USER MOD reduce.3.24.130724 H: found=0, std=0, add=273, rem=0, adj=5 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 8 MET CE :methyl -174:sc=-0.00498 (180deg=-0.0556) USER MOD Set 1.2: A 11 GLN : amide:sc= 0 K(o=-0.005,f=-0.87) USER MOD Single : A 7 ASN : amide:sc= 0.173 K(o=0.17,f=-7.5!) USER MOD Single : A 9 GLN : amide:sc= 0.243 K(o=0.24,f=-3.1!) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 HIS : no HD1:sc= 0.0487 K(o=0.049,f=-3.3) USER MOD Single : A 22 ASN : amide:sc= 0.0341 K(o=0.034,f=-0.97) USER MOD Single : A 24 ASN : amide:sc= 0.351 K(o=0.35,f=-4.9!) USER MOD Single : A 27 GLN :FLIP amide:sc= 0.439 F(o=-0.17,f=0.44) USER MOD Single : A 29 ASN : amide:sc= 0.871 K(o=0.87,f=0) USER MOD Single : A 31 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.0147) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot 71:sc= 0.569 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 6 1.425 12.658 0.986 1.00 0.00 N ATOM 2 CA PHE A 6 0.423 11.954 1.807 1.00 0.00 C ATOM 3 C PHE A 6 -0.914 12.691 1.788 1.00 0.00 C ATOM 4 O PHE A 6 -0.948 13.916 1.889 1.00 0.00 O ATOM 5 CB PHE A 6 0.930 11.735 3.235 1.00 0.00 C ATOM 6 CG PHE A 6 2.183 10.882 3.303 1.00 0.00 C ATOM 7 CD1 PHE A 6 2.089 9.490 3.118 1.00 0.00 C ATOM 8 CD2 PHE A 6 3.447 11.479 3.470 1.00 0.00 C ATOM 9 CE1 PHE A 6 3.251 8.699 3.114 1.00 0.00 C ATOM 10 CE2 PHE A 6 4.607 10.685 3.478 1.00 0.00 C ATOM 11 CZ PHE A 6 4.510 9.294 3.300 1.00 0.00 C ATOM 0 HA PHE A 6 0.260 10.969 1.369 1.00 0.00 H new ATOM 0 HB2 PHE A 6 1.132 12.703 3.694 1.00 0.00 H new ATOM 0 HB3 PHE A 6 0.144 11.262 3.824 1.00 0.00 H new ATOM 0 HD1 PHE A 6 1.122 9.029 2.979 1.00 0.00 H new ATOM 0 HD2 PHE A 6 3.526 12.549 3.592 1.00 0.00 H new ATOM 0 HE1 PHE A 6 3.176 7.632 2.968 1.00 0.00 H new ATOM 0 HE2 PHE A 6 5.574 11.144 3.621 1.00 0.00 H new ATOM 0 HZ PHE A 6 5.401 8.684 3.306 1.00 0.00 H new ATOM 23 N ASN A 7 -2.008 11.935 1.636 1.00 0.00 N ATOM 24 CA ASN A 7 -3.351 12.439 1.381 1.00 0.00 C ATOM 25 C ASN A 7 -4.338 11.263 1.376 1.00 0.00 C ATOM 26 O ASN A 7 -3.960 10.131 1.675 1.00 0.00 O ATOM 27 CB ASN A 7 -3.365 13.196 0.039 1.00 0.00 C ATOM 28 CG ASN A 7 -2.784 12.346 -1.090 1.00 0.00 C ATOM 29 OD1 ASN A 7 -3.338 11.306 -1.430 1.00 0.00 O ATOM 30 ND2 ASN A 7 -1.660 12.776 -1.667 1.00 0.00 N ATOM 0 H ASN A 7 -1.974 10.917 1.690 1.00 0.00 H new ATOM 0 HA ASN A 7 -3.653 13.134 2.164 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -4.388 13.481 -0.208 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -2.791 14.118 0.134 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -1.233 12.234 -2.418 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -1.228 13.647 -1.357 1.00 0.00 H new ATOM 37 N MET A 8 -5.603 11.532 1.027 1.00 0.00 N ATOM 38 CA MET A 8 -6.667 10.538 0.984 1.00 0.00 C ATOM 39 C MET A 8 -6.381 9.422 -0.023 1.00 0.00 C ATOM 40 O MET A 8 -6.685 8.264 0.253 1.00 0.00 O ATOM 41 CB MET A 8 -8.007 11.212 0.655 1.00 0.00 C ATOM 42 CG MET A 8 -8.429 12.262 1.693 1.00 0.00 C ATOM 43 SD MET A 8 -8.509 11.717 3.424 1.00 0.00 S ATOM 44 CE MET A 8 -9.678 10.340 3.291 1.00 0.00 C ATOM 0 H MET A 8 -5.915 12.467 0.763 1.00 0.00 H new ATOM 0 HA MET A 8 -6.719 10.079 1.971 1.00 0.00 H new ATOM 0 HB2 MET A 8 -7.937 11.686 -0.324 1.00 0.00 H new ATOM 0 HB3 MET A 8 -8.782 10.449 0.584 1.00 0.00 H new ATOM 0 HG2 MET A 8 -7.733 13.099 1.632 1.00 0.00 H new ATOM 0 HG3 MET A 8 -9.411 12.643 1.411 1.00 0.00 H new ATOM 0 HE1 MET A 8 -9.915 9.966 4.287 1.00 0.00 H new ATOM 0 HE2 MET A 8 -10.591 10.684 2.805 1.00 0.00 H new ATOM 0 HE3 MET A 8 -9.232 9.540 2.700 1.00 0.00 H new ATOM 54 N GLN A 9 -5.808 9.750 -1.189 1.00 0.00 N ATOM 55 CA GLN A 9 -5.467 8.750 -2.192 1.00 0.00 C ATOM 56 C GLN A 9 -4.442 7.777 -1.608 1.00 0.00 C ATOM 57 O GLN A 9 -4.638 6.568 -1.675 1.00 0.00 O ATOM 58 CB GLN A 9 -4.943 9.418 -3.470 1.00 0.00 C ATOM 59 CG GLN A 9 -4.893 8.421 -4.633 1.00 0.00 C ATOM 60 CD GLN A 9 -4.001 8.936 -5.758 1.00 0.00 C ATOM 61 OE1 GLN A 9 -2.849 8.524 -5.873 1.00 0.00 O ATOM 62 NE2 GLN A 9 -4.527 9.840 -6.587 1.00 0.00 N ATOM 0 H GLN A 9 -5.573 10.706 -1.455 1.00 0.00 H new ATOM 0 HA GLN A 9 -6.362 8.191 -2.465 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -5.585 10.258 -3.734 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -3.947 9.822 -3.291 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -4.518 7.461 -4.278 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -5.900 8.249 -5.013 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -5.488 10.155 -6.455 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -3.968 10.216 -7.353 1.00 0.00 H new ATOM 71 N CYS A 10 -3.363 8.312 -1.024 1.00 0.00 N ATOM 72 CA CYS A 10 -2.311 7.532 -0.384 1.00 0.00 C ATOM 73 C CYS A 10 -2.874 6.650 0.731 1.00 0.00 C ATOM 74 O CYS A 10 -2.505 5.483 0.829 1.00 0.00 O ATOM 75 CB CYS A 10 -1.226 8.472 0.142 1.00 0.00 C ATOM 76 SG CYS A 10 -0.379 9.396 -1.165 1.00 0.00 S ATOM 0 H CYS A 10 -3.199 9.318 -0.985 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.868 6.864 -1.123 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.674 9.176 0.843 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.492 7.891 0.700 1.00 0.00 H new ATOM 81 N GLN A 11 -3.773 7.198 1.559 1.00 0.00 N ATOM 82 CA GLN A 11 -4.451 6.462 2.619 1.00 0.00 C ATOM 83 C GLN A 11 -5.195 5.250 2.046 1.00 0.00 C ATOM 84 O GLN A 11 -5.027 4.134 2.534 1.00 0.00 O ATOM 85 CB GLN A 11 -5.396 7.410 3.369 1.00 0.00 C ATOM 86 CG GLN A 11 -6.051 6.736 4.581 1.00 0.00 C ATOM 87 CD GLN A 11 -6.979 7.684 5.339 1.00 0.00 C ATOM 88 OE1 GLN A 11 -7.190 8.826 4.936 1.00 0.00 O ATOM 89 NE2 GLN A 11 -7.544 7.208 6.450 1.00 0.00 N ATOM 0 H GLN A 11 -4.049 8.178 1.506 1.00 0.00 H new ATOM 0 HA GLN A 11 -3.716 6.078 3.326 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -4.840 8.288 3.700 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -6.171 7.761 2.688 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -6.617 5.866 4.248 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -5.276 6.373 5.256 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -7.346 6.255 6.755 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -8.174 7.797 6.995 1.00 0.00 H new ATOM 98 N ARG A 12 -6.010 5.472 1.008 1.00 0.00 N ATOM 99 CA ARG A 12 -6.775 4.426 0.341 1.00 0.00 C ATOM 100 C ARG A 12 -5.859 3.389 -0.320 1.00 0.00 C ATOM 101 O ARG A 12 -6.162 2.199 -0.278 1.00 0.00 O ATOM 102 CB ARG A 12 -7.737 5.058 -0.672 1.00 0.00 C ATOM 103 CG ARG A 12 -8.900 5.750 0.053 1.00 0.00 C ATOM 104 CD ARG A 12 -9.771 6.549 -0.919 1.00 0.00 C ATOM 105 NE ARG A 12 -9.068 7.741 -1.408 1.00 0.00 N ATOM 106 CZ ARG A 12 -9.578 8.623 -2.283 1.00 0.00 C ATOM 107 NH1 ARG A 12 -10.798 8.440 -2.807 1.00 0.00 N ATOM 108 NH2 ARG A 12 -8.864 9.700 -2.636 1.00 0.00 N ATOM 0 H ARG A 12 -6.155 6.398 0.606 1.00 0.00 H new ATOM 0 HA ARG A 12 -7.359 3.891 1.089 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -7.203 5.781 -1.288 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -8.123 4.291 -1.343 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -9.510 5.003 0.560 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -8.507 6.415 0.822 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -10.052 5.918 -1.762 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -10.695 6.847 -0.423 1.00 0.00 H new ATOM 0 HE ARG A 12 -8.125 7.912 -1.058 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -11.350 7.624 -2.542 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -11.175 9.117 -3.471 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -7.936 9.848 -2.240 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -9.249 10.372 -3.300 1.00 0.00 H new ATOM 122 N ARG A 13 -4.744 3.827 -0.916 1.00 0.00 N ATOM 123 CA ARG A 13 -3.747 2.951 -1.521 1.00 0.00 C ATOM 124 C ARG A 13 -3.132 2.030 -0.464 1.00 0.00 C ATOM 125 O ARG A 13 -3.052 0.822 -0.684 1.00 0.00 O ATOM 126 CB ARG A 13 -2.675 3.786 -2.235 1.00 0.00 C ATOM 127 CG ARG A 13 -3.192 4.342 -3.569 1.00 0.00 C ATOM 128 CD ARG A 13 -2.377 5.549 -4.046 1.00 0.00 C ATOM 129 NE ARG A 13 -0.937 5.277 -4.080 1.00 0.00 N ATOM 130 CZ ARG A 13 0.001 6.210 -4.315 1.00 0.00 C ATOM 131 NH1 ARG A 13 -0.337 7.479 -4.590 1.00 0.00 N ATOM 132 NH2 ARG A 13 1.295 5.872 -4.278 1.00 0.00 N ATOM 0 H