USER MOD reduce.3.24.130724 H: found=0, std=0, add=221, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 222 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= 0.687 K(o=0.69,f=0) USER MOD Single : A 11 SER OG : rot 82:sc= 1.24 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 Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= 0.416 X(o=0.42,f=-0.0065) USER MOD ----------------------------------------------------------------- ATOM 33 N CYS A 3 15.898 26.135 20.084 1.00 0.00 N ATOM 34 CA CYS A 3 17.247 26.703 20.237 1.00 0.00 C ATOM 35 C CYS A 3 17.563 27.798 19.208 1.00 0.00 C ATOM 36 O CYS A 3 17.096 27.754 18.068 1.00 0.00 O ATOM 37 CB CYS A 3 18.278 25.559 20.198 1.00 0.00 C ATOM 38 SG CYS A 3 19.962 25.952 20.740 1.00 0.00 S ATOM 0 HA CYS A 3 17.297 27.205 21.203 1.00 0.00 H new ATOM 0 HB2 CYS A 3 17.904 24.744 20.818 1.00 0.00 H new ATOM 0 HB3 CYS A 3 18.330 25.184 19.176 1.00 0.00 H new ATOM 43 N ASN A 4 18.388 28.765 19.605 1.00 0.00 N ATOM 44 CA ASN A 4 18.988 29.816 18.784 1.00 0.00 C ATOM 45 C ASN A 4 20.455 29.908 19.240 1.00 0.00 C ATOM 46 O ASN A 4 20.727 30.138 20.420 1.00 0.00 O ATOM 47 CB ASN A 4 18.249 31.163 18.977 1.00 0.00 C ATOM 48 CG ASN A 4 16.995 31.410 18.153 1.00 0.00 C ATOM 49 OD1 ASN A 4 16.491 32.521 18.089 1.00 0.00 O ATOM 50 ND2 ASN A 4 16.446 30.431 17.487 1.00 0.00 N ATOM 0 H ASN A 4 18.676 28.840 20.581 1.00 0.00 H new ATOM 0 HA ASN A 4 18.917 29.588 17.721 1.00 0.00 H new ATOM 0 HB2 ASN A 4 17.980 31.249 20.030 1.00 0.00 H new ATOM 0 HB3 ASN A 4 18.954 31.966 18.762 1.00 0.00 H new ATOM 0 HD21 ASN A 4 15.611 30.601 16.926 1.00 0.00 H new ATOM 0 HD22 ASN A 4 16.852 29.496 17.527 1.00 0.00 H new ATOM 57 N LEU A 5 21.392 29.709 18.319 1.00 0.00 N ATOM 58 CA LEU A 5 22.811 29.498 18.582 1.00 0.00 C ATOM 59 C LEU A 5 23.461 30.562 19.471 1.00 0.00 C ATOM 60 O LEU A 5 24.052 30.225 20.497 1.00 0.00 O ATOM 61 CB LEU A 5 23.476 29.380 17.208 1.00 0.00 C ATOM 62 CG LEU A 5 24.833 28.686 17.132 1.00 0.00 C ATOM 63 CD1 LEU A 5 25.983 29.527 17.680 1.00 0.00 C ATOM 64 CD2 LEU A 5 24.856 27.311 17.796 1.00 0.00 C ATOM 0 H LEU A 5 21.173 29.690 17.323 1.00 0.00 H new ATOM 0 HA LEU A 5 22.947 28.592 19.173 1.00 0.00 H new ATOM 0 HB2 LEU A 5 22.790 28.848 16.549 1.00 0.00 H new ATOM 0 HB3 LEU A 5 23.591 30.386 16.804 1.00 0.00 H new ATOM 0 HG LEU A 5 24.986 28.552 16.061 1.00 0.00 H new ATOM 0 HD11 LEU A 5 26.915 28.969 17.593 1.00 0.00 H new ATOM 0 HD12 LEU A 5 26.060 30.453 17.111 1.00 0.00 H new ATOM 0 HD13 LEU A 5 25.796 29.760 18.728 1.00 0.00 H new ATOM 0 HD21 LEU A 5 25.852 26.878 17.703 1.00 0.00 H new ATOM 0 HD22 LEU A 5 24.602 27.412 18.851 1.00 0.00 H new ATOM 0 HD23 LEU A 5 24.130 26.660 17.309 1.00 0.00 H new ATOM 76 N ARG A 6 23.310 31.845 19.132 1.00 0.00 N ATOM 77 CA ARG A 6 23.884 32.939 19.933 1.00 0.00 C ATOM 78 C ARG A 6 23.255 33.116 21.321 1.00 0.00 C ATOM 79 O ARG A 6 23.987 33.356 22.283 1.00 0.00 O ATOM 80 CB ARG A 6 23.871 34.242 19.122 1.00 0.00 C ATOM 81 CG ARG A 6 25.034 34.340 18.116 1.00 0.00 C ATOM 82 CD ARG A 6 26.439 34.162 18.715 1.00 0.00 C ATOM 83 NE ARG A 6 26.606 34.899 19.979 1.00 0.00 N ATOM 