CA LEU A 34 4.426 -4.990 -0.345 1.00 0.00 C ATOM 339 C LEU A 34 5.665 -5.909 -0.355 1.00 0.00 C ATOM 340 O LEU A 34 5.547 -7.131 -0.254 1.00 0.00 O ATOM 341 CB LEU A 34 3.455 -5.250 0.825 1.00 0.00 C ATOM 342 CG LEU A 34 4.001 -4.810 2.192 1.00 0.00 C ATOM 343 CD1 LEU A 34 3.942 -3.294 2.366 1.00 0.00 C ATOM 344 CD2 LEU A 34 3.170 -5.435 3.315 1.00 0.00 C ATOM 0 H LEU A 34 3.588 -6.195 -1.792 1.00 0.00 H new ATOM 0 HA LEU A 34 4.785 -3.968 -0.226 1.00 0.00 H new ATOM 0 HB2 LEU A 34 2.519 -4.726 0.632 1.00 0.00 H new ATOM 0 HB3 LEU A 34 3.222 -6.314 0.862 1.00 0.00 H new ATOM 0 HG LEU A 34 5.039 -5.140 2.239 1.00 0.00 H new ATOM 0 HD11 LEU A 34 4.337 -3.025 3.345 1.00 0.00 H new ATOM 0 HD12 LEU A 34 4.539 -2.815 1.590 1.00 0.00 H new ATOM 0 HD13 LEU A 34 2.908 -2.959 2.287 1.00 0.00 H new ATOM 0 HD21 LEU A 34 3.565 -5.117 4.280 1.00 0.00 H new ATOM 0 HD22 LEU A 34 2.133 -5.112 3.223 1.00 0.00 H new ATOM 0 HD23 LEU A 34 3.220 -6.521 3.243 1.00 0.00 H new ATOM 356 N CYS A 35 6.844 -5.318 -0.559 1.00 0.00 N ATOM 357 CA CYS A 35 8.101 -5.940 -0.958 1.00 0.00 C ATOM 358 C CYS A 35 7.942 -6.799 -2.222 1.00 0.00 C ATOM 359 O CYS A 35 8.072 -8.027 -2.214 1.00 0.00 O ATOM 360 CB CYS A 35 8.699 -6.616 0.253 1.00 0.00 C ATOM 361 SG CYS A 35 10.276 -7.466 0.081 1.00 0.00 S ATOM 0 H CYS A 35 6.949 -4.311 -0.439 1.00 0.00 H new ATOM 0 HA CYS A 35 8.830 -5.197 -1.282 1.00 0.00 H new ATOM 0 HB2 CYS A 35 8.815 -5.860 1.030 1.00 0.00 H new ATOM 0 HB3 CYS A 35 7.972 -7.341 0.619 1.00 0.00 H new ATOM 366 N ASP A 36 7.646 -6.123 -3.334 1.00 0.00 N ATOM 367 CA ASP A 36 7.642 -6.730 -4.674 1.00 0.00 C ATOM 368 C ASP A 36 9.062 -6.790 -5.275 1.00 0.00 C ATOM 369 O ASP A 36 9.301 -7.473 -6.274 1.00 0.00 O ATOM 370 CB ASP A 36 6.697 -5.935 -5.588 1.00 0.00 C ATOM 371 CG ASP A 36 6.464 -6.617 -6.950 1.00 0.00 C ATOM 372 OD1 ASP A 36 6.083 -7.812 -6.986 1.00 0.00 O ATOM 373 OD2 ASP A 36 6.631 -5.948 -7.999 1.00 0.00 O ATOM 0 H ASP A 36 7.400 -5.133 -3.334 1.00 0.00 H new ATOM 0 HA ASP A 36 7.287 -7.757 -4.589 1.00 0.00 H new ATOM 0 HB2 ASP A 36 5.739 -5.803 -5.085 1.00 0.00 H new ATOM 0 HB3 ASP A 36 7.110 -4.940 -5.752 1.00 0.00 H new ATOM 378 N GLY A 37 10.014 -6.065 -4.673 1.00 0.00 N ATOM 379 CA GLY A 37 11.340 -5.787 -5.237 1.00 0.00 C ATOM 380 C GLY A 37 11.381 -4.558 -6.156 1.00 0.00 C ATOM 381 O GLY A 37 12.376 -4.295 -6.838 1.00 0.00 O ATOM 0 H GLY A 37 9.878 -5.644 -3.754 1.00 0.00 H new ATOM 0 HA2 GLY A 37 12.048 -5.642 -4.421 1.00 