USER MOD reduce.3.24.130724 H: found=0, std=0, add=307, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 309 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 Single : A 8 THR OG1 : rot -25:sc= 0.307 USER MOD Single : A 21 MET CE :methyl 167:sc= -0.382 (180deg=-0.72) USER MOD Single : A 25 HIS : no HD1:sc= 0 X(o=0,f=-0.063) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 MET CE :methyl 158:sc= -0.453 (180deg=-1.26) USER MOD Single : A 35 SER OG : rot 60:sc= 0.118 USER MOD Single : A 44 ASN : amide:sc= -2.24! C(o=-2.2!,f=-3.2!) USER MOD Single : A 46 ASN : amide:sc= 0 X(o=0,f=-0.36) USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 51 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 52 N VAL A 6 -28.809 7.083 0.800 1.00 0.51 N ATOM 53 CA VAL A 6 -28.617 6.030 -0.186 1.00 0.33 C ATOM 54 C VAL A 6 -27.258 6.196 -0.860 1.00 0.26 C ATOM 55 O VAL A 6 -26.523 5.224 -1.034 1.00 0.27 O ATOM 56 CB VAL A 6 -29.701 6.063 -1.291 1.00 0.44 C ATOM 57 CG1 VAL A 6 -29.376 5.059 -2.388 1.00 0.98 C ATOM 58 CG2 VAL A 6 -31.089 5.797 -0.727 1.00 1.25 C ATOM 0 HA VAL A 6 -28.682 5.081 0.345 1.00 0.33 H new ATOM 0 HB VAL A 6 -29.703 7.066 -1.717 1.00 0.44 H new ATOM 0 HG11 VAL A 6 -30.149 5.096 -3.156 1.00 0.98 H new ATOM 0 HG12 VAL A 6 -28.411 5.305 -2.832 1.00 0.98 H new ATOM 0 HG13 VAL A 6 -29.335 4.056 -1.963 1.00 0.98 H new ATOM 0 HG21 VAL A 6 -31.822 5.829 -1.533 1.00 1.25 H new ATOM 0 HG22 VAL A 6 -31.109 4.814 -0.257 1.00 1.25 H new ATOM 0 HG23 VAL A 6 -31.332 6.558 0.014 1.00 1.25 H new ATOM 68 N PHE A 7 -26.921 7.433 -1.236 1.00 0.25 N ATOM 69 CA PHE A 7 -25.642 7.695 -1.886 1.00 0.22 C ATOM 70 C PHE A 7 -24.499 7.362 -0.940 1.00 0.17 C ATOM 71 O PHE A 7 -23.439 6.906 -1.366 1.00 0.19 O ATOM 72 CB PHE A 7 -25.575 9.148 -2.438 1.00 0.28 C ATOM 73 CG PHE A 7 -25.011 10.247 -1.547 1.00 0.66 C ATOM 74 CD1 PHE A 7 -23.818 10.108 -0.849 1.00 0.65 C ATOM 75 CD2 PHE A 7 -25.683 11.458 -1.455 1.00 1.15 C ATOM 76 CE1 PHE A 7 -23.318 11.140 -0.077 1.00 1.10 C ATOM 77 CE2 PHE A 7 -25.189 12.492 -0.680 1.00 1.61 C ATOM 78 CZ PHE A 7 -24.006 12.332 0.009 1.00 1.59 C ATOM 0 H PHE A 7 -27.509 8.256 -1.102 1.00 0.25 H new ATOM 0 HA PHE A 7 -25.542 7.043 -2.754 1.00 0.22 H new ATOM 0 HB2 PHE A 7 -24.981 9.127 -3.352 1.00 0.28 H new ATOM 0 HB3 PHE A 7 -26.586 9.440 -2.722 1.00 0.28 H new ATOM 0 HD1 PHE A 7 -23.272 9.178 -0.910 1.00 0.65 H new ATOM 0 HD2 PHE A 7 -26.607 11.595 -1.997 1.00 1.15 H new ATOM 0 HE1 PHE A 7 -22.389 11.013 0.459 1.00 1.10 H new ATOM 0 HE2 PHE A 7 -25.730 13.424 -0.615 1.00 1.61 H new ATOM 0 HZ PHE A 7 -23.619 13.138 0.615 1.00 1.59 H new ATOM 88 N THR A 8 -24.715 7.608 0.346 1.00 0.16 N ATOM 89 CA THR A 8 -23.708 7.317 1.352 1.00 0.16 C ATOM 90 C THR A 8 -23.537 5.815 1.527 1.00 0.14 C ATOM 91 O THR A 8 -22.439 5.343 1.789 1.00 0.17 O ATOM 92 CB THR A 8 -24.064 7.928 2.705 1.00 0.24 C ATOM 93 OG1 THR A 8 -24.526 9.274 2.537 1.00 0.38 O ATOM 94 CG2 THR A 8 -22.864 7.910 3.639 1.00 0.30 C ATOM 0 H THR A 8 -25.578 8.008 0.714 1.00 0.16 H new ATOM 0 HA THR A 8 -22.777 7.759 0.999 1.00 0.16 H new ATOM 0 HB THR A 8 -24.860 7.329 3.148 1.00 0.24 H new ATOM 0 HG1 THR A 8 -24.154 9.647 1.710 1.00 0.38 H new ATOM 0 HG21 THR A 8 -23.142 8.350 4.597 1.00 0.30 H new ATOM 0 HG22 THR A 8 -22.538 6.881 3.793 1.00 0.30 H new ATOM 0 HG23 THR A 8 -22.051 8.486 3.197 1.00 0.30 H new ATOM 102 N ASP A 9 -24.643 5.074 1.419 1.00 0.16 N ATOM 103 CA ASP A 9 -24.600 3.620 1.544 1.00 0.20 C ATOM 104 C ASP A 9 -23.795 3.077 0.394 1.00 0.18 C ATOM 105 O ASP A 9 -23.100 2.073 0.510 1.00 0.22 O ATOM 106 CB ASP A 9 -26.002 3.027 1.519 1.00 0.29 C ATOM 107 CG ASP A 9 -26.171 1.897 2.514 1.00 1.38 C ATOM 108 OD1 ASP A 9 -25.875 0.738 2.152 1.00 1.56 O ATOM 109 OD2 ASP A 9 -26.596 2.170 3.655 1.00 2.18 O ATOM 0 H ASP A 9 -25.573 5.457 1.246 1.00 0.16 H new ATOM 0 HA ASP A 9 -24.143 3.350 2.496 1.00 0.20 H new ATOM 0 HB2 ASP A 9 -26.728 3.810 1.736 1.00 0.29 H new ATOM 0 HB3 ASP A 9 -26.220 2.660 0.516 1.00 0.29 H new ATOM 114 N ILE A 10 -23.940 3.754 -0.732 1.00 0.17 N ATOM 115 CA ILE A 10 -23.209 3.431 -1.932 1.00 0.19 C ATOM 116 C ILE A 10 -21.735 3.667 -1.663 1.00 0.14 C ATOM 117 O ILE A 10 -20.871 2.884 -2.052 1.00 0.21 O ATOM 118 CB ILE A 10 -23.690 4.335 -3.073 1.00 0.23 C ATOM 119 CG1 ILE A 10 -25.105 3.937 -3.486 1.00 0.28 C ATOM 120 CG2 ILE A 10 -22.736 4.284 -4.259 1.00 0.29 C ATOM 121 CD1 ILE A 10 -25.722 4.858 -4.513 1.00 0.33 C ATOM 0 H ILE A 10 -24.573 4.547 -0.834 1.00 0.17 H new ATOM 0 HA ILE A 10 -23.371 2.391 -2.217 1.00 0.19 H new ATOM 0 HB ILE A 10 -23.706 5.365 -2.717 1.00 0.23 H new ATOM 0 HG12 ILE A 10 -25.085 2.923 -3.886 1.00 0.28 H new ATOM 0 HG13 ILE A 10 -25.740 3.918 -2.600 1.00 0.28 H new ATOM 0 HG21 ILE A 10 -23.105 4.935 -5.051 1.00 0.29 H new ATOM 0 HG22 ILE A 10 -21.747 4.619 -3.945 1.00 0.29 H new ATOM 0 HG23 ILE A 10 -22.672 3.261 -4.631 1.00 0.29 H new ATOM 0 HD11 ILE A 10 -26.726 4.511 -4.756 1.00 0.33 H new ATOM 0 HD12 ILE A 10 -25.775 5.869 -4.110 1.00 0.33 H new ATOM 0 HD13 ILE A 10 -25.110 4.859 -5.415 1.00 0.33 H new ATOM 133 N LEU A 11 -21.481 4.781 -0.993 1.00 0.08 N ATOM 134 CA LEU A 11 -20.144 5.173 -0.591 1.00 0.12 C ATOM 135 C LEU A 11 -19.616 4.196 0.442 1.00 0.12 C ATOM 136 O LEU A 11 -18.433 3.858 0.464 1.00 0.16 O ATOM 137 CB LEU A 11 -20.180 6.588 -0.009 1.00 0.15 C ATOM 138 CG LEU A 11 -20.265 7.719 -1.037 1.00 0.93 C ATOM 139 CD1 LEU A 11 -20.349 9.067 -0.338 1.00 1.36 C ATOM 140 CD2 LEU A 11 -19.069 7.681 -1.979 1.00 1.40 C ATOM 0 H LEU A 11 -22.205 5.442 -0.712 1.00 0.08 H new ATOM 0 HA LEU A 11 -19.483 5.162 -1.458 1.00 0.12 H new ATOM 0 HB2 LEU A 11 -21.035 6.665 0.662 1.00 0.15 H new ATOM 0 HB3 LEU A 11 -19.286 6.736 0.596 1.00 0.15 H new ATOM 0 HG LEU A 11 -21.170 7.578 -1.628 1.00 0.93 H new ATOM 0 HD11 LEU A 11 -20.409 9.860 -1.083 1.00 1.36 H new ATOM 0 HD12 LEU A 11 -21.237 9.095 0.293 1.00 1.36 H new ATOM 0 HD13 LEU A 11 -19.461 9.214 0.277 1.00 1.36 H new ATOM 0 HD21 LEU A 11 -19.149 8.493 -2.702 1.00 1.40 H new ATOM 0 HD22 LEU A 11 -18.150 7.796 -1.405 1.00 1.40 H new ATOM 0 HD23 LEU A 11 -19.051 6.727 -2.506 1.00 1.40 H new ATOM 152 N ALA A 12 -20.520 3.760 1.305 1.00 0.11 N ATOM 153 CA ALA A 12 -20.198 2.815 2.357 1.00 0.14 C ATOM 154 C ALA A 12 -19.859 1.471 1.749 1.00 0.12 C ATOM 155 O ALA A 12 -18.909 0.804 2.155 1.00 0.14 O ATOM 156 CB ALA A 12 -21.367 2.694 3.326 1.00 0.17 C ATOM 0 H ALA A 12 -21.497 4.053 1.294 1.00 0.11 H new ATOM 0 HA ALA A 12 -19.331 3.173 2.913 1.00 0.14 H new ATOM 0 HB1 ALA A 12 -21.116 1.982 4.112 1.00 0.17 H new ATOM 0 HB2 ALA A 12 -21.574 3.668 3.770 1.00 0.17 H new ATOM 0 HB3 ALA A 12 -22.250 2.345 2.790 1.00 0.17 H new ATOM 162 N ALA A 13 -20.659 1.087 0.765 1.00 0.16 N ATOM 163 CA ALA A 13 -20.467 -0.164 0.064 1.00 0.18 C ATOM 164 C ALA A 13 -19.146 -0.143 -0.683 1.00 0.14 C ATOM 165 O ALA A 13 -18.284 -0.971 -0.430 1.00 0.14 O ATOM 166 CB ALA A 13 -21.628 -0.415 -0.887 1.00 0.24 C ATOM 0 H ALA A 13 -21.454 1.634 0.435 1.00 0.16 H new ATOM 0 HA ALA A 13 -20.438 -0.979 0.787 1.00 0.18 H new ATOM 0 HB1 ALA A 13 -21.473 -1.359 -1.409 1.00 0.24 H new ATOM 0 HB2 ALA A 13 -22.558 -0.462 -0.321 1.00 0.24 H new ATOM 0 HB3 ALA A 13 -21.686 0.396 -1.613 1.00 0.24 H new ATOM 172 N ALA A 14 -18.987 0.823 -1.587 1.00 0.15 N ATOM 173 CA ALA A 14 -17.755 0.948 -2.362 1.00 0.17 C ATOM 174 C ALA A 14 -16.556 1.061 -1.442 1.00 0.17 C ATOM 175 O ALA A 14 -15.516 0.464 -1.688 1.00 0.21 O ATOM 176 CB ALA A 14 -17.798 2.160 -3.269 1.00 0.21 C ATOM 0 H ALA A 14 -19.693 1.527 -1.800 1.00 0.15 H new ATOM 0 HA ALA A 14 -17.663 0.051 -2.974 1.00 0.17 H new ATOM 0 HB1 ALA A 14 -16.867 2.226 -3.833 1.00 0.21 H new ATOM 0 HB2 ALA A 14 -18.635 2.067 -3.961 1.00 0.21 H new ATOM 0 HB3 ALA A 14 -17.922 3.060 -2.667 1.00 0.21 H new ATOM 182 N GLY A 15 -16.707 1.856 -0.396 1.00 0.16 N ATOM 183 CA GLY A 15 -15.644 2.030 0.558 1.00 0.17 C ATOM 184 C GLY A 15 -15.168 0.705 1.068 1.00 0.16 C ATOM 185 O GLY A 15 -13.988 0.389 0.992 1.00 0.17 O ATOM 0 H GLY A 15 -17.555 2.386 -0.193 1.00 0.16 H new ATOM 0 HA2 GLY A 15 -14.816 2.565 0.093 1.00 0.17 H new ATOM 0 HA3 GLY A 15 -15.992 2.642 1.390 1.00 0.17 H new ATOM 189 N ARG A 16 -16.111 -0.060 1.591 1.00 0.19 N ATOM 190 CA ARG A 16 -15.844 -1.376 2.121 1.00 0.21 C ATOM 191 C ARG A 16 -15.492 -2.360 1.024 1.00 0.18 C ATOM 192 O ARG A 16 -14.722 -3.284 1.245 1.00 0.18 O ATOM 193 CB ARG A 16 -17.059 -1.855 2.872 1.00 0.31 C ATOM 194 CG ARG A 16 -16.806 -2.108 4.312 1.00 1.05 C ATOM 195 CD ARG A 16 -18.042 -2.701 4.887 1.00 1.55 C ATOM 196 NE ARG A 16 -18.270 -4.067 4.425 1.00 2.69 N ATOM 197 CZ ARG A 16 -18.883 -4.998 5.148 1.00 3.47 C ATOM 198 NH1 ARG A 16 -19.327 -4.713 6.365 1.00 3.40 N ATOM 199 NH2 ARG A 16 -19.054 -6.217 4.655 1.00 4.53 N ATOM 0 H ARG A 16 -17.089 0.222 1.658 1.00 0.19 