USER MOD reduce.3.24.130724 H: found=0, std=0, add=205, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 202 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ASP N :NH3+ -101:sc= 0.0779 (180deg=0) USER MOD Single : A 6 HIS : no HD1:sc= -0.222 K(o=-0.22,f=-1.3) USER MOD Single : A 8 SER OG : rot 180:sc= -0.011 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= -1.19 K(o=-1.2,f=-4.1!) USER MOD Single : A 14 HIS : no HD1:sc= -0.0451 X(o=-0.045,f=-0.15) USER MOD Single : A 15 GLN : amide:sc= -1.59 K(o=-1.6,f=-2.3) USER MOD Single : A 26 SER OG : rot 180:sc= -0.0108 USER MOD Single : A 27 ASN : amide:sc= -0.0676 X(o=-0.068,f=0) USER MOD Single : A 28 LYS NZ :NH3+ -139:sc= -0.713 (180deg=-3.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -7.582 0.700 -15.600 1.00 0.00 N ATOM 2 CA ASP A 1 -8.303 0.510 -14.309 1.00 0.00 C ATOM 3 C ASP A 1 -9.796 0.822 -14.483 1.00 0.00 C ATOM 4 O ASP A 1 -10.199 1.473 -15.428 1.00 0.00 O ATOM 5 CB ASP A 1 -7.701 1.446 -13.241 1.00 0.00 C ATOM 6 CG ASP A 1 -8.411 1.250 -11.885 1.00 0.00 C ATOM 7 OD1 ASP A 1 -7.966 0.387 -11.146 1.00 0.00 O ATOM 8 OD2 ASP A 1 -9.362 1.980 -11.665 1.00 0.00 O ATOM 0 H1 ASP A 1 -7.419 -0.225 -16.046 1.00 0.00 H new ATOM 0 H2 ASP A 1 -8.155 1.294 -16.233 1.00 0.00 H new ATOM 0 H3 ASP A 1 -6.668 1.164 -15.422 1.00 0.00 H new ATOM 0 HA ASP A 1 -8.194 -0.527 -13.992 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -6.635 1.245 -13.132 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -7.798 2.483 -13.562 1.00 0.00 H new ATOM 15 N ALA A 2 -10.562 0.333 -13.542 1.00 0.00 N ATOM 16 CA ALA A 2 -12.038 0.535 -13.545 1.00 0.00 C ATOM 17 C ALA A 2 -12.498 0.760 -12.099 1.00 0.00 C ATOM 18 O ALA A 2 -12.099 0.032 -11.209 1.00 0.00 O ATOM 19 CB ALA A 2 -12.689 -0.715 -14.139 1.00 0.00 C ATOM 0 H ALA A 2 -10.214 -0.211 -12.753 1.00 0.00 H new ATOM 0 HA ALA A 2 -12.323 1.401 -14.143 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -13.772 -0.590 -14.152 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -12.329 -0.864 -15.157 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -12.431 -1.583 -13.532 1.00 0.00 H new ATOM 25 N GLU A 3 -13.321 1.763 -11.915 1.00 0.00 N ATOM 26 CA GLU A 3 -13.852 2.097 -10.549 1.00 0.00 C ATOM 27 C GLU A 3 -15.381 2.169 -10.540 1.00 0.00 C ATOM 28 O GLU A 3 -15.984 2.720 -9.639 1.00 0.00 O ATOM 29 CB GLU A 3 -13.248 3.450 -10.107 1.00 0.00 C ATOM 30 CG GLU A 3 -11.800 3.231 -9.640 1.00 0.00 C ATOM 31 CD GLU A 3 -10.959 4.484 -9.941 1.00 0.00 C ATOM 32 OE1 GLU A 3 -10.433 4.533 -11.039 1.00 0.00 O ATOM 33 OE2 GLU A 3 -10.887 5.323 -9.059 1.00 0.00 O ATOM 0 H GLU A 3 -13.654 2.374 -12.661 1.00 0.00 H new ATOM 0 HA GLU A 3 -13.565 1.308 -9.854 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -13.272 4.160 -10.934 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -13.841 3.880 -9.300 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -11.781 3.018 -8.571 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -11.372 2.365 -10.145 1.00 0.00 H new ATOM 40 N PHE A 4 -15.949 1.592 -11.560 1.00 0.00 N ATOM 41 CA PHE A 4 -17.435 1.560 -11.716 1.00 0.00 C ATOM 42 C PHE A 4 -17.915 0.133 -11.425 1.00 0.00 C ATOM 43 O PHE A 4 -18.471 -0.552 -12.263 1.00 0.00 O ATOM 44 CB PHE A 4 -17.816 