USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 309 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 CYS N :NH3+ -139:sc= 0.802 (180deg=0.191) USER MOD Single : A 5 HIS : no HD1:sc= -0.662 X(o=-0.66,f=-0.45) USER MOD Single : A 7 SER OG : rot 41:sc= 0.639 USER MOD Single : A 11 GLN :FLIP amide:sc= 0.657 F(o=0,f=0.66) USER MOD Single : A 12 GLN : amide:sc= -3.33! C(o=-3.3!,f=-12!) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 30:sc= -0.267 USER MOD Single : A 28 ASN : amide:sc= 0.234 K(o=0.23,f=-0.64) USER MOD Single : A 32 TYR OH : rot 120:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ -154:sc= 0 (180deg=-0.238) USER MOD Single : A 38 THR OG1 : rot 180:sc= -0.817 USER MOD Single : A 40 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 41 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -12.650 -3.596 3.553 1.00 0.00 N ATOM 2 CA CYS A 1 -11.180 -3.390 3.462 1.00 0.00 C ATOM 3 C CYS A 1 -10.764 -2.990 2.049 1.00 0.00 C ATOM 4 O CYS A 1 -11.609 -2.796 1.174 1.00 0.00 O ATOM 5 CB CYS A 1 -10.474 -4.685 3.878 1.00 0.00 C ATOM 6 SG CYS A 1 -11.240 -6.201 3.221 1.00 0.00 S ATOM 0 H1 CYS A 1 -13.003 -3.192 4.444 1.00 0.00 H new ATOM 0 H2 CYS A 1 -13.117 -3.126 2.751 1.00 0.00 H new ATOM 0 H3 CYS A 1 -12.860 -4.614 3.527 1.00 0.00 H new ATOM 0 HA CYS A 1 -10.893 -2.578 4.130 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -9.437 -4.643 3.545 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -10.458 -4.743 4.966 1.00 0.00 H new ATOM 11 N VAL A 2 -9.459 -2.863 1.836 1.00 0.00 N ATOM 12 CA VAL A 2 -8.929 -2.480 0.530 1.00 0.00 C ATOM 13 C VAL A 2 -8.524 -3.699 -0.280 1.00 0.00 C ATOM 14 O VAL A 2 -8.342 -4.787 0.262 1.00 0.00 O ATOM 15 CB VAL A 2 -7.717 -1.537 0.667 1.00 0.00 C ATOM 16 CG1 VAL A 2 -7.363 -0.918 -0.677 1.00 0.00 C ATOM 17 CG2 VAL A 2 -7.992 -0.453 1.701 1.00 0.00 C ATOM 0 H VAL A 2 -8.748 -3.019 2.550 1.00 0.00 H new ATOM 0 HA VAL A 2 -9.729 -1.954 0.009 1.00 0.00 H new ATOM 0 HB VAL A 2 -6.865 -2.125 1.008 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -6.505 -0.256 -0.558 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -7.117 -1.707 -1.387 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.213 -0.347 -1.050 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -7.124 0.201 1.782 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -8.859 0.131 1.394 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -8.190 -0.915 2.668 1.00 0.00 H new ATOM 27 N ARG A 3 -8.389 -3.510 -1.586 1.00 0.00 N ATOM 28 CA ARG A 3 -8.017 -4.600 -2.469 1.00 0.00 C ATOM 29 C ARG A 3 -6.517 -4.876 -2.385 1.00 0.00 C ATOM 30 O ARG A 3 -5.831 -4.357 -1.507 1.00 0.00 O ATOM 31 CB ARG A 3 -8.421 -4.278 -3.909 1.00 0.00 C ATOM 32 CG ARG A 3 -9.896 -4.518 -4.194 1.00 0.00 C ATOM 33 CD ARG A 3 -10.096 -5.319 -5.472 1.00 0.00 C ATOM 34 NE ARG A 3 -11.367 -5.006 -6.121 1.00 0.00 N ATOM 35 CZ ARG A 3 -11.569 -3.929 -6.876 1.00 0.00 C ATOM 36 NH1 ARG A 3 -10.588 -3.057 -7.076 1.00 0.00 N ATOM 37 NH2 ARG A 3 -12.754 -3.721 -7.431 1.00 0.00 N ATOM 0 H ARG A 3 -8.532 -2.615 -2.053 1.00 0.00 H new ATOM 0 HA ARG A 3 -8.547 -5.497 -2.150 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -8.183 -3.235 -4.120 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -7.824 -4.885 -4.590 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -10.347 -5.050 -3.356 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -10.411 -3.561 -4.279 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -9.277 -5.113 -6.161 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -10.059 -6.384 -5.242 1.00 0.00 H new ATOM 0 HE ARG A 3 -12.146 -5.651 -5.987 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -9.674 -3.211 -6.650 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -10.748 -2.233 -7.656 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -13.512 -4.387 -7.280 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -12.908 -2.895 -8.010 1.00 0.00 H new ATOM 51 N LEU A 4 -6.013 -5.701 -3.299 1.00 0.00 N ATOM 52 CA LEU A 4 -4.603 -6.051 -3.319 1.00 0.00 C ATOM 53 C LEU A 4 -3.739 -4.850 -3.681 1.00 0.00 C ATOM 54 O LEU A 4 -2.593 -4.742 -3.242 1.00 0.00 O ATOM 55 CB LEU A 4 -4.367 -7.174 -4.324 1.00 0.00 C ATOM 56 CG LEU A 4 -2.962 -7.763 -4.297 1.00 0.00 C ATOM 57 CD1 LEU A 4 -2.886 -8.924 -3.320 1.00 0.00 C ATOM 58 CD2 LEU A 4 -2.537 -8.200 -5.689 1.00 0.00 C ATOM 0 H LEU A 4 -6.565 -6.139 -4.036 1.00 0.00 H new ATOM 0 HA LEU A 4 -4.322 -6.383 -2.320 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -5.085 -7.972 -4.133 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -4.569 -6.796 -5.326 1.00 0.00 H new ATOM 0 HG LEU A 4 -2.273 -6.989 -3.959 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -1.875 -9.330 -3.316 