USER MOD reduce.3.24.130724 H: found=0, std=0, add=300, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 293 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 Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 ASN :FLIP amide:sc= -0.956 F(o=-2.1,f=-0.96) USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= -6.25! C(o=-6.3!,f=-8.8!) USER MOD Single : A 13 ASN :FLIP amide:sc= -3.22! C(o=-4.8!,f=-3.2!) USER MOD Single : A 14 HIS :FLIP no HD1:sc= -0.217 F(o=-0.89,f=-0.22) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 61:sc= 0.947 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot -53:sc= 0.736 USER MOD Single : A 40 ASN : amide:sc= -0.0113 X(o=-0.011,f=-0.45) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.927 -0.139 1.574 1.00 0.00 N ATOM 2 CA GLY A 1 3.374 1.214 1.295 1.00 0.00 C ATOM 3 C GLY A 1 4.764 1.212 0.655 1.00 0.00 C ATOM 4 O GLY A 1 5.760 1.482 1.324 1.00 0.00 O ATOM 0 H1 GLY A 1 1.982 -0.110 2.008 1.00 0.00 H new ATOM 0 H2 GLY A 1 2.884 -0.680 0.687 1.00 0.00 H new ATOM 0 H3 GLY A 1 3.594 -0.597 2.228 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.664 1.705 0.629 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.396 1.791 2.219 1.00 0.00 H new ATOM 8 N PHE A 2 4.786 0.905 -0.633 1.00 0.00 N ATOM 9 CA PHE A 2 6.037 0.863 -1.372 1.00 0.00 C ATOM 10 C PHE A 2 6.440 2.261 -1.846 1.00 0.00 C ATOM 11 O PHE A 2 7.351 2.406 -2.659 1.00 0.00 O ATOM 12 CB PHE A 2 5.806 -0.029 -2.593 1.00 0.00 C ATOM 13 CG PHE A 2 5.643 -1.513 -2.258 1.00 0.00 C ATOM 14 CD1 PHE A 2 6.737 -2.318 -2.186 1.00 0.00 C ATOM 15 CD2 PHE A 2 4.405 -2.027 -2.030 1.00 0.00 C ATOM 16 CE1 PHE A 2 6.587 -3.695 -1.875 1.00 0.00 C ATOM 17 CE2 PHE A 2 4.254 -3.405 -1.719 1.00 0.00 C ATOM 18 CZ PHE A 2 5.348 -4.209 -1.648 1.00 0.00 C ATOM 0 H PHE A 2 3.957 0.683 -1.185 1.00 0.00 H new ATOM 0 HA PHE A 2 6.834 0.480 -0.734 1.00 0.00 H new ATOM 0 HB2 PHE A 2 4.914 0.315 -3.118 1.00 0.00 H new ATOM 0 HB3 PHE A 2 6.645 0.088 -3.279 1.00 0.00 H new ATOM 0 HD1 PHE A 2 7.720 -1.909 -2.366 1.00 0.00 H new ATOM 0 HD2 PHE A 2 3.536 -1.388 -2.085 1.00 0.00 H new ATOM 0 HE1 PHE A 2 7.456 -4.334 -1.819 1.00 0.00 H new ATOM 0 HE2 PHE A 2 3.271 -3.814 -1.539 1.00 0.00 H new ATOM 0 HZ PHE A 2 5.233 -5.256 -1.411 1.00 0.00 H new ATOM 28 N GLY A 3 5.741 3.255 -1.317 1.00 0.00 N ATOM 29 CA GLY A 3 6.015 4.636 -1.676 1.00 0.00 C ATOM 30 C GLY A 3 4.744 5.484 -1.603 1.00 0.00 C ATOM 31 O GLY A 3 4.764 6.595 -1.075 1.00 0.00 O ATOM 0 H GLY A 3 4.986 3.131 -0.643 1.00 0.00 H new ATOM 0 HA2 GLY A 3 6.770 5.047 -1.005 1.00 0.00 H new ATOM 0 HA3 GLY A 3 6.427 4.678 -2.684 1.00 0.00 H new ATOM 35 N CYS A 4 3.668 4.927 -2.139 1.00 0.00 N ATOM 36 CA CYS A 4 2.390 5.619 -2.142 1.00 0.00 C ATOM 37 C CYS A 4 1.768 5.483 -0.750 1.00 0.00 C ATOM 38 O CYS A 4 2.148 4.604 0.020 1.00 0.00 O ATOM 39 CB CYS A 4 1.462 5.087 -3.236 1.00 0.00 C ATOM 40 SG CYS A 4 1.244 6.206 -4.668 1.00 0.00 S ATOM 0 H CYS A 4 3.655 4.005 -2.574 1.00 0.00 H new ATOM 0 HA CYS A 4 2.544 6.674 -2.369 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.853 4.134 -3.593 1.00 0.00 H new ATOM 0 HB3 CYS A 4 0.484 4.886 -2.798 1.00 0.00 H new ATOM 45 N PRO A 5 0.798 6.392 -0.463 1.00 0.00 N ATOM 46 CA PRO A 5 0.408 7.401 -1.433 1.00 0.00 C ATOM 47 C PRO A 5 1.462 8.506 -1.529 1.00 0.00 C ATOM 48 O PRO A 5 2.224 8.725 -0.588 1.00 0.00 O ATOM 49 CB PRO A 5 -0.942 7.909 -0.952 1.00 0.00 C ATOM 50 CG PRO A 5 -1.042 7.504 0.510 1.00 0.00 C ATOM 51 CD PRO A 5 0.049 6.483 0.786 1.00 0.00 C ATOM 0 HA PRO A 5 0.332 7.003 -2.445 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -1.015 8.991 -1.064 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -1.754 7.473 -1.535 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -0.923 8.374 1.156 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -2.024 7.081 0.723 1.00 0.00 H new ATOM 0 HD2 PRO A 5 0.689 6.801 1.609 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -0.374 5.518 1.065 1.00 0.00 H new ATOM 59 N GLY A 6 1.472 9.173 -2.673 1.00 0.00 N ATOM 60 CA GLY A 6 2.420 10.249 -2.905 1.00 0.00 C ATOM 61 C GLY A 6 3.792 9.697 -3.299 1.00 0.00 C ATOM 62 O GLY A 6 4.793 9.989 -2.648 1.00 0.00 O ATOM 0 H GLY A 6 0.838 8.989 -3.450 1.00 0.00 H new ATOM 0 HA2 GLY A 6 2.047 10.903 -3.693 1.00 0.00 H new ATOM 0 HA3 GLY A 6 2.513 10.856 -2.005 1.00 0.00 H new ATOM 66 N ASN A 7 3.792 8.908 -4.363 1.00 0.00 N ATOM 67 CA ASN A 7 5.024 8.312 -4.852 1.00 0.00 C ATOM 68 C