USER MOD reduce.3.24.130724 H: found=0, std=0, add=462, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 461 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 50 GLN : amide:sc= -0.157 K(o=0.58,f=-2.2) USER MOD Set 1.2: A 51 ASN : amide:sc= 0.742 K(o=0.58,f=-1.7) USER MOD Set 2.1: A 41 THR OG1 : rot -138:sc= 1.63 USER MOD Set 2.2: A 44 GLN : amide:sc= 1.02 K(o=2.7,f=0.32) USER MOD Single : A 8 TYR OH : rot -175:sc= 1.2 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0.254 USER MOD Single : A 11 TYR OH : rot -4:sc= 1.26 USER MOD Single : A 12 GLN : amide:sc= 1.24 K(o=1.2,f=-4.6!) USER MOD Single : A 13 THR OG1 : rot 80:sc= 1 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 HIS : no HE2:sc= 0.00769 K(o=0.0077,f=-7.4!) USER MOD Single : A 23 ASN : amide:sc= -0.884! X(o=-0.88!,f=-0.77) USER MOD Single : A 25 TYR OH : rot 36:sc= 0.136 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 HIS : no HD1:sc= -0.222 X(o=-0.22,f=0) USER MOD Single : A 39 SER OG : rot 16:sc= 1.17 USER MOD Single : A 46 LYS NZ :NH3+ -100:sc= -0.571 (180deg=-1.52!) USER MOD Single : A 54 MET CE :methyl 174:sc=-0.00795 (180deg=-0.0934) USER MOD Single : A 55 LYS NZ :NH3+ -130:sc= -0.0424 (180deg=-0.711) USER MOD ----------------------------------------------------------------- ATOM 32 N TYR A 8 -1.227 6.263 8.839 1.00 0.99 N ATOM 33 CA TYR A 8 -2.296 5.809 7.962 1.00 0.80 C ATOM 34 C TYR A 8 -3.624 5.951 8.698 1.00 0.78 C ATOM 35 O TYR A 8 -3.695 5.702 9.901 1.00 0.96 O ATOM 36 CB TYR A 8 -2.113 4.332 7.585 1.00 0.74 C ATOM 37 CG TYR A 8 -0.696 3.911 7.253 1.00 0.82 C ATOM 38 CD1 TYR A 8 0.183 3.526 8.283 1.00 1.04 C ATOM 39 CD2 TYR A 8 -0.248 3.920 5.922 1.00 1.53 C ATOM 40 CE1 TYR A 8 1.535 3.274 7.998 1.00 1.20 C ATOM 41 CE2 TYR A 8 1.088 3.600 5.629 1.00 1.76 C ATOM 42 CZ TYR A 8 1.989 3.320 6.672 1.00 1.31 C ATOM 43 OH TYR A 8 3.315 3.143 6.412 1.00 1.62 O ATOM 0 HA TYR A 8 -2.277 6.411 7.054 1.00 0.80 H new ATOM 0 HB2 TYR A 8 -2.471 3.718 8.411 1.00 0.74 H new ATOM 0 HB3 TYR A 8 -2.748 4.113 6.727 1.00 0.74 H new ATOM 0 HD1 TYR A 8 -0.183 3.424 9.294 1.00 1.04 H new ATOM 0 HD2 TYR A 8 -0.930 4.173 5.124 1.00 1.53 H new ATOM 0 HE1 TYR A 8 2.223 3.045 8.798 1.00 1.20 H new ATOM 0 HE2 TYR A 8 1.423 3.569 4.603 1.00 1.76 H new ATOM 0 HH TYR A 8 3.482 3.281 5.456 1.00 1.62 H new ATOM 53 N THR A 9 -4.691 6.300 7.982 1.00 0.79 N ATOM 54 CA THR A 9 -6.028 6.184 8.545 1.00 0.84 C ATOM 55 C THR A 9 -6.446 4.709 8.574 1.00 0.61 C ATOM 56 O THR A 9 -5.822 3.854 7.935 1.00 0.51 O ATOM 57 CB THR A 9 -7.036 7.039 7.763 1.00 1.03 C ATOM 58 OG1 THR A 9 -7.315 6.452 6.510 1.00 2.28 O ATOM 59 CG2 THR A 9 -6.543 8.477 7.568 1.00 1.26 C ATOM 0 H THR A 9 -4.655 6.659 7.028 1.00 0.79 H new ATOM 0 HA THR A 9 -6.016 6.563 9.567 1.00 0.84 H new ATOM 0 HB THR A 9 -7.950 7.079 8.355 1.00 1.03 H new ATOM 0 HG1 THR A 9 -7.960 7.008 6.025 1.00 2.28 H new ATOM 0 HG21 THR A 9 -7.288 9.044 7.010 1.00 1.26 H new ATOM 0 HG22 THR A 9 -6.386 8.943 8.541 1.00 1.26 H new ATOM 0 HG23 THR A 9 -5.604 8.468 7.014 1.00 1.26 H new ATOM 67 N ARG A 10 -7.539 4.407 9.282 1.00 0.63 N ATOM 68 CA ARG A 10 -8.134 3.078 9.255 1.00 0.61 C ATOM 69 C ARG A 10 -8.452 2.689 7.812 1.00 0.54 C ATOM 70 O ARG A 10 -8.097 1.603 7.364 1.00 0.52 O ATOM 71 CB ARG A 10 -9.402 3.039 10.114 1.00 0.71 C ATOM 72 CG ARG A 10 -9.701 1.588 10.521 1.00 0.84 C ATOM 73 CD ARG A 10 -11.129 1.445 11.053 1.00 1.87 C ATOM 74 NE ARG A 10 -12.120 1.678 9.989 1.00 2.66 N ATOM 75 CZ ARG A 10 -12.548 0.765 9.099 1.00 3.30 C ATOM 76 NH1 ARG A 10 -12.011 -0.460 9.086 1.00 3.62 N ATOM 77 NH2 ARG A 10 -13.506 1.085 8.221 1.00 4.65 N ATOM 0 H ARG A 10 -8.027 5.072 9.882 1.00 0.63 H new ATOM 0 HA ARG A 10 -7.424 2.362 9.668 1.00 0.61 H new ATOM 0 HB2 ARG A 10 -9.272 3.657 11.002 1.00 0.71 H new ATOM 0 HB3 ARG A 10 -10.243 3.453 9.558 1.00 0.71 H new ATOM 0 HG2 ARG A 10 -9.563 0.931 9.662 1.00 0.84 H new ATOM 0 HG3 ARG A 10 -8.992 1.268 11.285 1.00 0.84 H new ATOM 0 HD2 ARG A 10 -11.266 0.447 11.469 1.00 1.87 H new ATOM 0 HD3 ARG A 10 -11.290 2.154 11.865 1.00 1.87 H new ATOM 0 HE ARG A 10 -12.517 2.615 9.921 1.00 2.66 H new ATOM 0 HH11 ARG A 10 -11.277 -0.702 9.751 1.00 3.62 H new ATOM 0 HH12 ARG A 10 -12.336 -1.152 8.411 1.00 3.62 H new ATOM 0 HH21 ARG A 10 -13.911 2.021 8.227 1.00 4.65 H new ATOM 0 HH22 ARG A 10 -13.831 0.393 7.546 1.00 4.65 H new ATOM 91 N TYR A 11 -9.120 3.594 7.091 1.00 0.54 N ATOM 92 CA TYR A 11 -9.427 3.412 5.679 1.00 0.49 C ATOM 93 C TYR A 11 -8.164 3.085 4.888 1.00 0.43 C ATOM 94 O TYR A 11 -8.115 2.093 4.167 1.00 0.43 O ATOM 95 CB TYR A 11 -10.083 4.670 5.099 1.00 0.54 C ATOM 96 CG TYR A 11 -10.114 4.658 3.580 1.00 0.54 C ATOM 97 CD1 TYR A 11 -10.695 3.567 2.907 1.00 0.54 C ATOM 98 CD2 TYR A 11 -9.306 5.564 2.863 1.00 0.63 C ATOM 99 CE1 TYR A 11 -10.386 3.327 1.558 1.00 0.63 C ATOM 100 CE2 TYR A 11 -9.019 5.335 1.506 1.00 0.71 C ATOM 101 CZ TYR A 11 -9.521 4.192 0.865 1.00 0.71 C ATOM 102 OH TYR A 11 -9.199 3.932 -0.430 1.00 0.90 O ATOM 0 H TYR A 11 -9.462 4.474 7.476 1.00 0.54 H new ATOM 0 HA TYR A 11 -10.124 2.578 5.596 1.00 0.49 H new ATOM 0 HB2 TYR A 11 -11.101 4.755 5.480 1.00 0.54 H new ATOM 0 HB3 TYR A 11 -9.540 5.551 5.442 1.00 0.54 H new ATOM 0 HD1 TYR A 11 -11.379 2.914 3.428 1.00 0.54 H new ATOM 0 HD2 TYR A 11 -8.906 6.437 3.358 1.00 0.63 H new ATOM 0 HE1 TYR A 11 -10.814 2.475 1.051 1.00 0.63 H new ATOM 0 HE2 TYR A 11 -8.412 6.039 0.956 1.00 0.71 H new ATOM 0 HH TYR A 11 -9.599 3.079 -0.702 1.00 0.90 H new ATOM 112 N GLN A 12 -7.149 3.939 4.997 1.00 0.40 N ATOM 113 CA GLN A 12 -5.928 3.772 4.243 1.00 0.37 C ATOM 114 C GLN A 12 -5.316 2.393 4.529 1.00 0.36 C ATOM 115 O GLN A 12 -4.945 1.674 3.603 1.00 0.38 O ATOM 116 CB GLN A 12 -5.002 4.931 4.604 1.00 0.42 C ATOM 117 CG GLN A 12 -5.474 6.242 3.952 1.00 0.47 C ATOM 118 CD GLN A 12 -4.536 7.410 4.250 1.00 0.58 C ATOM 119 OE1 GLN A 12 -3.860 7.415 5.276 1.00 0.70 O ATOM 120 NE2 GLN A 12 -4.494 8.387 3.345 1.00 0.64 N ATOM 0 H GLN A 12 -7.157 4.756 5.607 1.00 0.40 H new ATOM 0 HA GLN A 12 -6.110 3.799 3.169 1.00 0.37 H new ATOM 0 HB2 GLN A 12 -4.970 5.051 5.687 1.00 0.42 H new ATOM 0 HB3 GLN A 12 -3.987 4.704 4.278 1.00 0.42 H new ATOM 0 HG2 GLN A 12 -5.546 6.103 2.873 1.00 0.47 H new ATOM 0 HG3 GLN A 12 -6.475 6.483 4.310 1.00 0.47 H new ATOM 0 HE21 GLN A 12 -5.077 8.334 2.509 1.00 0.64 H new ATOM 0 HE22 GLN A 12 -3.879 9.188 3.488 