USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 209 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 301 HIS : no HD1:sc= -0.747 K(o=-0.75,f=-1.6) USER MOD Single : A 303 LYS NZ :NH3+ 166:sc= -0.0274 (180deg=-0.281) USER MOD Single : A 304 GLN : amide:sc= -0.169 K(o=-0.17,f=-2.1!) USER MOD Single : A 308 TYR OH : rot 180:sc= 0 USER MOD Single : A 310 LYS NZ :NH3+ -118:sc=-0.00416 (180deg=-0.417) USER MOD Single : A 311 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.0541) USER MOD Single : A 312 CYS SG : rot 179:sc= 0.0248 USER MOD Single : A 313 THR OG1 : rot 180:sc= 0.00441 USER MOD Single : A 314 TYR OH : rot 180:sc= 0 USER MOD Single : A 317 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 322 HIS : no HE2:sc= -5.15 K(o=-5.1,f=-8!) USER MOD ----------------------------------------------------------------- ATOM 12 N GLU A 300 7.041 9.805 -2.922 1.00 72.34 N ATOM 13 CA GLU A 300 6.961 8.446 -3.448 1.00 41.31 C ATOM 14 C GLU A 300 5.587 7.839 -3.179 1.00 24.15 C ATOM 15 O GLU A 300 5.474 6.788 -2.547 1.00 73.30 O ATOM 16 CB GLU A 300 8.049 7.569 -2.825 1.00 11.42 C ATOM 17 CG GLU A 300 7.997 7.521 -1.308 1.00 13.03 C ATOM 18 CD GLU A 300 8.790 8.639 -0.660 1.00 30.24 C ATOM 19 OE1 GLU A 300 9.959 8.839 -1.051 1.00 25.14 O ATOM 20 OE2 GLU A 300 8.243 9.312 0.237 1.00 1.52 O ATOM 0 HA GLU A 300 7.115 8.491 -4.526 1.00 41.31 H new ATOM 0 HB2 GLU A 300 7.955 6.556 -3.216 1.00 11.42 H new ATOM 0 HB3 GLU A 300 9.026 7.941 -3.135 1.00 11.42 H new ATOM 0 HG2 GLU A 300 6.959 7.581 -0.982 1.00 13.03 H new ATOM 0 HG3 GLU A 300 8.383 6.561 -0.965 1.00 13.03 H new ATOM 28 N HIS A 301 4.545 8.509 -3.660 1.00 42.13 N ATOM 29 CA HIS A 301 3.178 8.037 -3.473 1.00 3.24 C ATOM 30 C HIS A 301 2.919 6.780 -4.297 1.00 61.34 C ATOM 31 O HIS A 301 2.197 5.881 -3.868 1.00 22.04 O ATOM 32 CB HIS A 301 2.180 9.129 -3.858 1.00 62.14 C ATOM 33 CG HIS A 301 0.826 8.948 -3.244 1.00 25.21 C ATOM 34 ND1 HIS A 301 0.305 9.811 -2.303 1.00 63.24 N ATOM 35 CD2 HIS A 301 -0.115 7.996 -3.443 1.00 0.44 C ATOM 36 CE1 HIS A 301 -0.897 9.398 -1.948 1.00 34.43 C ATOM 37 NE2 HIS A 301 -1.177 8.299 -2.626 1.00 23.54 N ATOM 0 H HIS A 301 4.621 9.382 -4.183 1.00 42.13 H new ATOM 0 HA HIS A 301 3.047 7.792 -2.419 1.00 3.24 H new ATOM 0 HB2 HIS A 301 2.580 10.097 -3.557 1.00 62.14 H new ATOM 0 HB3 HIS A 301 2.078 9.150 -4.943 1.00 62.14 H new ATOM 0 HD2 HIS A 301 -0.044 7.156 -4.118 1.00 0.44 H new ATOM 0 HE1 HIS A 301 -1.542 9.877 -1.226 1.00 34.43 H new ATOM 0 HE2 HIS A 301 -2.042 7.763 -2.554 1.00 23.54 H new ATOM 46 N ARG A 302 3.513 6.725 -5.485 1.00 45.21 N ATOM 47 CA ARG A 302 3.346 5.580 -6.372 1.00 34.25 C ATOM 48 C ARG A 302 4.672 4.858 -6.586 1.00 4.34 C ATOM 49 O ARG A 302 4.701 3.669 -6.903 1.00 44.31 O ATOM 50 CB ARG A 302 2.773 6.030 -7.718 1.00 24.34 C ATOM 51 CG ARG A 302 3.651 7.033 -8.447 1.00 63.04 C ATOM 52 CD ARG A 302 3.343 8.459 -8.018 1.00 63.50 C ATOM 53 NE ARG A 302 3.382 9.389 -9.142 1.00 52.21 N ATOM 54 CZ ARG A 302 2.474 9.410 -10.112 1.00 12.43 C