USER MOD reduce.3.24.130724 H: found=0, std=0, add=353, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 351 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 42 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 79:sc= 0.294 USER MOD Single : A 5 SER OG : rot 180:sc= -0.159 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= -0.324 K(o=-0.32,f=-2.9!) USER MOD Single : A 13 ASN : amide:sc= -0.807 K(o=-0.81,f=-3.7!) USER MOD Single : A 17 GLN : amide:sc= -1.47 X(o=-1.5,f=-1.2) USER MOD Single : A 18 ASN : amide:sc= -0.399 X(o=-0.4,f=-0.4) USER MOD Single : A 22 HIS : no HD1:sc= -0.0104 X(o=-0.01,f=-0.11) USER MOD Single : A 26 LYS NZ :NH3+ -132:sc= 1.15 (180deg=0.0955) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 HIS : no HE2:sc= -11.2! C(o=-11!,f=-13!) USER MOD Single : A 35 THR OG1 : rot 180:sc= -0.0155 USER MOD Single : A 37 LYS NZ :NH3+ -145:sc= -0.0749 (180deg=-0.768) USER MOD Single : A 39 GLN : amide:sc= -0.112 K(o=-0.11,f=-0.97) USER MOD Single : A 40 GLN : amide:sc= -0.0396 K(o=-0.04,f=-0.81) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 26.695 0.930 23.575 1.00 0.00 N ATOM 2 CA GLY A 1 26.543 0.254 22.299 1.00 0.00 C ATOM 3 C GLY A 1 25.292 -0.600 22.241 1.00 0.00 C ATOM 4 O GLY A 1 24.176 -0.081 22.261 1.00 0.00 O ATOM 0 H1 GLY A 1 27.564 1.501 23.564 1.00 0.00 H new ATOM 0 H2 GLY A 1 25.876 1.550 23.739 1.00 0.00 H new ATOM 0 H3 GLY A 1 26.753 0.224 24.337 1.00 0.00 H new ATOM 0 HA2 GLY A 1 26.511 0.995 21.500 1.00 0.00 H new ATOM 0 HA3 GLY A 1 27.416 -0.373 22.117 1.00 0.00 H new ATOM 8 N SER A 2 25.478 -1.914 22.168 1.00 0.00 N ATOM 9 CA SER A 2 24.355 -2.842 22.101 1.00 0.00 C ATOM 10 C SER A 2 23.239 -2.283 21.225 1.00 0.00 C ATOM 11 O SER A 2 22.059 -2.383 21.563 1.00 0.00 O ATOM 12 CB SER A 2 23.820 -3.131 23.505 1.00 0.00 C ATOM 13 OG SER A 2 24.725 -3.937 24.240 1.00 0.00 O ATOM 0 H SER A 2 26.395 -2.360 22.154 1.00 0.00 H new ATOM 0 HA SER A 2 24.711 -3.772 21.657 1.00 0.00 H new ATOM 0 HB2 SER A 2 23.652 -2.193 24.034 1.00 0.00 H new ATOM 0 HB3 SER A 2 22.856 -3.634 23.434 1.00 0.00 H new ATOM 0 HG SER A 2 24.361 -4.106 25.134 1.00 0.00 H new ATOM 19 N SER A 3 23.620 -1.692 20.097 1.00 0.00 N ATOM 20 CA SER A 3 22.653 -1.111 19.173 1.00 0.00 C ATOM 21 C SER A 3 23.130 -1.250 17.730 1.00 0.00 C ATOM 22 O SER A 3 24.161 -0.698 17.349 1.00 0.00 O ATOM 23 CB SER A 3 22.420 0.364 19.505 1.00 0.00 C ATOM 24 OG SER A 3 21.683 0.505 20.707 1.00 0.00 O ATOM 0 H SER A 3 24.592 -1.603 19.801 1.00 0.00 H new ATOM 0 HA SER A 3 21.713 -1.653 19.281 1.00 0.00 H new ATOM 0 HB2 SER A 3 23.378 0.875 19.600 1.00 0.00 H new ATOM 0 HB3 SER A 3 21.883 0.844 18.687 1.00 0.00 H new ATOM 0 HG SER A 3 22.279 0.372 21.474 1.00 0.00 H new ATOM 30 N GLY A 4 22.369 -1.993 16.931 1.00 0.00 N ATOM 31 CA GLY A 4 22.729 -2.192 15.539 1.00 0.00 C ATOM 32 C GLY A 4 21.584 -2.753 14.719 1.00 0.00 C ATOM 33 O GLY A 4 20.930 -2.023 13.974 1.00 0.00 O ATOM 0 H GLY A 4 21.510 -2.460 17.223 1.00 0.00 H new ATOM 0 HA2 GLY A 4 23.048 -1.242 15.110 1.00 0.00 H new ATOM 0 HA3 GLY A 4 23.580 -2.870 15.480 1.00 0.00 H new ATOM 37 N SER A 5 21.342 -4.053 14.855 1.00 0.00 N ATOM 38 CA SER A 5 20.271 -4.712 14.116 1.00 0.00 C ATOM 39 C SER A 5 18.930 -4.037 14.385 1.00 0.00 C ATOM 40 O SER A 5 18.200 -3.690 13.457 1.00 0.00 O ATOM 41 CB SER A 5 20.196 -6.192 14.497 1.00 0.00 C ATOM 42 OG SER A 5 19.889 -6.350 15.871 1.00 0.00 O ATOM 0 H SER A 5 21.873 -4.670 15.470 1.00 0.00 H new ATOM 0 HA SER A 5 20.492 -4.629 13.052 1.00 0.00 H new ATOM 0 HB2 SER A 5 19.437 -6.688 13.892 1.00 0.00 H new ATOM 0 HB3 SER A 5 21.147 -6.676 14.276 1.00 0.00 H new ATOM 0 HG SER A 5 19.845 -7.304 16.089 1.00 0.00 H new ATOM 48 N SER A 6 18.612 -3.855 15.663 1.00 0.00 N ATOM 49 CA SER A 6 17.357 -3.226 16.057 1.00 0.00 C ATOM 50 C SER A 6 17.299 -1.780 15.573 1.00 0.00 C ATOM 51 O SER A 6 18.097 -0.942 15.991 1.00 0.00 O ATOM 52 CB SER A 6 17.192 -3.274 17.577 1.00 0.00 C ATOM 53 OG SER A 6 16.881 -4.586 18.015 1.00 0.00 O ATOM 0 H SER A 6 19.207 -4.134 16.443 1.00 0.00 H new ATOM 0 HA SER A 6 16.541 -3.780 15.593 1.00 0.00 H new ATOM 0 HB2 SER A 6 18.110 -2.935 18.057 1.00 0.00 H new ATOM 0 HB3 SER A 6 16.401 -2.588 17.882 1.00 0.00 H new ATOM 0 HG SER A 6 16.782 -4.591 18.990 1.00 0.00 H new ATOM 59 N GLY A 7 16.348 -1.496 14.688 1.00 0.00 N ATOM 60 CA GLY A 7 16.203 -0.152 14.161 1.00 0.00 C ATOM 61 C GLY A 7 16.100 -0.130 12.649 1.00 0.00 C ATOM 62 O GLY A 7 17.108 -0.016 11.952 1.00 0.00 O ATOM 0 H GLY A 7 15.676 -2.173 14.327 1.00 0.00 H new ATOM 0 HA2 GLY A 7 15.313 0.309 14.589 1.00 0.00 H new ATOM 0 HA3 GLY A 7 17.056 0.451 14.473 1.00 0.00 H new ATOM 66 N LYS A 8 14.878 -0.240 12.139 1.00 0.00 N ATOM 67 CA LYS A 8 14.645 -0.233 10.700 1.00 0.00 C ATOM 68 C LYS A 8 13.491 0.698 10.340 1.00 0.00 C ATOM 69 O LYS A 8 12.360 0.502 10.785 1.00 0.00 O ATOM 70 CB LYS A 8 14.346 -1.649 10.204 1.00 0.00 C ATOM 71 CG LYS A 8 15.481 -2.630 10.444 1.00 0.00 C ATOM 72 CD LYS A 8 15.470 -3.756 9.423 1.00 0.00 C ATOM 73 CE LYS A 8 16.802 -4.489 9.389 1.00 0.00 C ATOM 74 NZ LYS A 8 16.697 -5.797 8.684 1.00 0.00 N ATOM 0 H LYS A 8 14.033 -0.335 12.702 1.00 0.00 H new ATOM 0 HA LYS A 8 15.549 0.132 10.213 1.00 0.00 H new ATOM 0 HB2 LYS A 8 13.448 -2.017 10.700 1.00 0.00 H new ATOM 0 HB3 LYS A 8 14.128 -1.613 9.137 1.00 0.00 H new ATOM 0 HG2 LYS A 8 16.434 -2.104 10.396 