1.00 0.64 H new ATOM 129 N THR A 13 -5.272 1.995 5.804 1.00 0.39 N ATOM 130 CA THR A 13 -4.865 0.649 6.204 1.00 0.41 C ATOM 131 C THR A 13 -5.728 -0.418 5.506 1.00 0.42 C ATOM 132 O THR A 13 -5.212 -1.393 4.959 1.00 0.43 O ATOM 133 CB THR A 13 -4.919 0.525 7.734 1.00 0.48 C ATOM 134 OG1 THR A 13 -4.221 1.603 8.329 1.00 0.52 O ATOM 135 CG2 THR A 13 -4.268 -0.778 8.206 1.00 0.52 C ATOM 0 H THR A 13 -5.518 2.600 6.588 1.00 0.39 H new ATOM 0 HA THR A 13 -3.836 0.476 5.887 1.00 0.41 H new ATOM 0 HB THR A 13 -5.968 0.535 8.028 1.00 0.48 H new ATOM 0 HG1 THR A 13 -4.792 2.400 8.334 1.00 0.52 H new ATOM 0 HG21 THR A 13 -4.321 -0.838 9.293 1.00 0.52 H new ATOM 0 HG22 THR A 13 -4.794 -1.627 7.769 1.00 0.52 H new ATOM 0 HG23 THR A 13 -3.224 -0.798 7.892 1.00 0.52 H new ATOM 143 N LEU A 14 -7.050 -0.230 5.505 1.00 0.46 N ATOM 144 CA LEU A 14 -7.989 -1.085 4.792 1.00 0.53 C ATOM 145 C LEU A 14 -7.566 -1.244 3.330 1.00 0.50 C ATOM 146 O LEU A 14 -7.485 -2.358 2.812 1.00 0.53 O ATOM 147 CB LEU A 14 -9.405 -0.477 4.879 1.00 0.62 C ATOM 148 CG LEU A 14 -10.494 -1.498 5.207 1.00 0.99 C ATOM 149 CD1 LEU A 14 -11.844 -0.780 5.310 1.00 1.08 C ATOM 150 CD2 LEU A 14 -10.586 -2.615 4.161 1.00 1.51 C ATOM 0 H LEU A 14 -7.500 0.534 6.009 1.00 0.46 H new ATOM 0 HA LEU A 14 -7.993 -2.073 5.253 1.00 0.53 H new ATOM 0 HB2 LEU A 14 -9.410 0.303 5.640 1.00 0.62 H new ATOM 0 HB3 LEU A 14 -9.644 0.003 3.930 1.00 0.62 H new ATOM 0 HG LEU A 14 -10.233 -1.965 6.157 1.00 0.99 H new ATOM 0 HD11 LEU A 14 -12.624 -1.504 5.544 1.00 1.08 H new ATOM 0 HD12 LEU A 14 -11.798 -0.029 6.099 1.00 1.08 H new ATOM 0 HD13 LEU A 14 -12.072 -0.295 4.361 1.00 1.08 H new ATOM 0 HD21 LEU A 14 -11.375 -3.313 4.442 1.00 1.51 H new ATOM 0 HD22 LEU A 14 -10.814 -2.183 3.187 1.00 1.51 H new ATOM 0 HD23 LEU A 14 -9.635 -3.145 4.110 1.00 1.51 H new ATOM 162 N GLU A 15 -7.301 -0.121 2.658 1.00 0.50 N ATOM 163 CA GLU A 15 -7.017 -0.113 1.237 1.00 0.53 C ATOM 164 C GLU A 15 -5.679 -0.803 0.994 1.00 0.47 C ATOM 165 O GLU A 15 -5.537 -1.607 0.085 1.00 0.49 O ATOM 166 CB GLU A 15 -7.024 1.336 0.752 1.00 0.63 C ATOM 167 CG GLU A 15 -7.043 1.463 -0.779 1.00 0.82 C ATOM 168 CD GLU A 15 -8.332 0.934 -1.389 1.00 1.23 C ATOM 169 OE1 GLU A 15 -9.405 1.347 -0.894 1.00 2.46 O ATOM 170 OE2 GLU A 15 -8.240 0.102 -2.314 1.00 2.09 O ATOM 0 H GLU A 15 -7.279 0.802 3.091 1.00 0.50 H new ATOM 0 HA GLU A 15 -7.773 -0.661 0.674 1.00 0.53 H new ATOM 0 HB2 GLU A 15 -7.896 1.845 1.163 1.00 0.63 H new ATOM 0 HB3 GLU A 15 -6.143 1.847 1.141 1.00 0.63 H new ATOM 0 HG2 GLU A 15 -6.916 2.510 -1.056 1.00 0.82 H new ATOM 0 HG3 GLU A 15 -6.196 0.918 -1.197 1.00 0.82 H new ATOM 177 N LEU A 16 -4.695 -0.543 1.849 1.00 0.41 N ATOM 178 CA LEU A 16 -3.425 -1.230 1.832 1.00 0.36 C ATOM 179 C LEU A 16 -3.599 -2.732 1.909 1.00 0.34 C ATOM 180 O LEU A 16 -2.947 -3.457 1.160 1.00 0.36 O ATOM 181 CB LEU A 16 -2.593 -0.755 3.018 1.00 0.34 C ATOM 182 CG LEU A 16 -1.880 0.541 2.674 1.00 0.43 C ATOM 183 CD1 LEU A 16 -1.466 1.232 3.968 1.00 0.44 C ATOM 184 CD2 LEU A 16 -0.649 0.218 1.829 1.00 0.55 C ATOM 0 H LEU A 16 -4.767 0.163 2.581 1.00 0.41 H new ATOM 0 HA LEU A 16 -2.923 -1.001 0.892 1.00 0.36 H new ATOM 0 HB2 LEU A 16 -3.236 -0.606 3.886 1.00 0.34 H new ATOM 0 HB3 LEU A 16 -1.864 -1.519 3.289 1.00 0.34 H new ATOM 0 HG LEU A 16 -2.537 1.202 2.109 1.00 0.43 H new ATOM 0 HD11 LEU A 16 -0.953 2.165 3.734 1.00 0.44 H new ATOM 0 HD12 LEU A 16 -2.352 1.445 4.566 1.00 0.44 H new ATOM 0 HD13 LEU A 16 -0.797 0.581 4.530 1.00 0.44 H new ATOM 0 HD21 LEU A 16 -0.129 1.142 1.576 1.00 0.55 H new ATOM 0 HD22 LEU A 16 0.020 -0.432 2.394 1.00 0.55 H new ATOM 0 HD23 LEU A 16 -0.958 -0.287 0.914 1.00 0.55 H new ATOM 196 N GLU A 17 -4.445 -3.218 2.817 1.00 0.37 N ATOM 197 CA GLU A 17 -4.645 -4.640 2.930 1.00 0.42 C ATOM 198 C GLU A 17 -5.382 -5.166 1.694 1.00 0.50 C ATOM 199 O GLU A 17 -5.018 -6.214 1.155 1.00 0.54 O ATOM 200 CB GLU A 17 -5.339 -4.941 4.260 1.00 0.51 C ATOM 201 CG GLU A 17 -4.477 -5.941 5.040 1.00 0.63 C ATOM 202 CD GLU A 17 -5.214 -6.605 6.195 1.00 1.35 C ATOM 203 OE1 GLU A 17 -6.337 -6.166 6.510 1.00 2.88 O ATOM 204 OE2 GLU A 17 -4.590 -7.534 6.762 1.00 2.05 O ATOM 0 H GLU A 17 -4.988 -2.651 3.468 1.00 0.37 H new ATOM 0 HA GLU A 17 -3.695 -5.174 2.949 1.00 0.42 H new ATOM 0 HB2 GLU A 17 -5.471 -4.024 4.835 1.00 0.51 H new ATOM 0 HB3 GLU A 17 -6.333 -5.353 4.085 1.00 0.51 H new ATOM 0 HG2 GLU A 17 -4.119 -6.711 4.357 1.00 0.63 H new ATOM 0 HG3 GLU A 17 -3.598 -5.426 5.428 1.00 0.63 H new ATOM 211 N LYS A 18 -6.362 -4.403 1.198 1.00 0.57 N ATOM 212 CA LYS A 18 -6.996 -4.696 -0.077 1.00 0.68 C ATOM 213 C LYS A 18 -5.919 -4.875 -1.148 1.00 0.60 C ATOM 214 O LYS A 18 -5.924 -5.892 -1.836 1.00 0.65 O ATOM 215 CB LYS A 18 -8.010 -3.608 -0.461 1.00 0.84 C ATOM 216 CG LYS A 18 -8.920 -4.047 -1.619 1.00 0.86 C ATOM 217 CD LYS A 18 -9.519 -2.842 -2.362 1.00 2.03 C ATOM 218 CE LYS A 18 -10.219 -1.811 -1.464 1.00 2.74 C ATOM 219 NZ LYS A 18 -11.373 -2.361 -0.737 1.00 3.69 N ATOM 0 H LYS A 18 -6.730 -3.576 1.668 1.00 0.57 H new ATOM 0 HA LYS A 18 -7.559 -5.625 0.009 1.00 0.68 H new ATOM 0 HB2 LYS A 18 -8.622 -3.361 0.407 1.00 0.84 H new ATOM 0 HB3 LYS A 18 -7.477 -2.700 -0.744 1.00 0.84 H new ATOM 0 HG2 LYS A 18 -8.349 -4.658 -2.318 1.00 0.86 H new ATOM 0 HG3 LYS A 18 -9.725 -4.672 -1.232 1.00 0.86 H new ATOM 0 HD2 LYS A 18 -8.723 -2.341 -2.913 1.00 2.03 H new ATOM 0 HD3 LYS A 18 -10.235 -3.207 -3.098 1.00 2.03 H new ATOM 0 HE2 LYS A 18 -9.500 -1.417 -0.746 1.00 2.74 H new ATOM 0 HE3 LYS A 18 -10.550 -0.972 -2.076 1.00 2.74 H new ATOM 0 HZ1 LYS A 18 -11.801 -1.616 -0.150 1.00 3.69 H new ATOM 0 HZ2 LYS A 18 -12.077 -2.712 -1.417 1.00 3.69 H new ATOM 0 HZ3 LYS A 18 -11.059 -3.144 -0.129 1.00 3.69 H new ATOM 233 N GLU A 19 -4.983 -3.928 -1.273 1.00 0.56 N ATOM 234 CA GLU A 19 -3.952 -3.994 -2.299 1.00 0.64 C ATOM 235 C GLU A 19 -3.056 -5.202 -2.038 1.00 0.64 C ATOM 236 O GLU A 19 -2.799 -5.969 -2.961 1.00 0.82 O ATOM 237 CB GLU A 19 -3.209 -2.658 -2.360 1.00 0.78 C ATOM 238 CG GLU A 19 -4.165 -1.542 -2.834 1.00 2.01 C ATOM 239 CD GLU A 19 -4.184 -1.326 -4.343 1.00 1.95 C ATOM 240 OE1 GLU A 19 -3.888 -2.272 -5.111 1.00 2.06 O ATOM 241 OE2 GLU A 19 -4.510 -0.197 -4.758 1.00 2.85 O ATOM 0 H GLU A 19 -4.923 -3.107 -0.671 1.00 0.56 H new ATOM 0 HA GLU A 19 -4.384 -4.145 -3.289 1.00 0.64 H new ATOM 0 HB2 GLU A 19 -2.807 -2.411 -1.377 1.00 0.78 H new