USER MOD reduce.3.24.130724 H: found=0, std=0, add=262, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 262 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 NoAdj-H: A 1 CYS H1 : A 1 CYS N : A 39 ARG C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 39 ARG C :(NH2R) USER MOD Set 1.1: A 9 LYS NZ :NH3+ -116:sc= 0.483 (180deg=0) USER MOD Set 1.2: A 27 TYR OH : rot 180:sc= 0.46 USER MOD Single : A 1 CYS N :NH3+ 141:sc= 1.19 (180deg=0.101) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 110:sc= 0.109 USER MOD Single : A 25 ASN : amide:sc= -3.27! C(o=-3.3!,f=-11!) USER MOD Single : A 33 TYR OH : rot 180:sc= 0.405 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -2.794 2.327 3.458 1.00 31.43 N ATOM 2 CA CYS A 1 -1.596 2.835 4.041 1.00 22.12 C ATOM 3 C CYS A 1 -1.241 4.153 3.385 1.00 21.51 C ATOM 4 O CYS A 1 -0.799 4.182 2.237 1.00 72.21 O ATOM 5 CB CYS A 1 -0.439 1.827 3.856 1.00 61.34 C ATOM 6 SG CYS A 1 -0.709 0.164 4.592 1.00 25.52 S ATOM 0 H3 CYS A 1 -2.718 1.295 3.351 1.00 31.43 H new ATOM 0 HA CYS A 1 -1.755 2.988 5.108 1.00 22.12 H new ATOM 0 HB2 CYS A 1 -0.253 1.706 2.789 1.00 61.34 H new ATOM 0 HB3 CYS A 1 0.465 2.255 4.291 1.00 61.34 H new ATOM 11 N GLU A 2 -1.520 5.233 4.062 1.00 64.31 N ATOM 12 CA GLU A 2 -1.138 6.542 3.598 1.00 73.32 C ATOM 13 C GLU A 2 -0.823 7.421 4.787 1.00 32.31 C ATOM 14 O GLU A 2 -1.381 7.233 5.868 1.00 65.22 O ATOM 15 CB GLU A 2 -2.219 7.165 2.689 1.00 14.14 C ATOM 16 CG GLU A 2 -1.872 8.550 2.144 1.00 5.54 C ATOM 17 CD GLU A 2 -2.827 9.030 1.083 1.00 5.22 C ATOM 18 OE1 GLU A 2 -3.891 9.589 1.416 1.00 15.42 O1- ATOM 19 OE2 GLU A 2 -2.516 8.867 -0.111 1.00 14.45 O ATOM 0 H GLU A 2 -2.019 5.232 4.952 1.00 64.31 H new ATOM 0 HA GLU A 2 -0.242 6.452 2.983 1.00 73.32 H new ATOM 0 HB2 GLU A 2 -2.400 6.494 1.850 1.00 14.14 H new ATOM 0 HB3 GLU A 2 -3.151 7.233 3.250 1.00 14.14 H new ATOM 0 HG2 GLU A 2 -1.865 9.265 2.967 1.00 5.54 H new ATOM 0 HG3 GLU A 2 -0.863 8.528 1.732 1.00 5.54 H new ATOM 26 N ALA A 3 0.086 8.333 4.581 1.00 20.21 N ATOM 27 CA ALA A 3 0.564 9.265 5.553 1.00 45.14 C ATOM 28 C ALA A 3 1.368 10.269 4.789 1.00 65.23 C ATOM 29 O ALA A 3 1.979 9.919 3.779 1.00 5.23 O ATOM 30 CB ALA A 3 1.405 8.578 6.612 1.00 42.14 C ATOM 0 H ALA A 3 0.537 8.449 3.674 1.00 20.21 H new ATOM 0 HA ALA A 3 -0.260 9.737 6.089 1.00 45.14 H new ATOM 0 HB1 ALA A 3 1.753 9.315 7.335 1.00 42.14 H new ATOM 0 HB2 ALA A 3 0.804 7.825 7.122 1.00 42.14 H new ATOM 0 HB3 ALA A 3 2.263 8.099 6.141 1.00 42.14 H new ATOM 36 N ILE A 4 1.342 11.488 5.209 1.00 73.41 N ATOM 37 CA ILE A 4 1.984 12.554 4.452 1.00 14.53 C ATOM 38 C ILE A 4 3.411 12.832 4.936 1.00 73.44 C ATOM 39 O ILE A 4 4.289 13.174 4.141 1.00 30.14 O ATOM 40 CB ILE A 4 1.134 13.890 4.403 1.00 42.24 C ATOM 41 CG1 ILE A 4 -0.281 13.683 3.799 1.00 41.33 C ATOM 42 CG2 ILE A 4 1.853 14.969 3.609 1.00 54.22 C ATOM 43 CD1 ILE A 4 -1.272 12.967 4.695 1.00 14.32 C ATOM 0 H ILE A 4 0.888 11.790 6.071 1.00 73.41 H new ATOM 0 HA ILE A 4 2.042 12.182 3.429 1.00 14.53 H new ATOM 0 HB ILE A 4 1.019 14.205 5.440 1.00 42.24 H new ATOM 0 HG12 ILE A 4 -0.692 14.658 3.537 1.00 41.33 H new ATOM 0 HG13 ILE A 4 -0.183 13.119 2.871 1.00 41.33 H new ATOM 0 HG21 ILE A 4 1.246 15.874 3.593 1.00 54.22 H new ATOM 0 HG22 ILE A 4 2.814 15.185 4.076 1.00 54.22 H new ATOM 0 HG23 ILE A 4 2.015 14.622 2.588 1.00 54.22 H new ATOM 0 HD11 ILE A 4 -2.228 12.874 4.179 1.00 14.32 H new ATOM 0 HD12 ILE A 4 -0.892 11.974 4.937 1.00 14.32 H new ATOM 0 HD13 ILE A 4 -1.410 13.537 5.614 1.00 14.32 H new ATOM 55 N TYR A 5 3.668 12.621 6.198 1.00 62.21 N ATOM 56 CA TYR A 5 4.997 12.897 6.716 1.00 32.04 C ATOM 57 C TYR A 5 5.857 11.683 6.544 1.00 62.04 C ATOM 58 O TYR A 5 7.033 11.775 6.171 1.00 22.24 O ATOM 59 CB TYR A 5 4.934 13.287 8.193 1.00 74.23 C ATOM 60 CG TYR A 5 6.293 13.508 8.838 1.00 31.44 