USER MOD reduce.3.24.130724 H: found=0, std=0, add=367, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 370 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 91 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 95 LYS NZ :NH3+ 167:sc= -0.0139 (180deg=-0.261) USER MOD Single : A 96 TYR OH : rot 180:sc= 0 USER MOD Single : A 97 SER OG : rot 180:sc= 0 USER MOD Single : A 98 TYR OH : rot 180:sc= 0 USER MOD Single : A 102 ASN : amide:sc= 0.849 K(o=0.85,f=0.2) USER MOD Single : A 105 THR OG1 : rot -13:sc= 0.735 USER MOD Single : A 106 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 107 THR OG1 : rot 180:sc= 0.00569 USER MOD Single : A 109 THR OG1 : rot 168:sc= 0.97 USER MOD Single : A 111 GLN : amide:sc= 1.34 K(o=1.3,f=-7.1!) USER MOD Single : A 114 THR OG1 : rot 180:sc= 0 USER MOD Single : A 119 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 120 LYS NZ :NH3+ -165:sc= 0.478 (180deg=0.074!) USER MOD Single : A 122 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 125 GLN : amide:sc= -0.432 X(o=-0.43,f=-0.006) USER MOD Single : A 127 LYS NZ :NH3+ 161:sc= 2.33 (180deg=2.05) USER MOD Single : A 128 SER OG : rot 180:sc= 0.351 USER MOD Single : A 135 LYS NZ :NH3+ -179:sc= 0.0266 (180deg=0.00751) USER MOD Single : A 136 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 90 -5.306 -3.865 -0.825 1.00 0.00 N ATOM 2 CA ALA A 90 -5.388 -4.116 0.624 1.00 0.00 C ATOM 3 C ALA A 90 -4.081 -4.732 1.124 1.00 0.00 C ATOM 4 O ALA A 90 -3.125 -4.842 0.361 1.00 0.00 O ATOM 5 CB ALA A 90 -6.572 -5.036 0.936 1.00 0.00 C ATOM 0 HA ALA A 90 -5.544 -3.168 1.139 1.00 0.00 H new ATOM 0 HB1 ALA A 90 -6.621 -5.214 2.010 1.00 0.00 H new ATOM 0 HB2 ALA A 90 -7.497 -4.565 0.603 1.00 0.00 H new ATOM 0 HB3 ALA A 90 -6.442 -5.986 0.417 1.00 0.00 H new ATOM 13 N GLN A 91 -4.052 -5.130 2.406 1.00 0.00 N ATOM 14 CA GLN A 91 -2.875 -5.744 3.016 1.00 0.00 C ATOM 15 C GLN A 91 -1.649 -4.848 2.818 1.00 0.00 C ATOM 16 O GLN A 91 -0.635 -5.291 2.285 1.00 0.00 O ATOM 17 CB GLN A 91 -2.647 -7.140 2.414 1.00 0.00 C ATOM 18 CG GLN A 91 -3.865 -8.032 2.685 1.00 0.00 C ATOM 19 CD GLN A 91 -3.681 -9.410 2.060 1.00 0.00 C ATOM 20 OE1 GLN A 91 -4.331 -9.737 1.072 1.00 0.00 O ATOM 21 NE2 GLN A 91 -2.795 -10.220 2.640 1.00 0.00 N ATOM 0 H GLN A 91 -4.844 -5.033 3.042 1.00 0.00 H new ATOM 0 HA GLN A 91 -3.039 -5.855 4.088 1.00 0.00 H new ATOM 0 HB2 GLN A 91 -2.477 -7.059 1.340 1.00 0.00 H new ATOM 0 HB3 GLN A 91 -1.753 -7.590 2.846 1.00 0.00 H new ATOM 0 HG2 GLN A 91 -4.015 -8.133 3.760 1.00 0.00 H new ATOM 0 HG3 GLN A 91 -4.762 -7.562 2.281 1.00 0.00 H new ATOM 0 HE21 GLN A 91 -2.277 -9.905 3.460 1.00 0.00 H new ATOM 0 HE22 GLN A 91 -2.635 -11.154 2.263 1.00 0.00 H new ATOM 30 N ARG A 92 -1.758 -3.584 3.260 1.00 0.00 N ATOM 31 CA ARG A 92 -0.673 -2.609 3.151 1.00 0.00 C ATOM 32 C ARG A 92 -0.164 -2.533 1.703 1.00 0.00 C ATOM 33 O ARG A 92 0.936 -3.001 1.408 1.00 0.00 O ATOM 34 CB ARG A 92 0.458 -2.992 4.117 1.00 0.00 C ATOM 35 CG ARG A 92 -0.048 -2.930 5.566 1.00 0.00 C ATOM 36 CD ARG A 92 0.157 -4.287 6.248 1.00 0.00 C ATOM 37 NE ARG A 92 -0.427 -4.290 7.597 1.00 0.00 N ATOM 38 CZ ARG A 92 0.124 -3.644 8.642 1.00 0.00 C ATOM 39 NH1 ARG A 92 1.294 -3.009 8.504 1.00 0.00 N ATOM 40 NH2 ARG A 92 -0.500 -3.632 9.825 1.00 0.00 N ATOM 0 H ARG A 92 -2.601 -3.215 3.701 1.00 0.00 H new ATOM 0 HA ARG A 92 -1.045 -1.621 3.423 1.00 0.00 H new ATOM 0 HB2 ARG A 92 0.817 -3.996 3.891 1.00 0.00 H new ATOM 0 HB3 ARG A 92 1.303 -2.315 3.988 1.00 0.00 H new ATOM 0 HG2 ARG A 92 0.486 -2.153 6.114 1.00 0.00 H new ATOM 0 HG3 ARG A 92 -1.104 -2.662 5.580 1.00 0.00 H new ATOM 0 HD2 ARG A 92 -0.301 -5.073 5.648 1.00 0.00 H new ATOM 0 HD3 ARG A 92 1.222 -4.511 6.308 1.00 0.00 H new ATOM 0 HE ARG A 92 -1.293 -4.807 7.749 1.00 0.00 H new ATOM 0 HH11 ARG A 92 1.773 -3.013 7.604 1.00 0.00 H new ATOM 0 HH12 ARG A 92 1.706 -2.521 9.299 1.00 0.00 H new ATOM 0 HH21 ARG A 92 -1.393 -4.112 9.935 1.00 0.00 H new ATOM 0 HH22 ARG A 92 -0.083 -3.143 10.617 1.00 0.00 H new ATOM 54 N PRO A 93 -0.963 -1.938 0.794 1.00 0.00 N ATOM 55 CA PRO A 93 -0.596 -1.806 -0.601 1.00 0.00 C ATOM 56 C PRO A 93 0.614 -0.883 -0.745 1.00 0.00 C ATOM 57 O PRO A 93 0.616 0.225 -0.207 1.00 0.00 O ATOM 58 CB PRO A 93 -1.826 -1.220 -1.302 1.00 0.00 C ATOM 59 CG PRO A 93 -2.821 -0.833 -0.203 1.00 0.00 C ATOM 60 CD PRO A 93 -2.259 -1.372 1.112 1.00 0.00 C ATOM 0 HA PRO A 93 -0.313 -2.763 -1.041 1.00 0.00 H new ATOM 0 HB2 PRO A 93 -1.552 -0.350 -1.899 1.00 0.00 H new ATOM 0 HB3 PRO A 93 -2.266 -1.948 -1.983 1.00 0.00 H new ATOM 0 HG2 PRO A 93 -2.944 0.249 -0.156 1.00 0.00 H new ATOM 0 HG3 PRO A 93 -3.805 -1.257 -0.405 1.00 0.00 H new ATOM 0 HD2 PRO A 93 -2.166 -0.576 1.851 1.00 0.00 H new ATOM 0 HD3 PRO A 93 -2.920 -2.127 1.538 1.00 0.00 H new ATOM 68 N ALA A 94 1.640 -1.338 -1.474 1.00 0.00 N ATOM 69 CA ALA A 94 2.852 -0.556 -1.683 1.00 0.00 C ATOM 70 C ALA A 94 2.641 0.455 -2.810 1.00 0.00 C ATOM 71 O ALA A 94 3.382 0.459 -3.792 1.00 0.00 O ATOM 72 CB ALA A 94 4.011 -1.503 -2.007 1.00 0.00 C ATOM 0 H ALA A 94 1.649 -2.251 -1.929 1.00 0.00 H new ATOM 0 HA ALA A 94 3.092 -0.000 -0.776 1.00 0.00 H new ATOM 0 HB1 ALA A 94 4.921 -0.924 -2.165 1.00 0.00 H new ATOM 0 HB2 ALA A 94 4.160 -2.194 -1.177 1.00 0.00 H new ATOM 0 HB3 ALA