USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 214 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 X(o=0,f=-0.21) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 33 N CYS A 3 23.168 20.256 23.008 1.00 0.00 N ATOM 34 CA CYS A 3 23.938 21.008 24.003 1.00 0.00 C ATOM 35 C CYS A 3 23.084 22.157 24.595 1.00 0.00 C ATOM 36 O CYS A 3 21.993 22.461 24.099 1.00 0.00 O ATOM 37 CB CYS A 3 25.211 21.539 23.331 1.00 0.00 C ATOM 38 SG CYS A 3 24.880 22.896 22.190 1.00 0.00 S ATOM 0 HA CYS A 3 24.217 20.359 24.833 1.00 0.00 H new ATOM 0 HB2 CYS A 3 25.908 21.876 24.098 1.00 0.00 H new ATOM 0 HB3 CYS A 3 25.698 20.727 22.792 1.00 0.00 H new ATOM 43 N ASN A 4 23.562 22.844 25.632 1.00 0.00 N ATOM 44 CA ASN A 4 22.936 24.061 26.173 1.00 0.00 C ATOM 45 C ASN A 4 23.478 25.323 25.453 1.00 0.00 C ATOM 46 O ASN A 4 24.096 26.190 26.073 1.00 0.00 O ATOM 47 CB ASN A 4 23.110 24.088 27.706 1.00 0.00 C ATOM 48 CG ASN A 4 22.371 22.991 28.466 1.00 0.00 C ATOM 49 OD1 ASN A 4 21.631 22.167 27.934 1.00 0.00 O ATOM 50 ND2 ASN A 4 22.572 22.927 29.762 1.00 0.00 N ATOM 0 H ASN A 4 24.408 22.570 26.131 1.00 0.00 H new ATOM 0 HA ASN A 4 21.864 24.056 25.978 1.00 0.00 H new ATOM 0 HB2 ASN A 4 24.173 24.013 27.936 1.00 0.00 H new ATOM 0 HB3 ASN A 4 22.771 25.055 28.077 1.00 0.00 H new ATOM 0 HD21 ASN A 4 22.116 22.200 30.313 1.00 0.00 H new ATOM 0 HD22 ASN A 4 23.184 23.604 30.217 1.00 0.00 H new ATOM 57 N LEU A 5 23.302 25.408 24.125 1.00 0.00 N ATOM 58 CA LEU A 5 23.929 26.426 23.261 1.00 0.00 C ATOM 59 C LEU A 5 23.653 27.871 23.707 1.00 0.00 C ATOM 60 O LEU A 5 24.596 28.659 23.816 1.00 0.00 O ATOM 61 CB LEU A 5 23.468 26.226 21.800 1.00 0.00 C ATOM 62 CG LEU A 5 24.047 27.233 20.781 1.00 0.00 C ATOM 63 CD1 LEU A 5 25.579 27.242 20.731 1.00 0.00 C ATOM 64 CD2 LEU A 5 23.541 26.886 19.383 1.00 0.00 C ATOM 0 H LEU A 5 22.708 24.759 23.609 1.00 0.00 H new ATOM 0 HA LEU A 5 25.006 26.282 23.344 1.00 0.00 H new ATOM 0 HB2 LEU A 5 23.740 25.219 21.485 1.00 0.00 H new ATOM 0 HB3 LEU A 5 22.380 26.287 21.768 1.00 0.00 H new ATOM 0 HG LEU A 5 23.716 28.219 21.107 1.00 0.00 H new ATOM 0 HD11 LEU A 5 25.915 27.972 19.994 1.00 0.00 H new ATOM 0 HD12 LEU A 5 25.973 27.508 21.712 1.00 0.00 H new ATOM 0 HD13 LEU A 5 25.940 26.252 20.451 1.00 0.00 H new ATOM 0 HD21 LEU A 5 23.948 27.595 18.662 1.00 0.00 H new ATOM 0 HD22 LEU A 5 23.861 25.878 19.120 1.00 0.00 H new ATOM 0 HD23 LEU A 5 22.452 26.937 19.367 1.00 0.00 H new ATOM 76 N ARG A 6 22.391 28.227 23.983 1.00 0.00 N ATOM 77 CA ARG A 6 22.004 29.604 24.330 1.00 0.00 C ATOM 78 C ARG A 6 22.637 30.087 25.638 1.00 0.00 C ATOM 79 O ARG A 6 23.046 31.248 25.705 1.00 0.00 O ATOM 80 CB ARG A 6 20.474 29.718 24.356 1.00 0.00 C ATOM 81 CG ARG A 6 20.021 31.175 24.526 1.00 0.00 C ATOM 82 CD ARG A 6 18.510 31.334 24.398 1.00 0.00 C ATOM 83 NE ARG A 6 17.782 30.564 25.418 1.00 0.00 N ATOM 84 CZ ARG A 6 16.586 30.817 25.904 1.00 0.00 C ATOM 85 NH1 ARG A 6 15.880 31.851 