USER MOD reduce.3.24.130724 H: found=0, std=0, add=356, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 356 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 16 ASN : amide:sc= -2.63 K(o=-2.6,f=-0.72) USER MOD Set 1.2: A 17 MET CE :methyl -172:sc= 0 (180deg=0) USER MOD Set 2.1: A 2 THR OG1 : rot -62:sc= 1.25 USER MOD Set 2.2: A 3 ASN : amide:sc= -8.45! C(o=-7.2!,f=-4.3!) USER MOD Single : A 1 GLY N :NH3+ -137:sc= 0.0284 (180deg=0) USER MOD Single : A 4 SER OG : rot -59:sc= 0.433 USER MOD Single : A 7 ASN : amide:sc= -1.14! X(o=-1.1!,f=-1.3) USER MOD Single : A 11 GLN : amide:sc= 0 K(o=0,f=-0.72) USER MOD Single : A 12 SER OG : rot -58:sc= 0.929 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 MET CE :methyl -148:sc= -0.199 (180deg=-1.14) USER MOD Single : A 18 THR OG1 : rot 64:sc= 0.781 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0.249 USER MOD Single : A 27 LYS NZ :NH3+ -165:sc= -0.224 (180deg=-0.913) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= 0 K(o=0,f=-0.75) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -32.969 5.558 -3.179 1.00 1.00 N ATOM 2 CA GLY A 1 -32.321 4.519 -4.031 1.00 1.00 C ATOM 3 C GLY A 1 -32.889 3.144 -3.689 1.00 1.00 C ATOM 4 O GLY A 1 -34.080 3.006 -3.413 1.00 1.00 O ATOM 0 H1 GLY A 1 -33.201 6.389 -3.760 1.00 1.00 H new ATOM 0 H2 GLY A 1 -33.841 5.172 -2.763 1.00 1.00 H new ATOM 0 H3 GLY A 1 -32.318 5.839 -2.418 1.00 1.00 H new ATOM 0 HA2 GLY A 1 -32.491 4.741 -5.084 1.00 1.00 H new ATOM 0 HA3 GLY A 1 -31.242 4.527 -3.873 1.00 1.00 H new ATOM 10 N THR A 2 -32.024 2.130 -3.706 1.00 1.00 N ATOM 11 CA THR A 2 -32.438 0.762 -3.394 1.00 1.00 C ATOM 12 C THR A 2 -33.570 0.315 -4.313 1.00 1.00 C ATOM 13 O THR A 2 -34.290 1.150 -4.855 1.00 1.00 O ATOM 14 CB THR A 2 -32.911 0.683 -1.936 1.00 1.00 C ATOM 15 OG1 THR A 2 -34.290 1.020 -1.874 1.00 1.00 O ATOM 16 CG2 THR A 2 -32.110 1.659 -1.068 1.00 1.00 C ATOM 0 H THR A 2 -31.034 2.230 -3.932 1.00 1.00 H new ATOM 0 HA THR A 2 -31.582 0.104 -3.543 1.00 1.00 H new ATOM 0 HB THR A 2 -32.758 -0.330 -1.564 1.00 1.00 H new ATOM 0 HG1 THR A 2 -34.415 1.944 -2.175 1.00 1.00 H new ATOM 0 HG21 THR A 2 -32.454 1.594 -0.036 1.00 1.00 H new ATOM 0 HG22 THR A 2 -31.052 1.403 -1.114 1.00 1.00 H new ATOM 0 HG23 THR A 2 -32.254 2.675 -1.436 1.00 1.00 H new ATOM 24 N ASN A 3 -33.721 -1.009 -4.476 1.00 1.00 N ATOM 25 CA ASN A 3 -34.777 -1.560 -5.327 1.00 1.00 C ATOM 26 C ASN A 3 -34.675 -1.005 -6.753 1.00 1.00 C ATOM 27 O ASN A 3 -34.532 0.200 -6.957 1.00 1.00 O ATOM 28 CB ASN A 3 -36.160 -1.260 -4.711 1.00 1.00 C ATOM 29 CG ASN A 3 -36.639 0.144 -5.079 1.00 1.00 C ATOM 30 OD1 ASN A 3 -36.727 1.017 -4.216 1.00 1.00 O ATOM 31 ND2 ASN A 3 -36.956 0.410 -6.315 1.00 1.00 N ATOM 0 H ASN A 3 -33.128 -1.710 -4.032 1.00 1.00 H new ATOM 0 HA ASN A 3 -34.652 -2.641 -5.386 1.00 1.00 H new ATOM 0 HB2 ASN A 3 -36.884 -1.997 -5.060 1.00 1.00 H new ATOM 0 HB3 ASN A 3 -36.106 -1.356 -3.627 1.00 1.00 H new ATOM 0 HD21 ASN A 3 -37.278 1.344 -6.569 1.00 1.00 H new ATOM 0 HD22 ASN A 3 -36.882 -0.316 -7.028 1.00 1.00 H new ATOM 38 N SER A 4 -34.749 -1.895 -7.737 1.00 1.00 N ATOM 39 CA SER A 4 -34.660 -1.475 -9.139 1.00 1.00 C ATOM 40 C SER A 4 -33.237 -1.051 -9.507 1.00 1.00 C ATOM 41 O SER A 4 -33.057 -0.119 -10.282 1.00 1.00 O ATOM 42 CB SER A 4 -35.607 -0.294 -9.392 1.00 1.00 C ATOM 43 OG SER A 4 -34.899 0.926 -9.208 1.00 1.00 O ATOM 0 H SER A 4 -34.869 -2.898 -7.598 1.00 1.00 H new ATOM 0 HA SER A 4 -34.943 -2.327 -9.757 1.00 1.00 H new ATOM 0 HB2 SER A 4 -36.008 -0.346 -10.404 1.00 1.00 H new ATOM 0 HB3 SER A 4 -36.456 -0.341 -8.710 1.00 1.00 H new ATOM 0 HG SER A 4 -34.539 0.961 -8.297 1.00 1.00 H new ATOM 49 N ARG A 5 -32.233 -1.722 -8.943 1.00 1.00 N ATOM 50 CA ARG A 5 -30.838 -1.374 -9.235 1.00 1.00 C ATOM 51 C ARG A 5 -30.453 -1.759 -10.668 1.00 1.00 C ATOM 52 O ARG A 5 -30.699 -2.882 -11.106 1.00 1.00 O ATOM 53 CB ARG A 5 -29.894 -2.085 -8.257 1.00 1.00 C ATOM 54 CG ARG A 5 -30.080 -1.520 -6.846 1.00 1.00 C ATOM 55 CD ARG A 5 -29.144 -2.248 -5.876 1.00 1.00 C ATOM 56 NE ARG A 5 -29.363 -1.781 -4.510 1.00 1.00 N ATOM 57 CZ ARG A 5 -28.937 -0.585 -4.111 1.00 1.00 C ATOM 58 NH1 ARG A 5 -29.133 -0.198 -2.880 1.00 1.00 N ATOM 59 NH2 ARG A 5 -28.324 0.204 -4.950 1.00 1.00 N ATOM 0 H ARG A 5 -32.353 -2.498 -8.291 1.00 1.00 H new ATOM 0 HA ARG A 5 -30.742 -0.294 -9.124 1.00 1.00 H new ATOM 0 HB2 ARG A 5 -30.095 -3.156 -8.258 1.00 1.00 H new ATOM 0 HB3 ARG A 5 -28.860 -1.954 -8.577 1.00 1.00 H new ATOM 0 HG2 ARG A 5 -29.867 -0.451 -6.840 1.00 1.00 H new ATOM 0 HG3 ARG A 5 -31.116 -1.641 -6.528 1.00 1.00 H new ATOM 0 HD2 ARG A 5 -29.317 -3.323 -5.932 1.00 1.00 H new ATOM 0 HD3 ARG A 5 -28.107 -2.076 -6.164 1.00 1.00 H new ATOM 0 HE ARG A 5 -29.852 -2.384 -3.848 1.00 1.00 H new ATOM 0 HH11 ARG A 5 -29.613 -0.812 -2.223 1.00 1.00 H new ATOM 0 HH12 ARG A 5 -28.806 0.719 -2.575 1.00 1.00 H new ATOM 0 HH21 ARG A 5 -28.171 -0.096 -5.913 1.00 1.00 H new ATOM 0 HH22 ARG A 5 -27.998 1.120 -4.643 1.00 1.00 H new ATOM 73 N ARG A 6 -29.824 -0.820 -11.384 1.00 1.00 N ATOM 74 CA ARG A 6 -29.378 -1.065 -12.757 1.00 1.00 C ATOM 75 C ARG A 6 -28.361 -0.003 -13.191 1.00 1.00 C ATOM 76 O ARG A 6 -28.512 1.180 -12.877 1.00 1.00 O ATOM 77 CB ARG A 6 -30.588 -1.144 -13.737 1.00 1.00 C ATOM 78 CG ARG A 6 -31.176 0.243 -14.108 1.00 1.00 C ATOM 79 CD ARG A 6 -32.181 0.688 -13.047 1.00 1.00 C ATOM 80 NE ARG A 6 -31.513 0.820 -11.764 1.00 1.00 N ATOM 81 CZ ARG A 6 -30.917 1.957 -11.400 1.00 1.00 C ATOM 82 NH1 ARG A 6 -30.319 2.051 -10.243 1.00 1.00 N ATOM 83 NH2 ARG A 6 -30.925 2.984 -12.203 1.00 1.00 N ATOM 0 H ARG A 6 -29.613 0.115 -11.034 1.00 1.00 H new ATOM 0 HA ARG A 6 -28.879 -2.033 -12.788 1.00 1.00 H new ATOM 0 HB2 ARG A 6 -30.274 -1.652 -14.649 1.00 1.00 H new ATOM 0 HB3 ARG A 6 -31.371 -1.753 -13.286 1.00 1.00 H new ATOM 0 HG2 ARG A 6 -30.374 0.976 -14.191 1.00 1.00 H new ATOM 0 HG3 ARG A 6 -31.662 0.192 -15.082 1.00 1.00 H new ATOM 0 HD2 ARG A 6 -32.630 1.639 -13.334 1.00 1.00 H new ATOM 0 HD3 ARG A 6 -32.991 -0.037 -12.973 1.00 1.00 H new ATOM 0 HE ARG A 6 -31.499 0.024 -11.126 1.00 1.00 H new ATOM 0 HH11 ARG A 6 -30.305 1.252 -9.610 1.00 1.00 H new ATOM 0 HH12 ARG A 6 -29.866 2.924 -9.973 1.00 1.00 H new ATOM 0 HH21 ARG A 6 -31.387 2.919 -13.110 1.00 1.00 H new ATOM 0 HH22 ARG A 6 -30.469 3.853 -11.924 1.00 1.00 H new ATOM 97 N ASN A 7 -27.326 -0.427 -13.912 1.00 1.00 N ATOM 98 CA ASN A 7 -26.302 0.505 -14.385 1.00 1.00 C ATOM 99 C ASN A 7 -25.874 1.470 -13.282 1.00 1.00 C ATOM 100 O ASN A 7 -26.081 2.678 -13.396 1.00 1.00 O ATOM 101 CB ASN A 7 -26.828 1.297 -15.581 1.00 1.00 C ATOM 102 CG ASN A 7 -25.718 2.190 -16.142 1.00 1.00 C ATOM 103 OD1 ASN A 7 -24.998 1.774 -17.049 1.00 1.00 O ATOM 104 ND2 ASN A 7 -25.509 3.388 -15.648 1.00 1.00 N ATOM 0 H ASN A 7 -27.173 -1.399 -14.180 1.00 1.00 H new ATOM 0 HA ASN A 7 -25.432 -0.080 -14.684 1.00 1.00 H new ATOM 0 HB2 ASN A 7 -27.183 0.614 -16.353 1.00 1.00 H new ATOM 0 HB3 ASN A 7 -27.680 1.907 -15.279 1.00 1.00 H new ATOM 0 HD21 ASN A 7 -24.754 3.967 -16.016 1.00 1.00 H new ATOM 0 HD22 ASN A 7 -26.101 3.740 -14.896 1.00 1.00 H new ATOM 111 N ARG A 8 -25.285 0.922 -12.219 1.00 1.00 N ATOM 112 CA ARG A 8 -24.824 1.734 -11.076 1.00 1.00 C ATOM 113 C ARG A 8 -24.347 3.116 -11.547 1.00 1.00 C ATOM 114 O ARG A 8 -24.989 4.130 -11.270 1.00 1.00 O ATOM 115 CB ARG A 8 -23.667 1.005 -10.319 1.00 1.00 C ATOM 116 CG ARG A 8 -24.024 0.784 -8.837 1.00 1.00 C ATOM 117 CD ARG A 8 -25.089 -0.313 -8.707 1.00 1.00 C ATOM 118 NE ARG A 8 -25.169 -0.782 -7.329 1.00 1.00 N ATOM 119 CZ ARG A 8 -25.700 -0.032 -6.371 1.00 1.00 C ATOM 120 NH1 ARG A 8 -25.787 -0.496 -5.154 1.00 1.00 N ATOM 121 NH2 ARG A 8 -26.126 1.172 -6.640 1.00 1.00 N ATOM 0 H ARG A 8 -25.113 -0.078 -12.119 1.00 1.00 H new ATOM 0 HA ARG A 8 -25.665 1.867 -10.396 1.00 1.00 H new ATOM 0 HB2 ARG A 8 -23.466 0.045 -10.794 1.00 1.00 H new ATOM 0 HB3 ARG A 8 -22.753 1.594 -10.392 1.00 1.00 H new ATOM 0 HG2 ARG A 8 -23.131 0.503 -8.278 1.00 1.00 H new ATOM 0 HG3 ARG A 8 -24.393 1.713 -8.402 1.00 1.00 H new ATOM 0 HD2 ARG A 8 -26.058 0.073 -9.024 1.00 1.00 H new ATOM 0 HD3 ARG A 8 -24.846 -1.145 -9.368 1.00 1.00 H new ATOM 0 HE ARG A 8 -24.809 -1.707 -7.096 1.00 1.00 H new ATOM 0 HH11 ARG A 8 -25.447 -1.434 -4.940 1.00 1.00 H new ATOM 0 HH12 ARG A 8 -26.195 0.079 -4.417 1.00 1.00 H new ATOM 0 HH21 ARG A 8 -26.051 1.539 -7.589 1.00 1.00 H new ATOM 0 HH22 ARG A 8 -26.534 1.746 -5.902 1.00 1.00 H new ATOM 135 N LEU A 9 -23.224 3.142 -12.264 1.00 1.00 N ATOM 136 CA LEU A 9 -22.685 4.401 -12.769 1.00 1.00 C ATOM 137 C LEU A 9 -21.509 4.145 -13.715 1.00 1.00 C ATOM 138 O LEU A 9 -20.477 4.803 -13.614 1.00 1.00 O ATOM 139 CB LEU A 9 -22.222 5.276 -11.594 1.00 1.00 C ATOM 140 CG LEU A 9 -22.037 6.740 -12.048 1.00 1.00 C ATOM 141 CD1 LEU A 9 -23.382 7.483 -12.026 1.00 1.00 C ATOM 142 CD2 LEU A 9 -21.061 7.452 -11.100 1.00 1.00 C ATOM 0 H LEU A 9 -22.677 2.316 -12.505 1.00 1.00 H new ATOM 0 HA LEU A 9 -23.470 4.917 -13.322 1.00 1.00 H new ATOM 0 HB2 LEU A 9 -22.954 5.229 -10.788 1.00 1.00 H new ATOM 0 HB3 LEU A 9 -21.283 4.892 -11.195 1.00 1.00 H new ATOM 0 HG LEU A 9 -21.642 6.741 -13.064 1.00 1.00 H new ATOM 0 HD11 LEU A 9 -23.234 8.514 -12.349 1.00 1.00 H new ATOM 0 HD12 LEU A 9 -24.082 6.989 -12.700 1.00 1.00 H new ATOM 0 HD13 LEU A 9 -23.786 7.474 -11.014 1.00 1.00 H new ATOM 0 HD21 LEU A 9 -20.931 8.485 -11.421 1.00 1.00 H new ATOM 0 HD22 LEU A 9 -21.461 7.435 -10.086 1.00 1.00 H new ATOM 0 HD23 LEU A 9 -20.098 6.942 -11.119 1.00 1.00 H new ATOM 154 N LEU A 10 -21.691 3.180 -14.622 1.00 1.00 N ATOM 155 CA LEU A 10 -20.664 2.798 -15.613 1.00 1.00 C ATOM 156 C LEU A 10 -19.229 3.046 -15.130 1.00 1.00 C ATOM 157 O LEU A 10 -18.796 4.182 -14.950 1.00 1.00 O ATOM 158 CB LEU A 10 -20.890 3.523 -16.955 1.00 1.00 C ATOM 159 CG LEU A 10 -21.115 5.044 -16.747 1.00 1.00 C ATOM 160 CD1 LEU A 10 -20.596 5.820 -17.969 1.00 1.00 C ATOM 161 CD2 LEU A 10 -22.617 5.347 -16.566 1.00 1.00 C ATOM 0 H LEU A 10 -22.552 2.638 -14.695 1.00 1.00 H new ATOM 0 HA LEU A 10 -20.777 1.723 -15.752 1.00 1.00 H new ATOM 0 HB2 LEU A 10 -20.028 3.367 -17.604 1.00 1.00 H new ATOM 0 HB3 