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+ 171:sc= 0 (180deg=-0.156) USER MOD Single : A 5 SER OG : rot 44:sc= 0.379 USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= -0.295 X(o=-0.3,f=-0.43) USER MOD Single : A 20 SER OG : rot 18:sc=0.000793 USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.116 USER MOD Single : A 27 HIS : no HE2:sc= -2.78 K(o=-2.8,f=-3.8) USER MOD Single : A 28 HIS : no HD1:sc= -0.981 K(o=-0.98,f=-0.16) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 33 ASN : amide:sc= -0.125 X(o=-0.12,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 2.790 2.103 -1.402 1.00 2.51 N ATOM 2 CA GLU A 1 3.652 1.094 -2.006 1.00 34.33 C ATOM 3 C GLU A 1 2.830 0.079 -2.795 1.00 74.20 C ATOM 4 O GLU A 1 2.689 -1.074 -2.386 1.00 54.05 O ATOM 5 CB GLU A 1 4.468 0.377 -0.928 1.00 1.50 C ATOM 6 CG GLU A 1 3.633 -0.115 0.242 1.00 52.40 C ATOM 7 CD GLU A 1 4.364 -1.135 1.093 1.00 61.05 C ATOM 8 OE1 GLU A 1 5.459 -1.574 0.683 1.00 32.41 O ATOM 9 OE2 GLU A 1 3.841 -1.494 2.168 1.00 11.14 O ATOM 0 H1 GLU A 1 3.348 2.690 -0.750 1.00 2.51 H new ATOM 0 H2 GLU A 1 2.384 2.704 -2.147 1.00 2.51 H new ATOM 0 H3 GLU A 1 2.023 1.636 -0.878 1.00 2.51 H new ATOM 0 HA GLU A 1 4.333 1.598 -2.692 1.00 34.33 H new ATOM 0 HB2 GLU A 1 4.983 -0.472 -1.378 1.00 1.50 H new ATOM 0 HB3 GLU A 1 5.236 1.054 -0.555 1.00 1.50 H new ATOM 0 HG2 GLU A 1 3.349 0.734 0.863 1.00 52.40 H new ATOM 0 HG3 GLU A 1 2.711 -0.556 -0.135 1.00 52.40 H new ATOM 16 N ASP A 2 2.289 0.516 -3.927 1.00 2.31 N ATOM 17 CA ASP A 2 1.481 -0.353 -4.775 1.00 5.14 C ATOM 18 C ASP A 2 2.226 -0.703 -6.059 1.00 54.05 C ATOM 19 O ASP A 2 3.111 0.033 -6.497 1.00 20.41 O ATOM 20 CB ASP A 2 0.149 0.320 -5.109 1.00 64.02 C ATOM 21 CG ASP A 2 -0.900 -0.671 -5.572 1.00 62.54 C ATOM 22 OD1 ASP A 2 -1.575 -1.268 -4.708 1.00 34.42 O ATOM 23 OD2 ASP A 2 -1.046 -0.850 -6.800 1.00 11.15 O ATOM 0 H ASP A 2 2.395 1.467 -4.279 1.00 2.31 H new ATOM 0 HA ASP A 2 1.285 -1.275 -4.228 1.00 5.14 H new ATOM 0 HB2 ASP A 2 -0.218 0.849 -4.229 1.00 64.02 H new ATOM 0 HB3 ASP A 2 0.308 1.067 -5.887 1.00 64.02 H new ATOM 28 N CYS A 3 1.861 -1.831 -6.660 1.00 22.25 N ATOM 29 CA CYS A 3 2.494 -2.281 -7.893 1.00 44.24 C ATOM 30 C CYS A 3 2.208 -1.311 -9.036 1.00 62.03 C ATOM 31 O CYS A 3 3.113 -0.650 -9.545 1.00 35.11 O ATOM 32 CB CYS A 3 2.002 -3.681 -8.263 1.00 22.41 C ATOM 33 SG CYS A 3 3.170 -4.634 -9.286 1.00 70.03 S ATOM 0 H CYS A 3 1.129 -2.450 -6.312 1.00 22.25 H new ATOM 0 HA CYS A 3 3.571 -2.314 -7.728 1.00 44.24 H new ATOM 0 HB2 CYS A 3 1.800 -4.237 -7.348 1.00 22.41 H new ATOM 0 HB3 CYS A 3 1.056 -3.593 -8.797 1.00 22.41 H new ATOM 38 N GLY A 4 0.942 -1.232 -9.435 1.00 1.20 N ATOM 39 CA GLY A 4 0.559 -0.341 -10.514 1.00 53.14 C ATOM 40 C GLY A 4 -0.922 -0.018 -10.501 1.00 12.40 C ATOM 41 O GLY A 4 -1.610 -0.266 -9.511 1.00 22.42 O ATOM 0 H GLY A 4 0.175 -1.769 -9.030 1.00 1.20 H new ATOM 0 HA2 GLY A 4 1.130 0.584 -10.437 