USER MOD reduce.3.24.130724 H: found=0, std=0, add=298, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 229 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 1 ASP N :NH3+ -177:sc= 0 (180deg=-0.0103) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot -93:sc= -1.17 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 GLN : amide:sc= -0.0778 X(o=-0.078,f=-0.39) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= -1.62 K(o=-1.6,f=-9.5!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 GLN : amide:sc= -1.26 K(o=-1.3,f=-4.3!) USER MOD Single : A 33 LYS NZ :NH3+ 167:sc= 0 (180deg=-0.0957) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -11.449 -3.363 -6.491 1.00 31.03 N ATOM 2 CA ASP A 1 -11.863 -2.130 -7.150 1.00 11.22 C ATOM 3 C ASP A 1 -10.701 -1.145 -7.240 1.00 13.22 C ATOM 4 O ASP A 1 -10.350 -0.680 -8.324 1.00 40.24 O ATOM 5 CB ASP A 1 -13.032 -1.493 -6.397 1.00 24.15 C ATOM 6 CG ASP A 1 -14.348 -2.193 -6.672 1.00 32.43 C ATOM 7 OD1 ASP A 1 -14.536 -2.679 -7.807 1.00 22.14 O ATOM 8 OD2 ASP A 1 -15.191 -2.254 -5.753 1.00 32.44 O ATOM 0 H1 ASP A 1 -12.241 -4.037 -6.487 1.00 31.03 H new ATOM 0 H2 ASP A 1 -10.645 -3.777 -7.004 1.00 31.03 H new ATOM 0 H3 ASP A 1 -11.166 -3.155 -5.512 1.00 31.03 H new ATOM 0 HA ASP A 1 -12.184 -2.377 -8.162 1.00 11.22 H new ATOM 0 HB2 ASP A 1 -12.827 -1.518 -5.327 1.00 24.15 H new ATOM 0 HB3 ASP A 1 -13.115 -0.444 -6.682 1.00 24.15 H new ATOM 12 N PHE A 2 -10.108 -0.832 -6.092 1.00 20.50 N ATOM 13 CA PHE A 2 -8.988 0.100 -6.040 1.00 32.32 C ATOM 14 C PHE A 2 -7.660 -0.639 -6.183 1.00 70.12 C ATOM 15 O PHE A 2 -7.567 -1.848 -5.971 1.00 11.42 O ATOM 16 CB PHE A 2 -9.009 0.883 -4.726 1.00 63.41 C ATOM 17 CG PHE A 2 -9.842 2.131 -4.786 1.00 40.21 C ATOM 18 CD1 PHE A 2 -11.224 2.063 -4.708 1.00 35.34 C ATOM 19 CD2 PHE A 2 -9.244 3.374 -4.920 1.00 54.14 C ATOM 20 CE1 PHE A 2 -11.993 3.209 -4.764 1.00 12.20 C ATOM 21 CE2 PHE A 2 -10.008 4.525 -4.976 1.00 52.13 C ATOM 22 CZ PHE A 2 -11.384 4.442 -4.896 1.00 1.00 C ATOM 0 H PHE A 2 -10.385 -1.210 -5.186 1.00 20.50 H new ATOM 0 HA PHE A 2 -9.088 0.797 -6.872 1.00 32.32 H new ATOM 0 HB2 PHE A 2 -9.391 0.238 -3.934 1.00 63.41 H new ATOM 0 HB3 PHE A 2 -7.988 1.150 -4.455 1.00 63.41 H new ATOM 0 HD1 PHE A 2 -11.706 1.102 -4.602 1.00 35.34 H new ATOM 0 HD2 PHE A 2 -8.168 3.444 -4.981 1.00 54.14 H new ATOM 0 HE1 PHE A 2 -13.069 3.141 -4.705 1.00 12.20 H new ATOM 0 HE2 PHE A 2 -9.529 5.487 -5.082 1.00 52.13 H new ATOM 0 HZ PHE A 2 -11.983 5.340 -4.937 1.00 1.00 H new ATOM 31 N PRO A 3 -6.607 0.105 -6.554 1.00 61.03 N ATOM 32 CA PRO A 3 -5.265 -0.458 -6.735 1.00 50.25 C ATOM 33 C PRO A 3 -4.630 -0.876 -5.414 1.00 52.43 C ATOM 34 O PRO A 3 -4.284 -0.032 -4.584 1.00 61.31 O ATOM 35 CB PRO A 3 -4.480 0.696 -7.365 1.00 71.12 C ATOM 36 CG PRO A 3 -5.192 1.927 -6.921 1.00 31.34 C ATOM 37 CD PRO A 3 -6.645 1.552 -6.825 1.00 73.23 C ATOM 0 HA PRO A 3 -5.280 -1.363 -7.342 1.00 50.25 H new ATOM 0 HB2 PRO A 3 -3.442 0.697 -7.032 1.00 71.12 H new ATOM 0 HB3 PRO A 3 -4.465 0.618 -8.452 1.00 71.12 H new ATOM 0 HG2 PRO A 3 -4.813 2.271 -5.959 1.00 31.34 H new ATOM 0 HG3 PRO A 3 -5.045 2.741 -7.631 1.00 31.34 H new ATOM 0 HD2 PRO A 3 -7.149 2.097 -6.027 1.00 73.23 H new ATOM 0 HD3 PRO A 3 -7.179 1.774 -7.749 1.00 73.23 H new ATOM 42 N LEU A 4 -4.476 -2.181 -5.223 1.00 74.34 N ATOM 43 CA LEU A 4 -3.880 -2.711 -4.002 1.00 74.51 C ATOM 44 C LEU A 4 -2.380 -2.925 -4.176 1.00 34.43 C ATOM 45 O LEU A 4 -1.571 -2.126 -3.706 1.00 1.23 O ATOM 46 CB LEU A 4 -4.554 -4.029 -3.612 1.00 25.22 C ATOM 47 CG LEU A 4 -3.827 -4.869 -2.562 1.00 31.32 C ATOM 48 CD1 LEU A 4 -4.737 -5.142 -1.375 1.00 33.33 C ATOM 49 CD2 LEU A 4 -3.335 -6.176 -3.171 1.00 45.30 C ATOM 0 H LEU A 4 -4.756 -2.892 -5.898 1.00 74.34 H new ATOM 0 HA LEU A 4 -4.034 -1.982 -3.206 1.00 74.51 H new ATOM 0 HB2 LEU A 4 -5.555 -3.807 -3.241 1.00 25.22 H new ATOM 0 HB3 LEU A 4 -4.674 -4.633 -4.512 1.00 25.22 H new ATOM 0 HG LEU A 4 -2.962 -4.307 -2.210 1.00 31.32 H new ATOM 0 HD11 LEU A 4 -4.203 -5.741 -0.637 1.00 33.33 H new ATOM 0 HD12 LEU A 4 -5.040 -4.197 -0.924 1.00 33.33 H new ATOM 0 HD13 LEU A 4 -5.621 -5.684 -1.711 1.00 33.33 H new ATOM 0 HD21 LEU A 4 -2.820 -6.761 -2.409 1.00 45.30 H new ATOM 0 HD22 LEU A 4 -4.185 -6.743 -3.551 1.00 45.30 H new ATOM 0 HD23 LEU A 4 -2.648 -5.960 -3.989 1.00 45.30 H new ATOM 60 N SER A 5 -2.018 -4.009 -4.856 1.00 11.40 N ATOM 61 CA SER A 5 -0.614 -4.329 -5.091 1.00 71.01 C ATOM 62 C SER A 5 0.183 -4.263 -3.792 1.00 54.51 C ATOM 63 O SER A 5 -0.386 -4.189 -2.702 1.00 64.30 O ATOM 64 CB SER A 5 -0.016 -3.368 -6.119 1.00 1.12 C ATOM 65 OG SER A 5 0.863 -4.046 -7.000 1.00 10.22 O ATOM 0 H SER A 5 -2.676 -4.679 -5.253 1.00 11.40 H new ATOM 0 HA SER A 5 -0.558 -5.346 -5.479 1.00 71.01 H new ATOM 0 HB2 SER A 5 -0.816 -2.897 -6.690 1.00 1.12 H new ATOM 0 HB3 SER A 5 0.522 -2.570 -5.606 1.00 1.12 H new ATOM 0 HG SER A 5 1.231 -3.410 -7.649 1.00 10.22 H new ATOM 70 N LYS A 6 1.506 -4.290 -3.915 1.00 31.14 N ATOM 71 CA LYS A 6 2.384 -4.233 -2.752 1.00 25.25 C ATOM 72 C LYS A 6 3.313 -3.026 -2.832 1.00 41.32 C ATOM 73 O LYS A 6 3.413 -2.376 -3.873 1.00 54.14 O ATOM 74 CB LYS A 6 3.209 -5.518 -2.646 1.00 21.20 C ATOM 75 CG LYS A 6 3.826 -5.955 -3.964 1.00 52.31 C ATOM 76 CD LYS A 6 4.821 -7.086 -3.764 1.00 5.31 C ATOM 77 CE LYS A 6 6.256 -6.596 -3.896 1.00 62.44 C ATOM 78 NZ LYS A 6 7.226 -7.725 -3.934 1.00 43.41 N ATOM 0 H LYS A 6 1.994 -4.351 -4.809 1.00 31.14 H new ATOM 0 HA LYS A 6 1.762 -4.134 -1.862 1.00 25.25 H new ATOM 0 HB2 LYS A 6 4.003 -5.371 -1.914 1.00 21.20 H new ATOM 0 HB3 LYS A 6 2.572 -6.319 -2.269 1.00 21.20 H new ATOM 0 HG2 LYS A 6 3.039 -6.277 -4.646 1.00 52.31 H new ATOM 0 HG3 LYS A 6 4.326 -5.107 -4.432 1.00 52.31 H new ATOM 0 HD2 LYS A 6 4.676 -7.530 -2.779 1.00 5.31 H new ATOM 0 HD3 LYS A 6 4.634 -7.870 -4.498 1.00 5.31 H new ATOM 0 HE2 LYS A 6 6.355 -6.002 -4.804 1.00 62.44 H new ATOM 0 HE3 LYS A 6 6.494 -5.940 -3.059 1.00 62.44 H new ATOM 0 HZ1 LYS A 6 8.192 -7.350 -4.024 1.00 43.41 H new ATOM 0 HZ2 LYS A 6 7.150 -8.278 -3.056 1.00 43.41 H new ATOM 0 HZ3 LYS A 6 7.015 -8.337 -4.748 1.00 43.41 H new ATOM 88 N GLU A 7 3.991 -2.732 -1.727 1.00 23.11 N ATOM 89 CA GLU A 7 4.912 -1.603 -1.673 1.00 31.32 C ATOM 90 C GLU A 7 4.237 -0.327 -2.167 1.00 22.02 C ATOM 91 O GLU A 7 3.015 -0.273 -2.312 1.00 53.41 O ATOM 92 CB GLU A 7 6.158 -1.892 -2.514 1.00 62.22 C ATOM 93 CG GLU A 7 7.462 -1.585 -1.796 1.00 74.41 C ATOM 94 CD GLU A 7 8.678 -2.048 -2.572 1.00 12.11 C ATOM 95 OE1 GLU A 7 8.639 -2.000 -3.820 1.00 34.00 O ATOM 96 OE2 GLU A 7 9.670 -2.459 -1.934 1.00 71.24 O ATOM 0 H GLU A 7 3.920 -3.260 -0.857 1.00 23.11 H new ATOM 0 HA GLU A 7 5.209 -1.458 -0.634 1.00 31.32 H new ATOM 0 HB2 GLU A 7 6.153 -2.942 -2.807 1.00 62.22 H new ATOM 0 HB3 GLU A 7 6.111 -1.305 -3.431 1.00 62.22 H new ATOM 0 HG2 GLU A 7 7.533 -0.511 -1.623 1.00 74.41 H new ATOM 0 HG3 GLU A 7 7.455 -2.065 -0.818 1.00 74.41 H new ATOM 101 N TYR A 8 5.042 0.699 -2.424 1.00 63.34 N ATOM 102 CA TYR A 8 4.522 1.977 -2.899 1.00 12.22 C ATOM 103 C TYR A 8 3.545 1.773 -4.052 1.00 31.24 C ATOM 104 O TYR A 8 3.910 1.247 -5.103 1.00 51.12 O ATOM 105 CB TYR A 8 5.672 2.884 -3.343 1.00 60.33 C ATOM 106 CG TYR A 8 6.513 2.296 -4.452 1.00 2.21 C ATOM 107 CD1 TYR A 8 7.508 1.366 -4.178 1.00 54.24 C ATOM 108 CD2 TYR A 8 6.313 2.670 -5.776 1.00 51.54 C ATOM 109 CE1 TYR A 8 8.281 0.826 -5.189 1.00 70.04 C ATOM 110 CE2 TYR A 8 7.079 2.135 -6.793 1.00 2.51 C ATOM 111 CZ TYR A 8 8.062 1.213 -6.494 1.00 40.12 C ATOM 112 OH TYR A 8 8.828 0.678 -7.504 1.00 44.52 O ATOM 0 H TYR A 8 6.055 0.671 -2.312 1.00 63.34 H new ATOM 0 HA TYR A 8 3.989 2.453 -2.076 1.00 12.22 H new ATOM 0 HB2 TYR A 8 5.263 3.838 -3.675 1.00 60.33 H new ATOM 0 HB3 TYR A 8 6.311 3.092 -2.485 1.00 60.33 H new ATOM 0 HD1 TYR A 8 7.681 1.059 -3.157 1.00 54.24 H new ATOM 0 HD2 TYR A 8 5.545 3.392 -6.013 1.00 51.54 H new ATOM 0 HE1 TYR A 8 9.052 0.105 -4.958 1.00 70.04 H new ATOM 0 HE2 TYR A 8 6.910 2.436 -7.816 1.00 2.51 H new ATOM 0 HH TYR A 8 8.545 1.055 -8.363 1.00 44.52 H new ATOM 121 N GLU A 9 2.302 2.195 -3.846 1.00 61.33 N ATOM 122 CA GLU A 9 1.270 2.059 -4.869 1.00 43.12 C ATOM 123 C GLU A 9 0.041 2.891 -4.516 1.00 30.20 C ATOM 124 O GLU A 9 -0.185 3.960 -5.083 1.00 50.43 O ATOM 