USER MOD reduce.3.24.130724 H: found=0, std=0, add=295, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 290 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 8 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 15 GLN : amide:sc= -2.45! C(o=-2.4!,f=-3.6!) USER MOD Single : A 1 ASP N :NH3+ -150:sc= 0.662 (180deg=0.0438) USER MOD Single : A 6 HIS :FLIP no HD1:sc= -0.105 F(o=-0.7,f=-0.11) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= -0.183 X(o=-0.18,f=0) USER MOD Single : A 14 HIS : no HD1:sc= -0.162 X(o=-0.16,f=-0.025) USER MOD Single : A 16 LYS NZ :NH3+ -160:sc= 0.0796 (180deg=0.0206) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 LYS NZ :NH3+ 165:sc= -0.0133 (180deg=-0.172) USER MOD Single : A 35 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 6.452 0.721 -3.601 1.00 5.40 N ATOM 2 CA ASP A 1 5.984 1.086 -2.269 1.00 52.41 C ATOM 3 C ASP A 1 4.630 1.786 -2.342 1.00 60.12 C ATOM 4 O ASP A 1 3.814 1.676 -1.428 1.00 13.41 O ATOM 5 CB ASP A 1 7.003 1.992 -1.577 1.00 2.41 C ATOM 6 CG ASP A 1 7.181 3.317 -2.293 1.00 60.20 C ATOM 7 OD1 ASP A 1 7.500 3.300 -3.500 1.00 71.11 O ATOM 8 OD2 ASP A 1 7.002 4.370 -1.646 1.00 42.21 O ATOM 0 H1 ASP A 1 7.040 -0.135 -3.540 1.00 5.40 H new ATOM 0 H2 ASP A 1 5.635 0.537 -4.218 1.00 5.40 H new ATOM 0 H3 ASP A 1 7.016 1.500 -3.997 1.00 5.40 H new ATOM 0 HA ASP A 1 5.870 0.171 -1.688 1.00 52.41 H new ATOM 0 HB2 ASP A 1 6.683 2.177 -0.552 1.00 2.41 H new ATOM 0 HB3 ASP A 1 7.963 1.479 -1.524 1.00 2.41 H new ATOM 13 N ALA A 2 4.400 2.506 -3.435 1.00 72.55 N ATOM 14 CA ALA A 2 3.145 3.222 -3.628 1.00 42.12 C ATOM 15 C ALA A 2 2.423 2.737 -4.881 1.00 10.43 C ATOM 16 O ALA A 2 3.056 2.347 -5.861 1.00 22.33 O ATOM 17 CB ALA A 2 3.400 4.720 -3.710 1.00 20.12 C ATOM 0 H ALA A 2 5.066 2.609 -4.200 1.00 72.55 H new ATOM 0 HA ALA A 2 2.504 3.020 -2.770 1.00 42.12 H new ATOM 0 HB1 ALA A 2 2.454 5.243 -3.854 1.00 20.12 H new ATOM 0 HB2 ALA A 2 3.866 5.061 -2.785 1.00 20.12 H new ATOM 0 HB3 ALA A 2 4.063 4.931 -4.549 1.00 20.12 H new ATOM 23 N GLU A 3 1.094 2.765 -4.840 1.00 45.14 N ATOM 24 CA GLU A 3 0.287 2.327 -5.973 1.00 22.42 C ATOM 25 C GLU A 3 0.609 3.145 -7.220 1.00 23.11 C ATOM 26 O GLU A 3 0.876 4.344 -7.137 1.00 51.14 O ATOM 27 CB GLU A 3 -1.202 2.445 -5.642 1.00 50.03 C ATOM 28 CG GLU A 3 -1.662 3.874 -5.409 1.00 1.32 C ATOM 29 CD GLU A 3 -3.172 3.999 -5.347 1.00 61.43 C ATOM 30 OE1 GLU A 3 -3.793 4.208 -6.410 1.00 71.15 O ATOM 31 OE2 GLU A 3 -3.732 3.887 -4.237 1.00 73.01 O ATOM 0 H GLU A 3 0.555 3.086 -4.036 1.00 45.14 H new ATOM 0 HA GLU A 3 0.526 1.283 -6.174 1.00 22.42 H new ATOM 0 HB2 GLU A 3 -1.782 2.014 -6.458 1.00 50.03 H new ATOM 0 HB3 GLU A 3 -1.416 1.854 -4.752 1.00 50.03 H new ATOM 0 HG2 GLU A 3 -1.232 4.243 -4.478 1.00 1.32 H new ATOM 0 HG3 GLU A 3 -1.281 4.509 -6.209 1.00 1.32 H new ATOM 38 N PHE A 4 0.583 2.488 -8.375 1.00 21.24 N ATOM 39 CA PHE A 4 0.874 3.153 -9.639 1.00 74.15 C ATOM 40 C PHE A 4 -0.364 3.189 -10.531 1.00 42.55 C ATOM 41 O PHE A 4 -1.467 2.864 -10.094 1.00 34.42 O ATOM 42 CB PHE A 4 2.017 2.440 -10.364 1.00 4.11 C ATOM 43 CG PHE A 4 1.628 1.105 -10.931 1.00 22.33 C ATOM 44 CD1 PHE A 4 1.461 0.007 -10.101 1.00 41.44 C ATOM 45 CD2 PHE A 4 1.430 0.947 -12.293 1.00 31.41 C ATOM 46 CE1 PHE A 4 1.103 -1.223 -10.620 1.00 14.14 C ATOM 47 CE2 PHE A 4 1.071 -0.281 -12.817 1.00 11.13 C ATOM 48 CZ PHE A 4 0.908 -1.367 -11.979 1.00 63.33 C ATOM 0 H PHE A 4 0.363 1.496 -8.461 1.00 21.24 H new ATOM 0 HA PHE A 4 1.175 4.178 -9.421 1.00 74.15 H new ATOM 0 HB2 PHE A 4 2.378 3.077 -11.171 1.00 4.11 H new ATOM 0 HB3 PHE A 4 2.847 2.303 -9.671 1.00 4.11 H new ATOM 0 HD1 PHE A 4 1.612 0.114 -9.037 1.00 41.44 H new ATOM 0 HD2 PHE A 4 1.557 1.792 -12.953 1.00 31.41 H new ATOM 0 HE1 PHE A 4 0.976 -2.071 -9.963 1.00 14.14 H new ATOM 0 HE2 PHE A 4 0.918 -0.391 -13.880 1.00 11.13 H new ATOM 0 HZ PHE A 4 0.628 -2.327 -12.386 1.00 63.33 H new ATOM 58 N ARG A 5 -0.171 3.589 -11.784 1.00 52.13 N ATOM 59 CA ARG A 5 -1.271 3.670 -12.738 1.00 0.51 C ATOM 60 C ARG A 5 -2.019 2.343 -12.819 1.00 52.15 C ATOM 61 O ARG A 5 -1.445 1.279 -12.587 1.00 4.14 O ATOM 62 CB ARG A 5 -0.747 4.058 -14.122 1.00 4.43 C ATOM 63 CG ARG A 5 -1.474 5.242 -14.739 1.00 21.31 C ATOM 64 CD ARG A 5 -2.643 4.790 -15.599 1.00 73.45 C ATOM 65 NE ARG A 5 -3.083 5.836 -16.519 1.00 20.23 N ATOM 66 CZ ARG A 5 -3.796 6.892 -16.143 1.00 44.13 C ATOM 67 NH1 ARG A 5 -4.147 7.042 -14.874 1.00 23.24 N ATOM 68 NH2 ARG A 5 -4.158 7.802 -17.039 1.00 30.22 N ATOM 0 H ARG A 5 0.736 3.862 -12.162 1.00 52.13 H new ATOM 0 HA ARG A 5 -1.963 4.437 -12.391 1.00 0.51 H new ATOM 0 HB2 ARG A 5 0.315 4.294 -14.046 1.00 4.43 H new ATOM 0 HB3 ARG A 5 -0.836 3.200 -14.789 1.00 4.43 H new ATOM 0 HG2 ARG A 5 -1.835 5.901 -13.949 1.00 21.31 H new ATOM 0 HG3 ARG A 5 -0.778 5.822 -15.345 1.00 21.31 H new ATOM 0 HD2 ARG A 5 -2.354 3.906 -16.167 1.00 73.45 H new ATOM 0 HD3 ARG A 5 -3.474 4.499 -14.957 1.00 73.45 H new ATOM 0 HE ARG A 5 -2.829 5.751 -17.503 1.00 20.23 H new ATOM 0 HH11 ARG A 5 -3.870 6.345 -14.182 1.00 23.24 H new ATOM 0 HH12 ARG A 5 -4.694 7.854 -14.589 1.00 23.24 H new ATOM 0 HH21 ARG A 5 -3.889 7.691 -18.016 1.00 30.22 H new ATOM 0 HH22 ARG A 5 -4.705 8.613 -16.750 1.00 30.22 H new ATOM 82 N HIS A 6 -3.305 2.414 -13.151 1.00 64.40 N ATOM 83 CA HIS A 6 -4.132 1.218 -13.263 1.00 62.54 C ATOM 84 C HIS A 6 -3.827 0.465 -14.555 1.00 43.32 C ATOM 85 O HIS A 6 -3.222 -0.607 -14.533 1.00 33.15 O ATOM 86 CB HIS A 6 -5.614 1.590 -13.214 1.00 42.35 C ATOM 87 CG HIS A 6 -6.532 0.428 -13.437 1.00 25.34 C ATOM 88 ND1 HIS A 6 -7.078 -0.065 -14.573 1.00 33.23 N flip ATOM 89 CD2 HIS A 6 -6.990 -0.375 -12.414 1.00 45.41 C flip ATOM 90 CE1 HIS A 6 -7.847 -1.146 -14.220 1.00 33.14 C flip ATOM 91 NE2 HIS A 6 -7.777 -1.312 -12.912 1.00 53.40 N flip ATOM 0 H HIS A 6 -3.796 3.286 -13.347 1.00 64.40 H new ATOM 0 HA HIS A 6 -3.901 0.567 -12.420 1.00 62.54 H new ATOM 0 HB2 HIS A 6 -5.836 2.037 -12.245 1.00 42.35 H new ATOM 0 HB3 HIS A 6 -5.814 2.350 -13.969 1.00 42.35 H new ATOM 0 HD2 HIS A 6 -6.744 -0.257 -11.369 1.00 45.41 H new ATOM 0 HE1 HIS A 6 -8.417 -1.761 -14.901 1.00 33.14 H new ATOM 0 HE2 HIS A 6 -8.250 -2.040 -12.377 1.00 53.40 H new ATOM 99 N ASP A 7 -4.249 1.034 -15.679 1.00 31.10 N ATOM 100 CA ASP A 7 -4.021 0.417 -16.981 1.00 2.34 C ATOM 101 C ASP A 7 -4.067 1.461 -18.092 1.00 40.30 C ATOM 102 O ASP A 7 -4.368 2.630 -17.848 1.00 21.43 O ATOM 103 CB ASP A 7 -5.063 -0.671 -17.243 1.00 23.31 C ATOM 104 CG ASP A 7 -4.527 -1.786 -18.120 1.00 54.45 C ATOM 105 OD1 ASP A 7 -3.318 -2.082 -18.030 1.00 61.32 O ATOM 106 OD2 ASP A 7 -5.318 -2.360 -18.898 1.00 62.43 O ATOM 0 H ASP A 7 -4.751 1.921 -15.715 1.00 31.10 H new ATOM 0 HA ASP A 7 -3.029 -0.035 -16.973 1.00 2.34 H new ATOM 0 HB2 ASP A 7 -5.396 -1.088 -16.292 1.00 23.31 H new ATOM 0 HB3 ASP A 7 -5.937 -0.226 -17.719 1.00 23.31 H new ATOM 111 N SER A 8 -3.766 1.032 -19.313 1.00 63.23 N ATOM 112 CA SER A 8 -3.768 1.930 -20.462 1.00 1.32 C ATOM 113 C SER A 8 -5.172 2.464 -20.731 1.00 44.02 C ATOM 114 O SER A 8 -6.139 1.706 -20.770 1.00 35.41 O ATOM 115 CB SER A 8 -3.238 1.208 -21.702 1.00 42.30 C ATOM 116 OG SER A 8 -3.823 1.728 -22.884 1.00 24.14 O ATOM 0 H SER A 8 -3.517 0.067 -19.533 1.00 63.23 H new ATOM 0 HA SER A 8 -3.115 2.772 -20.235 1.00 1.32 H new ATOM 0 HB2 SER A 8 -2.154 1.313 -21.752 1.00 42.30 H new ATOM 0 HB3 SER A 8 -3.452 0.142 -21.625 1.00 42.30 H new ATOM 0 HG SER A 8 -3.467 1.251 -23.662 1.00 24.14 H new ATOM 122 N GLY A 9 -5.273 3.777 -20.917 1.00 74.31 N ATOM 123 CA GLY A 9 -6.562 4.391 -21.180 1.00 64.13 C ATOM 124 C GLY A 9 -6.679 4.905 -22.602 1.00 34.44 C ATOM 125 O GLY A 9 -7.761 4.884 -23.189 1.00 14.43 O ATOM 0 H GLY A 9 -4.486 4.426 -20.890 1.00 74.31 H new ATOM 0 HA2 GLY A 9 -7.352 3.664 -20.993 1.00 64.13 H new ATOM 0 HA3 GLY A 9 -6.717 5.216 -20.485 1.00 64.13 H new ATOM 129 N TYR A 10 -5.565 5.368 -23.156 1.00 25.14 N ATOM 130 CA TYR A 10 -5.548 5.893 -24.516 1.00 11.34 C ATOM 131 C TYR A 10 -4.752 4.980 -25.443 1.00 35.20 C ATOM 132 O TYR A 10 -4.099 4.039 -24.994 1.00 1.14 O ATOM 133 CB TYR A 10 -4.951 7.302 -24.533 1.00 72.45 C ATOM 134 CG TYR A 10 -5.472 8.166 -25.660 1.00 25.50 C ATOM 135 CD1 TYR A 10 -6.807 8.547 -25.709 1.00 3.20 C ATOM 136 CD2 TYR A 10 -4.629 8.599 -26.676 1.00 4.33 C ATOM 137 CE1 TYR A 10 -7.287 9.336 -26.737 1.00 21.14 C ATOM 138 CE2 TYR A 10 -5.100 9.389 -27.706 1.00 43.32 C ATOM 139 CZ TYR A 10 -6.429 9.755 -27.732 1.00 75.25 C ATOM 140 OH TYR A 10 -6.903 10.541 -28.758 1.00 61.52 O ATOM 0 H TYR A 10 -4.661 5.391 -22.684 1.00 25.14 H new ATOM 0 HA TYR A 10 -6.576 5.936 -24.875 1.00 11.34 H new ATOM 0 HB2 TYR A 10 -5.166 7.790 -23.583 1.00 72.45 H new ATOM 0 HB3 TYR A 10 -3.867 7.227 -24.615 1.00 72.45 H new ATOM 0 HD1 TYR A 10 -7.481 8.221 -24.931 1.00 3.20 H new ATOM 0 HD2 TYR A 10 -3.588 8.313 -26.660 1.00 4.33 H new ATOM 0 HE1 TYR A 10 -8.328 9.623 -26.761 1.00 21.14 H new ATOM 0 HE2 TYR A 10 -4.431 9.718 -28.487 1.00 43.32 H new ATOM 0 HH TYR A 10 -6.171 10.750 -29.375 1.00 61.52 H new ATOM 150 N GLU A 11 -4.813 5.266 -26.740 1.00 34.22 N ATOM 151 CA GLU A 11 -4.099 4.470 -27.731 1.00 40.22 C ATOM 152 C GLU A 11 -2.623 4.854 -27.775 1.00 64.51 C ATOM 153 O GLU A 11 -1.810 4.167 -28.395 1.00 4.34 O ATOM 154 CB GLU A 11 -4.726 4.655 -29.114 1.00 55.15 C ATOM 155 CG GLU A 11 -4.853 6.109 -29.536 1.00 10.40 C ATOM 156 CD GLU A 11 -5.084 6.267 -31.026 1.00 62.14 C ATOM 157 OE1 GLU A 11 -6.094 5.734 -31.531 1.00 31.45 O ATOM 158 OE2 GLU A 11 -4.253 6.924 -31.688 1.00 54.14 O ATOM 0 H GLU A 11 -5.349 6.042 -27.128 1.00 34.22 H new ATOM 0 HA GLU A 11 -4.176 3.422 -27.442 1.00 40.22 H new ATOM 0 HB2 GLU A 11 -4.124 4.123 -29.851 1.00 55.15 H new ATOM 0 HB3 GLU A 11 -5.715 4.196 -29.120 1.00 55.15 H new ATOM 0 HG2 GLU A 11 -5.678 6.570 -28.994 1.00 10.40 H new ATOM 0 HG3 GLU A 11 -3.947 6.646 -29.254 1.00 10.40 H new ATOM 165 N VAL A 12 -2.283 5.955 -27.113 1.00 53.33 N ATOM 166 CA VAL A 12 -0.906 6.431 -27.076 1.00 24.25 C ATOM 167 C VAL A 12 0.048 5.319 -26.651 1.00 51.44 C ATOM 168 O VAL A 12 -0.001 4.844 -25.517 1.00 35.34 O ATOM 169 CB VAL A 12 -0.749 7.622 -26.112 1.00 11.02 C ATOM 170 CG1 VAL A 12 -1.290 7.270 -24.735 1.00 34.44 C ATOM 171 CG2 VAL A 12 0.708 8.051 -26.027 1.00 60.33 C ATOM 0 H VAL A 12 -2.943 6.534 -26.595 1.00 53.33 H new ATOM 0 HA VAL A 12 -0.656 6.755 -28.086 1.00 24.25 H new ATOM 0 HB VAL A 12 -1.328 8.459 -26.501 1.00 11.02 H new ATOM 0 HG11 VAL A 12 -1.170 8.124 -24.068 1.00 34.44 H new ATOM 0 HG12 VAL A 12 -2.347 7.016 -24.813 1.00 34.44 H new ATOM 0 HG13 VAL A 12 -0.741 6.417 -24.335 1.00 34.44 H new ATOM 0 HG21 VAL A 12 0.800 8.893 -25.342 1.00 60.33 H new ATOM 0 HG22 VAL A 12 1.311 7.220 -25.663 1.00 60.33 H new ATOM 0 HG23 VAL A 12 1.058 8.348 -27.016 1.00 60.33 H new ATOM 181 N HIS A 13 0.916 4.909 -27.570 1.00 45.54 N ATOM 182 CA HIS A 13 1.884 3.854 -27.291 1.00 75.23 C ATOM 183 C HIS A 13 3.068 4.398 -26.499 1.00 64.01 C ATOM 184 O HIS A 13 3.773 3.648 -25.823 1.00 2.02 O ATOM 185 CB HIS A 13 2.373 3.224 -28.596 1.00 22.14 C ATOM 186 CG HIS A 13 1.348 2.363 -29.267 1.00 31.11 C ATOM 187 ND1 HIS A 13 1.527 1.819 -30.521 1.00 74.03 N ATOM 188 CD2 HIS A 13 0.128 1.951 -28.850 1.00 53.12 C ATOM 189 CE1 HIS A 13 0.460 1.111 -30.848 1.00 11.30 C ATOM 190 NE2 HIS A 13 -0.404 1.175 -29.851 1.00 23.13 N ATOM 0 H HIS A 13 0.969 5.291 -28.514 1.00 45.54 H new ATOM 0 HA HIS A 13 1.389 3.090 -26.691 1.00 75.23 H new ATOM 0 HB2 HIS A 13 2.675 4.016 -29.281 1.00 22.14 H new ATOM 0 HB3 HIS A 13 3.260 2.625 -28.390 1.00 22.14 H new ATOM 0 HD2 HIS A 13 -0.340 2.188 -27.906 1.00 53.12 H new ATOM 0 HE1 HIS A 13 0.319 0.572 -31.773 1.00 11.30 H new ATOM 0 HE2 HIS A 13 -1.318 0.722 -29.828 1.00 23.13 H new ATOM 198 N HIS A 14 3.283 5.707 -26.588 1.00 72.21 N ATOM 199 CA HIS A 14 4.383 6.351 -25.880 1.00 12.34 C ATOM 200 C HIS A 14 4.274 6.114 -24.376 1.00 40.14 C ATOM 201 O HIS A 14 5.274 6.146 -23.660 1.00 43.43 O ATOM 202 CB HIS A 14 4.395 7.852 -26.171 1.00 45.22 C ATOM 203 CG HIS A 14 5.744 8.483 -26.009 1.00 64.51 C ATOM 204 ND1 HIS A 14 5.923 9.768 -25.544 1.00 3.15 N ATOM 205 CD2 HIS A 14 6.984 7.996 -26.252 1.00 31.01 C ATOM 206 CE1 HIS A 14 7.214 10.046 -25.509 1.00 24.43 C ATOM 207 NE2 HIS A 14 7.880 8.987 -25.933 1.00 71.41 N ATOM 0 H HIS A 14 2.710 6.342 -27.143 1.00 72.21 H new ATOM 0 HA HIS A 14 5.316 5.912 -26.233 1.00 12.34 H new ATOM 0 HB2 HIS A 14 4.045 8.019 -27.190 1.00 45.22 H new ATOM 0 HB3 HIS A 14 3.689 8.348 -25.506 1.00 45.22 H new ATOM 0 HD2 HIS A 14 7.224 7.012 -26.627 1.00 31.01 H new ATOM 0 HE1 HIS A 14 7.651 10.980 -25.188 1.00 24.43 H new ATOM 0 HE2 HIS A 14 8.895 8.917 -26.011 1.00 71.41 H new ATOM 215 N GLN A 15 3.054 5.877 -23.906 1.00 74.25 N ATOM 216 CA GLN A 15 2.815 5.636 -22.488 1.00 62.13 C ATOM 217 C GLN A 15 3.256 4.230 -22.093 1.00 52.23 C ATOM 218 O GLN A 15 3.243 3.872 -20.915 