USER MOD reduce.3.24.130724 H: found=0, std=0, add=453, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 455 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 14 TYR OH : rot 30:sc= 0.286 USER MOD Set 1.2: A 30 LYS NZ :NH3+ -146:sc= 0.198 (180deg=0) USER MOD Single : A 1 VAL N :NH3+ -116:sc= -0.0839 (180deg=-0.285) USER MOD Single : A 5 TYR OH : rot 121:sc= 1.2 USER MOD Single : A 8 GLN :FLIP amide:sc= 0.707 F(o=-1,f=0.71) USER MOD Single : A 11 ASN : amide:sc= -0.134 K(o=-0.13,f=-3.3) USER MOD Single : A 15 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0.0802 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 163:sc= -0.0744 (180deg=-0.434) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0.148 USER MOD Single : A 34 SER OG : rot -6:sc= 0.259! USER MOD Single : A 36 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 40 LYS NZ :NH3+ 172:sc= 0.522 (180deg=0.488) USER MOD Single : A 43 HIS : no HD1:sc= -0.14 K(o=-0.14,f=-1.2) USER MOD Single : A 50 ASN : amide:sc= 1.18 K(o=1.2,f=-4.2!) USER MOD Single : A 55 ASN : amide:sc= -0.148 K(o=-0.15,f=-2.4) USER MOD Single : A 64 LYS NZ :NH3+ -144:sc= 0.382 (180deg=0.0149) USER MOD Single : A 66 HIS :FLIP no HD1:sc= -1.65 F(o=-2.4!,f=-1.7) USER MOD Single : A 67 SER OG : rot -59:sc= 1.3 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 6.986 12.174 5.363 1.00 0.00 N ATOM 2 CA VAL A 1 6.366 10.902 4.901 1.00 0.00 C ATOM 3 C VAL A 1 5.241 10.486 5.818 1.00 0.00 C ATOM 4 O VAL A 1 5.046 11.060 6.891 1.00 0.00 O ATOM 5 CB VAL A 1 7.409 9.768 4.821 1.00 0.00 C ATOM 6 CG1 VAL A 1 8.469 10.082 3.744 1.00 0.00 C ATOM 7 CG2 VAL A 1 8.065 9.467 6.190 1.00 0.00 C ATOM 0 H1 VAL A 1 6.835 12.914 4.648 1.00 0.00 H new ATOM 0 H2 VAL A 1 6.551 12.466 6.261 1.00 0.00 H new ATOM 0 H3 VAL A 1 8.007 12.032 5.503 1.00 0.00 H new ATOM 0 HA VAL A 1 5.966 11.082 3.903 1.00 0.00 H new ATOM 0 HB VAL A 1 6.879 8.861 4.530 1.00 0.00 H new ATOM 0 HG11 VAL A 1 9.196 9.271 3.702 1.00 0.00 H new ATOM 0 HG12 VAL A 1 7.983 10.184 2.774 1.00 0.00 H new ATOM 0 HG13 VAL A 1 8.978 11.013 3.995 1.00 0.00 H new ATOM 0 HG21 VAL A 1 8.790 8.661 6.077 1.00 0.00 H new ATOM 0 HG22 VAL A 1 8.570 10.361 6.556 1.00 0.00 H new ATOM 0 HG23 VAL A 1 7.297 9.166 6.903 1.00 0.00 H new ATOM 19 N ARG A 2 4.492 9.435 5.422 1.00 0.00 N ATOM 20 CA ARG A 2 3.697 8.657 6.335 1.00 0.00 C ATOM 21 C ARG A 2 4.297 7.301 6.169 1.00 0.00 C ATOM 22 O ARG A 2 5.166 7.128 5.320 1.00 0.00 O ATOM 23 CB ARG A 2 2.162 8.625 6.078 1.00 0.00 C ATOM 24 CG ARG A 2 1.634 7.983 4.771 1.00 0.00 C ATOM 25 CD ARG A 2 1.714 8.876 3.513 1.00 0.00 C ATOM 26 NE ARG A 2 0.349 9.021 2.882 1.00 0.00 N ATOM 27 CZ ARG A 2 -0.571 9.925 3.327 1.00 0.00 C ATOM 28 NH1 ARG A 2 -0.262 10.831 4.300 1.00 0.00 N ATOM 29 NH2 ARG A 2 -1.828 9.921 2.786 1.00 0.00 N ATOM 0 H ARG A 2 4.436 9.119 4.454 1.00 0.00 H new ATOM 0 HA ARG A 2 3.732 9.085 7.337 1.00 0.00 H new ATOM 0 HB2 ARG A 2 1.699 8.100 6.913 1.00 0.00 H new ATOM 0 HB3 ARG A 2 1.801 9.653 6.109 1.00 0.00 H new ATOM 0 HG2 ARG A 2 2.197 7.069 4.583 1.00 0.00 H new ATOM 0 HG3 ARG A 2 0.595 7.692 4.924 1.00 0.00 H new ATOM 0 HD2 ARG A 2 2.104 9.858 3.781 1.00 0.00 H new ATOM 0 HD3 ARG A 2 2.409 8.442 2.795 1.00 0.00 H new ATOM 0 HE ARG A 2 0.106 8.421 2.094 1.00 0.00 H new ATOM 0 HH11 ARG A 2 0.672 10.841 4.709 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -0.965 11.498 4.618 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -2.068 9.247 2.059 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -2.525 10.592 3.110 1.00 0.00 H new ATOM 43 N ASP A 3 3.840 6.296 6.937 1.00 0.00 N ATOM 44 CA ASP A 3 4.228 4.925 6.740 1.00 0.00 C ATOM 45 C ASP A 3 2.845 4.394 6.737 1.00 0.00 C ATOM 46 O ASP A 3 1.998 4.965 7.434 1.00 0.00 O ATOM 47 CB ASP A 3 4.996 4.240 7.904 1.00 0.00 C ATOM 48 CG ASP A 3 6.265 5.013 8.268 1.00 0.00 C ATOM 49 OD1 ASP A 3 6.975 5.485 7.344 1.00 0.00 O ATOM 50 OD2 ASP A 3 6.536 5.144 9.492 1.00 0.00 O ATOM 0 H ASP A 3 3.189 6.433 7.710 1.00 0.00 H new ATOM 0 HA ASP A 3 4.904 4.778 5.897 1.00 0.00 H new ATOM 0 HB2 ASP A 3 4.348 4.170 8.778 1.00 0.00 H new ATOM 0 HB3 ASP A 3 5.258 3.221 7.619 1.00 0.00 H new ATOM 55 N GLY A 4 2.530 3.370 5.934 1.00 0.00 N ATOM 56 CA GLY A 4 1.213 2.825 6.021 1.00 0.00 C ATOM 57 C GLY A 4 1.334 1.501 5.388 1.00 0.00 C ATOM 58 O GLY A 4 2.396 1.155 4.871 1.00 0.00 O ATOM 0 H GLY A 4 3.152 2.933 5.253 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.882 2.744 7.056 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.487 3.451 5.502 1.00 0.00 H new ATOM 62 N TYR A 5 0.195 0.781 5.308 1.00 0.00 N ATOM 63 CA TYR A 5 0.037 -0.256 4.320 1.00 0.00 C ATOM 64 C TYR A 5 -0.230 0.511 3.052 1.00 0.00 C ATOM 65 O TYR A 5 -0.951 1.506 3.097 1.00 0.00 O ATOM 66 CB TYR A 5 -1.178 -1.184 4.545 1.00 0.00 C ATOM 67 CG TYR A 5 -0.913 -2.283 5.530 1.00 0.00 C ATOM 68 CD1 TYR A 5 -1.079 -2.057 6.906 1.00 0.00 C ATOM 69 CD2 TYR A 5 -0.614 -3.583 5.083 1.00 0.00 C ATOM 70 CE1 TYR A 5 -0.969 -3.114 7.820 1.00 0.00 C ATOM 71 CE2 TYR A 5 -0.525 -4.643 5.990 1.00 0.00 C ATOM 72 CZ TYR A 5 -0.720 -4.412 7.359 1.00 0.00 C ATOM 73 OH TYR A 5 -0.748 -5.501 8.256 1.00 0.00 O ATOM 0 H TYR A 5 -0.611 0.912 5.919 1.00 0.00 H new ATOM 0 HA TYR A 5 0.915 -0.902 4.331 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -2.021 -0.588 4.895 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -1.472 -1.623 3.592 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -1.293 -1.060 7.263 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -0.452 -3.764 4.031 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -1.076 -2.927 8.878 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -0.306 -5.640 5.636 1.00 0.00 H new ATOM 0 HH TYR A 5 -1.422 -6.149 7.963 1.00 0.00 H new ATOM 83 N ILE A 6 0.368 0.120 1.913 1.00 0.00 N ATOM 84 CA ILE A 6 0.135 0.782 0.654 1.00 0.00 C ATOM 85 C ILE A 6 -1.025 0.097 -0.029 1.00 0.00 C ATOM 86 O ILE A 6 -1.146 -1.145 0.000 1.00 0.00 O ATOM 87 CB ILE A 6 1.369 0.978 -0.226 1.00 0.00 C ATOM 88 CG1 ILE A 6 1.100 1.964 -1.396 1.00 0.00 C ATOM 89 CG2 ILE A 6 1.931 -0.370 -0.702 1.00 0.00 C ATOM 90 CD1 ILE A 6 2.330 2.267 -2.254 1.00 0.00 C ATOM 0 H ILE A 6 1.020 -0.662 1.858 1.00 0.00 H new ATOM 0 HA ILE A 6 -0.131 1.819 0.858 1.00 0.00 H new ATOM 0 HB ILE A 6 2.141 1.444 0.386 1.00 0.00 H new ATOM 0 HG12 ILE A 6 0.319 1.550 -2.034 1.00 0.00 H new ATOM 0 HG13 ILE A 6 0.716 2.899 -0.988 1.00 0.00 H new ATOM 0 HG21 ILE A 6 2.808 -0.199 -1.326 1.00 0.00 H new ATOM 0 HG22 ILE A 6 2.212 -0.972 0.162 1.00 0.00 H new ATOM 0 HG23 ILE A 6 1.172 -0.897 -1.280 1.00 0.00 H new ATOM 0 HD11 ILE A 6 2.058 2.962 -3.048 1.00 0.00 H new ATOM 0 HD12 ILE A 6 3.107 2.712 -1.632 1.00 0.00 H new ATOM 0 HD13 ILE A 6 2.703 1.342 -2.694 1.00 0.00 H new ATOM 102 N ALA A 7 -1.902 0.947 -0.613 1.00 0.00 N ATOM 