USER MOD reduce.3.24.130724 H: found=0, std=0, add=412, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 412 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 35 HIS :FLIP no HE2:sc= -1.03 F(o=-3!,f=-2.4) USER MOD Set 1.2: A 40 GLN : amide:sc= -1.35 K(o=-2.4,f=-3.3) USER MOD Single : A 1 GLY N :NH3+ 148:sc= 0 (180deg=-0.00552) USER MOD Single : A 2 SER OG : rot 180:sc= -0.694 USER MOD Single : A 8 SER OG : rot 180:sc= -0.645 USER MOD Single : A 14 THR OG1 : rot -19:sc= 0.165 USER MOD Single : A 20 ASN :FLIP amide:sc= -3.35! C(o=-4.1!,f=-3.4!) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 40:sc=0.000811 USER MOD Single : A 30 LYS NZ :NH3+ -159:sc= -0.0724 (180deg=-0.399) USER MOD Single : A 32 TYR OH : rot 130:sc= 0 USER MOD Single : A 33 TYR OH : rot 130:sc= 0.7 USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0.0252 USER MOD Single : A 41 THR OG1 : rot 56:sc= 0.102 USER MOD Single : A 42 GLN :FLIP amide:sc= -0.298 F(o=-1.5!,f=-0.3) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0.552 USER MOD Single : A 50 SER OG : rot -150:sc= 0.0615 USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -6.192 6.394 8.091 1.00 4.59 N ATOM 2 CA GLY A 1 -7.009 6.572 6.865 1.00 3.64 C ATOM 3 C GLY A 1 -7.919 5.391 6.589 1.00 2.76 C ATOM 4 O GLY A 1 -7.926 4.844 5.491 1.00 2.77 O ATOM 0 H1 GLY A 1 -5.277 6.874 7.971 1.00 4.59 H new ATOM 0 H2 GLY A 1 -6.694 6.803 8.905 1.00 4.59 H new ATOM 0 H3 GLY A 1 -6.032 5.380 8.257 1.00 4.59 H new ATOM 0 HA2 GLY A 1 -7.612 7.474 6.964 1.00 3.64 H new ATOM 0 HA3 GLY A 1 -6.348 6.722 6.012 1.00 3.64 H new ATOM 10 N SER A 2 -8.685 4.995 7.595 1.00 2.24 N ATOM 11 CA SER A 2 -9.706 3.962 7.444 1.00 1.63 C ATOM 12 C SER A 2 -10.861 4.497 6.594 1.00 1.26 C ATOM 13 O SER A 2 -11.644 3.742 6.021 1.00 1.42 O ATOM 14 CB SER A 2 -10.205 3.516 8.821 1.00 1.56 C ATOM 15 OG SER A 2 -9.118 3.323 9.714 1.00 1.94 O ATOM 0 H SER A 2 -8.619 5.378 8.538 1.00 2.24 H new ATOM 0 HA SER A 2 -9.275 3.097 6.939 1.00 1.63 H new ATOM 0 HB2 SER A 2 -10.885 4.265 9.226 1.00 1.56 H new ATOM 0 HB3 SER A 2 -10.771 2.590 8.725 1.00 1.56 H new ATOM 0 HG SER A 2 -9.459 3.040 10.588 1.00 1.94 H new ATOM 21 N ASP A 3 -10.937 5.823 6.536 1.00 1.32 N ATOM 22 CA ASP A 3 -12.054 6.559 5.939 1.00 1.37 C ATOM 23 C ASP A 3 -12.244 6.295 4.438 1.00 1.11 C ATOM 24 O ASP A 3 -13.345 6.473 3.913 1.00 1.19 O ATOM 25 CB ASP A 3 -11.839 8.060 6.172 1.00 1.91 C ATOM 26 CG ASP A 3 -12.892 8.920 5.505 1.00 2.41 C ATOM 27 OD1 ASP A 3 -14.034 8.974 6.013 1.00 2.97 O ATOM 28 OD2 ASP A 3 -12.587 9.545 4.468 1.00 2.86 O ATOM 0 H ASP A 3 -10.209 6.432 6.910 1.00 1.32 H new ATOM 0 HA ASP A 3 -12.962 6.204 6.426 1.00 1.37 H new ATOM 0 HB2 ASP A 3 -11.841 8.259 7.244 1.00 1.91 H new ATOM 0 HB3 ASP A 3 -10.856 8.343 5.797 1.00 1.91 H new ATOM 33 N LEU A 4 -11.215 5.835 3.743 1.00 0.96 N ATOM 34 CA LEU A 4 -11.246 5.811 2.305 1.00 0.86 C ATOM 35 C LEU A 4 -11.398 4.384 1.780 1.00 0.82 C ATOM 36 O LEU A 4 -10.670 3.477 2.190 1.00 0.85 O ATOM 37 CB LEU A 4 -9.955 6.429 1.774 1.00 0.92 C ATOM 38 CG LEU A 4 -9.652 6.057 0.342 1.00 1.26 C ATOM 39 CD1 LEU A 4 -10.499 6.873 -0.625 1.00 1.58 C ATOM 40 CD2 LEU A 4 -8.171 6.204 0.031 1.00 1.70 C ATOM 0 H LEU A 4 -10.355 5.476 4.158 1.00 0.96 H new ATOM 0 HA LEU A 4 -12.106 6.385 1.960 1.00 0.86 H new ATOM 0 HB2 LEU A 4 -10.022 7.514 1.852 1.00 0.92 H new ATOM 0 HB3 LEU A 4 -9.124 6.115 2.406 1.00 0.92 H new ATOM 0 HG LEU A 4 -9.912 5.006 0.212 1.00 1.26 H new ATOM 0 HD11 LEU A 4 -10.261 6.585 -1.649 1.00 1.58 H new ATOM 0 HD12 LEU A 4 -11.555 6.685 -0.431 1.00 1.58 H new ATOM 0 HD13 LEU A 4 -10.288 7.934 -0.488 1.00 1.58 H new ATOM 0 HD21 LEU A 4 -7.988 5.928 -1.008 1.00 1.70 H new ATOM 0 HD22 LEU A 4 -7.867 7.238 0.191 1.00 1.70 H new ATOM 0 HD23 LEU A 4 -7.595 5.551 0.687 1.00 1.70 H new ATOM 52 N PRO A 5 -12.384 4.181 0.882 1.00 0.84 N ATOM 53 CA PRO A 5 -12.622 2.894 0.211 1.00 0.88 C ATOM 54 C PRO A 5 -11.446 2.496 -0.677 1.00 0.82 C ATOM 55 O PRO A 5 -10.691 3.355 -1.140 1.00 0.76 O ATOM 56 CB PRO A 5 -13.873 3.156 -0.645 1.00 0.96 C ATOM 57 CG PRO A 5 -14.497 4.376 -0.065 1.00 1.16 C ATOM 58 CD PRO A 5 -13.359 5.199 0.459 1.00 0.91 C ATOM 0 HA PRO A 5 -12.746 2.077 0.921 1.00 0.88 H new ATOM 0 HB2 PRO A 5 -13.609 3.309 -1.691 1.00 0.96 H new ATOM 0 HB3 PRO A 5 -14.558 2.309 -0.610 1.00 0.96 H new ATOM 0 HG2 PRO A 5 -15.062 4.924 -0.819 1.00 1.16 H new ATOM 0 HG3 PRO A 5 -15.195 4.119 0.732 1.00 1.16 H new ATOM 0 HD2 PRO A 5 -12.949 5.857 -0.308 1.00 0.91 H new ATOM 0 HD3 PRO A 5 -13.668 5.833 1.290 1.00 0.91 H new ATOM 66 N PRO A 6 -11.284 1.187 -0.940 1.00 0.86 N ATOM 67 CA PRO A 6 -10.088 0.662 -1.608 1.00 0.80 C ATOM 68 C PRO A 6 -9.913 1.169 -3.040 1.00 0.73 C ATOM 69 O PRO A 6 -10.872 1.270 -3.811 1.00 0.80 O ATOM 70 CB PRO A 6 -10.314 -0.857 -1.615 1.00 0.91 C ATOM 71 CG PRO A 6 -11.371 -1.103 -0.594 1.00 1.16 C ATOM 72 CD PRO A 6 -12.237 0.119 -0.603 1.00 0.99 C ATOM 0 HA PRO A 6 -9.184 0.982 -1.090 1.00 0.80 H new ATOM 0 HB2 PRO A 6 -10.630 -1.203 -2.599 1.00 0.91 H new ATOM 0 HB3 PRO A 6 -9.397 -1.392 -1.368 1.00 0.91 H new ATOM 0 HG2 PRO A 6 -11.950 -1.994 -0.837 1.00 1.16 H new ATOM 0 HG3 PRO A 6 -10.933 -1.265 0.391 1.00 1.16 H new ATOM 0 HD2 PRO A 6 -13.037 0.043 -1.339 1.00 0.99 H new ATOM 0 HD3 PRO A 6 -12.709 0.288 0.365 1.00 0.99 H new ATOM 80 N PRO A 7 -8.657 1.480 -3.391 1.00 0.63 N ATOM 81 CA PRO A 7 -8.240 1.919 -4.722 1.00 0.58 C ATOM 82 C PRO A 7 -7.904 0.754 -5.653 1.00 0.60 C ATOM 83 O PRO A 7 -7.633 -0.361 -5.198 1.00 0.64 O ATOM 84 CB PRO A 7 -6.962 2.730 -4.446 1.00 0.51 C ATOM 85 CG PRO A 7 -6.713 2.640 -2.972 1.00 0.54 C ATOM 86 CD PRO A 7 -7.510 1.470 -2.484 1.00 0.60 C ATOM 0 HA PRO A 7 -9.034 2.474 -5.221 1.00 0.58 H new ATOM 0 HB2 PRO A 7 -6.118 2.328 -5.007 1.00 0.51 H new ATOM 0 HB3 PRO A 7 -7.086 3.768 -4.756 1.00 0.51 H new ATOM 0 HG2 PRO A 7 -5.652 2.502 -2.764 1.00 0.54 H new ATOM 0 HG3 PRO A 7 -7.020 3.557 -2.469 1.00 0.54 H new ATOM 0 HD2 PRO A 7 -6.948 0.539 -2.549 1.00 0.60 H new ATOM 0 HD3 PRO A 7 -7.812 1.588 -1.443 1.00 0.60 H new ATOM 94 N SER A 8 -7.946 1.013 -6.951 1.00 0.63 N ATOM 95 CA SER A 8 -7.338 0.116 -7.926 1.00 0.67 C ATOM 96 C SER A 8 -5.887 0.576 -8.095 1.00 0.57 C ATOM 97 O SER A 8 -5.622 1.779 -8.052 1.00 0.50 O ATOM 98 CB SER A 8 -8.100 0.193 -9.257 1.00 0.80 C ATOM 99 OG SER A 8 -7.702 -0.835 -10.147 1.00 1.57 O ATOM 0 H SER A 8 -8.394 1.836 -7.355 1.00 0.63 H new ATOM 0 HA SER A 8 -7.375 -0.922 -7.595 1.00 0.67 H new ATOM 0 HB2 SER A 8 -9.171 0.117 -9.069 1.00 0.80 H new ATOM 0 HB3 SER A 8 -7.926 1.164 -9.721 1.00 0.80 H new ATOM 0 HG SER A 8 -8.207 -0.758 -10.983 1.00 1.57 H new ATOM 105 N PRO A 9 -4.919 -0.348 -8.264 1.00 0.62 N ATOM 106 CA PRO A 9 -3.500 0.012 -8.139 1.00 0.57 C ATOM 107 C PRO A 9 -2.987 0.936 -9.245 1.00 0.49 C ATOM 108 O PRO A 9 -3.247 0.733 -10.433 1.00 0.61 O ATOM 109 CB PRO A 9 -2.788 -1.343 -8.213 1.00 0.79 C ATOM 110 CG PRO A 9 -3.734 -2.238 -8.941 1.00 0.96 C ATOM 111 CD PRO A 9 -5.114 -1.777 -8.565 1.00 0.81 C ATOM 0 HA PRO A 9 -3.322 0.574 -7.222 1.00 0.57 H new ATOM 0 HB2 PRO A 9 -1.838 -1.261 -8.740 1.00 0.79 H new ATOM 0 HB3 PRO A 9 -2.568 -1.728 -7.217 1.00 0.79 H new ATOM 0 HG2 PRO A 9 -3.581 -2.173 -10.018 1.00 0.96 H new ATOM 0 HG3 PRO A 9 -3.580 -3.280 -8.659 1.00 0.96 H new ATOM 0 HD2 PRO A 9 -5.824 -1.924 -9.379 1.00 0.81 H new ATOM 0 HD3 PRO A 9 -5.500 -2.321 -7.703 1.00 0.81 H new ATOM 119 N PRO A 10 -2.235 1.970 -8.831 1.00 0.44 N ATOM 120 CA PRO A 10 -1.504 2.870 -9.711 1.00 0.52 C ATOM 121 C PRO A 10 -0.064 2.422 -9.952 1.00 0.51 C ATOM 122 O PRO A 10 0.517 1.694 -9.147 1.00 0.50 O ATOM 123 CB PRO A 10 -1.536 4.187 -8.942 1.00 0.67 C ATOM 124 CG PRO A 10 -1.645 3.813 -7.499 1.00 0.72 C ATOM 125 CD PRO A 10 -2.059 2.361 -7.428 1.00 0.56 C ATOM 0 HA PRO A 10 -1.944 2.921 -10.707 1.00 0.52 H new ATOM 0 HB2 PRO A 10 -0.634 4.770 -9.128 1.00 0.67 H new ATOM 0 HB3 PRO A 10 -2.382 4.800 -9.252 1.00 0.67 H new ATOM 0 HG2 PRO A 10 -0.692 3.964 -6.992 1.00 0.72 H new ATOM 0 HG3 PRO A 10 -2.377 4.444 -6.995 1.00 0.72 H new ATOM 0 HD2 PRO A 10 -1.299 1.753 -6.937 1.00 0.56 H new ATOM 0 HD3 PRO A 10 -2.981 2.237 -6.861 1.00 0.56 H new ATOM 133 N ALA A 11 0.516 2.875 -11.053 1.00 0.69 N ATOM 134 CA ALA A 11 1.938 2.693 -11.302 1.00 0.81 C ATOM 135 C ALA A 11 2.742 3.614 -10.391 1.00 0.71 C ATOM 136 O ALA A 11 3.866 3.306 -9.998 1.00 0.74 O ATOM 137 CB ALA A 11 2.264 2.969 -12.759 1.00 1.07 C ATOM 0 H ALA A 11 0.021 3.374 -11.792 1.00 0.69 H new ATOM 0 HA ALA A 11 2.205 1.659 -11.085 1.00 0.81 H new ATOM 0 HB1 ALA A 11 3.332 2.828 -12.926 1.00 1.07 H new ATOM 0 HB2 ALA A 11 1.704 2.282 -13.394 1.00 1.07 H new ATOM 0 HB3 ALA A 11 1.991 3.995 -13.005 1.00 1.07 H new ATOM 143 N ALA A 12 2.146 4.759 -10.081 1.00 0.69 N ATOM 144 CA ALA A 12 2.747 5.767 -9.212 1.00 0.69 C ATOM 145 C ALA A 12 2.993 5.250 -7.794 1.00 0.49 C ATOM 146 O ALA A 12 3.789 5.818 -7.056 1.00 0.53 O ATOM 147 CB ALA A 12 1.869 7.006 -9.168 1.00 0.87 C ATOM 0 H ALA A 12 1.223 5.018 -10.429 1.00 0.69 H new ATOM 0 HA ALA A 12 3.720 6.017 -9.636 1.00 0.69 H new ATOM 0 HB1 ALA A 12 2.325 7.752 -8.518 1.00 0.87 H new ATOM 0 HB2 ALA A 12 1.766 7.415 -10.173 1.00 0.87 H new ATOM 0 HB3 ALA A 12 0.885 6.741 -8.782 1.00 0.87 H new ATOM 153 N ALA A 13 2.303 4.176 -7.438 1.00 0.39 N ATOM 154 CA ALA A 13 2.276 3.643 -6.069 1.00 0.49 C ATOM 155 C ALA A 13 3.668 3.316 -5.521 1.00 0.62 C ATOM 156 O ALA A 13 3.882 3.342 -4.311 1.00 0.82 O ATOM 157 CB ALA A 13 1.393 2.411 -6.012 1.00 0.58 C ATOM 0 H ALA A 13 1.737 3.638 -8.094 1.00 0.39 H new ATOM 0 HA ALA A 13 1.867 4.429 -5.434 1.00 0.49 H new ATOM 0 HB1 ALA A 13 1.378 2.021 -4.994 1.00 0.58 H new ATOM 0 HB2 ALA A 13 0.380 2.675 -6.315 1.00 0.58 H new ATOM 0 HB3 ALA A 13 1.786 1.650 -6.686 1.00 0.58 H new ATOM 163 N THR A 14 4.593 2.994 -6.411 1.00 0.64 N ATOM 164 CA THR A 14 5.937 2.573 -6.026 1.00 0.88 C ATOM 165 C THR A 14 6.756 3.741 -5.461 1.00 0.81 C ATOM 166 O THR A 14 7.778 3.523 -4.805 1.00 1.02 O ATOM 167 CB THR A 14 6.698 1.930 -7.212 1.00 1.09 C ATOM 168 OG1 THR A 14 7.987 1.464 -6.783 1.00 1.44 O ATOM 169 CG2 THR A 14 6.868 2.917 -8.361 1.00 1.05 C ATOM 0 H THR A 14 4.437 3.016 -7.419 1.00 0.64 H new ATOM 0 HA THR A 14 5.813 1.823 -5.245 1.00 0.88 H new ATOM 0 HB THR A 14 6.106 1.086 -7.567 1.00 1.09 H new ATOM 0 HG1 THR A 14 8.234 1.909 -5.946 1.00 1.44 H new ATOM 0 HG21 THR A 14 7.406 2.435 -9.178 1.00 1.05 H new ATOM 0 HG22 THR A 14 5.888 3.239 -8.712 1.00 1.05 H new ATOM 0 HG23 THR A 14 7.432 3.783 -8.016 1.00 1.05 H new ATOM 177 N ILE A 15 6.349 4.969 -5.787 1.00 0.60 N ATOM 178 CA ILE A 15 7.021 6.179 -5.328 1.00 0.63 C ATOM 179 C ILE A 15 7.091 6.261 -3.782 1.00 0.74 C ATOM 180 O ILE A 15 6.876 5.278 -3.076 1.00 1.22 O ATOM 181 CB ILE A 15 6.291 7.423 -5.901 1.00 0.61 C ATOM 182 CG1 ILE A 15 7.226 8.634 -5.978 1.00 0.71 C ATOM 183 CG2 ILE A 15 5.048 7.757 -5.083 1.00 0.65 C ATOM 184 CD1 ILE A 15 8.405 8.425 -6.899 1.00 0.79 C ATOM 0 H ILE A 15 5.539 5.150 -6.380 1.00 0.60 H new ATOM 0 HA ILE A 15 8.048 6.150 -5.692 1.00 0.63 H new ATOM 0 HB ILE A 15 5.976 7.176 -6.915 1.00 0.61 H new ATOM 0 HG12 ILE A 15 6.659 9.501 -6.317 1.00 0.71 H new ATOM 0 HG13 ILE A 15 7.592 8.865 -4.978 1.00 0.71 H new ATOM 0 HG21 ILE A 15 4.557 8.633 -5.508 1.00 0.65 H new ATOM 0 HG22 ILE A 15 4.361 6.911 -5.103 1.00 0.65 H new ATOM 0 HG23 ILE A 15 5.336 7.967 -4.053 1.00 0.65 H new ATOM 0 HD11 ILE A 15 9.025 9.322 -6.906 1.00 0.79 H new ATOM 0 HD12 ILE A 15 8.995 7.578 -6.548 1.00 0.79 H new ATOM 0 HD13 ILE A 15 8.047 8.224 -7.909 1.00 0.79 H new ATOM 196 N VAL A 16 7.390 7.449 -3.270 1.00 0.91 N ATOM 197 CA VAL A 16 7.566 7.663 -1.837 1.00 1.01 C ATOM 198 C VAL A 16 6.311 7.263 -1.067 1.00 0.88 C ATOM 199 O VAL A 16 5.187 7.420 -1.554 1.00 0.96 O ATOM 200 CB VAL A 16 7.917 9.136 -1.534 1.00 1.34 C ATOM 201 CG1 VAL A 16 8.265 