1.00 64.04 O ATOM 219 CB GLN A 15 1.334 5.831 -22.158 1.00 63.52 C ATOM 220 CG GLN A 15 0.493 4.584 -22.380 1.00 13.13 C ATOM 221 CD GLN A 15 -0.980 4.898 -22.559 1.00 4.33 C ATOM 222 OE1 GLN A 15 -1.461 5.943 -22.120 1.00 40.44 O ATOM 223 NE2 GLN A 15 -1.704 3.993 -23.206 1.00 21.10 N ATOM 0 H GLN A 15 2.216 5.847 -24.486 1.00 74.25 H new ATOM 0 HA GLN A 15 3.404 6.355 -21.919 1.00 62.13 H new ATOM 0 HB2 GLN A 15 1.240 6.142 -21.118 1.00 63.52 H new ATOM 0 HB3 GLN A 15 0.937 6.641 -22.770 1.00 63.52 H new ATOM 0 HG2 GLN A 15 0.858 4.056 -23.261 1.00 13.13 H new ATOM 0 HG3 GLN A 15 0.617 3.911 -21.532 1.00 13.13 H new ATOM 0 HE21 GLN A 15 -1.264 3.141 -23.553 1.00 21.10 H new ATOM 0 HE22 GLN A 15 -2.701 4.150 -23.356 1.00 21.10 H new ATOM 232 N LYS A 16 3.645 3.437 -23.086 1.00 31.24 N ATOM 233 CA LYS A 16 4.091 2.070 -22.843 1.00 33.10 C ATOM 234 C LYS A 16 5.170 2.033 -21.766 1.00 22.20 C ATOM 235 O LYS A 16 5.356 1.018 -21.093 1.00 72.33 O ATOM 236 CB LYS A 16 4.624 1.448 -24.136 1.00 13.41 C ATOM 237 CG LYS A 16 5.103 0.017 -23.970 1.00 74.42 C ATOM 238 CD LYS A 16 3.940 -0.940 -23.765 1.00 70.14 C ATOM 239 CE LYS A 16 4.357 -2.158 -22.956 1.00 34.44 C ATOM 240 NZ LYS A 16 4.918 -3.233 -23.820 1.00 34.50 N ATOM 0 H LYS A 16 3.660 3.718 -24.067 1.00 31.24 H new ATOM 0 HA LYS A 16 3.235 1.492 -22.495 1.00 33.10 H new ATOM 0 HB2 LYS A 16 3.839 1.474 -24.892 1.00 13.41 H new ATOM 0 HB3 LYS A 16 5.447 2.057 -24.510 1.00 13.41 H new ATOM 0 HG2 LYS A 16 5.671 -0.282 -24.851 1.00 74.42 H new ATOM 0 HG3 LYS A 16 5.780 -0.044 -23.118 1.00 74.42 H new ATOM 0 HD2 LYS A 16 3.128 -0.423 -23.254 1.00 70.14 H new ATOM 0 HD3 LYS A 16 3.555 -1.259 -24.733 1.00 70.14 H new ATOM 0 HE2 LYS A 16 5.099 -1.864 -22.214 1.00 34.44 H new ATOM 0 HE3 LYS A 16 3.496 -2.543 -22.410 1.00 34.44 H new ATOM 0 HZ1 LYS A 16 4.875 -4.142 -23.316 1.00 34.50 H new ATOM 0 HZ2 LYS A 16 4.364 -3.297 -24.698 1.00 34.50 H new ATOM 0 HZ3 LYS A 16 5.908 -3.012 -24.051 1.00 34.50 H new ATOM 254 N LEU A 17 5.879 3.145 -21.606 1.00 54.14 N ATOM 255 CA LEU A 17 6.939 3.240 -20.609 1.00 42.32 C ATOM 256 C LEU A 17 6.405 2.930 -19.215 1.00 31.03 C ATOM 257 O LEU A 17 7.165 2.584 -18.310 1.00 13.21 O ATOM 258 CB LEU A 17 7.562 4.637 -20.630 1.00 12.40 C ATOM 259 CG LEU A 17 8.241 5.089 -19.336 1.00 72.15 C ATOM 260 CD1 LEU A 17 9.400 6.025 -19.641 1.00 23.32 C ATOM 261 CD2 LEU A 17 7.236 5.764 -18.414 1.00 41.03 C ATOM 0 H LEU A 17 5.739 3.994 -22.154 1.00 54.14 H new ATOM 0 HA LEU A 17 7.704 2.504 -20.857 1.00 42.32 H new ATOM 0 HB2 LEU A 17 8.297 4.673 -21.434 1.00 12.40 H new ATOM 0 HB3 LEU A 17 6.782 5.357 -20.878 1.00 12.40 H new ATOM 0 HG LEU A 17 8.635 4.209 -18.828 1.00 72.15 H new ATOM 0 HD11 LEU A 17 9.871 6.336 -18.709 1.00 23.32 H new ATOM 0 HD12 LEU A 17 10.131 5.508 -20.262 1.00 23.32 H new ATOM 0 HD13 LEU A 17 9.029 6.902 -20.171 1.00 23.32 H new ATOM 0 HD21 LEU A 17 7.737 6.079 -17.498 1.00 41.03 H new ATOM 0 HD22 LEU A 17 6.812 6.635 -18.914 1.00 41.03 H new ATOM 0 HD23 LEU A 17 6.439 5.062 -18.169 1.00 41.03 H new ATOM 273 N VAL A 18 5.092 3.054 -19.048 1.00 72.15 N ATOM 274 CA VAL A 18 4.455 2.783 -17.765 1.00 52.42 C ATOM 275 C VAL A 18 4.785 1.379 -17.273 1.00 31.21 C ATOM 276 O VAL A 18 4.676 1.085 -16.082 1.00 71.03 O ATOM 277 CB VAL A 18 2.925 2.938 -17.854 1.00 71.14 C ATOM 278 CG1 VAL A 18 2.352 1.992 -18.899 1.00 25.32 C ATOM 279 CG2 VAL A 18 2.285 2.696 -16.496 1.00 22.53 C ATOM 0 H VAL A 18 4.449 3.341 -19.786 1.00 72.15 H new ATOM 0 HA VAL A 18 4.846 3.514 -17.057 1.00 52.42 H new ATOM 0 HB VAL A 18 2.698 3.959 -18.160 1.00 71.14 H new ATOM 0 HG11 VAL A 18 1.270 2.116 -18.948 1.00 25.32 H new ATOM 0 HG12 VAL A 18 2.787 2.218 -19.872 1.00 25.32 H new ATOM 0 HG13 VAL A 18 2.588 0.963 -18.627 1.00 25.32 H new ATOM 0 HG21 VAL A 18 1.204 2.810 -16.578 1.00 22.53 H new ATOM 0 HG22 VAL A 18 2.519 1.687 -16.158 1.00 22.53 H new ATOM 0 HG23 VAL A 18 2.672 3.418 -15.777 1.00 22.53 H new ATOM 289 N PHE A 19 5.190 0.514 -18.197 1.00 74.21 N ATOM 290 CA PHE A 19 5.536 -0.861 -17.858 1.00 33.54 C ATOM 291 C PHE A 19 6.499 -0.904 -16.675 1.00 44.33 C ATOM 292 O PHE A 19 6.501 -1.856 -15.895 1.00 62.21 O ATOM 293 CB PHE A 19 6.160 -1.565 -19.064 1.00 71.42 C ATOM 294 CG PHE A 19 7.621 -1.265 -19.244 1.00 34.21 C ATOM 