1.00 53.14 H new ATOM 0 HA3 GLY A 4 0.820 -0.798 -11.469 1.00 53.14 H new ATOM 45 N SER A 5 -1.415 0.540 -11.602 1.00 44.24 N ATOM 46 CA SER A 5 -2.823 0.903 -11.711 1.00 44.55 C ATOM 47 C SER A 5 -3.712 -0.331 -11.600 1.00 13.13 C ATOM 48 O SER A 5 -3.958 -1.024 -12.587 1.00 24.41 O ATOM 49 CB SER A 5 -3.086 1.617 -13.039 1.00 3.21 C ATOM 50 OG SER A 5 -2.584 0.865 -14.130 1.00 40.43 O ATOM 0 H SER A 5 -0.860 0.751 -12.431 1.00 44.24 H new ATOM 0 HA SER A 5 -3.063 1.578 -10.890 1.00 44.55 H new ATOM 0 HB2 SER A 5 -4.157 1.775 -13.165 1.00 3.21 H new ATOM 0 HB3 SER A 5 -2.618 2.601 -13.025 1.00 3.21 H new ATOM 0 HG SER A 5 -2.812 -0.080 -14.008 1.00 40.43 H new ATOM 56 N ASP A 6 -4.192 -0.599 -10.390 1.00 55.53 N ATOM 57 CA ASP A 6 -5.056 -1.748 -10.148 1.00 30.32 C ATOM 58 C ASP A 6 -4.315 -3.053 -10.426 1.00 54.42 C ATOM 59 O ASP A 6 -4.924 -4.060 -10.789 1.00 13.41 O ATOM 60 CB ASP A 6 -6.310 -1.664 -11.019 1.00 14.32 C ATOM 61 CG ASP A 6 -6.811 -0.241 -11.176 1.00 71.42 C ATOM 62 OD1 ASP A 6 -6.996 0.198 -12.331 1.00 12.55 O ATOM 63 OD2 ASP A 6 -7.019 0.432 -10.145 1.00 63.42 O ATOM 0 H ASP A 6 -3.997 -0.036 -9.562 1.00 55.53 H new ATOM 0 HA ASP A 6 -5.351 -1.734 -9.099 1.00 30.32 H new ATOM 0 HB2 ASP A 6 -6.094 -2.081 -12.003 1.00 14.32 H new ATOM 0 HB3 ASP A 6 -7.097 -2.277 -10.579 1.00 14.32 H new ATOM 68 N CYS A 7 -2.998 -3.027 -10.255 1.00 41.14 N ATOM 69 CA CYS A 7 -2.173 -4.206 -10.489 1.00 42.14 C ATOM 70 C CYS A 7 -1.723 -4.826 -9.170 1.00 13.04 C ATOM 71 O CYS A 7 -1.729 -4.168 -8.129 1.00 63.25 O ATOM 72 CB CYS A 7 -0.952 -3.840 -11.336 1.00 2.24 C ATOM 73 SG CYS A 7 -1.285 -2.592 -12.620 1.00 64.04 S ATOM 0 H CYS A 7 -2.479 -2.202 -9.955 1.00 41.14 H new ATOM 0 HA CYS A 7 -2.775 -4.938 -11.028 1.00 42.14 H new ATOM 0 HB2 CYS A 7 -0.165 -3.469 -10.679 1.00 2.24 H new ATOM 0 HB3 CYS A 7 -0.570 -4.743 -11.812 1.00 2.24 H new ATOM 78 N MET A 8 -1.335 -6.096 -9.221 1.00 4.21 N ATOM 79 CA MET A 8 -0.881 -6.804 -8.030 1.00 25.31 C ATOM 80 C MET A 8 0.414 -7.561 -8.308 1.00 62.31 C ATOM 81 O MET A 8 0.710 -7.937 -9.443 1.00 4.43 O ATOM 82 CB MET A 8 -1.959 -7.776 -7.546 1.00 40.40 C ATOM 83 CG MET A 8 -3.228 -7.087 -7.071 1.00 10.03 C ATOM 84 SD MET A 8 -4.155 -8.080 -5.886 1.00 33.53 S ATOM 85 CE MET A 8 -5.834 -7.786 -6.437 1.00 63.43 C ATOM 0 H MET A 8 -1.326 -6.656 -10.074 1.00 4.21 H new ATOM 0 HA MET A 8 -0.690 -6.066 -7.250 1.00 25.31 H new ATOM 0 HB2 MET A 8 -2.209 -8.462 -8.356 1.00 40.40 H new ATOM 0 HB3 MET A 8 -1.555 -8.378 -6.732 1.00 40.40 H new ATOM 0 HG2 MET A 8 -2.969 -6.132 -6.615 1.00 10.03 H new ATOM 0 HG3 MET A 8 -3.862 -6.868 -7.931 1.00 10.03 H new ATOM 0 HE1 MET A 8 -6.527 -8.335 -5.800 1.00 63.43 H new ATOM 0 HE2 MET A 8 -6.055 -6.720 -6.379 1.00 63.43 H new ATOM 0 HE3 MET A 8 -5.943 -8.124 -7.468 1.00 63.43 H new ATOM 95 N PRO A 9 1.205 -7.792 -7.250 1.00 4.43 N ATOM 96 CA PRO A 9 2.481 -8.506 -7.356 1.00 1.14 C ATOM 97 C PRO A 