USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 223 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 4 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 33 N CYS A 3 19.341 29.920 13.342 1.00 0.00 N ATOM 34 CA CYS A 3 20.482 30.780 13.701 1.00 0.00 C ATOM 35 C CYS A 3 20.378 32.245 13.216 1.00 0.00 C ATOM 36 O CYS A 3 19.555 32.584 12.361 1.00 0.00 O ATOM 37 CB CYS A 3 21.750 30.116 13.146 1.00 0.00 C ATOM 38 SG CYS A 3 21.861 30.067 11.338 1.00 0.00 S ATOM 0 HA CYS A 3 20.501 30.862 14.788 1.00 0.00 H new ATOM 0 HB2 CYS A 3 22.619 30.647 13.534 1.00 0.00 H new ATOM 0 HB3 CYS A 3 21.804 29.096 13.526 1.00 0.00 H new ATOM 43 N ASN A 4 21.249 33.116 13.748 1.00 0.00 N ATOM 44 CA ASN A 4 21.388 34.541 13.399 1.00 0.00 C ATOM 45 C ASN A 4 22.766 34.791 12.746 1.00 0.00 C ATOM 46 O ASN A 4 23.718 35.266 13.374 1.00 0.00 O ATOM 47 CB ASN A 4 21.131 35.405 14.648 1.00 0.00 C ATOM 48 CG ASN A 4 19.887 34.981 15.406 1.00 0.00 C ATOM 49 OD1 ASN A 4 19.955 34.388 16.472 1.00 0.00 O ATOM 50 ND2 ASN A 4 18.720 35.192 14.850 1.00 0.00 N ATOM 0 H ASN A 4 21.910 32.832 14.471 1.00 0.00 H new ATOM 0 HA ASN A 4 20.642 34.830 12.659 1.00 0.00 H new ATOM 0 HB2 ASN A 4 21.994 35.344 15.311 1.00 0.00 H new ATOM 0 HB3 ASN A 4 21.032 36.448 14.349 1.00 0.00 H new ATOM 0 HD21 ASN A 4 17.870 34.861 15.307 1.00 0.00 H new ATOM 0 HD22 ASN A 4 18.661 35.687 13.960 1.00 0.00 H new ATOM 57 N LEU A 5 22.900 34.379 11.483 1.00 0.00 N ATOM 58 CA LEU A 5 24.181 34.304 10.774 1.00 0.00 C ATOM 59 C LEU A 5 24.805 35.682 10.499 1.00 0.00 C ATOM 60 O LEU A 5 25.993 35.864 10.761 1.00 0.00 O ATOM 61 CB LEU A 5 23.960 33.439 9.519 1.00 0.00 C ATOM 62 CG LEU A 5 25.164 33.103 8.616 1.00 0.00 C ATOM 63 CD1 LEU A 5 25.580 34.252 7.700 1.00 0.00 C ATOM 64 CD2 LEU A 5 26.375 32.601 9.401 1.00 0.00 C ATOM 0 H LEU A 5 22.107 34.083 10.914 1.00 0.00 H new ATOM 0 HA LEU A 5 24.934 33.829 11.402 1.00 0.00 H new ATOM 0 HB2 LEU A 5 23.520 32.496 9.844 1.00 0.00 H new ATOM 0 HB3 LEU A 5 23.216 33.942 8.901 1.00 0.00 H new ATOM 0 HG LEU A 5 24.804 32.291 7.984 1.00 0.00 H new ATOM 0 HD11 LEU A 5 26.432 33.944 7.094 1.00 0.00 H new ATOM 0 HD12 LEU A 5 24.748 34.517 7.048 1.00 0.00 H new ATOM 0 HD13 LEU A 5 25.857 35.116 8.303 1.00 0.00 H new ATOM 0 HD21 LEU A 5 27.190 32.381 8.711 1.00 0.00 H new ATOM 0 HD22 LEU A 5 26.694 33.368 10.107 1.00 0.00 H new ATOM 0 HD23 LEU A 5 26.106 31.696 9.945 1.00 0.00 H new ATOM 76 N ARG A 6 24.028 36.676 10.053 1.00 0.00 N ATOM 77 CA ARG A 6 24.522 38.047 9.801 1.00 0.00 C ATOM 78 C ARG A 6 25.114 38.697 11.059 1.00 0.00 C ATOM 79 O ARG A 6 26.174 39.323 10.970 1.00 0.00 O ATOM 80 CB ARG A 6 23.398 38.875 9.150 1.00 0.00 C ATOM 81 CG ARG A 6 23.758 40.347 8.876 1.00 0.00 C ATOM 82 CD ARG A 6 22.825 40.920 7.801 1.00 0.00 C ATOM 83 NE ARG A 6 23.078 42.342 7.510 1.00 0.00 N ATOM 84 CZ ARG A 6 23.868 42.860 6.588 1.00 0.00 C ATOM 85 NH1 ARG A 6 24.775 42.174 5.953 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 23.726 44.116 6.286 1.00 0.00 N ATOM 0 H ARG A 6 23.035 36.558 9.854 1.00 0.00 H new ATOM 0 HA ARG A 6 25.357 