USER MOD reduce.3.24.130724 H: found=0, std=0, add=231, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 231 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 ALA N :NH3+ 180:sc= 1.21 (180deg=1.21) USER MOD Single : A 4 ASN : amide:sc= 0.705 K(o=0.7,f=-5.9!) USER MOD Single : A 11 SER OG : rot 72:sc= 1.21 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 24.819 19.814 20.977 1.00 0.00 N ATOM 2 CA ALA A 1 23.570 20.431 20.493 1.00 0.00 C ATOM 3 C ALA A 1 23.510 21.919 20.844 1.00 0.00 C ATOM 4 O ALA A 1 23.934 22.325 21.929 1.00 0.00 O ATOM 5 CB ALA A 1 22.332 19.687 21.007 1.00 0.00 C ATOM 0 H1 ALA A 1 24.829 18.805 20.723 1.00 0.00 H new ATOM 0 H2 ALA A 1 25.634 20.289 20.539 1.00 0.00 H new ATOM 0 H3 ALA A 1 24.876 19.911 22.011 1.00 0.00 H new ATOM 0 HA ALA A 1 23.570 20.347 19.406 1.00 0.00 H new ATOM 0 HB1 ALA A 1 21.433 20.172 20.628 1.00 0.00 H new ATOM 0 HB2 ALA A 1 22.359 18.653 20.662 1.00 0.00 H new ATOM 0 HB3 ALA A 1 22.323 19.705 22.097 1.00 0.00 H new ATOM 13 N PHE A 2 22.956 22.742 19.946 1.00 0.00 N ATOM 14 CA PHE A 2 22.813 24.198 20.126 1.00 0.00 C ATOM 15 C PHE A 2 22.030 24.584 21.398 1.00 0.00 C ATOM 16 O PHE A 2 21.095 23.878 21.796 1.00 0.00 O ATOM 17 CB PHE A 2 22.179 24.828 18.875 1.00 0.00 C ATOM 18 CG PHE A 2 22.851 24.487 17.554 1.00 0.00 C ATOM 19 CD1 PHE A 2 22.112 23.882 16.519 1.00 0.00 C ATOM 20 CD2 PHE A 2 24.214 24.783 17.349 1.00 0.00 C ATOM 21 CE1 PHE A 2 22.734 23.556 15.298 1.00 0.00 C ATOM 22 CE2 PHE A 2 24.832 24.455 16.131 1.00 0.00 C ATOM 23 CZ PHE A 2 24.094 23.840 15.104 1.00 0.00 C ATOM 0 H PHE A 2 22.586 22.411 19.055 1.00 0.00 H new ATOM 0 HA PHE A 2 23.818 24.598 20.262 1.00 0.00 H new ATOM 0 HB2 PHE A 2 21.136 24.516 18.822 1.00 0.00 H new ATOM 0 HB3 PHE A 2 22.182 25.911 18.995 1.00 0.00 H new ATOM 0 HD1 PHE A 2 21.063 23.667 16.662 1.00 0.00 H new ATOM 0 HD2 PHE A 2 24.784 25.263 18.130 1.00 0.00 H new ATOM 0 HE1 PHE A 2 22.163 23.087 14.510 1.00 0.00 H new ATOM 0 HE2 PHE A 2 25.879 24.676 15.983 1.00 0.00 H new ATOM 0 HZ PHE A 2 24.573 23.587 14.169 1.00 0.00 H new ATOM 33 N CYS A 3 22.410 25.698 22.034 1.00 0.00 N ATOM 34 CA CYS A 3 21.823 26.156 23.300 1.00 0.00 C ATOM 35 C CYS A 3 20.468 26.873 23.145 1.00 0.00 C ATOM 36 O CYS A 3 20.206 27.565 22.157 1.00 0.00 O ATOM 37 CB CYS A 3 22.832 27.009 24.089 1.00 0.00 C ATOM 38 SG CYS A 3 23.792 28.263 23.189 1.00 0.00 S ATOM 0 H CYS A 3 23.142 26.314 21.681 1.00 0.00 H new ATOM 0 HA CYS A 3 21.599 25.256 23.872 1.00 0.00 H new ATOM 0 HB2 CYS A 3 22.287 27.516 24.885 1.00 0.00 H new ATOM 0 HB3 CYS A 3 23.538 26.330 24.568 1.00 0.00 H new ATOM 43 N ASN A 4 19.604 26.740 24.158 1.00 0.00 N ATOM 44 CA ASN A 4 18.369 27.516 24.297 1.00 0.00 C ATOM 45 C ASN A 4 18.578 28.674 25.289 1.00 0.00 C ATOM 46 O ASN A 4 18.786 28.446 26.482 1.00 0.00 O ATOM 47 CB ASN A 4 17.222 26.585 24.719 1.00 0.00 C ATOM 48 CG ASN A 4 15.931 27.357 24.889 1.00 0.00 C ATOM 49 OD1 ASN A 4 15.555 27.734 25.987 1.00 0.00 O ATOM 50 ND2 ASN A 4 15.238 27.680 23.824 1.00 0.00 N ATOM 0 H ASN A 4 19.748 26.076 24.919 1.00 0.00 H new ATOM 0 HA ASN A 4 18.099 27.961 23.339 1.00 0.00 H new ATOM 0 HB2 ASN A 4 17.087 25.805 23.969 1.00 0.00 H new ATOM 0 HB3 ASN A 4 17.478 26.087 25.654 1.00 0.00 H new ATOM 0 HD21 