ATOM 0 HB3 GLU A 19 -2.361 -2.735 -3.041 1.00 0.78 H new ATOM 0 HG2 GLU A 19 -5.175 -1.780 -2.501 1.00 2.01 H new ATOM 0 HG3 GLU A 19 -3.882 -0.608 -2.349 1.00 2.01 H new ATOM 248 N PHE A 20 -2.635 -5.408 -0.782 1.00 0.53 N ATOM 249 CA PHE A 20 -1.807 -6.538 -0.376 1.00 0.55 C ATOM 250 C PHE A 20 -2.322 -7.836 -0.976 1.00 0.64 C ATOM 251 O PHE A 20 -1.537 -8.567 -1.582 1.00 0.85 O ATOM 252 CB PHE A 20 -1.723 -6.693 1.155 1.00 0.61 C ATOM 253 CG PHE A 20 -0.776 -7.794 1.630 1.00 0.82 C ATOM 254 CD1 PHE A 20 -1.121 -9.154 1.496 1.00 1.01 C ATOM 255 CD2 PHE A 20 0.509 -7.465 2.090 1.00 1.20 C ATOM 256 CE1 PHE A 20 -0.166 -10.164 1.704 1.00 1.24 C ATOM 257 CE2 PHE A 20 1.435 -8.481 2.392 1.00 1.33 C ATOM 258 CZ PHE A 20 1.133 -9.819 2.100 1.00 1.20 C ATOM 0 H PHE A 20 -2.867 -4.781 -0.012 1.00 0.53 H new ATOM 0 HA PHE A 20 -0.806 -6.327 -0.752 1.00 0.55 H new ATOM 0 HB2 PHE A 20 -1.402 -5.745 1.586 1.00 0.61 H new ATOM 0 HB3 PHE A 20 -2.721 -6.898 1.542 1.00 0.61 H new ATOM 0 HD1 PHE A 20 -2.132 -9.424 1.230 1.00 1.01 H new ATOM 0 HD2 PHE A 20 0.788 -6.429 2.213 1.00 1.20 H new ATOM 0 HE1 PHE A 20 -0.432 -11.201 1.559 1.00 1.24 H new ATOM 0 HE2 PHE A 20 2.380 -8.230 2.850 1.00 1.33 H new ATOM 0 HZ PHE A 20 1.897 -10.578 2.180 1.00 1.20 H new ATOM 268 N HIS A 21 -3.594 -8.140 -0.703 1.00 0.63 N ATOM 269 CA HIS A 21 -4.210 -9.411 -1.029 1.00 0.75 C ATOM 270 C HIS A 21 -4.704 -9.442 -2.476 1.00 0.84 C ATOM 271 O HIS A 21 -4.619 -10.483 -3.121 1.00 1.15 O ATOM 272 CB HIS A 21 -5.297 -9.746 0.003 1.00 0.80 C ATOM 273 CG HIS A 21 -4.708 -10.146 1.338 1.00 2.02 C ATOM 274 ND1 HIS A 21 -4.092 -11.350 1.604 1.00 3.03 N ATOM 275 CD2 HIS A 21 -4.487 -9.328 2.417 1.00 3.45 C ATOM 276 CE1 HIS A 21 -3.511 -11.253 2.813 1.00 4.49 C ATOM 277 NE2 HIS A 21 -3.697 -10.030 3.339 1.00 4.88 N ATOM 0 H HIS A 21 -4.230 -7.490 -0.240 1.00 0.63 H new ATOM 0 HA HIS A 21 -3.461 -10.200 -0.968 1.00 0.75 H new ATOM 0 HB2 HIS A 21 -5.947 -8.882 0.138 1.00 0.80 H new ATOM 0 HB3 HIS A 21 -5.919 -10.557 -0.376 1.00 0.80 H new ATOM 0 HD1 HIS A 21 -4.079 -12.167 0.994 1.00 3.03 H new ATOM 0 HD2 HIS A 21 -4.857 -8.320 2.536 1.00 3.45 H new ATOM 0 HE1 HIS A 21 -2.968 -12.051 3.297 1.00 4.49 H new ATOM 285 N PHE A 22 -5.185 -8.310 -2.999 1.00 0.84 N ATOM 286 CA PHE A 22 -5.526 -8.158 -4.410 1.00 1.02 C ATOM 287 C PHE A 22 -4.328 -8.533 -5.279 1.00 0.98 C ATOM 288 O PHE A 22 -4.442 -9.354 -6.187 1.00 1.39 O ATOM 289 CB PHE A 22 -5.942 -6.703 -4.686 1.00 1.08 C ATOM 290 CG PHE A 22 -5.948 -6.265 -6.142 1.00 1.35 C ATOM 291 CD1 PHE A 22 -6.586 -7.045 -7.124 1.00 1.60 C ATOM 292 CD2 PHE A 22 -5.234 -5.112 -6.525 1.00 1.72 C ATOM 293 CE1 PHE A 22 -6.476 -6.697 -8.481 1.00 1.95 C ATOM 294 CE2 PHE A 22 -5.115 -4.771 -7.882 1.00 2.06 C ATOM 295 CZ PHE A 22 -5.735 -5.564 -8.862 1.00 2.09 C ATOM 0 H PHE A 22 -5.349 -7.468 -2.447 1.00 0.84 H new ATOM 0 HA PHE A 22 -6.357 -8.820 -4.652 1.00 1.02 H new ATOM 0 HB2 PHE A 22 -6.942 -6.551 -4.280 1.00 1.08 H new ATOM 0 HB3 PHE A 22 -5.270 -6.045 -4.134 1.00 1.08 H new ATOM 0 HD1 PHE A 22 -7.161 -7.912 -6.834 1.00 1.60 H new ATOM 0 HD2 PHE A 22 -4.776 -4.488 -5.772 1.00 1.72 H new ATOM 0 HE1 PHE A 22 -6.962 -7.301 -9.233 1.00 1.95 H new ATOM 0 HE2 PHE A 22 -4.547 -3.899 -8.172 1.00 2.06 H new ATOM 0 HZ PHE A 22 -5.643 -5.304 -9.906 1.00 2.09 H new ATOM 305 N ASN A 23 -3.189 -7.888 -5.026 1.00 0.71 N ATOM 306 CA ASN A 23 -2.041 -7.928 -5.891 1.00 0.91 C ATOM 307 C ASN A 23 -0.807 -7.831 -4.991 1.00 0.85 C ATOM 308 O ASN A 23 -0.567 -6.803 -4.358 1.00 1.23 O ATOM 309 CB ASN A 23 -2.176 -6.758 -6.875 1.00 1.17 C ATOM 310 CG ASN A 23 -0.849 -6.486 -7.544 1.00 1.48 C ATOM 311 OD1 ASN A 23 -0.599 -6.887 -8.675 1.00 2.39 O ATOM 312 ND2 ASN A 23 0.044 -5.874 -6.785 1.00 1.19 N ATOM 0 H ASN A 23 -3.050 -7.315 -4.193 1.00 0.71 H new ATOM 0 HA ASN A 23 -1.955 -8.842 -6.478 1.00 0.91 H new ATOM 0 HB2 ASN A 23 -2.930 -6.990 -7.627 1.00 1.17 H new ATOM 0 HB3 ASN A 23 -2.516 -5.867 -6.348 1.00 1.17 H new ATOM 0 HD21 ASN A 23 0.989 -5.717 -7.135 1.00 1.19 H new ATOM 0 HD22 ASN A 23 -0.212 -5.558 -5.850 1.00 1.19 H new ATOM 319 N ARG A 24 0.001 -8.889 -4.937 1.00 0.90 N ATOM 320 CA ARG A 24 1.070 -8.981 -3.978 1.00 1.02 C ATOM 321 C ARG A 24 2.176 -7.949 -4.220 1.00 0.91 C ATOM 322 O ARG A 24 2.658 -7.326 -3.276 1.00 1.06 O ATOM 323 CB ARG A 24 1.592 -10.419 -3.996 1.00 1.36 C ATOM 324 CG ARG A 24 2.403 -10.731 -2.749 1.00 1.11 C ATOM 325 CD ARG A 24 3.084 -12.101 -2.814 1.00 1.86 C ATOM 326 NE ARG A 24 2.204 -13.165 -2.303 1.00 2.27 N ATOM 327 CZ ARG A 24 2.028 -14.401 -2.795 1.00 3.30 C ATOM 328 NH1 ARG A 24 2.459 -14.744 -4.014 1.00 4.19 N ATOM 329 NH2 ARG A 24 1.412 -15.287 -2.020 1.00 4.52 N ATOM 0 H ARG A 24 -0.076 -9.695 -5.558 1.00 0.90 H new ATOM 0 HA ARG A 24 0.690 -8.741 -2.985 1.00 1.02 H new ATOM 0 HB2 ARG A 24 0.753 -11.111 -4.069 1.00 1.36 H new ATOM 0 HB3 ARG A 24 2.209 -10.572 -4.881 1.00 1.36 H new ATOM 0 HG2 ARG A 24 3.161 -9.960 -2.611 1.00 1.11 H new ATOM 0 HG3 ARG A 24 1.749 -10.696 -1.877 1.00 1.11 H new ATOM 0 HD2 ARG A 24 3.363 -12.321 -3.844 1.00 1.86 H new ATOM 0 HD3 ARG A 24 4.005 -12.079 -2.232 1.00 1.86 H new ATOM 0 HE ARG A 24 1.660 -12.934 -1.471 1.00 2.27 H new ATOM 0 HH11 ARG A 24 2.937 -14.058 -4.598 1.00 4.19 H new ATOM 0 HH12 ARG A 24 2.310 -15.692 -4.360 1.00 4.19 H new ATOM 0 HH21 ARG A 24 1.093 -15.016 -1.090 1.00 4.52 H new ATOM 0 HH22 ARG A 24 1.258 -16.238 -2.355 1.00 4.52 H new ATOM 343 N TYR A 25 2.607 -7.804 -5.473 1.00 0.82 N ATOM 344 CA TYR A 25 3.766 -7.009 -5.850 1.00 0.84 C ATOM 345 C TYR A 25 3.305 -5.897 -6.788 1.00 0.85 C ATOM 346 O TYR A 25 2.655 -6.184 -7.789 1.00 1.17 O ATOM 347 CB TYR A 25 4.772 -7.934 -6.538 1.00 0.99 C ATOM 348 CG TYR A 25 5.228 -9.139 -5.730 1.00 1.27 C ATOM 349 CD1 TYR A 25 5.577 -9.013 -4.370 1.00 1.78 C ATOM 350 CD2 TYR A 25 5.360 -10.389 -6.365 1.00 1.68 C ATOM 351 CE1 TYR A 25 6.015 -10.136 -3.646 1.00 2.01 C ATOM 352 CE2 TYR A 25 5.824 -11.504 -5.647 1.00 2.01 C ATOM 353 CZ TYR A 25 6.161 -11.375 -4.290 1.00 1.91 C ATOM 354 OH TYR A 25 6.588 -12.460 -3.586 1.00 2.30 O ATOM 0 H TYR A 25 2.147 -8.247 -6.268 1.00 0.82 H new ATOM 0 HA TYR A 25 4.242 -6.554 -4.981 1.00 0.84 H new ATOM 0 HB2 TYR A 25 4.330 -8.291 -7.468 1.00 0.99 H new ATOM 0 HB3 TYR A 25 5.651 -7.348 -6.807 1.00 0.99 H new ATOM 0 HD1 TYR A 25 5.508 -8.052 -3.883 1.00 1.78 H new ATOM 0 HD2 TYR A 25 5.103 -10.491 -7.409 1.00 1.68 H new ATOM 0 HE1 TYR A 25 6.239 -10.045 -2.593 1.00 2.01 H new ATOM 0 HE2 TYR A 25 5.921 -12.461 -6.139 1.00 2.01 H new ATOM 0 HH TYR A 25 6.222 -12.425 -2.678 1.00 2.30 H new ATOM 364 N LEU A 26 3.548 -4.632 -6.439 1.00 0.85 N ATOM 365 CA LEU A 26 3.014 -3.492 -7.164 1.00 0.87 C ATOM 366 C LEU A 26 3.907 -3.138 -8.351 1.00 1.03 C ATOM 367 O LEU A 26 5.118 -3.009 -8.188 1.00 1.22 O ATOM 368 CB LEU A 26 2.933 -2.282 -6.229 1.00 0.85 C ATOM 369 CG LEU A 26 1.789 -2.389 -5.212 1.00 0.90 C ATOM 370 CD1 LEU A 26 2.047 -1.420 -4.055 1.00 1.20 C ATOM 371 CD2 LEU A 26 0.440 -2.045 -5.847 1.00 0.91 C ATOM 0 H LEU A 26 4.126 -4.375 -5.639 1.00 0.85 H new ATOM 0 HA LEU A 26 2.021 -3.754 -7.531 1.00 0.87 H new ATOM 0 HB2 LEU A 26 3.878 -2.177 -5.696 1.00 0.85 H new ATOM 0 HB3 LEU A 26 2.801 -1.378 -6.823 1.00 0.85 H new ATOM 0 HG LEU A 26 1.753 -3.418 -4.855 1.00 0.90 H new ATOM 0 HD11 LEU A 26 1.236 -1.494 -3.331 1.00 1.20 H new ATOM 0 HD12 LEU A 26 2.990 -1.674 -3.571 1.00 1.20 H new ATOM 0 HD13 LEU A 26 2.099 -0.401 -4.439 1.00 1.20 H new ATOM 0 HD21 LEU A 26 -0.347 -2.131 -5.098 1.00 0.91 H new ATOM 0 HD22 LEU A 26 0.467 -1.024 -6.229 1.00 0.91 H new ATOM 0 HD23 LEU A 26 0.238 -2.734 -6.667 1.00 0.91 H new ATOM 383 N THR A 27 3.303 -2.896 -9.517 1.00 1.09 N ATOM 384 CA THR A 27 3.973 -2.207 -10.615 1.00 1.17 C ATOM 385 C THR A 27 3.832 -0.695 -10.406 1.00 1.16 C ATOM 386 O THR A 27 2.897 -0.249 -9.738 1.00 1.94 O ATOM 387 CB THR A 27 3.441 -2.685 -11.976 1.00 1.41 C ATOM 388 OG1 THR A 27 4.178 -2.051 -13.002 1.00 2.26 O ATOM 389 CG2 THR A 27 1.949 -2.404 -12.185 1.00 1.33 C ATOM 0 H THR A 27 2.343 -3.171 -9.723 1.00 1.09 H new ATOM 0 HA THR A 27 5.036 -2.448 -10.619 1.00 1.17 H new ATOM 0 HB THR A 27 3.563 -3.768 -12.002 1.00 1.41 H new ATOM 0 HG1 THR A 27 3.848 -2.350 -13.875 1.00 2.26 H new ATOM 0 HG21 THR A 27 1.644 -2.768 -13.166 1.00 1.33 H new ATOM 0 HG22 THR A 27 1.371 -2.913 -11.413 1.00 1.33 H new ATOM 0 HG23 THR A 27 1.769 -1.331 -12.124 1.00 1.33 H new ATOM 397 N ARG A 28 4.769 0.088 -10.953 1.00 1.00 N ATOM 398 CA ARG A 28 4.951 1.510 -10.664 1.00 0.98 C ATOM 399 C ARG A 28 3.638 2.296 -10.737 1.00 0.84 C ATOM 400 O ARG A 28 3.313 3.042 -9.812 1.00 0.89 O ATOM 401 CB ARG A 28 6.023 2.095 -11.601 1.00 1.20 C ATOM 402 CG ARG A 28 6.171 3.625 -11.533 1.00 1.68 C ATOM 403 CD ARG A 28 6.558 4.142 -10.140 1.00 3.01 C ATOM 404 NE ARG A 28 6.531 5.614 -10.083 1.00 3.98 N ATOM 405 CZ ARG A 28 7.516 6.440 -10.476 1.00 4.45 C ATOM 406 NH1 ARG A 28 8.626 5.938 -11.029 1.00 4.34 N ATOM 407 NH2 ARG A 28 7.384 7.762 -10.315 1.00 5.86 N ATOM 0 H ARG A 28 5.443 -0.266 -11.632 1.00 1.00 H new ATOM 0 HA ARG A 28 5.295 1.606 -9.634 1.00 0.98 H new ATOM 0 HB2 ARG A 28 6.984 1.640 -11.361 1.00 1.20 H new ATOM 0 HB3 ARG A 28 5.784 1.812 -12.626 1.00 1.20 H new ATOM 0 HG2 ARG A 28 6.927 3.941 -12.252 1.00 1.68 H new ATOM 0 HG3 ARG A 28 5.231 4.087 -11.835 1.00 1.68 H new ATOM 0 HD2 ARG A 28 5.872 3.736 -9.397 1.00 3.01 H new ATOM 0 HD3 ARG A 28 7.555 3.785 -9.883 1.00 3.01 H new ATOM 0 HE ARG A 28 5.686 6.047 -9.710 1.00 3.98 H new ATOM 0 HH11 ARG A 28 8.724 4.930 -11.152 1.00 4.34 H new ATOM 0 HH12 ARG A 28 9.375 6.563 -11.328 1.00 4.34 H new ATOM 0 HH21 ARG A 28 6.536 8.142 -9.894 1.00 5.86 H new ATOM 0 HH22 ARG A 28 8.131 8.389 -10.613 1.00 5.86 H new ATOM 421 N ARG A 29 2.889 2.139 -11.833 1.00 0.77 N ATOM 422 CA ARG A 29 1.668 2.908 -12.024 1.00 0.73 C ATOM 423 C ARG A 29 0.668 2.541 -10.934 1.00 0.71 C ATOM 424 O ARG A 29 0.087 3.427 -10.316 1.00 0.73 O ATOM 425 CB ARG A 29 1.085 2.674 -13.425 1.00 0.86 C ATOM 426 CG ARG A 29 -0.183 3.519 -13.648 1.00 1.15 C ATOM 427 CD ARG A 29 -0.856 3.205 -14.989 1.00 2.03 C ATOM 428 NE ARG A 29 -0.020 3.602 -16.135 1.00 2.99 N ATOM 429 CZ ARG A 29 -0.269 3.280 -17.416 1.00 4.50 C ATOM 430 NH1 ARG A 29 -1.349 2.554 -17.726 1.00 5.08 N ATOM 431 NH2 ARG A 29 0.562 3.685 -18.382 1.00 6.12 N ATOM 0 H ARG A 29 3.108 1.492 -12.591 1.00 0.77 H new ATOM 0 HA ARG A 29 1.895 3.971 -11.948 1.00 0.73 H new ATOM 0 HB2 ARG A 29 1.831 2.926 -14.179 1.00 0.86 H new ATOM 0 HB3 ARG A 29 0.848 1.618 -13.552 1.00 0.86 H new ATOM 0 HG2 ARG A 29 -0.888 3.335 -12.837 1.00 1.15 H new ATOM 0 HG3 ARG A 29 0.076 4.577 -13.612 1.00 1.15 H new ATOM 0 HD2 ARG A 29 -1.067 2.137 -15.047 1.00 2.03 H new ATOM 0 HD3 ARG A 29 -1.814 3.722 -15.043 1.00 2.03 H new ATOM 0 HE ARG A 29 0.810 4.163 -15.942 1.00 2.99 H new ATOM 0 HH11 ARG A 29 -1.984 2.245 -16.990 1.00 5.08 H new ATOM 0 HH12 ARG A 29 -1.538 2.310 -18.698 1.00 5.08 H new ATOM 0 HH21 ARG A 29 1.386 4.239 -18.147 1.00 6.12 H new ATOM 0 HH22 ARG A 29 0.372 3.440 -19.354 1.00 6.12 H new ATOM 445 N ARG A 30 0.495 1.239 -10.677 1.00 0.72 N ATOM 446 CA ARG A 30 -0.367 0.784 -9.600 1.00 0.74 C ATOM 447 C ARG A 30 0.084 1.439 -8.303 1.00 0.67 C ATOM 448 O ARG A 30 -0.736 2.055 -7.649 1.00 0.66 O ATOM 449 CB ARG A 30 -0.428 -0.743 -9.518 1.00 0.81 C ATOM 450 CG ARG A 30 -1.826 -1.187 -9.062 1.00 1.15 C ATOM 451 CD ARG A 30 -2.220 -0.732 -7.647 1.00 1.34 C ATOM 452 NE ARG A 30 -3.300 0.276 -7.636 1.00 1.34 N ATOM 453 CZ ARG A 30 -4.621 0.002 -7.623 1.00 1.50 C ATOM 454 NH1 ARG A 30 -5.039 -1.224 -7.298 1.00 2.58 N ATOM 455 NH2 ARG A 30 -5.535 0.924 -7.952 1.00 2.87 N ATOM 0 H ARG A 30 0.943 0.489 -11.204 1.00 0.72 H new ATOM 0 HA ARG A 30 -1.394 1.091 -9.799 1.00 0.74 H new ATOM 0 HB2 ARG A 30 -0.198 -1.178 -10.491 1.00 0.81 H new ATOM 0 HB3 ARG A 30 0.325 -1.109 -8.820 1.00 0.81 H new ATOM 0 HG2 ARG A 30 -2.562 -0.804 -9.769 1.00 1.15 H new ATOM 0 HG3 ARG A 30 -1.878 -2.275 -9.106 1.00 1.15 H new ATOM 0 HD2 ARG A 30 -2.537 -1.600 -7.069 1.00 1.34 H new ATOM 0 HD3 ARG A 30 -1.343 -0.320 -7.148 1.00 1.34 H new ATOM 0 HE ARG A 30 -3.025 1.258 -7.638 1.00 1.34 H new ATOM 0 HH11 ARG A 30 -4.361 -1.948 -7.061 1.00 2.58 H new ATOM 0 HH12 ARG A 30 -6.037 -1.436 -7.287 1.00 2.58 H new ATOM 0 HH21 ARG A 30 -5.239 1.862 -8.222 1.00 2.87 H new ATOM 0 HH22 ARG A 30 -6.527 0.688 -7.933 1.00 2.87 H new ATOM 469 N ARG A 31 1.369 1.345 -7.957 1.00 0.71 N ATOM 470 CA ARG A 31 1.999 1.892 -6.754 1.00 0.81 C ATOM 471 C ARG A 31 1.617 3.369 -6.577 1.00 0.77 C ATOM 472 O ARG A 31 1.202 3.795 -5.498 1.00 0.83 O ATOM 473 CB ARG A 31 3.518 1.733 -6.954 1.00 1.01 C ATOM 474 CG ARG A 31 4.267 1.158 -5.771 1.00 1.64 C ATOM 475 CD ARG A 31 4.261 2.032 -4.520 1.00 0.97 C ATOM 476 NE ARG