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -3.141 -8.575 -2.319 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -3.588 -9.701 -3.623 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -1.531 -8.618 -5.648 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -3.229 -8.956 -6.060 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -2.546 -7.340 -6.359 1.00 0.00 H new ATOM 70 N HIS A 5 -4.292 -3.949 -4.479 1.00 0.00 N ATOM 71 CA HIS A 5 -3.573 -2.760 -4.894 1.00 0.00 C ATOM 72 C HIS A 5 -4.534 -1.631 -5.255 1.00 0.00 C ATOM 73 O HIS A 5 -4.665 -1.260 -6.423 1.00 0.00 O ATOM 74 CB HIS A 5 -2.651 -3.070 -6.076 1.00 0.00 C ATOM 75 CG HIS A 5 -3.210 -4.079 -7.033 1.00 0.00 C ATOM 76 ND1 HIS A 5 -2.431 -5.021 -7.674 1.00 0.00 N ATOM 77 CD2 HIS A 5 -4.478 -4.291 -7.456 1.00 0.00 C ATOM 78 CE1 HIS A 5 -3.198 -5.767 -8.450 1.00 0.00 C ATOM 79 NE2 HIS A 5 -4.443 -5.346 -8.334 1.00 0.00 N ATOM 0 H HIS A 5 -5.239 -4.021 -4.851 1.00 0.00 H new ATOM 0 HA HIS A 5 -2.963 -2.431 -4.052 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -2.446 -2.146 -6.616 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -1.697 -3.435 -5.695 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -5.354 -3.734 -7.158 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -2.863 -6.583 -9.073 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -5.249 -5.741 -8.818 1.00 0.00 H new ATOM 88 N GLU A 6 -5.199 -1.085 -4.242 1.00 0.00 N ATOM 89 CA GLU A 6 -6.142 0.008 -4.444 1.00 0.00 C ATOM 90 C GLU A 6 -6.028 1.032 -3.319 1.00 0.00 C ATOM 91 O GLU A 6 -5.465 0.745 -2.262 1.00 0.00 O ATOM 92 CB GLU A 6 -7.573 -0.531 -4.521 1.00 0.00 C ATOM 93 CG GLU A 6 -8.459 0.228 -5.495 1.00 0.00 C ATOM 94 CD GLU A 6 -9.915 -0.176 -5.395 1.00 0.00 C ATOM 95 OE1 GLU A 6 -10.471 -0.124 -4.277 1.00 0.00 O ATOM 96 OE2 GLU A 6 -10.502 -0.544 -6.433 1.00 0.00 O ATOM 0 H GLU A 6 -5.102 -1.383 -3.271 1.00 0.00 H new ATOM 0 HA GLU A 6 -5.899 0.499 -5.386 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -7.541 -1.580 -4.814 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -8.021 -0.491 -3.528 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -8.369 1.297 -5.305 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -8.107 0.054 -6.512 1.00 0.00 H new ATOM 103 N SER A 7 -6.565 2.225 -3.551 1.00 0.00 N ATOM 104 CA SER A 7 -6.521 3.289 -2.554 1.00 0.00 C ATOM 105 C SER A 7 -7.476 2.994 -1.402 1.00 0.00 C ATOM 106 O SER A 7 -8.470 2.290 -1.572 1.00 0.00 O ATOM 107 CB SER A 7 -6.871 4.634 -3.193 1.00 0.00 C ATOM 108 OG SER A 7 -6.908 5.665 -2.222 1.00 0.00 O ATOM 0 H SER A 7 -7.035 2.480 -4.420 1.00 0.00 H new ATOM 0 HA SER A 7 -5.507 3.339 -2.158 1.00 0.00 H new ATOM 0 HB2 SER A 7 -6.136 4.878 -3.960 1.00 0.00 H new ATOM 0 HB3 SER A 7 -7.838 4.563 -3.690 1.00 0.00 H new ATOM 0 HG SER A 7 -6.166 5.548 -1.592 1.00 0.00 H new ATOM 114 N CYS A 8 -7.168 3.539 -0.228 1.00 0.00 N ATOM 115 CA CYS A 8 -8.004 3.333 0.952 1.00 0.00 C ATOM 116 C CYS A 8 -8.762 4.606 1.331 1.00 0.00 C ATOM 117 O CYS A 8 -9.508 4.616 2.311 1.00 0.00 O ATOM 118 CB CYS A 8 -7.148 2.867 2.131 1.00 0.00 C ATOM 119 SG CYS A 8 -5.802 4.011 2.572 1.00 0.00 S ATOM 0 H CYS A 8 -6.348 4.125 -0.068 1.00 0.00 H new ATOM 0 HA CYS A 8 -8.736 2.563 0.709 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -7.791 2.728 3.000 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -6.719 1.894 1.892 1.00 0.00 H new ATOM 124 N LEU A 9 -8.569 5.668 0.541 1.00 0.00 N ATOM 125 CA LEU A 9 -9.226 6.965 0.764 1.00 0.00 C ATOM 126 C LEU A 9 -9.681 7.154 2.211 1.00 0.00 C ATOM 127 O LEU A 9 -10.763 6.709 2.598 1.00 0.00 O ATOM 128 CB LEU A 9 -10.424 7.112 -0.175 1.00 0.00 C ATOM 129 CG LEU A 9 -10.203 6.586 -1.595 1.00 0.00 C ATOM 130 CD1 LEU A 9 -10.627 5.129 -1.695 1.00 0.00 C ATOM 131 CD2 LEU A 9 -10.964 7.435 -2.602 1.00 0.00 C ATOM 0 H LEU A 9 -7.953 5.655 -0.272 1.00 0.00 H new ATOM 0 HA LEU A 9 -8.486 7.737 0.553 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -11.275 6.589 0.262 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -10.694 8.167 -0.233 1.00 0.00 H new ATOM 0 HG LEU A 9 -9.140 6.651 -1.825 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -10.463 4.771 -2.711 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -10.038 4.530 -1.000 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -11.684 5.040 -1.445 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -10.795 7.047 -3.606 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -12.029 7.402 -2.374 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -10.613 8.466 -2.548 1.00 0.00 H new ATOM 143 N GLY A 10 -8.850 7.823 3.005 1.00 0.00 N ATOM 144 CA GLY A 10 -9.186 8.065 4.399 1.00 0.00 C ATOM 145 C GLY A 10 -8.203 7.420 5.357 1.00 0.00 C