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) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot -60:sc= 1.29 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 22.833 20.060 22.786 1.00 0.00 N ATOM 34 CA CYS A 3 23.827 20.978 23.353 1.00 0.00 C ATOM 35 C CYS A 3 23.200 22.369 23.596 1.00 0.00 C ATOM 36 O CYS A 3 22.498 22.910 22.737 1.00 0.00 O ATOM 37 CB CYS A 3 25.092 21.019 22.476 1.00 0.00 C ATOM 38 SG CYS A 3 24.908 21.621 20.771 1.00 0.00 S ATOM 0 HA CYS A 3 24.147 20.610 24.328 1.00 0.00 H new ATOM 0 HB2 CYS A 3 25.829 21.646 22.977 1.00 0.00 H new ATOM 0 HB3 CYS A 3 25.506 20.012 22.435 1.00 0.00 H new ATOM 43 N ASN A 4 23.427 22.950 24.776 1.00 0.00 N ATOM 44 CA ASN A 4 22.799 24.198 25.233 1.00 0.00 C ATOM 45 C ASN A 4 23.524 25.443 24.684 1.00 0.00 C ATOM 46 O ASN A 4 24.068 26.253 25.440 1.00 0.00 O ATOM 47 CB ASN A 4 22.700 24.193 26.772 1.00 0.00 C ATOM 48 CG ASN A 4 21.890 23.034 27.323 1.00 0.00 C ATOM 49 OD1 ASN A 4 22.429 22.055 27.812 1.00 0.00 O ATOM 50 ND2 ASN A 4 20.581 23.095 27.270 1.00 0.00 N ATOM 0 H ASN A 4 24.071 22.556 25.462 1.00 0.00 H new ATOM 0 HA ASN A 4 21.787 24.252 24.831 1.00 0.00 H new ATOM 0 HB2 ASN A 4 23.705 24.156 27.193 1.00 0.00 H new ATOM 0 HB3 ASN A 4 22.251 25.129 27.102 1.00 0.00 H new ATOM 0 HD21 ASN A 4 20.019 22.326 27.637 1.00 0.00 H new ATOM 0 HD22 ASN A 4 20.125 23.911 26.862 1.00 0.00 H new ATOM 57 N LEU A 5 23.563 25.589 23.356 1.00 0.00 N ATOM 58 CA LEU A 5 24.332 26.611 22.642 1.00 0.00 C ATOM 59 C LEU A 5 24.095 28.037 23.166 1.00 0.00 C ATOM 60 O LEU A 5 25.058 28.778 23.333 1.00 0.00 O ATOM 61 CB LEU A 5 24.014 26.506 21.141 1.00 0.00 C ATOM 62 CG LEU A 5 24.720 27.557 20.260 1.00 0.00 C ATOM 63 CD1 LEU A 5 26.244 27.435 20.313 1.00 0.00 C ATOM 64 CD2 LEU A 5 24.272 27.377 18.815 1.00 0.00 C ATOM 0 H LEU A 5 23.042 24.977 22.728 1.00 0.00 H new ATOM 0 HA LEU A 5 25.390 26.418 22.819 1.00 0.00 H new ATOM 0 HB2 LEU A 5 24.294 25.512 20.792 1.00 0.00 H new ATOM 0 HB3 LEU A 5 22.937 26.600 21.004 1.00 0.00 H new ATOM 0 HG LEU A 5 24.447 28.540 20.643 1.00 0.00 H new ATOM 0 HD11 LEU A 5 26.692 28.197 19.676 1.00 0.00 H new ATOM 0 HD12 LEU A 5 26.585 27.573 21.339 1.00 0.00 H new ATOM 0 HD13 LEU A 5 26.542 26.447 19.962 1.00 0.00 H new ATOM 0 HD21 LEU A 5 24.767 28.117 18.186 1.00 0.00 H new ATOM 0 HD22 LEU A 5 24.536 26.376 18.474 1.00 0.00 H new ATOM 0 HD23 LEU A 5 23.192 27.510 18.750 1.00 0.00 H new ATOM 76 N ARG A 6 22.857 28.427 23.488 1.00 0.00 N ATOM 77 CA ARG A 6 22.540 29.781 23.979 1.00 0.00 C ATOM 78 C ARG A 6 23.183 30.088 25.338 1.00 0.00 C ATOM 79 O ARG A 6 23.661 31.204 25.554 1.00 0.00 O ATOM 80 CB ARG A 6 21.014 29.997 23.933 1.00 0.00 C ATOM 81 CG ARG A 6 20.206 29.396 25.094 1.00 0.00 C ATOM 82 CD ARG A 6 20.087 30.371 26.274 1.00 0.00 C ATOM 83 NE ARG A 6 20.008 29.651 27.551 1.00 0.00 N ATOM 84 CZ ARG A 6 19.983 30.191 28.750 1.00 0.00 C ATOM 85 NH1 ARG A 6 20.029 31.474 28.949 