USER MOD reduce.3.24.130724 H: found=0, std=0, add=478, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 472 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 61 HIS : no HD1:sc= -1.43! C(o=-2.2!,f=-4.1!) USER MOD Set 1.2: A 63 HIS : no HE2:sc= -0.744 K(o=-2.2,f=-7.9!) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -114:sc= -0.306 (180deg=-0.799) USER MOD Single : A 9 ASN : amide:sc= 0 X(o=0,f=-0.092) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 CYS SG : rot 180:sc= -0.0185 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot -100:sc= 1.43 USER MOD Single : A 27 SER OG : rot 180:sc= -0.849! USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot 68:sc= 0.719 USER MOD Single : A 46 ASN : amide:sc= -1.5 X(o=-1.5,f=-1.6) USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 LYS NZ :NH3+ -157:sc= 1.09 (180deg=0.63) USER MOD Single : A 59 HIS : no HE2:sc= -3.67 X(o=-3.7,f=-3.6!) USER MOD Single : A 60 HIS :FLIP no HD1:sc= -0.721 F(o=-1.7,f=-0.72) USER MOD Single : A 62 HIS : no HD1:sc= 0 X(o=0,f=-0.035) USER MOD Single : A 64 HIS : no HD1:sc= -0.108 X(o=-0.11,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 66.026 48.978 -23.373 1.00 1.00 N ATOM 2 CA MET A 1 65.493 47.592 -23.249 1.00 1.00 C ATOM 3 C MET A 1 66.557 46.598 -23.706 1.00 1.00 C ATOM 4 O MET A 1 66.265 45.655 -24.440 1.00 1.00 O ATOM 5 CB MET A 1 64.240 47.450 -24.117 1.00 1.00 C ATOM 6 CG MET A 1 63.135 48.355 -23.570 1.00 1.00 C ATOM 7 SD MET A 1 61.873 47.343 -22.758 1.00 1.00 S ATOM 8 CE MET A 1 60.787 48.698 -22.251 1.00 1.00 C ATOM 0 H1 MET A 1 66.121 49.399 -22.427 1.00 1.00 H new ATOM 0 H2 MET A 1 66.957 48.952 -23.836 1.00 1.00 H new ATOM 0 H3 MET A 1 65.372 49.552 -23.943 1.00 1.00 H new ATOM 0 HA MET A 1 65.234 47.388 -22.210 1.00 1.00 H new ATOM 0 HB2 MET A 1 64.467 47.718 -25.149 1.00 1.00 H new ATOM 0 HB3 MET A 1 63.905 46.413 -24.124 1.00 1.00 H new ATOM 0 HG2 MET A 1 63.553 49.071 -22.862 1.00 1.00 H new ATOM 0 HG3 MET A 1 62.688 48.932 -24.380 1.00 1.00 H new ATOM 0 HE1 MET A 1 59.925 48.294 -21.721 1.00 1.00 H new ATOM 0 HE2 MET A 1 61.333 49.375 -21.594 1.00 1.00 H new ATOM 0 HE3 MET A 1 60.449 49.242 -23.133 1.00 1.00 H new ATOM 20 N GLU A 2 67.792 46.819 -23.267 1.00 1.00 N ATOM 21 CA GLU A 2 68.892 45.937 -23.638 1.00 1.00 C ATOM 22 C GLU A 2 69.143 44.904 -22.544 1.00 1.00 C ATOM 23 O GLU A 2 70.193 44.907 -21.903 1.00 1.00 O ATOM 24 CB GLU A 2 70.164 46.756 -23.869 1.00 1.00 C ATOM 25 CG GLU A 2 70.110 47.403 -25.254 1.00 1.00 C ATOM 26 CD GLU A 2 71.374 48.220 -25.497 1.00 1.00 C ATOM 27 OE1 GLU A 2 72.372 47.936 -24.855 1.00 1.00 O ATOM 28 OE2 GLU A 2 71.326 49.117 -26.322 1.00 1.00 O ATOM 0 H GLU A 2 68.055 47.595 -22.659 1.00 1.00 H new ATOM 0 HA GLU A 2 68.622 45.418 -24.558 1.00 1.00 H new ATOM 0 HB2 GLU A 2 70.260 47.523 -23.101 1.00 1.00 H new ATOM 0 HB3 GLU A 2 71.042 46.115 -23.790 1.00 1.00 H new ATOM 0 HG2 GLU A 2 70.011 46.634 -26.020 1.00 1.00 H new ATOM 0 HG3 GLU A 2 69.232 48.044 -25.331 1.00 1.00 H new ATOM 35 N GLU A 3 68.172 44.020 -22.337 1.00 1.00 N ATOM 36 CA GLU A 3 68.299 42.985 -21.318 1.00 1.00 C ATOM 37 C GLU A 3 69.565 42.165 -21.543 1.00 1.00 C ATOM 38 O GLU A 3 70.009 41.990 -22.679 1.00 1.00 O ATOM 39 CB GLU A 3 67.078 42.062 -21.355 1.00 1.00 C ATOM 40 CG GLU A 3 65.824 42.861 -20.998 1.00 1.00 C ATOM 41 CD GLU A 3 64.651 42.400 -21.856 1.00 1.00 C ATOM 42 OE1 GLU A 3 64.417 41.203 -21.912 1.00 1.00 O ATOM 43 OE2 GLU A 3 64.004 43.249 -22.446 1.00 1.00 O ATOM 0 H GLU A 3 67.295 43.999 -22.857 1.00 1.00 H new ATOM 0 HA GLU A 3 68.360 43.468 -20.343 1.00 1.00 H new ATOM 0 HB2 GLU A 3 66.972 41.622 -22.346 1.00 1.00 H new ATOM 0 HB3 GLU A 3 67.210 41.239 -20.653 1.00 1.00 H new ATOM 0 HG2 GLU A 3 65.587 42.729 -19.942 1.00 1.00 H new ATOM 0 HG3 GLU A 3 66.004 43.925 -21.154 1.00 1.00 H new ATOM 50 N GLY A 4 70.143 41.666 -20.457 1.00 1.00 N ATOM 51 CA GLY A 4 71.359 40.866 -20.548 1.00 1.00 C ATOM 52 C GLY A 4 72.592 41.718 -20.276 1.00 1.00 C ATOM 53 O GLY A 4 73.544 41.718 -21.057 1.00 1.00 O ATOM 0 H GLY A 4 69.792 41.800 -19.509 1.00 1.00 H new ATOM 0 HA2 GLY A 4 71.314 40.046 -19.832 1.00 1.00 H new ATOM 0 HA3 GLY A 4 71.432 40.420 -21.540 1.00 1.00 H new ATOM 57 N GLY A 5 72.570 42.444 -19.163 1.00 1.00 N ATOM 58 CA GLY A 5 73.693 43.300 -18.796 1.00 1.00 C ATOM 59 C GLY A 5 73.844 43.381 -17.281 1.00 1.00 C ATOM 60 O GLY A 5 73.372 44.329 -16.651 1.00 1.00 O ATOM 0 H GLY A 5 71.792 42.457 -18.503 1.00 1.00 H new ATOM 0 HA2 GLY A 5 74.611 42.911 -19.237 1.00 1.00 H new ATOM 0 HA3 GLY A 5 73.542 44.299 -19.204 1.00 1.00 H new ATOM 64 N ASP A 6 74.502 42.383 -16.702 1.00 1.00 N ATOM 65 CA ASP A 6 74.708 42.352 -15.259 1.00 1.00 C ATOM 66 C ASP A 6 73.423 42.725 -14.527 1.00 1.00 C ATOM 67 O ASP A 6 72.357 42.818 -15.133 1.00 1.00 O ATOM 68 CB ASP A 6 75.822 43.324 -14.869 1.00 1.00 C ATOM 69 CG ASP A 6 76.684 42.715 -13.769 1.00 1.00 C ATOM 70 OD1 ASP A 6 76.286 42.795 -12.619 1.00 1.00 O ATOM 71 OD2 ASP A 6 77.729 42.175 -14.094 1.00 1.00 O ATOM 0 H ASP A 6 74.899 41.590 -17.205 1.00 1.00 H new ATOM 0 HA ASP A 6 74.995 41.340 -14.973 1.00 1.00 H new ATOM 0 HB2 ASP A 6 76.437 43.553 -15.739 1.00 1.00 H new ATOM 0 HB3 ASP A 6 75.391 44.265 -14.526 1.00 1.00 H new ATOM 76 N PHE A 7 73.534 42.938 -13.217 1.00 1.00 N ATOM 77 CA PHE A 7 72.378 43.302 -12.396 1.00 1.00 C ATOM 78 C PHE A 7 71.324 42.192 -12.407 1.00 1.00 C ATOM 79 O PHE A 7 70.350 42.243 -11.655 1.00 1.00 O ATOM 80 CB PHE A 7 71.759 44.618 -12.896 1.00 1.00 C ATOM 81 CG PHE A 7 70.257 44.477 -12.976 1.00 1.00 C ATOM 82 CD1 PHE A 7 69.470 44.737 -11.849 1.00 1.00 C ATOM 83 CD2 PHE A 7 69.653 44.087 -14.178 1.00 1.00 C ATOM 84 CE1 PHE A 7 68.078 44.606 -11.922 1.00 1.00 C ATOM 85 CE2 PHE A 7 68.261 43.957 -14.251 1.00 1.00 C ATOM 86 CZ PHE A 7 67.473 44.217 -13.123 1.00 1.00 C ATOM 0 H PHE A 7 74.411 42.865 -12.701 1.00 1.00 H new ATOM 0 HA PHE A 7 72.724 43.437 -11.371 1.00 1.00 H new ATOM 0 HB2 PHE A 7 72.022 45.434 -12.222 1.00 1.00 H new ATOM 0 HB3 PHE A 7 72.163 44.872 -13.876 1.00 1.00 H new ATOM 0 HD1 PHE A 7 69.936 45.039 -10.923 1.00 1.00 H new ATOM 0 HD2 PHE A 7 70.261 43.887 -15.048 1.00 1.00 H new ATOM 0 HE1 PHE A 7 67.471 44.805 -11.051 1.00 1.00 H new ATOM 0 HE2 PHE A 7 67.795 43.656 -15.178 1.00 1.00 H new ATOM 0 HZ PHE A 7 66.399 44.117 -13.180 1.00 1.00 H new ATOM 96 N ASP A 8 71.526 41.186 -13.253 1.00 1.00 N ATOM 97 CA ASP A 8 70.585 40.075 -13.340 1.00 1.00 C ATOM 98 C ASP A 8 70.288 39.513 -11.954 1.00 1.00 C ATOM 99 O ASP A 8 71.184 39.380 -11.121 1.00 1.00 O ATOM 100 CB ASP A 8 71.163 38.971 -14.227 1.00 1.00 C ATOM 101 CG ASP A 8 70.323 38.823 -15.491 1.00 1.00 C ATOM 102 OD1 ASP A 8 70.382 39.711 -16.325 1.00 1.00 O ATOM 103 OD2 ASP A 8 69.634 37.823 -15.607 1.00 1.00 O ATOM 0 H ASP A 8 72.326 41.117 -13.883 1.00 1.00 H new ATOM 0 HA ASP A 8 69.656 40.443 -13.776 1.00 1.00 H new ATOM 0 HB2 ASP A 8 72.194 39.208 -14.491 1.00 1.00 H new ATOM 0 HB3 ASP A 8 71.183 38.028 -13.681 1.00 1.00 