25.557 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 16.062 30.010 26.768 1.00 0.00 N ATOM 0 H ARG A 6 21.610 27.571 23.972 1.00 0.00 H new ATOM 0 HA ARG A 6 22.394 30.267 23.558 1.00 0.00 H new ATOM 0 HB2 ARG A 6 20.062 29.313 23.431 1.00 0.00 H new ATOM 0 HB3 ARG A 6 20.077 29.115 25.173 1.00 0.00 H new ATOM 0 HG2 ARG A 6 20.340 31.540 25.502 1.00 0.00 H new ATOM 0 HG3 ARG A 6 20.513 31.795 23.777 1.00 0.00 H new ATOM 0 HD2 ARG A 6 18.249 32.389 24.486 1.00 0.00 H new ATOM 0 HD3 ARG A 6 18.195 31.009 23.406 1.00 0.00 H new ATOM 0 HE ARG A 6 18.258 29.742 25.790 1.00 0.00 H new ATOM 0 HH11 ARG A 6 16.248 32.515 24.876 1.00 0.00 H new ATOM 0 HH12 ARG A 6 14.957 31.999 25.966 1.00 0.00 H new ATOM 0 HH21 ARG A 6 16.576 29.182 27.070 1.00 0.00 H new ATOM 0 HH22 ARG A 6 15.135 30.202 27.148 1.00 0.00 H new ATOM 100 N ARG A 7 22.769 29.217 26.646 1.00 0.00 N ATOM 101 CA ARG A 7 23.556 29.495 27.862 1.00 0.00 C ATOM 102 C ARG A 7 25.059 29.485 27.576 1.00 0.00 C ATOM 103 O ARG A 7 25.756 30.385 28.030 1.00 0.00 O ATOM 104 CB ARG A 7 23.205 28.491 28.978 1.00 0.00 C ATOM 105 CG ARG A 7 21.803 28.675 29.594 1.00 0.00 C ATOM 106 CD ARG A 7 21.576 30.017 30.314 1.00 0.00 C ATOM 107 NE ARG A 7 22.507 30.227 31.442 1.00 0.00 N ATOM 108 CZ ARG A 7 22.617 31.317 32.184 1.00 0.00 C ATOM 109 NH1 ARG A 7 21.848 32.351 32.011 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 23.516 31.393 33.121 1.00 0.00 N ATOM 0 H ARG A 7 22.333 28.295 26.645 1.00 0.00 H new ATOM 0 HA ARG A 7 23.294 30.497 28.202 1.00 0.00 H new ATOM 0 HB2 ARG A 7 23.280 27.481 28.576 1.00 0.00 H new ATOM 0 HB3 ARG A 7 23.949 28.575 29.770 1.00 0.00 H new ATOM 0 HG2 ARG A 7 21.060 28.575 28.803 1.00 0.00 H new ATOM 0 HG3 ARG A 7 21.626 27.866 30.303 1.00 0.00 H new ATOM 0 HD2 ARG A 7 21.690 30.832 29.599 1.00 0.00 H new ATOM 0 HD3 ARG A 7 20.551 30.057 30.683 1.00 0.00 H new ATOM 0 HE ARG A 7 23.129 29.452 31.672 1.00 0.00 H new ATOM 0 HH11 ARG A 7 21.132 32.338 31.285 1.00 0.00 H new ATOM 0 HH12 ARG A 7 21.961 33.175 32.602 1.00 0.00 H new ATOM 0 HH21 ARG A 7 24.145 30.608 33.289 1.00 0.00 H new ATOM 0 HH22 ARG A 7 23.592 32.238 33.687 1.00 0.00 H new ATOM 124 N CYS A 8 25.572 28.530 26.801 1.00 0.00 N ATOM 125 CA CYS A 8 27.007 28.390 26.521 1.00 0.00 C ATOM 126 C CYS A 8 27.588 29.596 25.774 1.00 0.00 C ATOM 127 O CYS A 8 28.631 30.118 26.168 1.00 0.00 O ATOM 128 CB CYS A 8 27.258 27.090 25.743 1.00 0.00 C ATOM 129 SG CYS A 8 29.019 26.726 25.497 1.00 0.00 S ATOM 0 H CYS A 8 24.999 27.822 26.343 1.00 0.00 H new ATOM 0 HA CYS A 8 27.525 28.348 27.479 1.00 0.00 H new ATOM 0 HB2 CYS A 8 26.794 26.260 26.277 1.00 0.00 H new ATOM 0 HB3 CYS A 8 26.769 27.157 24.771 1.00 0.00 H new ATOM 134 N GLU A 9 26.892 30.111 24.756 1.00 0.00 N ATOM 135 CA GLU A 9 27.372 31.260 23.980 1.00 0.00 C ATOM 136 C GLU A 9 27.549 32.532 24.826 1.00 0.00 C ATOM 137 O GLU A 9 28.477 33.292 24.555 1.00 0.00 O ATOM 138 CB GLU A 9 26.501 31.489 22.730 