USER MOD reduce.3.24.130724 H: found=0, std=0, add=224, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 225 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 Set 1.1: A 14 ASN : amide:sc= -4.1! C(o=-4.2!,f=-13!) USER MOD Set 1.2: A 34 LYS NZ :NH3+ -152:sc= -0.0732 (180deg=-0.5) USER MOD Single : A 7 SER OG : rot 112:sc= 0.883 USER MOD Single : A 9 GLN : amide:sc= -1.15 K(o=-1.1,f=-5.4!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -1.53 K(o=-1.5,f=-2.8!) USER MOD Single : A 19 SER OG : rot -150:sc= -0.391 USER MOD Single : A 20 GLN :FLIP amide:sc= 0 F(o=-0.78,f=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 86:sc= -0.755! USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= -1.83! C(o=-1.8!,f=-5!) USER MOD Single : A 29 ASN : amide:sc= -0.0521 K(o=-0.052,f=-1.4!) USER MOD Single : A 31 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 THR OG1 : rot 4:sc= 0.763 USER MOD ----------------------------------------------------------------- ATOM 42 N CYS A 4 8.150 -1.824 -3.565 1.00 1.00 N ATOM 43 CA CYS A 4 8.944 -1.140 -2.554 1.00 1.00 C ATOM 44 C CYS A 4 8.513 0.315 -2.441 1.00 1.00 C ATOM 45 O CYS A 4 7.914 0.866 -3.365 1.00 1.00 O ATOM 46 CB CYS A 4 10.423 -1.218 -2.920 1.00 1.00 C ATOM 47 SG CYS A 4 10.786 -0.439 -4.504 1.00 1.00 S ATOM 0 HA CYS A 4 8.786 -1.627 -1.592 1.00 1.00 H new ATOM 0 HB2 CYS A 4 11.013 -0.738 -2.139 1.00 1.00 H new ATOM 0 HB3 CYS A 4 10.731 -2.263 -2.954 1.00 1.00 H new ATOM 52 N ILE A 5 8.820 0.933 -1.307 1.00 1.00 N ATOM 53 CA ILE A 5 8.464 2.329 -1.074 1.00 1.00 C ATOM 54 C ILE A 5 9.458 3.245 -1.770 1.00 1.00 C ATOM 55 O ILE A 5 10.595 3.385 -1.330 1.00 1.00 O ATOM 56 CB ILE A 5 8.462 2.618 0.422 1.00 1.00 C ATOM 57 CG1 ILE A 5 7.411 1.765 1.127 1.00 1.00 C ATOM 58 CG2 ILE A 5 8.214 4.100 0.687 1.00 1.00 C ATOM 59 CD1 ILE A 5 8.057 0.616 1.894 1.00 1.00 C ATOM 0 H ILE A 5 9.315 0.490 -0.533 1.00 1.00 H new ATOM 0 HA ILE A 5 7.469 2.512 -1.479 1.00 1.00 H new ATOM 0 HB ILE A 5 9.443 2.361 0.822 1.00 1.00 H new ATOM 0 HG12 ILE A 5 6.836 2.386 1.814 1.00 1.00 H new ATOM 0 HG13 ILE A 5 6.710 1.367 0.393 1.00 1.00 H new ATOM 0 HG21 ILE A 5 8.217 4.283 1.762 1.00 1.00 H new ATOM 0 HG22 ILE A 5 9.000 4.690 0.216 1.00 1.00 H new ATOM 0 HG23 ILE A 5 7.248 4.387 0.273 1.00 1.00 H new ATOM 0 HD11 ILE