1.00 0.00 H new ATOM 0 HG3 LYS A 8 15.397 -3.047 11.448 1.00 0.00 H new ATOM 0 HD2 LYS A 8 14.672 -4.459 9.663 1.00 0.00 H new ATOM 0 HD3 LYS A 8 15.251 -3.351 8.435 1.00 0.00 H new ATOM 0 HE2 LYS A 8 17.546 -3.867 8.892 1.00 0.00 H new ATOM 0 HE3 LYS A 8 17.153 -4.653 10.408 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 17.625 -6.266 8.682 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 16.005 -6.400 9.173 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 16.387 -5.639 7.704 1.00 0.00 H new ATOM 88 N LYS A 9 13.784 1.709 9.530 1.00 0.00 N ATOM 89 CA LYS A 9 12.771 2.669 9.107 1.00 0.00 C ATOM 90 C LYS A 9 12.066 2.194 7.841 1.00 0.00 C ATOM 91 O LYS A 9 12.669 2.128 6.771 1.00 0.00 O ATOM 92 CB LYS A 9 13.407 4.040 8.866 1.00 0.00 C ATOM 93 CG LYS A 9 13.998 4.665 10.117 1.00 0.00 C ATOM 94 CD LYS A 9 14.726 5.961 9.803 1.00 0.00 C ATOM 95 CE LYS A 9 13.762 7.133 9.701 1.00 0.00 C ATOM 96 NZ LYS A 9 13.411 7.679 11.041 1.00 0.00 N ATOM 0 H LYS A 9 14.715 1.885 9.153 1.00 0.00 H new ATOM 0 HA LYS A 9 12.031 2.753 9.903 1.00 0.00 H new ATOM 0 HB2 LYS A 9 14.191 3.941 8.115 1.00 0.00 H new ATOM 0 HB3 LYS A 9 12.655 4.713 8.455 1.00 0.00 H new ATOM 0 HG2 LYS A 9 13.204 4.858 10.838 1.00 0.00 H new ATOM 0 HG3 LYS A 9 14.689 3.963 10.584 1.00 0.00 H new ATOM 0 HD2 LYS A 9 15.464 6.162 10.580 1.00 0.00 H new ATOM 0 HD3 LYS A 9 15.271 5.855 8.865 1.00 0.00 H new ATOM 0 HE2 LYS A 9 14.210 7.920 9.094 1.00 0.00 H new ATOM 0 HE3 LYS A 9 12.854 6.813 9.190 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 12.752 8.476 10.929 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 12.961 6.935 11.612 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 14.274 8.008 11.519 1.00 0.00 H new ATOM 110 N ASN A 10 10.785 1.864 7.970 1.00 0.00 N ATOM 111 CA ASN A 10 9.998 1.396 6.835 1.00 0.00 C ATOM 112 C ASN A 10 9.445 2.571 6.034 1.00 0.00 C ATOM 113 O ASN A 10 9.078 3.610 6.583 1.00 0.00 O ATOM 114 CB ASN A 10 8.849 0.507 7.317 1.00 0.00 C ATOM 115 CG ASN A 10 9.341 -0.752 8.004 1.00 0.00 C ATOM 116 OD1 ASN A 10 10.333 -0.728 8.733 1.00 0.00 O ATOM 117 ND2 ASN A 10 8.646 -1.861 7.775 1.00 0.00 N ATOM 0 H ASN A 10 10.270 1.912 8.849 1.00 0.00 H new ATOM 0 HA ASN A 10 10.652 0.814 6.186 1.00 0.00 H new ATOM 0 HB2 ASN A 10 8.221 1.072 8.006 1.00 0.00 H new ATOM 0 HB3 ASN A 10 8.224 0.233 6.467 1.00 0.00 H new ATOM 0 HD21 ASN A 10 8.928 -2.739 8.211 1.00 0.00 H new ATOM 0 HD22 ASN A 10 7.830 -1.834 7.163 1.00 0.00 H new ATOM 124 N PRO A 11 9.384 2.404 4.705 1.00 0.00 N ATOM 125 CA PRO A 11 8.877 3.439 3.799 1.00 0.00 C ATOM 126 C PRO A 11 7.373 3.647 3.941 1.00 0.00 C ATOM 127 O PRO A 11 6.862 4.742 3.704 1.00 0.00 O ATOM 128 CB PRO A 11 9.212 2.891 2.410 1.00 0.00 C ATOM 129 CG PRO A 11 9.279 1.414 2.592 1.00 0.00 C ATOM 130 CD PRO A 11 9.805 1.191 3.983 1.00 0.00 C ATOM 0 HA PRO A 11 9.320 4.413 4.005 1.00 0.00 H new ATOM 0 HB2 PRO A 11 8.449 3.166 1.681 1.00 0.00 H new ATOM 0 HB3 PRO A 11 10.159 3.288 2.045 1.00 0.00 H new ATOM 0 HG2 PRO A 11 8.295 0.961 2.470 1.00 0.00 H new ATOM 0 HG3 PRO A 11 9.934 0.959 1.849 1.00 0.00 H new ATOM 0 HD2 PRO A 11 9.386 0.290 4.432 1.00 0.00 H new ATOM 0 HD3 PRO A 11 10.889 1.075 3.989 1.00 0.00 H new ATOM 138 N CYS A 12 6.668 2.590 4.330 1.00 0.00 N ATOM 139 CA CYS A 12 5.222 2.656 4.504 1.00 0.00 C ATOM 140 C CYS A 12 4.836 3.819 5.412 1.00 0.00 C ATOM 141 O CYS A 12 3.784 4.433 5.238 1.00 0.00 O ATOM 142 CB CYS A 12 4.697 1.342 5.088 1.00 0.00 C ATOM 143 SG CYS A 12 4.260 0.094 3.835 1.00 0.00 S ATOM 0 H CYS A 12 7.075 1.677 4.531 1.00 0.00 H new ATOM 0 HA CYS A 12 4.770 2.817 3.525 1.00 0.00 H new ATOM 0 HB2 CYS A 12 5.453 0.925 5.753 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.818 1.553 5.697 1.00 0.00 H new ATOM 148 N ASN A 13 5.695 4.116 6.382 1.00 0.00 N ATOM 149 CA ASN A 13 5.445 5.206 7.318 1.00 0.00 C ATOM 150 C ASN A 13 6.414 6.360 7.082 1.00 0.00 C ATOM 151 O ASN A 13 6.533 7.263 7.909 1.00 0.00 O ATOM 152 CB ASN A 13 5.570 4.707 8.759 1.00 0.00 C ATOM 153 CG ASN A 13 6.955 4.171 9.067 1.00 0.00 C ATOM 154 OD1 ASN A 13 7.960 4.833 8.811 1.00 0.00 O ATOM 155 ND2 ASN A 13 7.013 2.964 9.619 1.00 0.00 N ATOM 0 H ASN A 13 6.570 3.617 6.540 1.00 0.00 H new ATOM 0 HA ASN A 13 4.430 5.568 7.152 1.00 0.00 H new ATOM 0 HB2 ASN A 13 5.338 5.522 9.444 1.00 0.00 H new ATOM 0 HB3 ASN A 13 4.833 3.924 8.935 1.00 0.00 H new ATOM 0 HD21 ASN A 13 7.917 2.551 9.848 1.00 0.00 H new ATOM 0 HD22 ASN A 13 6.154 2.451 9.814 1.00 0.00 H new ATOM 162 N ALA A 14 7.103 6.323 5.946 1.00 0.00 N ATOM 163 CA ALA A 14 8.060 7.367 5.599 1.00 0.00 C ATOM 164 C ALA A 14 7.508 8.277 4.507 1.00 0.00 C ATOM 165 O ALA A 14 7.216 9.447 4.750 1.00 0.00 O ATOM 166 CB ALA A 14 9.378 6.749 5.158 1.00 0.00 C ATOM 0 H ALA A 14 7.016 5.582 5.251 1.00 0.00 H new ATOM 0 HA ALA A 14 8.235 7.974 6.487 1.00 0.00 H new ATOM 0 HB1 ALA A 14 10.083 7.540 4.902 1.00 0.00 H new ATOM 0 HB2 ALA A 14 9.787 6.147 5.969 1.00 0.00 H new ATOM 0 HB3 ALA A 14 9.210 6.117 4.286 1.00 0.00 H new ATOM 172 N GLU A 15 7.368 7.730 3.303 1.00 0.00 N ATOM 173 CA GLU A 15 6.853 8.495 2.173 1.00 0.00 C ATOM 174 C GLU A 15 5.625 7.816 1.572 1.00 0.00 C ATOM 175 O GLU A 15 4.811 8.456 0.907 1.00 0.00 O ATOM 176 CB GLU A 15 7.934 8.658 1.103 1.00 0.00 C ATOM 177 CG GLU A 15 7.466 9.421 -0.124 1.00 0.00 C ATOM 178 CD GLU A 15 7.141 10.871 0.179 1.00 0.00 C