USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 241 hydrogens (2 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 Set 1.1: A 26 ASN : amide:sc= 0.971 K(o=2.2,f=-2.3) USER MOD Set 1.2: A 27 THR OG1 : rot -67:sc= 1.23 USER MOD Set 2.1: A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Set 3.1: A 3 ASN : amide:sc= 0.664 K(o=1.3,f=0.75) USER MOD Set 3.2: A 6 THR OG1 : rot -177:sc= 0.607 USER MOD Single : A 1 CYS N :NH3+ 142:sc= 0.078 (180deg=0) USER MOD Single : A 2 SER OG : rot 103:sc= 0.0863 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 67:sc= 0.00637 USER MOD Single : A 17 HIS : no HD1:sc=-0.00851 X(o=-0.0085,f=-0.1) USER MOD Single : A 18 LYS NZ :NH3+ -104:sc= 1.26 (180deg=-0.407) USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 THR OG1 : rot -4:sc= 0.0194 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 42.321 29.863 25.311 1.00 0.00 N ATOM 2 CA CYS A 1 43.062 28.596 25.114 1.00 0.00 C ATOM 3 C CYS A 1 44.527 28.811 25.497 1.00 0.00 C ATOM 4 O CYS A 1 45.039 29.885 25.213 1.00 0.00 O ATOM 5 CB CYS A 1 42.950 28.108 23.652 1.00 0.00 C ATOM 6 SG CYS A 1 44.110 26.784 23.177 1.00 0.00 S ATOM 0 H1 CYS A 1 41.623 29.979 24.549 1.00 0.00 H new ATOM 0 H2 CYS A 1 41.832 29.840 26.229 1.00 0.00 H new ATOM 0 H3 CYS A 1 42.987 30.661 25.294 1.00 0.00 H new ATOM 0 HA CYS A 1 42.626 27.826 25.751 1.00 0.00 H new ATOM 0 HB2 CYS A 1 41.933 27.755 23.482 1.00 0.00 H new ATOM 0 HB3 CYS A 1 43.107 28.960 22.990 1.00 0.00 H new ATOM 11 N SER A 2 45.150 27.840 26.172 1.00 0.00 N ATOM 12 CA SER A 2 46.558 27.862 26.581 1.00 0.00 C ATOM 13 C SER A 2 47.172 26.465 26.435 1.00 0.00 C ATOM 14 O SER A 2 47.936 26.223 25.502 1.00 0.00 O ATOM 15 CB SER A 2 46.715 28.417 28.005 1.00 0.00 C ATOM 16 OG SER A 2 45.892 27.701 28.923 1.00 0.00 O ATOM 0 H SER A 2 44.671 26.987 26.459 1.00 0.00 H new ATOM 0 HA SER A 2 47.104 28.536 25.921 1.00 0.00 H new ATOM 0 HB2 SER A 2 47.758 28.347 28.314 1.00 0.00 H new ATOM 0 HB3 SER A 2 46.449 29.474 28.019 1.00 0.00 H new ATOM 0 HG SER A 2 46.444 27.077 29.439 1.00 0.00 H new ATOM 22 N ASN A 3 46.785 25.512 27.285 1.00 0.00 N ATOM 23 CA ASN A 3 47.251 24.133 27.218 1.00 0.00 C ATOM 24 C ASN A 3 46.592 23.409 26.019 1.00 0.00 C ATOM 25 O ASN A 3 45.436 22.989 26.087 1.00 0.00 O ATOM 26 CB ASN A 3 46.998 23.407 28.542 1.00 0.00 C ATOM 27 CG ASN A 3 47.647 22.035 28.513 1.00 0.00 C ATOM 28 OD1 ASN A 3 48.759 21.855 28.048 1.00 0.00 O ATOM 29 ND2 ASN A 3 46.995 21.019 29.022 1.00 0.00 N ATOM 0 H ASN A 3 46.130 25.683 28.048 1.00 0.00 H new ATOM 0 HA ASN A 3 48.329 24.128 27.057 1.00 0.00 H new ATOM 0 HB2 ASN A 3 47.400 23.991 29.370 1.00 0.00 H new ATOM 0 HB3 ASN A 3 45.926 23.308 28.713 1.00 0.00 H new ATOM 0 HD21 ASN A 3 47.419 20.091 29.026 1.00 0.00 H new ATOM 0 HD22 ASN A 3 46.064 21.156 29.414 1.00 0.00 H new ATOM 36 N LEU A 4 47.326 23.272 24.900 1.00 0.00 N ATOM 37 CA LEU A 4 46.922 22.677 23.605 1.00 0.00 C ATOM 38 C LEU A 4 46.030 21.420 23.744 1.00 0.00 C ATOM 39 O LEU A 4 44.965 21.378 23.123 1.00 0.00 O ATOM 40 CB LEU A 4 48.167 22.408 22.741 1.00 0.00 C ATOM 41 CG LEU A 4 49.074 23.623 22.503 1.00 0.00 C ATOM 42 CD1 LEU A 4 50.330 23.184 21.750 1.00 0.00 C ATOM 43 CD2 LEU A 4 48.389 24.722 21.693 1.00 0.00 C ATOM 0 H LEU A 4 48.292 23.598 24.871 1.00 0.00 H new ATOM 0 HA LEU A 4 46.290 23.409 23.102 1.00 0.00 H new ATOM 0 HB2 LEU A 4 48.756 21.623 23.216 1.00 0.00 H new ATOM 0 HB3 LEU A 4 47.842 