38.005 9.102 1.00 0.00 H new ATOM 0 HB2 ARG A 6 23.116 38.403 8.209 1.00 0.00 H new ATOM 0 HB3 ARG A 6 22.521 38.844 9.797 1.00 0.00 H new ATOM 0 HG2 ARG A 6 23.671 40.929 9.794 1.00 0.00 H new ATOM 0 HG3 ARG A 6 24.795 40.422 8.548 1.00 0.00 H new ATOM 0 HD2 ARG A 6 22.940 40.342 6.884 1.00 0.00 H new ATOM 0 HD3 ARG A 6 21.791 40.801 8.125 1.00 0.00 H new ATOM 0 HE ARG A 6 22.579 43.012 8.096 1.00 0.00 H new ATOM 0 HH11 ARG A 6 24.903 41.183 6.159 1.00 0.00 H new ATOM 0 HH12 ARG A 6 25.358 42.627 5.249 1.00 0.00 H new ATOM 0 HH21 ARG A 6 23.017 44.677 6.758 1.00 0.00 H new ATOM 0 HH22 ARG A 6 24.324 44.541 5.577 1.00 0.00 H new ATOM 100 N ARG A 7 24.508 38.486 12.234 1.00 0.00 N ATOM 101 CA ARG A 7 25.050 38.932 13.531 1.00 0.00 C ATOM 102 C ARG A 7 26.294 38.146 13.932 1.00 0.00 C ATOM 103 O ARG A 7 27.269 38.734 14.403 1.00 0.00 O ATOM 104 CB ARG A 7 23.950 38.810 14.601 1.00 0.00 C ATOM 105 CG ARG A 7 24.350 39.476 15.930 1.00 0.00 C ATOM 106 CD ARG A 7 23.253 39.343 16.990 1.00 0.00 C ATOM 107 NE ARG A 7 23.138 37.964 17.497 1.00 0.00 N ATOM 108 CZ ARG A 7 22.099 37.446 18.118 1.00 0.00 C ATOM 109 NH1 ARG A 7 20.997 38.103 18.325 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 22.151 36.229 18.571 1.00 0.00 N ATOM 0 H ARG A 7 23.617 37.996 12.316 1.00 0.00 H new ATOM 0 HA ARG A 7 25.359 39.973 13.440 1.00 0.00 H new ATOM 0 HB2 ARG A 7 23.033 39.267 14.230 1.00 0.00 H new ATOM 0 HB3 ARG A 7 23.732 37.756 14.776 1.00 0.00 H new ATOM 0 HG2 ARG A 7 25.269 39.023 16.301 1.00 0.00 H new ATOM 0 HG3 ARG A 7 24.562 40.531 15.758 1.00 0.00 H new ATOM 0 HD2 ARG A 7 23.467 40.017 17.819 1.00 0.00 H new ATOM 0 HD3 ARG A 7 22.299 39.653 16.565 1.00 0.00 H new ATOM 0 HE ARG A 7 23.941 37.352 17.353 1.00 0.00 H new ATOM 0 HH11 ARG A 7 20.909 39.066 18.001 1.00 0.00 H new ATOM 0 HH12 ARG A 7 20.220 37.656 18.812 1.00 0.00 H new ATOM 0 HH21 ARG A 7 22.997 35.674 18.446 1.00 0.00 H new ATOM 0 HH22 ARG A 7 21.345 35.829 19.052 1.00 0.00 H new ATOM 124 N CYS A 8 26.273 36.834 13.714 1.00 0.00 N ATOM 125 CA CYS A 8 27.376 35.935 14.049 1.00 0.00 C ATOM 126 C CYS A 8 28.643 36.235 13.230 1.00 0.00 C ATOM 127 O CYS A 8 29.735 36.325 13.787 1.00 0.00 O ATOM 128 CB CYS A 8 26.878 34.514 13.805 1.00 0.00 C ATOM 129 SG CYS A 8 28.093 33.193 13.973 1.00 0.00 S ATOM 0 H CYS A 8 25.476 36.357 13.293 1.00 0.00 H new ATOM 0 HA CYS A 8 27.667 36.072 15.090 1.00 0.00 H new ATOM 0 HB2 CYS A 8 26.061 34.316 14.499 1.00 0.00 H new ATOM 0 HB3 CYS A 8 26.461 34.467 12.799 1.00 0.00 H new ATOM 134 N GLU A 9 28.499 36.480 11.923 1.00 0.00 N ATOM 135 CA GLU A 9 29.608 36.823 11.025 1.00 0.00 C ATOM 136 C GLU A 9 30.315 38.100 11.485 1.00 0.00 C ATOM 137 O GLU A 9 31.541 38.106 11.609 1.00 0.00 O ATOM 138 CB GLU A 9 29.095 36.988 9.581 1.00 0.00 C ATOM 139 CG GLU A 9 29.043 35.664 8.802 1.00 0.00 C ATOM 140 CD GLU A 9 30.367 35.327 8.098 1.00 0.00 C ATOM 141 OE1 GLU A 9 31.457 35.643 8.634 1.00 0.00 O ATOM 142 OE2 GLU A 9 30.320 34.767 6.974 1.00 0.00 O1- ATOM 0 H GLU A 9 27.595 36.445 11.452 1.00 0.00 H new ATOM 0 HA GLU A 9 30.330 36.007 11.053 1.00 