USER MOD reduce.3.24.130724 H: found=0, std=0, add=483, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 481 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 1 MET CE :methyl -170:sc= -1.78! (180deg=-1.25) USER MOD Set 1.2: A 45 HIS : no HD1:sc= -0.894 K(o=-2.7,f=-1.5) USER MOD Single : A 1 MET N :NH3+ 172:sc= 0.314 (180deg=0.243) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= -0.0043 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0.039 USER MOD Single : A 16 THR OG1 : rot -170:sc= 0.674 USER MOD Single : A 18 SER OG : rot 180:sc= -2.81! USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 ASN : amide:sc= -0.85 K(o=-0.85,f=-0.32) USER MOD Single : A 24 LYS NZ :NH3+ 174:sc= 1.15 (180deg=1.11) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 GLN : amide:sc= -0.931 K(o=-0.93,f=-6.1!) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 THR OG1 : rot 137:sc= -1.03 USER MOD Single : A 37 LYS NZ :NH3+ -137:sc= 1.23 (180deg=0.72) USER MOD Single : A 39 MET CE :methyl -150:sc= -5.26! (180deg=-7.35!) USER MOD Single : A 46 ASN : amide:sc= -0.152 X(o=-0.15,f=-0.14) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 HIS : no HD1:sc= -0.638 K(o=-0.64,f=-2.2) USER MOD Single : A 50 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 59 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -1.602 13.235 2.232 1.00 0.00 N ATOM 2 CA MET A 1 -1.253 11.795 2.440 1.00 0.00 C ATOM 3 C MET A 1 -0.932 11.081 1.109 1.00 0.00 C ATOM 4 O MET A 1 -1.132 9.884 0.992 1.00 0.00 O ATOM 5 CB MET A 1 -2.410 11.113 3.187 1.00 0.00 C ATOM 6 CG MET A 1 -1.856 10.226 4.303 1.00 0.00 C ATOM 7 SD MET A 1 -0.875 11.216 5.461 1.00 0.00 S ATOM 8 CE MET A 1 0.669 10.277 5.327 1.00 0.00 C ATOM 0 H1 MET A 1 -1.941 13.643 3.127 1.00 0.00 H new ATOM 0 H2 MET A 1 -0.759 13.754 1.912 1.00 0.00 H new ATOM 0 H3 MET A 1 -2.349 13.311 1.512 1.00 0.00 H new ATOM 0 HA MET A 1 -0.346 11.729 3.040 1.00 0.00 H new ATOM 0 HB2 MET A 1 -3.078 11.866 3.606 1.00 0.00 H new ATOM 0 HB3 MET A 1 -3.000 10.514 2.493 1.00 0.00 H new ATOM 0 HG2 MET A 1 -2.676 9.740 4.832 1.00 0.00 H new ATOM 0 HG3 MET A 1 -1.239 9.435 3.876 1.00 0.00 H new ATOM 0 HE1 MET A 1 1.365 10.610 6.097 1.00 0.00 H new ATOM 0 HE2 MET A 1 0.462 9.215 5.460 1.00 0.00 H new ATOM 0 HE3 MET A 1 1.110 10.440 4.344 1.00 0.00 H new ATOM 20 N LYS A 2 -0.435 11.796 0.117 1.00 0.00 N ATOM 21 CA LYS A 2 -0.083 11.210 -1.218 1.00 0.00 C ATOM 22 C LYS A 2 0.883 10.023 -1.096 1.00 0.00 C ATOM 23 O LYS A 2 1.621 9.892 -0.138 1.00 0.00 O ATOM 24 CB LYS A 2 0.572 12.269 -2.113 1.00 0.00 C ATOM 25 CG LYS A 2 -0.468 13.301 -2.569 1.00 0.00 C ATOM 26 CD LYS A 2 0.215 14.640 -2.864 1.00 0.00 C ATOM 27 CE LYS A 2 1.062 14.537 -4.138 1.00 0.00 C ATOM 28 NZ LYS A 2 1.590 15.882 -4.511 1.00 0.00 N ATOM 0 H LYS A 2 -0.254 12.798 0.186 1.00 0.00 H new ATOM 0 HA LYS A 2 -1.017 10.860 -1.657 1.00 0.00 H new ATOM 0 HB2 LYS A 2 1.375 12.768 -1.570 1.00 0.00 H new ATOM 0 HB3 LYS A 2 1.024 11.791 -2.982 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -0.982 12.942 -3.461 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -1.225 13.432 -1.796 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -0.536 15.421 -2.981 1.00 0.00 H new ATOM 0 HD3 LYS A 2 0.845 14.927 -2.022 1.00 0.00 H new ATOM 0 HE2 LYS A 2 1.888 13.844 -3.980 1.00 0.00 H new ATOM 0 HE3 LYS A 2 0.460 14.135 -4.953 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 2.163 15.803 -5.375 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 0.796 16.532 -4.680 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 2.180 16.250 -3.738 1.00 0.00 H new ATOM 42 N LEU A 3 0.861 9.169 -2.091 1.00 0.00 N ATOM 43 CA LEU A 3 1.731 7.949 -2.152 1.00 0.00 C ATOM 44 C LEU A 3 3.198 8.277 -1.831 1.00 0.00 C ATOM 45 O LEU A 3 3.834 7.545 -1.096 1.00 0.00 O ATOM 46 CB LEU A 3 1.671 7.372 -3.573 1.00 0.00 C ATOM 47 CG LEU A 3 1.365 5.872 -3.560 1.00 0.00 C ATOM 48 CD1 LEU A 3 1.374 5.346 -4.997 1.00 0.00 C ATOM 49 CD2 LEU A 3 2.428 5.125 -2.750 1.00 0.00 C ATOM 0 H LEU A 3 0.248 9.273 -2.899 1.00 0.00 H new ATOM 0 HA LEU A 3 1.364 7.237 -1.412 1.00 0.00 H new ATOM 0 HB2 LEU A 3 0.906 7.895 -4.147 1.00 0.00 H new ATOM 0 HB3 LEU A 3 2.622 7.546 -4.077 1.00 0.00 H new ATOM 0 HG LEU A 3 0.387 5.711 -3.105 1.00 0.00 H new ATOM 0 HD11 LEU A 3 1.157 4.278 -4.995 1.00 0.00 H new ATOM 0 HD12 LEU A 3 0.617 5.869 -5.581 1.00 0.00 H new ATOM 0 HD13 LEU A 3 2.355 5.516 -5.440 1.00 0.00 H new ATOM 0 HD21 LEU A 3 2.201 4.059 -2.747 1.00 0.00 H new ATOM 0 HD22 LEU A 3 3.408 5.286 -3.200 1.00 0.00 H new ATOM 0 HD23 LEU A 3 2.433 5.498 -1.726 1.00 0.00 H new ATOM 61 N ASP A 4 3.708 9.358 -2.381 1.00 0.00 N ATOM 62 CA ASP A 4 5.123 9.803 -2.165 1.00 0.00 C ATOM 63 C ASP A 4 5.448 9.980 -0.672 1.00 0.00 C ATOM 64 O ASP A 4 6.453 9.469 -0.205 1.00 0.00 O ATOM 65 CB ASP A 4 5.338 11.132 -2.904 1.00 0.00 C ATOM 66 CG ASP A 4 6.419 11.015 -3.985 1.00 0.00 C ATOM 67 OD1 ASP A 4 7.566 10.760 -3.650 1.00 0.00 O ATOM 68 OD2 ASP A 4 6.077 11.186 -5.145 1.00 0.00 O ATOM 0 H ASP A 4 3.176 9.973 -2.996 1.00 0.00 H new ATOM 0 HA ASP A 4 5.790 9.034 -2.554 1.00 0.00 H new ATOM 0 HB2 ASP A 4 4.401 11.450 -3.361 1.00 0.00 H new ATOM 0 HB3 ASP A 4 5.622 11.904 -2.189 1.00 0.00 H new ATOM 73 N GLU A 5 4.623 10.689 0.072 1.00 0.00 N ATOM 74 CA GLU A 5 4.869 10.909 1.529 1.00 0.00 C ATOM 75 C GLU A 5 4.701 9.608 2.321 1.00 0.00 C ATOM 76 O GLU A 5 5.460 9.355 3.235 1.00 0.00 O ATOM 77 CB GLU A 5 3.966 12.041 2.012 1.00 0.00 C ATOM 78 CG GLU A 5 2.530 11.628 2.325 1.00 0.00 C ATOM 79 CD GLU A 5 1.672 12.884 2.533 1.00 0.00 C ATOM 80 OE1 GLU A 5 1.290 13.510 1.555 1.00 0.00 O ATOM 81 OE2 GLU A 5 1.399 13.208 3.677 1.00 0.00 O ATOM 0 H GLU A 5 3.775 11.130 -0.282 1.00 0.00 H new ATOM 0 HA GLU A 5 5.902 11.213 1.698 1.00 0.00 H new ATOM 0 HB2 GLU A 5 4.406 12.480 2.907 1.00 0.00 H new ATOM 0 HB3 GLU A 5 3.947 12.821 1.251 1.00 0.00 H new ATOM 0 HG2 GLU A 5 2.126 11.029 1.509 1.00 0.00 H new ATOM 0 HG3 GLU A 5 2.506 11.005 3.219 1.00 0.00 H new ATOM 88 N ILE A 6 3.734 8.796 1.963 1.00 0.00 N ATOM 89 CA ILE A 6 3.466 7.484 2.635 1.00 0.00 C ATOM 90 C ILE A 6 4.729 6.609 2.502 1.00 0.00 C ATOM 91 O ILE A 6 5.053 5.854 3.404 1.00 0.00 O ATOM 92 CB ILE A 6 2.308 6.780 1.910 1.00 0.00 C ATOM 93 CG1 ILE A 6 1.050 7.672 1.893 1.00 0.00 C ATOM 94 CG2 ILE A 6 2.018 5.419 2.552 1.00 0.00 C ATOM 95 CD1 ILE A 6 0.026 7.285 2.963 1.00 0.00 C ATOM 0 H ILE A 6 3.092 9.000 1.197 1.00 0.00 H new ATOM 0 HA ILE A 6 3.211 7.640 3.683 1.00 0.00 H new ATOM 0 HB ILE A 6 2.604 6.606 0.876 1.00 0.00 H new ATOM 0 HG12 ILE A 6 1.346 8.711 2.041 1.00 0.00 H new ATOM 0 HG13 ILE A 6 0.581 7.611 0.911 1.00 0.00 H new ATOM 0 HG21 ILE A 6 1.195 4.936 2.025 1.00 0.00 H new ATOM 0 HG22 ILE A 6 2.907 4.791 2.491 1.00 0.00 H new ATOM 0 HG23 