USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 223 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 4 ASN : amide:sc= 0.715 K(o=0.72,f=-6.5!) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot -49:sc= 1.26 USER MOD Single : A 20 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00476) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 33 N CYS A 3 19.215 31.169 14.127 1.00 0.00 N ATOM 34 CA CYS A 3 20.236 32.208 14.294 1.00 0.00 C ATOM 35 C CYS A 3 20.581 32.890 12.957 1.00 0.00 C ATOM 36 O CYS A 3 20.510 32.270 11.892 1.00 0.00 O ATOM 37 CB CYS A 3 21.459 31.635 15.029 1.00 0.00 C ATOM 38 SG CYS A 3 22.429 30.306 14.258 1.00 0.00 S ATOM 0 HA CYS A 3 19.834 33.003 14.922 1.00 0.00 H new ATOM 0 HB2 CYS A 3 22.139 32.464 15.225 1.00 0.00 H new ATOM 0 HB3 CYS A 3 21.116 31.269 15.997 1.00 0.00 H new ATOM 43 N ASN A 4 20.910 34.182 12.999 1.00 0.00 N ATOM 44 CA ASN A 4 21.253 34.987 11.830 1.00 0.00 C ATOM 45 C ASN A 4 22.737 34.862 11.473 1.00 0.00 C ATOM 46 O ASN A 4 23.618 35.104 12.303 1.00 0.00 O ATOM 47 CB ASN A 4 20.894 36.453 12.095 1.00 0.00 C ATOM 48 CG ASN A 4 21.172 37.310 10.881 1.00 0.00 C ATOM 49 OD1 ASN A 4 22.160 38.020 10.809 1.00 0.00 O ATOM 50 ND2 ASN A 4 20.354 37.241 9.867 1.00 0.00 N ATOM 0 H ASN A 4 20.946 34.710 13.871 1.00 0.00 H new ATOM 0 HA ASN A 4 20.680 34.616 10.981 1.00 0.00 H new ATOM 0 HB2 ASN A 4 19.841 36.530 12.364 1.00 0.00 H new ATOM 0 HB3 ASN A 4 21.468 36.823 12.944 1.00 0.00 H new ATOM 0 HD21 ASN A 4 20.543 37.779 9.021 1.00 0.00 H new ATOM 0 HD22 ASN A 4 19.525 36.649 9.920 1.00 0.00 H new ATOM 57 N LEU A 5 23.030 34.535 10.216 1.00 0.00 N ATOM 58 CA LEU A 5 24.403 34.309 9.776 1.00 0.00 C ATOM 59 C LEU A 5 25.236 35.600 9.672 1.00 0.00 C ATOM 60 O LEU A 5 26.391 35.587 10.091 1.00 0.00 O ATOM 61 CB LEU A 5 24.345 33.477 8.494 1.00 0.00 C ATOM 62 CG LEU A 5 25.701 33.074 7.891 1.00 0.00 C ATOM 63 CD1 LEU A 5 26.609 32.360 8.890 1.00 0.00 C ATOM 64 CD2 LEU A 5 25.430 32.085 6.760 1.00 0.00 C ATOM 0 H LEU A 5 22.331 34.421 9.482 1.00 0.00 H new ATOM 0 HA LEU A 5 24.951 33.747 10.532 1.00 0.00 H new ATOM 0 HB2 LEU A 5 23.776 32.570 8.698 1.00 0.00 H new ATOM 0 HB3 LEU A 5 23.789 34.039 7.744 1.00 0.00 H new ATOM 0 HG LEU A 5 26.198 33.987 7.564 1.00 0.00 H new ATOM 0 HD11 LEU A 5 27.550 32.101 8.405 1.00 0.00 H new ATOM 0 HD12 LEU A 5 26.806 33.017 9.737 1.00 0.00 H new ATOM 0 HD13 LEU A 5 26.120 31.451 9.241 1.00 0.00 H new ATOM 0 HD21 LEU A 5 26.375 31.779 6.310 1.00 0.00 H new ATOM 0 HD22 LEU A 5 24.917 31.209 7.158 1.00 0.00 H new ATOM 0 HD23 LEU A 5 24.805 32.560 6.004 1.00 0.00 H new ATOM 76 N ARG A 6 24.660 36.739 9.248 1.00 0.00 N ATOM 77 CA ARG A 6 25.366 38.042 9.253 1.00 0.00 C ATOM 78 C ARG A 6 25.739 38.483 10.678 1.00 0.00 C ATOM 79 O ARG A 6 26.847 38.972 10.898 1.00 0.00 O ATOM 80 CB ARG A 6 24.529 39.111 8.517 1.00 0.00 C ATOM 81 CG ARG A 6 25.337 40.385 8.204 1.00 0.00 C ATOM 82 CD ARG A 6 24.479 41.474 7.532 1.00 0.00 C ATOM 83 NE ARG A 6 25.276 42.646 7.104 1.00 0.00 N ATOM 84 CZ ARG A 6 25.911 43.524 7.862 1.00 0.00 C ATOM 85 NH1 ARG A 6 25.818 43.540 9.162 