USER MOD reduce.3.24.130724 H: found=0, std=0, add=476, rem=0, adj=18 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 16 TYR OH : rot -165:sc= 0.876 USER MOD Set 1.2: A 23 GLN : amide:sc= -0.235 K(o=0.64,f=-5.5!) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 41:sc= 0.00996 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc= -0.0117 X(o=-0.012,f=-0.041) USER MOD Single : A 38 THR OG1 : rot 157:sc= 0.00101 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0.0166 USER MOD Single : A 50 CYS SG : rot 180:sc= 0 USER MOD Single : A 51 CYS SG : rot 36:sc= 0.0729 USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 ASN : amide:sc= -0.0926 K(o=-0.093,f=-0.6) USER MOD Single : A 58 HIS :FLIP no HD1:sc= -0.859 F(o=-2.1,f=-0.86) USER MOD Single : A 61 LYS NZ :NH3+ 159:sc= -0.0137 (180deg=-0.202) USER MOD Single : A 62 HIS : no HD1:sc= -0.0475 X(o=-0.048,f=-0.23) USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD Single : A 66 SER OG : rot 54:sc= 0.973 USER MOD Single : A 67 SER OG : rot 40:sc= 0.131 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -4.332 17.343 -10.246 1.00 0.00 N ATOM 2 CA GLY A 1 -4.744 17.768 -11.573 1.00 0.00 C ATOM 3 C GLY A 1 -5.498 16.651 -12.297 1.00 0.00 C ATOM 4 O GLY A 1 -5.040 15.510 -12.332 1.00 0.00 O ATOM 0 H1 GLY A 1 -3.823 18.118 -9.776 1.00 0.00 H new ATOM 0 H2 GLY A 1 -5.171 17.090 -9.686 1.00 0.00 H new ATOM 0 H3 GLY A 1 -3.707 16.516 -10.325 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -5.380 18.650 -11.495 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -3.868 18.057 -12.154 1.00 0.00 H new ATOM 8 N SER A 2 -6.642 17.019 -12.856 1.00 0.00 N ATOM 9 CA SER A 2 -7.463 16.062 -13.577 1.00 0.00 C ATOM 10 C SER A 2 -6.616 15.320 -14.613 1.00 0.00 C ATOM 11 O SER A 2 -6.060 15.935 -15.522 1.00 0.00 O ATOM 12 CB SER A 2 -8.647 16.754 -14.257 1.00 0.00 C ATOM 13 OG SER A 2 -9.897 16.304 -13.741 1.00 0.00 O ATOM 0 H SER A 2 -7.019 17.966 -12.824 1.00 0.00 H new ATOM 0 HA SER A 2 -7.859 15.343 -12.860 1.00 0.00 H new ATOM 0 HB2 SER A 2 -8.565 17.832 -14.119 1.00 0.00 H new ATOM 0 HB3 SER A 2 -8.609 16.566 -15.330 1.00 0.00 H new ATOM 0 HG SER A 2 -10.627 16.770 -14.199 1.00 0.00 H new ATOM 19 N SER A 3 -6.544 14.008 -14.442 1.00 0.00 N ATOM 20 CA SER A 3 -5.774 13.176 -15.350 1.00 0.00 C ATOM 21 C SER A 3 -6.543 11.890 -15.661 1.00 0.00 C ATOM 22 O SER A 3 -6.848 11.610 -16.820 1.00 0.00 O ATOM 23 CB SER A 3 -4.401 12.844 -14.763 1.00 0.00 C ATOM 24 OG SER A 3 -3.343 13.436 -15.512 1.00 0.00 O ATOM 0 H SER A 3 -7.007 13.501 -13.688 1.00 0.00 H new ATOM 0 HA SER A 3 -5.619 13.732 -16.275 1.00 0.00 H new ATOM 0 HB2 SER A 3 -4.354 13.192 -13.731 1.00 0.00 H new ATOM 0 HB3 SER A 3 -4.268 11.762 -14.741 1.00 0.00 H new ATOM 0 HG SER A 3 -2.483 13.202 -15.104 1.00 0.00 H new ATOM 30 N GLY A 4 -6.835 11.143 -14.607 1.00 0.00 N ATOM 31 CA GLY A 4 -7.562 9.894 -14.753 1.00 0.00 C ATOM 32 C GLY A 4 -7.111 8.871 -13.708 1.00 0.00 C ATOM 33 O GLY A 4 -7.622 8.855 -12.589 1.00 0.00 O ATOM 0 H GLY A 4 -6.581 11.379 -13.648 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -8.631 10.077 -14.649 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -7.403 9.491 -15.753 1.00 0.00 H new ATOM 37 N SER A 5 -6.159 8.043 -14.110 1.00 0.00 N ATOM 38 CA SER A 5 -5.633 7.019 -13.222 1.00 0.00 C ATOM 39 C SER A 5 -5.393 7.607 -11.830 1.00 0.00 C ATOM 40 O SER A 5 -4.522 8.458 -11.653 1.00 0.00 O ATOM 41 CB SER A 5 -4.339 6.421 -13.776 1.00 0.00 C ATOM 42 OG SER A 5 -4.338 4.998 -13.711 1.00 0.00 O ATOM 0 H SER A 5 -5.738 8.060 -15.039 1.00 0.00 H new ATOM 0 HA SER A 5 -6.369 6.218 -13.149 1.00 0.00 H new ATOM 0 HB2 SER A 5 -4.208 6.737 -14.811 1.00 0.00 H new ATOM 0 HB3 SER A 5 -3.490 6.810 -13.214 1.00 0.00 H new ATOM 0 HG SER A 5 -3.496 4.654 -14.076 1.00 0.00 H new ATOM 48 N SER A 6 -6.181 7.132 -10.877 1.00 0.00 N ATOM 49 CA SER A 6 -6.065 7.600 -9.506 1.00 0.00 C ATOM 50 C SER A 6 -6.030 6.408 -8.548 1.00 0.00 C ATOM 51 O SER A 6 -6.534 5.333 -8.869 1.00 0.00 O ATOM 52 CB SER A 6 -7.218 8.538 -9.145 1.00 0.00 C ATOM 53 OG SER A 6 -6.955 9.272 -7.952 1.00 0.00 O ATOM 0 H SER A 6 -6.903 6.427 -11.027 1.00 0.00 H new ATOM 0 HA SER A 6 -5.135 8.160 -9.413 1.00 0.00 H new ATOM 0 HB2 SER A 6 -7.392 9.232 -9.967 1.00 0.00 H new ATOM 0 HB3 SER A 6 -8.132 7.958 -9.020 1.00 0.00 H new ATOM 0 HG SER A 6 -7.714 9.861 -7.756 1.00 0.00 H new ATOM 59 N GLY A 7 -5.430 6.638 -7.389 1.00 0.00 N ATOM 60 CA GLY A 7 -5.322 5.597 -6.382 1.00 0.00 C ATOM 61 C GLY A 7 -4.589 6.109 -5.140 1.00 0.00 C ATOM 62 O GLY A 7 -4.440 7.316 -4.956 1.00 0.00 O ATOM 0 H GLY A 7 -5.013 7.531 -7.125 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.317 5.250 -6.104 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -4.790 4.740 -6.795 1.00 0.00 H new ATOM 66 N GLU A 8 -4.152 5.165 -4.320 1.00 0.00 N ATOM 67 CA GLU A 8 -3.438 5.505 -3.101 1.00 0.00 C ATOM 68 C GLU A 8 -2.007 4.967 -3.155 1.00 0.00 C ATOM 69 O GLU A 8 -1.783 3.770 -2.983 1.00 0.00 O ATOM 70 CB GLU A 8 -4.175 4.978 -1.868 1.00 0.00 C ATOM 71 CG GLU A 8 -4.812 6.123 -1.078 1.00 0.00 C ATOM 72 CD GLU A 8 -6.241 6.389 -1.554 1.00 0.00 C ATOM 73 OE1 GLU A 8 -7.123 5.587 -1.178 1.00 0.00 O ATOM 74 OE2 GLU A 8 -6.420 7.388 -2.284 1.00 0.00 O ATOM 0 H GLU A 8 -4.278 4.165 -4.476 1.00 0.00 H new ATOM 0 HA GLU A 8 -3.394 6.591 -3.021 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -4.945 4.271 -2.175 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -3.479 4.434 -1.229 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -4.818 5.877 -0.016 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -4.213 7.026 -1.193 1.00 0.00 H new ATOM 81 N GLU A 9 -1.075 5.878 -3.396 1.00 0.00 N ATOM 82 CA GLU A 9 0.328 5.510 -3.476 1.00 0.00 C ATOM 83 C GLU A 9 0.885 5.235 -2.078 1.00 0.00 C ATOM 84 O GLU A 9 0.822 6.095 -1.200 1.00 0.00 O ATOM 85 CB GLU A 9 1.140 6.594 -4.186 1.00 0.00 C ATOM 86 CG GLU A 9 1.555 6.140 -5.587 1.00 0.00 C ATOM 87 CD GLU A 9 2.981 6.592 -5.911 1.00 0.00 C ATOM 88 OE1 GLU A 9 3.467 7.493 -5.193 1.00 0.00 O ATOM 89 OE2 GLU A 9 3.552 6.027 -6.868 1.00 0.00 O ATOM 0 H GLU A 9 -1.265 6.870 -3.538 1.00 0.00 H new ATOM 0 HA GLU A 9 0.411 4.597 -4.065 1.00 0.00 H new ATOM 0 HB2 GLU A 9 0.550 7.508 -4.256 1.00 0.00 H new ATOM 0 HB3 GLU A 9 2.027 6.832 -3.599 1.00 0.00 H new ATOM 0 HG2 GLU A 9 1.490 5.054 -5.655 1.00 0.00 H new ATOM 0 HG3 GLU A 9 0.864 6.548 -6.325 1.00 0.00 H new ATOM 96 N PHE A 10 1.419 4.033 -1.914 1.00 0.00 N ATOM 97 CA PHE A 10 1.987 3.635 -0.637 1.00 0.00 C ATOM 98 C PHE A 10 3.362 2.990 -0.826 1.00 0.00 C ATOM 99 O PHE A 10 3.680 2.503 -1.909 1.00 0.00 O ATOM 100 CB PHE A 10 1.034 2.606 -0.025 1.00 0.00 C ATOM 101 CG PHE A 10 -0.015 3.209 0.910 1.00 0.00 C ATOM 102 CD1 PHE A 10 -1.118 3.815 0.394 1.00 0.00 C ATOM 103 CD2 PHE A 10 0.154 3.138 2.258 1.00 0.00 C ATOM 104 CE1 PHE A 10 -2.092 4.375 1.263 1.00 0.00 C ATOM 105 CE2 PHE A 10 -0.820 3.698 3.126 1.00 0.00 C ATOM 106 CZ PHE A 10 -1.923 4.304 2.610 1.00 0.00 C ATOM 0 H PHE A 10 1.470 3.322 -2.644 1.00 0.00 H new ATOM 0 HA PHE A 10 2.110 4.508 0.004 1.00 0.00 H