22.023 21.775 1.00 0.00 H new ATOM 0 HG LEU A 4 49.320 24.029 23.484 1.00 0.00 H new ATOM 0 HD11 LEU A 4 50.974 24.047 21.581 1.00 0.00 H new ATOM 0 HD12 LEU A 4 50.867 22.441 22.340 1.00 0.00 H new ATOM 0 HD13 LEU A 4 50.046 22.750 20.791 1.00 0.00 H new ATOM 0 HD21 LEU A 4 49.078 25.556 21.556 1.00 0.00 H new ATOM 0 HD22 LEU A 4 48.097 24.328 20.719 1.00 0.00 H new ATOM 0 HD23 LEU A 4 47.503 25.067 22.225 1.00 0.00 H new ATOM 55 N SER A 5 46.439 20.423 24.542 1.00 0.00 N ATOM 56 CA SER A 5 45.660 19.192 24.751 1.00 0.00 C ATOM 57 C SER A 5 44.292 19.522 25.338 1.00 0.00 C ATOM 58 O SER A 5 43.259 19.105 24.815 1.00 0.00 O ATOM 59 CB SER A 5 46.417 18.173 25.611 1.00 0.00 C ATOM 60 OG SER A 5 46.876 18.752 26.812 1.00 0.00 O ATOM 0 H SER A 5 47.317 20.446 25.060 1.00 0.00 H new ATOM 0 HA SER A 5 45.508 18.723 23.779 1.00 0.00 H new ATOM 0 HB2 SER A 5 45.764 17.330 25.838 1.00 0.00 H new ATOM 0 HB3 SER A 5 47.263 17.778 25.049 1.00 0.00 H new ATOM 0 HG SER A 5 47.353 18.077 27.339 1.00 0.00 H new ATOM 66 N THR A 6 44.253 20.332 26.416 1.00 0.00 N ATOM 67 CA THR A 6 43.002 20.783 27.075 1.00 0.00 C ATOM 68 C THR A 6 42.128 21.567 26.102 1.00 0.00 C ATOM 69 O THR A 6 40.910 21.447 26.178 1.00 0.00 O ATOM 70 CB THR A 6 43.288 21.610 28.319 1.00 0.00 C ATOM 71 OG1 THR A 6 44.140 20.921 29.202 1.00 0.00 O ATOM 72 CG2 THR A 6 42.043 21.919 29.148 1.00 0.00 C ATOM 0 H THR A 6 45.095 20.697 26.861 1.00 0.00 H new ATOM 0 HA THR A 6 42.460 19.890 27.388 1.00 0.00 H new ATOM 0 HB THR A 6 43.728 22.528 27.930 1.00 0.00 H new ATOM 0 HG1 THR A 6 44.271 21.455 30.013 1.00 0.00 H new ATOM 0 HG21 THR A 6 42.324 22.511 30.019 1.00 0.00 H new ATOM 0 HG22 THR A 6 41.332 22.480 28.541 1.00 0.00 H new ATOM 0 HG23 THR A 6 41.584 20.987 29.476 1.00 0.00 H new ATOM 80 N CYS A 7 42.687 22.322 25.148 1.00 0.00 N ATOM 81 CA CYS A 7 41.908 23.051 24.139 1.00 0.00 C ATOM 82 C CYS A 7 41.153 22.063 23.220 1.00 0.00 C ATOM 83 O CYS A 7 39.958 22.256 22.976 1.00 0.00 O ATOM 84 CB CYS A 7 42.789 24.031 23.367 1.00 0.00 C ATOM 85 SG CYS A 7 43.664 25.237 24.428 1.00 0.00 S ATOM 0 H CYS A 7 43.695 22.445 25.054 1.00 0.00 H new ATOM 0 HA CYS A 7 41.152 23.654 24.643 1.00 0.00 H new ATOM 0 HB2 CYS A 7 43.524 23.468 22.792 1.00 0.00 H new ATOM 0 HB3 CYS A 7 42.171 24.573 22.651 1.00 0.00 H new ATOM 90 N VAL A 8 41.844 21.010 22.733 1.00 0.00 N ATOM 91 CA VAL A 8 41.223 19.983 21.870 1.00 0.00 C ATOM 92 C VAL A 8 40.173 19.237 22.695 1.00 0.00 C ATOM 93 O VAL A 8 39.043 19.086 22.235 1.00 0.00 O ATOM 94 CB VAL A 8 42.262 19.022 21.276 1.00 0.00 C ATOM 95 CG1 VAL A 8 41.616 17.829 20.558 1.00 0.00 C ATOM 96 CG2 VAL A 8 43.126 19.765 20.247 1.00 0.00 C ATOM 0 H VAL A 8 42.833 20.849 22.923 1.00 0.00 H new ATOM 0 HA VAL A 8 40.748 20.468 21.018 1.00 0.00 H new ATOM 0 HB VAL A 8 42.857 18.652 22.111 1.00 0.00 H new ATOM 0 HG11 VAL A 8 42.395 17.181 20.156 1.00 0.00 H new ATOM 0 HG12 VAL A 8 41.004 17.267 21.264 1.00 0.00 H new ATOM 0 HG13 VAL A 8 40.989 18.191 19.743 1.00 0.00 H new ATOM 0 HG21 VAL A 8 43.862 19.080 19.828 1.00 0.00 H new ATOM 0 HG22 VAL A 8 42.491 20.149 19.448 1.00 0.00 H new ATOM 0 HG23 VAL A 8 43.639 20.595 20.734 1.00 0.00 H new ATOM 106 N LEU A 9 40.494 18.833 23.939 1.00 0.00 N ATOM 107 CA LEU A 9 39.558 18.155 24.841 1.00 0.00 C ATOM 108 C LEU A 9 38.335 19.063 25.077 1.00 0.00 C ATOM 109 O LEU A 9 37.214 18.574 25.068 1.00 0.00 O ATOM 110 CB LEU A 9 40.268 17.766 26.151 1.00 