USER MOD reduce.3.24.130724 H: found=0, std=0, add=462, rem=0, adj=11 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 46 LYS NZ :NH3+ -171:sc= 2.38 (180deg=1.19) USER MOD Set 1.2: A 50 GLN : amide:sc= 0.669 K(o=3.1,f=-13!) USER MOD Set 2.1: A 8 TYR OH : rot -33:sc= 1.78 USER MOD Set 2.2: A 44 GLN : amide:sc= 0.908 K(o=2.7,f=1.1) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0.151 USER MOD Single : A 11 TYR OH : rot -176:sc= 1.13 USER MOD Single : A 12 GLN : amide:sc= 0.953 K(o=0.95,f=-1) USER MOD Single : A 13 THR OG1 : rot 82:sc= 1.12 USER MOD Single : A 18 LYS NZ :NH3+ -174:sc= 1.14 (180deg=1.08) USER MOD Single : A 21 HIS : no HD1:sc= -0.114 X(o=-0.11,f=-0.16) USER MOD Single : A 23 ASN : amide:sc= -0.628 K(o=-0.63,f=-3.9!) USER MOD Single : A 25 TYR OH : rot 30:sc= 1.13 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 HIS : no HD1:sc= -0.203 X(o=-0.2,f=-0.3) USER MOD Single : A 39 SER OG : rot -33:sc= 1.12 USER MOD Single : A 41 THR OG1 : rot 170:sc= 0.26 USER MOD Single : A 51 ASN : amide:sc= -0.299 K(o=-0.3,f=-3.3!) USER MOD Single : A 54 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 55 LYS NZ :NH3+ -167:sc= 1.02 (180deg=0.824) USER MOD ----------------------------------------------------------------- ATOM 32 N TYR A 8 -0.359 5.845 9.263 1.00 1.05 N ATOM 33 CA TYR A 8 -1.386 5.258 8.416 1.00 0.96 C ATOM 34 C TYR A 8 -2.682 5.345 9.218 1.00 0.97 C ATOM 35 O TYR A 8 -2.615 5.447 10.443 1.00 1.21 O ATOM 36 CB TYR A 8 -1.059 3.787 8.113 1.00 1.05 C ATOM 37 CG TYR A 8 0.287 3.571 7.453 1.00 1.01 C ATOM 38 CD1 TYR A 8 0.411 3.708 6.060 1.00 1.50 C ATOM 39 CD2 TYR A 8 1.438 3.391 8.244 1.00 1.36 C ATOM 40 CE1 TYR A 8 1.683 3.727 5.465 1.00 1.72 C ATOM 41 CE2 TYR A 8 2.711 3.449 7.652 1.00 1.46 C ATOM 42 CZ TYR A 8 2.831 3.627 6.266 1.00 1.40 C ATOM 43 OH TYR A 8 4.054 3.898 5.730 1.00 1.79 O ATOM 0 HA TYR A 8 -1.459 5.779 7.461 1.00 0.96 H new ATOM 0 HB2 TYR A 8 -1.089 3.221 9.044 1.00 1.05 H new ATOM 0 HB3 TYR A 8 -1.837 3.380 7.467 1.00 1.05 H new ATOM 0 HD1 TYR A 8 -0.473 3.799 5.446 1.00 1.50 H new ATOM 0 HD2 TYR A 8 1.342 3.209 9.304 1.00 1.36 H new ATOM 0 HE1 TYR A 8 1.778 3.818 4.393 1.00 1.72 H new ATOM 0 HE2 TYR A 8 3.596 3.357 8.264 1.00 1.46 H new ATOM 0 HH TYR A 8 4.065 3.631 4.787 1.00 1.79 H new ATOM 53 N THR A 9 -3.839 5.283 8.556 1.00 0.99 N ATOM 54 CA THR A 9 -5.129 5.150 9.231 1.00 1.06 C ATOM 55 C THR A 9 -5.842 3.873 8.775 1.00 0.73 C ATOM 56 O THR A 9 -5.335 3.123 7.938 1.00 0.60 O ATOM 57 CB THR A 9 -5.965 6.432 9.078 1.00 1.29 C ATOM 58 OG1 THR A 9 -7.182 6.307 9.793 1.00 2.42 O ATOM 59 CG2 THR A 9 -6.274 6.772 7.619 1.00 1.25 C ATOM 0 H THR A 9 -3.907 5.324 7.539 1.00 0.99 H new ATOM 0 HA THR A 9 -4.971 5.036 10.303 1.00 1.06 H new ATOM 0 HB THR A 9 -5.364 7.245 9.485 1.00 1.29 H new ATOM 0 HG1 THR A 9 -7.707 7.128 9.691 1.00 2.42 H new ATOM 0 HG21 THR A 9 -6.866 7.686 7.576 1.00 1.25 H new ATOM 0 HG22 THR A 9 -5.341 6.918 7.074 1.00 1.25 H new ATOM 0 HG23 THR A 9 -6.835 5.955 7.166 1.00 1.25 H new ATOM 67 N ARG A 10 -7.015 3.616 9.358 1.00 0.71 N ATOM 68 CA ARG A 10 -7.737 2.360 9.224 1.00 0.64 C ATOM 69 C ARG A 10 -8.106 2.116 7.765 1.00 0.51 C ATOM 70 O ARG A 10 -7.756 1.085 7.199 1.00 0.46 O ATOM 71 CB ARG A 10 -8.961 2.355 10.144 1.00 0.76 C ATOM 72 CG ARG A 10 -9.450 0.923 10.409 1.00 0.87 C ATOM 73 CD ARG A 10 -10.520 0.462 9.408 1.00 1.69 C ATOM 74 NE ARG A 10 -10.950 -0.923 9.666 1.00 2.23 N ATOM 75 CZ ARG A 10 -11.854 -1.309 10.583 1.00 2.85 C ATOM 76 NH1 ARG A 10 -12.404 -0.405 11.400 1.00 3.33 N ATOM 77 NH2 ARG A 10 -12.201 -2.598 10.678 1.00 3.91 N ATOM 0 H ARG A 10 -7.496 4.294 9.949 1.00 0.71 H new ATOM 0 HA ARG A 10 -7.095 1.536 9.535 1.00 0.64 H new ATOM 0 HB2 ARG A 10 -8.711 2.838 11.089 1.00 0.76 H new ATOM 0 HB3 ARG A 10 -9.763 2.938 9.691 1.00 0.76 H new ATOM 0 HG2 ARG A 10 -8.601 0.241 10.366 1.00 0.87 H new ATOM 0 HG3 ARG A 10 -9.855 0.864 11.419 1.00 0.87 H new ATOM 0 HD2 ARG A 10 -11.382 1.127 9.465 1.00 1.69 H new ATOM 0 HD3 ARG A 10 -10.126 0.537 8.394 1.00 1.69 H new ATOM 0 HE ARG A 10 -10.524 -1.655 9.098 1.00 2.23 H new ATOM 0 HH11 ARG A 10 -12.138 0.577 11.327 1.00 3.33 H new ATOM 0 HH12 ARG A 10 -13.090 -0.697 12.096 1.00 3.33 H new ATOM 0 HH21 ARG A 10 -11.780 -3.287 10.055 1.00 3.91 H new ATOM 0 HH22 ARG A 10 -12.887 -2.892 11.374 1.00 3.91 H new ATOM 91 N TYR A 11 -8.812 3.079 7.168 1.00 0.51 N ATOM 92 CA TYR A 11 -9.191 3.063 5.758 1.00 0.44 C ATOM 93 C TYR A 11 -7.985 2.730 4.880 1.00 0.35 C ATOM 94 O TYR A 11 -8.025 1.809 4.066 1.00 0.35 O ATOM 95 CB TYR A 11 -9.762 4.434 5.370 1.00 0.57 C ATOM 96 CG TYR A 11 -9.750 4.717 3.877 1.00 0.69 C ATOM 97 CD1 TYR A 11 -10.376 3.832 2.978 1.00 0.74 C ATOM 98 CD2 TYR A 11 -8.995 5.795 3.376 1.00 0.91 C ATOM 99 CE1 TYR A 11 -10.222 4.010 1.591 1.00 1.00 C ATOM 100 CE2 TYR A 11 -8.859 5.984 1.991 1.00 1.14 C ATOM 101 CZ TYR A 11 -9.466 5.086 1.096 1.00 1.20 C ATOM 102 OH TYR A 11 -9.346 5.271 -0.249 1.00 1.55 O ATOM 0 H TYR A 11 -9.142 3.907 7.664 1.00 0.51 H new ATOM 0 HA TYR A 11 -9.948 2.295 5.603 1.00 0.44 H new ATOM 0 HB2 TYR A 11 -10.788 4.503 5.733 1.00 0.57 H new ATOM 0 HB3 TYR A 11 -9.191 5.210 5.880 1.00 0.57 H new ATOM 0 HD1 TYR A 11 -10.975 3.016 3.354 1.00 0.74 H new ATOM 0 HD2 TYR A 11 -8.518 6.480 4.061 1.00 0.91 H new ATOM 0 HE1 TYR A 11 -10.686 3.317 0.905 1.00 1.00 H new ATOM 0 HE2 TYR A 11 -8.288 6.819 1.614 1.00 1.14 H new ATOM 0 HH TYR A 11 -8.740 6.021 -0.423 1.00 1.55 H new ATOM 112 N GLN A 12 -6.915 3.506 5.048 1.00 0.35 N ATOM 113 CA GLN A 12 -5.713 3.358 4.270 1.00 0.30 C ATOM 114 C GLN A 12 -5.212 1.917 4.405 1.00 0.31 C ATOM 115 O GLN A 12 -5.034 1.223 3.408 1.00 0.33 O ATOM 116 CB GLN A 12 -4.697 4.395 4.765 1.00 0.38 C ATOM 117 CG GLN A 12 -5.039 5.830 4.321 1.00 0.45 C ATOM 118 CD GLN A 12 -3.880 6.800 4.550 1.00 0.62 C ATOM 119 OE1 GLN A 12 -3.056 6.579 5.434 1.00 0.91 O ATOM 120 NE2 GLN A 12 -3.799 7.862 3.747 1.00 0.58 N ATOM 0 H GLN A 12 -6.870 4.257 5.736 1.00 0.35 H new ATOM 0 HA GLN A 12 -5.885 3.539 3.209 1.00 0.30 H new ATOM 0 HB2 GLN A 12 -4.649 4.359 5.853 1.00 0.38 H new ATOM 0 HB3 GLN A 12 -3.707 4.132 4.394 1.00 0.38 H new ATOM 0 HG2 GLN A 12 -5.304 5.827 3.264 1.00 0.45 H new ATOM 0 HG3 GLN A 12 -5.915 6.178 4.868 1.00 0.45 H new ATOM 0 HE21 GLN A 12 -4.504 8.010 3.025 1.00 0.58 H new ATOM 0 HE22 GLN A 12 -3.032 8.526 3.855 1.00 0.58 H new ATOM 129 