C ATOM 61 CD1 TYR A 5 7.064 14.615 8.529 1.00 44.53 C ATOM 62 CD2 TYR A 5 6.806 12.582 9.738 1.00 42.40 C ATOM 63 CE1 TYR A 5 8.306 14.798 9.099 1.00 4.30 C ATOM 64 CE2 TYR A 5 8.045 12.757 10.308 1.00 15.11 C ATOM 65 CZ TYR A 5 8.791 13.865 9.987 1.00 23.13 C ATOM 66 OH TYR A 5 10.031 14.034 10.554 1.00 61.34 O ATOM 0 H TYR A 5 2.998 12.267 6.880 1.00 62.21 H new ATOM 0 HA TYR A 5 5.425 13.732 6.162 1.00 32.04 H new ATOM 0 HB2 TYR A 5 4.345 14.199 8.292 1.00 74.23 H new ATOM 0 HB3 TYR A 5 4.407 12.506 8.741 1.00 74.23 H new ATOM 0 HD1 TYR A 5 6.687 15.347 7.830 1.00 44.53 H new ATOM 0 HD2 TYR A 5 6.222 11.710 9.994 1.00 42.40 H new ATOM 0 HE1 TYR A 5 8.895 15.668 8.850 1.00 4.30 H new ATOM 0 HE2 TYR A 5 8.430 12.027 11.005 1.00 15.11 H new ATOM 0 HH TYR A 5 10.219 13.285 11.158 1.00 61.34 H new ATOM 76 N ALA A 6 5.281 10.572 6.806 1.00 53.14 N ATOM 77 CA ALA A 6 5.958 9.320 6.640 1.00 30.33 C ATOM 78 C ALA A 6 5.156 8.406 5.747 1.00 42.20 C ATOM 79 O ALA A 6 4.346 7.610 6.222 1.00 43.32 O ATOM 80 CB ALA A 6 6.258 8.664 7.986 1.00 25.22 C ATOM 0 H ALA A 6 4.322 10.492 7.144 1.00 53.14 H new ATOM 0 HA ALA A 6 6.917 9.512 6.159 1.00 30.33 H new ATOM 0 HB1 ALA A 6 6.772 7.717 7.823 1.00 25.22 H new ATOM 0 HB2 ALA A 6 6.892 9.323 8.579 1.00 25.22 H new ATOM 0 HB3 ALA A 6 5.324 8.483 8.519 1.00 25.22 H new ATOM 86 N ALA A 7 5.315 8.573 4.456 1.00 5.34 N ATOM 87 CA ALA A 7 4.609 7.751 3.506 1.00 12.41 C ATOM 88 C ALA A 7 5.322 6.416 3.378 1.00 35.32 C ATOM 89 O ALA A 7 6.502 6.372 2.995 1.00 21.05 O ATOM 90 CB ALA A 7 4.492 8.450 2.167 1.00 61.24 C ATOM 0 H ALA A 7 5.929 9.273 4.040 1.00 5.34 H new ATOM 0 HA ALA A 7 3.594 7.575 3.861 1.00 12.41 H new ATOM 0 HB1 ALA A 7 3.955 7.809 1.468 1.00 61.24 H new ATOM 0 HB2 ALA A 7 3.948 9.386 2.292 1.00 61.24 H new ATOM 0 HB3 ALA A 7 5.488 8.658 1.777 1.00 61.24 H new ATOM 96 N PRO A 8 4.626 5.318 3.704 1.00 33.12 N ATOM 97 CA PRO A 8 5.223 3.987 3.756 1.00 34.30 C ATOM 98 C PRO A 8 5.667 3.445 2.400 1.00 10.11 C ATOM 99 O PRO A 8 4.845 3.058 1.554 1.00 72.44 O ATOM 100 CB PRO A 8 4.124 3.108 4.370 1.00 43.35 C ATOM 101 CG PRO A 8 2.851 3.825 4.078 1.00 64.44 C ATOM 102 CD PRO A 8 3.188 5.287 4.047 1.00 13.15 C ATOM 0 HA PRO A 8 6.146 4.004 4.336 1.00 34.30 H new ATOM 0 HB2 PRO A 8 4.125 2.110 3.931 1.00 43.35 H new ATOM 0 HB3 PRO A 8 4.271 2.984 5.443 1.00 43.35 H new ATOM 0 HG2 PRO A 8 2.433 3.502 3.125 1.00 64.44 H new ATOM 0 HG3 PRO A 8 2.102 3.615 4.842 1.00 64.44 H new ATOM 0 HD2 PRO A 8 2.590 5.818 3.307 1.00 13.15 H new ATOM 0 HD3 PRO A 8 2.998 5.761 5.010 1.00 13.15 H new ATOM 110 N LYS A 9 6.959 3.462 2.189 1.00 2.24 N ATOM 111 CA LYS A 9 7.555 2.896 1.009 1.00 51.24 C ATOM 112 C LYS A 9 7.768 1.416 1.240 1.00 24.30 C ATOM 113 O LYS A 9 7.888 0.962 2.397 1.00 21.41 O ATOM 114 CB LYS A 9 8.889 3.577 0.665 1.00 10.22 C ATOM 115 CG LYS A 9 8.770 5.028 0.220 1.00 44.34 C ATOM 116 CD LYS A 9 10.131 5.602 -0.167 1.00 62.44 C ATOM 117 CE LYS A 9 10.026 7.019 -0.739 1.00 0.13 C ATOM 118 NZ LYS A 9 9.510 8.008 0.242 1.00 14.11 N1+ ATOM 0 H LYS A 9 7.631 3.873 2.838 1.00 2.24 H new ATOM 0 HA LYS A 9 6.885 3.055 0.164 1.00 51.24 H new ATOM 0 HB2 LYS A 9 9.539 3.532 1.538 1.00 10.22 H new ATOM 0 HB3 LYS A 9 9.378 3.008 -0.126 1.00 10.22 H new ATOM 0 HG2 LYS A 9 8.089 5.096 -0.629 1.00 44.34 H new ATOM 0 HG3 LYS A 9 8.337 5.623 1.024 1.00 44.34 H new ATOM 0 HD2 LYS A 9 10.780 5.614 0.709 1.00 62.44 H new ATOM 0 HD3 LYS A 9 10.601 4.950 -0.903 1.00 62.44 H new ATOM 0 HE2 LYS A 9 11.009 7.338 -1.085 1.00 0.13 H new ATOM 0 HE3 LYS A 9 9.371 7.005 -1.610 1.00 0.13 H new ATOM 0 HZ1 LYS A 9 8.597 8.381 -0.089 1.00 14.11 H new ATOM 0 HZ2 LYS A 9 9.381 7.547 1.165 1.00 14.11 H new ATOM 0 HZ3 LYS A 9 10.190 8.789 0.337 1.00 14.11 H new ATOM 132 N CYS A 10 7.798 0.666 0.190 1.00 64.03 N ATOM 133 CA CYS A 10 7.945 -0.757 0.307 1.00 42.42 C ATOM 134 C CYS A 10 9.074 -1.258 -0.547 1.00 30.14 C ATOM 135 O CYS A 10 9.407 -0.659 -1.588 1.00 62.43 O ATOM 136 CB CYS A 10 6.661 -1.441 -0.132 1.00 50.22 C ATOM 137 SG CYS A 10 6.183 -1.082 -1.862 1.00 22.24 S ATOM 0 H CYS A 10 7.723 1.011 -0.767 1.00 64.03 H new ATOM 0 HA CYS A 10 8.162 -0.988 1.350 1.00 42.42 H new ATOM 0 HB2 CYS A 10 6.776 -2.518 -0.013 1.00 50.22 H new ATOM 0 HB3 CYS A 10 5.852 -1.132 0.530 1.00 50.22 H new ATOM 142 N ARG A 11 9.701 -2.307 -0.098 1.00 65.11 N ATOM 143 CA ARG A 11 10.661 -3.019 -0.902 1.00 33.12 C ATOM 144 C ARG A 11 10.041 -4.368 -1.201 1.00 33.20 C ATOM 145 O ARG A 11 10.123 -4.891 -2.314 1.00 70.41 O ATOM 146 CB ARG A 11 11.996 -3.204 -0.170 1.00 22.33 C ATOM 147 CG ARG A 11 12.645 -1.914 0.331 1.00 11.40 C ATOM 148 CD ARG A 11 12.861 -0.899 -0.789 1.00 11.24 C ATOM 149 NE ARG A 11 13.738 -1.393 -1.855 1.00 60.14 N ATOM 150 CZ ARG A 11 13.979 -0.758 -3.011 1.00 25.55 C ATOM 151 NH1 ARG A 11 13.360 0.390 -3.292 1.00 72.23 N1+ ATOM 152 NH2 ARG A 11 14.837 -1.280 -3.885 1.00 72.32 N ATOM 0 H ARG A 11 9.564 -2.695 0.835 1.00 65.11 H new ATOM 0 HA ARG A 11 10.884 -2.459 -1.810 1.00 33.12 H new ATOM 0 HB2 ARG A 11 11.837 -3.867 0.681 1.00 22.33 H new ATOM 0 HB3 ARG A 11 12.693 -3.707 -0.840 1.00 22.33 H new ATOM 0 HG2 ARG A 11 12.017 -1.471 1.104 1.00 11.40 H new ATOM 0 HG3 ARG A 11 13.603 -2.149 0.795 1.00 11.40 H new ATOM 0 HD2 ARG A 11 11.896 -0.629 -1.217 1.00 11.24 H new ATOM 0 HD3 ARG A 11 13.288 0.011 -0.368 1.00 11.24 H new ATOM 0 HE ARG A 11 14.201 -2.290 -1.706 1.00 60.14 H new ATOM 0 HH11 ARG A 11 12.699 0.789 -2.626 1.00 72.23 H new ATOM 0 HH12 ARG A 11 13.548 0.868 -4.173 1.00 72.23 H new ATOM 0 HH21 ARG A 11 15.308 -2.160 -3.674 1.00 72.32 H new ATOM 0 HH22 ARG A 11 15.023 -0.800 -4.766 1.00 72.32 H new ATOM 166 N ARG A 12 9.385 -4.893 -0.194 1.00 21.44 N ATOM 167 CA ARG A 12 8.662 -6.138 -0.244 1.00 41.41 C ATOM 168 C ARG A 12 7.264 -5.922 0.247 1.00 74.14 C ATOM 169 O ARG A 12 7.002 -4.973 0.976 1.00 45.15 O ATOM 170 CB ARG A 12 9.399 -7.243 0.532 1.00 21.41 C ATOM 171 CG ARG A 12 10.030 -6.793 1.838 1.00 33.23 C ATOM 172 CD ARG A 12 10.984 -7.841 2.416 1.00 32.43 C ATOM 173 NE ARG A 12 10.315 -9.096 2.788 1.00 52.44 N ATOM 174 CZ ARG A 12 10.888 -10.121 3.426 1.00 5.51 C ATOM 175 NH1 ARG A 12 12.163 -10.060 3.797 1.00 30.45 N1+ ATOM 176 NH2 ARG A 12 10.182 -11.201 3.701 1.00 11.14 N ATOM 0 H ARG A 12 9.340 -4.444 0.721 1.00 21.44 H new ATOM 0 HA ARG A 12 8.606 -6.483 -1.276 1.00 41.41 H new ATOM 0 HB2 ARG A 12 8.696 -8.049 0.743 1.00 21.41 H new ATOM 0 HB3 ARG A 12 10.178 -7.658 -0.107 1.00 21.41 H new ATOM 0 HG2 ARG A 12 10.573 -5.862 1.674 1.00 33.23 H new ATOM 0 HG3 ARG A 12 9.245 -6.581 2.564 1.00 33.23 H new ATOM 0 HD2 ARG A 12 11.763 -8.056 1.684 1.00 32.43 H new ATOM 0 HD3 ARG A 12 11.478 -7.427 3.295 1.00 32.43 H new ATOM 0 HE ARG A 12 9.331 -9.193 2.538 1.00 52.44 H new ATOM 0 HH11 ARG A 12 12.713 -9.225 3.595 1.00 30.45 H new ATOM 0 HH12 ARG A 12 12.591 -10.848 4.283 1.00 30.45 H new ATOM 0 HH21 ARG A 12 9.201 -11.252 3.427 1.00 11.14 H new ATOM 0 HH22 ARG A 12 10.617 -11.985 4.188 1.00 11.14 H new ATOM 190 N ASP A 13 6.368 -6.789 -0.155 1.00 50.24 N ATOM 191 CA ASP A 13 4.958 -6.676 0.149 1.00 4.24 C ATOM 192 C ASP A 13 4.699 -6.751 1.633 1.00 33.03 C ATOM 193 O ASP A 13 3.761 -6.151 2.144 1.00 64.31 O ATOM 194 CB ASP A 13 4.186 -7.759 -0.571 1.00 62.51 C ATOM 195 CG ASP A 13 4.052 -7.546 -2.063 1.00 51.12 C ATOM 196 OD1 ASP A 13 3.166 -6.786 -2.503 1.00 5.01 O ATOM 197 OD2 ASP A 13 4.825 -8.159 -2.835 1.00 51.21 O1- ATOM 0 H ASP A 13 6.600 -7.610 -0.714 1.00 50.24 H new ATOM 0 HA ASP A 13 4.619 -5.699 -0.196 1.00 4.24 H new ATOM 0 HB2 ASP A 13 4.678 -8.716 -0.396 1.00 62.51 H new ATOM 0 HB3 ASP A 13 3.189 -7.828 -0.135 1.00 62.51 H new ATOM 202 