H new ATOM 0 HA ARG A 16 -14.986 -1.313 2.791 1.00 0.21 H new ATOM 0 HB2 ARG A 16 -17.851 -1.113 2.776 1.00 0.31 H new ATOM 0 HB3 ARG A 16 -17.424 -2.772 2.409 1.00 0.31 H new ATOM 0 HG2 ARG A 16 -15.961 -2.785 4.439 1.00 1.05 H new ATOM 0 HG3 ARG A 16 -16.552 -1.181 4.825 1.00 1.05 H new ATOM 0 HD2 ARG A 16 -17.973 -2.695 5.975 1.00 1.55 H new ATOM 0 HD3 ARG A 16 -18.898 -2.082 4.619 1.00 1.55 H new ATOM 0 HE ARG A 16 -17.940 -4.321 3.494 1.00 2.69 H new ATOM 0 HH11 ARG A 16 -19.198 -3.777 6.749 1.00 3.40 H new ATOM 0 HH12 ARG A 16 -19.797 -5.430 6.917 1.00 3.40 H new ATOM 0 HH21 ARG A 16 -18.715 -6.441 3.720 1.00 4.53 H new ATOM 0 HH22 ARG A 16 -19.525 -6.931 5.211 1.00 4.53 H new ATOM 213 N ILE A 17 -16.067 -2.175 -0.155 1.00 0.17 N ATOM 214 CA ILE A 17 -15.767 -3.060 -1.261 1.00 0.18 C ATOM 215 C ILE A 17 -14.303 -2.908 -1.531 1.00 0.15 C ATOM 216 O ILE A 17 -13.510 -3.832 -1.404 1.00 0.15 O ATOM 217 CB ILE A 17 -16.559 -2.690 -2.534 1.00 0.21 C ATOM 218 CG1 ILE A 17 -18.020 -3.124 -2.383 1.00 0.23 C ATOM 219 CG2 ILE A 17 -15.908 -3.311 -3.764 1.00 0.23 C ATOM 220 CD1 ILE A 17 -18.739 -3.409 -3.689 1.00 0.28 C ATOM 0 H ILE A 17 -16.733 -1.431 -0.365 1.00 0.17 H new ATOM 0 HA ILE A 17 -16.044 -4.082 -1.002 1.00 0.18 H new ATOM 0 HB ILE A 17 -16.543 -1.608 -2.669 1.00 0.21 H new ATOM 0 HG12 ILE A 17 -18.056 -4.019 -1.762 1.00 0.23 H new ATOM 0 HG13 ILE A 17 -18.562 -2.344 -1.849 1.00 0.23 H new ATOM 0 HG21 ILE A 17 -16.478 -3.041 -4.653 1.00 0.23 H new ATOM 0 HG22 ILE A 17 -14.887 -2.941 -3.861 1.00 0.23 H new ATOM 0 HG23 ILE A 17 -15.892 -4.396 -3.659 1.00 0.23 H new ATOM 0 HD11 ILE A 17 -19.766 -3.709 -3.481 1.00 0.28 H new ATOM 0 HD12 ILE A 17 -18.741 -2.511 -4.307 1.00 0.28 H new ATOM 0 HD13 ILE A 17 -18.227 -4.212 -4.219 1.00 0.28 H new ATOM 232 N PHE A 18 -13.985 -1.687 -1.861 1.00 0.15 N ATOM 233 CA PHE A 18 -12.643 -1.260 -2.136 1.00 0.15 C ATOM 234 C PHE A 18 -11.731 -1.596 -0.965 1.00 0.12 C ATOM 235 O PHE A 18 -10.603 -2.038 -1.151 1.00 0.12 O ATOM 236 CB PHE A 18 -12.685 0.243 -2.361 1.00 0.16 C ATOM 237 CG PHE A 18 -11.351 0.882 -2.561 1.00 0.19 C ATOM 238 CD1 PHE A 18 -10.656 1.334 -1.468 1.00 0.19 C ATOM 239 CD2 PHE A 18 -10.803 1.040 -3.823 1.00 0.26 C ATOM 240 CE1 PHE A 18 -9.424 1.941 -1.612 1.00 0.24 C ATOM 241 CE2 PHE A 18 -9.569 1.644 -3.981 1.00 0.30 C ATOM 242 CZ PHE A 18 -8.877 2.096 -2.873 1.00 0.28 C ATOM 0 H PHE A 18 -14.674 -0.940 -1.948 1.00 0.15 H new ATOM 0 HA PHE A 18 -12.250 -1.769 -3.016 1.00 0.15 H new ATOM 0 HB2 PHE A 18 -13.305 0.449 -3.233 1.00 0.16 H new ATOM 0 HB3 PHE A 18 -13.172 0.711 -1.506 1.00 0.16 H new ATOM 0 HD1 PHE A 18 -11.078 1.213 -0.481 1.00 0.19 H new ATOM 0 HD2 PHE A 18 -11.343 0.689 -4.690 1.00 0.26 H new ATOM 0 HE1 PHE A 18 -8.889 2.294 -0.743 1.00 0.24 H new ATOM 0 HE2 PHE A 18 -9.147 1.762 -4.968 1.00 0.30 H new ATOM 0 HZ PHE A 18 -7.913 2.568 -2.991 1.00 0.28 H new ATOM 252 N GLU A 19 -12.242 -1.386 0.245 1.00 0.11 N ATOM 253 CA GLU A 19 -11.473 -1.645 1.456 1.00 0.11 C ATOM 254 C GLU A 19 -11.110 -3.109 1.571 1.00 0.10 C ATOM 255 O GLU A 19 -9.941 -3.456 1.704 1.00 0.12 O ATOM 256 CB GLU A 19 -12.237 -1.202 2.707 1.00 0.14 C ATOM 257 CG GLU A 19 -11.494 -0.171 3.541 1.00 0.25 C ATOM 258 CD GLU A 19 -10.172 -0.692 4.070 1.00 1.27 C ATOM 259 OE1 GLU A 19 -10.175 -1.353 5.130 1.00 1.38 O ATOM 260 OE2 GLU A 19 -9.132 -0.437 3.425 1.00 2.30 O ATOM 0 H GLU A 19 -13.186 -1.037 0.412 1.00 0.11 H new ATOM 0 HA GLU A 19 -10.556 -1.061 1.383 1.00 0.11 H new ATOM 0 HB2 GLU A 19 -13.200 -0.789 2.407 1.00 0.14 H new ATOM 0 HB3 GLU A 19 -12.444 -2.076 3.325 1.00 0.14 H new ATOM 0 HG2 GLU A 19 -11.314 0.718 2.937 1.00 0.25 H new ATOM 0 HG3 GLU A 19 -12.121 0.134 4.379 1.00 0.25 H new ATOM 267 N VAL A 20 -12.119 -3.969 1.516 1.00 0.10 N ATOM 268 CA VAL A 20 -11.885 -5.398 1.616 1.00 0.12 C ATOM 269 C VAL A 20 -11.055 -5.829 0.418 1.00 0.10 C ATOM 270 O VAL A 20 -10.320 -6.816 0.465 1.00 0.12 O ATOM 271 CB VAL A 20 -13.205 -6.203 1.681 1.00 0.14 C ATOM 272 CG1 VAL A 20 -14.086 -5.711 2.830 1.00 0.16 C ATOM 273 CG2 VAL A 20 -13.950 -6.129 0.358 1.00 0.14 C ATOM 0 H VAL A 20 -13.097 -3.703 1.404 1.00 0.10 H new ATOM 0 HA VAL A 20 -11.352 -5.604 2.544 1.00 0.12 H new ATOM 0 HB VAL A 20 -12.955 -7.247 1.870 1.00 0.14 H new ATOM 0 HG11 VAL A 20 -15.008 -6.292 2.856 1.00 0.16 H new ATOM 0 HG12 VAL A 20 -13.554 -5.832 3.774 1.00 0.16 H new ATOM 0 HG13 