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 26.667 44.423 7.300 1.00 0.00 N ATOM 0 H ARG A 6 23.704 36.788 8.895 1.00 0.00 H new ATOM 0 HA ARG A 6 26.305 37.921 8.712 1.00 0.00 H new ATOM 0 HB2 ARG A 6 24.146 38.690 7.587 1.00 0.00 H new ATOM 0 HB3 ARG A 6 23.665 39.374 9.127 1.00 0.00 H new ATOM 0 HG2 ARG A 6 25.761 40.779 9.127 1.00 0.00 H new ATOM 0 HG3 ARG A 6 26.173 40.131 7.552 1.00 0.00 H new ATOM 0 HD2 ARG A 6 23.972 41.048 6.666 1.00 0.00 H new ATOM 0 HD3 ARG A 6 23.704 41.800 8.226 1.00 0.00 H new ATOM 0 HE ARG A 6 25.344 42.795 6.097 1.00 0.00 H new ATOM 0 HH11 ARG A 6 25.234 42.853 9.640 1.00 0.00 H new ATOM 0 HH12 ARG A 6 26.329 44.239 9.701 1.00 0.00 H new ATOM 0 HH21 ARG A 6 26.765 44.445 6.285 1.00 0.00 H new ATOM 0 HH22 ARG A 6 27.161 45.105 7.875 1.00 0.00 H new ATOM 100 N ARG A 7 24.856 38.248 11.660 1.00 0.00 N ATOM 101 CA ARG A 7 25.087 38.525 13.091 1.00 0.00 C ATOM 102 C ARG A 7 26.101 37.572 13.732 1.00 0.00 C ATOM 103 O ARG A 7 26.898 38.000 14.570 1.00 0.00 O ATOM 104 CB ARG A 7 23.734 38.456 13.817 1.00 0.00 C ATOM 105 CG ARG A 7 23.751 39.107 15.208 1.00 0.00 C ATOM 106 CD ARG A 7 22.427 38.872 15.947 1.00 0.00 C ATOM 107 NE ARG A 7 21.272 39.513 15.288 1.00 0.00 N ATOM 108 CZ ARG A 7 20.654 40.618 15.660 1.00 0.00 C ATOM 109 NH1 ARG A 7 21.105 41.454 16.549 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 19.530 40.936 15.106 1.00 0.00 N ATOM 0 H ARG A 7 23.935 37.849 11.479 1.00 0.00 H new ATOM 0 HA ARG A 7 25.523 39.520 13.183 1.00 0.00 H new ATOM 0 HB2 ARG A 7 22.977 38.946 13.205 1.00 0.00 H new ATOM 0 HB3 ARG A 7 23.437 37.412 13.917 1.00 0.00 H new ATOM 0 HG2 ARG A 7 24.575 38.699 15.793 1.00 0.00 H new ATOM 0 HG3 ARG A 7 23.930 40.178 15.109 1.00 0.00 H new ATOM 0 HD2 ARG A 7 22.245 37.800 16.022 1.00 0.00 H new ATOM 0 HD3 ARG A 7 22.514 39.253 16.965 1.00 0.00 H new ATOM 0 HE ARG A 7 20.912 39.051 14.453 1.00 0.00 H new ATOM 0 HH11 ARG A 7 21.996 41.275 17.012 1.00 0.00 H new ATOM 0 HH12 ARG A 7 20.567 42.289 16.783 1.00 0.00 H new ATOM 0 HH21 ARG A 7 19.127 40.335 14.387 1.00 0.00 H new ATOM 0 HH22 ARG A 7 19.046 41.788 15.388 1.00 0.00 H new ATOM 124 N CYS A 8 26.095 36.306 13.317 1.00 0.00 N ATOM 125 CA CYS A 8 27.105 35.322 13.710 1.00 0.00 C ATOM 126 C CYS A 8 28.491 35.681 13.149 1.00 0.00 C ATOM 127 O CYS A 8 29.465 35.727 13.899 1.00 0.00 O ATOM 128 CB CYS A 8 26.638 33.932 13.262 1.00 0.00 C ATOM 129 SG CYS A 8 27.828 32.588 13.523 1.00 0.00 S ATOM 0 H CYS A 8 25.382 35.930 12.692 1.00 0.00 H new ATOM 0 HA CYS A 8 27.214 35.323 14.795 1.00 0.00 H new ATOM 0 HB2 CYS A 8 25.718 33.688 13.793 1.00 0.00 H new ATOM 0 HB3 CYS A 8 26.391 33.975 12.201 1.00 0.00 H new ATOM 134 N GLU A 9 28.572 36.048 11.865 1.00 0.00 N ATOM 135 CA GLU A 9 29.792 36.596 11.260 1.00 0.00 C ATOM 136 C GLU A 9 30.269 37.823 12.042 1.00 0.00 C ATOM 137 O GLU A 9 31.412 37.849 12.480 1.00 0.00 O ATOM 138 CB GLU A 9 29.554 36.956 9.782 1.00 0.00 C ATOM 139 CG GLU A 9 29.557 35.746 8.835 1.00 0.00 C ATOM 140 CD GLU A 9 30.897 35.572 8.103 1.00 0.00 C ATOM 141 OE1 GLU A 9 31.977 35.709 8.722 1.00 0.00 O ATOM 142 OE2 