USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 174 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 1 GLU N :NH3+ 140:sc= 0.0285 (180deg=0) USER MOD Single : A 5 SER OG : rot 44:sc= 0.394 USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= -0.354 X(o=-0.35,f=-0.34) USER MOD Single : A 20 SER OG : rot 22:sc= 0.00375 USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.124 USER MOD Single : A 27 HIS : no HE2:sc= -2.82 K(o=-2.8,f=-3.5) USER MOD Single : A 28 HIS : no HD1:sc= -0.509 X(o=-0.51,f=-0.11) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot -66:sc= 0.463 USER MOD Single : A 33 ASN : amide:sc=-0.00798 K(o=-0.008,f=-0.77) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 2.593 -1.189 -1.245 1.00 43.24 N ATOM 2 CA GLU A 1 2.321 -0.125 -2.205 1.00 61.43 C ATOM 3 C GLU A 1 1.597 -0.672 -3.432 1.00 70.12 C ATOM 4 O GLU A 1 1.856 -1.793 -3.871 1.00 10.11 O ATOM 5 CB GLU A 1 3.624 0.555 -2.630 1.00 24.23 C ATOM 6 CG GLU A 1 3.415 1.880 -3.343 1.00 1.12 C ATOM 7 CD GLU A 1 4.625 2.304 -4.153 1.00 11.12 C ATOM 8 OE1 GLU A 1 5.744 2.291 -3.600 1.00 2.03 O ATOM 9 OE2 GLU A 1 4.451 2.649 -5.341 1.00 25.13 O ATOM 0 H1 GLU A 1 3.540 -1.055 -0.837 1.00 43.24 H new ATOM 0 H2 GLU A 1 1.882 -1.162 -0.486 1.00 43.24 H new ATOM 0 H3 GLU A 1 2.551 -2.110 -1.726 1.00 43.24 H new ATOM 0 HA GLU A 1 1.677 0.610 -1.721 1.00 61.43 H new ATOM 0 HB2 GLU A 1 4.242 0.721 -1.748 1.00 24.23 H new ATOM 0 HB3 GLU A 1 4.178 -0.117 -3.285 1.00 24.23 H new ATOM 0 HG2 GLU A 1 2.551 1.801 -4.002 1.00 1.12 H new ATOM 0 HG3 GLU A 1 3.186 2.652 -2.608 1.00 1.12 H new ATOM 16 N ASP A 2 0.688 0.127 -3.980 1.00 45.04 N ATOM 17 CA ASP A 2 -0.074 -0.275 -5.157 1.00 24.31 C ATOM 18 C ASP A 2 0.853 -0.548 -6.338 1.00 2.24 C ATOM 19 O ASP A 2 1.656 0.304 -6.720 1.00 55.34 O ATOM 20 CB ASP A 2 -1.088 0.807 -5.528 1.00 74.03 C ATOM 21 CG ASP A 2 -0.465 2.187 -5.595 1.00 44.11 C ATOM 22 OD1 ASP A 2 -0.109 2.624 -6.710 1.00 5.44 O ATOM 23 OD2 ASP A 2 -0.333 2.830 -4.533 1.00 13.40 O ATOM 0 H ASP A 2 0.461 1.057 -3.628 1.00 45.04 H new ATOM 0 HA ASP A 2 -0.607 -1.195 -4.917 1.00 24.31 H new ATOM 0 HB2 ASP A 2 -1.535 0.566 -6.493 1.00 74.03 H new ATOM 0 HB3 ASP A 2 -1.895 0.811 -4.795 1.00 74.03 H new ATOM 28 N CYS A 3 0.738 -1.741 -6.910 1.00 60.25 N ATOM 29 CA CYS A 3 1.566 -2.128 -8.047 1.00 11.34 C ATOM 30 C CYS A 3 1.308 -1.216 -9.243 1.00 1.23 C ATOM 31 O CYS A 3 2.175 -0.441 -9.644 1.00 42.03 O ATOM 32 CB CYS A 3 1.292 -3.583 -8.432 1.00 40.33 C ATOM 33 SG CYS A 3 2.639 -4.369 -9.373 1.00 44.32 S ATOM 0 H CYS A 3 0.079 -2.458 -6.605 1.00 60.25 H new ATOM 0 HA CYS A 3 2.611 -2.027 -7.755 1.00 11.34 H new ATOM 0 HB2 CYS A 3 1.112 -4.160 -7.525 1.00 40.33 H new ATOM 0 HB3 CYS A 3 0.377 -3.625 -9.023 1.00 40.33 H new ATOM 38 N GLY A 4 0.108 -1.314 -9.808 1.00 24.44 N ATOM 39 CA GLY A 4 -0.243 -0.493 -10.952 1.00 24.45 C ATOM 40 C GLY A 4 -1.738 -0.280 -11.075 1.00 13.11 C ATOM 41 O GLY A 4 -2.489 -0.543 -10.136 1.00 12.34 O ATOM 0 H GLY A 4 -0.627 -1.947 -9.494 1.00 24.44 H new ATOM 0 HA2 GLY A 4 0.253 0.474 -10.867 1.00 24.45 H new ATOM 0 HA3 GLY A 4 0.130 -0.964 -11.862 1.00 24.45 H new ATOM 45 N SER A 5 -2.172 0.200 -12.236 1.00 73.41 N ATOM 46 CA SER A 5 -3.588 0.454 -12.477 1.00 62.31 C ATOM 47 C SER A 5 -4.395 -0.837 -12.383 1.00 32.41 C ATOM 48 O SER A 5 -4.504 -1.587 -13.354 1.00 3.24 O ATOM 49 CB SER A 5 -3.786 1.093 -13.853 1.00 1.34 C ATOM 50 OG SER A 5 -3.145 0.336 -14.864 1.00 72.34 O ATOM 0 H SER A 5 -1.564 0.421 -13.024 1.00 73.41 H new ATOM 0 HA SER A 5 -3.944 1.142 -11.710 1.00 62.31 H new ATOM 0 HB2 SER A 5 -4.851 1.170 -14.072 1.00 1.34 H new ATOM 0 HB3 SER A 5 -3.388 2.108 -13.847 1.00 1.34 H new ATOM 0 HG SER A 5 -3.329 -0.617 -14.726 1.00 72.34 H new ATOM 56 N ASP A 6 -4.960 -1.090 -11.207 1.00 63.13 N ATOM 57 CA ASP A 6 -5.759 -2.290 -10.985 1.00 4.32 C ATOM 58 C ASP A 6 -4.906 -3.546 -11.134 1.00 2.25 C ATOM 59 O ASP A 6 -5.396 -4.596 -11.549 1.00 30.44 O ATOM 60 CB ASP A 6 -6.932 -2.336 -11.965 1.00 0.23 C ATOM 61 CG ASP A 6 -7.587 -0.981 -12.147 1.00 73.05 C ATOM 62 OD1 ASP A 6 -7.879 -0.615 -13.305 1.00 12.10 O ATOM 63 OD2 ASP A 6 -7.807 -0.286 -11.133 1.00 75.30 O ATOM 0 H ASP A 6 -4.879 -0.480 -10.393 1.00 63.13 H new ATOM 0 HA ASP A 6 -6.147 -2.255 -9.967 1.00 4.32 H new ATOM 0 HB2 ASP A 6 -6.581 -2.699 -12.931 1.00 0.23 H new ATOM 0 HB3 ASP A 6 -7.674 -3.050 -11.606 1.00 0.23 H new ATOM 68 N CYS A 7 -3.627 -3.430 -10.793 1.00 64.00 N ATOM 69 CA CYS A 7 -2.704 -4.555 -10.890 1.00 12.23 C ATOM 70 C CYS A 7 -2.323 -5.066 -9.503 1.00 70.44 C ATOM 71 O CYS A 7 -2.461 -4.355 -8.509 1.00 20.13 O ATOM 72 CB CYS A 7 -1.446 -4.145 -11.658 1.00 31.21 C ATOM 73 SG CYS A 7 -1.755 -2.978 -13.022 1.00 70.11 S ATOM 0 H CYS A 7 -3.206 -2.568 -10.447 1.00 64.00 H new ATOM 0 HA CYS A 7 -3.205 -5.359 -11.430 1.00 12.23 H new ATOM 0 HB2 CYS A 7 -0.739 -3.694 -10.962 1.00 31.21 H new ATOM 0 HB3 CYS A 7 -0.971 -5.040 -12.060 1.00 31.21 H new ATOM 78 N MET A 8 -1.843 -6.304 -9.447 1.00 62.30 N ATOM 79 CA MET A 8 -1.440 -6.911 -8.183 1.00 52.43 C ATOM 80 C MET A 8 -0.066 -7.562 -8.306 1.00 53.11 C ATOM 81 O MET A 8 0.362 -7.963 -9.388 1.00 64.12 O ATOM 82 CB MET A 8 -2.472 -7.949 -7.740 1.00 31.32 C ATOM 83 CG MET A 8 -3.739 -7.339 -7.161 1.00 64.25 C ATOM 84 SD MET A 8 -3.483 -6.632 -5.522 1.00 74.35 S ATOM 85 CE MET A 8 -3.640 -8.092 -4.496 1.00 41.11 C ATOM 0 H MET A 8 -1.724 -6.906 -10.261 1.00 62.30 H new ATOM 0 HA MET A 8 -1.383 -6.123 -7.432 1.00 52.43 H new ATOM 0 HB2 MET A 8 -2.736 -8.573 -8.593 1.00 31.32 H new ATOM 0 HB3 MET A 8 -2.020 -8.603 -6.994 1.00 31.32 H new ATOM 0 HG2 MET A 8 -4.105 -6.563 -7.834 1.00 64.25 H new ATOM 0 HG3 MET A 8 -4.513 -8.104 -7.106 1.00 64.25 H new ATOM 0 HE1 MET A 8 -3.506 -7.818 -3.450 1.00 41.11 H new ATOM 0 HE2 MET A 8 -4.629 -8.528 -4.633 1.00 41.11 H new ATOM 0 HE3 MET A 8 -2.880 -8.820 -4.780 1.00 41.11 H new ATOM 95 N PRO