USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 230 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 Set 1.1: A 26 ASN : amide:sc= -0.39 K(o=-1.1,f=-5.5!) USER MOD Set 1.2: A 46 TYR OH : rot 0:sc= -0.693 USER MOD Single : A 19 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.115) USER MOD Single : A 35 HIS : no HE2:sc= -3.24! K(o=-3.2!,f=-1.2) USER MOD Single : A 39 GLN : amide:sc= -2.22! X(o=-2.2!,f=-2.3) USER MOD Single : A 42 TYR OH : rot 109:sc= 0.0878 USER MOD ----------------------------------------------------------------- ATOM 37 N PRO A 18 -0.129 -3.208 4.276 1.00 0.00 N ATOM 38 CA PRO A 18 0.076 -1.770 4.488 1.00 0.00 C ATOM 39 C PRO A 18 1.529 -1.351 4.259 1.00 0.00 C ATOM 40 O PRO A 18 2.349 -1.373 5.180 1.00 0.00 O ATOM 41 CB PRO A 18 -0.329 -1.563 5.951 1.00 0.00 C ATOM 42 CG PRO A 18 -0.124 -2.890 6.594 1.00 0.00 C ATOM 43 CD PRO A 18 -0.428 -3.914 5.538 1.00 0.00 C ATOM 0 HA PRO A 18 -0.502 -1.166 3.789 1.00 0.00 H new ATOM 0 HB2 PRO A 18 0.282 -0.795 6.426 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -1.367 -1.240 6.032 1.00 0.00 H new ATOM 0 HG2 PRO A 18 0.899 -2.994 6.955 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -0.780 -3.012 7.456 1.00 0.00 H new ATOM 0 HD2 PRO A 18 0.188 -4.806 5.655 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -1.468 -4.237 5.580 1.00 0.00 H new ATOM 51 N LYS A 19 1.839 -0.974 3.018 1.00 0.00 N ATOM 52 CA LYS A 19 3.190 -0.551 2.651 1.00 0.00 C ATOM 53 C LYS A 19 3.156 0.555 1.589 1.00 0.00 C ATOM 54 O LYS A 19 4.071 0.670 0.768 1.00 0.00 O ATOM 55 CB LYS A 19 3.997 -1.753 2.144 1.00 0.00 C ATOM 56 CG LYS A 19 3.398 -2.421 0.913 1.00 0.00 C ATOM 57 CD LYS A 19 4.170 -3.671 0.519 1.00 0.00 C ATOM 58 CE LYS A 19 5.614 -3.355 0.160 1.00 0.00 C ATOM 59 NZ LYS A 19 6.385 -4.584 -0.177 1.00 0.00 N ATOM 0 H LYS A 19 1.170 -0.953 2.248 1.00 0.00 H new ATOM 0 HA LYS A 19 3.673 -0.146 3.540 1.00 0.00 H new ATOM 0 HB2 LYS A 19 5.011 -1.426 1.911 1.00 0.00 H new ATOM 0 HB3 LYS A 19 4.075 -2.490 2.944 1.00 0.00 H new ATOM 0 HG2 LYS A 19 2.358 -2.683 1.111 1.00 0.00 H new ATOM 0 HG3 LYS A 19 3.397 -1.717 0.081 1.00 0.00 H new ATOM 0 HD2 LYS A 19 4.148 -4.386 1.342 1.00 0.00 H new ATOM 0 HD3 LYS A 19 3.681 -4.148 -0.330 1.00 0.00 H new ATOM 0 HE2 LYS A 19 5.636 -2.669 -0.687 1.00 0.00 H new ATOM 0 HE3 LYS A 19 6.092 -2.844 0.996 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 7.300 -4.317 -0.592 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 6.546 -5.140 0.687 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 5.848 -5.154 -0.861 1.00 0.00 H new ATOM 73 N ARG A 20 2.098 1.368 1.612 1.00 0.00 N ATOM 74 CA ARG A 20 1.947 2.460 0.655 1.00 0.00 C ATOM 75 C ARG A 20 2.498 3.771 1.212 1.00 0.00 C ATOM 76 O ARG A 20 1.761 4.745 1.387 1.00 0.00 O ATOM 77 CB ARG A 20 0.475 2.621 0.255 1.00 0.00 C ATOM 78 CG ARG A 20 0.027 1.659 -0.836 1.00 0.00 C ATOM 79 CD ARG A 20 0.161 0.204 -0.408 1.00 0.00 C ATOM 80 NE ARG A 20 -0.143 -0.718 -1.503 1.00 0.00 N ATOM 81 CZ ARG A 20 -1.347 -0.845 -2.072 1.00 0.00 C ATOM 82 NH1 ARG A 20 -2.394 -0.169 -1.605 1.00 0.00 N ATOM 83 NH2 ARG A 20 -1.505 -1.667 -3.103 1.00 0.00 N ATOM 0 H ARG A 20 1.335 1.289 2.284 1.00 0.00 H new ATOM 0 HA ARG A 20 2.526 2.208 -0.233 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -0.150 2.473 1.136 1.00 0.00 H new ATOM 0 HB3 ARG A 20 0.310 3.643 -0.085 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -1.011 1.865 -1.097 1.00 0.00 H new ATOM 0 HG3 ARG A 20 0.621 1.828 -1.734 1.00 