A 5 7.283 0.026 2.386 1.00 1.00 H new ATOM 0 HD12 ILE A 5 8.611 -0.018 1.202 1.00 1.00 H new ATOM 0 HD13 ILE A 5 8.739 1.017 2.644 1.00 1.00 H new ATOM 71 N PRO A 6 9.036 3.897 -2.861 1.00 1.00 N ATOM 72 CA PRO A 6 9.903 4.815 -3.614 1.00 1.00 C ATOM 73 C PRO A 6 10.221 6.076 -2.823 1.00 1.00 C ATOM 74 O PRO A 6 9.534 6.401 -1.862 1.00 1.00 O ATOM 75 CB PRO A 6 9.096 5.138 -4.866 1.00 1.00 C ATOM 76 CG PRO A 6 7.673 4.903 -4.485 1.00 1.00 C ATOM 77 CD PRO A 6 7.686 3.814 -3.440 1.00 1.00 C ATOM 0 HA PRO A 6 10.873 4.372 -3.838 1.00 1.00 H new ATOM 0 HB2 PRO A 6 9.254 6.169 -5.181 1.00 1.00 H new ATOM 0 HB3 PRO A 6 9.391 4.501 -5.700 1.00 1.00 H new ATOM 0 HG2 PRO A 6 7.221 5.813 -4.092 1.00 1.00 H new ATOM 0 HG3 PRO A 6 7.083 4.603 -5.351 1.00 1.00 H new ATOM 0 HD2 PRO A 6 6.917 3.975 -2.685 1.00 1.00 H new ATOM 0 HD3 PRO A 6 7.500 2.835 -3.881 1.00 1.00 H new ATOM 85 N SER A 7 11.275 6.772 -3.232 1.00 1.00 N ATOM 86 CA SER A 7 11.701 8.001 -2.563 1.00 1.00 C ATOM 87 C SER A 7 10.533 8.974 -2.419 1.00 1.00 C ATOM 88 O SER A 7 9.834 9.268 -3.389 1.00 1.00 O ATOM 89 CB SER A 7 12.825 8.658 -3.358 1.00 1.00 C ATOM 90 OG SER A 7 13.019 9.998 -2.927 1.00 1.00 O ATOM 0 H SER A 7 11.855 6.506 -4.028 1.00 1.00 H new ATOM 0 HA SER A 7 12.061 7.744 -1.567 1.00 1.00 H new ATOM 0 HB2 SER A 7 13.748 8.091 -3.232 1.00 1.00 H new ATOM 0 HB3 SER A 7 12.584 8.642 -4.421 1.00 1.00 H new ATOM 0 HG SER A 7 13.884 10.074 -2.473 1.00 1.00 H new ATOM 96 N GLY A 8 10.333 9.480 -1.203 1.00 1.00 N ATOM 97 CA GLY A 8 9.256 10.433 -0.932 1.00 1.00 C ATOM 98 C GLY A 8 8.060 9.750 -0.276 1.00 1.00 C ATOM 99 O GLY A 8 7.242 10.400 0.374 1.00 1.00 O ATOM 0 H GLY A 8 10.902 9.246 -0.389 1.00 1.00 H new ATOM 0 HA2 GLY A 8 9.625 11.226 -0.282 1.00 1.00 H new ATOM 0 HA3 GLY A 8 8.942 10.904 -1.863 1.00 1.00 H new ATOM 103 N GLN A 9 7.964 8.439 -0.451 1.00 1.00 N ATOM 104 CA GLN A 9 6.867 7.660 0.119 1.00 1.00 C ATOM 105 C GLN A 9 7.234 7.168 1.513 1.00 1.00 C ATOM 106 O GLN A 9 8.408 7.071 1.856 1.00 1.00 O ATOM 107 CB GLN A 9 6.550 6.472 -0.784 1.00 1.00 C ATOM 108 CG GLN A 9 5.326 6.748 -1.652 1.00 1.00 C ATOM 109 CD GLN A 9 5.724 7.536 -2.893 1.00 1.00 C ATOM 110 OE1 GLN A 9 6.884 7.919 -3.052 1.00 1.00 O ATOM 111 NE2 GLN A 9 4.762 7.778 -3.775 1.00 1.00 N ATOM 0 H GLN A 9 8.635 