84 CZ ARG A 6 27.582 34.783 20.855 1.00 0.00 C ATOM 85 NH1 ARG A 6 28.574 33.960 20.701 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 27.548 35.514 21.925 1.00 0.00 N ATOM 0 H ARG A 6 22.795 32.156 18.308 1.00 0.00 H new ATOM 0 HA ARG A 6 24.915 32.657 20.147 1.00 0.00 H new ATOM 0 HB2 ARG A 6 22.926 34.319 18.584 1.00 0.00 H new ATOM 0 HB3 ARG A 6 23.918 35.089 19.806 1.00 0.00 H new ATOM 0 HG2 ARG A 6 24.888 33.585 17.343 1.00 0.00 H new ATOM 0 HG3 ARG A 6 24.987 35.312 17.625 1.00 0.00 H new ATOM 0 HD2 ARG A 6 26.626 33.102 18.888 1.00 0.00 H new ATOM 0 HD3 ARG A 6 27.184 34.504 17.996 1.00 0.00 H new ATOM 0 HE ARG A 6 25.880 35.580 20.202 1.00 0.00 H new ATOM 0 HH11 ARG A 6 28.621 33.367 19.873 1.00 0.00 H new ATOM 0 HH12 ARG A 6 29.307 33.907 21.408 1.00 0.00 H new ATOM 0 HH21 ARG A 6 26.775 36.163 22.075 1.00 0.00 H new ATOM 0 HH22 ARG A 6 28.294 35.440 22.617 1.00 0.00 H new ATOM 100 N ARG A 7 21.944 32.910 21.485 1.00 0.00 N ATOM 101 CA ARG A 7 21.307 32.883 22.808 1.00 0.00 C ATOM 102 C ARG A 7 21.733 31.660 23.638 1.00 0.00 C ATOM 103 O ARG A 7 21.908 31.774 24.854 1.00 0.00 O ATOM 104 CB ARG A 7 19.786 32.943 22.630 1.00 0.00 C ATOM 105 CG ARG A 7 19.302 34.322 22.149 1.00 0.00 C ATOM 106 CD ARG A 7 17.772 34.422 22.103 1.00 0.00 C ATOM 107 NE ARG A 7 17.192 34.586 23.448 1.00 0.00 N ATOM 108 CZ ARG A 7 16.021 34.160 23.884 1.00 0.00 C ATOM 109 NH1 ARG A 7 15.117 33.599 23.136 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 15.739 34.299 25.140 1.00 0.00 N ATOM 0 H ARG A 7 21.297 32.758 20.711 1.00 0.00 H new ATOM 0 HA ARG A 7 21.640 33.754 23.372 1.00 0.00 H new ATOM 0 HB2 ARG A 7 19.477 32.183 21.912 1.00 0.00 H new ATOM 0 HB3 ARG A 7 19.303 32.702 23.577 1.00 0.00 H new ATOM 0 HG2 ARG A 7 19.694 35.093 22.812 1.00 0.00 H new ATOM 0 HG3 ARG A 7 19.706 34.520 21.156 1.00 0.00 H new ATOM 0 HD2 ARG A 7 17.482 35.266 21.477 1.00 0.00 H new ATOM 0 HD3 ARG A 7 17.363 33.525 21.638 1.00 0.00 H new ATOM 0 HE ARG A 7 17.765 35.090 24.124 1.00 0.00 H new ATOM 0 HH11 ARG A 7 15.291 33.463 22.140 1.00 0.00 H new ATOM 0 HH12 ARG A 7 14.234 33.295 23.545 1.00 0.00 H new ATOM 0 HH21 ARG A 7 16.416 34.730 25.770 1.00 0.00 H new ATOM 0 HH22 ARG A 7 14.840 33.977 25.500 1.00 0.00 H new ATOM 124 N CYS A 8 21.982 30.518 22.995 1.00 0.00 N ATOM 125 CA CYS A 8 22.597 29.343 23.621 1.00 0.00 C ATOM 126 C CYS A 8 24.046 29.620 24.065 1.00 0.00 C ATOM 127 O CYS A 8 24.406 29.339 25.205 1.00 0.00 O ATOM 128 CB CYS A 8 22.498 28.157 22.655 1.00 0.00 C ATOM 129 SG CYS A 8 23.301 26.626 23.203 1.00 0.00 S ATOM 0 H CYS A 8 21.759 30.380 22.009 1.00 0.00 H new ATOM 0 HA CYS A 8 22.055 29.097 24.534 1.00 0.00 H new ATOM 0 HB2 CYS A 8 21.444 27.947 22.473 1.00 0.00 H new ATOM 0 HB3 CYS A 8 22.934 28.452 21.701 1.00 0.00 H new ATOM 134 N GLU A 9 24.860 30.261 23.223 1.00 0.00 N ATOM 135 CA GLU A 9 26.213 30.720 23.580 1.00 0.00 C ATOM 136 C GLU A 9 26.230 31.613 24.831 1.00 0.00 C ATOM 137 O GLU A 9 27.020 31.358 25.742 1.00 0.00 O ATOM 138 CB GLU A 9 26.859 31.450 22.390 1.00 0.00 C ATOM 139 CG GLU A 9 27.385 30.494 21.310 1.00 0.00 C ATOM 140 CD GLU A 9 28.894 30.274 