125 CB GLU A 9 0.876 0.590 -5.035 1.00 20.30 C ATOM 126 CG GLU A 9 -0.260 0.372 -6.021 1.00 55.44 C ATOM 127 CD GLU A 9 -0.115 1.214 -7.274 1.00 53.53 C ATOM 128 OE1 GLU A 9 0.844 0.978 -8.037 1.00 25.43 O ATOM 129 OE2 GLU A 9 -0.959 2.109 -7.489 1.00 33.12 O ATOM 0 H GLU A 9 1.984 2.633 -2.982 1.00 61.33 H new ATOM 0 HA GLU A 9 1.677 2.427 -5.811 1.00 43.12 H new ATOM 0 HB2 GLU A 9 1.747 0.024 -5.366 1.00 20.30 H new ATOM 0 HB3 GLU A 9 0.585 0.189 -4.064 1.00 20.30 H new ATOM 0 HG2 GLU A 9 -0.298 -0.681 -6.298 1.00 55.44 H new ATOM 0 HG3 GLU A 9 -1.207 0.609 -5.536 1.00 55.44 H new ATOM 134 N THR A 10 -0.754 2.391 -3.574 1.00 15.22 N ATOM 135 CA THR A 10 -1.962 3.085 -3.146 1.00 14.24 C ATOM 136 C THR A 10 -2.681 2.310 -2.047 1.00 32.35 C ATOM 137 O THR A 10 -3.086 1.164 -2.245 1.00 25.33 O ATOM 138 CB THR A 10 -2.931 3.305 -4.322 1.00 3.22 C ATOM 139 OG1 THR A 10 -2.553 2.479 -5.429 1.00 1.03 O ATOM 140 CG2 THR A 10 -2.938 4.765 -4.751 1.00 22.23 C ATOM 0 H THR A 10 -0.582 1.508 -3.093 1.00 15.22 H new ATOM 0 HA THR A 10 -1.649 4.054 -2.758 1.00 14.24 H new ATOM 0 HB THR A 10 -3.934 3.034 -3.993 1.00 3.22 H new ATOM 0 HG1 THR A 10 -1.968 2.985 -6.030 1.00 1.03 H new ATOM 0 HG21 THR A 10 -3.630 4.896 -5.583 1.00 22.23 H new ATOM 0 HG22 THR A 10 -3.254 5.388 -3.915 1.00 22.23 H new ATOM 0 HG23 THR A 10 -1.935 5.057 -5.063 1.00 22.23 H new ATOM 148 N CYS A 11 -2.838 2.942 -0.889 1.00 13.24 N ATOM 149 CA CYS A 11 -3.510 2.311 0.241 1.00 53.42 C ATOM 150 C CYS A 11 -4.693 3.153 0.709 1.00 30.31 C ATOM 151 O CYS A 11 -4.566 3.971 1.620 1.00 20.13 O ATOM 152 CB CYS A 11 -2.526 2.108 1.396 1.00 61.22 C ATOM 153 SG CYS A 11 -1.565 3.594 1.824 1.00 42.43 S ATOM 0 H CYS A 11 -2.509 3.890 -0.708 1.00 13.24 H new ATOM 0 HA CYS A 11 -3.884 1.340 -0.085 1.00 53.42 H new ATOM 0 HB2 CYS A 11 -3.079 1.780 2.276 1.00 61.22 H new ATOM 0 HB3 CYS A 11 -1.836 1.305 1.135 1.00 61.22 H new ATOM 157 N VAL A 12 -5.845 2.945 0.078 1.00 52.24 N ATOM 158 CA VAL A 12 -7.053 3.683 0.430 1.00 42.43 C ATOM 159 C VAL A 12 -7.748 3.058 1.634 1.00 23.44 C ATOM 160 O VAL A 12 -7.438 1.934 2.028 1.00 25.54 O ATOM 161 CB VAL A 12 -8.042 3.736 -0.750 1.00 4.30 C ATOM 162 CG1 VAL A 12 -8.900 4.989 -0.671 1.00 24.45 C ATOM 163 CG2 VAL A 12 -7.295 3.674 -2.074 1.00 72.03 C ATOM 0 H VAL A 12 -5.967 2.272 -0.679 1.00 52.24 H new ATOM 0 HA VAL A 12 -6.743 4.697 0.680 1.00 42.43 H new ATOM 0 HB VAL A 12 -8.700 2.869 -0.689 1.00 4.30 H new ATOM 0 HG11 VAL A 12 -9.592 5.009 -1.513 1.00 24.45 H new ATOM 0 HG12 VAL A 12 -9.463 4.986 0.262 1.00 24.45 H new ATOM 0 HG13 VAL A 12 -8.260 5.871 -0.706 1.00 24.45 H new ATOM 0 HG21 VAL A 12 -8.009 3.713 -2.897 1.00 72.03 H new ATOM 0 HG22 VAL A 12 -6.612 4.520 -2.146 1.00 72.03 H new ATOM 0 HG23 VAL A 12 -6.728 2.745 -2.129 1.00 72.03 H new ATOM 173 N ARG A 13 -8.690 3.794 2.215 1.00 2.52 N ATOM 174 CA ARG A 13 -9.429 3.312 3.374 1.00 53.34 C ATOM 175 C ARG A 13 -9.973 1.908 3.128 1.00 13.42 C ATOM 176 O ARG A 13 -9.653 0.958 3.844 1.00 21.22 O ATOM 177 CB ARG A 13 -10.580 4.264 3.705 1.00 41.42 C ATOM 178 CG ARG A 13 -10.468 4.900 5.081 1.00 61.10 C ATOM 179 CD ARG A 13 -11.791 4.842 5.830 1.00 52.41 C ATOM 180 NE ARG A 13 -12.081 3.499 6.326 1.00 12.33 N ATOM 181 CZ ARG A 13 -11.537 2.988 7.426 1.00 24.23 C ATOM 182 NH1 ARG A 13 -10.681 3.705 8.140 1.00 31.31 N ATOM 183 NH2 ARG A 13 -11.851 1.759 7.812 1.00 21.12 N ATOM 0 H ARG A 13 -8.959 4.727 1.901 1.00 2.52 H new ATOM 0 HA ARG A 13 -8.742 3.274 4.220 1.00 53.34 H new ATOM 0 HB2 ARG A 13 -10.617 5.051 2.952 1.00 41.42 H new ATOM 0 HB3 ARG A 13 -11.521 3.718 3.642 1.00 41.42 H new ATOM 0 HG2 ARG A 13 -9.699 4.388 5.659 1.00 61.10 H new ATOM 0 HG3 ARG A 13 -10.151 5.938 4.979 1.00 61.10 H new ATOM 0 HD2 ARG A 13 -11.765 5.540 6.667 1.00 52.41 H new ATOM 0 HD3 ARG A 13 -12.596 5.166 5.170 1.00 52.41 H new ATOM 0 HE ARG A 13 -12.737 2.922 5.800 1.00 12.33 H new ATOM 0 HH11 ARG A 13 -10.438 4.651 7.846 1.00 31.31 H new ATOM 0 HH12 ARG A 13 -10.265 3.311 8.984 1.00 31.31 H new ATOM 0 HH21 ARG A 13 -12.510 1.205 7.265 1.00 21.12 H new ATOM 0 HH22 ARG A 13 -11.433 1.367 8.656 1.00 21.12 