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+ 173:sc= 1.22 (180deg=0) USER MOD Set 1.2: A 50 GLN : amide:sc= 0.929 K(o=2.1,f=-7.6!) USER MOD Set 2.1: A 9 THR OG1 : rot 180:sc= 0.412 USER MOD Set 2.2: A 12 GLN : amide:sc= 1.63 K(o=2,f=-5.3!) USER MOD Set 3.1: A 8 TYR OH : rot 180:sc= 0.763 USER MOD Set 3.2: A 44 GLN : amide:sc= 0.804 K(o=1.6,f=1) USER MOD Single : A 11 TYR OH : rot -178:sc= 0.898 USER MOD Single : A 13 THR OG1 : rot 86:sc= 0.939 USER MOD Single : A 18 LYS NZ :NH3+ 173:sc= 3.4 (180deg=3.01) USER MOD Single : A 21 HIS : no HE2:sc= -0.602 K(o=-0.6,f=-8.6!) USER MOD Single : A 23 ASN : amide:sc= -0.329! K(o=-0.33!,f=-0.84) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= -0.0191 USER MOD Single : A 36 HIS : no HD1:sc= -0.122 X(o=-0.12,f=0) USER MOD Single : A 39 SER OG : rot -18:sc= 1.08 USER MOD Single : A 41 THR OG1 : rot -48:sc= 0.812 USER MOD Single : A 51 ASN : amide:sc= -0.34 K(o=-0.34,f=-1.9) USER MOD Single : A 54 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 32 N TYR A 8 -1.823 6.092 10.013 1.00 1.36 N ATOM 33 CA TYR A 8 -2.610 5.957 8.794 1.00 1.04 C ATOM 34 C TYR A 8 -4.051 5.635 9.177 1.00 0.93 C ATOM 35 O TYR A 8 -4.302 5.108 10.261 1.00 1.28 O ATOM 36 CB TYR A 8 -2.005 4.870 7.896 1.00 0.90 C ATOM 37 CG TYR A 8 -0.496 4.956 7.746 1.00 1.25 C ATOM 38 CD1 TYR A 8 0.128 6.213 7.621 1.00 2.55 C ATOM 39 CD2 TYR A 8 0.293 3.801 7.898 1.00 1.06 C ATOM 40 CE1 TYR A 8 1.522 6.322 7.734 1.00 3.02 C ATOM 41 CE2 TYR A 8 1.694 3.906 7.969 1.00 1.30 C ATOM 42 CZ TYR A 8 2.303 5.171 7.911 1.00 2.17 C ATOM 43 OH TYR A 8 3.660 5.295 7.977 1.00 2.63 O ATOM 0 HA TYR A 8 -2.598 6.889 8.228 1.00 1.04 H new ATOM 0 HB2 TYR A 8 -2.263 3.893 8.303 1.00 0.90 H new ATOM 0 HB3 TYR A 8 -2.461 4.935 6.908 1.00 0.90 H new ATOM 0 HD1 TYR A 8 -0.468 7.095 7.438 1.00 2.55 H new ATOM 0 HD2 TYR A 8 -0.178 2.831 7.960 1.00 1.06 H new ATOM 0 HE1 TYR A 8 1.994 7.292 7.685 1.00 3.02 H new ATOM 0 HE2 TYR A 8 2.300 3.017 8.068 1.00 1.30 H new ATOM 0 HH TYR A 8 4.064 4.411 8.102 1.00 2.63 H new ATOM 53 N THR A 9 -5.008 5.958 8.309 1.00 0.77 N ATOM 54 CA THR A 9 -6.404 5.715 8.641 1.00 0.89 C ATOM 55 C THR A 9 -6.698 4.214 8.597 1.00 0.60 C ATOM 56 O THR A 9 -5.975 3.433 7.963 1.00 0.45 O ATOM 57 CB THR A 9 -7.333 6.500 7.708 1.00 1.20 C ATOM 58 OG1 THR A 9 -7.062 6.149 6.374 1.00 2.41 O ATOM 59 CG2 THR A 9 -7.154 8.012 7.874 1.00 1.14 C ATOM 0 H THR A 9 -4.846 6.378 7.394 1.00 0.77 H new ATOM 0 HA THR A 9 -6.593 6.069 9.655 1.00 0.89 H new ATOM 0 HB THR A 9 -8.361 6.247 7.968 1.00 1.20 H new ATOM 0 HG1 THR A 9 -7.657 6.649 5.777 1.00 2.41 H new ATOM 0 HG21 THR A 9 -7.829 8.535 7.196 1.00 1.14 H new ATOM 0 HG22 THR A 9 -7.381 8.295 8.902 1.00 1.14 H new ATOM 0 HG23 THR A 9 -6.124 8.284 7.642 1.00 1.14 H new ATOM 67 N ARG A 10 -7.790 3.803 9.251 1.00 0.63 N ATOM 68 CA ARG A 10 -8.245 2.426 9.163 1.00 0.58 C ATOM 69 C ARG A 10 -8.493 2.068 7.711 1.00 0.53 C ATOM 70 O ARG A 10 -8.082 0.996 7.275 1.00 0.53 O ATOM 71 CB ARG A 10 -9.531 2.208 9.966 1.00 0.79 C ATOM 72 CG ARG A 10 -9.966 0.734 9.991 1.00 0.94 C ATOM 73 CD ARG A 10 -8.971 -0.193 10.701 1.00 2.27 C ATOM 74 NE ARG A 10 -9.162 -1.589 10.291 1.00 3.25 N ATOM 75 CZ ARG A 10 -8.480 -2.213 9.311 1.00 4.75 C ATOM 76 NH1 ARG A 10 -7.796 -1.508 8.401 1.00 5.76 N ATOM 77 NH2 ARG A 10 -8.492 -3.549 9.239 1.00 5.93 N ATOM 0 H ARG A 10 -8.366 4.404 9.840 1.00 0.63 H new ATOM 0 HA ARG A 10 -7.469 1.786 9.583 1.00 0.58 H new ATOM 0 HB2 ARG A 10 -9.381 2.557 10.988 1.00 0.79 H new ATOM 0 HB3 ARG A 10 -10.330 2.812 9.537 1.00 0.79 H new ATOM 0 HG2 ARG A 10 -10.935 0.659 10.485 1.00 0.94 H new ATOM 0 HG3 ARG A 10 -10.103 0.388 8.967 1.00 0.94 H new ATOM 0 HD2 ARG A 10 -7.952 0.120 10.473 1.00 2.27 H new ATOM 0 HD3 ARG A 10 -9.097 -0.108 11.780 1.00 2.27 H new ATOM 0 HE ARG A 10 -9.869 -2.131 10.788 1.00 3.25 H new ATOM 0 HH11 ARG A 10 -7.788 -0.489 8.446 1.00 5.76 H new ATOM 0 HH12 ARG A 10 -7.283 -1.990 7.663 1.00 5.76 H new ATOM 0 HH21 ARG A 10 -9.017 -4.092 9.925 1.00 5.93 H new ATOM 0 HH22 ARG A 10 -7.977 -4.024 8.498 1.00 5.93 H new ATOM 91 N TYR A 11 -9.177 2.980 7.015 1.00 0.53 N ATOM 92 CA TYR A 11 -9.392 2.962 5.572 1.00 0.44 C ATOM 93 C TYR A 11 -8.086 2.679 4.833 1.00 0.36 C ATOM 94 O TYR A 11 -7.983 1.677 4.132 1.00 0.40 O ATOM 95 CB TYR A 11 -9.991 4.293 5.092 1.00 0.47 C ATOM 96 CG TYR A 11 -9.831 4.540 3.597 1.00 0.54 C ATOM 97 CD1 TYR A 11 -10.262 3.574 2.667 1.00 0.72 C ATOM 98 CD2 TYR A 11 -9.083 5.646 3.145 1.00 0.70 C ATOM 99 CE1 TYR A 11 -9.899 3.685 1.312 1.00 0.96 C ATOM 100 CE2 TYR A 11 -8.728 5.761 1.788 1.00 0.96 C ATOM 101 CZ TYR A 11 -9.130 4.774 0.871 1.00 1.06 C ATOM 102 OH TYR A 11 -8.783 4.865 -0.446 1.00 1.37 O ATOM 0 H TYR A 11 -9.614 3.785 7.465 1.00 0.53 H new ATOM 0 HA TYR A 11 -10.099 2.162 5.350 1.00 0.44 H new ATOM 0 HB2 TYR A 11 -11.052 4.314 5.342 1.00 0.47 H new ATOM 0 HB3 TYR A 11 -9.519 5.110 5.638 1.00 0.47 H new ATOM 0 HD1 TYR A 11 -10.873 2.746 2.995 1.00 0.72 H new ATOM 0 HD2 TYR A 11 -8.780 6.411 3.845 1.00 0.70 H new ATOM 0 HE1 TYR A 11 -10.213 2.929 0.608 1.00 0.96 H new ATOM 0 HE2 TYR A 11 -8.147 6.607 1.451 1.00 0.96 H new ATOM 0 HH TYR A 11 -8.226 5.659 -0.583 1.00 1.37 H new ATOM 112 N GLN A 12 -7.093 3.562 4.972 1.00 0.29 N ATOM 113 CA GLN A 12 -5.823 3.417 4.285 1.00 0.25 C ATOM 114 C GLN A 12 -5.261 2.017 4.542 1.00 0.24 C ATOM 115 O GLN A 12 -4.956 1.276 3.609 1.00 0.27 O ATOM 116 CB GLN A 12 -4.904 4.550 4.756 1.00 0.24 C ATOM 117 CG GLN A 12 -5.239 5.846 3.999 1.00 0.32 C ATOM 118 CD GLN A 12 -4.492 7.055 4.557 1.00 0.40 C ATOM 119 OE1 GLN A 12 -4.317 7.154 5.771 1.00 0.89 O ATOM 120 NE2 GLN A 12 -4.087 7.971 3.680 1.00 0.37 N ATOM 0 H GLN A 12 -7.154 4.391 5.563 1.00 0.29 H new ATOM 0 HA GLN A 12 -5.927 3.503 3.203 1.00 0.25 H new ATOM 0 HB2 GLN A 12 -5.023 4.704 5.828 1.00 0.24 H new ATOM 0 HB3 GLN A 12 -3.862 4.279 4.587 1.00 0.24 H new ATOM 0 HG2 GLN A 12 -4.990 5.723 2.945 1.00 0.32 H new ATOM 0 HG3 GLN A 12 -6.312 6.028 4.053 1.00 0.32 H new ATOM 0 HE21 GLN A 12 -4.260 7.835 2.684 1.00 0.37 H new ATOM 0 HE22 GLN A 12 -3.604 8.809 4.004 1.00 0.37 H new ATOM 129 N THR A 13 -5.201 1.629 5.815 1.00 0.24 N ATOM 130 CA THR A 13 -4.726 0.316 6.225 1.00 0.25 C ATOM 131 C THR A 13 -5.551 -0.823 5.597 1.00 0.31 C ATOM 132 O THR A 13 -4.993 -1.832 5.166 1.00 0.40 O ATOM 133 CB THR A 13 -4.707 0.262 7.758 1.00 0.30 C ATOM 134 OG1 THR A 13 -4.055 1.408 8.275 1.00 0.34 O ATOM 135 CG2 THR A 13 -3.970 -0.984 8.259 1.00 0.38 C ATOM 0 H THR A 13 -5.484 2.224 6.594 1.00 0.24 H new ATOM 0 HA THR A 13 -3.712 0.164 5.855 1.00 0.25 H new ATOM 0 HB THR A 13 -5.741 0.227 8.100 1.00 0.30 H new ATOM 0 HG1 THR A 13 -4.699 2.142 8.357 1.00 0.34 H new ATOM 0 HG21 THR A 13 -3.973 -0.995 9.349 1.00 0.38 H new ATOM 0 HG22 THR A 13 -4.471 -1.877 7.886 1.00 0.38 H new ATOM 0 HG23 THR A 13 -2.941 -0.968 7.899 1.00 0.38 H new ATOM 143 N LEU A 14 -6.880 -0.686 5.547 1.00 0.35 N ATOM 144 CA LEU A 14 -7.775 -1.642 4.914 1.00 0.43 C ATOM 145 C LEU A 14 -7.381 -1.792 3.453 1.00 0.45 C ATOM 146 O LEU A 14 -7.156 -2.902 2.986 1.00 0.55 O ATOM 147 CB LEU A 14 -9.229 -1.121 4.981 1.00 0.48 C ATOM 148 CG LEU A 14 -10.204 -1.828 5.927 1.00 0.66 C ATOM 149 CD1 LEU A 14 -11.574 -1.150 5.803 1.00 0.74 C ATOM 150 CD2 LEU A 14 -10.349 -3.324 5.620 1.00 1.05 C ATOM 0 H LEU A 14 -7.367 0.111 5.956 1.00 0.35 H new ATOM 0 HA LEU A 14 -7.704 -2.600 5.430 1.00 0.43 H new ATOM 0 HB2 LEU A 14 -9.194 -0.069 5.263 1.00 0.48 H new ATOM 0 HB3 LEU A 14 -9.647 -1.167 3.975 1.00 0.48 H new ATOM 0 HG LEU A 14 -9.808 -1.747 6.939 1.00 0.66 H new ATOM 0 HD11 LEU A 14 -12.284 -1.639 6.470 1.00 0.74 H new ATOM 0 HD12 LEU A 14 -11.486 -0.098 6.076 1.00 0.74 H new ATOM 0 HD13 LEU A 14 -11.928 -1.230 4.775 1.00 0.74 H new ATOM 0 HD21 LEU A 14 -11.052 -3.773 6.322 1.00 1.05 H new ATOM 0 HD22 LEU A 14 -10.719 -3.452 4.603 1.00 1.05 H new ATOM 0 HD23 LEU A 14 -9.379 -3.811 5.717 1.00 1.05 H new ATOM 162 N GLU A 15 -7.317 -0.674 2.733 1.00 0.42 N ATOM 163 CA GLU A 15 -7.130 -0.672 1.296 1.00 0.46 C ATOM 164 C GLU A 15 -5.753 -1.257 0.973 1.00 0.37 C ATOM 165 O GLU A 15 -5.594 -2.019 0.013 1.00 0.37 O ATOM 166 CB GLU A 15 -7.346 0.760 0.793 1.00 0.56 C ATOM 167 CG GLU A 15 -7.353 0.892 -0.737 1.00 0.72 C ATOM 168 CD GLU A 15 -8.417 0.041 -1.411 1.00 1.46 C ATOM 169 OE1 GLU A 15 -9.476 -0.183 -0.792 1.00 2.54 O ATOM 170 OE2 GLU A 15 -8.107 -0.451 -2.519 1.00 2.39 O ATOM 0 H GLU A 15 -7.395 0.258 3.139 1.00 0.42 H new ATOM 0 HA GLU A 15 -7.852 -1.303 0.777 1.00 0.46 H new ATOM 0 HB2 GLU A 15 -8.293 1.132 1.184 1.00 0.56 H new ATOM 0 HB3 GLU A 15 -6.561 1.399 1.199 1.00 0.56 H new ATOM 0 HG2 GLU A 15 -7.511 1.937 -1.003 1.00 0.72 H new ATOM 0 HG3 GLU A 15 -6.374 0.609 -1.123 1.00 0.72 H new ATOM 177 N LEU A 16 -4.770 -0.946 1.822 1.00 0.32 N ATOM 178 CA LEU A 16 -3.449 -1.530 1.779 1.00 0.29 C ATOM 179 C LEU A 16 -3.482 -3.043 1.945 1.00 0.32 C ATOM 180 O LEU A 16 -2.962 -3.755 1.087 1.00 0.28 O ATOM 181 CB LEU A 16 -2.603 -0.898 2.881 1.00 0.24 C ATOM 182 CG LEU A 16 -2.106 0.487 2.480 1.00 0.30 C ATOM 183 CD1 LEU A 16 -1.635 1.243 3.719 1.00 0.30 C ATOM 184 CD2 LEU A 16 -0.950 0.336 1.491 1.00 0.36 C ATOM 0 H LEU A 16 -4.885 -0.264 2.572 1.00 0.32 H new ATOM 0 HA LEU A 16 -3.015 -1.330 0.799 1.00 0.29 H new ATOM 0 HB2 LEU A 16 -3.192 -0.824 3.795 1.00 0.24 H new ATOM 0 HB3 LEU A 16 -1.751 -1.542 3.101 1.00 0.24 H new ATOM 0 HG LEU A 16 -2.915 1.047 2.011 1.00 0.30 H new ATOM 0 HD11 LEU A 16 -1.281 2.232 3.429 1.00 0.30 H new ATOM 0 HD12 LEU A 16 -2.464 1.346 4.420 1.00 0.30 H new ATOM 0 HD13 LEU A 16 -0.824 0.692 4.195 1.00 0.30 H new ATOM 0 HD21 LEU A 16 -0.589 1.322 1.200 1.00 0.36 H new ATOM 0 HD22 LEU A 16 -0.140 -0.222 1.960 1.00 0.36 H new ATOM 0 HD23 LEU A 16 -1.295 -0.200 0.607 1.00 0.36 H new ATOM 196 N GLU A 17 -4.052 -3.559 3.037 1.00 0.46 N ATOM 197 CA GLU A 17 -4.016 -4.995 3.266 1.00 0.62 C ATOM 198 C GLU A 17 -4.849 -5.723 2.206 1.00 0.69 C ATOM 199 O GLU A 17 -4.424 -6.743 1.660 1.00 0.70 O ATOM 200 CB GLU A 17 -4.385 -5.313 4.723 1.00 0.94 C ATOM 201 CG GLU A 17 -3.336 -6.267 5.327 1.00 1.10 C ATOM 202 CD GLU A 17 -3.796 -6.946 6.612 1.00 1.56 C ATOM 203 OE1 GLU A 17 -4.730 -6.411 7.245 1.00 2.30 O ATOM 204 OE2 GLU A 17 -3.170 -7.980 6.947 1.00 2.49 O ATOM 0 H GLU A 17 -4.531 -3.016 3.756 1.00 0.46 H new ATOM 0 HA GLU A 17 -3.003 -5.377 3.142 1.00 0.62 H new ATOM 0 HB2 GLU A 17 -4.432 -4.393 5.306 1.00 0.94 H new ATOM 0 HB3 GLU A 17 -5.374 -5.769 4.767 1.00 0.94 H new ATOM 0 HG2 GLU A 17 -3.086 -7.032 4.591 1.00 1.10 H new ATOM 0 HG3 GLU A 17 -2.422 -5.708 5.528 1.00 1.10 H new ATOM 211 N LYS A 18 -5.988 -5.130 1.840 1.00 0.78 N ATOM 212 CA LYS A 18 -6.760 -5.518 0.676 1.00 0.82 C ATOM 213 C LYS A 18 -5.836 -5.633 -0.529 1.00 0.78 C ATOM 214 O LYS A 18 -5.898 -6.638 -1.229 1.00 0.87 O ATOM 215 CB LYS A 18 -7.898 -4.516 0.424 1.00 0.88 C ATOM 216 CG LYS A 18 -8.800 -4.890 -0.764 1.00 0.91 C ATOM 217 CD LYS A 18 -8.862 -3.823 -1.874 1.00 1.67 C ATOM 218 CE LYS A 18 -7.614 -3.746 -2.776 1.00 3.15 C ATOM 219 NZ LYS A 18 -6.685 -2.656 -2.408 1.00 4.10 N ATOM 0 H LYS A 18 -6.400 -4.354 2.359 1.00 0.78 H new ATOM 0 HA LYS A 18 -7.220 -6.491 0.851 1.00 0.82 H new ATOM 0 HB2 LYS A 18 -8.509 -4.441 1.323 1.00 0.88 H new ATOM 0 HB3 LYS A 18 -7.469 -3.530 0.247 1.00 0.88 H new ATOM 0 HG2 LYS A 18 -8.444 -5.826 -1.195 1.00 0.91 H new ATOM 0 HG3 LYS A 18 -9.809 -5.073 -0.395 1.00 0.91 H new ATOM 0 HD2 LYS A 18 -9.732 -4.022 -2.500 1.00 1.67 H new ATOM 0 HD3 LYS A 18 -9.018 -2.848 -1.412 1.00 1.67 H new ATOM 0 HE2 LYS A 18 -7.083 -4.697 -2.729 1.00 3.15 H new ATOM 0 HE3 LYS A 18 -7.931 -3.609 -3.810 1.00 3.15 H new ATOM 0 HZ1 LYS A 18 -5.816 -2.734 -2.975 1.00 4.10 H new ATOM 0 HZ2 LYS A 18 -7.137 -1.738 -2.592 1.00 4.10 H new ATOM 0 HZ3 LYS A 18 -6.447 -2.729 -1.398 1.00 4.10 H new ATOM 233 N GLU A 19 -4.986 -4.629 -0.785 1.00 0.69 N ATOM 234 CA GLU A 19 -4.074 -4.708 -1.914 1.00 0.68 C ATOM 235 C GLU A 19 -3.157 -5.908 -1.745 1.00 0.64 C ATOM 236 O GLU A 19 -3.125 -6.780 -2.604 1.00 0.80 O ATOM 237 CB GLU A 19 -3.269 -3.410 -2.077 1.00 0.79 C ATOM 238 CG GLU A 19 -2.742 -3.328 -3.513 1.00 1.54 C ATOM 239 CD GLU A 19 -3.882 -3.220 -4.509 1.00 1.65 C ATOM 240 OE1 GLU A 19 -4.768 -2.369 -4.248 1.00 2.24 O ATOM 241 OE2 GLU A 19 -3.856 -3.913 -5.541 1.00 2.54 O ATOM 0 H GLU A 19 -4.917 -3.774 -0.234 1.00 0.69 H new ATOM 0 HA GLU A 19 -4.657 -4.836 -2.826 1.00 0.68 H new ATOM 0 HB2 GLU A 19 -3.897 -2.547 -1.857 1.00 0.79 H new ATOM 0 HB3 GLU A 19 -2.440 -3.390 -1.370 1.00 0.79 H new ATOM 0 HG2 GLU A 19 -2.084 -2.464 -3.613 1.00 1.54 H new ATOM 0 HG3 GLU A 19 -2.144 -4.212 -3.735 1.00 1.54 H new ATOM 248 N PHE A 20 -2.444 -5.954 -0.621 