21.398 1.00 0.00 C ATOM 141 OE1 GLU A 9 29.548 30.217 20.327 1.00 0.00 O ATOM 142 OE2 GLU A 9 29.432 30.147 22.523 1.00 0.00 O1- ATOM 0 H GLU A 9 24.599 30.481 22.262 1.00 0.00 H new ATOM 0 HA GLU A 9 26.796 29.831 23.822 1.00 0.00 H new ATOM 0 HB2 GLU A 9 26.127 32.124 21.945 1.00 0.00 H new ATOM 0 HB3 GLU A 9 27.681 32.066 22.753 1.00 0.00 H new ATOM 0 HG2 GLU A 9 26.877 29.534 21.402 1.00 0.00 H new ATOM 0 HG3 GLU A 9 27.137 30.893 20.326 1.00 0.00 H new ATOM 149 N LEU A 10 25.327 32.595 24.923 1.00 0.00 N ATOM 150 CA LEU A 10 25.193 33.467 26.098 1.00 0.00 C ATOM 151 C LEU A 10 24.543 32.770 27.309 1.00 0.00 C ATOM 152 O LEU A 10 24.709 33.243 28.437 1.00 0.00 O ATOM 153 CB LEU A 10 24.413 34.737 25.707 1.00 0.00 C ATOM 154 CG LEU A 10 25.154 35.669 24.727 1.00 0.00 C ATOM 155 CD1 LEU A 10 24.245 36.840 24.362 1.00 0.00 C ATOM 156 CD2 LEU A 10 26.441 36.249 25.325 1.00 0.00 C ATOM 0 H LEU A 10 24.663 32.810 24.179 1.00 0.00 H new ATOM 0 HA LEU A 10 26.200 33.733 26.420 1.00 0.00 H new ATOM 0 HB2 LEU A 10 23.464 34.441 25.260 1.00 0.00 H new ATOM 0 HB3 LEU A 10 24.178 35.296 26.612 1.00 0.00 H new ATOM 0 HG LEU A 10 25.416 35.069 23.855 1.00 0.00 H new ATOM 0 HD11 LEU A 10 24.765 37.502 23.669 1.00 0.00 H new ATOM 0 HD12 LEU A 10 23.337 36.463 23.892 1.00 0.00 H new ATOM 0 HD13 LEU A 10 23.983 37.393 25.264 1.00 0.00 H new ATOM 0 HD21 LEU A 10 26.922 36.897 24.593 1.00 0.00 H new ATOM 0 HD22 LEU A 10 26.200 36.826 26.218 1.00 0.00 H new ATOM 0 HD23 LEU A 10 27.117 35.436 25.590 1.00 0.00 H new ATOM 168 N SER A 11 23.828 31.657 27.105 1.00 0.00 N ATOM 169 CA SER A 11 23.312 30.797 28.184 1.00 0.00 C ATOM 170 C SER A 11 24.402 29.890 28.771 1.00 0.00 C ATOM 171 O SER A 11 24.461 29.693 29.987 1.00 0.00 O ATOM 172 CB SER A 11 22.159 29.914 27.688 1.00 0.00 C ATOM 173 OG SER A 11 21.070 30.694 27.225 1.00 0.00 O ATOM 0 H SER A 11 23.587 31.321 26.173 1.00 0.00 H new ATOM 0 HA SER A 11 22.954 31.471 28.963 1.00 0.00 H new ATOM 0 HB2 SER A 11 22.513 29.269 26.884 1.00 0.00 H new ATOM 0 HB3 SER A 11 21.824 29.263 28.496 1.00 0.00 H new ATOM 0 HG SER A 11 21.242 30.983 26.305 1.00 0.00 H new ATOM 179 N CYS A 12 25.295 29.368 27.925 1.00 0.00 N ATOM 180 CA CYS A 12 26.463 28.592 28.338 1.00 0.00 C ATOM 181 C CYS A 12 27.579 29.467 28.927 1.00 0.00 C ATOM 182 O CYS A 12 28.295 29.016 29.826 1.00 0.00 O ATOM 183 CB CYS A 12 26.993 27.802 27.143 1.00 0.00 C ATOM 184 SG CYS A 12 25.833 26.591 26.460 1.00 0.00 S ATOM 0 H CYS A 12 25.223 29.477 26.913 1.00 0.00 H new ATOM 0 HA CYS A 12 26.144 27.914 29.130 1.00 0.00 H new ATOM 0 HB2 CYS A 12 27.270 28.503 26.356 1.00 0.00 H new ATOM 0 HB3 CYS A 12 27.904 27.283 27.443 1.00 0.00 H new ATOM 189 N ARG A 13 27.700 30.733 28.501 1.00 0.00 N ATOM 190 CA ARG A 13 28.640 31.699 29.092 1.00 0.00 C ATOM 191 C ARG A 13 28.399 31.894 30.596 1.00 0.00 C ATOM 192 O ARG A 13 29.372 31.983 31.343 1.00 0.00 O ATOM 193 CB ARG A 13 28.588 33.019 28.302 1.00 0.00 C ATOM 194 CG ARG A 13 29.498 34.127 28.864 1.00 0.00 C ATOM 195 CD ARG A 13 31.001 33.810 28.788 1.00 0.00 C ATOM 196 NE ARG A 13 31.537 33.991 27.430 1.00 0.00 N ATOM 197 CZ ARG A 13 31.871 