USER MOD reduce.3.24.130724 H: found=0, std=0, add=238, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 237 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+ -150:sc= 1.24 (180deg=0.98) USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=-0.1) USER MOD Single : A 11 SER OG : rot 180:sc= 0 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 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 HIS : no HD1:sc=-0.00235 X(o=-0.0023,f=-0.14) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 14.460 19.611 23.436 1.00 0.00 N ATOM 2 CA ALA A 1 14.281 19.411 21.990 1.00 0.00 C ATOM 3 C ALA A 1 14.942 18.103 21.559 1.00 0.00 C ATOM 4 O ALA A 1 15.898 17.661 22.192 1.00 0.00 O ATOM 5 CB ALA A 1 14.825 20.609 21.212 1.00 0.00 C ATOM 0 H1 ALA A 1 13.655 20.150 23.814 1.00 0.00 H new ATOM 0 H2 ALA A 1 14.512 18.687 23.910 1.00 0.00 H new ATOM 0 H3 ALA A 1 15.340 20.138 23.607 1.00 0.00 H new ATOM 0 HA ALA A 1 13.217 19.337 21.765 1.00 0.00 H new ATOM 0 HB1 ALA A 1 14.684 20.444 20.144 1.00 0.00 H new ATOM 0 HB2 ALA A 1 14.292 21.511 21.513 1.00 0.00 H new ATOM 0 HB3 ALA A 1 15.888 20.728 21.424 1.00 0.00 H new ATOM 13 N PHE A 2 14.443 17.458 20.504 1.00 0.00 N ATOM 14 CA PHE A 2 14.869 16.101 20.117 1.00 0.00 C ATOM 15 C PHE A 2 16.248 16.028 19.442 1.00 0.00 C ATOM 16 O PHE A 2 16.778 17.022 18.940 1.00 0.00 O ATOM 17 CB PHE A 2 13.821 15.455 19.188 1.00 0.00 C ATOM 18 CG PHE A 2 12.358 15.752 19.468 1.00 0.00 C ATOM 19 CD1 PHE A 2 11.845 15.714 20.780 1.00 0.00 C ATOM 20 CD2 PHE A 2 11.503 16.088 18.401 1.00 0.00 C ATOM 21 CE1 PHE A 2 10.497 16.037 21.017 1.00 0.00 C ATOM 22 CE2 PHE A 2 10.153 16.396 18.640 1.00 0.00 C ATOM 23 CZ PHE A 2 9.649 16.374 19.949 1.00 0.00 C ATOM 0 H PHE A 2 13.732 17.856 19.890 1.00 0.00 H new ATOM 0 HA PHE A 2 14.955 15.554 21.056 1.00 0.00 H new ATOM 0 HB2 PHE A 2 14.038 15.768 18.167 1.00 0.00 H new ATOM 0 HB3 PHE A 2 13.958 14.374 19.226 1.00 0.00 H new ATOM 0 HD1 PHE A 2 12.487 15.437 21.603 1.00 0.00 H new ATOM 0 HD2 PHE A 2 11.887 16.109 17.392 1.00 0.00 H new ATOM 0 HE1 PHE A 2 10.112 16.026 22.026 1.00 0.00 H new ATOM 0 HE2 PHE A 2 9.503 16.650 17.816 1.00 0.00 H new ATOM 0 HZ PHE A 2 8.613 16.615 20.135 1.00 0.00 H new ATOM 33 N CYS A 3 16.798 14.816 19.332 1.00 0.00 N ATOM 34 CA CYS A 3 17.967 14.481 18.516 1.00 0.00 C ATOM 35 C CYS A 3 17.598 14.430 17.010 1.00 0.00 C ATOM 36 O CYS A 3 17.701 13.391 16.351 1.00 0.00 O ATOM 37 CB CYS A 3 18.565 13.165 19.044 1.00 0.00 C ATOM 38 SG CYS A 3 20.093 12.564 18.260 1.00 0.00 S ATOM 0 H CYS A 3 16.425 14.008 19.830 1.00 0.00 H new ATOM 0 HA CYS A 3 18.729 15.256 18.599 1.00 0.00 H new ATOM 0 HB2 CYS A 3 18.759 13.287 20.110 1.00 0.00 H new ATOM 0 HB3 CYS A 3 17.808 12.387 18.945 1.00 0.00 H new ATOM 43 N ASN A 4 17.100 15.545 16.468 1.00 0.00 N ATOM 44 CA ASN A 4 16.919 15.717 15.030 1.00 0.00 C ATOM 45 C ASN A 4 18.296 15.920 14.364 1.00 0.00 C ATOM 46 O ASN A 4 19.220 16.424 15.006 1.00 0.00 O ATOM 47 CB ASN A 4 15.999 16.924 14.768 1.00 0.00 C ATOM 48 CG ASN A 4 14.581 16.793 15.297 1.00 0.00 C ATOM 49 OD1 ASN A 4 14.169 17.499 16.205 1.00 0.00 O ATOM 50 ND2 ASN A 4 13.804 15.920 14.714 1.00 0.00 N ATOM 0 H ASN A 4 16.811 16.354 17.018 1.00 0.00 H new ATOM 0 HA ASN A 4 16.452 14.829 14.603 1.00 0.00 H new ATOM 0 HB2 ASN A 4 16.454 17.809 15.213 1.00 0.00 