USER MOD reduce.3.24.130724 H: found=0, std=0, add=462, rem=0, adj=13 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= -0.209 K(o=-0.21,f=-4.2) USER MOD Set 1.2: A 54 MET CE :methyl -176:sc= 0 (180deg=-0.0116) USER MOD Set 2.1: A 41 THR OG1 : rot 138:sc= 0.768 USER MOD Set 2.2: A 44 GLN : amide:sc= 0.562 K(o=1.3,f=0.0013) USER MOD Set 3.1: A 18 LYS NZ :NH3+ -176:sc= 1.2 (180deg=0) USER MOD Set 3.2: A 21 HIS : no HE2:sc= -0.295 K(o=0.9,f=-14!) USER MOD Single : A 8 TYR OH : rot -169:sc= 1.23 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0.28 USER MOD Single : A 11 TYR OH : rot -7:sc= 1.28 USER MOD Single : A 12 GLN : amide:sc= 1.11 K(o=1.1,f=-3.2!) USER MOD Single : A 13 THR OG1 : rot 81:sc= 1.1 USER MOD Single : A 23 ASN : amide:sc= 0.377 X(o=0.38,f=-0.1) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0.644 USER MOD Single : A 36 HIS : no HD1:sc= -0.143 X(o=-0.14,f=-0.48) USER MOD Single : A 39 SER OG : rot -22:sc= 1.15 USER MOD Single : A 46 LYS NZ :NH3+ -157:sc= 1.19 (180deg=1.08) USER MOD Single : A 51 ASN : amide:sc= -0.09 X(o=-0.09,f=-0.013) USER MOD Single : A 55 LYS NZ :NH3+ 146:sc= 0 (180deg=-0.0209) USER MOD ----------------------------------------------------------------- ATOM 32 N TYR A 8 -1.093 6.131 9.016 1.00 0.85 N ATOM 33 CA TYR A 8 -2.093 5.689 8.056 1.00 0.67 C ATOM 34 C TYR A 8 -3.427 5.814 8.785 1.00 0.64 C ATOM 35 O TYR A 8 -3.450 5.668 10.007 1.00 0.87 O ATOM 36 CB TYR A 8 -1.875 4.217 7.680 1.00 0.60 C ATOM 37 CG TYR A 8 -0.460 3.853 7.280 1.00 0.73 C ATOM 38 CD1 TYR A 8 0.502 3.577 8.270 1.00 0.99 C ATOM 39 CD2 TYR A 8 -0.095 3.819 5.924 1.00 1.52 C ATOM 40 CE1 TYR A 8 1.841 3.358 7.908 1.00 1.14 C ATOM 41 CE2 TYR A 8 1.237 3.567 5.560 1.00 1.76 C ATOM 42 CZ TYR A 8 2.210 3.365 6.555 1.00 1.27 C ATOM 43 OH TYR A 8 3.509 3.140 6.220 1.00 1.63 O ATOM 0 HA TYR A 8 -2.047 6.277 7.140 1.00 0.67 H new ATOM 0 HB2 TYR A 8 -2.167 3.596 8.527 1.00 0.60 H new ATOM 0 HB3 TYR A 8 -2.543 3.967 6.856 1.00 0.60 H new ATOM 0 HD1 TYR A 8 0.210 3.534 9.309 1.00 0.99 H new ATOM 0 HD2 TYR A 8 -0.840 3.987 5.161 1.00 1.52 H new ATOM 0 HE1 TYR A 8 2.586 3.184 8.671 1.00 1.14 H new ATOM 0 HE2 TYR A 8 1.514 3.528 4.517 1.00 1.76 H new ATOM 0 HH TYR A 8 3.643 3.347 5.271 1.00 1.63 H new ATOM 53 N THR A 9 -4.526 6.060 8.073 1.00 0.57 N ATOM 54 CA THR A 9 -5.847 5.926 8.677 1.00 0.60 C ATOM 55 C THR A 9 -6.242 4.444 8.719 1.00 0.41 C ATOM 56 O THR A 9 -5.623 3.607 8.055 1.00 0.34 O ATOM 57 CB THR A 9 -6.888 6.765 7.923 1.00 0.84 C ATOM 58 OG1 THR A 9 -7.202 6.170 6.684 1.00 2.18 O ATOM 59 CG2 THR A 9 -6.412 8.204 7.699 1.00 1.09 C ATOM 0 H THR A 9 -4.528 6.348 7.095 1.00 0.57 H new ATOM 0 HA THR A 9 -5.812 6.307 9.698 1.00 0.60 H new ATOM 0 HB THR A 9 -7.782 6.799 8.546 1.00 0.84 H new ATOM 0 HG1 THR A 9 -7.868 6.717 6.218 1.00 2.18 H new ATOM 0 HG21 THR A 9 -7.179 8.762 7.162 1.00 1.09 H new ATOM 0 HG22 THR A 9 -6.225 8.679 8.662 1.00 1.09 H new ATOM 0 HG23 THR A 9 -5.493 8.196 7.113 1.00 1.09 H new ATOM 67 N ARG A 10 -7.301 4.114 9.468 1.00 0.49 N ATOM 68 CA ARG A 10 -7.871 2.772 9.459 1.00 0.55 C ATOM 69 C ARG A 10 -8.228 2.385 8.024 1.00 0.49 C ATOM 70 O ARG A 10 -7.839 1.326 7.543 1.00 0.46 O ATOM 71 CB ARG A 10 -9.121 2.717 10.349 1.00 0.69 C ATOM 72 CG ARG A 10 -9.499 1.260 10.660 1.00 0.87 C ATOM 73 CD ARG A 10 -10.910 1.151 11.248 1.00 1.79 C ATOM 74 NE ARG A 10 -11.937 1.409 10.224 1.00 2.42 N ATOM 75 CZ ARG A 10 -13.264 1.345 10.429 1.00 3.56 C ATOM 76 NH1 ARG A 10 -13.735 1.068 11.650 1.00 4.18 N ATOM 77 NH2 ARG A 10 -14.110 1.556 9.414 1.00 4.71 N ATOM 0 H ARG A 10 -7.779 4.766 10.090 1.00 0.49 H new ATOM 0 HA ARG A 10 -7.138 2.068 9.853 1.00 0.55 H new ATOM 0 HB2 ARG A 10 -8.937 3.257 11.278 1.00 0.69 H new ATOM 0 HB3 ARG A 10 -9.952 3.215 9.850 1.00 0.69 H new ATOM 0 HG2 ARG A 10 -9.438 0.666 9.748 1.00 0.87 H new ATOM 0 HG3 ARG A 10 -8.779 0.840 11.362 1.00 0.87 H new ATOM 0 HD2 ARG A 10 -11.055 0.156 11.669 1.00 1.79 H new ATOM 0 HD3 ARG A 10 -11.022 1.863 12.066 1.00 1.79 H new ATOM 0 HE ARG A 10 -11.617 1.655 9.287 1.00 2.42 H new ATOM 0 HH11 ARG A 10 -13.088 0.906 12.422 1.00 4.18 H new ATOM 0 HH12 ARG A 10 -14.741 1.019 11.809 1.00 4.18 H new ATOM 0 HH21 ARG A 10 -13.748 1.766 8.484 1.00 4.71 H new ATOM 0 HH22 ARG A 10 -15.117 1.507 9.571 1.00 4.71 H new ATOM 91 N TYR A 11 -8.973 3.266 7.354 1.00 0.50 N ATOM 92 CA TYR A 11 -9.347 3.130 5.952 1.00 0.49 C ATOM 93 C TYR A 11 -8.126 2.821 5.087 1.00 0.40 C ATOM 94 O TYR A 11 -8.105 1.836 4.353 1.00 0.44 O ATOM 95 CB TYR A 11 -10.021 4.423 5.481 1.00 0.58 C ATOM 96 CG TYR A 11 -10.036 4.600 3.974 1.00 0.63 C ATOM 97 CD1 TYR A 11 -10.525 3.575 3.141 1.00 0.61 C ATOM 98 CD2 TYR A 11 -9.387 5.712 3.401 1.00 0.85 C ATOM 99 CE1 TYR A 11 -10.296 3.627 1.755 1.00 0.76 C ATOM 100 CE2 TYR A 11 -9.183 5.773 2.014 1.00 1.00 C ATOM 101 CZ TYR A 11 -9.611 4.718 1.193 1.00 0.95 C ATOM 102 OH TYR A 11 -9.365 4.777 -0.143 1.00 1.19 O ATOM 0 H TYR A 11 -9.340 4.114 7.786 1.00 0.50 H new ATOM 0 HA TYR A 11 -10.044 2.298 5.852 1.00 0.49 H new ATOM 0 HB2 TYR A 11 -11.047 4.440 5.848 1.00 0.58 H new ATOM 0 HB3 TYR A 11 -9.507 5.273 5.931 1.00 0.58 H new ATOM 0 HD1 TYR A 11 -11.076 2.749 3.567 1.00 0.61 H new ATOM 0 HD2 TYR A 11 -9.046 6.520 4.031 1.00 0.85 H new ATOM 0 HE1 TYR A 11 -10.647 2.827 1.121 1.00 0.76 H new ATOM 0 HE2 TYR A 11 -8.696 6.633 1.578 1.00 1.00 H new ATOM 0 HH TYR A 11 -9.624 3.929 -0.561 1.00 1.19 H new ATOM 112 N GLN A 12 -7.113 3.680 5.156 1.00 0.31 N ATOM 113 CA GLN A 12 -5.922 3.515 4.356 1.00 0.26 C ATOM 114 C GLN A 12 -5.295 2.140 4.623 1.00 0.25 C ATOM 115 O GLN A 12 -5.012 1.395 3.687 1.00 0.27 O ATOM 116 CB GLN A 12 -4.987 4.680 4.674 1.00 0.26 C ATOM 117 CG GLN A 12 -5.484 5.988 4.033 1.00 0.35 C ATOM 118 CD GLN A 12 -4.508 7.143 4.254 1.00 0.45 C ATOM 119 OE1 GLN A 12 -3.763 7.142 5.233 1.00 0.57 O ATOM 120 NE2 GLN A 12 -4.501 8.118 3.344 1.00 0.56 N ATOM 0 H GLN A 12 -7.102 4.499 5.764 1.00 0.31 H new ATOM 0 HA GLN A 12 -6.145 3.537 3.289 1.00 0.26 H new ATOM 0 HB2 GLN A 12 -4.915 4.807 5.754 1.00 0.26 H new ATOM 0 HB3 GLN A 12 -3.984 4.453 4.312 1.00 0.26 H new ATOM 0 HG2 GLN A 12 -5.628 5.835 2.963 1.00 0.35 H new ATOM 0 HG3 GLN A 12 -6.456 6.250 4.451 1.00 0.35 H new ATOM 0 HE21 GLN A 12 -5.137 8.077 2.548 1.00 0.56 H new ATOM 0 HE22 GLN A 12 -3.860 8.905 3.444 1.00 0.56 H new ATOM 129 N THR A 13 -5.130 1.778 5.898 