35.129 26.849 1.00 0.00 C ATOM 198 NH1 ARG A 13 31.745 36.282 27.443 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 32.343 35.127 25.641 1.00 0.00 N ATOM 0 H ARG A 13 27.147 31.118 27.735 1.00 0.00 H new ATOM 0 HA ARG A 13 29.651 31.299 29.013 1.00 0.00 H new ATOM 0 HB2 ARG A 13 28.871 32.822 27.268 1.00 0.00 H new ATOM 0 HB3 ARG A 13 27.560 33.381 28.288 1.00 0.00 H new ATOM 0 HG2 ARG A 13 29.305 35.051 28.319 1.00 0.00 H new ATOM 0 HG3 ARG A 13 29.229 34.309 29.904 1.00 0.00 H new ATOM 0 HD2 ARG A 13 31.542 34.455 29.480 1.00 0.00 H new ATOM 0 HD3 ARG A 13 31.171 32.783 29.110 1.00 0.00 H new ATOM 0 HE ARG A 13 31.665 33.144 26.876 1.00 0.00 H new ATOM 0 HH11 ARG A 13 31.376 36.329 28.393 1.00 0.00 H new ATOM 0 HH12 ARG A 13 32.015 37.138 26.958 1.00 0.00 H new ATOM 0 HH21 ARG A 13 32.456 34.246 25.139 1.00 0.00 H new ATOM 0 HH22 ARG A 13 32.601 36.006 25.193 1.00 0.00 H new ATOM 213 N SER A 14 27.155 31.803 31.077 1.00 0.00 N ATOM 214 CA SER A 14 26.822 31.795 32.515 1.00 0.00 C ATOM 215 C SER A 14 27.521 30.663 33.289 1.00 0.00 C ATOM 216 O SER A 14 27.825 30.822 34.472 1.00 0.00 O ATOM 217 CB SER A 14 25.312 31.612 32.698 1.00 0.00 C ATOM 218 OG SER A 14 24.573 32.584 31.979 1.00 0.00 O ATOM 0 H SER A 14 26.335 31.732 30.474 1.00 0.00 H new ATOM 0 HA SER A 14 27.166 32.751 32.911 1.00 0.00 H new ATOM 0 HB2 SER A 14 25.024 30.615 32.364 1.00 0.00 H new ATOM 0 HB3 SER A 14 25.064 31.677 33.757 1.00 0.00 H new ATOM 0 HG SER A 14 23.614 32.435 32.118 1.00 0.00 H new ATOM 224 N LEU A 15 27.828 29.545 32.619 1.00 0.00 N ATOM 225 CA LEU A 15 28.572 28.393 33.147 1.00 0.00 C ATOM 226 C LEU A 15 30.088 28.427 32.843 1.00 0.00 C ATOM 227 O LEU A 15 30.835 27.608 33.386 1.00 0.00 O ATOM 228 CB LEU A 15 27.943 27.096 32.592 1.00 0.00 C ATOM 229 CG LEU A 15 26.424 26.951 32.795 1.00 0.00 C ATOM 230 CD1 LEU A 15 25.967 25.582 32.297 1.00 0.00 C ATOM 231 CD2 LEU A 15 26.036 27.097 34.264 1.00 0.00 C ATOM 0 H LEU A 15 27.551 29.412 31.646 1.00 0.00 H new ATOM 0 HA LEU A 15 28.493 28.433 34.233 1.00 0.00 H new ATOM 0 HB2 LEU A 15 28.155 27.039 31.524 1.00 0.00 H new ATOM 0 HB3 LEU A 15 28.437 26.245 33.061 1.00 0.00 H new ATOM 0 HG LEU A 15 25.937 27.745 32.228 1.00 0.00 H new ATOM 0 HD11 LEU A 15 24.891 25.483 32.442 1.00 0.00 H new ATOM 0 HD12 LEU A 15 26.201 25.484 31.237 1.00 0.00 H new ATOM 0 HD13 LEU A 15 26.482 24.801 32.856 1.00 0.00 H new ATOM 0 HD21 LEU A 15 24.956 26.989 34.368 1.00 0.00 H new ATOM 0 HD22 LEU A 15 26.536 26.326 34.851 1.00 0.00 H new ATOM 0 HD23 LEU A 15 26.338 28.080 34.624 1.00 0.00 H new ATOM 243 N GLY A 16 30.554 29.353 32.000 1.00 0.00 N ATOM 244 CA GLY A 16 31.947 29.462 31.553 1.00 0.00 C ATOM 245 C GLY A 16 32.236 28.616 30.309 1.00 0.00 C ATOM 246 O GLY A 16 33.370 28.178 30.100 1.00 0.00 O ATOM 0 H GLY A 16 29.953 30.071 31.596 1.00 0.00 H new ATOM 0 HA2 GLY A 16 32.175 30.506 31.338 1.00 0.00 H new ATOM 0 HA3 GLY A 16 32.609 29.151 32.361 1.00 0.00 H new ATOM 250 N LEU A 17 31.191 28.316 29.533 1.00 0.00 N ATOM 251 CA LEU A 17 31.179 27.357 28.429 1.00 0.00 C ATOM 252 C LEU A 17 30.727 28.018 27.112 1.00 0.00 C ATOM 253 O LEU A 17 