ATOM 179 OE1 GLU A 15 8.079 11.694 0.219 1.00 0.00 O ATOM 180 OE2 GLU A 15 5.947 11.182 0.378 1.00 0.00 O ATOM 0 H GLU A 15 7.604 6.762 3.085 1.00 0.00 H new ATOM 0 HA GLU A 15 6.561 9.480 2.537 1.00 0.00 H new ATOM 0 HB2 GLU A 15 8.789 9.176 1.538 1.00 0.00 H new ATOM 0 HB3 GLU A 15 8.281 7.671 0.796 1.00 0.00 H new ATOM 0 HG2 GLU A 15 8.240 9.379 -0.891 1.00 0.00 H new ATOM 0 HG3 GLU A 15 6.583 8.933 -0.536 1.00 0.00 H new ATOM 187 N PHE A 16 5.499 6.515 1.811 1.00 0.00 N ATOM 188 CA PHE A 16 4.373 5.747 1.293 1.00 0.00 C ATOM 189 C PHE A 16 3.222 5.726 2.295 1.00 0.00 C ATOM 190 O PHE A 16 2.337 4.874 2.221 1.00 0.00 O ATOM 191 CB PHE A 16 4.809 4.317 0.968 1.00 0.00 C ATOM 192 CG PHE A 16 5.895 4.242 -0.066 1.00 0.00 C ATOM 193 CD1 PHE A 16 7.202 4.567 0.258 1.00 0.00 C ATOM 194 CD2 PHE A 16 5.609 3.844 -1.362 1.00 0.00 C ATOM 195 CE1 PHE A 16 8.203 4.499 -0.693 1.00 0.00 C ATOM 196 CE2 PHE A 16 6.606 3.774 -2.317 1.00 0.00 C ATOM 197 CZ PHE A 16 7.905 4.101 -1.981 1.00 0.00 C ATOM 0 H PHE A 16 6.163 5.970 2.361 1.00 0.00 H new ATOM 0 HA PHE A 16 4.026 6.229 0.379 1.00 0.00 H new ATOM 0 HB2 PHE A 16 5.155 3.834 1.882 1.00 0.00 H new ATOM 0 HB3 PHE A 16 3.945 3.753 0.617 1.00 0.00 H new ATOM 0 HD1 PHE A 16 7.442 4.877 1.264 1.00 0.00 H new ATOM 0 HD2 PHE A 16 4.595 3.585 -1.629 1.00 0.00 H new ATOM 0 HE1 PHE A 16 9.218 4.757 -0.429 1.00 0.00 H new ATOM 0 HE2 PHE A 16 6.369 3.464 -3.324 1.00 0.00 H new ATOM 0 HZ PHE A 16 8.686 4.045 -2.724 1.00 0.00 H new ATOM 207 N GLN A 17 3.244 6.668 3.232 1.00 0.00 N ATOM 208 CA GLN A 17 2.204 6.757 4.250 1.00 0.00 C ATOM 209 C GLN A 17 0.856 7.099 3.623 1.00 0.00 C ATOM 210 O GLN A 17 -0.179 6.570 4.025 1.00 0.00 O ATOM 211 CB GLN A 17 2.574 7.807 5.298 1.00 0.00 C ATOM 212 CG GLN A 17 1.546 7.947 6.409 1.00 0.00 C ATOM 213 CD GLN A 17 0.424 8.902 6.050 1.00 0.00 C ATOM 214 OE1 GLN A 17 -0.754 8.557 6.145 1.00 0.00 O ATOM 215 NE2 GLN A 17 0.785 10.110 5.633 1.00 0.00 N ATOM 0 H GLN A 17 3.970 7.380 3.307 1.00 0.00 H new ATOM 0 HA GLN A 17 2.122 5.784 4.735 1.00 0.00 H new ATOM 0 HB2 GLN A 17 3.537 7.547 5.737 1.00 0.00 H new ATOM 0 HB3 GLN A 17 2.698 8.772 4.806 1.00 0.00 H new ATOM 0 HG2 GLN A 17 1.125 6.967 6.635 1.00 0.00 H new ATOM 0 HG3 GLN A 17 2.041 8.298 7.314 1.00 0.00 H new ATOM 0 HE21 GLN A 17 1.774 10.353 5.570 1.00 0.00 H new ATOM 0 HE22 GLN A 17 0.074 10.795 5.376 1.00 0.00 H new ATOM 224 N ASN A 18 0.878 7.990 2.636 1.00 0.00 N ATOM 225 CA ASN A 18 -0.343 8.404 1.955 1.00 0.00 C ATOM 226 C ASN A 18 -0.844 7.307 1.021 1.00 0.00 C ATOM 227 O ASN A 18 -2.039 7.213 0.740 1.00 0.00 O ATOM 228 CB ASN A 18 -0.098 9.690 1.163 1.00 0.00 C ATOM 229 CG ASN A 18 1.101 9.583 0.242 1.00 0.00 C ATOM 230 OD1 ASN A 18 2.205 10.003 0.590 1.00 0.00 O ATOM 231 ND2 ASN A 18 0.889 9.018 -0.942 1.00 0.00 N ATOM 0 H ASN A 18 1.727 8.438 2.291 1.00 0.00 H new ATOM 0 HA ASN A 18 -1.106 8.589 2.711 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -0.985 9.925 0.574 1.00 0.00 H new ATOM 0 HB3 ASN A 18 0.053 10.517 1.857 1.00 0.00 H new ATOM 0 HD21 ASN A 18 1.658 8.918 -1.605 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -0.043 8.684 -1.188 1.00 0.00 H new ATOM 238 N PHE A 19 0.078 6.477 0.543 1.00 0.00 N ATOM 239 CA PHE A 19 -0.269 5.386 -0.360 1.00 0.00 C ATOM 240 C PHE A 19 -1.451 4.587 0.182 1.00 0.00 C ATOM 241 O PHE A 19 -2.505 4.510 -0.449 1.00 0.00 O ATOM 242 CB PHE A 19 0.934 4.464 -0.565 1.00 0.00 C ATOM 243 CG PHE A 19 0.869 3.668 -1.837 1.00 0.00 C ATOM 244 CD1 PHE A 19 -0.245 2.897 -2.132 1.00 0.00 C ATOM 245 CD2 PHE A 19 1.921 3.690 -2.739 1.00 0.00 C ATOM 246 CE1 PHE A 19 -0.307 2.164 -3.301 1.00 0.00 C ATOM 247 CE2 PHE A 19 1.864 2.959 -3.910 1.00 0.00 C ATOM 248 CZ PHE A 19 0.748 2.195 -4.192 1.00 0.00 C ATOM 0 H PHE A 19 1.071 6.540 0.766 1.00 0.00 H new ATOM 0 HA PHE A 19 -0.554 5.818 -1.319 1.00 0.00 H new ATOM 0 HB2 PHE A 19 1.845 5.063 -0.567 1.00 0.00 H new ATOM 0 HB3 PHE A 19 1.005 3.779 0.280 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -1.074 2.869 -1.440 1.00 0.00 H new ATOM 0 HD2 PHE A 19 2.796 4.286 -2.524 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -1.180 1.567 -3.518 1.00 0.00 H new ATOM 0 HE2 PHE A 19 2.691 2.985 -4.604 1.00 0.00 H new ATOM 0 HZ PHE A 19 0.701 1.623 -5.107 1.00 0.00 H new ATOM 258 N CYS A 20 -1.266 3.992 1.356 1.00 0.00 N ATOM 259 CA CYS A 20 -2.314 3.198 1.985 1.00 0.00 C ATOM 260 C CYS A 20 -3.207 4.071 2.862 1.00 0.00 C ATOM 261 O CYS A 20 -2.763 4.604 3.879 1.00 0.00 O ATOM 262 CB CYS A 20 -1.699 2.074 2.822 1.00 0.00 C ATOM 263 SG CYS A 20 -0.209 1.329 2.085 1.00 0.00 S ATOM 0 H CYS A 20 -0.399 4.045 1.891 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.926 2.761 1.196 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.447 2.465 3.808 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.447 1.295 2.970 1.00 0.00 H new ATOM 268 N ILE A 21 -4.466 4.211 2.462 1.00 0.00 N ATOM 269 CA ILE A 21 -5.420 5.018 3.212 1.00 0.00 C ATOM 270 C ILE A 21 -6.168 4.172 4.237 1.00 0.00 C ATOM 271 O ILE A 21 -6.131 4.453 5.435 1.00 0.00 O ATOM 272 CB ILE A 21 -6.441 5.695 2.279 1.00 0.00 C ATOM 273 CG1 ILE A 21 -5.721 6.556 1.238 1.00 0.00 C ATOM 274 CG2 ILE A 21 -7.419 6.536 3.085 1.00 0.00 C ATOM 275 CD1 ILE A 21 -6.471 6.676 -0.070 1.00 0.00 C ATOM 0 H ILE A 21 -4.849 3.776 1.623 1.00 0.00 H new ATOM 0 HA ILE A 21 -4.846 5.788 3.728 1.00 