USER MOD reduce.3.24.130724 H: found=0, std=0, add=273, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 277 hydrogens (2 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 24 ASN : amide:sc= 0.77 K(o=1.1,f=-7.1!) USER MOD Set 1.2: A 27 GLN : amide:sc= 0.357 K(o=1.1,f=-6!) USER MOD Single : A 7 ASN : amide:sc= -0.0862 K(o=-0.086,f=-3.5!) USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 GLN : amide:sc= -0.543 K(o=-0.54,f=0) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 HIS : no HD1:sc= 0.33 K(o=0.33,f=-3.8!) USER MOD Single : A 22 ASN : amide:sc= 0.648 K(o=0.65,f=0) USER MOD Single : A 29 ASN : amide:sc= 0.797 K(o=0.8,f=0) USER MOD Single : A 31 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0474) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot 68:sc= 0.842 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 6 -0.236 10.345 4.583 1.00 0.00 N ATOM 2 CA PHE A 6 0.125 11.513 3.757 1.00 0.00 C ATOM 3 C PHE A 6 -1.103 12.338 3.377 1.00 0.00 C ATOM 4 O PHE A 6 -1.145 13.541 3.624 1.00 0.00 O ATOM 5 CB PHE A 6 0.888 11.091 2.494 1.00 0.00 C ATOM 6 CG PHE A 6 2.203 10.386 2.764 1.00 0.00 C ATOM 7 CD1 PHE A 6 3.384 11.134 2.924 1.00 0.00 C ATOM 8 CD2 PHE A 6 2.244 8.983 2.872 1.00 0.00 C ATOM 9 CE1 PHE A 6 4.602 10.483 3.182 1.00 0.00 C ATOM 10 CE2 PHE A 6 3.461 8.335 3.143 1.00 0.00 C ATOM 11 CZ PHE A 6 4.643 9.082 3.278 1.00 0.00 C ATOM 0 HA PHE A 6 0.780 12.138 4.365 1.00 0.00 H new ATOM 0 HB2 PHE A 6 0.252 10.433 1.902 1.00 0.00 H new ATOM 0 HB3 PHE A 6 1.082 11.976 1.888 1.00 0.00 H new ATOM 0 HD1 PHE A 6 3.354 12.211 2.848 1.00 0.00 H new ATOM 0 HD2 PHE A 6 1.340 8.405 2.747 1.00 0.00 H new ATOM 0 HE1 PHE A 6 5.507 11.060 3.307 1.00 0.00 H new ATOM 0 HE2 PHE A 6 3.488 7.260 3.248 1.00 0.00 H new ATOM 0 HZ PHE A 6 5.582 8.580 3.455 1.00 0.00 H new ATOM 23 N ASN A 7 -2.091 11.683 2.759 1.00 0.00 N ATOM 24 CA ASN A 7 -3.274 12.313 2.191 1.00 0.00 C ATOM 25 C ASN A 7 -4.350 11.253 1.951 1.00 0.00 C ATOM 26 O ASN A 7 -4.081 10.056 2.062 1.00 0.00 O ATOM 27 CB ASN A 7 -2.901 13.053 0.894 1.00 0.00 C ATOM 28 CG ASN A 7 -2.225 12.159 -0.148 1.00 0.00 C ATOM 29 OD1 ASN A 7 -2.231 10.935 -0.039 1.00 0.00 O ATOM 30 ND2 ASN A 7 -1.636 12.772 -1.176 1.00 0.00 N ATOM 0 H ASN A 7 -2.084 10.670 2.640 1.00 0.00 H new ATOM 0 HA ASN A 7 -3.675 13.050 2.887 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -3.803 13.485 0.460 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -2.235 13.881 1.137 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -1.173 12.223 -1.900 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -1.648 13.790 -1.238 1.00 0.00 H new ATOM 37 N MET A 8 -5.573 11.689 1.627 1.00 0.00 N ATOM 38 CA MET A 8 -6.716 10.807 1.420 1.00 0.00 C ATOM 39 C MET A 8 -6.688 10.222 0.004 1.00 0.00 C ATOM 40 O MET A 8 -7.612 10.420 -0.783 1.00 0.00 O ATOM 41 CB MET A 8 -8.019 11.561 1.720 1.00 0.00 C ATOM 42 CG MET A 8 -8.059 12.063 3.169 1.00 0.00 C ATOM 43 SD MET A 8 -9.622 12.838 3.662 1.00 0.00 S ATOM 44 CE MET A 8 -10.621 11.364 3.995 1.00 0.00 C ATOM 0 H MET A 8 -5.794 12.677 1.501 1.00 0.00 H new ATOM 0 HA MET A 8 -6.661 9.966 2.111 1.00 0.00 H new ATOM 0 HB2 MET A 8 -8.116 12.406 1.039 1.00 0.00 H new ATOM 0 HB3 MET A 8 -8.870 10.905 1.538 1.00 0.00 H new ATOM 0 HG2 MET A 8 -7.860 11.224 3.835 1.00 0.00 H new ATOM 0 HG3 MET A 8 -7.252 12.782 3.312 1.00 0.00 H new ATOM 0 HE1 MET A 8 -11.620 11.665 4.312 1.00 0.00 H new ATOM 0 HE2 MET A 8 -10.694 10.762 3.090 1.00 0.00 H new ATOM 0 HE3 MET A 8 -10.152 10.777 4.784 1.00 0.00 H new ATOM 54 N GLN A 9 -5.613 9.486 -0.298 1.00 0.00 N ATOM 55 CA GLN A 9 -5.406 8.745 -1.532 1.00 0.00 C ATOM 56 C GLN A 9 -4.277 7.732 -1.325 1.00 0.00 C ATOM 57 O GLN A 9 -4.444 6.561 -1.655 1.00 0.00 O ATOM 58 CB GLN A 9 -5.189 9.668 -2.744 1.00 0.00 C ATOM 59 CG GLN A 9 -4.084 10.711 -2.552 1.00 0.00 C ATOM 60 CD GLN A 9 -3.970 11.647 -3.750 1.00 0.00 C ATOM 61 OE1 GLN A 9 -4.275 12.833 -3.647 1.00 0.00 O ATOM 62 NE2 GLN A 9 -3.525 11.120 -4.892 1.00 0.00 N ATOM 0 H GLN A 9 -4.829 9.391 0.348 1.00 0.00 H new ATOM 0 HA GLN A 9 -6.314 8.193 -1.774 