A 9 0.642 -7.670 -7.172 1.00 72.11 N ATOM 96 CA PRO A 9 1.978 -8.272 -7.127 1.00 74.45 C ATOM 97 C PRO A 9 1.943 -9.778 -7.365 1.00 33.31 C ATOM 98 O PRO A 9 1.322 -10.523 -6.605 1.00 45.30 O ATOM 99 CB PRO A 9 2.457 -7.966 -5.707 1.00 24.14 C ATOM 100 CG PRO A 9 1.208 -7.809 -4.910 1.00 41.04 C ATOM 101 CD PRO A 9 0.193 -7.213 -5.846 1.00 71.42 C ATOM 0 HA PRO A 9 2.630 -7.876 -7.906 1.00 74.45 H new ATOM 0 HB2 PRO A 9 3.077 -8.773 -5.316 1.00 24.14 H new ATOM 0 HB3 PRO A 9 3.060 -7.059 -5.680 1.00 24.14 H new ATOM 0 HG2 PRO A 9 0.867 -8.770 -4.525 1.00 41.04 H new ATOM 0 HG3 PRO A 9 1.373 -7.161 -4.049 1.00 41.04 H new ATOM 0 HD2 PRO A 9 -0.815 -7.562 -5.621 1.00 71.42 H new ATOM 0 HD3 PRO A 9 0.176 -6.125 -5.780 1.00 71.42 H new ATOM 109 N CYS A 10 2.613 -10.221 -8.423 1.00 74.35 N ATOM 110 CA CYS A 10 2.659 -11.639 -8.762 1.00 13.34 C ATOM 111 C CYS A 10 4.098 -12.143 -8.796 1.00 25.22 C ATOM 112 O CYS A 10 4.710 -12.235 -9.859 1.00 43.42 O ATOM 113 CB CYS A 10 1.989 -11.884 -10.115 1.00 14.30 C ATOM 114 SG CYS A 10 0.334 -12.638 -10.000 1.00 4.01 S ATOM 0 H CYS A 10 3.132 -9.618 -9.061 1.00 74.35 H new ATOM 0 HA CYS A 10 2.118 -12.189 -7.992 1.00 13.34 H new ATOM 0 HB2 CYS A 10 1.908 -10.935 -10.645 1.00 14.30 H new ATOM 0 HB3 CYS A 10 2.630 -12.531 -10.714 1.00 14.30 H new ATOM 119 N GLY A 11 4.633 -12.470 -7.623 1.00 45.21 N ATOM 120 CA GLY A 11 5.997 -12.961 -7.541 1.00 35.13 C ATOM 121 C GLY A 11 6.984 -12.052 -8.244 1.00 41.34 C ATOM 122 O GLY A 11 7.603 -12.442 -9.233 1.00 73.54 O ATOM 0 H GLY A 11 4.147 -12.404 -6.729 1.00 45.21 H new ATOM 0 HA2 GLY A 11 6.282 -13.060 -6.494 1.00 35.13 H new ATOM 0 HA3 GLY A 11 6.048 -13.957 -7.981 1.00 35.13 H new ATOM 126 N GLY A 12 7.132 -10.833 -7.734 1.00 54.31 N ATOM 127 CA GLY A 12 8.051 -9.884 -8.334 1.00 51.41 C ATOM 128 C GLY A 12 7.558 -9.364 -9.670 1.00 14.32 C ATOM 129 O GLY A 12 8.310 -8.736 -10.414 1.00 51.02 O ATOM 0 H GLY A 12 6.632 -10.486 -6.916 1.00 54.31 H new ATOM 0 HA2 GLY A 12 8.198 -9.046 -7.653 1.00 51.41 H new ATOM 0 HA3 GLY A 12 9.023 -10.359 -8.469 1.00 51.41 H new ATOM 133 N GLU A 13 6.291 -9.627 -9.974 1.00 53.03 N ATOM 134 CA GLU A 13 5.700 -9.183 -11.231 1.00 54.21 C ATOM 135 C GLU A 13 4.499 -8.275 -10.977 1.00 63.32 C ATOM 136 O GLU A 13 4.255 -7.852 -9.847 1.00 74.00 O ATOM 137 CB GLU A 13 5.273 -10.387 -12.074 1.00 3.14 C ATOM 138 CG GLU A 13 6.338 -11.466 -12.175 1.00 31.31 C ATOM 139 CD GLU A 13 5.911 -12.626 -13.054 1.00 0.02 C ATOM 140 OE1 GLU A 13 4.722 -12.676 -13.433 1.00 42.43 O ATOM 141 OE2 GLU A 13 6.765 -13.483 -13.362 1.00 32.43 O ATOM 0 H GLU A 13 5.655 -10.145 -9.368 1.00 53.03 H new ATOM 0 HA GLU A 13 6.454 -8.616 -11.777 1.00 54.21 H new ATOM 0 HB2 GLU A 13 4.369 -10.819 -11.644 1.00 3.14 H new ATOM 0 HB3 GLU A 13 5.017 -10.046 -13.077 1.00 3.14 H new ATOM 0 HG2 GLU A 13 7.254 -11.031 -12.574 1.00 31.31 H new ATOM 0 HG3 GLU A 13 6.570 -11.837 -11.177 1.00 31.31 H new ATOM 148 N CYS A 