ATOM 146 O GLY A 10 -8.054 7.866 6.493 1.00 0.00 O ATOM 0 H GLY A 10 -7.950 8.202 2.709 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -9.213 9.139 4.581 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -10.187 7.682 4.599 1.00 0.00 H new ATOM 150 N GLN A 11 -7.535 6.364 4.897 1.00 0.00 N ATOM 151 CA GLN A 11 -6.559 5.640 5.712 1.00 0.00 C ATOM 152 C GLN A 11 -7.237 4.768 6.777 1.00 0.00 C ATOM 153 O GLN A 11 -6.573 3.997 7.468 1.00 0.00 O ATOM 154 CB GLN A 11 -5.566 6.621 6.359 1.00 0.00 C ATOM 155 CG GLN A 11 -5.846 6.942 7.825 1.00 0.00 C ATOM 156 CD GLN A 11 -5.424 8.348 8.203 1.00 0.00 C ATOM 157 OE1 GLN A 11 -4.215 8.481 8.737 1.00 0.00 O flip ATOM 158 NE2 GLN A 11 -6.177 9.305 8.020 1.00 0.00 N flip ATOM 0 H GLN A 11 -7.653 5.988 3.956 1.00 0.00 H new ATOM 0 HA GLN A 11 -6.009 4.971 5.050 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -4.562 6.205 6.278 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -5.573 7.551 5.790 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -6.911 6.820 8.023 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -5.320 6.226 8.457 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -7.098 9.158 7.607 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -5.880 10.245 8.282 1.00 0.00 H new ATOM 167 N GLN A 12 -8.559 4.885 6.900 1.00 0.00 N ATOM 168 CA GLN A 12 -9.306 4.095 7.873 1.00 0.00 C ATOM 169 C GLN A 12 -9.893 2.846 7.220 1.00 0.00 C ATOM 170 O GLN A 12 -10.988 2.407 7.567 1.00 0.00 O ATOM 171 CB GLN A 12 -10.425 4.927 8.521 1.00 0.00 C ATOM 172 CG GLN A 12 -10.881 6.121 7.696 1.00 0.00 C ATOM 173 CD GLN A 12 -11.509 5.715 6.377 1.00 0.00 C ATOM 174 OE1 GLN A 12 -10.831 5.206 5.484 1.00 0.00 O ATOM 175 NE2 GLN A 12 -12.811 5.941 6.245 1.00 0.00 N ATOM 0 H GLN A 12 -9.131 5.517 6.340 1.00 0.00 H new ATOM 0 HA GLN A 12 -8.610 3.788 8.654 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -11.282 4.279 8.705 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -10.080 5.283 9.492 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -11.600 6.702 8.273 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -10.028 6.771 7.503 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -13.335 6.365 7.010 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -13.287 5.691 5.378 1.00 0.00 H new ATOM 184 N VAL A 13 -9.156 2.282 6.266 1.00 0.00 N ATOM 185 CA VAL A 13 -9.604 1.088 5.561 1.00 0.00 C ATOM 186 C VAL A 13 -8.446 0.119 5.325 1.00 0.00 C ATOM 187 O VAL A 13 -7.724 0.235 4.336 1.00 0.00 O ATOM 188 CB VAL A 13 -10.242 1.447 4.203 1.00 0.00 C ATOM 189 CG1 VAL A 13 -10.831 0.209 3.542 1.00 0.00 C ATOM 190 CG2 VAL A 13 -11.304 2.522 4.380 1.00 0.00 C ATOM 0 H VAL A 13 -8.247 2.634 5.965 1.00 0.00 H new ATOM 0 HA VAL A 13 -10.352 0.608 6.193 1.00 0.00 H new ATOM 0 HB VAL A 13 -9.463 1.841 3.551 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -11.276 0.484 2.586 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -10.043 -0.526 3.378 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -11.597 -0.219 4.189 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -11.743 2.763 3.412 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -12.082 2.158 5.051 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -10.849 3.417 4.804 1.00 0.00 H new ATOM 200 N PRO A 14 -8.248 -0.851 6.237 1.00 0.00 N ATOM 201 CA PRO A 14 -7.167 -1.834 6.114 1.00 0.00 C ATOM 202 C PRO A 14 -7.316 -2.709 4.876 1.00 0.00 C ATOM 203 O PRO A 14 -8.423 -2.933 4.391 1.00 0.00 O ATOM 204 CB PRO A 14 -7.287 -2.682 7.382 1.00 0.00 C ATOM 205 CG PRO A 14 -8.674 -2.454 7.880 1.00 0.00 C ATOM 206 CD PRO A 14 -9.054 -1.064 7.451 1.00 0.00 C ATOM 0 HA PRO A 14 -6.197 -1.348 6.008 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -7.115 -3.737 7.167 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -6.548 -2.384 8.126 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -9.362 -3.191 7.465 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -8.719 -2.552 8.965 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -10.121 -0.985 7.244 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -8.823 -0.328 8.221 1.00 0.00 H new ATOM 214 N CYS A 15 -6.188 -3.194 4.372 1.00 0.00 N ATOM 215 CA CYS A 15 -6.179 -4.045 3.186 1.00 0.00 C ATOM 216 C CYS A 15 -6.873 -5.378 3.447 1.00 0.00 C ATOM 217 O CYS A 15 -6.805 -5.921 4.549 1.00 0.00 O ATOM 218 CB CYS A 15 -4.744 -4.293 2.721 1.00 0.00 C ATOM 219 SG CYS A 15 -4.623 -4.969 1.034 1.00 0.00 S ATOM 0 H CYS A 15 -5.265 -3.013 4.766 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.729 -3.523 2.403 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.190 -3.355 2.767 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.262 -4.982 3.414 1.00 0.00 H new ATOM 224 N CYS