USER MOD reduce.3.24.130724 H: found=0, std=0, add=462, rem=0, adj=14 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+ -150:sc= 1.16 (180deg=0) USER MOD Set 1.2: A 50 GLN : amide:sc= 1.55 K(o=2.9,f=-7!) USER MOD Set 1.3: A 51 ASN : amide:sc= 0.201 K(o=2.9,f=-7.4!) USER MOD Single : A 8 TYR OH : rot 0:sc= 1.2 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0.155 USER MOD Single : A 11 TYR OH : rot -150:sc= 1.27 USER MOD Single : A 12 GLN : amide:sc= 1.02 K(o=1,f=-1.9) USER MOD Single : A 13 THR OG1 : rot 79:sc= 1.15 USER MOD Single : A 18 LYS NZ :NH3+ 164:sc= 2.43 (180deg=1.58) USER MOD Single : A 21 HIS : no HE2:sc= 0.842 K(o=0.84,f=-5.8!) USER MOD Single : A 23 ASN :FLIP amide:sc= -0.827 F(o=-2.3!,f=-0.83) USER MOD Single : A 25 TYR OH : rot -15:sc= 0.97 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0.0272 USER MOD Single : A 36 HIS : no HE2:sc= 0.651 K(o=0.65,f=-3.7!) USER MOD Single : A 39 SER OG : rot -44:sc= 1.27 USER MOD Single : A 41 THR OG1 : rot -39:sc= 0.46 USER MOD Single : A 44 GLN : amide:sc= -0.0852 K(o=-0.085,f=-3.3!) USER MOD Single : A 54 MET CE :methyl -176:sc= 0 (180deg=-0.0245) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 32 N TYR A 8 -0.600 6.044 8.929 1.00 0.98 N ATOM 33 CA TYR A 8 -1.740 5.577 8.153 1.00 0.69 C ATOM 34 C TYR A 8 -3.018 5.847 8.953 1.00 0.70 C ATOM 35 O TYR A 8 -2.951 6.269 10.109 1.00 1.29 O ATOM 36 CB TYR A 8 -1.582 4.077 7.856 1.00 0.60 C ATOM 37 CG TYR A 8 -0.216 3.699 7.314 1.00 0.76 C ATOM 38 CD1 TYR A 8 0.057 3.811 5.938 1.00 1.49 C ATOM 39 CD2 TYR A 8 0.819 3.366 8.208 1.00 1.02 C ATOM 40 CE1 TYR A 8 1.370 3.633 5.465 1.00 1.75 C ATOM 41 CE2 TYR A 8 2.134 3.223 7.739 1.00 1.18 C ATOM 42 CZ TYR A 8 2.411 3.365 6.372 1.00 1.32 C ATOM 43 OH TYR A 8 3.692 3.219 5.937 1.00 1.69 O ATOM 0 HA TYR A 8 -1.797 6.105 7.201 1.00 0.69 H new ATOM 0 HB2 TYR A 8 -1.768 3.514 8.771 1.00 0.60 H new ATOM 0 HB3 TYR A 8 -2.344 3.777 7.136 1.00 0.60 H new ATOM 0 HD1 TYR A 8 -0.741 4.034 5.245 1.00 1.49 H new ATOM 0 HD2 TYR A 8 0.601 3.220 9.256 1.00 1.02 H new ATOM 0 HE1 TYR A 8 1.578 3.702 4.407 1.00 1.75 H new ATOM 0 HE2 TYR A 8 2.933 3.003 8.432 1.00 1.18 H new ATOM 0 HH TYR A 8 3.723 3.337 4.965 1.00 1.69 H new ATOM 53 N THR A 9 -4.177 5.547 8.366 1.00 0.62 N ATOM 54 CA THR A 9 -5.430 5.386 9.094 1.00 0.72 C ATOM 55 C THR A 9 -6.140 4.115 8.614 1.00 0.45 C ATOM 56 O THR A 9 -5.616 3.387 7.769 1.00 0.39 O ATOM 57 CB THR A 9 -6.288 6.661 9.004 1.00 1.04 C ATOM 58 OG1 THR A 9 -7.478 6.500 9.754 1.00 2.39 O ATOM 59 CG2 THR A 9 -6.650 7.031 7.563 1.00 1.04 C ATOM 0 H THR A 9 -4.270 5.408 7.360 1.00 0.62 H new ATOM 0 HA THR A 9 -5.233 5.252 10.158 1.00 0.72 H new ATOM 0 HB THR A 9 -5.686 7.472 9.413 1.00 1.04 H new ATOM 0 HG1 THR A 9 -8.017 7.316 9.692 1.00 2.39 H new ATOM 0 HG21 THR A 9 -7.255 7.938 7.561 1.00 1.04 H new ATOM 0 HG22 THR A 9 -5.738 7.202 6.991 1.00 1.04 H new ATOM 0 HG23 THR A 9 -7.215 6.217 7.109 1.00 1.04 H new ATOM 67 N ARG A 10 -7.320 3.836 9.174 1.00 0.49 N ATOM 68 CA ARG A 10 -8.033 2.576 8.999 1.00 0.51 C ATOM 69 C ARG A 10 -8.296 2.313 7.519 1.00 0.46 C ATOM 70 O ARG A 10 -7.871 1.299 6.978 1.00 0.47 O ATOM 71 CB ARG A 10 -9.346 2.592 9.797 1.00 0.64 C ATOM 72 CG ARG A 10 -9.943 1.179 9.889 1.00 0.81 C ATOM 73 CD ARG A 10 -11.299 1.170 10.606 1.00 1.72 C ATOM 74 NE ARG A 10 -12.347 1.814 9.795 1.00 2.86 N ATOM 75 CZ ARG A 10 -13.643 1.895 10.140 1.00 4.06 C ATOM 76 NH1 ARG A 10 -14.053 1.397 11.312 1.00 4.42 N ATOM 77 NH2 ARG A 10 -14.522 2.471 9.312 1.00 5.45 N ATOM 0 H ARG A 10 -7.814 4.497 9.774 1.00 0.49 H new ATOM 0 HA ARG A 10 -7.412 1.765 9.381 1.00 0.51 H new ATOM 0 HB2 ARG A 10 -9.164 2.981 10.799 1.00 0.64 H new ATOM 0 HB3 ARG A 10 -10.060 3.263 9.319 1.00 0.64 H new ATOM 0 HG2 ARG A 10 -10.062 0.770 8.886 1.00 0.81 H new ATOM 0 HG3 ARG A 10 -9.249 0.527 10.419 1.00 0.81 H new ATOM 0 HD2 ARG A 10 -11.588 0.142 10.825 1.00 1.72 H new ATOM 0 HD3 ARG A 10 -11.209 1.687 11.562 1.00 1.72 H new ATOM 0 HE ARG A 10 -12.068 2.229 8.906 1.00 2.86 H new ATOM 0 HH11 ARG A 10 -13.382 0.957 11.942 1.00 4.42 H new ATOM 0 HH12 ARG A 10 -15.036 1.457 11.576 1.00 4.42 H new ATOM 0 HH21 ARG A 10 -14.208 2.849 8.418 1.00 5.45 H new ATOM 0 HH22 ARG A 10 -15.506 2.532 9.575 1.00 5.45 H new ATOM 91 N TYR A 11 -9.002 3.243 6.875 1.00 0.46 N ATOM 92 CA TYR A 11 -9.333 3.183 5.456 1.00 0.45 C ATOM 93 C TYR A 11 -8.090 2.896 4.609 1.00 0.42 C ATOM 94 O TYR A 11 -8.074 2.000 3.768 1.00 0.51 O ATOM 95 CB TYR A 11 -9.960 4.519 5.048 1.00 0.48 C ATOM 96 CG TYR A 11 -9.970 4.759 3.552 1.00 0.59 C ATOM 97 CD1 TYR A 11 -10.616 3.854 2.689 1.00 0.72 C ATOM 98 CD2 TYR A 11 -9.196 5.804 3.015 1.00 0.74 C ATOM 99 CE1 TYR A 11 -10.460 3.978 1.297 1.00 0.97 C ATOM 100 CE2 TYR A 11 -9.042 5.926 1.626 1.00 0.99 C ATOM 101 CZ TYR A 11 -9.662 5.004 0.766 1.00 1.10 C ATOM 102 OH TYR A 11 -9.496 5.103 -0.581 1.00 1.40 O ATOM 0 H TYR A 11 -9.366 4.076 7.338 1.00 0.46 H new ATOM 0 HA TYR A 11 -10.038 2.369 5.284 1.00 0.45 H new ATOM 0 HB2 TYR A 11 -10.984 4.557 5.419 1.00 0.48 H new ATOM 0 HB3 TYR A 11 -9.414 5.329 5.533 1.00 0.48 H new ATOM 0 HD1 TYR A 11 -11.231 3.065 3.096 1.00 0.72 H new ATOM 0 HD2 TYR A 11 -8.719 6.514 3.674 1.00 0.74 H new ATOM 0 HE1 TYR A 11 -10.955 3.283 0.635 1.00 0.97 H new ATOM 0 HE2 TYR A 11 -8.447 6.729 1.217 1.00 0.99 H new ATOM 0 HH TYR A 11 -8.618 5.493 -0.775 1.00 1.40 H new ATOM 112 N GLN A 12 -7.045 3.686 4.830 1.00 0.32 N ATOM 113 CA GLN A 12 -5.816 3.595 4.076 1.00 0.32 C ATOM 114 C GLN A 12 -5.240 2.183 4.248 1.00 0.35 C ATOM 115 O GLN A 12 -4.935 1.504 3.268 1.00 0.40 O ATOM 116 CB GLN A 12 -4.874 4.663 4.632 1.00 0.25 C ATOM 117 CG GLN A 12 -5.292 6.078 4.209 1.00 0.30 C ATOM 118 CD GLN A 12 -4.231 7.115 4.574 1.00 0.36 C ATOM 119 OE1 GLN A 12 -3.434 6.890 5.479 1.00 0.55 O ATOM 120 NE2 GLN A 12 -4.216 8.244 3.874 1.00 0.46 N ATOM 0 H GLN A 12 -7.035 4.412 5.546 1.00 0.32 H new ATOM 0 HA GLN A 12 -5.967 3.764 3.010 1.00 0.32 H new ATOM 0 HB2 GLN A 12 -4.857 4.600 5.720 1.00 0.25 H new ATOM 0 HB3 GLN A 12 -3.859 4.466 4.286 1.00 0.25 H new ATOM 0 HG2 GLN A 12 -5.466 6.099 3.133 1.00 0.30 H new ATOM 0 HG3 GLN A 12 -6.235 6.338 4.690 1.00 0.30 H new ATOM 0 HE21 GLN A 12 -4.897 8.391 3.129 1.00 0.46 H new ATOM 0 HE22 GLN A 12 -3.523 8.964 4.081 1.00 0.46 H new ATOM 129 N THR A 13 -5.140 1.730 5.501 1.00 0.35 N ATOM 130 CA THR A 13 -4.704 