103 CA ALA A 7 -3.069 0.603 -1.376 1.00 0.00 C ATOM 104 C ALA A 7 -2.791 0.916 -2.807 1.00 0.00 C ATOM 105 O ALA A 7 -1.648 0.981 -3.240 1.00 0.00 O ATOM 106 CB ALA A 7 -4.309 1.445 -0.995 1.00 0.00 C ATOM 0 H ALA A 7 -1.781 1.957 -0.543 1.00 0.00 H new ATOM 0 HA ALA A 7 -3.278 -0.449 -1.183 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -5.158 1.139 -1.606 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -4.544 1.290 0.058 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.099 2.500 -1.168 1.00 0.00 H new ATOM 112 N GLN A 8 -3.867 1.168 -3.569 1.00 0.00 N ATOM 113 CA GLN A 8 -3.838 1.679 -4.898 1.00 0.00 C ATOM 114 C GLN A 8 -4.686 2.885 -4.610 1.00 0.00 C ATOM 115 O GLN A 8 -5.509 2.756 -3.695 1.00 0.00 O ATOM 116 CB GLN A 8 -4.563 0.752 -5.901 1.00 0.00 C ATOM 117 CG GLN A 8 -3.834 -0.598 -6.066 1.00 0.00 C ATOM 118 CD GLN A 8 -4.631 -1.650 -6.850 1.00 0.00 C ATOM 119 OE1 GLN A 8 -5.949 -1.403 -7.087 1.00 0.00 O flip ATOM 120 NE2 GLN A 8 -4.076 -2.690 -7.218 1.00 0.00 N flip ATOM 0 H GLN A 8 -4.816 1.004 -3.234 1.00 0.00 H new ATOM 0 HA GLN A 8 -2.854 1.824 -5.343 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -5.583 0.575 -5.560 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -4.632 1.248 -6.869 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -2.884 -0.426 -6.572 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -3.601 -0.996 -5.078 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -3.086 -2.837 -7.021 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -4.607 -3.402 -7.719 1.00 0.00 H new ATOM 129 N PRO A 9 -4.542 4.036 -5.260 1.00 0.00 N ATOM 130 CA PRO A 9 -5.326 5.215 -4.920 1.00 0.00 C ATOM 131 C PRO A 9 -6.772 4.975 -5.306 1.00 0.00 C ATOM 132 O PRO A 9 -7.005 4.269 -6.287 1.00 0.00 O ATOM 133 CB PRO A 9 -4.702 6.327 -5.777 1.00 0.00 C ATOM 134 CG PRO A 9 -3.243 5.891 -5.942 1.00 0.00 C ATOM 135 CD PRO A 9 -3.361 4.371 -6.054 1.00 0.00 C ATOM 0 HA PRO A 9 -5.316 5.463 -3.859 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -5.203 6.417 -6.741 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -4.776 7.298 -5.287 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.787 6.329 -6.830 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -2.632 6.189 -5.090 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -3.478 4.057 -7.091 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -2.470 3.874 -5.669 1.00 0.00 H new ATOM 143 N GLU A 10 -7.782 5.484 -4.572 1.00 0.00 N ATOM 144 CA GLU A 10 -7.707 6.488 -3.534 1.00 0.00 C ATOM 145 C GLU A 10 -7.467 5.838 -2.206 1.00 0.00 C ATOM 146 O GLU A 10 -6.671 6.310 -1.400 1.00 0.00 O ATOM 147 CB GLU A 10 -9.044 7.254 -3.436 1.00 0.00 C ATOM 148 CG GLU A 10 -9.421 8.035 -4.707 1.00 0.00 C ATOM 149 CD GLU A 10 -8.315 9.023 -5.058 1.00 0.00 C ATOM 150 OE1 GLU A 10 -8.047 9.935 -4.230 1.00 0.00 O ATOM 151 OE2 GLU A 10 -7.714 8.873 -6.156 1.00 0.00 O ATOM 0 H GLU A 10 -8.741 5.167 -4.715 1.00 0.00 H new ATOM 0 HA GLU A 10 -6.892 7.168 -3.784 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -9.840 6.544 -3.210 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -8.990 7.950 -2.599 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -9.579 7.344 -5.535 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -10.360 8.567 -4.552 1.00 0.00 H new ATOM 158 N ASN A 11 -8.178 4.729 -1.972 1.00 0.00 N ATOM 159 CA ASN A 11 -8.117 3.908 -0.810 1.00 0.00 C ATOM 160 C ASN A 11 -8.572 2.715 -1.559 1.00 0.00 C ATOM 161 O ASN A 11 -9.432 2.890 -2.419 1.00 0.00 O ATOM 162 CB ASN A 11 -9.161 4.273 0.290 1.00 0.00 C ATOM 163 CG ASN A 11 -9.276 3.189 1.374 1.00 0.00 C ATOM 164 OD1 ASN A 11 -8.330 2.443 1.635 1.00 0.00 O ATOM 165 ND2 ASN A 11 -10.465 3.093 2.031 1.00 0.00 N ATOM 0 H ASN A 11 -8.852 4.378 -2.653 1.00 0.00 H new ATOM 0 HA ASN A 11 -7.184 3.904 -0.246 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -8.880 5.218 0.754 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -10.136 4.423 -0.174 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -10.590 2.390 2.760 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -11.231 3.724 1.794 1.00 0.00 H new ATOM 172 N CYS A 12 -7.992 1.546 -1.275 1.00 0.00 N ATOM 173 CA CYS A 12 -8.254 0.241 -1.814 1.00 0.00 C ATOM 174 C CYS A 12 -7.251 -0.467 -0.969 1.00 0.00 C ATOM 175 O CYS A 12 -6.923 0.021 0.110 1.00 0.00 O ATOM 176 CB CYS A 12 -7.999 0.024 -3.335 1.00 0.00 C ATOM 177 SG CYS A 12 -9.323 0.706 -4.387 1.00 0.00 S ATOM 0 H CYS A 12 -7.245 1.505 -0.581 1.00 0.00 H new ATOM 0 HA CYS A 12 -9.301 -0.061 -1.779 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -7.051 0.488 -3.608 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -7.900 -1.043 -3.532 1.00 0.00 H new ATOM 182 N VAL A 13 -6.693 -1.580 -1.453 1.00 0.00 N ATOM 183 CA VAL A 13 -5.497 -2.168 -0.938 1.00 0.00 C ATOM 184 C VAL A 13 -4.851 -2.481 -2.243 1.00 0.00 C ATOM 185 O VAL A 13 -5.423 -2.184 -3.294 1.00 0.00 O ATOM 186 CB VAL A 13 -5.663 -3.433 -0.101 1.00 0.00 C ATOM 187 CG1 VAL A 13 -5.772 -3.005 1.375 1.00 0.00 C ATOM 188 CG2 VAL A 13 -6.863 -4.265 -0.594 1.00 0.00 C ATOM 0 H VAL A 13 -7.089 -2.097 -2.238 1.00 0.00 H new ATOM 0 HA VAL A 13 -4.972 -1.524 -0.232 1.00 0.00 H new ATOM 0 HB VAL A 13 -4.801 -4.093 -0.205 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -5.892 -3.888 2.002 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -4.867 -2.473 1.667 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -6.634 -2.351 1.501 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -6.960 -5.161 0.018 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -7.774 -3.671 -0.516 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -6.705 -4.551 -1.634 1.00 0.00 H new ATOM 198 N TYR A 14 -3.660 -3.104 -2.188 1.00 0.00 N ATOM 199 CA TYR A 14 -3.021 -3.724 -3.316 1.00 0.00 C ATOM 200 C TYR A 14 -3.485 -5.159 -3.251 1.00 0.00 C ATOM 201 O TYR A 14 -4.550 -5.450 -2.713 1.00 0.00 O ATOM 202 CB TYR A 14 -1.464 -3.576 -3.225 1.00 0.00 C ATOM 203 CG TYR A 14 -0.946 -2.827 -4.422 1.00 0.00 C ATOM 204 CD1 TYR A 14 -1.080 -3.371 -5.710 1.00 0.00 C ATOM 205 CD2 TYR A 14 -0.387 -1.550 -4.284 1.00 0.00 C ATOM 206 CE1 TYR A 14 -0.724 -2.629 -6.840 1.00 0.00 C ATOM 207 CE2 TYR A 14 -0.032 -0.797 -5.408 1.00 0.00 C ATOM 208 CZ TYR A 14 -0.213 -1.333 -6.691 1.00 0.00 C ATOM 209 OH TYR A 14 0.084 -0.545 -7.821 1.00 0.00 O ATOM 0 H TYR A 14 -3.119 -3.181 -1.327 1.00 0.00 H new ATOM 0 HA TYR A 14 -3.281 -3.267 -4.270 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -1.194 -3.048 -2.311 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -1.000 -4.561 -3.173 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -1.462 -4.374 -5.829 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -0.228 -1.142 -3.297 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -0.843 -3.054 -7.826 