USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 196 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 9 GLN : amide:sc= -5.11! C(o=-5.1!,f=-12!) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 70:sc= -1 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.132 K(o=-0.13,f=-1.5) USER MOD Single : A 26 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 15 N PRO A 2 3.905 2.978 1.379 1.00 34.45 N ATOM 16 CA PRO A 2 3.756 2.019 0.281 1.00 62.24 C ATOM 17 C PRO A 2 4.878 2.135 -0.745 1.00 64.43 C ATOM 18 O PRO A 2 5.419 3.218 -0.970 1.00 1.44 O ATOM 19 CB PRO A 2 2.415 2.405 -0.348 1.00 60.32 C ATOM 20 CG PRO A 2 2.237 3.844 -0.008 1.00 3.12 C ATOM 21 CD PRO A 2 2.879 4.034 1.339 1.00 60.52 C ATOM 0 HA PRO A 2 3.796 0.988 0.632 1.00 62.24 H new ATOM 0 HB2 PRO A 2 2.425 2.252 -1.427 1.00 60.32 H new ATOM 0 HB3 PRO A 2 1.601 1.800 0.052 1.00 60.32 H new ATOM 0 HG2 PRO A 2 2.705 4.483 -0.757 1.00 3.12 H new ATOM 0 HG3 PRO A 2 1.180 4.110 0.022 1.00 3.12 H new ATOM 0 HD2 PRO A 2 3.319 5.026 1.438 1.00 60.52 H new ATOM 0 HD3 PRO A 2 2.157 3.924 2.148 1.00 60.52 H new ATOM 29 N LEU A 3 5.224 1.012 -1.366 1.00 42.21 N ATOM 30 CA LEU A 3 6.283 0.988 -2.370 1.00 34.13 C ATOM 31 C LEU A 3 5.834 1.682 -3.652 1.00 34.13 C ATOM 32 O LEU A 3 4.652 1.963 -3.853 1.00 41.52 O ATOM 33 CB LEU A 3 6.691 -0.455 -2.674 1.00 4.55 C ATOM 34 CG LEU A 3 6.326 -0.977 -4.063 1.00 73.32 C ATOM 35 CD1 LEU A 3 7.024 -2.301 -4.336 1.00 54.43 C ATOM 36 CD2 LEU A 3 4.817 -1.130 -4.196 1.00 25.34 C ATOM 0 H LEU A 3 4.787 0.107 -1.192 1.00 42.21 H new ATOM 0 HA LEU A 3 7.142 1.526 -1.969 1.00 34.13 H new ATOM 0 HB2 LEU A 3 7.770 -0.540 -2.548 1.00 4.55 H new ATOM 0 HB3 LEU A 3 6.231 -1.106 -1.931 1.00 4.55 H new ATOM 0 HG LEU A 3 6.664 -0.252 -4.803 1.00 73.32 H new ATOM 0 HD11 LEU A 3 6.752 -2.658 -5.330 1.00 54.43 H new ATOM 0 HD12 LEU A 3 8.104 -2.161 -4.284 1.00 54.43 H new ATOM 0 HD13 LEU A 3 6.717 -3.035 -3.591 1.00 54.43 H new ATOM 0 HD21 LEU A 3 4.575 -1.503 -5.191 1.00 25.34 H new ATOM 0 HD22 LEU A 3 4.455 -1.835 -3.447 1.00 25.34 H new ATOM 0 HD23 LEU A 3 4.338 -0.162 -4.045 1.00 25.34 H new ATOM 48 N PRO A 4 6.797 1.963 -4.541 1.00 42.33 N ATOM 49 CA PRO A 4 6.525 2.625 -5.821 1.00 12.24 C ATOM 50 C PRO A 4 5.759 1.727 -6.786 1.00 44.14 C ATOM 51 O PRO A 4 5.822 0.501 -6.692 1.00 4.35 O ATOM 52 CB PRO A 4 7.922 2.930 -6.367 1.00 31.12 C ATOM 53 CG PRO A 4 8.807 1.915 -5.730 1.00 3.33 C ATOM 54 CD PRO A 4 8.227 1.656 -4.367 1.00 52.40 C ATOM 0 HA PRO A 4 5.899 3.509 -5.698 1.00 12.24 H new ATOM 0 HB2 PRO A 4 7.948 2.852 -7.454 1.00 31.12 H new ATOM 0 HB3 PRO A 4 8.234 3.943 -6.113 1.00 31.12 H new ATOM 0 HG2 PRO A 4 8.839 1.000 -6.321 1.00 3.33 H new ATOM 0 HG3 PRO A 4 9.831 2.282 -5.655 1.00 3.33 H new ATOM 0 