1.00 0.26 N ATOM 130 CA THR A 13 -4.639 0.462 6.299 1.00 0.31 C ATOM 131 C THR A 13 -5.500 -0.661 5.696 1.00 0.36 C ATOM 132 O THR A 13 -4.977 -1.656 5.194 1.00 0.39 O ATOM 133 CB THR A 13 -4.581 0.377 7.832 1.00 0.38 C ATOM 134 OG1 THR A 13 -3.865 1.483 8.346 1.00 0.39 O ATOM 135 CG2 THR A 13 -3.867 -0.896 8.297 1.00 0.46 C ATOM 0 H THR A 13 -5.335 2.395 6.684 1.00 0.26 H new ATOM 0 HA THR A 13 -3.630 0.326 5.910 1.00 0.31 H new ATOM 0 HB THR A 13 -5.609 0.370 8.196 1.00 0.38 H new ATOM 0 HG1 THR A 13 -4.454 2.265 8.384 1.00 0.39 H new ATOM 0 HG21 THR A 13 -3.844 -0.923 9.386 1.00 0.46 H new ATOM 0 HG22 THR A 13 -4.401 -1.770 7.923 1.00 0.46 H new ATOM 0 HG23 THR A 13 -2.847 -0.902 7.913 1.00 0.46 H new ATOM 143 N LEU A 14 -6.826 -0.510 5.739 1.00 0.41 N ATOM 144 CA LEU A 14 -7.773 -1.466 5.204 1.00 0.51 C ATOM 145 C LEU A 14 -7.509 -1.651 3.709 1.00 0.50 C ATOM 146 O LEU A 14 -7.384 -2.778 3.229 1.00 0.56 O ATOM 147 CB LEU A 14 -9.194 -0.923 5.441 1.00 0.59 C ATOM 148 CG LEU A 14 -9.961 -1.587 6.588 1.00 1.03 C ATOM 149 CD1 LEU A 14 -11.263 -0.813 6.829 1.00 1.12 C ATOM 150 CD2 LEU A 14 -10.291 -3.058 6.300 1.00 1.44 C ATOM 0 H LEU A 14 -7.273 0.305 6.160 1.00 0.41 H new ATOM 0 HA LEU A 14 -7.668 -2.433 5.696 1.00 0.51 H new ATOM 0 HB2 LEU A 14 -9.129 0.147 5.640 1.00 0.59 H new ATOM 0 HB3 LEU A 14 -9.769 -1.042 4.523 1.00 0.59 H new ATOM 0 HG LEU A 14 -9.323 -1.564 7.471 1.00 1.03 H new ATOM 0 HD11 LEU A 14 -11.817 -1.278 7.644 1.00 1.12 H new ATOM 0 HD12 LEU A 14 -11.030 0.219 7.091 1.00 1.12 H new ATOM 0 HD13 LEU A 14 -11.869 -0.829 5.923 1.00 1.12 H new ATOM 0 HD21 LEU A 14 -10.835 -3.481 7.145 1.00 1.44 H new ATOM 0 HD22 LEU A 14 -10.906 -3.124 5.403 1.00 1.44 H new ATOM 0 HD23 LEU A 14 -9.367 -3.615 6.148 1.00 1.44 H new ATOM 162 N GLU A 15 -7.425 -0.544 2.966 1.00 0.48 N ATOM 163 CA GLU A 15 -7.256 -0.616 1.526 1.00 0.53 C ATOM 164 C GLU A 15 -5.887 -1.196 1.195 1.00 0.44 C ATOM 165 O GLU A 15 -5.754 -1.973 0.260 1.00 0.43 O ATOM 166 CB GLU A 15 -7.447 0.754 0.877 1.00 0.61 C ATOM 167 CG GLU A 15 -7.583 0.581 -0.648 1.00 0.93 C ATOM 168 CD GLU A 15 -8.091 1.828 -1.357 1.00 1.60 C ATOM 169 OE1 GLU A 15 -9.172 2.307 -0.951 1.00 2.91 O ATOM 170 OE2 GLU A 15 -7.395 2.285 -2.287 1.00 2.65 O ATOM 0 H GLU A 15 -7.472 0.403 3.342 1.00 0.48 H new ATOM 0 HA GLU A 15 -8.022 -1.275 1.118 1.00 0.53 H new ATOM 0 HB2 GLU A 15 -8.336 1.239 1.280 1.00 0.61 H new ATOM 0 HB3 GLU A 15 -6.599 1.399 1.107 1.00 0.61 H new ATOM 0 HG2 GLU A 15 -6.613 0.307 -1.063 1.00 0.93 H new ATOM 0 HG3 GLU A 15 -8.263 -0.246 -0.853 1.00 0.93 H new ATOM 177 N LEU A 16 -4.862 -0.852 1.972 1.00 0.37 N ATOM 178 CA LEU A 16 -3.547 -1.442 1.847 1.00 0.31 C ATOM 179 C LEU A 16 -3.620 -2.960 1.970 1.00 0.29 C ATOM 180 O LEU A 16 -3.068 -3.682 1.136 1.00 0.29 O ATOM 181 CB LEU A 16 -2.648 -0.852 2.930 1.00 0.27 C ATOM 182 CG LEU A 16 -2.077 0.497 2.508 1.00 0.30 C ATOM 183 CD1 LEU A 16 -1.616 1.255 3.749 1.00 0.30 C ATOM 184 CD2 LEU A 16 -0.905 0.262 1.558 1.00 0.36 C ATOM 0 H LEU A 16 -4.929 -0.150 2.709 1.00 0.37 H new ATOM 0 HA LEU A 16 -3.134 -1.216 0.864 1.00 0.31 H new ATOM 0 HB2 LEU A 16 -3.217 -0.735 3.853 1.00 0.27 H new ATOM 0 HB3 LEU A 16 -1.832 -1.543 3.144 1.00 0.27 H new ATOM 0 HG LEU A 16 -2.836 1.089 1.997 1.00 0.30 H new ATOM 0 HD11 LEU A 16 -1.206 2.221 3.454 1.00 0.30 H new ATOM 0 HD12 LEU A 16 -2.463 1.409 4.417 1.00 0.30 H new ATOM 0 HD13 LEU A 16 -0.848 0.677 4.264 1.00 0.30 H new ATOM 0 HD21 LEU A 16 -0.489 1.221 1.250 1.00 0.36 H new ATOM 0 HD22 LEU A 16 -0.136 -0.321 2.066 1.00 0.36 H new ATOM 0 HD23 LEU A 16 -1.252 -0.282 0.680 1.00 0.36 H new ATOM 196 N GLU A 17 -4.312 -3.457 2.997 1.00 0.33 N ATOM 197 CA GLU A 17 -4.587 -4.864 3.117 1.00 0.35 C ATOM 198 C GLU A 17 -5.298 -5.379 1.867 1.00 0.36 C ATOM 199 O GLU A 17 -4.869 -6.382 1.304 1.00 0.39 O ATOM 200 CB GLU A 17 -5.387 -5.073 4.401 1.00 0.51 C ATOM 201 CG GLU A 17 -4.662 -6.077 5.287 1.00 0.73 C ATOM 202 CD GLU A 17 -4.873 -7.513 4.820 1.00 1.59 C ATOM 203 OE1 GLU A 17 -6.046 -7.897 4.651 1.00 2.65 O ATOM 204 OE2 GLU A 17 -3.841 -8.194 4.616 1.00 2.82 O ATOM 0 H GLU A 17 -4.689 -2.889 3.756 1.00 0.33 H new ATOM 0 HA GLU A 17 -3.667 -5.445 3.187 1.00 0.35 H new ATOM 0 HB2 GLU A 17 -5.506 -4.126 4.927 1.00 0.51 H new ATOM 0 HB3 GLU A 17 -6.388 -5.435 4.165 1.00 0.51 H new ATOM 0 HG2 GLU A 17 -3.596 -5.851 5.292 1.00 0.73 H new ATOM 0 HG3 GLU A 17 -5.015 -5.975 6.313 1.00 0.73 H new ATOM 211 N LYS A 18 -6.333 -4.679 1.387 1.00 0.40 N ATOM 212 CA LYS A 18 -7.018 -5.085 0.167 1.00 0.44 C ATOM 213 C LYS A 18 -6.053 -5.164 -1.020 1.00 0.45 C ATOM 214 O LYS A 18 -6.135 -6.114 -1.794 1.00 0.57 O ATOM 215 CB LYS A 18 -8.231 -4.192 -0.147 1.00 0.52 C ATOM 216 CG LYS A 18 -9.056 -4.705 -1.346 1.00 0.62 C ATOM 217 CD LYS A 18 -9.610 -6.116 -1.095 1.00 2.75 C ATOM 218 CE LYS A 18 -10.599 -6.568 -2.178 1.00 3.99 C ATOM 219 NZ LYS A 18 -11.159 -7.909 -1.889 1.00 6.08 N ATOM 0 H LYS A 18 -6.707 -3.837 1.824 1.00 0.40 H new ATOM 0 HA LYS A 18 -7.405 -6.088 0.343 1.00 0.44 H new ATOM 0 HB2 LYS A 18 -8.873 -4.136 0.732 1.00 0.52 H new ATOM 0 HB3 LYS A 18 -7.887 -3.179 -0.355 1.00 0.52 H new ATOM 0 HG2 LYS A 18 -9.881 -4.020 -1.539 1.00 0.62 H new ATOM 0 HG3 LYS A 18 -8.432 -4.713 -2.240 1.00 0.62 H new ATOM 0 HD2 LYS A 18 -8.782 -6.823 -1.048 1.00 2.75 H new ATOM 0 HD3 LYS A 18 -10.105 -6.140 -0.124 1.00 2.75 H new ATOM 0 HE2 LYS A 18 -11.410 -5.844 -2.254 1.00 3.99 H new ATOM 0 HE3 LYS A 18 -10.096 -6.585 -3.145 1.00 3.99 H new ATOM 0 HZ1 LYS A 18 -11.770 -8.207 -2.676 1.00 6.08 H new ATOM 0 HZ2 LYS A 18 -10.383 -8.592 -1.775 1.00 6.08 H new ATOM 0 HZ3 LYS A 18 -11.718 -7.870 -1.013 1.00 6.08 H new ATOM 233 N GLU A 19 -5.151 -4.191 -1.174 1.00 0.43 N ATOM 234 CA GLU A 19 -4.159 -4.175 -2.239 1.00 0.54 C ATOM 235 C GLU A 19 -3.294 -5.422 -2.108 1.00 0.53 C ATOM 236 O GLU A 19 -3.156 -6.172 -3.065 1.00 0.70 O ATOM 237 CB GLU A 19 -3.348 -2.874 -2.162 1.00 0.72 C ATOM 238 CG GLU A 19 -2.452 -2.666 -3.392 1.00 1.44 C ATOM 239 CD GLU A 19 -3.215 -2.217 -4.635 1.00 1.35 C ATOM 240 OE1 GLU A 19 -3.996 -1.251 -4.529 1.00 2.08 O ATOM 241 OE2 GLU A 19 -2.983 -2.793 -5.719 1.00 2.09 O ATOM 0 H GLU A 19 -5.093 -3.385 -0.552 1.00 0.43 H new ATOM 0 HA GLU A 19 -4.629 -4.195 -3.222 1.00 0.54 H new ATOM 0 HB2 GLU A 19 -4.030 -2.029 -2.067 1.00 0.72 H new ATOM 0 HB3 GLU A 19 -2.730 -2.887 -1.264 1.00 