1.00 0.00 H new ATOM 0 HE2 TYR A 14 0.380 0.194 -5.288 1.00 0.00 H new ATOM 0 HH TYR A 14 -0.516 -0.789 -8.557 1.00 0.00 H new ATOM 219 N HIS A 15 -2.689 -6.099 -3.774 1.00 0.00 N ATOM 220 CA HIS A 15 -2.689 -7.448 -3.324 1.00 0.00 C ATOM 221 C HIS A 15 -1.223 -7.627 -3.484 1.00 0.00 C ATOM 222 O HIS A 15 -0.591 -6.821 -4.172 1.00 0.00 O ATOM 223 CB HIS A 15 -3.485 -8.474 -4.158 1.00 0.00 C ATOM 224 CG HIS A 15 -4.964 -8.319 -3.929 1.00 0.00 C ATOM 225 ND1 HIS A 15 -5.768 -7.522 -4.698 1.00 0.00 N ATOM 226 CD2 HIS A 15 -5.722 -8.782 -2.909 1.00 0.00 C ATOM 227 CE1 HIS A 15 -6.979 -7.509 -4.162 1.00 0.00 C ATOM 228 NE2 HIS A 15 -6.982 -8.274 -3.079 1.00 0.00 N ATOM 0 H HIS A 15 -2.028 -5.917 -4.529 1.00 0.00 H new ATOM 0 HA HIS A 15 -3.162 -7.612 -2.356 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -3.261 -8.341 -5.216 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -3.175 -9.484 -3.891 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -5.395 -9.431 -2.110 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -7.828 -6.963 -4.546 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -7.785 -8.453 -2.476 1.00 0.00 H new ATOM 237 N CYS A 16 -0.642 -8.630 -2.834 1.00 0.00 N ATOM 238 CA CYS A 16 0.758 -8.864 -2.851 1.00 0.00 C ATOM 239 C CYS A 16 0.685 -10.289 -2.421 1.00 0.00 C ATOM 240 O CYS A 16 -0.371 -10.901 -2.581 1.00 0.00 O ATOM 241 CB CYS A 16 1.552 -7.975 -1.865 1.00 0.00 C ATOM 242 SG CYS A 16 3.360 -8.171 -1.967 1.00 0.00 S ATOM 0 H CYS A 16 -1.162 -9.306 -2.274 1.00 0.00 H new ATOM 0 HA CYS A 16 1.278 -8.648 -3.785 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.300 -6.931 -2.052 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.230 -8.203 -0.849 1.00 0.00 H new ATOM 247 N PHE A 17 1.761 -10.848 -1.856 1.00 0.00 N ATOM 248 CA PHE A 17 1.993 -12.242 -1.738 1.00 0.00 C ATOM 249 C PHE A 17 2.739 -12.269 -0.439 1.00 0.00 C ATOM 250 O PHE A 17 3.066 -11.170 0.019 1.00 0.00 O ATOM 251 CB PHE A 17 2.939 -12.690 -2.880 1.00 0.00 C ATOM 252 CG PHE A 17 2.324 -12.379 -4.229 1.00 0.00 C ATOM 253 CD1 PHE A 17 1.244 -13.136 -4.717 1.00 0.00 C ATOM 254 CD2 PHE A 17 2.752 -11.266 -4.982 1.00 0.00 C ATOM 255 CE1 PHE A 17 0.667 -12.847 -5.960 1.00 0.00 C ATOM 256 CE2 PHE A 17 2.176 -10.972 -6.222 1.00 0.00 C ATOM 257 CZ PHE A 17 1.145 -11.775 -6.723 1.00 0.00 C ATOM 0 H PHE A 17 2.515 -10.289 -1.457 1.00 0.00 H new ATOM 0 HA PHE A 17 1.107 -12.876 -1.782 1.00 0.00 H new ATOM 0 HB2 PHE A 17 3.899 -12.183 -2.785 1.00 0.00 H new ATOM 0 HB3 PHE A 17 3.134 -13.759 -2.800 1.00 0.00 H new ATOM 0 HD1 PHE A 17 0.854 -13.951 -4.125 1.00 0.00 H new ATOM 0 HD2 PHE A 17 3.536 -10.632 -4.595 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.148 -13.452 -6.330 1.00 0.00 H new ATOM 0 HE2 PHE A 17 2.527 -10.125 -6.793 1.00 0.00 H new ATOM 0 HZ PHE A 17 0.720 -11.569 -7.694 1.00 0.00 H new ATOM 267 N PRO A 18 3.072 -13.376 0.208 1.00 0.00 N ATOM 268 CA PRO A 18 3.966 -13.379 1.360 1.00 0.00 C ATOM 269 C PRO A 18 5.411 -13.129 0.943 1.00 0.00 C ATOM 270 O PRO A 18 6.266 -13.993 1.137 1.00 0.00 O ATOM 271 CB PRO A 18 3.772 -14.779 1.975 1.00 0.00 C ATOM 272 CG PRO A 18 3.274 -15.659 0.821 1.00 0.00 C ATOM 273 CD PRO A 18 2.443 -14.680 -0.014 1.00 0.00 C ATOM 0 HA PRO A 18 3.742 -12.584 2.072 1.00 0.00 H new ATOM 0 HB2 PRO A 18 4.706 -15.161 2.387 1.00 0.00 H new ATOM 0 HB3 PRO A 18 3.050 -14.754 2.791 1.00 0.00 H new ATOM 0 HG2 PRO A 18 4.100 -16.081 0.248 1.00 0.00 H new ATOM 0 HG3 PRO A 18 2.675 -16.496 1.179 1.00 0.00 H new ATOM 0 HD2 PRO A 18 2.455 -14.951 -1.070 1.00 0.00 H new ATOM 0 HD3 PRO A 18 1.400 -14.676 0.302 1.00 0.00 H new ATOM 281 N GLY A 19 5.700 -11.941 0.383 1.00 0.00 N ATOM 282 CA GLY A 19 7.021 -11.518 0.053 1.00 0.00 C ATOM 283 C GLY A 19 6.750 -10.338 -0.807 1.00 0.00 C ATOM 284 O GLY A 19 5.739 -10.310 -1.506 1.00 0.00 O ATOM 0 H GLY A 19 4.985 -11.251 0.152 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.600 -11.256 0.938 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.579 -12.291 -0.476 1.00 0.00 H new ATOM 288 N SER A 20 7.641 -9.323 -0.796 1.00 0.00 N ATOM 289 CA SER A 20 7.501 -8.146 -1.618 1.00 0.00 C ATOM 290 C SER A 20 8.063 -8.442 -2.984 1.00 0.00 C ATOM 291 O SER A 20 9.002 -7.782 -3.415 1.00 0.00 O ATOM 292 CB SER A 20 8.286 -6.919 -1.071 1.00 0.00 C ATOM 293 OG SER A 20 7.923 -6.627 0.273 1.00 0.00 O ATOM 0 H SER A 20 8.474 -9.316 -0.207 1.00 0.00 H new ATOM 0 HA SER A 20 6.439 -7.902 -1.634 1.00 0.00 H new ATOM 0 HB2 SER A 20 9.357 -7.117 -1.125 1.00 0.00 H new ATOM 0 HB3 SER A 20 8.090 -6.050 -1.699 1.00 0.00 H new ATOM 0 HG SER A 20 8.434 -5.853 0.589 1.00 0.00 H new ATOM 299 N SER A 21 7.507 -9.429 -3.714 1.00 0.00 N ATOM 300 CA SER A 21 8.041 -9.882 -4.975 1.00 0.00 C ATOM 301 C SER A 21 7.824 -8.804 -5.997 1.00 0.00 C ATOM 302 O SER A 21 8.765 -8.188 -6.489 1.00 0.00 O ATOM 303 CB SER A 21 7.366 -11.195 -5.433 1.00 0.00 C ATOM 304 OG SER A 21 6.002 -11.226 -5.002 1.00 0.00 O ATOM 0 H SER A 21 6.665 -9.928 -3.425 1.00 0.00 H new ATOM 0 HA SER A 21 9.105 -10.086 -4.860 1.00 0.00 H new ATOM 0 HB2 SER A 21 7.414 -11.277 -6.519 1.00 0.00 H new ATOM 0 HB3 SER A 21 7.904 -12.051 -5.024 1.00 0.00 H new ATOM 0 HG SER A 21 5.584 -12.061 -5.299 1.00 0.00 H new ATOM 310 N GLY A 22 6.547 -8.521 -6.309 1.00 0.00 N ATOM 311 CA GLY A 22 6.206 -7.464 -7.230 1.00 0.00 C ATOM 312 C GLY A 22 6.203 -6.162 -6.502 1.00 0.00 C ATOM 313 O GLY A 22 6.354 -5.097 -7.099 1.00 0.00 O ATOM 0 H GLY A 22 5.744 -9.021 -5.927 1.00 0.00 H new ATOM 0 HA2 GLY A 22 6.923 -7.434 -8.050 1.00 0.00 H new ATOM 0 HA3 GLY A 22 5.226 -7.651 -7.670 1.00 0.00 H new ATOM 317 N CYS A 23 6.035 -6.197 -5.157 1.00 0.00 N ATOM 318 CA CYS A 23 5.899 -4.960 -4.436 1.00 0.00 C ATOM 319 C CYS A 23 7.240 -4.316 -4.213 1.00 0.00 C ATOM 320 O CYS A 23 7.276 -3.149 -3.840 1.00 0.00 O ATOM 321 CB CYS A 23 5.107 -5.025 -3.107 1.00 0.00 C ATOM 322 SG CYS A 23 4.422 -3.386 -2.668 1.00 0.00 S ATOM 0 H CYS A 23 5.995 -7.044 -4.591 1.00 0.00 H new ATOM 0 HA CYS A 23 5.283 -4.345 -5.092 1.00 0.00 H new ATOM 0 HB2 CYS A 23 4.297 -5.749 -3.198 1.00 0.00 H new ATOM 0 HB3 CYS A 23 5.760 -5.376 -2.308 1.00 0.00 H new ATOM 327 N ASP A 24 8.385 -5.001 -4.475 1.00 0.00 N ATOM 328 CA ASP A 24 9.695 -4.383 -4.381 1.00 0.00 C ATOM 329 C ASP A 24 9.748 -3.218 -5.336 1.00 0.00 C ATOM 330 O ASP A 24 10.042 -2.093 -4.940 1.00 0.00 O ATOM 331 CB ASP A 24 10.858 -5.372 -4.674 1.00 0.00 C ATOM 332 CG ASP A 24 12.226 -4.748 -4.366 1.00 0.00 C ATOM 333 OD1 ASP A 24 12.691 -3.897 -5.169 1.00 0.00 O ATOM 334 OD2 ASP A 24 12.822 -5.120 -3.318 1.00 0.00 O ATOM 0 H ASP A 24 8.406 -5.982 -4.752 1.00 0.00 H new ATOM 0 HA ASP A 24 9.833 -4.048 -3.353 1.00 0.00 H new ATOM 0 HB2 ASP A 24 10.727 -6.275 -4.077 1.00 0.00 H new ATOM 0 HB3 ASP A 24 10.823 -5.674 -5.721 1.00 0.00 H new ATOM 339 N THR