VAL A 20 -14.324 -4.658 2.681 1.00 0.16 H new ATOM 0 HG21 VAL A 20 -14.874 -6.702 0.428 1.00 0.14 H new ATOM 0 HG22 VAL A 20 -14.184 -5.089 0.130 1.00 0.14 H new ATOM 0 HG23 VAL A 20 -13.326 -6.542 -0.434 1.00 0.14 H new ATOM 283 N MET A 21 -11.196 -5.060 -0.656 1.00 0.10 N ATOM 284 CA MET A 21 -10.456 -5.282 -1.881 1.00 0.11 C ATOM 285 C MET A 21 -9.013 -4.875 -1.661 1.00 0.12 C ATOM 286 O MET A 21 -8.088 -5.433 -2.254 1.00 0.16 O ATOM 287 CB MET A 21 -11.064 -4.454 -3.014 1.00 0.15 C ATOM 288 CG MET A 21 -12.365 -5.028 -3.559 1.00 0.16 C ATOM 289 SD MET A 21 -12.141 -5.930 -5.106 1.00 0.28 S ATOM 290 CE MET A 21 -11.131 -7.305 -4.564 1.00 1.66 C ATOM 0 H MET A 21 -11.831 -4.263 -0.696 1.00 0.10 H new ATOM 0 HA MET A 21 -10.504 -6.336 -2.155 1.00 0.11 H new ATOM 0 HB2 MET A 21 -11.246 -3.441 -2.655 1.00 0.15 H new ATOM 0 HB3 MET A 21 -10.341 -4.379 -3.826 1.00 0.15 H new ATOM 0 HG2 MET A 21 -12.802 -5.695 -2.815 1.00 0.16 H new ATOM 0 HG3 MET A 21 -13.076 -4.217 -3.717 1.00 0.16 H new ATOM 0 HE1 MET A 21 -11.102 -8.065 -5.345 1.00 1.66 H new ATOM 0 HE2 MET A 21 -10.119 -6.955 -4.360 1.00 1.66 H new ATOM 0 HE3 MET A 21 -11.556 -7.733 -3.656 1.00 1.66 H new ATOM 300 N VAL A 22 -8.842 -3.884 -0.790 1.00 0.11 N ATOM 301 CA VAL A 22 -7.531 -3.361 -0.469 1.00 0.14 C ATOM 302 C VAL A 22 -6.795 -4.278 0.498 1.00 0.13 C ATOM 303 O VAL A 22 -5.608 -4.556 0.321 1.00 0.17 O ATOM 304 CB VAL A 22 -7.614 -1.938 0.117 1.00 0.19 C ATOM 305 CG1 VAL A 22 -6.349 -1.590 0.893 1.00 0.22 C ATOM 306 CG2 VAL A 22 -7.845 -0.935 -0.999 1.00 0.22 C ATOM 0 H VAL A 22 -9.607 -3.428 -0.293 1.00 0.11 H new ATOM 0 HA VAL A 22 -6.971 -3.314 -1.403 1.00 0.14 H new ATOM 0 HB VAL A 22 -8.453 -1.899 0.812 1.00 0.19 H new ATOM 0 HG11 VAL A 22 -6.435 -0.581 1.295 1.00 0.22 H new ATOM 0 HG12 VAL A 22 -6.219 -2.297 1.712 1.00 0.22 H new ATOM 0 HG13 VAL A 22 -5.488 -1.643 0.227 1.00 0.22 H new ATOM 0 HG21 VAL A 22 -7.903 0.069 -0.579 1.00 0.22 H new ATOM 0 HG22 VAL A 22 -7.020 -0.984 -1.709 1.00 0.22 H new ATOM 0 HG23 VAL A 22 -8.779 -1.169 -1.511 1.00 0.22 H new ATOM 316 N GLU A 23 -7.501 -4.742 1.523 1.00 0.18 N ATOM 317 CA GLU A 23 -6.914 -5.630 2.506 1.00 0.24 C ATOM 318 C GLU A 23 -6.382 -6.867 1.816 1.00 0.25 C ATOM 319 O GLU A 23 -5.286 -7.341 2.112 1.00 0.30 O ATOM 320 CB GLU A 23 -7.957 -6.007 3.550 1.00 0.35 C ATOM 321 CG GLU A 23 -8.633 -4.802 4.173 1.00 1.22 C ATOM 322 CD GLU A 23 -7.737 -4.073 5.155 1.00 2.02 C ATOM 323 OE1 GLU A 23 -7.000 -3.163 4.722 1.00 2.64 O ATOM 324 OE2 GLU A 23 -7.774 -4.412 6.356 1.00 2.29 O ATOM 0 H GLU A 23 -8.481 -4.515 1.690 1.00 0.18 H new ATOM 0 HA GLU A 23 -6.089 -5.125 3.008 1.00 0.24 H new ATOM 0 HB2 GLU A 23 -8.713 -6.642 3.088 1.00 0.35 H new ATOM 0 HB3 GLU A 23 -7.482 -6.596 4.334 1.00 0.35 H new ATOM 0 HG2 GLU A 23 -8.938 -4.113 3.385 1.00 1.22 H new ATOM 0 HG3 GLU A 23 -9.540 -5.123 4.684 1.00 1.22 H new ATOM 331 N GLY A 24 -7.173 -7.379 0.884 1.00 0.26 N ATOM 332 CA GLY A 24 -6.765 -8.540 0.133 1.00 0.33 C ATOM 333 C GLY A 24 -5.580 -8.223 -0.745 1.00 0.33 C ATOM 334 O GLY A 24 -4.765 -9.096 -1.038 1.00 0.43 O ATOM 0 H GLY A 24 -8.090 -7.008 0.637 1.00 0.26 H new ATOM 0 HA2 GLY A 24 -6.510 -9.349 0.817 1.00 0.33 H new ATOM 0 HA3 GLY A 24 -7.594 -8.891 -0.481 1.00 0.33 H new ATOM 338 N HIS A 25 -5.486 -6.964 -1.175 1.00 0.27 N ATOM 339 CA HIS A 25 -4.367 -6.546 -2.007 1.00 0.35 C ATOM 340 C HIS A 25 -3.075 -6.761 -1.249 1.00 0.43 C ATOM 341 O HIS A 25 -2.118 -7.334 -1.770 1.00 0.57 O ATOM 342 CB HIS A 25 -4.475 -5.076 -2.398 1.00 0.35 C ATOM 343 CG HIS A 25 -3.456 -4.659 -3.412 1.00 0.48 C ATOM 344 ND1 HIS A 25 -3.277 -5.309 -4.615 1.00 0.64 N ATOM 345 CD2 HIS A 25 -2.543 -3.659 -3.388 1.00 0.52 C ATOM 346 CE1 HIS A 25 -2.297 -4.731 -5.285 1.00 0.74 C ATOM 347 NE2 HIS A 25 -1.836 -3.726 -4.563 1.00 0.67 N ATOM 0 H HIS A 25 -6.161 -6.230 -0.963 1.00 0.27 H new ATOM 0 HA HIS A 25 -4.383 -7.143 -2.919 1.00 0.35 H new ATOM 0 HB2 HIS A 25 -5.472 -4.885 -2.795 1.00 0.35 H new ATOM 0 HB3 HIS A 25 -4.363 -4.460 -1.506 1.00 0.35 H new ATOM 0 HD2 HIS A 25 -2.398 -2.943 -2.593 1.00 0.52 H new ATOM 0 HE1 HIS A 25 -1.934 -5.029 -6.258 1.00 0.74 H new ATOM 0 HE2 HIS A 25 -1.077 -3.101 -4.834 1.00 0.67 H new ATOM 356 N TRP A 26 -3.061 -6.297 -0.004 1.00 0.38 N ATOM 357 CA TRP A 26 -1.888 -6.425 0.835 1.00 0.50 C ATOM 358 C TRP A 26 -1.755 -7.825 1.398 1.00 0.51 C ATOM 359 O TRP A 26 -0.790 -8.142 