0.00 C ATOM 111 CG LEU A 9 41.318 16.654 25.995 1.00 0.00 C ATOM 112 CD1 LEU A 9 42.171 16.567 27.263 1.00 0.00 C ATOM 113 CD2 LEU A 9 40.684 15.286 25.752 1.00 0.00 C ATOM 0 H LEU A 9 41.420 18.972 24.345 1.00 0.00 H new ATOM 0 HA LEU A 9 39.203 17.228 24.390 1.00 0.00 H new ATOM 0 HB2 LEU A 9 40.752 18.651 26.565 1.00 0.00 H new ATOM 0 HB3 LEU A 9 39.519 17.444 26.875 1.00 0.00 H new ATOM 0 HG LEU A 9 41.926 16.912 25.128 1.00 0.00 H new ATOM 0 HD11 LEU A 9 42.914 15.778 27.148 1.00 0.00 H new ATOM 0 HD12 LEU A 9 42.676 17.519 27.428 1.00 0.00 H new ATOM 0 HD13 LEU A 9 41.532 16.342 28.117 1.00 0.00 H new ATOM 0 HD21 LEU A 9 41.467 14.535 25.649 1.00 0.00 H new ATOM 0 HD22 LEU A 9 40.042 15.027 26.594 1.00 0.00 H new ATOM 0 HD23 LEU A 9 40.089 15.318 24.839 1.00 0.00 H new ATOM 125 N GLY A 10 38.520 20.379 25.246 1.00 0.00 N ATOM 126 CA GLY A 10 37.456 21.362 25.458 1.00 0.00 C ATOM 127 C GLY A 10 36.529 21.378 24.236 1.00 0.00 C ATOM 128 O GLY A 10 35.298 21.441 24.388 1.00 0.00 O ATOM 0 H GLY A 10 39.449 20.801 25.238 1.00 0.00 H new ATOM 0 HA2 GLY A 10 36.889 21.114 26.355 1.00 0.00 H new ATOM 0 HA3 GLY A 10 37.885 22.351 25.616 1.00 0.00 H new ATOM 132 N LYS A 11 37.092 21.327 22.997 1.00 0.00 N ATOM 133 CA LYS A 11 36.306 21.324 21.768 1.00 0.00 C ATOM 134 C LYS A 11 35.524 20.003 21.724 1.00 0.00 C ATOM 135 O LYS A 11 34.354 20.001 21.350 1.00 0.00 O ATOM 136 CB LYS A 11 37.204 21.516 20.521 1.00 0.00 C ATOM 137 CG LYS A 11 37.649 22.975 20.343 1.00 0.00 C ATOM 138 CD LYS A 11 36.483 23.894 19.945 1.00 0.00 C ATOM 139 CE LYS A 11 36.953 25.331 19.708 1.00 0.00 C ATOM 140 NZ LYS A 11 35.805 26.195 19.333 1.00 0.00 N ATOM 0 H LYS A 11 38.099 21.287 22.841 1.00 0.00 H new ATOM 0 HA LYS A 11 35.610 22.163 21.758 1.00 0.00 H new ATOM 0 HB2 LYS A 11 38.084 20.878 20.608 1.00 0.00 H new ATOM 0 HB3 LYS A 11 36.662 21.193 19.632 1.00 0.00 H new ATOM 0 HG2 LYS A 11 38.091 23.334 21.272 1.00 0.00 H new ATOM 0 HG3 LYS A 11 38.426 23.025 19.580 1.00 0.00 H new ATOM 0 HD2 LYS A 11 36.010 23.512 19.040 1.00 0.00 H new ATOM 0 HD3 LYS A 11 35.726 23.883 20.729 1.00 0.00 H new ATOM 0 HE2 LYS A 11 37.429 25.718 20.609 1.00 0.00 H new ATOM 0 HE3 LYS A 11 37.704 25.349 18.918 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 36.139 27.167 19.175 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 35.368 25.833 18.461 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 35.102 26.191 20.100 1.00 0.00 H new ATOM 154 N LEU A 12 36.103 18.881 22.185 1.00 0.00 N ATOM 155 CA LEU A 12 35.427 17.578 22.233 1.00 0.00 C ATOM 156 C LEU A 12 34.281 17.659 23.249 1.00 0.00 C ATOM 157 O LEU A 12 33.188 17.161 22.977 1.00 0.00 O ATOM 158 CB LEU A 12 36.431 16.432 22.468 1.00 0.00 C ATOM 159 CG LEU A 12 37.372 16.210 21.275 1.00 0.00 C ATOM 160 CD1 LEU A 12 38.496 15.256 21.678 1.00 0.00 C ATOM 161 CD2 LEU A 12 36.654 15.598 20.065 1.00 0.00 C ATOM 0 H LEU A 12 37.060 18.855 22.537 1.00 0.00 H new ATOM 0 HA LEU A 12 34.978 17.336 21.270 1.00 0.00 H new ATOM 0 HB2 LEU A 12 37.024 16.651 23.356 1.00 0.00 H new ATOM 0 HB3 LEU A 12 35.884 15.511 22.669 1.00 0.00 H new ATOM 0 HG LEU A 12 37.757 17.190 20.994 1.00 0.00 H new ATOM 0 HD11 LEU A 12 39.162 15.100 20.830 1.00 0.00 H new ATOM 0 HD12 LEU A 12 39.058 15.686 22.507 1.00 0.00 H new ATOM 0 HD13 LEU A 12 38.070 14.301 21.985 1.00 0.00 H new ATOM 0 HD21 LEU A 12 37.365 15.462 19.250 1.00 0.00 H new ATOM 0 HD22 LEU A 12 36.232 