USER MOD reduce.3.24.130724 H: found=0, std=0, add=478, rem=0, adj=23 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 56 LYS NZ :NH3+ -175:sc= -1.54 (180deg=0) USER MOD Set 1.2: A 57 LYS NZ :NH3+ 154:sc= -2.32 (180deg=-1.81!) USER MOD Set 2.1: A 26 SER OG : rot 180:sc= -0.243 USER MOD Set 2.2: A 27 SER OG : rot 180:sc= 0 USER MOD Set 3.1: A 15 ASN :FLIP amide:sc= -0.0107 X(o=0.0042,f=0.46) USER MOD Set 3.2: A 16 GLN :FLIP amide:sc= 0.474 F(o=-5.7!,f=0.46) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -103:sc= 0.0794 (180deg=-0.133) USER MOD Single : A 9 ASN : amide:sc= 0 X(o=0,f=-0.0085) 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 17 SER OG : rot 180:sc= -0.379 USER MOD Single : A 19 CYS SG : rot 180:sc= -0.449 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot -53:sc= -0.751! USER MOD Single : A 25 LYS NZ :NH3+ -158:sc= -0.0427 (180deg=-0.32) USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 MET CE :methyl -167:sc= -0.0622 (180deg=-0.225) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot -63:sc= 1.03 USER MOD Single : A 46 ASN :FLIP amide:sc= -0.122 F(o=-2!,f=-0.12) USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 59 HIS : no HE2:sc= -1.92! C(o=-1.9!,f=-4.4!) USER MOD Single : A 60 HIS : no HD1:sc= -1.8 K(o=-1.8,f=-2.4!) USER MOD Single : A 61 HIS :FLIP no HD1:sc= -1.42 F(o=-2.7!,f=-1.4) USER MOD Single : A 62 HIS :FLIP no HD1:sc= -0.486 F(o=-1.1,f=-0.49) USER MOD Single : A 63 HIS : no HD1:sc= -0.215 X(o=-0.22,f=0) USER MOD Single : A 64 HIS : no HD1:sc= -0.193 X(o=-0.19,f=-0.004) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 42.936 -42.471 -12.297 1.00 1.00 N ATOM 2 CA MET A 1 43.270 -41.243 -11.523 1.00 1.00 C ATOM 3 C MET A 1 42.900 -41.451 -10.059 1.00 1.00 C ATOM 4 O MET A 1 42.019 -42.249 -9.739 1.00 1.00 O ATOM 5 CB MET A 1 42.492 -40.055 -12.095 1.00 1.00 C ATOM 6 CG MET A 1 43.162 -39.579 -13.385 1.00 1.00 C ATOM 7 SD MET A 1 41.999 -38.563 -14.329 1.00 1.00 S ATOM 8 CE MET A 1 42.497 -36.961 -13.654 1.00 1.00 C ATOM 0 H1 MET A 1 43.806 -43.007 -12.490 1.00 1.00 H new ATOM 0 H2 MET A 1 42.281 -43.061 -11.746 1.00 1.00 H new ATOM 0 H3 MET A 1 42.488 -42.203 -13.196 1.00 1.00 H new ATOM 0 HA MET A 1 44.338 -41.040 -11.597 1.00 1.00 H new ATOM 0 HB2 MET A 1 41.460 -40.344 -12.294 1.00 1.00 H new ATOM 0 HB3 MET A 1 42.461 -39.243 -11.368 1.00 1.00 H new ATOM 0 HG2 MET A 1 44.058 -39.003 -13.151 1.00 1.00 H new ATOM 0 HG3 MET A 1 43.480 -40.435 -13.980 1.00 1.00 H new ATOM 0 HE1 MET A 1 41.896 -36.173 -14.107 1.00 1.00 H new ATOM 0 HE2 MET A 1 42.346 -36.958 -12.575 1.00 1.00 H new ATOM 0 HE3 MET A 1 43.550 -36.785 -13.873 1.00 1.00 H new ATOM 20 N GLU A 2 43.578 -40.728 -9.174 1.00 1.00 N ATOM 21 CA GLU A 2 43.311 -40.842 -7.744 1.00 1.00 C ATOM 22 C GLU A 2 42.151 -39.939 -7.342 1.00 1.00 C ATOM 23 O GLU A 2 41.072 -39.997 -7.932 1.00 1.00 O ATOM 24 CB GLU A 2 44.560 -40.459 -6.947 1.00 1.00 C ATOM 25 CG GLU A 2 45.775 -41.189 -7.520 1.00 1.00 C ATOM 26 CD GLU A 2 46.711 -41.608 -6.391 1.00 1.00 C ATOM 27 OE1 GLU A 2 47.232 -40.731 -5.723 1.00 1.00 O ATOM 28 OE2 GLU A 2 46.894 -42.802 -6.212 1.00 1.00 O ATOM 0 H GLU A 2 44.311 -40.062 -9.418 1.00 1.00 H new ATOM 0 HA GLU A 2 43.044 -41.876 -7.525 1.00 1.00 H new ATOM 0 HB2 GLU A 2 44.716 -39.381 -6.991 1.00 1.00 H new ATOM 0 HB3 GLU A 2 44.428 -40.719 -5.897 1.00 1.00 H new ATOM 0 HG2 GLU A 2 45.452 -42.066 -8.080 1.00 1.00 H new ATOM 0 HG3 GLU A 2 46.303 -40.541 -8.220 1.00 1.00 H new ATOM 35 N GLU A 3 42.380 -39.104 -6.334 1.00 1.00 N ATOM 36 CA GLU A 3 41.345 -38.191 -5.860 1.00 1.00 C ATOM 37 C GLU A 3 41.959 -36.863 -5.428 1.00 1.00 C ATOM 38 O GLU A 3 42.077 -35.934 -6.226 1.00 1.00 O ATOM 39 CB GLU A 3 40.596 -38.816 -4.683 1.00 1.00 C ATOM 40 CG GLU A 3 39.656 -39.909 -5.196 1.00 1.00 C ATOM 41 CD GLU A 3 38.896 -40.534 -4.032 1.00 1.00 C ATOM 42 OE1 GLU A 3 39.539 -41.114 -3.174 1.00 1.00 O ATOM 43 OE2 GLU A 3 37.681 -40.421 -4.015 1.00 1.00 O ATOM 0 H GLU A 3 43.266 -39.040 -5.832 1.00 1.00 H new ATOM 0 HA GLU A 3 40.647 -38.007 -6.677 1.00 1.00 H new ATOM 0 HB2 GLU A 3 41.305 -39.237 -3.970 1.00 1.00 H new ATOM 0 HB3 GLU A 3 40.027 -38.052 -4.154 1.00 1.00 H new ATOM 0 HG2 GLU A 3 38.953 -39.487 -5.915 1.00 1.00 H new ATOM 0 HG3 GLU A 3 40.228 -40.675 -5.720 1.00 1.00 H new ATOM 50 N GLY A 4 42.348 -36.782 -4.160 1.00 1.00 N ATOM 51 CA GLY A 4 42.949 -35.561 -3.633 1.00 1.00 C ATOM 52 C GLY A 4 41.884 -34.642 -3.043 1.00 1.00 C ATOM 53 O GLY A 4 41.442 -33.694 -3.691 1.00 1.00 O ATOM 0 H GLY A 4 42.259 -37.540 -3.483 1.00 1.00 H new ATOM 0 HA2 GLY A 4 43.683 -35.813 -2.867 1.00 1.00 H new ATOM 0 HA3 GLY A 4 43.484 -35.041 -4.428 1.00 1.00 H new ATOM 57 N GLY A 5 41.479 -34.929 -1.810 1.00 1.00 N ATOM 58 CA GLY A 5 40.466 -34.120 -1.142 1.00 1.00 C ATOM 59 C GLY A 5 41.111 -33.107 -0.202 1.00 1.00 C ATOM 60 O GLY A 5 41.974 -33.455 0.604 1.00 1.00 O ATOM 0 H GLY A 5 41.833 -35.709 -1.257 1.00 1.00 H new ATOM 0 HA2 GLY A 5 39.862 -33.599 -1.885 1.00 1.00 H new ATOM 0 HA3 GLY A 5 39.792 -34.766 -0.580 1.00 1.00 H new ATOM 64 N ASP A 6 40.686 -31.853 -0.311 1.00 1.00 N ATOM 65 CA ASP A 6 41.230 -30.797 0.535 1.00 1.00 C ATOM 66 C ASP A 6 40.473 -29.490 0.315 1.00 1.00 C ATOM 67 O ASP A 6 40.244 -28.728 1.254 1.00 1.00 O ATOM 68 CB ASP A 6 42.712 -30.587 0.223 1.00 1.00 C ATOM 69 CG ASP A 6 42.912 -30.435 -1.281 1.00 1.00 C ATOM 70 OD1 ASP A 6 42.323 -31.208 -2.019 1.00 1.00 O ATOM 71 OD2 ASP A 6 43.649 -29.546 -1.673 1.00 1.00 O ATOM 0 H ASP A 6 39.972 -31.544 -0.971 1.00 1.00 H new ATOM 0 HA ASP A 6 41.118 -31.099 1.576 1.00 1.00 H new ATOM 0 HB2 ASP A 6 43.078 -29.699 0.738 1.00 1.00 H new ATOM 0 HB3 ASP A 6 43.293 -31.432 0.592 1.00 1.00 H new ATOM 76 N PHE A 7 40.087 -29.239 -0.932 1.00 1.00 N ATOM 77 CA PHE A 7 39.356 -28.021 -1.263 1.00 1.00 C ATOM 78 C PHE A 7 40.198 -26.789 -0.950 1.00 1.00 C ATOM 79 O PHE A 7 39.756 -25.889 -0.235 1.00 1.00 O ATOM 80 CB PHE A 7 38.049 -27.964 -0.471 1.00 1.00 C ATOM 81 CG PHE A 7 37.455 -29.350 -0.379 1.00 1.00 C ATOM 82 CD1 PHE A 7 36.788 -29.900 -1.479 1.00 1.00 C ATOM 83 CD2 PHE A 7 37.572 -30.083 0.808 1.00 1.00 C ATOM 84 CE1 PHE A 7 36.238 -31.185 -1.393 1.00 1.00 C ATOM 85 CE2 PHE A 7 37.021 -31.367 0.894 1.00 1.00 C ATOM 86 CZ PHE A 7 36.353 -31.918 -0.207 1.00 1.00 C ATOM 0 H PHE A 7 40.266 -29.857 -1.724 1.00 1.00 H new ATOM 0 HA PHE A 7 39.133 -28.032 -2.330 1.00 1.00 H new ATOM 0 HB2 PHE A 7 38.234 -27.569 0.528 1.00 1.00 H new ATOM 0 HB3 PHE A 7 37.346 -27.287 -0.957 1.00 1.00 H new ATOM 0 HD1 PHE A 7 36.697 -29.334 -2.394 1.00 1.00 H new ATOM 0 HD2 PHE A 7 38.087 -29.658 1.657 1.00 1.00 H new ATOM 0 HE1 PHE A 7 35.725 -31.610 -2.243 1.00 1.00 H new ATOM 0 HE2 PHE A 7 37.111 -31.933 1.809 1.00 1.00 H new ATOM 0 HZ PHE A 7 35.927 -32.908 -0.140 1.00 1.00 H new ATOM 96 N ASP A 8 41.412 -26.754 -1.488 1.00 1.00 N ATOM 97 CA ASP A 8 42.308 -25.627 -1.259 1.00 1.00 C ATOM 98 C ASP A 8 43.232 -25.425 -2.454 1.00 1.00 C ATOM 99 O ASP A 8 44.455 -25.395 -2.307 1.00 1.00 O ATOM 100 CB ASP A 8 43.142 -25.871 0.000 1.00 1.00 C ATOM 101 CG ASP A 8 42.250 -25.827 1.236 1.00 1.00 