0.72 H new ATOM 0 HG2 GLU A 19 -1.691 -1.923 -3.155 1.00 1.44 H new ATOM 0 HG3 GLU A 19 -1.930 -3.597 -3.613 1.00 1.44 H new ATOM 248 N PHE A 20 -2.755 -5.680 -0.916 1.00 0.43 N ATOM 249 CA PHE A 20 -1.925 -6.852 -0.674 1.00 0.52 C ATOM 250 C PHE A 20 -2.680 -8.159 -0.967 1.00 0.61 C ATOM 251 O PHE A 20 -2.149 -9.076 -1.592 1.00 0.78 O ATOM 252 CB PHE A 20 -1.399 -6.800 0.759 1.00 0.54 C ATOM 253 CG PHE A 20 -0.351 -7.850 1.062 1.00 0.69 C ATOM 254 CD1 PHE A 20 1.000 -7.614 0.762 1.00 1.03 C ATOM 255 CD2 PHE A 20 -0.739 -9.045 1.692 1.00 0.72 C ATOM 256 CE1 PHE A 20 1.969 -8.558 1.133 1.00 1.19 C ATOM 257 CE2 PHE A 20 0.230 -9.995 2.043 1.00 0.86 C ATOM 258 CZ PHE A 20 1.587 -9.745 1.784 1.00 1.02 C ATOM 0 H PHE A 20 -2.883 -5.084 -0.098 1.00 0.43 H new ATOM 0 HA PHE A 20 -1.079 -6.839 -1.361 1.00 0.52 H new ATOM 0 HB2 PHE A 20 -0.976 -5.813 0.946 1.00 0.54 H new ATOM 0 HB3 PHE A 20 -2.235 -6.924 1.448 1.00 0.54 H new ATOM 0 HD1 PHE A 20 1.292 -6.710 0.248 1.00 1.03 H new ATOM 0 HD2 PHE A 20 -1.781 -9.231 1.905 1.00 0.72 H new ATOM 0 HE1 PHE A 20 3.011 -8.373 0.918 1.00 1.19 H new ATOM 0 HE2 PHE A 20 -0.068 -10.921 2.513 1.00 0.86 H new ATOM 0 HZ PHE A 20 2.336 -10.463 2.084 1.00 1.02 H new ATOM 268 N HIS A 21 -3.919 -8.275 -0.491 1.00 0.58 N ATOM 269 CA HIS A 21 -4.799 -9.406 -0.759 1.00 0.78 C ATOM 270 C HIS A 21 -5.007 -9.560 -2.267 1.00 0.80 C ATOM 271 O HIS A 21 -4.990 -10.679 -2.779 1.00 1.02 O ATOM 272 CB HIS A 21 -6.115 -9.199 0.016 1.00 1.04 C ATOM 273 CG HIS A 21 -7.376 -9.846 -0.514 1.00 2.46 C ATOM 274 ND1 HIS A 21 -7.493 -10.776 -1.527 1.00 3.92 N ATOM 275 CD2 HIS A 21 -8.637 -9.391 -0.238 1.00 3.52 C ATOM 276 CE1 HIS A 21 -8.791 -10.842 -1.870 1.00 5.39 C ATOM 277 NE2 HIS A 21 -9.529 -9.988 -1.136 1.00 5.21 N ATOM 0 H HIS A 21 -4.347 -7.567 0.106 1.00 0.58 H new ATOM 0 HA HIS A 21 -4.354 -10.339 -0.414 1.00 0.78 H new ATOM 0 HB2 HIS A 21 -5.960 -9.559 1.033 1.00 1.04 H new ATOM 0 HB3 HIS A 21 -6.296 -8.126 0.081 1.00 1.04 H new ATOM 0 HD1 HIS A 21 -6.732 -11.315 -1.940 1.00 3.92 H new ATOM 0 HD2 HIS A 21 -8.899 -8.690 0.541 1.00 3.52 H new ATOM 0 HE1 HIS A 21 -9.189 -11.494 -2.633 1.00 5.39 H new ATOM 285 N PHE A 22 -5.277 -8.453 -2.956 1.00 0.79 N ATOM 286 CA PHE A 22 -5.527 -8.406 -4.387 1.00 0.86 C ATOM 287 C PHE A 22 -4.297 -8.893 -5.150 1.00 0.76 C ATOM 288 O PHE A 22 -4.402 -9.751 -6.023 1.00 1.14 O ATOM 289 CB PHE A 22 -5.908 -6.965 -4.761 1.00 0.90 C ATOM 290 CG PHE A 22 -6.029 -6.654 -6.238 1.00 1.08 C ATOM 291 CD1 PHE A 22 -6.910 -7.391 -7.049 1.00 1.37 C ATOM 292 CD2 PHE A 22 -5.317 -5.566 -6.782 1.00 1.40 C ATOM 293 CE1 PHE A 22 -7.068 -7.052 -8.404 1.00 1.64 C ATOM 294 CE2 PHE A 22 -5.479 -5.227 -8.136 1.00 1.68 C ATOM 295 CZ PHE A 22 -6.352 -5.971 -8.949 1.00 1.68 C ATOM 0 H PHE A 22 -5.328 -7.535 -2.514 1.00 0.79 H new ATOM 0 HA PHE A 22 -6.350 -9.067 -4.659 1.00 0.86 H new ATOM 0 HB2 PHE A 22 -6.860 -6.731 -4.285 1.00 0.90 H new ATOM 0 HB3 PHE A 22 -5.164 -6.294 -4.332 1.00 0.90 H new ATOM 0 HD1 PHE A 22 -7.465 -8.218 -6.631 1.00 1.37 H new ATOM 0 HD2 PHE A 22 -4.647 -4.993 -6.158 1.00 1.40 H new ATOM 0 HE1 PHE A 22 -7.740 -7.623 -9.028 1.00 1.64 H new ATOM 0 HE2 PHE A 22 -4.932 -4.394 -8.553 1.00 1.68 H new ATOM 0 HZ PHE A 22 -6.473 -5.713 -9.991 1.00 1.68 H new ATOM 305 N ASN A 23 -3.129 -8.344 -4.818 1.00 0.55 N ATOM 306 CA ASN A 23 -1.876 -8.626 -5.487 1.00 0.70 C ATOM 307 C ASN A 23 -0.709 -8.327 -4.534 1.00 0.64 C ATOM 308 O ASN A 23 -0.782 -7.446 -3.687 1.00 0.89 O ATOM 309 CB ASN A 23 -1.816 -7.806 -6.783 1.00 0.98 C ATOM 310 CG ASN A 23 -0.387 -7.391 -7.064 1.00 1.27 C ATOM 311 OD1 ASN A 23 0.390 -8.142 -7.645 1.00 1.96 O ATOM 312 ND2 ASN A 23 0.002 -6.243 -6.530 1.00 1.11 N ATOM 0 H ASN A 23 -3.034 -7.674 -4.055 1.00 0.55 H new ATOM 0 HA ASN A 23 -1.800 -9.679 -5.758 1.00 0.70 H new ATOM 0 HB2 ASN A 23 -2.203 -8.395 -7.615 1.00 0.98 H new ATOM 0 HB3 ASN A 23 -2.450 -6.923 -6.695 1.00 0.98 H new ATOM 0 HD21 ASN A 23 0.979 -5.956 -6.594 1.00 1.11 H new ATOM 0 HD22 ASN A 23 -0.675 -5.646 -6.055 1.00 1.11 H new ATOM 319 N ARG A 24 0.391 -9.066 -4.674 1.00 0.70 N ATOM 320 CA ARG A 24 1.460 -9.141 -3.717 1.00 0.91 C ATOM 321 C ARG A 24 2.533 -8.070 -3.958 1.00 0.88 C ATOM 322 O ARG A 24 3.123 -7.571 -2.997 1.00 1.12 O ATOM 323 CB ARG A 24 1.998 -10.558 -3.914 1.00 1.23 C ATOM 324 CG ARG A 24 3.125 -10.927 -2.965 1.00 1.60 C ATOM 325 CD ARG A 24 2.743 -11.029 -1.483 1.00 1.72 C ATOM 326 NE ARG A 24 1.686 -12.035 -1.259 1.00 2.11 N ATOM 327 CZ ARG A 24 0.369 -11.781 -1.173 1.00 2.99 C ATOM 328 NH1 ARG A 24 -0.055 -10.534 -0.977 1.00 3.81 N ATOM 329 NH2 ARG A 24 -0.522 -12.770 -1.302 1.00 4.27 N ATOM 0 H ARG A 24 0.555 -9.647 -5.496 1.00 0.70 H new ATOM 0 HA ARG A 24 1.131 -8.951 -2.695 1.00 0.91 H new ATOM 0 HB2 ARG A 24 1.181 -11.267 -3.785 1.00 1.23 H new ATOM 0 HB3 ARG A 24 2.351 -10.662 -4.940 1.00 1.23 H new ATOM 0 HG2 ARG A 24 3.541 -11.884 -3.280 1.00 1.60 H new ATOM 0 HG3 ARG A 24 3.917 -10.186 -3.066 1.00 1.60 H new ATOM 0 HD2 ARG A 24 3.624 -11.291 -0.897 1.00 1.72 H new ATOM 0 HD3 ARG A 24 2.401 -10.057 -1.128 1.00 1.72 H new ATOM 0 HE ARG A 24 1.981 -13.007 -1.161 1.00 2.11 H new ATOM 0 HH11 ARG A 24 0.619 -9.773 -0.892 1.00 3.81 H new ATOM 0 HH12 ARG A 24 -1.054 -10.339 -0.912 1.00 3.81 H new ATOM 0 HH21 ARG A 24 -0.204 -13.725 -1.467 1.00 4.27 H new ATOM 0 HH22 ARG A 24 -1.520 -12.569 -1.235 1.00 4.27 H new ATOM 343 N TYR A 25 2.831 -7.774 -5.228 1.00 0.73 N ATOM 344 CA TYR A 25 3.959 -6.958 -5.650 1.00 0.80 C ATOM 345 C TYR A 25 3.436 -5.794 -6.485 1.00 0.79 C ATOM 346 O TYR A 25 2.644 -6.012 -7.397 1.00 1.05 O ATOM 347 CB TYR A 25 4.897 -7.833 -6.485 1.00 0.93 C ATOM 348 CG TYR A 25 5.439 -9.045 -5.752 1.00 1.19 C ATOM 349 CD1 TYR A 25 6.328 -8.872 -4.675 1.00 1.44 C ATOM 350 CD2 TYR A 25 5.036 -10.341 -6.125 1.00 1.58 C ATOM 351 CE1 TYR A 25 6.802 -9.990 -3.968 1.00 1.72 C ATOM 352 CE2 TYR A 25 5.510 -11.459 -5.416 1.00 1.91 C ATOM 353 CZ TYR A 25 6.393 -11.282 -4.337 1.00 1.85 C ATOM 354 OH TYR A 25 6.807 -12.351 -3.602 1.00 2.24 O ATOM 0 H TYR A 25 2.271 -8.110 -6.011 1.00 0.73 H new ATOM 0 HA TYR A 25 4.500 -6.563 -4.790 1.00 0.80 H new ATOM 0 HB2 TYR A 25 4.365 -8.169 -7.375 1.00 0.93 H new ATOM 0 HB3 TYR A 25 5.735 -7.225 -6.826 1.00 0.93 H new ATOM 0 HD1 TYR A 25 6.646 -7.880 -4.392 1.00 1.44 H new ATOM 0 HD2 TYR A 25 4.361 -10.477 -6.957 1.00 1.58 H new