new ATOM 0 HB2 PHE A 10 0.526 2.073 -0.829 1.00 0.00 H new ATOM 0 HB3 PHE A 10 1.617 1.869 0.527 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -1.253 3.870 -0.676 1.00 0.00 H new ATOM 0 HD2 PHE A 10 1.029 2.656 2.668 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -2.967 4.857 0.853 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -0.685 3.643 4.196 1.00 0.00 H new ATOM 0 HZ PHE A 10 -2.665 4.729 3.270 1.00 0.00 H new ATOM 116 N VAL A 11 4.141 3.009 0.246 1.00 0.00 N ATOM 117 CA VAL A 11 5.474 2.433 0.212 1.00 0.00 C ATOM 118 C VAL A 11 5.548 1.269 1.203 1.00 0.00 C ATOM 119 O VAL A 11 4.963 1.332 2.284 1.00 0.00 O ATOM 120 CB VAL A 11 6.520 3.516 0.484 1.00 0.00 C ATOM 121 CG1 VAL A 11 7.704 2.951 1.270 1.00 0.00 C ATOM 122 CG2 VAL A 11 6.987 4.166 -0.820 1.00 0.00 C ATOM 0 H VAL A 11 3.874 3.414 1.143 1.00 0.00 H new ATOM 0 HA VAL A 11 5.691 2.032 -0.778 1.00 0.00 H new ATOM 0 HB VAL A 11 6.052 4.288 1.095 1.00 0.00 H new ATOM 0 HG11 VAL A 11 8.432 3.742 1.449 1.00 0.00 H new ATOM 0 HG12 VAL A 11 7.353 2.558 2.224 1.00 0.00 H new ATOM 0 HG13 VAL A 11 8.172 2.150 0.697 1.00 0.00 H new ATOM 0 HG21 VAL A 11 7.730 4.932 -0.599 1.00 0.00 H new ATOM 0 HG22 VAL A 11 7.429 3.408 -1.467 1.00 0.00 H new ATOM 0 HG23 VAL A 11 6.135 4.622 -1.325 1.00 0.00 H new ATOM 132 N ALA A 12 6.271 0.235 0.800 1.00 0.00 N ATOM 133 CA ALA A 12 6.428 -0.941 1.639 1.00 0.00 C ATOM 134 C ALA A 12 7.350 -0.604 2.813 1.00 0.00 C ATOM 135 O ALA A 12 8.512 -0.253 2.613 1.00 0.00 O ATOM 136 CB ALA A 12 6.958 -2.103 0.796 1.00 0.00 C ATOM 0 H ALA A 12 6.755 0.187 -0.097 1.00 0.00 H new ATOM 0 HA ALA A 12 5.467 -1.250 2.052 1.00 0.00 H new ATOM 0 HB1 ALA A 12 7.076 -2.985 1.425 1.00 0.00 H new ATOM 0 HB2 ALA A 12 6.253 -2.321 -0.007 1.00 0.00 H new ATOM 0 HB3 ALA A 12 7.923 -1.831 0.368 1.00 0.00 H new ATOM 142 N ILE A 13 6.797 -0.724 4.011 1.00 0.00 N ATOM 143 CA ILE A 13 7.555 -0.437 5.217 1.00 0.00 C ATOM 144 C ILE A 13 8.740 -1.400 5.311 1.00 0.00 C ATOM 145 O ILE A 13 9.663 -1.181 6.094 1.00 0.00 O ATOM 146 CB ILE A 13 6.642 -0.465 6.444 1.00 0.00 C ATOM 147 CG1 ILE A 13 5.814 -1.751 6.482 1.00 0.00 C ATOM 148 CG2 ILE A 13 5.761 0.785 6.500 1.00 0.00 C ATOM 149 CD1 ILE A 13 5.783 -2.341 7.893 1.00 0.00 C ATOM 0 H ILE A 13 5.833 -1.016 4.172 1.00 0.00 H new ATOM 0 HA ILE A 13 7.966 0.572 5.177 1.00 0.00 H new ATOM 0 HB ILE A 13 7.268 -0.459 7.336 1.00 0.00 H new ATOM 0 HG12 ILE A 13 4.797 -1.543 6.148 1.00 0.00 H new ATOM 0 HG13 ILE A 13 6.235 -2.479 5.789 1.00 0.00 H new ATOM 0 HG21 ILE A 13 5.122 0.740 7.382 1.00 0.00 H new ATOM 0 HG22 ILE A 13 6.392 1.672 6.554 1.00 0.00 H new ATOM 0 HG23 ILE A 13 5.141 0.834 5.605 1.00 0.00 H new ATOM 0 HD11 ILE A 13 5.188 -3.254 7.892 1.00 0.00 H new ATOM 0 HD12 ILE A 13 6.799 -2.570 8.214 1.00 0.00 H new ATOM 0 HD13 ILE A 13 5.340 -1.620 8.579 1.00 0.00 H new ATOM 161 N ALA A 14 8.676 -2.447 4.501 1.00 0.00 N ATOM 162 CA ALA A 14 9.732 -3.445 4.483 1.00 0.00 C ATOM 163 C ALA A 14 9.570 -4.330 3.246 1.00 0.00 C ATOM 164 O ALA A 14 8.645 -4.138 2.457 1.00 0.00 O ATOM 165 CB ALA A 14 9.698 -4.249 5.784 1.00 0.00 C ATOM 0 H ALA A 14 7.909 -2.626 3.853 1.00 0.00 H new ATOM 0 HA ALA A 14 10.710 -2.968 4.421 1.00 0.00 H new ATOM 0 HB1 ALA A 14 10.490 -4.997 5.770 1.00 0.00 H new ATOM 0 HB2 ALA A 14 9.847 -3.578 6.630 1.00 0.00 H new ATOM 0 HB3 ALA A 14 8.732 -4.745 5.880 1.00 0.00 H new ATOM 171 N ASP A 15 10.483 -5.282 3.114 1.00 0.00 N ATOM 172 CA ASP A 15 10.452 -6.198 1.987 1.00 0.00 C ATOM 173 C ASP A 15 9.548 -7.385 2.324 1.00 0.00 C ATOM 174 O ASP A 15 9.696 -8.004 3.376 1.00 0.00 O ATOM 175 CB ASP A 15 11.849 -6.740 1.680 1.00 0.00 C ATOM 176 CG ASP A 15 12.624 -7.257 2.894 1.00 0.00 C ATOM 177 OD1 ASP A 15 12.320 -8.392 3.319 1.00 0.00 O ATOM 178 OD2 ASP A 15 13.502 -6.505 3.369 1.00 0.00 O ATOM 0 H ASP A 15 11.249 -5.438 3.769 1.00 0.00 H new ATOM 0 HA ASP A 15 10.078 -5.653 1.120 1.00 0.00 H new ATOM 0 HB2 ASP A 15 11.757 -7.549 0.955 1.00 0.00 H new ATOM 0 HB3 ASP A 15 12.432 -5.951 1.205 1.00 0.00 H new ATOM 183 N TYR A 16 8.630 -7.667 1.410 1.00 0.00 N ATOM 184 CA TYR A 16 7.702 -8.769 1.597 1.00 0.00 C ATOM 185 C TYR A 16 7.806 -9.774 0.449 1.00 0.00 C ATOM 186 O TYR A 16 8.474 -9.514 -0.551 1.00 0.00 O ATOM 187 CB TYR A 16 6.304 -8.148 1.591 1.00 0.00 C ATOM 188 CG TYR A 16 5.168 -9.173 1.581 1.00 0.00 C ATOM 189 CD1 TYR A 16 4.790 -9.795 2.754 1.00 0.00 C ATOM 190 CD2 TYR A 16 4.521 -9.475 0.400 1.00 0.00 C ATOM 191 CE1 TYR A 16 3.721 -10.760 2.745 1.00 0.00 C ATOM 192 CE2 TYR A 16 3.452 -10.440 0.392 1.00 0.00 C ATOM 193 CZ TYR A 16 3.105 -11.035 1.565 1.00 0.00 C ATOM 194 OH TYR A 16 2.095 -11.946 1.557 1.00 0.00 O ATOM 0 H TYR A 16 8.510 -7.151 0.538 1.00 0.00 H new ATOM 0 HA TYR A 16 7.919 -9.301 2.523 1.00 0.00 H new ATOM 0 HB2 TYR A 16 6.197 -7.511 2.469 1.00 0.00 H new ATOM 0 HB3 TYR A 16 6.207 -7.505 0.716 1.00 0.00 H new ATOM 0 HD1 TYR A 16 5.296 -9.558 3.678 1.00 0.00 H new ATOM 0 HD2 TYR A 16 4.816 -8.988 -0.518 1.00 0.00 H new ATOM 0 HE1 TYR A 16 3.416 -11.254 3.655 1.00 0.00 H new ATOM 0 HE2 TYR A 16 2.937 -10.686 -0.525 1.00 0.00 H new ATOM 0 HH TYR A 16 1.905 -12.216 0.634 1.00 0.00 H new ATOM 204 N ALA A 17 7.136 -10.903 0.630 1.00 0.00 N ATOM 205 CA ALA A 17 7.145 -11.949 -0.378 1.00 0.00 C ATOM 206 C ALA A 17 5.740 -12.543 -0.503 1.00 0.00 C ATOM 207 O ALA A 17 5.007 -12.624 0.482 1.00 0.00 O ATOM 208 CB ALA A 17 8.193 -13.002 -0.013 1.00 0.00 C ATOM 0 H ALA A 17 6.583 -11.116 1.460 1.00 0.00 H new ATOM 0 HA ALA A 17 7.419 -11.541 -1.351 1.00 0.00 H new ATOM 0 HB1 ALA A 17 8.199 -13.787 -0.770 1.00 0.00 H new ATOM 0 HB2 ALA A 17 9.177 -12.535 0.034 1.00 0.00 H new ATOM 0 HB3 ALA A 17 7.951 -13.436 0.957 1.00 0.00 H new ATOM 214 N ALA A 18 5.407 -12.943 -1.721 1.00 0.00 N ATOM 215 CA ALA A 18 4.104 -13.527 -1.987 1.00 0.00 C ATOM 216 C ALA A 18 4.178 -15.042 -1.786 1.00 0.00 C ATOM 217 O ALA A 18 4.972 -15.720 -2.436 1.00 0.00 O ATOM 218 CB ALA A 18 3.653 -13.148 -3.399 1.00 0.00 C ATOM 0 H ALA A 18 6.018 -12.874 -2.535 1.00 0.00 H new ATOM 0 HA ALA A 18 3.360 -13.138 -1.292 1.00 0.00 H new ATOM 0 HB1 ALA A 18 2.675 -13.586 -3.599 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.588 -12.063 -3.481 1.00 0.00 H new ATOM 0 HB3 ALA A 18 4.374 -13.524 -4.125 1.00 0.00 H new ATOM 224 N THR A 19 3.339 -15.529 -0.883 1.00 0.00 N ATOM 225 CA THR A 19 3.299 -16.951 -0.588 1.00 0.00 C ATOM 226 C THR A 19 1.942 -17.539 -0.979 1.00 0.00 C ATOM 227 O THR A 19 1.658 -18.700 -0.688 1.00 0.00 O ATOM 228 CB THR A 19 3.638 -17.136 0.892 1.00 0.00 C ATOM 229 OG1 THR A 19 2.451 -16.738 1.572 1.00 0.00 O ATOM 230 CG2 THR A 19 4.697 -16.145 1.379 1.00 0.00 C ATOM 0 H THR A 19 2.682 -14.964 -0.346 1.00 0.00 H new ATOM 0 HA THR A 19 4.036 -17.498 -1.176 1.00 0.00 H new ATOM 0 HB THR A 19 3.990 -18.154 1.059 1.00 0.00 H new ATOM 0 HG1 THR A 19 2.582 -16.828 2.539 1.00 0.00 H new ATOM 0 HG21 THR A 19 4.900 -16.320 2.435 1.00 0.00 H new ATOM 0 HG22 THR A 19 5.614 -16.281 0.806 1.00 0.00 H new ATOM 0 HG23 THR A 19 4.332 -15.127 1.243 1.00 0.00 H new ATOM 238 N ASP A 20 1.141 -16.711 -1.633 1.00 0.00 N ATOM 239 CA ASP A 20 -0.180 -17.135 -2.067 1.00 0.00 C ATOM 240 C ASP A 20 -0.298 -16.949 -3.581 1.00 0.00 C ATOM 241 O ASP A 20 0.654 -16.525 -4.234 1.00 0.00 O ATOM 242 CB ASP A 20 -1.273 -16.297 -1.401 1.00 0.00 C ATOM 243 CG ASP A 20 -1.594 -16.682 0.044 1.00 0.00 C ATOM 244 OD1 ASP A 20 -0.646 -16.670 0.858 1.00 0.00 O ATOM 245 OD2 ASP A 20 -2.780 -16.981 0.302 1.00 0.00 O ATOM 0 H ASP A 20 1.381 -15.749 -1.873 1.00 0.00 H new ATOM 0 HA ASP A 20 -0.308 -18.181 -1.789 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -0.971 -15.250 -1.423 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -2.184 -16.379 -1.994 1.00 0.00 H new ATOM 250 N GLU A 21 -1.475 -17.277 -4.095 1.00 0.00 N ATOM 251 CA GLU A 21 -1.729 -17.152 -5.520 1.00 0.00 C ATOM 252 C GLU A 21 -2.588 -15.917 -5.799 1.00 0.00 C ATOM 253 O GLU A 21 -3.144 -15.777 -6.888 1.00 0.00 O ATOM 254 CB GLU A 21 -2.391 -18.416 -6.071 1.00 0.00 C ATOM 255 CG GLU A 21 -3.663 -18.755 -5.291 1.00 0.00 C ATOM 256 CD GLU A 21 -4.751 -19.294 -6.222 1.00 0.00 C ATOM 257 OE1 GLU A 21 -4.835 -18.775 -7.356 1.00 0.00 O ATOM 258 OE2 GLU A 21 -5.473 -20.213 -5.779 1.00 0.00 O ATOM 0 H GLU A 21 -2.262 -17.629 -3.550 1.00 0.00 H new ATOM 0 HA GLU A 21 -0.774 -17.029 -6.031 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -2.633 -18.274 -7.124 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -1.692 -19.251 -6.014 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -3.437 -19.495 -4.524 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -4.027 -17.865 -4.778 1.00 0.00 H new ATOM 265 N THR A 22 -2.670 -15.054 -4.798 1.00 0.00 N ATOM 266 CA THR A 22 -3.452 -13.835 -4.922 1.00 0.00 C ATOM 267 C THR A 22 -2.814 -12.707 -4.109 1.00 0.00 C ATOM 268 O THR A 22 -3.516 -11.908 -3.491 1.00 0.00 O ATOM 269 CB THR A 22 -4.889 -14.150 -4.501 1.00 0.00 C ATOM 270 OG1 THR A 22 -4.745 -14.824 -3.253 1.00 0.00 O ATOM 271 CG2 THR A 22 -5.551 -15.187 -5.410 1.00 0.00 C ATOM 0 H THR A 22 -2.208 -15.174 -3.897 1.00 0.00 H new ATOM 0 HA THR A 22 -3.470 -13.480 -5.952 1.00 0.00 H new ATOM 0 HB THR A 22 -5.478 -13.233 -4.507 1.00 0.00 H new ATOM 0 HG1 THR A 22 -5.630 -15.064 -2.907 1.00 0.00 H new ATOM 0 HG21 THR A 22 -6.569 -15.374 -5.067 1.00 0.00 H new ATOM 0 HG22 THR A 22 -5.576 -14.811 -6.433 1.00 0.00 H new ATOM 0 HG23 THR A 22 -4.981 -16.115 -5.378 1.00 0.00 H new ATOM 279 N GLN A 23 -1.489 -12.677 -4.136 1.00 0.00 N ATOM 280 CA GLN A 23 -0.749 -11.660 -3.410 1.00 0.00 C ATOM 281 C GLN A 23 0.306 -11.022 -4.316 1.00 0.00 C ATOM 282 O GLN A 23 0.625 -11.558 -5.376 1.00 0.00 O ATOM 283 CB GLN A 23 -0.108 -12.244 -2.149 1.00 0.00 C ATOM 284 CG GLN A 23 -1.160 -12.508 -1.071 1.00 0.00 C ATOM 285 CD GLN A 23 -0.534 -13.174 0.156 1.00 0.00 C ATOM 286 OE1 GLN A 23 0.652 -13.457 0.203 1.00 0.00 O ATOM 287 NE2 GLN A 23 -1.393 -13.407 1.143 1.00 0.00 N ATOM 0 H GLN A 23 -0.910 -13.341 -4.650 1.00 0.00 H new ATOM 0 HA GLN A 23 -1.448 -10.884 -3.097 1.00 0.00 H new ATOM 0 HB2 GLN A 23 0.407 -13.173 -2.395 1.00 0.00 H new ATOM 0 HB3 GLN A 23 0.645 -11.554 -1.767 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -1.630 -11.569 -0.779 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -1.946 -13.146 -1.474 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -2.373 -13.145 1.039 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -1.072 -13.848 2.005 1.00 0.00 H new ATOM 296 N LEU A 24 0.818 -9.886 -3.866 1.00 0.00 N ATOM 297 CA LEU A 24 1.831 -9.170 -4.623 1.00 0.00 C ATOM 298 C LEU A 24 3.120 -9.098 -3.802 1.00 0.00 C ATOM 299 O LEU A 24 3.076 -8.946 -2.583 1.00 0.00 O ATOM 300 CB LEU A 24 1.304 -7.802 -5.061 1.00 0.00 C ATOM 301 CG LEU A 24 0.194 -7.816 -6.115 1.00 0.00 C ATOM 302 CD1 LEU A 24 -0.172 -6.395 -6.545 1.00 0.00 C ATOM 303 CD2 LEU A 24 0.582 -8.693 -7.307 1.00 0.00 C ATOM 0 H LEU A 24 0.550 -9.444 -2.987 1.00 0.00 H new ATOM 0 HA LEU A 24 2.068 -9.705 -5.543 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.934 -7.278 -4.180 1.00 0.00 H new ATOM 0 HB3 LEU A 24 2.140 -7.220 -5.450 1.00 0.00 H new ATOM 0 HG LEU A 24 -0.697 -8.256 -5.667 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -0.963 -6.434 -7.294 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -0.520 -5.831 -5.679 1.00 0.00 H new ATOM 0 HD13 LEU A 24 0.705 -5.906 -6.968 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -0.223 -8.686 -8.041 1.00 0.00 H new ATOM 0 HD22 LEU A 24 1.493 -8.305 -7.763 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.754 -9.714 -6.967 1.00 0.00 H new ATOM 315 N SER A 25 4.238 -9.211 -4.505 1.00 0.00 N ATOM 316 CA SER A 25 5.537 -9.161 -3.856 1.00 0.00 C ATOM 317 C SER A 25 6.251 -7.856 -4.215 1.00 0.00 C ATOM 318 O SER A 25 6.362 -7.508 -5.389 1.00 0.00 O ATOM 319 CB SER A 25 6.397 -10.363 -4.253 1.00 0.00 C ATOM 320 OG SER A 25 6.391 -10.582 -5.661 1.00 0.00 O ATOM 0 H SER A 25 4.271 -9.337 -5.517 1.00 0.00 H new ATOM 0 HA SER A 25 5.383 -9.199 -2.778 1.00 0.00 H new ATOM 0 HB2 SER A 25 7.421 -10.203 -3.915 1.00 0.00 H new ATOM 0 HB3 SER A 25 6.029 -11.255 -3.746 1.00 0.00 H new ATOM 0 HG SER A 25 6.442 -9.721 -6.126 1.00 0.00 H new ATOM 326 N PHE A 26 6.716 -7.170 -3.181 1.00 0.00 N ATOM 327 CA PHE A 26 7.416 -5.911 -3.372 1.00 0.00 C ATOM 328 C PHE A 26 8.627 -5.811 -2.443 1.00 0.00 C ATOM 329 O PHE A 26 8.884 -6.717 -1.652 1.00 0.00 O ATOM 330 CB PHE A 26 6.429 -4.794 -3.026 1.00 0.00 C ATOM 331 CG PHE A 26 5.445 -5.155 -1.912 1.00 0.00 C ATOM 332 CD1 PHE A 26 5.843 -5.111 -0.612 1.00 0.00 C ATOM 333 CD2 PHE A 26 4.172 -5.522 -2.221 1.00 0.00 C ATOM 334 CE1 PHE A 26 4.930 -5.447 0.422 1.00 0.00 C ATOM 335 CE2 PHE A 26 3.259 -5.857 -1.187 1.00 0.00 C ATOM 336 CZ PHE A 26 3.657 -5.813 0.113 1.00 0.00 C ATOM 0 H PHE A 26 6.622 -7.462 -2.208 1.00 0.00 H new ATOM 0 HA PHE A 26 7.773 -5.835 -4.399 1.00 0.00 H new ATOM 0 HB2 PHE A 26 6.989 -3.908 -2.728 1.00 0.00 H new ATOM 0 HB3 PHE A 26 5.867 -4.530 -3.922 1.00 0.00 H new ATOM 0 HD1 PHE A 26 6.854 -4.820 -0.366 1.00 0.00 H new ATOM 0 HD2 PHE A 26 3.856 -5.558 -3.253 1.00 0.00 H new ATOM 0 HE1 PHE A 26 5.246 -5.412 1.454 1.00 0.00 H new ATOM 0 HE2 PHE A 26 2.248 -6.147 -1.433 1.00 0.00 H new ATOM 0 HZ PHE A 26 2.962 -6.069 0.900 1.00 0.00 H new ATOM 346 N LEU A 27 9.340 -4.701 -2.570 1.00 0.00 N ATOM 347 CA LEU A 27 10.518 -4.471 -1.752 1.00 0.00 C ATOM 348 C LEU A 27 10.353 -3.157 -0.986 1.00 0.00 C ATOM 349 O LEU A 27 9.765 -2.205 -1.498 1.00 0.00 O ATOM 350 CB LEU A 27 11.785 -4.528 -2.609 1.00 0.00 C ATOM 351 CG LEU A 27 12.804 -3.411 -2.375 1.00 0.00 C ATOM 352 CD1 LEU A 27 13.575 -3.636 -1.073 1.00 0.00 C ATOM 353 CD2 LEU A 27 13.738 -3.261 -3.577 1.00 0.00 C ATOM 0 H LEU A 27 9.124 -3.951 -3.227 1.00 0.00 H new ATOM 0 HA LEU A 27 10.627 -5.262 -1.010 1.00 0.00 H new ATOM 0 HB2 LEU A 27 12.277 -5.484 -2.432 1.00 0.00 H new ATOM 0 HB3 LEU A 27 11.491 -4.510 -3.658 1.00 0.00 H new ATOM 0 HG LEU A 27 12.263 -2.471 -2.269 1.00 0.00 H new ATOM 0 HD11 LEU A 27 14.293 -2.828 -0.931 1.00 0.00 H new ATOM 0 HD12 LEU A 27 12.878 -3.654 -0.236 1.00 0.00 H new ATOM 0 HD13 LEU A 27 14.105 -4.587 -1.124 1.00 0.00 H