LEU A 10 -21.753 3.092 -17.462 1.00 1.00 H new ATOM 0 HG LEU A 10 -20.574 5.352 -15.852 1.00 1.00 H new ATOM 0 HD11 LEU A 10 -20.757 6.887 -17.817 1.00 1.00 H new ATOM 0 HD12 LEU A 10 -19.531 5.628 -18.096 1.00 1.00 H new ATOM 0 HD13 LEU A 10 -21.132 5.496 -18.861 1.00 1.00 H new ATOM 0 HD21 LEU A 10 -22.757 6.418 -16.421 1.00 1.00 H new ATOM 0 HD22 LEU A 10 -23.162 5.026 -17.454 1.00 1.00 H new ATOM 0 HD23 LEU A 10 -22.994 4.811 -15.695 1.00 1.00 H new ATOM 173 N GLN A 11 -18.492 1.951 -14.960 1.00 1.00 N ATOM 174 CA GLN A 11 -17.090 2.006 -14.517 1.00 1.00 C ATOM 175 C GLN A 11 -17.021 2.217 -13.003 1.00 1.00 C ATOM 176 O GLN A 11 -17.514 3.212 -12.470 1.00 1.00 O ATOM 177 CB GLN A 11 -16.297 3.087 -15.318 1.00 1.00 C ATOM 178 CG GLN A 11 -15.866 4.275 -14.441 1.00 1.00 C ATOM 179 CD GLN A 11 -15.102 5.283 -15.295 1.00 1.00 C ATOM 180 OE1 GLN A 11 -14.311 4.895 -16.153 1.00 1.00 O ATOM 181 NE2 GLN A 11 -15.298 6.557 -15.114 1.00 1.00 N ATOM 0 H GLN A 11 -18.840 1.006 -15.122 1.00 1.00 H new ATOM 0 HA GLN A 11 -16.608 1.051 -14.728 1.00 1.00 H new ATOM 0 HB2 GLN A 11 -15.413 2.629 -15.763 1.00 1.00 H new ATOM 0 HB3 GLN A 11 -16.915 3.451 -16.139 1.00 1.00 H new ATOM 0 HG2 GLN A 11 -16.741 4.748 -13.995 1.00 1.00 H new ATOM 0 HG3 GLN A 11 -15.239 3.927 -13.620 1.00 1.00 H new ATOM 0 HE21 GLN A 11 -15.955 6.876 -14.402 1.00 1.00 H new ATOM 0 HE22 GLN A 11 -14.795 7.237 -15.685 1.00 1.00 H new ATOM 190 N SER A 12 -16.423 1.244 -12.327 1.00 1.00 N ATOM 191 CA SER A 12 -16.301 1.286 -10.868 1.00 1.00 C ATOM 192 C SER A 12 -17.655 0.966 -10.242 1.00 1.00 C ATOM 193 O SER A 12 -18.691 1.175 -10.871 1.00 1.00 O ATOM 194 CB SER A 12 -15.833 2.672 -10.413 1.00 1.00 C ATOM 195 OG SER A 12 -16.967 3.498 -10.178 1.00 1.00 O ATOM 0 H SER A 12 -16.014 0.416 -12.761 1.00 1.00 H new ATOM 0 HA SER A 12 -15.565 0.549 -10.548 1.00 1.00 H new ATOM 0 HB2 SER A 12 -15.236 2.587 -9.505 1.00 1.00 H new ATOM 0 HB3 SER A 12 -15.194 3.120 -11.174 1.00 1.00 H new ATOM 0 HG SER A 12 -17.500 3.563 -10.998 1.00 1.00 H new ATOM 201 N ASP A 13 -17.652 0.459 -9.004 1.00 1.00 N ATOM 202 CA ASP A 13 -18.902 0.118 -8.320 1.00 1.00 C ATOM 203 C ASP A 13 -19.197 1.116 -7.208 1.00 1.00 C ATOM 204 O ASP A 13 -18.296 1.572 -6.508 1.00 1.00 O ATOM 205 CB ASP A 13 -18.826 -1.307 -7.758 1.00 1.00 C ATOM 206 CG ASP A 13 -17.674 -1.447 -6.768 1.00 1.00 C ATOM 207 OD1 ASP A 13 -17.131 -0.434 -6.367 1.00 1.00 O ATOM 208 OD2 ASP A 13 -17.350 -2.571 -6.426 1.00 1.00 O ATOM 0 H ASP A 13 -16.808 0.278 -8.461 1.00 1.00 H new ATOM 0 HA ASP A 13 -19.716 0.165 -9.043 1.00 1.00 H new ATOM 0 HB2 ASP A 13 -19.765 -1.557 -7.265 1.00 1.00 H new ATOM 0 HB3 ASP A 13 -18.696 -2.017 -8.575 1.00 1.00 H new ATOM 213 N TYR A 14 -20.471 1.467 -7.072 1.00 1.00 N ATOM 214 CA TYR A 14 -20.900 2.427 -6.072 1.00 1.00 C ATOM 215 C TYR A 14 -20.498 2.002 -4.668 1.00 1.00 C ATOM 216 O TYR A 14 -20.694 2.758 -3.717 1.00 1.00 O ATOM 217 CB TYR A 14 -22.425 2.565 -6.159 1.00 1.00 C ATOM 218 CG TYR A 14 -22.901 3.714 -5.309 1.00 1.00 C ATOM 219 CD1 TYR A 14 -23.079 4.975 -5.880 1.00 1.00 C ATOM 220 CD2 TYR A 14 -23.163 3.516 -3.952 1.00 1.00 C ATOM 221 CE1 TYR A 14 -23.520 6.046 -5.092 1.00 1.00 C ATOM 222 CE2 TYR A 14 -23.604 4.582 -3.159 1.00 1.00 C ATOM 223 CZ TYR A 14 -23.781 5.850 -3.729 1.00 1.00 C ATOM 224 OH TYR A 14 -24.214 6.903 -2.950 1.00 1.00 O ATOM 0 H TYR A 14 -21.226 1.096 -7.648 1.00 1.00 H new ATOM 0 HA TYR A 14 -20.413 3.382 -6.271 1.00 1.00 H new ATOM 0 HB2 TYR A 14 -22.723 2.724 -7.195 1.00 1.00 H new ATOM 0 HB3 TYR A 14 -22.899 1.640 -5.829 1.00 1.00 H new ATOM 0 HD1 TYR A 14 -22.877 5.125 -6.930 1.00 1.00 H new ATOM 0 HD2 TYR A 14 -23.025 2.539 -3.513 1.00 1.00 H new ATOM 0 HE1 TYR A 14 -23.659 7.021 -5.534 1.00 1.00 H new ATOM 0 HE2 TYR A 14 -23.807 4.427 -2.110 1.00 1.00 H new ATOM 0 HH TYR A 14 -24.349 6.595 -2.029 1.00 1.00 H new ATOM 234 N MET A 15 -19.942 0.793 -4.556 1.00 1.00 N ATOM 235 CA MET A 15 -19.509 0.224 -3.265 1.00 1.00 C ATOM 236 C MET A 15 -20.088 1.002 -2.077 1.00 1.00 C ATOM 237 O MET A 15 -19.373 1.739 -1.401 1.00 1.00 O ATOM 238 CB MET A 15 -17.972 0.192 -3.191 1.00 1.00 C ATOM 239 CG MET A 15 -17.482 -0.446 -1.872 1.00 1.00 C ATOM 240 SD MET A 15 -18.311 -2.034 -1.567 1.00 1.00 S ATOM 241 CE MET A 15 -19.164 -1.578 -0.032 1.00 1.00 C ATOM 0 H MET A 15 -19.777 0.177 -5.352 1.00 1.00 H new ATOM 0 HA MET A 15 -19.892 -0.795 -3.204 1.00 1.00 H new ATOM 0 HB2 MET A 15 -17.578 -0.371 -4.037 1.00 1.00 H new ATOM 0 HB3 MET A 15 -17.582 1.206 -3.273 1.00 1.00 H new ATOM 0 HG2 MET A 15 -16.404 -0.598 -1.916 1.00 1.00 H new ATOM 0 HG3 MET A 15 -17.674 0.234 -1.042 1.00 1.00 H new ATOM 0 HE1 MET A 15 -19.250 -2.454 0.611 1.00 1.00 H new ATOM 0 HE2 MET A 15 -18.596 -0.804 0.484 1.00 1.00 H new ATOM 0 HE3 MET A 15 -20.159 -1.201 -0.267 1.00 1.00 H new ATOM 251 N ASN A 16 -21.406 0.842 -1.878 1.00 1.00 N ATOM 252 CA ASN A 16 -22.157 1.530 -0.800 1.00 1.00 C ATOM 253 C ASN A 16 -21.232 2.119 0.268 1.00 1.00 C ATOM 254 O ASN A 16 -20.311 1.452 0.731 1.00 1.00 O ATOM 255 CB ASN A 16 -23.155 