ASN A 7 4.687 7.133 -5.766 1.00 0.00 C ATOM 69 O ASN A 7 4.711 5.980 -5.334 1.00 0.00 O ATOM 70 CB ASN A 7 5.877 7.785 -3.696 1.00 0.00 C ATOM 71 CG ASN A 7 7.176 8.583 -3.565 1.00 0.00 C ATOM 72 OD1 ASN A 7 7.898 8.630 -4.681 1.00 0.00 O flip ATOM 73 ND2 ASN A 7 7.500 9.122 -2.520 1.00 0.00 N flip ATOM 0 H ASN A 7 2.959 8.667 -4.900 1.00 0.00 H new ATOM 0 HA ASN A 7 5.580 9.080 -5.390 1.00 0.00 H new ATOM 0 HB2 ASN A 7 5.313 7.847 -2.765 1.00 0.00 H new ATOM 0 HB3 ASN A 7 6.108 6.732 -3.860 1.00 0.00 H new ATOM 0 HD21 ASN A 7 6.899 9.046 -1.699 1.00 0.00 H new ATOM 0 HD22 ASN A 7 8.372 9.648 -2.467 1.00 0.00 H new ATOM 80 N GLN A 8 4.381 7.460 -7.013 1.00 0.00 N ATOM 81 CA GLN A 8 4.040 6.442 -7.992 1.00 0.00 C ATOM 82 C GLN A 8 5.292 5.990 -8.745 1.00 0.00 C ATOM 83 O GLN A 8 5.371 4.847 -9.195 1.00 0.00 O ATOM 84 CB GLN A 8 2.971 6.951 -8.962 1.00 0.00 C ATOM 85 CG GLN A 8 2.571 5.860 -9.957 1.00 0.00 C ATOM 86 CD GLN A 8 2.587 6.396 -11.391 1.00 0.00 C ATOM 87 OE1 GLN A 8 3.629 6.625 -11.984 1.00 0.00 O ATOM 88 NE2 GLN A 8 1.378 6.580 -11.913 1.00 0.00 N ATOM 0 H GLN A 8 4.362 8.416 -7.368 1.00 0.00 H new ATOM 0 HA GLN A 8 3.626 5.582 -7.465 1.00 0.00 H new ATOM 0 HB2 GLN A 8 2.094 7.278 -8.404 1.00 0.00 H new ATOM 0 HB3 GLN A 8 3.348 7.820 -9.501 1.00 0.00 H new ATOM 0 HG2 GLN A 8 3.256 5.016 -9.872 1.00 0.00 H new ATOM 0 HG3 GLN A 8 1.575 5.488 -9.715 1.00 0.00 H new ATOM 0 HE21 GLN A 8 0.547 6.368 -11.361 1.00 0.00 H new ATOM 0 HE22 GLN A 8 1.282 6.933 -12.865 1.00 0.00 H new ATOM 97 N LEU A 9 6.240 6.909 -8.860 1.00 0.00 N ATOM 98 CA LEU A 9 7.485 6.618 -9.550 1.00 0.00 C ATOM 99 C LEU A 9 8.328 5.669 -8.697 1.00 0.00 C ATOM 100 O LEU A 9 9.168 4.938 -9.219 1.00 0.00 O ATOM 101 CB LEU A 9 8.206 7.914 -9.923 1.00 0.00 C ATOM 102 CG LEU A 9 8.989 8.594 -8.799 1.00 0.00 C ATOM 103 CD1 LEU A 9 10.373 9.032 -9.281 1.00 0.00 C ATOM 104 CD2 LEU A 9 8.194 9.759 -8.203 1.00 0.00 C ATOM 0 H LEU A 9 6.171 7.856 -8.487 1.00 0.00 H new ATOM 0 HA LEU A 9 7.287 6.108 -10.492 1.00 0.00 H new ATOM 0 HB2 LEU A 9 8.894 7.701 -10.741 1.00 0.00 H new ATOM 0 HB3 LEU A 9 7.468 8.620 -10.303 1.00 0.00 H new ATOM 0 HG LEU A 9 9.142 7.867 -8.001 1.00 0.00 H new ATOM 0 HD11 LEU A 9 10.908 9.513 -8.462 1.00 0.00 H new ATOM 0 HD12 LEU A 9 10.933 8.160 -9.619 1.00 0.00 H new ATOM 0 HD13 LEU A 9 10.265 9.736 -10.106 1.00 0.00 H new ATOM 0 HD21 LEU A 9 8.774 10.225 -7.406 1.00 0.00 H new ATOM 0 HD22 LEU A 9 7.989 10.495 -8.980 1.00 0.00 H new ATOM 0 HD23 LEU A 9 7.253 9.388 -7.798 1.00 0.00 H new ATOM 116 N LYS A 10 8.074 5.711 -7.397 1.00 0.00 N ATOM 117 CA LYS A 10 8.799 4.863 -6.465 1.00 0.00 C ATOM 118 C LYS A 10 8.362 3.410 -6.657 1.00 0.00 C ATOM 119 O LYS A 10 9.128 2.487 -6.385 1.00 0.00 O ATOM 120 CB LYS A 10 8.627 5.373 -5.033 1.00 0.00 C ATOM 121 CG LYS A 10 9.968 5.401 -4.297 1.00 0.00 C ATOM 122 CD LYS A 10 9.767 5.254 -2.786 1.00 0.00 C ATOM 123 CE LYS A 10 10.761 6.123 -2.014 1.00 0.00 C ATOM 124 NZ LYS A 10 10.360 6.232 -0.593 1.00 0.00 N ATOM 0 H LYS A 10 7.377 6.319 -6.967 1.00 0.00 H new ATOM 0 HA LYS A 10 9.869 4.903 -6.667 1.00 0.00 H new ATOM 0 HB2 LYS A 10 8.196 6.374 -5.049 1.00 0.00 H new ATOM 0 HB3 LYS A 10 7.927 4.733 -4.497 1.00 0.00 H new ATOM 0 HG2 LYS A 10 10.605 4.596 -4.663 1.00 0.00 H new ATOM 0 HG3 LYS A 10 10.484 6.337 -4.510 1.00 0.00 H new ATOM 0 HD2 LYS A 10 8.748 5.538 -2.522 1.00 0.00 H new ATOM 0 HD3 LYS A 10 9.892 4.210 -2.499 1.00 0.00 H new ATOM 0 HE2 LYS A 10 11.760 5.693 -2.084 1.00 0.00 H new ATOM 0 HE3 LYS A 10 10.809 7.116 -2.462 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 11.046 6.825 -0.083 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 9.416 6.663 -0.531 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 10.337 5.284 -0.165 1.00 0.00 H new ATOM 137 N CYS A 11 7.132 3.252 -7.125 1.00 0.00 N ATOM 138 CA CYS A 11 6.584 1.927 -7.357 1.00 0.00 C ATOM 139 C CYS A 11 7.257 1.339 -8.598 1.00 0.00 C ATOM 140 O CYS A 11 7.456 0.128 -8.686 1.00 0.00 O ATOM 141 CB CYS A 11 5.061 1.961 -7.497 1.00 0.00 C ATOM 142 SG CYS A 11 4.175 2.697 -6.073 1.00 0.00 S ATOM 0 H CYS A 11 6.500 4.020 -7.350 1.00 0.00 H new ATOM 0 HA CYS A 11 6.790 1.290 -6.497 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.805 2.522 -8.396 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.701 0.943 -7.644 1.00 0.00 H new ATOM 147 N ASN A 12 7.590 2.223 -9.527 1.00 0.00 N ATOM 148 CA ASN A 12 8.238 1.807 -10.759 1.00 0.00 C ATOM 