ILE A 6 1.745 5.561 3.598 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -0.836 7.950 2.899 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -0.297 6.256 2.803 1.00 0.00 H new ATOM 0 HD13 ILE A 6 0.480 7.373 3.950 1.00 0.00 H new ATOM 107 N ALA A 7 5.413 6.727 1.382 1.00 0.00 N ATOM 108 CA ALA A 7 6.657 5.948 1.105 1.00 0.00 C ATOM 109 C ALA A 7 7.797 6.455 1.994 1.00 0.00 C ATOM 110 O ALA A 7 8.441 5.659 2.651 1.00 0.00 O ATOM 111 CB ALA A 7 7.041 6.106 -0.370 1.00 0.00 C ATOM 0 H ALA A 7 5.144 7.356 0.625 1.00 0.00 H new ATOM 0 HA ALA A 7 6.479 4.895 1.322 1.00 0.00 H new ATOM 0 HB1 ALA A 7 7.949 5.538 -0.573 1.00 0.00 H new ATOM 0 HB2 ALA A 7 6.232 5.734 -0.998 1.00 0.00 H new ATOM 0 HB3 ALA A 7 7.216 7.159 -0.590 1.00 0.00 H new ATOM 117 N ARG A 8 8.036 7.748 2.010 1.00 0.00 N ATOM 118 CA ARG A 8 9.129 8.335 2.849 1.00 0.00 C ATOM 119 C ARG A 8 8.797 8.249 4.351 1.00 0.00 C ATOM 120 O ARG A 8 9.701 8.187 5.166 1.00 0.00 O ATOM 121 CB ARG A 8 9.405 9.777 2.395 1.00 0.00 C ATOM 122 CG ARG A 8 8.312 10.740 2.864 1.00 0.00 C ATOM 123 CD ARG A 8 8.824 11.561 4.050 1.00 0.00 C ATOM 124 NE ARG A 8 9.120 12.944 3.583 1.00 0.00 N ATOM 125 CZ ARG A 8 8.170 13.838 3.575 1.00 0.00 C ATOM 126 NH1 ARG A 8 7.764 14.358 4.705 1.00 0.00 N ATOM 127 NH2 ARG A 8 7.640 14.202 2.435 1.00 0.00 N ATOM 0 H ARG A 8 7.509 8.431 1.466 1.00 0.00 H new ATOM 0 HA ARG A 8 10.039 7.752 2.707 1.00 0.00 H new ATOM 0 HB2 ARG A 8 10.369 10.103 2.786 1.00 0.00 H new ATOM 0 HB3 ARG A 8 9.475 9.809 1.308 1.00 0.00 H new ATOM 0 HG2 ARG A 8 8.023 11.403 2.048 1.00 0.00 H new ATOM 0 HG3 ARG A 8 7.421 10.182 3.153 1.00 0.00 H new ATOM 0 HD2 ARG A 8 8.078 11.582 4.845 1.00 0.00 H new ATOM 0 HD3 ARG A 8 9.721 11.103 4.467 1.00 0.00 H new ATOM 0 HE ARG A 8 10.059 13.191 3.271 1.00 0.00 H new ATOM 0 HH11 ARG A 8 8.190 14.064 5.584 1.00 0.00 H new ATOM 0 HH12 ARG A 8 7.022 15.058 4.707 1.00 0.00 H new ATOM 0 HH21 ARG A 8 7.970 13.787 1.564 1.00 0.00 H new ATOM 0 HH22 ARG A 8 6.897 14.900 2.418 1.00 0.00 H new ATOM 141 N LEU A 9 7.528 8.240 4.707 1.00 0.00 N ATOM 142 CA LEU A 9 7.084 8.151 6.128 1.00 0.00 C ATOM 143 C LEU A 9 7.209 6.691 6.581 1.00 0.00 C ATOM 144 O LEU A 9 7.646 6.429 7.686 1.00 0.00 O ATOM 145 CB LEU A 9 5.621 8.603 6.223 1.00 0.00 C ATOM 146 CG LEU A 9 5.544 10.069 6.654 1.00 0.00 C ATOM 147 CD1 LEU A 9 4.113 10.586 6.493 1.00 0.00 C ATOM 148 CD2 LEU A 9 5.964 10.199 8.120 1.00 0.00 C ATOM 0 H LEU A 9 6.759 8.293 4.039 1.00 0.00 H new ATOM 0 HA LEU A 9 7.697 8.789 6.764 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.130 8.475 5.258 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.086 7.978 6.938 1.00 0.00 H new ATOM 0 HG LEU A 9 6.214 10.657 6.027 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.067 11.630 6.802 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.811 10.503 5.449 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.440 9.994 7.113 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.908 11.244 8.423 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.297 9.604 8.744 1.00 0.00 H new ATOM 0 HD23 LEU A 9 6.987 9.841 8.239 1.00 0.00 H new ATOM 160 N ALA A 10 6.833 5.760 5.729 1.00 0.00 N ATOM 161 CA ALA A 10 6.914 4.303 6.054 1.00 0.00 C ATOM 162 C ALA A 10 8.373 3.840 5.928 1.00 0.00 C ATOM 163 O ALA A 10 8.862 3.113 6.774 1.00 0.00 O ATOM 164 CB ALA A 10 6.051 3.500 5.078 1.00 0.00 C ATOM 0 H ALA A 10 6.465 5.960 4.799 1.00 0.00 H new ATOM 0 HA ALA A 10 6.554 4.142 7.070 1.00 0.00 H new ATOM 0 HB1 ALA A 10 6.116 2.440 5.322 1.00 0.00 H new ATOM 0 HB2 ALA A 10 5.014 3.827 5.155 1.00 0.00 H new ATOM 0 HB3 ALA A 10 6.407 3.660 4.060 1.00 0.00 H new ATOM 170 N GLY A 11 9.047 4.267 4.882 1.00 0.00 N ATOM 171 CA GLY A 11 10.473 3.902 4.636 1.00 0.00 C ATOM 172 C GLY A 11 10.685 3.110 3.339 1.00 0.00 C ATOM 173 O GLY A 11 11.574 2.276 3.298 1.00 0.00 O ATOM 0 H GLY A 11 8.647 4.875 4.167 1.00 0.00 H new ATOM 0 HA2 GLY A 11 11.072 4.812 4.599 1.00 0.00 H new ATOM 0 HA3 GLY A 11 10.840 3.313 5.477 1.00 0.00 H new ATOM 177 N VAL A 12 9.910 3.355 2.309 1.00 0.00 N ATOM 178 CA VAL A 12 10.062 2.630 1.001 1.00 0.00 C ATOM 179 C VAL A 12 9.966 3.624 -0.173 1.00 0.00 C ATOM 180 O VAL A 12 10.196 4.808 0.009 1.00 0.00 O ATOM 181 CB VAL A 12 9.051 1.473 0.846 1.00 0.00 C ATOM 182 CG1 VAL A 12 9.024 0.581 2.081 1.00 0.00 C ATOM 183 CG2 VAL A 12 7.620 1.957 0.592 1.00 0.00 C ATOM 0 H VAL A 12 9.159 4.045 2.319 1.00 0.00 H new ATOM 0 HA VAL A 12 11.051 2.173 0.991 1.00 0.00 H new ATOM 0 HB VAL A 12 9.398 0.914 -0.023 1.00 0.00 H new ATOM 0 HG11 VAL A 12 8.301 -0.221 1.934 1.00 0.00 H new ATOM 0 HG12 VAL A 12 10.013 0.153 2.242 1.00 0.00 H new ATOM 0 HG13 VAL A 12 8.738 1.172 2.951 1.00 0.00 H new ATOM 0 HG21 VAL A 12 6.957 1.097 0.492 1.00 0.00 H new ATOM 0 HG22 VAL A 12 7.291 2.574 1.428 1.00 0.00 H new ATOM 0 HG23 VAL A 12 7.592 2.545 -0.325 1.00 0.00 H new ATOM 193 N SER A 13 9.628 3.166 -1.361 1.00 0.00 N ATOM 194 CA SER A 13 9.506 4.054 -2.557 1.00 0.00 C ATOM 195 C SER A 13 8.027 4.234 -2.925 1.00 0.00 C ATOM 196 O SER A 13 7.143 3.602 -2.366 1.00 0.00 O ATOM 197 CB SER A 13 10.265 3.428 -3.732 1.00 0.00 C ATOM 198 OG SER A 13 10.476 4.412 -4.739 1.00 0.00 O ATOM 0 H SER A 13 9.427 2.184 -1.550 1.00 0.00 H new ATOM 0 HA SER A 13 9.933 5.031 -2.329 1.00 0.00 H new ATOM 0 HB2 SER A 13 11.221 3.031 -3.391 1.00 0.00 H new ATOM 0 HB3 SER A 13 9.699 2.591 -4.140 1.00 0.00 H new ATOM 0 HG SER A 13 10.963 4.013 -5.490 1.00 0.00 H new ATOM 204 N ARG A 14 7.778 5.107 -3.877 1.00 0.00 N ATOM 205 CA ARG A 14 6.402 5.410 -4.365 1.00 0.00 C ATOM 206 C ARG A 14 5.638 4.123 -4.711 1.00 0.00 C ATOM 207 O ARG A 14 4.482 4.018 -4.363 1.00 0.00 O ATOM 208 CB ARG A 14 6.519 6.301 -5.603 1.00 0.00 C ATOM 209 CG ARG A 14 6.746 7.760 -5.191 1.00 0.00 C ATOM 210 CD ARG A 14 7.226 8.566 -6.403 1.00 0.00 C ATOM 211 NE ARG A 14 6.057 8.979 -7.234 1.00 0.00 N ATOM 212 CZ ARG A 14 6.166 9.060 -8.534 1.00 0.00 C ATOM 213 NH1 ARG A 14 6.597 10.167 -9.084 1.00 0.00 N ATOM 214 NH2 ARG A 14 5.840 8.031 -9.273 1.00 0.00 N ATOM 0 H ARG A 14 8.508 5.640 -4.350 1.00 0.00 H new ATOM 0 HA ARG A 14 5.844 5.920 -3.579 1.00 0.00 H new ATOM 0 HB2 ARG A 14 7.345 5.960 -6.228 1.00 0.00 H new ATOM 0 HB3 ARG A 14 5.612 6.223 -6.203 1.00 0.00 H new ATOM 0 HG2 ARG A 14 5.822 8.186 -4.800 1.00 0.00 H new ATOM 0 HG3 ARG A 14 7.484 7.812 -4.391 1.00 0.00 H new ATOM 0 HD2 ARG A 14 7.776 9.446 -6.070 1.00 0.00 H new ATOM 0 HD3 ARG A 14 7.914 7.967 -7.000 1.00 0.00 H new ATOM 0 HE ARG A 14 5.168 9.199 -6.785 1.00 0.00 H new ATOM 0 HH11 ARG A 14 6.847 10.964 -8.498 1.00 0.00 H new ATOM 0 HH12 ARG A 14 6.683 10.233 -10.098 1.00 0.00 H new ATOM 0 HH21 ARG A 14 5.504 7.174 -8.834 1.00 0.00 H new ATOM 0 HH22 ARG A 14 5.922 8.086 -10.288 1.00 0.00 H new ATOM 228 N