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 19.923 29.447 29.810 1.00 0.00 N ATOM 0 H ARG A 6 22.043 27.816 23.417 1.00 0.00 H new ATOM 0 HA ARG A 6 22.993 30.516 23.314 1.00 0.00 H new ATOM 0 HB2 ARG A 6 20.821 31.069 23.901 1.00 0.00 H new ATOM 0 HB3 ARG A 6 20.637 29.577 23.000 1.00 0.00 H new ATOM 0 HG2 ARG A 6 19.210 29.128 24.742 1.00 0.00 H new ATOM 0 HG3 ARG A 6 20.683 28.476 25.430 1.00 0.00 H new ATOM 0 HD2 ARG A 6 20.947 31.041 26.284 1.00 0.00 H new ATOM 0 HD3 ARG A 6 19.200 30.992 26.148 1.00 0.00 H new ATOM 0 HE ARG A 6 19.969 28.633 27.504 1.00 0.00 H new ATOM 0 HH11 ARG A 6 20.087 32.111 28.155 1.00 0.00 H new ATOM 0 HH12 ARG A 6 20.007 31.844 29.899 1.00 0.00 H new ATOM 0 HH21 ARG A 6 19.895 28.431 29.719 1.00 0.00 H new ATOM 0 HH22 ARG A 6 19.904 29.877 30.735 1.00 0.00 H new ATOM 100 N ARG A 7 23.232 29.097 26.237 1.00 0.00 N ATOM 101 CA ARG A 7 23.904 29.176 27.547 1.00 0.00 C ATOM 102 C ARG A 7 25.418 29.055 27.409 1.00 0.00 C ATOM 103 O ARG A 7 26.155 29.775 28.066 1.00 0.00 O ATOM 104 CB ARG A 7 23.351 28.083 28.475 1.00 0.00 C ATOM 105 CG ARG A 7 23.880 28.222 29.914 1.00 0.00 C ATOM 106 CD ARG A 7 23.243 27.182 30.841 1.00 0.00 C ATOM 107 NE ARG A 7 23.666 25.812 30.499 1.00 0.00 N ATOM 108 CZ ARG A 7 22.944 24.711 30.542 1.00 0.00 C ATOM 109 NH1 ARG A 7 21.673 24.697 30.829 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 23.544 23.592 30.274 1.00 0.00 N ATOM 0 H ARG A 7 22.794 28.191 26.072 1.00 0.00 H new ATOM 0 HA ARG A 7 23.699 30.154 27.982 1.00 0.00 H new ATOM 0 HB2 ARG A 7 22.262 28.132 28.483 1.00 0.00 H new ATOM 0 HB3 ARG A 7 23.623 27.103 28.082 1.00 0.00 H new ATOM 0 HG2 ARG A 7 24.963 28.103 29.919 1.00 0.00 H new ATOM 0 HG3 ARG A 7 23.668 29.224 30.287 1.00 0.00 H new ATOM 0 HD2 ARG A 7 23.516 27.400 31.874 1.00 0.00 H new ATOM 0 HD3 ARG A 7 22.157 27.254 30.776 1.00 0.00 H new ATOM 0 HE ARG A 7 24.633 25.704 30.193 1.00 0.00 H new ATOM 0 HH11 ARG A 7 21.187 25.570 31.035 1.00 0.00 H new ATOM 0 HH12 ARG A 7 21.164 23.813 30.847 1.00 0.00 H new ATOM 0 HH21 ARG A 7 24.537 23.589 30.042 1.00 0.00 H new ATOM 0 HH22 ARG A 7 23.022 22.716 30.296 1.00 0.00 H new ATOM 124 N CYS A 8 25.888 28.205 26.508 1.00 0.00 N ATOM 125 CA CYS A 8 27.294 28.100 26.134 1.00 0.00 C ATOM 126 C CYS A 8 27.829 29.416 25.569 1.00 0.00 C ATOM 127 O CYS A 8 28.863 29.882 26.023 1.00 0.00 O ATOM 128 CB CYS A 8 27.376 26.946 25.136 1.00 0.00 C ATOM 129 SG CYS A 8 28.964 26.582 24.362 1.00 0.00 S ATOM 0 H CYS A 8 25.289 27.552 26.003 1.00 0.00 H new ATOM 0 HA CYS A 8 27.926 27.900 26.999 1.00 0.00 H new ATOM 0 HB2 CYS A 8 27.043 26.043 25.647 1.00 0.00 H new ATOM 0 HB3 CYS A 8 26.658 27.146 24.340 1.00 0.00 H new ATOM 134 N GLU A 9 27.096 30.109 24.698 1.00 0.00 N ATOM 135 CA GLU A 9 27.503 31.436 24.231 1.00 0.00 C ATOM 136 C GLU A 9 27.700 32.426 25.394 1.00 0.00 C ATOM 137 O GLU A 9 28.726 33.103 25.414 1.00 0.00 O ATOM 138 CB GLU A 9 26.504 31.993 23.204 1.00 0.00 C