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+ 147:sc= 0.00321 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= -0.358 X(o=-0.36,f=-0.42) USER MOD Single : A 20 SER OG : rot 21:sc= 0.00605 USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.139 USER MOD Single : A 27 HIS : no HE2:sc= -2.8 K(o=-2.8,f=-3.4) USER MOD Single : A 28 HIS : no HD1:sc= -0.537 X(o=-0.54,f=-0.12) 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 X(o=0,f=-0.31) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 1.010 -1.478 0.336 1.00 12.22 N ATOM 2 CA GLU A 1 1.535 -0.858 -0.875 1.00 24.52 C ATOM 3 C GLU A 1 0.978 -1.541 -2.121 1.00 1.22 C ATOM 4 O GLU A 1 0.937 -2.768 -2.203 1.00 72.53 O ATOM 5 CB GLU A 1 3.064 -0.923 -0.885 1.00 61.11 C ATOM 6 CG GLU A 1 3.694 -0.237 -2.085 1.00 43.33 C ATOM 7 CD GLU A 1 5.172 0.040 -1.890 1.00 23.23 C ATOM 8 OE1 GLU A 1 5.827 -0.730 -1.156 1.00 63.33 O ATOM 9 OE2 GLU A 1 5.674 1.026 -2.469 1.00 71.41 O ATOM 0 H1 GLU A 1 1.730 -1.440 1.086 1.00 12.22 H new ATOM 0 H2 GLU A 1 0.159 -0.967 0.647 1.00 12.22 H new ATOM 0 H3 GLU A 1 0.766 -2.470 0.141 1.00 12.22 H new ATOM 0 HA GLU A 1 1.222 0.186 -0.884 1.00 24.52 H new ATOM 0 HB2 GLU A 1 3.445 -0.463 0.027 1.00 61.11 H new ATOM 0 HB3 GLU A 1 3.375 -1.968 -0.869 1.00 61.11 H new ATOM 0 HG2 GLU A 1 3.559 -0.862 -2.968 1.00 43.33 H new ATOM 0 HG3 GLU A 1 3.174 0.702 -2.276 1.00 43.33 H new ATOM 16 N ASP A 2 0.550 -0.736 -3.087 1.00 62.12 N ATOM 17 CA ASP A 2 -0.004 -1.261 -4.330 1.00 14.14 C ATOM 18 C ASP A 2 1.102 -1.552 -5.338 1.00 62.15 C ATOM 19 O ASP A 2 2.285 -1.371 -5.048 1.00 40.53 O ATOM 20 CB ASP A 2 -1.006 -0.270 -4.925 1.00 12.04 C ATOM 21 CG ASP A 2 -0.366 1.058 -5.280 1.00 30.43 C ATOM 22 OD1 ASP A 2 0.400 1.102 -6.265 1.00 30.23 O ATOM 23 OD2 ASP A 2 -0.630 2.052 -4.572 1.00 13.30 O ATOM 0 H ASP A 2 0.576 0.282 -3.034 1.00 62.12 H new ATOM 0 HA ASP A 2 -0.519 -2.195 -4.104 1.00 14.14 H new ATOM 0 HB2 ASP A 2 -1.455 -0.704 -5.818 1.00 12.04 H new ATOM 0 HB3 ASP A 2 -1.813 -0.102 -4.212 1.00 12.04 H new ATOM 28 N CYS A 3 0.710 -2.006 -6.524 1.00 43.13 N ATOM 29 CA CYS A 3 1.668 -2.324 -7.576 1.00 71.24 C ATOM 30 C CYS A 3 1.575 -1.318 -8.719 1.00 52.55 C ATOM 31 O CYS A 3 2.490 -0.526 -8.940 1.00 4.24 O ATOM 32 CB CYS A 3 1.424 -3.738 -8.107 1.00 35.44 C ATOM 33 SG CYS A 3 2.835 -4.447 -9.014 1.00 43.42 S ATOM 0 H CYS A 3 -0.265 -2.162 -6.780 1.00 43.13 H new ATOM 0 HA CYS A 3 2.669 -2.271 -7.148 1.00 71.24 H new ATOM 0 HB2 CYS A 3 1.179 -4.391 -7.270 1.00 35.44 H new ATOM 0 HB3 CYS A 3 0.555 -3.722 -8.764 1.00 35.44 H new ATOM 38 N GLY A 4 0.461 -1.355 -9.444 1.00 53.43 N ATOM 39 CA GLY A 4 0.268 -0.441 -10.555 1.00 71.35 C ATOM 40 C GLY A 4 -1.194 -0.123 -10.798 1.00 33.25 C ATOM 41 O GLY A 4 -2.041 -0.370 -9.939 1.00 23.34 O ATOM 0 H GLY A 4 -0.311 -2.001 -9.282 1.00 53.43 H new ATOM 0 HA2 GLY A 4 0.810 0.484 -10.358 1.00 71.35 H new ATOM 0 HA3 GLY A 4 0.697 -0.876 -11.458 1.00 71.35 H new ATOM 45 N SER A 5 -1.492 0.428 -11.970 1.00 12.13 N ATOM 46 CA SER A 5 -2.862 0.786 -12.320 1.00 63.12 C ATOM 47 C SER A 5 -3.755 -0.451 -12.354 1.00 4.23 C ATOM 48 O SER A 5 -3.827 -1.151 -13.364 1.00 2.30 O ATOM 49 CB SER A 5 -2.896 1.490 -13.678 1.00 2.42 C ATOM 50 OG SER A 5 -1.918 2.514 -13.746 1.00 22.40 O ATOM 0 H SER A 5 -0.804 0.636 -12.693 1.00 12.13 H new ATOM 0 HA SER A 5 -3.240 1.465 -11.556 1.00 63.12 H new ATOM 0 HB2 SER A 5 -2.723 0.764 -14.472 1.00 2.42 H new ATOM 0 HB3 SER A 5 -3.885 1.916 -13.846 1.00 2.42 H new ATOM 0 HG SER A 5 -1.959 2.948 -14.624 1.00 22.40 H new ATOM 56 N ASP A 6 -4.433 -0.713 -11.242 1.00 23.20 N ATOM 57 CA ASP A 6 -5.322 -1.865 -11.143 1.00 13.53 C ATOM 58 C ASP A 6 -4.542 -3.168 -11.280 1.00 44.14 C ATOM 59 O ASP A 6 -5.067 -4.171 -11.765 1.00 50.41 O ATOM 60 CB ASP A 6 -6.409 -1.790 -12.217 1.00 22.54 C ATOM 61 CG ASP A 6 -6.994 -0.399 -12.353 1.00 14.33 C ATOM 62 OD1 ASP A 6 -6.863 0.196 -13.443 1.00 20.32 O ATOM 63 OD2 ASP A 6 -7.583 0.096 -11.369 1.00 14.42 O ATOM 0 H ASP A 6 -4.384 -0.144 -10.397 1.00 23.20 H new ATOM 0 HA ASP A 6 -5.792 -1.847 -10.160 1.00 13.53 H new ATOM 0 HB2 ASP A 6 -5.991 -2.100 -13.175 1.00 22.54 H new ATOM 0 HB3 ASP A 6 -7.205 -2.493 -11.974 1.00 22.54 H new ATOM 68 N CYS A 7 -3.284 -3.146 -10.852 1.00 20.41 N ATOM 69 CA CYS A 7 -2.429 -4.325 -10.928 1.00 73.03 C ATOM 70 C CYS A 7 -2.206 -4.926 -9.543 1.00 41.44 C ATOM 71 O CYS A 7 -2.400 -4.258 -8.528 1.00 20.33 O ATOM 72 CB CYS A 7 -1.085 -3.965 -11.563 1.00 64.43 C ATOM 73 SG CYS A 7 -1.196 -2.713 -12.881 1.00 51.23 S ATOM 0 H CYS A 7 -2.834 -2.324 -10.449 1.00 20.41 H new ATOM 0 HA CYS A 7 -2.930 -5.067 -11.550 1.00 73.03 H new ATOM 0 HB2 CYS A 7 -0.414 -3.600 -10.785 1.00 64.43 H new ATOM 0 HB3 CYS A 7 -0.635 -4.869 -11.973 1.00 64.43 H new ATOM 78 N MET A 8 -1.796 -6.190 -9.512 1.00 15.53 N ATOM 79 CA MET A 8 -1.545 -6.880 -8.252 1.00 11.42 C ATOM 80 C MET A 8 -0.205 -7.608 -8.289 1.00 34.21 C ATOM 81 O MET A 8 0.295 -7.983 -9.349 1.00 63.13 O ATOM 82 CB MET A 8 -2.671 -7.872 -7.956 1.00 22.50 C ATOM 83 CG MET A 8 -4.011 -7.208 -7.683 1.00 64.40 C ATOM 84 SD MET A 8 -5.073 -8.200 -6.616 1.00 21.41 S ATOM 85 CE MET A 8 -6.645 -8.038 -7.458 1.00 14.41 C ATOM 0 H MET A 8 -1.631 -6.757 -10.344 1.00 15.53 H new ATOM 0 HA MET A 8 -1.511 -6.134 -7.458 1.00 11.42 H new ATOM 0 HB2 MET A 8 -2.777 -8.551 -8.802 1.00 22.50 H new ATOM 0 HB3 MET A 8 -2.393 -8.478 -7.094 1.00 22.50 H new ATOM 0 HG2 MET A 8 -3.843 -6.236 -7.219 1.00 64.40 H new ATOM 0 HG3 MET A 8 -4.521 -7.026 -8.629 1.00 64.40 H new ATOM 0 HE1 MET A 8 -7.407 -8.599 -6.917 1.00 14.41 H new ATOM 0 HE2 MET A 8 -6.929 -6.986 -7.499 1.00 14.41 H new ATOM 0 HE3 MET A 8 -6.557 -8.430 -8.471 1.00 14.41 H new ATOM 95 N PRO A 9 0.390 -7.814 -7.105 1.00 23.21 N ATOM 96 CA PRO A 9 1.680 -8.500 -6.976 1.00 53.51 C ATOM 97 C PRO A 9 1.580 -9.987 -7.295 1.00 71.23 C