HD2 PRO A 4 8.381 0.623 -4.054 1.00 52.40 H new ATOM 0 HD3 PRO A 4 8.685 2.291 -3.608 1.00 52.40 H new ATOM 62 N ASP A 5 5.038 2.345 -7.715 1.00 73.42 N ATOM 63 CA ASP A 5 4.261 1.601 -8.700 1.00 20.40 C ATOM 64 C ASP A 5 5.084 1.341 -9.958 1.00 1.31 C ATOM 65 O ASP A 5 5.116 0.223 -10.473 1.00 14.13 O ATOM 66 CB ASP A 5 2.986 2.365 -9.059 1.00 12.15 C ATOM 67 CG ASP A 5 2.602 3.380 -8.000 1.00 2.13 C ATOM 68 OD1 ASP A 5 2.239 2.962 -6.880 1.00 62.22 O ATOM 69 OD2 ASP A 5 2.666 4.593 -8.290 1.00 71.32 O ATOM 0 H ASP A 5 4.975 3.359 -7.807 1.00 73.42 H new ATOM 0 HA ASP A 5 3.988 0.641 -8.261 1.00 20.40 H new ATOM 0 HB2 ASP A 5 3.127 2.874 -10.012 1.00 12.15 H new ATOM 0 HB3 ASP A 5 2.168 1.658 -9.194 1.00 12.15 H new ATOM 74 N CYS A 6 5.749 2.382 -10.449 1.00 14.00 N ATOM 75 CA CYS A 6 6.571 2.269 -11.647 1.00 71.55 C ATOM 76 C CYS A 6 7.656 1.212 -11.464 1.00 62.54 C ATOM 77 O CYS A 6 8.303 0.796 -12.427 1.00 12.43 O ATOM 78 CB CYS A 6 7.209 3.618 -11.983 1.00 62.10 C ATOM 79 SG CYS A 6 8.981 3.725 -11.573 1.00 32.13 S ATOM 0 H CYS A 6 5.734 3.314 -10.035 1.00 14.00 H new ATOM 0 HA CYS A 6 5.927 1.964 -12.472 1.00 71.55 H new ATOM 0 HB2 CYS A 6 7.081 3.813 -13.048 1.00 62.10 H new ATOM 0 HB3 CYS A 6 6.675 4.404 -11.448 1.00 62.10 H new ATOM 84 N CYS A 7 7.850 0.780 -10.223 1.00 24.13 N ATOM 85 CA CYS A 7 8.857 -0.228 -9.912 1.00 34.14 C ATOM 86 C CYS A 7 8.286 -1.634 -10.072 1.00 34.20 C ATOM 87 O CYS A 7 9.019 -2.586 -10.339 1.00 70.31 O ATOM 88 CB CYS A 7 9.377 -0.037 -8.486 1.00 13.44 C ATOM 89 SG CYS A 7 10.973 -0.853 -8.160 1.00 53.44 S ATOM 0 H CYS A 7 7.323 1.112 -9.415 1.00 24.13 H new ATOM 0 HA CYS A 7 9.684 -0.108 -10.612 1.00 34.14 H new ATOM 0 HB2 CYS A 7 9.480 1.030 -8.288 1.00 13.44 H new ATOM 0 HB3 CYS A 7 8.635 -0.421 -7.786 1.00 13.44 H new ATOM 94 N ARG A 8 6.973 -1.756 -9.907 1.00 55.12 N ATOM 95 CA ARG A 8 6.303 -3.045 -10.033 1.00 0.14 C ATOM 96 C ARG A 8 6.076 -3.399 -11.499 1.00 61.23 C ATOM 97 O ARG A 8 6.117 -4.570 -11.878 1.00 13.52 O ATOM 98 CB ARG A 8 4.966 -3.024 -9.289 1.00 41.43 C ATOM 99 CG ARG A 8 5.056 -3.532 -7.860 1.00 0.34 C ATOM 100 CD ARG A 8 4.078 -4.669 -7.610 1.00 63.42 C ATOM 101 NE ARG A 8 4.340 -5.349 -6.344 1.00 44.32 N ATOM 102 CZ ARG A 8 3.951 -6.591 -6.083 1.00 31.44 C ATOM 103 NH1 ARG A 8 3.286 -7.287 -6.995 1.00 33.15 N ATOM 104 NH2 ARG A 8 4.227 -7.141 -4.907 1.00 1.01 N ATOM 0 H ARG A 8 6.352 -0.978 -9.686 1.00 55.12 H new ATOM 0 HA ARG A 8 6.946 -3.805 -9.589 1.00 0.14 H new ATOM 0 HB2 ARG A 8 4.581 -2.004 -9.279 1.00 41.43 H new ATOM 0 HB3 ARG A 8 4.246 -3.631 -9.837 1.00 41.43 H new ATOM 0 HG2 ARG A 8 6.071 -3.873 -7.657 1.00 0.34 H new ATOM 0 HG3 ARG A 8 4.850 -2.715 -7.169 1.00 0.34 H new ATOM 0 HD2 ARG A 8 3.061 -4.278 -7.607 1.00 63.42 H new