new ATOM 0 HD21 LEU A 27 14.452 -2.461 -3.385 1.00 0.00 H new ATOM 0 HD22 LEU A 27 14.275 -4.196 -3.739 1.00 0.00 H new ATOM 0 HD23 LEU A 27 13.153 -3.020 -4.465 1.00 0.00 H new ATOM 365 N ARG A 28 10.882 -3.146 0.229 1.00 0.00 N ATOM 366 CA ARG A 28 10.800 -1.965 1.070 1.00 0.00 C ATOM 367 C ARG A 28 11.111 -0.709 0.254 1.00 0.00 C ATOM 368 O ARG A 28 12.260 -0.472 -0.115 1.00 0.00 O ATOM 369 CB ARG A 28 11.778 -2.056 2.244 1.00 0.00 C ATOM 370 CG ARG A 28 11.488 -0.973 3.285 1.00 0.00 C ATOM 371 CD ARG A 28 12.480 -1.050 4.447 1.00 0.00 C ATOM 372 NE ARG A 28 12.975 0.304 4.781 1.00 0.00 N ATOM 373 CZ ARG A 28 12.305 1.184 5.536 1.00 0.00 C ATOM 374 NH1 ARG A 28 11.107 0.858 6.041 1.00 0.00 N ATOM 375 NH2 ARG A 28 12.832 2.391 5.787 1.00 0.00 N ATOM 0 H ARG A 28 11.369 -3.937 0.651 1.00 0.00 H new ATOM 0 HA ARG A 28 9.784 -1.907 1.461 1.00 0.00 H new ATOM 0 HB2 ARG A 28 11.705 -3.040 2.708 1.00 0.00 H new ATOM 0 HB3 ARG A 28 12.800 -1.951 1.880 1.00 0.00 H new ATOM 0 HG2 ARG A 28 11.545 0.010 2.818 1.00 0.00 H new ATOM 0 HG3 ARG A 28 10.472 -1.088 3.662 1.00 0.00 H new ATOM 0 HD2 ARG A 28 11.999 -1.495 5.318 1.00 0.00 H new ATOM 0 HD3 ARG A 28 13.316 -1.696 4.180 1.00 0.00 H new ATOM 0 HE ARG A 28 13.884 0.585 4.413 1.00 0.00 H new ATOM 0 HH11 ARG A 28 10.706 -0.060 5.850 1.00 0.00 H new ATOM 0 HH12 ARG A 28 10.596 1.528 6.616 1.00 0.00 H new ATOM 0 HH21 ARG A 28 13.744 2.639 5.403 1.00 0.00 H new ATOM 0 HH22 ARG A 28 12.321 3.061 6.362 1.00 0.00 H new ATOM 389 N GLY A 29 10.065 0.063 -0.004 1.00 0.00 N ATOM 390 CA GLY A 29 10.212 1.289 -0.770 1.00 0.00 C ATOM 391 C GLY A 29 9.300 1.280 -1.999 1.00 0.00 C ATOM 392 O GLY A 29 8.762 2.317 -2.385 1.00 0.00 O ATOM 0 H GLY A 29 9.113 -0.137 0.304 1.00 0.00 H new ATOM 0 HA2 GLY A 29 9.972 2.146 -0.141 1.00 0.00 H new ATOM 0 HA3 GLY A 29 11.250 1.404 -1.083 1.00 0.00 H new ATOM 396 N GLU A 30 9.153 0.098 -2.579 1.00 0.00 N ATOM 397 CA GLU A 30 8.316 -0.059 -3.756 1.00 0.00 C ATOM 398 C GLU A 30 7.001 0.703 -3.578 1.00 0.00 C ATOM 399 O GLU A 30 6.355 0.599 -2.536 1.00 0.00 O ATOM 400 CB GLU A 30 8.056 -1.538 -4.050 1.00 0.00 C ATOM 401 CG GLU A 30 8.966 -2.042 -5.172 1.00 0.00 C ATOM 402 CD GLU A 30 8.146 -2.475 -6.390 1.00 0.00 C ATOM 403 OE1 GLU A 30 7.454 -3.509 -6.270 1.00 0.00 O ATOM 404 OE2 GLU A 30 8.230 -1.761 -7.413 1.00 0.00 O ATOM 0 H GLU A 30 9.600 -0.760 -2.256 1.00 0.00 H new ATOM 0 HA GLU A 30 8.844 0.361 -4.612 1.00 0.00 H new ATOM 0 HB2 GLU A 30 8.224 -2.127 -3.148 1.00 0.00 H new ATOM 0 HB3 GLU A 30 7.013 -1.678 -4.332 1.00 0.00 H new ATOM 0 HG2 GLU A 30 9.664 -1.256 -5.460 1.00 0.00 H new ATOM 0 HG3 GLU A 30 9.562 -2.881 -4.813 1.00 0.00 H new ATOM 411 N LYS A 31 6.645 1.453 -4.610 1.00 0.00 N ATOM 412 CA LYS A 31 5.419 2.233 -4.581 1.00 0.00 C ATOM 413 C LYS A 31 4.234 1.326 -4.919 1.00 0.00 C ATOM 414 O LYS A 31 4.027 0.976 -6.080 1.00 0.00 O ATOM 415 CB LYS A 31 5.539 3.454 -5.494 1.00 0.00 C ATOM 416 CG LYS A 31 6.396 4.543 -4.845 1.00 0.00 C ATOM 417 CD LYS A 31 7.881 4.320 -5.139 1.00 0.00 C ATOM 418 CE LYS A 31 8.751 4.855 -4.000 1.00 0.00 C ATOM 419 NZ LYS A 31 9.386 6.134 -4.390 1.00 0.00 N ATOM 0 H LYS A 31 7.184 1.537 -5.472 1.00 0.00 H new ATOM 0 HA LYS A 31 5.243 2.628 -3.581 1.00 0.00 H new ATOM 0 HB2 LYS A 31 5.980 3.159 -6.446 1.00 0.00 H new ATOM 0 HB3 LYS A 31 4.547 3.849 -5.711 1.00 0.00 H new ATOM 0 HG2 LYS A 31 6.091 5.521 -5.217 1.00 0.00 H new ATOM 0 HG3 LYS A 31 6.231 4.546 -3.768 1.00 0.00 H new ATOM 0 HD2 LYS A 31 8.072 3.256 -5.279 1.00 0.00 H new ATOM 0 HD3 LYS A 31 8.150 4.817 -6.071 1.00 0.00 H new ATOM 0 HE2 LYS A 31 8.143 5.001 -3.108 1.00 0.00 H new ATOM 0 HE3 LYS A 31 9.518 4.124 -3.746 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 9.973 6.483 -3.606 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 9.982 5.984 -5.229 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 8.649 6.834 -4.610 1.00 0.00 H new ATOM 433 N ILE A 32 3.488 0.970 -3.884 1.00 0.00 N ATOM 434 CA ILE A 32 2.329 0.110 -4.056 1.00 0.00 C ATOM 435 C ILE A 32 1.075 0.975 -4.198 1.00 0.00 C ATOM 436 O ILE A 32 0.826 1.854 -3.375 1.00 0.00 O ATOM 437 CB ILE A 32 2.247 -0.912 -2.921 1.00 0.00 C ATOM 438 CG1 ILE A 32 3.639 -1.408 -2.528 1.00 0.00 C ATOM 439 CG2 ILE A 32 1.310 -2.064 -3.288 1.00 0.00 C ATOM 440 CD1 ILE A 32 4.217 -2.330 -3.603 1.00 0.00 C ATOM 0 H ILE A 32 3.663 1.262 -2.922 1.00 0.00 H new ATOM 0 HA ILE A 32 2.419 -0.474 -4.972 1.00 0.00 H new ATOM 0 HB ILE A 32 1.823 -0.418 -2.047 1.00 0.00 H new ATOM 0 HG12 ILE A 32 4.303 -0.557 -2.379 1.00 0.00 H new ATOM 0 HG13 ILE A 32 3.584 -1.940 -1.578 1.00 0.00 H new ATOM 0 HG21 ILE A 32 1.269 -2.777 -2.464 1.00 0.00 H new ATOM 0 HG22 ILE A 32 0.311 -1.673 -3.479 1.00 0.00 H new ATOM 0 HG23 ILE A 32 1.681 -2.564 -4.182 1.00 0.00 H new ATOM 0 HD11 ILE A 32 5.207 -2.668 -3.298 1.00 0.00 H new ATOM 0 HD12 ILE A 32 3.563 -3.192 -3.733 1.00 0.00 H new ATOM 0 HD13 ILE A 32 4.293 -1.787 -4.545 1.00 0.00 H new ATOM 452 N LEU A 33 0.318 0.694 -5.249 1.00 0.00 N ATOM 453 CA LEU A 33 -0.905 1.435 -5.509 1.00 0.00 C ATOM 454 C LEU A 33 -2.076 0.738 -4.814 1.00 0.00 C ATOM 455 O LEU A 33 -2.394 -0.409 -5.126 1.00 0.00 O ATOM 456 CB LEU A 33 -1.107 1.623 -7.014 1.00 0.00 C ATOM 457 CG LEU A 33 -1.397 3.052 -7.478 1.00 0.00 C ATOM 458 CD1 LEU A 33 -2.694 3.577 -6.858 1.00 0.00 C ATOM 459 CD2 LEU A 33 -0.210 3.974 -7.190 1.00 0.00 C ATOM 0 H LEU A 33 0.528 -0.036 -5.930 1.00 0.00 H new ATOM 0 HA LEU A 33 -0.838 2.440 -5.091 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -0.213 1.270 -7.528 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -1.931 0.984 -7.333 1.00 0.00 H new ATOM 0 HG LEU A 33 -1.539 3.038 -8.559 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -2.877 4.594 -7.204 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -3.525 2.937 -7.156 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -2.605 3.574 -5.772 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -0.443 4.983 -7.530 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -0.012 3.988 -6.118 1.00 0.00 H new ATOM 0 HD23 LEU A 33 0.671 3.608 -7.717 1.00 0.00 H new ATOM 471 N ILE A 34 -2.686 1.460 -3.886 1.00 0.00 N ATOM 472 CA ILE A 34 -3.816 0.925 -3.144 1.00 0.00 C ATOM 473 C ILE A 34 -5.116 1.332 -3.840 1.00 0.00 C ATOM 474 O ILE A 34 -5.532 2.487 -3.761 1.00 0.00 O ATOM 475 CB ILE A 34 -3.744 1.352 -1.677 1.00 0.00 C ATOM 476 CG1 ILE A 34 -2.365 1.051 -1.085 1.00 0.00 C ATOM 477 CG2 ILE A 34 -4.869 0.711 -0.863 1.00 0.00 C ATOM 478 CD1 ILE A 34 -1.894 -0.350 -1.478 1.00 0.00 C ATOM 0 H ILE A 34 -2.420 2.411 -3.631 1.00 0.00 H new ATOM 0 HA ILE A 34 -3.786 -0.165 -3.137 1.00 0.00 H new ATOM 0 HB ILE A 34 -3.887 2.432 -1.629 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -1.646 1.792 -1.434 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -2.406 1.134 0.001 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -4.794 1.031 0.176 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -5.833 1.018 -1.269 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -4.783 -0.374 -0.915 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -0.912 -0.539 -1.045 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -2.603 -1.090 -1.106 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -1.831 -0.421 -2.564 1.00 0.00 H new ATOM 490 N LEU A 35 -5.722 0.361 -4.507 1.00 0.00 N ATOM 491 CA LEU A 35 -6.967 0.603 -5.216 1.00 0.00 C ATOM 492 C LEU A 35 -8.126 0.603 -4.218 1.00 0.00 C ATOM 493 O LEU A 35 -8.773 1.629 -4.013 1.00 0.00 O ATOM 494 CB LEU A 35 -7.138 -0.402 -6.357 1.00 0.00 C ATOM 495 CG LEU A 35 -6.068 -0.364 -7.450 1.00 0.00 C ATOM 496 CD1 LEU A 35 -5.783 1.074 -7.889 1.00 0.00 C ATOM 497 CD2 LEU A 35 -4.798 -1.088 -7.000 1.00 0.00 C ATOM 0 H LEU A 35 -5.374 -0.596 -4.571 1.00 0.00 H new ATOM 0 HA LEU A 35 -6.952 1.586 -5.687 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -7.159 -1.405 -5.931 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -8.110 -0.233 -6.821 1.00 0.00 H new ATOM 0 HG LEU A 35 -6.451 -0.897 -8.321 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -5.019 1.072 -8.666 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -6.696 1.523 -8.279 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -5.430 1.652 -7.035 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -4.054 -1.046 -7.795 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -4.402 -0.606 -6.106 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -5.032 -2.129 -6.777 1.00 0.00 H new ATOM 509 N ARG A 36 -8.353 -0.558 -3.623 1.00 0.00 N ATOM 510 CA ARG A 36 -9.423 -0.705 -2.651 1.00 0.00 C ATOM 511 C ARG A 36 -8.880 -1.296 -1.349 1.00 0.00 C ATOM 512 O ARG A 36 -8.020 -2.175 -1.373 1.00 0.00 O ATOM 513 CB ARG A 36 -10.535 -1.609 -3.188 1.00 0.00 C ATOM 514 CG ARG A 36 -11.914 -1.020 -2.885 1.00 0.00 C ATOM 515 CD ARG A 36 -12.987 -1.650 -3.775 1.00 0.00 C ATOM 516 NE ARG A 36 -14.175 -0.770 -3.836 1.00 0.00 N ATOM 517 CZ ARG A 36 -15.278 -1.044 -4.546 1.00 0.00 C ATOM 518 NH1 ARG A 36 -15.351 -2.176 -5.260 1.00 0.00 N ATOM 519 NH2 ARG A 36 -16.308 -0.187 -4.543 1.00 0.00 N ATOM 0 H ARG A 36 -7.814 -1.407 -3.795 1.00 0.00 H new ATOM 0 HA ARG A 36 -9.836 0.286 -2.460 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -10.418 -1.735 -4.264 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -10.452 -2.599 -2.740 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -12.162 -1.187 -1.837 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -11.895 0.059 -3.041 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -12.591 -1.810 -4.778 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -13.268 -2.628 -3.383 1.00 0.00 H new ATOM 0 HE ARG A 36 -14.153 0.100 -3.304 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -14.567 -2.829 -5.263 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -16.190 -2.385 -5.800 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -16.253 0.675 -4.000 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -17.147 -0.396 -5.084 1.00 0.00 H new ATOM 533 N GLN A 37 -9.404 -0.790 -0.242 1.00 0.00 N ATOM 534 CA GLN A 37 -8.982 -1.257 1.067 1.00 0.00 C ATOM 535 C GLN A 37 -9.673 -2.579 1.408 1.00 0.00 C ATOM 536 O GLN A 37 -9.254 -3.285 2.323 1.00 0.00 O ATOM 537 CB GLN A 37 -9.258 -0.202 2.141 1.00 0.00 C ATOM 538 CG GLN A 37 -8.278 0.967 2.025 1.00 0.00 C ATOM 539 CD GLN A 37 -8.403 1.908 3.225 1.00 0.00 C ATOM 540 OE1 GLN A 37 -9.487 2.264 3.658 1.00 0.00 O ATOM 541 NE2 GLN A 37 -7.236 2.291 3.737 1.00 0.00 N ATOM 0 H GLN A 37 -10.117 -0.061 -0.225 1.00 0.00 H new ATOM 0 HA GLN A 37 -7.906 -1.428 1.040 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -10.280 0.164 2.042 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -9.175 -0.654 3.130 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -7.259 0.587 1.961 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -8.471 1.518 1.105 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -6.364 1.956 3.327 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -7.213 2.920 4.540 1.00 0.00 H new ATOM 550 N THR A 38 -10.721 -2.873 0.652 1.00 0.00 N ATOM 551 CA THR A 38 -11.475 -4.098 0.862 1.00 0.00 C ATOM 552 C THR A 38 -12.136 -4.087 2.242 1.00 0.00 C ATOM 553 O THR A 38 -13.338 -3.856 2.357 1.00 0.00 O ATOM 554 CB THR A 38 -10.525 -5.279 0.652 1.00 0.00 C ATOM 555 OG1 THR A 38 -10.139 -5.175 -0.715 1.00 0.00 O ATOM 556 CG2 THR A 38 -11.242 -6.628 0.736 1.00 0.00 C ATOM 0 H THR A 38 -11.066 -2.284 -0.106 1.00 0.00 H new ATOM 0 HA THR A 38 -12.292 -4.188 0.146 1.00 0.00 H new ATOM 0 HB THR A 38 -9.730 -5.243 1.397 1.00 0.00 H new ATOM 0 HG1 THR A 38 -9.284 -5.634 -0.849 1.00 0.00 H new ATOM 0 HG21 THR A 38 -10.523 -7.432 0.580 1.00 0.00 H new ATOM 0 HG22 THR A 38 -11.700 -6.736 1.719 1.00 0.00 H new ATOM 0 HG23 THR A 38 -12.014 -6.678 -0.031 1.00 0.00 H new ATOM 564 N THR A 39 -11.320 -4.341 3.255 1.00 0.00 N ATOM 565 CA THR A 39 -11.811 -4.363 4.623 1.00 0.00 C ATOM 566 C THR A 39 -11.023 -3.378 5.488 1.00 0.00 C ATOM 567 O THR A 39 -11.557 -2.354 5.913 1.00 0.00 O ATOM 568 CB THR A 39 -11.739 -5.806 5.127 1.00 0.00 C ATOM 569 OG1 THR A 39 -10.351 -6.124 5.075 1.00 0.00 O ATOM 570 CG2 THR A 39 -12.385 -6.798 4.157 1.00 0.00 C ATOM 0 H THR A 39 -10.323 -4.533 3.156 1.00 0.00 H new ATOM 0 HA THR A 39 -12.849 -4.036 4.676 1.00 0.00 H new ATOM 0 HB THR A 39 -12.229 -5.876 6.098 1.00 0.00 H new ATOM 0 HG1 THR A 39 -10.214 -7.043 5.387 1.00 0.00 H new ATOM 0 HG21 THR A 39 -12.307 -7.807 4.562 1.00 0.00 H new ATOM 0 HG22 THR A 39 -13.436 -6.542 4.021 1.00 0.00 H new ATOM 0 HG23 THR A 39 -11.873 -6.753 3.196 1.00 0.00 H new ATOM 578 N ALA A 40 -9.765 -3.721 5.724 1.00 0.00 N ATOM 579 CA ALA A 40 -8.899 -2.880 6.532 1.00 0.00 C ATOM 580 C ALA A 40 -7.600 -3.631 6.831 1.00 0.00 C ATOM 581 O ALA A 40 -6.535 -3.023 6.927 1.00 0.00 O ATOM 582 CB ALA A 40 -9.636 -2.460 7.805 1.00 0.00 C ATOM 0 H ALA A 40 -9.325 -4.570 5.370 1.00 0.00 H new ATOM 0 HA ALA A 40 -8.637 -1.970 5.993 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -8.985 -1.829 8.411 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -10.535 -1.904 7.538 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -9.913 -3.347 8.374 1.00 0.00 H new ATOM 588 N ASP A 41 -7.731 -4.942 6.970 1.00 0.00 N ATOM 589 CA ASP A 41 -6.581 -5.783 7.257 1.00 0.00 C ATOM 590 C ASP A 41 -5.933 -6.218 5.941 1.00 0.00 C ATOM 591 O ASP A 41 -4.730 -6.471 5.892 1.00 0.00 O ATOM 592 CB ASP A 41 -6.996 -7.043 8.019 1.00 0.00 C ATOM 593 CG ASP A 41 -6.061 -7.446 9.161 1.00 0.00 C ATOM 594 OD1 ASP A 41 -5.428 -6.528 9.727 1.00 0.00 O ATOM 595 OD2 ASP A 41 -6.000 -8.662 9.443 1.00 0.00 O ATOM 0 H ASP A 41 -8.616 -5.443 6.889 1.00 0.00 H new ATOM 0 HA ASP A 41 -5.885 -5.207 7.866 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -7.996 -6.891 8.425 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -7.061 -7.871 7.313 1.00 0.00 H new ATOM 600 N TRP A 42 -6.758 -6.293 4.908 1.00 0.00 N ATOM 601 CA TRP A 42 -6.280 -6.694 3.596 1.00 0.00 C ATOM 602 C TRP A 42 -6.667 -5.601 2.598 1.00 0.00 C ATOM 603 O TRP A 42 -7.828 -5.200 2.529 1.00 0.00 O ATOM 604 CB TRP A 42 -6.822 -8.072 3.212 1.00 0.00 C ATOM 605 CG TRP A 42 -6.188 -9.228 3.988 1.00 