7.888 -0.986 1.00 1.00 H new ATOM 0 HA GLN A 9 5.987 8.299 0.194 1.00 1.00 H new ATOM 0 HB2 GLN A 9 7.409 6.256 -1.420 1.00 1.00 H new ATOM 0 HB3 GLN A 9 6.374 5.586 -0.174 1.00 1.00 H new ATOM 0 HG2 GLN A 9 4.860 5.807 -1.945 1.00 1.00 H new ATOM 0 HG3 GLN A 9 4.585 7.307 -1.080 1.00 1.00 H new ATOM 0 HE21 GLN A 9 3.815 7.441 -3.602 1.00 1.00 H new ATOM 0 HE22 GLN A 9 4.970 8.301 -4.626 1.00 1.00 H new ATOM 120 N PRO A 10 6.224 6.853 2.337 1.00 1.00 N ATOM 121 CA PRO A 10 6.439 6.371 3.709 1.00 1.00 C ATOM 122 C PRO A 10 6.858 4.903 3.751 1.00 1.00 C ATOM 123 O PRO A 10 6.206 4.043 3.158 1.00 1.00 O ATOM 124 CB PRO A 10 5.086 6.567 4.380 1.00 1.00 C ATOM 125 CG PRO A 10 4.080 6.547 3.274 1.00 1.00 C ATOM 126 CD PRO A 10 4.794 6.946 2.002 1.00 1.00 C ATOM 0 HA PRO A 10 7.248 6.908 4.204 1.00 1.00 H new ATOM 0 HB2 PRO A 10 4.889 5.775 5.103 1.00 1.00 H new ATOM 0 HB3 PRO A 10 5.052 7.511 4.924 1.00 1.00 H new ATOM 0 HG2 PRO A 10 3.642 5.554 3.172 1.00 1.00 H new ATOM 0 HG3 PRO A 10 3.263 7.236 3.487 1.00 1.00 H new ATOM 0 HD2 PRO A 10 4.536 6.282 1.177 1.00 1.00 H new ATOM 0 HD3 PRO A 10 4.523 7.956 1.695 1.00 1.00 H new ATOM 134 N CYS A 11 7.950 4.627 4.458 1.00 1.00 N ATOM 135 CA CYS A 11 8.464 3.265 4.587 1.00 1.00 C ATOM 136 C CYS A 11 8.471 2.839 6.051 1.00 1.00 C ATOM 137 O CYS A 11 8.746 3.645 6.939 1.00 1.00 O ATOM 138 CB CYS A 11 9.880 3.185 4.021 1.00 1.00 C ATOM 139 SG CYS A 11 11.081 4.054 5.048 1.00 1.00 S ATOM 0 H CYS A 11 8.499 5.331 4.952 1.00 1.00 H new ATOM 0 HA CYS A 11 7.815 2.593 4.026 1.00 1.00 H new ATOM 0 HB2 CYS A 11 10.173 2.139 3.930 1.00 1.00 H new ATOM 0 HB3 CYS A 11 9.891 3.608 3.017 1.00 1.00 H new ATOM 144 N PRO A 12 8.169 1.560 6.318 1.00 1.00 N ATOM 145 CA PRO A 12 8.141 1.019 7.684 1.00 1.00 C ATOM 146 C PRO A 12 9.543 0.746 8.219 1.00 1.00 C ATOM 147 O PRO A 12 9.835 1.007 9.386 1.00 1.00 O ATOM 148 CB PRO A 12 7.351 -0.276 7.549 1.00 1.00 C ATOM 149 CG PRO A 12 7.509 -0.699 6.123 1.00 1.00 C ATOM 150 CD PRO A 12 7.832 0.538 5.315 1.00 1.00 C ATOM 0 HA PRO A 12 7.697 1.719 8.391 1.00 1.00 H new ATOM 0 HB2 PRO A 12 7.731 -1.039 8.228 1.00 1.00 H new ATOM 0 HB3 PRO A 12 6.301 -0.122 7.798 1.00 1.00 H new ATOM 0 HG2 PRO A 12 8.305 -1.438 6.028 1.00 1.00 H new ATOM 0 HG3 PRO A 12 6.595 -1.167 5.758 1.00 1.00 H new ATOM 