ATOM 0 HE1 TYR A 25 7.482 -9.856 -3.140 1.00 1.72 H new ATOM 0 HE2 TYR A 25 5.196 -12.452 -5.700 1.00 1.91 H new ATOM 0 HH TYR A 25 6.438 -13.174 -3.985 1.00 2.24 H new ATOM 364 N LEU A 26 3.822 -4.561 -6.159 1.00 0.83 N ATOM 365 CA LEU A 26 3.280 -3.367 -6.765 1.00 0.85 C ATOM 366 C LEU A 26 4.203 -2.838 -7.860 1.00 0.90 C ATOM 367 O LEU A 26 5.375 -2.569 -7.604 1.00 1.09 O ATOM 368 CB LEU A 26 3.058 -2.302 -5.686 1.00 0.95 C ATOM 369 CG LEU A 26 1.850 -2.605 -4.787 1.00 1.05 C ATOM 370 CD1 LEU A 26 1.725 -1.501 -3.736 1.00 1.30 C ATOM 371 CD2 LEU A 26 0.548 -2.627 -5.590 1.00 1.06 C ATOM 0 H LEU A 26 4.533 -4.371 -5.453 1.00 0.83 H new ATOM 0 HA LEU A 26 2.325 -3.613 -7.230 1.00 0.85 H new ATOM 0 HB2 LEU A 26 3.953 -2.225 -5.069 1.00 0.95 H new ATOM 0 HB3 LEU A 26 2.915 -1.333 -6.163 1.00 0.95 H new ATOM 0 HG LEU A 26 2.008 -3.582 -4.330 1.00 1.05 H new ATOM 0 HD11 LEU A 26 0.870 -1.707 -3.092 1.00 1.30 H new ATOM 0 HD12 LEU A 26 2.633 -1.468 -3.134 1.00 1.30 H new ATOM 0 HD13 LEU A 26 1.583 -0.541 -4.232 1.00 1.30 H new ATOM 0 HD21 LEU A 26 -0.287 -2.844 -4.924 1.00 1.06 H new ATOM 0 HD22 LEU A 26 0.394 -1.656 -6.060 1.00 1.06 H new ATOM 0 HD23 LEU A 26 0.608 -3.397 -6.359 1.00 1.06 H new ATOM 383 N THR A 27 3.667 -2.637 -9.067 1.00 0.93 N ATOM 384 CA THR A 27 4.345 -1.862 -10.094 1.00 1.02 C ATOM 385 C THR A 27 4.407 -0.406 -9.626 1.00 1.13 C ATOM 386 O THR A 27 3.553 0.020 -8.848 1.00 1.92 O ATOM 387 CB THR A 27 3.573 -1.973 -11.418 1.00 1.26 C ATOM 388 OG1 THR A 27 2.274 -1.421 -11.282 1.00 2.88 O ATOM 389 CG2 THR A 27 3.458 -3.431 -11.874 1.00 1.76 C ATOM 0 H THR A 27 2.760 -3.005 -9.352 1.00 0.93 H new ATOM 0 HA THR A 27 5.355 -2.239 -10.258 1.00 1.02 H new ATOM 0 HB THR A 27 4.130 -1.414 -12.170 1.00 1.26 H new ATOM 0 HG1 THR A 27 1.795 -1.497 -12.134 1.00 2.88 H new ATOM 0 HG21 THR A 27 2.907 -3.476 -12.813 1.00 1.76 H new ATOM 0 HG22 THR A 27 4.455 -3.847 -12.018 1.00 1.76 H new ATOM 0 HG23 THR A 27 2.930 -4.009 -11.115 1.00 1.76 H new ATOM 397 N ARG A 28 5.372 0.384 -10.113 1.00 1.07 N ATOM 398 CA ARG A 28 5.421 1.803 -9.772 1.00 1.16 C ATOM 399 C ARG A 28 4.078 2.468 -10.089 1.00 0.93 C ATOM 400 O ARG A 28 3.593 3.282 -9.306 1.00 0.88 O ATOM 401 CB ARG A 28 6.580 2.515 -10.486 1.00 1.57 C ATOM 402 CG ARG A 28 6.737 3.941 -9.931 1.00 2.42 C ATOM 403 CD ARG A 28 7.879 4.712 -10.604 1.00 3.00 C ATOM 404 NE ARG A 28 8.065 6.037 -9.980 1.00 4.21 N ATOM 405 CZ ARG A 28 7.283 7.115 -10.166 1.00 4.93 C ATOM 406 NH1 ARG A 28 6.270 7.065 -11.038 1.00 4.82 N ATOM 407 NH2 ARG A 28 7.513 8.237 -9.474 1.00 6.49 N ATOM 0 H ARG A 28 6.116 0.067 -10.734 1.00 1.07 H new ATOM 0 HA ARG A 28 5.605 1.891 -8.701 1.00 1.16 H new ATOM 0 HB2 ARG A 28 7.505 1.956 -10.344 1.00 1.57 H new ATOM 0 HB3 ARG A 28 6.391 2.551 -11.559 1.00 1.57 H new ATOM 0 HG2 ARG A 28 5.804 4.486 -10.070 1.00 2.42 H new ATOM 0 HG3 ARG A 28 6.920 3.891 -8.858 1.00 2.42 H new ATOM 0 HD2 ARG A 28 8.803 4.138 -10.529 1.00 3.00 H new ATOM 0 HD3 ARG A 28 7.664 4.833 -11.666 1.00 3.00 H new ATOM 0 HE ARG A 28 8.860 6.145 -9.350 1.00 4.21 H new ATOM 0 HH11 ARG A 28 6.090 6.209 -11.562 1.00 4.82 H new ATOM 0 HH12 ARG A 28 5.677 7.883 -11.179 1.00 4.82 H new ATOM 0 HH21 ARG A 28 8.282 8.275 -8.805 1.00 6.49 H new ATOM 0 HH22 ARG A 28 6.919 9.054 -9.616 1.00 6.49 H new ATOM 421 N ARG A 29 3.466 2.095 -11.219 1.00 0.96 N ATOM 422 CA ARG A 29 2.193 2.662 -11.630 1.00 0.95 C ATOM 423 C ARG A 29 1.119 2.302 -10.611 1.00 0.91 C ATOM 424 O ARG A 29 0.443 3.201 -10.113 1.00 0.89 O ATOM 425 CB ARG A 29 1.820 2.189 -13.045 1.00 1.19 C ATOM 426 CG ARG A 29 0.415 2.666 -13.452 1.00 1.52 C ATOM 427 CD ARG A 29 0.066 2.269 -14.894 1.00 2.56 C ATOM 428 NE ARG A 29 0.775 3.086 -15.895 1.00 3.45 N ATOM 429 CZ ARG A 29 0.388 4.303 -16.319 1.00 3.90 C ATOM 430 NH1 ARG A 29 -0.652 4.913 -15.739 1.00 3.38 N ATOM 431 NH2 ARG A 29 1.043 4.903 -17.319 1.00 5.61 N ATOM 0 H ARG A 29 3.841 1.398 -11.863 1.00 0.96 H new ATOM 0 HA ARG A 29 2.276 3.748 -11.667 1.00 0.95 H new ATOM 0 HB2 ARG A 29 2.553 2.564 -13.759 1.00 1.19 H new ATOM 0 HB3 ARG A 29 1.862 1.101 -13.088 1.00 1.19 H new ATOM 0 HG2 ARG A 29 -0.323 2.242 -12.771 1.00 1.52 H new ATOM 0 HG3 ARG A 29 0.357 3.750 -13.350 1.00 1.52 H new ATOM 0 HD2 ARG A 29 0.313 1.218 -15.047 1.00 2.56 H new ATOM 0 HD3 ARG A 29 -1.009 2.369 -15.044 1.00 2.56 H new ATOM 0 HE ARG A 29 1.627 2.698 -16.299 1.00 3.45 H new ATOM 0 HH11 ARG A 29 -1.151 4.456 -14.976 1.00 3.38 H new ATOM 0 HH12 ARG A 29 -0.946 5.836 -16.060 1.00 3.38 H new ATOM 0 HH21 ARG A 29 1.836 4.438 -17.761 1.00 5.61 H new ATOM 0 HH22 ARG A 29 0.749 5.826 -17.640 1.00 5.61 H new ATOM 445 N ARG A 30 0.953 1.014 -10.288 1.00 0.92 N ATOM 446 CA ARG A 30 -0.066 0.622 -9.342 1.00 0.88 C ATOM 447 C ARG A 30 0.184 1.329 -8.008 1.00 0.77 C ATOM 448 O ARG A 30 -0.738 1.913 -7.455 1.00 0.76 O ATOM 449 CB ARG A 30 -0.104 -0.907 -9.227 1.00 0.98 C ATOM 450 CG ARG A 30 -1.209 -1.384 -8.281 1.00 1.29 C ATOM 451 CD ARG A 30 -2.635 -1.254 -8.835 1.00 1.65 C ATOM 452 NE ARG A 30 -3.587 -1.054 -7.724 1.00 1.23 N ATOM 453 CZ ARG A 30 -4.480 -0.051 -7.626 1.00 1.47 C ATOM 454 NH1 ARG A 30 -4.823 0.640 -8.719 1.00 2.52 N ATOM 455 NH2 ARG A 30 -5.016 0.260 -6.445 1.00 1.89 N ATOM 0 H ARG A 30 1.507 0.246 -10.667 1.00 0.92 H new ATOM 0 HA ARG A 30 -1.054 0.931 -9.684 1.00 0.88 H new ATOM 0 HB2 ARG A 30 -0.260 -1.341 -10.215 1.00 0.98 H new ATOM 0 HB3 ARG A 30 0.860 -1.268 -8.869 1.00 0.98 H new ATOM 0 HG2 ARG A 30 -1.026 -2.429 -8.030 1.00 1.29 H new ATOM 0 HG3 ARG A 30 -1.142 -0.817 -7.353 1.00 1.29 H new ATOM 0 HD2 ARG A 30 -2.690 -0.415 -9.529 1.00 1.65 H new ATOM 0 HD3 ARG A 30 -2.900 -2.150 -9.396 1.00 1.65 H new ATOM 0 HE ARG A 30 -3.566 -1.735 -6.965 1.00 1.23 H new ATOM 0 HH11 ARG A 30 -4.409 0.406 -9.621 1.00 2.52 H new ATOM 0 HH12 ARG A 30 -5.499 1.401 -8.650 1.00 2.52 H new ATOM 0 HH21 ARG A 30 -4.750 -0.263 -5.611 1.00 1.89 H new ATOM 0 HH22 ARG A 30 -5.692 1.021 -6.376 1.00 1.89 H new ATOM 469 N ARG A 31 1.424 1.324 -7.512 1.00 0.78 N ATOM 470 CA ARG A 31 1.805 1.945 -6.257 1.00 0.84 C ATOM 471 C ARG A 31 1.478 3.435 -6.259 1.00 0.75 C ATOM 472 O ARG A 31 1.042 3.985 -5.244 1.00 0.71 O ATOM 473 CB ARG A 31 3.291 1.664 -6.049 1.00 1.17 C ATOM 474 CG ARG A 31 3.591 1.481 -4.564 1.00 1.50 C ATOM 475 CD ARG A 31 4.274 2.713 -4.026 1.00 1.16 C ATOM 476 NE ARG A 31 3.608 3.978 -4.374 1.00 2.60 