USER MOD reduce.3.24.130724 H: found=0, std=0, add=432, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 434 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 Set 1.1: A 3 TYR OH : rot 57:sc= -2.07! USER MOD Set 1.2: A 45 TYR OH : rot 71:sc= 0.0554 USER MOD Set 1.3: A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 46:sc= -0.871 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 ASN : amide:sc= -1.3 K(o=-1.3,f=-0.63) USER MOD Single : A 37 LYS NZ :NH3+ -153:sc= -0.304 (180deg=-0.788) USER MOD Single : A 38 THR OG1 : rot -125:sc= 0.544 USER MOD Single : A 44 THR OG1 : rot 26:sc= 0.293 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 THR OG1 : rot 180:sc= -0.0721 USER MOD Single : A 53 THR OG1 : rot 180:sc= -0.0422 USER MOD Single : A 55 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 17 N THR A 2 4.643 -13.578 -0.949 1.00 0.00 N ATOM 18 CA THR A 2 5.149 -12.221 -1.152 1.00 0.00 C ATOM 19 C THR A 2 4.073 -11.317 -1.739 1.00 0.00 C ATOM 20 O THR A 2 3.529 -11.595 -2.808 1.00 0.00 O ATOM 21 CB THR A 2 6.368 -12.246 -2.077 1.00 0.00 C ATOM 22 OG1 THR A 2 7.326 -13.187 -1.620 1.00 0.00 O ATOM 23 CG2 THR A 2 7.060 -10.907 -2.193 1.00 0.00 C ATOM 0 HA THR A 2 5.441 -11.821 -0.181 1.00 0.00 H new ATOM 0 HB THR A 2 5.980 -12.521 -3.058 1.00 0.00 H new ATOM 0 HG1 THR A 2 6.875 -14.025 -1.387 1.00 0.00 H new ATOM 0 HG21 THR A 2 7.915 -10.996 -2.863 1.00 0.00 H new ATOM 0 HG22 THR A 2 6.362 -10.170 -2.591 1.00 0.00 H new ATOM 0 HG23 THR A 2 7.403 -10.588 -1.209 1.00 0.00 H new ATOM 31 N TYR A 3 3.772 -10.235 -1.031 1.00 0.00 N ATOM 32 CA TYR A 3 2.760 -9.286 -1.481 1.00 0.00 C ATOM 33 C TYR A 3 3.360 -8.263 -2.439 1.00 0.00 C ATOM 34 O TYR A 3 4.569 -8.022 -2.427 1.00 0.00 O ATOM 35 CB TYR A 3 2.143 -8.559 -0.289 1.00 0.00 C ATOM 36 CG TYR A 3 0.987 -9.286 0.351 1.00 0.00 C ATOM 37 CD1 TYR A 3 0.936 -10.673 0.387 1.00 0.00 C ATOM 38 CD2 TYR A 3 -0.058 -8.574 0.921 1.00 0.00 C ATOM 39 CE1 TYR A 3 -0.129 -11.331 0.974 1.00 0.00 C ATOM 40 CE2 TYR A 3 -1.125 -9.222 1.510 1.00 0.00 C ATOM 41 CZ TYR A 3 -1.156 -10.602 1.534 1.00 0.00 C ATOM 42 OH TYR A 3 -2.217 -11.253 2.120 1.00 0.00 O ATOM 0 H TYR A 3 4.213 -9.993 -0.144 1.00 0.00 H new ATOM 0 HA TYR A 3 1.986 -9.849 -2.003 1.00 0.00 H new ATOM 0 HB2 TYR A 3 2.916 -8.397 0.462 1.00 0.00 H new ATOM 0 HB3 TYR A 3 1.803 -7.576 -0.614 1.00 0.00 H new ATOM 0 HD1 TYR A 3 1.740 -11.246 -0.050 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -0.036 -7.494 0.904 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -0.156 -12.410 0.994 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -1.931 -8.653 1.949 1.00 0.00 H new ATOM 0 HH TYR A 3 -1.887 -11.844 2.829 1.00 0.00 H new ATOM 52 N LYS A 4 2.506 -7.656 -3.261 1.00 0.00 N ATOM 53 CA LYS A 4 2.952 -6.654 -4.225 1.00 0.00 C ATOM 54 C LYS A 4 2.089 -5.395 -4.154 1.00 0.00 C ATOM 55 O LYS A 4 0.862 -5.472 -4.093 1.00 0.00 O ATOM 56 CB LYS A 4 2.917 -7.230 -5.642 1.00 0.00 C ATOM 57 CG LYS A 4 4.222 -7.887 -6.062 1.00 0.00 C ATOM 58 CD LYS A 4 4.009 -8.880 -7.193 1.00 0.00 C ATOM 59 CE LYS A 4 5.271 -9.670 -7.484 1.00 0.00 C ATOM 60 NZ LYS A 4 4.973 -11.095 -7.802 1.00 0.00 N ATOM 0 H LYS A 4 1.503 -7.841 -3.278 1.00 0.00 H new ATOM 0 HA LYS A 4 3.977 -6.380 -3.973 1.00 0.00 H new ATOM 0 HB2 LYS A 4 2.113 -7.963 -5.708 1.00 0.00 H new ATOM 0 HB3 LYS A 4 2.679 -6.431 -6.345 1.00 0.00 H new ATOM 0 HG2 LYS A 4 4.931 -7.121 -6.378 1.00 0.00 H new ATOM 0 HG3 LYS A 4 4.665 -8.398 -5.207 1.00 0.00 H new ATOM 0 HD2 LYS A 4 3.202 -9.565 -6.931 1.00 0.00 H new ATOM 0 HD3 LYS A 4 3.696 -8.348 -8.091 1.00 0.00 H new ATOM 0 HE2 LYS A 4 5.800 -9.214 -8.321 1.00 0.00 H new ATOM 0 HE3 LYS A 4 5.936 -9.622 -6.622 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 5.861 -11.601 -7.995 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 4.491 -11.538 -6.994 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 4.359 -11.143 -8.640 1.00 0.00 H new ATOM 74 N LEU A 5 2.744 -4.236 -4.161 1.00 0.00 N ATOM 75 CA LEU A 5 2.046 -2.955 -4.099 1.00 0.00 C ATOM 76 C LEU A 5 2.335 -2.100 -5.312 1.00 0.00 C ATOM 77 O LEU A 5 3.461 -2.060 -5.808 1.00 0.00 O ATOM 78 CB LEU A 5 2.464 -2.133 -2.877 1.00 0.00 C ATOM 79 CG LEU A 5 1.602 -0.889 -2.622 1.00 0.00 C ATOM 80 CD1 LEU A 5 0.124 -1.238 -2.640 1.00 0.00 C ATOM 81 CD2 LEU A 5 1.979 -0.221 -1.310 1.00 0.00 C ATOM 0 H LEU A 5 3.760 -4.158 -4.209 1.00 0.00 H new ATOM 0 HA LEU A 5 0.987 -3.208 -4.047 1.00 0.00 H new ATOM 0 HB2 LEU A 5 2.427 -2.772 -1.995 1.00 0.00 H new ATOM 0 HB3 LEU A 5 3.501 -1.822 -3.002 1.00 0.00 H new ATOM 0 HG LEU A 5 1.794 -0.182 -3.429 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -0.464 -0.339 -2.457 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -0.140 -1.653 -3.613 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -0.086 -1.973 -1.863 1.00 0.00 H new ATOM 0 HD21 LEU A 5 1.352 0.657 -1.156 1.00 0.00 H new ATOM 0 HD22 LEU A 5 1.830 -0.922 -0.489 1.00 0.00 H new ATOM 0 HD23 LEU A 5 3.026 0.082 -1.343 1.00 0.00 H new ATOM 93 N ILE A 6 1.326 -1.371 -5.745 1.00 0.00 N ATOM 94 CA ILE A 6 1.486 -0.460 -6.853 1.00 0.00 C ATOM 95 C ILE A 6 0.760 0.841 -6.540 1.00 0.00 C ATOM 96 O ILE A 6 -0.459 0.855 -6.367 1.00 0.00 O ATOM 97 CB ILE A 6 0.953 -1.053 -8.172 1.00 0.00 C ATOM 98 CG1 ILE A 6 1.498 -2.467 -8.378 1.00 0.00 C ATOM 99 CG2 ILE A 6 1.327 -0.160 -9.345 1.00 0.00 C ATOM 100 CD1 ILE A 6 3.000 -2.516 -8.551 1.00 0.00 C ATOM 0 H ILE A 6 0.388 -1.394 -5.345 1.00 0.00 H new ATOM 0 HA ILE A 6 2.552 -0.276 -6.987 1.00 0.00 H new ATOM 0 HB ILE A 6 -0.134 -1.107 -8.115 1.00 0.00 H new ATOM 0 HG12 ILE A 6 1.218 -3.084 -7.524 1.00 0.00 H new ATOM 0 HG13 ILE A 6 1.025 -2.906 -9.256 1.00 0.00 H new ATOM 0 HG21 ILE A 6 0.943 -0.593 -10.269 1.00 0.00 H new ATOM 0 HG22 ILE A 6 0.894 0.830 -9.201 1.00 0.00 H new ATOM 0 HG23 ILE A 6 2.412 -0.076 -9.407 1.00 0.00 H new ATOM 0 HD11 ILE A 6 3.316 -3.549 -8.692 1.00 0.00 H new ATOM 0 HD12 ILE A 6 3.285 -1.927 -9.422 1.00 0.00 H new ATOM 0 HD13 ILE A 6 3.482 -2.107 -7.663 1.00 0.00 H new ATOM 112 N LEU A 7 1.514 1.929 -6.439 1.00 0.00 N ATOM 113 CA LEU A 7 0.930 3.223 -6.115 1.00 0.00 C ATOM 114 C LEU A 7 0.746 4.083 -7.356 1.00 0.00 C ATOM 115 O LEU A 7 1.652 