THR A 15 6.253 3.170 -5.377 1.00 0.00 N ATOM 229 CA THR A 15 5.549 1.904 -5.738 1.00 0.00 C ATOM 230 C THR A 15 5.592 0.894 -4.594 1.00 0.00 C ATOM 231 O THR A 15 4.587 0.270 -4.324 1.00 0.00 O ATOM 232 CB THR A 15 6.137 1.205 -6.965 1.00 0.00 C ATOM 233 OG1 THR A 15 7.288 1.873 -7.470 1.00 0.00 O ATOM 234 CG2 THR A 15 5.070 1.126 -8.054 1.00 0.00 C ATOM 0 H THR A 15 7.223 3.221 -5.687 1.00 0.00 H new ATOM 0 HA THR A 15 4.528 2.216 -5.956 1.00 0.00 H new ATOM 0 HB THR A 15 6.451 0.206 -6.661 1.00 0.00 H new ATOM 0 HG1 THR A 15 7.630 1.390 -8.251 1.00 0.00 H new ATOM 0 HG21 THR A 15 5.482 0.629 -8.932 1.00 0.00 H new ATOM 0 HG22 THR A 15 4.215 0.560 -7.685 1.00 0.00 H new ATOM 0 HG23 THR A 15 4.750 2.133 -8.324 1.00 0.00 H new ATOM 242 N THR A 16 6.716 0.734 -3.934 1.00 0.00 N ATOM 243 CA THR A 16 6.825 -0.238 -2.802 1.00 0.00 C ATOM 244 C THR A 16 5.767 0.096 -1.757 1.00 0.00 C ATOM 245 O THR A 16 5.153 -0.790 -1.192 1.00 0.00 O ATOM 246 CB THR A 16 8.196 -0.254 -2.117 1.00 0.00 C ATOM 247 OG1 THR A 16 9.108 0.682 -2.689 1.00 0.00 O ATOM 248 CG2 THR A 16 8.777 -1.670 -2.157 1.00 0.00 C ATOM 0 H THR A 16 7.575 1.245 -4.137 1.00 0.00 H new ATOM 0 HA THR A 16 6.678 -1.227 -3.235 1.00 0.00 H new ATOM 0 HB THR A 16 8.049 0.052 -1.081 1.00 0.00 H new ATOM 0 HG1 THR A 16 10.006 0.526 -2.329 1.00 0.00 H new ATOM 0 HG21 THR A 16 9.752 -1.677 -1.669 1.00 0.00 H new ATOM 0 HG22 THR A 16 8.106 -2.354 -1.637 1.00 0.00 H new ATOM 0 HG23 THR A 16 8.888 -1.989 -3.193 1.00 0.00 H new ATOM 256 N ALA A 17 5.560 1.366 -1.529 1.00 0.00 N ATOM 257 CA ALA A 17 4.540 1.820 -0.547 1.00 0.00 C ATOM 258 C ALA A 17 3.191 1.568 -1.223 1.00 0.00 C ATOM 259 O ALA A 17 2.280 1.093 -0.577 1.00 0.00 O ATOM 260 CB ALA A 17 4.787 3.287 -0.185 1.00 0.00 C ATOM 0 H ALA A 17 6.067 2.120 -1.993 1.00 0.00 H new ATOM 0 HA ALA A 17 4.578 1.285 0.402 1.00 0.00 H new ATOM 0 HB1 ALA A 17 4.037 3.615 0.535 1.00 0.00 H new ATOM 0 HB2 ALA A 17 5.780 3.392 0.252 1.00 0.00 H new ATOM 0 HB3 ALA A 17 4.720 3.900 -1.084 1.00 0.00 H new ATOM 266 N SER A 18 3.098 1.859 -2.506 1.00 0.00 N ATOM 267 CA SER A 18 1.863 1.647 -3.327 1.00 0.00 C ATOM 268 C SER A 18 1.383 0.203 -3.131 1.00 0.00 C ATOM 269 O SER A 18 0.194 -0.037 -3.056 1.00 0.00 O ATOM 270 CB SER A 18 2.235 1.841 -4.801 1.00 0.00 C ATOM 271 OG SER A 18 1.140 2.377 -5.525 1.00 0.00 O ATOM 0 H SER A 18 3.872 2.255 -3.039 1.00 0.00 H new ATOM 0 HA SER A 18 1.080 2.345 -3.030 1.00 0.00 H new ATOM 0 HB2 SER A 18 3.093 2.509 -4.880 1.00 0.00 H new ATOM 0 HB3 SER A 18 2.533 0.887 -5.235 1.00 0.00 H new ATOM 0 HG SER A 18 1.395 2.496 -6.464 1.00 0.00 H new ATOM 277 N TYR A 19 2.306 -0.732 -3.037 1.00 0.00 N ATOM 278 CA TYR A 19 1.991 -2.178 -2.834 1.00 0.00 C ATOM 279 C TYR A 19 1.113 -2.305 -1.585 1.00 0.00 C ATOM 280 O TYR A 19 0.066 -2.923 -1.583 1.00 0.00 O ATOM 281 CB TYR A 19 3.292 -2.927 -2.530 1.00 0.00 C ATOM 282 CG TYR A 19 4.299 -2.907 -3.666 1.00 0.00 C ATOM 283 CD1 TYR A 19 3.992 -2.378 -4.930 1.00 0.00 C ATOM 284 CD2 TYR A 19 5.571 -3.443 -3.438 1.00 0.00 C ATOM 285 CE1 TYR A 19 4.943 -2.382 -5.953 1.00 0.00 C ATOM 286 CE2 TYR A 19 6.524 -3.447 -4.461 1.00 0.00 C ATOM 287 CZ TYR A 19 6.214 -2.918 -5.719 1.00 0.00 C ATOM 288 OH TYR A 19 7.157 -2.927 -6.726 1.00 0.00 O ATOM 0 H TYR A 19 3.305 -0.536 -3.096 1.00 0.00 H new ATOM 0 HA TYR A 19 1.499 -2.578 -3.721 1.00 0.00 H new ATOM 0 HB2 TYR A 19 3.752 -2.490 -1.644 1.00 0.00 H new ATOM 0 HB3 TYR A 19 3.054 -3.963 -2.288 1.00 0.00 H new ATOM 0 HD1 TYR A 19 3.011 -1.964 -5.113 1.00 0.00 H new ATOM 0 HD2 TYR A 19 5.817 -3.854 -2.470 1.00 0.00 H new ATOM 0 HE1 TYR A 19 4.698 -1.973 -6.922 1.00 0.00 H new ATOM 0 HE2 TYR A 19 7.505 -3.861 -4.279 1.00 0.00 H new ATOM 0 HH TYR A 19 7.985 -3.334 -6.395 1.00 0.00 H new ATOM 298 N VAL A 20 1.604 -1.695 -0.537 1.00 0.00 N ATOM 299 CA VAL A 20 0.948 -1.677 0.796 1.00 0.00 C ATOM 300 C VAL A 20 -0.342 -0.835 0.872 1.00 0.00 C ATOM 301 O VAL A 20 -1.209 -1.142 1.675 1.00 0.00 O ATOM 302 CB VAL A 20 1.994 -1.177 1.796 1.00 0.00 C ATOM 303 CG1 VAL A 20 1.380 -0.909 3.168 1.00 0.00 C ATOM 304 CG2 VAL A 20 3.102 -2.228 1.934 1.00 0.00 C ATOM 0 H VAL A 20 2.485 -1.181 -0.560 1.00 0.00 H new ATOM 0 HA VAL A 20 0.609 -2.688 1.025 1.00 0.00 H new ATOM 0 HB VAL A 20 2.401 -0.238 1.420 1.00 0.00 H new ATOM 0 HG11 VAL A 20 2.153 -0.556 3.850 1.00 0.00 H new ATOM 0 HG12 VAL A 20 0.603 -0.150 3.077 1.00 0.00 H new ATOM 0 HG13 VAL A 20 0.945 -1.829 3.558 1.00 0.00 H new ATOM 0 HG21 VAL A 20 3.850 -1.877 2.645 1.00 0.00 H new ATOM 0 HG22 VAL A 20 2.673 -3.164 2.291 1.00 0.00 H new ATOM 0 HG23 VAL A 20 3.572 -2.391 0.964 1.00 0.00 H new ATOM 314 N ILE A 21 -0.477 0.204 0.078 1.00 0.00 N ATOM 315 CA ILE A 21 -1.692 1.076 0.099 1.00 0.00 C ATOM 316 C ILE A 21 -2.923 0.333 -0.431 1.00 0.00 C ATOM 317 O ILE A 21 -4.002 0.461 0.119 1.00 0.00 O ATOM 318 CB ILE A 21 -1.461 2.330 -0.748 1.00 0.00 C ATOM 319 CG1 ILE A 21 -0.081 2.904 -0.417 1.00 0.00 C ATOM 320 CG2 ILE A 21 -2.550 3.357 -0.436 1.00 0.00 C ATOM 321 CD1 ILE A 21 0.025 4.406 -0.683 1.00 0.00 C ATOM 0 H ILE A 21 0.227 0.489 -0.602 1.00 0.00 H new ATOM 0 HA ILE A 21 -1.874 1.358 1.136 1.00 0.00 H new ATOM 0 HB ILE A 21 -1.503 2.082 -1.809 1.00 0.00 H new ATOM 0 HG12 ILE A 21 0.144 2.710 0.632 1.00 0.00 H new ATOM 0 HG13 ILE A 21 0.673 2.383 -1.006 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -2.389 4.252 -1.037 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -3.527 2.934 -0.669 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -2.511 3.619 0.621 1.00 0.00 H new ATOM 0 HD11 ILE A 21 1.027 4.751 -0.428 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -0.170 4.603 -1.737 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -0.707 4.936 -0.073 1.00 0.00 H new ATOM 333 N ASN A 22 -2.755 -0.428 -1.491 1.00 0.00 N ATOM 334 CA ASN A 22 -3.883 -1.194 -2.096 1.00 0.00 C ATOM 335 C ASN A 22 -3.989 -2.619 -1.510 1.00 0.00 C ATOM 336 O ASN A 22 -4.839 -3.377 -1.949 1.00 0.00 O ATOM 337 CB ASN A 22 -3.754 -1.272 -3.630 1.00 0.00 C ATOM 338 CG ASN A 22 -2.493 -0.639 -4.246 1.00 0.00 C ATOM 339 OD1 ASN A 22 -1.713 -1.356 -4.841 1.00 0.00 O ATOM 340 ND2 ASN A 22 -2.239 0.644 -4.153 1.00 0.00 N ATOM 0 H ASN A 22 -1.862 -0.549 -1.968 1.00 0.00 H new ATOM 0 HA ASN A 22 -4.795 -0.651 -1.848 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -3.786 -2.322 -3.922 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -4.627 -0.791 -4.071 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -1.395 1.029 -4.577 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -2.885 1.257 -3.656 1.00 0.00 H new ATOM 347 N GLY A 23 -3.162 -2.996 -0.551 1.00 0.00 N ATOM 348 CA GLY A 23 -3.212 -4.367 0.056 1.00 0.00 C ATOM 349 C GLY A 23 -2.668 -5.387 -0.950 1.00 0.00 C ATOM 350 O GLY A 23 -3.220 -6.461 -1.102 1.00 0.00 O ATOM 0 H GLY A 23 -2.440 -2.392 -0.158 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -2.622 -4.393 0.972 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.237 -4.619 0.329 1.00 0.00 H new ATOM 354 N LYS A 24 -1.599 -5.038 -1.626 1.00 0.00 N ATOM 355 CA LYS A 24 -0.950 -5.912 -2.647 1.00 0.00 C ATOM 356 C LYS A 24 0.491 -6.290 -2.269 1.00 0.00 C ATOM 357 O LYS A 24 1.186 -6.870 -3.082 1.00 0.00 O ATOM 358 CB LYS A 24 -0.931 -5.113 -3.941 1.00 0.00 C ATOM 359 CG LYS A 24 -2.037 -5.533 -4.920 1.00 0.00 C ATOM 360 CD LYS A 24 -3.408 -5.560 -4.231 1.00 0.00 C ATOM 361 CE LYS A 24 -4.455 -4.851 -5.093 1.00 0.00 C ATOM 362 NZ LYS A 24 -5.716 -4.668 -4.313 1.00 0.00 N ATOM 0 H LYS A 24 -1.132 -4.140 -1.502 1.00 0.00 H new ATOM 0 HA LYS A 24 -1.506 -6.846 -2.733 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -1.041 -4.054 -3.709 1.00 0.00 H new ATOM 0 HB3 LYS A 24 0.039 -5.235 -4.423 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -2.064 -4.841 -5.761 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -1.812 -6.519 -5.326 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -3.712 -6.592 -4.054 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -3.342 -5.075 -3.257 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -4.075 -3.883 -5.419 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -4.654 -5.434 -5.992 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -6.387 -4.098 -4.866 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -6.137 -5.597 -4.110 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -5.504 -4.182 -3.419 1.00 0.00 H new ATOM 376 N ALA A 25 0.937 -5.968 -1.073 1.00 0.00 N ATOM 377 CA ALA A 25 2.324 -6.280 -0.593 1.00 0.00 C ATOM 378 C ALA A 25 2.771 -7.701 -0.970 1.00 0.00 C ATOM 379 O ALA A 25 3.785 -7.853 -1.633 1.00 0.00 O ATOM 380 CB ALA A 25 2.384 -6.096 0.927 1.00 0.00 C ATOM 0 H ALA A 25 0.368 -5.480 -0.382 1.00 0.00 H new ATOM 0 HA ALA A 25 3.010 -5.591 -1.086 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.390 -6.321 1.281 1.00 0.00 H new ATOM 0 HB2 ALA A 25 2.133 -5.066 1.179 1.00 0.00 H new ATOM 0 HB3 ALA A 25 1.672 -6.770 1.403 1.00 0.00 H new ATOM 386 N LYS A 26 2.029 -8.708 -0.558 1.00 0.00 N ATOM 387 CA LYS A 26 2.347 -10.138 -0.857 1.00 0.00 C ATOM 388 C LYS A 26 2.395 -10.371 -2.378 1.00 0.00 C ATOM 389 O LYS A 26 3.213 -11.142 -2.848 1.00 0.00 O ATOM 390 CB LYS A 26 1.273 -11.037 -0.233 1.00 0.00 C ATOM 391 CG LYS A 26 1.868 -11.931 0.863 1.00 0.00 C ATOM 392 CD LYS A 26 1.346 -11.492 2.236 1.00 0.00 C ATOM 393 CE LYS A 26 1.504 -12.630 3.256 1.00 0.00 C ATOM 394 NZ LYS A 26 0.317 -12.713 4.163 1.00 0.00 N ATOM 0 H LYS A 26 1.182 -8.585 -0.004 1.00 0.00 H new ATOM 0 HA LYS A 26 3.323 -10.380 -0.435 1.00 0.00 H new ATOM 0 HB2 LYS A 26 0.478 -10.421 0.188 1.00 0.00 H new ATOM 0 HB3 LYS A 26 0.820 -11.657 -1.006 1.00 0.00 H new ATOM 0 HG2 LYS A 26 1.602 -12.972 0.679 1.00 0.00 H new ATOM 0 HG3 LYS A 26 2.956 -11.871 0.842 1.00 0.00 H new ATOM 0 HD2 LYS A 26 1.892 -10.612 2.576 1.00 0.00 H new ATOM 0 HD3 LYS A 26 0.297 -11.206 2.159 1.00 0.00 H new ATOM 0 HE2 LYS A 26 1.631 -13.577 2.731 1.00 0.00 H new ATOM 0 HE3 LYS A 26 2.406 -12.470 3.847 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 0.452 -13.490 4.841 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 0.212 -11.817 4.680 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -0.539 -12.890 3.599 1.00 0.00 H new ATOM 408 N GLN A 27 1.532 -9.709 -3.121 1.00 0.00 N ATOM 409 CA GLN A 27 1.468 -9.836 -4.617 1.00 0.00 C ATOM 410 C GLN A 27 2.796 -9.425 -5.260 1.00 0.00 C ATOM 411 O GLN A 27 3.229 -10.029 -6.224 1.00 0.00 O ATOM 412 CB GLN A 27 0.426 -8.874 -5.200 1.00 0.00 C ATOM 413 CG GLN A 27 -0.909 -9.000 -4.468 1.00 0.00 C ATOM 414 CD GLN A 27 -2.063 -9.226 -5.449 1.00 0.00 C ATOM 415 OE1 GLN A 27 -3.010 -8.468 -5.475 1.00 0.00 O ATOM 416 NE2 GLN A 27 -2.040 -10.244 -6.267 1.00 0.00 N ATOM 0 H GLN A 27 0.844 -9.062 -2.735 1.00 0.00 H new ATOM 0 HA GLN A 27 1.224 -10.878 -4.825 1.00 0.00 H new ATOM 0 HB2 GLN A 27 0.790 -7.849 -5.125 1.00 0.00 H new ATOM 0 HB3 GLN A 27 0.284 -9.085 -6.260 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -0.862 -9.829 -3.762 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -1.094 -8.096 -3.887 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -1.250 -10.889 -6.256 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -2.812 -10.394 -6.917 1.00 0.00 H new ATOM 425 N TYR A 28 3.407 -8.396 -4.724 1.00 0.00 N ATOM 426 CA TYR A 28 4.692 -7.860 -5.234 1.00 0.00 C ATOM 427 C TYR A 28 5.874 -8.626 -4.617 1.00 0.00 C ATOM 428 O TYR A 28 6.221 -9.684 -5.114 1.00 0.00 O ATOM 429 CB TYR A 28 4.653 -6.370 -4.874 1.00 0.00 C ATOM 430 CG TYR A 28 3.575 -5.659 -5.660 1.00 0.00 C ATOM 431 CD1 TYR A 28 3.635 -5.612 -7.056 1.00 0.00 C ATOM 432 CD2 TYR A 28 2.517 -5.032 -4.992 1.00 0.00 C ATOM 433 CE1 TYR A 28 2.646 -4.944 -7.784 1.00 0.00 C ATOM 434 CE2 TYR A 28 1.532 -4.363 -5.720 1.00 0.00 C ATOM 435 CZ TYR A 28 1.593 -4.318 -7.113 1.00 0.00 C ATOM 436 OH TYR A 28 0.613 -3.651 -7.816 1.00 0.00 O ATOM 0 H TYR A 28 3.043 -7.889 -3.917 1.00 0.00 H new ATOM 0 HA TYR A 28 4.827 -7.983 -6.309 1.00 0.00 H new ATOM 0 HB2 TYR A 28 4.468 -6.253 -3.806 1.00 0.00 H new ATOM 0 HB3 TYR A 28 5.622 -5.915 -5.082 1.00 0.00 H new ATOM 0 HD1 TYR A 28 4.450 -6.095 -7.575 1.00 0.00 H new ATOM 0 HD2 TYR A 28 2.463 -5.066 -3.914 1.00 0.00 H new ATOM 0 HE1 TYR A 28 2.696 -4.912 -8.862 1.00 0.00 H new ATOM 0 HE2 TYR A 28 0.718 -3.877 -5.202 1.00 0.00 H new ATOM 0 HH TYR A 28 -0.041 -3.277 -7.190 1.00 0.00 H new ATOM 446 N ARG A 29 6.479 -8.121 -3.563 1.00 0.00 N ATOM 447 CA ARG A 29 7.631 -8.793 -2.891 1.00 0.00 C ATOM 448 C ARG A 29 7.879 -8.225 -1.482 1.00 0.00 C ATOM 449 O ARG A 29 9.008 -8.086 -1.037 1.00 0.00 O ATOM 450 CB ARG A 29 8.868 -8.731 -3.798 1.00 0.00 C ATOM 451 CG ARG A 29 9.231 -7.282 -4.156 1.00 0.00 C ATOM 452 CD ARG A 29 10.206 -7.262 -5.340 1.00 0.00 C ATOM 453 NE ARG A 29 11.603 -7.519 -4.875 1.00 0.00 N ATOM 454 CZ ARG A 29 12.556 -7.735 -5.746 1.00 0.00 C ATOM 455 NH1 ARG A 29 12.691 -8.924 -6.277 1.00 0.00 N ATOM 456 NH2 ARG A 29 13.364 -6.760 -6.076 1.00 0.00 N ATOM 0 H ARG A 29 6.207 -7.238 -3.130 1.00 0.00 H new ATOM 0 HA ARG A 29 7.392 -9.845 -2.737 1.00 0.00 H new ATOM 0 HB2 ARG A 29 9.712 -9.206 -3.297 1.00 0.00 H new ATOM 0 HB3 ARG A 29 8.680 -9.296 -4.711 1.00 0.00 H new ATOM 0 HG2 ARG A 29 8.329 -6.724 -4.408 1.00 0.00 H new ATOM 0 HG3 ARG A 29 9.681 -6.788 -3.295 1.00 0.00 H new ATOM 0 HD2 ARG A 29 9.915 -8.017 -6.070 1.00 0.00 H new ATOM 0 HD3 ARG A 29 10.156 -6.296 -5.843 1.00 0.00 H new ATOM 0 HE ARG A 29 11.814 -7.526 -3.877 1.00 0.00 H new ATOM 0 HH11 ARG A 29 12.055 -9.676 -6.012 1.00 0.00 H new ATOM 0 HH12 ARG A 29 13.432 -9.098 -6.956 