A 16 -7.531 -5.903 2.418 1.00 0.00 N ATOM 225 CA CYS A 16 -8.232 -7.178 2.518 1.00 0.00 C ATOM 226 C CYS A 16 -7.251 -8.350 2.584 1.00 0.00 C ATOM 227 O CYS A 16 -7.653 -9.486 2.840 1.00 0.00 O ATOM 228 CB CYS A 16 -9.164 -7.362 1.319 1.00 0.00 C ATOM 229 SG CYS A 16 -10.611 -6.250 1.292 1.00 0.00 S ATOM 0 H CYS A 16 -7.593 -5.462 1.500 1.00 0.00 H new ATOM 0 HA CYS A 16 -8.815 -7.164 3.439 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -8.590 -7.210 0.405 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -9.516 -8.393 1.306 1.00 0.00 H new ATOM 234 N ASP A 17 -5.971 -8.080 2.331 1.00 0.00 N ATOM 235 CA ASP A 17 -4.955 -9.130 2.345 1.00 0.00 C ATOM 236 C ASP A 17 -4.173 -9.154 3.660 1.00 0.00 C ATOM 237 O ASP A 17 -3.745 -8.112 4.163 1.00 0.00 O ATOM 238 CB ASP A 17 -3.989 -8.940 1.174 1.00 0.00 C ATOM 239 CG ASP A 17 -4.536 -9.502 -0.123 1.00 0.00 C ATOM 240 OD1 ASP A 17 -5.297 -8.786 -0.806 1.00 0.00 O ATOM 241 OD2 ASP A 17 -4.202 -10.660 -0.456 1.00 0.00 O ATOM 0 H ASP A 17 -5.615 -7.149 2.115 1.00 0.00 H new ATOM 0 HA ASP A 17 -5.471 -10.085 2.248 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -3.780 -7.878 1.047 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -3.041 -9.425 1.406 1.00 0.00 H new ATOM 246 N PRO A 18 -3.957 -10.356 4.227 1.00 0.00 N ATOM 247 CA PRO A 18 -3.208 -10.514 5.476 1.00 0.00 C ATOM 248 C PRO A 18 -1.831 -9.872 5.386 1.00 0.00 C ATOM 249 O PRO A 18 -1.160 -9.963 4.359 1.00 0.00 O ATOM 250 CB PRO A 18 -3.086 -12.035 5.650 1.00 0.00 C ATOM 251 CG PRO A 18 -3.441 -12.616 4.323 1.00 0.00 C ATOM 252 CD PRO A 18 -4.403 -11.652 3.694 1.00 0.00 C ATOM 0 HA PRO A 18 -3.706 -10.029 6.316 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -2.075 -12.317 5.944 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -3.757 -12.396 6.429 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -2.554 -12.743 3.703 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -3.894 -13.601 4.437 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -4.352 -11.681 2.606 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -5.434 -11.870 3.971 1.00 0.00 H new ATOM 260 N CYS A 19 -1.421 -9.211 6.463 1.00 0.00 N ATOM 261 CA CYS A 19 -0.127 -8.538 6.504 1.00 0.00 C ATOM 262 C CYS A 19 -0.080 -7.364 5.520 1.00 0.00 C ATOM 263 O CYS A 19 0.971 -6.759 5.319 1.00 0.00 O ATOM 264 CB CYS A 19 1.001 -9.529 6.194 1.00 0.00 C ATOM 265 SG CYS A 19 2.676 -8.823 6.335 1.00 0.00 S ATOM 0 H CYS A 19 -1.967 -9.127 7.321 1.00 0.00 H new ATOM 0 HA CYS A 19 0.012 -8.144 7.511 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.919 -10.379 6.871 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.865 -9.913 5.183 1.00 0.00 H new ATOM 270 N ALA A 20 -1.222 -7.034 4.913 1.00 0.00 N ATOM 271 CA ALA A 20 -1.282 -5.929 3.970 1.00 0.00 C ATOM 272 C ALA A 20 -1.974 -4.721 4.593 1.00 0.00 C ATOM 273 O ALA A 20 -3.038 -4.849 5.199 1.00 0.00 O ATOM 274 CB ALA A 20 -1.996 -6.356 2.696 1.00 0.00 C ATOM 0 H ALA A 20 -2.109 -7.516 5.060 1.00 0.00 H new ATOM 0 HA ALA A 20 -0.262 -5.641 3.716 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -2.032 -5.517 2.001 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -1.457 -7.185 2.237 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -3.011 -6.672 2.936 1.00 0.00 H new ATOM 280 N THR A 21 -1.361 -3.552 4.449 1.00 0.00 N ATOM 281 CA THR A 21 -1.920 -2.324 5.007 1.00 0.00 C ATOM 282 C THR A 21 -1.759 -1.160 4.038 1.00 0.00 C ATOM 283 O THR A 21 -0.783 -1.094 3.291 1.00 0.00 O ATOM 284 CB THR A 21 -1.244 -1.992 6.338 1.00 0.00 C ATOM 285 OG1 THR A 21 -1.838 -0.851 6.931 1.00 0.00 O ATOM 286 CG2 THR A 21 0.238 -1.719 6.203 1.00 0.00 C ATOM 0 H THR A 21 -0.479 -3.427 3.952 1.00 0.00 H new ATOM 0 HA THR A 21 -2.985 -2.485 5.176 1.00 0.00 H new ATOM 0 HB THR A 21 -1.380 -2.877 6.960 1.00 0.00 H new ATOM 0 HG1 THR A 21 -1.393 -0.656 7.782 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.657 -1.490 7.183 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.734 -2.599 5.793 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.392 -0.871 5.536 1.00 0.00 H new ATOM 294 N CYS A 22 -2.722 -0.245 4.056 1.00 0.00 N ATOM 295 CA CYS A 22 -2.683 0.920 3.180 1.00 0.00 C ATOM 296 C CYS A 22 -1.639 1.925 3.649 1.00 0.00 C ATOM 297 O CYS A 22 -1.500 2.179 4.846 1.00 0.00 O ATOM 298 CB CYS A 22 -4.053 1.589 3.114 1.00 0.00 C ATOM 299 SG CYS A 22 -4.124 3.026 1.996 1.00 0.00 S ATOM 0 H CYS A 22 -3.538 -0.287 4.667 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.408 0.575 2.183 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -4.790 0.854 2.791 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -4.339 1.907 4.116 1.00 0.00 H new ATOM 304 N TYR A 23 -0.911 2.499 2.699 1.00 0.00 N ATOM 305 CA TYR