ATOM 0 HD3 ARG A 8 4.141 -5.388 -8.427 1.00 63.42 H new ATOM 0 HE ARG A 8 4.850 -4.842 -5.621 1.00 44.32 H new ATOM 0 HH11 ARG A 8 3.072 -6.868 -7.900 1.00 33.15 H new ATOM 0 HH12 ARG A 8 2.988 -8.241 -6.791 1.00 33.15 H new ATOM 0 HH21 ARG A 8 4.738 -6.609 -4.203 1.00 1.01 H new ATOM 0 HH22 ARG A 8 3.928 -8.095 -4.708 1.00 1.01 H new ATOM 118 N GLN A 9 5.837 -2.380 -12.319 1.00 20.52 N ATOM 119 CA GLN A 9 5.602 -2.585 -13.743 1.00 65.32 C ATOM 120 C GLN A 9 6.882 -2.362 -14.543 1.00 54.12 C ATOM 121 O GLN A 9 6.924 -2.609 -15.749 1.00 22.45 O ATOM 122 CB GLN A 9 4.504 -1.644 -14.241 1.00 64.14 C ATOM 123 CG GLN A 9 3.183 -1.810 -13.509 1.00 75.02 C ATOM 124 CD GLN A 9 2.996 -3.207 -12.951 1.00 1.04 C ATOM 125 OE1 GLN A 9 3.545 -3.547 -11.902 1.00 34.01 O ATOM 126 NE2 GLN A 9 2.219 -4.026 -13.650 1.00 13.51 N ATOM 0 H GLN A 9 5.801 -1.405 -12.021 1.00 20.52 H new ATOM 0 HA GLN A 9 5.279 -3.616 -13.888 1.00 65.32 H new ATOM 0 HB2 GLN A 9 4.843 -0.614 -14.132 1.00 64.14 H new ATOM 0 HB3 GLN A 9 4.344 -1.817 -15.305 1.00 64.14 H new ATOM 0 HG2 GLN A 9 3.130 -1.088 -12.694 1.00 75.02 H new ATOM 0 HG3 GLN A 9 2.363 -1.582 -14.191 1.00 75.02 H new ATOM 0 HE21 GLN A 9 1.784 -3.703 -14.514 1.00 13.51 H new ATOM 0 HE22 GLN A 9 2.057 -4.979 -13.323 1.00 13.51 H new ATOM 135 N LYS A 10 7.923 -1.892 -13.865 1.00 61.01 N ATOM 136 CA LYS A 10 9.205 -1.636 -14.511 1.00 52.52 C ATOM 137 C LYS A 10 9.059 -0.593 -15.615 1.00 13.54 C ATOM 138 O LYS A 10 9.605 -0.748 -16.708 1.00 34.45 O ATOM 139 CB LYS A 10 9.775 -2.932 -15.092 1.00 51.51 C ATOM 140 CG LYS A 10 10.085 -3.984 -14.042 1.00 5.22 C ATOM 141 CD LYS A 10 11.570 -4.302 -13.993 1.00 65.15 C ATOM 142 CE LYS A 10 11.823 -5.707 -13.469 1.00 35.41 C ATOM 143 NZ LYS A 10 11.763 -5.763 -11.982 1.00 73.40 N ATOM 0 H LYS A 10 7.904 -1.680 -12.867 1.00 61.01 H new ATOM 0 HA LYS A 10 9.892 -1.250 -13.758 1.00 52.52 H new ATOM 0 HB2 LYS A 10 9.063 -3.344 -15.808 1.00 51.51 H new ATOM 0 HB3 LYS A 10 10.686 -2.703 -15.645 1.00 51.51 H new ATOM 0 HG2 LYS A 10 9.755 -3.632 -13.065 1.00 5.22 H new ATOM 0 HG3 LYS A 10 9.524 -4.893 -14.260 1.00 5.22 H new ATOM 0 HD2 LYS A 10 11.997 -4.202 -14.991 1.00 65.15 H new ATOM 0 HD3 LYS A 10 12.077 -3.578 -13.355 1.00 65.15 H new ATOM 0 HE2 LYS A 10 11.084 -6.390 -13.888 1.00 35.41 H new ATOM 0 HE3 LYS A 10 12.801 -6.050 -13.806 1.00 35.41 H new ATOM 0 HZ1 LYS A 10 11.941 -6.737 -11.664 1.00 73.40 H new ATOM 0 HZ2 LYS A 10 12.485 -5.131 -11.581 1.00 73.40 H new ATOM 0 HZ3 LYS A 10 10.821 -5.460 -11.661 1.00 73.40 H new ATOM 157 N THR A 11 8.320 0.473 -15.322 1.00 15.03 N ATOM 158 CA THR A 11 8.102 1.542 -16.288 1.00 62.34 C ATOM 159 C THR A 11 9.043 2.714 -16.033 1.00 61.43 C ATOM 160 O THR A 11 9.166 3.616 -16.862 1.00 13.54 O ATOM 161 