1.00 0.55 N ATOM 249 CA PHE A 20 -1.461 -6.979 -0.325 1.00 0.58 C ATOM 250 C PHE A 20 -1.983 -8.379 -0.662 1.00 0.66 C ATOM 251 O PHE A 20 -1.281 -9.173 -1.288 1.00 0.74 O ATOM 252 CB PHE A 20 -1.057 -6.872 1.148 1.00 0.62 C ATOM 253 CG PHE A 20 0.152 -7.713 1.488 1.00 0.68 C ATOM 254 CD1 PHE A 20 0.005 -9.097 1.703 1.00 0.82 C ATOM 255 CD2 PHE A 20 1.435 -7.139 1.472 1.00 0.82 C ATOM 256 CE1 PHE A 20 1.139 -9.909 1.853 1.00 0.97 C ATOM 257 CE2 PHE A 20 2.558 -7.940 1.732 1.00 0.93 C ATOM 258 CZ PHE A 20 2.416 -9.329 1.879 1.00 0.97 C ATOM 0 H PHE A 20 -2.540 -5.262 0.122 1.00 0.55 H new ATOM 0 HA PHE A 20 -0.583 -6.819 -0.951 1.00 0.58 H new ATOM 0 HB2 PHE A 20 -0.847 -5.829 1.387 1.00 0.62 H new ATOM 0 HB3 PHE A 20 -1.895 -7.180 1.773 1.00 0.62 H new ATOM 0 HD1 PHE A 20 -0.982 -9.534 1.752 1.00 0.82 H new ATOM 0 HD2 PHE A 20 1.556 -6.087 1.261 1.00 0.82 H new ATOM 0 HE1 PHE A 20 1.029 -10.979 1.948 1.00 0.97 H new ATOM 0 HE2 PHE A 20 3.534 -7.486 1.819 1.00 0.93 H new ATOM 0 HZ PHE A 20 3.289 -9.950 2.012 1.00 0.97 H new ATOM 268 N HIS A 21 -3.206 -8.686 -0.220 1.00 0.70 N ATOM 269 CA HIS A 21 -3.834 -9.968 -0.473 1.00 0.82 C ATOM 270 C HIS A 21 -4.409 -10.076 -1.889 1.00 0.66 C ATOM 271 O HIS A 21 -4.279 -11.125 -2.513 1.00 0.89 O ATOM 272 CB HIS A 21 -4.853 -10.279 0.628 1.00 1.27 C ATOM 273 CG HIS A 21 -4.157 -10.673 1.908 1.00 2.68 C ATOM 274 ND1 HIS A 21 -3.770 -11.954 2.236 1.00 3.56 N ATOM 275 CD2 HIS A 21 -3.516 -9.822 2.768 1.00 4.22 C ATOM 276 CE1 HIS A 21 -2.919 -11.871 3.272 1.00 5.12 C ATOM 277 NE2 HIS A 21 -2.714 -10.589 3.619 1.00 5.66 N ATOM 0 H HIS A 21 -3.783 -8.044 0.324 1.00 0.70 H new ATOM 0 HA HIS A 21 -3.066 -10.740 -0.434 1.00 0.82 H new ATOM 0 HB2 HIS A 21 -5.482 -9.406 0.805 1.00 1.27 H new ATOM 0 HB3 HIS A 21 -5.511 -11.085 0.304 1.00 1.27 H new ATOM 0 HD1 HIS A 21 -4.075 -12.811 1.775 1.00 3.56 H new ATOM 0 HD2 HIS A 21 -3.613 -8.746 2.786 1.00 4.22 H new ATOM 0 HE1 HIS A 21 -2.462 -12.719 3.760 1.00 5.12 H new ATOM 285 N PHE A 22 -5.045 -9.016 -2.397 1.00 0.71 N ATOM 286 CA PHE A 22 -5.626 -8.989 -3.736 1.00 0.90 C ATOM 287 C PHE A 22 -4.548 -9.170 -4.806 1.00 0.89 C ATOM 288 O PHE A 22 -4.581 -10.131 -5.571 1.00 1.15 O ATOM 289 CB PHE A 22 -6.387 -7.671 -3.944 1.00 1.10 C ATOM 290 CG PHE A 22 -6.885 -7.433 -5.355 1.00 1.35 C ATOM 291 CD1 PHE A 22 -7.882 -8.263 -5.901 1.00 1.78 C ATOM 292 CD2 PHE A 22 -6.309 -6.419 -6.145 1.00 1.43 C ATOM 293 CE1 PHE A 22 -8.301 -8.078 -7.230 1.00 2.05 C ATOM 294 CE2 PHE A 22 -6.722 -6.242 -7.476 1.00 1.70 C ATOM 295 CZ PHE A 22 -7.720 -7.070 -8.019 1.00 1.93 C ATOM 0 H PHE A 22 -5.170 -8.145 -1.882 1.00 0.71 H new ATOM 0 HA PHE A 22 -6.325 -9.820 -3.831 1.00 0.90 H new ATOM 0 HB2 PHE A 22 -7.240 -7.651 -3.266 1.00 1.10 H new ATOM 0 HB3 PHE A 22 -5.735 -6.844 -3.661 1.00 1.10 H new ATOM 0 HD1 PHE A 22 -8.325 -9.042 -5.299 1.00 1.78 H new ATOM 0 HD2 PHE A 22 -5.548 -5.776 -5.727 1.00 1.43 H new ATOM 0 HE1 PHE A 22 -9.071 -8.711 -7.646 1.00 2.05 H new ATOM 0 HE2 PHE A 22 -6.273 -5.469 -8.082 1.00 1.70 H new ATOM 0 HZ PHE A 22 -8.040 -6.932 -9.041 1.00 1.93 H new ATOM 305 N ASN A 23 -3.602 -8.231 -4.877 1.00 0.84 N ATOM 306 CA ASN A 23 -2.510 -8.220 -5.806 1.00 1.10 C ATOM 307 C ASN A 23 -1.297 -7.749 -4.998 1.00 1.12 C ATOM 308 O ASN A 23 -1.192 -6.584 -4.616 1.00 1.55 O ATOM 309 CB ASN A 23 -2.863 -7.290 -6.973 1.00 1.55 C ATOM 310 CG ASN A 23 -1.602 -6.988 -7.754 1.00 1.97 C ATOM 311 OD1 ASN A 23 -1.313 -7.600 -8.776 1.00 2.75 O ATOM 312 ND2 ASN A 23 -0.788 -6.114 -7.187 1.00 1.78 N ATOM 0 H ASN A 23 -3.592 -7.426 -4.250 1.00 0.84 H new ATOM 0 HA ASN A 23 -2.296 -9.192 -6.250 1.00 1.10 H new ATOM 0 HB2 ASN A 23 -3.604 -7.760 -7.620 1.00 1.55 H new ATOM 0 HB3 ASN A 23 -3.306 -6.367 -6.599 1.00 1.55 H new ATOM 0 HD21 ASN A 23 0.125 -5.925 -7.600 1.00 1.78 H new ATOM 0 HD22 ASN A 23 -1.073 -5.629 -6.336 1.00 1.78 H new ATOM 319 N ARG A 24 -0.365 -8.659 -4.744 1.00 1.09 N ATOM 320 CA ARG A 24 0.752 -8.445 -3.858 1.00 1.09 C ATOM 321 C ARG A 24 1.796 -7.461 -4.394 1.00 1.06 C ATOM 322 O ARG A 24 2.462 -6.792 -3.599 1.00 1.10 O ATOM 323 CB ARG A 24 1.378 -9.820 -3.665 1.00 1.26 C ATOM 324 CG ARG A 24 2.330 -9.805 -2.474 1.00 1.20 C ATOM 325 CD ARG A 24 2.818 -11.201 -2.114 1.00 1.56 C ATOM 326 NE ARG A 24 1.763 -11.953 -1.443 1.00 2.03 N ATOM 327 CZ ARG A 24 1.795 -13.275 -1.246 1.00 2.81 C ATOM 328 NH1 ARG A 24 2.817 -14.029 -1.651 1.00 3.38 N ATOM 329 NH2 ARG A 24 0.772 -13.855 -0.629 1.00 4.28 N ATOM 0 H ARG A 24 -0.373 -9.588 -5.164 1.00 1.09 H new ATOM 0 HA ARG A 24 0.400 -7.993 -2.931 1.00 1.09 H new ATOM 0 HB2 ARG A 24 0.597 -10.564 -3.506 1.00 1.26 H new ATOM 0 HB3 ARG A 24 1.917 -10.112 -4.566 1.00 1.26 H new ATOM 0 HG2 ARG A 24 3.186 -9.170 -2.702 1.00 1.20 H new ATOM 0 HG3 ARG A 24 1.827 -9.364 -1.614 1.00 1.20 H new ATOM 0 HD2 ARG A 24 3.131 -11.727 -3.016 1.00 1.56 H new ATOM 0 HD3 ARG A 24 3.692 -11.132 -1.466 1.00 1.56 H new ATOM 0 HE ARG A 24 0.951 -11.438 -1.103 1.00 2.03 H new ATOM 0 HH11 ARG A 24 3.609 -13.600 -2.129 1.00 3.38 H new ATOM 0 HH12 ARG A 24 2.807 -15.035 -1.483 1.00 3.38 H new ATOM 0 HH21 ARG A 24 -0.019 -13.293 -0.315 1.00 4.28 H new ATOM 0 HH22 ARG A 24 0.777 -14.862 -0.469 1.00 4.28 H new ATOM 343 N TYR A 25 2.031 -7.447 -5.710 1.00 1.13 N ATOM 344 CA TYR A 25 3.121 -6.713 -6.349 1.00 1.23 C ATOM 345 C TYR A 25 2.554 -5.589 -7.211 1.00 1.27 C ATOM 346 O TYR A 25 1.811 -5.855 -8.151 1.00 1.51 O ATOM 347 CB TYR A 25 3.968 -7.679 -7.188 1.00 1.42 C ATOM 348 CG TYR A 25 4.798 -8.634 -6.352 1.00 1.39 C ATOM 349 CD1 TYR A 25 6.033 -8.213 -5.827 1.00 1.62 C ATOM 350 CD2 TYR A 25 4.293 -9.902 -6.010 1.00 1.66 C ATOM 351 CE1 TYR A 25 6.693 -8.998 -4.866 1.00 1.75 C ATOM 352 CE2 TYR A 25 4.956 -10.687 -5.050 1.00 1.75 C ATOM 353 CZ TYR A 25 6.128 -10.211 -4.440 1.00 1.65 C ATOM 354 OH TYR A 25 6.640 -10.827 -3.340 1.00 1.93 O ATOM 0 H TYR A 25 1.452 -7.960 -6.375 1.00 1.13 H new ATOM 0 HA TYR A 25 3.760 -6.267 -5.587 1.00 1.23 H new ATOM 0 HB2 TYR A 25 3.311 -8.255 -7.839 1.00 1.42 H new ATOM 0 HB3 TYR A 25 4.631 -7.103 -7.833 1.00 1.42 H new ATOM 0 HD1 TYR A 25 6.474 -7.286 -6.162 1.00 1.62 H new ATOM 0 HD2 TYR A 25 3.396 -10.272 -6.485 1.00 1.66 H new ATOM 0 HE1 TYR A 25 7.636 -8.668 -4.455 1.00 1.75 H new ATOM 0 HE2 TYR A 25 4.564 -11.657 -4.782 1.00 1.75 H new ATOM 0 HH TYR A 25 6.145 -11.655 -3.168 