USER MOD reduce.3.24.130724 H: found=0, std=0, add=459, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 385 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 43 LYS NZ :NH3+ -175:sc= -1.09 (180deg=-1.17) USER MOD Set 1.2: A 50 GLN : amide:sc= 0.994 K(o=-0.096,f=-2.1) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot 67:sc= 0.0857 USER MOD Single : A 16 GLN : amide:sc= -1.19 K(o=-1.2,f=-0.036) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot -55:sc= 1.14 USER MOD Single : A 24 THR OG1 : rot 85:sc= 0.646 USER MOD Single : A 25 MET CE :methyl -172:sc= -9.09! (180deg=-9.3!) USER MOD Single : A 26 LYS NZ :NH3+ 152:sc= 1.11 (180deg=-0.67) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= -0.867 K(o=-0.87,f=-13!) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot -29:sc= 0.0199 USER MOD Single : A 38 ASN : amide:sc= 0.136 K(o=0.14,f=-11!) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 LYS NZ :NH3+ 150:sc= 1.58 (180deg=0.582) USER MOD ----------------------------------------------------------------- ATOM 81 N GLU A 7 9.406 4.829 -3.022 1.00 0.56 N ATOM 82 CA GLU A 7 8.156 5.598 -2.834 1.00 0.49 C ATOM 83 C GLU A 7 7.367 5.063 -1.654 1.00 0.37 C ATOM 84 O GLU A 7 6.521 4.181 -1.798 1.00 0.49 O ATOM 85 CB GLU A 7 7.276 5.577 -4.088 1.00 0.62 C ATOM 86 CG GLU A 7 7.876 6.292 -5.282 1.00 1.05 C ATOM 87 CD GLU A 7 6.861 6.571 -6.370 1.00 1.82 C ATOM 88 OE1 GLU A 7 6.090 7.543 -6.240 1.00 2.52 O ATOM 89 OE2 GLU A 7 6.818 5.807 -7.357 1.00 2.28 O ATOM 0 HA GLU A 7 8.447 6.630 -2.639 1.00 0.49 H new ATOM 0 HB2 GLU A 7 7.078 4.541 -4.362 1.00 0.62 H new ATOM 0 HB3 GLU A 7 6.315 6.033 -3.851 1.00 0.62 H new ATOM 0 HG2 GLU A 7 8.316 7.233 -4.952 1.00 1.05 H new ATOM 0 HG3 GLU A 7 8.685 5.688 -5.693 1.00 1.05 H new ATOM 94 N LEU A 8 7.651 5.589 -0.481 1.00 0.29 N ATOM 95 CA LEU A 8 6.987 5.121 0.714 1.00 0.21 C ATOM 96 C LEU A 8 5.725 5.905 0.979 1.00 0.19 C ATOM 97 O LEU A 8 5.636 7.110 0.711 1.00 0.25 O ATOM 98 CB LEU A 8 7.921 5.185 1.913 1.00 0.23 C ATOM 99 CG LEU A 8 9.147 4.294 1.777 1.00 0.28 C ATOM 100 CD1 LEU A 8 10.112 4.495 2.937 1.00 0.37 C ATOM 101 CD2 LEU A 8 8.743 2.832 1.661 1.00 0.28 C ATOM 0 H LEU A 8 8.331 6.334 -0.331 1.00 0.29 H new ATOM 0 HA LEU A 8 6.708 4.080 0.553 1.00 0.21 H new ATOM 0 HB2 LEU A 8 8.245 6.216 2.056 1.00 0.23 H new ATOM 0 HB3 LEU A 8 7.370 4.897 2.808 1.00 0.23 H new ATOM 0 HG LEU A 8 9.664 4.582 0.861 1.00 0.28 H new ATOM 0 HD11 LEU A 8 10.976 3.843 2.808 1.00 0.37 H new ATOM 0 HD12 LEU A 8 10.441 5.534 2.961 1.00 0.37 H new ATOM 0 HD13 LEU A 8 9.611 4.252 3.874 1.00 0.37 H new ATOM 0 HD21 LEU A 8 9.636 2.214 1.565 1.00 0.28 H new ATOM 0 HD22 LEU A 8 8.191 2.535 2.553 1.00 0.28 H new ATOM 0 HD23 LEU A 8 8.112 2.697 0.782 1.00 0.28 H new ATOM 112 N VAL A 9 4.749 5.197 1.486 1.00 0.14 N ATOM 113 CA VAL A 9 3.460 5.780 1.812 1.00 0.13 C ATOM 114 C VAL A 9 3.028 5.401 3.219 1.00 0.12 C ATOM 115 O VAL A 9 3.455 4.382 3.767 1.00 0.14 O ATOM 116 CB VAL A 9 2.354 5.359 0.824 1.00 0.14 C ATOM 117 CG1 VAL A 9 2.474 6.110 -0.486 1.00 0.16 C ATOM 118 CG2 VAL A 9 2.393 3.864 0.573 1.00 0.18 C ATOM 0 H VAL A 9 4.819 4.199 1.687 1.00 0.14 H new ATOM 0 HA VAL A 9 3.593 6.860 1.742 1.00 0.13 H new ATOM 0 HB VAL A 9 1.396 5.612 1.278 1.00 0.14 H new ATOM 0 HG11 VAL A 9 1.680 5.792 -1.162 1.00 0.16 H new ATOM 0 HG12 VAL A 9 2.385 7.181 -0.301 1.00 0.16 H new ATOM 0 HG13 VAL A 9 3.443 5.899 -0.939 1.00 0.16 H new ATOM 0 HG21 VAL A 9 1.603 3.592 -0.127 1.00 0.18 H new ATOM 0 HG22 VAL A 9 3.361 3.591 0.152 1.00 0.18 H new ATOM 0 HG23 VAL A 9 2.243 3.333 1.513 1.00 0.18 H new ATOM 128 N LEU A 10 2.182 6.232 3.791 1.00 0.13 N ATOM 129 CA LEU A 10 1.660 6.004 5.124 1.00 0.14 C ATOM 130 C LEU A 10 0.251 5.440 5.035 1.00 0.12 C ATOM 131 O LEU A 10 -0.551 5.910 4.227 1.00 0.14 O ATOM 132 CB LEU A 10 1.637 7.317 5.907 1.00 0.19 C ATOM 133 CG LEU A 10 1.028 7.236 7.306 1.00 0.25 C ATOM 134 CD1 LEU A 10 1.988 6.557 8.272 1.00 0.57 C ATOM 135 CD2 LEU A 10 0.641 8.622 7.796 1.00 0.59 C ATOM 0 H LEU A 10 1.837 7.083 3.347 1.00 0.13 H new ATOM 0 HA LEU A 10 2.303 5.291 5.639 1.00 0.14 H new ATOM 0 HB2 LEU A 10 2.659 7.686 5.995 1.00 0.19 H new ATOM 0 HB3 LEU A 10 1.081 8.055 5.329 1.00 0.19 H new ATOM 0 HG LEU A 10 0.123 6.630 7.258 1.00 0.25 H new ATOM 0 HD11 LEU A 10 1.535 6.510 9.262 1.00 0.57 H new ATOM 0 HD12 LEU A 10 2.202 5.547 7.922 1.00 0.57 H new ATOM 0 HD13 LEU A 10 2.915 7.127 8.324 1.00 0.57 H new ATOM 0 HD21 LEU A 10 0.209 8.548 8.794 1.00 0.59 H new ATOM 0 HD22 LEU A 10 1.527 9.256 7.831 1.00 0.59 H new ATOM 0 HD23 LEU A 10 -0.090 9.057 7.115 1.00 0.59 H new ATOM 146 N ALA A 11 -0.047 4.431 5.836 1.00 0.13 N ATOM 147 CA ALA A 11 -1.397 3.896 5.885 1.00 0.13 C ATOM 148 C ALA A 11 -2.260 4.714 6.834 1.00 0.12 C ATOM 149 O ALA A 11 -2.029 4.720 8.047 1.00 0.15 O ATOM 150 CB ALA A 11 -1.392 2.443 6.321 1.00 0.16 C ATOM 0 H ALA A 11 0.620 3.970 6.455 1.00 0.13 H new ATOM 0 HA ALA A 11 -1.815 3.955 4.880 1.00 0.13 H new ATOM 0 HB1 ALA A 11 -2.415 2.068 6.349 1.00 0.16 H new ATOM 0 HB2 ALA A 11 -0.809 1.853 5.614 1.00 0.16 H new ATOM 0 HB3 ALA A 11 -0.949 2.362 7.314 1.00 0.16 H new ATOM 156 N LEU A 12 -3.242 5.413 6.284 1.00 0.12 N ATOM 157 CA LEU A 12 -4.132 6.240 7.081 1.00 0.14 C ATOM 158 C LEU A 12 -5.184 5.406 7.792 1.00 0.15 C ATOM 159 O LEU A 12 -5.586 5.726 8.909 1.00 0.21 O ATOM 160 CB LEU A 12 -4.823 7.287 6.207 1.00 0.17 C ATOM 161 CG LEU A 12 -3.951 8.472 5.797 1.00 0.22 C ATOM 162 CD1 LEU A 12 -2.825 8.034 4.884 1.00 0.51 C ATOM 163 CD2 LEU A 12 -4.791 9.549 5.128 1.00 0.56 C ATOM 0 H LEU A 12 -3.442 5.423 5.284 1.00 0.12 H new ATOM 0 HA LEU A 12 -3.519 6.739 7.832 1.00 0.14 H new ATOM 0 HB2 LEU A 12 -5.191 6.798 5.305 1.00 0.17 H new ATOM 0 HB3 LEU A 12 -5.694 7.666 6.742 1.00 0.17 H new ATOM 0 HG LEU A 12 -3.508 8.889 6.701 1.00 0.22 H new ATOM 0 HD11 LEU A 12 -2.222 8.899 4.609 1.00 0.51 H new ATOM 0 HD12 LEU A 12 -2.200 7.305 5.401 1.00 0.51 H new ATOM 0 HD13 LEU A 12 -3.241 7.582 3.984 1.00 0.51 H new ATOM 0 HD21 LEU A 12 -4.152 10.385 4.843 1.00 0.56 H new ATOM 0 HD22 LEU A 12 -5.268 9.138 4.239 1.00 0.56 H new ATOM 0 HD23 LEU A 12 -5.556 9.897 5.822 1.00 0.56 H new ATOM 174 N TYR A 13 -5.641 4.346 7.148 1.00 0.13 N ATOM 175 CA TYR A 13 -6.716 3.543 7.705 1.00 0.14 C ATOM 176 C TYR A 13 -6.379 2.065 7.618 1.00 0.16 C ATOM 177 O TYR A 13 -5.430 1.672 6.938 