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 114:sc= 1.14 USER MOD Single : A 28 CYS SG : rot 180:sc= 0.057 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=-0.023) USER MOD Single : A 38 HIS : no HD1:sc= 0.83 K(o=0.83,f=-3.3!) USER MOD ----------------------------------------------------------------- ATOM 22 N PRO A 12 -9.971 -4.698 1.753 1.00 0.00 N ATOM 23 CA PRO A 12 -10.128 -6.141 1.570 1.00 0.00 C ATOM 24 C PRO A 12 -8.885 -6.916 2.062 1.00 0.00 C ATOM 25 O PRO A 12 -7.818 -6.316 2.246 1.00 0.00 O ATOM 26 CB PRO A 12 -10.370 -6.357 0.069 1.00 0.00 C ATOM 27 CG PRO A 12 -10.716 -4.972 -0.472 1.00 0.00 C ATOM 28 CD PRO A 12 -9.957 -4.036 0.461 1.00 0.00 C ATOM 0 HA PRO A 12 -10.962 -6.521 2.160 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.485 -6.763 -0.420 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.182 -7.064 -0.103 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.398 -4.853 -1.508 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.790 -4.785 -0.444 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.937 -3.873 0.112 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.436 -3.058 0.514 1.00 0.00 H new ATOM 36 N PRO A 13 -8.967 -8.246 2.251 1.00 0.00 N ATOM 37 CA PRO A 13 -7.804 -9.036 2.633 1.00 0.00 C ATOM 38 C PRO A 13 -6.766 -9.061 1.511 1.00 0.00 C ATOM 39 O PRO A 13 -7.072 -9.013 0.315 1.00 0.00 O ATOM 40 CB PRO A 13 -8.344 -10.424 2.987 1.00 0.00 C ATOM 41 CG PRO A 13 -9.576 -10.537 2.096 1.00 0.00 C ATOM 42 CD PRO A 13 -10.123 -9.108 2.064 1.00 0.00 C ATOM 0 HA PRO A 13 -7.277 -8.611 3.487 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -7.617 -11.208 2.775 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -8.599 -10.503 4.044 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -9.319 -10.891 1.098 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -10.305 -11.237 2.505 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -10.619 -8.899 1.116 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -10.860 -8.952 2.851 1.00 0.00 H new ATOM 50 N GLY A 14 -5.510 -9.100 1.938 1.00 0.00 N ATOM 51 CA GLY A 14 -4.336 -8.951 1.085 1.00 0.00 C ATOM 52 C GLY A 14 -4.211 -7.588 0.381 1.00 0.00 C ATOM 53 O GLY A 14 -3.550 -7.518 -0.655 1.00 0.00 O ATOM 0 H GLY A 14 -5.272 -9.241 2.920 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -3.444 -9.114 1.689 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -4.355 -9.734 0.327 1.00 0.00 H new ATOM 57 N GLN A 15 -4.819 -6.514 0.902 1.00 0.00 N ATOM 58 CA GLN A 15 -4.747 -5.142 0.401 1.00 0.00 C ATOM 59 C GLN A 15 -4.483 -4.168 1.560 1.00 0.00 C ATOM 60 O GLN A 15 -5.202 -4.158 2.561 1.00 0.00 O ATOM 61 CB GLN A 15 -6.023 -4.771 -0.370 1.00 0.00 C ATOM 62 CG GLN A 15 -5.811 -5.003 -1.872 1.00 0.00 C ATOM 63 CD GLN A 15 -7.121 -5.142 -2.621 1.00 0.00 C ATOM 64 OE1 GLN A 15 -7.594 -4.245 -3.307 1.00 0.00 O ATOM 65 NE2 GLN A 15 -7.735 -6.298 -2.523 1.00 0.00 N ATOM 0 H GLN A 15 -5.407 -6.588 1.732 1.00 0.00 H new ATOM 0 HA GLN A 15 -3.914 -5.068 -0.299 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -6.861 -5.371 -0.015 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -6.279 -3.727 -0.187 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -5.242 -4.172 -2.289 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -5.214 -5.903 -2.018 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -7.335 -7.041 -1.950 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -8.612 -6.453 -3.020 1.00 0.00 H new ATOM 74 