9.326 -0.065 1.00 1.47 C ATOM 202 CG2 VAL A 16 9.059 9.607 -2.418 1.00 1.56 C ATOM 0 H VAL A 16 7.517 8.289 -3.834 1.00 0.91 H new ATOM 0 HA VAL A 16 8.394 7.033 -1.512 1.00 1.01 H new ATOM 0 HB VAL A 16 7.038 9.742 -1.753 1.00 1.34 H new ATOM 0 HG11 VAL A 16 8.508 10.373 0.119 1.00 1.47 H new ATOM 0 HG12 VAL A 16 7.413 9.037 0.551 1.00 1.47 H new ATOM 0 HG13 VAL A 16 9.124 8.704 0.189 1.00 1.47 H new ATOM 0 HG21 VAL A 16 9.291 10.647 -2.189 1.00 1.56 H new ATOM 0 HG22 VAL A 16 9.939 8.990 -2.235 1.00 1.56 H new ATOM 0 HG23 VAL A 16 8.768 9.522 -3.465 1.00 1.56 H new ATOM 212 N LEU A 17 6.508 6.755 0.139 1.00 0.81 N ATOM 213 CA LEU A 17 5.415 6.212 0.914 1.00 0.72 C ATOM 214 C LEU A 17 5.310 6.922 2.263 1.00 0.69 C ATOM 215 O LEU A 17 6.294 7.049 2.992 1.00 0.77 O ATOM 216 CB LEU A 17 5.664 4.711 1.102 1.00 0.81 C ATOM 217 CG LEU A 17 4.509 3.893 1.667 1.00 1.50 C ATOM 218 CD1 LEU A 17 4.587 2.456 1.178 1.00 1.79 C ATOM 219 CD2 LEU A 17 4.567 3.930 3.170 1.00 2.36 C ATOM 0 H LEU A 17 7.417 6.709 0.599 1.00 0.81 H new ATOM 0 HA LEU A 17 4.471 6.366 0.392 1.00 0.72 H new ATOM 0 HB2 LEU A 17 5.941 4.288 0.136 1.00 0.81 H new ATOM 0 HB3 LEU A 17 6.523 4.588 1.762 1.00 0.81 H new ATOM 0 HG LEU A 17 3.566 4.320 1.326 1.00 1.50 H new ATOM 0 HD11 LEU A 17 3.755 1.886 1.591 1.00 1.79 H new ATOM 0 HD12 LEU A 17 4.534 2.439 0.089 1.00 1.79 H new ATOM 0 HD13 LEU A 17 5.528 2.012 1.503 1.00 1.79 H new ATOM 0 HD21 LEU A 17 3.743 3.346 3.580 1.00 2.36 H new ATOM 0 HD22 LEU A 17 5.514 3.509 3.508 1.00 2.36 H new ATOM 0 HD23 LEU A 17 4.486 4.962 3.512 1.00 2.36 H new ATOM 231 N PRO A 18 4.108 7.414 2.588 1.00 0.71 N ATOM 232 CA PRO A 18 3.800 8.031 3.867 1.00 0.72 C ATOM 233 C PRO A 18 3.010 7.101 4.793 1.00 0.58 C ATOM 234 O PRO A 18 2.342 6.167 4.335 1.00 0.60 O ATOM 235 CB PRO A 18 2.927 9.202 3.423 1.00 0.92 C ATOM 236 CG PRO A 18 2.197 8.702 2.210 1.00 1.14 C ATOM 237 CD PRO A 18 2.952 7.496 1.692 1.00 0.91 C ATOM 0 HA PRO A 18 4.687 8.299 4.441 1.00 0.72 H new ATOM 0 HB2 PRO A 18 2.232 9.497 4.209 1.00 0.92 H new ATOM 0 HB3 PRO A 18 3.531 10.078 3.187 1.00 0.92 H new ATOM 0 HG2 PRO A 18 1.171 8.433 2.463 1.00 1.14 H new ATOM 0 HG3 PRO A 18 2.144 9.478 1.447 1.00 1.14 H new ATOM 0 HD2 PRO A 18 2.345 6.592 1.735 1.00 0.91 H new ATOM 0 HD3 PRO A 18 3.256 7.627 0.653 1.00 0.91 H new ATOM 245 N PRO A 19 3.063 7.370 6.114 1.00 0.57 N ATOM 246 CA PRO A 19 2.344 6.604 7.157 1.00 0.60 C ATOM 247 C PRO A 19 0.834 6.538 6.959 1.00 0.57 C ATOM 248 O PRO A 19 0.128 5.823 7.669 1.00 0.62 O ATOM 249 CB PRO A 19 2.638 7.415 8.400 1.00 0.75 C ATOM 250 CG PRO A 19 3.962 7.997 8.147 1.00 0.80 C ATOM 251 CD PRO A 19 3.886 8.430 6.724 1.00 0.67 C ATOM 0 HA PRO A 19 2.664 5.562 7.170 1.00 0.60 H new ATOM 0 HB2 PRO A 19 1.887 8.189 8.557 1.00 0.75 H new ATOM 0 HB3 PRO A 19 2.642 6.789 9.292 1.00 0.75 H new ATOM 0 HG2 PRO A 19 4.165 8.837 8.812 1.00 0.80 H new ATOM 0 HG3 PRO A 19 4.757 7.268 8.303 1.00 0.80 H new ATOM 0 HD2 PRO A 19 3.424 9.412 6.622 1.00 0.67 H new ATOM 0 HD3 PRO A 19 4.873 8.493 6.265 1.00 0.67 H new ATOM 259 N ASN A 20 0.366 7.319 6.011 1.00 0.58 N ATOM 260 CA ASN A 20 -1.053 7.410 5.668 1.00 0.67 C ATOM 261 C ASN A 20 -1.659 6.075 5.240 1.00 0.59 C ATOM 262 O ASN A 20 -2.881 5.950 5.176 1.00 0.71 O ATOM 263 CB ASN A 20 -1.272 8.408 4.531 1.00 0.82 C ATOM 264 CG ASN A 20 -0.838 9.812 4.867 1.00 0.98 C ATOM 265 OD1 ASN A 20 -0.497 10.568 3.842 1.00 1.23 O flip ATOM 266 ND2 ASN A 20 -0.820 10.216 6.028 1.00 1.35 N flip ATOM 0 H ASN A 20 0.962 7.921 5.443 1.00 0.58 H new ATOM 0 HA ASN A 20 -1.550 7.738 6.581 1.00 0.67 H new ATOM 0 HB2 ASN A 20 -0.726 8.069 3.651 1.00 0.82 H new ATOM 0 HB3 ASN A 20 -2.329 8.417 4.266 1.00 0.82 H new ATOM 0 HD21 ASN A 20 -1.093 9.594 6.789 1.00 1.35 H new ATOM 0 HD22 ASN A 20 -0.532 11.173 6.230 1.00 1.35 H new ATOM 273 N TRP A 21 -0.835 5.080 4.941 1.00 0.46 N ATOM 274 CA TRP A 21 -1.346 3.869 4.340 1.00 0.45 C ATOM 275 C TRP A 21 -2.033 3.005 5.381 1.00 0.41 C ATOM 276 O TRP A 21 -1.692 3.024 6.564 1.00 0.49 O ATOM 277 CB TRP A 21 -0.229 3.074 3.645 1.00 0.58 C ATOM 278 CG TRP A 21 0.502 2.108 4.537 1.00 0.82 C ATOM 279 CD1 TRP A 21 0.257 0.769 4.658 1.00 1.72 C ATOM 280 CD2 TRP A 21 1.593 2.394 5.421 1.00 1.34 C ATOM 281 NE1 TRP A 21 1.120 0.211 5.566 1.00 1.93 N ATOM 282 CE2 TRP A 21 1.953 1.184 6.044 1.00 1.61 C ATOM 283 CE3 TRP A 21 2.303 3.548 5.747 1.00 2.36 C ATOM 284 CZ2 TRP A 21 2.984 1.102 6.974 1.00 2.22 C ATOM 285 CZ3 TRP A 21 3.328 3.466 6.670 1.00 3.15 C ATOM 286 CH2 TRP A 21 3.661 2.250 7.271 1.00 2.92 C ATOM 0 H TRP A 21 0.172 5.091 5.103 1.00 0.46 H new ATOM 0 HA TRP A 21 -2.076 4.158 3.584 1.00 0.45 H new ATOM 0 HB2 TRP A 21 -0.660 2.522 2.810 1.00 0.58 H new ATOM 0 HB3 TRP A 21 0.491 3.776 3.225 1.00 0.58 H new ATOM 0 HD1 TRP A 21 -0.506 0.229 4.117 1.00 1.72 H new ATOM 0 HE1 TRP A 21 1.138 -0.771 5.840 1.00 1.93 H new ATOM 0 HE3 TRP A 21 2.056 4.492 5.285 1.00 2.36 H new ATOM 0 HZ2 TRP A 21 3.240 0.164 7.444 1.00 2.22 H new ATOM 0 HZ3 TRP A 21 3.881 4.357 6.931 1.00 3.15 H new ATOM 0 HH2 TRP A 21 4.470 2.217 7.985 1.00 2.92 H new ATOM 297 N LYS A 22 -3.017 2.277 4.921 1.00 0.41 N ATOM 298 CA LYS A 22 -3.767 1.360 5.762 1.00 0.43 C ATOM 299 C LYS A 22 -3.737 -0.039 5.192 1.00 0.46 C ATOM 300 O LYS A 22 -3.271 -0.261 4.074 1.00 0.50 O ATOM 301 CB LYS A 22 -5.208 1.813 5.915 1.00 0.50 C ATOM 302 CG LYS A 22 -5.349 3.072 6.733 1.00 0.82 C ATOM 303 CD LYS A 22 -5.016 2.797 8.187 1.00 0.86 C ATOM 304 CE LYS A 22 -6.193 2.208 8.925 1.00 1.54 C ATOM 305 NZ LYS A 22 -5.893 1.980 10.361 1.00 2.06 N ATOM 0 H LYS A 22 -3.328 2.298 3.950 1.00 0.41 H new ATOM 0 HA LYS A 22 -3.293 1.356 6.744 1.00 0.43 H new ATOM 0 HB2 LYS A 22 -5.637 1.979 4.927 1.00 0.50 H new ATOM 0 HB3 LYS A 22 -5.785 1.016 6.384 1.00 0.50 H new ATOM 0 HG2 LYS A 22 -4.687 3.844 6.341 1.00 0.82 H new ATOM 0 HG3 LYS A 22 -6.367 3.454 6.652 1.00 0.82 H new ATOM 0 HD2 LYS A 22 -4.170 