USER MOD reduce.3.24.130724 H: found=0, std=0, add=724, rem=0, adj=25 USER MOD reduce.3.24.130724 removed 725 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 82 HIS : no HD1:sc= -0.964 X(o=-2.5,f=-2.6) USER MOD Set 1.2: A 91 HIS : no HD1:sc= -1.44 K(o=-2.5,f=-4) USER MOD Set 1.3: A 95 GLN : amide:sc= -0.12 X(o=-2.5,f=-2.8) USER MOD Set 2.1: A 45 THR OG1 : rot 56:sc= 0.332 USER MOD Set 2.2: A 46 HIS :FLIP no HD1:sc= 0.181 F(o=-0.12,f=0.51) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 165:sc= 0 (180deg=-0.0808) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= -3.56! C(o=-3.6!,f=-10!) USER MOD Single : A 23 THR OG1 : rot -31:sc= -1.02 USER MOD Single : A 25 LYS NZ :NH3+ -171:sc= -0.0185 (180deg=-0.179) USER MOD Single : A 30 GLN : amide:sc= -2.21! C(o=-2.2!,f=-5.1!) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 SER OG : rot -5:sc= 0.849 USER MOD Single : A 40 THR OG1 : rot 16:sc= 0.949 USER MOD Single : A 42 SER OG : rot -63:sc= 0.121 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 SER OG : rot 75:sc= 0.643 USER MOD Single : A 58 THR OG1 : rot -130:sc= -3.44! USER MOD Single : A 65 HIS :FLIP no HD1:sc= -1.31 F(o=-2.6,f=-1.3) USER MOD Single : A 67 GLN :FLIP amide:sc= -2.36 F(o=-4.1!,f=-2.4) USER MOD Single : A 68 THR OG1 : rot 180:sc= 0 USER MOD Single : A 70 THR OG1 : rot -67:sc= 1.6 USER MOD Single : A 73 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 75 SER OG : rot 180:sc= -0.104 USER MOD Single : A 76 SER OG : rot 180:sc= 0 USER MOD Single : A 77 THR OG1 : rot 97:sc= 1.11 USER MOD Single : A 84 THR OG1 : rot -160:sc= -0.823 USER MOD Single : A 86 HIS : no HD1:sc= -0.554 X(o=-0.55,f=-0.24) USER MOD ----------------------------------------------------------------- ATOM 59 N LEU A 6 -12.461 5.250 -6.802 1.00 0.30 N ATOM 60 CA LEU A 6 -11.617 4.419 -7.638 1.00 0.23 C ATOM 61 C LEU A 6 -11.377 3.063 -6.980 1.00 0.22 C ATOM 62 O LEU A 6 -11.887 2.041 -7.435 1.00 0.31 O ATOM 63 CB LEU A 6 -10.286 5.133 -7.863 1.00 0.21 C ATOM 64 CG LEU A 6 -9.164 4.289 -8.467 1.00 0.23 C ATOM 65 CD1 LEU A 6 -9.558 3.764 -9.838 1.00 0.29 C ATOM 66 CD2 LEU A 6 -7.890 5.114 -8.553 1.00 0.29 C ATOM 0 HA LEU A 6 -12.113 4.250 -8.594 1.00 0.23 H new ATOM 0 HB2 LEU A 6 -10.461 5.988 -8.516 1.00 0.21 H new ATOM 0 HB3 LEU A 6 -9.942 5.527 -6.907 1.00 0.21 H new ATOM 0 HG LEU A 6 -8.986 3.429 -7.821 1.00 0.23 H new ATOM 0 HD11 LEU A 6 -8.743 3.167 -10.247 1.00 0.29 H new ATOM 0 HD12 LEU A 6 -10.451 3.146 -9.748 1.00 0.29 H new ATOM 0 HD13 LEU A 6 -9.762 4.603 -10.504 1.00 0.29 H new ATOM 0 HD21 LEU A 6 -7.093 4.508 -8.984 1.00 0.29 H new ATOM 0 HD22 LEU A 6 -8.064 5.987 -9.182 1.00 0.29 H new ATOM 0 HD23 LEU A 6 -7.599 5.439 -7.554 1.00 0.29 H new ATOM 78 N LEU A 7 -10.618 3.071 -5.894 1.00 0.16 N ATOM 79 CA LEU A 7 -10.254 1.843 -5.209 1.00 0.15 C ATOM 80 C LEU A 7 -11.382 1.360 -4.324 1.00 0.20 C ATOM 81 O LEU A 7 -11.583 0.171 -4.164 1.00 0.22 O ATOM 82 CB LEU A 7 -9.007 2.064 -4.369 1.00 0.14 C ATOM 83 CG LEU A 7 -7.899 1.038 -4.588 1.00 0.15 C ATOM 84 CD1 LEU A 7 -8.327 -0.296 -4.006 1.00 0.17 C ATOM 85 CD2 LEU A 7 -7.585 0.898 -6.071 1.00 0.19 C ATOM 0 H LEU A 7 -10.242 3.918 -5.468 1.00 0.16 H new ATOM 0 HA LEU A 7 -10.055 1.082 -5.964 1.00 0.15 H new ATOM 0 HB2 LEU A 7 -8.612 3.057 -4.585 1.00 0.14 H new ATOM 0 HB3 LEU A 7 -9.289 2.055 -3.316 1.00 0.14 H new ATOM 0 HG LEU A 7 -6.994 1.375 -4.083 1.00 0.15 H new ATOM 0 HD11 LEU A 7 -7.537 -1.031 -4.161 1.00 0.17 H new ATOM 0 HD12 LEU A 7 -8.514 -0.184 -2.938 1.00 0.17 H new ATOM 0 HD13 LEU A 7 -9.238 -0.633 -4.500 1.00 0.17 H new ATOM 0 HD21 LEU A 7 -6.793 0.162 -6.207 1.00 0.19 H new ATOM 0 HD22 LEU A 7 -8.479 0.572 -6.603 1.00 0.19 H new ATOM 0 HD23 LEU A 7 -7.259 1.860 -6.466 1.00 0.19 H new ATOM 97 N THR A 8 -12.115 2.291 -3.758 1.00 0.24 N ATOM 98 CA THR A 8 -13.223 1.978 -2.865 1.00 0.31 C ATOM 99 C THR A 8 -14.231 1.046 -3.543 1.00 0.35 C ATOM 100 O THR A 8 -14.815 0.169 -2.906 1.00 0.38 O ATOM 101 CB THR A 8 -13.906 3.278 -2.408 1.00 0.36 C ATOM 102 OG1 THR A 8 -13.025 4.005 -1.538 1.00 0.38 O ATOM 103 CG2 THR A 8 -15.225 3.015 -1.699 1.00 0.45 C ATOM 0 H THR A 8 -11.965 3.290 -3.900 1.00 0.24 H new ATOM 0 HA THR A 8 -12.829 1.458 -1.992 1.00 0.31 H new ATOM 0 HB THR A 8 -14.125 3.867 -3.299 1.00 0.36 H new ATOM 0 HG1 THR A 8 -13.461 4.834 -1.249 1.00 0.38 H new ATOM 0 HG21 THR A 8 -15.670 3.962 -1.395 1.00 0.45 H new ATOM 0 HG22 THR A 8 -15.904 2.496 -2.375 1.00 0.45 H new ATOM 0 HG23 THR A 8 -15.048 2.398 -0.818 1.00 0.45 H new ATOM 111 N SER A 9 -14.379 1.208 -4.851 1.00 0.36 N ATOM 112 CA SER A 9 -15.265 0.364 -5.636 1.00 0.42 C ATOM 113 C SER A 9 -14.675 -1.044 -5.801 1.00 0.39 C ATOM 114 O SER A 9 -15.385 -1.994 -6.129 1.00 0.43 O ATOM 115 CB SER A 9 -15.519 1.027 -6.987 1.00 0.49 C ATOM 116 OG SER A 9 -16.311 2.194 -6.832 1.00 1.16 O ATOM 0 H SER A 9 -13.892 1.922 -5.393 1.00 0.36 H new ATOM 0 HA SER A 9 -16.216 0.251 -5.116 1.00 0.42 H new ATOM 0 HB2 SER A 9 -14.569 1.286 -7.455 1.00 0.49 H new ATOM 0 HB3 SER A 9 -16.022 0.326 -7.653 1.00 0.49 H new ATOM 0 HG SER A 9 -16.462 2.606 -7.708 1.00 1.16 H new ATOM 122 N LYS A 10 -13.373 -1.166 -5.561 1.00 0.33 N ATOM 123 CA LYS A 10 -12.705 -2.461 -5.519 1.00 0.31 C ATOM 124 C LYS A 10 -13.111 -3.175 -4.244 1.00 0.28 C ATOM 125 O LYS A 10 -13.683 -4.262 -4.285 1.00 0.29 O ATOM 126 CB LYS A 10 -11.172 -2.273 -5.537 1.00 0.27 C ATOM 127 CG LYS A 10 -10.339 -3.504 -5.912 1.00 0.34 C ATOM 128 CD LYS A 10 -11.149 -4.784 -5.966 1.00 0.75 C ATOM 129 CE LYS A 10 -11.718 -5.047 -7.344 1.00 0.63 C ATOM 130 NZ LYS A 10 -10.668 -5.491 -8.302 1.00 0.77 N ATOM 0 H LYS A 10 -12.754 -0.373 -5.391 1.00 0.33 H new ATOM 0 HA LYS A 10 -12.995 -3.048 -6.390 1.00 0.31 H new ATOM 0 HB2 LYS A 10 -10.934 -1.473 -6.238 1.00 0.27 H new ATOM 0 HB3 LYS A 10 -10.857 -1.935 -4.549 1.00 0.27 H new ATOM 0 HG2 LYS A 10 -9.873 -3.336 -6.883 1.00 0.34 H new ATOM 0 HG3 LYS A 10 -9.533 -3.623 -5.188 1.00 0.34 H new ATOM 0 HD2 LYS A 10 -10.519 -5.623 -5.670 1.00 0.75 H new ATOM 0 HD3 LYS A 10 -11.964 -4.726 -5.244 1.00 0.75 H new ATOM 0 HE2 LYS A 10 -12.494 -5.809 -7.277 1.00 0.63 H new ATOM 0 HE3 LYS A 10 -12.193 -4.141 -7.720 1.00 0.63 H new ATOM 0 HZ1 LYS A 10 -11.118 -5.900 -9.146 1.00 0.77 H new ATOM 0 HZ2 LYS A 10 -10.086 -4.676 -8.581 1.00 0.77 H new ATOM 0 HZ3 LYS A 10 -10.066 -6.208 -7.849 1.00 0.77 H new ATOM 144 N LEU A 11 -12.840 -2.531 -3.116 1.00 0.24 N ATOM 145 CA LEU A 11 -13.082 -3.129 -1.804 1.00 0.23 C ATOM 146 C LEU A 11 -14.541 -3.504 -1.642 1.00 0.27 C ATOM 147 O LEU A 11 -14.879 -4.415 -0.889 1.00 0.28 O ATOM 148 CB LEU A 11 -12.662 -2.188 -0.670 1.00 0.21 C ATOM 149 CG LEU A 11 -11.187 -1.786 -0.660 1.00 0.17 C ATOM 150 CD1 LEU A 11 -10.339 -2.924 -1.185 1.00 0.16 C ATOM 151 CD2 LEU A 11 -10.959 -0.535 -1.481 1.00 0.19 C ATOM 0 H LEU A 11 -12.450 -1.589 -3.081 1.00 0.24 H new ATOM 0 HA LEU A 11 -12.473 -4.031 -1.745 1.00 0.23 H new ATOM 0 HB2 LEU A 11 -13.267 -1.283 -0.730 1.00 0.21 H new ATOM 0 HB3 LEU A 11 -12.897 -2.666 0.281 1.00 0.21 H new ATOM 0 HG LEU A 11 -10.896 -1.570 0.368 1.00 0.17 H new ATOM 0 HD11 LEU A 11 -9.289 -2.630 -1.175 1.00 0.16 H new ATOM 0 HD12 LEU A 11 -10.476 -3.802 -0.553 1.00 0.16 H new ATOM 0 HD13 LEU A 11 -10.640 -3.161 -2.206 1.00 0.16 H new ATOM 0 HD21 LEU A 11 -9.902 -0.272 -1.457 1.00 0.19 H new ATOM 0 HD22 LEU A 11 -11.264 -0.716 -2.512 1.00 0.19 H new ATOM 0 HD23 LEU A 11 -11.547 0.284 -1.067 1.00 0.19 H new ATOM 163 N ALA A 12 -15.394 -2.795 -2.356 1.00 0.30 N ATOM 164 CA ALA A 12 -16.817 -3.096 -2.394 1.00 0.35 C ATOM 165 C ALA A 12 -17.066 -4.555 -2.767 1.00 0.36 C ATOM 166 O ALA A 12 -18.012 -5.181 -2.285 1.00 0.40 O ATOM 167 CB ALA A 12 -17.491 -2.187 -3.404 1.00 0.38 C ATOM 0 H ALA A 12 -15.123 -1.994 -2.927 1.00 0.30 H new ATOM 0 HA ALA A 12 -17.233 -2.928 -1.401 1.00 0.35 H new ATOM 0 HB1 ALA A 12 -18.558 -2.408 -3.437 1.00 0.38 H new ATOM 0 HB2 ALA A 12 -17.345 -1.147 -3.112 1.00 0.38 H new ATOM 0 HB3 ALA A 12 -17.056 -2.352 -4.390 1.00 0.38 H new ATOM 173 N GLY A 13 -16.211 -5.085 -3.629 1.00 0.35 N ATOM 174 CA GLY A 13 -16.354 -6.449 -4.093 1.00 0.37 C ATOM 175 C GLY A 13 -15.677 -7.455 -3.180 1.00 0.34 C ATOM 176 O GLY A 13 -15.843 -8.664 -3.346 1.00 0.38 O ATOM 0 H GLY A 13 -15.411 -4.587 -4.019 1.00 0.35 H new ATOM 0 HA2 GLY A 13 -17.414 -6.692 -4.171 1.00 0.37 H new ATOM 0 HA3 GLY A 13 -15.933 -6.533 -5.095 1.00 0.37 H new ATOM 180 N LEU A 14 -14.912 -6.966 -2.215 1.00 0.29 N ATOM 181 CA LEU A 14 -14.179 -7.832 -1.319 1.00 0.26 C ATOM 182 C LEU A 14 -14.793 -7.875 0.046 1.00 0.26 C ATOM 183 O LEU A 14 -15.706 -7.117 0.383 1.00 0.29 O ATOM 184 CB LEU A 14 -12.752 -7.354 -1.129 1.00 0.23 C ATOM 185 CG LEU A 14 -11.822 -7.503 -2.314 1.00 0.24 C ATOM 186 CD1 LEU A 14 -12.269 -8.634 -3.221 1.00 0.28 C ATOM 187 CD2 LEU A 14 -11.726 -6.188 -3.037 1.00 0.24 C ATOM 0 H LEU A 14 -14.786 -5.970 -2.037 1.00 0.29 H new ATOM 0 HA LEU A 14 -14.205 -8.818 -1.783 1.00 0.26 H new ATOM 0 HB2 LEU A 14 -12.780 -6.301 -0.849 1.00 0.23 H new ATOM 0 HB3 LEU A 14 -12.321 -7.896 -0.288 1.00 0.23 H new ATOM 0 HG LEU A 14 -10.825 -7.771 -1.965 1.00 0.24 H new ATOM 0 HD11 LEU A 14 -11.583 -8.718 -4.064 1.00 0.28 H new ATOM 0 HD12 LEU A 14 -12.273 -9.569 -2.661 1.00 0.28 H new ATOM 0 HD13 LEU A 14 -13.274 -8.429 -3.591 1.00 0.28 H new ATOM 0 HD21 LEU A 14 -11.057 -6.291 -3.891 1.00 0.24 H new ATOM 0 HD22 LEU A 14 -12.715 -5.891 -3.384 1.00 0.24 H new ATOM 0 HD23 LEU A 14 -11.336 -5.428 -2.360 1.00 0.24 H new ATOM 199 N THR A 15 -14.256 -8.777 0.815 1.00 0.25 N ATOM 200 CA THR A 15 -14.463 -8.811 2.234 1.00 0.26 C ATOM 201 C THR A 15 -13.260 -8.135 2.844 1.00 0.24 C ATOM 202 O THR A 15 -12.271 -7.957 2.137 1.00 0.21 O ATOM 203 CB THR A 15 -14.561 -10.262 2.726 1.00 0.28 C ATOM 204 OG1 THR A 15 -13.288 -10.910 2.579 1.00 0.27 O ATOM 205 CG2 THR A 15 -15.601 -11.014 1.913 1.00 0.31 C ATOM 0 H THR A 15 -13.652 -9.522 0.468 1.00 0.25 H new ATOM 0 HA THR A 15 -15.390 -8.311 2.513 1.00 0.26 H new ATOM 0 HB THR A 15 -14.852 -10.261 3.776 1.00 0.28 H new ATOM 0 HG1 THR A 