C ATOM 102 OD1 ASP A 8 41.695 -24.774 1.503 1.00 1.00 O ATOM 103 OD2 ASP A 8 42.134 -26.847 1.894 1.00 1.00 O ATOM 0 H ASP A 8 41.797 -27.488 -2.082 1.00 1.00 H new ATOM 0 HA ASP A 8 41.705 -24.729 -1.126 1.00 1.00 H new ATOM 0 HB2 ASP A 8 43.639 -26.839 -0.065 1.00 1.00 H new ATOM 0 HB3 ASP A 8 43.924 -25.116 0.079 1.00 1.00 H new ATOM 108 N ASN A 9 42.642 -25.287 -3.636 1.00 1.00 N ATOM 109 CA ASN A 9 43.424 -25.088 -4.851 1.00 1.00 C ATOM 110 C ASN A 9 42.588 -24.384 -5.917 1.00 1.00 C ATOM 111 O ASN A 9 41.582 -24.919 -6.384 1.00 1.00 O ATOM 112 CB ASN A 9 43.908 -26.436 -5.388 1.00 1.00 C ATOM 113 CG ASN A 9 45.414 -26.567 -5.186 1.00 1.00 C ATOM 114 OD1 ASN A 9 46.188 -25.824 -5.787 1.00 1.00 O ATOM 115 ND2 ASN A 9 45.876 -27.474 -4.369 1.00 1.00 N ATOM 0 H ASN A 9 41.632 -25.309 -3.779 1.00 1.00 H new ATOM 0 HA ASN A 9 44.284 -24.464 -4.609 1.00 1.00 H new ATOM 0 HB2 ASN A 9 43.392 -27.248 -4.875 1.00 1.00 H new ATOM 0 HB3 ASN A 9 43.666 -26.523 -6.447 1.00 1.00 H new ATOM 0 HD21 ASN A 9 46.882 -27.568 -4.227 1.00 1.00 H new ATOM 0 HD22 ASN A 9 45.231 -28.089 -3.872 1.00 1.00 H new ATOM 122 N TYR A 10 43.012 -23.184 -6.296 1.00 1.00 N ATOM 123 CA TYR A 10 42.296 -22.416 -7.307 1.00 1.00 C ATOM 124 C TYR A 10 40.793 -22.456 -7.046 1.00 1.00 C ATOM 125 O TYR A 10 39.990 -22.191 -7.941 1.00 1.00 O ATOM 126 CB TYR A 10 42.589 -22.983 -8.698 1.00 1.00 C ATOM 127 CG TYR A 10 42.451 -21.887 -9.728 1.00 1.00 C ATOM 128 CD1 TYR A 10 43.496 -20.978 -9.926 1.00 1.00 C ATOM 129 CD2 TYR A 10 41.277 -21.781 -10.484 1.00 1.00 C ATOM 130 CE1 TYR A 10 43.368 -19.962 -10.881 1.00 1.00 C ATOM 131 CE2 TYR A 10 41.150 -20.766 -11.440 1.00 1.00 C ATOM 132 CZ TYR A 10 42.194 -19.855 -11.638 1.00 1.00 C ATOM 133 OH TYR A 10 42.068 -18.855 -12.579 1.00 1.00 O ATOM 0 H TYR A 10 43.842 -22.724 -5.921 1.00 1.00 H new ATOM 0 HA TYR A 10 42.635 -21.381 -7.257 1.00 1.00 H new ATOM 0 HB2 TYR A 10 43.596 -23.400 -8.728 1.00 1.00 H new ATOM 0 HB3 TYR A 10 41.900 -23.797 -8.923 1.00 1.00 H new ATOM 0 HD1 TYR A 10 44.401 -21.060 -9.342 1.00 1.00 H new ATOM 0 HD2 TYR A 10 40.470 -22.482 -10.330 1.00 1.00 H new ATOM 0 HE1 TYR A 10 44.175 -19.260 -11.034 1.00 1.00 H new ATOM 0 HE2 TYR A 10 40.246 -20.686 -12.025 1.00 1.00 H new ATOM 0 HH TYR A 10 41.193 -18.924 -13.015 1.00 1.00 H new ATOM 143 N TYR A 11 40.421 -22.788 -5.814 1.00 1.00 N ATOM 144 CA TYR A 11 39.012 -22.860 -5.446 1.00 1.00 C ATOM 145 C TYR A 11 38.578 -21.581 -4.735 1.00 1.00 C ATOM 146 O TYR A 11 38.656 -21.485 -3.510 1.00 1.00 O ATOM 147 CB TYR A 11 38.770 -24.062 -4.532 1.00 1.00 C ATOM 148 CG TYR A 11 38.550 -25.297 -5.372 1.00 1.00 C ATOM 149 CD1 TYR A 11 37.383 -25.424 -6.135 1.00 1.00 C ATOM 150 CD2 TYR A 11 39.511 -26.315 -5.389 1.00 1.00 C ATOM 151 CE1 TYR A 11 37.177 -26.569 -6.914 1.00 1.00 C ATOM 152 CE2 TYR A 11 39.305 -27.459 -6.168 1.00 1.00 C ATOM 153 CZ TYR A 11 38.138 -27.586 -6.931 1.00 1.00 C ATOM 154 OH TYR A 11 37.936 -28.715 -7.699 1.00 1.00 O ATOM 0 H TYR A 11 41.070 -23.010 -5.059 1.00 1.00 H new ATOM 0 HA TYR A 11 38.424 -22.974 -6.357 1.00 1.00 H new ATOM 0 HB2 TYR A 11 39.624 -24.207 -3.870 1.00 1.00 H new ATOM 0 HB3 TYR A 11 37.902 -23.881 -3.898 1.00 1.00 H new ATOM 0 HD1 TYR A 11 36.642 -24.639 -6.123 1.00 1.00 H new ATOM 0 HD2 TYR A 11 40.411 -26.217 -4.801 1.00 1.00 H new ATOM 0 HE1 TYR A 11 36.276 -26.667 -7.502 1.00 1.00 H new ATOM 0 HE2 TYR A 11 40.046 -28.244 -6.181 1.00 1.00 H new ATOM 0 HH TYR A 11 38.700 -29.321 -7.598 1.00 1.00 H new ATOM 164 N GLY A 12 38.121 -20.604 -5.510 1.00 1.00 N ATOM 165 CA GLY A 12 37.678 -19.336 -4.943 1.00 1.00 C ATOM 166 C GLY A 12 37.994 -18.179 -5.883 1.00 1.00 C ATOM 167 O GLY A 12 37.100 -17.441 -6.297 1.00 1.00 O ATOM 0 H GLY A 12 38.048 -20.664 -6.526 1.00 1.00 H new ATOM 0 HA2 GLY A 12 36.605 -19.373 -4.753 1.00 1.00 H new ATOM 0 HA3 GLY A 12 38.166 -19.173 -3.982 1.00 1.00 H new ATOM 171 N ALA A 13 39.270 -18.025 -6.218 1.00 1.00 N ATOM 172 CA ALA A 13 39.693 -16.953 -7.111 1.00 1.00 C ATOM 173 C ALA A 13 41.212 -16.930 -7.241 1.00 1.00 C ATOM 174 O ALA A 13 41.755 -17.133 -8.326 1.00 1.00 O ATOM 175 CB ALA A 13 39.205 -15.605 -6.577 1.00 1.00 C ATOM 0 H ALA A 13 40.026 -18.625 -5.887 1.00 1.00 H new ATOM 0 HA ALA A 13 39.259 -17.134 -8.094 1.00 1.00 H new ATOM 0 HB1 ALA A 13 39.525 -14.810 -7.250 1.00 1.00 H new ATOM 0 HB2 ALA A 13 38.117 -15.611 -6.514 1.00 1.00 H new ATOM 0 HB3 ALA A 13 39.625 -15.433 -5.586 1.00 1.00 H new ATOM 181 N ASP A 14 41.893 -16.683 -6.126 1.00 1.00 N ATOM 182 CA ASP A 14 43.351 -16.637 -6.127 1.00 1.00 C ATOM 183 C ASP A 14 43.858 -15.786 -7.286 1.00 1.00 C ATOM 184 O ASP A 14 45.030 -15.860 -7.656 1.00 1.00 O ATOM 185 CB ASP A 14 43.918 -18.052 -6.244 1.00 1.00 C ATOM 186 CG ASP A 14 43.918 -18.495 -7.703 1.00 1.00 C ATOM 187 OD1 ASP A 14 44.859 -18.162 -8.403 1.00 1.00 O ATOM 188 OD2 ASP A 14 42.975 -19.162 -8.098 1.00 1.00 O ATOM 0 H ASP A 14 41.463 -16.513 -5.217 1.00 1.00 H new ATOM 0 HA ASP A 14 43.683 -16.190 -5.190 1.00 1.00 H new ATOM 0 HB2 ASP A 14 44.933 -18.080 -5.847 1.00 1.00 H new ATOM 0 HB3 ASP A 14 43.323 -18.742 -5.646 1.00 1.00 H new ATOM 193 N ASN A 15 42.970 -14.977 -7.854 1.00 1.00 N ATOM 194 CA ASN A 15 43.340 -14.116 -8.971 1.00 1.00 C ATOM 195 C ASN A 15 44.076 -12.877 -8.471 1.00 1.00 C ATOM 196 O ASN A 15 44.745 -12.188 -9.241 1.00 1.00 O ATOM 197 CB ASN A 15 42.087 -13.692 -9.742 1.00 1.00 C ATOM 198 CG ASN A 15 41.886 -12.187 -9.619 1.00 1.00 C ATOM 199 OD1 ASN A 15 42.150 -11.417 -10.640 1.00 1.00 O flip ATOM 200 ND2 ASN A 15 41.476 -11.697 -8.567 1.00 1.00 N flip ATOM 0 H ASN A 15 41.996 -14.900 -7.562 1.00 1.00 H new ATOM 0 HA ASN A 15 44.001 -14.675 -9.633 1.00 1.00 H new ATOM 0 HB2 ASN A 15 42.184 -13.970 -10.791 1.00 1.00 H new ATOM 0 HB3 ASN A 15 41.215 -14.217 -9.352 1.00 1.00 H new ATOM 0 HD21 ASN A 15 41.270 -12.299 -7.770 1.00 1.00 H new ATOM 0 HD22 ASN A 15 41.342 -10.689 -8.492 1.00 1.00 H new ATOM 207 N GLN A 16 43.947 -12.599 -7.178 1.00 1.00 N ATOM 208 CA GLN A 16 44.604 -11.440 -6.586 1.00 1.00 C ATOM 209 C GLN A 16 46.058 -11.760 -6.255 1.00 1.00 C ATOM 210 O GLN A 16 46.482 -11.645 -5.105 1.00 1.00 O ATOM 211 CB GLN A 16 43.870 -11.016 -5.313 1.00 1.00 C ATOM 212 CG GLN A 16 43.526 -12.256 -4.486 1.00 1.00 C ATOM 213 CD GLN A 16 42.049 -12.599 -4.649 1.00 1.00 C ATOM 214 OE1 GLN A 16 41.571 -12.834 -5.840 1.00 1.00 O flip ATOM 215 NE2 GLN A 16 41.310 -12.653 -3.665 1.00 1.00 N flip ATOM 0 H GLN A 16 43.397 -13.156 -6.524 1.00 1.00 H new ATOM 0 HA GLN A 16 44.578 -10.624 -7.308 1.00 1.00 H new ATOM 0 HB2 GLN A 16 44.493 -10.338 -4.730 1.00 1.00 H new ATOM 0 HB3 GLN A 16 42.960 -10.472 -5.569 1.00 1.00 H new ATOM 0 HG2 GLN A 16 44.141 -13.098 -4.805 1.00 1.00 H new ATOM 0 HG3 GLN A 16 43.752 -12.076 -3.435 1.00 1.00 H new ATOM 0 HE21 GLN A 16 41.685 -12.469 -2.735 1.00 1.00 H new ATOM 0 HE22 GLN A 16 40.323 -12.882 -3.781 1.00 1.00 H new ATOM 224 N SER A 17 46.817 -12.162 -7.270 1.00 1.00 N ATOM 225 CA SER A 17 48.222 -12.496 -7.074 1.00 1.00 C ATOM 226 C SER A 17 49.028 -12.185 -8.332 1.00 1.00 C ATOM 227 O SER A 17 50.091 -11.569 -8.264 1.00 