2.112 8.244 1.00 0.86 H new ATOM 0 HD3 LYS A 22 -4.708 3.724 8.672 1.00 0.86 H new ATOM 0 HE2 LYS A 22 -7.049 2.877 8.835 1.00 1.54 H new ATOM 0 HE3 LYS A 22 -6.477 1.264 8.460 1.00 1.54 H new ATOM 0 HZ1 LYS A 22 -6.728 1.575 10.830 1.00 2.06 H new ATOM 0 HZ2 LYS A 22 -5.093 1.321 10.448 1.00 2.06 H new ATOM 0 HZ3 LYS A 22 -5.647 2.884 10.812 1.00 2.06 H new ATOM 319 N THR A 23 -4.255 -0.966 5.966 1.00 0.52 N ATOM 320 CA THR A 23 -4.228 -2.371 5.615 1.00 0.59 C ATOM 321 C THR A 23 -5.625 -2.954 5.560 1.00 0.61 C ATOM 322 O THR A 23 -6.419 -2.781 6.486 1.00 0.75 O ATOM 323 CB THR A 23 -3.382 -3.164 6.623 1.00 0.73 C ATOM 324 OG1 THR A 23 -3.668 -2.729 7.961 1.00 0.84 O ATOM 325 CG2 THR A 23 -1.920 -2.979 6.324 1.00 0.79 C ATOM 0 H THR A 23 -4.708 -0.768 6.858 1.00 0.52 H new ATOM 0 HA THR A 23 -3.780 -2.450 4.625 1.00 0.59 H new ATOM 0 HB THR A 23 -3.632 -4.221 6.537 1.00 0.73 H new ATOM 0 HG1 THR A 23 -4.630 -2.566 8.053 1.00 0.84 H new ATOM 0 HG21 THR A 23 -1.327 -3.544 7.043 1.00 0.79 H new ATOM 0 HG22 THR A 23 -1.707 -3.337 5.317 1.00 0.79 H new ATOM 0 HG23 THR A 23 -1.665 -1.922 6.395 1.00 0.79 H new ATOM 333 N ALA A 24 -5.928 -3.624 4.468 1.00 0.56 N ATOM 334 CA ALA A 24 -7.206 -4.292 4.320 1.00 0.58 C ATOM 335 C ALA A 24 -7.084 -5.498 3.414 1.00 0.50 C ATOM 336 O ALA A 24 -6.130 -5.624 2.649 1.00 0.49 O ATOM 337 CB ALA A 24 -8.254 -3.355 3.765 1.00 0.67 C ATOM 0 H ALA A 24 -5.305 -3.721 3.666 1.00 0.56 H new ATOM 0 HA ALA A 24 -7.515 -4.618 5.313 1.00 0.58 H new ATOM 0 HB1 ALA A 24 -9.201 -3.886 3.666 1.00 0.67 H new ATOM 0 HB2 ALA A 24 -8.381 -2.510 4.441 1.00 0.67 H new ATOM 0 HB3 ALA A 24 -7.937 -2.993 2.787 1.00 0.67 H new ATOM 343 N ARG A 25 -8.057 -6.372 3.514 1.00 0.51 N ATOM 344 CA ARG A 25 -8.107 -7.578 2.707 1.00 0.49 C ATOM 345 C ARG A 25 -9.495 -7.750 2.118 1.00 0.62 C ATOM 346 O ARG A 25 -10.497 -7.430 2.757 1.00 0.79 O ATOM 347 CB ARG A 25 -7.714 -8.787 3.551 1.00 0.56 C ATOM 348 CG ARG A 25 -8.163 -10.136 3.015 1.00 1.21 C ATOM 349 CD ARG A 25 -7.852 -11.241 3.993 1.00 1.29 C ATOM 350 NE ARG A 25 -6.416 -11.488 4.127 1.00 1.90 N ATOM 351 CZ ARG A 25 -5.822 -11.781 5.284 1.00 2.36 C ATOM 352 NH1 ARG A 25 -6.531 -11.820 6.405 1.00 2.40 N ATOM 353 NH2 ARG A 25 -4.521 -12.044 5.317 1.00 3.31 N ATOM 0 H ARG A 25 -8.841 -6.271 4.158 1.00 0.51 H new ATOM 0 HA ARG A 25 -7.397 -7.492 1.885 1.00 0.49 H new ATOM 0 HB2 ARG A 25 -6.629 -8.799 3.652 1.00 0.56 H new ATOM 0 HB3 ARG A 25 -8.126 -8.658 4.552 1.00 0.56 H new ATOM 0 HG2 ARG A 25 -9.234 -10.113 2.816 1.00 1.21 H new ATOM 0 HG3 ARG A 25 -7.667 -10.337 2.065 1.00 1.21 H new ATOM 0 HD2 ARG A 25 -8.265 -10.984 4.968 1.00 1.29 H new ATOM 0 HD3 ARG A 25 -8.346 -12.157 3.669 1.00 1.29 H new ATOM 0 HE ARG A 25 -5.837 -11.433 3.289 1.00 1.90 H new ATOM 0 HH11 ARG A 25 -7.532 -11.626 6.382 1.00 2.40 H new ATOM 0 HH12 ARG A 25 -6.075 -12.044 7.289 1.00 2.40 H new ATOM 0 HH21 ARG A 25 -3.974 -12.022 4.456 1.00 3.31 H new ATOM 0 HH22 ARG A 25 -4.068 -12.268 6.203 1.00 3.31 H new ATOM 367 N ASP A 26 -9.535 -8.254 0.905 1.00 0.64 N ATOM 368 CA ASP A 26 -10.791 -8.443 0.196 1.00 0.81 C ATOM 369 C ASP A 26 -11.334 -9.840 0.451 1.00 0.82 C ATOM 370 O ASP A 26 -10.661 -10.651 1.096 1.00 0.76 O ATOM 371 CB ASP A 26 -10.635 -8.154 -1.308 1.00 0.94 C ATOM 372 CG ASP A 26 -9.649 -9.060 -2.015 1.00 1.37 C ATOM 373 OD1 ASP A 26 -9.989 -10.230 -2.266 1.00 1.94 O ATOM 374 OD2 ASP A 26 -8.511 -8.617 -2.279 1.00 1.65 O ATOM 0 H ASP A 26 -8.709 -8.544 0.382 1.00 0.64 H new ATOM 0 HA ASP A 26 -11.516 -7.726 0.580 1.00 0.81 H new ATOM 0 HB2 ASP A 26 -11.609 -8.251 -1.788 1.00 0.94 H new ATOM 0 HB3 ASP A 26 -10.317 -7.119 -1.437 1.00 0.94 H new ATOM 379 N PRO A 27 -12.548 -10.159 -0.023 1.00 0.99 N ATOM 380 CA PRO A 27 -13.173 -11.428 0.291 1.00 1.11 C ATOM 381 C PRO A 27 -12.372 -12.617 -0.235 1.00 1.08 C ATOM 382 O PRO A 27 -12.378 -13.699 0.360 1.00 1.23 O ATOM 383 CB PRO A 27 -14.542 -11.362 -0.381 1.00 1.27 C ATOM 384 CG PRO A 27 -14.484 -10.234 -1.344 1.00 1.30 C ATOM 385 CD PRO A 27 -13.384 -9.326 -0.892 1.00 1.17 C ATOM 0 HA PRO A 27 -13.237 -11.579 1.369 1.00 1.11 H new ATOM 0 HB2 PRO A 27 -14.769 -12.298 -0.892 1.00 1.27 H new ATOM 0 HB3 PRO A 27 -15.329 -11.203 0.356 1.00 1.27 H new ATOM 0 HG2 PRO A 27 -14.292 -10.599 -2.353 1.00 1.30 H new ATOM 0 HG3 PRO A 27 -15.435 -9.702 -1.372 1.00 1.30 H new ATOM 0 HD2 PRO A 27 -12.815 -8.941 -1.738 1.00 1.17 H new ATOM 0 HD3 PRO A 27 -13.778 -8.464 -0.354 1.00 1.17 H new ATOM 393 N GLU A 28 -11.655 -12.403 -1.331 1.00 1.03 N ATOM 394 CA GLU A 28 -10.925 -13.477 -1.975 1.00 1.17 C ATOM 395 C GLU A 28 -9.498 -13.585 -1.435 1.00 1.11 C ATOM 396 O GLU A 28 -8.536 -13.741 -2.193 1.00 1.20 O ATOM 397 CB GLU A 28 -10.926 -13.239 -3.480 1.00 1.33 C ATOM 398 CG GLU A 28 -12.306 -12.877 -3.997 1.00 1.49 C ATOM 399 CD GLU A 28 -12.377 -12.781 -5.503 1.00 2.05 C ATOM 400 OE1 GLU A 28 -12.631 -13.816 -6.153 1.00 2.22 O ATOM 401 OE2 GLU A 28 -12.214 -11.666 -6.038 1.00 2.81 O ATOM 0 H GLU A 28 -11.566 -11.496 -1.789 1.00 1.03 H new ATOM 0 HA GLU A 28 -11.417 -14.425 -1.757 1.00 1.17 H new ATOM 0 HB2 GLU A 28 -10.227 -12.438 -3.721 1.00 1.33 H new ATOM 0 HB3 GLU A 28 -10.572 -14.135 -3.989 1.00 1.33 H new ATOM 0 HG2 GLU A 28 -13.022 -13.624 -3.654 1.00 1.49 H new ATOM 0 HG3 GLU A 28 -12.609 -11.923 -3.565 1.00 1.49 H new ATOM 408 N GLY A 29 -9.392 -13.504 -0.112 1.00 1.05 N ATOM 409 CA GLY A 29 -8.168 -13.832 0.603 1.00 1.11 C ATOM 410 C GLY A 29 -6.947 -13.010 0.215 1.00 0.98 C ATOM 411 O GLY A 29 -5.821 -13.401 0.522 1.00 1.12 O ATOM 0 H GLY A 29 -10.157 -13.208 0.494 1.00 1.05 H new ATOM 0 HA2 GLY A 29 -8.346 -13.706 1.671 1.00 1.11 H new ATOM 0 HA3 GLY A 29 -7.943 -14.886 0.440 1.00 1.11 H new ATOM 415 N LYS A 30 -7.141 -11.886 -0.455 1.00 0.81 N ATOM 416 CA LYS A 30 -6.022 -11.017 -0.787 1.00 0.80 C ATOM 417 C LYS A 30 -5.932 -9.874 0.219 1.00 0.59 C ATOM 418 O LYS A 30 -6.922 -9.215 0.502 1.00 0.51 