ARG A 13 -4.510 4.817 -0.990 1.00 0.00 H new ATOM 0 HA ARG A 13 -4.232 2.319 -2.266 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -2.365 4.610 -1.592 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -1.792 3.172 -2.413 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -3.156 3.559 -4.326 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -4.237 4.631 -3.460 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -2.712 5.839 -5.042 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -2.568 6.396 -3.387 1.00 0.00 H new ATOM 0 HE ARG A 13 -0.628 4.319 -3.915 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -1.320 7.749 -4.623 1.00 0.00 H new ATOM 0 HH12 ARG A 13 0.389 8.174 -4.766 1.00 0.00 H new ATOM 0 HH21 ARG A 13 1.565 4.910 -4.072 1.00 0.00 H new ATOM 0 HH22 ARG A 13 2.011 6.576 -4.456 1.00 0.00 H new ATOM 146 N PHE A 14 -2.711 2.586 0.681 1.00 0.00 N ATOM 147 CA PHE A 14 -2.189 1.809 1.799 1.00 0.00 C ATOM 148 C PHE A 14 -3.215 0.784 2.281 1.00 0.00 C ATOM 149 O PHE A 14 -2.880 -0.386 2.438 1.00 0.00 O ATOM 150 CB PHE A 14 -1.799 2.720 2.971 1.00 0.00 C ATOM 151 CG PHE A 14 -0.503 3.493 2.819 1.00 0.00 C ATOM 152 CD1 PHE A 14 0.704 2.790 2.648 1.00 0.00 C ATOM 153 CD2 PHE A 14 -0.468 4.869 3.116 1.00 0.00 C ATOM 154 CE1 PHE A 14 1.933 3.456 2.765 1.00 0.00 C ATOM 155 CE2 PHE A 14 0.763 5.537 3.227 1.00 0.00 C ATOM 156 CZ PHE A 14 1.964 4.825 3.073 1.00 0.00 C ATOM 0 H PHE A 14 -2.726 3.591 0.852 1.00 0.00 H new ATOM 0 HA PHE A 14 -1.301 1.287 1.441 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -2.606 3.434 3.132 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -1.729 2.109 3.871 1.00 0.00 H new ATOM 0 HD1 PHE A 14 0.684 1.733 2.426 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -1.390 5.413 3.259 1.00 0.00 H new ATOM 0 HE1 PHE A 14 2.856 2.915 2.618 1.00 0.00 H new ATOM 0 HE2 PHE A 14 0.786 6.597 3.431 1.00 0.00 H new ATOM 0 HZ PHE A 14 2.911 5.331 3.192 1.00 0.00 H new ATOM 166 N TYR A 15 -4.455 1.226 2.521 1.00 0.00 N ATOM 167 CA TYR A 15 -5.543 0.386 3.003 1.00 0.00 C ATOM 168 C TYR A 15 -5.792 -0.787 2.048 1.00 0.00 C ATOM 169 O TYR A 15 -5.853 -1.936 2.483 1.00 0.00 O ATOM 170 CB TYR A 15 -6.787 1.263 3.185 1.00 0.00 C ATOM 171 CG TYR A 15 -8.021 0.551 3.704 1.00 0.00 C ATOM 172 CD1 TYR A 15 -8.130 0.225 5.069 1.00 0.00 C ATOM 173 CD2 TYR A 15 -9.105 0.306 2.839 1.00 0.00 C ATOM 174 CE1 TYR A 15 -9.341 -0.277 5.578 1.00 0.00 C ATOM 175 CE2 TYR A 15 -10.301 -0.234 3.343 1.00 0.00 C ATOM 176 CZ TYR A 15 -10.422 -0.518 4.714 1.00 0.00 C ATOM 177 OH TYR A 15 -11.589 -1.030 5.201 1.00 0.00 O ATOM 0 H TYR A 15 -4.729 2.198 2.381 1.00 0.00 H new ATOM 0 HA TYR A 15 -5.282 -0.056 3.965 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -6.541 2.073 3.872 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -7.030 1.721 2.226 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -7.283 0.360 5.726 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -9.017 0.533 1.787 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -9.440 -0.478 6.635 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -11.127 -0.431 2.676 1.00 0.00 H new ATOM 0 HH TYR A 15 -12.232 -1.133 4.468 1.00 0.00 H new ATOM 187 N GLU A 16 -5.913 -0.499 0.747 1.00 0.00 N ATOM 188 CA GLU A 16 -6.082 -1.501 -0.295 1.00 0.00 C ATOM 189 C GLU A 16 -4.937 -2.515 -0.242 1.00 0.00 C ATOM 190 O GLU A 16 -5.185 -3.711 -0.117 1.00 0.00 O ATOM 191 CB GLU A 16 -6.184 -0.798 -1.659 1.00 0.00 C ATOM 192 CG GLU A 16 -6.438 -1.756 -2.834 1.00 0.00 C ATOM 193 CD GLU A 16 -5.201 -2.554 -3.247 1.00 0.00 C ATOM 194 OE1 GLU A 16 -4.180 -1.904 -3.561 1.00 0.00 O ATOM 195 OE2 GLU A 16 -5.297 -3.801 -3.241 1.00 0.00 O ATOM 0 H GLU A 16 -5.895 0.456 0.389 1.00 0.00 H new ATOM 0 HA GLU A 16 -7.005 -2.059 -0.137 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -6.989 -0.065 -1.620 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -5.261 -0.248 -1.844 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -7.234 -2.449 -2.562 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -6.793 -1.182 -3.690 1.00 0.00 H new ATOM 202 N ALA A 17 -3.692 -2.031 -0.335 