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -4.948 9.056 -3.613 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -6.124 10.183 -2.966 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -4.288 11.294 -1.654 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -3.131 10.205 -2.395 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -3.282 10.130 -4.936 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -3.428 11.707 -5.721 1.00 0.00 H new ATOM 71 N CYS A 10 -3.144 8.156 -0.748 1.00 0.00 N ATOM 72 CA CYS A 10 -2.079 7.243 -0.346 1.00 0.00 C ATOM 73 C CYS A 10 -2.548 6.389 0.834 1.00 0.00 C ATOM 74 O CYS A 10 -2.237 5.201 0.899 1.00 0.00 O ATOM 75 CB CYS A 10 -0.812 8.026 0.012 1.00 0.00 C ATOM 76 SG CYS A 10 -0.133 9.008 -1.354 1.00 0.00 S ATOM 0 H CYS A 10 -2.946 9.137 -0.550 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.840 6.582 -1.179 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.033 8.690 0.847 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.050 7.326 0.355 1.00 0.00 H new ATOM 81 N GLN A 11 -3.317 6.985 1.756 1.00 0.00 N ATOM 82 CA GLN A 11 -3.982 6.251 2.824 1.00 0.00 C ATOM 83 C GLN A 11 -4.923 5.189 2.246 1.00 0.00 C ATOM 84 O GLN A 11 -4.949 4.063 2.738 1.00 0.00 O ATOM 85 CB GLN A 11 -4.730 7.220 3.746 1.00 0.00 C ATOM 86 CG GLN A 11 -3.744 8.052 4.577 1.00 0.00 C ATOM 87 CD GLN A 11 -4.466 9.050 5.478 1.00 0.00 C ATOM 88 OE1 GLN A 11 -4.405 8.949 6.700 1.00 0.00 O ATOM 89 NE2 GLN A 11 -5.153 10.021 4.874 1.00 0.00 N ATOM 0 H GLN A 11 -3.491 7.990 1.776 1.00 0.00 H new ATOM 0 HA GLN A 11 -3.228 5.734 3.418 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -5.360 7.882 3.151 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -5.391 6.661 4.409 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -3.132 7.388 5.187 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -3.067 8.587 3.911 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -5.179 10.070 3.855 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -5.653 10.715 5.431 1.00 0.00 H new ATOM 98 N ARG A 12 -5.678 5.542 1.197 1.00 0.00 N ATOM 99 CA ARG A 12 -6.573 4.615 0.516 1.00 0.00 C ATOM 100 C ARG A 12 -5.776 3.474 -0.121 1.00 0.00 C ATOM 101 O ARG A 12 -6.185 2.320 -0.025 1.00 0.00 O ATOM 102 CB ARG A 12 -7.431 5.338 -0.531 1.00 0.00 C ATOM 103 CG ARG A 12 -8.209 6.518 0.064 1.00 0.00 C ATOM 104 CD ARG A 12 -9.115 7.142 -1.001 1.00 0.00 C ATOM 105 NE ARG A 12 -9.691 8.411 -0.538 1.00 0.00 N ATOM 106 CZ ARG A 12 -10.796 8.543 0.213 1.00 0.00 C ATOM 107 NH1 ARG A 12 -11.459 7.469 0.666 1.00 0.00 N ATOM 108 NH2 ARG A 12 -11.242 9.770 0.514 1.00 0.00 N ATOM 0 H ARG A 12 -5.681 6.482 0.801 1.00 0.00 H new ATOM 0 HA ARG A 12 -7.249 4.190 1.258 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -6.790 5.698 -1.336 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -8.132 4.630 -0.974 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -8.808 6.179 0.909 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -7.514 7.266 0.445 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -8.543 7.312 -1.913 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -9.916 6.447 -1.252 1.00 0.00 H new ATOM 0 HE ARG A 12 -9.209 9.268 -0.811 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -11.126 6.532 0.441 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -12.297 7.589 1.235 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -10.743 10.592 0.173 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -12.081 9.882 1.084 1.00 0.00 H new ATOM 122 N ARG A 13 -4.637 3.789 -0.756 1.00 0.00 N ATOM 123 CA ARG A 13 -3.745 2.790 -1.331 1.00 0.00 C ATOM 124 C ARG A 13 -3.294 1.786 -0.269 1.00 0.00 C ATOM 125 O ARG A 13 -3.414 0.583 -0.490 1.00 0.00 O ATOM 126 CB ARG A 13 -2.523 3.448 -1.989 1.00 0.00 C ATOM 127 CG ARG A 13 -2.835 4.332 -3.204 1.00 0.00 C ATOM 128 CD ARG A 13 -3.487 3.559 -4.354 1.00 0.00 C ATOM 129 NE ARG A 13 -2.701 2.371 -4.722 1.00 0.00 N ATOM 130 CZ ARG A 13 -3.169 1.298 -5.380 1.00 0.00 C ATOM 131 NH1 ARG A 13 -4.436 1.252 -5.816 1.00 0.00 N ATOM 132 NH2 ARG A 13 -2.355 0.258 -5.604 1.00 0.00 N ATOM 0 H ARG A 13 -4.314 4.748 -0.882 1.00 0.00 H new