ATOM 55 NH1 ARG A 302 1.460 8.555 -10.094 1.00 24.41 N ATOM 56 NH2 ARG A 302 2.578 10.287 -11.102 1.00 2.34 N ATOM 0 H ARG A 302 4.115 7.461 -5.855 1.00 45.21 H new ATOM 0 HA ARG A 302 2.649 4.887 -5.901 1.00 34.25 H new ATOM 0 HB2 ARG A 302 2.630 5.156 -8.353 1.00 24.34 H new ATOM 0 HB3 ARG A 302 1.789 6.471 -7.556 1.00 24.34 H new ATOM 0 HG2 ARG A 302 4.700 6.811 -8.250 1.00 63.04 H new ATOM 0 HG3 ARG A 302 3.501 6.935 -9.522 1.00 63.04 H new ATOM 0 HD2 ARG A 302 2.357 8.493 -7.554 1.00 63.50 H new ATOM 0 HD3 ARG A 302 4.063 8.774 -7.262 1.00 63.50 H new ATOM 0 HE ARG A 302 4.149 10.060 -9.185 1.00 52.21 H new ATOM 0 HH11 ARG A 302 1.376 7.879 -9.334 1.00 24.41 H new ATOM 0 HH12 ARG A 302 0.764 8.573 -10.840 1.00 24.41 H new ATOM 0 HH21 ARG A 302 3.356 10.947 -11.119 1.00 2.34 H new ATOM 0 HH22 ARG A 302 1.880 10.302 -11.846 1.00 2.34 H new ATOM 70 N LYS A 303 5.771 5.587 -6.412 1.00 34.45 N ATOM 71 CA LYS A 303 7.102 5.018 -6.584 1.00 51.03 C ATOM 72 C LYS A 303 7.323 3.850 -5.628 1.00 1.45 C ATOM 73 O LYS A 303 7.609 2.732 -6.055 1.00 1.43 O ATOM 74 CB LYS A 303 8.170 6.089 -6.355 1.00 11.23 C ATOM 75 CG LYS A 303 7.965 7.342 -7.189 1.00 73.02 C ATOM 76 CD LYS A 303 7.978 7.029 -8.676 1.00 55.33 C ATOM 77 CE LYS A 303 7.764 8.283 -9.510 1.00 4.21 C ATOM 78 NZ LYS A 303 8.809 9.311 -9.244 1.00 71.21 N ATOM 0 H LYS A 303 5.765 6.573 -6.152 1.00 34.45 H new ATOM 0 HA LYS A 303 7.182 4.647 -7.606 1.00 51.03 H new ATOM 0 HB2 LYS A 303 8.178 6.362 -5.300 1.00 11.23 H new ATOM 0 HB3 LYS A 303 9.149 5.668 -6.582 1.00 11.23 H new ATOM 0 HG2 LYS A 303 7.016 7.807 -6.922 1.00 73.02 H new ATOM 0 HG3 LYS A 303 8.749 8.064 -6.961 1.00 73.02 H new ATOM 0 HD2 LYS A 303 8.930 6.570 -8.944 1.00 55.33 H new ATOM 0 HD3 LYS A 303 7.198 6.302 -8.903 1.00 55.33 H new ATOM 0 HE2 LYS A 303 7.773 8.021 -10.568 1.00 4.21 H new ATOM 0 HE3 LYS A 303 6.781 8.700 -9.293 1.00 4.21 H new ATOM 0 HZ1 LYS A 303 8.775 10.040 -9.985 1.00 71.21 H new ATOM 0 HZ2 LYS A 303 8.636 9.750 -8.317 1.00 71.21 H new ATOM 0 HZ3 LYS A 303 9.747 8.861 -9.244 1.00 71.21 H new ATOM 92 N GLN A 304 7.188 4.120 -4.333 1.00 25.43 N ATOM 93 CA GLN A 304 7.373 3.090 -3.316 1.00 42.51 C ATOM 94 C GLN A 304 6.049 2.414 -2.979 1.00 32.04 C ATOM 95 O GLN A 304 4.968 2.943 -3.241 1.00 44.54 O ATOM 96 CB GLN A 304 7.986 3.696 -2.052 1.00 62.31 C ATOM 97 CG GLN A 304 9.485 3.472 -1.935 1.00 71.44 C ATOM 98 CD GLN A 304 9.928 3.216 -0.509 1.00 33.43 C ATOM 99 OE1 GLN A 304 9.208 2.598 0.275 1.00 13.45 O ATOM 100 NE2 GLN A 304 11.119 3.690 -0.164 1.00 64.02 N ATOM 0 H GLN A 304 6.952 5.041 -3.964 1.00 25.43 H new ATOM 0 HA GLN A 304 8.053 2.338 -3.716 1.00 42.51 H new ATOM 0 HB2 GLN A 304 7.785 4.767 -2.038 1.00 62.31 H new ATOM 0 HB3 GLN A 304 7.494 3.268 -1.179 1.00 62.31 H new ATOM 0 HG2 GLN A 304 9.771 2.625 -2.558 1.00 71.44 H new ATOM 0 HG3 GLN A 304 10.010 4.345 -2.323 1.00 71.44 H new ATOM 0 HE21 GLN A 304 11.683 4.197 -0.846 1.00 64.02 H new ATOM 0 HE22 GLN A 304 11.470 3.547 0.783 1.00 64.02 H new ATOM 109 N