0.379 5.835 1.00 0.39 C ATOM 131 C THR A 13 -5.579 -0.664 5.132 1.00 0.43 C ATOM 132 O THR A 13 -5.069 -1.654 4.617 1.00 0.42 O ATOM 133 CB THR A 13 -4.687 0.188 7.360 1.00 0.42 C ATOM 134 OG1 THR A 13 -3.915 1.213 7.955 1.00 0.43 O ATOM 135 CG2 THR A 13 -4.062 -1.155 7.749 1.00 0.49 C ATOM 0 H THR A 13 -5.363 2.300 6.317 1.00 0.35 H new ATOM 0 HA THR A 13 -3.686 0.235 5.474 1.00 0.39 H new ATOM 0 HB THR A 13 -5.720 0.219 7.708 1.00 0.42 H new ATOM 0 HG1 THR A 13 -4.445 2.036 8.004 1.00 0.43 H new ATOM 0 HG21 THR A 13 -4.066 -1.257 8.834 1.00 0.49 H new ATOM 0 HG22 THR A 13 -4.639 -1.967 7.306 1.00 0.49 H new ATOM 0 HG23 THR A 13 -3.036 -1.198 7.384 1.00 0.49 H new ATOM 143 N LEU A 14 -6.894 -0.446 5.087 1.00 0.50 N ATOM 144 CA LEU A 14 -7.826 -1.324 4.417 1.00 0.58 C ATOM 145 C LEU A 14 -7.473 -1.418 2.931 1.00 0.59 C ATOM 146 O LEU A 14 -7.403 -2.519 2.392 1.00 0.64 O ATOM 147 CB LEU A 14 -9.253 -0.790 4.629 1.00 0.58 C ATOM 148 CG LEU A 14 -10.067 -1.576 5.662 1.00 0.69 C ATOM 149 CD1 LEU A 14 -11.374 -0.829 5.957 1.00 0.73 C ATOM 150 CD2 LEU A 14 -10.400 -2.996 5.186 1.00 0.93 C ATOM 0 H LEU A 14 -7.338 0.361 5.525 1.00 0.50 H new ATOM 0 HA LEU A 14 -7.767 -2.330 4.833 1.00 0.58 H new ATOM 0 HB2 LEU A 14 -9.197 0.252 4.943 1.00 0.58 H new ATOM 0 HB3 LEU A 14 -9.782 -0.808 3.676 1.00 0.58 H new ATOM 0 HG LEU A 14 -9.457 -1.660 6.561 1.00 0.69 H new ATOM 0 HD11 LEU A 14 -11.954 -1.387 6.692 1.00 0.73 H new ATOM 0 HD12 LEU A 14 -11.146 0.161 6.351 1.00 0.73 H new ATOM 0 HD13 LEU A 14 -11.952 -0.730 5.038 1.00 0.73 H new ATOM 0 HD21 LEU A 14 -10.977 -3.511 5.954 1.00 0.93 H new ATOM 0 HD22 LEU A 14 -10.983 -2.944 4.267 1.00 0.93 H new ATOM 0 HD23 LEU A 14 -9.476 -3.543 4.999 1.00 0.93 H new ATOM 162 N GLU A 15 -7.237 -0.279 2.269 1.00 0.59 N ATOM 163 CA GLU A 15 -6.954 -0.252 0.840 1.00 0.63 C ATOM 164 C GLU A 15 -5.625 -0.980 0.590 1.00 0.53 C ATOM 165 O GLU A 15 -5.518 -1.849 -0.275 1.00 0.50 O ATOM 166 CB GLU A 15 -6.963 1.210 0.375 1.00 0.69 C ATOM 167 CG GLU A 15 -7.295 1.404 -1.117 1.00 0.85 C ATOM 168 CD GLU A 15 -6.247 0.876 -2.089 1.00 2.23 C ATOM 169 OE1 GLU A 15 -5.046 1.023 -1.789 1.00 3.80 O ATOM 170 OE2 GLU A 15 -6.656 0.364 -3.156 1.00 3.00 O ATOM 0 H GLU A 15 -7.238 0.641 2.710 1.00 0.59 H new ATOM 0 HA GLU A 15 -7.710 -0.775 0.255 1.00 0.63 H new ATOM 0 HB2 GLU A 15 -7.689 1.763 0.971 1.00 0.69 H new ATOM 0 HB3 GLU A 15 -5.986 1.648 0.577 1.00 0.69 H new ATOM 0 HG2 GLU A 15 -8.244 0.912 -1.328 1.00 0.85 H new ATOM 0 HG3 GLU A 15 -7.439 2.468 -1.305 1.00 0.85 H new ATOM 177 N LEU A 16 -4.630 -0.692 1.430 1.00 0.47 N ATOM 178 CA LEU A 16 -3.352 -1.374 1.444 1.00 0.37 C ATOM 179 C LEU A 16 -3.510 -2.887 1.540 1.00 0.37 C ATOM 180 O LEU A 16 -2.931 -3.617 0.738 1.00 0.37 O ATOM 181 CB LEU A 16 -2.541 -0.854 2.631 1.00 0.28 C ATOM 182 CG LEU A 16 -1.833 0.453 2.302 1.00 0.35 C ATOM 183 CD1 LEU A 16 -1.489 1.196 3.594 1.00 0.29 C ATOM 184 CD2 LEU A 16 -0.548 0.140 1.537 1.00 0.48 C ATOM 0 H LEU A 16 -4.701 0.042 2.134 1.00 0.47 H new ATOM 0 HA LEU A 16 -2.837 -1.169 0.506 1.00 0.37 H new ATOM 0 HB2 LEU A 16 -3.201 -0.705 3.485 1.00 0.28 H new ATOM 0 HB3 LEU A 16 -1.805 -1.602 2.924 1.00 0.28 H new ATOM 0 HG LEU A 16 -2.485 1.080 1.694 1.00 0.35 H new ATOM 0 HD11 LEU A 16 -0.983 2.130 3.353 1.00 0.29 H new ATOM 0 HD12 LEU A 16 -2.405 1.411 4.145 1.00 0.29 H new ATOM 0 HD13 LEU A 16 -0.834 0.576 4.207 1.00 0.29 H new ATOM 0 HD21 LEU A 16 -0.032 1.070 1.296 1.00 0.48 H new ATOM 0 HD22 LEU A 16 0.099 -0.485 2.153 1.00 0.48 H new ATOM 0 HD23 LEU A 16 -0.793 -0.389 0.616 1.00 0.48 H new ATOM 196 N GLU A 17 -4.276 -3.374 2.518 1.00 0.40 N ATOM 197 CA GLU A 17 -4.480 -4.793 2.708 1.00 0.42 C ATOM 198 C GLU A 17 -5.181 -5.371 1.477 1.00 0.49 C ATOM 199 O GLU A 17 -4.755 -6.389 0.925 1.00 0.55 O ATOM 200 CB GLU A 17 -5.272 -4.998 4.008 1.00 0.57 C ATOM 201 CG GLU A 17 -4.497 -5.928 4.945 1.00 0.66 C ATOM 202 CD GLU A 17 -5.286 -6.364 6.172 1.00 1.46 C ATOM 203 OE1 GLU A 17 -6.463 -5.973 6.292 1.00 2.80 O ATOM 204 OE2 GLU A 17 -4.652 -7.080 6.985 1.00 2.04 O ATOM 0 H GLU A 17 -4.767 -2.789 3.194 1.00 0.40 H new ATOM 0 HA GLU A 17 -3.535 -5.326 2.810 1.00 0.42 H new ATOM 0 HB2 GLU A 17 -5.445 -4.038 4.495 1.00 0.57 H new ATOM 0 HB3 GLU A 17 -6.250 -5.424 3.785 1.00 0.57 H new ATOM 0 HG2 GLU A 17 -4.189 -6.814 4.389 1.00 0.66 H new ATOM 0 HG3 GLU A 17 -3.587 -5.424 5.270 1.00 0.66 H new ATOM 211 N LYS A 18 -6.220 -4.669 1.017 1.00 0.51 N ATOM 212 CA LYS A 18 -6.916 -4.960 -0.222 1.00 0.59 C ATOM 213 C LYS A 18 -5.955 -5.018 -1.403 1.00 0.62 C ATOM 214 O LYS A 18 -6.253 -5.725 -2.365 1.00 1.00 O ATOM 215 CB LYS A 18 -8.074 -3.964 -0.432 1.00 0.61 C ATOM 216 CG LYS A 18 -8.621 -3.893 -1.869 1.00 1.11 C ATOM 217 CD LYS A 18 -7.873 -2.853 -2.732 1.00 2.68 C ATOM 218 CE LYS A 18 -7.865 -3.233 -4.221 1.00 3.56 C ATOM 219 NZ LYS A 18 -6.819 -4.227 -4.540 1.00 4.90 N ATOM 0 H LYS A 18 -6.603 -3.865 1.514 1.00 0.51 H new ATOM 0 HA LYS A 18 -7.358 -5.954 -0.152 1.00 0.59 H new ATOM 0 HB2 LYS A 18 -8.890 -4.233 0.238 1.00 0.61 H new ATOM 0 HB3 LYS A 18 -7.736 -2.970 -0.139 1.00 0.61 H new ATOM 0 HG2 LYS A 18 -8.539 -4.875 -2.335 1.00 1.11 H new ATOM 0 HG3 LYS A 18 -9.681 -3.642 -1.839 1.00 1.11 H new ATOM 0 HD2 LYS A 18 -8.343 -1.877 -2.610 1.00 2.68 H new ATOM 0 HD3 LYS A 18 -6.847 -2.759 -2.377 1.00 2.68 H new ATOM 0 HE2 LYS A 18 -8.840 -3.634 -4.497 1.00 3.56 H new ATOM 0 HE3 LYS A 18 -7.707 -2.337 -4.822 1.00 3.56 H new ATOM 0 HZ1 LYS A 18 -7.016 -4.653 -5.468 1.00 4.90 H new ATOM 0 HZ2 LYS A 18 -5.891 -3.759 -4.564 1.00 4.90 H new ATOM 0 HZ3 LYS A 18 -6.813 -4.970 -3.813 1.00 4.90 H new ATOM 233 N GLU A 19 -4.839 -4.284 -1.393 1.00 0.49 N ATOM 234 CA GLU A 19 -3.836 -4.457 -2.428 1.00 0.56 C ATOM 235 C GLU A 19 -2.990 -5.692 -2.145 1.00 0.54 C ATOM 236 O GLU A 19 -2.948 -6.590 -2.978 1.00 0.66 O ATOM 237 CB GLU A 19 -3.059 -3.153 -2.627 1.00 0.70 C ATOM 238 CG GLU A 19 -2.325 -3.134 -3.976 1.00 1.76 C ATOM 239 CD GLU A 19 -3.238 -3.067 -5.193 1.00 1.65 C ATOM 240 OE1 GLU A 19 -4.480 -3.097 -5.026 1.00 2.20 O ATOM 241 OE2 GLU A 19 -2.711 -2.850 -6.300 1.00 2.41 O ATOM 0 H GLU A 19 -4.616 -3.579 -0.691 1.00 0.49 H new ATOM 0 HA GLU A 19 -4.303 -4.658 -3.392 1.00 0.56 H new ATOM 0 HB2 GLU A 19 -3.745 -2.308 -2.573 1.00 0.70 H new ATOM 0 HB3 GLU A 19 -2.339 -3.031 -1.818 1.00 0.70 H new ATOM 0 HG2 GLU A 19 -1.651 -2.278 -3.996 1.00 1.76 H new ATOM 0 HG3 GLU A 19 -1.706 -4.028 -4.051 1.00 1.76 H new ATOM 248 N PHE A 20 -2.366 -5.787 -0.972 1.00 0.51 N ATOM 249 CA PHE A 20 -1.440 -6.871 -0.652 1.00 0.58 C ATOM 250 C PHE A 20 -2.055 -8.245 -0.928 1.00 0.59 C ATOM 251 O PHE A 20 -1.411 -9.101 -1.532 1.00 0.69 O ATOM 252 CB PHE A 20 -0.971 -6.731 0.800 1.00 0.66 C ATOM 253 CG PHE A 20 0.148 -7.669 1.231 1.00 0.69 C ATOM 254 CD1 PHE A 20 -0.144 -8.999 1.588 1.00 0.74 C ATOM 255 CD2 PHE A 20 1.461 -7.183 1.373 1.00 0.82 C ATOM 256 CE1 PHE A 20 0.858 -9.827 2.121 1.00 0.76 C ATOM 257 CE2 PHE A 20 2.467 -8.014 1.897 1.00 0.89 C ATOM 258 CZ PHE A 20 2.163 -9.333 2.280 1.00 0.80 C ATOM 0 H PHE A 20 -2.489 -5.113 -0.216 1.00 0.51 H new ATOM 0 HA PHE A 20 -0.571 -6.794 -1.305 1.00 0.58 H new ATOM 0 HB2 PHE A 20 -0.639 -5.705 0.957 1.00 0.66 H new ATOM 0 HB3 PHE A 20 -1.827 -6.893 1.455 1.00 0.66 H new ATOM 0 HD1 PHE A 20 -1.143 -9.385 1.451 1.00 0.74 H new ATOM 0 HD2 PHE A 20 1.696 -6.171 1.079 1.00 0.82 H new ATOM 0 HE1 PHE A 20 0.625 -10.842 2.408 1.00 0.76 H new ATOM 0 HE2 PHE A 20 3.474 -7.639 2.006 1.00 0.89 H new ATOM 0 HZ PHE A 20 2.933 -9.966 2.696 1.00 0.80 H new ATOM 268 N HIS A 21 -3.304 -8.458 -0.497 1.00 0.57 N ATOM 269 CA HIS A 21 -4.009 -9.717 -0.656 1.00 0.63 C ATOM 270 C HIS A 21 -4.746 -9.839 -2.001 1.00 0.58 C ATOM 271 O HIS A 21 -5.527 -10.768 -2.187 1.00 1.34 O ATOM 272 CB HIS A 21 -4.920 -9.950 0.557 1.00 1.07 C ATOM 273 CG HIS A 21 -4.130 -10.174 1.824 1.00 2.60 C ATOM 274 ND1 HIS A 21 -3.652 -11.388 2.265 1.00 3.49 N ATOM 275 CD2 HIS A 21 -3.611 -9.207 2.642 1.00 4.16 C ATOM 276 CE1 HIS A 21 -2.867 -11.153 3.330 1.00 5.10 C ATOM 277 NE2 HIS A 21 -2.799 -9.837 3.595 1.00 5.62 N ATOM 0 H HIS A 21 -3.854 -7.743 -0.021 1.00 0.57 H new ATOM 0 HA HIS A 21 -3.270 -10.518 -0.688 1.00 0.63 H new ATOM 0 HB2 HIS A 21 -5.577 -9.090 0.687 1.00 1.07 H new ATOM 0 HB3 HIS A 21 -5.558 -10.814 0.370 1.00 1.07 H new ATOM 0 HD1 HIS A 21 -3.857 -12.300 1.857 1.00 3.49 H new ATOM 0 HD2 HIS A 21 -3.795 -8.145 2.566 1.00 4.16 H new ATOM 0 HE1 HIS A 21 -2.359 -11.919 3.897 1.00 5.10 H new ATOM 285 N PHE A 22 -4.490 -8.924 -2.941 1.00 0.71 N ATOM 286 CA PHE A 22 -5.004 -8.931 -4.307 1.00 0.63 C ATOM 287 C PHE A 22 -3.830 -9.122 -5.263 1.00 0.63 C ATOM 288 O PHE A 22 -3.766 -10.110 -5.989 1.00 0.85 O ATOM 289 CB PHE A 22 -5.720 -7.599 -4.551 1.00 0.66 C ATOM 290 CG PHE A 22 -5.967 -7.200 -5.991 1.00 0.82 C ATOM 291 CD1 PHE A 22 -6.950 -7.858 -6.750 1.00 1.15 C ATOM 292 CD2 PHE A 22 -5.225 -6.148 -6.565 1.00 1.18 C ATOM 293 CE1 PHE A 22 -7.196 -7.460 -8.076 1.00 1.42 C ATOM 294 CE2 PHE A 22 -5.483 -5.740 -7.884 1.00 1.44 C ATOM 295 CZ PHE A 22 -6.468 -6.397 -8.640 1.00 1.44 C ATOM 0 H PHE A 22 -3.889 -8.121 -2.757 1.00 0.71 H new ATOM 0 HA PHE A 22 -5.713 -9.743 -4.470 1.00 0.63 H new ATOM 0 HB2 PHE A 22 -6.682 -7.634 -4.040 1.00 0.66 H new ATOM 0 HB3 PHE A 22 -5.136 -6.810 -4.077 1.00 0.66 H new ATOM 0 HD1 PHE A 22 -7.516 -8.669 -6.315 1.00 1.15 H new ATOM 0 HD2 PHE A 22 -4.456 -5.654 -5.989 1.00 1.18 H new ATOM 0 HE1 PHE A 22 -7.945 -7.971 -8.662 1.00 1.42 H new ATOM 0 HE2 PHE A 22 -4.925 -4.923 -8.316 1.00 1.44 H new ATOM 0 HZ PHE A 22 -6.666 -6.086 -9.655 1.00 1.44 H new ATOM 305 N ASN A 23 -2.888 -8.177 -5.244 1.00 0.65 N ATOM 306 CA ASN A 23 -1.651 -8.221 -5.978 1.00 0.77 C ATOM 307 C ASN A 23 -0.563 -7.808 -4.992 1.00 0.82 C ATOM 308 O ASN A 23 -0.622 -6.723 -4.415 1.00 1.29 O ATOM 309 CB ASN A 23 -1.715 -7.247 -7.163 1.00 0.99 C ATOM 310 CG ASN A 23 -0.303 -6.933 -7.627 1.00 1.41 C ATOM 311 OD1 ASN A 23 0.368 -6.067 -6.877 1.00 2.14 O flip ATOM 312 ND2 ASN A 23 0.207 -7.538 -8.561 1.00 1.27 N flip ATOM 0 H ASN A 23 -2.984 -7.328 -4.687 1.00 0.65 H new ATOM 0 HA ASN A 23 -1.452 -9.212 -6.385 1.00 0.77 H new ATOM 0 HB2 ASN A 23 -2.290 -7.685 -7.979 1.00 0.99 H new ATOM 0 HB3 ASN A 23 -2.226 -6.330 -6.869 1.00 0.99 H new ATOM 0 HD21 ASN A 23 -0.350 -8.194 -9.109 1.00 1.27 H new ATOM 0 HD22 ASN A 23 1.189 -7.386 -8.792 1.00 1.27 H new ATOM 319 N ARG A 24 0.484 -8.617 -4.881 1.00 0.67 N ATOM 320 CA ARG A 24 1.631 -8.283 -4.061 1.00 0.79 C ATOM 321 C ARG A 24 2.549 -7.253 -4.725 1.00 0.92 C ATOM 322 O ARG A 24 2.858 -6.217 -4.144 1.00 1.38 O ATOM 323 CB ARG A 24 2.407 -9.564 -3.799 1.00 0.88 C ATOM 324 CG ARG A 24 1.694 -10.409 -2.734 1.00 1.14 C ATOM 325 CD ARG A 24 2.164 -11.866 -2.780 1.00 1.37 C ATOM 326 NE ARG A 24 3.601 -11.992 -2.495 1.00 2.62 N ATOM 327 CZ ARG A 24 4.142 -12.134 -1.278 1.00 3.89 C ATOM 328 NH1 ARG A 24 3.381 -12.028 -0.183 1.00 3.99 N ATOM 329 NH2 ARG A 24 5.451 -12.382 -1.183 1.00 5.70 N ATOM 0 H ARG A 24 0.557 -9.517 -5.356 1.00 0.67 H new ATOM 0 HA ARG A 24 1.274 -7.834 -3.134 1.00 0.79 H new ATOM 0 HB2 ARG A 24 2.502 -10.135 -4.723 1.00 0.88 H new ATOM 0 HB3 ARG A 24 3.417 -9.324 -3.467 1.00 0.88 H new ATOM 0 HG2 ARG A 24 1.887 -9.992 -1.745 1.00 1.14 H new ATOM 0 HG3 ARG A 24 0.616 -10.366 -2.893 1.00 1.14 H new ATOM 0 HD2 ARG A 24 1.598 -12.452 -2.056 1.00 1.37 H new ATOM 0 HD3 ARG A 24 1.952 -12.284 -3.764 1.00 1.37 H new ATOM 0 HE ARG A 24 4.239 -11.969 -3.290 1.00 2.62 H new ATOM 0 HH11 ARG A 24 2.383 -11.838 -0.272 1.00 3.99 H new ATOM 0 HH12 ARG A 24 3.799 -12.137 0.741 1.00 3.99 H new ATOM 0 HH21 ARG A 24 6.018 -12.460 -2.027 1.00 5.70 H new ATOM 0 HH22 ARG A 24 5.884 -12.494 -0.266 1.00 5.70 H new ATOM 343 N TYR A 25 3.075 -7.585 -5.905 1.00 0.88 N ATOM 344 CA TYR A 25 4.200 -6.868 -6.492 1.00 1.03 C ATOM 345 C TYR A 25 3.652 -5.706 -7.315 1.00 1.00 C ATOM 346 O TYR A 25 2.889 -5.928 -8.248 1.00 1.29 O ATOM 347 CB TYR A 25 5.048 -7.849 -7.310 1.00 1.20 C ATOM 348 CG TYR A 25 5.550 -9.020 -6.480 1.00 1.38 C ATOM 349 CD1 TYR A 25 6.636 -8.840 -5.604 1.00 1.62 C ATOM 350 CD2 TYR A 25 4.826 -10.228 -6.450 1.00 1.67 C ATOM 351 CE1 TYR A 25 6.983 -9.851 -4.690 1.00 1.80 C ATOM 352 CE2 TYR A 25 5.149 -11.222 -5.509 1.00 1.90 C ATOM 353 CZ TYR A 25 6.231 -11.035 -4.632 1.00 1.82 C ATOM 354 OH TYR A 25 6.509 -11.975 -3.678 1.00 2.11 O ATOM 0 H TYR A 25 2.732 -8.357 -6.477 1.00 0.88 H new ATOM 0 HA TYR A 25 4.857 -6.447 -5.730 1.00 1.03 H new ATOM 0 HB2 TYR A 25 4.457 -8.227 -8.144 1.00 1.20 H new ATOM 0 HB3 TYR A 25 5.900 -7.319 -7.737 1.00 1.20 H new ATOM 0 HD1 TYR A 25 7.205 -7.923 -5.633 1.00 1.62 H new ATOM 0 HD2 TYR A 25 4.021 -10.391 -7.151 1.00 1.67 H new ATOM 0 HE1 TYR A 25 7.829 -9.716 -4.032 