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 50 GLN : amide:sc= 0.768 K(o=1.5,f=-6.9!) USER MOD Set 1.2: A 51 ASN : amide:sc= 0.683 K(o=1.5,f=-1.2) USER MOD Set 1.3: A 54 MET CE :methyl -177:sc= 0 (180deg=-0.0182) USER MOD Single : A 8 TYR OH : rot 172:sc= 0.145 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0.27 USER MOD Single : A 11 TYR OH : rot -17:sc= 1.31 USER MOD Single : A 12 GLN : amide:sc= 0.785 K(o=0.79,f=-3.9!) USER MOD Single : A 13 THR OG1 : rot 83:sc= 1.09 USER MOD Single : A 18 LYS NZ :NH3+ -159:sc= 0.912 (180deg=-2.24!) USER MOD Single : A 21 HIS : no HE2:sc= -0.344 K(o=-0.34,f=-2.8!) USER MOD Single : A 23 ASN : amide:sc= -1.86 K(o=-1.9,f=-6.1!) USER MOD Single : A 25 TYR OH : rot 180:sc= 1.27 USER MOD Single : A 27 THR OG1 : rot 150:sc= 0.712 USER MOD Single : A 36 HIS : no HE2:sc= 0.411 K(o=0.41,f=-4.4!) USER MOD Single : A 39 SER OG : rot -27:sc= 1.23 USER MOD Single : A 41 THR OG1 : rot -40:sc= 0.847 USER MOD Single : A 44 GLN :FLIP amide:sc= 0 F(o=-0.68,f=0) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 LYS NZ :NH3+ -175:sc=-0.00471 (180deg=-0.0775) USER MOD ----------------------------------------------------------------- ATOM 32 N TYR A 8 -0.844 5.454 8.782 1.00 1.10 N ATOM 33 CA TYR A 8 -1.983 5.168 7.924 1.00 0.87 C ATOM 34 C TYR A 8 -3.251 5.259 8.767 1.00 0.74 C ATOM 35 O TYR A 8 -3.231 4.850 9.926 1.00 1.07 O ATOM 36 CB TYR A 8 -1.851 3.746 7.350 1.00 0.91 C ATOM 37 CG TYR A 8 -0.428 3.316 7.045 1.00 1.06 C ATOM 38 CD1 TYR A 8 0.386 2.825 8.085 1.00 1.15 C ATOM 39 CD2 TYR A 8 0.130 3.561 5.780 1.00 1.67 C ATOM 40 CE1 TYR A 8 1.769 2.677 7.890 1.00 1.32 C ATOM 41 CE2 TYR A 8 1.502 3.350 5.567 1.00 1.83 C ATOM 42 CZ TYR A 8 2.326 2.934 6.628 1.00 1.45 C ATOM 43 OH TYR A 8 3.655 2.728 6.416 1.00 1.78 O ATOM 0 HA TYR A 8 -2.023 5.882 7.101 1.00 0.87 H new ATOM 0 HB2 TYR A 8 -2.285 3.041 8.059 1.00 0.91 H new ATOM 0 HB3 TYR A 8 -2.440 3.682 6.435 1.00 0.91 H new ATOM 0 HD1 TYR A 8 -0.055 2.562 9.035 1.00 1.15 H new ATOM 0 HD2 TYR A 8 -0.495 3.911 4.972 1.00 1.67 H new ATOM 0 HE1 TYR A 8 2.402 2.366 8.708 1.00 1.32 H new ATOM 0 HE2 TYR A 8 1.925 3.508 4.586 1.00 1.83 H new ATOM 0 HH TYR A 8 3.854 2.830 5.462 1.00 1.78 H new ATOM 53 N THR A 9 -4.353 5.751 8.193 1.00 0.50 N ATOM 54 CA THR A 9 -5.664 5.624 8.831 1.00 0.53 C ATOM 55 C THR A 9 -6.333 4.303 8.420 1.00 0.47 C ATOM 56 O THR A 9 -5.745 3.474 7.720 1.00 0.41 O ATOM 57 CB THR A 9 -6.529 6.877 8.599 1.00 0.75 C ATOM 58 OG1 THR A 9 -7.735 6.779 9.335 1.00 2.15 O ATOM 59 CG2 THR A 9 -6.872 7.121 7.129 1.00 1.14 C ATOM 0 H THR A 9 -4.363 6.236 7.296 1.00 0.50 H new ATOM 0 HA THR A 9 -5.536 5.572 9.912 1.00 0.53 H new ATOM 0 HB THR A 9 -5.929 7.721 8.939 1.00 0.75 H new ATOM 0 HG1 THR A 9 -8.277 7.581 9.182 1.00 2.15 H new ATOM 0 HG21 THR A 9 -7.483 8.020 7.042 1.00 1.14 H new ATOM 0 HG22 THR A 9 -5.953 7.250 6.558 1.00 1.14 H new ATOM 0 HG23 THR A 9 -7.425 6.267 6.738 1.00 1.14 H new ATOM 67 N ARG A 10 -7.575 4.105 8.868 1.00 0.66 N ATOM 68 CA ARG A 10 -8.323 2.869 8.687 1.00 0.79 C ATOM 69 C ARG A 10 -8.472 2.546 7.208 1.00 0.73 C ATOM 70 O ARG A 10 -8.004 1.508 6.758 1.00 0.68 O ATOM 71 CB ARG A 10 -9.696 2.973 9.360 1.00 1.05 C ATOM 72 CG ARG A 10 -10.372 1.597 9.339 1.00 1.37 C ATOM 73 CD ARG A 10 -11.663 1.584 10.156 1.00 2.07 C ATOM 74 NE ARG A 10 -12.221 0.224 10.198 1.00 2.20 N ATOM 75 CZ ARG A 10 -13.076 -0.314 9.310 1.00 3.22 C ATOM 76 NH1 ARG A 10 -13.477 0.396 8.249 1.00 4.54 N ATOM 77 NH2 ARG A 10 -13.519 -1.564 9.484 1.00 3.83 N ATOM 0 H ARG A 10 -8.096 4.819 9.378 1.00 0.66 H new ATOM 0 HA ARG A 10 -7.770 2.057 9.158 1.00 0.79 H new ATOM 0 HB2 ARG A 10 -9.586 3.322 10.387 1.00 1.05 H new ATOM 0 HB3 ARG A 10 -10.315 3.704 8.840 1.00 1.05 H new ATOM 0 HG2 ARG A 10 -10.591 1.316 8.309 1.00 1.37 H new ATOM 0 HG3 ARG A 10 -9.685 0.849 9.734 1.00 1.37 H new ATOM 0 HD2 ARG A 10 -11.465 1.936 11.169 1.00 2.07 H new ATOM 0 HD3 ARG A 10 -12.388 2.269 9.716 1.00 2.07 H new ATOM 0 HE ARG A 10 -11.932 -0.369 10.976 1.00 2.20 H new ATOM 0 HH11 ARG A 10 -13.134 1.347 8.113 1.00 4.54 H new ATOM 0 HH12 ARG A 10 -14.125 -0.014 7.577 1.00 4.54 H new ATOM 0 HH21 ARG A 10 -13.208 -2.108 10.289 1.00 3.83 H new ATOM 0 HH22 ARG A 10 -14.167 -1.974 8.812 1.00 3.83 H new ATOM 91 N TYR A 11 -9.145 3.427 6.464 1.00 0.78 N ATOM 92 CA TYR A 11 -9.370 3.234 5.034 1.00 0.76 C ATOM 93 C TYR A 11 -8.058 2.918 4.322 1.00 0.65 C ATOM 94 O TYR A 11 -7.974 1.982 3.533 1.00 0.70 O ATOM 95 CB TYR A 11 -9.998 4.479 4.401 1.00 0.88 C ATOM 96 CG TYR A 11 -9.969 4.430 2.882 1.00 0.91 C ATOM 97 CD1 TYR A 11 -10.571 3.351 2.204 1.00 0.90 C ATOM 98 CD2 TYR A 11 -9.083 5.274 2.184 1.00 0.99 C ATOM 99 CE1 TYR A 11 -10.231 3.075 0.867 1.00 0.99 C ATOM 100 CE2 TYR A 11 -8.761 5.007 0.844 1.00 1.09 C ATOM 101 CZ TYR A 11 -9.315 3.898 0.189 1.00 1.09 C ATOM 102 OH TYR A 11 -8.932 3.605 -1.084 1.00 1.27 O ATOM 0 H TYR A 11 -9.546 4.288 6.835 1.00 0.78 H new ATOM 0 HA TYR A 11 -10.057 2.395 4.921 1.00 0.76 H new ATOM 0 HB2 TYR A 11 -11.030 4.575 4.740 1.00 0.88 H new ATOM 0 HB3 TYR A 11 -9.466 5.366 4.744 1.00 0.88 H new ATOM 0 HD1 TYR A 11 -11.296 2.733 2.713 1.00 0.90 H new ATOM 0 HD2 TYR A 11 -8.650 6.129 2.681 1.00 0.99 H new ATOM 0 HE1 TYR A 11 -10.674 2.230 0.361 1.00 0.99 H new ATOM 0 HE2 TYR A 11 -8.083 5.660 0.315 1.00 1.09 H new ATOM 0 HH TYR A 11 -9.157 2.673 -1.287 1.00 1.27 H new ATOM 112 N GLN A 12 -7.041 3.728 4.600 1.00 0.50 N ATOM 113 CA GLN A 12 -5.735 3.600 4.002 1.00 0.38 C ATOM 114 C GLN A 12 -5.208 2.177 4.226 1.00 0.37 C ATOM 115 O GLN A 12 -4.874 1.472 3.272 1.00 0.40 O ATOM 116 CB GLN A 12 -4.847 4.686 4.616 1.00 0.26 C ATOM 117 CG GLN A 12 -5.215 6.071 4.059 1.00 0.30 C ATOM 118 CD GLN A 12 -4.221 7.152 4.479 1.00 0.35 C ATOM 119 OE1 GLN A 12 -3.550 7.012 5.498 1.00 0.50 O ATOM 120 NE2 GLN A 12 -4.138 8.228 3.699 1.00 0.38 N ATOM 0 H GLN A 12 -7.112 4.502 5.260 1.00 0.50 H new ATOM 0 HA GLN A 12 -5.755 3.746 2.922 1.00 0.38 H new ATOM 0 HB2 GLN A 12 -4.959 4.684 5.700 1.00 0.26 H new ATOM 0 HB3 GLN A 12 -3.800 4.470 4.403 1.00 0.26 H new ATOM 0 HG2 GLN A 12 -5.256 6.022 2.971 1.00 0.30 H new ATOM 0 HG3 GLN A 12 -6.212 6.345 4.404 1.00 0.30 H new ATOM 0 HE21 GLN A 12 -4.717 8.297 2.862 1.00 0.38 H new ATOM 0 HE22 GLN A 12 -3.495 8.983 3.938 1.00 0.38 H new ATOM 129 N THR A 13 -5.200 1.736 5.487 1.00 0.37 N ATOM 130 CA THR A 13 -4.864 0.365 5.850 1.00 0.41 C ATOM 131 C THR A 13 -5.730 -0.635 5.064 1.00 0.52 C ATOM 132 O THR A 13 -5.218 -1.610 4.523 1.00 0.53 O ATOM 133 CB THR A 13 -4.997 0.190 7.372 1.00 0.52 C ATOM 134 OG1 THR A 13 -4.220 1.174 8.025 1.00 0.47 O ATOM 135 CG2 THR A 13 -4.490 -1.183 7.820 1.00 0.64 C ATOM 0 H THR A 13 -5.428 2.327 6.286 1.00 0.37 H new ATOM 0 HA THR A 13 -3.829 0.157 5.580 1.00 0.41 H new ATOM 0 HB THR A 13 -6.052 0.285 7.628 1.00 0.52 H new ATOM 0 HG1 THR A 13 -4.725 2.013 8.071 1.00 0.47 H new ATOM 0 HG21 THR A 13 -4.597 -1.276 8.901 1.00 0.64 H new ATOM 0 HG22 THR A 13 -5.071 -1.963 7.329 1.00 0.64 H new ATOM 0 HG23 THR A 13 -3.439 -1.289 7.549 1.00 0.64 H new ATOM 143 N LEU A 14 -7.040 -0.394 4.978 1.00 0.63 N ATOM 144 CA LEU A 14 -7.986 -1.229 4.248 1.00 0.76 C ATOM 145 C LEU A 14 -7.543 -1.417 2.793 1.00 0.71 C ATOM 146 O LEU A 14 -7.435 -2.542 2.312 1.00 0.70 O ATOM 147 CB LEU A 14 -9.390 -0.598 4.327 1.00 0.89 C ATOM 148 CG LEU A 14 -10.487 -1.615 4.652 1.00 1.41 C ATOM 149 CD1 LEU A 14 -11.821 -0.888 4.857 1.00 1.41 C ATOM 150 CD2 LEU A 14 -10.636 -2.673 3.552 1.00 2.00 C ATOM 0 H LEU A 14 -7.480 0.409 5.427 1.00 0.63 H new ATOM 0 HA LEU A 14 -8.017 -2.218 4.705 1.00 0.76 H new ATOM 0 HB2 LEU A 14 -9.389 0.182 5.088 1.00 0.89 H new ATOM 0 HB3 LEU A 14 -9.619 -0.116 3.377 1.00 0.89 H new ATOM 0 HG LEU A 14 -10.199 -2.131 5.568 1.00 1.41 H new ATOM 0 HD11 LEU A 14 -12.600 -1.615 5.088 1.00 1.41 H new ATOM 0 HD12 LEU A 14 -11.727 -0.182 5.682 1.00 1.41 H new ATOM 0 HD13 LEU A 14 -12.086 -0.350 3.947 1.00 1.41 H new ATOM 0 HD21 LEU A 14 -11.425 -3.373 3.825 1.00 2.00 H new ATOM 0 HD22 LEU A 14 -10.893 -2.186 2.611 1.00 2.00 H new ATOM 0 HD23 LEU A 14 -9.696 -3.213 3.437 1.00 2.00 H new ATOM 162 N GLU A 15 -7.275 -0.313 2.092 1.00 0.71 N ATOM 163 CA GLU A 15 -6.884 -0.323 0.688 1.00 0.75 C ATOM 164 C GLU A 15 -5.560 -1.076 0.546 1.00 0.58 C ATOM 165 O GLU A 15 -5.387 -1.904 -0.342 1.00 0.60 O ATOM 166 CB GLU A 15 -6.795 1.128 0.197 1.00 0.86 C ATOM 167 CG GLU A 15 -6.516 1.289 -1.311 1.00 1.17 C ATOM 168 CD GLU A 15 -7.674 0.879 -2.203 1.00 1.43 C ATOM 169 OE1 GLU A 15 -8.845 1.064 -1.793 1.00 1.99 O ATOM 170 OE2 GLU A 15 -7.424 0.344 -3.311 1.00 2.73 O ATOM 0 H GLU A 15 -7.325 0.624 2.493 1.00 0.71 H new ATOM 0 HA GLU A 15 -7.619 -0.839 0.070 1.00 0.75 H new ATOM 0 HB2 GLU A 15 -7.731 1.634 0.434 1.00 0.86 H new ATOM 0 HB3 GLU A 15 -6.008 1.636 0.753 1.00 0.86 H new ATOM 0 HG2 GLU A 15 -6.266 2.330 -1.514 1.00 1.17 H new ATOM 0 HG3 GLU A 15 -5.641 0.694 -1.573 1.00 1.17 H new ATOM 177 N LEU A 16 -4.626 -0.826 1.459 1.00 0.44 N ATOM 178 CA LEU A 16 -3.365 -1.528 1.510 1.00 0.34 C ATOM 179 C LEU A 16 -3.559 -3.025 1.702 1.00 0.27 C ATOM 180 O LEU A 16 -2.841 -3.819 1.096 1.00 0.34 O ATOM 181 CB LEU A 16 -2.542 -0.951 2.652 1.00 0.28 C ATOM 182 CG LEU A 16 -1.915 0.382 2.260 1.00 0.34 C ATOM 183 CD1 LEU A 16 -1.499 1.102 3.538 1.00 0.33 C ATOM 184 CD2 LEU A 16 -0.701 0.122 1.366 1.00 0.40 C ATOM 0 H LEU A 16 -4.733 -0.121 2.188 1.00 0.44 H new ATOM 0 HA LEU A 16 -2.846 -1.394 0.561 1.00 0.34 H new ATOM 0 HB2 LEU A 16 -3.176 -0.814 3.528 1.00 0.28 H new ATOM 0 HB3 LEU A 16 -1.759 -1.656 2.932 1.00 0.28 H new ATOM 0 HG LEU A 16 -2.623 1.000 1.708 1.00 0.34 H new ATOM 0 HD11 LEU A 16 -1.047 2.061 3.285 1.00 0.33 H new ATOM 0 HD12 LEU A 16 -2.376 1.269 4.164 1.00 0.33 H new ATOM 0 HD13 LEU A 16 -0.777 0.492 4.081 1.00 0.33 H new ATOM 0 HD21 LEU A 16 -0.248 1.072 1.082 1.00 0.40 H new ATOM 0 HD22 LEU A 16 0.028 -0.480 1.908 1.00 0.40 H new ATOM 0 HD23 LEU A 16 -1.017 -0.412 0.470 1.00 0.40 H new ATOM 196 N GLU A 17 -4.499 -3.435 2.550 1.00 0.42 N ATOM 197 CA GLU A 17 -4.696 -4.837 2.805 1.00 0.44 C ATOM 198 C GLU A 17 -5.445 -5.480 1.635 1.00 0.46 C ATOM 199 O GLU A 17 -5.150 -6.619 1.288 1.00 0.52 O ATOM 200 CB GLU A 17 -5.367 -5.018 4.167 1.00 0.53 C ATOM 201 CG GLU A 17 -4.488 -5.931 5.033 1.00 0.64 C ATOM 202 CD GLU A 17 -5.226 -6.516 6.230 1.00 1.39 C ATOM 203 OE1 GLU A 17 -6.355 -6.066 6.506 1.00 2.72 O ATOM 204 OE2 GLU A 17 -4.600 -7.394 6.869 1.00 1.93 O ATOM 0 H GLU A 17 -5.125 -2.814 3.062 1.00 0.42 H new ATOM 0 HA GLU A 17 -3.743 -5.362 2.866 1.00 0.44 H new ATOM 0 HB2 GLU A 17 -5.501 -4.052 4.653 1.00 0.53 H new ATOM 0 HB3 GLU A 17 -6.358 -5.454 4.045 1.00 0.53 H new ATOM 0 HG2 GLU A 17 -4.104 -6.745 4.418 1.00 0.64 H new ATOM 0 HG3 GLU A 17 -3.626 -5.365 5.387 1.00 0.64 H new ATOM 211 N LYS A 18 -6.347 -4.745 0.973 1.00 0.55 N ATOM 212 CA LYS A 18 -6.877 -5.142 -0.327 1.00 0.63 C ATOM 213 C LYS A 18 -5.708 -5.411 -1.278 1.00 0.58 C ATOM 214 O LYS A 18 -5.672 -6.476 -1.897 1.00 0.69 O ATOM 215 CB LYS A 18 -7.815 -4.061 -0.885 1.00 0.94 C ATOM 216 CG LYS A 18 -8.525 -4.475 -2.187 1.00 1.12 C ATOM 217 CD LYS A 18 -8.803 -3.255 -3.082 1.00 2.22 C ATOM 218 CE LYS A 18 -9.630 -2.168 -2.378 1.00 2.43 C ATOM 219 NZ LYS A 18 -9.699 -0.928 -3.175 1.00 3.65 N ATOM 0 H LYS A 18 -6.725 -3.865 1.325 1.00 0.55 H new ATOM 0 HA LYS A 18 -7.465 -6.053 -0.221 1.00 0.63 H new ATOM 0 HB2 LYS A 18 -8.566 -3.819 -0.133 1.00 0.94 H new ATOM 0 HB3 LYS A 18 -7.241 -3.152 -1.067 1.00 0.94 H new ATOM 0 HG2 LYS A 18 -7.909 -5.193 -2.728 1.00 1.12 H new ATOM 0 HG3 LYS A 18 -9.463 -4.976 -1.949 1.00 1.12 H new ATOM 0 HD2 LYS A 18 -7.855 -2.828 -3.409 1.00 2.22 H new ATOM 0 HD3 LYS A 18 -9.331 -3.582 -3.978 1.00 2.22 H new ATOM 0 HE2 LYS A 18 -10.638 -2.540 -2.196 1.00 2.43 H new ATOM 0 HE3 LYS A 18 -9.190 -1.950 -1.405 1.00 2.43 H new ATOM 0 HZ1 LYS A 18 -9.938 -0.129 -2.554 1.00 3.65 H new ATOM 0 HZ2 LYS A 18 -8.778 -0.753 -3.625 1.00 3.65 H new ATOM 0 HZ3 LYS A 18 -10.429 -1.027 -3.909 1.00 3.65 H new ATOM 233 N GLU A 19 -4.752 -4.471 -1.362 1.00 0.56 N ATOM 234 CA GLU A 19 -3.516 -4.658 -2.118 1.00 0.81 C ATOM 235 C GLU A 19 -2.918 -6.014 -1.732 1.00 0.76 C ATOM 236 O GLU A 19 -2.860 -6.930 -2.545 1.00 0.92 O ATOM 237 CB GLU A 19 -2.580 -3.464 -1.832 1.00 1.22 C ATOM 238 CG GLU A 19 -1.957 -2.847 -3.085 1.00 1.76 C ATOM 239 CD GLU A 19 -2.919 -2.038 -3.938 1.00 1.54 C ATOM 240 OE1 GLU A 19 -4.148 -2.244 -3.854 1.00 2.46 O ATOM 241 OE2 GLU A 19 -2.424 -1.172 -4.687 1.00 2.37 O ATOM 0 H GLU A 19 -4.820 -3.562 -0.905 1.00 0.56 H new ATOM 0 HA GLU A 19 -3.686 -4.676 -3.195 1.00 0.81 H new ATOM 0 HB2 GLU A 19 -3.141 -2.695 -1.301 1.00 1.22 H new ATOM 0 HB3 GLU A 19 -1.782 -3.793 -1.166 1.00 1.22 H new ATOM 0 HG2 GLU A 19 -1.130 -2.204 -2.784 1.00 1.76 H new ATOM 0 HG3 GLU A 19 -1.534 -3.645 -3.695 1.00 1.76 H new ATOM 248 N PHE A 20 -2.538 -6.156 -0.463 1.00 0.71 N ATOM 249 CA PHE A 20 -1.817 -7.311 0.055 1.00 0.86 C ATOM 250 C PHE A 20 -2.548 -8.641 -0.134 1.00 0.95 C ATOM 251 O PHE A 20 -1.916 -9.693 -0.251 1.00 1.40 O ATOM 252 CB PHE A 20 -1.541 -7.095 1.540 1.00 0.84 C ATOM 253 CG PHE A 20 -0.370 -7.912 2.030 1.00 0.90 C ATOM 254 CD1 PHE A 20 0.938 -7.498 1.724 1.00 0.87 C ATOM 255 CD2 PHE A 20 -0.596 -9.185 2.576 1.00 1.08 C ATOM 256 CE1 PHE A 20 2.026 -8.327 2.036 1.00 0.91 C ATOM 257 CE2 PHE A 20 0.490 -10.022 2.867 1.00 1.05 C ATOM 258 CZ PHE A 20 1.802 -9.586 2.618 1.00 0.92 C ATOM 0 H PHE A 20 -2.729 -5.451 0.249 1.00 0.71 H new ATOM 0 HA PHE A 20 -0.894 -7.386 -0.521 1.00 0.86 H new ATOM 0 HB2 PHE A 20 -1.345 -6.038 1.721 1.00 0.84 H new ATOM 0 HB3 PHE A 20 -2.430 -7.357 2.114 1.00 0.84 H new ATOM 0 HD1 PHE A 20 1.105 -6.543 1.249 1.00 0.87 H new ATOM 0 HD2 PHE A 20 -1.604 -9.519 2.771 1.00 1.08 H new ATOM 0 HE1 PHE A 20 3.034 -7.998 1.829 1.00 0.91 H new ATOM 0 HE2 PHE A 20 0.318 -11.004 3.283 1.00 1.05 H new ATOM 0 HZ PHE A 20 2.639 -10.219 2.874 1.00 0.92 H new ATOM 268 N HIS A 21 -3.879 -8.622 -0.079 1.00 0.65 N ATOM 269 CA HIS A 21 -4.693 -9.793 -0.314 1.00 0.72 C ATOM 270 C HIS A 21 -4.635 -10.139 -1.796 1.00 0.68 C ATOM 271 O HIS A 21 -4.364 -11.291 -2.146 1.00 0.98 O ATOM 272 CB HIS A 21 -6.132 -9.544 0.153 1.00 0.92 C ATOM 273 CG HIS A 21 -7.033 -10.752 0.044 1.00 2.06 C ATOM 274 ND1 HIS A 21 -6.810 -11.886 -0.712 1.00 3.30 N ATOM 275 CD2 HIS A 21 -8.232 -10.914 0.684 1.00 3.14 C ATOM 276 CE1 HIS A 21 -7.860 -12.705 -0.530 1.00 4.50 C ATOM 277 NE2 HIS A 21 -8.751 -12.158 0.313 1.00 4.44 N ATOM 0 H HIS A 21 -4.418 -7.782 0.132 1.00 0.65 H new ATOM 0 HA HIS A 21 -4.311 -10.638 0.259 1.00 0.72 H new ATOM 0 HB2 HIS A 21 -6.113 -9.210 1.190 1.00 0.92 H new ATOM 0 HB3 HIS A 21 -6.558 -8.732 -0.436 1.00 0.92 H new ATOM 0 HD1 HIS A 21 -5.997 -12.069 -1.301 1.00 3.30 H new ATOM 0 HD2 HIS A 21 -8.695 -10.207 1.356 1.00 3.14 H new ATOM 0 HE1 HIS A 21 -7.972 -13.672 -0.998 1.00 4.50 H new ATOM 285 N PHE A 22 -4.916 -9.158 -2.652 1.00 0.65 N ATOM 286 CA PHE A 22 -4.995 -9.337 -4.091 1.00 0.80 C ATOM 287 C PHE A 22 -3.613 -9.692 -4.648 1.00 0.93 C ATOM 288 O PHE A 22 -3.330 -10.846 -4.977 1.00 1.40 O ATOM 289 CB PHE A 22 -5.570 -8.049 -4.702 1.00 0.88 C ATOM 290 CG PHE A 22 -5.585 -8.006 -6.216 1.00 1.20 C ATOM 291 CD1 PHE A 22 -6.325 -8.957 -6.941 1.00 1.57 C ATOM 292 CD2 PHE A 22 -4.868 -7.005 -6.901 1.00 1.50 C ATOM 293 CE1 PHE A 22 -6.340 -8.915 -8.346 1.00 1.95 C ATOM 294 CE2 PHE A 22 -4.883 -6.965 -8.306 1.00 1.89 C ATOM 295 CZ PHE A 22 -5.619 -7.920 -9.029 1.00 2.03 C ATOM 0 H PHE A 22 -5.098 -8.200 -2.353 1.00 0.65 H new ATOM 0 HA PHE A 22 -5.656 -10.164 -4.352 1.00 0.80 H new ATOM 0 HB2 PHE A 22 -6.590 -7.918 -4.340 1.00 0.88 H new ATOM 0 HB3 PHE A 22 -4.990 -7.202 -4.336 1.00 0.88 H new ATOM 0 HD1 PHE A 22 -6.882 -9.720 -6.418 1.00 1.57 H new ATOM 0 HD2 PHE A 22 -4.306 -6.268 -6.346 1.00 1.50 H new ATOM 0 HE1 PHE A 22 -6.906 -9.648 -8.901 1.00 1.95 H new ATOM 0 HE2 PHE A 22 -4.329 -6.200 -8.830 1.00 1.89 H new ATOM 0 HZ PHE A 22 -5.631 -7.889 -10.109 1.00 2.03 H new ATOM 305 N ASN A 23 -2.738 -8.694 -4.720 1.00 0.71 N ATOM 306 CA ASN A 23 -1.361 -8.786 -5.184 1.00 0.88 C ATOM 307 C ASN A 23 -0.468 -8.835 -3.942 1.00 1.12 C ATOM 308 O ASN A 23 -0.969 -8.845 -2.826 1.00 2.05 O ATOM 309 CB ASN A 23 -1.053 -7.522 -6.010 1.00 1.17 C ATOM 310 CG ASN A 23 -1.115 -6.306 -5.089 1.00 2.22 C ATOM 311 OD1 ASN A 23 -2.183 -5.744 -4.890 1.00 4.22 O ATOM 312 ND2 ASN A 23 0.010 -5.979 -4.461 1.00 1.90 N ATOM 0 H ASN A 23 -2.987 -7.745 -4.440 1.00 0.71 H new ATOM 0 HA ASN A 23 -1.193 -9.669 -5.800 1.00 0.88 H new ATOM 0 HB2 ASN A 23 -0.066 -7.600 -6.466 1.00 1.17 H new ATOM 0 HB3 ASN A 23 -1.772 -7.417 -6.822 1.00 1.17 H new ATOM 0 HD21 ASN A 23 0.010 -5.225 -3.774 1.00 1.90 H new ATOM 0 HD22 ASN A 23 0.873 -6.482 -4.666 1.00 1.90 H new ATOM 319 N ARG A 24 0.856 -8.837 -4.103 1.00 0.80 N ATOM 320 CA ARG A 24 1.772 -8.440 -3.054 1.00 0.86 C ATOM 321 C ARG A 24 2.936 -7.583 -3.589 1.00 0.84 C ATOM 322 O ARG A 24 3.782 -7.140 -2.813 1.00 1.13 O ATOM 323 CB ARG A 24 2.295 -9.694 -2.380 1.00 1.36 C ATOM 324 CG ARG A 24 1.414 -10.227 -1.242 1.00 1.68 C ATOM 325 CD ARG A 24 1.145 -11.732 -1.332 1.00 1.65 C ATOM 326 NE ARG A 24 0.506 -12.091 -2.607 1.00 2.30 N ATOM 327 CZ ARG A 24 -0.806 -12.012 -2.884 1.00 3.49 C ATOM 328 NH1 ARG A 24 -1.689 -11.668 -1.947 1.00 4.02 N ATOM 329 NH2 ARG A 24 -1.227 -12.268 -4.124 1.00 4.86 N ATOM 0 H ARG A 24 1.316 -9.116 -4.970 1.00 0.80 H new ATOM 0 HA ARG A 24 1.237 -7.817 -2.337 1.00 0.86 H new ATOM 0 HB2 ARG A 24 2.405 -10.475 -3.132 1.00 1.36 H new ATOM 0 HB3 ARG A 24 3.290 -9.489 -1.985 1.00 1.36 H new ATOM 0 HG2 ARG A 24 1.894 -10.008 -0.288 1.00 1.68 H new ATOM 0 HG3 ARG A 24 0.463 -9.695 -1.250 1.00 1.68 H new ATOM 0 HD2 ARG A 24 2.083 -12.277 -1.228 1.00 1.65 H new ATOM 0 HD3 ARG A 24 0.505 -12.038 -0.504 1.00 1.65 H new ATOM 0 HE ARG A 24 1.116 -12.432 -3.350 1.00 2.30 H new ATOM 0 HH11 ARG A 24 -1.373 -11.459 -1.000 1.00 4.02 H new ATOM 0 HH12 ARG A 24 -2.681 -11.613 -2.177 1.00 4.02 H new ATOM 0 HH21 ARG A 24 -0.555 -12.520 -4.849 1.00 4.86 H new ATOM 0 HH22 ARG A 24 -2.221 -12.211 -4.347 1.00 4.86 H new ATOM 343 N TYR A 25 2.985 -7.327 -4.899 1.00 0.70 N ATOM 344 CA TYR A 25 3.889 -6.393 -5.542 1.00 0.71 C ATOM 345 C TYR A 25 3.022 -5.493 -6.418 1.00 0.84 C ATOM 346 O TYR A 25 1.837 -5.792 -6.571 1.00 1.63 O ATOM 347 CB TYR A 25 4.913 -7.189 -6.351 1.00 0.87 C ATOM 348 CG TYR A 25 5.933 -7.890 -5.476 1.00 1.30 C ATOM 349 CD1 TYR A 25 6.994 -7.152 -4.922 1.00 1.83 C ATOM 350 CD2 TYR A 25 5.744 -9.233 -5.099 1.00 1.73 C ATOM 351 CE1 TYR A 25 7.849 -7.746 -3.978 1.00 2.38 C ATOM 352 CE2 TYR A 25 6.607 -9.831 -4.163 1.00 2.22 C ATOM 353 CZ TYR A 25 7.656 -9.085 -3.601 1.00 2.44 C ATOM 354 OH TYR A 25 8.410 -9.615 -2.589 1.00 3.06 O ATOM 0 H TYR A 25 2.364 -7.790 -5.563 1.00 0.70 H new ATOM 0 HA TYR A 25 4.447 -5.778 -4.836 1.00 0.71 H new ATOM 0 HB2 TYR A 25 4.393 -7.929 -6.960 1.00 0.87 H new ATOM 0 HB3 TYR A 25 5.429 -6.517 -7.037 1.00 0.87 H new ATOM 0 HD1 TYR A 25 7.152 -6.127 -5.223 1.00 1.83 H new ATOM 0 HD2 TYR A 25 4.935 -9.805 -5.529 1.00 1.73 H new ATOM 0 HE1 TYR A 25 8.654 -7.173 -3.543 