1.00 0.00 C ATOM 139 CG GLU A 9 25.102 32.058 23.001 1.00 0.00 C ATOM 140 CD GLU A 9 24.223 32.171 21.744 1.00 0.00 C ATOM 141 OE1 GLU A 9 24.707 31.944 20.607 1.00 0.00 O ATOM 142 OE2 GLU A 9 23.015 32.494 21.888 1.00 0.00 O1- ATOM 0 H GLU A 9 25.990 29.748 24.448 1.00 0.00 H new ATOM 0 HA GLU A 9 28.375 31.011 23.635 1.00 0.00 H new ATOM 0 HB2 GLU A 9 27.028 32.168 22.060 1.00 0.00 H new ATOM 0 HB3 GLU A 9 26.394 30.541 22.203 1.00 0.00 H new ATOM 0 HG2 GLU A 9 24.597 31.424 23.730 1.00 0.00 H new ATOM 0 HG3 GLU A 9 25.203 33.045 23.452 1.00 0.00 H new ATOM 149 N LEU A 10 26.758 32.730 25.893 1.00 0.00 N ATOM 150 CA LEU A 10 26.949 33.834 26.850 1.00 0.00 C ATOM 151 C LEU A 10 27.880 33.474 28.027 1.00 0.00 C ATOM 152 O LEU A 10 28.659 34.316 28.485 1.00 0.00 O ATOM 153 CB LEU A 10 25.585 34.434 27.271 1.00 0.00 C ATOM 154 CG LEU A 10 24.536 33.526 27.952 1.00 0.00 C ATOM 155 CD1 LEU A 10 24.731 33.357 29.462 1.00 0.00 C ATOM 156 CD2 LEU A 10 23.139 34.137 27.793 1.00 0.00 C ATOM 0 H LEU A 10 25.966 32.128 26.118 1.00 0.00 H new ATOM 0 HA LEU A 10 27.492 34.627 26.337 1.00 0.00 H new ATOM 0 HB2 LEU A 10 25.787 35.265 27.947 1.00 0.00 H new ATOM 0 HB3 LEU A 10 25.123 34.855 26.378 1.00 0.00 H new ATOM 0 HG LEU A 10 24.652 32.558 27.464 1.00 0.00 H new ATOM 0 HD11 LEU A 10 23.952 32.706 29.859 1.00 0.00 H new ATOM 0 HD12 LEU A 10 25.708 32.914 29.655 1.00 0.00 H new ATOM 0 HD13 LEU A 10 24.672 34.331 29.948 1.00 0.00 H new ATOM 0 HD21 LEU A 10 22.403 33.493 28.275 1.00 0.00 H new ATOM 0 HD22 LEU A 10 23.118 35.123 28.258 1.00 0.00 H new ATOM 0 HD23 LEU A 10 22.901 34.230 26.733 1.00 0.00 H new ATOM 168 N SER A 11 27.854 32.219 28.479 1.00 0.00 N ATOM 169 CA SER A 11 28.590 31.720 29.651 1.00 0.00 C ATOM 170 C SER A 11 30.088 31.580 29.365 1.00 0.00 C ATOM 171 O SER A 11 30.914 31.939 30.204 1.00 0.00 O ATOM 172 CB SER A 11 27.956 30.395 30.101 1.00 0.00 C ATOM 173 OG SER A 11 28.489 29.908 31.316 1.00 0.00 O ATOM 0 H SER A 11 27.301 31.492 28.025 1.00 0.00 H new ATOM 0 HA SER A 11 28.513 32.443 30.463 1.00 0.00 H new ATOM 0 HB2 SER A 11 26.881 30.534 30.213 1.00 0.00 H new ATOM 0 HB3 SER A 11 28.102 29.647 29.322 1.00 0.00 H new ATOM 0 HG SER A 11 28.048 29.066 31.553 1.00 0.00 H new ATOM 179 N CYS A 12 30.449 31.150 28.151 1.00 0.00 N ATOM 180 CA CYS A 12 31.826 31.182 27.654 1.00 0.00 C ATOM 181 C CYS A 12 32.243 32.567 27.131 1.00 0.00 C ATOM 182 O CYS A 12 33.423 32.903 27.221 1.00 0.00 O ATOM 183 CB CYS A 12 32.016 30.080 26.607 1.00 0.00 C ATOM 184 SG CYS A 12 32.308 28.456 27.355 1.00 0.00 S ATOM 0 H CYS A 12 29.784 30.766 27.479 1.00 0.00 H new ATOM 0 HA CYS A 12 32.494 30.987 28.493 1.00 0.00 H new ATOM 0 HB2 CYS A 12 31.132 30.030 25.972 1.00 0.00 H new ATOM 0 HB3 CYS A 12 32.857 30.336 25.963 1.00 0.00 H new ATOM 189 N ARG A 13 31.308 33.436 26.702 1.00 0.00 N ATOM 190 CA ARG A 13 31.643 34.845 26.363 1.00 0.00 C ATOM 191 C ARG A 13 32.169 35.595 27.587 1.00 0.00 C ATOM 192 