1.00 1.80 H new ATOM 0 HE2 TYR A 25 4.565 -12.129 -5.460 1.00 1.90 H new ATOM 0 HH TYR A 25 7.387 -11.791 -3.283 1.00 2.11 H new ATOM 364 N LEU A 26 3.928 -4.471 -6.900 1.00 0.86 N ATOM 365 CA LEU A 26 3.151 -3.324 -7.336 1.00 0.79 C ATOM 366 C LEU A 26 3.735 -2.760 -8.632 1.00 1.02 C ATOM 367 O LEU A 26 4.933 -2.490 -8.705 1.00 1.30 O ATOM 368 CB LEU A 26 3.207 -2.244 -6.253 1.00 0.84 C ATOM 369 CG LEU A 26 2.371 -2.566 -5.005 1.00 1.07 C ATOM 370 CD1 LEU A 26 2.586 -1.468 -3.960 1.00 1.38 C ATOM 371 CD2 LEU A 26 0.870 -2.682 -5.273 1.00 1.23 C ATOM 0 H LEU A 26 4.689 -4.244 -6.259 1.00 0.86 H new ATOM 0 HA LEU A 26 2.120 -3.632 -7.509 1.00 0.79 H new ATOM 0 HB2 LEU A 26 4.245 -2.097 -5.954 1.00 0.84 H new ATOM 0 HB3 LEU A 26 2.861 -1.301 -6.676 1.00 0.84 H new ATOM 0 HG LEU A 26 2.711 -3.541 -4.656 1.00 1.07 H new ATOM 0 HD11 LEU A 26 1.995 -1.691 -3.071 1.00 1.38 H new ATOM 0 HD12 LEU A 26 3.642 -1.423 -3.692 1.00 1.38 H new ATOM 0 HD13 LEU A 26 2.275 -0.508 -4.372 1.00 1.38 H new ATOM 0 HD21 LEU A 26 0.351 -2.911 -4.342 1.00 1.23 H new ATOM 0 HD22 LEU A 26 0.498 -1.739 -5.674 1.00 1.23 H new ATOM 0 HD23 LEU A 26 0.690 -3.479 -5.994 1.00 1.23 H new ATOM 383 N THR A 27 2.892 -2.522 -9.638 1.00 1.17 N ATOM 384 CA THR A 27 3.287 -1.842 -10.861 1.00 1.52 C ATOM 385 C THR A 27 3.380 -0.337 -10.579 1.00 1.39 C ATOM 386 O THR A 27 2.541 0.210 -9.865 1.00 2.09 O ATOM 387 CB THR A 27 2.262 -2.178 -11.952 1.00 1.98 C ATOM 388 OG1 THR A 27 0.955 -2.010 -11.438 1.00 3.85 O ATOM 389 CG2 THR A 27 2.420 -3.634 -12.400 1.00 1.77 C ATOM 0 H THR A 27 1.911 -2.800 -9.622 1.00 1.17 H new ATOM 0 HA THR A 27 4.266 -2.170 -11.210 1.00 1.52 H new ATOM 0 HB THR A 27 2.428 -1.513 -12.800 1.00 1.98 H new ATOM 0 HG1 THR A 27 0.300 -2.223 -12.135 1.00 3.85 H new ATOM 0 HG21 THR A 27 1.686 -3.858 -13.174 1.00 1.77 H new ATOM 0 HG22 THR A 27 3.424 -3.786 -12.797 1.00 1.77 H new ATOM 0 HG23 THR A 27 2.262 -4.296 -11.548 1.00 1.77 H new ATOM 397 N ARG A 28 4.411 0.337 -11.109 1.00 1.11 N ATOM 398 CA ARG A 28 4.792 1.695 -10.713 1.00 0.97 C ATOM 399 C ARG A 28 3.610 2.668 -10.694 1.00 0.71 C ATOM 400 O ARG A 28 3.504 3.490 -9.778 1.00 0.70 O ATOM 401 CB ARG A 28 5.936 2.211 -11.609 1.00 1.18 C ATOM 402 CG ARG A 28 6.662 3.434 -11.020 1.00 1.71 C ATOM 403 CD ARG A 28 6.011 4.792 -11.352 1.00 2.68 C ATOM 404 NE ARG A 28 6.485 5.870 -10.466 1.00 3.88 N ATOM 405 CZ ARG A 28 6.203 5.986 -9.155 1.00 5.29 C ATOM 406 NH1 ARG A 28 5.448 5.071 -8.543 1.00 5.97 N ATOM 407 NH2 ARG A 28 6.678 7.019 -8.451 1.00 6.70 N ATOM 0 H ARG A 28 5.011 -0.054 -11.835 1.00 1.11 H new ATOM 0 HA ARG A 28 5.148 1.642 -9.684 1.00 0.97 H new ATOM 0 HB2 ARG A 28 6.657 1.409 -11.765 1.00 1.18 H new ATOM 0 HB3 ARG A 28 5.533 2.472 -12.588 1.00 1.18 H new ATOM 0 HG2 ARG A 28 6.709 3.324 -9.937 1.00 1.71 H new ATOM 0 HG3 ARG A 28 7.689 3.440 -11.385 1.00 1.71 H new ATOM 0 HD2 ARG A 28 6.229 5.053 -12.388 1.00 2.68 H new ATOM 0 HD3 ARG A 28 4.928 4.704 -11.266 1.00 2.68 H new ATOM 0 HE ARG A 28 7.077 6.589 -10.881 1.00 3.88 H new ATOM 0 HH11 ARG A 28 5.081 4.278 -9.069 1.00 5.97 H new ATOM 0 HH12 ARG A 28 5.238 5.165 -7.549 1.00 5.97 H new ATOM 0 HH21 ARG A 28 7.257 7.724 -8.907 1.00 6.70 H new ATOM 0 HH22 ARG A 28 6.461 7.102 -7.458 1.00 6.70 H new ATOM 421 N ARG A 29 2.759 2.612 -11.723 1.00 0.72 N ATOM 422 CA ARG A 29 1.611 3.498 -11.849 1.00 0.72 C ATOM 423 C ARG A 29 0.540 3.146 -10.818 1.00 0.68 C ATOM 424 O ARG A 29 -0.032 4.050 -10.206 1.00 0.69 O ATOM 425 CB ARG A 29 1.069 3.464 -13.287 1.00 0.98 C ATOM 426 CG ARG A 29 -0.174 4.343 -13.521 1.00 1.31 C ATOM 427 CD ARG A 29 0.066 5.847 -13.316 1.00 2.56 C ATOM 428 NE ARG A 29 -1.188 6.602 -13.510 1.00 2.99 N ATOM 429 CZ ARG A 29 -1.915 7.194 -12.544 1.00 3.81 C ATOM 430 NH1 ARG A 29 -1.398 7.461 -11.346 1.00 4.82 N ATOM 431 NH2 ARG A 29 -3.198 7.501 -12.738 1.00 4.30 N ATOM 0 H ARG A 29 2.852 1.947 -12.491 1.00 0.72 H new ATOM 0 HA ARG A 29 1.926 4.521 -11.642 1.00 0.72 H new ATOM 0 HB2 ARG A 29 1.858 3.784 -13.967 1.00 0.98 H new ATOM 0 HB3 ARG A 29 0.824 2.434 -13.545 1.00 0.98 H new ATOM 0 HG2 ARG A 29 -0.534 4.180 -14.537 1.00 1.31 H new ATOM 0 HG3 ARG A 29 -0.966 4.018 -12.846 1.00 1.31 H new ATOM 0 HD2 ARG A 29 0.454 6.026 -12.313 1.00 2.56 H new ATOM 0 HD3 ARG A 29 0.822 6.200 -14.018 1.00 2.56 H new ATOM 0 HE ARG A 29 -1.536 6.683 -14.465 1.00 2.99 H new ATOM 0 HH11 ARG A 29 -0.429 7.216 -11.143 1.00 4.82 H new ATOM 0 HH12 ARG A 29 -1.971 7.910 -10.632 1.00 4.82 H new ATOM 0 HH21 ARG A 29 -3.644 7.287 -13.630 1.00 4.30 H new ATOM 0 HH22 ARG A 29 -3.733 7.949 -11.994 1.00 4.30 H new ATOM 445 N ARG A 30 0.274 1.852 -10.595 1.00 0.72 N ATOM 446 CA ARG A 30 -0.636 1.453 -9.541 1.00 0.70 C ATOM 447 C ARG A 30 -0.080 1.979 -8.223 1.00 0.51 C ATOM 448 O ARG A 30 -0.819 2.582 -7.473 1.00 0.49 O ATOM 449 CB ARG A 30 -0.848 -0.062 -9.537 1.00 0.83 C ATOM 450 CG ARG A 30 -1.662 -0.551 -8.334 1.00 1.00 C ATOM 451 CD ARG A 30 -3.002 0.174 -8.102 1.00 1.24 C ATOM 452 NE ARG A 30 -3.714 -0.430 -6.963 1.00 1.16 N ATOM 453 CZ ARG A 30 -4.558 0.175 -6.103 1.00 1.71 C ATOM 454 NH1 ARG A 30 -4.861 1.472 -6.223 1.00 2.79 N ATOM 455 NH2 ARG A 30 -5.105 -0.520 -5.109 1.00 2.09 N ATOM 0 H ARG A 30 0.676 1.081 -11.129 1.00 0.72 H new ATOM 0 HA ARG A 30 -1.625 1.881 -9.703 1.00 0.70 H new ATOM 0 HB2 ARG A 30 -1.357 -0.354 -10.456 1.00 0.83 H new ATOM 0 HB3 ARG A 30 0.122 -0.559 -9.538 1.00 0.83 H new ATOM 0 HG2 ARG A 30 -1.862 -1.615 -8.461 1.00 1.00 H new ATOM 0 HG3 ARG A 30 -1.052 -0.446 -7.437 1.00 1.00 H new ATOM 0 HD2 ARG A 30 -2.823 1.232 -7.910 1.00 1.24 H new ATOM 0 HD3 ARG A 30 -3.618 0.113 -8.999 1.00 1.24 H new ATOM 0 HE ARG A 30 -3.549 -1.424 -6.806 1.00 1.16 H new ATOM 0 HH11 ARG A 30 -4.451 2.024 -6.977 1.00 2.79 H new ATOM 0 HH12 ARG A 30 -5.502 1.909 -5.561 1.00 2.79 H new ATOM 0 HH21 ARG A 30 -4.886 -1.510 -4.998 1.00 2.09 H new ATOM 0 HH22 ARG A 30 -5.744 -0.063 -4.458 1.00 2.09 H new ATOM 469 N ARG A 31 1.212 1.814 -7.951 1.00 0.52 N ATOM 470 CA ARG A 31 1.908 2.275 -6.776 1.00 0.57 C ATOM 471 C ARG A 31 1.606 3.765 -6.523 1.00 0.52 C ATOM 472 O ARG A 31 1.384 4.166 -5.381 1.00 0.67 O ATOM 473 CB ARG A 31 3.391 2.054 -7.124 1.00 0.91 C ATOM 474 CG ARG A 31 4.125 1.372 -6.001 1.00 1.57 C ATOM 475 CD ARG A 31 4.207 2.196 -4.745 1.00 0.99 C ATOM 476 NE ARG A 31 5.422 3.004 -4.809 1.00 1.75 N ATOM 477 CZ ARG A 31 6.273 