1.00 O ATOM 228 CB SER A 17 48.364 -13.979 -6.730 1.00 1.00 C ATOM 229 OG SER A 17 48.293 -14.747 -7.924 1.00 1.00 O ATOM 0 H SER A 17 46.485 -12.264 -8.229 1.00 1.00 H new ATOM 0 HA SER A 17 48.607 -11.894 -6.251 1.00 1.00 H new ATOM 0 HB2 SER A 17 49.313 -14.158 -6.225 1.00 1.00 H new ATOM 0 HB3 SER A 17 47.575 -14.282 -6.042 1.00 1.00 H new ATOM 0 HG SER A 17 48.385 -15.698 -7.707 1.00 1.00 H new ATOM 235 N GLU A 18 48.512 -12.613 -9.479 1.00 1.00 N ATOM 236 CA GLU A 18 49.192 -12.375 -10.747 1.00 1.00 C ATOM 237 C GLU A 18 50.690 -12.632 -10.610 1.00 1.00 C ATOM 238 O GLU A 18 51.121 -13.392 -9.742 1.00 1.00 O ATOM 239 CB GLU A 18 48.960 -10.932 -11.201 1.00 1.00 C ATOM 240 CG GLU A 18 48.789 -10.896 -12.720 1.00 1.00 C ATOM 241 CD GLU A 18 48.844 -9.455 -13.217 1.00 1.00 C ATOM 242 OE1 GLU A 18 49.175 -8.589 -12.424 1.00 1.00 O ATOM 243 OE2 GLU A 18 48.555 -9.239 -14.383 1.00 1.00 O ATOM 0 H GLU A 18 47.632 -13.123 -9.557 1.00 1.00 H new ATOM 0 HA GLU A 18 48.784 -13.060 -11.490 1.00 1.00 H new ATOM 0 HB2 GLU A 18 48.073 -10.525 -10.715 1.00 1.00 H new ATOM 0 HB3 GLU A 18 49.802 -10.306 -10.904 1.00 1.00 H new ATOM 0 HG2 GLU A 18 49.573 -11.484 -13.197 1.00 1.00 H new ATOM 0 HG3 GLU A 18 47.837 -11.349 -12.998 1.00 1.00 H new ATOM 250 N CYS A 19 51.476 -11.995 -11.470 1.00 1.00 N ATOM 251 CA CYS A 19 52.924 -12.162 -11.435 1.00 1.00 C ATOM 252 C CYS A 19 53.319 -13.532 -11.978 1.00 1.00 C ATOM 253 O CYS A 19 54.301 -14.126 -11.535 1.00 1.00 O ATOM 254 CB CYS A 19 53.432 -12.014 -9.999 1.00 1.00 C ATOM 255 SG CYS A 19 55.005 -11.117 -10.005 1.00 1.00 S ATOM 0 H CYS A 19 51.138 -11.362 -12.195 1.00 1.00 H new ATOM 0 HA CYS A 19 53.375 -11.392 -12.061 1.00 1.00 H new ATOM 0 HB2 CYS A 19 52.698 -11.479 -9.396 1.00 1.00 H new ATOM 0 HB3 CYS A 19 53.563 -12.996 -9.545 1.00 1.00 H new ATOM 0 HG CYS A 19 55.436 -10.989 -8.785 1.00 1.00 H new ATOM 261 N GLU A 20 52.546 -14.027 -12.939 1.00 1.00 N ATOM 262 CA GLU A 20 52.824 -15.328 -13.535 1.00 1.00 C ATOM 263 C GLU A 20 54.284 -15.417 -13.968 1.00 1.00 C ATOM 264 O GLU A 20 54.778 -16.494 -14.303 1.00 1.00 O ATOM 265 CB GLU A 20 51.915 -15.554 -14.745 1.00 1.00 C ATOM 266 CG GLU A 20 50.629 -16.248 -14.294 1.00 1.00 C ATOM 267 CD GLU A 20 49.631 -16.296 -15.446 1.00 1.00 C ATOM 268 OE1 GLU A 20 49.391 -15.257 -16.040 1.00 1.00 O ATOM 269 OE2 GLU A 20 49.121 -17.370 -15.719 1.00 1.00 O ATOM 0 H GLU A 20 51.728 -13.551 -13.319 1.00 1.00 H new ATOM 0 HA GLU A 20 52.631 -16.098 -12.788 1.00 1.00 H new ATOM 0 HB2 GLU A 20 51.680 -14.601 -15.219 1.00 1.00 H new ATOM 0 HB3 GLU A 20 52.428 -16.163 -15.490 1.00 1.00 H new ATOM 0 HG2 GLU A 20 50.852 -17.259 -13.953 1.00 1.00 H new ATOM 0 HG3 GLU A 20 50.195 -15.714 -13.448 1.00 1.00 H new ATOM 276 N TYR A 21 54.968 -14.278 -13.962 1.00 1.00 N ATOM 277 CA TYR A 21 56.371 -14.239 -14.358 1.00 1.00 C ATOM 278 C TYR A 21 57.154 -15.352 -13.668 1.00 1.00 C ATOM 279 O TYR A 21 57.412 -16.401 -14.258 1.00 1.00 O ATOM 280 CB TYR A 21 56.980 -12.884 -13.992 1.00 1.00 C ATOM 281 CG TYR A 21 56.920 -11.966 -15.190 1.00 1.00 C ATOM 282 CD1 TYR A 21 55.708 -11.372 -15.557 1.00 1.00 C ATOM 283 CD2 TYR A 21 58.079 -11.709 -15.932 1.00 1.00 C ATOM 284 CE1 TYR A 21 55.653 -10.520 -16.667 1.00 1.00 C ATOM 285 CE2 TYR A 21 58.024 -10.858 -17.043 1.00 1.00 C ATOM 286 CZ TYR A 21 56.812 -10.264 -17.410 1.00 1.00 C ATOM 287 OH TYR A 21 56.758 -9.425 -18.504 1.00 1.00 O ATOM 0 H TYR A 21 54.578 -13.376 -13.690 1.00 1.00 H new ATOM 0 HA TYR A 21 56.428 -14.384 -15.437 1.00 1.00 H new ATOM 0 HB2 TYR A 21 56.438 -12.444 -13.155 1.00 1.00 H new ATOM 0 HB3 TYR A 21 58.013 -13.013 -13.670 1.00 1.00 H new ATOM 0 HD1 TYR A 21 54.814 -11.571 -14.984 1.00 1.00 H new ATOM 0 HD2 TYR A 21 59.015 -12.167 -15.648 1.00 1.00 H new ATOM 0 HE1 TYR A 21 54.717 -10.061 -16.950 1.00 1.00 H new ATOM 0 HE2 TYR A 21 58.918 -10.660 -17.616 1.00 1.00 H new ATOM 0 HH TYR A 21 57.649 -9.354 -18.906 1.00 1.00 H new ATOM 297 N THR A 22 57.527 -15.117 -12.415 1.00 1.00 N ATOM 298 CA THR A 22 58.281 -16.107 -11.653 1.00 1.00 C ATOM 299 C THR A 22 58.278 -15.757 -10.169 1.00 1.00 C ATOM 300 O THR A 22 59.226 -16.066 -9.447 1.00 1.00 O ATOM 301 CB THR A 22 59.722 -16.173 -12.162 1.00 1.00 C ATOM 302 OG1 THR A 22 59.764 -15.734 -13.513 1.00 1.00 O ATOM 303 CG2 THR A 22 60.231 -17.612 -12.075 1.00 1.00 C ATOM 0 H THR A 22 57.322 -14.256 -11.908 1.00 1.00 H new ATOM 0 HA THR A 22 57.805 -17.079 -11.786 1.00 1.00 H new ATOM 0 HB THR A 22 60.354 -15.530 -11.550 1.00 1.00 H new ATOM 0 HG1 THR A 22 59.111 -16.239 -14.041 1.00 1.00 H new ATOM 0 HG21 THR A 22 61.258 -17.657 -12.438 1.00 1.00 H new ATOM 0 HG22 THR A 22 60.197 -17.948 -11.039 1.00 1.00 H new ATOM 0 HG23 THR A 22 59.601 -18.258 -12.686 1.00 1.00 H new ATOM 311 N ASP A 23 57.209 -15.108 -9.721 1.00 1.00 N ATOM 312 CA ASP A 23 57.094 -14.720 -8.319 1.00 1.00 C ATOM 313 C ASP A 23 55.683 -14.982 -7.804 1.00 1.00 C ATOM 314 O ASP A 23 55.305 -14.511 -6.731 1.00 1.00 O ATOM 315 CB ASP A 23 57.429 -13.235 -8.160 1.00 1.00 C ATOM 316 CG ASP A 23 58.939 -13.052 -8.036 1.00 1.00 C ATOM 317 OD1 ASP A 23 59.635 -13.381 -8.982 1.00 1.00 O ATOM 318 OD2 ASP A 23 59.376 -12.587 -6.996 1.00 1.00 O ATOM 0 H ASP A 23 56.415 -14.841 -10.303 1.00 1.00 H new ATOM 0 HA ASP A 23 57.797 -15.316 -7.738 1.00 1.00 H new ATOM 0 HB2 ASP A 23 57.056 -12.675 -9.018 1.00 1.00 H new ATOM 0 HB3 ASP A 23 56.932 -12.834 -7.277 1.00 1.00 H new ATOM 323 N TRP A 24 54.907 -15.737 -8.577 1.00 1.00 N ATOM 324 CA TRP A 24 53.538 -16.056 -8.188 1.00 1.00 C ATOM 325 C TRP A 24 53.482 -17.412 -7.492 1.00 1.00 C ATOM 326 O TRP A 24 52.402 -17.913 -7.177 1.00 1.00 O ATOM 327 CB TRP A 24 52.637 -16.076 -9.424 1.00 1.00 C ATOM 328 CG TRP A 24 52.991 -17.249 -10.280 1.00 1.00 C ATOM 329 CD1 TRP A 24 54.107 -17.348 -11.039 1.00 1.00 C ATOM 330 CD2 TRP A 24 52.250 -18.488 -10.478 1.00 1.00 C ATOM 331 NE1 TRP A 24 54.098 -18.568 -11.690 1.00 1.00 N ATOM 332 CE2 TRP A 24 52.974 -19.307 -11.378 1.00 1.00 C ATOM 333 CE3 TRP A 24 51.033 -18.976 -9.971 1.00 1.00 C ATOM 334 CZ2 TRP A 24 52.507 -20.565 -11.758 1.00 1.00 C ATOM 335 CZ3 TRP A 24 50.560 -20.243 -10.352 1.00 1.00 C ATOM 336 CH2 TRP A 24 51.296 -21.035 -11.244 1.00 1.00 C ATOM 0 H TRP A 24 55.200 -16.136 -9.469 1.00 1.00 H new ATOM 0 HA TRP A 24 53.188 -15.291 -7.495 1.00 1.00 H new ATOM 0 HB2 TRP A 24 51.591 -16.134 -9.124 1.00 1.00 H new ATOM 0 HB3 TRP A 24 52.756 -15.151 -9.989 1.00 1.00 H new ATOM 0 HD1 TRP A 24 54.879 -16.597 -11.123 1.00 1.00 H new ATOM 0 HE1 TRP A 24 54.832 -18.884 -12.324 1.00 1.00 H new ATOM 0 HE3 TRP A 24 50.458 -18.373 -9.284 1.00 1.00 H new ATOM 0 HZ2 TRP A 24 53.078 -21.172 -12.445 1.00 1.00 H new ATOM 0 HZ3 TRP A 24 49.624 -20.609 -9.955 1.00 1.00 H new ATOM 0 HH2 TRP A 24 50.927 -22.008 -11.534 1.00 1.00 H new ATOM 347 N LYS A 25 54.650 -18.000 -7.257 1.00 1.00 N ATOM 348 CA LYS A 25 54.719 -19.299 -6.598 1.00 1.00 C ATOM 349 C LYS A 25 55.967 -19.391 -5.725 1.00 1.00 C ATOM 350 O LYS A 25 56.373 -20.480 -5.318 1.00 1.00 O ATOM 351 CB LYS A 25 54.738 -20.422 -7.641 1.00 1.00 C ATOM 352 CG LYS A 25 55.514 -19.968 -8.882 1.00 1.00 C ATOM 353 CD LYS A 25 56.928 -19.543 -8.478 1.00 1.00 C ATOM 354 CE LYS A 25 57.820 -19.495 -9.720 1.00 1.00 C ATOM 355 NZ LYS A 25 58.144 -20.885 -10.153 1.00 1.00 N ATOM 0 H LYS A 25 55.554 -17.602 -7.510 1.00 1.00 H new ATOM 0 HA LYS A 25 53.837 -19.409 -5.967 1.00 1.00 H new ATOM 0 HB2 LYS A 25 55.200 -21.314 -7.219 1.00 1.00 H new ATOM 0 HB3 LYS A 25 53.718 -20.691 -7.917 1.00 1.00 H new ATOM 0 HG2 LYS A 25 55.561 -20.778 -9.610 1.00 1.00 H new ATOM 0 HG3 LYS A 25 54.997 -19.137 -9.362 1.00 1.00 H new ATOM 0 HD2 LYS A 25 56.902 -18.565 -7.998 1.00 1.00 H new ATOM 0 HD3 LYS A 25 57.336 -20.245 -7.751 1.00 1.00 H new ATOM 0 HE2 LYS A 25 57.314 -18.961 -10.524 1.00 1.00 H new ATOM 0 HE3 LYS A 25 58.737 -18.948 -9.501 1.00 1.00 H new ATOM 0 HZ1 LYS A 25 59.010 -20.876 -10.729 1.00 1.00 H new ATOM 0 HZ2 LYS A 25 58.291 -21.484 -9.316 1.00 1.00 H new ATOM 0 HZ3 LYS A 25 57.357 -21.265 -10.717 1.00 1.00 H new ATOM 369 N SER A 26 56.571 -18.242 -5.442 1.00 1.00 N ATOM 370 CA SER A 26 57.773 -18.204 -4.617 1.00 1.00 C ATOM 371 C SER A 26 57.784 -16.953 -3.744 1.00 1.00 C ATOM 372 O SER A 26 57.139 -16.909 -2.696 1.00 1.00 O ATOM 373 CB SER A 26 59.017 -18.221 -5.504 1.00 1.00 C ATOM 374 OG SER A 26 60.169 -17.997 -4.702 1.00 1.00 O ATOM 0 H SER A 26 56.251 -17.330 -5.769 1.00 1.00 H new ATOM 0 HA SER A 26 57.776 -19.083 -3.973 1.00 1.00 H new ATOM 0 HB2 SER A 26 59.098 -19.179 -6.018 1.00 1.00 H new ATOM 0 HB3 SER A 26 58.940 -17.452 -6.273 1.00 1.00 H new ATOM 0 HG SER A 26 60.969 -18.009 -5.268 1.00 1.00 H new ATOM 380 N SER A 27 58.522 -15.939 -4.183 1.00 1.00 N ATOM 381 CA SER A 27 58.611 -14.691 -3.433 1.00 1.00 C ATOM 382 C SER A 27 57.312 -13.899 -3.556 1.00 1.00 C ATOM 383 O SER A 27 57.332 -12.688 -3.772 1.00 1.00 O ATOM 384 CB SER A 27 59.775 -13.850 -3.955 1.00 1.00 C ATOM 385 OG SER A 27 61.000 -14.417 -3.511 1.00 1.00 O ATOM 0 H SER A 27 59.063 -15.956 -5.047 1.00 1.00 H new ATOM 0 HA SER A 27 58.779 -14.931 -2.383 1.00 1.00 H new ATOM 0 HB2 SER A 27 59.752 -13.813 -5.044 1.00 1.00 H new ATOM 0 HB3 SER A 27 59.686 -12.824 -3.599 1.00 1.00 H new ATOM 0 HG SER A 27 61.749 -13.881 -3.846 1.00 1.00 H new ATOM 391 N GLY A 28 56.187 -14.592 -3.417 1.00 1.00 N ATOM 392 CA GLY A 28 54.885 -13.942 -3.516 1.00 1.00 C ATOM 393 C GLY A 28 53.762 -14.924 -3.197 1.00 1.00 C ATOM 394 O GLY A 28 52.705 -14.899 -3.829 1.00 1.00 O ATOM 0 H GLY A 28 56.150 -15.595 -3.237 1.00 1.00 H new ATOM 0 HA2 GLY A 28 54.842 -13.098 -2.828 1.00 1.00 H new ATOM 0 HA3 GLY A 28 54.749 -13.542 -4.521 1.00 1.00 H new ATOM 398 N ALA A 29 53.998 -15.786 -2.214 1.00 1.00 N ATOM 399 CA ALA A 29 52.997 -16.772 -1.821 1.00 1.00 C ATOM 400 C ALA A 29 52.928 -16.887 -0.301 1.00 1.00 C ATOM 401 O ALA A 29 52.088 -17.606 0.239 1.00 1.00 O ATOM 402 CB ALA A 29 53.341 -18.135 -2.422 1.00 1.00 C ATOM 0 H ALA A 29 54.865 -15.823 -1.679 1.00 1.00 H new ATOM 0 HA ALA A 29 52.027 -16.446 -2.195 1.00 1.00 H new ATOM 0 HB1 ALA A 29 52.588 -18.865 -2.123 1.00 1.00 H new ATOM 0 HB2 ALA A 29 53.361 -18.059 -3.509 1.00 1.00 H new ATOM 0 HB3 ALA A 29 54.319 -18.455 -2.063 1.00 1.00 H new ATOM 408 N LEU A 30 53.817 -16.174 0.383 1.00 1.00 N ATOM 409 CA LEU A 30 53.848 -16.204 1.841 1.00 1.00 C ATOM 410 C LEU A 30 54.063 -14.801 2.401 1.00 1.00 C ATOM 411 O LEU A 30 53.796 -14.543 3.574 1.00 1.00 O ATOM 412 CB LEU A 30 54.972 -17.125 2.320 1.00 1.00 C ATOM 413 CG LEU A 30 56.191 -16.957 1.413 1.00 1.00 C ATOM 414 CD1 LEU A 30 57.469 -17.077 2.246 1.00 1.00 C ATOM 415 CD2 LEU A 30 56.180 -18.046 0.339 1.00 1.00 C ATOM 0 H LEU A 30 54.521 -15.572 -0.045 1.00 1.00 H new ATOM 0 HA LEU A 30 52.891 -16.583 2.199 1.00 1.00 H new ATOM 0 HB2 LEU A 30 55.237 -16.888 3.350 1.00 1.00 H new ATOM 0 HB3 LEU A 30 54.637 -18.162 2.308 1.00 1.00 H new ATOM 0 HG LEU A 30 56.158 -15.976 0.939 1.00 1.00 H new ATOM 0 HD11 LEU A 30 58.338 -16.957 1.599 1.00 1.00 H new ATOM 0 HD12 LEU A 30 57.478 -16.302 3.012 1.00 1.00 H new ATOM 0 HD13 LEU A 30 57.503 -18.057 2.721 1.00 1.00 H new ATOM 0 HD21 LEU A 30 57.049 -17.927 -0.308 1.00 1.00 H new ATOM 0 HD22 LEU A 30 56.213 -19.026 0.814 1.00 1.00 H new ATOM 0 HD23 LEU A 30 55.270 -17.962 -0.255 1.00 1.00 H new ATOM 427 N ILE A 31 54.546 -13.899 1.553 1.00 1.00 N ATOM 428 CA ILE A 31 54.793 -12.525 1.974 1.00 1.00 C ATOM 429 C ILE A 31 53.502 -11.697 1.972 1.00 1.00 C ATOM 430 O ILE A 31 53.323 -10.831 2.827 1.00 1.00 O ATOM 431 CB ILE A 31 55.827 -11.863 1.057 1.00 1.00 C ATOM 432 CG1 ILE A 31 56.860 -12.903 0.598 1.00 1.00 C ATOM 433 CG2 ILE A 31 56.535 -10.738 1.815 1.00 1.00 C ATOM 434 CD1 ILE A 31 57.525 -13.567 1.812 1.00 1.00 C ATOM 0 H ILE A 31 54.773 -14.092 0.578 1.00 1.00 H new ATOM 0 HA ILE A 31 55.179 -12.559 2.993 1.00 1.00 H new ATOM 0 HB ILE A 31 55.321 -11.452 0.183 1.00 1.00 H new ATOM 0 HG12 ILE A 31 56.375 -13.660 -0.018 1.00 1.00 H new ATOM 0 HG13 ILE A 31 57.617 -12.424 -0.023 1.00 1.00 H new ATOM 0 HG21 ILE A 31 57.271 -10.267 1.163 1.00 1.00 H new ATOM 0 HG22 ILE A 31 55.803 -9.996 2.132 1.00 1.00 H new ATOM 0 HG23 ILE A 31 57.037 -11.149 2.691 1.00 1.00 H new ATOM 0 HD11 ILE A 31 58.254 -14.302 1.471 1.00 1.00 H new ATOM 0 HD12 ILE A 31 58.027 -12.808 2.412 1.00 1.00 H new ATOM 0 HD13 ILE A 31 56.766 -14.063 2.416 1.00 1.00 H new ATOM 446 N PRO A 32 52.605 -11.934 1.041 1.00 1.00 N ATOM 447 CA PRO A 32 51.329 -11.181 0.956 1.00 1.00 C ATOM 448 C PRO A 32 50.228 -11.814 1.804 1.00 1.00 C ATOM 449 O PRO A 32 49.069 -11.405 1.740 1.00 1.00 O ATOM 450 CB PRO A 32 50.985 -11.249 -0.531 1.00 1.00 C ATOM 451 CG PRO A 32 51.616 -12.511 -1.041 1.00 1.00 C ATOM 452 CD PRO A 32 52.694 -12.935 -0.034 1.00 1.00 C ATOM 0 HA PRO A 32 51.420 -10.163 1.336 1.00 1.00 H new ATOM 0 HB2 PRO A 32 49.906 -11.263 -0.682 1.00 1.00 H new ATOM 0 HB3 PRO A 32 51.370 -10.378 -1.061 1.00 1.00 H new ATOM 0 HG2 PRO A 32 50.867 -13.295 -1.152 1.00 1.00 H new ATOM 0 HG3 PRO A 32 52.055 -12.348 -2.025 1.00 1.00 H new ATOM 0 HD2 PRO A 32 52.511 -13.941 0.344 1.00 1.00 H new ATOM 0 HD3 PRO A 32 53.684 -12.941 -0.490 1.00 1.00 H new ATOM 460 N ALA A 33 50.600 -12.813 2.597 1.00 1.00 N ATOM 461 CA ALA A 33 49.637 -13.493 3.455 1.00 1.00 C ATOM 462 C ALA A 33 49.736 -12.980 4.887 1.00 1.00 C ATOM 463 O ALA A 33 49.005 -13.427 5.770 1.00 1.00 O ATOM 464 CB ALA A 33 49.893 -15.002 3.433 1.00 1.00 C ATOM 0 H ALA A 33 51.554 -13.168 2.664 1.00 1.00 H new ATOM 0 HA ALA A 33 48.635 -13.288 3.077 1.00 1.00 H new ATOM 0 HB1 ALA A 33 49.170 -15.503 4.076 1.00 1.00 H new ATOM 0 HB2 ALA A 33 49.791 -15.374 2.413 1.00 1.00 H new ATOM 0 HB3 ALA A 33 50.901 -15.205 3.794 1.00 1.00 H new ATOM 470 N ILE A 34 50.647 -12.037 5.109 1.00 1.00 N ATOM 471 CA ILE A 34 50.835 -11.468 6.439 1.00 1.00 C ATOM 472 C ILE A 34 51.012 -9.955 6.352 1.00 1.00 C ATOM 473 O ILE A 34 50.553 -9.216 7.224 1.00 1.00 O ATOM 474 CB ILE A 34 52.063 -12.090 7.106 1.00 1.00 C ATOM 475 CG1 ILE A 34 52.676 -13.137 6.170 1.00 1.00 C ATOM 476 CG2 ILE A 34 51.648 -12.759 8.419 1.00 1.00 C ATOM 477 CD1 ILE A 34 53.909 -13.756 6.831 1.00 1.00 C ATOM 0 H ILE A 34 51.262 -11.653 4.391 1.00 1.00 H new ATOM 0 HA ILE A 