A 23 0.115 3.483 3.012 1.00 0.00 C ATOM 306 C TYR A 23 0.139 4.588 1.960 1.00 0.00 C ATOM 307 O TYR A 23 -0.197 4.358 0.794 1.00 0.00 O ATOM 308 CB TYR A 23 1.490 2.807 3.128 1.00 0.00 C ATOM 309 CG TYR A 23 2.318 2.843 1.861 1.00 0.00 C ATOM 310 CD1 TYR A 23 1.783 2.431 0.646 1.00 0.00 C ATOM 311 CD2 TYR A 23 3.634 3.287 1.881 1.00 0.00 C ATOM 312 CE1 TYR A 23 2.537 2.461 -0.512 1.00 0.00 C ATOM 313 CE2 TYR A 23 4.395 3.321 0.727 1.00 0.00 C ATOM 314 CZ TYR A 23 3.840 2.907 -0.466 1.00 0.00 C ATOM 315 OH TYR A 23 4.595 2.939 -1.617 1.00 0.00 O ATOM 0 H TYR A 23 -1.013 2.299 1.704 1.00 0.00 H new ATOM 0 HA TYR A 23 -0.124 3.937 3.974 1.00 0.00 H new ATOM 0 HB2 TYR A 23 2.052 3.290 3.927 1.00 0.00 H new ATOM 0 HB3 TYR A 23 1.346 1.768 3.423 1.00 0.00 H new ATOM 0 HD1 TYR A 23 0.762 2.082 0.606 1.00 0.00 H new ATOM 0 HD2 TYR A 23 4.070 3.611 2.814 1.00 0.00 H new ATOM 0 HE1 TYR A 23 2.107 2.137 -1.448 1.00 0.00 H new ATOM 0 HE2 TYR A 23 5.417 3.669 0.760 1.00 0.00 H new ATOM 0 HH TYR A 23 4.009 3.088 -2.388 1.00 0.00 H new ATOM 325 N CYS A 24 0.534 5.786 2.382 1.00 0.00 N ATOM 326 CA CYS A 24 0.603 6.935 1.487 1.00 0.00 C ATOM 327 C CYS A 24 2.037 7.192 1.035 1.00 0.00 C ATOM 328 O CYS A 24 2.930 7.392 1.859 1.00 0.00 O ATOM 329 CB CYS A 24 0.047 8.179 2.181 1.00 0.00 C ATOM 330 SG CYS A 24 -1.604 7.947 2.916 1.00 0.00 S ATOM 0 H CYS A 24 0.812 5.986 3.343 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.001 6.714 0.607 1.00 0.00 H new ATOM 0 HB2 CYS A 24 0.741 8.486 2.963 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -0.000 8.994 1.459 1.00 0.00 H new ATOM 335 N ARG A 25 2.252 7.188 -0.276 1.00 0.00 N ATOM 336 CA ARG A 25 3.580 7.424 -0.830 1.00 0.00 C ATOM 337 C ARG A 25 3.979 8.894 -0.713 1.00 0.00 C ATOM 338 O ARG A 25 5.126 9.258 -0.968 1.00 0.00 O ATOM 339 CB ARG A 25 3.640 6.976 -2.287 1.00 0.00 C ATOM 340 CG ARG A 25 4.682 5.903 -2.550 1.00 0.00 C ATOM 341 CD ARG A 25 5.998 6.507 -3.014 1.00 0.00 C ATOM 342 NE ARG A 25 5.902 7.060 -4.362 1.00 0.00 N ATOM 343 CZ ARG A 25 6.762 7.942 -4.866 1.00 0.00 C ATOM 344 NH1 ARG A 25 7.783 8.374 -4.137 1.00 0.00 N ATOM 345 NH2 ARG A 25 6.600 8.394 -6.102 1.00 0.00 N ATOM 0 H ARG A 25 1.526 7.024 -0.973 1.00 0.00 H new ATOM 0 HA ARG A 25 4.290 6.834 -0.250 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.661 6.600 -2.584 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.854 7.840 -2.916 1.00 0.00 H new ATOM 0 HG2 ARG A 25 4.847 5.324 -1.642 1.00 0.00 H new ATOM 0 HG3 ARG A 25 4.311 5.211 -3.306 1.00 0.00 H new ATOM 0 HD2 ARG A 25 6.301 7.292 -2.321 1.00 0.00 H new ATOM 0 HD3 ARG A 25 6.776 5.743 -2.990 1.00 0.00 H new ATOM 0 HE ARG A 25 5.130 6.752 -4.953 1.00 0.00 H new ATOM 0 HH11 ARG A 25 7.912 8.030 -3.185 1.00 0.00 H new ATOM 0 HH12 ARG A 25 8.439 9.050 -4.528 1.00 0.00 H new ATOM 0 HH21 ARG A 25 5.816 8.066 -6.666 1.00 0.00 H new ATOM 0 HH22 ARG A 25 7.259 9.070 -6.488 1.00 0.00 H new ATOM 359 N PHE A 26 3.027 9.729 -0.319 1.00 0.00 N ATOM 360 CA PHE A 26 3.273 11.152 -0.159 1.00 0.00 C ATOM 361 C PHE A 26 2.460 11.693 1.015 1.00 0.00 C ATOM 362 O PHE A 26 2.087 10.941 1.916 1.00 0.00 O ATOM 363 CB PHE A 26 2.917 11.897 -1.451 1.00 0.00 C ATOM 364 CG PHE A 26 3.992 12.835 -1.924 1.00 0.00 C ATOM 365 CD1 PHE A 26 4.696 13.618 -1.021 1.00 0.00 C ATOM 366 CD2 PHE A 26 4.299 12.933 -3.271 1.00 0.00 C ATOM 367 CE1 PHE A 26 5.684 14.482 -1.455 1.00 0.00 C ATOM 368 CE2 PHE A 26 5.286 13.794 -3.711 1.00 0.00 C ATOM 369 CZ PHE A 26 5.980 14.569 -2.801 1.00 0.00 C ATOM 0 H PHE A 26 2.072 9.441 -0.104 1.00 0.00 H new ATOM 0 HA PHE A 26 4.331 11.310 0.049 1.00 0.00 H new ATOM 0 HB2 PHE A 26 2.712 11.168 -2.235 1.00 0.00 H new ATOM 0 HB3 PHE A 26 1.998 12.462 -1.293 1.00 0.00 H new ATOM 0 HD1 PHE A 26 4.470 13.552 0.033 1.00 0.00 H new ATOM 0 HD2 PHE A 26 3.760 12.329 -3.986 1.00 0.00 H new ATOM 0 HE1 PHE A 26 6.224 15.088 -0.742 1.00 0.00 H new ATOM 0 HE2 PHE A 26 5.515 13.861 -4.764 1.00 0.00 H new ATOM 0 HZ PHE A 26 6.753 15.242 -3.142 1.00 0.00 H new ATOM 379 N PHE A 27 2.179 12.989 1.002 1.00 0.00 N ATOM 380 CA PHE A 27 1.410 13.614 2.054 1.00 0.00 C ATOM 381 C PHE A 27 0.059 12.920 2.214 1.00 0.00 C ATOM 382 O PHE A 27 -0.185 12.234 3.207 1.00 0.00 O ATOM 383 CB PHE A 27 1.208 15.102 1.748 1.00 0.00 C ATOM 384 CG PHE A 27 1.852 15.583 0.475 1.00 0.00 C ATOM 385 CD1 PHE A 27 1.193 15.465 -0.739 1.00 0.00 C ATOM 386 CD2 PHE A 27 3.116 16.151 0.495 1.00 0.00 C ATOM 387 CE1 PHE A 27 1.783 15.906 -1.909 1.00 0.00 C ATOM 388 CE2 PHE A 27 3.710 16.593 -0.672 1.00 0.00 C ATOM 389 CZ PHE A 27 3.043 16.469 -1.875 1.00 0.00 C ATOM 0 H PHE A 27 2.478 13.627 0.265 1.00 0.00 H new ATOM 0 HA PHE A 27 1.961 13.518 2.990 1.00 0.00 H new ATOM 0 HB2 PHE A 27 0.138 15.305 1.695 