N THR A 13 -5.036 1.450 5.643 1.00 0.38 N ATOM 130 CA THR A 13 -4.589 0.092 5.926 1.00 0.44 C ATOM 131 C THR A 13 -5.503 -0.957 5.275 1.00 0.42 C ATOM 132 O THR A 13 -5.014 -1.926 4.698 1.00 0.44 O ATOM 133 CB THR A 13 -4.470 -0.103 7.446 1.00 0.55 C ATOM 134 OG1 THR A 13 -3.656 0.918 7.990 1.00 0.64 O ATOM 135 CG2 THR A 13 -3.828 -1.446 7.802 1.00 0.62 C ATOM 0 H THR A 13 -5.202 2.010 6.479 1.00 0.38 H new ATOM 0 HA THR A 13 -3.604 -0.054 5.483 1.00 0.44 H new ATOM 0 HB THR A 13 -5.480 -0.071 7.855 1.00 0.55 H new ATOM 0 HG1 THR A 13 -4.191 1.728 8.121 1.00 0.64 H new ATOM 0 HG21 THR A 13 -3.763 -1.542 8.886 1.00 0.62 H new ATOM 0 HG22 THR A 13 -4.436 -2.257 7.401 1.00 0.62 H new ATOM 0 HG23 THR A 13 -2.827 -1.496 7.373 1.00 0.62 H new ATOM 143 N LEU A 14 -6.824 -0.774 5.350 1.00 0.42 N ATOM 144 CA LEU A 14 -7.799 -1.661 4.746 1.00 0.44 C ATOM 145 C LEU A 14 -7.531 -1.759 3.244 1.00 0.41 C ATOM 146 O LEU A 14 -7.402 -2.852 2.696 1.00 0.46 O ATOM 147 CB LEU A 14 -9.199 -1.064 4.982 1.00 0.46 C ATOM 148 CG LEU A 14 -10.055 -1.722 6.068 1.00 0.70 C ATOM 149 CD1 LEU A 14 -11.387 -0.963 6.139 1.00 0.72 C ATOM 150 CD2 LEU A 14 -10.343 -3.203 5.790 1.00 1.12 C ATOM 0 H LEU A 14 -7.245 0.013 5.844 1.00 0.42 H new ATOM 0 HA LEU A 14 -7.734 -2.656 5.185 1.00 0.44 H new ATOM 0 HB2 LEU A 14 -9.081 -0.010 5.234 1.00 0.46 H new ATOM 0 HB3 LEU A 14 -9.750 -1.107 4.042 1.00 0.46 H new ATOM 0 HG LEU A 14 -9.503 -1.676 7.007 1.00 0.70 H new ATOM 0 HD11 LEU A 14 -12.020 -1.410 6.906 1.00 0.72 H new ATOM 0 HD12 LEU A 14 -11.198 0.081 6.388 1.00 0.72 H new ATOM 0 HD13 LEU A 14 -11.891 -1.021 5.174 1.00 0.72 H new ATOM 0 HD21 LEU A 14 -10.953 -3.612 6.595 1.00 1.12 H new ATOM 0 HD22 LEU A 14 -10.877 -3.299 4.845 1.00 1.12 H new ATOM 0 HD23 LEU A 14 -9.403 -3.752 5.732 1.00 1.12 H new ATOM 162 N GLU A 15 -7.470 -0.604 2.578 1.00 0.41 N ATOM 163 CA GLU A 15 -7.326 -0.538 1.133 1.00 0.46 C ATOM 164 C GLU A 15 -5.988 -1.177 0.739 1.00 0.44 C ATOM 165 O GLU A 15 -5.918 -1.998 -0.173 1.00 0.49 O ATOM 166 CB GLU A 15 -7.462 0.929 0.708 1.00 0.55 C ATOM 167 CG GLU A 15 -7.873 1.114 -0.762 1.00 0.95 C ATOM 168 CD GLU A 15 -6.799 0.712 -1.766 1.00 1.71 C ATOM 169 OE1 GLU A 15 -5.610 0.939 -1.471 1.00 3.41 O ATOM 170 OE2 GLU A 15 -7.208 0.161 -2.813 1.00 2.49 O ATOM 0 H GLU A 15 -7.520 0.309 3.031 1.00 0.41 H new ATOM 0 HA GLU A 15 -8.102 -1.099 0.612 1.00 0.46 H new ATOM 0 HB2 GLU A 15 -8.200 1.415 1.346 1.00 0.55 H new ATOM 0 HB3 GLU A 15 -6.512 1.436 0.876 1.00 0.55 H new ATOM 0 HG2 GLU A 15 -8.771 0.527 -0.953 1.00 0.95 H new ATOM 0 HG3 GLU A 15 -8.135 2.159 -0.926 1.00 0.95 H new ATOM 177 N LEU A 16 -4.943 -0.865 1.502 1.00 0.42 N ATOM 178 CA LEU A 16 -3.627 -1.436 1.355 1.00 0.43 C ATOM 179 C LEU A 16 -3.658 -2.954 1.466 1.00 0.42 C ATOM 180 O LEU A 16 -3.068 -3.633 0.629 1.00 0.46 O ATOM 181 CB LEU A 16 -2.704 -0.829 2.409 1.00 0.45 C ATOM 182 CG LEU A 16 -2.141 0.513 1.946 1.00 0.55 C ATOM 183 CD1 LEU A 16 -1.681 1.341 3.145 1.00 0.61 C ATOM 184 CD2 LEU A 16 -0.967 0.255 1.003 1.00 0.58 C ATOM 0 H LEU A 16 -5.002 -0.185 2.260 1.00 0.42 H new ATOM 0 HA LEU A 16 -3.249 -1.202 0.360 1.00 0.43 H new ATOM 0 HB2 LEU A 16 -3.252 -0.694 3.341 1.00 0.45 H new ATOM 0 HB3 LEU A 16 -1.885 -1.517 2.618 1.00 0.45 H new ATOM 0 HG LEU A 16 -2.917 1.073 1.425 1.00 0.55 H new ATOM 0 HD11 LEU A 16 -1.282 2.294 2.798 1.00 0.61 H new ATOM 0 HD12 LEU A 16 -2.527 1.521 3.809 1.00 0.61 H new ATOM 0 HD13 LEU A 16 -0.905 0.799 3.685 1.00 0.61 H new ATOM 0 HD21 LEU A 16 -0.556 1.206 0.665 1.00 0.58 H new ATOM 0 HD22 LEU A 16 -0.195 -0.308 1.528 1.00 0.58 H new ATOM 0 HD23 LEU A 16 -1.311 -0.318 0.142 1.00 0.58 H new ATOM 196 N GLU A 17 -4.313 -3.522 2.483 1.00 0.43 N ATOM 197 CA GLU A 17 -4.338 -4.965 2.604 1.00 0.52 C ATOM 198 C GLU A 17 -5.224 -5.595 1.531 1.00 0.47 C ATOM 199 O GLU A 17 -4.897 -6.658 1.013 1.00 0.51 O ATOM 200 CB GLU A 17 -4.670 -5.414 4.027 1.00 0.75 C ATOM 201 CG GLU A 17 -3.630 -6.490 4.402 1.00 1.22 C ATOM 202 CD GLU A 17 -3.914 -7.271 5.668 1.00 1.29 C ATOM 203 OE1 GLU A 17 -4.596 -6.721 6.555 1.00 1.95 O ATOM 204 OE2 GLU A 17 -3.364 -8.395 5.741 1.00 2.29 O ATOM 0 H GLU A 17 -4.817 -3.014 3.210 1.00 0.43 H new ATOM 0 HA GLU A 17 -3.332 -5.339 2.417 1.00 0.52 H new ATOM 0 HB2 GLU A 17 -4.625 -4.573 4.719 1.00 0.75 H new ATOM 0 HB3 GLU A 17 -5.681 -5.817 4.080 1.00 0.75 H new ATOM 0 HG2 GLU A 17 -3.550 -7.194 3.574 1.00 1.22 H new ATOM 0 HG3 GLU A 17 -2.658 -6.008 4.506 1.00 1.22 H new ATOM 211 N LYS A 18 -6.292 -4.911 1.120 1.00 0.46 N ATOM 212 CA LYS A 18 -7.007 -5.285 -0.097 1.00 0.50 C ATOM 213 C LYS A 18 -6.012 -5.393 -1.246 1.00 0.50 C ATOM 214 O LYS A 18 -5.966 -6.436 -1.905 1.00 0.58 O ATOM 215 CB LYS A 18 -8.190 -4.338 -0.369 1.00 0.56 C ATOM 216 CG LYS A 18 -9.066 -4.708 -1.582 1.00 0.66 C ATOM 217 CD LYS A 18 -8.487 -4.421 -2.982 1.00 2.16 C ATOM 218 CE LYS A 18 -7.865 -3.027 -3.178 1.00 3.07 C ATOM 219 NZ LYS A 18 -8.769 -1.925 -2.808 1.00 3.19 N ATOM 0 H LYS A 18 -6.677 -4.102 1.608 1.00 0.46 H new ATOM 0 HA LYS A 18 -7.466 -6.266 0.022 1.00 0.50 H new ATOM 0 HB2 LYS A 18 -8.822 -4.309 0.519 1.00 0.56 H new ATOM 0 HB3 LYS A 18 -7.801 -3.331 -0.517 1.00 0.56 H new ATOM 0 HG2 LYS A 18 -9.294 -5.772 -1.522 1.00 0.66 H new ATOM 0 HG3 LYS A 18 -10.012 -4.174 -1.491 1.00 0.66 H new ATOM 0 HD2 LYS A 18 -7.727 -5.171 -3.201 1.00 2.16 H new ATOM 0 HD3 LYS A 18 -9.282 -4.550 -3.716 1.00 2.16 H new ATOM 0 HE2 LYS A 18 -6.955 -2.956 -2.582 1.00 3.07 H new ATOM 0 HE3 LYS A 18 -7.572 -2.912 -4.222 1.00 3.07 H new ATOM 0 HZ1 LYS A 18 -8.329 -1.016 -3.058 1.00 3.19 H new ATOM 0 HZ2 LYS A 18 -9.668 -2.027 -3.320 1.00 3.19 H new ATOM 0 HZ3 LYS A 18 -8.949 -1.952 -1.784 1.00 3.19 H new ATOM 233 N GLU A 19 -5.194 -4.363 -1.491 1.00 0.52 N ATOM 234 CA GLU A 19 -4.271 -4.500 -2.606 1.00 0.63 C ATOM 235 C GLU A 19 -3.172 -5.523 -2.331 1.00 0.57 C ATOM 236 O GLU A 19 -2.741 -6.153 -3.283 1.00 0.84 O ATOM 237 CB GLU A 19 -3.832 -3.197 -3.266 1.00 1.18 C ATOM 238 CG GLU A 19 -3.094 -2.205 -2.383 1.00 1.59 C ATOM 239 CD GLU A 19 -2.254 -1.290 -3.255 1.00 2.42 C ATOM 240 OE1 GLU A 19 -2.722 -0.955 -4.373 1.00 2.63 O ATOM 241 OE2 GLU A 19 -1.127 -0.993 -2.809 1.00 3.94 O ATOM 0 H GLU A 19 -5.154 -3.487 -0.970 1.00 0.52 H new ATOM 0 HA GLU A 19 -4.857 -4.937 -3.414 1.00 0.63 H new ATOM 0 HB2 GLU A 19 -3.191 -3.443 -4.113 1.00 1.18 H new ATOM 0 HB3 GLU A 19 -4.717 -2.703 -3.668 1.00 1.18 H new ATOM 0 HG2 GLU A 19 -3.805 -1.620 -1.800 1.00 1.59 H new ATOM 0 HG3 GLU A 19 -2.459 -2.734 -1.673 1.00 1.59 H new ATOM 248 N PHE A 20 -2.785 -5.764 -1.071 1.00 0.49 N ATOM 249 CA PHE A 20 -1.915 -6.875 -0.679 1.00 0.52 C ATOM 250 C PHE A 20 -2.504 -8.207 -1.152 1.00 0.63 C ATOM 251 O PHE A 20 -1.812 -9.022 -1.759 1.00 0.74 O ATOM 252 CB PHE A 20 -1.707 -6.896 0.846 1.00 0.63 C ATOM 253 CG PHE A 20 -0.653 -7.854 1.380 1.00 0.73 C ATOM 254 CD1 PHE A 20 -0.802 -9.250 1.243 1.00 0.98 C ATOM 255 CD2 PHE A 20 0.383 -7.364 2.190 1.00 1.31 C ATOM 256 CE1 PHE A 20 0.167 -10.125 1.765 1.00 1.02 C ATOM 257 CE2 PHE A 20 1.385 -8.230 2.660 1.00 1.44 C ATOM 258 CZ PHE A 20 1.279 -9.610 2.446 1.00 1.05 C ATOM 0 H PHE A 20 -3.074 -5.182 -0.285 1.00 0.49 H new ATOM 0 HA PHE A 20 -0.945 -6.731 -1.155 1.00 0.52 H new ATOM 0 HB2 PHE A 20 -1.444 -5.888 1.167 1.00 0.63 H new ATOM 0 HB3 PHE A 20 -2.659 -7.142 1.316 1.00 0.63 H new ATOM 0 HD1 PHE A 20 -1.666 -9.650 0.734 1.00 0.98 H new ATOM 0 HD2 PHE A 20 0.410 -6.317 2.453 1.00 1.31 H new ATOM 0 HE1 PHE A 20 0.055 -11.192 1.642 1.00 1.02 H new ATOM 0 HE2 PHE A 20 2.239 -7.830 3.187 1.00 1.44 H new ATOM 0 HZ PHE A 20 2.051 -10.275 2.804 1.00 1.05 H new ATOM 268 N HIS A 21 -3.767 -8.468 -0.804 1.00 0.65 N ATOM 269 CA HIS A 21 -4.447 -9.701 -1.174 1.00 0.81 C ATOM 270 C HIS A 21 -4.475 -9.812 -2.698 1.00 0.88 C ATOM 271 O HIS A 21 -4.166 -10.853 -3.270 1.00 1.21 O ATOM 272 CB HIS A 21 -5.881 -9.712 -0.622 1.00 1.17 C ATOM 273 CG HIS A 21 -6.018 -9.460 0.860 1.00 1.57 C ATOM 274 ND1 HIS A 21 -5.062 -9.664 1.830 1.00 2.78 N ATOM 275 CD2 HIS A 21 -7.132 -8.958 1.479 1.00 2.64 C ATOM 276 CE1 HIS A 21 -5.596 -9.292 3.007 1.00 3.97 C ATOM 277 NE2 HIS A 21 -6.857 -8.860 2.845 1.00 3.90 N ATOM 0 H HIS A 21 -4.342 -7.827 -0.258 1.00 0.65 H new ATOM 0 HA HIS A 21 -3.911 -10.550 -0.749 1.00 0.81 H new ATOM 0 HB2 HIS A 21 -6.461 -8.958 -1.154 1.00 1.17 H new ATOM 0 HB3 HIS A 21 -6.330 -10.679 -0.850 1.00 1.17 H new ATOM 0 HD2 HIS A 21 -8.059 -8.686 0.996 1.00 2.64 H new ATOM 0 HE1 HIS A 21 -5.080 -9.335 3.955 1.00 3.97 H new ATOM 0 HE2 HIS A 21 -7.488 -8.527 3.574 1.00 3.90 H new ATOM 285 N PHE A 22 -4.862 -8.709 -3.339 1.00 0.79 N ATOM 286 CA PHE A 22 -5.033 -8.612 -4.778 1.00 0.88 C ATOM 287 C PHE A 22 -3.698 -8.776 -5.524 1.00 0.89 C ATOM 288 O PHE A 22 -3.654 -9.354 -6.607 1.00 1.45 O ATOM 289 CB PHE A 22 -5.699 -7.262 -5.060 1.00 0.86 C ATOM 290 CG PHE A 22 -6.318 -7.117 -6.433 1.00 0.97 C ATOM 291 CD1 PHE A 22 -7.660 -7.489 -6.639 1.00 1.54 C ATOM 292 CD2 PHE A 22 -5.573 -6.566 -7.491 1.00 1.41 C ATOM 293 CE1 PHE A 22 -8.257 -7.300 -7.897 1.00 1.93 C ATOM 294 CE2 PHE A 22 -6.171 -6.380 -8.750 1.00 1.62 C ATOM 295 CZ PHE A 22 -7.513 -6.744 -8.953 1.00 1.71 C ATOM 0 H PHE A 22 -5.070 -7.837 -2.852 1.00 0.79 H new ATOM 0 HA PHE A 22 -5.663 -9.422 -5.146 1.00 0.88 H new ATOM 0 HB2 PHE A 22 -6.474 -7.095 -4.312 1.00 0.86 H new ATOM 0 HB3 PHE A 22 -4.956 -6.475 -4.930 1.00 0.86 H new ATOM 0 HD1 PHE A 22 -8.231 -7.920 -5.830 1.00 1.54 H new ATOM 0 HD2 PHE A 22 -4.542 -6.286 -7.336 1.00 1.41 H new ATOM 0 HE1 PHE A 22 -9.288 -7.582 -8.053 1.00 1.93 H new ATOM 0 HE2 PHE A 22 -5.598 -5.957 -9.562 1.00 1.62 H new ATOM 0 HZ PHE A 22 -7.973 -6.597 -9.919 1.00 1.71 H new ATOM 305 N ASN A 23 -2.608 -8.248 -4.960 1.00 0.62 N ATOM 306 CA ASN A 23 -1.273 -8.229 -5.538 1.00 0.72 C ATOM 307 C ASN A 23 -0.227 -8.101 -4.423 1.00 0.69 C ATOM 308 O ASN A 23 -0.392 -7.337 -3.479 1.00 0.97 O ATOM 309 CB ASN A 23 -1.131 -7.041 -6.510 1.00 0.98 C ATOM 310 CG ASN A 23 0.328 -6.594 -6.548 1.00 1.31 C ATOM 311 OD1 ASN A 23 1.154 -7.186 -7.236 1.00 2.00 O ATOM 312 ND2 ASN A 23 0.694 -5.690 -5.643 1.00 1.17 N ATOM 0 H ASN A 23 -2.641 -7.802 -4.043 1.00 0.62 H new ATOM 0 HA ASN A 23 -1.114 -9.159 -6.084 1.00 0.72 H new ATOM 0 HB2 ASN A 23 -1.461 -7.331 -7.508 1.00 0.98 H new ATOM 0 HB3 ASN A 23 -1.768 -6.216 -6.191 1.00 0.98 H new ATOM 0 HD21 ASN A 23 1.682 -5.475 -5.508 1.00 1.17 H new ATOM 0 HD22 ASN A 23 -0.013 -5.212 -5.084 1.00 1.17 H new ATOM 319 N ARG A 24 0.936 -8.726 -4.597 1.00 0.69 N ATOM 320 CA ARG A 24 2.032 -8.565 -3.657 1.00 0.74 C ATOM 321 C ARG A 24 3.061 -7.490 -4.033 1.00 0.75 C ATOM 322 O ARG A 24 3.667 -6.922 -3.125 1.00 0.92 O ATOM 323 CB ARG A 24 2.701 -9.915 -3.449 1.00 0.86 C ATOM 324 CG ARG A 24 1.888 -10.734 -2.434 1.00 1.03 C ATOM 325 CD ARG A 24 2.095 -12.241 -2.538 1.00 1.38 C ATOM 326 NE ARG A 24 3.510 -12.600 -2.412 1.00 2.63 N ATOM 327 CZ ARG A 24 3.979 -13.775 -1.971 1.00 3.86 C ATOM 328 NH1 ARG A 24 3.163 -14.697 -1.443 1.00 3.87 N ATOM 329 NH2 ARG A 24 5.285 -14.003 -2.076 1.00 5.59 N ATOM 0 H ARG A 24 1.139 -9.347 -5.381 1.00 0.69 H new ATOM 0 HA ARG A 24 1.594 -8.199 -2.728 1.00 0.74 H new ATOM 0 HB2 ARG A 24 2.767 -10.451 -4.396 1.00 0.86 H new ATOM 0 HB3 ARG A 24 3.720 -9.777 -3.089 1.00 0.86 H new ATOM 0 HG2 ARG A 24 2.153 -10.411 -1.427 1.00 1.03 H new ATOM 0 HG3 ARG A 24 0.829 -10.514 -2.571 1.00 1.03 H new ATOM 0 HD2 ARG A 24 1.521 -12.743 -1.759 1.00 1.38 H new ATOM 0 HD3 ARG A 24 1.712 -12.596 -3.495 1.00 1.38 H new ATOM 0 HE ARG A 24 4.196 -11.896 -2.683 1.00 2.63 H new ATOM 0 HH11 ARG A 24 2.163 -14.511 -1.370 1.00 3.87 H new ATOM 0 HH12 ARG A 24 3.542 -15.585 -1.114 1.00 3.87 H new ATOM 0 HH21 ARG A 24 5.895 -13.294 -2.482 1.00 5.59 H new ATOM 0 HH22 ARG A 24 5.676 -14.887 -1.750 1.00 5.59 H new ATOM 343 N TYR A 25 3.315 -7.238 -5.323 1.00 0.69 N ATOM 344 CA TYR A 25 4.494 -6.508 -5.776 1.00 0.82 C ATOM 345 C TYR A 25 4.094 -5.283 -6.602 1.00 0.93 C ATOM 346 O TYR A 25 3.514 -5.411 -7.675 1.00 1.29 O ATOM 347 CB TYR A 25 5.368 -7.480 -6.571 1.00 0.94 C ATOM 348 CG TYR A 25 5.826 -8.672 -5.748 1.00 1.10 C ATOM 349 CD1 TYR A 25 6.703 -8.472 -4.667 1.00 1.37 C ATOM 350 CD2 TYR A 25 5.234 -9.935 -5.938 1.00 1.42 C ATOM 351 CE1 TYR A 25 6.945 -9.509 -3.750 1.00 1.59 C ATOM 352 CE2 TYR A 25 5.483 -10.977 -5.025 1.00 1.68 C ATOM 353 CZ TYR A 25 6.327 -10.758 -3.925 1.00 1.63 C ATOM 354 OH TYR A 25 6.440 -11.714 -2.955 1.00 1.98 O ATOM 0 H TYR A 25 2.703 -7.538 -6.081 1.00 0.69 H new ATOM 0 HA TYR A 25 5.060 -6.127 -4.926 1.00 0.82 H new ATOM 0 HB2 TYR A 25 4.811 -7.836 -7.438 1.00 0.94 H new ATOM 0 HB3 TYR A 25 6.241 -6.949 -6.949 1.00 0.94 H new ATOM 0 HD1 TYR A 25 7.193 -7.518 -4.541 1.00 1.37 H new ATOM 0 HD2 TYR A 25 4.587 -10.105 -6.786 1.00 1.42 H