ATOM 139 CG GLU A 9 26.721 31.404 21.800 1.00 0.00 C ATOM 140 CD GLU A 9 25.918 32.137 20.716 1.00 0.00 C ATOM 141 OE1 GLU A 9 24.846 32.731 20.986 1.00 0.00 O ATOM 142 OE2 GLU A 9 26.337 32.124 19.534 1.00 0.00 O1- ATOM 0 H GLU A 9 26.218 29.775 24.301 1.00 0.00 H new ATOM 0 HA GLU A 9 28.469 31.316 23.741 1.00 0.00 H new ATOM 0 HB2 GLU A 9 25.488 31.776 23.534 1.00 0.00 H new ATOM 0 HB3 GLU A 9 26.599 33.078 23.159 1.00 0.00 H new ATOM 0 HG2 GLU A 9 27.782 31.448 21.552 1.00 0.00 H new ATOM 0 HG3 GLU A 9 26.439 30.351 21.805 1.00 0.00 H new ATOM 149 N LEU A 10 26.804 32.476 26.393 1.00 0.00 N ATOM 150 CA LEU A 10 26.908 33.422 27.524 1.00 0.00 C ATOM 151 C LEU A 10 27.899 32.969 28.619 1.00 0.00 C ATOM 152 O LEU A 10 28.536 33.806 29.265 1.00 0.00 O ATOM 153 CB LEU A 10 25.502 33.789 28.055 1.00 0.00 C ATOM 154 CG LEU A 10 24.850 32.844 29.086 1.00 0.00 C ATOM 155 CD1 LEU A 10 25.198 33.210 30.533 1.00 0.00 C ATOM 156 CD2 LEU A 10 23.326 32.887 28.966 1.00 0.00 C ATOM 0 H LEU A 10 25.988 31.865 26.443 1.00 0.00 H new ATOM 0 HA LEU A 10 27.354 34.341 27.145 1.00 0.00 H new ATOM 0 HB2 LEU A 10 25.562 34.781 28.502 1.00 0.00 H new ATOM 0 HB3 LEU A 10 24.831 33.865 27.200 1.00 0.00 H new ATOM 0 HG LEU A 10 25.242 31.851 28.863 1.00 0.00 H new ATOM 0 HD11 LEU A 10 24.711 32.510 31.212 1.00 0.00 H new ATOM 0 HD12 LEU A 10 26.278 33.158 30.672 1.00 0.00 H new ATOM 0 HD13 LEU A 10 24.853 34.222 30.745 1.00 0.00 H new ATOM 0 HD21 LEU A 10 22.884 32.214 29.701 1.00 0.00 H new ATOM 0 HD22 LEU A 10 22.975 33.903 29.147 1.00 0.00 H new ATOM 0 HD23 LEU A 10 23.031 32.574 27.964 1.00 0.00 H new ATOM 168 N SER A 11 28.084 31.658 28.787 1.00 0.00 N ATOM 169 CA SER A 11 29.088 31.060 29.673 1.00 0.00 C ATOM 170 C SER A 11 30.490 31.265 29.098 1.00 0.00 C ATOM 171 O SER A 11 31.360 31.827 29.762 1.00 0.00 O ATOM 172 CB SER A 11 28.794 29.569 29.877 1.00 0.00 C ATOM 173 OG SER A 11 29.779 28.972 30.698 1.00 0.00 O ATOM 0 H SER A 11 27.523 30.961 28.296 1.00 0.00 H new ATOM 0 HA SER A 11 29.042 31.553 30.644 1.00 0.00 H new ATOM 0 HB2 SER A 11 27.811 29.446 30.332 1.00 0.00 H new ATOM 0 HB3 SER A 11 28.764 29.064 28.912 1.00 0.00 H new ATOM 0 HG SER A 11 29.573 28.021 30.818 1.00 0.00 H new ATOM 179 N CYS A 12 30.692 30.956 27.816 1.00 0.00 N ATOM 180 CA CYS A 12 31.946 31.225 27.115 1.00 0.00 C ATOM 181 C CYS A 12 32.195 32.737 26.977 1.00 0.00 C ATOM 182 O CYS A 12 33.346 33.169 27.027 1.00 0.00 O ATOM 183 CB CYS A 12 31.945 30.530 25.747 1.00 0.00 C ATOM 184 SG CYS A 12 31.668 28.735 25.749 1.00 0.00 S ATOM 0 H CYS A 12 29.985 30.509 27.232 1.00 0.00 H new ATOM 0 HA CYS A 12 32.767 30.818 27.706 1.00 0.00 H new ATOM 0 HB2 CYS A 12 31.175 30.993 25.130 1.00 0.00 H new ATOM 0 HB3 CYS A 12 32.902 30.727 25.264 1.00 0.00 H new ATOM 189 N ARG A 13 31.136 33.564 26.925 1.00 0.00 N ATOM 190 CA ARG A 13 31.250 35.041 26.967 1.00 0.00 C ATOM 191 C ARG A 13 31.875 35.509 28.278 1.00 0.00 C ATOM 192 O ARG A 13 