A 25 9.393 -3.459 -6.614 1.00 0.00 N ATOM 340 CA THR A 25 9.459 -2.437 -7.618 1.00 0.00 C ATOM 341 C THR A 25 8.358 -1.424 -7.403 1.00 0.00 C ATOM 342 O THR A 25 8.620 -0.226 -7.499 1.00 0.00 O ATOM 343 CB THR A 25 9.484 -3.026 -9.015 1.00 0.00 C ATOM 344 OG1 THR A 25 8.406 -3.933 -9.238 1.00 0.00 O ATOM 345 CG2 THR A 25 10.807 -3.819 -9.142 1.00 0.00 C ATOM 0 H THR A 25 9.060 -4.362 -6.952 1.00 0.00 H new ATOM 0 HA THR A 25 10.403 -1.901 -7.520 1.00 0.00 H new ATOM 0 HB THR A 25 9.396 -2.218 -9.741 1.00 0.00 H new ATOM 0 HG1 THR A 25 8.460 -4.287 -10.150 1.00 0.00 H new ATOM 0 HG21 THR A 25 10.871 -4.264 -10.135 1.00 0.00 H new ATOM 0 HG22 THR A 25 11.651 -3.146 -8.991 1.00 0.00 H new ATOM 0 HG23 THR A 25 10.832 -4.607 -8.389 1.00 0.00 H new ATOM 353 N LEU A 26 7.122 -1.869 -7.045 1.00 0.00 N ATOM 354 CA LEU A 26 5.995 -0.983 -6.793 1.00 0.00 C ATOM 355 C LEU A 26 6.257 -0.025 -5.675 1.00 0.00 C ATOM 356 O LEU A 26 5.921 1.158 -5.752 1.00 0.00 O ATOM 357 CB LEU A 26 4.702 -1.719 -6.390 1.00 0.00 C ATOM 358 CG LEU A 26 4.081 -2.550 -7.525 1.00 0.00 C ATOM 359 CD1 LEU A 26 2.924 -3.405 -6.987 1.00 0.00 C ATOM 360 CD2 LEU A 26 3.619 -1.647 -8.685 1.00 0.00 C ATOM 0 H LEU A 26 6.899 -2.857 -6.928 1.00 0.00 H new ATOM 0 HA LEU A 26 5.869 -0.474 -7.748 1.00 0.00 H new ATOM 0 HB2 LEU A 26 4.917 -2.376 -5.547 1.00 0.00 H new ATOM 0 HB3 LEU A 26 3.971 -0.987 -6.046 1.00 0.00 H new ATOM 0 HG LEU A 26 4.845 -3.220 -7.920 1.00 0.00 H new ATOM 0 HD11 LEU A 26 2.493 -3.988 -7.801 1.00 0.00 H new ATOM 0 HD12 LEU A 26 3.297 -4.079 -6.216 1.00 0.00 H new ATOM 0 HD13 LEU A 26 2.159 -2.756 -6.562 1.00 0.00 H new ATOM 0 HD21 LEU A 26 3.184 -2.261 -9.473 1.00 0.00 H new ATOM 0 HD22 LEU A 26 2.872 -0.941 -8.321 1.00 0.00 H new ATOM 0 HD23 LEU A 26 4.473 -1.099 -9.082 1.00 0.00 H new ATOM 372 N CYS A 27 6.860 -0.528 -4.582 1.00 0.00 N ATOM 373 CA CYS A 27 7.150 0.274 -3.427 1.00 0.00 C ATOM 374 C CYS A 27 8.140 1.330 -3.806 1.00 0.00 C ATOM 375 O CYS A 27 7.931 2.497 -3.489 1.00 0.00 O ATOM 376 CB CYS A 27 7.639 -0.553 -2.204 1.00 0.00 C ATOM 377 SG CYS A 27 7.611 0.346 -0.629 1.00 0.00 S ATOM 0 H CYS A 27 7.151 -1.502 -4.496 1.00 0.00 H new ATOM 0 HA CYS A 27 6.219 0.737 -3.100 1.00 0.00 H new ATOM 0 HB2 CYS A 27 7.017 -1.443 -2.111 1.00 0.00 H new ATOM 0 HB3 CYS A 27 8.656 -0.894 -2.395 1.00 0.00 H new ATOM 382 N LYS A 28 9.205 0.985 -4.566 1.00 0.00 N ATOM 383 CA LYS A 28 10.200 1.967 -4.932 1.00 0.00 C ATOM 384 C LYS A 28 9.654 2.975 -5.904 1.00 0.00 C ATOM 385 O LYS A 28 9.878 4.168 -5.718 1.00 0.00 O ATOM 386 CB LYS A 28 11.516 1.355 -5.461 1.00 0.00 C ATOM 387 CG LYS A 28 12.166 0.471 -4.381 1.00 0.00 C ATOM 388 CD LYS A 28 13.610 0.031 -4.670 1.00 0.00 C ATOM 389 CE LYS A 28 14.669 1.128 -4.479 1.00 0.00 C ATOM 390 NZ LYS A 28 14.599 1.697 -3.110 1.00 0.00 N ATOM 0 H LYS A 28 9.379 0.045 -4.923 1.00 0.00 H new ATOM 0 HA LYS A 28 10.452 2.478 -4.003 1.00 0.00 H new ATOM 0 HB2 LYS A 28 11.316 0.763 -6.354 1.00 0.00 H new ATOM 0 HB3 LYS A 28 12.203 2.149 -5.753 1.00 0.00 H new ATOM 0 HG2 LYS A 28 12.152 1.013 -3.435 1.00 0.00 H new ATOM 0 HG3 LYS A 28 11.553 -0.420 -4.247 1.00 0.00 H new ATOM 0 HD2 LYS A 28 13.856 -0.809 -4.020 1.00 0.00 H new ATOM 0 HD3 LYS A 28 13.665 -0.333 -5.696 1.00 0.00 H new ATOM 0 HE2 LYS A 28 15.662 0.715 -4.656 1.00 0.00 H new ATOM 0 HE3 LYS A 28 14.517 1.918 -5.214 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 15.478 2.213 -2.903 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 13.792 2.349 -3.046 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 14.478 0.928 -2.420 1.00 0.00 H new ATOM 404 N GLU A 29 8.888 2.556 -6.943 1.00 0.00 N ATOM 405 CA GLU A 29 8.385 3.500 -7.931 1.00 0.00 C ATOM 406 C GLU A 29 7.331 4.426 -7.373 1.00 0.00 C ATOM 407 O GLU A 29 7.213 5.554 -7.851 1.00 0.00 O ATOM 408 CB GLU A 29 7.853 2.882 -9.254 1.00 0.00 C ATOM 409 CG GLU A 29 6.615 1.978 -9.128 1.00 0.00 C ATOM 410 CD GLU A 29 6.192 1.486 -10.510 1.00 0.00 C ATOM 411 OE1 GLU A 29 5.719 2.337 -11.313 1.00 0.00 O ATOM 412 OE2 GLU A 29 6.336 0.265 -10.782 1.00 0.00 O ATOM 0 H GLU A 29 8.618 1.586 -7.103 1.00 0.00 H new ATOM 0 HA GLU A 29 9.285 4.060 -8.186 1.00 0.00 H new ATOM 0 HB2 GLU A 29 7.616 3.694 -9.941 1.00 0.00 H new ATOM 0 HB3 GLU A 29 8.656 2.303 -9.710 1.00 0.00 H new ATOM 0 HG2 GLU A 29 6.838 1.129 -8.482 1.00 0.00 H new ATOM 0 HG3 GLU A 29 5.798 2.528 -8.662 1.00 0.00 H new ATOM 419 N LYS A 30 6.556 3.988 -6.346 1.00 0.00 N ATOM 420 CA LYS A 30 5.589 4.850 -5.697 1.00 0.00 C ATOM 421 C LYS A 30 6.238 5.625 -4.576 1.00 0.00 C ATOM 422 O LYS A 30 5.617 6.512 -3.996 1.00 0.00 O ATOM 423 CB LYS A 30 4.322 4.128 -5.169 1.00 0.00 C ATOM 424 CG LYS A 30 3.412 3.653 -6.321 1.00 0.00 C ATOM 425 CD LYS A 30 1.949 3.397 -5.909 1.00 0.00 C ATOM 426 CE LYS A 30 0.965 3.378 -7.096 1.00 0.00 C ATOM 427 NZ LYS A 30 1.279 2.300 -8.063 1.00 0.00 N ATOM 0 H LYS A 30 6.598 3.042 -5.966 1.00 0.00 H new ATOM 0 HA LYS A 30 5.243 5.525 -6.480 1.00 0.00 H new ATOM 0 HB2 LYS A 30 4.618 3.272 -4.562 1.00 0.00 H new ATOM 0 HB3 LYS A 30 3.764 4.802 -4.519 1.00 0.00 H new ATOM 0 HG2 LYS A 30 3.428 4.401 -7.114 1.00 0.00 H new ATOM 0 HG3 LYS A 30 3.825 2.736 -6.740 1.00 0.00 H new ATOM 0 HD2 LYS A 30 1.890 2.443 -5.384 1.00 0.00 H new ATOM 0 HD3 LYS A 30 1.639 4.168 -5.204 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -0.050 3.245 -6.723 1.00 0.00 H new ATOM 0 HE3 LYS A 30 0.994 4.341 -7.606 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 1.050 2.620 -9.026 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 2.291 2.068 -8.007 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 0.717 1.455 -7.836 1.00 0.00 H new ATOM 441 N GLY A 31 7.528 5.369 -4.284 1.00 0.00 N ATOM 442 CA GLY A 31 8.326 6.292 -3.514 1.00 0.00 C ATOM 443 C GLY A 31 8.356 5.886 -2.079 1.00 0.00 C ATOM 444 O GLY A 31 8.491 6.726 -1.188 1.00 0.00 O ATOM 0 H GLY A 31 8.023 4.527 -4.578 1.00 0.00 H new ATOM 0 HA2 GLY A 31 9.341 6.323 -3.911 1.00 0.00 H new ATOM 0 HA3 GLY A 31 7.918 7.298 -3.605 1.00 0.00 H new ATOM 448 N GLY A 32 8.237 4.571 -1.819 1.00 0.00 N ATOM 449 CA GLY A 32 8.431 4.010 -0.519 1.00 0.00 C ATOM 450 C GLY A 32 9.785 3.405 -0.561 1.00 0.00 C ATOM 451 O GLY A 32 10.270 2.975 -1.608 1.00 0.00 O ATOM 0 H GLY A 32 8.000 3.881 -2.532 1.00 0.00 H new ATOM 0 HA2 GLY A 32 8.364 4.775 0.255 1.00 0.00 H new ATOM 0 HA3 GLY A 32 7.671 3.262 -0.294 1.00 0.00 H new ATOM 455 N THR A 33 10.461 3.385 0.593 1.00 0.00 N ATOM 456 CA THR A 33 11.855 3.075 0.677 1.00 0.00 C ATOM 457 C THR A 33 12.053 1.586 0.605 1.00 0.00 C ATOM 458 O THR A 33 12.877 1.069 -0.153 1.00 0.00 O ATOM 459 CB THR A 33 12.381 3.658 1.975 1.00 0.00 C ATOM 460 OG1 THR A 33 11.386 3.557 3.002 1.00 0.00 O ATOM 461 CG2 THR A 33 12.667 5.153 1.730 1.00 0.00 C ATOM 0 H THR A 33 10.031 3.589 1.495 1.00 0.00 H