1.00 0.00 N ATOM 203 CA ALA A 17 -2.492 -2.856 -0.345 1.00 0.00 C ATOM 204 C ALA A 17 -2.399 -3.742 0.899 1.00 0.00 C ATOM 205 O ALA A 17 -2.018 -4.905 0.794 1.00 0.00 O ATOM 206 CB ALA A 17 -1.261 -1.956 -0.464 1.00 0.00 C ATOM 0 H ALA A 17 -3.494 -1.033 -0.407 1.00 0.00 H new ATOM 0 HA ALA A 17 -2.540 -3.524 -1.205 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -0.361 -2.570 -0.472 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -1.317 -1.383 -1.389 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -1.227 -1.273 0.384 1.00 0.00 H new ATOM 212 N LEU A 18 -2.752 -3.200 2.069 1.00 0.00 N ATOM 213 CA LEU A 18 -2.774 -3.935 3.324 1.00 0.00 C ATOM 214 C LEU A 18 -3.748 -5.109 3.220 1.00 0.00 C ATOM 215 O LEU A 18 -3.396 -6.238 3.554 1.00 0.00 O ATOM 216 CB LEU A 18 -3.158 -2.979 4.465 1.00 0.00 C ATOM 217 CG LEU A 18 -3.179 -3.634 5.856 1.00 0.00 C ATOM 218 CD1 LEU A 18 -1.818 -4.228 6.240 1.00 0.00 C ATOM 219 CD2 LEU A 18 -3.576 -2.575 6.892 1.00 0.00 C ATOM 0 H LEU A 18 -3.033 -2.224 2.165 1.00 0.00 H new ATOM 0 HA LEU A 18 -1.786 -4.342 3.538 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -2.455 -2.146 4.478 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -4.143 -2.561 4.258 1.00 0.00 H new ATOM 0 HG LEU A 18 -3.899 -4.452 5.832 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -1.884 -4.679 7.230 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -1.535 -4.989 5.513 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -1.066 -3.439 6.250 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -3.595 -3.026 7.884 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -2.851 -1.761 6.877 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -4.565 -2.184 6.652 1.00 0.00 H new ATOM 231 N HIS A 19 -4.969 -4.837 2.748 1.00 0.00 N ATOM 232 CA HIS A 19 -6.022 -5.832 2.608 1.00 0.00 C ATOM 233 C HIS A 19 -6.001 -6.419 1.193 1.00 0.00 C ATOM 234 O HIS A 19 -6.997 -6.342 0.476 1.00 0.00 O ATOM 235 CB HIS A 19 -7.371 -5.183 2.944 1.00 0.00 C ATOM 236 CG HIS A 19 -7.358 -4.380 4.219 1.00 0.00 C ATOM 237 ND1 HIS A 19 -6.793 -4.832 5.403 1.00 0.00 N ATOM 238 CD2 HIS A 19 -7.777 -3.101 4.486 1.00 0.00 C ATOM 239 CE1 HIS A 19 -6.886 -3.828 6.293 1.00 0.00 C ATOM 240 NE2 HIS A 19 -7.475 -2.744 5.793 1.00 0.00 N ATOM 0 H HIS A 19 -5.252 -3.903 2.450 1.00 0.00 H new ATOM 0 HA HIS A 19 -5.860 -6.657 3.302 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -7.667 -4.534 2.120 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -8.129 -5.962 3.024 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -8.275 -2.458 3.775 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -6.521 -3.894 7.307 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -7.661 -1.857 6.261 1.00 0.00 H new ATOM 248 N ASP A 20 -4.864 -7.009 0.797 1.00 0.00 N ATOM 249 CA ASP A 20 -4.667 -7.584 -0.530 1.00 0.00 C ATOM 250 C ASP A 20 -4.132 -9.018 -0.422 1.00 0.00 C ATOM 251 O ASP A 20 -2.920 -9.223 -0.468 1.00 0.00 O ATOM 252 CB ASP A 20 -3.725 -6.686 -1.340 1.00 0.00 C ATOM 253 CG ASP A 20 -3.589 -7.177 -2.776 1.00 0.00 C ATOM 254 OD1 ASP A 20 -4.478 -6.838 -3.586 1.00 0.00 O ATOM 255 OD2 ASP A 20 -2.598 -7.891 -3.038 1.00 0.00 O ATOM 0 H ASP A 20 -4.048 -7.098 1.402 1.00 0.00 H new ATOM 0 HA ASP A 20 -5.623 -7.636 -1.051 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -4.103 -5.664 -1.337 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -2.743 -6.664 -0.866 1.00 0.00 H new ATOM 260 N PRO A 21 -5.019 -10.021 -0.299 1.00 0.00 N ATOM 261 CA PRO A 21 -4.665 -11.435 -0.352 1.00 0.00 C ATOM 262 C PRO A 21 -3.980 -11.841 -1.664 1.00 0.00 C ATOM 263 O PRO A 21 -3.235 -12.818 -1.684 1.00 0.00 O ATOM 264 CB PRO A 21 -5.985 -12.199 -0.191 1.00 0.00 C ATOM 265 CG PRO A 21 -6.895 -11.204 0.523 1.00 0.00 C ATOM 266 CD PRO A 21 -6.445 -9.870 -0.065 1.00 0.00 C ATOM 0 HA PRO A 21 -3.943 -11.662 0.432 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -6.396 -12.496 -1.156 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -5.852 -13.110 0.393 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -7.948 -11.401 0.324 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -6.763 -11.237 1.605 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -6.975 -9.649 -0.991 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -6.647 -9.048 0.622 1.00 0.00 H new ATOM 274 N ASN A 22 -4.254 -11.109 -2.753 1.00 0.00 N ATOM 275 CA ASN A 22 -3.779 -11.405 -4.101 1.00 0.00 C ATOM 276 C ASN A 22 -2.255 -11.526 -4.154 1.00 0.00 C ATOM 277 O ASN A 22 -1.736 -12.461 -4.761 1.00 0.00 O ATOM 278 CB ASN A 22 -4.272 -10.328 -5.076 1.00 0.00 C ATOM 279 CG ASN A 22 -5.787 -10.154 -5.007 1.00 0.00 C ATOM 280 OD1 ASN A 22 -6.287 -9.419 -4.157 1.00 0.00 O ATOM 281 ND2 ASN A 22 -6.522 -10.830 -5.891 1.00 0.00 N ATOM 0 H ASN A 22 -4.831 -10.269 -2.713 1.00 0.00 H new ATOM 0 HA ASN A 22 -4.188 -12.371 -4.397 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -3.786 -9.380 -4.847 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -3.983 -10.597 -6.092 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -7.539 -10.748 -5.878 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -6.068 -11.429 -6.580 1.00 0.00 H new ATOM 288 N LEU A 23 -1.546 -10.591 -3.511 1.00 0.00 N ATOM 289 CA LEU A 23 -0.094 -10.612 -3.406 1.00 0.00 C ATOM 290 C LEU A 23 0.320 -11.397 -2.161 1.00 0.00 C ATOM 291 O LEU A 23 -0.487 -11.633 -1.264 1.00 0.00 O ATOM 292 CB LEU A 23 0.445 -9.175 -3.334 1.00 0.00 C ATOM 293 CG LEU A 23 0.195 -8.344 -4.605 1.00 0.00 C ATOM 294 CD1 LEU A 23 0.647 -6.901 -4.348 1.00 0.00 C ATOM 295 CD2 LEU A 23 0.938 -8.903 -5.825 1.00 0.00 C ATOM 0 H LEU A 23 -1.976 -9.792 -3.046 1.00 0.00 H new ATOM 0 HA LEU A 23 0.325 -11.099 -4.287 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.015 -8.668 -2.486 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.517 -9.210 -3.141 1.00 0.00 H new ATOM 0 HG LEU A 23 -0.871 -8.385 -4.829 1.00 0.00 H new ATOM 0 HD11 LEU A 23 0.475 -6.301 -5.242 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.079 -6.484 -3.516 1.00 0.00 H new ATOM 0 HD13 LEU A 23 1.709 -6.891 -4.103 1.00 0.00 H new ATOM 0 HD21 LEU A 23 0.728 -8.281 -6.695 1.00 0.00 H new ATOM 0 HD22 LEU A 23 2.010 -8.904 -5.629 1.00 0.00 H new ATOM 0 HD23 LEU A 23 0.604 -9.922 -6.019 1.00 0.00 H new ATOM 307 N ASN A 24 1.598 -11.790 -2.112 1.00 0.00 N ATOM 308 CA ASN A 24 2.195 -12.448 -0.957 1.00 0.00 C ATOM 309 C ASN A 24 2.764 -11.392 -0.010 1.00 0.00 C ATOM 310 O ASN A 24 2.605 -10.195 -0.238 1.00 0.00 O ATOM 311 CB ASN A 24 3.272 -13.441 -1.414 1.00 0.00 C ATOM 312 CG ASN A 24 4.424 -12.752 -2.142 1.00 0.00 C ATOM 313 OD1 ASN A 24 5.265 -12.101 -1.527 1.00 0.00 O ATOM 314 ND2 ASN A 24 4.457 -12.899 -3.463 1.00 0.00 N ATOM 0 H ASN A 24 2.250 -11.656 -2.885 1.00 0.00 H new ATOM 0 HA ASN A 24 1.435 -13.015 -0.419 1.00 0.00 H new ATOM 0 HB2 ASN A 24 3.661 -13.976 -0.548 1.00 0.00 H new ATOM 0 HB3 ASN A 24 2.822 -14.184 -2.072 1.00 0.00 H new ATOM 0 HD21 ASN A 24 5.202 -12.462 -4.006 1.00 0.00 H new ATOM 0 HD22 ASN A 24 3.738 -13.449 -3.933 1.00 0.00 H new ATOM 321 N GLU A 25 3.429 -11.844 1.056 1.00 0.00 N ATOM 322 CA GLU A 25 3.939 -10.978 2.109 1.00 0.00 C ATOM 323 C GLU A 25 4.996 -10.017 1.565 1.00 0.00 C ATOM 324 O GLU A 25 4.858 -8.808 1.729 1.00 0.00 O ATOM 325 CB GLU A 25 4.470 -11.826 3.271 1.00 0.00 C ATOM 326 CG GLU A 25 4.870 -10.946 4.462 1.00 0.00 C ATOM 327 CD GLU A 25 5.290 -11.795 5.657 1.00 0.00 C ATOM 328 OE1 GLU A 25 6.481 -12.173 5.696 1.00 0.00 O ATOM 329 OE2 GLU A 25 4.412 -12.055 6.508 1.00 0.00 O ATOM 0 H GLU A 25 3.628 -12.833 1.209 1.00 0.00 H new ATOM 0 HA GLU A 25 3.124 -10.362 2.490 1.00 0.00 H new ATOM 0 HB2 GLU A 25 3.707 -12.539 3.583 1.00 0.00 H new ATOM 0 HB3 GLU A 25 5.331 -12.405 2.938 1.00 0.00 H new ATOM 0 HG2 GLU A 25 5.690 -10.289 4.173 1.00 0.00 H new ATOM 0 HG3 GLU A 25 4.033 -10.307 4.743 1.00 0.00 H new ATOM 336 N GLU A 26 6.042 -10.548 0.921 1.00 0.00 N ATOM 337 CA GLU A 26 7.134 -9.757 0.368 1.00 0.00 C ATOM 338 C GLU A 26 6.599 -8.708 -0.609 1.00 0.00 C ATOM 339 O GLU A 26 6.900 -7.525 -0.463 1.00 0.00 O ATOM 340 CB GLU A 26 8.171 -10.699 -0.266 1.00 0.00 C ATOM 341 CG GLU A 26 9.375 -9.970 -0.880 1.00 0.00 C ATOM 342 CD GLU A 26 9.083 -9.416 -2.275 1.00 0.00 C ATOM 343 OE1 GLU