30.205 29.134 27.118 1.00 0.00 O ATOM 254 CB LEU A 17 30.250 26.177 28.784 1.00 0.00 C ATOM 255 CG LEU A 17 30.435 25.519 30.152 1.00 0.00 C ATOM 256 CD1 LEU A 17 29.430 24.386 30.358 1.00 0.00 C ATOM 257 CD2 LEU A 17 31.825 24.931 30.357 1.00 0.00 C ATOM 0 H LEU A 17 30.283 28.760 29.667 1.00 0.00 H new ATOM 0 HA LEU A 17 32.195 26.991 28.280 1.00 0.00 H new ATOM 0 HB2 LEU A 17 29.220 26.528 28.716 1.00 0.00 H new ATOM 0 HB3 LEU A 17 30.376 25.408 28.021 1.00 0.00 H new ATOM 0 HG LEU A 17 30.280 26.322 30.872 1.00 0.00 H new ATOM 0 HD11 LEU A 17 29.585 23.936 31.339 1.00 0.00 H new ATOM 0 HD12 LEU A 17 28.417 24.783 30.296 1.00 0.00 H new ATOM 0 HD13 LEU A 17 29.571 23.630 29.586 1.00 0.00 H new ATOM 0 HD21 LEU A 17 31.887 24.480 31.348 1.00 0.00 H new ATOM 0 HD22 LEU A 17 32.013 24.170 29.600 1.00 0.00 H new ATOM 0 HD23 LEU A 17 32.571 25.721 30.271 1.00 0.00 H new ATOM 269 N LEU A 18 30.900 27.337 25.982 1.00 0.00 N ATOM 270 CA LEU A 18 30.431 27.767 24.657 1.00 0.00 C ATOM 271 C LEU A 18 29.203 26.949 24.258 1.00 0.00 C ATOM 272 O LEU A 18 29.152 25.747 24.516 1.00 0.00 O ATOM 273 CB LEU A 18 31.503 27.579 23.574 1.00 0.00 C ATOM 274 CG LEU A 18 32.738 28.498 23.660 1.00 0.00 C ATOM 275 CD1 LEU A 18 33.672 28.192 24.834 1.00 0.00 C ATOM 276 CD2 LEU A 18 33.556 28.335 22.379 1.00 0.00 C ATOM 0 H LEU A 18 31.386 26.441 25.957 1.00 0.00 H new ATOM 0 HA LEU A 18 30.192 28.828 24.730 1.00 0.00 H new ATOM 0 HB2 LEU A 18 31.845 26.545 23.609 1.00 0.00 H new ATOM 0 HB3 LEU A 18 31.035 27.728 22.601 1.00 0.00 H new ATOM 0 HG LEU A 18 32.353 29.508 23.802 1.00 0.00 H new ATOM 0 HD11 LEU A 18 34.514 28.884 24.819 1.00 0.00 H new ATOM 0 HD12 LEU A 18 33.127 28.303 25.771 1.00 0.00 H new ATOM 0 HD13 LEU A 18 34.041 27.170 24.748 1.00 0.00 H new ATOM 0 HD21 LEU A 18 34.434 28.979 22.424 1.00 0.00 H new ATOM 0 HD22 LEU A 18 33.872 27.297 22.279 1.00 0.00 H new ATOM 0 HD23 LEU A 18 32.946 28.613 21.520 1.00 0.00 H new ATOM 288 N GLY A 19 28.233 27.586 23.605 1.00 0.00 N ATOM 289 CA GLY A 19 26.947 26.965 23.257 1.00 0.00 C ATOM 290 C GLY A 19 26.871 26.430 21.828 1.00 0.00 C ATOM 291 O GLY A 19 27.391 27.047 20.897 1.00 0.00 O ATOM 0 H GLY A 19 28.314 28.555 23.298 1.00 0.00 H new ATOM 0 HA2 GLY A 19 26.754 26.146 23.950 1.00 0.00 H new ATOM 0 HA3 GLY A 19 26.153 27.698 23.400 1.00 0.00 H new ATOM 295 N LYS A 20 26.194 25.291 21.648 1.00 0.00 N ATOM 296 CA LYS A 20 25.820 24.722 20.341 1.00 0.00 C ATOM 297 C LYS A 20 24.394 24.169 20.407 1.00 0.00 C ATOM 298 O LYS A 20 24.033 23.515 21.387 1.00 0.00 O ATOM 299 CB LYS A 20 26.814 23.630 19.880 1.00 0.00 C ATOM 300 CG LYS A 20 28.218 24.151 19.513 1.00 0.00 C ATOM 301 CD LYS A 20 29.212 24.130 20.688 1.00 0.00 C ATOM 302 CE LYS A 20 30.433 25.022 20.424 1.00 0.00 C ATOM 303 NZ LYS A 20 31.310 24.504 19.351 1.00 0.00 N1+ ATOM 0 H LYS A 20 25.879 24.718 22.431 1.00 0.00 H new ATOM 0 HA LYS A 20 25.861 25.520 19.600 1.00 0.00 H new ATOM 0 HB2 LYS A 20 26.912 22.889 20.673 1.00 0.00 H new ATOM 0 HB3 LYS A 20 26.394 23.117 19.015 1.00 0.00 H new ATOM 0 HG2 LYS A 20 28.619 23.547 18.699 1.00 0.00 H new ATOM 0 HG3 LYS A 20 28.131 25.172 