USER MOD reduce.3.24.130724 H: found=0, std=0, add=453, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 381 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 16 GLN :FLIP amide:sc= -0.689 F(o=-2.2!,f=0.14) USER MOD Set 1.2: A 24 THR OG1 : rot 91:sc= 0.832 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot -147:sc= 1.25 USER MOD Single : A 18 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0361) USER MOD Single : A 19 SER OG : rot -87:sc= 1.25 USER MOD Single : A 25 MET CE :methyl 138:sc= -0.0664 (180deg=-1.99) USER MOD Single : A 26 LYS NZ :NH3+ 167:sc= 1.22 (180deg=0.967) USER MOD Single : A 27 LYS NZ :NH3+ -131:sc= 0.0456 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 ASN :FLIP amide:sc= -3.34! C(o=-6.6!,f=-3.3!) USER MOD Single : A 36 SER OG : rot -79:sc= 0.227 USER MOD Single : A 37 THR OG1 : rot -25:sc= 0.41 USER MOD Single : A 38 ASN : amide:sc= -0.0381 K(o=-0.038,f=-1.3!) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 ASN : amide:sc= -1.36! C(o=-1.4!,f=-6.3!) USER MOD Single : A 50 GLN : amide:sc= 1.11 K(o=1.1,f=-0.79) USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 LYS NZ :NH3+ 170:sc=-0.000288 (180deg=-0.0897) USER MOD Single : A 60 LYS NZ :NH3+ -170:sc= -1.47 (180deg=-1.61) USER MOD ----------------------------------------------------------------- ATOM 94 N LEU A 8 -9.211 1.548 -0.925 1.00 0.38 N ATOM 95 CA LEU A 8 -8.102 1.904 -1.819 1.00 0.31 C ATOM 96 C LEU A 8 -7.126 2.889 -1.160 1.00 0.29 C ATOM 97 O LEU A 8 -7.490 3.665 -0.271 1.00 0.42 O ATOM 98 CB LEU A 8 -8.630 2.493 -3.139 1.00 0.33 C ATOM 99 CG LEU A 8 -9.418 1.528 -4.030 1.00 0.38 C ATOM 100 CD1 LEU A 8 -10.088 2.288 -5.164 1.00 0.78 C ATOM 101 CD2 LEU A 8 -8.501 0.452 -4.593 1.00 0.65 C ATOM 0 HA LEU A 8 -7.557 0.984 -2.031 1.00 0.31 H new ATOM 0 HB2 LEU A 8 -9.268 3.345 -2.905 1.00 0.33 H new ATOM 0 HB3 LEU A 8 -7.783 2.875 -3.709 1.00 0.33 H new ATOM 0 HG LEU A 8 -10.186 1.048 -3.424 1.00 0.38 H new ATOM 0 HD11 LEU A 8 -10.645 1.591 -5.790 1.00 0.78 H new ATOM 0 HD12 LEU A 8 -10.771 3.030 -4.751 1.00 0.78 H new ATOM 0 HD13 LEU A 8 -9.329 2.789 -5.765 1.00 0.78 H new ATOM 0 HD21 LEU A 8 -9.078 -0.224 -5.223 1.00 0.65 H new ATOM 0 HD22 LEU A 8 -7.714 0.918 -5.186 1.00 0.65 H new ATOM 0 HD23 LEU A 8 -8.053 -0.110 -3.773 1.00 0.65 H new ATOM 112 N VAL A 9 -5.875 2.834 -1.589 1.00 0.16 N ATOM 113 CA VAL A 9 -4.865 3.781 -1.139 1.00 0.14 C ATOM 114 C VAL A 9 -4.078 4.314 -2.320 1.00 0.12 C ATOM 115 O VAL A 9 -3.887 3.623 -3.316 1.00 0.15 O ATOM 116 CB VAL A 9 -3.881 3.176 -0.110 1.00 0.15 C ATOM 117 CG1 VAL A 9 -4.511 3.113 1.271 1.00 0.19 C ATOM 118 CG2 VAL A 9 -3.419 1.796 -0.550 1.00 0.15 C ATOM 0 H VAL A 9 -5.533 2.139 -2.253 1.00 0.16 H new ATOM 0 HA VAL A 9 -5.405 4.588 -0.644 1.00 0.14 H new ATOM 0 HB VAL A 9 -3.009 3.828 -0.057 1.00 0.15 H new ATOM 0 HG11 VAL A 9 -3.799 2.684 1.976 1.00 0.19 H new ATOM 0 HG12 VAL A 9 -4.781 4.118 1.594 1.00 0.19 H new ATOM 0 HG13 VAL A 9 -5.406 2.491 1.235 1.00 0.19 H new ATOM 0 HG21 VAL A 9 -2.728 1.391 0.189 1.00 0.15 H new ATOM 0 HG22 VAL A 9 -4.281 1.135 -0.641 1.00 0.15 H new ATOM 0 HG23 VAL A 9 -2.916 1.871 -1.514 1.00 0.15 H new ATOM 128 N LEU A 10 -3.644 5.548 -2.211 1.00 0.11 N ATOM 129 CA LEU A 10 -2.890 6.185 -3.271 1.00 0.10 C ATOM 130 C LEU A 10 -1.423 6.307 -2.877 1.00 0.08 C ATOM 131 O LEU A 10 -1.102 6.836 -1.815 1.00 0.10 O ATOM 132 CB LEU A 10 -3.496 7.559 -3.578 1.00 0.12 C ATOM 133 CG LEU A 10 -2.541 8.585 -4.184 1.00 0.13 C ATOM 134 CD1 LEU A 10 -2.259 8.260 -5.641 1.00 0.16 C ATOM 135 CD2 LEU A 10 -3.102 9.990 -4.039 1.00 0.17 C ATOM 0 H LEU A 10 -3.801 6.137 -1.393 1.00 0.11 H new ATOM 0 HA LEU A 10 -2.943 5.573 -4.172 1.00 0.10 H new ATOM 0 HB2 LEU A 10 -4.333 7.421 -4.262 1.00 0.12 H new ATOM 0 HB3 LEU A 10 -3.903 7.970 -2.654 1.00 0.12 H new ATOM 0 HG LEU A 10 -1.598 8.540 -3.640 1.00 0.13 H new ATOM 0 HD11 LEU A 10 -1.577 9.003 -6.054 1.00 0.16 H new ATOM 0 HD12 LEU A 10 -1.805 7.271 -5.712 1.00 0.16 H new ATOM 0 HD13 LEU A 10 -3.192 8.272 -6.204 1.00 0.16 H new ATOM 0 HD21 LEU A 10 -2.407 10.706 -4.477 1.00 0.17 H new ATOM 0 HD22 LEU A 10 -4.061 10.054 -4.553 1.00 0.17 H new ATOM 0 HD23 LEU A 10 -3.241 10.219 -2.982 1.00 0.17 H new ATOM 146 N ALA A 11 -0.538 5.795 -3.720 1.00 0.07 N ATOM 147 CA ALA A 11 0.889 5.871 -3.456 1.00 0.08 C ATOM 148 C ALA A 11 1.396 7.292 -3.673 1.00 0.08 C ATOM 149 O ALA A 11 1.384 7.798 -4.798 1.00 0.10 O ATOM 150 CB ALA A 11 1.644 4.889 -4.337 1.00 0.10 C ATOM 0 H ALA A 11 -0.784 5.324 -4.591 1.00 0.07 H new ATOM 0 HA ALA A 11 1.065 5.601 -2.415 1.00 0.08 H new ATOM 0 HB1 ALA A 11 2.711 4.958 -4.127 1.00 0.10 H new ATOM 0 HB2 ALA A 11 1.299 3.876 -4.131 1.00 0.10 H new ATOM 0 HB3 ALA A 11 1.464 5.128 -5.385 1.00 0.10 H new ATOM 156 N LEU A 12 1.825 7.935 -2.593 1.00 0.11 N ATOM 157 CA LEU A 12 2.311 9.308 -2.666 1.00 0.11 C ATOM 158 C LEU A 12 3.751 9.338 -3.124 1.00 0.11 C ATOM 159 O LEU A 12 4.134 10.158 -3.958 1.00 0.11 O ATOM 160 CB LEU A 12 2.220 9.991 -1.301 1.00 0.15 C ATOM 161 CG LEU A 12 0.829 9.995 -0.663 1.00 0.13 C ATOM 162 CD1 LEU A 12 0.884 10.622 0.718 1.00 0.14 C ATOM 163 CD2 LEU A 12 -0.166 10.733 -1.550 1.00 0.15 C ATOM 0 H LEU A 12 1.846 7.528 -1.658 1.00 0.11 H new ATOM 0 HA LEU A 12 1.684 9.840 -3.382 1.00 0.11 H new ATOM 0 HB2 LEU A 12 2.913 9.498 -0.619 1.00 0.15 H new ATOM 0 HB3 LEU A 12 2.556 11.022 -1.406 1.00 0.15 H new ATOM 0 HG LEU A 12 0.492 8.963 -0.560 1.00 0.13 H new ATOM 0 HD11 LEU A 12 -0.113 10.618 1.159 1.00 0.14 H new ATOM 0 HD12 LEU A 12 1.563 10.050 1.350 1.00 0.14 H new ATOM 0 HD13 LEU A 12 1.241 11.649 0.637 1.00 0.14 H new ATOM 0 HD21 LEU A 12 -1.149 10.725 -1.079 1.00 0.15 H new ATOM 0 HD22 LEU A 12 0.163 11.763 -1.686 1.00 0.15 H new ATOM 0 HD23 LEU A 12 -0.224 10.239 -2.520 1.00 0.15 H new ATOM 174 N TYR A 13 4.543 8.436 -2.573 1.00 0.14 N ATOM 175 CA TYR A 13 5.964 8.414 -2.838 1.00 0.13 C ATOM 176 C TYR A 13 6.365 7.027 -3.319 1.00 0.15 C ATOM 177 O TYR A 13 5.742 6.034 -2.937 1.00 0.21 O ATOM 178 CB TYR A 13 6.752 8.767 -1.566 1.00 0.15 C ATOM 179 CG TYR A 13 6.105 9.832 -0.696 1.00 0.17 C ATOM 180 CD1 TYR A 13 5.846 11.093 -1.211 1.00 0.20 C ATOM 181 CD2 TYR A 13 5.741 9.579 0.621 1.00 0.21 C ATOM 182 CE1 TYR A 13 5.249 12.074 -0.442 1.00 0.23 C ATOM 183 CE2 TYR A 13 