N ATOM 477 CZ ARG A 31 4.202 5.016 -4.980 1.00 3.36 C ATOM 478 NH1 ARG A 31 5.340 4.863 -5.658 1.00 3.62 N ATOM 479 NH2 ARG A 31 3.688 6.241 -4.896 1.00 4.75 N ATOM 0 H ARG A 31 2.205 0.875 -7.990 1.00 0.78 H new ATOM 0 HA ARG A 31 1.238 1.529 -5.424 1.00 0.84 H new ATOM 0 HB2 ARG A 31 3.579 0.768 -6.599 1.00 1.17 H new ATOM 0 HB3 ARG A 31 3.883 2.487 -6.448 1.00 1.17 H new ATOM 0 HG2 ARG A 31 2.666 1.298 -4.017 1.00 1.50 H new ATOM 0 HG3 ARG A 31 4.227 0.608 -4.417 1.00 1.50 H new ATOM 0 HD2 ARG A 31 4.335 2.635 -2.940 1.00 1.16 H new ATOM 0 HD3 ARG A 31 5.297 2.740 -4.401 1.00 1.16 H new ATOM 0 HE ARG A 31 2.621 4.072 -4.136 1.00 2.60 H new ATOM 0 HH11 ARG A 31 5.775 3.943 -5.723 1.00 3.62 H new ATOM 0 HH12 ARG A 31 5.775 5.666 -6.112 1.00 3.62 H new ATOM 0 HH21 ARG A 31 2.831 6.399 -4.365 1.00 4.75 H new ATOM 0 HH22 ARG A 31 4.151 7.021 -5.362 1.00 4.75 H new ATOM 493 N ILE A 32 1.739 4.118 -7.372 1.00 0.79 N ATOM 494 CA ILE A 32 1.334 5.503 -7.507 1.00 0.79 C ATOM 495 C ILE A 32 -0.180 5.605 -7.356 1.00 0.70 C ATOM 496 O ILE A 32 -0.665 6.377 -6.531 1.00 0.71 O ATOM 497 CB ILE A 32 1.875 6.098 -8.819 1.00 0.95 C ATOM 498 CG1 ILE A 32 3.312 6.602 -8.606 1.00 1.03 C ATOM 499 CG2 ILE A 32 0.976 7.210 -9.370 1.00 1.05 C ATOM 500 CD1 ILE A 32 3.388 7.903 -7.794 1.00 0.95 C ATOM 0 H ILE A 32 2.225 3.734 -8.182 1.00 0.79 H new ATOM 0 HA ILE A 32 1.770 6.108 -6.712 1.00 0.79 H new ATOM 0 HB ILE A 32 1.879 5.307 -9.569 1.00 0.95 H new ATOM 0 HG12 ILE A 32 3.888 5.830 -8.096 1.00 1.03 H new ATOM 0 HG13 ILE A 32 3.781 6.761 -9.577 1.00 1.03 H new ATOM 0 HG21 ILE A 32 1.402 7.597 -10.296 1.00 1.05 H new ATOM 0 HG22 ILE A 32 -0.019 6.810 -9.567 1.00 1.05 H new ATOM 0 HG23 ILE A 32 0.905 8.016 -8.639 1.00 1.05 H new ATOM 0 HD11 ILE A 32 4.430 8.201 -7.682 1.00 0.95 H new ATOM 0 HD12 ILE A 32 2.840 8.689 -8.314 1.00 0.95 H new ATOM 0 HD13 ILE A 32 2.948 7.744 -6.810 1.00 0.95 H new ATOM 512 N GLU A 33 -0.917 4.802 -8.123 1.00 0.67 N ATOM 513 CA GLU A 33 -2.358 4.740 -8.046 1.00 0.69 C ATOM 514 C GLU A 33 -2.845 4.558 -6.611 1.00 0.56 C ATOM 515 O GLU A 33 -3.678 5.334 -6.156 1.00 0.57 O ATOM 516 CB GLU A 33 -2.822 3.577 -8.932 1.00 0.76 C ATOM 517 CG GLU A 33 -3.667 4.038 -10.114 1.00 0.98 C ATOM 518 CD GLU A 33 -5.149 4.088 -9.762 1.00 2.34 C ATOM 519 OE1 GLU A 33 -5.627 3.078 -9.192 1.00 3.88 O ATOM 520 OE2 GLU A 33 -5.768 5.126 -10.071 1.00 2.95 O ATOM 0 H GLU A 33 -0.516 4.174 -8.819 1.00 0.67 H new ATOM 0 HA GLU A 33 -2.782 5.681 -8.395 1.00 0.69 H new ATOM 0 HB2 GLU A 33 -1.950 3.038 -9.302 1.00 0.76 H new ATOM 0 HB3 GLU A 33 -3.399 2.875 -8.330 1.00 0.76 H new ATOM 0 HG2 GLU A 33 -3.336 5.026 -10.435 1.00 0.98 H new ATOM 0 HG3 GLU A 33 -3.515 3.362 -10.955 1.00 0.98 H new ATOM 527 N ILE A 34 -2.337 3.559 -5.879 1.00 0.54 N ATOM 528 CA ILE A 34 -2.818 3.349 -4.528 1.00 0.50 C ATOM 529 C ILE A 34 -2.451 4.589 -3.702 1.00 0.45 C ATOM 530 O ILE A 34 -3.289 5.095 -2.959 1.00 0.44 O ATOM 531 CB ILE A 34 -2.388 1.991 -3.920 1.00 0.62 C ATOM 532 CG1 ILE A 34 -2.410 2.072 -2.395 1.00 0.74 C ATOM 533 CG2 ILE A 34 -0.982 1.512 -4.266 1.00 0.71 C ATOM 534 CD1 ILE A 34 -2.588 0.722 -1.698 1.00 1.22 C ATOM 0 H ILE A 34 -1.617 2.908 -6.194 1.00 0.54 H new ATOM 0 HA ILE A 34 -3.904 3.252 -4.526 1.00 0.50 H new ATOM 0 HB ILE A 34 -3.104 1.291 -4.351 1.00 0.62 H new ATOM 0 HG12 ILE A 34 -1.479 2.525 -2.053 1.00 0.74 H new ATOM 0 HG13 ILE A 34 -3.219 2.736 -2.089 1.00 0.74 H new ATOM 0 HG21 ILE A 34 -0.796 0.552 -3.784 1.00 0.71 H new ATOM 0 HG22 ILE A 34 -0.892 1.399 -5.346 1.00 0.71 H new ATOM 0 HG23 ILE A 34 -0.252 2.242 -3.915 1.00 0.71 H new ATOM 0 HD11 ILE A 34 -2.593 0.868 -0.618 1.00 1.22 H new ATOM 0 HD12 ILE A 34 -3.532 0.274 -2.008 1.00 1.22 H new ATOM 0 HD13 ILE A 34 -1.766 0.060 -1.971 1.00 1.22 H new ATOM 546 N ALA A 35 -1.240 5.146 -3.849 1.00 0.49 N ATOM 547 CA ALA A 35 -0.924 6.341 -3.081 1.00 0.54 C ATOM 548 C ALA A 35 -1.892 7.480 -3.386 1.00 0.54 C ATOM 549 O ALA A 35 -2.267 8.184 -2.455 1.00 0.56 O ATOM 550 CB ALA A 35 0.531 6.775 -3.282 1.00 0.69 C ATOM 0 H ALA A 35 -0.501 4.804 -4.463 1.00 0.49 H new ATOM 0 HA ALA A 35 -1.045 6.085 -2.028 1.00 0.54 H new ATOM 0 HB1 ALA A 35 0.728 7.670 -2.693 1.00 0.69 H new ATOM 0 HB2 ALA A 35 1.197 5.975 -2.960 1.00 0.69 H new ATOM 0 HB3 ALA A 35 0.704 6.989 -4.337 1.00 0.69 H new ATOM 556 N HIS A 36 -2.319 7.644 -4.643 1.00 0.60 N ATOM 557 CA HIS A 36 -3.337 8.625 -5.012 1.00 0.70 C ATOM 558 C HIS A 36 -4.662 8.302 -4.332 1.00 0.66 C ATOM 559 O HIS A 36 -5.230 9.160 -3.660 1.00 0.73 O ATOM 560 CB HIS A 36 -3.519 8.689 -6.537 1.00 0.84 C ATOM 561 CG HIS A 36 -2.324 9.216 -7.284 1.00 0.94 C ATOM 562 ND1 HIS A 36 -2.256 9.460 -8.636 1.00 1.03 N ATOM 563 CD2 HIS A 36 -1.155 9.652 -6.725 1.00 1.14 C ATOM 564 CE1 HIS A 36 -1.066 10.035 -8.881 1.00 1.14 C ATOM 565 NE2 HIS A 36 -0.356 10.173 -7.747 1.00 1.24 N ATOM 0 H HIS A 36 -1.967 7.099 -5.430 1.00 0.60 H new ATOM 0 HA HIS A 36 -2.999 9.603 -4.671 1.00 0.70 H new ATOM 0 HB2 HIS A 36 -3.751 7.690 -6.905 1.00 0.84 H new ATOM 0 HB3 HIS A 36 -4.380 9.319 -6.762 1.00 0.84 H new ATOM 0 HD2 HIS A 36 -0.895 9.603 -5.678 1.00 1.14 H new ATOM 0 HE1 HIS A 36 -0.725 10.345 -9.858 1.00 1.14 H new ATOM 0 HE2 HIS A 36 0.576 10.576 -7.652 1.00 1.24 H new ATOM 573 N ALA A 37 -5.141 7.068 -4.502 1.00 0.61 N ATOM 574 CA ALA A 37 -6.394 6.599 -3.931 1.00 0.67 C ATOM 575 C ALA A 37 -6.442 6.874 -2.431 1.00 0.66 C ATOM 576 O ALA A 37 -7.461 7.329 -1.916 1.00 0.86 O ATOM 577 CB ALA A 37 -6.573 5.105 -4.217 1.00 0.64 C ATOM 0 H ALA A 37 -4.656 6.358 -5.051 1.00 0.61 H new ATOM 0 HA ALA A 37 -7.216 7.144 -4.396 1.00 0.67 H new ATOM 0 HB1 ALA A 37 -7.514 4.762 -3.786 1.00 0.64 H new ATOM 0 HB2 ALA A 37 -6.586 4.940 -5.294 1.00 0.64 H new ATOM 0 HB3 ALA A 37 -5.747 4.548 -3.775 1.00 0.64 H new ATOM 583 N LEU A 38 -5.336 6.623 -1.723 1.00 0.52 N ATOM 584 CA LEU A 38 -5.311 6.848 -0.288 1.00 0.54 C ATOM 585 C LEU A 38 -5.076 8.319 0.007 1.00 0.53 C ATOM 586 O LEU A 38 -5.581 8.857 0.989 1.00 0.58 O ATOM 587 CB LEU A 38 -4.279 5.946 0.360 1.00 0.55 C ATOM 588 CG LEU A 38 -4.526 4.458 0.071 1.00 0.89 C ATOM 589 CD1 LEU A 38 -3.773 3.545 1.036 1.00 1.31 C ATOM 590 CD2 LEU A 38 -5.994 4.031 0.087 1.00 1.86 C ATOM 0 H LEU A 38 -4.464 6.270 -2.118 1.00 0.52 H new ATOM 0 HA LEU A 38 -6.278 6.589 0.144 1.00 0.54 H new ATOM 0 HB2 LEU A 38 -3.287 6.221 0.003 1.00 