GLU A 9 30.888 35.297 6.876 1.00 0.00 O1- ATOM 0 H GLU A 9 27.791 35.973 11.214 1.00 0.00 H new ATOM 0 HA GLU A 9 30.569 35.833 11.303 1.00 0.00 H new ATOM 0 HB2 GLU A 9 28.597 37.471 9.694 1.00 0.00 H new ATOM 0 HB3 GLU A 9 30.324 37.657 9.461 1.00 0.00 H new ATOM 0 HG2 GLU A 9 29.338 34.843 9.405 1.00 0.00 H new ATOM 0 HG3 GLU A 9 28.759 35.861 8.102 1.00 0.00 H new ATOM 149 N LEU A 10 29.388 38.781 12.341 1.00 0.00 N ATOM 150 CA LEU A 10 29.725 40.012 13.056 1.00 0.00 C ATOM 151 C LEU A 10 30.394 39.756 14.423 1.00 0.00 C ATOM 152 O LEU A 10 31.294 40.504 14.812 1.00 0.00 O ATOM 153 CB LEU A 10 28.429 40.841 13.156 1.00 0.00 C ATOM 154 CG LEU A 10 28.545 42.155 13.937 1.00 0.00 C ATOM 155 CD1 LEU A 10 29.506 43.132 13.262 1.00 0.00 C ATOM 156 CD2 LEU A 10 27.172 42.818 14.041 1.00 0.00 C ATOM 0 H LEU A 10 28.402 38.720 12.087 1.00 0.00 H new ATOM 0 HA LEU A 10 30.483 40.570 12.507 1.00 0.00 H new ATOM 0 HB2 LEU A 10 28.084 41.067 12.147 1.00 0.00 H new ATOM 0 HB3 LEU A 10 27.660 40.226 13.625 1.00 0.00 H new ATOM 0 HG LEU A 10 28.932 41.913 14.927 1.00 0.00 H new ATOM 0 HD11 LEU A 10 29.561 44.051 13.846 1.00 0.00 H new ATOM 0 HD12 LEU A 10 30.497 42.683 13.199 1.00 0.00 H new ATOM 0 HD13 LEU A 10 29.147 43.361 12.259 1.00 0.00 H new ATOM 0 HD21 LEU A 10 27.260 43.751 14.597 1.00 0.00 H new ATOM 0 HD22 LEU A 10 26.792 43.026 13.041 1.00 0.00 H new ATOM 0 HD23 LEU A 10 26.484 42.150 14.559 1.00 0.00 H new ATOM 168 N SER A 11 30.023 38.675 15.117 1.00 0.00 N ATOM 169 CA SER A 11 30.717 38.229 16.333 1.00 0.00 C ATOM 170 C SER A 11 32.117 37.678 16.031 1.00 0.00 C ATOM 171 O SER A 11 33.096 38.082 16.666 1.00 0.00 O ATOM 172 CB SER A 11 29.879 37.174 17.066 1.00 0.00 C ATOM 173 OG SER A 11 30.539 36.766 18.250 1.00 0.00 O ATOM 0 H SER A 11 29.234 38.084 14.853 1.00 0.00 H new ATOM 0 HA SER A 11 30.842 39.101 16.974 1.00 0.00 H new ATOM 0 HB2 SER A 11 28.898 37.582 17.309 1.00 0.00 H new ATOM 0 HB3 SER A 11 29.714 36.314 16.417 1.00 0.00 H new ATOM 0 HG SER A 11 29.996 36.094 18.712 1.00 0.00 H new ATOM 179 N CYS A 12 32.254 36.817 15.022 1.00 0.00 N ATOM 180 CA CYS A 12 33.516 36.149 14.691 1.00 0.00 C ATOM 181 C CYS A 12 34.549 37.125 14.102 1.00 0.00 C ATOM 182 O CYS A 12 35.752 37.029 14.372 1.00 0.00 O ATOM 183 CB CYS A 12 33.218 35.003 13.718 1.00 0.00 C ATOM 184 SG CYS A 12 32.067 33.757 14.345 1.00 0.00 S ATOM 0 H CYS A 12 31.484 36.560 14.404 1.00 0.00 H new ATOM 0 HA CYS A 12 33.959 35.754 15.605 1.00 0.00 H new ATOM 0 HB2 CYS A 12 32.812 35.423 12.798 1.00 0.00 H new ATOM 0 HB3 CYS A 12 34.156 34.513 13.458 1.00 0.00 H new ATOM 189 N ARG A 13 34.073 38.134 13.369 1.00 0.00 N ATOM 190 CA ARG A 13 34.859 39.223 12.802 1.00 0.00 C ATOM 191 C ARG A 13 35.459 40.141 13.874 1.00 0.00 C ATOM 192 O ARG A 13 36.503 40.735 13.620 1.00 0.00 O ATOM 193 CB ARG A 13 33.952 39.981 11.820 1.00 0.00 C ATOM 194 CG ARG A 13 33.511 39.152 10.598 1.00 0.00 C ATOM 195 CD ARG A 13 34.611 38.782 9.606 1.00 0.00 C ATOM 196 NE ARG A 13 34.135 37.698 8.731 1.00 0.00 N ATOM 197 CZ ARG A 13 34.634 37.329 7.574 1.00 0.00 C ATOM 198 NH1 ARG A 13 35.683 37.888 