2.084 1.00 0.61 O ATOM 360 CB TRP A 26 -1.899 -5.416 1.967 1.00 0.60 C ATOM 361 CG TRP A 26 -1.979 -4.000 1.506 1.00 0.59 C ATOM 362 CD1 TRP A 26 -3.085 -3.208 1.444 1.00 0.57 C ATOM 363 CD2 TRP A 26 -0.895 -3.216 1.040 1.00 0.87 C ATOM 364 NE1 TRP A 26 -2.743 -1.962 0.969 1.00 0.80 N ATOM 365 CE2 TRP A 26 -1.397 -1.945 0.713 1.00 0.99 C ATOM 366 CE3 TRP A 26 0.454 -3.476 0.874 1.00 1.12 C ATOM 367 CZ2 TRP A 26 -0.579 -0.930 0.224 1.00 1.35 C ATOM 368 CZ3 TRP A 26 1.268 -2.477 0.390 1.00 1.45 C ATOM 369 CH2 TRP A 26 0.752 -1.213 0.071 1.00 1.56 C ATOM 0 H TRP A 26 -3.851 -5.830 0.441 1.00 0.38 H new ATOM 0 HA TRP A 26 -1.026 -6.224 0.199 1.00 0.50 H new ATOM 0 HB2 TRP A 26 -2.746 -5.625 2.620 1.00 0.60 H new ATOM 0 HB3 TRP A 26 -0.997 -5.544 2.565 1.00 0.60 H new ATOM 0 HD1 TRP A 26 -4.082 -3.512 1.726 1.00 0.57 H new ATOM 0 HE1 TRP A 26 -3.385 -1.181 0.831 1.00 0.80 H new ATOM 0 HE3 TRP A 26 0.861 -4.446 1.120 1.00 1.12 H new ATOM 0 HZ2 TRP A 26 -0.978 0.042 -0.025 1.00 1.35 H new ATOM 0 HZ3 TRP A 26 2.322 -2.670 0.254 1.00 1.45 H new ATOM 0 HH2 TRP A 26 1.417 -0.448 -0.302 1.00 1.56 H new ATOM 380 N GLU A 27 -2.748 -8.653 1.178 1.00 0.50 N ATOM 381 CA GLU A 27 -2.646 -10.018 1.634 1.00 0.61 C ATOM 382 C GLU A 27 -1.615 -10.742 0.795 1.00 0.73 C ATOM 383 O GLU A 27 -0.820 -11.533 1.304 1.00 0.86 O ATOM 384 CB GLU A 27 -3.999 -10.722 1.570 1.00 0.64 C ATOM 385 CG GLU A 27 -4.909 -10.400 2.744 1.00 0.62 C ATOM 386 CD GLU A 27 -4.450 -11.055 4.032 1.00 0.71 C ATOM 387 OE1 GLU A 27 -4.849 -12.211 4.285 1.00 0.83 O ATOM 388 OE2 GLU A 27 -3.691 -10.413 4.788 1.00 0.70 O ATOM 0 H GLU A 27 -3.616 -8.414 0.698 1.00 0.50 H new ATOM 0 HA GLU A 27 -2.331 -10.026 2.677 1.00 0.61 H new ATOM 0 HB2 GLU A 27 -4.501 -10.442 0.644 1.00 0.64 H new ATOM 0 HB3 GLU A 27 -3.837 -11.799 1.531 1.00 0.64 H new ATOM 0 HG2 GLU A 27 -4.948 -9.320 2.884 1.00 0.62 H new ATOM 0 HG3 GLU A 27 -5.923 -10.728 2.514 1.00 0.62 H new ATOM 395 N THR A 28 -1.639 -10.462 -0.499 1.00 0.72 N ATOM 396 CA THR A 28 -0.704 -11.072 -1.421 1.00 0.85 C ATOM 397 C THR A 28 0.651 -10.386 -1.344 1.00 0.93 C ATOM 398 O THR A 28 1.665 -10.963 -1.732 1.00 1.10 O ATOM 399 CB THR A 28 -1.216 -11.041 -2.875 1.00 0.84 C ATOM 400 OG1 THR A 28 -0.697 -12.165 -3.597 1.00 1.49 O ATOM 401 CG2 THR A 28 -0.801 -9.758 -3.580 1.00 1.30 C ATOM 0 H THR A 28 -2.298 -9.815 -0.931 1.00 0.72 H new ATOM 0 HA THR A 28 -0.603 -12.115 -1.122 1.00 0.85 H new ATOM 0 HB THR A 28 -2.305 -11.085 -2.848 1.00 0.84 H new ATOM 0 HG1 THR A 28 -1.026 -12.142 -4.520 1.00 1.49 H new ATOM 0 HG21 THR A 28 -1.177 -9.767 -4.603 1.00 1.30 H new ATOM 0 HG22 THR A 28 -1.215 -8.901 -3.049 1.00 1.30 H new ATOM 0 HG23 THR A 28 0.287 -9.686 -3.594 1.00 1.30 H new ATOM 409 N VAL A 29 0.670 -9.143 -0.853 1.00 0.82 N ATOM 410 CA VAL A 29 1.921 -8.408 -0.767 1.00 0.92 C ATOM 411 C VAL A 29 2.909 -9.120 0.123 1.00 1.02 C ATOM 412 O VAL A 29 4.107 -9.076 -0.113 1.00 1.19 O ATOM 413 CB VAL A 29 1.757 -6.956 -0.306 1.00 0.81 C ATOM 414 CG1 VAL A 29 0.821 -6.214 -1.245 1.00 0.82 C ATOM 415 CG2 VAL A 29 1.324 -6.886 1.143 1.00 0.65 C ATOM 0 H VAL A 29 -0.151 -8.639 -0.517 1.00 0.82 H new ATOM 0 HA VAL A 29 2.304 -8.371 -1.787 1.00 0.92 H new ATOM 0 HB VAL A 29 2.723 -6.454 -0.352 1.00 0.81 H new ATOM 0 HG11 VAL A 29 0.711 -5.183 -0.909 1.00 0.82 H new ATOM 0 HG12 VAL A 29 1.234 -6.225 -2.254 1.00 0.82 H new ATOM 0 HG13 VAL A 29 -0.154 -6.701 -1.247 1.00 0.82 H new ATOM 0 HG21 VAL A 29 1.216 -5.843 1.441 1.00 0.65 H new ATOM 0 HG22 VAL A 29 0.369 -7.398 1.263 1.00 0.65 H new ATOM 0 HG23 VAL A 29 2.074 -7.367 1.771 1.00 0.65 H new ATOM 425 N GLY A 30 2.409 -9.786 1.147 1.00 0.97 N ATOM 426 CA GLY A 30 3.294 -10.543 2.016 1.00 1.12 C ATOM 427 C GLY A 30 4.171 -11.487 1.206 1.00 1.36 C ATOM 428 O GLY A 30 5.043 -12.167 1.745 1.00 1.52 O ATOM 0 H GLY A 30 1.420 -9.820 1.395 1.00 0.97 H new ATOM 0 HA2 GLY A 30 3.920 -9.859 2.589 1.00 1.12 H new ATOM 0 HA3 GLY A 30 2.705 -11.113 2.734 1.00 1.12 H new ATOM 432 N MET A 31 3.901 -11.527 -0.101 1.00 1.40 N ATOM 433 CA MET A 31 4.647 -12.336 -1.049 1.00 1.65 C ATOM 434 C MET A 31 5.521 -11.447 -1.930 1.00 1.73 C ATOM 435 O MET A 31 6.750 -11.492 -1.852 1.00 1.88 O ATOM 436 CB MET A 31 3.674 -13.105 -1.933 1.00 1.76 C ATOM 437 CG MET A 31 2.707 -13.983 -1.161 1.00 1.61 C ATOM 438 SD MET A 31 3.212 -15.714 -1.106 1.00 2.26 S ATOM 439 CE MET A 31 4.731 -15.608 -0.163 