O ARG A 13 33.093 36.400 27.465 1.00 0.00 O ATOM 193 CB ARG A 13 30.422 35.563 25.768 1.00 0.00 C ATOM 194 CG ARG A 13 30.662 37.018 25.326 1.00 0.00 C ATOM 195 CD ARG A 13 29.330 37.753 25.135 1.00 0.00 C ATOM 196 NE ARG A 13 28.426 37.085 24.180 1.00 0.00 N ATOM 197 CZ ARG A 13 27.111 37.017 24.240 1.00 0.00 C ATOM 198 NH1 ARG A 13 26.399 37.647 25.130 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 26.481 36.282 23.380 1.00 0.00 N ATOM 0 H ARG A 13 30.324 33.197 26.581 1.00 0.00 H new ATOM 0 HA ARG A 13 32.434 34.833 25.613 1.00 0.00 H new ATOM 0 HB2 ARG A 13 30.070 34.993 24.908 1.00 0.00 H new ATOM 0 HB3 ARG A 13 29.620 35.553 26.506 1.00 0.00 H new ATOM 0 HG2 ARG A 13 31.265 37.535 26.072 1.00 0.00 H new ATOM 0 HG3 ARG A 13 31.228 37.032 24.394 1.00 0.00 H new ATOM 0 HD2 ARG A 13 28.829 37.839 26.099 1.00 0.00 H new ATOM 0 HD3 ARG A 13 29.529 38.767 24.788 1.00 0.00 H new ATOM 0 HE ARG A 13 28.868 36.624 23.384 1.00 0.00 H new ATOM 0 HH11 ARG A 13 26.857 38.231 25.830 1.00 0.00 H new ATOM 0 HH12 ARG A 13 25.383 37.557 25.128 1.00 0.00 H new ATOM 0 HH21 ARG A 13 27.002 35.767 22.670 1.00 0.00 H new ATOM 0 HH22 ARG A 13 25.464 36.218 23.412 1.00 0.00 H new ATOM 213 N SER A 14 31.649 35.269 28.773 1.00 0.00 N ATOM 214 CA SER A 14 32.142 35.803 30.048 1.00 0.00 C ATOM 215 C SER A 14 33.595 35.394 30.367 1.00 0.00 C ATOM 216 O SER A 14 34.306 36.132 31.049 1.00 0.00 O ATOM 217 CB SER A 14 31.201 35.375 31.178 1.00 0.00 C ATOM 218 OG SER A 14 31.476 36.123 32.345 1.00 0.00 O ATOM 0 H SER A 14 30.868 34.622 28.878 1.00 0.00 H new ATOM 0 HA SER A 14 32.152 36.889 29.957 1.00 0.00 H new ATOM 0 HB2 SER A 14 30.165 35.525 30.876 1.00 0.00 H new ATOM 0 HB3 SER A 14 31.323 34.311 31.381 1.00 0.00 H new ATOM 0 HG SER A 14 30.869 35.845 33.063 1.00 0.00 H new ATOM 224 N LEU A 15 34.059 34.258 29.825 1.00 0.00 N ATOM 225 CA LEU A 15 35.457 33.796 29.859 1.00 0.00 C ATOM 226 C LEU A 15 36.303 34.347 28.692 1.00 0.00 C ATOM 227 O LEU A 15 37.497 34.046 28.595 1.00 0.00 O ATOM 228 CB LEU A 15 35.506 32.251 29.841 1.00 0.00 C ATOM 229 CG LEU A 15 34.578 31.524 30.828 1.00 0.00 C ATOM 230 CD1 LEU A 15 34.719 30.011 30.653 1.00 0.00 C ATOM 231 CD2 LEU A 15 34.876 31.876 32.286 1.00 0.00 C ATOM 0 H LEU A 15 33.447 33.609 29.331 1.00 0.00 H new ATOM 0 HA LEU A 15 35.889 34.180 30.783 1.00 0.00 H new ATOM 0 HB2 LEU A 15 35.264 31.914 28.833 1.00 0.00 H new ATOM 0 HB3 LEU A 15 36.531 31.940 30.044 1.00 0.00 H new ATOM 0 HG LEU A 15 33.563 31.850 30.603 1.00 0.00 H new ATOM 0 HD11 LEU A 15 34.059 29.501 31.355 1.00 0.00 H new ATOM 0 HD12 LEU A 15 34.448 29.736 29.634 1.00 0.00 H new ATOM 0 HD13 LEU A 15 35.751 29.717 30.846 1.00 0.00 H new ATOM 0 HD21 LEU A 15 34.191 31.334 32.938 1.00 0.00 H new ATOM 0 HD22 LEU A 15 35.902 31.597 32.525 1.00 0.00 H new ATOM 0 HD23 LEU A 15 34.748 32.948 32.435 1.00 0.00 H new ATOM 243 N GLY A 16 35.701 35.116 27.780 1.00 0.00 N ATOM 244 CA GLY A 16 36.325 35.566 