0.00 H new ATOM 0 HA3 GLY A 37 11.675 -6.659 -5.798 1.00 0.00 H new ATOM 385 N HIS A 38 10.257 -3.848 -6.196 1.00 0.00 N ATOM 386 CA HIS A 38 9.895 -2.701 -7.012 1.00 0.00 C ATOM 387 C HIS A 38 8.936 -1.796 -6.208 1.00 0.00 C ATOM 388 O HIS A 38 7.923 -2.316 -5.734 1.00 0.00 O ATOM 389 CB HIS A 38 9.229 -3.272 -8.269 1.00 0.00 C ATOM 390 CG HIS A 38 8.395 -2.273 -9.025 1.00 0.00 C ATOM 391 ND1 HIS A 38 8.836 -1.278 -9.879 1.00 0.00 N ATOM 392 CD2 HIS A 38 7.067 -2.082 -8.793 1.00 0.00 C ATOM 393 CE1 HIS A 38 7.777 -0.477 -10.136 1.00 0.00 C ATOM 394 NE2 HIS A 38 6.687 -0.963 -9.504 1.00 0.00 N ATOM 0 H HIS A 38 9.485 -4.098 -5.578 1.00 0.00 H new ATOM 0 HA HIS A 38 10.753 -2.089 -7.291 1.00 0.00 H new ATOM 0 HB2 HIS A 38 10.001 -3.662 -8.932 1.00 0.00 H new ATOM 0 HB3 HIS A 38 8.599 -4.114 -7.984 1.00 0.00 H new ATOM 0 HD2 HIS A 38 6.431 -2.692 -8.169 1.00 0.00 H new ATOM 0 HE1 HIS A 38 7.799 0.411 -10.750 1.00 0.00 H new ATOM 0 HE2 HIS A 38 5.746 -0.571 -9.545 1.00 0.00 H new ATOM 403 N PRO A 39 9.221 -0.491 -6.018 1.00 0.00 N ATOM 404 CA PRO A 39 8.347 0.399 -5.258 1.00 0.00 C ATOM 405 C PRO A 39 7.078 0.756 -6.028 1.00 0.00 C ATOM 406 O PRO A 39 7.100 0.869 -7.253 1.00 0.00 O ATOM 407 CB PRO A 39 9.126 1.679 -5.010 1.00 0.00 C ATOM 408 CG PRO A 39 10.339 1.633 -5.943 1.00 0.00 C ATOM 409 CD PRO A 39 10.326 0.247 -6.598 1.00 0.00 C ATOM 0 HA PRO A 39 8.048 -0.101 -4.337 1.00 0.00 H new ATOM 0 HB2 PRO A 39 8.510 2.555 -5.216 1.00 0.00 H new ATOM 0 HB3 PRO A 39 9.439 1.748 -3.968 1.00 0.00 H new ATOM 0 HG2 PRO A 39 10.281 2.419 -6.696 1.00 0.00 H new ATOM 0 HG3 PRO A 39 11.263 1.792 -5.387 1.00 0.00 H new ATOM 0 HD2 PRO A 39 10.206 0.333 -7.678 1.00 0.00 H new ATOM 0 HD3 PRO A 39 11.269 -0.271 -6.422 1.00 0.00 H new ATOM 417 N ASP A 40 6.010 1.088 -5.310 1.00 0.00 N ATOM 418 CA ASP A 40 4.769 1.614 -5.891 1.00 0.00 C ATOM 419 C ASP A 40 4.114 2.666 -4.987 1.00 0.00 C ATOM 420 O ASP A 40 3.075 3.218 -5.355 1.00 0.00 O ATOM 421 CB ASP A 40 3.769 0.473 -6.166 1.00 0.00 C ATOM 422 CG ASP A 40 4.159 -0.421 -7.355 1.00 0.00 C ATOM 423 OD1 ASP A 40 4.277 0.090 -8.498 1.00 0.00 O ATOM 424 OD2 ASP A 40 4.300 -1.652 -7.171 1.00 0.00 O ATOM 0 H ASP A 40 5.977 1.000 -4.294 1.00 0.00 H new ATOM 0 HA ASP A 40 5.037 2.095 -6.832 1.00 0.00 H new ATOM 0 HB2 ASP A 40 3.682 -0.145 -5.272 1.00 0.00 H new ATOM 0 HB3 ASP A 40 2.785 0.902 -6.354 1.00 0.00 H new ATOM 429 N CYS A 41 4.681 2.962 -3.804 1.00 0.00 N ATOM 430 CA CYS A 41 3.888 