1.00 3.02 C ATOM 0 H MET A 31 3.147 -10.989 -0.529 1.00 1.40 H new ATOM 0 HA MET A 31 5.281 -13.030 -0.497 1.00 1.65 H new ATOM 0 HB2 MET A 31 3.105 -12.395 -2.534 1.00 1.76 H new ATOM 0 HB3 MET A 31 4.241 -13.727 -2.626 1.00 1.76 H new ATOM 0 HG2 MET A 31 2.616 -13.605 -0.143 1.00 1.61 H new ATOM 0 HG3 MET A 31 1.719 -13.913 -1.617 1.00 1.61 H new ATOM 0 HE1 MET A 31 4.950 -16.578 0.284 1.00 3.02 H new ATOM 0 HE2 MET A 31 5.549 -15.319 -0.822 1.00 3.02 H new ATOM 0 HE3 MET A 31 4.619 -14.863 0.625 1.00 3.02 H new ATOM 449 N LEU A 32 4.870 -10.640 -2.772 1.00 1.67 N ATOM 450 CA LEU A 32 5.578 -9.733 -3.672 1.00 1.80 C ATOM 451 C LEU A 32 6.435 -8.763 -2.874 1.00 1.77 C ATOM 452 O LEU A 32 7.567 -8.454 -3.246 1.00 1.92 O ATOM 453 CB LEU A 32 4.589 -8.972 -4.564 1.00 1.76 C ATOM 454 CG LEU A 32 3.711 -7.946 -3.851 1.00 1.52 C ATOM 455 CD1 LEU A 32 4.349 -6.566 -3.901 1.00 1.59 C ATOM 456 CD2 LEU A 32 2.321 -7.916 -4.466 1.00 1.43 C ATOM 0 H LEU A 32 3.854 -10.598 -2.847 1.00 1.67 H new ATOM 0 HA LEU A 32 6.229 -10.324 -4.316 1.00 1.80 H new ATOM 0 HB2 LEU A 32 5.151 -8.461 -5.346 1.00 1.76 H new ATOM 0 HB3 LEU A 32 3.942 -9.696 -5.058 1.00 1.76 H new ATOM 0 HG LEU A 32 3.618 -8.241 -2.806 1.00 1.52 H new ATOM 0 HD11 LEU A 32 3.708 -5.850 -3.387 1.00 1.59 H new ATOM 0 HD12 LEU A 32 5.322 -6.597 -3.412 1.00 1.59 H new ATOM 0 HD13 LEU A 32 4.475 -6.261 -4.940 1.00 1.59 H new ATOM 0 HD21 LEU A 32 1.709 -7.179 -3.946 1.00 1.43 H new ATOM 0 HD22 LEU A 32 2.395 -7.647 -5.520 1.00 1.43 H new ATOM 0 HD23 LEU A 32 1.861 -8.900 -4.374 1.00 1.43 H new ATOM 468 N PHE A 33 5.874 -8.287 -1.772 1.00 1.58 N ATOM 469 CA PHE A 33 6.569 -7.361 -0.893 1.00 1.55 C ATOM 470 C PHE A 33 7.740 -8.068 -0.237 1.00 1.67 C ATOM 471 O PHE A 33 8.826 -7.514 -0.125 1.00 1.79 O ATOM 472 CB PHE A 33 5.618 -6.803 0.179 1.00 1.32 C ATOM 473 CG PHE A 33 6.220 -5.738 1.061 1.00 1.38 C ATOM 474 CD1 PHE A 33 7.338 -5.022 0.659 1.00 1.60 C ATOM 475 CD2 PHE A 33 5.657 -5.450 2.294 1.00 1.38 C ATOM 476 CE1 PHE A 33 7.882 -4.044 1.469 1.00 1.70 C ATOM 477 CE2 PHE A 33 6.197 -4.473 3.109 1.00 1.50 C ATOM 478 CZ PHE A 33 7.310 -3.769 2.696 1.00 1.60 C ATOM 0 H PHE A 33 4.932 -8.530 -1.465 1.00 1.58 H new ATOM 0 HA PHE A 33 6.936 -6.524 -1.487 1.00 1.55 H new ATOM 0 HB2 PHE A 33 4.737 -6.392 -0.314 1.00 1.32 H new ATOM 0 HB3 PHE A 33 5.277 -7.626 0.807 1.00 1.32 H new ATOM 0 HD1 PHE A 33 7.789 -5.232 -0.300 1.00 1.60 H new ATOM 0 HD2 PHE A 33 4.785 -5.996 2.622 1.00 1.38 H new ATOM 0 HE1 PHE A 33 8.753 -3.495 1.143 1.00 1.70 H new ATOM 0 HE2 PHE A 33 5.748 -4.261 4.068 1.00 1.50 H new ATOM 0 HZ PHE A 33 7.733 -3.005 3.331 1.00 1.60 H new ATOM 488 N ASP A 34 7.502 -9.306 0.183 1.00 1.68 N ATOM 489 CA ASP A 34 8.526 -10.109 0.839 1.00 1.83 C ATOM 490 C ASP A 34 9.732 -10.310 -0.065 1.00 2.12 C ATOM 491 O ASP A 34 10.856 -10.448 0.412 1.00 2.24 O ATOM 492 CB ASP A 34 7.942 -11.461 1.235 1.00 1.89 C ATOM 493 CG ASP A 34 8.259 -11.841 2.667 1.00 2.14 C ATOM 494 OD1 ASP A 34 7.606 -11.299 3.583 1.00 2.18 O ATOM 495 OD2 ASP A 34 9.159 -12.681 2.873 1.00 2.48 O ATOM 0 H ASP A 34 6.603 -9.777 0.080 1.00 1.68 H new ATOM 0 HA ASP A 34 8.858 -9.578 1.731 1.00 1.83 H new ATOM 0 HB2 ASP A 34 6.861 -11.438 1.101 1.00 1.89 H new ATOM 0 HB3 ASP A 34 8.330 -12.229 0.566 1.00 1.89 H new ATOM 500 N SER A 35 9.498 -10.333 -1.372 1.00 2.27 N ATOM 501 CA SER A 35 10.584 -10.504 -2.327 1.00 2.60 C ATOM 502 C SER A 35 11.614 -9.399 -2.140 1.00 2.71 C ATOM 503 O SER A 35 12.742 -9.491 -2.626 1.00 3.04 O ATOM 504 CB SER A 35 10.046 -10.489 -3.759 1.00 2.65 C ATOM 505 OG SER A 35 9.128 -11.547 -3.971 1.00 3.17 O ATOM 0 H SER A 35 8.573 -10.236 -1.791 1.00 2.27 H new ATOM 0 HA SER A 35 11.060 -11.468 -2.149 1.00 2.60 H new ATOM 0 HB2 SER A 35 9.558 -9.535 -3.957 1.00 2.65 H new ATOM 0 HB3 SER A 35 10.874 -10.576 -4.463 1.00 2.65 H new ATOM 0 HG SER A 35 8.373 -11.453 -3.354 1.00 3.17 H new ATOM 511 N LEU A 36 11.207 -8.352 -1.428 1.00 2.48 N ATOM 512 CA LEU A 36 12.074 -7.219 -1.156 1.00 2.64 C ATOM 513 C LEU A 36 11.566 -6.424 0.042 1.00 2.36 C ATOM 514 O LEU A 36 11.717 -5.203 0.106 1.00 2.41 O ATOM 515 CB LEU A 36 12.147 -6.319 -2.383 1.00 2.80 C ATOM 516 CG LEU A 36 10.789 -5.930 -2.961 1.00 2.42 C ATOM 517 CD1 LEU A 36 10.795 -4.480 -3.418 1.00 2.53 C ATOM 518 CD2 LEU A 36 10.417 -6.852 -4.113 1.00 2.66 C ATOM 0 H LEU A 36 10.273 -8.269 -1.027 1.00 2.48 H new ATOM 0 