N PHE A 16 -3.453 -3.338 1.405 1.00 0.00 N ATOM 75 CA PHE A 16 -3.062 -2.279 2.358 1.00 0.00 C ATOM 76 C PHE A 16 -3.000 -0.888 1.695 1.00 0.00 C ATOM 77 O PHE A 16 -2.917 -0.793 0.471 1.00 0.00 O ATOM 78 CB PHE A 16 -1.711 -2.643 3.007 1.00 0.00 C ATOM 79 CG PHE A 16 -0.512 -2.294 2.144 1.00 0.00 C ATOM 80 CD1 PHE A 16 -0.232 -3.066 1.011 1.00 0.00 C ATOM 81 CD2 PHE A 16 0.259 -1.146 2.406 1.00 0.00 C ATOM 82 CE1 PHE A 16 0.793 -2.697 0.133 1.00 0.00 C ATOM 83 CE2 PHE A 16 1.267 -0.750 1.508 1.00 0.00 C ATOM 84 CZ PHE A 16 1.534 -1.533 0.366 1.00 0.00 C ATOM 0 H PHE A 16 -2.842 -3.378 0.589 1.00 0.00 H new ATOM 0 HA PHE A 16 -3.830 -2.219 3.129 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -1.624 -2.125 3.962 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -1.696 -3.712 3.221 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -0.812 -3.955 0.812 1.00 0.00 H new ATOM 0 HD2 PHE A 16 0.076 -0.567 3.299 1.00 0.00 H new ATOM 0 HE1 PHE A 16 1.013 -3.312 -0.727 1.00 0.00 H new ATOM 0 HE2 PHE A 16 1.834 0.150 1.693 1.00 0.00 H new ATOM 0 HZ PHE A 16 2.308 -1.235 -0.326 1.00 0.00 H new ATOM 94 N ARG A 17 -2.995 0.201 2.479 1.00 0.00 N ATOM 95 CA ARG A 17 -2.791 1.576 1.979 1.00 0.00 C ATOM 96 C ARG A 17 -1.400 2.138 2.274 1.00 0.00 C ATOM 97 O ARG A 17 -0.786 1.831 3.296 1.00 0.00 O ATOM 98 CB ARG A 17 -3.906 2.512 2.465 1.00 0.00 C ATOM 99 CG ARG A 17 -3.984 2.719 3.990 1.00 0.00 C ATOM 100 CD ARG A 17 -5.133 3.659 4.392 1.00 0.00 C ATOM 101 NE ARG A 17 -6.455 3.161 3.958 1.00 0.00 N ATOM 102 CZ ARG A 17 -7.181 2.186 4.471 1.00 0.00 C ATOM 103 NH1 ARG A 17 -6.847 1.541 5.550 1.00 0.00 N ATOM 104 NH2 ARG A 17 -8.289 1.830 3.898 1.00 0.00 N ATOM 0 H ARG A 17 -3.134 0.155 3.488 1.00 0.00 H new ATOM 0 HA ARG A 17 -2.849 1.516 0.892 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -3.772 3.484 1.991 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -4.862 2.118 2.120 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -4.118 1.754 4.479 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -3.040 3.129 4.348 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -5.134 3.783 5.475 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -4.960 4.644 3.958 1.00 0.00 H new ATOM 0 HE ARG A 17 -6.862 3.636 3.152 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -5.987 1.782 6.042 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -7.445 0.795 5.904 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -8.600 2.304 3.050 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -8.849 1.076 4.295 1.00 0.00 H new ATOM 118 N CYS A 18 -0.932 2.980 1.359 1.00 0.00 N ATOM 119 CA CYS A 18 0.437 3.482 1.293 1.00 0.00 C ATOM 120 C CYS A 18 0.651 4.799 2.051 1.00 0.00 C ATOM 121 O CYS A 18 0.989 4.813 3.235 1.00 0.00 O ATOM 122 CB CYS A 18 0.809 3.606 -0.191 1.00 0.00 C ATOM 123 SG CYS A 18 1.406 2.071 -0.908 1.00 0.00 S ATOM 0 H CYS A 18 -1.521 3.347 0.611 1.00 0.00 H new ATOM 0 HA CYS A 18 1.096 2.777 1.800 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.064 3.944 -0.750 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.576 4.373 -0.303 1.00 0.00 H new ATOM 128 N SER A 19 0.475 5.908 1.333 1.00 0.00 N ATOM 129 CA SER A 19 1.008 7.244 1.674 1.00 0.00 C ATOM 130 C SER A 19 -0.082 8.264 2.001 1.00 0.00 C ATOM 131 O SER A 19 0.046 9.471 1.796 1.00 0.00 O ATOM 132 CB SER A 19 1.986 7.728 0.593 1.00 0.00 C ATOM 133 OG SER A 19 3.030 6.783 0.422 1.00 0.00 O ATOM 0 H SER A 19 -0.061 5.910 0.465 1.00 0.00 H new ATOM 0 