1.00 2.38 H new ATOM 0 HE2 TYR A 25 6.463 -10.862 -3.877 1.00 2.22 H new ATOM 0 HH TYR A 25 8.156 -10.551 -2.447 1.00 3.06 H new ATOM 364 N LEU A 26 3.574 -4.391 -6.936 1.00 0.88 N ATOM 365 CA LEU A 26 2.847 -3.338 -7.603 1.00 0.99 C ATOM 366 C LEU A 26 3.663 -2.776 -8.759 1.00 1.11 C ATOM 367 O LEU A 26 4.892 -2.809 -8.723 1.00 1.38 O ATOM 368 CB LEU A 26 2.589 -2.202 -6.607 1.00 1.07 C ATOM 369 CG LEU A 26 1.505 -2.498 -5.567 1.00 1.09 C ATOM 370 CD1 LEU A 26 1.354 -1.259 -4.677 1.00 1.41 C ATOM 371 CD2 LEU A 26 0.176 -2.818 -6.257 1.00 1.31 C ATOM 0 H LEU A 26 4.578 -4.214 -6.894 1.00 0.88 H new ATOM 0 HA LEU A 26 1.910 -3.747 -7.982 1.00 0.99 H new ATOM 0 HB2 LEU A 26 3.520 -1.974 -6.087 1.00 1.07 H new ATOM 0 HB3 LEU A 26 2.307 -1.307 -7.162 1.00 1.07 H new ATOM 0 HG LEU A 26 1.787 -3.363 -4.967 1.00 1.09 H new ATOM 0 HD11 LEU A 26 0.586 -1.442 -3.925 1.00 1.41 H new ATOM 0 HD12 LEU A 26 2.302 -1.048 -4.183 1.00 1.41 H new ATOM 0 HD13 LEU A 26 1.066 -0.404 -5.289 1.00 1.41 H new ATOM 0 HD21 LEU A 26 -0.584 -3.026 -5.504 1.00 1.31 H new ATOM 0 HD22 LEU A 26 -0.135 -1.965 -6.861 1.00 1.31 H new ATOM 0 HD23 LEU A 26 0.300 -3.691 -6.898 1.00 1.31 H new ATOM 383 N THR A 27 2.972 -2.204 -9.748 1.00 1.12 N ATOM 384 CA THR A 27 3.584 -1.337 -10.735 1.00 1.30 C ATOM 385 C THR A 27 3.814 0.034 -10.092 1.00 1.09 C ATOM 386 O THR A 27 3.122 0.406 -9.141 1.00 1.90 O ATOM 387 CB THR A 27 2.656 -1.227 -11.957 1.00 1.88 C ATOM 388 OG1 THR A 27 1.404 -0.686 -11.578 1.00 3.50 O ATOM 389 CG2 THR A 27 2.435 -2.597 -12.608 1.00 1.28 C ATOM 0 H THR A 27 1.969 -2.335 -9.880 1.00 1.12 H new ATOM 0 HA THR A 27 4.540 -1.739 -11.070 1.00 1.30 H new ATOM 0 HB THR A 27 3.138 -0.567 -12.678 1.00 1.88 H new ATOM 0 HG1 THR A 27 1.022 -0.186 -12.330 1.00 3.50 H new ATOM 0 HG21 THR A 27 1.775 -2.489 -13.469 1.00 1.28 H new ATOM 0 HG22 THR A 27 3.392 -3.004 -12.933 1.00 1.28 H new ATOM 0 HG23 THR A 27 1.980 -3.274 -11.885 1.00 1.28 H new ATOM 397 N ARG A 28 4.750 0.819 -10.637 1.00 0.84 N ATOM 398 CA ARG A 28 4.908 2.212 -10.246 1.00 0.91 C ATOM 399 C ARG A 28 3.569 2.942 -10.419 1.00 0.76 C ATOM 400 O ARG A 28 3.182 3.762 -9.589 1.00 0.83 O ATOM 401 CB ARG A 28 5.994 2.888 -11.100 1.00 1.26 C ATOM 402 CG ARG A 28 7.436 2.487 -10.742 1.00 2.22 C ATOM 403 CD ARG A 28 7.951 1.211 -11.431 1.00 3.81 C ATOM 404 NE ARG A 28 7.972 1.324 -12.903 1.00 4.30 N ATOM 405 CZ ARG A 28 8.917 1.945 -13.633 1.00 4.93 C ATOM 406 NH1 ARG A 28 9.921 2.587 -13.026 1.00 5.18 N ATOM 407 NH2 ARG A 28 8.854 1.922 -14.970 1.00 6.05 N ATOM 0 H ARG A 28 5.408 0.506 -11.351 1.00 0.84 H new ATOM 0 HA ARG A 28 5.215 2.259 -9.201 1.00 0.91 H new ATOM 0 HB2 ARG A 28 5.814 2.648 -12.148 1.00 1.26 H new ATOM 0 HB3 ARG A 28 5.896 3.969 -10.999 1.00 1.26 H new ATOM 0 HG2 ARG A 28 8.100 3.312 -10.998 1.00 2.22 H new ATOM 0 HG3 ARG A 28 7.501 2.349 -9.663 1.00 2.22 H new ATOM 0 HD2 ARG A 28 8.957 0.992 -11.074 1.00 3.81 H new ATOM 0 HD3 ARG A 28 7.320 0.369 -11.145 1.00 3.81 H new ATOM 0 HE ARG A 28 7.201 0.893 -13.413 1.00 4.30 H new ATOM 0 HH11 ARG A 28 9.972 2.607 -12.007 1.00 5.18 H new ATOM 0 HH12 ARG A 28 10.636 3.057 -13.582 1.00 5.18 H new ATOM 0 HH21 ARG A 28 8.089 1.434 -15.436 1.00 6.05 H new ATOM 0 HH22 ARG A 28 9.571 2.393 -15.522 1.00 6.05 H new ATOM 421 N ARG A 29 2.862 2.617 -11.506 1.00 0.69 N ATOM 422 CA ARG A 29 1.632 3.268 -11.896 1.00 0.66 C ATOM 423 C ARG A 29 0.554 3.028 -10.842 1.00 0.64 C ATOM 424 O ARG A 29 0.008 3.995 -10.306 1.00 0.65 O ATOM 425 CB ARG A 29 1.222 2.758 -13.291 1.00 0.79 C ATOM 426 CG ARG A 29 1.214 3.828 -14.395 1.00 1.55 C ATOM 427 CD ARG A 29 -0.007 4.757 -14.353 1.00 1.77 C ATOM 428 NE ARG A 29 0.115 5.801 -13.324 1.00 2.88 N ATOM 429 CZ ARG A 29 -0.909 6.519 -12.836 1.00 3.45 C ATOM 430 NH1 ARG A 29 -2.147 6.365 -13.305 1.00 3.15 N ATOM 431 NH2 ARG A 29 -0.719 7.398 -11.852 1.00 5.14 N ATOM 0 H ARG A 29 3.146 1.875 -12.146 1.00 0.69 H new ATOM 0 HA ARG A 29 1.771 4.347 -11.959 1.00 0.66 H new ATOM 0 HB2 ARG A 29 1.903 1.959 -13.584 1.00 0.79 H new ATOM 0 HB3 ARG A 29 0.227 2.319 -13.223 1.00 0.79 H new ATOM 0 HG2 ARG A 29 2.119 4.430 -14.311 1.00 1.55 H new ATOM 0 HG3 ARG A 29 1.249 3.334 -15.366 1.00 1.55 H new ATOM 0 HD2 ARG A 29 -0.136 5.226 -15.328 1.00 1.77 H new ATOM 0 HD3 ARG A 29 -0.903 4.166 -14.162 1.00 1.77 H new ATOM 0 HE ARG A 29 1.046 5.994 -12.954 1.00 2.88 H new ATOM 0 HH11 ARG A 29 -2.331 5.691 -14.049 1.00 3.15 H new ATOM 0 HH12 ARG A 29 -2.911 6.921 -12.920 1.00 3.15 H new ATOM 0 HH21 ARG A 29 0.213 7.532 -11.461 1.00 5.14 H new ATOM 0 HH22 ARG A 29 -1.506 7.937 -11.491 1.00 5.14 H new ATOM 445 N ARG A 30 0.264 1.761 -10.510 1.00 0.70 N ATOM 446 CA ARG A 30 -0.687 1.485 -9.456 1.00 0.73 C ATOM 447 C ARG A 30 -0.168 2.087 -8.157 1.00 0.58 C ATOM 448 O ARG A 30 -0.950 2.744 -7.498 1.00 0.59 O ATOM 449 CB ARG A 30 -0.993 -0.010 -9.341 1.00 0.93 C ATOM 450 CG ARG A 30 -1.819 -0.363 -8.093 1.00 1.18 C ATOM 451 CD ARG A 30 -3.184 0.337 -7.923 1.00 1.41 C ATOM 452 NE ARG A 30 -3.798 -0.066 -6.644 1.00 1.41 N ATOM 453 CZ ARG A 30 -4.930 0.390 -6.078 1.00 1.88 C ATOM 454 NH1 ARG A 30 -5.626 1.367 -6.668 1.00 2.81 N ATOM 455 NH2 ARG A 30 -5.358 -0.127 -4.923 1.00 2.25 N ATOM 0 H ARG A 30 0.671 0.937 -10.953 1.00 0.70 H new ATOM 0 HA ARG A 30 -1.642 1.953 -9.694 1.00 0.73 H new ATOM 0 HB2 ARG A 30 -1.534 -0.333 -10.230 1.00 0.93 H new ATOM 0 HB3 ARG A 30 -0.056 -0.566 -9.318 1.00 0.93 H new ATOM 0 HG2 ARG A 30 -1.991 -1.439 -8.096 1.00 1.18 H new ATOM 0 HG3 ARG A 30 -1.214 -0.139 -7.214 1.00 1.18 H new ATOM 0 HD2 ARG A 30 -3.054 1.419 -7.949 1.00 1.41 H new ATOM 0 HD3 ARG A 30 -3.843 0.075 -8.751 1.00 1.41 H new ATOM 0 HE ARG A 30 -3.299 -0.785 -6.120 1.00 1.41 H new ATOM 0 HH11 ARG A 30 -5.299 1.767 -7.547 1.00 2.81 H new ATOM 0 HH12 ARG A 30 -6.484 1.713 -6.239 1.00 2.81 H new ATOM 0 HH21 ARG A 30 -4.826 -0.869 -4.468 1.00 2.25 H new ATOM 0 HH22 ARG A 30 -6.217 0.220 -4.496 1.00 2.25 H new ATOM 469 N ARG A 31 1.106 1.923 -7.779 1.00 0.55 N ATOM 470 CA ARG A 31 1.595 2.470 -6.513 1.00 0.61 C ATOM 471 C ARG A 31 1.294 3.962 -6.386 1.00 0.52 C ATOM 472 O ARG A 31 0.826 4.419 -5.344 1.00 0.58 O ATOM 473 CB ARG A 31 3.091 2.244 -6.357 1.00 0.81 C ATOM 474 CG ARG A 31 3.389 2.520 -4.882 1.00 1.23 C ATOM 475 CD ARG A 31 4.490 1.623 -4.350 1.00 1.14 C ATOM 476 NE ARG A 31 5.812 2.087 -4.792 1.00 2.04 N ATOM 477 CZ ARG A 31 6.403 