ATOM 0 HA ARG A 13 -4.303 2.257 -2.101 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -2.009 4.053 -1.242 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -1.830 2.665 -2.297 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -3.496 5.142 -2.897 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -1.912 4.791 -3.559 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -4.493 3.255 -4.065 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -3.588 4.212 -5.221 1.00 0.00 H new ATOM 0 HE ARG A 13 -1.717 2.362 -4.455 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -5.062 2.040 -5.650 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -4.774 0.429 -6.314 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -1.390 0.286 -5.276 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -2.701 -0.562 -6.103 1.00 0.00 H new ATOM 146 N PHE A 14 -2.787 2.268 0.875 1.00 0.00 N ATOM 147 CA PHE A 14 -2.359 1.404 1.970 1.00 0.00 C ATOM 148 C PHE A 14 -3.505 0.503 2.432 1.00 0.00 C ATOM 149 O PHE A 14 -3.337 -0.711 2.502 1.00 0.00 O ATOM 150 CB PHE A 14 -1.834 2.225 3.157 1.00 0.00 C ATOM 151 CG PHE A 14 -0.643 3.127 2.892 1.00 0.00 C ATOM 152 CD1 PHE A 14 0.469 2.661 2.163 1.00 0.00 C ATOM 153 CD2 PHE A 14 -0.578 4.387 3.519 1.00 0.00 C ATOM 154 CE1 PHE A 14 1.607 3.471 2.020 1.00 0.00 C ATOM 155 CE2 PHE A 14 0.538 5.218 3.330 1.00 0.00 C ATOM 156 CZ PHE A 14 1.628 4.760 2.573 1.00 0.00 C ATOM 0 H PHE A 14 -2.665 3.263 1.061 1.00 0.00 H new ATOM 0 HA PHE A 14 -1.547 0.781 1.594 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -2.651 2.842 3.531 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -1.565 1.534 3.956 1.00 0.00 H new ATOM 0 HD1 PHE A 14 0.446 1.679 1.713 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -1.391 4.716 4.149 1.00 0.00 H new ATOM 0 HE1 PHE A 14 2.468 3.101 1.483 1.00 0.00 H new ATOM 0 HE2 PHE A 14 0.558 6.206 3.765 1.00 0.00 H new ATOM 0 HZ PHE A 14 2.483 5.401 2.416 1.00 0.00 H new ATOM 166 N TYR A 15 -4.662 1.100 2.743 1.00 0.00 N ATOM 167 CA TYR A 15 -5.855 0.396 3.194 1.00 0.00 C ATOM 168 C TYR A 15 -6.203 -0.750 2.241 1.00 0.00 C ATOM 169 O TYR A 15 -6.230 -1.909 2.651 1.00 0.00 O ATOM 170 CB TYR A 15 -6.998 1.411 3.325 1.00 0.00 C ATOM 171 CG TYR A 15 -8.352 0.815 3.654 1.00 0.00 C ATOM 172 CD1 TYR A 15 -8.713 0.573 4.992 1.00 0.00 C ATOM 173 CD2 TYR A 15 -9.263 0.528 2.619 1.00 0.00 C ATOM 174 CE1 TYR A 15 -9.992 0.076 5.297 1.00 0.00 C ATOM 175 CE2 TYR A 15 -10.539 0.026 2.925 1.00 0.00 C ATOM 176 CZ TYR A 15 -10.904 -0.201 4.263 1.00 0.00 C ATOM 177 OH TYR A 15 -12.143 -0.694 4.556 1.00 0.00 O ATOM 0 H TYR A 15 -4.791 2.110 2.685 1.00 0.00 H new ATOM 0 HA TYR A 15 -5.678 -0.060 4.168 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -6.737 2.131 4.101 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -7.080 1.966 2.390 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -8.007 0.769 5.785 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -8.981 0.694 1.590 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -10.274 -0.093 6.326 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -11.240 -0.186 2.131 1.00 0.00 H new ATOM 0 HH TYR A 15 -12.646 -0.828 3.726 1.00 0.00 H new ATOM 187 N GLU A 16 -6.453 -0.425 0.968 1.00 0.00 N ATOM 188 CA GLU A 16 -6.799 -1.394 -0.061 1.00 0.00 C ATOM 189 C GLU A 16 -5.748 -2.502 -0.155 1.00 0.00 C ATOM 190 O GLU A 16 -6.104 -3.676 -0.168 1.00 0.00 O ATOM 191 CB GLU A 16 -6.959 -0.679 -1.409 1.00 0.00 C ATOM 192 CG GLU A 16 -8.235 0.168 -1.493 1.00 0.00 C ATOM 193 CD GLU A 16 -9.494 -0.695 -1.469 1.00 0.00 C ATOM 194 OE1 GLU A 16 -9.722 -1.395 -2.480 1.00 0.00 O ATOM 195 OE2 GLU A 16 -10.207 -0.641 -0.444 1.00 0.00 O ATOM 0 H GLU A 16 -6.418 0.535 0.625 1.00 0.00 H new ATOM 0 HA GLU A 16 -7.745 -1.864 0.208 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -6.093 -0.039 -1.579 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -6.969 -1.420 -2.208 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -8.260 0.870 -0.660 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -8.218 0.760 -2.408 1.00 0.00 H new ATOM 202 N ALA A 17 -4.462 -2.134 -0.214 1.00 0.00 N ATOM 203 CA ALA A 17 -3.355 -3.075 -0.325 1.00 0.00 C ATOM 204 C ALA A 17 -3.329 -4.077 0.832 1.00 0.00 C ATOM 205 O ALA A 17 -3.158 -5.272 0.603 1.00 0.00 O ATOM 206 CB ALA A 17 -2.040 -2.300 -0.397 1.00 0.00 C ATOM 0 H ALA A 17 -4.164 -1.159 -0.185 1.00 0.00 H new ATOM 0 HA ALA A 17 -3.492 -3.655 -1.238 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -1.209 -3.000 -0.480 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -2.051 -1.645 -1.268 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -1.921 -1.701 0.506 1.00 0.00 H new ATOM 212 N LEU A 18 -3.495 -3.589 2.068 1.00 0.00 N ATOM 213 CA LEU A 18 -3.477 -4.404 3.278 1.00 0.00 C ATOM 214 C LEU A 18 -4.568 -5.477 3.261 1.00 0.00 C ATOM 215 O LEU A 18 -4.323 -6.599 3.700 1.00 0.00 O ATOM 216 CB LEU A 18 -3.642 -3.505 4.513 1.00 0.00 C ATOM 217 CG LEU A 18 -2.373 -2.699 4.842 1.00 0.00 C ATOM 218 CD1 LEU A 18 -2.731 -1.547 5.788 1.00 0.00 C ATOM 219 CD2 LEU A 18 -1.297 -3.572 5.502 1.00 0.00 C ATOM 0 H LEU A 18 -3.648 -2.598 2.253 1.00 0.00 H new ATOM 0 HA LEU A 18 -2.515 -4.915 3.320 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -4.470 -2.816 4.347 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -3.907 -4.121 5.372 1.00 0.00 H new ATOM 0 HG LEU A 18 -1.971 -2.315 3.904 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -1.833 -0.976 6.022 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -3.461 -0.895 5.308 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -3.154 -1.950 6.708 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -0.418 -2.965 5.718 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -1.686 -3.990 6.430 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -1.021 -4.382 4.827 1.00 0.00 H new ATOM 231 N HIS A 19 -5.766 -5.138 2.771 1.00 0.00 N ATOM 232 CA HIS A 19 -6.926 -6.017 2.839 1.00 0.00 C ATOM 233 C HIS A 19 -7.008 -6.934 1.618 1.00 0.00 C ATOM 234 O HIS A 19 -7.398 -8.093 1.750 1.00 0.00 O ATOM 235 CB HIS A 19 -8.195 -5.174 2.989 1.00 0.00 C ATOM 236 CG HIS A 19 -8.148 -4.236 4.168 1.00 0.00 C ATOM 237 ND1 HIS A 19 -7.684 -4.613 5.421 1.00 0.00 N ATOM 238 CD2 HIS A 19 -8.458 -2.905 4.287 1.00 0.00 C ATOM 239 CE1 HIS A 19 -7.720 -3.521 6.204 1.00 0.00 C ATOM 240 NE2 HIS A 19 -8.180 -2.445 5.569 1.00 0.00 N ATOM 0 H HIS A 19 -5.953 -4.244 2.317 1.00 0.00 H new ATOM 0 HA HIS A 19 -6.825 -6.664 3.711 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -8.349 -4.595 2.078 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -9.054 -5.837 3.094 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -8.863 -2.297 3.492 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -7.409 -3.517 7.238 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -8.301 -1.502 5.938 1.00 0.00 H new ATOM 248 N ASP A 20 -6.639 -6.429 0.435 1.00 0.00 N ATOM 249 CA ASP A 20 -6.600 -7.214 -0.790 1.00 0.00 C ATOM 250 C ASP A 20 -5.526 -8.298 -0.659 1.00 0.00 C ATOM 251 O ASP A 20 -4.420 -7.986 -0.219 1.00 0.00 O ATOM 252 CB ASP A 20 -6.282 -6.296 -1.978 1.00 0.00 C ATOM 253 CG ASP A 20 -6.386 -7.039 -3.306 1.00 0.00 C ATOM 254 OD1 ASP A 20 -7.531 -7.197 -3.781 1.00 0.00 O ATOM 255 OD2 ASP A 20 -5.323 -7.443 -3.826 1.00 0.00 O ATOM 0 H ASP A 20 -6.358 -5.457 0.307 1.00 0.00 H new ATOM 0 HA ASP A 20 -7.568 -7.686 -0.958 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -6.969 -5.450 -1.979 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -5.277 -5.890 -1.866 1.00 0.00 H new ATOM 260 N PRO A 21 -5.811 -9.557 -1.035 1.00 0.00 N ATOM 261 CA PRO A 21 -4.821 -10.618 -1.055 1.00 0.00 C ATOM 262 C PRO A 21 -3.992 -10.455 -2.338 1.00 0.00 C ATOM 263 O PRO A 21 -3.461 -9.374 -2.576 1.00 0.00 O ATOM 264 CB PRO A 21 -5.653 -11.902 -0.958 1.00 0.00 C ATOM 265 CG PRO A 21 -6.890 -11.553 -1.784 1.00 0.00 C ATOM 266 CD PRO A 21 -7.105 -10.072 -1.458 1.00 0.00 C ATOM 0 HA PRO A 21 -4.090 -10.618 -0.246 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -5.122 -12.762 -1.365 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -5.908 -12.144 0.074 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -6.724 -11.713 -2.849 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -7.750 -12.159 -1.501 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -7.473 -9.531 -2.330 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -7.849 -9.951 -0.670 1.00 0.00 H new ATOM 274 N ASN A 22 -3.869 -11.502 -3.166 1.00 0.00 N ATOM 275 CA ASN A 22 -3.113 -11.490 -4.420 1.00 0.00 C ATOM 276 C ASN A 22 -1.646 -11.069 -4.241 1.00 0.00 C ATOM 277 O ASN A 22 -0.996 -10.688 -5.213 1.00 0.00 O ATOM 278 CB ASN A 22 -3.814 -10.598 -5.459 1.00 0.00 C ATOM 279 CG ASN A 22 -5.307 -10.897 -5.575 1.00 0.00 C ATOM 280 OD1 ASN A 22 -5.695 -11.938 -6.099 1.00 0.00 O ATOM 281 ND2 ASN A 22 -6.150 -9.986 -5.084 1.00 0.00 N ATOM 0 H ASN A 22 -4.306 -12.404 -2.974 1.00 0.00 H new ATOM 0 HA ASN A 22 -3.092 -12.518 -4.782 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -3.677 -9.552 -5.186 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -3.342 -10.739 -6.431 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -7.157 -10.142 -5.136 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -5.788 -9.134 -4.656 1.00 0.00 H new ATOM 288 N LEU A 23 -1.129 -11.120 -3.006 1.00 0.00 N ATOM 289 CA LEU A 23 0.166 -10.590 -2.612 1.00 0.00 C ATOM 290 C LEU A 23 0.685 -11.446 -1.460 1.00 0.00 C ATOM 291 O LEU A 23 -0.063 -11.721 -0.522 1.00 0.00 O ATOM 292 CB LEU A 23 0.014 -9.140 -2.113 1.00 0.00 C ATOM 293 CG LEU A 23 -0.434 -8.102 -3.158 1.00 0.00 C ATOM 294 CD1 LEU A 23 -0.809 -6.797 -2.446 1.00 0.00 C ATOM 295 CD2 LEU A 23 0.675 -7.822 -4.179 1.00 0.00 C ATOM 0 H LEU A 23 -1.629 -11.551 -2.228 1.00 0.00 H new ATOM 0 HA LEU A 23 0.849 -10.606 -3.461 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.706 -9.134 -1.294 1.00 0.00 H new ATOM 0 HB3 LEU A 23 0.970 -8.819 -1.700 1.00 0.00 H new ATOM 0 HG LEU A 23 -1.295 -8.504 -3.692 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -1.127 -6.059 -3.183 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -1.623 -6.985 -1.746 1.00 0.00 H new ATOM 0 HD13 LEU A 23 0.056 -6.418 -1.902 1.00 0.00 H new ATOM 0 HD21 LEU A 23 0.326 -7.085 -4.902 1.00 0.00 H new ATOM 0 HD22 LEU A 23 1.555 -7.436 -3.664 1.00 0.00 H new ATOM 0 HD23 LEU A 23 0.934 -8.745 -4.698 1.00 0.00 H new ATOM 307 N ASN A 24 1.960 -11.848 -1.518 1.00 0.00 N ATOM 308 CA ASN A 24 2.641 -12.480 -0.394 1.00 0.00 C ATOM 309 C ASN A 24 3.298 -11.391 0.458 1.00 0.00 C ATOM 310 O ASN A 24 3.140 -10.205 0.175 1.00 0.00 O ATOM 311 CB ASN A 24 3.635 -13.542 -0.890 1.00 0.00 C ATOM 312 CG ASN A 24 4.756 -12.984 -1.767 1.00 0.00 C ATOM 313 OD1 ASN A 24 5.326 -11.934 -1.486 1.00 0.00 O ATOM 314 ND2 ASN A 24 5.078 -13.700 -2.842 1.00 0.00 N ATOM 0 H ASN A 24 2.544 -11.742 -2.347 1.00 0.00 H new ATOM 0 HA ASN A 24 1.927 -13.012 0.235 1.00 0.00 H new ATOM 0 HB2 ASN A 24 4.077 -14.042 -0.028 1.00 0.00 H new ATOM 0 HB3 ASN A 24 3.090 -14.300 -1.453 1.00 0.00 H new ATOM 0 HD21 ASN A 24 5.821 -13.380 -3.464 1.00 0.00 H new ATOM 0 HD22 ASN A 24 4.582 -14.568 -3.044 1.00 0.00 H new ATOM 321 N GLU A 25 4.036 -11.789 1.499 1.00 0.00 N ATOM 322 CA GLU A 25 4.665 -10.860 2.428 1.00 0.00 C ATOM 323 C GLU A 25 5.606 -9.898 1.697 1.00 0.00 C ATOM 324 O GLU A 25 5.495 -8.685 1.859 1.00 0.00 O ATOM 325 CB GLU A 25 5.399 -11.649 3.521 1.00 0.00 C ATOM 326 CG GLU A 25 6.004 -10.720 4.580 1.00 0.00 C ATOM 327 CD GLU A 25 6.616 -11.517 5.727 1.00 0.00 C ATOM 328 OE1 GLU A 25 7.761 -11.984 5.547 1.00 0.00 O ATOM 329 OE2 GLU A 25 5.927 -11.647 6.762 1.00 0.00 O ATOM 0 H GLU A 25 4.211 -12.770 1.717 1.00 0.00 H new ATOM 0 HA GLU A 25 3.894 -10.249 2.898 1.00 0.00 H new ATOM 0 HB2 GLU A 25 4.706 -12.342 3.998 1.00 0.00 H new ATOM 0 HB3 GLU A 25 6.189 -12.249 3.069 1.00 0.00 H new ATOM 0 HG2 GLU A 25 6.768 -10.091 4.122 1.00 0.00 H new ATOM 0 HG3 GLU A 25 5.233 -10.054 4.967 1.00 0.00 H new ATOM 336 N GLU A 26 6.530 -10.441 0.899 1.00 0.00 N ATOM 337 CA GLU A 26 7.562 -9.665 0.229 1.00 0.00 C ATOM 338 C GLU A 26 6.945 -8.642 -0.724 1.00 0.00 C ATOM 339 O GLU A 26 7.249 -7.454 -0.636 1.00 0.00 O ATOM 340 CB GLU A 26 8.529 -10.599 -0.516 1.00 0.00 C ATOM 341 CG GLU A 26 9.122 -11.696 0.380 1.00 0.00 C ATOM 342 CD GLU A 26 9.751 -11.126 1.648 1.00 0.00 C