7.044 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 34.047 36.364 6.939 1.00 0.00 N ATOM 0 H ARG A 13 33.081 38.214 13.146 1.00 0.00 H new ATOM 0 HA ARG A 13 35.724 38.819 12.276 1.00 0.00 H new ATOM 0 HB2 ARG A 13 33.064 40.323 12.353 1.00 0.00 H new ATOM 0 HB3 ARG A 13 34.477 40.871 11.471 1.00 0.00 H new ATOM 0 HG2 ARG A 13 33.048 38.232 10.956 1.00 0.00 H new ATOM 0 HG3 ARG A 13 32.741 39.710 10.065 1.00 0.00 H new ATOM 0 HD2 ARG A 13 34.886 39.652 9.009 1.00 0.00 H new ATOM 0 HD3 ARG A 13 35.507 38.466 10.140 1.00 0.00 H new ATOM 0 HE ARG A 13 33.325 37.174 9.061 1.00 0.00 H new ATOM 0 HH11 ARG A 13 36.156 38.649 7.531 1.00 0.00 H new ATOM 0 HH12 ARG A 13 36.032 37.565 6.142 1.00 0.00 H new ATOM 0 HH21 ARG A 13 33.223 35.916 7.341 1.00 0.00 H new ATOM 0 HH22 ARG A 13 34.409 36.052 6.038 1.00 0.00 H new ATOM 213 N SER A 14 34.902 40.183 15.092 1.00 0.00 N ATOM 214 CA SER A 14 35.545 40.860 16.237 1.00 0.00 C ATOM 215 C SER A 14 36.854 40.174 16.674 1.00 0.00 C ATOM 216 O SER A 14 37.731 40.826 17.241 1.00 0.00 O ATOM 217 CB SER A 14 34.582 40.984 17.429 1.00 0.00 C ATOM 218 OG SER A 14 34.459 39.774 18.155 1.00 0.00 O ATOM 0 H SER A 14 34.003 39.755 15.315 1.00 0.00 H new ATOM 0 HA SER A 14 35.803 41.861 15.892 1.00 0.00 H new ATOM 0 HB2 SER A 14 34.935 41.770 18.097 1.00 0.00 H new ATOM 0 HB3 SER A 14 33.600 41.289 17.068 1.00 0.00 H new ATOM 0 HG SER A 14 34.283 39.036 17.534 1.00 0.00 H new ATOM 224 N LEU A 15 37.005 38.872 16.387 1.00 0.00 N ATOM 225 CA LEU A 15 38.230 38.088 16.599 1.00 0.00 C ATOM 226 C LEU A 15 39.124 38.074 15.345 1.00 0.00 C ATOM 227 O LEU A 15 40.350 37.986 15.451 1.00 0.00 O ATOM 228 CB LEU A 15 37.859 36.641 16.990 1.00 0.00 C ATOM 229 CG LEU A 15 36.751 36.473 18.045 1.00 0.00 C ATOM 230 CD1 LEU A 15 36.520 34.987 18.320 1.00 0.00 C ATOM 231 CD2 LEU A 15 37.094 37.169 19.362 1.00 0.00 C ATOM 0 H LEU A 15 36.249 38.316 15.986 1.00 0.00 H new ATOM 0 HA LEU A 15 38.793 38.559 17.404 1.00 0.00 H new ATOM 0 HB2 LEU A 15 37.552 36.113 16.087 1.00 0.00 H new ATOM 0 HB3 LEU A 15 38.758 36.147 17.359 1.00 0.00 H new ATOM 0 HG LEU A 15 35.851 36.936 17.641 1.00 0.00 H new ATOM 0 HD11 LEU A 15 35.735 34.873 19.067 1.00 0.00 H new ATOM 0 HD12 LEU A 15 36.219 34.489 17.398 1.00 0.00 H new ATOM 0 HD13 LEU A 15 37.442 34.538 18.691 1.00 0.00 H new ATOM 0 HD21 LEU A 15 36.282 37.022 20.074 1.00 0.00 H new ATOM 0 HD22 LEU A 15 38.013 36.747 19.768 1.00 0.00 H new ATOM 0 HD23 LEU A 15 37.232 38.236 19.185 1.00 0.00 H new ATOM 243 N GLY A 16 38.504 38.162 14.162 1.00 0.00 N ATOM 244 CA GLY A 16 39.151 38.140 12.843 1.00 0.00 C ATOM 245 C GLY A 16 38.888 36.866 12.023 1.00 0.00 C ATOM 246 O GLY A 16 39.600 36.623 11.048 1.00 0.00 O ATOM 0 H GLY A 16 37.490 38.255 14.094 1.00 0.00 H new ATOM 0 HA2 GLY A 16 38.809 39.002 12.270 1.00 0.00 H new ATOM 0 HA3 GLY A 16 40.227 38.254 12.978 1.00 0.00 H new ATOM 250 N LEU A 17 37.908 36.040 12.403 1.00 0.00 N ATOM 251 CA LEU A 17 37.569 34.773 11.736 1.00 0.00 C ATOM 252 C LEU A 17 36.137 34.783 11.172 1.00 0.00 C ATOM 253 O LEU A 17 35.318 35.630 11.525 1.00 0.00 O ATOM 254 CB