3.207 -4.348 1.00 2.42 C ATOM 478 NH1 ARG A 31 5.948 3.830 -3.266 1.00 2.93 N ATOM 479 NH2 ARG A 31 7.445 3.747 -4.981 1.00 3.41 N ATOM 0 H ARG A 31 1.807 1.422 -8.325 1.00 0.55 H new ATOM 0 HA ARG A 31 1.067 1.940 -5.720 1.00 0.61 H new ATOM 0 HB2 ARG A 31 3.365 1.225 -6.630 1.00 0.81 H new ATOM 0 HB3 ARG A 31 3.659 2.911 -7.005 1.00 0.81 H new ATOM 0 HG2 ARG A 31 3.680 3.563 -4.759 1.00 1.23 H new ATOM 0 HG3 ARG A 31 2.483 2.370 -4.294 1.00 1.23 H new ATOM 0 HD2 ARG A 31 4.453 1.605 -3.261 1.00 1.14 H new ATOM 0 HD3 ARG A 31 4.327 0.601 -4.692 1.00 1.14 H new ATOM 0 HE ARG A 31 6.312 1.523 -5.479 1.00 2.04 H new ATOM 0 HH11 ARG A 31 5.142 3.458 -2.764 1.00 2.93 H new ATOM 0 HH12 ARG A 31 6.405 4.681 -2.937 1.00 2.93 H new ATOM 0 HH21 ARG A 31 7.812 3.308 -5.825 1.00 3.41 H new ATOM 0 HH22 ARG A 31 7.875 4.599 -4.621 1.00 3.41 H new ATOM 493 N ILE A 32 1.566 4.734 -7.438 1.00 0.47 N ATOM 494 CA ILE A 32 1.180 6.131 -7.421 1.00 0.53 C ATOM 495 C ILE A 32 -0.326 6.240 -7.212 1.00 0.54 C ATOM 496 O ILE A 32 -0.780 7.040 -6.399 1.00 0.59 O ATOM 497 CB ILE A 32 1.665 6.855 -8.689 1.00 0.62 C ATOM 498 CG1 ILE A 32 3.163 7.183 -8.578 1.00 0.72 C ATOM 499 CG2 ILE A 32 0.851 8.127 -8.962 1.00 0.84 C ATOM 500 CD1 ILE A 32 3.463 8.337 -7.609 1.00 0.86 C ATOM 0 H ILE A 32 2.038 4.421 -8.286 1.00 0.47 H new ATOM 0 HA ILE A 32 1.666 6.635 -6.586 1.00 0.53 H new ATOM 0 HB ILE A 32 1.514 6.183 -9.534 1.00 0.62 H new ATOM 0 HG12 ILE A 32 3.699 6.293 -8.249 1.00 0.72 H new ATOM 0 HG13 ILE A 32 3.546 7.439 -9.566 1.00 0.72 H new ATOM 0 HG21 ILE A 32 1.223 8.610 -9.865 1.00 0.84 H new ATOM 0 HG22 ILE A 32 -0.199 7.865 -9.097 1.00 0.84 H new ATOM 0 HG23 ILE A 32 0.949 8.810 -8.118 1.00 0.84 H new ATOM 0 HD11 ILE A 32 4.538 8.516 -7.578 1.00 0.86 H new ATOM 0 HD12 ILE A 32 2.954 9.239 -7.949 1.00 0.86 H new ATOM 0 HD13 ILE A 32 3.110 8.076 -6.611 1.00 0.86 H new ATOM 512 N GLU A 33 -1.113 5.448 -7.935 1.00 0.55 N ATOM 513 CA GLU A 33 -2.539 5.602 -7.904 1.00 0.68 C ATOM 514 C GLU A 33 -3.083 5.196 -6.520 1.00 0.58 C ATOM 515 O GLU A 33 -4.005 5.840 -6.023 1.00 0.60 O ATOM 516 CB GLU A 33 -3.064 4.689 -9.006 1.00 0.85 C ATOM 517 CG GLU A 33 -3.226 5.411 -10.344 1.00 1.18 C ATOM 518 CD GLU A 33 -3.747 6.848 -10.374 1.00 3.15 C ATOM 519 OE1 GLU A 33 -4.525 7.252 -9.489 1.00 4.09 O ATOM 520 OE2 GLU A 33 -3.255 7.571 -11.272 1.00 4.29 O ATOM 0 H GLU A 33 -0.776 4.701 -8.542 1.00 0.55 H new ATOM 0 HA GLU A 33 -2.854 6.633 -8.067 1.00 0.68 H new ATOM 0 HB2 GLU A 33 -2.381 3.849 -9.132 1.00 0.85 H new ATOM 0 HB3 GLU A 33 -4.026 4.276 -8.702 1.00 0.85 H new ATOM 0 HG2 GLU A 33 -2.253 5.408 -10.835 1.00 1.18 H new ATOM 0 HG3 GLU A 33 -3.895 4.810 -10.959 1.00 1.18 H new ATOM 527 N ILE A 34 -2.535 4.166 -5.850 1.00 0.55 N ATOM 528 CA ILE A 34 -2.936 3.874 -4.491 1.00 0.56 C ATOM 529 C ILE A 34 -2.492 5.064 -3.637 1.00 0.49 C ATOM 530 O ILE A 34 -3.272 5.526 -2.814 1.00 0.54 O ATOM 531 CB ILE A 34 -2.490 2.473 -3.993 1.00 0.64 C ATOM 532 CG1 ILE A 34 -2.407 2.409 -2.465 1.00 0.75 C ATOM 533 CG2 ILE A 34 -1.137 1.960 -4.463 1.00 0.62 C ATOM 534 CD1 ILE A 34 -2.575 0.995 -1.894 1.00 1.14 C ATOM 0 H ILE A 34 -1.826 3.540 -6.232 1.00 0.55 H new ATOM 0 HA ILE A 34 -4.019 3.777 -4.414 1.00 0.56 H new ATOM 0 HB ILE A 34 -3.270 1.850 -4.431 1.00 0.64 H new ATOM 0 HG12 ILE A 34 -1.444 2.807 -2.146 1.00 0.75 H new ATOM 0 HG13 ILE A 34 -3.176 3.055 -2.041 1.00 0.75 H new ATOM 0 HG21 ILE A 34 -0.955 0.972 -4.039 1.00 0.62 H new ATOM 0 HG22 ILE A 34 -1.131 1.895 -5.551 1.00 0.62 H new ATOM 0 HG23 ILE A 34 -0.355 2.645 -4.136 1.00 0.62 H new ATOM 0 HD11 ILE A 34 -2.504 1.031 -0.807 1.00 1.14 H new ATOM 0 HD12 ILE A 34 -3.549 0.600 -2.181 1.00 1.14 H new ATOM 0 HD13 ILE A 34 -1.791 0.348 -2.287 1.00 1.14 H new ATOM 546 N ALA A 35 -1.299 5.635 -3.858 1.00 0.45 N ATOM 547 CA ALA A 35 -0.912 6.838 -3.131 1.00 0.49 C ATOM 548 C ALA A 35 -1.922 7.971 -3.291 1.00 0.56 C ATOM 549 O ALA A 35 -2.259 8.593 -2.287 1.00 0.62 O ATOM 550 CB ALA A 35 0.527 7.263 -3.440 1.00 0.53 C ATOM 0 H ALA A 35 -0.604 5.288 -4.520 1.00 0.45 H new ATOM 0 HA ALA A 35 -0.928 6.582 -2.072 1.00 0.49 H new ATOM 0 HB1 ALA A 35 0.770 8.163 -2.876 1.00 0.53 H new ATOM 0 HB2 ALA A 35 1.211 6.463 -3.158 1.00 0.53 H new ATOM 0 HB3 ALA A 35 0.625 7.466 -4.506 1.00 0.53 H new ATOM 556 N HIS A 36 -2.451 8.202 -4.496 1.00 0.62 N ATOM 557 CA HIS A 36 -3.583 9.114 -4.676 1.00 0.69 C ATOM 558 C HIS A 36 -4.772 8.687 -3.822 1.00 0.73 C ATOM 559 O HIS A 36 -5.266 9.470 -3.014 1.00 0.82 O ATOM 560 CB HIS A 36 -4.046 9.191 -6.136 1.00 0.72 C ATOM 561 CG HIS A 36 -3.005 9.641 -7.113 1.00 0.65 C ATOM 562 ND1 HIS A 36 -2.989 9.319 -8.449 1.00 0.77 N ATOM 563 CD2 HIS A 36 -2.006 10.544 -6.872 1.00 0.82 C ATOM 564 CE1 HIS A 36 -1.978 10.009 -9.005 1.00 0.82 C ATOM 565 NE2 HIS A 36 -1.347 10.764 -8.087 1.00 0.81 N ATOM 0 H HIS A 36 -2.115 7.772 -5.358 1.00 0.62 H new ATOM 0 HA HIS A 36 -3.227 10.096 -4.366 1.00 0.69 H new ATOM 0 HB2 HIS A 36 -4.404 8.207 -6.439 1.00 0.72 H new ATOM 0 HB3 HIS A 36 -4.895 9.872 -6.195 1.00 0.72 H new ATOM 0 HD1 HIS A 36 -3.623 8.679 -8.927 1.00 0.77 H new ATOM 0 HD2 HIS A 36 -1.770 11.001 -5.922 1.00 0.82 H new ATOM 0 HE1 HIS A 36 -1.708 9.963 -10.050 1.00 0.82 H new ATOM 573 N ALA A 37 -5.243 7.453 -4.023 1.00 0.69 N ATOM 574 CA ALA A 37 -6.433 6.932 -3.365 1.00 0.74 C ATOM 575 C ALA A 37 -6.329 7.065 -1.848 1.00 0.70 C ATOM 576 O ALA A 37 -7.306 7.406 -1.188 1.00 0.81 O ATOM 577 CB ALA A 37 -6.663 5.473 -3.768 1.00 0.76 C ATOM 0 H ALA A 37 -4.801 6.785 -4.654 1.00 0.69 H new ATOM 0 HA ALA A 37 -7.289 7.524 -3.690 1.00 0.74 H new ATOM 0 HB1 ALA A 37 -7.555 5.094 -3.270 1.00 0.76 H new ATOM 0 HB2 ALA A 37 -6.796 5.411 -4.848 1.00 0.76 H new ATOM 0 HB3 ALA A 37 -5.801 4.874 -3.473 1.00 0.76 H new ATOM 583 N LEU A 38 -5.143 6.810 -1.289 1.00 0.56 N ATOM 584 CA LEU A 38 -4.930 6.939 0.137 1.00 0.55 C ATOM 585 C LEU A 38 -4.870 8.423 0.467 1.00 0.51 C ATOM 586 O LEU A 38 -5.484 8.894 1.419 1.00 0.52 O ATOM 587 CB LEU A 38 -3.642 6.258 0.586 1.00 0.65 C ATOM 588 CG LEU A 38 -3.430 4.773 0.249 1.00 0.97 C ATOM 589 CD1 LEU A 38 -2.603 4.081 1.333 1.00 1.66 C ATOM 590 CD2 LEU A 38 -4.716 3.982 0.009 1.00 1.38 C ATOM 0 H LEU A 38 -4.319 6.513 -1.812 1.00 0.56 H new ATOM 0 HA LEU A 38 -5.750 6.450 0.664 1.00 0.55 H new ATOM 0 HB2 LEU A 38 -2.808 6.815 0.158 1.00 0.65 H new ATOM 0 HB3 LEU A 38 -3.574 6.363 1.669 1.00 0.65 H new ATOM 0 HG LEU A 38 -2.891 4.778 -0.699 1.00 0.97 H new ATOM 0 HD11 LEU A 38 -2.467 3.032 1.072 1.00 1.66 H new ATOM 0 HD12 LEU A 38 -1.629 4.565 1.412 1.00 1.66 H new ATOM 0 HD13 LEU A 38 -3.123 4.153 2.288 1.00 1.66 H new ATOM 0 HD21 LEU A 38 -4.468 2.946 -0.222 1.00 1.38 H new ATOM 0 HD22 LEU A 38 -5.336 4.016 0.905 1.00 1.38 H new ATOM 0 HD23 LEU A 38 -5.262 4.419 -0.827 1.00 1.38 H new ATOM 602 N SER A 39 -4.069 9.122 -0.329 1.00 0.54 N ATOM 603 CA SER A 39 -3.457 10.400 -0.079 1.00 0.58 C ATOM 604 C SER A 39 -2.386 10.271 1.003 1.00 0.58 C ATOM 605 O SER A 39 -2.485 10.807 2.104 1.00 0.66 O ATOM 606 CB SER A 39 -4.440 11.575 -0.052 1.00 0.64 C ATOM 607 OG SER A 39 -5.275 11.587 1.087 1.00 1.51 O ATOM 0 H SER A 39 -3.815 8.765 -1.250 1.00 0.54 H new ATOM 0 HA SER A 39 -2.882 10.723 -0.947 1.00 0.58 H new ATOM 0 HB2 SER A 39 -3.879 12.509 -0.091 1.00 0.64 H new ATOM 0 HB3 SER A 39 -5.061 11.539 -0.947 1.00 0.64 H new ATOM 0 HG SER A 39 -5.389 10.672 1.419 1.00 1.51 H new ATOM 613 N LEU A 40 -1.340 9.518 0.645 1.00 0.70 N ATOM 614 CA LEU A 40 -0.091 9.399 1.367 1.00 0.75 C ATOM 615 C LEU A 40 1.068 9.644 0.406 1.00 0.62 C ATOM 616 O LEU A 40 0.895 9.677 -0.809 1.00 0.87 O ATOM 617 CB LEU A 40 0.013 8.003 1.986 1.00 0.82 C ATOM 618 CG LEU A 40 -0.511 7.979 3.425 1.00 1.20 C ATOM 619 CD1 LEU A 40 -0.622 6.524 3.882 1.00 1.44 C ATOM 620 CD2 LEU A 40 0.400 8.743 4.397 1.00 1.40 C ATOM 0 H LEU A 40 -1.354 8.950 -0.202 1.00 0.70 H new ATOM 0 HA LEU A 40 -0.052 10.138 2.167 1.00 0.75 H new ATOM 0 HB2 LEU A 40 -0.553 7.294 1.381 1.00 0.82 H new ATOM 0 HB3 LEU A 40 1.053 7.676 1.972 1.00 0.82 H new ATOM 0 HG LEU A 40 -1.483 8.473 3.434 1.00 1.20 H new ATOM 0 HD11 LEU A 40 -0.994 6.492 4.906 1.00 1.44 H new ATOM 0 HD12 LEU A 40 -1.311 5.989 3.228 1.00 1.44 H new ATOM 0 HD13 LEU A 40 0.360 6.053 3.838 1.00 1.44 H new ATOM 0 HD21 LEU A 40 -0.018 8.694 5.402 1.00 1.40 H new ATOM 0 HD22 LEU A 40 1.393 8.293 4.395 1.00 1.40 H new ATOM 0 HD23 LEU A 40 0.473 9.785 4.085 1.00 1.40 H new ATOM 632 N THR A 41 2.271 9.787 0.960 1.00 0.66 N ATOM 633 CA THR A 41 3.421 10.353 0.267 1.00 0.67 C ATOM 634 C THR A 41 4.200 9.307 -0.544 1.00 0.65 C ATOM 635 O THR A 41 5.399 9.500 -0.781 1.00 1.01 O ATOM 636 CB THR A 41 4.292 11.110 1.293 1.00 0.99 C ATOM 637 OG1 THR A 41 5.355 11.781 0.654 1.00 1.86 O ATOM 638 CG2 THR A 41 4.869 10.207 2.391 1.00 1.51 C ATOM 0 H THR A 41 2.474 9.507 1.920 1.00 0.66 H new ATOM 0 HA THR A 41 3.075 11.064 -0.484 1.00 0.67 H new ATOM 0 HB THR A 41 3.621 11.825 1.770 1.00 0.99 H new ATOM 0 HG1 THR A 41 5.723 11.212 -0.054 1.00 1.86 H new ATOM 0 HG21 THR A 41 5.470 10.805 3.076 1.00 1.51 H new ATOM 0 HG22 THR A 41 4.054 9.736 2.940 1.00 1.51 H new ATOM 0 HG23 THR A 41 5.494 9.437 1.938 1.00 1.51 H new ATOM 646 N GLU A 42 3.538 8.216 -0.967 1.00 0.52 N ATOM 647 CA GLU A 42 4.051 7.172 -1.858 1.00 0.70 C ATOM 648 C GLU A 42 5.104 6.288 -1.165 1.00 0.69 C ATOM 649 O GLU A 42 4.937 5.069 -1.072 1.00 0.70 O ATOM 650 CB GLU A 42 4.415 7.802 -3.221 1.00 1.08 C ATOM 651 CG GLU A 42 5.108 6.905 -4.256 1.00 1.48 C ATOM 652 CD GLU A 42 6.626 7.002 -4.198 1.00 1.95 C ATOM 653 OE1 GLU A 42 7.150 8.062 -4.610 1.00 2.77 O ATOM 654 OE2 GLU A 42 7.245 6.029 -3.710 1.00 2.94 O ATOM 0 H GLU A 42 2.577 8.033 -0.678 1.00 0.52 H new ATOM 0 HA GLU A 42 3.283 6.436 -2.095 1.00 0.70 H new ATOM 0 HB2 GLU A 42 3.499 8.186 -3.669 1.00 1.08 H new ATOM 0 HB3 GLU A 42 5.061 8.659 -3.033 1.00 1.08 H new ATOM 0 HG2 GLU A 42 4.808 5.870 -4.092 1.00 1.48 H new ATOM 0 HG3 GLU A 42 4.769 7.181 -5.254 1.00 1.48 H new ATOM 661 N ARG A 43 6.145 6.896 -0.598 1.00 0.75 N ATOM 662 CA ARG A 43 7.128 6.239 0.253 1.00 0.82 C ATOM 663 C ARG A 43 6.445 5.447 1.367 1.00 0.70 C ATOM 664 O ARG A 43 6.813 4.308 1.628 1.00 0.68 O ATOM 665 CB ARG A 43 8.101 7.273 0.819 1.00 0.93 C ATOM 666 CG ARG A 43 8.973 7.860 -0.299 1.00 2.54 C ATOM 667 CD ARG A 43 9.043 9.397 -0.284 1.00 3.04 C ATOM 668 NE ARG A 43 9.465 9.890 -1.606 1.00 4.68 N ATOM 669 CZ ARG A 43 8.705 9.714 -2.698 1.00 5.96 C ATOM 670 NH1 ARG A 43 7.377 9.671 -2.611 1.00 6.23 N ATOM 671 NH2 ARG A 43 9.248 9.478 -3.893 1.00 7.65 N ATOM 0 H ARG A 43 6.331 7.891 -0.724 1.00 0.75 H new ATOM 0 HA ARG A 43 7.694 5.528 -0.348 1.00 0.82 H new ATOM 0 HB2 ARG A 43 7.546 8.071 1.312 1.00 0.93 H new ATOM 0 HB3 ARG A 43 8.734 6.809 1.576 1.00 0.93 H new ATOM 0 HG2 ARG A 43 9.982 7.458 -0.210 1.00 2.54 H new ATOM 0 HG3 ARG A 43 8.583 7.532 -1.263 1.00 2.54 H new ATOM 0 HD2 ARG A 43 8.069 9.812 -0.025 1.00 3.04 H new ATOM 0 HD3 ARG A 43 9.745 9.731 0.480 1.00 3.04 H new ATOM 0 HE ARG A 43 10.357 10.377 -1.694 1.00 4.68 H new ATOM 0 HH11 ARG A 43 6.922 9.773 -1.704 1.00 6.23 H new ATOM 0 HH12 ARG A 43 6.815 9.537 -3.451 1.00 6.23 H new ATOM 0 HH21 ARG A 43 10.262 9.428 -3.992 1.00 7.65 H new ATOM 0 HH22 ARG A 43 8.649 9.348 -4.708 1.00 7.65 H new ATOM 685 N GLN A 44 5.433 6.034 2.011 1.00 0.63 N ATOM 686 CA GLN A 44 4.704 5.366 3.082 1.00 0.56 C ATOM 687 C GLN A 44 4.185 3.998 2.619 1.00 0.47 C ATOM 688 O GLN A 44 4.321 3.006 3.323 1.00 0.42 O ATOM 689 CB GLN A 44 3.558 6.263 3.580 1.00 0.59 C ATOM 690 CG GLN A 44 3.374 6.154 5.104 1.00 1.23 C ATOM 691 CD GLN A 44 4.282 7.066 5.929 1.00 0.94 C ATOM 692 OE1 GLN A 44 5.419 7.491 5.383 1.00 2.40 O flip ATOM 693 NE2 GLN A 44 3.963 7.396 7.068 1.00 1.95 N flip ATOM 0 H GLN A 44 5.101 6.976 1.805 1.00 0.63 H new ATOM 0 HA GLN A 44 5.385 5.191 3.915 1.00 0.56 H new ATOM 0 HB2 GLN A 44 3.763 7.299 3.311 1.00 0.59 H new ATOM 0 HB3 GLN A 44 2.631 5.981 3.080 1.00 0.59 H new ATOM 0 HG2 GLN A 44 2.336 6.382 5.347 1.00 1.23 H new ATOM 0 HG3 GLN A 44 3.552 5.121 5.404 1.00 1.23 H new ATOM 0 HE21 GLN A 44 3.088 7.060 7.470 1.00 1.95 H new ATOM 0 HE22 GLN A 44 4.573 8.006 7.612 1.00 1.95 H new ATOM 702 N ILE A 45 3.603 3.947 1.421 1.00 0.54 N ATOM 703 CA ILE A 45 3.041 2.728 0.838 1.00 0.51 C ATOM 704 C ILE A 45 4.151 1.700 0.576 1.00 0.45 C ATOM 705 O ILE A 45 4.022 0.541 0.967 1.00 0.41 O ATOM 706 CB ILE A 45 2.195 3.124 -0.389 1.00 0.65 C ATOM 707 CG1 ILE A 45 0.938 3.835 0.141 1.00 1.01 C ATOM 708 CG2 ILE A 45 1.774 1.978 -1.325 1.00 0.55 C ATOM 709 CD1 ILE A 45 0.470 4.927 -0.808 1.00 1.39 C ATOM 0 H ILE A 45 3.507 4.764 0.818 1.00 0.54 H new ATOM 0 HA ILE A 45 2.365 2.219 1.525 1.00 0.51 H new ATOM 0 HB ILE A 45 2.829 3.755 -1.011 1.00 0.65 H new