1.00 0.20 O ATOM 178 CB TYR A 13 -8.033 3.814 6.966 1.00 0.15 C ATOM 179 CG TYR A 13 -8.234 5.269 6.595 1.00 0.14 C ATOM 180 CD1 TYR A 13 -8.577 6.205 7.560 1.00 0.19 C ATOM 181 CD2 TYR A 13 -8.103 5.702 5.282 1.00 0.14 C ATOM 182 CE1 TYR A 13 -8.788 7.531 7.232 1.00 0.22 C ATOM 183 CE2 TYR A 13 -8.306 7.027 4.943 1.00 0.16 C ATOM 184 CZ TYR A 13 -8.558 7.947 5.906 1.00 0.20 C ATOM 185 OH TYR A 13 -8.867 9.254 5.580 1.00 0.25 O ATOM 0 H TYR A 13 -5.288 4.023 6.247 1.00 0.13 H new ATOM 0 HA TYR A 13 -6.834 3.820 8.753 1.00 0.14 H new ATOM 0 HB2 TYR A 13 -8.062 3.210 6.059 1.00 0.15 H new ATOM 0 HB3 TYR A 13 -8.864 3.489 7.592 1.00 0.15 H new ATOM 0 HD1 TYR A 13 -8.681 5.891 8.588 1.00 0.19 H new ATOM 0 HD2 TYR A 13 -7.838 4.992 4.513 1.00 0.14 H new ATOM 0 HE1 TYR A 13 -9.123 8.235 7.979 1.00 0.22 H new ATOM 0 HE2 TYR A 13 -8.264 7.330 3.907 1.00 0.16 H new ATOM 0 HH TYR A 13 -8.661 9.413 4.635 1.00 0.25 H new ATOM 194 N ASP A 14 -7.152 1.257 8.319 1.00 0.17 N ATOM 195 CA ASP A 14 -7.013 -0.186 8.256 1.00 0.21 C ATOM 196 C ASP A 14 -7.801 -0.709 7.070 1.00 0.22 C ATOM 197 O ASP A 14 -8.979 -0.382 6.899 1.00 0.38 O ATOM 198 CB ASP A 14 -7.514 -0.838 9.549 1.00 0.30 C ATOM 199 CG ASP A 14 -7.347 -2.348 9.550 1.00 1.23 C ATOM 200 OD1 ASP A 14 -8.219 -3.045 8.993 1.00 1.78 O ATOM 201 OD2 ASP A 14 -6.334 -2.843 10.084 1.00 1.92 O ATOM 0 H ASP A 14 -7.890 1.580 8.945 1.00 0.17 H new ATOM 0 HA ASP A 14 -5.959 -0.437 8.138 1.00 0.21 H new ATOM 0 HB2 ASP A 14 -6.973 -0.417 10.396 1.00 0.30 H new ATOM 0 HB3 ASP A 14 -8.567 -0.593 9.690 1.00 0.30 H new ATOM 205 N TYR A 15 -7.153 -1.504 6.250 1.00 0.22 N ATOM 206 CA TYR A 15 -7.780 -2.042 5.060 1.00 0.20 C ATOM 207 C TYR A 15 -7.579 -3.545 4.997 1.00 0.22 C ATOM 208 O TYR A 15 -6.510 -4.048 5.335 1.00 0.29 O ATOM 209 CB TYR A 15 -7.214 -1.394 3.793 1.00 0.23 C ATOM 210 CG TYR A 15 -7.886 -1.895 2.536 1.00 0.20 C ATOM 211 CD1 TYR A 15 -9.195 -1.545 2.228 1.00 0.23 C ATOM 212 CD2 TYR A 15 -7.196 -2.706 1.650 1.00 0.23 C ATOM 213 CE1 TYR A 15 -9.797 -1.995 1.066 1.00 0.29 C ATOM 214 CE2 TYR A 15 -7.786 -3.158 0.491 1.00 0.27 C ATOM 215 CZ TYR A 15 -9.161 -2.830 0.251 1.00 0.29 C ATOM 216 OH TYR A 15 -9.670 -3.262 -0.961 1.00 0.37 O ATOM 0 H TYR A 15 -6.185 -1.795 6.385 1.00 0.22 H new ATOM 0 HA TYR A 15 -8.846 -1.819 5.114 1.00 0.20 H new ATOM 0 HB2 TYR A 15 -7.333 -0.312 3.858 1.00 0.23 H new ATOM 0 HB3 TYR A 15 -6.144 -1.594 3.733 1.00 0.23 H new ATOM 0 HD1 TYR A 15 -9.750 -0.913 2.905 1.00 0.23 H new ATOM 0 HD2 TYR A 15 -6.178 -2.989 1.872 1.00 0.23 H new ATOM 0 HE1 TYR A 15 -10.795 -1.664 0.819 1.00 0.29 H new ATOM 0 HE2 TYR A 15 -7.226 -3.746 -0.221 1.00 0.27 H new ATOM 0 HH TYR A 15 -9.727 -2.505 -1.580 1.00 0.37 H new ATOM 225 N GLN A 16 -8.602 -4.251 4.546 1.00 0.21 N ATOM 226 CA GLN A 16 -8.550 -5.700 4.451 1.00 0.27 C ATOM 227 C GLN A 16 -8.526 -6.113 2.988 1.00 0.25 C ATOM 228 O GLN A 16 -9.308 -5.609 2.182 1.00 0.27 O ATOM 229 CB GLN A 16 -9.765 -6.316 5.156 1.00 0.40 C ATOM 230 CG GLN A 16 -9.829 -7.835 5.069 1.00 0.73 C ATOM 231 CD GLN A 16 -8.783 -8.535 5.919 1.00 0.69 C ATOM 232 OE1 GLN A 16 -8.303 -9.611 5.562 1.00 1.44 O ATOM 233 NE2 GLN A 16 -8.438 -7.949 7.055 1.00 1.35 N ATOM 0 H GLN A 16 -9.484 -3.841 4.238 1.00 0.21 H new ATOM 0 HA GLN A 16 -7.645 -6.061 4.939 1.00 0.27 H new ATOM 0 HB2 GLN A 16 -9.750 -6.023 6.206 1.00 0.40 H new ATOM 0 HB3 GLN A 16 -10.674 -5.899 4.722 1.00 0.40 H new ATOM 0 HG2 GLN A 16 -10.820 -8.167 5.379 1.00 0.73 H new ATOM 0 HG3 GLN A 16 -9.703 -8.137 4.029 1.00 0.73 H new ATOM 0 HE21 GLN A 16 -8.858 -7.057 7.317 1.00 1.35 H new ATOM 0 HE22 GLN A 16 -7.752 -8.389 7.668 1.00 1.35 H new ATOM 240 N GLU A 17 -7.619 -7.008 2.649 1.00 0.24 N ATOM 241 CA GLU A 17 -7.500 -7.510 1.285 1.00 0.25 C ATOM 242 C GLU A 17 -8.702 -8.393 0.929 1.00 0.30 C ATOM 243 O GLU A 17 -9.266 -9.060 1.800 1.00 0.36 O ATOM 244 CB GLU A 17 -6.197 -8.295 1.158 1.00 0.28 C ATOM 245 CG GLU A 17 -6.128 -9.502 2.071 1.00 0.35 C ATOM 246 CD GLU A 17 -4.731 -10.064 2.181 1.00 0.73 C ATOM 247 OE1 GLU A 17 -3.919 -9.484 2.932 1.00 1.23 O ATOM 248 OE2 GLU A 17 -4.439 -11.085 1.525 1.00 0.86 O ATOM 0 H GLU A 17 -6.946 -7.408 3.303 1.00 0.24 H new ATOM 0 HA GLU A 17 -7.487 -6.672 0.588 1.00 0.25 H new ATOM 0 HB2 GLU A 17 -6.079 -8.623 0.125 1.00 0.28 H new ATOM 0 HB3 GLU A 17 -5.360 -7.633 1.380 1.00 0.28 H new ATOM 0 HG2 GLU A 17 -6.484 -9.224 3.063 1.00 0.35 H new ATOM 0 HG3 GLU A 17 -6.799 -10.275 1.697 1.00 0.35 H new ATOM 253 N LYS A 18 -9.101 -8.390 -0.342 1.00 0.41 N ATOM 254 CA LYS A 18 -10.253 -9.182 -0.776 1.00 0.51 C ATOM 255 C LYS A 18 -9.802 -10.373 -1.606 1.00 0.55 C ATOM 256 O LYS A 18 -10.611 -11.151 -2.115 1.00 0.68 O ATOM 257 CB LYS A 18 -11.263 -8.311 -1.532 1.00 0.64 C ATOM 258 CG LYS A 18 -10.970 -8.038 -3.009 1.00 0.96 C ATOM 259 CD LYS A 18 -12.017 -7.114 -3.595 1.00 1.03 C ATOM 260 CE LYS A 18 -11.893 -5.703 -3.039 1.00 1.00 C ATOM 261 NZ LYS A 18 -12.949 -4.798 -3.563 1.00 1.48 N ATOM 0 H LYS A 18 -8.650 -7.854 -1.083 1.00 0.41 H new ATOM 0 HA LYS A 18 -10.759 -9.570 0.108 1.00 0.51 H new ATOM 0 HB2 LYS A 18 -12.241 -8.787 -1.462 1.00 0.64 H new ATOM 0 HB3 LYS A 18 -11.337 -7.353 -1.018 1.00 0.64 H new ATOM 0 HG2 LYS A 18 -9.982 -7.590 -3.113 1.00 0.96 H new ATOM 0 HG3 LYS A 18 -10.954 -8.977 -3.562 1.00 0.96 H new ATOM 0 HD2 LYS A 18 -11.914 -7.089 -4.680 1.00 1.03 H new ATOM 0 HD3 LYS A 18 -13.011 -7.505 -3.378 1.00 1.03 H new ATOM 0 HE2 LYS A 18 -11.953 -5.737 -1.951 1.00 1.00 H new ATOM 0 HE3 LYS A 18 -10.913 -5.299 -3.292 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 -12.825 -3.848 -3.157 1.00 1.48 H new ATOM 0 HZ2 LYS A 18 -12.877 -4.744 -4.599 1.00 1.48 H new ATOM 0 HZ3 LYS A 18 -13.885 -5.167 -3.300 1.00 1.48 H new ATOM 271 N SER A 19 -8.491 -10.497 -1.707 1.00 0.60 N ATOM 272 CA SER A 19 -7.834 -11.605 -2.383 1.00 0.70 C ATOM 273 C SER A 19 -6.326 -11.364 -2.320 1.00 0.63 C ATOM 274 O SER A 19 -5.905 -10.282 -1.908 1.00 0.52 O ATOM 275 CB SER A 19 -8.311 -11.726 -3.844 1.00 0.85 C ATOM 276 OG SER A 19 -7.905 -10.618 -4.624 1.00 1.32 O ATOM 0 H SER A 19 -7.839 -9.818 -1.314 1.00 0.60 H new ATOM 0 HA SER A 19 -8.086 -12.544 -1.890 1.00 0.70 H new ATOM 0 HB2 SER A 19 -7.914 -12.643 -4.281 1.00 0.85 H new ATOM 0 HB3 SER A 19 -9.398 -11.807 -3.866 1.00 0.85 H new ATOM 0 HG SER A 19 -8.214 -9.790 -4.201 1.00 1.32 H new ATOM 