LEU A 17 37.900 33.539 12.609 1.00 0.00 C ATOM 255 CG LEU A 17 37.905 33.643 14.147 1.00 0.00 C ATOM 256 CD1 LEU A 17 37.819 32.247 14.770 1.00 0.00 C ATOM 257 CD2 LEU A 17 39.197 34.251 14.711 1.00 0.00 C ATOM 0 H LEU A 17 37.310 36.237 13.205 1.00 0.00 H new ATOM 0 HA LEU A 17 38.219 34.679 10.866 1.00 0.00 H new ATOM 0 HB2 LEU A 17 37.189 32.757 12.342 1.00 0.00 H new ATOM 0 HB3 LEU A 17 38.887 33.188 12.308 1.00 0.00 H new ATOM 0 HG LEU A 17 37.053 34.278 14.390 1.00 0.00 H new ATOM 0 HD11 LEU A 17 37.823 32.333 15.857 1.00 0.00 H new ATOM 0 HD12 LEU A 17 36.898 31.761 14.448 1.00 0.00 H new ATOM 0 HD13 LEU A 17 38.674 31.652 14.450 1.00 0.00 H new ATOM 0 HD21 LEU A 17 39.134 34.295 15.798 1.00 0.00 H new ATOM 0 HD22 LEU A 17 40.047 33.633 14.422 1.00 0.00 H new ATOM 0 HD23 LEU A 17 39.329 35.258 14.314 1.00 0.00 H new ATOM 269 N LEU A 18 35.856 33.850 10.260 1.00 0.00 N ATOM 270 CA LEU A 18 34.555 33.708 9.594 1.00 0.00 C ATOM 271 C LEU A 18 33.548 32.973 10.497 1.00 0.00 C ATOM 272 O LEU A 18 33.932 32.073 11.248 1.00 0.00 O ATOM 273 CB LEU A 18 34.787 33.077 8.200 1.00 0.00 C ATOM 274 CG LEU A 18 33.532 32.644 7.411 1.00 0.00 C ATOM 275 CD1 LEU A 18 33.803 32.720 5.909 1.00 0.00 C ATOM 276 CD2 LEU A 18 33.114 31.201 7.713 1.00 0.00 C ATOM 0 H LEU A 18 36.539 33.156 9.956 1.00 0.00 H new ATOM 0 HA LEU A 18 34.086 34.677 9.423 1.00 0.00 H new ATOM 0 HB2 LEU A 18 35.340 33.793 7.592 1.00 0.00 H new ATOM 0 HB3 LEU A 18 35.427 32.204 8.325 1.00 0.00 H new ATOM 0 HG LEU A 18 32.736 33.323 7.716 1.00 0.00 H new ATOM 0 HD11 LEU A 18 32.911 32.413 5.362 1.00 0.00 H new ATOM 0 HD12 LEU A 18 34.060 33.744 5.637 1.00 0.00 H new ATOM 0 HD13 LEU A 18 34.631 32.058 5.655 1.00 0.00 H new ATOM 0 HD21 LEU A 18 32.227 30.950 7.131 1.00 0.00 H new ATOM 0 HD22 LEU A 18 33.926 30.524 7.447 1.00 0.00 H new ATOM 0 HD23 LEU A 18 32.892 31.101 8.775 1.00 0.00 H new ATOM 288 N GLY A 19 32.272 33.356 10.421 1.00 0.00 N ATOM 289 CA GLY A 19 31.169 32.740 11.168 1.00 0.00 C ATOM 290 C GLY A 19 30.280 31.790 10.350 1.00 0.00 C ATOM 291 O GLY A 19 30.054 32.008 9.154 1.00 0.00 O ATOM 0 H GLY A 19 31.967 34.124 9.823 1.00 0.00 H new ATOM 0 HA2 GLY A 19 31.585 32.188 12.011 1.00 0.00 H new ATOM 0 HA3 GLY A 19 30.544 33.531 11.582 1.00 0.00 H new ATOM 295 N LYS A 20 29.747 30.756 11.021 1.00 0.00 N ATOM 296 CA LYS A 20 28.755 29.781 10.527 1.00 0.00 C ATOM 297 C LYS A 20 27.615 29.573 11.540 1.00 0.00 C ATOM 298 O LYS A 20 27.852 29.357 12.729 1.00 0.00 O ATOM 299 CB LYS A 20 29.445 28.434 10.212 1.00 0.00 C ATOM 300 CG LYS A 20 30.447 28.467 9.047 1.00 0.00 C ATOM 301 CD LYS A 20 29.734 28.387 7.691 1.00 0.00 C ATOM 302 CE LYS A 20 29.108 27.021 7.342 1.00 0.00 C ATOM 303 NZ LYS A 20 30.110 25.928 7.227 1.00 0.00 N1+ ATOM 0 H LYS A 20 30.014 30.564 11.987 1.00 0.00 H new ATOM 0 HA LYS A 20 28.317 30.182 9.613 1.00 0.00 H new ATOM 0 HB2 LYS A 20 29.965 28.093 11.107 1.00 0.00 H new ATOM 0 HB3 LYS A 20 28.676 27.694 9.988 1.00 0.00 H new ATOM 0 HG2 LYS A 20 31.035 29.384 9.097 1.00 0.00 H new ATOM 0 HG3 LYS A 20 31.145 27.635 9.142 1.00 0.00 H new ATOM 0 HD2 LYS A 20 