new ATOM 0 HA THR A 33 12.407 3.508 -0.157 1.00 0.00 H new ATOM 0 HB THR A 33 13.276 3.119 2.287 1.00 0.00 H new ATOM 0 HG1 THR A 33 11.737 3.935 3.836 1.00 0.00 H new ATOM 0 HG21 THR A 33 13.048 5.605 2.646 1.00 0.00 H new ATOM 0 HG22 THR A 33 13.409 5.257 0.938 1.00 0.00 H new ATOM 0 HG23 THR A 33 11.747 5.656 1.433 1.00 0.00 H new ATOM 469 N SER A 34 11.314 0.837 1.432 1.00 0.00 N ATOM 470 CA SER A 34 11.401 -0.582 1.468 1.00 0.00 C ATOM 471 C SER A 34 10.100 -0.870 2.118 1.00 0.00 C ATOM 472 O SER A 34 9.366 0.068 2.456 1.00 0.00 O ATOM 473 CB SER A 34 12.582 -1.131 2.297 1.00 0.00 C ATOM 474 OG SER A 34 13.797 -0.569 1.811 1.00 0.00 O ATOM 0 H SER A 34 10.640 1.227 2.091 1.00 0.00 H new ATOM 0 HA SER A 34 11.579 -1.041 0.495 1.00 0.00 H new ATOM 0 HB2 SER A 34 12.449 -0.884 3.350 1.00 0.00 H new ATOM 0 HB3 SER A 34 12.617 -2.218 2.227 1.00 0.00 H new ATOM 0 HG SER A 34 13.615 -0.047 1.002 1.00 0.00 H new ATOM 480 N GLY A 35 9.755 -2.160 2.284 1.00 0.00 N ATOM 481 CA GLY A 35 8.435 -2.472 2.693 1.00 0.00 C ATOM 482 C GLY A 35 8.426 -3.949 2.748 1.00 0.00 C ATOM 483 O GLY A 35 9.466 -4.591 2.565 1.00 0.00 O ATOM 0 H GLY A 35 10.373 -2.959 2.139 1.00 0.00 H new ATOM 0 HA2 GLY A 35 8.202 -2.034 3.663 1.00 0.00 H new ATOM 0 HA3 GLY A 35 7.697 -2.093 1.987 1.00 0.00 H new ATOM 487 N HIS A 36 7.231 -4.497 3.001 1.00 0.00 N ATOM 488 CA HIS A 36 6.976 -5.863 3.318 1.00 0.00 C ATOM 489 C HIS A 36 5.642 -5.974 2.669 1.00 0.00 C ATOM 490 O HIS A 36 5.146 -4.982 2.124 1.00 0.00 O ATOM 491 CB HIS A 36 6.797 -6.131 4.833 1.00 0.00 C ATOM 492 CG HIS A 36 7.955 -5.651 5.661 1.00 0.00 C ATOM 493 ND1 HIS A 36 9.141 -6.324 5.751 1.00 0.00 N ATOM 494 CD2 HIS A 36 8.062 -4.546 6.438 1.00 0.00 C ATOM 495 CE1 HIS A 36 9.946 -5.646 6.561 1.00 0.00 C ATOM 496 NE2 HIS A 36 9.312 -4.564 6.994 1.00 0.00 N ATOM 0 H HIS A 36 6.376 -3.941 2.982 1.00 0.00 H new ATOM 0 HA HIS A 36 7.772 -6.542 3.013 1.00 0.00 H new ATOM 0 HB2 HIS A 36 5.886 -5.641 5.177 1.00 0.00 H new ATOM 0 HB3 HIS A 36 6.664 -7.201 4.993 1.00 0.00 H new ATOM 0 HD2 HIS A 36 7.303 -3.793 6.590 1.00 0.00 H new ATOM 0 HE1 HIS A 36 10.954 -5.930 6.825 1.00 0.00 H new ATOM 0 HE2 HIS A 36 9.692 -3.865 7.632 1.00 0.00 H new ATOM 505 N CYS A 37 4.989 -7.138 2.769 1.00 0.00 N ATOM 506 CA CYS A 37 3.639 -7.300 2.341 1.00 0.00 C ATOM 507 C CYS A 37 3.116 -8.094 3.474 1.00 0.00 C ATOM 508 O CYS A 37 3.912 -8.654 4.230 1.00 0.00 O ATOM 509 CB CYS A 37 3.490 -8.095 1.033 1.00 0.00 C ATOM 510 SG CYS A 37 3.995 -7.091 -0.388 1.00 0.00 S ATOM 0 H CYS A 37 5.406 -7.985 3.155 1.00 0.00 H new ATOM 0 HA CYS A 37 3.140 -6.355 2.124 1.00 0.00 H new ATOM 0 HB2 CYS A 37 4.097 -8.999 1.080 1.00 0.00 H new ATOM 0 HB3 CYS A 37 2.454 -8.413 0.911 1.00 0.00 H new ATOM 515 N GLY A 38 1.785 -8.123 3.647 1.00 0.00 N ATOM 516 CA GLY A 38 1.182 -8.756 4.771 1.00 0.00 C ATOM 517 C GLY A 38 -0.240 -8.436 4.509 1.00 0.00 C ATOM 518 O GLY A 38 -0.544 -7.775 3.513 1.00 0.00 O ATOM 0 H GLY A 38 1.120 -7.702 2.998 1.00 0.00 H new ATOM 0 HA2 GLY A 38 1.370 -9.829 4.796 1.00 0.00 H new ATOM 0 HA3 GLY A 38 1.534 -8.348 5.718 1.00 0.00 H new ATOM 522 N PHE A 39 -1.147 -8.902 5.389 1.00 0.00 N ATOM 523 CA PHE A 39 -2.572 -8.807 5.184 1.00 0.00 C ATOM 524 C PHE A 39 -3.026 -7.542 5.855 1.00 0.00 C ATOM 525 O PHE A 39 -2.423 -7.126 6.849 1.00 0.00 O ATOM 526 CB PHE A 39 -3.302 -10.019 5.829 1.00 0.00 C ATOM 527 CG PHE A 39 -4.647 -10.299 5.217 1.00 0.00 C ATOM 528 CD1 PHE A 39 -4.731 -11.113 4.075 1.00 0.00 C ATOM 529 CD2 PHE A 39 -5.833 -9.824 5.803 1.00 0.00 C ATOM 530 CE1 PHE A 39 -5.973 -11.476 3.545 1.00 0.00 C ATOM 531 CE2 PHE A 39 -7.079 -10.187 5.274 1.00 0.00 C ATOM 532 CZ PHE A 39 -7.151 -11.031 4.158 1.00 0.00 C ATOM 0 H PHE A 39 -0.890 -9.356 6.265 1.00 0.00 H new ATOM 0 HA PHE A 39 -2.801 -8.804 4.118 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -2.675 -10.905 5.732 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -3.428 -9.833 6.896 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -3.826 -11.462 3.601 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -5.784 -9.176 6.665 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -6.024 -12.099 2.664 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -7.986 -9.815 5.728 1.00 0.00 H new ATOM 0 HZ PHE A 39 -8.112 -11.337 3.772 1.00 0.00 H new ATOM 542 N LYS A 40 -4.107 -6.914 5.335 1.00 0.00 N ATOM 543 CA LYS A 40 -4.763 -5.810 5.981 1.00 0.00 C ATOM 544 C LYS A 40 -6.147 -6.321 6.239 1.00 0.00 C ATOM 545 O LYS A 40 -6.904 -6.622 5.316 1.00 0.00 O ATOM 546 CB LYS A 40 -4.853 -4.549 5.092 1.00 0.00 C ATOM 547 CG LYS A 40 -5.678 -3.387 5.682 1.00 0.00 C ATOM 548 CD LYS A 40 -4.966 -2.626 6.812 1.00 0.00 C ATOM 549 CE LYS A 40 -5.916 -1.846 7.732 1.00 0.00 C ATOM 550 NZ LYS A 40 -6.600 -2.764 8.673 1.00 0.00 N ATOM 0 H LYS A 40 -4.533 -7.180 4.447 1.00 0.00 H new ATOM 0 HA LYS A 40 -4.214 -5.504 6.871 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -3.843 -4.192 4.893 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -5.287 -4.831 4.132 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -5.922 -2.686 4.884 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -6.621 -3.780 6.061 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -4.396 -3.336 7.412 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -4.249 -1.932 6.374 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -5.356 -1.095 8.290 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -6.655 -1.313 7.133 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -7.133 -2.210 9.373 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -7.255 -3.377 8.146 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -5.893 -3.351 9.161 1.00 0.00 H new ATOM 564 N VAL A 41 -6.519 -6.440 7.525 1.00 0.00 N ATOM 565 CA VAL A 41 -7.768 -7.023 7.924 1.00 0.00 C ATOM 566 C VAL A 41 -8.822 -5.970 7.704 1.00 0.00 C ATOM 567 O VAL A 41 -8.644 -4.828 8.118 1.00 0.00 O ATOM 568 CB VAL A 41 -7.763 -7.482 9.378 1.00 0.00 C ATOM 569 CG1 VAL A 41 -8.831 -8.582 9.551 1.00 0.00 C ATOM 570 CG2 VAL A 41 -6.354 -7.998 9.753 1.00 0.00 C ATOM 0 H VAL A 41 -5.943 -6.126 8.306 1.00 0.00 H new ATOM 0 HA VAL A 41 -7.962 -7.919 7.334 1.00 0.00 H new ATOM 0 HB VAL A 41 -8.003 -6.653 10.044 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -8.840 -8.921 10.587 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -9.811 -8.181 9.292 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -8.598 -9.422 8.896 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -6.351 -8.326 10.793 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -6.090 -8.836 9.108 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -5.627 -7.197 9.624 1.00 0.00 H new ATOM 580 N GLY A 42 -9.913 -6.319 6.990 1.00 0.00 N ATOM 581 CA GLY A 42 -10.941 -5.370 6.641 1.00 0.00 C ATOM 582 C GLY