A 31 5.619 1.986 -3.982 1.00 2.15 N ATOM 477 CZ ARG A 31 6.244 2.999 -3.379 1.00 2.69 C ATOM 478 NH1 ARG A 31 5.563 3.913 -2.694 1.00 3.22 N ATOM 479 NH2 ARG A 31 7.566 3.115 -3.482 1.00 3.83 N ATOM 0 H ARG A 31 2.040 0.853 -8.547 1.00 0.71 H new ATOM 0 HA ARG A 31 1.669 1.371 -5.855 1.00 0.81 H new ATOM 0 HB2 ARG A 31 3.689 1.092 -7.819 1.00 1.01 H new ATOM 0 HB3 ARG A 31 3.941 2.709 -7.192 1.00 1.01 H new ATOM 0 HG2 ARG A 31 3.834 0.189 -5.522 1.00 1.64 H new ATOM 0 HG3 ARG A 31 5.301 0.979 -6.066 1.00 1.64 H new ATOM 0 HD2 ARG A 31 3.973 3.055 -4.762 1.00 0.97 H new ATOM 0 HD3 ARG A 31 3.541 1.662 -3.790 1.00 0.97 H new ATOM 0 HE ARG A 31 6.130 1.108 -4.075 1.00 2.15 H new ATOM 0 HH11 ARG A 31 4.548 3.846 -2.624 1.00 3.22 H new ATOM 0 HH12 ARG A 31 6.056 4.681 -2.239 1.00 3.22 H new ATOM 0 HH21 ARG A 31 8.098 2.431 -4.020 1.00 3.83 H new ATOM 0 HH22 ARG A 31 8.047 3.888 -3.023 1.00 3.83 H new ATOM 493 N ILE A 32 1.751 4.165 -7.637 1.00 0.72 N ATOM 494 CA ILE A 32 1.292 5.546 -7.597 1.00 0.74 C ATOM 495 C ILE A 32 -0.215 5.600 -7.345 1.00 0.69 C ATOM 496 O ILE A 32 -0.672 6.352 -6.486 1.00 0.73 O ATOM 497 CB ILE A 32 1.732 6.283 -8.875 1.00 0.77 C ATOM 498 CG1 ILE A 32 3.216 6.685 -8.788 1.00 0.92 C ATOM 499 CG2 ILE A 32 0.857 7.505 -9.178 1.00 0.84 C ATOM 500 CD1 ILE A 32 3.510 7.771 -7.740 1.00 1.07 C ATOM 0 H ILE A 32 2.169 3.879 -8.522 1.00 0.72 H new ATOM 0 HA ILE A 32 1.756 6.070 -6.761 1.00 0.74 H new ATOM 0 HB ILE A 32 1.603 5.586 -9.703 1.00 0.77 H new ATOM 0 HG12 ILE A 32 3.808 5.800 -8.555 1.00 0.92 H new ATOM 0 HG13 ILE A 32 3.544 7.040 -9.765 1.00 0.92 H new ATOM 0 HG21 ILE A 32 1.210 7.988 -10.089 1.00 0.84 H new ATOM 0 HG22 ILE A 32 -0.177 7.188 -9.313 1.00 0.84 H new ATOM 0 HG23 ILE A 32 0.915 8.209 -8.348 1.00 0.84 H new ATOM 0 HD11 ILE A 32 4.576 7.998 -7.741 1.00 1.07 H new ATOM 0 HD12 ILE A 32 2.947 8.672 -7.982 1.00 1.07 H new ATOM 0 HD13 ILE A 32 3.216 7.414 -6.753 1.00 1.07 H new ATOM 512 N GLU A 33 -0.991 4.791 -8.063 1.00 0.66 N ATOM 513 CA GLU A 33 -2.425 4.729 -7.882 1.00 0.69 C ATOM 514 C GLU A 33 -2.809 4.343 -6.455 1.00 0.73 C ATOM 515 O GLU A 33 -3.756 4.911 -5.933 1.00 0.79 O ATOM 516 CB GLU A 33 -2.993 3.696 -8.863 1.00 0.68 C ATOM 517 CG GLU A 33 -3.793 4.300 -10.016 1.00 0.94 C ATOM 518 CD GLU A 33 -5.284 4.262 -9.715 1.00 2.41 C ATOM 519 OE1 GLU A 33 -5.731 3.166 -9.302 1.00 3.25 O ATOM 520 OE2 GLU A 33 -5.932 5.312 -9.895 1.00 3.60 O ATOM 0 H GLU A 33 -0.636 4.163 -8.784 1.00 0.66 H new ATOM 0 HA GLU A 33 -2.839 5.719 -8.072 1.00 0.69 H new ATOM 0 HB2 GLU A 33 -2.170 3.111 -9.274 1.00 0.68 H new ATOM 0 HB3 GLU A 33 -3.633 3.005 -8.315 1.00 0.68 H new ATOM 0 HG2 GLU A 33 -3.477 5.330 -10.184 1.00 0.94 H new ATOM 0 HG3 GLU A 33 -3.588 3.750 -10.934 1.00 0.94 H new ATOM 527 N ILE A 34 -2.129 3.390 -5.810 1.00 0.73 N ATOM 528 CA ILE A 34 -2.426 3.062 -4.432 1.00 0.80 C ATOM 529 C ILE A 34 -2.128 4.301 -3.594 1.00 0.75 C ATOM 530 O ILE A 34 -2.985 4.737 -2.829 1.00 0.73 O ATOM 531 CB ILE A 34 -1.763 1.750 -3.954 1.00 0.87 C ATOM 532 CG1 ILE A 34 -1.591 1.722 -2.441 1.00 0.93 C ATOM 533 CG2 ILE A 34 -0.387 1.384 -4.473 1.00 0.87 C ATOM 534 CD1 ILE A 34 -1.297 0.313 -1.924 1.00 1.46 C ATOM 0 H ILE A 34 -1.376 2.841 -6.225 1.00 0.73 H new ATOM 0 HA ILE A 34 -3.482 2.820 -4.313 1.00 0.80 H new ATOM 0 HB ILE A 34 -2.478 1.039 -4.367 1.00 0.87 H new ATOM 0 HG12 ILE A 34 -0.778 2.390 -2.156 1.00 0.93 H new ATOM 0 HG13 ILE A 34 -2.496 2.101 -1.966 1.00 0.93 H new ATOM 0 HG21 ILE A 34 -0.074 0.436 -4.036 1.00 0.87 H new ATOM 0 HG22 ILE A 34 -0.421 1.290 -5.558 1.00 0.87 H new ATOM 0 HG23 ILE A 34 0.325 2.163 -4.198 1.00 0.87 H new ATOM 0 HD11 ILE A 34 -1.182 0.340 -0.840 1.00 1.46 H new ATOM 0 HD12 ILE A 34 -2.122 -0.350 -2.185 1.00 1.46 H new ATOM 0 HD13 ILE A 34 -0.377 -0.057 -2.378 1.00 1.46 H new ATOM 546 N ALA A 35 -0.961 4.930 -3.778 1.00 0.75 N ATOM 547 CA ALA A 35 -0.683 6.159 -3.050 1.00 0.75 C ATOM 548 C ALA A 35 -1.757 7.225 -3.258 1.00 0.76 C ATOM 549 O ALA A 35 -2.065 7.916 -2.293 1.00 0.79 O ATOM 550 CB ALA A 35 0.725 6.698 -3.329 1.00 0.79 C ATOM 0 H ALA A 35 -0.220 4.616 -4.405 1.00 0.75 H new ATOM 0 HA ALA A 35 -0.714 5.894 -1.993 1.00 0.75 H new ATOM 0 HB1 ALA A 35 0.882 7.616 -2.762 1.00 0.79 H new ATOM 0 HB2 ALA A 35 1.465 5.955 -3.030 1.00 0.79 H new ATOM 0 HB3 ALA A 35 0.830 6.907 -4.394 1.00 0.79 H new ATOM 556 N HIS A 36 -2.347 7.339 -4.452 1.00 0.78 N ATOM 557 CA HIS A 36 -3.525 8.180 -4.700 1.00 0.83 C ATOM 558 C HIS A 36 -4.782 7.685 -3.988 1.00 0.84 C ATOM 559 O HIS A 36 -5.486 8.473 -3.364 1.00 0.85 O ATOM 560 CB HIS A 36 -3.795 8.302 -6.204 1.00 0.86 C ATOM 561 CG HIS A 36 -2.673 8.954 -6.961 1.00 0.88 C ATOM 562 ND1 HIS A 36 -2.531 9.007 -8.328 1.00 1.01 N ATOM 563 CD2 HIS A 36 -1.673 9.699 -6.404 1.00 0.90 C ATOM 564 CE1 HIS A 36 -1.460 9.779 -8.584 1.00 1.03 C ATOM 565 NE2 HIS A 36 -0.899 10.219 -7.445 1.00 0.97 N ATOM 0 H HIS A 36 -2.018 6.846 -5.282 1.00 0.78 H new ATOM 0 HA HIS A 36 -3.289 9.160 -4.285 1.00 0.83 H new ATOM 0 HB2 HIS A 36 -3.972 7.308 -6.616 1.00 0.86 H new ATOM 0 HB3 HIS A 36 -4.708 8.877 -6.356 1.00 0.86 H new ATOM 0 HD2 HIS A 36 -1.510 9.858 -5.348 1.00 0.90 H new ATOM 0 HE1 HIS A 36 -1.099 10.014 -9.574 1.00 1.03 H new ATOM 0 HE2 HIS A 36 -0.074 10.813 -7.358 1.00 0.97 H new ATOM 573 N ALA A 37 -5.078 6.391 -4.080 1.00 0.88 N ATOM 574 CA ALA A 37 -6.240 5.786 -3.453 1.00 0.94 C ATOM 575 C ALA A 37 -6.204 6.062 -1.957 1.00 0.84 C ATOM 576 O ALA A 37 -7.234 6.356 -1.357 1.00 0.85 O ATOM 577 CB ALA A 37 -6.282 4.282 -3.737 1.00 1.02 C ATOM 0 H ALA A 37 -4.506 5.727 -4.601 1.00 0.88 H new ATOM 0 HA ALA A 37 -7.147 6.224 -3.870 1.00 0.94 H new ATOM 0 HB1 ALA A 37 -7.159 3.846 -3.259 1.00 1.02 H new ATOM 0 HB2 ALA A 37 -6.335 4.116 -4.813 1.00 1.02 H new ATOM 0 HB3 ALA A 37 -5.382 3.812 -3.341 1.00 1.02 H new ATOM 583 N LEU A 38 -5.010 6.018 -1.354 1.00 0.74 N ATOM 584 CA LEU A 38 -4.901 6.405 0.035 1.00 0.55 C ATOM 585 C LEU A 38 -4.961 7.929 0.098 1.00 0.49 C ATOM 586 O LEU A 38 -5.675 8.516 0.905 1.00 0.63 O ATOM 587 CB LEU A 38 -3.625 5.862 0.670 1.00 0.57 C ATOM 588 CG LEU A 38 -3.248 4.402 0.373 1.00 1.05 C ATOM 589 CD1 LEU A 38 -2.350 3.829 1.465 1.00 1.81 C ATOM 590 CD2 LEU A 38 -4.452 3.474 0.262 1.00 1.36 C ATOM 0 H LEU A 38 -4.139 5.727 -1.798 1.00 0.74 H new ATOM 0 HA LEU A 38 -5.724 5.978 0.608 1.00 0.55 H new ATOM 0 HB2 LEU A 38 -2.796 6.494 0.352 1.00 0.57 H new ATOM 0 HB3 LEU A 38 -3.714 5.973 1.751 1.00 0.57 H new ATOM 0 HG LEU A 38 -2.735 4.442 -0.588 1.00 1.05 H new ATOM 0 HD11 LEU A 38 -2.101 2.795 1.226 1.00 1.81 H new ATOM 0 HD12 LEU A 38 -1.435 4.417 1.529 1.00 1.81 H new ATOM 0 HD13 LEU A 38 -2.872 3.865 2.421 1.00 1.81 H new ATOM 0 HD21 LEU A 38 -4.112 2.460 0.051 1.00 1.36 H new ATOM 0 HD22 LEU A 38 -5.006 3.483 1.201 1.00 1.36 H new ATOM 0 HD23 LEU A 38 -5.100 3.814 -0.546 1.00 1.36 H new ATOM 602 N SER A 39 -4.159 8.540 -0.766 1.00 0.56 N ATOM 603 CA SER A 39 -3.650 9.887 -0.716 1.00 0.69 C ATOM 604 C SER A 39 -2.665 10.011 0.439 1.00 0.65 C ATOM 605 O SER A 39 -2.946 10.622 1.467 1.00 0.83 O ATOM 606 CB SER A 39 -4.716 10.970 -0.825 1.00 0.90 C ATOM 607 OG SER A 39 -5.451 10.829 -2.024 1.00 3.02 O ATOM 0 H SER A 39 -3.822 8.050 -1.595 1.00 0.56 H new ATOM 0 HA SER A 39 -3.083 10.086 -1.626 1.00 0.69 H new ATOM 0 HB2 SER A 39 -5.390 10.911 0.030 1.00 0.90 H new ATOM 0 HB3 SER A 39 -4.247 11.953 -0.794 1.00 0.90 H new ATOM 0 HG SER A 39 -5.296 9.937 -2.400 1.00 3.02 H new ATOM 613 N LEU A 40 -1.503 9.383 0.238 1.00 0.70 N ATOM 614 CA LEU A 40 -0.364 9.393 1.137 1.00 0.75 C ATOM 615 C LEU A 40 0.938 9.713 0.407 1.00 0.62 C ATOM 616 O LEU A 40 0.953 10.041 -0.776 1.00 0.93 O ATOM 617 CB LEU A 40 -0.293 8.047 1.865 1.00 0.85 C ATOM 618 CG LEU A 40 -0.921 8.146 3.248 1.00 1.29 C ATOM 619 CD1 LEU A 40 -1.060 6.720 3.774 1.00 1.57 C ATOM 620 CD2 LEU A 40 -0.081 8.979 4.228 1.00 1.51 C ATOM 0 H LEU A 40 -1.331 8.828 -0.601 1.00 0.70 H new ATOM 0 HA LEU A 40 -0.499 10.189 1.870 1.00 0.75 H new ATOM 0 HB2 LEU A 40 -0.808 7.285 1.281 1.00 0.85 H new ATOM 0 HB3 LEU A 40 0.746 7.731 1.955 1.00 0.85 H new ATOM 0 HG LEU A 40 -1.883 8.652 3.166 1.00 1.29 H new ATOM 0 HD11 LEU A 40 -1.508 6.741 4.768 1.00 1.57 H new ATOM 0 HD12 LEU A 40 -1.696 6.144 3.101 1.00 1.57 H new ATOM 0 HD13 LEU A 40 -0.076 6.255 3.829 1.00 1.57 H new ATOM 0 HD21 LEU A 40 -0.580 9.013 5.197 1.00 1.51 H new ATOM 0 HD22 LEU A 40 0.903 8.524 4.342 1.00 1.51 H new ATOM 0 HD23 LEU A 40 0.031 9.992 3.841 1.00 1.51 H new ATOM 632 N THR A 41 2.043 9.623 1.148 1.00 0.58 N ATOM 633 CA THR A 41 3.302 10.272 0.846 1.00 0.80 C ATOM 634 C THR A 41 4.246 9.477 -0.036 1.00 0.77 C ATOM 635 O THR A 41 5.412 9.855 -0.126 1.00 1.05 O ATOM 636 CB THR A 41 3.986 10.547 2.187 1.00 1.31 C ATOM 637 OG1 THR A 41 4.188 9.292 2.818 1.00 3.11 O ATOM 638 CG2 THR A 41 3.148 11.456 3.094 1.00 1.63 C ATOM 0 H THR A 41 2.078 9.073 2.006 1.00 0.58 H new ATOM 0 HA THR A 41 3.075 11.172 0.274 1.00 0.80 H new ATOM 0 HB THR A 41 4.927 11.068 2.010 1.00 1.31 H new ATOM 0 HG1 THR A 41 3.979 9.368 3.772 1.00 3.11 H new ATOM 0 HG21 THR A 41 3.677 11.621 4.033 1.00 1.63 H new ATOM 0 HG22 THR A 41 2.983 12.412 2.598 1.00 1.63 H new ATOM 0 HG23 THR A 41 2.188 10.982 3.297 1.00 1.63 H new ATOM 646 N GLU A 42 3.792 8.367 -0.622 1.00 0.69 N ATOM 647 CA GLU A 42 4.641 7.420 -1.343 1.00 0.90 C ATOM 648 C GLU A 42 5.461 6.615 -0.330 1.00 1.04 C ATOM 649 O GLU A 42 5.335 5.391 -0.254 1.00 1.02 O ATOM 650 CB GLU A 42 5.493 8.097 -2.447 1.00 1.26 C ATOM 651 CG GLU A 42 6.385 7.147 -3.259 1.00 1.96 C ATOM 652 CD GLU A 42 7.581 6.652 -2.460 1.00 3.13 C ATOM 653 OE1 GLU A 42 8.373 7.460 -1.941 1.00 4.17 O ATOM 654 OE2 GLU A 42 7.719 5.420 -2.292 1.00 3.88 O ATOM 0 H GLU A 42 2.808 8.098 -0.608 1.00 0.69 H new ATOM 0 HA GLU A 42 4.012 6.722 -1.895 1.00 0.90 H new ATOM 0 HB2 GLU A 42 4.824 8.616 -3.133 1.00 1.26 H new ATOM 0 HB3 GLU A 42 6.124 8.855 -1.983 1.00 1.26 H new ATOM 0 HG2 GLU A 42 5.794 6.293 -3.591 1.00 1.96 H new ATOM 0 HG3 GLU A 42 6.736 7.659 -4.155 1.00 1.96 H new ATOM 661 N ARG A 43 6.266 7.327 0.465 1.00 1.25 N ATOM 662 CA ARG A 43 7.032 6.836 1.598 1.00 1.58 C ATOM 663 C ARG A 43 6.152 5.908 2.430 1.00 1.38 C ATOM 664 O ARG A 43 6.522 4.762 2.667 1.00 1.38 O ATOM 665 CB ARG A 43 7.541 8.043 2.406 1.00 1.94 C ATOM 666 CG ARG A 43 7.864 7.773 3.887 1.00 3.26 C ATOM 667 CD ARG A 43 8.129 9.088 4.634 1.00 4.01 C ATOM 668 NE ARG A 43 9.297 9.817 4.107 1.00 3.96 N ATOM 669 CZ ARG A 43 10.573 9.631 4.487 1.00 4.69 C ATOM 670 NH1 ARG A 43 10.880 8.640 5.332 1.00 5.68 N ATOM 671 NH2 ARG A 43 11.534 10.435 4.018 1.00 5.37 N ATOM 0 H ARG A 43 6.404 8.327 0.318 1.00 1.25 H new ATOM 0 HA ARG A 43 7.898 6.260 1.272 1.00 1.58 H new ATOM 0 HB2 ARG A 43 8.439 8.427 1.922 1.00 1.94 H new ATOM 0 HB3 ARG A 43 6.790 8.832 2.356 1.00 1.94 H new ATOM 0 HG2 ARG A 43 7.033 7.244 4.355 1.00 3.26 H new ATOM 0 HG3 ARG A 43 8.737 7.125 3.961 1.00 3.26 H new ATOM 0 HD2 ARG A 43 7.247 9.725 4.564 1.00 4.01 H new ATOM 0 HD3 ARG A 43 8.286 8.875 5.691 1.00 4.01 H new ATOM 0 HE ARG A 43 9.122 10.523 3.392 1.00 3.96 H new ATOM 0 HH11 ARG A 43 10.146 8.027 5.687 1.00 5.68 H new ATOM 0 HH12 ARG A 43 11.848 8.498 5.621 1.00 5.68 H new ATOM 0 HH21 ARG A 43 11.298 11.189 3.372 1.00 5.37 H new ATOM 0 HH22 ARG A 43 12.502 10.294 4.306 1.00 5.37 H new ATOM 685 N GLN A 44 4.987 6.389 2.871 1.00 1.26 N ATOM 686 CA GLN A 44 4.105 5.584 3.699 1.00 1.14 C ATOM 687 C GLN A 44 3.769 4.238 3.035 1.00 0.86 C ATOM 688 O GLN A 44 3.816 3.204 3.700 1.00 0.75 O ATOM 689 CB GLN A 44 2.842 6.386 4.044 1.00 1.18 C ATOM 690 CG GLN A 44 2.752 6.725 5.539 1.00 1.58 C ATOM 691 CD GLN A 44 3.861 7.662 6.009 1.00 1.15 C ATOM 692 OE1 GLN A 44 4.086 8.721 5.432 1.00 2.28 O ATOM 693 NE2 GLN A 44 4.568 7.288 7.070 1.00 1.61 N ATOM 0 H GLN A 44 4.640 7.326 2.667 1.00 1.26 H new ATOM 0 HA GLN A 44 4.624 5.344 4.627 1.00 1.14 H new ATOM 0 HB2 GLN A 44 2.832 7.309 3.464 1.00 1.18 H new ATOM 0 HB3 GLN A 44 1.961 5.815 3.750 1.00 1.18 H new ATOM 0 HG2 GLN A 44 1.785 7.185 5.743 1.00 1.58 H new ATOM 0 HG3 GLN A 44 2.795 5.802 6.118 1.00 1.58 H new ATOM 0 HE21 GLN A 44 4.363 6.403 7.533 1.00 1.61 H new ATOM 0 HE22 GLN A 44 5.316 7.886 7.421 1.00 1.61 H new ATOM 702 N ILE A 45 3.424 4.241 1.743 1.00 0.78 N ATOM 703 CA ILE A 45 3.029 3.038 1.017 1.00 0.59 C ATOM 704 C ILE A 45 4.224 2.086 0.970 1.00 0.69 C ATOM 705 O ILE A 45 4.117 0.933 1.384 1.00 0.68 O ATOM 706 CB ILE A 45 2.516 3.387 -0.396 1.00 0.56 C ATOM 707 CG1 ILE A 45 1.193 4.166 -0.371 1.00 0.61 C ATOM 708 CG2 ILE A 45 2.266 2.123 -1.237 1.00 0.59 C ATOM 709 CD1 ILE A 45 1.293 5.571 0.222 1.00 1.83 C ATOM 0 H ILE A 45 3.412 5.086 1.172 1.00 0.78 H new ATOM 0 HA ILE A 45 2.203 2.547 1.532 1.00 0.59 H new ATOM 0 HB ILE A 45 3.303 