PRO A 305 6.130 1.214 -2.384 1.00 42.20 N ATOM 110 CA PRO A 305 4.947 0.440 -1.998 1.00 21.44 C ATOM 111 C PRO A 305 4.193 1.075 -0.835 1.00 1.25 C ATOM 112 O PRO A 305 4.520 2.178 -0.397 1.00 42.30 O ATOM 113 CB PRO A 305 5.530 -0.914 -1.583 1.00 11.54 C ATOM 114 CG PRO A 305 6.929 -0.613 -1.168 1.00 51.52 C ATOM 115 CD PRO A 305 7.385 0.522 -2.041 1.00 54.51 C ATOM 0 HA PRO A 305 4.219 0.376 -2.807 1.00 21.44 H new ATOM 0 HB2 PRO A 305 4.961 -1.356 -0.765 1.00 11.54 H new ATOM 0 HB3 PRO A 305 5.506 -1.625 -2.409 1.00 11.54 H new ATOM 0 HG2 PRO A 305 6.973 -0.337 -0.114 1.00 51.52 H new ATOM 0 HG3 PRO A 305 7.570 -1.485 -1.296 1.00 51.52 H new ATOM 0 HD2 PRO A 305 8.076 1.181 -1.515 1.00 54.51 H new ATOM 0 HD3 PRO A 305 7.902 0.162 -2.931 1.00 54.51 H new ATOM 123 N CYS A 306 3.182 0.371 -0.336 1.00 51.41 N ATOM 124 CA CYS A 306 2.381 0.865 0.777 1.00 71.42 C ATOM 125 C CYS A 306 3.270 1.294 1.939 1.00 24.44 C ATOM 126 O CYS A 306 4.410 0.848 2.079 1.00 10.02 O ATOM 127 CB CYS A 306 1.397 -0.211 1.242 1.00 4.31 C ATOM 128 SG CYS A 306 -0.353 0.207 0.956 1.00 21.25 S ATOM 0 H CYS A 306 2.898 -0.544 -0.686 1.00 51.41 H new ATOM 0 HA CYS A 306 1.821 1.734 0.431 1.00 71.42 H new ATOM 0 HB2 CYS A 306 1.625 -1.144 0.727 1.00 4.31 H new ATOM 0 HB3 CYS A 306 1.547 -0.390 2.307 1.00 4.31 H new ATOM 133 N PRO A 307 2.740 2.180 2.796 1.00 71.34 N ATOM 134 CA PRO A 307 3.468 2.687 3.961 1.00 4.44 C ATOM 135 C PRO A 307 3.662 1.621 5.034 1.00 53.11 C ATOM 136 O PRO A 307 4.679 1.601 5.728 1.00 54.12 O ATOM 137 CB PRO A 307 2.566 3.811 4.482 1.00 65.42 C ATOM 138 CG PRO A 307 1.200 3.448 4.012 1.00 72.24 C ATOM 139 CD PRO A 307 1.388 2.754 2.690 1.00 31.01 C ATOM 0 HA PRO A 307 4.475 3.014 3.701 1.00 4.44 H new ATOM 0 HB2 PRO A 307 2.606 3.879 5.569 1.00 65.42 H new ATOM 0 HB3 PRO A 307 2.875 4.780 4.091 1.00 65.42 H new ATOM 0 HG2 PRO A 307 0.701 2.795 4.728 1.00 72.24 H new ATOM 0 HG3 PRO A 307 0.576 4.335 3.902 1.00 72.24 H new ATOM 0 HD2 PRO A 307 0.635 1.982 2.531 1.00 31.01 H new ATOM 0 HD3 PRO A 307 1.312 3.451 1.856 1.00 31.01 H new ATOM 147 N TYR A 308 2.681 0.735 5.164 1.00 72.20 N ATOM 148 CA TYR A 308 2.743 -0.334 6.154 1.00 62.33 C ATOM 149 C TYR A 308 2.694 -1.703 5.481 1.00 43.23 C ATOM 150 O TYR A 308 3.452 -2.607 5.831 1.00 40.30 O ATOM 151 CB TYR A 308 1.590 -0.203 7.150 1.00 4.40 C ATOM 152 CG TYR A 308 1.805 0.878 8.185 1.00 41.31 C ATOM 153 CD1 TYR A 308 2.526 0.626 9.344 1.00 24.41 C ATOM 154 CD2 TYR A 308 1.286 2.155 8.002 1.00 72.01 C ATOM 155 CE1 TYR A 308 2.724 1.611 10.292 1.00 21.22 C ATOM 156 CE2 TYR A 308 1.480 3.147 8.944 1.00 33.31 C ATOM 157 CZ TYR A 308 2.199 2.869 10.088 1.00 50.13 C ATOM 158 OH TYR A 308 2.395 3.853 11.028 1.00 12.52 O ATOM 0 H TYR A 308 1.833 0.736 4.596 1.00 72.20 H new ATOM 0 HA TYR A 308 3.689 -0.245 6.689 1.00 62.33 H new ATOM 0 HB2 TYR A 308 0.671 0.007 6.603 1.00 4.40 H new ATOM 0 HB3 TYR A 308 1.449 -1.157 7.657 1.00 4.40 H new ATOM 0 HD1 TYR A 308 2.940 -0.358 9.508 1.00 24.41 H new ATOM 0 HD2 TYR A 308 0.721 