14 3.754 -7.980 -12.037 1.00 11.12 N ATOM 149 CA CYS A 14 2.580 -7.122 -11.931 1.00 73.22 C ATOM 150 C CYS A 14 1.522 -7.519 -12.958 1.00 4.24 C ATOM 151 O CYS A 14 1.690 -7.294 -14.157 1.00 21.33 O ATOM 152 CB CYS A 14 2.973 -5.657 -12.128 1.00 42.12 C ATOM 153 SG CYS A 14 1.914 -4.476 -11.233 1.00 11.20 S ATOM 0 H CYS A 14 3.942 -8.322 -12.979 1.00 11.12 H new ATOM 0 HA CYS A 14 2.159 -7.247 -10.934 1.00 73.22 H new ATOM 0 HB2 CYS A 14 4.005 -5.522 -11.803 1.00 42.12 H new ATOM 0 HB3 CYS A 14 2.941 -5.423 -13.192 1.00 42.12 H new ATOM 158 N CYS A 15 0.433 -8.110 -12.478 1.00 51.54 N ATOM 159 CA CYS A 15 -0.652 -8.538 -13.352 1.00 74.13 C ATOM 160 C CYS A 15 -1.779 -7.509 -13.366 1.00 1.35 C ATOM 161 O CYS A 15 -2.468 -7.313 -12.364 1.00 72.20 O ATOM 162 CB CYS A 15 -1.193 -9.896 -12.900 1.00 71.15 C ATOM 163 SG CYS A 15 -2.064 -10.821 -14.206 1.00 31.32 S ATOM 0 H CYS A 15 0.279 -8.303 -11.488 1.00 51.54 H new ATOM 0 HA CYS A 15 -0.255 -8.630 -14.363 1.00 74.13 H new ATOM 0 HB2 CYS A 15 -0.364 -10.501 -12.532 1.00 71.15 H new ATOM 0 HB3 CYS A 15 -1.873 -9.744 -12.062 1.00 71.15 H new ATOM 168 N CYS A 16 -1.960 -6.853 -14.507 1.00 72.00 N ATOM 169 CA CYS A 16 -3.002 -5.844 -14.652 1.00 40.45 C ATOM 170 C CYS A 16 -4.195 -6.401 -15.423 1.00 53.44 C ATOM 171 O CYS A 16 -4.058 -7.343 -16.203 1.00 2.15 O ATOM 172 CB CYS A 16 -2.449 -4.610 -15.368 1.00 52.35 C ATOM 173 SG CYS A 16 -0.894 -3.975 -14.663 1.00 12.00 S ATOM 0 H CYS A 16 -1.398 -7.002 -15.345 1.00 72.00 H new ATOM 0 HA CYS A 16 -3.338 -5.558 -13.655 1.00 40.45 H new ATOM 0 HB2 CYS A 16 -2.286 -4.855 -16.418 1.00 52.35 H new ATOM 0 HB3 CYS A 16 -3.199 -3.819 -15.338 1.00 52.35 H new ATOM 178 N GLU A 17 -5.365 -5.810 -15.200 1.00 32.25 N ATOM 179 CA GLU A 17 -6.582 -6.248 -15.873 1.00 33.12 C ATOM 180 C GLU A 17 -6.418 -6.186 -17.389 1.00 1.23 C ATOM 181 O GLU A 17 -5.540 -5.502 -17.916 1.00 13.23 O ATOM 182 CB GLU A 17 -7.769 -5.384 -15.442 1.00 32.14 C ATOM 183 CG GLU A 17 -8.587 -5.992 -14.314 1.00 43.02 C ATOM 184 CD GLU A 17 -10.064 -6.075 -14.644 1.00 54.01 C ATOM 185 OE1 GLU A 17 -10.636 -7.179 -14.527 1.00 75.15 O ATOM 186 OE2 GLU A 17 -10.648 -5.037 -15.019 1.00 54.00 O ATOM 0 H GLU A 17 -5.495 -5.027 -14.559 1.00 32.25 H new ATOM 0 HA GLU A 17 -6.772 -7.283 -15.587 1.00 33.12 H new ATOM 0 HB2 GLU A 17 -7.401 -4.407 -15.127 1.00 32.14 H new ATOM 0 HB3 GLU A 17 -8.418 -5.218 -16.302 1.00 32.14 H new ATOM 0 HG2 GLU A 17 -8.211 -6.991 -14.095 1.00 43.02 H new ATOM 0 HG3 GLU A 17 -8.453 -5.396 -13.411 1.00 43.02 H new ATOM 193 N PRO A 18 -7.282 -6.918 -18.108 1.00 10.34 N ATOM 194 CA PRO A 18 -8.330 -7.736 -17.491 1.00 74.22 C ATOM 195 C PRO A 18 -7.764 -8.947 -16.757 1.00 52.12 C ATOM 196 O PRO A 18 -8.474 -9.620 -16.012 1.00 32.33 O ATOM 197 CB PRO A 18 -9.179 -8.183 -18.684 1.00 51.23 C ATOM 198 CG PRO A 18 -8.250 -8.138 -19.848 1.00 21.31 C ATOM 199 CD PRO A 18 -7.302 -7.003 -19.578 1.00 2.15 C ATOM 0 HA PRO A 18 -8.888 -7.182 -16.736 1.00 74.22 H new ATOM 0 HB2 PRO A 18 -9.576 -9.187 -18.533 1.00 51.23 H new ATOM 0 HB3 PRO A 18 -10.032 -7.521 -18.833 1.00 51.23 H new ATOM 0 HG2 PRO A 18 -7.711 -9.080 -19.954 1.00 21.31 H new ATOM 0 HG3 PRO A 18 -8.796 -7.977 -20.777 1.00 21.31 H new ATOM 0 HD2 PRO A 18 -6.310 -7.203 -19.983 1.00 2.15 H new ATOM 0 HD3 PRO A 18 -7.649 -6.074 -20.030 1.00 2.15 H new ATOM 207 N ASN A 19 -6.481 -9.217 -16.973 1.00 61.34 N ATOM 208 CA ASN A 19 -5.819 -10.348 -16.332 1.00 15.32 C ATOM 209 C ASN A 19 -6.026 -10.313 -14.821 1.00 11.34 C ATOM 210 O ASN A 19 -6.566 -9.348 -14.280 1.00 4.53 O ATOM 211 CB ASN A 19 -4.324 -10.340 -16.654 1.00 3.13 C ATOM 212 CG ASN A 19 -4.045 -9.971 -18.098 1.00 11.00 C ATOM 213 OD1 ASN A 19 -4.611 -10.558 -19.020 1.00 64.15 O ATOM 214 ND2 ASN A 19 -3.169 -8.994 -18.300 1.00 52.43 N ATOM 0 H ASN A 19 -5.879 -8.668 -17.587 1.00 61.34 H new ATOM 0 HA ASN A 19 -6.262 -11.265 -16.721 1.00 15.32 H new ATOM 0 HB2 ASN A 19 -3.818 -9.633 -15.997 1.00 3.13 H new ATOM 0 HB3 ASN A 19 -3.905 -11.325 -16.446 1.00 3.13 H new ATOM 0 HD21 ASN A 19 -2.941 -8.702 -19.250 1.00 52.43 H new ATOM 0 HD22 ASN A 19 -2.724 -8.535 -17.505 1.00 52.43 H new ATOM 221 N SER A 20 -5.592 -11.372 -14.145 1.00 14.02 N ATOM 222 CA SER A 20 -5.732 -11.464 -12.696 1.00 73.33 C ATOM 223 C SER A 20 -4.498 -12.108 -12.071 1.00 75.33 C ATOM 224 O SER A 20 -3.844 -12.951 -12.686 1.00 54.15 O ATOM 225 CB SER A 20 -6.981 -12.270 -12.334 1.00 32.23 C ATOM 226 OG SER A 20 -8.138 -11.452 -12.348 1.00 51.03 O ATOM 0 H SER A 20 -5.141 -12.178 -14.577 1.00 14.02 H new ATOM 0 HA SER A 20 -5.833 -10.453 -12.300 1.00 73.33 H new ATOM 0 HB2 SER A 20 -7.104 -13.092 -13.039 1.00 32.23 H new ATOM 0 HB3 SER A 20 -6.858 -12.714 -11.346 1.00 32.23 H new ATOM 0 HG SER A 20 -7.976 -10.666 -12.910 1.00 51.03 H new ATOM 232 N CYS A 21 -4.186 -11.705 -10.844 1.00 70.42 N ATOM 233 CA CYS A 21 -3.031 -12.241 -10.134 1.00 31.12 C ATOM 234 C CYS A 21 -3.451 -13.343 -9.165 1.00 53.03 C ATOM 235 O CYS A 21 -3.801 -13.073 -8.016 1.00 11.10 O ATOM 236 CB CYS A 21 -2.312 -11.126 -9.373 1.00 45.52 C ATOM 237 SG CYS A 21 -0.735 -11.638 -8.618 1.00 10.13 S ATOM 0 H CYS A 21 -4.717 -11.009 -10.321 1.00 70.42 H new ATOM 0 HA CYS A 21 -2.350 -12.668 -10.870 1.00 31.12 H new ATOM 0 HB2 CYS A 21 -2.123 -10.298 -10.056 1.00 45.52 H new ATOM 0 HB3 CYS A 21 -2.972 -10.750 -8.591 1.00 45.52 H new ATOM 242 N ILE A 22 -3.414 -14.584 -9.638 1.00 22.21 N ATOM 243 CA ILE A 22 -3.789 -15.726 -8.814 1.00 30.51 C ATOM 244 C ILE A 22 -2.737 -16.827 -8.888 1.00 64.43 C ATOM 245 O ILE A 22 -1.993 -16.924 -9.865 1.00 22.34 O ATOM 246 CB ILE A 22 -5.151 -16.305 -9.240 1.00 15.41 C ATOM 247 CG1 ILE A 22 -6.152 -15.175 -9.495 1.00 61.42 C ATOM 248 CG2 ILE A 22 -5.679 -17.256 -8.177 1.00 22.44 C ATOM 249 CD1 ILE A 22 -6.558 -14.433 -8.241 1.00 43.35 C ATOM 0 H ILE A 22 -3.128 -14.824 -10.587 1.00 22.21 H new ATOM 0 HA ILE A 22 -3.861 -15.364 -7.788 1.00 30.51 H new ATOM 0 HB ILE A 22 -5.018 -16.864 -10.166 1.00 15.41 H new ATOM 0 HG12 ILE A 22 -5.717 -14.468 -10.201 1.00 61.42 H new ATOM 0 HG13 ILE A 22 -7.043 -15.589 -9.967 1.00 61.42 H new ATOM 0 HG21 ILE A 22 -6.642 -17.657 -8.493 1.00 22.44 H new ATOM 0 HG22 ILE A 22 -4.973 -18.075 -8.039 1.00 22.44 H new ATOM 0 HG23 ILE A 22 -5.801 -16.719 -7.236 1.00 22.44 H new ATOM 0 HD11 ILE A 22 -7.268 -13.647 -8.497 1.00 43.35 H new ATOM 0 HD12 ILE A 22 -7.023 -15.128 -7.541 1.00 43.35 H new ATOM 0 HD13 ILE A 22 -5.676 -13.989 -7.779 1.00 43.35 H new ATOM 261 N ASP A 23 -2.681 -17.656 -7.852 1.00 1.05 N ATOM 262 CA ASP A 23 -1.721 -18.753 -7.800 1.00 75.00 C ATOM 263 C ASP A 23 -0.296 -18.236 -7.968 1.00 21.41 C ATOM 264 O ASP A 23 0.603 -18.980 -8.359 1.00 34.21 O ATOM 265 CB ASP A 23 -2.035 -19.784 -8.885 1.00 64.14 C ATOM 266 CG ASP A 23 -1.592 -21.182 -8.501 1.00 31.22 C ATOM 267 OD1 ASP A 23 -2.470 -22.035 -8.254 1.00 70.13 O ATOM 268 OD2 ASP A 23 -0.368 -21.423 -8.445 1.00 62.25 O ATOM 0 H ASP A 23 -3.289 -17.590 -7.036 1.00 1.05 H new ATOM 0 HA ASP A 23 -1.802 -19.229 -6.823 1.00 75.00 H new ATOM 0 HB2 ASP A 23 -3.107 -19.787 -9.080 1.00 64.14 H new ATOM 0 HB3 ASP A 23 -1.543 -19.492 -9.813 1.00 64.14 H new ATOM 273 N GLY A 24 -0.097 -16.956 -7.670 1.00 42.11 N ATOM 274 CA GLY A 24 1.221 -16.361 -7.796 1.00 21.45 C ATOM 275 C GLY A 24 1.611 -16.114 -9.239 1.00 73.54 C ATOM 276 O GLY A 24 2.733 -15.695 -9.525 1.00 72.23 O ATOM 0 H GLY A 24 -0.825 -16.320 -7.344 1.00 42.11 H new ATOM 0 HA2 GLY A 24 1.244 -15.418 -7.250 1.00 21.45 H new ATOM 0 HA3 GLY A 24 1.958 -17.016 -7.331 1.00 21.45 H new ATOM 280 N THR A 25 0.682 -16.376 -10.154 1.00 65.45 N ATOM 281 CA THR A 25 0.935 -16.183 -11.577 1.00 2.13 C ATOM 282 C THR A 25 -0.104 -15.257 -12.199 1.00 4.23 C ATOM 283 O THR A 25 -1.103 -14.914 -11.566 1.00 72.53 O ATOM 284 CB THR A 25 0.931 -17.523 -12.335 1.00 60.54 C ATOM 285 OG1 THR A 25 1.426 -17.335 -13.666 1.00 1.12 O ATOM 286 CG2 THR A 25 -0.471 -18.111 -12.389 1.00 53.52 C ATOM 0 H THR A 25 -0.252 -16.722 -9.935 1.00 65.45 H new ATOM 0 HA THR A 25 1.922 -15.728 -11.664 1.00 2.13 H new ATOM 0 HB THR A 25 1.579 -18.218 -11.801 1.00 60.54 H new ATOM 0 HG1 THR A 25 1.422 -18.192 -14.141 1.00 1.12 H new ATOM 0 HG21 THR A 25 -0.448 -19.057 -12.929 1.00 53.52 H new ATOM 0 HG22 THR A 25 -0.834 -18.281 -11.375 1.00 53.52 H new ATOM 0 HG23 THR A 25 -1.137 -17.417 -12.901 1.00 53.52 H new ATOM 294 N CYS A 26 0.138 -14.854 -13.442 1.00 22.32 N ATOM 295 CA CYS A 26 -0.776 -13.967 -14.151 1.00 35.55 C ATOM 296 C CYS A 26 -1.815 -14.768 -14.931 1.00 63.14 C ATOM 297 O CYS A 26 -1.536 -15.271 -16.020 1.00 73.33 O ATOM 298 CB CYS A 26 0.000 -13.054 -15.101 1.00 73.03 C ATOM 299 SG CYS A 26 -0.892 -11.536 -15.567 1.00 53.42 S ATOM 0 H CYS A 26 0.960 -15.128 -13.979 1.00 22.32 H new ATOM 0 HA CYS A 26 -1.294 -13.355 -13.413 1.00 35.55 H new ATOM 0 HB2 CYS A 26 0.945 -12.778 -14.632 