9 2.292 -9.988 -7.660 1.00 41.05 C ATOM 98 O PRO A 9 1.655 -10.713 -6.896 1.00 71.31 O ATOM 99 CB PRO A 9 3.107 -8.320 -5.971 1.00 64.42 C ATOM 100 CG PRO A 9 1.951 -8.103 -5.058 1.00 55.01 C ATOM 101 CD PRO A 9 0.915 -7.373 -5.868 1.00 41.11 C ATOM 0 HA PRO A 9 3.095 -8.125 -8.172 1.00 1.14 H new ATOM 0 HB2 PRO A 9 3.684 -9.196 -5.677 1.00 64.42 H new ATOM 0 HB3 PRO A 9 3.788 -7.469 -5.956 1.00 64.42 H new ATOM 0 HG2 PRO A 9 1.561 -9.052 -4.690 1.00 55.01 H new ATOM 0 HG3 PRO A 9 2.247 -7.520 -4.186 1.00 55.01 H new ATOM 0 HD2 PRO A 9 -0.096 -7.648 -5.569 1.00 41.11 H new ATOM 0 HD3 PRO A 9 1.000 -6.293 -5.749 1.00 41.11 H new ATOM 109 N CYS A 10 2.850 -10.432 -8.782 1.00 31.54 N ATOM 110 CA CYS A 10 2.743 -11.828 -9.188 1.00 62.42 C ATOM 111 C CYS A 10 4.125 -12.455 -9.349 1.00 21.30 C ATOM 112 O CYS A 10 4.652 -12.547 -10.457 1.00 53.00 O ATOM 113 CB CYS A 10 1.964 -11.941 -10.500 1.00 61.21 C ATOM 114 SG CYS A 10 0.259 -12.552 -10.302 1.00 64.14 S ATOM 0 H CYS A 10 3.381 -9.845 -9.426 1.00 31.54 H new ATOM 0 HA CYS A 10 2.207 -12.368 -8.407 1.00 62.42 H new ATOM 0 HB2 CYS A 10 1.935 -10.962 -10.978 1.00 61.21 H new ATOM 0 HB3 CYS A 10 2.502 -12.608 -11.173 1.00 61.21 H new ATOM 119 N GLY A 11 4.707 -12.886 -8.234 1.00 1.03 N ATOM 120 CA GLY A 11 6.022 -13.499 -8.272 1.00 41.21 C ATOM 121 C GLY A 11 7.040 -12.643 -8.999 1.00 53.45 C ATOM 122 O GLY A 11 7.489 -12.992 -10.090 1.00 62.00 O ATOM 0 H GLY A 11 4.291 -12.822 -7.305 1.00 1.03 H new ATOM 0 HA2 GLY A 11 6.365 -13.679 -7.253 1.00 41.21 H new ATOM 0 HA3 GLY A 11 5.953 -14.470 -8.762 1.00 41.21 H new ATOM 126 N GLY A 12 7.403 -11.516 -8.395 1.00 2.52 N ATOM 127 CA GLY A 12 8.370 -10.624 -9.007 1.00 41.55 C ATOM 128 C GLY A 12 7.837 -9.965 -10.264 1.00 74.23 C ATOM 129 O GLY A 12 8.590 -9.349 -11.017 1.00 1.10 O ATOM 0 H GLY A 12 7.044 -11.205 -7.492 1.00 2.52 H new ATOM 0 HA2 GLY A 12 8.654 -9.854 -8.290 1.00 41.55 H new ATOM 0 HA3 GLY A 12 9.274 -11.184 -9.249 1.00 41.55 H new ATOM 133 N GLU A 13 6.534 -10.097 -10.492 1.00 74.34 N ATOM 134 CA GLU A 13 5.901 -9.512 -11.669 1.00 5.12 C ATOM 135 C GLU A 13 4.751 -8.594 -11.268 1.00 15.42 C ATOM 136 O GLU A 13 4.575 -8.277 -10.091 1.00 32.12 O ATOM 137 CB GLU A 13 5.390 -10.612 -12.601 1.00 34.12 C ATOM 138 CG GLU A 13 6.393 -11.730 -12.832 1.00 11.50 C ATOM 139 CD GLU A 13 6.123 -12.501 -14.109 1.00 50.02 C ATOM 140 OE1 GLU A 13 5.049 -12.293 -14.712 1.00 11.44 O ATOM 141 OE2 GLU A 13 6.985 -13.313 -14.506 1.00 53.32 O ATOM 0 H GLU A 13 5.896 -10.603 -9.878 1.00 74.34 H new ATOM 0 HA GLU A 13 6.649 -8.919 -12.196 1.00 5.12 H new ATOM 0 HB2 GLU A 13 4.477 -11.035 -12.183 1.00 34.12 H new ATOM 0 HB3 GLU A 13 5.125 -10.169 -13.561 1.00 34.12 H new ATOM 0 HG2 GLU A 13 7.398 -11.309 -12.872 1.00 11.50 H new ATOM 0 HG3 GLU A 13 6.368 -12.416 -11.985 1.00 11.50 H new ATOM 148 N CYS A 14 3.969 -8.168 -12.255 1.00 22.51 N ATOM 149 CA CYS A 14 2.836 -7.286 -12.008 1.00 