1.00 0.00 H new ATOM 0 HH21 ARG A 29 13.249 -5.838 -5.655 1.00 0.00 H new ATOM 0 HH22 ARG A 29 14.109 -6.922 -6.754 1.00 0.00 H new ATOM 470 N VAL A 30 6.815 -7.912 -0.789 1.00 0.00 N ATOM 471 CA VAL A 30 6.888 -7.357 0.594 1.00 0.00 C ATOM 472 C VAL A 30 5.896 -8.167 1.458 1.00 0.00 C ATOM 473 O VAL A 30 5.056 -7.641 2.158 1.00 0.00 O ATOM 474 CB VAL A 30 6.635 -5.828 0.558 1.00 0.00 C ATOM 475 CG1 VAL A 30 7.199 -5.152 -0.694 1.00 0.00 C ATOM 476 CG2 VAL A 30 5.157 -5.465 0.555 1.00 0.00 C ATOM 0 H VAL A 30 5.864 -8.023 -1.140 1.00 0.00 H new ATOM 0 HA VAL A 30 7.875 -7.461 1.045 1.00 0.00 H new ATOM 0 HB VAL A 30 7.134 -5.480 1.463 1.00 0.00 H new ATOM 0 HG11 VAL A 30 6.988 -4.083 -0.657 1.00 0.00 H new ATOM 0 HG12 VAL A 30 8.277 -5.308 -0.737 1.00 0.00 H new ATOM 0 HG13 VAL A 30 6.734 -5.583 -1.581 1.00 0.00 H new ATOM 0 HG21 VAL A 30 5.049 -4.381 0.529 1.00 0.00 H new ATOM 0 HG22 VAL A 30 4.678 -5.899 -0.323 1.00 0.00 H new ATOM 0 HG23 VAL A 30 4.685 -5.855 1.456 1.00 0.00 H new ATOM 486 N SER A 31 6.014 -9.475 1.382 1.00 0.00 N ATOM 487 CA SER A 31 5.165 -10.476 2.116 1.00 0.00 C ATOM 488 C SER A 31 4.854 -10.099 3.579 1.00 0.00 C ATOM 489 O SER A 31 3.794 -10.432 4.082 1.00 0.00 O ATOM 490 CB SER A 31 5.847 -11.850 1.976 1.00 0.00 C ATOM 491 OG SER A 31 5.438 -12.798 2.963 1.00 0.00 O ATOM 0 H SER A 31 6.720 -9.919 0.795 1.00 0.00 H new ATOM 0 HA SER A 31 4.174 -10.498 1.662 1.00 0.00 H new ATOM 0 HB2 SER A 31 5.632 -12.253 0.987 1.00 0.00 H new ATOM 0 HB3 SER A 31 6.927 -11.717 2.038 1.00 0.00 H new ATOM 0 HG SER A 31 5.906 -13.646 2.816 1.00 0.00 H new ATOM 497 N ASP A 32 5.762 -9.418 4.233 1.00 0.00 N ATOM 498 CA ASP A 32 5.585 -8.985 5.657 1.00 0.00 C ATOM 499 C ASP A 32 6.569 -7.876 6.043 1.00 0.00 C ATOM 500 O ASP A 32 6.190 -6.953 6.740 1.00 0.00 O ATOM 501 CB ASP A 32 5.745 -10.166 6.617 1.00 0.00 C ATOM 502 CG ASP A 32 4.476 -10.307 7.468 1.00 0.00 C ATOM 503 OD1 ASP A 32 4.316 -9.524 8.392 1.00 0.00 O ATOM 504 OD2 ASP A 32 3.684 -11.192 7.182 1.00 0.00 O ATOM 0 H ASP A 32 6.652 -9.134 3.823 1.00 0.00 H new ATOM 0 HA ASP A 32 4.572 -8.591 5.740 1.00 0.00 H new ATOM 0 HB2 ASP A 32 5.924 -11.083 6.056 1.00 0.00 H new ATOM 0 HB3 ASP A 32 6.612 -10.012 7.260 1.00 0.00 H new ATOM 509 N LYS A 33 7.797 -7.987 5.588 1.00 0.00 N ATOM 510 CA LYS A 33 8.897 -7.008 5.852 1.00 0.00 C ATOM 511 C LYS A 33 8.370 -5.567 5.786 1.00 0.00 C ATOM 512 O LYS A 33 8.483 -4.834 6.754 1.00 0.00 O ATOM 513 CB LYS A 33 9.979 -7.187 4.784 1.00 0.00 C ATOM 514 CG LYS A 33 10.668 -8.554 4.889 1.00 0.00 C ATOM 515 CD LYS A 33 10.424 -9.358 3.606 1.00 0.00 C ATOM 516 CE LYS A 33 11.617 -9.224 2.651 1.00 0.00 C ATOM 517 NZ LYS A 33 11.277 -9.801 1.316 1.00 0.00 N ATOM 0 H LYS A 33 8.094 -8.771 5.007 1.00 0.00 H new ATOM 0 HA LYS A 33 9.301 -7.189 6.848 1.00 0.00 H new ATOM 0 HB2 LYS A 33 9.534 -7.080 3.795 1.00 0.00 H new ATOM 0 HB3 LYS A 33 10.723 -6.397 4.885 1.00 0.00 H new ATOM 0 HG2 LYS A 33 11.738 -8.421 5.048 1.00 0.00 H new ATOM 0 HG3 LYS A 33 10.283 -9.100 5.750 1.00 0.00 H new ATOM 0 HD2 LYS A 33 10.265 -10.408 3.853 1.00 0.00 H new ATOM 0 HD3 LYS A 33 9.517 -9.005 3.116 1.00 0.00 H new ATOM 0 HE2 LYS A 33 11.889 -8.174 2.543 1.00 0.00 H new ATOM 0 HE3 LYS A 33 12.484 -9.737 3.067 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 12.093 -9.704 0.678 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 11.039 -10.808 1.423 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 10.462 -9.293 0.916 1.00 0.00 H new ATOM 531 N THR A 34 7.801 -5.185 4.662 1.00 0.00 N ATOM 532 CA THR A 34 7.245 -3.810 4.485 1.00 0.00 C ATOM 533 C THR A 34 5.772 -3.766 4.905 1.00 0.00 C ATOM 534 O THR A 34 5.281 -2.675 5.108 1.00 0.00 O ATOM 535 CB THR A 34 7.438 -3.322 3.038 1.00 0.00 C ATOM 536 OG1 THR A 34 8.227 -2.143 3.056 1.00 0.00 O ATOM 537 CG2 THR A 34 6.117 -3.012 2.321 1.00 0.00 C ATOM 0 H THR A 34 7.699 -5.787 3.845 1.00 0.00 H new ATOM 0 HA THR A 34 7.795 -3.128 5.134 1.00 0.00 H new ATOM 0 HB THR A 34 7.923 -4.130 2.490 1.00 0.00 H new ATOM 0 HG1 THR A 34 8.894 -2.185 2.340 1.00 0.00 H new ATOM 0 HG21 THR A 34 6.325 -2.673 1.306 1.00 0.00 H new ATOM 0 HG22 THR A 34 5.503 -3.912 2.285 1.00 0.00 H new ATOM 0 HG23 THR A 34 5.584 -2.231 2.862 1.00 0.00 H new ATOM 545 N VAL A 35 5.080 -4.880 5.030 1.00 0.00 N ATOM 546 CA VAL A 35 3.645 -4.862 5.438 1.00 0.00 C ATOM 547 C VAL A 35 3.566 -4.066 6.740 1.00 0.00 C ATOM 548 O VAL A 35 3.047 -2.974 6.733 1.00 0.00 O ATOM 549 CB VAL A 35 3.130 -6.298 5.613 1.00 0.00 C ATOM 550 CG1 VAL A 35 1.660 -6.316 6.021 1.00 0.00 C ATOM 551 CG2 VAL A 35 3.235 -7.025 4.280 1.00 0.00 C ATOM 0 H VAL A 35 5.461 -5.811 4.862 1.00 0.00 H new ATOM 0 HA VAL A 35 3.016 -4.395 4.680 1.00 0.00 H new ATOM 0 HB VAL A 35 3.730 -6.776 6.388 1.00 0.00 H new ATOM 0 HG11 VAL A 35 1.327 -7.347 6.136 1.00 0.00 H new ATOM 0 HG12 VAL A 35 1.538 -5.787 6.966 1.00 0.00 H new ATOM 0 HG13 VAL A 35 1.063 -5.826 5.252 1.00 0.00 H new ATOM 0 HG21 VAL A 35 2.872 -8.046 4.393 1.00 0.00 H new ATOM 0 HG22 VAL A 35 2.633 -6.506 3.534 1.00 0.00 H new ATOM 0 HG23 VAL A 35 4.276 -7.044 3.957 1.00 0.00 H new ATOM 561 N GLU A 36 4.073 -4.573 7.832 1.00 0.00 N ATOM 562 CA GLU A 36 4.008 -3.796 9.115 1.00 0.00 C ATOM 563 C GLU A 36 4.691 -2.425 8.949 1.00 0.00 C ATOM 564 O GLU A 36 4.193 -1.435 9.446 1.00 0.00 O ATOM 565 CB GLU A 36 4.639 -4.549 10.298 1.00 0.00 C ATOM 566 CG GLU A 36 4.316 -6.051 10.288 1.00 0.00 C ATOM 567 CD GLU A 36 2.802 -6.311 10.262 1.00 0.00 C ATOM 568 OE1 GLU A 36 2.192 -6.293 11.321 1.00 0.00 O ATOM 569 OE2 GLU A 36 2.273 -6.526 9.183 1.00 0.00 O ATOM 0 H GLU A 36 4.527 -5.484 7.897 1.00 0.00 H new ATOM 0 HA GLU A 36 2.951 -3.658 9.342 1.00 0.00 H new ATOM 0 HB2 GLU A 36 5.720 -4.414 10.273 1.00 0.00 H new ATOM 0 HB3 GLU A 36 4.285 -4.112 11.232 1.00 0.00 H new ATOM 0 HG2 GLU A 36 4.779 -6.516 9.418 1.00 0.00 H new ATOM 0 HG3 GLU A 36 4.750 -6.522 11.170 1.00 0.00 H new ATOM 576 N LYS A 37 5.809 -2.379 8.258 1.00 0.00 N ATOM 577 CA LYS A 37 6.588 -1.116 8.010 1.00 0.00 C ATOM 578 C LYS A 37 5.756 -0.025 7.305 1.00 0.00 C ATOM 579 O LYS A 37 5.590 1.074 7.809 1.00 0.00 O ATOM 580 CB LYS A 37 7.776 -1.470 7.102 1.00 0.00 C ATOM 581 CG LYS A 37 8.922 -0.468 7.263 1.00 0.00 C ATOM 582 CD LYS A 37 9.735 -0.403 5.966 1.00 0.00 C ATOM 583 CE LYS A 37 11.040 0.360 6.220 1.00 0.00 C ATOM 584 NZ LYS A 37 11.967 0.236 5.053 1.00 0.00 N ATOM 0 H LYS A 37 6.233 -3.205 7.836 1.00 0.00 H new ATOM 0 HA LYS A 37 6.899 -0.719 8.976 1.00 0.00 H new ATOM 0 HB2 LYS A 37 8.131 -2.473 7.340 1.00 0.00 H new ATOM 0 HB3 LYS A 37 7.449 -1.486 6.062 1.00 0.00 H new ATOM 0 HG2 LYS A 37 8.525 0.518 7.505 1.00 0.00 H new ATOM 0 HG3 LYS A 37 9.564 -0.765 8.092 1.00 0.00 H new ATOM 0 HD2 LYS A 37 9.953 -1.410 5.610 1.00 0.00 H new ATOM 0 HD3 LYS