ATOM 98 O PRO A 9 0.858 -10.729 -6.628 1.00 53.32 O ATOM 99 CB PRO A 9 2.046 -8.292 -5.505 1.00 4.34 C ATOM 100 CG PRO A 9 0.742 -8.096 -4.813 1.00 55.30 C ATOM 101 CD PRO A 9 -0.149 -7.394 -5.801 1.00 33.33 C ATOM 0 HA PRO A 9 2.421 -8.109 -7.673 1.00 53.51 H new ATOM 0 HB2 PRO A 9 2.581 -9.153 -5.105 1.00 4.34 H new ATOM 0 HB3 PRO A 9 2.696 -7.426 -5.378 1.00 4.34 H new ATOM 0 HG2 PRO A 9 0.313 -9.051 -4.511 1.00 55.30 H new ATOM 0 HG3 PRO A 9 0.866 -7.501 -3.908 1.00 55.30 H new ATOM 0 HD2 PRO A 9 -1.191 -7.690 -5.683 1.00 33.33 H new ATOM 0 HD3 PRO A 9 -0.109 -6.312 -5.680 1.00 33.33 H new ATOM 109 N CYS A 10 2.309 -10.418 -8.319 1.00 23.31 N ATOM 110 CA CYS A 10 2.303 -11.818 -8.727 1.00 44.11 C ATOM 111 C CYS A 10 3.711 -12.406 -8.674 1.00 15.11 C ATOM 112 O CYS A 10 4.403 -12.480 -9.688 1.00 54.03 O ATOM 113 CB CYS A 10 1.734 -11.956 -10.140 1.00 60.24 C ATOM 114 SG CYS A 10 0.036 -12.615 -10.197 1.00 4.31 S ATOM 0 H CYS A 10 2.912 -9.818 -8.882 1.00 23.31 H new ATOM 0 HA CYS A 10 1.671 -12.371 -8.032 1.00 44.11 H new ATOM 0 HB2 CYS A 10 1.750 -10.979 -10.623 1.00 60.24 H new ATOM 0 HB3 CYS A 10 2.386 -12.609 -10.720 1.00 60.24 H new ATOM 119 N GLY A 11 4.127 -12.823 -7.482 1.00 60.51 N ATOM 120 CA GLY A 11 5.449 -13.400 -7.318 1.00 52.33 C ATOM 121 C GLY A 11 6.541 -12.518 -7.892 1.00 34.40 C ATOM 122 O GLY A 11 7.226 -12.904 -8.838 1.00 41.20 O ATOM 0 H GLY A 11 3.573 -12.772 -6.627 1.00 60.51 H new ATOM 0 HA2 GLY A 11 5.640 -13.567 -6.258 1.00 52.33 H new ATOM 0 HA3 GLY A 11 5.480 -14.375 -7.805 1.00 52.33 H new ATOM 126 N GLY A 12 6.702 -11.330 -7.319 1.00 0.43 N ATOM 127 CA GLY A 12 7.718 -10.409 -7.793 1.00 44.05 C ATOM 128 C GLY A 12 7.366 -9.799 -9.136 1.00 4.54 C ATOM 129 O GLY A 12 8.206 -9.166 -9.776 1.00 32.23 O ATOM 0 H GLY A 12 6.147 -10.989 -6.534 1.00 0.43 H new ATOM 0 HA2 GLY A 12 7.853 -9.613 -7.060 1.00 44.05 H new ATOM 0 HA3 GLY A 12 8.670 -10.933 -7.874 1.00 44.05 H new ATOM 133 N GLU A 13 6.122 -9.990 -9.563 1.00 2.41 N ATOM 134 CA GLU A 13 5.663 -9.455 -10.839 1.00 50.53 C ATOM 135 C GLU A 13 4.513 -8.473 -10.635 1.00 53.44 C ATOM 136 O GLU A 13 4.213 -8.075 -9.509 1.00 71.21 O ATOM 137 CB GLU A 13 5.221 -10.590 -11.764 1.00 75.31 C ATOM 138 CG GLU A 13 6.210 -11.742 -11.830 1.00 52.33 C ATOM 139 CD GLU A 13 7.505 -11.359 -12.519 1.00 5.23 C ATOM 140 OE1 GLU A 13 7.874 -12.031 -13.504 1.00 62.53 O ATOM 141 OE2 GLU A 13 8.151 -10.387 -12.072 1.00 74.52 O ATOM 0 H GLU A 13 5.415 -10.511 -9.044 1.00 2.41 H new ATOM 0 HA GLU A 13 6.495 -8.923 -11.301 1.00 50.53 H new ATOM 0 HB2 GLU A 13 4.257 -10.969 -11.425 1.00 75.31 H new ATOM 0 HB3 GLU A 13 5.072 -10.192 -12.768 1.00 75.31 H new ATOM 0 HG2 GLU A 13 6.429 -12.087 -10.819 1.00 52.33 H new ATOM 0 HG3 GLU A 13 5.754 -12.578 -12.360 1.00 52.33 H new ATOM 148 N CYS A 14 3.872 -8.085 -11.733 1.00 42.31 N ATOM 149 CA CYS A 14 2.756 -7.149 -11.677 1.00 52.12 C ATOM 150 C CYS A 14 1.761 -7.421 -12.802 1.00 41.01 C ATOM 151 O CYS A 14 2.024 -7.116 -13.966 1.00 1.13 O ATOM 152 CB CYS A 14 3.265 -5.709 -11.769 1.00 31.00 C ATOM 153 SG CYS A 14 2.214 -4.493 -10.912 1.00 1.32 S ATOM 0 H CYS A 14 4.107 -8.405 -12.673 1.00 42.31 H new ATOM 0 HA CYS A 14 2.247 -7.287 -10.723 1.00 52.12 H new ATOM 0 HB2 CYS A 14 4.271 -5.663 -11.351 1.00 31.00 H new ATOM 0 HB3 CYS A 14 3.344 -5.429 -12.820 1.00 31.00 H new ATOM 158 N CYS A 15 0.617 -7.997 -12.447 1.00 4.44 N ATOM 159 CA CYS A 15 -0.417 -8.311 -13.424 1.00 55.52 C ATOM 160 C CYS A 15 -1.475 -7.211 -13.469 1.00 63.12 C ATOM 161 O CYS A 15 -2.229 -7.020 -12.515 1.00 3.24 O ATOM 162 CB CYS A 15 -1.074 -9.651 -13.090 1.00 32.40 C ATOM 163 SG CYS A 15 -1.892 -10.452 -14.507 1.00 32.30 S ATOM 0 H CYS A 15 0.383 -8.256 -11.488 1.00 4.44 H new ATOM 0 HA CYS A 15 0.054 -8.379 -14.405 1.00 55.52 H new ATOM 0 HB2 CYS A 15 -0.316 -10.326 -12.693 1.00 32.40 H new ATOM 0 HB3 CYS A 15 -1.809 -9.496 -12.300 1.00 32.40 H new ATOM 168 N CYS A 16 -1.524 -6.491 -14.585 1.00 13.01 N ATOM 169 CA CYS A 16 -2.488 -5.411 -14.756 1.00 41.51 C ATOM 170 C CYS A 16 -3.646 -5.851 -15.647 1.00 41.53 C ATOM 171 O CYS A 16 -3.504 -6.764 -16.459 1.00 32.40 O ATOM 172 CB CYS A 16 -1.805 -4.181 -15.358 1.00 52.23 C ATOM 173 SG CYS A 16 -0.275 -3.686 -14.503 1.00 21.33 S ATOM 0 H CYS A 16 -0.907 -6.636 -15.384 1.00 13.01 H new ATOM 0 HA CYS A 16 -2.886 -5.154 -13.774 1.00 41.51 H new ATOM 0 HB2 CYS A 16 -1.575 -4.382 -16.404 1.00 52.23 H new ATOM 0 HB3 CYS A 16 -2.505 -3.345 -15.341 1.00 52.23 H new ATOM 178 N GLU A 17 -4.790 -5.193 -15.489 1.00 13.11 N ATOM 179 CA GLU A 17 -5.972 -5.517 -16.279 1.00 34.02 C ATOM 180 C GLU A 17 -5.679 -5.396 -17.771 1.00 72.25 C ATOM 181 O GLU A 17 -4.719 -4.749 -18.191 1.00 34.21 O ATOM 182 CB GLU A 17 -7.134 -4.596 -15.900 1.00 34.41 C ATOM 183 CG GLU A 17 -8.099 -5.213 -14.901 1.00 71.32 C ATOM 184 CD GLU A 17 -9.541 -5.150 -15.367 1.00 43.01 C ATOM 185 OE1 GLU A 17 -10.302 -6.095 -15.072 1.00 51.34 O ATOM 186 OE2 GLU A 17 -9.907 -4.155 -16.027 1.00 12.45 O ATOM 0 H GLU A 17 -4.923 -4.433 -14.822 1.00 13.11 H new ATOM 0 HA GLU A 17 -6.250 -6.549 -16.063 1.00 34.02 H new ATOM 0 HB2 GLU A 17 -6.733 -3.672 -15.482 1.00 34.41 H new ATOM 0 HB3 GLU A 17 -7.682 -4.326 -16.803 1.00 34.41 H new ATOM 0 HG2 GLU A 17 -7.822 -6.253 -14.729 1.00 71.32 H new ATOM 0 HG3 GLU A 17 -8.007 -4.696 -13.946 1.00 71.32 H new ATOM 193 N PRO A 18 -6.525 -6.034 -18.594 1.00 32.43 N ATOM 194 CA PRO A 18 -7.671 -6.808 -18.106 1.00 23.12 C ATOM 195 C PRO A 18 -7.245 -8.087 -17.392 1.00 51.32 C ATOM 196 O PRO A 18 -8.056 -8.745 -16.742 1.00 61.02 O ATOM 197 CB PRO A 18 -8.444 -7.141 -19.384 1.00 60.32 C ATOM 198 CG PRO A 18 -7.421 -7.106 -20.466 1.00 45.21 C ATOM 199 CD PRO A 18 -6.428 -6.050 -20.063 1.00 32.30 C ATOM 0 HA PRO A 18 -8.254 -6.253 -17.371 1.00 23.12 H new ATOM 0 HB2 PRO A 18 -8.916 -8.121 -19.317 1.00 60.32 H new ATOM 