N SER A 14 5.554 -7.451 2.308 1.00 1.14 N ATOM 203 CA SER A 14 5.500 -7.613 3.748 1.00 22.52 C ATOM 204 C SER A 14 5.696 -6.279 4.481 1.00 71.24 C ATOM 205 O SER A 14 5.252 -6.110 5.618 1.00 73.10 O ATOM 206 CB SER A 14 6.555 -8.605 4.155 1.00 52.05 C ATOM 207 OG SER A 14 7.770 -8.298 3.504 1.00 63.51 O ATOM 0 H SER A 14 6.334 -7.943 1.873 1.00 1.14 H new ATOM 0 HA SER A 14 4.512 -7.980 4.027 1.00 22.52 H new ATOM 0 HB2 SER A 14 6.694 -8.581 5.236 1.00 52.05 H new ATOM 0 HB3 SER A 14 6.238 -9.615 3.897 1.00 52.05 H new ATOM 0 HG SER A 14 8.415 -7.958 4.159 1.00 63.51 H new ATOM 213 N ASP A 15 6.337 -5.318 3.803 1.00 23.03 N ATOM 214 CA ASP A 15 6.531 -3.965 4.373 1.00 75.14 C ATOM 215 C ASP A 15 5.209 -3.258 4.501 1.00 64.24 C ATOM 216 O ASP A 15 5.088 -2.229 5.183 1.00 24.44 O ATOM 217 CB ASP A 15 7.444 -3.084 3.502 1.00 52.23 C ATOM 218 CG ASP A 15 8.856 -3.556 3.435 1.00 22.53 C ATOM 219 OD1 ASP A 15 9.431 -3.875 4.498 1.00 34.34 O1- ATOM 220 OD2 ASP A 15 9.425 -3.630 2.313 1.00 43.41 O ATOM 0 H ASP A 15 6.728 -5.443 2.869 1.00 23.03 H new ATOM 0 HA ASP A 15 6.999 -4.110 5.347 1.00 75.14 H new ATOM 0 HB2 ASP A 15 7.037 -3.044 2.492 1.00 52.23 H new ATOM 0 HB3 ASP A 15 7.430 -2.066 3.892 1.00 52.23 H new ATOM 225 N CYS A 16 4.235 -3.784 3.841 1.00 71.32 N ATOM 226 CA CYS A 16 2.957 -3.212 3.788 1.00 51.41 C ATOM 227 C CYS A 16 1.995 -4.008 4.667 1.00 72.13 C ATOM 228 O CYS A 16 1.675 -5.162 4.375 1.00 35.21 O ATOM 229 CB CYS A 16 2.543 -3.221 2.346 1.00 42.00 C ATOM 230 SG CYS A 16 3.815 -2.492 1.260 1.00 52.21 S ATOM 0 H CYS A 16 4.321 -4.651 3.311 1.00 71.32 H new ATOM 0 HA CYS A 16 2.950 -2.190 4.168 1.00 51.41 H new ATOM 0 HB2 CYS A 16 2.344 -4.246 2.033 1.00 42.00 H new ATOM 0 HB3 CYS A 16 1.611 -2.667 2.234 1.00 42.00 H new ATOM 235 N PRO A 17 1.555 -3.419 5.785 1.00 0.24 N ATOM 236 CA PRO A 17 0.666 -4.087 6.723 1.00 24.52 C ATOM 237 C PRO A 17 -0.805 -4.048 6.278 1.00 35.14 C ATOM 238 O PRO A 17 -1.139 -3.480 5.226 1.00 15.12 O ATOM 239 CB PRO A 17 0.859 -3.282 8.007 1.00 72.33 C ATOM 240 CG PRO A 17 1.169 -1.900 7.542 1.00 73.40 C ATOM 241 CD PRO A 17 1.893 -2.047 6.228 1.00 63.21 C ATOM 0 HA PRO A 17 0.896 -5.148 6.821 1.00 24.52 H new ATOM 0 HB2 PRO A 17 -0.039 -3.300 8.625 1.00 72.33 H new ATOM 0 HB3 PRO A 17 1.670 -3.688 8.611 1.00 72.33 H new ATOM 0 HG2 PRO A 17 0.256 -1.317 7.420 1.00 73.40 H new ATOM 0 HG3 PRO A 17 1.787 -1.375 8.270 1.00 73.40 H new ATOM 0 HD2 PRO A 17 1.563 -1.301 5.505 1.00 63.21 H new ATOM 0 HD3 PRO A 17 2.969 -1.920 6.349 1.00 63.21 H new ATOM 249 N GLY A 18 -1.667 -4.658 7.073 1.00 24.11 N ATOM 250 CA GLY A 18 -3.083 -4.659 6.808 1.00 35.11 C ATOM 251 C GLY A 18 -3.444 -5.382 5.532 1.00 34.42 C ATOM 252 O GLY A 18 -3.293 -6.614 5.430 1.00 44.53 O ATOM 0 H GLY A 18 -1.399 -5.164 7.917 1.00 24.11 H new ATOM 0 HA2 GLY A 18 -3.603 -5.127 7.644 1.00 35.11 H new ATOM 0 HA3 GLY A 18 -3.437 -3.630 6.748 1.00 35.11 H new ATOM 256 N ALA A 19 -3.900 -4.633 4.562 1.00 11.55 N ATOM 257 CA ALA A 19 -4.296 -5.167 3.288 1.00 10.20 C ATOM 258 C ALA A 19 -3.509 -4.475 2.204 1.00 1.42 C ATOM 259 O ALA A 19 -3.848 -4.546 1.017 1.00 61.35 O ATOM 260 CB ALA A 19 -5.796 -4.981 3.075 1.00 11.51 C ATOM 0 H ALA A 19 -4.008 -3.621 4.637 1.00 11.55 H new ATOM 0 HA ALA A 19 -4.088 -6.237 3.256 1.00 10.20 H new ATOM 0 HB1 ALA A 19 -6.079 -5.391 2.106 1.00 11.51 H new ATOM 0 HB2 ALA A 19 -6.342 -5.500 3.862 1.00 11.51 H new ATOM 0 HB3 ALA A 19 -6.039 -3.919 3.105 1.00 11.51 H new ATOM 266 N CYS A 20 -2.446 -3.823 2.615 1.00 24.45 N ATOM 267 CA CYS A 20 -1.603 -3.127 1.715 1.00 0.42 C ATOM 268 C CYS A 20 -0.605 -4.081 1.105 1.00 33.23 C ATOM 269 O CYS A 20 -0.139 -5.031 1.753 1.00 44.32 O ATOM 270 CB CYS A 20 -0.860 -2.010 2.435 1.00 73.31 C ATOM 271 SG CYS A 20 -1.927 -0.797 3.266 1.00 1.22 S ATOM 0 H CYS A 20 -2.154 -3.770 