15.14 C ATOM 150 C CYS A 14 1.700 -7.571 -12.987 1.00 4.11 C ATOM 151 O CYS A 14 1.880 -7.493 -14.203 1.00 1.44 O ATOM 152 CB CYS A 14 3.267 -5.823 -12.122 1.00 2.40 C ATOM 153 SG CYS A 14 2.300 -4.679 -11.085 1.00 51.22 S ATOM 0 H CYS A 14 4.100 -8.420 -13.235 1.00 22.51 H new ATOM 0 HA CYS A 14 2.476 -7.474 -10.997 1.00 15.14 H new ATOM 0 HB2 CYS A 14 4.319 -5.743 -11.848 1.00 2.40 H new ATOM 0 HB3 CYS A 14 3.184 -5.511 -13.163 1.00 2.40 H new ATOM 158 N CYS A 15 0.531 -7.902 -12.449 1.00 3.52 N ATOM 159 CA CYS A 15 -0.634 -8.199 -13.273 1.00 42.42 C ATOM 160 C CYS A 15 -1.673 -7.086 -13.167 1.00 61.13 C ATOM 161 O CYS A 15 -2.286 -6.892 -12.117 1.00 42.31 O ATOM 162 CB CYS A 15 -1.254 -9.533 -12.854 1.00 54.31 C ATOM 163 SG CYS A 15 -2.263 -10.323 -14.149 1.00 63.12 S ATOM 0 H CYS A 15 0.366 -7.971 -11.445 1.00 3.52 H new ATOM 0 HA CYS A 15 -0.307 -8.268 -14.310 1.00 42.42 H new ATOM 0 HB2 CYS A 15 -0.457 -10.216 -12.562 1.00 54.31 H new ATOM 0 HB3 CYS A 15 -1.874 -9.372 -11.972 1.00 54.31 H new ATOM 168 N CYS A 16 -1.866 -6.359 -14.262 1.00 52.53 N ATOM 169 CA CYS A 16 -2.830 -5.265 -14.294 1.00 73.43 C ATOM 170 C CYS A 16 -4.113 -5.692 -15.002 1.00 71.00 C ATOM 171 O CYS A 16 -4.100 -6.590 -15.843 1.00 41.23 O ATOM 172 CB CYS A 16 -2.228 -4.047 -14.997 1.00 71.01 C ATOM 173 SG CYS A 16 -0.594 -3.554 -14.361 1.00 0.12 S ATOM 0 H CYS A 16 -1.368 -6.507 -15.139 1.00 52.53 H new ATOM 0 HA CYS A 16 -3.074 -4.998 -13.266 1.00 73.43 H new ATOM 0 HB2 CYS A 16 -2.142 -4.261 -16.062 1.00 71.01 H new ATOM 0 HB3 CYS A 16 -2.914 -3.206 -14.896 1.00 71.01 H new ATOM 178 N GLU A 17 -5.219 -5.041 -14.654 1.00 61.12 N ATOM 179 CA GLU A 17 -6.510 -5.354 -15.256 1.00 2.11 C ATOM 180 C GLU A 17 -6.452 -5.210 -16.774 1.00 65.40 C ATOM 181 O GLU A 17 -5.567 -4.557 -17.328 1.00 23.44 O ATOM 182 CB GLU A 17 -7.597 -4.440 -14.688 1.00 12.34 C ATOM 183 CG GLU A 17 -8.348 -5.044 -13.513 1.00 73.22 C ATOM 184 CD GLU A 17 -9.455 -4.142 -13.002 1.00 25.25 C ATOM 185 OE1 GLU A 17 -10.538 -4.664 -12.664 1.00 4.31 O ATOM 186 OE2 GLU A 17 -9.236 -2.914 -12.939 1.00 32.14 O ATOM 0 H GLU A 17 -5.247 -4.295 -13.959 1.00 61.12 H new ATOM 0 HA GLU A 17 -6.753 -6.389 -15.015 1.00 2.11 H new ATOM 0 HB2 GLU A 17 -7.142 -3.501 -14.373 1.00 12.34 H new ATOM 0 HB3 GLU A 17 -8.308 -4.201 -15.479 1.00 12.34 H new ATOM 0 HG2 GLU A 17 -8.774 -6.002 -13.812 1.00 73.22 H new ATOM 0 HG3 GLU A 17 -7.647 -5.246 -12.704 1.00 73.22 H new ATOM 193 N PRO A 18 -7.417 -5.836 -17.464 1.00 44.24 N ATOM 194 CA PRO A 18 -8.475 -6.616 -16.816 1.00 64.53 C ATOM 195 C PRO A 18 -7.947 -7.906 -16.197 1.00 2.13 C ATOM 196 O PRO A 18 -8.649 -8.575 -15.440 1.00 54.14 O ATOM 197 CB PRO A 18 -9.438 -6.930 -17.964 1.00 2.10 C ATOM 198 CG PRO A 18 -8.595 -6.878 -19.191 1.00 64.20 C ATOM 199 CD PRO A 18 -7.549 -5.829 -18.931 1.00 61.30 C ATOM 0 HA PRO A 18 -8.936 -6.072 -15.991 1.00 64.53 H new ATOM 0 HB2 PRO A 18 -9.896 -7.911 -17.840 