26.535 1.00 0.00 C ATOM 245 C GLY A 16 36.546 34.443 25.517 1.00 0.00 C ATOM 246 O GLY A 16 37.635 34.366 24.943 1.00 0.00 O ATOM 0 H GLY A 16 34.744 35.450 27.891 1.00 0.00 H new ATOM 0 HA2 GLY A 16 35.700 36.336 26.083 1.00 0.00 H new ATOM 0 HA3 GLY A 16 37.284 36.029 26.766 1.00 0.00 H new ATOM 250 N LEU A 17 35.558 33.554 25.339 1.00 0.00 N ATOM 251 CA LEU A 17 35.573 32.438 24.383 1.00 0.00 C ATOM 252 C LEU A 17 34.288 32.379 23.531 1.00 0.00 C ATOM 253 O LEU A 17 33.182 32.631 24.025 1.00 0.00 O ATOM 254 CB LEU A 17 35.747 31.100 25.134 1.00 0.00 C ATOM 255 CG LEU A 17 36.970 30.969 26.052 1.00 0.00 C ATOM 256 CD1 LEU A 17 36.906 29.698 26.896 1.00 0.00 C ATOM 257 CD2 LEU A 17 38.309 30.971 25.318 1.00 0.00 C ATOM 0 H LEU A 17 34.693 33.595 25.878 1.00 0.00 H new ATOM 0 HA LEU A 17 36.414 32.605 23.710 1.00 0.00 H new ATOM 0 HB2 LEU A 17 34.853 30.930 25.734 1.00 0.00 H new ATOM 0 HB3 LEU A 17 35.791 30.300 24.395 1.00 0.00 H new ATOM 0 HG LEU A 17 36.924 31.859 26.680 1.00 0.00 H new ATOM 0 HD11 LEU A 17 37.788 29.640 27.533 1.00 0.00 H new ATOM 0 HD12 LEU A 17 36.011 29.718 27.517 1.00 0.00 H new ATOM 0 HD13 LEU A 17 36.873 28.827 26.241 1.00 0.00 H new ATOM 0 HD21 LEU A 17 39.120 30.875 26.040 1.00 0.00 H new ATOM 0 HD22 LEU A 17 38.343 30.134 24.621 1.00 0.00 H new ATOM 0 HD23 LEU A 17 38.421 31.906 24.769 1.00 0.00 H new ATOM 269 N LEU A 18 34.417 31.952 22.268 1.00 0.00 N ATOM 270 CA LEU A 18 33.286 31.638 21.386 1.00 0.00 C ATOM 271 C LEU A 18 32.639 30.309 21.786 1.00 0.00 C ATOM 272 O LEU A 18 33.242 29.247 21.620 1.00 0.00 O ATOM 273 CB LEU A 18 33.700 31.565 19.906 1.00 0.00 C ATOM 274 CG LEU A 18 34.085 32.916 19.284 1.00 0.00 C ATOM 275 CD1 LEU A 18 35.573 33.185 19.467 1.00 0.00 C ATOM 276 CD2 LEU A 18 33.773 32.914 17.788 1.00 0.00 C ATOM 0 H LEU A 18 35.325 31.813 21.824 1.00 0.00 H new ATOM 0 HA LEU A 18 32.570 32.452 21.502 1.00 0.00 H new ATOM 0 HB2 LEU A 18 34.544 30.882 19.811 1.00 0.00 H new ATOM 0 HB3 LEU A 18 32.878 31.137 19.333 1.00 0.00 H new ATOM 0 HG LEU A 18 33.508 33.693 19.785 1.00 0.00 H new ATOM 0 HD11 LEU A 18 35.827 34.146 19.020 1.00 0.00 H new ATOM 0 HD12 LEU A 18 35.811 33.205 20.531 1.00 0.00 H new ATOM 0 HD13 LEU A 18 36.148 32.396 18.982 1.00 0.00 H new ATOM 0 HD21 LEU A 18 34.050 33.876 17.357 1.00 0.00 H new ATOM 0 HD22 LEU A 18 34.339 32.121 17.299 1.00 0.00 H new ATOM 0 HD23 LEU A 18 32.707 32.743 17.639 1.00 0.00 H new ATOM 288 N GLY A 19 31.404 30.377 22.277 1.00 0.00 N ATOM 289 CA GLY A 19 30.589 29.202 22.600 1.00 0.00 C ATOM 290 C GLY A 19 29.799 28.695 21.387 1.00 0.00 C ATOM 291 O GLY A 19 28.874 29.372 20.925 1.00 0.00 O ATOM 0 H GLY A 19 30.932 31.261 22.465 1.00 0.00 H new ATOM 0 HA2 GLY A 19 31.234 28.405 22.971 1.00 0.00 H new ATOM 0 HA3 GLY A 19 29.897 29.452 23.404 1.00 0.00 H new ATOM 295 N LYS A 20 30.164 27.510 20.882 1.00 0.00 N ATOM 296 CA LYS A 20 29.573 26.809 19.725 1.00 0.00 C ATOM 297 C LYS A 20 29.541 25.300 