HA SER A 19 1.571 7.143 2.602 1.00 0.00 H new ATOM 0 HB2 SER A 19 1.457 7.872 -0.349 1.00 0.00 H new ATOM 0 HB3 SER A 19 2.403 8.695 0.875 1.00 0.00 H new ATOM 0 HG SER A 19 2.970 6.387 -0.473 1.00 0.00 H new ATOM 139 N GLU A 20 -1.164 7.733 2.553 1.00 0.00 N ATOM 140 CA GLU A 20 -2.337 8.429 3.080 1.00 0.00 C ATOM 141 C GLU A 20 -2.812 7.747 4.388 1.00 0.00 C ATOM 142 O GLU A 20 -3.058 6.534 4.381 1.00 0.00 O ATOM 143 CB GLU A 20 -3.412 8.446 1.987 1.00 0.00 C ATOM 144 CG GLU A 20 -4.660 9.248 2.379 1.00 0.00 C ATOM 145 CD GLU A 20 -5.590 9.482 1.170 1.00 0.00 C ATOM 146 OE1 GLU A 20 -5.951 8.508 0.464 1.00 0.00 O ATOM 147 OE2 GLU A 20 -5.963 10.652 0.909 1.00 0.00 O ATOM 0 H GLU A 20 -1.255 6.722 2.653 1.00 0.00 H new ATOM 0 HA GLU A 20 -2.103 9.461 3.341 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -2.988 8.868 1.076 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -3.704 7.421 1.757 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -5.204 8.716 3.159 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -4.359 10.208 2.798 1.00 0.00 H new ATOM 154 N PRO A 21 -2.889 8.472 5.523 1.00 0.00 N ATOM 155 CA PRO A 21 -3.204 7.904 6.842 1.00 0.00 C ATOM 156 C PRO A 21 -4.678 7.468 6.986 1.00 0.00 C ATOM 157 O PRO A 21 -5.524 7.850 6.168 1.00 0.00 O ATOM 158 CB PRO A 21 -2.848 9.020 7.837 1.00 0.00 C ATOM 159 CG PRO A 21 -3.088 10.300 7.040 1.00 0.00 C ATOM 160 CD PRO A 21 -2.627 9.901 5.642 1.00 0.00 C ATOM 0 HA PRO A 21 -2.642 6.987 7.015 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -3.475 8.978 8.728 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -1.813 8.944 8.172 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -4.137 10.597 7.053 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -2.514 11.139 7.434 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -3.167 10.461 4.879 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -1.567 10.116 5.505 1.00 0.00 H new ATOM 224 N GLU A 27 -7.717 4.641 -1.468 1.00 0.00 N ATOM 225 CA GLU A 27 -7.551 3.481 -2.350 1.00 0.00 C ATOM 226 C GLU A 27 -6.192 2.817 -2.141 1.00 0.00 C ATOM 227 O GLU A 27 -5.119 3.368 -2.400 1.00 0.00 O ATOM 228 CB GLU A 27 -7.808 3.891 -3.811 1.00 0.00 C ATOM 229 CG GLU A 27 -7.776 2.698 -4.774 1.00 0.00 C ATOM 230 CD GLU A 27 -8.164 3.133 -6.200 1.00 0.00 C ATOM 231 OE1 GLU A 27 -7.282 3.602 -6.963 1.00 0.00 O ATOM 232 OE2 GLU A 27 -9.356 3.005 -6.576 1.00 0.00 O ATOM 0 HA GLU A 27 -8.292 2.724 -2.093 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -8.778 4.383 -3.881 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -7.058 4.620 -4.117 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -6.779 2.259 -4.782 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -8.462 1.926 -4.426 1.00 0.00 H new ATOM 239 N CYS A 28 -6.303 1.611 -1.604 1.00 0.00 N ATOM 240 CA CYS A 28 -5.281 0.657 -1.265 1.00 0.00 C ATOM 241 C CYS A 28 -4.588 0.036 -2.498 1.00 0.00 C ATOM 242 O CYS A 28 -4.921 0.323 -3.651 1.00 0.00 O ATOM 243 CB CYS A 28 -6.039 -0.410 -0.479 1.00 0.00 C ATOM 244 SG CYS A 28 -7.023 0.189 0.921 1.00 0.00 S ATOM 0 H CYS A 28 -7.226 1.244 -1.372 1.00 0.00 H new ATOM 0 HA CYS A 28 -4.469 1.126 -0.709 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -6.702 -0.937 -1.165 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -5.320 -1.140 -0.107 1.00 0.00 H new ATOM 0 HG CYS A 28 -7.614 -0.815 1.497 1.00 0.00 H new ATOM 249 N TYR A 29 -3.657 -0.880 -2.236 1.00 0.00 N ATOM 250 CA TYR A 29 -2.896 -1.659 -3.212 