A 94 3.779 -2.067 -2.911 1.00 0.00 H new ATOM 78 N LYS A 95 1.626 1.316 -2.660 1.00 0.00 N ATOM 79 CA LYS A 95 1.314 2.340 -3.647 1.00 0.00 C ATOM 80 C LYS A 95 1.814 3.693 -3.147 1.00 0.00 C ATOM 81 O LYS A 95 1.066 4.669 -3.139 1.00 0.00 O ATOM 82 CB LYS A 95 -0.200 2.370 -3.888 1.00 0.00 C ATOM 83 CG LYS A 95 -0.648 1.068 -4.564 1.00 0.00 C ATOM 84 CD LYS A 95 -2.183 1.001 -4.635 1.00 0.00 C ATOM 85 CE LYS A 95 -2.753 2.209 -5.397 1.00 0.00 C ATOM 86 NZ LYS A 95 -2.125 2.362 -6.722 1.00 0.00 N ATOM 0 H LYS A 95 1.004 1.317 -1.852 1.00 0.00 H new ATOM 0 HA LYS A 95 1.810 2.115 -4.591 1.00 0.00 H new ATOM 0 HB2 LYS A 95 -0.725 2.498 -2.941 1.00 0.00 H new ATOM 0 HB3 LYS A 95 -0.460 3.223 -4.514 1.00 0.00 H new ATOM 0 HG2 LYS A 95 -0.228 1.009 -5.568 1.00 0.00 H new ATOM 0 HG3 LYS A 95 -0.266 0.212 -4.008 1.00 0.00 H new ATOM 0 HD2 LYS A 95 -2.488 0.078 -5.129 1.00 0.00 H new ATOM 0 HD3 LYS A 95 -2.596 0.975 -3.627 1.00 0.00 H new ATOM 0 HE2 LYS A 95 -3.830 2.089 -5.516 1.00 0.00 H new ATOM 0 HE3 LYS A 95 -2.596 3.116 -4.813 1.00 0.00 H new ATOM 0 HZ1 LYS A 95 -2.675 3.037 -7.291 1.00 0.00 H new ATOM 0 HZ2 LYS A 95 -1.154 2.716 -6.607 1.00 0.00 H new ATOM 0 HZ3 LYS A 95 -2.102 1.441 -7.204 1.00 0.00 H new ATOM 100 N TYR A 96 3.085 3.746 -2.729 1.00 0.00 N ATOM 101 CA TYR A 96 3.685 4.971 -2.230 1.00 0.00 C ATOM 102 C TYR A 96 5.171 4.982 -2.591 1.00 0.00 C ATOM 103 O TYR A 96 5.889 4.043 -2.248 1.00 0.00 O ATOM 104 CB TYR A 96 3.490 5.046 -0.700 1.00 0.00 C ATOM 105 CG TYR A 96 3.252 6.449 -0.155 1.00 0.00 C ATOM 106 CD1 TYR A 96 3.617 7.585 -0.901 1.00 0.00 C ATOM 107 CD2 TYR A 96 2.655 6.610 1.109 1.00 0.00 C ATOM 108 CE1 TYR A 96 3.371 8.868 -0.400 1.00 0.00 C ATOM 109 CE2 TYR A 96 2.419 7.900 1.617 1.00 0.00 C ATOM 110 CZ TYR A 96 2.774 9.029 0.860 1.00 0.00 C ATOM 111 OH TYR A 96 2.537 10.281 1.344 1.00 0.00 O ATOM 0 H TYR A 96 3.715 2.943 -2.730 1.00 0.00 H new ATOM 0 HA TYR A 96 3.208 5.840 -2.684 1.00 0.00 H new ATOM 0 HB2 TYR A 96 2.644 4.416 -0.424 1.00 0.00 H new ATOM 0 HB3 TYR A 96 4.371 4.627 -0.214 1.00 0.00 H new ATOM 0 HD1 TYR A 96 4.089 7.466 -1.865 1.00 0.00 H new ATOM 0 HD2 TYR A 96 2.378 5.742 1.689 1.00 0.00 H new ATOM 0 HE1 TYR A 96 3.641 9.736 -0.984 1.00 0.00 H new ATOM 0 HE2 TYR A 96 1.965 8.023 2.589 1.00 0.00 H new ATOM 0 HH TYR A 96 2.118 10.216 2.228 1.00 0.00 H new ATOM 121 N SER A 97 5.629 6.036 -3.284 1.00 0.00 N ATOM 122 CA SER A 97 7.026 6.151 -3.690 1.00 0.00 C ATOM 123 C SER A 97 7.844 6.780 -2.562 1.00 0.00 C ATOM 124 O SER A 97 7.318 7.571 -1.776 1.00 0.00 O ATOM 125 CB SER A 97 7.123 6.995 -4.965 1.00 0.00 C ATOM 126 OG SER A 97 8.388 6.809 -5.561 1.00 0.00 O ATOM 0 H SER A 97 5.044 6.820 -3.573 1.00 0.00 H new ATOM 0 HA SER A 97 7.429 5.159 -3.896 1.00 0.00 H new ATOM 0 HB2 SER A 97 6.336 6.710 -5.663 1.00 0.00 H new ATOM 0 HB3 SER A 97 6.973 8.048 -4.728 1.00 0.00 H new ATOM 0 HG SER A 97 8.448 7.348 -6.377 1.00 0.00 H new ATOM 132 N TYR A 98 9.133 6.423 -2.483 1.00 0.00 N ATOM 133 CA TYR A 98 10.027 6.940 -1.452 1.00 0.00 C ATOM 134 C TYR A 98 10.728 8.201 -1.967 1.00 0.00 C ATOM 135 O TYR A 98 10.647 9.251 -1.337 1.00 0.00 O ATOM 136 CB TYR A 98 11.040 5.845 -1.082 1.00 0.00 C ATOM 137 CG TYR A 98 12.054 6.232 -0.015 1.00 0.00 C ATOM 138 CD1 TYR A 98 11.812 7.305 0.873 1.00 0.00 C ATOM 139 CD2 TYR A 98 13.247 5.497 0.093 1.00 0.00 C ATOM 140 CE1 TYR A 98 12.768 7.636 1.851 1.00 0.00 C ATOM 141 CE2 TYR A 98 14.194 5.828 1.074 1.00 0.00 C ATOM 142 CZ TYR A 98 13.959 6.896 1.950 1.00 0.00 C ATOM 143 OH TYR A 98 14.886 7.215 2.898 1.00 0.00 O ATOM 0 H TYR A 98 9.578 5.772 -3.130 1.00 0.00 H new ATOM 0 HA TYR A 98 9.465 7.211 -0.558 1.00 0.00 H new ATOM 0 HB2 TYR A 98 10.492 4.967 -0.738 1.00 0.00 H new ATOM 0 HB3 TYR A 98 11.579 5.552 -1.983 1.00 0.00 H new ATOM 0 HD1 TYR A 98 10.894 7.870 0.801 1.00 0.00 H new ATOM 0 HD2 TYR A 98 13.435 4.675 -0.581 1.00 0.00 H new ATOM 0 HE1 TYR A 98 12.587 8.459 2.526 1.00 0.00 H new ATOM 0 HE2 TYR A 98 15.107 5.257 1.154 1.00 0.00 H new ATOM 0 HH TYR A 98 15.648 6.603 2.829 1.00 0.00 H new ATOM 153 N VAL A 99 11.408 8.083 -3.118 1.00 0.00 N ATOM 154 CA VAL A 99 12.109 9.202 -3.748 1.00 0.00 C ATOM 155 C VAL A 99 13.145 9.803 -2.788 1.00 0.00 C ATOM 156 O VAL A 99 12.905 10.848 -2.181 1.00 0.00 O ATOM 157 CB VAL A 99 11.096 10.268 -4.208 1.00 0.00 C ATOM 158 CG1 VAL A 99 11.807 11.315 -5.074 1.00 0.00 C ATOM 159 CG2 VAL A 99 9.981 9.612 -5.027 1.00 0.00 C ATOM 0 H VAL A 99 11.485 7.207 -3.635 1.00 0.00 H new ATOM 0 HA VAL A 99 12.643 8.834 -4.624 1.00 0.00 H new ATOM 0 HB VAL A 99 10.665 10.748 -3.329 1.00 0.00 H new ATOM 0 HG11 VAL A 99 11.088 12.068 -5.398 1.00 0.00 H new ATOM 0 HG12 VAL A 99 12.596 11.793 -4.493 1.00 0.00 H new ATOM 0 HG13 VAL A 99 12.243 10.830 -5.947 1.00 0.00 H new ATOM 0 HG21 VAL A 99 9.270 10.373 -5.348 1.00 0.00 H new ATOM 0 HG22 VAL A 99 10.411 9.125 -5.902 1.00 0.00 H new ATOM 0 HG23 VAL A 99 9.468 8.871 -4.415 1.00 0.00 H new ATOM 169 N ASP A 100 14.304 9.141 -2.667 1.00 0.00 N ATOM 170 CA ASP A 100 15.396 9.619 -1.825 1.00 0.00 C ATOM 171 C ASP A 100 16.531 10.139 -2.716 1.00 0.00 C ATOM 172 O ASP A 100 16.355 10.274 -3.928 1.00 0.00 O ATOM 173 CB ASP A 100 15.871 8.487 -0.905 1.00 0.00 C ATOM 174 CG ASP A 100 16.345 7.273 -1.695 1.00 0.00 C ATOM 175 OD1 ASP A 100 17.174 7.465 -2.607 1.00 0.00 O ATOM 176 OD2 ASP A 100 15.871 6.168 -1.371 1.00 0.00 O ATOM 0 H ASP A 100 14.505 8.265 -3.149 1.00 0.00 H new ATOM 0 HA ASP A 100 15.055 10.440 -1.194 1.00 0.00 H new ATOM 0 HB2 ASP A 100 16.683 8.849 -0.274 1.00 0.00 H new ATOM 0 HB3 ASP A 100 15.058 8.193 -0.241 1.00 0.00 H new ATOM 181 N GLU A 101 17.691 10.436 -2.113 1.00 0.00 N ATOM 182 CA GLU A 101 18.838 10.954 -2.849 1.00 0.00 C ATOM 183 C GLU A 101 19.764 9.807 -3.285 1.00 0.00 C ATOM 184 O GLU A 101 20.332 9.860 -4.375 1.00 0.00 O ATOM 185 CB GLU A 101 19.595 11.988 -1.993 1.00 0.00 C ATOM 186 CG GLU A 101 19.762 11.499 -0.547 1.00 0.00 C ATOM 187 CD GLU A 101 20.734 12.395 0.213 1.00 0.00 C ATOM 188 OE1 GLU A 101 21.955 12.166 0.062 1.00 0.00 O ATOM 189 OE2 GLU A 101 20.238 13.291 0.932 1.00 0.00 O ATOM 0 H GLU A 101 17.853 10.323 -1.112 1.00 0.00 H new ATOM 0 HA GLU A 101 18.482 11.453 -3.750 1.00 0.00 H new ATOM 0 HB2 GLU A 101 20.575 12.178 -2.431 1.00 0.00 H new ATOM 0 HB3 GLU A 101 19.054 12.934 -1.999 1.00 0.00 H new ATOM 0 HG2 GLU A 101 18.795 11.494 -0.045 1.00 0.00 H new ATOM 0 HG3 GLU A 101 20.127 10.472 -0.544 1.00 0.00 H new ATOM 196 N ASN A 102 19.918 8.779 -2.437 1.00 0.00 N ATOM 197 CA ASN A 102 20.781 7.638 -2.743 1.00 0.00 C ATOM 198 C ASN A 102 20.582 6.543 -1.689 1.00 0.00 C ATOM 199 O ASN A 102 21.546 6.053 -1.106 1.00 0.00 O ATOM 200 CB ASN A 102 22.252 8.093 -2.797 1.00 0.00 C ATOM 201 CG ASN A 102 22.604 8.994 -1.615 1.00 0.00 C ATOM 202 OD1 ASN A 102 22.902 8.510 -0.527 1.00 0.00 O ATOM 203 ND2 ASN A 102 22.566 10.307 -1.834 1.00 0.00 N ATOM 0 H ASN A 102 19.452 8.719 -1.532 1.00 0.00 H new ATOM 0 HA ASN A 102 20.515 7.230 -3.718 1.00 0.00 H new ATOM 0 HB2 ASN A 102 22.904 7.220 -2.797 1.00 0.00 H new ATOM 0 HB3 ASN A 102 22.435 8.627 -3.730 1.00 0.00 H new ATOM 0 HD21 ASN A 102 22.790 10.956 -1.080 1.00 0.00 H new ATOM 0 HD22 ASN A 102 22.313 10.663 -2.756 1.00 0.00 H new ATOM 210 N GLY A 103 19.321 6.167 -1.453 1.00 0.00 N ATOM 211 CA GLY A 103 18.977 5.144 -0.475 1.00 0.00 C ATOM 212 C GLY A 103 18.554 3.861 -1.183 1.00 0.00 C ATOM 213 O GLY A 103 19.363 2.950 -1.352 1.00 0.00 O ATOM 0 H GLY A 103 18.516 6.565 -1.936 1.00 0.00 H new ATOM 0 HA2 GLY A 103 19.832 4.946 0.172 1.00 0.00 H new ATOM 0 HA3 GLY A 103 18.169 5.499 0.165 1.00 0.00 H new ATOM 217 N GLU A 104 17.282 3.795 -1.593 1.00 0.00 N ATOM 218 CA GLU A 104 16.739 2.619 -2.269 1.00 0.00 C ATOM 219 C GLU A 104 15.625 3.013 -3.251 1.00 0.00 C ATOM 220 O GLU A 104 15.281 2.223 -4.129 1.00 0.00 O ATOM 221 CB GLU A 104 16.215 1.625 -1.220 1.00 0.00 C ATOM 222 CG GLU A 104 15.109 2.275 -0.374 1.00 0.00 C ATOM 223 CD GLU A 104 14.573 1.306 0.673 1.00 0.00 C ATOM 224 OE1 GLU A 104 15.408 0.599 1.282 1.00 0.00 O ATOM 225 OE2 GLU A 104 13.336 1.286 0.855 1.00 0.00 O ATOM 0 H GLU A 104 16.608 4.550 -1.465 1.00 0.00 H new ATOM 0 HA GLU A 104 17.532 2.145 -2.847 1.00 0.00 H new ATOM 0 HB2 GLU A 104 15.828 0.734 -1.715 1.00 0.00 H new ATOM 0 HB3 GLU A 104 17.032 1.302 -0.576 1.00 0.00 H new ATOM 0 HG2 GLU A 104 15.500 3.166 0.118 1.00 0.00 H new ATOM 0 HG3 GLU A 104 14.295 2.600 -1.022 1.00 0.00 H new ATOM 232 N THR A 105 15.066 4.228 -3.098 1.00 0.00 N ATOM 233 CA THR A 105 13.984 4.729 -3.944 1.00 0.00 C ATOM 234 C THR A 105 12.866 3.681 -4.031 1.00 0.00 C ATOM 235 O THR A 105 12.523 3.062 -3.024 1.00 0.00 O ATOM 236 CB THR A 105 14.523 5.131 -5.337 1.00 0.00 C ATOM 237 OG1 THR A 105 14.860 3.988 -6.098 1.00 0.00 O ATOM 238 CG2 THR A 105 15.760 6.021 -5.184 1.00 0.00 C ATOM 0 H THR A 105 15.359 4.888 -2.378 1.00 0.00 H new ATOM 0 HA THR A 105 13.560 5.629 -3.499 1.00 0.00 H new ATOM 0 HB THR A 105 13.738 5.679 -5.857 1.00 0.00 H new ATOM 0 HG1 THR A 105 14.876 3.200 -5.515 1.00 0.00 H new ATOM 0 HG21 THR A 105 16.132 6.299 -6.170 1.00 0.00 H new ATOM 0 HG22 THR A 105 15.494 6.921 -4.629 1.00 0.00 H new ATOM 0 HG23 THR A 105 16.535 5.477 -4.644 1.00 0.00 H new ATOM 246 N LYS A 106 12.295 3.488 -5.229 1.00 0.00 N ATOM 247 CA LYS A 106 11.226 2.523 -5.434 1.00 0.00 C ATOM 248 C LYS A 106 10.034 2.862 -4.528 1.00 0.00 C ATOM 249 O LYS A 106 9.900 4.000 -4.072 1.00 0.00 O ATOM 250 CB LYS A 106 11.765 1.106 -5.153 1.00 0.00 C ATOM 251 CG LYS A 106 11.208 0.114 -6.184 1.00 0.00 C ATOM 252 CD LYS A 106 12.027 0.196 -7.477 1.00 0.00 C ATOM 253 CE LYS A 106 11.462 -0.793 -8.500 1.00 0.00 C ATOM 254 NZ LYS A 106 12.230 -0.747 -9.758 1.00 0.00 N ATOM 0 H LYS A 106 12.565 3.996 -6.071 1.00 0.00 H new ATOM 0 HA LYS A 106 10.878 2.562 -6.466 1.00 0.00 H new ATOM 0 HB2 LYS A 106 12.854 1.109 -5.192 1.00 0.00 H new ATOM 0 HB3 LYS A 106 11.482 0.794 -4.148 1.00 0.00 H new ATOM 0 HG2 LYS A 106 11.243 -0.899 -5.784 1.00 0.00 H new ATOM 0 HG3 LYS A 106 10.162 0.339 -6.390 1.00 0.00 H new ATOM 0 HD2 LYS A 106 11.994 1.209 -7.878 1.00 0.00 H new ATOM 0 HD3 LYS A 106 13.073 -0.032 -7.273 1.00 0.00 H new ATOM 0 HE2 LYS A 106 11.490 -1.802 -8.089 1.00 0.00 H new ATOM 0 HE3 LYS A 106 10.416 -0.558 -8.699 1.00 0.00 H new ATOM 0 HZ1 LYS A 106 11.828 -1.426 -10.435 1.00 0.00 H new ATOM 0 HZ2 LYS A 106 12.182 0.211 -10.159 1.00 0.00 H new ATOM 0 HZ3 LYS A 106 13.222 -0.994 -9.568 1.00 0.00 H new ATOM 268 N THR A 107 9.169 1.869 -4.274 1.00 0.00 N ATOM 