H new ATOM 194 N PRO A 14 -10.813 1.772 2.092 1.00 34.40 N ATOM 195 CA PRO A 14 -11.418 0.488 1.728 1.00 35.13 C ATOM 196 C PRO A 14 -10.399 -0.493 1.156 1.00 62.24 C ATOM 197 O PRO A 14 -10.336 -1.650 1.571 1.00 22.30 O ATOM 198 CB PRO A 14 -12.448 0.870 0.663 1.00 24.44 C ATOM 199 CG PRO A 14 -11.933 2.139 0.076 1.00 41.21 C ATOM 200 CD PRO A 14 -11.238 2.861 1.198 1.00 24.01 C ATOM 0 HA PRO A 14 -11.846 -0.020 2.592 1.00 35.13 H new ATOM 0 HB2 PRO A 14 -12.541 0.092 -0.095 1.00 24.44 H new ATOM 0 HB3 PRO A 14 -13.437 1.009 1.100 1.00 24.44 H new ATOM 0 HG2 PRO A 14 -11.244 1.938 -0.745 1.00 41.21 H new ATOM 0 HG3 PRO A 14 -12.747 2.740 -0.330 1.00 41.21 H new ATOM 0 HD2 PRO A 14 -10.388 3.440 0.838 1.00 24.01 H new ATOM 0 HD3 PRO A 14 -11.907 3.558 1.703 1.00 24.01 H new ATOM 205 N ARG A 15 -9.604 -0.021 0.202 1.00 21.12 N ATOM 206 CA ARG A 15 -8.588 -0.856 -0.428 1.00 44.32 C ATOM 207 C ARG A 15 -7.708 -1.526 0.623 1.00 12.33 C ATOM 208 O ARG A 15 -7.864 -2.713 0.913 1.00 3.52 O ATOM 209 CB ARG A 15 -7.724 -0.019 -1.374 1.00 33.14 C ATOM 210 CG ARG A 15 -6.627 -0.816 -2.061 1.00 51.35 C ATOM 211 CD ARG A 15 -7.201 -1.803 -3.065 1.00 14.01 C ATOM 212 NE ARG A 15 -7.696 -3.016 -2.419 1.00 53.42 N ATOM 213 CZ ARG A 15 -8.563 -3.848 -2.984 1.00 0.32 C ATOM 214 NH1 ARG A 15 -9.028 -3.600 -4.200 1.00 35.32 N ATOM 215 NH2 ARG A 15 -8.966 -4.931 -2.331 1.00 25.31 N ATOM 0 H ARG A 15 -9.643 0.935 -0.152 1.00 21.12 H new ATOM 0 HA ARG A 15 -9.095 -1.632 -1.001 1.00 44.32 H new ATOM 0 HB2 ARG A 15 -8.363 0.432 -2.133 1.00 33.14 H new ATOM 0 HB3 ARG A 15 -7.271 0.798 -0.812 1.00 33.14 H new ATOM 0 HG2 ARG A 15 -5.944 -0.135 -2.569 1.00 51.35 H new ATOM 0 HG3 ARG A 15 -6.044 -1.354 -1.313 1.00 51.35 H new ATOM 0 HD2 ARG A 15 -8.013 -1.329 -3.616 1.00 14.01 H new ATOM 0 HD3 ARG A 15 -6.434 -2.067 -3.793 1.00 14.01 H new ATOM 0 HE ARG A 15 -7.357 -3.236 -1.482 1.00 53.42 H new ATOM 0 HH11 ARG A 15 -8.720 -2.768 -4.704 1.00 35.32 H new ATOM 0 HH12 ARG A 15 -9.694 -4.241 -4.632 1.00 35.32 H new ATOM 0 HH21 ARG A 15 -8.610 -5.124 -1.395 1.00 25.31 H new ATOM 0 HH22 ARG A 15 -9.632 -5.570 -2.765 1.00 25.31 H new ATOM 226 N LYS A 16 -6.783 -0.760 1.190 1.00 44.52 N ATOM 227 CA LYS A 16 -5.878 -1.278 2.209 1.00 45.20 C ATOM 228 C LYS A 16 -4.973 -2.362 1.632 1.00 44.23 C ATOM 229 O LYS A 16 -5.442 -3.424 1.224 1.00 71.41 O ATOM 230 CB LYS A 16 -6.673 -1.837 3.390 1.00 25.30 C ATOM 231 CG LYS A 16 -5.979 -1.663 4.729 1.00 2.33 C ATOM 232 CD LYS A 16 -6.854 -2.134 5.878 1.00 72.12 C ATOM 233 CE LYS A 16 -6.684 -3.623 6.135 1.00 25.24 C ATOM 234 NZ LYS A 16 -7.968 -4.362 5.987 1.00 20.51 N ATOM 0 H LYS A 16 -6.640 0.224 0.961 1.00 44.52 H new ATOM 0 HA LYS A 16 -5.253 -0.455 2.557 1.00 45.20 H new ATOM 0 HB2 LYS A 16 -7.645 -1.345 3.428 1.00 25.30 H new ATOM 0 HB3 LYS A 16 -6.859 -2.898 3.222 1.00 25.30 H new ATOM 0 HG2 LYS A 16 -5.044 -2.223 4.730 1.00 2.33 H new ATOM 0 HG3 LYS A 16 -5.723 -0.613 4.873 1.00 2.33 H new ATOM 0 HD2 LYS A 16 -6.602 -1.577 6.780 1.00 72.12 H new ATOM 0 HD3 LYS A 16 -7.899 -1.920 5.652 1.00 72.12 H new ATOM 0 HE2 LYS A 16 -5.949 -4.030 5.440 1.00 25.24 H new ATOM 0 HE3 LYS A 16 -6.291 -3.775 7.140 1.00 25.24 H new ATOM 0 HZ1 LYS A 16 -7.810 -5.373 6.170 1.00 20.51 H new ATOM 0 HZ2 LYS A 16 -8.662 -3.992 6.667 1.00 20.51 H new ATOM 0 HZ3 LYS A 16 -8.330 -4.238 5.020 1.00 20.51 H new ATOM 244 N CYS A 17 -3.674 -2.088 1.604 1.00 4.25 N ATOM 245 CA CYS A 17 -2.702 -3.040 1.078 1.00 51.40 C ATOM 246 C CYS A 17 -2.933 -4.431 1.661 1.00 73.14 C ATOM 247 O CYS A 17 -3.291 -4.573 2.830 1.00 42.53 O ATOM 248 CB CYS A 17 -1.279 -2.574 1.392 1.00 2.10 C ATOM 249 SG CYS A 17 -0.578 -1.438 0.153 1.00 4.11 S ATOM 0 H CYS A 17 -3.269 -1.214 1.939 1.00 4.25 H new ATOM 0 HA CYS A 17 -2.830 -3.092 -0.003 1.00 51.40 H new ATOM 0 HB2 CYS A 17 -1.276 -2.081 2.364 1.00 2.10 H new ATOM 0 HB3 CYS A 17 -0.632 -3.447 1.475 1.00 2.10 H new ATOM 253 N GLN A 18 -2.727 -5.453 0.839 1.00 24.45 N ATOM 254 CA GLN A 18 -2.914 -6.833 1.272 1.00 43.11 C ATOM 255 C GLN A 18 -1.836 -7.240 2.271 1.00 11.43 C ATOM 256 O GLN A 18 -2.119 -7.614 3.410 1.00 22.32 