0.00 H new ATOM 0 HD2 ARG A 20 1.175 0.022 -0.052 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -0.510 0.008 0.428 1.00 0.00 H new ATOM 0 HE ARG A 20 0.614 -1.303 -1.856 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -2.283 0.454 -0.805 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -3.307 -0.274 -2.047 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -0.710 -2.198 -3.458 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -2.421 -1.767 -3.540 1.00 0.00 H new ATOM 114 N VAL A 22 5.004 5.568 -0.307 1.00 0.00 N ATOM 115 CA VAL A 22 5.156 6.436 -1.471 1.00 0.00 C ATOM 116 C VAL A 22 3.826 6.573 -2.209 1.00 0.00 C ATOM 117 O VAL A 22 3.480 7.655 -2.687 1.00 0.00 O ATOM 118 CB VAL A 22 6.217 5.889 -2.450 1.00 0.00 C ATOM 119 CG1 VAL A 22 6.411 6.838 -3.624 1.00 0.00 C ATOM 120 CG2 VAL A 22 7.535 5.643 -1.730 1.00 0.00 C ATOM 0 HA VAL A 22 5.482 7.411 -1.108 1.00 0.00 H new ATOM 0 HB VAL A 22 5.860 4.937 -2.842 1.00 0.00 H new ATOM 0 HG11 VAL A 22 7.163 6.431 -4.300 1.00 0.00 H new ATOM 0 HG12 VAL A 22 5.468 6.954 -4.158 1.00 0.00 H new ATOM 0 HG13 VAL A 22 6.741 7.809 -3.256 1.00 0.00 H new ATOM 0 HG21 VAL A 22 8.270 5.258 -2.437 1.00 0.00 H new ATOM 0 HG22 VAL A 22 7.897 6.579 -1.304 1.00 0.00 H new ATOM 0 HG23 VAL A 22 7.384 4.916 -0.932 1.00 0.00 H new ATOM 130 N CYS A 23 3.087 5.463 -2.294 1.00 0.00 N ATOM 131 CA CYS A 23 1.791 5.438 -2.968 1.00 0.00 C ATOM 132 C CYS A 23 0.846 6.495 -2.398 1.00 0.00 C ATOM 133 O CYS A 23 0.142 7.167 -3.149 1.00 0.00 O ATOM 134 CB CYS A 23 1.162 4.050 -2.846 1.00 0.00 C ATOM 135 SG CYS A 23 -0.449 3.887 -3.675 1.00 0.00 S ATOM 0 H CYS A 23 3.369 4.565 -1.901 1.00 0.00 H new ATOM 0 HA CYS A 23 1.955 5.667 -4.021 1.00 0.00 H new ATOM 0 HB2 CYS A 23 1.849 3.314 -3.263 1.00 0.00 H new ATOM 0 HB3 CYS A 23 1.041 3.810 -1.790 1.00 0.00 H new ATOM 157 N LEU A 25 1.384 9.367 -1.376 1.00 0.00 N ATOM 158 CA LEU A 25 1.678 10.662 -1.986 1.00 0.00 C ATOM 159 C LEU A 25 0.941 10.823 -3.318 1.00 0.00 C ATOM 160 O LEU A 25 0.201 11.789 -3.507 1.00 0.00 O ATOM 161 CB LEU A 25 3.193 10.819 -2.189 1.00 0.00 C ATOM 162 CG LEU A 25 3.667 12.193 -2.684 1.00 0.00 C ATOM 163 CD1 LEU A 25 3.212 12.446 -4.114 1.00 0.00 C ATOM 164 CD2 LEU A 25 3.166 13.294 -1.760 1.00 0.00 C ATOM 0 HA LEU A 25 1.328 11.444 -1.312 1.00 0.00 H new ATOM 0 HB2 LEU A 25 3.690 10.604 -1.243 1.00 0.00 H new ATOM 0 HB3 LEU A 25 3.524 10.064 -2.902 1.00 0.00 H new ATOM 0 HG LEU A 25 4.757 12.199 -2.672 1.00 0.00 H new ATOM 0 HD11 LEU A 25 3.561 13.426 -4.439 1.00 0.00 H new ATOM 0 HD12 LEU A 25 3.625 11.678 -4.768 1.00 0.00 H new ATOM 0 HD13 LEU A 25 2.123 12.415 -4.160 1.00 0.00 H new ATOM 0 HD21 LEU A 25 3.511 14.261 -2.126 1.00 0.00 H new ATOM 0 HD22 LEU A 25 2.076 13.282 -1.738 1.00 0.00 H new ATOM 0 HD23 LEU A 25 3.551 13.128 -0.754 1.00 0.00 H new ATOM 176 N ASN A 26 1.147 9.873 -4.234 1.00 0.00 N ATOM 177 CA ASN A 26 0.499 9.917 -5.546 1.00 0.00 C ATOM 178 C ASN A 26 -0.882 9.255 -5.507 1.00 0.00 C ATOM 179 O ASN A 26 -0.996 8.043 -5.317 1.00 0.00 O ATOM 180 CB ASN A 26 1.385 9.255 -6.612 1.00 0.00 C ATOM 181 CG ASN A 26 1.779 7.830 -6.264 1.00 0.00 C ATOM 182 OD1 ASN A 26 2.426 7.585 -5.247 1.00 0.00 O ATOM 183 ND2 ASN A 26 1.396 6.882 -7.111 1.00 0.00 N ATOM 0 H ASN A 26 1.755 9.067 -4.091 1.00 0.00 H new ATOM 0 HA ASN A 26 0.361 10.965 -5.813 1.00 0.00 H new ATOM 0 HB2 ASN A 26 0.857 9.256 -7.566 1.00 0.00 H new ATOM 0 HB3 ASN A 26 2.287 9.852 -6.747 1.00 0.00 H new ATOM 0 HD21 ASN A 26 1.637 5.908 -6.929 1.00 0.00 