1.00 2.10 H new ATOM 0 HB3 PRO A 18 -10.249 -6.203 -18.010 1.00 2.10 H new ATOM 0 HG2 PRO A 18 -8.136 -7.846 -19.390 1.00 64.20 H new ATOM 0 HG3 PRO A 18 -9.194 -6.624 -20.065 1.00 64.20 H new ATOM 0 HD2 PRO A 18 -6.606 -6.072 -19.421 1.00 61.30 H new ATOM 0 HD3 PRO A 18 -7.859 -4.852 -19.302 1.00 61.30 H new ATOM 207 N ASN A 19 -6.704 -8.248 -16.522 1.00 75.22 N ATOM 208 CA ASN A 19 -6.083 -9.458 -15.997 1.00 64.30 C ATOM 209 C ASN A 19 -6.190 -9.509 -14.476 1.00 4.20 C ATOM 210 O ASN A 19 -6.614 -8.543 -13.841 1.00 23.31 O ATOM 211 CB ASN A 19 -4.613 -9.526 -16.419 1.00 14.14 C ATOM 212 CG ASN A 19 -4.402 -9.080 -17.853 1.00 12.14 C ATOM 213 OD1 ASN A 19 -5.052 -9.579 -18.772 1.00 10.24 O ATOM 214 ND2 ASN A 19 -3.490 -8.136 -18.050 1.00 44.21 N ATOM 0 H ASN A 19 -6.108 -7.704 -17.146 1.00 75.22 H new ATOM 0 HA ASN A 19 -6.613 -10.317 -16.409 1.00 64.30 H new ATOM 0 HB2 ASN A 19 -4.018 -8.899 -15.755 1.00 14.14 H new ATOM 0 HB3 ASN A 19 -4.251 -10.548 -16.302 1.00 14.14 H new ATOM 0 HD21 ASN A 19 -3.304 -7.795 -18.993 1.00 44.21 H new ATOM 0 HD22 ASN A 19 -2.975 -7.751 -17.258 1.00 44.21 H new ATOM 221 N SER A 20 -5.802 -10.641 -13.898 1.00 64.11 N ATOM 222 CA SER A 20 -5.857 -10.819 -12.452 1.00 23.22 C ATOM 223 C SER A 20 -4.636 -11.587 -11.952 1.00 54.41 C ATOM 224 O SER A 20 -4.078 -12.421 -12.665 1.00 52.01 O ATOM 225 CB SER A 20 -7.136 -11.559 -12.056 1.00 61.43 C ATOM 226 OG SER A 20 -8.228 -10.664 -11.940 1.00 71.04 O ATOM 0 H SER A 20 -5.446 -11.449 -14.409 1.00 64.11 H new ATOM 0 HA SER A 20 -5.859 -9.832 -11.989 1.00 23.22 H new ATOM 0 HB2 SER A 20 -7.364 -12.321 -12.801 1.00 61.43 H new ATOM 0 HB3 SER A 20 -6.983 -12.075 -11.108 1.00 61.43 H new ATOM 0 HG SER A 20 -8.017 -9.829 -12.407 1.00 71.04 H new ATOM 232 N CYS A 21 -4.227 -11.298 -10.721 1.00 52.13 N ATOM 233 CA CYS A 21 -3.073 -11.959 -10.124 1.00 12.21 C ATOM 234 C CYS A 21 -3.512 -13.095 -9.204 1.00 55.53 C ATOM 235 O CYS A 21 -3.774 -12.882 -8.020 1.00 11.21 O ATOM 236 CB CYS A 21 -2.231 -10.950 -9.340 1.00 63.33 C ATOM 237 SG CYS A 21 -0.622 -11.599 -8.784 1.00 43.41 S ATOM 0 H CYS A 21 -4.678 -10.610 -10.118 1.00 52.13 H new ATOM 0 HA CYS A 21 -2.470 -12.379 -10.929 1.00 12.21 H new ATOM 0 HB2 CYS A 21 -2.061 -10.072 -9.963 1.00 63.33 H new ATOM 0 HB3 CYS A 21 -2.797 -10.618 -8.470 1.00 63.33 H new ATOM 242 N ILE A 22 -3.591 -14.300 -9.758 1.00 4.12 N ATOM 243 CA ILE A 22 -3.997 -15.469 -8.988 1.00 5.14 C ATOM 244 C ILE A 22 -3.032 -16.630 -9.202 1.00 21.34 C ATOM 245 O ILE A 22 -2.357 -16.709 -10.228 1.00 60.02 O ATOM 246 CB ILE A 22 -5.420 -15.923 -9.361 1.00 41.14 C ATOM 247 CG1 ILE A 22 -6.351 -14.714 -9.474 1.00 33.22 C ATOM 248 CG2 ILE A 22 -5.948 -16.911 -8.332 1.00 61.44 C ATOM 249 CD1 ILE A 22 -6.628 -14.039 -8.149 1.00 20.33 C ATOM 0 H ILE A 22 -3.379 -14.492 -10.737 1.00 4.12 H new ATOM 0 HA ILE A 22 -3.982 -15.176 -7.938 1.00 5.14 H new ATOM 0 HB ILE A 22 -5.384 -16.422 -10.329 1.00 41.14 H new ATOM 0 HG12 ILE A 22 -5.910 -13.988 -10.157 1.00 33.22 H new ATOM 0 HG13 ILE A 22 -7.296 -15.033 -9.915 1.00 33.22 H new ATOM 0 HG21 ILE A 22 -6.955 -17.222 -8.610 1.00 61.44 H new ATOM 0 HG22 ILE A 22 -5.295 -17.783 -8.297 1.00 61.44 H new ATOM 0 HG23 ILE A 22 -5.973 -16.436 -7.351 1.00 61.44 H new ATOM 0 HD11 ILE A 22 -7.295 -13.191 -8.305 1.00 20.33 H new ATOM 0 HD12 ILE A 22 -7.098 -14.750 -7.470 1.00 20.33 H new ATOM 0 HD13 ILE A 22 -5.691 -13.689 -7.716 1.00 20.33 H new ATOM 261 N ASP A 23 -2.973 -17.531 -8.227 1.00 14.23 N ATOM 262 CA ASP A 23 -2.093 -18.691 -8.309 1.00 55.20 C ATOM 263 C ASP A 23 -0.647 -18.261 -8.534 1.00 52.13 C ATOM 264 O ASP A 23 0.171 -19.034 -9.031 1.00 32.25 O ATOM 265 CB ASP A 23 -2.544 -19.620 -9.437 1.00 61.21 C ATOM 266 CG ASP A 23 -2.023 -21.034 -9.266 1.00 2.53 C ATOM 267 OD1 ASP A 23 -2.566 -21.767 -8.414 1.00 14.44 O ATOM 268 OD2 ASP A 23 -1.071 -21.406 -9.983 1.00 63.31 O ATOM 0 H ASP A 23 -3.524 -17.480 -7.370 1.00 14.23 H new ATOM 0 HA ASP A 23 -2.150 -19.228 -7.362 1.00 55.20 H new ATOM 0 HB2 ASP A 23 -3.633 -19.639 -9.474 1.00 61.21 H new ATOM 0 HB3 ASP A 23 -2.199 -19.222 -10.391 1.00 61.21 H new ATOM 273 N GLY A 24 -0.340 -17.021 -8.167 1.00 5.34 N ATOM 274 CA GLY A 24 1.008 -16.509 -8.338 1.00 13.14 C ATOM 275 C GLY A 24 1.326 -16.186 -9.784 1.00 61.20 C ATOM 276 O GLY A 24 2.455 -15.822 -10.113 1.00 44.24 O ATOM 0 H GLY A 24 -1.000 -16.362 -7.754 1.00 5.34 H new ATOM 0 HA2 GLY A 24 1.132 -15.611 -7.733 1.00 13.14 H new ATOM 0 HA3 GLY A 24 1.722 -17.244 -7.968 1.00 13.14 H new ATOM 280 N THR A 25 0.329 -16.321 -10.652 1.00 75.45 N ATOM 281 CA THR A 25 0.508 -16.045 -12.072 1.00 2.50 C ATOM 282 C THR A 25 -0.497 -15.009 -12.562 1.00 13.33 C ATOM 283 O THR A 25 -1.430 -14.646 -11.844 1.00 73.43 O ATOM 284 CB THR A 25 0.362 -17.324 -12.917 1.00 24.22 C ATOM 285 OG1 THR A 25 0.794 -17.077 -14.260 1.00 14.44 O ATOM 286 CG2 THR A 25 -1.080 -17.807 -12.923 1.00 72.20 C ATOM 0 H THR A 25 -0.612 -16.620 -10.396 1.00 75.45 H new ATOM 0 HA THR A 25 1.518 -15.653 -12.192 1.00 2.50 H new ATOM 0 HB THR A 25 0.986 -18.099 -12.473 1.00 24.22 H new ATOM 0 HG1 THR A 25 0.699 -17.896 -14.790 1.00 14.44 H new ATOM 0 HG21 THR A 25 -1.158 -18.711 -13.526 1.00 72.20 H new ATOM 0 HG22 THR A 25 -1.396 -18.023 -11.902 1.00 72.20 H new ATOM 0 HG23 THR A 25 -1.721 -17.033 -13.345 1.00 72.20 H new ATOM 294 N CYS A 26 -0.302 -14.535 -13.788 1.00 33.21 N ATOM 295 CA CYS A 26 -1.192 -13.541 -14.375 1.00 12.44 C ATOM 296 C CYS A 26 -2.330 -14.212 -15.139 1.00 4.21 C ATOM 297 O CYS A 26 -2.153 -14.653 -16.275 1.00 54.01 O ATOM 298 CB CYS A 26 -0.411 -12.615 -15.310 1.00 31.24 C ATOM 299 SG CYS A 26 -1.228 -11.018 -15.628 1.00 61.32 S ATOM 0 H CYS A 26 0.465 -14.824 -14.395 1.00 33.21 H new ATOM 0 HA CYS A 26 -1.621 -12.951 -13.565 1.00 12.44 H new ATOM 0 HB2 CYS A 26 0.573 -12.428 -14.880 1.00 31.24 H new ATOM 0 HB3 CYS A 26 -0.252 -13.125 -16.260 1.00 31.24 H new ATOM 304 N HIS A 27 -3.497 -14.285 -14.508 1.00 31.34 N ATOM 305 CA HIS A 27 -4.664 -14.902 -15.128 1.00 54.20 C ATOM 306 C HIS A 27 -5.330 -13.940 -16.108 1.00 34.24 C ATOM 307 O HIS A 27 -6.112 -13.075 -15.710 1.00 62.42 O ATOM 308 CB HIS A 27 -5.668 -15.335 -14.059 1.00 4.14 C ATOM 309 CG HIS A 27 -5.221 -16.523 -13.264 1.00 63.44 C ATOM 310 ND1 HIS A 27 -5.950 -17.691 -13.182 1.00 1.23 N ATOM 311 CD2 HIS A 27 -4.110 -16.721 -12.516 1.00 34.31 C ATOM 312 CE1 HIS A 27 -5.308 -18.555 -12.415 1.00 54.32 C ATOM 313 NE2 HIS A 27 -4.189 -17.991 -11.999 1.00 22.11 N ATOM 0 H HIS A 27 -3.660 -13.925 -13.568 1.00 31.34 H new ATOM 0 HA HIS A 27 -4.330 -15.781 -15.678 1.00 54.20 H new ATOM 0 HB2 HIS A 27 -5.847 -14.501 -13.381 1.00 4.14 H new ATOM 0 HB3 HIS A 27 -6.620 -15.566 -14.538 1.00 4.14 H new ATOM 0 HD1 HIS A 27 -6.845 -17.861 -13.641 1.00 1.23 H new ATOM 0 HD2 HIS A 27 -3.311 -16.013 -12.356 1.00 34.31 H new ATOM 0 HE1 HIS A 27 -5.642 -19.553 -12.170 1.00 54.32 H new ATOM 321 N HIS A 28 -5.016 -14.097 -17.390 1.00 5.44 N ATOM 322 CA HIS A 28 -5.584 -13.242 -18.426 1.00 45.11 C ATOM 323 C HIS A 28 -7.107 -13.237 -18.352 1.00 34.42 C ATOM 324 O HIS A 28 -7.706 -14.052 -17.650 1.00 63.11 O ATOM 325 CB HIS A 28 -5.130 -13.711 -19.809 1.00 31.12 C ATOM 326 CG HIS A 28 -5.589 -15.095 -20.152 1.00 25.12 C ATOM 327 ND1 HIS A 28 -5.382 -15.672 -21.387 1.00 53.33 N ATOM 328 CD2 HIS A 28 -6.245 -16.019 -19.412 1.00 21.12 C ATOM 329 CE1 HIS A 28 -5.894 -16.890 -21.393 1.00 45.20 C ATOM 330 NE2 HIS A 28 -6.423 -17.125 -20.206 1.00 25.31 N ATOM 0 H HIS A 28 -4.372 -14.808 -17.736 1.00 5.44 H new ATOM 0 HA HIS A 28 -5.227 -12.226 -18.260 1.00 45.11 H new ATOM 0 HB2 HIS A 28 -5.505 -13.016 -20.560 1.00 31.12 H new ATOM 0 HB3 HIS A 28 -4.042 -13.676 -19.857 1.00 31.12 H new ATOM 0 HD2 HIS A 28 -6.568 -15.907 -18.388 1.00 21.12 H new ATOM 0 HE1 HIS A 28 -5.882 -17.577 -22.227 1.00 45.20 H new ATOM 0 HE2 HIS A 28 -6.888 -17.988 -19.925 1.00 25.31 H new ATOM 338 N GLU A 29 -7.728 -12.314 -19.080 1.00 30.14 N ATOM 339 CA GLU A 29 -9.182 -12.204 -19.094 1.00 1.31 C ATOM 340 C GLU A 29 -9.705 -12.086 -20.523 1.00 24.32 C ATOM 341 O GLU A 29 -9.342 -11.165 -21.254 1.00 62.01 O ATOM 342 CB GLU A 29 -9.632 -10.993 -18.274 1.00 3.05 C ATOM 343 CG GLU A 29 -9.793 -11.288 -16.792 1.00 14.12 C ATOM 344 CD GLU A 29 -11.034 -12.107 -16.492 1.00 22.01 C ATOM 345 OE1 GLU A 29 -10.901 -13.331 -16.283 1.00 51.13 O ATOM 346 OE2 GLU A 29 -12.138 -11.523 -16.466 1.00 25.12 O ATOM 0 H GLU A 29 -7.247 -11.632 -19.667 1.00 30.14 H new ATOM 0 HA GLU A 29 -9.593 -13.110 -18.648 1.00 1.31 H new ATOM 0 HB2 GLU A 29 -8.906 -10.190 -18.399 1.00 3.05 H new ATOM 0 HB3 GLU A 29 -10.581 -10.630 -18.669 1.00 3.05 H new ATOM 0 HG2 GLU A 29 -8.914 -11.823 -16.434 1.00 14.12 H new ATOM 0 HG3 GLU A 29 -9.840 -10.349 -16.241 1.00 14.12 H new ATOM 353 N SER A 30 -10.559 -13.027 -20.913 