0.55 H new ATOM 0 HB3 LEU A 38 -4.286 6.108 1.438 1.00 0.55 H new ATOM 0 HG LEU A 38 -4.151 4.346 -0.946 1.00 0.89 H new ATOM 0 HD11 LEU A 38 -3.981 2.504 0.789 1.00 1.31 H new ATOM 0 HD12 LEU A 38 -2.702 3.731 0.952 1.00 1.31 H new ATOM 0 HD13 LEU A 38 -4.097 3.748 2.057 1.00 1.31 H new ATOM 0 HD21 LEU A 38 -6.065 2.965 -0.128 1.00 1.86 H new ATOM 0 HD22 LEU A 38 -6.421 4.233 1.069 1.00 1.86 H new ATOM 0 HD23 LEU A 38 -6.544 4.591 -0.669 1.00 1.86 H new ATOM 602 N SER A 39 -4.273 8.949 -0.840 1.00 0.54 N ATOM 603 CA SER A 39 -3.575 10.190 -0.619 1.00 0.58 C ATOM 604 C SER A 39 -2.585 10.073 0.534 1.00 0.57 C ATOM 605 O SER A 39 -2.670 10.760 1.548 1.00 0.70 O ATOM 606 CB SER A 39 -4.474 11.423 -0.711 1.00 0.72 C ATOM 607 OG SER A 39 -5.399 11.520 0.354 1.00 1.41 O ATOM 0 H SER A 39 -4.084 8.569 -1.768 1.00 0.54 H new ATOM 0 HA SER A 39 -2.917 10.395 -1.464 1.00 0.58 H new ATOM 0 HB2 SER A 39 -3.852 12.318 -0.726 1.00 0.72 H new ATOM 0 HB3 SER A 39 -5.018 11.398 -1.655 1.00 0.72 H new ATOM 0 HG SER A 39 -5.535 10.634 0.751 1.00 1.41 H new ATOM 613 N LEU A 40 -1.614 9.177 0.331 1.00 0.58 N ATOM 614 CA LEU A 40 -0.435 9.044 1.168 1.00 0.61 C ATOM 615 C LEU A 40 0.807 9.520 0.430 1.00 0.55 C ATOM 616 O LEU A 40 0.801 9.742 -0.778 1.00 0.84 O ATOM 617 CB LEU A 40 -0.277 7.586 1.594 1.00 0.65 C ATOM 618 CG LEU A 40 -1.070 7.341 2.877 1.00 0.92 C ATOM 619 CD1 LEU A 40 -1.307 5.843 2.996 1.00 1.25 C ATOM 620 CD2 LEU A 40 -0.345 7.836 4.136 1.00 1.03 C ATOM 0 H LEU A 40 -1.634 8.511 -0.441 1.00 0.58 H new ATOM 0 HA LEU A 40 -0.557 9.667 2.054 1.00 0.61 H new ATOM 0 HB2 LEU A 40 -0.631 6.925 0.803 1.00 0.65 H new ATOM 0 HB3 LEU A 40 0.776 7.355 1.755 1.00 0.65 H new ATOM 0 HG LEU A 40 -2.003 7.901 2.811 1.00 0.92 H new ATOM 0 HD11 LEU A 40 -1.872 5.635 3.904 1.00 1.25 H new ATOM 0 HD12 LEU A 40 -1.870 5.494 2.130 1.00 1.25 H new ATOM 0 HD13 LEU A 40 -0.349 5.325 3.039 1.00 1.25 H new ATOM 0 HD21 LEU A 40 -0.959 7.633 5.013 1.00 1.03 H new ATOM 0 HD22 LEU A 40 0.609 7.318 4.234 1.00 1.03 H new ATOM 0 HD23 LEU A 40 -0.169 8.909 4.056 1.00 1.03 H new ATOM 632 N THR A 41 1.903 9.643 1.175 1.00 0.62 N ATOM 633 CA THR A 41 3.068 10.416 0.786 1.00 0.81 C ATOM 634 C THR A 41 4.015 9.647 -0.135 1.00 0.81 C ATOM 635 O THR A 41 5.198 9.981 -0.176 1.00 1.09 O ATOM 636 CB THR A 41 3.793 10.845 2.075 1.00 1.17 C ATOM 637 OG1 THR A 41 4.325 9.701 2.728 1.00 2.79 O ATOM 638 CG2 THR A 41 2.871 11.590 3.048 1.00 1.84 C ATOM 0 H THR A 41 2.003 9.196 2.086 1.00 0.62 H new ATOM 0 HA THR A 41 2.739 11.282 0.211 1.00 0.81 H new ATOM 0 HB THR A 41 4.590 11.528 1.781 1.00 1.17 H new ATOM 0 HG1 THR A 41 5.226 9.902 3.057 1.00 2.79 H new ATOM 0 HG21 THR A 41 3.432 11.869 3.940 1.00 1.84 H new ATOM 0 HG22 THR A 41 2.484 12.488 2.567 1.00 1.84 H new ATOM 0 HG23 THR A 41 2.041 10.943 3.330 1.00 1.84 H new ATOM 646 N GLU A 42 3.538 8.580 -0.788 1.00 0.72 N ATOM 647 CA GLU A 42 4.343 7.573 -1.473 1.00 0.83 C ATOM 648 C GLU A 42 5.172 6.790 -0.458 1.00 1.02 C ATOM 649 O GLU A 42 4.966 5.588 -0.294 1.00 1.09 O ATOM 650 CB GLU A 42 5.206 8.124 -2.632 1.00 1.07 C ATOM 651 CG GLU A 42 6.242 7.059 -3.050 1.00 1.99 C ATOM 652 CD GLU A 42 6.809 7.214 -4.450 1.00 2.04 C ATOM 653 OE1 GLU A 42 5.995 7.372 -5.391 1.00 2.92 O ATOM 654 OE2 GLU A 42 8.025 6.958 -4.581 1.00 2.96 O ATOM 0 H GLU A 42 2.538 8.391 -0.853 1.00 0.72 H new ATOM 0 HA GLU A 42 3.644 6.895 -1.962 1.00 0.83 H new ATOM 0 HB2 GLU A 42 4.573 8.384 -3.480 1.00 1.07 H new ATOM 0 HB3 GLU A 42 5.712 9.038 -2.321 1.00 1.07 H new ATOM 0 HG2 GLU A 42 7.067 7.081 -2.338 1.00 1.99 H new ATOM 0 HG3 GLU A 42 5.779 6.076 -2.971 1.00 1.99 H new ATOM 661 N ARG A 43 6.098 7.480 0.215 1.00 1.14 N ATOM 662 CA ARG A 43 6.994 6.930 1.217 1.00 1.33 C ATOM 663 C ARG A 43 6.202 6.014 2.140 1.00 1.18 C ATOM 664 O ARG A 43 6.620 4.888 2.354 1.00 1.16 O ATOM 665 CB ARG A 43 7.729 8.051 1.967 1.00 1.56 C ATOM 666 CG ARG A 43 8.224 7.641 3.364 1.00 2.80 C ATOM 667 CD ARG A 43 9.084 8.750 3.983 1.00 3.34 C ATOM 668 NE ARG A 43 9.415 8.448 5.388 1.00 4.88 N ATOM 669 CZ ARG A 43 10.242 9.174 6.160 1.00 5.91 C ATOM 670 NH1 ARG A 43 10.891 10.224 5.643 1.00 5.73 N ATOM 671 NH2 ARG A 43 10.409 8.851 7.446 1.00 7.51 N ATOM 0 H ARG A 43 6.244 8.478 0.064 1.00 1.14 H new ATOM 0 HA ARG A 43 7.771 6.332 0.740 1.00 1.33 H new ATOM 0 HB2 ARG A 43 8.581 8.376 1.371 1.00 1.56 H new ATOM 0 HB3 ARG A 43 7.063 8.908 2.065 1.00 1.56 H new ATOM 0 HG2 ARG A 43 7.371 7.432 4.010 1.00 2.80 H new ATOM 0 HG3 ARG A 43 8.804 6.721 3.294 1.00 2.80 H new ATOM 0 HD2 ARG A 43 10.002 8.866 3.407 1.00 3.34 H new ATOM 0 HD3 ARG A 43 8.552 9.700 3.928 1.00 3.34 H new ATOM 0 HE ARG A 43 8.983 7.624 5.806 1.00 4.88 H new ATOM 0 HH11 ARG A 43 10.758 10.474 4.663 1.00 5.73 H new ATOM 0 HH12 ARG A 43 11.518 10.775 6.229 1.00 5.73 H new ATOM 0 HH21 ARG A 43 9.909 8.054 7.841 1.00 7.51 H new ATOM 0 HH22 ARG A 43 11.036 9.401 8.033 1.00 7.51 H new ATOM 685 N GLN A 44 5.051 6.469 2.640 1.00 1.10 N ATOM 686 CA GLN A 44 4.173 5.673 3.486 1.00 0.99 C ATOM 687 C GLN A 44 3.802 4.331 2.843 1.00 0.74 C ATOM 688 O GLN A 44 3.880 3.304 3.508 1.00 0.61 O ATOM 689 CB GLN A 44 2.924 6.499 3.851 1.00 1.03 C ATOM 690 CG GLN A 44 2.865 6.925 5.330 1.00 1.42 C ATOM 691 CD GLN A 44 4.194 7.413 5.876 1.00 0.95 C ATOM 692 OE1 GLN A 44 4.644 6.970 6.926 1.00 2.35 O ATOM 693 NE2 GLN A 44 4.865 8.311 5.168 1.00 2.17 N ATOM 0 H GLN A 44 4.703 7.411 2.464 1.00 1.10 H new ATOM 0 HA GLN A 44 4.711 5.424 4.401 1.00 0.99 H new ATOM 0 HB2 GLN A 44 2.895 7.391 3.225 1.00 1.03 H new ATOM 0 HB3 GLN A 44 2.034 5.916 3.616 1.00 1.03 H new ATOM 0 HG2 GLN A 44 2.123 7.716 5.442 1.00 1.42 H new ATOM 0 HG3 GLN A 44 2.524 6.081 5.929 1.00 1.42 H new ATOM 0 HE21 GLN A 44 4.474 8.668 4.296 1.00 2.17 H new ATOM 0 HE22 GLN A 44 5.772 8.644 5.495 1.00 2.17 H new ATOM 702 N ILE A 45 3.396 4.313 1.573 1.00 0.71 N ATOM 703 CA ILE A 45 2.975 3.085 0.901 1.00 0.55 C ATOM 704 C ILE A 45 4.183 2.188 0.684 1.00 0.57 C ATOM 705 O ILE A 45 4.124 0.985 0.914 1.00 0.46 O ATOM 706 CB ILE A 45 2.319 3.401 -0.452 1.00 0.56 C ATOM 707 CG1 ILE A 45 1.157 4.382 -0.296 1.00 0.66 C ATOM 708 CG2 ILE A 45 1.854 2.129 -1.181 1.00 0.57 C ATOM 709 CD1 ILE A 45 -0.058 3.844 0.446 1.00 2.03 C ATOM 0 H ILE A 45 3.350 5.145 0.985 1.00 0.71 H new ATOM 0 HA ILE A 45 2.244 2.577 1.530 1.00 0.55 H new ATOM 0 HB ILE A 45 3.086 3.873 -1.066 1.00 