H new ATOM 0 HD22 ASN A 26 0.860 7.128 -7.943 1.00 0.00 H new ATOM 190 N PRO A 27 -1.956 10.054 -5.681 1.00 0.00 N ATOM 191 CA PRO A 27 -3.344 9.556 -5.659 1.00 0.00 C ATOM 192 C PRO A 27 -3.649 8.526 -6.753 1.00 0.00 C ATOM 193 O PRO A 27 -4.673 7.845 -6.688 1.00 0.00 O ATOM 194 CB PRO A 27 -4.188 10.819 -5.876 1.00 0.00 C ATOM 195 CG PRO A 27 -3.288 11.953 -5.526 1.00 0.00 C ATOM 196 CD PRO A 27 -1.908 11.509 -5.905 1.00 0.00 C ATOM 0 HA PRO A 27 -3.550 9.032 -4.726 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -4.530 10.892 -6.908 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -5.077 10.812 -5.245 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -3.570 12.857 -6.065 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -3.346 12.185 -4.463 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -1.677 11.750 -6.943 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -1.146 11.987 -5.289 1.00 0.00 H new ATOM 204 N ASP A 28 -2.769 8.415 -7.755 1.00 0.00 N ATOM 205 CA ASP A 28 -2.968 7.463 -8.851 1.00 0.00 C ATOM 206 C ASP A 28 -3.255 6.059 -8.312 1.00 0.00 C ATOM 207 O ASP A 28 -4.206 5.405 -8.745 1.00 0.00 O ATOM 208 CB ASP A 28 -1.740 7.439 -9.769 1.00 0.00 C ATOM 209 CG ASP A 28 -1.963 6.612 -11.022 1.00 0.00 C ATOM 210 OD1 ASP A 28 -2.895 6.934 -11.790 1.00 0.00 O ATOM 211 OD2 ASP A 28 -1.204 5.646 -11.239 1.00 0.00 O ATOM 0 H ASP A 28 -1.917 8.970 -7.829 1.00 0.00 H new ATOM 0 HA ASP A 28 -3.832 7.789 -9.429 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -1.483 8.460 -10.053 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -0.888 7.037 -9.220 1.00 0.00 H new ATOM 216 N CYS A 29 -2.440 5.610 -7.354 1.00 0.00 N ATOM 217 CA CYS A 29 -2.618 4.292 -6.742 1.00 0.00 C ATOM 218 C CYS A 29 -3.316 4.407 -5.386 1.00 0.00 C ATOM 219 O CYS A 29 -4.120 3.547 -5.025 1.00 0.00 O ATOM 220 CB CYS A 29 -1.272 3.583 -6.574 1.00 0.00 C ATOM 221 SG CYS A 29 -0.065 4.500 -5.568 1.00 0.00 S ATOM 0 H CYS A 29 -1.650 6.140 -6.986 1.00 0.00 H new ATOM 0 HA CYS A 29 -3.246 3.701 -7.409 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -1.442 2.608 -6.117 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -0.844 3.403 -7.560 1.00 0.00 H new ATOM 226 N ASP A 30 -3.004 5.473 -4.640 1.00 0.00 N ATOM 227 CA ASP A 30 -3.606 5.696 -3.325 1.00 0.00 C ATOM 228 C ASP A 30 -5.129 5.734 -3.431 1.00 0.00 C ATOM 229 O ASP A 30 -5.830 5.056 -2.677 1.00 0.00 O ATOM 230 CB ASP A 30 -3.085 7.003 -2.716 1.00 0.00 C ATOM 231 CG ASP A 30 -3.622 7.251 -1.318 1.00 0.00 C ATOM 232 OD1 ASP A 30 -3.363 6.417 -0.424 1.00 0.00 O ATOM 233 OD2 ASP A 30 -4.299 8.281 -1.118 1.00 0.00 O ATOM 0 H ASP A 30 -2.339 6.192 -4.926 1.00 0.00 H new ATOM 0 HA ASP A 30 -3.325 4.869 -2.673 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -1.996 6.975 -2.683 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -3.363 7.836 -3.361 1.00 0.00 H new ATOM 238 N GLU A 31 -5.631 6.517 -4.385 1.00 0.00 N ATOM 239 CA GLU A 31 -7.067 6.634 -4.609 1.00 0.00 C ATOM 240 C GLU A 31 -7.512 5.655 -5.702 1.00 0.00 C ATOM 241 O GLU A 31 -8.211 6.030 -6.646 1.00 0.00 O ATOM 242 CB GLU A 31 -7.426 8.074 -4.996 1.00 0.00 C ATOM 243 CG GLU A 31 -8.926 8.343 -5.051 1.00 0.00 C ATOM 244 CD GLU A 31 -9.272 9.747 -5.526 1.00 0.00 C ATOM 245 OE1 GLU A 31 -8.344 10.538 -5.810 1.00 0.00 O ATOM 246 OE2 GLU A 31 -10.479 10.056 -5.616 1.00 0.00 O ATOM 0 H GLU A 31 -5.061 7.080 -5.016 1.00 0.00 H new ATOM 0 HA GLU A 31 -7.591 6.384 -3.686 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -6.970 