15 -13.353 -11.835 2.895 1.00 0.27 H new ATOM 0 HG21 THR A 15 -15.665 -12.043 2.267 1.00 0.31 H new ATOM 0 HG22 THR A 15 -16.571 -10.530 2.026 1.00 0.31 H new ATOM 0 HG23 THR A 15 -15.314 -11.010 0.862 1.00 0.31 H new ATOM 213 N ALA A 16 -13.314 -7.763 4.110 1.00 0.26 N ATOM 214 CA ALA A 16 -12.197 -7.056 4.733 1.00 0.26 C ATOM 215 C ALA A 16 -10.869 -7.749 4.431 1.00 0.23 C ATOM 216 O ALA A 16 -9.879 -7.093 4.139 1.00 0.23 O ATOM 217 CB ALA A 16 -12.417 -6.941 6.231 1.00 0.31 C ATOM 0 H ALA A 16 -14.109 -7.934 4.726 1.00 0.26 H new ATOM 0 HA ALA A 16 -12.150 -6.052 4.311 1.00 0.26 H new ATOM 0 HB1 ALA A 16 -11.578 -6.412 6.683 1.00 0.31 H new ATOM 0 HB2 ALA A 16 -13.338 -6.390 6.422 1.00 0.31 H new ATOM 0 HB3 ALA A 16 -12.494 -7.938 6.665 1.00 0.31 H new ATOM 223 N THR A 17 -10.883 -9.079 4.441 1.00 0.24 N ATOM 224 CA THR A 17 -9.699 -9.877 4.167 1.00 0.24 C ATOM 225 C THR A 17 -9.226 -9.719 2.721 1.00 0.22 C ATOM 226 O THR A 17 -8.037 -9.544 2.466 1.00 0.28 O ATOM 227 CB THR A 17 -9.970 -11.365 4.448 1.00 0.27 C ATOM 228 OG1 THR A 17 -10.480 -11.529 5.778 1.00 0.34 O ATOM 229 CG2 THR A 17 -8.701 -12.180 4.284 1.00 0.30 C ATOM 0 H THR A 17 -11.717 -9.631 4.640 1.00 0.24 H new ATOM 0 HA THR A 17 -8.913 -9.514 4.829 1.00 0.24 H new ATOM 0 HB THR A 17 -10.710 -11.720 3.731 1.00 0.27 H new ATOM 0 HG1 THR A 17 -10.651 -12.479 5.948 1.00 0.34 H new ATOM 0 HG21 THR A 17 -8.914 -13.230 4.487 1.00 0.30 H new ATOM 0 HG22 THR A 17 -8.331 -12.076 3.264 1.00 0.30 H new ATOM 0 HG23 THR A 17 -7.945 -11.821 4.983 1.00 0.30 H new ATOM 237 N GLU A 18 -10.149 -9.779 1.775 1.00 0.20 N ATOM 238 CA GLU A 18 -9.808 -9.661 0.380 1.00 0.19 C ATOM 239 C GLU A 18 -9.443 -8.224 0.047 1.00 0.17 C ATOM 240 O GLU A 18 -8.674 -7.964 -0.874 1.00 0.16 O ATOM 241 CB GLU A 18 -10.974 -10.140 -0.462 1.00 0.23 C ATOM 242 CG GLU A 18 -11.356 -11.584 -0.223 1.00 0.27 C ATOM 243 CD GLU A 18 -12.546 -12.004 -1.055 1.00 0.33 C ATOM 244 OE1 GLU A 18 -12.356 -12.769 -2.020 1.00 0.47 O ATOM 245 OE2 GLU A 18 -13.676 -11.566 -0.753 1.00 0.43 O ATOM 0 H GLU A 18 -11.144 -9.910 1.957 1.00 0.20 H new ATOM 0 HA GLU A 18 -8.940 -10.282 0.160 1.00 0.19 H new ATOM 0 HB2 GLU A 18 -11.839 -9.508 -0.259 1.00 0.23 H new ATOM 0 HB3 GLU A 18 -10.725 -10.011 -1.515 1.00 0.23 H new ATOM 0 HG2 GLU A 18 -10.507 -12.226 -0.456 1.00 0.27 H new ATOM 0 HG3 GLU A 18 -11.584 -11.728 0.833 1.00 0.27 H new ATOM 252 N GLN A 19 -10.003 -7.298 0.810 1.00 0.16 N ATOM 253 CA GLN A 19 -9.637 -5.899 0.716 1.00 0.16 C ATOM 254 C GLN A 19 -8.183 -5.718 1.116 1.00 0.15 C ATOM 255 O GLN A 19 -7.460 -4.907 0.537 1.00 0.17 O ATOM 256 CB GLN A 19 -10.547 -5.077 1.615 1.00 0.18 C ATOM 257 CG GLN A 19 -11.997 -5.200 1.229 1.00 0.20 C ATOM 258 CD GLN A 19 -12.937 -4.504 2.179 1.00 0.23 C ATOM 259 OE1 GLN A 19 -12.641 -4.335 3.357 1.00 0.25 O ATOM 260 NE2 GLN A 19 -14.097 -4.135 1.673 1.00 0.24 N ATOM 0 H GLN A 19 -10.720 -7.497 1.508 1.00 0.16 H new ATOM 0 HA GLN A 19 -9.756 -5.557 -0.312 1.00 0.16 H new ATOM 0 HB2 GLN A 19 -10.420 -5.399 2.648 1.00 0.18 H new ATOM 0 HB3 GLN A 19 -10.249 -4.030 1.569 1.00 0.18 H new ATOM 0 HG2 GLN A 19 -12.134 -4.788 0.229 1.00 0.20 H new ATOM 0 HG3 GLN A 19 -12.262 -6.256 1.178 1.00 0.20 H new ATOM 0 HE21 GLN A 19 -14.298 -4.297 0.686 1.00 0.24 H new ATOM 0 HE22 GLN A 19 -14.794 -3.688 2.268 1.00 0.24 H new ATOM 269 N ARG A 20 -7.765 -6.480 2.119 1.00 0.18 N ATOM 270 CA ARG A 20 -6.350 -6.549 2.477 1.00 0.22 C ATOM 271 C ARG A 20 -5.569 -7.049 1.278 1.00 0.18 C ATOM 272 O ARG A 20 -4.589 -6.445 0.860 1.00 0.24 O ATOM 273 CB ARG A 20 -6.107 -7.513 3.645 1.00 0.38 C ATOM 274 CG ARG A 20 -7.173 -7.457 4.713 1.00 0.64 C ATOM 275 CD ARG A 20 -6.914 -8.433 5.848 1.00 0.46 C ATOM 276 NE ARG A 20 -5.704 -8.115 6.610 1.00 0.96 N ATOM 277 CZ ARG A 20 -5.231 -8.878 7.599 1.00 1.11 C ATOM 278 NH1 ARG A 20 -5.855 -9.999 7.933 1.00 0.94 N ATOM 279 NH2 ARG A 20 -4.141 -8.520 8.260 1.00 1.77 N ATOM 0 H ARG A 20 -8.378 -7.055 2.696 1.00 0.18 H new ATOM 0 HA ARG A 20 -6.028 -5.552 2.777 1.00 0.22 H new ATOM 0 HB2 ARG A 20 -6.047 -8.530 3.258 1.00 0.38 H new ATOM 0 HB3 ARG A 20 -5.141 -7.286 4.096 1.00 0.38 H new ATOM 0 HG2 ARG A 20 -7.227 -6.445 5.114 1.00 0.64 H new ATOM 0 HG3 ARG A 20 -8.143 -7.675 4.265 1.00 0.64 H new ATOM 0 HD2 ARG A 20 -7.771 -8.435 6.521 1.00 0.46 H new ATOM 0 HD3 ARG A 20 -6.826 -9.440 5.441 1.00 0.46 H new ATOM 0 HE ARG A 20 -5.195 -7.264 6.372 1.00 0.96 H new ATOM 0 HH11 ARG A 20 -6.699 -10.281 7.434 1.00 0.94 H new ATOM 0 HH12 ARG A 20 -5.491 -10.579 8.689 1.00 0.94 H new ATOM 0 HH21 ARG A 20 -3.657 -7.656 8.015 1.00 1.77 H new ATOM 0 HH22 ARG A 20 -3.786 -9.108 9.014 1.00 1.77 H new ATOM 293 N ALA A 21 -6.065 -8.140 0.710 1.00 0.19 N ATOM 294 CA ALA A 21 -5.379 -8.857 -0.362 1.00 0.19 C ATOM 295 C ALA A 21 -5.171 -8.003 -1.608 1.00 0.16 C ATOM 296 O ALA A 21 -4.089 -8.013 -2.198 1.00 0.19 O ATOM 297 CB ALA A 21 -6.150 -10.120 -0.715 1.00 0.21 C ATOM 0 H ALA A 21 -6.957 -8.556 0.979 1.00 0.19 H new ATOM 0 HA ALA A 21 -4.388 -9.117 0.010 1.00 0.19 H new ATOM 0 HB1 ALA A 21 -5.633 -10.650 -1.515 1.00 0.21 H new ATOM 0 HB2 ALA A 21 -6.216 -10.763 0.163 1.00 0.21 H new ATOM 0 HB3 ALA A 21 -7.154 -9.853 -1.046 1.00 0.21 H new ATOM 303 N VAL A 22 -6.190 -7.258 -1.993 1.00 0.12 N ATOM 304 CA VAL A 22 -6.158 -6.526 -3.254 1.00 0.12 C ATOM 305 C VAL A 22 -5.108 -5.422 -3.259 1.00 0.08 C ATOM 306 O VAL A 22 -4.399 -5.251 -4.250 1.00 0.10 O ATOM 307 CB VAL A 22 -7.535 -5.936 -3.627 1.00 0.15 C ATOM 308 CG1 VAL A 22 -8.487 -7.035 -4.067 1.00 0.19 C ATOM 309 CG2 VAL A 22 -8.127 -5.163 -2.460 1.00 0.16 C ATOM 0 H VAL A 22 -7.049 -7.141 -1.456 1.00 0.12 H new ATOM 0 HA VAL A 22 -5.884 -7.263 -4.009 1.00 0.12 H new ATOM 0 HB VAL A 22 -7.391 -5.246 -4.459 1.00 0.15 H new ATOM 0 HG11 VAL A 22 -9.452 -6.599 -4.326 1.00 0.19 H new ATOM 0 HG12 VAL A 22 -8.075 -7.546 -4.937 1.00 0.19 H new ATOM 0 HG13 VAL A 22 -8.618 -7.750 -3.255 1.00 0.19 H new ATOM 0 HG21 VAL A 22 -9.097 -4.757 -2.747 1.00 0.16 H new ATOM 0 HG22 VAL A 22 -8.251 -5.830 -1.607 1.00 0.16 H new ATOM 0 HG23 VAL A 22 -7.458 -4.347 -2.188 1.00 0.16 H new ATOM 319 N THR A 23 -4.990 -4.666 -2.181 1.00 0.06 N ATOM 320 CA THR A 23 -3.951 -3.661 -2.137 1.00 0.04 C ATOM 321 C THR A 23 -2.712 -4.151 -1.430 1.00 0.05 C ATOM 322 O THR A 23 -1.692 -3.504 -1.484 1.00 0.11 O ATOM 323 CB THR A 23 -4.410 -2.319 -1.575 1.00 0.06 C ATOM 324 OG1 THR A 23 -3.308 -1.417 -1.482 1.00 0.09 O ATOM 325 CG2 THR A 23 -5.081 -2.452 -0.226 1.00 0.05 C ATOM 0 H THR A 23 -5.581 -4.726 -1.352 1.00 0.06 H new ATOM 0 HA THR A 23 -3.695 -3.480 -3.181 1.00 0.04 H new ATOM 0 HB THR A 23 -5.152 -1.924 -2.269 1.00 0.06 H new ATOM 0 HG1 THR A 23 -2.485 -1.922 -1.314 1.00 0.09 H new ATOM 0 HG21 THR A 23 -5.387 -1.467 0.127 1.00 0.05 H new ATOM 0 HG22 THR A 23 -5.957 -3.094 -0.317 1.00 0.05 H new ATOM 0 HG23 THR A 23 -4.382 -2.891 0.486 1.00 0.05 H new ATOM 333 N ARG A 24 -2.768 -5.319 -0.810 1.00 0.04 N ATOM 334 CA ARG A 24 -1.533 -5.996 -0.425 1.00 0.05 C ATOM 335 C ARG A 24 -0.784 -6.314 -1.702 1.00 0.08 C ATOM 336 O ARG A 24 0.417 -6.557 -1.711 1.00 0.17 O ATOM 337 CB ARG A 24 -1.827 -7.275 0.362 1.00 0.06 C ATOM 338 CG ARG A 24 -0.597 -8.112 0.655 1.00 0.17 C ATOM 339 CD ARG A 24 -0.933 -9.589 0.665 1.00 0.27 C ATOM 340 NE ARG A 24 0.257 -10.429 0.776 1.00 1.17 N ATOM 341 CZ ARG A 24 0.739 -11.175 -0.222 1.00 1.52 C ATOM 342 NH1 ARG A 24 0.162 -11.158 -1.418 1.00 1.37 N ATOM 343 NH2 ARG A 24 1.809 -11.928 -0.025 1.00 2.38 N ATOM 0 H ARG A 24 -3.628 -5.810 -0.566 1.00 0.04 H new ATOM 0 HA ARG A 24 -0.936 -5.357 0.226 1.00 0.05 H new ATOM 0 HB2 ARG A 24 -2.306 -7.008 1.304 1.00 0.06 H new ATOM 0 HB3 ARG A 24 -2.541 -7.879 -0.199 1.00 0.06 H new ATOM 0 HG2 ARG A 24 0.168 -7.915 -0.096 1.00 0.17 H new ATOM 0 HG3 ARG A 24 -0.179 -7.824 1.620 1.00 0.17 H new ATOM 0 HD2 ARG A 24 -1.603 -9.801 1.498 1.00 0.27 H new ATOM 0 HD3 ARG A 24 -1.470 -9.843 -0.249 1.00 0.27 H new ATOM 0 HE ARG A 24 0.749 -10.447 1.669 1.00 1.17 H new ATOM 0 HH11 ARG A 24 -0.657 -10.572 -1.581 1.00 1.37 H new ATOM 0 HH12 ARG A 24 0.538 -11.731 -2.174 1.00 1.37 H new ATOM 0 HH21 ARG A 24 2.264 -11.938 0.888 1.00 2.38 H new ATOM 0 HH22 ARG A 24 2.178 -12.498 -0.786 1.00 2.38 H new ATOM 357 N LYS A 25 -1.540 -6.263 -2.782 1.00 0.05 N ATOM 358 CA LYS A 25 -1.039 -6.413 -4.110 1.00 0.08 C ATOM 359 C LYS A 25 -0.773 -5.024 -4.710 1.00 0.07 C ATOM 360 O LYS A 25 0.201 -4.831 -5.432 1.00 0.11 O ATOM 361 CB LYS A 25 -2.084 -7.207 -4.907 1.00 0.12 C ATOM 362 CG LYS A 25 -2.169 -6.879 -6.383 1.00 0.22 C ATOM 363 CD LYS A 25 -0.885 -7.207 -7.130 1.00 0.50 C ATOM 364 CE LYS A 25 -0.955 -6.747 -8.576 1.00 0.68 C ATOM 365 NZ LYS A 25 -2.096 -7.363 -9.305 1.00 1.33 N ATOM 0 H LYS A 25 -2.548 -6.111 -2.745 1.00 0.05 H new ATOM 0 HA LYS A 25 -0.094 -6.955 -4.133 1.00 0.08 H new ATOM 0 HB2 LYS A 25 -1.865 -8.270 -4.801 1.00 0.12 H new ATOM 0 HB3 LYS A 25 -3.063 -7.037 -4.458 1.00 0.12 H new ATOM 0 HG2 LYS A 25 -2.995 -7.433 -6.828 1.00 0.22 H new ATOM 0 HG3 LYS A 25 -2.395 -5.819 -6.504 1.00 0.22 H new ATOM 0 HD2 LYS A 25 -0.041 -6.728 -6.634 1.00 0.50 H new ATOM 0 HD3 LYS A 25 -0.706 -8.282 -7.096 1.00 0.50 H new ATOM 0 HE2 LYS A 25 -1.050 -5.662 -8.606 1.00 0.68 H new ATOM 0 HE3 LYS A 25 -0.023 -7.000 -9.082 1.00 0.68 H new ATOM 0 HZ1 LYS A 25 -2.019 -7.145 -10.319 1.00 1.33 H new ATOM 0 HZ2 LYS A 25 -2.078 -8.394 -9.171 1.00 1.33 H new ATOM 0 HZ3 LYS A 25 -2.990 -6.982 -8.936 1.00 1.33 H new ATOM 379 N LEU A 26 -1.631 -4.046 -4.386 1.00 0.04 N ATOM 380 CA LEU A 26 -1.476 -2.686 -4.901 1.00 0.04 C ATOM 381 C LEU A 26 -0.295 -1.958 -4.252 1.00 0.04 C ATOM 382 O LEU A 26 0.573 -1.470 -4.967 1.00 0.04 O ATOM 383 CB LEU A 26 -2.791 -1.904 -4.734 1.00 0.04 C ATOM 384 CG LEU A 26 -2.781 -0.425 -5.129 1.00 0.04 C ATOM 385 CD1 LEU A 26 -2.248 0.404 -3.982 1.00 0.05 C ATOM 386 CD2 LEU A 26 -1.988 -0.193 -6.405 1.00 0.04 C ATOM 0 H LEU A 26 -2.435 -4.175 -3.772 1.00 0.04 H new ATOM 0 HA LEU A 26 -1.248 -2.750 -5.965 1.00 0.04 H new ATOM 0 HB2 LEU A 26 -3.559 -2.406 -5.323 1.00 0.04 H new ATOM 