H new ATOM 0 HB3 ASN A 4 15.952 17.096 13.693 1.00 0.00 H new ATOM 0 HD21 ASN A 4 12.835 15.819 15.015 1.00 0.00 H new ATOM 0 HD22 ASN A 4 14.166 15.340 13.958 1.00 0.00 H new ATOM 57 N LEU A 5 18.405 15.634 13.065 1.00 0.00 N ATOM 58 CA LEU A 5 19.587 15.950 12.261 1.00 0.00 C ATOM 59 C LEU A 5 19.202 16.736 11.006 1.00 0.00 C ATOM 60 O LEU A 5 19.383 17.949 11.011 1.00 0.00 O ATOM 61 CB LEU A 5 20.439 14.685 12.050 1.00 0.00 C ATOM 62 CG LEU A 5 21.843 14.891 11.450 1.00 0.00 C ATOM 63 CD1 LEU A 5 21.827 15.101 9.941 1.00 0.00 C ATOM 64 CD2 LEU A 5 22.602 16.056 12.092 1.00 0.00 C ATOM 0 H LEU A 5 17.666 15.171 12.536 1.00 0.00 H new ATOM 0 HA LEU A 5 20.247 16.634 12.794 1.00 0.00 H new ATOM 0 HB2 LEU A 5 20.550 14.184 13.012 1.00 0.00 H new ATOM 0 HB3 LEU A 5 19.887 14.007 11.400 1.00 0.00 H new ATOM 0 HG LEU A 5 22.363 13.959 11.672 1.00 0.00 H new ATOM 0 HD11 LEU A 5 22.847 15.240 9.582 1.00 0.00 H new ATOM 0 HD12 LEU A 5 21.388 14.229 9.457 1.00 0.00 H new ATOM 0 HD13 LEU A 5 21.235 15.985 9.703 1.00 0.00 H new ATOM 0 HD21 LEU A 5 23.583 16.151 11.627 1.00 0.00 H new ATOM 0 HD22 LEU A 5 22.041 16.979 11.947 1.00 0.00 H new ATOM 0 HD23 LEU A 5 22.722 15.868 13.159 1.00 0.00 H new ATOM 76 N ARG A 6 18.565 16.141 9.986 1.00 0.00 N ATOM 77 CA ARG A 6 18.055 16.907 8.829 1.00 0.00 C ATOM 78 C ARG A 6 16.992 17.934 9.217 1.00 0.00 C ATOM 79 O ARG A 6 17.059 19.072 8.752 1.00 0.00 O ATOM 80 CB ARG A 6 17.493 15.967 7.760 1.00 0.00 C ATOM 81 CG ARG A 6 18.609 15.279 6.964 1.00 0.00 C ATOM 82 CD ARG A 6 18.027 14.297 5.939 1.00 0.00 C ATOM 83 NE ARG A 6 17.190 14.981 4.939 1.00 0.00 N ATOM 84 CZ ARG A 6 16.600 14.450 3.891 1.00 0.00 C ATOM 85 NH1 ARG A 6 16.688 13.191 3.587 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 15.884 15.204 3.117 1.00 0.00 N ATOM 0 H ARG A 6 18.389 15.138 9.935 1.00 0.00 H new ATOM 0 HA ARG A 6 18.908 17.454 8.427 1.00 0.00 H new ATOM 0 HB2 ARG A 6 16.865 15.212 8.233 1.00 0.00 H new ATOM 0 HB3 ARG A 6 16.855 16.531 7.079 1.00 0.00 H new ATOM 0 HG2 ARG A 6 19.212 16.029 6.453 1.00 0.00 H new ATOM 0 HG3 ARG A 6 19.273 14.748 7.646 1.00 0.00 H new ATOM 0 HD2 ARG A 6 18.840 13.773 5.436 1.00 0.00 H new ATOM 0 HD3 ARG A 6 17.433 13.543 6.455 1.00 0.00 H new ATOM 0 HE ARG A 6 17.052 15.982 5.075 1.00 0.00 H new ATOM 0 HH11 ARG A 6 17.236 12.562 4.174 1.00 0.00 H new ATOM 0 HH12 ARG A 6 16.209 12.831 2.761 1.00 0.00 H new ATOM 0 HH21 ARG A 6 15.783 16.198 3.324 1.00 0.00 H new ATOM 0 HH22 ARG A 6 15.421 14.804 2.301 1.00 0.00 H new ATOM 100 N ARG A 7 16.053 17.585 10.106 1.00 0.00 N ATOM 101 CA ARG A 7 15.045 18.532 10.623 1.00 0.00 C ATOM 102 C ARG A 7 15.704 19.632 11.466 1.00 0.00 C ATOM 103 O ARG A 7 15.306 20.789 11.347 1.00 0.00 O ATOM 104 CB ARG A 7 13.944 17.783 11.398 1.00 0.00 C ATOM 105 CG ARG A 7 13.023 16.928 10.508 1.00 0.00 C ATOM 106 CD ARG A 7 11.892 16.307 11.344 1.00 0.00 C ATOM 107 NE ARG A 7 11.024 15.413 10.549 1.00 0.00 N ATOM 108 CZ ARG A 7 9.734 15.550 10.292 1.00 0.00 C ATOM 109 NH1 ARG A 7 9.058 16.624 10.594 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 9.070 14.595 9.710 1.00 0.00 N ATOM 0 H ARG A 7 15.967 16.643 10.488 1.00 0.00 H new ATOM 0 HA ARG A 7 14.566 19.026 9.778 1.00 0.00 H new ATOM 0 HB2 ARG A 7 14.412 17.139 12.143 1.00 0.00 H new ATOM 0 HB3 ARG A 7 13.337 18.509 11.940 