32.664 36.453 28.262 1.00 0.00 O ATOM 193 CB ARG A 13 29.878 35.706 26.739 1.00 0.00 C ATOM 194 CG ARG A 13 29.896 37.243 26.681 1.00 0.00 C ATOM 195 CD ARG A 13 28.482 37.846 26.600 1.00 0.00 C ATOM 196 NE ARG A 13 27.790 37.395 25.383 1.00 0.00 N ATOM 197 CZ ARG A 13 26.599 36.842 25.276 1.00 0.00 C ATOM 198 NH1 ARG A 13 25.711 36.865 26.224 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 26.310 36.226 24.172 1.00 0.00 N ATOM 0 H ARG A 13 30.174 33.232 26.853 1.00 0.00 H new ATOM 0 HA ARG A 13 31.911 35.348 26.157 1.00 0.00 H new ATOM 0 HB2 ARG A 13 29.460 35.328 25.806 1.00 0.00 H new ATOM 0 HB3 ARG A 13 29.205 35.397 27.539 1.00 0.00 H new ATOM 0 HG2 ARG A 13 30.403 37.631 27.565 1.00 0.00 H new ATOM 0 HG3 ARG A 13 30.475 37.564 25.815 1.00 0.00 H new ATOM 0 HD2 ARG A 13 27.907 37.555 27.479 1.00 0.00 H new ATOM 0 HD3 ARG A 13 28.545 38.934 26.606 1.00 0.00 H new ATOM 0 HE ARG A 13 28.298 37.528 24.509 1.00 0.00 H new ATOM 0 HH11 ARG A 13 25.921 37.329 27.108 1.00 0.00 H new ATOM 0 HH12 ARG A 13 24.804 36.419 26.084 1.00 0.00 H new ATOM 0 HH21 ARG A 13 26.996 36.180 23.419 1.00 0.00 H new ATOM 0 HH22 ARG A 13 25.396 35.787 24.057 1.00 0.00 H new ATOM 213 N SER A 14 31.611 34.825 29.397 1.00 0.00 N ATOM 214 CA SER A 14 32.265 35.135 30.678 1.00 0.00 C ATOM 215 C SER A 14 33.794 34.944 30.635 1.00 0.00 C ATOM 216 O SER A 14 34.521 35.606 31.380 1.00 0.00 O ATOM 217 CB SER A 14 31.647 34.337 31.837 1.00 0.00 C ATOM 218 OG SER A 14 32.172 33.024 31.911 1.00 0.00 O ATOM 0 H SER A 14 30.948 34.051 29.444 1.00 0.00 H new ATOM 0 HA SER A 14 32.085 36.195 30.857 1.00 0.00 H new ATOM 0 HB2 SER A 14 31.834 34.857 32.777 1.00 0.00 H new ATOM 0 HB3 SER A 14 30.566 34.289 31.709 1.00 0.00 H new ATOM 0 HG SER A 14 31.978 32.547 31.078 1.00 0.00 H new ATOM 224 N LEU A 15 34.274 34.093 29.718 1.00 0.00 N ATOM 225 CA LEU A 15 35.678 33.760 29.431 1.00 0.00 C ATOM 226 C LEU A 15 36.253 34.517 28.210 1.00 0.00 C ATOM 227 O LEU A 15 37.407 34.296 27.831 1.00 0.00 O ATOM 228 CB LEU A 15 35.770 32.238 29.181 1.00 0.00 C ATOM 229 CG LEU A 15 35.119 31.322 30.233 1.00 0.00 C ATOM 230 CD1 LEU A 15 35.121 29.885 29.716 1.00 0.00 C ATOM 231 CD2 LEU A 15 35.850 31.392 31.572 1.00 0.00 C ATOM 0 H LEU A 15 33.640 33.577 29.108 1.00 0.00 H new ATOM 0 HA LEU A 15 36.273 34.067 30.291 1.00 0.00 H new ATOM 0 HB2 LEU A 15 35.313 32.024 28.215 1.00 0.00 H new ATOM 0 HB3 LEU A 15 36.823 31.970 29.102 1.00 0.00 H new ATOM 0 HG LEU A 15 34.096 31.662 30.397 1.00 0.00 H new ATOM 0 HD11 LEU A 15 34.661 29.231 30.457 1.00 0.00 H new ATOM 0 HD12 LEU A 15 34.556 29.832 28.785 1.00 0.00 H new ATOM 0 HD13 LEU A 15 36.147 29.564 29.536 1.00 0.00 H new ATOM 0 HD21 LEU A 15 35.361 30.732 32.288 1.00 0.00 H new ATOM 0 HD22 LEU A 15 36.885 31.079 31.438 1.00 0.00 H new ATOM 0 HD23 LEU A 15 35.826 32.415 31.946 1.00 0.00 H new ATOM 243 N GLY A 16 35.447 35.353 27.542 1.00 0.00 N ATOM 244 CA GLY A 16 35.787 36.022 26.279 1.00 