0 HB3 LEU A 26 -3.094 -1.973 -3.689 1.00 0.04 H new ATOM 0 HG LEU A 26 -3.804 -0.112 -5.338 1.00 0.04 H new ATOM 0 HD11 LEU A 26 -2.242 1.456 -4.266 1.00 0.05 H new ATOM 0 HD12 LEU A 26 -2.885 0.268 -3.108 1.00 0.05 H new ATOM 0 HD13 LEU A 26 -1.233 0.086 -3.745 1.00 0.05 H new ATOM 0 HD21 LEU A 26 -2.003 0.868 -6.655 1.00 0.04 H new ATOM 0 HD22 LEU A 26 -0.958 -0.517 -6.257 1.00 0.04 H new ATOM 0 HD23 LEU A 26 -2.434 -0.764 -7.219 1.00 0.04 H new ATOM 398 N VAL A 27 -0.250 -1.877 -2.917 1.00 0.04 N ATOM 399 CA VAL A 27 0.867 -1.203 -2.246 1.00 0.04 C ATOM 400 C VAL A 27 2.172 -1.848 -2.686 1.00 0.05 C ATOM 401 O VAL A 27 3.188 -1.186 -2.891 1.00 0.05 O ATOM 402 CB VAL A 27 0.770 -1.232 -0.693 1.00 0.05 C ATOM 403 CG1 VAL A 27 0.570 -2.638 -0.176 1.00 0.07 C ATOM 404 CG2 VAL A 27 2.022 -0.639 -0.065 1.00 0.05 C ATOM 0 H VAL A 27 -0.958 -2.261 -2.291 1.00 0.04 H new ATOM 0 HA VAL A 27 0.827 -0.154 -2.538 1.00 0.04 H new ATOM 0 HB VAL A 27 -0.096 -0.632 -0.414 1.00 0.05 H new ATOM 0 HG11 VAL A 27 0.507 -2.620 0.912 1.00 0.07 H new ATOM 0 HG12 VAL A 27 -0.352 -3.049 -0.586 1.00 0.07 H new ATOM 0 HG13 VAL A 27 1.411 -3.261 -0.480 1.00 0.07 H new ATOM 0 HG21 VAL A 27 1.933 -0.669 1.021 1.00 0.05 H new ATOM 0 HG22 VAL A 27 2.893 -1.217 -0.374 1.00 0.05 H new ATOM 0 HG23 VAL A 27 2.138 0.395 -0.391 1.00 0.05 H new ATOM 414 N LEU A 28 2.088 -3.151 -2.864 1.00 0.05 N ATOM 415 CA LEU A 28 3.173 -3.953 -3.366 1.00 0.05 C ATOM 416 C LEU A 28 3.571 -3.480 -4.754 1.00 0.05 C ATOM 417 O LEU A 28 4.732 -3.203 -5.026 1.00 0.06 O ATOM 418 CB LEU A 28 2.700 -5.401 -3.415 1.00 0.06 C ATOM 419 CG LEU A 28 3.745 -6.468 -3.134 1.00 0.06 C ATOM 420 CD1 LEU A 28 4.506 -6.124 -1.878 1.00 0.07 C ATOM 421 CD2 LEU A 28 3.067 -7.820 -2.991 1.00 0.06 C ATOM 0 H LEU A 28 1.245 -3.687 -2.658 1.00 0.05 H new ATOM 0 HA LEU A 28 4.045 -3.864 -2.717 1.00 0.05 H new ATOM 0 HB2 LEU A 28 1.890 -5.519 -2.695 1.00 0.06 H new ATOM 0 HB3 LEU A 28 2.279 -5.589 -4.403 1.00 0.06 H new ATOM 0 HG LEU A 28 4.450 -6.513 -3.965 1.00 0.06 H new ATOM 0 HD11 LEU A 28 5.253 -6.893 -1.683 1.00 0.07 H new ATOM 0 HD12 LEU A 28 5.001 -5.161 -2.005 1.00 0.07 H new ATOM 0 HD13 LEU A 28 3.814 -6.069 -1.037 1.00 0.07 H new ATOM 0 HD21 LEU A 28 3.818 -8.584 -2.790 1.00 0.06 H new ATOM 0 HD22 LEU A 28 2.355 -7.785 -2.166 1.00 0.06 H new ATOM 0 HD23 LEU A 28 2.541 -8.063 -3.914 1.00 0.06 H new ATOM 433 N ASP A 29 2.574 -3.342 -5.604 1.00 0.04 N ATOM 434 CA ASP A 29 2.774 -2.973 -7.001 1.00 0.05 C ATOM 435 C ASP A 29 3.350 -1.575 -7.092 1.00 0.03 C ATOM 436 O ASP A 29 4.230 -1.293 -7.901 1.00 0.04 O ATOM 437 CB ASP A 29 1.446 -3.022 -7.744 1.00 0.07 C ATOM 438 CG ASP A 29 1.608 -2.918 -9.246 1.00 0.16 C ATOM 439 OD1 ASP A 29 2.244 -3.812 -9.840 1.00 0.31 O ATOM 440 OD2 ASP A 29 1.107 -1.942 -9.841 1.00 0.29 O ATOM 0 H ASP A 29 1.596 -3.482 -5.350 1.00 0.04 H new ATOM 0 HA ASP A 29 3.470 -3.679 -7.454 1.00 0.05 H new ATOM 0 HB2 ASP A 29 0.934 -3.954 -7.502 1.00 0.07 H new ATOM 0 HB3 ASP A 29 0.810 -2.209 -7.395 1.00 0.07 H new ATOM 445 N GLN A 30 2.833 -0.700 -6.254 1.00 0.03 N ATOM 446 CA GLN A 30 3.316 0.657 -6.169 1.00 0.03 C ATOM 447 C GLN A 30 4.750 0.687 -5.710 1.00 0.03 C ATOM 448 O GLN A 30 5.584 1.364 -6.301 1.00 0.04 O ATOM 449 CB GLN A 30 2.469 1.423 -5.188 1.00 0.03 C ATOM 450 CG GLN A 30 0.993 1.409 -5.523 1.00 0.04 C ATOM 451 CD GLN A 30 0.703 1.897 -6.929 1.00 0.05 C ATOM 452 OE1 GLN A 30 0.504 3.087 -7.158 1.00 0.07 O ATOM 453 NE2 GLN A 30 0.679 0.974 -7.878 1.00 0.06 N ATOM 0 H GLN A 30 2.067 -0.912 -5.615 1.00 0.03 H new ATOM 0 HA GLN A 30 3.256 1.111 -7.158 1.00 0.03 H new ATOM 0 HB2 GLN A 30 2.611 1.003 -4.192 1.00 0.03 H new ATOM 0 HB3 GLN A 30 2.815 2.456 -5.151 1.00 0.03 H new ATOM 0 HG2 GLN A 30 0.609 0.395 -5.409 1.00 0.04 H new ATOM 0 HG3 GLN A 30 0.457 2.035 -4.809 1.00 0.04 H new ATOM 0 HE21 GLN A 30 0.850 -0.004 -7.643 1.00 0.06 H new ATOM 0 HE22 GLN A 30 0.490 1.241 -8.844 1.00 0.06 H new ATOM 462 N ALA A 31 5.022 -0.066 -4.660 1.00 0.02 N ATOM 463 CA ALA A 31 6.361 -0.169 -4.093 1.00 0.03 C ATOM 464 C ALA A 31 7.310 -0.708 -5.133 1.00 0.03 C ATOM 465 O ALA A 31 8.489 -0.362 -5.177 1.00 0.04 O ATOM 466 CB ALA A 31 6.328 -1.086 -2.885 1.00 0.03 C ATOM 0 H ALA A 31 4.322 -0.626 -4.173 1.00 0.02 H new ATOM 0 HA ALA A 31 6.705 0.817 -3.781 1.00 0.03 H new ATOM 0 HB1 ALA A 31 7.329 -1.164 -2.460 1.00 0.03 H new ATOM 0 HB2 ALA A 31 5.647 -0.679 -2.138 1.00 0.03 H new ATOM 0 HB3 ALA A 31 5.985 -2.075 -3.188 1.00 0.03 H new ATOM 472 N ALA A 32 6.756 -1.539 -5.982 1.00 0.03 N ATOM 473 CA ALA A 32 7.474 -2.119 -7.078 1.00 0.04 C ATOM 474 C ALA A 32 7.825 -1.040 -8.079 1.00 0.05 C ATOM 475 O ALA A 32 8.964 -0.936 -8.517 1.00 0.07 O ATOM 476 CB ALA A 32 6.607 -3.193 -7.703 1.00 0.05 C ATOM 0 H ALA A 32 5.781 -1.832 -5.926 1.00 0.03 H new ATOM 0 HA ALA A 32 8.405 -2.572 -6.736 1.00 0.04 H new ATOM 0 HB1 ALA A 32 7.137 -3.647 -8.540 1.00 0.05 H new ATOM 0 HB2 ALA A 32 6.382 -3.957 -6.959 1.00 0.05 H new ATOM 0 HB3 ALA A 32 5.678 -2.749 -8.060 1.00 0.05 H new ATOM 482 N SER A 33 6.850 -0.207 -8.391 1.00 0.05 N ATOM 483 CA SER A 33 7.045 0.899 -9.310 1.00 0.07 C ATOM 484 C SER A 33 8.154 1.813 -8.800 1.00 0.06 C ATOM 485 O SER A 33 8.970 2.320 -9.570 1.00 0.08 O ATOM 486 CB SER A 33 5.731 1.669 -9.450 1.00 0.10 C ATOM 487 OG SER A 33 5.917 2.921 -10.088 1.00 0.69 O ATOM 0 H SER A 33 5.904 -0.277 -8.016 1.00 0.05 H new ATOM 0 HA SER A 33 7.342 0.519 -10.287 1.00 0.07 H new ATOM 0 HB2 SER A 33 5.020 1.073 -10.022 1.00 0.10 H new ATOM 0 HB3 SER A 33 5.295 1.826 -8.463 1.00 0.10 H new ATOM 0 HG SER A 33 5.055 3.382 -10.160 1.00 0.69 H new ATOM 493 N VAL A 34 8.178 1.995 -7.490 1.00 0.04 N ATOM 494 CA VAL A 34 9.168 2.826 -6.839 1.00 0.04 C ATOM 495 C VAL A 34 10.536 2.227 -6.995 1.00 0.05 C ATOM 496 O VAL A 34 11.457 2.827 -7.552 1.00 0.07 O ATOM 497 CB VAL A 34 8.903 2.907 -5.339 1.00 0.03 C ATOM 498 CG1 VAL A 34 9.780 3.949 -4.691 1.00 0.04 C ATOM 499 CG2 VAL A 34 7.460 3.186 -5.067 1.00 0.04 C ATOM 0 H VAL A 34 7.508 1.568 -6.850 1.00 0.04 H new ATOM 0 HA VAL A 34 9.111 3.812 -7.300 1.00 0.04 H new ATOM 0 HB VAL A 34 9.150 1.939 -4.903 1.00 0.03 H new ATOM 0 HG11 VAL A 34 9.571 3.987 -3.622 1.00 0.04 H new ATOM 0 HG12 VAL A 34 10.827 3.691 -4.847 1.00 0.04 H new ATOM 0 HG13 VAL A 34 9.576 4.923 -5.135 1.00 0.04 H new ATOM 0 HG21 VAL A 34 7.296 3.239 -3.991 1.00 0.04 H new ATOM 0 HG22 VAL A 34 7.181 4.135 -5.524 1.00 0.04 H new ATOM 0 HG23 VAL A 34 6.849 2.387 -5.488 1.00 0.04 H new ATOM 509 N LEU A 35 10.636 1.025 -6.473 1.00 0.04 N ATOM 510 CA LEU A 35 11.888 0.331 -6.342 1.00 0.06 C ATOM 511 C LEU A 35 12.544 0.006 -7.679 1.00 0.08 C ATOM 512 O LEU A 35 13.771 -0.037 -7.770 1.00 0.12 O ATOM 513 CB LEU A 35 11.629 -0.930 -5.550 1.00 0.05 C ATOM 514 CG LEU A 35 11.982 -0.885 -4.065 1.00 0.06 C ATOM 515 CD1 LEU A 35 11.937 0.532 -3.499 1.00 0.06 C ATOM 516 CD2 LEU A 35 11.002 -1.762 -3.335 1.00 0.06 C ATOM 0 H LEU A 35 9.835 0.498 -6.124 1.00 0.04 H new ATOM 0 HA LEU A 35 12.595 0.983 -5.829 1.00 0.06 H new ATOM 0 HB2 LEU A 35 10.572 -1.180 -5.642 1.00 0.05 H new ATOM 0 HB3 LEU A 35 12.190 -1.743 -6.010 1.00 0.05 H new ATOM 0 HG LEU A 35 13.005 -1.239 -3.935 1.00 0.06 H new ATOM 0 HD11 LEU A 35 12.196 0.509 -2.440 1.00 0.06 H new ATOM 0 HD12 LEU A 35 12.650 1.160 -4.033 1.00 0.06 H new ATOM 0 HD13 LEU A 35 10.933 0.940 -3.619 1.00 0.06 H new ATOM 0 HD21 LEU A 35 11.228 -1.751 -2.269 1.00 0.06 H new ATOM 0 HD22 LEU A 35 9.990 -1.389 -3.495 1.00 0.06 H new ATOM 0 HD23 LEU A 35 11.076 -2.782 -3.711 1.00 0.06 H new ATOM 528 N GLY A 36 11.744 -0.230 -8.709 1.00 0.08 N ATOM 529 CA GLY A 36 12.312 -0.547 -10.004 1.00 0.11 C ATOM 530 C GLY A 36 11.701 -1.777 -10.626 1.00 0.13 C ATOM 531 O GLY A 36 12.217 -2.321 -11.603 1.00 0.17 O ATOM 0 H GLY A 36 10.725 -0.208 -8.674 1.00 0.08 H new ATOM 0 HA2 GLY A 36 12.172 0.301 -10.674 1.00 0.11 H new ATOM 0 HA3 GLY A 36 13.387 -0.695 -9.898 1.00 0.11 H new ATOM 535 N TYR A 37 10.596 -2.205 -10.063 1.00 0.11 N ATOM 536 CA TYR A 37 9.993 -3.475 -10.410 1.00 0.14 C ATOM 537 C TYR A 37 8.793 -3.278 -11.323 1.00 0.17 C ATOM 538 O TYR A 37 8.259 -2.173 -11.435 1.00 0.24 O ATOM 539 CB TYR A 37 9.547 -4.179 -9.131 1.00 0.11 C ATOM 540 CG TYR A 37 10.579 -4.183 -8.030 1.00 0.10 C ATOM 541 CD1 TYR A 37 10.220 -4.239 -6.689 1.00 0.09 C ATOM 542 CD2 TYR A 37 11.920 -4.122 -8.344 1.00 0.12 C ATOM 543 CE1 TYR A 37 11.173 -4.234 -5.696 1.00 0.10 C ATOM 544 CE2 TYR A 37 12.881 -4.116 -7.364 1.00 0.13 C ATOM 545 CZ TYR A 37 12.444 -4.216 -5.977 1.00 0.12 C ATOM 546 OH TYR A 37 13.469 -4.160 -5.051 1.00 0.15 O ATOM 0 H TYR A 37 10.087 -1.683 -9.350 1.00 0.11 H new ATOM 0 HA TYR A 37 10.730 -4.080 -10.939 1.00 0.14 H new ATOM 0 HB2 TYR A 37 8.642 -3.697 -8.762 1.00 0.11 H new ATOM 0 HB3 TYR A 37 9.285 -5.210 -9.370 1.00 0.11 H new ATOM 0 HD1 TYR A 37 9.175 -4.287 -6.421 1.00 0.09 H new ATOM 0 HD2 TYR A 37 12.220 -4.078 -9.381 1.00 0.12 H new ATOM 0 HE1 TYR A 37 10.860 -4.245 -4.662 1.00 0.10 H new ATOM 0 HE2 TYR A 37 13.929 -4.040 -7.613 1.00 0.13 H new ATOM 0 HH TYR A 37 14.331 -4.159 -5.517 1.00 0.15 H new ATOM 556 N ALA A 38 8.364 -4.356 -11.960 1.00 0.21 N ATOM 557 CA ALA A 38 7.216 -4.310 -12.849 1.00 0.24 C ATOM 558 C ALA A 38 6.303 -5.510 -12.623 1.00 0.23 C ATOM 559 O ALA A 38 5.329 -5.709 -13.348 1.00 0.26 O ATOM 560 CB ALA A 38 7.676 -4.251 -14.296 1.00 0.33 C ATOM 0 H ALA A 38 8.796 -5.276 -11.877 1.00 0.21 H new ATOM 0 HA ALA A 38 6.645 -3.409 -12.627 1.00 0.24 H new ATOM 0 HB1 ALA A 38 6.807 -4.217 -14.953 1.00 0.33 H new ATOM 0 HB2 ALA A 38 8.282 -3.358 -14.449 1.00 0.33 H new ATOM 0 HB3 ALA A 38 8.270 -5.136 -14.525 1.00 0.33 H new ATOM 566 N SER A 39 6.628 -6.311 -11.617 1.00 0.21 N ATOM 567 CA SER A 39 5.842 -7.494 -11.301 1.00 0.23 C ATOM 568 C SER A 39 5.947 -7.831 -9.819 1.00 0.20 C ATOM 569 O SER A 39 5.718 -8.974 -9.419 1.00 0.25 O ATOM 570 CB SER A 39 6.341 -8.668 -12.136 1.00 0.32 C ATOM 571 OG SER A 39 7.716 -8.919 -11.891 1.00 1.15 O ATOM 0 H SER A 39 7.431 -6.162 -11.006 1.00 0.21 H new ATOM 0 HA SER A 39 