4.208 -8.181 1.00 0.00 O ATOM 116 CB LEU A 7 1.801 3.961 -5.095 1.00 0.00 C ATOM 117 CG LEU A 7 2.151 3.156 -3.841 1.00 0.00 C ATOM 118 CD1 LEU A 7 3.192 2.095 -4.161 1.00 0.00 C ATOM 119 CD2 LEU A 7 2.650 4.079 -2.740 1.00 0.00 C ATOM 0 H LEU A 7 2.525 1.941 -6.576 1.00 0.00 H new ATOM 0 HA LEU A 7 -0.054 3.039 -5.684 1.00 0.00 H new ATOM 0 HB2 LEU A 7 2.727 4.266 -5.583 1.00 0.00 H new ATOM 0 HB3 LEU A 7 1.286 4.872 -4.791 1.00 0.00 H new ATOM 0 HG LEU A 7 1.249 2.656 -3.489 1.00 0.00 H new ATOM 0 HD11 LEU A 7 3.428 1.533 -3.257 1.00 0.00 H new ATOM 0 HD12 LEU A 7 2.799 1.416 -4.918 1.00 0.00 H new ATOM 0 HD13 LEU A 7 4.096 2.574 -4.537 1.00 0.00 H new ATOM 0 HD21 LEU A 7 2.895 3.491 -1.855 1.00 0.00 H new ATOM 0 HD22 LEU A 7 3.540 4.606 -3.083 1.00 0.00 H new ATOM 0 HD23 LEU A 7 1.873 4.802 -2.492 1.00 0.00 H new ATOM 131 N ASN A 8 -0.434 4.678 -7.473 1.00 0.00 N ATOM 132 CA ASN A 8 -0.748 5.538 -8.608 1.00 0.00 C ATOM 133 C ASN A 8 -1.373 6.846 -8.134 1.00 0.00 C ATOM 134 O ASN A 8 -2.577 6.919 -7.888 1.00 0.00 O ATOM 135 CB ASN A 8 -1.696 4.821 -9.575 1.00 0.00 C ATOM 136 CG ASN A 8 -0.978 4.301 -10.806 1.00 0.00 C ATOM 137 OD1 ASN A 8 -0.363 3.236 -10.775 1.00 0.00 O ATOM 138 ND2 ASN A 8 -1.055 5.053 -11.898 1.00 0.00 N ATOM 0 H ASN A 8 -1.190 4.581 -6.796 1.00 0.00 H new ATOM 0 HA ASN A 8 0.181 5.766 -9.131 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -2.177 3.990 -9.059 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -2.486 5.507 -9.881 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -0.593 4.754 -12.757 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -1.576 5.929 -11.878 1.00 0.00 H new ATOM 145 N LEU A 9 -0.545 7.879 -8.005 1.00 0.00 N ATOM 146 CA LEU A 9 -1.022 9.187 -7.555 1.00 0.00 C ATOM 147 C LEU A 9 -1.193 10.138 -8.737 1.00 0.00 C ATOM 148 O LEU A 9 -1.060 11.353 -8.592 1.00 0.00 O ATOM 149 CB LEU A 9 -0.048 9.799 -6.520 1.00 0.00 C ATOM 150 CG LEU A 9 0.331 8.870 -5.364 1.00 0.00 C ATOM 151 CD1 LEU A 9 -0.913 8.251 -4.743 1.00 0.00 C ATOM 152 CD2 LEU A 9 1.285 7.787 -5.842 1.00 0.00 C ATOM 0 H LEU A 9 0.455 7.838 -8.204 1.00 0.00 H new ATOM 0 HA LEU A 9 -1.992 9.044 -7.080 1.00 0.00 H new ATOM 0 HB2 LEU A 9 0.863 10.104 -7.036 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -0.499 10.702 -6.108 1.00 0.00 H new ATOM 0 HG LEU A 9 0.836 9.461 -4.600 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -0.622 7.594 -3.923 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -1.561 9.041 -4.363 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -1.448 7.674 -5.498 1.00 0.00 H new ATOM 0 HD21 LEU A 9 1.544 7.136 -5.007 1.00 0.00 H new ATOM 0 HD22 LEU A 9 0.806 7.200 -6.625 1.00 0.00 H new ATOM 0 HD23 LEU A 9 2.190 8.248 -6.237 1.00 0.00 H new ATOM 213 N LYS A 13 4.559 6.275 -10.517 1.00 0.00 N ATOM 214 CA LYS A 13 4.237 4.932 -10.048 1.00 0.00 C ATOM 215 C LYS A 13 5.279 4.449 -9.042 1.00 0.00 C ATOM 216 O LYS A 13 6.465 4.752 -9.171 1.00 0.00 O ATOM 217 CB LYS A 13 4.158 3.954 -11.233 1.00 0.00 C ATOM 218 CG LYS A 13 5.486 3.777 -11.952 1.00 0.00 C ATOM 219 CD LYS A 13 5.306 3.084 -13.296 1.00 0.00 C ATOM 220 CE LYS A 13 4.991 4.079 -14.398 1.00 0.00 C ATOM 221 NZ LYS A 13 5.033 3.447 -15.749 1.00 0.00 N ATOM 0 HA LYS A 13 3.266 4.968 -9.554 1.00 0.00 H new ATOM 0 HB2 LYS A 13 3.815 2.984 -10.873 1.00 0.00 H new ATOM 0 HB3 LYS A 13 3.413 4.313 -11.943 1.00 0.00 H new ATOM 0 HG2 LYS A 13 5.951 4.751 -12.103 1.00 0.00 H new ATOM 0 HG3 LYS A 13 6.163 3.193 -11.329 1.00 0.00 H new ATOM 0 HD2 LYS A 13 6.214 2.536 -13.548 1.00 0.00 H new ATOM 0 HD3 LYS A 13 4.501 2.352 -13.224 1.00 0.00 H new ATOM 0 HE2 LYS A 13 4.003 4.507 -14.228 1.00 0.00 H new ATOM 0 HE3 LYS A 13 5.706 4.901 -14.360 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 4.812 4.160 -16.473 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 5.983 3.060 -15.922 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 4.333 2.679 -15.795 1.00 0.00 H new ATOM 235 N GLU A 14 4.830 3.698 -8.047 1.00 0.00 N ATOM 236 CA GLU A 14 5.726 3.173 -7.022 1.00 0.00 C ATOM 237 C GLU A 14 5.413 1.709 -6.727 1.00 0.00 C ATOM 238 O GLU A 14 4.303 1.239 -6.982 1.00 0.00 O ATOM 239 CB GLU A 14 5.615 4.005 -5.742 1.00 0.00 C ATOM 240 CG GLU A 14 6.754 4.997 -5.567 1.00 0.00 C ATOM 241 CD GLU A 14 8.049 4.329 -5.151 1.00 0.00 C ATOM 242 OE1 GLU A 14 7.990 3.348 -4.380 1.00 0.00 O ATOM 243 OE2 GLU A 14 9.123 4.784 -5.598 1.00 0.00 O ATOM 0 H GLU A 14 3.851 3.437 -7.926 1.00 0.00 H new ATOM 0 HA GLU A 14 6.748 3.237 -7.397 1.00 0.00 H new ATOM 0 HB2 GLU A 14 4.669 4.547 -5.750 1.00 0.00 H new ATOM 0 HB3 GLU A 14 5.591 3.335 -4.883 1.00 0.00 H new ATOM 0 HG2 GLU A 14 6.910 5.534 -6.503 1.00 0.00 H new ATOM 0 HG3 GLU A 14 6.474 5.737 -4.818 1.00 0.00 H new ATOM 250 N GLU A 15 6.398 0.990 -6.199 1.00 0.00 N ATOM 251 CA GLU A 15 6.224 -0.423 -5.881 1.00 0.00 C ATOM 252 C GLU A 15 6.507 -0.701 -4.406 1.00 0.00 C ATOM 253 O GLU A 15 7.145 0.100 -3.721 1.00 0.00 O ATOM 254 CB GLU A 15 7.144 -1.276 -6.758 1.00 0.00 C ATOM 255 CG GLU A 15 7.168 -0.848 -8.217 1.00 0.00 C ATOM 256 CD GLU A 15 8.379 -1.378 -8.957 1.00 0.00 C ATOM 257 OE1 GLU A 15 9.438 -0.719 -8.908 1.00 0.00 O ATOM 258 OE2 GLU A 15 8.269 -2.451 -9.586 1.00 0.00 O ATOM 0 H GLU A 15 7.323 1.361 -5.983 1.00 0.00 H new ATOM 0 HA GLU A 15 5.185 -0.686 -6.081 1.00 0.00 H new ATOM 0 HB2 GLU A 15 8.157 -1.230 -6.358 1.00 0.00 H new ATOM 0 HB3 GLU A 15 6.825 -2.317 -6.699 1.00 0.00 H new ATOM 0 HG2 GLU A 15 6.262 -1.200 -8.710 1.00 0.00 H new ATOM 0 HG3 GLU A 15 7.159 0.241 -8.273 1.00 0.00 H new ATOM 265 N ALA A 16 6.033 -1.849 -3.932 1.00 0.00 N ATOM 266 CA ALA A 16 6.227 -2.261 -2.553 1.00 0.00 C ATOM 267 C ALA A 16 5.861 -3.729 -2.402 1.00 0.00 C ATOM 268 O ALA A 16 4.920 -4.209 -3.029 1.00 0.00 O ATOM 269 CB ALA A 16 5.379 -1.402 -1.609 1.00 0.00 C ATOM 0 H ALA A 16 5.505 -2.516 -4.495 1.00 0.00 H new ATOM 0 HA ALA A 16 7.275 -2.124 -2.288 1.00 0.00 H new ATOM 0 HB1 ALA A 16 5.538 -1.726 -0.581 1.00 0.00 H new ATOM 0 HB2 ALA A 16 5.670 -0.356 -1.709 1.00 0.00 H new ATOM 0 HB3 ALA A 16 4.325 -1.512 -1.865 1.00 0.00 H new ATOM 275 N ILE A 17 6.605 -4.440 -1.575 1.00 0.00 N ATOM 276 CA ILE A 17 6.347 -5.857 -1.354 1.00 0.00 