new ATOM 0 HE1 TYR A 25 7.606 -9.346 -2.911 1.00 1.59 H new ATOM 0 HE2 TYR A 25 5.025 -11.944 -5.171 1.00 1.68 H new ATOM 0 HH TYR A 25 6.529 -11.283 -2.080 1.00 1.98 H new ATOM 364 N LEU A 26 4.380 -4.083 -6.089 1.00 0.98 N ATOM 365 CA LEU A 26 3.834 -2.856 -6.641 1.00 1.04 C ATOM 366 C LEU A 26 4.638 -2.329 -7.819 1.00 1.02 C ATOM 367 O LEU A 26 5.762 -1.857 -7.649 1.00 1.27 O ATOM 368 CB LEU A 26 3.806 -1.747 -5.585 1.00 1.21 C ATOM 369 CG LEU A 26 2.718 -1.927 -4.529 1.00 1.38 C ATOM 370 CD1 LEU A 26 2.758 -0.718 -3.598 1.00 1.61 C ATOM 371 CD2 LEU A 26 1.311 -2.020 -5.121 1.00 1.35 C ATOM 0 H LEU A 26 4.993 -3.943 -5.286 1.00 0.98 H new ATOM 0 HA LEU A 26 2.829 -3.112 -6.975 1.00 1.04 H new ATOM 0 HB2 LEU A 26 4.776 -1.705 -5.090 1.00 1.21 H new ATOM 0 HB3 LEU A 26 3.661 -0.788 -6.083 1.00 1.21 H new ATOM 0 HG LEU A 26 2.918 -2.865 -4.011 1.00 1.38 H new ATOM 0 HD11 LEU A 26 1.989 -0.822 -2.833 1.00 1.61 H new ATOM 0 HD12 LEU A 26 3.737 -0.657 -3.122 1.00 1.61 H new ATOM 0 HD13 LEU A 26 2.577 0.190 -4.173 1.00 1.61 H new ATOM 0 HD21 LEU A 26 0.586 -2.147 -4.317 1.00 1.35 H new ATOM 0 HD22 LEU A 26 1.087 -1.106 -5.671 1.00 1.35 H new ATOM 0 HD23 LEU A 26 1.256 -2.873 -5.797 1.00 1.35 H new ATOM 383 N THR A 27 4.005 -2.297 -8.990 1.00 0.95 N ATOM 384 CA THR A 27 4.465 -1.417 -10.049 1.00 1.05 C ATOM 385 C THR A 27 4.186 0.008 -9.563 1.00 1.18 C ATOM 386 O THR A 27 3.157 0.265 -8.928 1.00 1.97 O ATOM 387 CB THR A 27 3.798 -1.732 -11.402 1.00 1.29 C ATOM 388 OG1 THR A 27 4.030 -0.656 -12.293 1.00 2.23 O ATOM 389 CG2 THR A 27 2.287 -1.978 -11.328 1.00 1.45 C ATOM 0 H THR A 27 3.187 -2.861 -9.222 1.00 0.95 H new ATOM 0 HA THR A 27 5.529 -1.554 -10.242 1.00 1.05 H new ATOM 0 HB THR A 27 4.249 -2.663 -11.746 1.00 1.29 H new ATOM 0 HG1 THR A 27 3.610 -0.850 -13.157 1.00 2.23 H new ATOM 0 HG21 THR A 27 1.904 -2.192 -12.326 1.00 1.45 H new ATOM 0 HG22 THR A 27 2.088 -2.827 -10.673 1.00 1.45 H new ATOM 0 HG23 THR A 27 1.793 -1.091 -10.932 1.00 1.45 H new ATOM 397 N ARG A 28 5.099 0.942 -9.837 1.00 1.20 N ATOM 398 CA ARG A 28 4.954 2.316 -9.390 1.00 1.44 C ATOM 399 C ARG A 28 3.625 2.914 -9.858 1.00 1.05 C ATOM 400 O ARG A 28 3.064 3.769 -9.183 1.00 1.05 O ATOM 401 CB ARG A 28 6.185 3.138 -9.792 1.00 2.15 C ATOM 402 CG ARG A 28 6.317 3.441 -11.293 1.00 1.66 C ATOM 403 CD ARG A 28 5.723 4.811 -11.654 1.00 2.74 C ATOM 404 NE ARG A 28 5.975 5.146 -13.066 1.00 3.42 N ATOM 405 CZ ARG A 28 5.755 6.351 -13.619 1.00 4.55 C ATOM 406 NH1 ARG A 28 5.217 7.331 -12.884 1.00 5.17 N ATOM 407 NH2 ARG A 28 6.073 6.570 -14.900 1.00 5.67 N ATOM 0 H ARG A 28 5.950 0.763 -10.370 1.00 1.20 H new ATOM 0 HA ARG A 28 4.912 2.340 -8.301 1.00 1.44 H new ATOM 0 HB2 ARG A 28 6.162 4.083 -9.249 1.00 2.15 H new ATOM 0 HB3 ARG A 28 7.078 2.605 -9.467 1.00 2.15 H new ATOM 0 HG2 ARG A 28 7.369 3.415 -11.578 1.00 1.66 H new ATOM 0 HG3 ARG A 28 5.812 2.664 -11.866 1.00 1.66 H new ATOM 0 HD2 ARG A 28 4.650 4.806 -11.465 1.00 2.74 H new ATOM 0 HD3 ARG A 28 6.156 5.578 -11.013 1.00 2.74 H new ATOM 0 HE ARG A 28 6.343 4.410 -13.668 1.00 3.42 H new ATOM 0 HH11 ARG A 28 4.975 7.162 -11.908 1.00 5.17 H new ATOM 0 HH12 ARG A 28 5.049 8.247 -13.300 1.00 5.17 H new ATOM 0 HH21 ARG A 28 6.483 5.822 -15.459 1.00 5.67 H new ATOM 0 HH22 ARG A 28 5.905 7.485 -15.318 1.00 5.67 H new ATOM 421 N ARG A 29 3.081 2.446 -10.988 1.00 0.94 N ATOM 422 CA ARG A 29 1.781 2.916 -11.438 1.00 0.86 C ATOM 423 C ARG A 29 0.677 2.530 -10.454 1.00 0.81 C ATOM 424 O ARG A 29 -0.202 3.351 -10.186 1.00 0.91 O ATOM 425 CB ARG A 29 1.481 2.421 -12.863 1.00 1.04 C ATOM 426 CG ARG A 29 0.075 2.803 -13.364 1.00 1.47 C ATOM 427 CD ARG A 29 -0.141 4.320 -13.502 1.00 1.68 C ATOM 428 NE ARG A 29 -1.566 4.646 -13.699 1.00 2.02 N ATOM 429 CZ ARG A 29 -2.454 4.866 -12.711 1.00 2.89 C ATOM 430 NH1 ARG A 29 -2.081 4.743 -11.435 1.00 3.92 N ATOM 431 NH2 ARG A 29 -3.716 5.204 -13.001 1.00 3.58 N ATOM 0 H ARG A 29 3.519 1.753 -11.594 1.00 0.94 H new ATOM 0 HA ARG A 29 1.809 4.005 -11.471 1.00 0.86 H new ATOM 0 HB2 ARG A 29 2.225 2.831 -13.546 1.00 1.04 H new ATOM 0 HB3 ARG A 29 1.586 1.336 -12.892 1.00 1.04 H new ATOM 0 HG2 ARG A 29 -0.097 2.331 -14.331 1.00 1.47 H new ATOM 0 HG3 ARG A 29 -0.668 2.400 -12.676 1.00 1.47 H new ATOM 0 HD2 ARG A 29 0.229 4.824 -12.609 1.00 1.68 H new ATOM 0 HD3 ARG A 29 0.440 4.696 -14.344 1.00 1.68 H new ATOM 0 HE ARG A 29 -1.905 4.710 -14.659 1.00 2.02 H new ATOM 0 HH11 ARG A 29 -1.122 4.482 -11.207 1.00 3.92 H new ATOM 0 HH12 ARG A 29 -2.755 4.910 -10.688 1.00 3.92 H new ATOM 0 HH21 ARG A 29 -4.009 5.296 -13.974 1.00 3.58 H new ATOM 0 HH22 ARG A 29 -4.385 5.370 -12.249 1.00 3.58 H new ATOM 445 N ARG A 30 0.704 1.302 -9.925 1.00 0.90 N ATOM 446 CA ARG A 30 -0.257 0.876 -8.926 1.00 0.90 C ATOM 447 C ARG A 30 -0.066 1.786 -7.719 1.00 0.72 C ATOM 448 O ARG A 30 -0.995 2.479 -7.323 1.00 0.61 O ATOM 449 CB ARG A 30 -0.039 -0.610 -8.597 1.00 1.17 C ATOM 450 CG ARG A 30 -0.947 -1.139 -7.481 1.00 1.73 C ATOM 451 CD ARG A 30 -2.413 -1.317 -7.894 1.00 1.59 C ATOM 452 NE ARG A 30 -3.317 -0.580 -6.988 1.00 1.14 N ATOM 453 CZ ARG A 30 -4.304 0.244 -7.377 1.00 1.45 C ATOM 454 NH1 ARG A 30 -4.638 0.355 -8.664 1.00 2.42 N ATOM 455 NH2 ARG A 30 -4.977 0.998 -6.507 1.00 2.31 N ATOM 0 H ARG A 30 1.388 0.589 -10.180 1.00 0.90 H new ATOM 0 HA ARG A 30 -1.286 0.959 -9.277 1.00 0.90 H new ATOM 0 HB2 ARG A 30 -0.206 -1.200 -9.498 1.00 1.17 H new ATOM 0 HB3 ARG A 30 1.001 -0.759 -8.307 1.00 1.17 H new ATOM 0 HG2 ARG A 30 -0.559 -2.098 -7.137 1.00 1.73 H new ATOM 0 HG3 ARG A 30 -0.900 -0.454 -6.635 1.00 1.73 H new ATOM 0 HD2 ARG A 30 -2.551 -0.964 -8.916 1.00 1.59 H new ATOM 0 HD3 ARG A 30 -2.670 -2.376 -7.885 1.00 1.59 H new ATOM 0 HE ARG A 30 -3.181 -0.707 -5.985 1.00 1.14 H new ATOM 0 HH11 ARG A 30 -4.141 -0.190 -9.369 1.00 2.42 H new ATOM 0 HH12 ARG A 30 -5.390 0.985 -8.943 1.00 2.42 H new ATOM 0 HH21 ARG A 30 -4.747 0.959 -5.514 1.00 2.31 H new ATOM 0 HH22 ARG A 30 -5.721 1.614 -6.835 1.00 2.31 H new ATOM 469 N ARG A 31 1.162 1.832 -7.197 1.00 0.83 N ATOM 470 CA ARG A 31 1.527 2.631 -6.030 1.00 0.89 C ATOM 471 C ARG A 31 1.017 4.067 -6.162 1.00 0.76 C ATOM 472 O ARG A 31 0.493 4.625 -5.204 1.00 0.85 O ATOM 473 CB ARG A 31 3.051 2.641 -5.922 1.00 1.07 C ATOM 474 CG ARG A 31 3.422 3.155 -4.539 1.00 1.63 C ATOM 475 CD ARG A 31 4.604 2.398 -3.957 1.00 1.08 C ATOM 476 NE ARG A 31 5.861 3.063 -4.313 1.00 