4.796 -7.295 -11.533 1.00 0.23 H new ATOM 0 HB2 SER A 39 5.758 -9.559 -11.902 1.00 0.32 H new ATOM 0 HB3 SER A 39 6.189 -8.456 -13.194 1.00 0.32 H new ATOM 0 HG SER A 39 8.072 -8.231 -11.291 1.00 1.15 H new ATOM 577 N THR A 40 6.287 -6.825 -9.015 1.00 0.14 N ATOM 578 CA THR A 40 6.562 -7.000 -7.584 1.00 0.13 C ATOM 579 C THR A 40 7.523 -8.157 -7.330 1.00 0.16 C ATOM 580 O THR A 40 7.415 -8.852 -6.319 1.00 0.22 O ATOM 581 CB THR A 40 5.270 -7.199 -6.756 1.00 0.14 C ATOM 582 OG1 THR A 40 4.497 -8.302 -7.253 1.00 0.18 O ATOM 583 CG2 THR A 40 4.431 -5.938 -6.783 1.00 0.11 C ATOM 0 H THR A 40 6.381 -5.861 -9.336 1.00 0.14 H new ATOM 0 HA THR A 40 7.035 -6.075 -7.255 1.00 0.13 H new ATOM 0 HB THR A 40 5.564 -7.419 -5.730 1.00 0.14 H new ATOM 0 HG1 THR A 40 5.053 -8.851 -7.844 1.00 0.18 H new ATOM 0 HG21 THR A 40 3.525 -6.091 -6.197 1.00 0.11 H new ATOM 0 HG22 THR A 40 5.002 -5.112 -6.359 1.00 0.11 H new ATOM 0 HG23 THR A 40 4.162 -5.702 -7.813 1.00 0.11 H new ATOM 591 N GLU A 41 8.456 -8.347 -8.261 1.00 0.21 N ATOM 592 CA GLU A 41 9.433 -9.432 -8.183 1.00 0.26 C ATOM 593 C GLU A 41 10.106 -9.522 -6.808 1.00 0.25 C ATOM 594 O GLU A 41 9.772 -10.394 -6.005 1.00 0.40 O ATOM 595 CB GLU A 41 10.489 -9.290 -9.292 1.00 0.37 C ATOM 596 CG GLU A 41 10.966 -7.866 -9.540 1.00 0.47 C ATOM 597 CD GLU A 41 10.212 -7.195 -10.667 1.00 1.06 C ATOM 598 OE1 GLU A 41 9.009 -6.904 -10.496 1.00 1.37 O ATOM 599 OE2 GLU A 41 10.812 -6.960 -11.732 1.00 1.58 O ATOM 0 H GLU A 41 8.556 -7.757 -9.087 1.00 0.21 H new ATOM 0 HA GLU A 41 8.884 -10.362 -8.330 1.00 0.26 H new ATOM 0 HB2 GLU A 41 11.350 -9.907 -9.036 1.00 0.37 H new ATOM 0 HB3 GLU A 41 10.077 -9.687 -10.220 1.00 0.37 H new ATOM 0 HG2 GLU A 41 10.847 -7.281 -8.628 1.00 0.47 H new ATOM 0 HG3 GLU A 41 12.030 -7.878 -9.774 1.00 0.47 H new ATOM 606 N SER A 42 11.027 -8.613 -6.521 1.00 0.27 N ATOM 607 CA SER A 42 11.793 -8.682 -5.287 1.00 0.32 C ATOM 608 C SER A 42 11.137 -7.859 -4.182 1.00 0.28 C ATOM 609 O SER A 42 11.749 -6.951 -3.621 1.00 0.41 O ATOM 610 CB SER A 42 13.231 -8.213 -5.533 1.00 0.45 C ATOM 611 OG SER A 42 14.057 -8.441 -4.401 1.00 1.23 O ATOM 0 H SER A 42 11.260 -7.823 -7.123 1.00 0.27 H new ATOM 0 HA SER A 42 11.814 -9.720 -4.956 1.00 0.32 H new ATOM 0 HB2 SER A 42 13.642 -8.737 -6.396 1.00 0.45 H new ATOM 0 HB3 SER A 42 13.231 -7.150 -5.776 1.00 0.45 H new ATOM 0 HG SER A 42 13.725 -7.916 -3.643 1.00 1.23 H new ATOM 617 N LEU A 43 9.870 -8.137 -3.916 1.00 0.16 N ATOM 618 CA LEU A 43 9.193 -7.565 -2.769 1.00 0.12 C ATOM 619 C LEU A 43 8.743 -8.626 -1.786 1.00 0.13 C ATOM 620 O LEU A 43 8.753 -9.823 -2.086 1.00 0.19 O ATOM 621 CB LEU A 43 7.988 -6.772 -3.228 1.00 0.09 C ATOM 622 CG LEU A 43 8.327 -5.520 -4.008 1.00 0.08 C ATOM 623 CD1 LEU A 43 7.088 -4.952 -4.630 1.00 0.08 C ATOM 624 CD2 LEU A 43 8.973 -4.505 -3.096 1.00 0.10 C ATOM 0 H LEU A 43 9.291 -8.757 -4.482 1.00 0.16 H new ATOM 0 HA LEU A 43 9.906 -6.915 -2.262 1.00 0.12 H new ATOM 0 HB2 LEU A 43 7.360 -7.413 -3.847 1.00 0.09 H new ATOM 0 HB3 LEU A 43 7.397 -6.494 -2.355 1.00 0.09 H new ATOM 0 HG LEU A 43 9.030 -5.773 -4.802 1.00 0.08 H new ATOM 0 HD11 LEU A 43 7.342 -4.051 -5.189 1.00 0.08 H new ATOM 0 HD12 LEU A 43 6.650 -5.687 -5.305 1.00 0.08 H new ATOM 0 HD13 LEU A 43 6.370 -4.704 -3.849 1.00 0.08 H new ATOM 0 HD21 LEU A 43 9.214 -3.607 -3.664 1.00 0.10 H new ATOM 0 HD22 LEU A 43 8.285 -4.251 -2.290 1.00 0.10 H new ATOM 0 HD23 LEU A 43 9.887 -4.924 -2.675 1.00 0.10 H new ATOM 636 N ASP A 44 8.346 -8.166 -0.615 1.00 0.10 N ATOM 637 CA ASP A 44 7.779 -9.026 0.406 1.00 0.12 C ATOM 638 C ASP A 44 6.670 -8.272 1.112 1.00 0.12 C ATOM 639 O ASP A 44 6.718 -7.047 1.218 1.00 0.19 O ATOM 640 CB ASP A 44 8.822 -9.443 1.444 1.00 0.14 C ATOM 641 CG ASP A 44 8.525 -10.816 2.019 1.00 0.19 C ATOM 642 OD1 ASP A 44 9.291 -11.761 1.744 1.00 0.35 O ATOM 643 OD2 ASP A 44 7.525 -10.958 2.753 1.00 0.29 O ATOM 0 H ASP A 44 8.408 -7.184 -0.344 1.00 0.10 H new ATOM 0 HA ASP A 44 7.403 -9.927 -0.079 1.00 0.12 H new ATOM 0 HB2 ASP A 44 9.811 -9.447 0.985 1.00 0.14 H new ATOM 0 HB3 ASP A 44 8.847 -8.709 2.249 1.00 0.14 H new ATOM 648 N THR A 45 5.675 -8.990 1.583 1.00 0.09 N ATOM 649 CA THR A 45 4.598 -8.375 2.331 1.00 0.08 C ATOM 650 C THR A 45 4.752 -8.665 3.812 1.00 0.08 C ATOM 651 O THR A 45 4.036 -8.116 4.642 1.00 0.11 O ATOM 652 CB THR A 45 3.229 -8.865 1.849 1.00 0.09 C ATOM 653 OG1 THR A 45 3.230 -10.293 1.747 1.00 0.15 O ATOM 654 CG2 THR A 45 2.886 -8.253 0.506 1.00 0.09 C ATOM 0 H THR A 45 5.588 -9.999 1.462 1.00 0.09 H new ATOM 0 HA THR A 45 4.654 -7.299 2.164 1.00 0.08 H new ATOM 0 HB THR A 45 2.476 -8.556 2.574 1.00 0.09 H new ATOM 0 HG1 THR A 45 3.489 -10.682 2.608 1.00 0.15 H new ATOM 0 HG21 THR A 45 1.910 -8.613 0.181 1.00 0.09 H new ATOM 0 HG22 THR A 45 2.860 -7.167 0.597 1.00 0.09 H new ATOM 0 HG23 THR A 45 3.641 -8.538 -0.227 1.00 0.09 H new ATOM 662 N HIS A 46 5.699 -9.528 4.137 1.00 0.07 N ATOM 663 CA HIS A 46 5.955 -9.889 5.518 1.00 0.08 C ATOM 664 C HIS A 46 7.209 -9.184 6.008 1.00 0.08 C ATOM 665 O HIS A 46 7.609 -9.331 7.165 1.00 0.12 O ATOM 666 CB HIS A 46 6.129 -11.403 5.662 1.00 0.12 C ATOM 667 CG HIS A 46 4.911 -12.197 5.314 1.00 0.18 C ATOM 668 ND1 HIS A 46 4.174 -12.238 4.180 1.00 0.27 N flip ATOM 669 CD2 HIS A 46 4.332 -13.101 6.176 1.00 0.25 C flip ATOM 670 CE1 HIS A 46 3.176 -13.157 4.378 1.00 0.34 C flip ATOM 671 NE2 HIS A 46 3.294 -13.664 5.589 1.00 0.33 N flip ATOM 0 H HIS A 46 6.304 -9.992 3.460 1.00 0.07 H new ATOM 0 HA HIS A 46 5.100 -9.579 6.119 1.00 0.08 H new ATOM 0 HB2 HIS A 46 6.953 -11.725 5.025 1.00 0.12 H new ATOM 0 HB3 HIS A 46 6.414 -11.628 6.690 1.00 0.12 H new ATOM 0 HD2 HIS A 46 4.675 -13.316 7.177 1.00 0.25 H new ATOM 0 HE1 HIS A 46 2.416 -13.423 3.658 1.00 0.34 H new ATOM 0 HE2 HIS A 46 2.686 -14.371 6.002 1.00 0.33 H new ATOM 680 N GLU A 47 7.821 -8.412 5.120 1.00 0.08 N ATOM 681 CA GLU A 47 9.031 -7.683 5.441 1.00 0.08 C ATOM 682 C GLU A 47 8.781 -6.200 5.220 1.00 0.07 C ATOM 683 O GLU A 47 7.971 -5.819 4.370 1.00 0.07 O ATOM 684 CB GLU A 47 10.202 -8.209 4.603 1.00 0.10 C ATOM 685 CG GLU A 47 10.702 -7.273 3.514 1.00 0.12 C ATOM 686 CD GLU A 47 11.819 -7.903 2.706 1.00 0.33 C ATOM 687 OE1 GLU A 47 11.818 -7.767 1.467 1.00 0.55 O ATOM 688 OE2 GLU A 47 12.698 -8.557 3.310 1.00 0.57 O ATOM 0 H GLU A 47 7.492 -8.277 4.164 1.00 0.08 H new ATOM 0 HA GLU A 47 9.301 -7.831 6.487 1.00 0.08 H new ATOM 0 HB2 GLU A 47 11.032 -8.435 5.272 1.00 0.10 H new ATOM 0 HB3 GLU A 47 9.901 -9.149 4.140 1.00 0.10 H new ATOM 0 HG2 GLU A 47 9.877 -7.010 2.852 1.00 0.12 H new ATOM 0 HG3 GLU A 47 11.056 -6.346 3.965 1.00 0.12 H new ATOM 695 N SER A 48 9.453 -5.372 5.996 1.00 0.07 N ATOM 696 CA SER A 48 9.135 -3.958 6.050 1.00 0.07 C ATOM 697 C SER A 48 9.826 -3.194 4.931 1.00 0.06 C ATOM 698 O SER A 48 10.910 -3.567 4.492 1.00 0.09 O ATOM 699 CB SER A 48 9.550 -3.395 7.404 1.00 0.11 C ATOM 700 OG SER A 48 9.263 -4.320 8.442 1.00 0.54 O ATOM 0 H SER A 48 10.225 -5.655 6.600 1.00 0.07 H new ATOM 0 HA SER A 48 8.059 -3.841 5.919 1.00 0.07 H new ATOM 0 HB2 SER A 48 10.616 -3.168 7.397 1.00 0.11 H new ATOM 0 HB3 SER A 48 9.025 -2.458 7.590 1.00 0.11 H new ATOM 0 HG SER A 48 9.538 -3.941 9.303 1.00 0.54 H new ATOM 706 N PHE A 49 9.174 -2.115 4.491 1.00 0.05 N ATOM 707 CA PHE A 49 9.666 -1.258 3.405 1.00 0.05 C ATOM 708 C PHE A 49 11.081 -0.785 3.665 1.00 0.06 C ATOM 709 O PHE A 49 11.812 -0.459 2.733 1.00 0.06 O ATOM 710 CB PHE A 49 8.762 -0.047 3.224 1.00 0.05 C ATOM 711 CG PHE A 49 7.362 -0.392 2.841 1.00 0.03 C ATOM 712 CD1 PHE A 49 6.988 -0.457 1.510 1.00 0.04 C ATOM 713 CD2 PHE A 49 6.417 -0.634 3.811 1.00 0.04 C ATOM 714 CE1 PHE A 49 5.690 -0.760 1.162 1.00 0.05 C ATOM 715 CE2 PHE A 49 5.124 -0.937 3.471 1.00 0.05 C ATOM 716 CZ PHE A 49 4.757 -0.998 2.146 1.00 0.04 C ATOM 0 H PHE A 49 8.283 -1.808 4.880 1.00 0.05 H new ATOM 0 HA PHE A 49 9.660 -1.859 2.496 1.00 0.05 H new ATOM 0 HB2 PHE A 49 8.745 0.524 4.153 1.00 0.05 H new ATOM 0 HB3 PHE A 49 9.189 0.602 2.459 1.00 0.05 H new ATOM 0 HD1 PHE A 49 7.720 -0.269 0.738 1.00 0.04 H new ATOM 0 HD2 PHE A 49 6.697 -0.585 4.853 1.00 0.04 H new ATOM 0 HE1 PHE A 49 5.405 -0.811 0.121 1.00 0.05 H new ATOM 0 HE2 PHE A 49 4.393 -1.128 4.243 1.00 0.05 H new ATOM 0 HZ PHE A 49 3.737 -1.233 1.878 1.00 0.04 H new ATOM 726 N LYS A 50 11.428 -0.695 4.935 1.00 0.07 N ATOM 727 CA LYS A 50 12.792 -0.470 5.354 1.00 0.09 C ATOM 728 C LYS A 50 13.735 -1.373 4.581 1.00 0.09 C ATOM 729 O LYS A 50 14.676 -0.916 3.934 1.00 0.13 O ATOM 730 CB LYS A 50 12.897 -0.790 6.835 1.00 0.14 C ATOM 731 CG LYS A 50 14.178 -0.323 7.486 1.00 1.25 C ATOM 732 CD LYS A 50 14.032 1.036 8.151 1.00 2.09 C ATOM 733 CE LYS A 50 13.508 2.088 7.197 1.00 2.22 C ATOM 734 NZ LYS A 50 13.222 3.369 7.890 1.00 2.98 N ATOM 0 H LYS A 50 10.766 -0.777 5.706 1.00 0.07 H new ATOM 0 HA LYS A 50 13.066 0.568 5.164 1.00 0.09 H new ATOM 0 HB2 LYS A 50 12.053 -0.334 7.353 1.00 0.14 H new ATOM 0 HB3 LYS A 50 12.808 -1.868 6.968 1.00 0.14 H new ATOM 0 HG2 LYS A 50 14.492 -1.056 8.229 1.00 1.25 H new ATOM 0 HG3 LYS A 50 14.966 -0.273 6.735 1.00 1.25 H new ATOM 0 HD2 LYS A 50 13.356 0.951 9.002 1.00 2.09 H new ATOM 0 HD3 LYS A 50 14.999 1.353 8.542 1.00 2.09 H new ATOM 0 HE2 LYS A 50 14.239 2.258 6.407 1.00 2.22 H new ATOM 0 HE3 LYS A 50 12.599 1.724 6.718 1.00 2.22 H new ATOM 0 HZ1 LYS A 50 12.865 4.063 7.203 1.00 2.98 H new ATOM 0 HZ2 LYS A 50 12.506 3.212 8.628 1.00 2.98 H new ATOM 0 HZ3 LYS A 50 14.094 3.730 8.326 1.00 2.98 H new ATOM 748 N ASP A 51 13.445 -2.656 4.640 1.00 0.10 N ATOM 749 CA ASP A 51 14.254 -3.668 3.974 1.00 0.12 C ATOM 750 C ASP A 51 14.101 -3.570 2.459 1.00 0.12 C ATOM 751 O ASP A 51 15.004 -3.931 1.705 1.00 0.20 O ATOM 752 CB ASP A 51 13.857 -5.060 4.457 1.00 0.18 C ATOM 753 CG ASP A 51 14.934 -6.093 4.190 1.00 0.26 C ATOM 754 OD1 ASP A 51 15.554 -6.571 5.168 1.00 0.45 O ATOM 755 OD2 ASP A 51 15.171 -6.433 3.014 1.00 0.58 O ATOM 0 H ASP A 51 12.644 -3.031 5.149 1.00 0.10 H new ATOM 0 HA ASP A 51 15.300 -3.493 4.224 1.00 0.12 H new ATOM 0 HB2 ASP A 51 13.648 -5.025 5.526 1.00 0.18 H new