0.562 -0.138 1.00 1.00 C ATOM 256 CG ASN A 16 -23.803 1.218 1.081 1.00 1.00 C ATOM 257 OD1 ASN A 16 -24.124 0.535 2.054 1.00 1.00 O ATOM 258 ND2 ASN A 16 -24.012 2.508 1.089 1.00 1.00 N ATOM 0 H ASN A 16 -21.986 0.234 -2.456 1.00 1.00 H new ATOM 0 HA ASN A 16 -22.696 2.354 -1.267 1.00 1.00 H new ATOM 0 HB2 ASN A 16 -23.923 0.274 -0.856 1.00 1.00 H new ATOM 0 HB3 ASN A 16 -22.641 -0.351 0.162 1.00 1.00 H new ATOM 0 HD21 ASN A 16 -24.441 2.950 1.902 1.00 1.00 H new ATOM 0 HD22 ASN A 16 -23.746 3.073 0.282 1.00 1.00 H new ATOM 265 N MET A 17 -21.500 3.383 0.620 1.00 1.00 N ATOM 266 CA MET A 17 -20.711 4.144 1.612 1.00 1.00 C ATOM 267 C MET A 17 -19.741 5.049 0.864 1.00 1.00 C ATOM 268 O MET A 17 -19.434 6.162 1.295 1.00 1.00 O ATOM 269 CB MET A 17 -19.879 3.259 2.566 1.00 1.00 C ATOM 270 CG MET A 17 -20.742 2.187 3.281 1.00 1.00 C ATOM 271 SD MET A 17 -19.824 0.621 3.346 1.00 1.00 S ATOM 272 CE MET A 17 -21.238 -0.471 3.633 1.00 1.00 C ATOM 0 H MET A 17 -22.275 3.915 0.225 1.00 1.00 H new ATOM 0 HA MET A 17 -21.428 4.695 2.220 1.00 1.00 H new ATOM 0 HB2 MET A 17 -19.087 2.767 2.002 1.00 1.00 H new ATOM 0 HB3 MET A 17 -19.395 3.889 3.312 1.00 1.00 H new ATOM 0 HG2 MET A 17 -20.991 2.518 4.289 1.00 1.00 H new ATOM 0 HG3 MET A 17 -21.683 2.048 2.749 1.00 1.00 H new ATOM 0 HE1 MET A 17 -20.882 -1.479 3.847 1.00 1.00 H new ATOM 0 HE2 MET A 17 -21.816 -0.103 4.480 1.00 1.00 H new ATOM 0 HE3 MET A 17 -21.869 -0.491 2.744 1.00 1.00 H new ATOM 282 N THR A 18 -19.258 4.539 -0.262 1.00 1.00 N ATOM 283 CA THR A 18 -18.313 5.255 -1.104 1.00 1.00 C ATOM 284 C THR A 18 -17.857 4.300 -2.228 1.00 1.00 C ATOM 285 O THR A 18 -17.543 3.148 -1.934 1.00 1.00 O ATOM 286 CB THR A 18 -17.116 5.720 -0.233 1.00 1.00 C ATOM 287 OG1 THR A 18 -17.252 7.108 0.039 1.00 1.00 O ATOM 288 CG2 THR A 18 -15.767 5.481 -0.930 1.00 1.00 C ATOM 0 H THR A 18 -19.512 3.617 -0.616 1.00 1.00 H new ATOM 0 HA THR A 18 -18.767 6.138 -1.553 1.00 1.00 H new ATOM 0 HB THR A 18 -17.128 5.137 0.688 1.00 1.00 H new ATOM 0 HG1 THR A 18 -18.062 7.259 0.570 1.00 1.00 H new ATOM 0 HG21 THR A 18 -14.958 5.822 -0.284 1.00 1.00 H new ATOM 0 HG22 THR A 18 -15.646 4.417 -1.133 1.00 1.00 H new ATOM 0 HG23 THR A 18 -15.739 6.035 -1.868 1.00 1.00 H new ATOM 296 N PRO A 19 -17.785 4.710 -3.483 1.00 1.00 N ATOM 297 CA PRO A 19 -17.327 3.778 -4.556 1.00 1.00 C ATOM 298 C PRO A 19 -15.949 3.188 -4.240 1.00 1.00 C ATOM 299 O PRO A 19 -15.104 3.858 -3.650 1.00 1.00 O ATOM 300 CB PRO A 19 -17.281 4.647 -5.826 1.00 1.00 C ATOM 301 CG PRO A 19 -18.182 5.805 -5.545 1.00 1.00 C ATOM 302 CD PRO A 19 -18.120 6.045 -4.032 1.00 1.00 C ATOM 0 HA PRO A 19 -17.991 2.921 -4.663 1.00 1.00 H new ATOM 0 HB2 PRO A 19 -16.265 4.981 -6.037 1.00 1.00 H new ATOM 0 HB3 PRO A 19 -17.620 4.087 -6.698 1.00 1.00 H new ATOM 0 HG2 PRO A 19 -17.858 6.690 -6.092 1.00 1.00 H new ATOM 0 HG3 PRO A 19 -19.202 5.589 -5.862 1.00 1.00 H new ATOM 0 HD2 PRO A 19 -17.364 6.786 -3.774 1.00 1.00 H new ATOM 0 HD3 PRO A 19 -19.071 6.411 -3.644 1.00 1.00 H new ATOM 310 N ARG A 20 -15.743 1.922 -4.619 1.00 1.00 N ATOM 311 CA ARG A 20 -14.471 1.238 -4.359 1.00 1.00 C ATOM 312 C ARG A 20 -13.277 2.186 -4.460 1.00 1.00 C ATOM 313 O ARG A 20 -13.357 3.244 -5.082 1.00 1.00 O ATOM 314 CB ARG A 20 -14.263 0.076 -5.345 1.00 1.00 C ATOM 315 CG ARG A 20 -14.213 0.585 -6.817 1.00 1.00 C ATOM 316 CD ARG A 20 -13.111 -0.143 -7.596 1.00 1.00 C ATOM 317 NE ARG A 20 -13.242 0.126 -9.025 1.00 1.00 N ATOM 318 CZ ARG A 20 -12.911 1.306 -9.536 1.00 1.00 C ATOM 319 NH1 ARG A 20 -13.005 1.507 -10.820 1.00 1.00 N ATOM 320 NH2 ARG A 20 -12.504 2.269 -8.754 1.00 1.00 N ATOM 0 H ARG A 20 -16.436 1.353 -5.104 1.00 1.00 H new ATOM 0 HA ARG A 20 -14.529 0.856 -3.340 1.00 1.00 H new ATOM 0 HB2 ARG A 20 -13.336 -0.445 -5.106 1.00 1.00 H new ATOM 0 HB3 ARG A 20 -15.072 -0.646 -5.235 1.00 1.00 H new ATOM 0 HG2 ARG A 20 -15.177 0.421 -7.298 1.00 1.00 H new ATOM 0 HG3 ARG A 20 -14.029 1.659 -6.831 1.00 1.00 H new ATOM 0 HD2 ARG A 20 -12.132 0.183 -7.245 1.00 1.00 H new ATOM 0 HD3 ARG A 20 -13.174 -1.216 -7.413 1.00 1.00 H new ATOM 0 HE ARG A 20 -13.594 -0.606 -9.642 1.00 1.00 H new ATOM 0 HH11 ARG A 20 -13.332 0.759 -11.431 1.00 1.00 H new ATOM 0 HH12 ARG A 20 -12.751 2.413 -11.214 1.00 1.00 H new ATOM 0 HH21 ARG A 20 -12.440 2.116 -7.748 1.00 1.00 H new ATOM 0 HH22 ARG A 20 -12.250 3.174 -9.149 1.00 1.00 H new ATOM 334 N ARG A 21 -12.160 1.782 -3.860 1.00 1.00 N ATOM 335 CA ARG A 21 -10.954 2.595 -3.913 1.00 1.00 C ATOM 336 C ARG A 21 -10.453 2.662 -5.364 1.00 1.00 C ATOM 337 O ARG A 21 -10.449 1.642 -6.056 1.00 1.00 O ATOM 338 CB ARG A 21 -9.871 1.983 -3.010 1.00 1.00 C ATOM 339 CG ARG A 21 -9.963 0.451 -3.060 1.00 1.00 C ATOM 340 CD ARG A 21 -8.656 -0.174 -2.547 1.00 1.00 C ATOM 341 NE ARG A 21 -8.907 -1.520 -2.037 1.00 1.00 N ATOM 342 CZ ARG A 21 -9.326 -1.717 -0.791 1.00 1.00 C ATOM 343 NH1 ARG A 21 -9.539 -2.930 -0.355 1.00 1.00 N ATOM 344 NH2 ARG A 21 -9.521 -0.695 -0.001 1.00 1.00 N ATOM 0 H ARG A 21 -12.067 0.910 -3.340 1.00 1.00 H new ATOM 0 HA ARG A 21 -11.177 3.602 -3.560 1.00 