8.757 -4.279 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -6.991 8.297 -5.970 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -9.394 7.617 -5.716 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -9.352 8.188 -4.060 1.00 0.00 H new ATOM 253 N LEU A 32 -7.097 4.392 -5.565 1.00 0.00 N ATOM 254 CA LEU A 32 -7.450 3.357 -6.534 1.00 0.00 C ATOM 255 C LEU A 32 -8.946 3.047 -6.475 1.00 0.00 C ATOM 256 O LEU A 32 -9.554 2.712 -7.493 1.00 0.00 O ATOM 257 CB LEU A 32 -6.633 2.085 -6.281 1.00 0.00 C ATOM 258 CG LEU A 32 -6.795 0.983 -7.330 1.00 0.00 C ATOM 259 CD1 LEU A 32 -6.460 1.512 -8.717 1.00 0.00 C ATOM 260 CD2 LEU A 32 -5.911 -0.208 -6.988 1.00 0.00 C ATOM 0 H LEU A 32 -6.517 4.065 -4.792 1.00 0.00 H new ATOM 0 HA LEU A 32 -7.216 3.730 -7.531 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -5.579 2.356 -6.223 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -6.913 1.681 -5.308 1.00 0.00 H new ATOM 0 HG LEU A 32 -7.835 0.656 -7.329 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -6.581 0.714 -9.450 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -7.130 2.336 -8.964 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -5.429 1.866 -8.732 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -6.037 -0.984 -7.743 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -4.868 0.108 -6.963 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -6.194 -0.603 -6.012 1.00 0.00 H new ATOM 272 N ALA A 33 -9.535 3.176 -5.280 1.00 0.00 N ATOM 273 CA ALA A 33 -10.965 2.924 -5.085 1.00 0.00 C ATOM 274 C ALA A 33 -11.828 3.796 -6.001 1.00 0.00 C ATOM 275 O ALA A 33 -12.991 3.473 -6.252 1.00 0.00 O ATOM 276 CB ALA A 33 -11.346 3.152 -3.629 1.00 0.00 C ATOM 0 H ALA A 33 -9.040 3.454 -4.432 1.00 0.00 H new ATOM 0 HA ALA A 33 -11.154 1.883 -5.348 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -12.411 2.961 -3.497 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -10.775 2.475 -2.993 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -11.125 4.183 -3.352 1.00 0.00 H new ATOM 282 N ASP A 34 -11.253 4.899 -6.495 1.00 0.00 N ATOM 283 CA ASP A 34 -11.959 5.822 -7.383 1.00 0.00 C ATOM 284 C ASP A 34 -12.714 5.074 -8.487 1.00 0.00 C ATOM 285 O ASP A 34 -13.879 5.374 -8.754 1.00 0.00 O ATOM 286 CB ASP A 34 -10.966 6.814 -8.003 1.00 0.00 C ATOM 287 CG ASP A 34 -11.641 7.914 -8.806 1.00 0.00 C ATOM 288 OD1 ASP A 34 -12.248 7.605 -9.853 1.00 0.00 O ATOM 289 OD2 ASP A 34 -11.562 9.087 -8.384 1.00 0.00 O ATOM 0 H ASP A 34 -10.292 5.173 -6.291 1.00 0.00 H new ATOM 0 HA ASP A 34 -12.692 6.366 -6.788 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -10.370 7.266 -7.210 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -10.277 6.272 -8.650 1.00 0.00 H new ATOM 294 N HIS A 35 -12.048 4.109 -9.131 1.00 0.00 N ATOM 295 CA HIS A 35 -12.678 3.344 -10.209 1.00 0.00 C ATOM 296 C HIS A 35 -12.672 1.826 -9.964 1.00 0.00 C ATOM 297 O HIS A 35 -13.461 1.108 -10.581 1.00 0.00 O ATOM 298 CB HIS A 35 -12.027 3.667 -11.564 1.00 0.00 C ATOM 299 CG HIS A 35 -10.561 3.353 -11.665 1.00 0.00 C ATOM 300 ND1 HIS A 35 -9.845 3.513 -12.833 1.00 0.00 N ATOM 301 CD2 HIS A 35 -9.675 2.892 -10.749 1.00 0.00 C ATOM 302 CE1 HIS A 35 -8.588 3.164 -12.631 1.00 0.00 C ATOM 303 NE2 HIS A 35 -8.458 2.784 -11.375 1.00 0.00 N ATOM 0 H HIS A 35 -11.085 3.843 -8.927 1.00 0.00 H new ATOM 0 HA HIS A 35 -13.723 3.654 -10.226 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -12.554 3.115 -12.342 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -12.170 