ATOM 0 HB3 ASP A 51 12.935 -5.364 3.962 1.00 0.18 H new ATOM 760 N LEU A 52 12.958 -3.055 2.022 1.00 0.08 N ATOM 761 CA LEU A 52 12.672 -2.876 0.605 1.00 0.07 C ATOM 762 C LEU A 52 13.490 -1.720 0.053 1.00 0.08 C ATOM 763 O LEU A 52 13.669 -1.584 -1.158 1.00 0.11 O ATOM 764 CB LEU A 52 11.178 -2.615 0.396 1.00 0.06 C ATOM 765 CG LEU A 52 10.266 -3.852 0.414 1.00 0.07 C ATOM 766 CD1 LEU A 52 10.381 -4.592 1.720 1.00 0.09 C ATOM 767 CD2 LEU A 52 8.819 -3.466 0.202 1.00 0.08 C ATOM 0 H LEU A 52 12.205 -2.750 2.639 1.00 0.08 H new ATOM 0 HA LEU A 52 12.944 -3.787 0.072 1.00 0.07 H new ATOM 0 HB2 LEU A 52 10.838 -1.927 1.170 1.00 0.06 H new ATOM 0 HB3 LEU A 52 11.049 -2.108 -0.560 1.00 0.06 H new ATOM 0 HG LEU A 52 10.592 -4.499 -0.400 1.00 0.07 H new ATOM 0 HD11 LEU A 52 9.725 -5.462 1.704 1.00 0.09 H new ATOM 0 HD12 LEU A 52 11.411 -4.917 1.865 1.00 0.09 H new ATOM 0 HD13 LEU A 52 10.090 -3.933 2.538 1.00 0.09 H new ATOM 0 HD21 LEU A 52 8.197 -4.361 0.220 1.00 0.08 H new ATOM 0 HD22 LEU A 52 8.503 -2.789 0.996 1.00 0.08 H new ATOM 0 HD23 LEU A 52 8.712 -2.969 -0.762 1.00 0.08 H new ATOM 779 N GLY A 53 13.992 -0.898 0.958 1.00 0.06 N ATOM 780 CA GLY A 53 14.863 0.182 0.575 1.00 0.06 C ATOM 781 C GLY A 53 14.200 1.538 0.646 1.00 0.07 C ATOM 782 O GLY A 53 14.741 2.520 0.131 1.00 0.12 O ATOM 0 H GLY A 53 13.808 -0.963 1.959 1.00 0.06 H new ATOM 0 HA2 GLY A 53 15.740 0.180 1.223 1.00 0.06 H new ATOM 0 HA3 GLY A 53 15.217 0.011 -0.442 1.00 0.06 H new ATOM 786 N PHE A 54 13.027 1.609 1.260 1.00 0.05 N ATOM 787 CA PHE A 54 12.320 2.872 1.364 1.00 0.05 C ATOM 788 C PHE A 54 12.874 3.769 2.465 1.00 0.07 C ATOM 789 O PHE A 54 13.206 3.308 3.560 1.00 0.12 O ATOM 790 CB PHE A 54 10.833 2.632 1.588 1.00 0.04 C ATOM 791 CG PHE A 54 10.165 2.034 0.397 1.00 0.04 C ATOM 792 CD1 PHE A 54 9.590 2.848 -0.554 1.00 0.04 C ATOM 793 CD2 PHE A 54 10.128 0.666 0.218 1.00 0.05 C ATOM 794 CE1 PHE A 54 8.991 2.315 -1.667 1.00 0.06 C ATOM 795 CE2 PHE A 54 9.526 0.118 -0.889 1.00 0.06 C ATOM 796 CZ PHE A 54 8.956 0.943 -1.842 1.00 0.04 C ATOM 0 H PHE A 54 12.551 0.815 1.688 1.00 0.05 H new ATOM 0 HA PHE A 54 12.469 3.393 0.418 1.00 0.05 H new ATOM 0 HB2 PHE A 54 10.700 1.972 2.445 1.00 0.04 H new ATOM 0 HB3 PHE A 54 10.349 3.577 1.836 1.00 0.04 H new ATOM 0 HD1 PHE A 54 9.611 3.920 -0.422 1.00 0.04 H new ATOM 0 HD2 PHE A 54 10.577 0.019 0.957 1.00 0.05 H new ATOM 0 HE1 PHE A 54 8.547 2.966 -2.406 1.00 0.06 H new ATOM 0 HE2 PHE A 54 9.498 -0.954 -1.015 1.00 0.06 H new ATOM 0 HZ PHE A 54 8.487 0.519 -2.717 1.00 0.04 H new ATOM 806 N ASP A 55 12.994 5.051 2.141 1.00 0.08 N ATOM 807 CA ASP A 55 13.384 6.075 3.111 1.00 0.12 C ATOM 808 C ASP A 55 12.657 7.384 2.795 1.00 0.09 C ATOM 809 O ASP A 55 11.574 7.364 2.214 1.00 0.08 O ATOM 810 CB ASP A 55 14.899 6.302 3.082 1.00 0.22 C ATOM 811 CG ASP A 55 15.438 6.891 4.379 1.00 0.76 C ATOM 812 OD1 ASP A 55 15.847 6.116 5.266 1.00 1.08 O ATOM 813 OD2 ASP A 55 15.453 8.133 4.520 1.00 1.05 O ATOM 0 H ASP A 55 12.825 5.412 1.202 1.00 0.08 H new ATOM 0 HA ASP A 55 13.106 5.734 4.108 1.00 0.12 H new ATOM 0 HB2 ASP A 55 15.399 5.354 2.885 1.00 0.22 H new ATOM 0 HB3 ASP A 55 15.145 6.970 2.256 1.00 0.22 H new ATOM 818 N SER A 56 13.274 8.513 3.128 1.00 0.12 N ATOM 819 CA SER A 56 12.667 9.830 2.950 1.00 0.13 C ATOM 820 C SER A 56 12.718 10.287 1.486 1.00 0.12 C ATOM 821 O SER A 56 12.863 11.472 1.189 1.00 0.14 O ATOM 822 CB SER A 56 13.389 10.833 3.845 1.00 0.18 C ATOM 823 OG SER A 56 13.625 10.277 5.131 1.00 1.18 O ATOM 0 H SER A 56 14.211 8.542 3.530 1.00 0.12 H new ATOM 0 HA SER A 56 11.615 9.769 3.230 1.00 0.13 H new ATOM 0 HB2 SER A 56 14.336 11.121 3.388 1.00 0.18 H new ATOM 0 HB3 SER A 56 12.792 11.740 3.939 1.00 0.18 H new ATOM 0 HG SER A 56 14.360 9.631 5.078 1.00 1.18 H new ATOM 829 N LEU A 57 12.568 9.326 0.588 1.00 0.11 N ATOM 830 CA LEU A 57 12.566 9.557 -0.840 1.00 0.11 C ATOM 831 C LEU A 57 11.561 8.631 -1.506 1.00 0.08 C ATOM 832 O LEU A 57 10.532 9.059 -2.025 1.00 0.08 O ATOM 833 CB LEU A 57 13.944 9.255 -1.395 1.00 0.14 C ATOM 834 CG LEU A 57 15.086 9.985 -0.710 1.00 0.19 C ATOM 835 CD1 LEU A 57 16.416 9.399 -1.135 1.00 0.24 C ATOM 836 CD2 LEU A 57 15.032 11.473 -1.015 1.00 0.21 C ATOM 0 H LEU A 57 12.442 8.346 0.841 1.00 0.11 H new ATOM 0 HA LEU A 57 12.299 10.595 -1.036 1.00 0.11 H new ATOM 0 HB2 LEU A 57 14.122 8.182 -1.321 1.00 0.14 H new ATOM 0 HB3 LEU A 57 13.955 9.507 -2.455 1.00 0.14 H new ATOM 0 HG LEU A 57 14.981 9.856 0.367 1.00 0.19 H new ATOM 0 HD11 LEU A 57 17.225 9.933 -0.636 1.00 0.24 H new ATOM 0 HD12 LEU A 57 16.453 8.345 -0.861 1.00 0.24 H new ATOM 0 HD13 LEU A 57 16.529 9.497 -2.215 1.00 0.24 H new ATOM 0 HD21 LEU A 57 15.859 11.977 -0.515 1.00 0.21 H new ATOM 0 HD22 LEU A 57 15.111 11.627 -2.091 1.00 0.21 H new ATOM 0 HD23 LEU A 57 14.087 11.884 -0.658 1.00 0.21 H new ATOM 848 N THR A 58 11.868 7.343 -1.454 1.00 0.06 N ATOM 849 CA THR A 58 11.057 6.329 -2.099 1.00 0.05 C ATOM 850 C THR A 58 9.716 6.149 -1.407 1.00 0.04 C ATOM 851 O THR A 58 8.691 5.979 -2.066 1.00 0.04 O ATOM 852 CB THR A 58 11.800 4.990 -2.123 1.00 0.05 C ATOM 853 OG1 THR A 58 12.440 4.782 -0.861 1.00 0.07 O ATOM 854 CG2 THR A 58 12.830 4.960 -3.237 1.00 0.07 C ATOM 0 H THR A 58 12.684 6.976 -0.965 1.00 0.06 H new ATOM 0 HA THR A 58 10.870 6.667 -3.118 1.00 0.05 H new ATOM 0 HB THR A 58 11.080 4.193 -2.307 1.00 0.05 H new ATOM 0 HG1 THR A 58 13.378 4.539 -1.006 1.00 0.07 H new ATOM 0 HG21 THR A 58 13.343 3.998 -3.232 1.00 0.07 H new ATOM 0 HG22 THR A 58 12.332 5.101 -4.197 1.00 0.07 H new ATOM 0 HG23 THR A 58 13.555 5.759 -3.084 1.00 0.07 H new ATOM 862 N ALA A 59 9.724 6.173 -0.079 1.00 0.04 N ATOM 863 CA ALA A 59 8.494 6.100 0.687 1.00 0.04 C ATOM 864 C ALA A 59 7.555 7.206 0.268 1.00 0.04 C ATOM 865 O ALA A 59 6.344 7.041 0.262 1.00 0.05 O ATOM 866 CB ALA A 59 8.781 6.223 2.177 1.00 0.04 C ATOM 0 H ALA A 59 10.571 6.243 0.486 1.00 0.04 H new ATOM 0 HA ALA A 59 8.030 5.133 0.493 1.00 0.04 H new ATOM 0 HB1 ALA A 59 7.846 6.166 2.734 1.00 0.04 H new ATOM 0 HB2 ALA A 59 9.439 5.412 2.489 1.00 0.04 H new ATOM 0 HB3 ALA A 59 9.264 7.179 2.377 1.00 0.04 H new ATOM 872 N LEU A 60 8.144 8.330 -0.085 1.00 0.05 N ATOM 873 CA LEU A 60 7.402 9.509 -0.473 1.00 0.07 C ATOM 874 C LEU A 60 6.662 9.281 -1.779 1.00 0.06 C ATOM 875 O LEU A 60 5.459 9.530 -1.857 1.00 0.07 O ATOM 876 CB LEU A 60 8.350 10.705 -0.586 1.00 0.09 C ATOM 877 CG LEU A 60 8.910 11.243 0.744 1.00 0.13 C ATOM 878 CD1 LEU A 60 7.808 11.830 1.590 1.00 0.46 C ATOM 879 CD2 LEU A 60 9.614 10.160 1.541 1.00 0.36 C ATOM 0 H LEU A 60 9.157 8.451 -0.111 1.00 0.05 H new ATOM 0 HA LEU A 60 6.658 9.721 0.295 1.00 0.07 H new ATOM 0 HB2 LEU A 60 9.188 10.422 -1.223 1.00 0.09 H new ATOM 0 HB3 LEU A 60 7.824 11.515 -1.092 1.00 0.09 H new ATOM 0 HG LEU A 60 9.634 12.017 0.489 1.00 0.13 H new ATOM 0 HD11 LEU A 60 8.227 12.204 2.524 1.00 0.46 H new ATOM 0 HD12 LEU A 60 7.333 12.650 1.051 1.00 0.46 H new ATOM 0 HD13 LEU A 60 7.067 11.061 1.807 1.00 0.46 H new ATOM 0 HD21 LEU A 60 9.994 10.582 2.472 1.00 0.36 H new ATOM 0 HD22 LEU A 60 8.910 9.359 1.766 1.00 0.36 H new ATOM 0 HD23 LEU A 60 10.444 9.761 0.958 1.00 0.36 H new ATOM 891 N GLU A 61 7.361 8.780 -2.795 1.00 0.05 N ATOM 892 CA GLU A 61 6.714 8.505 -4.072 1.00 0.05 C ATOM 893 C GLU A 61 5.810 7.286 -3.966 1.00 0.05 C ATOM 894 O GLU A 61 4.823 7.182 -4.680 1.00 0.06 O ATOM 895 CB GLU A 61 7.726 8.319 -5.204 1.00 0.07 C ATOM 896 CG GLU A 61 8.912 7.453 -4.838 1.00 0.11 C ATOM 897 CD GLU A 61 9.852 7.237 -6.007 1.00 0.25 C ATOM 898 OE1 GLU A 61 9.642 6.282 -6.781 1.00 0.37 O ATOM 899 OE2 GLU A 61 10.805 8.024 -6.164 1.00 0.44 O ATOM 0 H GLU A 61 8.356 8.560 -2.760 1.00 0.05 H new ATOM 0 HA GLU A 61 6.107 9.377 -4.316 1.00 0.05 H new ATOM 0 HB2 GLU A 61 7.218 7.877 -6.061 1.00 0.07 H new ATOM 0 HB3 GLU A 61 8.088 9.298 -5.518 1.00 0.07 H new ATOM 0 HG2 GLU A 61 9.458 7.918 -4.017 1.00 0.11 H new ATOM 0 HG3 GLU A 61 8.556 6.488 -4.478 1.00 0.11 H new ATOM 906 N LEU A 62 6.146 6.366 -3.074 1.00 0.04 N ATOM 907 CA LEU A 62 5.275 5.231 -2.797 1.00 0.03 C ATOM 908 C LEU A 62 3.997 5.694 -2.137 1.00 0.04 C ATOM 909 O LEU A 62 2.904 5.287 -2.516 1.00 0.05 O ATOM 910 CB LEU A 62 5.936 4.240 -1.870 1.00 0.03 C ATOM 911 CG LEU A 62 5.014 3.116 -1.430 1.00 0.03 C ATOM 912 CD1 LEU A 62 4.509 2.348 -2.630 1.00 0.03 C ATOM 913 CD2 LEU A 62 5.730 2.211 -0.469 1.00 0.04 C ATOM 0 H LEU A 62 7.010 6.381 -2.532 1.00 0.04 H new ATOM 0 HA LEU A 62 5.064 4.754 -3.754 1.00 0.03 H new ATOM 0 HB2 LEU A 62 6.806 3.812 -2.368 1.00 0.03 H new ATOM 0 HB3 LEU A 62 6.301 4.767 -0.988 1.00 0.03 H new ATOM 0 HG LEU A 62 4.151 3.543 -0.919 1.00 0.03 H new ATOM 0 HD11 LEU A 62 3.850 1.546 -2.298 1.00 0.03 H new ATOM 0 HD12 LEU A 62 3.959 3.021 -3.288 1.00 0.03 H new ATOM 0 HD13 LEU A 62 5.354 1.922 -3.171 1.00 0.03 H new ATOM 0 HD21 LEU A 62 5.062 1.408 -0.159 1.00 0.04 H new ATOM 0 HD22 LEU A 62 6.608 1.785 -0.955 1.00 0.04 H new ATOM 0 HD23 LEU A 62 6.041 2.782 0.406 1.00 0.04 H new ATOM 925 N ARG A 63 4.157 6.530 -1.132 1.00 0.05 N ATOM 926 CA ARG A 63 3.041 7.122 -0.442 1.00 0.06 C ATOM 927 C ARG A 63 2.186 7.824 -1.472 1.00 0.06 C ATOM 928 O ARG A 63 0.971 7.653 -1.528 1.00 0.08 O ATOM 929 CB ARG A 63 3.573 8.115 0.584 1.00 0.10 C ATOM 930 CG ARG A 63 2.544 9.128 1.048 1.00 0.15 C ATOM 931 CD ARG A 63 3.207 10.385 1.585 1.00 0.43 C ATOM 932 NE ARG A 63 4.062 11.035 0.589 1.00 0.21 N ATOM 933 CZ ARG A 63 4.235 12.356 0.509 1.00 0.52 C ATOM 934 NH1 ARG A 63 3.591 13.166 1.341 1.00 0.74 N ATOM 935 NH2 ARG A 63 5.040 12.868 -0.413 1.00 0.76 N ATOM 0 H ARG A 63 5.068 6.816 -0.774 1.00 0.05 H new ATOM 0 HA ARG A 63 2.446 6.371 0.077 1.00 0.06 H new ATOM 0 HB2 ARG A 63 3.944 7.565 1.449 1.00 0.10 H new ATOM 0 HB3 ARG A 63 4.423 8.645 0.155 1.00 0.10 H new ATOM 0 HG2 ARG A 63 1.887 9.388 0.218 1.00 0.15 H new ATOM 0 HG3 ARG A 63 1.919 8.685 1.823 1.00 0.15 H new ATOM 0 HD2 ARG A 63 2.439 11.086 1.913 1.00 0.43 H new ATOM 0 HD3 ARG A 63 3.803 10.132 2.462 1.00 0.43 H new ATOM 0 HE ARG A 63 4.553 10.444 -0.082 1.00 0.21 H new ATOM 0 HH11 ARG