2.005 -13.167 1.00 0.00 C ATOM 45 CG PHE A 4 -16.828 1.514 -14.244 1.00 0.00 C ATOM 46 CD1 PHE A 4 -15.649 2.200 -14.478 1.00 0.00 C ATOM 47 CD2 PHE A 4 -17.110 0.391 -15.001 1.00 0.00 C ATOM 48 CE1 PHE A 4 -14.770 1.772 -15.451 1.00 0.00 C ATOM 49 CE2 PHE A 4 -16.230 -0.038 -15.974 1.00 0.00 C ATOM 50 CZ PHE A 4 -15.060 0.653 -16.200 1.00 0.00 C ATOM 0 H PHE A 4 -15.436 1.130 -12.311 1.00 0.00 H new ATOM 0 HA PHE A 4 -17.916 2.247 -11.020 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -18.812 1.631 -13.403 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -17.867 3.093 -13.202 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -15.415 3.078 -13.894 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -18.026 -0.154 -14.829 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -13.853 2.315 -15.626 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -16.459 -0.917 -16.559 1.00 0.00 H new ATOM 0 HZ PHE A 4 -14.372 0.318 -16.962 1.00 0.00 H new ATOM 60 N ARG A 5 -17.659 -0.256 -10.204 1.00 0.00 N ATOM 61 CA ARG A 5 -18.040 -1.606 -9.701 1.00 0.00 C ATOM 62 C ARG A 5 -18.301 -1.522 -8.191 1.00 0.00 C ATOM 63 O ARG A 5 -17.856 -2.338 -7.408 1.00 0.00 O ATOM 64 CB ARG A 5 -16.888 -2.616 -10.027 1.00 0.00 C ATOM 65 CG ARG A 5 -15.474 -1.994 -9.781 1.00 0.00 C ATOM 66 CD ARG A 5 -14.372 -2.681 -10.641 1.00 0.00 C ATOM 67 NE ARG A 5 -14.898 -3.055 -11.996 1.00 0.00 N ATOM 68 CZ ARG A 5 -15.306 -2.159 -12.861 1.00 0.00 C ATOM 69 NH1 ARG A 5 -15.265 -0.887 -12.573 1.00 0.00 N ATOM 70 NH2 ARG A 5 -15.750 -2.577 -14.013 1.00 0.00 N ATOM 0 H ARG A 5 -17.186 0.327 -9.514 1.00 0.00 H new ATOM 0 HA ARG A 5 -18.951 -1.956 -10.187 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -17.003 -3.508 -9.411 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -16.968 -2.934 -11.067 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -15.502 -0.929 -10.012 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -15.218 -2.084 -8.725 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -13.521 -2.009 -10.751 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -14.010 -3.573 -10.129 1.00 0.00 H new ATOM 0 HE ARG A 5 -14.939 -4.041 -12.253 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -14.913 -0.581 -11.666 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -15.585 -0.199 -13.255 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -15.772 -3.576 -14.219 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -16.075 -1.905 -14.708 1.00 0.00 H new ATOM 84 N HIS A 6 -19.041 -0.496 -7.848 1.00 0.00 N ATOM 85 CA HIS A 6 -19.429 -0.212 -6.428 1.00 0.00 C ATOM 86 C HIS A 6 -18.209 -0.148 -5.497 1.00 0.00 C ATOM 87 O HIS A 6 -18.080 -0.903 -4.551 1.00 0.00 O ATOM 88 CB HIS A 6 -20.422 -1.317 -5.958 1.00 0.00 C ATOM 89 CG HIS A 6 -21.483 -1.529 -7.043 1.00 0.00 C ATOM 90 ND1 HIS A 6 -21.347 -2.318 -8.058 1.00 0.00 N ATOM 91 CD2 HIS A 6 -22.742 -0.976 -7.204 1.00 0.00 C ATOM 92 CE1 HIS A 6 -22.414 -2.271 -8.791 1.00 0.00 C ATOM 93 NE2 HIS A 6 -23.307 -1.449 -8.298 1.00 0.00 N ATOM 0 H HIS A 6 -19.405 0.181 -8.518 1.00 0.00 H new ATOM 0 HA HIS A 6 -19.904 0.768 -6.383 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -19.887 -2.247 -5.768 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -20.895 -1.024 -5.021 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -23.195 -0.262 -6.532 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -22.551 -2.840 -9.698 1.00 0.00 H new ATOM 0 HE2 HIS A 6 -24.228 -1.226 -8.674 1.00 0.00 H new ATOM 101 N ASP A 7 -17.343 0.777 -5.823 1.00 0.00 N ATOM 102 CA ASP A 7 -16.093 1.002 -5.040 1.00 0.00 C ATOM 103 C ASP A 7 -16.451 1.818 -3.779 1.00 0.00 C ATOM 104 O ASP A 7 -16.116 2.982 -3.661 1.00 0.00 O ATOM 105 CB ASP A 7 -15.086 1.764 -5.945 1.00 0.00 C ATOM 106 CG ASP A 7 -14.684 0.916 -7.175 1.00 0.00 C ATOM 107 OD1 ASP A 7 -15.585 0.508 -7.893 1.00 0.00 O ATOM 108 OD2 ASP A 7 -13.488 0.723 -7.333 1.00 0.00 O ATOM 0 H ASP A 7 -17.455 1.402 -6.621 1.00 0.00 H new ATOM 0 HA ASP A 7 -15.637 0.063 -4.726 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -15.530 2.703 -6.277 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -14.196 2.018 -5.369 1.00 0.00 H new ATOM 113 N SER A 8 -17.129 1.161 -2.871 1.00 0.00 N ATOM 114 CA SER A 8 -17.560 1.803 -1.587 1.00 0.00 C ATOM 115 C SER A 8 -16.363 2.251 -0.742 1.00 0.00 C ATOM 116 O SER A 8 -16.399 3.291 -0.112 1.00 0.00 O ATOM 117 CB SER A 8 -18.418 0.793 -0.795 1.00 0.00 C ATOM 118 OG SER A 8 -17.611 -0.373 -0.698 1.00 0.00 O ATOM 0 H SER A 8 -17.409 0.185 -2.967 1.00 0.00 H new ATOM 0 HA SER A 8 -18.140 2.696 -1.822 1.00 0.00 H new ATOM 0 HB2 SER A 8 -18.674 1.180 0.191 1.00 0.00 H new ATOM 0 HB3 SER A 8 -19.356 0.583 -1.309 1.00 0.00 H new ATOM 0 HG SER A 8 -18.095 -1.065 -0.201 1.00 0.00 H new ATOM 124 N GLY A 9 -15.340 1.438 -0.765 1.00 0.00 N ATOM 125 CA GLY A 9 -14.098 1.740 0.007 1.00 0.00 C ATOM 126 C GLY A 9 -13.284 2.774 -0.766 1.00 0.00 C ATOM 127 O GLY A 9 -13.595 3.949 -0.733 1.00 0.00 O ATOM 0 H GLY A 9 -15.312 0.566 -1.293 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -14.351 2.120 0.997 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -13.514 0.832 0.154 1.00 0.00 H new ATOM 131 N TYR A 10 -12.265 2.304 -1.441 1.00 0.00 N ATOM 132 CA TYR A 10 -11.396 3.218 -2.237 1.00 0.00 C ATOM 133 C TYR A 10 -10.464 2.441 -3.169 1.00 0.00 C ATOM 134 O TYR A 10 -10.213 1.265 -2.989 1.00 0.00 O ATOM 135 CB TYR A 10 -10.541 4.096 -1.283 1.00 0.00 C ATOM 136 CG TYR A 10 -10.523 5.537 -1.818 1.00 0.00 C ATOM 137 CD1 TYR A 10 -9.547 5.944 -2.706 1.00 0.00 C ATOM 138 CD2 TYR A 10 -11.487 6.445 -1.423 1.00 0.00 C ATOM 139 CE1 TYR A 10 -9.535 7.235 -3.189 1.00 0.00 C ATOM 140 CE2 TYR A 10 -11.474 7.734 -1.906 1.00 0.00 C ATOM 141 CZ TYR A 10 -10.498 8.140 -2.794 1.00 0.00 C ATOM 142 OH TYR A 10 -10.485 9.430 -3.280 1.00 0.00 O ATOM 0 H TYR A 10 -11.998 1.320 -1.474 1.00 0.00 H new ATOM 0 HA TYR A 10 -12.048 3.845 -2.846 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -10.956 4.073 -0.275 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -9.526 3.705 -1.219 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -8.787 5.246 -3.025 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -12.257 6.141 -0.730 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -8.765 7.540 -3.882 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -12.233 8.433 -1.588 1.00 0.00 H new ATOM 0 HH TYR A 10 -11.236 9.931 -2.898 1.00 0.00 H new ATOM 152 N GLU A 11 -9.990 3.173 -4.142 1.00 0.00 N ATOM 153 CA GLU A 11 -9.059 2.664 -5.191 1.00 0.00 C ATOM 154 C GLU A 11 -8.928 3.827 -6.164 1.00 0.00 C ATOM 155 O GLU A 11 -9.911 4.297 -6.703 1.00 0.00 O ATOM 156 CB GLU A 11 -9.648 1.438 -5.940 1.00 0.00 C ATOM 157 CG GLU A 11 -8.678 1.028 -7.086 1.00 0.00 C ATOM 158 CD GLU A 11 -9.297 1.372 -8.449 1.00 0.00 C ATOM 159 OE1 GLU A 11 -10.022 0.536 -8.966 1.00 0.00 O ATOM 160 OE2 GLU A 11 -9.006 2.465 -8.897 1.00 0.00 O ATOM 0 H GLU A 11 -10.226 4.159 -4.256 1.00 0.00 H new ATOM 0 HA GLU A 11 -8.113 2.338 -4.759 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -9.787 0.606 -5.249 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -10.629 1.682 -6.347 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -7.726 1.545 -6.969 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -8.469 -0.040 -7.032 1.00 0.00 H new ATOM 167 N VAL A 12 -7.710 4.250 -6.354 1.00 0.00 N ATOM 168 CA VAL A 12 -7.434 5.379 -7.274 1.00 0.00 C ATOM 169 C VAL A 12 -7.342 4.872 -8.712 1.00 0.00 C ATOM 170 O VAL A 12 -8.010 5.375 -9.594 1.00 0.00 O ATOM 171 CB VAL A 12 -6.134 6.026 -6.786 1.00 0.00 C ATOM 172 CG1 VAL A 12 -5.537 6.974 -7.848 1.00 0.00 C ATOM 173 CG2 VAL A 12 -6.418 6.803 -5.482 1.00 0.00 C ATOM 0 H VAL A 12 -6.885 3.854 -5.903 1.00 0.00 H new ATOM 0 HA VAL A 12 -8.233 6.121 -7.272 1.00 0.00 H new ATOM 0 HB VAL A 12 -5.403 5.239 -6.602 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -4.616 7.414 -7.466 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -5.321 6.412 -8.757 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -6.252 7.766 -8.072 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -5.498 7.267 -5.127 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -7.163 7.575 -5.673 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -6.794 6.116 -4.724 1.00 0.00 H new ATOM 183 N HIS A 13 -6.506 3.886 -8.880 1.00 0.00 N ATOM 184 CA HIS A 13 -6.286 3.259 -10.217 1.00 0.00 C ATOM 185 C HIS A 13 -5.467 1.968 -10.088 1.00 0.00 C ATOM 186 O HIS A 13 -5.228 1.295 -11.072 1.00 0.00 O ATOM 187 CB HIS A 13 -5.548 4.263 -11.145 1.00 0.00 C ATOM 188 CG HIS A 13 -6.531 4.902 -12.145 1.00 0.00 C ATOM 189 ND1 HIS A 13 -7.792 4.634 -12.260 1.00 0.00 N ATOM 190 CD2 HIS A 13 -6.304 5.869 -13.110 1.00 0.00 C ATOM 191 CE1 HIS A 13 -8.312 5.356 -13.201 1.00 0.00 C ATOM 192 NE2 HIS A 13 -7.422 6.139 -13.757 1.00 0.00 N ATOM 0 H HIS A 13 -5.951 3.477 -8.128 1.00 0.00 H new ATOM 0 HA HIS A 13 -7.255 3.006 -10.647 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -5.075 5.040 -10.545 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -4.753 3.750 -11.686 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -5.349 6.335 -13.305 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -9.352 5.317 -13.491 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -7.561 6.805 -14.517 1.00 0.00 H new ATOM 200 N HIS A 14 -5.068 1.667 -8.875 1.00 0.00 N ATOM 201 CA HIS A 14 -4.261 0.442 -8.571 1.00 0.00 C ATOM 202 C HIS A 14 -3.151 0.215 -9.605 1.00 0.00 C ATOM 203 O HIS A 14 -3.157 -0.743 -10.356 1.00 0.00 O ATOM 204 CB HIS A 14 -5.236 -0.763 -8.515 1.00 0.00 C ATOM 205 CG HIS A 14 -4.505 -1.984 -7.948 1.00 0.00 C ATOM 206 ND1 HIS A 14 -3.770 -1.986 -6.885 1.00 0.00 N ATOM 207 CD2 HIS A 14 -4.452 -3.291 -8.401 1.00 0.00 C ATOM 208 CE1 