295 CD1 PHE A 19 8.035 -0.026 -19.704 1.00 2.10 C ATOM 296 CD2 PHE A 19 8.579 -2.223 -18.953 1.00 50.22 C ATOM 297 CE1 PHE A 19 9.379 0.254 -19.870 1.00 74.21 C ATOM 298 CE2 PHE A 19 9.924 -1.949 -19.117 1.00 13.31 C ATOM 299 CZ PHE A 19 10.324 -0.709 -19.577 1.00 70.41 C ATOM 0 H PHE A 19 5.287 0.741 -19.187 1.00 74.21 H new ATOM 0 HA PHE A 19 4.620 -1.381 -17.577 1.00 33.54 H new ATOM 0 HB2 PHE A 19 6.029 -2.642 -18.954 1.00 71.42 H new ATOM 0 HB3 PHE A 19 5.623 -1.269 -19.965 1.00 71.42 H new ATOM 0 HD1 PHE A 19 7.300 0.730 -19.936 1.00 2.10 H new ATOM 0 HD2 PHE A 19 8.272 -3.194 -18.594 1.00 50.22 H new ATOM 0 HE1 PHE A 19 9.689 1.225 -20.228 1.00 74.21 H new ATOM 0 HE2 PHE A 19 10.661 -2.703 -18.886 1.00 13.31 H new ATOM 0 HZ PHE A 19 11.374 -0.493 -19.707 1.00 70.41 H new ATOM 309 N PHE A 20 7.318 0.135 -16.550 1.00 3.33 N ATOM 310 CA PHE A 20 8.288 0.217 -15.464 1.00 45.31 C ATOM 311 C PHE A 20 7.616 -0.019 -14.115 1.00 1.22 C ATOM 312 O PHE A 20 8.238 -0.521 -13.179 1.00 74.42 O ATOM 313 CB PHE A 20 8.979 1.583 -15.471 1.00 32.23 C ATOM 314 CG PHE A 20 8.214 2.645 -14.733 1.00 61.44 C ATOM 315 CD1 PHE A 20 6.984 3.081 -15.199 1.00 62.20 C ATOM 316 CD2 PHE A 20 8.726 3.207 -13.575 1.00 14.00 C ATOM 317 CE1 PHE A 20 6.278 4.058 -14.523 1.00 33.43 C ATOM 318 CE2 PHE A 20 8.023 4.184 -12.894 1.00 65.33 C ATOM 319 CZ PHE A 20 6.799 4.610 -13.369 1.00 53.44 C ATOM 0 H PHE A 20 7.329 0.932 -17.187 1.00 3.33 H new ATOM 0 HA PHE A 20 9.035 -0.561 -15.618 1.00 45.31 H new ATOM 0 HB2 PHE A 20 9.969 1.483 -15.025 1.00 32.23 H new ATOM 0 HB3 PHE A 20 9.125 1.902 -16.503 1.00 32.23 H new ATOM 0 HD1 PHE A 20 6.572 2.652 -16.101 1.00 62.20 H new ATOM 0 HD2 PHE A 20 9.684 2.879 -13.200 1.00 14.00 H new ATOM 0 HE1 PHE A 20 5.320 4.389 -14.896 1.00 33.43 H new ATOM 0 HE2 PHE A 20 8.431 4.613 -11.991 1.00 65.33 H new ATOM 0 HZ PHE A 20 6.249 5.374 -12.839 1.00 53.44 H new ATOM 329 N ALA A 21 6.342 0.349 -14.023 1.00 22.40 N ATOM 330 CA ALA A 21 5.584 0.176 -12.790 1.00 4.11 C ATOM 331 C ALA A 21 4.811 -1.138 -12.800 1.00 54.14 C ATOM 332 O ALA A 21 4.491 -1.688 -11.747 1.00 63.53 O ATOM 333 CB ALA A 21 4.636 1.348 -12.585 1.00 32.10 C ATOM 0 H ALA A 21 5.813 0.769 -14.788 1.00 22.40 H new ATOM 0 HA ALA A 21 6.290 0.145 -11.960 1.00 4.11 H new ATOM 0 HB1 ALA A 21 4.076 1.206 -11.661 1.00 32.10 H new ATOM 0 HB2 ALA A 21 5.209 2.273 -12.524 1.00 32.10 H new ATOM 0 HB3 ALA A 21 3.942 1.406 -13.424 1.00 32.10 H new ATOM 339 N GLU A 22 4.512 -1.634 -13.997 1.00 51.00 N ATOM 340 CA GLU A 22 3.774 -2.883 -14.143 1.00 33.02 C ATOM 341 C GLU A 22 4.682 -4.084 -13.894 1.00 51.14 C ATOM 342 O GLU A 22 4.219 -5.154 -13.499 1.00 63.22 O ATOM 343 CB GLU A 22 3.157 -2.977 -15.540 1.00 12.41 C ATOM 344 CG GLU A 22 1.925 -3.864 -15.603 1.00 53.51 C ATOM 345 CD GLU A 22 2.251 -5.287 -16.013 1.00 12.41 C ATOM 346 OE1 GLU A 22 3.061 -5.463 -16.947 1.00 32.50 O ATOM 347 OE2 GLU A 22 1.696 -6.223 -15.400 1.00 43.25 O ATOM 0 H GLU A 22 4.769 -1.190 -14.879 1.00 51.00 H new ATOM 0 HA GLU A 22 2.976 -2.892 -13.400 1.00 33.02 H new ATOM 0 HB2 GLU A 22 2.891 -1.976 -15.879 1.00 12.41 H new ATOM 0 HB3 GLU A 22 3.906 -3.360 -16.234 1.00 12.41 H new ATOM 0 HG2 GLU A 22 1.438 -3.873 -14.628 1.00 53.51 H new ATOM 0 HG3 GLU A 22 1.213 -3.440 -16.311 1.00 53.51 H new ATOM 354 N ASP A 23 5.976 -3.898 -14.130 1.00 30.02 N ATOM 355 CA ASP A 23 6.950 -4.965 -13.932 1.00 2.05 C ATOM 356 C ASP A 23 7.704 -4.776 -12.619 1.00 12.33 C ATOM 357 O ASP A 23 8.898 -5.059 -12.530 1.00 64.51 O ATOM 358 CB ASP A 23 7.937 -5.007 -15.099 1.00 42.21 C ATOM 359 CG ASP A 23 8.523 -6.389 -15.313 1.00 1.42 C ATOM 360 OD1 ASP A 23 7.739 -7.343 -15.499 1.00 3.44 O ATOM 361 OD2 ASP A 23 9.765 -6.516 -15.293 1.00 65.22 O ATOM 0 H ASP A 23 6.375 -3.019 -14.459 1.00 30.02 H new ATOM 0 HA ASP A 23 6.411 -5.911 -13.888 1.00 2.05 H new ATOM 0 HB2 ASP A 23 7.432 -4.685 -16.010 1.00 42.21 H new ATOM 0 HB3 ASP A 23 8.744 -4.298 -14.914 1.00 42.21 H new ATOM 366 N VAL A 24 6.998 -4.293 -11.601 1.00 74.41 N ATOM 367 CA VAL A 24 7.599 -4.066 -10.293 1.00 4.13 C ATOM 368 C VAL A 24 7.723 -5.369 -9.511 1.00 1.23 C ATOM 369 O VAL A 24 8.579 -5.502 -8.637 1.00 12.21 O ATOM 370 CB VAL A 24 6.779 -3.059 -9.465 1.00 31.12 C ATOM 371 CG1 VAL A 24 6.863 -1.670 -10.078 1.00 