USER MOD reduce.3.24.130724 H: found=0, std=0, add=467, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 466 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 51 TYR OH : rot 180:sc= -1.17 USER MOD Set 1.2: A 55 ASN : amide:sc= -2.04 K(o=-3.2,f=-1.2) USER MOD Set 2.1: A 2 SER OG : rot 180:sc= 0.374 USER MOD Set 2.2: A 43 TYR OH : rot -2:sc= 0.405 USER MOD Single : A 1 ASP N :NH3+ -167:sc= 0 (180deg=-0.0732) USER MOD Single : A 6 TYR OH : rot 91:sc= 1 USER MOD Single : A 7 ASN : amide:sc= -0.222 K(o=-0.22,f=-3.9!) USER MOD Single : A 12 GLN : amide:sc= -1.32 K(o=-1.3,f=-2.7) USER MOD Single : A 20 LYS NZ :NH3+ 163:sc= 0 (180deg=-0.306) USER MOD Single : A 22 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.102) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 GLN : amide:sc= -0.326 X(o=-0.33,f=-0.33) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 THR OG1 : rot -34:sc= 0.191 USER MOD Single : A 49 GLN : amide:sc= -0.906 K(o=-0.91,f=-2.9!) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 18.900 0.371 -5.208 1.00 2.80 N ATOM 2 CA ASP A 1 17.846 1.428 -5.184 1.00 2.11 C ATOM 3 C ASP A 1 16.557 0.893 -4.551 1.00 1.49 C ATOM 4 O ASP A 1 15.623 0.525 -5.238 1.00 1.53 O ATOM 5 CB ASP A 1 17.613 1.792 -6.653 1.00 2.62 C ATOM 6 CG ASP A 1 18.828 2.548 -7.207 1.00 3.43 C ATOM 7 OD1 ASP A 1 19.578 3.101 -6.416 1.00 3.88 O ATOM 8 OD2 ASP A 1 18.983 2.570 -8.416 1.00 3.98 O ATOM 0 H1 ASP A 1 19.820 0.803 -5.431 1.00 2.80 H new ATOM 0 H2 ASP A 1 18.951 -0.090 -4.277 1.00 2.80 H new ATOM 0 H3 ASP A 1 18.665 -0.337 -5.933 1.00 2.80 H new ATOM 0 HA ASP A 1 18.149 2.291 -4.591 1.00 2.11 H new ATOM 0 HB2 ASP A 1 17.440 0.888 -7.237 1.00 2.62 H new ATOM 0 HB3 ASP A 1 16.718 2.408 -6.746 1.00 2.62 H new ATOM 14 N SER A 2 16.502 0.859 -3.244 1.00 1.24 N ATOM 15 CA SER A 2 15.274 0.361 -2.546 1.00 1.03 C ATOM 16 C SER A 2 14.098 1.339 -2.727 1.00 0.84 C ATOM 17 O SER A 2 12.975 1.031 -2.375 1.00 0.76 O ATOM 18 CB SER A 2 15.665 0.269 -1.068 1.00 1.50 C ATOM 19 OG SER A 2 14.618 -0.362 -0.341 1.00 1.95 O ATOM 0 H SER A 2 17.257 1.156 -2.626 1.00 1.24 H new ATOM 0 HA SER A 2 14.945 -0.597 -2.949 1.00 1.03 H new ATOM 0 HB2 SER A 2 16.590 -0.297 -0.960 1.00 1.50 H new ATOM 0 HB3 SER A 2 15.852 1.265 -0.667 1.00 1.50 H new ATOM 0 HG SER A 2 14.867 -0.423 0.605 1.00 1.95 H new ATOM 25 N LEU A 3 14.349 2.518 -3.247 1.00 0.82 N ATOM 26 CA LEU A 3 13.248 3.520 -3.422 1.00 0.75 C ATOM 27 C LEU A 3 12.145 2.977 -4.336 1.00 0.60 C ATOM 28 O LEU A 3 10.972 3.149 -4.062 1.00 0.55 O ATOM 29 CB LEU A 3 13.918 4.739 -4.067 1.00 0.85 C ATOM 30 CG LEU A 3 13.138 6.025 -3.743 1.00 1.06 C ATOM 31 CD1 LEU A 3 11.710 5.930 -4.290 1.00 1.23 C ATOM 32 CD2 LEU A 3 13.089 6.241 -2.225 1.00 1.69 C ATOM 0 H LEU A 3 15.269 2.830 -3.558 1.00 0.82 H new ATOM 0 HA LEU A 3 12.772 3.760 -2.472 1.00 0.75 H new ATOM 0 HB2 LEU A 3 14.943 4.829 -3.707 1.00 0.85 H new ATOM 0 HB3 LEU A 3 13.970 4.602 -5.147 1.00 0.85 H new ATOM 0 HG LEU A 3 13.646 6.867 -4.212 1.00 1.06 H new ATOM 0 HD11 LEU A 3 11.168 6.846 -4.054 1.00 1.23 H new ATOM 0 HD12 LEU A 3 11.743 5.796 -5.371 1.00 1.23 H new ATOM 0 HD13 LEU A 3 11.202 5.080 -3.834 1.00 1.23 H new ATOM 0 HD21 LEU A 3 12.535 7.154 -2.005 1.00 1.69 H new ATOM 0 HD22 LEU A 3 12.593 5.393 -1.753 1.00 1.69 H new ATOM 0 HD23 LEU A 3 14.104 6.330 -1.837 1.00 1.69 H new ATOM 44 N VAL A 4 12.502 2.333 -5.421 1.00 0.64 N ATOM 45 CA VAL A 4 11.457 1.791 -6.352 1.00 0.67 C ATOM 46 C VAL A 4 10.481 0.880 -5.597 1.00 0.58 C ATOM 47 O VAL A 4 9.279 0.963 -5.775 1.00 0.52 O ATOM 48 CB VAL A 4 12.217 1.005 -7.429 1.00 0.91 C ATOM 49 CG1 VAL A 4 13.085 1.965 -8.243 1.00 1.52 C ATOM 50 CG2 VAL A 4 13.106 -0.074 -6.792 1.00 1.37 C ATOM 0 H VAL A 4 13.467 2.159 -5.703 1.00 0.64 H new ATOM 0 HA VAL A 4 10.861 2.590 -6.793 1.00 0.67 H new ATOM 0 HB VAL A 4 11.491 0.517 -8.080 1.00 0.91 H new ATOM 0 HG11 VAL A 4 13.625 1.407 -9.008 1.00 1.52 H new ATOM 0 HG12 VAL A 4 12.452 2.714 -8.719 1.00 1.52 H new ATOM 0 HG13 VAL A 4 13.798 2.459 -7.583 1.00 1.52 H new ATOM 0 HG21 VAL A 4 13.635 -0.618 -7.574 1.00 1.37 H new ATOM 0 HG22 VAL A 4 13.829 0.397 -6.125 1.00 1.37 H new ATOM 0 HG23 VAL A 4 12.486 -0.767 -6.223 1.00 1.37 H new ATOM 60 N LEU A 5 10.987 0.030 -4.742 1.00 0.62 N ATOM 61 CA LEU A 5 10.094 -0.871 -3.950 1.00 0.61 C ATOM 62 C LEU A 5 9.152 -0.031 -3.082 1.00 0.46 C ATOM 63 O LEU A 5 7.984 -0.339 -2.932 1.00 0.41 O ATOM 64 CB LEU A 5 11.026 -1.715 -3.073 1.00 0.77 C ATOM 65 CG LEU A 5 11.733 -2.780 -3.927 1.00 1.13 C ATOM 66 CD1 LEU A 5 13.179 -2.351 -4.212 1.00 1.92 C ATOM 67 CD2 LEU A 5 11.743 -4.113 -3.172 1.00 1.49 C ATOM 0 H LEU A 5 11.984 -0.080 -4.557 1.00 0.62 H new ATOM 0 HA LEU A 5 9.475 -1.501 -4.589 1.00 0.61 H new ATOM 0 HB2 LEU A 5 11.765 -1.074 -2.592 1.00 0.77 H new ATOM 0 HB3 LEU A 5 10.455 -2.195 -2.278 1.00 0.77 H new ATOM 0 HG LEU A 5 11.199 -2.892 -4.870 1.00 1.13 H new ATOM 0 HD11 LEU A 5 13.672 -3.112 -4.818 1.00 1.92 H new ATOM 0 HD12 LEU A 5 13.178 -1.403 -4.750 1.00 1.92 H new ATOM 0 HD13 LEU A 5 13.716 -2.233 -3.271 1.00 1.92 H new ATOM 0 HD21 LEU A 5 12.244 -4.870 -3.776 1.00 1.49 H new ATOM 0 HD22 LEU A 5 12.274 -3.992 -2.228 1.00 1.49 H new ATOM 0 HD23 LEU A 5 10.718 -4.427 -2.974 1.00 1.49 H new ATOM 79 N TYR A 6 9.664 1.030 -2.511 1.00 0.44 N ATOM 80 CA TYR A 6 8.821 1.913 -1.643 1.00 0.41 C ATOM 81 C TYR A 6 7.646 2.473 -2.449 1.00 0.32 C ATOM 82 O TYR A 6 6.540 2.592 -1.961 1.00 0.35 O ATOM 83 CB TYR A 6 9.746 3.046 -1.197 1.00 0.54 C ATOM 84 CG TYR A 6 9.197 3.672 0.062 1.00 1.20 C ATOM 85 CD1 TYR A 6 8.053 4.476 0.007 1.00 1.81 C ATOM 86 CD2 TYR A 6 9.830 3.438 1.287 1.00 2.14 C ATOM 87 CE1 TYR A 6 7.543 5.048 1.179 1.00 2.57 C ATOM 88 CE2 TYR A 6 9.321 4.008 2.458 1.00 2.94 C ATOM 89 CZ TYR A 6 8.177 4.813 2.405 1.00 2.97 C ATOM 90 OH TYR A 6 7.674 5.375 3.561 1.00 3.87 O ATOM 0 H TYR A 6 10.635 1.326 -2.608 1.00 0.44 H new ATOM 0 HA TYR A 6 8.403 1.373 -0.793 1.00 0.41 H new ATOM 0 HB2 TYR A 6 10.750 2.662 -1.018 1.00 0.54 H new ATOM 0 HB3 TYR A 6 9.827 3.796 -1.984 1.00 0.54 H new ATOM 0 HD1 TYR A 6 7.564 4.655 -0.939 1.00 1.81 H new ATOM 0 HD2 TYR A 6 10.712 2.817 1.329 1.00 2.14 H new ATOM 0 HE1 TYR A 6 6.661 5.670 1.137 1.00 2.57 H new ATOM 0 HE2 TYR A 6 9.811 3.827 3.404 1.00 2.94 H new ATOM 0 HH TYR A 6 7.033 4.758 3.973 1.00 3.87 H new ATOM 100 N ASN