1.00 0.00 C ATOM 251 C TYR A 29 -2.683 -3.081 -2.662 1.00 0.00 C ATOM 252 O TYR A 29 -2.745 -3.271 -1.440 1.00 0.00 O ATOM 253 CB TYR A 29 -1.539 -0.970 -3.476 1.00 0.00 C ATOM 254 CG TYR A 29 -1.587 0.472 -3.965 1.00 0.00 C ATOM 255 CD1 TYR A 29 -1.751 0.773 -5.334 1.00 0.00 C ATOM 256 CD2 TYR A 29 -1.433 1.523 -3.038 1.00 0.00 C ATOM 257 CE1 TYR A 29 -1.792 2.113 -5.768 1.00 0.00 C ATOM 258 CE2 TYR A 29 -1.476 2.864 -3.467 1.00 0.00 C ATOM 259 CZ TYR A 29 -1.660 3.163 -4.833 1.00 0.00 C ATOM 260 OH TYR A 29 -1.697 4.463 -5.242 1.00 0.00 O ATOM 0 H TYR A 29 -3.398 -1.112 -1.277 1.00 0.00 H new ATOM 0 HA TYR A 29 -3.443 -1.720 -4.153 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -0.959 -0.997 -2.554 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -0.995 -1.561 -4.213 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -1.846 -0.028 -6.053 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -1.281 1.299 -1.993 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -1.924 2.337 -6.816 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -1.368 3.664 -2.749 1.00 0.00 H new ATOM 0 HH TYR A 29 -1.592 5.053 -4.467 1.00 0.00 H new ATOM 270 N PRO A 30 -2.453 -4.103 -3.508 1.00 0.00 N ATOM 271 CA PRO A 30 -2.199 -5.457 -3.021 1.00 0.00 C ATOM 272 C PRO A 30 -0.968 -5.523 -2.118 1.00 0.00 C ATOM 273 O PRO A 30 0.022 -4.841 -2.354 1.00 0.00 O ATOM 274 CB PRO A 30 -1.993 -6.326 -4.262 1.00 0.00 C ATOM 275 CG PRO A 30 -2.595 -5.510 -5.406 1.00 0.00 C ATOM 276 CD PRO A 30 -2.375 -4.065 -4.961 1.00 0.00 C ATOM 0 HA PRO A 30 -3.037 -5.802 -2.415 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -0.936 -6.529 -4.433 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -2.490 -7.290 -4.158 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -2.099 -5.719 -6.354 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -3.653 -5.732 -5.545 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -1.407 -3.692 -5.295 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -3.133 -3.403 -5.380 1.00 0.00 H new ATOM 284 N GLN A 31 -0.973 -6.430 -1.149 1.00 0.00 N ATOM 285 CA GLN A 31 0.219 -6.799 -0.367 1.00 0.00 C ATOM 286 C GLN A 31 1.191 -7.701 -1.149 1.00 0.00 C ATOM 287 O GLN A 31 2.281 -8.022 -0.680 1.00 0.00 O ATOM 288 CB GLN A 31 -0.208 -7.481 0.944 1.00 0.00 C ATOM 289 CG GLN A 31 -0.979 -6.541 1.887 1.00 0.00 C ATOM 290 CD GLN A 31 -1.629 -7.257 3.071 1.00 0.00 C ATOM 291 OE1 GLN A 31 -2.781 -7.020 3.410 1.00 0.00 O ATOM 292 NE2 GLN A 31 -0.946 -8.156 3.749 1.00 0.00 N ATOM 0 H GLN A 31 -1.812 -6.941 -0.874 1.00 0.00 H new ATOM 0 HA GLN A 31 0.758 -5.878 -0.146 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -0.831 -8.345 0.712 1.00 0.00 H new ATOM 0 HB3 GLN A 31 0.678 -7.856 1.457 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -0.297 -5.779 2.264 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -1.751 -6.023 1.318 1.00 0.00 H new ATOM 0 HE21 GLN A 31 0.016 -8.371 3.486 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -1.379 -8.637 4.537 1.00 0.00 H new ATOM 301 N ASP A 32 0.840 -8.055 -2.383 1.00 0.00 N ATOM 302 CA ASP A 32 1.796 -8.462 -3.412 1.00 0.00 C ATOM 303 C ASP A 32 2.774 -7.335 -3.751 1.00 0.00 C ATOM 304 O ASP A 32 3.966 -7.548 -3.973 1.00 0.00 O ATOM 305 CB ASP A 32 0.998 -8.860 -4.657 1.00 0.00 C ATOM 306 CG ASP A 32 1.818 -9.726 -5.626 1.00 0.00 C ATOM 307 OD1 ASP A 32 2.196 -10.863 -5.252 1.00 0.00 O ATOM 308 OD2 ASP A 32 2.063 -9.284 -6.774 1.00 0.00 O ATOM 0 H ASP A 32 -0.129 -8.068 -2.701 1.00 0.00 H new ATOM 0 HA ASP A 32 2.390 -9.299 -3.045 1.00 0.00 H new ATOM 0 HB2 ASP A 32 0.105 -9.406 -4.354 1.00 0.00 H new ATOM 0 HB3 ASP A 32 0.662 -7.960 -5.173 1.00 0.00 H new ATOM 313 N TRP A 33 2.245 -6.116 -3.705 1.00 0.00 N ATOM 314 CA TRP A 33 2.924 -4.831 -3.779 1.00 0.00 C ATOM 315 C TRP A 33 3.272 -4.292 -2.392 1.00 0.00 C ATOM 316 O TRP A 33 3.128 -3.110 -2.095 1.00 0.00 O ATOM 317 CB TRP A 33 2.130 -3.813 -4.601 1.00 0.00 C ATOM 318 CG TRP A 33 1.611 -4.167 -5.970 1.00 0.00 C ATOM 319 CD1 TRP A 33 1.672 -5.369 -6.592 1.00 0.00 C ATOM 320 CD2 TRP A 33 0.887 -3.289 -6.888 1.00 0.00 C ATOM 321 NE1 TRP A 33 0.995 -5.310 -7.796 1.00 0.00 N ATOM 322 CE2 TRP A 33 0.468 -4.058 -8.017 1.00 0.00 C ATOM 323 CE3 TRP A 33 0.534 -1.922 -6.876 1.00 0.00 C ATOM 324 CZ2 TRP A 33 -0.307 -3.516 -9.051 1.00 0.00 C ATOM 325 CZ3 TRP A 33 -0.226 -1.362 -7.923 1.00 0.00 C ATOM 326 CH2 TRP A 33 -0.667 -2.159 -8.995 1.00 0.00 C ATOM 0 H TRP A 33 1.237 -5.994 -3.606 1.00 0.00 H new ATOM 0 HA TRP A 33 3.865 -4.999 -4.302 1.00 0.00 H new ATOM 0 HB2 TRP A 33 1.271 -3.515 -4.000 1.00 0.00 H new ATOM 0 HB3 TRP A 33 2.760 -2.931 -4.715 1.00 0.00 H new ATOM 0 HD1 TRP A 33 2.175 -6.243 -6.205 1.00 0.00 H new ATOM 0 HE1 TRP A 33 0.898 -6.095 -8.439 1.00 0.00 H new ATOM 0 HE3 TRP A 33 0.850 -1.297 -6.054 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 -0.623 -4.133 -9.879 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 -0.472 -0.311 -7.902 1.00 0.00 H new ATOM 0 HH2 TRP A 33 -1.281 -1.729 -9.773 1.00 0.00 H new ATOM 337 N LEU A 34 3.761 -5.203 -1.562 1.00 0.00 N ATOM 338 CA LEU A 34 4.466 -4.991 -0.303 1.00 0.00 C ATOM 339 C LEU A 34 5.718 -5.892 -0.307 1.00 0.00 C ATOM 340 O LEU A 34 5.618 -7.115 -0.204 1.00 0.00 O ATOM 341 CB LEU A 34 3.487 -5.267 0.854 1.00 0.00 C ATOM 342 CG LEU A 34 4.013 -4.846 2.235 1.00 0.00 C ATOM 343 CD1 LEU A 34 3.991 -3.330 2.416 1.00 0.00 C ATOM 344 CD2 LEU A 34 3.134 -5.455 3.329 1.00 0.00 C ATOM 0 H LEU A 34 3.667 -6.197 -1.770 1.00 0.00 H new ATOM 0 HA LEU A 34 4.813 -3.966 -0.173 1.00 0.00 H new ATOM 0 HB2 LEU A 34 2.552 -4.742 0.658 1.00 0.00 H new ATOM 0 HB3 LEU A 34 3.256 -6.332 0.874 1.00 0.00 H new ATOM 0 HG LEU A 34 5.041 -5.200 2.307 1.00 0.00 H new ATOM 0 HD11 LEU A 34 4.371 -3.076 3.406 1.00 0.00 H new ATOM 0 HD12 LEU A 34 4.618 -2.864 1.656 1.00 0.00 H new ATOM 0 HD13 LEU A 34 2.968 -2.966 2.316 1.00 0.00 H new ATOM 0 HD21 LEU A 34 3.510 -5.154 4.307 1.00 0.00 H new ATOM 0 HD22 LEU A 34 2.109 -5.103 3.210 1.00 0.00 H new ATOM 0 HD23 LEU A 34 3.156 -6.542 3.250 1.00 0.00 H new ATOM 356 N CYS A 35 6.891 -5.283 -0.505 1.00 0.00 N ATOM 357 CA CYS A 35 8.162 -5.886 -0.885 1.00 0.00 C ATOM 358 C CYS A 35 8.030 -6.751 -2.149 1.00 0.00 C ATOM 359 O CYS A 35 8.179 -7.977 -2.135 1.00 0.00 O ATOM 360 CB CYS A 35 8.755 -6.547 0.337 1.00 0.00 C ATOM 361 SG CYS A 35 10.344 -7.376 0.195 1.00 0.00 S ATOM 0 H CYS A 35 6.978 -4.273 -0.393 1.00 0.00 H new ATOM 0 HA CYS A 35 8.886 -5.135 -1.202 1.00 0.00 H new ATOM 0 HB2 CYS A 35 8.850 -5.785 1.110 1.00 0.00 H new ATOM 0 HB3 CYS A 35 8.033 -7.279 0.698 1.00 0.00 H new ATOM 366 N ASP A 36 7.734 -6.081 -3.265 1.00 0.00 N ATOM 367 CA ASP A 36 7.735 -6.692 -4.603 1.00 0.00 C ATOM 368 C ASP A 36 9.157 -6.742 -5.201 1.00 0.00 C ATOM 369 O ASP A 36 9.400 -7.415 -6.204 1.00 0.00 O ATOM 370 CB ASP A 36 6.783 -5.903 -5.516 1.00 0.00 C ATOM 371 CG ASP A 36 6.554 -6.577 -6.883 1.00 0.00 C ATOM 372 OD1 ASP A 36 6.234 -7.789 -6.931 1.00 0.00 O ATOM 