13.41 C ATOM 372 CG2 VAL A 24 5.332 -3.515 -9.354 1.00 30.34 C ATOM 0 H VAL A 24 6.009 -4.051 -11.658 1.00 74.41 H new ATOM 0 HA VAL A 24 8.593 -3.655 -10.469 1.00 4.13 H new ATOM 0 HB VAL A 24 7.200 -3.013 -8.461 1.00 31.12 H new ATOM 0 HG11 VAL A 24 6.278 -0.972 -9.479 1.00 13.41 H new ATOM 0 HG12 VAL A 24 7.903 -1.345 -10.101 1.00 13.41 H new ATOM 0 HG13 VAL A 24 6.469 -1.696 -11.094 1.00 13.41 H new ATOM 0 HG21 VAL A 24 4.767 -2.792 -8.766 1.00 30.34 H new ATOM 0 HG22 VAL A 24 4.897 -3.591 -10.351 1.00 30.34 H new ATOM 0 HG23 VAL A 24 5.294 -4.489 -8.866 1.00 30.34 H new ATOM 382 N GLY A 25 6.862 -6.330 -9.832 1.00 11.41 N ATOM 383 CA GLY A 25 6.892 -7.611 -9.150 1.00 55.44 C ATOM 384 C GLY A 25 7.444 -8.719 -10.024 1.00 32.40 C ATOM 385 O GLY A 25 7.298 -8.687 -11.246 1.00 32.32 O ATOM 0 H GLY A 25 6.144 -6.244 -10.552 1.00 11.41 H new ATOM 0 HA2 GLY A 25 7.500 -7.526 -8.249 1.00 55.44 H new ATOM 0 HA3 GLY A 25 5.883 -7.873 -8.830 1.00 55.44 H new ATOM 389 N SER A 26 8.082 -9.703 -9.397 1.00 14.31 N ATOM 390 CA SER A 26 8.663 -10.824 -10.126 1.00 11.11 C ATOM 391 C SER A 26 7.873 -12.104 -9.873 1.00 74.33 C ATOM 392 O SER A 26 7.083 -12.184 -8.934 1.00 12.24 O ATOM 393 CB SER A 26 10.123 -11.023 -9.717 1.00 24.44 C ATOM 394 OG SER A 26 10.220 -11.482 -8.379 1.00 62.23 O ATOM 0 H SER A 26 8.209 -9.746 -8.386 1.00 14.31 H new ATOM 0 HA SER A 26 8.619 -10.595 -11.191 1.00 11.11 H new ATOM 0 HB2 SER A 26 10.597 -11.741 -10.386 1.00 24.44 H new ATOM 0 HB3 SER A 26 10.665 -10.083 -9.823 1.00 24.44 H new ATOM 0 HG SER A 26 11.163 -11.603 -8.142 1.00 62.23 H new ATOM 400 N ASN A 27 8.092 -13.105 -10.721 1.00 3.55 N ATOM 401 CA ASN A 27 7.401 -14.382 -10.591 1.00 12.04 C ATOM 402 C ASN A 27 8.389 -15.509 -10.304 1.00 52.33 C ATOM 403 O ASN A 27 9.603 -15.304 -10.321 1.00 71.40 O ATOM 404 CB ASN A 27 6.613 -14.691 -11.865 1.00 70.03 C ATOM 405 CG ASN A 27 5.919 -13.465 -12.428 1.00 25.32 C ATOM 406 OD1 ASN A 27 5.197 -12.766 -11.717 1.00 44.01 O ATOM 407 ND2 ASN A 27 6.136 -13.200 -13.711 1.00 2.33 N ATOM 0 H ASN A 27 8.743 -13.056 -11.505 1.00 3.55 H new ATOM 0 HA ASN A 27 6.708 -14.308 -9.753 1.00 12.04 H new ATOM 0 HB2 ASN A 27 7.288 -15.100 -12.616 1.00 70.03 H new ATOM 0 HB3 ASN A 27 5.870 -15.460 -11.652 1.00 70.03 H new ATOM 0 HD21 ASN A 27 5.696 -12.389 -14.146 1.00 2.33 H new ATOM 0 HD22 ASN A 27 6.742 -13.808 -14.262 1.00 2.33 H new ATOM 414 N LYS A 28 7.860 -16.699 -10.042 1.00 63.22 N ATOM 415 CA LYS A 28 8.694 -17.860 -9.754 1.00 32.31 C ATOM 416 C LYS A 28 9.259 -18.457 -11.039 1.00 3.41 C ATOM 417 O LYS A 28 10.472 -18.599 -11.188 1.00 3.54 O ATOM 418 CB LYS A 28 7.886 -18.919 -9.000 1.00 61.21 C ATOM 419 CG LYS A 28 7.665 -18.586 -7.535 1.00 32.43 C ATOM 420 CD LYS A 28 6.470 -19.335 -6.967 1.00 43.51 C ATOM 421 CE LYS A 28 6.789 -20.805 -6.742 1.00 1.42 C ATOM 422 NZ LYS A 28 7.740 -20.999 -5.612 1.00 70.14 N ATOM 0 H LYS A 28 6.857 -16.885 -10.023 1.00 63.22 H new ATOM 0 HA LYS A 28 9.526 -17.533 -9.130 1.00 32.31 H new ATOM 0 HB2 LYS A 28 6.918 -19.040 -9.486 1.00 61.21 H new ATOM 0 HB3 LYS A 28 8.401 -19.877 -9.073 1.00 61.21 H new ATOM 0 HG2 LYS A 28 8.559 -18.839 -6.965 1.00 32.43 H new ATOM 0 HG3 LYS A 28 7.509 -17.513 -7.424 1.00 32.43 H new ATOM 0 HD2 LYS A 28 6.168 -18.879 -6.024 1.00 43.51 H new ATOM 0 HD3 LYS A 28 5.625 -19.245 -7.650 1.00 43.51 H new ATOM 0 HE2 LYS A 28 5.867 -21.350 -6.539 1.00 1.42 H new ATOM 0 HE3 LYS A 28 7.215 -21.228 -7.652 1.00 1.42 H new ATOM 0 HZ1 LYS A 28 7.738 -21.998 -5.324 1.00 70.14 H new ATOM 0 HZ2 LYS A 28 8.698 -20.727 -5.914 1.00 70.14 H new ATOM 0 HZ3 LYS A 28 7.449 -20.407 -4.808 1.00 70.14 H new ATOM 436 N GLY A 29 8.372 -18.803 -11.966 1.00 74.03 N ATOM 437 CA GLY A 29 8.802 -19.378 -13.227 1.00 60.51 C ATOM 438 C GLY A 29 7.748 -19.258 -14.309 1.00 74.14 C ATOM 439 O GLY A 29 6.611 -19.694 -14.129 1.00 11.40 O ATOM 0 H GLY A 29 7.363 -18.695 -11.866 1.00 74.03 H new ATOM 0 HA2 GLY A 29 9.715 -18.881 -13.557 1.00 60.51 H new ATOM 0 HA3 GLY A 29 9.047 -20.430 -13.078 1.00 60.51 H new ATOM 443 N ALA A 30 8.124 -18.664 -15.437 1.00 4.12 N ATOM 444 CA ALA A 30 7.203 -18.488 -16.552 1.00 52.33 C ATOM 445 C ALA A 30 7.545 -19.430 -17.701 1.00 60.13 C ATOM 446 O ALA A 30 7.435 -19.063 -18.871 1.00 51.34 O ATOM 447 CB ALA A 30 