19.989 1.00 0.00 C ATOM 298 O LYS A 20 30.355 24.798 20.755 1.00 0.00 O ATOM 299 CB LYS A 20 30.397 27.105 18.453 1.00 0.00 C ATOM 300 CG LYS A 20 30.285 28.540 17.913 1.00 0.00 C ATOM 301 CD LYS A 20 28.901 28.828 17.314 1.00 0.00 C ATOM 302 CE LYS A 20 28.853 30.243 16.723 1.00 0.00 C ATOM 303 NZ LYS A 20 27.684 30.431 15.833 1.00 0.00 N1+ ATOM 0 H LYS A 20 30.930 26.977 21.294 1.00 0.00 H new ATOM 0 HA LYS A 20 28.553 27.164 19.577 1.00 0.00 H new ATOM 0 HB2 LYS A 20 31.446 26.895 18.663 1.00 0.00 H new ATOM 0 HB3 LYS A 20 30.084 26.415 17.669 1.00 0.00 H new ATOM 0 HG2 LYS A 20 30.484 29.246 18.719 1.00 0.00 H new ATOM 0 HG3 LYS A 20 31.049 28.701 17.152 1.00 0.00 H new ATOM 0 HD2 LYS A 20 28.675 28.096 16.539 1.00 0.00 H new ATOM 0 HD3 LYS A 20 28.136 28.723 18.084 1.00 0.00 H new ATOM 0 HE2 LYS A 20 28.815 30.973 17.532 1.00 0.00 H new ATOM 0 HE3 LYS A 20 29.769 30.434 16.164 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 27.688 31.400 15.454 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 27.733 29.752 15.047 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 26.809 30.274 16.372 1.00 0.00 H new ATOM 317 N CYS A 21 28.634 24.556 19.360 1.00 0.00 N ATOM 318 CA CYS A 21 28.467 23.120 19.602 1.00 0.00 C ATOM 319 C CYS A 21 28.865 22.258 18.401 1.00 0.00 C ATOM 320 O CYS A 21 28.345 22.406 17.289 1.00 0.00 O ATOM 321 CB CYS A 21 27.050 22.833 20.096 1.00 0.00 C ATOM 322 SG CYS A 21 26.691 23.637 21.681 1.00 0.00 S ATOM 0 H CYS A 21 27.990 24.932 18.664 1.00 0.00 H new ATOM 0 HA CYS A 21 29.163 22.832 20.390 1.00 0.00 H new ATOM 0 HB2 CYS A 21 26.333 23.173 19.349 1.00 0.00 H new ATOM 0 HB3 CYS A 21 26.916 21.756 20.200 1.00 0.00 H new ATOM 327 N ILE A 22 29.758 21.297 18.653 1.00 0.00 N ATOM 328 CA ILE A 22 30.207 20.291 17.673 1.00 0.00 C ATOM 329 C ILE A 22 29.098 19.255 17.415 1.00 0.00 C ATOM 330 O ILE A 22 28.960 18.736 16.305 1.00 0.00 O ATOM 331 CB ILE A 22 31.514 19.632 18.183 1.00 0.00 C ATOM 332 CG1 ILE A 22 32.616 20.654 18.559 1.00 0.00 C ATOM 333 CG2 ILE A 22 32.076 18.622 17.170 1.00 0.00 C ATOM 334 CD1 ILE A 22 33.060 21.606 17.440 1.00 0.00 C ATOM 0 H ILE A 22 30.203 21.190 19.565 1.00 0.00 H new ATOM 0 HA ILE A 22 30.417 20.772 16.718 1.00 0.00 H new ATOM 0 HB ILE A 22 31.228 19.109 19.095 1.00 0.00 H new ATOM 0 HG12 ILE A 22 32.259 21.252 19.397 1.00 0.00 H new ATOM 0 HG13 ILE A 22 33.490 20.104 18.909 1.00 0.00 H new ATOM 0 HG21 ILE A 22 32.992 18.182 17.565 1.00 0.00 H new ATOM 0 HG22 ILE A 22 31.342 17.836 16.995 1.00 0.00 H new ATOM 0 HG23 ILE A 22 32.293 19.131 16.231 1.00 0.00 H new ATOM 0 HD11 ILE A 22 33.833 22.275 17.817 1.00 0.00 H new ATOM 0 HD12 ILE A 22 33.456 21.027 16.606 1.00 0.00 H new ATOM 0 HD13 ILE A 22 32.206 22.193 17.101 1.00 0.00 H new ATOM 346 N GLY A 23 28.259 19.023 18.429 1.00 0.00 N ATOM 347 CA GLY A 23 27.089 18.148 18.420 1.00 0.00 C ATOM 348 C GLY A 23 26.395 18.203 19.778 1.00 0.00 C ATOM 349 O GLY A 23 25.944 19.265 