269 CA THR A 107 8.002 2.055 -3.429 1.00 0.00 C ATOM 270 C THR A 107 8.265 1.467 -2.045 1.00 0.00 C ATOM 271 O THR A 107 9.178 0.661 -1.871 1.00 0.00 O ATOM 272 CB THR A 107 6.786 1.387 -4.082 1.00 0.00 C ATOM 273 OG1 THR A 107 7.119 0.071 -4.472 1.00 0.00 O ATOM 274 CG2 THR A 107 6.356 2.188 -5.312 1.00 0.00 C ATOM 0 H THR A 107 9.266 0.926 -4.650 1.00 0.00 H new ATOM 0 HA THR A 107 7.797 3.120 -3.316 1.00 0.00 H new ATOM 0 HB THR A 107 5.966 1.357 -3.364 1.00 0.00 H new ATOM 0 HG1 THR A 107 6.340 -0.354 -4.887 1.00 0.00 H new ATOM 0 HG21 THR A 107 5.492 1.710 -5.773 1.00 0.00 H new ATOM 0 HG22 THR A 107 6.093 3.202 -5.012 1.00 0.00 H new ATOM 0 HG23 THR A 107 7.177 2.223 -6.029 1.00 0.00 H new ATOM 282 N TRP A 108 7.456 1.879 -1.062 1.00 0.00 N ATOM 283 CA TRP A 108 7.585 1.406 0.310 1.00 0.00 C ATOM 284 C TRP A 108 6.201 1.103 0.877 1.00 0.00 C ATOM 285 O TRP A 108 5.187 1.489 0.294 1.00 0.00 O ATOM 286 CB TRP A 108 8.301 2.468 1.149 1.00 0.00 C ATOM 287 CG TRP A 108 7.641 3.815 1.163 1.00 0.00 C ATOM 288 CD1 TRP A 108 7.685 4.715 0.169 1.00 0.00 C ATOM 289 CD2 TRP A 108 6.836 4.438 2.211 1.00 0.00 C ATOM 290 NE1 TRP A 108 6.982 5.849 0.495 1.00 0.00 N ATOM 291 CE2 TRP A 108 6.431 5.736 1.758 1.00 0.00 C ATOM 292 CE3 TRP A 108 6.403 4.049 3.502 1.00 0.00 C ATOM 293 CZ2 TRP A 108 5.647 6.590 2.536 1.00 0.00 C ATOM 294 CZ3 TRP A 108 5.610 4.910 4.290 1.00 0.00 C ATOM 295 CH2 TRP A 108 5.235 6.177 3.808 1.00 0.00 C ATOM 0 H TRP A 108 6.698 2.547 -1.200 1.00 0.00 H new ATOM 0 HA TRP A 108 8.175 0.490 0.335 1.00 0.00 H new ATOM 0 HB2 TRP A 108 8.379 2.107 2.175 1.00 0.00 H new ATOM 0 HB3 TRP A 108 9.318 2.582 0.773 1.00 0.00 H new ATOM 0 HD1 TRP A 108 8.205 4.567 -0.766 1.00 0.00 H new ATOM 0 HE1 TRP A 108 6.880 6.663 -0.111 1.00 0.00 H new ATOM 0 HE3 TRP A 108 6.683 3.080 3.889 1.00 0.00 H new ATOM 0 HZ2 TRP A 108 5.361 7.561 2.159 1.00 0.00 H new ATOM 0 HZ3 TRP A 108 5.288 4.594 5.271 1.00 0.00 H new ATOM 0 HH2 TRP A 108 4.630 6.830 4.419 1.00 0.00 H new ATOM 306 N THR A 109 6.164 0.404 2.018 1.00 0.00 N ATOM 307 CA THR A 109 4.914 0.030 2.661 1.00 0.00 C ATOM 308 C THR A 109 5.174 -0.307 4.132 1.00 0.00 C ATOM 309 O THR A 109 6.252 -0.020 4.655 1.00 0.00 O ATOM 310 CB THR A 109 4.293 -1.161 1.905 1.00 0.00 C ATOM 311 OG1 THR A 109 2.987 -1.399 2.385 1.00 0.00 O ATOM 312 CG2 THR A 109 5.147 -2.420 2.094 1.00 0.00 C ATOM 0 H THR A 109 6.998 0.087 2.513 1.00 0.00 H new ATOM 0 HA THR A 109 4.208 0.860 2.629 1.00 0.00 H new ATOM 0 HB THR A 109 4.254 -0.919 0.843 1.00 0.00 H new ATOM 0 HG1 THR A 109 2.528 -2.025 1.787 1.00 0.00 H new ATOM 0 HG21 THR A 109 4.694 -3.251 1.554 1.00 0.00 H new ATOM 0 HG22 THR A 109 6.151 -2.240 1.708 1.00 0.00 H new ATOM 0 HG23 THR A 109 5.204 -2.665 3.155 1.00 0.00 H new ATOM 320 N GLY A 110 4.182 -0.913 4.795 1.00 0.00 N ATOM 321 CA GLY A 110 4.293 -1.281 6.195 1.00 0.00 C ATOM 322 C GLY A 110 3.924 -0.090 7.072 1.00 0.00 C ATOM 323 O GLY A 110 3.033 0.682 6.726 1.00 0.00 O ATOM 0 H GLY A 110 3.287 -1.157 4.371 1.00 0.00 H new ATOM 0 HA2 GLY A 110 3.635 -2.122 6.413 1.00 0.00 H new ATOM 0 HA3 GLY A 110 5.310 -1.606 6.416 1.00 0.00 H new ATOM 327 N GLN A 111 4.614 0.060 8.210 1.00 0.00 N ATOM 328 CA GLN A 111 4.364 1.166 9.125 1.00 0.00 C ATOM 329 C GLN A 111 5.567 1.358 10.053 1.00 0.00 C ATOM 330 O GLN A 111 6.026 2.482 10.243 1.00 0.00 O ATOM 331 CB GLN A 111 3.067 0.914 9.921 1.00 0.00 C ATOM 332 CG GLN A 111 3.179 -0.353 10.780 1.00 0.00 C ATOM 333 CD GLN A 111 1.806 -0.795 11.280 1.00 0.00 C ATOM 334 OE1 GLN A 111 1.397 -1.931 11.055 1.00 0.00 O ATOM 335 NE2 GLN A 111 1.095 0.104 11.961 1.00 0.00 N ATOM 0 H GLN A 111 5.351 -0.576 8.514 1.00 0.00 H new ATOM 0 HA GLN A 111 4.230 2.085 8.555 1.00 0.00 H new ATOM 0 HB2 GLN A 111 2.857 1.772 10.560 1.00 0.00 H new ATOM 0 HB3 GLN A 111 2.228 0.816 9.232 1.00 0.00 H new ATOM 0 HG2 GLN A 111 3.633 -1.154 10.196 1.00 0.00 H new ATOM 0 HG3 GLN A 111 3.836 -0.165 11.629 1.00 0.00 H new ATOM 0 HE21 GLN A 111 1.474 1.037 12.124 1.00 0.00 H new ATOM 0 HE22 GLN A 111 0.172 -0.141 12.319 1.00 0.00 H new ATOM 344 N GLY A 112 6.079 0.260 10.626 1.00 0.00 N ATOM 345 CA GLY A 112 7.215 0.319 11.533 1.00 0.00 C ATOM 346 C GLY A 112 8.524 0.306 10.749 1.00 0.00 C ATOM 347 O GLY A 112 9.392 -0.522 11.007 1.00 0.00 O ATOM 0 H GLY A 112 5.716 -0.681 10.471 1.00 0.00 H new ATOM 0 HA2 GLY A 112 7.157 1.222 12.140 1.00 0.00 H new ATOM 0 HA3 GLY A 112 7.186 -0.528 12.218 1.00 0.00 H new ATOM 351 N ARG A 113 8.663 1.233 9.790 1.00 0.00 N ATOM 352 CA ARG A 113 9.869 1.334 8.982 1.00 0.00 C ATOM 353 C ARG A 113 9.938 2.716 8.324 1.00 0.00 C ATOM 354 O ARG A 113 10.426 2.845 7.205 1.00 0.00 O ATOM 355 CB ARG A 113 9.874 0.225 7.917 1.00 0.00 C ATOM 356 CG ARG A 113 11.303 0.010 7.390 1.00 0.00 C ATOM 357 CD ARG A 113 11.311 0.035 5.857 1.00 0.00 C ATOM 358 NE ARG A 113 12.675 -0.171 5.346 1.00 0.00 N ATOM 359 CZ ARG A 113 13.047 0.126 4.086 1.00 0.00 C ATOM 360 NH1 ARG A 113 12.156 0.608 3.211 1.00 0.00 N ATOM 361 NH2 ARG A 113 14.317 -0.063 3.708 1.00 0.00 N ATOM 0 H ARG A 113 7.947 1.922 9.561 1.00 0.00 H new ATOM 0 HA ARG A 113 10.745 1.209 9.618 1.00 0.00 H new ATOM 0 HB2 ARG A 113 9.491 -0.702 8.344 1.00 0.00 H new ATOM 0 HB3 ARG A 113 9.211 0.495 7.095 1.00 0.00 H new ATOM 