1.00 43.14 N ATOM 354 CA SER A 30 -11.128 -13.032 -22.256 1.00 35.44 C ATOM 355 C SER A 30 -12.442 -13.809 -22.285 1.00 44.42 C ATOM 356 O SER A 30 -12.607 -14.798 -21.571 1.00 50.34 O ATOM 357 CB SER A 30 -10.139 -13.643 -23.250 1.00 73.30 C ATOM 358 OG SER A 30 -10.503 -13.337 -24.585 1.00 34.31 O ATOM 0 H SER A 30 -10.872 -13.795 -20.319 1.00 43.14 H new ATOM 0 HA SER A 30 -11.329 -12.000 -22.543 1.00 35.44 H new ATOM 0 HB2 SER A 30 -9.136 -13.267 -23.048 1.00 73.30 H new ATOM 0 HB3 SER A 30 -10.107 -14.724 -23.117 1.00 73.30 H new ATOM 0 HG SER A 30 -9.854 -13.737 -25.201 1.00 34.31 H new ATOM 364 N SER A 31 -13.373 -13.352 -23.117 1.00 22.33 N ATOM 365 CA SER A 31 -14.673 -14.001 -23.238 1.00 14.53 C ATOM 366 C SER A 31 -14.827 -14.658 -24.606 1.00 34.23 C ATOM 367 O SER A 31 -14.123 -14.334 -25.562 1.00 2.22 O ATOM 368 CB SER A 31 -15.796 -12.984 -23.019 1.00 22.24 C ATOM 369 OG SER A 31 -16.160 -12.914 -21.651 1.00 74.11 O ATOM 0 H SER A 31 -13.251 -12.536 -23.716 1.00 22.33 H new ATOM 0 HA SER A 31 -14.738 -14.775 -22.473 1.00 14.53 H new ATOM 0 HB2 SER A 31 -15.474 -12.001 -23.364 1.00 22.24 H new ATOM 0 HB3 SER A 31 -16.664 -13.262 -23.616 1.00 22.24 H new ATOM 0 HG SER A 31 -16.878 -12.257 -21.537 1.00 74.11 H new ATOM 375 N PRO A 32 -15.772 -15.606 -24.703 1.00 3.12 N ATOM 376 CA PRO A 32 -16.042 -16.330 -25.949 1.00 1.54 C ATOM 377 C PRO A 32 -16.686 -15.441 -27.007 1.00 53.01 C ATOM 378 O PRO A 32 -17.910 -15.389 -27.126 1.00 44.01 O ATOM 379 CB PRO A 32 -17.010 -17.433 -25.515 1.00 52.01 C ATOM 380 CG PRO A 32 -17.677 -16.895 -24.296 1.00 42.44 C ATOM 381 CD PRO A 32 -16.649 -16.044 -23.604 1.00 3.52 C ATOM 0 HA PRO A 32 -15.128 -16.704 -26.410 1.00 1.54 H new ATOM 0 HB2 PRO A 32 -17.735 -17.654 -26.298 1.00 52.01 H new ATOM 0 HB3 PRO A 32 -16.481 -18.361 -25.300 1.00 52.01 H new ATOM 0 HG2 PRO A 32 -18.557 -16.308 -24.559 1.00 42.44 H new ATOM 0 HG3 PRO A 32 -18.016 -17.703 -23.647 1.00 42.44 H new ATOM 0 HD2 PRO A 32 -17.107 -15.197 -23.093 1.00 3.52 H new ATOM 0 HD3 PRO A 32 -16.099 -16.610 -22.852 1.00 3.52 H new ATOM 389 N ASN A 33 -15.854 -14.744 -27.774 1.00 54.41 N ATOM 390 CA ASN A 33 -16.344 -13.857 -28.823 1.00 40.32 C ATOM 391 C ASN A 33 -16.415 -14.585 -30.162 1.00 35.12 C ATOM 392 O ASN A 33 -15.958 -15.721 -30.286 1.00 40.25 O ATOM 393 CB ASN A 33 -15.439 -12.629 -28.945 1.00 60.15 C ATOM 394 CG ASN A 33 -15.752 -11.800 -30.176 1.00 72.22 C ATOM 395 OD1 ASN A 33 -14.851 -11.390 -30.908 1.00 30.30 O ATOM 396 ND2 ASN A 33 -17.035 -11.549 -30.410 1.00 32.44 N ATOM 0 H ASN A 33 -14.838 -14.776 -27.689 1.00 54.41 H new ATOM 0 HA ASN A 33 -17.349 -13.534 -28.551 1.00 40.32 H new ATOM 0 HB2 ASN A 33 -15.550 -12.009 -28.055 1.00 60.15 H new ATOM 0 HB3 ASN A 33 -14.398 -12.950 -28.982 1.00 60.15 H new ATOM 0 HD21 ASN A 33 -17.306 -10.996 -31.223 1.00 32.44 H new ATOM 0 HD22 ASN A 33 -17.749 -11.909 -29.777 1.00 32.44 H new TER 403 ASN A 33