H new ATOM 108 N ASN A 9 69.023 39.185 -11.714 1.00 1.00 N ATOM 109 CA ASN A 9 68.616 38.637 -10.424 1.00 1.00 C ATOM 110 C ASN A 9 67.537 37.575 -10.609 1.00 1.00 C ATOM 111 O ASN A 9 66.942 37.106 -9.639 1.00 1.00 O ATOM 112 CB ASN A 9 68.086 39.755 -9.525 1.00 1.00 C ATOM 113 CG ASN A 9 68.481 39.490 -8.075 1.00 1.00 C ATOM 114 OD1 ASN A 9 69.667 39.490 -7.744 1.00 1.00 O ATOM 115 ND2 ASN A 9 67.552 39.263 -7.187 1.00 1.00 N ATOM 0 H ASN A 9 68.266 39.288 -12.390 1.00 1.00 H new ATOM 0 HA ASN A 9 69.486 38.177 -9.956 1.00 1.00 H new ATOM 0 HB2 ASN A 9 68.487 40.715 -9.850 1.00 1.00 H new ATOM 0 HB3 ASN A 9 67.001 39.817 -9.609 1.00 1.00 H new ATOM 0 HD21 ASN A 9 67.808 39.085 -6.216 1.00 1.00 H new ATOM 0 HD22 ASN A 9 66.570 39.264 -7.464 1.00 1.00 H new ATOM 122 N TYR A 10 67.292 37.199 -11.861 1.00 1.00 N ATOM 123 CA TYR A 10 66.283 36.191 -12.166 1.00 1.00 C ATOM 124 C TYR A 10 64.881 36.745 -11.929 1.00 1.00 C ATOM 125 O TYR A 10 63.963 36.490 -12.709 1.00 1.00 O ATOM 126 CB TYR A 10 66.498 34.951 -11.295 1.00 1.00 C ATOM 127 CG TYR A 10 67.975 34.765 -11.038 1.00 1.00 C ATOM 128 CD1 TYR A 10 68.881 34.808 -12.103 1.00 1.00 C ATOM 129 CD2 TYR A 10 68.436 34.548 -9.733 1.00 1.00 C ATOM 130 CE1 TYR A 10 70.250 34.635 -11.865 1.00 1.00 C ATOM 131 CE2 TYR A 10 69.805 34.375 -9.495 1.00 1.00 C ATOM 132 CZ TYR A 10 70.712 34.419 -10.561 1.00 1.00 C ATOM 133 OH TYR A 10 72.061 34.249 -10.326 1.00 1.00 O ATOM 0 H TYR A 10 67.776 37.575 -12.676 1.00 1.00 H new ATOM 0 HA TYR A 10 66.380 35.916 -13.216 1.00 1.00 H new ATOM 0 HB2 TYR A 10 65.965 35.060 -10.351 1.00 1.00 H new ATOM 0 HB3 TYR A 10 66.091 34.070 -11.791 1.00 1.00 H new ATOM 0 HD1 TYR A 10 68.525 34.975 -13.109 1.00 1.00 H new ATOM 0 HD2 TYR A 10 67.736 34.514 -8.911 1.00 1.00 H new ATOM 0 HE1 TYR A 10 70.949 34.668 -12.687 1.00 1.00 H new ATOM 0 HE2 TYR A 10 70.161 34.208 -8.489 1.00 1.00 H new ATOM 0 HH TYR A 10 72.211 34.111 -9.367 1.00 1.00 H new ATOM 143 N TYR A 11 64.723 37.505 -10.850 1.00 1.00 N ATOM 144 CA TYR A 11 63.428 38.092 -10.520 1.00 1.00 C ATOM 145 C TYR A 11 62.393 36.998 -10.267 1.00 1.00 C ATOM 146 O TYR A 11 61.981 36.775 -9.128 1.00 1.00 O ATOM 147 CB TYR A 11 62.955 38.993 -11.664 1.00 1.00 C ATOM 148 CG TYR A 11 62.717 40.389 -11.138 1.00 1.00 C ATOM 149 CD1 TYR A 11 61.608 40.650 -10.325 1.00 1.00 C ATOM 150 CD2 TYR A 11 63.604 41.422 -11.465 1.00 1.00 C ATOM 151 CE1 TYR A 11 61.385 41.944 -9.839 1.00 1.00 C ATOM 152 CE2 TYR A 11 63.383 42.715 -10.979 1.00 1.00 C ATOM 153 CZ TYR A 11 62.273 42.977 -10.166 1.00 1.00 C ATOM 154 OH TYR A 11 62.055 44.252 -9.686 1.00 1.00 O ATOM 0 H TYR A 11 65.470 37.728 -10.193 1.00 1.00 H new ATOM 0 HA TYR A 11 63.540 38.687 -9.614 1.00 1.00 H new ATOM 0 HB2 TYR A 11 63.702 39.014 -12.458 1.00 1.00 H new ATOM 0 HB3 TYR A 11 62.038 38.595 -12.099 1.00 1.00 H new ATOM 0 HD1 TYR A 11 60.924 39.853 -10.073 1.00 1.00 H new ATOM 0 HD2 TYR A 11 64.459 41.220 -12.093 1.00 1.00 H new ATOM 0 HE1 TYR A 11 60.529 42.146 -9.212 1.00 1.00 H new ATOM 0 HE2 TYR A 11 64.068 43.511 -11.231 1.00 1.00 H new ATOM 0 HH TYR A 11 62.764 44.848 -10.006 1.00 1.00 H new ATOM 164 N GLY A 12 61.980 36.320 -11.332 1.00 1.00 N ATOM 165 CA GLY A 12 60.995 35.253 -11.209 1.00 1.00 C ATOM 166 C GLY A 12 61.581 34.059 -10.463 1.00 1.00 C ATOM 167 O GLY A 12 61.116 33.704 -9.379 1.00 1.00 O ATOM 0 H GLY A 12 62.309 36.488 -12.283 1.00 1.00 H new ATOM 0 HA2 GLY A 12 60.116 35.622 -10.680 1.00 1.00 H new ATOM 0 HA3 GLY A 12 60.664 34.942 -12.200 1.00 1.00 H new ATOM 171 N ALA A 13 62.606 33.449 -11.048 1.00 1.00 N ATOM 172 CA ALA A 13 63.252 32.298 -10.429 1.00 1.00 C ATOM 173 C ALA A 13 62.213 31.361 -9.821 1.00 1.00 C ATOM 174 O ALA A 13 61.698 30.469 -10.494 1.00 1.00 O ATOM 175 CB ALA A 13 64.219 32.768 -9.342 1.00 1.00 C ATOM 0 H ALA A 13 63.005 33.730 -11.944 1.00 1.00 H new ATOM 0 HA ALA A 13 63.804 31.756 -11.197 1.00 1.00 H new ATOM 0 HB1 ALA A 13 64.699 31.903 -8.883 1.00 1.00 H new ATOM 0 HB2 ALA A 13 64.979 33.412 -9.785 1.00 1.00 H new ATOM 0 HB3 ALA A 13 63.670 33.324 -8.582 1.00 1.00 H new ATOM 181 N ASP A 14 61.908 31.572 -8.544 1.00 1.00 N ATOM 182 CA ASP A 14 60.929 30.740 -7.855 1.00 1.00 C ATOM 183 C ASP A 14 59.637 30.656 -8.661 1.00 1.00 C ATOM 184 O ASP A 14 58.833 29.744 -8.471 1.00 1.00 O ATOM 185 CB ASP A 14 60.632 31.318 -6.471 1.00 1.00 C ATOM 186 CG ASP A 14 61.113 30.358 -5.389 1.00 1.00 C ATOM 187 OD1 ASP A 14 60.428 29.378 -5.149 1.00 1.00 O ATOM 188 OD2 ASP A 14 62.159 30.616 -4.817 1.00 1.00 O ATOM 0 H ASP A 14 62.321 32.306 -7.970 1.00 1.00 H new ATOM 0 HA ASP A 14 61.344 29.738 -7.747 1.00 1.00 H new ATOM 0 HB2 ASP A 14 61.126 32.283 -6.358 1.00 1.00 H new ATOM 0 HB3 ASP A 14 59.562 31.493 -6.363 1.00 1.00 H new ATOM 193 N ASN A 15 59.444 31.615 -9.563 1.00 1.00 N ATOM 194 CA ASN A 15 58.246 31.639 -10.392 1.00 1.00 C ATOM 195 C ASN A 15 58.121 30.347 -11.193 1.00 1.00 C ATOM 196 O ASN A 15 57.024 29.815 -11.363 1.00 1.00 O ATOM 197 CB ASN A 15 58.298 32.832 -11.350 1.00 1.00 C ATOM 198 CG ASN A 15 56.992 32.933 -12.130 1.00 1.00 C ATOM 199 OD1 ASN A 15 56.948 32.601 -13.315 1.00 1.00 O ATOM 200 ND2 ASN A 15 55.919 33.376 -11.533 1.00 1.00 N ATOM 0 H ASN A 15 60.097 32.379 -9.736 1.00 1.00 H new ATOM 0 HA ASN A 15 57.378 31.733 -9.740 1.00 1.00 H new ATOM 0 HB2 ASN A 15 58.468 33.751 -10.790 1.00 1.00 H new ATOM 0 HB3 ASN A 15 59.135 32.719 -12.039 1.00 1.00 H new ATOM 0 HD21 ASN A 15 55.042 33.448 -12.048 1.00 1.00 H new ATOM 0 HD22 ASN A 15 55.958 33.650 -10.551 1.00 1.00 H new ATOM 207 N GLN A 16 59.252 29.848 -11.682 1.00 1.00 N ATOM 208 CA GLN A 16 59.256 28.616 -12.463 1.00 1.00 C ATOM 209 C GLN A 16 59.664 27.432 -11.594 1.00 1.00 C ATOM 210 O GLN A 16 60.434 26.571 -12.020 1.00 1.00 O ATOM 211 CB GLN A 16 60.227 28.747 -13.639 1.00 1.00 C ATOM 212 CG GLN A 16 60.161 30.169 -14.200 1.00 1.00 C ATOM 213 CD GLN A 16 60.382 30.144 -15.709 1.00 1.00 C ATOM 214 OE1 GLN A 16 61.518 30.239 -16.172 1.00 1.00 O ATOM 215 NE2 GLN A 16 59.357 30.021 -16.507 1.00 1.00 N ATOM 0 H GLN A 16 60.170 30.273 -11.553 1.00 1.00 H new ATOM 0 HA GLN A 16 58.248 28.444 -12.841 1.00 1.00 H new ATOM 0 HB2 GLN A 16 61.242 28.520 -13.313 1.00 1.00 H new ATOM 0 HB3 GLN A 16 59.973 28.026 -14.416 1.00 1.00 H new ATOM 0 HG2 GLN A 16 59.192 30.614 -13.973 1.00 1.00 H new ATOM 0 HG3 GLN A 16 60.917 30.793 -13.723 1.00 1.00 H new ATOM 0 HE21 GLN A 16 58.416 29.942 -16.121 1.00 1.00 H new ATOM 0 HE22 GLN A 16 59.496 30.003 -17.517 1.00 1.00 H new ATOM 224 N SER A 17 59.144 27.395 -10.371 1.00 1.00 N ATOM 225 CA SER A 17 59.461 26.311 -9.448 1.00 1.00 C ATOM 226 C SER A 17 58.227 25.913 -8.645 1.00 1.00 C ATOM 227 O SER A 17 57.601 26.754 -8.002 1.00 1.00 O ATOM 228 CB SER A 17 60.574 26.746 -8.494 1.00 1.00 C ATOM 229 OG SER A 17 61.256 25.596 -8.012 1.00 1.00 O ATOM 0 H SER A 17 58.506 28.098 -9.998 1.00 1.00 H new ATOM 0 HA SER A 17 59.796 25.451 -10.028 1.00 1.00 H new ATOM 0 HB2 SER A 17 61.271 27.408 -9.008 1.00 1.00 H