1.91 N ATOM 477 CZ ARG A 31 6.720 2.727 -5.285 1.00 2.69 C ATOM 478 NH1 ARG A 31 6.624 1.553 -5.924 1.00 3.64 N ATOM 479 NH2 ARG A 31 7.680 3.596 -5.599 1.00 3.60 N ATOM 0 H ARG A 31 1.944 1.304 -7.583 1.00 0.83 H new ATOM 0 HA ARG A 31 1.074 2.195 -5.139 1.00 0.89 H new ATOM 0 HB2 ARG A 31 3.450 1.638 -6.075 1.00 1.07 H new ATOM 0 HB3 ARG A 31 3.483 3.278 -6.694 1.00 1.07 H new ATOM 0 HG2 ARG A 31 3.663 4.216 -4.598 1.00 1.63 H new ATOM 0 HG3 ARG A 31 2.565 3.059 -3.873 1.00 1.63 H new ATOM 0 HD2 ARG A 31 4.510 2.341 -2.873 1.00 1.08 H new ATOM 0 HD3 ARG A 31 4.608 1.374 -4.331 1.00 1.08 H new ATOM 0 HE ARG A 31 6.112 3.879 -3.754 1.00 1.91 H new ATOM 0 HH11 ARG A 31 5.886 0.895 -5.673 1.00 3.64 H new ATOM 0 HH12 ARG A 31 7.289 1.318 -6.661 1.00 3.64 H new ATOM 0 HH21 ARG A 31 7.744 4.486 -5.104 1.00 3.60 H new ATOM 0 HH22 ARG A 31 8.351 3.372 -6.334 1.00 3.60 H new ATOM 493 N ILE A 32 1.160 4.665 -7.344 1.00 0.67 N ATOM 494 CA ILE A 32 0.625 5.987 -7.613 1.00 0.66 C ATOM 495 C ILE A 32 -0.895 6.000 -7.459 1.00 0.67 C ATOM 496 O ILE A 32 -1.429 6.847 -6.750 1.00 0.73 O ATOM 497 CB ILE A 32 1.102 6.480 -8.991 1.00 0.74 C ATOM 498 CG1 ILE A 32 2.539 7.026 -8.904 1.00 0.80 C ATOM 499 CG2 ILE A 32 0.152 7.519 -9.598 1.00 0.93 C ATOM 500 CD1 ILE A 32 2.666 8.349 -8.135 1.00 0.93 C ATOM 0 H ILE A 32 1.648 4.244 -8.135 1.00 0.67 H new ATOM 0 HA ILE A 32 1.008 6.692 -6.875 1.00 0.66 H new ATOM 0 HB ILE A 32 1.097 5.621 -9.662 1.00 0.74 H new ATOM 0 HG12 ILE A 32 3.171 6.278 -8.425 1.00 0.80 H new ATOM 0 HG13 ILE A 32 2.923 7.168 -9.914 1.00 0.80 H new ATOM 0 HG21 ILE A 32 0.532 7.836 -10.569 1.00 0.93 H new ATOM 0 HG22 ILE A 32 -0.838 7.079 -9.721 1.00 0.93 H new ATOM 0 HG23 ILE A 32 0.085 8.382 -8.936 1.00 0.93 H new ATOM 0 HD11 ILE A 32 3.710 8.663 -8.121 1.00 0.93 H new ATOM 0 HD12 ILE A 32 2.063 9.114 -8.625 1.00 0.93 H new ATOM 0 HD13 ILE A 32 2.315 8.211 -7.112 1.00 0.93 H new ATOM 512 N GLU A 33 -1.611 5.079 -8.110 1.00 0.67 N ATOM 513 CA GLU A 33 -3.036 4.938 -7.937 1.00 0.71 C ATOM 514 C GLU A 33 -3.441 4.879 -6.468 1.00 0.62 C ATOM 515 O GLU A 33 -4.306 5.633 -6.026 1.00 0.60 O ATOM 516 CB GLU A 33 -3.426 3.626 -8.631 1.00 0.90 C ATOM 517 CG GLU A 33 -4.481 3.831 -9.703 1.00 1.64 C ATOM 518 CD GLU A 33 -5.891 3.500 -9.222 1.00 3.14 C ATOM 519 OE1 GLU A 33 -6.018 2.543 -8.418 1.00 4.70 O ATOM 520 OE2 GLU A 33 -6.809 4.187 -9.708 1.00 3.52 O ATOM 0 H GLU A 33 -1.206 4.415 -8.770 1.00 0.67 H new ATOM 0 HA GLU A 33 -3.545 5.803 -8.362 1.00 0.71 H new ATOM 0 HB2 GLU A 33 -2.539 3.177 -9.079 1.00 0.90 H new ATOM 0 HB3 GLU A 33 -3.799 2.922 -7.888 1.00 0.90 H new ATOM 0 HG2 GLU A 33 -4.452 4.867 -10.040 1.00 1.64 H new ATOM 0 HG3 GLU A 33 -4.241 3.208 -10.565 1.00 1.64 H new ATOM 527 N ILE A 34 -2.835 3.973 -5.704 1.00 0.65 N ATOM 528 CA ILE A 34 -3.217 3.782 -4.335 1.00 0.70 C ATOM 529 C ILE A 34 -2.790 5.021 -3.530 1.00 0.61 C ATOM 530 O ILE A 34 -3.543 5.484 -2.677 1.00 0.62 O ATOM 531 CB ILE A 34 -2.762 2.376 -3.896 1.00 0.79 C ATOM 532 CG1 ILE A 34 -2.556 2.218 -2.416 1.00 0.81 C ATOM 533 CG2 ILE A 34 -1.555 1.804 -4.617 1.00 0.86 C ATOM 534 CD1 ILE A 34 -1.171 2.501 -1.886 1.00 2.05 C ATOM 0 H ILE A 34 -2.079 3.367 -6.023 1.00 0.65 H new ATOM 0 HA ILE A 34 -4.290 3.748 -4.148 1.00 0.70 H new ATOM 0 HB ILE A 34 -3.629 1.791 -4.202 1.00 0.79 H new ATOM 0 HG12 ILE A 34 -3.257 2.877 -1.904 1.00 0.81 H new ATOM 0 HG13 ILE A 34 -2.822 1.197 -2.143 1.00 0.81 H new ATOM 0 HG21 ILE A 34 -1.331 0.813 -4.222 1.00 0.86 H new ATOM 0 HG22 ILE A 34 -1.769 1.730 -5.683 1.00 0.86 H new ATOM 0 HG23 ILE A 34 -0.696 2.458 -4.464 1.00 0.86 H new ATOM 0 HD11 ILE A 34 -1.157 2.351 -0.807 1.00 2.05 H new ATOM 0 HD12 ILE A 34 -0.456 1.825 -2.356 1.00 2.05 H new ATOM 0 HD13 ILE A 34 -0.898 3.532 -2.112 1.00 2.05 H new ATOM 546 N ALA A 35 -1.671 5.671 -3.871 1.00 0.60 N ATOM 547 CA ALA A 35 -1.364 6.985 -3.322 1.00 0.67 C ATOM 548 C ALA A 35 -2.474 7.989 -3.629 1.00 0.71 C ATOM 549 O ALA A 35 -2.842 8.749 -2.749 1.00 0.82 O ATOM 550 CB ALA A 35 0.005 7.495 -3.785 1.00 0.77 C ATOM 0 H ALA A 35 -0.972 5.308 -4.519 1.00 0.60 H new ATOM 0 HA ALA A 35 -1.310 6.877 -2.239 1.00 0.67 H new ATOM 0 HB1 ALA A 35 0.193 8.477 -3.352 1.00 0.77 H new ATOM 0 HB2 ALA A 35 0.781 6.801 -3.461 1.00 0.77 H new ATOM 0 HB3 ALA A 35 0.017 7.570 -4.872 1.00 0.77 H new ATOM 556 N HIS A 36 -3.054 8.005 -4.827 1.00 0.71 N ATOM 557 CA HIS A 36 -4.169 8.907 -5.104 1.00 0.75 C ATOM 558 C HIS A 36 -5.379 8.554 -4.239 1.00 0.74 C ATOM 559 O HIS A 36 -5.982 9.433 -3.627 1.00 0.85 O ATOM 560 CB HIS A 36 -4.508 8.917 -6.599 1.00 0.78 C ATOM 561 CG HIS A 36 -3.390 9.444 -7.463 1.00 0.80 C ATOM 562 ND1 HIS A 36 -3.419 9.572 -8.832 1.00 0.96 N ATOM 563 CD2 HIS A 36 -2.203 9.967 -7.022 1.00 0.80 C ATOM 564 CE1 HIS A 36 -2.269 10.159 -9.206 1.00 0.94 C ATOM 565 NE2 HIS A 36 -1.495 10.420 -8.140 1.00 0.88 N ATOM 0 H HIS A 36 -2.776 7.414 -5.610 1.00 0.71 H new ATOM 0 HA HIS A 36 -3.869 9.921 -4.839 1.00 0.75 H new ATOM 0 HB2 HIS A 36 -4.754 7.903 -6.915 1.00 0.78 H new ATOM 0 HB3 HIS A 36 -5.398 9.526 -6.758 1.00 0.78 H new ATOM 0 HD2 HIS A 36 -1.873 10.020 -5.995 1.00 0.80 H new ATOM 0 HE1 HIS A 36 -2.003 10.390 -10.227 1.00 0.94 H new ATOM 0 HE2 HIS A 36 -0.575 10.860 -8.145 1.00 0.88 H new ATOM 573 N ALA A 37 -5.725 7.269 -4.170 1.00 0.68 N ATOM 574 CA ALA A 37 -6.869 6.813 -3.393 1.00 0.76 C ATOM 575 C ALA A 37 -6.707 7.092 -1.892 1.00 0.74 C ATOM 576 O ALA A 37 -7.704 7.293 -1.197 1.00 0.76 O ATOM 577 CB ALA A 37 -7.111 5.326 -3.661 1.00 0.85 C ATOM 0 H ALA A 37 -5.222 6.522 -4.649 1.00 0.68 H new ATOM 0 HA ALA A 37 -7.742 7.381 -3.713 1.00 0.76 H new ATOM 0 HB1 ALA A 37 -7.967 4.986 -3.079 1.00 0.85 H new ATOM 0 HB2 ALA A 37 -7.311 5.175 -4.722 1.00 0.85 H new ATOM 0 HB3 ALA A 37 -6.228 4.756 -3.373 1.00 0.85 H new ATOM 583 N LEU A 38 -5.477 7.037 -1.366 1.00 0.72 N ATOM 584 CA LEU A 38 -5.225 7.097 0.073 1.00 0.60 C ATOM 585 C LEU A 38 -4.714 8.460 0.517 1.00 0.60 C ATOM 586 O LEU A 38 -5.077 8.959 1.580 1.00 0.74 O ATOM 587 CB LEU A 38 -4.242 6.014 0.479 1.00 0.53 C ATOM 588 CG LEU A 38 -4.928 4.662 0.681 1.00 1.24 C ATOM 589 CD1 LEU A 38 -5.730 4.154 -0.516 1.00 2.98 C ATOM 590 CD2 LEU A 38 -3.913 3.607 1.110 1.00 1.68 C ATOM 0 H LEU A 38 -4.631 6.950 -1.929 1.00 0.72 H new ATOM 0 HA LEU A 38 -6.179 6.931 0.573 1.00 0.60 H new ATOM 0 HB2 LEU A 38 -3.472 5.919 -0.286 1.00 