149 C ASN A 12 9.711 1.505 -10.479 1.00 0.00 C ATOM 150 O ASN A 12 10.239 0.492 -10.935 1.00 0.00 O ATOM 151 CB ASN A 12 8.174 2.912 -11.815 1.00 0.00 C ATOM 152 CG ASN A 12 6.727 3.335 -12.079 1.00 0.00 C ATOM 153 OD1 ASN A 12 5.950 3.581 -11.170 1.00 0.00 O ATOM 154 ND2 ASN A 12 6.410 3.406 -13.369 1.00 0.00 N ATOM 0 H ASN A 12 7.423 3.226 -9.451 1.00 0.00 H new ATOM 0 HA ASN A 12 7.720 0.923 -11.130 1.00 0.00 H new ATOM 0 HB2 ASN A 12 8.753 3.773 -11.481 1.00 0.00 H new ATOM 0 HB3 ASN A 12 8.629 2.561 -12.741 1.00 0.00 H new ATOM 0 HD21 ASN A 12 5.468 3.680 -13.648 1.00 0.00 H new ATOM 0 HD22 ASN A 12 7.109 3.187 -14.079 1.00 0.00 H new ATOM 161 N ASN A 13 10.335 2.403 -9.731 1.00 0.00 N ATOM 162 CA ASN A 13 11.737 2.247 -9.385 1.00 0.00 C ATOM 163 C ASN A 13 11.902 1.018 -8.489 1.00 0.00 C ATOM 164 O ASN A 13 12.969 0.408 -8.457 1.00 0.00 O ATOM 165 CB ASN A 13 12.254 3.464 -8.617 1.00 0.00 C ATOM 166 CG ASN A 13 11.760 4.765 -9.253 1.00 0.00 C ATOM 167 OD1 ASN A 13 11.514 5.736 -8.378 1.00 0.00 O flip ATOM 168 ND2 ASN A 13 11.610 4.879 -10.459 1.00 0.00 N flip ATOM 0 H ASN A 13 9.894 3.242 -9.355 1.00 0.00 H new ATOM 0 HA ASN A 13 12.303 2.138 -10.310 1.00 0.00 H new ATOM 0 HB2 ASN A 13 11.921 3.413 -7.580 1.00 0.00 H new ATOM 0 HB3 ASN A 13 13.344 3.453 -8.603 1.00 0.00 H new ATOM 0 HD21 ASN A 13 11.818 4.093 -11.075 1.00 0.00 H new ATOM 0 HD22 ASN A 13 11.277 5.760 -10.850 1.00 0.00 H new ATOM 175 N HIS A 14 10.830 0.692 -7.782 1.00 0.00 N ATOM 176 CA HIS A 14 10.843 -0.455 -6.889 1.00 0.00 C ATOM 177 C HIS A 14 10.710 -1.742 -7.703 1.00 0.00 C ATOM 178 O HIS A 14 11.476 -2.685 -7.508 1.00 0.00 O ATOM 179 CB HIS A 14 9.761 -0.318 -5.815 1.00 0.00 C ATOM 180 CG HIS A 14 9.182 -1.634 -5.356 1.00 0.00 C ATOM 181 ND1 HIS A 14 8.101 -2.336 -5.803 1.00 0.00 N flip ATOM 182 CD2 HIS A 14 9.726 -2.372 -4.320 1.00 0.00 C flip ATOM 183 CE1 HIS A 14 7.992 -3.444 -5.080 1.00 0.00 C flip ATOM 184 NE2 HIS A 14 8.998 -3.467 -4.159 1.00 0.00 N flip ATOM 0 H HIS A 14 9.947 1.202 -7.809 1.00 0.00 H new ATOM 0 HA HIS A 14 11.796 -0.498 -6.361 1.00 0.00 H new ATOM 0 HB2 HIS A 14 10.182 0.202 -4.954 1.00 0.00 H new ATOM 0 HB3 HIS A 14 8.956 0.306 -6.202 1.00 0.00 H new ATOM 0 HD2 HIS A 14 10.596 -2.101 -3.741 1.00 0.00 H new ATOM 0 HE1 HIS A 14 7.232 -4.202 -5.201 1.00 0.00 H new ATOM 0 HE2 HIS A 14 9.161 -4.199 -3.468 1.00 0.00 H new ATOM 192 N CYS A 15 9.734 -1.741 -8.599 1.00 0.00 N ATOM 193 CA CYS A 15 9.492 -2.898 -9.443 1.00 0.00 C ATOM 194 C CYS A 15 10.706 -3.090 -10.354 1.00 0.00 C ATOM 195 O CYS A 15 10.948 -4.191 -10.847 1.00 0.00 O ATOM 196 CB CYS A 15 8.196 -2.753 -10.243 1.00 0.00 C ATOM 197 SG CYS A 15 6.693 -2.499 -9.231 1.00 0.00 S ATOM 0 H CYS A 15 9.102 -0.957 -8.759 1.00 0.00 H new ATOM 0 HA CYS A 15 9.361 -3.784 -8.822 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.301 -1.912 -10.929 1.00 0.00 H new ATOM 0 HB3 CYS A 15 8.060 -3.647 -10.852 1.00 0.00 H new ATOM 202 N LYS A 16 11.437 -2.004 -10.550 1.00 0.00 N ATOM 203 CA LYS A 16 12.620 -2.039 -11.393 1.00 0.00 C ATOM 204 C LYS A 16 13.810 -2.546 -10.574 1.00 0.00 C ATOM 205 O LYS A 16 14.666 -3.260 -11.093 1.00 0.00 O ATOM 206 CB LYS A 16 12.857 -0.674 -12.041 1.00 0.00 C ATOM 207 CG LYS A 16 14.350 -0.342 -12.091 1.00 0.00 C ATOM 208 CD LYS A 16 14.780 0.446 -10.851 1.00 0.00 C ATOM 209 CE LYS A 16 16.150 1.092 -11.059 1.00 0.00 C ATOM 210 NZ LYS A 16 16.009 2.397 -11.742 1.00 0.00 N ATOM 0 H LYS A 16 11.233 -1.093 -10.139 1.00 0.00 H new ATOM 0 HA LYS A 16 12.479 -2.737 -12.218 1.00 0.00 H new ATOM 0 HB2 LYS A 16 12.446 -0.671 -13.051 1.00 0.00 H new ATOM 0 HB3 LYS A 16 12.328 0.096 -11.479 1.00 0.00 H new ATOM 0 HG2 LYS A 16 14.929 -1.263 -12.159 1.00 0.00 H new ATOM 0 HG3 LYS A 16 14.567 0.238 -12.988 1.00 0.00 H new ATOM 0 HD2 LYS A 16 14.041 1.216 -10.631 1.00 0.00 H new ATOM 0 HD3 LYS A 16 14.815 -0.218 -9.988 1.00 0.00 H new ATOM 0 HE2 LYS A 16 16.644 1.230 -10.097 1.00 0.00 H new ATOM 0 HE3 LYS A 16 16.784 0.432 -11.651 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 16.949 2.822 -11.876 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 15.558 2.257 -12.668 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 15.422 3.030 -11.163 1.00 0.00 H new ATOM 223 N SER A 17 13.823 -2.157 -9.308 1.00 0.00 N ATOM 224 CA SER A 17 14.893 -2.563 -8.412 1.00 0.00 C ATOM 225 C SER A 17 14.802 -4.064 -8.135 1.00 0.00 C ATOM 226 O SER A 17 15.819 -4.725 -7.933 1.00 0.00 O ATOM 