2.375 7.108 1.00 72.01 H new ATOM 0 HE1 TYR A 308 3.287 1.397 11.188 1.00 21.22 H new ATOM 0 HE2 TYR A 308 1.071 4.134 8.786 1.00 33.31 H new ATOM 0 HH TYR A 308 1.961 4.680 10.731 1.00 12.52 H new ATOM 168 N GLY A 309 1.797 -1.847 4.510 1.00 0.50 N ATOM 169 CA GLY A 309 1.666 -3.106 3.802 1.00 75.31 C ATOM 170 C GLY A 309 1.131 -4.216 4.685 1.00 13.42 C ATOM 171 O GLY A 309 -0.074 -4.302 4.926 1.00 60.01 O ATOM 0 H GLY A 309 1.159 -1.114 4.201 1.00 0.50 H new ATOM 0 HA2 GLY A 309 1.001 -2.972 2.949 1.00 75.31 H new ATOM 0 HA3 GLY A 309 2.638 -3.399 3.405 1.00 75.31 H new ATOM 175 N LYS A 310 2.027 -5.068 5.171 1.00 2.33 N ATOM 176 CA LYS A 310 1.639 -6.178 6.034 1.00 45.24 C ATOM 177 C LYS A 310 1.005 -5.669 7.324 1.00 54.44 C ATOM 178 O LYS A 310 0.109 -6.304 7.881 1.00 50.35 O ATOM 179 CB LYS A 310 2.856 -7.047 6.359 1.00 1.22 C ATOM 180 CG LYS A 310 4.052 -6.255 6.858 1.00 11.42 C ATOM 181 CD LYS A 310 5.103 -7.162 7.476 1.00 33.54 C ATOM 182 CE LYS A 310 6.455 -6.471 7.564 1.00 72.25 C ATOM 183 NZ LYS A 310 6.432 -5.326 8.515 1.00 41.55 N ATOM 0 H LYS A 310 3.028 -5.011 4.982 1.00 2.33 H new ATOM 0 HA LYS A 310 0.902 -6.779 5.501 1.00 45.24 H new ATOM 0 HB2 LYS A 310 2.576 -7.782 7.114 1.00 1.22 H new ATOM 0 HB3 LYS A 310 3.145 -7.602 5.466 1.00 1.22 H new ATOM 0 HG2 LYS A 310 4.492 -5.698 6.030 1.00 11.42 H new ATOM 0 HG3 LYS A 310 3.723 -5.523 7.595 1.00 11.42 H new ATOM 0 HD2 LYS A 310 4.783 -7.465 8.473 1.00 33.54 H new ATOM 0 HD3 LYS A 310 5.196 -8.071 6.881 1.00 33.54 H new ATOM 0 HE2 LYS A 310 7.211 -7.190 7.880 1.00 72.25 H new ATOM 0 HE3 LYS A 310 6.746 -6.116 6.575 1.00 72.25 H new ATOM 0 HZ1 LYS A 310 6.641 -4.445 8.003 1.00 41.55 H new ATOM 0 HZ2 LYS A 310 5.491 -5.257 8.953 1.00 41.55 H new ATOM 0 HZ3 LYS A 310 7.148 -5.475 9.255 1.00 41.55 H new ATOM 197 N LYS A 311 1.474 -4.518 7.794 1.00 41.54 N ATOM 198 CA LYS A 311 0.950 -3.920 9.017 1.00 24.03 C ATOM 199 C LYS A 311 -0.277 -3.064 8.723 1.00 44.20 C ATOM 200 O LYS A 311 -1.068 -2.767 9.618 1.00 3.25 O ATOM 201 CB LYS A 311 2.028 -3.071 9.695 1.00 63.41 C ATOM 202 CG LYS A 311 3.222 -3.876 10.179 1.00 44.52 C ATOM 203 CD LYS A 311 4.418 -2.982 10.465 1.00 34.10 C ATOM 204 CE LYS A 311 5.420 -3.669 11.380 1.00 1.15 C ATOM 205 NZ LYS A 311 4.949 -3.704 12.792 1.00 3.51 N ATOM 0 H LYS A 311 2.216 -3.980 7.346 1.00 41.54 H new ATOM 0 HA LYS A 311 0.655 -4.726 9.689 1.00 24.03 H new ATOM 0 HB2 LYS A 311 2.373 -2.310 8.995 1.00 63.41 H new ATOM 0 HB3 LYS A 311 1.586 -2.547 10.543 1.00 63.41 H new ATOM 0 HG2 LYS A 311 2.951 -4.423 11.082 1.00 44.52 H new ATOM 0 HG3 LYS A 311 3.492 -4.617 9.426 1.00 44.52 H new ATOM 0 HD2 LYS A 311 4.905 -2.712 9.528 1.00 34.10 H new ATOM 0 HD3 LYS A 311 4.079 -2.055 10.926 1.00 34.10 H new ATOM 0 HE2 LYS A 311 5.593 -4.687 11.030 1.00 1.15 H new ATOM 0 HE3 LYS A 311 6.376 -3.147 11.329 1.00 1.15 H new ATOM 0 HZ1 LYS A 311 5.728 -4.007 13.410 1.00 3.51 H new ATOM 0 HZ2 LYS A 311 4.631 -2.755 13.075 1.00 3.51 H new ATOM 0 HZ3 LYS A 311 4.158 -4.374 12.878 