0.53 H new ATOM 0 HB3 LEU A 38 -3.741 6.307 1.401 1.00 0.53 H new ATOM 0 HG LEU A 38 -5.660 4.836 1.470 1.00 1.24 H new ATOM 0 HD11 LEU A 38 -6.176 3.190 -0.272 1.00 2.98 H new ATOM 0 HD12 LEU A 38 -6.518 4.868 -0.756 1.00 2.98 H new ATOM 0 HD13 LEU A 38 -5.069 4.041 -1.375 1.00 2.98 H new ATOM 0 HD21 LEU A 38 -4.418 2.651 1.249 1.00 1.68 H new ATOM 0 HD22 LEU A 38 -3.148 3.504 0.341 1.00 1.68 H new ATOM 0 HD23 LEU A 38 -3.447 3.911 2.047 1.00 1.68 H new ATOM 602 N SER A 39 -3.807 9.004 -0.281 1.00 0.62 N ATOM 603 CA SER A 39 -2.947 10.149 -0.054 1.00 0.75 C ATOM 604 C SER A 39 -1.801 9.909 0.924 1.00 0.82 C ATOM 605 O SER A 39 -1.324 10.820 1.597 1.00 1.40 O ATOM 606 CB SER A 39 -3.707 11.473 0.008 1.00 0.98 C ATOM 607 OG SER A 39 -4.464 11.603 1.196 1.00 1.62 O ATOM 0 H SER A 39 -3.640 8.607 -1.205 1.00 0.62 H new ATOM 0 HA SER A 39 -2.360 10.288 -0.962 1.00 0.75 H new ATOM 0 HB2 SER A 39 -2.999 12.299 -0.061 1.00 0.98 H new ATOM 0 HB3 SER A 39 -4.371 11.549 -0.853 1.00 0.98 H new ATOM 0 HG SER A 39 -4.788 10.721 1.475 1.00 1.62 H new ATOM 613 N LEU A 40 -1.282 8.677 0.909 1.00 0.76 N ATOM 614 CA LEU A 40 0.059 8.402 1.406 1.00 0.87 C ATOM 615 C LEU A 40 1.096 8.901 0.388 1.00 0.80 C ATOM 616 O LEU A 40 0.756 9.287 -0.728 1.00 0.94 O ATOM 617 CB LEU A 40 0.212 6.900 1.627 1.00 0.92 C ATOM 618 CG LEU A 40 -0.587 6.406 2.833 1.00 1.18 C ATOM 619 CD1 LEU A 40 -0.769 4.894 2.718 1.00 1.47 C ATOM 620 CD2 LEU A 40 0.131 6.760 4.140 1.00 1.46 C ATOM 0 H LEU A 40 -1.776 7.857 0.556 1.00 0.76 H new ATOM 0 HA LEU A 40 0.219 8.920 2.351 1.00 0.87 H new ATOM 0 HB2 LEU A 40 -0.117 6.368 0.734 1.00 0.92 H new ATOM 0 HB3 LEU A 40 1.266 6.662 1.770 1.00 0.92 H new ATOM 0 HG LEU A 40 -1.562 6.893 2.846 1.00 1.18 H new ATOM 0 HD11 LEU A 40 -1.338 4.530 3.573 1.00 1.47 H new ATOM 0 HD12 LEU A 40 -1.307 4.661 1.799 1.00 1.47 H new ATOM 0 HD13 LEU A 40 0.208 4.410 2.699 1.00 1.47 H new ATOM 0 HD21 LEU A 40 -0.454 6.400 4.986 1.00 1.46 H new ATOM 0 HD22 LEU A 40 1.115 6.291 4.153 1.00 1.46 H new ATOM 0 HD23 LEU A 40 0.244 7.842 4.212 1.00 1.46 H new ATOM 632 N THR A 41 2.377 8.886 0.768 1.00 0.86 N ATOM 633 CA THR A 41 3.425 9.650 0.099 1.00 0.83 C ATOM 634 C THR A 41 4.140 8.894 -1.020 1.00 0.95 C ATOM 635 O THR A 41 5.216 9.321 -1.440 1.00 1.43 O ATOM 636 CB THR A 41 4.451 10.112 1.146 1.00 1.40 C ATOM 637 OG1 THR A 41 5.191 9.001 1.622 1.00 2.80 O ATOM 638 CG2 THR A 41 3.793 10.808 2.345 1.00 1.09 C ATOM 0 H THR A 41 2.715 8.336 1.558 1.00 0.86 H new ATOM 0 HA THR A 41 2.933 10.496 -0.381 1.00 0.83 H new ATOM 0 HB THR A 41 5.104 10.830 0.650 1.00 1.40 H new ATOM 0 HG1 THR A 41 5.945 9.317 2.163 1.00 2.80 H new ATOM 0 HG21 THR A 41 4.562 11.114 3.055 1.00 1.09 H new ATOM 0 HG22 THR A 41 3.246 11.686 2.001 1.00 1.09 H new ATOM 0 HG23 THR A 41 3.103 10.119 2.832 1.00 1.09 H new ATOM 646 N GLU A 42 3.595 7.761 -1.473 1.00 0.82 N ATOM 647 CA GLU A 42 4.215 6.877 -2.464 1.00 0.98 C ATOM 648 C GLU A 42 5.354 6.096 -1.785 1.00 1.01 C ATOM 649 O GLU A 42 5.291 4.876 -1.611 1.00 0.94 O ATOM 650 CB GLU A 42 4.652 7.683 -3.712 1.00 1.23 C ATOM 651 CG GLU A 42 4.539 6.952 -5.059 1.00 1.94 C ATOM 652 CD GLU A 42 5.633 5.931 -5.334 1.00 2.37 C ATOM 653 OE1 GLU A 42 6.459 5.649 -4.434 1.00 2.64 O ATOM 654 OE2 GLU A 42 5.631 5.362 -6.443 1.00 3.67 O ATOM 0 H GLU A 42 2.687 7.425 -1.152 1.00 0.82 H new ATOM 0 HA GLU A 42 3.501 6.142 -2.835 1.00 0.98 H new ATOM 0 HB2 GLU A 42 4.051 8.591 -3.762 1.00 1.23 H new ATOM 0 HB3 GLU A 42 5.688 7.993 -3.575 1.00 1.23 H new ATOM 0 HG2 GLU A 42 3.574 6.447 -5.101 1.00 1.94 H new ATOM 0 HG3 GLU A 42 4.546 7.693 -5.858 1.00 1.94 H new ATOM 661 N ARG A 43 6.353 6.831 -1.292 1.00 1.11 N ATOM 662 CA ARG A 43 7.421 6.325 -0.448 1.00 1.14 C ATOM 663 C ARG A 43 6.830 5.528 0.720 1.00 1.00 C ATOM 664 O ARG A 43 7.172 4.361 0.918 1.00 1.00 O ATOM 665 CB ARG A 43 8.306 7.476 0.043 1.00 1.30 C ATOM 666 CG ARG A 43 8.802 8.442 -1.049 1.00 3.14 C ATOM 667 CD ARG A 43 9.724 7.783 -2.085 1.00 4.57 C ATOM 668 NE ARG A 43 10.993 7.324 -1.491 1.00 5.14 N ATOM 669 CZ ARG A 43 12.055 8.106 -1.223 1.00 5.49 C ATOM 670 NH1 ARG A 43 11.994 9.422 -1.453 1.00 5.21 N ATOM 671 NH2 ARG A 43 13.173 7.568 -0.721 1.00 6.68 N ATOM 0 H ARG A 43 6.437 7.830 -1.480 1.00 1.11 H new ATOM 0 HA ARG A 43 8.052 5.653 -1.030 1.00 1.14 H new ATOM 0 HB2 ARG A 43 7.749 8.049 0.785 1.00 1.30 H new ATOM 0 HB3 ARG A 43 9.173 7.054 0.551 1.00 1.30 H new ATOM 0 HG2 ARG A 43 7.940 8.869 -1.562 1.00 3.14 H new ATOM 0 HG3 ARG A 43 9.333 9.268 -0.577 1.00 3.14 H new ATOM 0 HD2 ARG A 43 9.210 6.936 -2.539 1.00 4.57 H new ATOM 0 HD3 ARG A 43 9.935 8.493 -2.884 1.00 4.57 H new ATOM 0 HE ARG A 43 11.073 6.333 -1.265 1.00 5.14 H new ATOM 0 HH11 ARG A 43 11.142 9.834 -1.832 1.00 5.21 H new ATOM 0 HH12 ARG A 43 12.800 10.013 -1.249 1.00 5.21 H new ATOM 0 HH21 ARG A 43 13.220 6.565 -0.541 1.00 6.68 H new ATOM 0 HH22 ARG A 43 13.978 8.161 -0.518 1.00 6.68 H new ATOM 685 N GLN A 44 5.911 6.140 1.478 1.00 0.89 N ATOM 686 CA GLN A 44 5.288 5.503 2.617 1.00 0.86 C ATOM 687 C GLN A 44 4.575 4.203 2.236 1.00 0.62 C ATOM 688 O GLN A 44 4.474 3.307 3.068 1.00 0.50 O ATOM 689 CB GLN A 44 4.292 6.473 3.249 1.00 0.88 C ATOM 690 CG GLN A 44 4.897 7.287 4.405 1.00 1.61 C ATOM 691 CD GLN A 44 3.826 7.627 5.428 1.00 1.09 C ATOM 692 OE1 GLN A 44 3.327 8.749 5.491 1.00 2.53 O ATOM 693 NE2 GLN A 44 3.467 6.637 6.234 1.00 1.75 N ATOM 0 H GLN A 44 5.587 7.092 1.308 1.00 0.89 H new ATOM 0 HA GLN A 44 6.073 5.244 3.328 1.00 0.86 H new ATOM 0 HB2 GLN A 44 3.924 7.157 2.484 1.00 0.88 H new ATOM 0 HB3 GLN A 44 3.432 5.914 3.617 1.00 0.88 H new ATOM 0 HG2 GLN A 44 5.696 6.718 4.880 1.00 1.61 H new ATOM 0 HG3 GLN A 44 5.344 8.203 4.019 1.00 1.61 H new ATOM 0 HE21 GLN A 44 3.908 5.722 6.146 1.00 1.75 H new ATOM 0 HE22 GLN A 44 2.749 6.791 6.942 1.00 1.75 H new ATOM 702 N ILE A 45 4.050 4.104 1.016 1.00 0.60 N ATOM 703 CA ILE A 45 3.359 2.913 0.537 1.00 0.46 C ATOM 704 C ILE A 45 4.384 1.810 0.285 1.00 0.46 C ATOM 705 O ILE A 45 4.195 0.671 0.710 1.00 0.42 O ATOM 706 CB ILE A 45 2.530 3.271 -0.706 1.00 0.47 C ATOM 707 CG1 ILE A 45 1.391 4.199 -0.267 1.00 0.62 C ATOM 708 CG2 ILE A 45 1.949 2.043 -1.422 1.00 0.47 C ATOM 709 CD1 ILE A 45 0.893 5.079 -1.412 1.00 1.65 C ATOM 0 H ILE A 45 4.094 4.856 0.328 1.00 0.60 H new ATOM 0 HA ILE A 45 2.659 2.535 1.282 1.00 0.46 H new ATOM 0 HB ILE A 45 3.192 3.758 -1.422 