1.00 0.00 H new ATOM 0 HG2 ARG A 7 12.600 17.544 9.714 1.00 0.00 H new ATOM 0 HG3 ARG A 7 13.602 16.140 10.026 1.00 0.00 H new ATOM 0 HD2 ARG A 7 12.324 15.746 12.173 1.00 0.00 H new ATOM 0 HD3 ARG A 7 11.287 17.103 11.779 1.00 0.00 H new ATOM 0 HE ARG A 7 11.475 14.590 10.150 1.00 0.00 H new ATOM 0 HH11 ARG A 7 9.524 17.408 11.050 1.00 0.00 H new ATOM 0 HH12 ARG A 7 8.064 16.679 10.374 1.00 0.00 H new ATOM 0 HH21 ARG A 7 9.544 13.731 9.448 1.00 0.00 H new ATOM 0 HH22 ARG A 7 8.075 14.710 9.516 1.00 0.00 H new ATOM 124 N CYS A 8 16.756 19.292 12.221 1.00 0.00 N ATOM 125 CA CYS A 8 17.603 20.257 12.937 1.00 0.00 C ATOM 126 C CYS A 8 18.351 21.201 11.974 1.00 0.00 C ATOM 127 O CYS A 8 18.374 22.404 12.202 1.00 0.00 O ATOM 128 CB CYS A 8 18.581 19.528 13.877 1.00 0.00 C ATOM 129 SG CYS A 8 19.639 20.630 14.852 1.00 0.00 S ATOM 0 H CYS A 8 17.048 18.324 12.354 1.00 0.00 H new ATOM 0 HA CYS A 8 16.946 20.882 13.542 1.00 0.00 H new ATOM 0 HB2 CYS A 8 18.010 18.896 14.557 1.00 0.00 H new ATOM 0 HB3 CYS A 8 19.213 18.868 13.283 1.00 0.00 H new ATOM 134 N GLU A 9 18.905 20.701 10.864 1.00 0.00 N ATOM 135 CA GLU A 9 19.574 21.513 9.834 1.00 0.00 C ATOM 136 C GLU A 9 18.645 22.569 9.206 1.00 0.00 C ATOM 137 O GLU A 9 19.122 23.645 8.845 1.00 0.00 O ATOM 138 CB GLU A 9 20.186 20.605 8.746 1.00 0.00 C ATOM 139 CG GLU A 9 21.469 19.906 9.221 1.00 0.00 C ATOM 140 CD GLU A 9 22.026 18.861 8.239 1.00 0.00 C ATOM 141 OE1 GLU A 9 21.282 18.267 7.422 1.00 0.00 O ATOM 142 OE2 GLU A 9 23.253 18.616 8.287 1.00 0.00 O1- ATOM 0 H GLU A 9 18.903 19.704 10.650 1.00 0.00 H new ATOM 0 HA GLU A 9 20.373 22.062 10.333 1.00 0.00 H new ATOM 0 HB2 GLU A 9 19.454 19.853 8.450 1.00 0.00 H new ATOM 0 HB3 GLU A 9 20.407 21.201 7.861 1.00 0.00 H new ATOM 0 HG2 GLU A 9 22.234 20.661 9.401 1.00 0.00 H new ATOM 0 HG3 GLU A 9 21.271 19.419 10.176 1.00 0.00 H new ATOM 149 N LEU A 10 17.332 22.317 9.130 1.00 0.00 N ATOM 150 CA LEU A 10 16.335 23.328 8.743 1.00 0.00 C ATOM 151 C LEU A 10 16.102 24.377 9.840 1.00 0.00 C ATOM 152 O LEU A 10 16.030 25.569 9.541 1.00 0.00 O ATOM 153 CB LEU A 10 14.997 22.663 8.383 1.00 0.00 C ATOM 154 CG LEU A 10 15.048 21.649 7.234 1.00 0.00 C ATOM 155 CD1 LEU A 10 13.652 21.066 7.033 1.00 0.00 C ATOM 156 CD2 LEU A 10 15.505 22.285 5.921 1.00 0.00 C ATOM 0 H LEU A 10 16.928 21.403 9.336 1.00 0.00 H new ATOM 0 HA LEU A 10 16.740 23.841 7.870 1.00 0.00 H new ATOM 0 HB2 LEU A 10 14.611 22.160 9.270 1.00 0.00 H new ATOM 0 HB3 LEU A 10 14.282 23.444 8.123 1.00 0.00 H new ATOM 0 HG LEU A 10 15.769 20.877 7.502 1.00 0.00 H new ATOM 0 HD11 LEU A 10 13.674 20.343 6.218 1.00 0.00 H new ATOM 0 HD12 LEU A 10 13.329 20.571 7.949 1.00 0.00 H new ATOM 0 HD13 LEU A 10 12.955 21.867 6.788 1.00 0.00 H new ATOM 0 HD21 LEU A 10 15.525 21.528 5.137 1.00 0.00 H new ATOM 0 HD22 LEU A 10 14.812 23.079 5.641 1.00 0.00 H new ATOM 0 HD23 LEU A 10 16.504 22.703 6.047 1.00 0.00 H new ATOM 168 N SER A 11 16.018 23.961 11.108 1.00 0.00 N ATOM 169 CA SER A 11 15.902 24.876 12.256 1.00 0.00 C ATOM 170 C SER A 11 17.134 25.788 12.381 1.00 0.00 C ATOM 171 O SER A 11 17.007 26.985 12.643 1.00 0.00 O ATOM 172 CB SER A 11 15.710 24.089 13.565 1.00 0.00 C ATOM 173 OG SER A 11 14.682 23.117 13.441 1.00 0.00 O ATOM 0 H SER A 11 16.028 22.976 11.372 1.00 0.00 H new ATOM 0 HA SER A 11 15.027 25.501 12.080 