14.632 20.343 1.00 0.00 H new ATOM 0 HD23 LEU A 12 35.854 16.264 19.741 1.00 0.00 H new ATOM 173 N SER A 13 34.460 18.353 24.388 1.00 0.00 N ATOM 174 CA SER A 13 33.405 18.542 25.391 1.00 0.00 C ATOM 175 C SER A 13 32.250 19.329 24.751 1.00 0.00 C ATOM 176 O SER A 13 31.091 18.987 24.959 1.00 0.00 O ATOM 177 CB SER A 13 33.884 19.322 26.629 1.00 0.00 C ATOM 178 OG SER A 13 34.835 18.585 27.361 1.00 0.00 O ATOM 0 H SER A 13 35.344 18.798 24.636 1.00 0.00 H new ATOM 0 HA SER A 13 33.095 17.550 25.720 1.00 0.00 H new ATOM 0 HB2 SER A 13 34.318 20.272 26.318 1.00 0.00 H new ATOM 0 HB3 SER A 13 33.032 19.555 27.267 1.00 0.00 H new ATOM 0 HG SER A 13 35.652 18.485 26.829 1.00 0.00 H new ATOM 184 N GLN A 14 32.563 20.364 23.945 1.00 0.00 N ATOM 185 CA GLN A 14 31.593 21.184 23.209 1.00 0.00 C ATOM 186 C GLN A 14 30.820 20.301 22.203 1.00 0.00 C ATOM 187 O GLN A 14 29.596 20.425 22.103 1.00 0.00 O ATOM 188 CB GLN A 14 32.342 22.360 22.539 1.00 0.00 C ATOM 189 CG GLN A 14 31.428 23.454 21.970 1.00 0.00 C ATOM 190 CD GLN A 14 32.179 24.493 21.123 1.00 0.00 C ATOM 191 OE1 GLN A 14 33.248 24.999 21.439 1.00 0.00 O ATOM 192 NE2 GLN A 14 31.643 24.863 19.981 1.00 0.00 N ATOM 0 H GLN A 14 33.527 20.657 23.787 1.00 0.00 H new ATOM 0 HA GLN A 14 30.849 21.611 23.881 1.00 0.00 H new ATOM 0 HB2 GLN A 14 33.014 22.810 23.270 1.00 0.00 H new ATOM 0 HB3 GLN A 14 32.963 21.967 21.734 1.00 0.00 H new ATOM 0 HG2 GLN A 14 30.653 22.990 21.360 1.00 0.00 H new ATOM 0 HG3 GLN A 14 30.924 23.961 22.793 1.00 0.00 H new ATOM 0 HE21 GLN A 14 30.753 24.464 19.682 1.00 0.00 H new ATOM 0 HE22 GLN A 14 32.117 25.549 19.394 1.00 0.00 H new ATOM 201 N GLU A 15 31.509 19.402 21.479 1.00 0.00 N ATOM 202 CA GLU A 15 30.926 18.446 20.522 1.00 0.00 C ATOM 203 C GLU A 15 29.947 17.497 21.220 1.00 0.00 C ATOM 204 O GLU A 15 28.799 17.368 20.807 1.00 0.00 O ATOM 205 CB GLU A 15 32.033 17.647 19.782 1.00 0.00 C ATOM 206 CG GLU A 15 32.760 18.407 18.653 1.00 0.00 C ATOM 207 CD GLU A 15 31.844 18.756 17.472 1.00 0.00 C ATOM 208 OE1 GLU A 15 30.998 17.929 17.066 1.00 0.00 O ATOM 209 OE2 GLU A 15 31.872 19.918 17.013 1.00 0.00 O ATOM 0 H GLU A 15 32.523 19.318 21.547 1.00 0.00 H new ATOM 0 HA GLU A 15 30.371 19.019 19.779 1.00 0.00 H new ATOM 0 HB2 GLU A 15 32.773 17.323 20.514 1.00 0.00 H new ATOM 0 HB3 GLU A 15 31.586 16.746 19.361 1.00 0.00 H new ATOM 0 HG2 GLU A 15 33.186 19.325 19.058 1.00 0.00 H new ATOM 0 HG3 GLU A 15 33.592 17.801 18.293 1.00 0.00 H new ATOM 216 N LEU A 16 30.391 16.860 22.304 1.00 0.00 N ATOM 217 CA LEU A 16 29.587 15.952 23.120 1.00 0.00 C ATOM 218 C LEU A 16 28.365 16.666 23.713 1.00 0.00 C ATOM 219 O LEU A 16 27.250 16.151 23.634 1.00 0.00 O ATOM 220 CB LEU A 16 30.471 15.318 24.216 1.00 0.00 C ATOM 221 CG LEU A 16 31.562 14.367 23.687 1.00 0.00 C ATOM 222 CD1 LEU A 16 32.540 14.025 24.811 1.00 0.00 C ATOM 223 CD2 LEU A 16 30.983 13.056 23.144 1.00 0.00 C ATOM 0 H LEU A 16 31.346 16.965 22.647 1.00 0.00 H new ATOM 0 HA LEU A 16 29.202 15.154 22.485 1.00 0.00 H new ATOM 0 HB2 LEU A 16 30.947 16.115 24.787 1.00 0.00 H new ATOM 0 HB3 LEU A 16 29.832 14.769 24.908 1.00 0.00 H new ATOM 0 HG LEU A 16 32.064 14.887 22.871 1.00 0.00 H new ATOM 0 HD11 LEU A 16 33.309 13.352 24.432 1.00 0.00 H new ATOM 0 HD12 LEU A 16 33.006 14.939 25.178 1.00 0.00 H new ATOM 0 HD13 LEU A 16 32.003 13.539 25.626 1.00 0.00 H new ATOM 0 HD21 LEU A 16 31.793 12.422 22.784 1.00 0.00 H new ATOM 0 HD22 LEU