1.00 1.93 H new ATOM 364 N LEU A 26 2.877 -4.339 -6.878 1.00 1.23 N ATOM 365 CA LEU A 26 2.365 -3.159 -7.547 1.00 1.22 C ATOM 366 C LEU A 26 3.200 -2.866 -8.793 1.00 1.42 C ATOM 367 O LEU A 26 4.427 -2.942 -8.738 1.00 1.64 O ATOM 368 CB LEU A 26 2.455 -1.971 -6.580 1.00 1.09 C ATOM 369 CG LEU A 26 1.397 -2.026 -5.468 1.00 1.07 C ATOM 370 CD1 LEU A 26 1.793 -1.073 -4.336 1.00 1.18 C ATOM 371 CD2 LEU A 26 0.024 -1.621 -6.011 1.00 1.21 C ATOM 0 H LEU A 26 3.519 -4.122 -6.115 1.00 1.23 H new ATOM 0 HA LEU A 26 1.330 -3.323 -7.846 1.00 1.22 H new ATOM 0 HB2 LEU A 26 3.447 -1.949 -6.130 1.00 1.09 H new ATOM 0 HB3 LEU A 26 2.339 -1.043 -7.140 1.00 1.09 H new ATOM 0 HG LEU A 26 1.341 -3.048 -5.092 1.00 1.07 H new ATOM 0 HD11 LEU A 26 1.042 -1.113 -3.547 1.00 1.18 H new ATOM 0 HD12 LEU A 26 2.760 -1.371 -3.931 1.00 1.18 H new ATOM 0 HD13 LEU A 26 1.859 -0.056 -4.723 1.00 1.18 H new ATOM 0 HD21 LEU A 26 -0.712 -1.666 -5.209 1.00 1.21 H new ATOM 0 HD22 LEU A 26 0.073 -0.605 -6.402 1.00 1.21 H new ATOM 0 HD23 LEU A 26 -0.267 -2.303 -6.809 1.00 1.21 H new ATOM 383 N THR A 27 2.557 -2.486 -9.902 1.00 1.49 N ATOM 384 CA THR A 27 3.279 -1.959 -11.053 1.00 1.60 C ATOM 385 C THR A 27 3.767 -0.551 -10.712 1.00 1.22 C ATOM 386 O THR A 27 3.180 0.106 -9.851 1.00 1.74 O ATOM 387 CB THR A 27 2.393 -1.944 -12.310 1.00 1.95 C ATOM 388 OG1 THR A 27 1.428 -0.912 -12.234 1.00 3.34 O ATOM 389 CG2 THR A 27 1.696 -3.290 -12.533 1.00 1.83 C ATOM 0 H THR A 27 1.545 -2.535 -10.022 1.00 1.49 H new ATOM 0 HA THR A 27 4.130 -2.603 -11.274 1.00 1.60 H new ATOM 0 HB THR A 27 3.050 -1.758 -13.160 1.00 1.95 H new ATOM 0 HG1 THR A 27 0.877 -0.919 -13.044 1.00 3.34 H new ATOM 0 HG21 THR A 27 1.080 -3.237 -13.431 1.00 1.83 H new ATOM 0 HG22 THR A 27 2.445 -4.072 -12.653 1.00 1.83 H new ATOM 0 HG23 THR A 27 1.066 -3.520 -11.674 1.00 1.83 H new ATOM 397 N ARG A 28 4.811 -0.074 -11.400 1.00 1.30 N ATOM 398 CA ARG A 28 5.368 1.263 -11.204 1.00 1.35 C ATOM 399 C ARG A 28 4.261 2.325 -11.207 1.00 1.09 C ATOM 400 O ARG A 28 4.218 3.181 -10.326 1.00 1.22 O ATOM 401 CB ARG A 28 6.421 1.541 -12.289 1.00 1.72 C ATOM 402 CG ARG A 28 7.190 2.845 -12.025 1.00 1.86 C ATOM 403 CD ARG A 28 8.137 3.194 -13.181 1.00 2.95 C ATOM 404 NE ARG A 28 9.197 2.185 -13.357 1.00 4.24 N ATOM 405 CZ ARG A 28 10.129 2.216 -14.325 1.00 5.45 C ATOM 406 NH1 ARG A 28 10.138 3.221 -15.208 1.00 5.73 N ATOM 407 NH2 ARG A 28 11.047 1.246 -14.406 1.00 6.91 N ATOM 0 H ARG A 28 5.296 -0.615 -12.116 1.00 1.30 H new ATOM 0 HA ARG A 28 5.852 1.311 -10.229 1.00 1.35 H new ATOM 0 HB2 ARG A 28 7.123 0.709 -12.334 1.00 1.72 H new ATOM 0 HB3 ARG A 28 5.933 1.599 -13.262 1.00 1.72 H new ATOM 0 HG2 ARG A 28 6.482 3.660 -11.877 1.00 1.86 H new ATOM 0 HG3 ARG A 28 7.763 2.748 -11.103 1.00 1.86 H new ATOM 0 HD2 ARG A 28 7.564 3.281 -14.104 1.00 2.95 H new ATOM 0 HD3 ARG A 28 8.591 4.167 -12.995 1.00 2.95 H new ATOM 0 HE ARG A 28 9.225 1.408 -12.697 1.00 4.24 H new ATOM 0 HH11 ARG A 28 9.439 3.961 -15.146 1.00 5.73 H new ATOM 0 HH12 ARG A 28 10.844 3.247 -15.944 1.00 5.73 H new ATOM 0 HH21 ARG A 28 11.041 0.480 -13.732 1.00 6.91 H new ATOM 0 HH22 ARG A 28 11.753 1.272 -15.142 1.00 6.91 H new ATOM 421 N ARG A 29 3.360 2.254 -12.192 1.00 0.90 N ATOM 422 CA ARG A 29 2.237 3.174 -12.287 1.00 0.80 C ATOM 423 C ARG A 29 1.326 2.984 -11.082 1.00 0.76 C ATOM 424 O ARG A 29 1.034 3.952 -10.372 1.00 0.97 O ATOM 425 CB ARG A 29 1.477 2.946 -13.609 1.00 0.82 C ATOM 426 CG ARG A 29 0.098 3.630 -13.677 1.00 1.05 C ATOM 427 CD ARG A 29 0.168 5.165 -13.710 1.00 2.04 C ATOM 428 NE ARG A 29 0.091 5.687 -15.084 1.00 2.69 N ATOM 429 CZ ARG A 29 -1.040 5.823 -15.803 1.00 2.99 C ATOM 430 NH1 ARG A 29 -2.225 5.465 -15.300 1.00 2.85 N ATOM 431 NH2 ARG A 29 -0.977 6.318 -17.045 1.00 4.42 N ATOM 0 H ARG A 29 3.393 1.560 -12.938 1.00 0.90 H new ATOM 0 HA ARG A 29 2.600 4.202 -12.286 1.00 0.80 H new ATOM 0 HB2 ARG A 29 2.090 3.309 -14.434 1.00 0.82 H new ATOM 0 HB3 ARG A 29 1.345 1.874 -13.758 1.00 0.82 H new ATOM 0 HG2 ARG A 29 -0.427 3.280 -14.566 1.00 1.05 H new ATOM 0 HG3 ARG A 29 -0.493 3.321 -12.815 1.00 1.05 H new ATOM 0 HD2 ARG A 29 -0.648 5.579 -13.118 1.00 2.04 H new ATOM 0 HD3 ARG A 29 1.097 5.496 -13.247 1.00 2.04 H new ATOM 0 HE ARG A 29 0.965 5.969 -15.528 1.00 2.69 H new ATOM 0 HH11 ARG A 29 -2.284 5.081 -14.357 1.00 2.85 H new ATOM 0 HH12 ARG A 29 -3.071 5.575 -15.859 1.00 2.85 H new ATOM 0 HH21 ARG A 29 -0.077 6.589 -17.441 1.00 4.42 H new ATOM 0 HH22 ARG A 29 -1.829 6.424 -17.596 1.00 4.42 H new ATOM 445 N ARG A 30 0.861 1.747 -10.864 1.00 0.67 N ATOM 446 CA ARG A 30 -0.157 1.512 -9.859 1.00 0.70 C ATOM 447 C ARG A 30 0.343 2.047 -8.511 1.00 0.60 C ATOM 448 O ARG A 30 -0.382 2.740 -7.819 1.00 0.67 O ATOM 449 CB ARG A 30 -0.593 0.040 -9.830 1.00 0.84 C ATOM 450 CG ARG A 30 -2.093 -0.133 -9.538 1.00 1.48 C ATOM 451 CD ARG A 30 -2.521 0.441 -8.185 1.00 1.25 C ATOM 452 NE ARG A 30 -3.875 -0.005 -7.820 1.00 1.29 N ATOM 453 CZ ARG A 30 -4.228 -0.603 -6.676 1.00 1.41 C ATOM 454 NH1 ARG A 30 -3.425 -0.546 -5.620 1.00 3.03 N ATOM 455 NH2 ARG A 30 -5.383 -1.259 -6.562 1.00 1.93 N ATOM 0 H ARG A 30 1.173 0.915 -11.365 1.00 0.67 H new ATOM 0 HA ARG A 30 -1.066 2.059 -10.109 1.00 0.70 H new ATOM 0 HB2 ARG A 30 -0.359 -0.422 -10.789 1.00 0.84 H new ATOM 0 HB3 ARG A 30 -0.017 -0.490 -9.072 1.00 0.84 H new ATOM 0 HG2 ARG A 30 -2.667 0.352 -10.328 1.00 1.48 H new ATOM 0 HG3 ARG A 30 -2.341 -1.194 -9.569 1.00 1.48 H new ATOM 0 HD2 ARG A 30 -1.814 0.131 -7.416 1.00 1.25 H new ATOM 0 HD3 ARG A 30 -2.492 1.530 -8.224 1.00 1.25 H new ATOM 0 HE ARG A 30 -4.614 0.157 -8.504 1.00 1.29 H new ATOM 0 HH11 ARG A 30 -2.538 -0.046 -5.680 1.00 3.03 H new ATOM 0 HH12 ARG A 30 -3.695 -1.002 -4.749 1.00 3.03 H new ATOM 0 HH21 ARG A 30 -6.019 -1.313 -7.357 1.00 1.93 H new ATOM 0 HH22 ARG A 30 -5.630 -1.707 -5.680 1.00 1.93 H new ATOM 469 N ARG A 31 1.608 1.806 -8.166 1.00 0.60 N ATOM 470 CA ARG A 31 2.277 2.277 -6.960 1.00 0.75 C ATOM 471 C ARG A 31 2.011 3.762 -6.664 1.00 0.75 C ATOM 472 O ARG A 31 1.835 4.140 -5.506 1.00 0.99 O ATOM 473 CB ARG A 31 3.784 2.050 -7.201 1.00 1.02 C ATOM 474 CG ARG A 31 4.503 1.396 -6.037 1.00 1.67 C ATOM 475 CD ARG A 31 4.610 2.308 -4.821 1.00 0.95 C ATOM 476 NE ARG A 31 6.010 2.379 -4.385 1.00 2.03 N ATOM 477 CZ ARG A 31 6.527 3.414 -3.716 1.00 2.60 C ATOM 478 NH1 ARG A 31 5.735 4.216 -3.013 1.00 