HIS A 14 -3.298 -3.174 -6.683 1.00 0.00 C ATOM 209 NE2 HIS A 14 -3.696 -4.018 -7.602 1.00 0.00 N ATOM 0 H HIS A 14 -5.276 2.239 -8.057 1.00 0.00 H new ATOM 0 HA HIS A 14 -3.756 0.564 -7.613 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -6.097 -0.519 -7.892 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -5.616 -0.984 -9.512 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -4.957 -3.661 -9.281 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -2.654 -3.437 -5.857 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -3.472 -5.010 -7.681 1.00 0.00 H new ATOM 217 N GLN A 15 -2.222 1.134 -9.593 1.00 0.00 N ATOM 218 CA GLN A 15 -1.069 1.064 -10.540 1.00 0.00 C ATOM 219 C GLN A 15 0.120 1.906 -10.073 1.00 0.00 C ATOM 220 O GLN A 15 1.095 2.091 -10.774 1.00 0.00 O ATOM 221 CB GLN A 15 -1.579 1.538 -11.917 1.00 0.00 C ATOM 222 CG GLN A 15 -2.162 2.981 -11.830 1.00 0.00 C ATOM 223 CD GLN A 15 -1.033 4.017 -11.871 1.00 0.00 C ATOM 224 OE1 GLN A 15 -0.789 4.730 -10.917 1.00 0.00 O ATOM 225 NE2 GLN A 15 -0.319 4.132 -12.957 1.00 0.00 N ATOM 0 H GLN A 15 -2.212 1.936 -8.963 1.00 0.00 H new ATOM 0 HA GLN A 15 -0.701 0.040 -10.593 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -0.763 1.515 -12.639 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -2.346 0.853 -12.280 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -2.851 3.152 -12.657 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -2.734 3.094 -10.909 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -0.516 3.538 -13.762 1.00 0.00 H new ATOM 0 HE22 GLN A 15 0.437 4.816 -13.001 1.00 0.00 H new ATOM 234 N PHE A 16 -0.024 2.380 -8.874 1.00 0.00 N ATOM 235 CA PHE A 16 1.021 3.233 -8.229 1.00 0.00 C ATOM 236 C PHE A 16 2.165 2.324 -7.797 1.00 0.00 C ATOM 237 O PHE A 16 3.322 2.593 -8.042 1.00 0.00 O ATOM 238 CB PHE A 16 0.422 3.977 -6.987 1.00 0.00 C ATOM 239 CG PHE A 16 -1.076 3.659 -6.803 1.00 0.00 C ATOM 240 CD1 PHE A 16 -2.017 4.219 -7.650 1.00 0.00 C ATOM 241 CD2 PHE A 16 -1.500 2.809 -5.797 1.00 0.00 C ATOM 242 CE1 PHE A 16 -3.356 3.933 -7.494 1.00 0.00 C ATOM 243 CE2 PHE A 16 -2.841 2.524 -5.642 1.00 0.00 C ATOM 244 CZ PHE A 16 -3.769 3.086 -6.490 1.00 0.00 C ATOM 0 H PHE A 16 -0.844 2.210 -8.292 1.00 0.00 H new ATOM 0 HA PHE A 16 1.380 3.986 -8.930 1.00 0.00 H new ATOM 0 HB2 PHE A 16 0.969 3.687 -6.090 1.00 0.00 H new ATOM 0 HB3 PHE A 16 0.554 5.052 -7.108 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -1.699 4.885 -8.439 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -0.777 2.366 -5.129 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -4.083 4.374 -8.160 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -3.163 1.859 -4.854 1.00 0.00 H new ATOM 0 HZ PHE A 16 -4.819 2.863 -6.368 1.00 0.00 H new ATOM 254 N LEU A 17 1.783 1.248 -7.163 1.00 0.00 N ATOM 255 CA LEU A 17 2.770 0.248 -6.668 1.00 0.00 C ATOM 256 C LEU A 17 3.487 -0.337 -7.883 1.00 0.00 C ATOM 257 O LEU A 17 4.655 -0.675 -7.827 1.00 0.00 O ATOM 258 CB LEU A 17 2.023 -0.856 -5.906 1.00 0.00 C ATOM 259 CG LEU A 17 1.294 -0.253 -4.669 1.00 0.00 C ATOM 260 CD1 LEU A 17 0.082 -1.136 -4.307 1.00 0.00 C ATOM 261 CD2 LEU A 17 2.259 -0.201 -3.464 1.00 0.00 C ATOM 0 H LEU A 17 0.810 1.017 -6.964 1.00 0.00 H new ATOM 0 HA LEU A 17 3.494 