3.262 -3.820 1.00 2.50 C ATOM 478 NH1 ARG A 31 5.954 2.928 -2.575 1.00 3.15 N ATOM 479 NH2 ARG A 31 7.391 3.928 -4.108 1.00 3.47 N ATOM 0 H ARG A 31 1.832 1.321 -8.594 1.00 0.52 H new ATOM 0 HA ARG A 31 1.613 1.753 -5.866 1.00 0.57 H new ATOM 0 HB2 ARG A 31 3.468 1.451 -8.029 1.00 0.91 H new ATOM 0 HB3 ARG A 31 3.862 3.013 -7.339 1.00 0.91 H new ATOM 0 HG2 ARG A 31 3.629 0.428 -5.774 1.00 1.57 H new ATOM 0 HG3 ARG A 31 5.135 1.130 -6.333 1.00 1.57 H new ATOM 0 HD2 ARG A 31 3.329 2.836 -4.652 1.00 0.99 H new ATOM 0 HD3 ARG A 31 4.225 1.550 -3.867 1.00 0.99 H new ATOM 0 HE ARG A 31 5.643 3.417 -5.715 1.00 1.75 H new ATOM 0 HH11 ARG A 31 5.060 2.476 -2.381 1.00 3.15 H new ATOM 0 HH12 ARG A 31 6.603 3.123 -1.812 1.00 3.15 H new ATOM 0 HH21 ARG A 31 7.575 4.225 -5.066 1.00 3.47 H new ATOM 0 HH22 ARG A 31 8.063 4.140 -3.370 1.00 3.47 H new ATOM 493 N ILE A 32 1.569 4.592 -7.575 1.00 0.45 N ATOM 494 CA ILE A 32 1.055 5.951 -7.424 1.00 0.52 C ATOM 495 C ILE A 32 -0.424 5.912 -7.054 1.00 0.59 C ATOM 496 O ILE A 32 -0.838 6.566 -6.105 1.00 0.73 O ATOM 497 CB ILE A 32 1.286 6.810 -8.684 1.00 0.63 C ATOM 498 CG1 ILE A 32 2.751 7.236 -8.832 1.00 0.66 C ATOM 499 CG2 ILE A 32 0.395 8.060 -8.691 1.00 0.93 C ATOM 500 CD1 ILE A 32 3.251 8.170 -7.721 1.00 0.80 C ATOM 0 H ILE A 32 1.881 4.349 -8.515 1.00 0.45 H new ATOM 0 HA ILE A 32 1.613 6.426 -6.617 1.00 0.52 H new ATOM 0 HB ILE A 32 1.019 6.177 -9.530 1.00 0.63 H new ATOM 0 HG12 ILE A 32 3.377 6.344 -8.850 1.00 0.66 H new ATOM 0 HG13 ILE A 32 2.877 7.734 -9.794 1.00 0.66 H new ATOM 0 HG21 ILE A 32 0.587 8.639 -9.594 1.00 0.93 H new ATOM 0 HG22 ILE A 32 -0.653 7.760 -8.668 1.00 0.93 H new ATOM 0 HG23 ILE A 32 0.617 8.670 -7.815 1.00 0.93 H new ATOM 0 HD11 ILE A 32 4.296 8.423 -7.901 1.00 0.80 H new ATOM 0 HD12 ILE A 32 2.653 9.081 -7.715 1.00 0.80 H new ATOM 0 HD13 ILE A 32 3.160 7.670 -6.757 1.00 0.80 H new ATOM 512 N GLU A 33 -1.245 5.202 -7.822 1.00 0.56 N ATOM 513 CA GLU A 33 -2.679 5.270 -7.690 1.00 0.62 C ATOM 514 C GLU A 33 -3.146 4.764 -6.316 1.00 0.55 C ATOM 515 O GLU A 33 -4.086 5.323 -5.764 1.00 0.62 O ATOM 516 CB GLU A 33 -3.240 4.396 -8.811 1.00 0.72 C ATOM 517 CG GLU A 33 -3.533 5.217 -10.062 1.00 1.06 C ATOM 518 CD GLU A 33 -4.307 6.507 -9.824 1.00 2.99 C ATOM 519 OE1 GLU A 33 -5.427 6.422 -9.293 1.00 3.70 O ATOM 520 OE2 GLU A 33 -3.728 7.574 -10.159 1.00 4.34 O ATOM 0 H GLU A 33 -0.925 4.565 -8.552 1.00 0.56 H new ATOM 0 HA GLU A 33 -3.030 6.299 -7.765 1.00 0.62 H new ATOM 0 HB2 GLU A 33 -2.527 3.607 -9.050 1.00 0.72 H new ATOM 0 HB3 GLU A 33 -4.154 3.908 -8.472 1.00 0.72 H new ATOM 0 HG2 GLU A 33 -2.588 5.463 -10.545 1.00 1.06 H new ATOM 0 HG3 GLU A 33 -4.096 4.598 -10.760 1.00 1.06 H new ATOM 527 N ILE A 34 -2.527 3.732 -5.727 1.00 0.51 N ATOM 528 CA ILE A 34 -2.750 3.409 -4.335 1.00 0.54 C ATOM 529 C ILE A 34 -2.373 4.623 -3.485 1.00 0.51 C ATOM 530 O ILE A 34 -3.187 5.057 -2.678 1.00 0.53 O ATOM 531 CB ILE A 34 -2.109 2.059 -3.929 1.00 0.59 C ATOM 532 CG1 ILE A 34 -1.788 1.996 -2.436 1.00 0.72 C ATOM 533 CG2 ILE A 34 -0.844 1.647 -4.669 1.00 0.55 C ATOM 534 CD1 ILE A 34 -1.793 0.568 -1.887 1.00 1.14 C ATOM 0 H ILE A 34 -1.870 3.114 -6.204 1.00 0.51 H new ATOM 0 HA ILE A 34 -3.807 3.220 -4.148 1.00 0.54 H new ATOM 0 HB ILE A 34 -2.894 1.358 -4.215 1.00 0.59 H new ATOM 0 HG12 ILE A 34 -0.810 2.444 -2.260 1.00 0.72 H new ATOM 0 HG13 ILE A 34 -2.516 2.594 -1.887 1.00 0.72 H new ATOM 0 HG21 ILE A 34 -0.498 0.685 -4.290 1.00 0.55 H new ATOM 0 HG22 ILE A 34 -1.057 1.562 -5.735 1.00 0.55 H new ATOM 0 HG23 ILE A 34 -0.070 2.398 -4.513 1.00 0.55 H new ATOM 0 HD11 ILE A 34 -1.559 0.587 -0.823 1.00 1.14 H new ATOM 0 HD12 ILE A 34 -2.778 0.125 -2.034 1.00 1.14 H new ATOM 0 HD13 ILE A 34 -1.046 -0.027 -2.413 1.00 1.14 H new ATOM 546 N ALA A 35 -1.199 5.234 -3.680 1.00 0.52 N ATOM 547 CA ALA A 35 -0.838 6.414 -2.900 1.00 0.60 C ATOM 548 C ALA A 35 -1.885 7.532 -2.994 1.00 0.67 C ATOM 549 O ALA A 35 -2.231 8.111 -1.964 1.00 0.78 O ATOM 550 CB ALA A 35 0.573 6.894 -3.257 1.00 0.65 C ATOM 0 H ALA A 35 -0.498 4.936 -4.358 1.00 0.52 H new ATOM 0 HA ALA A 35 -0.827 6.118 -1.851 1.00 0.60 H new ATOM 0 HB1 ALA A 35 0.819 7.774 -2.663 1.00 0.65 H new ATOM 0 HB2 ALA A 35 1.291 6.102 -3.046 1.00 0.65 H new ATOM 0 HB3 ALA A 35 0.614 7.148 -4.316 1.00 0.65 H new ATOM 556 N HIS A 36 -2.424 7.797 -4.192 1.00 0.67 N ATOM 557 CA HIS A 36 -3.570 8.682 -4.391 1.00 0.73 C ATOM 558 C HIS A 36 -4.774 8.206 -3.581 1.00 0.76 C ATOM 559 O HIS A 36 -5.340 8.969 -2.803 1.00 0.83 O ATOM 560 CB HIS A 36 -3.972 8.754 -5.875 1.00 0.77 C ATOM 561 CG HIS A 36 -2.970 9.384 -6.804 1.00 0.73 C ATOM 562 ND1 HIS A 36 -2.974 9.281 -8.179 1.00 0.86 N ATOM 563 CD2 HIS A 36 -2.038 10.326 -6.460 1.00 0.76 C ATOM 564 CE1 HIS A 36 -2.057 10.144 -8.645 1.00 0.83 C ATOM 565 NE2 HIS A 36 -1.451 10.795 -7.639 1.00 0.82 N ATOM 0 H HIS A 36 -2.068 7.395 -5.059 1.00 0.67 H new ATOM 0 HA HIS A 36 -3.268 9.673 -4.052 1.00 0.73 H new ATOM 0 HB2 HIS A 36 -4.174 7.742 -6.225 1.00 0.77 H new ATOM 0 HB3 HIS A 36 -4.906 9.310 -5.950 1.00 0.77 H new ATOM 0 HD1 HIS A 36 -3.564 8.664 -8.738 1.00 0.86 H new ATOM 0 HD2 HIS A 36 -1.799 10.649 -5.457 1.00 0.76 H new ATOM 0 HE1 HIS A 36 -1.836 10.295 -9.691 1.00 0.83 H new ATOM 573 N ALA A 37 -5.172 6.948 -3.785 1.00 0.70 N ATOM 574 CA ALA A 37 -6.339 6.349 -3.160 1.00 0.71 C ATOM 575 C ALA A 37 -6.244 6.427 -1.641 1.00 0.74 C ATOM 576 O ALA A 37 -7.262 6.621 -0.980 1.00 0.82 O ATOM 577 CB ALA A 37 -6.510 4.897 -3.615 1.00 0.67 C ATOM 0 H ALA A 37 -4.676 6.308 -4.405 1.00 0.70 H new ATOM 0 HA ALA A 37 -7.217 6.914 -3.474 1.00 0.71 H new ATOM 0 HB1 ALA A 37 -7.389 4.467 -3.136 1.00 0.67 H new ATOM 0 HB2 ALA A 37 -6.636 4.867 -4.697 1.00 0.67 H new ATOM 0 HB3 ALA A 37 -5.627 4.322 -3.336 1.00 0.67 H new ATOM 583 N LEU A 38 -5.040 6.289 -1.078 1.00 0.68 N ATOM 584 CA LEU A 38 -4.869 6.463 0.349 1.00 0.67 C ATOM 585 C LEU A 38 -4.955 7.954 0.645 1.00 0.55 C ATOM 586 O LEU A 38 -5.655 8.382 1.559 1.00 0.58 O ATOM 587 CB LEU A 38 -3.554 5.889 0.864 1.00 0.71 C ATOM 588 CG LEU A 38 -3.151 4.475 0.420 1.00 1.13 C ATOM 589 CD1 LEU A 38 -2.266 3.824 1.478 1.00 1.87 C ATOM 590 CD2 LEU A 38 -4.331 3.539 0.169 1.00 1.40 C ATOM 0 H LEU A 38 -4.187 6.061 -1.588 1.00 0.68 H new ATOM 0 HA LEU A 38 -5.654 5.912 0.867 1.00 0.67 H new ATOM 0 HB2 LEU A 38 -2.756 6.570 0.568 1.00 0.71 H new ATOM 0 HB3 LEU