new ATOM 0 HB3 SER A 17 60.155 27.310 -7.661 1.00 1.00 H new ATOM 0 HG SER A 17 61.971 25.872 -7.401 1.00 1.00 H new ATOM 235 N GLU A 18 57.894 24.621 -8.690 1.00 1.00 N ATOM 236 CA GLU A 18 56.736 24.094 -7.969 1.00 1.00 C ATOM 237 C GLU A 18 55.609 25.121 -7.900 1.00 1.00 C ATOM 238 O GLU A 18 55.041 25.363 -6.836 1.00 1.00 O ATOM 239 CB GLU A 18 57.143 23.674 -6.554 1.00 1.00 C ATOM 240 CG GLU A 18 57.806 24.847 -5.826 1.00 1.00 C ATOM 241 CD GLU A 18 57.970 24.513 -4.347 1.00 1.00 C ATOM 242 OE1 GLU A 18 58.953 23.875 -4.008 1.00 1.00 O ATOM 243 OE2 GLU A 18 57.108 24.901 -3.575 1.00 1.00 O ATOM 0 H GLU A 18 58.412 23.920 -9.220 1.00 1.00 H new ATOM 0 HA GLU A 18 56.370 23.224 -8.515 1.00 1.00 H new ATOM 0 HB2 GLU A 18 56.266 23.341 -5.999 1.00 1.00 H new ATOM 0 HB3 GLU A 18 57.831 22.830 -6.601 1.00 1.00 H new ATOM 0 HG2 GLU A 18 58.779 25.059 -6.270 1.00 1.00 H new ATOM 0 HG3 GLU A 18 57.201 25.746 -5.940 1.00 1.00 H new ATOM 250 N CYS A 19 55.294 25.719 -9.043 1.00 1.00 N ATOM 251 CA CYS A 19 54.234 26.719 -9.103 1.00 1.00 C ATOM 252 C CYS A 19 52.863 26.051 -9.030 1.00 1.00 C ATOM 253 O CYS A 19 51.987 26.322 -9.851 1.00 1.00 O ATOM 254 CB CYS A 19 54.345 27.520 -10.401 1.00 1.00 C ATOM 255 SG CYS A 19 53.437 29.077 -10.229 1.00 1.00 S ATOM 0 H CYS A 19 55.753 25.531 -9.934 1.00 1.00 H new ATOM 0 HA CYS A 19 54.344 27.391 -8.252 1.00 1.00 H new ATOM 0 HB2 CYS A 19 55.392 27.720 -10.629 1.00 1.00 H new ATOM 0 HB3 CYS A 19 53.943 26.942 -11.233 1.00 1.00 H new ATOM 0 HG CYS A 19 53.533 29.759 -11.331 1.00 1.00 H new ATOM 261 N GLU A 20 52.688 25.180 -8.043 1.00 1.00 N ATOM 262 CA GLU A 20 51.420 24.479 -7.872 1.00 1.00 C ATOM 263 C GLU A 20 50.991 23.821 -9.180 1.00 1.00 C ATOM 264 O GLU A 20 50.022 24.244 -9.810 1.00 1.00 O ATOM 265 CB GLU A 20 50.339 25.460 -7.413 1.00 1.00 C ATOM 266 CG GLU A 20 50.738 26.070 -6.069 1.00 1.00 C ATOM 267 CD GLU A 20 50.273 25.171 -4.928 1.00 1.00 C ATOM 268 OE1 GLU A 20 49.163 25.365 -4.463 1.00 1.00 O ATOM 269 OE2 GLU A 20 51.036 24.303 -4.537 1.00 1.00 O ATOM 0 H GLU A 20 53.402 24.943 -7.354 1.00 1.00 H new ATOM 0 HA GLU A 20 51.553 23.705 -7.116 1.00 1.00 H new ATOM 0 HB2 GLU A 20 50.208 26.246 -8.156 1.00 1.00 H new ATOM 0 HB3 GLU A 20 49.382 24.946 -7.321 1.00 1.00 H new ATOM 0 HG2 GLU A 20 51.820 26.197 -6.025 1.00 1.00 H new ATOM 0 HG3 GLU A 20 50.296 27.061 -5.965 1.00 1.00 H new ATOM 276 N TYR A 21 51.720 22.786 -9.582 1.00 1.00 N ATOM 277 CA TYR A 21 51.406 22.077 -10.818 1.00 1.00 C ATOM 278 C TYR A 21 51.608 20.576 -10.640 1.00 1.00 C ATOM 279 O TYR A 21 51.531 19.812 -11.603 1.00 1.00 O ATOM 280 CB TYR A 21 52.298 22.585 -11.952 1.00 1.00 C ATOM 281 CG TYR A 21 53.568 21.769 -11.997 1.00 1.00 C ATOM 282 CD1 TYR A 21 54.647 22.107 -11.172 1.00 1.00 C ATOM 283 CD2 TYR A 21 53.665 20.673 -12.864 1.00 1.00 C ATOM 284 CE1 TYR A 21 55.824 21.350 -11.214 1.00 1.00 C ATOM 285 CE2 TYR A 21 54.843 19.917 -12.906 1.00 1.00 C ATOM 286 CZ TYR A 21 55.922 20.255 -12.081 1.00 1.00 C ATOM 287 OH TYR A 21 57.083 19.509 -12.123 1.00 1.00 O ATOM 0 H TYR A 21 52.526 22.421 -9.075 1.00 1.00 H new ATOM 0 HA TYR A 21 50.361 22.264 -11.068 1.00 1.00 H new ATOM 0 HB2 TYR A 21 51.772 22.511 -12.904 1.00 1.00 H new ATOM 0 HB3 TYR A 21 52.535 23.638 -11.799 1.00 1.00 H new ATOM 0 HD1 TYR A 21 54.572 22.952 -10.503 1.00 1.00 H new ATOM 0 HD2 TYR A 21 52.832 20.411 -13.500 1.00 1.00 H new ATOM 0 HE1 TYR A 21 56.657 21.611 -10.577 1.00 1.00 H new ATOM 0 HE2 TYR A 21 54.919 19.073 -13.575 1.00 1.00 H new ATOM 0 HH TYR A 21 56.984 18.786 -12.777 1.00 1.00 H new ATOM 297 N THR A 22 51.867 20.160 -9.405 1.00 1.00 N ATOM 298 CA THR A 22 52.078 18.747 -9.114 1.00 1.00 C ATOM 299 C THR A 22 51.781 18.452 -7.647 1.00 1.00 C ATOM 300 O THR A 22 51.244 17.396 -7.313 1.00 1.00 O ATOM 301 CB THR A 22 53.524 18.359 -9.433 1.00 1.00 C ATOM 302 OG1 THR A 22 53.710 16.976 -9.166 1.00 1.00 O ATOM 303 CG2 THR A 22 54.478 19.181 -8.565 1.00 1.00 C ATOM 0 H THR A 22 51.936 20.776 -8.595 1.00 1.00 H new ATOM 0 HA THR A 22 51.400 18.162 -9.735 1.00 1.00 H new ATOM 0 HB THR A 22 53.731 18.558 -10.484 1.00 1.00 H new ATOM 0 HG1 THR A 22 54.635 16.725 -9.371 1.00 1.00 H new ATOM 0 HG21 THR A 22 55.507 18.904 -8.793 1.00 1.00 H new ATOM 0 HG22 THR A 22 54.334 20.242 -8.770 1.00 1.00 H new ATOM 0 HG23 THR A 22 54.274 18.984 -7.513 1.00 1.00 H new ATOM 311 N ASP A 23 52.135 19.391 -6.776 1.00 1.00 N ATOM 312 CA ASP A 23 51.901 19.221 -5.347 1.00 1.00 C ATOM 313 C ASP A 23 50.405 19.161 -5.052 1.00 1.00 C ATOM 314 O ASP A 23 49.962 18.398 -4.194 1.00 1.00 O ATOM 315 CB ASP A 23 52.530 20.381 -4.573 1.00 1.00 C ATOM 316 CG ASP A 23 53.000 19.901 -3.204 1.00 1.00 C ATOM 317 OD1 ASP A 23 52.205 19.937 -2.280 1.00 1.00 O ATOM 318 OD2 ASP A 23 54.150 19.506 -3.100 1.00 1.00 O ATOM 0 H ASP A 23 52.582 20.271 -7.032 1.00 1.00 H new ATOM 0 HA ASP A 23 52.359 18.284 -5.032 1.00 1.00 H new ATOM 0 HB2 ASP A 23 53.372 20.789 -5.133 1.00 1.00 H new ATOM 0 HB3 ASP A 23 51.805 21.186 -4.456 1.00 1.00 H new ATOM 323 N TRP A 24 49.634 19.971 -5.771 1.00 1.00 N ATOM 324 CA TRP A 24 48.188 20.002 -5.577 1.00 1.00 C ATOM 325 C TRP A 24 47.498 19.046 -6.544 1.00 1.00 C ATOM 326 O TRP A 24 46.273 19.039 -6.655 1.00 1.00 O ATOM 327 CB TRP A 24 47.663 21.421 -5.799 1.00 1.00 C ATOM 328 CG TRP A 24 47.344 21.613 -7.247 1.00 1.00 C ATOM 329 CD1 TRP A 24 48.230 22.005 -8.192 1.00 1.00 C ATOM 330 CD2 TRP A 24 46.070 21.429 -7.930 1.00 1.00 C ATOM 331 NE1 TRP A 24 47.581 22.073 -9.411 1.00 1.00 N ATOM 332 CE2 TRP A 24 46.248 21.727 -9.302 1.00 1.00 C ATOM 333 CE3 TRP A 24 44.791 21.035 -7.498 1.00 1.00 C ATOM 334 CZ2 TRP A 24 45.195 21.639 -10.213 1.00 1.00 C ATOM 335 CZ3 TRP A 24 43.728 20.946 -8.412 1.00 1.00 C ATOM 336 CH2 TRP A 24 43.929 21.247 -9.766 1.00 1.00 C ATOM 0 H TRP A 24 49.982 20.609 -6.487 1.00 1.00 H new ATOM 0 HA TRP A 24 47.970 19.689 -4.556 1.00 1.00 H new ATOM 0 HB2 TRP A 24 46.772 21.590 -5.194 1.00 1.00 H new ATOM 0 HB3 TRP A 24 48.408 22.150 -5.480 1.00 1.00 H new ATOM 0 HD1 TRP A 24 49.273 22.228 -8.022 1.00 1.00 H new ATOM 0 HE1 TRP A 24 48.032 22.345 -10.285 1.00 1.00 H new ATOM 0 HE3 TRP A 24 44.625 20.799 -6.457 1.00 1.00 H new ATOM 0 HZ2 TRP A 24 45.356 21.872 -11.255 1.00 1.00 H new ATOM 0 HZ3 TRP A 24 42.750 20.644 -8.069 1.00 1.00 H new ATOM 0 HH2 TRP A 24 43.107 21.176 -10.463 1.00 1.00 H new ATOM 347 N LYS A 25 48.293 18.241 -7.241 1.00 1.00 N ATOM 348 CA LYS A 25 47.747 17.284 -8.197 1.00 1.00 C ATOM 349 C LYS A 25 46.500 16.612 -7.629 1.00 1.00 C ATOM 350 O LYS A 25 46.521 16.083 -6.518 1.00 1.00 O ATOM 351 CB LYS A 25 48.796 16.222 -8.530 1.00 1.00 C ATOM 352 CG LYS A 25 48.224 15.245 -9.560 1.00 1.00 C ATOM 353 CD LYS A 25 49.204 15.098 -10.726 1.00 1.00 C ATOM 354 CE LYS A 25 49.231 16.393 -11.539 1.00 1.00 C ATOM 355 NZ LYS A 25 48.599 16.158 -12.868 1.00 1.00 N ATOM 0 H LYS A 25 49.310 18.231 -7.163 1.00 1.00 H new ATOM 0 HA LYS A 25 47.474 17.821 -9.105 1.00 1.00 H new ATOM 0 HB2 LYS A 25 49.696 16.695 -8.923 1.00 1.00 H new ATOM 0 HB3 LYS A 25 49.086 15.686 -7.626 1.00 1.00 H new ATOM 0 HG2 LYS A 25 48.046 14.275 -9.096 1.00 1.00 H new ATOM 0 HG3 LYS A 25 47.262 15.606 -9.923 1.00 1.00 H new ATOM 0 HD2 LYS A 25 50.202 14.872 -10.350 1.00 1.00 H new ATOM 0 HD3 LYS A 25 48.907 14.264 -11.361 1.00 1.00 H new ATOM 0 HE2 LYS A 25 48.699 17.181 -11.006 1.00 1.00 H new ATOM 0 HE3 LYS A 25 50.259 16.733 -11.668 1.00 1.00 H new ATOM 0 HZ1 LYS A 25 48.617 17.038 -13.421 1.00 1.00 H new ATOM 0 HZ2 LYS A 25 49.125 15.419 -13.376 1.00 1.00 H new ATOM 0 HZ3 LYS A 25 47.614 15.853 -12.735 1.00 1.00 H new ATOM 369 N SER A 26 45.419 16.637 -8.401 1.00 1.00 N ATOM 370 CA SER A 26 44.166 16.028 -7.970 1.00 1.00 C ATOM 371 C SER A 26 43.931 14.712 -8.706 1.00 1.00 C ATOM 372 O SER A 26 43.377 14.693 -9.806 1.00 1.00 O ATOM 373 CB SER A 26 43.002 16.984 -8.236 1.00 1.00 C ATOM 374 OG SER A 26 43.471 18.099 -8.982 1.00 1.00 O ATOM 0 H SER A 26 45.385 17.070 -9.324 1.00 1.00 H new ATOM 0 HA SER A 26 44.229 15.826 -6.901 1.00 1.00 H new ATOM 0 HB2 SER A 26 42.213 16.470 -8.785 1.00 1.00 H new ATOM 0 HB3 SER A 26 42.569 17.319 -7.294 1.00 1.00 H new ATOM 0 HG SER A 26 43.610 18.860 -8.380 1.00 1.00 H new ATOM 380 N SER A 27 44.359 13.615 -8.093 1.00 1.00 N ATOM 381 CA SER A 27 44.193 12.298 -8.698 1.00 1.00 C ATOM 382 C SER A 27 42.740 12.076 -9.106 1.00 1.00 C ATOM 383 O SER A 27 42.426 11.973 -10.292 1.00 1.00 O ATOM 384 CB SER A 27 44.619 11.212 -7.711 1.00 1.00 C ATOM 385 OG SER A 27 43.553 10.287 -7.541 1.00 1.00 O ATOM 0 H SER A 27 44.821 13.610 -7.183 1.00 1.00 H new ATOM 0 HA SER A 27 44.821 12.246 -9.587 1.00 1.00 H new ATOM 0 HB2 SER A 27 45.507 10.698 -8.079 1.00 1.00 H new ATOM 0 HB3 SER A 27 44.884 11.659 -6.753 1.00 1.00 H new ATOM 0 HG SER A 27 43.824 9.588 -6.910 1.00 1.00 H new ATOM 391 N GLY A 28 41.857 12.003 -8.115 1.00 1.00 N ATOM 392 CA GLY A 28 40.439 11.791 -8.383 1.00 1.00 C ATOM 393 C GLY A 28 39.670 13.107 -8.315 1.00 1.00 C ATOM 394 O GLY A 28 38.537 13.199 -8.786 1.00 1.00 O ATOM 0 H GLY A 28 42.096 12.087 -7.127 1.00 1.00 H new ATOM 0 HA2 GLY A 28 40.314 11.343 -9.369 1.00 1.00 H new ATOM 0 HA3 GLY A 28 40.029 11.088 -7.658 1.00 1.00 H new ATOM 398 N ALA A 29 40.295 14.122 -7.724 1.00 1.00 N ATOM 399 CA ALA A 29 39.663 15.430 -7.597 1.00 1.00 C ATOM 400 C ALA A 29 38.613 15.417 -6.489 1.00 1.00 C ATOM 401 O ALA A 29 37.483 15.867 -6.685 1.00 1.00 O ATOM 402 CB ALA A 29 39.010 15.826 -8.925 1.00 1.00 C ATOM 0 H ALA A 29 41.233 14.064 -7.328 1.00 1.00 H new ATOM 0 HA ALA A 29 40.431 16.160 -7.340 1.00 1.00 H new ATOM 0 HB1 ALA A 29 38.540 16.804 -8.822 1.00 1.00 H new ATOM 0 HB2 ALA A 29 39.770 15.869 -9.706 1.00 1.00 H new ATOM 0 HB3 ALA A 29 38.255 15.087 -9.194 1.00 1.00 H new ATOM 408 N LEU A 30 38.995 14.903 -5.325 1.00 1.00 N ATOM 409 CA LEU A 30 38.078 14.841 -4.192 1.00 1.00 C ATOM 410 C LEU A 30 38.847 14.725 -2.879 1.00 1.00 C ATOM 411 O LEU A 30 38.293 14.313 -1.859 1.00 1.00 O ATOM 412 CB LEU A 30 37.114 13.656 -4.351 1.00 1.00 C ATOM 413 CG LEU A 30 37.827 12.331 -4.047 1.00 1.00 C ATOM 414 CD1 LEU A 30 36.912 11.167 -4.434 1.00 1.00 C ATOM 415 CD2 LEU A 30 39.124 12.239 -4.853 1.00 1.00 C ATOM 0 H LEU A 30 39.925 14.526 -5.141 1.00 1.00 H new ATOM 0 HA LEU A 30 37.499 15.764 -4.169 1.00 1.00 H new ATOM 0 HB2 LEU A 30 36.264 13.780 -3.680 1.00 1.00 H new ATOM 0 HB3 LEU A 30 36.718 13.637 -5.366 1.00 1.00 H new ATOM 0 HG LEU A 30 38.060 12.285 -2.983 1.00 1.00 H new ATOM 0 HD11 LEU A 30 37.414 10.223 -4.220 1.00 1.00 H new ATOM 0 HD12 LEU A 30 35.987 11.225 -3.860 1.00 1.00 H new ATOM 0 HD13 LEU A 30 36.682 11.223 -5.498 1.00 1.00 H new ATOM 0 HD21 LEU A 30 39.624 11.296 -4.632 1.00 1.00 H new ATOM 0 HD22 LEU A 30 38.895 12.287 -5.918 1.00 1.00 H new ATOM 0 HD23 LEU A 30 39.779 13.068 -4.585 1.00 1.00 H new ATOM 427 N ILE A 31 40.123 15.098 -2.908 1.00 1.00 N ATOM 428 CA ILE A 31 40.951 15.035 -1.709 1.00 1.00 C ATOM 429 C ILE A 31 40.597 16.153 -0.723 1.00 1.00 C ATOM 430 O ILE A 31 40.668 15.949 0.490 1.00 1.00 O ATOM 431 CB ILE A 31 42.437 15.122 -2.073 1.00 1.00 C ATOM 432 CG1 ILE A 31 42.720 14.251 -3.300 1.00 1.00 C ATOM 433 CG2 ILE A 31 43.277 14.623 -0.896 1.00 1.00 C ATOM 434 CD1 ILE A 31 42.881 15.141 -4.535 1.00 1.00 C ATOM 0 H ILE A 31 40.602 15.444 -3.740 1.00 1.00 H new ATOM 0 HA ILE A 31 40.754 14.077 -1.228 1.00 1.00 H new ATOM 0 HB ILE A 31 42.693 16.158 -2.297 1.00 1.00 H new ATOM 0 HG12 ILE A 31 43.625 13.665 -3.141 1.00 1.00 H new ATOM 0 HG13 ILE A 31 41.905 13.544 -3.453 1.00 1.00 H new ATOM 0 HG21 ILE A 31 44.335 14.684 -1.152 1.00 1.00 H new ATOM 0 HG22 ILE A 31 43.080 15.241 -0.020 1.00 1.00 H new ATOM 0 HG23 ILE A 31 43.016 13.588 -0.676 1.00 1.00 H new ATOM 0 HD11 ILE A 31 43.082 14.520 -5.408 1.00 1.00 H new ATOM 0 HD12 ILE A 31 41.964 15.708 -4.697 1.00 1.00 H new ATOM 0 HD13 ILE A 31 43.711 15.830 -4.381 1.00 1.00 H new ATOM 446 N PRO A 32 40.222 17.322 -1.197 1.00 1.00 N ATOM 447 CA PRO A 32 39.864 18.458 -0.313 1.00 1.00 C ATOM 448 C PRO A 32 38.393 18.427 0.091 1.00 1.00 C ATOM 449 O PRO A 32 37.880 19.379 0.678 1.00 1.00 O ATOM 450 CB PRO A 32 40.176 19.682 -1.171 1.00 1.00 C ATOM 451 CG PRO A 32 40.037 19.234 -2.595 1.00 1.00 C ATOM 452 CD PRO A 32 40.093 17.700 -2.613 1.00 1.00 C ATOM 0 HA PRO A 32 40.411 18.442 0.630 1.00 1.00 H new ATOM 0 HB2 PRO A 32 39.489 20.499 -0.950 1.00 1.00 H new ATOM 0 HB3 PRO A 32 41.183 20.050 -0.974 1.00 1.00 H new ATOM 0 HG2 PRO A 32 39.095 19.587 -3.016 1.00 1.00 H new ATOM 0 HG3 PRO A 32 40.836 19.652 -3.207 1.00 1.00 H new ATOM 0 HD2 PRO A 32 39.193 17.275 -3.057 1.00 1.00 H new ATOM 0 HD3 PRO A 32 40.939 17.340 -3.199 1.00 1.00 H new ATOM 460 N ALA A 33 37.723 17.322 -0.228 1.00 1.00 N ATOM 461 CA ALA A 33 36.310 17.168 0.104 1.00 1.00 C ATOM 462 C ALA A 33 36.137 16.162 1.237 1.00 1.00 C ATOM 463 O ALA A 33 35.584 16.485 2.288 1.00 1.00 O ATOM 464 CB ALA A 33 35.534 16.692 -1.125 1.00 1.00 C ATOM 0 H ALA A 33 38.134 16.524 -0.713 1.00 1.00 H new ATOM 0 HA ALA A 33 35.922 18.135 0.426 1.00 1.00 H new ATOM 0 HB1 ALA A 33 34.480 16.579 -0.869 1.00 1.00 H new ATOM 0 HB2 ALA A 33 35.637 17.424 -1.926 1.00 1.00 H new ATOM 0 HB3 ALA A 33 35.931 15.733 -1.457 1.00 1.00 H new ATOM 470 N ILE A 34 36.616 14.942 1.016 1.00 1.00 N ATOM 471 CA ILE A 34 36.511 13.897 2.027 1.00 1.00 C ATOM 472 C ILE A 34 37.510 14.141 3.153 1.00 1.00 C ATOM 473 O ILE A 34 37.180 14.006 4.330 1.00 1.00 O ATOM 474 CB ILE A 34 36.774 12.530 1.395 1.00 1.00 C ATOM 475 CG1 ILE A 34 35.779 12.296 0.256 1.00 1.00 C ATOM 476 CG2 ILE A 34 36.603 11.437 2.452 1.00 1.00 C ATOM 477 CD1 ILE A 34 36.210 11.071 -0.554 1.00 1.00 C ATOM 0 H ILE A 34 37.077 14.654 0.153 1.00 1.00 H new ATOM 0 HA ILE A 34 35.503 13.916 2.440 1.00 1.00 H new ATOM 0 HB ILE A 34 37.791 12.501 1.003 1.00 1.00 H new ATOM 0 HG12 ILE A 34 34.778 12.145 0.659 1.00 1.00 H new ATOM 0 HG13 ILE A 34 35.734 13.174 -0.388 1.00 1.00 H new ATOM 0 HG21 ILE A 34 36.791 10.462 2.001 1.00 1.00 H new ATOM 0 HG22 