19.140 1.00 0.00 H new ATOM 0 HD2 LYS A 20 28.708 24.464 21.595 1.00 0.00 H new ATOM 0 HD3 LYS A 20 29.542 23.106 20.865 1.00 0.00 H new ATOM 0 HE2 LYS A 20 30.093 26.022 20.156 1.00 0.00 H new ATOM 0 HE3 LYS A 20 31.011 25.117 21.343 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 32.116 25.149 19.220 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 31.661 23.561 19.614 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 30.771 24.438 18.464 1.00 0.00 H new ATOM 317 N CYS A 21 23.594 24.427 19.372 1.00 0.00 N ATOM 318 CA CYS A 21 22.289 23.787 19.202 1.00 0.00 C ATOM 319 C CYS A 21 22.459 22.395 18.569 1.00 0.00 C ATOM 320 O CYS A 21 23.070 22.268 17.507 1.00 0.00 O ATOM 321 CB CYS A 21 21.370 24.675 18.350 1.00 0.00 C ATOM 322 SG CYS A 21 21.001 26.315 19.026 1.00 0.00 S ATOM 0 H CYS A 21 23.832 25.084 18.629 1.00 0.00 H new ATOM 0 HA CYS A 21 21.824 23.660 20.180 1.00 0.00 H new ATOM 0 HB2 CYS A 21 21.828 24.803 17.369 1.00 0.00 H new ATOM 0 HB3 CYS A 21 20.429 24.147 18.196 1.00 0.00 H new ATOM 327 N ILE A 22 21.926 21.358 19.218 1.00 0.00 N ATOM 328 CA ILE A 22 22.025 19.954 18.796 1.00 0.00 C ATOM 329 C ILE A 22 20.608 19.366 18.785 1.00 0.00 C ATOM 330 O ILE A 22 20.036 19.126 19.850 1.00 0.00 O ATOM 331 CB ILE A 22 22.972 19.175 19.749 1.00 0.00 C ATOM 332 CG1 ILE A 22 24.367 19.814 19.963 1.00 0.00 C ATOM 333 CG2 ILE A 22 23.129 17.719 19.276 1.00 0.00 C ATOM 334 CD1 ILE A 22 25.286 19.850 18.735 1.00 0.00 C ATOM 0 H ILE A 22 21.395 21.473 20.081 1.00 0.00 H new ATOM 0 HA ILE A 22 22.452 19.875 17.796 1.00 0.00 H new ATOM 0 HB ILE A 22 22.484 19.215 20.723 1.00 0.00 H new ATOM 0 HG12 ILE A 22 24.226 20.835 20.317 1.00 0.00 H new ATOM 0 HG13 ILE A 22 24.876 19.269 20.757 1.00 0.00 H new ATOM 0 HG21 ILE A 22 23.796 17.186 19.954 1.00 0.00 H new ATOM 0 HG22 ILE A 22 22.154 17.232 19.268 1.00 0.00 H new ATOM 0 HG23 ILE A 22 23.549 17.706 18.270 1.00 0.00 H new ATOM 0 HD11 ILE A 22 26.233 20.318 19.003 1.00 0.00 H new ATOM 0 HD12 ILE A 22 25.469 18.833 18.388 1.00 0.00 H new ATOM 0 HD13 ILE A 22 24.809 20.424 17.941 1.00 0.00 H new ATOM 346 N GLY A 23 19.992 19.186 17.611 1.00 0.00 N ATOM 347 CA GLY A 23 18.596 18.726 17.510 1.00 0.00 C ATOM 348 C GLY A 23 17.604 19.667 18.211 1.00 0.00 C ATOM 349 O GLY A 23 16.687 19.206 18.896 1.00 0.00 O ATOM 0 H GLY A 23 20.440 19.352 16.710 1.00 0.00 H new ATOM 0 HA2 GLY A 23 18.323 18.637 16.458 1.00 0.00 H new ATOM 0 HA3 GLY A 23 18.514 17.730 17.946 1.00 0.00 H new ATOM 353 N GLU A 24 17.842 20.979 18.104 1.00 0.00 N ATOM 354 CA GLU A 24 17.158 22.071 18.818 1.00 0.00 C ATOM 355 C GLU A 24 17.261 22.042 20.357 1.00 0.00 C ATOM 356 O GLU A 24 16.488 22.705 21.049 1.00 0.00 O ATOM 357 CB GLU A 24 15.725 22.308 18.310 1.00 0.00 C ATOM 358 CG GLU A 24 15.667 22.503 16.783 1.00 0.00 C ATOM 359 CD GLU A 24 14.389 23.189 16.297 1.00 0.00 C ATOM 360 OE1 GLU A 24 13.439 23.394 17.090 1.00 0.00 O ATOM 361 OE2 GLU A 24 14.320 23.544 15.097 1.00 0.00 O1- ATOM 0 H GLU A 24 18.564 21.333 17.476 1.00 0.00 H new ATOM 0 HA GLU A 24 17.740 22.953 18.552 1.00 0.00 H new ATOM 0 HB2 GLU A 24 15.099 21.461 18.589 1.00 0.00 H new