A 38 -3.592 5.897 1.953 1.00 0.71 H new ATOM 0 HG LEU A 38 -2.626 4.613 -0.525 1.00 1.13 H new ATOM 0 HD11 LEU A 38 -1.987 2.822 1.152 1.00 1.87 H new ATOM 0 HD12 LEU A 38 -1.367 4.424 1.619 1.00 1.87 H new ATOM 0 HD13 LEU A 38 -2.811 3.761 2.420 1.00 1.87 H new ATOM 0 HD21 LEU A 38 -3.961 2.562 -0.141 1.00 1.40 H new ATOM 0 HD22 LEU A 38 -4.913 3.433 1.085 1.00 1.40 H new ATOM 0 HD23 LEU A 38 -4.963 3.953 -0.617 1.00 1.40 H new ATOM 602 N SER A 39 -4.195 8.706 -0.146 1.00 0.56 N ATOM 603 CA SER A 39 -3.694 10.046 0.047 1.00 0.57 C ATOM 604 C SER A 39 -2.529 10.038 1.035 1.00 0.49 C ATOM 605 O SER A 39 -2.602 10.567 2.142 1.00 0.63 O ATOM 606 CB SER A 39 -4.774 11.128 0.190 1.00 0.79 C ATOM 607 OG SER A 39 -5.501 11.063 1.400 1.00 1.79 O ATOM 0 H SER A 39 -3.883 8.336 -1.044 1.00 0.56 H new ATOM 0 HA SER A 39 -3.252 10.398 -0.885 1.00 0.57 H new ATOM 0 HB2 SER A 39 -4.303 12.108 0.114 1.00 0.79 H new ATOM 0 HB3 SER A 39 -5.470 11.043 -0.644 1.00 0.79 H new ATOM 0 HG SER A 39 -5.732 10.130 1.593 1.00 1.79 H new ATOM 613 N LEU A 40 -1.434 9.405 0.601 1.00 0.61 N ATOM 614 CA LEU A 40 -0.155 9.372 1.276 1.00 0.72 C ATOM 615 C LEU A 40 0.966 9.551 0.251 1.00 0.60 C ATOM 616 O LEU A 40 0.714 9.622 -0.948 1.00 0.89 O ATOM 617 CB LEU A 40 -0.034 8.043 2.019 1.00 0.85 C ATOM 618 CG LEU A 40 -0.559 8.124 3.456 1.00 1.31 C ATOM 619 CD1 LEU A 40 -0.477 6.730 4.074 1.00 1.67 C ATOM 620 CD2 LEU A 40 0.220 9.119 4.328 1.00 1.64 C ATOM 0 H LEU A 40 -1.427 8.880 -0.273 1.00 0.61 H new ATOM 0 HA LEU A 40 -0.075 10.184 1.999 1.00 0.72 H new ATOM 0 HB2 LEU A 40 -0.586 7.276 1.477 1.00 0.85 H new ATOM 0 HB3 LEU A 40 1.011 7.733 2.034 1.00 0.85 H new ATOM 0 HG LEU A 40 -1.587 8.485 3.417 1.00 1.31 H new ATOM 0 HD11 LEU A 40 -0.846 6.764 5.099 1.00 1.67 H new ATOM 0 HD12 LEU A 40 -1.085 6.038 3.492 1.00 1.67 H new ATOM 0 HD13 LEU A 40 0.559 6.392 4.073 1.00 1.67 H new ATOM 0 HD21 LEU A 40 -0.201 9.129 5.333 1.00 1.64 H new ATOM 0 HD22 LEU A 40 1.267 8.819 4.376 1.00 1.64 H new ATOM 0 HD23 LEU A 40 0.148 10.116 3.894 1.00 1.64 H new ATOM 632 N THR A 41 2.212 9.640 0.728 1.00 0.61 N ATOM 633 CA THR A 41 3.309 10.239 -0.033 1.00 0.71 C ATOM 634 C THR A 41 4.180 9.181 -0.735 1.00 0.71 C ATOM 635 O THR A 41 5.361 9.410 -0.985 1.00 1.11 O ATOM 636 CB THR A 41 4.080 11.199 0.902 1.00 1.04 C ATOM 637 OG1 THR A 41 5.070 11.930 0.210 1.00 2.02 O ATOM 638 CG2 THR A 41 4.749 10.483 2.083 1.00 1.44 C ATOM 0 H THR A 41 2.486 9.300 1.650 1.00 0.61 H new ATOM 0 HA THR A 41 2.919 10.829 -0.862 1.00 0.71 H new ATOM 0 HB THR A 41 3.320 11.877 1.289 1.00 1.04 H new ATOM 0 HG1 THR A 41 5.508 11.348 -0.446 1.00 2.02 H new ATOM 0 HG21 THR A 41 5.273 11.212 2.701 1.00 1.44 H new ATOM 0 HG22 THR A 41 3.989 9.980 2.681 1.00 1.44 H new ATOM 0 HG23 THR A 41 5.460 9.748 1.707 1.00 1.44 H new ATOM 646 N GLU A 42 3.617 8.004 -1.048 1.00 0.53 N ATOM 647 CA GLU A 42 4.263 6.924 -1.808 1.00 0.71 C ATOM 648 C GLU A 42 5.365 6.192 -1.006 1.00 0.67 C ATOM 649 O GLU A 42 5.379 4.958 -0.924 1.00 0.68 O ATOM 650 CB GLU A 42 4.717 7.389 -3.216 1.00 1.13 C ATOM 651 CG GLU A 42 5.307 6.174 -3.939 1.00 1.81 C ATOM 652 CD GLU A 42 5.725 6.320 -5.397 1.00 2.25 C ATOM 653 OE1 GLU A 42 5.779 7.436 -5.944 1.00 2.84 O ATOM 654 OE2 GLU A 42 6.055 5.258 -5.981 1.00 3.41 O ATOM 0 H GLU A 42 2.664 7.770 -0.768 1.00 0.53 H new ATOM 0 HA GLU A 42 3.499 6.166 -1.980 1.00 0.71 H new ATOM 0 HB2 GLU A 42 3.874 7.795 -3.775 1.00 1.13 H new ATOM 0 HB3 GLU A 42 5.459 8.184 -3.136 1.00 1.13 H new ATOM 0 HG2 GLU A 42 6.181 5.847 -3.376 1.00 1.81 H new ATOM 0 HG3 GLU A 42 4.574 5.369 -3.885 1.00 1.81 H new ATOM 661 N ARG A 43 6.298 6.930 -0.403 1.00 0.72 N ATOM 662 CA ARG A 43 7.280 6.406 0.539 1.00 0.79 C ATOM 663 C ARG A 43 6.559 5.550 1.584 1.00 0.69 C ATOM 664 O ARG A 43 6.929 4.409 1.845 1.00 0.68 O ATOM 665 CB ARG A 43 8.053 7.553 1.193 1.00 0.93 C ATOM 666 CG ARG A 43 8.712 8.500 0.177 1.00 2.29 C ATOM 667 CD ARG A 43 9.416 9.657 0.896 1.00 2.55 C ATOM 668 NE ARG A 43 9.868 10.676 -0.066 1.00 3.94 N ATOM 669 CZ ARG A 43 10.492 11.821 0.257 1.00 4.53 C ATOM 670 NH1 ARG A 43 10.795 12.076 1.535 1.00 4.28 N ATOM 671 NH2 ARG A 43 10.808 12.704 -0.697 1.00 6.09 N ATOM 0 H ARG A 43 6.392 7.933 -0.562 1.00 0.72 H new ATOM 0 HA ARG A 43 8.004 5.783 0.014 1.00 0.79 H new ATOM 0 HB2 ARG A 43 7.374 8.125 1.825 1.00 0.93 H new ATOM 0 HB3 ARG A 43 8.822 7.138 1.845 1.00 0.93 H new ATOM 0 HG2 ARG A 43 9.432 7.949 -0.428 1.00 2.29 H new ATOM 0 HG3 ARG A 43 7.958 8.893 -0.504 1.00 2.29 H new ATOM 0 HD2 ARG A 43 8.736 10.109 1.618 1.00 2.55 H new ATOM 0 HD3 ARG A 43 10.270 9.276 1.457 1.00 2.55 H new ATOM 0 HE ARG A 43 9.694 10.499 -1.055 1.00 3.94 H new ATOM 0 HH11 ARG A 43 10.552 11.402 2.261 1.00 4.28 H new ATOM 0 HH12 ARG A 43 11.269 12.944 1.783 1.00 4.28 H new ATOM 0 HH21 ARG A 43 10.575 12.508 -1.671 1.00 6.09 H new ATOM 0 HH22 ARG A 43 11.282 13.573 -0.451 1.00 6.09 H new ATOM 685 N GLN A 44 5.473 6.098 2.127 1.00 0.63 N ATOM 686 CA GLN A 44 4.581 5.429 3.056 1.00 0.58 C ATOM 687 C GLN A 44 4.090 4.080 2.510 1.00 0.45 C ATOM 688 O GLN A 44 4.104 3.085 3.232 1.00 0.38 O ATOM 689 CB GLN A 44 3.424 6.388 3.398 1.00 0.60 C ATOM 690 CG GLN A 44 3.499 6.861 4.858 1.00 0.96 C ATOM 691 CD GLN A 44 4.762 7.664 5.165 1.00 1.24 C ATOM 692 OE1 GLN A 44 5.514 8.039 4.269 1.00 2.67 O ATOM 693 NE2 GLN A 44 5.012 7.932 6.441 1.00 1.71 N ATOM 0 H GLN A 44 5.185 7.055 1.921 1.00 0.63 H new ATOM 0 HA GLN A 44 5.120 5.187 3.972 1.00 0.58 H new ATOM 0 HB2 GLN A 44 3.456 7.251 2.733 1.00 0.60 H new ATOM 0 HB3 GLN A 44 2.471 5.887 3.225 1.00 0.60 H new ATOM 0 HG2 GLN A 44 2.624 7.472 5.081 1.00 0.96 H new ATOM 0 HG3 GLN A 44 3.458 5.994 5.517 1.00 0.96 H new ATOM 0 HE21 GLN A 44 4.371 7.609 7.165 1.00 1.71 H new ATOM 0 HE22 GLN A 44 5.845 8.461 6.697 1.00 1.71 H new ATOM 702 N ILE A 45 3.657 4.030 1.248 1.00 0.47 N ATOM 703 CA ILE A 45 3.145 2.814 0.630 1.00 0.42 C ATOM 704 C ILE A 45 4.271 1.774 0.573 1.00 0.41 C ATOM 705 O ILE A 45 4.048 0.612 0.908 1.00 0.37 O ATOM 706 CB ILE A 45 2.520 3.146 -0.743 1.00 0.49 C ATOM 707 CG1 ILE A 45 1.195 3.923 -0.609 1.00 0.69 C ATOM 708 CG2 ILE A 45 2.194 1.892 -1.572 1.00 0.56 C ATOM 709 CD1 ILE A 45 1.213 5.203 0.228 1.00 1.65 C ATOM 0 H ILE A 45 3.654 4.839 0.626 1.00 0.47 H new ATOM 0 HA ILE A 45 2.342 2.376 1.222 1.00 0.42 H new ATOM 0 HB ILE A 45 3.281 3.747 -1.242 1.00 0.49 