281 N PRO A 20 -5.492 -12.347 -2.710 1.00 0.75 N ATOM 282 CA PRO A 20 -4.026 -12.194 -2.727 1.00 0.76 C ATOM 283 C PRO A 20 -3.541 -11.086 -3.669 1.00 0.63 C ATOM 284 O PRO A 20 -2.343 -10.795 -3.726 1.00 0.67 O ATOM 285 CB PRO A 20 -3.536 -13.561 -3.221 1.00 0.95 C ATOM 286 CG PRO A 20 -4.639 -14.491 -2.879 1.00 1.06 C ATOM 287 CD PRO A 20 -5.887 -13.704 -3.121 1.00 0.94 C ATOM 0 HA PRO A 20 -3.646 -11.906 -1.747 1.00 0.76 H new ATOM 0 HB2 PRO A 20 -3.343 -13.550 -4.294 1.00 0.95 H new ATOM 0 HB3 PRO A 20 -2.606 -13.850 -2.732 1.00 0.95 H new ATOM 0 HG2 PRO A 20 -4.609 -15.387 -3.500 1.00 1.06 H new ATOM 0 HG3 PRO A 20 -4.573 -14.820 -1.842 1.00 1.06 H new ATOM 0 HD2 PRO A 20 -6.192 -13.739 -4.167 1.00 0.94 H new ATOM 0 HD3 PRO A 20 -6.724 -14.079 -2.532 1.00 0.94 H new ATOM 292 N ALA A 21 -4.463 -10.484 -4.421 1.00 0.54 N ATOM 293 CA ALA A 21 -4.125 -9.359 -5.289 1.00 0.43 C ATOM 294 C ALA A 21 -4.135 -8.061 -4.498 1.00 0.29 C ATOM 295 O ALA A 21 -3.514 -7.079 -4.897 1.00 0.25 O ATOM 296 CB ALA A 21 -5.087 -9.264 -6.463 1.00 0.47 C ATOM 0 H ALA A 21 -5.446 -10.756 -4.446 1.00 0.54 H new ATOM 0 HA ALA A 21 -3.123 -9.527 -5.683 1.00 0.43 H new ATOM 0 HB1 ALA A 21 -4.811 -8.418 -7.092 1.00 0.47 H new ATOM 0 HB2 ALA A 21 -5.038 -10.182 -7.048 1.00 0.47 H new ATOM 0 HB3 ALA A 21 -6.102 -9.124 -6.091 1.00 0.47 H new ATOM 302 N GLU A 22 -4.858 -8.065 -3.388 1.00 0.28 N ATOM 303 CA GLU A 22 -4.881 -6.934 -2.469 1.00 0.22 C ATOM 304 C GLU A 22 -4.004 -7.263 -1.272 1.00 0.20 C ATOM 305 O GLU A 22 -3.660 -8.427 -1.058 1.00 0.25 O ATOM 306 CB GLU A 22 -6.308 -6.630 -1.982 1.00 0.26 C ATOM 307 CG GLU A 22 -7.258 -6.114 -3.053 1.00 0.35 C ATOM 308 CD GLU A 22 -7.586 -7.148 -4.102 1.00 0.92 C ATOM 309 OE1 GLU A 22 -7.950 -8.273 -3.722 1.00 1.41 O ATOM 310 OE2 GLU A 22 -7.475 -6.842 -5.310 1.00 1.28 O ATOM 0 H GLU A 22 -5.444 -8.848 -3.099 1.00 0.28 H new ATOM 0 HA GLU A 22 -4.510 -6.054 -2.994 1.00 0.22 H new ATOM 0 HB2 GLU A 22 -6.730 -7.538 -1.551 1.00 0.26 H new ATOM 0 HB3 GLU A 22 -6.253 -5.893 -1.181 1.00 0.26 H new ATOM 0 HG2 GLU A 22 -8.181 -5.779 -2.580 1.00 0.35 H new ATOM 0 HG3 GLU A 22 -6.813 -5.244 -3.536 1.00 0.35 H new ATOM 315 N VAL A 23 -3.627 -6.263 -0.495 1.00 0.16 N ATOM 316 CA VAL A 23 -2.915 -6.534 0.743 1.00 0.17 C ATOM 317 C VAL A 23 -3.543 -5.808 1.911 1.00 0.16 C ATOM 318 O VAL A 23 -4.041 -4.690 1.776 1.00 0.21 O ATOM 319 CB VAL A 23 -1.412 -6.189 0.664 1.00 0.20 C ATOM 320 CG1 VAL A 23 -0.670 -7.238 -0.136 1.00 0.23 C ATOM 321 CG2 VAL A 23 -1.195 -4.806 0.070 1.00 0.20 C ATOM 0 H VAL A 23 -3.797 -5.277 -0.692 1.00 0.16 H new ATOM 0 HA VAL A 23 -2.997 -7.609 0.900 1.00 0.17 H new ATOM 0 HB VAL A 23 -1.014 -6.181 1.679 1.00 0.20 H new ATOM 0 HG11 VAL A 23 0.388 -6.980 -0.182 1.00 0.23 H new ATOM 0 HG12 VAL A 23 -0.786 -8.210 0.343 1.00 0.23 H new ATOM 0 HG13 VAL A 23 -1.077 -7.281 -1.146 1.00 0.23 H new ATOM 0 HG21 VAL A 23 -0.127 -4.592 0.027 1.00 0.20 H new ATOM 0 HG22 VAL A 23 -1.612 -4.773 -0.936 1.00 0.20 H new ATOM 0 HG23 VAL A 23 -1.690 -4.061 0.693 1.00 0.20 H new ATOM 331 N THR A 24 -3.533 -6.467 3.050 1.00 0.18 N ATOM 332 CA THR A 24 -4.072 -5.897 4.266 1.00 0.20 C ATOM 333 C THR A 24 -3.062 -4.939 4.897 1.00 0.25 C ATOM 334 O THR A 24 -1.897 -5.288 5.088 1.00 0.36 O ATOM 335 CB THR A 24 -4.434 -7.006 5.267 1.00 0.26 C ATOM 336 OG1 THR A 24 -5.360 -7.920 4.659 1.00 0.31 O ATOM 337 CG2 THR A 24 -5.035 -6.426 6.539 1.00 0.29 C ATOM 0 H THR A 24 -3.153 -7.407 3.159 1.00 0.18 H new ATOM 0 HA THR A 24 -4.976 -5.343 4.012 1.00 0.20 H new ATOM 0 HB THR A 24 -3.521 -7.535 5.538 1.00 0.26 H new ATOM 0 HG1 THR A 24 -4.866 -8.590 4.142 1.00 0.31 H new ATOM 0 HG21 THR A 24 -5.281 -7.235 7.227 1.00 0.29 H new ATOM 0 HG22 THR A 24 -4.315 -5.756 7.009 1.00 0.29 H new ATOM 0 HG23 THR A 24 -5.940 -5.871 6.293 1.00 0.29 H new ATOM 345 N MET A 25 -3.511 -3.733 5.209 1.00 0.24 N ATOM 346 CA MET A 25 -2.648 -2.743 5.828 1.00 0.28 C ATOM 347 C MET A 25 -3.284 -2.226 7.106 1.00 0.21 C ATOM 348 O MET A 25 -4.509 -2.212 7.238 1.00 0.28 O ATOM 349 CB MET A 25 -2.363 -1.571 4.881 1.00 0.37 C ATOM 350 CG MET A 25 -3.592 -0.739 4.537 1.00 0.38 C ATOM 351 SD MET A 25 -3.180 0.839 3.765 1.00 0.60 S ATOM 352 CE MET A 25 -2.040 0.323 2.483 1.00 1.10 C ATOM 0 H MET A 25 -4.467 -3.418 5.043 1.00 0.24 H new ATOM 0 HA MET A 25 -1.700 -3.228 6.060 1.00 0.28 H new ATOM 0 HB2 MET A 25 -1.614 -0.923 5.337 1.00 0.37 H new ATOM 0 HB3 MET A 25 -1.930 -1.959 3.959 1.00 0.37 H new ATOM 0 HG2 MET A 25 -4.234 -1.309 3.866 1.00 0.38 H new ATOM 0 HG3 MET A 25 -4.165 -0.554 5.446 1.00 0.38 H new ATOM 0 HE1 MET A 25 -1.594 1.202 2.018 1.00 1.10 H new ATOM 0 HE2 MET A 25 -1.255 -0.294 2.921 1.00 1.10 H new ATOM 0 HE3 MET A 25 -2.577 -0.254 1.730 1.00 1.10 H new ATOM 360 N LYS A 26 -2.449 -1.807 8.040 1.00 0.24 N ATOM 361 CA LYS A 26 -2.923 -1.264 9.309 1.00 0.24 C ATOM 362 C LYS A 26 -2.489 0.185 9.439 1.00 0.14 C ATOM 363 O LYS A 26 -1.416 0.559 8.965 1.00 0.17 O ATOM 364 CB LYS A 26 -2.412 -2.076 10.522 1.00 0.42 C ATOM 365 CG LYS A 26 -3.211 -3.343 10.827 1.00 0.72 C ATOM 366 CD LYS A 26 -3.182 -4.344 9.683 1.00 0.82 C ATOM 367 CE LYS A 26 -3.988 -5.595 10.009 1.00 1.86 C ATOM 368 NZ LYS A 26 -5.370 -5.270 10.454 1.00 2.97 N ATOM 0 H LYS A 26 -1.434 -1.831 7.947 1.00 0.24 H new ATOM 0 HA LYS A 26 -4.011 -1.330 9.309 1.00 0.24 H new ATOM 0 HB2 LYS A 26 -1.373 -2.353 10.345 1.00 0.42 H new ATOM 0 HB3 LYS A 26 -2.425 -1.434 11.403 1.00 0.42 H new ATOM 0 HG2 LYS A 26 -2.811 -3.813 11.726 1.00 0.72 H new ATOM 0 HG3 LYS A 26 -4.245 -3.073 11.042 1.00 0.72 H new ATOM 0 HD2 LYS A 26 -3.581 -3.878 8.782 1.00 0.82 H new ATOM 0 HD3 LYS A 26 -2.150 -4.622 9.468 1.00 0.82 H new ATOM 0 HE2 LYS A 26 -4.032 -6.237 9.129 1.00 1.86 H new ATOM 0 HE3 LYS A 26 -3.479 -6.160 10.790 1.00 1.86 H new ATOM 0 HZ1 LYS A 26 -6.006 -6.058 10.216 1.00 2.97 H new ATOM 0 HZ2 LYS A 26 -5.377 -5.118 11.483 1.00 2.97 H new ATOM 0 HZ3 LYS A 26 -5.695 -4.406 9.974 1.00 2.97 H new ATOM 378 N LYS A 27 -3.342 0.995 10.048 1.00 0.17 N ATOM 379 CA LYS A 27 -3.027 2.392 10.334 1.00 0.21 C ATOM 380 C LYS A 27 -1.669 2.504 11.022 1.00 0.18 C ATOM 381 O LYS A 27 -1.447 1.926 12.087 1.00 0.24 O ATOM 382 CB LYS A 27 -4.133 2.994 11.217 1.00 0.34 C ATOM 383 CG LYS A 27 -3.722 4.213 12.038 1.00 0.76 C ATOM 384 CD LYS A 27 -3.628 5.478 11.204 1.00 1.95 C ATOM 385 CE LYS A 27 -3.266 