ILE A 34 37.310 11.603 3.265 1.00 1.00 H new ATOM 0 HG23 ILE A 34 35.586 11.466 2.844 1.00 1.00 H new ATOM 0 HD11 ILE A 34 35.502 10.904 -1.365 1.00 1.00 H new ATOM 0 HD12 ILE A 34 37.204 11.240 -0.969 1.00 1.00 H new ATOM 0 HD13 ILE A 34 36.232 10.195 0.095 1.00 1.00 H new ATOM 489 N TYR A 35 38.735 14.502 2.781 1.00 1.00 N ATOM 490 CA TYR A 35 39.775 14.764 3.769 1.00 1.00 C ATOM 491 C TYR A 35 39.472 16.045 4.538 1.00 1.00 C ATOM 492 O TYR A 35 40.015 16.277 5.619 1.00 1.00 O ATOM 493 CB TYR A 35 41.133 14.890 3.077 1.00 1.00 C ATOM 494 CG TYR A 35 42.221 14.433 4.018 1.00 1.00 C ATOM 495 CD1 TYR A 35 42.520 13.070 4.131 1.00 1.00 C ATOM 496 CD2 TYR A 35 42.932 15.369 4.777 1.00 1.00 C ATOM 497 CE1 TYR A 35 43.528 12.644 5.005 1.00 1.00 C ATOM 498 CE2 TYR A 35 43.941 14.945 5.650 1.00 1.00 C ATOM 499 CZ TYR A 35 44.239 13.582 5.763 1.00 1.00 C ATOM 500 OH TYR A 35 45.233 13.163 6.624 1.00 1.00 O ATOM 0 H TYR A 35 39.029 14.619 1.811 1.00 1.00 H new ATOM 0 HA TYR A 35 39.802 13.930 4.471 1.00 1.00 H new ATOM 0 HB2 TYR A 35 41.147 14.289 2.168 1.00 1.00 H new ATOM 0 HB3 TYR A 35 41.306 15.924 2.778 1.00 1.00 H new ATOM 0 HD1 TYR A 35 41.973 12.347 3.544 1.00 1.00 H new ATOM 0 HD2 TYR A 35 42.702 16.421 4.689 1.00 1.00 H new ATOM 0 HE1 TYR A 35 43.757 11.592 5.094 1.00 1.00 H new ATOM 0 HE2 TYR A 35 44.489 15.669 6.236 1.00 1.00 H new ATOM 0 HH TYR A 35 45.627 13.941 7.072 1.00 1.00 H new ATOM 510 N MET A 36 38.602 16.876 3.972 1.00 1.00 N ATOM 511 CA MET A 36 38.234 18.133 4.613 1.00 1.00 C ATOM 512 C MET A 36 36.986 17.953 5.471 1.00 1.00 C ATOM 513 O MET A 36 37.013 18.186 6.680 1.00 1.00 O ATOM 514 CB MET A 36 37.972 19.203 3.551 1.00 1.00 C ATOM 515 CG MET A 36 37.510 20.494 4.231 1.00 1.00 C ATOM 516 SD MET A 36 37.551 21.852 3.035 1.00 1.00 S ATOM 517 CE MET A 36 39.268 22.347 3.315 1.00 1.00 C ATOM 0 H MET A 36 38.142 16.704 3.078 1.00 1.00 H new ATOM 0 HA MET A 36 39.059 18.447 5.252 1.00 1.00 H new ATOM 0 HB2 MET A 36 38.878 19.387 2.974 1.00 1.00 H new ATOM 0 HB3 MET A 36 37.213 18.857 2.850 1.00 1.00 H new ATOM 0 HG2 MET A 36 36.500 20.370 4.623 1.00 1.00 H new ATOM 0 HG3 MET A 36 38.155 20.722 5.079 1.00 1.00 H new ATOM 0 HE1 MET A 36 39.514 23.188 2.667 1.00 1.00 H new ATOM 0 HE2 MET A 36 39.397 22.641 4.357 1.00 1.00 H new ATOM 0 HE3 MET A 36 39.929 21.510 3.090 1.00 1.00 H new ATOM 527 N LEU A 37 35.894 17.537 4.839 1.00 1.00 N ATOM 528 CA LEU A 37 34.641 17.330 5.556 1.00 1.00 C ATOM 529 C LEU A 37 34.733 16.099 6.452 1.00 1.00 C ATOM 530 O LEU A 37 33.783 15.323 6.556 1.00 1.00 O ATOM 531 CB LEU A 37 33.491 17.153 4.561 1.00 1.00 C ATOM 532 CG LEU A 37 33.470 18.331 3.583 1.00 1.00 C ATOM 533 CD1 LEU A 37 32.339 18.133 2.573 1.00 1.00 C ATOM 534 CD2 LEU A 37 33.240 19.634 4.353 1.00 1.00 C ATOM 0 H LEU A 37 35.850 17.338 3.840 1.00 1.00 H new ATOM 0 HA LEU A 37 34.452 18.205 6.177 1.00 1.00 H new ATOM 0 HB2 LEU A 37 33.610 16.217 4.015 1.00 1.00 H new ATOM 0 HB3 LEU A 37 32.542 17.093 5.094 1.00 1.00 H new ATOM 0 HG LEU A 37 34.424 18.383 3.059 1.00 1.00 H new ATOM 0 HD11 LEU A 37 32.323 18.971 1.876 1.00 1.00 H new ATOM 0 HD12 LEU A 37 32.501 17.206 2.023 1.00 1.00 H new ATOM 0 HD13 LEU A 37 31.386 18.081 3.100 1.00 1.00 H new ATOM 0 HD21 LEU A 37 33.225 20.471 3.655 1.00 1.00 H new ATOM 0 HD22 LEU A 37 32.286 19.583 4.878 1.00 1.00 H new ATOM 0 HD23 LEU A 37 34.044 19.777 5.075 1.00 1.00 H new ATOM 546 N VAL A 38 35.881 15.926 7.098 1.00 1.00 N ATOM 547 CA VAL A 38 36.084 14.785 7.983 1.00 1.00 C ATOM 548 C VAL A 38 36.816 15.215 9.251 1.00 1.00 C ATOM 549 O VAL A 38 36.534 14.717 10.341 1.00 1.00 O ATOM 550 CB VAL A 38 36.893 13.704 7.265 1.00 1.00 C ATOM 551 CG1 VAL A 38 37.555 12.788 8.297 1.00 1.00 C ATOM 552 CG2 VAL A 38 35.959 12.877 6.378 1.00 1.00 C ATOM 0 H VAL A 38 36.680 16.556 7.026 1.00 1.00 H new ATOM 0 HA VAL A 38 35.109 14.384 8.258 1.00 1.00 H new ATOM 0 HB VAL A 38 37.662 14.174 6.651 1.00 1.00 H new ATOM 0 HG11 VAL A 38 38.131 12.018 7.784 1.00 1.00 H new ATOM 0 HG12 VAL A 38 38.219 13.375 8.932 1.00 1.00 H new ATOM 0 HG13 VAL A 38 36.787 12.318 8.911 1.00 1.00 H new ATOM 0 HG21 VAL A 38 36.533 12.106 5.865 1.00 1.00 H new ATOM 0 HG22 VAL A 38 35.192 12.409 6.995 1.00 1.00 H new ATOM 0 HG23 VAL A 38 35.486 13.527 5.642 1.00 1.00 H new ATOM 562 N PHE A 39 37.755 16.143 9.101 1.00 1.00 N ATOM 563 CA PHE A 39 38.519 16.633 10.242 1.00 1.00 C ATOM 564 C PHE A 39 37.620 17.426 11.184 1.00 1.00 C ATOM 565 O PHE A 39 37.950 17.626 12.353 1.00 1.00 O ATOM 566 CB PHE A 39 39.667 17.522 9.760 1.00 1.00 C ATOM 567 CG PHE A 39 40.338 18.168 10.949 1.00 1.00 C ATOM 568 CD1 PHE A 39 41.120 17.394 11.816 1.00 1.00 C ATOM 569 CD2 PHE A 39 40.179 19.538 11.185 1.00 1.00 C ATOM 570 CE1 PHE A 39 41.744 17.991 12.917 1.00 1.00 C ATOM 571 CE2 PHE A 39 40.802 20.136 12.287 1.00 1.00 C ATOM 572 CZ PHE A 39 41.585 19.363 13.153 1.00 1.00 C ATOM 0 H PHE A 39 38.004 16.568 8.208 1.00 1.00 H new ATOM 0 HA PHE A 39 38.926 15.776 10.779 1.00 1.00 H new ATOM 0 HB2 PHE A 39 40.389 16.929 9.199 1.00 1.00 H new ATOM 0 HB3 PHE A 39 39.288 18.287 9.082 1.00 1.00 H new ATOM 0 HD1 PHE A 39 41.241 16.336 11.635 1.00 1.00 H new ATOM 0 HD2 PHE A 39 39.575 20.134 10.517 1.00 1.00 H new ATOM 0 HE1 PHE A 39 42.348 17.394 13.585 1.00 1.00 H new ATOM 0 HE2 PHE A 39 40.679 21.193 12.469 1.00 1.00 H new ATOM 0 HZ PHE A 39 42.066 19.824 14.003 1.00 1.00 H new ATOM 582 N LEU A 40 36.480 17.873 10.668 1.00 1.00 N ATOM 583 CA LEU A 40 35.537 18.641 11.470 1.00 1.00 C ATOM 584 C LEU A 40 34.102 18.261 11.117 1.00 1.00 C ATOM 585 O LEU A 40 33.160 18.985 11.438 1.00 1.00 O ATOM 586 CB LEU A 40 35.744 20.138 11.229 1.00 1.00 C ATOM 587 CG LEU A 40 35.523 20.453 9.748 1.00 1.00 C ATOM 588 CD1 LEU A 40 34.305 21.366 9.595 1.00 1.00 C ATOM 589 CD2 LEU A 40 36.761 21.158 9.189 1.00 1.00 C ATOM 0 H LEU A 40 36.188 17.717 9.703 1.00 1.00 H new ATOM 0 HA LEU A 40 35.714 18.415 12.522 1.00 1.00 H new ATOM 0 HB2 LEU A 40 35.051 20.715 11.842 1.00 1.00 H new ATOM 0 HB3 LEU A 40 36.751 20.429 11.527 1.00 1.00 H new ATOM 0 HG LEU A 40 35.352 19.526 9.201 1.00 1.00 H new ATOM 0 HD11 LEU A 40 34.148 21.590 8.540 1.00 1.00 H new ATOM 0 HD12 LEU A 40 33.423 20.866 9.995 1.00 1.00 H new ATOM 0 HD13 LEU A 40 34.475 22.294 10.141 1.00 1.00 H new ATOM 0 HD21 LEU A 40 36.606 21.383 8.134 1.00 1.00 H new ATOM 0 HD22 LEU A 40 36.930 22.085 9.737 1.00 1.00 H new ATOM 0 HD23 LEU A 40 37.630 20.508 9.297 1.00 1.00 H new ATOM 601 N LEU A 41 33.946 17.120 10.454 1.00 1.00 N ATOM 602 CA LEU A 41 32.623 16.650 10.059 1.00 1.00 C ATOM 603 C LEU A 41 32.667 15.172 9.687 1.00 1.00 C ATOM 604 O LEU A 41 32.184 14.774 8.627 1.00 1.00 O ATOM 605 CB LEU A 41 32.116 17.464 8.867 1.00 1.00 C ATOM 606 CG LEU A 41 30.617 17.218 8.680 1.00 1.00 C ATOM 607 CD1 LEU A 41 29.826 18.262 9.472 1.00 1.00 C ATOM 608 CD2 LEU A 41 30.264 17.331 7.195 1.00 1.00 C ATOM 0 H LEU A 41 34.714 16.507 10.180 1.00 1.00 H new ATOM 0 HA LEU A 41 31.945 16.779 10.903 1.00 1.00 H new ATOM 