3.591 1.00 24.45 H new ATOM 0 HA CYS A 20 -2.221 -2.692 0.929 1.00 0.42 H new ATOM 0 HB2 CYS A 20 -0.194 -2.454 3.175 1.00 73.31 H new ATOM 0 HB3 CYS A 20 -0.232 -1.487 1.714 1.00 73.31 H new ATOM 276 N ILE A 21 -0.305 -3.846 -0.116 1.00 73.32 N ATOM 277 CA ILE A 21 0.672 -4.591 -0.837 1.00 30.43 C ATOM 278 C ILE A 21 1.707 -3.606 -1.321 1.00 51.44 C ATOM 279 O ILE A 21 1.518 -2.370 -1.161 1.00 10.04 O ATOM 280 CB ILE A 21 0.062 -5.341 -2.057 1.00 45.13 C ATOM 281 CG1 ILE A 21 -0.524 -4.347 -3.078 1.00 11.01 C ATOM 282 CG2 ILE A 21 -1.009 -6.332 -1.597 1.00 21.24 C ATOM 283 CD1 ILE A 21 -0.987 -4.998 -4.357 1.00 40.32 C ATOM 0 H ILE A 21 -0.743 -3.107 -0.665 1.00 73.32 H new ATOM 0 HA ILE A 21 1.100 -5.350 -0.182 1.00 30.43 H new ATOM 0 HB ILE A 21 0.861 -5.897 -2.547 1.00 45.13 H new ATOM 0 HG12 ILE A 21 -1.364 -3.823 -2.622 1.00 11.01 H new ATOM 0 HG13 ILE A 21 0.229 -3.596 -3.315 1.00 11.01 H new ATOM 0 HG21 ILE A 21 -1.424 -6.847 -2.463 1.00 21.24 H new ATOM 0 HG22 ILE A 21 -0.563 -7.061 -0.920 1.00 21.24 H new ATOM 0 HG23 ILE A 21 -1.803 -5.795 -1.079 1.00 21.24 H new ATOM 0 HD11 ILE A 21 -1.387 -4.238 -5.028 1.00 40.32 H new ATOM 0 HD12 ILE A 21 -0.145 -5.498 -4.836 1.00 40.32 H new ATOM 0 HD13 ILE A 21 -1.764 -5.729 -4.133 1.00 40.32 H new ATOM 295 N CYS A 22 2.757 -4.090 -1.906 1.00 21.14 N ATOM 296 CA CYS A 22 3.776 -3.223 -2.403 1.00 14.33 C ATOM 297 C CYS A 22 3.422 -2.864 -3.827 1.00 32.55 C ATOM 298 O CYS A 22 3.445 -3.710 -4.718 1.00 33.12 O ATOM 299 CB CYS A 22 5.158 -3.889 -2.315 1.00 42.13 C ATOM 300 SG CYS A 22 6.542 -2.826 -2.834 1.00 53.02 S ATOM 0 H CYS A 22 2.931 -5.085 -2.051 1.00 21.14 H new ATOM 0 HA CYS A 22 3.831 -2.318 -1.798 1.00 14.33 H new ATOM 0 HB2 CYS A 22 5.328 -4.210 -1.287 1.00 42.13 H new ATOM 0 HB3 CYS A 22 5.155 -4.787 -2.933 1.00 42.13 H new ATOM 305 N ARG A 23 3.022 -1.639 -4.028 1.00 60.13 N ATOM 306 CA ARG A 23 2.598 -1.190 -5.315 1.00 15.21 C ATOM 307 C ARG A 23 3.789 -0.812 -6.184 1.00 4.24 C ATOM 308 O ARG A 23 4.902 -0.593 -5.679 1.00 65.43 O ATOM 309 CB ARG A 23 1.688 -0.002 -5.172 1.00 11.20 C ATOM 310 CG ARG A 23 0.425 -0.233 -4.370 1.00 71.21 C ATOM 311 CD ARG A 23 -0.416 1.037 -4.348 1.00 55.12 C ATOM 312 NE ARG A 23 -0.627 1.566 -5.707 1.00 40.03 N ATOM 313 CZ ARG A 23 -1.221 2.715 -6.013 1.00 3.43 C ATOM 314 NH1 ARG A 23 -1.844 3.423 -5.085 1.00 23.55 N1+ ATOM 315 NH2 ARG A 23 -1.224 3.132 -7.266 1.00 5.34 N ATOM 0 H ARG A 23 2.983 -0.926 -3.299 1.00 60.13 H new ATOM 0 HA ARG A 23 2.062 -2.008 -5.796 1.00 15.21 H new ATOM 0 HB2 ARG A 23 2.249 0.808 -4.706 1.00 11.20 H new ATOM 0 HB3 ARG A 23 1.406 0.338 -6.168 1.00 11.20 H new ATOM 0 HG2 ARG A 23 -0.148 -1.051 -4.806 1.00 71.21 H new ATOM 0 HG3 ARG A 23 0.679 -0.529 -3.352 1.00 71.21 H new ATOM 0 HD2 ARG A 23 -1.380 0.829 -3.883 1.00 55.12 H new ATOM 0 HD3 ARG A 23 0.077 1.791 -3.735 1.00 55.12 H new ATOM 0 HE ARG A 23 -0.286 0.999 -6.483 1.00 40.03 H new ATOM 0 HH11 ARG A 23 -1.872 3.089 -4.122 1.00 23.55 H new ATOM 0 HH12 ARG A 23 -2.296 4.303 -5.333 1.00 23.55 H new ATOM 0 HH21 ARG A 23 -0.773 2.573 -7.990 1.00 5.34 H new ATOM 0 HH22 ARG A 23 -1.678 4.013 -7.509 1.00 5.34 H new ATOM 329 N GLY A 24 3.535 -0.662 -7.476 1.00 3.30 N ATOM 330 CA GLY A 24 4.585 -0.358 -8.460 1.00 13.43 C ATOM 331 C GLY A 24 5.107 1.064 -8.348 1.00 72.13 C ATOM 332 O GLY A 24 6.060 1.459 -9.029 1.00 54.32 O ATOM 0 H GLY A 24 2.602 -0.746 -7.879 1.00 3.30 H new ATOM 0 HA2 GLY A 24 5.413 -1.055 -8.328 1.00 13.43 H new ATOM 0 HA3 GLY A 24 4.192 -0.517 -9.464 1.00 13.43 H new ATOM 336 N ASN A 25 4.505 1.823 -7.476 1.00 63.34 N ATOM 337 CA ASN A 25 4.917 3.186 -7.234 1.00 52.01 C ATOM 338 C ASN A 25 5.981 3.196 -6.146 1.00 62.24 C ATOM 339 O ASN A 25 6.674 4.186 -5.943 1.00 63.54 O ATOM 340 CB ASN A 25 3.705 4.061 -6.838 1.00 35.43 C ATOM 341 CG ASN A 25 3.091 