1.00 0.00 H new ATOM 0 HB2 SER A 11 16.645 23.599 13.837 1.00 0.00 H new ATOM 0 HB3 SER A 11 15.465 24.778 14.373 1.00 0.00 H new ATOM 0 HG SER A 11 14.586 22.633 14.288 1.00 0.00 H new ATOM 179 N CYS A 12 18.327 25.241 12.135 1.00 0.00 N ATOM 180 CA CYS A 12 19.601 25.959 12.111 1.00 0.00 C ATOM 181 C CYS A 12 19.753 26.899 10.894 1.00 0.00 C ATOM 182 O CYS A 12 20.376 27.962 10.995 1.00 0.00 O ATOM 183 CB CYS A 12 20.720 24.910 12.148 1.00 0.00 C ATOM 184 SG CYS A 12 20.784 23.890 13.645 1.00 0.00 S ATOM 0 H CYS A 12 18.435 24.246 11.939 1.00 0.00 H new ATOM 0 HA CYS A 12 19.651 26.617 12.979 1.00 0.00 H new ATOM 0 HB2 CYS A 12 20.607 24.253 11.286 1.00 0.00 H new ATOM 0 HB3 CYS A 12 21.677 25.420 12.036 1.00 0.00 H new ATOM 189 N ARG A 13 19.137 26.567 9.749 1.00 0.00 N ATOM 190 CA ARG A 13 19.146 27.415 8.540 1.00 0.00 C ATOM 191 C ARG A 13 18.589 28.820 8.807 1.00 0.00 C ATOM 192 O ARG A 13 19.035 29.772 8.169 1.00 0.00 O ATOM 193 CB ARG A 13 18.352 26.710 7.430 1.00 0.00 C ATOM 194 CG ARG A 13 18.624 27.274 6.023 1.00 0.00 C ATOM 195 CD ARG A 13 17.679 26.641 4.995 1.00 0.00 C ATOM 196 NE ARG A 13 16.295 27.069 5.254 1.00 0.00 N ATOM 197 CZ ARG A 13 15.173 26.540 4.821 1.00 0.00 C ATOM 198 NH1 ARG A 13 15.118 25.503 4.038 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 14.069 27.095 5.210 1.00 0.00 N ATOM 0 H ARG A 13 18.615 25.699 9.632 1.00 0.00 H new ATOM 0 HA ARG A 13 20.180 27.552 8.225 1.00 0.00 H new ATOM 0 HB2 ARG A 13 18.595 25.648 7.440 1.00 0.00 H new ATOM 0 HB3 ARG A 13 17.287 26.795 7.647 1.00 0.00 H new ATOM 0 HG2 ARG A 13 18.493 28.356 6.028 1.00 0.00 H new ATOM 0 HG3 ARG A 13 19.659 27.080 5.741 1.00 0.00 H new ATOM 0 HD2 ARG A 13 17.976 26.932 3.988 1.00 0.00 H new ATOM 0 HD3 ARG A 13 17.748 25.554 5.046 1.00 0.00 H new ATOM 0 HE ARG A 13 16.193 27.889 5.852 1.00 0.00 H new ATOM 0 HH11 ARG A 13 15.979 25.053 3.726 1.00 0.00 H new ATOM 0 HH12 ARG A 13 14.214 25.139 3.736 1.00 0.00 H new ATOM 0 HH21 ARG A 13 14.096 27.907 5.826 1.00 0.00 H new ATOM 0 HH22 ARG A 13 13.173 26.720 4.900 1.00 0.00 H new ATOM 213 N SER A 14 17.703 28.977 9.797 1.00 0.00 N ATOM 214 CA SER A 14 17.148 30.269 10.234 1.00 0.00 C ATOM 215 C SER A 14 18.178 31.285 10.748 1.00 0.00 C ATOM 216 O SER A 14 17.874 32.476 10.770 1.00 0.00 O ATOM 217 CB SER A 14 16.081 30.044 11.309 1.00 0.00 C ATOM 218 OG SER A 14 15.038 29.234 10.795 1.00 0.00 O ATOM 0 H SER A 14 17.340 28.189 10.333 1.00 0.00 H new ATOM 0 HA SER A 14 16.721 30.710 9.333 1.00 0.00 H new ATOM 0 HB2 SER A 14 16.527 29.566 12.181 1.00 0.00 H new ATOM 0 HB3 SER A 14 15.679 31.002 11.640 1.00 0.00 H new ATOM 0 HG SER A 14 14.361 29.093 11.489 1.00 0.00 H new ATOM 224 N LEU A 15 19.398 30.865 11.112 1.00 0.00 N ATOM 225 CA LEU A 15 20.527 31.758 11.425 1.00 0.00 C ATOM 226 C LEU A 15 21.721 31.571 10.472 1.00 0.00 C ATOM 227 O LEU A 15 22.789 32.138 10.706 1.00 0.00 O ATOM 228 CB LEU A 15 20.911 31.583 12.905 1.00 0.00 C ATOM 229 CG LEU A 15 19.842 32.063 13.897 1.00 0.00 C ATOM 230 CD1 LEU A 15 20.246 31.674 15.323 1.00 0.00 C ATOM 231 CD2 LEU A 15 19.662 33.584 13.860 1.00 0.00 C ATOM 0 H LEU A 15 19.634 29.877 11.199 1.00 0.00 H new ATOM 0 HA LEU A 15 20.210 32.789 11.266 1.00 0.00 H new ATOM 0 HB2 LEU A 15 21.117 30.529 13.093 1.00 0.00 H new ATOM 0 HB3 LEU A 15 21.836 32.127 13.095 1.00 