6.673 12.069 1.00 2.75 C ATOM 386 NZ LYS A 27 -3.427 7.961 11.343 1.00 3.98 N ATOM 0 H LYS A 27 -4.270 0.706 10.358 1.00 0.17 H new ATOM 0 HA LYS A 27 -2.976 2.948 9.398 1.00 0.21 H new ATOM 0 HB2 LYS A 27 -4.973 3.272 10.580 1.00 0.34 H new ATOM 0 HB3 LYS A 27 -4.492 2.222 11.898 1.00 0.34 H new ATOM 0 HG2 LYS A 27 -4.444 4.365 12.841 1.00 0.76 H new ATOM 0 HG3 LYS A 27 -2.758 4.021 12.508 1.00 0.76 H new ATOM 0 HD2 LYS A 27 -2.878 5.349 10.424 1.00 1.95 H new ATOM 0 HD3 LYS A 27 -4.580 5.661 10.705 1.00 1.95 H new ATOM 0 HE2 LYS A 27 -3.895 6.679 12.959 1.00 2.75 H new ATOM 0 HE3 LYS A 27 -2.235 6.575 12.408 1.00 2.75 H new ATOM 0 HZ1 LYS A 27 -3.169 8.748 11.972 1.00 3.98 H new ATOM 0 HZ2 LYS A 27 -2.808 7.968 10.507 1.00 3.98 H new ATOM 0 HZ3 LYS A 27 -4.417 8.068 11.042 1.00 3.98 H new ATOM 396 N GLY A 28 -0.762 3.238 10.399 1.00 0.21 N ATOM 397 CA GLY A 28 0.558 3.418 10.965 1.00 0.26 C ATOM 398 C GLY A 28 1.583 2.463 10.388 1.00 0.25 C ATOM 399 O GLY A 28 2.661 2.288 10.955 1.00 0.40 O ATOM 0 H GLY A 28 -0.916 3.713 9.510 1.00 0.21 H new ATOM 0 HA2 GLY A 28 0.886 4.443 10.791 1.00 0.26 H new ATOM 0 HA3 GLY A 28 0.507 3.279 12.045 1.00 0.26 H new ATOM 403 N ASP A 29 1.253 1.835 9.270 1.00 0.23 N ATOM 404 CA ASP A 29 2.193 0.955 8.593 1.00 0.24 C ATOM 405 C ASP A 29 2.842 1.700 7.438 1.00 0.20 C ATOM 406 O ASP A 29 2.244 2.622 6.871 1.00 0.20 O ATOM 407 CB ASP A 29 1.492 -0.295 8.060 1.00 0.29 C ATOM 408 CG ASP A 29 2.299 -1.554 8.301 1.00 0.66 C ATOM 409 OD1 ASP A 29 3.463 -1.612 7.853 1.00 1.08 O ATOM 410 OD2 ASP A 29 1.779 -2.490 8.945 1.00 1.39 O ATOM 0 H ASP A 29 0.345 1.918 8.813 1.00 0.23 H new ATOM 0 HA ASP A 29 2.951 0.645 9.312 1.00 0.24 H new ATOM 0 HB2 ASP A 29 0.517 -0.394 8.538 1.00 0.29 H new ATOM 0 HB3 ASP A 29 1.313 -0.180 6.991 1.00 0.29 H new ATOM 414 N ILE A 30 4.062 1.318 7.098 1.00 0.22 N ATOM 415 CA ILE A 30 4.779 1.949 6.003 1.00 0.20 C ATOM 416 C ILE A 30 4.741 1.049 4.776 1.00 0.21 C ATOM 417 O ILE A 30 5.293 -0.054 4.773 1.00 0.28 O ATOM 418 CB ILE A 30 6.251 2.293 6.374 1.00 0.27 C ATOM 419 CG1 ILE A 30 6.333 3.555 7.253 1.00 0.31 C ATOM 420 CG2 ILE A 30 7.101 2.487 5.121 1.00 0.32 C ATOM 421 CD1 ILE A 30 5.602 3.457 8.577 1.00 0.28 C ATOM 0 H ILE A 30 4.577 0.572 7.566 1.00 0.22 H new ATOM 0 HA ILE A 30 4.278 2.892 5.785 1.00 0.20 H new ATOM 0 HB ILE A 30 6.642 1.449 6.942 1.00 0.27 H new ATOM 0 HG12 ILE A 30 7.382 3.776 7.449 1.00 0.31 H new ATOM 0 HG13 ILE A 30 5.929 4.398 6.692 1.00 0.31 H new ATOM 0 HG21 ILE A 30 8.125 2.726 5.409 1.00 0.32 H new ATOM 0 HG22 ILE A 30 7.095 1.570 4.532 1.00 0.32 H new ATOM 0 HG23 ILE A 30 6.691 3.303 4.526 1.00 0.32 H new ATOM 0 HD11 ILE A 30 5.716 4.392 9.126 1.00 0.28 H new ATOM 0 HD12 ILE A 30 4.544 3.270 8.395 1.00 0.28 H new ATOM 0 HD13 ILE A 30 6.020 2.639 9.164 1.00 0.28 H new ATOM 432 N LEU A 31 4.062 1.522 3.748 1.00 0.18 N ATOM 433 CA LEU A 31 3.899 0.762 2.522 1.00 0.25 C ATOM 434 C LEU A 31 4.867 1.257 1.466 1.00 0.17 C ATOM 435 O LEU A 31 5.225 2.436 1.439 1.00 0.17 O ATOM 436 CB LEU A 31 2.463 0.876 2.002 1.00 0.40 C ATOM 437 CG LEU A 31 1.444 -0.089 2.612 1.00 0.30 C ATOM 438 CD1 LEU A 31 1.774 -1.511 2.210 1.00 0.54 C ATOM 439 CD2 LEU A 31 1.381 0.052 4.128 1.00 0.38 C ATOM 0 H LEU A 31 3.611 2.437 3.738 1.00 0.18 H new ATOM 0 HA LEU A 31 4.110 -0.285 2.739 1.00 0.25 H new ATOM 0 HB2 LEU A 31 2.116 1.895 2.175 1.00 0.40 H new ATOM 0 HB3 LEU A 31 2.476 0.723 0.923 1.00 0.40 H new ATOM 0 HG LEU A 31 0.457 0.164 2.225 1.00 0.30 H new ATOM 0 HD11 LEU A 31 1.044 -2.192 2.648 1.00 0.54 H new ATOM 0 HD12 LEU A 31 1.745 -1.598 1.124 1.00 0.54 H new ATOM 0 HD13 LEU A 31 2.771 -1.768 2.568 1.00 0.54 H new ATOM 0 HD21 LEU A 31 0.647 -0.648 4.528 1.00 0.38 H new ATOM 0 HD22 LEU A 31 2.360 -0.165 4.555 1.00 0.38 H new ATOM 0 HD23 LEU A 31 1.090 1.070 4.387 1.00 0.38 H new ATOM 450 N THR A 32 5.291 0.355 0.606 1.00 0.18 N ATOM 451 CA THR A 32 6.168 0.704 -0.492 1.00 0.17 C ATOM 452 C THR A 32 5.421 0.620 -1.810 1.00 0.15 C ATOM 453 O THR A 32 4.815 -0.406 -2.122 1.00 0.23 O ATOM 454 CB THR A 32 7.387 -0.225 -0.545 1.00 0.24 C ATOM 455 OG1 THR A 32 8.055 -0.211 0.721 1.00 0.37 O ATOM 456 CG2 THR A 32 8.344 0.211 -1.644 1.00 0.27 C ATOM 0 H THR A 32 5.040 -0.633 0.647 1.00 0.18 H new ATOM 0 HA THR A 32 6.511 1.725 -0.328 1.00 0.17 H new ATOM 0 HB THR A 32 7.049 -1.238 -0.765 1.00 0.24 H new ATOM 0 HG1 THR A 32 8.833 -0.806 0.687 1.00 0.37 H new ATOM 0 HG21 THR A 32 9.203 -0.460 -1.666 1.00 0.27 H new ATOM 0 HG22 THR A 32 7.833 0.178 -2.606 1.00 0.27 H new ATOM 0 HG23 THR A 32 8.683 1.228 -1.448 1.00 0.27 H new ATOM 464 N LEU A 33 5.456 1.699 -2.573 1.00 0.15 N ATOM 465 CA LEU A 33 4.769 1.751 -3.847 1.00 0.17 C ATOM 466 C LEU A 33 5.442 0.883 -4.893 1.00 0.18 C ATOM 467 O LEU A 33 6.668 0.860 -5.025 1.00 0.26 O ATOM 468 CB LEU A 33 4.681 3.181 -4.347 1.00 0.22 C ATOM 469 CG LEU A 33 3.641 4.029 -3.638 1.00 0.16 C ATOM 470 CD1 LEU A 33 3.814 5.480 -4.025 1.00 0.23 C ATOM 471 CD2 LEU A 33 2.240 3.548 -3.985 1.00 0.23 C ATOM 0 H LEU A 33 5.956 2.554 -2.329 1.00 0.15 H new ATOM 0 HA LEU A 33 3.764 1.361 -3.684 1.00 0.17 H new ATOM 0 HB2 LEU A 33 5.657 3.654 -4.233 1.00 0.22 H new ATOM 0 HB3 LEU A 33 4.456 3.167 -5.413 1.00 0.22 H new ATOM 0 HG LEU A 33 3.778 3.933 -2.561 1.00 0.16 H new ATOM 0 HD11 LEU A 33 3.065 6.085 -3.514 1.00 0.23 H new ATOM 0 HD12 LEU A 33 4.810 5.817 -3.738 1.00 0.23 H new ATOM 0 HD13 LEU A 33 3.692 5.586 -5.103 1.00 0.23 H new ATOM 0 HD21 LEU A 33 1.505 4.166 -3.469 1.00 0.23 H new ATOM 0 HD22 LEU A 33 2.086 3.623 -5.061 1.00 0.23 H new ATOM 0 HD23 LEU A 33 2.124 2.510 -3.673 1.00 0.23 H new ATOM 482 N LEU A 34 4.620 0.162 -5.616 1.00 0.17 N ATOM 483 CA LEU A 34 5.069 -0.680 -6.701 1.00 0.18 C ATOM 484 C LEU A 34 4.509 -0.143 -8.009 1.00 0.21 C ATOM 485 O LEU A 34 5.231 0.024 -8.993 1.00 0.27 O ATOM 486 CB LEU A 34 4.584 -2.109 -6.477 1.00 0.18 C ATOM 487 CG LEU A 34 4.811 -2.663 -5.070 1.00 0.18 C ATOM 488 CD1 LEU A 34 4.270 -4.076 -4.983 1.00 0.20 C ATOM 489 CD2 LEU A 34 6.290 -2.623 -4.687 1.00 0.20 C ATOM 0 H LEU A 34 3.611 0.142 -5.467 1.00 0.17 H new ATOM 0 HA LEU A 34 6.158 -0.679 -6.742 1.00 0.18 H new ATOM 0 HB2 LEU A 34 3.518 -2.152 -6.699 1.00 0.18 H new ATOM 0 HB3 LEU A 34 5.085 -2.762 -7.192 1.00 0.18 H new ATOM 0 HG LEU A 34 4.275 -2.033 -4.360 1.00 0.18 H new ATOM 0 HD11 LEU A 34 4.434 -4.467 -3.979 1.00 0.20 H new ATOM 0 HD12 LEU A 34 3.202 -4.071 -5.201 1.00 0.20 H new ATOM 0 HD13 LEU A 34 4.785 -4.708 -5.707 1.00 0.20 H new ATOM 0 HD21 LEU A 34 6.416 -3.024 -3.681 1.00 0.20 H new ATOM 0 HD22 LEU A 34 6.865 -3.224 -5.392 1.00 0.20 H new ATOM 0 HD23 LEU A 34 6.645 -1.593 -4.714 1.00 0.20 H new ATOM 500 N ASN A 35 3.211 0.140 -7.991 1.00 0.24 N ATOM 501 CA ASN A 35 2.522 0.721 -9.132 1.00 0.27 C ATOM 502 C ASN A 35 1.503 1.737 -8.635 1.00 0.22 C ATOM 503 O ASN A 35 0.584 1.393 -7.889 1.00 0.25 O ATOM 504 CB ASN A 35 1.823 -0.363 -9.954 1.00 0.35 C ATOM 505 CG ASN A 35 1.230 0.164 -11.251 1.00 0.41 C ATOM 506 OD1 ASN A 35 0.843 1.330 -11.356 1.00 0.53 O ATOM 507 ND2 ASN A 35 1.165 -0.694 -12.252 1.00 0.82 N ATOM 0 H ASN A 35 2.609 -0.028 -7.185 1.00 0.24 H new ATOM 0 HA ASN A 35 3.252 1.214 -9.774 1.00 0.27 H new ATOM 0 HB2 ASN A 35 2.537 -1.155 -10.183 1.00 0.35 H new ATOM 0 HB3 ASN A 35 1.031 -0.811 -9.355 1.00 0.35 H new ATOM 0 HD21 ASN A 35 0.784 -0.400 -13.152 1.00 0.82 H new ATOM 0 HD22 ASN A 35 1.496 -1.651 -12.126 1.00 0.82 H new ATOM 513 N SER A 36 1.675 2.982 -9.033 1.00 0.23 N ATOM 514 CA SER A 36 0.796 4.047 -8.598 1.00 0.22 C ATOM 515 C SER A 36 0.342 4.889 -9.789 1.00 0.26 C ATOM 516 O SER A 36 0.051 6.079 -9.648 1.00 0.31 O ATOM 517 CB SER A 36 1.520 4.911 -7.565 1.00 0.29 C ATOM 518 OG SER A 36 2.835 5.227 -7.999 1.00 0.64 O ATOM 0 H SER A 36 2.421 3.281 -9.661 1.00 0.23 H new ATOM 0 HA SER A 36 -0.093 3.615 -8.139 1.00 0.22 H new ATOM 0 HB2 SER A 36 0.958 5.830 -7.396 1.00 0.29 H new ATOM 0 HB3 SER A 36 1.564 4.384 -6.612 1.00 0.29 H new ATOM 0 HG SER A 36 3.278 5.782 -7.323 1.00 0.64 H new ATOM 523 N THR A 37 0.264 4.263 -10.965 1.00 0.28 N ATOM 524 CA THR A 37 -0.192 4.969 -12.161 1.00 0.35 C ATOM 525 C THR A 37 -1.714 5.132 -12.118 1.00 0.30 C ATOM 526 O THR A 37 -2.302 5.913 -12.871 1.00 0.36 O ATOM 527 CB THR A 37 0.244 4.253 -13.464 1.00 0.44 C ATOM 528 OG1 THR A 37 0.129 5.147 -14.576 1.00 0.54 O ATOM 529 CG2 THR A 37 -0.584 3.006 -13.746 1.00 0.46 C ATOM 0 H THR A 37 0.507 3.283 -11.113 1.00 0.28 H new ATOM 0 HA THR A 37 0.278 5.953 -12.167 1.00 0.35 H new ATOM 0 HB THR A 37 1.281 3.946 -13.325 1.00 0.44 H new ATOM 0 HG1 THR A 37 -0.585 5.795 -14.402 1.00 0.54 H new ATOM 0 HG21 THR A 37 -0.239 2.541 -14.670 1.00 0.46 H new ATOM 0 HG22 THR A 37 -0.473 2.301 -12.922 1.00 0.46 H new ATOM 0 HG23 THR A 37 -1.634 3.282 -13.849 1.00 0.46 H new ATOM 537 N ASN A 38 -2.333 4.404 -11.196 1.00 0.25 N ATOM 538 CA ASN A 38 -3.765 4.481 -10.968 1.00 0.25 C ATOM 539 C ASN A 38 -4.002 5.547 -9.904 1.00 0.27 C ATOM 540 O ASN A 38 -3.135 5.777 -9.068 1.00 0.39 O ATOM 541 CB ASN A 38 -4.270 3.102 -10.510 1.00 0.30 C ATOM 542 CG ASN A 38 -5.788 2.964 -10.462 1.00 0.28 C ATOM 543 OD1 ASN A 38 -6.513 3.925 -10.222 1.00 0.34 O ATOM 544 ND2 ASN A 38 -6.283 1.749 -10.671 1.00 0.32 N ATOM 0 H ASN A 38 -1.852 3.743 -10.586 1.00 0.25 H new ATOM 0 HA ASN A 38 -4.308 4.751 -11.874 1.00 0.25 H new ATOM 0 HB2 ASN A 38 -3.871 2.342 -11.182 1.00 0.30 H new ATOM 0 HB3 ASN A 38 -3.868 2.894 -9.518 1.00 0.30 H new ATOM 0 HD21 ASN A 38 -7.291 1.596 -10.634 1.00 0.32 H new ATOM 0 HD22 ASN A 38 -5.655 0.970 -10.868 1.00 0.32 H new ATOM 550 N LYS A 39 -5.130 6.229 -9.943 1.00 0.26 N ATOM 551 CA LYS A 39 -5.376 7.290 -8.973 1.00 0.32 C ATOM 552 C LYS A 39 -6.288 6.824 -7.846 1.00 0.29 C ATOM 553 O LYS A 39 -6.468 7.531 -6.854 1.00 0.38 O ATOM 554 CB LYS A 39 -5.960 8.544 -9.636 1.00 0.47 C ATOM 555 CG LYS A 39 -7.300 8.340 -10.327 1.00 1.09 C ATOM 556 CD LYS A 39 -8.008 9.669 -10.556 1.00 1.58 C ATOM 557 CE LYS A 39 -7.155 10.637 -11.359 1.00 2.48 C ATOM 558 NZ LYS A 39 -7.767 11.988 -11.423 1.00 3.29 N ATOM 0 H LYS A 39 -5.879 6.076 -10.618 1.00 0.26 H new ATOM 0 HA LYS A 39 -4.407 7.548 -8.546 1.00 0.32 H new ATOM 0 HB2 LYS A 39 -6.073 9.319 -8.878 1.00 0.47 H new ATOM 0 HB3 LYS A 39 -5.244 8.917 -10.368 1.00 0.47 H new ATOM 0 HG2 LYS A 39 -7.147 7.837 -11.282 1.00 1.09 H new ATOM 0 HG3 LYS A 39 -7.930 7.689 -9.721 1.00 1.09 H new ATOM 0 HD2 LYS A 39 -8.948 9.494 -11.079 1.00 1.58 H new ATOM 0 HD3 LYS A 39 -8.258 10.117 -9.594 1.00 1.58 H new ATOM 0 HE2 LYS A 39 -6.164 10.708 -10.910 1.00 2.48 H new ATOM 0 HE3 LYS A 39 -7.020 10.251 -12.369 1.00 2.48 H new ATOM 0 HZ1 LYS A 39 -7.156 12.620 -11.979 1.00 3.29 H new ATOM 0 HZ2 LYS A 39 -8.702 11.925 -11.875 1.00 3.29 H new ATOM 0 HZ3 LYS A 39 -7.873 12.367 -10.460 1.00 3.29 H new ATOM 568 N ASP A 40 -6.846 5.634 -7.986 1.00 0.25 N ATOM 569 CA ASP A 40 -7.777 5.125 -6.984 1.00 0.26 C ATOM 570 C ASP A 40 -7.212 3.885 -6.288 1.00 0.19 C ATOM 571 O ASP A 40 -7.533 3.611 -5.131 1.00 0.21 O ATOM 572 CB ASP A 40 -9.138 4.830 -7.628 1.00 0.33 C ATOM 573 CG ASP A 40 -10.172 4.333 -6.637 1.00 0.90 C ATOM 574 OD1 ASP A 40 -10.360 4.978 -5.585 1.00 1.08 O ATOM 575 OD2 ASP A 40 -10.815 3.300 -6.914 1.00 1.47 O ATOM 0 H ASP A 40 -6.676 5.006 -8.772 1.00 0.25 H new ATOM 0 HA ASP A 40 -7.918 5.891 -6.221 1.00 0.26 H new ATOM 0 HB2 ASP A 40 -9.510 5.735 -8.108 1.00 0.33 H new ATOM 0 HB3 ASP A 40 -9.008 4.084 -8.412 1.00 0.33 H new ATOM 579 N TRP A 41 -6.346 3.153 -6.979 1.00 0.15 N ATOM 580 CA TRP A 41 -5.720 1.968 -6.400 1.00 0.13 C ATOM 581 C TRP A 41 -4.209 2.030 -6.555 1.00 0.12 C ATOM 582 O TRP A 41 -3.698 2.244 -7.653 1.00 0.15 O ATOM 583 CB TRP A 41 -6.253 0.692 -7.058 1.00 0.16 C ATOM 584 CG TRP A 41 -7.718 0.486 -6.842 1.00 0.19 C ATOM 585 CD1 TRP A 41 -8.732 0.950 -7.628 1.00 0.24 C ATOM 586 CD2 TRP A 41 -8.337 -0.230 -5.765 1.00 0.20 C ATOM 587 NE1 TRP A 41 -9.943 0.567 -7.106 1.00 0.28 N ATOM 588 CE2 TRP A 41 -9.726 -0.158 -5.964 1.00 0.25 C ATOM 589 CE3 TRP A 41 -7.851 -0.925 -4.649 1.00 0.19 C ATOM 590 CZ2 TRP A 41 -10.635 -0.753 -5.092 1.00 0.27 C ATOM 591 CZ3 TRP A 41 -8.753 -1.511 -3.787 1.00 0.22 C ATOM 592 CH2 TRP A 41 -10.131 -1.425 -4.012 1.00 0.26 C ATOM 0 H TRP A 41 -6.061 3.357 -7.937 1.00 0.15 H new ATOM 0 HA TRP A 41 -5.968 1.946 -5.339 1.00 0.13 H new ATOM 0 HB2 TRP A 41 -6.052 0.732 -8.129 1.00 0.16 H new ATOM 0 HB3 TRP A 41 -5.710 -0.167 -6.664 1.00 0.16 H new ATOM 0 HD1 TRP A 41 -8.602 1.533 -8.528 1.00 0.24 H new ATOM 0 HE1 TRP A 41 -10.856 0.787 -7.504 1.00 0.28 H new ATOM 0 HE3 TRP A 41 -6.789 -1.000 -4.468 1.00 0.19 H new ATOM 0 HZ2 TRP A 41 -11.699 -0.686 -5.262 1.00 0.27 H new ATOM 0 HZ3 TRP A 41 -8.389 -2.046 -2.922 1.00 0.22 H new ATOM 0 HH2 