227 CB SER A 17 14.842 -1.776 -7.101 1.00 0.00 C ATOM 228 OG SER A 17 15.940 -2.088 -6.247 1.00 0.00 O ATOM 0 H SER A 17 13.110 -1.565 -8.881 1.00 0.00 H new ATOM 0 HA SER A 17 15.845 -2.347 -8.896 1.00 0.00 H new ATOM 0 HB2 SER A 17 14.845 -0.708 -7.319 1.00 0.00 H new ATOM 0 HB3 SER A 17 13.907 -1.993 -6.584 1.00 0.00 H new ATOM 0 HG SER A 17 15.872 -1.564 -5.422 1.00 0.00 H new ATOM 234 N ILE A 18 13.573 -4.560 -8.132 1.00 0.00 N ATOM 235 CA ILE A 18 13.336 -5.972 -7.883 1.00 0.00 C ATOM 236 C ILE A 18 13.598 -6.762 -9.167 1.00 0.00 C ATOM 237 O ILE A 18 14.432 -7.666 -9.183 1.00 0.00 O ATOM 238 CB ILE A 18 11.935 -6.184 -7.304 1.00 0.00 C ATOM 239 CG1 ILE A 18 10.859 -5.882 -8.348 1.00 0.00 C ATOM 240 CG2 ILE A 18 11.740 -5.368 -6.026 1.00 0.00 C ATOM 241 CD1 ILE A 18 9.468 -5.852 -7.710 1.00 0.00 C ATOM 0 H ILE A 18 12.731 -4.009 -8.298 1.00 0.00 H new ATOM 0 HA ILE A 18 14.028 -6.349 -7.130 1.00 0.00 H new ATOM 0 HB ILE A 18 11.833 -7.235 -7.032 1.00 0.00 H new ATOM 0 HG12 ILE A 18 11.066 -4.923 -8.822 1.00 0.00 H new ATOM 0 HG13 ILE A 18 10.887 -6.638 -9.133 1.00 0.00 H new ATOM 0 HG21 ILE A 18 10.736 -5.537 -5.636 1.00 0.00 H new ATOM 0 HG22 ILE A 18 12.475 -5.676 -5.282 1.00 0.00 H new ATOM 0 HG23 ILE A 18 11.869 -4.309 -6.247 1.00 0.00 H new ATOM 0 HD11 ILE A 18 8.722 -5.635 -8.474 1.00 0.00 H new ATOM 0 HD12 ILE A 18 9.254 -6.821 -7.258 1.00 0.00 H new ATOM 0 HD13 ILE A 18 9.436 -5.079 -6.942 1.00 0.00 H new ATOM 253 N SER A 19 12.869 -6.394 -10.210 1.00 0.00 N ATOM 254 CA SER A 19 13.013 -7.059 -11.494 1.00 0.00 C ATOM 255 C SER A 19 11.664 -7.098 -12.216 1.00 0.00 C ATOM 256 O SER A 19 11.069 -8.162 -12.370 1.00 0.00 O ATOM 257 CB SER A 19 13.565 -8.476 -11.323 1.00 0.00 C ATOM 258 OG SER A 19 14.989 -8.496 -11.308 1.00 0.00 O ATOM 0 H SER A 19 12.177 -5.645 -10.192 1.00 0.00 H new ATOM 0 HA SER A 19 13.724 -6.492 -12.095 1.00 0.00 H new ATOM 0 HB2 SER A 19 13.187 -8.903 -10.394 1.00 0.00 H new ATOM 0 HB3 SER A 19 13.202 -9.107 -12.135 1.00 0.00 H new ATOM 0 HG SER A 19 15.316 -7.955 -10.559 1.00 0.00 H new ATOM 264 N CYS A 20 11.223 -5.923 -12.641 1.00 0.00 N ATOM 265 CA CYS A 20 9.956 -5.809 -13.344 1.00 0.00 C ATOM 266 C CYS A 20 10.066 -4.661 -14.349 1.00 0.00 C ATOM 267 O CYS A 20 11.164 -4.196 -14.647 1.00 0.00 O ATOM 268 CB CYS A 20 8.788 -5.610 -12.376 1.00 0.00 C ATOM 269 SG CYS A 20 7.615 -7.012 -12.290 1.00 0.00 S ATOM 0 H CYS A 20 11.720 -5.042 -12.512 1.00 0.00 H new ATOM 0 HA CYS A 20 9.747 -6.737 -13.876 1.00 0.00 H new ATOM 0 HB2 CYS A 20 9.188 -5.428 -11.379 1.00 0.00 H new ATOM 0 HB3 CYS A 20 8.241 -4.714 -12.669 1.00 0.00 H new ATOM 274 N ARG A 21 8.912 -4.238 -14.845 1.00 0.00 N ATOM 275 CA ARG A 21 8.865 -3.153 -15.810 1.00 0.00 C ATOM 276 C ARG A 21 8.551 -1.831 -15.108 1.00 0.00 C ATOM 277 O ARG A 21 9.357 -0.902 -15.138 1.00 0.00 O ATOM 278 CB ARG A 21 7.806 -3.417 -16.882 1.00 0.00 C ATOM 279 CG ARG A 21 7.654 -2.210 -17.811 1.00 0.00 C ATOM 280 CD ARG A 21 9.019 -1.622 -18.172 1.00 0.00 C ATOM 281 NE ARG A 21 9.774 -2.575 -19.016 1.00 0.00 N ATOM 282 CZ ARG A 21 10.839 -2.236 -19.773 1.00 0.00 C ATOM 283 NH1 ARG A 21 11.284 -0.961 -19.800 1.00 0.00 N ATOM 284 NH2 ARG A 21 11.439 -3.170 -20.489 1.00 0.00 N ATOM 0 H ARG A 21 8.003 -4.627 -14.596 1.00 0.00 H new ATOM 0 HA ARG A 21 9.843 -3.091 -16.288 1.00 0.00 H new ATOM 0 HB2 ARG A 21 8.084 -4.296 -17.464 1.00 0.00 H new ATOM 0 HB3 ARG A 21 6.850 -3.638 -16.407 1.00 0.00 H new ATOM 0 HG2 ARG A 21 7.131 -2.509 -18.719 1.00 0.00 H new ATOM 0 HG3 ARG A 21 7.042 -1.449 -17.327 1.00 0.00 H new ATOM 0 HD2 ARG A 21 8.889 -0.678 -18.702 1.00 0.00 H new ATOM 0 HD3 ARG A 21 9.581 -1.403 -17.264 1.00 0.00 H new ATOM 0 HE ARG A 21 9.471 -3.549 -19.026 1.00 0.00 H new ATOM 0 HH11 ARG A 21 10.815 -0.245 -19.245 1.00 0.00 H new ATOM 0 HH12 ARG A 21 12.090 -0.714 -20.375 1.00 0.00 H new ATOM 0 HH21 ARG A 21 11.096 -4.130 -20.464 1.00 0.00 H new ATOM 0 HH22 ARG A 21 12.245 -2.931 -21.066 1.00 0.00 H new ATOM 297 N ALA A 22 7.379 -1.788 -14.492 1.00 0.00 N ATOM 298 CA ALA A 22 6.949 -0.595 -13.783 1.00 0.00 C ATOM 299 C ALA A 22 5.533 -0.809 -13.244 1.00 0.00 C ATOM 300 O ALA A 22 4.707 -1.445 -13.896 1.00 0.00 O ATOM 301 CB ALA A 22 7.041 0.615 -14.716 1.00 0.00 C ATOM 0 H ALA A 22 6.713 -2.561 -14.469 1.00 0.00 H new ATOM 0 HA ALA A 22 7.600 -0.400 -12.931 1.00 0.00 H new ATOM 0 HB1 ALA A 22 6.718 1.510 -14.184 1.00 0.00 H new ATOM 0 HB2 ALA A 22 8.072 0.742 -15.047 