1.00 H new ATOM 0 HB2 ARG A 21 -8.884 2.309 -3.337 1.00 1.00 H new ATOM 0 HB3 ARG A 21 -9.998 2.332 -1.985 1.00 1.00 H new ATOM 0 HG2 ARG A 21 -10.801 0.109 -2.453 1.00 1.00 H new ATOM 0 HG3 ARG A 21 -10.155 0.124 -4.082 1.00 1.00 H new ATOM 0 HD2 ARG A 21 -7.922 -0.213 -3.352 1.00 1.00 H new ATOM 0 HD3 ARG A 21 -8.231 0.448 -1.759 1.00 1.00 H new ATOM 0 HE ARG A 21 -8.758 -2.323 -2.648 1.00 1.00 H new ATOM 0 HH11 ARG A 21 -9.384 -3.728 -0.971 1.00 1.00 H new ATOM 0 HH12 ARG A 21 -9.860 -3.079 0.601 1.00 1.00 H new ATOM 0 HH21 ARG A 21 -9.352 0.252 -0.341 1.00 1.00 H new ATOM 0 HH22 ARG A 21 -9.843 -0.844 0.955 1.00 1.00 H new ATOM 358 N PRO A 22 -10.035 3.813 -5.851 1.00 1.00 N ATOM 359 CA PRO A 22 -9.539 3.942 -7.252 1.00 1.00 C ATOM 360 C PRO A 22 -8.103 3.437 -7.401 1.00 1.00 C ATOM 361 O PRO A 22 -7.172 4.228 -7.553 1.00 1.00 O ATOM 362 CB PRO A 22 -9.628 5.448 -7.501 1.00 1.00 C ATOM 363 CG PRO A 22 -9.339 6.053 -6.169 1.00 1.00 C ATOM 364 CD PRO A 22 -9.980 5.112 -5.143 1.00 1.00 C ATOM 0 HA PRO A 22 -10.113 3.347 -7.963 1.00 1.00 H new ATOM 0 HB2 PRO A 22 -8.906 5.772 -8.251 1.00 1.00 H new ATOM 0 HB3 PRO A 22 -10.615 5.735 -7.864 1.00 1.00 H new ATOM 0 HG2 PRO A 22 -8.265 6.142 -6.003 1.00 1.00 H new ATOM 0 HG3 PRO A 22 -9.757 7.057 -6.095 1.00 1.00 H new ATOM 0 HD2 PRO A 22 -9.386 5.047 -4.232 1.00 1.00 H new ATOM 0 HD3 PRO A 22 -10.974 5.453 -4.852 1.00 1.00 H new ATOM 372 N GLY A 23 -7.933 2.116 -7.356 1.00 1.00 N ATOM 373 CA GLY A 23 -6.599 1.520 -7.489 1.00 1.00 C ATOM 374 C GLY A 23 -5.578 2.300 -6.667 1.00 1.00 C ATOM 375 O GLY A 23 -5.713 2.429 -5.450 1.00 1.00 O ATOM 0 H GLY A 23 -8.690 1.444 -7.230 1.00 1.00 H new ATOM 0 HA2 GLY A 23 -6.624 0.482 -7.158 1.00 1.00 H new ATOM 0 HA3 GLY A 23 -6.301 1.513 -8.537 1.00 1.00 H new ATOM 379 N LEU A 24 -4.561 2.828 -7.339 1.00 1.00 N ATOM 380 CA LEU A 24 -3.523 3.605 -6.655 1.00 1.00 C ATOM 381 C LEU A 24 -2.559 2.674 -5.914 1.00 1.00 C ATOM 382 O LEU A 24 -2.108 2.985 -4.810 1.00 1.00 O ATOM 383 CB LEU A 24 -4.191 4.586 -5.663 1.00 1.00 C ATOM 384 CG LEU A 24 -3.413 5.919 -5.535 1.00 1.00 C ATOM 385 CD1 LEU A 24 -1.968 5.675 -5.078 1.00 1.00 C ATOM 386 CD2 LEU A 24 -3.418 6.693 -6.871 1.00 1.00 C ATOM 0 H LEU A 24 -4.430 2.736 -8.346 1.00 1.00 H new ATOM 0 HA LEU A 24 -2.952 4.169 -7.392 1.00 1.00 H new ATOM 0 HB2 LEU A 24 -5.209 4.793 -5.992 1.00 1.00 H new ATOM 0 HB3 LEU A 24 -4.262 4.115 -4.683 1.00 1.00 H new ATOM 0 HG LEU A 24 -3.919 6.521 -4.780 1.00 1.00 H new ATOM 0 HD11 LEU A 24 -1.446 6.628 -4.997 1.00 1.00 H new ATOM 0 HD12 LEU A 24 -1.972 5.180 -4.107 1.00 1.00 H new ATOM 0 HD13 LEU A 24 -1.458 5.043 -5.805 1.00 1.00 H new ATOM 0 HD21 LEU A 24 -2.865 7.625 -6.754 1.00 1.00 H new ATOM 0 HD22 LEU A 24 -2.947 6.087 -7.645 1.00 1.00 H new ATOM 0 HD23 LEU A 24 -4.446 6.915 -7.159 1.00 1.00 H new ATOM 398 N THR A 25 -2.237 1.536 -6.531 1.00 1.00 N ATOM 399 CA THR A 25 -1.306 0.574 -5.925 1.00 1.00 C ATOM 400 C THR A 25 -0.031 0.511 -6.754 1.00 1.00 C ATOM 401 O THR A 25 0.998 1.036 -6.335 1.00 1.00 O ATOM 402 CB THR A 25 -1.949 -0.821 -5.846 1.00 1.00 C ATOM 403 OG1 THR A 25 -2.461 -1.165 -7.122 1.00 1.00 O ATOM 404 CG2 THR A 25 -3.096 -0.847 -4.811 1.00 1.00 C ATOM 0 H THR A 25 -2.602 1.257 -7.442 1.00 1.00 H new ATOM 0 HA THR A 25 -1.067 0.902 -4.913 1.00 1.00 H new ATOM 0 HB THR A 25 -1.190 -1.538 -5.534 1.00 1.00 H new ATOM 0 HG1 THR A 25 -2.871 -2.054 -7.081 1.00 1.00 H new ATOM 0 HG21 THR A 25 -3.532 -1.845 -4.776 1.00 1.00 H new ATOM 0 HG22 THR A 25 -2.704 -0.588 -3.827 1.00 1.00 H new ATOM 0 HG23 THR A 25 -3.862 -0.126 -5.098 1.00 1.00 H new ATOM 412 N ARG A 26 -0.129 -0.126 -7.933 1.00 1.00 N ATOM 413 CA ARG A 26 1.001 -0.275 -8.877 1.00 1.00 C ATOM 414 C ARG A 26 2.295 0.354 -8.345 1.00 1.00 C ATOM 415 O ARG A 26 2.786 1.343 -8.888 1.00 1.00 O ATOM 416 CB ARG A 26 0.628 0.366 -10.232 1.00 1.00 C ATOM 417 CG ARG A 26 -0.235 1.633 -10.012 1.00 1.00 C ATOM 418 CD ARG A 26 -1.726 1.288 -10.120 1.00 1.00 C ATOM 419 NE ARG A 26 -2.044 0.821 -11.467 1.00 1.00 N ATOM 420 CZ ARG A 26 -2.334 1.677 -12.445 1.00 1.00 C ATOM 421 NH1 ARG A 26 -2.616 1.233 -13.640 1.00 1.00 N ATOM 422 NH2 ARG A 26 -2.337 2.959 -12.206 1.00 1.00 N ATOM 0 H ARG A 26 -0.994 -0.554 -8.263 1.00 1.00 H new ATOM 0 HA ARG A 26 1.187 -1.342 -9.001 1.00 1.00 H new ATOM 0 HB2 ARG A 26 1.534 0.626 -10.780 1.00 1.00 H new ATOM 0 HB3 ARG A 26 0.081 -0.352 -10.843 1.00 1.00 H new ATOM 0 HG2 ARG A 26 -0.024 2.059 -9.031 1.00 1.00 H new ATOM 0 HG3 ARG A 26 0.024 2.391 -10.751 1.00 1.00 H new ATOM 0 HD2 ARG A 26 -1.981 0.518 -9.392 1.00 1.00 H new ATOM 0 HD3 ARG A 26 -2.327 2.165 -9.881 1.00 1.00 H new ATOM 0 HE ARG A 26 -2.044 -0.180 -11.662 1.00 1.00 H new ATOM 0 HH11 ARG A 26 -2.614 0.230 -13.825 1.00 1.00 H new ATOM 0 HH12 ARG A 26 -2.838 1.889 -14.389 1.00 1.00 H new ATOM 0 HH21 ARG A 26 -2.118 3.304 -11.272 1.00 1.00 H new ATOM 0 HH22 ARG A 26 -2.559 3.617 -12.953 1.00 1.00 H new ATOM 436 N LYS A 27 2.821 -0.226 -7.270 1.00 1.00 N ATOM 437 CA LYS A 27 4.046 0.286 -6.649 1.00 1.00 C ATOM 438 C LYS A 27 5.249 