TRP A 41 -10.811 -1.899 -3.319 1.00 0.26 H new ATOM 602 N TRP A 42 -3.503 1.842 -5.453 1.00 0.10 N ATOM 603 CA TRP A 42 -2.051 1.855 -5.465 1.00 0.11 C ATOM 604 C TRP A 42 -1.516 0.492 -5.053 1.00 0.12 C ATOM 605 O TRP A 42 -1.857 -0.026 -3.990 1.00 0.17 O ATOM 606 CB TRP A 42 -1.498 2.968 -4.553 1.00 0.12 C ATOM 607 CG TRP A 42 -1.546 4.323 -5.199 1.00 0.13 C ATOM 608 CD1 TRP A 42 -2.126 4.618 -6.389 1.00 0.13 C ATOM 609 CD2 TRP A 42 -0.991 5.563 -4.713 1.00 0.16 C ATOM 610 NE1 TRP A 42 -1.973 5.942 -6.682 1.00 0.16 N ATOM 611 CE2 TRP A 42 -1.281 6.547 -5.675 1.00 0.19 C ATOM 612 CE3 TRP A 42 -0.279 5.939 -3.571 1.00 0.19 C ATOM 613 CZ2 TRP A 42 -0.890 7.872 -5.532 1.00 0.24 C ATOM 614 CZ3 TRP A 42 0.113 7.263 -3.430 1.00 0.24 C ATOM 615 CH2 TRP A 42 -0.197 8.211 -4.406 1.00 0.26 C ATOM 0 H TRP A 42 -3.915 1.678 -4.534 1.00 0.10 H new ATOM 0 HA TRP A 42 -1.714 2.068 -6.479 1.00 0.11 H new ATOM 0 HB2 TRP A 42 -2.071 2.991 -3.626 1.00 0.12 H new ATOM 0 HB3 TRP A 42 -0.468 2.734 -4.285 1.00 0.12 H new ATOM 0 HD1 TRP A 42 -2.638 3.904 -7.017 1.00 0.13 H new ATOM 0 HE1 TRP A 42 -2.321 6.406 -7.521 1.00 0.16 H new ATOM 0 HE3 TRP A 42 -0.038 5.211 -2.810 1.00 0.19 H new ATOM 0 HZ2 TRP A 42 -1.126 8.609 -6.286 1.00 0.24 H new ATOM 0 HZ3 TRP A 42 0.666 7.564 -2.552 1.00 0.24 H new ATOM 0 HH2 TRP A 42 0.118 9.235 -4.267 1.00 0.26 H new ATOM 625 N LYS A 43 -0.708 -0.096 -5.919 1.00 0.14 N ATOM 626 CA LYS A 43 -0.107 -1.391 -5.650 1.00 0.17 C ATOM 627 C LYS A 43 1.098 -1.197 -4.751 1.00 0.13 C ATOM 628 O LYS A 43 2.034 -0.488 -5.113 1.00 0.16 O ATOM 629 CB LYS A 43 0.316 -2.059 -6.962 1.00 0.27 C ATOM 630 CG LYS A 43 0.767 -3.505 -6.805 1.00 0.29 C ATOM 631 CD LYS A 43 1.259 -4.067 -8.131 1.00 0.47 C ATOM 632 CE LYS A 43 1.414 -5.581 -8.093 1.00 0.94 C ATOM 633 NZ LYS A 43 2.197 -6.049 -6.920 1.00 1.75 N ATOM 0 H LYS A 43 -0.452 0.307 -6.821 1.00 0.14 H new ATOM 0 HA LYS A 43 -0.833 -2.035 -5.154 1.00 0.17 H new ATOM 0 HB2 LYS A 43 -0.519 -2.024 -7.661 1.00 0.27 H new ATOM 0 HB3 LYS A 43 1.128 -1.482 -7.406 1.00 0.27 H new ATOM 0 HG2 LYS A 43 1.563 -3.563 -6.063 1.00 0.29 H new ATOM 0 HG3 LYS A 43 -0.060 -4.110 -6.433 1.00 0.29 H new ATOM 0 HD2 LYS A 43 0.559 -3.795 -8.921 1.00 0.47 H new ATOM 0 HD3 LYS A 43 2.217 -3.612 -8.383 1.00 0.47 H new ATOM 0 HE2 LYS A 43 0.427 -6.043 -8.073 1.00 0.94 H new ATOM 0 HE3 LYS A 43 1.904 -5.915 -9.008 1.00 0.94 H new ATOM 0 HZ1 LYS A 43 2.344 -7.076 -6.988 1.00 1.75 H new ATOM 0 HZ2 LYS A 43 3.119 -5.568 -6.903 1.00 1.75 H new ATOM 0 HZ3 LYS A 43 1.677 -5.831 -6.046 1.00 1.75 H new ATOM 643 N VAL A 44 1.069 -1.811 -3.582 1.00 0.13 N ATOM 644 CA VAL A 44 2.123 -1.634 -2.596 1.00 0.12 C ATOM 645 C VAL A 44 2.560 -2.972 -2.006 1.00 0.12 C ATOM 646 O VAL A 44 1.902 -3.993 -2.205 1.00 0.16 O ATOM 647 CB VAL A 44 1.666 -0.704 -1.449 1.00 0.14 C ATOM 648 CG1 VAL A 44 1.545 0.736 -1.927 1.00 0.20 C ATOM 649 CG2 VAL A 44 0.340 -1.183 -0.874 1.00 0.17 C ATOM 0 H VAL A 44 0.322 -2.441 -3.290 1.00 0.13 H new ATOM 0 HA VAL A 44 2.967 -1.178 -3.114 1.00 0.12 H new ATOM 0 HB VAL A 44 2.423 -0.738 -0.665 1.00 0.14 H new ATOM 0 HG11 VAL A 44 1.222 1.368 -1.100 1.00 0.20 H new ATOM 0 HG12 VAL A 44 2.513 1.081 -2.291 1.00 0.20 H new ATOM 0 HG13 VAL A 44 0.813 0.792 -2.733 1.00 0.20 H new ATOM 0 HG21 VAL A 44 0.032 -0.518 -0.067 1.00 0.17 H new ATOM 0 HG22 VAL A 44 -0.418 -1.180 -1.657 1.00 0.17 H new ATOM 0 HG23 VAL A 44 0.456 -2.195 -0.485 1.00 0.17 H new ATOM 659 N GLU A 45 3.681 -2.958 -1.297 1.00 0.16 N ATOM 660 CA GLU A 45 4.203 -4.155 -0.646 1.00 0.24 C ATOM 661 C GLU A 45 4.274 -3.960 0.869 1.00 0.25 C ATOM 662 O GLU A 45 4.850 -2.979 1.349 1.00 0.27 O ATOM 663 CB GLU A 45 5.597 -4.483 -1.198 1.00 0.39 C ATOM 664 CG GLU A 45 6.229 -5.727 -0.584 1.00 0.58 C ATOM 665 CD GLU A 45 7.601 -6.020 -1.154 1.00 0.81 C ATOM 666 OE1 GLU A 45 8.591 -5.457 -0.651 1.00 1.06 O ATOM 667 OE2 GLU A 45 7.696 -6.807 -2.114 1.00 0.94 O ATOM 0 H GLU A 45 4.251 -2.124 -1.157 1.00 0.16 H new ATOM 0 HA GLU A 45 3.528 -4.985 -0.855 1.00 0.24 H new ATOM 0 HB2 GLU A 45 5.527 -4.618 -2.277 1.00 0.39 H new ATOM 0 HB3 GLU A 45 6.255 -3.631 -1.026 1.00 0.39 H new ATOM 0 HG2 GLU A 45 6.308 -5.596 0.495 1.00 0.58 H new ATOM 0 HG3 GLU A 45 5.577 -6.584 -0.755 1.00 0.58 H new ATOM 672 N VAL A 46 3.671 -4.883 1.613 1.00 0.29 N ATOM 673 CA VAL A 46 3.768 -4.879 3.071 1.00 0.36 C ATOM 674 C VAL A 46 4.497 -6.111 3.554 1.00 0.47 C ATOM 675 O VAL A 46 3.977 -7.226 3.433 1.00 0.62 O ATOM 676 CB VAL A 46 2.404 -4.850 3.786 1.00 0.39 C ATOM 677 CG1 VAL A 46 2.288 -3.612 4.654 1.00 0.42 C ATOM 678 CG2 VAL A 46 1.255 -4.945 2.800 1.00 0.40 C ATOM 0 H VAL A 46 3.110 -5.644 1.231 1.00 0.29 H new ATOM 0 HA VAL A 46 4.306 -3.963 3.316 1.00 0.36 H new ATOM 0 HB VAL A 46 2.342 -5.726 4.432 1.00 0.39 H new ATOM 0 HG11 VAL A 46 1.319 -3.607 5.152 1.00 0.42 H new ATOM 0 HG12 VAL A 46 3.081 -3.617 5.402 1.00 0.42 H new ATOM 0 HG13 VAL A 46 2.381 -2.722 4.032 1.00 0.42 H new ATOM 0 HG21 VAL A 46 0.309 -4.922 3.341 1.00 0.40 H new ATOM 0 HG22 VAL A 46 1.299 -4.104 2.108 1.00 0.40 H new ATOM 0 HG23 VAL A 46 1.331 -5.878 2.242 1.00 0.40 H new ATOM 688 N ASN A 47 5.696 -5.903 4.085 1.00 0.64 N ATOM 689 CA ASN A 47 6.516 -6.967 4.679 1.00 0.80 C ATOM 690 C ASN A 47 7.046 -7.940 3.617 1.00 0.79 C ATOM 691 O ASN A 47 8.249 -8.168 3.511 1.00 1.08 O ATOM 692 CB ASN A 47 5.730 -7.729 5.766 1.00 0.94 C ATOM 693 CG ASN A 47 5.335 -6.847 6.941 1.00 1.34 C ATOM 694 OD1 ASN A 47 6.100 -6.680 7.888 1.00 2.23 O ATOM 695 ND2 ASN A 47 4.127 -6.297 6.901 1.00 1.20 N ATOM 0 H ASN A 47 6.136 -4.983 4.119 1.00 0.64 H new ATOM 0 HA ASN A 47 7.376 -6.487 5.145 1.00 0.80 H new ATOM 0 HB2 ASN A 47 4.832 -8.159 5.323 1.00 0.94 H new ATOM 0 HB3 ASN A 47 6.335 -8.560 6.129 1.00 0.94 H new ATOM 0 HD21 ASN A 47 3.807 -5.713 7.674 1.00 1.20 H new ATOM 0 HD22 ASN A 47 3.520 -6.458 6.098 1.00 1.20 H new ATOM 701 N ASP A 48 6.138 -8.477 2.821 1.00 0.75 N ATOM 702 CA ASP A 48 6.460 -9.479 1.808 1.00 0.75 C ATOM 703 C ASP A 48 5.340 -9.554 0.779 1.00 0.61 C ATOM 704 O ASP A 48 5.527 -10.043 -0.332 1.00 0.73 O ATOM 705 CB ASP A 48 6.655 -10.863 2.453 1.00 0.89 C ATOM 706 CG ASP A 48 7.016 -11.936 1.444 1.00 1.66 C ATOM 707 OD1 ASP A 48 8.206 -12.048 1.087 1.00 2.20 O ATOM 708 OD2 ASP A 48 6.109 -12.680 1.015 1.00 2.11 O ATOM 0 H ASP A 48 5.149 -8.231 2.856 1.00 0.75 H new ATOM 0 HA