0.00 H new ATOM 0 HB2 GLU A 9 28.098 37.428 9.605 1.00 0.00 H new ATOM 0 HB3 GLU A 9 29.740 37.689 9.051 1.00 0.00 H new ATOM 0 HG2 GLU A 9 28.787 34.856 9.487 1.00 0.00 H new ATOM 0 HG3 GLU A 9 28.247 35.717 8.060 1.00 0.00 H new ATOM 149 N LEU A 10 29.554 39.151 11.804 1.00 0.00 N ATOM 150 CA LEU A 10 30.089 40.423 12.289 1.00 0.00 C ATOM 151 C LEU A 10 30.720 40.304 13.696 1.00 0.00 C ATOM 152 O LEU A 10 31.706 40.983 13.990 1.00 0.00 O ATOM 153 CB LEU A 10 28.941 41.450 12.219 1.00 0.00 C ATOM 154 CG LEU A 10 29.314 42.861 12.699 1.00 0.00 C ATOM 155 CD1 LEU A 10 30.411 43.489 11.833 1.00 0.00 C ATOM 156 CD2 LEU A 10 28.093 43.777 12.651 1.00 0.00 C ATOM 0 H LEU A 10 28.537 39.140 11.731 1.00 0.00 H new ATOM 0 HA LEU A 10 30.917 40.754 11.661 1.00 0.00 H new ATOM 0 HB2 LEU A 10 28.589 41.512 11.189 1.00 0.00 H new ATOM 0 HB3 LEU A 10 28.108 41.085 12.819 1.00 0.00 H new ATOM 0 HG LEU A 10 29.681 42.758 13.720 1.00 0.00 H new ATOM 0 HD11 LEU A 10 30.644 44.486 12.207 1.00 0.00 H new ATOM 0 HD12 LEU A 10 31.306 42.868 11.873 1.00 0.00 H new ATOM 0 HD13 LEU A 10 30.064 43.561 10.802 1.00 0.00 H new ATOM 0 HD21 LEU A 10 28.372 44.773 12.994 1.00 0.00 H new ATOM 0 HD22 LEU A 10 27.722 43.836 11.628 1.00 0.00 H new ATOM 0 HD23 LEU A 10 27.312 43.376 13.297 1.00 0.00 H new ATOM 168 N SER A 11 30.194 39.406 14.536 1.00 0.00 N ATOM 169 CA SER A 11 30.699 39.117 15.887 1.00 0.00 C ATOM 170 C SER A 11 32.000 38.290 15.892 1.00 0.00 C ATOM 171 O SER A 11 32.860 38.501 16.751 1.00 0.00 O ATOM 172 CB SER A 11 29.593 38.414 16.686 1.00 0.00 C ATOM 173 OG SER A 11 29.933 38.305 18.054 1.00 0.00 O ATOM 0 H SER A 11 29.381 38.842 14.289 1.00 0.00 H new ATOM 0 HA SER A 11 30.960 40.066 16.356 1.00 0.00 H new ATOM 0 HB2 SER A 11 28.660 38.969 16.585 1.00 0.00 H new ATOM 0 HB3 SER A 11 29.419 37.420 16.273 1.00 0.00 H new ATOM 0 HG SER A 11 29.208 37.855 18.536 1.00 0.00 H new ATOM 179 N CYS A 12 32.192 37.385 14.922 1.00 0.00 N ATOM 180 CA CYS A 12 33.448 36.646 14.729 1.00 0.00 C ATOM 181 C CYS A 12 34.527 37.499 14.031 1.00 0.00 C ATOM 182 O CYS A 12 35.727 37.309 14.255 1.00 0.00 O ATOM 183 CB CYS A 12 33.170 35.370 13.921 1.00 0.00 C ATOM 184 SG CYS A 12 32.045 34.181 14.697 1.00 0.00 S ATOM 0 H CYS A 12 31.472 37.143 14.242 1.00 0.00 H new ATOM 0 HA CYS A 12 33.838 36.385 15.713 1.00 0.00 H new ATOM 0 HB2 CYS A 12 32.756 35.657 12.954 1.00 0.00 H new ATOM 0 HB3 CYS A 12 34.119 34.871 13.726 1.00 0.00 H new ATOM 189 N ARG A 13 34.113 38.487 13.222 1.00 0.00 N ATOM 190 CA ARG A 13 35.016 39.395 12.486 1.00 0.00 C ATOM 191 C ARG A 13 35.947 40.176 13.422 1.00 0.00 C ATOM 192 O ARG A 13 37.122 40.343 13.106 1.00 0.00 O ATOM 193 CB ARG A 13 34.170 40.315 11.582 1.00 0.00 C ATOM 194 CG ARG A 13 34.930 40.851 10.356 1.00 0.00 C ATOM 195 CD ARG A 13 33.971 41.387 9.277 1.00 0.00 C ATOM 196 NE ARG A 13 33.172 40.317 8.645 1.00 0.00 N ATOM 197 CZ ARG A 13 32.062 40.450 7.945 1.00 0.00 C ATOM 198 NH1 ARG A 13 31.494 41.596 7.720 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 31.486 39.398 7.440 1.00 0.00 N ATOM 0 H ARG A 13 33.126 