3.16 N ATOM 479 NH2 ARG A 31 7.835 3.667 -3.758 1.00 3.75 N ATOM 0 H ARG A 31 2.224 1.246 -8.755 1.00 0.60 H new ATOM 0 HA ARG A 31 1.900 1.734 -6.093 1.00 0.75 H new ATOM 0 HB2 ARG A 31 3.910 1.429 -8.088 1.00 1.02 H new ATOM 0 HB3 ARG A 31 4.256 3.009 -7.414 1.00 1.02 H new ATOM 0 HG2 ARG A 31 3.976 0.484 -5.756 1.00 1.67 H new ATOM 0 HG3 ARG A 31 5.504 1.101 -6.353 1.00 1.67 H new ATOM 0 HD2 ARG A 31 4.243 3.305 -5.067 1.00 0.95 H new ATOM 0 HD3 ARG A 31 3.985 1.929 -4.013 1.00 0.95 H new ATOM 0 HE ARG A 31 6.623 1.594 -4.605 1.00 2.03 H new ATOM 0 HH11 ARG A 31 4.730 4.042 -2.983 1.00 3.16 H new ATOM 0 HH12 ARG A 31 6.132 5.005 -2.503 1.00 3.16 H new ATOM 0 HH21 ARG A 31 8.453 3.068 -4.305 1.00 3.75 H new ATOM 0 HH22 ARG A 31 8.218 4.460 -3.243 1.00 3.75 H new ATOM 493 N ILE A 32 2.000 4.613 -7.691 1.00 0.62 N ATOM 494 CA ILE A 32 1.657 6.021 -7.514 1.00 0.77 C ATOM 495 C ILE A 32 0.147 6.177 -7.370 1.00 0.76 C ATOM 496 O ILE A 32 -0.327 6.897 -6.492 1.00 0.80 O ATOM 497 CB ILE A 32 2.255 6.859 -8.659 1.00 0.98 C ATOM 498 CG1 ILE A 32 3.763 7.080 -8.439 1.00 1.15 C ATOM 499 CG2 ILE A 32 1.537 8.201 -8.851 1.00 1.32 C ATOM 500 CD1 ILE A 32 4.099 8.015 -7.265 1.00 1.44 C ATOM 0 H ILE A 32 2.224 4.351 -8.651 1.00 0.62 H new ATOM 0 HA ILE A 32 2.096 6.401 -6.592 1.00 0.77 H new ATOM 0 HB ILE A 32 2.107 6.288 -9.576 1.00 0.98 H new ATOM 0 HG12 ILE A 32 4.239 6.115 -8.267 1.00 1.15 H new ATOM 0 HG13 ILE A 32 4.195 7.491 -9.351 1.00 1.15 H new ATOM 0 HG21 ILE A 32 2.002 8.748 -9.671 1.00 1.32 H new ATOM 0 HG22 ILE A 32 0.487 8.022 -9.083 1.00 1.32 H new ATOM 0 HG23 ILE A 32 1.611 8.788 -7.935 1.00 1.32 H new ATOM 0 HD11 ILE A 32 5.181 8.117 -7.179 1.00 1.44 H new ATOM 0 HD12 ILE A 32 3.655 8.995 -7.442 1.00 1.44 H new ATOM 0 HD13 ILE A 32 3.699 7.597 -6.341 1.00 1.44 H new ATOM 512 N GLU A 33 -0.621 5.494 -8.212 1.00 0.78 N ATOM 513 CA GLU A 33 -2.060 5.576 -8.213 1.00 0.87 C ATOM 514 C GLU A 33 -2.599 5.165 -6.837 1.00 0.76 C ATOM 515 O GLU A 33 -3.563 5.765 -6.369 1.00 0.73 O ATOM 516 CB GLU A 33 -2.535 4.576 -9.264 1.00 0.96 C ATOM 517 CG GLU A 33 -2.710 5.254 -10.617 1.00 1.32 C ATOM 518 CD GLU A 33 -3.020 4.248 -11.719 1.00 2.34 C ATOM 519 OE1 GLU A 33 -3.288 3.075 -11.381 1.00 3.06 O ATOM 520 OE2 GLU A 33 -2.918 4.660 -12.896 1.00 3.41 O ATOM 0 H GLU A 33 -0.247 4.861 -8.919 1.00 0.78 H new ATOM 0 HA GLU A 33 -2.406 6.587 -8.429 1.00 0.87 H new ATOM 0 HB2 GLU A 33 -1.814 3.763 -9.350 1.00 0.96 H new ATOM 0 HB3 GLU A 33 -3.480 4.133 -8.950 1.00 0.96 H new ATOM 0 HG2 GLU A 33 -3.516 5.985 -10.555 1.00 1.32 H new ATOM 0 HG3 GLU A 33 -1.802 5.801 -10.869 1.00 1.32 H new ATOM 527 N ILE A 34 -2.009 4.163 -6.165 1.00 0.73 N ATOM 528 CA ILE A 34 -2.469 3.786 -4.847 1.00 0.67 C ATOM 529 C ILE A 34 -2.131 4.924 -3.889 1.00 0.57 C ATOM 530 O ILE A 34 -2.983 5.318 -3.102 1.00 0.56 O ATOM 531 CB ILE A 34 -2.011 2.360 -4.460 1.00 0.70 C ATOM 532 CG1 ILE A 34 -1.930 2.042 -2.969 1.00 0.76 C ATOM 533 CG2 ILE A 34 -0.686 1.857 -5.022 1.00 0.70 C ATOM 534 CD1 ILE A 34 -2.616 0.689 -2.742 1.00 1.42 C ATOM 0 H ILE A 34 -1.225 3.615 -6.518 1.00 0.73 H new ATOM 0 HA ILE A 34 -3.553 3.676 -4.804 1.00 0.67 H new ATOM 0 HB ILE A 34 -2.846 1.848 -4.938 1.00 0.70 H new ATOM 0 HG12 ILE A 34 -0.891 2.003 -2.642 1.00 0.76 H new ATOM 0 HG13 ILE A 34 -2.419 2.821 -2.385 1.00 0.76 H new ATOM 0 HG21 ILE A 34 -0.500 0.845 -4.664 1.00 0.70 H new ATOM 0 HG22 ILE A 34 -0.730 1.854 -6.111 1.00 0.70 H new ATOM 0 HG23 ILE A 34 0.121 2.512 -4.693 1.00 0.70 H new ATOM 0 HD11 ILE A 34 -2.575 0.433 -1.683 1.00 1.42 H new ATOM 0 HD12 ILE A 34 -3.657 0.751 -3.060 1.00 1.42 H new ATOM 0 HD13 ILE A 34 -2.105 -0.080 -3.321 1.00 1.42 H new ATOM 546 N ALA A 35 -0.950 5.540 -3.994 1.00 0.55 N ATOM 547 CA ALA A 35 -0.680 6.724 -3.189 1.00 0.55 C ATOM 548 C ALA A 35 -1.731 7.804 -3.396 1.00 0.58 C ATOM 549 O ALA A 35 -2.210 8.353 -2.410 1.00 0.56 O ATOM 550 CB ALA A 35 0.745 7.246 -3.407 1.00 0.63 C ATOM 0 H ALA A 35 -0.191 5.247 -4.609 1.00 0.55 H new ATOM 0 HA ALA A 35 -0.747 6.425 -2.143 1.00 0.55 H new ATOM 0 HB1 ALA A 35 0.907 8.129 -2.789 1.00 0.63 H new ATOM 0 HB2 ALA A 35 1.462 6.473 -3.130 1.00 0.63 H new ATOM 0 HB3 ALA A 35 0.880 7.507 -4.457 1.00 0.63 H new ATOM 556 N HIS A 36 -2.142 8.065 -4.637 1.00 0.70 N ATOM 557 CA HIS A 36 -3.274 8.958 -4.884 1.00 0.74 C ATOM 558 C HIS A 36 -4.545 8.478 -4.174 1.00 0.70 C ATOM 559 O HIS A 36 -5.131 9.218 -3.388 1.00 0.72 O ATOM 560 CB HIS A 36 -3.500 9.149 -6.390 1.00 0.88 C ATOM 561 CG HIS A 36 -2.308 9.728 -7.107 1.00 0.97 C ATOM 562 ND1 HIS A 36 -2.110 9.754 -8.468 1.00 1.15 N ATOM 563 CD2 HIS A 36 -1.260 10.384 -6.522 1.00 1.01 C ATOM 564 CE1 HIS A 36 -0.963 10.419 -8.693 1.00 1.23 C ATOM 565 NE2 HIS A 36 -0.407 10.820 -7.538 1.00 1.16 N ATOM 0 H HIS A 36 -1.714 7.676 -5.477 1.00 0.70 H new ATOM 0 HA HIS A 36 -3.027 9.931 -4.459 1.00 0.74 H new ATOM 0 HB2 HIS A 36 -3.751 8.187 -6.837 1.00 0.88 H new ATOM 0 HB3 HIS A 36 -4.358 9.804 -6.541 1.00 0.88 H new ATOM 0 HD2 HIS A 36 -1.118 10.537 -5.462 1.00 1.01 H new ATOM 0 HE1 HIS A 36 -0.545 10.606 -9.671 1.00 1.23 H new ATOM 0 HE2 HIS A 36 0.464 11.339 -7.426 1.00 1.16 H new ATOM 573 N ALA A 37 -4.968 7.241 -4.437 1.00 0.69 N ATOM 574 CA ALA A 37 -6.206 6.674 -3.909 1.00 0.73 C ATOM 575 C ALA A 37 -6.236 6.659 -2.378 1.00 0.63 C ATOM 576 O ALA A 37 -7.300 6.779 -1.767 1.00 0.70 O ATOM 577 CB ALA A 37 -6.395 5.258 -4.457 1.00 0.86 C ATOM 0 H ALA A 37 -4.450 6.595 -5.033 1.00 0.69 H new ATOM 0 HA ALA A 37 -7.027 7.312 -4.236 1.00 0.73 H new ATOM 0 HB1 ALA A 37 -7.319 4.836 -4.062 1.00 0.86 H new ATOM 0 HB2 ALA A 37 -6.448 5.293 -5.545 1.00 0.86 H new ATOM 0 HB3 ALA A 37 -5.553 4.635 -4.154 1.00 0.86 H new ATOM 583 N LEU A 38 -5.077 6.483 -1.743 1.00 0.55 N ATOM 584 CA LEU A 38 -4.979 6.494 -0.296 1.00 0.54 C ATOM 585 C LEU A 38 -4.835 7.919 0.206 1.00 0.47 C ATOM 586 O LEU A 38 -5.345 8.261 1.268 1.00 0.58 O ATOM 587 CB LEU A 38 -3.829 5.617 0.164 1.00 0.61 C ATOM 588 CG LEU A 38 -3.964 4.151 -0.268 1.00 0.94 C ATOM 589 CD1 LEU A 38 -2.957 3.258 0.455 1.00 1.38 C ATOM 590 CD2 LEU A 38 -5.358 3.580 -0.058 1.00 1.53 C ATOM 0 H LEU A 38 -4.189 6.330 -2.220 1.00 0.55 H new ATOM 0 HA LEU A 38 -5.895 6.082 0.128 1.00 0.54 H new ATOM 0 HB2 LEU A 38 -2.896 6.019 -0.231 1.00 0.61 H new ATOM 0 HB3 LEU A 38 -3.761 5.662 1.251 1.00 0.61 H new ATOM 0 