ATOM 343 OE1 GLU A 26 10.863 -10.567 1.530 1.00 0.00 O ATOM 344 OE2 GLU A 26 9.107 -11.255 2.712 1.00 0.00 O ATOM 0 H GLU A 26 6.578 -11.441 0.702 1.00 0.00 H new ATOM 0 HA GLU A 26 8.126 -9.116 0.983 1.00 0.00 H new ATOM 0 HB2 GLU A 26 8.004 -11.065 -1.350 1.00 0.00 H new ATOM 0 HB3 GLU A 26 9.340 -10.008 -0.940 1.00 0.00 H new ATOM 0 HG2 GLU A 26 8.339 -12.404 0.651 1.00 0.00 H new ATOM 0 HG3 GLU A 26 9.875 -12.252 -0.179 1.00 0.00 H new ATOM 351 N GLN A 27 6.075 -9.107 -1.626 1.00 0.00 N ATOM 352 CA GLN A 27 5.416 -8.270 -2.617 1.00 0.00 C ATOM 353 C GLN A 27 4.536 -7.216 -1.945 1.00 0.00 C ATOM 354 O GLN A 27 4.552 -6.061 -2.366 1.00 0.00 O ATOM 355 CB GLN A 27 4.619 -9.143 -3.599 1.00 0.00 C ATOM 356 CG GLN A 27 5.474 -9.666 -4.764 1.00 0.00 C ATOM 357 CD GLN A 27 6.659 -10.534 -4.335 1.00 0.00 C ATOM 358 OE1 GLN A 27 6.557 -11.758 -4.309 1.00 0.00 O ATOM 359 NE2 GLN A 27 7.796 -9.911 -4.017 1.00 0.00 N ATOM 0 H GLN A 27 5.809 -10.090 -1.684 1.00 0.00 H new ATOM 0 HA GLN A 27 6.175 -7.733 -3.187 1.00 0.00 H new ATOM 0 HB2 GLN A 27 4.191 -9.989 -3.061 1.00 0.00 H new ATOM 0 HB3 GLN A 27 3.786 -8.564 -3.998 1.00 0.00 H new ATOM 0 HG2 GLN A 27 4.839 -10.245 -5.434 1.00 0.00 H new ATOM 0 HG3 GLN A 27 5.849 -8.816 -5.334 1.00 0.00 H new ATOM 0 HE21 GLN A 27 7.846 -8.893 -4.049 1.00 0.00 H new ATOM 0 HE22 GLN A 27 8.615 -10.453 -3.742 1.00 0.00 H new ATOM 368 N ARG A 28 3.785 -7.595 -0.902 1.00 0.00 N ATOM 369 CA ARG A 28 2.965 -6.667 -0.136 1.00 0.00 C ATOM 370 C ARG A 28 3.827 -5.529 0.410 1.00 0.00 C ATOM 371 O ARG A 28 3.594 -4.374 0.065 1.00 0.00 O ATOM 372 CB ARG A 28 2.226 -7.410 0.985 1.00 0.00 C ATOM 373 CG ARG A 28 1.375 -6.461 1.840 1.00 0.00 C ATOM 374 CD ARG A 28 0.550 -7.238 2.872 1.00 0.00 C ATOM 375 NE ARG A 28 1.381 -8.106 3.719 1.00 0.00 N ATOM 376 CZ ARG A 28 2.180 -7.696 4.718 1.00 0.00 C ATOM 377 NH1 ARG A 28 2.322 -6.394 5.005 1.00 0.00 N ATOM 378 NH2 ARG A 28 2.845 -8.607 5.443 1.00 0.00 N ATOM 0 H ARG A 28 3.734 -8.558 -0.571 1.00 0.00 H new ATOM 0 HA ARG A 28 2.212 -6.228 -0.791 1.00 0.00 H new ATOM 0 HB2 ARG A 28 1.586 -8.178 0.550 1.00 0.00 H new ATOM 0 HB3 ARG A 28 2.950 -7.920 1.621 1.00 0.00 H new ATOM 0 HG2 ARG A 28 2.022 -5.747 2.350 1.00 0.00 H new ATOM 0 HG3 ARG A 28 0.710 -5.885 1.197 1.00 0.00 H new ATOM 0 HD2 ARG A 28 0.006 -6.534 3.502 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -0.194 -7.844 2.356 1.00 0.00 H new ATOM 0 HE ARG A 28 1.348 -9.108 3.532 1.00 0.00 H new ATOM 0 HH11 ARG A 28 1.818 -5.694 4.461 1.00 0.00 H new ATOM 0 HH12 ARG A 28 2.934 -6.104 5.768 1.00 0.00 H new ATOM 0 HH21 ARG A 28 2.741 -9.600 5.234 1.00 0.00 H new ATOM 0 HH22 ARG A 28 3.454 -8.307 6.204 1.00 0.00 H new ATOM 392 N ASN A 29 4.817 -5.847 1.253 1.00 0.00 N ATOM 393 CA ASN A 29 5.660 -4.842 1.890 1.00 0.00 C ATOM 394 C ASN A 29 6.418 -3.996 0.864 1.00 0.00 C ATOM 395 O ASN A 29 6.597 -2.801 1.086 1.00 0.00 O ATOM 396 CB ASN A 29 6.619 -5.494 2.893 1.00 0.00 C ATOM 397 CG ASN A 29 5.889 -5.936 4.161 1.00 0.00 C ATOM 398 OD1 ASN A 29 5.593 -5.117 5.027 1.00 0.00 O ATOM 399 ND2 ASN A 29 5.596 -7.230 4.283 1.00 0.00 N ATOM 0 H ASN A 29 5.051 -6.806 1.509 1.00 0.00 H new ATOM 0 HA ASN A 29 5.005 -4.164 2.437 1.00 0.00 H new ATOM 0 HB2 ASN A 29 7.100 -6.355 2.430 1.00 0.00 H new ATOM 0 HB3 ASN A 29 7.409 -4.789 3.154 1.00 0.00 H new ATOM 0 HD21 ASN A 29 5.111 -7.567 5.115 1.00 0.00 H new ATOM 0 HD22 ASN A 29 5.856 -7.884 3.545 1.00 0.00 H new ATOM 406 N ALA A 30 6.852 -4.591 -0.254 1.00 0.00 N ATOM 407 CA ALA A 30 7.504 -3.867 -1.338 1.00 0.00 C ATOM 408 C ALA A 30 6.562 -2.831 -1.961 1.00 0.00 C ATOM 409 O ALA A 30 6.977 -1.707 -2.235 1.00 0.00 O ATOM 410 CB ALA A 30 8.004 -4.853 -2.396 1.00 0.00 C ATOM 0 H ALA A 30 6.758 -5.592 -0.427 1.00 0.00 H new ATOM 0 HA ALA A 30 8.357 -3.327 -0.927 1.00 0.00 H new ATOM 0 HB1 ALA A 30 8.490 -4.305 -3.203 1.00 0.00 H new ATOM 0 HB2 ALA A 30 8.718 -5.541 -1.943 1.00 0.00 H new ATOM 0 HB3 ALA A 30 7.161 -5.416 -2.796 1.00 0.00 H new ATOM 416 N LYS A 31 5.297 -3.203 -2.187 1.00 0.00 N ATOM 417 CA LYS A 31 4.300 -2.334 -2.799 1.00 0.00 C ATOM 418 C LYS A 31 3.927 -1.197 -1.837 1.00 0.00 C ATOM 419 O LYS A 31 3.885 -0.037 -2.244 1.00 0.00 O ATOM 420 CB LYS A 31 3.110 -3.198 -3.253 1.00 0.00 C ATOM 421 CG LYS A 31 2.295 -2.608 -4.413 1.00 0.00 C ATOM 422 CD LYS A 31 1.293 -1.511 -4.031 1.00 0.00 C ATOM 423 CE LYS A 31 0.245 -1.959 -3.005 1.00 0.00 C ATOM 424 NZ LYS A 31 -0.453 -3.189 -3.414 1.00 0.00 N ATOM 0 H LYS A 31 4.938 -4.127 -1.946 1.00 0.00 H new ATOM 0 HA LYS A 31 4.693 -1.841 -3.688 1.00 0.00 H new ATOM 0 HB2 LYS A 31 3.483 -4.178 -3.550 1.00 0.00 H new ATOM 0 HB3 LYS A 31 2.446 -3.354 -2.403 1.00 0.00 H new ATOM 0 HG2 LYS A 31 2.988 -2.201 -5.150 1.00 0.00 H new ATOM 0 HG3 LYS A 31 1.751 -3.418 -4.900 1.00 0.00 H new ATOM 0 HD2 LYS A 31 1.839 -0.657 -3.630 1.00 0.00 H new ATOM 0 HD3 LYS A 31 0.783 -1.168 -4.931 1.00 0.00 H new ATOM 0 HE2 LYS A 31 0.730 -2.123 -2.043 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -0.484 -1.161 -2.863 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -1.229 -3.385 -2.750 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -0.839 -3.067 -4.372 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 0.216 -3.986 -3.409 1.00 0.00 H new ATOM 438 N ILE A 32 3.696 -1.521 -0.556 1.00 0.00 N ATOM 439 CA ILE A 32 3.493 -0.543 0.512 1.00 0.00 C ATOM 440 C ILE A 32 4.669 0.440 0.554 1.00 0.00 C ATOM 441 O ILE A 32 4.457 1.649 0.602 1.00 0.00 O ATOM 442 CB ILE A 32 3.311 -1.263 1.864 1.00 0.00 C ATOM 443 CG1 ILE A 32 2.036 -2.128 1.925 1.00 0.00 C ATOM 444 CG2 ILE A 32 3.340 -0.278 3.043 1.00 0.00 C ATOM 445 CD1 ILE A 32 0.723 -1.344 1.988 1.00 0.00 C ATOM 0 H ILE A 32 3.645 -2.487 -0.233 1.00 0.00 H new ATOM 0 HA ILE A 32 2.585 0.027 0.312 1.00 0.00 H new ATOM 0 HB ILE A 32 4.163 -1.938 1.950 1.00 0.00 H new ATOM 0 HG12 ILE A 32 2.013 -2.776 1.049 1.00 0.00 H new ATOM 0 HG13 ILE A 32 2.097 -2.776 2.799 1.00 0.00 H new ATOM 0 HG21 ILE A 32 3.209 -0.824 3.977 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.298 0.242 3.059 1.00 0.00 H new ATOM 0 HG23 ILE A 32 2.534 0.448 2.931 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -0.115 -2.040 2.028 1.00 0.00 H new ATOM 0 HD12 ILE A 32 0.716 -0.716 2.879 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.631 -0.716 1.102 1.00 0.00 H new ATOM 457 N LYS A 33 5.904 -0.077 0.529 1.00 0.00 N ATOM 458 CA LYS A 33 7.118 0.725 0.519 1.00 0.00 C ATOM 459 C LYS A 33 7.139 1.669 -0.685 1.00 0.00 C ATOM 460 O LYS A 33 7.456 2.843 -0.522 1.00 0.00 O ATOM 461 CB LYS A 33 8.347 -0.195 0.569 1.00 0.00 C ATOM 462 CG LYS A 33 9.666 0.572 0.406 1.00 0.00 C ATOM 463 CD LYS A 33 10.896 -0.330 0.570 1.00 0.00 C ATOM 464 CE LYS A 33 11.096 -0.807 2.013 1.00 0.00 C ATOM 465 NZ LYS A 33 12.354 -1.557 2.153 1.00 0.00 N ATOM 0 H LYS A 33 6.083 -1.081 0.515 1.00 0.00 H new ATOM 0 HA LYS A 33 7.142 1.358 1.406 1.00 0.00 H new ATOM 0 HB2 LYS A 33 8.357 -0.730 1.519 1.00 0.00 H new ATOM 0 HB3 LYS A 33 8.267 -0.945 -0.218 1.00 0.00 H new ATOM 0 HG2 LYS A 33 9.691 1.039 -0.578 1.00 0.00 H new ATOM 0 HG3 LYS A 33 9.708 1.375 1.141 1.00 0.00 H new ATOM 0 HD2 LYS A 33 10.795 -1.197 -0.083 1.00 0.00 H new ATOM 0 HD3 LYS A 33 11.784 0.212 0.245 1.00 0.00 H new ATOM 0 HE2 LYS A 33 11.104 0.051 2.685 1.00 0.00 H new ATOM 0 HE3 LYS A 33 10.258 -1.437 2.310 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 12.465 -1.868 3.139 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 12.334 -2.388 1.528 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 13.154 -0.946 1.891 1.00 0.00 H new ATOM 479 N SER A 34 6.798 1.173 -1.881 1.00 0.00 N ATOM 480 CA SER A 34 6.759 1.983 -3.094 1.00 0.00 C ATOM 481 C SER A 34 5.806 3.171 -2.932 1.00 0.00 C ATOM 482 O SER A 34 6.183 4.301 -3.238 1.00 0.00 O ATOM 483 CB SER A 34 6.373 1.124 -4.303 1.00 0.00 C ATOM 484 OG SER A 34 7.291 0.064 -4.471 1.00 0.00 O ATOM 0 H SER A 34 6.542 0.197 -2.030 1.00 0.00 H new ATOM 0 HA SER A 34 7.758 2.384 -3.269 1.00 0.00 H new ATOM 0 HB2 SER A 34 5.368 0.724 -4.166 1.00 0.00 H new ATOM 0 HB3 SER A 34 6.351 1.740 -5.202 1.00 0.00 H new ATOM 0 HG SER A 34 7.199 -0.569 -3.728 1.00 0.00 H new ATOM 490 N ILE A 35 4.585 2.917 -2.440 1.00 0.00 N ATOM 491 CA ILE A 35 3.601 3.961 -2.168 1.00 0.00 C ATOM 492 C ILE A 35 4.184 4.972 -1.178 1.00 0.00 C ATOM 493 O ILE A 35 4.168 6.168 -1.447 1.00 0.00 O ATOM 494 CB ILE A 35 2.287 3.352 -1.641 1.00 0.00 C ATOM 495 CG1 ILE A 35 1.600 2.485 -2.709 1.00 0.00 C ATOM 496 CG2 ILE A 35 1.311 4.459 -1.201 1.00 0.00 C ATOM 497 CD1 ILE A 35 0.666 1.454 -2.071 1.00 0.00 C ATOM 0 H ILE A 35 4.256 1.977 -2.221 1.00 0.00 H new ATOM 0 HA ILE A 35 3.367 4.481 -3.097 1.00 0.00 H new ATOM 0 HB ILE A 35 2.546 2.726 -0.787 1.00 0.00 H new ATOM 0 HG12 ILE A 35 1.033 3.122 -3.388 1.00 0.00 H new ATOM 0 HG13 ILE A 35 2.355 1.974 -3.307 1.00 0.00 H new ATOM 0 HG21 ILE A 35 0.390 4.007 -0.833 1.00 0.00 H new ATOM 0 HG22 ILE A 35 1.767 5.052 -0.408 1.00 0.00 H new ATOM 0 HG23 ILE A 35 1.084 5.103 -2.051 1.00 0.00 H new ATOM 0 HD11 ILE A 35 0.196 0.857 -2.852 1.00 0.00 H new ATOM 0 HD12 ILE A 35 1.239 0.802 -1.412 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -0.103 1.968 -1.494 1.00 0.00 H new ATOM 509 N ARG A 36 4.692 4.494 -0.037 1.00 0.00 N ATOM 510 CA ARG A 36 5.233 5.326 1.029 1.00 0.00 C ATOM 511 C ARG A 36 6.367 6.226 0.536 1.00 0.00 C ATOM 512 O ARG A 36 6.407 7.402 0.890 1.00 0.00 O ATOM 513 CB ARG A 36 5.676 4.419 2.183 1.00 0.00 C ATOM 514 CG ARG A 36 6.277 5.204 3.355 1.00 0.00 C ATOM 515 CD ARG A 36 6.488 4.297 4.574 1.00 0.00 C ATOM 516 NE ARG A 36 7.231 3.073 4.244 1.00 0.00 N ATOM 517 CZ ARG A 36 8.548 3.000 3.987 1.00 0.00 C ATOM 518 NH1 ARG A 36 9.316 4.099 3.985 1.00 0.00 N ATOM 519 NH2 ARG A 36 9.101 1.809 3.730 1.00 0.00 N ATOM 0 H ARG A 36 4.737 3.496 0.170 1.00 0.00 H new ATOM 0 HA ARG A 36 4.456 6.003 1.384 1.00 0.00 H new ATOM 0 HB2 ARG A 36 4.820 3.844 2.537 1.00 0.00 H new ATOM 0 HB3 ARG A 36 6.411 3.703 1.815 1.00 0.00 H new ATOM 0 HG2 ARG A 36 7.229 5.642 3.054 1.00 0.00 H new ATOM 0 HG3 ARG A 36 5.617 6.029 3.621 1.00 0.00 H new ATOM 0 HD2 ARG A 36 7.027 4.849 5.344 1.00 0.00 H new ATOM 0 HD3 ARG A 36 5.519 4.028 4.994 1.00 0.00 H new ATOM 0 HE ARG A 36 6.701 2.203 4.207 1.00 0.00 H new ATOM 0 HH11 ARG A 36 8.902 5.011 4.181 1.00 0.00 H new ATOM 0 HH12 ARG A 36 10.314 4.023 3.788 1.00 0.00 H new ATOM 0 HH21 ARG A 36 8.524 0.968 3.730 1.00 0.00 H new ATOM 0 HH22 ARG A 36 10.100 1.742 3.534 1.00 0.00 H new ATOM 533 N ASP A 37 7.280 5.686 -0.276 1.00 0.00 N ATOM 534 CA ASP A 37 8.401 6.432 -0.830 1.00 0.00 C ATOM 535 C ASP A 37 7.898 7.510 -1.793 1.00 0.00 C ATOM 536 O ASP A 37 8.322 8.660 -1.702 1.00 0.00 O ATOM 537 CB ASP A 37 9.377 5.478 -1.535 1.00 0.00 C ATOM 538 CG ASP A 37 10.014 4.443 -0.604 1.00 0.00 C ATOM 539 OD1 ASP A 37 9.959 4.642 0.630 1.00 0.00 O ATOM 540 OD2 ASP A 37 10.554 3.458 -1.153 1.00 0.00 O ATOM 0 H ASP A 37 7.257 4.709 -0.567 1.00 0.00 H new ATOM 0 HA ASP A 37 8.933 6.925 -0.017 1.00 0.00 H new ATOM 0 HB2 ASP A 37 8.848 4.957 -2.333 1.00 0.00 H new ATOM 0 HB3 ASP A 37 10.167 6.064 -2.005 1.00 0.00 H new ATOM 545 N ASP A 38 6.994 7.136 -2.709 1.00 0.00 N ATOM 546 CA ASP A 38 6.415 8.036 -3.698 1.00 0.00 C ATOM 547 C ASP A 38 5.682 9.204 -3.029 1.00 0.00 C ATOM 548 O ASP A 38 5.929 10.362 -3.357 1.00 0.00 O ATOM 549 CB ASP A 38 5.473 7.237 -4.608 1.00 0.00 C ATOM 550 CG ASP A 38 4.792 8.131 -5.641 1.00 0.00 C ATOM 551 OD1 ASP A 38 5.462 8.450 -6.647 1.00 0.00 O ATOM 552 OD2 ASP A 38 3.615 8.481 -5.404 1.00 0.00 O ATOM 0 H ASP A 38 6.643 6.181 -2.779 1.00 0.00 H new ATOM 0 HA ASP A 38 7.215 8.469 -4.299 1.00 0.00 H new ATOM 0 HB2 ASP A 38 6.036 6.455 -5.118 1.00 0.00 H new ATOM 0 HB3 ASP A 38 4.716 6.740 -4.001 1.00 0.00 H new ATOM 557 N CYS A 39 4.777 8.887 -2.098 1.00 0.00 N ATOM 558 CA CYS A 39 3.945 9.847 -1.387 1.00 0.00 C ATOM 559 C CYS A 39 4.776 10.695 -0.423 1.00 0.00 C ATOM 560 O CYS A 39 4.529 11.890 -0.278 1.00 0.00 O ATOM 561 CB CYS A 39 2.835 9.101 -0.639 1.00 0.00 C ATOM 562 SG CYS A 39 1.704 8.180 -1.718 1.00 0.00 S ATOM 0 H CYS A 39 4.602 7.923 -1.814 1.00 0.00 H new ATOM 0 HA CYS A 39 3.496 10.527 -2.111 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.291 8.408 0.068 1.00 0.00 H new ATOM 0 HB3 CYS A 39 2.259 9.819 -0.055 1.00 0.00 H new HETATM 567 N NH2 A 40 5.760 10.087 0.241 1.00 0.00 N TER 570 NH2 A 40