5.140 10.552 1.396 1.00 0.25 C ATOM 184 CZ TYR A 13 4.948 11.767 0.935 1.00 0.24 C ATOM 185 OH TYR A 13 4.301 12.772 1.630 1.00 0.28 O ATOM 0 H TYR A 13 4.221 7.707 -1.937 1.00 0.14 H new ATOM 0 HA TYR A 13 6.193 9.152 -3.607 1.00 0.13 H new ATOM 0 HB2 TYR A 13 6.883 7.862 -0.973 1.00 0.15 H new ATOM 0 HB3 TYR A 13 7.747 9.106 -1.853 1.00 0.15 H new ATOM 0 HD1 TYR A 13 6.116 11.313 -2.233 1.00 0.20 H new ATOM 0 HD2 TYR A 13 5.931 8.605 1.046 1.00 0.21 H new ATOM 0 HE1 TYR A 13 5.015 13.042 -0.860 1.00 0.23 H new ATOM 0 HE2 TYR A 13 4.822 10.309 2.399 1.00 0.25 H new ATOM 0 HH TYR A 13 4.136 12.479 2.551 1.00 0.28 H new ATOM 194 N ASP A 14 7.381 6.960 -4.167 1.00 0.15 N ATOM 195 CA ASP A 14 7.902 5.680 -4.632 1.00 0.17 C ATOM 196 C ASP A 14 8.470 4.909 -3.451 1.00 0.15 C ATOM 197 O ASP A 14 9.067 5.501 -2.550 1.00 0.27 O ATOM 198 CB ASP A 14 9.009 5.879 -5.670 1.00 0.24 C ATOM 199 CG ASP A 14 8.725 6.994 -6.653 1.00 0.78 C ATOM 200 OD1 ASP A 14 8.728 8.171 -6.246 1.00 0.97 O ATOM 201 OD2 ASP A 14 8.467 6.692 -7.835 1.00 1.47 O ATOM 0 H ASP A 14 7.861 7.775 -4.548 1.00 0.15 H new ATOM 0 HA ASP A 14 7.084 5.126 -5.094 1.00 0.17 H new ATOM 0 HB2 ASP A 14 9.945 6.091 -5.154 1.00 0.24 H new ATOM 0 HB3 ASP A 14 9.151 4.949 -6.220 1.00 0.24 H new ATOM 205 N TYR A 15 8.297 3.600 -3.447 1.00 0.10 N ATOM 206 CA TYR A 15 8.793 2.793 -2.347 1.00 0.10 C ATOM 207 C TYR A 15 9.427 1.512 -2.854 1.00 0.11 C ATOM 208 O TYR A 15 8.860 0.817 -3.699 1.00 0.18 O ATOM 209 CB TYR A 15 7.668 2.462 -1.368 1.00 0.10 C ATOM 210 CG TYR A 15 8.155 1.781 -0.110 1.00 0.12 C ATOM 211 CD1 TYR A 15 8.952 2.460 0.799 1.00 0.16 C ATOM 212 CD2 TYR A 15 7.821 0.461 0.172 1.00 0.14 C ATOM 213 CE1 TYR A 15 9.406 1.851 1.949 1.00 0.19 C ATOM 214 CE2 TYR A 15 8.271 -0.158 1.324 1.00 0.17 C ATOM 215 CZ TYR A 15 9.065 0.543 2.209 1.00 0.19 C ATOM 216 OH TYR A 15 9.516 -0.063 3.360 1.00 0.22 O ATOM 0 H TYR A 15 7.823 3.078 -4.184 1.00 0.10 H new ATOM 0 HA TYR A 15 9.554 3.375 -1.827 1.00 0.10 H new ATOM 0 HB2 TYR A 15 7.148 3.381 -1.098 1.00 0.10 H new ATOM 0 HB3 TYR A 15 6.941 1.818 -1.864 1.00 0.10 H new ATOM 0 HD1 TYR A 15 9.222 3.487 0.602 1.00 0.16 H new ATOM 0 HD2 TYR A 15 7.200 -0.090 -0.519 1.00 0.14 H new ATOM 0 HE1 TYR A 15 10.027 2.398 2.643 1.00 0.19 H new ATOM 0 HE2 TYR A 15 8.003 -1.184 1.530 1.00 0.17 H new ATOM 0 HH TYR A 15 9.669 -1.016 3.190 1.00 0.22 H new ATOM 225 N GLN A 16 10.606 1.215 -2.336 1.00 0.17 N ATOM 226 CA GLN A 16 11.303 -0.009 -2.674 1.00 0.19 C ATOM 227 C GLN A 16 11.269 -0.960 -1.489 1.00 0.19 C ATOM 228 O GLN A 16 11.812 -0.656 -0.427 1.00 0.24 O ATOM 229 CB GLN A 16 12.748 0.305 -3.084 1.00 0.25 C ATOM 230 CG GLN A 16 13.602 -0.917 -3.404 1.00 0.78 C ATOM 231 CD GLN A 16 12.932 -1.871 -4.371 1.00 0.50 C ATOM 232 OE1 GLN A 16 12.255 -2.876 -3.835 1.00 0.50 O flip ATOM 233 NE2 GLN A 16 13.045 -1.725 -5.587 1.00 0.45 N flip ATOM 0 H GLN A 16 11.102 1.812 -1.674 1.00 0.17 H new ATOM 0 HA GLN A 16 10.807 -0.489 -3.518 1.00 0.19 H new ATOM 0 HB2 GLN A 16 12.729 0.957 -3.958 1.00 0.25 H new ATOM 0 HB3 GLN A 16 13.226 0.864 -2.279 1.00 0.25 H new ATOM 0 HG2 GLN A 16 14.552 -0.589 -3.826 1.00 0.78 H new ATOM 0 HG3 GLN A 16 13.830 -1.447 -2.479 1.00 0.78 H new ATOM 0 HE21 GLN A 16 13.575 -0.937 -5.959 1.00 0.45 H new ATOM 0 HE22 GLN A 16 12.608 -2.392 -6.223 1.00 0.45 H new ATOM 240 N GLU A 17 10.602 -2.094 -1.670 1.00 0.19 N ATOM 241 CA GLU A 17 10.519 -3.109 -0.629 1.00 0.21 C ATOM 242 C GLU A 17 11.913 -3.577 -0.224 1.00 0.29 C ATOM 243 O GLU A 17 12.775 -3.832 -1.070 1.00 0.33 O ATOM 244 CB GLU A 17 9.661 -4.292 -1.098 1.00 0.20 C ATOM 245 CG GLU A 17 10.267 -5.107 -2.230 1.00 0.24 C ATOM 246 CD GLU A 17 9.241 -5.972 -2.938 1.00 0.28 C ATOM 247 OE1 GLU A 17 8.525 -5.459 -3.814 1.00 0.41 O ATOM 248 OE2 GLU A 17 9.145 -7.176 -2.606 1.00 0.48 O ATOM 0 H GLU A 17 10.110 -2.333 -2.531 1.00 0.19 H new ATOM 0 HA GLU A 17 10.042 -2.668 0.246 1.00 0.21 H new ATOM 0 HB2 GLU A 17 9.481 -4.952 -0.249 1.00 0.20 H new ATOM 0 HB3 GLU A 17 8.690 -3.914 -1.420 1.00 0.20 H new ATOM 0 HG2 GLU A 17 10.729 -4.433 -2.951 1.00 0.24 H new ATOM 0 HG3 GLU A 17 11.060 -5.741 -1.833 1.00 0.24 H new ATOM 253 N LYS A 18 12.136 -3.647 1.074 1.00 0.35 N ATOM 254 CA LYS A 18 13.425 -4.042 1.614 1.00 0.46 C ATOM 255 C LYS A 18 13.365 -5.479 2.116 1.00 0.44 C ATOM 256 O LYS A 18 14.321 -5.992 2.698 1.00 0.57 O ATOM 257 CB LYS A 18 13.792 -3.082 2.744 1.00 0.58 C ATOM 258 CG LYS A 18 13.622 -1.631 2.336 1.00 1.30 C ATOM 259 CD LYS A 18 13.690 -0.685 3.518 1.00 1.26 C ATOM 260 CE LYS A 18 13.302 0.724 3.101 1.00 2.20 C ATOM 261 NZ LYS A 18 14.269 1.304 2.131 1.00 3.04 N ATOM 0 H LYS A 18 11.434 -3.433 1.782 1.00 0.35 H new ATOM 0 HA LYS A 18 14.189 -3.994 0.838 1.00 0.46 H new ATOM 0 HB2 LYS A 18 13.168 -3.290 3.613 1.00 0.58 H new ATOM 0 HB3 LYS A 18 14.825 -3.255 3.045 1.00 0.58 H new ATOM 0 HG2 LYS A 18 14.397 -1.366 1.617 1.00 1.30 H new ATOM 0 HG3 LYS A 18 12.664 -1.509 1.831 1.00 1.30 H new ATOM 0 HD2 LYS A 18 13.023 -1.033 4.307 1.00 1.26 H new ATOM 0 HD3 LYS A 18 14.699 -0.683 3.931 1.00 1.26 H new ATOM 0 HE2 LYS A 18 12.307 0.709 2.656 1.00 2.20 H new ATOM 0 HE3 LYS A 18 13.247 1.361 3.984 1.00 2.20 H new ATOM 0 HZ1 LYS A 18 14.015 2.294 1.938 1.00 3.04 H new ATOM 0 HZ2 LYS A 18 15.228 1.264 2.531 1.00 3.04 H new ATOM 0 HZ3 LYS A 18 14.241 0.760 1.245 1.00 3.04 H new ATOM 271 N SER A 19 12.232 -6.117 1.879 1.00 0.39 N ATOM 272 CA SER A 19 12.010 -7.492 2.285 1.00 0.40 C ATOM 273 C SER A 19 10.805 -8.041 1.529 1.00 0.36 C ATOM 274 O SER A 19 9.945 -7.268 1.109 1.00 0.29 O ATOM 275 CB SER A 19 11.770 -7.552 3.800 1.00 0.42 C ATOM 276 OG SER A 19 10.571 -6.887 4.155 1.00 0.85 O ATOM 0 H SER A 19 11.438 -5.694 1.398 1.00 0.39 H new ATOM 0 HA SER A 19 12.886 -8.097 2.052 1.00 0.40 H new ATOM 0 HB2 SER A 19 11.721 -8.592 4.122 1.00 0.42 H new ATOM 0 HB3 SER A 19 12.611 -7.095 4.322 1.00 0.42 H new ATOM 0 HG SER A 19 10.755 -5.935 4.297 1.00 0.85 H new ATOM 281 N PRO A 20 10.722 -9.369 1.328 1.00 0.45 N ATOM 282 CA PRO A 20 9.577 -9.998 0.645 1.00 0.48 C ATOM 283 C PRO A 20 8.264 -9.886 1.432 1.00 0.42 C ATOM 284 O PRO A 20 7.255 -10.492 1.066 1.00 0.66 O ATOM 285 CB PRO A 20 9.997 -11.465 0.510 1.00 0.62 C ATOM 286 CG PRO A 20 11.018 -11.673 1.573 1.00 0.63 C ATOM 287 CD