A 16 30.444 12.540 23.938 1.00 0.00 H new ATOM 0 HD23 LEU A 16 30.299 13.273 22.323 1.00 0.00 H new ATOM 235 N HIS A 17 28.542 17.876 24.263 1.00 0.00 N ATOM 236 CA HIS A 17 27.441 18.679 24.806 1.00 0.00 C ATOM 237 C HIS A 17 26.383 18.968 23.729 1.00 0.00 C ATOM 238 O HIS A 17 25.213 18.650 23.959 1.00 0.00 O ATOM 239 CB HIS A 17 27.961 19.976 25.449 1.00 0.00 C ATOM 240 CG HIS A 17 28.321 19.852 26.915 1.00 0.00 C ATOM 241 ND1 HIS A 17 28.648 18.693 27.586 1.00 0.00 N ATOM 242 CD2 HIS A 17 28.308 20.867 27.837 1.00 0.00 C ATOM 243 CE1 HIS A 17 28.815 19.002 28.884 1.00 0.00 C ATOM 244 NE2 HIS A 17 28.622 20.316 29.086 1.00 0.00 N ATOM 0 H HIS A 17 29.455 18.324 24.343 1.00 0.00 H new ATOM 0 HA HIS A 17 26.959 18.097 25.592 1.00 0.00 H new ATOM 0 HB2 HIS A 17 28.841 20.311 24.899 1.00 0.00 H new ATOM 0 HB3 HIS A 17 27.202 20.750 25.339 1.00 0.00 H new ATOM 0 HD2 HIS A 17 28.094 21.906 27.636 1.00 0.00 H new ATOM 0 HE1 HIS A 17 29.069 18.292 29.657 1.00 0.00 H new ATOM 0 HE2 HIS A 17 28.691 20.814 29.973 1.00 0.00 H new ATOM 252 N LYS A 18 26.759 19.506 22.549 1.00 0.00 N ATOM 253 CA LYS A 18 25.770 19.747 21.485 1.00 0.00 C ATOM 254 C LYS A 18 25.099 18.445 21.035 1.00 0.00 C ATOM 255 O LYS A 18 23.893 18.460 20.809 1.00 0.00 O ATOM 256 CB LYS A 18 26.309 20.589 20.311 1.00 0.00 C ATOM 257 CG LYS A 18 27.347 19.885 19.432 1.00 0.00 C ATOM 258 CD LYS A 18 27.730 20.674 18.171 1.00 0.00 C ATOM 259 CE LYS A 18 28.852 19.869 17.507 1.00 0.00 C ATOM 260 NZ LYS A 18 29.360 20.405 16.224 1.00 0.00 N ATOM 0 H LYS A 18 27.715 19.775 22.315 1.00 0.00 H new ATOM 0 HA LYS A 18 24.993 20.370 21.928 1.00 0.00 H new ATOM 0 HB2 LYS A 18 25.470 20.891 19.685 1.00 0.00 H new ATOM 0 HB3 LYS A 18 26.752 21.501 20.711 1.00 0.00 H new ATOM 0 HG2 LYS A 18 28.245 19.703 20.022 1.00 0.00 H new ATOM 0 HG3 LYS A 18 26.958 18.911 19.135 1.00 0.00 H new ATOM 0 HD2 LYS A 18 26.876 20.782 17.502 1.00 0.00 H new ATOM 0 HD3 LYS A 18 28.066 21.679 18.425 1.00 0.00 H new ATOM 0 HE2 LYS A 18 29.686 19.800 18.205 1.00 0.00 H new ATOM 0 HE3 LYS A 18 28.493 18.854 17.338 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 28.985 19.837 15.438 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 29.053 21.393 16.115 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 30.399 20.363 16.217 1.00 0.00 H new ATOM 274 N LEU A 19 25.825 17.322 20.959 1.00 0.00 N ATOM 275 CA LEU A 19 25.269 16.008 20.590 1.00 0.00 C ATOM 276 C LEU A 19 24.172 15.569 21.577 1.00 0.00 C ATOM 277 O LEU A 19 23.120 15.093 21.159 1.00 0.00 O ATOM 278 CB LEU A 19 26.416 14.983 20.502 1.00 0.00 C ATOM 279 CG LEU A 19 26.019 13.617 19.914 1.00 0.00 C ATOM 280 CD1 LEU A 19 25.713 13.706 18.416 1.00 0.00 C ATOM 281 CD2 LEU A 19 27.167 12.622 20.098 1.00 0.00 C ATOM 0 H LEU A 19 26.826 17.297 21.154 1.00 0.00 H new ATOM 0 HA LEU A 19 24.790 16.077 19.613 1.00 0.00 H new ATOM 0 HB2 LEU A 19 27.216 15.406 19.894 1.00 0.00 H new ATOM 0 HB3 LEU A 19 26.823 14.828 21.501 1.00 0.00 H new ATOM 0 HG LEU A 19 25.123 13.290 20.441 1.00 0.00 H new ATOM 0 HD11 LEU A 19 25.437 12.720 18.042 1.00 0.00 H new ATOM 0 HD12 LEU A 19 24.888 14.399 18.254 1.00 0.00 H new ATOM 0 HD13 LEU A 19 26.596 14.062 17.885 1.00 0.00 H new ATOM 0 HD21 LEU A 19 26.882 11.656 19.680 1.00 0.00 H new ATOM 0 HD22 LEU A 19 28.055 12.992 19.585 1.00 0.00 H new ATOM 0 HD23 LEU A 19 27.383 12.508 21.160 1.00 0.00 H new ATOM 293 N GLN A 20 24.394 15.775 22.881 