0.00 H new ATOM 0 HG LEU A 15 18.904 31.589 13.607 1.00 0.00 H new ATOM 0 HD11 LEU A 15 19.484 32.017 16.023 1.00 0.00 H new ATOM 0 HD12 LEU A 15 20.341 30.590 15.392 1.00 0.00 H new ATOM 0 HD13 LEU A 15 21.201 32.138 15.570 1.00 0.00 H new ATOM 0 HD21 LEU A 15 18.896 33.877 14.578 1.00 0.00 H new ATOM 0 HD22 LEU A 15 20.604 34.068 14.116 1.00 0.00 H new ATOM 0 HD23 LEU A 15 19.357 33.890 12.859 1.00 0.00 H new ATOM 243 N GLY A 16 21.554 30.799 9.396 1.00 0.00 N ATOM 244 CA GLY A 16 22.624 30.431 8.453 1.00 0.00 C ATOM 245 C GLY A 16 23.536 29.299 8.950 1.00 0.00 C ATOM 246 O GLY A 16 24.663 29.149 8.475 1.00 0.00 O ATOM 0 H GLY A 16 20.649 30.400 9.146 1.00 0.00 H new ATOM 0 HA2 GLY A 16 22.173 30.131 7.507 1.00 0.00 H new ATOM 0 HA3 GLY A 16 23.234 31.312 8.250 1.00 0.00 H new ATOM 250 N LEU A 17 23.074 28.536 9.940 1.00 0.00 N ATOM 251 CA LEU A 17 23.790 27.432 10.584 1.00 0.00 C ATOM 252 C LEU A 17 23.418 26.074 9.947 1.00 0.00 C ATOM 253 O LEU A 17 22.535 25.967 9.088 1.00 0.00 O ATOM 254 CB LEU A 17 23.452 27.435 12.101 1.00 0.00 C ATOM 255 CG LEU A 17 23.597 28.756 12.857 1.00 0.00 C ATOM 256 CD1 LEU A 17 23.088 28.704 14.297 1.00 0.00 C ATOM 257 CD2 LEU A 17 25.038 29.216 12.903 1.00 0.00 C ATOM 0 H LEU A 17 22.144 28.677 10.335 1.00 0.00 H new ATOM 0 HA LEU A 17 24.862 27.571 10.443 1.00 0.00 H new ATOM 0 HB2 LEU A 17 22.423 27.093 12.216 1.00 0.00 H new ATOM 0 HB3 LEU A 17 24.090 26.697 12.588 1.00 0.00 H new ATOM 0 HG LEU A 17 22.980 29.456 12.294 1.00 0.00 H new ATOM 0 HD11 LEU A 17 23.225 29.678 14.767 1.00 0.00 H new ATOM 0 HD12 LEU A 17 22.029 28.446 14.299 1.00 0.00 H new ATOM 0 HD13 LEU A 17 23.646 27.951 14.853 1.00 0.00 H new ATOM 0 HD21 LEU A 17 25.102 30.158 13.448 1.00 0.00 H new ATOM 0 HD22 LEU A 17 25.644 28.463 13.407 1.00 0.00 H new ATOM 0 HD23 LEU A 17 25.407 29.359 11.887 1.00 0.00 H new ATOM 269 N LEU A 18 24.081 25.024 10.427 1.00 0.00 N ATOM 270 CA LEU A 18 23.738 23.608 10.238 1.00 0.00 C ATOM 271 C LEU A 18 23.673 22.943 11.625 1.00 0.00 C ATOM 272 O LEU A 18 24.034 23.569 12.619 1.00 0.00 O ATOM 273 CB LEU A 18 24.735 22.912 9.295 1.00 0.00 C ATOM 274 CG LEU A 18 24.603 23.318 7.817 1.00 0.00 C ATOM 275 CD1 LEU A 18 25.720 22.659 7.007 1.00 0.00 C ATOM 276 CD2 LEU A 18 23.269 22.883 7.199 1.00 0.00 C ATOM 0 H LEU A 18 24.922 25.141 10.992 1.00 0.00 H new ATOM 0 HA LEU A 18 22.765 23.516 9.755 1.00 0.00 H new ATOM 0 HB2 LEU A 18 25.748 23.133 9.631 1.00 0.00 H new ATOM 0 HB3 LEU A 18 24.600 21.833 9.376 1.00 0.00 H new ATOM 0 HG LEU A 18 24.663 24.406 7.786 1.00 0.00 H new ATOM 0 HD11 LEU A 18 25.628 22.946 5.959 1.00 0.00 H new ATOM 0 HD12 LEU A 18 26.687 22.985 7.389 1.00 0.00 H new ATOM 0 HD13 LEU A 18 25.642 21.575 7.095 1.00 0.00 H new ATOM 0 HD21 LEU A 18 23.232 23.196 6.156 1.00 0.00 H new ATOM 0 HD22 LEU A 18 23.178 21.798 7.256 1.00 0.00 H new ATOM 0 HD23 LEU A 18 22.447 23.345 7.746 1.00 0.00 H new ATOM 288 N GLY A 19 23.156 21.716 11.711 1.00 0.00 N ATOM 289 CA GLY A 19 22.877 21.024 12.979 1.00 0.00 C ATOM 290 C GLY A 19 23.695 19.749 13.190 1.00 0.00 C ATOM 291 O GLY A 19 24.002 19.047 12.224 1.00 0.00 O ATOM 0 H GLY A 19 22.914 21.162 10.889 1.00 0.00 H new ATOM 0 HA2 GLY A 19 23.073 21.709 13.804 1.00 0.00 H new ATOM 0 HA3 GLY A 19 21.817 20.773 13.017 1.00 0.00 H new ATOM 295 N LYS A 20 23.998 19.424 