0.00 C ATOM 245 C GLY A 16 35.887 35.099 25.051 1.00 0.00 C ATOM 246 O GLY A 16 36.440 35.515 24.032 1.00 0.00 O ATOM 0 H GLY A 16 34.513 35.590 27.875 1.00 0.00 H new ATOM 0 HA2 GLY A 16 35.036 36.786 26.078 1.00 0.00 H new ATOM 0 HA3 GLY A 16 36.740 36.537 26.405 1.00 0.00 H new ATOM 250 N LEU A 17 35.402 33.855 25.135 1.00 0.00 N ATOM 251 CA LEU A 17 35.459 32.848 24.065 1.00 0.00 C ATOM 252 C LEU A 17 34.133 32.712 23.303 1.00 0.00 C ATOM 253 O LEU A 17 33.054 33.018 23.821 1.00 0.00 O ATOM 254 CB LEU A 17 35.893 31.482 24.638 1.00 0.00 C ATOM 255 CG LEU A 17 37.262 31.448 25.338 1.00 0.00 C ATOM 256 CD1 LEU A 17 37.698 30.016 25.643 1.00 0.00 C ATOM 257 CD2 LEU A 17 38.385 32.103 24.528 1.00 0.00 C ATOM 0 H LEU A 17 34.943 33.508 25.977 1.00 0.00 H new ATOM 0 HA LEU A 17 36.201 33.193 23.345 1.00 0.00 H new ATOM 0 HB2 LEU A 17 35.136 31.151 25.349 1.00 0.00 H new ATOM 0 HB3 LEU A 17 35.905 30.757 23.825 1.00 0.00 H new ATOM 0 HG LEU A 17 37.112 32.018 26.255 1.00 0.00 H new ATOM 0 HD11 LEU A 17 38.669 30.029 26.137 1.00 0.00 H new ATOM 0 HD12 LEU A 17 36.964 29.544 26.296 1.00 0.00 H new ATOM 0 HD13 LEU A 17 37.772 29.452 24.713 1.00 0.00 H new ATOM 0 HD21 LEU A 17 39.320 32.041 25.085 1.00 0.00 H new ATOM 0 HD22 LEU A 17 38.496 31.586 23.575 1.00 0.00 H new ATOM 0 HD23 LEU A 17 38.140 33.149 24.346 1.00 0.00 H new ATOM 269 N LEU A 18 34.218 32.191 22.080 1.00 0.00 N ATOM 270 CA LEU A 18 33.064 31.787 21.281 1.00 0.00 C ATOM 271 C LEU A 18 32.456 30.486 21.828 1.00 0.00 C ATOM 272 O LEU A 18 33.178 29.510 22.037 1.00 0.00 O ATOM 273 CB LEU A 18 33.522 31.607 19.818 1.00 0.00 C ATOM 274 CG LEU A 18 32.447 31.073 18.853 1.00 0.00 C ATOM 275 CD1 LEU A 18 31.236 31.999 18.728 1.00 0.00 C ATOM 276 CD2 LEU A 18 33.051 30.887 17.460 1.00 0.00 C ATOM 0 H LEU A 18 35.109 32.035 21.608 1.00 0.00 H new ATOM 0 HA LEU A 18 32.292 32.554 21.331 1.00 0.00 H new ATOM 0 HB2 LEU A 18 33.877 32.568 19.445 1.00 0.00 H new ATOM 0 HB3 LEU A 18 34.372 30.925 19.802 1.00 0.00 H new ATOM 0 HG LEU A 18 32.104 30.126 19.270 1.00 0.00 H new ATOM 0 HD11 LEU A 18 30.516 31.565 18.034 1.00 0.00 H new ATOM 0 HD12 LEU A 18 30.769 32.121 19.705 1.00 0.00 H new ATOM 0 HD13 LEU A 18 31.558 32.971 18.356 1.00 0.00 H new ATOM 0 HD21 LEU A 18 32.288 30.509 16.780 1.00 0.00 H new ATOM 0 HD22 LEU A 18 33.422 31.844 17.093 1.00 0.00 H new ATOM 0 HD23 LEU A 18 33.875 30.175 17.513 1.00 0.00 H new ATOM 288 N GLY A 19 31.137 30.471 22.025 1.00 0.00 N ATOM 289 CA GLY A 19 30.369 29.252 22.279 1.00 0.00 C ATOM 290 C GLY A 19 29.993 28.587 20.952 1.00 0.00 C ATOM 291 O GLY A 19 29.320 29.203 20.118 1.00 0.00 O ATOM 0 H GLY A 19 30.565 31.316 22.012 1.00 0.00 H new ATOM 0 HA2 GLY A 19 30.954 28.563 22.888 1.00 0.00 H new ATOM 0 HA3 GLY A 19 29.468 29.490 22.844 1.00 0.00 H new ATOM 295 N LYS A 20 30.443 27.347 20.744 1.00 0.00 N ATOM 296 CA LYS A 20 30.327 26.590 19.492 1.00 0.00 C ATOM 297 C LYS A 20 30.095 25.100 19.753 