A 63 2.962 12.779 2.044 1.00 0.74 H new ATOM 0 HH12 ARG A 63 3.726 14.175 1.277 1.00 0.74 H new ATOM 0 HH21 ARG A 63 5.528 12.252 -1.063 1.00 0.76 H new ATOM 0 HH22 ARG A 63 5.171 13.878 -0.472 1.00 0.76 H new ATOM 949 N ASP A 64 2.878 8.566 -2.326 1.00 0.06 N ATOM 950 CA ASP A 64 2.277 9.253 -3.450 1.00 0.07 C ATOM 951 C ASP A 64 1.503 8.269 -4.319 1.00 0.06 C ATOM 952 O ASP A 64 0.380 8.545 -4.747 1.00 0.07 O ATOM 953 CB ASP A 64 3.376 9.916 -4.266 1.00 0.09 C ATOM 954 CG ASP A 64 2.848 10.888 -5.299 1.00 0.19 C ATOM 955 OD1 ASP A 64 2.527 10.450 -6.421 1.00 0.32 O ATOM 956 OD2 ASP A 64 2.733 12.090 -4.988 1.00 0.39 O ATOM 0 H ASP A 64 3.886 8.706 -2.252 1.00 0.06 H new ATOM 0 HA ASP A 64 1.581 10.009 -3.085 1.00 0.07 H new ATOM 0 HB2 ASP A 64 4.052 10.443 -3.593 1.00 0.09 H new ATOM 0 HB3 ASP A 64 3.962 9.146 -4.767 1.00 0.09 H new ATOM 961 N HIS A 65 2.111 7.106 -4.550 1.00 0.05 N ATOM 962 CA HIS A 65 1.492 6.052 -5.328 1.00 0.05 C ATOM 963 C HIS A 65 0.208 5.570 -4.681 1.00 0.05 C ATOM 964 O HIS A 65 -0.800 5.448 -5.353 1.00 0.06 O ATOM 965 CB HIS A 65 2.440 4.873 -5.494 1.00 0.04 C ATOM 966 CG HIS A 65 3.616 5.122 -6.381 1.00 0.04 C ATOM 967 ND1 HIS A 65 4.834 4.565 -6.355 1.00 0.06 N flip ATOM 968 CD2 HIS A 65 3.640 6.037 -7.415 1.00 0.05 C flip ATOM 969 CE1 HIS A 65 5.575 5.132 -7.351 1.00 0.06 C flip ATOM 970 NE2 HIS A 65 4.840 6.018 -7.975 1.00 0.05 N flip ATOM 0 H HIS A 65 3.042 6.876 -4.202 1.00 0.05 H new ATOM 0 HA HIS A 65 1.259 6.470 -6.307 1.00 0.05 H new ATOM 0 HB2 HIS A 65 2.804 4.578 -4.510 1.00 0.04 H new ATOM 0 HB3 HIS A 65 1.878 4.028 -5.892 1.00 0.04 H new ATOM 0 HD2 HIS A 65 2.815 6.665 -7.717 1.00 0.05 H new ATOM 0 HE1 HIS A 65 6.601 4.889 -7.586 1.00 0.06 H new ATOM 0 HE2 HIS A 65 5.141 6.596 -8.760 1.00 0.05 H new ATOM 979 N LEU A 66 0.237 5.316 -3.375 1.00 0.04 N ATOM 980 CA LEU A 66 -0.906 4.725 -2.686 1.00 0.04 C ATOM 981 C LEU A 66 -2.112 5.647 -2.710 1.00 0.05 C ATOM 982 O LEU A 66 -3.237 5.204 -2.885 1.00 0.06 O ATOM 983 CB LEU A 66 -0.542 4.415 -1.241 1.00 0.05 C ATOM 984 CG LEU A 66 0.191 3.090 -0.993 1.00 0.18 C ATOM 985 CD1 LEU A 66 1.120 2.733 -2.134 1.00 0.44 C ATOM 986 CD2 LEU A 66 0.982 3.184 0.290 1.00 0.38 C ATOM 0 H LEU A 66 1.038 5.510 -2.774 1.00 0.04 H new ATOM 0 HA LEU A 66 -1.165 3.806 -3.211 1.00 0.04 H new ATOM 0 HB2 LEU A 66 0.081 5.226 -0.864 1.00 0.05 H new ATOM 0 HB3 LEU A 66 -1.458 4.415 -0.650 1.00 0.05 H new ATOM 0 HG LEU A 66 -0.560 2.304 -0.918 1.00 0.18 H new ATOM 0 HD11 LEU A 66 1.618 1.788 -1.916 1.00 0.44 H new ATOM 0 HD12 LEU A 66 0.545 2.636 -3.055 1.00 0.44 H new ATOM 0 HD13 LEU A 66 1.867 3.517 -2.254 1.00 0.44 H new ATOM 0 HD21 LEU A 66 1.503 2.243 0.466 1.00 0.38 H new ATOM 0 HD22 LEU A 66 1.709 3.992 0.211 1.00 0.38 H new ATOM 0 HD23 LEU A 66 0.305 3.385 1.121 1.00 0.38 H new ATOM 998 N GLN A 67 -1.872 6.927 -2.521 1.00 0.05 N ATOM 999 CA GLN A 67 -2.954 7.912 -2.493 1.00 0.07 C ATOM 1000 C GLN A 67 -3.519 8.114 -3.880 1.00 0.07 C ATOM 1001 O GLN A 67 -4.680 8.464 -4.046 1.00 0.10 O ATOM 1002 CB GLN A 67 -2.439 9.239 -1.975 1.00 0.07 C ATOM 1003 CG GLN A 67 -1.499 9.062 -0.818 1.00 0.08 C ATOM 1004 CD GLN A 67 -0.526 10.210 -0.663 1.00 0.11 C ATOM 1005 OE1 GLN A 67 -0.078 10.762 -1.779 1.00 0.14 O flip ATOM 1006 NE2 GLN A 67 -0.153 10.574 0.451 1.00 0.10 N flip ATOM 0 H GLN A 67 -0.940 7.319 -2.384 1.00 0.05 H new ATOM 0 HA GLN A 67 -3.737 7.538 -1.833 1.00 0.07 H new ATOM 0 HB2 GLN A 67 -1.929 9.769 -2.779 1.00 0.07 H new ATOM 0 HB3 GLN A 67 -3.280 9.860 -1.667 1.00 0.07 H new ATOM 0 HG2 GLN A 67 -2.078 8.958 0.100 1.00 0.08 H new ATOM 0 HG3 GLN A 67 -0.940 8.135 -0.950 1.00 0.08 H new ATOM 0 HE21 GLN A 67 -0.524 10.121 1.286 1.00 0.10 H new ATOM 0 HE22 GLN A 67 0.527 11.329 0.540 1.00 0.10 H new ATOM 1015 N THR A 68 -2.676 7.931 -4.869 1.00 0.06 N ATOM 1016 CA THR A 68 -3.092 7.962 -6.247 1.00 0.08 C ATOM 1017 C THR A 68 -3.820 6.671 -6.605 1.00 0.07 C ATOM 1018 O THR A 68 -4.862 6.677 -7.263 1.00 0.09 O ATOM 1019 CB THR A 68 -1.844 8.180 -7.126 1.00 0.11 C ATOM 1020 OG1 THR A 68 -1.656 9.579 -7.373 1.00 0.22 O ATOM 1021 CG2 THR A 68 -1.910 7.419 -8.440 1.00 0.10 C ATOM 0 H THR A 68 -1.680 7.756 -4.738 1.00 0.06 H new ATOM 0 HA THR A 68 -3.791 8.781 -6.418 1.00 0.08 H new ATOM 0 HB THR A 68 -0.991 7.785 -6.574 1.00 0.11 H new ATOM 0 HG1 THR A 68 -0.860 9.709 -7.930 1.00 0.22 H new ATOM 0 HG21 THR A 68 -1.005 7.610 -9.017 1.00 0.10 H new ATOM 0 HG22 THR A 68 -1.993 6.351 -8.238 1.00 0.10 H new ATOM 0 HG23 THR A 68 -2.779 7.749 -9.008 1.00 0.10 H new ATOM 1029 N ALA A 69 -3.244 5.581 -6.156 1.00 0.06 N ATOM 1030 CA ALA A 69 -3.803 4.258 -6.336 1.00 0.07 C ATOM 1031 C ALA A 69 -5.168 4.120 -5.679 1.00 0.10 C ATOM 1032 O ALA A 69 -6.125 3.673 -6.306 1.00 0.13 O ATOM 1033 CB ALA A 69 -2.848 3.236 -5.768 1.00 0.08 C ATOM 0 H ALA A 69 -2.360 5.586 -5.647 1.00 0.06 H new ATOM 0 HA ALA A 69 -3.942 4.090 -7.404 1.00 0.07 H new ATOM 0 HB1 ALA A 69 -3.263 2.237 -5.900 1.00 0.08 H new ATOM 0 HB2 ALA A 69 -1.892 3.303 -6.287 1.00 0.08 H new ATOM 0 HB3 ALA A 69 -2.698 3.429 -4.706 1.00 0.08 H new ATOM 1039 N THR A 70 -5.253 4.503 -4.415 1.00 0.10 N ATOM 1040 CA THR A 70 -6.472 4.309 -3.649 1.00 0.13 C ATOM 1041 C THR A 70 -7.400 5.499 -3.791 1.00 0.14 C ATOM 1042 O THR A 70 -8.621 5.359 -3.889 1.00 0.16 O ATOM 1043 CB THR A 70 -6.161 4.085 -2.157 1.00 0.13 C ATOM 1044 OG1 THR A 70 -5.571 5.266 -1.595 1.00 0.11 O ATOM 1045 CG2 THR A 70 -5.197 2.930 -1.996 1.00 0.13 C ATOM 0 H THR A 70 -4.494 4.949 -3.900 1.00 0.10 H new ATOM 0 HA THR A 70 -6.964 3.422 -4.048 1.00 0.13 H new ATOM 0 HB THR A 70 -7.093 3.859 -1.639 1.00 0.13 H new ATOM 0 HG1 THR A 70 -4.690 5.414 -1.997 1.00 0.11 H new ATOM 0 HG21 THR A 70 -4.983 2.779 -0.938 1.00 0.13 H new ATOM 0 HG22 THR A 70 -5.642 2.025 -2.409 1.00 0.13 H new ATOM 0 HG23 THR A 70 -4.271 3.153 -2.525 1.00 0.13 H new ATOM 1053 N GLY A 71 -6.795 6.672 -3.833 1.00 0.13 N ATOM 1054 CA GLY A 71 -7.553 7.900 -3.864 1.00 0.15 C ATOM 1055 C GLY A 71 -7.875 8.378 -2.467 1.00 0.19 C ATOM 1056 O GLY A 71 -8.693 9.279 -2.275 1.00 0.31 O ATOM 0 H GLY A 71 -5.783 6.796 -3.846 1.00 0.13 H new ATOM 0 HA2 GLY A 71 -6.987 8.667 -4.392 1.00 0.15 H new ATOM 0 HA3 GLY A 71 -8.477 7.746 -4.421 1.00 0.15 H new ATOM 1060 N LEU A 72 -7.229 7.753 -1.495 1.00 0.15 N ATOM 1061 CA LEU A 72 -7.425 8.073 -0.092 1.00 0.17 C ATOM 1062 C LEU A 72 -6.298 8.977 0.391 1.00 0.17 C ATOM 1063 O LEU A 72 -5.499 9.467 -0.410 1.00 0.18 O ATOM 1064 CB LEU A 72 -7.478 6.779 0.734 1.00 0.19 C ATOM 1065 CG LEU A 72 -8.804 5.994 0.697 1.00 0.26 C ATOM 1066 CD1 LEU A 72 -9.921 6.776 1.368 1.00 0.65 C ATOM 1067 CD2 LEU A 72 -9.211 5.628 -0.720 1.00 0.32 C ATOM 0 H LEU A 72 -6.552 7.008 -1.659 1.00 0.15 H new ATOM 0 HA LEU A 72 -8.370 8.601 0.033 1.00 0.17 H new ATOM 0 HB2 LEU A 72 -6.682 6.120 0.388 1.00 0.19 H new ATOM 0 HB3 LEU A 72 -7.257 7.027 1.772 1.00 0.19 H new ATOM 0 HG LEU A 72 -8.635 5.069 1.249 1.00 0.26 H new ATOM 0 HD11 LEU A 72 -10.845 6.199 1.327 1.00 0.65 H new ATOM 0 HD12 LEU A 72 -9.658 6.967 2.408 1.00 0.65 H new ATOM 0 HD13 LEU A 72 -10.063 7.725 0.850 1.00 0.65 H new ATOM 0 HD21 LEU A 72 -10.151 5.076 -0.698 1.00 0.32 H new ATOM 0 HD22 LEU A 72 -9.338 6.537 -1.308 1.00 0.32 H new ATOM 0 HD23 LEU A 72 -8.437 5.008 -1.172 1.00 0.32 H new ATOM 1079 N ASN A 73 -6.224 9.182 1.694 1.00 0.18 N ATOM 1080 CA ASN A 73 -5.282 10.134 2.261 1.00 0.20 C ATOM 1081 C ASN A 73 -4.307 9.429 3.197 1.00 0.17 C ATOM 1082 O ASN A 73 -4.643 9.114 4.341 1.00 0.24 O ATOM 1083 CB ASN A 73 -6.042 11.230 3.011 1.00 0.29 C ATOM 1084 CG ASN A 73 -5.145 12.375 3.447 1.00 0.39 C ATOM 1085 OD1 ASN A 73 -4.584 12.363 4.542 1.00 1.08 O ATOM 1086 ND2 ASN A 73 -5.012 13.377 2.593 1.00 1.26 N ATOM 0 H ASN A 73 -6.805 8.702 2.381 1.00 0.18 H new ATOM 0 HA ASN A 73 -4.710 10.588 1.452 1.00 0.20 H new ATOM 0 HB2 ASN A 73 -6.835 11.619 2.372 1.00 0.29 H new ATOM 0 HB3 ASN A 73 -6.523 10.797 3.888 1.00 0.29 H new ATOM 0 HD21 ASN A 73 -4.427 14.178 2.833 1.00 1.26 H new ATOM 0 HD22 ASN A 73 -5.494 13.349 1.695 1.00 1.26 H new ATOM 1093 N LEU A 74 -3.106 9.160 2.700 1.00 0.10 N ATOM 1094 CA LEU A 74 -2.089 8.487 3.487 1.00 0.09 C ATOM 1095 C LEU A 74 -1.088 9.502 4.057 1.00 0.13 C ATOM 1096 O LEU A 74 -1.390 10.693 4.111 1.00 0.17 O ATOM 1097 CB LEU A 74 -1.412 7.406 2.646 1.00 0.07 C ATOM 1098 CG LEU A 74 -2.333 6.259 2.218 1.00 0.08 C ATOM 1099 CD1 LEU A 74 -3.090 6.591 0.936 1.00 0.41 C ATOM 1100 CD2 LEU A 74 -1.535 4.990 2.049 1.00 0.42 C ATOM 0 H LEU A 74 -2.815 9.400 1.752 1.00 0.10 H new ATOM 0 HA LEU A 74 -2.555 7.994 4.340 1.00 0.09 H new ATOM 0 HB2 LEU A 74 -0.992 7.869 1.753 1.00 0.07 H new ATOM 0 HB3 LEU A 74 -0.578 6.992 3.213 1.00 0.07 H new ATOM 0 HG LEU A 74 -3.074 6.113 3.004 1.00 0.08 H new ATOM 0 HD11 LEU A 74 -3.732 5.753 0.665 1.00 0.41 H new ATOM 0 HD12 LEU A 74 -3.701 7.480 1.094 1.00 0.41 H new ATOM 0 HD13 LEU A 74 -2.379 6.778 0.131 1.00 0.41 H new ATOM 0 HD21 LEU A 74 -2.199 4.181 1.745 1.00 0.42 H new ATOM 0 HD22 LEU A 74 -0.771 5.139 1.286 1.00 0.42 H new ATOM 0 HD23 LEU A 74 -1.058 4.732 2.994 1.00 0.42 H new ATOM 1112 N SER A 75 0.098 9.060 4.487 1.00 0.15 N ATOM 1113 CA SER A 75 0.964 9.936 5.278 1.00 0.22 C ATOM 1114 C SER A 75 2.441 9.802 4.889 1.00 0.15 C ATOM 1115 O SER A 75 2.809 8.884 4.161 1.00 0.12 O ATOM 1116 CB SER A 75 0.779 9.638 6.771 1.00 0.35 C ATOM 1117 OG SER A 75 1.480 10.567 7.579 1.00 0.98 O ATOM 0 H SER A 75 0.472 8.128 4.307 1.00 0.15 H new ATOM 0 HA SER A 75 0.671 10.965 5.068 1.00 0.22 H new ATOM 0 HB2 SER A 75 -0.282 9.667 7.020 1.00 0.35 H new ATOM 0 HB3 SER A 75 1.130 8.629 6.987 1.00 0.35 H new ATOM 0 HG SER A 75 1.340 10.350 8.524 1.00 0.98 H new ATOM 1123 N SER A 76 3.278 10.712 5.382 1.00 0.21 N ATOM 1124 CA SER A 76 4.697 10.745 5.023 1.00 0.22 C ATOM 1125 C SER A 76 5.414 9.472 5.479 1.00 0.18 C ATOM 1126 O SER A 76 6.111 8.822 4.696 1.00 0.23 O ATOM 1127 CB SER A 76 5.367 11.979 5.639 1.00 0.31 C ATOM 1128 OG SER A 76 6.717 12.101 5.224 1.00 1.32 O ATOM 0 H SER A 76 2.997 11.442 6.036 1.00 0.21 H new ATOM 0 HA