1.00 0.47 H new ATOM 0 HG12 ILE A 45 0.564 3.601 0.116 1.00 0.62 H new ATOM 0 HG13 ILE A 45 1.734 4.831 0.552 1.00 0.62 H new ATOM 0 HG21 ILE A 45 1.375 2.366 -2.291 1.00 0.47 H new ATOM 0 HG22 ILE A 45 2.761 1.392 -1.745 1.00 0.47 H new ATOM 0 HG23 ILE A 45 1.298 1.498 -0.739 1.00 0.47 H new ATOM 0 HD11 ILE A 45 0.087 5.719 -1.055 1.00 1.65 H new ATOM 0 HD12 ILE A 45 1.712 5.698 -1.778 1.00 1.65 H new ATOM 0 HD13 ILE A 45 0.524 4.449 -2.221 1.00 1.65 H new ATOM 721 N LYS A 46 5.500 2.144 -0.368 1.00 0.57 N ATOM 722 CA LYS A 46 6.599 1.201 -0.548 1.00 0.66 C ATOM 723 C LYS A 46 7.087 0.699 0.821 1.00 0.62 C ATOM 724 O LYS A 46 7.383 -0.488 1.000 1.00 0.67 O ATOM 725 CB LYS A 46 7.721 1.871 -1.364 1.00 0.91 C ATOM 726 CG LYS A 46 8.422 0.931 -2.363 1.00 1.81 C ATOM 727 CD LYS A 46 8.997 -0.367 -1.773 1.00 2.32 C ATOM 728 CE LYS A 46 10.115 -0.117 -0.746 1.00 2.72 C ATOM 729 NZ LYS A 46 9.986 -0.998 0.431 1.00 4.26 N ATOM 0 H LYS A 46 5.663 3.063 -0.780 1.00 0.57 H new ATOM 0 HA LYS A 46 6.261 0.329 -1.107 1.00 0.66 H new ATOM 0 HB2 LYS A 46 7.303 2.717 -1.910 1.00 0.91 H new ATOM 0 HB3 LYS A 46 8.465 2.272 -0.676 1.00 0.91 H new ATOM 0 HG2 LYS A 46 7.710 0.668 -3.145 1.00 1.81 H new ATOM 0 HG3 LYS A 46 9.233 1.480 -2.842 1.00 1.81 H new ATOM 0 HD2 LYS A 46 8.194 -0.930 -1.298 1.00 2.32 H new ATOM 0 HD3 LYS A 46 9.386 -0.986 -2.582 1.00 2.32 H new ATOM 0 HE2 LYS A 46 11.084 -0.280 -1.217 1.00 2.72 H new ATOM 0 HE3 LYS A 46 10.087 0.924 -0.425 1.00 2.72 H new ATOM 0 HZ1 LYS A 46 10.660 -0.699 1.164 1.00 4.26 H new ATOM 0 HZ2 LYS A 46 9.018 -0.937 0.806 1.00 4.26 H new ATOM 0 HZ3 LYS A 46 10.189 -1.980 0.154 1.00 4.26 H new ATOM 743 N ILE A 47 7.193 1.606 1.791 1.00 0.61 N ATOM 744 CA ILE A 47 7.504 1.279 3.179 1.00 0.56 C ATOM 745 C ILE A 47 6.444 0.334 3.755 1.00 0.49 C ATOM 746 O ILE A 47 6.793 -0.758 4.204 1.00 0.52 O ATOM 747 CB ILE A 47 7.747 2.591 3.958 1.00 0.67 C ATOM 748 CG1 ILE A 47 9.252 2.906 4.007 1.00 0.69 C ATOM 749 CG2 ILE A 47 7.187 2.643 5.387 1.00 0.74 C ATOM 750 CD1 ILE A 47 9.921 2.906 2.628 1.00 1.38 C ATOM 0 H ILE A 47 7.063 2.605 1.630 1.00 0.61 H new ATOM 0 HA ILE A 47 8.431 0.713 3.267 1.00 0.56 H new ATOM 0 HB ILE A 47 7.188 3.339 3.396 1.00 0.67 H new ATOM 0 HG12 ILE A 47 9.396 3.881 4.472 1.00 0.69 H new ATOM 0 HG13 ILE A 47 9.748 2.173 4.643 1.00 0.69 H new ATOM 0 HG21 ILE A 47 7.418 3.610 5.833 1.00 0.74 H new ATOM 0 HG22 ILE A 47 6.106 2.505 5.359 1.00 0.74 H new ATOM 0 HG23 ILE A 47 7.639 1.851 5.984 1.00 0.74 H new ATOM 0 HD11 ILE A 47 10.981 3.135 2.738 1.00 1.38 H new ATOM 0 HD12 ILE A 47 9.808 1.924 2.169 1.00 1.38 H new ATOM 0 HD13 ILE A 47 9.451 3.659 1.995 1.00 1.38 H new ATOM 762 N TRP A 48 5.162 0.703 3.684 1.00 0.45 N ATOM 763 CA TRP A 48 4.066 -0.103 4.203 1.00 0.40 C ATOM 764 C TRP A 48 4.129 -1.510 3.633 1.00 0.32 C ATOM 765 O TRP A 48 3.990 -2.476 4.373 1.00 0.37 O ATOM 766 CB TRP A 48 2.707 0.519 3.880 1.00 0.46 C ATOM 767 CG TRP A 48 1.548 -0.172 4.539 1.00 0.48 C ATOM 768 CD1 TRP A 48 0.977 0.209 5.702 1.00 0.54 C ATOM 769 CD2 TRP A 48 0.831 -1.381 4.127 1.00 0.45 C ATOM 770 NE1 TRP A 48 -0.062 -0.639 6.009 1.00 0.61 N ATOM 771 CE2 TRP A 48 -0.186 -1.654 5.088 1.00 0.55 C ATOM 772 CE3 TRP A 48 0.926 -2.272 3.035 1.00 0.39 C ATOM 773 CZ2 TRP A 48 -1.059 -2.747 4.974 1.00 0.60 C ATOM 774 CZ3 TRP A 48 0.044 -3.359 2.898 1.00 0.38 C ATOM 775 CH2 TRP A 48 -0.951 -3.586 3.858 1.00 0.46 C ATOM 0 H TRP A 48 4.858 1.579 3.259 1.00 0.45 H new ATOM 0 HA TRP A 48 4.175 -0.142 5.287 1.00 0.40 H new ATOM 0 HB2 TRP A 48 2.715 1.565 4.186 1.00 0.46 H new ATOM 0 HB3 TRP A 48 2.559 0.504 2.800 1.00 0.46 H new ATOM 0 HD1 TRP A 48 1.289 1.052 6.301 1.00 0.54 H new ATOM 0 HE1 TRP A 48 -0.668 -0.529 6.822 1.00 0.61 H new ATOM 0 HE3 TRP A 48 1.692 -2.115 2.290 1.00 0.39 H new ATOM 0 HZ2 TRP A 48 -1.802 -2.938 5.734 1.00 0.60 H new ATOM 0 HZ3 TRP A 48 0.134 -4.021 2.050 1.00 0.38 H new ATOM 0 HH2 TRP A 48 -1.637 -4.411 3.737 1.00 0.46 H new ATOM 786 N PHE A 49 4.338 -1.639 2.321 1.00 0.34 N ATOM 787 CA PHE A 49 4.433 -2.946 1.697 1.00 0.39 C ATOM 788 C PHE A 49 5.518 -3.779 2.367 1.00 0.52 C ATOM 789 O PHE A 49 5.270 -4.952 2.660 1.00 0.79 O ATOM 790 CB PHE A 49 4.648 -2.836 0.175 1.00 0.52 C ATOM 791 CG PHE A 49 3.365 -2.931 -0.629 1.00 0.53 C ATOM 792 CD1 PHE A 49 2.294 -2.073 -0.327 1.00 0.55 C ATOM 793 CD2 PHE A 49 3.182 -3.958 -1.579 1.00 0.94 C ATOM 794 CE1 PHE A 49 1.020 -2.319 -0.863 1.00 0.62 C ATOM 795 CE2 PHE A 49 1.900 -4.207 -2.112 1.00 0.95 C ATOM 796 CZ PHE A 49 0.820 -3.384 -1.752 1.00 0.66 C ATOM 0 H PHE A 49 4.443 -0.854 1.679 1.00 0.34 H new ATOM 0 HA PHE A 49 3.482 -3.460 1.839 1.00 0.39 H new ATOM 0 HB2 PHE A 49 5.136 -1.887 -0.047 1.00 0.52 H new ATOM 0 HB3 PHE A 49 5.327 -3.626 -0.145 1.00 0.52 H new ATOM 0 HD1 PHE A 49 2.451 -1.222 0.319 1.00 0.55 H new ATOM 0 HD2 PHE A 49 4.024 -4.554 -1.898 1.00 0.94 H new ATOM 0 HE1 PHE A 49 0.190 -1.685 -0.589 1.00 0.62 H new ATOM 0 HE2 PHE A 49 1.749 -5.029 -2.796 1.00 0.95 H new ATOM 0 HZ PHE A 49 -0.162 -3.572 -2.159 1.00 0.66 H new ATOM 806 N GLN A 50 6.694 -3.191 2.614 1.00 0.48 N ATOM 807 CA GLN A 50 7.754 -3.895 3.322 1.00 0.63 C ATOM 808 C GLN A 50 7.277 -4.287 4.726 1.00 0.63 C ATOM 809 O GLN A 50 7.280 -5.465 5.089 1.00 0.85 O ATOM 810 CB GLN A 50 9.022 -3.023 3.376 1.00 0.70 C ATOM 811 CG GLN A 50 10.293 -3.865 3.199 1.00 1.01 C ATOM 812 CD GLN A 50 10.440 -4.367 1.763 1.00 3.12 C ATOM 813 OE1 GLN A 50 10.356 -3.580 0.821 1.00 4.01 O ATOM 814 NE2 GLN A 50 10.645 -5.665 1.574 1.00 4.62 N ATOM 0 H GLN A 50 6.929 -2.238 2.335 1.00 0.48 H new ATOM 0 HA GLN A 50 8.003 -4.811 2.786 1.00 0.63 H new ATOM 0 HB2 GLN A 50 8.976 -2.264 2.595 1.00 0.70 H new ATOM 0 HB3 GLN A 50 9.063 -2.497 4.330 1.00 0.70 H new ATOM 0 HG2 GLN A 50 11.165 -3.269 3.468 1.00 1.01 H new ATOM 0 HG3 GLN A 50 10.265 -4.715 3.881 1.00 1.01 H new ATOM 0 HE21 GLN A 50 10.710 -6.293 2.375 1.00 4.62 H new ATOM 0 HE22 GLN A 50 10.737 -6.034 0.628 1.00 4.62 H new ATOM 823 N ASN A 51 6.860 -3.284 5.506 1.00 0.52 N ATOM 824 CA ASN A 51 6.448 -3.445 6.898 1.00 0.71 C ATOM 825 C ASN A 51 5.391 -4.535 7.036 1.00 0.77 C ATOM 826 O ASN A 51 5.420 -5.326 7.985 1.00 1.05 O ATOM 827 CB ASN A 51 5.887 -2.141 7.495 1.00 0.86 C ATOM 828 CG ASN A 51 6.694 -0.873 7.234 1.00 0.95 C ATOM 829 OD1 ASN A 51 6.119 0.199 7.092 1.00 2.11 O ATOM 830 ND2 ASN A 51 8.020 -0.966 7.192 1.00 