HG LEU A 38 -3.761 4.156 -1.339 1.00 0.94 H new ATOM 0 HD11 LEU A 38 -3.082 2.227 0.124 1.00 1.38 H new ATOM 0 HD12 LEU A 38 -1.945 3.592 0.227 1.00 1.38 H new ATOM 0 HD13 LEU A 38 -3.125 3.317 1.530 1.00 1.38 H new ATOM 0 HD21 LEU A 38 -5.379 2.541 -0.386 1.00 1.53 H new ATOM 0 HD22 LEU A 38 -5.617 3.632 0.999 1.00 1.53 H new ATOM 0 HD23 LEU A 38 -6.079 4.157 -0.637 1.00 1.53 H new ATOM 602 N SER A 39 -4.100 8.730 -0.543 1.00 0.41 N ATOM 603 CA SER A 39 -3.469 9.952 -0.105 1.00 0.47 C ATOM 604 C SER A 39 -2.512 9.690 1.056 1.00 0.54 C ATOM 605 O SER A 39 -2.629 10.237 2.151 1.00 0.72 O ATOM 606 CB SER A 39 -4.438 11.133 -0.021 1.00 0.59 C ATOM 607 OG SER A 39 -5.393 10.996 1.013 1.00 1.60 O ATOM 0 H SER A 39 -3.923 8.535 -1.528 1.00 0.41 H new ATOM 0 HA SER A 39 -2.798 10.324 -0.879 1.00 0.47 H new ATOM 0 HB2 SER A 39 -3.870 12.050 0.136 1.00 0.59 H new ATOM 0 HB3 SER A 39 -4.956 11.238 -0.974 1.00 0.59 H new ATOM 0 HG SER A 39 -5.444 10.057 1.289 1.00 1.60 H new ATOM 613 N LEU A 40 -1.525 8.839 0.762 1.00 0.57 N ATOM 614 CA LEU A 40 -0.278 8.734 1.491 1.00 0.62 C ATOM 615 C LEU A 40 0.817 9.325 0.610 1.00 0.57 C ATOM 616 O LEU A 40 0.660 9.441 -0.602 1.00 0.87 O ATOM 617 CB LEU A 40 0.023 7.262 1.765 1.00 0.65 C ATOM 618 CG LEU A 40 -0.771 6.712 2.955 1.00 0.97 C ATOM 619 CD1 LEU A 40 -0.791 5.185 2.891 1.00 1.25 C ATOM 620 CD2 LEU A 40 -0.164 7.136 4.299 1.00 1.21 C ATOM 0 H LEU A 40 -1.584 8.186 -0.019 1.00 0.57 H new ATOM 0 HA LEU A 40 -0.335 9.265 2.441 1.00 0.62 H new ATOM 0 HB2 LEU A 40 -0.208 6.676 0.876 1.00 0.65 H new ATOM 0 HB3 LEU A 40 1.089 7.142 1.957 1.00 0.65 H new ATOM 0 HG LEU A 40 -1.780 7.120 2.890 1.00 0.97 H new ATOM 0 HD11 LEU A 40 -1.355 4.793 3.737 1.00 1.25 H new ATOM 0 HD12 LEU A 40 -1.262 4.866 1.961 1.00 1.25 H new ATOM 0 HD13 LEU A 40 0.230 4.806 2.929 1.00 1.25 H new ATOM 0 HD21 LEU A 40 -0.759 6.723 5.113 1.00 1.21 H new ATOM 0 HD22 LEU A 40 0.857 6.762 4.371 1.00 1.21 H new ATOM 0 HD23 LEU A 40 -0.158 8.224 4.369 1.00 1.21 H new ATOM 632 N THR A 41 1.949 9.667 1.219 1.00 0.64 N ATOM 633 CA THR A 41 3.001 10.451 0.585 1.00 0.74 C ATOM 634 C THR A 41 4.084 9.545 -0.014 1.00 0.80 C ATOM 635 O THR A 41 5.271 9.828 0.146 1.00 1.12 O ATOM 636 CB THR A 41 3.530 11.508 1.578 1.00 1.12 C ATOM 637 OG1 THR A 41 4.563 12.272 0.992 1.00 1.98 O ATOM 638 CG2 THR A 41 4.041 10.921 2.899 1.00 1.13 C ATOM 0 H THR A 41 2.163 9.403 2.181 1.00 0.64 H new ATOM 0 HA THR A 41 2.597 11.000 -0.265 1.00 0.74 H new ATOM 0 HB THR A 41 2.670 12.135 1.812 1.00 1.12 H new ATOM 0 HG1 THR A 41 5.210 11.673 0.563 1.00 1.98 H new ATOM 0 HG21 THR A 41 4.395 11.727 3.542 1.00 1.13 H new ATOM 0 HG22 THR A 41 3.231 10.388 3.398 1.00 1.13 H new ATOM 0 HG23 THR A 41 4.860 10.231 2.698 1.00 1.13 H new ATOM 646 N GLU A 42 3.675 8.474 -0.711 1.00 0.68 N ATOM 647 CA GLU A 42 4.506 7.600 -1.542 1.00 0.83 C ATOM 648 C GLU A 42 5.380 6.710 -0.669 1.00 0.84 C ATOM 649 O GLU A 42 5.206 5.489 -0.634 1.00 0.81 O ATOM 650 CB GLU A 42 5.295 8.429 -2.584 1.00 1.21 C ATOM 651 CG GLU A 42 6.259 7.634 -3.478 1.00 1.83 C ATOM 652 CD GLU A 42 7.512 7.181 -2.734 1.00 2.92 C ATOM 653 OE1 GLU A 42 8.288 8.055 -2.298 1.00 4.21 O ATOM 654 OE2 GLU A 42 7.628 5.948 -2.552 1.00 3.50 O ATOM 0 H GLU A 42 2.698 8.181 -0.707 1.00 0.68 H new ATOM 0 HA GLU A 42 3.871 6.926 -2.117 1.00 0.83 H new ATOM 0 HB2 GLU A 42 4.581 8.949 -3.223 1.00 1.21 H new ATOM 0 HB3 GLU A 42 5.865 9.193 -2.056 1.00 1.21 H new ATOM 0 HG2 GLU A 42 5.742 6.761 -3.877 1.00 1.83 H new ATOM 0 HG3 GLU A 42 6.549 8.249 -4.330 1.00 1.83 H new ATOM 661 N ARG A 43 6.318 7.330 0.032 1.00 0.94 N ATOM 662 CA ARG A 43 7.335 6.637 0.805 1.00 0.93 C ATOM 663 C ARG A 43 6.644 5.745 1.830 1.00 0.81 C ATOM 664 O ARG A 43 7.001 4.585 2.000 1.00 0.76 O ATOM 665 CB ARG A 43 8.324 7.648 1.400 1.00 1.02 C ATOM 666 CG ARG A 43 7.702 8.601 2.432 1.00 2.42 C ATOM 667 CD ARG A 43 8.546 9.863 2.648 1.00 2.81 C ATOM 668 NE ARG A 43 9.914 9.556 3.102 1.00 3.40 N ATOM 669 CZ ARG A 43 11.024 9.544 2.342 1.00 3.89 C ATOM 670 NH1 ARG A 43 10.950 9.718 1.017 1.00 3.85 N ATOM 671 NH2 ARG A 43 12.216 9.352 2.920 1.00 5.27 N ATOM 0 H ARG A 43 6.394 8.346 0.080 1.00 0.94 H new ATOM 0 HA ARG A 43 7.939 5.983 0.177 1.00 0.93 H new ATOM 0 HB2 ARG A 43 9.143 7.105 1.871 1.00 1.02 H new ATOM 0 HB3 ARG A 43 8.755 8.237 0.591 1.00 1.02 H new ATOM 0 HG2 ARG A 43 6.703 8.887 2.102 1.00 2.42 H new ATOM 0 HG3 ARG A 43 7.586 8.078 3.381 1.00 2.42 H new ATOM 0 HD2 ARG A 43 8.594 10.428 1.717 1.00 2.81 H new ATOM 0 HD3 ARG A 43 8.057 10.502 3.384 1.00 2.81 H new ATOM 0 HE ARG A 43 10.031 9.330 4.090 1.00 3.40 H new ATOM 0 HH11 ARG A 43 10.044 9.862 0.571 1.00 3.85 H new ATOM 0 HH12 ARG A 43 11.800 9.707 0.453 1.00 3.85 H new ATOM 0 HH21 ARG A 43 12.278 9.216 3.929 1.00 5.27 H new ATOM 0 HH22 ARG A 43 13.063 9.341 2.351 1.00 5.27 H new ATOM 685 N GLN A 44 5.578 6.280 2.427 1.00 0.76 N ATOM 686 CA GLN A 44 4.626 5.572 3.258 1.00 0.64 C ATOM 687 C GLN A 44 4.206 4.223 2.671 1.00 0.48 C ATOM 688 O GLN A 44 4.155 3.241 3.399 1.00 0.43 O ATOM 689 CB GLN A 44 3.393 6.471 3.444 1.00 0.62 C ATOM 690 CG GLN A 44 3.267 6.945 4.888 1.00 1.07 C ATOM 691 CD GLN A 44 4.473 7.714 5.394 1.00 1.08 C ATOM 692 OE1 GLN A 44 5.122 8.441 4.648 1.00 2.45 O ATOM 693 NE2 GLN A 44 4.762 7.571 6.679 1.00 1.54 N ATOM 0 H GLN A 44 5.351 7.270 2.334 1.00 0.76 H new ATOM 0 HA GLN A 44 5.105 5.353 4.213 1.00 0.64 H new ATOM 0 HB2 GLN A 44 3.465 7.333 2.781 1.00 0.62 H new ATOM 0 HB3 GLN A 44 2.495 5.924 3.159 1.00 0.62 H new ATOM 0 HG2 GLN A 44 2.383 7.577 4.976 1.00 1.07 H new ATOM 0 HG3 GLN A 44 3.105 6.080 5.531 1.00 1.07 H new ATOM 0 HE21 GLN A 44 4.196 6.956 7.264 1.00 1.54 H new ATOM 0 HE22 GLN A 44 5.550 8.076 7.084 1.00 1.54 H new ATOM 702 N ILE A 45 3.867 4.167 1.383 1.00 0.50 N ATOM 703 CA ILE A 45 3.359 2.954 0.748 1.00 0.46 C ATOM 704 C ILE A 45 4.508 1.974 0.544 1.00 0.49 C ATOM 705 O ILE A 45 4.365 0.796 0.866 1.00 0.48 O ATOM 706 CB ILE A 45 2.564 3.333 -0.517 1.00 0.51 C ATOM 707 CG1 ILE A 45 1.232 3.885 0.010 1.00 0.83 C ATOM 708 CG2 ILE A 45 2.286 2.202 -1.527 1.00 0.57 C ATOM 709 CD1 ILE A 45 0.475 4.660 -1.049 1.00 1.45 C ATOM 0 H ILE A 45 3.938 4.964 0.750 1.00 0.50 H new ATOM 0 HA ILE A 45 2.645 2.426 1.381 1.00 0.46 H new ATOM 0 HB ILE A 45 3.167 4.035 -1.093 1.00 0.51 H new ATOM 0 HG12 ILE A 45 0.614 3.060 0.366 