HA LEU A 36 13.070 -7.594 -0.922 1.00 2.64 H new ATOM 0 HB2 LEU A 36 12.690 -5.411 -2.121 1.00 2.80 H new ATOM 0 HB3 LEU A 36 12.726 -6.825 -3.156 1.00 2.80 H new ATOM 0 HG LEU A 36 10.039 -6.037 -2.177 1.00 2.42 H new ATOM 0 HD11 LEU A 36 9.818 -4.223 -3.827 1.00 2.53 H new ATOM 0 HD12 LEU A 36 11.015 -3.832 -2.570 1.00 2.53 H new ATOM 0 HD13 LEU A 36 11.557 -4.344 -4.186 1.00 2.53 H new ATOM 0 HD21 LEU A 36 9.446 -6.561 -4.513 1.00 2.66 H new ATOM 0 HD22 LEU A 36 11.170 -6.777 -4.897 1.00 2.66 H new ATOM 0 HD23 LEU A 36 10.368 -7.880 -3.755 1.00 2.66 H new ATOM 530 N GLY A 37 10.969 -7.134 0.984 1.00 2.15 N ATOM 531 CA GLY A 37 10.438 -6.514 2.181 1.00 1.97 C ATOM 532 C GLY A 37 10.679 -7.396 3.377 1.00 2.17 C ATOM 533 O GLY A 37 10.195 -7.136 4.477 1.00 2.46 O ATOM 0 H GLY A 37 10.841 -8.145 0.940 1.00 2.15 H new ATOM 0 HA2 GLY A 37 10.909 -5.543 2.336 1.00 1.97 H new ATOM 0 HA3 GLY A 37 9.369 -6.334 2.062 1.00 1.97 H new ATOM 621 N ILE A 43 18.865 -4.622 1.637 1.00 4.83 N ATOM 622 CA ILE A 43 19.513 -4.260 0.383 1.00 5.13 C ATOM 623 C ILE A 43 18.717 -3.191 -0.358 1.00 5.47 C ATOM 624 O ILE A 43 19.292 -2.255 -0.905 1.00 6.14 O ATOM 625 CB ILE A 43 19.698 -5.483 -0.536 1.00 4.73 C ATOM 626 CG1 ILE A 43 20.483 -6.579 0.194 1.00 4.70 C ATOM 627 CG2 ILE A 43 20.404 -5.075 -1.821 1.00 5.16 C ATOM 628 CD1 ILE A 43 20.704 -7.834 -0.626 1.00 4.63 C ATOM 0 HA ILE A 43 20.495 -3.864 0.640 1.00 5.13 H new ATOM 0 HB ILE A 43 18.717 -5.880 -0.797 1.00 4.73 H new ATOM 0 HG12 ILE A 43 21.452 -6.179 0.494 1.00 4.70 H new ATOM 0 HG13 ILE A 43 19.951 -6.844 1.108 1.00 4.70 H new ATOM 0 HG21 ILE A 43 20.528 -5.949 -2.461 1.00 5.16 H new ATOM 0 HG22 ILE A 43 19.808 -4.326 -2.342 1.00 5.16 H new ATOM 0 HG23 ILE A 43 21.382 -4.658 -1.582 1.00 5.16 H new ATOM 0 HD11 ILE A 43 21.266 -8.559 -0.037 1.00 4.63 H new ATOM 0 HD12 ILE A 43 19.741 -8.261 -0.904 1.00 4.63 H new ATOM 0 HD13 ILE A 43 21.264 -7.586 -1.527 1.00 4.63 H new ATOM 640 N ASN A 44 17.394 -3.339 -0.377 1.00 5.18 N ATOM 641 CA ASN A 44 16.530 -2.374 -1.054 1.00 5.77 C ATOM 642 C ASN A 44 16.689 -0.980 -0.460 1.00 6.52 C ATOM 643 O ASN A 44 16.838 -0.002 -1.188 1.00 7.25 O ATOM 644 CB ASN A 44 15.068 -2.809 -0.977 1.00 5.52 C ATOM 645 CG ASN A 44 14.701 -3.785 -2.074 1.00 5.43 C ATOM 646 OD1 ASN A 44 13.697 -3.613 -2.765 1.00 6.04 O ATOM 647 ND2 ASN A 44 15.509 -4.824 -2.231 1.00 4.85 N ATOM 0 H ASN A 44 16.899 -4.113 0.066 1.00 5.18 H new ATOM 0 HA ASN A 44 16.833 -2.339 -2.100 1.00 5.77 H new ATOM 0 HB2 ASN A 44 14.878 -3.268 -0.007 1.00 5.52 H new ATOM 0 HB3 ASN A 44 14.426 -1.931 -1.045 1.00 5.52 H new ATOM 0 HD21 ASN A 44 15.309 -5.522 -2.948 1.00 4.85 H new ATOM 0 HD22 ASN A 44 16.330 -4.926 -1.635 1.00 4.85 H new ATOM 654 N ARG A 45 16.639 -0.895 0.866 1.00 6.45 N ATOM 655 CA ARG A 45 16.783 0.378 1.561 1.00 7.27 C ATOM 656 C ARG A 45 18.130 1.015 1.263 1.00 7.88 C ATOM 657 O ARG A 45 18.200 2.182 0.875 1.00 8.68 O ATOM 658 CB ARG A 45 16.632 0.177 3.066 1.00 7.14 C ATOM 659 CG ARG A 45 15.338 0.731 3.630 1.00 7.36 C ATOM 660 CD ARG A 45 15.268 2.242 3.490 1.00 7.91 C ATOM 661 NE ARG A 45 16.387 2.901 4.157 1.00 8.42 N ATOM 662 CZ ARG A 45 16.519 4.221 4.249 1.00 9.23 C ATOM 663 NH1 ARG A 45 15.603 5.021 3.721 1.00 9.60 N ATOM 664 NH2 ARG A 45 17.570 4.741 4.869 1.00 9.82 N ATOM 0 H ARG A 45 16.499 -1.696 1.482 1.00 6.45 H new ATOM 0 HA ARG A 45 15.999 1.045 1.204 1.00 7.27 H new ATOM 0 HB2 ARG A 45 16.688 -0.889 3.288 1.00 7.14 H new ATOM 0 HB3 ARG A 45 17.472 0.653 3.573 1.00 7.14 H new ATOM 0 HG2 ARG A 45 14.492 0.278 3.114 1.00 7.36 H new ATOM 0 HG3 ARG A 45 15.253 0.458 4.682 1.00 7.36 H new ATOM 0 HD2 ARG A 45 15.266 2.509 2.433 1.00 7.91 H new ATOM 0 HD3 ARG A 45 14.330 2.603 3.912 1.00 7.91 H new ATOM 0 HE ARG A 45 17.109 2.315 4.577 1.00 8.42 H new ATOM 0 HH11 ARG A 45 14.794 4.624 3.243 1.00 9.60 H new ATOM 0 HH12 ARG A 45 15.707 6.033 3.793 1.00 9.60 H new ATOM 0 HH21 ARG A 45 18.277 4.128 5.275 1.00 9.82 H new ATOM 0 HH22 ARG A 45 17.671 5.754 4.939 1.00 9.82 H new ATOM 678 N ASN A 46 19.198 0.248 1.447 1.00 7.60 N ATOM 679 CA ASN A 46 20.533 0.756 1.194 1.00 8.22 C ATOM 680 C ASN A 46 20.648 1.144 -0.269 1.00 8.45 C ATOM 681 O ASN A 46 21.335 2.102 -0.625 1.00 9.20 O ATOM 682 CB ASN A 46 21.580 -0.299 1.554 1.00 7.95 C ATOM 683 CG ASN A 46 21.536 -0.673 3.024 1.00 8.02 C ATOM 684 OD1 ASN A 46 21.368 0.186 3.889 1.00 8.72 O ATOM 685 