ASN A 4 14.392 28.242 23.917 1.00 0.00 H new ATOM 0 HD22 ASN A 4 15.545 27.369 22.902 1.00 0.00 H new ATOM 57 N LEU A 5 18.510 29.919 24.807 1.00 0.00 N ATOM 58 CA LEU A 5 18.793 31.110 25.614 1.00 0.00 C ATOM 59 C LEU A 5 17.882 31.222 26.849 1.00 0.00 C ATOM 60 O LEU A 5 18.376 31.480 27.945 1.00 0.00 O ATOM 61 CB LEU A 5 18.728 32.345 24.694 1.00 0.00 C ATOM 62 CG LEU A 5 19.239 33.642 25.354 1.00 0.00 C ATOM 63 CD1 LEU A 5 19.884 34.544 24.301 1.00 0.00 C ATOM 64 CD2 LEU A 5 18.118 34.450 26.006 1.00 0.00 C ATOM 0 H LEU A 5 18.256 30.130 23.842 1.00 0.00 H new ATOM 0 HA LEU A 5 19.797 31.035 26.032 1.00 0.00 H new ATOM 0 HB2 LEU A 5 19.316 32.149 23.797 1.00 0.00 H new ATOM 0 HB3 LEU A 5 17.697 32.494 24.374 1.00 0.00 H new ATOM 0 HG LEU A 5 19.952 33.334 26.119 1.00 0.00 H new ATOM 0 HD11 LEU A 5 20.242 35.458 24.775 1.00 0.00 H new ATOM 0 HD12 LEU A 5 20.722 34.022 23.839 1.00 0.00 H new ATOM 0 HD13 LEU A 5 19.148 34.796 23.537 1.00 0.00 H new ATOM 0 HD21 LEU A 5 18.533 35.352 26.455 1.00 0.00 H new ATOM 0 HD22 LEU A 5 17.382 34.726 25.251 1.00 0.00 H new ATOM 0 HD23 LEU A 5 17.638 33.849 26.778 1.00 0.00 H new ATOM 76 N ARG A 6 16.577 30.949 26.714 1.00 0.00 N ATOM 77 CA ARG A 6 15.632 30.947 27.844 1.00 0.00 C ATOM 78 C ARG A 6 15.989 29.907 28.908 1.00 0.00 C ATOM 79 O ARG A 6 15.959 30.223 30.095 1.00 0.00 O ATOM 80 CB ARG A 6 14.205 30.756 27.306 1.00 0.00 C ATOM 81 CG ARG A 6 13.103 30.613 28.370 1.00 0.00 C ATOM 82 CD ARG A 6 13.080 31.680 29.472 1.00 0.00 C ATOM 83 NE ARG A 6 13.272 33.049 28.975 1.00 0.00 N ATOM 84 CZ ARG A 6 12.354 33.959 28.730 1.00 0.00 C ATOM 85 NH1 ARG A 6 11.085 33.709 28.616 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 12.723 35.191 28.598 1.00 0.00 N ATOM 0 H ARG A 6 16.144 30.723 25.818 1.00 0.00 H new ATOM 0 HA ARG A 6 15.696 31.910 28.350 1.00 0.00 H new ATOM 0 HB2 ARG A 6 13.960 31.606 26.668 1.00 0.00 H new ATOM 0 HB3 ARG A 6 14.191 29.868 26.674 1.00 0.00 H new ATOM 0 HG2 ARG A 6 12.137 30.621 27.865 1.00 0.00 H new ATOM 0 HG3 ARG A 6 13.208 29.636 28.842 1.00 0.00 H new ATOM 0 HD2 ARG A 6 12.127 31.625 29.999 1.00 0.00 H new ATOM 0 HD3 ARG A 6 13.860 31.455 30.199 1.00 0.00 H new ATOM 0 HE ARG A 6 14.237 33.329 28.798 1.00 0.00 H new ATOM 0 HH11 ARG A 6 10.742 32.754 28.718 1.00 0.00 H new ATOM 0 HH12 ARG A 6 10.431 34.468 28.425 1.00 0.00 H new ATOM 0 HH21 ARG A 6 13.708 35.440 28.684 1.00 0.00 H new ATOM 0 HH22 ARG A 6 12.029 35.914 28.408 1.00 0.00 H new ATOM 100 N ARG A 7 16.396 28.694 28.524 1.00 0.00 N ATOM 101 CA ARG A 7 16.842 27.676 29.492 1.00 0.00 C ATOM 102 C ARG A 7 18.047 28.158 30.293 1.00 0.00 C ATOM 103 O ARG A 7 18.099 27.951 31.508 1.00 0.00 O ATOM 104 CB ARG A 7 17.135 26.341 28.783 1.00 0.00 C ATOM 105 CG ARG A 7 17.290 25.158 29.761 1.00 0.00 C ATOM 106 CD ARG A 7 16.114 24.983 30.736 1.00 0.00 C ATOM 107 NE ARG A 7 14.808 25.128 30.070 1.00 0.00 N ATOM 108 CZ ARG A 7 13.654 25.416 30.640 1.00 0.00 C ATOM 109 NH1 ARG A 7 13.487 25.504 31.926 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 12.616 25.670 29.906 1.00 0.00 N ATOM 0 H ARG A 7 16.428 28.389 27.551 1.00 0.00 H new ATOM 0 HA ARG A 7 16.031 27.509 30.201 1.00 0.00 H new ATOM 0 HB2 ARG A 7 16.328 26.123 28.084 1.00 0.00 H new ATOM 0 HB3 ARG A 7 