14.452 1.00 0.00 N ATOM 296 CA LYS A 20 24.602 18.156 14.907 1.00 0.00 C ATOM 297 C LYS A 20 23.913 17.696 16.200 1.00 0.00 C ATOM 298 O LYS A 20 23.725 18.503 17.115 1.00 0.00 O ATOM 299 CB LYS A 20 26.116 18.347 15.154 1.00 0.00 C ATOM 300 CG LYS A 20 26.986 18.685 13.927 1.00 0.00 C ATOM 301 CD LYS A 20 27.157 17.509 12.953 1.00 0.00 C ATOM 302 CE LYS A 20 28.166 17.865 11.848 1.00 0.00 C ATOM 303 NZ LYS A 20 28.483 16.694 10.995 1.00 0.00 N1+ ATOM 0 H LYS A 20 23.822 20.066 15.225 1.00 0.00 H new ATOM 0 HA LYS A 20 24.467 17.397 14.136 1.00 0.00 H new ATOM 0 HB2 LYS A 20 26.242 19.142 15.889 1.00 0.00 H new ATOM 0 HB3 LYS A 20 26.504 17.433 15.604 1.00 0.00 H new ATOM 0 HG2 LYS A 20 26.539 19.525 13.395 1.00 0.00 H new ATOM 0 HG3 LYS A 20 27.969 19.010 14.267 1.00 0.00 H new ATOM 0 HD2 LYS A 20 27.499 16.627 13.495 1.00 0.00 H new ATOM 0 HD3 LYS A 20 26.195 17.256 12.507 1.00 0.00 H new ATOM 0 HE2 LYS A 20 27.761 18.666 11.230 1.00 0.00 H new ATOM 0 HE3 LYS A 20 29.082 18.244 12.301 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 29.166 16.973 10.262 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 28.893 15.939 11.581 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 27.613 16.348 10.543 1.00 0.00 H new ATOM 317 N CYS A 21 23.541 16.419 16.314 1.00 0.00 N ATOM 318 CA CYS A 21 23.021 15.881 17.576 1.00 0.00 C ATOM 319 C CYS A 21 24.154 15.663 18.599 1.00 0.00 C ATOM 320 O CYS A 21 25.256 15.240 18.232 1.00 0.00 O ATOM 321 CB CYS A 21 22.171 14.625 17.326 1.00 0.00 C ATOM 322 SG CYS A 21 21.528 13.876 18.853 1.00 0.00 S ATOM 0 H CYS A 21 23.589 15.741 15.554 1.00 0.00 H new ATOM 0 HA CYS A 21 22.354 16.618 18.023 1.00 0.00 H new ATOM 0 HB2 CYS A 21 21.335 14.884 16.677 1.00 0.00 H new ATOM 0 HB3 CYS A 21 22.772 13.888 16.793 1.00 0.00 H new ATOM 327 N ILE A 22 23.887 15.930 19.883 1.00 0.00 N ATOM 328 CA ILE A 22 24.821 15.694 21.000 1.00 0.00 C ATOM 329 C ILE A 22 24.587 14.318 21.658 1.00 0.00 C ATOM 330 O ILE A 22 25.541 13.694 22.127 1.00 0.00 O ATOM 331 CB ILE A 22 24.722 16.860 22.013 1.00 0.00 C ATOM 332 CG1 ILE A 22 24.932 18.253 21.368 1.00 0.00 C ATOM 333 CG2 ILE A 22 25.698 16.671 23.189 1.00 0.00 C ATOM 334 CD1 ILE A 22 26.268 18.451 20.637 1.00 0.00 C ATOM 0 H ILE A 22 22.997 16.325 20.185 1.00 0.00 H new ATOM 0 HA ILE A 22 25.839 15.668 20.612 1.00 0.00 H new ATOM 0 HB ILE A 22 23.700 16.832 22.390 1.00 0.00 H new ATOM 0 HG12 ILE A 22 24.122 18.432 20.661 1.00 0.00 H new ATOM 0 HG13 ILE A 22 24.849 19.011 22.147 1.00 0.00 H new ATOM 0 HG21 ILE A 22 25.601 17.508 23.880 1.00 0.00 H new ATOM 0 HG22 ILE A 22 25.465 15.742 23.709 1.00 0.00 H new ATOM 0 HG23 ILE A 22 26.719 16.629 22.811 1.00 0.00 H new ATOM 0 HD11 ILE A 22 26.311 19.459 20.224 1.00 0.00 H new ATOM 0 HD12 ILE A 22 27.091 18.311 21.338 1.00 0.00 H new ATOM 0 HD13 ILE A 22 26.352 17.724 19.829 1.00 0.00 H new ATOM 346 N GLY A 23 23.344 13.821 21.643 1.00 0.00 N ATOM 347 CA GLY A 23 22.956 12.464 22.062 1.00 0.00 C ATOM 348 C GLY A 23 21.461 12.302 22.351 1.00 0.00 C ATOM 349 O GLY A 23 20.846 11.320 21.943 1.00 0.00 O ATOM 0 H GLY A 23 22.547 14.374 21.326 1.00 0.00 H new ATOM 0 HA2 GLY A 23 23.243 11.759 21.282 1.00 0.00 H new ATOM 0 HA3 GLY A 23 23.519 12.197 22.956 1.00 0.00 H new ATOM 353 N GLU A 24 20.845 13.302 22.982 1.00 0.00 N ATOM 354 CA GLU