O ATOM 257 CB GLN A 18 -2.892 -7.776 0.068 1.00 20.43 C ATOM 258 CG GLN A 18 -4.178 -8.566 -0.109 1.00 31.50 C ATOM 259 CD GLN A 18 -3.977 -10.058 0.078 1.00 55.52 C ATOM 260 OE1 GLN A 18 -3.001 -10.630 -0.406 1.00 3.13 O ATOM 261 NE2 GLN A 18 -4.903 -10.696 0.784 1.00 53.31 N ATOM 0 H GLN A 18 -2.430 -5.352 -0.132 1.00 24.45 H new ATOM 0 HA GLN A 18 -3.885 -6.905 1.762 1.00 43.11 H new ATOM 0 HB2 GLN A 18 -2.705 -7.195 -0.835 1.00 20.43 H new ATOM 0 HB3 GLN A 18 -2.060 -8.472 0.177 1.00 20.43 H new ATOM 0 HG2 GLN A 18 -4.920 -8.211 0.606 1.00 31.50 H new ATOM 0 HG3 GLN A 18 -4.581 -8.379 -1.105 1.00 31.50 H new ATOM 0 HE21 GLN A 18 -5.696 -10.182 1.167 1.00 53.31 H new ATOM 0 HE22 GLN A 18 -4.821 -11.700 0.943 1.00 53.31 H new ATOM 268 N PRO A 19 -0.569 -7.166 1.838 1.00 1.24 N ATOM 269 CA PRO A 19 0.577 -7.524 2.680 1.00 45.31 C ATOM 270 C PRO A 19 0.803 -6.522 3.808 1.00 21.52 C ATOM 271 O PRO A 19 0.198 -5.450 3.848 1.00 1.11 O ATOM 272 CB PRO A 19 1.756 -7.500 1.703 1.00 22.34 C ATOM 273 CG PRO A 19 1.333 -6.567 0.621 1.00 21.15 C ATOM 274 CD PRO A 19 -0.156 -6.729 0.494 1.00 62.35 C ATOM 0 HA PRO A 19 0.434 -8.484 3.175 1.00 45.31 H new ATOM 0 HB2 PRO A 19 2.667 -7.153 2.191 1.00 22.34 H new ATOM 0 HB3 PRO A 19 1.964 -8.495 1.309 1.00 22.34 H new ATOM 0 HG2 PRO A 19 1.594 -5.538 0.869 1.00 21.15 H new ATOM 0 HG3 PRO A 19 1.833 -6.806 -0.318 1.00 21.15 H new ATOM 0 HD2 PRO A 19 -0.639 -5.794 0.210 1.00 62.35 H new ATOM 0 HD3 PRO A 19 -0.416 -7.466 -0.266 1.00 62.35 H new ATOM 279 N PRO A 20 1.693 -6.878 4.746 1.00 75.55 N ATOM 280 CA PRO A 20 2.017 -6.023 5.892 1.00 33.31 C ATOM 281 C PRO A 20 2.798 -4.779 5.485 1.00 63.10 C ATOM 282 O PRO A 20 4.021 -4.729 5.619 1.00 52.54 O ATOM 283 CB PRO A 20 2.878 -6.928 6.777 1.00 35.11 C ATOM 284 CG PRO A 20 3.476 -7.918 5.837 1.00 13.32 C ATOM 285 CD PRO A 20 2.448 -8.140 4.761 1.00 13.34 C ATOM 0 HA PRO A 20 1.121 -5.647 6.386 1.00 33.31 H new ATOM 0 HB2 PRO A 20 3.649 -6.358 7.295 1.00 35.11 H new ATOM 0 HB3 PRO A 20 2.278 -7.421 7.542 1.00 35.11 H new ATOM 0 HG2 PRO A 20 4.408 -7.542 5.415 1.00 13.32 H new ATOM 0 HG3 PRO A 20 3.712 -8.850 6.350 1.00 13.32 H new ATOM 0 HD2 PRO A 20 2.913 -8.341 3.796 1.00 13.34 H new ATOM 0 HD3 PRO A 20 1.805 -8.990 4.989 1.00 13.34 H new ATOM 290 N LEU A 21 2.084 -3.775 4.986 1.00 11.11 N ATOM 291 CA LEU A 21 2.711 -2.529 4.559 1.00 63.33 C ATOM 292 C LEU A 21 2.237 -1.360 5.415 1.00 54.02 C ATOM 293 O LEU A 21 1.439 -1.534 6.337 1.00 2.32 O ATOM 294 CB LEU A 21 2.398 -2.257 3.085 1.00 14.31 C ATOM 295 CG LEU A 21 3.310 -2.942 2.068 1.00 15.42 C ATOM 296 CD1 LEU A 21 4.680 -2.280 2.049 1.00 11.31 C ATOM 297 CD2 LEU A 21 3.438 -4.426 2.380 1.00 11.52 C ATOM 0 H LEU A 21 1.071 -3.800 4.867 1.00 11.11 H new ATOM 0 HA LEU A 21 3.789 -2.632 4.683 1.00 63.33 H new ATOM 0 HB2 LEU A 21 1.371 -2.567 2.889 1.00 14.31 H new ATOM 0 HB3 LEU A 21 2.444 -1.181 2.917 1.00 14.31 H new ATOM 0 HG LEU A 21 2.863 -2.836 1.079 1.00 15.42 H new ATOM 0 HD11 LEU A 21 5.316 -2.781 1.319 1.00 11.31 H new ATOM 0 HD12 LEU A 21 4.573 -1.230 1.777 1.00 11.31 H new ATOM 0 HD13 LEU A 21 5.134 -2.354 3.037 1.00 11.31 H new ATOM 0 HD21 LEU A 21 4.091 -4.897 1.645 1.00 11.52 H new ATOM 0 HD22 LEU A 21 3.861 -4.553 3.376 1.00 11.52 H new ATOM 0 HD23 LEU A 21 2.453 -4.892 2.342 1.00 11.52 H new ATOM 308 N LYS A 22 2.731 -0.167 5.103 1.00 43.24 N ATOM 309 CA LYS A 22 2.356 1.034 5.842 1.00 4.12 C ATOM 310 C LYS A 22 2.212 2.228 4.902 1.00 34.02 C ATOM 311 O LYS A 22 2.913 2.326 3.895 1.00 34.35 O ATOM 312 CB LYS A 22 3.399 1.342 6.918 1.00 42.32 C ATOM 313 CG LYS A 22 3.241 0.504 8.175 1.00 15.30 C ATOM 314 CD LYS A 22 4.286 0.862 9.218 1.00 14.23 C ATOM 315 CE LYS A 22 3.677 0.956 10.609 1.00 0.01 C ATOM 316 NZ LYS A 22 4.670 0.637 11.672 1.00 72.43 N ATOM 0 H LYS A 22 3.392 -0.005 4.343 1.00 43.24 H new ATOM 0 HA LYS A 22 1.393 0.851 6.320 1.00 4.12 H new ATOM 0 HB2 LYS A 22 4.394 1.178 6.505 1.00 42.32 H new ATOM 0 HB3 LYS A 22 3.334 2.397 7.184 1.00 42.32 H new ATOM 0 HG2 LYS A 22 2.245 0.654 8.591 1.00 15.30 H new ATOM 0 HG3 LYS A 22 3.325 -0.553 7.922 1.00 15.30 H new ATOM 0 