38.683 13.056 1.00 0.00 H new ATOM 0 HA ARG A 13 35.682 38.804 11.857 1.00 0.00 H new ATOM 0 HB2 ARG A 13 33.292 39.767 11.242 1.00 0.00 H new ATOM 0 HB3 ARG A 13 33.811 41.158 12.172 1.00 0.00 H new ATOM 0 HG2 ARG A 13 35.607 41.646 10.668 1.00 0.00 H new ATOM 0 HG3 ARG A 13 35.545 40.056 9.933 1.00 0.00 H new ATOM 0 HD2 ARG A 13 33.300 42.120 9.724 1.00 0.00 H new ATOM 0 HD3 ARG A 13 34.546 41.907 8.511 1.00 0.00 H new ATOM 0 HE ARG A 13 33.519 39.365 8.764 1.00 0.00 H new ATOM 0 HH11 ARG A 13 31.907 42.451 8.092 1.00 0.00 H new ATOM 0 HH12 ARG A 13 30.635 41.641 7.171 1.00 0.00 H new ATOM 0 HH21 ARG A 13 31.893 38.474 7.586 1.00 0.00 H new ATOM 0 HH22 ARG A 13 30.628 39.497 6.898 1.00 0.00 H new ATOM 213 N SER A 14 35.474 40.531 14.619 1.00 0.00 N ATOM 214 CA SER A 14 36.244 41.181 15.699 1.00 0.00 C ATOM 215 C SER A 14 37.363 40.315 16.307 1.00 0.00 C ATOM 216 O SER A 14 38.165 40.825 17.094 1.00 0.00 O ATOM 217 CB SER A 14 35.289 41.595 16.827 1.00 0.00 C ATOM 218 OG SER A 14 34.212 42.357 16.320 1.00 0.00 O ATOM 0 H SER A 14 34.501 40.369 14.880 1.00 0.00 H new ATOM 0 HA SER A 14 36.731 42.037 15.233 1.00 0.00 H new ATOM 0 HB2 SER A 14 34.907 40.707 17.330 1.00 0.00 H new ATOM 0 HB3 SER A 14 35.831 42.175 17.574 1.00 0.00 H new ATOM 0 HG SER A 14 33.615 42.609 17.055 1.00 0.00 H new ATOM 224 N LEU A 15 37.406 39.016 15.978 1.00 0.00 N ATOM 225 CA LEU A 15 38.419 38.043 16.418 1.00 0.00 C ATOM 226 C LEU A 15 39.447 37.718 15.315 1.00 0.00 C ATOM 227 O LEU A 15 40.571 37.306 15.618 1.00 0.00 O ATOM 228 CB LEU A 15 37.724 36.731 16.845 1.00 0.00 C ATOM 229 CG LEU A 15 36.507 36.853 17.775 1.00 0.00 C ATOM 230 CD1 LEU A 15 35.910 35.470 18.029 1.00 0.00 C ATOM 231 CD2 LEU A 15 36.880 37.475 19.120 1.00 0.00 C ATOM 0 H LEU A 15 36.704 38.595 15.370 1.00 0.00 H new ATOM 0 HA LEU A 15 38.953 38.495 17.254 1.00 0.00 H new ATOM 0 HB2 LEU A 15 37.409 36.206 15.943 1.00 0.00 H new ATOM 0 HB3 LEU A 15 38.464 36.101 17.338 1.00 0.00 H new ATOM 0 HG LEU A 15 35.783 37.501 17.280 1.00 0.00 H new ATOM 0 HD11 LEU A 15 35.047 35.562 18.689 1.00 0.00 H new ATOM 0 HD12 LEU A 15 35.597 35.029 17.082 1.00 0.00 H new ATOM 0 HD13 LEU A 15 36.659 34.831 18.497 1.00 0.00 H new ATOM 0 HD21 LEU A 15 35.992 37.544 19.748 1.00 0.00 H new ATOM 0 HD22 LEU A 15 37.627 36.853 19.614 1.00 0.00 H new ATOM 0 HD23 LEU A 15 37.288 38.473 18.959 1.00 0.00 H new ATOM 243 N GLY A 16 39.048 37.843 14.041 1.00 0.00 N ATOM 244 CA GLY A 16 39.827 37.398 12.875 1.00 0.00 C ATOM 245 C GLY A 16 39.356 36.057 12.282 1.00 0.00 C ATOM 246 O GLY A 16 40.151 35.338 11.665 1.00 0.00 O ATOM 0 H GLY A 16 38.155 38.265 13.786 1.00 0.00 H new ATOM 0 HA2 GLY A 16 39.774 38.164 12.102 1.00 0.00 H new ATOM 0 HA3 GLY A 16 40.874 37.308 13.163 1.00 0.00 H new ATOM 250 N LEU A 17 38.082 35.691 12.472 1.00 0.00 N ATOM 251 CA LEU A 17 37.495 34.448 11.955 1.00 0.00 C ATOM 252 C LEU A 17 36.080 34.656 11.390 1.00 0.00 C ATOM 253 O LEU A 17 35.432 35.672 11.643 1.00 0.00 O ATOM 254 CB LEU A 17 37.640 33.278 12.957 1.00 0.00 C ATOM 255 CG LEU A 17 37.659 33.492 14.483 1.00 0.00 C