0 HD2 PRO A 12 8.665 0.361 4.635 1.00 1.00 H new ATOM 0 HD3 PRO A 12 6.983 0.846 4.705 1.00 1.00 H new ATOM 158 N TYR A 13 10.408 0.223 7.355 1.00 1.00 N ATOM 159 CA TYR A 13 11.784 -0.083 7.733 1.00 1.00 C ATOM 160 C TYR A 13 12.721 0.186 6.565 1.00 1.00 C ATOM 161 O TYR A 13 12.284 0.281 5.418 1.00 1.00 O ATOM 162 CB TYR A 13 11.906 -1.545 8.150 1.00 1.00 C ATOM 163 CG TYR A 13 10.638 -2.098 8.744 1.00 1.00 C ATOM 164 CD1 TYR A 13 10.322 -1.845 10.068 1.00 1.00 C ATOM 165 CD2 TYR A 13 9.788 -2.865 7.966 1.00 1.00 C ATOM 166 CE1 TYR A 13 9.156 -2.358 10.611 1.00 1.00 C ATOM 167 CE2 TYR A 13 8.624 -3.378 8.511 1.00 1.00 C ATOM 168 CZ TYR A 13 8.314 -3.123 9.830 1.00 1.00 C ATOM 169 OH TYR A 13 7.157 -3.632 10.370 1.00 1.00 O ATOM 0 H TYR A 13 10.180 0.002 6.386 1.00 1.00 H new ATOM 0 HA TYR A 13 12.059 0.555 8.573 1.00 1.00 H new ATOM 0 HB2 TYR A 13 12.184 -2.142 7.282 1.00 1.00 H new ATOM 0 HB3 TYR A 13 12.713 -1.643 8.876 1.00 1.00 H new ATOM 0 HD1 TYR A 13 10.985 -1.248 10.677 1.00 1.00 H new ATOM 0 HD2 TYR A 13 10.033 -3.063 6.933 1.00 1.00 H new ATOM 0 HE1 TYR A 13 8.906 -2.160 11.643 1.00 1.00 H new ATOM 0 HE2 TYR A 13 7.960 -3.977 7.905 1.00 1.00 H new ATOM 0 HH TYR A 13 6.676 -4.146 9.688 1.00 1.00 H new ATOM 179 N ASN A 14 14.011 0.292 6.859 1.00 1.00 N ATOM 180 CA ASN A 14 15.011 0.534 5.829 1.00 1.00 C ATOM 181 C ASN A 14 15.143 -0.690 4.928 1.00 1.00 C ATOM 182 O ASN A 14 15.832 -0.651 3.908 1.00 1.00 O ATOM 183 CB ASN A 14 16.359 0.850 6.473 1.00 1.00 C ATOM 184 CG ASN A 14 16.192 1.772 7.666 1.00 1.00 C ATOM 185 OD1 ASN A 14 15.078 2.092 8.080 1.00 1.00 O ATOM 186 ND2 ASN A 14 17.314 2.199 8.224 1.00 1.00 N ATOM 0 H ASN A 14 14.389 0.214 7.803 1.00 1.00 H new ATOM 0 HA ASN A 14 14.695 1.386 5.227 1.00 1.00 H new ATOM 0 HB2 ASN A 14 16.840 -0.075 6.789 1.00 1.00 H new ATOM 0 HB3 ASN A 14 17.016 1.316 5.739 1.00 1.00 H new ATOM 0 HD21 ASN A 14 17.277 2.820 9.032 1.00 1.00 H new ATOM 0 HD22 ASN A 14 18.215 1.907 7.846 1.00 1.00 H new ATOM 193 N GLU A 15 14.482 -1.780 5.315 1.00 1.00 N ATOM 194 CA GLU A 15 14.526 -3.023 4.553 1.00 1.00 C ATOM 195 C GLU A 15 13.341 -3.116 3.599 1.00 1.00 C ATOM 196 O GLU A 15 13.120 -4.153 2.974 1.00 1.00 O ATOM 197 CB GLU A 15 14.507 -4.211 5.510 1.00 1.00 C ATOM 198 CG GLU A 15 15.635 -5.191 5.200 1.00 