C ATOM 277 C ILE A 17 6.478 -6.224 0.111 1.00 0.00 C ATOM 278 O ILE A 17 7.343 -5.706 0.819 1.00 0.00 O ATOM 279 CB ILE A 17 7.302 -6.752 -2.161 1.00 0.00 C ATOM 280 CG1 ILE A 17 8.718 -6.174 -2.152 1.00 0.00 C ATOM 281 CG2 ILE A 17 6.796 -6.922 -3.587 1.00 0.00 C ATOM 282 CD1 ILE A 17 9.793 -7.208 -2.407 1.00 0.00 C ATOM 0 H ILE A 17 7.391 -4.064 -1.045 1.00 0.00 H new ATOM 0 HA ILE A 17 5.324 -6.028 -1.689 1.00 0.00 H new ATOM 0 HB ILE A 17 7.334 -7.735 -1.691 1.00 0.00 H new ATOM 0 HG12 ILE A 17 8.788 -5.394 -2.910 1.00 0.00 H new ATOM 0 HG13 ILE A 17 8.902 -5.700 -1.188 1.00 0.00 H new ATOM 0 HG21 ILE A 17 7.484 -7.558 -4.144 1.00 0.00 H new ATOM 0 HG22 ILE A 17 5.808 -7.383 -3.570 1.00 0.00 H new ATOM 0 HG23 ILE A 17 6.733 -5.947 -4.069 1.00 0.00 H new ATOM 0 HD11 ILE A 17 10.772 -6.728 -2.387 1.00 0.00 H new ATOM 0 HD12 ILE A 17 9.749 -7.976 -1.635 1.00 0.00 H new ATOM 0 HD13 ILE A 17 9.634 -7.665 -3.383 1.00 0.00 H new ATOM 294 N LYS A 18 5.608 -7.117 0.564 1.00 0.00 N ATOM 295 CA LYS A 18 5.625 -7.548 1.954 1.00 0.00 C ATOM 296 C LYS A 18 5.292 -9.031 2.083 1.00 0.00 C ATOM 297 O LYS A 18 4.134 -9.432 1.972 1.00 0.00 O ATOM 298 CB LYS A 18 4.634 -6.712 2.763 1.00 0.00 C ATOM 299 CG LYS A 18 4.668 -5.239 2.399 1.00 0.00 C ATOM 300 CD LYS A 18 5.916 -4.545 2.930 1.00 0.00 C ATOM 301 CE LYS A 18 6.241 -3.298 2.124 1.00 0.00 C ATOM 302 NZ LYS A 18 7.364 -2.526 2.722 1.00 0.00 N ATOM 0 H LYS A 18 4.886 -7.555 -0.008 1.00 0.00 H new ATOM 0 HA LYS A 18 6.632 -7.400 2.345 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.627 -7.097 2.604 1.00 0.00 H new ATOM 0 HB3 LYS A 18 4.854 -6.824 3.825 1.00 0.00 H new ATOM 0 HG2 LYS A 18 4.629 -5.133 1.315 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.782 -4.747 2.800 1.00 0.00 H new ATOM 0 HD2 LYS A 18 5.768 -4.276 3.976 1.00 0.00 H new ATOM 0 HD3 LYS A 18 6.760 -5.234 2.895 1.00 0.00 H new ATOM 0 HE2 LYS A 18 6.499 -3.582 1.104 1.00 0.00 H new ATOM 0 HE3 LYS A 18 5.356 -2.664 2.064 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 7.554 -1.684 2.142 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 7.109 -2.232 3.686 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 8.216 -3.122 2.756 1.00 0.00 H new ATOM 316 N GLU A 19 6.318 -9.841 2.325 1.00 0.00 N ATOM 317 CA GLU A 19 6.135 -11.271 2.477 1.00 0.00 C ATOM 318 C GLU A 19 5.669 -11.619 3.886 1.00 0.00 C ATOM 319 O GLU A 19 6.433 -11.517 4.846 1.00 0.00 O ATOM 320 CB GLU A 19 7.444 -12.011 2.168 1.00 0.00 C ATOM 321 CG GLU A 19 7.239 -13.387 1.557 1.00 0.00 C ATOM 322 CD GLU A 19 8.522 -14.186 1.481 1.00 0.00 C ATOM 323 OE1 GLU A 19 8.848 -14.888 2.464 1.00 0.00 O ATOM 324 OE2 GLU A 19 9.205 -14.117 0.436 1.00 0.00 O ATOM 0 H GLU A 19 7.284 -9.526 2.419 1.00 0.00 H new ATOM 0 HA GLU A 19 5.366 -11.586 1.771 1.00 0.00 H new ATOM 0 HB2 GLU A 19 8.041 -11.406 1.486 1.00 0.00 H new ATOM 0 HB3 GLU A 19 8.019 -12.114 3.088 1.00 0.00 H new ATOM 0 HG2 GLU A 19 6.507 -13.937 2.148 1.00 0.00 H new ATOM 0 HG3 GLU A 19 6.823 -13.278 0.555 1.00 0.00 H new ATOM 331 N ALA A 20 4.406 -12.014 4.006 1.00 0.00 N ATOM 332 CA ALA A 20 3.836 -12.365 5.300 1.00 0.00 C ATOM 333 C ALA A 20 2.894 -13.563 5.179 1.00 0.00 C ATOM 334 O ALA A 20 2.762 -14.156 4.110 1.00 0.00 O ATOM 335 CB ALA A 20 3.109 -11.175 5.895 1.00 0.00 C ATOM 0 H ALA A 20 3.758 -12.099 3.223 1.00 0.00 H new ATOM 0 HA ALA A 20 4.652 -12.646 5.966 1.00 0.00 H new ATOM 0 HB1 ALA A 20 2.688 -11.452 6.862 1.00 0.00 H new ATOM 0 HB2 ALA A 20 3.809 -10.350 6.027 1.00 0.00 H new ATOM 0 HB3 ALA A 20 2.307 -10.867 5.225 1.00 0.00 H new ATOM 341 N VAL A 21 2.236 -13.899 6.283 1.00 0.00 N ATOM 342 CA VAL A 21 1.305 -15.021 6.304 1.00 0.00 C ATOM 343 C VAL A 21 -0.129 -14.551 6.090 1.00 0.00 C ATOM 344 O VAL A 21 -0.957 -15.276 5.538 1.00 0.00 O ATOM 345 CB VAL A 21 1.392 -15.796 7.635 1.00 0.00 C ATOM 346 CG1 VAL A 21 0.985 -14.903 8.802 1.00 0.00 C ATOM 347 CG2 VAL A 21 0.533 -17.053 7.584 1.00 0.00 C ATOM 0 H VAL A 21 2.330 -13.411 7.174 1.00 0.00 H new ATOM 0 HA VAL A 21 1.589 -15.685 5.487 1.00 0.00 H new ATOM 0 HB VAL A 21 2.427 -16.103 7.788 1.00 0.00 H new ATOM 0 HG11 VAL A 21 1.053 -15.467 9.732 1.00 0.00 H new ATOM 0 HG12 VAL A 21 1.651 -14.042 8.851 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -0.040 -14.561 8.658 1.00 0.00 H new ATOM 0 HG21 VAL A 21 0.609 -17.584 8.533 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -0.506 -16.777 7.405 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.881 -17.699 6.778 1.00 0.00 H new ATOM 357 N ASP A 22 -0.416 -13.331 6.531 1.00 0.00 N ATOM 358 CA ASP A 22 -1.745 -12.760 6.391 1.00 0.00 C ATOM 359 C ASP A 22 -1.754 -11.689 5.300 1.00 0.00 C ATOM 360 O ASP A 22 -1.004 -11.778 4.328 1.00 0.00 O ATOM 361 CB ASP A 22 -2.202 -12.178 7.732 1.00 0.00 C ATOM 362 CG ASP A 22 -3.689 -12.368 7.970 1.00 0.00 C ATOM 363 OD1 ASP A 22 -4.457 -12.321 6.987 1.00 0.00 O ATOM 364 OD2 ASP A 22 -4.082 -12.564 9.139 1.00 0.00 O ATOM 0 H ASP A 22 0.259 -12.719 6.990 1.00 0.00 H new ATOM 0 HA ASP A 22 -2.442 -13.545 6.096 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -1.644 -12.652 8.540 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -1.965 -11.115 7.763 1.00 0.00 H new ATOM 369 N ALA A 23 -2.605 -10.681 5.460 1.00 0.00 N ATOM 370 CA ALA A 23 -2.705 -9.601 4.486 1.00 0.00 C ATOM 371 C ALA A 23 -2.714 -8.239 5.170 1.00 0.00 C ATOM 372 O ALA A 23 -2.069 -7.296 4.708 1.00 0.00 O ATOM 373 CB ALA A 23 -3.954 -9.775 3.635 1.00 0.00 C ATOM 0 H ALA A 23 -3.236 -10.590 6.256 1.00 0.00 H new ATOM 0 HA ALA A 23 -1.828 -9.645 3.841 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -4.017 -8.962 2.911 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -3.905 -10.728 3.107 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -4.836 -9.760 4.276 1.00 0.00 H new ATOM 379 N GLY A 24 -3.451 -8.139 6.272 1.00 0.00 N ATOM 380 CA GLY A 24 -3.532 -6.887 7.002 1.00 0.00 C ATOM 381 C GLY A 24 -2.166 -6.314 7.331 1.00 0.00 C ATOM 382 O GLY A 24 -2.006 -5.100 7.480 1.00 0.00 O ATOM 0 H GLY A 24 -3.994 -8.904 6.673 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -4.093 -6.162 6.412 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -4.088 -7.045 7.926 1.00 0.00 H new