28.948 29.142 7.670 1.00 0.00 H new ATOM 0 HD3 LYS A 20 30.448 28.648 6.910 1.00 0.00 H new ATOM 0 HE2 LYS A 20 28.379 26.757 8.108 1.00 0.00 H new ATOM 0 HE3 LYS A 20 28.565 27.108 6.401 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 29.631 25.045 6.958 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 30.812 26.176 6.501 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 30.588 25.798 8.141 1.00 0.00 H new ATOM 317 N CYS A 21 26.376 29.575 11.053 1.00 0.00 N ATOM 318 CA CYS A 21 25.131 29.333 11.800 1.00 0.00 C ATOM 319 C CYS A 21 24.353 28.226 11.081 1.00 0.00 C ATOM 320 O CYS A 21 24.085 28.340 9.883 1.00 0.00 O ATOM 321 CB CYS A 21 24.307 30.632 11.884 1.00 0.00 C ATOM 322 SG CYS A 21 24.100 31.251 13.575 1.00 0.00 S ATOM 0 H CYS A 21 26.197 29.756 10.065 1.00 0.00 H new ATOM 0 HA CYS A 21 25.349 29.018 12.820 1.00 0.00 H new ATOM 0 HB2 CYS A 21 24.792 31.400 11.282 1.00 0.00 H new ATOM 0 HB3 CYS A 21 23.324 30.458 11.447 1.00 0.00 H new ATOM 327 N ILE A 22 24.031 27.138 11.787 1.00 0.00 N ATOM 328 CA ILE A 22 23.452 25.925 11.173 1.00 0.00 C ATOM 329 C ILE A 22 22.186 25.440 11.905 1.00 0.00 C ATOM 330 O ILE A 22 21.228 25.003 11.260 1.00 0.00 O ATOM 331 CB ILE A 22 24.551 24.827 11.034 1.00 0.00 C ATOM 332 CG1 ILE A 22 25.718 25.314 10.138 1.00 0.00 C ATOM 333 CG2 ILE A 22 23.959 23.525 10.478 1.00 0.00 C ATOM 334 CD1 ILE A 22 26.919 24.350 10.059 1.00 0.00 C ATOM 0 H ILE A 22 24.161 27.067 12.796 1.00 0.00 H new ATOM 0 HA ILE A 22 23.108 26.173 10.169 1.00 0.00 H new ATOM 0 HB ILE A 22 24.946 24.628 12.030 1.00 0.00 H new ATOM 0 HG12 ILE A 22 25.338 25.482 9.130 1.00 0.00 H new ATOM 0 HG13 ILE A 22 26.067 26.277 10.512 1.00 0.00 H new ATOM 0 HG21 ILE A 22 24.746 22.776 10.391 1.00 0.00 H new ATOM 0 HG22 ILE A 22 23.184 23.161 11.152 1.00 0.00 H new ATOM 0 HG23 ILE A 22 23.526 23.713 9.495 1.00 0.00 H new ATOM 0 HD11 ILE A 22 27.685 24.775 9.410 1.00 0.00 H new ATOM 0 HD12 ILE A 22 27.331 24.200 11.057 1.00 0.00 H new ATOM 0 HD13 ILE A 22 26.591 23.393 9.654 1.00 0.00 H new ATOM 346 N GLY A 23 22.138 25.567 13.232 1.00 0.00 N ATOM 347 CA GLY A 23 21.018 25.107 14.068 1.00 0.00 C ATOM 348 C GLY A 23 20.876 25.863 15.388 1.00 0.00 C ATOM 349 O GLY A 23 21.181 25.315 16.444 1.00 0.00 O ATOM 0 H GLY A 23 22.889 26.000 13.770 1.00 0.00 H new ATOM 0 HA2 GLY A 23 20.091 25.207 13.503 1.00 0.00 H new ATOM 0 HA3 GLY A 23 21.149 24.046 14.281 1.00 0.00 H new ATOM 353 N GLU A 24 20.402 27.110 15.327 1.00 0.00 N ATOM 354 CA GLU A 24 20.078 27.983 16.477 1.00 0.00 C ATOM 355 C GLU A 24 21.269 28.337 17.402 1.00 0.00 C ATOM 356 O GLU A 24 21.070 28.794 18.529 1.00 0.00 O ATOM 357 CB GLU A 24 18.843 27.481 17.259 1.00 0.00 C ATOM 358 CG GLU A 24 17.680 27.017 16.360 1.00 0.00 C ATOM 359 CD GLU A 24 16.288 27.217 16.974 1.00 0.00 C ATOM 360 OE1 GLU A 24 16.128 27.361 18.208 1.00 0.00 O ATOM 361 OE2 GLU A 24 15.299 27.287 16.204 1.00 0.00 O1- ATOM 0 H GLU A 24 20.222 27.568 14.434 1.00 0.00 H new ATOM 0 HA GLU A 24 19.815 28.939 16.023 1.00 0.00 H new ATOM 0 HB2 GLU A 24 19.144 26.654 17.902 1.00 0.00 H new ATOM 0 HB3 GLU A 24 18.489 