3.589 -2.726 1.00 0.00 C ATOM 431 C CYS A 41 3.562 5.088 -2.879 1.00 0.00 C ATOM 432 O CYS A 41 3.184 5.769 -1.928 1.00 0.00 O ATOM 433 CB CYS A 41 4.439 3.246 -1.344 1.00 0.00 C ATOM 434 SG CYS A 41 3.409 2.193 -0.260 1.00 0.00 S ATOM 0 H CYS A 41 5.658 2.784 -3.571 1.00 0.00 H new ATOM 0 HA CYS A 41 2.907 3.127 -2.835 1.00 0.00 H new ATOM 0 HB2 CYS A 41 5.400 2.750 -1.479 1.00 0.00 H new ATOM 0 HB3 CYS A 41 4.633 4.181 -0.818 1.00 0.00 H new ATOM 439 N ASP A 42 3.861 5.624 -4.054 1.00 0.00 N ATOM 440 CA ASP A 42 4.217 7.014 -4.390 1.00 0.00 C ATOM 441 C ASP A 42 5.336 7.650 -3.532 1.00 0.00 C ATOM 442 O ASP A 42 5.811 8.752 -3.805 1.00 0.00 O ATOM 443 CB ASP A 42 2.945 7.870 -4.510 1.00 0.00 C ATOM 444 CG ASP A 42 3.187 9.210 -5.226 1.00 0.00 C ATOM 445 OD1 ASP A 42 3.617 9.199 -6.406 1.00 0.00 O ATOM 446 OD2 ASP A 42 2.897 10.280 -4.636 1.00 0.00 O ATOM 0 H ASP A 42 3.863 5.041 -4.891 1.00 0.00 H new ATOM 0 HA ASP A 42 4.696 6.980 -5.368 1.00 0.00 H new ATOM 0 HB2 ASP A 42 2.185 7.307 -5.052 1.00 0.00 H new ATOM 0 HB3 ASP A 42 2.549 8.063 -3.513 1.00 0.00 H new ATOM 451 N ASP A 43 5.841 6.887 -2.565 1.00 0.00 N ATOM 452 CA ASP A 43 7.096 7.070 -1.841 1.00 0.00 C ATOM 453 C ASP A 43 7.996 5.828 -1.881 1.00 0.00 C ATOM 454 O ASP A 43 9.119 5.833 -1.379 1.00 0.00 O ATOM 455 CB ASP A 43 6.807 7.529 -0.409 1.00 0.00 C ATOM 456 CG ASP A 43 7.812 8.545 0.176 1.00 0.00 C ATOM 457 OD1 ASP A 43 8.771 8.977 -0.512 1.00 0.00 O ATOM 458 OD2 ASP A 43 7.612 8.961 1.343 1.00 0.00 O ATOM 0 H ASP A 43 5.342 6.058 -2.242 1.00 0.00 H new ATOM 0 HA ASP A 43 7.663 7.850 -2.349 1.00 0.00 H new ATOM 0 HB2 ASP A 43 5.811 7.971 -0.381 1.00 0.00 H new ATOM 0 HB3 ASP A 43 6.784 6.652 0.238 1.00 0.00 H new ATOM 463 N GLY A 44 7.496 4.745 -2.482 1.00 0.00 N ATOM 464 CA GLY A 44 8.177 3.443 -2.449 1.00 0.00 C ATOM 465 C GLY A 44 8.232 2.788 -1.077 1.00 0.00 C ATOM 466 O GLY A 44 8.981 1.838 -0.877 1.00 0.00 O ATOM 0 H GLY A 44 6.618 4.742 -3.000 1.00 0.00 H new ATOM 0 HA2 GLY A 44 7.672 2.767 -3.139 1.00 0.00 H new ATOM 0 HA3 GLY A 44 9.195 3.572 -2.816 1.00 0.00 H new ATOM 470 N ARG A 45 7.411 3.258 -0.140 1.00 0.00 N ATOM 471 CA ARG A 45 7.338 2.773 1.248 1.00 0.00 C ATOM 472 C ARG A 45 6.606 1.442 1.372 1.00 0.00 C ATOM 473 O ARG A 45 6.398 0.947 2.478 1.00 0.00 O ATOM 474 CB ARG A 45 6.832 3.864 2.216 1.00 0.00 C ATOM 475 CG ARG A 45 5.394 4.351 1.976 1.00 0.00 C ATOM 476 CD ARG A 45 4.881 5.224 3.128 1.00 0.00 C ATOM 477 NE ARG A 45 4.526 