A 37 9.157 0.093 5.186 1.00 0.00 H new ATOM 0 HE2 LYS A 37 10.821 1.412 6.405 1.00 0.00 H new ATOM 0 HE3 LYS A 37 11.524 -0.028 7.117 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 12.934 0.063 5.395 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 11.665 -0.557 4.452 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 11.948 1.116 4.499 1.00 0.00 H new ATOM 598 N VAL A 38 5.266 -0.352 6.137 1.00 0.00 N ATOM 599 CA VAL A 38 4.451 0.551 5.271 1.00 0.00 C ATOM 600 C VAL A 38 2.958 0.530 5.626 1.00 0.00 C ATOM 601 O VAL A 38 2.339 1.580 5.568 1.00 0.00 O ATOM 602 CB VAL A 38 4.710 0.104 3.822 1.00 0.00 C ATOM 603 CG1 VAL A 38 3.943 0.938 2.803 1.00 0.00 C ATOM 604 CG2 VAL A 38 6.199 0.223 3.491 1.00 0.00 C ATOM 0 H VAL A 38 5.411 -1.273 5.724 1.00 0.00 H new ATOM 0 HA VAL A 38 4.746 1.590 5.420 1.00 0.00 H new ATOM 0 HB VAL A 38 4.370 -0.930 3.758 1.00 0.00 H new ATOM 0 HG11 VAL A 38 4.164 0.578 1.798 1.00 0.00 H new ATOM 0 HG12 VAL A 38 2.873 0.851 2.993 1.00 0.00 H new ATOM 0 HG13 VAL A 38 4.243 1.983 2.888 1.00 0.00 H new ATOM 0 HG21 VAL A 38 6.370 -0.096 2.463 1.00 0.00 H new ATOM 0 HG22 VAL A 38 6.516 1.260 3.607 1.00 0.00 H new ATOM 0 HG23 VAL A 38 6.774 -0.410 4.167 1.00 0.00 H new ATOM 614 N MET A 39 2.385 -0.604 5.983 1.00 0.00 N ATOM 615 CA MET A 39 0.928 -0.662 6.338 1.00 0.00 C ATOM 616 C MET A 39 0.704 0.184 7.590 1.00 0.00 C ATOM 617 O MET A 39 -0.286 0.886 7.676 1.00 0.00 O ATOM 618 CB MET A 39 0.419 -2.079 6.627 1.00 0.00 C ATOM 619 CG MET A 39 0.688 -3.058 5.478 1.00 0.00 C ATOM 620 SD MET A 39 -0.805 -3.289 4.480 1.00 0.00 S ATOM 621 CE MET A 39 -0.005 -4.036 3.037 1.00 0.00 C ATOM 0 H MET A 39 2.873 -1.498 6.043 1.00 0.00 H new ATOM 0 HA MET A 39 0.377 -0.291 5.474 1.00 0.00 H new ATOM 0 HB2 MET A 39 0.895 -2.452 7.534 1.00 0.00 H new ATOM 0 HB3 MET A 39 -0.653 -2.041 6.822 1.00 0.00 H new ATOM 0 HG2 MET A 39 1.496 -2.680 4.852 1.00 0.00 H new ATOM 0 HG3 MET A 39 1.017 -4.017 5.879 1.00 0.00 H new ATOM 0 HE1 MET A 39 -0.569 -3.787 2.138 1.00 0.00 H new ATOM 0 HE2 MET A 39 1.011 -3.653 2.945 1.00 0.00 H new ATOM 0 HE3 MET A 39 0.025 -5.119 3.158 1.00 0.00 H new ATOM 631 N ALA A 40 1.624 0.115 8.532 1.00 0.00 N ATOM 632 CA ALA A 40 1.529 0.904 9.799 1.00 0.00 C ATOM 633 C ALA A 40 1.363 2.397 9.483 1.00 0.00 C ATOM 634 O ALA A 40 0.755 3.089 10.270 1.00 0.00 O ATOM 635 CB ALA A 40 2.806 0.742 10.628 1.00 0.00 C ATOM 0 H ALA A 40 2.456 -0.472 8.468 1.00 0.00 H new ATOM 0 HA ALA A 40 0.669 0.534 10.357 1.00 0.00 H new ATOM 0 HB1 ALA A 40 2.720 1.323 11.546 1.00 0.00 H new ATOM 0 HB2 ALA A 40 2.948 -0.310 10.876 1.00 0.00 H new ATOM 0 HB3 ALA A 40 3.661 1.098 10.053 1.00 0.00 H new ATOM 641 N VAL A 41 1.881 2.875 8.369 1.00 0.00 N ATOM 642 CA VAL A 41 1.772 4.309 7.968 1.00 0.00 C ATOM 643 C VAL A 41 0.476 4.497 7.163 1.00 0.00 C ATOM 644 O VAL A 41 -0.284 5.400 7.456 1.00 0.00 O ATOM 645 CB VAL A 41 3.068 4.662 7.204 1.00 0.00 C ATOM 646 CG1 VAL A 41 2.838 5.100 5.759 1.00 0.00 C ATOM 647 CG2 VAL A 41 3.827 5.763 7.948 1.00 0.00 C ATOM 0 H VAL A 41 2.394 2.300 7.700 1.00 0.00 H new ATOM 0 HA VAL A 41 1.695 4.995 8.811 1.00 0.00 H new ATOM 0 HB VAL A 41 3.651 3.742 7.163 1.00 0.00 H new ATOM 0 HG11 VAL A 41 3.796 5.330 5.292 1.00 0.00 H new ATOM 0 HG12 VAL A 41 2.349 4.296 5.208 1.00 0.00 H new ATOM 0 HG13 VAL A 41 2.205 5.987 5.744 1.00 0.00 H new ATOM 0 HG21 VAL A 41 4.740 6.007 7.404 1.00 0.00 H new ATOM 0 HG22 VAL A 41 3.200 6.651 8.022 1.00 0.00 H new ATOM 0 HG23 VAL A 41 4.083 5.416 8.949 1.00 0.00 H new ATOM 657 N VAL A 42 0.205 3.672 6.175 1.00 0.00 N ATOM 658 CA VAL A 42 -1.049 3.810 5.363 1.00 0.00 C ATOM 659 C VAL A 42 -2.272 3.711 6.290 1.00 0.00 C ATOM 660 O VAL A 42 -3.211 4.472 6.132 1.00 0.00 O ATOM 661 CB VAL A 42 -1.101 2.737 4.260 1.00 0.00 C ATOM 662 CG1 VAL A 42 -2.360 2.896 3.400 1.00 0.00 C ATOM 663 CG2 VAL A 42 0.119 2.857 3.342 1.00 0.00 C ATOM 0 H VAL A 42 0.808 2.899 5.894 1.00 0.00 H new ATOM 0 HA VAL A 42 -1.057 4.784 4.875 1.00 0.00 H new ATOM 0 HB VAL A 42 -1.111 1.764 4.751 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -2.373 2.126 2.628 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -3.245 2.795 4.028 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -2.358 3.880 2.931 1.00 0.00 H new ATOM 0 HG21 VAL A 42 0.068 2.092 2.567 1.00 0.00 H new ATOM 0 HG22 VAL A 42 0.129 3.843 2.878 1.00 0.00 H new ATOM 0 HG23 VAL A 42 1.029 2.721 3.927 1.00 0.00 H new ATOM 673 N ARG A 43 -2.255 2.799 7.234 1.00 0.00 N ATOM 674 CA ARG A 43 -3.382 2.623 8.182 1.00 0.00 C ATOM 675 C ARG A 43 -3.304 3.622 9.351 1.00 0.00 C ATOM 676 O ARG A 43 -4.320 3.877 9.974 1.00 0.00 O ATOM 677 CB ARG A 43 -3.396 1.175 8.682 1.00 0.00 C ATOM 678 CG ARG A 43 -3.786 0.204 7.559 1.00 0.00 C ATOM 679 CD ARG A 43 -4.779 -0.844 8.074 1.00 0.00 C ATOM 680 NE ARG A 43 -5.692 -1.252 6.964 1.00 0.00 N ATOM 681 CZ ARG A 43 -6.931 -0.835 6.943 1.00 0.00 C ATOM 682 NH1 ARG A 43 -7.177 0.438 6.756 1.00 0.00 N ATOM 683 NH2 ARG A 43 -7.908 -1.689 7.112 1.00 0.00 N ATOM 0 H ARG A 43 -1.479 2.154 7.384 1.00 0.00 H new ATOM 0 HA ARG A 43 -4.317 2.830 7.661 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -2.412 0.911 9.069 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -4.099 1.080 9.509 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -4.229 0.757 6.730 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -2.895 -0.290 7.172 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -4.242 -1.713 8.456 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -5.357 -0.436 8.903 1.00 0.00 H new ATOM 0 HE ARG A 43 -5.347 -1.858 6.220 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -6.406 1.093 6.629 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -8.140 0.774 6.738 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -7.702 -2.677 7.260 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -8.876 -1.367 7.096 1.00 0.00 H new ATOM 697 N GLU A 44 -2.149 4.184 9.634 1.00 0.00 N ATOM 698 CA GLU A 44 -1.987 5.178 10.742 1.00 0.00 C ATOM 699 C GLU A 44 -2.688 6.454 10.272 1.00 0.00 C ATOM 700 O GLU A 44 -3.485 7.039 10.982 1.00 0.00 O ATOM 701 CB GLU A 44 -0.486 5.408 11.001 1.00 0.00 C ATOM 702 CG GLU A 44 -0.119 6.853 11.372 1.00 0.00 C ATOM 703 CD GLU A 44 -0.500 7.182 12.824 1.00 0.00 C ATOM 704 OE1 GLU A 44 0.145 6.658 13.718 1.00 0.00 O ATOM 705 OE2 GLU A 44 -1.426 7.953 13.017 1.00 0.00 O ATOM 0 H GLU A 44 -1.287 3.986 9.125 1.00 0.00 H new ATOM 0 HA GLU A 44 -2.423 4.837 11.681 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -0.163 4.746 11.805 1.00 0.00 H new ATOM 0 HB3 GLU A 44 0.072 5.122 10.109 1.00 0.00 H new ATOM 0 HG2 GLU A 44 0.952 7.003 11.234 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -0.627 7.542 10.697 1.00 0.00 H new ATOM 712 N HIS A 45 -2.370 6.855 9.066 