HD2 LYS A 22 5.076 0.111 9.216 1.00 14.23 H new ATOM 0 HD3 LYS A 22 4.750 1.813 8.958 1.00 14.23 H new ATOM 0 HE2 LYS A 22 3.286 1.961 10.767 1.00 0.01 H new ATOM 0 HE3 LYS A 22 2.833 0.270 10.683 1.00 0.01 H new ATOM 0 HZ1 LYS A 22 4.216 0.712 12.605 1.00 72.43 H new ATOM 0 HZ2 LYS A 22 5.025 -0.331 11.537 1.00 72.43 H new ATOM 0 HZ3 LYS A 22 5.464 1.307 11.618 1.00 72.43 H new ATOM 326 N CYS A 23 1.299 3.132 5.240 1.00 45.32 N ATOM 327 CA CYS A 23 1.064 4.320 4.427 1.00 71.45 C ATOM 328 C CYS A 23 1.936 5.482 4.896 1.00 72.24 C ATOM 329 O CYS A 23 2.805 5.313 5.751 1.00 63.34 O ATOM 330 CB CYS A 23 -0.412 4.720 4.487 1.00 11.10 C ATOM 331 SG CYS A 23 -1.558 3.422 3.921 1.00 4.30 S ATOM 0 H CYS A 23 0.710 3.065 6.070 1.00 45.32 H new ATOM 0 HA CYS A 23 1.329 4.083 3.397 1.00 71.45 H new ATOM 0 HB2 CYS A 23 -0.663 4.989 5.513 1.00 11.10 H new ATOM 0 HB3 CYS A 23 -0.561 5.612 3.878 1.00 11.10 H new ATOM 335 N ASN A 24 1.698 6.660 4.329 1.00 61.03 N ATOM 336 CA ASN A 24 2.461 7.849 4.688 1.00 52.31 C ATOM 337 C ASN A 24 1.561 9.080 4.736 1.00 23.23 C ATOM 338 O ASN A 24 1.211 9.566 5.812 1.00 62.54 O ATOM 339 CB ASN A 24 3.597 8.073 3.688 1.00 21.21 C ATOM 340 CG ASN A 24 3.486 7.168 2.475 1.00 12.00 C ATOM 341 OD1 ASN A 24 2.486 7.194 1.758 1.00 20.43 O ATOM 342 ND2 ASN A 24 4.516 6.363 2.242 1.00 20.12 N ATOM 0 H ASN A 24 0.983 6.816 3.619 1.00 61.03 H new ATOM 0 HA ASN A 24 2.885 7.692 5.680 1.00 52.31 H new ATOM 0 HB2 ASN A 24 3.592 9.114 3.363 1.00 21.21 H new ATOM 0 HB3 ASN A 24 4.553 7.898 4.182 1.00 21.21 H new ATOM 0 HD21 ASN A 24 4.499 5.732 1.441 1.00 20.12 H new ATOM 0 HD22 ASN A 24 5.324 6.376 2.864 1.00 20.12 H new ATOM 348 N LYS A 25 1.189 9.580 3.562 1.00 41.10 N ATOM 349 CA LYS A 25 0.327 10.753 3.468 1.00 21.24 C ATOM 350 C LYS A 25 -0.247 10.895 2.062 1.00 73.01 C ATOM 351 O LYS A 25 -1.405 11.272 1.889 1.00 73.40 O ATOM 352 CB LYS A 25 1.107 12.015 3.842 1.00 44.12 C ATOM 353 CG LYS A 25 2.332 12.252 2.975 1.00 4.12 C ATOM 354 CD LYS A 25 3.414 13.003 3.733 1.00 25.02 C ATOM 355 CE LYS A 25 4.741 12.970 2.989 1.00 22.11 C ATOM 356 NZ LYS A 25 5.676 14.021 3.475 1.00 42.34 N ATOM 0 H LYS A 25 1.471 9.191 2.662 1.00 41.10 H new ATOM 0 HA LYS A 25 -0.499 10.623 4.167 1.00 21.24 H new ATOM 0 HB2 LYS A 25 0.445 12.877 3.765 1.00 44.12 H new ATOM 0 HB3 LYS A 25 1.418 11.944 4.884 1.00 44.12 H new ATOM 0 HG2 LYS A 25 2.725 11.296 2.630 1.00 4.12 H new ATOM 0 HG3 LYS A 25 2.047 12.819 2.088 1.00 4.12 H new ATOM 0 HD2 LYS A 25 3.104 14.038 3.881 1.00 25.02 H new ATOM 0 HD3 LYS A 25 3.539 12.563 4.722 1.00 25.02 H new ATOM 0 HE2 LYS A 25 5.202 11.990 3.111 1.00 22.11 H new ATOM 0 HE3 LYS A 25 4.563 13.108 1.923 1.00 22.11 H new ATOM 0 HZ1 LYS A 25 6.568 13.965 2.943 1.00 42.34 H new ATOM 0 HZ2 LYS A 25 5.248 14.958 3.335 1.00 42.34 H new ATOM 0 HZ3 LYS A 25 5.867 13.875 4.487 1.00 42.34 H new ATOM 366 N ALA A 26 0.571 10.589 1.060 1.00 0.35 N ATOM 367 CA ALA A 26 0.143 10.678 -0.330 1.00 43.40 C ATOM 368 C ALA A 26 -0.455 9.360 -0.807 1.00 72.34 C ATOM 369 O ALA A 26 -0.556 9.112 -2.008 1.00 43.10 O ATOM 370 CB ALA A 26 1.311 11.081 -1.217 1.00 3.43 C ATOM 0 H ALA A 26 1.534 10.277 1.186 1.00 0.35 H new ATOM 0 HA ALA A 26 -0.631 11.443 -0.397 1.00 43.40 H new ATOM 0 HB1 ALA A 26 0.977 11.144 -2.253 1.00 3.43 H new ATOM 0 HB2 ALA A 26 1.691 12.052 -0.899 1.00 3.43 H new ATOM 0 HB3 ALA A 26 2.103 10.337 -1.136 1.00 3.43 H new ATOM 376 N GLN A 27 -0.850 8.517 0.142 1.00 50.01 N ATOM 377 CA GLN A 27 -1.437 7.223 -0.183 1.00 21.14 C ATOM 378 C GLN A 27 -0.411 6.311 -0.847 1.00 22.35 C ATOM 379 O GLN A 27 -0.598 5.874 -1.984 1.00 52.13 O ATOM 380 CB GLN A 27 -2.648 7.403 -1.101 1.00 3.43 C ATOM 381 CG GLN A 27 -3.571 8.533 -0.676 1.00 53.51 C ATOM 382 CD GLN A 27 -3.545 9.703 -1.639 1.00 3.03 C ATOM 383 OE1 GLN A 27 -2.843 10.689 -1.418 1.00 51.43 O ATOM 384 NE2 GLN A 27 -4.313 9.599 -2.718 1.00 33.50 N ATOM 0 H GLN A 27 -0.774 8.707 1.141 1.00 50.01 H new ATOM 0 HA GLN A 27 -1.762 6.757 0.747 1.00 21.14 H new ATOM 0 HB2 GLN A 27 -2.299 7.592 -2.116 1.00 3.43 H new ATOM 0 HB3 GLN A 27 -3.215 6.472 -1.127 1.00 3.43 H new ATOM 