CB THR A 11 6.648 2.048 -16.249 1.00 31.20 C ATOM 162 OG1 THR A 11 6.580 3.290 -15.539 1.00 64.42 O ATOM 163 CG2 THR A 11 5.738 1.027 -15.583 1.00 14.00 C ATOM 0 H THR A 11 7.862 0.618 -14.422 1.00 15.03 H new ATOM 0 HA THR A 11 8.306 1.123 -17.273 1.00 62.34 H new ATOM 0 HB THR A 11 6.311 2.198 -17.275 1.00 31.20 H new ATOM 0 HG1 THR A 11 5.652 3.606 -15.520 1.00 64.42 H new ATOM 0 HG21 THR A 11 4.716 1.406 -15.567 1.00 14.00 H new ATOM 0 HG22 THR A 11 5.769 0.092 -16.142 1.00 14.00 H new ATOM 0 HG23 THR A 11 6.076 0.850 -14.562 1.00 14.00 H new ATOM 171 N CYS A 12 9.707 2.694 -14.882 1.00 70.44 N ATOM 172 CA CYS A 12 10.638 3.754 -14.518 1.00 10.55 C ATOM 173 C CYS A 12 11.415 3.387 -13.257 1.00 33.35 C ATOM 174 O CYS A 12 11.160 2.354 -12.637 1.00 63.45 O ATOM 175 CB CYS A 12 9.886 5.069 -14.301 1.00 42.43 C ATOM 176 SG CYS A 12 9.486 5.419 -12.559 1.00 35.11 S ATOM 0 H CYS A 12 9.617 1.954 -14.185 1.00 70.44 H new ATOM 0 HA CYS A 12 11.346 3.878 -15.337 1.00 10.55 H new ATOM 0 HB2 CYS A 12 10.487 5.888 -14.696 1.00 42.43 H new ATOM 0 HB3 CYS A 12 8.961 5.045 -14.877 1.00 42.43 H new ATOM 181 N SER A 13 12.363 4.240 -12.882 1.00 73.22 N ATOM 182 CA SER A 13 13.179 4.004 -11.697 1.00 63.54 C ATOM 183 C SER A 13 12.336 4.094 -10.429 1.00 52.23 C ATOM 184 O SER A 13 11.354 4.835 -10.374 1.00 73.04 O ATOM 185 CB SER A 13 14.327 5.013 -11.633 1.00 50.14 C ATOM 186 OG SER A 13 15.030 4.909 -10.408 1.00 24.43 O ATOM 0 H SER A 13 12.585 5.101 -13.382 1.00 73.22 H new ATOM 0 HA SER A 13 13.593 2.998 -11.766 1.00 63.54 H new ATOM 0 HB2 SER A 13 15.011 4.843 -12.464 1.00 50.14 H new ATOM 0 HB3 SER A 13 13.934 6.023 -11.746 1.00 50.14 H new ATOM 0 HG SER A 13 15.531 4.067 -10.389 1.00 24.43 H new ATOM 192 N CYS A 14 12.726 3.335 -9.411 1.00 63.11 N ATOM 193 CA CYS A 14 12.008 3.327 -8.143 1.00 13.34 C ATOM 194 C CYS A 14 12.674 4.259 -7.135 1.00 10.25 C ATOM 195 O CYS A 14 12.506 4.104 -5.925 1.00 30.11 O ATOM 196 CB CYS A 14 11.945 1.907 -7.577 1.00 13.32 C ATOM 197 SG CYS A 14 12.273 0.602 -8.805 1.00 2.34 S ATOM 0 H CYS A 14 13.537 2.717 -9.440 1.00 63.11 H new ATOM 0 HA CYS A 14 10.994 3.683 -8.326 1.00 13.34 H new ATOM 0 HB2 CYS A 14 12.668 1.818 -6.766 1.00 13.32 H new ATOM 0 HB3 CYS A 14 10.958 1.744 -7.144 1.00 13.32 H new ATOM 202 N ARG A 15 13.430 5.227 -7.642 1.00 10.41 N ATOM 203 CA ARG A 15 14.122 6.184 -6.787 1.00 23.25 C ATOM 204 C ARG A 15 13.502 7.572 -6.910 1.00 52.33 C ATOM 205 O ARG A 15 13.731 8.444 -6.071 1.00 25.24 O ATOM 206 CB ARG A 15 15.607 6.243 -7.149 1.00 63.12 C ATOM 207 CG ARG A 15 16.168 4.918 -7.639 1.00 72.13 C ATOM 208 CD ARG A 15 17.380 4.491 -6.826 1.00 73.32 C ATOM 209 NE ARG A 15 17.778 3.116 -7.118 1.00 51.20 N ATOM 210 CZ ARG A 15 18.980 2.625 -6.840 1.00 63.32 C ATOM 