SER A 76 4.770 10.802 3.937 1.00 0.22 H new ATOM 0 HB2 SER A 76 4.815 12.874 5.353 1.00 0.31 H new ATOM 0 HB3 SER A 76 5.324 11.912 6.726 1.00 0.31 H new ATOM 0 HG SER A 76 7.114 12.898 5.633 1.00 1.32 H new ATOM 1134 N THR A 77 5.191 9.089 6.728 1.00 0.15 N ATOM 1135 CA THR A 77 5.869 7.942 7.316 1.00 0.13 C ATOM 1136 C THR A 77 4.948 6.741 7.285 1.00 0.10 C ATOM 1137 O THR A 77 5.034 5.837 8.109 1.00 0.11 O ATOM 1138 CB THR A 77 6.304 8.236 8.757 1.00 0.18 C ATOM 1139 OG1 THR A 77 5.219 8.831 9.484 1.00 0.25 O ATOM 1140 CG2 THR A 77 7.504 9.165 8.760 1.00 0.21 C ATOM 0 H THR A 77 4.541 9.559 7.358 1.00 0.15 H new ATOM 0 HA THR A 77 6.765 7.731 6.732 1.00 0.13 H new ATOM 0 HB THR A 77 6.583 7.300 9.240 1.00 0.18 H new ATOM 0 HG1 THR A 77 4.753 8.140 10.000 1.00 0.25 H new ATOM 0 HG21 THR A 77 7.805 9.367 9.788 1.00 0.21 H new ATOM 0 HG22 THR A 77 8.330 8.695 8.226 1.00 0.21 H new ATOM 0 HG23 THR A 77 7.241 10.101 8.268 1.00 0.21 H new ATOM 1148 N LEU A 78 4.086 6.767 6.294 1.00 0.08 N ATOM 1149 CA LEU A 78 3.057 5.767 6.072 1.00 0.06 C ATOM 1150 C LEU A 78 3.612 4.344 6.214 1.00 0.05 C ATOM 1151 O LEU A 78 3.160 3.569 7.057 1.00 0.06 O ATOM 1152 CB LEU A 78 2.501 6.031 4.667 1.00 0.06 C ATOM 1153 CG LEU A 78 1.321 5.193 4.180 1.00 0.06 C ATOM 1154 CD1 LEU A 78 1.800 4.005 3.373 1.00 0.07 C ATOM 1155 CD2 LEU A 78 0.442 4.767 5.337 1.00 0.09 C ATOM 0 H LEU A 78 4.079 7.509 5.594 1.00 0.08 H new ATOM 0 HA LEU A 78 2.267 5.841 6.820 1.00 0.06 H new ATOM 0 HB2 LEU A 78 2.205 7.079 4.619 1.00 0.06 H new ATOM 0 HB3 LEU A 78 3.317 5.898 3.957 1.00 0.06 H new ATOM 0 HG LEU A 78 0.712 5.812 3.521 1.00 0.06 H new ATOM 0 HD11 LEU A 78 0.942 3.423 3.037 1.00 0.07 H new ATOM 0 HD12 LEU A 78 2.362 4.356 2.507 1.00 0.07 H new ATOM 0 HD13 LEU A 78 2.442 3.379 3.993 1.00 0.07 H new ATOM 0 HD21 LEU A 78 -0.390 4.172 4.962 1.00 0.09 H new ATOM 0 HD22 LEU A 78 1.027 4.172 6.038 1.00 0.09 H new ATOM 0 HD23 LEU A 78 0.056 5.651 5.845 1.00 0.09 H new ATOM 1167 N ILE A 79 4.602 4.023 5.399 1.00 0.05 N ATOM 1168 CA ILE A 79 5.178 2.680 5.377 1.00 0.05 C ATOM 1169 C ILE A 79 6.185 2.437 6.497 1.00 0.06 C ATOM 1170 O ILE A 79 6.873 1.416 6.515 1.00 0.07 O ATOM 1171 CB ILE A 79 5.858 2.428 4.031 1.00 0.04 C ATOM 1172 CG1 ILE A 79 7.039 3.365 3.830 1.00 0.04 C ATOM 1173 CG2 ILE A 79 4.878 2.611 2.894 1.00 0.04 C ATOM 1174 CD1 ILE A 79 7.560 3.355 2.419 1.00 0.05 C ATOM 0 H ILE A 79 5.028 4.674 4.739 1.00 0.05 H new ATOM 0 HA ILE A 79 4.350 1.987 5.530 1.00 0.05 H new ATOM 0 HB ILE A 79 6.219 1.399 4.035 1.00 0.04 H new ATOM 0 HG12 ILE A 79 6.741 4.379 4.095 1.00 0.04 H new ATOM 0 HG13 ILE A 79 7.842 3.081 4.510 1.00 0.04 H new ATOM 0 HG21 ILE A 79 5.383 2.427 1.946 1.00 0.04 H new ATOM 0 HG22 ILE A 79 4.053 1.908 3.008 1.00 0.04 H new ATOM 0 HG23 ILE A 79 4.491 3.630 2.907 1.00 0.04 H new ATOM 0 HD11 ILE A 79 8.402 4.043 2.337 1.00 0.05 H new ATOM 0 HD12 ILE A 79 7.887 2.348 2.159 1.00 0.05 H new ATOM 0 HD13 ILE A 79 6.769 3.667 1.737 1.00 0.05 H new ATOM 1186 N PHE A 80 6.273 3.364 7.428 1.00 0.08 N ATOM 1187 CA PHE A 80 7.164 3.206 8.565 1.00 0.10 C ATOM 1188 C PHE A 80 6.344 3.220 9.832 1.00 0.12 C ATOM 1189 O PHE A 80 6.811 2.863 10.917 1.00 0.19 O ATOM 1190 CB PHE A 80 8.215 4.307 8.566 1.00 0.11 C ATOM 1191 CG PHE A 80 9.080 4.270 7.339 1.00 0.11 C ATOM 1192 CD1 PHE A 80 9.391 5.431 6.658 1.00 0.12 C ATOM 1193 CD2 PHE A 80 9.555 3.060 6.853 1.00 0.12 C ATOM 1194 CE1 PHE A 80 10.162 5.390 5.514 1.00 0.14 C ATOM 1195 CE2 PHE A 80 10.326 3.006 5.712 1.00 0.14 C ATOM 1196 CZ PHE A 80 10.630 4.175 5.039 1.00 0.14 C ATOM 0 H PHE A 80 5.741 4.234 7.423 1.00 0.08 H new ATOM 0 HA PHE A 80 7.691 2.254 8.500 1.00 0.10 H new ATOM 0 HB2 PHE A 80 7.722 5.277 8.631 1.00 0.11 H new ATOM 0 HB3 PHE A 80 8.841 4.208 9.453 1.00 0.11 H new ATOM 0 HD1 PHE A 80 9.027 6.380 7.024 1.00 0.12 H new ATOM 0 HD2 PHE A 80 9.317 2.146 7.377 1.00 0.12 H new ATOM 0 HE1 PHE A 80 10.400 6.304 4.990 1.00 0.14 H new ATOM 0 HE2 PHE A 80 10.690 2.057 5.346 1.00 0.14 H new ATOM 0 HZ PHE A 80 11.232 4.141 4.143 1.00 0.14 H new ATOM 1206 N ASP A 81 5.112 3.644 9.663 1.00 0.11 N ATOM 1207 CA ASP A 81 4.105 3.546 10.683 1.00 0.13 C ATOM 1208 C ASP A 81 3.432 2.198 10.546 1.00 0.10 C ATOM 1209 O ASP A 81 3.015 1.575 11.522 1.00 0.12 O ATOM 1210 CB ASP A 81 3.085 4.664 10.500 1.00 0.18 C ATOM 1211 CG ASP A 81 3.333 5.845 11.417 1.00 0.55 C ATOM 1212 OD1 ASP A 81 2.971 5.768 12.613 1.00 0.89 O ATOM 1213 OD2 ASP A 81 3.904 6.853 10.953 1.00 0.82 O ATOM 0 H ASP A 81 4.781 4.072 8.798 1.00 0.11 H new ATOM 0 HA ASP A 81 4.549 3.642 11.674 1.00 0.13 H new ATOM 0 HB2 ASP A 81 3.108 5.004 9.464 1.00 0.18 H new ATOM 0 HB3 ASP A 81 2.085 4.271 10.685 1.00 0.18 H new ATOM 1218 N HIS A 82 3.323 1.773 9.297 1.00 0.06 N ATOM 1219 CA HIS A 82 2.814 0.472 8.952 1.00 0.05 C ATOM 1220 C HIS A 82 3.905 -0.251 8.190 1.00 0.05 C ATOM 1221 O HIS A 82 4.171 0.052 7.030 1.00 0.05 O ATOM 1222 CB HIS A 82 1.546 0.621 8.119 1.00 0.05 C ATOM 1223 CG HIS A 82 0.601 1.607 8.725 1.00 0.07 C ATOM 1224 ND1 HIS A 82 -0.254 1.294 9.754 1.00 0.10 N ATOM 1225 CD2 HIS A 82 0.450 2.930 8.501 1.00 0.09 C ATOM 1226 CE1 HIS A 82 -0.886 2.382 10.142 1.00 0.12 C ATOM 1227 NE2 HIS A 82 -0.477 3.394 9.398 1.00 0.11 N ATOM 0 H HIS A 82 3.591 2.336 8.490 1.00 0.06 H new ATOM 0 HA HIS A 82 2.548 -0.103 9.839 1.00 0.05 H new ATOM 0 HB2 HIS A 82 1.808 0.940 7.110 1.00 0.05 H new ATOM 0 HB3 HIS A 82 1.054 -0.347 8.029 1.00 0.05 H new ATOM 0 HD2 HIS A 82 0.965 3.515 7.753 1.00 0.09 H new ATOM 0 HE1 HIS A 82 -1.616 2.438 10.936 1.00 0.12 H new ATOM 0 HE2 HIS A 82 -0.797 4.359 9.478 1.00 0.11 H new ATOM 1236 N PRO A 83 4.549 -1.201 8.857 1.00 0.05 N ATOM 1237 CA PRO A 83 5.847 -1.740 8.442 1.00 0.06 C ATOM 1238 C PRO A 83 5.854 -2.382 7.065 1.00 0.05 C ATOM 1239 O PRO A 83 6.781 -2.174 6.288 1.00 0.06 O ATOM 1240 CB PRO A 83 6.155 -2.792 9.515 1.00 0.08 C ATOM 1241 CG PRO A 83 4.832 -3.125 10.116 1.00 0.09 C ATOM 1242 CD PRO A 83 4.047 -1.849 10.070 1.00 0.06 C ATOM 0 HA PRO A 83 6.582 -0.940 8.359 1.00 0.06 H new ATOM 0 HB2 PRO A 83 6.625 -3.674 9.080 1.00 0.08 H new ATOM 0 HB3 PRO A 83 6.843 -2.402 10.265 1.00 0.08 H new ATOM 0 HG2 PRO A 83 4.332 -3.915 9.555 1.00 0.09 H new ATOM 0 HG3 PRO A 83 4.943 -3.482 11.140 1.00 0.09 H new ATOM 0 HD2 PRO A 83 2.975 -2.036 10.014 1.00 0.06 H new ATOM 0 HD3 PRO A 83 4.218 -1.237 10.956 1.00 0.06 H new ATOM 1250 N THR A 84 4.835 -3.158 6.761 1.00 0.04 N ATOM 1251 CA THR A 84 4.838 -3.939 5.557 1.00 0.04 C ATOM 1252 C THR A 84 3.702 -3.527 4.657 1.00 0.03 C ATOM 1253 O THR A 84 2.737 -2.922 5.113 1.00 0.03 O ATOM 1254 CB THR A 84 4.710 -5.429 5.894 1.00 0.06 C ATOM 1255 OG1 THR A 84 3.461 -5.668 6.558 1.00 0.07 O ATOM 1256 CG2 THR A 84 5.852 -5.876 6.793 1.00 0.07 C ATOM 0 H THR A 84 3.998 -3.260 7.335 1.00 0.04 H new ATOM 0 HA THR A 84 5.781 -3.766 5.039 1.00 0.04 H new ATOM 0 HB THR A 84 4.750 -5.998 4.965 1.00 0.06 H new ATOM 0 HG1 THR A 84 3.507 -6.516 7.046 1.00 0.07 H new ATOM 0 HG21 THR A 84 5.742 -6.936 7.020 1.00 0.07 H new ATOM 0 HG22 THR A 84 6.802 -5.710 6.284 1.00 0.07 H new ATOM 0 HG23 THR A 84 5.832 -5.302 7.720 1.00 0.07 H new ATOM 1264 N PRO A 85 3.802 -3.842 3.362 1.00 0.04 N ATOM 1265 CA PRO A 85 2.707 -3.632 2.421 1.00 0.03 C ATOM 1266 C PRO A 85 1.465 -4.370 2.883 1.00 0.04 C ATOM 1267 O PRO A 85 0.352 -4.088 2.465 1.00 0.04 O ATOM 1268 CB PRO A 85 3.229 -4.221 1.108 1.00 0.04 C ATOM 1269 CG PRO A 85 4.711 -4.262 1.249 1.00 0.05 C ATOM 1270 CD PRO A 85 4.995 -4.407 2.715 1.00 0.04 C ATOM 0 HA PRO A 85 2.425 -2.583 2.326 1.00 0.03 H new ATOM 0 HB2 PRO A 85 2.824 -5.218 0.937 1.00 0.04 H new ATOM 0 HB3 PRO A 85 2.933 -3.607 0.258 1.00 0.04 H new ATOM 0 HG2 PRO A 85 5.131 -5.097 0.688 1.00 0.05 H new ATOM 0 HG3 PRO A 85 5.164 -3.352 0.854 1.00 0.05 H new ATOM 0 HD2 PRO A 85 5.144 -5.451 2.992 1.00 0.04 H new ATOM 0 HD3 PRO A 85 5.898 -3.869 3.002 1.00 0.04 H new ATOM 1278 N HIS A 86 1.686 -5.300 3.781 1.00 0.04 N ATOM 1279 CA HIS A 86 0.608 -6.023 4.417 1.00 0.04 C ATOM 1280 C HIS A 86 -0.077 -5.106 5.418 1.00 0.04 C ATOM 1281 O HIS A 86 -1.295 -4.960 5.416 1.00 0.06 O ATOM 1282 CB HIS A 86 1.174 -7.273 5.097 1.00 0.06 C ATOM 1283 CG HIS A 86 0.400 -7.757 6.288 1.00 0.10 C ATOM 1284 ND1 HIS A 86 -0.439 -8.848 6.258 1.00 0.15 N ATOM 1285 CD2 HIS A 86 0.371 -7.294 7.560 1.00 0.11 C ATOM 1286 CE1 HIS A 86 -0.948 -9.039 7.461 1.00 0.18 C ATOM 1287 NE2 HIS A 86 -0.472 -8.110 8.270 1.00 0.16 N ATOM 0 H HIS A 86 2.617 -5.578 4.092 1.00 0.04 H new ATOM 0 HA HIS A 86 -0.130 -6.342 3.681 1.00 0.04 H new ATOM 0 HB2 HIS A 86 1.221 -8.077 4.363 1.00 0.06 H new ATOM 0 HB3 HIS A 86 2.198 -7.066 5.409 1.00 0.06 H new ATOM 0 HD2 HIS A 86 0.911 -6.441 7.944 1.00 0.11 H new ATOM 0 HE1 HIS A 86 -1.638 -9.823 7.737 1.00 0.18 H new ATOM 0 HE2 HIS A 86 -0.695 -8.015 9.261 1.00 0.16 H new ATOM 1296 N ALA A 87 0.741 -4.459 6.238 1.00 0.03 N ATOM 1297 CA ALA A 87 0.259 -3.570 7.288 1.00 0.03 C ATOM 1298 C ALA A 87 -0.305 -2.310 6.681 1.00 0.03 C ATOM 1299 O ALA A 87 -1.165 -1.640 7.249 1.00 0.06 O ATOM 1300 CB ALA A 87 1.391 -3.213 8.234 1.00 0.04 C ATOM 0 H ALA A 87 1.757 -4.535 6.194 1.00 0.03 H new ATOM 0 HA ALA A 87 -0.524 -4.084 7.845 1.00 0.03 H new ATOM 0 HB1 ALA A 87 1.018 -2.549 9.013 1.00 0.04 H new ATOM 0 HB2 ALA A 87 1.785 -4.122 8.689 1.00 0.04 H new ATOM 0 HB3 ALA A 87 2.184 -2.712 7.679 1.00 0.04 H new ATOM 1306 N VAL A 88 0.196 -2.011 5.512 1.00 0.02 N ATOM 1307 CA VAL A 88 -0.188 -0.825 4.797 1.00 0.03 C ATOM 1308 C VAL A 88 -1.466 -1.061 4.031 1.00 0.03 C ATOM 1309 O VAL A 88 -2.364 -0.228 4.043 1.00 0.04 O ATOM 1310 CB VAL A 88 0.919 -0.399 3.830 1.00 0.03 C ATOM 1311 CG1 VAL A 88 0.430 0.689 2.904 1.00 0.04 C ATOM 1312 CG2 VAL A 88 2.158 0.043 4.590 1.00 0.03 C ATOM 0 H VAL A 88 0.885 -2.586 5.028 1.00 0.02 H new ATOM 0 HA VAL A 88 -0.350 -0.029 5.524 1.00 0.03 H new ATOM 0 HB VAL A 88 1.191 -1.260 3.220 1.00 0.03 H new ATOM 0 HG11 VAL A 88 1.233 0.977 2.225 1.00 0.04 H new ATOM 0 HG12 VAL A 88 -0.419 0.322 2.327 1.00 0.04 H new ATOM 0 HG13 VAL A 88 0.123 1.555 3.490 