18.048 26.441 28.196 1.00 0.00 H new ATOM 0 HG2 ARG A 7 17.409 24.240 29.186 1.00 0.00 H new ATOM 0 HG3 ARG A 7 18.206 25.295 30.336 1.00 0.00 H new ATOM 0 HD2 ARG A 7 16.174 23.999 31.202 1.00 0.00 H new ATOM 0 HD3 ARG A 7 16.195 25.720 31.535 1.00 0.00 H new ATOM 0 HE ARG A 7 14.795 24.991 29.059 1.00 0.00 H new ATOM 0 HH11 ARG A 7 14.275 25.347 32.555 1.00 0.00 H new ATOM 0 HH12 ARG A 7 12.568 25.731 32.307 1.00 0.00 H new ATOM 0 HH21 ARG A 7 12.692 25.647 28.889 1.00 0.00 H new ATOM 0 HH22 ARG A 7 11.723 25.893 30.345 1.00 0.00 H new ATOM 124 N CYS A 8 18.974 28.865 29.652 1.00 0.00 N ATOM 125 CA CYS A 8 20.101 29.488 30.299 1.00 0.00 C ATOM 126 C CYS A 8 19.689 30.667 31.203 1.00 0.00 C ATOM 127 O CYS A 8 20.202 30.761 32.315 1.00 0.00 O ATOM 128 CB CYS A 8 21.054 29.849 29.168 1.00 0.00 C ATOM 129 SG CYS A 8 21.746 28.378 28.360 1.00 0.00 S ATOM 0 H CYS A 8 18.952 29.018 28.644 1.00 0.00 H new ATOM 0 HA CYS A 8 20.596 28.823 31.007 1.00 0.00 H new ATOM 0 HB2 CYS A 8 20.527 30.453 28.430 1.00 0.00 H new ATOM 0 HB3 CYS A 8 21.866 30.462 29.560 1.00 0.00 H new ATOM 134 N GLU A 9 18.702 31.492 30.832 1.00 0.00 N ATOM 135 CA GLU A 9 18.128 32.516 31.721 1.00 0.00 C ATOM 136 C GLU A 9 17.528 31.924 33.007 1.00 0.00 C ATOM 137 O GLU A 9 17.797 32.440 34.090 1.00 0.00 O ATOM 138 CB GLU A 9 17.046 33.334 30.994 1.00 0.00 C ATOM 139 CG GLU A 9 17.635 34.290 29.958 1.00 0.00 C ATOM 140 CD GLU A 9 16.564 35.143 29.269 1.00 0.00 C ATOM 141 OE1 GLU A 9 16.732 36.380 29.211 1.00 0.00 O ATOM 142 OE2 GLU A 9 15.560 34.602 28.744 1.00 0.00 O1- ATOM 0 H GLU A 9 18.276 31.470 29.905 1.00 0.00 H new ATOM 0 HA GLU A 9 18.958 33.164 32.004 1.00 0.00 H new ATOM 0 HB2 GLU A 9 16.350 32.654 30.503 1.00 0.00 H new ATOM 0 HB3 GLU A 9 16.473 33.904 31.725 1.00 0.00 H new ATOM 0 HG2 GLU A 9 18.359 34.944 30.443 1.00 0.00 H new ATOM 0 HG3 GLU A 9 18.177 33.716 29.206 1.00 0.00 H new ATOM 149 N LEU A 10 16.752 30.839 32.913 1.00 0.00 N ATOM 150 CA LEU A 10 16.141 30.164 34.074 1.00 0.00 C ATOM 151 C LEU A 10 17.177 29.451 34.948 1.00 0.00 C ATOM 152 O LEU A 10 17.032 29.402 36.170 1.00 0.00 O ATOM 153 CB LEU A 10 15.073 29.166 33.592 1.00 0.00 C ATOM 154 CG LEU A 10 13.945 29.855 32.812 1.00 0.00 C ATOM 155 CD1 LEU A 10 13.042 28.829 32.137 1.00 0.00 C ATOM 156 CD2 LEU A 10 13.083 30.756 33.695 1.00 0.00 C ATOM 0 H LEU A 10 16.525 30.397 32.022 1.00 0.00 H new ATOM 0 HA LEU A 10 15.677 30.932 34.693 1.00 0.00 H new ATOM 0 HB2 LEU A 10 15.542 28.412 32.959 1.00 0.00 H new ATOM 0 HB3 LEU A 10 14.652 28.644 34.451 1.00 0.00 H new ATOM 0 HG LEU A 10 14.436 30.475 32.062 1.00 0.00 H new ATOM 0 HD11 LEU A 10 12.251 29.344 31.591 1.00 0.00 H new ATOM 0 HD12 LEU A 10 13.630 28.228 31.443 1.00 0.00 H new ATOM 0 HD13 LEU A 10 12.599 28.181 32.893 1.00 0.00 H new ATOM 0 HD21 LEU A 10 12.302 31.217 33.091 1.00 0.00 H new ATOM 0 HD22 LEU A 10 12.627 30.161 34.486 1.00 0.00 H new ATOM 0 HD23 LEU A 10 13.705 31.533 34.139 1.00 0.00 H new ATOM 168 N SER A 11 18.250 28.975 34.318 1.00 0.00 N ATOM 169 CA SER A 11 19.431 28.434 35.011 1.00 0.00 C ATOM 170 C SER A 11 20.214 29.521 35.768 1.00 0.00 C ATOM 171 O SER A 11 20.591 29.316 36.923 1.00 0.00 O ATOM 172 CB SER A 11 20.350 27.708 34.027 1.00 0.00 C ATOM 173 OG SER A 11 