A 7 7.889 2.827 -3.681 1.00 0.33 N ATOM 101 CA ASN A 7 6.800 3.382 -4.538 1.00 0.39 C ATOM 102 C ASN A 7 5.669 2.357 -4.680 1.00 0.35 C ATOM 103 O ASN A 7 4.504 2.705 -4.678 1.00 0.39 O ATOM 104 CB ASN A 7 7.452 3.665 -5.892 1.00 0.53 C ATOM 105 CG ASN A 7 8.422 4.842 -5.753 1.00 0.61 C ATOM 106 OD1 ASN A 7 9.556 4.760 -6.181 1.00 1.12 O ATOM 107 ND2 ASN A 7 8.024 5.940 -5.169 1.00 1.35 N ATOM 0 H ASN A 7 8.800 2.756 -4.135 1.00 0.33 H new ATOM 0 HA ASN A 7 6.359 4.283 -4.112 1.00 0.39 H new ATOM 0 HB2 ASN A 7 7.984 2.781 -6.244 1.00 0.53 H new ATOM 0 HB3 ASN A 7 6.688 3.895 -6.635 1.00 0.53 H new ATOM 0 HD21 ASN A 7 8.665 6.728 -5.073 1.00 1.35 H new ATOM 0 HD22 ASN A 7 7.072 6.010 -4.809 1.00 1.35 H new ATOM 114 N ARG A 8 6.007 1.097 -4.815 1.00 0.35 N ATOM 115 CA ARG A 8 4.951 0.049 -4.975 1.00 0.40 C ATOM 116 C ARG A 8 4.019 0.034 -3.756 1.00 0.33 C ATOM 117 O ARG A 8 2.808 0.078 -3.903 1.00 0.37 O ATOM 118 CB ARG A 8 5.711 -1.276 -5.082 1.00 0.48 C ATOM 119 CG ARG A 8 6.510 -1.314 -6.389 1.00 1.09 C ATOM 120 CD ARG A 8 5.563 -1.529 -7.573 1.00 1.30 C ATOM 121 NE ARG A 8 5.275 -2.991 -7.574 1.00 1.95 N ATOM 122 CZ ARG A 8 6.026 -3.807 -8.264 1.00 2.36 C ATOM 123 NH1 ARG A 8 6.356 -3.509 -9.491 1.00 2.85 N ATOM 124 NH2 ARG A 8 6.442 -4.924 -7.728 1.00 2.93 N ATOM 0 H ARG A 8 6.966 0.750 -4.821 1.00 0.35 H new ATOM 0 HA ARG A 8 4.326 0.233 -5.849 1.00 0.40 H new ATOM 0 HB2 ARG A 8 6.383 -1.390 -4.231 1.00 0.48 H new ATOM 0 HB3 ARG A 8 5.011 -2.111 -5.049 1.00 0.48 H new ATOM 0 HG2 ARG A 8 7.060 -0.381 -6.517 1.00 1.09 H new ATOM 0 HG3 ARG A 8 7.247 -2.116 -6.352 1.00 1.09 H new ATOM 0 HD2 ARG A 8 4.649 -0.946 -7.458 1.00 1.30 H new ATOM 0 HD3 ARG A 8 6.025 -1.217 -8.510 1.00 1.30 H new ATOM 0 HE ARG A 8 4.490 -3.355 -7.035 1.00 1.95 H new ATOM 0 HH11 ARG A 8 6.027 -2.639 -9.911 1.00 2.85 H new ATOM 0 HH12 ARG A 8 6.942 -4.146 -10.030 1.00 2.85 H new ATOM 0 HH21 ARG A 8 6.180 -5.159 -6.771 1.00 2.93 H new ATOM 0 HH22 ARG A 8 7.028 -5.561 -8.267 1.00 2.93 H new ATOM 138 N VAL A 9 4.559 -0.009 -2.555 1.00 0.29 N ATOM 139 CA VAL A 9 3.670 -0.005 -1.355 1.00 0.32 C ATOM 140 C VAL A 9 2.972 1.360 -1.273 1.00 0.29 C ATOM 141 O VAL A 9 1.801 1.460 -0.963 1.00 0.32 O ATOM 142 CB VAL A 9 4.576 -0.260 -0.133 1.00 0.41 C ATOM 143 CG1 VAL A 9 5.277 -1.610 -0.291 1.00 0.79 C ATOM 144 CG2 VAL A 9 5.640 0.833 0.019 1.00 1.07 C ATOM 0 H VAL A 9 5.560 -0.046 -2.361 1.00 0.29 H new ATOM 0 HA VAL A 9 2.896 -0.771 -1.400 1.00 0.32 H new ATOM 0 HB VAL A 9 3.945 -0.255 0.756 1.00 0.41 H new ATOM 0 HG11 VAL A 9 5.917 -1.791 0.572 1.00 0.79 H new ATOM 0 HG12 VAL A 9 4.531 -2.401 -0.361 1.00 0.79 H new ATOM 0 HG13 VAL A 9 5.883 -1.601 -1.197 1.00 0.79 H new ATOM 0 HG21 VAL A 9 6.259 0.619 0.890 1.00 1.07 H new ATOM 0 HG22 VAL A 9 6.266 0.858 -0.873 1.00 1.07 H new ATOM 0 HG23 VAL A 9 5.153 1.800 0.148 1.00 1.07 H new ATOM 154 N ALA A 10 3.699 2.408 -1.565 1.00 0.28 N ATOM 155 CA ALA A 10 3.123 3.791 -1.534 1.00 0.34 C ATOM 156 C ALA A 10 1.978 3.945 -2.546 1.00 0.33 C ATOM 157 O ALA A 10 0.990 4.605 -2.281 1.00 0.36 O ATOM 158 CB ALA A 10 4.287 4.715 -1.907 1.00 0.42 C ATOM 0 H ALA A 10 4.684 2.365 -1.828 1.00 0.28 H new ATOM 0 HA ALA A 10 2.701 4.024 -0.556 1.00 0.34 H new ATOM 0 HB1 ALA A 10 3.945 5.750 -1.906 1.00 0.42 H new ATOM 0 HB2 ALA A 10 5.091 4.598 -1.181 1.00 0.42 H new ATOM 0 HB3 ALA A 10 4.654 4.455 -2.900 1.00 0.42 H new ATOM 164 N VAL A 11 2.125 3.372 -3.716 1.00 0.35 N ATOM 165 CA VAL A 11 1.067 3.515 -4.772 1.00 0.42 C ATOM 166 C VAL A 11 -0.280 2.955 -4.295 1.00 0.41 C ATOM 167 O VAL A 11 -1.291 3.628 -4.375 1.00 0.41 O ATOM 168 CB VAL A 11 1.611 2.706 -5.972 1.00 0.52 C ATOM 169 CG1 VAL A 11 0.511 2.462 -7.018 1.00 0.93 C ATOM 170 CG2 VAL A 11 2.759 3.483 -6.629 1.00 0.95 C ATOM 0 H VAL A 11 2.932 2.810 -3.988 1.00 0.35 H new ATOM 0 HA VAL A 11 0.877 4.558 -5.024 1.00 0.42 H new ATOM 0 HB VAL A 11 1.964 1.742 -5.604 1.00 0.52 H new ATOM 0 HG11 VAL A 11 0.921 1.891 -7.851 1.00 0.93 H new ATOM 0 HG12 VAL A 11 -0.307 1.903 -6.563 1.00 0.93 H new ATOM 0 HG13 VAL A 11 0.137 3.419 -7.383 1.00 0.93 H new ATOM 0 HG21 VAL A 11 3.145 2.915 -7.476 1.00 0.95 H new ATOM 0 HG22 VAL A 11 2.393 4.449 -6.977 1.00 0.95 H new ATOM 0 HG23 VAL A 11 3.556 3.638 -5.902 1.00 0.95 H new ATOM 180 N GLN A 12 -0.311 1.738 -3.815 1.00 0.41 N ATOM 181 CA GLN A 12 -1.614 1.160 -3.356 1.00 0.43 C ATOM 182 C GLN A 12 -2.206 2.005 -2.226 1.00 0.39 C ATOM 183 O GLN A 12 -3.383 2.308 -2.228 1.00 0.41 O ATOM 184 CB GLN A 12 -1.288 -0.249 -2.876 1.00 0.49 C ATOM 185 CG GLN A 12 -0.931 -1.135 -4.073 1.00 0.95 C ATOM 186 CD GLN A 12 -2.140 -1.260 -5.005 1.00 1.11 C ATOM 187 OE1 GLN A 12 -3.250 -1.465 -4.556 1.00 1.61 O ATOM 188 NE2 GLN A 12 -1.967 -1.152 -6.294 1.00 1.84 N ATOM 0 H GLN A 12 0.498 1.124 -3.721 1.00 0.41 H new ATOM 0 HA GLN A 12 -2.358 1.146 -4.153 1.00 0.43 H new ATOM 0 HB2 GLN A 12 -0.456 -0.220 -2.172 1.00 0.49 H new ATOM 0 HB3 GLN A 12 -2.142 -0.668 -2.343 1.00 0.49 H new ATOM 0 HG2 GLN A 12 -0.086 -0.708 -4.614 1.00 0.95 H new ATOM 0 HG3 GLN A 12 -0.623 -2.122 -3.728 1.00 0.95 H new ATOM 0 HE21 GLN A 12 -1.035 -0.980 -6.671 1.00 1.84 H new ATOM 0 HE22 GLN A 12 -2.764 -1.240 -6.925 1.00 1.84 H new ATOM 197 N GLY A 13 -1.399 2.348 -1.243 1.00 0.36 N ATOM 198 CA GLY A 13 -1.874 3.148 -0.055 1.00 0.36 C ATOM 199 C GLY A 13 -2.821 4.267 -0.521 1.00 0.34 C ATOM 200 O GLY A 13 -3.929 4.414 -0.042 1.00 0.34 O ATOM 0 H GLY A 13 -0.409 2.103 -1.212 1.00 0.36 H new ATOM 0 HA2 GLY A 13 -2.388 2.496 0.651 1.00 0.36 H new ATOM 0 HA3 GLY A 13 -1.021 3.577 0.470 1.00 0.36 H new ATOM 204 N ASP A 14 -2.365 5.043 -1.466 1.00 0.35 N ATOM 205 CA ASP A 14 -3.188 6.162 -2.013 1.00 0.36 C ATOM 206 C ASP A 14 -4.422 5.634 -2.753 1.00 0.33 C ATOM 207 O ASP A 14 -5.480 6.233 -2.702 1.00 0.34 O ATOM 208 CB ASP A 14 -2.259 6.904 -2.977 1.00 0.42 C ATOM 209 CG ASP A 14 -1.189 7.665 -2.185 1.00 0.48 C ATOM 210 OD1 ASP A 14 -1.441 7.990 -1.035 1.00 1.12 O ATOM 211 OD2 ASP A 14 -0.136 7.918 -2.747 1.00 1.00 O ATOM 0 H ASP A 14 -1.442 4.948 -1.890 1.00 0.35 H new ATOM 0 HA ASP A 14 -3.563 6.809 -1.220 1.00 0.36 H new ATOM 0 HB2 ASP A 14 -1.786 6.196 -3.658 1.00 0.42 H new ATOM 0 HB3 ASP A 14 -2.834 7.599 -3.589 1.00 0.42 H new ATOM 216 N VAL A 15 -4.295 4.532 -3.455 1.00 0.34 N ATOM 217 CA VAL A 15 -5.470 3.989 -4.213 1.00 0.35 C ATOM 218 