1.00 0.00 H new ATOM 0 HB3 PHE A 27 1.602 15.685 2.580 1.00 0.00 H new ATOM 0 HD1 PHE A 27 0.208 15.024 -0.771 1.00 0.00 H new ATOM 0 HD2 PHE A 27 3.643 16.249 1.433 1.00 0.00 H new ATOM 0 HE1 PHE A 27 1.259 15.810 -2.848 1.00 0.00 H new ATOM 0 HE2 PHE A 27 4.695 17.035 -0.643 1.00 0.00 H new ATOM 0 HZ PHE A 27 3.507 16.812 -2.788 1.00 0.00 H new ATOM 399 N ASN A 28 -0.809 13.099 1.225 1.00 0.00 N ATOM 400 CA ASN A 28 -2.131 12.487 1.244 1.00 0.00 C ATOM 401 C ASN A 28 -2.673 12.326 -0.172 1.00 0.00 C ATOM 402 O ASN A 28 -3.545 13.082 -0.601 1.00 0.00 O ATOM 403 CB ASN A 28 -3.097 13.330 2.083 1.00 0.00 C ATOM 404 CG ASN A 28 -2.955 14.815 1.814 1.00 0.00 C ATOM 405 OD1 ASN A 28 -2.286 15.532 2.559 1.00 0.00 O ATOM 406 ND2 ASN A 28 -3.587 15.287 0.746 1.00 0.00 N ATOM 0 H ASN A 28 -0.620 13.665 0.398 1.00 0.00 H new ATOM 0 HA ASN A 28 -2.041 11.499 1.695 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -4.121 13.022 1.871 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -2.918 13.137 3.141 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -3.529 16.279 0.516 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -4.131 14.658 0.155 1.00 0.00 H new ATOM 413 N ALA A 29 -2.153 11.339 -0.899 1.00 0.00 N ATOM 414 CA ALA A 29 -2.596 11.098 -2.268 1.00 0.00 C ATOM 415 C ALA A 29 -2.418 9.636 -2.666 1.00 0.00 C ATOM 416 O ALA A 29 -3.384 8.959 -3.020 1.00 0.00 O ATOM 417 CB ALA A 29 -1.838 12.000 -3.230 1.00 0.00 C ATOM 0 H ALA A 29 -1.431 10.700 -0.566 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.660 11.330 -2.320 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -2.177 11.812 -4.249 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -2.023 13.043 -2.973 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -0.770 11.793 -3.158 1.00 0.00 H new ATOM 423 N PHE A 30 -1.181 9.153 -2.613 1.00 0.00 N ATOM 424 CA PHE A 30 -0.886 7.772 -2.976 1.00 0.00 C ATOM 425 C PHE A 30 -1.106 6.833 -1.792 1.00 0.00 C ATOM 426 O PHE A 30 -0.206 6.088 -1.404 1.00 0.00 O ATOM 427 CB PHE A 30 0.556 7.654 -3.475 1.00 0.00 C ATOM 428 CG PHE A 30 0.727 8.044 -4.915 1.00 0.00 C ATOM 429 CD1 PHE A 30 0.135 9.196 -5.409 1.00 0.00 C ATOM 430 CD2 PHE A 30 1.483 7.262 -5.773 1.00 0.00 C ATOM 431 CE1 PHE A 30 0.293 9.557 -6.734 1.00 0.00 C ATOM 432 CE2 PHE A 30 1.644 7.621 -7.098 1.00 0.00 C ATOM 433 CZ PHE A 30 1.048 8.769 -7.579 1.00 0.00 C ATOM 0 H PHE A 30 -0.368 9.696 -2.323 1.00 0.00 H new ATOM 0 HA PHE A 30 -1.568 7.480 -3.775 1.00 0.00 H new ATOM 0 HB2 PHE A 30 1.198 8.283 -2.858 1.00 0.00 H new ATOM 0 HB3 PHE A 30 0.895 6.626 -3.343 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -0.455 9.818 -4.752 1.00 0.00 H new ATOM 0 HD2 PHE A 30 1.952 6.362 -5.403 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -0.174 10.456 -7.108 1.00 0.00 H new ATOM 0 HE2 PHE A 30 2.236 7.003 -7.757 1.00 0.00 H new ATOM 0 HZ PHE A 30 1.172 9.050 -8.614 1.00 0.00 H new ATOM 443 N CYS A 31 -2.310 6.869 -1.227 1.00 0.00 N ATOM 444 CA CYS A 31 -2.647 6.019 -0.089 1.00 0.00 C ATOM 445 C CYS A 31 -3.352 4.749 -0.553 1.00 0.00 C ATOM 446 O CYS A 31 -4.564 4.749 -0.774 1.00 0.00 O ATOM 447 CB CYS A 31 -3.538 6.778 0.894 1.00 0.00 C ATOM 448 SG CYS A 31 -2.876 8.398 1.400 1.00 0.00 S ATOM 0 H CYS A 31 -3.068 7.477 -1.538 1.00 0.00 H new ATOM 0 HA CYS A 31 -1.720 5.739 0.412 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.519 6.924 0.441 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.685 6.164 1.783 1.00 0.00 H new ATOM 453 N TYR A 32 -2.591 3.667 -0.700 1.00 0.00 N ATOM 454 CA TYR A 32 -3.160 2.396 -1.145 1.00 0.00 C ATOM 455 C TYR A 32 -2.572 1.215 -0.378 1.00 0.00 C ATOM 456 O TYR A 32 -1.553 1.341 0.299 1.00 0.00 O ATOM 457 CB TYR A 32 -2.937 2.204 -2.648 1.00 0.00 C ATOM 458 CG TYR A 32 -1.597 2.704 -3.140 1.00 0.00 C ATOM 459 CD1 TYR A 32 -0.467 1.900 -3.073 1.00 0.00 C ATOM 460 CD2 TYR A 32 -1.466 3.981 -3.673 1.00 0.00 C ATOM 461 CE1 TYR A 32 0.759 2.355 -3.525 1.00 0.00 C ATOM 462 CE2 TYR A 32 -0.244 4.441 -4.125 1.00 0.00 C ATOM 463 CZ TYR A 32 0.864 3.625 -4.050 1.00 0.00 C ATOM 464 OH TYR A 32 2.082 4.081 -4.499 1.00 0.00 O ATOM 0 H TYR A 32 -1.587 3.643 -0.519 1.00 0.00 H new ATOM 0 HA TYR A 32 -4.230 2.431 -0.942 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -3.027 1.144 -2.886 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -3.728 2.721 -3.191 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -0.546 0.904 -2.662 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -2.332 4.623 -3.735 1.00 0.00 H new ATOM 0 HE1 TYR A 32 1.629 1.718 -3.467 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -0.158 5.436 -4.535 1.00 0.00 H new ATOM 0 HH TYR A 32 2.017 4.303 -5.451 1.00 0.00 H new ATOM 474 N CYS A 33 -3.233 0.063 -0.494 