7.221 -17.043 -17.029 1.00 2.20 C ATOM 0 H ALA A 30 9.061 -18.296 -15.602 1.00 4.12 H new ATOM 0 HA ALA A 30 6.199 -18.732 -16.203 1.00 52.33 H new ATOM 0 HB1 ALA A 30 6.528 -16.926 -17.862 1.00 2.20 H new ATOM 0 HB2 ALA A 30 6.920 -16.387 -16.212 1.00 2.20 H new ATOM 0 HB3 ALA A 30 8.227 -16.780 -17.354 1.00 2.20 H new ATOM 453 N ILE A 31 7.961 -20.645 -17.360 1.00 33.01 N ATOM 454 CA ILE A 31 8.319 -21.640 -18.364 1.00 15.53 C ATOM 455 C ILE A 31 7.169 -21.876 -19.337 1.00 70.22 C ATOM 456 O ILE A 31 7.388 -22.200 -20.505 1.00 50.50 O ATOM 457 CB ILE A 31 8.710 -22.980 -17.714 1.00 2.22 C ATOM 458 CG1 ILE A 31 7.650 -23.408 -16.697 1.00 52.41 C ATOM 459 CG2 ILE A 31 10.074 -22.868 -17.049 1.00 41.42 C ATOM 460 CD1 ILE A 31 7.854 -24.809 -16.165 1.00 12.34 C ATOM 0 H ILE A 31 8.059 -20.964 -16.396 1.00 33.01 H new ATOM 0 HA ILE A 31 9.177 -21.246 -18.908 1.00 15.53 H new ATOM 0 HB ILE A 31 8.768 -23.741 -18.492 1.00 2.22 H new ATOM 0 HG12 ILE A 31 7.655 -22.707 -15.862 1.00 52.41 H new ATOM 0 HG13 ILE A 31 6.666 -23.344 -17.161 1.00 52.41 H new ATOM 0 HG21 ILE A 31 10.336 -23.823 -16.594 1.00 41.42 H new ATOM 0 HG22 ILE A 31 10.822 -22.604 -17.796 1.00 41.42 H new ATOM 0 HG23 ILE A 31 10.041 -22.096 -16.280 1.00 41.42 H new ATOM 0 HD11 ILE A 31 7.066 -25.045 -15.450 1.00 12.34 H new ATOM 0 HD12 ILE A 31 7.819 -25.520 -16.990 1.00 12.34 H new ATOM 0 HD13 ILE A 31 8.824 -24.873 -15.671 1.00 12.34 H new ATOM 472 N ILE A 32 5.944 -21.711 -18.849 1.00 62.32 N ATOM 473 CA ILE A 32 4.760 -21.904 -19.677 1.00 61.11 C ATOM 474 C ILE A 32 4.606 -20.773 -20.688 1.00 63.13 C ATOM 475 O ILE A 32 4.045 -20.962 -21.767 1.00 22.54 O ATOM 476 CB ILE A 32 3.483 -21.990 -18.821 1.00 54.42 C ATOM 477 CG1 ILE A 32 3.592 -23.138 -17.816 1.00 2.55 C ATOM 478 CG2 ILE A 32 2.261 -22.171 -19.710 1.00 20.34 C ATOM 479 CD1 ILE A 32 2.397 -23.251 -16.896 1.00 33.23 C ATOM 0 H ILE A 32 5.746 -21.444 -17.885 1.00 62.32 H new ATOM 0 HA ILE A 32 4.896 -22.846 -20.208 1.00 61.11 H new ATOM 0 HB ILE A 32 3.371 -21.058 -18.267 1.00 54.42 H new ATOM 0 HG12 ILE A 32 3.712 -24.075 -18.359 1.00 2.55 H new ATOM 0 HG13 ILE A 32 4.491 -23.000 -17.215 1.00 2.55 H new ATOM 0 HG21 ILE A 32 1.366 -22.230 -19.091 1.00 20.34 H new ATOM 0 HG22 ILE A 32 2.177 -21.323 -20.390 1.00 20.34 H new ATOM 0 HG23 ILE A 32 2.364 -23.090 -20.287 1.00 20.34 H new ATOM 0 HD11 ILE A 32 2.543 -24.086 -16.211 1.00 33.23 H new ATOM 0 HD12 ILE A 32 2.288 -22.328 -16.326 1.00 33.23 H new ATOM 0 HD13 ILE A 32 1.497 -23.420 -17.487 1.00 33.23 H new ATOM 491 N GLY A 33 5.111 -19.595 -20.332 1.00 71.55 N ATOM 492 CA GLY A 33 5.021 -18.451 -21.220 1.00 62.14 C ATOM 493 C GLY A 33 6.329 -18.164 -21.931 1.00 21.52 C ATOM 494 O GLY A 33 7.363 -17.971 -21.290 1.00 1.01 O ATOM 0 H GLY A 33 5.580 -19.413 -19.445 1.00 71.55 H new ATOM 0 HA2 GLY A 33 4.241 -18.630 -21.960 1.00 62.14 H new ATOM 0 HA3 GLY A 33 4.722 -17.573 -20.647 1.00 62.14 H new ATOM 498 N LEU A 34 6.286 -18.138 -23.258 1.00 61.53 N ATOM 499 CA LEU A 34 7.478 -17.875 -24.057 1.00 72.04 C ATOM 500 C LEU A 34 7.996 -16.462 -23.812 1.00 43.43 C ATOM 501 O LEU A 34 9.174 -16.265 -23.515 1.00 61.01 O ATOM 502 CB LEU A 34 7.172 -18.068 -25.544 1.00 11.32 C ATOM 503 CG LEU A 34 8.344 -18.518 -26.417 1.00 55.23 C ATOM 504 CD1 LEU A 34 9.460 -17.485 -26.386 1.00 72.45 C ATOM 505 CD2 LEU A 34 8.858 -19.876 -25.962 1.00 13.44 C ATOM 0 H LEU A 34 5.439 -18.296 -23.804 1.00 61.53 H new ATOM 0 HA LEU A 34 8.251 -18.583 -23.757 1.00 72.04 H new ATOM 0 HB2 LEU A 34 6.372 -18.803 -25.638 1.00 11.32 H new ATOM 0 HB3 LEU A 34 6.789 -17.128 -25.941 1.00 11.32 H new ATOM 0 HG LEU A 34 7.992 -18.611 -27.444 1.00 55.23 H new ATOM 0 HD11 LEU A 34 10.285 -17.822 -27.013 1.00 72.45 H new ATOM 0 HD12 LEU A 34 9.085 -16.533 -26.761 1.00 72.45 H new ATOM 0 HD13 LEU A 34 9.810 -17.359 -25.362 1.00 72.45 H new ATOM 0 HD21 LEU A 34 9.692 -20.180 -26.595 1.00 13.44 H new ATOM 0 HD22 LEU A 34 9.193 -19.810 -24.927 1.00 13.44 H new ATOM 0 HD23 LEU A 34 8.058 -20.612 -26.038 1.00 13.44 H new ATOM 517 N MET A 35 7.108 -15.481 -23.937 1.00 71.11 N ATOM 518 CA MET A 35 7.476 -14.086 -23.726 1.00 14.24 C ATOM 519 C MET A 35 6.398 -13.354 -22.931 1.00 64.21 C ATOM 520 O MET A 35 5.231 -13.745 -22.942 1.00 62.44 O ATOM 521 CB MET A 35 