0.00 C ATOM 606 CD1 TRP A 42 -6.590 -9.760 5.151 1.00 0.00 C ATOM 607 CD2 TRP A 42 -5.016 -9.979 3.607 1.00 0.00 C ATOM 608 NE1 TRP A 42 -5.765 -10.794 5.546 1.00 0.00 N ATOM 609 CE2 TRP A 42 -4.778 -10.931 4.577 1.00 0.00 C ATOM 610 CE3 TRP A 42 -4.184 -9.857 2.480 1.00 0.00 C ATOM 611 CZ2 TRP A 42 -3.710 -11.835 4.518 1.00 0.00 C ATOM 612 CZ3 TRP A 42 -3.121 -10.768 2.436 1.00 0.00 C ATOM 613 CH2 TRP A 42 -2.868 -11.732 3.405 1.00 0.00 C ATOM 0 H TRP A 42 -7.755 -6.083 4.953 1.00 0.00 H new ATOM 0 HA TRP A 42 -5.195 -6.798 3.596 1.00 0.00 H new ATOM 0 HB2 TRP A 42 -7.900 -8.086 3.376 1.00 0.00 H new ATOM 0 HB3 TRP A 42 -6.659 -8.231 2.146 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -7.451 -9.422 5.709 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -5.862 -11.354 6.393 1.00 0.00 H new ATOM 0 HE3 TRP A 42 -4.351 -9.119 1.709 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -3.545 -12.572 5.290 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 -2.451 -10.718 1.590 1.00 0.00 H new ATOM 0 HH2 TRP A 42 -2.025 -12.399 3.299 1.00 0.00 H new ATOM 624 N TRP A 43 -5.672 -5.149 1.848 1.00 0.00 N ATOM 625 CA TRP A 43 -5.893 -4.110 0.857 1.00 0.00 C ATOM 626 C TRP A 43 -5.687 -4.726 -0.528 1.00 0.00 C ATOM 627 O TRP A 43 -4.998 -5.736 -0.666 1.00 0.00 O ATOM 628 CB TRP A 43 -4.988 -2.904 1.115 1.00 0.00 C ATOM 629 CG TRP A 43 -5.312 -2.148 2.405 1.00 0.00 C ATOM 630 CD1 TRP A 43 -6.272 -2.416 3.300 1.00 0.00 C ATOM 631 CD2 TRP A 43 -4.631 -0.980 2.911 1.00 0.00 C ATOM 632 NE1 TRP A 43 -6.260 -1.511 4.342 1.00 0.00 N ATOM 633 CE2 TRP A 43 -5.231 -0.609 4.097 1.00 0.00 C ATOM 634 CE3 TRP A 43 -3.545 -0.260 2.383 1.00 0.00 C ATOM 635 CZ2 TRP A 43 -4.814 0.491 4.856 1.00 0.00 C ATOM 636 CZ3 TRP A 43 -3.141 0.838 3.153 1.00 0.00 C ATOM 637 CH2 TRP A 43 -3.734 1.223 4.349 1.00 0.00 C ATOM 0 H TRP A 43 -4.710 -5.484 1.907 1.00 0.00 H new ATOM 0 HA TRP A 43 -6.912 -3.728 0.920 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -3.952 -3.242 1.154 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -5.067 -2.216 0.273 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -6.968 -3.237 3.217 1.00 0.00 H new ATOM 0 HE1 TRP A 43 -6.890 -1.505 5.144 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -3.061 -0.532 1.457 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -5.299 0.760 5.783 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -2.311 1.426 2.792 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -3.363 2.084 4.885 1.00 0.00 H new ATOM 648 N TRP A 44 -6.298 -4.093 -1.519 1.00 0.00 N ATOM 649 CA TRP A 44 -6.191 -4.567 -2.888 1.00 0.00 C ATOM 650 C TRP A 44 -5.322 -3.575 -3.665 1.00 0.00 C ATOM 651 O TRP A 44 -5.685 -2.409 -3.811 1.00 0.00 O ATOM 652 CB TRP A 44 -7.574 -4.765 -3.510 1.00 0.00 C ATOM 653 CG TRP A 44 -7.544 -5.095 -5.004 1.00 0.00 C ATOM 654 CD1 TRP A 44 -7.762 -4.268 -6.036 1.00 0.00 C ATOM 655 CD2 TRP A 44 -7.269 -6.382 -5.595 1.00 0.00 C ATOM 656 NE1 TRP A 44 -7.648 -4.926 -7.244 1.00 0.00 N ATOM 657 CE2 TRP A 44 -7.339 -6.253 -6.967 1.00 0.00 C ATOM 658 CE3 TRP A 44 -6.971 -7.616 -4.990 1.00 0.00 C ATOM 659 CZ2 TRP A 44 -7.124 -7.318 -7.850 1.00 0.00 C ATOM 660 CZ3 TRP A 44 -6.759 -8.670 -5.886 1.00 0.00 C ATOM 661 CH2 TRP A 44 -6.826 -8.556 -7.270 1.00 0.00 C ATOM 0 H TRP A 44 -6.869 -3.256 -1.401 1.00 0.00 H new ATOM 0 HA TRP A 44 -5.715 -5.547 -2.921 1.00 0.00 H new ATOM 0 HB2 TRP A 44 -8.087 -5.568 -2.981 1.00 0.00 H new ATOM 0 HB3 TRP A 44 -8.161 -3.859 -3.360 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -7.997 -3.219 -5.935 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -7.768 -4.514 -8.170 1.00 0.00 H new ATOM 0 HE3 TRP A 44 -6.911 -7.740 -3.919 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -7.185 -7.191 -8.921 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -6.527 -9.641 -5.473 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -6.649 -9.419 -7.895 1.00 0.00 H new ATOM 672 N GLY A 45 -4.192 -4.074 -4.143 1.00 0.00 N ATOM 673 CA GLY A 45 -3.269 -3.247 -4.901 1.00 0.00 C ATOM 674 C GLY A 45 -3.153 -3.736 -6.345 1.00 0.00 C ATOM 675 O GLY A 45 -3.821 -4.693 -6.736 1.00 0.00 O ATOM 0 H GLY A 45 -3.894 -5.042 -4.020 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -3.610 -2.212 -4.890 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -2.287 -3.264 -4.428 1.00 0.00 H new ATOM 679 N GLU A 46 -2.301 -3.058 -7.100 1.00 0.00 N ATOM 680 CA GLU A 46 -2.089 -3.412 -8.493 1.00 0.00 C ATOM 681 C GLU A 46 -0.610 -3.270 -8.857 1.00 0.00 C ATOM 682 O GLU A 46 -0.040 -2.186 -8.744 1.00 0.00 O ATOM 683 CB GLU A 46 -2.965 -2.561 -9.414 1.00 0.00 C ATOM 684 CG GLU A 46 -2.731 -2.924 -10.882 1.00 0.00 C ATOM 685 CD GLU A 46 -3.559 -2.029 -11.807 1.00 0.00 C ATOM 686 OE1 GLU A 46 -4.759 -1.857 -11.504 1.00 0.00 O ATOM 687 OE2 GLU A 46 -2.973 -1.538 -12.796 1.00 0.00 O ATOM 0 H GLU A 46 -1.749 -2.265 -6.773 1.00 0.00 H new ATOM 0 HA GLU A 46 -2.379 -4.454 -8.632 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -4.015 -2.709 -9.162 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -2.745 -1.505 -9.257 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -1.673 -2.821 -11.122 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -2.995 -3.968 -11.049 1.00 0.00 H new ATOM 694 N ARG A 47 -0.030 -4.381 -9.288 1.00 0.00 N ATOM 695 CA ARG A 47 1.372 -4.393 -9.670 1.00 0.00 C ATOM 696 C ARG A 47 1.516 -4.121 -11.169 1.00 0.00 C ATOM 697 O ARG A 47 0.535 -3.817 -11.846 1.00 0.00 O ATOM 698 CB ARG A 47 2.021 -5.738 -9.339 1.00 0.00 C ATOM 699 CG ARG A 47 2.654 -5.713 -7.946 1.00 0.00 C ATOM 700 CD ARG A 47 4.130 -5.319 -8.022 1.00 0.00 C ATOM 701 NE ARG A 47 4.256 -3.849 -8.143 1.00 0.00 N ATOM 702 CZ ARG A 47 5.378 -3.219 -8.516 1.00 0.00 C ATOM 703 NH1 ARG A 47 6.478 -3.926 -8.807 1.00 0.00 N ATOM 704 NH2 ARG A 47 5.400 -1.882 -8.599 1.00 0.00 N ATOM 0 H ARG A 47 -0.505 -5.279 -9.381 1.00 0.00 H new ATOM 0 HA ARG A 47 1.877 -3.609 -9.105 1.00 0.00 H new ATOM 0 HB2 ARG A 47 1.273 -6.529 -9.388 1.00 0.00 H new ATOM 0 HB3 ARG A 47 2.782 -5.972 -10.084 1.00 0.00 H new ATOM 0 HG2 ARG A 47 2.118 -5.007 -7.312 1.00 0.00 H new ATOM 0 HG3 ARG A 47 2.559 -6.695 -7.482 1.00 0.00 H new ATOM 0 HD2 ARG A 47 4.654 -5.665 -7.131 1.00 0.00 H new ATOM 0 HD3 ARG A 47 4.601 -5.804 -8.877 1.00 0.00 H new ATOM 0 HE ARG A 47 3.437 -3.280 -7.929 1.00 0.00 H new ATOM 0 HH11 ARG A 47 6.461 -4.944 -8.745 1.00 0.00 H new ATOM 0 HH12 ARG A 47 7.332 -3.446 -9.091 1.00 0.00 H new ATOM 0 HH21 ARG A 47 4.562 -1.343 -8.378 1.00 0.00 H new ATOM 0 HH22 ARG A 47 6.254 -1.403 -8.883 1.00 0.00 H new ATOM 718 N ALA A 48 2.748 -4.240 -11.644 1.00 0.00 N ATOM 719 CA ALA A 48 3.033 -4.010 -13.050 1.00 0.00 C ATOM 720 C ALA A 48 2.283 -5.043 -13.893 1.00 0.00 C ATOM 721 O ALA A 48 2.697 -6.198 -13.979 1.00 0.00 O ATOM 722 CB ALA A 48 4.545 -4.057 -13.278 1.00 0.00 C ATOM 0 H ALA A 48 3.559 -4.493 -11.080 1.00 0.00 H new ATOM 0 HA ALA A 48 2.688 -3.022 -13.356 1.00 0.00 H new ATOM 0 HB1 ALA A 48 4.759 -3.885 -14.333 1.00 0.00 H new ATOM 0 HB2 ALA A 48 5.028 -3.285 -12.679 1.00 0.00 H new ATOM 0 HB3 ALA A 48 