1.00 0.04 H new ATOM 0 HG21 VAL A 88 2.932 0.341 3.883 1.00 0.03 H new ATOM 0 HG22 VAL A 88 1.909 0.887 5.233 1.00 0.03 H new ATOM 0 HG23 VAL A 88 2.524 -0.782 5.201 1.00 0.03 H new ATOM 1322 N ALA A 89 -1.552 -2.201 3.376 1.00 0.03 N ATOM 1323 CA ALA A 89 -2.746 -2.541 2.632 1.00 0.04 C ATOM 1324 C ALA A 89 -3.946 -2.597 3.550 1.00 0.04 C ATOM 1325 O ALA A 89 -4.998 -2.082 3.206 1.00 0.06 O ATOM 1326 CB ALA A 89 -2.587 -3.853 1.901 1.00 0.04 C ATOM 0 H ALA A 89 -0.813 -2.904 3.344 1.00 0.03 H new ATOM 0 HA ALA A 89 -2.905 -1.759 1.889 1.00 0.04 H new ATOM 0 HB1 ALA A 89 -3.502 -4.077 1.353 1.00 0.04 H new ATOM 0 HB2 ALA A 89 -1.754 -3.781 1.202 1.00 0.04 H new ATOM 0 HB3 ALA A 89 -2.390 -4.648 2.620 1.00 0.04 H new ATOM 1332 N GLU A 90 -3.791 -3.184 4.735 1.00 0.04 N ATOM 1333 CA GLU A 90 -4.905 -3.238 5.664 1.00 0.05 C ATOM 1334 C GLU A 90 -5.131 -1.863 6.274 1.00 0.05 C ATOM 1335 O GLU A 90 -6.224 -1.537 6.733 1.00 0.07 O ATOM 1336 CB GLU A 90 -4.669 -4.283 6.746 1.00 0.08 C ATOM 1337 CG GLU A 90 -3.343 -4.136 7.454 1.00 0.11 C ATOM 1338 CD GLU A 90 -3.190 -5.126 8.583 1.00 0.21 C ATOM 1339 OE1 GLU A 90 -3.435 -4.750 9.744 1.00 0.34 O ATOM 1340 OE2 GLU A 90 -2.812 -6.285 8.320 1.00 0.30 O ATOM 0 H GLU A 90 -2.928 -3.617 5.064 1.00 0.04 H new ATOM 0 HA GLU A 90 -5.801 -3.533 5.118 1.00 0.05 H new ATOM 0 HB2 GLU A 90 -5.472 -4.220 7.481 1.00 0.08 H new ATOM 0 HB3 GLU A 90 -4.724 -5.275 6.298 1.00 0.08 H new ATOM 0 HG2 GLU A 90 -2.533 -4.275 6.738 1.00 0.11 H new ATOM 0 HG3 GLU A 90 -3.252 -3.123 7.846 1.00 0.11 H new ATOM 1347 N HIS A 91 -4.082 -1.053 6.262 1.00 0.05 N ATOM 1348 CA HIS A 91 -4.187 0.333 6.646 1.00 0.05 C ATOM 1349 C HIS A 91 -5.015 1.097 5.618 1.00 0.05 C ATOM 1350 O HIS A 91 -5.622 2.121 5.926 1.00 0.06 O ATOM 1351 CB HIS A 91 -2.799 0.958 6.797 1.00 0.05 C ATOM 1352 CG HIS A 91 -2.837 2.443 6.904 1.00 0.06 C ATOM 1353 ND1 HIS A 91 -3.211 3.117 8.047 1.00 0.08 N ATOM 1354 CD2 HIS A 91 -2.581 3.384 5.977 1.00 0.07 C ATOM 1355 CE1 HIS A 91 -3.183 4.414 7.815 1.00 0.10 C ATOM 1356 NE2 HIS A 91 -2.800 4.606 6.566 1.00 0.09 N ATOM 0 H HIS A 91 -3.144 -1.343 5.987 1.00 0.05 H new ATOM 0 HA HIS A 91 -4.689 0.392 7.612 1.00 0.05 H new ATOM 0 HB2 HIS A 91 -2.317 0.548 7.684 1.00 0.05 H new ATOM 0 HB3 HIS A 91 -2.185 0.677 5.941 1.00 0.05 H new ATOM 0 HD2 HIS A 91 -2.263 3.211 4.960 1.00 0.07 H new ATOM 0 HE1 HIS A 91 -3.431 5.188 8.526 1.00 0.10 H new ATOM 0 HE2 HIS A 91 -2.686 5.513 6.113 1.00 0.09 H new ATOM 1365 N LEU A 92 -5.027 0.597 4.394 1.00 0.05 N ATOM 1366 CA LEU A 92 -5.802 1.206 3.329 1.00 0.06 C ATOM 1367 C LEU A 92 -7.277 0.897 3.503 1.00 0.08 C ATOM 1368 O LEU A 92 -8.122 1.557 2.919 1.00 0.12 O ATOM 1369 CB LEU A 92 -5.274 0.755 1.963 1.00 0.07 C ATOM 1370 CG LEU A 92 -4.177 1.653 1.377 1.00 0.07 C ATOM 1371 CD1 LEU A 92 -3.241 2.158 2.462 1.00 0.07 C ATOM 1372 CD2 LEU A 92 -3.383 0.914 0.323 1.00 0.09 C ATOM 0 H LEU A 92 -4.506 -0.233 4.113 1.00 0.05 H new ATOM 0 HA LEU A 92 -5.691 2.289 3.380 1.00 0.06 H new ATOM 0 HB2 LEU A 92 -4.885 -0.259 2.055 1.00 0.07 H new ATOM 0 HB3 LEU A 92 -6.107 0.715 1.261 1.00 0.07 H new ATOM 0 HG LEU A 92 -4.669 2.509 0.916 1.00 0.07 H new ATOM 0 HD11 LEU A 92 -2.475 2.791 2.015 1.00 0.07 H new ATOM 0 HD12 LEU A 92 -3.808 2.735 3.192 1.00 0.07 H new ATOM 0 HD13 LEU A 92 -2.768 1.310 2.958 1.00 0.07 H new ATOM 0 HD21 LEU A 92 -2.611 1.571 -0.078 1.00 0.09 H new ATOM 0 HD22 LEU A 92 -2.916 0.035 0.768 1.00 0.09 H new ATOM 0 HD23 LEU A 92 -4.049 0.602 -0.482 1.00 0.09 H new ATOM 1384 N LEU A 93 -7.563 -0.071 4.365 1.00 0.08 N ATOM 1385 CA LEU A 93 -8.938 -0.450 4.692 1.00 0.10 C ATOM 1386 C LEU A 93 -9.485 0.540 5.685 1.00 0.11 C ATOM 1387 O LEU A 93 -10.674 0.839 5.721 1.00 0.13 O ATOM 1388 CB LEU A 93 -9.006 -1.840 5.310 1.00 0.12 C ATOM 1389 CG LEU A 93 -8.870 -3.029 4.362 1.00 0.13 C ATOM 1390 CD1 LEU A 93 -7.803 -2.784 3.316 1.00 0.44 C ATOM 1391 CD2 LEU A 93 -8.530 -4.263 5.166 1.00 0.42 C ATOM 0 H LEU A 93 -6.854 -0.615 4.857 1.00 0.08 H new ATOM 0 HA LEU A 93 -9.520 -0.454 3.770 1.00 0.10 H new ATOM 0 HB2 LEU A 93 -8.220 -1.915 6.062 1.00 0.12 H new ATOM 0 HB3 LEU A 93 -9.958 -1.932 5.833 1.00 0.12 H new ATOM 0 HG LEU A 93 -9.817 -3.169 3.841 1.00 0.13 H new ATOM 0 HD11 LEU A 93 -7.733 -3.650 2.658 1.00 0.44 H new ATOM 0 HD12 LEU A 93 -8.064 -1.903 2.730 1.00 0.44 H new ATOM 0 HD13 LEU A 93 -6.843 -2.622 3.806 1.00 0.44 H new ATOM 0 HD21 LEU A 93 -8.431 -5.118 4.497 1.00 0.42 H new ATOM 0 HD22 LEU A 93 -7.590 -4.105 5.695 1.00 0.42 H new ATOM 0 HD23 LEU A 93 -9.324 -4.457 5.887 1.00 0.42 H new ATOM 1403 N GLU A 94 -8.574 1.048 6.486 1.00 0.11 N ATOM 1404 CA GLU A 94 -8.877 2.043 7.490 1.00 0.13 C ATOM 1405 C GLU A 94 -9.458 3.286 6.835 1.00 0.14 C ATOM 1406 O GLU A 94 -10.278 3.996 7.415 1.00 0.17 O ATOM 1407 CB GLU A 94 -7.590 2.382 8.227 1.00 0.15 C ATOM 1408 CG GLU A 94 -7.069 1.248 9.093 1.00 0.26 C ATOM 1409 CD GLU A 94 -8.002 0.905 10.233 1.00 0.44 C ATOM 1410 OE1 GLU A 94 -8.992 0.182 10.008 1.00 0.59 O ATOM 1411 OE2 GLU A 94 -7.742 1.356 11.364 1.00 0.64 O ATOM 0 H GLU A 94 -7.591 0.778 6.458 1.00 0.11 H new ATOM 0 HA GLU A 94 -9.615 1.657 8.193 1.00 0.13 H new ATOM 0 HB2 GLU A 94 -6.825 2.653 7.499 1.00 0.15 H new ATOM 0 HB3 GLU A 94 -7.760 3.258 8.853 1.00 0.15 H new ATOM 0 HG2 GLU A 94 -6.919 0.364 8.474 1.00 0.26 H new ATOM 0 HG3 GLU A 94 -6.095 1.523 9.497 1.00 0.26 H new ATOM 1418 N GLN A 95 -9.039 3.515 5.602 1.00 0.12 N ATOM 1419 CA GLN A 95 -9.449 4.672 4.840 1.00 0.14 C ATOM 1420 C GLN A 95 -10.829 4.437 4.230 1.00 0.15 C ATOM 1421 O GLN A 95 -11.542 5.374 3.868 1.00 0.16 O ATOM 1422 CB GLN A 95 -8.423 4.881 3.733 1.00 0.13 C ATOM 1423 CG GLN A 95 -6.996 4.622 4.178 1.00 0.11 C ATOM 1424 CD GLN A 95 -6.479 5.670 5.128 1.00 0.14 C ATOM 1425 OE1 GLN A 95 -6.836 6.843 5.047 1.00 0.18 O ATOM 1426 NE2 GLN A 95 -5.648 5.239 6.052 1.00 0.13 N ATOM 0 H GLN A 95 -8.400 2.896 5.102 1.00 0.12 H new ATOM 0 HA GLN A 95 -9.506 5.550 5.483 1.00 0.14 H new ATOM 0 HB2 GLN A 95 -8.661 4.222 2.898 1.00 0.13 H new ATOM 0 HB3 GLN A 95 -8.501 5.904 3.364 1.00 0.13 H new ATOM 0 HG2 GLN A 95 -6.942 3.645 4.658 1.00 0.11 H new ATOM 0 HG3 GLN A 95 -6.349 4.582 3.302 1.00 0.11 H new ATOM 0 HE21 GLN A 95 -5.381 4.255 6.079 1.00 0.13 H new ATOM 0 HE22 GLN A 95 -5.271 5.889 6.742 1.00 0.13 H new ATOM 1435 N ILE A 96 -11.186 3.169 4.136 1.00 0.16 N ATOM 1436 CA ILE A 96 -12.372 2.726 3.430 1.00 0.19 C ATOM 1437 C ILE A 96 -13.649 2.958 4.237 1.00 0.24 C ATOM 1438 O ILE A 96 -13.670 2.822 5.461 1.00 0.25 O ATOM 1439 CB ILE A 96 -12.177 1.245 3.075 1.00 0.17 C ATOM 1440 CG1 ILE A 96 -10.861 1.123 2.331 1.00 0.15 C ATOM 1441 CG2 ILE A 96 -13.306 0.673 2.247 1.00 0.19 C ATOM 1442 CD1 ILE A 96 -10.845 1.817 0.984 1.00 0.19 C ATOM 0 H ILE A 96 -10.652 2.408 4.555 1.00 0.16 H new ATOM 0 HA ILE A 96 -12.499 3.314 2.521 1.00 0.19 H new ATOM 0 HB ILE A 96 -12.170 0.666 3.998 1.00 0.17 H new ATOM 0 HG12 ILE A 96 -10.066 1.538 2.951 1.00 0.15 H new ATOM 0 HG13 ILE A 96 -10.634 0.067 2.186 1.00 0.15 H new ATOM 0 HG21 ILE A 96 -13.104 -0.376 2.032 1.00 0.19 H new ATOM 0 HG22 ILE A 96 -14.241 0.757 2.800 1.00 0.19 H new ATOM 0 HG23 ILE A 96 -13.387 1.226 1.311 1.00 0.19 H new ATOM 0 HD11 ILE A 96 -9.869 1.683 0.517 1.00 0.19 H new ATOM 0 HD12 ILE A 96 -11.616 1.387 0.344 1.00 0.19 H new ATOM 0 HD13 ILE A 96 -11.038 2.881 1.121 1.00 0.19 H new ATOM 1454 N PRO A 97 -14.718 3.347 3.530 1.00 0.27 N ATOM 1455 CA PRO A 97 -16.006 3.745 4.115 1.00 0.33 C ATOM 1456 C PRO A 97 -16.896 2.572 4.543 1.00 0.35 C ATOM 1457 O PRO A 97 -17.748 2.116 3.777 1.00 0.36 O ATOM 1458 CB PRO A 97 -16.662 4.491 2.959 1.00 0.36 C ATOM 1459 CG PRO A 97 -16.166 3.769 1.765 1.00 0.33 C ATOM 1460 CD PRO A 97 -14.740 3.452 2.065 1.00 0.28 C ATOM 0 HA PRO A 97 -15.865 4.316 5.033 1.00 0.33 H new ATOM 0 HB2 PRO A 97 -17.750 4.460 3.025 1.00 0.36 H new ATOM 0 HB3 PRO A 97 -16.374 5.542 2.943 1.00 0.36 H new ATOM 0 HG2 PRO A 97 -16.742 2.861 1.586 1.00 0.33 H new ATOM 0 HG3 PRO A 97 -16.253 4.383 0.869 1.00 0.33 H new ATOM 0 HD2 PRO A 97 -14.426 2.522 1.590 1.00 0.28 H new ATOM 0 HD3 PRO A 97 -14.070 4.234 1.708 1.00 0.28 H new ATOM 1468 N GLY A 98 -16.704 2.089 5.760 1.00 0.36 N ATOM 1469 CA GLY A 98 -17.588 1.070 6.311 1.00 0.39 C ATOM 1470 C GLY A 98 -17.312 -0.326 5.780 1.00 0.38 C ATOM 1471 O GLY A 98 -17.054 -1.251 6.555 1.00 0.42 O ATOM 0 H GLY A 98 -15.951 2.382 6.382 1.00 0.36 H new ATOM 0 HA2 GLY A 98 -17.489 1.063 7.396 1.00 0.39 H new ATOM 0 HA3 GLY A 98 -18.621 1.337 6.087 1.00 0.39 H new ATOM 1475 N ILE A 99 -17.386 -0.478 4.462 1.00 0.34 N ATOM 1476 CA ILE A 99 -17.101 -1.751 3.796 1.00 0.34 C ATOM 1477 C ILE A 99 -15.736 -2.293 4.201 1.00 0.37 C ATOM 1478 O ILE A 99 -15.536 -3.504 4.283 1.00 0.59 O ATOM 1479 CB ILE A 99 -17.132 -1.604 2.260 1.00 0.32 C ATOM 1480 CG1 ILE A 99 -16.691 -0.195 1.866 1.00 0.39 C ATOM 1481 CG2 ILE A 99 -18.517 -1.912 1.716 1.00 0.34 C ATOM 1482 CD1 ILE A 99 -15.948 -0.121 0.555 1.00 0.29 C ATOM 0 H ILE A 99 -17.644 0.274 3.823 1.00 0.34 H new ATOM 0 HA ILE A 99 -17.879 -2.446 4.110 1.00 0.34 H new ATOM 0 HB ILE A 99 -16.438 -2.322 1.823 1.00 0.32 H new ATOM 0 HG12 ILE A 99 -17.571 0.446 1.808 1.00 0.39 H new ATOM 0 HG13 ILE A 99 -16.055 0.208 2.654 1.00 0.39 H new ATOM 0 HG21 ILE A 99 -18.515 -1.802 0.632 1.00 0.34 H new ATOM 0 HG22 ILE A 99 -18.791 -2.934 1.976 1.00 0.34 H new ATOM 0 HG23 ILE A 99 -19.240 -1.221 2.149 1.00 0.34 H new ATOM 0 HD11 ILE A 99 -15.672 0.914 0.351 1.00 0.29 H new ATOM 0 HD12 ILE A 99 -15.047 -0.732 0.612 1.00 0.29 H new ATOM 0 HD13 ILE A 99 -16.587 -0.491 -0.247 1.00 0.29 H new ATOM 1494 N GLY A 100 -14.809 -1.387 4.459 1.00 0.26 N ATOM 1495 CA GLY A 100 -13.479 -1.766 4.865 1.00 0.28 C ATOM 1496 C GLY A 100 -13.162 -1.234 6.242 1.00 0.56 C ATOM 1497 O GLY A 100 -13.741 -0.193 6.617 1.00 1.33 O ATOM 1498 OXT GLY A 100 -12.355 -1.853 6.967 1.00 1.31 O ATOM 0 H GLY A 100 -14.960 -0.380 4.392 1.00 0.26 H new ATOM 0 HA2 GLY A 100 -13.389 -2.852 4.861 1.00 0.28 H new ATOM 0 HA3 GLY A 100 -12.753 -1.384 4.147 1.00 0.28 H new