19.635 26.718 33.312 1.00 0.00 O ATOM 0 H SER A 11 18.330 28.951 33.301 1.00 0.00 H new ATOM 0 HA SER A 11 19.065 27.722 35.750 1.00 0.00 H new ATOM 0 HB2 SER A 11 20.784 28.425 33.330 1.00 0.00 H new ATOM 0 HB3 SER A 11 21.178 27.248 34.567 1.00 0.00 H new ATOM 0 HG SER A 11 19.038 27.149 32.665 1.00 0.00 H new ATOM 179 N CYS A 12 20.362 30.720 35.189 1.00 0.00 N ATOM 180 CA CYS A 12 20.915 31.896 35.875 1.00 0.00 C ATOM 181 C CYS A 12 19.951 32.467 36.936 1.00 0.00 C ATOM 182 O CYS A 12 20.394 33.093 37.898 1.00 0.00 O ATOM 183 CB CYS A 12 21.298 32.963 34.837 1.00 0.00 C ATOM 184 SG CYS A 12 22.511 32.429 33.603 1.00 0.00 S ATOM 0 H CYS A 12 20.098 30.903 34.221 1.00 0.00 H new ATOM 0 HA CYS A 12 21.808 31.582 36.415 1.00 0.00 H new ATOM 0 HB2 CYS A 12 20.394 33.286 34.320 1.00 0.00 H new ATOM 0 HB3 CYS A 12 21.694 33.833 35.361 1.00 0.00 H new ATOM 189 N ARG A 13 18.641 32.198 36.844 1.00 0.00 N ATOM 190 CA ARG A 13 17.641 32.584 37.858 1.00 0.00 C ATOM 191 C ARG A 13 17.873 31.877 39.201 1.00 0.00 C ATOM 192 O ARG A 13 17.693 32.499 40.248 1.00 0.00 O ATOM 193 CB ARG A 13 16.231 32.358 37.284 1.00 0.00 C ATOM 194 CG ARG A 13 15.159 33.284 37.886 1.00 0.00 C ATOM 195 CD ARG A 13 13.978 33.477 36.920 1.00 0.00 C ATOM 196 NE ARG A 13 14.405 34.253 35.740 1.00 0.00 N ATOM 197 CZ ARG A 13 13.708 34.606 34.681 1.00 0.00 C ATOM 198 NH1 ARG A 13 12.468 34.262 34.487 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 14.308 35.322 33.779 1.00 0.00 N ATOM 0 H ARG A 13 18.237 31.698 36.052 1.00 0.00 H new ATOM 0 HA ARG A 13 17.748 33.645 38.084 1.00 0.00 H new ATOM 0 HB2 ARG A 13 16.260 32.506 36.204 1.00 0.00 H new ATOM 0 HB3 ARG A 13 15.941 31.322 37.456 1.00 0.00 H new ATOM 0 HG2 ARG A 13 14.798 32.864 38.825 1.00 0.00 H new ATOM 0 HG3 ARG A 13 15.602 34.252 38.120 1.00 0.00 H new ATOM 0 HD2 ARG A 13 13.593 32.507 36.606 1.00 0.00 H new ATOM 0 HD3 ARG A 13 13.164 33.993 37.428 1.00 0.00 H new ATOM 0 HE ARG A 13 15.378 34.559 35.746 1.00 0.00 H new ATOM 0 HH11 ARG A 13 11.984 33.687 35.177 1.00 0.00 H new ATOM 0 HH12 ARG A 13 11.980 34.567 33.645 1.00 0.00 H new ATOM 0 HH21 ARG A 13 15.284 35.590 33.907 1.00 0.00 H new ATOM 0 HH22 ARG A 13 13.803 35.617 32.943 1.00 0.00 H new ATOM 213 N SER A 14 18.418 30.654 39.186 1.00 0.00 N ATOM 214 CA SER A 14 18.917 29.946 40.379 1.00 0.00 C ATOM 215 C SER A 14 20.135 30.624 41.029 1.00 0.00 C ATOM 216 O SER A 14 20.547 30.219 42.115 1.00 0.00 O ATOM 217 CB SER A 14 19.333 28.514 40.023 1.00 0.00 C ATOM 218 OG SER A 14 18.309 27.813 39.348 1.00 0.00 O ATOM 0 H SER A 14 18.528 30.115 38.327 1.00 0.00 H new ATOM 0 HA SER A 14 18.088 29.961 41.087 1.00 0.00 H new ATOM 0 HB2 SER A 14 20.225 28.542 39.398 1.00 0.00 H new ATOM 0 HB3 SER A 14 19.599 27.978 40.934 1.00 0.00 H new ATOM 0 HG SER A 14 18.616 26.906 39.139 1.00 0.00 H new ATOM 224 N LEU A 15 20.728 31.633 40.375 1.00 0.00 N ATOM 225 CA LEU A 15 21.895 32.411 40.813 1.00 0.00 C ATOM 226 C LEU A 15 21.588 33.922 40.974 1.00 0.00 C ATOM 227 O LEU A 15 22.433 34.675 41.456 1.00 0.00 O ATOM 228 CB LEU A 15 23.047 32.196 39.809 1.00 0.00 C ATOM 229 CG LEU A 15 23.311 30.748 39.349 1.00 0.00 C ATOM 230 CD1 LEU A 15 24.418 30.748 38.299 1.00 0.00 C ATOM 231 CD2 LEU A 15 23.723 29.825 40.494 1.00 0.00 