4.927 -5.035 -12.985 1.00 0.00 H new ATOM 728 N GLY A 49 1.193 -4.590 -14.495 1.00 0.00 N ATOM 729 CA GLY A 49 0.381 -5.461 -15.328 1.00 0.00 C ATOM 730 C GLY A 49 -0.202 -6.615 -14.511 1.00 0.00 C ATOM 731 O GLY A 49 -0.789 -7.541 -15.069 1.00 0.00 O ATOM 0 H GLY A 49 0.853 -3.631 -14.422 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -0.427 -4.887 -15.781 1.00 0.00 H new ATOM 0 HA3 GLY A 49 0.986 -5.857 -16.143 1.00 0.00 H new ATOM 735 N CYS A 50 -0.021 -6.521 -13.202 1.00 0.00 N ATOM 736 CA CYS A 50 -0.522 -7.546 -12.302 1.00 0.00 C ATOM 737 C CYS A 50 -1.600 -6.921 -11.414 1.00 0.00 C ATOM 738 O CYS A 50 -1.672 -5.700 -11.286 1.00 0.00 O ATOM 739 CB CYS A 50 0.603 -8.174 -11.477 1.00 0.00 C ATOM 740 SG CYS A 50 1.097 -9.777 -12.209 1.00 0.00 S ATOM 0 H CYS A 50 0.466 -5.751 -12.743 1.00 0.00 H new ATOM 0 HA CYS A 50 -0.957 -8.360 -12.881 1.00 0.00 H new ATOM 0 HB2 CYS A 50 1.460 -7.501 -11.443 1.00 0.00 H new ATOM 0 HB3 CYS A 50 0.273 -8.321 -10.449 1.00 0.00 H new ATOM 0 HG CYS A 50 2.054 -10.300 -11.502 1.00 0.00 H new ATOM 746 N CYS A 51 -2.411 -7.786 -10.824 1.00 0.00 N ATOM 747 CA CYS A 51 -3.482 -7.334 -9.952 1.00 0.00 C ATOM 748 C CYS A 51 -3.703 -8.395 -8.872 1.00 0.00 C ATOM 749 O CYS A 51 -4.169 -9.496 -9.164 1.00 0.00 O ATOM 750 CB CYS A 51 -4.763 -7.042 -10.735 1.00 0.00 C ATOM 751 SG CYS A 51 -5.210 -8.486 -11.767 1.00 0.00 S ATOM 0 H CYS A 51 -2.348 -8.798 -10.933 1.00 0.00 H new ATOM 0 HA CYS A 51 -3.198 -6.392 -9.482 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -5.576 -6.812 -10.046 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -4.621 -6.164 -11.365 1.00 0.00 H new ATOM 0 HG CYS A 51 -4.902 -9.581 -11.138 1.00 0.00 H new ATOM 757 N GLY A 52 -3.358 -8.027 -7.647 1.00 0.00 N ATOM 758 CA GLY A 52 -3.512 -8.934 -6.522 1.00 0.00 C ATOM 759 C GLY A 52 -3.810 -8.164 -5.234 1.00 0.00 C ATOM 760 O GLY A 52 -3.946 -6.941 -5.255 1.00 0.00 O ATOM 0 H GLY A 52 -2.972 -7.113 -7.409 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -4.320 -9.637 -6.725 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -2.602 -9.521 -6.397 1.00 0.00 H new ATOM 764 N TYR A 53 -3.902 -8.910 -4.144 1.00 0.00 N ATOM 765 CA TYR A 53 -4.181 -8.313 -2.849 1.00 0.00 C ATOM 766 C TYR A 53 -2.885 -7.962 -2.116 1.00 0.00 C ATOM 767 O TYR A 53 -1.795 -8.290 -2.583 1.00 0.00 O ATOM 768 CB TYR A 53 -4.934 -9.377 -2.047 1.00 0.00 C ATOM 769 CG TYR A 53 -6.456 -9.222 -2.083 1.00 0.00 C ATOM 770 CD1 TYR A 53 -7.084 -8.377 -1.191 1.00 0.00 C ATOM 771 CD2 TYR A 53 -7.199 -9.927 -3.007 1.00 0.00 C ATOM 772 CE1 TYR A 53 -8.517 -8.231 -1.225 1.00 0.00 C ATOM 773 CE2 TYR A 53 -8.631 -9.782 -3.041 1.00 0.00 C ATOM 774 CZ TYR A 53 -9.219 -8.941 -2.148 1.00 0.00 C ATOM 775 OH TYR A 53 -10.572 -8.803 -2.180 1.00 0.00 O ATOM 0 H TYR A 53 -3.788 -9.924 -4.131 1.00 0.00 H new ATOM 0 HA TYR A 53 -4.755 -7.394 -2.966 1.00 0.00 H new ATOM 0 HB2 TYR A 53 -4.670 -10.362 -2.432 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -4.600 -9.340 -1.010 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -6.502 -7.825 -0.468 1.00 0.00 H new ATOM 0 HD2 TYR A 53 -6.706 -10.588 -3.705 1.00 0.00 H new ATOM 0 HE1 TYR A 53 -9.022 -7.573 -0.533 1.00 0.00 H new ATOM 0 HE2 TYR A 53 -9.225 -10.328 -3.759 1.00 0.00 H new ATOM 0 HH TYR A 53 -10.942 -9.368 -2.890 1.00 0.00 H new ATOM 785 N ILE A 54 -3.045 -7.299 -0.981 1.00 0.00 N ATOM 786 CA ILE A 54 -1.901 -6.900 -0.179 1.00 0.00 C ATOM 787 C ILE A 54 -2.345 -6.698 1.271 1.00 0.00 C ATOM 788 O ILE A 54 -3.479 -6.298 1.527 1.00 0.00 O ATOM 789 CB ILE A 54 -1.221 -5.673 -0.790 1.00 0.00 C ATOM 790 CG1 ILE A 54 -2.256 -4.646 -1.253 1.00 0.00 C ATOM 791 CG2 ILE A 54 -0.270 -6.078 -1.918 1.00 0.00 C ATOM 792 CD1 ILE A 54 -1.586 -3.321 -1.623 1.00 0.00 C ATOM 0 H ILE A 54 -3.950 -7.028 -0.597 1.00 0.00 H new ATOM 0 HA ILE A 54 -1.146 -7.686 -0.175 1.00 0.00 H new ATOM 0 HB ILE A 54 -0.618 -5.196 -0.017 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -2.800 -5.035 -2.114 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -2.987 -4.479 -0.462 1.00 0.00 H new ATOM 0 HG21 ILE A 54 0.200 -5.187 -2.335 1.00 0.00 H new ATOM 0 HG22 ILE A 54 0.498 -6.744 -1.525 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -0.830 -6.592 -2.699 1.00 0.00 H new ATOM 0 HD11 ILE A 54 -2.344 -2.609 -1.949 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -1.063 -2.922 -0.754 1.00 0.00 H new ATOM 0 HD13 ILE A 54 -0.873 -3.487 -2.431 1.00 0.00 H new ATOM 804 N PRO A 55 -1.403 -6.993 2.207 1.00 0.00 N ATOM 805 CA PRO A 55 -1.686 -6.849 3.625 1.00 0.00 C ATOM 806 C PRO A 55 -1.684 -5.375 4.037 1.00 0.00 C ATOM 807 O PRO A 55 -1.047 -4.547 3.389 1.00 0.00 O ATOM 808 CB PRO A 55 -0.610 -7.663 4.325 1.00 0.00 C ATOM 809 CG PRO A 55 0.501 -7.850 3.306 1.00 0.00 C ATOM 810 CD PRO A 55 -0.049 -7.470 1.941 1.00 0.00 C ATOM 0 HA PRO A 55 -2.678 -7.210 3.895 1.00 0.00 H new ATOM 0 HB2 PRO A 55 -0.244 -7.145 5.211 1.00 0.00 H new ATOM 0 HB3 PRO A 55 -1.002 -8.625 4.657 1.00 0.00 H new ATOM 0 HG2 PRO A 55 1.359 -7.227 3.558 1.00 0.00 H new ATOM 0 HG3 PRO A 55 0.847 -8.884 3.304 1.00 0.00 H new ATOM 0 HD2 PRO A 55 0.558 -6.696 1.471 1.00 0.00 H new ATOM 0 HD3 PRO A 55 -0.056 -8.325 1.265 1.00 0.00 H new ATOM 818 N ALA A 56 -2.404 -5.094 5.113 1.00 0.00 N ATOM 819 CA ALA A 56 -2.493 -3.735 5.619 1.00 0.00 C ATOM 820 C ALA A 56 -1.525 -3.567 6.792 1.00 0.00 C ATOM 821 O ALA A 56 -1.938 -3.589 7.950 1.00 0.00 O ATOM 822 CB ALA A 56 -3.941 -3.429 6.010 1.00 0.00 C ATOM 0 H ALA A 56 -2.931 -5.784 5.648 1.00 0.00 H new ATOM 0 HA ALA A 56 -2.205 -3.020 4.849 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -4.008 -2.409 6.390 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -4.584 -3.534 5.136 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -4.264 -4.126 6.783 1.00 0.00 H new ATOM 828 N ASN A 57 -0.255 -3.404 6.451 1.00 0.00 N ATOM 829 CA ASN A 57 0.775 -3.233 7.461 1.00 0.00 C ATOM 830 C ASN A 57 2.141 -3.134 6.778 1.00 0.00 C ATOM 831 O ASN A 57 2.972 -2.312 7.161 1.00 0.00 O ATOM 832 CB ASN A 57 0.810 -4.424 8.419 1.00 0.00 C ATOM 833 CG ASN A 57 1.613 -4.092 9.678 1.00 0.00 C ATOM 834 OD1 ASN A 57 2.305 -3.091 9.758 1.00 0.00 O ATOM 835 ND2 ASN A 57 1.482 -4.986 10.655 1.00 0.00 N ATOM 0 H ASN A 57 0.084 -3.387 5.489 1.00 0.00 H new ATOM 0 HA ASN A 57 0.550 -2.326 8.022 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -0.207 -4.703 8.695 1.00 0.00 H new ATOM 0 HB3 ASN A 57 1.252 -5.285 7.918 1.00 0.00 H new ATOM 0 HD21 ASN A 57 1.978 -4.854 11.537 1.00 0.00 H new ATOM 0 HD22 ASN A 57 0.886 -5.803 10.522 1.00 0.00 H new ATOM 842 N HIS A 58 2.330 -3.985 5.780 1.00 0.00 N ATOM 843 CA HIS A 58 3.581 -4.004 5.041 1.00 0.00 C ATOM 844 C HIS A 58 3.763 -2.675 4.305 1.00 0.00 C ATOM 845 O HIS A 58 4.877 -2.320 3.923 1.00 0.00 O ATOM 846 CB HIS A 58 3.640 -5.213 4.105 1.00 0.00 C ATOM 847 CG HIS A 58 4.361 -6.406 4.687 1.00 0.00 C ATOM 848 ND1 HIS A 58 5.692 -6.641 4.870 1.00 0.00 N flip ATOM 849 CD2 HIS A 58 3.697 -7.526 5.157 1.00 0.00 C flip ATOM 850 CE1 HIS A 58 5.834 -7.840 5.422 1.00 0.00 C flip ATOM 851 NE2 HIS A 58 4.599 -8.390 5.601 1.00 0.00 N flip ATOM 0 H HIS A 58 1.638 -4.666 5.466 1.00 0.00 H new ATOM 0 HA HIS A 58 4.415 -4.113 5.734 1.00 0.00 H new ATOM 0 HB2 HIS A 58 2.623 -5.508 3.844 1.00 0.00 H new ATOM 0 HB3 HIS A 58 4.134 -4.919 3.179 1.00 0.00 H new ATOM 0 HD2 HIS A 58 2.627 -7.671 5.161 1.00 0.00 H new ATOM 0 HE1 HIS A 58 6.773 -8.304 5.686 1.00 0.00 H new ATOM 0 HE2 HIS A 58 4.404 -9.306 6.006 1.00 0.00 H new ATOM 859 N VAL A 59 2.651 -1.977 4.128 1.00 0.00 N ATOM 860 CA VAL A 59 2.674 -0.695 3.444 1.00 0.00 C ATOM 861 C VAL A 59 2.230 0.403 4.413 1.00 0.00 C ATOM 862 O VAL A 59 1.386 0.169 5.277 1.00 0.00 O ATOM 863 CB VAL A 59 1.814 -0.760 2.180 1.00 0.00 C ATOM 864 CG1 VAL A 59 2.498 -1.593 1.095 1.00 0.00 C ATOM 865 CG2 VAL A 59 0.420 -1.306 2.493 1.00 0.00 C ATOM 0 H VAL A 59 1.729 -2.275 4.446 1.00 0.00 H new ATOM 0 HA VAL A 59 3.686 -0.453 3.120 1.00 0.00 H new ATOM 0 HB VAL A 59 1.698 0.255 1.800 1.00 0.00 H new ATOM 0 HG11 VAL A 59 1.866 -1.624 0.207 1.00 0.00 H new ATOM 0 HG12 VAL A 59 3.458 -1.143 0.842 1.00 0.00 H new ATOM 0 HG13 VAL A 59 2.658 -2.607 1.461 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -0.171 -1.342 1.578 1.00 0.00 H new ATOM 0 HG22 VAL A 59 0.507 -2.310 2.908 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -0.071 -0.656 3.217 1.00 0.00 H new ATOM 875 N GLY A 60 2.818 1.577 4.237 1.00 0.00 N ATOM 876 CA GLY A 60 2.493 2.711 5.085 1.00 0.00 C ATOM 877 C GLY A 60 3.278 3.955 4.662 1.00 0.00 C ATOM 878 O GLY A 60 4.484 4.039 4.891 1.00 0.00 O ATOM 0 H GLY A 60 3.518 1.767 3.520 1.00 0.00 H new ATOM 0 HA2 GLY A 60 1.424 2.916 5.031 1.00 0.00 H new ATOM 0 HA3 GLY A 60 2.719 2.470 6.124 1.00 0.00 H new ATOM 882 N LYS A 61 2.563 4.888 4.053 1.00 0.00 N ATOM 883 CA LYS A 61 3.178 6.123 3.596 1.00 0.00 C ATOM 884 C LYS A 61 3.524 6.993 4.806 1.00 0.00 C ATOM 885 O LYS A 61 2.697 7.777 5.268 1.00 0.00 O ATOM 886 CB LYS A 61 2.280 6.822 2.572 1.00 0.00 C ATOM 887 CG LYS A 61 3.044 7.924 1.835 1.00 0.00 C ATOM 888 CD LYS A 61 3.719 7.375 0.576 1.00 0.00 C ATOM 889 CE LYS A 61 5.015 8.130 0.275 1.00 0.00 C ATOM 890 NZ LYS A 61 6.066 7.764 1.250 1.00 0.00 N ATOM 0 H LYS A 61 1.563 4.814 3.865 1.00 0.00 H new ATOM 0 HA LYS A 61 4.113 5.914 3.076 1.00 0.00 H new ATOM 0 HB2 LYS A 61 1.904 6.093 1.854 1.00 0.00 H new ATOM 0 HB3 LYS A 61 1.413 7.250 3.075 1.00 0.00 H new ATOM 0 HG2 LYS A 61 2.359 8.727 1.564 1.00 0.00 H new ATOM 0 HG3 LYS A 61 3.795 8.355 2.496 1.00 0.00 H new ATOM 0 HD2 LYS A 61 3.934 6.314 0.707 1.00 0.00 H new ATOM 0 HD3 LYS A 61 3.039 7.460 -0.272 1.00 0.00 H new ATOM 0 HE2 LYS A 61 5.352 7.898 -0.736 1.00 0.00 H new ATOM 0 HE3 LYS A 61 4.834 9.204 0.312 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 7.001 7.983 0.851 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 5.929 8.305 2.128 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 6.008 6.747 1.457 1.00 0.00 H new ATOM 904 N HIS A 62 4.748 6.826 5.284 1.00 0.00 N ATOM 905 CA HIS A 62 5.214 7.586 6.431 1.00 0.00 C ATOM 906 C HIS A 62 6.703 7.900 6.268 1.00 0.00 C ATOM 907 O HIS A 62 7.554 7.179 6.787 1.00 0.00 O ATOM 908 CB HIS A 62 4.904 6.848 7.734 1.00 0.00 C ATOM 909 CG HIS A 62 3.622 7.290 8.400 1.00 0.00 C ATOM 910 ND1 HIS A 62 3.381 8.603 8.765 1.00 0.00 N ATOM 911 CD2 HIS A 62 2.515 6.580 8.760 1.00 0.00 C ATOM 912 CE1 HIS A 62 2.180 8.668 9.321 1.00 0.00 C ATOM 913 NE2 HIS A 62 1.645 7.414 9.317 1.00 0.00 N ATOM 0 H HIS A 62 5.432 6.175 4.898 1.00 0.00 H new ATOM 0 HA HIS A 62 4.681 8.535 6.483 1.00 0.00 H new ATOM 0 HB2 HIS A 62 4.845 5.779 7.529 1.00 0.00 H new ATOM 0 HB3 HIS A 62 5.731 6.994 8.428 1.00 0.00 H new ATOM 0 HD2 HIS A 62 2.370 5.519 8.616 1.00 0.00 H new ATOM 0 HE1 HIS A 62 1.708 9.558 9.709 1.00 0.00 H new ATOM 0 HE2 HIS A 62 0.727 7.159 9.682 1.00 0.00 H new ATOM 921 N SER A 63 6.972 8.978 5.545 1.00 0.00 N ATOM 922 CA SER A 63 8.343 9.396 5.307 1.00 0.00 C ATOM 923 C SER A 63 9.158 8.227 4.750 1.00 0.00 C ATOM 924 O SER A 63 8.659 7.107 4.657 1.00 0.00 O ATOM 925 CB SER A 63 8.986 9.929 6.589 1.00 0.00 C ATOM 926 OG SER A 63 9.683 11.152 6.368 1.00 0.00 O ATOM 0 H SER A 63 6.264 9.574 5.117 1.00 0.00 H new ATOM 0 HA SER A 63 8.332 10.204 4.575 1.00 0.00 H new ATOM 0 HB2 SER A 63 8.215 10.082 7.344 1.00 0.00 H new ATOM 0 HB3 SER A 63 9.677 9.184 6.985 1.00 0.00 H new ATOM 0 HG SER A 63 10.078 11.460 7.210 1.00 0.00 H new ATOM 932 N GLY A 64 10.397 8.529 4.393 1.00 0.00 N ATOM 933 CA GLY A 64 11.286 7.517 3.847 1.00 0.00 C ATOM 934 C GLY A 64 12.375 8.154 2.982 1.00 0.00 C ATOM 935 O GLY A 64 13.468 8.443 3.466 1.00 0.00 O ATOM 0 H GLY A 64 10.807 9.460 4.471 1.00 0.00 H new ATOM 0 HA2 GLY A 64 11.745 6.954 4.660 1.00 0.00 H new ATOM 0 HA3 GLY A 64 10.712 6.807 3.251 1.00 0.00 H new ATOM 939 N PRO A 65 12.031 8.358 1.682 1.00 0.00 N ATOM 940 CA PRO A 65 12.967 8.955 0.745 1.00 0.00 C ATOM 941 C PRO A 65 13.097 10.461 0.983 1.00 0.00 C ATOM 942 O PRO A 65 12.117 11.128 1.311 1.00 0.00 O ATOM 943 CB PRO A 65 12.416 8.617 -0.631 1.00 0.00 C ATOM 944 CG PRO A 65 10.957 8.249 -0.416 1.00 0.00 C ATOM 945 CD PRO A 65 10.746 8.028 1.073 1.00 0.00 C ATOM 0 HA PRO A 65 13.980 8.569 0.860 1.00 0.00 H new ATOM 0 HB2 PRO A 65 12.509 9.466 -1.308 1.00 0.00 H new ATOM 0 HB3 PRO A 65 12.966 7.789 -1.080 1.00 0.00 H new ATOM 0 HG2 PRO A 65 10.305 9.043 -0.780 1.00 0.00 H new ATOM 0 HG3 PRO A 65 10.704 7.348 -0.975 1.00 0.00 H new ATOM 0 HD2 PRO A 65 9.950 8.664 1.459 1.00 0.00 H new ATOM 0 HD3 PRO A 65 10.461 6.997 1.284 1.00 0.00 H new ATOM 953 N SER A 66 14.315 10.952 0.809 1.00 0.00 N ATOM 954 CA SER A 66 14.586 12.367 1.002 1.00 0.00 C ATOM 955 C SER A 66 15.038 12.997 -0.317 1.00 0.00 C ATOM 956 O SER A 66 16.210 13.334 -0.479 1.00 0.00 O ATOM 957 CB SER A 66 15.646 12.582 2.084 1.00 0.00 C ATOM 958 OG SER A 66 16.922 12.087 1.687 1.00 0.00 O ATOM 0 H SER A 66 15.125 10.396 0.537 1.00 0.00 H new ATOM 0 HA SER A 66 13.666 12.850 1.332 1.00 0.00 H new ATOM 0 HB2 SER A 66 15.724 13.646 2.309 1.00 0.00 H new ATOM 0 HB3 SER A 66 15.333 12.084 3.002 1.00 0.00 H new ATOM 0 HG SER A 66 17.172 12.480 0.825 1.00 0.00 H new ATOM 964 N SER A 67 14.084 13.137 -1.226 1.00 0.00 N ATOM 965 CA SER A 67 14.369 13.721 -2.526 1.00 0.00 C ATOM 966 C SER A 67 13.180 14.562 -2.994 1.00 0.00 C ATOM 967 O SER A 67 12.081 14.042 -3.176 1.00 0.00 O ATOM 968 CB SER A 67 14.692 12.638 -3.557 1.00 0.00 C ATOM 969 OG SER A 67 13.719 11.598 -3.562 1.00 0.00 O ATOM 0 H SER A 67 13.113 12.856 -1.088 1.00 0.00 H new ATOM 0 HA SER A 67 15.244 14.364 -2.428 1.00 0.00 H new ATOM 0 HB2 SER A 67 14.748 13.087 -4.549 1.00 0.00 H new ATOM 0 HB3 SER A 67 15.673 12.215 -3.343 1.00 0.00 H new ATOM 0 HG SER A 67 12.825 11.986 -3.455 1.00 0.00 H new ATOM 975 N GLY A 68 13.441 15.849 -3.176 1.00 0.00 N ATOM 976 CA GLY A 68 12.406 16.767 -3.619 1.00 0.00 C ATOM 977 C GLY A 68 12.597 17.139 -5.091 1.00 0.00 C ATOM 978 O GLY A 68 12.577 16.271 -5.962 1.00 0.00 O ATOM 0 H GLY A 68 14.354 16.277 -3.025 1.00 0.00 H new ATOM 0 HA2 GLY A 68 11.426 16.311 -3.480 1.00 0.00 H new ATOM 0 HA3 GLY A 68 12.428 17.668 -3.007 1.00 0.00 H new TER 982 GLY A 68