1.00 3.51 H new ATOM 219 N CYS A 312 -0.430 -2.671 7.463 1.00 13.43 N ATOM 220 CA CYS A 312 -1.562 -1.850 7.050 1.00 43.53 C ATOM 221 C CYS A 312 -2.879 -2.468 7.509 1.00 44.24 C ATOM 222 O CYS A 312 -3.003 -3.689 7.612 1.00 41.03 O ATOM 223 CB CYS A 312 -1.567 -1.680 5.529 1.00 11.32 C ATOM 224 SG CYS A 312 -2.393 -0.162 4.954 1.00 10.42 S ATOM 0 H CYS A 312 0.216 -2.908 6.710 1.00 13.43 H new ATOM 0 HA CYS A 312 -1.459 -0.871 7.518 1.00 43.53 H new ATOM 0 HB2 CYS A 312 -0.538 -1.679 5.171 1.00 11.32 H new ATOM 0 HB3 CYS A 312 -2.060 -2.542 5.079 1.00 11.32 H new ATOM 0 HG CYS A 312 -2.328 -0.097 3.657 1.00 10.42 H new ATOM 229 N THR A 313 -3.862 -1.617 7.783 1.00 35.02 N ATOM 230 CA THR A 313 -5.170 -2.078 8.231 1.00 63.35 C ATOM 231 C THR A 313 -6.149 -2.172 7.066 1.00 72.53 C ATOM 232 O THR A 313 -6.968 -3.090 7.004 1.00 42.42 O ATOM 233 CB THR A 313 -5.758 -1.144 9.306 1.00 43.22 C ATOM 234 OG1 THR A 313 -5.652 0.220 8.881 1.00 23.20 O ATOM 235 CG2 THR A 313 -5.036 -1.325 10.632 1.00 12.23 C ATOM 0 H THR A 313 -3.777 -0.604 7.702 1.00 35.02 H new ATOM 0 HA THR A 313 -5.025 -3.069 8.661 1.00 63.35 H new ATOM 0 HB THR A 313 -6.808 -1.400 9.444 1.00 43.22 H new ATOM 0 HG1 THR A 313 -6.029 0.807 9.569 1.00 23.20 H new ATOM 0 HG21 THR A 313 -5.468 -0.656 11.376 1.00 12.23 H new ATOM 0 HG22 THR A 313 -5.143 -2.357 10.967 1.00 12.23 H new ATOM 0 HG23 THR A 313 -3.979 -1.093 10.505 1.00 12.23 H new ATOM 243 N TYR A 314 -6.059 -1.219 6.145 1.00 25.51 N ATOM 244 CA TYR A 314 -6.937 -1.195 4.982 1.00 13.11 C ATOM 245 C TYR A 314 -6.907 -2.531 4.247 1.00 30.04 C ATOM 246 O TYR A 314 -7.938 -3.178 4.067 1.00 10.14 O ATOM 247 CB TYR A 314 -6.529 -0.068 4.032 1.00 15.11 C ATOM 248 CG TYR A 314 -6.380 1.274 4.712 1.00 21.53 C ATOM 249 CD1 TYR A 314 -7.366 1.757 5.564 1.00 42.10 C ATOM 250 CD2 TYR A 314 -5.251 2.057 4.505 1.00 55.51 C ATOM 251 CE1 TYR A 314 -7.233 2.983 6.187 1.00 63.44 C ATOM 252 CE2 TYR A 314 -5.109 3.284 5.125 1.00 32.32 C ATOM 253 CZ TYR A 314 -6.103 3.742 5.965 1.00 72.02 C ATOM 254 OH TYR A 314 -5.967 4.964 6.584 1.00 32.33 O ATOM 0 H TYR A 314 -5.387 -0.453 6.182 1.00 25.51 H new ATOM 0 HA TYR A 314 -7.954 -1.017 5.331 1.00 13.11 H new ATOM 0 HB2 TYR A 314 -5.585 -0.331 3.555 1.00 15.11 H new ATOM 0 HB3 TYR A 314 -7.274 0.016 3.241 1.00 15.11 H new ATOM 0 HD1 TYR A 314 -8.251 1.164 5.742 1.00 42.10 H new ATOM 0 HD2 TYR A 314 -4.471 1.701 3.848 1.00 55.51 H new ATOM 0 HE1 TYR A 314 -8.010 3.345 6.844 1.00 63.44 H new ATOM 0 HE2 TYR A 314 -4.225 3.881 4.953 1.00 32.32 H new ATOM 0 HH TYR A 314 -5.114 5.370 6.323 1.00 32.33 H new ATOM 264 N GLY A 315 -5.714 -2.939 3.824 1.00 73.52 N ATOM 265 CA GLY A 315 -5.569 -4.197 3.114 1.00 44.54 C ATOM 266 C GLY A 315 -6.084 -4.121 1.690 1.00 43.24 C ATOM 267 O GLY A 315 -5.300 -4.064 0.742 1.00 51.24 O ATOM 0 H GLY A 315 -4.846 -2.421 3.960 1.00 73.52 H new ATOM 0 HA2 GLY A 315 -4.518 -4.485 3.102 1.00 44.54 H new ATOM 0 HA3 GLY A 315 -6.108 -4.978 3.651 1.00 44.54 H new ATOM 271 N ILE A 316 -7.404 -4.122 