0.56 H new ATOM 0 HG12 ILE A 45 1.519 5.267 0.228 1.00 0.66 H new ATOM 0 HG13 ILE A 45 0.842 4.706 -1.288 1.00 0.66 H new ATOM 0 HG21 ILE A 45 1.397 2.401 -2.132 1.00 0.57 H new ATOM 0 HG22 ILE A 45 2.711 1.480 -1.363 1.00 0.57 H new ATOM 0 HG23 ILE A 45 1.125 1.603 -0.565 1.00 0.57 H new ATOM 0 HD11 ILE A 45 -0.823 4.618 0.501 1.00 2.03 H new ATOM 0 HD12 ILE A 45 -0.455 2.979 -0.085 1.00 2.03 H new ATOM 0 HD13 ILE A 45 0.233 3.549 1.454 1.00 2.03 H new ATOM 721 N LYS A 46 5.278 2.782 0.215 1.00 0.80 N ATOM 722 CA LYS A 46 6.521 2.081 -0.055 1.00 0.91 C ATOM 723 C LYS A 46 7.000 1.400 1.235 1.00 0.77 C ATOM 724 O LYS A 46 7.277 0.204 1.254 1.00 0.82 O ATOM 725 CB LYS A 46 7.494 3.112 -0.657 1.00 1.28 C ATOM 726 CG LYS A 46 8.653 2.516 -1.468 1.00 1.62 C ATOM 727 CD LYS A 46 9.088 3.465 -2.603 1.00 3.16 C ATOM 728 CE LYS A 46 9.572 4.837 -2.099 1.00 4.61 C ATOM 729 NZ LYS A 46 9.906 5.762 -3.207 1.00 6.21 N ATOM 0 H LYS A 46 5.322 3.780 0.010 1.00 0.80 H new ATOM 0 HA LYS A 46 6.421 1.273 -0.780 1.00 0.91 H new ATOM 0 HB2 LYS A 46 6.931 3.788 -1.300 1.00 1.28 H new ATOM 0 HB3 LYS A 46 7.908 3.713 0.152 1.00 1.28 H new ATOM 0 HG2 LYS A 46 9.499 2.322 -0.809 1.00 1.62 H new ATOM 0 HG3 LYS A 46 8.350 1.557 -1.889 1.00 1.62 H new ATOM 0 HD2 LYS A 46 9.887 2.993 -3.175 1.00 3.16 H new ATOM 0 HD3 LYS A 46 8.251 3.611 -3.286 1.00 3.16 H new ATOM 0 HE2 LYS A 46 8.798 5.286 -1.476 1.00 4.61 H new ATOM 0 HE3 LYS A 46 10.450 4.700 -1.467 1.00 4.61 H new ATOM 0 HZ1 LYS A 46 10.568 6.488 -2.866 1.00 6.21 H new ATOM 0 HZ2 LYS A 46 10.347 5.229 -3.983 1.00 6.21 H new ATOM 0 HZ3 LYS A 46 9.038 6.220 -3.551 1.00 6.21 H new ATOM 743 N ILE A 47 7.012 2.159 2.332 1.00 0.69 N ATOM 744 CA ILE A 47 7.320 1.704 3.680 1.00 0.62 C ATOM 745 C ILE A 47 6.336 0.591 4.051 1.00 0.46 C ATOM 746 O ILE A 47 6.750 -0.483 4.483 1.00 0.47 O ATOM 747 CB ILE A 47 7.268 2.919 4.630 1.00 0.73 C ATOM 748 CG1 ILE A 47 8.600 3.694 4.604 1.00 1.04 C ATOM 749 CG2 ILE A 47 6.881 2.638 6.083 1.00 0.67 C ATOM 750 CD1 ILE A 47 9.773 3.015 5.322 1.00 2.12 C ATOM 0 H ILE A 47 6.796 3.155 2.298 1.00 0.69 H new ATOM 0 HA ILE A 47 8.322 1.283 3.757 1.00 0.62 H new ATOM 0 HB ILE A 47 6.449 3.514 4.227 1.00 0.73 H new ATOM 0 HG12 ILE A 47 8.882 3.863 3.565 1.00 1.04 H new ATOM 0 HG13 ILE A 47 8.439 4.674 5.054 1.00 1.04 H new ATOM 0 HG21 ILE A 47 6.881 3.571 6.646 1.00 0.67 H new ATOM 0 HG22 ILE A 47 5.886 2.194 6.115 1.00 0.67 H new ATOM 0 HG23 ILE A 47 7.600 1.948 6.524 1.00 0.67 H new ATOM 0 HD11 ILE A 47 10.660 3.643 5.244 1.00 2.12 H new ATOM 0 HD12 ILE A 47 9.522 2.871 6.373 1.00 2.12 H new ATOM 0 HD13 ILE A 47 9.971 2.048 4.860 1.00 2.12 H new ATOM 762 N TRP A 48 5.034 0.811 3.847 1.00 0.39 N ATOM 763 CA TRP A 48 4.022 -0.179 4.181 1.00 0.38 C ATOM 764 C TRP A 48 4.266 -1.493 3.439 1.00 0.46 C ATOM 765 O TRP A 48 4.193 -2.553 4.047 1.00 0.51 O ATOM 766 CB TRP A 48 2.600 0.365 3.988 1.00 0.36 C ATOM 767 CG TRP A 48 1.565 -0.448 4.716 1.00 0.33 C ATOM 768 CD1 TRP A 48 1.110 -0.177 5.961 1.00 0.36 C ATOM 769 CD2 TRP A 48 0.882 -1.678 4.313 1.00 0.30 C ATOM 770 NE1 TRP A 48 0.221 -1.150 6.360 1.00 0.40 N ATOM 771 CE2 TRP A 48 0.042 -2.105 5.387 1.00 0.35 C ATOM 772 CE3 TRP A 48 0.880 -2.482 3.153 1.00 0.31 C ATOM 773 CZ2 TRP A 48 -0.747 -3.263 5.312 1.00 0.38 C ATOM 774 CZ3 TRP A 48 -0.037 -3.540 3.010 1.00 0.30 C ATOM 775 CH2 TRP A 48 -0.872 -3.903 4.076 1.00 0.28 C ATOM 0 H TRP A 48 4.661 1.673 3.450 1.00 0.39 H new ATOM 0 HA TRP A 48 4.112 -0.401 5.244 1.00 0.38 H new ATOM 0 HB2 TRP A 48 2.559 1.396 4.339 1.00 0.36 H new ATOM 0 HB3 TRP A 48 2.362 0.380 2.924 1.00 0.36 H new ATOM 0 HD1 TRP A 48 1.401 0.677 6.555 1.00 0.36 H new ATOM 0 HE1 TRP A 48 -0.247 -1.161 7.266 1.00 0.40 H new ATOM 0 HE3 TRP A 48 1.591 -2.283 2.365 1.00 0.31 H new ATOM 0 HZ2 TRP A 48 -1.246 -3.650 6.188 1.00 0.38 H new ATOM 0 HZ3 TRP A 48 -0.098 -4.075 2.074 1.00 0.30 H new ATOM 0 HH2 TRP A 48 -1.612 -4.678 3.942 1.00 0.28 H new ATOM 786 N PHE A 49 4.604 -1.441 2.150 1.00 0.58 N ATOM 787 CA PHE A 49 4.945 -2.622 1.365 1.00 0.80 C ATOM 788 C PHE A 49 6.343 -3.163 1.687 1.00 1.16 C ATOM 789 O PHE A 49 6.645 -4.293 1.294 1.00 1.78 O ATOM 790 CB PHE A 49 4.744 -2.365 -0.138 1.00 0.71 C ATOM 791 CG PHE A 49 3.375 -2.804 -0.629 1.00 0.55 C ATOM 792 CD1 PHE A 49 2.230 -2.088 -0.235 1.00 0.55 C ATOM 793 CD2 PHE A 49 3.228 -4.013 -1.340 1.00 0.87 C ATOM 794 CE1 PHE A 49 0.949 -2.613 -0.482 1.00 0.77 C ATOM 795 CE2 PHE A 49 1.945 -4.522 -1.612 1.00 0.90 C ATOM 796 CZ PHE A 49 0.805 -3.831 -1.167 1.00 0.80 C ATOM 0 H PHE A 49 4.648 -0.571 1.620 1.00 0.58 H new ATOM 0 HA PHE A 49 4.252 -3.412 1.655 1.00 0.80 H new ATOM 0 HB2 PHE A 49 4.875 -1.302 -0.342 1.00 0.71 H new ATOM 0 HB3 PHE A 49 5.514 -2.894 -0.699 1.00 0.71 H new ATOM 0 HD1 PHE A 49 2.335 -1.133 0.258 1.00 0.55 H new ATOM 0 HD2 PHE A 49 4.103 -4.550 -1.677 1.00 0.87 H new ATOM 0 HE1 PHE A 49 0.074 -2.078 -0.144 1.00 0.77 H new ATOM 0 HE2 PHE A 49 1.836 -5.444 -2.163 1.00 0.90 H new ATOM 0 HZ PHE A 49 -0.179 -4.235 -1.351 1.00 0.80 H new ATOM 806 N GLN A 50 7.192 -2.401 2.384 1.00 0.93 N ATOM 807 CA GLN A 50 8.424 -2.918 2.973 1.00 1.12 C ATOM 808 C GLN A 50 8.076 -3.764 4.202 1.00 0.98 C ATOM 809 O GLN A 50 8.493 -4.916 4.299 1.00 1.29 O ATOM 810 CB GLN A 50 9.368 -1.751 3.320 1.00 1.19 C ATOM 811 CG GLN A 50 10.856 -2.133 3.312 1.00 1.58 C ATOM 812 CD GLN A 50 11.293 -2.972 4.511 1.00 2.22 C ATOM 813 OE1 GLN A 50 10.637 -2.998 5.546 1.00 3.58 O ATOM 814 NE2 GLN A 50 12.427 -3.656 4.388 1.00 2.91 N ATOM 0 H GLN A 50 7.041 -1.407 2.554 1.00 0.93 H new ATOM 0 HA GLN A 50 8.947 -3.556 2.261 1.00 1.12 H new ATOM 0 HB2 GLN A 50 9.207 -0.942 2.608 1.00 1.19 H new ATOM 0 HB3 GLN A 50 9.107 -1.366 4.306 1.00 1.19 H new ATOM 0 HG2 GLN A 50 11.073 -2.685 2.398 1.00 1.58 H new ATOM 0 HG3 GLN A 50 11.453 -1.222 3.283 1.00 1.58 H new ATOM 0 HE21 GLN A 50 12.954 -3.617 3.516 1.00 2.91 H new ATOM 0 HE22 GLN A 50 12.770 -4.219 5.166 1.00 2.91 H new ATOM 823 N ASN A 51 7.315 -3.183 5.136 1.00 0.63 N ATOM 824 CA ASN A 51 6.952 -3.828 6.394 1.00 0.65 C ATOM 825 C ASN A 51 6.022 -5.017 6.187 1.00 0.85 C ATOM 826 O ASN A 51 6.209 -6.088 6.767 1.00 1.06 O ATOM 827 CB ASN A 51 6.293 -2.846 7.379 1.00 0.64 C ATOM 828 CG ASN A 51 7.002 -1.506 7.540 1.00 0.70 C ATOM 829 OD1 ASN A 51 8.208 -1.462 7.748 1.00 2.20 O ATOM 830 ND2 ASN A 51 6.253 -0.407 7.529 1.00 1.86 