H new ATOM 0 HG12 ILE A 45 0.852 4.180 -1.611 1.00 0.69 H new ATOM 0 HG13 ILE A 45 0.452 3.251 -0.181 1.00 0.69 H new ATOM 0 HG21 ILE A 45 1.758 2.189 -2.525 1.00 0.56 H new ATOM 0 HG22 ILE A 45 3.109 1.327 -1.752 1.00 0.56 H new ATOM 0 HG23 ILE A 45 1.484 1.270 -1.027 1.00 0.56 H new ATOM 0 HD11 ILE A 45 0.217 5.646 0.237 1.00 1.65 H new ATOM 0 HD12 ILE A 45 1.514 4.966 1.248 1.00 1.65 H new ATOM 0 HD13 ILE A 45 1.921 5.910 -0.204 1.00 1.65 H new ATOM 721 N LYS A 46 5.492 2.189 0.196 1.00 0.56 N ATOM 722 CA LYS A 46 6.659 1.303 0.278 1.00 0.71 C ATOM 723 C LYS A 46 6.799 0.788 1.704 1.00 0.70 C ATOM 724 O LYS A 46 6.897 -0.416 1.916 1.00 0.75 O ATOM 725 CB LYS A 46 7.980 1.973 -0.168 1.00 1.01 C ATOM 726 CG LYS A 46 9.220 1.128 0.204 1.00 1.58 C ATOM 727 CD LYS A 46 10.517 1.789 -0.282 1.00 2.12 C ATOM 728 CE LYS A 46 11.780 0.966 0.038 1.00 2.96 C ATOM 729 NZ LYS A 46 12.120 0.907 1.480 1.00 4.37 N ATOM 0 H LYS A 46 5.693 3.122 -0.164 1.00 0.56 H new ATOM 0 HA LYS A 46 6.482 0.483 -0.418 1.00 0.71 H new ATOM 0 HB2 LYS A 46 7.960 2.129 -1.247 1.00 1.01 H new ATOM 0 HB3 LYS A 46 8.061 2.956 0.295 1.00 1.01 H new ATOM 0 HG2 LYS A 46 9.261 0.996 1.285 1.00 1.58 H new ATOM 0 HG3 LYS A 46 9.130 0.135 -0.235 1.00 1.58 H new ATOM 0 HD2 LYS A 46 10.456 1.943 -1.359 1.00 2.12 H new ATOM 0 HD3 LYS A 46 10.608 2.774 0.176 1.00 2.12 H new ATOM 0 HE2 LYS A 46 11.641 -0.050 -0.333 1.00 2.96 H new ATOM 0 HE3 LYS A 46 12.624 1.391 -0.505 1.00 2.96 H new ATOM 0 HZ1 LYS A 46 13.150 0.814 1.590 1.00 4.37 H new ATOM 0 HZ2 LYS A 46 11.799 1.778 1.948 1.00 4.37 H new ATOM 0 HZ3 LYS A 46 11.650 0.087 1.914 1.00 4.37 H new ATOM 743 N ILE A 47 6.884 1.703 2.669 1.00 0.69 N ATOM 744 CA ILE A 47 7.202 1.368 4.048 1.00 0.69 C ATOM 745 C ILE A 47 6.172 0.359 4.560 1.00 0.63 C ATOM 746 O ILE A 47 6.525 -0.625 5.206 1.00 0.79 O ATOM 747 CB ILE A 47 7.290 2.660 4.875 1.00 0.75 C ATOM 748 CG1 ILE A 47 8.677 3.325 4.747 1.00 0.81 C ATOM 749 CG2 ILE A 47 6.978 2.457 6.365 1.00 0.76 C ATOM 750 CD1 ILE A 47 9.887 2.448 5.099 1.00 1.95 C ATOM 0 H ILE A 47 6.733 2.699 2.511 1.00 0.69 H new ATOM 0 HA ILE A 47 8.176 0.887 4.136 1.00 0.69 H new ATOM 0 HB ILE A 47 6.523 3.311 4.456 1.00 0.75 H new ATOM 0 HG12 ILE A 47 8.795 3.675 3.722 1.00 0.81 H new ATOM 0 HG13 ILE A 47 8.695 4.206 5.389 1.00 0.81 H new ATOM 0 HG21 ILE A 47 7.059 3.410 6.887 1.00 0.76 H new ATOM 0 HG22 ILE A 47 5.966 2.068 6.475 1.00 0.76 H new ATOM 0 HG23 ILE A 47 7.687 1.748 6.792 1.00 0.76 H new ATOM 0 HD11 ILE A 47 10.803 3.024 4.971 1.00 1.95 H new ATOM 0 HD12 ILE A 47 9.808 2.118 6.135 1.00 1.95 H new ATOM 0 HD13 ILE A 47 9.910 1.579 4.442 1.00 1.95 H new ATOM 762 N TRP A 48 4.899 0.550 4.219 1.00 0.46 N ATOM 763 CA TRP A 48 3.884 -0.419 4.574 1.00 0.40 C ATOM 764 C TRP A 48 4.115 -1.744 3.844 1.00 0.32 C ATOM 765 O TRP A 48 4.191 -2.778 4.492 1.00 0.36 O ATOM 766 CB TRP A 48 2.499 0.156 4.291 1.00 0.42 C ATOM 767 CG TRP A 48 1.390 -0.554 4.996 1.00 0.40 C ATOM 768 CD1 TRP A 48 0.854 -0.179 6.179 1.00 0.38 C ATOM 769 CD2 TRP A 48 0.661 -1.749 4.585 1.00 0.41 C ATOM 770 NE1 TRP A 48 -0.171 -1.036 6.511 1.00 0.40 N ATOM 771 CE2 TRP A 48 -0.331 -2.029 5.572 1.00 0.41 C ATOM 772 CE3 TRP A 48 0.718 -2.610 3.467 1.00 0.44 C ATOM 773 CZ2 TRP A 48 -1.219 -3.108 5.459 1.00 0.47 C ATOM 774 CZ3 TRP A 48 -0.211 -3.654 3.318 1.00 0.45 C ATOM 775 CH2 TRP A 48 -1.171 -3.900 4.307 1.00 0.45 C ATOM 0 H TRP A 48 4.556 1.360 3.703 1.00 0.46 H new ATOM 0 HA TRP A 48 3.949 -0.631 5.641 1.00 0.40 H new ATOM 0 HB2 TRP A 48 2.487 1.206 4.582 1.00 0.42 H new ATOM 0 HB3 TRP A 48 2.315 0.120 3.217 1.00 0.42 H new ATOM 0 HD1 TRP A 48 1.180 0.663 6.772 1.00 0.38 H new ATOM 0 HE1 TRP A 48 -0.742 -0.946 7.351 1.00 0.40 H new ATOM 0 HE3 TRP A 48 1.483 -2.465 2.719 1.00 0.44 H new ATOM 0 HZ2 TRP A 48 -1.926 -3.324 6.246 1.00 0.47 H new ATOM 0 HZ3 TRP A 48 -0.184 -4.272 2.433 1.00 0.45 H new ATOM 0 HH2 TRP A 48 -1.879 -4.706 4.180 1.00 0.45 H new ATOM 786 N PHE A 49 4.250 -1.751 2.515 1.00 0.34 N ATOM 787 CA PHE A 49 4.451 -2.995 1.761 1.00 0.40 C ATOM 788 C PHE A 49 5.744 -3.727 2.148 1.00 0.49 C ATOM 789 O PHE A 49 5.874 -4.931 1.918 1.00 0.85 O ATOM 790 CB PHE A 49 4.387 -2.742 0.248 1.00 0.48 C ATOM 791 CG PHE A 49 3.060 -3.144 -0.364 1.00 0.57 C ATOM 792 CD1 PHE A 49 1.938 -2.301 -0.250 1.00 0.63 C ATOM 793 CD2 PHE A 49 2.930 -4.402 -0.984 1.00 0.92 C ATOM 794 CE1 PHE A 49 0.706 -2.697 -0.804 1.00 0.71 C ATOM 795 CE2 PHE A 49 1.695 -4.796 -1.524 1.00 0.99 C ATOM 796 CZ PHE A 49 0.590 -3.936 -1.453 1.00 0.75 C ATOM 0 H PHE A 49 4.224 -0.910 1.938 1.00 0.34 H new ATOM 0 HA PHE A 49 3.629 -3.658 2.033 1.00 0.40 H new ATOM 0 HB2 PHE A 49 4.565 -1.684 0.054 1.00 0.48 H new ATOM 0 HB3 PHE A 49 5.189 -3.295 -0.241 1.00 0.48 H new ATOM 0 HD1 PHE A 49 2.022 -1.353 0.261 1.00 0.63 H new ATOM 0 HD2 PHE A 49 3.781 -5.064 -1.044 1.00 0.92 H new ATOM 0 HE1 PHE A 49 -0.152 -2.046 -0.729 1.00 0.71 H new ATOM 0 HE2 PHE A 49 1.596 -5.763 -1.995 1.00 0.99 H new ATOM 0 HZ PHE A 49 -0.350 -4.227 -1.898 1.00 0.75 H new ATOM 806 N GLN A 50 6.713 -3.009 2.711 1.00 0.48 N ATOM 807 CA GLN A 50 7.898 -3.558 3.337 1.00 0.60 C ATOM 808 C GLN A 50 7.482 -4.214 4.656 1.00 0.56 C ATOM 809 O GLN A 50 7.490 -5.439 4.786 1.00 0.68 O ATOM 810 CB GLN A 50 8.869 -2.386 3.522 1.00 0.76 C ATOM 811 CG GLN A 50 10.239 -2.700 4.112 1.00 1.29 C ATOM 812 CD GLN A 50 10.959 -1.373 4.331 1.00 2.73 C ATOM 813 OE1 GLN A 50 11.571 -0.828 3.410 1.00 3.62 O ATOM 814 NE2 GLN A 50 10.822 -0.798 5.521 1.00 3.84 N ATOM 0 H GLN A 50 6.687 -1.990 2.741 1.00 0.48 H new ATOM 0 HA GLN A 50 8.390 -4.329 2.744 1.00 0.60 H new ATOM 0 HB2 GLN A 50 9.020 -1.916 2.550 1.00 0.76 H new ATOM 0 HB3 GLN A 50 8.387 -1.647 4.162 1.00 0.76 H new ATOM 0 HG2 GLN A 50 10.136 -3.240 5.053 1.00 1.29 H new ATOM 0 HG3 GLN A 50 10.809 -3.339 3.438 1.00 1.29 H new ATOM 0 HE21 GLN A 50 10.309 -1.276 6.262 1.00 3.84 H new ATOM 0 HE22 GLN A 50 11.229 0.121 5.693 1.00 3.84 H new ATOM 823 N ASN A 51 7.099 -3.384 5.626 1.00 0.52 N ATOM 824 CA ASN A 51 6.839 -3.799 6.995 1.00 0.58 C ATOM 825 C ASN A 51 5.752 -4.867 7.106 1.00 0.60 C ATOM 826 O ASN A 51 5.935 -5.881 7.781 1.00 0.65 O ATOM 827 CB ASN A 51 6.590 -2.598 7.924 1.00 0.77 C ATOM 828 CG ASN A 51 7.595 -1.449 7.799 1.00 0.95 C ATOM 829 OD1 ASN A 51 8.640 -1.561 7.157 1.00 2.48 O ATOM 830 ND2 ASN A 51 7.313 -0.337 8.472 1.00 1.50 N