O ATOM 419 CB LYS A 30 -6.199 -10.477 -2.208 1.00 0.98 C ATOM 420 CG LYS A 30 -5.091 -9.558 -2.696 1.00 1.63 C ATOM 421 CD LYS A 30 -3.776 -10.295 -2.891 1.00 2.29 C ATOM 422 CE LYS A 30 -2.816 -9.485 -3.750 1.00 3.20 C ATOM 423 NZ LYS A 30 -3.284 -9.364 -5.159 1.00 3.71 N ATOM 0 H LYS A 30 -8.051 -11.556 -0.777 1.00 0.81 H new ATOM 0 HA LYS A 30 -5.093 -11.585 -0.741 1.00 0.80 H new ATOM 0 HB2 LYS A 30 -6.276 -11.321 -2.893 1.00 0.98 H new ATOM 0 HB3 LYS A 30 -7.145 -9.938 -2.259 1.00 0.98 H new ATOM 0 HG2 LYS A 30 -5.391 -9.099 -3.638 1.00 1.63 H new ATOM 0 HG3 LYS A 30 -4.949 -8.750 -1.978 1.00 1.63 H new ATOM 0 HD2 LYS A 30 -3.321 -10.495 -1.921 1.00 2.29 H new ATOM 0 HD3 LYS A 30 -3.963 -11.261 -3.361 1.00 2.29 H new ATOM 0 HE2 LYS A 30 -2.700 -8.490 -3.321 1.00 3.20 H new ATOM 0 HE3 LYS A 30 -1.833 -9.956 -3.735 1.00 3.20 H new ATOM 0 HZ1 LYS A 30 -2.478 -9.134 -5.774 1.00 3.71 H new ATOM 0 HZ2 LYS A 30 -3.706 -10.265 -5.463 1.00 3.71 H new ATOM 0 HZ3 LYS A 30 -3.996 -8.609 -5.225 1.00 3.71 H new ATOM 437 N ILE A 31 -4.733 -9.627 0.722 1.00 0.64 N ATOM 438 CA ILE A 31 -4.493 -8.547 1.675 1.00 0.56 C ATOM 439 C ILE A 31 -3.604 -7.501 1.005 1.00 0.56 C ATOM 440 O ILE A 31 -2.697 -7.861 0.259 1.00 0.69 O ATOM 441 CB ILE A 31 -3.816 -9.058 2.970 1.00 0.69 C ATOM 442 CG1 ILE A 31 -3.685 -7.927 3.988 1.00 0.72 C ATOM 443 CG2 ILE A 31 -2.456 -9.668 2.683 1.00 0.85 C ATOM 444 CD1 ILE A 31 -4.758 -7.933 5.049 1.00 0.85 C ATOM 0 H ILE A 31 -3.900 -10.165 0.485 1.00 0.64 H new ATOM 0 HA ILE A 31 -5.452 -8.115 1.961 1.00 0.56 H new ATOM 0 HB ILE A 31 -4.451 -9.838 3.389 1.00 0.69 H new ATOM 0 HG12 ILE A 31 -2.710 -7.997 4.471 1.00 0.72 H new ATOM 0 HG13 ILE A 31 -3.713 -6.973 3.462 1.00 0.72 H new ATOM 0 HG21 ILE A 31 -2.010 -10.016 3.614 1.00 0.85 H new ATOM 0 HG22 ILE A 31 -2.571 -10.509 1.999 1.00 0.85 H new ATOM 0 HG23 ILE A 31 -1.809 -8.917 2.229 1.00 0.85 H new ATOM 0 HD11 ILE A 31 -4.597 -7.101 5.734 1.00 0.85 H new ATOM 0 HD12 ILE A 31 -5.736 -7.832 4.578 1.00 0.85 H new ATOM 0 HD13 ILE A 31 -4.717 -8.871 5.602 1.00 0.85 H new ATOM 456 N TYR A 32 -3.886 -6.224 1.205 1.00 0.47 N ATOM 457 CA TYR A 32 -3.099 -5.178 0.561 1.00 0.49 C ATOM 458 C TYR A 32 -3.028 -3.918 1.421 1.00 0.42 C ATOM 459 O TYR A 32 -3.621 -3.852 2.502 1.00 0.42 O ATOM 460 CB TYR A 32 -3.706 -4.847 -0.809 1.00 0.59 C ATOM 461 CG TYR A 32 -5.199 -4.581 -0.776 1.00 0.99 C ATOM 462 CD1 TYR A 32 -6.109 -5.629 -0.872 1.00 0.90 C ATOM 463 CD2 TYR A 32 -5.697 -3.290 -0.657 1.00 2.11 C ATOM 464 CE1 TYR A 32 -7.470 -5.398 -0.850 1.00 1.77 C ATOM 465 CE2 TYR A 32 -7.060 -3.051 -0.635 1.00 3.06 C ATOM 466 CZ TYR A 32 -7.941 -4.110 -0.732 1.00 2.85 C ATOM 467 OH TYR A 32 -9.298 -3.877 -0.710 1.00 3.83 O ATOM 0 H TYR A 32 -4.643 -5.887 1.799 1.00 0.47 H new ATOM 0 HA TYR A 32 -2.082 -5.549 0.433 1.00 0.49 H new ATOM 0 HB2 TYR A 32 -3.201 -3.971 -1.217 1.00 0.59 H new ATOM 0 HB3 TYR A 32 -3.510 -5.674 -1.491 1.00 0.59 H new ATOM 0 HD1 TYR A 32 -5.744 -6.641 -0.965 1.00 0.90 H new ATOM 0 HD2 TYR A 32 -5.010 -2.460 -0.580 1.00 2.11 H new ATOM 0 HE1 TYR A 32 -8.162 -6.224 -0.925 1.00 1.77 H new ATOM 0 HE2 TYR A 32 -7.433 -2.042 -0.542 1.00 3.06 H new ATOM 0 HH TYR A 32 -9.519 -3.304 0.054 1.00 3.83 H new ATOM 477 N TYR A 33 -2.299 -2.922 0.928 1.00 0.47 N ATOM 478 CA TYR A 33 -2.184 -1.643 1.594 1.00 0.46 C ATOM 479 C TYR A 33 -2.703 -0.552 0.671 1.00 0.41 C ATOM 480 O TYR A 33 -2.562 -0.650 -0.546 1.00 0.49 O ATOM 481 CB TYR A 33 -0.732 -1.322 1.929 1.00 0.63 C ATOM 482 CG TYR A 33 0.103 -2.492 2.412 1.00 0.60 C ATOM 483 CD1 TYR A 33 0.107 -2.858 3.751 1.00 0.80 C ATOM 484 CD2 TYR A 33 0.873 -3.236 1.531 1.00 0.77 C ATOM 485 CE1 TYR A 33 0.847 -3.932 4.198 1.00 0.94 C ATOM 486 CE2 TYR A 33 1.615 -4.317 1.970 1.00 0.89 C ATOM 487 CZ TYR A 33 1.665 -4.618 3.288 1.00 0.90 C ATOM 488 OH TYR A 33 2.334 -5.731 3.748 1.00 1.13 O ATOM 0 H TYR A 33 -1.774 -2.985 0.056 1.00 0.47 H new ATOM 0 HA TYR A 33 -2.763 -1.691 2.517 1.00 0.46 H new ATOM 0 HB2 TYR A 33 -0.258 -0.902 1.042 1.00 0.63 H new ATOM 0 HB3 TYR A 33 -0.717 -0.547 2.696 1.00 0.63 H new ATOM 0 HD1 TYR A 33 -0.481 -2.290 4.457 1.00 0.80 H new ATOM 0 HD2 TYR A 33 0.894 -2.967 0.485 1.00 0.77 H new ATOM 0 HE1 TYR A 33 0.798 -4.240 5.232 1.00 0.94 H new ATOM 0 HE2 TYR A 33 2.156 -4.923 1.259 1.00 0.89 H new ATOM 0 HH TYR A 33 2.189 -6.478 3.131 1.00 1.13 H new ATOM 498 N TYR A 34 -3.261 0.497 1.246 1.00 0.37 N ATOM 499 CA TYR A 34 -3.797 1.593 0.450 1.00 0.38 C ATOM 500 C TYR A 34 -3.451 2.948 1.044 1.00 0.35 C ATOM 501 O TYR A 34 -3.471 3.142 2.260 1.00 0.43 O ATOM 502 CB TYR A 34 -5.311 1.446 0.243 1.00 0.56 C ATOM 503 CG TYR A 34 -6.132 1.308 1.510 1.00 0.73 C ATOM 504 CD1 TYR A 34 -6.319 0.066 2.108 1.00 1.02 C ATOM 505 CD2 TYR A 34 -6.743 2.412 2.093 1.00 1.58 C ATOM 506 CE1 TYR A 34 -7.086 -0.069 3.248 1.00 1.67 C ATOM 507 CE2 TYR A 34 -7.510 2.283 3.236 1.00 2.24 C ATOM 508 CZ TYR A 34 -7.680 1.040 3.808 1.00 2.19 C ATOM 509 OH TYR A 34 -8.445 0.906 4.948 1.00 2.97 O ATOM 0 H TYR A 34 -3.356 0.616 2.255 1.00 0.37 H new ATOM 0 HA TYR A 34 -3.321 1.540 -0.529 1.00 0.38 H new ATOM 0 HB2 TYR A 34 -5.671 2.314 -0.310 1.00 0.56 H new ATOM 0 HB3 TYR A 34 -5.491 0.572 -0.383 1.00 0.56 H new ATOM 0 HD1 TYR A 34 -5.856 -0.808 1.673 1.00 1.02 H new ATOM 0 HD2 TYR A 34 -6.616 3.387 1.646 1.00 1.58 H new ATOM 0 HE1 TYR A 34 -7.220 -1.041 3.699 1.00 1.67 H new ATOM 0 HE2 TYR A 34 -7.974 3.152 3.679 1.00 2.24 H new ATOM 0 HH TYR A 34 -8.791 1.783 5.215 1.00 2.97 H new ATOM 519 N HIS A 35 -3.096 3.868 0.159 1.00 0.35 N ATOM 520 CA HIS A 35 -2.745 5.221 0.532 1.00 0.39 C ATOM 521 C HIS A 35 -3.961 6.119 0.350 1.00 0.39 C ATOM 522 O HIS A 35 -4.615 6.070 -0.688 1.00 0.45 O ATOM 523 CB HIS A 35 -1.604 5.728 -0.358 1.00 0.47 C ATOM 524 CG HIS A 35 -0.308 4.969 -0.251 1.00 1.20 C ATOM 525 ND1 HIS A 35 -0.045 3.680 0.090 1.00 2.03 N flip ATOM 526 CD2 HIS A 35 0.913 5.532 -0.561 1.00 1.94 