1.00 0.83 H new ATOM 0 HG13 ILE A 45 1.422 4.533 0.866 1.00 0.83 H new ATOM 0 HG21 ILE A 45 1.720 2.598 -2.370 1.00 0.57 H new ATOM 0 HG22 ILE A 45 3.231 1.793 -1.884 1.00 0.57 H new ATOM 0 HG23 ILE A 45 1.710 1.414 -1.042 1.00 0.57 H new ATOM 0 HD11 ILE A 45 -0.460 5.031 -0.630 1.00 1.45 H new ATOM 0 HD12 ILE A 45 1.080 5.501 -1.386 1.00 1.45 H new ATOM 0 HD13 ILE A 45 0.260 4.006 -1.894 1.00 1.45 H new ATOM 721 N LYS A 46 5.666 2.454 0.075 1.00 0.61 N ATOM 722 CA LYS A 46 6.867 1.615 0.035 1.00 0.70 C ATOM 723 C LYS A 46 7.140 0.984 1.414 1.00 0.59 C ATOM 724 O LYS A 46 7.237 -0.239 1.545 1.00 0.56 O ATOM 725 CB LYS A 46 8.073 2.428 -0.475 1.00 0.93 C ATOM 726 CG LYS A 46 9.048 1.601 -1.334 1.00 1.03 C ATOM 727 CD LYS A 46 9.945 0.612 -0.566 1.00 1.79 C ATOM 728 CE LYS A 46 11.086 1.335 0.167 1.00 2.79 C ATOM 729 NZ LYS A 46 12.001 0.401 0.862 1.00 4.05 N ATOM 0 H LYS A 46 5.796 3.403 -0.276 1.00 0.61 H new ATOM 0 HA LYS A 46 6.701 0.797 -0.666 1.00 0.70 H new ATOM 0 HB2 LYS A 46 7.711 3.273 -1.061 1.00 0.93 H new ATOM 0 HB3 LYS A 46 8.612 2.840 0.379 1.00 0.93 H new ATOM 0 HG2 LYS A 46 8.470 1.042 -2.070 1.00 1.03 H new ATOM 0 HG3 LYS A 46 9.688 2.288 -1.887 1.00 1.03 H new ATOM 0 HD2 LYS A 46 9.343 0.058 0.154 1.00 1.79 H new ATOM 0 HD3 LYS A 46 10.362 -0.117 -1.261 1.00 1.79 H new ATOM 0 HE2 LYS A 46 11.654 1.928 -0.549 1.00 2.79 H new ATOM 0 HE3 LYS A 46 10.663 2.030 0.892 1.00 2.79 H new ATOM 0 HZ1 LYS A 46 12.815 0.928 1.239 1.00 4.05 H new ATOM 0 HZ2 LYS A 46 11.496 -0.062 1.645 1.00 4.05 H new ATOM 0 HZ3 LYS A 46 12.336 -0.320 0.192 1.00 4.05 H new ATOM 743 N ILE A 47 7.268 1.829 2.440 1.00 0.58 N ATOM 744 CA ILE A 47 7.523 1.428 3.818 1.00 0.53 C ATOM 745 C ILE A 47 6.451 0.447 4.284 1.00 0.45 C ATOM 746 O ILE A 47 6.788 -0.637 4.746 1.00 0.44 O ATOM 747 CB ILE A 47 7.683 2.675 4.715 1.00 0.59 C ATOM 748 CG1 ILE A 47 9.150 3.141 4.791 1.00 0.66 C ATOM 749 CG2 ILE A 47 7.213 2.469 6.161 1.00 0.61 C ATOM 750 CD1 ILE A 47 9.851 3.263 3.437 1.00 1.11 C ATOM 0 H ILE A 47 7.194 2.840 2.327 1.00 0.58 H new ATOM 0 HA ILE A 47 8.469 0.891 3.890 1.00 0.53 H new ATOM 0 HB ILE A 47 7.050 3.422 4.235 1.00 0.59 H new ATOM 0 HG12 ILE A 47 9.184 4.109 5.292 1.00 0.66 H new ATOM 0 HG13 ILE A 47 9.708 2.441 5.412 1.00 0.66 H new ATOM 0 HG21 ILE A 47 7.358 3.390 6.726 1.00 0.61 H new ATOM 0 HG22 ILE A 47 6.156 2.204 6.166 1.00 0.61 H new ATOM 0 HG23 ILE A 47 7.790 1.667 6.620 1.00 0.61 H new ATOM 0 HD11 ILE A 47 10.878 3.596 3.588 1.00 1.11 H new ATOM 0 HD12 ILE A 47 9.854 2.293 2.940 1.00 1.11 H new ATOM 0 HD13 ILE A 47 9.322 3.987 2.817 1.00 1.11 H new ATOM 762 N TRP A 48 5.170 0.790 4.140 1.00 0.43 N ATOM 763 CA TRP A 48 4.091 -0.071 4.587 1.00 0.40 C ATOM 764 C TRP A 48 4.188 -1.430 3.908 1.00 0.38 C ATOM 765 O TRP A 48 4.097 -2.447 4.584 1.00 0.38 O ATOM 766 CB TRP A 48 2.719 0.564 4.344 1.00 0.42 C ATOM 767 CG TRP A 48 1.588 -0.208 4.954 1.00 0.38 C ATOM 768 CD1 TRP A 48 0.990 0.093 6.127 1.00 0.37 C ATOM 769 CD2 TRP A 48 0.942 -1.435 4.484 1.00 0.36 C ATOM 770 NE1 TRP A 48 0.038 -0.858 6.419 1.00 0.35 N ATOM 771 CE2 TRP A 48 -0.009 -1.848 5.464 1.00 0.34 C ATOM 772 CE3 TRP A 48 1.055 -2.244 3.330 1.00 0.39 C ATOM 773 CZ2 TRP A 48 -0.767 -3.020 5.332 1.00 0.36 C ATOM 774 CZ3 TRP A 48 0.248 -3.382 3.157 1.00 0.39 C ATOM 775 CH2 TRP A 48 -0.646 -3.769 4.161 1.00 0.38 C ATOM 0 H TRP A 48 4.861 1.664 3.714 1.00 0.43 H new ATOM 0 HA TRP A 48 4.196 -0.207 5.663 1.00 0.40 H new ATOM 0 HB2 TRP A 48 2.718 1.576 4.749 1.00 0.42 H new ATOM 0 HB3 TRP A 48 2.552 0.651 3.270 1.00 0.42 H new ATOM 0 HD1 TRP A 48 1.223 0.949 6.742 1.00 0.37 H new ATOM 0 HE1 TRP A 48 -0.561 -0.832 7.244 1.00 0.35 H new ATOM 0 HE3 TRP A 48 1.774 -1.983 2.568 1.00 0.39 H new ATOM 0 HZ2 TRP A 48 -1.432 -3.337 6.122 1.00 0.36 H new ATOM 0 HZ3 TRP A 48 0.318 -3.959 2.247 1.00 0.39 H new ATOM 0 HH2 TRP A 48 -1.248 -4.656 4.028 1.00 0.38 H new ATOM 786 N PHE A 49 4.386 -1.463 2.586 1.00 0.42 N ATOM 787 CA PHE A 49 4.570 -2.720 1.871 1.00 0.48 C ATOM 788 C PHE A 49 5.707 -3.520 2.507 1.00 0.59 C ATOM 789 O PHE A 49 5.536 -4.706 2.788 1.00 0.83 O ATOM 790 CB PHE A 49 4.789 -2.487 0.366 1.00 0.61 C ATOM 791 CG PHE A 49 3.514 -2.568 -0.459 1.00 0.68 C ATOM 792 CD1 PHE A 49 2.404 -1.768 -0.128 1.00 0.71 C ATOM 793 CD2 PHE A 49 3.390 -3.531 -1.480 1.00 1.09 C ATOM 794 CE1 PHE A 49 1.148 -2.030 -0.705 1.00 0.77 C ATOM 795 CE2 PHE A 49 2.141 -3.765 -2.083 1.00 1.17 C ATOM 796 CZ PHE A 49 1.009 -3.052 -1.657 1.00 0.84 C ATOM 0 H PHE A 49 4.422 -0.633 1.995 1.00 0.42 H new ATOM 0 HA PHE A 49 3.657 -3.309 1.957 1.00 0.48 H new ATOM 0 HB2 PHE A 49 5.242 -1.506 0.222 1.00 0.61 H new ATOM 0 HB3 PHE A 49 5.500 -3.225 -0.007 1.00 0.61 H new ATOM 0 HD1 PHE A 49 2.517 -0.952 0.570 1.00 0.71 H new ATOM 0 HD2 PHE A 49 4.256 -4.091 -1.800 1.00 1.09 H new ATOM 0 HE1 PHE A 49 0.289 -1.443 -0.415 1.00 0.77 H new ATOM 0 HE2 PHE A 49 2.053 -4.494 -2.875 1.00 1.17 H new ATOM 0 HZ PHE A 49 0.035 -3.289 -2.060 1.00 0.84 H new ATOM 806 N GLN A 50 6.854 -2.880 2.753 1.00 0.54 N ATOM 807 CA GLN A 50 7.984 -3.537 3.397 1.00 0.64 C ATOM 808 C GLN A 50 7.573 -4.122 4.755 1.00 0.62 C ATOM 809 O GLN A 50 7.693 -5.326 4.981 1.00 0.74 O ATOM 810 CB GLN A 50 9.137 -2.534 3.527 1.00 0.70 C ATOM 811 CG GLN A 50 10.492 -3.216 3.738 1.00 0.92 C ATOM 812 CD GLN A 50 11.625 -2.192 3.710 1.00 2.32 C ATOM 813 OE1 GLN A 50 11.639 -1.290 2.871 1.00 3.44 O ATOM 814 NE2 GLN A 50 12.587 -2.311 4.619 1.00 3.05 N ATOM 0 H GLN A 50 7.020 -1.903 2.513 1.00 0.54 H new ATOM 0 HA GLN A 50 8.321 -4.374 2.786 1.00 0.64 H new ATOM 0 HB2 GLN A 50 9.181 -1.918 2.629 1.00 0.70 H new ATOM 0 HB3 GLN A 50 8.938 -1.864 4.363 1.00 0.70 H new ATOM 0 HG2 GLN A 50 10.495 -3.742 4.693 1.00 0.92 H new ATOM 0 HG3 GLN A 50 10.653 -3.964 2.962 1.00 0.92 H new ATOM 0 HE21 GLN A 50 12.552 -3.067 5.303 1.00 3.05 H new ATOM 0 HE22 GLN A 50 13.361 -1.646 4.633 1.00 3.05 H new ATOM 823 N ASN A 51 7.085 -3.262 5.654 1.00 0.56 N ATOM 824 CA ASN A 51 6.698 -3.630 7.011 1.00 0.61 C ATOM 825 C ASN A 51 5.708 -4.789 6.984 1.00 0.56 C ATOM 826 O ASN A 51 5.866 -5.792 7.679 1.00 0.63 O ATOM 827 CB ASN A 51 6.066 -2.457 7.788 1.00 0.67 C ATOM 828 CG ASN A 51 6.787 -1.114 7.706 1.00 0.83 C ATOM 829 OD1 ASN A 51 6.153 -0.067 7.780 1.00 2.03 O ATOM 830 ND2 ASN A 51 8.110 -1.119 7.574 1.00 0.86 N ATOM 0 H ASN A 51 6.947 -2.272 5.451 1.00 0.56 H new ATOM 0 HA ASN A 51 7.614 -3.922 7.524 1.00 0.61 H new ATOM 0 HB2 ASN A 51 5.047 -2.319 7.427 1.00 0.67 H new ATOM 0 HB3 ASN A 51 5.996 -2.742 8.838 1.00 0.67 H new ATOM 0 HD21 ASN A 51 8.622 -0.238 7.532 1.00 0.86 H new ATOM 0 HD22 ASN A 51 8.613 -2.004 7.515 1.00 0.86 H new ATOM 837 N ARG A 52 4.671 -4.631 6.165 1.00 0.52 N ATOM 838 CA ARG A 52 3.626 -5.611 6.003 1.00 0.55 C ATOM 839 C ARG A 52 4.235 -6.934 5.573 1.00 0.66 C ATOM 840 O ARG A 52 3.981 -7.944 6.227 1.00 1.39 O ATOM 841 CB ARG A 52 2.582 -5.124 4.995 1.00 0.58 C ATOM 842 CG ARG A 52 1.635 -6.255 4.585 1.00 0.63 C ATOM 843 CD ARG A 52 0.872 -6.877 5.750 1.00 0.69 C ATOM 844 NE ARG A 52 0.116 -8.032 5.258 1.00 1.24 N ATOM 845 CZ ARG A 52 -0.322 -9.032 6.041 1.00 1.92 C ATOM 846 NH1 ARG A 52 0.428 -9.436 7.067 1.00 3.18 N ATOM 847 NH2 ARG A 52 -1.493 -9.622 5.828 1.00 2.37 N ATOM 0 H ARG A 52 4.541 -3.799 5.589 1.00 0.52 H new ATOM 0 HA ARG A 52 3.116 -5.756 6.955 1.00 0.55 H new ATOM 0 HB2 ARG A 52 2.008 -4.306 5.429 1.00 0.58 H new ATOM 0 HB3 ARG A 52 3.083 -4.728 4.112 1.00 0.58 H new ATOM 0 HG2 ARG A 52 0.919 -5.870 3.859 1.00 0.63 H new ATOM 0 HG3 ARG A 52 2.210 -7.033 4.084 1.00 0.63 H new ATOM 0 HD2 ARG A 52 1.565 -7.185 6.533 1.00 0.69 H new ATOM 0 HD3 ARG A 52 0.197 -6.145 6.192 1.00 0.69 H new ATOM 0 HE ARG A 52 -0.090 -8.080 4.260 1.00 1.24 H new ATOM 0 HH11 ARG A 52 1.325 -8.987 7.251 1.00 3.18 H new ATOM 0 HH12 ARG A 52 0.105 -10.194 7.668 1.00 3.18 H new ATOM 0 HH21 ARG A 52 -2.084 -9.318 5.054 1.00 2.37 H new ATOM 0 HH22 ARG A 52 -1.801 -10.379 6.438 1.00 2.37 H new ATOM 861 N ARG A 53 5.016 -6.945 4.483 1.00 0.67 N ATOM 862 CA ARG A 53 5.647 -8.175 4.025 1.00 0.73 C ATOM 863 C ARG A 53 6.380 -8.818 5.215 1.00 0.75 C ATOM 864 O ARG A 53 6.229 -10.007 5.499 1.00 0.86 O ATOM 865 CB ARG A 53 6.671 -7.919 2.895 1.00 0.93 C ATOM 866 CG ARG A 53 6.207 -8.184 1.450 1.00 1.00 C ATOM 867 CD ARG A 53 5.995 -6.900 0.634 1.00 1.77 C ATOM 868 NE ARG A 53 5.929 -7.188 -0.810 1.00 1.78 N ATOM 869 CZ ARG A 53 4.869 -7.052 -1.625 1.00 2.46 C ATOM 870 NH1 ARG A 53 3.642 -6.801 -1.164 1.00 2.84 N ATOM 871 NH2 ARG A 53 5.026 -7.156 -2.943 1.00 3.52 N ATOM 0 H ARG A 53 5.220 -6.124 3.914 1.00 0.67 H new ATOM 0 HA ARG A 53 4.869 -8.828 3.631 1.00 0.73 H new ATOM 0 HB2 ARG A 53 6.994 -6.880 2.961 1.00 0.93 H new ATOM 0 HB3 ARG A 53 7.548 -8.538 3.087 1.00 0.93 H new ATOM 0 HG2 ARG A 53 6.946 -8.808 0.947 1.00 1.00 H new ATOM 0 HG3 ARG A 53 5.275 -8.749 1.473 1.00 1.00 H new ATOM 0 HD2 ARG A 53 5.074 -6.412 0.952 1.00 1.77 H new ATOM 0 HD3 ARG A 53 6.809 -6.203 0.831 1.00 1.77 H new ATOM 0 HE ARG A 53 6.788 -7.530 -1.241 1.00 1.78 H new ATOM 0 HH11 ARG A 53 3.484 -6.706 -0.161 1.00 2.84 H new ATOM 0 HH12 ARG A 53 2.863 -6.704 -1.815 1.00 2.84 H new ATOM 0 HH21 ARG A 53 5.950 -7.339 -3.334 1.00 3.52 H new ATOM 0 HH22 ARG A 53 4.222 -7.053 -3.562 1.00 3.52 H new ATOM 885 N MET A 54 7.159 -8.013 5.941 1.00 0.75 N ATOM 886 CA MET A 54 7.939 -8.468 7.066 1.00 0.82 C ATOM 887 C MET A 54 7.066 -9.105 8.157 1.00 0.83 C ATOM 888 O MET A 54 7.592 -9.929 8.908 1.00 1.29 O ATOM 889 CB MET A 54 8.755 -7.277 7.592 1.00 0.87 C ATOM 890 CG MET A 54 10.229 -7.354 7.180 1.00 1.72 C ATOM 891 SD MET A 54 10.517 -7.190 5.397 1.00 3.71 S ATOM 892 CE MET A 54 12.314 -7.349 5.337 1.00 3.78 C ATOM 0 H MET A 54 7.259 -7.016 5.752 1.00 0.75 H new ATOM 0 HA MET A 54 8.616 -9.260 6.746 1.00 0.82 H new ATOM 0 HB2 MET A 54 8.323 -6.349 7.216 1.00 0.87 H new ATOM 0 HB3 MET A 54 8.685 -7.244 8.679 1.00 0.87 H new ATOM 0 HG2 MET A 54 10.780 -6.570 7.699 1.00 1.72 H new ATOM 0 HG3 MET A 54 10.638 -8.307 7.516 1.00 1.72 H new ATOM 0 HE1 MET A 54 12.652 -7.270 4.304 1.00 3.78 H new ATOM 0 HE2 MET A 54 12.769 -6.556 5.930 1.00 3.78 H new ATOM 0 HE3 MET A 54 12.607 -8.318 5.741 1.00 3.78 H new ATOM 902 N LYS A 55 5.777 -8.756 8.264 1.00 0.67 N ATOM 903 CA LYS A 55 4.863 -9.396 9.209 1.00 0.82 C ATOM 904 C LYS A 55 4.093 -10.551 8.556 1.00 0.94 C ATOM 905 O LYS A 55 3.797 -11.543 9.215 1.00 1.26 O ATOM 906 CB LYS A 55 3.913 -8.300 9.731 1.00 0.93 C ATOM 907 CG LYS A 55 3.006 -8.675 10.917 1.00 1.75 C ATOM 908 CD LYS A 55 1.820 -9.578 10.537 1.00 3.10 C ATOM 909 CE LYS A 55 0.488 -9.072 11.119 1.00 3.81 C ATOM 910 NZ LYS A 55 -0.637 -9.957 10.749 1.00 5.08 N ATOM 0 H LYS A 55 5.344 -8.025 7.699 1.00 0.67 H new ATOM 0 HA LYS A 55 5.418 -9.842 10.034 1.00 0.82 H new ATOM 0 HB2 LYS A 55 4.515 -7.439 10.022 1.00 0.93 H new ATOM 0 HB3 LYS A 55 3.278 -7.980 8.905 1.00 0.93 H new ATOM 0 HG2 LYS A 55 3.606 -9.180 11.674 1.00 1.75 H new ATOM 0 HG3 LYS A 55 2.623 -7.761 11.371 1.00 1.75 H new ATOM 0 HD2 LYS A 55 1.742 -9.633 9.451 1.00 3.10 H new ATOM 0 HD3 LYS A 55 2.008 -10.590 10.894 1.00 3.10 H new ATOM 0 HE2 LYS A 55 0.564 -9.013 12.205 1.00 3.81 H new ATOM 0 HE3 LYS A 55 0.292 -8.063 10.757 1.00 3.81 H new ATOM 0 HZ1 LYS A 55 -1.519 -9.587 11.157 1.00 5.08 H new ATOM 0 HZ2 LYS A 55 -0.724 -9.994 9.713 1.00 5.08 H new ATOM 0 HZ3 LYS A 55 -0.461 -10.914 11.116 1.00 5.08 H new ATOM 924 N TRP A 56 3.893 -10.494 7.240 1.00 0.81 N ATOM 925 CA TRP A 56 3.222 -11.522 6.446 1.00 0.95 C ATOM 926 C TRP A 56 4.036 -12.806 6.499 1.00 1.22 C ATOM 927 O TRP A 56 3.521 -13.887 6.805 1.00 1.52 O ATOM 928 CB TRP A 56 3.034 -11.025 5.001 1.00 0.83 C ATOM 929 CG TRP A 56 3.095 -12.050 3.905 1.00 1.14 C ATOM 930 CD1 TRP A 56 2.105 -12.905 3.569 1.00 1.48 C ATOM 931 CD2 TRP A 56 4.195 -12.345 2.987 1.00 1.40 C ATOM 932 NE1 TRP A 56 2.527 -13.726 2.546 1.00 1.82 N ATOM 933 CE2 TRP A 56 3.799 -13.410 2.129 1.00 1.80 C ATOM 934 CE3 TRP A 56 5.491 -11.823 2.788 1.00 1.57 C ATOM 935 CZ2 TRP A 56 4.646 -13.931 1.141 1.00 2.21 C ATOM 936 CZ3 TRP A 56 6.353 -12.343 1.808 1.00 2.05 C ATOM 937 CH2 TRP A 56 5.937 -13.408 1.000 1.00 2.31 C ATOM 0 H TRP A 56 4.205 -9.702 6.677 1.00 0.81 H new ATOM 0 HA TRP A 56 2.233 -11.728 6.855 1.00 0.95 H new ATOM 0 HB2 TRP A 56 2.068 -10.524 4.940 1.00 0.83 H new ATOM 0 HB3 TRP A 56 3.797 -10.272 4.801 1.00 0.83 H new ATOM 0 HD1 TRP A 56 1.130 -12.940 4.032 1.00 1.48 H new ATOM 0 HE1 TRP A 56 1.964 -14.477 2.146 1.00 1.82 H new ATOM 0 HE3 TRP A 56 5.829 -11.003 3.405 1.00 1.57 H new ATOM 0 HZ2 TRP A 56 4.306 -14.727 0.495 1.00 2.21 H new ATOM 0 HZ3 TRP A 56 7.338 -11.920 1.678 1.00 2.05 H new ATOM 0 HH2 TRP A 56 6.612 -13.826 0.268 1.00 2.31 H new