0 HG2 GLN A 27 -4.590 8.154 -0.598 1.00 53.51 H new ATOM 0 HG3 GLN A 27 -3.283 8.878 0.317 1.00 53.51 H new ATOM 0 HE21 GLN A 27 -4.880 8.763 -2.862 1.00 33.50 H new ATOM 0 HE22 GLN A 27 -4.336 10.355 -3.402 1.00 33.50 H new ATOM 391 N ILE A 28 0.672 6.027 -0.132 1.00 11.02 N ATOM 392 CA ILE A 28 1.727 5.167 -0.653 1.00 23.00 C ATOM 393 C ILE A 28 2.131 4.111 0.370 1.00 75.42 C ATOM 394 O ILE A 28 2.453 4.430 1.515 1.00 32.33 O ATOM 395 CB ILE A 28 2.973 5.981 -1.051 1.00 24.30 C ATOM 396 CG1 ILE A 28 2.558 7.295 -1.716 1.00 24.54 C ATOM 397 CG2 ILE A 28 3.863 5.168 -1.980 1.00 53.14 C ATOM 398 CD1 ILE A 28 1.804 7.103 -3.014 1.00 5.31 C ATOM 0 H ILE A 28 0.842 6.380 0.810 1.00 11.02 H new ATOM 0 HA ILE A 28 1.324 4.677 -1.539 1.00 23.00 H new ATOM 0 HB ILE A 28 3.540 6.214 -0.150 1.00 24.30 H new ATOM 0 HG12 ILE A 28 1.936 7.862 -1.024 1.00 24.54 H new ATOM 0 HG13 ILE A 28 3.449 7.893 -1.908 1.00 24.54 H new ATOM 0 HG21 ILE A 28 4.739 5.757 -2.252 1.00 53.14 H new ATOM 0 HG22 ILE A 28 4.181 4.257 -1.474 1.00 53.14 H new ATOM 0 HG23 ILE A 28 3.307 4.907 -2.881 1.00 53.14 H new ATOM 0 HD11 ILE A 28 1.542 8.076 -3.430 1.00 5.31 H new ATOM 0 HD12 ILE A 28 2.432 6.563 -3.723 1.00 5.31 H new ATOM 0 HD13 ILE A 28 0.895 6.532 -2.826 1.00 5.31 H new ATOM 409 N CYS A 29 2.111 2.850 -0.050 1.00 31.23 N ATOM 410 CA CYS A 29 2.475 1.745 0.828 1.00 1.24 C ATOM 411 C CYS A 29 3.992 1.637 0.966 1.00 72.23 C ATOM 412 O CYS A 29 4.732 1.886 0.015 1.00 52.11 O ATOM 413 CB CYS A 29 1.907 0.430 0.291 1.00 21.33 C ATOM 414 SG CYS A 29 0.479 -0.201 1.229 1.00 33.33 S ATOM 0 H CYS A 29 1.846 2.568 -0.994 1.00 31.23 H new ATOM 0 HA CYS A 29 2.050 1.941 1.812 1.00 1.24 H new ATOM 0 HB2 CYS A 29 1.611 0.572 -0.748 1.00 21.33 H new ATOM 0 HB3 CYS A 29 2.695 -0.323 0.298 1.00 21.33 H new ATOM 418 N VAL A 30 4.446 1.264 2.159 1.00 64.14 N ATOM 419 CA VAL A 30 5.872 1.122 2.423 1.00 1.51 C ATOM 420 C VAL A 30 6.118 0.393 3.739 1.00 65.00 C ATOM 421 O VAL A 30 5.178 0.053 4.457 1.00 41.20 O ATOM 422 CB VAL A 30 6.574 2.493 2.470 1.00 51.23 C ATOM 423 CG1 VAL A 30 7.225 2.807 1.131 1.00 32.10 C ATOM 424 CG2 VAL A 30 5.587 3.583 2.860 1.00 35.01 C ATOM 0 H VAL A 30 3.846 1.055 2.957 1.00 64.14 H new ATOM 0 HA VAL A 30 6.288 0.537 1.603 1.00 1.51 H new ATOM 0 HB VAL A 30 7.357 2.455 3.227 1.00 51.23 H new ATOM 0 HG11 VAL A 30 7.716 3.779 1.184 1.00 32.10 H new ATOM 0 HG12 VAL A 30 7.963 2.040 0.897 1.00 32.10 H new ATOM 0 HG13 VAL A 30 6.463 2.827 0.352 1.00 32.10 H new ATOM 0 HG21 VAL A 30 6.099 4.545 2.888 1.00 35.01 H new ATOM 0 HG22 VAL A 30 4.781 3.623 2.127 1.00 35.01 H new ATOM 0 HG23 VAL A 30 5.173 3.364 3.844 1.00 35.01 H new ATOM 434 N ASP A 31 7.388 0.155 4.048 1.00 35.13 N ATOM 435 CA ASP A 31 7.758 -0.533 5.280 1.00 0.34 C ATOM 436 C ASP A 31 9.271 -0.713 5.367 1.00 13.20 C ATOM 437 O ASP A 31 9.988 -0.653 4.368 1.00 60.44 O ATOM 438 CB ASP A 31 7.065 -1.895 5.356 1.00 41.24 C ATOM 439 CG ASP A 31 6.024 -1.953 6.458 1.00 24.25 C ATOM 440 OD1 ASP A 31 5.507 -0.883 6.841 1.00 30.20 O ATOM 441 OD2 ASP A 31 5.728 -3.068 6.935 1.00 42.12 O ATOM 0 H ASP A 31 8.178 0.428 3.463 1.00 35.13 H new ATOM 0 HA ASP A 31 7.433 0.079 6.122 1.00 0.34 H new ATOM 0 HB2 ASP A 31 6.590 -2.112 4.399 1.00 41.24 H new ATOM 0 HB3 ASP A 31 7.812 -2.671 5.524 1.00 41.24 H new ATOM 445 N PRO A 32 9.770 -0.940 6.592 1.00 52.15 N ATOM 446 CA PRO A 32 11.201 -1.132 6.840 1.00 13.50 C ATOM 447 C PRO A 32 11.714 -2.455 6.280 1.00 42.22 C ATOM 448 O PRO A 32 12.854 -2.548 5.822 1.00 61.23 O ATOM 449 CB PRO A 32 11.302 -1.124 8.367 1.00 53.13 C ATOM 450 CG PRO A 32 9.955 -1.555 8.837 1.00 35.25 C ATOM 451 CD PRO A 32 8.975 -1.025 7.828 1.00 53.32 C ATOM 0 HA PRO A 32 11.804 -0.364 6.355 1.00 13.50 H new ATOM 0 HB2 PRO A 32 12.079 -1.804 8.716 1.00 53.13 H new ATOM 0 HB3 PRO A 32 11.554 -0.132 8.742 1.00 53.13 H new ATOM 0 HG2 PRO A 32 9.895 -2.641 8.906 1.00 35.25 H new ATOM 0 HG3 PRO A 32 9.744 -1.160 9.831 1.00 35.25 H new ATOM 0 HD2 PRO A 32 8.120 -1.690 7.711 1.00 53.32 H new ATOM 0 HD3 PRO A 32 8.583 -0.051 8.122 1.00 53.32 H new ATOM 456 N LYS A 33 10.866 -3.476 6.318 1.00 