0.258 -7.605 1.00 1.00 C ATOM 439 O LYS A 27 6.090 1.155 -7.548 1.00 1.00 O ATOM 440 CB LYS A 27 4.373 -0.509 -5.363 1.00 1.00 C ATOM 441 CG LYS A 27 5.530 0.160 -4.572 1.00 1.00 C ATOM 442 CD LYS A 27 6.892 -0.460 -4.946 1.00 1.00 C ATOM 443 CE LYS A 27 7.950 -0.028 -3.919 1.00 1.00 C ATOM 444 NZ LYS A 27 7.628 1.336 -3.412 1.00 1.00 N ATOM 0 H LYS A 27 2.424 -1.046 -6.811 1.00 1.00 H new ATOM 0 HA LYS A 27 3.858 1.329 -6.395 1.00 1.00 H new ATOM 0 HB2 LYS A 27 3.485 -0.570 -4.733 1.00 1.00 H new ATOM 0 HB3 LYS A 27 4.649 -1.531 -5.624 1.00 1.00 H new ATOM 0 HG2 LYS A 27 5.545 1.230 -4.780 1.00 1.00 H new ATOM 0 HG3 LYS A 27 5.357 0.045 -3.502 1.00 1.00 H new ATOM 0 HD2 LYS A 27 6.815 -1.547 -4.969 1.00 1.00 H new ATOM 0 HD3 LYS A 27 7.187 -0.140 -5.945 1.00 1.00 H new ATOM 0 HE2 LYS A 27 7.979 -0.737 -3.092 1.00 1.00 H new ATOM 0 HE3 LYS A 27 8.939 -0.032 -4.377 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 8.457 1.729 -2.923 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 7.372 1.952 -4.210 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 6.829 1.280 -2.748 1.00 1.00 H new ATOM 458 N PRO A 28 5.381 -0.734 -8.465 1.00 1.00 N ATOM 459 CA PRO A 28 6.554 -0.812 -9.397 1.00 1.00 C ATOM 460 C PRO A 28 6.689 0.414 -10.306 1.00 1.00 C ATOM 461 O PRO A 28 5.697 0.963 -10.784 1.00 1.00 O ATOM 462 CB PRO A 28 6.291 -2.087 -10.220 1.00 1.00 C ATOM 463 CG PRO A 28 5.344 -2.894 -9.391 1.00 1.00 C ATOM 464 CD PRO A 28 4.470 -1.881 -8.659 1.00 1.00 C ATOM 0 HA PRO A 28 7.494 -0.838 -8.846 1.00 1.00 H new ATOM 0 HB2 PRO A 28 5.859 -1.847 -11.192 1.00 1.00 H new ATOM 0 HB3 PRO A 28 7.215 -2.633 -10.408 1.00 1.00 H new ATOM 0 HG2 PRO A 28 4.741 -3.553 -10.016 1.00 1.00 H new ATOM 0 HG3 PRO A 28 5.883 -3.528 -8.687 1.00 1.00 H new ATOM 0 HD2 PRO A 28 3.594 -1.606 -9.246 1.00 1.00 H new ATOM 0 HD3 PRO A 28 4.107 -2.273 -7.709 1.00 1.00 H new ATOM 472 N TYR A 29 7.940 0.816 -10.537 1.00 1.00 N ATOM 473 CA TYR A 29 8.255 1.965 -11.389 1.00 1.00 C ATOM 474 C TYR A 29 9.774 2.185 -11.397 1.00 1.00 C ATOM 475 O TYR A 29 10.270 3.224 -10.960 1.00 1.00 O ATOM 476 CB TYR A 29 7.520 3.216 -10.878 1.00 1.00 C ATOM 477 CG TYR A 29 8.074 4.463 -11.539 1.00 1.00 C ATOM 478 CD1 TYR A 29 7.853 4.694 -12.903 1.00 1.00 C ATOM 479 CD2 TYR A 29 8.811 5.385 -10.784 1.00 1.00 C ATOM 480 CE1 TYR A 29 8.372 5.847 -13.510 1.00 1.00 C ATOM 481 CE2 TYR A 29 9.328 6.536 -11.390 1.00 1.00 C ATOM 482 CZ TYR A 29 9.108 6.767 -12.753 1.00 1.00 C ATOM 483 OH TYR A 29 9.618 7.902 -13.352 1.00 1.00 O ATOM 0 H TYR A 29 8.760 0.357 -10.141 1.00 1.00 H new ATOM 0 HA TYR A 29 7.922 1.772 -12.409 1.00 1.00 H new ATOM 0 HB2 TYR A 29 6.454 3.129 -11.087 1.00 1.00 H new ATOM 0 HB3 TYR A 29 7.628 3.292 -9.796 1.00 1.00 H new ATOM 0 HD1 TYR A 29 7.284 3.985 -13.486 1.00 1.00 H new ATOM 0 HD2 TYR A 29 8.981 5.207 -9.732 1.00 1.00 H new ATOM 0 HE1 TYR A 29 8.204 6.025 -14.562 1.00 1.00 H new ATOM 0 HE2 TYR A 29 9.896 7.245 -10.806 1.00 1.00 H new ATOM 0 HH TYR A 29 10.102 8.434 -12.686 1.00 1.00 H new ATOM 493 N GLN A 30 10.498 1.174 -11.878 1.00 1.00 N ATOM 494 CA GLN A 30 11.969 1.219 -11.929 1.00 1.00 C ATOM 495 C GLN A 30 12.557 1.972 -10.733 1.00 1.00 C ATOM 496 O GLN A 30 13.205 3.004 -10.895 1.00 1.00 O ATOM 497 CB GLN A 30 12.457 1.860 -13.239 1.00 1.00 C ATOM 498 CG GLN A 30 11.782 3.216 -13.473 1.00 1.00 C ATOM 499 CD GLN A 30 12.477 3.938 -14.621 1.00 1.00 C ATOM 500 OE1 GLN A 30 13.102 3.303 -15.470 1.00 1.00 O ATOM 501 NE2 GLN A 30 12.407 5.239 -14.700 1.00 1.00 N ATOM 0 H GLN A 30 10.094 0.310 -12.240 1.00 1.00 H new ATOM 0 HA GLN A 30 12.318 0.187 -11.887 1.00 1.00 H new ATOM 0 HB2 GLN A 30 13.539 1.990 -13.203 1.00 1.00 H new ATOM 0 HB3 GLN A 30 12.243 1.194 -14.075 1.00 1.00 H new ATOM 0 HG2 GLN A 30 10.726 3.074 -13.705 1.00 1.00 H new ATOM 0 HG3 GLN A 30 11.831 3.820 -12.567 1.00 1.00 H new ATOM 0 HE21 GLN A 30 11.889 5.766 -13.997 1.00 1.00 H new ATOM 0 HE22 GLN A 30 12.870 5.729 -15.465 1.00 1.00 H new ATOM 510 N PRO A 31 12.354 1.468 -9.542 1.00 1.00 N ATOM 511 CA PRO A 31 12.885 2.104 -8.297 1.00 1.00 C ATOM 512 C PRO A 31 14.396 2.347 -8.358 1.00 1.00 C ATOM 513 O PRO A 31 14.886 3.385 -7.916 1.00 1.00 O ATOM 514 CB PRO A 31 12.548 1.089 -7.188 1.00 1.00 C ATOM 515 CG PRO A 31 11.412 0.275 -7.725 1.00 1.00 C ATOM 516 CD PRO A 31 11.591 0.241 -9.246 1.00 1.00 C ATOM 0 HA PRO A 31 12.446 3.088 -8.135 1.00 1.00 H new ATOM 0 HB2 PRO A 31 13.407 0.460 -6.957 1.00 1.00 H new ATOM 0 HB3 PRO A 31 12.266 1.595 -6.265 1.00 1.00 H new ATOM 0 HG2 PRO A 31 11.425 -0.732 -7.309 1.00 1.00 H new ATOM 0 HG3 PRO A 31 10.454 0.719 -7.456 1.00 1.00 H new ATOM 0 HD2 PRO A 31 12.130 -0.651 -9.565 1.00 1.00 H new ATOM 0 HD3 PRO A 31 10.630 0.234 -9.761 1.00 1.00 H new ATOM 524 N TYR A 32 15.117 1.364 -8.889 1.00 1.00 N ATOM 525 CA TYR A 32 16.582 1.438 -8.987 1.00 1.00 C ATOM 526 C TYR A 32 17.171 2.003 -7.689 1.00 1.00 C ATOM 527 O TYR A 32 17.160 3.206 -7.439 1.00 1.00 O ATOM 528 CB TYR A 32 17.001 2.254 -10.236 1.00 1.00 C ATOM 529 CG TYR A 32 17.173 3.728 -9.937 1.00 1.00 C ATOM 