A 26 8.772 -10.243 -3.159 1.00 0.00 O ATOM 344 OE2 GLU A 26 9.178 -8.179 -2.434 1.00 0.00 O ATOM 0 H GLU A 26 6.150 -11.551 0.770 1.00 0.00 H new ATOM 0 HA GLU A 26 7.635 -9.202 1.161 1.00 0.00 H new ATOM 0 HB2 GLU A 26 8.528 -11.395 0.493 1.00 0.00 H new ATOM 0 HB3 GLU A 26 7.684 -11.293 -1.040 1.00 0.00 H new ATOM 0 HG2 GLU A 26 9.672 -9.152 -0.224 1.00 0.00 H new ATOM 0 HG3 GLU A 26 10.220 -10.656 -0.936 1.00 0.00 H new ATOM 351 N GLN A 27 5.803 -9.139 -1.594 1.00 0.00 N ATOM 352 CA GLN A 27 5.226 -8.259 -2.603 1.00 0.00 C ATOM 353 C GLN A 27 4.324 -7.189 -1.982 1.00 0.00 C ATOM 354 O GLN A 27 4.366 -6.035 -2.404 1.00 0.00 O ATOM 355 CB GLN A 27 4.453 -9.092 -3.632 1.00 0.00 C ATOM 356 CG GLN A 27 5.387 -9.867 -4.570 1.00 0.00 C ATOM 357 CD GLN A 27 6.167 -8.941 -5.500 1.00 0.00 C ATOM 358 OE1 GLN A 27 5.470 -8.299 -6.440 1.00 0.00 O flip ATOM 359 NE2 GLN A 27 7.381 -8.804 -5.377 1.00 0.00 N flip ATOM 0 H GLN A 27 5.542 -10.118 -1.710 1.00 0.00 H new ATOM 0 HA GLN A 27 6.042 -7.735 -3.102 1.00 0.00 H new ATOM 0 HB2 GLN A 27 3.800 -9.793 -3.112 1.00 0.00 H new ATOM 0 HB3 GLN A 27 3.812 -8.436 -4.221 1.00 0.00 H new ATOM 0 HG2 GLN A 27 6.086 -10.457 -3.978 1.00 0.00 H new ATOM 0 HG3 GLN A 27 4.802 -10.568 -5.165 1.00 0.00 H new ATOM 0 HE21 GLN A 27 7.880 -9.311 -4.646 1.00 0.00 H new ATOM 0 HE22 GLN A 27 7.890 -8.183 -6.005 1.00 0.00 H new ATOM 368 N ARG A 28 3.510 -7.557 -0.987 1.00 0.00 N ATOM 369 CA ARG A 28 2.632 -6.626 -0.293 1.00 0.00 C ATOM 370 C ARG A 28 3.444 -5.573 0.466 1.00 0.00 C ATOM 371 O ARG A 28 3.151 -4.386 0.362 1.00 0.00 O ATOM 372 CB ARG A 28 1.683 -7.409 0.618 1.00 0.00 C ATOM 373 CG ARG A 28 0.785 -6.495 1.458 1.00 0.00 C ATOM 374 CD ARG A 28 -0.409 -7.266 2.033 1.00 0.00 C ATOM 375 NE ARG A 28 0.013 -8.494 2.724 1.00 0.00 N ATOM 376 CZ ARG A 28 -0.049 -9.747 2.239 1.00 0.00 C ATOM 377 NH1 ARG A 28 -0.576 -10.012 1.035 1.00 0.00 N ATOM 378 NH2 ARG A 28 0.428 -10.759 2.975 1.00 0.00 N ATOM 0 H ARG A 28 3.446 -8.515 -0.643 1.00 0.00 H new ATOM 0 HA ARG A 28 2.027 -6.080 -1.017 1.00 0.00 H new ATOM 0 HB2 ARG A 28 1.060 -8.065 0.010 1.00 0.00 H new ATOM 0 HB3 ARG A 28 2.266 -8.048 1.281 1.00 0.00 H new ATOM 0 HG2 ARG A 28 1.365 -6.059 2.271 1.00 0.00 H new ATOM 0 HG3 ARG A 28 0.426 -5.669 0.844 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -0.953 -6.627 2.728 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -1.098 -7.521 1.228 1.00 0.00 H new ATOM 0 HE ARG A 28 0.390 -8.384 3.665 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -0.943 -9.253 0.461 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -0.610 -10.972 0.693 1.00 0.00 H new ATOM 0 HH21 ARG A 28 0.833 -10.575 3.893 1.00 0.00 H new ATOM 0 HH22 ARG A 28 0.386 -11.713 2.618 1.00 0.00 H new ATOM 392 N ASN A 29 4.471 -5.989 1.216 1.00 0.00 N ATOM 393 CA ASN A 29 5.354 -5.067 1.920 1.00 0.00 C ATOM 394 C ASN A 29 6.081 -4.147 0.934 1.00 0.00 C ATOM 395 O ASN A 29 6.243 -2.962 1.214 1.00 0.00 O ATOM 396 CB ASN A 29 6.348 -5.833 2.803 1.00 0.00 C ATOM 397 CG ASN A 29 5.728 -6.244 4.139 1.00 0.00 C ATOM 398 OD1 ASN A 29 6.026 -5.648 5.170 1.00 0.00 O ATOM 399 ND2 ASN A 29 4.863 -7.260 4.135 1.00 0.00 N ATOM 0 H ASN A 29 4.708 -6.972 1.348 1.00 0.00 H new ATOM 0 HA ASN A 29 4.744 -4.440 2.570 1.00 0.00 H new ATOM 0 HB2 ASN A 29 6.692 -6.722 2.274 1.00 0.00 H new ATOM 0 HB3 ASN A 29 7.224 -5.211 2.986 1.00 0.00 H new ATOM 0 HD21 ASN A 29 4.428 -7.563 5.006 1.00 0.00 H new ATOM 0 HD22 ASN A 29 4.637 -7.734 3.261 1.00 0.00 H new ATOM 406 N ALA A 30 6.505 -4.678 -0.220 1.00 0.00 N ATOM 407 CA ALA A 30 7.122 -3.888 -1.276 1.00 0.00 C ATOM 408 C ALA A 30 6.148 -2.832 -1.807 1.00 0.00 C ATOM 409 O ALA A 30 6.539 -1.683 -1.992 1.00 0.00 O ATOM 410 CB ALA A 30 7.626 -4.801 -2.397 1.00 0.00 C ATOM 0 H ALA A 30 6.426 -5.671 -0.441 1.00 0.00 H new ATOM 0 HA ALA A 30 7.980 -3.360 -0.861 1.00 0.00 H new ATOM 0 HB1 ALA A 30 8.085 -4.197 -3.180 1.00 0.00 H new ATOM 0 HB2 ALA A 30 8.363 -5.496 -1.996 1.00 0.00 H new ATOM 0 HB3 ALA A 30 6.789 -5.361 -2.814 1.00 0.00 H new ATOM 416 N LYS A 31 4.883 -3.208 -2.037 1.00 0.00 N ATOM 417 CA LYS A 31 3.832 -2.293 -2.470 