ATOM 256 CD1 LEU A 17 37.535 32.142 15.196 1.00 0.00 C ATOM 257 CD2 LEU A 17 38.975 34.060 15.026 1.00 0.00 C ATOM 0 H LEU A 17 37.419 36.260 12.998 1.00 0.00 H new ATOM 0 HA LEU A 17 38.080 34.139 11.089 1.00 0.00 H new ATOM 0 HB2 LEU A 17 36.823 32.587 12.749 1.00 0.00 H new ATOM 0 HB3 LEU A 17 38.566 32.763 12.703 1.00 0.00 H new ATOM 0 HG LEU A 17 36.840 34.187 14.666 1.00 0.00 H new ATOM 0 HD11 LEU A 17 37.549 32.298 16.275 1.00 0.00 H new ATOM 0 HD12 LEU A 17 36.598 31.664 14.910 1.00 0.00 H new ATOM 0 HD13 LEU A 17 38.370 31.502 14.911 1.00 0.00 H new ATOM 0 HD21 LEU A 17 38.901 34.179 16.107 1.00 0.00 H new ATOM 0 HD22 LEU A 17 39.791 33.376 14.791 1.00 0.00 H new ATOM 0 HD23 LEU A 17 39.170 35.029 14.567 1.00 0.00 H new ATOM 269 N LEU A 18 35.649 33.724 10.542 1.00 0.00 N ATOM 270 CA LEU A 18 34.333 33.694 9.887 1.00 0.00 C ATOM 271 C LEU A 18 33.251 33.147 10.838 1.00 0.00 C ATOM 272 O LEU A 18 33.553 32.344 11.723 1.00 0.00 O ATOM 273 CB LEU A 18 34.505 32.912 8.564 1.00 0.00 C ATOM 274 CG LEU A 18 33.237 32.533 7.769 1.00 0.00 C ATOM 275 CD1 LEU A 18 33.558 32.457 6.277 1.00 0.00 C ATOM 276 CD2 LEU A 18 32.687 31.157 8.156 1.00 0.00 C ATOM 0 H LEU A 18 36.232 32.930 10.277 1.00 0.00 H new ATOM 0 HA LEU A 18 33.972 34.692 9.641 1.00 0.00 H new ATOM 0 HB2 LEU A 18 35.144 33.504 7.909 1.00 0.00 H new ATOM 0 HB3 LEU A 18 35.044 31.992 8.789 1.00 0.00 H new ATOM 0 HG LEU A 18 32.500 33.303 7.998 1.00 0.00 H new ATOM 0 HD11 LEU A 18 32.658 32.189 5.724 1.00 0.00 H new ATOM 0 HD12 LEU A 18 33.920 33.426 5.933 1.00 0.00 H new ATOM 0 HD13 LEU A 18 34.326 31.702 6.108 1.00 0.00 H new ATOM 0 HD21 LEU A 18 31.796 30.942 7.566 1.00 0.00 H new ATOM 0 HD22 LEU A 18 33.443 30.396 7.962 1.00 0.00 H new ATOM 0 HD23 LEU A 18 32.431 31.152 9.215 1.00 0.00 H new ATOM 288 N GLY A 19 31.997 33.579 10.656 1.00 0.00 N ATOM 289 CA GLY A 19 30.829 33.056 11.380 1.00 0.00 C ATOM 290 C GLY A 19 30.180 31.874 10.651 1.00 0.00 C ATOM 291 O GLY A 19 29.840 31.983 9.469 1.00 0.00 O ATOM 0 H GLY A 19 31.760 34.315 9.990 1.00 0.00 H new ATOM 0 HA2 GLY A 19 31.133 32.743 12.379 1.00 0.00 H new ATOM 0 HA3 GLY A 19 30.095 33.852 11.505 1.00 0.00 H new ATOM 295 N LYS A 20 29.995 30.751 11.353 1.00 0.00 N ATOM 296 CA LYS A 20 29.549 29.461 10.810 1.00 0.00 C ATOM 297 C LYS A 20 28.315 28.946 11.561 1.00 0.00 C ATOM 298 O LYS A 20 28.378 28.626 12.748 1.00 0.00 O ATOM 299 CB LYS A 20 30.740 28.482 10.887 1.00 0.00 C ATOM 300 CG LYS A 20 30.636 27.270 9.947 1.00 0.00 C ATOM 301 CD LYS A 20 30.780 27.685 8.475 1.00 0.00 C ATOM 302 CE LYS A 20 30.918 26.463 7.561 1.00 0.00 C ATOM 303 NZ LYS A 20 30.963 26.870 6.138 1.00 0.00 N1+ ATOM 0 H LYS A 20 30.159 30.713 12.359 1.00 0.00 H new ATOM 0 HA LYS A 20 29.240 29.566 9.770 1.00 0.00 H new ATOM 0 HB2 LYS A 20 31.656 29.026 10.656 1.00 0.00 H new ATOM 0 HB3 LYS A 20 30.832 28.123 11.912 1.00 0.00 H new ATOM 0 HG2 LYS A 20 31.410 26.545 10.199 1.00 0.00 H new ATOM 0 HG3 LYS A 20 29.676 26.775 10.094 1.00 0.00 H new ATOM 0 HD2 LYS A 20 29.911 28.270 8.174 1.00 0.00 H new ATOM 0 HD3 LYS A 20 31.653 28.328 