C VAL A 15 -6.611 3.676 -3.241 1.00 0.33 C ATOM 219 O VAL A 15 -7.763 3.943 -3.524 1.00 0.32 O ATOM 220 CB VAL A 15 -4.964 2.706 -4.891 1.00 0.40 C ATOM 221 CG1 VAL A 15 -6.121 2.002 -5.613 1.00 0.45 C ATOM 222 CG2 VAL A 15 -3.878 3.065 -5.907 1.00 0.46 C ATOM 0 H VAL A 15 -3.436 3.988 -3.536 1.00 0.34 H new ATOM 0 HA VAL A 15 -5.855 4.699 -4.945 1.00 0.35 H new ATOM 0 HB VAL A 15 -4.556 2.038 -4.133 1.00 0.40 H new ATOM 0 HG11 VAL A 15 -5.753 1.094 -6.091 1.00 0.45 H new ATOM 0 HG12 VAL A 15 -6.897 1.744 -4.892 1.00 0.45 H new ATOM 0 HG13 VAL A 15 -6.536 2.667 -6.370 1.00 0.45 H new ATOM 0 HG21 VAL A 15 -3.517 2.157 -6.390 1.00 0.46 H new ATOM 0 HG22 VAL A 15 -4.292 3.736 -6.660 1.00 0.46 H new ATOM 0 HG23 VAL A 15 -3.051 3.558 -5.396 1.00 0.46 H new ATOM 232 N VAL A 16 -6.298 3.131 -2.093 1.00 0.34 N ATOM 233 CA VAL A 16 -7.369 2.819 -1.096 1.00 0.35 C ATOM 234 C VAL A 16 -8.089 4.124 -0.714 1.00 0.33 C ATOM 235 O VAL A 16 -9.302 4.206 -0.747 1.00 0.33 O ATOM 236 CB VAL A 16 -6.630 2.198 0.104 1.00 0.41 C ATOM 237 CG1 VAL A 16 -7.577 2.044 1.301 1.00 0.70 C ATOM 238 CG2 VAL A 16 -6.099 0.819 -0.296 1.00 0.60 C ATOM 0 H VAL A 16 -5.351 2.889 -1.803 1.00 0.34 H new ATOM 0 HA VAL A 16 -8.130 2.136 -1.473 1.00 0.35 H new ATOM 0 HB VAL A 16 -5.807 2.854 0.389 1.00 0.41 H new ATOM 0 HG11 VAL A 16 -7.036 1.604 2.139 1.00 0.70 H new ATOM 0 HG12 VAL A 16 -7.960 3.023 1.590 1.00 0.70 H new ATOM 0 HG13 VAL A 16 -8.409 1.396 1.026 1.00 0.70 H new ATOM 0 HG21 VAL A 16 -5.574 0.372 0.548 1.00 0.60 H new ATOM 0 HG22 VAL A 16 -6.932 0.178 -0.586 1.00 0.60 H new ATOM 0 HG23 VAL A 16 -5.412 0.923 -1.136 1.00 0.60 H new ATOM 248 N ARG A 17 -7.341 5.142 -0.366 1.00 0.34 N ATOM 249 CA ARG A 17 -7.968 6.451 0.003 1.00 0.36 C ATOM 250 C ARG A 17 -8.778 7.019 -1.174 1.00 0.32 C ATOM 251 O ARG A 17 -9.866 7.532 -0.997 1.00 0.33 O ATOM 252 CB ARG A 17 -6.800 7.383 0.341 1.00 0.41 C ATOM 253 CG ARG A 17 -7.351 8.720 0.845 1.00 1.01 C ATOM 254 CD ARG A 17 -6.193 9.663 1.187 1.00 1.36 C ATOM 255 NE ARG A 17 -6.835 10.820 1.874 1.00 1.99 N ATOM 256 CZ ARG A 17 -6.698 12.027 1.394 1.00 2.51 C ATOM 257 NH1 ARG A 17 -7.319 12.372 0.300 1.00 3.15 N ATOM 258 NH2 ARG A 17 -5.941 12.893 2.011 1.00 2.93 N ATOM 0 H ARG A 17 -6.322 5.124 -0.321 1.00 0.34 H new ATOM 0 HA ARG A 17 -8.659 6.341 0.839 1.00 0.36 H new ATOM 0 HB2 ARG A 17 -6.165 6.928 1.101 1.00 0.41 H new ATOM 0 HB3 ARG A 17 -6.179 7.541 -0.541 1.00 0.41 H new ATOM 0 HG2 ARG A 17 -7.987 9.172 0.084 1.00 1.01 H new ATOM 0 HG3 ARG A 17 -7.973 8.559 1.726 1.00 1.01 H new ATOM 0 HD2 ARG A 17 -5.463 9.175 1.833 1.00 1.36 H new ATOM 0 HD3 ARG A 17 -5.663 9.980 0.289 1.00 1.36 H new ATOM 0 HE ARG A 17 -7.383 10.669 2.721 1.00 1.99 H new ATOM 0 HH11 ARG A 17 -7.914 11.698 -0.183 1.00 3.15 H new ATOM 0 HH12 ARG A 17 -7.210 13.315 -0.072 1.00 3.15 H new ATOM 0 HH21 ARG A 17 -5.456 12.627 2.868 1.00 2.93 H new ATOM 0 HH22 ARG A 17 -5.834 13.836 1.636 1.00 2.93 H new ATOM 272 N GLU A 18 -8.241 6.949 -2.370 1.00 0.32 N ATOM 273 CA GLU A 18 -8.965 7.503 -3.564 1.00 0.33 C ATOM 274 C GLU A 18 -10.295 6.782 -3.784 1.00 0.30 C ATOM 275 O GLU A 18 -11.310 7.396 -4.054 1.00 0.35 O ATOM 276 CB GLU A 18 -8.036 7.251 -4.752 1.00 0.39 C ATOM 277 CG GLU A 18 -8.566 7.998 -5.983 1.00 1.06 C ATOM 278 CD GLU A 18 -7.553 7.921 -7.135 1.00 1.56 C ATOM 279 OE1 GLU A 18 -6.447 7.453 -6.910 1.00 2.12 O ATOM 280 OE2 GLU A 18 -7.902 8.338 -8.227 1.00 2.23 O ATOM 0 H GLU A 18 -7.332 6.532 -2.573 1.00 0.32 H new ATOM 0 HA GLU A 18 -9.196 8.560 -3.431 1.00 0.33 H new ATOM 0 HB2 GLU A 18 -7.027 7.588 -4.516 1.00 0.39 H new ATOM 0 HB3 GLU A 18 -7.975 6.183 -4.960 1.00 0.39 H new ATOM 0 HG2 GLU A 18 -9.516 7.566 -6.297 1.00 1.06 H new ATOM 0 HG3 GLU A 18 -8.758 9.040 -5.729 1.00 1.06 H new ATOM 287 N LEU A 19 -10.285 5.483 -3.682 1.00 0.28 N ATOM 288 CA LEU A 19 -11.539 4.693 -3.897 1.00 0.32 C ATOM 289 C LEU A 19 -12.614 5.110 -2.889 1.00 0.36 C ATOM 290 O LEU A 19 -13.782 5.215 -3.214 1.00 0.42 O ATOM 291 CB LEU A 19 -11.132 3.243 -3.656 1.00 0.34 C ATOM 292 CG LEU A 19 -10.216 2.767 -4.785 1.00 0.43 C ATOM 293 CD1 LEU A 19 -9.616 1.410 -4.414 1.00 1.02 C ATOM 294 CD2 LEU A 19 -11.021 2.630 -6.078 1.00 0.69 C ATOM 0 H LEU A 19 -9.460 4.927 -3.458 1.00 0.28 H new ATOM 0 HA LEU A 19 -11.956 4.849 -4.892 1.00 0.32 H new ATOM 0 HB2 LEU A 19 -10.620 3.154 -2.698 1.00 0.34 H new ATOM 0 HB3 LEU A 19 -12.018 2.611 -3.604 1.00 0.34 H new ATOM 0 HG LEU A 19 -9.417 3.493 -4.932 1.00 0.43 H new ATOM 0 HD11 LEU A 19 -8.963 1.069 -5.217 1.00 1.02 H new ATOM 0 HD12 LEU A 19 -9.040 1.506 -3.494 1.00 1.02 H new ATOM 0 HD13 LEU A 19 -10.417 0.686 -4.266 1.00 1.02 H new ATOM 0 HD21 LEU A 19 -10.366 2.291 -6.880 1.00 0.69 H new ATOM 0 HD22 LEU A 19 -11.822 1.905 -5.933 1.00 0.69 H new ATOM 0 HD23 LEU A 19 -11.450 3.596 -6.344 1.00 0.69 H new ATOM 306 N LYS A 20 -12.216 5.342 -1.671 1.00 0.39 N ATOM 307 CA LYS A 20 -13.180 5.751 -0.611 1.00 0.51 C ATOM 308 C LYS A 20 -13.747 7.124 -0.940 1.00 0.57 C ATOM 309 O LYS A 20 -14.926 7.377 -0.773 1.00 0.67 O ATOM 310 CB LYS A 20 -12.374 5.783 0.688 1.00 0.59 C ATOM 311 CG LYS A 20 -13.268 5.345 1.849 1.00 0.84 C ATOM 312 CD LYS A 20 -13.574 3.850 1.713 1.00 1.09 C ATOM 313 CE LYS A 20 -14.187 3.328 3.015 1.00 1.44 C ATOM 314 NZ LYS A 20 -15.533 3.961 3.089 1.00 2.08 N ATOM 0 H LYS A 20 -11.248 5.265 -1.359 1.00 0.39 H new ATOM 0 HA LYS A 20 -14.025 5.067 -0.529 1.00 0.51 H new ATOM 0 HB2 LYS A 20 -11.510 5.123 0.610 1.00 0.59 H new ATOM 0 HB3 LYS A 20 -11.992 6.788 0.867 1.00 0.59 H new ATOM 0 HG2 LYS A 20 -12.772 5.542 2.800 1.00 0.84 H new ATOM 0 HG3 LYS A 20 -14.194 5.920 1.847 1.00 0.84 H new ATOM 0 HD2 LYS A 20 -14.262 3.684 0.884 1.00 1.09 H new ATOM 0 HD3 LYS A 20 -12.660 3.301 1.484 1.00 1.09 H new ATOM 0 HE2 LYS A 20 -14.262 2.241 3.008 1.00 1.44 H new ATOM 0 HE3 LYS A 20 -13.576 3.599 3.876 1.00 1.44 H new ATOM 0 HZ1 LYS A 20 -16.120 3.448 3.777 1.00 2.08 H new ATOM 0 HZ2 LYS A 20 -15.435 4.952 3.388 1.00 2.08 H new ATOM 0 HZ3 LYS A 20 -15.985 3.925 2.153 1.00 2.08 H new ATOM 328 N ALA A 21 -12.915 8.009 -1.429 1.00 0.55 N ATOM 329 CA ALA A 21 -13.401 9.371 -1.799 1.00 0.67 C ATOM 330 C ALA A 21 -14.483 9.237 -2.871 1.00 0.69 C ATOM 331 O ALA A 21 -15.373 10.060 -2.972 1.00 0.81 O ATOM 332 CB ALA A 21 -12.180 10.110 -2.352 1.00 0.67 C ATOM 0 H ALA A 21 -11.921 7.846 -1.588 1.00 0.55 H new ATOM 0 HA ALA A 21 -13.832 9.908 -0.954 1.00 0.67 H new ATOM 0 HB1 ALA A 21 -12.467 11.120 -2.644 1.00 0.67 H new ATOM 0 HB2 ALA A 21 -11.407 10.160 -1.585 1.00 0.67 H new ATOM 0 HB3 ALA A 21 -11.795 9.577 -3.221 1.00 0.67 H new ATOM 338 N LYS A 22 -14.424 8.183 -3.655 1.00 0.62 N ATOM 339 CA LYS A 22 -15.471 7.982 -4.702 1.00 0.71 C ATOM 340 C LYS A 22 -16.687 7.238 -4.129 1.00 0.74 C ATOM 341 O LYS A 22 -17.553 6.815 -4.868 1.00 0.81 O ATOM 342 CB LYS A 22 -14.820 7.161 -5.816 1.00 0.73 C ATOM 343 CG LYS A 22 -13.785 8.017 -6.551 1.00 1.07 C ATOM 344 CD LYS A 22 -13.350 7.304 -7.838 1.00 1.07 C ATOM 345 CE LYS A 22 -12.669 5.971 -7.501 1.00 1.91 C ATOM 346 NZ LYS A 22 -11.322 6.050 -8.133 1.00 2.11 N ATOM 0 H LYS A 22 -13.703 7.463 -3.614 1.00 0.62 H new ATOM 0 HA LYS A 22 -15.833 8.940 -5.075 1.00 0.71 H new ATOM 0 HB2 LYS A 22 -14.342 6.276 -5.397 1.00 0.73 H new ATOM 0 HB3 LYS A 22 -15.580 6.812 -6.515 1.00 0.73 H new ATOM 0 HG2 LYS A 22 -14.208 8.993 -6.789 1.00 1.07 H new ATOM 0 HG3 LYS A 22 -12.921 8.192 -5.910 1.00 1.07 H new ATOM 0 HD2 LYS A 22 -14.217 7.127 -8.475 1.00 1.07 H new ATOM 0 HD3 LYS A 22 -12.665 7.939 -8.400 1.00 1.07 H new ATOM 0 HE2 LYS A 22 -12.591 5.830 -6.423 1.00 1.91 H new ATOM 0 HE3 LYS A 22 -13.239 5.128 -7.892 1.00 1.91 H new ATOM 0 HZ1 LYS A 22 -10.733 5.263 -7.794 1.00 2.11 H new ATOM 0 HZ2 LYS A 22 -11.419 5.989 -9.167 1.00 2.11 H new ATOM 0 HZ3 LYS A 22 -10.872 6.953 -7.880 1.00 2.11 H new ATOM 360 N LYS A 23 -16.758 7.065 -2.821 1.00 0.72 N ATOM 361 CA LYS A 23 -17.921 6.348 -2.193 1.00 0.79 C ATOM 362 C LYS A 23 -18.044 4.926 -2.743 1.00 0.77 C ATOM 363 O LYS A 23 -19.097 4.318 -2.686 1.00 0.85 O ATOM 364 CB LYS A 23 -19.165 7.158 -2.551 1.00 0.91 C ATOM 365 CG LYS A 23 -19.033 8.577 -1.996 1.00 0.97 C ATOM 366 CD LYS A 23 -19.045 8.528 -0.468 1.00 1.26 C ATOM 367 CE LYS A 23 -19.092 9.952 0.091 1.00 1.53 C ATOM 368 NZ LYS A 23 -19.332 9.781 1.552 1.00 2.28 N ATOM 0 H LYS A 23 -16.054 7.393 -2.160 1.00 0.72 H new ATOM 0 HA LYS A 23 -17.791 6.265 -1.114 1.00 0.79 H new ATOM 0 HB2 LYS A 23 -19.291 7.191 -3.633 1.00 0.91 H new ATOM 0 HB3 LYS A 23 -20.054 6.678 -2.141 1.00 0.91 H new ATOM 0 HG2 LYS A 23 -18.108 9.033 -2.349 1.00 0.97 H new ATOM 0 HG3 LYS A 23 -19.852 9.198 -2.357 1.00 0.97 H new ATOM 0 HD2 LYS A 23 -19.908 7.961 -0.119 1.00 1.26 H new ATOM 0 HD3 LYS A 23 -18.156 8.013 -0.104 1.00 1.26 H new ATOM 0 HE2 LYS A 23 -18.158 10.482 -0.097 1.00 1.53 H new ATOM 0 HE3 LYS A 23 -19.887 10.534 -0.375 1.00 1.53 H new ATOM 0 HZ1 LYS A 23 -19.377 10.715 2.008 1.00 2.28 H new ATOM 0 HZ2 LYS A 23 -20.231 9.280 1.700 1.00 2.28 H new ATOM 0 HZ3 LYS A 23 -18.555 9.229 1.969 1.00 2.28 H new ATOM 382 N ALA A 24 -16.977 4.393 -3.269 1.00 0.68 N ATOM 383 CA ALA A 24 -17.015 3.003 -3.824 1.00 0.70 C ATOM 384 C ALA A 24 -17.434 2.011 -2.726 1.00 0.71 C ATOM 385 O ALA A 24 -17.336 2.323 -1.556 1.00 0.71 O ATOM 386 CB ALA A 24 -15.583 2.713 -4.277 1.00 0.62 C ATOM 0 H ALA A 24 -16.073 4.860 -3.341 1.00 0.68 H new ATOM 0 HA ALA A 24 -17.729 2.906 -4.641 1.00 0.70 H new ATOM 0 HB1 ALA A 24 -15.531 1.708 -4.697 1.00 0.62 H new ATOM 0 HB2 ALA A 24 -15.287 3.439 -5.034 1.00 0.62 H new ATOM 0 HB3 ALA A 24 -14.910 2.785 -3.423 1.00 0.62 H new ATOM 392 N PRO A 25 -17.895 0.846 -3.128 1.00 0.77 N ATOM 393 CA PRO A 25 -18.327 -0.165 -2.135 1.00 0.82 C ATOM 394 C PRO A 25 -17.106 -0.793 -1.471 1.00 0.71 C ATOM 395 O PRO A 25 -15.993 -0.642 -1.936 1.00 0.60 O ATOM 396 CB PRO A 25 -19.066 -1.206 -2.973 1.00 0.93 C ATOM 397 CG PRO A 25 -18.488 -1.079 -4.346 1.00 0.91 C ATOM 398 CD PRO A 25 -18.054 0.358 -4.511 1.00 0.84 C ATOM 0 HA PRO A 25 -18.944 0.252 -1.340 1.00 0.82 H new ATOM 0 HB2 PRO A 25 -18.919 -2.210 -2.574 1.00 0.93 H new ATOM 0 HB3 PRO A 25 -20.140 -1.019 -2.978 1.00 0.93 H new ATOM 0 HG2 PRO A 25 -17.642 -1.754 -4.472 1.00 0.91 H new ATOM 0 HG3 PRO A 25 -19.226 -1.348 -5.102 1.00 0.91 H new ATOM 0 HD2 PRO A 25 -17.121 0.431 -5.069 1.00 0.84 H new ATOM 0 HD3 PRO A 25 -18.798 0.939 -5.056 1.00 0.84 H new ATOM 406 N LYS A 26 -17.309 -1.523 -0.403 1.00 0.76 N ATOM 407 CA LYS A 26 -16.159 -2.199 0.281 1.00 0.68 C ATOM 408 C LYS A 26 -15.370 -3.054 -0.720 1.00 0.60 C ATOM 409 O LYS A 26 -14.210 -3.355 -0.514 1.00 0.52 O ATOM 410 CB LYS A 26 -16.793 -3.081 1.357 1.00 0.82 C ATOM 411 CG LYS A 26 -17.344 -2.204 2.482 1.00 0.93 C ATOM 412 CD LYS A 26 -16.178 -1.609 3.274 1.00 1.22 C ATOM 413 CE LYS A 26 -16.712 -0.878 4.508 1.00 1.61 C ATOM 414 NZ LYS A 26 -16.798 0.553 4.102 1.00 2.00 N ATOM 0 H LYS A 26 -18.221 -1.681 0.026 1.00 0.76 H new ATOM 0 HA LYS A 26 -15.457 -1.481 0.706 1.00 0.68 H new ATOM 0 HB2 LYS A 26 -17.594 -3.680 0.924 1.00 0.82 H new ATOM 0 HB3 LYS A 26 -16.053 -3.776 1.754 1.00 0.82 H new ATOM 0 HG2 LYS A 26 -17.962 -1.407 2.068 1.00 0.93 H new ATOM 0 HG3 LYS A 26 -17.982 -2.794 3.140 1.00 0.93 H new ATOM 0 HD2 LYS A 26 -15.491 -2.399 3.577 1.00 1.22 H new ATOM 0 HD3 LYS A 26 -15.614 -0.919 2.646 1.00 1.22 H new ATOM 0 HE2 LYS A 26 -17.688 -1.264 4.804 1.00 1.61 H new ATOM 0 HE3 LYS A 26 -16.046 -1.007 5.362 1.00 1.61 H new ATOM 0 HZ1 LYS A 26 -17.157 1.119 4.898 1.00 2.00 H new ATOM 0 HZ2 LYS A 26 -15.853 0.895 3.833 1.00 2.00 H new ATOM 0 HZ3 LYS A 26 -17.444 0.646 3.292 1.00 2.00 H new ATOM 428 N GLU A 27 -15.999 -3.446 -1.803 1.00 0.66 N ATOM 429 CA GLU A 27 -15.306 -4.283 -2.830 1.00 0.65 C ATOM 430 C GLU A 27 -14.027 -3.583 -3.312 1.00 0.56 C ATOM 431 O GLU A 27 -12.980 -4.194 -3.421 1.00 0.55 O ATOM 432 CB GLU A 27 -16.313 -4.384 -3.983 1.00 0.78 C ATOM 433 CG GLU A 27 -15.732 -5.236 -5.113 1.00 1.25 C ATOM 434 CD GLU A 27 -16.724 -5.329 -6.283 1.00 1.61 C ATOM 435 OE1 GLU A 27 -17.815 -4.790 -6.171 1.00 2.22 O ATOM 436 OE2 GLU A 27 -16.369 -5.937 -7.280 1.00 2.08 O ATOM 0 H GLU A 27 -16.970 -3.219 -2.019 1.00 0.66 H new ATOM 0 HA GLU A 27 -15.011 -5.258 -2.441 1.00 0.65 H new ATOM 0 HB2 GLU A 27 -17.244 -4.825 -3.626 1.00 0.78 H new ATOM 0 HB3 GLU A 27 -16.554 -3.388 -4.355 1.00 0.78 H new ATOM 0 HG2 GLU A 27 -14.794 -4.802 -5.458 1.00 1.25 H new ATOM 0 HG3 GLU A 27 -15.503 -6.235 -4.742 1.00 1.25 H new ATOM 443 N ASP A 28 -14.110 -2.308 -3.602 1.00 0.53 N ATOM 444 CA ASP A 28 -12.903 -1.564 -4.079 1.00 0.49 C ATOM 445 C ASP A 28 -11.907 -1.342 -2.940 1.00 0.39 C ATOM 446 O ASP A 28 -10.709 -1.458 -3.124 1.00 0.36 O