211 NH1 ARG A 15 19.897 3.391 -6.266 1.00 41.43 N ATOM 212 NH2 ARG A 15 19.267 1.363 -7.136 1.00 44.52 N ATOM 0 H ARG A 15 13.579 5.369 -8.641 1.00 10.41 H new ATOM 0 HA ARG A 15 14.020 5.850 -5.754 1.00 23.25 H new ATOM 0 HB2 ARG A 15 15.754 6.998 -7.921 1.00 63.12 H new ATOM 0 HB3 ARG A 15 16.173 6.566 -6.275 1.00 63.12 H new ATOM 0 HG2 ARG A 15 15.397 4.150 -7.576 1.00 72.13 H new ATOM 0 HG3 ARG A 15 16.446 5.005 -8.689 1.00 72.13 H new ATOM 0 HD2 ARG A 15 18.213 5.162 -7.037 1.00 73.32 H new ATOM 0 HD3 ARG A 15 17.156 4.586 -5.764 1.00 73.32 H new ATOM 0 HE ARG A 15 17.096 2.500 -7.559 1.00 51.20 H new ATOM 0 HH11 ARG A 15 19.680 4.361 -6.036 1.00 41.43 H new ATOM 0 HH12 ARG A 15 20.819 3.010 -6.054 1.00 41.43 H new ATOM 0 HH21 ARG A 15 18.564 0.770 -7.577 1.00 44.52 H new ATOM 0 HH22 ARG A 15 20.191 0.986 -6.922 1.00 44.52 H new ATOM 226 N LEU A 16 12.715 7.771 -7.962 1.00 44.52 N ATOM 227 CA LEU A 16 12.062 9.054 -8.197 1.00 14.32 C ATOM 228 C LEU A 16 10.892 9.253 -7.238 1.00 73.43 C ATOM 229 O LEU A 16 10.580 10.378 -6.848 1.00 33.22 O ATOM 230 CB LEU A 16 11.571 9.142 -9.643 1.00 44.31 C ATOM 231 CG LEU A 16 11.267 7.811 -10.331 1.00 25.10 C ATOM 232 CD1 LEU A 16 10.281 6.998 -9.507 1.00 62.53 C ATOM 233 CD2 LEU A 16 10.727 8.047 -11.734 1.00 32.42 C ATOM 0 H LEU A 16 12.514 7.060 -8.666 1.00 44.52 H new ATOM 0 HA LEU A 16 12.792 9.843 -8.019 1.00 14.32 H new ATOM 0 HB2 LEU A 16 10.668 9.753 -9.662 1.00 44.31 H new ATOM 0 HB3 LEU A 16 12.324 9.668 -10.230 1.00 44.31 H new ATOM 0 HG LEU A 16 12.195 7.245 -10.412 1.00 25.10 H new ATOM 0 HD11 LEU A 16 10.076 6.054 -10.012 1.00 62.53 H new ATOM 0 HD12 LEU A 16 10.706 6.799 -8.523 1.00 62.53 H new ATOM 0 HD13 LEU A 16 9.353 7.558 -9.394 1.00 62.53 H new ATOM 0 HD21 LEU A 16 10.516 7.089 -12.209 1.00 32.42 H new ATOM 0 HD22 LEU A 16 9.810 8.633 -11.677 1.00 32.42 H new ATOM 0 HD23 LEU A 16 11.468 8.588 -12.323 1.00 32.42 H new ATOM 245 N TYR A 17 10.249 8.153 -6.862 1.00 24.53 N ATOM 246 CA TYR A 17 9.114 8.205 -5.949 1.00 13.21 C ATOM 247 C TYR A 17 9.560 8.605 -4.546 1.00 25.21 C ATOM 248 O TYR A 17 8.853 9.321 -3.838 1.00 50.05 O ATOM 249 CB TYR A 17 8.405 6.850 -5.904 1.00 43.30 C ATOM 250 CG TYR A 17 8.949 5.917 -4.846 1.00 3.43 C ATOM 251 CD1 TYR A 17 10.289 5.549 -4.838 1.00 51.10 C ATOM 252 CD2 TYR A 17 8.123 5.405 -3.853 1.00 23.03 C ATOM 253 CE1 TYR A 17 10.790 4.696 -3.873 1.00 53.45 C ATOM 254 CE2 TYR A 17 8.616 4.553 -2.883 1.00 72.22 C ATOM 255 CZ TYR A 17 9.949 4.201 -2.898 1.00 45.12 C ATOM 256 OH TYR A 17 10.445 3.353 -1.935 1.00 31.43 O ATOM 0 H TYR A 17 10.495 7.214 -7.176 1.00 24.53 H new ATOM 0 HA TYR A 17 8.419 8.959 -6.318 1.00 13.21 H new ATOM 0 HB2 TYR A 17 7.342 7.011 -5.723 1.00 43.30 H new ATOM 0 HB3 TYR A 17 8.493 6.371 -6.879 1.00 43.30 H new ATOM 0 HD1 TYR A 17 10.950 5.936 -5.599 1.00 51.10 H new ATOM 0 HD2 TYR A 17 7.078 5.677 -3.839 1.00 23.03 H new ATOM 0 HE1 TYR A 17 11.834 4.419 -3.882 1.00 53.45 H new ATOM 0 HE2 TYR A 17 7.961 4.165 -2.117 1.00 72.22 H new ATOM 0 HH TYR A 17 9.724 3.096 -1.323 1.00 31.43 H new ATOM 266 N GLU A 18 10.740 8.136 -4.152 1.00 4.13 N ATOM 267 CA GLU A 18 11.282 8.444 -2.833 1.00 42.24 C ATOM 268 C GLU A 18 11.446 9.950 -2.651 1.00 43.30 C ATOM 269 O GLU A 18 11.287 10.475 -1.548 1.00 23.42 O ATOM 270 CB GLU A 18 12.629 7.746 -2.635 1.00 60.41 C ATOM 271 CG GLU A 18 12.644 6.773 -1.468 1.00 22.11 C ATOM 272 CD GLU A 18 12.082 7.379 -0.196 1.00 60.55 C ATOM 273 OE1 GLU A 18 12.810 8.144 0.469 1.00 51.42 O ATOM 274 OE2 GLU A 18 10.913 7.086 0.133 1.00 42.23 O ATOM 0 H GLU A 18 11.338 7.542 -4.726 1.00 4.13 H new ATOM 0 HA GLU A 18 10.578 8.079 -2.085 1.00 42.24 H new ATOM 0 HB2 GLU A 18 12.889 7.210 -3.548 1.00 60.41 H new ATOM 0 HB3 GLU A 18 13.400 8.500 -2.478 1.00 60.41 H new ATOM 0 HG2 GLU A 18 12.065 5.887 -1.731 1.00 22.11 H new ATOM 0 HG3 GLU A 18 13.667 6.443 -1.288 1.00 22.11 H new ATOM 360 N ASN A 25 5.147 13.490 0.793 1.00 34.13 N ATOM 361 CA ASN A 25 4.256 12.496 0.206 1.00 35.11 C ATOM 362 C ASN A 25 2.868 13.083 -0.034 1.00 0.24 C ATOM 363 O ASN A 25 2.203 12.751 -1.015 1.00 55.22 O ATOM 364 CB ASN A 25 4.153 11.271 1.117 1.00 13.02 C ATOM 365 CG ASN A 25 3.265 10.189 0.534 1.00 52.15 C ATOM 366 OD1 ASN A 25 2.989 10.177 -0.666 1.00 53.42 O ATOM 367 ND2 ASN A 25 2.813 9.273 1.382 1.00 14.32 N ATOM 0 HA ASN A 25 4.674 12.193 -0.754 1.00 35.11 H new ATOM 0 HB2 ASN A 25 5.150 10.865 1.289 1.00 13.02 H new ATOM 0 HB3 ASN A 25 3.761 11.575 2.087 1.00 13.02 H new ATOM 0 HD21 ASN A 25 2.212 8.520 1.047 1.00 14.32 H new ATOM 0 HD22 ASN A 25 3.067 9.322 2.369 1.00 14.32 H new ATOM 374 N HIS A 26 2.438 13.958 0.870 1.00 53.43 N ATOM 375 CA HIS A 26 1.130 14.594 0.756 1.00 35.51 C ATOM 376 C HIS A 26 1.049 15.449 -0.504 1.00 53.34 C ATOM 377 O HIS A 26 -0.027 15.633 -1.074 1.00 22.23 O ATOM 378 CB HIS A 26 0.848 15.453 1.989 1.00 73.20 C ATOM 379 CG HIS A 26 0.183 14.703 3.102 1.00 15.41 C ATOM 380 ND1 HIS A 26 0.777 14.492 4.328 1.00 4.31 N ATOM 381 CD2 HIS A 26 -1.035 14.115 3.170 1.00 43.21 C ATOM 382 CE1 HIS A 26 -0.044 13.805 5.101 1.00 14.22 C ATOM 383 NE2 HIS A 26 -1.151 13.564 4.422 1.00 14.03 N ATOM 0 H HIS A 26 2.976 14.243 1.689 1.00 53.43 H new ATOM 0 HA HIS A 26 0.377 13.809 0.689 1.00 35.51 H new ATOM 0 HB2 HIS A 26 1.787 15.870 2.353 1.00 73.20 H new ATOM 0 HB3 HIS A 26 0.216 16.293 1.700 1.00 73.20 H new ATOM 0 HD2 HIS A 26 -1.777 14.085 2.386 1.00 43.21 H new ATOM 0 HE1 HIS A 26 0.156 13.493 6.116 1.00 14.22 H new ATOM 0 HE2 HIS A 26 -1.961 13.052 4.771 1.00 14.03 