0 HB2 LEU A 41 32.303 18.525 9.032 1.00 1.00 H new ATOM 0 HB3 LEU A 41 32.657 17.181 7.964 1.00 1.00 H new ATOM 0 HG LEU A 41 30.365 16.221 9.040 1.00 1.00 H new ATOM 0 HD11 LEU A 41 28.758 18.087 9.339 1.00 1.00 H new ATOM 0 HD12 LEU A 41 30.078 18.184 10.530 1.00 1.00 H new ATOM 0 HD13 LEU A 41 30.078 19.259 9.112 1.00 1.00 H new ATOM 0 HD21 LEU A 41 29.197 17.156 7.060 1.00 1.00 H new ATOM 0 HD22 LEU A 41 30.516 18.329 6.836 1.00 1.00 H new ATOM 0 HD23 LEU A 41 30.827 16.589 6.630 1.00 1.00 H new ATOM 620 N GLY A 42 33.249 14.362 10.565 1.00 1.00 N ATOM 621 CA GLY A 42 33.350 12.928 10.317 1.00 1.00 C ATOM 622 C GLY A 42 34.167 12.241 11.407 1.00 1.00 C ATOM 623 O GLY A 42 33.982 11.055 11.677 1.00 1.00 O ATOM 0 H GLY A 42 33.655 14.671 11.448 1.00 1.00 H new ATOM 0 HA2 GLY A 42 32.352 12.491 10.276 1.00 1.00 H new ATOM 0 HA3 GLY A 42 33.814 12.755 9.346 1.00 1.00 H new ATOM 627 N THR A 43 35.069 12.998 12.026 1.00 1.00 N ATOM 628 CA THR A 43 35.914 12.461 13.088 1.00 1.00 C ATOM 629 C THR A 43 35.758 13.289 14.358 1.00 1.00 C ATOM 630 O THR A 43 35.579 12.745 15.448 1.00 1.00 O ATOM 631 CB THR A 43 37.379 12.474 12.640 1.00 1.00 C ATOM 632 OG1 THR A 43 37.641 11.320 11.854 1.00 1.00 O ATOM 633 CG2 THR A 43 38.293 12.476 13.866 1.00 1.00 C ATOM 0 H THR A 43 35.233 13.982 11.811 1.00 1.00 H new ATOM 0 HA THR A 43 35.608 11.436 13.296 1.00 1.00 H new ATOM 0 HB THR A 43 37.569 13.370 12.049 1.00 1.00 H new ATOM 0 HG1 THR A 43 38.577 11.327 11.565 1.00 1.00 H new ATOM 0 HG21 THR A 43 39.334 12.485 13.544 1.00 1.00 H new ATOM 0 HG22 THR A 43 38.092 13.362 14.468 1.00 1.00 H new ATOM 0 HG23 THR A 43 38.105 11.582 14.461 1.00 1.00 H new ATOM 641 N THR A 44 35.825 14.607 14.210 1.00 1.00 N ATOM 642 CA THR A 44 35.689 15.503 15.351 1.00 1.00 C ATOM 643 C THR A 44 34.561 15.035 16.265 1.00 1.00 C ATOM 644 O THR A 44 34.603 15.250 17.477 1.00 1.00 O ATOM 645 CB THR A 44 35.400 16.926 14.862 1.00 1.00 C ATOM 646 OG1 THR A 44 36.621 17.558 14.506 1.00 1.00 O ATOM 647 CG2 THR A 44 34.715 17.723 15.972 1.00 1.00 C ATOM 0 H THR A 44 35.972 15.076 13.316 1.00 1.00 H new ATOM 0 HA THR A 44 36.623 15.495 15.914 1.00 1.00 H new ATOM 0 HB THR A 44 34.744 16.885 13.993 1.00 1.00 H new ATOM 0 HG1 THR A 44 36.996 17.122 13.713 1.00 1.00 H new ATOM 0 HG21 THR A 44 34.511 18.735 15.621 1.00 1.00 H new ATOM 0 HG22 THR A 44 33.778 17.237 16.244 1.00 1.00 H new ATOM 0 HG23 THR A 44 35.367 17.766 16.844 1.00 1.00 H new ATOM 655 N GLY A 45 33.557 14.394 15.678 1.00 1.00 N ATOM 656 CA GLY A 45 32.423 13.898 16.450 1.00 1.00 C ATOM 657 C GLY A 45 32.888 13.274 17.762 1.00 1.00 C ATOM 658 O GLY A 45 32.964 13.947 18.789 1.00 1.00 O ATOM 0 H GLY A 45 33.504 14.206 14.677 1.00 1.00 H new ATOM 0 HA2 GLY A 45 31.733 14.716 16.656 1.00 1.00 H new ATOM 0 HA3 GLY A 45 31.875 13.159 15.865 1.00 1.00 H new ATOM 662 N ASN A 46 33.199 11.983 17.718 1.00 1.00 N ATOM 663 CA ASN A 46 33.656 11.276 18.909 1.00 1.00 C ATOM 664 C ASN A 46 34.417 10.012 18.524 1.00 1.00 C ATOM 665 O ASN A 46 33.815 8.973 18.248 1.00 1.00 O ATOM 666 CB ASN A 46 32.460 10.906 19.788 1.00 1.00 C ATOM 667 CG ASN A 46 32.026 12.114 20.613 1.00 1.00 C ATOM 668 OD1 ASN A 46 30.986 12.711 20.341 1.00 1.00 O ATOM 669 ND2 ASN A 46 32.767 12.509 21.612 1.00 1.00 N ATOM 0 H ASN A 46 33.144 11.408 16.877 1.00 1.00 H new ATOM 0 HA ASN A 46 34.325 11.934 19.464 1.00 1.00 H new ATOM 0 HB2 ASN A 46 31.633 10.564 19.166 1.00 1.00 H new ATOM 0 HB3 ASN A 46 32.725 10.080 20.448 1.00 1.00 H new ATOM 0 HD21 ASN A 46 32.484 13.315 22.170 1.00 1.00 H new ATOM 0 HD22 ASN A 46 33.629 12.012 21.835 1.00 1.00 H new ATOM 676 N GLY A 47 35.742 10.106 18.505 1.00 1.00 N ATOM 677 CA GLY A 47 36.576 8.964 18.151 1.00 1.00 C ATOM 678 C GLY A 47 38.022 9.392 17.927 1.00 1.00 C ATOM 679 O GLY A 47 38.532 9.325 16.809 1.00 1.00 O ATOM 0 H GLY A 47 36.259 10.956 18.729 1.00 1.00 H new ATOM 0 HA2 GLY A 47 36.533 8.218 18.944 1.00 1.00 H new ATOM 0 HA3 GLY A 47 36.189 8.492 17.248 1.00 1.00 H new ATOM 683 N LEU A 48 38.676 9.831 18.998 1.00 1.00 N ATOM 684 CA LEU A 48 40.065 10.268 18.909 1.00 1.00 C ATOM 685 C LEU A 48 40.879 9.702 20.069 1.00 1.00 C ATOM 686 O LEU A 48 42.082 9.473 19.941 1.00 1.00 O ATOM 687 CB LEU A 48 40.134 11.796 18.934 1.00 1.00 C ATOM 688 CG LEU A 48 39.688 12.349 17.580 1.00 1.00 C ATOM 689 CD1 LEU A 48 38.814 13.586 17.796 1.00 1.00 C ATOM 690 CD2 LEU A 48 40.920 12.734 16.757 1.00 1.00 C ATOM 0 H LEU A 48 38.270 9.893 19.932 1.00 1.00 H new ATOM 0 HA LEU A 48 40.483 9.901 17.972 1.00 1.00 H new ATOM 0 HB2 LEU A 48 39.496 12.187 19.726 1.00 1.00 H new ATOM 0 HB3 LEU A 48 41.151 12.121 19.155 1.00 1.00 H new ATOM 0 HG LEU A 48 39.116 11.589 17.048 1.00 1.00 H new ATOM 0 HD11 LEU A 48 38.496 13.980 16.831 1.00 1.00 H new ATOM 0 HD12 LEU A 48 37.937 13.314 18.383 1.00 1.00 H new ATOM 0 HD13 LEU A 48 39.385 14.347 18.328 1.00 1.00 H new ATOM 0 HD21 LEU A 48 40.604 13.128 15.791 1.00 1.00 H new ATOM 0 HD22 LEU A 48 41.491 13.494 17.290 1.00 1.00 H new ATOM 0 HD23 LEU A 48 41.544 11.854 16.603 1.00 1.00 H new ATOM 702 N VAL A 49 40.215 9.479 21.199 1.00 1.00 N ATOM 703 CA VAL A 49 40.888 8.940 22.374 1.00 1.00 C ATOM 704 C VAL A 49 41.067 7.430 22.244 1.00 1.00 C ATOM 705 O VAL A 49 41.317 6.738 23.231 1.00 1.00 O ATOM 706 CB VAL A 49 40.074 9.252 23.631 1.00 1.00 C ATOM 707 CG1 VAL A 49 39.813 10.757 23.709 1.00 1.00 C ATOM 708 CG2 VAL A 49 38.739 8.507 23.571 1.00 1.00 C ATOM 0 H VAL A 49 39.219 9.662 21.325 1.00 1.00 H new ATOM 0 HA VAL A 49 41.870 9.406 22.452 1.00 1.00 H new ATOM 0 HB VAL A 49 40.630 8.933 24.512 1.00 1.00 H new ATOM 0 HG11 VAL A 49 39.233 10.980 24.605 1.00 1.00 H new ATOM 0 HG12 VAL A 49 40.763 11.289 23.750 1.00 1.00 H new ATOM 0 HG13 VAL A 49 39.257 11.076 22.828 1.00 1.00 H new ATOM 0 HG21 VAL A 49 38.158 8.729 24.466 1.00 1.00 H new ATOM 0 HG22 VAL A 49 38.183 8.827 22.689 1.00 1.00 H new ATOM 0 HG23 VAL A 49 38.923 7.434 23.514 1.00 1.00 H new ATOM 718 N LEU A 50 40.939 6.928 21.020 1.00 1.00 N ATOM 719 CA LEU A 50 41.089 5.499 20.774 1.00 1.00 C ATOM 720 C LEU A 50 41.694 5.252 19.395 1.00 1.00 C ATOM 721 O LEU A 50 41.713 4.121 18.908 1.00 1.00 O ATOM 722 CB LEU A 50 39.730 4.799 20.871 1.00 1.00 C ATOM 723 CG LEU A 50 38.629 5.721 20.338 1.00 1.00 C ATOM 724 CD1 LEU A 50 38.955 6.135 18.902 1.00 1.00 C ATOM 725 CD2 LEU A 50 37.292 4.979 20.360 1.00 1.00 C ATOM 0 H LEU A 50 40.734 7.484 20.190 1.00 1.00 H new ATOM 0 HA LEU A 50 41.759 5.091 21.531 1.00 1.00 H new ATOM 0 HB2 LEU A 50 39.748 3.871 20.299 1.00 1.00 H new ATOM 0 HB3 LEU A 50 39.522 4.531 21.907 1.00 1.00 H new ATOM 0 HG LEU A 50 38.566 6.610 20.966 1.00 1.00 H new ATOM 0 HD11 LEU A 50 38.170 6.791 18.525 1.00 1.00 H new ATOM 0 HD12 LEU A 50 39.909 6.662 18.883 1.00 1.00 H new ATOM 0 HD13 LEU A 50 39.019 5.247 18.273 1.00 1.00 H new ATOM 0 HD21 LEU A 50 36.507 5.633 19.981 1.00 1.00 H new ATOM 0 HD22 LEU A 50 37.359 4.090 19.732 1.00 1.00 H new ATOM 0 HD23 LEU A 50 37.056 4.684 21.383 1.00 1.00 H new