1.00 0.00 C ATOM 418 C LYS A 31 3.648 -1.165 -1.449 1.00 0.00 C ATOM 419 O LYS A 31 3.661 0.005 -1.827 1.00 0.00 O ATOM 420 CB LYS A 31 2.540 -3.087 -2.725 1.00 0.00 C ATOM 421 CG LYS A 31 1.308 -2.226 -3.038 1.00 0.00 C ATOM 422 CD LYS A 31 1.454 -1.286 -4.243 1.00 0.00 C ATOM 423 CE LYS A 31 1.846 -1.997 -5.539 1.00 0.00 C ATOM 424 NZ LYS A 31 0.898 -3.067 -5.894 1.00 0.00 N ATOM 0 H LYS A 31 4.562 -4.170 -1.925 1.00 0.00 H new ATOM 0 HA LYS A 31 4.114 -1.814 -3.408 1.00 0.00 H new ATOM 0 HB2 LYS A 31 2.709 -3.771 -3.556 1.00 0.00 H new ATOM 0 HB3 LYS A 31 2.326 -3.698 -1.848 1.00 0.00 H new ATOM 0 HG2 LYS A 31 0.459 -2.886 -3.214 1.00 0.00 H new ATOM 0 HG3 LYS A 31 1.070 -1.628 -2.158 1.00 0.00 H new ATOM 0 HD2 LYS A 31 0.511 -0.761 -4.399 1.00 0.00 H new ATOM 0 HD3 LYS A 31 2.205 -0.530 -4.013 1.00 0.00 H new ATOM 0 HE2 LYS A 31 1.892 -1.271 -6.350 1.00 0.00 H new ATOM 0 HE3 LYS A 31 2.845 -2.420 -5.432 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 1.184 -3.499 -6.796 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 0.897 -3.792 -5.148 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -0.057 -2.667 -5.989 1.00 0.00 H new ATOM 438 N ILE A 32 3.496 -1.507 -0.162 1.00 0.00 N ATOM 439 CA ILE A 32 3.398 -0.539 0.928 1.00 0.00 C ATOM 440 C ILE A 32 4.594 0.421 0.892 1.00 0.00 C ATOM 441 O ILE A 32 4.409 1.634 0.973 1.00 0.00 O ATOM 442 CB ILE A 32 3.284 -1.273 2.281 1.00 0.00 C ATOM 443 CG1 ILE A 32 1.973 -2.074 2.422 1.00 0.00 C ATOM 444 CG2 ILE A 32 3.453 -0.318 3.472 1.00 0.00 C ATOM 445 CD1 ILE A 32 0.716 -1.226 2.634 1.00 0.00 C ATOM 0 H ILE A 32 3.437 -2.476 0.150 1.00 0.00 H new ATOM 0 HA ILE A 32 2.495 0.059 0.803 1.00 0.00 H new ATOM 0 HB ILE A 32 4.107 -1.988 2.293 1.00 0.00 H new ATOM 0 HG12 ILE A 32 1.837 -2.680 1.526 1.00 0.00 H new ATOM 0 HG13 ILE A 32 2.074 -2.763 3.261 1.00 0.00 H new ATOM 0 HG21 ILE A 32 3.365 -0.878 4.403 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.434 0.154 3.424 1.00 0.00 H new ATOM 0 HG23 ILE A 32 2.679 0.449 3.436 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -0.153 -1.879 2.722 1.00 0.00 H new ATOM 0 HD12 ILE A 32 0.823 -0.639 3.546 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.582 -0.556 1.785 1.00 0.00 H new ATOM 457 N LYS A 33 5.813 -0.115 0.759 1.00 0.00 N ATOM 458 CA LYS A 33 7.037 0.672 0.704 1.00 0.00 C ATOM 459 C LYS A 33 7.022 1.644 -0.481 1.00 0.00 C ATOM 460 O LYS A 33 7.372 2.809 -0.313 1.00 0.00 O ATOM 461 CB LYS A 33 8.250 -0.268 0.664 1.00 0.00 C ATOM 462 CG LYS A 33 9.570 0.501 0.794 1.00 0.00 C ATOM 463 CD LYS A 33 10.749 -0.476 0.824 1.00 0.00 C ATOM 464 CE LYS A 33 12.073 0.283 0.947 1.00 0.00 C ATOM 465 NZ LYS A 33 13.219 -0.642 0.974 1.00 0.00 N ATOM 0 H LYS A 33 5.972 -1.120 0.686 1.00 0.00 H new ATOM 0 HA LYS A 33 7.108 1.284 1.603 1.00 0.00 H new ATOM 0 HB2 LYS A 33 8.172 -0.996 1.471 1.00 0.00 H new ATOM 0 HB3 LYS A 33 8.246 -0.827 -0.271 1.00 0.00 H new ATOM 0 HG2 LYS A 33 9.681 1.191 -0.042 1.00 0.00 H new ATOM 0 HG3 LYS A 33 9.562 1.101 1.704 1.00 0.00 H new ATOM 0 HD2 LYS A 33 10.638 -1.163 1.663 1.00 0.00 H new ATOM 0 HD3 LYS A 33 10.752 -1.079 -0.084 1.00 0.00 H new ATOM 0 HE2 LYS A 33 12.179 0.972 0.109 1.00 0.00 H new ATOM 0 HE3 LYS A 33 12.067 0.885 1.856 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 14.102 -0.099 1.058 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 13.128 -1.283 1.788 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 13.237 -1.198 0.095 1.00 0.00 H new ATOM 479 N SER A 34 6.615 1.177 -1.669 1.00 0.00 N ATOM 480 CA SER A 34 6.522 1.997 -2.870 1.00 0.00 C ATOM 481 C SER A 34 5.536 3.151 -2.677 1.00 0.00 C ATOM 482 O SER A 34 5.847 4.285 -3.034 1.00 0.00 O ATOM 483 CB SER A 34 6.119 1.134 -4.071 1.00 0.00 C ATOM 484 OG SER A 34 7.066 0.107 -4.277 1.00 0.00 O ATOM 0 H SER A 34 6.339 0.206 -1.818 1.00 0.00 H new ATOM 0 HA SER A 34 7.504 2.429 -3.064 1.00 0.00 H new ATOM 0 HB2 SER A 34 5.133 0.700 -3.901 1.00 0.00 H new ATOM 0 HB3 SER A 34 6.045 1.754 -4.964 1.00 0.00 H new ATOM 0 HG SER A 34 6.997 -0.552 -3.555 1.00 0.00 H new ATOM 490 N ILE A 35 4.358 2.863 -2.109 1.00 0.00 N ATOM 491 