20.213 1.00 0.00 O ATOM 0 H GLY A 23 28.390 19.472 19.336 1.00 0.00 H new ATOM 0 HA2 GLY A 23 26.398 18.456 17.635 1.00 0.00 H new ATOM 0 HA3 GLY A 23 27.390 17.125 18.196 1.00 0.00 H new ATOM 353 N GLU A 24 26.360 17.073 20.478 1.00 0.00 N ATOM 354 CA GLU A 24 25.849 16.933 21.849 1.00 0.00 C ATOM 355 C GLU A 24 26.718 17.602 22.946 1.00 0.00 C ATOM 356 O GLU A 24 26.366 17.533 24.123 1.00 0.00 O ATOM 357 CB GLU A 24 25.537 15.460 22.136 1.00 0.00 C ATOM 358 CG GLU A 24 26.749 14.536 22.264 1.00 0.00 C ATOM 359 CD GLU A 24 27.522 14.300 20.958 1.00 0.00 C ATOM 360 OE1 GLU A 24 26.908 14.289 19.858 1.00 0.00 O ATOM 361 OE2 GLU A 24 28.772 14.197 21.018 1.00 0.00 O1- ATOM 0 H GLU A 24 26.699 16.191 20.095 1.00 0.00 H new ATOM 0 HA GLU A 24 24.922 17.505 21.899 1.00 0.00 H new ATOM 0 HB2 GLU A 24 24.961 15.403 23.060 1.00 0.00 H new ATOM 0 HB3 GLU A 24 24.898 15.081 21.338 1.00 0.00 H new ATOM 0 HG2 GLU A 24 27.432 14.956 23.003 1.00 0.00 H new ATOM 0 HG3 GLU A 24 26.415 13.573 22.650 1.00 0.00 H new ATOM 368 N GLU A 25 27.826 18.268 22.590 1.00 0.00 N ATOM 369 CA GLU A 25 28.710 19.032 23.494 1.00 0.00 C ATOM 370 C GLU A 25 29.020 20.446 22.976 1.00 0.00 C ATOM 371 O GLU A 25 29.217 20.648 21.771 1.00 0.00 O ATOM 372 CB GLU A 25 30.050 18.300 23.700 1.00 0.00 C ATOM 373 CG GLU A 25 29.975 17.002 24.513 1.00 0.00 C ATOM 374 CD GLU A 25 29.745 17.201 26.019 1.00 0.00 C ATOM 375 OE1 GLU A 25 29.296 16.228 26.671 1.00 0.00 O ATOM 376 OE2 GLU A 25 30.050 18.281 26.582 1.00 0.00 O1- ATOM 0 H GLU A 25 28.148 18.292 21.622 1.00 0.00 H new ATOM 0 HA GLU A 25 28.165 19.116 24.434 1.00 0.00 H new ATOM 0 HB2 GLU A 25 30.473 18.072 22.722 1.00 0.00 H new ATOM 0 HB3 GLU A 25 30.743 18.980 24.196 1.00 0.00 H new ATOM 0 HG2 GLU A 25 29.169 16.386 24.114 1.00 0.00 H new ATOM 0 HG3 GLU A 25 30.902 16.446 24.371 1.00 0.00 H new ATOM 383 N CYS A 26 29.141 21.409 23.900 1.00 0.00 N ATOM 384 CA CYS A 26 29.650 22.754 23.620 1.00 0.00 C ATOM 385 C CYS A 26 31.190 22.837 23.717 1.00 0.00 C ATOM 386 O CYS A 26 31.817 22.212 24.583 1.00 0.00 O ATOM 387 CB CYS A 26 28.966 23.793 24.527 1.00 0.00 C ATOM 388 SG CYS A 26 29.112 25.486 23.885 1.00 0.00 S ATOM 0 H CYS A 26 28.883 21.271 24.877 1.00 0.00 H new ATOM 0 HA CYS A 26 29.399 22.987 22.585 1.00 0.00 H new ATOM 0 HB2 CYS A 26 27.911 23.539 24.633 1.00 0.00 H new ATOM 0 HB3 CYS A 26 29.407 23.747 25.523 1.00 0.00 H new ATOM 393 N LYS A 27 31.789 23.643 22.837 1.00 0.00 N ATOM 394 CA LYS A 27 33.205 24.020 22.748 1.00 0.00 C ATOM 395 C LYS A 27 33.365 25.532 22.978 1.00 0.00 C ATOM 396 O LYS A 27 32.483 26.315 22.624 1.00 0.00 O ATOM 397 CB LYS A 27 33.760 23.620 21.362 1.00 0.00 C ATOM 398 CG LYS A 27 34.750 22.446 21.347 1.00 0.00 C ATOM 399 CD LYS A 27 34.181 21.087 21.791 1.00 0.00 C ATOM 400 CE LYS A 27 34.590 20.716 23.221 1.00 0.00 C ATOM 401 NZ LYS A 27 34.854 19.259 23.355 1.00 0.00 N1+ ATOM 0 H LYS A 27 31.246 24.091 22.099 1.00 0.00 H new ATOM 0 HA