0.00 H new ATOM 0 HB ILE A 21 -7.003 4.921 1.757 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -5.563 7.553 1.650 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -4.736 6.131 1.045 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -8.134 7.008 2.411 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -7.951 5.898 3.791 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -6.873 7.305 3.631 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -5.902 7.300 -0.760 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -6.606 5.685 -0.504 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -7.446 7.130 0.110 1.00 0.00 H new ATOM 287 N HIS A 22 -6.846 3.134 3.758 1.00 0.00 N ATOM 288 CA HIS A 22 -7.602 2.245 4.633 1.00 0.00 C ATOM 289 C HIS A 22 -7.117 0.805 4.495 1.00 0.00 C ATOM 290 O HIS A 22 -7.700 0.011 3.757 1.00 0.00 O ATOM 291 CB HIS A 22 -9.094 2.325 4.312 1.00 0.00 C ATOM 292 CG HIS A 22 -9.710 3.647 4.656 1.00 0.00 C ATOM 293 ND1 HIS A 22 -9.524 4.271 5.871 1.00 0.00 N ATOM 294 CD2 HIS A 22 -10.512 4.464 3.934 1.00 0.00 C ATOM 295 CE1 HIS A 22 -10.186 5.414 5.883 1.00 0.00 C ATOM 296 NE2 HIS A 22 -10.794 5.555 4.719 1.00 0.00 N ATOM 0 H HIS A 22 -6.887 2.888 2.769 1.00 0.00 H new ATOM 0 HA HIS A 22 -7.442 2.567 5.662 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -9.240 2.131 3.249 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -9.617 1.537 4.855 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -10.864 4.290 2.928 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -10.224 6.114 6.705 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -11.378 6.346 4.447 1.00 0.00 H new ATOM 305 N GLY A 23 -6.045 0.475 5.209 1.00 0.00 N ATOM 306 CA GLY A 23 -5.499 -0.869 5.150 1.00 0.00 C ATOM 307 C GLY A 23 -4.146 -0.975 5.826 1.00 0.00 C ATOM 308 O GLY A 23 -3.581 0.029 6.257 1.00 0.00 O ATOM 0 H GLY A 23 -5.545 1.114 5.827 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -6.194 -1.561 5.625 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.406 -1.175 4.108 1.00 0.00 H new ATOM 312 N GLU A 24 -3.628 -2.196 5.920 1.00 0.00 N ATOM 313 CA GLU A 24 -2.334 -2.429 6.551 1.00 0.00 C ATOM 314 C GLU A 24 -1.206 -2.337 5.528 1.00 0.00 C ATOM 315 O GLU A 24 -1.266 -2.953 4.464 1.00 0.00 O ATOM 316 CB GLU A 24 -2.312 -3.800 7.230 1.00 0.00 C ATOM 317 CG GLU A 24 -1.374 -3.874 8.423 1.00 0.00 C ATOM 318 CD GLU A 24 -1.190 -5.290 8.933 1.00 0.00 C ATOM 319 OE1 GLU A 24 -2.205 -5.937 9.267 1.00 0.00 O ATOM 320 OE2 GLU A 24 -0.031 -5.751 8.999 1.00 0.00 O ATOM 0 H GLU A 24 -4.084 -3.038 5.568 1.00 0.00 H new ATOM 0 HA GLU A 24 -2.181 -1.656 7.305 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -3.321 -4.051 7.556 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -2.017 -4.553 6.499 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -0.404 -3.463 8.144 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -1.765 -3.250 9.227 1.00 0.00 H new ATOM 327 N CYS A 25 -0.177 -1.563 5.858 1.00 0.00 N ATOM 328 CA CYS A 25 0.965 -1.389 4.970 1.00 0.00 C ATOM 329 C CYS A 25 2.112 -2.313 5.369 1.00 0.00 C ATOM 330 O CYS A 25 2.415 -2.469 6.552 1.00 0.00 O ATOM 331 CB CYS A 25 1.438 0.066 4.992 1.00 0.00 C ATOM 332 SG CYS A 25 2.280 0.598 3.467 1.00 0.00 S ATOM 0 H CYS A 25 -0.111 -1.046 6.735 1.00 0.00 H new ATOM 0 HA CYS A 25 0.649 -1.647 3.959 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.578 0.714 5.164 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.115 0.204 5.835 1.00 0.00 H new ATOM 337 N LYS A 26 2.745 -2.925 4.374 1.00 0.00 N ATOM 338 CA LYS A 26 3.859 -3.833 4.620 1.00 0.00 C ATOM 339 C LYS A 26 4.907 -3.719 3.517 1.00 0.00 C ATOM 340 O LYS A 26 4.669 -4.121 2.378 1.00 0.00 O ATOM 341 CB LYS A 26 3.357 -5.275 4.714 1.00 0.00 C ATOM 342 CG LYS A 26 4.472 -6.302 4.815 1.00 0.00 C ATOM 343 CD LYS A 26 5.045 -6.366 6.221 1.00 0.00 C ATOM 344 CE LYS A 26 6.202 -5.395 6.396 1.00 0.00 C ATOM 345 NZ LYS A 26 7.509 -6.023 6.054 1.00 0.00 N ATOM 0 H LYS A 26 2.505 -2.809 3.389 1.00 0.00 H new ATOM 0 HA LYS A 26 4.321 -3.553 5.567 1.00 0.00 H new ATOM 0 HB2 LYS A 26 2.708 -5.369 5.585 1.00 0.00 H new ATOM 0 HB3 LYS A 26 2.748 -5.497 3.837 1.00 0.00 H new ATOM 0 HG2 LYS A 26 4.091 -7.283 4.531 1.00 0.00 H new ATOM 0 HG3 LYS A 26 5.264 -6.051 4.109 1.00 0.00 H new ATOM 0 HD2 LYS A 26 4.263 -6.136 6.945 1.00 0.00 H new ATOM 0 HD3 LYS A 26 5.385 -7.380 6.431 1.00 0.00 H new ATOM 0 HE2 LYS A 26 6.042 -4.522 5.764 1.00 0.00 H new ATOM 0 HE3 LYS A 26 6.227 -5.042 7.427 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 8.198 -5.824 6.807 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 7.386 -7.051 5.961 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 7.857 -5.633 5.155 1.00 0.00 H new ATOM 359 N TYR A 27 6.066 -3.171 3.863 1.00 0.00 N ATOM 360 CA TYR A 27 7.150 -3.004 2.902 1.00 0.00 C ATOM 361 C TYR A 27 7.823 -4.340 2.602 1.00 0.00 C ATOM 362 O TYR A 27 8.282 -5.034 3.509 1.00 0.00 O ATOM 363 CB TYR A 27 8.183 -2.008 3.434 1.00 0.00 C ATOM 364 CG TYR A 27 9.471 -1.992 2.643 1.00 0.00 C ATOM 365 CD1 TYR A 27 9.493 -1.569 1.320 1.00 0.00 C ATOM 366 CD2 TYR A 27 10.668 -2.399 3.220 1.00 0.00 C ATOM 367 CE1 TYR A 27 10.668 -1.554 0.594 1.00 0.00 C ATOM 368 CE2 TYR A 27 11.848 -2.386 2.502 1.00 0.00 C ATOM 369 CZ TYR A 27 11.843 -1.963 1.189 1.00 0.00 C ATOM 370 OH TYR A 27 13.016 -1.947 0.470 1.00 0.00 O ATOM 