1.00 0.00 N ATOM 713 CA HIS A 45 -2.946 8.070 8.435 1.00 0.00 C ATOM 714 C HIS A 45 -4.306 7.758 7.790 1.00 0.00 C ATOM 715 O HIS A 45 -5.062 8.673 7.521 1.00 0.00 O ATOM 716 CB HIS A 45 -1.921 8.523 7.399 1.00 0.00 C ATOM 717 CG HIS A 45 -0.606 8.801 8.085 1.00 0.00 C ATOM 718 ND1 HIS A 45 -0.400 9.877 8.933 1.00 0.00 N ATOM 719 CD2 HIS A 45 0.584 8.120 8.060 1.00 0.00 C ATOM 720 CE1 HIS A 45 0.869 9.805 9.373 1.00 0.00 C ATOM 721 NE2 HIS A 45 1.517 8.754 8.872 1.00 0.00 N ATOM 0 H HIS A 45 -1.703 6.362 8.472 1.00 0.00 H new ATOM 0 HA HIS A 45 -3.136 8.856 9.166 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -1.792 7.753 6.638 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -2.274 9.419 6.889 1.00 0.00 H new ATOM 0 HD2 HIS A 45 0.769 7.221 7.491 1.00 0.00 H new ATOM 0 HE1 HIS A 45 1.312 10.517 10.054 1.00 0.00 H new ATOM 0 HE2 HIS A 45 2.483 8.476 9.046 1.00 0.00 H new ATOM 729 N ASN A 46 -4.603 6.495 7.547 1.00 0.00 N ATOM 730 CA ASN A 46 -5.884 6.029 6.922 1.00 0.00 C ATOM 731 C ASN A 46 -5.929 6.418 5.435 1.00 0.00 C ATOM 732 O ASN A 46 -6.987 6.607 4.854 1.00 0.00 O ATOM 733 CB ASN A 46 -7.060 6.643 7.682 1.00 0.00 C ATOM 734 CG ASN A 46 -8.370 5.906 7.377 1.00 0.00 C ATOM 735 OD1 ASN A 46 -9.294 6.488 6.845 1.00 0.00 O ATOM 736 ND2 ASN A 46 -8.506 4.646 7.686 1.00 0.00 N ATOM 0 H ASN A 46 -3.967 5.730 7.773 1.00 0.00 H new ATOM 0 HA ASN A 46 -5.947 4.942 6.982 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -6.861 6.607 8.753 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -7.161 7.694 7.412 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -9.380 4.162 7.481 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -7.738 4.145 8.133 1.00 0.00 H new ATOM 743 N TYR A 47 -4.772 6.533 4.829 1.00 0.00 N ATOM 744 CA TYR A 47 -4.657 6.904 3.387 1.00 0.00 C ATOM 745 C TYR A 47 -5.299 5.830 2.498 1.00 0.00 C ATOM 746 O TYR A 47 -4.874 4.687 2.480 1.00 0.00 O ATOM 747 CB TYR A 47 -3.182 7.099 3.021 1.00 0.00 C ATOM 748 CG TYR A 47 -3.071 7.498 1.568 1.00 0.00 C ATOM 749 CD1 TYR A 47 -3.820 8.573 1.079 1.00 0.00 C ATOM 750 CD2 TYR A 47 -2.226 6.782 0.716 1.00 0.00 C ATOM 751 CE1 TYR A 47 -3.727 8.935 -0.267 1.00 0.00 C ATOM 752 CE2 TYR A 47 -2.128 7.144 -0.631 1.00 0.00 C ATOM 753 CZ TYR A 47 -2.879 8.219 -1.120 1.00 0.00 C ATOM 754 OH TYR A 47 -2.789 8.576 -2.448 1.00 0.00 O ATOM 0 H TYR A 47 -3.876 6.380 5.291 1.00 0.00 H new ATOM 0 HA TYR A 47 -5.190 7.840 3.219 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -2.738 7.867 3.655 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -2.627 6.178 3.199 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -4.471 9.124 1.742 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -1.650 5.951 1.097 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -4.306 9.763 -0.648 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -1.474 6.595 -1.293 1.00 0.00 H new ATOM 0 HH TYR A 47 -2.157 7.982 -2.904 1.00 0.00 H new ATOM 764 N HIS A 48 -6.319 6.230 1.773 1.00 0.00 N ATOM 765 CA HIS A 48 -7.066 5.322 0.851 1.00 0.00 C ATOM 766 C HIS A 48 -6.784 5.714 -0.611 1.00 0.00 C ATOM 767 O HIS A 48 -7.002 6.858 -0.979 1.00 0.00 O ATOM 768 CB HIS A 48 -8.569 5.435 1.145 1.00 0.00 C ATOM 769 CG HIS A 48 -9.330 4.327 0.464 1.00 0.00 C ATOM 770 ND1 HIS A 48 -9.494 4.272 -0.911 1.00 0.00 N ATOM 771 CD2 HIS A 48 -9.977 3.221 0.958 1.00 0.00 C ATOM 772 CE1 HIS A 48 -10.212 3.173 -1.195 1.00 0.00 C ATOM 773 NE2 HIS A 48 -10.534 2.494 -0.092 1.00 0.00 N ATOM 0 H HIS A 48 -6.674 7.186 1.786 1.00 0.00 H new ATOM 0 HA HIS A 48 -6.741 4.293 1.006 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -8.738 5.391 2.221 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -8.940 6.401 0.803 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -10.044 2.955 2.003 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -10.494 2.875 -2.194 1.00 0.00 H new ATOM 0 HE2 HIS A 48 -11.072 1.629 -0.031 1.00 0.00 H new ATOM 781 N PRO A 49 -6.320 4.769 -1.404 1.00 0.00 N ATOM 782 CA PRO A 49 -6.006 4.994 -2.842 1.00 0.00 C ATOM 783 C PRO A 49 -7.332 5.049 -3.622 1.00 0.00 C ATOM 784 O PRO A 49 -7.880 4.026 -3.999 1.00 0.00 O ATOM 785 CB PRO A 49 -5.127 3.791 -3.208 1.00 0.00 C ATOM 786 CG PRO A 49 -5.485 2.679 -2.214 1.00 0.00 C ATOM 787 CD PRO A 49 -6.055 3.369 -0.971 1.00 0.00 C ATOM 0 HA PRO A 49 -5.489 5.926 -3.070 1.00 0.00 H new ATOM 0 HB2 PRO A 49 -5.313 3.471 -4.233 1.00 0.00 H new ATOM 0 HB3 PRO A 49 -4.070 4.047 -3.141 1.00 0.00 H new ATOM 0 HG2 PRO A 49 -6.215 1.994 -2.646 1.00 0.00 H new ATOM 0 HG3 PRO A 49 -4.605 2.089 -1.960 1.00 0.00 H new ATOM 0 HD2 PRO A 49 -6.968 2.880 -0.630 1.00 0.00 H new ATOM 0 HD3 PRO A 49 -5.348 3.338 -0.142 1.00 0.00 H new ATOM 795 N ASN A 50 -7.835 6.248 -3.838 1.00 0.00 N ATOM 796 CA ASN A 50 -9.121 6.499 -4.564 1.00 0.00 C ATOM 797 C ASN A 50 -10.283 6.039 -3.668 1.00 0.00 C ATOM 798 O ASN A 50 -10.794 4.938 -3.793 1.00 0.00 O ATOM 799 CB ASN A 50 -9.137 5.799 -5.936 1.00 0.00 C ATOM 800 CG ASN A 50 -10.306 6.325 -6.776 1.00 0.00 C ATOM 801 OD1 ASN A 50 -11.366 5.731 -6.810 1.00 0.00 O ATOM 802 ND2 ASN A 50 -10.170 7.424 -7.469 1.00 0.00 N ATOM 0 H ASN A 50 -7.378 7.103 -3.521 1.00 0.00 H new ATOM 0 HA ASN A 50 -9.228 7.564 -4.768 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -8.195 5.977 -6.456 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -9.229 4.721 -5.803 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -10.948 7.773 -8.029 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -9.286 7.933 -7.450 1.00 0.00 H new ATOM 809 N ALA A 51 -10.684 6.900 -2.756 1.00 0.00 N ATOM 810 CA ALA A 51 -11.789 6.622 -1.797 1.00 0.00 C ATOM 811 C ALA A 51 -13.112 6.369 -2.529 1.00 0.00 C ATOM 812 O ALA A 51 -13.419 7.021 -3.511 1.00 0.00 O ATOM 813 CB ALA A 51 -11.970 7.794 -0.829 1.00 0.00 C ATOM 0 H ALA A 51 -10.265 7.823 -2.640 1.00 0.00 H new ATOM 0 HA ALA A 51 -11.517 5.726 -1.240 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -12.782 7.572 -0.136 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -11.048 7.949 -0.269 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -12.210 8.697 -1.391 1.00 0.00 H new ATOM 819 N VAL A 52 -13.856 5.422 -2.009 1.00 0.00 N ATOM 820 CA VAL A 52 -15.190 4.972 -2.514 1.00 0.00 C ATOM 821 C VAL A 52 -15.343 5.053 -4.045 1.00 0.00 C ATOM 822 O VAL A 52 -15.779 6.053 -4.594 1.00 0.00 O ATOM 823 CB VAL A 52 -16.299 5.730 -1.769 1.00 0.00 C ATOM 824 CG1 VAL A 52 -16.356 5.282 -0.306 1.00 0.00 C ATOM 825 CG2 VAL A 52 -16.091 7.251 -1.812 1.00 0.00 C ATOM 0 H VAL A 52 -13.560 4.902 -1.183 1.00 0.00 H new ATOM 0 HA VAL A 52 -15.279 3.907 -2.299 1.00 0.00 H new ATOM 0 HB VAL A 52 -17.236 5.497 -2.275 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -17.146 5.827 0.211 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -16.563 