33.31 N ATOM 457 CA LYS A 33 11.231 -4.795 5.813 1.00 43.41 C ATOM 458 C LYS A 33 11.159 -4.832 4.290 1.00 33.20 C ATOM 459 O LYS A 33 11.906 -5.565 3.641 1.00 23.13 O ATOM 460 CB LYS A 33 10.310 -5.864 6.405 1.00 2.22 C ATOM 461 CG LYS A 33 11.052 -6.967 7.139 1.00 12.42 C ATOM 462 CD LYS A 33 10.101 -7.841 7.941 1.00 51.42 C ATOM 463 CE LYS A 33 10.855 -8.755 8.894 1.00 61.21 C ATOM 464 NZ LYS A 33 11.428 -8.005 10.046 1.00 71.01 N ATOM 0 H LYS A 33 9.920 -3.416 6.694 1.00 33.31 H new ATOM 0 HA LYS A 33 12.257 -5.002 6.116 1.00 43.41 H new ATOM 0 HB2 LYS A 33 9.610 -5.389 7.092 1.00 2.22 H new ATOM 0 HB3 LYS A 33 9.719 -6.307 5.603 1.00 2.22 H new ATOM 0 HG2 LYS A 33 11.595 -7.582 6.421 1.00 12.42 H new ATOM 0 HG3 LYS A 33 11.793 -6.527 7.806 1.00 12.42 H new ATOM 0 HD2 LYS A 33 9.415 -7.210 8.506 1.00 51.42 H new ATOM 0 HD3 LYS A 33 9.496 -8.441 7.261 1.00 51.42 H new ATOM 0 HE2 LYS A 33 10.182 -9.529 9.263 1.00 61.21 H new ATOM 0 HE3 LYS A 33 11.656 -9.260 8.355 1.00 61.21 H new ATOM 0 HZ1 LYS A 33 11.739 -8.676 10.777 1.00 71.01 H new ATOM 0 HZ2 LYS A 33 12.241 -7.443 9.724 1.00 71.01 H new ATOM 0 HZ3 LYS A 33 10.704 -7.372 10.442 1.00 71.01 H new ATOM 474 N LYS A 34 10.256 -4.039 3.725 1.00 24.30 N ATOM 475 CA LYS A 34 10.088 -3.979 2.278 1.00 63.02 C ATOM 476 C LYS A 34 9.478 -2.646 1.856 1.00 21.11 C ATOM 477 O LYS A 34 8.261 -2.473 1.879 1.00 74.34 O ATOM 478 CB LYS A 34 9.202 -5.131 1.799 1.00 35.22 C ATOM 479 CG LYS A 34 8.890 -5.081 0.313 1.00 32.41 C ATOM 480 CD LYS A 34 8.855 -6.473 -0.296 1.00 33.31 C ATOM 481 CE LYS A 34 10.079 -6.734 -1.161 1.00 33.32 C ATOM 482 NZ LYS A 34 10.669 -8.076 -0.897 1.00 74.32 N ATOM 0 H LYS A 34 9.628 -3.428 4.248 1.00 24.30 H new ATOM 0 HA LYS A 34 11.072 -4.070 1.819 1.00 63.02 H new ATOM 0 HB2 LYS A 34 9.695 -6.076 2.027 1.00 35.22 H new ATOM 0 HB3 LYS A 34 8.267 -5.116 2.359 1.00 35.22 H new ATOM 0 HG2 LYS A 34 7.929 -4.591 0.158 1.00 32.41 H new ATOM 0 HG3 LYS A 34 9.641 -4.478 -0.197 1.00 32.41 H new ATOM 0 HD2 LYS A 34 8.804 -7.218 0.498 1.00 33.31 H new ATOM 0 HD3 LYS A 34 7.953 -6.586 -0.897 1.00 33.31 H new ATOM 0 HE2 LYS A 34 9.803 -6.659 -2.213 1.00 33.32 H new ATOM 0 HE3 LYS A 34 10.828 -5.965 -0.972 1.00 33.32 H new ATOM 0 HZ1 LYS A 34 11.501 -8.216 -1.506 1.00 74.32 H new ATOM 0 HZ2 LYS A 34 10.956 -8.139 0.101 1.00 74.32 H new ATOM 0 HZ3 LYS A 34 9.963 -8.812 -1.101 1.00 74.32 H new ATOM 492 N GLY A 35 10.334 -1.705 1.468 1.00 34.12 N ATOM 493 CA GLY A 35 9.861 -0.400 1.045 1.00 71.04 C ATOM 494 C GLY A 35 10.804 0.268 0.063 1.00 72.51 C ATOM 495 O GLY A 35 10.810 -0.061 -1.123 1.00 35.03 O ATOM 0 H GLY A 35 11.347 -1.824 1.439 1.00 34.12 H new ATOM 0 HA2 GLY A 35 8.878 -0.504 0.586 1.00 71.04 H new ATOM 0 HA3 GLY A 35 9.739 0.240 1.919 1.00 71.04 H new ATOM 499 N TRP A 36 11.599 1.210 0.558 1.00 64.51 N ATOM 500 CA TRP A 36 12.548 1.928 -0.286 1.00 22.32 C ATOM 501 C TRP A 36 13.974 1.454 -0.026 1.00 60.53 C ATOM 502 O TRP A 36 14.749 2.129 0.651 1.00 14.34 O ATOM 503 CB TRP A 36 12.445 3.433 -0.039 1.00 51.22 C ATOM 504 CG TRP A 36 12.881 4.259 -1.211 1.00 73.21 C ATOM 505 CD1 TRP A 36 12.140 4.571 -2.315 1.00 61.45 C ATOM 506 CD2 TRP A 36 14.160 4.876 -1.397 1.00 74.11 C ATOM 507 NE1 TRP A 36 12.880 5.346 -3.175 1.00 15.44 N ATOM 508 CE2 TRP A 36 14.123 5.547 -2.634 1.00 32.22 C ATOM 509 CE3 TRP A 36 15.332 4.928 -0.636 1.00 62.34 C ATOM 510 CZ2 TRP A 36 15.212 6.259 -3.127 1.00 43.40 C ATOM 511 CZ3 TRP A 36 16.412 5.636 -1.127 1.00 71.31 C ATOM 512 CH2 TRP A 36 16.347 6.294 -2.362 1.00 71.33 C ATOM 0 H TRP A 36 11.606 1.494 1.538 1.00 64.51 H new ATOM 0 HA TRP A 36 12.300 1.720 -1.327 1.00 22.32 H new ATOM 0 HB2 TRP A 36 11.414 3.683 0.209 1.00 51.22 H new ATOM 0 HB3 TRP A 36 13.053 3.694 0.827 1.00 51.22 H new ATOM 0 HD1 TRP A 36 11.122 4.255 -2.487 1.00 61.45 H new ATOM 0 HE1 TRP A 36 12.557 5.712 -4.070 1.00 15.44 H new ATOM 0 HE3 TRP A 36 15.392 4.424 0.317 1.00 62.34 H new ATOM 0 HZ2 TRP A 36 15.164 6.766 -4.079 1.00 43.40 H new ATOM 0 HZ3 TRP A 36 17.323 5.683 -0.548 1.00 71.31 H new ATOM 0 HH2 TRP A 36 17.209 6.839 -2.718 1.00 71.33 H new TER 522 TRP A 36