PRO A 20 11.748 -10.365 1.698 1.00 0.56 C ATOM 0 HA PRO A 20 9.368 -9.508 -0.306 1.00 0.48 H new ATOM 0 HB2 PRO A 20 9.146 -12.133 0.644 1.00 0.62 H new ATOM 0 HB3 PRO A 20 10.409 -11.668 -0.478 1.00 0.62 H new ATOM 0 HG2 PRO A 20 10.549 -11.951 2.517 1.00 0.63 H new ATOM 0 HG3 PRO A 20 11.702 -12.479 1.307 1.00 0.63 H new ATOM 0 HD2 PRO A 20 12.117 -10.205 2.711 1.00 0.56 H new ATOM 0 HD3 PRO A 20 12.611 -10.320 1.033 1.00 0.56 H new ATOM 292 N ALA A 21 8.287 -9.119 2.515 1.00 0.28 N ATOM 293 CA ALA A 21 7.083 -8.844 3.282 1.00 0.24 C ATOM 294 C ALA A 21 6.583 -7.438 2.980 1.00 0.20 C ATOM 295 O ALA A 21 5.505 -7.041 3.418 1.00 0.28 O ATOM 296 CB ALA A 21 7.343 -9.013 4.771 1.00 0.27 C ATOM 0 H ALA A 21 9.130 -8.676 2.881 1.00 0.28 H new ATOM 0 HA ALA A 21 6.313 -9.559 2.992 1.00 0.24 H new ATOM 0 HB1 ALA A 21 6.429 -8.802 5.326 1.00 0.27 H new ATOM 0 HB2 ALA A 21 7.661 -10.036 4.971 1.00 0.27 H new ATOM 0 HB3 ALA A 21 8.125 -8.322 5.085 1.00 0.27 H new ATOM 302 N GLU A 22 7.381 -6.693 2.224 1.00 0.13 N ATOM 303 CA GLU A 22 7.039 -5.337 1.818 1.00 0.13 C ATOM 304 C GLU A 22 6.585 -5.327 0.362 1.00 0.16 C ATOM 305 O GLU A 22 6.493 -6.380 -0.269 1.00 0.26 O ATOM 306 CB GLU A 22 8.249 -4.418 1.984 1.00 0.15 C ATOM 307 CG GLU A 22 8.602 -4.111 3.423 1.00 0.19 C ATOM 308 CD GLU A 22 10.016 -3.596 3.567 1.00 0.26 C ATOM 309 OE1 GLU A 22 10.328 -2.541 2.975 1.00 0.29 O ATOM 310 OE2 GLU A 22 10.810 -4.222 4.293 1.00 0.47 O ATOM 0 H GLU A 22 8.284 -7.014 1.875 1.00 0.13 H new ATOM 0 HA GLU A 22 6.227 -4.977 2.450 1.00 0.13 H new ATOM 0 HB2 GLU A 22 9.110 -4.879 1.501 1.00 0.15 H new ATOM 0 HB3 GLU A 22 8.054 -3.481 1.462 1.00 0.15 H new ATOM 0 HG2 GLU A 22 7.906 -3.370 3.816 1.00 0.19 H new ATOM 0 HG3 GLU A 22 8.482 -5.012 4.025 1.00 0.19 H new ATOM 315 N VAL A 23 6.305 -4.146 -0.166 1.00 0.15 N ATOM 316 CA VAL A 23 5.909 -4.022 -1.565 1.00 0.20 C ATOM 317 C VAL A 23 6.598 -2.840 -2.251 1.00 0.16 C ATOM 318 O VAL A 23 6.715 -1.755 -1.680 1.00 0.19 O ATOM 319 CB VAL A 23 4.367 -3.880 -1.717 1.00 0.35 C ATOM 320 CG1 VAL A 23 4.002 -3.219 -3.029 1.00 1.19 C ATOM 321 CG2 VAL A 23 3.670 -5.229 -1.611 1.00 0.96 C ATOM 0 H VAL A 23 6.343 -3.265 0.346 1.00 0.15 H new ATOM 0 HA VAL A 23 6.228 -4.943 -2.053 1.00 0.20 H new ATOM 0 HB VAL A 23 4.025 -3.247 -0.898 1.00 0.35 H new ATOM 0 HG11 VAL A 23 2.918 -3.135 -3.105 1.00 1.19 H new ATOM 0 HG12 VAL A 23 4.447 -2.225 -3.072 1.00 1.19 H new ATOM 0 HG13 VAL A 23 4.378 -3.821 -3.857 1.00 1.19 H new ATOM 0 HG21 VAL A 23 2.594 -5.092 -1.722 1.00 0.96 H new ATOM 0 HG22 VAL A 23 4.035 -5.890 -2.397 1.00 0.96 H new ATOM 0 HG23 VAL A 23 3.881 -5.672 -0.638 1.00 0.96 H new ATOM 331 N THR A 24 7.068 -3.074 -3.473 1.00 0.17 N ATOM 332 CA THR A 24 7.583 -2.011 -4.322 1.00 0.16 C ATOM 333 C THR A 24 6.425 -1.330 -5.044 1.00 0.13 C ATOM 334 O THR A 24 5.615 -1.995 -5.692 1.00 0.16 O ATOM 335 CB THR A 24 8.572 -2.558 -5.372 1.00 0.23 C ATOM 336 OG1 THR A 24 9.615 -3.289 -4.719 1.00 0.29 O ATOM 337 CG2 THR A 24 9.178 -1.433 -6.202 1.00 0.24 C ATOM 0 H THR A 24 7.101 -4.001 -3.898 1.00 0.17 H new ATOM 0 HA THR A 24 8.109 -1.299 -3.686 1.00 0.16 H new ATOM 0 HB THR A 24 8.022 -3.218 -6.043 1.00 0.23 H new ATOM 0 HG1 THR A 24 9.362 -4.233 -4.654 1.00 0.29 H new ATOM 0 HG21 THR A 24 9.870 -1.852 -6.932 1.00 0.24 H new ATOM 0 HG22 THR A 24 8.384 -0.896 -6.721 1.00 0.24 H new ATOM 0 HG23 THR A 24 9.714 -0.746 -5.547 1.00 0.24 H new ATOM 345 N MET A 25 6.346 -0.015 -4.932 1.00 0.12 N ATOM 346 CA MET A 25 5.241 0.723 -5.523 1.00 0.12 C ATOM 347 C MET A 25 5.734 2.011 -6.168 1.00 0.11 C ATOM 348 O MET A 25 6.704 2.621 -5.712 1.00 0.15 O ATOM 349 CB MET A 25 4.172 1.038 -4.469 1.00 0.12 C ATOM 350 CG MET A 25 4.627 2.020 -3.396 1.00 0.10 C ATOM 351 SD MET A 25 3.358 2.336 -2.158 1.00 0.14 S ATOM 352 CE MET A 25 4.197 3.541 -1.138 1.00 0.15 C ATOM 0 H MET A 25 7.029 0.561 -4.441 1.00 0.12 H new ATOM 0 HA MET A 25 4.795 0.096 -6.295 1.00 0.12 H new ATOM 0 HB2 MET A 25 3.293 1.444 -4.969 1.00 0.12 H new ATOM 0 HB3 MET A 25 3.865 0.109 -3.989 1.00 0.12 H new ATOM 0 HG2 MET A 25 5.518 1.628 -2.905 1.00 0.10 H new ATOM 0 HG3 MET A 25 4.911 2.961 -3.867 1.00 0.10 H new ATOM 0 HE1 MET A 25 3.501 4.335 -0.866 1.00 0.15 H new ATOM 0 HE2 MET A 25 4.568 3.058 -0.234 1.00 0.15 H new ATOM 0 HE3 MET A 25 5.034 3.966 -1.691 1.00 0.15 H new ATOM 360 N LYS A 26 5.068 2.400 -7.242 1.00 0.14 N ATOM 361 CA LYS A 26 5.360 3.636 -7.942 1.00 0.18 C ATOM 362 C LYS A 26 4.276 4.659 -7.625 1.00 0.15 C ATOM 363 O LYS A 26 3.082 4.349 -7.700 1.00 0.17 O ATOM 364 CB LYS A 26 5.420 3.359 -9.450 1.00 0.29 C ATOM 365 CG LYS A 26 5.602 4.589 -10.321 1.00 1.03 C ATOM 366 CD LYS A 26 6.903 5.312 -10.020 1.00 0.91 C ATOM 367 CE LYS A 26 8.113 4.403 -10.183 1.00 1.19 C ATOM 368 NZ LYS A 26 9.369 5.099 -9.806 1.00 1.82 N ATOM 0 H LYS A 26 4.305 1.863 -7.654 1.00 0.14 H new ATOM 0 HA LYS A 26 6.322 4.034 -7.620 1.00 0.18 H new ATOM 0 HB2 LYS A 26 6.241 2.669 -9.645 1.00 0.29 H new ATOM 0 HB3 LYS A 26 4.501 2.854 -9.748 1.00 0.29 H new ATOM 0 HG2 LYS A 26 5.585 4.296 -11.371 1.00 1.03 H new ATOM 0 HG3 LYS A 26 4.765 5.270 -10.166 1.00 1.03 H new ATOM 0 HD2 LYS A 26 7.003 6.170 -10.684 1.00 0.91 H new ATOM 0 HD3 LYS A 26 6.875 5.699 -9.001 1.00 0.91 H new ATOM 0 HE2 LYS A 26 7.988 3.514 -9.564 1.00 1.19 H new ATOM 0 HE3 LYS A 26 8.179 4.065 -11.217 1.00 1.19 H new ATOM 0 HZ1 LYS A 26 10.137 4.404 -9.715 1.00 1.82 H new ATOM 0 HZ2 LYS A 26 9.615 5.793 -10.540 1.00 1.82 H new ATOM 0 HZ3 LYS A 26 9.236 5.588 -8.898 1.00 1.82 H new ATOM 378 N LYS A 27 4.680 5.868 -7.253 1.00 0.16 N ATOM 379 CA LYS A 27 3.715 6.887 -6.878 1.00 0.14 C ATOM 380 C LYS A 27 2.814 7.224 -8.060 1.00 0.13 C ATOM 381 O LYS A 27 3.233 7.165 -9.222 1.00 0.15 O ATOM 382 CB LYS A 27 4.393 8.150 -6.326 1.00 0.17 C ATOM 383 CG LYS A 27 4.837 9.167 -7.365 1.00 0.20 C ATOM 384 CD LYS A 27 6.135 8.769 -8.046 1.00 0.36 C ATOM 385 CE LYS A 27 6.762 9.943 -8.778 1.00 0.94 C ATOM 386 NZ LYS A 27 8.093 9.596 -9.340 1.00 1.04 N ATOM 0 H LYS A 27 5.656 6.161 -7.204 1.00 0.16 H new ATOM 0 HA LYS A 27 3.102 6.480 -6.074 1.00 0.14 H new ATOM 0 HB2 LYS A 27 3.704 8.639 -5.637 1.00 0.17 H new ATOM 0 HB3 LYS A 27 5.264 7.848 -5.744 1.00 0.17 H new ATOM 0 HG2 LYS A 27 4.055 9.280 -8.116 1.00 0.20 H new ATOM 0 HG3 