530 CD1 TYR A 32 16.092 4.609 -10.073 1.00 1.00 C ATOM 531 CD2 TYR A 32 18.426 4.218 -9.549 1.00 1.00 C ATOM 532 CE1 TYR A 32 16.265 5.976 -9.822 1.00 1.00 C ATOM 533 CE2 TYR A 32 18.599 5.585 -9.293 1.00 1.00 C ATOM 534 CZ TYR A 32 17.518 6.464 -9.431 1.00 1.00 C ATOM 535 OH TYR A 32 17.688 7.813 -9.191 1.00 1.00 O ATOM 0 H TYR A 32 14.715 0.503 -9.260 1.00 1.00 H new ATOM 0 HA TYR A 32 16.988 0.435 -9.114 1.00 1.00 H new ATOM 0 HB2 TYR A 32 17.936 1.855 -10.629 1.00 1.00 H new ATOM 0 HB3 TYR A 32 16.249 2.130 -11.015 1.00 1.00 H new ATOM 0 HD1 TYR A 32 15.124 4.234 -10.372 1.00 1.00 H new ATOM 0 HD2 TYR A 32 19.261 3.541 -9.447 1.00 1.00 H new ATOM 0 HE1 TYR A 32 15.431 6.654 -9.930 1.00 1.00 H new ATOM 0 HE2 TYR A 32 19.565 5.960 -8.990 1.00 1.00 H new ATOM 0 HH TYR A 32 18.616 7.984 -8.928 1.00 1.00 H new ATOM 545 N ALA A 33 17.655 1.093 -6.837 1.00 1.00 N ATOM 546 CA ALA A 33 18.212 1.470 -5.535 1.00 1.00 C ATOM 547 C ALA A 33 19.700 1.108 -5.413 1.00 1.00 C ATOM 548 O ALA A 33 20.023 -0.018 -5.038 1.00 1.00 O ATOM 549 CB ALA A 33 17.447 0.728 -4.437 1.00 1.00 C ATOM 0 H ALA A 33 17.672 0.091 -7.026 1.00 1.00 H new ATOM 0 HA ALA A 33 18.114 2.551 -5.434 1.00 1.00 H new ATOM 0 HB1 ALA A 33 17.853 1.001 -3.463 1.00 1.00 H new ATOM 0 HB2 ALA A 33 16.393 1.001 -4.480 1.00 1.00 H new ATOM 0 HB3 ALA A 33 17.550 -0.347 -4.585 1.00 1.00 H new ATOM 555 N PRO A 34 20.612 2.018 -5.686 1.00 1.00 N ATOM 556 CA PRO A 34 22.065 1.724 -5.549 1.00 1.00 C ATOM 557 C PRO A 34 22.503 1.834 -4.091 1.00 1.00 C ATOM 558 O PRO A 34 22.397 2.901 -3.485 1.00 1.00 O ATOM 559 CB PRO A 34 22.733 2.794 -6.417 1.00 1.00 C ATOM 560 CG PRO A 34 21.801 3.967 -6.373 1.00 1.00 C ATOM 561 CD PRO A 34 20.384 3.405 -6.151 1.00 1.00 C ATOM 0 HA PRO A 34 22.329 0.713 -5.858 1.00 1.00 H new ATOM 0 HB2 PRO A 34 23.718 3.058 -6.031 1.00 1.00 H new ATOM 0 HB3 PRO A 34 22.875 2.441 -7.438 1.00 1.00 H new ATOM 0 HG2 PRO A 34 22.076 4.649 -5.568 1.00 1.00 H new ATOM 0 HG3 PRO A 34 21.850 4.534 -7.302 1.00 1.00 H new ATOM 0 HD2 PRO A 34 19.836 3.988 -5.411 1.00 1.00 H new ATOM 0 HD3 PRO A 34 19.799 3.426 -7.070 1.00 1.00 H new ATOM 569 N ALA A 35 22.984 0.728 -3.528 1.00 1.00 N ATOM 570 CA ALA A 35 23.425 0.719 -2.126 1.00 1.00 C ATOM 571 C ALA A 35 24.762 0.013 -1.988 1.00 1.00 C ATOM 572 O ALA A 35 25.682 0.555 -1.373 1.00 1.00 O ATOM 573 CB ALA A 35 22.384 0.015 -1.246 1.00 1.00 C ATOM 0 H ALA A 35 23.080 -0.166 -4.010 1.00 1.00 H new ATOM 0 HA ALA A 35 23.535 1.753 -1.800 1.00 1.00 H new ATOM 0 HB1 ALA A 35 22.723 0.015 -0.210 1.00 1.00 H new ATOM 0 HB2 ALA A 35 21.432 0.542 -1.316 1.00 1.00 H new ATOM 0 HB3 ALA A 35 22.256 -1.013 -1.585 1.00 1.00 H new ATOM 579 N ARG A 36 24.845 -1.201 -2.560 1.00 1.00 N ATOM 580 CA ARG A 36 26.067 -2.030 -2.517 1.00 1.00 C ATOM 581 C ARG A 36 27.197 -1.369 -1.723 1.00 1.00 C ATOM 582 O ARG A 36 27.742 -0.345 -2.131 1.00 1.00 O ATOM 583 CB ARG A 36 26.537 -2.342 -3.952 1.00 1.00 C ATOM 584 CG ARG A 36 26.748 -1.046 -4.753 1.00 1.00 C ATOM 585 CD ARG A 36 26.938 -1.389 -6.233 1.00 1.00 C ATOM 586 NE ARG A 36 25.683 -1.867 -6.809 1.00 1.00 N ATOM 587 CZ ARG A 36 24.782 -1.023 -7.308 1.00 1.00 C ATOM 588 NH1 ARG A 36 23.667 -1.479 -7.806 1.00 1.00 N ATOM 589 NH2 ARG A 36 25.016 0.262 -7.301 1.00 1.00 N ATOM 0 H ARG A 36 24.072 -1.635 -3.064 1.00 1.00 H new ATOM 0 HA ARG A 36 25.814 -2.956 -2.000 1.00 1.00 H new ATOM 0 HB2 ARG A 36 27.467 -2.910 -3.919 1.00 1.00 H new ATOM 0 HB3 ARG A 36 25.799 -2.968 -4.453 1.00 1.00 H new ATOM 0 HG2 ARG A 36 25.890 -0.385 -4.629 1.00 1.00 H new ATOM 0 HG3 ARG A 36 27.620 -0.511 -4.377 1.00 1.00 H new ATOM 0 HD2 ARG A 36 27.283 -0.509 -6.776 1.00 1.00 H new ATOM 0 HD3 ARG A 36 27.709 -2.152 -6.340 1.00 1.00 H new ATOM 0 HE ARG A 36 25.493 -2.869 -6.829 1.00 1.00 H new ATOM 0 HH11 ARG A 36 23.485 -2.483 -7.813 1.00 1.00 H new ATOM 0 HH12 ARG A 36 22.977 -0.832 -8.188 1.00 1.00 H new ATOM 0 HH21 ARG A 36 25.889 0.619 -6.913 1.00 1.00 H new ATOM 0 HH22 ARG A 36 24.326 0.908 -7.683 1.00 1.00 H new ATOM 603 N ASP A 37 27.527 -1.947 -0.567 1.00 1.00 N ATOM 604 CA ASP A 37 28.584 -1.386 0.282 1.00 1.00 C ATOM 605 C ASP A 37 29.749 -0.914 -0.577 1.00 1.00 C ATOM 606 O ASP A 37 29.759 0.210 -1.062 1.00 1.00 O ATOM 607 CB ASP A 37 29.067 -2.431 1.298 1.00 1.00 C ATOM 608 CG ASP A 37 30.192 -1.850 2.147 1.00 1.00 C ATOM 609 OD1 ASP A 37 31.225 -1.525 1.584 1.00 1.00 O ATOM 610 OD2 ASP A 37 30.005 -1.740 3.347 1.00 1.00 O ATOM 0 H ASP A 37 27.087 -2.790 -0.199 1.00 1.00 H new ATOM 0 HA ASP A 37 28.177 -0.534 0.827 1.00 1.00 H new ATOM 0 HB2 ASP A 37 28.239 -2.739 1.937 1.00 1.00 H new ATOM 0 HB3 ASP A 37 29.416 -3.323 0.777 1.00 1.00 H new ATOM 615 N PHE A 38 30.698 -1.800 -0.795 1.00 1.00 N ATOM 616 CA PHE A 38 31.851 -1.494 -1.636 1.00 1.00 C ATOM 617 C PHE A 38 32.797 -2.700 -1.660 1.00 1.00 C ATOM 618 O PHE A 38 34.016 -2.564 -1.554 1.00 1.00 O ATOM 619 CB PHE A 38 32.566 -0.188 -1.156 1.00 1.00 C ATOM 620 CG PHE A 38 32.337 0.950 -2.149 1.00 1.00 C ATOM 621 CD1 PHE A 38 31.509 2.033 -1.808 1.00 1.00 C ATOM 622 CD2 PHE