0 H TYR A 27 6.279 -2.835 4.802 1.00 0.00 H new ATOM 0 HA TYR A 27 6.724 -2.616 1.977 1.00 0.00 H new ATOM 0 HB2 TYR A 27 7.749 -1.008 3.426 1.00 0.00 H new ATOM 0 HB3 TYR A 27 8.407 -2.250 4.473 1.00 0.00 H new ATOM 0 HD1 TYR A 27 8.575 -1.246 0.851 1.00 0.00 H new ATOM 0 HD2 TYR A 27 10.676 -2.731 4.248 1.00 0.00 H new ATOM 0 HE1 TYR A 27 10.667 -1.224 -0.434 1.00 0.00 H new ATOM 0 HE2 TYR A 27 12.769 -2.705 2.966 1.00 0.00 H new ATOM 0 HH TYR A 27 13.751 -2.264 1.036 1.00 0.00 H new ATOM 380 N ILE A 28 7.877 -4.693 1.322 1.00 0.00 N ATOM 381 CA ILE A 28 8.495 -5.944 0.901 1.00 0.00 C ATOM 382 C ILE A 28 9.989 -5.763 0.653 1.00 0.00 C ATOM 383 O ILE A 28 10.395 -4.988 -0.212 1.00 0.00 O ATOM 384 CB ILE A 28 7.837 -6.494 -0.378 1.00 0.00 C ATOM 385 CG1 ILE A 28 6.313 -6.391 -0.278 1.00 0.00 C ATOM 386 CG2 ILE A 28 8.261 -7.936 -0.614 1.00 0.00 C ATOM 387 CD1 ILE A 28 5.704 -7.372 0.700 1.00 0.00 C ATOM 0 H ILE A 28 7.500 -4.130 0.559 1.00 0.00 H new ATOM 0 HA ILE A 28 8.347 -6.657 1.712 1.00 0.00 H new ATOM 0 HB ILE A 28 8.169 -5.895 -1.226 1.00 0.00 H new ATOM 0 HG12 ILE A 28 6.044 -5.378 0.021 1.00 0.00 H new ATOM 0 HG13 ILE A 28 5.880 -6.558 -1.264 1.00 0.00 H new ATOM 0 HG21 ILE A 28 7.788 -8.311 -1.522 1.00 0.00 H new ATOM 0 HG22 ILE A 28 9.344 -7.983 -0.724 1.00 0.00 H new ATOM 0 HG23 ILE A 28 7.955 -8.549 0.234 1.00 0.00 H new ATOM 0 HD11 ILE A 28 4.622 -7.242 0.719 1.00 0.00 H new ATOM 0 HD12 ILE A 28 5.942 -8.390 0.390 1.00 0.00 H new ATOM 0 HD13 ILE A 28 6.109 -7.192 1.696 1.00 0.00 H new ATOM 399 N GLU A 29 10.802 -6.487 1.416 1.00 0.00 N ATOM 400 CA GLU A 29 12.251 -6.406 1.278 1.00 0.00 C ATOM 401 C GLU A 29 12.749 -7.366 0.201 1.00 0.00 C ATOM 402 O GLU A 29 13.375 -6.950 -0.775 1.00 0.00 O ATOM 403 CB GLU A 29 12.931 -6.723 2.612 1.00 0.00 C ATOM 404 CG GLU A 29 14.264 -6.017 2.798 1.00 0.00 C ATOM 405 CD GLU A 29 15.419 -6.776 2.176 1.00 0.00 C ATOM 406 OE1 GLU A 29 15.570 -7.978 2.479 1.00 0.00 O ATOM 407 OE2 GLU A 29 16.171 -6.169 1.385 1.00 0.00 O ATOM 0 H GLU A 29 10.482 -7.136 2.135 1.00 0.00 H new ATOM 0 HA GLU A 29 12.506 -5.389 0.981 1.00 0.00 H new ATOM 0 HB2 GLU A 29 12.264 -6.442 3.426 1.00 0.00 H new ATOM 0 HB3 GLU A 29 13.086 -7.799 2.684 1.00 0.00 H new ATOM 0 HG2 GLU A 29 14.208 -5.022 2.356 1.00 0.00 H new ATOM 0 HG3 GLU A 29 14.454 -5.883 3.863 1.00 0.00 H new ATOM 414 N HIS A 30 12.466 -8.651 0.385 1.00 0.00 N ATOM 415 CA HIS A 30 12.884 -9.671 -0.571 1.00 0.00 C ATOM 416 C HIS A 30 12.702 -9.179 -2.004 1.00 0.00 C ATOM 417 O HIS A 30 13.378 -9.647 -2.922 1.00 0.00 O ATOM 418 CB HIS A 30 12.088 -10.958 -0.357 1.00 0.00 C ATOM 419 CG HIS A 30 10.786 -10.988 -1.096 1.00 0.00 C ATOM 420 ND1 HIS A 30 9.630 -10.418 -0.606 1.00 0.00 N ATOM 421 CD2 HIS A 30 10.461 -11.522 -2.296 1.00 0.00 C ATOM 422 CE1 HIS A 30 8.650 -10.601 -1.473 1.00 0.00 C ATOM 423 NE2 HIS A 30 9.128 -11.268 -2.508 1.00 0.00 N ATOM 0 H HIS A 30 11.949 -9.011 1.187 1.00 0.00 H new ATOM 0 HA HIS A 30 13.942 -9.876 -0.407 1.00 0.00 H new ATOM 0 HB2 HIS A 30 12.695 -11.807 -0.672 1.00 0.00 H new ATOM 0 HB3 HIS A 30 11.894 -11.083 0.708 1.00 0.00 H new ATOM 0 HD1 HIS A 30 9.545 -9.931 0.286 1.00 0.00 H new ATOM 0 HD2 HIS A 30 11.126 -12.050 -2.963 1.00 0.00 H new ATOM 0 HE1 HIS A 30 7.631 -10.263 -1.355 1.00 0.00 H new ATOM 432 N LEU A 31 11.786 -8.235 -2.189 1.00 0.00 N ATOM 433 CA LEU A 31 11.515 -7.680 -3.510 1.00 0.00 C ATOM 434 C LEU A 31 11.812 -6.184 -3.544 1.00 0.00 C ATOM 435 O LEU A 31 11.916 -5.587 -4.615 1.00 0.00 O ATOM 436 CB LEU A 31 10.058 -7.931 -3.901 1.00 0.00 C ATOM 437 CG LEU A 31 9.779 -9.236 -4.648 1.00 0.00 C ATOM 438 CD1 LEU A 31 8.284 -9.512 -4.701 1.00 0.00 C ATOM 439 CD2 LEU A 31 10.363 -9.182 -6.052 1.00 0.00 C ATOM 0 H LEU A 31 11.218 -7.838 -1.440 1.00 0.00 H new ATOM 0 HA LEU A 31 12.168 -8.178 -4.227 1.00 0.00 H new ATOM 0 HB2 LEU A 31 9.452 -7.918 -2.995 1.00 0.00 H new ATOM 0 HB3 LEU A 31 9.721 -7.101 -4.522 1.00 0.00 H new ATOM 0 HG LEU A 31 10.259 -10.051 -4.107 1.00 0.00 H new ATOM 0 HD11 LEU A 31 8.105 -10.444 -5.236 1.00 0.00 H new ATOM 0 HD12 LEU A 31 7.893 -9.595 -3.687 1.00 0.00 H new ATOM 0 HD13 LEU A 31 7.781 -8.695 -5.218 1.00 0.00 H new ATOM 0 HD21 LEU A 31 10.155 -10.119 -6.569 1.00 0.00 H new ATOM 0 HD22 LEU A 31 9.912 -8.356 -6.602 1.00 0.00 H new ATOM 0 HD23 LEU A 31 11.441 -9.032 -5.992 1.00 0.00 H new ATOM 451 N GLU A 32 11.949 -5.586 -2.365 1.00 0.00 N ATOM 452 CA GLU A 32 12.236 -4.160 -2.261 1.00 0.00 C ATOM 453 C GLU A 32 11.119 -3.334 -2.893 1.00 0.00 C ATOM 454 O GLU A 32 11.378 -2.389 -3.639 1.00 0.00 O ATOM 455 CB GLU A 32 13.570 -3.835 -2.935 1.00 0.00 C ATOM 456 CG GLU A 32 14.709 -4.742 -2.500 1.00 0.00 C ATOM 457 CD GLU A 32 16.008 -4.435 -3.220 1.00 0.00 C ATOM 458 OE1 GLU A 32 16.203 -4.957 -4.338 1.00 0.00 O ATOM 459 OE2 GLU A 32 16.828 -3.673 -2.667 1.00 0.00 O ATOM 0 H GLU A 32 11.866 -6.066 -1.469 1.00 0.00 H new ATOM 0 HA GLU A 32 12.301 -3.904 -1.203 1.00 0.00 H new ATOM 0 HB2 GLU A 32 13.449 -3.910 -4.016 1.00 0.00 H new ATOM 0 HB3 GLU A 32 13.836 -2.801 -2.715 1.00 0.00 H new ATOM 0 HG2 GLU A 32 14.860 -4.639 -1.426 1.00 0.00 H new ATOM 0 HG3 GLU A 32 14.432 -5.780 -2.685 1.00 0.00 H new ATOM 466 N ALA A 33 9.878 -3.697 -2.589 1.00 0.00 N ATOM 467 CA ALA A 33 8.722 -2.989 -3.125 1.00 0.00 C ATOM 468 C ALA A 33 7.739 -2.624 -2.017 1.00 0.00 C ATOM 469 O ALA A 33 7.889 -3.055 -0.874 1.00 0.00 O ATOM 470 CB ALA A 33 8.033 -3.832 -4.188 1.00 0.00 C ATOM 0 H ALA A 33 9.647 -4.477 -1.974 1.00 0.00 H new ATOM 0 HA ALA A 33 9.073 -2.064 -3.582 1.00 0.00 H new ATOM 0 HB1 ALA A 33 7.172 -3.291 -4.580 1.00 0.00 H new ATOM 0 HB2 ALA A 33 8.732 -4.037 -4.999 1.00 0.00 H new ATOM 0 HB3 ALA A 33 7.701 -4.773 -3.748 1.00 0.00 H new ATOM 476 N VAL A 34 6.733 -1.827 -2.364 1.00 0.00 N ATOM 477 CA VAL A 34 5.725 -1.405 -1.399 1.00 0.00 C ATOM 478 C VAL A 34 4.346 -1.931 -1.779 1.00 0.00 C ATOM 479 O VAL A 34 4.021 -2.057 -2.960 1.00 0.00 O ATOM 480 CB VAL A 34 5.665 0.130 -1.286 1.00 0.00 C ATOM 481 CG1 VAL A 34 4.720 0.547 -0.168 1.00 0.00 C ATOM 482 CG2 VAL A 34 7.056 0.703 -1.060 1.00 0.00 C ATOM 0 H VAL A 34 6.595 -1.461 -3.306 1.00 0.00 H new ATOM 0 HA VAL A 34 6.015 -1.822 -0.435 1.00 0.00 H new ATOM 0 HB VAL A 34 5.280 0.531 -2.224 1.00 0.00 H new ATOM 0 HG11 VAL A 34 4.691 1.635 -0.103 1.00 0.00 H new ATOM 0 HG12 VAL A 34 3.719 0.169 -0.377 1.00 0.00 H new ATOM 0 HG13 VAL A 34 5.072 0.137 0.778 1.00 0.00 H new ATOM 0 HG21 VAL A 34 6.994 1.788 -0.983 1.00 0.00 H new ATOM 0 HG22 VAL A 34 7.472 0.297 -0.138 1.00 0.00 H new ATOM 0 HG23 VAL A 34 7.700 0.435 -1.897 1.00 0.00 H new ATOM 492 N THR A 35 3.535 -2.236 -0.770 1.00 0.00 N ATOM 493 CA THR A 35 2.190 -2.748 -0.998 1.00 0.00 C ATOM 494 C THR A 35 1.225 -2.256 0.074 1.00 0.00 C ATOM 495 O THR A 35 1.643 -1.811 1.143 1.00 0.00 O ATOM 496 CB THR A 35 2.173 -4.288 -1.020 1.00 0.00 C ATOM 497 OG1 THR A 35 0.913 -4.757 -1.514 1.00 0.00 O ATOM 498 CG2 THR A 35 2.419 -4.852 0.371 1.00 0.00 C ATOM 0 H THR A 35 3.787 -2.137 0.213 1.00 0.00 H new ATOM 0 HA THR A 35 1.869 -2.374 -1.970 1.00 0.00 H new ATOM 0 HB THR A 35 2.971 -4.629 -1.679 1.00 0.00 H new ATOM 0 HG1 THR A 35 0.911 -5.737 -1.527 1.00 0.00 H new ATOM 0 HG21 THR A 35 2.402 -5.941 0.330 1.00 0.00 H new ATOM 0 HG22 THR A 35 3.391 -4.517 0.733 1.00 0.00 H new ATOM 0 HG23 THR A 35 1.640 -4.502 1.048 1.00 0.00 H new ATOM 506 N CYS A 36 -0.068 -2.338 -0.218 1.00 0.00 N ATOM 507 CA CYS A 36 -1.094 -1.900 0.720 1.00 0.00 C ATOM 508 C CYS A 36 -2.155 -2.981 0.909 1.00 0.00 C ATOM 509 O CYS A 36 -2.983 -3.215 0.029 1.00 0.00 O ATOM 510 CB CYS A 36 -1.749 -0.608 0.228 1.00 0.00 C ATOM 511 SG CYS A 36 -0.628 0.827 0.195 1.00 0.00 S ATOM 0 H CYS A 36 -0.431 -2.704 -1.098 1.00 0.00 H new ATOM 0 HA CYS A 36 -0.615 -1.712 1.681 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -2.142 -0.772 -0.775 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -2.599 -0.377 0.870 1.00 0.00 H new ATOM 516 N LYS A 37 -2.124 -3.637 2.064 1.00 0.00 N ATOM 517 CA LYS A 37 -3.083 -4.692 2.372 1.00 0.00 C ATOM 518 C LYS A 37 -4.475 -4.113 2.599 1.00 0.00 C ATOM 519 O LYS A 37 -4.735 -3.476 3.621 1.00 0.00 O ATOM 520 CB LYS A 37 -2.635 -5.472 3.610 1.00 0.00 C ATOM 521 CG LYS A 37 -3.122 -6.910 3.632 1.00 0.00 C ATOM 522 CD LYS A 37 -2.139 -7.843 2.944 1.00 0.00 C ATOM 523 CE LYS A 37 -1.099 -8.374 3.919 1.00 0.00 C ATOM 524 NZ LYS A 37 0.099 -7.492 3.988 1.00 0.00 N ATOM 0 H LYS A 37 -1.445 -3.457 2.803 1.00 0.00 H new ATOM 0 HA LYS A 37 -3.125 -5.370 1.519 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -1.546 -5.465 3.659 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -2.997 -4.961 4.502 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -3.267 -7.230 4.664 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -4.092 -6.974 3.139 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -2.680 -8.677 2.497 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -1.641 -7.314 2.132 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -1.543 -8.462 4.911 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -0.795 -9.376 3.616 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 0.950 -8.073 4.128 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 0.187 -6.957 3.101 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -0.003 -6.830 4.783 1.00 0.00 H new ATOM 538 N CYS A 38 -5.368 -4.338 1.641 1.00 0.00 N ATOM 539 CA CYS A 38 -6.735 -3.840 1.737 1.00 0.00 C ATOM 540 C CYS A 38 -7.643 -4.866 2.409 1.00 0.00 C ATOM 541 O CYS A 38 -7.616 -6.049 2.070 1.00 0.00 O ATOM 542 CB CYS A 38 -7.275 -3.499 0.346 1.00 0.00 C ATOM 543 SG CYS A 38 -6.281 -2.267 -0.556 1.00 0.00 S ATOM 0 H CYS A 38 -5.169 -4.862 0.789 1.00 0.00 H new ATOM 0 HA CYS A 38 -6.723 -2.937 2.347 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -7.326 -4.413 -0.246 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -8.294 -3.126 0.445 1.00 0.00 H new ATOM 548 N GLN A 39 -8.444 -4.404 3.364 1.00 0.00 N ATOM 549 CA GLN A 39 -9.359 -5.281 4.084 1.00 0.00 C ATOM 550 C GLN A 39 -10.319 -5.973 3.122 1.00 0.00 C ATOM 551 O GLN A 39 -10.649 -5.435 2.066 1.00 0.00 O ATOM 552 CB GLN A 39 -10.147 -4.486 5.126 1.00 0.00 C ATOM 553 CG GLN A 39 -9.267 -3.764 6.134 1.00 0.00 C ATOM 554 CD GLN A 39 -9.964 -3.537 7.460 1.00 0.00 C ATOM 555 OE1 GLN A 39 -10.700 -4.398 7.944 1.00 0.00 O ATOM 556 NE2 GLN A 39 -9.735 -2.374 8.058 1.00 0.00 N ATOM 0 H GLN A 39 -8.478 -3.427 3.657 1.00 0.00 H new ATOM 0 HA GLN A 39 -8.768 -6.044 4.591 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -10.774 -3.756 4.615 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -10.815 -5.163 5.659 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -8.359 -4.344 6.300 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -8.960 -2.803 5.720 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -9.118 -1.689 7.622 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -10.176 -2.166 8.954 1.00 0.00 H new ATOM 565 N GLN A 40 -10.764 -7.169 3.496 1.00 0.00 N ATOM 566 CA GLN A 40 -11.685 -7.935 2.665 1.00 0.00 C ATOM 567 C GLN A 40 -12.677 -7.014 1.962 1.00 0.00 C ATOM 568 O GLN A 40 -12.894 -7.127 0.756 1.00 0.00 O ATOM 569 CB GLN A 40 -12.438 -8.961 3.514 1.00 0.00 C ATOM 570 CG GLN A 40 -13.659 -9.544 2.823 1.00 0.00 C ATOM 571 CD GLN A 40 -14.150 -10.819 3.481 1.00 0.00 C ATOM 572 OE1 GLN A 40 -13.354 -11.654 3.912 1.00 0.00 O ATOM 573 NE2 GLN A 40 -15.466 -10.975 3.562 1.00 0.00 N ATOM 0 H GLN A 40 -10.502 -7.628 4.368 1.00 0.00 H new ATOM 0 HA GLN A 40 -11.102 -8.458 1.907 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -11.758 -9.771 3.777 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -12.749 -8.490 4.447 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -14.461 -8.806 2.827 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -13.418 -9.748 1.780 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -16.088 -10.257 3.191 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -15.855 -11.813 3.995 1.00 0.00 H new ATOM 582 N GLU A 41 -13.277 -6.105 2.724 1.00 0.00 N ATOM 583 CA GLU A 41 -14.247 -5.166 2.173 1.00 0.00 C ATOM 584 C GLU A 41 -13.577 -4.203 1.197 1.00 0.00 C ATOM 585 O GLU A 41 -14.100 -3.936 0.115 1.00 0.00 O ATOM 586 CB GLU A 41 -14.926 -4.381 3.297 1.00 0.00 C ATOM 587 CG GLU A 41 -13.949 -3.664 4.214 1.00 0.00 C ATOM 588 CD GLU A 41 -14.636 -2.996 5.389 1.00 0.00 C ATOM 589 OE1 GLU A 41 -15.835 -2.668 5.267 1.00 0.00 O ATOM 590 OE2 GLU A 41 -13.976 -2.801 6.431 1.00 0.00 O ATOM 0 H GLU A 41 -13.108 -5.999 3.724 1.00 0.00 H new ATOM 0 HA GLU A 41 -15.002 -5.737 1.633 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -15.605 -3.649 2.859 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -15.534 -5.064 3.890 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -13.214 -4.378 4.585 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -13.403 -2.913 3.642 1.00 0.00 H new ATOM 597 N TYR A 42 -12.419 -3.684 1.588 1.00 0.00 N ATOM 598 CA TYR A 42 -11.679 -2.748 0.750 1.00 0.00 C ATOM 599 C TYR A 42 -10.941 -3.482 -0.366 1.00 0.00 C ATOM 600 O TYR A 42 -10.886 -4.712 -0.386 1.00 0.00 O ATOM 601 CB TYR A 42 -10.684 -1.950 1.595 1.00 0.00 C ATOM 602 CG TYR A 42 -11.342 -0.975 2.545 1.00 0.00 C ATOM 603 CD1 TYR A 42 -12.202 0.010 2.075 1.00 0.00 C ATOM 604 CD2 TYR A 42 -11.105 -1.040 3.913 1.00 0.00 C ATOM 605 CE1 TYR A 42 -12.805 0.903 2.940 1.00 0.00 C ATOM 606 CE2 TYR A 42 -11.705 -0.152 4.785 1.00 0.00 C ATOM 607 CZ TYR A 42 -12.554 0.818 4.293 1.00 0.00 C ATOM 608 OH TYR A 42 -13.153 1.705 5.157 1.00 0.00 O ATOM 0 H TYR A 42 -11.972 -3.895 2.480 1.00 0.00 H new ATOM 0 HA TYR A 42 -12.395 -2.061 0.298 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -10.069 -2.644 2.168 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -10.014 -1.402 0.932 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -12.402 0.079 1.016 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -10.440 -1.798 4.301 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -13.470 1.664 2.558 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -11.511 -0.217 5.845 1.00 0.00 H new ATOM 0 HH TYR A 42 -12.872 1.508 6.075 1.00 0.00 H new ATOM 618 N PHE A 43 -10.374 -2.718 -1.293 1.00 0.00 N ATOM 619 CA PHE A 43 -9.639 -3.293 -2.414 1.00 0.00 C ATOM 620 C PHE A 43 -8.988 -2.200 -3.256 1.00 0.00 C ATOM 621 O PHE A 43 -9.224 -1.012 -3.041 1.00 0.00 O ATOM 622 CB PHE A 43 -10.573 -4.136 -3.284 1.00 0.00 C ATOM 623 CG PHE A 43 -11.942 -3.541 -3.446 1.00 0.00 C ATOM 624 CD1 PHE A 43 -12.154 -2.485 -4.318 1.00 0.00 C ATOM 625 CD2 PHE A 43 -13.017 -4.036 -2.725 1.00 0.00 C ATOM 626 CE1 PHE A 43 -13.413 -1.935 -4.469 1.00 0.00 C ATOM 627 CE2 PHE A 43 -14.278 -3.491 -2.873 1.00 0.00 C ATOM 628 CZ PHE A 43 -14.476 -2.438 -3.745 1.00 0.00 C ATOM 0 H PHE A 43 -10.409 -1.699 -1.291 1.00 0.00 H new ATOM 0 HA PHE A 43 -8.853 -3.932 -2.012 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -10.123 -4.264 -4.268 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -10.667 -5.129 -2.845 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -11.326 -2.087 -4.886 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -12.867 -4.857 -2.040 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -13.565 -1.113 -5.152 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -15.108 -3.888 -2.307 1.00 0.00 H new ATOM 0 HZ PHE A 43 -15.460 -2.009 -3.860 1.00 0.00 H new ATOM 638 N GLY A 44 -8.167 -2.612 -4.218 1.00 0.00 N ATOM 639 CA GLY A 44 -7.494 -1.657 -5.078 1.00 0.00 C ATOM 640 C GLY A 44 -6.120 -1.280 -4.563 1.00 0.00 C ATOM 641 O GLY A 44 -5.880 -1.286 -3.356 1.00 0.00 O ATOM 0 H GLY A 44 -7.956 -3.590 -4.417 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -7.400 -2.078 -6.079 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -8.105 -0.758 -5.166 1.00 0.00 H new ATOM 645 N GLU A 45 -5.215 -0.952 -5.480 1.00 0.00 N ATOM 646 CA GLU A 45 -3.856 -0.573 -5.110 1.00 0.00 C ATOM 647 C GLU A 45 -3.853 0.270 -3.838 1.00 0.00 C ATOM 648 O GLU A 45 -3.196 -0.072 -2.855 1.00 0.00 O ATOM 649 CB GLU A 45 -3.190 0.201 -6.249 1.00 0.00 C ATOM 650 CG GLU A 45 -2.478 -0.689 -7.255 1.00 