28.280 17.911 1.00 0.00 H new ATOM 0 HG2 GLU A 24 17.729 27.558 15.415 1.00 0.00 H new ATOM 0 HG3 GLU A 24 17.814 25.960 16.129 1.00 0.00 H new ATOM 368 N LYS A 25 22.500 28.153 16.908 1.00 0.00 N ATOM 369 CA LYS A 25 23.782 28.358 17.604 1.00 0.00 C ATOM 370 C LYS A 25 24.868 28.769 16.600 1.00 0.00 C ATOM 371 O LYS A 25 24.962 28.162 15.533 1.00 0.00 O ATOM 372 CB LYS A 25 24.132 27.040 18.326 1.00 0.00 C ATOM 373 CG LYS A 25 25.492 26.999 19.042 1.00 0.00 C ATOM 374 CD LYS A 25 25.638 28.046 20.163 1.00 0.00 C ATOM 375 CE LYS A 25 26.357 27.523 21.418 1.00 0.00 C ATOM 376 NZ LYS A 25 27.815 27.328 21.235 1.00 0.00 N1+ ATOM 0 H LYS A 25 22.639 27.836 15.948 1.00 0.00 H new ATOM 0 HA LYS A 25 23.711 29.163 18.335 1.00 0.00 H new ATOM 0 HB2 LYS A 25 23.352 26.833 19.059 1.00 0.00 H new ATOM 0 HB3 LYS A 25 24.105 26.231 17.596 1.00 0.00 H new ATOM 0 HG2 LYS A 25 25.639 26.005 19.465 1.00 0.00 H new ATOM 0 HG3 LYS A 25 26.283 27.154 18.308 1.00 0.00 H new ATOM 0 HD2 LYS A 25 26.185 28.905 19.775 1.00 0.00 H new ATOM 0 HD3 LYS A 25 24.647 28.401 20.446 1.00 0.00 H new ATOM 0 HE2 LYS A 25 26.194 28.223 22.237 1.00 0.00 H new ATOM 0 HE3 LYS A 25 25.908 26.575 21.714 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 28.232 26.975 22.120 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 27.980 26.638 20.475 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 28.257 28.234 20.982 1.00 0.00 H new ATOM 390 N CYS A 26 25.675 29.776 16.928 1.00 0.00 N ATOM 391 CA CYS A 26 26.789 30.267 16.105 1.00 0.00 C ATOM 392 C CYS A 26 28.132 29.564 16.415 1.00 0.00 C ATOM 393 O CYS A 26 28.350 29.084 17.530 1.00 0.00 O ATOM 394 CB CYS A 26 26.878 31.787 16.321 1.00 0.00 C ATOM 395 SG CYS A 26 28.248 32.663 15.514 1.00 0.00 S ATOM 0 H CYS A 26 25.572 30.292 17.802 1.00 0.00 H new ATOM 0 HA CYS A 26 26.594 30.035 15.058 1.00 0.00 H new ATOM 0 HB2 CYS A 26 25.944 32.232 15.978 1.00 0.00 H new ATOM 0 HB3 CYS A 26 26.944 31.972 17.393 1.00 0.00 H new ATOM 400 N GLU A 27 29.054 29.536 15.448 1.00 0.00 N ATOM 401 CA GLU A 27 30.453 29.115 15.630 1.00 0.00 C ATOM 402 C GLU A 27 31.409 29.835 14.658 1.00 0.00 C ATOM 403 O GLU A 27 31.001 30.245 13.570 1.00 0.00 O ATOM 404 CB GLU A 27 30.577 27.588 15.513 1.00 0.00 C ATOM 405 CG GLU A 27 30.388 27.031 14.096 1.00 0.00 C ATOM 406 CD GLU A 27 30.215 25.508 14.120 1.00 0.00 C ATOM 407 OE1 GLU A 27 31.108 24.810 14.659 1.00 0.00 O ATOM 408 OE2 GLU A 27 29.208 24.997 13.573 1.00 0.00 O1- ATOM 0 H GLU A 27 28.845 29.813 14.489 1.00 0.00 H new ATOM 0 HA GLU A 27 30.755 29.407 16.636 1.00 0.00 H new ATOM 0 HB2 GLU A 27 31.560 27.289 15.877 1.00 0.00 H new ATOM 0 HB3 GLU A 27 29.840 27.127 16.170 1.00 0.00 H new ATOM 0 HG2 GLU A 27 29.515 27.492 13.634 1.00 0.00 H new ATOM 0 HG3 GLU A 27 31.249 27.293 13.481 1.00 0.00 H new ATOM 415 N CYS A 28 32.682 29.975 15.046 1.00 0.00 N ATOM 416 CA CYS A 28 33.720 30.680 14.278 1.00 0.00 C ATOM 417 C CYS A 28 34.862 29.746 13.832 1.00 0.00 C ATOM 418 O CYS A 28 35.191 28.798 14.552 1.00 0.00 O ATOM 419 CB CYS A 28 34.274 31.840 15.116 1.00 0.00 C ATOM 420 SG CYS A 28 33.060 32.924 