C ATOM 0 H LEU A 15 20.383 31.947 39.468 1.00 0.00 H new ATOM 0 HA LEU A 15 22.183 32.053 41.802 1.00 0.00 H new ATOM 0 HB2 LEU A 15 22.844 32.801 38.925 1.00 0.00 H new ATOM 0 HB3 LEU A 15 23.963 32.582 40.256 1.00 0.00 H new ATOM 0 HG LEU A 15 22.375 30.368 38.940 1.00 0.00 H new ATOM 0 HD11 LEU A 15 24.608 29.726 37.971 1.00 0.00 H new ATOM 0 HD12 LEU A 15 24.110 31.352 37.445 1.00 0.00 H new ATOM 0 HD13 LEU A 15 25.328 31.166 38.730 1.00 0.00 H new ATOM 0 HD21 LEU A 15 23.895 28.820 40.108 1.00 0.00 H new ATOM 0 HD22 LEU A 15 24.639 30.199 40.952 1.00 0.00 H new ATOM 0 HD23 LEU A 15 22.930 29.796 41.241 1.00 0.00 H new ATOM 243 N GLY A 16 20.390 34.373 40.579 1.00 0.00 N ATOM 244 CA GLY A 16 19.920 35.756 40.724 1.00 0.00 C ATOM 245 C GLY A 16 20.300 36.719 39.591 1.00 0.00 C ATOM 246 O GLY A 16 20.469 37.913 39.842 1.00 0.00 O ATOM 0 H GLY A 16 19.700 33.766 40.136 1.00 0.00 H new ATOM 0 HA2 GLY A 16 18.834 35.742 40.813 1.00 0.00 H new ATOM 0 HA3 GLY A 16 20.311 36.155 41.660 1.00 0.00 H new ATOM 250 N LEU A 17 20.463 36.240 38.352 1.00 0.00 N ATOM 251 CA LEU A 17 20.767 37.083 37.182 1.00 0.00 C ATOM 252 C LEU A 17 20.251 36.496 35.846 1.00 0.00 C ATOM 253 O LEU A 17 19.605 35.446 35.819 1.00 0.00 O ATOM 254 CB LEU A 17 22.266 37.475 37.189 1.00 0.00 C ATOM 255 CG LEU A 17 23.299 36.437 36.719 1.00 0.00 C ATOM 256 CD1 LEU A 17 24.700 37.054 36.770 1.00 0.00 C ATOM 257 CD2 LEU A 17 23.332 35.175 37.579 1.00 0.00 C ATOM 0 H LEU A 17 20.388 35.248 38.128 1.00 0.00 H new ATOM 0 HA LEU A 17 20.199 38.010 37.268 1.00 0.00 H new ATOM 0 HB2 LEU A 17 22.380 38.361 36.565 1.00 0.00 H new ATOM 0 HB3 LEU A 17 22.528 37.766 38.206 1.00 0.00 H new ATOM 0 HG LEU A 17 23.003 36.155 35.709 1.00 0.00 H new ATOM 0 HD11 LEU A 17 25.433 36.319 36.437 1.00 0.00 H new ATOM 0 HD12 LEU A 17 24.738 37.926 36.117 1.00 0.00 H new ATOM 0 HD13 LEU A 17 24.927 37.356 37.792 1.00 0.00 H new ATOM 0 HD21 LEU A 17 24.083 34.488 37.189 1.00 0.00 H new ATOM 0 HD22 LEU A 17 23.582 35.441 38.606 1.00 0.00 H new ATOM 0 HD23 LEU A 17 22.354 34.694 37.557 1.00 0.00 H new ATOM 269 N LEU A 18 20.484 37.195 34.731 1.00 0.00 N ATOM 270 CA LEU A 18 20.102 36.799 33.364 1.00 0.00 C ATOM 271 C LEU A 18 21.177 35.915 32.702 1.00 0.00 C ATOM 272 O LEU A 18 22.229 35.669 33.286 1.00 0.00 O ATOM 273 CB LEU A 18 19.872 38.083 32.544 1.00 0.00 C ATOM 274 CG LEU A 18 18.645 38.895 32.989 1.00 0.00 C ATOM 275 CD1 LEU A 18 18.761 40.311 32.434 1.00 0.00 C ATOM 276 CD2 LEU A 18 17.339 38.264 32.499 1.00 0.00 C ATOM 0 H LEU A 18 20.966 38.094 34.753 1.00 0.00 H new ATOM 0 HA LEU A 18 19.191 36.202 33.402 1.00 0.00 H new ATOM 0 HB2 LEU A 18 20.758 38.713 32.618 1.00 0.00 H new ATOM 0 HB3 LEU A 18 19.757 37.816 31.494 1.00 0.00 H new ATOM 0 HG LEU A 18 18.621 38.908 34.079 1.00 0.00 H new ATOM 0 HD11 LEU A 18 17.895 40.895 32.744 1.00 0.00 H new ATOM 0 HD12 LEU A 18 19.669 40.778 32.815 1.00 0.00 H new ATOM 0 HD13 LEU A 18 18.802 40.273 31.345 1.00 0.00 H new ATOM 0 HD21 LEU A 18 16.495 38.867 32.834 1.00 0.00 H new ATOM 0 HD22 LEU A 18 17.343 38.219 31.410 1.00 0.00 H new ATOM 0 HD23 LEU A 18 17.248 37.256 32.904 1.00 0.00 H new ATOM 288 N GLY A 19 20.925 35.429 31.480 1.00 0.00 N ATOM 289 CA GLY A 19 21.905 34.652 30.702 1.00 0.00 C ATOM 