CA ILE A 35 3.341 3.867 -1.814 1.00 0.00 C ATOM 492 C ILE A 35 3.915 4.915 -0.858 1.00 0.00 C ATOM 493 O ILE A 35 3.764 6.109 -1.099 1.00 0.00 O ATOM 494 CB ILE A 35 2.067 3.192 -1.267 1.00 0.00 C ATOM 495 CG1 ILE A 35 1.404 2.354 -2.378 1.00 0.00 C ATOM 496 CG2 ILE A 35 1.062 4.232 -0.742 1.00 0.00 C ATOM 497 CD1 ILE A 35 0.480 1.269 -1.820 1.00 0.00 C ATOM 0 H ILE A 35 4.087 1.917 -1.841 1.00 0.00 H new ATOM 0 HA ILE A 35 3.052 4.386 -2.728 1.00 0.00 H new ATOM 0 HB ILE A 35 2.358 2.548 -0.437 1.00 0.00 H new ATOM 0 HG12 ILE A 35 0.833 3.012 -3.033 1.00 0.00 H new ATOM 0 HG13 ILE A 35 2.178 1.889 -2.989 1.00 0.00 H new ATOM 0 HG21 ILE A 35 0.176 3.723 -0.364 1.00 0.00 H new ATOM 0 HG22 ILE A 35 1.521 4.808 0.062 1.00 0.00 H new ATOM 0 HG23 ILE A 35 0.777 4.904 -1.552 1.00 0.00 H new ATOM 0 HD11 ILE A 35 0.039 0.708 -2.644 1.00 0.00 H new ATOM 0 HD12 ILE A 35 1.054 0.593 -1.187 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -0.312 1.733 -1.232 1.00 0.00 H new ATOM 509 N ARG A 36 4.579 4.470 0.215 1.00 0.00 N ATOM 510 CA ARG A 36 5.170 5.345 1.217 1.00 0.00 C ATOM 511 C ARG A 36 6.257 6.238 0.622 1.00 0.00 C ATOM 512 O ARG A 36 6.305 7.428 0.925 1.00 0.00 O ATOM 513 CB ARG A 36 5.706 4.494 2.372 1.00 0.00 C ATOM 514 CG ARG A 36 6.034 5.334 3.613 1.00 0.00 C ATOM 515 CD ARG A 36 6.111 4.433 4.849 1.00 0.00 C ATOM 516 NE ARG A 36 4.784 3.883 5.171 1.00 0.00 N ATOM 517 CZ ARG A 36 4.506 2.631 5.572 1.00 0.00 C ATOM 518 NH1 ARG A 36 5.477 1.736 5.807 1.00 0.00 N ATOM 519 NH2 ARG A 36 3.227 2.270 5.741 1.00 0.00 N ATOM 0 H ARG A 36 4.719 3.478 0.408 1.00 0.00 H new ATOM 0 HA ARG A 36 4.400 6.017 1.597 1.00 0.00 H new ATOM 0 HB2 ARG A 36 4.968 3.736 2.634 1.00 0.00 H new ATOM 0 HB3 ARG A 36 6.603 3.967 2.046 1.00 0.00 H new ATOM 0 HG2 ARG A 36 6.982 5.853 3.471 1.00 0.00 H new ATOM 0 HG3 ARG A 36 5.271 6.099 3.757 1.00 0.00 H new ATOM 0 HD2 ARG A 36 6.814 3.620 4.670 1.00 0.00 H new ATOM 0 HD3 ARG A 36 6.491 5.002 5.698 1.00 0.00 H new ATOM 0 HE ARG A 36 3.992 4.519 5.080 1.00 0.00 H new ATOM 0 HH11 ARG A 36 6.454 1.999 5.682 1.00 0.00 H new ATOM 0 HH12 ARG A 36 5.238 0.792 6.111 1.00 0.00 H new ATOM 0 HH21 ARG A 36 2.480 2.942 5.566 1.00 0.00 H new ATOM 0 HH22 ARG A 36 3.000 1.323 6.045 1.00 0.00 H new ATOM 533 N ASP A 37 7.120 5.669 -0.226 1.00 0.00 N ATOM 534 CA ASP A 37 8.179 6.393 -0.911 1.00 0.00 C ATOM 535 C ASP A 37 7.590 7.474 -1.821 1.00 0.00 C ATOM 536 O ASP A 37 8.000 8.630 -1.752 1.00 0.00 O ATOM 537 CB ASP A 37 9.039 5.399 -1.702 1.00 0.00 C ATOM 538 CG ASP A 37 10.165 6.103 -2.452 1.00 0.00 C ATOM 539 OD1 ASP A 37 11.183 6.409 -1.793 1.00 0.00 O ATOM 540 OD2 ASP A 37 9.988 6.325 -3.669 1.00 0.00 O ATOM 0 H ASP A 37 7.096 4.675 -0.455 1.00 0.00 H new ATOM 0 HA ASP A 37 8.811 6.896 -0.180 1.00 0.00 H new ATOM 0 HB2 ASP A 37 9.461 4.660 -1.021 1.00 0.00 H new ATOM 0 HB3 ASP A 37 8.412 4.858 -2.411 1.00 0.00 H new ATOM 545 N ASP A 38 6.626 7.088 -2.665 1.00 0.00 N ATOM 546 CA ASP A 38 5.944 7.970 -3.602 1.00 0.00 C ATOM 547 C ASP A 38 5.270 9.138 -2.876 1.00 0.00 C ATOM 548 O ASP A 38 5.491 10.296 -3.223 1.00 0.00 O ATOM 549 CB ASP A 38 4.920 7.148 -4.396 1.00 0.00 C ATOM 550 CG ASP A 38 4.072 8.023 -5.315 1.00 0.00 C ATOM 551 OD1 ASP A 38 4.621 8.466 -6.346 1.00 0.00 O ATOM 552 OD2 ASP A 38 2.889 8.234 -4.967 1.00 0.00 O ATOM 0 H ASP A 38 6.294 6.125 -2.711 1.00 0.00 H new ATOM 0 HA ASP A 38 6.674 8.402 -4.287 1.00 0.00 H new ATOM 0 HB2 ASP A 38 5.441 6.397 -4.990 1.00 0.00 H new ATOM 0 HB3 ASP A 38 4.270 6.613 -3.704 1.00 0.00 H new ATOM 557 N CYS A 39 4.441 8.822 -1.878 1.00 0.00 N ATOM 558 CA CYS A 39 3.638 9.787 -1.141 1.00 0.00 C ATOM 559 C CYS A 39 4.481 10.633 -0.183 1.00 0.00 C ATOM 560 O CYS A 39 4.132 11.778 0.093 1.00 0.00 O ATOM 561 CB CYS A 39 2.527 9.044 -0.397 1.00 0.00 C ATOM 562 SG CYS A 39 1.306 8.283 -1.499 1.00 0.00 S ATOM 0 H CYS A 39 4.310 7.863 -1.556 1.00 0.00 H new ATOM 0 HA CYS A 39 3.197 10.486 -1.852 1.00 0.00 H new ATOM 0 HB2 CYS A 39 2.973 8.270 0.228 1.00 0.00 H new ATOM 0 HB3 CYS A 39 2.019 9.740 0.271 1.00 0.00 H new HETATM 567 N NH2 A 40 5.585 10.090 0.332 1.00 0.00 N TER 570 NH2 A 40