1.00 0.00 N ATOM 294 CA GLN A 20 23.438 15.458 23.951 1.00 0.00 C ATOM 295 C GLN A 20 22.211 16.398 23.954 1.00 0.00 C ATOM 296 O GLN A 20 21.099 15.939 24.227 1.00 0.00 O ATOM 297 CB GLN A 20 24.152 15.540 25.307 1.00 0.00 C ATOM 298 CG GLN A 20 25.102 14.353 25.546 1.00 0.00 C ATOM 299 CD GLN A 20 25.981 14.554 26.781 1.00 0.00 C ATOM 300 OE1 GLN A 20 27.196 14.610 26.716 1.00 0.00 O ATOM 301 NE2 GLN A 20 25.412 14.671 27.963 1.00 0.00 N ATOM 0 H GLN A 20 25.264 16.176 23.230 1.00 0.00 H new ATOM 0 HA GLN A 20 23.068 14.449 23.770 1.00 0.00 H new ATOM 0 HB2 GLN A 20 24.718 16.470 25.360 1.00 0.00 H new ATOM 0 HB3 GLN A 20 23.409 15.573 26.104 1.00 0.00 H new ATOM 0 HG2 GLN A 20 24.518 13.440 25.663 1.00 0.00 H new ATOM 0 HG3 GLN A 20 25.736 14.215 24.670 1.00 0.00 H new ATOM 0 HE21 GLN A 20 24.396 14.628 28.047 1.00 0.00 H new ATOM 0 HE22 GLN A 20 25.987 14.805 28.795 1.00 0.00 H new ATOM 310 N THR A 21 22.380 17.686 23.635 1.00 0.00 N ATOM 311 CA THR A 21 21.271 18.659 23.623 1.00 0.00 C ATOM 312 C THR A 21 20.476 18.698 22.316 1.00 0.00 C ATOM 313 O THR A 21 19.280 18.987 22.361 1.00 0.00 O ATOM 314 CB THR A 21 21.743 20.084 23.936 1.00 0.00 C ATOM 315 OG1 THR A 21 22.724 20.530 23.030 1.00 0.00 O ATOM 316 CG2 THR A 21 22.314 20.199 25.350 1.00 0.00 C ATOM 0 H THR A 21 23.282 18.086 23.379 1.00 0.00 H new ATOM 0 HA THR A 21 20.609 18.297 24.410 1.00 0.00 H new ATOM 0 HB THR A 21 20.855 20.710 23.846 1.00 0.00 H new ATOM 0 HG1 THR A 21 22.950 19.806 22.410 1.00 0.00 H new ATOM 0 HG21 THR A 21 22.636 21.225 25.530 1.00 0.00 H new ATOM 0 HG22 THR A 21 21.547 19.927 26.075 1.00 0.00 H new ATOM 0 HG23 THR A 21 23.166 19.527 25.454 1.00 0.00 H new ATOM 324 N TYR A 22 21.091 18.361 21.175 1.00 0.00 N ATOM 325 CA TYR A 22 20.507 18.379 19.822 1.00 0.00 C ATOM 326 C TYR A 22 19.057 17.853 19.717 1.00 0.00 C ATOM 327 O TYR A 22 18.223 18.571 19.164 1.00 0.00 O ATOM 328 CB TYR A 22 21.492 17.719 18.841 1.00 0.00 C ATOM 329 CG TYR A 22 21.069 17.617 17.387 1.00 0.00 C ATOM 330 CD1 TYR A 22 20.825 18.791 16.648 1.00 0.00 C ATOM 331 CD2 TYR A 22 21.021 16.363 16.738 1.00 0.00 C ATOM 332 CE1 TYR A 22 20.538 18.716 15.270 1.00 0.00 C ATOM 333 CE2 TYR A 22 20.730 16.282 15.360 1.00 0.00 C ATOM 334 CZ TYR A 22 20.495 17.464 14.624 1.00 0.00 C ATOM 335 OH TYR A 22 20.236 17.418 13.293 1.00 0.00 O ATOM 0 H TYR A 22 22.063 18.051 21.168 1.00 0.00 H new ATOM 0 HA TYR A 22 20.375 19.423 19.538 1.00 0.00 H new ATOM 0 HB2 TYR A 22 22.429 18.274 18.881 1.00 0.00 H new ATOM 0 HB3 TYR A 22 21.702 16.712 19.202 1.00 0.00 H new ATOM 0 HD1 TYR A 22 20.858 19.752 17.139 1.00 0.00 H new ATOM 0 HD2 TYR A 22 21.208 15.460 17.301 1.00 0.00 H new ATOM 0 HE1 TYR A 22 20.351 19.619 14.708 1.00 0.00 H new ATOM 0 HE2 TYR A 22 20.687 15.320 14.870 1.00 0.00 H new ATOM 0 HH TYR A 22 20.240 16.486 12.991 1.00 0.00 H new ATOM 345 N PRO A 23 18.689 16.676 20.280 1.00 0.00 N ATOM 346 CA PRO A 23 17.311 16.163 20.253 1.00 0.00 C ATOM 347 C PRO A 23 16.248 17.037 20.958 1.00 0.00 C ATOM 348 O PRO A 23 15.052 16.812 20.765 1.00 0.00 O ATOM 349 CB PRO A 23 17.373 14.772 20.906 1.00 0.00 C ATOM 350 CG PRO A 23 18.835 14.355 20.768 1.00 0.00 C ATOM 351 CD PRO A 23 19.555 15.692 20.912 1.00 0.00 C ATOM 0 HA PRO A 23 16.977 16.152 19.216 1.00 0.00 H new ATOM 0 HB2 PRO A 23 17.067 14.809 21.952 1.00 0.00 H new ATOM 0 HB3 PRO A 23 16.709 14.067 20.405 1.00 0.00 H new ATOM 0 HG2 PRO A 23 19.132 13.645 21.540 