0 HG2 ARG A 113 11.962 0.787 7.777 1.00 0.00 H new ATOM 0 HG3 ARG A 113 11.691 -0.944 7.748 1.00 0.00 H new ATOM 0 HD2 ARG A 113 10.651 -0.742 5.471 1.00 0.00 H new ATOM 0 HD3 ARG A 113 10.923 0.989 5.501 1.00 0.00 H new ATOM 0 HE ARG A 113 13.375 -0.559 5.978 1.00 0.00 H new ATOM 0 HH11 ARG A 113 11.188 0.753 3.497 1.00 0.00 H new ATOM 0 HH12 ARG A 113 12.445 0.831 2.259 1.00 0.00 H new ATOM 0 HH21 ARG A 113 14.998 -0.430 4.373 1.00 0.00 H new ATOM 0 HH22 ARG A 113 14.604 0.160 2.755 1.00 0.00 H new ATOM 375 N THR A 114 9.450 3.750 9.022 1.00 0.00 N ATOM 376 CA THR A 114 9.463 5.108 8.502 1.00 0.00 C ATOM 377 C THR A 114 10.917 5.558 8.294 1.00 0.00 C ATOM 378 O THR A 114 11.672 5.634 9.262 1.00 0.00 O ATOM 379 CB THR A 114 8.742 6.032 9.494 1.00 0.00 C ATOM 380 OG1 THR A 114 7.538 5.422 9.913 1.00 0.00 O ATOM 381 CG2 THR A 114 8.425 7.373 8.826 1.00 0.00 C ATOM 0 H THR A 114 9.041 3.662 9.952 1.00 0.00 H new ATOM 0 HA THR A 114 8.946 5.151 7.543 1.00 0.00 H new ATOM 0 HB THR A 114 9.388 6.205 10.355 1.00 0.00 H new ATOM 0 HG1 THR A 114 7.077 6.010 10.548 1.00 0.00 H new ATOM 0 HG21 THR A 114 7.914 8.022 9.537 1.00 0.00 H new ATOM 0 HG22 THR A 114 9.352 7.847 8.504 1.00 0.00 H new ATOM 0 HG23 THR A 114 7.783 7.206 7.961 1.00 0.00 H new ATOM 389 N PRO A 115 11.327 5.855 7.038 1.00 0.00 N ATOM 390 CA PRO A 115 12.684 6.278 6.743 1.00 0.00 C ATOM 391 C PRO A 115 13.032 7.581 7.470 1.00 0.00 C ATOM 392 O PRO A 115 14.204 7.845 7.717 1.00 0.00 O ATOM 393 CB PRO A 115 12.751 6.457 5.225 1.00 0.00 C ATOM 394 CG PRO A 115 11.377 6.078 4.666 1.00 0.00 C ATOM 395 CD PRO A 115 10.476 5.782 5.866 1.00 0.00 C ATOM 0 HA PRO A 115 13.409 5.540 7.086 1.00 0.00 H new ATOM 0 HB2 PRO A 115 13.000 7.487 4.969 1.00 0.00 H new ATOM 0 HB3 PRO A 115 13.529 5.825 4.797 1.00 0.00 H new ATOM 0 HG2 PRO A 115 10.967 6.890 4.066 1.00 0.00 H new ATOM 0 HG3 PRO A 115 11.452 5.207 4.015 1.00 0.00 H new ATOM 0 HD2 PRO A 115 9.663 6.505 5.930 1.00 0.00 H new ATOM 0 HD3 PRO A 115 10.020 4.796 5.777 1.00 0.00 H new ATOM 403 N ALA A 116 12.006 8.392 7.801 1.00 0.00 N ATOM 404 CA ALA A 116 12.176 9.669 8.503 1.00 0.00 C ATOM 405 C ALA A 116 12.639 10.756 7.529 1.00 0.00 C ATOM 406 O ALA A 116 12.154 11.885 7.591 1.00 0.00 O ATOM 407 CB ALA A 116 13.160 9.523 9.671 1.00 0.00 C ATOM 0 H ALA A 116 11.033 8.173 7.585 1.00 0.00 H new ATOM 0 HA ALA A 116 11.212 9.967 8.915 1.00 0.00 H new ATOM 0 HB1 ALA A 116 13.270 10.483 10.176 1.00 0.00 H new ATOM 0 HB2 ALA A 116 12.781 8.783 10.376 1.00 0.00 H new ATOM 0 HB3 ALA A 116 14.129 9.200 9.292 1.00 0.00 H new ATOM 413 N VAL A 117 13.571 10.409 6.627 1.00 0.00 N ATOM 414 CA VAL A 117 14.085 11.339 5.628 1.00 0.00 C ATOM 415 C VAL A 117 12.929 11.998 4.868 1.00 0.00 C ATOM 416 O VAL A 117 13.059 13.132 4.421 1.00 0.00 O ATOM 417 CB VAL A 117 15.012 10.582 4.662 1.00 0.00 C ATOM 418 CG1 VAL A 117 15.509 11.528 3.562 1.00 0.00 C ATOM 419 CG2 VAL A 117 16.217 10.024 5.425 1.00 0.00 C ATOM 0 H VAL A 117 13.984 9.478 6.576 1.00 0.00 H new ATOM 0 HA VAL A 117 14.653 12.127 6.123 1.00 0.00 H new ATOM 0 HB VAL A 117 14.453 9.762 4.212 1.00 0.00 H new ATOM 0 HG11 VAL A 117 16.165 10.983 2.883 1.00 0.00 H new ATOM 0 HG12 VAL A 117 14.657 11.920 3.007 1.00 0.00 H new ATOM 0 HG13 VAL A 117 16.059 12.354 4.013 1.00 0.00 H new ATOM 0 HG21 VAL A 117 16.869 9.489 4.734 1.00 0.00 H new ATOM 0 HG22 VAL A 117 16.769 10.844 5.884 1.00 0.00 H new ATOM 0 HG23 VAL A 117 15.872 9.341 6.201 1.00 0.00 H new ATOM 429 N ILE A 118 11.799 11.279 4.732 1.00 0.00 N ATOM 430 CA ILE A 118 10.617 11.787 4.041 1.00 0.00 C ATOM 431 C ILE A 118 10.291 13.211 4.503 1.00 0.00 C ATOM 432 O ILE A 118 9.899 14.040 3.691 1.00 0.00 O ATOM 433 CB ILE A 118 9.428 10.843 4.306 1.00 0.00 C ATOM 434 CG1 ILE A 118 9.619 9.547 3.499 1.00 0.00 C ATOM 435 CG2 ILE A 118 8.116 11.530 3.891 1.00 0.00 C ATOM 436 CD1 ILE A 118 8.555 8.513 3.884 1.00 0.00 C ATOM 0 H ILE A 118 11.688 10.334 5.099 1.00 0.00 H new ATOM 0 HA ILE A 118 10.815 11.822 2.970 1.00 0.00 H new ATOM 0 HB ILE A 118 9.381 10.604 5.369 1.00 0.00 H new ATOM 0 HG12 ILE A 118 9.555 9.763 2.433 1.00 0.00 H new ATOM 0 HG13 ILE A 118 10.613 9.140 3.683 1.00 0.00 H new ATOM 0 HG21 ILE A 118 7.278 10.859 4.080 1.00 0.00 H new ATOM 0 HG22 ILE A 118 7.986 12.445 4.469 1.00 0.00 H new ATOM 0 HG23 ILE A 118 8.153 11.774 2.829 1.00 0.00 H new ATOM 0 HD11 ILE A 118 8.705 7.603 3.303 1.00 0.00 H new ATOM 0 HD12 ILE A 118 8.638 8.284 4.946 1.00 0.00 H new ATOM 0 HD13 ILE A 118 7.564 8.916 3.676 1.00 0.00 H new ATOM 448 N LYS A 119 10.453 13.488 5.807 1.00 0.00 N ATOM 449 CA LYS A 119 10.160 14.807 6.362 1.00 0.00 C ATOM 450 C LYS A 119 10.866 15.897 5.556 1.00 0.00 C ATOM 451 O LYS A 119 10.232 16.855 5.120 1.00 0.00 O ATOM 452 CB LYS A 119 10.601 14.855 7.831 1.00 0.00 C ATOM 453 CG LYS A 119 9.681 13.974 8.692 1.00 0.00 C ATOM 454 CD LYS A 119 8.396 14.734 9.050 1.00 0.00 C ATOM 455 CE LYS A 119 8.648 15.654 10.250 1.00 0.00 C ATOM 456 NZ LYS A 119 7.444 16.438 10.576 1.00 0.00 N ATOM 0 H LYS A 119 10.786 12.810 6.493 1.00 0.00 H new ATOM 0 HA LYS A 119 9.086 14.986 6.305 1.00 0.00 H new ATOM 0 HB2 LYS A 119 11.632 14.512 7.920 1.00 0.00 H new ATOM 0 HB3 LYS A 119 10.575 15.883 8.193 1.00 0.00 H new ATOM 0 HG2 LYS A 119 9.432 13.060 