A 42 -10.887 -5.168 5.164 1.00 0.00 C ATOM 583 O GLY A 42 -11.821 -4.644 4.563 1.00 0.00 O ATOM 0 H GLY A 42 -10.087 -7.265 6.651 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -11.921 -5.740 6.941 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -10.783 -4.426 7.162 1.00 0.00 H new ATOM 587 N HIS A 43 -9.770 -5.573 4.533 1.00 0.00 N ATOM 588 CA HIS A 43 -9.594 -5.436 3.115 1.00 0.00 C ATOM 589 C HIS A 43 -9.210 -6.782 2.580 1.00 0.00 C ATOM 590 O HIS A 43 -10.067 -7.534 2.122 1.00 0.00 O ATOM 591 CB HIS A 43 -8.502 -4.408 2.772 1.00 0.00 C ATOM 592 CG HIS A 43 -8.995 -2.990 2.757 1.00 0.00 C ATOM 593 ND1 HIS A 43 -9.303 -2.344 1.588 1.00 0.00 N ATOM 594 CD2 HIS A 43 -9.153 -2.097 3.760 1.00 0.00 C ATOM 595 CE1 HIS A 43 -9.625 -1.092 1.876 1.00 0.00 C ATOM 596 NE2 HIS A 43 -9.552 -0.915 3.187 1.00 0.00 N ATOM 0 H HIS A 43 -8.977 -6.001 5.010 1.00 0.00 H new ATOM 0 HA HIS A 43 -10.521 -5.078 2.667 1.00 0.00 H new ATOM 0 HB2 HIS A 43 -7.693 -4.495 3.497 1.00 0.00 H new ATOM 0 HB3 HIS A 43 -8.082 -4.648 1.795 1.00 0.00 H new ATOM 0 HD2 HIS A 43 -8.995 -2.279 4.813 1.00 0.00 H new ATOM 0 HE1 HIS A 43 -9.903 -0.336 1.157 1.00 0.00 H new ATOM 0 HE2 HIS A 43 -9.757 -0.049 3.685 1.00 0.00 H new ATOM 605 N GLY A 44 -7.911 -7.131 2.605 1.00 0.00 N ATOM 606 CA GLY A 44 -7.431 -8.290 1.926 1.00 0.00 C ATOM 607 C GLY A 44 -5.955 -8.162 2.053 1.00 0.00 C ATOM 608 O GLY A 44 -5.476 -7.376 2.874 1.00 0.00 O ATOM 0 H GLY A 44 -7.191 -6.605 3.100 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -7.798 -9.208 2.385 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -7.747 -8.307 0.883 1.00 0.00 H new ATOM 612 N LEU A 45 -5.201 -8.908 1.208 1.00 0.00 N ATOM 613 CA LEU A 45 -3.751 -8.839 1.117 1.00 0.00 C ATOM 614 C LEU A 45 -3.413 -7.467 0.583 1.00 0.00 C ATOM 615 O LEU A 45 -4.215 -6.889 -0.146 1.00 0.00 O ATOM 616 CB LEU A 45 -3.149 -9.963 0.223 1.00 0.00 C ATOM 617 CG LEU A 45 -2.096 -10.865 0.924 1.00 0.00 C ATOM 618 CD1 LEU A 45 -1.945 -12.218 0.205 1.00 0.00 C ATOM 619 CD2 LEU A 45 -0.718 -10.200 1.086 1.00 0.00 C ATOM 0 H LEU A 45 -5.609 -9.585 0.563 1.00 0.00 H new ATOM 0 HA LEU A 45 -3.311 -8.997 2.102 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -3.961 -10.593 -0.139 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -2.688 -9.504 -0.651 1.00 0.00 H new ATOM 0 HG LEU A 45 -2.486 -11.031 1.928 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -1.201 -12.824 0.722 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -2.902 -12.740 0.207 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -1.625 -12.050 -0.823 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -0.037 -10.891 1.583 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -0.321 -9.942 0.104 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -0.819 -9.295 1.685 1.00 0.00 H new ATOM 631 N ALA A 46 -2.268 -6.879 0.985 1.00 0.00 N ATOM 632 CA ALA A 46 -2.016 -5.482 0.785 1.00 0.00 C ATOM 633 C ALA A 46 -0.522 -5.439 0.746 1.00 0.00 C ATOM 634 O ALA A 46 0.097 -6.505 0.809 1.00 0.00 O ATOM 635 CB ALA A 46 -2.554 -4.648 1.964 1.00 0.00 C ATOM 0 H ALA A 46 -1.511 -7.377 1.453 1.00 0.00 H new ATOM 0 HA ALA A 46 -2.496 -5.073 -0.104 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -2.349 -3.592 1.786 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -3.630 -4.799 2.055 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -2.064 -4.962 2.886 1.00 0.00 H new ATOM 641 N CYS A 47 0.116 -4.244 0.647 1.00 0.00 N ATOM 642 CA CYS A 47 1.566 -4.198 0.700 1.00 0.00 C ATOM 643 C CYS A 47 1.810 -3.170 1.760 1.00 0.00 C ATOM 644 O CYS A 47 0.865 -2.483 2.133 1.00 0.00 O ATOM 645 CB CYS A 47 2.197 -3.854 -0.681 1.00 0.00 C ATOM 646 SG CYS A 47 3.990 -3.523 -0.705 1.00 0.00 S ATOM 0 H CYS A 47 -0.346 -3.342 0.535 1.00 0.00 H new ATOM 0 HA CYS A 47 2.035 -5.153 0.935 1.00 0.00 H new ATOM 0 HB2 CYS A 47 1.995 -4.680 -1.362 1.00 0.00 H new ATOM 0 HB3 CYS A 47 1.684 -2.979 -1.080 1.00 0.00 H new ATOM 651 N TRP A 48 3.049 -3.052 2.293 1.00 0.00 N ATOM 652 CA TRP A 48 3.421 -2.073 3.285 1.00 0.00 C ATOM 653 C TRP A 48 4.592 -1.403 2.657 1.00 0.00 C ATOM 654 O TRP A 48 5.391 -2.057 1.992 1.00 0.00 O ATOM 655 CB TRP A 48 3.812 -2.698 4.666 1.00 0.00 C ATOM 656 CG TRP A 48 4.450 -1.770 5.709 1.00 0.00 C ATOM 657 CD1 TRP A 48 5.760 -1.383 5.812 1.00 0.00 C ATOM 658 CD2 TRP A 48 3.764 -1.169 6.823 1.00 0.00 C ATOM 659 NE1 TRP A 48 5.926 -0.532 6.883 1.00 0.00 N ATOM 660 CE2 TRP A 48 4.715 -0.381 7.515 1.00 0.00 C ATOM 661 CE3 TRP A 48 2.448 -1.248 7.256 1.00 0.00 C ATOM 662 CZ2 TRP A 48 4.351 0.346 8.645 1.00 0.00 C ATOM 663 CZ3 TRP A 48 2.081 -0.510 8.391 1.00 0.00 C ATOM 664 CH2 TRP A 48 3.019 0.279 9.073 1.00 0.00 C ATOM 0 H TRP A 48 3.822 -3.661 2.023 1.00 0.00 H new ATOM 0 HA TRP A 48 2.593 -1.406 3.527 1.00 0.00 H new ATOM 0 HB2 TRP A 48 2.913 -3.131 5.106 1.00 0.00 H new ATOM 0 HB3 TRP A 48 4.503 -3.520 4.480 1.00 0.00 H new ATOM 0 HD1 TRP A 48 6.551 -1.700 5.148 1.00 0.00 H new ATOM 0 HE1 TRP A 48 6.802 -0.088 7.160 1.00 0.00 H new ATOM 0 HE3 TRP A 48 1.727 -1.860 6.734 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 5.075 0.945 9.177 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 1.061 -0.550 8.745 1.00 0.00 H new ATOM 0 HH2 TRP A 48 2.710 0.843 9.941 1.00 0.00 H new ATOM 675 N CYS A 49 4.721 -0.079 2.859 1.00 0.00 N ATOM 676 CA CYS A 49 5.855 0.663 2.398 1.00 0.00 C ATOM 677 C CYS A 49 6.124 1.493 3.602 1.00 0.00 C ATOM 678 O CYS A 49 5.190 1.945 4.263 1.00 0.00 O ATOM 679 CB CYS A 49 5.560 1.577 1.196 1.00 0.00 C ATOM 680 SG CYS A 49 5.626 0.693 -0.380 1.00 0.00 S ATOM 0 H CYS A 49 4.028 0.486 3.350 1.00 0.00 H new ATOM 0 HA CYS A 49 6.664 0.024 2.045 1.00 0.00 H new ATOM 0 HB2 CYS A 49 4.573 2.024 1.317 1.00 0.00 H new ATOM 0 HB3 CYS A 49 6.280 2.395 1.180 1.00 0.00 H new ATOM 685 N ASN A 50 7.413 1.684 3.948 1.00 0.00 N ATOM 686 CA ASN A 50 7.790 2.251 5.225 1.00 0.00 C ATOM 687 C ASN A 50 8.220 3.674 5.018 1.00 0.00 C ATOM 688 O ASN A 50 9.065 4.214 5.735 1.00 0.00 O ATOM 689 CB ASN A 50 8.920 1.437 5.897 1.00 0.00 C ATOM 690 CG ASN A 50 8.790 1.526 7.421 1.00 0.00 C ATOM 691 OD1 ASN A 50 8.198 0.612 8.008 1.00 0.00 O ATOM 692 ND2 ASN A 50 9.310 2.624 8.040 1.00 0.00 N ATOM 0 H ASN A 50 8.202 1.447 3.346 1.00 0.00 H new ATOM 0 HA ASN A 50 6.928 2.217 5.892 1.00 0.00 H new ATOM 0 HB2 ASN A 50 8.869 0.396 5.579 1.00 0.00 H new ATOM 0 HB3 ASN A 50 9.891 1.819 5.583 1.00 0.00 H new ATOM 0 HD21 ASN A 50 9.222 2.729 9.051 1.00 0.00 H new ATOM 0 HD22 ASN A 50 9.787 3.340 7.492 1.00 0.00 H new ATOM 699 N ALA A 51 7.615 4.311 4.014 1.00 0.00 N ATOM 700 CA ALA A 51 7.619 5.702 3.776 1.00 0.00 C ATOM 701 C ALA A 51 6.631 5.622 2.673 1.00 0.00 C ATOM 702 O ALA A 51 6.618 4.619 1.962 1.00 0.00 O ATOM 703 CB ALA A 51 8.921 6.297 3.208 1.00 0.00 C ATOM 0 H ALA A 51 7.078 3.804 