C flip ATOM 527 CE1 HIS A 35 1.311 3.496 -0.025 1.00 2.59 C flip ATOM 528 NE2 HIS A 35 1.864 4.628 -0.420 1.00 2.50 N flip ATOM 0 H HIS A 35 -3.045 3.690 -0.844 1.00 0.35 H new ATOM 0 HA HIS A 35 -2.422 5.237 1.573 1.00 0.39 H new ATOM 0 HB2 HIS A 35 -1.936 5.699 -1.396 1.00 0.47 H new ATOM 0 HB3 HIS A 35 -1.413 6.773 -0.113 1.00 0.47 H new ATOM 0 HD1 HIS A 35 -0.728 2.979 0.378 1.00 2.03 H new ATOM 0 HD2 HIS A 35 1.067 6.555 -0.871 1.00 1.94 H new ATOM 0 HE1 HIS A 35 1.839 2.575 0.175 1.00 2.59 H new ATOM 537 N VAL A 36 -4.243 6.949 1.344 1.00 0.40 N ATOM 538 CA VAL A 36 -5.480 7.719 1.357 1.00 0.47 C ATOM 539 C VAL A 36 -5.391 9.048 0.606 1.00 0.54 C ATOM 540 O VAL A 36 -6.330 9.416 -0.089 1.00 0.62 O ATOM 541 CB VAL A 36 -5.920 7.989 2.803 1.00 0.53 C ATOM 542 CG1 VAL A 36 -6.794 6.859 3.316 1.00 0.59 C ATOM 543 CG2 VAL A 36 -4.704 8.170 3.697 1.00 0.54 C ATOM 0 H VAL A 36 -3.636 7.107 2.148 1.00 0.40 H new ATOM 0 HA VAL A 36 -6.215 7.107 0.834 1.00 0.47 H new ATOM 0 HB VAL A 36 -6.506 8.908 2.821 1.00 0.53 H new ATOM 0 HG11 VAL A 36 -7.095 7.069 4.342 1.00 0.59 H new ATOM 0 HG12 VAL A 36 -7.681 6.771 2.688 1.00 0.59 H new ATOM 0 HG13 VAL A 36 -6.234 5.924 3.286 1.00 0.59 H new ATOM 0 HG21 VAL A 36 -5.029 8.361 4.720 1.00 0.54 H new ATOM 0 HG22 VAL A 36 -4.096 7.265 3.672 1.00 0.54 H new ATOM 0 HG23 VAL A 36 -4.113 9.014 3.341 1.00 0.54 H new ATOM 553 N ILE A 37 -4.281 9.767 0.728 1.00 0.57 N ATOM 554 CA ILE A 37 -4.129 11.029 0.009 1.00 0.67 C ATOM 555 C ILE A 37 -3.950 10.791 -1.479 1.00 0.61 C ATOM 556 O ILE A 37 -4.715 11.277 -2.312 1.00 0.68 O ATOM 557 CB ILE A 37 -2.940 11.867 0.539 1.00 0.80 C ATOM 558 CG1 ILE A 37 -3.312 12.486 1.876 1.00 0.96 C ATOM 559 CG2 ILE A 37 -2.546 12.958 -0.450 1.00 0.87 C ATOM 560 CD1 ILE A 37 -3.292 11.525 3.032 1.00 0.94 C ATOM 0 H ILE A 37 -3.484 9.505 1.308 1.00 0.57 H new ATOM 0 HA ILE A 37 -5.047 11.592 0.180 1.00 0.67 H new ATOM 0 HB ILE A 37 -2.083 11.206 0.665 1.00 0.80 H new ATOM 0 HG12 ILE A 37 -2.624 13.304 2.088 1.00 0.96 H new ATOM 0 HG13 ILE A 37 -4.309 12.920 1.797 1.00 0.96 H new ATOM 0 HG21 ILE A 37 -1.709 13.528 -0.048 1.00 0.87 H new ATOM 0 HG22 ILE A 37 -2.254 12.503 -1.397 1.00 0.87 H new ATOM 0 HG23 ILE A 37 -3.393 13.624 -0.614 1.00 0.87 H new ATOM 0 HD11 ILE A 37 -3.570 12.050 3.946 1.00 0.94 H new ATOM 0 HD12 ILE A 37 -4.001 10.718 2.847 1.00 0.94 H new ATOM 0 HD13 ILE A 37 -2.290 11.109 3.142 1.00 0.94 H new ATOM 572 N THR A 38 -2.940 10.012 -1.789 1.00 0.54 N ATOM 573 CA THR A 38 -2.542 9.775 -3.161 1.00 0.53 C ATOM 574 C THR A 38 -3.437 8.774 -3.887 1.00 0.47 C ATOM 575 O THR A 38 -3.434 8.715 -5.116 1.00 0.51 O ATOM 576 CB THR A 38 -1.087 9.301 -3.210 1.00 0.56 C ATOM 577 OG1 THR A 38 -0.856 8.321 -2.184 1.00 0.53 O ATOM 578 CG2 THR A 38 -0.154 10.479 -3.011 1.00 0.68 C ATOM 0 H THR A 38 -2.370 9.524 -1.099 1.00 0.54 H new ATOM 0 HA THR A 38 -2.648 10.726 -3.683 1.00 0.53 H new ATOM 0 HB THR A 38 -0.894 8.851 -4.184 1.00 0.56 H new ATOM 0 HG1 THR A 38 0.076 8.021 -2.222 1.00 0.53 H new ATOM 0 HG21 THR A 38 0.880 10.135 -3.047 1.00 0.68 H new ATOM 0 HG22 THR A 38 -0.320 11.212 -3.800 1.00 0.68 H new ATOM 0 HG23 THR A 38 -0.350 10.939 -2.042 1.00 0.68 H new ATOM 586 N ARG A 39 -4.194 7.991 -3.114 1.00 0.42 N ATOM 587 CA ARG A 39 -5.053 6.940 -3.664 1.00 0.41 C ATOM 588 C ARG A 39 -4.216 5.868 -4.357 1.00 0.35 C ATOM 589 O ARG A 39 -4.445 5.546 -5.521 1.00 0.40 O ATOM 590 CB ARG A 39 -6.092 7.499 -4.651 1.00 0.53 C ATOM 591 CG ARG A 39 -7.386 7.965 -4.026 1.00 0.83 C ATOM 592 CD ARG A 39 -7.225 9.353 -3.476 1.00 1.37 C ATOM 593 NE ARG A 39 -8.416 9.799 -2.750 1.00 2.08 N ATOM 594 CZ ARG A 39 -8.465 10.887 -1.984 1.00 2.85 C ATOM 595 NH1 ARG A 39 -7.382 11.634 -1.810 1.00 3.22 N ATOM 596 NH2 ARG A 39 -9.604 11.227 -1.400 1.00 3.62 N ATOM 0 H ARG A 39 -4.229 8.067 -2.097 1.00 0.42 H new ATOM 0 HA ARG A 39 -5.589 6.498 -2.824 1.00 0.41 H new ATOM 0 HB2 ARG A 39 -5.645 8.335 -5.189 1.00 0.53 H new ATOM 0 HB3 ARG A 39 -6.320 6.730 -5.389 1.00 0.53 H new ATOM 0 HG2 ARG A 39 -8.183 7.950 -4.769 1.00 0.83 H new ATOM 0 HG3 ARG A 39 -7.680 7.282 -3.229 1.00 0.83 H new ATOM 0 HD2 ARG A 39 -6.363 9.381 -2.809 1.00 1.37 H new ATOM 0 HD3 ARG A 39 -7.019 10.045 -4.293 1.00 1.37 H new ATOM 0 HE ARG A 39 -9.264 9.239 -2.837 1.00 2.08 H new ATOM 0 HH11 ARG A 39 -6.506 11.376 -2.264 1.00 3.22 H new ATOM 0 HH12 ARG A 39 -7.426 12.466 -1.222 1.00 3.22 H new ATOM 0 HH21 ARG A 39 -10.438 10.656 -1.538 1.00 3.62 H new ATOM 0 HH22 ARG A 39 -9.647 12.059 -0.812 1.00 3.62 H new ATOM 610 N GLN A 40 -3.250 5.309 -3.639 1.00 0.30 N ATOM 611 CA GLN A 40 -2.403 4.275 -4.190 1.00 0.31 C ATOM 612 C GLN A 40 -2.617 2.988 -3.424 1.00 0.29 C ATOM 613 O GLN A 40 -3.024 3.017 -2.269 1.00 0.29 O ATOM 614 CB GLN A 40 -0.951 4.679 -4.071 1.00 0.37 C ATOM 615 CG GLN A 40 -0.645 6.049 -4.623 1.00 0.43 C ATOM 616 CD GLN A 40 0.781 6.469 -4.385 1.00 0.54 C ATOM 617 OE1 GLN A 40 1.408 6.067 -3.408 1.00 0.73 O ATOM 618 NE2 GLN A 40 1.293 7.305 -5.267 1.00 0.71 N ATOM 0 H GLN A 40 -3.038 5.559 -2.673 1.00 0.30 H new ATOM 0 HA GLN A 40 -2.656 4.132 -5.240 1.00 0.31 H new ATOM 0 HB2 GLN A 40 -0.662 4.650 -3.020 1.00 0.37 H new ATOM 0 HB3 GLN A 40 -0.337 3.944 -4.591 1.00 0.37 H new ATOM 0 HG2 GLN A 40 -0.848 6.058 -5.694 1.00 0.43 H new ATOM 0 HG3 GLN A 40 -1.315 6.778 -4.166 1.00 0.43 H new ATOM 0 HE21 GLN A 40 0.734 7.612 -6.063 1.00 0.71 H new ATOM 0 HE22 GLN A 40 2.248 7.645 -5.153 1.00 0.71 H new ATOM 627 N THR A 41 -2.348 1.867 -4.053 1.00 0.34 N ATOM 628 CA THR A 41 -2.544 0.582 -3.404 1.00 0.35 C ATOM 629 C THR A 41 -1.669 -0.499 -4.018 1.00 0.48 C ATOM 630 O THR A 41 -1.713 -0.727 -5.225 1.00 0.62 O ATOM 631 CB THR A 41 -4.008 0.134 -3.444 1.00 0.39 C ATOM 632 OG1 THR A 41 -4.130 -1.262 -3.143 1.00 0.48 O ATOM 633 CG2 THR A 41 -4.608 0.442 -4.787 1.00 0.45 C ATOM 0 H THR A 41 -1.995 1.814 -5.008 1.00 0.34 H new ATOM 0 HA THR A 41 -2.253 0.723 -2.363 