8.152 1.00 0.00 H new ATOM 0 HG3 LYS A 119 10.200 13.675 9.603 1.00 0.00 H new ATOM 0 HD2 LYS A 119 8.061 15.321 8.195 1.00 0.00 H new ATOM 0 HD3 LYS A 119 7.599 14.028 9.284 1.00 0.00 H new ATOM 0 HE2 LYS A 119 8.943 15.058 11.114 1.00 0.00 H new ATOM 0 HE3 LYS A 119 9.476 16.327 10.029 1.00 0.00 H new ATOM 0 HZ1 LYS A 119 7.640 17.053 11.392 1.00 0.00 H new ATOM 0 HZ2 LYS A 119 7.178 17.023 9.758 1.00 0.00 H new ATOM 0 HZ3 LYS A 119 6.662 15.793 10.809 1.00 0.00 H new ATOM 470 N LYS A 120 12.180 15.748 5.354 1.00 0.00 N ATOM 471 CA LYS A 120 12.954 16.710 4.586 1.00 0.00 C ATOM 472 C LYS A 120 12.630 16.549 3.105 1.00 0.00 C ATOM 473 O LYS A 120 12.438 17.534 2.396 1.00 0.00 O ATOM 474 CB LYS A 120 14.447 16.488 4.848 1.00 0.00 C ATOM 475 CG LYS A 120 15.269 17.537 4.093 1.00 0.00 C ATOM 476 CD LYS A 120 16.757 17.358 4.410 1.00 0.00 C ATOM 477 CE LYS A 120 17.600 18.169 3.420 1.00 0.00 C ATOM 478 NZ LYS A 120 17.287 19.607 3.498 1.00 0.00 N ATOM 0 H LYS A 120 12.725 14.965 5.716 1.00 0.00 H new ATOM 0 HA LYS A 120 12.698 17.725 4.889 1.00 0.00 H new ATOM 0 HB2 LYS A 120 14.651 16.553 5.917 1.00 0.00 H new ATOM 0 HB3 LYS A 120 14.737 15.487 4.528 1.00 0.00 H new ATOM 0 HG2 LYS A 120 15.102 17.440 3.020 1.00 0.00 H new ATOM 0 HG3 LYS A 120 14.945 18.539 4.376 1.00 0.00 H new ATOM 0 HD2 LYS A 120 16.963 17.684 5.429 1.00 0.00 H new ATOM 0 HD3 LYS A 120 17.026 16.303 4.352 1.00 0.00 H new ATOM 0 HE2 LYS A 120 18.658 18.014 3.629 1.00 0.00 H new ATOM 0 HE3 LYS A 120 17.419 17.810 2.407 1.00 0.00 H new ATOM 0 HZ1 LYS A 120 17.672 20.092 2.663 1.00 0.00 H new ATOM 0 HZ2 LYS A 120 16.256 19.737 3.529 1.00 0.00 H new ATOM 0 HZ3 LYS A 120 17.712 20.009 4.358 1.00 0.00 H new ATOM 492 N ALA A 121 12.572 15.297 2.642 1.00 0.00 N ATOM 493 CA ALA A 121 12.279 14.995 1.254 1.00 0.00 C ATOM 494 C ALA A 121 10.769 15.042 1.010 1.00 0.00 C ATOM 495 O ALA A 121 10.207 14.111 0.442 1.00 0.00 O ATOM 496 CB ALA A 121 12.846 13.614 0.912 1.00 0.00 C ATOM 0 H ALA A 121 12.727 14.473 3.223 1.00 0.00 H new ATOM 0 HA ALA A 121 12.745 15.740 0.609 1.00 0.00 H new ATOM 0 HB1 ALA A 121 12.630 13.380 -0.130 1.00 0.00 H new ATOM 0 HB2 ALA A 121 13.925 13.615 1.067 1.00 0.00 H new ATOM 0 HB3 ALA A 121 12.388 12.863 1.555 1.00 0.00 H new ATOM 502 N MET A 122 10.122 16.136 1.438 1.00 0.00 N ATOM 503 CA MET A 122 8.692 16.329 1.242 1.00 0.00 C ATOM 504 C MET A 122 8.478 17.483 0.269 1.00 0.00 C ATOM 505 O MET A 122 7.892 17.301 -0.795 1.00 0.00 O ATOM 506 CB MET A 122 8.027 16.620 2.594 1.00 0.00 C ATOM 507 CG MET A 122 6.518 16.797 2.408 1.00 0.00 C ATOM 508 SD MET A 122 5.611 16.997 3.962 1.00 0.00 S ATOM 509 CE MET A 122 3.938 17.174 3.295 1.00 0.00 C ATOM 0 H MET A 122 10.580 16.905 1.927 1.00 0.00 H new ATOM 0 HA MET A 122 8.241 15.429 0.825 1.00 0.00 H new ATOM 0 HB2 MET A 122 8.223 15.803 3.288 1.00 0.00 H new ATOM 0 HB3 MET A 122 8.456 17.521 3.033 1.00 0.00 H new ATOM 0 HG2 MET A 122 6.338 17.668 1.778 1.00 0.00 H new ATOM 0 HG3 MET A 122 6.123 15.932 1.876 1.00 0.00 H new ATOM 0 HE1 MET A 122 3.232 17.308 4.114 1.00 0.00 H new ATOM 0 HE2 MET A 122 3.899 18.041 2.636 1.00 0.00 H new ATOM 0 HE3 MET A 122 3.674 16.279 2.732 1.00 0.00 H new ATOM 519 N ASP A 123 8.961 18.673 0.646 1.00 0.00 N ATOM 520 CA ASP A 123 8.828 19.869 -0.170 1.00 0.00 C ATOM 521 C ASP A 123 10.049 20.031 -1.078 1.00 0.00 C ATOM 522 O ASP A 123 9.927 20.555 -2.182 1.00 0.00 O ATOM 523 CB ASP A 123 8.672 21.087 0.747 1.00 0.00 C ATOM 524 CG ASP A 123 9.907 21.290 1.619 1.00 0.00 C ATOM 525 OD1 ASP A 123 10.242 20.338 2.361 1.00 0.00 O ATOM 526 OD2 ASP A 123 10.493 22.388 1.527 1.00 0.00 O ATOM 0 H ASP A 123 9.453 18.826 1.526 1.00 0.00 H new ATOM 0 HA ASP A 123 7.946 19.782 -0.804 1.00 0.00 H new ATOM 0 HB2 ASP A 123 8.500 21.979 0.144 1.00 0.00 H new ATOM 0 HB3 ASP A 123 7.795 20.957 1.381 1.00 0.00 H new ATOM 531 N GLU A 124 11.227 19.585 -0.608 1.00 0.00 N ATOM 532 CA GLU A 124 12.463 19.697 -1.375 1.00 0.00 C ATOM 533 C GLU A 124 12.442 18.719 -2.560 1.00 0.00 C ATOM 534 O GLU A 124 11.691 18.915 -3.514 1.00 0.00 O ATOM 535 CB GLU A 124 13.662 19.430 -0.450 1.00 0.00 C ATOM 536 CG GLU A 124 13.763 20.539 0.603 1.00 0.00 C ATOM 537 CD GLU A 124 14.975 20.325 1.503 1.00 0.00 C ATOM 538 OE1 GLU A 124 16.062 20.053 0.948 1.00 0.00 O ATOM 539 OE2 GLU A 124 14.800 20.434 2.735 1.00 0.00 O ATOM 0 H GLU A 124 11.341 19.143 0.304 1.00 0.00 H new ATOM 0 HA GLU A 124 12.555 20.705 -1.780 1.00 0.00 H new ATOM 0 HB2 GLU A 124 13.548 18.462 0.038 1.00 0.00 H new ATOM 0 HB3 GLU A 124 14.581 19.386 -1.034 1.00 0.00 H new ATOM 0 HG2 GLU A 124 13.837 21.508 0.110 1.00 0.00 H new ATOM 0 HG3 GLU A 124 12.855 20.557 1.206 1.00 0.00 H new ATOM 546 N GLN A 125 13.271 17.665 -2.505 1.00 0.00 N ATOM 547 CA GLN A 125 13.343 16.684 -3.582 1.00 0.00 C ATOM 548 C GLN A 125 12.009 15.945 -3.723 1.00 0.00 C ATOM 549 O GLN A 125 11.714 15.407 -4.790 1.00 0.00 O ATOM 550 CB GLN A 125 14.496 15.706 -3.313 1.00 0.00 C ATOM 551 CG GLN A 125 14.194 14.846 -2.083 1.00 0.00 C ATOM 552 CD GLN A 125 15.447 14.117 -1.611 1.00 0.00 C ATOM 553 OE1 GLN A 125 15.956 14.391 -0.529 1.00 0.00 O ATOM 554 NE2 GLN A 125 15.942 13.187 -2.425 1.00 0.00 N ATOM 0 H GLN A 125 13.898 17.476 -1.723 1.00 0.00 H new ATOM 0 HA GLN A 125 