ATOM 737 N TRP A 51 42.188 6.317 18.772 1.00 1.00 N ATOM 738 CA TRP A 51 42.793 6.206 17.448 1.00 1.00 C ATOM 739 C TRP A 51 44.313 6.259 17.548 1.00 1.00 C ATOM 740 O TRP A 51 45.000 5.284 17.244 1.00 1.00 O ATOM 741 CB TRP A 51 42.298 7.343 16.551 1.00 1.00 C ATOM 742 CG TRP A 51 43.436 7.865 15.735 1.00 1.00 C ATOM 743 CD1 TRP A 51 44.064 7.182 14.750 1.00 1.00 C ATOM 744 CD2 TRP A 51 44.092 9.163 15.815 1.00 1.00 C ATOM 745 NE1 TRP A 51 45.062 7.978 14.221 1.00 1.00 N ATOM 746 CE2 TRP A 51 45.120 9.210 14.844 1.00 1.00 C ATOM 747 CE3 TRP A 51 43.897 10.294 16.628 1.00 1.00 C ATOM 748 CZ2 TRP A 51 45.925 10.338 14.684 1.00 1.00 C ATOM 749 CZ3 TRP A 51 44.706 11.433 16.470 1.00 1.00 C ATOM 750 CH2 TRP A 51 45.718 11.453 15.500 1.00 1.00 C ATOM 0 H TRP A 51 42.182 7.261 19.159 1.00 1.00 H new ATOM 0 HA TRP A 51 42.502 5.249 17.015 1.00 1.00 H new ATOM 0 HB2 TRP A 51 41.502 6.985 15.898 1.00 1.00 H new ATOM 0 HB3 TRP A 51 41.876 8.143 17.159 1.00 1.00 H new ATOM 0 HD1 TRP A 51 43.824 6.179 14.430 1.00 1.00 H new ATOM 0 HE1 TRP A 51 45.681 7.691 13.463 1.00 1.00 H new ATOM 0 HE3 TRP A 51 43.121 10.288 17.379 1.00 1.00 H new ATOM 0 HZ2 TRP A 51 46.703 10.349 13.935 1.00 1.00 H new ATOM 0 HZ3 TRP A 51 44.547 12.297 17.099 1.00 1.00 H new ATOM 0 HH2 TRP A 51 46.337 12.330 15.384 1.00 1.00 H new ATOM 761 N THR A 52 44.833 7.405 17.976 1.00 1.00 N ATOM 762 CA THR A 52 46.275 7.575 18.113 1.00 1.00 C ATOM 763 C THR A 52 46.783 6.851 19.355 1.00 1.00 C ATOM 764 O THR A 52 47.894 6.321 19.364 1.00 1.00 O ATOM 765 CB THR A 52 46.619 9.063 18.210 1.00 1.00 C ATOM 766 OG1 THR A 52 48.017 9.211 18.414 1.00 1.00 O ATOM 767 CG2 THR A 52 45.861 9.688 19.382 1.00 1.00 C ATOM 0 H THR A 52 44.282 8.224 18.232 1.00 1.00 H new ATOM 0 HA THR A 52 46.758 7.148 17.234 1.00 1.00 H new ATOM 0 HB THR A 52 46.331 9.564 17.286 1.00 1.00 H new ATOM 0 HG1 THR A 52 48.240 10.163 18.475 1.00 1.00 H new ATOM 0 HG21 THR A 52 46.107 10.748 19.450 1.00 1.00 H new ATOM 0 HG22 THR A 52 44.789 9.573 19.224 1.00 1.00 H new ATOM 0 HG23 THR A 52 46.147 9.189 20.308 1.00 1.00 H new ATOM 775 N VAL A 53 45.963 6.832 20.400 1.00 1.00 N ATOM 776 CA VAL A 53 46.340 6.169 21.643 1.00 1.00 C ATOM 777 C VAL A 53 46.504 4.669 21.422 1.00 1.00 C ATOM 778 O VAL A 53 47.319 4.021 22.079 1.00 1.00 O ATOM 779 CB VAL A 53 45.272 6.416 22.711 1.00 1.00 C ATOM 780 CG1 VAL A 53 45.427 5.390 23.834 1.00 1.00 C ATOM 781 CG2 VAL A 53 45.441 7.825 23.282 1.00 1.00 C ATOM 0 H VAL A 53 45.039 7.265 20.412 1.00 1.00 H new ATOM 0 HA VAL A 53 47.292 6.581 21.979 1.00 1.00 H new ATOM 0 HB VAL A 53 44.282 6.319 22.265 1.00 1.00 H new ATOM 0 HG11 VAL A 53 44.666 5.566 24.595 1.00 1.00 H new ATOM 0 HG12 VAL A 53 45.309 4.385 23.428 1.00 1.00 H new ATOM 0 HG13 VAL A 53 46.416 5.486 24.281 1.00 1.00 H new ATOM 0 HG21 VAL A 53 44.681 8.003 24.043 1.00 1.00 H new ATOM 0 HG22 VAL A 53 46.431 7.920 23.728 1.00 1.00 H new ATOM 0 HG23 VAL A 53 45.332 8.557 22.482 1.00 1.00 H new ATOM 791 N PHE A 54 45.726 4.124 20.494 1.00 1.00 N ATOM 792 CA PHE A 54 45.794 2.699 20.194 1.00 1.00 C ATOM 793 C PHE A 54 47.018 2.390 19.338 1.00 1.00 C ATOM 794 O PHE A 54 47.387 1.228 19.162 1.00 1.00 O ATOM 795 CB PHE A 54 44.528 2.258 19.456 1.00 1.00 C ATOM 796 CG PHE A 54 43.863 1.140 20.220 1.00 1.00 C ATOM 797 CD1 PHE A 54 44.306 -0.179 20.060 1.00 1.00 C ATOM 798 CD2 PHE A 54 42.803 1.420 21.090 1.00 1.00 C ATOM 799 CE1 PHE A 54 43.689 -1.217 20.768 1.00 1.00 C ATOM 800 CE2 PHE A 54 42.185 0.383 21.799 1.00 1.00 C ATOM 801 CZ PHE A 54 42.628 -0.936 21.637 1.00 1.00 C ATOM 0 H PHE A 54 45.045 4.643 19.940 1.00 1.00 H new ATOM 0 HA PHE A 54 45.874 2.153 21.134 1.00 1.00 H new ATOM 0 HB2 PHE A 54 43.843 3.100 19.352 1.00 1.00 H new ATOM 0 HB3 PHE A 54 44.779 1.925 18.449 1.00 1.00 H new ATOM 0 HD1 PHE A 54 45.125 -0.395 19.390 1.00 1.00 H new ATOM 0 HD2 PHE A 54 42.461 2.437 21.215 1.00 1.00 H new ATOM 0 HE1 PHE A 54 44.031 -2.234 20.644 1.00 1.00 H new ATOM 0 HE2 PHE A 54 41.367 0.600 22.470 1.00 1.00 H new ATOM 0 HZ PHE A 54 42.151 -1.737 22.183 1.00 1.00 H new ATOM 811 N ARG A 55 47.644 3.435 18.809 1.00 1.00 N ATOM 812 CA ARG A 55 48.826 3.263 17.972 1.00 1.00 C ATOM 813 C ARG A 55 50.096 3.410 18.803 1.00 1.00 C ATOM 814 O ARG A 55 51.193 3.547 18.261 1.00 1.00 O ATOM 815 CB ARG A 55 48.826 4.300 16.848 1.00 1.00 C ATOM 816 CG ARG A 55 47.879 3.848 15.734 1.00 1.00 C ATOM 817 CD ARG A 55 47.446 5.060 14.908 1.00 1.00 C ATOM 818 NE ARG A 55 48.596 5.908 14.617 1.00 1.00 N ATOM 819 CZ ARG A 55 48.554 6.810 13.642 1.00 1.00 C ATOM 820 NH1 ARG A 55 47.471 6.949 12.927 1.00 1.00 N ATOM 821 NH2 ARG A 55 49.595 7.559 13.399 1.00 1.00 N ATOM 0 H ARG A 55 47.356 4.404 18.943 1.00 1.00 H new ATOM 0 HA ARG A 55 48.801 2.262 17.541 1.00 1.00 H new ATOM 0 HB2 ARG A 55 48.513 5.270 17.234 1.00 1.00 H new ATOM 0 HB3 ARG A 55 49.835 4.424 16.454 1.00 1.00 H new ATOM 0 HG2 ARG A 55 48.375 3.118 15.095 1.00 1.00 H new ATOM 0 HG3 ARG A 55 47.006 3.356 16.162 1.00 1.00 H new ATOM 0 HD2 ARG A 55 46.984 4.729 13.978 1.00 1.00 H new ATOM 0 HD3 ARG A 55 46.693 5.630 15.452 1.00 1.00 H new ATOM 0 HE ARG A 55 49.447 5.807 15.171 1.00 1.00 H new ATOM 0 HH11 ARG A 55 46.656 6.365 13.116 1.00 1.00 H new ATOM 0 HH12 ARG A 55 47.439 7.641 12.179 1.00 1.00 H new ATOM 0 HH21 ARG A 55 50.442 7.452 13.958 1.00 1.00 H new ATOM 0 HH22 ARG A 55 49.562 8.251 12.650 1.00 1.00 H new ATOM 835 N LYS A 56 49.941 3.381 20.123 1.00 1.00 N ATOM 836 CA LYS A 56 51.083 3.512 21.020 1.00 1.00 C ATOM 837 C LYS A 56 51.535 2.142 21.517 1.00 1.00 C ATOM 838 O LYS A 56 52.693 1.762 21.351 1.00 1.00 O ATOM 839 CB LYS A 56 50.711 4.393 22.214 1.00 1.00 C ATOM 840 CG LYS A 56 50.071 5.689 21.712 1.00 1.00 C ATOM 841 CD LYS A 56 51.060 6.433 20.812 1.00 1.00 C ATOM 842 CE LYS A 56 50.720 7.924 20.802 1.00 1.00 C ATOM 843 NZ LYS A 56 51.360 8.571 19.623 1.00 1.00 N ATOM 0 H LYS A 56 49.042 3.269 20.592 1.00 1.00 H new ATOM 0 HA LYS A 56 51.902 3.974 20.469 1.00 1.00 H new ATOM 0 HB2 LYS A 56 50.019 3.863 22.869 1.00 1.00 H new ATOM 0 HB3 LYS A 56 51.599 4.618 22.804 1.00 1.00 H new ATOM 0 HG2 LYS A 56 49.158 5.466 21.160 1.00 1.00 H new ATOM 0 HG3 LYS A 56 49.788 6.318 22.556 1.00 1.00 H new ATOM 0 HD2 LYS A 56 52.078 6.284 21.172 1.00 1.00 H new ATOM 0 HD3 LYS A 56 51.018 6.033 19.799 1.00 1.00 H new ATOM 0 HE2 LYS A 56 49.639 8.061 20.764 1.00 1.00 H new ATOM 0 HE3 LYS A 56 51.069 8.394 21.722 1.00 1.00 H new ATOM 0 HZ1 LYS A 56 51.129 9.585 19.616 1.00 1.00 H new ATOM 0 HZ2 LYS A 56 52.392 8.451 19.679 1.00 1.00 H new ATOM 0 HZ3 LYS A 56 51.007 8.129 18.750 1.00 1.00 H new ATOM 857 N LYS A 57 50.611 1.407 22.127 1.00 1.00 N ATOM 858 CA LYS A 57 50.926 0.080 22.644 1.00 1.00 C ATOM 859 C LYS A 57 51.630 -0.757 21.581 1.00 1.00 C ATOM 860 O LYS A 57 52.180 -1.818 21.877 1.00 1.00 O ATOM 861 CB LYS A 57 49.642 -0.627 23.085 1.00 1.00 C ATOM 862 CG LYS A 57 48.697 -0.764 21.889 1.00 1.00 C ATOM 863 CD LYS A 57 48.530 -2.242 21.536 1.00 1.00 C ATOM 864 CE LYS A 57 