ATOM 0 H ASN A 51 6.959 -2.385 5.474 1.00 0.52 H new ATOM 0 HA ASN A 51 7.752 -4.282 7.344 1.00 0.58 H new ATOM 0 HB2 ASN A 51 5.592 -2.208 7.725 1.00 0.77 H new ATOM 0 HB3 ASN A 51 6.595 -2.951 8.955 1.00 0.77 H new ATOM 0 HD21 ASN A 51 7.968 0.445 8.463 1.00 1.50 H new ATOM 0 HD22 ASN A 51 6.441 -0.266 8.997 1.00 1.50 H new ATOM 837 N ARG A 52 4.631 -4.656 6.414 1.00 0.65 N ATOM 838 CA ARG A 52 3.548 -5.619 6.285 1.00 0.71 C ATOM 839 C ARG A 52 4.100 -6.985 5.919 1.00 0.83 C ATOM 840 O ARG A 52 3.669 -7.981 6.483 1.00 1.54 O ATOM 841 CB ARG A 52 2.554 -5.180 5.199 1.00 0.66 C ATOM 842 CG ARG A 52 1.472 -6.232 4.897 1.00 0.60 C ATOM 843 CD ARG A 52 0.521 -6.451 6.075 1.00 0.68 C ATOM 844 NE ARG A 52 -0.556 -7.373 5.687 1.00 1.19 N ATOM 845 CZ ARG A 52 -1.762 -7.455 6.273 1.00 1.67 C ATOM 846 NH1 ARG A 52 -2.099 -6.642 7.275 1.00 2.10 N ATOM 847 NH2 ARG A 52 -2.668 -8.339 5.861 1.00 2.44 N ATOM 0 H ARG A 52 4.451 -3.784 5.916 1.00 0.65 H new ATOM 0 HA ARG A 52 3.033 -5.672 7.244 1.00 0.71 H new ATOM 0 HB2 ARG A 52 2.072 -4.254 5.512 1.00 0.66 H new ATOM 0 HB3 ARG A 52 3.102 -4.961 4.283 1.00 0.66 H new ATOM 0 HG2 ARG A 52 0.898 -5.918 4.025 1.00 0.60 H new ATOM 0 HG3 ARG A 52 1.951 -7.177 4.640 1.00 0.60 H new ATOM 0 HD2 ARG A 52 1.069 -6.857 6.925 1.00 0.68 H new ATOM 0 HD3 ARG A 52 0.098 -5.498 6.394 1.00 0.68 H new ATOM 0 HE ARG A 52 -0.372 -8.004 4.907 1.00 1.19 H new ATOM 0 HH11 ARG A 52 -1.436 -5.942 7.609 1.00 2.10 H new ATOM 0 HH12 ARG A 52 -3.020 -6.720 7.707 1.00 2.10 H new ATOM 0 HH21 ARG A 52 -2.452 -8.969 5.088 1.00 2.44 H new ATOM 0 HH22 ARG A 52 -3.579 -8.387 6.318 1.00 2.44 H new ATOM 861 N ARG A 53 5.002 -7.051 4.941 1.00 0.73 N ATOM 862 CA ARG A 53 5.449 -8.327 4.409 1.00 0.69 C ATOM 863 C ARG A 53 6.249 -9.082 5.471 1.00 0.67 C ATOM 864 O ARG A 53 6.123 -10.299 5.596 1.00 0.78 O ATOM 865 CB ARG A 53 6.244 -8.086 3.125 1.00 0.84 C ATOM 866 CG ARG A 53 6.137 -9.242 2.128 1.00 1.12 C ATOM 867 CD ARG A 53 6.714 -8.824 0.771 1.00 1.47 C ATOM 868 NE ARG A 53 8.153 -8.524 0.853 1.00 2.74 N ATOM 869 CZ ARG A 53 8.729 -7.310 0.785 1.00 3.91 C ATOM 870 NH1 ARG A 53 8.011 -6.181 0.855 1.00 4.06 N ATOM 871 NH2 ARG A 53 10.058 -7.231 0.639 1.00 5.58 N ATOM 0 H ARG A 53 5.434 -6.236 4.505 1.00 0.73 H new ATOM 0 HA ARG A 53 4.596 -8.956 4.153 1.00 0.69 H new ATOM 0 HB2 ARG A 53 5.889 -7.171 2.651 1.00 0.84 H new ATOM 0 HB3 ARG A 53 7.292 -7.928 3.378 1.00 0.84 H new ATOM 0 HG2 ARG A 53 6.674 -10.111 2.508 1.00 1.12 H new ATOM 0 HG3 ARG A 53 5.094 -9.537 2.013 1.00 1.12 H new ATOM 0 HD2 ARG A 53 6.551 -9.622 0.046 1.00 1.47 H new ATOM 0 HD3 ARG A 53 6.181 -7.947 0.405 1.00 1.47 H new ATOM 0 HE ARG A 53 8.779 -9.320 0.974 1.00 2.74 H new ATOM 0 HH11 ARG A 53 6.998 -6.227 0.963 1.00 4.06 H new ATOM 0 HH12 ARG A 53 8.478 -5.276 0.800 1.00 4.06 H new ATOM 0 HH21 ARG A 53 10.616 -8.083 0.581 1.00 5.58 H new ATOM 0 HH22 ARG A 53 10.512 -6.319 0.586 1.00 5.58 H new ATOM 885 N MET A 54 7.042 -8.354 6.263 1.00 0.65 N ATOM 886 CA MET A 54 7.727 -8.931 7.409 1.00 0.72 C ATOM 887 C MET A 54 6.694 -9.449 8.408 1.00 0.74 C ATOM 888 O MET A 54 6.693 -10.624 8.771 1.00 0.99 O ATOM 889 CB MET A 54 8.631 -7.876 8.058 1.00 0.76 C ATOM 890 CG MET A 54 9.656 -8.530 8.994 1.00 1.20 C ATOM 891 SD MET A 54 10.665 -7.392 9.979 1.00 2.43 S ATOM 892 CE MET A 54 11.572 -6.511 8.689 1.00 2.43 C ATOM 0 H MET A 54 7.222 -7.360 6.125 1.00 0.65 H new ATOM 0 HA MET A 54 8.350 -9.765 7.086 1.00 0.72 H new ATOM 0 HB2 MET A 54 9.149 -7.310 7.284 1.00 0.76 H new ATOM 0 HB3 MET A 54 8.023 -7.166 8.618 1.00 0.76 H new ATOM 0 HG2 MET A 54 9.125 -9.196 9.674 1.00 1.20 H new ATOM 0 HG3 MET A 54 10.322 -9.151 8.395 1.00 1.20 H new ATOM 0 HE1 MET A 54 12.285 -5.827 9.148 1.00 2.43 H new ATOM 0 HE2 MET A 54 12.106 -7.228 8.066 1.00 2.43 H new ATOM 0 HE3 MET A 54 10.872 -5.946 8.073 1.00 2.43 H new ATOM 902 N LYS A 55 5.816 -8.552 8.864 1.00 0.73 N ATOM 903 CA LYS A 55 4.854 -8.889 9.910 1.00 0.94 C ATOM 904 C LYS A 55 3.891 -9.985 9.441 1.00 1.05 C ATOM 905 O LYS A 55 3.415 -10.787 10.238 1.00 1.39 O ATOM 906 CB LYS A 55 4.126 -7.610 10.368 1.00 1.02 C ATOM 907 CG LYS A 55 3.451 -7.740 11.746 1.00 1.81 C ATOM 908 CD LYS A 55 2.005 -8.262 11.690 1.00 2.34 C ATOM 909 CE LYS A 55 1.528 -8.673 13.094 1.00 3.49 C ATOM 910 NZ LYS A 55 0.319 -9.523 13.045 1.00 4.47 N ATOM 0 H LYS A 55 5.753 -7.592 8.526 1.00 0.73 H new ATOM 0 HA LYS A 55 5.380 -9.300 10.772 1.00 0.94 H new ATOM 0 HB2 LYS A 55 4.841 -6.788 10.400 1.00 1.02 H new ATOM 0 HB3 LYS A 55 3.371 -7.348 9.627 1.00 1.02 H new ATOM 0 HG2 LYS A 55 4.044 -8.411 12.367 1.00 1.81 H new ATOM 0 HG3 LYS A 55 3.456 -6.766 12.234 1.00 1.81 H new ATOM 0 HD2 LYS A 55 1.349 -7.491 11.287 1.00 2.34 H new ATOM 0 HD3 LYS A 55 1.946 -9.115 11.015 1.00 2.34 H new ATOM 0 HE2 LYS A 55 2.327 -9.210 13.605 1.00 3.49 H new ATOM 0 HE3 LYS A 55 1.318 -7.779 13.681 1.00 3.49 H new ATOM 0 HZ1 LYS A 55 0.033 -9.776 14.012 1.00 4.47 H new ATOM 0 HZ2 LYS A 55 -0.453 -9.003 12.581 1.00 4.47 H new ATOM 0 HZ3 LYS A 55 0.525 -10.389 12.507 1.00 4.47 H new ATOM 924 N TRP A 56 3.671 -10.080 8.134 1.00 0.89 N ATOM 925 CA TRP A 56 2.992 -11.190 7.504 1.00 0.97 C ATOM 926 C TRP A 56 3.845 -12.431 7.722 1.00 1.14 C ATOM 927 O TRP A 56 3.441 -13.343 8.445 1.00 1.46 O ATOM 928 CB TRP A 56 2.744 -10.876 6.021 1.00 0.88 C ATOM 929 CG TRP A 56 2.308 -12.009 5.147 1.00 1.06 C ATOM 930 CD1 TRP A 56 1.103 -12.607 5.211 1.00 1.31 C ATOM 931 CD2 TRP A 56 3.039 -12.703 4.091 1.00 1.13 C ATOM 932 NE1 TRP A 56 1.052 -13.657 4.319 1.00 1.52 N ATOM 933 CE2 TRP A 56 2.218 -13.757 3.590 1.00 1.42 C ATOM 934 CE3 TRP A 56 4.318 -12.561 3.512 1.00 1.13 C ATOM 935 CZ2 TRP A 56 2.652 -14.632 2.583 1.00 1.64 C ATOM 936 CZ3 TRP A 56 4.773 -13.447 2.517 1.00 1.37 C ATOM 937 CH2 TRP A 56 3.942 -14.478 2.049 1.00 1.60 C ATOM 0 H TRP A 56 3.971 -9.364 7.472 1.00 0.89 H new ATOM 0 HA TRP A 56 2.009 -11.367 7.941 1.00 0.97 H new ATOM 0 HB2 TRP A 56 1.987 -10.094 5.963 1.00 0.88 H new ATOM 0 HB3 TRP A 56 3.663 -10.462 5.605 1.00 0.88 H new ATOM 0 HD1 TRP A 56 0.296 -12.308 5.864 1.00 1.31 H new ATOM 0 HE1 TRP A 56 0.252 -14.281 4.212 1.00 1.52 H new ATOM 0 HE3 TRP A 56 4.961 -11.757 3.839 1.00 1.13 H new ATOM 0 HZ2 TRP A 56 2.002 -15.415 2.222 1.00 1.64 H new ATOM 0 HZ3 TRP A 56 5.767 -13.333 2.111 1.00 1.37 H new ATOM 0 HH2 TRP A 56 4.294 -15.151 1.281 1.00 1.60 H new