1.00 0.00 N ATOM 475 CA CYS A 33 -2.796 -1.155 0.184 1.00 0.00 C ATOM 476 C CYS A 33 -1.353 -1.508 -0.170 1.00 0.00 C ATOM 477 O CYS A 33 -0.900 -1.274 -1.292 1.00 0.00 O ATOM 478 CB CYS A 33 -3.722 -2.323 -0.177 1.00 0.00 C ATOM 479 SG CYS A 33 -3.050 -3.974 0.223 1.00 0.00 S ATOM 0 H CYS A 33 -4.077 -0.051 -1.055 1.00 0.00 H new ATOM 0 HA CYS A 33 -2.844 -0.972 1.257 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -4.670 -2.194 0.346 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -3.939 -2.282 -1.244 1.00 0.00 H new ATOM 484 N ARG A 34 -0.647 -2.084 0.797 1.00 0.00 N ATOM 485 CA ARG A 34 0.738 -2.492 0.605 1.00 0.00 C ATOM 486 C ARG A 34 0.981 -3.853 1.255 1.00 0.00 C ATOM 487 O ARG A 34 0.658 -4.058 2.427 1.00 0.00 O ATOM 488 CB ARG A 34 1.691 -1.451 1.193 1.00 0.00 C ATOM 489 CG ARG A 34 2.246 -0.477 0.163 1.00 0.00 C ATOM 490 CD ARG A 34 2.924 -1.203 -0.989 1.00 0.00 C ATOM 491 NE ARG A 34 3.792 -2.284 -0.527 1.00 0.00 N ATOM 492 CZ ARG A 34 4.309 -3.213 -1.328 1.00 0.00 C ATOM 493 NH1 ARG A 34 4.050 -3.195 -2.630 1.00 0.00 N ATOM 494 NH2 ARG A 34 5.087 -4.161 -0.825 1.00 0.00 N ATOM 0 H ARG A 34 -1.015 -2.279 1.728 1.00 0.00 H new ATOM 0 HA ARG A 34 0.929 -2.572 -0.465 1.00 0.00 H new ATOM 0 HB2 ARG A 34 1.168 -0.889 1.967 1.00 0.00 H new ATOM 0 HB3 ARG A 34 2.521 -1.965 1.678 1.00 0.00 H new ATOM 0 HG2 ARG A 34 1.438 0.144 -0.223 1.00 0.00 H new ATOM 0 HG3 ARG A 34 2.961 0.192 0.643 1.00 0.00 H new ATOM 0 HD2 ARG A 34 2.165 -1.610 -1.657 1.00 0.00 H new ATOM 0 HD3 ARG A 34 3.511 -0.491 -1.569 1.00 0.00 H new ATOM 0 HE ARG A 34 4.015 -2.329 0.467 1.00 0.00 H new ATOM 0 HH11 ARG A 34 3.452 -2.467 -3.021 1.00 0.00 H new ATOM 0 HH12 ARG A 34 4.449 -3.909 -3.239 1.00 0.00 H new ATOM 0 HH21 ARG A 34 5.289 -4.178 0.175 1.00 0.00 H new ATOM 0 HH22 ARG A 34 5.484 -4.873 -1.438 1.00 0.00 H new ATOM 508 N LYS A 35 1.543 -4.783 0.488 1.00 0.00 N ATOM 509 CA LYS A 35 1.819 -6.126 0.991 1.00 0.00 C ATOM 510 C LYS A 35 3.142 -6.189 1.755 1.00 0.00 C ATOM 511 O LYS A 35 3.617 -7.272 2.092 1.00 0.00 O ATOM 512 CB LYS A 35 1.838 -7.129 -0.165 1.00 0.00 C ATOM 513 CG LYS A 35 0.482 -7.751 -0.453 1.00 0.00 C ATOM 514 CD LYS A 35 -0.233 -7.029 -1.584 1.00 0.00 C ATOM 515 CE LYS A 35 0.365 -7.379 -2.939 1.00 0.00 C ATOM 516 NZ LYS A 35 1.094 -6.229 -3.538 1.00 0.00 N ATOM 0 H LYS A 35 1.816 -4.632 -0.483 1.00 0.00 H new ATOM 0 HA LYS A 35 1.021 -6.385 1.687 1.00 0.00 H new ATOM 0 HB2 LYS A 35 2.197 -6.628 -1.064 1.00 0.00 H new ATOM 0 HB3 LYS A 35 2.551 -7.921 0.064 1.00 0.00 H new ATOM 0 HG2 LYS A 35 0.610 -8.801 -0.714 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -0.133 -7.719 0.447 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -1.291 -7.293 -1.573 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -0.171 -5.952 -1.426 1.00 0.00 H new ATOM 0 HE2 LYS A 35 1.046 -8.223 -2.828 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -0.429 -7.697 -3.615 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 1.102 -6.324 -4.574 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 0.619 -5.342 -3.275 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 2.072 -6.216 -3.184 1.00 0.00 H new ATOM 530 N LEU A 36 3.732 -5.029 2.032 1.00 0.00 N ATOM 531 CA LEU A 36 4.990 -4.972 2.757 1.00 0.00 C ATOM 532 C LEU A 36 6.093 -5.694 2.002 1.00 0.00 C ATOM 533 O LEU A 36 6.085 -6.919 1.879 1.00 0.00 O ATOM 534 CB LEU A 36 4.827 -5.565 4.153 1.00 0.00 C ATOM 535 CG LEU A 36 4.417 -4.549 5.217 1.00 0.00 C ATOM 536 CD1 LEU A 36 3.043 -4.880 5.778 1.00 0.00 C ATOM 537 CD2 LEU A 36 5.452 -4.487 6.330 1.00 0.00 C ATOM 0 H LEU A 36 3.357 -4.119 1.764 1.00 0.00 H new ATOM 0 HA LEU A 36 5.276 -3.924 2.851 1.00 0.00 H new ATOM 0 HB2 LEU A 36 4.079 -6.357 4.115 1.00 0.00 H new ATOM 0 HB3 LEU A 36 5.767 -6.029 4.451 1.00 0.00 H new ATOM 0 HG LEU A 36 4.364 -3.567 4.746 1.00 0.00 H new ATOM 0 HD11 LEU A 36 2.772 -4.143 6.534 1.00 0.00 H new ATOM 0 HD12 LEU A 36 2.308 -4.862 4.974 1.00 0.00 H new ATOM 0 HD13 LEU A 36 3.064 -5.872 6.229 1.00 0.00 H new ATOM 0 HD21 LEU A 36 5.140 -3.757 7.077 1.00 0.00 H new ATOM 0 HD22 LEU A 36 5.543 -5.468 6.797 1.00 0.00 H new ATOM 0 HD23 LEU A 36 6.416 -4.192 5.915 1.00 0.00 H new ATOM 549 N GLY A 37 7.040 -4.918 1.500 1.00 0.00 N ATOM 550 CA GLY A 37 8.151 -5.485 0.757 1.00 0.00 C ATOM 551 C GLY A 37 9.257 -5.989 1.662 1.00 0.00 C ATOM 552 O GLY A 37 10.413 -5.584 1.526 1.00 0.00 O ATOM 0 H GLY A 37 7.061 -3.902 1.593 1.00 0.00 H new ATOM 0 HA2 GLY A 37 7.789 -6.307 0.139 1.00 0.00 H new ATOM 0 HA3 GLY A 37 8.554 -4.731 0.081 1.00 0.00 H new ATOM 556 N THR A 38 8.907 -6.878 2.587 1.00 0.00 N ATOM 557 CA THR A 38 9.882 -7.438 3.515 1.00 0.00 C ATOM 558 C THR A 38 10.512 -8.701 2.937 1.00 0.00 C ATOM 559 O