ATOM 386 N ILE A 25 -1.174 -7.189 7.442 1.00 0.00 N ATOM 387 CA ILE A 25 0.183 -6.764 7.755 1.00 0.00 C ATOM 388 C ILE A 25 0.787 -5.980 6.592 1.00 0.00 C ATOM 389 O ILE A 25 1.466 -4.970 6.796 1.00 0.00 O ATOM 390 CB ILE A 25 1.087 -7.974 8.095 1.00 0.00 C ATOM 391 CG1 ILE A 25 0.695 -8.573 9.449 1.00 0.00 C ATOM 392 CG2 ILE A 25 2.558 -7.570 8.107 1.00 0.00 C ATOM 393 CD1 ILE A 25 0.672 -7.562 10.576 1.00 0.00 C ATOM 0 H ILE A 25 -1.284 -8.196 7.320 1.00 0.00 H new ATOM 0 HA ILE A 25 0.128 -6.116 8.630 1.00 0.00 H new ATOM 0 HB ILE A 25 0.944 -8.728 7.321 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -0.290 -9.031 9.363 1.00 0.00 H new ATOM 0 HG13 ILE A 25 1.395 -9.369 9.701 1.00 0.00 H new ATOM 0 HG21 ILE A 25 3.172 -8.438 8.348 1.00 0.00 H new ATOM 0 HG22 ILE A 25 2.839 -7.189 7.125 1.00 0.00 H new ATOM 0 HG23 ILE A 25 2.716 -6.794 8.856 1.00 0.00 H new ATOM 0 HD11 ILE A 25 0.386 -8.058 11.504 1.00 0.00 H new ATOM 0 HD12 ILE A 25 1.663 -7.122 10.690 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -0.049 -6.778 10.347 1.00 0.00 H new ATOM 405 N ALA A 26 0.543 -6.447 5.372 1.00 0.00 N ATOM 406 CA ALA A 26 1.077 -5.777 4.197 1.00 0.00 C ATOM 407 C ALA A 26 0.430 -4.417 3.986 1.00 0.00 C ATOM 408 O ALA A 26 1.124 -3.423 3.776 1.00 0.00 O ATOM 409 CB ALA A 26 0.918 -6.627 2.954 1.00 0.00 C ATOM 0 H ALA A 26 -0.015 -7.278 5.174 1.00 0.00 H new ATOM 0 HA ALA A 26 2.141 -5.625 4.377 1.00 0.00 H new ATOM 0 HB1 ALA A 26 1.328 -6.096 2.095 1.00 0.00 H new ATOM 0 HB2 ALA A 26 1.451 -7.568 3.086 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -0.140 -6.830 2.785 1.00 0.00 H new ATOM 415 N GLU A 27 -0.902 -4.363 4.040 1.00 0.00 N ATOM 416 CA GLU A 27 -1.597 -3.087 3.849 1.00 0.00 C ATOM 417 C GLU A 27 -1.021 -2.047 4.795 1.00 0.00 C ATOM 418 O GLU A 27 -0.944 -0.864 4.463 1.00 0.00 O ATOM 419 CB GLU A 27 -3.111 -3.203 4.065 1.00 0.00 C ATOM 420 CG GLU A 27 -3.488 -3.661 5.456 1.00 0.00 C ATOM 421 CD GLU A 27 -4.942 -4.076 5.559 1.00 0.00 C ATOM 422 OE1 GLU A 27 -5.353 -4.991 4.814 1.00 0.00 O ATOM 423 OE2 GLU A 27 -5.671 -3.486 6.384 1.00 0.00 O ATOM 0 H GLU A 27 -1.509 -5.165 4.210 1.00 0.00 H new ATOM 0 HA GLU A 27 -1.442 -2.784 2.814 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -3.573 -2.235 3.872 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -3.521 -3.903 3.337 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -2.853 -4.500 5.743 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -3.293 -2.856 6.165 1.00 0.00 H new ATOM 430 N LYS A 28 -0.591 -2.504 5.972 1.00 0.00 N ATOM 431 CA LYS A 28 0.007 -1.613 6.955 1.00 0.00 C ATOM 432 C LYS A 28 1.296 -1.025 6.399 1.00 0.00 C ATOM 433 O LYS A 28 1.529 0.178 6.483 1.00 0.00 O ATOM 434 CB LYS A 28 0.289 -2.356 8.261 1.00 0.00 C ATOM 435 CG LYS A 28 -0.968 -2.759 9.004 1.00 0.00 C ATOM 436 CD LYS A 28 -0.688 -3.845 10.031 1.00 0.00 C ATOM 437 CE LYS A 28 -1.894 -4.749 10.230 1.00 0.00 C ATOM 438 NZ LYS A 28 -2.133 -5.046 11.669 1.00 0.00 N ATOM 0 H LYS A 28 -0.647 -3.480 6.262 1.00 0.00 H new ATOM 0 HA LYS A 28 -0.696 -0.807 7.166 1.00 0.00 H new ATOM 0 HB2 LYS A 28 0.876 -3.248 8.044 1.00 0.00 H new ATOM 0 HB3 LYS A 28 0.898 -1.723 8.907 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -1.392 -1.887 9.502 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -1.714 -3.114 8.293 1.00 0.00 H new ATOM 0 HD2 LYS A 28 0.165 -4.441 9.708 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -0.415 -3.387 10.981 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -2.778 -4.273 9.806 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -1.742 -5.682 9.687 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -2.964 -5.665 11.762 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -1.299 -5.523 12.068 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -2.303 -4.158 12.183 1.00 0.00 H new ATOM 452 N TYR A 29 2.126 -1.882 5.817 1.00 0.00 N ATOM 453 CA TYR A 29 3.386 -1.430 5.232 1.00 0.00 C ATOM 454 C TYR A 29 3.151 -0.674 3.956 1.00 0.00 C ATOM 455 O TYR A 29 3.881 0.254 3.605 1.00 0.00 O ATOM 456 CB TYR A 29 4.299 -2.598 4.912 1.00 0.00 C ATOM 457 CG TYR A 29 5.378 -2.748 5.956 1.00 0.00 C ATOM 458 CD1 TYR A 29 6.026 -1.613 6.422 1.00 0.00 C ATOM 459 CD2 TYR A 29 5.748 -3.979 6.480 1.00 0.00 C ATOM 460 CE1 TYR A 29 6.998 -1.684 7.370 1.00 0.00 C ATOM 461 CE2 TYR A 29 6.739 -4.065 7.444 1.00 0.00 C ATOM 462 CZ TYR A 29 7.365 -2.912 7.889 1.00 0.00 C ATOM 463 OH TYR A 29 8.340 -2.994 8.844 1.00 0.00 O ATOM 0 H TYR A 29 1.954 -2.884 5.737 1.00 0.00 H new ATOM 0 HA TYR A 29 3.854 -0.783 5.974 1.00 0.00 H new ATOM 0 HB2 TYR A 29 3.714 -3.516 4.855 1.00 0.00 H new ATOM 0 HB3 TYR A 29 4.754 -2.450 3.933 1.00 0.00 H new ATOM 0 HD1 TYR A 29 5.751 -0.648 6.021 1.00 0.00 H new ATOM 0 HD2 TYR A 29 5.259 -4.877 6.133 1.00 0.00 H new ATOM 0 HE1 TYR A 29 7.482 -0.783 7.717 1.00 0.00 H new ATOM 0 HE2 TYR A 29 7.022 -5.026 7.847 1.00 0.00 H new ATOM 0 HH TYR A 29 8.471 -3.931 9.098 1.00 0.00 H new ATOM 473 N PHE A 30 2.127 -1.097 3.268 1.00 0.00 N ATOM 474 CA PHE A 30 1.752 -0.507 2.021 1.00 0.00 C ATOM 475 C PHE A 30 1.276 0.903 2.290 1.00 0.00 C ATOM 476 O PHE A 30 1.610 1.839 1.565 1.00 0.00 O ATOM 477 CB PHE A 30 0.665 -1.372 1.385 1.00 0.00 C ATOM 478 CG PHE A 30 1.151 -2.730 0.922 1.00 0.00 C ATOM 479 CD1 PHE A 30 2.491 -2.997 0.694 1.00 0.00 C ATOM 480 CD2 PHE A 30 0.242 -3.723 0.665 1.00 0.00 C ATOM 481 CE1 PHE A 30 2.902 -4.224 0.222 1.00 0.00 C ATOM 482 CE2 PHE A 30 0.640 -4.954 0.180 1.00 0.00 C ATOM 483 CZ PHE A 30 1.976 -5.200 -0.045 1.00 0.00 C ATOM 0 H PHE A 30 1.527 -1.867 3.563 1.00 0.00 H new ATOM 0 HA PHE A 30 2.590 -0.456 1.326 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -0.141 -1.512 2.105 1.00 0.00 H new ATOM 0 HB3 PHE A 30 0.243 -0.839 0.533 1.00 0.00 H new ATOM 0 HD1 PHE A 30 3.226 -2.230 0.890 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -0.807 -3.539 0.845 1.00 0.00 H new ATOM 0 HE1 PHE A 30 3.952 -4.417 0.062 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -0.094 -5.720 -0.022 1.00 0.00 H new ATOM 0 HZ PHE A 30 2.294 -6.158 -0.430 1.00 0.00 H new ATOM 493 N LYS A 31 0.539 1.049 3.383 1.00 0.00 N ATOM 494 CA LYS A 31 0.067 2.350 3.799 1.00 0.00 C ATOM 495 