N ATOM 0 H ASN A 51 6.932 -2.243 5.035 1.00 0.63 H new ATOM 0 HA ASN A 51 7.890 -4.184 6.819 1.00 0.65 H new ATOM 0 HB2 ASN A 51 5.271 -2.660 7.050 1.00 0.64 H new ATOM 0 HB3 ASN A 51 6.231 -3.325 8.356 1.00 0.64 H new ATOM 0 HD21 ASN A 51 6.681 0.504 7.697 1.00 1.86 H new ATOM 0 HD22 ASN A 51 5.251 -0.475 7.353 1.00 1.86 H new ATOM 837 N ARG A 52 4.970 -4.812 5.399 1.00 0.79 N ATOM 838 CA ARG A 52 4.094 -5.887 4.991 1.00 1.07 C ATOM 839 C ARG A 52 4.899 -6.835 4.113 1.00 1.63 C ATOM 840 O ARG A 52 5.990 -6.512 3.648 1.00 3.58 O ATOM 841 CB ARG A 52 2.854 -5.330 4.270 1.00 0.77 C ATOM 842 CG ARG A 52 1.691 -6.330 4.194 1.00 0.86 C ATOM 843 CD ARG A 52 1.032 -6.496 5.570 1.00 0.77 C ATOM 844 NE ARG A 52 0.313 -7.765 5.709 1.00 1.10 N ATOM 845 CZ ARG A 52 -0.920 -8.011 5.251 1.00 1.69 C ATOM 846 NH1 ARG A 52 -1.442 -7.288 4.265 1.00 3.06 N ATOM 847 NH2 ARG A 52 -1.652 -8.970 5.804 1.00 2.18 N ATOM 0 H ARG A 52 4.708 -3.897 5.031 1.00 0.79 H new ATOM 0 HA ARG A 52 3.721 -6.435 5.856 1.00 1.07 H new ATOM 0 HB2 ARG A 52 2.517 -4.431 4.785 1.00 0.77 H new ATOM 0 HB3 ARG A 52 3.134 -5.032 3.259 1.00 0.77 H new ATOM 0 HG2 ARG A 52 0.953 -5.984 3.471 1.00 0.86 H new ATOM 0 HG3 ARG A 52 2.056 -7.294 3.841 1.00 0.86 H new ATOM 0 HD2 ARG A 52 1.797 -6.431 6.344 1.00 0.77 H new ATOM 0 HD3 ARG A 52 0.339 -5.671 5.737 1.00 0.77 H new ATOM 0 HE ARG A 52 0.792 -8.523 6.195 1.00 1.10 H new ATOM 0 HH11 ARG A 52 -0.901 -6.532 3.845 1.00 3.06 H new ATOM 0 HH12 ARG A 52 -2.383 -7.489 3.928 1.00 3.06 H new ATOM 0 HH21 ARG A 52 -1.275 -9.518 6.577 1.00 2.18 H new ATOM 0 HH22 ARG A 52 -2.592 -9.159 5.456 1.00 2.18 H new ATOM 861 N ARG A 53 4.389 -8.046 3.922 1.00 1.23 N ATOM 862 CA ARG A 53 5.056 -9.212 3.379 1.00 1.23 C ATOM 863 C ARG A 53 6.166 -9.728 4.314 1.00 1.25 C ATOM 864 O ARG A 53 6.378 -10.934 4.421 1.00 1.39 O ATOM 865 CB ARG A 53 5.594 -8.825 2.006 1.00 1.49 C ATOM 866 CG ARG A 53 5.462 -9.875 0.901 1.00 1.72 C ATOM 867 CD ARG A 53 5.807 -9.281 -0.481 1.00 2.13 C ATOM 868 NE ARG A 53 6.969 -8.368 -0.423 1.00 1.84 N ATOM 869 CZ ARG A 53 6.913 -7.064 -0.085 1.00 2.38 C ATOM 870 NH1 ARG A 53 5.774 -6.373 -0.168 1.00 2.47 N ATOM 871 NH2 ARG A 53 7.988 -6.440 0.402 1.00 4.02 N ATOM 0 H ARG A 53 3.419 -8.249 4.164 1.00 1.23 H new ATOM 0 HA ARG A 53 4.354 -10.041 3.286 1.00 1.23 H new ATOM 0 HB2 ARG A 53 5.080 -7.921 1.681 1.00 1.49 H new ATOM 0 HB3 ARG A 53 6.649 -8.572 2.112 1.00 1.49 H new ATOM 0 HG2 ARG A 53 6.123 -10.715 1.114 1.00 1.72 H new ATOM 0 HG3 ARG A 53 4.445 -10.266 0.887 1.00 1.72 H new ATOM 0 HD2 ARG A 53 6.018 -10.090 -1.180 1.00 2.13 H new ATOM 0 HD3 ARG A 53 4.943 -8.742 -0.869 1.00 2.13 H new ATOM 0 HE ARG A 53 7.883 -8.755 -0.657 1.00 1.84 H new ATOM 0 HH11 ARG A 53 4.922 -6.831 -0.493 1.00 2.47 H new ATOM 0 HH12 ARG A 53 5.755 -5.387 0.093 1.00 2.47 H new ATOM 0 HH21 ARG A 53 8.863 -6.950 0.522 1.00 4.02 H new ATOM 0 HH22 ARG A 53 7.934 -5.453 0.654 1.00 4.02 H new ATOM 885 N MET A 54 6.812 -8.835 5.064 1.00 1.24 N ATOM 886 CA MET A 54 7.747 -9.187 6.120 1.00 1.29 C ATOM 887 C MET A 54 6.985 -9.595 7.361 1.00 1.09 C ATOM 888 O MET A 54 7.252 -10.676 7.888 1.00 1.21 O ATOM 889 CB MET A 54 8.695 -8.012 6.421 1.00 1.55 C ATOM 890 CG MET A 54 10.051 -8.485 6.954 1.00 1.68 C ATOM 891 SD MET A 54 11.006 -7.232 7.849 1.00 2.06 S ATOM 892 CE MET A 54 11.167 -5.946 6.595 1.00 2.91 C ATOM 0 H MET A 54 6.694 -7.828 4.948 1.00 1.24 H new ATOM 0 HA MET A 54 8.355 -10.029 5.788 1.00 1.29 H new ATOM 0 HB2 MET A 54 8.847 -7.428 5.513 1.00 1.55 H new ATOM 0 HB3 MET A 54 8.230 -7.350 7.152 1.00 1.55 H new ATOM 0 HG2 MET A 54 9.887 -9.335 7.616 1.00 1.68 H new ATOM 0 HG3 MET A 54 10.648 -8.844 6.116 1.00 1.68 H new ATOM 0 HE1 MET A 54 11.793 -5.140 6.978 1.00 2.91 H new ATOM 0 HE2 MET A 54 11.625 -6.366 5.699 1.00 2.91 H new ATOM 0 HE3 MET A 54 10.181 -5.553 6.348 1.00 2.91 H new ATOM 902 N LYS A 55 6.064 -8.746 7.823 1.00 0.99 N ATOM 903 CA LYS A 55 5.231 -9.099 8.961 1.00 1.02 C ATOM 904 C LYS A 55 4.191 -10.144 8.557 1.00 0.96 C ATOM 905 O LYS A 55 3.898 -11.037 9.344 1.00 1.21 O ATOM 906 CB LYS A 55 4.586 -7.832 9.535 1.00 1.16 C ATOM 907 CG LYS A 55 5.654 -6.934 10.177 1.00 2.96 C ATOM 908 CD LYS A 55 5.021 -5.646 10.721 1.00 3.78 C ATOM 909 CE LYS A 55 5.960 -4.883 11.669 1.00 5.60 C ATOM 910 NZ LYS A 55 7.239 -4.494 11.036 1.00 7.46 N ATOM 0 H LYS A 55 5.882 -7.823 7.429 1.00 0.99 H new ATOM 0 HA LYS A 55 5.845 -9.547 9.743 1.00 1.02 H new ATOM 0 HB2 LYS A 55 4.071 -7.287 8.744 1.00 1.16 H new ATOM 0 HB3 LYS A 55 3.835 -8.102 10.277 1.00 1.16 H new ATOM 0 HG2 LYS A 55 6.150 -7.471 10.985 1.00 2.96 H new ATOM 0 HG3 LYS A 55 6.419 -6.687 9.441 1.00 2.96 H new ATOM 0 HD2 LYS A 55 4.748 -4.999 9.887 1.00 3.78 H new ATOM 0 HD3 LYS A 55 4.100 -5.893 11.248 1.00 3.78 H new ATOM 0 HE2 LYS A 55 5.453 -3.987 12.028 1.00 5.60 H new ATOM 0 HE3 LYS A 55 6.168 -5.503 12.541 1.00 5.60 H new ATOM 0 HZ1 LYS A 55 7.554 -3.581 11.422 1.00 7.46 H new ATOM 0 HZ2 LYS A 55 7.958 -5.219 11.232 1.00 7.46 H new ATOM 0 HZ3 LYS A 55 7.105 -4.407 10.008 1.00 7.46 H new ATOM 924 N TRP A 56 3.812 -10.167 7.276 1.00 0.82 N ATOM 925 CA TRP A 56 2.936 -11.175 6.687 1.00 0.87 C ATOM 926 C TRP A 56 3.376 -12.572 7.082 1.00 1.03 C ATOM 927 O TRP A 56 2.624 -13.335 7.689 1.00 1.31 O ATOM 928 CB TRP A 56 2.951 -11.024 5.183 1.00 0.73 C ATOM 929 CG TRP A 56 2.242 -12.059 4.386 1.00 0.88 C ATOM 930 CD1 TRP A 56 0.920 -12.288 4.429 1.00 1.12 C ATOM 931 CD2 TRP A 56 2.779 -12.991 3.406 1.00 1.15 C ATOM 932 NE1 TRP A 56 0.599 -13.341 3.599 1.00 1.40 N ATOM 933 CE2 TRP A 56 1.707 -13.792 2.913 1.00 1.45 C ATOM 934 CE3 TRP A 56 4.064 -13.232 2.881 1.00 1.38 C ATOM 935 CZ2 TRP A 56 1.901 -14.784 1.942 1.00 1.86 C ATOM 936 CZ3 TRP A 56 4.273 -14.239 1.923 1.00 1.82 C ATOM 937 CH2 TRP A 56 3.191 -14.990 1.429 1.00 2.02 C ATOM 0 H TRP A 56 4.117 -9.463 6.604 1.00 0.82 H new ATOM 0 HA TRP A 56 1.922 -11.028 7.060 1.00 0.87 H new ATOM 0 HB2 TRP A 56 2.518 -10.054 4.937 1.00 0.73 H new ATOM 0 HB3 TRP A 56 3.991 -11.001 4.857 1.00 0.73 H new ATOM 0 HD1 TRP A 56 0.213 -11.730 5.025 1.00 1.12 H new ATOM 0 HE1 TRP A 56 -0.337 -13.735 3.505 1.00 1.40 H new ATOM 0 HE3 TRP A 56 4.899 -12.636 3.219 1.00 1.38 H new ATOM 0 HZ2 TRP A 56 1.071 -15.381 1.594 1.00 1.86 H new ATOM 0 HZ3 TRP A 56 5.272 -14.438 1.563 1.00 1.82 H new ATOM 0 HH2 TRP A 56 3.353 -15.725 0.655 1.00 2.02 H new