4.001 -0.834 1.00 0.56 H new ATOM 0 HG12 ILE A 45 0.812 4.242 -1.389 1.00 0.61 H new ATOM 0 HG13 ILE A 45 0.461 3.596 0.201 1.00 0.61 H new ATOM 0 HG21 ILE A 45 1.906 2.409 -2.225 1.00 0.59 H new ATOM 0 HG22 ILE A 45 3.196 1.563 -1.338 1.00 0.59 H new ATOM 0 HG23 ILE A 45 1.519 1.500 -0.745 1.00 0.59 H new ATOM 0 HD11 ILE A 45 0.312 6.046 0.199 1.00 1.83 H new ATOM 0 HD12 ILE A 45 1.641 5.507 1.253 1.00 1.83 H new ATOM 0 HD13 ILE A 45 1.997 6.163 -0.362 1.00 1.83 H new ATOM 721 N LYS A 46 5.359 2.585 0.467 1.00 0.82 N ATOM 722 CA LYS A 46 6.635 1.878 0.448 1.00 0.99 C ATOM 723 C LYS A 46 6.899 1.180 1.789 1.00 0.86 C ATOM 724 O LYS A 46 7.060 -0.041 1.844 1.00 0.79 O ATOM 725 CB LYS A 46 7.738 2.892 0.091 1.00 1.43 C ATOM 726 CG LYS A 46 9.145 2.294 -0.043 1.00 1.68 C ATOM 727 CD LYS A 46 10.098 3.226 -0.814 1.00 2.69 C ATOM 728 CE LYS A 46 10.379 4.572 -0.117 1.00 4.36 C ATOM 729 NZ LYS A 46 10.091 5.724 -1.001 1.00 5.77 N ATOM 0 H LYS A 46 5.412 3.516 0.053 1.00 0.82 H new ATOM 0 HA LYS A 46 6.619 1.089 -0.303 1.00 0.99 H new ATOM 0 HB2 LYS A 46 7.474 3.378 -0.848 1.00 1.43 H new ATOM 0 HB3 LYS A 46 7.760 3.668 0.856 1.00 1.43 H new ATOM 0 HG2 LYS A 46 9.552 2.100 0.949 1.00 1.68 H new ATOM 0 HG3 LYS A 46 9.083 1.334 -0.556 1.00 1.68 H new ATOM 0 HD2 LYS A 46 11.044 2.708 -0.971 1.00 2.69 H new ATOM 0 HD3 LYS A 46 9.675 3.423 -1.799 1.00 2.69 H new ATOM 0 HE2 LYS A 46 9.772 4.647 0.785 1.00 4.36 H new ATOM 0 HE3 LYS A 46 11.422 4.607 0.196 1.00 4.36 H new ATOM 0 HZ1 LYS A 46 10.979 6.079 -1.409 1.00 5.77 H new ATOM 0 HZ2 LYS A 46 9.454 5.424 -1.766 1.00 5.77 H new ATOM 0 HZ3 LYS A 46 9.637 6.480 -0.450 1.00 5.77 H new ATOM 743 N ILE A 47 6.937 1.966 2.867 1.00 0.90 N ATOM 744 CA ILE A 47 7.211 1.474 4.209 1.00 0.85 C ATOM 745 C ILE A 47 6.173 0.427 4.612 1.00 0.69 C ATOM 746 O ILE A 47 6.551 -0.647 5.071 1.00 0.68 O ATOM 747 CB ILE A 47 7.357 2.653 5.190 1.00 0.97 C ATOM 748 CG1 ILE A 47 8.810 3.169 5.244 1.00 1.05 C ATOM 749 CG2 ILE A 47 6.953 2.307 6.630 1.00 0.98 C ATOM 750 CD1 ILE A 47 9.451 3.446 3.881 1.00 1.32 C ATOM 0 H ILE A 47 6.776 2.972 2.827 1.00 0.90 H new ATOM 0 HA ILE A 47 8.169 0.955 4.236 1.00 0.85 H new ATOM 0 HB ILE A 47 6.680 3.413 4.800 1.00 0.97 H new ATOM 0 HG12 ILE A 47 8.832 4.087 5.832 1.00 1.05 H new ATOM 0 HG13 ILE A 47 9.420 2.437 5.773 1.00 1.05 H new ATOM 0 HG21 ILE A 47 7.081 3.184 7.265 1.00 0.98 H new ATOM 0 HG22 ILE A 47 5.909 1.994 6.650 1.00 0.98 H new ATOM 0 HG23 ILE A 47 7.581 1.497 6.999 1.00 0.98 H new ATOM 0 HD11 ILE A 47 10.470 3.804 4.024 1.00 1.32 H new ATOM 0 HD12 ILE A 47 9.468 2.528 3.294 1.00 1.32 H new ATOM 0 HD13 ILE A 47 8.871 4.203 3.353 1.00 1.32 H new ATOM 762 N TRP A 48 4.879 0.692 4.423 1.00 0.62 N ATOM 763 CA TRP A 48 3.867 -0.273 4.830 1.00 0.54 C ATOM 764 C TRP A 48 4.054 -1.593 4.098 1.00 0.46 C ATOM 765 O TRP A 48 4.074 -2.645 4.732 1.00 0.43 O ATOM 766 CB TRP A 48 2.455 0.253 4.585 1.00 0.57 C ATOM 767 CG TRP A 48 1.385 -0.564 5.244 1.00 0.56 C ATOM 768 CD1 TRP A 48 0.836 -0.287 6.448 1.00 0.59 C ATOM 769 CD2 TRP A 48 0.707 -1.771 4.768 1.00 0.52 C ATOM 770 NE1 TRP A 48 -0.138 -1.216 6.735 1.00 0.57 N ATOM 771 CE2 TRP A 48 -0.260 -2.160 5.742 1.00 0.51 C ATOM 772 CE3 TRP A 48 0.788 -2.567 3.603 1.00 0.50 C ATOM 773 CZ2 TRP A 48 -1.100 -3.269 5.569 1.00 0.49 C ATOM 774 CZ3 TRP A 48 -0.127 -3.612 3.375 1.00 0.44 C ATOM 775 CH2 TRP A 48 -1.078 -3.943 4.346 1.00 0.43 C ATOM 0 H TRP A 48 4.517 1.547 4.001 1.00 0.62 H new ATOM 0 HA TRP A 48 3.991 -0.435 5.901 1.00 0.54 H new ATOM 0 HB2 TRP A 48 2.391 1.279 4.947 1.00 0.57 H new ATOM 0 HB3 TRP A 48 2.269 0.282 3.511 1.00 0.57 H new ATOM 0 HD1 TRP A 48 1.118 0.537 7.087 1.00 0.59 H new ATOM 0 HE1 TRP A 48 -0.703 -1.206 7.584 1.00 0.57 H new ATOM 0 HE3 TRP A 48 1.563 -2.371 2.877 1.00 0.50 H new ATOM 0 HZ2 TRP A 48 -1.751 -3.596 6.366 1.00 0.49 H new ATOM 0 HZ3 TRP A 48 -0.095 -4.161 2.446 1.00 0.44 H new ATOM 0 HH2 TRP A 48 -1.798 -4.723 4.149 1.00 0.43 H new ATOM 786 N PHE A 49 4.188 -1.544 2.768 1.00 0.49 N ATOM 787 CA PHE A 49 4.427 -2.747 1.986 1.00 0.51 C ATOM 788 C PHE A 49 5.651 -3.475 2.537 1.00 0.62 C ATOM 789 O PHE A 49 5.566 -4.682 2.746 1.00 0.81 O ATOM 790 CB PHE A 49 4.533 -2.462 0.475 1.00 0.58 C ATOM 791 CG PHE A 49 3.274 -2.799 -0.317 1.00 0.53 C ATOM 792 CD1 PHE A 49 2.041 -2.233 0.057 1.00 0.72 C ATOM 793 CD2 PHE A 49 3.330 -3.665 -1.427 1.00 1.00 C ATOM 794 CE1 PHE A 49 0.852 -2.652 -0.567 1.00 0.74 C ATOM 795 CE2 PHE A 49 2.149 -4.011 -2.110 1.00 1.08 C ATOM 796 CZ PHE A 49 0.903 -3.555 -1.641 1.00 0.65 C ATOM 0 H PHE A 49 4.134 -0.686 2.219 1.00 0.49 H new ATOM 0 HA PHE A 49 3.562 -3.403 2.086 1.00 0.51 H new ATOM 0 HB2 PHE A 49 4.767 -1.407 0.332 1.00 0.58 H new ATOM 0 HB3 PHE A 49 5.368 -3.032 0.067 1.00 0.58 H new ATOM 0 HD1 PHE A 49 2.008 -1.475 0.825 1.00 0.72 H new ATOM 0 HD2 PHE A 49 4.279 -4.063 -1.754 1.00 1.00 H new ATOM 0 HE1 PHE A 49 -0.100 -2.279 -0.220 1.00 0.74 H new ATOM 0 HE2 PHE A 49 2.199 -4.627 -2.995 1.00 1.08 H new ATOM 0 HZ PHE A 49 -0.010 -3.898 -2.105 1.00 0.65 H new ATOM 806 N GLN A 50 6.756 -2.768 2.814 1.00 0.60 N ATOM 807 CA GLN A 50 7.920 -3.393 3.435 1.00 0.70 C ATOM 808 C GLN A 50 7.520 -4.096 4.736 1.00 0.62 C ATOM 809 O GLN A 50 7.688 -5.307 4.853 1.00 0.69 O ATOM 810 CB GLN A 50 9.043 -2.364 3.655 1.00 0.82 C ATOM 811 CG GLN A 50 10.398 -3.002 4.012 1.00 1.10 C ATOM 812 CD GLN A 50 10.453 -3.572 5.431 1.00 2.78 C ATOM 813 OE1 GLN A 50 9.935 -2.973 6.368 1.00 4.22 O ATOM 814 NE2 GLN A 50 11.066 -4.737 5.610 1.00 3.52 N ATOM 0 H GLN A 50 6.863 -1.773 2.618 1.00 0.60 H new ATOM 0 HA GLN A 50 8.312 -4.153 2.759 1.00 0.70 H new ATOM 0 HB2 GLN A 50 9.159 -1.765 2.751 1.00 0.82 H new ATOM 0 HB3 GLN A 50 8.749 -1.682 4.453 1.00 0.82 H new ATOM 0 HG2 GLN A 50 10.613 -3.799 3.301 1.00 1.10 H new ATOM 0 HG3 GLN A 50 11.183 -2.254 3.899 1.00 1.10 H new ATOM 0 HE21 GLN A 50 11.490 -5.218 4.816 1.00 3.52 H new ATOM 0 HE22 GLN A 50 11.113 -5.151 6.541 1.00 3.52 H new ATOM 823 N ASN A 51 7.018 -3.342 5.717 1.00 0.58 N ATOM 824 CA ASN A 51 6.768 -3.850 7.064 1.00 0.60 C ATOM 825 C ASN A 51 5.827 -5.051 7.015 1.00 0.57 C ATOM 826 O ASN A 51 6.065 -6.099 7.617 1.00 0.67 O ATOM 827 CB ASN A 51 6.170 -2.778 7.997 1.00 0.74 C ATOM 828 CG ASN A 51 6.824 -1.397 7.993 1.00 0.92 C ATOM 829 OD1 ASN A 51 6.182 -0.415 8.350 1.00 2.14 O ATOM 830 ND2 ASN A 51 8.096 -1.288 7.623 1.00 0.90 