LYS A 27 4.963 10.139 -6.888 1.00 0.20 H new ATOM 0 HD2 LYS A 27 6.835 8.387 -7.303 1.00 0.36 H new ATOM 0 HD3 LYS A 27 5.944 7.959 -8.751 1.00 0.36 H new ATOM 0 HE2 LYS A 27 6.101 10.265 -9.582 1.00 0.94 H new ATOM 0 HE3 LYS A 27 6.865 10.785 -8.094 1.00 0.94 H new ATOM 0 HZ1 LYS A 27 8.782 10.330 -9.079 1.00 1.04 H new ATOM 0 HZ2 LYS A 27 8.403 8.679 -8.959 1.00 1.04 H new ATOM 0 HZ3 LYS A 27 8.027 9.535 -10.376 1.00 1.04 H new ATOM 396 N GLY A 28 1.571 7.543 -7.754 1.00 0.13 N ATOM 397 CA GLY A 28 0.594 7.803 -8.789 1.00 0.15 C ATOM 398 C GLY A 28 -0.306 6.610 -9.024 1.00 0.14 C ATOM 399 O GLY A 28 -1.361 6.735 -9.645 1.00 0.21 O ATOM 0 H GLY A 28 1.217 7.628 -6.801 1.00 0.13 H new ATOM 0 HA2 GLY A 28 -0.011 8.665 -8.509 1.00 0.15 H new ATOM 0 HA3 GLY A 28 1.106 8.060 -9.716 1.00 0.15 H new ATOM 403 N ASP A 29 0.112 5.445 -8.540 1.00 0.13 N ATOM 404 CA ASP A 29 -0.701 4.240 -8.664 1.00 0.14 C ATOM 405 C ASP A 29 -1.725 4.155 -7.540 1.00 0.13 C ATOM 406 O ASP A 29 -1.522 4.708 -6.454 1.00 0.20 O ATOM 407 CB ASP A 29 0.163 2.975 -8.655 1.00 0.18 C ATOM 408 CG ASP A 29 0.732 2.645 -10.017 1.00 0.52 C ATOM 409 OD1 ASP A 29 -0.012 2.122 -10.871 1.00 0.77 O ATOM 410 OD2 ASP A 29 1.931 2.914 -10.243 1.00 0.87 O ATOM 0 H ASP A 29 1.003 5.310 -8.061 1.00 0.13 H new ATOM 0 HA ASP A 29 -1.219 4.304 -9.621 1.00 0.14 H new ATOM 0 HB2 ASP A 29 0.981 3.104 -7.946 1.00 0.18 H new ATOM 0 HB3 ASP A 29 -0.435 2.135 -8.303 1.00 0.18 H new ATOM 414 N ILE A 30 -2.818 3.450 -7.806 1.00 0.11 N ATOM 415 CA ILE A 30 -3.846 3.212 -6.799 1.00 0.11 C ATOM 416 C ILE A 30 -3.736 1.759 -6.350 1.00 0.11 C ATOM 417 O ILE A 30 -3.811 0.840 -7.172 1.00 0.18 O ATOM 418 CB ILE A 30 -5.296 3.484 -7.322 1.00 0.16 C ATOM 419 CG1 ILE A 30 -5.690 4.982 -7.324 1.00 0.33 C ATOM 420 CG2 ILE A 30 -6.308 2.724 -6.474 1.00 0.28 C ATOM 421 CD1 ILE A 30 -4.718 5.933 -7.992 1.00 0.30 C ATOM 0 H ILE A 30 -3.016 3.031 -8.715 1.00 0.11 H new ATOM 0 HA ILE A 30 -3.678 3.906 -5.976 1.00 0.11 H new ATOM 0 HB ILE A 30 -5.305 3.141 -8.357 1.00 0.16 H new ATOM 0 HG12 ILE A 30 -6.657 5.080 -7.817 1.00 0.33 H new ATOM 0 HG13 ILE A 30 -5.825 5.301 -6.291 1.00 0.33 H new ATOM 0 HG21 ILE A 30 -7.314 2.920 -6.846 1.00 0.28 H new ATOM 0 HG22 ILE A 30 -6.101 1.655 -6.531 1.00 0.28 H new ATOM 0 HG23 ILE A 30 -6.234 3.053 -5.437 1.00 0.28 H new ATOM 0 HD11 ILE A 30 -5.103 6.951 -7.929 1.00 0.30 H new ATOM 0 HD12 ILE A 30 -3.752 5.879 -7.489 1.00 0.30 H new ATOM 0 HD13 ILE A 30 -4.598 5.655 -9.039 1.00 0.30 H new ATOM 432 N LEU A 31 -3.534 1.548 -5.062 1.00 0.11 N ATOM 433 CA LEU A 31 -3.332 0.208 -4.548 1.00 0.11 C ATOM 434 C LEU A 31 -4.570 -0.262 -3.804 1.00 0.12 C ATOM 435 O LEU A 31 -5.371 0.549 -3.324 1.00 0.15 O ATOM 436 CB LEU A 31 -2.133 0.137 -3.596 1.00 0.12 C ATOM 437 CG LEU A 31 -1.010 1.160 -3.809 1.00 0.14 C ATOM 438 CD1 LEU A 31 0.148 0.843 -2.889 1.00 0.18 C ATOM 439 CD2 LEU A 31 -0.530 1.183 -5.249 1.00 0.14 C ATOM 0 H LEU A 31 -3.506 2.284 -4.357 1.00 0.11 H new ATOM 0 HA LEU A 31 -3.137 -0.437 -5.405 1.00 0.11 H new ATOM 0 HB2 LEU A 31 -2.503 0.248 -2.577 1.00 0.12 H new ATOM 0 HB3 LEU A 31 -1.700 -0.861 -3.671 1.00 0.12 H new ATOM 0 HG LEU A 31 -1.411 2.147 -3.578 1.00 0.14 H new ATOM 0 HD11 LEU A 31 0.944 1.571 -3.042 1.00 0.18 H new ATOM 0 HD12 LEU A 31 -0.188 0.886 -1.853 1.00 0.18 H new ATOM 0 HD13 LEU A 31 0.523 -0.157 -3.108 1.00 0.18 H new ATOM 0 HD21 LEU A 31 0.265 1.921 -5.356 1.00 0.14 H new ATOM 0 HD22 LEU A 31 -0.150 0.198 -5.522 1.00 0.14 H new ATOM 0 HD23 LEU A 31 -1.360 1.446 -5.905 1.00 0.14 H new ATOM 450 N THR A 32 -4.717 -1.566 -3.698 1.00 0.14 N ATOM 451 CA THR A 32 -5.818 -2.154 -2.963 1.00 0.17 C ATOM 452 C THR A 32 -5.483 -2.211 -1.472 1.00 0.14 C ATOM 453 O THR A 32 -4.444 -2.748 -1.088 1.00 0.16 O ATOM 454 CB THR A 32 -6.132 -3.571 -3.490 1.00 0.25 C ATOM 455 OG1 THR A 32 -6.515 -3.505 -4.869 1.00 0.37 O ATOM 456 CG2 THR A 32 -7.245 -4.221 -2.685 1.00 0.28 C ATOM 0 H THR A 32 -4.081 -2.245 -4.116 1.00 0.14 H new ATOM 0 HA THR A 32 -6.700 -1.530 -3.107 1.00 0.17 H new ATOM 0 HB THR A 32 -5.232 -4.177 -3.387 1.00 0.25 H new ATOM 0 HG1 THR A 32 -6.711 -4.407 -5.198 1.00 0.37 H new ATOM 0 HG21 THR A 32 -7.445 -5.218 -3.079 1.00 0.28 H new ATOM 0 HG22 THR A 32 -6.942 -4.297 -1.641 1.00 0.28 H new ATOM 0 HG23 THR A 32 -8.148 -3.615 -2.757 1.00 0.28 H new ATOM 464 N LEU A 33 -6.352 -1.643 -0.640 1.00 0.14 N ATOM 465 CA LEU A 33 -6.122 -1.635 0.800 1.00 0.15 C ATOM 466 C LEU A 33 -6.502 -2.979 1.401 1.00 0.16 C ATOM 467 O LEU A 33 -7.628 -3.448 1.240 1.00 0.30 O ATOM 468 CB LEU A 33 -6.911 -0.522 1.506 1.00 0.21 C ATOM 469 CG LEU A 33 -6.075 0.414 2.388 1.00 0.23 C ATOM 470 CD1 LEU A 33 -6.953 1.149 3.385 1.00 0.27 C ATOM 471 CD2 LEU A 33 -4.977 -0.337 3.123 1.00 0.21 C ATOM 0 H LEU A 33 -7.215 -1.186 -0.936 1.00 0.14 H new ATOM 0 HA LEU A 33 -5.060 -1.445 0.953 1.00 0.15 H new ATOM 0 HB2 LEU A 33 -7.420 0.076 0.750 1.00 0.21 H new ATOM 0 HB3 LEU A 33 -7.684 -0.982 2.122 1.00 0.21 H new ATOM 0 HG LEU A 33 -5.605 1.141 1.725 1.00 0.23 H new ATOM 0 HD11 LEU A 33 -6.336 1.806 3.998 1.00 0.27 H new ATOM 0 HD12 LEU A 33 -7.694 1.743 2.849 1.00 0.27 H new ATOM 0 HD13 LEU A 33 -7.461 0.427 4.025 1.00 0.27 H new ATOM 0 HD21 LEU A 33 -4.407 0.361 3.737 1.00 0.21 H new ATOM 0 HD22 LEU A 33 -5.422 -1.101 3.760 1.00 0.21 H new ATOM 0 HD23 LEU A 33 -4.313 -0.810 2.400 1.00 0.21 H new ATOM 482 N LEU A 34 -5.553 -3.591 2.078 1.00 0.10 N ATOM 483 CA LEU A 34 -5.762 -4.880 2.714 1.00 0.11 C ATOM 484 C LEU A 34 -5.765 -4.731 4.231 1.00 0.13 C ATOM 485 O LEU A 34 -6.468 -5.449 4.938 1.00 0.23 O ATOM 486 CB LEU A 34 -4.659 -5.842 2.273 1.00 0.12 C ATOM 487 CG LEU A 34 -4.622 -6.133 0.768 1.00 0.14 C ATOM 488 CD1 LEU A 34 -3.438 -7.015 0.424 1.00 0.19 C ATOM 489 CD2 LEU A 34 -5.915 -6.788 0.302 1.00 0.17 C ATOM 0 H LEU A 34 -4.615 -3.211 2.204 1.00 0.10 H new ATOM 0 HA LEU A 34 -6.730 -5.279 2.412 1.00 0.11 H new ATOM 0 HB2 LEU A 34 -3.696 -5.429 2.573 1.00 0.12 H new ATOM 0 HB3 LEU A 34 -4.783 -6.784 2.808 1.00 0.12 H new ATOM 0 HG LEU A 34 -4.515 -5.181 0.249 1.00 0.14 H new ATOM 0 HD11 LEU A 34 -3.429 -7.210 -0.648 1.00 0.19 H new ATOM 0 HD12 LEU A 34 -2.514 -6.511 0.709 1.00 0.19 H new ATOM 0 HD13 LEU A 34 -3.518 -7.959 0.964 1.00 0.19 H new ATOM 0 HD21 LEU A 34 -5.859 -6.982 -0.769 1.00 0.17 H new ATOM 0 HD22 LEU A 34 -6.059 -7.728 0.834 1.00 0.17 H new ATOM 0 HD23 LEU A 34 -6.754 -6.123 0.507 1.00 0.17 H new ATOM 500 N ASN A 35 -4.979 -3.786 4.718 1.00 0.10 N ATOM 501 CA ASN A 35 -4.890 -3.514 6.144 1.00 0.13 C ATOM 502 C ASN A 35 -4.467 -2.075 6.380 1.00 0.15 C ATOM 503 O ASN A 35 -3.568 -1.572 5.707 1.00 0.16 O ATOM 504 CB ASN A 35 -3.892 -4.475 6.812 1.00 0.15 C ATOM 505 CG ASN A 35 -3.131 -3.849 7.973 1.00 0.18 C ATOM 506 OD1 ASN A 35 -2.049 -3.146 7.668 1.00 0.23 O flip ATOM 507 ND2 ASN A 35 -3.532 -3.963 9.128 1.00 0.18 N flip ATOM 0 H ASN A 35 -4.387 -3.188 4.141 1.00 0.10 H new ATOM 0 HA ASN A 35 -5.874 -3.668 6.588 1.00 0.13 H new ATOM 0 HB2 ASN A 35 -4.430 -5.353 7.171 1.00 0.15 H new ATOM 0 HB3 ASN A 35 -3.178 -4.822 6.065 1.00 0.15 H new ATOM 0 HD21 ASN A 35 -4.369 -4.512 9.326 1.00 0.18 H new ATOM 0 HD22 ASN A 35 -3.028 -3.509 9.890 1.00 0.18 H new ATOM 513 N SER A 36 -5.114 -1.431 7.332 1.00 0.20 N ATOM 514 CA SER A 36 -4.748 -0.084 7.738 1.00 0.24 C ATOM 515 C SER A 36 -4.954 0.099 9.239 1.00 0.31 C ATOM 516 O SER A 36 -4.872 1.209 9.760 1.00 0.41 O ATOM 517 CB SER A 36 -5.523 0.967 6.938 1.00 0.29 C ATOM 518 OG SER A 36 -4.880 1.250 5.715 1.00 0.74 O ATOM 0 H SER A 36 -5.904 -1.822 7.845 1.00 0.20 H new ATOM 0 HA SER A 36 -3.689 0.059 7.522 1.00 0.24 H new ATOM 0 HB2 SER A 36 -6.535 0.609 6.746 1.00 0.29 H new ATOM 0 HB3 SER A 36 -5.614 1.881 7.525 1.00 0.29 H new ATOM 0 HG SER A 36 -4.130 1.860 5.873 1.00 0.74 H new ATOM 523 N THR A 37 -5.185 -1.010 9.936 1.00 0.30 N ATOM 524 CA THR A 37 -5.365 -0.982 11.382 1.00 0.38 C ATOM 525 C THR A 37 -4.013 -1.004 12.092 1.00 0.38 C ATOM 526 O THR A 37 -3.929 -0.793 13.303 1.00 0.49 O ATOM 527 CB THR A 37 -6.238 -2.163 11.866 1.00 0.43 C ATOM 528 OG1 THR A 37 -6.398 -2.114 13.289 1.00 0.53 O ATOM 529 CG2 THR A 37 -5.627 -3.502 11.471 1.00 0.41 C ATOM 0 H THR A 37 -5.252 -1.939 9.521 1.00 0.30 H new ATOM 0 HA THR A 37 -5.881 -0.055 11.631 1.00 0.38 H new ATOM 0 HB THR A 37 -7.212 -2.071 11.386 1.00 0.43 H new ATOM 0 HG1 THR A 37 -5.640 -1.636 13.687 1.00 0.53 H new ATOM 0 HG21 THR A 37 -6.265 -4.312 11.826 1.00 0.41 H new ATOM 0 HG22 THR A 37 -5.541 -3.557 10.386 1.00 0.41 H new ATOM 0 HG23 THR A 37 -4.638 -3.597 11.918 1.00 0.41 H new ATOM 537 N ASN A 38 -2.958 -1.259 11.326 1.00 0.35 N ATOM 538 CA ASN A 38 -1.597 -1.245 11.851 1.00 0.36 C ATOM 539 C ASN A 38 -0.960 0.096 11.514 1.00 0.41 C ATOM 540 O ASN A 38 -0.661 0.354 10.354 1.00 0.61 O ATOM 541 CB ASN A 38 -0.778 -2.375 11.220 1.00 0.33 C ATOM 542 CG ASN A 38 0.457 -2.725 12.026 1.00 0.38 C ATOM 543 OD1 ASN A 38 0.461 -2.615 13.246 1.00 0.46 O ATOM 544 ND2 ASN A 38 1.509 -3.164 11.349 1.00 0.35 N ATOM 0 H ASN A 38 -3.020 -1.479 10.332 1.00 0.35 H new ATOM 0 HA ASN A 38 -1.619 -1.390 12.931 1.00 0.36 H new ATOM 0 HB2 ASN A 38 -1.405 -3.261 11.121 1.00 0.33 H new ATOM 0 HB3 ASN A 38 -0.479 -2.083 10.213 1.00 0.33 H new ATOM 0 HD21 ASN A 38 2.362 -3.425 11.844 1.00 0.35 H new ATOM 0 HD22 ASN A 38 1.466 -3.241 10.333 1.00 0.35 H new ATOM 550 N LYS A 39 -0.759 0.948 12.514 1.00 0.39 N ATOM 551 CA LYS A 39 -0.358 2.334 12.260 1.00 0.49 C ATOM 552 C LYS A 39 1.039 2.431 11.636 1.00 0.43 C ATOM 553 O LYS A 39 1.394 3.463 11.067 1.00 0.51 O ATOM 554 CB LYS A 39 -0.420 3.178 13.545 1.00 0.64 C ATOM 555 CG LYS A 39 0.759 2.981 14.484 1.00 0.69 C ATOM 556 CD LYS A 39 0.736 3.983 15.621 1.00 0.97 C ATOM 557 CE LYS A 39 2.048 3.973 16.384 1.00 1.29 C ATOM 558 NZ LYS A 39 2.077 5.001 17.457 1.00 1.87 N ATOM 0 H LYS A 39 -0.865 0.710 13.500 1.00 0.39 H new ATOM 0 HA LYS A 39 -1.072 2.734 11.540 1.00 0.49 H new ATOM 0 HB2 LYS A 39 -0.478 4.231 13.271 1.00 0.64 H new ATOM 0 HB3 LYS A 39 -1.339 2.937 14.080 1.00 0.64 H new ATOM 0 HG2 LYS A 39 0.738 1.969 14.889 1.00 0.69 H new ATOM 0 HG3 LYS A 39 1.690 3.082 13.927 1.00 0.69 H new ATOM 0 HD2 LYS A 39 0.549 4.982 15.226 1.00 0.97 H new ATOM 0 HD3 LYS A 39 -0.085 3.749 16.299 1.00 0.97 H new ATOM 0 HE2 LYS A 39 2.205 2.987 16.822 1.00 1.29 H new ATOM 0 HE3 LYS A 39 2.871 4.149 15.692 1.00 1.29 H new ATOM 0 HZ1 LYS A 39 2.990 4.960 17.953 1.00 1.87 H new ATOM 0 HZ2 LYS A 39 1.953 5.944 17.037 1.00 1.87 H new ATOM 0 HZ3 LYS A 39 1.308 4.819 18.133 1.00 1.87 H new ATOM 568 N ASP A 40 1.824 1.363 11.738 1.00 0.36 N ATOM 569 CA ASP A 40 3.167 1.344 11.169 1.00 0.39 C ATOM 570 C ASP A 40 3.138 0.820 9.745 1.00 0.31 C ATOM 571 O ASP A 40 3.429 1.541 8.790 1.00 0.36 O ATOM 572 CB ASP A 40 4.116 0.471 12.004 1.00 0.48 C ATOM 573 CG ASP A 40 4.632 1.170 13.244 1.00 1.00 C ATOM 574 OD1 ASP A 40 5.597 1.952 13.126 1.00 1.92 O ATOM 575 OD2 ASP A 40 4.094 0.921 14.344 1.00 1.37 O ATOM 0 H ASP A 40 1.553 0.500 12.209 1.00 0.36 H new ATOM 0 HA ASP A 40 3.534 2.370 11.174 1.00 0.39 H new ATOM 0 HB2 ASP A 40 3.596 -0.441 12.298 1.00 0.48 H new ATOM 0 HB3 ASP A 40 4.962 0.170 11.386 1.00 0.48 H new ATOM 579 N TRP A 41 2.770 -0.441 9.617 1.00 0.25 N ATOM 580 CA TRP A 41 2.799 -1.119 8.337 1.00 0.20 C ATOM 581 C TRP A 41 1.397 -1.458 7.857 1.00 0.18 C ATOM 582 O TRP A 41 0.693 -2.255 8.482 1.00 0.25 O ATOM 583 CB TRP A 41 3.623 -2.402 8.446 1.00 0.23 C ATOM 584 CG TRP A 41 5.089 -2.169 8.655 1.00 0.25 C ATOM 585 CD1 TRP A 41 5.760 -2.181 9.844 1.00 0.33 C ATOM 586 CD2 TRP A 41 6.067 -1.892 7.646 1.00 0.20 C ATOM 587 NE1 TRP A 41 7.093 -1.932 9.636 1.00 0.33 N ATOM 588 CE2 TRP A 41 7.307 -1.752 8.295 1.00 0.25 C ATOM 589 CE3 TRP A 41 6.017 -1.750 6.255 1.00 0.15 C ATOM 590 CZ2 TRP A 41 8.481 -1.478 7.604 1.00 0.24 C ATOM 591 CZ3 TRP A 41 7.184 -1.479 5.572 1.00 0.17 C ATOM 592 CH2 TRP A 41 8.403 -1.346 6.247 1.00 0.19 C ATOM 0 H TRP A 41 2.445 -1.020 10.392 1.00 0.25 H new ATOM 0 HA TRP A 41 3.256 -0.445 7.612 1.00 0.20 H new ATOM 0 HB2 TRP A 41 3.239 -2.999 9.273 1.00 0.23 H new ATOM 0 HB3 TRP A 41 3.485 -2.989 7.538 1.00 0.23 H new ATOM 0 HD1 TRP A 41 5.307 -2.360 10.808 1.00 0.33 H new ATOM 0 HE1 TRP A 41 7.808 -1.888 10.362 1.00 0.33 H new ATOM 0 HE3 TRP A 41 5.081 -1.851 5.726 1.00 0.15 H new ATOM 0 HZ2 TRP A 41 9.423 -1.373 8.122 1.00 0.24 H new ATOM 0 HZ3 TRP A 41 7.157 -1.367 4.498 1.00 0.17 H new ATOM 0 HH2 TRP A 41 9.300 -1.135 5.683 1.00 0.19 H new ATOM 602 N TRP A 42 0.993 -0.852 6.756 1.00 0.11 N ATOM 603 CA TRP A 42 -0.262 -1.204 6.117 1.00 0.10 C ATOM 604 