1.00 0.35 H new ATOM 0 HB THR A 41 -4.555 0.687 -2.681 1.00 0.39 H new ATOM 0 HG1 THR A 41 -3.720 -1.446 -2.272 1.00 0.48 H new ATOM 0 HG21 THR A 41 -5.649 0.119 -4.803 1.00 0.45 H new ATOM 0 HG22 THR A 41 -4.558 1.515 -4.970 1.00 0.45 H new ATOM 0 HG23 THR A 41 -4.053 -0.085 -5.563 1.00 0.45 H new ATOM 641 N GLN A 42 -0.871 -1.140 -3.183 1.00 0.51 N ATOM 642 CA GLN A 42 -0.038 -2.269 -3.599 1.00 0.65 C ATOM 643 C GLN A 42 0.183 -3.212 -2.431 1.00 0.67 C ATOM 644 O GLN A 42 0.338 -2.778 -1.294 1.00 0.74 O ATOM 645 CB GLN A 42 1.333 -1.834 -4.092 1.00 0.90 C ATOM 646 CG GLN A 42 1.337 -0.856 -5.255 1.00 1.09 C ATOM 647 CD GLN A 42 0.952 -1.498 -6.580 1.00 1.70 C ATOM 648 OE1 GLN A 42 1.240 -2.784 -6.730 1.00 2.55 O flip ATOM 649 NE2 GLN A 42 0.403 -0.842 -7.464 1.00 2.06 N flip ATOM 0 H GLN A 42 -0.778 -0.898 -2.197 1.00 0.51 H new ATOM 0 HA GLN A 42 -0.572 -2.756 -4.415 1.00 0.65 H new ATOM 0 HB2 GLN A 42 1.871 -1.381 -3.259 1.00 0.90 H new ATOM 0 HB3 GLN A 42 1.891 -2.723 -4.387 1.00 0.90 H new ATOM 0 HG2 GLN A 42 0.645 -0.042 -5.039 1.00 1.09 H new ATOM 0 HG3 GLN A 42 2.330 -0.415 -5.347 1.00 1.09 H new ATOM 0 HE21 GLN A 42 0.197 0.145 -7.313 1.00 2.06 H new ATOM 0 HE22 GLN A 42 0.154 -1.286 -8.348 1.00 2.06 H new ATOM 658 N TRP A 43 0.162 -4.491 -2.727 1.00 0.77 N ATOM 659 CA TRP A 43 0.467 -5.536 -1.750 1.00 0.94 C ATOM 660 C TRP A 43 1.914 -6.010 -1.865 1.00 1.09 C ATOM 661 O TRP A 43 2.615 -6.188 -0.868 1.00 1.28 O ATOM 662 CB TRP A 43 -0.479 -6.723 -1.960 1.00 1.10 C ATOM 663 CG TRP A 43 -0.002 -8.017 -1.350 1.00 1.93 C ATOM 664 CD1 TRP A 43 0.206 -9.199 -2.008 1.00 2.71 C ATOM 665 CD2 TRP A 43 0.336 -8.261 0.024 1.00 2.83 C ATOM 666 NE1 TRP A 43 0.640 -10.159 -1.129 1.00 3.66 N ATOM 667 CE2 TRP A 43 0.732 -9.608 0.123 1.00 3.72 C ATOM 668 CE3 TRP A 43 0.343 -7.473 1.180 1.00 3.43 C ATOM 669 CZ2 TRP A 43 1.129 -10.180 1.328 1.00 4.80 C ATOM 670 CZ3 TRP A 43 0.737 -8.044 2.373 1.00 4.59 C ATOM 671 CH2 TRP A 43 1.125 -9.384 2.439 1.00 5.14 C ATOM 0 H TRP A 43 -0.067 -4.848 -3.655 1.00 0.77 H new ATOM 0 HA TRP A 43 0.329 -5.116 -0.753 1.00 0.94 H new ATOM 0 HB2 TRP A 43 -1.453 -6.474 -1.538 1.00 1.10 H new ATOM 0 HB3 TRP A 43 -0.623 -6.872 -3.030 1.00 1.10 H new ATOM 0 HD1 TRP A 43 0.051 -9.354 -3.066 1.00 2.71 H new ATOM 0 HE1 TRP A 43 0.859 -11.126 -1.368 1.00 3.66 H new ATOM 0 HE3 TRP A 43 0.045 -6.436 1.139 1.00 3.43 H new ATOM 0 HZ2 TRP A 43 1.430 -11.216 1.383 1.00 4.80 H new ATOM 0 HZ3 TRP A 43 0.745 -7.444 3.271 1.00 4.59 H new ATOM 0 HH2 TRP A 43 1.428 -9.800 3.388 1.00 5.14 H new ATOM 682 N ASP A 44 2.345 -6.184 -3.101 1.00 1.15 N ATOM 683 CA ASP A 44 3.561 -6.942 -3.400 1.00 1.38 C ATOM 684 C ASP A 44 4.870 -6.178 -3.131 1.00 1.54 C ATOM 685 O ASP A 44 5.807 -6.762 -2.581 1.00 1.73 O ATOM 686 CB ASP A 44 3.511 -7.417 -4.852 1.00 1.52 C ATOM 687 CG ASP A 44 4.711 -8.251 -5.246 1.00 1.87 C ATOM 688 OD1 ASP A 44 4.821 -9.406 -4.780 1.00 1.96 O ATOM 689 OD2 ASP A 44 5.534 -7.768 -6.048 1.00 2.22 O ATOM 0 H ASP A 44 1.872 -5.810 -3.924 1.00 1.15 H new ATOM 0 HA ASP A 44 3.577 -7.788 -2.713 1.00 1.38 H new ATOM 0 HB2 ASP A 44 2.604 -8.001 -5.006 1.00 1.52 H new ATOM 0 HB3 ASP A 44 3.447 -6.550 -5.510 1.00 1.52 H new ATOM 694 N PRO A 45 4.987 -4.884 -3.497 1.00 1.54 N ATOM 695 CA PRO A 45 6.205 -4.116 -3.207 1.00 1.74 C ATOM 696 C PRO A 45 6.370 -3.820 -1.715 1.00 1.70 C ATOM 697 O PRO A 45 5.386 -3.671 -0.983 1.00 1.44 O ATOM 698 CB PRO A 45 6.013 -2.816 -3.992 1.00 1.71 C ATOM 699 CG PRO A 45 4.543 -2.682 -4.152 1.00 1.63 C ATOM 700 CD PRO A 45 4.003 -4.081 -4.244 1.00 1.44 C ATOM 0 HA PRO A 45 7.103 -4.667 -3.488 1.00 1.74 H new ATOM 0 HB2 PRO A 45 6.432 -1.965 -3.455 1.00 1.71 H new ATOM 0 HB3 PRO A 45 6.514 -2.861 -4.959 1.00 1.71 H new ATOM 0 HG2 PRO A 45 4.106 -2.151 -3.306 1.00 1.63 H new ATOM 0 HG3 PRO A 45 4.299 -2.111 -5.048 1.00 1.63 H new ATOM 0 HD2 PRO A 45 3.008 -4.156 -3.805 1.00 1.44 H new ATOM 0 HD3 PRO A 45 3.920 -4.411 -5.279 1.00 1.44 H new ATOM 708 N PRO A 46 7.628 -3.770 -1.248 1.00 2.09 N ATOM 709 CA PRO A 46 7.960 -3.421 0.136 1.00 2.19 C ATOM 710 C PRO A 46 7.595 -1.982 0.474 1.00 1.88 C ATOM 711 O PRO A 46 7.350 -1.166 -0.414 1.00 1.83 O ATOM 712 CB PRO A 46 9.474 -3.622 0.227 1.00 2.80 C ATOM 713 CG PRO A 46 9.825 -4.444 -0.959 1.00 2.91 C ATOM 714 CD PRO A 46 8.837 -4.072 -2.027 1.00 2.56 C ATOM 0 HA PRO A 46 7.402 -4.035 0.843 1.00 2.19 H new ATOM 0 HB2 PRO A 46 10.000 -2.667 0.215 1.00 2.80 H new ATOM 0 HB3 PRO A 46 9.750 -4.127 1.153 1.00 2.80 H new ATOM 0 HG2 PRO A 46 10.846 -4.243 -1.285 1.00 2.91 H new ATOM 0 HG3 PRO A 46 9.768 -5.508 -0.728 1.00 2.91 H new ATOM 0 HD2 PRO A 46 9.171 -3.212 -2.608 1.00 2.56 H new ATOM 0 HD3 PRO A 46 8.673 -4.888 -2.731 1.00 2.56 H new ATOM 722 N THR A 47 7.531 -1.690 1.764 1.00 1.90 N ATOM 723 CA THR A 47 7.177 -0.367 2.243 1.00 1.71 C ATOM 724 C THR A 47 8.247 0.673 1.890 1.00 1.61 C ATOM 725 O THR A 47 9.074 0.469 1.001 1.00 1.98 O ATOM 726 CB THR A 47 6.945 -0.406 3.777 1.00 1.96 C ATOM 727 OG1 THR A 47 6.503 0.867 4.277 1.00 2.48 O ATOM 728 CG2 THR A 47 8.211 -0.840 4.501 1.00 2.17 C ATOM 0 H THR A 47 7.723 -2.364 2.505 1.00 1.90 H new ATOM 0 HA THR A 47 6.255 -0.066 1.745 1.00 1.71 H new ATOM 0 HB THR A 47 6.159 -1.136 3.969 1.00 1.96 H new ATOM 0 HG1 THR A 47 6.365 0.808 5.245 1.00 2.48 H new ATOM 0 HG21 THR A 47 8.027 -0.861 5.575 1.00 2.17 H new ATOM 0 HG22 THR A 47 8.500 -1.835 4.163 1.00 2.17 H new ATOM 0 HG23 THR A 47 9.014 -0.135 4.284 1.00 2.17 H new ATOM 736 N TRP A 48 8.220 1.777 2.604 1.00 1.47 N ATOM 737 CA TRP A 48 9.097 2.914 2.333 1.00 1.59 C ATOM 738 C TRP A 48 10.571 2.518 2.402 1.00 2.09 C ATOM 739 O TRP A 48 11.406 3.060 1.677 1.00 2.50 O ATOM 740 CB TRP A 48 8.818 4.037 3.324 1.00 1.58 C ATOM 741 CG TRP A 48 9.464 5.336 2.947 1.00 2.10 C ATOM 742 CD1 TRP A 48 9.530 5.884 1.697 1.00 2.69 C ATOM 743 CD2 TRP A 48 10.128 6.255 3.825 1.00 2.79 C ATOM 744 NE1 TRP A 48 10.203 