ATOM 0 HB3 GLU A 24 15.309 23.187 18.802 1.00 0.00 H new ATOM 0 HG2 GLU A 24 16.528 23.093 16.468 1.00 0.00 H new ATOM 0 HG3 GLU A 24 15.753 21.531 16.298 1.00 0.00 H new ATOM 368 N GLU A 25 18.227 21.319 20.926 1.00 0.00 N ATOM 369 CA GLU A 25 18.583 21.406 22.349 1.00 0.00 C ATOM 370 C GLU A 25 19.908 22.163 22.512 1.00 0.00 C ATOM 371 O GLU A 25 20.890 21.851 21.835 1.00 0.00 O ATOM 372 CB GLU A 25 18.617 19.999 22.965 1.00 0.00 C ATOM 373 CG GLU A 25 18.940 19.951 24.467 1.00 0.00 C ATOM 374 CD GLU A 25 17.783 20.425 25.359 1.00 0.00 C ATOM 375 OE1 GLU A 25 17.303 21.576 25.215 1.00 0.00 O ATOM 376 OE2 GLU A 25 17.366 19.659 26.263 1.00 0.00 O1- ATOM 0 H GLU A 25 18.793 20.647 20.408 1.00 0.00 H new ATOM 0 HA GLU A 25 17.826 21.973 22.892 1.00 0.00 H new ATOM 0 HB2 GLU A 25 17.649 19.525 22.802 1.00 0.00 H new ATOM 0 HB3 GLU A 25 19.358 19.404 22.431 1.00 0.00 H new ATOM 0 HG2 GLU A 25 19.204 18.930 24.741 1.00 0.00 H new ATOM 0 HG3 GLU A 25 19.816 20.570 24.662 1.00 0.00 H new ATOM 383 N CYS A 26 19.955 23.160 23.400 1.00 0.00 N ATOM 384 CA CYS A 26 21.199 23.843 23.735 1.00 0.00 C ATOM 385 C CYS A 26 22.093 22.946 24.608 1.00 0.00 C ATOM 386 O CYS A 26 21.663 22.453 25.660 1.00 0.00 O ATOM 387 CB CYS A 26 20.889 25.185 24.411 1.00 0.00 C ATOM 388 SG CYS A 26 22.347 26.129 24.934 1.00 0.00 S ATOM 0 H CYS A 26 19.138 23.511 23.900 1.00 0.00 H new ATOM 0 HA CYS A 26 21.755 24.051 22.821 1.00 0.00 H new ATOM 0 HB2 CYS A 26 20.306 25.796 23.722 1.00 0.00 H new ATOM 0 HB3 CYS A 26 20.262 25.000 25.283 1.00 0.00 H new ATOM 393 N LYS A 27 23.350 22.763 24.188 1.00 0.00 N ATOM 394 CA LYS A 27 24.401 22.068 24.944 1.00 0.00 C ATOM 395 C LYS A 27 25.688 22.889 24.980 1.00 0.00 C ATOM 396 O LYS A 27 25.957 23.675 24.069 1.00 0.00 O ATOM 397 CB LYS A 27 24.606 20.645 24.398 1.00 0.00 C ATOM 398 CG LYS A 27 23.410 19.749 24.761 1.00 0.00 C ATOM 399 CD LYS A 27 23.670 18.283 24.408 1.00 0.00 C ATOM 400 CE LYS A 27 22.575 17.394 25.007 1.00 0.00 C ATOM 401 NZ LYS A 27 22.793 15.966 24.685 1.00 0.00 N1+ ATOM 0 H LYS A 27 23.675 23.105 23.284 1.00 0.00 H new ATOM 0 HA LYS A 27 24.081 21.963 25.981 1.00 0.00 H new ATOM 0 HB2 LYS A 27 24.727 20.679 23.315 1.00 0.00 H new ATOM 0 HB3 LYS A 27 25.523 20.221 24.808 1.00 0.00 H new ATOM 0 HG2 LYS A 27 23.202 19.835 25.828 1.00 0.00 H new ATOM 0 HG3 LYS A 27 22.522 20.098 24.234 1.00 0.00 H new ATOM 0 HD2 LYS A 27 23.696 18.161 23.325 1.00 0.00 H new ATOM 0 HD3 LYS A 27 24.645 17.977 24.787 1.00 0.00 H new ATOM 0 HE2 LYS A 27 22.552 17.524 26.089 1.00 0.00 H new ATOM 0 HE3 LYS A 27 21.603 17.708 24.628 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 22.033 15.395 25.107 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 22.790 15.838 23.653 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 23.710 15.660 25.069 1.00 0.00 H new ATOM 415 N CYS A 28 26.474 22.696 26.039 1.00 0.00 N ATOM 416 CA CYS A 28 27.622 23.535 26.367 1.00 0.00 C ATOM 417 C CYS A 28 28.944 22.755 26.475 1.00 0.00 C ATOM 418 O CYS A 28 29.050 21.802 27.255 1.00 0.00 O ATOM 419 CB CYS A 28 27.337 24.262 27.683 1.00 0.00 C ATOM 420 SG CYS A 28 25.747 25.119 