1.00 0.00 H new ATOM 0 HG3 PRO A 23 19.037 13.883 19.806 1.00 0.00 H new ATOM 0 HD2 PRO A 23 19.723 15.935 21.961 1.00 0.00 H new ATOM 0 HD3 PRO A 23 20.533 15.664 20.431 1.00 0.00 H new ATOM 359 N ARG A 24 16.657 18.017 21.783 1.00 0.00 N ATOM 360 CA ARG A 24 15.782 18.911 22.572 1.00 0.00 C ATOM 361 C ARG A 24 15.950 20.403 22.246 1.00 0.00 C ATOM 362 O ARG A 24 15.024 21.179 22.472 1.00 0.00 O ATOM 363 CB ARG A 24 16.004 18.623 24.065 1.00 0.00 C ATOM 364 CG ARG A 24 14.824 19.038 24.958 1.00 0.00 C ATOM 365 CD ARG A 24 15.122 18.752 26.440 1.00 0.00 C ATOM 366 NE ARG A 24 13.938 18.997 27.294 1.00 0.00 N ATOM 367 CZ ARG A 24 13.107 18.103 27.810 1.00 0.00 C ATOM 368 NH1 ARG A 24 13.269 16.816 27.651 1.00 0.00 N ATOM 369 NH2 ARG A 24 12.069 18.484 28.503 1.00 0.00 N ATOM 0 H ARG A 24 17.647 18.218 21.926 1.00 0.00 H new ATOM 0 HA ARG A 24 14.750 18.692 22.296 1.00 0.00 H new ATOM 0 HB2 ARG A 24 16.190 17.557 24.196 1.00 0.00 H new ATOM 0 HB3 ARG A 24 16.901 19.146 24.397 1.00 0.00 H new ATOM 0 HG2 ARG A 24 14.619 20.100 24.824 1.00 0.00 H new ATOM 0 HG3 ARG A 24 13.927 18.499 24.654 1.00 0.00 H new ATOM 0 HD2 ARG A 24 15.444 17.717 26.553 1.00 0.00 H new ATOM 0 HD3 ARG A 24 15.947 19.381 26.773 1.00 0.00 H new ATOM 0 HE ARG A 24 13.737 19.973 27.512 1.00 0.00 H new ATOM 0 HH11 ARG A 24 14.060 16.464 27.112 1.00 0.00 H new ATOM 0 HH12 ARG A 24 12.604 16.163 28.066 1.00 0.00 H new ATOM 0 HH21 ARG A 24 11.892 19.477 28.651 1.00 0.00 H new ATOM 0 HH22 ARG A 24 11.435 17.788 28.896 1.00 0.00 H new ATOM 383 N THR A 25 17.110 20.819 21.733 1.00 0.00 N ATOM 384 CA THR A 25 17.410 22.195 21.323 1.00 0.00 C ATOM 385 C THR A 25 18.600 22.243 20.361 1.00 0.00 C ATOM 386 O THR A 25 19.554 21.482 20.514 1.00 0.00 O ATOM 387 CB THR A 25 17.636 23.128 22.521 1.00 0.00 C ATOM 388 OG1 THR A 25 17.693 24.457 22.052 1.00 0.00 O ATOM 389 CG2 THR A 25 18.905 22.861 23.333 1.00 0.00 C ATOM 0 H THR A 25 17.895 20.185 21.586 1.00 0.00 H new ATOM 0 HA THR A 25 16.529 22.561 20.795 1.00 0.00 H new ATOM 0 HB THR A 25 16.800 22.943 23.195 1.00 0.00 H new ATOM 0 HG1 THR A 25 17.835 25.065 22.808 1.00 0.00 H new ATOM 0 HG21 THR A 25 18.968 23.575 24.154 1.00 0.00 H new ATOM 0 HG22 THR A 25 18.874 21.848 23.734 1.00 0.00 H new ATOM 0 HG23 THR A 25 19.778 22.970 22.690 1.00 0.00 H new ATOM 397 N ASN A 26 18.550 23.139 19.371 1.00 0.00 N ATOM 398 CA ASN A 26 19.587 23.294 18.344 1.00 0.00 C ATOM 399 C ASN A 26 19.982 24.758 18.066 1.00 0.00 C ATOM 400 O ASN A 26 21.132 25.003 17.706 1.00 0.00 O ATOM 401 CB ASN A 26 19.131 22.548 17.070 1.00 0.00 C ATOM 402 CG ASN A 26 17.840 23.084 16.462 1.00 0.00 C ATOM 403 OD1 ASN A 26 17.731 24.248 16.110 1.00 0.00 O ATOM 404 ND2 ASN A 26 16.815 22.273 16.355 1.00 0.00 N ATOM 0 H ASN A 26 17.773 23.790 19.258 1.00 0.00 H new ATOM 0 HA ASN A 26 20.507 22.848 18.721 1.00 0.00 H new ATOM 0 HB2 ASN A 26 19.923 22.608 16.324 1.00 0.00 H new ATOM 0 HB3 ASN A 26 18.997 21.493 17.308 1.00 0.00 H new ATOM 0 HD21 ASN A 26 15.931 22.615 15.979 1.00 0.00 H new ATOM 0 HD22 ASN A 26 16.902 21.300 16.648 1.00 0.00 H new ATOM 411 N THR A 27 19.062 25.714 18.259 1.00 0.00 N ATOM 412 CA THR A 27 19.219 27.166 18.054 1.00 0.00 C ATOM 413 C THR A 27 18.250 27.952 18.954 1.00 0.00 C ATOM 414 O THR A 27 17.458 27.363 19.686 1.00 0.00 O ATOM 415 CB THR A 27 18.950 27.541 16.571 1.00 0.00 C ATOM 416 OG1 THR A 27 17.721 27.010 16.115 1.00 0.00 O ATOM 417 CG2 THR A 27 