13.537 17.196 -4.524 1.00 0.00 H new ATOM 0 HB2 GLN A 125 14.649 15.067 -4.182 1.00 0.00 H new ATOM 0 HB3 GLN A 125 15.422 16.260 -3.158 1.00 0.00 H new ATOM 0 HG2 GLN A 125 13.809 15.475 -1.280 1.00 0.00 H new ATOM 0 HG3 GLN A 125 13.415 14.122 -2.322 1.00 0.00 H new ATOM 0 HE21 GLN A 125 15.485 12.993 -3.316 1.00 0.00 H new ATOM 0 HE22 GLN A 125 16.779 12.668 -2.158 1.00 0.00 H new ATOM 563 N GLY A 126 11.204 15.925 -2.652 1.00 0.00 N ATOM 564 CA GLY A 126 9.906 15.271 -2.670 1.00 0.00 C ATOM 565 C GLY A 126 8.912 16.073 -3.510 1.00 0.00 C ATOM 566 O GLY A 126 7.981 15.497 -4.066 1.00 0.00 O ATOM 0 H GLY A 126 11.439 16.360 -1.760 1.00 0.00 H new ATOM 0 HA2 GLY A 126 10.005 14.265 -3.077 1.00 0.00 H new ATOM 0 HA3 GLY A 126 9.530 15.168 -1.652 1.00 0.00 H new ATOM 570 N LYS A 127 9.124 17.405 -3.594 1.00 0.00 N ATOM 571 CA LYS A 127 8.264 18.317 -4.355 1.00 0.00 C ATOM 572 C LYS A 127 6.909 18.464 -3.659 1.00 0.00 C ATOM 573 O LYS A 127 6.610 19.517 -3.100 1.00 0.00 O ATOM 574 CB LYS A 127 8.098 17.831 -5.811 1.00 0.00 C ATOM 575 CG LYS A 127 9.472 17.575 -6.444 1.00 0.00 C ATOM 576 CD LYS A 127 9.295 16.851 -7.782 1.00 0.00 C ATOM 577 CE LYS A 127 10.655 16.371 -8.302 1.00 0.00 C ATOM 578 NZ LYS A 127 11.172 15.247 -7.497 1.00 0.00 N ATOM 0 H LYS A 127 9.903 17.873 -3.131 1.00 0.00 H new ATOM 0 HA LYS A 127 8.738 19.298 -4.391 1.00 0.00 H new ATOM 0 HB2 LYS A 127 7.504 16.917 -5.832 1.00 0.00 H new ATOM 0 HB3 LYS A 127 7.555 18.577 -6.392 1.00 0.00 H new ATOM 0 HG2 LYS A 127 9.995 18.519 -6.596 1.00 0.00 H new ATOM 0 HG3 LYS A 127 10.087 16.975 -5.773 1.00 0.00 H new ATOM 0 HD2 LYS A 127 8.623 16.002 -7.659 1.00 0.00 H new ATOM 0 HD3 LYS A 127 8.834 17.520 -8.509 1.00 0.00 H new ATOM 0 HE2 LYS A 127 10.560 16.062 -9.343 1.00 0.00 H new ATOM 0 HE3 LYS A 127 11.367 17.196 -8.278 1.00 0.00 H new ATOM 0 HZ1 LYS A 127 11.903 14.741 -8.037 1.00 0.00 H new ATOM 0 HZ2 LYS A 127 11.584 15.612 -6.615 1.00 0.00 H new ATOM 0 HZ3 LYS A 127 10.394 14.595 -7.271 1.00 0.00 H new ATOM 592 N SER A 128 6.094 17.405 -3.694 1.00 0.00 N ATOM 593 CA SER A 128 4.782 17.399 -3.070 1.00 0.00 C ATOM 594 C SER A 128 4.200 15.991 -3.158 1.00 0.00 C ATOM 595 O SER A 128 4.467 15.155 -2.296 1.00 0.00 O ATOM 596 CB SER A 128 3.865 18.419 -3.766 1.00 0.00 C ATOM 597 OG SER A 128 3.961 18.276 -5.170 1.00 0.00 O ATOM 0 H SER A 128 6.333 16.529 -4.159 1.00 0.00 H new ATOM 0 HA SER A 128 4.865 17.684 -2.021 1.00 0.00 H new ATOM 0 HB2 SER A 128 2.833 18.270 -3.447 1.00 0.00 H new ATOM 0 HB3 SER A 128 4.146 19.431 -3.475 1.00 0.00 H new ATOM 0 HG SER A 128 3.373 18.928 -5.606 1.00 0.00 H new ATOM 603 N LEU A 129 3.413 15.735 -4.210 1.00 0.00 N ATOM 604 CA LEU A 129 2.815 14.439 -4.450 1.00 0.00 C ATOM 605 C LEU A 129 3.219 13.995 -5.854 1.00 0.00 C ATOM 606 O LEU A 129 4.275 14.396 -6.335 1.00 0.00 O ATOM 607 CB LEU A 129 1.282 14.523 -4.315 1.00 0.00 C ATOM 608 CG LEU A 129 0.881 15.342 -3.074 1.00 0.00 C ATOM 609 CD1 LEU A 129 0.389 16.726 -3.509 1.00 0.00 C ATOM 610 CD2 LEU A 129 -0.240 14.626 -2.320 1.00 0.00 C ATOM 0 H LEU A 129 3.179 16.433 -4.916 1.00 0.00 H new ATOM 0 HA LEU A 129 3.164 13.713 -3.716 1.00 0.00 H new ATOM 0 HB2 LEU A 129 0.859 14.981 -5.209 1.00 0.00 H new ATOM 0 HB3 LEU A 129 0.864 13.519 -4.243 1.00 0.00 H new ATOM 0 HG LEU A 129 1.748 15.448 -2.422 1.00 0.00 H new ATOM 0 HD11 LEU A 129 0.106 17.304 -2.630 1.00 0.00 H new ATOM 0 HD12 LEU A 129 1.186 17.244 -4.043 1.00 0.00 H new ATOM 0 HD13 LEU A 129 -0.475 16.616 -4.165 1.00 0.00 H new ATOM 0 HD21 LEU A 129 -0.519 15.210 -1.443 1.00 0.00 H new ATOM 0 HD22 LEU A 129 -1.105 14.516 -2.973 1.00 0.00 H new ATOM 0 HD23 LEU A 129 0.105 13.641 -2.005 1.00 0.00 H new ATOM 622 N ASP A 130 2.367 13.181 -6.493 1.00 0.00 N ATOM 623 CA ASP A 130 2.587 12.662 -7.856 1.00 0.00 C ATOM 624 C ASP A 130 3.905 11.888 -7.942 1.00 0.00 C ATOM 625 O ASP A 130 3.891 10.663 -7.989 1.00 0.00 O ATOM 626 CB ASP A 130 2.530 13.810 -8.873 1.00 0.00 C ATOM 627 CG ASP A 130 1.115 14.366 -8.969 1.00 0.00 C ATOM 628 OD1 ASP A 130 0.708 15.065 -8.016 1.00 0.00 O ATOM 629 OD2 ASP A 130 0.454 14.074 -9.990 1.00 0.00 O ATOM 0 H ASP A 130 1.494 12.859 -6.075 1.00 0.00 H new ATOM 0 HA ASP A 130 1.790 11.960 -8.099 1.00 0.00 H new ATOM 0 HB2 ASP A 130 3.219 14.601 -8.577 1.00 0.00 H new ATOM 0 HB3 ASP A 130 2.855 13.454 -9.851 1.00 0.00 H new ATOM 634 N ASP A 131 5.038 12.596 -7.950 1.00 0.00 N ATOM 635 CA ASP A 131 6.343 11.963 -7.949 1.00 0.00 C ATOM 636 C ASP A 131 6.445 11.082 -6.702 1.00 0.00 C ATOM 637 O ASP A 131 6.915 9.946 -6.770 1.00 0.00 O ATOM 638 CB ASP A 131 7.423 13.048 -7.956 1.00 0.00 C ATOM 639 CG ASP A 131 8.821 12.441 -7.967 1.00 0.00 C ATOM 640 OD1 ASP A 131 9.000 11.430 -8.675 1.00 0.00 O ATOM 641 OD2 ASP A 131 9.687 13.008 -7.268 1.00 0.00 O ATOM 0 H ASP A 131 5.068 13.616 -7.957 1.00 0.00 H new ATOM 0 HA ASP A 131 6.482 11.341 -8.833 1.00 0.00 H new ATOM 0 HB2 ASP A 131 7.295 13.686 -8.831 1.00 0.00 H new ATOM 0 HB3 ASP A 131 7.308 13.684 -7.078 1.00 0.00 H new ATOM 646 N PHE A 132 5.976 11.614 -5.560 1.00 0.00 N ATOM 647 CA PHE A 132 5.940 10.864 -4.310 1.00 0.00 C ATOM 648 C PHE A 132 4.830 9.808 -4.389 1.00 0.00 C ATOM 649 O PHE A 132 4.871 8.817 -3.671 1.00 0.00 O ATOM 650 CB PHE A 132 5.714 11.821 -3.132 1.00 0.00 C ATOM 651 CG PHE A 132 6.781 11.698 -2.067 1.00 0.00 C ATOM 652 CD1 PHE A 132 8.097 12.106 -2.345 1.00 0.00 C ATOM 653 CD2 PHE A 132 6.465 11.165 -0.803 1.00 0.00 C ATOM 654 CE1 PHE A 132 9.093 11.981 -1.363 1.00 0.00 C ATOM 655 CE2 PHE A 132 7.462 11.039 0.175 1.00 0.00 C ATOM 656 CZ PHE A 132 8.776 11.448 -0.104 1.00 0.00 C ATOM 0 H PHE A 132 5.617 12.566 -5.486 1.00 0.00 H new ATOM 0 HA PHE A 132 6.892 10.358 -4.151 1.00 0.00 H new ATOM 0 HB2 PHE A 132 5.692 12.846 -3.501 1.00 0.00 H new ATOM 0 HB3 PHE A 132 4.739 11.621 -2.688 1.00 0.00 H new ATOM 0 HD1 PHE A 132 8.342 12.516 -3.314 1.00 0.00 H new ATOM 0 HD2 PHE A 132 5.454 10.853 -0.586 1.00 0.00 H new ATOM 0 HE1 PHE A 132 10.104 12.295 -1.577 1.00 0.00 H new ATOM 0 HE2 PHE A 132 7.219 10.627 1.143 1.00 0.00 H new ATOM 0 HZ PHE A 132 9.543 11.352 0.650 1.00 0.00 H new ATOM 666 N LEU A 133 3.852 10.038 -5.285 1.00 0.00 N ATOM 667 CA LEU A 133 2.753 9.112 -5.557 1.00 0.00 C ATOM 668 C LEU A 133 1.828 8.951 -4.352 1.00 0.00 C ATOM 669 O LEU A 133 2.140 8.218 -3.423 1.00 0.00 O ATOM 670 CB LEU A 133 3.319 7.759 -6.023 1.00 0.00 C ATOM 671 CG LEU A 133 2.199 6.712 -6.149 1.00 0.00 C ATOM 672 CD1 LEU A 133 1.153 7.179 -7.162 1.00 0.00 C ATOM 673 CD2 LEU A 133 2.807 5.387 -6.608 1.00 0.00 C ATOM 0 H LEU A 133 3.809 10.889 -5.846 1.00 0.00 H new ATOM 0 HA LEU A 133 2.142 9.530 -6.357 1.00 0.00 H new ATOM 0 HB2 LEU A 133 3.819 7.881 -6.984 1.00 0.00 H new ATOM 0 HB3 LEU A 133 4.070 7.411 -5.314 1.00 0.00 H new ATOM 0 HG LEU A 133 1.714 6.581 -5.182 1.00 0.00 H new ATOM 0 HD11 LEU A 133 0.365 6.430 -7.243 1.00 0.00 H new ATOM 0 HD12 LEU A 133 0.723 8.124 -6.831 1.00 0.00 H new ATOM 0 HD13 LEU A 133 1.625 7.316 -8.135 1.00 0.00 H new ATOM 0 HD21 LEU A 133 2.020 4.638 -6.700 1.00 0.00 H new ATOM 0 HD22 LEU A 133 3.292 5.525 -7.574 1.00 0.00 H new ATOM 0 HD23 LEU A 133 3.543 5.052 -5.877 1.00 0.00 H new ATOM 685 N ILE A 134 0.672 9.636 -4.417 1.00 0.00 N ATOM 686 CA ILE A 134 -0.400 9.558 -3.418 1.00 0.00 C ATOM 687 C ILE A 134 -1.345 10.735 -3.659 1.00 0.00 C ATOM 688 O ILE A 134 -0.923 11.888 -3.620 1.00 0.00 O ATOM 689 CB ILE A 134 0.156 9.541 -1.965 1.00 0.00 C ATOM 690 CG1 ILE A 134 0.055 8.108 -1.394 1.00 0.00 C ATOM 691 CG2 ILE A 134 -0.627 10.501 -1.053 1.00 0.00 C ATOM 692 CD1 ILE A 134 -1.390 7.772 -1.011 1.00 0.00 C ATOM 0 H ILE A 134 0.456 10.272 -5.184 1.00 0.00 H new ATOM 0 HA ILE A 134 -0.943 8.619 -3.528 1.00 0.00 H new ATOM 0 HB ILE A 134 1.196 9.867 -1.997 1.00 0.00 H new ATOM 0 HG12 ILE A 134 0.415 7.392 -2.132 1.00 0.00 H new ATOM 0 HG13 ILE A 134 0.698 8.015 -0.519 1.00 0.00 H new ATOM 0 HG21 ILE A 134 -0.213 10.465 -0.045 1.00 0.00 H new ATOM 0 HG22 ILE A 134 -0.549 11.517 -1.441 1.00 0.00 H new ATOM 0 HG23 ILE A 134 -1.675 10.203 -1.025 1.00 0.00 H new ATOM 0 HD11 ILE A 134 -1.434 6.759 -0.612 1.00 0.00 H new ATOM 0 HD12 ILE A 134 -1.739 8.475 -0.255 1.00 0.00 H new ATOM 0 HD13 ILE A 134 -2.026 7.843 -1.893 1.00 0.00 H new ATOM 704 N LYS A 135 -2.624 10.436 -3.919 1.00 0.00 N ATOM 705 CA LYS A 135 -3.638 11.456 -4.168 1.00 0.00 C ATOM 706 C LYS A 135 -4.683 11.394 -3.058 1.00 0.00 C ATOM 707 O LYS A 135 -4.945 12.395 -2.393 1.00 0.00 O ATOM 708 CB LYS A 135 -4.292 11.214 -5.539 1.00 0.00 C ATOM 709 CG LYS A 135 -3.617 12.071 -6.622 1.00 0.00 C ATOM 710 CD LYS A 135 -2.158 11.633 -6.816 1.00 0.00 C ATOM 711 CE LYS A 135 -1.652 12.085 -8.191 1.00 0.00 C ATOM 712 NZ LYS A 135 -1.635 13.555 -8.308 1.00 0.00 N ATOM 0 H LYS A 135 -2.980 9.481 -3.962 1.00 0.00 H new ATOM 0 HA LYS A 135 -3.180 12.445 -4.175 1.00 0.00 H new ATOM 0 HB2 LYS A 135 -4.215 10.159 -5.803 1.00 0.00 H new ATOM 0 HB3 LYS A 135 -5.354 11.454 -5.488 1.00 0.00 H new ATOM 0 HG2 LYS A 135 -4.160 11.976 -7.562 1.00 0.00 H new ATOM 0 HG3 LYS A 135 -3.653 13.123 -6.338 1.00 0.00 H new ATOM 0 HD2 LYS A 135 -1.534 12.061 -6.031 1.00 0.00 H new ATOM 0 HD3 LYS A 135 -2.081 10.549 -6.729 1.00 0.00 H new ATOM 0 HE2 LYS A 135 -0.648 11.695 -8.356 1.00 0.00 H new ATOM 0 HE3 LYS A 135 -2.289 11.665 -8.970 1.00 0.00 H new ATOM 0 HZ1 LYS A 135 -1.304 13.824 -9.256 1.00 0.00 H new ATOM 0 HZ2 LYS A 135 -2.595 13.926 -8.158 1.00 0.00 H new ATOM 0 HZ3 LYS A 135 -0.994 13.953 -7.592 1.00 0.00 H new ATOM 726 N GLN A 136 -5.273 10.208 -2.863 1.00 0.00 N ATOM 727 CA GLN A 136 -6.281 9.986 -1.839 1.00 0.00 C ATOM 728 C GLN A 136 -6.046 8.618 -1.203 1.00 0.00 C ATOM 729 O GLN A 136 -6.578 8.414 -0.090 1.00 0.00 O ATOM 730 CB GLN A 136 -7.680 10.053 -2.465 1.00 0.00 C ATOM 731 CG GLN A 136 -7.969 11.475 -2.956 1.00 0.00 C ATOM 732 CD GLN A 136 -9.402 11.594 -3.462 1.00 0.00 C ATOM 733 OE1 GLN A 136 -9.630 11.749 -4.659 1.00 0.00 O ATOM 734 NE2 GLN A 136 -10.368 11.523 -2.547 1.00 0.00 N ATOM 735 OXT GLN A 136 -5.441 7.767 -1.895 1.00 0.00 O ATOM 0 H GLN A 136 -5.059 9.378 -3.416 1.00 0.00 H new ATOM 0 HA GLN A 136 -6.210 10.757 -1.072 1.00 0.00 H new ATOM 0 HB2 GLN A 136 -7.749 9.352 -3.297 1.00 0.00 H new ATOM 0 HB3 GLN A 136 -8.430 9.753 -1.732 1.00 0.00 H new ATOM 0 HG2 GLN A 136 -7.805 12.185 -2.145 1.00 0.00 H new ATOM 0 HG3 GLN A 136 -7.274 11.737 -3.754 1.00 0.00 H new ATOM 0 HE21 GLN A 136 -10.130 11.394 -1.564 1.00 0.00 H new ATOM 0 HE22 GLN A 136 -11.345 11.598 -2.830 1.00 0.00 H new TER 744 GLN A 136