1.00 C ATOM 199 CD GLU A 15 16.988 -4.543 5.469 1.00 1.00 C ATOM 200 OE1 GLU A 15 17.199 -4.055 6.599 1.00 1.00 O ATOM 201 OE2 GLU A 15 17.833 -4.526 4.550 1.00 1.00 O ATOM 0 H GLU A 15 13.907 -1.825 6.156 1.00 1.00 H new ATOM 0 HA GLU A 15 15.445 -3.037 3.966 1.00 1.00 H new ATOM 0 HB2 GLU A 15 14.603 -3.856 6.536 1.00 1.00 H new ATOM 0 HB3 GLU A 15 13.547 -4.723 5.438 1.00 1.00 H new ATOM 0 HG2 GLU A 15 15.525 -6.087 5.811 1.00 1.00 H new ATOM 0 HG3 GLU A 15 15.576 -5.506 4.158 1.00 1.00 H new ATOM 208 N ASN A 16 12.577 -2.035 3.491 1.00 1.00 N ATOM 209 CA ASN A 16 11.413 -2.012 2.612 1.00 1.00 C ATOM 210 C ASN A 16 11.455 -0.799 1.691 1.00 1.00 C ATOM 211 O ASN A 16 10.474 -0.491 1.013 1.00 1.00 O ATOM 212 CB ASN A 16 10.132 -1.994 3.440 1.00 1.00 C ATOM 213 CG ASN A 16 8.975 -2.566 2.634 1.00 1.00 C ATOM 214 OD1 ASN A 16 9.180 -3.242 1.626 1.00 1.00 O ATOM 215 ND2 ASN A 16 7.753 -2.292 3.078 1.00 1.00 N ATOM 0 H ASN A 16 12.741 -1.166 3.999 1.00 1.00 H new ATOM 0 HA ASN A 16 11.429 -2.912 1.997 1.00 1.00 H new ATOM 0 HB2 ASN A 16 10.272 -2.575 4.351 1.00 1.00 H new ATOM 0 HB3 ASN A 16 9.902 -0.973 3.745 1.00 1.00 H new ATOM 0 HD21 ASN A 16 6.937 -2.646 2.578 1.00 1.00 H new ATOM 0 HD22 ASN A 16 7.630 -1.727 3.919 1.00 1.00 H new ATOM 222 N CYS A 17 12.593 -0.113 1.666 1.00 1.00 N ATOM 223 CA CYS A 17 12.755 1.066 0.820 1.00 1.00 C ATOM 224 C CYS A 17 13.260 0.662 -0.557 1.00 1.00 C ATOM 225 O CYS A 17 14.063 -0.262 -0.688 1.00 1.00 O ATOM 226 CB CYS A 17 13.736 2.042 1.461 1.00 1.00 C ATOM 227 SG CYS A 17 12.962 3.615 1.869 1.00 1.00 S ATOM 0 H CYS A 17 13.415 -0.352 2.220 1.00 1.00 H new ATOM 0 HA CYS A 17 11.785 1.552 0.714 1.00 1.00 H new ATOM 0 HB2 CYS A 17 14.149 1.597 2.366 1.00 1.00 H new ATOM 0 HB3 CYS A 17 14.570 2.215 0.781 1.00 1.00 H new ATOM 232 N CYS A 18 12.797 1.367 -1.584 1.00 1.00 N ATOM 233 CA CYS A 18 13.217 1.086 -2.947 1.00 1.00 C ATOM 234 C CYS A 18 14.718 1.299 -3.060 1.00 1.00 C ATOM 235 O CYS A 18 15.419 0.555 -3.746 1.00 1.00 O ATOM 236 CB CYS A 18 12.477 2.004 -3.913 1.00 1.00 C ATOM 237 SG CYS A 18 10.745 1.543 -4.110 1.00 1.00 S ATOM 0 H CYS A 18 12.132 2.135 -1.496 1.00 1.00 H new ATOM 0 HA CYS A 18 12.982 0.052 -3.201 1.00 1.00 H new ATOM 0 HB2 CYS A 18 12.538 3.031 -3.553 1.00 1.00 H new ATOM 0 HB3 CYS A 18 