373 OD2 ASP A 36 6.658 -5.880 -7.922 1.00 0.00 O ATOM 0 H ASP A 36 7.485 -5.092 -3.269 1.00 0.00 H new ATOM 0 HA ASP A 36 7.389 -7.722 -4.520 1.00 0.00 H new ATOM 0 HB2 ASP A 36 5.824 -5.783 -5.012 1.00 0.00 H new ATOM 0 HB3 ASP A 36 7.187 -4.903 -5.674 1.00 0.00 H new ATOM 378 N GLY A 37 10.104 -6.017 -4.591 1.00 0.00 N ATOM 379 CA GLY A 37 11.433 -5.736 -5.151 1.00 0.00 C ATOM 380 C GLY A 37 11.472 -4.516 -6.079 1.00 0.00 C ATOM 381 O GLY A 37 12.471 -4.247 -6.752 1.00 0.00 O ATOM 0 H GLY A 37 9.964 -5.599 -3.671 1.00 0.00 H new ATOM 0 HA2 GLY A 37 12.136 -5.580 -4.332 1.00 0.00 H new ATOM 0 HA3 GLY A 37 11.776 -6.611 -5.703 1.00 0.00 H new ATOM 385 N HIS A 38 10.342 -3.819 -6.138 1.00 0.00 N ATOM 386 CA HIS A 38 9.978 -2.679 -6.962 1.00 0.00 C ATOM 387 C HIS A 38 9.015 -1.780 -6.163 1.00 0.00 C ATOM 388 O HIS A 38 7.993 -2.300 -5.706 1.00 0.00 O ATOM 389 CB HIS A 38 9.312 -3.251 -8.217 1.00 0.00 C ATOM 390 CG HIS A 38 8.482 -2.252 -8.982 1.00 0.00 C ATOM 391 ND1 HIS A 38 8.931 -1.267 -9.844 1.00 0.00 N ATOM 392 CD2 HIS A 38 7.147 -2.064 -8.775 1.00 0.00 C ATOM 393 CE1 HIS A 38 7.870 -0.483 -10.139 1.00 0.00 C ATOM 394 NE2 HIS A 38 6.770 -0.965 -9.520 1.00 0.00 N ATOM 0 H HIS A 38 9.564 -4.076 -5.531 1.00 0.00 H new ATOM 0 HA HIS A 38 10.836 -2.070 -7.244 1.00 0.00 H new ATOM 0 HB2 HIS A 38 10.084 -3.647 -8.877 1.00 0.00 H new ATOM 0 HB3 HIS A 38 8.678 -4.090 -7.929 1.00 0.00 H new ATOM 0 HD2 HIS A 38 6.505 -2.663 -8.146 1.00 0.00 H new ATOM 0 HE1 HIS A 38 7.897 0.392 -10.771 1.00 0.00 H new ATOM 0 HE2 HIS A 38 5.827 -0.584 -9.591 1.00 0.00 H new ATOM 403 N PRO A 39 9.301 -0.477 -5.961 1.00 0.00 N ATOM 404 CA PRO A 39 8.405 0.405 -5.224 1.00 0.00 C ATOM 405 C PRO A 39 7.156 0.729 -6.029 1.00 0.00 C ATOM 406 O PRO A 39 7.206 0.844 -7.254 1.00 0.00 O ATOM 407 CB PRO A 39 9.151 1.700 -4.973 1.00 0.00 C ATOM 408 CG PRO A 39 10.405 1.649 -5.854 1.00 0.00 C ATOM 409 CD PRO A 39 10.387 0.282 -6.549 1.00 0.00 C ATOM 0 HA PRO A 39 8.101 -0.087 -4.300 1.00 0.00 H new ATOM 0 HB2 PRO A 39 8.532 2.561 -5.226 1.00 0.00 H new ATOM 0 HB3 PRO A 39 9.418 1.798 -3.921 1.00 0.00 H new ATOM 0 HG2 PRO A 39 10.400 2.457 -6.585 1.00 0.00 H new ATOM 0 HG3 PRO A 39 11.307 1.768 -5.254 1.00 0.00 H new ATOM 0 HD2 PRO A 39 10.240 0.397 -7.623 1.00 0.00 H new ATOM 0 HD3 PRO A 39 11.337 -0.234 -6.411 1.00 0.00 H new ATOM 417 N ASP A 40 6.063 1.021 -5.337 1.00 0.00 N ATOM 418 CA ASP A 40 4.835 1.492 -5.978 1.00 0.00 C ATOM 419 C ASP A 40 4.030 2.413 -5.052 1.00 0.00 C ATOM 420 O ASP A 40 2.922 2.822 -5.401 1.00 0.00 O ATOM 421 CB ASP A 40 4.006 0.291 -6.490 1.00 0.00 C ATOM 422 CG ASP A 40 3.541 0.515 -7.941 1.00 0.00 C ATOM 423 OD1 ASP A 40 2.485 1.153 -8.164 1.00 0.00 O ATOM 424 OD2 ASP A 40 4.247 0.061 -8.877 1.00 0.00 O ATOM 0 H ASP A 40 5.999 0.940 -4.322 1.00 0.00 H new ATOM 0 HA ASP A 40 5.104 2.098 -6.843 1.00 0.00 H new ATOM 0 HB2 ASP A 40 4.604 -0.618 -6.433 1.00 0.00 H new ATOM 0 HB3 ASP A 40 3.139 0.143 -5.846 1.00 0.00 H new ATOM 429 N CYS A 41 4.567 2.764 -3.868 1.00 0.00 N ATOM 430 CA CYS A 41 3.744 3.376 -2.807 1.00 0.00 C ATOM 431 C CYS A 41 3.346 4.853 -3.007 1.00 0.00 C ATOM 432 O CYS A 41 2.953 5.550 -2.073 1.00 0.00 O ATOM 433 CB CYS A 41 4.321 3.108 -1.418 1.00 0.00 C ATOM 434 SG CYS A 41 3.336 2.080 -0.275 1.00 0.00 S ATOM 0 H CYS A 41 5.549 2.637 -3.624 1.00 0.00 H new ATOM 0 HA CYS A 41 2.789 2.858 -2.892 1.00 0.00 H new ATOM 0 HB2 CYS A 41 5.293 2.632 -1.545 1.00 0.00 H new ATOM 0 HB3 CYS A 41 4.498 4.070 -0.937 