A 24 19.396 13.382 23.246 1.00 0.00 C ATOM 355 C GLU A 24 18.770 14.679 22.693 1.00 0.00 C ATOM 356 O GLU A 24 17.545 14.800 22.632 1.00 0.00 O ATOM 357 CB GLU A 24 19.118 13.252 24.757 1.00 0.00 C ATOM 358 CG GLU A 24 19.695 12.002 25.453 1.00 0.00 C ATOM 359 CD GLU A 24 19.120 10.656 24.985 1.00 0.00 C ATOM 360 OE1 GLU A 24 19.682 9.594 25.358 1.00 0.00 O ATOM 361 OE2 GLU A 24 18.081 10.609 24.280 1.00 0.00 O1- ATOM 0 H GLU A 24 21.354 14.111 23.339 1.00 0.00 H new ATOM 0 HA GLU A 24 18.926 12.550 22.722 1.00 0.00 H new ATOM 0 HB2 GLU A 24 19.516 14.136 25.255 1.00 0.00 H new ATOM 0 HB3 GLU A 24 18.039 13.260 24.908 1.00 0.00 H new ATOM 0 HG2 GLU A 24 20.774 11.989 25.300 1.00 0.00 H new ATOM 0 HG3 GLU A 24 19.526 12.095 26.526 1.00 0.00 H new ATOM 368 N GLU A 25 19.590 15.636 22.254 1.00 0.00 N ATOM 369 CA GLU A 25 19.201 16.964 21.770 1.00 0.00 C ATOM 370 C GLU A 25 20.186 17.468 20.692 1.00 0.00 C ATOM 371 O GLU A 25 21.340 17.030 20.653 1.00 0.00 O ATOM 372 CB GLU A 25 19.121 17.894 22.997 1.00 0.00 C ATOM 373 CG GLU A 25 18.665 19.323 22.689 1.00 0.00 C ATOM 374 CD GLU A 25 18.126 20.024 23.944 1.00 0.00 C ATOM 375 OE1 GLU A 25 17.034 20.633 23.871 1.00 0.00 O ATOM 376 OE2 GLU A 25 18.777 19.984 25.020 1.00 0.00 O1- ATOM 0 H GLU A 25 20.600 15.498 22.225 1.00 0.00 H new ATOM 0 HA GLU A 25 18.228 16.937 21.280 1.00 0.00 H new ATOM 0 HB2 GLU A 25 18.435 17.457 23.723 1.00 0.00 H new ATOM 0 HB3 GLU A 25 20.102 17.934 23.470 1.00 0.00 H new ATOM 0 HG2 GLU A 25 19.501 19.893 22.283 1.00 0.00 H new ATOM 0 HG3 GLU A 25 17.891 19.302 21.922 1.00 0.00 H new ATOM 383 N CYS A 26 19.746 18.355 19.792 1.00 0.00 N ATOM 384 CA CYS A 26 20.587 18.949 18.744 1.00 0.00 C ATOM 385 C CYS A 26 21.141 20.335 19.128 1.00 0.00 C ATOM 386 O CYS A 26 20.511 21.083 19.887 1.00 0.00 O ATOM 387 CB CYS A 26 19.809 18.985 17.419 1.00 0.00 C ATOM 388 SG CYS A 26 20.802 19.375 15.949 1.00 0.00 S ATOM 0 H CYS A 26 18.781 18.686 19.770 1.00 0.00 H new ATOM 0 HA CYS A 26 21.466 18.316 18.621 1.00 0.00 H new ATOM 0 HB2 CYS A 26 19.333 18.016 17.269 1.00 0.00 H new ATOM 0 HB3 CYS A 26 19.011 19.722 17.505 1.00 0.00 H new ATOM 393 N LYS A 27 22.304 20.694 18.566 1.00 0.00 N ATOM 394 CA LYS A 27 22.897 22.041 18.612 1.00 0.00 C ATOM 395 C LYS A 27 23.312 22.486 17.213 1.00 0.00 C ATOM 396 O LYS A 27 23.769 21.678 16.401 1.00 0.00 O ATOM 397 CB LYS A 27 24.093 22.100 19.580 1.00 0.00 C ATOM 398 CG LYS A 27 23.612 22.144 21.032 1.00 0.00 C ATOM 399 CD LYS A 27 24.763 22.226 22.046 1.00 0.00 C ATOM 400 CE LYS A 27 24.300 21.870 23.467 1.00 0.00 C ATOM 401 NZ LYS A 27 23.291 22.816 23.999 1.00 0.00 N1+ ATOM 0 H LYS A 27 22.880 20.031 18.047 1.00 0.00 H new ATOM 0 HA LYS A 27 22.138 22.728 18.987 1.00 0.00 H new ATOM 0 HB2 LYS A 27 24.732 21.230 19.430 1.00 0.00 H new ATOM 0 HB3 LYS A 27 24.698 22.981 19.365 1.00 0.00 H new ATOM 0 HG2 LYS A 27 22.956 23.004 21.165 1.00 0.00 H new ATOM 0 HG3 LYS A 27 23.017 21.255 21.238 1.00 0.00 H new ATOM 0 HD2 LYS A 27 25.562 21.549 21.744 1.00 0.00 H new ATOM 0 HD3 LYS A 27 25.180 23.233 22.041 1.00 0.00 H new ATOM 0 HE2 LYS A 27 23.882 20.863 23.466 1.00 0.00 H new ATOM 0 HE3 LYS A 27 25.163 21.856 24.132 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 23.016 22.526 24.959 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 23.695 23.774 