3.311 1.00 0.00 H new ATOM 0 HA ALA A 51 7.454 6.315 4.662 1.00 0.00 H new ATOM 0 HB1 ALA A 51 8.800 7.371 3.069 1.00 0.00 H new ATOM 0 HB2 ALA A 51 9.740 6.111 3.903 1.00 0.00 H new ATOM 0 HB3 ALA A 51 9.146 5.830 2.249 1.00 0.00 H new ATOM 709 N LEU A 52 5.789 6.633 2.513 1.00 0.00 N ATOM 710 CA LEU A 52 5.405 7.091 1.217 1.00 0.00 C ATOM 711 C LEU A 52 5.420 8.546 1.543 1.00 0.00 C ATOM 712 O LEU A 52 5.193 8.866 2.712 1.00 0.00 O ATOM 713 CB LEU A 52 3.966 6.777 0.739 1.00 0.00 C ATOM 714 CG LEU A 52 3.736 5.439 -0.001 1.00 0.00 C ATOM 715 CD1 LEU A 52 4.875 5.022 -0.948 1.00 0.00 C ATOM 716 CD2 LEU A 52 3.292 4.315 0.933 1.00 0.00 C ATOM 0 H LEU A 52 5.363 7.147 3.284 1.00 0.00 H new ATOM 0 HA LEU A 52 6.027 6.658 0.434 1.00 0.00 H new ATOM 0 HB2 LEU A 52 3.310 6.797 1.610 1.00 0.00 H new ATOM 0 HB3 LEU A 52 3.646 7.585 0.081 1.00 0.00 H new ATOM 0 HG LEU A 52 2.896 5.638 -0.667 1.00 0.00 H new ATOM 0 HD11 LEU A 52 4.625 4.073 -1.422 1.00 0.00 H new ATOM 0 HD12 LEU A 52 5.009 5.786 -1.714 1.00 0.00 H new ATOM 0 HD13 LEU A 52 5.799 4.912 -0.380 1.00 0.00 H new ATOM 0 HD21 LEU A 52 3.146 3.401 0.358 1.00 0.00 H new ATOM 0 HD22 LEU A 52 4.057 4.149 1.691 1.00 0.00 H new ATOM 0 HD23 LEU A 52 2.356 4.593 1.417 1.00 0.00 H new ATOM 728 N PRO A 53 5.672 9.452 0.618 1.00 0.00 N ATOM 729 CA PRO A 53 5.383 10.851 0.815 1.00 0.00 C ATOM 730 C PRO A 53 3.889 11.096 0.713 1.00 0.00 C ATOM 731 O PRO A 53 3.125 10.194 0.370 1.00 0.00 O ATOM 732 CB PRO A 53 6.145 11.543 -0.325 1.00 0.00 C ATOM 733 CG PRO A 53 6.208 10.504 -1.454 1.00 0.00 C ATOM 734 CD PRO A 53 6.197 9.164 -0.720 1.00 0.00 C ATOM 0 HA PRO A 53 5.682 11.222 1.795 1.00 0.00 H new ATOM 0 HB2 PRO A 53 5.631 12.448 -0.650 1.00 0.00 H new ATOM 0 HB3 PRO A 53 7.144 11.841 -0.007 1.00 0.00 H new ATOM 0 HG2 PRO A 53 5.358 10.596 -2.130 1.00 0.00 H new ATOM 0 HG3 PRO A 53 7.109 10.622 -2.056 1.00 0.00 H new ATOM 0 HD2 PRO A 53 5.571 8.438 -1.239 1.00 0.00 H new ATOM 0 HD3 PRO A 53 7.199 8.739 -0.665 1.00 0.00 H new ATOM 742 N ASP A 54 3.478 12.341 1.002 1.00 0.00 N ATOM 743 CA ASP A 54 2.106 12.786 1.131 1.00 0.00 C ATOM 744 C ASP A 54 1.290 12.721 -0.136 1.00 0.00 C ATOM 745 O ASP A 54 0.073 12.889 -0.098 1.00 0.00 O ATOM 746 CB ASP A 54 2.071 14.278 1.541 1.00 0.00 C ATOM 747 CG ASP A 54 2.689 14.521 2.924 1.00 0.00 C ATOM 748 OD1 ASP A 54 2.764 13.562 3.738 1.00 0.00 O ATOM 749 OD2 ASP A 54 3.098 15.686 3.183 1.00 0.00 O ATOM 0 H ASP A 54 4.143 13.098 1.159 1.00 0.00 H new ATOM 0 HA ASP A 54 1.680 12.105 1.868 1.00 0.00 H new ATOM 0 HB2 ASP A 54 2.607 14.868 0.798 1.00 0.00 H new ATOM 0 HB3 ASP A 54 1.039 14.627 1.541 1.00 0.00 H new ATOM 754 N ASN A 55 1.930 12.499 -1.303 1.00 0.00 N ATOM 755 CA ASN A 55 1.250 12.513 -2.580 1.00 0.00 C ATOM 756 C ASN A 55 0.745 11.137 -2.940 1.00 0.00 C ATOM 757 O ASN A 55 0.151 10.957 -4.004 1.00 0.00 O ATOM 758 CB ASN A 55 2.135 13.045 -3.743 1.00 0.00 C ATOM 759 CG ASN A 55 3.493 12.328 -3.807 1.00 0.00 C ATOM 760 OD1 ASN A 55 4.372 12.657 -3.001 1.00 0.00 O ATOM 761 ND2 ASN A 55 3.653 11.340 -4.729 1.00 0.00 N ATOM 0 H ASN A 55 2.930 12.307 -1.368 1.00 0.00 H new ATOM 0 HA ASN A 55 0.413 13.201 -2.457 1.00 0.00 H new ATOM 0 HB2 ASN A 55 1.610 12.912 -4.689 1.00 0.00 H new ATOM 0 HB3 ASN A 55 2.296 14.116 -3.616 1.00 0.00 H new ATOM 0 HD21 ASN A 55 4.534 10.828 -4.780 1.00 0.00 H new ATOM 0 HD22 ASN A 55 2.892 11.112 -5.369 1.00 0.00 H new ATOM 768 N VAL A 56 0.980 10.128 -2.076 1.00 0.00 N ATOM 769 CA VAL A 56 0.609 8.763 -2.351 1.00 0.00 C ATOM 770 C VAL A 56 -0.505 8.515 -1.390 1.00 0.00 C ATOM 771 O VAL A 56 -0.456 9.001 -0.261 1.00 0.00 O ATOM 772 CB VAL A 56 1.751 7.791 -2.082 1.00 0.00 C ATOM 773 CG1 VAL A 56 1.485 6.414 -2.736 1.00 0.00 C ATOM 774 CG2 VAL A 56 3.052 8.452 -2.588 1.00 0.00 C ATOM 0 H VAL A 56 1.434 10.258 -1.172 1.00 0.00 H new ATOM 0 HA VAL A 56 0.340 8.615 -3.397 1.00 0.00 H new ATOM 0 HB VAL A 56 1.842 7.588 -1.015 1.00 0.00 H new ATOM 0 HG11 VAL A 56 2.318 5.744 -2.525 1.00 0.00 H new ATOM 0 HG12 VAL A 56 0.567 5.990 -2.330 1.00 0.00 H new ATOM 0 HG13 VAL A 56 1.382 6.537 -3.814 1.00 0.00 H new ATOM 0 HG21 VAL A 56 3.893 7.782 -2.411 1.00 0.00 H new ATOM 0 HG22 VAL A 56 2.967 8.653 -3.656 1.00 0.00 H new ATOM 0 HG23 VAL A 56 3.216 9.388 -2.055 1.00 0.00 H new ATOM 784 N GLY A 57 -1.546 7.758 -1.793 1.00 0.00 N ATOM 785 CA GLY A 57 -2.689 7.533 -0.949 1.00 0.00 C ATOM 786 C GLY A 57 -2.658 6.081 -0.654 1.00 0.00 C ATOM 787 O GLY A 57 -2.051 5.307 -1.399 1.00 0.00 O ATOM 0 H GLY A 57 -1.598 7.301 -2.703 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -2.629 8.124 -0.035 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -3.614 7.815 -1.451 1.00 0.00 H new ATOM 791 N ILE A 58 -3.268 5.692 0.483 1.00 0.00 N ATOM 792 CA ILE A 58 -3.021 4.432 1.117 1.00 0.00 C ATOM 793 C ILE A 58 -4.349 3.975 1.678 1.00 0.00 C ATOM 794 O ILE A 58 -5.395 4.373 1.170 1.00 0.00 O ATOM 795 CB ILE A 58 -1.922 4.529 2.169 1.00 0.00 C ATOM 796 CG1 ILE A 58 -2.207 5.601 3.241 1.00 0.00 C ATOM 797 CG2 ILE A 58 -0.564 4.798 1.475 1.00 0.00 C ATOM 798 CD1 ILE A 58 -1.351 5.372 4.486 1.00 0.00 C ATOM 0 H ILE A 58 -3.951 6.269 0.974 1.00 0.00 H new ATOM 0 HA ILE A 58 -2.643 3.696 0.408 1.00 0.00 H new ATOM 0 HB ILE A 58 -1.888 3.575 2.695 1.00 0.00 H new ATOM 0 HG12 ILE A 58 -2.004 6.591 2.833 1.00 0.00 H new ATOM 0 HG13 ILE A 58 -3.263 5.578 3.512 1.00 0.00 H new ATOM 0 HG21 ILE A 58 0.222 4.867 2.227 1.00 0.00 H new ATOM 0 HG22 ILE A 58 -0.338 3.982 0.789 1.00 0.00 H new ATOM 0 HG23 ILE A 58 -0.618 5.734 0.920 1.00 0.00 H new ATOM 0 HD11 ILE A 58 -1.572 6.142 5.226 1.00 0.00 H new ATOM 0 HD12 ILE A 58 -1.574 4.391 4.905 1.00 0.00 H new ATOM 0 HD13 ILE A 58 -0.296 5.420 4.216 1.00 0.00 H new ATOM 810 N ILE A 59 -4.336 3.107 2.725 1.00 0.00 N ATOM 811 CA ILE A 59 -5.530 2.485 3.249 1.00 0.00 C ATOM 812 C ILE A 59 -6.163 3.457 4.209 1.00 0.00 C ATOM 813 O ILE A 59 -5.486 4.297 4.797 1.00 0.00 O ATOM 814 CB ILE A 59 -5.366 1.143 3.983 1.00 0.00 C ATOM 815 CG1 ILE A 59 -4.076 0.371 3.658 1.00 0.00 C ATOM 816 CG2 ILE A 59 -6.589 0.251 3.693 1.00 0.00 C ATOM 817 CD1 ILE A 59 -3.878 -0.032 2.199 1.00 0.00 C ATOM 0 H ILE A 59 -3.483 2.834 3.214 1.00 0.00 H new ATOM 0 HA ILE A 59 -6.129 2.247 2.370 1.00 0.00 H new ATOM 0 HB ILE A 59 -5.292 1.394 5.041 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -3.226 0.982 3.963 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -4.055 -0.532 4.268 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -6.476 -0.701 4.212 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -7.494 0.749 4.042 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -6.663 0.073 2.620 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -2.935 -0.569 2.095 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -4.699 -0.676 1.885 