8.360 1.00 0.00 H new ATOM 0 HE2 LYS A 20 31.825 25.914 7.815 1.00 0.00 H new ATOM 0 HE3 LYS A 20 30.079 25.786 7.723 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 31.057 26.026 5.538 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 30.086 27.373 5.893 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 31.778 27.498 5.982 1.00 0.00 H new ATOM 317 N CYS A 21 27.173 28.901 10.873 1.00 0.00 N ATOM 318 CA CYS A 21 25.900 28.448 11.440 1.00 0.00 C ATOM 319 C CYS A 21 25.729 26.925 11.358 1.00 0.00 C ATOM 320 O CYS A 21 26.015 26.303 10.325 1.00 0.00 O ATOM 321 CB CYS A 21 24.733 29.194 10.773 1.00 0.00 C ATOM 322 SG CYS A 21 23.081 28.476 10.996 1.00 0.00 S ATOM 0 H CYS A 21 27.104 29.181 9.895 1.00 0.00 H new ATOM 0 HA CYS A 21 25.902 28.689 12.503 1.00 0.00 H new ATOM 0 HB2 CYS A 21 24.716 30.214 11.156 1.00 0.00 H new ATOM 0 HB3 CYS A 21 24.936 29.259 9.704 1.00 0.00 H new ATOM 327 N ILE A 22 25.193 26.363 12.444 1.00 0.00 N ATOM 328 CA ILE A 22 24.710 24.989 12.581 1.00 0.00 C ATOM 329 C ILE A 22 23.279 25.064 13.131 1.00 0.00 C ATOM 330 O ILE A 22 23.058 25.320 14.313 1.00 0.00 O ATOM 331 CB ILE A 22 25.652 24.141 13.465 1.00 0.00 C ATOM 332 CG1 ILE A 22 27.067 24.101 12.842 1.00 0.00 C ATOM 333 CG2 ILE A 22 25.079 22.718 13.636 1.00 0.00 C ATOM 334 CD1 ILE A 22 28.087 23.338 13.685 1.00 0.00 C ATOM 0 H ILE A 22 25.078 26.892 13.308 1.00 0.00 H new ATOM 0 HA ILE A 22 24.701 24.482 11.616 1.00 0.00 H new ATOM 0 HB ILE A 22 25.727 24.597 14.452 1.00 0.00 H new ATOM 0 HG12 ILE A 22 27.007 23.641 11.856 1.00 0.00 H new ATOM 0 HG13 ILE A 22 27.420 25.122 12.697 1.00 0.00 H new ATOM 0 HG21 ILE A 22 25.750 22.128 14.260 1.00 0.00 H new ATOM 0 HG22 ILE A 22 24.099 22.775 14.110 1.00 0.00 H new ATOM 0 HG23 ILE A 22 24.983 22.245 12.659 1.00 0.00 H new ATOM 0 HD11 ILE A 22 29.056 23.352 13.185 1.00 0.00 H new ATOM 0 HD12 ILE A 22 28.176 23.810 14.663 1.00 0.00 H new ATOM 0 HD13 ILE A 22 27.758 22.306 13.809 1.00 0.00 H new ATOM 346 N GLY A 23 22.321 24.901 12.219 1.00 0.00 N ATOM 347 CA GLY A 23 20.874 24.827 12.419 1.00 0.00 C ATOM 348 C GLY A 23 20.293 26.026 13.159 1.00 0.00 C ATOM 349 O GLY A 23 19.845 27.013 12.571 1.00 0.00 O ATOM 0 H GLY A 23 22.560 24.809 11.232 1.00 0.00 H new ATOM 0 HA2 GLY A 23 20.386 24.740 11.448 1.00 0.00 H new ATOM 0 HA3 GLY A 23 20.640 23.920 12.976 1.00 0.00 H new ATOM 353 N GLU A 24 20.276 25.901 14.479 1.00 0.00 N ATOM 354 CA GLU A 24 19.703 26.851 15.421 1.00 0.00 C ATOM 355 C GLU A 24 20.689 27.917 15.930 1.00 0.00 C ATOM 356 O GLU A 24 20.258 28.929 16.483 1.00 0.00 O ATOM 357 CB GLU A 24 19.154 26.008 16.568 1.00 0.00 C ATOM 358 CG GLU A 24 18.427 26.844 17.630 1.00 0.00 C ATOM 359 CD GLU A 24 17.531 25.963 18.491 1.00 0.00 C ATOM 360 OE1 GLU A 24 16.349 25.761 18.120 1.00 0.00 O ATOM 361 OE2 GLU A 24 18.006 25.435 19.525 1.00 0.00 O1- ATOM 0 H GLU A 24 20.683 25.091 14.946 1.00 0.00 H new ATOM 0 HA GLU A 24 18.931 27.437 14.923 1.00 0.00 H new ATOM 0 HB2 GLU A 24 18.467 25.262 16.168 1.00 0.00 H new ATOM 0 HB3 GLU A 24 19.974 25.466 17.039 1.00 0.00 H new ATOM 0 HG2 GLU A 24 