ATOM 0 HG12 ILE A 45 0.139 3.107 0.281 1.00 1.01 H new ATOM 0 HG13 ILE A 45 1.149 4.268 1.119 1.00 1.01 H new ATOM 0 HG21 ILE A 45 1.185 2.379 -2.149 1.00 0.55 H new ATOM 0 HG22 ILE A 45 2.663 1.486 -1.720 1.00 0.55 H new ATOM 0 HG23 ILE A 45 1.176 1.256 -0.770 1.00 0.55 H new ATOM 0 HD11 ILE A 45 -0.420 5.407 -0.400 1.00 1.39 H new ATOM 0 HD12 ILE A 45 1.260 5.669 -0.927 1.00 1.39 H new ATOM 0 HD13 ILE A 45 0.234 4.489 -1.778 1.00 1.39 H new ATOM 721 N LYS A 46 5.269 2.118 -0.033 1.00 0.51 N ATOM 722 CA LYS A 46 6.468 1.277 -0.125 1.00 0.53 C ATOM 723 C LYS A 46 6.862 0.711 1.250 1.00 0.46 C ATOM 724 O LYS A 46 7.080 -0.495 1.385 1.00 0.45 O ATOM 725 CB LYS A 46 7.608 2.081 -0.778 1.00 0.70 C ATOM 726 CG LYS A 46 9.017 1.474 -0.697 1.00 0.99 C ATOM 727 CD LYS A 46 9.180 0.192 -1.523 1.00 1.88 C ATOM 728 CE LYS A 46 10.659 -0.232 -1.496 1.00 2.73 C ATOM 729 NZ LYS A 46 10.939 -1.387 -2.375 1.00 4.31 N ATOM 0 H LYS A 46 5.367 3.035 -0.469 1.00 0.51 H new ATOM 0 HA LYS A 46 6.255 0.415 -0.757 1.00 0.53 H new ATOM 0 HB2 LYS A 46 7.361 2.228 -1.829 1.00 0.70 H new ATOM 0 HB3 LYS A 46 7.636 3.068 -0.316 1.00 0.70 H new ATOM 0 HG2 LYS A 46 9.742 2.212 -1.040 1.00 0.99 H new ATOM 0 HG3 LYS A 46 9.251 1.257 0.345 1.00 0.99 H new ATOM 0 HD2 LYS A 46 8.553 -0.601 -1.116 1.00 1.88 H new ATOM 0 HD3 LYS A 46 8.855 0.361 -2.550 1.00 1.88 H new ATOM 0 HE2 LYS A 46 11.280 0.610 -1.802 1.00 2.73 H new ATOM 0 HE3 LYS A 46 10.942 -0.482 -0.474 1.00 2.73 H new ATOM 0 HZ1 LYS A 46 11.949 -1.630 -2.318 1.00 4.31 H new ATOM 0 HZ2 LYS A 46 10.369 -2.202 -2.070 1.00 4.31 H new ATOM 0 HZ3 LYS A 46 10.696 -1.143 -3.356 1.00 4.31 H new ATOM 743 N ILE A 47 6.977 1.574 2.261 1.00 0.46 N ATOM 744 CA ILE A 47 7.342 1.172 3.615 1.00 0.43 C ATOM 745 C ILE A 47 6.336 0.146 4.148 1.00 0.39 C ATOM 746 O ILE A 47 6.747 -0.922 4.593 1.00 0.40 O ATOM 747 CB ILE A 47 7.558 2.411 4.511 1.00 0.49 C ATOM 748 CG1 ILE A 47 9.034 2.854 4.510 1.00 0.53 C ATOM 749 CG2 ILE A 47 7.172 2.177 5.977 1.00 0.58 C ATOM 750 CD1 ILE A 47 9.599 3.185 3.127 1.00 1.18 C ATOM 0 H ILE A 47 6.818 2.576 2.160 1.00 0.46 H new ATOM 0 HA ILE A 47 8.304 0.660 3.615 1.00 0.43 H new ATOM 0 HB ILE A 47 6.910 3.175 4.082 1.00 0.49 H new ATOM 0 HG12 ILE A 47 9.137 3.731 5.149 1.00 0.53 H new ATOM 0 HG13 ILE A 47 9.637 2.063 4.955 1.00 0.53 H new ATOM 0 HG21 ILE A 47 7.349 3.087 6.550 1.00 0.58 H new ATOM 0 HG22 ILE A 47 6.117 1.910 6.037 1.00 0.58 H new ATOM 0 HG23 ILE A 47 7.775 1.367 6.387 1.00 0.58 H new ATOM 0 HD11 ILE A 47 10.642 3.487 3.223 1.00 1.18 H new ATOM 0 HD12 ILE A 47 9.533 2.305 2.487 1.00 1.18 H new ATOM 0 HD13 ILE A 47 9.025 3.999 2.685 1.00 1.18 H new ATOM 762 N TRP A 48 5.031 0.415 4.057 1.00 0.41 N ATOM 763 CA TRP A 48 4.005 -0.536 4.465 1.00 0.42 C ATOM 764 C TRP A 48 4.228 -1.878 3.772 1.00 0.40 C ATOM 765 O TRP A 48 4.221 -2.917 4.421 1.00 0.45 O ATOM 766 CB TRP A 48 2.607 0.005 4.158 1.00 0.48 C ATOM 767 CG TRP A 48 1.487 -0.734 4.829 1.00 0.46 C ATOM 768 CD1 TRP A 48 0.902 -0.366 5.990 1.00 0.43 C ATOM 769 CD2 TRP A 48 0.764 -1.927 4.391 1.00 0.44 C ATOM 770 NE1 TRP A 48 -0.116 -1.233 6.302 1.00 0.42 N ATOM 771 CE2 TRP A 48 -0.248 -2.219 5.356 1.00 0.41 C ATOM 772 CE3 TRP A 48 0.832 -2.777 3.266 1.00 0.46 C ATOM 773 CZ2 TRP A 48 -1.138 -3.291 5.222 1.00 0.43 C ATOM 774 CZ3 TRP A 48 -0.111 -3.805 3.086 1.00 0.43 C ATOM 775 CH2 TRP A 48 -1.093 -4.056 4.055 1.00 0.41 C ATOM 0 H TRP A 48 4.661 1.296 3.699 1.00 0.41 H new ATOM 0 HA TRP A 48 4.078 -0.683 5.543 1.00 0.42 H new ATOM 0 HB2 TRP A 48 2.564 1.052 4.457 1.00 0.48 H new ATOM 0 HB3 TRP A 48 2.449 -0.025 3.080 1.00 0.48 H new ATOM 0 HD1 TRP A 48 1.193 0.486 6.586 1.00 0.43 H new ATOM 0 HE1 TRP A 48 -0.702 -1.154 7.133 1.00 0.42 H new ATOM 0 HE3 TRP A 48 1.616 -2.637 2.536 1.00 0.46 H new ATOM 0 HZ2 TRP A 48 -1.845 -3.522 6.005 1.00 0.43 H new ATOM 0 HZ3 TRP A 48 -0.078 -4.408 2.191 1.00 0.43 H new ATOM 0 HH2 TRP A 48 -1.816 -4.843 3.898 1.00 0.41 H new ATOM 786 N PHE A 49 4.459 -1.861 2.458 1.00 0.42 N ATOM 787 CA PHE A 49 4.746 -3.072 1.700 1.00 0.54 C ATOM 788 C PHE A 49 5.969 -3.819 2.237 1.00 0.60 C ATOM 789 O PHE A 49 6.006 -5.049 2.169 1.00 0.84 O ATOM 790 CB PHE A 49 4.921 -2.748 0.209 1.00 0.64 C ATOM 791 CG PHE A 49 3.663 -2.951 -0.606 1.00 0.70 C ATOM 792 CD1 PHE A 49 2.491 -2.244 -0.276 1.00 0.67 C ATOM 793 CD2 PHE A 49 3.630 -3.929 -1.617 1.00 1.16 C ATOM 794 CE1 PHE A 49 1.277 -2.568 -0.902 1.00 0.74 C ATOM 795 CE2 PHE A 49 2.425 -4.214 -2.276 1.00 1.26 C ATOM 796 CZ PHE A 49 1.245 -3.564 -1.890 1.00 0.91 C ATOM 0 H PHE A 49 4.452 -1.010 1.895 1.00 0.42 H new ATOM 0 HA PHE A 49 3.889 -3.735 1.819 1.00 0.54 H new ATOM 0 HB2 PHE A 49 5.247 -1.713 0.106 1.00 0.64 H new ATOM 0 HB3 PHE A 49 5.714 -3.374 -0.200 1.00 0.64 H new ATOM 0 HD1 PHE A 49 2.526 -1.453 0.458 1.00 0.67 H new ATOM 0 HD2 PHE A 49 4.532 -4.460 -1.885 1.00 1.16 H new ATOM 0 HE1 PHE A 49 0.370 -2.052 -0.624 1.00 0.74 H new ATOM 0 HE2 PHE A 49 2.407 -4.934 -3.081 1.00 1.26 H new ATOM 0 HZ PHE A 49 0.307 -3.831 -2.355 1.00 0.91 H new ATOM 806 N GLN A 50 6.986 -3.112 2.736 1.00 0.56 N ATOM 807 CA GLN A 50 8.086 -3.762 3.441 1.00 0.67 C ATOM 808 C GLN A 50 7.564 -4.368 4.749 1.00 0.60 C ATOM 809 O GLN A 50 7.622 -5.584 4.939 1.00 0.71 O ATOM 810 CB GLN A 50 9.242 -2.767 3.648 1.00 0.77 C ATOM 811 CG GLN A 50 10.552 -3.419 4.124 1.00 1.13 C ATOM 812 CD GLN A 50 10.783 -3.313 5.632 1.00 2.86 C ATOM 813 OE1 GLN A 50 9.847 -3.222 6.418 1.00 4.29 O ATOM 814 NE2 GLN A 50 12.043 -3.310 6.059 1.00 3.39 N ATOM 0 H GLN A 50 7.068 -2.098 2.664 1.00 0.56 H new ATOM 0 HA GLN A 50 8.490 -4.582 2.847 1.00 0.67 H new ATOM 0 HB2 GLN A 50 9.429 -2.243 2.711 1.00 0.77 H new ATOM 0 HB3 GLN A 50 8.936 -2.017 4.377 1.00 0.77 H new ATOM 0 HG2 GLN A 50 10.547 -4.471 3.840 1.00 1.13 H new ATOM 0 HG3 GLN A 50 11.389 -2.952 3.604 1.00 1.13 H new ATOM 0 HE21 GLN A 50 12.809 -3.387 5.389 1.00 3.39 H new ATOM 0 HE22 GLN A 50 12.243 -3.231 7.056 1.00 3.39 H new ATOM 823 N ASN A 51 7.045 -3.515 5.636 1.00 0.52 N ATOM 824 CA ASN A 51 6.700 -3.874 7.008 1.00 0.57 C ATOM 825 C ASN A 51 5.740 -5.060 7.026 1.00 0.56 C ATOM 826 O ASN A 51 5.971 -6.073 7.685 1.00 0.65 O ATOM 827 CB ASN A 51 6.070 -2.695 7.776 1.00 0.64 C ATOM 828 CG ASN A 51 6.768 -1.341 7.651 1.00 0.77 C ATOM 829 OD1 ASN A 51 6.120 -0.305 7.760 1.00 1.97 O ATOM 830 ND2 ASN A 51 8.080 -1.315 7.435 1.00 0.91 