C TRP A 42 -0.024 -2.328 5.124 1.00 0.09 C ATOM 605 O TRP A 42 1.102 -2.561 4.705 1.00 0.13 O ATOM 606 CB TRP A 42 -0.880 -0.008 5.396 1.00 0.12 C ATOM 607 CG TRP A 42 -1.454 1.032 6.309 1.00 0.14 C ATOM 608 CD1 TRP A 42 -1.511 1.014 7.668 1.00 0.17 C ATOM 609 CD2 TRP A 42 -2.073 2.243 5.907 1.00 0.17 C ATOM 610 NE1 TRP A 42 -2.089 2.169 8.133 1.00 0.20 N ATOM 611 CE2 TRP A 42 -2.447 2.940 7.066 1.00 0.21 C ATOM 612 CE3 TRP A 42 -2.331 2.802 4.673 1.00 0.20 C ATOM 613 CZ2 TRP A 42 -3.064 4.184 7.018 1.00 0.27 C ATOM 614 CZ3 TRP A 42 -2.948 4.038 4.613 1.00 0.27 C ATOM 615 CH2 TRP A 42 -3.306 4.719 5.783 1.00 0.30 C ATOM 0 H TRP A 42 1.516 -0.113 6.285 1.00 0.11 H new ATOM 0 HA TRP A 42 -0.958 -1.526 6.891 1.00 0.10 H new ATOM 0 HB2 TRP A 42 -0.119 0.456 4.768 1.00 0.12 H new ATOM 0 HB3 TRP A 42 -1.667 -0.366 4.732 1.00 0.12 H new ATOM 0 HD1 TRP A 42 -1.153 0.208 8.291 1.00 0.17 H new ATOM 0 HE1 TRP A 42 -2.228 2.411 9.114 1.00 0.20 H new ATOM 0 HE3 TRP A 42 -2.055 2.282 3.767 1.00 0.20 H new ATOM 0 HZ2 TRP A 42 -3.342 4.708 7.921 1.00 0.27 H new ATOM 0 HZ3 TRP A 42 -3.156 4.484 3.652 1.00 0.27 H new ATOM 0 HH2 TRP A 42 -3.782 5.685 5.709 1.00 0.30 H new ATOM 625 N LYS A 43 -1.086 -3.010 4.742 1.00 0.08 N ATOM 626 CA LYS A 43 -0.976 -4.101 3.792 1.00 0.09 C ATOM 627 C LYS A 43 -1.707 -3.691 2.539 1.00 0.08 C ATOM 628 O LYS A 43 -2.872 -3.307 2.601 1.00 0.08 O ATOM 629 CB LYS A 43 -1.561 -5.403 4.349 1.00 0.11 C ATOM 630 CG LYS A 43 -1.004 -6.651 3.677 1.00 0.16 C ATOM 631 CD LYS A 43 -1.591 -7.921 4.290 1.00 0.20 C ATOM 632 CE LYS A 43 -1.138 -9.180 3.559 1.00 0.25 C ATOM 633 NZ LYS A 43 0.315 -9.458 3.725 1.00 1.07 N ATOM 0 H LYS A 43 -2.033 -2.829 5.074 1.00 0.08 H new ATOM 0 HA LYS A 43 0.076 -4.295 3.583 1.00 0.09 H new ATOM 0 HB2 LYS A 43 -1.360 -5.455 5.419 1.00 0.11 H new ATOM 0 HB3 LYS A 43 -2.644 -5.387 4.229 1.00 0.11 H new ATOM 0 HG2 LYS A 43 -1.227 -6.623 2.611 1.00 0.16 H new ATOM 0 HG3 LYS A 43 0.081 -6.666 3.775 1.00 0.16 H new ATOM 0 HD2 LYS A 43 -1.296 -7.986 5.337 1.00 0.20 H new ATOM 0 HD3 LYS A 43 -2.679 -7.863 4.268 1.00 0.20 H new ATOM 0 HE2 LYS A 43 -1.710 -10.032 3.926 1.00 0.25 H new ATOM 0 HE3 LYS A 43 -1.364 -9.078 2.498 1.00 0.25 H new ATOM 0 HZ1 LYS A 43 0.564 -10.325 3.207 1.00 1.07 H new ATOM 0 HZ2 LYS A 43 0.866 -8.660 3.350 1.00 1.07 H new ATOM 0 HZ3 LYS A 43 0.531 -9.584 4.734 1.00 1.07 H new ATOM 643 N VAL A 44 -1.018 -3.727 1.419 1.00 0.11 N ATOM 644 CA VAL A 44 -1.594 -3.271 0.172 1.00 0.12 C ATOM 645 C VAL A 44 -1.291 -4.243 -0.952 1.00 0.13 C ATOM 646 O VAL A 44 -0.347 -5.034 -0.868 1.00 0.20 O ATOM 647 CB VAL A 44 -1.071 -1.869 -0.217 1.00 0.13 C ATOM 648 CG1 VAL A 44 -1.519 -0.827 0.798 1.00 0.16 C ATOM 649 CG2 VAL A 44 0.446 -1.881 -0.338 1.00 0.13 C ATOM 0 H VAL A 44 -0.059 -4.067 1.346 1.00 0.11 H new ATOM 0 HA VAL A 44 -2.672 -3.214 0.323 1.00 0.12 H new ATOM 0 HB VAL A 44 -1.492 -1.603 -1.187 1.00 0.13 H new ATOM 0 HG11 VAL A 44 -1.140 0.152 0.505 1.00 0.16 H new ATOM 0 HG12 VAL A 44 -2.608 -0.799 0.834 1.00 0.16 H new ATOM 0 HG13 VAL A 44 -1.130 -1.087 1.782 1.00 0.16 H new ATOM 0 HG21 VAL A 44 0.797 -0.886 -0.612 1.00 0.13 H new ATOM 0 HG22 VAL A 44 0.885 -2.170 0.617 1.00 0.13 H new ATOM 0 HG23 VAL A 44 0.744 -2.595 -1.105 1.00 0.13 H new ATOM 659 N GLU A 45 -2.108 -4.194 -1.985 1.00 0.16 N ATOM 660 CA GLU A 45 -1.892 -5.001 -3.171 1.00 0.17 C ATOM 661 C GLU A 45 -1.516 -4.110 -4.341 1.00 0.17 C ATOM 662 O GLU A 45 -2.235 -3.165 -4.671 1.00 0.18 O ATOM 663 CB GLU A 45 -3.137 -5.808 -3.527 1.00 0.24 C ATOM 664 CG GLU A 45 -2.954 -6.667 -4.769 1.00 0.36 C ATOM 665 CD GLU A 45 -4.260 -7.193 -5.319 1.00 0.54 C ATOM 666 OE1 GLU A 45 -4.925 -6.456 -6.074 1.00 0.77 O ATOM 667 OE2 GLU A 45 -4.617 -8.348 -5.004 1.00 0.63 O ATOM 0 H GLU A 45 -2.935 -3.598 -2.027 1.00 0.16 H new ATOM 0 HA GLU A 45 -1.080 -5.697 -2.960 1.00 0.17 H new ATOM 0 HB2 GLU A 45 -3.401 -6.448 -2.685 1.00 0.24 H new ATOM 0 HB3 GLU A 45 -3.973 -5.126 -3.684 1.00 0.24 H new ATOM 0 HG2 GLU A 45 -2.451 -6.081 -5.539 1.00 0.36 H new ATOM 0 HG3 GLU A 45 -2.302 -7.507 -4.531 1.00 0.36 H new ATOM 672 N VAL A 46 -0.386 -4.416 -4.948 1.00 0.20 N ATOM 673 CA VAL A 46 0.119 -3.668 -6.088 1.00 0.23 C ATOM 674 C VAL A 46 0.643 -4.675 -7.100 1.00 0.32 C ATOM 675 O VAL A 46 1.216 -5.688 -6.697 1.00 0.39 O ATOM 676 CB VAL A 46 1.253 -2.692 -5.679 1.00 0.24 C ATOM 677 CG1 VAL A 46 1.271 -1.446 -6.554 1.00 0.27 C ATOM 678 CG2 VAL A 46 1.140 -2.301 -4.215 1.00 0.25 C ATOM 0 H VAL A 46 0.212 -5.193 -4.665 1.00 0.20 H new ATOM 0 HA VAL A 46 -0.685 -3.064 -6.510 1.00 0.23 H new ATOM 0 HB VAL A 46 2.194 -3.221 -5.827 1.00 0.24 H new ATOM 0 HG11 VAL A 46 2.080 -0.789 -6.235 1.00 0.27 H new ATOM 0 HG12 VAL A 46 1.427 -1.734 -7.594 1.00 0.27 H new ATOM 0 HG13 VAL A 46 0.320 -0.922 -6.461 1.00 0.27 H new ATOM 0 HG21 VAL A 46 1.948 -1.616 -3.958 1.00 0.25 H new ATOM 0 HG22 VAL A 46 0.181 -1.812 -4.042 1.00 0.25 H new ATOM 0 HG23 VAL A 46 1.209 -3.194 -3.594 1.00 0.25 H new ATOM 688 N ASN A 47 0.417 -4.415 -8.390 1.00 0.46 N ATOM 689 CA ASN A 47 0.772 -5.333 -9.480 1.00 0.62 C ATOM 690 C ASN A 47 0.186 -6.733 -9.240 1.00 0.56 C ATOM 691 O ASN A 47 -0.947 -7.003 -9.638 1.00 0.64 O ATOM 692 CB ASN A 47 2.306 -5.363 -9.795 1.00 0.79 C ATOM 693 CG ASN A 47 3.232 -5.703 -8.625 1.00 0.78 C ATOM 694 OD1 ASN A 47 3.485 -6.870 -8.332 1.00 1.07 O ATOM 695 ND2 ASN A 47 3.783 -4.688 -7.973 1.00 0.84 N ATOM 0 H ASN A 47 -0.022 -3.553 -8.713 1.00 0.46 H new ATOM 0 HA ASN A 47 0.310 -4.937 -10.384 1.00 0.62 H new ATOM 0 HB2 ASN A 47 2.478 -6.089 -10.590 1.00 0.79 H new ATOM 0 HB3 ASN A 47 2.594 -4.387 -10.187 1.00 0.79 H new ATOM 0 HD21 ASN A 47 4.434 -4.866 -7.208 1.00 0.84 H new ATOM 0 HD22 ASN A 47 3.556 -3.729 -8.236 1.00 0.84 H new ATOM 701 N ASP A 48 0.922 -7.599 -8.570 1.00 0.53 N ATOM 702 CA ASP A 48 0.436 -8.932 -8.246 1.00 0.55 C ATOM 703 C ASP A 48 0.934 -9.351 -6.872 1.00 0.54 C ATOM 704 O ASP A 48 0.699 -10.474 -6.428 1.00 0.72 O ATOM 705 CB ASP A 48 0.872 -9.965 -9.301 1.00 0.68 C ATOM 706 CG ASP A 48 2.372 -10.226 -9.318 1.00 1.24 C ATOM 707 OD1 ASP A 48 2.845 -11.109 -8.570 1.00 1.63 O ATOM 708 OD2 ASP A 48 3.083 -9.574 -10.105 1.00 2.13 O ATOM 0 H ASP A 48 1.866 -7.404 -8.236 1.00 0.53 H new ATOM 0 HA ASP A 48 -0.653 -8.897 -8.241 1.00 0.55 