ATOM 447 CB ASP A 28 -13.435 -0.219 -4.582 1.00 0.52 C ATOM 448 CG ASP A 28 -14.226 -0.413 -5.884 1.00 0.68 C ATOM 449 OD1 ASP A 28 -14.106 -1.469 -6.486 1.00 1.46 O ATOM 450 OD2 ASP A 28 -14.932 0.506 -6.264 1.00 1.05 O ATOM 0 H ASP A 28 -14.961 -1.750 -3.529 1.00 0.53 H new ATOM 0 HA ASP A 28 -12.373 -2.118 -4.854 1.00 0.49 H new ATOM 0 HB2 ASP A 28 -14.074 0.234 -3.824 1.00 0.52 H new ATOM 0 HB3 ASP A 28 -12.606 0.468 -4.751 1.00 0.52 H new ATOM 455 N VAL A 29 -12.390 -1.014 -1.769 1.00 0.37 N ATOM 456 CA VAL A 29 -11.466 -0.770 -0.619 1.00 0.32 C ATOM 457 C VAL A 29 -10.794 -2.079 -0.193 1.00 0.29 C ATOM 458 O VAL A 29 -9.595 -2.134 0.002 1.00 0.27 O ATOM 459 CB VAL A 29 -12.345 -0.220 0.510 1.00 0.38 C ATOM 460 CG1 VAL A 29 -11.470 0.108 1.722 1.00 0.57 C ATOM 461 CG2 VAL A 29 -13.055 1.053 0.041 1.00 0.65 C ATOM 0 H VAL A 29 -13.382 -0.905 -1.559 1.00 0.37 H new ATOM 0 HA VAL A 29 -10.669 -0.073 -0.879 1.00 0.32 H new ATOM 0 HB VAL A 29 -13.088 -0.969 0.784 1.00 0.38 H new ATOM 0 HG11 VAL A 29 -12.094 0.499 2.526 1.00 0.57 H new ATOM 0 HG12 VAL A 29 -10.965 -0.796 2.062 1.00 0.57 H new ATOM 0 HG13 VAL A 29 -10.727 0.855 1.443 1.00 0.57 H new ATOM 0 HG21 VAL A 29 -13.678 1.440 0.847 1.00 0.65 H new ATOM 0 HG22 VAL A 29 -12.313 1.802 -0.236 1.00 0.65 H new ATOM 0 HG23 VAL A 29 -13.679 0.824 -0.823 1.00 0.65 H new ATOM 471 N ASP A 30 -11.562 -3.128 -0.039 1.00 0.34 N ATOM 472 CA ASP A 30 -10.974 -4.435 0.387 1.00 0.37 C ATOM 473 C ASP A 30 -9.928 -4.920 -0.622 1.00 0.34 C ATOM 474 O ASP A 30 -8.848 -5.342 -0.253 1.00 0.34 O ATOM 475 CB ASP A 30 -12.155 -5.410 0.432 1.00 0.45 C ATOM 476 CG ASP A 30 -13.076 -5.055 1.603 1.00 0.51 C ATOM 477 OD1 ASP A 30 -12.578 -4.546 2.594 1.00 1.02 O ATOM 478 OD2 ASP A 30 -14.265 -5.305 1.490 1.00 1.33 O ATOM 0 H ASP A 30 -12.571 -3.136 -0.190 1.00 0.34 H new ATOM 0 HA ASP A 30 -10.468 -4.352 1.349 1.00 0.37 H new ATOM 0 HB2 ASP A 30 -12.710 -5.367 -0.505 1.00 0.45 H new ATOM 0 HB3 ASP A 30 -11.791 -6.432 0.540 1.00 0.45 H new ATOM 483 N ALA A 31 -10.242 -4.868 -1.890 1.00 0.36 N ATOM 484 CA ALA A 31 -9.267 -5.331 -2.924 1.00 0.38 C ATOM 485 C ALA A 31 -8.001 -4.476 -2.892 1.00 0.33 C ATOM 486 O ALA A 31 -6.898 -4.988 -2.858 1.00 0.36 O ATOM 487 CB ALA A 31 -9.989 -5.173 -4.263 1.00 0.46 C ATOM 0 H ALA A 31 -11.131 -4.525 -2.255 1.00 0.36 H new ATOM 0 HA ALA A 31 -8.954 -6.361 -2.752 1.00 0.38 H new ATOM 0 HB1 ALA A 31 -9.332 -5.495 -5.071 1.00 0.46 H new ATOM 0 HB2 ALA A 31 -10.892 -5.784 -4.264 1.00 0.46 H new ATOM 0 HB3 ALA A 31 -10.259 -4.127 -4.410 1.00 0.46 H new ATOM 493 N ALA A 32 -8.156 -3.178 -2.912 1.00 0.32 N ATOM 494 CA ALA A 32 -6.960 -2.281 -2.894 1.00 0.34 C ATOM 495 C ALA A 32 -6.197 -2.438 -1.578 1.00 0.31 C ATOM 496 O ALA A 32 -4.981 -2.504 -1.567 1.00 0.36 O ATOM 497 CB ALA A 32 -7.512 -0.862 -3.032 1.00 0.39 C ATOM 0 H ALA A 32 -9.057 -2.700 -2.940 1.00 0.32 H new ATOM 0 HA ALA A 32 -6.260 -2.519 -3.695 1.00 0.34 H new ATOM 0 HB1 ALA A 32 -6.688 -0.149 -3.026 1.00 0.39 H new ATOM 0 HB2 ALA A 32 -8.061 -0.775 -3.970 1.00 0.39 H new ATOM 0 HB3 ALA A 32 -8.182 -0.649 -2.199 1.00 0.39 H new ATOM 503 N VAL A 33 -6.897 -2.511 -0.469 1.00 0.26 N ATOM 504 CA VAL A 33 -6.195 -2.677 0.837 1.00 0.29 C ATOM 505 C VAL A 33 -5.549 -4.068 0.868 1.00 0.31 C ATOM 506 O VAL A 33 -4.447 -4.242 1.350 1.00 0.35 O ATOM 507 CB VAL A 33 -7.279 -2.455 1.930 1.00 0.31 C ATOM 508 CG1 VAL A 33 -7.991 -3.752 2.353 1.00 0.55 C ATOM 509 CG2 VAL A 33 -6.624 -1.827 3.162 1.00 0.57 C ATOM 0 H VAL A 33 -7.914 -2.463 -0.415 1.00 0.26 H new ATOM 0 HA VAL A 33 -5.384 -1.968 1.003 1.00 0.29 H new ATOM 0 HB VAL A 33 -8.035 -1.798 1.499 1.00 0.31 H new ATOM 0 HG11 VAL A 33 -8.734 -3.526 3.118 1.00 0.55 H new ATOM 0 HG12 VAL A 33 -8.484 -4.195 1.488 1.00 0.55 H new ATOM 0 HG13 VAL A 33 -7.260 -4.454 2.754 1.00 0.55 H new ATOM 0 HG21 VAL A 33 -7.377 -1.668 3.933 1.00 0.57 H new ATOM 0 HG22 VAL A 33 -5.850 -2.494 3.542 1.00 0.57 H new ATOM 0 HG23 VAL A 33 -6.177 -0.871 2.889 1.00 0.57 H new ATOM 519 N LYS A 34 -6.224 -5.050 0.322 1.00 0.30 N ATOM 520 CA LYS A 34 -5.650 -6.429 0.275 1.00 0.34 C ATOM 521 C LYS A 34 -4.339 -6.393 -0.513 1.00 0.35 C ATOM 522 O LYS A 34 -3.376 -7.063 -0.190 1.00 0.38 O ATOM 523 CB LYS A 34 -6.698 -7.286 -0.439 1.00 0.35 C ATOM 524 CG LYS A 34 -6.210 -8.734 -0.509 1.00 1.04 C ATOM 525 CD LYS A 34 -7.313 -9.619 -1.093 1.00 1.51 C ATOM 526 CE LYS A 34 -6.803 -11.058 -1.209 1.00 2.23 C ATOM 527 NZ LYS A 34 -8.001 -11.866 -1.576 1.00 2.82 N ATOM 0 H LYS A 34 -7.150 -4.954 -0.094 1.00 0.30 H new ATOM 0 HA LYS A 34 -5.429 -6.831 1.264 1.00 0.34 H new ATOM 0 HB2 LYS A 34 -7.648 -7.236 0.093 1.00 0.35 H new ATOM 0 HB3 LYS A 34 -6.875 -6.902 -1.443 1.00 0.35 H new ATOM 0 HG2 LYS A 34 -5.314 -8.797 -1.126 1.00 1.04 H new ATOM 0 HG3 LYS A 34 -5.937 -9.085 0.486 1.00 1.04 H new ATOM 0 HD2 LYS A 34 -8.197 -9.585 -0.456 1.00 1.51 H new ATOM 0 HD3 LYS A 34 -7.612 -9.247 -2.073 1.00 1.51 H new ATOM 0 HE2 LYS A 34 -6.024 -11.140 -1.967 1.00 2.23 H new ATOM 0 HE3 LYS A 34 -6.370 -11.400 -0.269 1.00 2.23 H new ATOM 0 HZ1 LYS A 34 -7.729 -12.865 -1.673 1.00 2.82 H new ATOM 0 HZ2 LYS A 34 -8.723 -11.774 -0.833 1.00 2.82 H new ATOM 0 HZ3 LYS A 34 -8.388 -11.523 -2.478 1.00 2.82 H new ATOM 541 N GLN A 35 -4.312 -5.598 -1.552 1.00 0.36 N ATOM 542 CA GLN A 35 -3.083 -5.479 -2.393 1.00 0.40 C ATOM 543 C GLN A 35 -1.918 -4.982 -1.538 1.00 0.41 C ATOM 544 O GLN A 35 -0.810 -5.465 -1.647 1.00 0.40 O ATOM 545 CB GLN A 35 -3.443 -4.430 -3.453 1.00 0.47 C ATOM 546 CG GLN A 35 -2.463 -4.502 -4.627 1.00 0.56 C ATOM 547 CD GLN A 35 -2.549 -5.878 -5.292 1.00 1.04 C ATOM 548 OE1 GLN A 35 -3.605 -6.291 -5.728 1.00 1.73 O ATOM 549 NE2 GLN A 35 -1.473 -6.609 -5.388 1.00 1.71 N ATOM 0 H GLN A 35 -5.096 -5.021 -1.856 1.00 0.36 H new ATOM 0 HA GLN A 35 -2.781 -6.429 -2.834 1.00 0.40 H new ATOM 0 HB2 GLN A 35 -4.460 -4.597 -3.809 1.00 0.47 H new ATOM 0 HB3 GLN A 35 -3.419 -3.434 -3.011 1.00 0.47 H new ATOM 0 HG2 GLN A 35 -2.693 -3.722 -5.353 1.00 0.56 H new ATOM 0 HG3 GLN A 35 -1.447 -4.321 -4.276 1.00 0.56 H new ATOM 0 HE21 GLN A 35 -0.586 -6.262 -5.022 1.00 1.71 H new ATOM 0 HE22 GLN A 35 -1.518 -7.528 -5.829 1.00 1.71 H new ATOM 558 N LEU A 36 -2.174 -4.031 -0.679 1.00 0.47 N ATOM 559 CA LEU A 36 -1.092 -3.495 0.206 1.00 0.55 C ATOM 560 C LEU A 36 -0.500 -4.605 1.070 1.00 0.52 C ATOM 