ND2 ASN A 46 21.670 -1.963 3.313 1.00 7.37 N ATOM 0 H ASN A 46 19.163 -0.720 1.768 1.00 7.60 H new ATOM 0 HA ASN A 46 20.712 1.634 1.814 1.00 8.22 H new ATOM 0 HB2 ASN A 46 21.417 -1.191 0.949 1.00 7.95 H new ATOM 0 HB3 ASN A 46 22.573 0.077 1.306 1.00 7.95 H new ATOM 0 HD21 ASN A 46 21.635 -2.274 4.284 1.00 7.37 H new ATOM 0 HD22 ASN A 46 21.808 -2.642 2.564 1.00 7.37 H new ATOM 692 N ALA A 47 19.963 0.381 -1.111 1.00 7.85 N ATOM 693 CA ALA A 47 19.947 0.641 -2.542 1.00 8.12 C ATOM 694 C ALA A 47 19.221 1.947 -2.825 1.00 8.87 C ATOM 695 O ALA A 47 19.657 2.748 -3.646 1.00 9.50 O ATOM 696 CB ALA A 47 19.281 -0.508 -3.284 1.00 7.44 C ATOM 0 H ALA A 47 19.409 -0.426 -0.824 1.00 7.85 H new ATOM 0 HA ALA A 47 20.975 0.727 -2.894 1.00 8.12 H new ATOM 0 HB1 ALA A 47 19.278 -0.297 -4.353 1.00 7.44 H new ATOM 0 HB2 ALA A 47 19.832 -1.430 -3.098 1.00 7.44 H new ATOM 0 HB3 ALA A 47 18.255 -0.622 -2.933 1.00 7.44 H new ATOM 702 N TYR A 48 18.109 2.153 -2.123 1.00 8.85 N ATOM 703 CA TYR A 48 17.298 3.354 -2.282 1.00 9.62 C ATOM 704 C TYR A 48 18.079 4.587 -1.860 1.00 10.45 C ATOM 705 O TYR A 48 17.778 5.705 -2.280 1.00 11.25 O ATOM 706 CB TYR A 48 16.023 3.240 -1.449 1.00 9.38 C ATOM 707 CG TYR A 48 14.766 3.572 -2.224 1.00 9.74 C ATOM 708 CD1 TYR A 48 14.176 2.633 -3.062 1.00 9.60 C ATOM 709 CD2 TYR A 48 14.173 4.823 -2.119 1.00 10.35 C ATOM 710 CE1 TYR A 48 13.030 2.934 -3.773 1.00 10.10 C ATOM 711 CE2 TYR A 48 13.026 5.131 -2.826 1.00 10.80 C ATOM 712 CZ TYR A 48 12.459 4.184 -3.652 1.00 10.68 C ATOM 713 OH TYR A 48 11.318 4.487 -4.359 1.00 11.26 O ATOM 0 H TYR A 48 17.748 1.495 -1.432 1.00 8.85 H new ATOM 0 HA TYR A 48 17.032 3.452 -3.335 1.00 9.62 H new ATOM 0 HB2 TYR A 48 15.943 2.226 -1.058 1.00 9.38 H new ATOM 0 HB3 TYR A 48 16.098 3.907 -0.590 1.00 9.38 H new ATOM 0 HD1 TYR A 48 14.620 1.653 -3.159 1.00 9.60 H new ATOM 0 HD2 TYR A 48 14.615 5.568 -1.474 1.00 10.35 H new ATOM 0 HE1 TYR A 48 12.583 2.194 -4.421 1.00 10.10 H new ATOM 0 HE2 TYR A 48 12.576 6.108 -2.732 1.00 10.80 H new ATOM 0 HH TYR A 48 11.045 5.407 -4.160 1.00 11.26 H new ATOM 723 N GLY A 49 19.082 4.371 -1.016 1.00 10.32 N ATOM 724 CA GLY A 49 19.915 5.464 -0.542 1.00 11.16 C ATOM 725 C GLY A 49 20.607 6.220 -1.668 1.00 11.87 C ATOM 726 O GLY A 49 21.367 7.155 -1.415 1.00 12.64 O ATOM 0 H GLY A 49 19.335 3.454 -0.649 1.00 10.32 H new ATOM 0 HA2 GLY A 49 19.301 6.159 0.030 1.00 11.16 H new ATOM 0 HA3 GLY A 49 20.669 5.069 0.139 1.00 11.16 H new ATOM 730 N SER A 50 20.345 5.818 -2.910 1.00 11.66 N ATOM 731 CA SER A 50 20.941 6.466 -4.073 1.00 12.32 C ATOM 732 C SER A 50 20.210 6.061 -5.351 1.00 12.14 C ATOM 733 O SER A 50 20.013 6.876 -6.252 1.00 12.80 O ATOM 734 CB SER A 50 22.425 6.106 -4.180 1.00 12.35 C ATOM 735 OG SER A 50 23.026 6.738 -5.297 1.00 12.96 O ATOM 0 H SER A 50 19.721 5.043 -3.136 1.00 11.66 H new ATOM 0 HA SER A 50 20.847 7.545 -3.948 1.00 12.32 H new ATOM 0 HB2 SER A 50 22.941 6.405 -3.268 1.00 12.35 H new ATOM 0 HB3 SER A 50 22.534 5.025 -4.268 1.00 12.35 H new ATOM 0 HG SER A 50 23.974 6.492 -5.341 1.00 12.96 H new ATOM 741 N MET A 51 19.814 4.796 -5.418 1.00 11.31 N ATOM 742 CA MET A 51 19.097 4.271 -6.576 1.00 11.18 C ATOM 743 C MET A 51 17.661 4.784 -6.603 1.00 11.47 C ATOM 744 O MET A 51 17.057 4.914 -7.670 1.00 11.79 O ATOM 745 CB MET A 51 19.097 2.739 -6.551 1.00 10.23 C ATOM 746 CG MET A 51 20.485 2.125 -6.638 1.00 10.00 C ATOM 747 SD MET A 51 21.321 2.515 -8.186 1.00 10.24 S ATOM 748 CE MET A 51 22.865 1.632 -7.967 1.00 10.49 C ATOM 0 H MET A 51 19.978 4.111 -4.681 1.00 11.31 H new ATOM 0 HA MET A 51 19.608 4.616 -7.475 1.00 11.18 H new ATOM 0 HB2 MET A 51 18.616 2.400 -5.633 1.00 10.23 H new ATOM 0 HB3 MET A 51 18.494 2.371 -7.381 1.00 10.23 H new ATOM 0 HG2 MET A 51 21.089 2.482 -5.804 1.00 10.00 H new ATOM 0 HG3 MET A 51 20.406 1.043 -6.535 1.00 10.00 H new ATOM 0 HE1 MET A 51 23.494 1.776 -8.845 1.00 10.49 H new ATOM 0 HE2 MET A 51 23.380 2.013 -7.085 1.00 10.49 H new ATOM 0 HE3 MET A 51 22.661 0.569 -7.837 1.00 10.49 H new ATOM 758 N GLY A 52 17.121 5.074 -5.423 1.00 11.45 N ATOM 759 CA GLY A 52 15.757 5.563 -5.329 1.00 11.79 C ATOM 760 C GLY A 52 15.688 7.072 -5.202 1.00 12.77 C ATOM 761 O GLY A 52 14.723 7.612 -4.663 1.00 12.99 O ATOM 0 H GLY A 52 17.604 4.979 -4.530 1.00 11.45 H new ATOM 0 HA2 GLY A 52 15.201 5.250 -6.213 1.00 11.79 H new ATOM 0 HA3 GLY A 52 15.270 5.107 -4.468 1.00 11.79 H new