1.00 0.00 C ATOM 298 O LYS A 20 30.748 24.529 20.626 1.00 0.00 O ATOM 299 CB LYS A 20 31.625 26.826 18.690 1.00 0.00 C ATOM 300 CG LYS A 20 31.512 26.387 17.228 1.00 0.00 C ATOM 301 CD LYS A 20 30.634 27.364 16.436 1.00 0.00 C ATOM 302 CE LYS A 20 29.872 26.601 15.356 1.00 0.00 C ATOM 303 NZ LYS A 20 29.009 27.510 14.572 1.00 0.00 N1+ ATOM 0 H LYS A 20 30.919 26.819 21.475 1.00 0.00 H new ATOM 0 HA LYS A 20 29.462 26.933 18.924 1.00 0.00 H new ATOM 0 HB2 LYS A 20 31.881 27.885 18.727 1.00 0.00 H new ATOM 0 HB3 LYS A 20 32.443 26.283 19.165 1.00 0.00 H new ATOM 0 HG2 LYS A 20 32.505 26.337 16.780 1.00 0.00 H new ATOM 0 HG3 LYS A 20 31.088 25.384 17.176 1.00 0.00 H new ATOM 0 HD2 LYS A 20 29.934 27.865 17.105 1.00 0.00 H new ATOM 0 HD3 LYS A 20 31.252 28.139 15.982 1.00 0.00 H new ATOM 0 HE2 LYS A 20 30.578 26.102 14.692 1.00 0.00 H new ATOM 0 HE3 LYS A 20 29.263 25.823 15.817 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 28.502 26.966 13.845 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 28.321 27.967 15.204 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 29.595 28.237 14.115 1.00 0.00 H new ATOM 317 N CYS A 21 29.210 24.456 18.991 1.00 0.00 N ATOM 318 CA CYS A 21 28.853 23.042 19.143 1.00 0.00 C ATOM 319 C CYS A 21 29.210 22.194 17.900 1.00 0.00 C ATOM 320 O CYS A 21 28.834 22.523 16.772 1.00 0.00 O ATOM 321 CB CYS A 21 27.369 22.968 19.532 1.00 0.00 C ATOM 322 SG CYS A 21 26.737 21.311 19.905 1.00 0.00 S ATOM 0 H CYS A 21 28.708 24.914 18.231 1.00 0.00 H new ATOM 0 HA CYS A 21 29.451 22.595 19.938 1.00 0.00 H new ATOM 0 HB2 CYS A 21 27.209 23.603 20.403 1.00 0.00 H new ATOM 0 HB3 CYS A 21 26.778 23.388 18.718 1.00 0.00 H new ATOM 327 N ILE A 22 29.940 21.090 18.098 1.00 0.00 N ATOM 328 CA ILE A 22 30.241 20.079 17.059 1.00 0.00 C ATOM 329 C ILE A 22 29.141 19.007 16.962 1.00 0.00 C ATOM 330 O ILE A 22 28.725 18.671 15.854 1.00 0.00 O ATOM 331 CB ILE A 22 31.632 19.443 17.309 1.00 0.00 C ATOM 332 CG1 ILE A 22 32.783 20.452 17.086 1.00 0.00 C ATOM 333 CG2 ILE A 22 31.879 18.168 16.478 1.00 0.00 C ATOM 334 CD1 ILE A 22 33.063 20.835 15.624 1.00 0.00 C ATOM 0 H ILE A 22 30.351 20.863 19.004 1.00 0.00 H new ATOM 0 HA ILE A 22 30.266 20.589 16.096 1.00 0.00 H new ATOM 0 HB ILE A 22 31.624 19.150 18.359 1.00 0.00 H new ATOM 0 HG12 ILE A 22 32.557 21.361 17.643 1.00 0.00 H new ATOM 0 HG13 ILE A 22 33.695 20.035 17.513 1.00 0.00 H new ATOM 0 HG21 ILE A 22 32.871 17.775 16.701 1.00 0.00 H new ATOM 0 HG22 ILE A 22 31.127 17.420 16.728 1.00 0.00 H new ATOM 0 HG23 ILE A 22 31.814 18.407 15.417 1.00 0.00 H new ATOM 0 HD11 ILE A 22 33.888 21.546 15.586 1.00 0.00 H new ATOM 0 HD12 ILE A 22 33.328 19.942 15.058 1.00 0.00 H new ATOM 0 HD13 ILE A 22 32.172 21.289 15.190 1.00 0.00 H new ATOM 346 N GLY A 23 28.663 18.484 18.097 1.00 0.00 N ATOM 347 CA GLY A 23 27.679 17.396 18.150 1.00 0.00 C ATOM 348 C GLY A 23 26.879 17.384 19.453 1.00 0.00 C ATOM 349 O GLY A 23 25.945 18.169 