0.707 -5.995 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.300 -1.338 -6.564 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.725 -1.626 -5.585 1.00 0.00 H new ATOM 0 HG LEU A 17 0.959 0.756 -4.909 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -0.429 -0.715 -3.441 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -0.606 -1.174 -5.152 1.00 0.00 H new ATOM 0 HD13 LEU A 17 0.424 -2.144 -4.072 1.00 0.00 H new ATOM 0 HD21 LEU A 17 1.743 0.222 -2.602 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.598 -1.209 -3.225 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.119 0.421 -3.713 1.00 0.00 H new ATOM 273 N VAL A 18 2.734 -0.426 -8.949 1.00 0.00 N ATOM 274 CA VAL A 18 3.270 -0.973 -10.224 1.00 0.00 C ATOM 275 C VAL A 18 4.253 0.015 -10.825 1.00 0.00 C ATOM 276 O VAL A 18 5.253 -0.375 -11.386 1.00 0.00 O ATOM 277 CB VAL A 18 2.092 -1.235 -11.179 1.00 0.00 C ATOM 278 CG1 VAL A 18 2.598 -1.674 -12.574 1.00 0.00 C ATOM 279 CG2 VAL A 18 1.285 -2.378 -10.564 1.00 0.00 C ATOM 0 H VAL A 18 1.756 -0.138 -8.987 1.00 0.00 H new ATOM 0 HA VAL A 18 3.798 -1.910 -10.048 1.00 0.00 H new ATOM 0 HB VAL A 18 1.499 -0.330 -11.307 1.00 0.00 H new ATOM 0 HG11 VAL A 18 1.746 -1.853 -13.230 1.00 0.00 H new ATOM 0 HG12 VAL A 18 3.224 -0.889 -12.998 1.00 0.00 H new ATOM 0 HG13 VAL A 18 3.181 -2.590 -12.478 1.00 0.00 H new ATOM 0 HG21 VAL A 18 0.432 -2.607 -11.204 1.00 0.00 H new ATOM 0 HG22 VAL A 18 1.917 -3.261 -10.472 1.00 0.00 H new ATOM 0 HG23 VAL A 18 0.929 -2.082 -9.577 1.00 0.00 H new ATOM 289 N PHE A 19 3.949 1.277 -10.697 1.00 0.00 N ATOM 290 CA PHE A 19 4.870 2.310 -11.254 1.00 0.00 C ATOM 291 C PHE A 19 6.168 2.187 -10.444 1.00 0.00 C ATOM 292 O PHE A 19 7.260 2.161 -10.971 1.00 0.00 O ATOM 293 CB PHE A 19 4.225 3.699 -11.077 1.00 0.00 C ATOM 294 CG PHE A 19 4.940 4.712 -11.983 1.00 0.00 C ATOM 295 CD1 PHE A 19 4.745 4.686 -13.353 1.00 0.00 C ATOM 296 CD2 PHE A 19 5.789 5.663 -11.443 1.00 0.00 C ATOM 297 CE1 PHE A 19 5.387 5.593 -14.170 1.00 0.00 C ATOM 298 CE2 PHE A 19 6.432 6.570 -12.261 1.00 0.00 C ATOM 299 CZ PHE A 19 6.231 6.536 -13.625 1.00 0.00 C ATOM 0 H PHE A 19 3.113 1.636 -10.236 1.00 0.00 H new ATOM 0 HA PHE A 19 5.069 2.176 -12.317 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.165 3.655 -11.328 1.00 0.00 H new ATOM 0 HB3 PHE A 19 4.293 4.014 -10.036 1.00 0.00 H new ATOM 0 HD1 PHE A 19 4.085 3.949 -13.786 1.00 0.00 H new ATOM 0 HD2 PHE A 19 5.949 5.695 -10.375 1.00 0.00 H new ATOM 0 HE1 PHE A 19 5.228 5.564 -15.238 1.00 0.00 H new ATOM 0 HE2 PHE A 19 7.094 7.308 -11.832 1.00 0.00 H new ATOM 0 HZ PHE A 19 6.734 7.247 -14.264 1.00 0.00 H new ATOM 309 N PHE A 20 5.990 2.089 -9.156 1.00 0.00 N ATOM 310 CA PHE A 20 7.137 1.961 -8.220 1.00 0.00 C ATOM 311 C PHE A 20 7.864 0.639 -8.486 1.00 0.00 C ATOM 312 O PHE A 20 8.954 0.430 -7.999 1.00 0.00 O ATOM 313 CB PHE A 20 6.597 2.005 -6.777 1.00 0.00 C ATOM 314 CG PHE A 20 7.762 2.231 -5.797 1.00 0.00 C ATOM 315 CD1 PHE A 20 8.258 3.504 -5.581 1.00 0.00 C ATOM 316 CD2 PHE A 20 8.329 1.165 -5.124 1.00 0.00 C ATOM 317 CE1 PHE A 20 9.304 3.707 -4.705 1.00 0.00 C ATOM 318 CE2 PHE A 20 9.376 1.367 -4.248 1.00 0.00 C ATOM 319 CZ PHE A 20 9.863 2.638 -4.038 1.00 0.00 C ATOM 0 H PHE A 20 5.075 2.093 -8.705 1.00 0.00 H new