34 49.950 -11.686 7.036 1.00 1.00 H new ATOM 0 HB ILE A 34 52.798 -11.312 7.312 1.00 1.00 H new ATOM 0 HG12 ILE A 34 51.943 -13.912 5.945 1.00 1.00 H new ATOM 0 HG13 ILE A 34 52.952 -12.675 5.222 1.00 1.00 H new ATOM 0 HG21 ILE A 34 52.523 -13.202 8.894 1.00 1.00 H new ATOM 0 HG22 ILE A 34 51.212 -12.014 9.085 1.00 1.00 H new ATOM 0 HG23 ILE A 34 50.913 -13.538 8.214 1.00 1.00 H new ATOM 0 HD11 ILE A 34 54.344 -14.501 6.164 1.00 1.00 H new ATOM 0 HD12 ILE A 34 54.644 -12.976 7.033 1.00 1.00 H new ATOM 0 HD13 ILE A 34 53.619 -14.233 7.767 1.00 1.00 H new ATOM 489 N TYR A 35 51.680 -9.502 5.297 1.00 1.00 N ATOM 490 CA TYR A 35 51.911 -8.075 5.106 1.00 1.00 C ATOM 491 C TYR A 35 50.692 -7.414 4.470 1.00 1.00 C ATOM 492 O TYR A 35 50.819 -6.439 3.730 1.00 1.00 O ATOM 493 CB TYR A 35 53.136 -7.859 4.216 1.00 1.00 C ATOM 494 CG TYR A 35 54.392 -8.107 5.015 1.00 1.00 C ATOM 495 CD1 TYR A 35 54.779 -9.417 5.322 1.00 1.00 C ATOM 496 CD2 TYR A 35 55.170 -7.027 5.452 1.00 1.00 C ATOM 497 CE1 TYR A 35 55.944 -9.648 6.064 1.00 1.00 C ATOM 498 CE2 TYR A 35 56.335 -7.258 6.193 1.00 1.00 C ATOM 499 CZ TYR A 35 56.721 -8.568 6.499 1.00 1.00 C ATOM 500 OH TYR A 35 57.870 -8.795 7.230 1.00 1.00 O ATOM 0 H TYR A 35 52.069 -10.097 4.566 1.00 1.00 H new ATOM 0 HA TYR A 35 52.087 -7.621 6.081 1.00 1.00 H new ATOM 0 HB2 TYR A 35 53.099 -8.532 3.359 1.00 1.00 H new ATOM 0 HB3 TYR A 35 53.138 -6.842 3.823 1.00 1.00 H new ATOM 0 HD1 TYR A 35 54.179 -10.250 4.986 1.00 1.00 H new ATOM 0 HD2 TYR A 35 54.871 -6.016 5.217 1.00 1.00 H new ATOM 0 HE1 TYR A 35 56.243 -10.659 6.300 1.00 1.00 H new ATOM 0 HE2 TYR A 35 56.936 -6.426 6.528 1.00 1.00 H new ATOM 0 HH TYR A 35 58.291 -7.938 7.451 1.00 1.00 H new ATOM 510 N MET A 36 49.513 -7.956 4.763 1.00 1.00 N ATOM 511 CA MET A 36 48.275 -7.413 4.214 1.00 1.00 C ATOM 512 C MET A 36 47.216 -7.290 5.304 1.00 1.00 C ATOM 513 O MET A 36 46.758 -6.191 5.617 1.00 1.00 O ATOM 514 CB MET A 36 47.756 -8.321 3.097 1.00 1.00 C ATOM 515 CG MET A 36 48.816 -8.441 2.001 1.00 1.00 C ATOM 516 SD MET A 36 49.042 -6.832 1.202 1.00 1.00 S ATOM 517 CE MET A 36 50.752 -7.083 0.666 1.00 1.00 C ATOM 0 H MET A 36 49.389 -8.764 5.373 1.00 1.00 H new ATOM 0 HA MET A 36 48.482 -6.422 3.810 1.00 1.00 H new ATOM 0 HB2 MET A 36 47.518 -9.307 3.497 1.00 1.00 H new ATOM 0 HB3 MET A 36 46.834 -7.914 2.682 1.00 1.00 H new ATOM 0 HG2 MET A 36 49.759 -8.783 2.428 1.00 1.00 H new ATOM 0 HG3 MET A 36 48.511 -9.185 1.265 1.00 1.00 H new ATOM 0 HE1 MET A 36 51.178 -6.131 0.350 1.00 1.00 H new ATOM 0 HE2 MET A 36 51.337 -7.486 1.493 1.00 1.00 H new ATOM 0 HE3 MET A 36 50.773 -7.784 -0.168 1.00 1.00 H new ATOM 527 N LEU A 37 46.830 -8.423 5.880 1.00 1.00 N ATOM 528 CA LEU A 37 45.824 -8.430 6.935 1.00 1.00 C ATOM 529 C LEU A 37 46.397 -7.850 8.224 1.00 1.00 C ATOM 530 O LEU A 37 45.809 -7.992 9.296 1.00 1.00 O ATOM 531 CB LEU A 37 45.340 -9.859 7.187 1.00 1.00 C ATOM 532 CG LEU A 37 45.084 -10.555 5.849 1.00 1.00 C ATOM 533 CD1 LEU A 37 44.451 -11.924 6.099 1.00 1.00 C ATOM 534 CD2 LEU A 37 44.134 -9.702 5.005 1.00 1.00 C ATOM 0 H LEU A 37 47.196 -9.343 5.636 1.00 1.00 H new ATOM 0 HA LEU A 37 44.984 -7.814 6.614 1.00 1.00 H new ATOM 0 HB2 LEU A 37 46.086 -10.411 7.759 1.00 1.00 H new ATOM 0 HB3 LEU A 37 44.427 -9.845 7.782 1.00 1.00 H new ATOM 0 HG LEU A 37 46.028 -10.682 5.319 1.00 1.00 H new ATOM 0 HD11 LEU A 37 44.269 -12.420 5.146 1.00 1.00 H new ATOM 0 HD12 LEU A 37 45.126 -12.532 6.701 1.00 1.00 H new ATOM 0 HD13 LEU A 37 43.507 -11.797 6.629 1.00 1.00 H new ATOM 0 HD21 LEU A 37 43.951 -10.197 4.051 1.00 1.00 H new ATOM 0 HD22 LEU A 37 43.190 -9.576 5.535 1.00 1.00 H new ATOM 0 HD23 LEU A 37 44.584 -8.725 4.826 1.00 1.00 H new ATOM 546 N VAL A 38 47.549 -7.197 8.112 1.00 1.00 N ATOM 547 CA VAL A 38 48.195 -6.600 9.276 1.00 1.00 C ATOM 548 C VAL A 38 48.734 -5.214 8.936 1.00 1.00 C ATOM 549 O VAL A 38 48.827 -4.345 9.803 1.00 1.00 O ATOM 550 CB VAL A 38 49.344 -7.492 9.748 1.00 1.00 C ATOM 551 CG1 VAL A 38 49.728 -7.114 11.179 1.00 1.00 C ATOM 552 CG2 VAL A 38 48.901 -8.956 9.708 1.00 1.00 C ATOM 0 H VAL A 38 48.052 -7.068 7.234 1.00 1.00 H new ATOM 0 HA VAL A 38 47.456 -6.506 10.071 1.00 1.00 H new ATOM 0 HB VAL A 38 50.204 -7.354 9.093 1.00 1.00 H new ATOM 0 HG11 VAL A 38 50.547 -7.750 11.516 1.00 1.00 H new ATOM 0 HG12 VAL A 38 50.043 -6.071 11.208 1.00 1.00 H new ATOM 0 HG13 VAL A 38 48.868 -7.252 11.835 1.00 1.00 H new ATOM 0 HG21 VAL A 38 49.719 -9.593 10.044 1.00 1.00 H new ATOM 0 HG22 VAL A 38 48.041 -9.094 10.363 1.00 1.00 H new ATOM 0 HG23 VAL A 38 48.627 -9.225 8.688 1.00 1.00 H new ATOM 562 N PHE A 39 49.089 -5.017 7.672 1.00 1.00 N ATOM 563 CA PHE A 39 49.621 -3.733 7.228 1.00 1.00 C ATOM 564 C PHE A 39 48.506 -2.699 7.115 1.00 1.00 C ATOM 565 O PHE A 39 48.599 -1.755 6.330 1.00 1.00 O ATOM 566 CB PHE A 39 50.310 -3.896 5.872 1.00 1.00 C ATOM 567 CG PHE A 39 51.278 -2.759 5.658 1.00 1.00 C ATOM 568 CD1 PHE A 39 52.527 -2.775 6.288 1.00 1.00 C ATOM 569 CD2 PHE A 39 50.926 -1.687 4.829 1.00 1.00 C ATOM 570 CE1 PHE A 39 53.425 -1.719 6.090 1.00 1.00 C ATOM 571 CE2 PHE A 39 51.823 -0.631 4.630 1.00 1.00 C ATOM 572 CZ PHE A 39 53.073 -0.647 5.261 1.00 1.00 C ATOM 0 H PHE A 39 49.019 -5.724 6.940 1.00 1.00 H new ATOM 0 HA PHE A 39 50.346 -3.387 7.965 1.00 1.00 H new ATOM 0 HB2 PHE A 39 50.838 -4.849 5.833 1.00 1.00 H new ATOM 0 HB3 PHE A 39 49.567 -3.910 5.074 1.00 1.00 H new ATOM 0 HD1 PHE A 39 52.799 -3.602 6.927 1.00 1.00 H new ATOM 0 HD2 PHE A 39 49.962 -1.675 4.343 1.00 1.00 H new ATOM 0 HE1 PHE A 39 54.389 -1.731 6.577 1.00 1.00 H new ATOM 0 HE2 PHE A 39 51.551 0.196 3.990 1.00 1.00 H new ATOM 0 HZ PHE A 39 53.766 0.168 5.108 1.00 1.00 H new ATOM 582 N LEU A 40 47.453 -2.880 7.905 1.00 1.00 N ATOM 583 CA LEU A 40 46.326 -1.953 7.887 1.00 1.00 C ATOM 584 C LEU A 40 45.331 -2.298 8.989 1.00 1.00 C ATOM 585 O LEU A 40 44.203 -1.802 8.996 1.00 1.00 O ATOM 586 CB LEU A 40 45.627 -2.006 6.527 1.00 1.00 C ATOM 587 CG LEU A 40 45.173 -3.438 6.237 1.00 1.00 C ATOM 588 CD1 LEU A 40 43.646 -3.513 6.299 1.00 1.00 C ATOM 589 CD2 LEU A 40 45.646 -3.848 4.840 1.00 1.00 C ATOM 0 H LEU A 40 47.356 -3.654 8.562 1.00 1.00 H new ATOM 0 HA LEU A 40 46.705 -0.946 8.060 1.00 1.00 H new ATOM 0 HB2 LEU A 40 44.769 -1.334 6.522 1.00 1.00 H new ATOM 0 HB3 LEU A 40 46.305 -1.664 5.745 1.00 1.00 H new ATOM 0 HG LEU A 40 45.600 -4.112 6.980 1.00 1.00 H new ATOM 0 HD11 LEU A 40 43.323 -4.533 6.092 1.00 1.00 H new ATOM 0 HD12 LEU A 40 43.307 -3.219 7.293 1.00 1.00 H new ATOM 0 HD13 LEU A 40 43.218 -2.840 5.556 1.00 1.00 H new ATOM 0 HD21 LEU A 40 45.323 -4.868 4.631 1.00 1.00 H new ATOM 0 HD22 LEU A 40 45.218 -3.173 4.098 1.00 1.00 H new ATOM 0 HD23 LEU A 40 46.734 -3.795 4.794 1.00 1.00 H new ATOM 601 N LEU A 41 45.757 -3.148 9.919 1.00 1.00 N ATOM 602 CA LEU A 41 44.899 -3.555 11.027 1.00 1.00 C ATOM 603 C LEU A 41 45.644 -3.427 12.353 1.00 1.00 C ATOM 604 O LEU A 41 45.126 -2.858 13.314 1.00 1.00 O ATOM 605 CB LEU A 41 44.448 -5.006 10.835 1.00 1.00 C ATOM 606 CG LEU A 41 43.594 -5.123 9.567 1.00 1.00 C ATOM 607 CD1 LEU A 41 43.260 -6.593 9.314 1.00 1.00 C ATOM 608 CD2 LEU