1.00 0.00 H new ATOM 0 HB3 ALA A 22 6.398 0.456 -15.582 1.00 0.00 H new ATOM 307 N GLY A 23 5.298 -0.265 -12.059 1.00 0.00 N ATOM 308 CA GLY A 23 3.995 -0.388 -11.425 1.00 0.00 C ATOM 309 C GLY A 23 3.369 0.987 -11.188 1.00 0.00 C ATOM 310 O GLY A 23 3.982 2.012 -11.480 1.00 0.00 O ATOM 0 H GLY A 23 5.987 0.262 -11.521 1.00 0.00 H new ATOM 0 HA2 GLY A 23 3.336 -0.988 -12.053 1.00 0.00 H new ATOM 0 HA3 GLY A 23 4.097 -0.914 -10.476 1.00 0.00 H new ATOM 314 N TYR A 24 2.153 0.965 -10.662 1.00 0.00 N ATOM 315 CA TYR A 24 1.435 2.196 -10.383 1.00 0.00 C ATOM 316 C TYR A 24 0.601 2.069 -9.107 1.00 0.00 C ATOM 317 O TYR A 24 0.354 0.962 -8.631 1.00 0.00 O ATOM 318 CB TYR A 24 0.496 2.417 -11.571 1.00 0.00 C ATOM 319 CG TYR A 24 -0.568 1.331 -11.732 1.00 0.00 C ATOM 320 CD1 TYR A 24 -1.576 1.208 -10.796 1.00 0.00 C ATOM 321 CD2 TYR A 24 -0.522 0.473 -12.813 1.00 0.00 C ATOM 322 CE1 TYR A 24 -2.579 0.185 -10.949 1.00 0.00 C ATOM 323 CE2 TYR A 24 -1.525 -0.549 -12.965 1.00 0.00 C ATOM 324 CZ TYR A 24 -2.503 -0.642 -12.025 1.00 0.00 C ATOM 325 OH TYR A 24 -3.451 -1.608 -12.168 1.00 0.00 O ATOM 0 H TYR A 24 1.647 0.113 -10.422 1.00 0.00 H new ATOM 0 HA TYR A 24 2.133 3.022 -10.242 1.00 0.00 H new ATOM 0 HB2 TYR A 24 0.002 3.382 -11.456 1.00 0.00 H new ATOM 0 HB3 TYR A 24 1.088 2.469 -12.485 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -1.612 1.878 -9.950 1.00 0.00 H new ATOM 0 HD2 TYR A 24 0.267 0.568 -13.545 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -3.373 0.078 -10.225 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -1.501 -1.226 -13.806 1.00 0.00 H new ATOM 0 HH TYR A 24 -3.272 -2.124 -12.982 1.00 0.00 H new ATOM 335 N CYS A 25 0.191 3.217 -8.588 1.00 0.00 N ATOM 336 CA CYS A 25 -0.610 3.248 -7.376 1.00 0.00 C ATOM 337 C CYS A 25 -2.083 3.121 -7.771 1.00 0.00 C ATOM 338 O CYS A 25 -2.618 3.982 -8.468 1.00 0.00 O ATOM 339 CB CYS A 25 -0.345 4.510 -6.554 1.00 0.00 C ATOM 340 SG CYS A 25 1.420 4.836 -6.194 1.00 0.00 S ATOM 0 H CYS A 25 0.399 4.133 -8.985 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.334 2.412 -6.733 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.757 5.367 -7.087 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.885 4.432 -5.611 1.00 0.00 H new ATOM 345 N ASP A 26 -2.696 2.042 -7.307 1.00 0.00 N ATOM 346 CA ASP A 26 -4.097 1.793 -7.602 1.00 0.00 C ATOM 347 C ASP A 26 -4.858 3.121 -7.604 1.00 0.00 C ATOM 348 O ASP A 26 -5.189 3.652 -6.545 1.00 0.00 O ATOM 349 CB ASP A 26 -4.731 0.887 -6.544 1.00 0.00 C ATOM 350 CG ASP A 26 -5.415 -0.366 -7.093 1.00 0.00 C ATOM 351 OD1 ASP A 26 -6.077 -0.326 -8.141 1.00 0.00 O ATOM 352 OD2 ASP A 26 -5.246 -1.433 -6.388 1.00 0.00 O ATOM 0 H ASP A 26 -2.249 1.330 -6.729 1.00 0.00 H new ATOM 0 HA ASP A 26 -4.154 1.306 -8.575 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -3.958 0.581 -5.839 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -5.464 1.467 -5.983 1.00 0.00 H new ATOM 358 N ALA A 27 -5.112 3.618 -8.806 1.00 0.00 N ATOM 359 CA ALA A 27 -5.827 4.873 -8.959 1.00 0.00 C ATOM 360 C ALA A 27 -7.271 4.694 -8.483 1.00 0.00 C ATOM 361 O ALA A 27 -8.026 5.663 -8.402 1.00 0.00 O ATOM 362 CB ALA A 27 -5.747 5.332 -10.416 1.00 0.00 C ATOM 0 H ALA A 27 -4.836 3.174 -9.682 1.00 0.00 H new ATOM 0 HA ALA A 27 -5.372 5.651 -8.346 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -6.284 6.274 -10.531 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -4.703 5.473 -10.696 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -6.197 4.577 -11.061 1.00 0.00 H new ATOM 368 N ALA A 28 -7.611 3.450 -8.181 1.00 0.00 N ATOM 369 CA ALA A 28 -8.950 3.132 -7.716 1.00 0.00 C ATOM 370 C ALA A 28 -8.929 2.960 -6.196 1.00 0.00 C ATOM 371 O ALA A 28 -9.946 2.623 -5.591 1.00 0.00 O ATOM 372 CB ALA A 28 -9.458 1.882 -8.438 1.00 0.00 C ATOM 0 H ALA A 28 -6.982 2.650 -8.249 1.00 0.00 H new ATOM 0 HA ALA A 28 -9.640 3.944 -7.946 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -10.463 1.643 -8.089 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -9.481 2.066 -9.512 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -8.793 1.045 -8.228 1.00 0.00 H new ATOM 378 N THR A 29 -7.759 3.198 -5.621 1.00 0.00 N ATOM 379 CA THR A 29 -7.593 3.073 -4.183 1.00 0.00 C ATOM 380 C THR A 29 -6.949 4.338 -3.609 1.00 0.00 C ATOM 381 O THR A 29 -6.387 4.311 -2.515 1.00 0.00 O ATOM 382 CB THR A 29 -6.786 1.803 -3.908 1.00 0.00 C ATOM 383 OG1 THR A 29 -7.262 1.355 -2.642 1.00 0.00 O ATOM 384 CG2 