7.080 1.741 1.00 3.60 N ATOM 745 CE2 TRP A 48 10.576 7.332 3.036 1.00 3.59 C ATOM 746 CE3 TRP A 48 10.387 6.275 5.199 1.00 3.19 C ATOM 747 CZ2 TRP A 48 11.271 8.412 3.575 1.00 4.46 C ATOM 748 CZ3 TRP A 48 11.074 7.350 5.732 1.00 4.04 C ATOM 749 CH2 TRP A 48 11.508 8.405 4.921 1.00 4.57 C ATOM 0 H TRP A 48 7.590 1.920 3.393 1.00 1.47 H new ATOM 0 HA TRP A 48 8.888 3.259 1.320 1.00 1.59 H new ATOM 0 HB2 TRP A 48 7.741 4.184 3.402 1.00 1.58 H new ATOM 0 HB3 TRP A 48 9.171 3.737 4.311 1.00 1.58 H new ATOM 0 HD1 TRP A 48 9.113 5.441 0.804 1.00 2.69 H new ATOM 0 HE1 TRP A 48 10.394 7.683 0.941 1.00 3.60 H new ATOM 0 HE3 TRP A 48 10.056 5.465 5.833 1.00 3.19 H new ATOM 0 HZ2 TRP A 48 11.611 9.226 2.952 1.00 4.46 H new ATOM 0 HZ3 TRP A 48 11.279 7.376 6.792 1.00 4.04 H new ATOM 0 HH2 TRP A 48 12.041 9.231 5.368 1.00 4.57 H new ATOM 760 N GLU A 49 10.885 1.570 3.266 1.00 2.28 N ATOM 761 CA GLU A 49 12.256 1.139 3.450 1.00 2.88 C ATOM 762 C GLU A 49 12.485 -0.260 2.907 1.00 3.01 C ATOM 763 O GLU A 49 11.779 -1.212 3.255 1.00 2.83 O ATOM 764 CB GLU A 49 12.627 1.223 4.917 1.00 3.28 C ATOM 765 CG GLU A 49 12.649 2.652 5.381 1.00 3.50 C ATOM 766 CD GLU A 49 13.106 2.809 6.812 1.00 3.96 C ATOM 767 OE1 GLU A 49 14.329 2.772 7.067 1.00 4.31 O ATOM 768 OE2 GLU A 49 12.240 2.986 7.695 1.00 4.34 O ATOM 0 H GLU A 49 10.206 1.084 3.852 1.00 2.28 H new ATOM 0 HA GLU A 49 12.903 1.807 2.882 1.00 2.88 H new ATOM 0 HB2 GLU A 49 11.912 0.654 5.511 1.00 3.28 H new ATOM 0 HB3 GLU A 49 13.605 0.769 5.076 1.00 3.28 H new ATOM 0 HG2 GLU A 49 13.308 3.228 4.731 1.00 3.50 H new ATOM 0 HG3 GLU A 49 11.650 3.076 5.277 1.00 3.50 H new ATOM 775 N SER A 50 13.497 -0.361 2.063 1.00 3.45 N ATOM 776 CA SER A 50 13.792 -1.583 1.335 1.00 3.65 C ATOM 777 C SER A 50 15.236 -2.012 1.571 1.00 4.15 C ATOM 778 O SER A 50 16.102 -1.172 1.818 1.00 4.51 O ATOM 779 CB SER A 50 13.575 -1.351 -0.162 1.00 3.88 C ATOM 780 OG SER A 50 12.285 -0.831 -0.426 1.00 3.94 O ATOM 0 H SER A 50 14.140 0.405 1.863 1.00 3.45 H new ATOM 0 HA SER A 50 13.126 -2.369 1.691 1.00 3.65 H new ATOM 0 HB2 SER A 50 14.330 -0.660 -0.537 1.00 3.88 H new ATOM 0 HB3 SER A 50 13.707 -2.290 -0.699 1.00 3.88 H new ATOM 0 HG SER A 50 11.988 -1.127 -1.312 1.00 3.94 H new ATOM 786 N PRO A 51 15.512 -3.327 1.506 1.00 4.30 N ATOM 787 CA PRO A 51 16.873 -3.859 1.623 1.00 4.86 C ATOM 788 C PRO A 51 17.783 -3.404 0.493 1.00 5.25 C ATOM 789 O PRO A 51 17.340 -2.744 -0.451 1.00 5.17 O ATOM 790 CB PRO A 51 16.678 -5.378 1.573 1.00 4.95 C ATOM 791 CG PRO A 51 15.359 -5.572 0.911 1.00 4.51 C ATOM 792 CD PRO A 51 14.520 -4.400 1.330 1.00 4.07 C ATOM 0 HA PRO A 51 17.359 -3.509 2.533 1.00 4.86 H new ATOM 0 HB2 PRO A 51 17.477 -5.861 1.011 1.00 4.95 H new ATOM 0 HB3 PRO A 51 16.686 -5.811 2.573 1.00 4.95 H new ATOM 0 HG2 PRO A 51 15.466 -5.609 -0.173 1.00 4.51 H new ATOM 0 HG3 PRO A 51 14.901 -6.512 1.219 1.00 4.51 H new ATOM 0 HD2 PRO A 51 13.779 -4.144 0.573 1.00 4.07 H new ATOM 0 HD3 PRO A 51 13.977 -4.602 2.253 1.00 4.07 H new ATOM 800 N GLY A 52 19.043 -3.801 0.564 1.00 5.81 N ATOM 801 CA GLY A 52 19.964 -3.484 -0.497 1.00 6.31 C ATOM 802 C GLY A 52 19.646 -4.266 -1.758 1.00 6.37 C ATOM 803 O GLY A 52 19.949 -3.831 -2.867 1.00 6.69 O ATOM 0 H GLY A 52 19.440 -4.335 1.336 1.00 5.81 H new ATOM 0 HA2 GLY A 52 19.923 -2.416 -0.709 1.00 6.31 H new ATOM 0 HA3 GLY A 52 20.982 -3.706 -0.176 1.00 6.31 H new ATOM 807 N ASP A 53 19.017 -5.419 -1.578 1.00 6.19 N ATOM 808 CA ASP A 53 18.615 -6.263 -2.697 1.00 6.33 C ATOM 809 C ASP A 53 17.508 -5.600 -3.506 1.00 6.05 C ATOM 810 O ASP A 53 17.479 -5.697 -4.733 1.00 6.38 O ATOM 811 CB ASP A 53 18.127 -7.629 -2.198 1.00 6.31 C ATOM 812 CG ASP A 53 19.188 -8.396 -1.440 1.00 6.39 C ATOM 813 OD1 ASP A 53 19.967 -9.132 -2.078 1.00 6.68 O ATOM 814 OD2 ASP A 53 19.240 -8.274 -0.198 1.00 6.43 O ATOM 0 H ASP A 53 18.772 -5.794 -0.662 1.00 6.19 H new ATOM 0 HA ASP A 53 19.488 -6.403 -3.334 1.00 6.33 H new ATOM 0 HB2 ASP A 53 17.260 -7.485 -1.553 1.00 6.31 H new ATOM 0 HB3 ASP A 53 17.796 -8.223 -3.050 1.00 6.31 H new ATOM 819 N ASP A 54 16.608 -4.918 -2.811 1.00 5.55 N ATOM 820 CA ASP A 54 15.424 -4.340 -3.443 1.00 5.42 C ATOM 821 C ASP A 54 15.730 -2.984 -4.067 1.00 5.70 C ATOM 822 O ASP A 54 15.303 -2.690 -5.187 1.00 6.03 O ATOM 823 CB ASP A 54 14.301 -4.191 -2.415 1.00 4.89 C ATOM 824 CG ASP A 54 13.015 -3.667 -3.026 1.00 5.29 C ATOM 825 OD1 ASP A 54 12.226 -4.473 -3.556 1.00 5.43 O ATOM 826 OD2 ASP A 54 12.792 -2.441 -2.971 1.00 5.73 O ATOM 0 H ASP A 54 16.673 -4.750 -1.807 1.00 5.55 H new ATOM 0 HA ASP A 54 15.108 -5.016 -4.237 1.00 5.42 H new ATOM 0 HB2 ASP A 54 14.110 -5.158 -1.949 1.00 4.89 H new ATOM 0 HB3 ASP A 54 14.625 -3.514 -1.624 1.00 4.89 H new ATOM 831 N ALA A 55 16.478 -2.167 -3.343 1.00 5.71 N ATOM 832 CA ALA A 55 16.778 -0.815 -3.785 1.00 6.11 C ATOM 833 C ALA A 55 17.899 -0.798 -4.817 1.00 6.49 C ATOM 834 O ALA A 55 18.800 -1.636 -4.786 1.00 6.87 O ATOM 835 CB ALA A 55 17.145 0.050 -2.593 1.00 6.51 C ATOM 0 H ALA A 55 16.890 -2.418 -2.444 1.00 5.71 H new ATOM 0 HA ALA A 55 15.885 -0.411 -4.262 1.00 6.11 H new ATOM 0 HB1 ALA A 55 17.368 1.061 -2.932 1.00 6.51 H new ATOM 0 HB2 ALA A 55 16.310 0.078 -1.893 1.00 6.51 H new ATOM 0 HB3 ALA A 55 18.021 -0.368 -2.096 1.00 6.51 H new ATOM 841 N SER A 56 17.833 0.161 -5.723 1.00 6.72 N ATOM 842 CA SER A 56 18.839 0.328 -6.753 1.00 7.37 C ATOM 843 C SER A 56 18.838 1.780 -7.214 1.00 7.87 C ATOM 844 O SER A 56 19.852 2.477 -7.009 1.00 8.29 O ATOM 845 CB SER A 56 18.565 -0.617 -7.931 1.00 7.63 C ATOM 846 OG SER A 56 19.580 -0.525 -8.921 1.00 8.00 O ATOM 847 OXT SER A 56 17.800 2.228 -7.741 1.00 8.04 O ATOM 0 H SER A 56 17.079 0.846 -5.764 1.00 6.72 H new ATOM 0 HA SER A 56 19.820 0.078 -6.349 1.00 7.37 H new ATOM 0 HB2 SER A 56 18.501 -1.643 -7.568 1.00 7.63 H new ATOM 0 HB3 SER A 56 17.599 -0.375 -8.375 1.00 7.63 H new ATOM 0 HG SER A 56 19.377 -1.140 -9.656 1.00 8.00 H new TER 853 SER A 56