4.213 -0.261 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -15.400 5.487 0.175 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -16.899 7.744 -1.272 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -15.138 7.501 -1.346 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -16.088 7.589 -2.848 1.00 0.00 H new ATOM 835 N ALA A 53 -14.979 3.985 -4.721 1.00 0.00 N ATOM 836 CA ALA A 53 -15.073 3.914 -6.215 1.00 0.00 C ATOM 837 C ALA A 53 -16.534 3.728 -6.665 1.00 0.00 C ATOM 838 O ALA A 53 -17.430 3.610 -5.843 1.00 0.00 O ATOM 839 CB ALA A 53 -14.231 2.737 -6.724 1.00 0.00 C ATOM 0 H ALA A 53 -14.611 3.139 -4.286 1.00 0.00 H new ATOM 0 HA ALA A 53 -14.698 4.849 -6.630 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -14.299 2.684 -7.811 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -13.191 2.881 -6.432 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -14.605 1.809 -6.292 1.00 0.00 H new ATOM 845 N ALA A 54 -16.762 3.703 -7.963 1.00 0.00 N ATOM 846 CA ALA A 54 -18.130 3.530 -8.544 1.00 0.00 C ATOM 847 C ALA A 54 -18.818 2.281 -7.968 1.00 0.00 C ATOM 848 O ALA A 54 -18.277 1.188 -8.034 1.00 0.00 O ATOM 849 CB ALA A 54 -18.036 3.415 -10.070 1.00 0.00 C ATOM 0 H ALA A 54 -16.026 3.799 -8.663 1.00 0.00 H new ATOM 0 HA ALA A 54 -18.728 4.403 -8.281 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -19.035 3.289 -10.488 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -17.584 4.320 -10.476 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -17.422 2.554 -10.333 1.00 0.00 H new ATOM 855 N GLY A 55 -19.996 2.451 -7.408 1.00 0.00 N ATOM 856 CA GLY A 55 -20.765 1.314 -6.810 1.00 0.00 C ATOM 857 C GLY A 55 -21.574 1.794 -5.598 1.00 0.00 C ATOM 858 O GLY A 55 -21.271 1.427 -4.477 1.00 0.00 O ATOM 0 H GLY A 55 -20.465 3.354 -7.340 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -21.435 0.887 -7.556 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -20.080 0.522 -6.507 1.00 0.00 H new ATOM 862 N LEU A 56 -22.587 2.601 -5.831 1.00 0.00 N ATOM 863 CA LEU A 56 -23.453 3.141 -4.739 1.00 0.00 C ATOM 864 C LEU A 56 -24.657 2.213 -4.529 1.00 0.00 C ATOM 865 O LEU A 56 -24.933 1.812 -3.413 1.00 0.00 O ATOM 866 CB LEU A 56 -23.841 4.583 -5.119 1.00 0.00 C ATOM 867 CG LEU A 56 -25.204 5.003 -4.558 1.00 0.00 C ATOM 868 CD1 LEU A 56 -25.127 5.181 -3.038 1.00 0.00 C ATOM 869 CD2 LEU A 56 -25.634 6.325 -5.200 1.00 0.00 C ATOM 0 H LEU A 56 -22.853 2.914 -6.764 1.00 0.00 H new ATOM 0 HA LEU A 56 -22.933 3.175 -3.782 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -23.076 5.268 -4.752 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -23.857 4.675 -6.205 1.00 0.00 H new ATOM 0 HG LEU A 56 -25.931 4.224 -4.786 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -26.104 5.479 -2.657 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -24.829 4.240 -2.576 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -24.393 5.951 -2.799 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -26.603 6.625 -4.802 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -24.896 7.095 -4.976 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -25.709 6.198 -6.280 1.00 0.00 H new ATOM 881 N ARG A 57 -25.350 1.890 -5.596 1.00 0.00 N ATOM 882 CA ARG A 57 -26.550 0.991 -5.539 1.00 0.00 C ATOM 883 C ARG A 57 -26.121 -0.428 -5.145 1.00 0.00 C ATOM 884 O ARG A 57 -26.691 -0.998 -4.231 1.00 0.00 O ATOM 885 CB ARG A 57 -27.252 0.941 -6.902 1.00 0.00 C ATOM 886 CG ARG A 57 -28.245 2.099 -7.029 1.00 0.00 C ATOM 887 CD ARG A 57 -29.286 1.773 -8.104 1.00 0.00 C ATOM 888 NE ARG A 57 -29.821 3.040 -8.681 1.00 0.00 N ATOM 889 CZ ARG A 57 -31.060 3.395 -8.463 1.00 0.00 C ATOM 890 NH1 ARG A 57 -32.002 2.989 -9.275 1.00 0.00 N ATOM 891 NH2 ARG A 57 -31.341 4.153 -7.434 1.00 0.00 N ATOM 0 H ARG A 57 -25.126 2.223 -6.534 1.00 0.00 H new ATOM 0 HA ARG A 57 -27.240 1.389 -4.795 1.00 0.00 H new ATOM 0 HB2 ARG A 57 -26.513 0.997 -7.702 1.00 0.00 H new ATOM 0 HB3 ARG A 57 -27.774 -0.009 -7.016 1.00 0.00 H new ATOM 0 HG2 ARG A 57 -28.738 2.274 -6.073 1.00 0.00 H new ATOM 0 HG3 ARG A 57 -27.717 3.017 -7.288 1.00 0.00 H new ATOM 0 HD2 ARG A 57 -28.835 1.166 -8.889 1.00 0.00 H new ATOM 0 HD3 ARG A 57 -30.097 1.186 -7.673 1.00 0.00 H new ATOM 0 HE ARG A 57 -29.216 3.633 -9.249 1.00 0.00 H new ATOM 0 HH11 ARG A 57 -31.768 2.399 -10.073 1.00 0.00 H new ATOM 0 HH12 ARG A 57 -32.971 3.263 -9.110 1.00 0.00 H new ATOM 0 HH21 ARG A 57 -30.596 4.462 -6.810 1.00 0.00 H new ATOM 0 HH22 ARG A 57 -32.305 4.435 -7.256 1.00 0.00 H new ATOM 905 N LEU A 58 -25.132 -0.975 -5.826 1.00 0.00 N ATOM 906 CA LEU A 58 -24.592 -2.350 -5.563 1.00 0.00 C ATOM 907 C LEU A 58 -25.614 -3.461 -5.862 1.00 0.00 C ATOM 908 O LEU A 58 -26.800 -3.212 -5.996 1.00 0.00 O ATOM 909 CB LEU A 58 -24.117 -2.445 -4.107 1.00 0.00 C ATOM 910 CG LEU A 58 -22.593 -2.597 -4.050 1.00 0.00 C ATOM 911 CD1 LEU A 58 -22.014 -1.619 -3.026 1.00 0.00 C ATOM 912 CD2 LEU A 58 -22.236 -4.029 -3.639 1.00 0.00 C ATOM 0 H LEU A 58 -24.657 -0.495 -6.591 1.00 0.00 H new ATOM 0 HA LEU A 58 -23.754 -2.505 -6.242 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -24.420 -1.552 -3.560 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -24.592 -3.295 -3.618 1.00 0.00 H new ATOM 0 HG LEU A 58 -22.175 -2.383 -5.034 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -20.930 -1.730 -2.989 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -22.264 -0.598 -3.316 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -22.434 -1.830 -2.043 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -21.152 -4.136 -3.599 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -22.659 -4.242 -2.657 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -22.643 -4.729 -4.369 1.00 0.00 H new ATOM 924 N GLN A 59 -25.125 -4.683 -5.960 1.00 0.00 N ATOM 925 CA GLN A 59 -25.934 -5.910 -6.242 1.00 0.00 C ATOM 926 C GLN A 59 -26.417 -5.954 -7.704 1.00 0.00 C ATOM 927 O GLN A 59 -25.981 -6.849 -8.411 1.00 0.00 O ATOM 928 CB GLN A 59 -27.099 -6.035 -5.251 1.00 0.00 C ATOM 929 CG GLN A 59 -26.600 -5.905 -3.806 1.00 0.00 C ATOM 930 CD GLN A 59 -27.736 -6.197 -2.819 1.00 0.00 C ATOM 931 OE1 GLN A 59 -28.463 -5.304 -2.434 1.00 0.00 O ATOM 932 NE2 GLN A 59 -27.927 -7.413 -2.385 1.00 0.00 N ATOM 0 H GLN A 59 -24.131 -4.882 -5.847 1.00 0.00 H new ATOM 0 HA GLN A 59 -25.286 -6.775 -6.102 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -27.841 -5.263 -5.455 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -27.595 -6.997 -5.384 1.00 0.00 H new ATOM 0 HG2 GLN A 59 -25.775 -6.597 -3.636 1.00 0.00 H new ATOM 0 HG3 GLN A 59 -26.213 -4.900 -3.637 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -27.321 -8.169 -2.703 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -28.682 -7.607 -1.728 1.00 0.00 H new TER 941 GLN A 59