1.00 73.03 H new ATOM 0 HB3 CYS A 26 0.244 -13.612 -16.005 1.00 73.03 H new ATOM 304 N HIS A 27 -3.013 -14.882 -14.367 1.00 50.33 N ATOM 305 CA HIS A 27 -4.094 -15.620 -15.011 1.00 21.35 C ATOM 306 C HIS A 27 -4.757 -14.778 -16.096 1.00 10.52 C ATOM 307 O HIS A 27 -5.599 -13.926 -15.807 1.00 45.15 O ATOM 308 CB HIS A 27 -5.134 -16.049 -13.975 1.00 22.21 C ATOM 309 CG HIS A 27 -4.662 -17.146 -13.071 1.00 23.01 C ATOM 310 ND1 HIS A 27 -5.317 -18.353 -12.946 1.00 13.44 N ATOM 311 CD2 HIS A 27 -3.591 -17.214 -12.246 1.00 65.22 C ATOM 312 CE1 HIS A 27 -4.671 -19.115 -12.082 1.00 2.23 C ATOM 313 NE2 HIS A 27 -3.619 -18.447 -11.643 1.00 62.50 N ATOM 0 H HIS A 27 -3.260 -14.473 -13.466 1.00 50.33 H new ATOM 0 HA HIS A 27 -3.667 -16.508 -15.476 1.00 21.35 H new ATOM 0 HB2 HIS A 27 -5.410 -15.185 -13.371 1.00 22.21 H new ATOM 0 HB3 HIS A 27 -6.035 -16.378 -14.492 1.00 22.21 H new ATOM 0 HD1 HIS A 27 -6.168 -18.616 -13.443 1.00 13.44 H new ATOM 0 HD2 HIS A 27 -2.852 -16.442 -12.091 1.00 65.22 H new ATOM 0 HE1 HIS A 27 -4.954 -20.114 -11.785 1.00 2.23 H new ATOM 321 N HIS A 28 -4.372 -15.020 -17.345 1.00 21.12 N ATOM 322 CA HIS A 28 -4.929 -14.283 -18.473 1.00 72.14 C ATOM 323 C HIS A 28 -6.454 -14.318 -18.445 1.00 73.03 C ATOM 324 O HIS A 28 -7.052 -15.096 -17.703 1.00 74.10 O ATOM 325 CB HIS A 28 -4.418 -14.865 -19.792 1.00 14.02 C ATOM 326 CG HIS A 28 -4.492 -16.360 -19.855 1.00 51.54 C ATOM 327 ND1 HIS A 28 -3.535 -17.134 -20.476 1.00 74.54 N ATOM 328 CD2 HIS A 28 -5.415 -17.222 -19.369 1.00 54.15 C ATOM 329 CE1 HIS A 28 -3.868 -18.409 -20.371 1.00 41.32 C ATOM 330 NE2 HIS A 28 -5.005 -18.489 -19.703 1.00 44.04 N ATOM 0 H HIS A 28 -3.677 -15.721 -17.601 1.00 21.12 H new ATOM 0 HA HIS A 28 -4.605 -13.245 -18.393 1.00 72.14 H new ATOM 0 HB2 HIS A 28 -4.998 -14.446 -20.614 1.00 14.02 H new ATOM 0 HB3 HIS A 28 -3.384 -14.554 -19.941 1.00 14.02 H new ATOM 0 HD2 HIS A 28 -6.308 -16.962 -18.820 1.00 54.15 H new ATOM 0 HE1 HIS A 28 -3.306 -19.243 -20.764 1.00 41.32 H new ATOM 0 HE2 HIS A 28 -5.498 -19.352 -19.473 1.00 44.04 H new ATOM 338 N GLU A 29 -7.076 -13.469 -19.258 1.00 70.40 N ATOM 339 CA GLU A 29 -8.531 -13.403 -19.324 1.00 32.10 C ATOM 340 C GLU A 29 -9.002 -13.192 -20.760 1.00 63.22 C ATOM 341 O GLU A 29 -8.663 -12.193 -21.395 1.00 75.31 O ATOM 342 CB GLU A 29 -9.053 -12.274 -18.434 1.00 13.45 C ATOM 343 CG GLU A 29 -9.103 -12.635 -16.959 1.00 14.04 C ATOM 344 CD GLU A 29 -10.186 -13.649 -16.643 1.00 24.22 C ATOM 345 OE1 GLU A 29 -10.400 -13.936 -15.447 1.00 11.14 O ATOM 346 OE2 GLU A 29 -10.818 -14.156 -17.593 1.00 54.20 O ATOM 0 H GLU A 29 -6.595 -12.818 -19.879 1.00 70.40 H new ATOM 0 HA GLU A 29 -8.929 -14.352 -18.965 1.00 32.10 H new ATOM 0 HB2 GLU A 29 -8.418 -11.398 -18.564 1.00 13.45 H new ATOM 0 HB3 GLU A 29 -10.053 -11.995 -18.765 1.00 13.45 H new ATOM 0 HG2 GLU A 29 -8.136 -13.035 -16.654 1.00 14.04 H new ATOM 0 HG3 GLU A 29 -9.274 -11.732 -16.373 1.00 14.04 H new ATOM 353 