3.718 -5.480 1.00 44.34 C ATOM 342 OD1 ASN A 25 3.216 2.604 -4.985 1.00 62.33 O ATOM 343 ND2 ASN A 25 2.379 4.651 -4.911 1.00 71.44 N ATOM 0 H ASN A 25 3.713 1.518 -6.910 1.00 63.34 H new ATOM 0 HA ASN A 25 5.337 3.608 -8.147 1.00 52.01 H new ATOM 0 HB2 ASN A 25 4.015 5.106 -6.829 1.00 35.43 H new ATOM 0 HB3 ASN A 25 2.937 3.963 -7.605 1.00 35.43 H new ATOM 0 HD21 ASN A 25 1.906 4.464 -4.027 1.00 71.44 H new ATOM 0 HD22 ASN A 25 2.296 5.568 -5.350 1.00 71.44 H new ATOM 350 N GLY A 26 6.091 2.079 -5.448 1.00 4.02 N ATOM 351 CA GLY A 26 7.113 1.917 -4.449 1.00 0.22 C ATOM 352 C GLY A 26 6.585 2.213 -3.084 1.00 62.02 C ATOM 353 O GLY A 26 7.349 2.407 -2.136 1.00 73.40 O ATOM 0 H GLY A 26 5.478 1.272 -5.561 1.00 4.02 H new ATOM 0 HA2 GLY A 26 7.497 0.897 -4.480 1.00 0.22 H new ATOM 0 HA3 GLY A 26 7.950 2.580 -4.670 1.00 0.22 H new ATOM 357 N TYR A 27 5.290 2.246 -2.985 1.00 70.54 N ATOM 358 CA TYR A 27 4.604 2.548 -1.779 1.00 14.45 C ATOM 359 C TYR A 27 3.642 1.454 -1.402 1.00 20.22 C ATOM 360 O TYR A 27 3.170 0.684 -2.256 1.00 23.42 O ATOM 361 CB TYR A 27 3.850 3.854 -1.933 1.00 40.00 C ATOM 362 CG TYR A 27 4.706 5.089 -1.816 1.00 61.23 C ATOM 363 CD1 TYR A 27 5.066 5.561 -0.573 1.00 60.43 C ATOM 364 CD2 TYR A 27 5.153 5.780 -2.934 1.00 70.13 C ATOM 365 CE1 TYR A 27 5.841 6.678 -0.433 1.00 12.42 C ATOM 366 CE2 TYR A 27 5.936 6.909 -2.799 1.00 71.12 C ATOM 367 CZ TYR A 27 6.274 7.351 -1.538 1.00 61.10 C ATOM 368 OH TYR A 27 7.054 8.467 -1.380 1.00 62.12 O ATOM 0 H TYR A 27 4.668 2.056 -3.771 1.00 70.54 H new ATOM 0 HA TYR A 27 5.345 2.637 -0.985 1.00 14.45 H new ATOM 0 HB2 TYR A 27 3.356 3.861 -2.905 1.00 40.00 H new ATOM 0 HB3 TYR A 27 3.067 3.898 -1.176 1.00 40.00 H new ATOM 0 HD1 TYR A 27 4.729 5.037 0.309 1.00 60.43 H new ATOM 0 HD2 TYR A 27 4.885 5.431 -3.920 1.00 70.13 H new ATOM 0 HE1 TYR A 27 6.111 7.028 0.552 1.00 12.42 H new ATOM 0 HE2 TYR A 27 6.281 7.441 -3.673 1.00 71.12 H new ATOM 0 HH TYR A 27 7.283 8.834 -2.260 1.00 62.12 H new ATOM 378 N CYS A 28 3.378 1.375 -0.136 1.00 4.13 N ATOM 379 CA CYS A 28 2.433 0.447 0.404 1.00 61.01 C ATOM 380 C CYS A 28 1.038 0.968 0.230 1.00 25.12 C ATOM 381 O CYS A 28 0.697 2.027 0.748 1.00 44.22 O ATOM 382 CB CYS A 28 2.720 0.202 1.872 1.00 63.23 C ATOM 383 SG CYS A 28 4.245 -0.718 2.149 1.00 2.42 S ATOM 0 H CYS A 28 3.822 1.966 0.567 1.00 4.13 H new ATOM 0 HA CYS A 28 2.524 -0.497 -0.133 1.00 61.01 H new ATOM 0 HB2 CYS A 28 2.781 1.160 2.389 1.00 63.23 H new ATOM 0 HB3 CYS A 28 1.887 -0.346 2.313 1.00 63.23 H new ATOM 388 N GLY A 29 0.240 0.245 -0.494 1.00 50.34 N ATOM 389 CA GLY A 29 -1.103 0.666 -0.702 1.00 32.53 C ATOM 390 C GLY A 29 -2.010 -0.499 -0.840 1.00 40.52 C ATOM 391 O GLY A 29 -1.544 -1.604 -1.089 1.00 73.25 O ATOM 0 H GLY A 29 0.496 -0.633 -0.946 1.00 50.34 H new ATOM 0 HA2 GLY A 29 -1.427 1.287 0.134 1.00 32.53 H new ATOM 0 HA3 GLY A 29 -1.160 1.284 -1.598 1.00 32.53 H new ATOM 395 N GLU A 30 -3.282 -0.269 -0.639 1.00 31.34 N ATOM 396 CA GLU A 30 -4.292 -1.288 -0.774 1.00 73.03 C ATOM 397 C GLU A 30 -4.340 -1.770 -2.225 1.00 31.23 C ATOM 398 O GLU A 30 -3.939 -1.043 -3.142 1.00 54.24 O ATOM 399 CB GLU A 30 -5.632 -0.730 -0.272 1.00 44.22 C ATOM 400 CG GLU A 30 -6.826 -1.666 -0.278 1.00 65.13 C ATOM 401 CD GLU A 30 -8.030 -1.064 0.432 1.00 73.13 C ATOM 402 OE1 GLU A 30 -8.747 -0.226 -0.162 1.00 10.41 O ATOM 403 OE2 GLU A 30 -8.294 -1.438 1.611 1.00 63.22 O1- ATOM 0 H GLU A 30 -3.651 0.644 -0.373 1.00 31.34 H new ATOM 0 HA GLU A 30 -4.058 -2.160 -0.164 1.00 73.03 H new ATOM 0 HB2 GLU A 30 -5.488 -0.375 0.748 1.00 44.22 H new ATOM 0 HB3 GLU A 30 -5.883 0.140 -0.879 1.00 44.22 H new ATOM 0 HG2 GLU A 30 -7.094 -1.904 -1.307 1.00 65.13 H new ATOM 0 HG3 GLU A 30 -6.553 -2.604 0.205 1.00 65.13 H new ATOM 410 N ALA A 31 -4.808 -2.972 -2.417 1.00 31.25 N ATOM 411 CA ALA A 31 -4.768 -3.615 -3.715 1.00 72.22 C ATOM 412 C ALA A 31 -5.688 -2.928 -4.679 1.00 32.33 C ATOM 413 O ALA A 31 -5.280 -2.525 -5.770 1.00 64.10 O ATOM 414 CB ALA A 31 -5.111 -5.087 -3.603 1.00 42.21 C ATOM 0 H ALA A 31 -5.230 -3.540 -1.682 1.00 31.25 H new ATOM 0 HA ALA A 31 -3.751 -3.534 -4.098 1.00 72.22 H new ATOM 0 HB1 ALA A 31 -5.074 -5.545 -4.591 1.00 42.21 H new ATOM 0 HB2 ALA A 31 -4.393 -5.579 -2.947 1.00 42.21 H new ATOM 0 HB3 ALA A 31 -6.114 -5.197 -3.190 1.00 42.21 H new ATOM 420 N ILE A 32 -6.913 -2.785 -4.287 1.00 0.43 N ATOM 421 CA ILE A 32 -7.866 -2.105 -5.093 1.00 41.11 C ATOM 422 C ILE A 32 -8.417 -0.990 -4.259 1.00 40.23 C ATOM 423 O ILE A 32 -8.684 -1.175 -3.084 1.00 52.41 O ATOM 424 CB ILE A 32 -9.029 -3.026 -5.562 1.00 42.45 C ATOM 425 CG1 ILE A 32 -8.492 -4.318 -6.203 1.00 43.54 C ATOM 426 CG2 ILE A 32 -9.934 -2.280 -6.549 1.00 73.40 C ATOM 427 CD1 ILE A 32 -9.571 -5.285 -6.654 1.00 45.32 C ATOM 0 H ILE A 32 -7.277 -3.136 -3.401 1.00 0.43 H new ATOM 0 HA ILE A 32 -7.376 -1.746 -5.998 1.00 41.11 H new ATOM 0 HB ILE A 32 -9.614 -3.302 -4.685 1.00 42.45 H new ATOM 0 HG12 ILE A 32 -7.874 -4.055 -7.062 1.00 43.54 H new ATOM 0 HG13 ILE A 32 -7.844 -4.823 -5.487 1.00 43.54 H new ATOM 0 HG21 ILE A 32 -10.743 -2.937 -6.869 1.00 73.40 H new ATOM 0 HG22 ILE A 32 -10.352 -1.398 -6.064 1.00 73.40 H new ATOM 0 HG23 ILE A 32 -9.351 -1.974 -7.417 1.00 73.40 H new ATOM 0 HD11 ILE A 32 -9.107 -6.168 -7.094 1.00 45.32 H new ATOM 0 HD12 ILE A 32 -10.175 -5.581 -5.797 1.00 45.32 H new ATOM 0 HD13 ILE A 32 -10.206 -4.801 -7.396 1.00 45.32 H new ATOM 439 N TYR A 33 -8.580 0.137 -4.840 1.00 61.12 N ATOM 440 CA TYR A 33 -9.043 1.277 -4.141 1.00 41.31 C ATOM 441 C TYR A 33 -10.518 1.497 -4.361 1.00 55.43 C ATOM 442 O TYR A 33 -10.936 2.235 -5.263 1.00 53.11 O ATOM 443 CB TYR A 33 -8.243 2.519 -4.514 1.00 74.10 C ATOM 444 CG TYR A 33 -6.832 2.546 -3.979 1.00 12.14 C ATOM 445 CD1 TYR A 33 -5.799 1.890 -4.631 1.00 41.25 C ATOM 446 CD2 TYR A 33 -6.533 3.242 -2.820 1.00 71.20 C ATOM 447 CE1 TYR A 33 -4.515 1.929 -4.143 1.00 3.02 C ATOM 448 CE2 TYR A 33 -5.250 3.290 -2.331 1.00 13.54 C ATOM 449 CZ TYR A 33 -4.243 2.635 -2.993 1.00 21.54 C ATOM 450 OH TYR A 33 -2.955 2.690 -2.512 1.00 4.43 O ATOM 0 H TYR A 33 -8.393 0.298 -5.830 1.00 61.12 H new ATOM 0 HA TYR A 33 -8.891 1.090 -3.078 1.00 41.31 H new ATOM 0 HB2 TYR A 33 -8.206 2.598 -5.601 1.00 74.10 H new ATOM 0 HB3 TYR A 33 -8.772 3.399 -4.148 1.00 74.10 H new ATOM 0 HD1 TYR A 33 -6.007 1.340 -5.537 1.00 41.25 H new ATOM 0 HD2 TYR A 33 -7.322 3.756 -2.291 1.00 71.20 H new ATOM 0 HE1 TYR A 33 -3.723 1.408 -4.660 1.00 3.02 H new ATOM 0 HE2 TYR A 33 -5.035 3.842 -1.428 1.00 13.54 H new ATOM 0 HH TYR A 33 -2.934 3.229 -1.694 1.00 4.43 H new ATOM 460 N ALA A 34 -11.303 0.795 -3.598 1.00 22.11 N ATOM 461 CA ALA A 34 -12.724 0.975 -3.594 1.00 33.34 C ATOM 462 C ALA A 34 -13.214 0.992 -2.161 1.00 32.30 C ATOM 463 O ALA A 34 -13.322 2.056 -1.552 1.00 34.21 O ATOM 464 CB ALA A 34 -13.406 -0.098 -4.413 1.00 35.43 C ATOM 0 H ALA A 34 -10.972 0.075 -2.956 1.00 22.11 H new ATOM 0 HA ALA A 34 -12.976 1.928 -4.059 1.00 33.34 H new ATOM 0 HB1 ALA A 34 -14.484 0.060 -4.394 1.00 35.43 H new ATOM 0 HB2 ALA A 34 -13.050 -0.052 -5.442 1.00 35.43 H new ATOM 0 HB3 ALA A 34 -13.176 -1.077 -3.993 1.00 35.43 H new ATOM 470 N ALA A 35 -13.464 -0.170 -1.613 1.00 71.13 N ATOM 471 CA ALA A 35 -13.827 -0.306 -0.227 1.00 55.51 C ATOM 472 C ALA A 35 -12.562 -0.280 0.608 1.00 43.13 C ATOM 473 O ALA A 35 -11.701 -1.146 0.429 1.00 11.32 O ATOM 474 CB ALA A 35 -14.577 -1.600 0.000 1.00 35.24 C ATOM 0 H ALA A 35 -13.421 -1.054 -2.120 1.00 71.13 H new ATOM 0 HA ALA A 35 -14.481 0.517 0.063 1.00 55.51 H new ATOM 0 HB1 ALA A 35 -14.843 -1.686 1.053 1.00 35.24 H new ATOM 0 HB2 ALA A 35 -15.483 -1.606 -0.605 1.00 35.24 H new ATOM 0 HB3 ALA A 35 -13.945 -2.441 -0.284 1.00 35.24 H new ATOM 480 N PRO A 36 -12.393 0.700 1.491 1.00 41.35 N ATOM 481 CA PRO A 36 -11.209 0.775 2.325 1.00 41.42 C ATOM 482 C PRO A 36 -11.243 -0.287 3.421 1.00 43.22 C ATOM 483 O PRO A 36 -12.188 -0.347 4.227 1.00 73.42 O ATOM 484 CB PRO A 36 -11.268 2.185 2.926 1.00 71.35 C ATOM 485 CG PRO A 36 -12.713 2.568 2.893 1.00 43.14 C ATOM 486 CD PRO A 36 -13.345 1.802 1.760 1.00 64.14 C ATOM 0 HA PRO A 36 -10.291 0.595 1.765 1.00 41.42 H new ATOM 0 HB2 PRO A 36 -10.882 2.195 3.945 1.00 71.35 H new ATOM 0 HB3 PRO A 36 -10.663 2.884 2.349 1.00 71.35 H new ATOM 0 HG2 PRO A 36 -13.198 2.327 3.839 1.00 43.14 H new ATOM 0 HG3 PRO A 36 -12.824 3.642 2.742 1.00 43.14 H new ATOM 0 HD2 PRO A 36 -14.328 1.421 2.037 1.00 64.14 H new ATOM 0 HD3 PRO A 36 -13.483 2.432 0.881 1.00 64.14 H new ATOM 494 N PHE A 37 -10.262 -1.137 3.440 1.00 23.33 N ATOM 495 CA PHE A 37 -10.189 -2.156 4.450 1.00 64.32 C ATOM 496 C PHE A 37 -9.015 -1.852 5.313 1.00 33.12 C ATOM 497 O PHE A 37 -9.136 -1.716 6.533 1.00 24.44 O ATOM 498 CB PHE A 37 -10.059 -3.569 3.833 1.00 12.23 C ATOM 499 CG PHE A 37 -10.092 -4.702 4.839 1.00 1.15 C ATOM 500 CD1 PHE A 37 -8.935 -5.119 5.488 1.00 70.15 C ATOM 501 CD2 PHE A 37 -11.281 -5.345 5.136 1.00 22.14 C ATOM 502 CE1 PHE A 37 -8.969 -6.145 6.408 1.00 3.44 C ATOM 503 CE2 PHE A 37 -11.320 -6.374 6.057 1.00 53.12 C ATOM 504 CZ PHE A 37 -10.163 -6.773 6.694 1.00 61.11 C ATOM 0 H PHE A 37 -9.496 -1.148 2.766 1.00 23.33 H new ATOM 0 HA PHE A 37 -11.109 -2.156 5.034 1.00 64.32 H new ATOM 0 HB2 PHE A 37 -10.867 -3.714 3.116 1.00 12.23 H new ATOM 0 HB3 PHE A 37 -9.124 -3.623 3.275 1.00 12.23 H new ATOM 0 HD1 PHE A 37 -7.996 -4.632 5.268 1.00 70.15 H new ATOM 0 HD2 PHE A 37 -12.191 -5.038 4.641 1.00 22.14 H new ATOM 0 HE1 PHE A 37 -8.062 -6.457 6.904 1.00 3.44 H new ATOM 0 HE2 PHE A 37 -12.256 -6.866 6.278 1.00 53.12 H new ATOM 0 HZ PHE A 37 -10.192 -7.576 7.416 1.00 61.11 H new ATOM 514 N ALA A 38 -7.887 -1.711 4.676 1.00 10.22 N ATOM 515 CA ALA A 38 -6.673 -1.404 5.350 1.00 23.24 C ATOM 516 C ALA A 38 -5.705 -0.796 4.381 1.00 32.22 C ATOM 517 O ALA A 38 -4.966 -1.503 3.699 1.00 24.15 O ATOM 518 CB ALA A 38 -6.084 -2.635 6.004 1.00 63.03 C ATOM 0 H ALA A 38 -7.791 -1.808 3.665 1.00 10.22 H new ATOM 0 HA ALA A 38 -6.882 -0.686 6.143 1.00 23.24 H new ATOM 0 HB1 ALA A 38 -5.157 -2.369 6.511 1.00 63.03 H new ATOM 0 HB2 ALA A 38 -6.792 -3.036 6.729 1.00 63.03 H new ATOM 0 HB3 ALA A 38 -5.878 -3.388 5.243 1.00 63.03 H new ATOM 524 N ARG A 39 -5.797 0.495 4.250 1.00 25.10 N ATOM 525 CA ARG A 39 -4.920 1.250 3.394 1.00 42.01 C ATOM 526 C ARG A 39 -3.745 1.801 4.170 1.00 33.41 C ATOM 527 O ARG A 39 -3.712 1.737 5.404 1.00 5.21 O ATOM 528 CB ARG A 39 -5.684 2.363 2.720 1.00 72.24 C ATOM 529 CG ARG A 39 -6.764 1.843 1.827 1.00 24.12 C ATOM 530 CD ARG A 39 -7.554 2.926 1.180 1.00 75.35 C ATOM 531 NE ARG A 39 -8.561 2.351 0.311 1.00 51.03 N ATOM 532 CZ ARG A 39 -9.493 3.003 -0.342 1.00 23.03 C ATOM 533 NH1 ARG A 39 -9.594 4.323 -0.256 1.00 62.13 N1+ ATOM 534 NH2 ARG A 39 -10.336 2.317 -1.071 1.00 54.44 N ATOM 0 H ARG A 39 -6.490 1.063 4.738 1.00 25.10 H new ATOM 0 HA ARG A 39 -4.528 0.581 2.628 1.00 42.01 H new ATOM 0 HB2 ARG A 39 -6.122 3.012 3.478 1.00 72.24 H new ATOM 0 HB3 ARG A 39 -4.995 2.974 2.137 1.00 72.24 H new ATOM 0 HG2 ARG A 39 -6.319 1.215 1.055 1.00 24.12 H new ATOM 0 HG3 ARG A 39 -7.434 1.209 2.407 1.00 24.12 H new ATOM 0 HD2 ARG A 39 -8.029 3.546 1.941 1.00 75.35 H new ATOM 0 HD3 ARG A 39 -6.894 3.576 0.606 1.00 75.35 H new ATOM 0 HE ARG A 39 -8.543 1.338 0.196 1.00 51.03 H new ATOM 0 HH11 ARG A 39 -8.940 4.848 0.325 1.00 62.13 H new ATOM 0 HH12 ARG A 39 -10.325 4.813 -0.771 1.00 62.13 H new ATOM 0 HH21 ARG A 39 -10.258 1.301 -1.121 1.00 54.44 H new ATOM 0 HH22 ARG A 39 -11.071 2.798 -1.589 1.00 54.44 H new TER 548 ARG A 39