N ATOM 0 H ASN A 51 6.851 -2.539 5.414 1.00 0.52 H new ATOM 0 HA ASN A 51 7.630 -4.145 7.507 1.00 0.57 H new ATOM 0 HB2 ASN A 51 5.041 -2.579 7.437 1.00 0.64 H new ATOM 0 HB3 ASN A 51 6.029 -2.960 8.832 1.00 0.64 H new ATOM 0 HD21 ASN A 51 8.566 -0.422 7.357 1.00 0.91 H new ATOM 0 HD22 ASN A 51 8.600 -2.188 7.347 1.00 0.91 H new ATOM 837 N ARG A 52 4.654 -4.918 6.271 1.00 0.54 N ATOM 838 CA ARG A 52 3.614 -5.910 6.125 1.00 0.58 C ATOM 839 C ARG A 52 4.223 -7.245 5.716 1.00 0.70 C ATOM 840 O ARG A 52 3.984 -8.261 6.356 1.00 1.48 O ATOM 841 CB ARG A 52 2.617 -5.427 5.064 1.00 0.55 C ATOM 842 CG ARG A 52 1.496 -6.438 4.823 1.00 0.62 C ATOM 843 CD ARG A 52 0.567 -6.642 6.018 1.00 0.63 C ATOM 844 NE ARG A 52 -0.475 -7.603 5.640 1.00 1.14 N ATOM 845 CZ ARG A 52 -1.697 -7.695 6.184 1.00 1.58 C ATOM 846 NH1 ARG A 52 -2.063 -6.903 7.192 1.00 1.95 N ATOM 847 NH2 ARG A 52 -2.587 -8.569 5.714 1.00 2.40 N ATOM 0 H ARG A 52 4.476 -4.074 5.727 1.00 0.54 H new ATOM 0 HA ARG A 52 3.095 -6.048 7.074 1.00 0.58 H new ATOM 0 HB2 ARG A 52 2.186 -4.477 5.379 1.00 0.55 H new ATOM 0 HB3 ARG A 52 3.145 -5.243 4.129 1.00 0.55 H new ATOM 0 HG2 ARG A 52 0.904 -6.110 3.969 1.00 0.62 H new ATOM 0 HG3 ARG A 52 1.939 -7.397 4.554 1.00 0.62 H new ATOM 0 HD2 ARG A 52 1.129 -7.011 6.876 1.00 0.63 H new ATOM 0 HD3 ARG A 52 0.118 -5.694 6.315 1.00 0.63 H new ATOM 0 HE ARG A 52 -0.249 -8.262 4.895 1.00 1.14 H new ATOM 0 HH11 ARG A 52 -1.409 -6.213 7.562 1.00 1.95 H new ATOM 0 HH12 ARG A 52 -2.997 -6.987 7.593 1.00 1.95 H new ATOM 0 HH21 ARG A 52 -2.341 -9.177 4.933 1.00 2.40 H new ATOM 0 HH22 ARG A 52 -3.514 -8.630 6.136 1.00 2.40 H new ATOM 861 N ARG A 53 4.991 -7.250 4.625 1.00 0.53 N ATOM 862 CA ARG A 53 5.494 -8.482 4.036 1.00 0.57 C ATOM 863 C ARG A 53 6.590 -9.097 4.920 1.00 0.76 C ATOM 864 O ARG A 53 6.893 -10.290 4.810 1.00 1.18 O ATOM 865 CB ARG A 53 5.961 -8.186 2.606 1.00 0.93 C ATOM 866 CG ARG A 53 5.648 -9.281 1.582 1.00 1.03 C ATOM 867 CD ARG A 53 5.670 -8.710 0.153 1.00 1.61 C ATOM 868 NE ARG A 53 7.029 -8.550 -0.387 1.00 1.95 N ATOM 869 CZ ARG A 53 7.875 -7.516 -0.251 1.00 3.00 C ATOM 870 NH1 ARG A 53 7.594 -6.439 0.495 1.00 3.59 N ATOM 871 NH2 ARG A 53 9.043 -7.589 -0.895 1.00 4.50 N ATOM 0 H ARG A 53 5.277 -6.405 4.132 1.00 0.53 H new ATOM 0 HA ARG A 53 4.705 -9.232 3.980 1.00 0.57 H new ATOM 0 HB2 ARG A 53 5.498 -7.257 2.274 1.00 0.93 H new ATOM 0 HB3 ARG A 53 7.038 -8.019 2.619 1.00 0.93 H new ATOM 0 HG2 ARG A 53 6.377 -10.086 1.669 1.00 1.03 H new ATOM 0 HG3 ARG A 53 4.670 -9.713 1.792 1.00 1.03 H new ATOM 0 HD2 ARG A 53 5.101 -9.368 -0.503 1.00 1.61 H new ATOM 0 HD3 ARG A 53 5.168 -7.743 0.148 1.00 1.61 H new ATOM 0 HE ARG A 53 7.377 -9.332 -0.941 1.00 1.95 H new ATOM 0 HH11 ARG A 53 6.704 -6.380 0.991 1.00 3.59 H new ATOM 0 HH12 ARG A 53 8.270 -5.678 0.567 1.00 3.59 H new ATOM 0 HH21 ARG A 53 9.262 -8.408 -1.462 1.00 4.50 H new ATOM 0 HH22 ARG A 53 9.716 -6.826 -0.820 1.00 4.50 H new ATOM 885 N MET A 54 7.197 -8.297 5.802 1.00 0.67 N ATOM 886 CA MET A 54 8.002 -8.812 6.896 1.00 0.75 C ATOM 887 C MET A 54 7.103 -9.549 7.885 1.00 0.79 C ATOM 888 O MET A 54 7.302 -10.739 8.121 1.00 1.09 O ATOM 889 CB MET A 54 8.767 -7.674 7.586 1.00 0.72 C ATOM 890 CG MET A 54 9.985 -8.212 8.346 1.00 0.89 C ATOM 891 SD MET A 54 10.782 -7.050 9.484 1.00 2.25 S ATOM 892 CE MET A 54 11.203 -5.695 8.370 1.00 2.63 C ATOM 0 H MET A 54 7.140 -7.279 5.772 1.00 0.67 H new ATOM 0 HA MET A 54 8.739 -9.512 6.503 1.00 0.75 H new ATOM 0 HB2 MET A 54 9.091 -6.945 6.843 1.00 0.72 H new ATOM 0 HB3 MET A 54 8.105 -7.152 8.277 1.00 0.72 H new ATOM 0 HG2 MET A 54 9.677 -9.091 8.912 1.00 0.89 H new ATOM 0 HG3 MET A 54 10.726 -8.544 7.619 1.00 0.89 H new ATOM 0 HE1 MET A 54 11.748 -4.928 8.920 1.00 2.63 H new ATOM 0 HE2 MET A 54 11.826 -6.071 7.558 1.00 2.63 H new ATOM 0 HE3 MET A 54 10.290 -5.266 7.958 1.00 2.63 H new ATOM 902 N LYS A 55 6.133 -8.846 8.480 1.00 0.69 N ATOM 903 CA LYS A 55 5.385 -9.429 9.592 1.00 0.89 C ATOM 904 C LYS A 55 4.497 -10.590 9.132 1.00 0.99 C ATOM 905 O LYS A 55 4.358 -11.580 9.843 1.00 1.39 O ATOM 906 CB LYS A 55 4.532 -8.333 10.250 1.00 0.94 C ATOM 907 CG LYS A 55 3.866 -8.822 11.546 1.00 1.89 C ATOM 908 CD LYS A 55 2.836 -7.796 12.038 1.00 2.22 C ATOM 909 CE LYS A 55 2.197 -8.186 13.380 1.00 3.43 C ATOM 910 NZ LYS A 55 1.573 -9.526 13.341 1.00 4.25 N ATOM 0 H LYS A 55 5.855 -7.900 8.218 1.00 0.69 H new ATOM 0 HA LYS A 55 6.095 -9.833 10.314 1.00 0.89 H new ATOM 0 HB2 LYS A 55 5.158 -7.468 10.468 1.00 0.94 H new ATOM 0 HB3 LYS A 55 3.764 -8.002 9.550 1.00 0.94 H new ATOM 0 HG2 LYS A 55 3.379 -9.781 11.372 1.00 1.89 H new ATOM 0 HG3 LYS A 55 4.623 -8.983 12.313 1.00 1.89 H new ATOM 0 HD2 LYS A 55 3.319 -6.824 12.140 1.00 2.22 H new ATOM 0 HD3 LYS A 55 2.053 -7.686 11.287 1.00 2.22 H new ATOM 0 HE2 LYS A 55 2.957 -8.165 14.161 1.00 3.43 H new ATOM 0 HE3 LYS A 55 1.444 -7.446 13.649 1.00 3.43 H new ATOM 0 HZ1 LYS A 55 1.084 -9.707 14.241 1.00 4.25 H new ATOM 0 HZ2 LYS A 55 0.888 -9.567 12.560 1.00 4.25 H new ATOM 0 HZ3 LYS A 55 2.308 -10.247 13.195 1.00 4.25 H new ATOM 924 N TRP A 56 4.083 -10.567 7.871 1.00 0.76 N ATOM 925 CA TRP A 56 3.386 -11.644 7.183 1.00 0.88 C ATOM 926 C TRP A 56 4.213 -12.912 7.294 1.00 1.08 C ATOM 927 O TRP A 56 3.752 -13.984 7.684 1.00 1.33 O ATOM 928 CB TRP A 56 3.259 -11.222 5.721 1.00 0.76 C ATOM 929 CG TRP A 56 2.810 -12.244 4.735 1.00 0.85 C ATOM 930 CD1 TRP A 56 1.569 -12.756 4.686 1.00 1.02 C ATOM 931 CD2 TRP A 56 3.525 -12.811 3.600 1.00 0.91 C ATOM 932 NE1 TRP A 56 1.420 -13.509 3.537 1.00 1.11 N ATOM 933 CE2 TRP A 56 2.604 -13.584 2.832 1.00 1.09 C ATOM 934 CE3 TRP A 56 4.851 -12.727 3.126 1.00 1.00 C ATOM 935 CZ2 TRP A 56 2.972 -14.211 1.633 1.00 1.34 C ATOM 936 CZ3 TRP A 56 5.248 -13.415 1.966 1.00 1.25 C ATOM 937 CH2 TRP A 56 4.307 -14.131 1.203 1.00 1.42 C ATOM 0 H TRP A 56 4.232 -9.755 7.271 1.00 0.76 H new ATOM 0 HA TRP A 56 2.403 -11.833 7.613 1.00 0.88 H new ATOM 0 HB2 TRP A 56 2.563 -10.385 5.674 1.00 0.76 H new ATOM 0 HB3 TRP A 56 4.230 -10.848 5.396 1.00 0.76 H new ATOM 0 HD1 TRP A 56 0.803 -12.602 5.432 1.00 1.02 H new ATOM 0 HE1 TRP A 56 0.548 -13.952 3.247 1.00 1.11 H new ATOM 0 HE3 TRP A 56 5.571 -12.126 3.662 1.00 1.00 H new ATOM 0 HZ2 TRP A 56 2.240 -14.748 1.048 1.00 1.34 H new ATOM 0 HZ3 TRP A 56 6.283 -13.394 1.658 1.00 1.25 H new ATOM 0 HH2 TRP A 56 4.611 -14.618 0.288 1.00 1.42 H new