N SER A 30 -9.784 -14.141 -21.266 1.00 5.21 N ATOM 354 CA SER A 30 -10.297 -14.062 -22.628 1.00 74.03 C ATOM 355 C SER A 30 -11.817 -14.193 -22.644 1.00 73.10 C ATOM 356 O SER A 30 -12.355 -15.285 -22.825 1.00 74.34 O ATOM 357 CB SER A 30 -9.671 -15.155 -23.496 1.00 61.12 C ATOM 358 OG SER A 30 -10.154 -15.090 -24.827 1.00 14.34 O ATOM 0 H SER A 30 -10.076 -14.973 -20.753 1.00 5.21 H new ATOM 0 HA SER A 30 -10.029 -13.087 -23.035 1.00 74.03 H new ATOM 0 HB2 SER A 30 -8.586 -15.048 -23.494 1.00 61.12 H new ATOM 0 HB3 SER A 30 -9.896 -16.134 -23.072 1.00 61.12 H new ATOM 0 HG SER A 30 -9.737 -15.798 -25.361 1.00 14.34 H new ATOM 364 N SER A 31 -12.504 -13.071 -22.452 1.00 62.24 N ATOM 365 CA SER A 31 -13.962 -13.060 -22.440 1.00 41.35 C ATOM 366 C SER A 31 -14.504 -11.934 -23.316 1.00 5.42 C ATOM 367 O SER A 31 -15.028 -10.932 -22.829 1.00 2.31 O ATOM 368 CB SER A 31 -14.480 -12.903 -21.010 1.00 10.15 C ATOM 369 OG SER A 31 -15.883 -12.707 -20.994 1.00 14.41 O ATOM 0 H SER A 31 -12.074 -12.158 -22.303 1.00 62.24 H new ATOM 0 HA SER A 31 -14.311 -14.011 -22.843 1.00 41.35 H new ATOM 0 HB2 SER A 31 -14.227 -13.790 -20.429 1.00 10.15 H new ATOM 0 HB3 SER A 31 -13.986 -12.057 -20.532 1.00 10.15 H new ATOM 0 HG SER A 31 -16.098 -11.847 -21.412 1.00 14.41 H new ATOM 375 N PRO A 32 -14.374 -12.101 -24.640 1.00 54.34 N ATOM 376 CA PRO A 32 -14.845 -11.110 -25.613 1.00 2.22 C ATOM 377 C PRO A 32 -16.367 -11.033 -25.672 1.00 45.21 C ATOM 378 O PRO A 32 -17.062 -11.819 -25.032 1.00 34.53 O ATOM 379 CB PRO A 32 -14.283 -11.622 -26.941 1.00 71.24 C ATOM 380 CG PRO A 32 -14.114 -13.089 -26.741 1.00 11.32 C ATOM 381 CD PRO A 32 -13.760 -13.270 -25.291 1.00 23.13 C ATOM 0 HA PRO A 32 -14.520 -10.101 -25.358 1.00 2.22 H new ATOM 0 HB2 PRO A 32 -14.963 -11.411 -27.766 1.00 71.24 H new ATOM 0 HB3 PRO A 32 -13.333 -11.143 -27.180 1.00 71.24 H new ATOM 0 HG2 PRO A 32 -15.030 -13.625 -26.989 1.00 11.32 H new ATOM 0 HG3 PRO A 32 -13.329 -13.483 -27.387 1.00 11.32 H new ATOM 0 HD2 PRO A 32 -14.156 -14.205 -24.895 1.00 23.13 H new ATOM 0 HD3 PRO A 32 -12.681 -13.292 -25.141 1.00 23.13 H new ATOM 389 N ASN A 33 -16.877 -10.080 -26.445 1.00 45.35 N ATOM 390 CA ASN A 33 -18.317 -9.900 -26.588 1.00 62.31 C ATOM 391 C ASN A 33 -18.760 -10.172 -28.023 1.00 25.24 C ATOM 392 O ASN A 33 -18.290 -9.527 -28.960 1.00 33.22 O ATOM 393 CB ASN A 33 -18.718 -8.482 -26.179 1.00 11.32 C ATOM 394 CG ASN A 33 -20.212 -8.344 -25.958 1.00 71.42 C ATOM 395 OD1 ASN A 33 -20.858 -9.248 -25.428 1.00 73.31 O ATOM 396 ND2 ASN A 33 -20.768 -7.209 -26.366 1.00 33.34 N ATOM 0 H ASN A 33 -16.314 -9.420 -26.982 1.00 45.35 H new ATOM 0 HA ASN A 33 -18.814 -10.614 -25.932 1.00 62.31 H new ATOM 0 HB2 ASN A 33 -18.192 -8.208 -25.265 1.00 11.32 H new ATOM 0 HB3 ASN A 33 -18.402 -7.781 -26.951 1.00 11.32 H new ATOM 0 HD21 ASN A 33 -21.770 -7.059 -26.245 1.00 33.34 H new ATOM 0 HD22 ASN A 33 -20.193 -6.487 -26.800 1.00 33.34 H new TER 403 ASN A 33