290 C GLY A 19 21.709 34.642 29.182 1.00 0.00 C ATOM 291 O GLY A 19 20.591 34.792 28.690 1.00 0.00 O ATOM 0 H GLY A 19 20.035 35.562 31.000 1.00 0.00 H new ATOM 0 HA2 GLY A 19 22.900 35.043 30.916 1.00 0.00 H new ATOM 0 HA3 GLY A 19 21.884 33.622 31.057 1.00 0.00 H new ATOM 295 N LYS A 20 22.813 34.496 28.438 1.00 0.00 N ATOM 296 CA LYS A 20 22.910 34.495 26.962 1.00 0.00 C ATOM 297 C LYS A 20 23.504 33.179 26.423 1.00 0.00 C ATOM 298 O LYS A 20 24.097 32.420 27.186 1.00 0.00 O ATOM 299 CB LYS A 20 23.735 35.719 26.504 1.00 0.00 C ATOM 300 CG LYS A 20 23.258 37.075 27.053 1.00 0.00 C ATOM 301 CD LYS A 20 21.824 37.456 26.652 1.00 0.00 C ATOM 302 CE LYS A 20 21.420 38.700 27.446 1.00 0.00 C ATOM 303 NZ LYS A 20 20.012 39.095 27.216 1.00 0.00 N1+ ATOM 0 H LYS A 20 23.726 34.366 28.875 1.00 0.00 H new ATOM 0 HA LYS A 20 21.904 34.567 26.548 1.00 0.00 H new ATOM 0 HB2 LYS A 20 24.773 35.569 26.802 1.00 0.00 H new ATOM 0 HB3 LYS A 20 23.719 35.760 25.415 1.00 0.00 H new ATOM 0 HG2 LYS A 20 23.325 37.056 28.141 1.00 0.00 H new ATOM 0 HG3 LYS A 20 23.938 37.853 26.705 1.00 0.00 H new ATOM 0 HD2 LYS A 20 21.768 37.654 25.582 1.00 0.00 H new ATOM 0 HD3 LYS A 20 21.140 36.633 26.860 1.00 0.00 H new ATOM 0 HE2 LYS A 20 21.571 38.512 28.509 1.00 0.00 H new ATOM 0 HE3 LYS A 20 22.074 39.528 27.173 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 19.793 39.942 27.778 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 19.870 39.303 26.207 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 19.382 38.318 27.501 1.00 0.00 H new ATOM 317 N CYS A 21 23.364 32.921 25.118 1.00 0.00 N ATOM 318 CA CYS A 21 23.732 31.662 24.437 1.00 0.00 C ATOM 319 C CYS A 21 24.732 31.889 23.281 1.00 0.00 C ATOM 320 O CYS A 21 24.526 32.744 22.413 1.00 0.00 O ATOM 321 CB CYS A 21 22.436 30.960 23.986 1.00 0.00 C ATOM 322 SG CYS A 21 22.523 29.752 22.626 1.00 0.00 S ATOM 0 H CYS A 21 22.975 33.610 24.474 1.00 0.00 H new ATOM 0 HA CYS A 21 24.262 31.011 25.132 1.00 0.00 H new ATOM 0 HB2 CYS A 21 22.017 30.451 24.854 1.00 0.00 H new ATOM 0 HB3 CYS A 21 21.725 31.734 23.696 1.00 0.00 H new ATOM 327 N ILE A 22 25.815 31.108 23.279 1.00 0.00 N ATOM 328 CA ILE A 22 26.969 31.187 22.371 1.00 0.00 C ATOM 329 C ILE A 22 27.187 29.795 21.757 1.00 0.00 C ATOM 330 O ILE A 22 27.800 28.907 22.364 1.00 0.00 O ATOM 331 CB ILE A 22 28.214 31.722 23.125 1.00 0.00 C ATOM 332 CG1 ILE A 22 27.954 33.154 23.656 1.00 0.00 C ATOM 333 CG2 ILE A 22 29.462 31.714 22.219 1.00 0.00 C ATOM 334 CD1 ILE A 22 29.051 33.682 24.585 1.00 0.00 C ATOM 0 H ILE A 22 25.919 30.352 23.956 1.00 0.00 H new ATOM 0 HA ILE A 22 26.785 31.893 21.561 1.00 0.00 H new ATOM 0 HB ILE A 22 28.401 31.059 23.970 1.00 0.00 H new ATOM 0 HG12 ILE A 22 27.852 33.832 22.809 1.00 0.00 H new ATOM 0 HG13 ILE A 22 27.004 33.166 24.189 1.00 0.00 H new ATOM 0 HG21 ILE A 22 30.318 32.095 22.776 1.00 0.00 H new ATOM 0 HG22 ILE A 22 29.667 30.695 21.890 1.00 0.00 H new ATOM 0 HG23 ILE A 22 29.284 32.347 21.349 1.00 0.00 H new ATOM 0 HD11 ILE A 22 28.796 34.689 24.914 1.00 0.00 H new ATOM 0 HD12 ILE A 22 29.139 33.028 25.453 1.00 0.00 H new ATOM 0 HD13 ILE A 22 30.001 33.705 24.050 1.00 0.00 H new ATOM 346 N GLY A 23 26.628 29.586 20.563 1.00 0.00 N ATOM 347 CA GLY A 23 26.664 28.317 