ASP A 48 7.389 -9.185 1.319 1.00 0.75 H new ATOM 0 HB2 ASP A 48 7.440 -10.800 3.206 1.00 0.89 H new ATOM 0 HB3 ASP A 48 5.739 -11.150 2.970 1.00 0.89 H new ATOM 712 N ARG A 49 4.169 -9.042 1.144 1.00 0.47 N ATOM 713 CA ARG A 49 2.989 -9.208 0.320 1.00 0.43 C ATOM 714 C ARG A 49 2.784 -8.000 -0.577 1.00 0.32 C ATOM 715 O ARG A 49 2.696 -6.868 -0.102 1.00 0.35 O ATOM 716 CB ARG A 49 1.760 -9.430 1.202 1.00 0.55 C ATOM 717 CG ARG A 49 1.816 -10.707 2.033 1.00 0.70 C ATOM 718 CD ARG A 49 1.810 -11.957 1.165 1.00 0.82 C ATOM 719 NE ARG A 49 3.123 -12.252 0.577 1.00 1.03 N ATOM 720 CZ ARG A 49 3.291 -12.783 -0.638 1.00 1.69 C ATOM 721 NH1 ARG A 49 2.244 -13.005 -1.426 1.00 2.15 N ATOM 722 NH2 ARG A 49 4.511 -13.072 -1.063 1.00 2.06 N ATOM 0 H ARG A 49 4.017 -8.512 2.002 1.00 0.47 H new ATOM 0 HA ARG A 49 3.131 -10.083 -0.315 1.00 0.43 H new ATOM 0 HB2 ARG A 49 1.647 -8.577 1.872 1.00 0.55 H new ATOM 0 HB3 ARG A 49 0.872 -9.458 0.570 1.00 0.55 H new ATOM 0 HG2 ARG A 49 2.715 -10.699 2.649 1.00 0.70 H new ATOM 0 HG3 ARG A 49 0.964 -10.734 2.713 1.00 0.70 H new ATOM 0 HD2 ARG A 49 1.487 -12.808 1.765 1.00 0.82 H new ATOM 0 HD3 ARG A 49 1.079 -11.834 0.366 1.00 0.82 H new ATOM 0 HE ARG A 49 3.955 -12.039 1.128 1.00 1.03 H new ATOM 0 HH11 ARG A 49 1.305 -12.770 -1.105 1.00 2.15 H new ATOM 0 HH12 ARG A 49 2.380 -13.410 -2.352 1.00 2.15 H new ATOM 0 HH21 ARG A 49 5.316 -12.889 -0.464 1.00 2.06 H new ATOM 0 HH22 ARG A 49 4.646 -13.477 -1.989 1.00 2.06 H new ATOM 733 N GLN A 50 2.718 -8.254 -1.874 1.00 0.29 N ATOM 734 CA GLN A 50 2.509 -7.203 -2.857 1.00 0.25 C ATOM 735 C GLN A 50 1.068 -7.220 -3.343 1.00 0.23 C ATOM 736 O GLN A 50 0.630 -8.187 -3.969 1.00 0.38 O ATOM 737 CB GLN A 50 3.454 -7.392 -4.041 1.00 0.36 C ATOM 738 CG GLN A 50 4.915 -7.138 -3.715 1.00 0.44 C ATOM 739 CD GLN A 50 5.823 -7.356 -4.915 1.00 0.65 C ATOM 740 OE1 GLN A 50 5.382 -7.250 -6.057 1.00 1.43 O ATOM 741 NE2 GLN A 50 7.103 -7.604 -4.673 1.00 1.40 N ATOM 0 H GLN A 50 2.807 -9.188 -2.273 1.00 0.29 H new ATOM 0 HA GLN A 50 2.716 -6.242 -2.387 1.00 0.25 H new ATOM 0 HB2 GLN A 50 3.348 -8.409 -4.417 1.00 0.36 H new ATOM 0 HB3 GLN A 50 3.150 -6.722 -4.845 1.00 0.36 H new ATOM 0 HG2 GLN A 50 5.032 -6.116 -3.355 1.00 0.44 H new ATOM 0 HG3 GLN A 50 5.224 -7.798 -2.904 1.00 0.44 H new ATOM 0 HE21 GLN A 50 7.434 -7.686 -3.712 1.00 1.40 H new ATOM 0 HE22 GLN A 50 7.757 -7.713 -5.448 1.00 1.40 H new ATOM 748 N GLY A 51 0.339 -6.153 -3.063 1.00 0.15 N ATOM 749 CA GLY A 51 -1.058 -6.105 -3.421 1.00 0.17 C ATOM 750 C GLY A 51 -1.569 -4.691 -3.582 1.00 0.18 C ATOM 751 O GLY A 51 -0.877 -3.731 -3.258 1.00 0.30 O ATOM 0 H GLY A 51 0.692 -5.319 -2.594 1.00 0.15 H new ATOM 0 HA2 GLY A 51 -1.209 -6.650 -4.353 1.00 0.17 H new ATOM 0 HA3 GLY A 51 -1.643 -6.614 -2.655 1.00 0.17 H new ATOM 755 N PHE A 52 -2.779 -4.571 -4.093 1.00 0.12 N ATOM 756 CA PHE A 52 -3.414 -3.281 -4.289 1.00 0.12 C ATOM 757 C PHE A 52 -4.116 -2.812 -3.025 1.00 0.12 C ATOM 758 O PHE A 52 -4.616 -3.621 -2.235 1.00 0.11 O ATOM 759 CB PHE A 52 -4.427 -3.353 -5.431 1.00 0.12 C ATOM 760 CG PHE A 52 -3.810 -3.458 -6.795 1.00 0.12 C ATOM 761 CD1 PHE A 52 -3.495 -2.312 -7.506 1.00 0.13 C ATOM 762 CD2 PHE A 52 -3.553 -4.698 -7.366 1.00 0.16 C ATOM 763 CE1 PHE A 52 -2.935 -2.395 -8.765 1.00 0.14 C ATOM 764 CE2 PHE A 52 -2.991 -4.787 -8.626 1.00 0.17 C ATOM 765 CZ PHE A 52 -2.680 -3.634 -9.325 1.00 0.15 C ATOM 0 H PHE A 52 -3.350 -5.365 -4.384 1.00 0.12 H new ATOM 0 HA PHE A 52 -2.631 -2.566 -4.539 1.00 0.12 H new ATOM 0 HB2 PHE A 52 -5.077 -4.213 -5.271 1.00 0.12 H new ATOM 0 HB3 PHE A 52 -5.059 -2.465 -5.398 1.00 0.12 H new ATOM 0 HD1 PHE A 52 -3.690 -1.343 -7.071 1.00 0.13 H new ATOM 0 HD2 PHE A 52 -3.794 -5.599 -6.822 1.00 0.16 H new ATOM 0 HE1 PHE A 52 -2.696 -1.495 -9.312 1.00 0.14 H new ATOM 0 HE2 PHE A 52 -2.795 -5.755 -9.064 1.00 0.17 H new ATOM 0 HZ PHE A 52 -2.238 -3.701 -10.308 1.00 0.15 H new ATOM 774 N VAL A 53 -4.112 -1.501 -2.834 1.00 0.13 N ATOM 775 CA VAL A 53 -4.872 -0.857 -1.776 1.00 0.15 C ATOM 776 C VAL A 53 -5.464 0.443 -2.302 1.00 0.14 C ATOM 777 O VAL A 53 -5.002 0.974 -3.313 1.00 0.13 O ATOM 778 CB VAL A 53 -3.997 -0.541 -0.543 1.00 0.16 C ATOM 779 CG1 VAL A 53 -3.376 -1.804 0.014 1.00 0.17 C ATOM 780 CG2 VAL A 53 -2.924 0.480 -0.890 1.00 0.16 C ATOM 0 H VAL A 53 -3.578 -0.852 -3.412 1.00 0.13 H new ATOM 0 HA VAL A 53 -5.657 -1.547 -1.467 1.00 0.15 H new ATOM 0 HB VAL A 53 -4.639 -0.111 0.226 1.00 0.16 H new ATOM 0 HG11 VAL A 53 -2.764 -1.557 0.882 1.00 0.17 H new ATOM 0 HG12 VAL A 53 -4.164 -2.496 0.311 1.00 0.17 H new ATOM 0 HG13 VAL A 53 -2.752 -2.270 -0.749 1.00 0.17 H new ATOM 0 HG21 VAL A 53 -2.320 0.687 -0.007 1.00 0.16 H new ATOM 0 HG22 VAL A 53 -2.287 0.084 -1.681 1.00 0.16 H new ATOM 0 HG23 VAL A 53 -3.395 1.401 -1.232 1.00 0.16 H new ATOM 790 N PRO A 54 -6.508 0.959 -1.646 1.00 0.15 N ATOM 791 CA PRO A 54 -7.076 2.266 -1.974 1.00 0.13 C ATOM 792 C PRO A 54 -6.046 3.380 -1.812 1.00 0.12 C ATOM 793 O PRO A 54 -5.469 3.542 -0.737 1.00 0.12 O ATOM 794 CB PRO A 54 -8.201 2.438 -0.948 1.00 0.14 C ATOM 795 CG PRO A 54 -8.527 1.059 -0.504 1.00 0.18 C ATOM 796 CD PRO A 54 -7.232 0.306 -0.546 1.00 0.19 C ATOM 0 HA PRO A 54 -7.416 2.319 -3.008 1.00 0.13 H new ATOM 0 HB2 PRO A 54 -7.880 3.057 -0.110 1.00 0.14 H new ATOM 0 HB3 PRO A 54 -9.069 2.926 -1.391 1.00 0.14 H new ATOM 0 HG2 PRO A 54 -8.948 1.060 0.502 1.00 0.18 H new ATOM 0 HG3 PRO A 54 -9.268 0.601 -1.159 1.00 0.18 H new ATOM 0 HD2 PRO A 54 -6.689 0.382 0.396 1.00 0.19 H new ATOM 0 HD3 PRO A 54 -7.388 -0.755 -0.739 1.00 0.19 H new ATOM 801 N ALA A 55 -5.821 4.140 -2.878 1.00 0.13 N ATOM 802 CA ALA A 55 -4.896 5.271 -2.839 1.00 0.13 C ATOM 803 C ALA A 55 -5.361 6.302 -1.815 1.00 0.14 C ATOM 804 O ALA A 55 -4.557 7.043 -1.256 1.00 0.18 O ATOM 805 CB ALA A 55 -4.788 5.909 -4.211 1.00 0.15 C ATOM 0 H ALA A 55 -6.267 3.994 -3.784 1.00 0.13 H new ATOM 0 HA ALA A 55 -3.913 4.905 -2.544 1.00 0.13 H new ATOM 0 HB1 ALA A 55 -4.096 6.750 -4.168 1.00 0.15 H new ATOM 0 HB2 ALA A 55 -4.421 5.173 -4.926 1.00 0.15 H new ATOM 0 HB3 ALA A 55 -5.770 6.263 -4.526 1.00 0.15 H new ATOM 811 N ALA A 56 -6.670 6.340 -1.579 1.00 0.12 N ATOM 812 CA ALA A 56 -7.259 7.248 -0.598 1.00 0.13 C ATOM 813 C ALA A 56 -6.894 6.843 0.828 1.00 0.13 C ATOM 814 O ALA A 56 -6.991 7.646 1.756 1.00 0.20 O ATOM 815 CB ALA A 56 -8.773 7.282 -0.758 1.00 0.16 C ATOM 0 