0 HB3 PRO A 18 -9.238 -6.417 -19.566 1.00 60.32 H new ATOM 0 HG2 PRO A 18 -6.936 -8.076 -20.576 1.00 45.21 H new ATOM 0 HG3 PRO A 18 -7.877 -6.867 -21.427 1.00 45.21 H new ATOM 0 HD2 PRO A 18 -5.420 -6.298 -20.397 1.00 32.30 H new ATOM 0 HD3 PRO A 18 -6.677 -5.080 -20.493 1.00 32.30 H new ATOM 207 N ASN A 19 -5.968 -8.432 -17.518 1.00 2.22 N ATOM 208 CA ASN A 19 -5.435 -9.632 -16.884 1.00 64.43 C ATOM 209 C ASN A 19 -5.760 -9.651 -15.394 1.00 22.12 C ATOM 210 O ASN A 19 -6.286 -8.680 -14.851 1.00 34.14 O ATOM 211 CB ASN A 19 -3.920 -9.712 -17.088 1.00 74.44 C ATOM 212 CG ASN A 19 -3.503 -9.299 -18.487 1.00 22.35 C ATOM 213 OD1 ASN A 19 -4.032 -9.802 -19.478 1.00 43.32 O ATOM 214 ND2 ASN A 19 -2.549 -8.379 -18.571 1.00 62.44 N ATOM 0 H ASN A 19 -5.283 -7.898 -18.053 1.00 2.22 H new ATOM 0 HA ASN A 19 -5.904 -10.498 -17.351 1.00 64.43 H new ATOM 0 HB2 ASN A 19 -3.424 -9.071 -16.360 1.00 74.44 H new ATOM 0 HB3 ASN A 19 -3.584 -10.731 -16.897 1.00 74.44 H new ATOM 0 HD21 ASN A 19 -2.226 -8.061 -19.485 1.00 62.44 H new ATOM 0 HD22 ASN A 19 -2.139 -7.990 -17.722 1.00 62.44 H new ATOM 221 N SER A 20 -5.442 -10.763 -14.738 1.00 43.22 N ATOM 222 CA SER A 20 -5.703 -10.910 -13.311 1.00 43.21 C ATOM 223 C SER A 20 -4.567 -11.664 -12.626 1.00 73.31 C ATOM 224 O SER A 20 -3.919 -12.518 -13.232 1.00 42.12 O ATOM 225 CB SER A 20 -7.026 -11.643 -13.086 1.00 73.20 C ATOM 226 OG SER A 20 -8.122 -10.747 -13.144 1.00 13.24 O ATOM 0 H SER A 20 -5.003 -11.575 -15.172 1.00 43.22 H new ATOM 0 HA SER A 20 -5.770 -9.914 -12.874 1.00 43.21 H new ATOM 0 HB2 SER A 20 -7.147 -12.420 -13.840 1.00 73.20 H new ATOM 0 HB3 SER A 20 -7.010 -12.140 -12.116 1.00 73.20 H new ATOM 0 HG SER A 20 -7.857 -9.937 -13.628 1.00 13.24 H new ATOM 232 N CYS A 21 -4.332 -11.343 -11.358 1.00 72.23 N ATOM 233 CA CYS A 21 -3.276 -11.989 -10.589 1.00 4.43 C ATOM 234 C CYS A 21 -3.842 -13.105 -9.716 1.00 54.02 C ATOM 235 O CYS A 21 -4.271 -12.867 -8.587 1.00 10.33 O ATOM 236 CB CYS A 21 -2.552 -10.962 -9.716 1.00 2.34 C ATOM 237 SG CYS A 21 -1.086 -11.618 -8.856 1.00 44.24 S ATOM 0 H CYS A 21 -4.859 -10.639 -10.841 1.00 72.23 H new ATOM 0 HA CYS A 21 -2.566 -12.426 -11.291 1.00 4.43 H new ATOM 0 HB2 CYS A 21 -2.248 -10.121 -10.339 1.00 2.34 H new ATOM 0 HB3 CYS A 21 -3.251 -10.574 -8.975 1.00 2.34 H new ATOM 242 N ILE A 22 -3.841 -14.323 -10.248 1.00 43.41 N ATOM 243 CA ILE A 22 -4.353 -15.475 -9.518 1.00 32.32 C ATOM 244 C ILE A 22 -3.372 -16.641 -9.573 1.00 30.32 C ATOM 245 O ILE A 22 -2.561 -16.741 -10.494 1.00 75.11 O ATOM 246 CB ILE A 22 -5.713 -15.936 -10.076 1.00 23.23 C ATOM 247 CG1 ILE A 22 -6.614 -14.729 -10.345 1.00 23.30 C ATOM 248 CG2 ILE A 22 -6.383 -16.899 -9.108 1.00 33.43 C ATOM 249 CD1 ILE A 22 -7.067 -14.021 -9.088 1.00 5.25 C ATOM 0 H ILE A 22 -3.491 -14.537 -11.182 1.00 43.41 H new ATOM 0 HA ILE A 22 -4.482 -15.160 -8.482 1.00 32.32 H new ATOM 0 HB ILE A 22 -5.545 -16.457 -11.019 1.00 23.23 