C LYS A 31 1.206 3.081 4.502 1.00 0.00 C ATOM 496 O LYS A 31 1.208 4.307 4.581 1.00 0.00 O ATOM 497 CB LYS A 31 -1.159 2.240 4.714 1.00 0.00 C ATOM 498 CG LYS A 31 -0.866 1.629 6.076 1.00 0.00 C ATOM 499 CD LYS A 31 -2.138 1.459 6.896 1.00 0.00 C ATOM 500 CE LYS A 31 -2.091 2.273 8.179 1.00 0.00 C ATOM 501 NZ LYS A 31 -3.277 2.018 9.042 1.00 0.00 N ATOM 0 H LYS A 31 0.259 0.280 3.992 1.00 0.00 H new ATOM 0 HA LYS A 31 -0.246 2.913 2.920 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -1.582 3.234 4.857 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -1.919 1.639 4.214 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -0.384 0.660 5.945 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -0.165 2.264 6.618 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -2.998 1.766 6.301 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -2.277 0.405 7.138 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -1.182 2.030 8.730 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -2.042 3.334 7.934 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -3.207 2.592 9.907 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -4.143 2.273 8.526 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -3.311 1.010 9.297 1.00 0.00 H new ATOM 515 N LEU A 32 2.197 2.316 4.994 1.00 0.00 N ATOM 516 CA LEU A 32 3.349 2.925 5.663 1.00 0.00 C ATOM 517 C LEU A 32 4.033 3.908 4.719 1.00 0.00 C ATOM 518 O LEU A 32 4.157 5.096 5.022 1.00 0.00 O ATOM 519 CB LEU A 32 4.347 1.865 6.143 1.00 0.00 C ATOM 520 CG LEU A 32 4.465 1.731 7.664 1.00 0.00 C ATOM 521 CD1 LEU A 32 4.871 3.059 8.275 1.00 0.00 C ATOM 522 CD2 LEU A 32 3.159 1.248 8.270 1.00 0.00 C ATOM 0 H LEU A 32 2.221 1.298 4.941 1.00 0.00 H new ATOM 0 HA LEU A 32 2.988 3.458 6.542 1.00 0.00 H new ATOM 0 HB2 LEU A 32 4.056 0.899 5.730 1.00 0.00 H new ATOM 0 HB3 LEU A 32 5.330 2.102 5.737 1.00 0.00 H new ATOM 0 HG LEU A 32 5.234 0.990 7.884 1.00 0.00 H new ATOM 0 HD11 LEU A 32 4.952 2.952 9.357 1.00 0.00 H new ATOM 0 HD12 LEU A 32 5.834 3.368 7.868 1.00 0.00 H new ATOM 0 HD13 LEU A 32 4.119 3.813 8.040 1.00 0.00 H new ATOM 0 HD21 LEU A 32 3.270 1.161 9.351 1.00 0.00 H new ATOM 0 HD22 LEU A 32 2.367 1.961 8.042 1.00 0.00 H new ATOM 0 HD23 LEU A 32 2.902 0.275 7.852 1.00 0.00 H new ATOM 534 N ILE A 33 4.460 3.411 3.559 1.00 0.00 N ATOM 535 CA ILE A 33 5.109 4.258 2.573 1.00 0.00 C ATOM 536 C ILE A 33 4.079 5.057 1.782 1.00 0.00 C ATOM 537 O ILE A 33 4.314 6.212 1.440 1.00 0.00 O ATOM 538 CB ILE A 33 5.986 3.444 1.596 1.00 0.00 C ATOM 539 CG1 ILE A 33 6.702 4.368 0.599 1.00 0.00 C ATOM 540 CG2 ILE A 33 5.143 2.417 0.857 1.00 0.00 C ATOM 541 CD1 ILE A 33 7.167 5.686 1.193 1.00 0.00 C ATOM 0 H ILE A 33 4.367 2.433 3.285 1.00 0.00 H new ATOM 0 HA ILE A 33 5.755 4.941 3.124 1.00 0.00 H new ATOM 0 HB ILE A 33 6.745 2.920 2.177 1.00 0.00 H new ATOM 0 HG12 ILE A 33 7.565 3.843 0.190 1.00 0.00 H new ATOM 0 HG13 ILE A 33 6.030 4.575 -0.234 1.00 0.00 H new ATOM 0 HG21 ILE A 33 5.776 1.852 0.173 1.00 0.00 H new ATOM 0 HG22 ILE A 33 4.687 1.736 1.575 1.00 0.00 H new ATOM 0 HG23 ILE A 33 4.362 2.926 0.292 1.00 0.00 H new ATOM 0 HD11 ILE A 33 7.662 6.278 0.423 1.00 0.00 H new ATOM 0 HD12 ILE A 33 6.307 6.236 1.577 1.00 0.00 H new ATOM 0 HD13 ILE A 33 7.866 5.492 2.007 1.00 0.00 H new ATOM 553 N ALA A 34 2.927 4.447 1.504 1.00 0.00 N ATOM 554 CA ALA A 34 1.876 5.132 0.767 1.00 0.00 C ATOM 555 C ALA A 34 1.488 6.419 1.483 1.00 0.00 C ATOM 556 O ALA A 34 1.192 7.432 0.847 1.00 0.00 O ATOM 557 CB ALA A 34 0.670 4.226 0.601 1.00 0.00 C ATOM 0 H ALA A 34 2.703 3.490 1.776 1.00 0.00 H new ATOM 0 HA ALA A 34 2.250 5.387 -0.225 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -0.107 4.753 0.048 1.00 0.00 H new ATOM 0 HB2 ALA A 34 0.961 3.330 0.053 1.00 0.00 H new ATOM 0 HB3 ALA A 34 0.289 3.944 1.583 1.00 0.00 H new ATOM 563 N ASN A 35 1.516 6.378 2.814 1.00 0.00 N ATOM 564 CA ASN A 35 1.192 7.549 3.616 1.00 0.00 C ATOM 565 C ASN A 35 2.364 8.518 3.600 1.00 0.00 C ATOM 566 O ASN A 35 2.181 9.736 3.597 1.00 0.00 O ATOM 567 CB ASN A 35 0.863 7.146 5.055 1.00 0.00 C ATOM 568 CG ASN A 35 -0.576 6.699 5.215 1.00 0.00 C ATOM 569 OD1 ASN A 35 -0.904 5.532 5.003 1.00 0.00 O ATOM 570 ND2 ASN A 35 -1.446 7.630 5.591 1.00 0.00 N ATOM 0 H ASN A 35 1.759 5.548 3.355 1.00 0.00 H new ATOM 0 HA ASN A 35 0.315 8.034 3.189 1.00 0.00 H new ATOM 0 HB2 ASN A 35 1.528 6.339 5.365 1.00 0.00 H new ATOM 0 HB3 ASN A 35 1.055 7.989 5.718 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -2.429 7.389 5.715 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -1.131 8.586 5.756 1.00 0.00 H new ATOM 577 N ALA A 36 3.574 7.964 3.570 1.00 0.00 N ATOM 578 CA ALA A 36 4.783 8.772 3.530 1.00 0.00 C ATOM 579 C ALA A 36 4.947 9.410 2.156 1.00 0.00 C ATOM 580 O ALA A 36 5.487 10.509 2.028 1.00 0.00 O ATOM 581 CB ALA A 36 5.999 7.925 3.875 1.00 0.00 C ATOM 0 H ALA A 36 3.740 6.958 3.573 1.00 0.00 H new ATOM 0 HA ALA A 36 4.696 9.566 4.272 1.00 0.00 H new ATOM 0 HB1 ALA A 36 6.895 8.544 3.841 1.00 0.00 H new ATOM 0 HB2 ALA A 36 5.882 7.511 4.877 1.00 0.00 H new ATOM 0 HB3 ALA A 36 6.092 7.112 3.155 1.00 0.00 H new ATOM 587 N LYS A 37 4.464 8.714 1.129 1.00 0.00 N ATOM 588 CA LYS A 37 4.544 9.216 -0.239 1.00 0.00 C ATOM 589 C LYS A 37 3.429 10.225 -0.496 1.00 0.00 C ATOM 590 O LYS A 37 3.679 11.365 -0.888 1.00 0.00 O ATOM 591 CB LYS A 37 4.435 8.073 -1.255 1.00 0.00 C ATOM 592 CG LYS A 37 5.563 7.062 -1.158 1.00 0.00 C ATOM 593 CD LYS A 37 6.013 6.592 -2.533 1.00 0.00 C ATOM 594 CE LYS A 37 7.447 6.088 -2.509 1.00 0.00 C ATOM 595 NZ LYS A 37 8.334 6.897 -3.390 1.00 0.00 N ATOM 0 H LYS A 37 4.014 7.803 1.219 1.00 0.00 H new ATOM 0 HA LYS A 37 5.513 9.700 -0.359 1.00 0.00 H new ATOM 0 HB2 LYS A 37 3.485 7.559 -1.110 1.00 0.00 H new ATOM 0 HB3 LYS A 37 4.420 8.493 -2.261 1.00 0.00 H new ATOM 0 HG2 LYS A 37 6.407 7.507 -0.631 1.00 0.00 H new ATOM 0 HG3 LYS A 37 5.235 6.205 -0.569 1.00 0.00 H new ATOM 0 HD2 LYS A 37 5.353 5.797 -2.881 1.00 0.00 H new ATOM 0 HD3 LYS A 37 5.927 7.413 -3.245 1.00 0.00 H new ATOM 0 HE2 LYS A 37 7.825 6.118 -1.487 1.00 0.00 H new ATOM 0 HE3 LYS A 37 7.471 5.046 -2.828 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 9.130 6.311 -3.714 