4.727 -11.773 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -10.228 3.849 -13.717 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -9.887 2.654 -9.717 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -7.800 3.186 -13.369 1.00 0.00 H new ATOM 312 N ILE A 36 -11.801 1.329 -9.074 1.00 0.00 N ATOM 313 CA ILE A 36 -11.749 -0.111 -8.795 1.00 0.00 C ATOM 314 C ILE A 36 -11.442 -0.408 -7.321 1.00 0.00 C ATOM 315 O ILE A 36 -12.202 -1.119 -6.661 1.00 0.00 O ATOM 316 CB ILE A 36 -10.730 -0.846 -9.707 1.00 0.00 C ATOM 317 CG1 ILE A 36 -9.307 -0.303 -9.516 1.00 0.00 C ATOM 318 CG2 ILE A 36 -11.150 -0.735 -11.167 1.00 0.00 C ATOM 319 CD1 ILE A 36 -8.285 -0.928 -10.443 1.00 0.00 C ATOM 0 H ILE A 36 -11.135 1.892 -8.544 1.00 0.00 H new ATOM 0 HA ILE A 36 -12.746 -0.492 -9.017 1.00 0.00 H new ATOM 0 HB ILE A 36 -10.724 -1.897 -9.419 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -9.315 0.775 -9.674 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -8.999 -0.472 -8.484 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -10.426 -1.255 -11.794 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -12.134 -1.186 -11.298 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -11.191 0.315 -11.455 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -7.304 -0.494 -10.249 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -8.247 -2.004 -10.270 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -8.568 -0.737 -11.478 1.00 0.00 H new ATOM 331 N GLY A 37 -10.336 0.136 -6.809 1.00 0.00 N ATOM 332 CA GLY A 37 -9.961 -0.088 -5.421 1.00 0.00 C ATOM 333 C GLY A 37 -9.546 -1.522 -5.136 1.00 0.00 C ATOM 334 O GLY A 37 -10.122 -2.173 -4.263 1.00 0.00 O ATOM 0 H GLY A 37 -9.693 0.729 -7.333 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -9.139 0.579 -5.161 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -10.801 0.175 -4.778 1.00 0.00 H new ATOM 338 N PHE A 38 -8.542 -2.014 -5.866 1.00 0.00 N ATOM 339 CA PHE A 38 -8.051 -3.379 -5.677 1.00 0.00 C ATOM 340 C PHE A 38 -6.600 -3.382 -5.190 1.00 0.00 C ATOM 341 O PHE A 38 -6.348 -3.472 -3.988 1.00 0.00 O ATOM 342 CB PHE A 38 -8.174 -4.191 -6.975 1.00 0.00 C ATOM 343 CG PHE A 38 -9.589 -4.518 -7.363 1.00 0.00 C ATOM 344 CD1 PHE A 38 -10.493 -3.513 -7.658 1.00 0.00 C ATOM 345 CD2 PHE A 38 -10.011 -5.835 -7.433 1.00 0.00 C ATOM 346 CE1 PHE A 38 -11.792 -3.813 -8.017 1.00 0.00 C ATOM 347 CE2 PHE A 38 -11.310 -6.143 -7.790 1.00 0.00 C ATOM 348 CZ PHE A 38 -12.202 -5.130 -8.083 1.00 0.00 C ATOM 0 H PHE A 38 -8.055 -1.488 -6.592 1.00 0.00 H new ATOM 0 HA PHE A 38 -8.671 -3.848 -4.913 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -7.706 -3.633 -7.786 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -7.615 -5.120 -6.864 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -10.179 -2.481 -7.607 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -9.317 -6.631 -7.206 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -12.487 -3.018 -8.246 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -11.627 -7.174 -7.840 1.00 0.00 H new ATOM 0 HZ PHE A 38 -13.218 -5.367 -8.363 1.00 0.00 H new ATOM 358 N GLN A 39 -5.654 -3.286 -6.134 1.00 0.00 N ATOM 359 CA GLN A 39 -4.220 -3.285 -5.819 1.00 0.00 C ATOM 360 C GLN A 39 -3.371 -3.398 -7.090 1.00 0.00 C ATOM 361 O GLN A 39 -2.277 -2.834 -7.161 1.00 0.00 O ATOM 362 CB GLN A 39 -3.872 -4.436 -4.866 1.00 0.00 C ATOM 363 CG GLN A 39 -2.381 -4.604 -4.624 1.00 0.00 C ATOM 364 CD GLN A 39 -2.074 -5.639 -3.561 1.00 0.00 C ATOM 365 OE1 GLN A 39 -2.463 -6.801 -3.678 1.00 0.00 O ATOM 366 NE2 GLN A 39 -1.370 -5.224 -2.515 1.00 0.00 N ATOM 0 H GLN A 39 -5.859 -3.207 -7.130 1.00 0.00 H new ATOM 0 HA GLN A 39 -3.994 -2.336 -5.333 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -4.369 -4.267 -3.911 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -4.271 -5.365 -5.273 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -1.896 -4.892 -5.557 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -1.955 -3.646 -4.326 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -1.067 -4.252 -2.457 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -1.132 -5.877 -1.769 1.00 0.00 H new ATOM 375 N GLU A 40 -3.882 -4.139 -8.081 1.00 0.00 N ATOM 376 CA GLU A 40 -3.186 -4.350 -9.355 1.00 0.00 C ATOM 377 C GLU A 40 -2.502 -3.076 -9.863 1.00 0.00 C ATOM 378 O GLU A 40 -1.358 -3.125 -10.316 1.00 0.00 O ATOM 379 CB GLU A 40 -4.168 -4.875 -10.410 1.00 0.00 C ATOM 380 CG GLU A 40 -5.372 -3.969 -10.636 1.00 0.00 C ATOM 381 CD GLU A 40 -6.384 -4.564 -11.599 1.00 0.00 C ATOM 382 OE1 GLU A 40 -6.932 -5.645 -11.294 1.00 0.00 O ATOM 383 OE2 GLU A 40 -6.632 -3.946 -12.655 1.00 0.00 O ATOM 0 H GLU A 40 -4.786 -4.607 -8.022 1.00 0.00 H new ATOM 0 HA GLU A 40 -2.405 -5.090 -9.179 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -3.638 -5.002 -11.354 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -4.519 -5.861 -10.107 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -5.858 -3.773 -9.680 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -5.031 -3.009 -11.022 1.00 0.00 H new ATOM 390 N ALA A 41 -3.206 -1.942 -9.785 1.00 0.00 N ATOM 391 CA ALA A 41 -2.663 -0.660 -10.239 1.00 0.00 C ATOM 392 C ALA A 41 -1.311 -0.365 -9.590 1.00 0.00 C ATOM 393 O ALA A 41 -0.318 -0.156 -10.284 1.00 0.00 O ATOM 394 CB ALA A 41 -3.646 0.465 -9.950 1.00 0.00 C ATOM 0 H ALA A 41 -4.154 -1.887 -9.411 1.00 0.00 H new ATOM 0 HA ALA A 41 -2.509 -0.726 -11.316 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -3.227 1.411 -10.293 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -4.583 0.272 -10.472 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -3.832 0.519 -8.877 1.00 0.00 H new ATOM 400 N TYR A 42 -1.284 -0.357 -8.256 1.00 0.00 N ATOM 401 CA TYR A 42 -0.056 -0.095 -7.498 1.00 0.00 C ATOM 402 C TYR A 42 1.117 -0.932 -8.018 1.00 0.00 C ATOM 403 O TYR A 42 2.213 -0.411 -8.219 1.00 0.00 O ATOM 404 CB TYR A 42 -0.300 -0.377 -6.007 1.00 0.00 C ATOM 405 CG TYR A 42 0.943 -0.340 -5.139 1.00 0.00 C ATOM 406 CD1 TYR A 42 1.889 -1.357 -5.202 1.00 0.00 C ATOM 407 CD2 TYR A 42 1.167 0.707 -4.254 1.00 0.00 C ATOM 408 CE1 TYR A 42 3.018 -1.332 -4.408 1.00 0.00 C ATOM 409 CE2 TYR A 42 2.297 0.740 -3.459 1.00 0.00 C ATOM 410 CZ TYR A 42 3.218 -0.282 -3.538 1.00 0.00 C ATOM 411 OH TYR A 42 4.342 -0.254 -2.745 1.00 0.00 O ATOM 0 H TYR A 42 -2.104 -0.530 -7.674 1.00 0.00 H new ATOM 0 HA TYR A 42 0.210 0.954 -7.629 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -1.014 0.354 -5.626 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -0.765 -1.358 -5.909 1.00 0.00 H new ATOM 0 HD1 TYR A 42 1.738 -2.181 -5.884 1.00 0.00 H new ATOM 0 HD2 TYR A 42 0.446 1.508 -4.186 1.00 0.00 H new ATOM 0 HE1 TYR A 42 3.741 -2.132 -4.468 1.00 0.00 H new ATOM 0 HE2 TYR A 42 2.458 1.563 -2.779 1.00 0.00 H new ATOM 0 HH TYR A 42 4.947 0.450 -3.060 1.00 0.00 H new ATOM 421 N ARG A 43 0.877 -2.226 -8.230 1.00 0.00 N ATOM 422 CA ARG A 43 1.913 -3.141 -8.719 1.00 0.00 C ATOM 423 C ARG A 43 2.479 -2.702 -10.074 1.00 0.00 C ATOM 424 O ARG A 43 3.671 -2.875 -10.337 1.00 0.00 O ATOM 425 CB ARG A 43 1.352 -4.561 -8.839 1.00 0.00 C ATOM 426 CG ARG A 43 0.854 -5.140 -7.525 1.00 0.00 C ATOM 427 CD ARG A 43 0.341 -6.560 -7.706 1.00 0.00 C ATOM 428 NE ARG A 43 -0.133 -7.144 -6.450 1.00 0.00 N ATOM 429 CZ ARG A 43 -0.602 -8.390 -6.337 1.00 0.00 C ATOM 430 NH1 ARG A 43 -0.664 -9.188 -7.401 1.00 0.00 N ATOM 431 NH2 ARG A 43 -1.011 -8.840 -5.156 1.00 0.00 N ATOM 0 H ARG A 43 -0.029 -2.667 -8.071 1.00 0.00 H new ATOM 0 HA ARG A 43 2.726 -3.122 -7.993 1.00 0.00 H new ATOM 0 HB2 ARG A 43 0.532 -4.558 -9.557 1.00 0.00 H new ATOM 0 HB3 ARG A 43 2.126 -5.214 -9.242 1.00 0.00 H new ATOM 0 HG2 ARG A 43 1.662 -5.133 -6.793 1.00 0.00 H new ATOM 0 HG3 ARG A 43 0.058 -4.511 -7.127 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -0.471 -6.561 -8.434 1.00 0.00 H new ATOM 0 HD3 ARG A 43 1.137 -7.182 -8.116 1.00 0.00 H new ATOM 0 HE ARG A 43 -0.103 -6.565 -5.611 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -0.352 -8.850 -8.311 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -1.023 -10.138 -7.306 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -0.967 -8.234 -4.336 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -1.369 -9.791 -5.069 1.00 0.00 H new ATOM 445 N ARG A 44 1.616 -2.152 -10.929 1.00 0.00 N ATOM 446 CA ARG A 44 2.015 -1.703 -12.268 1.00 0.00 C ATOM 447 C ARG A 44 3.225 -0.765 -12.236 1.00 0.00 C ATOM 448 O ARG A 44 4.118 -0.877 -13.076 1.00 0.00 O ATOM 449 CB ARG A 44 0.849 -0.995 -12.963 1.00 0.00 C ATOM 450 CG ARG A 44 -0.381 -1.868 -13.148 1.00 0.00 C ATOM 451 CD ARG A 44 -1.537 -1.077 -13.736 1.00 0.00 C ATOM 452 NE ARG A 44 -2.746 -1.889 -13.880 1.00 0.00 N ATOM 453 CZ ARG A 44 -3.905 -1.426 -14.355 1.00 0.00 C ATOM 454 NH1 ARG A 44 -4.022 -0.153 -14.727 1.00 0.00 N ATOM 455 NH2 ARG A 44 -4.952 -2.237 -14.455 1.00 0.00 N ATOM 0 H ARG A 44 0.629 -2.005 -10.718 1.00 0.00 H new ATOM 0 HA ARG A 44 2.298 -2.596 -12.825 1.00 0.00 H new ATOM 0 HB2 ARG A 44 0.573 -0.115 -12.382 1.00 0.00 H new ATOM 0 HB3 ARG A 44 1.181 -0.642 -13.939 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -0.140 -2.705 -13.803 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -0.678 -2.290 -12.188 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -1.751 -0.220 -13.097 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -1.247 -0.684 -14.710 1.00 0.00 H new ATOM 0 HE ARG A 44 -2.701 -2.869 -13.600 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -3.223 0.476 -14.650 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -4.911 0.193 -15.089 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -4.870 -3.213 -14.169 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -5.838 -1.884 -14.818 1.00 0.00 H new ATOM 469 N PHE A 45 3.243 0.169 -11.282 1.00 0.00 N ATOM 470 CA PHE A 45 4.343 1.131 -11.177 1.00 0.00 C ATOM 471 C PHE A 45 5.105 1.027 -9.849 1.00 0.00 C ATOM 472 O PHE A 45 5.741 1.991 -9.417 1.00 0.00 O ATOM 473 CB PHE A 45 3.836 2.566 -11.403 1.00 0.00 C ATOM 474 CG PHE A 45 2.487 2.865 -10.800 1.00 0.00 C ATOM 475 CD1 PHE A 45 1.336 2.305 -11.332 1.00 0.00 C ATOM 476 CD2 PHE A 45 2.372 3.706 -9.706 1.00 0.00 C ATOM 477 CE1 PHE A 45 0.099 2.578 -10.786 1.00 0.00 C ATOM 478 CE2 PHE A 45 1.136 3.981 -9.155 1.00 0.00 C ATOM 479 CZ PHE A 45 -0.002 3.416 -9.696 1.00 0.00 C ATOM 0 H PHE A 45 2.515 0.280 -10.576 1.00 0.00 H new ATOM 0 HA PHE A 45 5.053 0.878 -11.964 1.00 0.00 H new ATOM 0 HB2 PHE A 45 4.565 3.263 -10.989 1.00 0.00 H new ATOM 0 HB3 PHE A 45 3.788 2.754 -12.476 1.00 