7.700 -13.386 -25.068 1.00 33.15 C ATOM 522 CG MET A 35 6.510 -13.482 -26.009 1.00 1.00 C ATOM 523 SD MET A 35 6.900 -12.927 -27.680 1.00 20.04 S ATOM 524 CE MET A 35 5.308 -12.301 -28.209 1.00 14.44 C ATOM 0 H MET A 35 6.129 -15.626 -24.183 1.00 71.11 H new ATOM 0 HA MET A 35 8.404 -14.064 -23.154 1.00 14.24 H new ATOM 0 HB2 MET A 35 7.926 -12.335 -24.887 1.00 33.15 H new ATOM 0 HB3 MET A 35 8.573 -13.821 -25.554 1.00 33.15 H new ATOM 0 HG2 MET A 35 6.162 -14.514 -26.045 1.00 1.00 H new ATOM 0 HG3 MET A 35 5.690 -12.883 -25.613 1.00 1.00 H new ATOM 0 HE1 MET A 35 5.387 -11.921 -29.228 1.00 14.44 H new ATOM 0 HE2 MET A 35 4.572 -13.105 -28.177 1.00 14.44 H new ATOM 0 HE3 MET A 35 4.995 -11.496 -27.545 1.00 14.44 H new ATOM 534 N VAL A 36 6.798 -12.290 -22.241 1.00 72.35 N ATOM 535 CA VAL A 36 5.866 -11.504 -21.442 1.00 3.41 C ATOM 536 C VAL A 36 5.576 -10.160 -22.100 1.00 40.43 C ATOM 537 O VAL A 36 6.452 -9.558 -22.720 1.00 71.13 O ATOM 538 CB VAL A 36 6.412 -11.260 -20.022 1.00 70.32 C ATOM 539 CG1 VAL A 36 5.367 -10.569 -19.160 1.00 2.33 C ATOM 540 CG2 VAL A 36 6.854 -12.571 -19.390 1.00 23.21 C ATOM 0 H VAL A 36 7.761 -11.953 -22.220 1.00 72.35 H new ATOM 0 HA VAL A 36 4.943 -12.080 -21.375 1.00 3.41 H new ATOM 0 HB VAL A 36 7.281 -10.605 -20.092 1.00 70.32 H new ATOM 0 HG11 VAL A 36 5.770 -10.405 -18.161 1.00 2.33 H new ATOM 0 HG12 VAL A 36 5.103 -9.610 -19.607 1.00 2.33 H new ATOM 0 HG13 VAL A 36 4.478 -11.196 -19.094 1.00 2.33 H new ATOM 0 HG21 VAL A 36 7.237 -12.381 -18.387 1.00 23.21 H new ATOM 0 HG22 VAL A 36 6.004 -13.251 -19.331 1.00 23.21 H new ATOM 0 HG23 VAL A 36 7.638 -13.022 -19.998 1.00 23.21 H new ATOM 550 N GLY A 37 4.339 -9.693 -21.961 1.00 33.15 N ATOM 551 CA GLY A 37 3.954 -8.423 -22.547 1.00 3.51 C ATOM 552 C GLY A 37 4.840 -7.281 -22.088 1.00 53.22 C ATOM 553 O GLY A 37 5.074 -6.330 -22.833 1.00 12.23 O ATOM 0 H GLY A 37 3.596 -10.172 -21.452 1.00 33.15 H new ATOM 0 HA2 GLY A 37 3.998 -8.499 -23.633 1.00 3.51 H new ATOM 0 HA3 GLY A 37 2.919 -8.204 -22.285 1.00 3.51 H new ATOM 557 N GLY A 38 5.333 -7.374 -20.857 1.00 14.22 N ATOM 558 CA GLY A 38 6.190 -6.333 -20.320 1.00 70.14 C ATOM 559 C GLY A 38 7.556 -6.311 -20.978 1.00 55.41 C ATOM 560 O GLY A 38 8.215 -5.272 -21.020 1.00 64.23 O ATOM 0 H GLY A 38 5.154 -8.152 -20.222 1.00 14.22 H new ATOM 0 HA2 GLY A 38 5.709 -5.364 -20.456 1.00 70.14 H new ATOM 0 HA3 GLY A 38 6.309 -6.482 -19.247 1.00 70.14 H new ATOM 564 N VAL A 39 7.982 -7.460 -21.492 1.00 2.11 N ATOM 565 CA VAL A 39 9.279 -7.569 -22.150 1.00 54.52 C ATOM 566 C VAL A 39 9.165 -7.267 -23.640 1.00 42.23 C ATOM 567 O VAL A 39 10.133 -6.848 -24.275 1.00 62.45 O ATOM 568 CB VAL A 39 9.886 -8.972 -21.967 1.00 35.24 C ATOM 569 CG1 VAL A 39 11.269 -9.042 -22.594 1.00 64.00 C ATOM 570 CG2 VAL A 39 9.941 -9.339 -20.491 1.00 72.44 C ATOM 0 H VAL A 39 7.448 -8.329 -21.466 1.00 2.11 H new ATOM 0 HA VAL A 39 9.934 -6.835 -21.682 1.00 54.52 H new ATOM 0 HB VAL A 39 9.247 -9.695 -22.475 1.00 35.24 H new ATOM 0 HG11 VAL A 39 11.682 -10.041 -22.454 1.00 64.00 H new ATOM 0 HG12 VAL A 39 11.197 -8.825 -23.660 1.00 64.00 H new ATOM 0 HG13 VAL A 39 11.922 -8.310 -22.118 1.00 64.00 H new ATOM 0 HG21 VAL A 39 10.373 -10.334 -20.379 1.00 72.44 H new ATOM 0 HG22 VAL A 39 10.557 -8.614 -19.959 1.00 72.44 H new ATOM 0 HG23 VAL A 39 8.933 -9.332 -20.077 1.00 72.44 H new ATOM 580 N VAL A 40 7.976 -7.482 -24.193 1.00 54.42 N ATOM 581 CA VAL A 40 7.734 -7.231 -25.609 1.00 62.11 C ATOM 582 C VAL A 40 6.662 -6.165 -25.804 1.00 34.44 C ATOM 583 O VAL A 40 5.489 -6.387 -25.500 1.00 45.11 O ATOM 584 CB VAL A 40 7.304 -8.516 -26.341 1.00 61.30 C ATOM 585 CG1 VAL A 40 7.097 -8.243 -27.823 1.00 34.01 C ATOM 586 CG2 VAL A 40 8.333 -9.617 -26.132 1.00 72.44 C ATOM 0 H VAL A 40 7.165 -7.830 -23.682 1.00 54.42 H new ATOM 0 HA VAL A 40 8.674 -6.877 -26.032 1.00 62.11 H new ATOM 0 HB VAL A 40 6.355 -8.852 -25.922 1.00 61.30 H new ATOM 0 HG11 VAL A 40 6.794 -9.163 -28.323 1.00 34.01 H new ATOM 0 HG12 VAL A 40 6.321 -7.488 -27.949 1.00 34.01 H new ATOM 0 HG13 VAL A 40 8.028 -7.882 -28.260 1.00 34.01 H new ATOM 0 HG21 VAL A 40 8.014 -10.518 -26.656 1.00 72.44 H new ATOM 0 HG22 VAL A 40 9.297 -9.293 -26.523 1.00 72.44 H new ATOM 0 HG23 VAL A 40 8.426 -9.830 -25.067 1.00 72.44 H new TER 596 VAL A 40