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 7.794 7.232 -4.213 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 8.699 7.714 -2.859 1.00 0.00 H new ATOM 609 N THR A 38 2.194 9.785 -0.265 1.00 0.00 N ATOM 610 CA THR A 38 1.019 10.626 -0.459 1.00 0.00 C ATOM 611 C THR A 38 0.016 10.402 0.673 1.00 0.00 C ATOM 612 O THR A 38 0.382 9.920 1.744 1.00 0.00 O ATOM 613 CB THR A 38 0.370 10.321 -1.811 1.00 0.00 C ATOM 614 OG1 THR A 38 -0.714 11.200 -2.057 1.00 0.00 O ATOM 615 CG2 THR A 38 -0.153 8.905 -1.918 1.00 0.00 C ATOM 0 H THR A 38 1.982 8.842 0.060 1.00 0.00 H new ATOM 0 HA THR A 38 1.329 11.671 -0.448 1.00 0.00 H new ATOM 0 HB THR A 38 1.162 10.455 -2.548 1.00 0.00 H new ATOM 0 HG1 THR A 38 -1.522 10.678 -2.245 1.00 0.00 H new ATOM 0 HG21 THR A 38 -0.600 8.756 -2.901 1.00 0.00 H new ATOM 0 HG22 THR A 38 0.669 8.202 -1.783 1.00 0.00 H new ATOM 0 HG23 THR A 38 -0.905 8.736 -1.148 1.00 0.00 H new ATOM 623 N VAL A 39 -1.248 10.747 0.436 1.00 0.00 N ATOM 624 CA VAL A 39 -2.283 10.570 1.449 1.00 0.00 C ATOM 625 C VAL A 39 -3.683 10.722 0.855 1.00 0.00 C ATOM 626 O VAL A 39 -4.611 11.157 1.536 1.00 0.00 O ATOM 627 CB VAL A 39 -2.110 11.573 2.608 1.00 0.00 C ATOM 628 CG1 VAL A 39 -2.323 13.000 2.124 1.00 0.00 C ATOM 629 CG2 VAL A 39 -3.060 11.240 3.750 1.00 0.00 C ATOM 0 H VAL A 39 -1.577 11.148 -0.442 1.00 0.00 H new ATOM 0 HA VAL A 39 -2.173 9.557 1.835 1.00 0.00 H new ATOM 0 HB VAL A 39 -1.089 11.493 2.980 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -2.196 13.690 2.958 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -1.595 13.233 1.347 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -3.330 13.101 1.720 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -2.923 11.958 4.558 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -4.089 11.287 3.393 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -2.849 10.236 4.118 1.00 0.00 H new ATOM 639 N GLU A 40 -3.831 10.355 -0.415 1.00 0.00 N ATOM 640 CA GLU A 40 -5.121 10.450 -1.091 1.00 0.00 C ATOM 641 C GLU A 40 -5.186 9.486 -2.271 1.00 0.00 C ATOM 642 O GLU A 40 -4.358 9.545 -3.181 1.00 0.00 O ATOM 643 CB GLU A 40 -5.377 11.878 -1.582 1.00 0.00 C ATOM 644 CG GLU A 40 -4.874 12.957 -0.636 1.00 0.00 C ATOM 645 CD GLU A 40 -5.121 14.356 -1.165 1.00 0.00 C ATOM 646 OE1 GLU A 40 -4.502 14.724 -2.186 1.00 0.00 O ATOM 647 OE2 GLU A 40 -5.933 15.085 -0.557 1.00 0.00 O ATOM 0 H GLU A 40 -3.076 9.990 -0.995 1.00 0.00 H new ATOM 0 HA GLU A 40 -5.892 10.181 -0.369 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -4.899 12.009 -2.553 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -6.448 12.013 -1.734 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -5.365 12.846 0.331 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -3.806 12.819 -0.468 1.00 0.00 H new ATOM 654 N GLY A 41 -6.174 8.601 -2.249 1.00 0.00 N ATOM 655 CA GLY A 41 -6.331 7.636 -3.327 1.00 0.00 C ATOM 656 C GLY A 41 -7.193 6.451 -2.936 1.00 0.00 C ATOM 657 O GLY A 41 -7.295 6.112 -1.757 1.00 0.00 O ATOM 0 H GLY A 41 -6.870 8.532 -1.507 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -6.774 8.132 -4.191 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -5.348 7.279 -3.634 1.00 0.00 H new ATOM 661 N VAL A 42 -7.809 5.816 -3.929 1.00 0.00 N ATOM 662 CA VAL A 42 -8.659 4.658 -3.682 1.00 0.00 C ATOM 663 C VAL A 42 -7.812 3.410 -3.465 1.00 0.00 C ATOM 664 O VAL A 42 -7.112 2.954 -4.369 1.00 0.00 O ATOM 665 CB VAL A 42 -9.643 4.409 -4.843 1.00 0.00 C ATOM 666 CG1 VAL A 42 -10.791 5.404 -4.791 1.00 0.00 C ATOM 667 CG2 VAL A 42 -8.926 4.482 -6.182 1.00 0.00 C ATOM 0 H VAL A 42 -7.735 6.084 -4.910 1.00 0.00 H new ATOM 0 HA VAL A 42 -9.237 4.872 -2.783 1.00 0.00 H new ATOM 0 HB VAL A 42 -10.055 3.406 -4.734 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -11.475 5.213 -5.618 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -11.324 5.296 -3.846 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -10.398 6.417 -4.872 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -9.639 4.303 -6.987 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -8.482 5.470 -6.303 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -8.142 3.725 -6.217 1.00 0.00 H new ATOM 677 N TRP A 43 -7.865 2.881 -2.251 1.00 0.00 N ATOM 678 CA TRP A 43 -7.102 1.711 -1.881 1.00 0.00 C ATOM 679 C TRP A 43 -7.840 0.424 -2.248 1.00 0.00 C ATOM 680 O TRP A 43 -9.023 0.269 -1.946 1.00 0.00 O ATOM 681 CB TRP A 43 -6.851 1.777 -0.382 1.00 0.00 C ATOM 682 CG TRP A 43 -5.527 2.388 -0.018 1.00 0.00 C ATOM 683 CD1 TRP A 43 -5.255 3.726 0.103 1.00 0.00 C ATOM 684 CD2 TRP A 43 -4.294 1.704 0.265 1.00 0.00 C ATOM 685 NE1 TRP A 43 -3.940 3.911 0.444 1.00 0.00 N ATOM 686 CE2 TRP A 43 -3.331 2.691 0.551 1.00 0.00 C ATOM 687 CE3 TRP A 43 -3.900 0.361 0.311 1.00 0.00 C ATOM 688 CZ2 TRP A 43 -2.017 2.376 0.873 1.00 0.00 C ATOM 689 CZ3 TRP A 43 -2.589 0.066 0.631 1.00 0.00 C ATOM 690 CH2 TRP A 43 -1.670 1.066 0.908 1.00 0.00 C ATOM 0 H TRP A 43 -8.441 3.256 -1.498 1.00 0.00 H new ATOM 0 HA TRP A 43 -6.158 1.699 -2.427 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -7.649 2.354 0.086 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -6.902 0.769 0.031 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -5.972 4.519 -0.048 1.00 0.00 H new ATOM 0 HE1 TRP A 43 -3.488 4.813 0.594 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -4.607 -0.428 0.101 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -1.295 3.150 1.089 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -2.273 -0.966 0.666 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -0.655 0.795 1.157 1.00 0.00 H new ATOM 701 N THR A 44 -7.132 -0.495 -2.901 1.00 0.00 N ATOM 702 CA THR A 44 -7.720 -1.769 -3.309 1.00 0.00 C ATOM 703 C THR A 44 -6.688 -2.894 -3.238 1.00 0.00 C ATOM 704 O THR A 44 -5.496 -2.669 -3.446 1.00 0.00 O ATOM 705 CB THR A 44 -8.278 -1.664 -4.728 1.00 0.00 C ATOM 706 OG1 THR A 44 -7.392 -0.942 -5.565 1.00 0.00 O ATOM 707 CG2 THR A 44 -9.627 -0.982 -4.791 1.00 0.00 C ATOM 0 H THR A 44 -6.152 -0.382 -3.159 1.00 0.00 H new ATOM 0 HA THR A 44 -8.533 -2.002 -2.621 1.00 0.00 H new ATOM 0 HB THR A 44 -8.392 -2.693 -5.069 1.00 0.00 H new ATOM 0 HG1 THR A 44 -6.479 -1.019 -5.218 1.00 0.00 H new ATOM 0 HG21 