561 O LEU A 36 0.696 -4.655 1.291 1.00 0.53 O ATOM 562 CB LEU A 36 -1.765 -2.457 1.098 1.00 0.72 C ATOM 563 CG LEU A 36 -1.882 -1.137 0.359 1.00 0.59 C ATOM 564 CD1 LEU A 36 -2.819 -0.201 1.125 1.00 1.53 C ATOM 565 CD2 LEU A 36 -0.494 -0.505 0.264 1.00 1.26 C ATOM 0 H LEU A 36 -3.089 -3.599 -0.550 1.00 0.47 H new ATOM 0 HA LEU A 36 -0.278 -3.070 -0.381 1.00 0.55 H new ATOM 0 HB2 LEU A 36 -2.754 -2.806 1.394 1.00 0.72 H new ATOM 0 HB3 LEU A 36 -1.187 -2.322 2.012 1.00 0.72 H new ATOM 0 HG LEU A 36 -2.285 -1.305 -0.640 1.00 0.59 H new ATOM 0 HD11 LEU A 36 -2.902 0.747 0.593 1.00 1.53 H new ATOM 0 HD12 LEU A 36 -3.805 -0.659 1.206 1.00 1.53 H new ATOM 0 HD13 LEU A 36 -2.419 -0.023 2.123 1.00 1.53 H new ATOM 0 HD21 LEU A 36 -0.562 0.445 -0.265 1.00 1.26 H new ATOM 0 HD22 LEU A 36 -0.102 -0.335 1.267 1.00 1.26 H new ATOM 0 HD23 LEU A 36 0.174 -1.175 -0.277 1.00 1.26 H new ATOM 577 N LEU A 37 -1.327 -5.489 1.572 1.00 0.51 N ATOM 578 CA LEU A 37 -0.806 -6.589 2.440 1.00 0.53 C ATOM 579 C LEU A 37 0.231 -7.411 1.677 1.00 0.47 C ATOM 580 O LEU A 37 1.257 -7.780 2.219 1.00 0.48 O ATOM 581 CB LEU A 37 -2.024 -7.436 2.790 1.00 0.59 C ATOM 582 CG LEU A 37 -2.934 -6.653 3.740 1.00 0.75 C ATOM 583 CD1 LEU A 37 -4.267 -7.386 3.898 1.00 1.36 C ATOM 584 CD2 LEU A 37 -2.258 -6.531 5.108 1.00 1.24 C ATOM 0 H LEU A 37 -2.335 -5.496 1.419 1.00 0.51 H new ATOM 0 HA LEU A 37 -0.312 -6.212 3.336 1.00 0.53 H new ATOM 0 HB2 LEU A 37 -2.569 -7.701 1.884 1.00 0.59 H new ATOM 0 HB3 LEU A 37 -1.709 -8.369 3.257 1.00 0.59 H new ATOM 0 HG LEU A 37 -3.113 -5.659 3.329 1.00 0.75 H new ATOM 0 HD11 LEU A 37 -4.912 -6.826 4.575 1.00 1.36 H new ATOM 0 HD12 LEU A 37 -4.751 -7.475 2.925 1.00 1.36 H new ATOM 0 HD13 LEU A 37 -4.089 -8.381 4.307 1.00 1.36 H new ATOM 0 HD21 LEU A 37 -2.905 -5.974 5.785 1.00 1.24 H new ATOM 0 HD22 LEU A 37 -2.078 -7.526 5.515 1.00 1.24 H new ATOM 0 HD23 LEU A 37 -1.309 -6.006 4.999 1.00 1.24 H new ATOM 596 N SER A 38 -0.013 -7.676 0.419 1.00 0.41 N ATOM 597 CA SER A 38 0.984 -8.449 -0.383 1.00 0.39 C ATOM 598 C SER A 38 2.298 -7.666 -0.464 1.00 0.37 C ATOM 599 O SER A 38 3.373 -8.230 -0.376 1.00 0.37 O ATOM 600 CB SER A 38 0.364 -8.608 -1.771 1.00 0.42 C ATOM 601 OG SER A 38 -0.788 -9.435 -1.677 1.00 1.31 O ATOM 0 H SER A 38 -0.853 -7.393 -0.085 1.00 0.41 H new ATOM 0 HA SER A 38 1.209 -9.418 0.062 1.00 0.39 H new ATOM 0 HB2 SER A 38 0.094 -7.633 -2.176 1.00 0.42 H new ATOM 0 HB3 SER A 38 1.087 -9.048 -2.457 1.00 0.42 H new ATOM 0 HG SER A 38 -1.190 -9.538 -2.565 1.00 1.31 H new ATOM 607 N LEU A 39 2.213 -6.367 -0.628 1.00 0.39 N ATOM 608 CA LEU A 39 3.454 -5.537 -0.711 1.00 0.43 C ATOM 609 C LEU A 39 4.167 -5.556 0.638 1.00 0.44 C ATOM 610 O LEU A 39 5.344 -5.849 0.727 1.00 0.42 O ATOM 611 CB LEU A 39 2.994 -4.107 -1.052 1.00 0.54 C ATOM 612 CG LEU A 39 2.078 -4.091 -2.290 1.00 0.57 C ATOM 613 CD1 LEU A 39 1.834 -2.644 -2.715 1.00 0.72 C ATOM 614 CD2 LEU A 39 2.728 -4.848 -3.456 1.00 0.61 C ATOM 0 H LEU A 39 1.339 -5.848 -0.708 1.00 0.39 H new ATOM 0 HA LEU A 39 4.147 -5.915 -1.463 1.00 0.43 H new ATOM 0 HB2 LEU A 39 2.464 -3.681 -0.200 1.00 0.54 H new ATOM 0 HB3 LEU A 39 3.865 -3.477 -1.234 1.00 0.54 H new ATOM 0 HG LEU A 39 1.137 -4.577 -2.033 1.00 0.57 H new ATOM 0 HD11 LEU A 39 1.186 -2.627 -3.591 1.00 0.72 H new ATOM 0 HD12 LEU A 39 1.356 -2.101 -1.900 1.00 0.72 H new ATOM 0 HD13 LEU A 39 2.785 -2.171 -2.958 1.00 0.72 H new ATOM 0 HD21 LEU A 39 2.064 -4.824 -4.320 1.00 0.61 H new ATOM 0 HD22 LEU A 39 3.676 -4.375 -3.713 1.00 0.61 H new ATOM 0 HD23 LEU A 39 2.906 -5.883 -3.164 1.00 0.61 H new ATOM 626 N LYS A 40 3.450 -5.259 1.691 1.00 0.55 N ATOM 627 CA LYS A 40 4.065 -5.270 3.052 1.00 0.65 C ATOM 628 C LYS A 40 4.585 -6.671 3.372 1.00 0.60 C ATOM 629 O LYS A 40 5.634 -6.834 3.963 1.00 0.64 O ATOM 630 CB LYS A 40 2.930 -4.906 4.007 1.00 0.85 C ATOM 631 CG LYS A 40 2.484 -3.466 3.753 1.00 1.33 C ATOM 632 CD LYS A 40 1.348 -3.111 4.713 1.00 1.42 C ATOM 633 CE LYS A 40 1.927 -2.774 6.088 1.00 2.23 C ATOM 634 NZ LYS A 40 0.741 -2.564 6.964 1.00 2.38 N ATOM 0 H LYS A 40 2.462 -5.008 1.667 1.00 0.55 H new ATOM 0 HA LYS A 40 4.904 -4.579 3.131 1.00 0.65 H new ATOM 0 HB2 LYS A 40 2.091 -5.587 3.866 1.00 0.85 H new ATOM 0 HB3 LYS A 40 3.261 -5.018 5.040 1.00 0.85 H new ATOM 0 HG2 LYS A 40 3.322 -2.783 3.895 1.00 1.33 H new ATOM 0 HG3 LYS A 40 2.152 -3.353 2.721 1.00 1.33 H new ATOM 0 HD2 LYS A 40 0.783 -2.262 4.327 1.00 1.42 H new ATOM 0 HD3 LYS A 40 0.652 -3.946 4.795 1.00 1.42 H new ATOM 0 HE2 LYS A 40 2.555 -3.583 6.461 1.00 2.23 H new ATOM 0 HE3 LYS A 40 2.550 -1.881 6.046 1.00 2.23 H new ATOM 0 HZ1 LYS A 40 1.058 -2.328 7.926 1.00 2.38 H new ATOM 0 HZ2 LYS A 40 0.166 -1.784 6.588 1.00 2.38 H new ATOM 0 HZ3 LYS A 40 0.171 -3.433 6.990 1.00 2.38 H new ATOM 648 N ALA A 41 3.839 -7.680 2.995 1.00 0.59 N ATOM 649 CA ALA A 41 4.260 -9.084 3.283 1.00 0.64 C ATOM 650 C ALA A 41 5.603 -9.399 2.628 1.00 0.59 C ATOM 651 O ALA A 41 6.448 -10.033 3.227 1.00 0.67 O ATOM 652 CB ALA A 41 3.162 -9.969 2.687 1.00 0.69 C ATOM 0 H ALA A 41 2.953 -7.590 2.498 1.00 0.59 H new ATOM 0 HA ALA A 41 4.387 -9.249 4.353 1.00 0.64 H new ATOM 0 HB1 ALA A 41 3.405 -11.017 2.861 1.00 0.69 H new ATOM 0 HB2 ALA A 41 2.209 -9.734 3.160 1.00 0.69 H new ATOM 0 HB3 ALA A 41 3.090 -9.787 1.615 1.00 0.69 H new ATOM 658 N GLU A 42 5.807 -8.979 1.403 1.00 0.52 N ATOM 659 CA GLU A 42 7.104 -9.285 0.723 1.00 0.59 C ATOM 660 C GLU A 42 8.251 -8.487 1.356 1.00 0.61 C ATOM 661 O GLU A 42 9.329 -9.007 1.575 1.00 0.73 O ATOM 662 CB GLU A 42 6.897 -8.862 -0.733 1.00 0.61 C ATOM 663 CG GLU A 42 5.899 -9.814 -1.404 1.00 0.68 C ATOM 664 CD GLU A 42 5.671 -9.411 -2.869 1.00 1.22 C ATOM 665 OE1 GLU A 42 6.347 -8.508 -3.339 1.00 1.90 O ATOM 666 OE2 GLU A 42 4.821 -10.019 -3.499 1.00 1.79 O ATOM 0 H GLU A 42 5.139 -8.443 0.849 1.00 0.52 H new ATOM 0 HA GLU A 42 7.372 -10.338 0.812 1.00 0.59 H new ATOM 0 HB2 GLU A 42 6.525 -7.838 -0.776 1.00 0.61 H new ATOM 0 HB3 GLU A 42 7.847 -8.879 -1.267 1.00 0.61 H new ATOM 0 HG2 GLU A 42 6.274 -10.836 -1.356 1.00 0.68 H new ATOM 0 HG3 GLU A 42 4.952 -9.797 -0.864 1.00 0.68 H new ATOM 673 N TYR A 43 8.030 -7.229 1.637 1.00 0.56 N ATOM 674 CA TYR A 43 9.110 -6.385 2.243 1.00 0.66 C ATOM 675 C TYR A 43 9.555 -6.905 3.622 1.00 0.73 C ATOM 676 O TYR A 43 10.736 -7.021 3.893 1.00 0.86 O ATOM 677 CB TYR A 43 8.512 -4.972 2.370 1.00 0.69 C ATOM 678 CG TYR A 43 9.428 -3.933 1.736 1.00 0.83 C ATOM 679 CD1 TYR A 43 10.826 -4.072 1.796 1.00 1.68 C ATOM 680 CD2 TYR A 43 8.871 -2.814 1.106 1.00 1.42 C ATOM 681 CE1 TYR A 43 11.655 -3.103 1.225 1.00 1.98 C ATOM 682 CE2 TYR A 43 9.702 -1.844 0.533 1.00 1.65 C ATOM 683 CZ TYR A 43 11.094 -1.988 0.593 1.00 1.59 C ATOM 684 OH TYR A 43 11.913 -1.031 0.027 1.00 2.03 O ATOM 0 H TYR A 43 7.147 -6.746 1.473 1.00 0.56 H new ATOM 0 HA TYR A 43 10.003 -6.403 1.618 1.00 0.66 H new ATOM 0 HB2 TYR A 43 7.534 -4.942 1.889 1.00 0.69 H new ATOM 0 HB3 TYR A 43 8.357 -4.732 3.422 1.00 0.69 H new ATOM 0 HD1 TYR A 43 11.261 -4.931 2.285 1.00 1.68 H new ATOM 0 HD2 TYR A 43 7.798 -2.699 1.062 1.00 1.42 H new ATOM 0 HE1 TYR A 43 12.728 -3.215 1.271 1.00 1.98 H new ATOM 0 HE2 TYR A 43 9.269 -0.984 0.044 1.00 1.65 H new ATOM 0 HH TYR A 43 12.851 -1.269 0.184 1.00 2.03 H new ATOM 694 N LYS A 44 8.624 -7.181 4.505 1.00 0.73 N ATOM 695 CA LYS A 44 9.001 -7.650 5.881 1.00 0.89 C ATOM 696 C LYS A 44 9.813 -8.948 5.827 1.00 0.98 C ATOM 697 O LYS A 44 10.546 -9.261 6.746 1.00 1.13 O ATOM 698 CB LYS A 44 7.675 -7.864 6.623 1.00 0.95 C ATOM 699 CG LYS A 44 6.849 -8.950 5.928 1.00 1.37 C ATOM 700 CD LYS A 44 5.620 -9.280 6.780 1.00 1.45 C ATOM 701 CE LYS A 44 4.700 -8.059 6.854 1.00 2.00 C ATOM 702 NZ LYS A 44 3.402 -8.585 7.360 1.00 2.12 N ATOM 0 H LYS A 44 7.621 -7.103 4.335 1.00 0.73 H new ATOM 0 HA LYS A 44 9.634 -6.921 6.387 1.00 0.89 H new ATOM 0 HB2 LYS A 44 7.870 -8.151 7.656 1.00 0.95 H new ATOM 0 HB3 LYS A 44 7.112 -6.931 6.652 1.00 0.95 H new ATOM 0 HG2 LYS A 44 6.539 -8.610 4.940 1.00 1.37 H new ATOM 0 HG3 LYS A 44 7.454 -9.845 5.782 1.00 1.37 H new ATOM 0 HD2 LYS A 44 5.084 -10.126 6.350 1.00 1.45 H new ATOM 0 HD3 LYS A 44 5.929 -9.575 7.783 1.00 1.45 H new ATOM 0 HE2 LYS A 44 5.105 -7.299 7.522 1.00 2.00 H new ATOM 0 HE3 LYS A 44 4.583 -7.593 5.876 1.00 2.00 H new ATOM 0 HZ1 LYS A 44 2.718 -7.805 7.438 1.00 2.12 H new ATOM 0 HZ2 LYS A 44 3.037 -9.301 6.700 1.00 2.12 H new ATOM 0 HZ3 LYS A 44 3.543 -9.016 8.296 1.00 2.12 H new ATOM 716 N GLU A 45 9.687 -9.704 4.768 1.00 0.96 N ATOM 717 CA GLU A 45 10.454 -10.984 4.670 1.00 1.12 C ATOM 718 C GLU A 45 11.962 -10.721 4.733 1.00 1.23 C ATOM 719 O GLU A 45 12.692 -11.467 5.359 1.00 1.40 O ATOM 720 CB GLU A 45 10.058 -11.593 3.325 1.00 1.12 C ATOM 721 CG GLU A 45 8.608 -12.072 3.405 1.00 1.13 C ATOM 722 CD GLU A 45 8.555 -13.433 4.102 1.00 1.70 C ATOM 723 OE1 GLU A 45 8.714 -14.432 3.421 1.00 2.07 O ATOM 724 OE2 GLU A 45 8.360 -13.453 5.306 1.00 2.41 O ATOM 0 H GLU A 45 9.089 -9.493 3.969 1.00 0.96 H new ATOM 0 HA GLU A 45 10.227 -11.657 5.497 1.00 1.12 H new ATOM 0 HB2 GLU A 45 10.168 -10.855 2.530 1.00 1.12 H new ATOM 0 HB3 GLU A 45 10.717 -12.426 3.080 1.00 1.12 H new ATOM 0 HG2 GLU A 45 8.005 -11.348 3.953 1.00 1.13 H new ATOM 0 HG3 GLU A 45 8.184 -12.148 2.404 1.00 1.13 H new ATOM 731 N LYS A 46 12.440 -9.677 4.095 1.00 1.19 N ATOM 732 CA LYS A 46 13.907 -9.400 4.139 1.00 1.38 C ATOM 733 C LYS A 46 14.336 -8.989 5.555 1.00 1.48 C ATOM 734 O LYS A 46 15.161 -9.643 6.165 1.00 1.64 O ATOM 735 CB LYS A 46 14.147 -8.260 3.146 1.00 1.36 C ATOM 736 CG LYS A 46 13.768 -8.720 1.736 1.00 1.34 C ATOM 737 CD LYS A 46 14.009 -7.579 0.746 1.00 1.84 C ATOM 738 CE LYS A 46 13.631 -8.034 -0.666 1.00 1.81 C ATOM 739 NZ LYS A 46 13.650 -6.791 -1.487 1.00 2.31 N ATOM 0 H LYS A 46 11.884 -9.015 3.554 1.00 1.19 H new ATOM 0 HA LYS A 46 14.490 -10.283 3.878 1.00 1.38 H new ATOM 0 HB2 LYS A 46 13.555 -7.389 3.427 1.00 1.36 H new ATOM 0 HB3 LYS A 46 15.193 -7.956 3.171 1.00 1.36 H new ATOM 0 HG2 LYS A 46 14.360 -9.591 1.455 1.00 1.34 H new ATOM 0 HG3 LYS A 46 12.721 -9.024 1.710 1.00 1.34 H new ATOM 0 HD2 LYS A 46 13.418 -6.708 1.029 1.00 1.84 H new ATOM 0 HD3 LYS A 46 15.056 -7.276 0.773 1.00 1.84 H new ATOM 0 HE2 LYS A 46 14.339 -8.770 -1.047 1.00 1.81 H new ATOM 0 HE3 LYS A 46 12.647 -8.502 -0.680 1.00 1.81 H new ATOM 0 HZ1 LYS A 46 13.401 -7.021 -2.470 1.00 2.31 H new ATOM 0 HZ2 LYS A 46 12.961 -6.112 -1.105 1.00 2.31 H new ATOM 0 HZ3 LYS A 46 14.601 -6.372 -1.460 1.00 2.31 H new ATOM 753 N THR A 47 13.789 -7.915 6.087 1.00 1.46 N ATOM 754 CA THR A 47 14.184 -7.480 7.469 1.00 1.61 C ATOM 755 C THR A 47 13.133 -6.546 8.099 1.00 1.64 C ATOM 756 O THR A 47 13.475 -5.522 8.661 1.00 1.83 O ATOM 757 CB THR A 47 15.507 -6.730 7.278 1.00 1.71 C ATOM 758 OG1 THR A 47 16.423 -7.550 6.567 1.00 2.51 O ATOM 759 CG2 THR A 47 16.099 -6.375 8.642 1.00 1.98 C ATOM 0 H THR A 47 13.093 -7.327 5.628 1.00 1.46 H new ATOM 0 HA THR A 47 14.271 -8.333 8.142 1.00 1.61 H new ATOM 0 HB THR A 47 15.322 -5.816 6.713 1.00 1.71 H new ATOM 0 HG1 THR A 47 16.286 -8.487 6.818 1.00 2.51 H new ATOM 0 HG21 THR A 47 17.040 -5.842 8.503 1.00 1.98 H new ATOM 0 HG22 THR A 47 15.400 -5.741 9.188 1.00 1.98 H new ATOM 0 HG23 THR A 47 16.280 -7.288 9.209 1.00 1.98 H new ATOM 767 N GLY A 48 11.866 -6.868 8.001 1.00 1.53 N ATOM 768 CA GLY A 48 10.823 -5.965 8.589 1.00 1.65 C ATOM 769 C GLY A 48 10.829 -4.636 7.833 1.00 1.57 C ATOM 770 O GLY A 48 10.753 -3.572 8.419 1.00 1.86 O ATOM 0 H GLY A 48 11.510 -7.708 7.545 1.00 1.53 H new ATOM 0 HA2 GLY A 48 9.840 -6.432 8.522 1.00 1.65 H new ATOM 0 HA3 GLY A 48 11.024 -5.797 9.647 1.00 1.65 H new ATOM 774 N GLN A 49 10.941 -4.697 6.538 1.00 1.30 N ATOM 775 CA GLN A 49 10.982 -3.458 5.707 1.00 1.38 C ATOM 776 C GLN A 49 9.598 -3.132 5.143 1.00 1.33 C ATOM 777 O GLN A 49 9.469 -2.537 4.092 1.00 1.59 O ATOM 778 CB GLN A 49 11.935 -3.816 4.589 1.00 1.34 C ATOM 779 CG GLN A 49 13.354 -3.923 5.153 1.00 1.56 C ATOM 780 CD GLN A 49 14.330 -4.286 4.034 1.00 2.10 C ATOM 781 OE1 GLN A 49 14.093 -5.208 3.280 1.00 2.70 O ATOM 782 NE2 GLN A 49 15.427 -3.593 3.895 1.00 2.50 N ATOM 0 H GLN A 49 11.007 -5.566 6.009 1.00 1.30 H new ATOM 0 HA GLN A 49 11.292 -2.580 6.274 1.00 1.38 H new ATOM 0 HB2 GLN A 49 11.640 -4.761 4.132 1.00 1.34 H new ATOM 0 HB3 GLN A 49 11.898 -3.058 3.807 1.00 1.34 H new ATOM 0 HG2 GLN A 49 13.646 -2.977 5.610 1.00 1.56 H new ATOM 0 HG3 GLN A 49 13.388 -4.680 5.937 1.00 1.56 H new ATOM 0 HE21 GLN A 49 15.625 -2.819 4.529 1.00 2.50 H new ATOM 0 HE22 GLN A 49 16.086 -3.826 3.152 1.00 2.50 H new ATOM 791 N GLU A 50 8.570 -3.527 5.836 1.00 1.22 N ATOM 792 CA GLU A 50 7.168 -3.260 5.360 1.00 1.34 C ATOM 793 C GLU A 50 6.974 -1.769 5.038 1.00 1.37 C