N ATOM 0 H ASN A 51 6.773 -2.359 5.597 1.00 0.58 H new ATOM 0 HA ASN A 51 7.735 -4.147 7.469 1.00 0.60 H new ATOM 0 HB2 ASN A 51 5.119 -2.653 7.737 1.00 0.74 H new ATOM 0 HB3 ASN A 51 6.202 -3.163 9.016 1.00 0.74 H new ATOM 0 HD21 ASN A 51 8.554 -0.377 7.633 1.00 0.90 H new ATOM 0 HD22 ASN A 51 8.614 -2.116 7.329 1.00 0.90 H new ATOM 837 N ARG A 52 4.732 -4.879 6.280 1.00 0.55 N ATOM 838 CA ARG A 52 3.732 -5.901 6.089 1.00 0.56 C ATOM 839 C ARG A 52 4.372 -7.136 5.453 1.00 0.62 C ATOM 840 O ARG A 52 4.217 -8.243 5.973 1.00 1.40 O ATOM 841 CB ARG A 52 2.606 -5.326 5.230 1.00 0.65 C ATOM 842 CG ARG A 52 1.519 -6.360 4.952 1.00 0.63 C ATOM 843 CD ARG A 52 0.578 -6.707 6.097 1.00 0.66 C ATOM 844 NE ARG A 52 -0.422 -7.651 5.574 1.00 1.13 N ATOM 845 CZ ARG A 52 -1.672 -7.801 6.047 1.00 1.56 C ATOM 846 NH1 ARG A 52 -2.048 -7.161 7.155 1.00 1.85 N ATOM 847 NH2 ARG A 52 -2.585 -8.566 5.441 1.00 2.46 N ATOM 0 H ARG A 52 4.520 -4.007 5.796 1.00 0.55 H new ATOM 0 HA ARG A 52 3.309 -6.214 7.043 1.00 0.56 H new ATOM 0 HB2 ARG A 52 2.168 -4.465 5.735 1.00 0.65 H new ATOM 0 HB3 ARG A 52 3.016 -4.967 4.286 1.00 0.65 H new ATOM 0 HG2 ARG A 52 0.917 -6.001 4.117 1.00 0.63 H new ATOM 0 HG3 ARG A 52 2.004 -7.279 4.623 1.00 0.63 H new ATOM 0 HD2 ARG A 52 1.129 -7.152 6.925 1.00 0.66 H new ATOM 0 HD3 ARG A 52 0.094 -5.809 6.482 1.00 0.66 H new ATOM 0 HE ARG A 52 -0.145 -8.240 4.789 1.00 1.13 H new ATOM 0 HH11 ARG A 52 -1.387 -6.557 7.644 1.00 1.85 H new ATOM 0 HH12 ARG A 52 -2.996 -7.275 7.513 1.00 1.85 H new ATOM 0 HH21 ARG A 52 -2.345 -9.065 4.584 1.00 2.46 H new ATOM 0 HH22 ARG A 52 -3.522 -8.651 5.835 1.00 2.46 H new ATOM 861 N ARG A 53 5.067 -6.974 4.318 1.00 0.69 N ATOM 862 CA ARG A 53 5.645 -8.137 3.662 1.00 0.88 C ATOM 863 C ARG A 53 6.692 -8.795 4.577 1.00 1.09 C ATOM 864 O ARG A 53 6.872 -10.009 4.541 1.00 1.40 O ATOM 865 CB ARG A 53 6.248 -7.849 2.270 1.00 1.14 C ATOM 866 CG ARG A 53 5.421 -8.440 1.126 1.00 1.09 C ATOM 867 CD ARG A 53 4.333 -7.475 0.645 1.00 2.50 C ATOM 868 NE ARG A 53 3.266 -8.244 -0.004 1.00 3.60 N ATOM 869 CZ ARG A 53 2.103 -7.750 -0.458 1.00 4.33 C ATOM 870 NH1 ARG A 53 1.947 -6.434 -0.577 1.00 4.01 N ATOM 871 NH2 ARG A 53 1.092 -8.583 -0.721 1.00 6.00 N ATOM 0 H ARG A 53 5.234 -6.081 3.855 1.00 0.69 H new ATOM 0 HA ARG A 53 4.817 -8.823 3.485 1.00 0.88 H new ATOM 0 HB2 ARG A 53 6.331 -6.771 2.132 1.00 1.14 H new ATOM 0 HB3 ARG A 53 7.259 -8.254 2.227 1.00 1.14 H new ATOM 0 HG2 ARG A 53 6.079 -8.688 0.293 1.00 1.09 H new ATOM 0 HG3 ARG A 53 4.960 -9.371 1.456 1.00 1.09 H new ATOM 0 HD2 ARG A 53 3.932 -6.910 1.487 1.00 2.50 H new ATOM 0 HD3 ARG A 53 4.754 -6.751 -0.053 1.00 2.50 H new ATOM 0 HE ARG A 53 3.422 -9.245 -0.121 1.00 3.60 H new ATOM 0 HH11 ARG A 53 2.709 -5.805 -0.324 1.00 4.01 H new ATOM 0 HH12 ARG A 53 1.065 -6.054 -0.921 1.00 4.01 H new ATOM 0 HH21 ARG A 53 1.207 -9.586 -0.577 1.00 6.00 H new ATOM 0 HH22 ARG A 53 0.205 -8.216 -1.066 1.00 6.00 H new ATOM 885 N MET A 54 7.391 -8.020 5.409 1.00 1.02 N ATOM 886 CA MET A 54 8.299 -8.581 6.394 1.00 1.19 C ATOM 887 C MET A 54 7.541 -9.590 7.250 1.00 1.37 C ATOM 888 O MET A 54 7.921 -10.759 7.323 1.00 1.85 O ATOM 889 CB MET A 54 8.908 -7.464 7.250 1.00 0.95 C ATOM 890 CG MET A 54 10.217 -7.904 7.912 1.00 1.07 C ATOM 891 SD MET A 54 11.156 -6.587 8.729 1.00 2.28 S ATOM 892 CE MET A 54 9.938 -5.942 9.897 1.00 3.41 C ATOM 0 H MET A 54 7.341 -7.001 5.415 1.00 1.02 H new ATOM 0 HA MET A 54 9.120 -9.094 5.894 1.00 1.19 H new ATOM 0 HB2 MET A 54 9.092 -6.588 6.628 1.00 0.95 H new ATOM 0 HB3 MET A 54 8.195 -7.165 8.018 1.00 0.95 H new ATOM 0 HG2 MET A 54 9.991 -8.676 8.648 1.00 1.07 H new ATOM 0 HG3 MET A 54 10.852 -8.363 7.154 1.00 1.07 H new ATOM 0 HE1 MET A 54 10.409 -5.199 10.541 1.00 3.41 H new ATOM 0 HE2 MET A 54 9.118 -5.479 9.349 1.00 3.41 H new ATOM 0 HE3 MET A 54 9.552 -6.758 10.507 1.00 3.41 H new ATOM 902 N LYS A 55 6.452 -9.145 7.887 1.00 1.16 N ATOM 903 CA LYS A 55 5.738 -10.052 8.780 1.00 1.56 C ATOM 904 C LYS A 55 5.032 -11.194 8.037 1.00 1.82 C ATOM 905 O LYS A 55 4.933 -12.297 8.561 1.00 2.32 O ATOM 906 CB LYS A 55 4.811 -9.308 9.749 1.00 1.63 C ATOM 907 CG LYS A 55 3.623 -8.589 9.101 1.00 2.42 C ATOM 908 CD LYS A 55 2.415 -8.499 10.052 1.00 2.60 C ATOM 909 CE LYS A 55 1.696 -9.853 10.237 1.00 4.09 C ATOM 910 NZ LYS A 55 2.037 -10.548 11.497 1.00 4.50 N ATOM 0 H LYS A 55 6.062 -8.206 7.806 1.00 1.16 H new ATOM 0 HA LYS A 55 6.500 -10.532 9.395 1.00 1.56 H new ATOM 0 HB2 LYS A 55 4.428 -10.021 10.479 1.00 1.63 H new ATOM 0 HB3 LYS A 55 5.401 -8.575 10.299 1.00 1.63 H new ATOM 0 HG2 LYS A 55 3.925 -7.585 8.803 1.00 2.42 H new ATOM 0 HG3 LYS A 55 3.331 -9.117 8.193 1.00 2.42 H new ATOM 0 HD2 LYS A 55 2.750 -8.135 11.023 1.00 2.60 H new ATOM 0 HD3 LYS A 55 1.707 -7.767 9.664 1.00 2.60 H new ATOM 0 HE2 LYS A 55 0.619 -9.688 10.205 1.00 4.09 H new ATOM 0 HE3 LYS A 55 1.944 -10.502 9.397 1.00 4.09 H new ATOM 0 HZ1 LYS A 55 2.299 -11.533 11.290 1.00 4.50 H new ATOM 0 HZ2 LYS A 55 2.837 -10.065 11.954 1.00 4.50 H new ATOM 0 HZ3 LYS A 55 1.215 -10.535 12.134 1.00 4.50 H new ATOM 924 N TRP A 56 4.663 -10.987 6.772 1.00 1.56 N ATOM 925 CA TRP A 56 4.233 -12.058 5.870 1.00 1.93 C ATOM 926 C TRP A 56 5.317 -13.129 5.821 1.00 2.37 C ATOM 927 O TRP A 56 5.108 -14.282 6.209 1.00 2.83 O ATOM 928 CB TRP A 56 3.926 -11.443 4.499 1.00 1.61 C ATOM 929 CG TRP A 56 3.880 -12.321 3.292 1.00 2.00 C ATOM 930 CD1 TRP A 56 2.826 -13.085 2.966 1.00 2.32 C ATOM 931 CD2 TRP A 56 4.821 -12.452 2.178 1.00 2.23 C ATOM 932 NE1 TRP A 56 3.066 -13.714 1.768 1.00 2.63 N ATOM 933 CE2 TRP A 56 4.281 -13.371 1.233 1.00 2.61 C ATOM 934 CE3 TRP A 56 6.055 -11.864 1.841 1.00 2.32 C ATOM 935 CZ2 TRP A 56 4.942 -13.720 0.047 1.00 2.98 C ATOM 936 CZ3 TRP A 56 6.731 -12.196 0.652 1.00 2.80 C ATOM 937 CH2 TRP A 56 6.184 -13.135 -0.238 1.00 3.09 C ATOM 0 H TRP A 56 4.654 -10.063 6.340 1.00 1.56 H new ATOM 0 HA TRP A 56 3.323 -12.544 6.221 1.00 1.93 H new ATOM 0 HB2 TRP A 56 2.961 -10.942 4.575 1.00 1.61 H new ATOM 0 HB3 TRP A 56 4.673 -10.671 4.313 1.00 1.61 H new ATOM 0 HD1 TRP A 56 1.927 -13.190 3.555 1.00 2.32 H new ATOM 0 HE1 TRP A 56 2.414 -14.363 1.327 1.00 2.63 H new ATOM 0 HE3 TRP A 56 6.494 -11.140 2.512 1.00 2.32 H new ATOM 0 HZ2 TRP A 56 4.501 -14.429 -0.637 1.00 2.98 H new ATOM 0 HZ3 TRP A 56 7.676 -11.726 0.423 1.00 2.80 H new ATOM 0 HH2 TRP A 56 6.717 -13.405 -1.137 1.00 3.09 H new