THR A 29 -5.303 2.092 -3.668 1.00 0.00 C ATOM 0 H THR A 29 -6.917 3.477 -6.125 1.00 0.00 H new ATOM 0 HA THR A 29 -8.556 2.978 -3.681 1.00 0.00 H new ATOM 0 HB THR A 29 -6.891 1.118 -4.749 1.00 0.00 H new ATOM 0 HG1 THR A 29 -6.792 0.534 -2.388 1.00 0.00 H new ATOM 0 HG21 THR A 29 -4.776 1.157 -3.478 1.00 0.00 H new ATOM 0 HG22 THR A 29 -4.879 2.575 -4.549 1.00 0.00 H new ATOM 0 HG23 THR A 29 -5.195 2.751 -2.806 1.00 0.00 H new ATOM 392 N LEU A 30 -7.053 5.416 -4.372 1.00 0.00 N ATOM 393 CA LEU A 30 -6.489 6.687 -3.954 1.00 0.00 C ATOM 394 C LEU A 30 -4.963 6.611 -4.031 1.00 0.00 C ATOM 395 O LEU A 30 -4.266 7.182 -3.192 1.00 0.00 O ATOM 396 CB LEU A 30 -7.016 7.078 -2.572 1.00 0.00 C ATOM 397 CG LEU A 30 -8.521 6.909 -2.356 1.00 0.00 C ATOM 398 CD1 LEU A 30 -8.900 7.177 -0.898 1.00 0.00 C ATOM 399 CD2 LEU A 30 -9.316 7.787 -3.325 1.00 0.00 C ATOM 0 H LEU A 30 -7.520 5.435 -5.278 1.00 0.00 H new ATOM 0 HA LEU A 30 -6.804 7.484 -4.627 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -6.493 6.483 -1.824 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -6.757 8.121 -2.388 1.00 0.00 H new ATOM 0 HG LEU A 30 -8.782 5.873 -2.571 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -9.975 7.050 -0.772 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -8.374 6.476 -0.250 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -8.621 8.196 -0.631 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -10.383 7.648 -3.150 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -9.056 8.833 -3.165 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -9.077 7.506 -4.351 1.00 0.00 H new ATOM 411 N TRP A 31 -4.487 5.905 -5.046 1.00 0.00 N ATOM 412 CA TRP A 31 -3.056 5.749 -5.243 1.00 0.00 C ATOM 413 C TRP A 31 -2.416 5.489 -3.877 1.00 0.00 C ATOM 414 O TRP A 31 -1.715 6.348 -3.344 1.00 0.00 O ATOM 415 CB TRP A 31 -2.465 6.965 -5.959 1.00 0.00 C ATOM 416 CG TRP A 31 -2.977 7.155 -7.388 1.00 0.00 C ATOM 417 CD1 TRP A 31 -2.330 6.908 -8.536 1.00 0.00 C ATOM 418 CD2 TRP A 31 -4.278 7.645 -7.778 1.00 0.00 C ATOM 419 NE1 TRP A 31 -3.116 7.201 -9.632 1.00 0.00 N ATOM 420 CE2 TRP A 31 -4.338 7.664 -9.157 1.00 0.00 C ATOM 421 CE3 TRP A 31 -5.368 8.058 -6.991 1.00 0.00 C ATOM 422 CZ2 TRP A 31 -5.466 8.088 -9.869 1.00 0.00 C ATOM 423 CZ3 TRP A 31 -6.487 8.478 -7.719 1.00 0.00 C ATOM 424 CH2 TRP A 31 -6.563 8.505 -9.107 1.00 0.00 C ATOM 0 H TRP A 31 -5.067 5.435 -5.741 1.00 0.00 H new ATOM 0 HA TRP A 31 -2.847 4.899 -5.893 1.00 0.00 H new ATOM 0 HB2 TRP A 31 -2.692 7.860 -5.380 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -1.380 6.868 -5.983 1.00 0.00 H new ATOM 0 HD1 TRP A 31 -1.321 6.528 -8.596 1.00 0.00 H new ATOM 0 HE1 TRP A 31 -2.849 7.097 -10.611 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -5.343 8.052 -5.911 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -5.488 8.093 -10.949 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -7.353 8.804 -7.163 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -7.464 8.846 -9.595 1.00 0.00 H new ATOM 435 N LEU A 32 -2.680 4.302 -3.353 1.00 0.00 N ATOM 436 CA LEU A 32 -2.138 3.919 -2.060 1.00 0.00 C ATOM 437 C LEU A 32 -1.280 2.663 -2.223 1.00 0.00 C ATOM 438 O LEU A 32 -0.212 2.553 -1.623 1.00 0.00 O ATOM 439 CB LEU A 32 -3.260 3.769 -1.031 1.00 0.00 C ATOM 440 CG LEU A 32 -2.945 2.892 0.183 1.00 0.00 C ATOM 441 CD1 LEU A 32 -1.553 3.202 0.736 1.00 0.00 C ATOM 442 CD2 LEU A 32 -4.030 3.027 1.253 1.00 0.00 C ATOM 0 H LEU A 32 -3.262 3.593 -3.799 1.00 0.00 H new ATOM 0 HA LEU A 32 -1.486 4.702 -1.673 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -3.535 4.762 -0.675 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -4.135 3.357 -1.534 1.00 0.00 H new ATOM 0 HG LEU A 32 -2.939 1.851 -0.140 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -1.354 2.565 1.598 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -0.805 3.014 -0.034 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -1.507 4.248 1.039 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -3.782 2.394 2.105 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -4.092 4.065 1.579 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -4.990 2.718 0.839 1.00 0.00 H new ATOM 454 N ARG A 33 -1.780 1.745 -3.037 1.00 0.00 N ATOM 455 CA ARG A 33 -1.074 0.500 -3.286 1.00 0.00 C ATOM 456 C ARG A 33 0.034 0.717 -4.320 1.00 0.00 C ATOM 457 O ARG A 33 0.254 1.839 -4.773 1.00 0.00 O ATOM 458 CB ARG A 33 -2.028 -0.583 -3.792 1.00 0.00 C