1.00 0.00 H new ATOM 439 N ASP A 42 3.608 5.364 -4.201 1.00 0.00 N ATOM 440 CA ASP A 42 3.910 6.756 -4.583 1.00 0.00 C ATOM 441 C ASP A 42 5.014 7.464 -3.763 1.00 0.00 C ATOM 442 O ASP A 42 5.466 8.560 -4.092 1.00 0.00 O ATOM 443 CB ASP A 42 2.605 7.562 -4.705 1.00 0.00 C ATOM 444 CG ASP A 42 2.786 8.892 -5.458 1.00 0.00 C ATOM 445 OD1 ASP A 42 3.177 8.867 -6.650 1.00 0.00 O ATOM 446 OD2 ASP A 42 2.488 9.967 -4.879 1.00 0.00 O ATOM 0 H ASP A 42 3.618 4.757 -5.021 1.00 0.00 H new ATOM 0 HA ASP A 42 4.379 6.704 -5.565 1.00 0.00 H new ATOM 0 HB2 ASP A 42 1.859 6.958 -5.221 1.00 0.00 H new ATOM 0 HB3 ASP A 42 2.216 7.766 -3.707 1.00 0.00 H new ATOM 451 N ASP A 43 5.534 6.763 -2.758 1.00 0.00 N ATOM 452 CA ASP A 43 6.743 7.032 -1.984 1.00 0.00 C ATOM 453 C ASP A 43 7.706 5.840 -1.961 1.00 0.00 C ATOM 454 O ASP A 43 8.806 5.914 -1.415 1.00 0.00 O ATOM 455 CB ASP A 43 6.339 7.473 -0.580 1.00 0.00 C ATOM 456 CG ASP A 43 7.355 8.360 0.158 1.00 0.00 C ATOM 457 OD1 ASP A 43 8.215 9.017 -0.478 1.00 0.00 O ATOM 458 OD2 ASP A 43 7.230 8.455 1.402 1.00 0.00 O ATOM 0 H ASP A 43 5.075 5.911 -2.435 1.00 0.00 H new ATOM 0 HA ASP A 43 7.298 7.836 -2.468 1.00 0.00 H new ATOM 0 HB2 ASP A 43 5.394 8.012 -0.646 1.00 0.00 H new ATOM 0 HB3 ASP A 43 6.156 6.583 0.022 1.00 0.00 H new ATOM 463 N GLY A 44 7.282 4.723 -2.558 1.00 0.00 N ATOM 464 CA GLY A 44 8.030 3.460 -2.491 1.00 0.00 C ATOM 465 C GLY A 44 8.108 2.828 -1.109 1.00 0.00 C ATOM 466 O GLY A 44 8.899 1.917 -0.892 1.00 0.00 O ATOM 0 H GLY A 44 6.418 4.666 -3.098 1.00 0.00 H new ATOM 0 HA2 GLY A 44 7.569 2.746 -3.174 1.00 0.00 H new ATOM 0 HA3 GLY A 44 9.044 3.637 -2.850 1.00 0.00 H new ATOM 470 N ARG A 45 7.261 3.276 -0.182 1.00 0.00 N ATOM 471 CA ARG A 45 7.206 2.808 1.213 1.00 0.00 C ATOM 472 C ARG A 45 6.535 1.448 1.352 1.00 0.00 C ATOM 473 O ARG A 45 6.358 0.951 2.463 1.00 0.00 O ATOM 474 CB ARG A 45 6.654 3.893 2.161 1.00 0.00 C ATOM 475 CG ARG A 45 5.157 4.211 2.009 1.00 0.00 C ATOM 476 CD ARG A 45 4.638 5.152 3.103 1.00 0.00 C ATOM 477 NE ARG A 45 5.222 6.503 3.016 1.00 0.00 N ATOM 478 CZ ARG A 45 4.989 7.521 3.822 1.00 0.00 C ATOM 479 NH1 ARG A 45 4.173 7.440 4.835 1.00 0.00 N ATOM 480 NH2 ARG A 45 5.586 8.656 3.616 1.00 0.00 N ATOM 0 H ARG A 45 6.569 3.998 -0.383 1.00 0.00 H new ATOM 0 HA ARG A 45 8.232 2.635 1.539 1.00 0.00 H new ATOM 0 HB2 ARG A 45 6.838 3.579 3.189 1.00 0.00 H new ATOM 0 HB3 ARG A 45 7.220 4.811 2.002 1.00 0.00 H new ATOM 0 HG2 ARG A 45 4.983 4.664 1.033 1.00 0.00 H new ATOM 0 HG3 ARG A 45 4.588 3.282 2.035 1.00 0.00 H new ATOM 0 HD2 ARG A 45 3.553 5.224 3.029 1.00 0.00 H new ATOM 0 HD3 ARG A 45 4.864 4.725 4.080 1.00 0.00 H new ATOM 0 HE ARG A 45 5.876 6.668 2.251 1.00 0.00 H new ATOM 0 HH11 ARG A 45 3.686 6.565 5.029 1.00 0.00 H new ATOM 0 HH12 ARG A 45 4.021 8.252 5.434 1.00 0.00 H new ATOM 0 HH21 ARG A 45 6.232 8.758 2.833 1.00 0.00 H new ATOM 0 HH22 ARG A 45 5.409 9.446 4.237 1.00 0.00 H new ATOM 494 N ASP A 46 6.209 0.822 0.220 1.00 0.00 N ATOM 495 CA ASP A 46 5.849 -0.572 0.146 1.00 0.00 C ATOM 496 C ASP A 46 7.077 -1.465 0.209 1.00 0.00 C ATOM 497 O ASP A 46 7.024 -2.597 0.690 1.00 0.00 O ATOM 498 CB ASP A 46 5.103 -0.873 -1.150 1.00 0.00 C ATOM 499 CG ASP A 46 5.863 -0.509 -2.429 1.00 0.00 C ATOM 500 OD1 ASP A 46 6.313 0.659 -2.553 1.00 0.00 O ATOM 501 OD2 ASP A 46 5.984 -1.378 -3.316 1.00 0.00 O ATOM 0 H ASP A 46 6.191 1.292 -0.685 1.00 0.00 H new ATOM 0 HA ASP A 46 5.206 -0.778 1.002 1.00 0.00 H new ATOM 0 HB2 ASP A 46 4.864 -1.936 -1.176 