4.410 4.307 1.00 0.00 N ATOM 478 CZ ARG A 45 4.328 4.828 5.545 1.00 0.00 C ATOM 479 NH1 ARG A 45 4.442 6.083 5.883 1.00 0.00 N ATOM 480 NH2 ARG A 45 4.010 3.982 6.482 1.00 0.00 N ATOM 0 H ARG A 45 6.752 4.014 -0.327 1.00 0.00 H new ATOM 0 HA ARG A 45 8.358 2.554 1.563 1.00 0.00 H new ATOM 0 HB2 ARG A 45 6.902 3.481 3.234 1.00 0.00 H new ATOM 0 HB3 ARG A 45 7.502 4.721 2.151 1.00 0.00 H new ATOM 0 HG2 ARG A 45 5.354 4.918 1.046 1.00 0.00 H new ATOM 0 HG3 ARG A 45 4.736 3.491 1.853 1.00 0.00 H new ATOM 0 HD2 ARG A 45 5.645 5.951 3.403 1.00 0.00 H new ATOM 0 HD3 ARG A 45 4.009 5.788 2.798 1.00 0.00 H new ATOM 0 HE ARG A 45 4.421 3.408 4.148 1.00 0.00 H new ATOM 0 HH11 ARG A 45 4.692 6.780 5.181 1.00 0.00 H new ATOM 0 HH12 ARG A 45 4.281 6.368 6.849 1.00 0.00 H new ATOM 0 HH21 ARG A 45 3.912 2.991 6.262 1.00 0.00 H new ATOM 0 HH22 ARG A 45 3.858 4.310 7.436 1.00 0.00 H new ATOM 494 N ASP A 46 6.261 0.839 0.235 1.00 0.00 N ATOM 495 CA ASP A 46 5.859 -0.543 0.148 1.00 0.00 C ATOM 496 C ASP A 46 7.060 -1.477 0.188 1.00 0.00 C ATOM 497 O ASP A 46 6.975 -2.614 0.654 1.00 0.00 O ATOM 498 CB ASP A 46 5.093 -0.803 -1.145 1.00 0.00 C ATOM 499 CG ASP A 46 5.871 -0.451 -2.415 1.00 0.00 C ATOM 500 OD1 ASP A 46 6.314 0.719 -2.545 1.00 0.00 O ATOM 501 OD2 ASP A 46 6.020 -1.333 -3.285 1.00 0.00 O ATOM 0 H ASP A 46 6.257 1.318 -0.665 1.00 0.00 H new ATOM 0 HA ASP A 46 5.220 -0.740 1.008 1.00 0.00 H new ATOM 0 HB2 ASP A 46 4.813 -1.856 -1.183 1.00 0.00 H new ATOM 0 HB3 ASP A 46 4.167 -0.228 -1.128 1.00 0.00 H new ATOM 506 N GLU A 47 8.189 -0.985 -0.310 1.00 0.00 N ATOM 507 CA GLU A 47 9.433 -1.732 -0.309 1.00 0.00 C ATOM 508 C GLU A 47 10.132 -1.706 1.047 1.00 0.00 C ATOM 509 O GLU A 47 10.826 -2.650 1.431 1.00 0.00 O ATOM 510 CB GLU A 47 10.369 -1.123 -1.346 1.00 0.00 C ATOM 511 CG GLU A 47 9.885 -1.431 -2.752 1.00 0.00 C ATOM 512 CD GLU A 47 10.381 -2.817 -3.173 1.00 0.00 C ATOM 513 OE1 GLU A 47 11.573 -2.945 -3.542 1.00 0.00 O ATOM 514 OE2 GLU A 47 9.587 -3.784 -3.114 1.00 0.00 O ATOM 0 H GLU A 47 8.263 -0.056 -0.725 1.00 0.00 H new ATOM 0 HA GLU A 47 9.193 -2.770 -0.540 1.00 0.00 H new ATOM 0 HB2 GLU A 47 10.425 -0.044 -1.203 1.00 0.00 H new ATOM 0 HB3 GLU A 47 11.377 -1.515 -1.209 1.00 0.00 H new ATOM 0 HG2 GLU A 47 8.796 -1.397 -2.788 1.00 0.00 H new ATOM 0 HG3 GLU A 47 10.251 -0.676 -3.447 1.00 0.00 H new ATOM 521 N TRP A 48 9.973 -0.583 1.745 1.00 0.00 N ATOM 522 CA TRP A 48 10.807 -0.174 2.867 1.00 0.00 C ATOM 523 C TRP A 48 10.727 -1.143 4.038 1.00 0.00 C ATOM 524 O TRP A 48 9.716 -1.284 4.731 1.00 0.00 O ATOM 525 CB TRP A 48 10.482 1.232 3.347 1.00 0.00 C ATOM 526 CG TRP A 48 10.696 2.380 2.415 1.00 0.00 C ATOM 527 CD1 TRP A 48 11.093 2.357 1.122 1.00 0.00 C ATOM 528 CD2 TRP A 48 10.434 3.771 2.726 1.00 0.00 C ATOM 529 NE1 TRP A 48 10.996 3.633 0.590 1.00 0.00 N ATOM 530 CE2 TRP A 48 10.623 4.556 1.553 1.00 0.00 C ATOM 531 CE3 TRP A 48 10.004 4.417 3.898 1.00 0.00 C ATOM 532 CZ2 TRP A 48 10.393 5.942 1.555 1.00 0.00 C ATOM 533 CZ3 TRP A 48 9.782 5.808 3.914 1.00 0.00 C ATOM 534 CH2 TRP A 48 9.977 6.568 2.744 1.00 0.00 C ATOM 0 H TRP A 48 9.234 0.088 1.536 1.00 0.00 H new ATOM 0 HA TRP A 48 11.828 -0.183 2.484 1.00 0.00 H new ATOM 0 HB2 TRP A 48 9.435 1.243 3.649 1.00 0.00 H new ATOM 0 HB3 TRP A 48 11.074 1.420 4.243 1.00 0.00 H new ATOM 0 HD1 TRP A 48 11.432 1.482 0.588 1.00 0.00 H new ATOM 0 HE1 TRP A 48 11.176 3.863 -0.387 1.00 0.00 H new ATOM 0 HE3 TRP A 48 9.842 3.840 4.797 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 10.534 6.520 0.654 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 9.462 6.292 4.825 1.00 0.00 H new ATOM 0 HH2 TRP A 48 9.807 7.634 2.760 1.00 0.00 H new ATOM 545 N GLY A 49 11.850 -1.814 4.225 1.00 0.00 N ATOM 546 CA GLY A 49 12.081 -2.803 5.270 1.00 0.00 C ATOM 547 C GLY A 49 11.388 -4.151 5.024 1.00 0.00 C ATOM 548 O GLY A 49 11.534 -5.053 5.850 1.00 0.00 O ATOM 0 H GLY A 49 12.665 -1.680 3.626 1.00 0.00 H new ATOM 0 HA2 GLY A 49 13.154 -2.971 5.365 1.00 0.00 H new ATOM 0 HA3 GLY A 49 11.736 -2.398 6.221 1.00 0.00 H new ATOM 552 N CYS A 50 10.654 -4.308 3.907 1.00 0.00 N ATOM 553 CA CYS A 50 9.922 -5.502 3.483 1.00 0.00 C ATOM 554 C CYS A 50 9.073 -6.199 4.581 1.00 0.00 C ATOM 555 O CYS A 50 8.805 -7.403 4.530 1.00 0.00 O ATOM 556 CB CYS A 50 10.983 -6.352 2.769 1.00 0.00 C ATOM 557 SG CYS A 50 10.583 -7.955 2.021 1.00 0.00 S ATOM 0 H CYS A 50 10.554 -3.548 3.235 1.00 0.00 H new ATOM 0 HA CYS A 50 9.101 -5.265 2.806 1.00 0.00 H new ATOM 0 HB2 CYS A 50 11.403 -5.731 1.977 1.00 0.00 H new ATOM 0 HB3 CYS A 50 11.780 -6.531 3.490 1.00 0.00 H new ATOM 562 N GLY A 51 8.610 -5.422 5.567 1.00 0.00 N ATOM 563 CA GLY A 51 7.784 -5.855 6.707 1.00 0.00 C ATOM 564 C GLY A 51 7.386 -4.701 7.625 1.00 0.00 C ATOM 565 O GLY A 51 7.981 -4.579 8.719 1.00 0.00 O ATOM 0 H GLY A 51 8.810 -4.422 5.596 1.00 0.00 H new ATOM 0 HA2 GLY A 51 6.884 -6.342 6.333 1.00 0.00 H new ATOM 0 HA3 GLY A 51 8.332 -6.599 7.284 1.00 0.00 H new