A 41 42.292 -4.330 9.732 1.00 1.00 C ATOM 0 H LEU A 41 46.687 -3.567 9.928 1.00 1.00 H new ATOM 0 HA LEU A 41 44.026 -2.902 11.045 1.00 1.00 H new ATOM 0 HB2 LEU A 41 45.317 -5.659 10.760 1.00 1.00 H new ATOM 0 HB3 LEU A 41 43.875 -5.336 11.702 1.00 1.00 H new ATOM 0 HG LEU A 41 44.154 -4.719 8.724 1.00 1.00 H new ATOM 0 HD11 LEU A 41 42.653 -6.678 8.413 1.00 1.00 H new ATOM 0 HD12 LEU A 41 44.183 -7.159 9.185 1.00 1.00 H new ATOM 0 HD13 LEU A 41 42.706 -6.992 10.164 1.00 1.00 H new ATOM 0 HD21 LEU A 41 41.694 -4.420 8.825 1.00 1.00 H new ATOM 0 HD22 LEU A 41 41.730 -4.725 10.578 1.00 1.00 H new ATOM 0 HD23 LEU A 41 42.525 -3.280 9.910 1.00 1.00 H new ATOM 620 N GLY A 42 46.861 -3.957 12.395 1.00 1.00 N ATOM 621 CA GLY A 42 47.669 -3.896 13.608 1.00 1.00 C ATOM 622 C GLY A 42 48.724 -2.801 13.504 1.00 1.00 C ATOM 623 O GLY A 42 49.876 -2.997 13.891 1.00 1.00 O ATOM 0 H GLY A 42 47.308 -4.430 11.610 1.00 1.00 H new ATOM 0 HA2 GLY A 42 47.027 -3.707 14.468 1.00 1.00 H new ATOM 0 HA3 GLY A 42 48.153 -4.858 13.776 1.00 1.00 H new ATOM 627 N THR A 43 48.323 -1.647 12.979 1.00 1.00 N ATOM 628 CA THR A 43 49.244 -0.526 12.830 1.00 1.00 C ATOM 629 C THR A 43 48.473 0.776 12.632 1.00 1.00 C ATOM 630 O THR A 43 48.963 1.855 12.964 1.00 1.00 O ATOM 631 CB THR A 43 50.165 -0.764 11.631 1.00 1.00 C ATOM 632 OG1 THR A 43 51.316 0.061 11.751 1.00 1.00 O ATOM 633 CG2 THR A 43 49.423 -0.425 10.338 1.00 1.00 C ATOM 0 H THR A 43 47.374 -1.465 12.652 1.00 1.00 H new ATOM 0 HA THR A 43 49.843 -0.447 13.737 1.00 1.00 H new ATOM 0 HB THR A 43 50.468 -1.811 11.607 1.00 1.00 H new ATOM 0 HG1 THR A 43 51.908 -0.091 10.985 1.00 1.00 H new ATOM 0 HG21 THR A 43 50.081 -0.595 9.486 1.00 1.00 H new ATOM 0 HG22 THR A 43 48.541 -1.059 10.248 1.00 1.00 H new ATOM 0 HG23 THR A 43 49.118 0.621 10.357 1.00 1.00 H new ATOM 641 N THR A 44 47.267 0.666 12.085 1.00 1.00 N ATOM 642 CA THR A 44 46.438 1.840 11.845 1.00 1.00 C ATOM 643 C THR A 44 45.918 2.409 13.161 1.00 1.00 C ATOM 644 O THR A 44 44.763 2.822 13.258 1.00 1.00 O ATOM 645 CB THR A 44 45.256 1.470 10.945 1.00 1.00 C ATOM 646 OG1 THR A 44 44.310 2.530 10.949 1.00 1.00 O ATOM 647 CG2 THR A 44 44.597 0.192 11.466 1.00 1.00 C ATOM 0 H THR A 44 46.845 -0.218 11.801 1.00 1.00 H new ATOM 0 HA THR A 44 47.048 2.596 11.352 1.00 1.00 H new ATOM 0 HB THR A 44 45.611 1.304 9.928 1.00 1.00 H new ATOM 0 HG1 THR A 44 43.950 2.644 11.853 1.00 1.00 H new ATOM 0 HG21 THR A 44 43.756 -0.071 10.825 1.00 1.00 H new ATOM 0 HG22 THR A 44 45.324 -0.620 11.462 1.00 1.00 H new ATOM 0 HG23 THR A 44 44.241 0.355 12.483 1.00 1.00 H new ATOM 655 N GLY A 45 46.779 2.428 14.174 1.00 1.00 N ATOM 656 CA GLY A 45 46.396 2.949 15.481 1.00 1.00 C ATOM 657 C GLY A 45 45.609 1.910 16.272 1.00 1.00 C ATOM 658 O GLY A 45 44.778 2.254 17.113 1.00 1.00 O ATOM 0 H GLY A 45 47.740 2.091 14.116 1.00 1.00 H new ATOM 0 HA2 GLY A 45 47.288 3.237 16.038 1.00 1.00 H new ATOM 0 HA3 GLY A 45 45.794 3.849 15.356 1.00 1.00 H new ATOM 662 N ASN A 46 45.877 0.637 15.997 1.00 1.00 N ATOM 663 CA ASN A 46 45.190 -0.448 16.689 1.00 1.00 C ATOM 664 C ASN A 46 46.183 -1.522 17.120 1.00 1.00 C ATOM 665 O ASN A 46 45.799 -2.537 17.704 1.00 1.00 O ATOM 666 CB ASN A 46 44.133 -1.066 15.770 1.00 1.00 C ATOM 667 CG ASN A 46 42.858 -0.234 15.808 1.00 1.00 C ATOM 668 OD1 ASN A 46 42.886 1.006 15.401 1.00 1.00 O flip ATOM 669 ND2 ASN A 46 41.807 -0.725 16.219 1.00 1.00 N flip ATOM 0 H ASN A 46 46.561 0.333 15.304 1.00 1.00 H new ATOM 0 HA ASN A 46 44.706 -0.040 17.576 1.00 1.00 H new ATOM 0 HB2 ASN A 46 44.512 -1.118 14.750 1.00 1.00 H new ATOM 0 HB3 ASN A 46 43.920 -2.088 16.083 1.00 1.00 H new ATOM 0 HD21 ASN A 46 41.787 -1.694 16.537 1.00 1.00 H new ATOM 0 HD22 ASN A 46 40.956 -0.163 16.242 1.00 1.00 H new ATOM 676 N GLY A 47 47.460 -1.291 16.831 1.00 1.00 N ATOM 677 CA GLY A 47 48.502 -2.245 17.195 1.00 1.00 C ATOM 678 C GLY A 47 49.304 -1.745 18.391 1.00 1.00 C ATOM 679 O GLY A 47 49.654 -2.519 19.282 1.00 1.00 O ATOM 0 H GLY A 47 47.797 -0.457 16.349 1.00 1.00 H new ATOM 0 HA2 GLY A 47 48.051 -3.209 17.432 1.00 1.00 H new ATOM 0 HA3 GLY A 47 49.168 -2.404 16.347 1.00 1.00 H new ATOM 683 N LEU A 48 49.592 -0.449 18.404 1.00 1.00 N ATOM 684 CA LEU A 48 50.355 0.144 19.496 1.00 1.00 C ATOM 685 C LEU A 48 49.421 0.831 20.488 1.00 1.00 C ATOM 686 O LEU A 48 49.840 1.708 21.244 1.00 1.00 O ATOM 687 CB LEU A 48 51.358 1.164 18.949 1.00 1.00 C ATOM 688 CG LEU A 48 51.580 0.928 17.452 1.00 1.00 C ATOM 689 CD1 LEU A 48 52.652 1.891 16.940 1.00 1.00 C ATOM 690 CD2 LEU A 48 52.043 -0.513 17.223 1.00 1.00 C ATOM 0 H LEU A 48 49.311 0.208 17.676 1.00 1.00 H new ATOM 0 HA LEU A 48 50.895 -0.653 20.008 1.00 1.00 H new ATOM 0 HB2 LEU A 48 50.988 2.176 19.115 1.00 1.00 H new ATOM 0 HB3 LEU A 48 52.304 1.079 19.483 1.00 1.00 H new ATOM 0 HG LEU A 48 50.647 1.099 16.916 1.00 1.00 H new ATOM 0 HD11 LEU A 48 52.812 1.725 15.875 1.00 1.00 H new ATOM 0 HD12 LEU A 48 52.326 2.918 17.102 1.00 1.00 H new ATOM 0 HD13 LEU A 48 53.584 1.717 17.478 1.00 1.00 H new ATOM 0 HD21 LEU A 48 52.201 -0.680 16.157 1.00 1.00 H new ATOM 0 HD22 LEU A 48 52.976 -0.685 17.759 1.00 1.00 H new ATOM 0 HD23 LEU A 48 51.282 -1.202 17.589 1.00 1.00 H new ATOM 702 N VAL A 49 48.155 0.426 20.479 1.00 1.00 N ATOM 703 CA VAL A 49 47.169 1.009 21.382 1.00 1.00 C ATOM 704 C VAL A 49 46.288 -0.079 21.987 1.00 1.00 C ATOM 705 O VAL A 49 45.933 -0.020 23.165 1.00 1.00 O ATOM 706 CB VAL A 49 46.297 2.012 20.626 1.00 1.00 C ATOM 707 CG1 VAL A 49 45.210 2.550 21.558 1.00 1.00 C ATOM 708 CG2 VAL A 49 47.165 3.173 20.135 1.00 1.00 C ATOM 0 H VAL A 49 47.789 -0.298 19.861 1.00 1.00 H new ATOM 0 HA VAL A 49 47.698 1.521 22.186 1.00 1.00 H new ATOM 0 HB VAL A 49 45.832 1.517 19.773 1.00 1.00 H new ATOM 0 HG11 VAL A 49 44.589 3.265 21.018 1.00 1.00 H new ATOM 0 HG12 VAL A 49 44.591 1.725 21.910 1.00 1.00 H new ATOM 0 HG13 VAL A 49 45.674 3.044 22.411 1.00 1.00 H new ATOM 0 HG21 VAL A 49 46.544 3.889 19.596 1.00 1.00 H new ATOM 0 HG22 VAL A 49 47.630 3.666 20.989 1.00 1.00 H new ATOM 0 HG23 VAL A 49 47.940 2.792 19.470 1.00 1.00 H new ATOM 718 N LEU A 50 45.939 -1.071 21.175 1.00 1.00 N ATOM 719 CA LEU A 50 45.098 -2.167 21.642 1.00 1.00 C ATOM 720 C LEU A 50 45.942 -3.404 21.932 1.00 1.00 C ATOM 721 O LEU A 50 46.069 -3.825 23.083 1.00 1.00 O ATOM 722 CB LEU A 50 44.045 -2.505 20.585 1.00 1.00 C ATOM 723 CG LEU A 50 43.151 -3.636 21.097 1.00 1.00 C ATOM 724 CD1 LEU A 50 41.682 -3.234 20.951 1.00 1.00 C ATOM 725 CD2 LEU A 50 43.416 -4.902 20.279 1.00 1.00 C ATOM 0 H LEU A 50 46.223 -1.139 20.198 1.00 1.00 H new ATOM 0 HA LEU A 50 44.603 -1.853 22.561 1.00 1.00 H new ATOM 0 HB2 LEU A 50 43.443 -1.624 20.362 1.00 1.00 H new ATOM 0 HB3 LEU A 50 44.530 -2.803 19.656 1.00 1.00 H new ATOM 0 HG LEU A 50 43.372 -3.826 22.147 1.00 1.00 H new ATOM 0 HD11 LEU A 50 41.046 -4.040 21.316 1.00 1.00 H new ATOM 0 HD12 LEU A 50 41.492 -2.331 21.532 1.00 1.00 H new ATOM 0 HD13 LEU A 50 41.460 -3.043 19.901 1.00 1.00 H new ATOM 0 HD21 LEU A 50 42.780 -5.709 20.642 1.00 1.00 H new ATOM 0 HD22 LEU A 50 43.195 -4.710 19.229 1.00 1.00 H new ATOM 0 HD23 LEU A 50 44.462 -5.190 20.382 1.00 1.00 H new ATOM 737 N TRP A 51 46.519 -3.980 20.883 1.00 1.00 N ATOM 738 CA TRP A 51 47.350 -5.169 21.038 1.00 1.00 C ATOM 739 C TRP A 51 48.387 -4.958 22.136 1.00 1.00 C ATOM 740 O TRP A 51 48.823 -5.910 22.782 1.00 1.00 O ATOM 741 CB TRP A 51 48.057 -5.487 19.719 1.00 1.00 C ATOM 742 CG TRP A 51 49.173 -6.449 19.972 1.00 1.00 C ATOM 743 CD1 TRP A 51 50.487 -6.127 19.990 1.00 1.00 C ATOM 744 CD2 TRP A 51 49.098 -7.879 20.241 1.00 1.00 C ATOM 745 NE1 TRP A 51 51.223 -7.269 20.253 1.00 1.00 N ATOM 746 CE2 TRP A 51 50.412 -8.374 20.416 1.00 1.00 C ATOM 747 CE3 TRP A 51 48.028 -8.786 20.349 1.00 1.00 C ATOM 748 CZ2 TRP A 51 50.656 -9.721 20.688 1.00 1.00 C ATOM 749 CZ3 TRP A 51 48.270 -10.142 20.624 1.00 1.00 C ATOM 750 CH2 TRP A 51 49.582 -10.608 20.793 1.00 1.00 C ATOM 0 H TRP A 51 46.428 -3.646 19.923 1.00 1.00 H new ATOM 0 HA TRP A 51 46.708 -6.005 21.316 1.00 1.00 H new ATOM 0 HB2 TRP A 51 47.349 -5.913 19.008 1.00 1.00 H new ATOM 0 HB3 TRP A 51 48.446 -4.572 19.272 1.00 1.00 H new ATOM 0 HD1 TRP A 51 50.895 -5.140 19.826 1.00 1.00 H new ATOM 0 HE1 TRP A 51 52.241 -7.291 20.318 1.00 1.00 H new ATOM 0 HE3 TRP A 51 47.014 -8.437 20.220 1.00 1.00 H new ATOM 0 HZ2 TRP A 51 51.668 -10.075 20.816 1.00 1.00 H new ATOM 0 HZ3 TRP A 51 47.441 -10.830 20.706 1.00 1.00 H new ATOM 0 HH2 TRP A 51 49.762 -11.652 21.004 1.00 1.00 H new ATOM 761 N THR A 52 48.778 -3.704 22.340 1.00 1.00 N ATOM 762 CA THR A 52 49.765 -3.380 23.363 1.00 1.00 C ATOM 763 C THR A 52 49.207 -3.661 24.755 1.00 1.00 C ATOM 764 O THR A 52 49.952 -3.984 25.679 1.00 1.00 O ATOM 765 CB THR A 52 50.162 -1.907 23.258 1.00 1.00 C ATOM 766 OG1 THR A 52 51.277 -1.656 24.104 1.00 1.00 O ATOM 767 CG2 THR A 52 48.986 -1.027 23.686 1.00 1.00 C ATOM 0 H THR A 52 48.430 -2.902 21.815 1.00 1.00 H new ATOM 0 HA THR A 52 50.644 -4.005 23.204 1.00 1.00 H new ATOM 0 HB THR A 52 50.429 -1.676 22.227 1.00 1.00 H new ATOM 0 HG1 THR A 52 51.533 -0.713 24.036 1.00 1.00 H new ATOM 0 HG21 THR A 52 49.271 0.022 23.611 1.00 1.00 H new ATOM 0 HG22 THR A 52 48.132 -1.219 23.036 1.00 1.00 H new ATOM 0 HG23 THR A 52 48.716 -1.257 24.717 1.00 1.00 H new ATOM 775 N VAL A 53 47.892 -3.533 24.896 1.00 1.00 N ATOM 776 CA VAL A 53 47.245 -3.775 26.180 1.00 1.00 C ATOM 777 C VAL A 53 47.399 -5.237 26.591 1.00 1.00 C ATOM 778 O VAL A 53 47.300 -5.573 27.771 1.00 1.00 O ATOM 779 CB VAL A 53 45.759 -3.423 26.090 1.00 1.00 C ATOM 780 CG1 VAL A 53 45.127 -3.514 27.480 1.00 1.00 C ATOM 781 CG2 VAL A 53 45.605 -1.999 25.554 1.00 1.00 C ATOM 0 H VAL A 53 47.258 -3.265 24.143 1.00 1.00 H new ATOM 0 HA VAL A 53 47.723 -3.146 26.931 1.00 1.00 H new ATOM 0 HB VAL A 53 45.261 -4.122 25.418 1.00 1.00 H new ATOM 0 HG11 VAL A 53 44.068 -3.263 27.415 1.00 1.00 H new ATOM 0 HG12 VAL A 53 45.237 -4.528 27.864 1.00 1.00 H new ATOM 0 HG13 VAL A 53 45.625 -2.816 28.153 1.00 1.00 H new ATOM 0 HG21 VAL A 53 44.546 -1.747 25.489 1.00 1.00 H new ATOM 0 HG22 VAL A 53 46.104 -1.301 26.227 1.00 1.00 H new ATOM 0 HG23 VAL A 53 46.055 -1.932 24.563 1.00 1.00 H new ATOM 791 N PHE A 54 47.643 -6.099 25.609 1.00 1.00 N ATOM 792 CA PHE A 54 47.809 -7.523 25.882 1.00 1.00 C ATOM 793 C PHE A 54 49.287 -7.895 25.899 1.00 1.00 C ATOM 794 O PHE A 54 49.644 -9.050 26.130 1.00 1.00 O ATOM 795 CB PHE A 54 47.086 -8.346 24.813 1.00 1.00 C ATOM 796 CG PHE A 54 45.933 -9.089 25.445 1.00 1.00 C ATOM 797 CD1 PHE A 54 44.775 -8.398 25.819 1.00 1.00 C ATOM 798 CD2 PHE A 54 46.024 -10.471 25.656 1.00 1.00 C ATOM 799 CE1 PHE A 54 43.708 -9.088 26.405 1.00 1.00 C ATOM 800 CE2 PHE A 54 44.955 -11.160 26.241 1.00 1.00 C ATOM 801 CZ PHE A 54 43.797 -10.469 26.616 1.00 1.00 C ATOM 0 H PHE A 54 47.730 -5.840 24.626 1.00 1.00 H new ATOM 0 HA PHE A 54 47.380 -7.740 26.860 1.00 1.00 H new ATOM 0 HB2 PHE A 54 46.721 -7.693 24.021 1.00 1.00 H new ATOM 0 HB3 PHE A 54 47.778 -9.051 24.352 1.00 1.00 H new ATOM 0 HD1 PHE A 54 44.705 -7.333 25.655 1.00 1.00 H new ATOM 0 HD2 PHE A 54 46.918 -11.004 25.368 1.00 1.00 H new ATOM 0 HE1 PHE A 54 42.815 -8.555 26.695 1.00 1.00 H new ATOM 0 HE2 PHE A 54 45.024 -12.226 26.403 1.00 1.00 H new ATOM 0 HZ PHE A 54 42.973 -11.001 27.068 1.00 1.00 H new ATOM 811 N ARG A 55 50.144 -6.909 25.655 1.00 1.00 N ATOM 812 CA ARG A 55 51.583 -7.145 25.647 1.00 1.00 C ATOM 813 C ARG A 55 52.210 -6.686 26.959 1.00 1.00 C ATOM 814 O ARG A 55 53.086 -7.354 27.507 1.00 1.00 O ATOM 815 CB ARG A 55 52.228 -6.394 24.480 1.00 1.00 C ATOM 816 CG ARG A 55 53.744 -6.599 24.516 1.00 1.00 C ATOM 817 CD ARG A 55 54.250 -6.925 23.111 1.00 1.00 C ATOM 818 NE ARG A 55 53.875 -8.286 22.743 1.00 1.00 N ATOM 819 CZ ARG A 55 54.375 -8.866 21.656 1.00 1.00 C ATOM 820 NH1 ARG A 55 55.215 -8.217 20.898 1.00 1.00 N ATOM 821 NH2 ARG A 55 54.024 -10.084 21.348 1.00 1.00 N ATOM 0 H ARG A 55 49.870 -5.946 25.462 1.00 1.00 H new ATOM 0 HA ARG A 55 51.756 -8.215 25.531 1.00 1.00 H new ATOM 0 HB2 ARG A 55 51.824 -6.755 23.534 1.00 1.00 H new ATOM 0 HB3 ARG A 55 51.992 -5.332 24.543 1.00 1.00 H new ATOM 0 HG2 ARG A 55 54.234 -5.700 24.891 1.00 1.00 H new ATOM 0 HG3 ARG A 55 53.996 -7.408 25.201 1.00 1.00 H new ATOM 0 HD2 ARG A 55 53.833 -6.219 22.393 1.00 1.00 H new ATOM 0 HD3 ARG A 55 55.334 -6.816 23.073 1.00 1.00 H new ATOM 0 HE ARG A 55 53.218 -8.801 23.329 1.00 1.00 H new ATOM 0 HH11 ARG A 55 55.488 -7.264 21.139 1.00 1.00 H new ATOM 0 HH12 ARG A 55 55.598 -8.662 20.064 1.00 1.00 H new ATOM 0 HH21 ARG A 55 53.366 -10.591 21.941 1.00 1.00 H new ATOM 0 HH22 ARG A 55 54.407 -10.530 20.514 1.00 1.00 H new ATOM 835 N LYS A 56 51.754 -5.541 27.458 1.00 1.00 N ATOM 836 CA LYS A 56 52.278 -5.002 28.707 1.00 1.00 C ATOM 837 C LYS A 56 51.984 -5.950 29.865 1.00 1.00 C ATOM 838 O LYS A 56 52.667 -5.926 30.889 1.00 1.00 O ATOM 839 CB LYS A 56 51.648 -3.637 28.991 1.00 1.00 C ATOM 840 CG LYS A 56 50.125 -3.758 28.952 1.00 1.00 C ATOM 841 CD LYS A 56 49.544 -3.353 30.308 1.00 1.00 C ATOM 842 CE LYS A 56 48.016 -3.360 30.234 1.00 1.00 C ATOM 843 NZ LYS A 56 47.453 -2.825 31.505 1.00 1.00 N ATOM 0 H LYS A 56 51.029 -4.973 27.020 1.00 1.00 H new ATOM 0 HA LYS A 56 53.358 -4.891 28.608 1.00 1.00 H new ATOM 0 HB2 LYS A 56 51.969 -3.273 29.967 1.00 1.00 H new ATOM 0 HB3 LYS A 56 51.984 -2.909 28.253 1.00 1.00 H new ATOM 0 HG2 LYS A 56 49.719 -3.121 28.166 1.00 1.00 H new ATOM 0 HG3 LYS A 56 49.837 -4.782 28.713 1.00 1.00 H new ATOM 0 HD2 LYS A 56 49.884 -4.042 31.081 1.00 1.00 H new ATOM 0 HD3 LYS A 56 49.900 -2.361 30.586 1.00 1.00 H new ATOM 0 HE2 LYS A 56 47.680 -2.755 29.392 1.00 1.00 H new ATOM 0 HE3 LYS A 56 47.655 -4.374 30.062 1.00 1.00 H new ATOM 0 HZ1 LYS A 56 46.417 -2.909 31.488 1.00 1.00 H new ATOM 0 HZ2 LYS A 56 47.831 -3.368 32.308 1.00 1.00 H new ATOM 0 HZ3 LYS A 56 47.718 -1.825 31.608 1.00 1.00 H new ATOM 857 N LYS A 57 50.963 -6.784 29.695 1.00 1.00 N ATOM 858 CA LYS A 57 50.588 -7.737 30.734 1.00 1.00 C ATOM 859 C LYS A 57 51.731 -8.709 31.007 1.00 1.00 C ATOM 860 O LYS A 57 51.945 -9.127 32.145 1.00 1.00 O ATOM 861 CB LYS A 57 49.345 -8.517 30.302 1.00 1.00 C ATOM 862 CG LYS A 57 48.186 -7.545 30.070 1.00 1.00 C ATOM 863 CD LYS A 57 47.237 -7.586 31.269 1.00 1.00 