1.00 0.00 H new ATOM 0 HB3 ASP A 46 4.156 -0.334 -1.141 1.00 0.00 H new ATOM 506 N GLU A 47 8.193 -0.944 -0.289 1.00 0.00 N ATOM 507 CA GLU A 47 9.457 -1.657 -0.260 1.00 0.00 C ATOM 508 C GLU A 47 10.126 -1.607 1.111 1.00 0.00 C ATOM 509 O GLU A 47 10.834 -2.532 1.516 1.00 0.00 O ATOM 510 CB GLU A 47 10.392 -1.029 -1.285 1.00 0.00 C ATOM 511 CG GLU A 47 9.935 -1.362 -2.696 1.00 0.00 C ATOM 512 CD GLU A 47 10.463 -2.741 -3.105 1.00 0.00 C ATOM 513 OE1 GLU A 47 11.655 -2.844 -3.480 1.00 0.00 O ATOM 514 OE2 GLU A 47 9.690 -3.724 -3.035 1.00 0.00 O ATOM 0 H GLU A 47 8.243 -0.021 -0.721 1.00 0.00 H new ATOM 0 HA GLU A 47 9.254 -2.703 -0.489 1.00 0.00 H new ATOM 0 HB2 GLU A 47 10.416 0.052 -1.150 1.00 0.00 H new ATOM 0 HB3 GLU A 47 11.408 -1.392 -1.130 1.00 0.00 H new ATOM 0 HG2 GLU A 47 8.846 -1.350 -2.747 1.00 0.00 H new ATOM 0 HG3 GLU A 47 10.295 -0.604 -3.392 1.00 0.00 H new ATOM 521 N TRP A 48 9.920 -0.487 1.801 1.00 0.00 N ATOM 522 CA TRP A 48 10.706 -0.056 2.947 1.00 0.00 C ATOM 523 C TRP A 48 10.611 -1.024 4.119 1.00 0.00 C ATOM 524 O TRP A 48 9.582 -1.184 4.782 1.00 0.00 O ATOM 525 CB TRP A 48 10.328 1.342 3.414 1.00 0.00 C ATOM 526 CG TRP A 48 10.520 2.495 2.483 1.00 0.00 C ATOM 527 CD1 TRP A 48 10.932 2.483 1.194 1.00 0.00 C ATOM 528 CD2 TRP A 48 10.200 3.875 2.786 1.00 0.00 C ATOM 529 NE1 TRP A 48 10.783 3.750 0.656 1.00 0.00 N ATOM 530 CE2 TRP A 48 10.348 4.659 1.606 1.00 0.00 C ATOM 531 CE3 TRP A 48 9.733 4.506 3.952 1.00 0.00 C ATOM 532 CZ2 TRP A 48 10.031 6.027 1.593 1.00 0.00 C ATOM 533 CZ3 TRP A 48 9.442 5.883 3.958 1.00 0.00 C ATOM 534 CH2 TRP A 48 9.593 6.641 2.781 1.00 0.00 C ATOM 0 H TRP A 48 9.173 0.167 1.566 1.00 0.00 H new ATOM 0 HA TRP A 48 11.738 -0.040 2.597 1.00 0.00 H new ATOM 0 HB2 TRP A 48 9.276 1.320 3.698 1.00 0.00 H new ATOM 0 HB3 TRP A 48 10.898 1.552 4.319 1.00 0.00 H new ATOM 0 HD1 TRP A 48 11.316 1.621 0.668 1.00 0.00 H new ATOM 0 HE1 TRP A 48 10.970 3.985 -0.319 1.00 0.00 H new ATOM 0 HE3 TRP A 48 9.596 3.928 4.854 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 10.122 6.601 0.683 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 9.103 6.359 4.866 1.00 0.00 H new ATOM 0 HH2 TRP A 48 9.372 7.698 2.790 1.00 0.00 H new ATOM 545 N GLY A 49 11.740 -1.672 4.343 1.00 0.00 N ATOM 546 CA GLY A 49 11.962 -2.651 5.398 1.00 0.00 C ATOM 547 C GLY A 49 11.306 -4.015 5.143 1.00 0.00 C ATOM 548 O GLY A 49 11.454 -4.909 5.977 1.00 0.00 O ATOM 0 H GLY A 49 12.569 -1.524 3.767 1.00 0.00 H new ATOM 0 HA2 GLY A 49 13.035 -2.795 5.524 1.00 0.00 H new ATOM 0 HA3 GLY A 49 11.582 -2.248 6.337 1.00 0.00 H new ATOM 552 N CYS A 50 10.600 -4.193 4.011 1.00 0.00 N ATOM 553 CA CYS A 50 9.898 -5.406 3.588 1.00 0.00 C ATOM 554 C CYS A 50 9.061 -6.113 4.689 1.00 0.00 C ATOM 555 O CYS A 50 8.861 -7.331 4.678 1.00 0.00 O ATOM 556 CB CYS A 50 10.986 -6.238 2.892 1.00 0.00 C ATOM 557 SG CYS A 50 10.623 -7.851 2.144 1.00 0.00 S ATOM 0 H CYS A 50 10.502 -3.442 3.328 1.00 0.00 H new ATOM 0 HA CYS A 50 9.079 -5.194 2.901 1.00 0.00 H new ATOM 0 HB2 CYS A 50 11.406 -5.612 2.104 1.00 0.00 H new ATOM 0 HB3 CYS A 50 11.776 -6.401 3.625 1.00 0.00 H new ATOM 562 N GLY A 51 8.541 -5.326 5.640 1.00 0.00 N ATOM 563 CA GLY A 51 7.739 -5.763 6.796 1.00 0.00 C ATOM 564 C GLY A 51 7.531 -4.657 7.830 1.00 0.00 C ATOM 565 O GLY A 51 6.886 -3.639 7.489 1.00 0.00 O ATOM 0 H GLY A 51 8.674 -4.315 5.625 1.00 0.00 H new ATOM 0 HA2 GLY A 51 6.768 -6.113 6.446 1.00 0.00 H new ATOM 0 HA3 GLY A 51 8.231 -6.611 7.273 1.00 0.00 H new