19.826 1.00 0.00 C ATOM 348 C GLY A 23 25.931 27.173 20.537 1.00 0.00 C ATOM 349 O GLY A 23 24.748 26.924 20.285 1.00 0.00 O ATOM 0 H GLY A 23 26.121 30.318 20.065 1.00 0.00 H new ATOM 0 HA2 GLY A 23 26.220 28.465 18.842 1.00 0.00 H new ATOM 0 HA3 GLY A 23 27.703 28.028 19.667 1.00 0.00 H new ATOM 353 N GLU A 24 26.637 26.486 21.437 1.00 0.00 N ATOM 354 CA GLU A 24 26.171 25.322 22.202 1.00 0.00 C ATOM 355 C GLU A 24 26.326 25.462 23.733 1.00 0.00 C ATOM 356 O GLU A 24 25.947 24.542 24.461 1.00 0.00 O ATOM 357 CB GLU A 24 26.909 24.064 21.719 1.00 0.00 C ATOM 358 CG GLU A 24 26.754 23.732 20.230 1.00 0.00 C ATOM 359 CD GLU A 24 27.313 22.337 19.954 1.00 0.00 C ATOM 360 OE1 GLU A 24 26.557 21.433 19.525 1.00 0.00 O ATOM 361 OE2 GLU A 24 28.525 22.125 20.182 1.00 0.00 O1- ATOM 0 H GLU A 24 27.599 26.737 21.666 1.00 0.00 H new ATOM 0 HA GLU A 24 25.100 25.245 22.016 1.00 0.00 H new ATOM 0 HB2 GLU A 24 27.970 24.182 21.937 1.00 0.00 H new ATOM 0 HB3 GLU A 24 26.556 23.212 22.301 1.00 0.00 H new ATOM 0 HG2 GLU A 24 25.703 23.776 19.945 1.00 0.00 H new ATOM 0 HG3 GLU A 24 27.280 24.471 19.626 1.00 0.00 H new ATOM 368 N GLU A 25 26.848 26.583 24.238 1.00 0.00 N ATOM 369 CA GLU A 25 27.079 26.876 25.666 1.00 0.00 C ATOM 370 C GLU A 25 26.548 28.272 26.036 1.00 0.00 C ATOM 371 O GLU A 25 26.162 29.050 25.164 1.00 0.00 O ATOM 372 CB GLU A 25 28.583 26.777 25.996 1.00 0.00 C ATOM 373 CG GLU A 25 29.194 25.372 25.882 1.00 0.00 C ATOM 374 CD GLU A 25 28.644 24.317 26.853 1.00 0.00 C ATOM 375 OE1 GLU A 25 27.998 24.648 27.878 1.00 0.00 O ATOM 376 OE2 GLU A 25 28.857 23.113 26.572 1.00 0.00 O1- ATOM 0 H GLU A 25 27.138 27.354 23.636 1.00 0.00 H new ATOM 0 HA GLU A 25 26.536 26.137 26.255 1.00 0.00 H new ATOM 0 HB2 GLU A 25 29.128 27.446 25.330 1.00 0.00 H new ATOM 0 HB3 GLU A 25 28.739 27.141 27.012 1.00 0.00 H new ATOM 0 HG2 GLU A 25 29.043 25.013 24.864 1.00 0.00 H new ATOM 0 HG3 GLU A 25 30.270 25.452 26.035 1.00 0.00 H new ATOM 383 N CYS A 26 26.523 28.618 27.324 1.00 0.00 N ATOM 384 CA CYS A 26 25.896 29.841 27.827 1.00 0.00 C ATOM 385 C CYS A 26 26.771 30.633 28.813 1.00 0.00 C ATOM 386 O CYS A 26 27.806 30.166 29.296 1.00 0.00 O ATOM 387 CB CYS A 26 24.537 29.474 28.433 1.00 0.00 C ATOM 388 SG CYS A 26 23.254 29.090 27.213 1.00 0.00 S ATOM 0 H CYS A 26 26.944 28.048 28.058 1.00 0.00 H new ATOM 0 HA CYS A 26 25.762 30.521 26.986 1.00 0.00 H new ATOM 0 HB2 CYS A 26 24.666 28.614 29.090 1.00 0.00 H new ATOM 0 HB3 CYS A 26 24.194 30.301 29.055 1.00 0.00 H new ATOM 393 N ALA A 27 26.351 31.866 29.096 1.00 0.00 N ATOM 394 CA ALA A 27 27.000 32.780 30.034 1.00 0.00 C ATOM 395 C ALA A 27 25.954 33.629 30.776 1.00 0.00 C ATOM 396 O ALA A 27 25.125 34.290 30.146 1.00 0.00 O ATOM 397 CB ALA A 27 27.992 33.656 29.258 1.00 0.00 C ATOM 0 H ALA A 27 25.520 32.269 28.663 1.00 0.00 H new ATOM 0 HA ALA A 27 27.543 32.214 30.791 1.00 0.00 H new ATOM 0 HB1 ALA A 27 28.485 34.344 29.945 1.00 0.00 H new ATOM 0 HB2 ALA A 27 28.740 33.023 28.780 1.00 0.00 H new ATOM 0 HB3 ALA A 27 27.457 34.224 28.497 1.00 0.00 H new ATOM 403 N CYS A 28 25.984 33.625 32.112 1.00 0.00 N ATOM 404 CA CYS A 28 25.169 34.511 32.939 1.00 0.00 C ATOM 405 C CYS A 28 25.705 35.954 32.927 1.00 0.00 C ATOM 406 O CYS A 28 26.921 36.181 32.904 