24.028 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 22.453 22.812 23.383 1.00 0.00 H new ATOM 415 N CYS A 28 23.148 23.776 16.942 1.00 0.00 N ATOM 416 CA CYS A 28 23.575 24.393 15.694 1.00 0.00 C ATOM 417 C CYS A 28 25.061 24.802 15.691 1.00 0.00 C ATOM 418 O CYS A 28 25.668 25.021 16.748 1.00 0.00 O ATOM 419 CB CYS A 28 22.670 25.586 15.405 1.00 0.00 C ATOM 420 SG CYS A 28 20.906 25.212 15.192 1.00 0.00 S ATOM 0 H CYS A 28 22.710 24.429 17.591 1.00 0.00 H new ATOM 0 HA CYS A 28 23.483 23.650 14.902 1.00 0.00 H new ATOM 0 HB2 CYS A 28 22.774 26.302 16.221 1.00 0.00 H new ATOM 0 HB3 CYS A 28 23.029 26.079 14.501 1.00 0.00 H new ATOM 425 N VAL A 29 25.622 24.955 14.486 1.00 0.00 N ATOM 426 CA VAL A 29 27.042 25.245 14.209 1.00 0.00 C ATOM 427 C VAL A 29 27.182 26.165 12.976 1.00 0.00 C ATOM 428 O VAL A 29 26.432 26.002 12.009 1.00 0.00 O ATOM 429 CB VAL A 29 27.897 23.970 14.028 1.00 0.00 C ATOM 430 CG1 VAL A 29 28.052 23.197 15.342 1.00 0.00 C ATOM 431 CG2 VAL A 29 27.366 22.999 12.966 1.00 0.00 C ATOM 0 H VAL A 29 25.073 24.877 13.630 1.00 0.00 H new ATOM 0 HA VAL A 29 27.427 25.760 15.089 1.00 0.00 H new ATOM 0 HB VAL A 29 28.861 24.348 13.687 1.00 0.00 H new ATOM 0 HG11 VAL A 29 28.659 22.308 15.172 1.00 0.00 H new ATOM 0 HG12 VAL A 29 28.538 23.832 16.083 1.00 0.00 H new ATOM 0 HG13 VAL A 29 27.069 22.900 15.708 1.00 0.00 H new ATOM 0 HG21 VAL A 29 28.024 22.133 12.903 1.00 0.00 H new ATOM 0 HG22 VAL A 29 26.363 22.673 13.240 1.00 0.00 H new ATOM 0 HG23 VAL A 29 27.333 23.500 11.999 1.00 0.00 H new ATOM 441 N PRO A 30 28.101 27.153 12.988 1.00 0.00 N ATOM 442 CA PRO A 30 28.153 28.233 11.990 1.00 0.00 C ATOM 443 C PRO A 30 29.057 28.003 10.775 1.00 0.00 C ATOM 444 O PRO A 30 28.842 28.636 9.734 1.00 0.00 O ATOM 445 CB PRO A 30 28.655 29.441 12.791 1.00 0.00 C ATOM 446 CG PRO A 30 29.617 28.809 13.799 1.00 0.00 C ATOM 447 CD PRO A 30 28.960 27.474 14.121 1.00 0.00 C ATOM 0 HA PRO A 30 27.168 28.341 11.535 1.00 0.00 H new ATOM 0 HB2 PRO A 30 29.159 30.167 12.153 1.00 0.00 H new ATOM 0 HB3 PRO A 30 27.838 29.965 13.287 1.00 0.00 H new ATOM 0 HG2 PRO A 30 30.613 28.676 13.376 1.00 0.00 H new ATOM 0 HG3 PRO A 30 29.730 29.427 14.690 1.00 0.00 H new ATOM 0 HD2 PRO A 30 29.711 26.698 14.271 1.00 0.00 H new ATOM 0 HD3 PRO A 30 28.380 27.539 15.042 1.00 0.00 H new ATOM 455 N HIS A 31 30.064 27.141 10.934 1.00 0.00 N ATOM 456 CA HIS A 31 31.195 26.918 10.014 1.00 0.00 C ATOM 457 C HIS A 31 31.819 28.225 9.492 1.00 0.00 C ATOM 458 O HIS A 31 32.242 29.080 10.305 1.00 0.00 O ATOM 459 CB HIS A 31 30.782 25.917 8.911 1.00 0.00 C ATOM 460 CG HIS A 31 30.181 24.624 9.412 1.00 0.00 C ATOM 461 ND1 HIS A 31 30.822 23.692 10.238 1.00 0.00 N ATOM 462 CD2 HIS A 31 28.934 24.160 9.102 1.00 0.00 C ATOM 463 CE1 HIS A 31 29.929 22.700 10.414 1.00 0.00 C ATOM 464 NE2 HIS A 31 28.798 22.943 9.735 1.00 0.00 N ATOM 465 OXT HIS A 31 31.959 28.394 8.259 1.00 0.00 O1- ATOM 0 H HIS A 31 30.120 26.541 11.757 1.00 0.00 H new ATOM 0 HA HIS A 31 32.012 26.460 10.571 1.00 0.00 H new ATOM 0 HB2 HIS A 31 30.063 26.403 8.252 1.00 0.00 H new ATOM 0 HB3 HIS A 31 31.659 25.682 8.308 1.00 0.00 H new ATOM 0 HD2 HIS A 31 28.198 24.651 8.482 1.00 0.00 H new ATOM 0 HE1 HIS A 31 30.101 21.824 11.022 1.00 0.00 H new ATOM 0 HE2 HIS A 31 27.981 22.334 9.694 1.00 0.00 H new TER 473 HIS A 31