19.619 1.00 0.00 O ATOM 0 H GLY A 23 28.953 18.810 19.019 1.00 0.00 H new ATOM 0 HA2 GLY A 23 26.993 17.491 17.309 1.00 0.00 H new ATOM 0 HA3 GLY A 23 28.193 16.442 18.036 1.00 0.00 H new ATOM 353 N GLU A 24 27.236 16.500 20.388 1.00 0.00 N ATOM 354 CA GLU A 24 26.500 16.326 21.656 1.00 0.00 C ATOM 355 C GLU A 24 26.904 17.321 22.766 1.00 0.00 C ATOM 356 O GLU A 24 26.333 17.303 23.861 1.00 0.00 O ATOM 357 CB GLU A 24 26.609 14.862 22.118 1.00 0.00 C ATOM 358 CG GLU A 24 27.971 14.478 22.705 1.00 0.00 C ATOM 359 CD GLU A 24 27.986 13.018 23.165 1.00 0.00 C ATOM 360 OE1 GLU A 24 27.913 12.780 24.399 1.00 0.00 O ATOM 361 OE2 GLU A 24 28.076 12.093 22.319 1.00 0.00 O1- ATOM 0 H GLU A 24 28.042 15.882 20.293 1.00 0.00 H new ATOM 0 HA GLU A 24 25.455 16.564 21.455 1.00 0.00 H new ATOM 0 HB2 GLU A 24 25.839 14.673 22.866 1.00 0.00 H new ATOM 0 HB3 GLU A 24 26.397 14.211 21.270 1.00 0.00 H new ATOM 0 HG2 GLU A 24 28.749 14.634 21.957 1.00 0.00 H new ATOM 0 HG3 GLU A 24 28.203 15.129 23.547 1.00 0.00 H new ATOM 368 N GLU A 25 27.897 18.183 22.522 1.00 0.00 N ATOM 369 CA GLU A 25 28.402 19.151 23.505 1.00 0.00 C ATOM 370 C GLU A 25 28.861 20.475 22.879 1.00 0.00 C ATOM 371 O GLU A 25 29.518 20.478 21.832 1.00 0.00 O ATOM 372 CB GLU A 25 29.561 18.526 24.307 1.00 0.00 C ATOM 373 CG GLU A 25 29.951 19.350 25.542 1.00 0.00 C ATOM 374 CD GLU A 25 28.733 19.621 26.431 1.00 0.00 C ATOM 375 OE1 GLU A 25 28.306 18.690 27.152 1.00 0.00 O ATOM 376 OE2 GLU A 25 28.151 20.727 26.353 1.00 0.00 O1- ATOM 0 H GLU A 25 28.380 18.230 21.625 1.00 0.00 H new ATOM 0 HA GLU A 25 27.566 19.389 24.163 1.00 0.00 H new ATOM 0 HB2 GLU A 25 29.277 17.522 24.622 1.00 0.00 H new ATOM 0 HB3 GLU A 25 30.430 18.422 23.657 1.00 0.00 H new ATOM 0 HG2 GLU A 25 30.711 18.817 26.113 1.00 0.00 H new ATOM 0 HG3 GLU A 25 30.393 20.295 25.228 1.00 0.00 H new ATOM 383 N CYS A 26 28.579 21.592 23.555 1.00 0.00 N ATOM 384 CA CYS A 26 29.061 22.919 23.184 1.00 0.00 C ATOM 385 C CYS A 26 30.305 23.311 23.998 1.00 0.00 C ATOM 386 O CYS A 26 30.311 23.218 25.228 1.00 0.00 O ATOM 387 CB CYS A 26 27.917 23.923 23.325 1.00 0.00 C ATOM 388 SG CYS A 26 28.315 25.580 22.718 1.00 0.00 S ATOM 0 H CYS A 26 27.997 21.596 24.393 1.00 0.00 H new ATOM 0 HA CYS A 26 29.382 22.916 22.142 1.00 0.00 H new ATOM 0 HB2 CYS A 26 27.049 23.548 22.784 1.00 0.00 H new ATOM 0 HB3 CYS A 26 27.633 23.990 24.375 1.00 0.00 H new ATOM 393 N LYS A 27 31.364 23.736 23.306 1.00 0.00 N ATOM 394 CA LYS A 27 32.677 24.087 23.859 1.00 0.00 C ATOM 395 C LYS A 27 32.986 25.584 23.710 1.00 0.00 C ATOM 396 O LYS A 27 32.397 26.274 22.875 1.00 0.00 O ATOM 397 CB LYS A 27 33.741 23.212 23.171 1.00 0.00 C ATOM 398 CG LYS A 27 33.646 21.720 23.515 1.00 0.00 C ATOM 399 CD LYS A 27 34.179 21.422 24.926 1.00 0.00 C ATOM 400 CE LYS A 27 33.224 20.488 25.655 1.00 0.00 C ATOM 401 NZ LYS A 27 33.815 19.901 26.886 1.00 0.00 N1+ ATOM 0 H LYS A 27 31.329 23.851 22.293 1.00 0.00 H new ATOM 0 HA LYS