27.856 1.00 0.00 S ATOM 0 H CYS A 28 26.326 21.937 26.704 1.00 0.00 H new ATOM 0 HA CYS A 28 27.754 24.241 25.547 1.00 0.00 H new ATOM 0 HB2 CYS A 28 27.413 23.533 28.490 1.00 0.00 H new ATOM 0 HB3 CYS A 28 28.130 24.994 27.838 1.00 0.00 H new ATOM 425 N VAL A 29 29.973 23.200 25.752 1.00 0.00 N ATOM 426 CA VAL A 29 31.334 22.628 25.763 1.00 0.00 C ATOM 427 C VAL A 29 32.326 23.601 26.404 1.00 0.00 C ATOM 428 O VAL A 29 32.130 24.813 26.321 1.00 0.00 O ATOM 429 CB VAL A 29 31.781 22.209 24.345 1.00 0.00 C ATOM 430 CG1 VAL A 29 30.835 21.147 23.769 1.00 0.00 C ATOM 431 CG2 VAL A 29 31.879 23.383 23.363 1.00 0.00 C ATOM 0 H VAL A 29 29.886 23.995 25.119 1.00 0.00 H new ATOM 0 HA VAL A 29 31.315 21.724 26.372 1.00 0.00 H new ATOM 0 HB VAL A 29 32.784 21.798 24.461 1.00 0.00 H new ATOM 0 HG11 VAL A 29 31.168 20.866 22.770 1.00 0.00 H new ATOM 0 HG12 VAL A 29 30.839 20.268 24.413 1.00 0.00 H new ATOM 0 HG13 VAL A 29 29.824 21.551 23.714 1.00 0.00 H new ATOM 0 HG21 VAL A 29 32.198 23.016 22.388 1.00 0.00 H new ATOM 0 HG22 VAL A 29 30.904 23.862 23.270 1.00 0.00 H new ATOM 0 HG23 VAL A 29 32.605 24.107 23.733 1.00 0.00 H new ATOM 441 N TYR A 30 33.393 23.114 27.044 1.00 0.00 N ATOM 442 CA TYR A 30 34.393 23.999 27.669 1.00 0.00 C ATOM 443 C TYR A 30 35.133 24.874 26.645 1.00 0.00 C ATOM 444 O TYR A 30 35.414 26.039 26.935 1.00 0.00 O ATOM 445 CB TYR A 30 35.394 23.175 28.496 1.00 0.00 C ATOM 446 CG TYR A 30 34.807 22.590 29.767 1.00 0.00 C ATOM 447 CD1 TYR A 30 34.659 23.408 30.907 1.00 0.00 C ATOM 448 CD2 TYR A 30 34.413 21.239 29.815 1.00 0.00 C ATOM 449 CE1 TYR A 30 34.093 22.883 32.086 1.00 0.00 C ATOM 450 CE2 TYR A 30 33.860 20.707 30.997 1.00 0.00 C ATOM 451 CZ TYR A 30 33.691 21.532 32.129 1.00 0.00 C ATOM 452 OH TYR A 30 33.158 21.018 33.265 1.00 0.00 O ATOM 0 H TYR A 30 33.590 22.118 27.145 1.00 0.00 H new ATOM 0 HA TYR A 30 33.850 24.676 28.329 1.00 0.00 H new ATOM 0 HB2 TYR A 30 35.779 22.364 27.879 1.00 0.00 H new ATOM 0 HB3 TYR A 30 36.242 23.808 28.757 1.00 0.00 H new ATOM 0 HD1 TYR A 30 34.980 24.439 30.876 1.00 0.00 H new ATOM 0 HD2 TYR A 30 34.535 20.610 28.945 1.00 0.00 H new ATOM 0 HE1 TYR A 30 33.968 23.513 32.954 1.00 0.00 H new ATOM 0 HE2 TYR A 30 33.566 19.669 31.036 1.00 0.00 H new ATOM 0 HH TYR A 30 32.934 20.074 33.124 1.00 0.00 H new ATOM 462 N ASN A 31 35.446 24.312 25.471 1.00 0.00 N ATOM 463 CA ASN A 31 36.154 24.946 24.345 1.00 0.00 C ATOM 464 C ASN A 31 36.144 24.056 23.096 1.00 0.00 C ATOM 465 O ASN A 31 36.246 22.817 23.256 1.00 0.00 O ATOM 466 CB ASN A 31 37.604 25.298 24.765 1.00 0.00 C ATOM 467 CG ASN A 31 38.295 24.281 25.660 1.00 0.00 C ATOM 468 OD1 ASN A 31 38.795 24.615 26.730 1.00 0.00 O ATOM 469 ND2 ASN A 31 38.292 23.028 25.274 1.00 0.00 N ATOM 470 OXT ASN A 31 36.120 24.620 21.978 1.00 0.00 O1- ATOM 0 H ASN A 31 35.198 23.344 25.266 1.00 0.00 H new ATOM 0 HA ASN A 31 35.628 25.865 24.086 1.00 0.00 H new ATOM 0 HB2 ASN A 31 38.203 25.428 23.863 1.00 0.00 H new ATOM 0 HB3 ASN A 31 37.591 26.259 25.280 1.00 0.00 H new ATOM 0 HD21 ASN A 31 38.710 22.311 25.867 1.00 0.00 H new ATOM 0 HD22 ASN A 31 37.871 22.770 24.381 1.00 0.00 H new