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -3.858 0.861 1.574 1.00 0.00 H new ATOM 829 N VAL A 60 -7.489 3.326 4.382 1.00 0.00 N ATOM 830 CA VAL A 60 -8.313 3.982 5.344 1.00 0.00 C ATOM 831 C VAL A 60 -9.464 3.009 5.285 1.00 0.00 C ATOM 832 O VAL A 60 -9.433 2.105 4.446 1.00 0.00 O ATOM 833 CB VAL A 60 -8.583 5.445 4.962 1.00 0.00 C ATOM 834 CG1 VAL A 60 -10.032 5.789 4.562 1.00 0.00 C ATOM 835 CG2 VAL A 60 -8.041 6.328 6.101 1.00 0.00 C ATOM 0 H VAL A 60 -8.033 2.699 3.789 1.00 0.00 H new ATOM 0 HA VAL A 60 -7.934 4.142 6.353 1.00 0.00 H new ATOM 0 HB VAL A 60 -8.056 5.645 4.029 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -10.099 6.848 4.314 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -10.321 5.194 3.695 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -10.701 5.568 5.393 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -8.216 7.377 5.863 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -8.552 6.077 7.031 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -6.971 6.156 6.217 1.00 0.00 H new ATOM 845 N GLU A 61 -10.492 3.117 6.145 1.00 0.00 N ATOM 846 CA GLU A 61 -11.700 2.371 5.978 1.00 0.00 C ATOM 847 C GLU A 61 -12.606 3.261 6.757 1.00 0.00 C ATOM 848 O GLU A 61 -12.112 4.124 7.485 1.00 0.00 O ATOM 849 CB GLU A 61 -11.636 0.906 6.474 1.00 0.00 C ATOM 850 CG GLU A 61 -12.939 0.092 6.341 1.00 0.00 C ATOM 851 CD GLU A 61 -12.704 -1.378 6.707 1.00 0.00 C ATOM 852 OE1 GLU A 61 -11.540 -1.756 7.005 1.00 0.00 O ATOM 853 OE2 GLU A 61 -13.698 -2.150 6.685 1.00 0.00 O ATOM 0 H GLU A 61 -10.486 3.727 6.963 1.00 0.00 H new ATOM 0 HA GLU A 61 -11.999 2.185 4.946 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -10.850 0.390 5.922 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -11.339 0.911 7.523 1.00 0.00 H new ATOM 0 HG2 GLU A 61 -13.705 0.515 6.991 1.00 0.00 H new ATOM 0 HG3 GLU A 61 -13.314 0.162 5.320 1.00 0.00 H new ATOM 860 N GLY A 62 -13.925 3.166 6.498 1.00 0.00 N ATOM 861 CA GLY A 62 -14.918 4.151 6.869 1.00 0.00 C ATOM 862 C GLY A 62 -15.387 4.644 5.538 1.00 0.00 C ATOM 863 O GLY A 62 -16.574 4.807 5.276 1.00 0.00 O ATOM 0 H GLY A 62 -14.326 2.367 6.007 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -15.729 3.712 7.450 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -14.491 4.952 7.473 1.00 0.00 H new ATOM 867 N GLU A 63 -14.394 4.806 4.637 1.00 0.00 N ATOM 868 CA GLU A 63 -14.535 4.824 3.210 1.00 0.00 C ATOM 869 C GLU A 63 -14.318 3.361 2.836 1.00 0.00 C ATOM 870 O GLU A 63 -14.552 2.473 3.656 1.00 0.00 O ATOM 871 CB GLU A 63 -13.475 5.779 2.590 1.00 0.00 C ATOM 872 CG GLU A 63 -13.720 6.262 1.147 1.00 0.00 C ATOM 873 CD GLU A 63 -14.925 7.201 1.079 1.00 0.00 C ATOM 874 OE1 GLU A 63 -14.744 8.416 1.364 1.00 0.00 O ATOM 875 OE2 GLU A 63 -16.033 6.717 0.732 1.00 0.00 O ATOM 0 H GLU A 63 -13.425 4.933 4.929 1.00 0.00 H new ATOM 0 HA GLU A 63 -15.493 5.195 2.845 1.00 0.00 H new ATOM 0 HB2 GLU A 63 -13.395 6.657 3.231 1.00 0.00 H new ATOM 0 HB3 GLU A 63 -12.509 5.275 2.618 1.00 0.00 H new ATOM 0 HG2 GLU A 63 -12.833 6.776 0.776 1.00 0.00 H new ATOM 0 HG3 GLU A 63 -13.886 5.404 0.496 1.00 0.00 H new ATOM 882 N LYS A 64 -13.848 3.036 1.616 1.00 0.00 N ATOM 883 CA LYS A 64 -13.702 1.688 1.158 1.00 0.00 C ATOM 884 C LYS A 64 -12.904 1.953 -0.078 1.00 0.00 C ATOM 885 O LYS A 64 -12.422 3.078 -0.241 1.00 0.00 O ATOM 886 CB LYS A 64 -15.034 0.943 0.838 1.00 0.00 C ATOM 887 CG LYS A 64 -15.162 -0.404 1.580 1.00 0.00 C ATOM 888 CD LYS A 64 -14.332 -1.567 1.007 1.00 0.00 C ATOM 889 CE LYS A 64 -14.340 -2.807 1.918 1.00 0.00 C ATOM 890 NZ LYS A 64 -13.534 -2.592 3.142 1.00 0.00 N ATOM 0 H LYS A 64 -13.561 3.732 0.928 1.00 0.00 H new ATOM 0 HA LYS A 64 -13.262 1.020 1.899 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -15.875 1.582 1.107 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -15.098 0.768 -0.236 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -14.872 -0.253 2.620 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -16.212 -0.698 1.581 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -14.723 -1.839 0.027 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -13.304 -1.236 0.859 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -15.366 -3.048 2.196 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -13.948 -3.664 1.370 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -13.055 -3.478 3.402 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -12.824 -1.853 2.965 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -14.157 -2.294 3.920 1.00 0.00 H new ATOM 904 N CYS A 65 -12.766 0.931 -0.954 1.00 0.00 N ATOM 905 CA CYS A 65 -11.973 0.960 -2.158 1.00 0.00 C ATOM 906 C CYS A 65 -12.671 1.850 -3.145 1.00 0.00 C ATOM 907 O CYS A 65 -13.852 1.645 -3.417 1.00 0.00 O ATOM 908 CB CYS A 65 -11.747 -0.472 -2.743 1.00 0.00 C ATOM 909 SG CYS A 65 -10.830 -0.660 -4.325 1.00 0.00 S ATOM 0 H CYS A 65 -13.233 0.035 -0.815 1.00 0.00 H new ATOM 0 HA CYS A 65 -10.981 1.351 -1.934 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -11.221 -1.056 -1.988 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -12.727 -0.931 -2.875 1.00 0.00 H new ATOM 914 N HIS A 66 -11.970 2.873 -3.674 1.00 0.00 N ATOM 915 CA HIS A 66 -12.565 3.775 -4.623 1.00 0.00 C ATOM 916 C HIS A 66 -11.409 4.318 -5.391 1.00 0.00 C ATOM 917 O HIS A 66 -10.324 4.479 -4.832 1.00 0.00 O ATOM 918 CB HIS A 66 -13.418 4.932 -4.019 1.00 0.00 C ATOM 919 CG HIS A 66 -12.747 5.924 -3.093 1.00 0.00 C ATOM 920 ND1 HIS A 66 -12.885 7.272 -3.058 1.00 0.00 N flip ATOM 921 CD2 HIS A 66 -11.980 5.576 -2.014 1.00 0.00 C flip ATOM 922 CE1 HIS A 66 -12.191 7.725 -1.967 1.00 0.00 C flip ATOM 923 NE2 HIS A 66 -11.646 6.681 -1.360 1.00 0.00 N flip ATOM 0 H HIS A 66 -10.997 3.077 -3.448 1.00 0.00 H new ATOM 0 HA HIS A 66 -13.293 3.232 -5.226 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -13.848 5.493 -4.849 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -14.248 4.481 -3.475 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -11.695 4.571 -1.741 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -12.103 8.755 -1.656 1.00 0.00 H new ATOM 0 HE2 HIS A 66 -11.063 6.720 -0.524 1.00 0.00 H new ATOM 932 N SER A 67 -11.611 4.590 -6.694 1.00 0.00 N ATOM 933 CA SER A 67 -10.614 5.037 -7.613 1.00 0.00 C ATOM 934 C SER A 67 -11.593 5.601 -8.651 1.00 0.00 C ATOM 935 O SER A 67 -12.804 5.407 -8.450 1.00 0.00 O ATOM 936 CB SER A 67 -9.780 3.905 -8.275 1.00 0.00 C ATOM 937 OG SER A 67 -9.129 3.089 -7.305 1.00 0.00 O ATOM 0 H SER A 67 -12.528 4.491 -7.130 1.00 0.00 H new ATOM 0 HA SER A 67 -9.851 5.680 -7.175 1.00 0.00 H new ATOM 0 HB2 SER A 67 -10.432 3.286 -8.891 1.00 0.00 H new ATOM 0 HB3 SER A 67 -9.035 4.343 -8.939 1.00 0.00 H new ATOM 0 HG SER A 67 -8.539 3.644 -6.753 1.00 0.00 H new HETATM 943 N NH2 A 68 -11.097 6.252 -9.737 1.00 0.00 N TER 946 NH2 A 68