15.907 1.00 0.00 S ATOM 0 H CYS A 28 33.030 29.592 15.925 1.00 0.00 H new ATOM 0 HA CYS A 28 33.257 31.064 13.369 1.00 0.00 H new ATOM 0 HB2 CYS A 28 34.915 31.423 15.893 1.00 0.00 H new ATOM 0 HB3 CYS A 28 34.908 32.451 14.474 1.00 0.00 H new ATOM 425 N VAL A 29 35.498 30.020 12.682 1.00 0.00 N ATOM 426 CA VAL A 29 36.522 29.136 12.073 1.00 0.00 C ATOM 427 C VAL A 29 37.977 29.640 12.233 1.00 0.00 C ATOM 428 O VAL A 29 38.342 30.662 11.648 1.00 0.00 O ATOM 429 CB VAL A 29 36.189 28.810 10.600 1.00 0.00 C ATOM 430 CG1 VAL A 29 34.786 28.198 10.477 1.00 0.00 C ATOM 431 CG2 VAL A 29 36.284 30.001 9.637 1.00 0.00 C ATOM 0 H VAL A 29 35.320 30.865 12.140 1.00 0.00 H new ATOM 0 HA VAL A 29 36.478 28.210 12.646 1.00 0.00 H new ATOM 0 HB VAL A 29 36.959 28.098 10.303 1.00 0.00 H new ATOM 0 HG11 VAL A 29 34.576 27.978 9.430 1.00 0.00 H new ATOM 0 HG12 VAL A 29 34.738 27.277 11.058 1.00 0.00 H new ATOM 0 HG13 VAL A 29 34.047 28.904 10.855 1.00 0.00 H new ATOM 0 HG21 VAL A 29 36.033 29.674 8.628 1.00 0.00 H new ATOM 0 HG22 VAL A 29 35.588 30.779 9.950 1.00 0.00 H new ATOM 0 HG23 VAL A 29 37.299 30.397 9.648 1.00 0.00 H new ATOM 441 N PRO A 30 38.874 28.938 12.959 1.00 0.00 N ATOM 442 CA PRO A 30 40.267 29.364 13.192 1.00 0.00 C ATOM 443 C PRO A 30 41.221 29.069 12.010 1.00 0.00 C ATOM 444 O PRO A 30 42.391 28.720 12.206 1.00 0.00 O ATOM 445 CB PRO A 30 40.659 28.668 14.502 1.00 0.00 C ATOM 446 CG PRO A 30 39.919 27.338 14.397 1.00 0.00 C ATOM 447 CD PRO A 30 38.595 27.747 13.754 1.00 0.00 C ATOM 0 HA PRO A 30 40.351 30.448 13.271 1.00 0.00 H new ATOM 0 HB2 PRO A 30 41.737 28.528 14.582 1.00 0.00 H new ATOM 0 HB3 PRO A 30 40.346 29.240 15.376 1.00 0.00 H new ATOM 0 HG2 PRO A 30 40.462 26.618 13.785 1.00 0.00 H new ATOM 0 HG3 PRO A 30 39.771 26.878 15.374 1.00 0.00 H new ATOM 0 HD2 PRO A 30 38.203 26.945 13.128 1.00 0.00 H new ATOM 0 HD3 PRO A 30 37.842 27.955 14.514 1.00 0.00 H new ATOM 455 N TYR A 31 40.723 29.201 10.774 1.00 0.00 N ATOM 456 CA TYR A 31 41.451 29.003 9.507 1.00 0.00 C ATOM 457 C TYR A 31 42.443 30.128 9.200 1.00 0.00 C ATOM 458 O TYR A 31 42.045 31.315 9.204 1.00 0.00 O ATOM 459 CB TYR A 31 40.449 28.845 8.347 1.00 0.00 C ATOM 460 CG TYR A 31 39.425 27.722 8.443 1.00 0.00 C ATOM 461 CD1 TYR A 31 39.662 26.570 9.221 1.00 0.00 C ATOM 462 CD2 TYR A 31 38.228 27.826 7.704 1.00 0.00 C ATOM 463 CE1 TYR A 31 38.692 25.554 9.298 1.00 0.00 C ATOM 464 CE2 TYR A 31 37.260 26.805 7.771 1.00 0.00 C ATOM 465 CZ TYR A 31 37.482 25.675 8.588 1.00 0.00 C ATOM 466 OH TYR A 31 36.535 24.706 8.677 1.00 0.00 O ATOM 467 OXT TYR A 31 43.619 29.808 8.911 1.00 0.00 O1- ATOM 0 H TYR A 31 39.749 29.463 10.619 1.00 0.00 H new ATOM 0 HA TYR A 31 42.040 28.093 9.619 1.00 0.00 H new ATOM 0 HB2 TYR A 31 39.907 29.785 8.242 1.00 0.00 H new ATOM 0 HB3 TYR A 31 41.019 28.701 7.429 1.00 0.00 H new ATOM 0 HD1 TYR A 31 40.592 26.467 9.760 1.00 0.00 H new ATOM 0 HD2 TYR A 31 38.053 28.693 7.084 1.00 0.00 H new ATOM 0 HE1 TYR A 31 38.876 24.679 9.903 1.00 0.00 H new ATOM 0 HE2 TYR A 31 36.348 26.886 7.198 1.00 0.00 H new ATOM 0 HH TYR A 31 35.764 24.951 8.124 1.00 0.00 H new