H new ATOM 0 HB2 ASP A 48 0.351 -10.904 -9.114 1.00 0.68 H new ATOM 0 HB3 ASP A 48 0.561 -9.618 -10.287 1.00 0.68 H new ATOM 712 N ARG A 49 1.587 -8.426 -6.183 1.00 0.43 N ATOM 713 CA ARG A 49 2.230 -8.736 -4.920 1.00 0.48 C ATOM 714 C ARG A 49 1.591 -7.946 -3.790 1.00 0.34 C ATOM 715 O ARG A 49 1.537 -6.716 -3.826 1.00 0.31 O ATOM 716 CB ARG A 49 3.732 -8.441 -5.012 1.00 0.65 C ATOM 717 CG ARG A 49 4.525 -8.820 -3.768 1.00 1.12 C ATOM 718 CD ARG A 49 6.001 -9.047 -4.080 1.00 1.33 C ATOM 719 NE ARG A 49 6.693 -7.832 -4.539 1.00 1.21 N ATOM 720 CZ ARG A 49 6.961 -7.563 -5.816 1.00 1.15 C ATOM 721 NH1 ARG A 49 6.471 -8.329 -6.784 1.00 1.54 N ATOM 722 NH2 ARG A 49 7.707 -6.514 -6.122 1.00 1.51 N ATOM 0 H ARG A 49 1.684 -7.455 -6.480 1.00 0.43 H new ATOM 0 HA ARG A 49 2.097 -9.796 -4.706 1.00 0.48 H new ATOM 0 HB2 ARG A 49 4.143 -8.977 -5.867 1.00 0.65 H new ATOM 0 HB3 ARG A 49 3.870 -7.377 -5.206 1.00 0.65 H new ATOM 0 HG2 ARG A 49 4.429 -8.031 -3.022 1.00 1.12 H new ATOM 0 HG3 ARG A 49 4.103 -9.725 -3.331 1.00 1.12 H new ATOM 0 HD2 ARG A 49 6.500 -9.426 -3.188 1.00 1.33 H new ATOM 0 HD3 ARG A 49 6.089 -9.818 -4.846 1.00 1.33 H new ATOM 0 HE ARG A 49 6.986 -7.154 -3.836 1.00 1.21 H new ATOM 0 HH11 ARG A 49 5.884 -9.131 -6.552 1.00 1.54 H new ATOM 0 HH12 ARG A 49 6.681 -8.116 -7.759 1.00 1.54 H new ATOM 0 HH21 ARG A 49 8.074 -5.916 -5.382 1.00 1.51 H new ATOM 0 HH22 ARG A 49 7.915 -6.304 -7.098 1.00 1.51 H new ATOM 733 N GLN A 50 1.073 -8.662 -2.804 1.00 0.32 N ATOM 734 CA GLN A 50 0.482 -8.033 -1.639 1.00 0.28 C ATOM 735 C GLN A 50 1.475 -8.072 -0.488 1.00 0.29 C ATOM 736 O GLN A 50 2.038 -9.122 -0.178 1.00 0.61 O ATOM 737 CB GLN A 50 -0.813 -8.748 -1.233 1.00 0.45 C ATOM 738 CG GLN A 50 -1.766 -9.051 -2.390 1.00 0.79 C ATOM 739 CD GLN A 50 -3.024 -9.763 -1.930 1.00 1.58 C ATOM 740 OE1 GLN A 50 -3.010 -10.505 -0.949 1.00 2.23 O ATOM 741 NE2 GLN A 50 -4.120 -9.545 -2.636 1.00 1.90 N ATOM 0 H GLN A 50 1.051 -9.682 -2.790 1.00 0.32 H new ATOM 0 HA GLN A 50 0.240 -6.999 -1.883 1.00 0.28 H new ATOM 0 HB2 GLN A 50 -0.555 -9.684 -0.738 1.00 0.45 H new ATOM 0 HB3 GLN A 50 -1.337 -8.134 -0.500 1.00 0.45 H new ATOM 0 HG2 GLN A 50 -2.039 -8.120 -2.886 1.00 0.79 H new ATOM 0 HG3 GLN A 50 -1.253 -9.667 -3.129 1.00 0.79 H new ATOM 0 HE21 GLN A 50 -4.091 -8.922 -3.443 1.00 1.90 H new ATOM 0 HE22 GLN A 50 -4.995 -9.999 -2.373 1.00 1.90 H new ATOM 748 N GLY A 51 1.693 -6.928 0.136 1.00 0.16 N ATOM 749 CA GLY A 51 2.668 -6.841 1.202 1.00 0.14 C ATOM 750 C GLY A 51 2.473 -5.604 2.046 1.00 0.13 C ATOM 751 O GLY A 51 1.416 -4.975 1.990 1.00 0.18 O ATOM 0 H GLY A 51 1.211 -6.054 -0.076 1.00 0.16 H new ATOM 0 HA2 GLY A 51 2.595 -7.726 1.834 1.00 0.14 H new ATOM 0 HA3 GLY A 51 3.671 -6.835 0.776 1.00 0.14 H new ATOM 755 N PHE A 52 3.484 -5.250 2.824 1.00 0.09 N ATOM 756 CA PHE A 52 3.390 -4.109 3.717 1.00 0.09 C ATOM 757 C PHE A 52 4.074 -2.873 3.138 1.00 0.10 C ATOM 758 O PHE A 52 5.071 -2.967 2.410 1.00 0.13 O ATOM 759 CB PHE A 52 3.991 -4.439 5.090 1.00 0.11 C ATOM 760 CG PHE A 52 3.170 -5.402 5.904 1.00 0.15 C ATOM 761 CD1 PHE A 52 1.937 -5.025 6.409 1.00 0.27 C ATOM 762 CD2 PHE A 52 3.628 -6.686 6.157 1.00 0.30 C ATOM 763 CE1 PHE A 52 1.177 -5.908 7.152 1.00 0.32 C ATOM 764 CE2 PHE A 52 2.874 -7.573 6.901 1.00 0.34 C ATOM 765 CZ PHE A 52 1.660 -7.177 7.422 1.00 0.30 C ATOM 0 H PHE A 52 4.379 -5.738 2.854 1.00 0.09 H new ATOM 0 HA PHE A 52 2.330 -3.885 3.834 1.00 0.09 H new ATOM 0 HB2 PHE A 52 4.987 -4.858 4.948 1.00 0.11 H new ATOM 0 HB3 PHE A 52 4.112 -3.514 5.654 1.00 0.11 H new ATOM 0 HD1 PHE A 52 1.565 -4.029 6.220 1.00 0.27 H new ATOM 0 HD2 PHE A 52 4.586 -6.997 5.768 1.00 0.30 H new ATOM 0 HE1 PHE A 52 0.207 -5.609 7.522 1.00 0.32 H new ATOM 0 HE2 PHE A 52 3.235 -8.576 7.075 1.00 0.34 H new ATOM 0 HZ PHE A 52 1.088 -7.855 8.039 1.00 0.30 H new ATOM 774 N VAL A 53 3.504 -1.721 3.462 1.00 0.09 N ATOM 775 CA VAL A 53 4.079 -0.425 3.121 1.00 0.10 C ATOM 776 C VAL A 53 3.918 0.528 4.302 1.00 0.09 C ATOM 777 O VAL A 53 3.005 0.362 5.115 1.00 0.12 O ATOM 778 CB VAL A 53 3.411 0.206 1.875 1.00 0.12 C ATOM 779 CG1 VAL A 53 3.679 -0.626 0.630 1.00 0.14 C ATOM 780 CG2 VAL A 53 1.914 0.385 2.096 1.00 0.13 C ATOM 0 H VAL A 53 2.623 -1.658 3.973 1.00 0.09 H new ATOM 0 HA VAL A 53 5.132 -0.587 2.892 1.00 0.10 H new ATOM 0 HB VAL A 53 3.852 1.191 1.720 1.00 0.12 H new ATOM 0 HG11 VAL A 53 3.198 -0.160 -0.230 1.00 0.14 H new ATOM 0 HG12 VAL A 53 4.753 -0.686 0.457 1.00 0.14 H new ATOM 0 HG13 VAL A 53 3.278 -1.630 0.770 1.00 0.14 H new ATOM 0 HG21 VAL A 53 1.466 0.830 1.208 1.00 0.13 H new ATOM 0 HG22 VAL A 53 1.456 -0.585 2.287 1.00 0.13 H new ATOM 0 HG23 VAL A 53 1.748 1.039 2.952 1.00 0.13 H new ATOM 790 N PRO A 54 4.807 1.525 4.428 1.00 0.11 N ATOM 791 CA PRO A 54 4.701 2.540 5.477 1.00 0.11 C ATOM 792 C PRO A 54 3.425 3.368 5.336 1.00 0.12 C ATOM 793 O PRO A 54 3.111 3.864 4.250 1.00 0.12 O ATOM 794 CB PRO A 54 5.941 3.418 5.277 1.00 0.12 C ATOM 795 CG PRO A 54 6.387 3.149 3.878 1.00 0.28 C ATOM 796 CD PRO A 54 5.981 1.736 3.568 1.00 0.18 C ATOM 0 HA PRO A 54 4.652 2.094 6.471 1.00 0.11 H new ATOM 0 HB2 PRO A 54 5.704 4.472 5.419 1.00 0.12 H new ATOM 0 HB3 PRO A 54 6.722 3.167 5.995 1.00 0.12 H new ATOM 0 HG2 PRO A 54 5.924 3.848 3.181 1.00 0.28 H new ATOM 0 HG3 PRO A 54 7.466 3.273 3.784 1.00 0.28 H new ATOM 0 HD2 PRO A 54 5.735 1.610 2.514 1.00 0.18 H new ATOM 0 HD3 PRO A 54 6.779 1.029 3.796 1.00 0.18 H new ATOM 801 N ALA A 55 2.701 3.512 6.438 1.00 0.13 N ATOM 802 CA ALA A 55 1.423 4.220 6.451 1.00 0.16 C ATOM 803 C ALA A 55 1.578 5.684 6.039 1.00 0.17 C ATOM 804 O ALA A 55 0.641 6.301 5.534 1.00 0.30 O ATOM 805 CB ALA A 55 0.801 4.133 7.836 1.00 0.20 C ATOM 0 H ALA A 55 2.980 3.143 7.347 1.00 0.13 H new ATOM 0 HA ALA A 55 0.769 3.741 5.722 1.00 0.16 H new ATOM 0 HB1 ALA A 55 -0.152 4.662 7.841 1.00 0.20 H new ATOM 0 HB2 ALA A 55 0.636 3.087 8.096 1.00 0.20 H new ATOM 0 HB3 ALA A 55 1.472 4.587 8.565 1.00 0.20 H new ATOM 811 N ALA A 56 2.766 6.233 6.244 1.00 0.12 N ATOM 812 CA ALA A 56 3.025 7.636 5.943 1.00 0.13 C ATOM 813 C ALA A 56 3.349 7.851 4.464 1.00 0.14 C ATOM 814 O ALA A 56 3.580 8.979 4.030 1.00 0.27 O ATOM 815 CB ALA A 56 4.165 8.147 6.810 1.00 0.14 C ATOM 0 H ALA A 56 3.569 5.728 6.619 1.00 0.12 H new ATOM 0 HA ALA A 56 2.118 8.198 