THR A 38 10.191 -9.814 3.351 1.00 0.00 O ATOM 560 CB THR A 38 9.222 -7.749 4.860 1.00 0.00 C ATOM 561 OG1 THR A 38 7.944 -8.332 4.671 1.00 0.00 O ATOM 562 CG2 THR A 38 9.048 -6.529 5.738 1.00 0.00 C ATOM 0 H THR A 38 7.956 -7.225 2.713 1.00 0.00 H new ATOM 0 HA THR A 38 10.667 -6.698 3.671 1.00 0.00 H new ATOM 0 HB THR A 38 9.899 -8.441 5.360 1.00 0.00 H new ATOM 0 HG1 THR A 38 7.540 -8.525 5.543 1.00 0.00 H new ATOM 0 HG21 THR A 38 8.574 -6.820 6.676 1.00 0.00 H new ATOM 0 HG22 THR A 38 10.023 -6.088 5.945 1.00 0.00 H new ATOM 0 HG23 THR A 38 8.421 -5.799 5.226 1.00 0.00 H new ATOM 570 N ALA A 39 11.409 -8.517 1.974 1.00 0.00 N ATOM 571 CA ALA A 39 12.085 -9.641 1.336 1.00 0.00 C ATOM 572 C ALA A 39 12.913 -10.437 2.339 1.00 0.00 C ATOM 573 O ALA A 39 13.276 -11.585 2.087 1.00 0.00 O ATOM 574 CB ALA A 39 12.963 -9.149 0.195 1.00 0.00 C ATOM 0 H ALA A 39 11.685 -7.602 1.619 1.00 0.00 H new ATOM 0 HA ALA A 39 11.321 -10.307 0.934 1.00 0.00 H new ATOM 0 HB1 ALA A 39 13.462 -9.998 -0.272 1.00 0.00 H new ATOM 0 HB2 ALA A 39 12.346 -8.638 -0.544 1.00 0.00 H new ATOM 0 HB3 ALA A 39 13.711 -8.458 0.583 1.00 0.00 H new ATOM 580 N MET A 40 13.209 -9.820 3.476 1.00 0.00 N ATOM 581 CA MET A 40 13.993 -10.473 4.518 1.00 0.00 C ATOM 582 C MET A 40 13.100 -11.327 5.412 1.00 0.00 C ATOM 583 O MET A 40 13.503 -12.399 5.866 1.00 0.00 O ATOM 584 CB MET A 40 14.730 -9.428 5.360 1.00 0.00 C ATOM 585 CG MET A 40 16.217 -9.338 5.051 1.00 0.00 C ATOM 586 SD MET A 40 16.630 -7.919 4.018 1.00 0.00 S ATOM 587 CE MET A 40 17.567 -6.922 5.171 1.00 0.00 C ATOM 0 H MET A 40 12.918 -8.868 3.701 1.00 0.00 H new ATOM 0 HA MET A 40 14.724 -11.123 4.038 1.00 0.00 H new ATOM 0 HB2 MET A 40 14.273 -8.452 5.195 1.00 0.00 H new ATOM 0 HB3 MET A 40 14.600 -9.666 6.416 1.00 0.00 H new ATOM 0 HG2 MET A 40 16.775 -9.276 5.985 1.00 0.00 H new ATOM 0 HG3 MET A 40 16.535 -10.252 4.550 1.00 0.00 H new ATOM 0 HE1 MET A 40 17.893 -6.006 4.678 1.00 0.00 H new ATOM 0 HE2 MET A 40 16.941 -6.670 6.027 1.00 0.00 H new ATOM 0 HE3 MET A 40 18.438 -7.481 5.511 1.00 0.00 H new ATOM 597 N ASN A 41 11.887 -10.847 5.661 1.00 0.00 N ATOM 598 CA ASN A 41 10.937 -11.568 6.500 1.00 0.00 C ATOM 599 C ASN A 41 9.499 -11.270 6.075 1.00 0.00 C ATOM 600 O ASN A 41 8.749 -10.615 6.801 1.00 0.00 O ATOM 601 CB ASN A 41 11.138 -11.194 7.971 1.00 0.00 C ATOM 602 CG ASN A 41 10.902 -12.366 8.902 1.00 0.00 C ATOM 603 OD1 ASN A 41 9.769 -12.815 9.081 1.00 0.00 O ATOM 604 ND2 ASN A 41 11.974 -12.870 9.502 1.00 0.00 N ATOM 0 H ASN A 41 11.538 -9.962 5.294 1.00 0.00 H new ATOM 0 HA ASN A 41 11.118 -12.636 6.377 1.00 0.00 H new ATOM 0 HB2 ASN A 41 12.152 -10.819 8.113 1.00 0.00 H new ATOM 0 HB3 ASN A 41 10.459 -10.383 8.233 1.00 0.00 H new ATOM 0 HD21 ASN A 41 11.877 -13.660 10.140 1.00 0.00 H new ATOM 0 HD22 ASN A 41 12.894 -12.467 9.325 1.00 0.00 H new ATOM 611 N PRO A 42 9.093 -11.753 4.888 1.00 0.00 N ATOM 612 CA PRO A 42 7.740 -11.537 4.371 1.00 0.00 C ATOM 613 C PRO A 42 6.713 -12.440 5.048 1.00 0.00 C ATOM 614 O PRO A 42 7.051 -13.509 5.555 1.00 0.00 O ATOM 615 CB PRO A 42 7.873 -11.894 2.892 1.00 0.00 C ATOM 616 CG PRO A 42 8.968 -12.904 2.846 1.00 0.00 C ATOM 617 CD PRO A 42 9.920 -12.546 3.958 1.00 0.00 C ATOM 0 HA PRO A 42 7.387 -10.521 4.550 1.00 0.00 H new ATOM 0 HB2 PRO A 42 6.942 -12.300 2.497 1.00 0.00 H new ATOM 0 HB3 PRO A 42 8.117 -11.017 2.293 1.00 0.00 H new ATOM 0 HG2 PRO A 42 8.574 -13.911 2.981 1.00 0.00 H new ATOM 0 HG3 PRO A 42 9.473 -12.886 1.880 1.00 0.00 H new ATOM 0 HD2 PRO A 42 10.324 -13.436 4.441 1.00 0.00 H new ATOM 0 HD3 PRO A 42 10.769 -11.971 3.588 1.00 0.00 H new ATOM 625 N CYS A 43 5.457 -12.005 5.052 1.00 0.00 N ATOM 626 CA CYS A 43 4.386 -12.753 5.654 1.00 0.00 C ATOM 627 C CYS A 43 3.884 -13.831 4.708 1.00 0.00 C ATOM 628 O CYS A 43 4.618 -14.749 4.339 1.00 0.00 O ATOM 629 CB CYS A 43 3.270 -11.786 6.017 1.00 0.00 C ATOM 630 SG CYS A 43 3.806 -10.363 7.020 1.00 0.00 S ATOM 0 H CYS A 43 5.164 -11.122 4.635 1.00 0.00 H new ATOM 0 HA CYS A 43 4.744 -13.254 6.553 1.00 0.00 H new ATOM 0 HB2 CYS A 43 2.813 -11.417 5.099 1.00 0.00 H new ATOM 0 HB3 CYS A 43 2.498 -12.329 6.562 1.00 0.00 H new ATOM 635 N SER A 44 2.629 -13.710 4.329 1.00 0.00 N ATOM 636 CA SER A 44 2.002 -14.664 3.433 1.00 0.00 C ATOM 637 C SER A 44 2.347 -14.360 1.977 1.00 0.00 C ATOM 638 O SER A 44 1.591 -13.685 1.279 1.00 0.00 O ATOM 639 CB SER A 44 0.484 -14.657 3.624 1.00 0.00 C ATOM 640 OG SER A 44 0.141 -14.849 4.985 1.00 0.00 O ATOM 0 H SER A 44 2.016 -12.953 4.630 1.00 0.00 H new ATOM 0 HA SER A 44 2.386 -15.655 3.676 1.00 0.00 H new ATOM 0 HB2 SER A 44 0.074 -13.710 3.272 1.00 0.00 H new ATOM 0 HB3 SER A 44 0.034 -15.443 3.018 1.00 0.00 H new ATOM 0 HG SER A 44 -0.834 -14.839 5.081 1.00 0.00 H new