THR A 44 -9.966 -0.940 -5.826 1.00 0.00 H new ATOM 0 HG22 THR A 44 -10.347 -1.544 -4.196 1.00 0.00 H new ATOM 0 HG23 THR A 44 -9.542 0.030 -4.396 1.00 0.00 H new ATOM 715 N TYR A 45 -7.155 -4.106 -2.946 1.00 0.00 N ATOM 716 CA TYR A 45 -6.269 -5.265 -2.851 1.00 0.00 C ATOM 717 C TYR A 45 -6.896 -6.497 -3.498 1.00 0.00 C ATOM 718 O TYR A 45 -8.102 -6.720 -3.397 1.00 0.00 O ATOM 719 CB TYR A 45 -5.915 -5.558 -1.385 1.00 0.00 C ATOM 720 CG TYR A 45 -5.331 -6.936 -1.154 1.00 0.00 C ATOM 721 CD1 TYR A 45 -4.018 -7.224 -1.504 1.00 0.00 C ATOM 722 CD2 TYR A 45 -6.094 -7.948 -0.584 1.00 0.00 C ATOM 723 CE1 TYR A 45 -3.482 -8.480 -1.293 1.00 0.00 C ATOM 724 CE2 TYR A 45 -5.565 -9.207 -0.369 1.00 0.00 C ATOM 725 CZ TYR A 45 -4.260 -9.468 -0.726 1.00 0.00 C ATOM 726 OH TYR A 45 -3.729 -10.719 -0.513 1.00 0.00 O ATOM 0 H TYR A 45 -8.139 -4.311 -2.771 1.00 0.00 H new ATOM 0 HA TYR A 45 -5.354 -5.026 -3.393 1.00 0.00 H new ATOM 0 HB2 TYR A 45 -5.202 -4.810 -1.038 1.00 0.00 H new ATOM 0 HB3 TYR A 45 -6.813 -5.449 -0.777 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -3.406 -6.453 -1.949 1.00 0.00 H new ATOM 0 HD2 TYR A 45 -7.118 -7.748 -0.304 1.00 0.00 H new ATOM 0 HE1 TYR A 45 -2.459 -8.687 -1.571 1.00 0.00 H new ATOM 0 HE2 TYR A 45 -6.171 -9.982 0.076 1.00 0.00 H new ATOM 0 HH TYR A 45 -3.074 -10.677 0.215 1.00 0.00 H new ATOM 736 N LYS A 46 -6.061 -7.299 -4.153 1.00 0.00 N ATOM 737 CA LYS A 46 -6.520 -8.517 -4.807 1.00 0.00 C ATOM 738 C LYS A 46 -5.998 -9.747 -4.070 1.00 0.00 C ATOM 739 O LYS A 46 -4.831 -9.799 -3.683 1.00 0.00 O ATOM 740 CB LYS A 46 -6.058 -8.547 -6.265 1.00 0.00 C ATOM 741 CG LYS A 46 -6.395 -7.280 -7.034 1.00 0.00 C ATOM 742 CD LYS A 46 -7.897 -7.100 -7.180 1.00 0.00 C ATOM 743 CE LYS A 46 -8.288 -5.631 -7.138 1.00 0.00 C ATOM 744 NZ LYS A 46 -9.578 -5.379 -7.837 1.00 0.00 N ATOM 0 H LYS A 46 -5.060 -7.125 -4.244 1.00 0.00 H new ATOM 0 HA LYS A 46 -7.610 -8.529 -4.783 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -4.980 -8.704 -6.293 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -6.517 -9.399 -6.766 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -5.972 -6.417 -6.519 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -5.934 -7.319 -8.021 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -8.227 -7.539 -8.121 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -8.408 -7.637 -6.381 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -8.368 -5.306 -6.101 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -7.502 -5.033 -7.600 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -9.809 -4.366 -7.786 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -9.495 -5.665 -8.833 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -10.333 -5.930 -7.381 1.00 0.00 H new ATOM 758 N ASP A 47 -6.869 -10.731 -3.875 1.00 0.00 N ATOM 759 CA ASP A 47 -6.490 -11.957 -3.178 1.00 0.00 C ATOM 760 C ASP A 47 -5.963 -13.001 -4.158 1.00 0.00 C ATOM 761 O ASP A 47 -5.125 -13.821 -3.805 1.00 0.00 O ATOM 762 CB ASP A 47 -7.685 -12.523 -2.408 1.00 0.00 C ATOM 763 CG ASP A 47 -7.337 -13.784 -1.640 1.00 0.00 C ATOM 764 OD1 ASP A 47 -6.172 -13.913 -1.208 1.00 0.00 O ATOM 765 OD2 ASP A 47 -8.232 -14.633 -1.470 1.00 0.00 O ATOM 0 H ASP A 47 -7.839 -10.705 -4.188 1.00 0.00 H new ATOM 0 HA ASP A 47 -5.695 -11.712 -2.473 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -8.056 -11.769 -1.713 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -8.494 -12.738 -3.106 1.00 0.00 H new ATOM 770 N GLU A 48 -6.466 -12.956 -5.386 1.00 0.00 N ATOM 771 CA GLU A 48 -6.055 -13.894 -6.418 1.00 0.00 C ATOM 772 C GLU A 48 -4.537 -13.899 -6.590 1.00 0.00 C ATOM 773 O GLU A 48 -3.941 -14.937 -6.866 1.00 0.00 O ATOM 774 CB GLU A 48 -6.730 -13.553 -7.749 1.00 0.00 C ATOM 775 CG GLU A 48 -7.418 -14.737 -8.404 1.00 0.00 C ATOM 776 CD GLU A 48 -6.437 -15.816 -8.837 1.00 0.00 C ATOM 777 OE1 GLU A 48 -5.499 -15.491 -9.595 1.00 0.00 O ATOM 778 OE2 GLU A 48 -6.610 -16.976 -8.418 1.00 0.00 O ATOM 0 H GLU A 48 -7.162 -12.276 -5.690 1.00 0.00 H new ATOM 0 HA GLU A 48 -6.366 -14.890 -6.104 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -7.463 -12.764 -7.583 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -5.982 -13.154 -8.434 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -8.139 -15.165 -7.707 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -7.980 -14.392 -9.272 1.00 0.00 H new ATOM 785 N ILE A 49 -3.916 -12.737 -6.431 1.00 0.00 N ATOM 786 CA ILE A 49 -2.471 -12.611 -6.572 1.00 0.00 C ATOM 787 C ILE A 49 -1.833 -11.909 -5.376 1.00 0.00 C ATOM 788 O ILE A 49 -0.618 -11.716 -5.340 1.00 0.00 O ATOM 789 CB ILE A 49 -2.089 -11.852 -7.859 1.00 0.00 C ATOM 790 CG1 ILE A 49 -2.891 -10.557 -7.978 1.00 0.00 C ATOM 791 CG2 ILE A 49 -2.302 -12.733 -9.081 1.00 0.00 C ATOM 792 CD1 ILE A 49 -4.337 -10.761 -8.382 1.00 0.00 C ATOM 0 H ILE A 49 -4.393 -11.865 -6.203 1.00 0.00 H new ATOM 0 HA ILE A 49 -2.087 -13.630 -6.626 1.00 0.00 H new ATOM 0 HB ILE A 49 -1.032 -11.593 -7.805 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -2.862 -10.035 -7.022 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -2.408 -9.909 -8.710 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -2.027 -12.181 -9.980 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -1.681 -13.625 -8.999 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -3.350 -13.025 -9.141 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -4.837 -9.795 -8.444 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -4.377 -11.254 -9.353 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -4.838 -11.382 -7.639 1.00 0.00 H new ATOM 804 N LYS A 50 -2.651 -11.528 -4.399 1.00 0.00 N ATOM 805 CA LYS A 50 -2.150 -10.844 -3.210 1.00 0.00 C ATOM 806 C LYS A 50 -1.341 -9.606 -3.589 1.00 0.00 C ATOM 807 O LYS A 50 -0.117 -9.579 -3.444 1.00 0.00 O ATOM 808 CB LYS A 50 -1.290 -11.796 -2.375 1.00 0.00 C ATOM 809 CG LYS A 50 -1.907 -13.169 -2.198 1.00 0.00 C ATOM 810 CD LYS A 50 -1.823 -13.645 -0.755 1.00 0.00 C ATOM 811 CE LYS A 50 -2.983 -14.557 -0.400 1.00 0.00 C ATOM 812 NZ LYS A 50 -3.163 -14.676 1.073 1.00 0.00 N ATOM 0 H LYS A 50 -3.660 -11.680 -4.406 1.00 0.00 H new ATOM 0 HA LYS A 50 -3.007 -10.524 -2.618 