19.156 27.354 18.259 1.00 0.00 H new ATOM 0 HG3 GLU A 24 17.829 27.616 17.145 1.00 0.00 H new ATOM 368 N LYS A 25 21.999 27.719 15.754 1.00 0.00 N ATOM 369 CA LYS A 25 23.049 28.531 16.402 1.00 0.00 C ATOM 370 C LYS A 25 24.266 28.755 15.511 1.00 0.00 C ATOM 371 O LYS A 25 24.327 28.238 14.397 1.00 0.00 O ATOM 372 CB LYS A 25 23.382 27.918 17.763 1.00 0.00 C ATOM 373 CG LYS A 25 23.865 26.464 17.694 1.00 0.00 C ATOM 374 CD LYS A 25 24.071 26.000 19.135 1.00 0.00 C ATOM 375 CE LYS A 25 24.440 24.513 19.152 1.00 0.00 C ATOM 376 NZ LYS A 25 24.558 23.971 20.525 1.00 0.00 N1+ ATOM 0 H LYS A 25 22.370 26.984 15.152 1.00 0.00 H new ATOM 0 HA LYS A 25 22.667 29.538 16.569 1.00 0.00 H new ATOM 0 HB2 LYS A 25 24.151 28.523 18.243 1.00 0.00 H new ATOM 0 HB3 LYS A 25 22.497 27.966 18.397 1.00 0.00 H new ATOM 0 HG2 LYS A 25 23.132 25.837 17.187 1.00 0.00 H new ATOM 0 HG3 LYS A 25 24.793 26.391 17.128 1.00 0.00 H new ATOM 0 HD2 LYS A 25 24.860 26.586 19.606 1.00 0.00 H new ATOM 0 HD3 LYS A 25 23.162 26.166 19.714 1.00 0.00 H new ATOM 0 HE2 LYS A 25 23.684 23.949 18.606 1.00 0.00 H new ATOM 0 HE3 LYS A 25 25.385 24.371 18.627 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 24.809 22.963 20.480 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 25.298 24.489 21.040 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 23.650 24.080 21.020 1.00 0.00 H new ATOM 390 N CYS A 26 25.222 29.562 15.964 1.00 0.00 N ATOM 391 CA CYS A 26 26.354 29.991 15.147 1.00 0.00 C ATOM 392 C CYS A 26 27.612 30.330 15.967 1.00 0.00 C ATOM 393 O CYS A 26 27.585 31.139 16.900 1.00 0.00 O ATOM 394 CB CYS A 26 25.894 31.149 14.253 1.00 0.00 C ATOM 395 SG CYS A 26 27.099 31.707 13.026 1.00 0.00 S ATOM 0 H CYS A 26 25.233 29.938 16.912 1.00 0.00 H new ATOM 0 HA CYS A 26 26.670 29.155 14.523 1.00 0.00 H new ATOM 0 HB2 CYS A 26 24.985 30.846 13.733 1.00 0.00 H new ATOM 0 HB3 CYS A 26 25.630 31.994 14.889 1.00 0.00 H new ATOM 400 N GLU A 27 28.722 29.703 15.587 1.00 0.00 N ATOM 401 CA GLU A 27 30.045 29.827 16.204 1.00 0.00 C ATOM 402 C GLU A 27 31.072 30.361 15.194 1.00 0.00 C ATOM 403 O GLU A 27 30.733 30.701 14.060 1.00 0.00 O ATOM 404 CB GLU A 27 30.483 28.461 16.770 1.00 0.00 C ATOM 405 CG GLU A 27 29.511 27.832 17.780 1.00 0.00 C ATOM 406 CD GLU A 27 29.405 28.568 19.126 1.00 0.00 C ATOM 407 OE1 GLU A 27 28.659 28.080 20.011 1.00 0.00 O ATOM 408 OE2 GLU A 27 30.036 29.637 19.333 1.00 0.00 O1- ATOM 0 H GLU A 27 28.726 29.058 14.797 1.00 0.00 H new ATOM 0 HA GLU A 27 29.988 30.544 17.023 1.00 0.00 H new ATOM 0 HB2 GLU A 27 30.619 27.768 15.940 1.00 0.00 H new ATOM 0 HB3 GLU A 27 31.455 28.579 17.249 1.00 0.00 H new ATOM 0 HG2 GLU A 27 28.520 27.788 17.328 1.00 0.00 H new ATOM 0 HG3 GLU A 27 29.822 26.804 17.969 1.00 0.00 H new ATOM 415 N CYS A 28 32.339 30.450 15.601 1.00 0.00 N ATOM 416 CA CYS A 28 33.424 30.947 14.754 1.00 0.00 C ATOM 417 C CYS A 28 34.371 29.817 14.294 1.00 0.00 C ATOM 418 O CYS A 28 34.415 28.739 14.899 1.00 0.00 O ATOM 419 CB CYS A 28 34.149 32.088 15.480 1.00 0.00 C ATOM 420 SG CYS A 28 33.103 33.369 16.239 1.00 0.00 S ATOM 0 H