1.539 1.00 24.21 N ATOM 272 CA ILE A 316 -8.022 -4.054 0.220 1.00 4.04 C ATOM 273 C ILE A 316 -8.435 -2.626 -0.119 1.00 41.12 C ATOM 274 O ILE A 316 -8.584 -2.273 -1.289 1.00 41.14 O ATOM 275 CB ILE A 316 -9.257 -4.970 0.130 1.00 43.53 C ATOM 276 CG1 ILE A 316 -8.876 -6.412 0.469 1.00 64.32 C ATOM 277 CG2 ILE A 316 -9.872 -4.891 -1.260 1.00 23.43 C ATOM 278 CD1 ILE A 316 -10.067 -7.325 0.650 1.00 61.14 C ATOM 0 H ILE A 316 -8.066 -4.169 2.313 1.00 24.21 H new ATOM 0 HA ILE A 316 -7.275 -4.394 -0.498 1.00 4.04 H new ATOM 0 HB ILE A 316 -9.997 -4.631 0.855 1.00 43.53 H new ATOM 0 HG12 ILE A 316 -8.242 -6.808 -0.325 1.00 64.32 H new ATOM 0 HG13 ILE A 316 -8.282 -6.417 1.383 1.00 64.32 H new ATOM 0 HG21 ILE A 316 -10.744 -5.543 -1.310 1.00 23.43 H new ATOM 0 HG22 ILE A 316 -10.175 -3.864 -1.466 1.00 23.43 H new ATOM 0 HG23 ILE A 316 -9.138 -5.209 -2.001 1.00 23.43 H new ATOM 0 HD11 ILE A 316 -9.721 -8.331 0.888 1.00 61.14 H new ATOM 0 HD12 ILE A 316 -10.690 -6.953 1.463 1.00 61.14 H new ATOM 0 HD13 ILE A 316 -10.649 -7.350 -0.271 1.00 61.14 H new ATOM 290 N LYS A 317 -8.618 -1.808 0.912 1.00 74.14 N ATOM 291 CA LYS A 317 -9.011 -0.417 0.724 1.00 1.51 C ATOM 292 C LYS A 317 -7.789 0.471 0.512 1.00 62.34 C ATOM 293 O LYS A 317 -7.903 1.596 0.024 1.00 65.30 O ATOM 294 CB LYS A 317 -9.809 0.077 1.933 1.00 1.32 C ATOM 295 CG LYS A 317 -10.620 -1.012 2.612 1.00 32.13 C ATOM 296 CD LYS A 317 -11.911 -0.463 3.196 1.00 20.41 C ATOM 297 CE LYS A 317 -12.960 -1.554 3.354 1.00 24.32 C ATOM 298 NZ LYS A 317 -14.123 -1.093 4.161 1.00 10.22 N ATOM 0 H LYS A 317 -8.500 -2.085 1.887 1.00 74.14 H new ATOM 0 HA LYS A 317 -9.638 -0.361 -0.166 1.00 1.51 H new ATOM 0 HB2 LYS A 317 -9.122 0.512 2.658 1.00 1.32 H new ATOM 0 HB3 LYS A 317 -10.481 0.873 1.613 1.00 1.32 H new ATOM 0 HG2 LYS A 317 -10.850 -1.798 1.893 1.00 32.13 H new ATOM 0 HG3 LYS A 317 -10.027 -1.469 3.404 1.00 32.13 H new ATOM 0 HD2 LYS A 317 -11.708 -0.008 4.166 1.00 20.41 H new ATOM 0 HD3 LYS A 317 -12.298 0.324 2.549 1.00 20.41 H new ATOM 0 HE2 LYS A 317 -13.304 -1.872 2.370 1.00 24.32 H new ATOM 0 HE3 LYS A 317 -12.509 -2.425 3.831 1.00 24.32 H new ATOM 0 HZ1 LYS A 317 -14.815 -1.865 4.245 1.00 10.22 H new ATOM 0 HZ2 LYS A 317 -13.799 -0.813 5.109 1.00 10.22 H new ATOM 0 HZ3 LYS A 317 -14.569 -0.278 3.693 1.00 10.22 H new ATOM 312 N CYS A 318 -6.619 -0.043 0.878 1.00 32.32 N ATOM 313 CA CYS A 318 -5.375 0.701 0.726 1.00 10.20 C ATOM 314 C CYS A 318 -5.232 1.239 -0.694 1.00 52.35 C ATOM 315 O CYS A 318 -5.266 0.481 -1.663 1.00 31.32 O ATOM 316 CB CYS A 318 -4.179 -0.189 1.068 1.00 24.55 C ATOM 317 SG CYS A 318 -2.579 0.681 1.063 1.00 22.03 S ATOM 0 H CYS A 318 -6.507 -0.973 1.282 1.00 32.32 H new ATOM 0 HA CYS A 318 -5.400 1.546 1.415 1.00 10.20 H new ATOM 0 HB2 CYS A 318 -4.338 -0.630 2.052 1.00 24.55 H new ATOM 0 HB3 CYS A 318 -4.136 -1.011 0.354 1.00 24.55 H new ATOM 322 N ARG A 319 -5.074 2.554 -0.810 1.00 24.11 N ATOM 323 CA ARG A 319 -4.928 3.194 -2.111 1.00 3.44 C ATOM 324 C ARG A 319 -3.530 2.962 -2.677 