ATOM 0 HA PHE A 20 7.844 2.778 -8.365 1.00 0.00 H new ATOM 0 HB2 PHE A 20 5.864 2.805 -6.677 1.00 0.00 H new ATOM 0 HB3 PHE A 20 6.085 1.072 -6.541 1.00 0.00 H new ATOM 0 HD1 PHE A 20 7.823 4.345 -6.102 1.00 0.00 H new ATOM 0 HD2 PHE A 20 7.950 0.167 -5.285 1.00 0.00 H new ATOM 0 HE1 PHE A 20 9.685 4.704 -4.542 1.00 0.00 H new ATOM 0 HE2 PHE A 20 9.814 0.528 -3.727 1.00 0.00 H new ATOM 0 HZ PHE A 20 10.682 2.797 -3.352 1.00 0.00 H new ATOM 329 N ALA A 21 7.244 -0.226 -9.249 1.00 0.00 N ATOM 330 CA ALA A 21 7.876 -1.531 -9.560 1.00 0.00 C ATOM 331 C ALA A 21 8.594 -1.578 -10.916 1.00 0.00 C ATOM 332 O ALA A 21 9.680 -2.111 -11.023 1.00 0.00 O ATOM 333 CB ALA A 21 6.762 -2.565 -9.483 1.00 0.00 C ATOM 0 H ALA A 21 6.326 -0.078 -9.668 1.00 0.00 H new ATOM 0 HA ALA A 21 8.672 -1.727 -8.842 1.00 0.00 H new ATOM 0 HB1 ALA A 21 7.167 -3.553 -9.704 1.00 0.00 H new ATOM 0 HB2 ALA A 21 6.333 -2.564 -8.481 1.00 0.00 H new ATOM 0 HB3 ALA A 21 5.987 -2.320 -10.209 1.00 0.00 H new ATOM 339 N GLU A 22 7.960 -1.020 -11.908 1.00 0.00 N ATOM 340 CA GLU A 22 8.520 -0.982 -13.289 1.00 0.00 C ATOM 341 C GLU A 22 9.648 0.041 -13.425 1.00 0.00 C ATOM 342 O GLU A 22 10.564 -0.142 -14.204 1.00 0.00 O ATOM 343 CB GLU A 22 7.365 -0.653 -14.275 1.00 0.00 C ATOM 344 CG GLU A 22 6.713 0.724 -13.966 1.00 0.00 C ATOM 345 CD GLU A 22 7.120 1.812 -14.984 1.00 0.00 C ATOM 346 OE1 GLU A 22 8.290 1.862 -15.333 1.00 0.00 O ATOM 347 OE2 GLU A 22 6.225 2.552 -15.358 1.00 0.00 O ATOM 0 H GLU A 22 7.047 -0.574 -11.816 1.00 0.00 H new ATOM 0 HA GLU A 22 8.954 -1.955 -13.520 1.00 0.00 H new ATOM 0 HB2 GLU A 22 7.748 -0.652 -15.295 1.00 0.00 H new ATOM 0 HB3 GLU A 22 6.607 -1.434 -14.220 1.00 0.00 H new ATOM 0 HG2 GLU A 22 5.628 0.617 -13.967 1.00 0.00 H new ATOM 0 HG3 GLU A 22 7.001 1.042 -12.964 1.00 0.00 H new ATOM 354 N ASP A 23 9.537 1.090 -12.654 1.00 0.00 N ATOM 355 CA ASP A 23 10.555 2.175 -12.675 1.00 0.00 C ATOM 356 C ASP A 23 11.746 1.818 -11.789 1.00 0.00 C ATOM 357 O ASP A 23 12.873 1.767 -12.241 1.00 0.00 O ATOM 358 CB ASP A 23 9.897 3.471 -12.182 1.00 0.00 C ATOM 359 CG ASP A 23 8.915 3.990 -13.247 1.00 0.00 C ATOM 360 OD1 ASP A 23 9.396 4.507 -14.242 1.00 0.00 O ATOM 361 OD2 ASP A 23 7.730 3.841 -13.010 1.00 0.00 O ATOM 0 H ASP A 23 8.769 1.241 -12.000 1.00 0.00 H new ATOM 0 HA ASP A 23 10.925 2.307 -13.692 1.00 0.00 H new ATOM 0 HB2 ASP A 23 9.370 3.290 -11.245 1.00 0.00 H new ATOM 0 HB3 ASP A 23 10.659 4.223 -11.979 1.00 0.00 H new ATOM 366 N VAL A 24 11.433 1.580 -10.544 1.00 0.00 N ATOM 367 CA VAL A 24 12.479 1.215 -9.538 1.00 0.00 C ATOM 368 C VAL A 24 13.048 -0.157 -9.919 1.00 0.00 C ATOM 369 O VAL A 24 14.230 -0.293 -10.172 1.00 0.00 O ATOM 370 CB VAL A 24 11.844 1.163 -8.135 1.00 0.00 C ATOM 371 CG1 VAL A 24 12.943 1.100 -7.055 1.00 0.00 C ATOM 372 CG2 VAL A 24 10.945 2.401 -7.880 1.00 0.00 C ATOM 0 H VAL A 24 10.484 1.623 -10.174 1.00 0.00 H new ATOM 0 HA VAL A 24 13.279 1.955 -9.527 1.00 0.00 H new ATOM 0 HB VAL A 24 11.226 0.267 -8.083 1.00 0.00 H new ATOM 0 HG11 VAL A 24 12.482 1.064 -6.068 1.00 0.00 H new ATOM 0 HG12 VAL A 24 13.550 0.207 -7.205 1.00 0.00 H new ATOM 0 HG13 VAL A 24 13.575 1.985 -7.127 1.00 0.00 H new ATOM 0 HG21 VAL A 24 10.511 2.336 -6.882 1.00 0.00 H new ATOM 0 HG22 VAL A 24 11.545 