CYS A 28 32.643 30.177 16.535 1.00 0.00 H new ATOM 0 HA CYS A 28 33.003 31.348 13.832 1.00 0.00 H new ATOM 0 HB2 CYS A 28 34.773 31.652 16.260 1.00 0.00 H new ATOM 0 HB3 CYS A 28 34.818 32.572 14.769 1.00 0.00 H new ATOM 425 N VAL A 29 35.139 30.060 13.223 1.00 0.00 N ATOM 426 CA VAL A 29 36.095 29.095 12.622 1.00 0.00 C ATOM 427 C VAL A 29 37.521 29.670 12.476 1.00 0.00 C ATOM 428 O VAL A 29 37.719 30.562 11.654 1.00 0.00 O ATOM 429 CB VAL A 29 35.584 28.602 11.249 1.00 0.00 C ATOM 430 CG1 VAL A 29 34.440 27.595 11.405 1.00 0.00 C ATOM 431 CG2 VAL A 29 35.097 29.724 10.320 1.00 0.00 C ATOM 0 H VAL A 29 35.119 30.954 12.732 1.00 0.00 H new ATOM 0 HA VAL A 29 36.156 28.254 13.313 1.00 0.00 H new ATOM 0 HB VAL A 29 36.456 28.136 10.791 1.00 0.00 H new ATOM 0 HG11 VAL A 29 34.105 27.269 10.420 1.00 0.00 H new ATOM 0 HG12 VAL A 29 34.789 26.733 11.973 1.00 0.00 H new ATOM 0 HG13 VAL A 29 33.611 28.066 11.933 1.00 0.00 H new ATOM 0 HG21 VAL A 29 34.755 29.294 9.378 1.00 0.00 H new ATOM 0 HG22 VAL A 29 34.274 30.258 10.795 1.00 0.00 H new ATOM 0 HG23 VAL A 29 35.916 30.417 10.127 1.00 0.00 H new ATOM 441 N PRO A 30 38.554 29.194 13.205 1.00 0.00 N ATOM 442 CA PRO A 30 39.906 29.789 13.211 1.00 0.00 C ATOM 443 C PRO A 30 40.761 29.632 11.933 1.00 0.00 C ATOM 444 O PRO A 30 41.984 29.812 11.967 1.00 0.00 O ATOM 445 CB PRO A 30 40.585 29.253 14.482 1.00 0.00 C ATOM 446 CG PRO A 30 39.892 27.916 14.716 1.00 0.00 C ATOM 447 CD PRO A 30 38.460 28.203 14.271 1.00 0.00 C ATOM 0 HA PRO A 30 39.805 30.874 13.216 1.00 0.00 H new ATOM 0 HB2 PRO A 30 41.659 29.130 14.342 1.00 0.00 H new ATOM 0 HB3 PRO A 30 40.449 29.929 15.326 1.00 0.00 H new ATOM 0 HG2 PRO A 30 40.346 27.116 14.131 1.00 0.00 H new ATOM 0 HG3 PRO A 30 39.939 27.612 15.762 1.00 0.00 H new ATOM 0 HD2 PRO A 30 37.974 27.295 13.916 1.00 0.00 H new ATOM 0 HD3 PRO A 30 37.863 28.580 15.101 1.00 0.00 H new ATOM 455 N TYR A 31 40.122 29.362 10.795 1.00 0.00 N ATOM 456 CA TYR A 31 40.710 29.379 9.448 1.00 0.00 C ATOM 457 C TYR A 31 41.264 30.762 9.070 1.00 0.00 C ATOM 458 O TYR A 31 40.645 31.808 9.380 1.00 0.00 O ATOM 459 CB TYR A 31 39.683 28.904 8.404 1.00 0.00 C ATOM 460 CG TYR A 31 39.131 27.495 8.566 1.00 0.00 C ATOM 461 CD1 TYR A 31 40.003 26.396 8.698 1.00 0.00 C ATOM 462 CD2 TYR A 31 37.744 27.267 8.487 1.00 0.00 C ATOM 463 CE1 TYR A 31 39.494 25.085 8.770 1.00 0.00 C ATOM 464 CE2 TYR A 31 37.228 25.957 8.562 1.00 0.00 C ATOM 465 CZ TYR A 31 38.103 24.860 8.702 1.00 0.00 C ATOM 466 OH TYR A 31 37.615 23.600 8.809 1.00 0.00 O ATOM 467 OXT TYR A 31 42.339 30.812 8.431 1.00 0.00 O1- ATOM 0 H TYR A 31 39.133 29.113 10.782 1.00 0.00 H new ATOM 0 HA TYR A 31 41.553 28.688 9.457 1.00 0.00 H new ATOM 0 HB2 TYR A 31 38.844 29.599 8.414 1.00 0.00 H new ATOM 0 HB3 TYR A 31 40.144 28.976 7.419 1.00 0.00 H new ATOM 0 HD1 TYR A 31 41.069 26.560 8.744 1.00 0.00 H new ATOM 0 HD2 TYR A 31 37.070 28.102 8.368 1.00 0.00 H new ATOM 0 HE1 TYR A 31 40.170 24.250 8.878 1.00 0.00 H new ATOM 0 HE2 TYR A 31 36.162 25.794 8.512 1.00 0.00 H new ATOM 0 HH TYR A 31 36.637 23.621 8.743 1.00 0.00 H new