0.00 C ATOM 651 CD GLU A 45 -3.435 -1.361 -8.220 1.00 0.00 C ATOM 652 OE1 GLU A 45 -4.027 -0.651 -9.060 1.00 0.00 O ATOM 653 OE2 GLU A 45 -3.592 -2.597 -8.135 1.00 0.00 O ATOM 0 H GLU A 45 -5.398 -0.941 -6.483 1.00 0.00 H new ATOM 0 HA GLU A 45 -3.291 -1.486 -4.922 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -3.947 0.789 -6.768 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -2.473 0.905 -5.828 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -1.760 -0.093 -7.818 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -1.910 -1.452 -6.722 1.00 0.00 H new ATOM 660 N ARG A 46 -4.592 1.374 -3.866 1.00 0.00 N ATOM 661 CA ARG A 46 -4.674 2.268 -2.717 1.00 0.00 C ATOM 662 C ARG A 46 -5.998 2.086 -1.980 1.00 0.00 C ATOM 663 O ARG A 46 -6.986 2.757 -2.281 1.00 0.00 O ATOM 664 CB ARG A 46 -4.523 3.723 -3.164 1.00 0.00 C ATOM 665 CG ARG A 46 -3.138 4.056 -3.696 1.00 0.00 C ATOM 666 CD ARG A 46 -2.779 5.512 -3.442 1.00 0.00 C ATOM 667 NE ARG A 46 -3.327 6.397 -4.465 1.00 0.00 N ATOM 668 CZ ARG A 46 -2.778 6.564 -5.663 1.00 0.00 C ATOM 669 NH1 ARG A 46 -1.672 5.908 -5.987 1.00 0.00 N ATOM 670 NH2 ARG A 46 -3.336 7.388 -6.541 1.00 0.00 N ATOM 0 H ARG A 46 -5.143 1.671 -4.672 1.00 0.00 H new ATOM 0 HA ARG A 46 -3.861 2.018 -2.035 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -5.261 3.935 -3.938 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -4.747 4.378 -2.322 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -2.400 3.410 -3.221 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -3.099 3.852 -4.766 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -3.154 5.813 -2.464 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -1.695 5.618 -3.414 1.00 0.00 H new ATOM 0 HE ARG A 46 -4.178 6.916 -4.248 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -1.240 5.273 -5.315 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -1.253 6.038 -6.908 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -4.187 7.894 -6.296 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -2.914 7.516 -7.461 1.00 0.00 H new ATOM 684 N CYS A 47 -6.011 1.175 -1.013 1.00 0.00 N ATOM 685 CA CYS A 47 -7.212 0.903 -0.234 1.00 0.00 C ATOM 686 C CYS A 47 -7.981 2.191 0.048 1.00 0.00 C ATOM 687 O CYS A 47 -7.399 3.199 0.444 1.00 0.00 O ATOM 688 CB CYS A 47 -6.846 0.216 1.083 1.00 0.00 C ATOM 689 SG CYS A 47 -5.581 -1.084 0.917 1.00 0.00 S ATOM 0 H CYS A 47 -5.202 0.612 -0.750 1.00 0.00 H new ATOM 0 HA CYS A 47 -7.851 0.240 -0.817 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -6.488 0.968 1.786 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -7.746 -0.221 1.515 1.00 0.00 H new ATOM 694 N GLY A 48 -9.294 2.148 -0.159 1.00 0.00 N ATOM 695 CA GLY A 48 -10.121 3.317 0.077 1.00 0.00 C ATOM 696 C GLY A 48 -11.595 3.037 -0.138 1.00 0.00 C ATOM 697 O GLY A 48 -12.427 3.388 0.697 1.00 0.00 O ATOM 0 H GLY A 48 -9.799 1.325 -0.486 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -9.966 3.668 1.097 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -9.806 4.121 -0.588 1.00 0.00 H new ATOM 701 N GLU A 49 -11.918 2.405 -1.262 1.00 0.00 N ATOM 702 CA GLU A 49 -13.302 2.082 -1.585 1.00 0.00 C ATOM 703 C GLU A 49 -13.566 0.588 -1.416 1.00 0.00 C ATOM 704 O GLU A 49 -12.880 -0.246 -2.008 1.00 0.00 O ATOM 705 CB GLU A 49 -13.629 2.510 -3.017 1.00 0.00 C ATOM 706 CG GLU A 49 -12.726 1.877 -4.062 1.00 0.00 C ATOM 707 CD GLU A 49 -13.111 2.264 -5.477 1.00 0.00 C ATOM 708 OE1 GLU A 49 -12.740 3.375 -5.910 1.00 0.00 O ATOM 709 OE2 GLU A 49 -13.782 1.455 -6.151 1.00 0.00 O ATOM 0 H GLU A 49 -11.240 2.107 -1.963 1.00 0.00 H new ATOM 0 HA GLU A 49 -13.946 2.628 -0.895 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -14.664 2.250 -3.238 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -13.551 3.595 -3.090 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -11.695 2.177 -3.875 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -12.766 0.792 -3.962 1.00 0.00 H new ATOM 716 N LYS A 50 -14.564 0.257 -0.604 1.00 0.00 N ATOM 717 CA LYS A 50 -14.920 -1.135 -0.356 1.00 0.00 C ATOM 718 C LYS A 50 -16.170 -1.524 -1.140 1.00 0.00 C ATOM 719 O LYS A 50 -16.898 -2.438 -0.752 1.00 0.00 O ATOM 720 CB LYS A 50 -15.150 -1.365 1.139 1.00 0.00 C ATOM 721 CG LYS A 50 -16.461 -0.793 1.648 1.00 0.00 C ATOM 722 CD LYS A 50 -16.294 0.637 2.135 1.00 0.00 C ATOM 723 CE LYS A 50 -17.309 0.981 3.214 1.00 0.00 C ATOM 724 NZ LYS A 50 -16.796 0.672 4.577 1.00 0.00 N ATOM 0 H LYS A 50 -15.141 0.935 -0.106 1.00 0.00 H new ATOM 0 HA LYS A 50 -14.093 -1.761 -0.690 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -15.128 -2.436 1.341 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -14.327 -0.918 1.697 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -17.205 -0.823 0.852 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -16.838 -1.413 2.461 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -15.286 0.774 2.526 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -16.407 1.324 1.296 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -17.560 2.040 3.152 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -18.229 0.424 3.038 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -17.517 0.921 5.284 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -16.580 -0.343 4.645 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -15.932 1.222 4.756 1.00 0.00 H new TER 738 LYS A 50