H ALA A 56 -7.348 5.747 -2.058 1.00 0.12 H new ATOM 0 HA ALA A 56 -6.854 8.244 -0.779 1.00 0.13 H new ATOM 0 HB1 ALA A 56 -9.202 7.962 -0.022 1.00 0.16 H new ATOM 0 HB2 ALA A 56 -9.025 7.627 -1.761 1.00 0.16 H new ATOM 0 HB3 ALA A 56 -9.177 6.281 -0.606 1.00 0.16 H new ATOM 821 N TYR A 57 -6.442 5.607 0.989 1.00 0.10 N ATOM 822 CA TYR A 57 -6.129 5.069 2.317 1.00 0.10 C ATOM 823 C TYR A 57 -4.663 5.254 2.627 1.00 0.12 C ATOM 824 O TYR A 57 -4.192 4.917 3.713 1.00 0.15 O ATOM 825 CB TYR A 57 -6.475 3.579 2.416 1.00 0.10 C ATOM 826 CG TYR A 57 -7.930 3.302 2.687 1.00 0.10 C ATOM 827 CD1 TYR A 57 -8.924 3.879 1.912 1.00 0.12 C ATOM 828 CD2 TYR A 57 -8.309 2.457 3.724 1.00 0.12 C ATOM 829 CE1 TYR A 57 -10.255 3.626 2.158 1.00 0.16 C ATOM 830 CE2 TYR A 57 -9.639 2.197 3.977 1.00 0.15 C ATOM 831 CZ TYR A 57 -10.612 2.784 3.193 1.00 0.17 C ATOM 832 OH TYR A 57 -11.941 2.529 3.442 1.00 0.22 O ATOM 0 H TYR A 57 -6.282 4.954 0.221 1.00 0.10 H new ATOM 0 HA TYR A 57 -6.733 5.618 3.039 1.00 0.10 H new ATOM 0 HB2 TYR A 57 -6.190 3.088 1.485 1.00 0.10 H new ATOM 0 HB3 TYR A 57 -5.877 3.130 3.209 1.00 0.10 H new ATOM 0 HD1 TYR A 57 -8.650 4.538 1.102 1.00 0.12 H new ATOM 0 HD2 TYR A 57 -7.550 1.998 4.340 1.00 0.12 H new ATOM 0 HE1 TYR A 57 -11.017 4.084 1.544 1.00 0.16 H new ATOM 0 HE2 TYR A 57 -9.919 1.537 4.785 1.00 0.15 H new ATOM 0 HH TYR A 57 -12.020 1.916 4.203 1.00 0.22 H new ATOM 841 N VAL A 58 -3.954 5.801 1.672 1.00 0.15 N ATOM 842 CA VAL A 58 -2.524 5.935 1.773 1.00 0.17 C ATOM 843 C VAL A 58 -2.118 7.372 1.462 1.00 0.23 C ATOM 844 O VAL A 58 -2.788 8.058 0.686 1.00 0.30 O ATOM 845 CB VAL A 58 -1.849 4.925 0.818 1.00 0.19 C ATOM 846 CG1 VAL A 58 -1.004 5.607 -0.242 1.00 0.26 C ATOM 847 CG2 VAL A 58 -1.033 3.914 1.606 1.00 0.19 C ATOM 0 H VAL A 58 -4.351 6.165 0.806 1.00 0.15 H new ATOM 0 HA VAL A 58 -2.194 5.713 2.788 1.00 0.17 H new ATOM 0 HB VAL A 58 -2.642 4.397 0.289 1.00 0.19 H new ATOM 0 HG11 VAL A 58 -0.552 4.854 -0.887 1.00 0.26 H new ATOM 0 HG12 VAL A 58 -1.633 6.267 -0.840 1.00 0.26 H new ATOM 0 HG13 VAL A 58 -0.219 6.191 0.239 1.00 0.26 H new ATOM 0 HG21 VAL A 58 -0.564 3.210 0.919 1.00 0.19 H new ATOM 0 HG22 VAL A 58 -0.262 4.433 2.175 1.00 0.19 H new ATOM 0 HG23 VAL A 58 -1.687 3.373 2.290 1.00 0.19 H new ATOM 857 N LYS A 59 -1.063 7.849 2.102 1.00 0.23 N ATOM 858 CA LYS A 59 -0.596 9.201 1.849 1.00 0.29 C ATOM 859 C LYS A 59 0.878 9.188 1.497 1.00 0.22 C ATOM 860 O LYS A 59 1.682 8.505 2.136 1.00 0.19 O ATOM 861 CB LYS A 59 -0.843 10.112 3.060 1.00 0.40 C ATOM 862 CG LYS A 59 -0.818 11.602 2.728 1.00 0.59 C ATOM 863 CD LYS A 59 -0.626 12.454 3.970 1.00 0.75 C ATOM 864 CE LYS A 59 0.782 12.324 4.523 1.00 0.83 C ATOM 865 NZ LYS A 59 1.022 13.259 5.652 1.00 1.14 N ATOM 0 H LYS A 59 -0.521 7.328 2.791 1.00 0.23 H new ATOM 0 HA LYS A 59 -1.161 9.600 1.007 1.00 0.29 H new ATOM 0 HB2 LYS A 59 -1.810 9.863 3.498 1.00 0.40 H new ATOM 0 HB3 LYS A 59 -0.087 9.906 3.818 1.00 0.40 H new ATOM 0 HG2 LYS A 59 -0.013 11.803 2.021 1.00 0.59 H new ATOM 0 HG3 LYS A 59 -1.750 11.881 2.237 1.00 0.59 H new ATOM 0 HD2 LYS A 59 -0.829 13.498 3.731 1.00 0.75 H new ATOM 0 HD3 LYS A 59 -1.346 12.156 4.732 1.00 0.75 H new ATOM 0 HE2 LYS A 59 0.947 11.300 4.858 1.00 0.83 H new ATOM 0 HE3 LYS A 59 1.503 12.520 3.730 1.00 0.83 H new ATOM 0 HZ1 LYS A 59 1.994 13.139 6.001 1.00 1.14 H new ATOM 0 HZ2 LYS A 59 0.889 14.238 5.326 1.00 1.14 H new ATOM 0 HZ3 LYS A 59 0.351 13.056 6.420 1.00 1.14 H new ATOM 875 N LYS A 60 1.200 9.924 0.454 1.00 0.29 N ATOM 876 CA LYS A 60 2.578 10.078 -0.019 1.00 0.28 C ATOM 877 C LYS A 60 3.483 10.578 1.105 1.00 0.28 C ATOM 878 O LYS A 60 3.292 11.680 1.617 1.00 0.32 O ATOM 879 CB LYS A 60 2.658 11.089 -1.182 1.00 0.35 C ATOM 880 CG LYS A 60 3.611 10.713 -2.294 1.00 0.65 C ATOM 881 CD LYS A 60 3.201 9.423 -2.979 1.00 0.52 C ATOM 882 CE LYS A 60 3.936 9.263 -4.301 1.00 1.02 C ATOM 883 NZ LYS A 60 5.391 9.002 -4.101 1.00 1.62 N ATOM 0 H LYS A 60 0.516 10.439 -0.099 1.00 0.29 H new ATOM 0 HA LYS A 60 2.909 9.097 -0.360 1.00 0.28 H new ATOM 0 HB2 LYS A 60 1.661 11.212 -1.605 1.00 0.35 H new ATOM 0 HB3 LYS A 60 2.956 12.058 -0.781 1.00 0.35 H new ATOM 0 HG2 LYS A 60 3.648 11.518 -3.028 1.00 0.65 H new ATOM 0 HG3 LYS A 60 4.617 10.605 -1.889 1.00 0.65 H new ATOM 0 HD2 LYS A 60 3.419 8.575 -2.330 1.00 0.52 H new ATOM 0 HD3 LYS A 60 2.125 9.423 -3.152 1.00 0.52 H new ATOM 0 HE2 LYS A 60 3.494 8.441 -4.865 1.00 1.02 H new ATOM 0 HE3 LYS A 60 3.808 10.165 -4.899 1.00 1.02 H new ATOM 0 HZ1 LYS A 60 5.751 8.423 -4.886 1.00 1.62 H new ATOM 0 HZ2 LYS A 60 5.905 9.906 -4.073 1.00 1.62 H new ATOM 0 HZ3 LYS A 60 5.533 8.496 -3.204 1.00 1.62 H new ATOM 893 N LEU A 61 4.452 9.764 1.500 1.00 0.32 N ATOM 894 CA LEU A 61 5.502 10.237 2.388 1.00 0.41 C ATOM 895 C LEU A 61 6.581 10.873 1.530 1.00 0.65 C ATOM 896 O LEU A 61 7.072 11.964 1.819 1.00 0.95 O ATOM 897 CB LEU A 61 6.091 9.096 3.236 1.00 0.39 C ATOM 898 CG LEU A 61 5.123 8.401 4.203 1.00 0.37 C ATOM 899 CD1 LEU A 61 5.781 7.177 4.819 1.00 0.50 C ATOM 900 CD2 LEU A 61 4.667 9.353 5.300 1.00 0.46 C ATOM 0 H LEU A 61 4.532 8.785 1.223 1.00 0.32 H new ATOM 0 HA LEU A 61 5.086 10.962 3.087 1.00 0.41 H new ATOM 0 HB2 LEU A 61 6.500 8.344 2.561 1.00 0.39 H new ATOM 0 HB3 LEU A 61 6.925 9.494 3.814 1.00 0.39 H new ATOM 0 HG LEU A 61 4.247 8.088 3.635 1.00 0.37 H new ATOM 0 HD11 LEU A 61 5.083 6.694 5.503 1.00 0.50 H new ATOM 0 HD12 LEU A 61 6.059 6.478 4.030 1.00 0.50 H new ATOM 0 HD13 LEU A 61 6.674 7.480 5.366 1.00 0.50 H new ATOM 0 HD21 LEU A 61 3.982 8.834 5.971 1.00 0.46 H new ATOM 0 HD22 LEU A 61 5.533 9.700 5.863 1.00 0.46 H new ATOM 0 HD23 LEU A 61 4.159 10.207 4.852 1.00 0.46 H new ATOM 911 N ASP A 62 6.914 10.184 0.450 1.00 0.65 N ATOM 912 CA ASP A 62 7.821 10.699 -0.557 1.00 0.91 C ATOM 913 C ASP A 62 7.383 10.204 -1.929 1.00 1.30 C ATOM 914 O ASP A 62 6.932 11.034 -2.751 1.00 1.77 O ATOM 915 CB ASP A 62 9.263 10.275 -0.268 1.00 1.59 C ATOM 916 CG ASP A 62 10.224 10.704 -1.359 1.00 2.26 C ATOM 917 OD1 ASP A 62 10.453 11.925 -1.515 1.00 2.71 O ATOM 918 OD2 ASP A 62 10.775 9.826 -2.050 1.00 2.89 O ATOM 919 OXT ASP A 62 7.428 8.981 -2.159 1.00 2.09 O ATOM 0 H ASP A 62 6.560 9.249 0.249 1.00 0.65 H new ATOM 0 HA ASP A 62 7.788 11.788 -0.537 1.00 0.91 H new ATOM 0 HB2 ASP A 62 9.581 10.705 0.682 1.00 1.59 H new ATOM 0 HB3 ASP A 62 9.304 9.191 -0.157 1.00 1.59 H new