C ATOM 864 CE LYS A 57 46.111 -6.571 31.065 1.00 1.00 C ATOM 865 NZ LYS A 57 46.360 -5.373 31.914 1.00 1.00 N ATOM 0 H LYS A 57 50.385 -6.820 28.855 1.00 1.00 H new ATOM 0 HA LYS A 57 50.371 -7.184 31.648 1.00 1.00 H new ATOM 0 HB2 LYS A 57 49.553 -9.076 29.390 1.00 1.00 H new ATOM 0 HB3 LYS A 57 49.075 -9.245 31.067 1.00 1.00 H new ATOM 0 HG2 LYS A 57 48.568 -6.534 29.930 1.00 1.00 H new ATOM 0 HG3 LYS A 57 47.650 -7.812 29.159 1.00 1.00 H new ATOM 0 HD2 LYS A 57 46.822 -8.587 31.383 1.00 1.00 H new ATOM 0 HD3 LYS A 57 47.782 -7.361 32.185 1.00 1.00 H new ATOM 0 HE2 LYS A 57 46.055 -6.281 30.016 1.00 1.00 H new ATOM 0 HE3 LYS A 57 45.152 -7.020 31.323 1.00 1.00 H new ATOM 0 HZ1 LYS A 57 45.899 -4.544 31.488 1.00 1.00 H new ATOM 0 HZ2 LYS A 57 45.972 -5.535 32.865 1.00 1.00 H new ATOM 0 HZ3 LYS A 57 47.384 -5.203 31.982 1.00 1.00 H new ATOM 879 N GLY A 58 52.463 -9.064 29.957 1.00 1.00 N ATOM 880 CA GLY A 58 53.582 -9.988 30.095 1.00 1.00 C ATOM 881 C GLY A 58 53.797 -10.781 28.811 1.00 1.00 C ATOM 882 O GLY A 58 53.097 -11.758 28.549 1.00 1.00 O ATOM 0 H GLY A 58 52.303 -8.729 29.007 1.00 1.00 H new ATOM 0 HA2 GLY A 58 54.488 -9.434 30.340 1.00 1.00 H new ATOM 0 HA3 GLY A 58 53.393 -10.672 30.922 1.00 1.00 H new ATOM 886 N HIS A 59 54.770 -10.353 28.014 1.00 1.00 N ATOM 887 CA HIS A 59 55.069 -11.031 26.757 1.00 1.00 C ATOM 888 C HIS A 59 55.130 -12.541 26.965 1.00 1.00 C ATOM 889 O HIS A 59 54.928 -13.314 26.028 1.00 1.00 O ATOM 890 CB HIS A 59 56.404 -10.535 26.200 1.00 1.00 C ATOM 891 CG HIS A 59 57.420 -11.642 26.275 1.00 1.00 C ATOM 892 ND1 HIS A 59 57.376 -12.744 25.435 1.00 1.00 N ATOM 893 CD2 HIS A 59 58.514 -11.831 27.084 1.00 1.00 C ATOM 894 CE1 HIS A 59 58.413 -13.539 25.755 1.00 1.00 C ATOM 895 NE2 HIS A 59 59.139 -13.030 26.753 1.00 1.00 N ATOM 0 H HIS A 59 55.361 -9.546 28.213 1.00 1.00 H new ATOM 0 HA HIS A 59 54.274 -10.806 26.046 1.00 1.00 H new ATOM 0 HB2 HIS A 59 56.281 -10.209 25.167 1.00 1.00 H new ATOM 0 HB3 HIS A 59 56.749 -9.671 26.768 1.00 1.00 H new ATOM 0 HD1 HIS A 59 56.684 -12.920 24.707 1.00 1.00 H new ATOM 0 HD2 HIS A 59 58.840 -11.153 27.859 1.00 1.00 H new ATOM 0 HE1 HIS A 59 58.632 -14.476 25.264 1.00 1.00 H new ATOM 903 N HIS A 60 55.410 -12.952 28.196 1.00 1.00 N ATOM 904 CA HIS A 60 55.496 -14.373 28.516 1.00 1.00 C ATOM 905 C HIS A 60 54.102 -14.988 28.599 1.00 1.00 C ATOM 906 O HIS A 60 53.924 -16.072 29.154 1.00 1.00 O ATOM 907 CB HIS A 60 56.222 -14.567 29.847 1.00 1.00 C ATOM 908 CG HIS A 60 55.667 -13.608 30.865 1.00 1.00 C ATOM 909 ND1 HIS A 60 56.471 -12.707 31.546 1.00 1.00 N ATOM 910 CD2 HIS A 60 54.392 -13.398 31.328 1.00 1.00 C ATOM 911 CE1 HIS A 60 55.678 -12.003 32.374 1.00 1.00 C ATOM 912 NE2 HIS A 60 54.401 -12.383 32.280 1.00 1.00 N ATOM 0 H HIS A 60 55.580 -12.327 28.984 1.00 1.00 H new ATOM 0 HA HIS A 60 56.054 -14.871 27.724 1.00 1.00 H new ATOM 0 HB2 HIS A 60 56.100 -15.593 30.194 1.00 1.00 H new ATOM 0 HB3 HIS A 60 57.291 -14.399 29.718 1.00 1.00 H new ATOM 0 HD2 HIS A 60 53.515 -13.938 31.003 1.00 1.00 H new ATOM 0 HE1 HIS A 60 56.031 -11.225 33.035 1.00 1.00 H new ATOM 0 HE2 HIS A 60 53.604 -12.010 32.795 1.00 1.00 H new ATOM 920 N HIS A 61 53.118 -14.289 28.043 1.00 1.00 N ATOM 921 CA HIS A 61 51.744 -14.777 28.061 1.00 1.00 C ATOM 922 C HIS A 61 51.289 -15.045 29.493 1.00 1.00 C ATOM 923 O HIS A 61 51.687 -16.037 30.105 1.00 1.00 O ATOM 924 CB HIS A 61 51.635 -16.062 27.239 1.00 1.00 C ATOM 925 CG HIS A 61 52.779 -16.134 26.266 1.00 1.00 C ATOM 926 ND1 HIS A 61 53.988 -16.783 26.317 1.00 1.00 N flip ATOM 927 CD2 HIS A 61 52.755 -15.474 25.048 1.00 1.00 C flip ATOM 928 CE1 HIS A 61 54.704 -16.531 25.150 1.00 1.00 C flip ATOM 929 NE2 HIS A 61 53.916 -15.737 24.419 1.00 1.00 N flip ATOM 0 H HIS A 61 53.244 -13.390 27.578 1.00 1.00 H new ATOM 0 HA HIS A 61 51.101 -14.012 27.625 1.00 1.00 H new ATOM 0 HB2 HIS A 61 51.649 -16.930 27.898 1.00 1.00 H new ATOM 0 HB3 HIS A 61 50.686 -16.084 26.703 1.00 1.00 H new ATOM 0 HD2 HIS A 61 51.951 -14.860 24.671 1.00 1.00 H new ATOM 0 HE1 HIS A 61 55.686 -16.898 24.891 1.00 1.00 H new ATOM 0 HE2 HIS A 61 54.164 -15.375 23.498 1.00 1.00 H new ATOM 937 N HIS A 62 50.454 -14.157 30.019 1.00 1.00 N ATOM 938 CA HIS A 62 49.951 -14.308 31.380 1.00 1.00 C ATOM 939 C HIS A 62 48.736 -15.230 31.402 1.00 1.00 C ATOM 940 O HIS A 62 47.712 -14.908 32.007 1.00 1.00 O ATOM 941 CB HIS A 62 49.569 -12.942 31.951 1.00 1.00 C ATOM 942 CG HIS A 62 49.358 -13.059 33.435 1.00 1.00 C ATOM 943 ND1 HIS A 62 49.307 -14.147 34.272 1.00 1.00 N flip ATOM 944 CD2 HIS A 62 49.164 -11.951 34.245 1.00 1.00 C flip ATOM 945 CE1 HIS A 62 49.086 -13.722 35.579 1.00 1.00 C flip ATOM 946 NE2 HIS A 62 49.007 -12.391 35.506 1.00 1.00 N flip ATOM 0 H HIS A 62 50.113 -13.330 29.529 1.00 1.00 H new ATOM 0 HA HIS A 62 50.738 -14.748 31.992 1.00 1.00 H new ATOM 0 HB2 HIS A 62 50.354 -12.216 31.741 1.00 1.00 H new ATOM 0 HB3 HIS A 62 48.661 -12.577 31.472 1.00 1.00 H new ATOM 0 HD2 HIS A 62 49.143 -10.921 33.922 1.00 1.00 H new ATOM 0 HE1 HIS A 62 48.997 -14.337 36.462 1.00 1.00 H new ATOM 0 HE2 HIS A 62 48.847 -11.782 36.309 1.00 1.00 H new ATOM 954 N HIS A 63 48.856 -16.376 30.741 1.00 1.00 N ATOM 955 CA HIS A 63 47.760 -17.337 30.692 1.00 1.00 C ATOM 956 C HIS A 63 48.300 -18.763 30.637 1.00 1.00 C ATOM 957 O HIS A 63 48.594 -19.283 29.560 1.00 1.00 O ATOM 958 CB HIS A 63 46.888 -17.071 29.465 1.00 1.00 C ATOM 959 CG HIS A 63 45.522 -17.663 29.683 1.00 1.00 C ATOM 960 ND1 HIS A 63 44.434 -17.324 28.894 1.00 1.00 N ATOM 961 CD2 HIS A 63 45.052 -18.572 30.598 1.00 1.00 C ATOM 962 CE1 HIS A 63 43.374 -18.019 29.343 1.00 1.00 C ATOM 963 NE2 HIS A 63 43.694 -18.795 30.382 1.00 1.00 N ATOM 0 H HIS A 63 49.695 -16.661 30.235 1.00 1.00 H new ATOM 0 HA HIS A 63 47.160 -17.223 31.595 1.00 1.00 H new ATOM 0 HB2 HIS A 63 46.807 -15.998 29.288 1.00 1.00 H new ATOM 0 HB3 HIS A 63 47.347 -17.506 28.578 1.00 1.00 H new ATOM 0 HD2 HIS A 63 45.645 -19.043 31.368 1.00 1.00 H new ATOM 0 HE1 HIS A 63 42.384 -17.957 28.915 1.00 1.00 H new ATOM 0 HE2 HIS A 63 43.077 -19.417 30.905 1.00 1.00 H new ATOM 971 N HIS A 64 48.428 -19.387 31.802 1.00 1.00 N ATOM 972 CA HIS A 64 48.933 -20.754 31.874 1.00 1.00 C ATOM 973 C HIS A 64 47.780 -21.748 31.956 1.00 1.00 C ATOM 974 O HIS A 64 47.071 -21.723 32.949 1.00 1.00 O ATOM 975 CB HIS A 64 49.836 -20.913 33.098 1.00 1.00 C ATOM 976 CG HIS A 64 50.983 -21.826 32.761 1.00 1.00 C ATOM 977 ND1 HIS A 64 51.254 -22.973 33.490 1.00 1.00 N ATOM 978 CD2 HIS A 64 51.937 -21.774 31.775 1.00 1.00 C ATOM 979 CE1 HIS A 64 52.331 -23.560 32.938 1.00 1.00 C ATOM 980 NE2 HIS A 64 52.787 -22.871 31.889 1.00 1.00 N ATOM 981 OXT HIS A 64 47.622 -22.521 31.025 1.00 1.00 O ATOM 0 H HIS A 64 48.191 -18.973 32.704 1.00 1.00 H new ATOM 0 HA HIS A 64 49.508 -20.957 30.970 1.00 1.00 H new ATOM 0 HB2 HIS A 64 50.213 -19.940 33.414 1.00 1.00 H new ATOM 0 HB3 HIS A 64 49.266 -21.321 33.933 1.00 1.00 H new ATOM 0 HD2 HIS A 64 52.016 -21.000 31.025 1.00 1.00 H new ATOM 0 HE1 HIS A 64 52.773 -24.477 33.299 1.00 1.00 H new ATOM 0 HE2 HIS A 64 53.586 -23.099 31.298 1.00 1.00 H new TER 989 HIS A 64