20.040 27.095 15.595 1.00 0.00 C ATOM 0 H THR A 27 18.124 25.480 18.585 1.00 0.00 H new ATOM 0 HA THR A 27 20.245 27.428 18.314 1.00 0.00 H new ATOM 0 HB THR A 27 18.930 28.631 16.578 1.00 0.00 H new ATOM 0 HG1 THR A 27 17.780 26.032 16.081 1.00 0.00 H new ATOM 0 HG21 THR A 27 19.769 27.398 14.584 1.00 0.00 H new ATOM 0 HG22 THR A 27 20.987 27.558 15.871 1.00 0.00 H new ATOM 0 HG23 THR A 27 20.141 26.010 15.633 1.00 0.00 H new ATOM 425 N GLY A 28 18.356 29.281 18.976 1.00 0.00 N ATOM 426 CA GLY A 28 17.492 30.194 19.733 1.00 0.00 C ATOM 427 C GLY A 28 17.792 30.408 21.227 1.00 0.00 C ATOM 428 O GLY A 28 17.463 31.477 21.746 1.00 0.00 O ATOM 0 H GLY A 28 19.075 29.773 18.446 1.00 0.00 H new ATOM 0 HA2 GLY A 28 17.527 31.167 19.244 1.00 0.00 H new ATOM 0 HA3 GLY A 28 16.468 29.831 19.648 1.00 0.00 H new ATOM 432 N SER A 29 18.354 29.423 21.935 1.00 0.00 N ATOM 433 CA SER A 29 18.628 29.516 23.385 1.00 0.00 C ATOM 434 C SER A 29 20.002 28.956 23.768 1.00 0.00 C ATOM 435 O SER A 29 20.101 27.905 24.400 1.00 0.00 O ATOM 436 CB SER A 29 17.515 28.828 24.202 1.00 0.00 C ATOM 437 OG SER A 29 16.234 29.383 23.911 1.00 0.00 O ATOM 0 H SER A 29 18.635 28.533 21.523 1.00 0.00 H new ATOM 0 HA SER A 29 18.640 30.578 23.629 1.00 0.00 H new ATOM 0 HB2 SER A 29 17.508 27.760 23.983 1.00 0.00 H new ATOM 0 HB3 SER A 29 17.725 28.934 25.266 1.00 0.00 H new ATOM 0 HG SER A 29 15.550 28.925 24.443 1.00 0.00 H new ATOM 443 N GLY A 30 21.073 29.658 23.382 1.00 0.00 N ATOM 444 CA GLY A 30 22.460 29.299 23.702 1.00 0.00 C ATOM 445 C GLY A 30 23.409 29.317 22.496 1.00 0.00 C ATOM 446 O GLY A 30 23.352 28.433 21.643 1.00 0.00 O ATOM 0 H GLY A 30 20.999 30.510 22.826 1.00 0.00 H new ATOM 0 HA2 GLY A 30 22.837 29.989 24.457 1.00 0.00 H new ATOM 0 HA3 GLY A 30 22.473 28.303 24.145 1.00 0.00 H new ATOM 450 N THR A 31 24.266 30.348 22.390 1.00 0.00 N ATOM 451 CA THR A 31 25.261 30.494 21.299 1.00 0.00 C ATOM 452 C THR A 31 26.687 30.269 21.847 1.00 0.00 C ATOM 453 O THR A 31 27.091 30.996 22.760 1.00 0.00 O ATOM 454 CB THR A 31 25.111 31.812 20.535 1.00 0.00 C ATOM 455 OG1 THR A 31 26.005 31.817 19.447 1.00 0.00 O ATOM 456 CG2 THR A 31 25.340 33.102 21.321 1.00 0.00 C ATOM 0 H THR A 31 24.292 31.114 23.063 1.00 0.00 H new ATOM 0 HA THR A 31 25.067 29.720 20.557 1.00 0.00 H new ATOM 0 HB THR A 31 24.060 31.828 20.248 1.00 0.00 H new ATOM 0 HG1 THR A 31 25.913 32.658 18.952 1.00 0.00 H new ATOM 0 HG21 THR A 31 25.203 33.959 20.662 1.00 0.00 H new ATOM 0 HG22 THR A 31 24.627 33.159 22.143 1.00 0.00 H new ATOM 0 HG23 THR A 31 26.354 33.110 21.720 1.00 0.00 H new ATOM 464 N PRO A 32 27.409 29.206 21.425 1.00 0.00 N ATOM 465 CA PRO A 32 28.747 28.876 21.956 1.00 0.00 C ATOM 466 C PRO A 32 29.773 30.035 21.943 1.00 0.00 C ATOM 467 O PRO A 32 30.656 30.065 22.796 1.00 0.00 O ATOM 468 CB PRO A 32 29.249 27.691 21.113 1.00 0.00 C ATOM 469 CG PRO A 32 27.955 27.033 20.641 1.00 0.00 C ATOM 470 CD PRO A 32 27.006 28.214 20.440 1.00 0.00 C ATOM 0 HA PRO A 32 28.651 28.642 23.016 1.00 0.00 H new ATOM 0 HB2 PRO A 32 29.862 28.023 20.275 1.00 0.00 H new ATOM 0 HB3 PRO A 32 29.859 27.006 21.702 1.00 0.00 H new ATOM 0 HG2 PRO A 32 28.103 26.475 19.716 1.00 0.00 H new ATOM 0 HG3 PRO A 32 27.570 26.330 21.379 1.00 0.00 H new ATOM 0 HD2 PRO A 32 27.083 28.612 19.428 1.00 0.00 H new ATOM 0 HD3 PRO A 32 25.969 27.914 20.587 1.00 0.00 H new HETATM 478 N NH2 A 33 29.706 30.967 20.985 1.00 0.00 N TER 481 NH2 A 33