LYS A 27 33.768 23.495 23.519 1.00 0.00 H new ATOM 0 HB2 LYS A 27 32.920 23.369 20.715 1.00 0.00 H new ATOM 0 HB3 LYS A 27 34.251 24.489 20.925 1.00 0.00 H new ATOM 0 HG2 LYS A 27 35.145 22.341 20.337 1.00 0.00 H new ATOM 0 HG3 LYS A 27 35.591 22.696 21.994 1.00 0.00 H new ATOM 0 HD2 LYS A 27 33.093 21.113 21.723 1.00 0.00 H new ATOM 0 HD3 LYS A 27 34.525 20.312 21.106 1.00 0.00 H new ATOM 0 HE2 LYS A 27 35.483 21.275 23.501 1.00 0.00 H new ATOM 0 HE3 LYS A 27 33.800 21.008 23.913 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 35.128 19.045 24.335 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 33.994 18.727 23.111 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 35.625 18.985 22.712 1.00 0.00 H new ATOM 415 N CYS A 28 34.506 25.927 23.546 1.00 0.00 N ATOM 416 CA CYS A 28 34.848 27.297 23.936 1.00 0.00 C ATOM 417 C CYS A 28 36.325 27.574 23.604 1.00 0.00 C ATOM 418 O CYS A 28 37.218 26.901 24.124 1.00 0.00 O ATOM 419 CB CYS A 28 34.480 27.500 25.412 1.00 0.00 C ATOM 420 SG CYS A 28 32.714 27.259 25.766 1.00 0.00 S ATOM 0 H CYS A 28 35.254 25.267 23.757 1.00 0.00 H new ATOM 0 HA CYS A 28 34.275 28.031 23.370 1.00 0.00 H new ATOM 0 HB2 CYS A 28 35.061 26.807 26.021 1.00 0.00 H new ATOM 0 HB3 CYS A 28 34.768 28.507 25.714 1.00 0.00 H new ATOM 425 N VAL A 29 36.581 28.548 22.718 1.00 0.00 N ATOM 426 CA VAL A 29 37.911 28.880 22.162 1.00 0.00 C ATOM 427 C VAL A 29 38.108 30.400 21.964 1.00 0.00 C ATOM 428 O VAL A 29 37.114 31.112 21.818 1.00 0.00 O ATOM 429 CB VAL A 29 38.179 28.150 20.827 1.00 0.00 C ATOM 430 CG1 VAL A 29 38.103 26.624 20.956 1.00 0.00 C ATOM 431 CG2 VAL A 29 37.244 28.595 19.702 1.00 0.00 C ATOM 0 H VAL A 29 35.844 29.151 22.353 1.00 0.00 H new ATOM 0 HA VAL A 29 38.631 28.535 22.904 1.00 0.00 H new ATOM 0 HB VAL A 29 39.199 28.433 20.567 1.00 0.00 H new ATOM 0 HG11 VAL A 29 38.300 26.167 19.986 1.00 0.00 H new ATOM 0 HG12 VAL A 29 38.846 26.282 21.676 1.00 0.00 H new ATOM 0 HG13 VAL A 29 37.108 26.337 21.297 1.00 0.00 H new ATOM 0 HG21 VAL A 29 37.483 28.046 18.791 1.00 0.00 H new ATOM 0 HG22 VAL A 29 36.211 28.394 19.986 1.00 0.00 H new ATOM 0 HG23 VAL A 29 37.370 29.663 19.525 1.00 0.00 H new ATOM 441 N PRO A 30 39.354 30.922 21.951 1.00 0.00 N ATOM 442 CA PRO A 30 39.650 32.349 21.730 1.00 0.00 C ATOM 443 C PRO A 30 39.310 32.890 20.324 1.00 0.00 C ATOM 444 O PRO A 30 39.017 32.138 19.392 1.00 0.00 O ATOM 445 CB PRO A 30 41.146 32.510 22.028 1.00 0.00 C ATOM 446 CG PRO A 30 41.466 31.334 22.946 1.00 0.00 C ATOM 447 CD PRO A 30 40.566 30.238 22.390 1.00 0.00 C ATOM 0 HA PRO A 30 39.010 32.941 22.384 1.00 0.00 H new ATOM 0 HB2 PRO A 30 41.741 32.478 21.115 1.00 0.00 H new ATOM 0 HB3 PRO A 30 41.357 33.464 22.512 1.00 0.00 H new ATOM 0 HG2 PRO A 30 42.519 31.058 22.901 1.00 0.00 H new ATOM 0 HG3 PRO A 30 41.239 31.558 23.988 1.00 0.00 H new ATOM 0 HD2 PRO A 30 41.046 29.717 21.561 1.00 0.00 H new ATOM 0 HD3 PRO A 30 40.342 29.489 23.150 1.00 0.00 H new