ATOM 794 O GLU A 50 7.881 -0.969 5.174 1.00 1.68 O ATOM 795 CB GLU A 50 6.259 -3.674 6.525 1.00 1.52 C ATOM 796 CG GLU A 50 6.625 -2.882 7.788 1.00 1.63 C ATOM 797 CD GLU A 50 5.714 -3.296 8.952 1.00 1.95 C ATOM 798 OE1 GLU A 50 4.669 -3.876 8.696 1.00 2.37 O ATOM 799 OE2 GLU A 50 6.078 -3.022 10.084 1.00 2.32 O ATOM 0 H GLU A 50 8.632 -4.029 6.722 1.00 1.22 H new ATOM 0 HA GLU A 50 6.943 -3.811 4.447 1.00 1.34 H new ATOM 0 HB2 GLU A 50 5.216 -3.495 6.264 1.00 1.52 H new ATOM 0 HB3 GLU A 50 6.361 -4.743 6.714 1.00 1.52 H new ATOM 0 HG2 GLU A 50 7.668 -3.062 8.050 1.00 1.63 H new ATOM 0 HG3 GLU A 50 6.524 -1.813 7.599 1.00 1.63 H new ATOM 806 N TYR A 51 5.803 -1.405 4.582 1.00 1.36 N ATOM 807 CA TYR A 51 5.537 0.023 4.207 1.00 1.46 C ATOM 808 C TYR A 51 5.844 0.978 5.371 1.00 1.37 C ATOM 809 O TYR A 51 5.064 1.122 6.294 1.00 1.51 O ATOM 810 CB TYR A 51 4.040 0.054 3.850 1.00 1.76 C ATOM 811 CG TYR A 51 3.568 1.478 3.635 1.00 1.54 C ATOM 812 CD1 TYR A 51 4.231 2.309 2.725 1.00 1.93 C ATOM 813 CD2 TYR A 51 2.467 1.963 4.351 1.00 2.01 C ATOM 814 CE1 TYR A 51 3.793 3.624 2.530 1.00 2.22 C ATOM 815 CE2 TYR A 51 2.029 3.277 4.157 1.00 2.28 C ATOM 816 CZ TYR A 51 2.692 4.108 3.247 1.00 2.18 C ATOM 817 OH TYR A 51 2.262 5.405 3.056 1.00 2.77 O ATOM 0 H TYR A 51 5.013 -2.037 4.451 1.00 1.36 H new ATOM 0 HA TYR A 51 6.170 0.353 3.383 1.00 1.46 H new ATOM 0 HB2 TYR A 51 3.864 -0.532 2.948 1.00 1.76 H new ATOM 0 HB3 TYR A 51 3.461 -0.409 4.649 1.00 1.76 H new ATOM 0 HD1 TYR A 51 5.081 1.936 2.173 1.00 1.93 H new ATOM 0 HD2 TYR A 51 1.955 1.322 5.054 1.00 2.01 H new ATOM 0 HE1 TYR A 51 4.304 4.265 1.827 1.00 2.22 H new ATOM 0 HE2 TYR A 51 1.179 3.650 4.709 1.00 2.28 H new ATOM 0 HH TYR A 51 1.487 5.581 3.630 1.00 2.77 H new ATOM 827 N LYS A 52 6.964 1.653 5.304 1.00 1.79 N ATOM 828 CA LYS A 52 7.321 2.633 6.373 1.00 1.97 C ATOM 829 C LYS A 52 6.387 3.852 6.273 1.00 1.79 C ATOM 830 O LYS A 52 5.841 4.115 5.219 1.00 1.93 O ATOM 831 CB LYS A 52 8.771 3.027 6.093 1.00 2.70 C ATOM 832 CG LYS A 52 9.683 1.831 6.385 1.00 3.42 C ATOM 833 CD LYS A 52 11.106 2.320 6.685 1.00 3.91 C ATOM 834 CE LYS A 52 11.995 2.111 5.454 1.00 4.50 C ATOM 835 NZ LYS A 52 13.144 3.043 5.641 1.00 5.01 N ATOM 0 H LYS A 52 7.648 1.567 4.552 1.00 1.79 H new ATOM 0 HA LYS A 52 7.214 2.223 7.377 1.00 1.97 H new ATOM 0 HB2 LYS A 52 8.882 3.339 5.054 1.00 2.70 H new ATOM 0 HB3 LYS A 52 9.056 3.877 6.713 1.00 2.70 H new ATOM 0 HG2 LYS A 52 9.297 1.267 7.234 1.00 3.42 H new ATOM 0 HG3 LYS A 52 9.694 1.154 5.531 1.00 3.42 H new ATOM 0 HD2 LYS A 52 11.088 3.375 6.958 1.00 3.91 H new ATOM 0 HD3 LYS A 52 11.515 1.777 7.537 1.00 3.91 H new ATOM 0 HE2 LYS A 52 12.334 1.077 5.383 1.00 4.50 H new ATOM 0 HE3 LYS A 52 11.453 2.333 4.534 1.00 4.50 H new ATOM 0 HZ1 LYS A 52 13.796 2.956 4.836 1.00 5.01 H new ATOM 0 HZ2 LYS A 52 12.793 4.020 5.698 1.00 5.01 H new ATOM 0 HZ3 LYS A 52 13.646 2.804 6.520 1.00 5.01 H new ATOM 849 N PRO A 53 6.218 4.559 7.368 1.00 2.16 N ATOM 850 CA PRO A 53 5.324 5.743 7.363 1.00 2.66 C ATOM 851 C PRO A 53 5.993 6.948 6.690 1.00 2.84 C ATOM 852 O PRO A 53 7.084 6.856 6.162 1.00 3.45 O ATOM 853 CB PRO A 53 5.080 6.013 8.840 1.00 3.38 C ATOM 854 CG PRO A 53 6.264 5.436 9.553 1.00 3.44 C ATOM 855 CD PRO A 53 6.823 4.333 8.690 1.00 2.72 C ATOM 0 HA PRO A 53 4.405 5.570 6.803 1.00 2.66 H new ATOM 0 HB2 PRO A 53 4.988 7.082 9.034 1.00 3.38 H new ATOM 0 HB3 PRO A 53 4.154 5.547 9.176 1.00 3.38 H new ATOM 0 HG2 PRO A 53 7.017 6.204 9.728 1.00 3.44 H new ATOM 0 HG3 PRO A 53 5.972 5.048 10.529 1.00 3.44 H new ATOM 0 HD2 PRO A 53 7.911 4.379 8.642 1.00 2.72 H new ATOM 0 HD3 PRO A 53 6.563 3.350 9.083 1.00 2.72 H new ATOM 863 N GLY A 54 5.332 8.079 6.710 1.00 2.67 N ATOM 864 CA GLY A 54 5.897 9.310 6.078 1.00 2.91 C ATOM 865 C GLY A 54 5.826 9.236 4.546 1.00 2.78 C ATOM 866 O GLY A 54 6.305 10.122 3.864 1.00 3.07 O ATOM 0 H GLY A 54 4.416 8.202 7.142 1.00 2.67 H new ATOM 0 HA2 GLY A 54 5.348 10.185 6.427 1.00 2.91 H new ATOM 0 HA3 GLY A 54 6.934 9.438 6.390 1.00 2.91 H new ATOM 870 N ASN A 55 5.227 8.202 3.991 1.00 2.55 N ATOM 871 CA ASN A 55 5.125 8.088 2.496 1.00 2.74 C ATOM 872 C ASN A 55 6.519 8.182 1.843 1.00 2.67 C ATOM 873 O ASN A 55 7.499 8.438 2.515 1.00 2.81 O ATOM 874 CB ASN A 55 4.245 9.271 2.053 1.00 3.37 C ATOM 875 CG ASN A 55 2.885 8.761 1.569 1.00 3.63 C ATOM 876 OD1 ASN A 55 2.391 9.192 0.546 1.00 3.80 O ATOM 877 ND2 ASN A 55 2.255 7.858 2.266 1.00 4.09 N ATOM 0 H ASN A 55 4.805 7.432 4.510 1.00 2.55 H new ATOM 0 HA ASN A 55 4.701 7.130 2.196 1.00 2.74 H new ATOM 0 HB2 ASN A 55 4.108 9.964 2.883 1.00 3.37 H new ATOM 0 HB3 ASN A 55 4.740 9.824 1.255 1.00 3.37 H new ATOM 0 HD21 ASN A 55 1.348 7.513 1.953 1.00 4.09 H new ATOM 0 HD22 ASN A 55 2.669 7.496 3.125 1.00 4.09 H new ATOM 884 N PRO A 56 6.565 7.978 0.542 1.00 2.84 N ATOM 885 CA PRO A 56 7.855 8.057 -0.193 1.00 3.03 C ATOM 886 C PRO A 56 8.349 9.512 -0.250 1.00 3.34 C ATOM 887 O PRO A 56 7.551 10.427 -0.250 1.00 4.10 O ATOM 888 CB PRO A 56 7.511 7.551 -1.592 1.00 3.64 C ATOM 889 CG PRO A 56 6.041 7.776 -1.735 1.00 3.89 C ATOM 890 CD PRO A 56 5.445 7.656 -0.359 1.00 3.29 C ATOM 0 HA PRO A 56 8.649 7.479 0.279 1.00 3.03 H new ATOM 0 HB2 PRO A 56 8.069 8.093 -2.356 1.00 3.64 H new ATOM 0 HB3 PRO A 56 7.761 6.496 -1.702 1.00 3.64 H new ATOM 0 HG2 PRO A 56 5.840 8.760 -2.158 1.00 3.89 H new ATOM 0 HG3 PRO A 56 5.602 7.043 -2.411 1.00 3.89 H new ATOM 0 HD2 PRO A 56 4.612 8.346 -0.223 1.00 3.29 H new ATOM 0 HD3 PRO A 56 5.061 6.652 -0.176 1.00 3.29 H new ATOM 898 N PRO A 57 9.653 9.687 -0.291 1.00 3.04 N ATOM 899 CA PRO A 57 10.227 11.057 -0.342 1.00 3.64 C ATOM 900 C PRO A 57 9.912 11.720 -1.686 1.00 4.29 C ATOM 901 O PRO A 57 8.906 11.366 -2.278 1.00 4.82 O ATOM 902 CB PRO A 57 11.728 10.827 -0.185 1.00 3.43 C ATOM 903 CG PRO A 57 11.949 9.428 -0.657 1.00 2.93 C ATOM 904 CD PRO A 57 10.706 8.658 -0.300 1.00 2.55 C ATOM 905 OXT PRO A 57 10.682 12.571 -2.098 1.00 4.61 O ATOM 0 HA PRO A 57 9.822 11.718 0.424 1.00 3.64 H new ATOM 0 HB2 PRO A 57 12.302 11.540 -0.777 1.00 3.43 H new ATOM 0 HB3 PRO A 57 12.041 10.949 0.852 1.00 3.43 H new ATOM 0 HG2 PRO A 57 12.125 9.404 -1.732 1.00 2.93 H new ATOM 0 HG3 PRO A 57 12.827 8.991 -0.180 1.00 2.93 H new ATOM 0 HD2 PRO A 57 10.496 7.875 -1.029 1.00 2.55 H new ATOM 0 HD3 PRO A 57 10.800 8.172 0.671 1.00 2.55 H new TER 913 PRO A 57