A 38 32.937 0.909 -3.421 1.00 1.00 C ATOM 623 CE1 PHE A 38 31.281 3.062 -2.732 1.00 1.00 C ATOM 624 CE2 PHE A 38 32.710 1.943 -4.338 1.00 1.00 C ATOM 625 CZ PHE A 38 31.881 3.016 -3.995 1.00 1.00 C ATOM 0 H PHE A 38 30.699 -2.742 -0.403 1.00 1.00 H new ATOM 0 HA PHE A 38 31.517 -1.304 -2.656 1.00 1.00 H new ATOM 0 HB2 PHE A 38 32.190 0.099 -0.174 1.00 1.00 H new ATOM 0 HB3 PHE A 38 33.635 -0.372 -1.046 1.00 1.00 H new ATOM 0 HD1 PHE A 38 31.048 2.073 -0.832 1.00 1.00 H new ATOM 0 HD2 PHE A 38 33.573 0.079 -3.691 1.00 1.00 H new ATOM 0 HE1 PHE A 38 30.641 3.891 -2.469 1.00 1.00 H new ATOM 0 HE2 PHE A 38 33.176 1.912 -5.312 1.00 1.00 H new ATOM 0 HZ PHE A 38 31.704 3.810 -4.706 1.00 1.00 H new ATOM 635 N ALA A 39 32.179 -3.876 -1.810 1.00 1.00 N ATOM 636 CA ALA A 39 32.882 -5.173 -1.866 1.00 1.00 C ATOM 637 C ALA A 39 34.363 -5.076 -1.499 1.00 1.00 C ATOM 638 O ALA A 39 35.227 -5.308 -2.343 1.00 1.00 O ATOM 639 CB ALA A 39 32.761 -5.779 -3.270 1.00 1.00 C ATOM 0 H ALA A 39 31.166 -3.961 -1.897 1.00 1.00 H new ATOM 0 HA ALA A 39 32.400 -5.810 -1.124 1.00 1.00 H new ATOM 0 HB1 ALA A 39 33.283 -6.735 -3.300 1.00 1.00 H new ATOM 0 HB2 ALA A 39 31.709 -5.932 -3.511 1.00 1.00 H new ATOM 0 HB3 ALA A 39 33.205 -5.101 -3.999 1.00 1.00 H new ATOM 645 N ALA A 40 34.639 -4.727 -0.240 1.00 1.00 N ATOM 646 CA ALA A 40 36.017 -4.595 0.257 1.00 1.00 C ATOM 647 C ALA A 40 36.494 -3.162 0.090 1.00 1.00 C ATOM 648 O ALA A 40 37.519 -2.893 -0.536 1.00 1.00 O ATOM 649 CB ALA A 40 36.974 -5.563 -0.459 1.00 1.00 C ATOM 0 H ALA A 40 33.924 -4.529 0.460 1.00 1.00 H new ATOM 0 HA ALA A 40 36.018 -4.855 1.316 1.00 1.00 H new ATOM 0 HB1 ALA A 40 37.982 -5.436 -0.065 1.00 1.00 H new ATOM 0 HB2 ALA A 40 36.646 -6.589 -0.292 1.00 1.00 H new ATOM 0 HB3 ALA A 40 36.973 -5.351 -1.528 1.00 1.00 H new ATOM 655 N TYR A 41 35.726 -2.259 0.671 1.00 1.00 N ATOM 656 CA TYR A 41 36.035 -0.819 0.617 1.00 1.00 C ATOM 657 C TYR A 41 36.623 -0.427 -0.740 1.00 1.00 C ATOM 658 O TYR A 41 37.328 0.577 -0.852 1.00 1.00 O ATOM 659 CB TYR A 41 37.023 -0.452 1.730 1.00 1.00 C ATOM 660 CG TYR A 41 37.284 1.040 1.715 1.00 1.00 C ATOM 661 CD1 TYR A 41 36.295 1.931 2.150 1.00 1.00 C ATOM 662 CD2 TYR A 41 38.521 1.533 1.269 1.00 1.00 C ATOM 663 CE1 TYR A 41 36.540 3.309 2.141 1.00 1.00 C ATOM 664 CE2 TYR A 41 38.763 2.911 1.261 1.00 1.00 C ATOM 665 CZ TYR A 41 37.774 3.799 1.696 1.00 1.00 C ATOM 666 OH TYR A 41 38.014 5.158 1.689 1.00 1.00 O ATOM 0 H TYR A 41 34.878 -2.486 1.190 1.00 1.00 H new ATOM 0 HA TYR A 41 35.103 -0.271 0.758 1.00 1.00 H new ATOM 0 HB2 TYR A 41 36.621 -0.750 2.698 1.00 1.00 H new ATOM 0 HB3 TYR A 41 37.958 -0.995 1.592 1.00 1.00 H new ATOM 0 HD1 TYR A 41 35.343 1.555 2.493 1.00 1.00 H new ATOM 0 HD2 TYR A 41 39.285 0.848 0.932 1.00 1.00 H new ATOM 0 HE1 TYR A 41 35.777 3.995 2.478 1.00 1.00 H new ATOM 0 HE2 TYR A 41 39.715 3.289 0.918 1.00 1.00 H new ATOM 0 HH TYR A 41 38.918 5.329 1.352 1.00 1.00 H new ATOM 676 N ARG A 42 36.329 -1.209 -1.775 1.00 1.00 N ATOM 677 CA ARG A 42 36.849 -0.889 -3.114 1.00 1.00 C ATOM 678 C ARG A 42 36.587 0.599 -3.408 1.00 1.00 C ATOM 679 O ARG A 42 35.649 1.176 -2.859 1.00 1.00 O ATOM 680 CB ARG A 42 36.179 -1.759 -4.207 1.00 1.00 C ATOM 681 CG ARG A 42 36.926 -3.093 -4.367 1.00 1.00 C ATOM 682 CD ARG A 42 36.151 -3.991 -5.335 1.00 1.00 C ATOM 683 NE ARG A 42 36.961 -5.140 -5.715 1.00 1.00 N ATOM 684 CZ ARG A 42 38.013 -5.003 -6.515 1.00 1.00 C ATOM 685 NH1 ARG A 42 38.728 -6.047 -6.834 1.00 1.00 N ATOM 686 NH2 ARG A 42 38.330 -3.828 -6.983 1.00 1.00 N ATOM 0 H ARG A 42 35.750 -2.048 -1.724 1.00 1.00 H new ATOM 0 HA ARG A 42 37.918 -1.099 -3.129 1.00 1.00 H new ATOM 0 HB2 ARG A 42 35.138 -1.948 -3.943 1.00 1.00 H new ATOM 0 HB3 ARG A 42 36.175 -1.222 -5.155 1.00 1.00 H new ATOM 0 HG2 ARG A 42 37.934 -2.916 -4.743 1.00 1.00 H new ATOM 0 HG3 ARG A 42 37.029 -3.584 -3.399 1.00 1.00 H new ATOM 0 HD2 ARG A 42 35.226 -4.328 -4.868 1.00 1.00 H new ATOM 0 HD3 ARG A 42 35.872 -3.424 -6.223 1.00 1.00 H new ATOM 0 HE ARG A 42 36.717 -6.065 -5.361 1.00 1.00 H new ATOM 0 HH11 ARG A 42 38.479 -6.966 -6.469 1.00 1.00 H new ATOM 0 HH12 ARG A 42 39.536 -5.944 -7.448 1.00 1.00 H new ATOM 0 HH21 ARG A 42 37.770 -3.012 -6.735 1.00 1.00 H new ATOM 0 HH22 ARG A 42 39.138 -3.725 -7.597 1.00 1.00 H new ATOM 700 N PRO A 43 37.379 1.228 -4.250 1.00 1.00 N ATOM 701 CA PRO A 43 37.194 2.667 -4.592 1.00 1.00 C ATOM 702 C PRO A 43 35.720 3.070 -4.666 1.00 1.00 C ATOM 703 CB PRO A 43 37.876 2.779 -5.954 1.00 1.00 C ATOM 704 CG PRO A 43 39.006 1.802 -5.886 1.00 1.00 C ATOM 705 CD PRO A 43 38.536 0.656 -4.969 1.00 1.00 C ATOM 706 OXT PRO A 43 35.170 3.050 -5.754 1.00 1.00 O ATOM 0 HA PRO A 43 37.611 3.334 -3.838 1.00 1.00 H new ATOM 0 HB2 PRO A 43 37.188 2.535 -6.764 1.00 1.00 H new ATOM 0 HB3 PRO A 43 38.237 3.791 -6.136 1.00 1.00 H new ATOM 0 HG2 PRO A 43 39.256 1.427 -6.879 1.00 1.00 H new ATOM 0 HG3 PRO A 43 39.904 2.274 -5.488 1.00 1.00 H new ATOM 0 HD2 PRO A 43 38.253 -0.225 -5.544 1.00 1.00 H new ATOM 0 HD3 PRO A 43 39.322 0.348 -4.280 1.00 1.00 H new TER 714 PRO A 43