3.308 -7.957 1.00 0.00 H new ATOM 0 HG23 VAL A 24 10.147 2.430 -8.622 1.00 0.00 H new ATOM 382 N GLY A 25 12.174 -1.129 -9.947 1.00 0.00 N ATOM 383 CA GLY A 25 12.585 -2.518 -10.305 1.00 0.00 C ATOM 384 C GLY A 25 12.745 -2.597 -11.827 1.00 0.00 C ATOM 385 O GLY A 25 12.035 -1.933 -12.557 1.00 0.00 O ATOM 0 H GLY A 25 11.183 -1.018 -9.735 1.00 0.00 H new ATOM 0 HA2 GLY A 25 13.522 -2.776 -9.811 1.00 0.00 H new ATOM 0 HA3 GLY A 25 11.838 -3.235 -9.964 1.00 0.00 H new ATOM 389 N SER A 26 13.674 -3.409 -12.258 1.00 0.00 N ATOM 390 CA SER A 26 13.937 -3.580 -13.719 1.00 0.00 C ATOM 391 C SER A 26 14.762 -4.847 -13.952 1.00 0.00 C ATOM 392 O SER A 26 14.533 -5.578 -14.896 1.00 0.00 O ATOM 393 CB SER A 26 14.701 -2.345 -14.249 1.00 0.00 C ATOM 394 OG SER A 26 15.762 -2.147 -13.325 1.00 0.00 O ATOM 0 H SER A 26 14.271 -3.970 -11.651 1.00 0.00 H new ATOM 0 HA SER A 26 12.991 -3.674 -14.252 1.00 0.00 H new ATOM 0 HB2 SER A 26 15.081 -2.518 -15.256 1.00 0.00 H new ATOM 0 HB3 SER A 26 14.052 -1.471 -14.299 1.00 0.00 H new ATOM 0 HG SER A 26 16.296 -1.373 -13.601 1.00 0.00 H new ATOM 400 N ASN A 27 15.701 -5.053 -13.065 1.00 0.00 N ATOM 401 CA ASN A 27 16.602 -6.245 -13.139 1.00 0.00 C ATOM 402 C ASN A 27 15.960 -7.434 -12.397 1.00 0.00 C ATOM 403 O ASN A 27 16.608 -8.148 -11.655 1.00 0.00 O ATOM 404 CB ASN A 27 17.957 -5.847 -12.508 1.00 0.00 C ATOM 405 CG ASN A 27 19.052 -6.804 -13.000 1.00 0.00 C ATOM 406 OD1 ASN A 27 19.631 -6.617 -14.051 1.00 0.00 O ATOM 407 ND2 ASN A 27 19.364 -7.839 -12.271 1.00 0.00 N ATOM 0 H ASN A 27 15.886 -4.433 -12.276 1.00 0.00 H new ATOM 0 HA ASN A 27 16.759 -6.556 -14.172 1.00 0.00 H new ATOM 0 HB2 ASN A 27 18.208 -4.821 -12.777 1.00 0.00 H new ATOM 0 HB3 ASN A 27 17.889 -5.884 -11.421 1.00 0.00 H new ATOM 0 HD21 ASN A 27 20.089 -8.484 -12.585 1.00 0.00 H new ATOM 0 HD22 ASN A 27 18.883 -8.004 -11.387 1.00 0.00 H new ATOM 414 N LYS A 28 14.683 -7.608 -12.633 1.00 0.00 N ATOM 415 CA LYS A 28 13.921 -8.721 -11.986 1.00 0.00 C ATOM 416 C LYS A 28 14.404 -10.080 -12.529 1.00 0.00 C ATOM 417 O LYS A 28 14.538 -10.169 -13.740 1.00 0.00 O ATOM 418 CB LYS A 28 12.413 -8.532 -12.285 1.00 0.00 C ATOM 419 CG LYS A 28 11.764 -7.573 -11.249 1.00 0.00 C ATOM 420 CD LYS A 28 11.984 -6.089 -11.640 1.00 0.00 C ATOM 421 CE LYS A 28 11.137 -5.719 -12.883 1.00 0.00 C ATOM 422 NZ LYS A 28 10.511 -4.377 -12.701 1.00 0.00 N ATOM 423 OXT LYS A 28 14.613 -10.952 -11.702 1.00 0.00 O ATOM 0 H LYS A 28 14.129 -7.018 -13.254 1.00 0.00 H new ATOM 0 HA LYS A 28 14.087 -8.704 -10.909 1.00 0.00 H new ATOM 0 HB2 LYS A 28 12.284 -8.131 -13.290 1.00 0.00 H new ATOM 0 HB3 LYS A 28 11.908 -9.498 -12.260 1.00 0.00 H new ATOM 0 HG2 LYS A 28 10.696 -7.778 -11.179 1.00 0.00 H new ATOM 0 HG3 LYS A 28 12.189 -7.758 -10.263 1.00 0.00 H new ATOM 0 HD2 LYS A 28 11.714 -5.444 -10.804 1.00 0.00 H new ATOM 0 HD3 LYS A 28 13.040 -5.915 -11.848 1.00 0.00 H new ATOM 0 HE2 LYS A 28 11.766 -5.717 -13.773 1.00 0.00 H new ATOM 0 HE3 LYS A 28 10.363 -6.470 -13.041 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 9.534 -4.399 -13.056 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 10.507 -4.130 -11.691 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 11.056 -3.665 -13.229 1.00 0.00 H new TER 437 LYS A 28