1.00 43.10 C ATOM 325 O ARG A 319 -3.339 2.928 -3.892 1.00 63.13 O ATOM 326 CB ARG A 319 -5.201 4.695 -1.999 1.00 12.44 C ATOM 327 CG ARG A 319 -5.841 5.292 -3.240 1.00 54.45 C ATOM 328 CD ARG A 319 -5.413 6.737 -3.448 1.00 74.41 C ATOM 329 NE ARG A 319 -6.312 7.450 -4.354 1.00 25.43 N ATOM 330 CZ ARG A 319 -6.262 7.339 -5.676 1.00 24.40 C ATOM 331 NH1 ARG A 319 -5.362 6.548 -6.246 1.00 14.24 N ATOM 332 NH2 ARG A 319 -7.114 8.019 -6.432 1.00 63.23 N ATOM 0 H ARG A 319 -5.044 3.196 -0.018 1.00 24.11 H new ATOM 0 HA ARG A 319 -5.655 2.749 -2.790 1.00 3.44 H new ATOM 0 HB2 ARG A 319 -5.852 4.874 -1.143 1.00 12.44 H new ATOM 0 HB3 ARG A 319 -4.263 5.212 -1.800 1.00 12.44 H new ATOM 0 HG2 ARG A 319 -5.565 4.701 -4.113 1.00 54.45 H new ATOM 0 HG3 ARG A 319 -6.926 5.242 -3.151 1.00 54.45 H new ATOM 0 HD2 ARG A 319 -5.387 7.249 -2.486 1.00 74.41 H new ATOM 0 HD3 ARG A 319 -4.400 6.761 -3.850 1.00 74.41 H new ATOM 0 HE ARG A 319 -7.016 8.066 -3.948 1.00 25.43 H new ATOM 0 HH11 ARG A 319 -4.706 6.023 -5.668 1.00 14.24 H new ATOM 0 HH12 ARG A 319 -5.326 6.465 -7.262 1.00 14.24 H new ATOM 0 HH21 ARG A 319 -7.808 8.627 -5.998 1.00 63.23 H new ATOM 0 HH22 ARG A 319 -7.075 7.933 -7.448 1.00 63.23 H new ATOM 346 N PHE A 320 -2.555 2.805 -1.787 1.00 35.50 N ATOM 347 CA PHE A 320 -1.174 2.577 -2.197 1.00 72.14 C ATOM 348 C PHE A 320 -1.011 1.191 -2.813 1.00 23.42 C ATOM 349 O PHE A 320 -1.960 0.407 -2.867 1.00 22.14 O ATOM 350 CB PHE A 320 -0.233 2.731 -1.001 1.00 61.30 C ATOM 351 CG PHE A 320 0.378 4.099 -0.891 1.00 10.01 C ATOM 352 CD1 PHE A 320 -0.411 5.205 -0.621 1.00 53.11 C ATOM 353 CD2 PHE A 320 1.742 4.278 -1.056 1.00 54.04 C ATOM 354 CE1 PHE A 320 0.148 6.464 -0.520 1.00 55.13 C ATOM 355 CE2 PHE A 320 2.307 5.536 -0.956 1.00 61.34 C ATOM 356 CZ PHE A 320 1.509 6.630 -0.686 1.00 55.05 C ATOM 0 H PHE A 320 -2.696 2.832 -0.777 1.00 35.50 H new ATOM 0 HA PHE A 320 -0.917 3.322 -2.950 1.00 72.14 H new ATOM 0 HB2 PHE A 320 -0.783 2.513 -0.086 1.00 61.30 H new ATOM 0 HB3 PHE A 320 0.564 1.991 -1.078 1.00 61.30 H new ATOM 0 HD1 PHE A 320 -1.476 5.081 -0.488 1.00 53.11 H new ATOM 0 HD2 PHE A 320 2.371 3.425 -1.265 1.00 54.04 H new ATOM 0 HE1 PHE A 320 -0.479 7.318 -0.311 1.00 55.13 H new ATOM 0 HE2 PHE A 320 3.371 5.663 -1.089 1.00 61.34 H new ATOM 0 HZ PHE A 320 1.948 7.613 -0.605 1.00 55.05 H new ATOM 366 N PHE A 321 0.198 0.894 -3.276 1.00 62.31 N ATOM 367 CA PHE A 321 0.487 -0.397 -3.889 1.00 64.52 C ATOM 368 C PHE A 321 1.015 -1.385 -2.853 1.00 60.44 C ATOM 369 O PHE A 321 2.100 -1.203 -2.301 1.00 64.43 O ATOM 370 CB PHE A 321 1.506 -0.232 -5.019 1.00 24.52 C ATOM 371 CG PHE A 321 2.011 -1.538 -5.565 1.00 53.44 C ATOM 372 CD1 PHE A 321 1.133 -2.464 -6.105 1.00 13.11 C ATOM 373 CD2 PHE A 321 3.364 -1.837 -5.540 1.00 73.11 C ATOM 374 CE1 PHE A 321 1.594 -3.666 -6.609 1.00 43.51 C ATOM 375 CE2 PHE A 321 3.830 -3.037 -6.043 1.00 42.34 C ATOM 376 CZ PHE A 321 2.944 -3.953 -6.577 1.00 24.12 C ATOM 0 H PHE A 321 0.994 1.530 -3.238 1.00 62.31 H new ATOM 0 HA PHE A 321 -0.442 -0.792 -4.301 1.00 64.52 H new ATOM 0 HB2 PHE A 321 1.051 0.339 -5.828 1.00 24.52 H new ATOM 0 HB3 PHE A 321 2.351 0.351 -4.653 1.00 24.52 H new ATOM 0 HD1 PHE A 321 0.076 -2.244 -6.133 1.00 13.11 H new ATOM 0 HD2 PHE A 321 4.061 -1.125 -5.123 1.00 73.11 H new ATOM 0 HE1 PHE A 321 0.899 -4.379 -7.027 1.00 43.51 H new ATOM 0 HE2 PHE A 321 4.887 -3.259 -6.019 1.00 42.34 H new ATOM 0 HZ PHE A 321 3.307 -4.892 -6.969 1.00 24.12 H new ATOM 386 N HIS A 322 0.238 -2.432 -2.594 1.00 74.43 N ATOM 387 CA HIS A 322 0.626 -3.450 -1.624 1.00 60.43 C ATOM 388 C HIS A 322 1.579 -4.464 -2.252 1.00 42.52 C ATOM 389 O HIS A 322 1.595 -4.667 -3.466 1.00 22.03 O ATOM 390 CB HIS A 322 -0.611 -4.166 -1.082 1.00 31.35 C ATOM 391 CG HIS A 322 -1.171 -3.538 0.157 1.00 22.34 C ATOM 392 ND1 HIS A 322 -0.910 -4.015 1.425 1.00 13.25 N ATOM 393 CD2 HIS A 322 -1.980 -2.466 0.320 1.00 43.24 C ATOM 394 CE1 HIS A 322 -1.536 -3.263 2.313 1.00 44.31 C ATOM 395 NE2 HIS A 322 -2.192 -2.315 1.668 1.00 54.24 N ATOM 0 H HIS A 322 -0.663 -2.598 -3.042 1.00 74.43 H new ATOM 0 HA HIS A 322 1.140 -2.954 -0.801 1.00 60.43 H new ATOM 0 HB2 HIS A 322 -1.381 -4.178 -1.853 1.00 31.35 H new ATOM 0 HB3 HIS A 322 -0.356 -5.204 -0.870 1.00 31.35 H new ATOM 0 HD1 HIS A 322 -0.325 -4.822 1.643 1.00 13.25 H new ATOM 0 HD2 HIS A 322 -2.384 -1.844 -0.465 1.00 43.24 H new ATOM 0 HE1 HIS A 322 -1.515 -3.400 3.384 1.00 44.31 H new ATOM 404 N PRO A 323 2.394 -5.113 -1.407 1.00 15.44 N ATOM 405 CA PRO A 323 3.365 -6.115 -1.856 1.00 52.33 C ATOM 406 C PRO A 323 2.695 -7.392 -2.348 1.00 33.54 C ATOM 407 O PRO A 323 3.256 -8.126 -3.160 1.00 64.32 O ATOM 408 CB PRO A 323 4.194 -6.394 -0.600 1.00 54.23 C ATOM 409 CG PRO A 323 3.288 -6.056 0.533 1.00 1.32 C ATOM 410 CD PRO A 323 2.429 -4.920 0.053 1.00 51.02 C ATOM 0 HA PRO A 323 3.955 -5.761 -2.702 1.00 52.33 H new ATOM 0 HB2 PRO A 323 4.510 -7.436 -0.557 1.00 54.23 H new ATOM 0 HB3 PRO A 323 5.098 -5.786 -0.579 1.00 54.23 H new ATOM 0 HG2 PRO A 323 2.678 -6.914 0.814 1.00 1.32 H new ATOM 0 HG3 PRO A 323 3.858 -5.768 1.416 1.00 1.32 H new ATOM 0 HD2 PRO A 323 1.430 -4.960 0.488 1.00 51.02 H new ATOM 0 HD3 PRO A 323 2.855 -3.953 0.321 1.00 51.02 H new ATOM 418 N GLU A 324 1.490 -7.652 -1.850 1.00 30.25 N ATOM 419 CA GLU A 324 0.744 -8.844 -2.239 1.00 0.43 C ATOM 420 C GLU A 324 -0.385 -8.488 -3.202 1.00 44.11 C ATOM 421 O GLU A 324 -1.243 -9.318 -3.504 1.00 64.24 O ATOM 422 CB GLU A 324 0.172 -9.541 -1.002 1.00 42.22 C ATOM 423 CG GLU A 324 1.185 -9.721 0.117 1.00 32.02 C ATOM 424 CD GLU A 324 1.353 -11.171 0.524 1.00 21.42 C ATOM 425 OE1 GLU A 324 2.498 -11.669 0.486 1.00 31.32 O ATOM 426 OE2 GLU A 324 0.340 -11.810 0.880 1.00 61.54 O ATOM 0 H GLU A 324 1.010 -7.054 -1.177 1.00 30.25 H new ATOM 0 HA GLU A 324 1.431 -9.523 -2.745 1.00 0.43 H new ATOM 0 HB2 GLU A 324 -0.672 -8.963 -0.627 1.00 42.22 H new ATOM 0 HB3 GLU A 324 -0.215 -10.518 -1.292 1.00 42.22 H new ATOM 0 HG2 GLU A 324 2.148 -9.323 -0.203 1.00 32.02 H new ATOM 0 HG3 GLU A 324 0.871 -9.138 0.983 1.00 32.02 H new