H new ATOM 391 N ALA A 27 2.193 15.971 -0.934 1.00 0.10 N ATOM 392 CA ALA A 27 2.252 16.806 -2.127 1.00 55.12 C ATOM 393 C ALA A 27 1.697 16.068 -3.341 1.00 43.43 C ATOM 394 O ALA A 27 1.033 16.662 -4.190 1.00 43.23 O ATOM 395 CB ALA A 27 3.682 17.255 -2.388 1.00 12.14 C ATOM 0 H ALA A 27 3.092 15.830 -0.473 1.00 0.10 H new ATOM 0 HA ALA A 27 1.633 17.686 -1.955 1.00 55.12 H new ATOM 0 HB1 ALA A 27 3.710 17.878 -3.282 1.00 12.14 H new ATOM 0 HB2 ALA A 27 4.045 17.828 -1.535 1.00 12.14 H new ATOM 0 HB3 ALA A 27 4.317 16.381 -2.534 1.00 12.14 H new ATOM 401 N ALA A 28 1.975 14.771 -3.417 1.00 42.02 N ATOM 402 CA ALA A 28 1.503 13.952 -4.527 1.00 1.31 C ATOM 403 C ALA A 28 0.086 13.449 -4.274 1.00 51.51 C ATOM 404 O ALA A 28 -0.688 13.249 -5.209 1.00 70.51 O ATOM 405 CB ALA A 28 2.447 12.782 -4.758 1.00 62.32 C ATOM 0 H ALA A 28 2.525 14.264 -2.723 1.00 42.02 H new ATOM 0 HA ALA A 28 1.486 14.573 -5.423 1.00 1.31 H new ATOM 0 HB1 ALA A 28 2.082 12.179 -5.590 1.00 62.32 H new ATOM 0 HB2 ALA A 28 3.443 13.159 -4.992 1.00 62.32 H new ATOM 0 HB3 ALA A 28 2.493 12.169 -3.858 1.00 62.32 H new ATOM 411 N GLY A 29 -0.248 13.247 -3.003 1.00 4.21 N ATOM 412 CA GLY A 29 -1.571 12.768 -2.650 1.00 54.44 C ATOM 413 C GLY A 29 -2.643 13.821 -2.857 1.00 64.32 C ATOM 414 O GLY A 29 -3.778 13.499 -3.208 1.00 13.11 O ATOM 0 H GLY A 29 0.375 13.407 -2.211 1.00 4.21 H new ATOM 0 HA2 GLY A 29 -1.808 11.890 -3.250 1.00 54.44 H new ATOM 0 HA3 GLY A 29 -1.573 12.452 -1.607 1.00 54.44 H new ATOM 418 N ILE A 30 -2.282 15.081 -2.638 1.00 70.32 N ATOM 419 CA ILE A 30 -3.221 16.183 -2.802 1.00 54.13 C ATOM 420 C ILE A 30 -3.261 16.660 -4.250 1.00 14.40 C ATOM 421 O ILE A 30 -4.334 16.897 -4.808 1.00 2.11 O ATOM 422 CB ILE A 30 -2.860 17.371 -1.892 1.00 4.34 C ATOM 423 CG1 ILE A 30 -3.094 17.007 -0.424 1.00 42.11 C ATOM 424 CG2 ILE A 30 -3.673 18.599 -2.275 1.00 25.13 C ATOM 425 CD1 ILE A 30 -4.544 17.100 -0.002 1.00 44.05 C ATOM 0 H ILE A 30 -1.346 15.364 -2.347 1.00 70.32 H new ATOM 0 HA ILE A 30 -4.203 15.805 -2.519 1.00 54.13 H new ATOM 0 HB ILE A 30 -1.803 17.603 -2.025 1.00 4.34 H new ATOM 0 HG12 ILE A 30 -2.737 15.992 -0.248 1.00 42.11 H new ATOM 0 HG13 ILE A 30 -2.498 17.668 0.205 1.00 42.11 H new ATOM 0 HG21 ILE A 30 -3.406 19.430 -1.622 1.00 25.13 H new ATOM 0 HG22 ILE A 30 -3.461 18.868 -3.310 1.00 25.13 H new ATOM 0 HG23 ILE A 30 -4.735 18.380 -2.168 1.00 25.13 H new ATOM 0 HD11 ILE A 30 -4.635 16.828 1.050 1.00 44.05 H new ATOM 0 HD12 ILE A 30 -4.900 18.120 -0.145 1.00 44.05 H new ATOM 0 HD13 ILE A 30 -5.143 16.419 -0.606 1.00 44.05 H new ATOM 437 N LEU A 31 -2.086 16.798 -4.854 1.00 55.23 N ATOM 438 CA LEU A 31 -1.986 17.245 -6.239 1.00 52.52 C ATOM 439 C LEU A 31 -2.696 16.275 -7.178 1.00 32.04 C ATOM 440 O LEU A 31 -3.227 16.673 -8.215 1.00 65.15 O ATOM 441 CB LEU A 31 -0.518 17.384 -6.646 1.00 11.10 C ATOM 442 CG LEU A 31 0.178 16.099 -7.096 1.00 50.20 C ATOM 443 CD1 LEU A 31 -0.302 15.688 -8.479 1.00 55.22 C ATOM 444 CD2 LEU A 31 1.689 16.280 -7.086 1.00 71.41 C ATOM 0 H LEU A 31 -1.189 16.607 -4.407 1.00 55.23 H new ATOM 0 HA LEU A 31 -2.472 18.218 -6.316 1.00 52.52 H new ATOM 0 HB2 LEU A 31 -0.453 18.111 -7.455 1.00 11.10 H new ATOM 0 HB3 LEU A 31 0.035 17.797 -5.802 1.00 11.10 H new ATOM 0 HG LEU A 31 -0.078 15.305 -6.395 1.00 50.20 H new ATOM 0 HD11 LEU A 31 0.204 14.772 -8.782 1.00 55.22 H new ATOM 0 HD12 LEU A 31 -1.378 15.517 -8.455 1.00 55.22 H new ATOM 0 HD13 LEU A 31 -0.077 16.480 -9.193 1.00 55.22 H new ATOM 0 HD21 LEU A 31 2.168 15.356 -7.409 1.00 71.41 H new ATOM 0 HD22 LEU A 31 1.963 17.087 -7.765 1.00 71.41 H new ATOM 0 HD23 LEU A 31 2.019 16.527 -6.077 1.00 71.41 H new ATOM 456 N THR A 32 -2.705 14.999 -6.805 1.00 63.22 N ATOM 457 CA THR A 32 -3.350 13.971 -7.612 1.00 53.33 C ATOM 458 C THR A 32 -4.841 13.887 -7.305 1.00 71.03 C ATOM 459 O THR A 32 -5.668 13.791 -8.213 1.00 40.53 O ATOM 460 CB THR A 32 -2.711 12.589 -7.379 1.00 42.53 C ATOM 461 OG1 THR A 32 -3.278 11.629 -8.277 1.00 50.35 O ATOM 462 CG2 THR A 32 -2.918 12.132 -5.943 1.00 53.52 C ATOM 0 H THR A 32 -2.273 14.653 -5.949 1.00 63.22 H new ATOM 0 HA THR A 32 -3.211 14.255 -8.655 1.00 53.33 H new ATOM 0 HB THR A 32 -1.640 12.672 -7.566 1.00 42.53 H new ATOM 0 HG1 THR A 32 -2.865 10.754 -8.123 1.00 50.35 H new ATOM 0 HG21 THR A 32 -2.458 11.154 -5.803 1.00 53.52 H new ATOM 0 HG22 THR A 32 -2.459 12.850 -5.263 1.00 53.52 H new ATOM 0 HG23 THR A 32 -3.985 12.065 -5.733 1.00 53.52 H new ATOM 470 N LEU A 33 -5.179 13.923 -6.021 1.00 43.51 N ATOM 471 CA LEU A 33 -6.572 13.852 -5.594 1.00 2.01 C ATOM 472 C LEU A 33 -7.019 15.171 -4.973 1.00 13.33 C ATOM 473 O LEU A 33 -6.456 15.628 -3.979 1.00 34.50 O ATOM 474 CB LEU A 33 -6.760 12.713 -4.591 1.00 33.24 C ATOM 475 CG LEU A 33 -6.924 11.314 -5.186 1.00 53.12 C ATOM 476 CD1 LEU A 33 -6.994 10.269 -4.083 1.00 43.15 C ATOM 477 CD2 LEU A 33 -8.166 11.250 -6.063 1.00 54.11 C ATOM 0 H LEU A 33 -4.507 14.001 -5.257 1.00 43.51 H new ATOM 0 HA LEU A 33 -7.187 13.659 -6.473 1.00 2.01 H new ATOM 0 HB2 LEU A 33 -5.902 12.702 -3.919 1.00 33.24 H new ATOM 0 HB3 LEU A 33 -7.638 12.932 -3.983 1.00 33.24 H new ATOM 0 HG LEU A 33 -6.054 11.100 -5.806 1.00 53.12 H new ATOM 0 HD11 LEU A 33 -7.111 9.280 -4.526 1.00 43.15 H new ATOM 0 HD12 LEU A 33 -6.076 10.298 -3.496 1.00 43.15 H new ATOM 0 HD13 LEU A 33 -7.845 10.480 -3.436 1.00 43.15 H new ATOM 0 HD21 LEU A 33 -8.267 10.247 -6.478 1.00 54.11 H new ATOM 0 HD22 LEU A 33 -9.046 11.486 -5.465 1.00 54.11 H new ATOM 0 HD23 LEU A 33 -8.076 11.971 -6.875 1.00 54.11 H new