0.88 N ATOM 0 H ASN A 51 6.800 -2.320 5.178 1.00 0.52 H new ATOM 0 HA ASN A 51 7.346 -3.725 7.448 1.00 0.71 H new ATOM 0 HB2 ASN A 51 4.880 -1.992 7.104 1.00 0.86 H new ATOM 0 HB3 ASN A 51 5.794 -2.271 8.573 1.00 0.86 H new ATOM 0 HD21 ASN A 51 8.585 -0.131 7.038 1.00 0.88 H new ATOM 0 HD22 ASN A 51 8.472 -1.872 7.314 1.00 0.88 H new ATOM 837 N ARG A 52 4.418 -4.526 6.128 1.00 0.61 N ATOM 838 CA ARG A 52 3.317 -5.455 6.155 1.00 0.77 C ATOM 839 C ARG A 52 3.830 -6.839 5.811 1.00 0.90 C ATOM 840 O ARG A 52 3.559 -7.761 6.566 1.00 1.61 O ATOM 841 CB ARG A 52 2.174 -5.044 5.218 1.00 0.85 C ATOM 842 CG ARG A 52 1.036 -6.083 5.272 1.00 0.89 C ATOM 843 CD ARG A 52 0.354 -6.317 6.622 1.00 1.10 C ATOM 844 NE ARG A 52 -0.460 -7.541 6.537 1.00 1.41 N ATOM 845 CZ ARG A 52 -0.805 -8.352 7.555 1.00 2.04 C ATOM 846 NH1 ARG A 52 -0.373 -8.107 8.793 1.00 2.93 N ATOM 847 NH2 ARG A 52 -1.567 -9.416 7.318 1.00 2.62 N ATOM 0 H ARG A 52 4.381 -3.865 5.352 1.00 0.61 H new ATOM 0 HA ARG A 52 2.897 -5.454 7.161 1.00 0.77 H new ATOM 0 HB2 ARG A 52 1.794 -4.064 5.505 1.00 0.85 H new ATOM 0 HB3 ARG A 52 2.546 -4.955 4.197 1.00 0.85 H new ATOM 0 HG2 ARG A 52 0.271 -5.781 4.557 1.00 0.89 H new ATOM 0 HG3 ARG A 52 1.435 -7.037 4.927 1.00 0.89 H new ATOM 0 HD2 ARG A 52 1.101 -6.414 7.410 1.00 1.10 H new ATOM 0 HD3 ARG A 52 -0.273 -5.464 6.881 1.00 1.10 H new ATOM 0 HE ARG A 52 -0.798 -7.802 5.611 1.00 1.41 H new ATOM 0 HH11 ARG A 52 0.224 -7.300 8.975 1.00 2.93 H new ATOM 0 HH12 ARG A 52 -0.639 -8.727 9.558 1.00 2.93 H new ATOM 0 HH21 ARG A 52 -1.886 -9.614 6.370 1.00 2.62 H new ATOM 0 HH22 ARG A 52 -1.832 -10.034 8.085 1.00 2.62 H new ATOM 861 N ARG A 53 4.535 -7.013 4.684 1.00 0.77 N ATOM 862 CA ARG A 53 5.000 -8.345 4.302 1.00 0.84 C ATOM 863 C ARG A 53 5.831 -8.964 5.438 1.00 0.86 C ATOM 864 O ARG A 53 5.705 -10.153 5.735 1.00 1.02 O ATOM 865 CB ARG A 53 5.830 -8.299 3.002 1.00 0.94 C ATOM 866 CG ARG A 53 5.088 -8.761 1.732 1.00 1.14 C ATOM 867 CD ARG A 53 5.113 -7.711 0.611 1.00 1.82 C ATOM 868 NE ARG A 53 4.116 -6.651 0.834 1.00 3.09 N ATOM 869 CZ ARG A 53 2.852 -6.662 0.371 1.00 3.77 C ATOM 870 NH1 ARG A 53 2.362 -7.759 -0.212 1.00 3.73 N ATOM 871 NH2 ARG A 53 2.066 -5.592 0.515 1.00 5.27 N ATOM 0 H ARG A 53 4.789 -6.266 4.038 1.00 0.77 H new ATOM 0 HA ARG A 53 4.123 -8.966 4.120 1.00 0.84 H new ATOM 0 HB2 ARG A 53 6.178 -7.278 2.848 1.00 0.94 H new ATOM 0 HB3 ARG A 53 6.715 -8.921 3.133 1.00 0.94 H new ATOM 0 HG2 ARG A 53 5.540 -9.684 1.369 1.00 1.14 H new ATOM 0 HG3 ARG A 53 4.053 -8.991 1.985 1.00 1.14 H new ATOM 0 HD2 ARG A 53 6.107 -7.268 0.550 1.00 1.82 H new ATOM 0 HD3 ARG A 53 4.920 -8.196 -0.346 1.00 1.82 H new ATOM 0 HE ARG A 53 4.407 -5.843 1.384 1.00 3.09 H new ATOM 0 HH11 ARG A 53 2.946 -8.590 -0.307 1.00 3.73 H new ATOM 0 HH12 ARG A 53 1.404 -7.766 -0.562 1.00 3.73 H new ATOM 0 HH21 ARG A 53 2.422 -4.756 0.979 1.00 5.27 H new ATOM 0 HH22 ARG A 53 1.110 -5.610 0.161 1.00 5.27 H new ATOM 885 N MET A 54 6.670 -8.150 6.088 1.00 0.77 N ATOM 886 CA MET A 54 7.426 -8.579 7.256 1.00 0.83 C ATOM 887 C MET A 54 6.498 -9.178 8.304 1.00 0.84 C ATOM 888 O MET A 54 6.654 -10.335 8.694 1.00 1.03 O ATOM 889 CB MET A 54 8.189 -7.382 7.833 1.00 0.88 C ATOM 890 CG MET A 54 9.305 -7.808 8.791 1.00 1.21 C ATOM 891 SD MET A 54 10.138 -6.418 9.597 1.00 2.63 S ATOM 892 CE MET A 54 11.345 -7.300 10.610 1.00 3.48 C ATOM 0 H MET A 54 6.839 -7.182 5.816 1.00 0.77 H new ATOM 0 HA MET A 54 8.138 -9.349 6.960 1.00 0.83 H new ATOM 0 HB2 MET A 54 8.617 -6.800 7.017 1.00 0.88 H new ATOM 0 HB3 MET A 54 7.492 -6.729 8.359 1.00 0.88 H new ATOM 0 HG2 MET A 54 8.886 -8.462 9.555 1.00 1.21 H new ATOM 0 HG3 MET A 54 10.042 -8.392 8.240 1.00 1.21 H new ATOM 0 HE1 MET A 54 11.942 -6.582 11.173 1.00 3.48 H new ATOM 0 HE2 MET A 54 10.825 -7.961 11.303 1.00 3.48 H new ATOM 0 HE3 MET A 54 11.998 -7.890 9.967 1.00 3.48 H new ATOM 902 N LYS A 55 5.546 -8.373 8.780 1.00 0.83 N ATOM 903 CA LYS A 55 4.682 -8.851 9.852 1.00 0.96 C ATOM 904 C LYS A 55 3.744 -9.960 9.372 1.00 1.06 C ATOM 905 O LYS A 55 3.451 -10.867 10.138 1.00 1.31 O ATOM 906 CB LYS A 55 3.907 -7.695 10.512 1.00 1.04 C ATOM 907 CG LYS A 55 4.551 -7.265 11.843 1.00 2.26 C ATOM 908 CD LYS A 55 5.941 -6.619 11.707 1.00 4.02 C ATOM 909 CE LYS A 55 5.887 -5.088 11.613 1.00 5.46 C ATOM 910 NZ LYS A 55 4.983 -4.621 10.547 1.00 6.04 N ATOM 0 H LYS A 55 5.360 -7.425 8.454 1.00 0.83 H new ATOM 0 HA LYS A 55 5.326 -9.286 10.616 1.00 0.96 H new ATOM 0 HB2 LYS A 55 3.874 -6.844 9.832 1.00 1.04 H new ATOM 0 HB3 LYS A 55 2.876 -8.002 10.689 1.00 1.04 H new ATOM 0 HG2 LYS A 55 3.885 -6.561 12.342 1.00 2.26 H new ATOM 0 HG3 LYS A 55 4.633 -8.138 12.490 1.00 2.26 H new ATOM 0 HD2 LYS A 55 6.552 -6.903 12.563 1.00 4.02 H new ATOM 0 HD3 LYS A 55 6.433 -7.014 10.819 1.00 4.02 H new ATOM 0 HE2 LYS A 55 5.558 -4.680 12.569 1.00 5.46 H new ATOM 0 HE3 LYS A 55 6.890 -4.703 11.430 1.00 5.46 H new ATOM 0 HZ1 LYS A 55 5.144 -3.608 10.375 1.00 6.04 H new ATOM 0 HZ2 LYS A 55 5.171 -5.155 9.674 1.00 6.04 H new ATOM 0 HZ3 LYS A 55 3.996 -4.770 10.839 1.00 6.04 H new ATOM 924 N TRP A 56 3.405 -9.994 8.086 1.00 0.97 N ATOM 925 CA TRP A 56 2.600 -11.041 7.474 1.00 1.11 C ATOM 926 C TRP A 56 3.267 -12.377 7.734 1.00 1.26 C ATOM 927 O TRP A 56 2.694 -13.253 8.385 1.00 1.49 O ATOM 928 CB TRP A 56 2.412 -10.756 5.980 1.00 1.04 C ATOM 929 CG TRP A 56 1.993 -11.903 5.116 1.00 1.19 C ATOM 930 CD1 TRP A 56 0.751 -12.419 5.066 1.00 1.37 C ATOM 931 CD2 TRP A 56 2.783 -12.676 4.161 1.00 1.28 C ATOM 932 NE1 TRP A 56 0.703 -13.437 4.135 1.00 1.53 N ATOM 933 CE2 TRP A 56 1.932 -13.642 3.546 1.00 1.50 C ATOM 934 CE3 TRP A 56 4.132 -12.662 3.748 1.00 1.30 C ATOM 935 CZ2 TRP A 56 2.393 -14.540 2.572 1.00 1.72 C ATOM 936 CZ3 TRP A 56 4.610 -13.566 2.782 1.00 1.54 C ATOM 937 CH2 TRP A 56 3.743 -14.502 2.190 1.00 1.74 C ATOM 0 H TRP A 56 3.692 -9.273 7.425 1.00 0.97 H new ATOM 0 HA TRP A 56 1.603 -11.068 7.913 1.00 1.11 H new ATOM 0 HB2 TRP A 56 1.669 -9.966 5.877 1.00 1.04 H new ATOM 0 HB3 TRP A 56 3.351 -10.363 5.590 1.00 1.04 H new ATOM 0 HD1 TRP A 56 -0.084 -12.086 5.665 1.00 1.37 H new ATOM 0 HE1 TRP A 56 -0.137 -13.971 3.911 1.00 1.53 H new ATOM 0 HE3 TRP A 56 4.811 -11.943 4.182 1.00 1.30 H new ATOM 0 HZ2 TRP A 56 1.717 -15.252 2.122 1.00 1.72 H new ATOM 0 HZ3 TRP A 56 5.650 -13.541 2.493 1.00 1.54 H new ATOM 0 HH2 TRP A 56 4.115 -15.189 1.444 1.00 1.74 H new