1.00 0.00 O ATOM 407 CB CYS A 28 25.038 33.970 34.370 1.00 0.00 C ATOM 408 SG CYS A 28 24.316 32.314 34.546 1.00 0.00 S ATOM 0 H CYS A 28 26.582 32.999 32.652 1.00 0.00 H new ATOM 0 HA CYS A 28 24.170 34.537 32.503 1.00 0.00 H new ATOM 0 HB2 CYS A 28 26.029 33.960 34.823 1.00 0.00 H new ATOM 0 HB3 CYS A 28 24.432 34.670 34.945 1.00 0.00 H new ATOM 413 N VAL A 29 24.780 36.917 32.955 1.00 0.00 N ATOM 414 CA VAL A 29 24.999 38.372 32.805 1.00 0.00 C ATOM 415 C VAL A 29 24.066 39.176 33.737 1.00 0.00 C ATOM 416 O VAL A 29 22.979 38.696 34.072 1.00 0.00 O ATOM 417 CB VAL A 29 24.819 38.827 31.334 1.00 0.00 C ATOM 418 CG1 VAL A 29 25.794 38.123 30.385 1.00 0.00 C ATOM 419 CG2 VAL A 29 23.395 38.638 30.794 1.00 0.00 C ATOM 0 H VAL A 29 23.794 36.695 33.091 1.00 0.00 H new ATOM 0 HA VAL A 29 26.030 38.574 33.095 1.00 0.00 H new ATOM 0 HB VAL A 29 25.033 39.895 31.361 1.00 0.00 H new ATOM 0 HG11 VAL A 29 25.629 38.475 29.367 1.00 0.00 H new ATOM 0 HG12 VAL A 29 26.818 38.346 30.684 1.00 0.00 H new ATOM 0 HG13 VAL A 29 25.630 37.046 30.428 1.00 0.00 H new ATOM 0 HG21 VAL A 29 23.350 38.979 29.760 1.00 0.00 H new ATOM 0 HG22 VAL A 29 23.125 37.583 30.840 1.00 0.00 H new ATOM 0 HG23 VAL A 29 22.697 39.217 31.398 1.00 0.00 H new ATOM 429 N PRO A 30 24.468 40.372 34.210 1.00 0.00 N ATOM 430 CA PRO A 30 23.671 41.186 35.137 1.00 0.00 C ATOM 431 C PRO A 30 22.462 41.870 34.475 1.00 0.00 C ATOM 432 O PRO A 30 22.378 41.966 33.248 1.00 0.00 O ATOM 433 CB PRO A 30 24.656 42.232 35.674 1.00 0.00 C ATOM 434 CG PRO A 30 25.576 42.462 34.479 1.00 0.00 C ATOM 435 CD PRO A 30 25.726 41.051 33.913 1.00 0.00 C ATOM 0 HA PRO A 30 23.234 40.560 35.915 1.00 0.00 H new ATOM 0 HB2 PRO A 30 24.150 43.148 35.979 1.00 0.00 H new ATOM 0 HB3 PRO A 30 25.203 41.866 36.543 1.00 0.00 H new ATOM 0 HG2 PRO A 30 25.138 43.148 33.754 1.00 0.00 H new ATOM 0 HG3 PRO A 30 26.535 42.885 34.779 1.00 0.00 H new ATOM 0 HD2 PRO A 30 25.913 41.077 32.839 1.00 0.00 H new ATOM 0 HD3 PRO A 30 26.569 40.533 34.371 1.00 0.00 H new ATOM 443 N TYR A 31 21.549 42.389 35.306 1.00 0.00 N ATOM 444 CA TYR A 31 20.465 43.297 34.891 1.00 0.00 C ATOM 445 C TYR A 31 21.002 44.725 34.717 1.00 0.00 C ATOM 446 O TYR A 31 20.723 45.338 33.670 1.00 0.00 O ATOM 447 CB TYR A 31 19.313 43.264 35.907 1.00 0.00 C ATOM 448 CG TYR A 31 18.470 41.994 35.952 1.00 0.00 C ATOM 449 CD1 TYR A 31 17.258 41.939 35.237 1.00 0.00 C ATOM 450 CD2 TYR A 31 18.829 40.918 36.785 1.00 0.00 C ATOM 451 CE1 TYR A 31 16.407 40.824 35.357 1.00 0.00 C ATOM 452 CE2 TYR A 31 17.969 39.806 36.922 1.00 0.00 C ATOM 453 CZ TYR A 31 16.757 39.753 36.206 1.00 0.00 C ATOM 454 OH TYR A 31 15.917 38.697 36.370 1.00 0.00 O ATOM 455 OXT TYR A 31 21.704 45.233 35.629 1.00 0.00 O1- ATOM 0 H TYR A 31 21.541 42.187 36.306 1.00 0.00 H new ATOM 0 HA TYR A 31 20.077 42.958 33.930 1.00 0.00 H new ATOM 0 HB2 TYR A 31 19.731 43.429 36.900 1.00 0.00 H new ATOM 0 HB3 TYR A 31 18.651 44.104 35.697 1.00 0.00 H new ATOM 0 HD1 TYR A 31 16.979 42.759 34.591 1.00 0.00 H new ATOM 0 HD2 TYR A 31 19.766 40.943 37.322 1.00 0.00 H new ATOM 0 HE1 TYR A 31 15.484 40.788 34.798 1.00 0.00 H new ATOM 0 HE2 TYR A 31 18.242 38.993 37.578 1.00 0.00 H new ATOM 0 HH TYR A 31 16.319 38.052 36.989 1.00 0.00 H new TER 465 TYR A 31