47.771 -2.952 22.658 1.00 1.00 C ATOM 865 NZ LYS A 57 48.553 -4.135 23.118 1.00 1.00 N ATOM 0 H LYS A 57 49.646 1.704 22.275 1.00 1.00 H new ATOM 0 HA LYS A 57 51.591 0.193 23.500 1.00 1.00 H new ATOM 0 HB2 LYS A 57 49.877 -1.611 23.491 1.00 1.00 H new ATOM 0 HB3 LYS A 57 49.158 -0.061 23.881 1.00 1.00 H new ATOM 0 HG2 LYS A 57 47.728 -0.324 22.126 1.00 1.00 H new ATOM 0 HG3 LYS A 57 49.095 -0.218 21.034 1.00 1.00 H new ATOM 0 HD2 LYS A 57 47.988 -2.343 20.595 1.00 1.00 H new ATOM 0 HD3 LYS A 57 49.506 -2.705 21.393 1.00 1.00 H new ATOM 0 HE2 LYS A 57 47.605 -2.267 23.489 1.00 1.00 H new ATOM 0 HE3 LYS A 57 46.789 -3.267 22.304 1.00 1.00 H new ATOM 0 HZ1 LYS A 57 47.914 -4.820 23.570 1.00 1.00 H new ATOM 0 HZ2 LYS A 57 49.018 -4.582 22.302 1.00 1.00 H new ATOM 0 HZ3 LYS A 57 49.273 -3.830 23.803 1.00 1.00 H new ATOM 879 N GLY A 58 51.610 -0.273 20.344 1.00 1.00 N ATOM 880 CA GLY A 58 52.250 -0.985 19.245 1.00 1.00 C ATOM 881 C GLY A 58 51.407 -0.901 17.977 1.00 1.00 C ATOM 882 O GLY A 58 51.675 -0.085 17.095 1.00 1.00 O ATOM 0 H GLY A 58 51.161 0.603 20.079 1.00 1.00 H new ATOM 0 HA2 GLY A 58 53.237 -0.562 19.059 1.00 1.00 H new ATOM 0 HA3 GLY A 58 52.397 -2.029 19.520 1.00 1.00 H new ATOM 886 N HIS A 59 50.389 -1.750 17.892 1.00 1.00 N ATOM 887 CA HIS A 59 49.511 -1.762 16.727 1.00 1.00 C ATOM 888 C HIS A 59 48.307 -2.665 16.972 1.00 1.00 C ATOM 889 O HIS A 59 48.109 -3.656 16.270 1.00 1.00 O ATOM 890 CB HIS A 59 50.282 -2.256 15.501 1.00 1.00 C ATOM 891 CG HIS A 59 50.889 -3.600 15.798 1.00 1.00 C ATOM 892 ND1 HIS A 59 51.676 -4.275 14.878 1.00 1.00 N ATOM 893 CD2 HIS A 59 50.835 -4.407 16.908 1.00 1.00 C ATOM 894 CE1 HIS A 59 52.061 -5.433 15.446 1.00 1.00 C ATOM 895 NE2 HIS A 59 51.575 -5.563 16.683 1.00 1.00 N ATOM 0 H HIS A 59 50.152 -2.435 18.610 1.00 1.00 H new ATOM 0 HA HIS A 59 49.157 -0.746 16.550 1.00 1.00 H new ATOM 0 HB2 HIS A 59 49.614 -2.329 14.643 1.00 1.00 H new ATOM 0 HB3 HIS A 59 51.063 -1.543 15.238 1.00 1.00 H new ATOM 0 HD1 HIS A 59 51.919 -3.953 13.941 1.00 1.00 H new ATOM 0 HD2 HIS A 59 50.299 -4.179 17.818 1.00 1.00 H new ATOM 0 HE1 HIS A 59 52.687 -6.167 14.961 1.00 1.00 H new ATOM 903 N HIS A 60 47.505 -2.315 17.973 1.00 1.00 N ATOM 904 CA HIS A 60 46.322 -3.101 18.302 1.00 1.00 C ATOM 905 C HIS A 60 46.699 -4.558 18.548 1.00 1.00 C ATOM 906 O HIS A 60 45.883 -5.461 18.359 1.00 1.00 O ATOM 907 CB HIS A 60 45.307 -3.020 17.160 1.00 1.00 C ATOM 908 CG HIS A 60 43.964 -3.484 17.650 1.00 1.00 C ATOM 909 ND1 HIS A 60 43.572 -4.094 18.816 1.00 1.00 N flip ATOM 910 CD2 HIS A 60 42.810 -3.336 16.895 1.00 1.00 C flip ATOM 911 CE1 HIS A 60 42.200 -4.322 18.788 1.00 1.00 C flip ATOM 912 NE2 HIS A 60 41.790 -3.847 17.608 1.00 1.00 N flip ATOM 0 H HIS A 60 47.651 -1.498 18.566 1.00 1.00 H new ATOM 0 HA HIS A 60 45.879 -2.694 19.211 1.00 1.00 H new ATOM 0 HB2 HIS A 60 45.238 -1.996 16.792 1.00 1.00 H new ATOM 0 HB3 HIS A 60 45.634 -3.638 16.324 1.00 1.00 H new ATOM 0 HD2 HIS A 60 42.743 -2.891 15.913 1.00 1.00 H new ATOM 0 HE1 HIS A 60 41.596 -4.784 19.555 1.00 1.00 H new ATOM 0 HE2 HIS A 60 40.822 -3.869 17.287 1.00 1.00 H new ATOM 920 N HIS A 61 47.940 -4.780 18.970 1.00 1.00 N ATOM 921 CA HIS A 61 48.413 -6.134 19.239 1.00 1.00 C ATOM 922 C HIS A 61 49.732 -6.097 20.006 1.00 1.00 C ATOM 923 O HIS A 61 49.930 -5.250 20.877 1.00 1.00 O ATOM 924 CB HIS A 61 48.607 -6.890 17.923 1.00 1.00 C ATOM 925 CG HIS A 61 48.593 -8.370 18.189 1.00 1.00 C ATOM 926 ND1 HIS A 61 49.671 -9.187 17.882 1.00 1.00 N ATOM 927 CD2 HIS A 61 47.640 -9.196 18.733 1.00 1.00 C ATOM 928 CE1 HIS A 61 49.343 -10.442 18.239 1.00 1.00 C ATOM 929 NE2 HIS A 61 48.116 -10.503 18.764 1.00 1.00 N ATOM 0 H HIS A 61 48.631 -4.047 19.132 1.00 1.00 H new ATOM 0 HA HIS A 61 47.667 -6.647 19.846 1.00 1.00 H new ATOM 0 HB2 HIS A 61 47.816 -6.628 17.221 1.00 1.00 H new ATOM 0 HB3 HIS A 61 49.551 -6.602 17.461 1.00 1.00 H new ATOM 0 HD2 HIS A 61 46.669 -8.879 19.083 1.00 1.00 H new ATOM 0 HE1 HIS A 61 49.992 -11.296 18.116 1.00 1.00 H new ATOM 0 HE2 HIS A 61 47.632 -11.330 19.113 1.00 1.00 H new ATOM 937 N HIS A 62 50.627 -7.020 19.676 1.00 1.00 N ATOM 938 CA HIS A 62 51.924 -7.085 20.341 1.00 1.00 C ATOM 939 C HIS A 62 51.747 -7.187 21.853 1.00 1.00 C ATOM 940 O HIS A 62 51.422 -6.203 22.517 1.00 1.00 O ATOM 941 CB HIS A 62 52.746 -5.838 20.005 1.00 1.00 C ATOM 942 CG HIS A 62 54.093 -5.932 20.667 1.00 1.00 C ATOM 943 ND1 HIS A 62 54.991 -6.946 20.374 1.00 1.00 N ATOM 944 CD2 HIS A 62 54.709 -5.144 21.608 1.00 1.00 C ATOM 945 CE1 HIS A 62 56.089 -6.746 21.127 1.00 1.00 C ATOM 946 NE2 HIS A 62 55.969 -5.661 21.898 1.00 1.00 N ATOM 0 H HIS A 62 50.481 -7.729 18.958 1.00 1.00 H new ATOM 0 HA HIS A 62 52.448 -7.973 19.987 1.00 1.00 H new ATOM 0 HB2 HIS A 62 52.865 -5.748 18.925 1.00 1.00 H new ATOM 0 HB3 HIS A 62 52.224 -4.943 20.344 1.00 1.00 H new ATOM 0 HD2 HIS A 62 54.282 -4.259 22.055 1.00 1.00 H new ATOM 0 HE1 HIS A 62 56.960 -7.384 21.110 1.00 1.00 H new ATOM 0 HE2 HIS A 62 56.654 -5.291 22.557 1.00 1.00 H new ATOM 954 N HIS A 63 51.962 -8.384 22.388 1.00 1.00 N ATOM 955 CA HIS A 63 51.823 -8.604 23.823 1.00 1.00 C ATOM 956 C HIS A 63 52.212 -10.032 24.187 1.00 1.00 C ATOM 957 O HIS A 63 51.464 -10.735 24.866 1.00 1.00 O ATOM 958 CB HIS A 63 50.379 -8.339 24.254 1.00 1.00 C ATOM 959 CG HIS A 63 49.438 -9.003 23.288 1.00 1.00 C ATOM 960 ND1 HIS A 63 49.452 -10.371 23.064 1.00 1.00 N ATOM 961 CD2 HIS A 63 48.449 -8.502 22.478 1.00 1.00 C ATOM 962 CE1 HIS A 63 48.499 -10.644 22.154 1.00 1.00 C ATOM 963 NE2 HIS A 63 47.857 -9.539 21.763 1.00 1.00 N ATOM 0 H HIS A 63 52.231 -9.211 21.855 1.00 1.00 H new ATOM 0 HA HIS A 63 52.489 -7.916 24.343 1.00 1.00 H new ATOM 0 HB2 HIS A 63 50.213 -8.721 25.261 1.00 1.00 H new ATOM 0 HB3 HIS A 63 50.188 -7.266 24.285 1.00 1.00 H new ATOM 0 HD1 HIS A 63 50.072 -11.048 23.508 1.00 1.00 H new ATOM 0 HD2 HIS A 63 48.172 -7.461 22.406 1.00 1.00 H new ATOM 0 HE1 HIS A 63 48.280 -11.635 21.785 1.00 1.00 H new ATOM 971 N HIS A 64 53.386 -10.456 23.730 1.00 1.00 N ATOM 972 CA HIS A 64 53.864 -11.804 24.014 1.00 1.00 C ATOM 973 C HIS A 64 53.625 -12.159 25.478 1.00 1.00 C ATOM 974 O HIS A 64 53.141 -13.251 25.731 1.00 1.00 O ATOM 975 CB HIS A 64 55.358 -11.905 23.699 1.00 1.00 C ATOM 976 CG HIS A 64 55.678 -13.296 23.227 1.00 1.00 C ATOM 977 ND1 HIS A 64 56.583 -14.112 23.887 1.00 1.00 N ATOM 978 CD2 HIS A 64 55.221 -14.031 22.160 1.00 1.00 C ATOM 979 CE1 HIS A 64 56.641 -15.278 23.219 1.00 1.00 C ATOM 980 NE2 HIS A 64 55.831 -15.282 22.158 1.00 1.00 N ATOM 981 OXT HIS A 64 53.929 -11.337 26.325 1.00 1.00 O ATOM 0 H HIS A 64 54.020 -9.890 23.165 1.00 1.00 H new ATOM 0 HA HIS A 64 53.313 -12.505 23.387 1.00 1.00 H new ATOM 0 HB2 HIS A 64 55.629 -11.178 22.933 1.00 1.00 H new ATOM 0 HB3 HIS A 64 55.945 -11.667 24.586 1.00 1.00 H new ATOM 0 HD2 HIS A 64 54.498 -13.690 21.433 1.00 1.00 H new ATOM 0 HE1 HIS A 64 57.267 -16.110 23.506 1.00 1.00 H new ATOM 0 HE2 HIS A 64 55.689 -16.039 21.489 1.00 1.00 H new TER 989 HIS A 64