H new ATOM 0 HG12 ILE A 22 -6.080 -14.021 -10.978 1.00 23.30 H new ATOM 0 HG13 ILE A 22 -7.491 -15.058 -10.903 1.00 23.30 H new ATOM 0 HG21 ILE A 22 -7.343 -17.216 -9.516 1.00 33.43 H new ATOM 0 HG22 ILE A 22 -5.745 -17.771 -8.962 1.00 33.43 H new ATOM 0 HG23 ILE A 22 -6.542 -16.401 -8.151 1.00 33.43 H new ATOM 0 HD11 ILE A 22 -7.702 -13.176 -9.355 1.00 5.25 H new ATOM 0 HD12 ILE A 22 -7.629 -14.714 -8.463 1.00 5.25 H new ATOM 0 HD13 ILE A 22 -6.197 -13.662 -8.539 1.00 5.25 H new ATOM 261 N ASP A 23 -3.452 -17.522 -8.581 1.00 54.05 N ATOM 262 CA ASP A 23 -2.573 -18.684 -8.518 1.00 14.12 C ATOM 263 C ASP A 23 -1.108 -18.260 -8.551 1.00 15.54 C ATOM 264 O ASP A 23 -0.233 -19.042 -8.918 1.00 31.02 O ATOM 265 CB ASP A 23 -2.867 -19.637 -9.678 1.00 14.43 C ATOM 266 CG ASP A 23 -2.517 -21.074 -9.349 1.00 21.41 C ATOM 267 OD1 ASP A 23 -1.651 -21.289 -8.475 1.00 52.30 O ATOM 268 OD2 ASP A 23 -3.108 -21.986 -9.966 1.00 44.42 O ATOM 0 H ASP A 23 -4.116 -17.453 -7.810 1.00 54.05 H new ATOM 0 HA ASP A 23 -2.762 -19.200 -7.577 1.00 14.12 H new ATOM 0 HB2 ASP A 23 -3.924 -19.574 -9.937 1.00 14.43 H new ATOM 0 HB3 ASP A 23 -2.304 -19.321 -10.556 1.00 14.43 H new ATOM 273 N GLY A 24 -0.850 -17.014 -8.165 1.00 5.33 N ATOM 274 CA GLY A 24 0.510 -16.507 -8.159 1.00 2.55 C ATOM 275 C GLY A 24 1.029 -16.221 -9.554 1.00 14.51 C ATOM 276 O GLY A 24 2.197 -15.874 -9.732 1.00 71.22 O ATOM 0 H GLY A 24 -1.558 -16.347 -7.857 1.00 5.33 H new ATOM 0 HA2 GLY A 24 0.551 -15.594 -7.565 1.00 2.55 H new ATOM 0 HA3 GLY A 24 1.163 -17.233 -7.674 1.00 2.55 H new ATOM 280 N THR A 25 0.159 -16.367 -10.548 1.00 55.15 N ATOM 281 CA THR A 25 0.535 -16.125 -11.935 1.00 43.14 C ATOM 282 C THR A 25 -0.388 -15.100 -12.585 1.00 63.31 C ATOM 283 O THR A 25 -1.410 -14.720 -12.013 1.00 43.55 O ATOM 284 CB THR A 25 0.503 -17.425 -12.761 1.00 40.33 C ATOM 285 OG1 THR A 25 1.115 -17.209 -14.038 1.00 24.43 O ATOM 286 CG2 THR A 25 -0.926 -17.908 -12.954 1.00 55.01 C ATOM 0 H THR A 25 -0.812 -16.652 -10.418 1.00 55.15 H new ATOM 0 HA THR A 25 1.553 -15.736 -11.923 1.00 43.14 H new ATOM 0 HB THR A 25 1.058 -18.189 -12.217 1.00 40.33 H new ATOM 0 HG1 THR A 25 1.092 -18.040 -14.556 1.00 24.43 H new ATOM 0 HG21 THR A 25 -0.923 -18.827 -13.540 1.00 55.01 H new ATOM 0 HG22 THR A 25 -1.380 -18.099 -11.982 1.00 55.01 H new ATOM 0 HG23 THR A 25 -1.500 -17.145 -13.479 1.00 55.01 H new ATOM 294 N CYS A 26 -0.022 -14.657 -13.783 1.00 61.33 N ATOM 295 CA CYS A 26 -0.817 -13.676 -14.512 1.00 31.41 C ATOM 296 C CYS A 26 -1.841 -14.365 -15.410 1.00 12.04 C ATOM 297 O CYS A 26 -1.512 -14.835 -16.499 1.00 25.10 O ATOM 298 CB CYS A 26 0.090 -12.776 -15.352 1.00 64.04 C ATOM 299 SG CYS A 26 -0.661 -11.180 -15.807 1.00 43.11 S ATOM 0 H CYS A 26 0.821 -14.962 -14.270 1.00 61.33 H new ATOM 0 HA CYS A 26 -1.351 -13.065 -13.784 1.00 31.41 H new ATOM 0 HB2 CYS A 26 1.010 -12.588 -14.799 1.00 64.04 H new ATOM 0 HB3 CYS A 26 0.368 -13.307 -16.262 1.00 64.04 H new ATOM 304 N HIS A 27 -3.085 -14.420 -14.944 1.00 72.54 N ATOM 305 CA HIS A 27 -4.158 -15.051 -15.705 1.00 54.41 C ATOM 306 C HIS A 27 -4.677 -14.113 -16.792 1.00 32.35 C ATOM 307 O HIS A 27 -5.485 -13.223 -16.524 1.00 4.21 O ATOM 308 CB HIS A 27 -5.303 -15.454 -14.775 1.00 25.43 C ATOM 309 CG HIS A 27 -4.978 -16.627 -13.900 1.00 54.45 C ATOM 310 ND1 HIS A 27 -5.720 -17.789 -13.895 1.00 63.22 N ATOM 311 CD2 HIS A 27 -3.984 -16.812 -13.000 1.00 55.35 C ATOM 312 CE1 HIS A 27 -5.197 -18.638 -13.028 1.00 61.25 C ATOM 313 NE2 HIS A 27 -4.142 -18.069 -12.472 1.00 75.43 N ATOM 0 H HIS A 27 -3.375 -14.036 -14.045 1.00 72.54 H new ATOM 0 HA HIS A 27 -3.755 -15.945 -16.182 1.00 54.41 H new ATOM 0 HB2 HIS A 27 -5.566 -14.604 -14.146 1.00 25.43 H new ATOM 0 HB3 HIS A 27 -6.182 -15.691 -15.375 1.00 25.43 H new ATOM 0 HD1 HIS A 27 -6.544 -17.966 -14.470 1.00 63.22 H new ATOM 0 HD2 HIS A 27 -3.211 -16.103 -12.745 1.00 55.35 H new ATOM 0 HE1 HIS A 27 -5.569 -19.629 -12.811 1.00 61.25 H new ATOM 321 N HIS A 28 -4.207 -14.319 -18.018 1.00 35.31 N ATOM 322 CA HIS A 28 -4.624 -13.492 -19.145 1.00 20.31 C ATOM 323 C HIS A 28 -6.143 -13.489 -19.284 1.00 73.55 C ATOM 324 O HIS A 28 -6.832 -14.312 -18.683 1.00 31.53 O ATOM 325 CB HIS A 28 -3.982 -13.995 -20.438 1.00 73.34 C ATOM 326 CG HIS A 28 -4.095 -15.477 -20.626 1.00 50.01 C ATOM 327 ND1 HIS A 28 -3.070 -16.252 -21.126 1.00 31.42 N ATOM 328 CD2 HIS A 28 -5.119 -16.326 -20.376 1.00 54.32 C ATOM 329 CE1 HIS A 28 -3.460 -17.514 -21.177 1.00 2.42 C ATOM 330 NE2 HIS A 28 -4.700 -17.585 -20.727 1.00 64.20 N ATOM 0 H HIS A 28 -3.538 -15.051 -18.256 1.00 35.31 H new ATOM 0 HA HIS A 28 -4.293 -12.471 -18.957 1.00 20.31 H new ATOM 0 HB2 HIS A 28 -4.449 -13.493 -21.285 1.00 73.34 H new ATOM 0 HB3 HIS A 28 -2.928 -13.716 -20.443 1.00 73.34 H new ATOM 0 HD2 HIS A 28 -6.086 -16.062 -19.975 1.00 54.32 H new ATOM 0 HE1 HIS A 28 -2.866 -18.345 -21.527 1.00 2.42 H new ATOM 0 HE2 HIS A 28 -5.256 -18.437 -20.652 1.00 64.20 H new ATOM 338 N GLU A 29 -6.658 -12.558 -20.081 1.00 61.13 N ATOM 339 CA GLU A 29 -8.096 -12.448 -20.298 1.00 22.24 C ATOM 340 C GLU A 29 -8.414 -12.316 -21.784 1.00 61.42 C ATOM 341 O GLU A 29 -7.842 -11.478 -22.480 1.00 43.24 O ATOM 342 CB GLU A 29 -8.658 -11.246 -19.536 1.00 31.11 C ATOM 343 CG GLU A 29 -8.855 -11.504 -18.051 1.00 43.15 C ATOM 344 CD GLU A 29 -9.694 -12.737 -17.780 1.00 25.44 C ATOM 345 OE1 GLU A 29 -9.374 -13.472 -16.821 1.00 13.31 O ATOM 346 OE2 GLU A 29 -10.668 -12.969 -18.525 1.00 13.12 O ATOM 0 H GLU A 29 -6.101 -11.869 -20.587 1.00 61.13 H new ATOM 0 HA GLU A 29 -8.565 -13.358 -19.924 1.00 22.24 H new ATOM 0 HB2 GLU A 29 -7.984 -10.399 -19.663 1.00 31.11 H new ATOM 0 HB3 GLU A 29 -9.614 -10.962 -19.977 1.00 31.11 H new ATOM 0 HG2 GLU A 29 -7.882 -11.619 -17.574 1.00 43.15 H new ATOM 0 HG3 GLU A 29 -9.333 -10.637 -17.596 1.00 43.15 H new ATOM 353 N SER A 30 -9.330 -13.151 -22.264 