ATOM 459 CG ARG A 33 -1.862 -1.877 -2.992 1.00 0.00 C ATOM 460 CD ARG A 33 -2.779 -2.976 -3.531 1.00 0.00 C ATOM 461 NE ARG A 33 -2.120 -4.295 -3.400 1.00 0.00 N ATOM 462 CZ ARG A 33 -2.764 -5.477 -3.500 1.00 0.00 C ATOM 463 NH1 ARG A 33 -4.093 -5.514 -3.732 1.00 0.00 N ATOM 464 NH2 ARG A 33 -2.075 -6.595 -3.367 1.00 0.00 N ATOM 0 H ARG A 33 -2.666 1.839 -3.533 1.00 0.00 H new ATOM 0 HA ARG A 33 -0.638 0.172 -2.343 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -3.057 -0.232 -3.713 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -1.837 -0.777 -4.848 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -0.825 -2.208 -3.040 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -2.089 -1.691 -1.942 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -3.722 -2.975 -2.984 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -3.017 -2.782 -4.577 1.00 0.00 H new ATOM 0 HE ARG A 33 -1.116 -4.312 -3.223 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -4.617 -4.645 -3.833 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -4.573 -6.411 -3.806 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -1.071 -6.557 -3.191 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -2.547 -7.496 -3.440 1.00 0.00 H new ATOM 477 N CYS A 34 0.702 -0.375 -4.662 1.00 0.00 N ATOM 478 CA CYS A 34 1.781 -0.319 -5.633 1.00 0.00 C ATOM 479 C CYS A 34 1.796 -1.635 -6.412 1.00 0.00 C ATOM 480 O CYS A 34 2.480 -2.582 -6.026 1.00 0.00 O ATOM 481 CB CYS A 34 3.128 -0.036 -4.966 1.00 0.00 C ATOM 482 SG CYS A 34 3.532 1.739 -4.774 1.00 0.00 S ATOM 0 H CYS A 34 0.517 -1.304 -4.284 1.00 0.00 H new ATOM 0 HA CYS A 34 1.610 0.508 -6.322 1.00 0.00 H new ATOM 0 HB2 CYS A 34 3.136 -0.504 -3.982 1.00 0.00 H new ATOM 0 HB3 CYS A 34 3.915 -0.512 -5.552 1.00 0.00 H new ATOM 487 N THR A 35 1.032 -1.654 -7.495 1.00 0.00 N ATOM 488 CA THR A 35 0.949 -2.839 -8.331 1.00 0.00 C ATOM 489 C THR A 35 2.037 -2.810 -9.407 1.00 0.00 C ATOM 490 O THR A 35 2.144 -1.844 -10.161 1.00 0.00 O ATOM 491 CB THR A 35 -0.468 -2.916 -8.902 1.00 0.00 C ATOM 492 OG1 THR A 35 -0.850 -4.274 -8.702 1.00 0.00 O ATOM 493 CG2 THR A 35 -0.498 -2.741 -10.421 1.00 0.00 C ATOM 0 H THR A 35 0.465 -0.868 -7.812 1.00 0.00 H new ATOM 0 HA THR A 35 1.132 -3.745 -7.753 1.00 0.00 H new ATOM 0 HB THR A 35 -1.088 -2.150 -8.436 1.00 0.00 H new ATOM 0 HG1 THR A 35 -1.758 -4.412 -9.043 1.00 0.00 H new ATOM 0 HG21 THR A 35 -1.527 -2.804 -10.774 1.00 0.00 H new ATOM 0 HG22 THR A 35 -0.083 -1.768 -10.683 1.00 0.00 H new ATOM 0 HG23 THR A 35 0.095 -3.526 -10.890 1.00 0.00 H new ATOM 501 N CYS A 36 2.815 -3.881 -9.444 1.00 0.00 N ATOM 502 CA CYS A 36 3.891 -3.991 -10.415 1.00 0.00 C ATOM 503 C CYS A 36 3.306 -4.530 -11.722 1.00 0.00 C ATOM 504 O CYS A 36 2.837 -5.666 -11.774 1.00 0.00 O ATOM 505 CB CYS A 36 5.034 -4.866 -9.898 1.00 0.00 C ATOM 506 SG CYS A 36 6.050 -4.103 -8.580 1.00 0.00 S ATOM 0 H CYS A 36 2.722 -4.681 -8.818 1.00 0.00 H new ATOM 0 HA CYS A 36 4.326 -3.007 -10.591 1.00 0.00 H new ATOM 0 HB2 CYS A 36 4.616 -5.799 -9.521 1.00 0.00 H new ATOM 0 HB3 CYS A 36 5.683 -5.123 -10.735 1.00 0.00 H new ATOM 511 N THR A 37 3.351 -3.690 -12.745 1.00 0.00 N ATOM 512 CA THR A 37 2.831 -4.068 -14.048 1.00 0.00 C ATOM 513 C THR A 37 3.976 -4.256 -15.045 1.00 0.00 C ATOM 514 O THR A 37 4.967 -3.529 -15.003 1.00 0.00 O ATOM 515 CB THR A 37 1.819 -3.005 -14.479 1.00 0.00 C ATOM 516 OG1 THR A 37 2.624 -1.912 -14.909 1.00 0.00 O ATOM 517 CG2 THR A 37 1.023 -2.441 -13.300 1.00 0.00 C ATOM 0 H THR A 37 3.740 -2.748 -12.698 1.00 0.00 H new ATOM 0 HA THR A 37 2.318 -5.029 -14.006 1.00 0.00 H new ATOM 0 HB THR A 37 1.132 -3.434 -15.208 1.00 0.00 H new ATOM 0 HG1 THR A 37 3.262 -1.677 -14.203 1.00 0.00 H new ATOM 0 HG21 THR A 37 0.320 -1.691 -13.661 1.00 0.00 H new ATOM 0 HG22 THR A 37 0.475 -3.247 -12.812 1.00 0.00 H new ATOM 0 HG23 THR A 37 1.707 -1.983 -12.585 1.00 0.00 H new ATOM 525 N ASP A 38 3.802 -5.237 -15.919 1.00 0.00 N ATOM 526 CA ASP A 38 4.808 -5.531 -16.925 1.00 0.00 C ATOM 527 C ASP A 38 6.120 -5.905 -16.234 1.00 0.00 C ATOM 528 O ASP A 38 6.451 -5.357 -15.183 1.00 0.00 O ATOM 529 CB ASP A 38 5.072 -4.312 -17.812 1.00 0.00 C ATOM 530 CG ASP A 38 4.103 -4.143 -18.984 1.00 0.00 C ATOM 531 OD1 ASP A 38 3.422 -5.095 -19.393 1.00 0.00 O ATOM 532 OD2 ASP A 38 4.061 -2.957 -19.490 1.00 0.00 O ATOM 0 H ASP A 38 2.979 -5.838 -15.951 1.00 0.00 H new ATOM 0 HA ASP A 38 4.440 -6.352 -17.540 1.00 0.00 H new ATOM 0 HB2 ASP A 38 5.030 -3.416 -17.193 1.00 0.00 H new ATOM 0 HB3 ASP A 38 6.086 -4.381 -18.206 1.00 0.00 H new ATOM 538 N CYS A 39 6.832 -6.838 -16.851 1.00 0.00 N ATOM 539 CA CYS A 39 8.101 -7.292 -16.308 1.00 0.00 C ATOM 540 C CYS A 39 8.931 -7.876 -17.452 1.00 0.00 C ATOM 541 O CYS A 39 8.405 -8.147 -18.530 1.00 0.00 O ATOM 542 CB CYS A 39 7.902 -8.299 -15.174 1.00 0.00 C ATOM 543 SG CYS A 39 6.909 -7.685 -13.765 1.00 0.00 S ATOM 0 H CYS A 39 6.554 -7.291 -17.721 1.00 0.00 H new ATOM 0 HA CYS A 39 8.634 -6.450 -15.868 1.00 0.00 H new ATOM 0 HB2 CYS A 39 7.421 -9.189 -15.578 1.00 0.00 H new ATOM 0 HB3 CYS A 39 8.880 -8.606 -14.804 1.00 0.00 H new ATOM 548 N ASN A 40 10.215 -8.053 -17.178 1.00 0.00 N ATOM 549 CA ASN A 40 11.124 -8.600 -18.171 1.00 0.00 C ATOM 550 C ASN A 40 11.861 -9.800 -17.575 1.00 0.00 C ATOM 551 O ASN A 40 13.022 -9.690 -17.185 1.00 0.00 O ATOM 552 CB ASN A 40 12.169 -7.565 -18.591 1.00 0.00 C ATOM 553 CG ASN A 40 11.770 -6.883 -19.901 1.00 0.00 C ATOM 554 OD1 ASN A 40 10.602 -6.723 -20.217 1.00 0.00 O ATOM 555 ND2 ASN A 40 12.801 -6.492 -20.644 1.00 0.00 N ATOM 0 H ASN A 40 10.648 -7.827 -16.282 1.00 0.00 H new ATOM 0 HA ASN A 40 10.536 -8.892 -19.041 1.00 0.00 H new ATOM 0 HB2 ASN A 40 12.280 -6.817 -17.806 1.00 0.00 H new ATOM 0 HB3 ASN A 40 13.138 -8.049 -18.710 1.00 0.00 H new ATOM 0 HD21 ASN A 40 12.639 -6.027 -21.537 1.00 0.00 H new ATOM 0 HD22 ASN A 40 13.754 -6.657 -20.321 1.00 0.00 H new ATOM 562 N GLY A 41 11.156 -10.922 -17.522 1.00 0.00 N ATOM 563 CA GLY A 41 11.729 -12.141 -16.979 1.00 0.00 C ATOM 564 C GLY A 41 10.652 -13.011 -16.329 1.00 0.00 C ATOM 565 O GLY A 41 10.707 -13.281 -15.130 1.00 0.00 O ATOM 0 H GLY A 41 10.193 -11.011 -17.847 1.00 0.00 H new ATOM 0 HA2 GLY A 41 12.223 -12.700 -17.774 1.00 0.00 H new ATOM 0 HA3 GLY A 41 12.493 -11.891 -16.243 1.00 0.00 H new ATOM 569 N LYS A 42 9.696 -13.425 -17.148 1.00 0.00 N ATOM 570 CA LYS A 42 8.607 -14.259 -16.667 1.00 0.00 C ATOM 571 C LYS A 42 8.822 -15.697 -17.144 1.00 0.00 C ATOM 572 O LYS A 42 9.450 -15.924 -18.177 1.00 0.00 O ATOM 573 CB LYS A 42 7.258 -13.670 -17.081 1.00 0.00 C ATOM 574 CG LYS A 42 7.000 -13.884 -18.574 1.00 0.00 C ATOM 575 CD LYS A 42 7.101 -12.565 -19.343 1.00 0.00 C ATOM 576 CE LYS A 42 5.776 -11.800 -19.297 1.00 0.00 C ATOM 577 NZ LYS A 42 5.591 -11.009 -20.534 1.00 0.00 N ATOM 0 H LYS A 42 9.653 -13.198 -18.142 1.00 0.00 H new ATOM 0 HA LYS A 42 8.598 -14.282 -15.577 1.00 0.00 H new ATOM 0 HB2 LYS A 42 6.461 -14.135 -16.501 1.00 0.00 H new ATOM 0 HB3 LYS A 42 7.238 -12.604 -16.854 1.00 0.00 H new ATOM 0 HG2 LYS A 42 7.721 -14.598 -18.973 1.00 0.00 H new ATOM 0 HG3 LYS A 42 6.010 -14.318 -18.717 1.00 0.00 H new ATOM 0 HD2 LYS A 42 7.894 -11.951 -18.916 1.00 0.00 H new ATOM 0 HD3 LYS A 42 7.374 -12.764 -20.379 1.00 0.00 H new ATOM 0 HE2 LYS A 42 4.949 -12.500 -19.179 1.00 0.00 H new ATOM 0 HE3 LYS A 42 5.761 -11.139 -18.430 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 4.687 -10.496 -20.486 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 6.371 -10.328 -20.630 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 5.584 -11.646 -21.356 1.00 0.00 H new ATOM 590 N LYS A 43 8.289 -16.629 -16.369 1.00 0.00 N ATOM 591 CA LYS A 43 8.415 -18.039 -16.700 1.00 0.00 C ATOM 592 C LYS A 43 9.898 -18.402 -16.812 1.00 0.00 C ATOM 593 O LYS A 43 10.469 -18.362 -17.900 1.00 0.00 O ATOM 594 CB LYS A 43 7.605 -18.370 -17.955 1.00 0.00 C ATOM 595 CG LYS A 43 6.165 -18.744 -17.595 1.00 0.00 C ATOM 596 CD LYS A 43 5.342 -17.499 -17.261 1.00 0.00 C ATOM 597 CE LYS A 43 3.846 -17.820 -17.242 1.00 0.00 C ATOM 598 NZ LYS A 43 3.052 -16.612 -17.560 1.00 0.00 N ATOM 0 H LYS A 43 7.769 -16.436 -15.513 1.00 0.00 H new ATOM 0 HA LYS A 43 7.994 -18.655 -15.905 1.00 0.00 H new ATOM 0 HB2 LYS A 43 7.604 -17.513 -18.628 1.00 0.00 H new ATOM 0 HB3 LYS A 43 8.076 -19.195 -18.489 1.00 0.00 H new ATOM 0 HG2 LYS A 43 5.705 -19.276 -18.428 1.00 0.00 H new ATOM 0 HG3 LYS A 43 6.164 -19.424 -16.743 1.00 0.00 H new ATOM 0 HD2 LYS A 43 5.646 -17.107 -16.290 1.00 0.00 H new ATOM 0 HD3 LYS A 43 5.541 -16.719 -17.996 1.00 0.00 H new ATOM 0 HE2 LYS A 43 3.628 -18.606 -17.965 1.00 0.00 H new ATOM 0 HE3 LYS A 43 3.562 -18.201 -16.261 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 2.039 -16.848 -17.543 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 3.247 -15.873 -16.855 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 3.311 -16.266 -18.506 1.00 0.00 H new TER 611 LYS A 43