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -0.315 -11.903 -2.850 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -1.120 -11.353 -1.394 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -2.951 -13.142 -2.511 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -1.398 -13.882 -2.846 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -0.883 -14.174 -0.600 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -1.818 -12.784 -0.087 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -3.899 -14.171 -0.848 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -2.812 -15.546 -0.826 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -3.965 -15.307 1.275 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -2.298 -15.068 1.498 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -3.352 -13.736 1.477 1.00 0.00 H new ATOM 826 N THR A 51 -2.032 -8.582 -4.078 1.00 0.00 N ATOM 827 CA THR A 51 -1.375 -7.345 -4.479 1.00 0.00 C ATOM 828 C THR A 51 -2.239 -6.131 -4.161 1.00 0.00 C ATOM 829 O THR A 51 -3.405 -6.067 -4.550 1.00 0.00 O ATOM 830 CB THR A 51 -1.050 -7.379 -5.974 1.00 0.00 C ATOM 831 OG1 THR A 51 -0.240 -8.498 -6.286 1.00 0.00 O ATOM 832 CG2 THR A 51 -0.330 -6.140 -6.460 1.00 0.00 C ATOM 0 H THR A 51 -3.044 -8.585 -4.206 1.00 0.00 H new ATOM 0 HA THR A 51 -0.448 -7.259 -3.912 1.00 0.00 H new ATOM 0 HB THR A 51 -2.015 -7.438 -6.477 1.00 0.00 H new ATOM 0 HG1 THR A 51 -0.045 -8.503 -7.246 1.00 0.00 H new ATOM 0 HG21 THR A 51 -0.130 -6.230 -7.528 1.00 0.00 H new ATOM 0 HG22 THR A 51 -0.952 -5.263 -6.280 1.00 0.00 H new ATOM 0 HG23 THR A 51 0.612 -6.032 -5.923 1.00 0.00 H new ATOM 840 N PHE A 52 -1.653 -5.169 -3.457 1.00 0.00 N ATOM 841 CA PHE A 52 -2.361 -3.951 -3.088 1.00 0.00 C ATOM 842 C PHE A 52 -2.091 -2.851 -4.107 1.00 0.00 C ATOM 843 O PHE A 52 -0.987 -2.735 -4.636 1.00 0.00 O ATOM 844 CB PHE A 52 -1.939 -3.499 -1.690 1.00 0.00 C ATOM 845 CG PHE A 52 -2.973 -3.750 -0.634 1.00 0.00 C ATOM 846 CD1 PHE A 52 -3.944 -2.803 -0.364 1.00 0.00 C ATOM 847 CD2 PHE A 52 -2.973 -4.933 0.089 1.00 0.00 C ATOM 848 CE1 PHE A 52 -4.899 -3.026 0.610 1.00 0.00 C ATOM 849 CE2 PHE A 52 -3.926 -5.164 1.063 1.00 0.00 C ATOM 850 CZ PHE A 52 -4.891 -4.209 1.324 1.00 0.00 C ATOM 0 H PHE A 52 -0.688 -5.210 -3.130 1.00 0.00 H new ATOM 0 HA PHE A 52 -3.431 -4.158 -3.079 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -1.019 -4.015 -1.414 1.00 0.00 H new ATOM 0 HB3 PHE A 52 -1.712 -2.433 -1.716 1.00 0.00 H new ATOM 0 HD1 PHE A 52 -3.956 -1.878 -0.921 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -2.221 -5.682 -0.111 1.00 0.00 H new ATOM 0 HE1 PHE A 52 -5.650 -2.277 0.813 1.00 0.00 H new ATOM 0 HE2 PHE A 52 -3.917 -6.089 1.620 1.00 0.00 H new ATOM 0 HZ PHE A 52 -5.637 -4.387 2.084 1.00 0.00 H new ATOM 860 N THR A 53 -3.111 -2.060 -4.390 1.00 0.00 N ATOM 861 CA THR A 53 -2.988 -0.976 -5.362 1.00 0.00 C ATOM 862 C THR A 53 -3.795 0.254 -4.953 1.00 0.00 C ATOM 863 O THR A 53 -4.919 0.137 -4.463 1.00 0.00 O ATOM 864 CB THR A 53 -3.438 -1.455 -6.742 1.00 0.00 C ATOM 865 OG1 THR A 53 -3.143 -2.830 -6.916 1.00 0.00 O ATOM 866 CG2 THR A 53 -2.789 -0.699 -7.880 1.00 0.00 C ATOM 0 H THR A 53 -4.034 -2.144 -3.964 1.00 0.00 H new ATOM 0 HA THR A 53 -1.938 -0.687 -5.397 1.00 0.00 H new ATOM 0 HB THR A 53 -4.512 -1.274 -6.774 1.00 0.00 H new ATOM 0 HG1 THR A 53 -3.440 -3.118 -7.804 1.00 0.00 H new ATOM 0 HG21 THR A 53 -3.153 -1.090 -8.830 1.00 0.00 H new ATOM 0 HG22 THR A 53 -3.039 0.359 -7.803 1.00 0.00 H new ATOM 0 HG23 THR A 53 -1.707 -0.821 -7.828 1.00 0.00 H new ATOM 874 N VAL A 54 -3.223 1.433 -5.184 1.00 0.00 N ATOM 875 CA VAL A 54 -3.902 2.688 -4.866 1.00 0.00 C ATOM 876 C VAL A 54 -4.009 3.572 -6.108 1.00 0.00 C ATOM 877 O VAL A 54 -3.022 3.792 -6.811 1.00 0.00 O ATOM 878 CB VAL A 54 -3.203 3.459 -3.711 1.00 0.00 C ATOM 879 CG1 VAL A 54 -2.486 4.716 -4.215 1.00 0.00 C ATOM 880 CG2 VAL A 54 -4.228 3.834 -2.646 1.00 0.00 C ATOM 0 H VAL A 54 -2.294 1.547 -5.589 1.00 0.00 H new ATOM 0 HA VAL A 54 -4.905 2.431 -4.525 1.00 0.00 H new ATOM 0 HB VAL A 54 -2.448 2.801 -3.280 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -2.011 5.225 -3.376 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -1.727 4.434 -4.945 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -3.209 5.384 -4.683 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -3.733 4.374 -1.839 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -4.997 4.467 -3.088 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -4.688 2.929 -2.249 1.00 0.00 H new ATOM 890 N THR A 55 -5.210 4.075 -6.375 1.00 0.00 N ATOM 891 CA THR A 55 -5.438 4.932 -7.533 1.00 0.00 C ATOM 892 C THR A 55 -6.005 6.284 -7.113 1.00 0.00 C ATOM 893 O THR A 55 -6.923 6.357 -6.296 1.00 0.00 O ATOM 894 CB THR A 55 -6.387 4.251 -8.520 1.00 0.00 C ATOM 895 OG1 THR A 55 -5.973 2.921 -8.777 1.00 0.00 O ATOM 896 CG2 THR A 55 -6.481 4.968 -9.850 1.00 0.00 C ATOM 0 H THR A 55 -6.039 3.904 -5.806 1.00 0.00 H new ATOM 0 HA THR A 55 -4.477 5.100 -8.020 1.00 0.00 H new ATOM 0 HB THR A 55 -7.367 4.274 -8.043 1.00 0.00 H new ATOM 0 HG1 THR A 55 -6.593 2.502 -9.409 1.00 0.00 H new ATOM 0 HG21 THR A 55 -7.170 4.433 -10.504 1.00 0.00 H new ATOM 0 HG22 THR A 55 -6.845 5.983 -9.691 1.00 0.00 H new ATOM 0 HG23 THR A 55 -5.495 5.005 -10.314 1.00 0.00 H new ATOM 904 N GLU A 56 -5.453 7.352 -7.678 1.00 0.00 N ATOM 905 CA GLU A 56 -5.903 8.704 -7.365 1.00 0.00 C ATOM 906 C GLU A 56 -6.468 9.390 -8.605 1.00 0.00 C ATOM 907 O GLU A 56 -7.677 9.705 -8.606 1.00 0.00 O ATOM 908 CB GLU A 56 -4.748 9.529 -6.792 1.00 0.00 C ATOM 909 CG GLU A 56 -5.202 10.760 -6.024 1.00 0.00 C ATOM 910 CD GLU A 56 -4.244 11.926 -6.171 1.00 0.00 C ATOM 911 OE1 GLU A 56 -3.106 11.827 -5.665 1.00 0.00 O ATOM 912 OE2 GLU A 56 -4.631 12.938 -6.792 1.00 0.00 O ATOM 913 OXT GLU A 56 -5.697 9.607 -9.564 1.00 0.00 O ATOM 0 H GLU A 56 -4.692 7.308 -8.356 1.00 0.00 H new ATOM 0 HA GLU A 56 -6.694 8.633 -6.619 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -4.154 8.897 -6.131 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -4.095 9.840 -7.607 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -6.189 11.059 -6.376 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -5.303 10.508 -4.968 1.00 0.00 H new