0.00 H new ATOM 0 HD1 PHE A 45 1.409 1.646 -12.185 1.00 0.00 H new ATOM 0 HD2 PHE A 45 3.258 4.152 -9.279 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -0.789 2.136 -11.212 1.00 0.00 H new ATOM 0 HE2 PHE A 45 1.059 4.638 -8.301 1.00 0.00 H new ATOM 0 HZ PHE A 45 -0.969 3.630 -9.266 1.00 0.00 H new ATOM 489 N TYR A 46 5.072 -0.153 -9.222 1.00 0.00 N ATOM 490 CA TYR A 46 5.793 -0.381 -7.969 1.00 0.00 C ATOM 491 C TYR A 46 6.457 -1.755 -7.972 1.00 0.00 C ATOM 492 O TYR A 46 7.679 -1.858 -8.094 1.00 0.00 O ATOM 493 CB TYR A 46 4.870 -0.249 -6.750 1.00 0.00 C ATOM 494 CG TYR A 46 4.583 1.181 -6.342 1.00 0.00 C ATOM 495 CD1 TYR A 46 3.786 2.008 -7.122 1.00 0.00 C ATOM 496 CD2 TYR A 46 5.120 1.703 -5.171 1.00 0.00 C ATOM 497 CE1 TYR A 46 3.533 3.313 -6.746 1.00 0.00 C ATOM 498 CE2 TYR A 46 4.870 3.006 -4.789 1.00 0.00 C ATOM 499 CZ TYR A 46 4.076 3.807 -5.580 1.00 0.00 C ATOM 500 OH TYR A 46 3.827 5.106 -5.206 1.00 0.00 O ATOM 0 H TYR A 46 4.554 -0.963 -9.562 1.00 0.00 H new ATOM 0 HA TYR A 46 6.562 0.388 -7.894 1.00 0.00 H new ATOM 0 HB2 TYR A 46 3.926 -0.750 -6.967 1.00 0.00 H new ATOM 0 HB3 TYR A 46 5.322 -0.772 -5.907 1.00 0.00 H new ATOM 0 HD1 TYR A 46 3.357 1.625 -8.036 1.00 0.00 H new ATOM 0 HD2 TYR A 46 5.744 1.078 -4.549 1.00 0.00 H new ATOM 0 HE1 TYR A 46 2.912 3.944 -7.364 1.00 0.00 H new ATOM 0 HE2 TYR A 46 5.294 3.395 -3.875 1.00 0.00 H new ATOM 0 HH TYR A 46 3.253 5.535 -5.875 1.00 0.00 H new ATOM 510 N GLY A 47 5.646 -2.808 -7.841 1.00 0.00 N ATOM 511 CA GLY A 47 6.171 -4.162 -7.832 1.00 0.00 C ATOM 512 C GLY A 47 6.012 -4.842 -6.483 1.00 0.00 C ATOM 513 O GLY A 47 5.156 -5.714 -6.328 1.00 0.00 O ATOM 0 H GLY A 47 4.633 -2.743 -7.741 1.00 0.00 H new ATOM 0 HA2 GLY A 47 5.660 -4.751 -8.594 1.00 0.00 H new ATOM 0 HA3 GLY A 47 7.227 -4.140 -8.101 1.00 0.00 H new ATOM 517 N PRO A 48 6.831 -4.460 -5.478 1.00 0.00 N ATOM 518 CA PRO A 48 6.770 -5.048 -4.132 1.00 0.00 C ATOM 519 C PRO A 48 5.376 -4.947 -3.516 1.00 0.00 C ATOM 520 O PRO A 48 4.837 -3.851 -3.350 1.00 0.00 O ATOM 521 CB PRO A 48 7.774 -4.216 -3.327 1.00 0.00 C ATOM 522 CG PRO A 48 8.707 -3.658 -4.343 1.00 0.00 C ATOM 523 CD PRO A 48 7.881 -3.430 -5.577 1.00 0.00 C ATOM 0 HA PRO A 48 6.998 -6.114 -4.146 1.00 0.00 H new ATOM 0 HB2 PRO A 48 7.274 -3.423 -2.771 1.00 0.00 H new ATOM 0 HB3 PRO A 48 8.304 -4.831 -2.599 1.00 0.00 H new ATOM 0 HG2 PRO A 48 9.154 -2.727 -3.994 1.00 0.00 H new ATOM 0 HG3 PRO A 48 9.526 -4.349 -4.543 1.00 0.00 H new ATOM 0 HD2 PRO A 48 7.458 -2.426 -5.598 1.00 0.00 H new ATOM 0 HD3 PRO A 48 8.473 -3.546 -6.485 1.00 0.00 H new ATOM 531 N VAL A 49 4.798 -6.101 -3.184 1.00 0.00 N ATOM 532 CA VAL A 49 3.464 -6.154 -2.590 1.00 0.00 C ATOM 533 C VAL A 49 3.492 -6.804 -1.203 1.00 0.00 C ATOM 534 O VAL A 49 4.313 -7.723 -0.990 1.00 0.00 O ATOM 535 CB VAL A 49 2.475 -6.916 -3.502 1.00 0.00 C ATOM 536 CG1 VAL A 49 2.932 -8.351 -3.732 1.00 0.00 C ATOM 537 CG2 VAL A 49 1.071 -6.884 -2.918 1.00 0.00 C ATOM 538 OXT VAL A 49 2.691 -6.385 -0.340 1.00 0.00 O ATOM 0 H VAL A 49 5.234 -7.013 -3.317 1.00 0.00 H new ATOM 0 HA VAL A 49 3.123 -5.124 -2.484 1.00 0.00 H new ATOM 0 HB VAL A 49 2.456 -6.413 -4.469 1.00 0.00 H new ATOM 0 HG11 VAL A 49 2.217 -8.862 -4.377 1.00 0.00 H new ATOM 0 HG12 VAL A 49 3.913 -8.349 -4.208 1.00 0.00 H new ATOM 0 HG13 VAL A 49 2.994 -8.871 -2.776 1.00 0.00 H new ATOM 0 HG21 VAL A 49 0.391 -7.426 -3.575 1.00 0.00 H new ATOM 0 HG22 VAL A 49 1.075 -7.353 -1.934 1.00 0.00 H new ATOM 0 HG23 VAL A 49 0.739 -5.850 -2.825 1.00 0.00 H new