A 27 32.680 23.892 24.931 1.00 0.00 H new ATOM 0 HB2 LYS A 27 33.650 23.331 22.091 1.00 0.00 H new ATOM 0 HB3 LYS A 27 34.730 23.576 23.450 1.00 0.00 H new ATOM 0 HG2 LYS A 27 32.608 21.396 23.443 1.00 0.00 H new ATOM 0 HG3 LYS A 27 34.211 21.142 22.784 1.00 0.00 H new ATOM 0 HD2 LYS A 27 35.168 20.967 24.862 1.00 0.00 H new ATOM 0 HD3 LYS A 27 34.291 22.351 25.485 1.00 0.00 H new ATOM 0 HE2 LYS A 27 32.319 21.035 25.918 1.00 0.00 H new ATOM 0 HE3 LYS A 27 32.926 19.684 24.982 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 33.120 19.274 27.340 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 34.664 19.354 26.637 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 34.075 20.663 27.544 1.00 0.00 H new ATOM 415 N CYS A 28 33.934 26.056 24.519 1.00 0.00 N ATOM 416 CA CYS A 28 34.459 27.422 24.512 1.00 0.00 C ATOM 417 C CYS A 28 35.805 27.468 23.780 1.00 0.00 C ATOM 418 O CYS A 28 36.749 26.772 24.163 1.00 0.00 O ATOM 419 CB CYS A 28 34.595 27.937 25.949 1.00 0.00 C ATOM 420 SG CYS A 28 33.090 27.917 26.954 1.00 0.00 S ATOM 0 H CYS A 28 34.377 25.472 25.228 1.00 0.00 H new ATOM 0 HA CYS A 28 33.763 28.071 23.980 1.00 0.00 H new ATOM 0 HB2 CYS A 28 35.353 27.340 26.456 1.00 0.00 H new ATOM 0 HB3 CYS A 28 34.968 28.961 25.912 1.00 0.00 H new ATOM 425 N VAL A 29 35.914 28.303 22.745 1.00 0.00 N ATOM 426 CA VAL A 29 37.066 28.318 21.825 1.00 0.00 C ATOM 427 C VAL A 29 37.461 29.740 21.393 1.00 0.00 C ATOM 428 O VAL A 29 36.608 30.632 21.352 1.00 0.00 O ATOM 429 CB VAL A 29 36.817 27.429 20.586 1.00 0.00 C ATOM 430 CG1 VAL A 29 36.844 25.937 20.939 1.00 0.00 C ATOM 431 CG2 VAL A 29 35.498 27.739 19.866 1.00 0.00 C ATOM 0 H VAL A 29 35.202 28.996 22.515 1.00 0.00 H new ATOM 0 HA VAL A 29 37.904 27.904 22.386 1.00 0.00 H new ATOM 0 HB VAL A 29 37.637 27.665 19.908 1.00 0.00 H new ATOM 0 HG11 VAL A 29 36.665 25.347 20.040 1.00 0.00 H new ATOM 0 HG12 VAL A 29 37.818 25.679 21.354 1.00 0.00 H new ATOM 0 HG13 VAL A 29 36.068 25.723 21.674 1.00 0.00 H new ATOM 0 HG21 VAL A 29 35.389 27.078 19.006 1.00 0.00 H new ATOM 0 HG22 VAL A 29 34.664 27.585 20.551 1.00 0.00 H new ATOM 0 HG23 VAL A 29 35.503 28.775 19.528 1.00 0.00 H new ATOM 441 N PRO A 30 38.747 29.987 21.075 1.00 0.00 N ATOM 442 CA PRO A 30 39.199 31.280 20.572 1.00 0.00 C ATOM 443 C PRO A 30 38.696 31.510 19.136 1.00 0.00 C ATOM 444 O PRO A 30 38.686 30.592 18.313 1.00 0.00 O ATOM 445 CB PRO A 30 40.725 31.261 20.698 1.00 0.00 C ATOM 446 CG PRO A 30 41.092 29.780 20.621 1.00 0.00 C ATOM 447 CD PRO A 30 39.861 29.050 21.160 1.00 0.00 C ATOM 0 HA PRO A 30 38.796 32.119 21.139 1.00 0.00 H new ATOM 0 HB2 PRO A 30 41.197 31.830 19.897 1.00 0.00 H new ATOM 0 HB3 PRO A 30 41.052 31.703 21.639 1.00 0.00 H new ATOM 0 HG2 PRO A 30 41.315 29.479 19.597 1.00 0.00 H new ATOM 0 HG3 PRO A 30 41.977 29.559 21.218 1.00 0.00 H new ATOM 0 HD2 PRO A 30 39.657 28.152 20.576 1.00 0.00 H new ATOM 0 HD3 PRO A 30 40.021 28.731 22.190 1.00 0.00 H new