1.00 33.45 N ATOM 354 CA SER A 30 -9.722 -13.132 -23.668 1.00 70.00 C ATOM 355 C SER A 30 -11.046 -12.397 -23.853 1.00 32.15 C ATOM 356 O SER A 30 -11.079 -11.267 -24.339 1.00 0.33 O ATOM 357 CB SER A 30 -9.838 -14.559 -24.207 1.00 35.24 C ATOM 358 OG SER A 30 -8.573 -15.196 -24.240 1.00 71.45 O ATOM 0 H SER A 30 -9.815 -13.850 -21.701 1.00 33.45 H new ATOM 0 HA SER A 30 -8.951 -12.602 -24.227 1.00 70.00 H new ATOM 0 HB2 SER A 30 -10.521 -15.133 -23.581 1.00 35.24 H new ATOM 0 HB3 SER A 30 -10.265 -14.539 -25.210 1.00 35.24 H new ATOM 0 HG SER A 30 -8.674 -16.107 -24.587 1.00 71.45 H new ATOM 364 N SER A 31 -12.137 -13.048 -23.461 1.00 23.25 N ATOM 365 CA SER A 31 -13.465 -12.459 -23.586 1.00 21.44 C ATOM 366 C SER A 31 -14.245 -12.596 -22.281 1.00 44.33 C ATOM 367 O SER A 31 -13.930 -13.421 -21.424 1.00 32.14 O ATOM 368 CB SER A 31 -14.236 -13.126 -24.726 1.00 72.42 C ATOM 369 OG SER A 31 -13.858 -14.484 -24.872 1.00 64.13 O ATOM 0 H SER A 31 -12.127 -13.983 -23.054 1.00 23.25 H new ATOM 0 HA SER A 31 -13.346 -11.399 -23.809 1.00 21.44 H new ATOM 0 HB2 SER A 31 -15.307 -13.062 -24.531 1.00 72.42 H new ATOM 0 HB3 SER A 31 -14.049 -12.591 -25.657 1.00 72.42 H new ATOM 0 HG SER A 31 -14.366 -14.888 -25.606 1.00 64.13 H new ATOM 375 N PRO A 32 -15.287 -11.766 -22.127 1.00 34.31 N ATOM 376 CA PRO A 32 -16.135 -11.774 -20.931 1.00 22.22 C ATOM 377 C PRO A 32 -16.994 -13.030 -20.838 1.00 35.23 C ATOM 378 O PRO A 32 -17.519 -13.357 -19.774 1.00 61.11 O ATOM 379 CB PRO A 32 -17.016 -10.536 -21.112 1.00 4.50 C ATOM 380 CG PRO A 32 -17.057 -10.312 -22.584 1.00 70.23 C ATOM 381 CD PRO A 32 -15.720 -10.757 -23.108 1.00 62.34 C ATOM 0 HA PRO A 32 -15.546 -11.764 -20.014 1.00 22.22 H new ATOM 0 HB2 PRO A 32 -18.015 -10.699 -20.708 1.00 4.50 H new ATOM 0 HB3 PRO A 32 -16.599 -9.674 -20.592 1.00 4.50 H new ATOM 0 HG2 PRO A 32 -17.865 -10.881 -23.043 1.00 70.23 H new ATOM 0 HG3 PRO A 32 -17.236 -9.262 -22.814 1.00 70.23 H new ATOM 0 HD2 PRO A 32 -15.801 -11.179 -24.109 1.00 62.34 H new ATOM 0 HD3 PRO A 32 -15.016 -9.927 -23.168 1.00 62.34 H new ATOM 389 N ASN A 33 -17.134 -13.731 -21.959 1.00 11.43 N ATOM 390 CA ASN A 33 -17.931 -14.951 -22.003 1.00 22.31 C ATOM 391 C ASN A 33 -17.039 -16.177 -22.178 1.00 51.22 C ATOM 392 O ASN A 33 -15.824 -16.055 -22.330 1.00 22.31 O ATOM 393 CB ASN A 33 -18.949 -14.880 -23.143 1.00 45.11 C ATOM 394 CG ASN A 33 -18.333 -15.211 -24.489 1.00 31.10 C ATOM 395 OD1 ASN A 33 -17.549 -14.434 -25.034 1.00 12.43 O ATOM 396 ND2 ASN A 33 -18.687 -16.370 -25.032 1.00 63.20 N ATOM 0 H ASN A 33 -16.706 -13.475 -22.849 1.00 11.43 H new ATOM 0 HA ASN A 33 -18.463 -15.042 -21.056 1.00 22.31 H new ATOM 0 HB2 ASN A 33 -19.766 -15.572 -22.940 1.00 45.11 H new ATOM 0 HB3 ASN A 33 -19.380 -13.880 -23.180 1.00 45.11 H new ATOM 0 HD21 ASN A 33 -18.306 -16.647 -25.937 1.00 63.20 H new ATOM 0 HD22 ASN A 33 -19.340 -16.983 -24.544 1.00 63.20 H new TER 403 ASN A 33