6.164 1.00 0.13 H new ATOM 0 HB1 ALA A 56 4.354 9.196 6.581 1.00 0.14 H new ATOM 0 HB2 ALA A 56 3.895 8.048 7.861 1.00 0.14 H new ATOM 0 HB3 ALA A 56 5.064 7.564 6.610 1.00 0.14 H new ATOM 821 N TYR A 57 3.362 6.775 3.691 1.00 0.10 N ATOM 822 CA TYR A 57 3.740 6.861 2.280 1.00 0.11 C ATOM 823 C TYR A 57 2.544 6.718 1.354 1.00 0.11 C ATOM 824 O TYR A 57 2.611 7.083 0.178 1.00 0.16 O ATOM 825 CB TYR A 57 4.801 5.812 1.932 1.00 0.12 C ATOM 826 CG TYR A 57 6.217 6.240 2.266 1.00 0.16 C ATOM 827 CD1 TYR A 57 6.487 7.051 3.365 1.00 0.22 C ATOM 828 CD2 TYR A 57 7.281 5.840 1.472 1.00 0.19 C ATOM 829 CE1 TYR A 57 7.774 7.450 3.657 1.00 0.29 C ATOM 830 CE2 TYR A 57 8.572 6.236 1.758 1.00 0.26 C ATOM 831 CZ TYR A 57 8.813 7.039 2.853 1.00 0.31 C ATOM 832 OH TYR A 57 10.097 7.439 3.138 1.00 0.39 O ATOM 0 H TYR A 57 3.118 5.837 4.010 1.00 0.10 H new ATOM 0 HA TYR A 57 4.159 7.856 2.128 1.00 0.11 H new ATOM 0 HB2 TYR A 57 4.575 4.889 2.466 1.00 0.12 H new ATOM 0 HB3 TYR A 57 4.741 5.587 0.867 1.00 0.12 H new ATOM 0 HD1 TYR A 57 5.675 7.373 4.000 1.00 0.22 H new ATOM 0 HD2 TYR A 57 7.097 5.208 0.616 1.00 0.19 H new ATOM 0 HE1 TYR A 57 7.966 8.082 4.512 1.00 0.29 H new ATOM 0 HE2 TYR A 57 9.389 5.919 1.127 1.00 0.26 H new ATOM 0 HH TYR A 57 10.712 7.061 2.475 1.00 0.39 H new ATOM 841 N VAL A 58 1.460 6.185 1.876 1.00 0.10 N ATOM 842 CA VAL A 58 0.255 6.027 1.088 1.00 0.09 C ATOM 843 C VAL A 58 -0.885 6.861 1.664 1.00 0.12 C ATOM 844 O VAL A 58 -0.895 7.186 2.852 1.00 0.18 O ATOM 845 CB VAL A 58 -0.150 4.546 0.986 1.00 0.12 C ATOM 846 CG1 VAL A 58 0.911 3.769 0.232 1.00 0.14 C ATOM 847 CG2 VAL A 58 -0.339 3.947 2.364 1.00 0.18 C ATOM 0 H VAL A 58 1.387 5.855 2.838 1.00 0.10 H new ATOM 0 HA VAL A 58 0.465 6.388 0.081 1.00 0.09 H new ATOM 0 HB VAL A 58 -1.095 4.485 0.446 1.00 0.12 H new ATOM 0 HG11 VAL A 58 0.616 2.722 0.165 1.00 0.14 H new ATOM 0 HG12 VAL A 58 1.019 4.181 -0.771 1.00 0.14 H new ATOM 0 HG13 VAL A 58 1.862 3.845 0.760 1.00 0.14 H new ATOM 0 HG21 VAL A 58 -0.625 2.899 2.269 1.00 0.18 H new ATOM 0 HG22 VAL A 58 0.594 4.019 2.923 1.00 0.18 H new ATOM 0 HG23 VAL A 58 -1.122 4.491 2.893 1.00 0.18 H new ATOM 857 N LYS A 59 -1.823 7.220 0.806 1.00 0.10 N ATOM 858 CA LYS A 59 -2.934 8.083 1.181 1.00 0.14 C ATOM 859 C LYS A 59 -4.242 7.314 1.164 1.00 0.13 C ATOM 860 O LYS A 59 -4.465 6.467 0.298 1.00 0.13 O ATOM 861 CB LYS A 59 -3.022 9.260 0.203 1.00 0.20 C ATOM 862 CG LYS A 59 -4.173 10.218 0.472 1.00 0.26 C ATOM 863 CD LYS A 59 -4.322 11.226 -0.659 1.00 0.72 C ATOM 864 CE LYS A 59 -5.440 12.222 -0.392 1.00 0.75 C ATOM 865 NZ LYS A 59 -5.124 13.115 0.753 1.00 1.40 N ATOM 0 H LYS A 59 -1.838 6.923 -0.170 1.00 0.10 H new ATOM 0 HA LYS A 59 -2.760 8.453 2.192 1.00 0.14 H new ATOM 0 HB2 LYS A 59 -2.086 9.817 0.239 1.00 0.20 H new ATOM 0 HB3 LYS A 59 -3.121 8.868 -0.809 1.00 0.20 H new ATOM 0 HG2 LYS A 59 -5.100 9.655 0.586 1.00 0.26 H new ATOM 0 HG3 LYS A 59 -4.001 10.743 1.411 1.00 0.26 H new ATOM 0 HD2 LYS A 59 -3.383 11.763 -0.792 1.00 0.72 H new ATOM 0 HD3 LYS A 59 -4.522 10.698 -1.591 1.00 0.72 H new ATOM 0 HE2 LYS A 59 -5.612 12.823 -1.285 1.00 0.75 H new ATOM 0 HE3 LYS A 59 -6.365 11.683 -0.188 1.00 0.75 H new ATOM 0 HZ1 LYS A 59 -5.824 13.883 0.798 1.00 1.40 H new ATOM 0 HZ2 LYS A 59 -5.152 12.569 1.637 1.00 1.40 H new ATOM 0 HZ3 LYS A 59 -4.174 13.519 0.626 1.00 1.40 H new ATOM 875 N LYS A 60 -5.106 7.618 2.116 1.00 0.19 N ATOM 876 CA LYS A 60 -6.431 7.026 2.160 1.00 0.26 C ATOM 877 C LYS A 60 -7.302 7.638 1.074 1.00 0.30 C ATOM 878 O LYS A 60 -7.685 8.805 1.160 1.00 0.43 O ATOM 879 CB LYS A 60 -7.101 7.246 3.526 1.00 0.37 C ATOM 880 CG LYS A 60 -6.407 6.561 4.700 1.00 0.58 C ATOM 881 CD LYS A 60 -6.694 5.060 4.770 1.00 0.38 C ATOM 882 CE LYS A 60 -8.167 4.753 5.014 1.00 0.68 C ATOM 883 NZ LYS A 60 -8.828 4.175 3.817 1.00 1.32 N ATOM 0 H LYS A 60 -4.912 8.274 2.872 1.00 0.19 H new ATOM 0 HA LYS A 60 -6.323 5.954 1.998 1.00 0.26 H new ATOM 0 HB2 LYS A 60 -7.146 8.317 3.724 1.00 0.37 H new ATOM 0 HB3 LYS A 60 -8.129 6.888 3.472 1.00 0.37 H new ATOM 0 HG2 LYS A 60 -5.331 6.716 4.620 1.00 0.58 H new ATOM 0 HG3 LYS A 60 -6.729 7.031 5.630 1.00 0.58 H new ATOM 0 HD2 LYS A 60 -6.379 4.590 3.838 1.00 0.38 H new ATOM 0 HD3 LYS A 60 -6.098 4.617 5.568 1.00 0.38 H new ATOM 0 HE2 LYS A 60 -8.257 4.057 5.848 1.00 0.68 H new ATOM 0 HE3 LYS A 60 -8.683 5.668 5.305 1.00 0.68 H new ATOM 0 HZ1 LYS A 60 -9.856 4.140 3.971 1.00 1.32 H new ATOM 0 HZ2 LYS A 60 -8.622 4.767 2.987 1.00 1.32 H new ATOM 0 HZ3 LYS A 60 -8.470 3.212 3.654 1.00 1.32 H new ATOM 893 N LEU A 61 -7.617 6.852 0.058 1.00 0.26 N ATOM 894 CA LEU A 61 -8.528 7.291 -0.994 1.00 0.31 C ATOM 895 C LEU A 61 -9.960 6.987 -0.581 1.00 0.43 C ATOM 896 O LEU A 61 -10.836 6.749 -1.413 1.00 0.60 O ATOM 897 CB LEU A 61 -8.200 6.592 -2.314 1.00 0.29 C ATOM 898 CG LEU A 61 -6.900 7.025 -3.009 1.00 0.26 C ATOM 899 CD1 LEU A 61 -6.611 6.093 -4.171 1.00 0.32 C ATOM 900 CD2 LEU A 61 -7.002 8.461 -3.509 1.00 0.35 C ATOM 0 H LEU A 61 -7.257 5.906 -0.064 1.00 0.26 H new ATOM 0 HA LEU A 61 -8.413 8.365 -1.139 1.00 0.31 H new ATOM 0 HB2 LEU A 61 -8.148 5.519 -2.129 1.00 0.29 H new ATOM 0 HB3 LEU A 61 -9.028 6.757 -3.003 1.00 0.29 H new ATOM 0 HG LEU A 61 -6.086 6.973 -2.286 1.00 0.26 H new ATOM 0 HD11 LEU A 61 -5.689 6.401 -4.664 1.00 0.32 H new ATOM 0 HD12 LEU A 61 -6.502 5.073 -3.801 1.00 0.32 H new ATOM 0 HD13 LEU A 61 -7.434 6.134 -4.884 1.00 0.32 H new ATOM 0 HD21 LEU A 61 -6.069 8.743 -3.997 1.00 0.35 H new ATOM 0 HD22 LEU A 61 -7.823 8.541 -4.222 1.00 0.35 H new ATOM 0 HD23 LEU A 61 -7.187 9.127 -2.666 1.00 0.35 H new ATOM 911 N ASP A 62 -10.181 7.024 0.721 1.00 0.49 N ATOM 912 CA ASP A 62 -11.471 6.723 1.306 1.00 0.64 C ATOM 913 C ASP A 62 -11.952 7.916 2.109 1.00 0.71 C ATOM 914 O ASP A 62 -11.209 8.347 3.012 1.00 1.41 O ATOM 915 CB ASP A 62 -11.372 5.488 2.200 1.00 0.72 C ATOM 916 CG ASP A 62 -12.691 5.148 2.861 1.00 0.92 C ATOM 917 OD1 ASP A 62 -13.563 4.558 2.192 1.00 1.00 O ATOM 918 OD2 ASP A 62 -12.868 5.484 4.050 1.00 1.11 O ATOM 919 OXT ASP A 62 -13.052 8.427 1.823 1.00 1.24 O ATOM 0 H ASP A 62 -9.464 7.266 1.405 1.00 0.49 H new ATOM 0 HA ASP A 62 -12.186 6.514 0.510 1.00 0.64 H new ATOM 0 HB2 ASP A 62 -11.037 4.638 1.605 1.00 0.72 H new ATOM 0 HB3 ASP A 62 -10.617 5.658 2.968 1.00 0.72 H new