12.970 1.977 -4.885 1.00 1.00 H new ATOM 242 N SER A 19 15.201 2.322 -2.366 1.00 1.00 N ATOM 243 CA SER A 19 16.615 2.657 -2.354 1.00 1.00 C ATOM 244 C SER A 19 17.321 1.950 -1.200 1.00 1.00 C ATOM 245 O SER A 19 18.545 2.003 -1.086 1.00 1.00 O ATOM 246 CB SER A 19 16.787 4.163 -2.208 1.00 1.00 C ATOM 247 OG SER A 19 16.850 4.516 -0.832 1.00 1.00 O ATOM 0 H SER A 19 14.623 2.940 -1.797 1.00 1.00 H new ATOM 0 HA SER A 19 17.058 2.328 -3.294 1.00 1.00 H new ATOM 0 HB2 SER A 19 17.696 4.484 -2.716 1.00 1.00 H new ATOM 0 HB3 SER A 19 15.955 4.680 -2.686 1.00 1.00 H new ATOM 0 HG SER A 19 16.490 5.419 -0.709 1.00 1.00 H new ATOM 253 N GLN A 20 16.540 1.295 -0.342 1.00 1.00 N ATOM 254 CA GLN A 20 17.085 0.582 0.809 1.00 1.00 C ATOM 255 C GLN A 20 17.496 1.562 1.903 1.00 1.00 C ATOM 256 O GLN A 20 18.106 1.171 2.897 1.00 1.00 O ATOM 257 CB GLN A 20 18.285 -0.260 0.387 1.00 1.00 C ATOM 258 CG GLN A 20 17.949 -1.139 -0.815 1.00 1.00 C ATOM 259 CD GLN A 20 17.576 -2.540 -0.353 1.00 1.00 C ATOM 260 OE1 GLN A 20 16.494 -2.643 0.410 1.00 1.00 O flip ATOM 261 NE2 GLN A 20 18.255 -3.514 -0.680 1.00 1.00 N flip ATOM 0 H GLN A 20 15.525 1.244 -0.424 1.00 1.00 H new ATOM 0 HA GLN A 20 16.310 -0.075 1.204 1.00 1.00 H new ATOM 0 HB2 GLN A 20 19.122 0.393 0.140 1.00 1.00 H new ATOM 0 HB3 GLN A 20 18.604 -0.886 1.220 1.00 1.00 H new ATOM 0 HG2 GLN A 20 17.123 -0.701 -1.376 1.00 1.00 H new ATOM 0 HG3 GLN A 20 18.803 -1.186 -1.490 1.00 1.00 H new ATOM 0 HE21 GLN A 20 19.079 -3.387 -1.268 1.00 1.00 H new ATOM 0 HE22 GLN A 20 17.994 -4.448 -0.363 1.00 1.00 H new ATOM 270 N SER A 21 17.163 2.838 1.716 1.00 1.00 N ATOM 271 CA SER A 21 17.510 3.864 2.694 1.00 1.00 C ATOM 272 C SER A 21 16.258 4.551 3.232 1.00 1.00 C ATOM 273 O SER A 21 15.628 5.345 2.536 1.00 1.00 O ATOM 274 CB SER A 21 18.429 4.896 2.053 1.00 1.00 C ATOM 275 OG SER A 21 19.789 4.569 2.303 1.00 1.00 O ATOM 0 H SER A 21 16.656 3.183 0.901 1.00 1.00 H new ATOM 0 HA SER A 21 18.023 3.385 3.528 1.00 1.00 H new ATOM 0 HB2 SER A 21 18.249 4.936 0.979 1.00 1.00 H new ATOM 0 HB3 SER A 21 18.207 5.887 2.450 1.00 1.00 H new ATOM 0 HG SER A 21 20.369 5.239 1.884 1.00 1.00 H new ATOM 281 N CYS A 22 15.911 4.253 4.482 1.00 1.00 N ATOM 282 CA CYS A 22 14.743 4.854 5.123 1.00 1.00 C ATOM 283 C CYS A 22 15.184 5.977 6.054 1.00 1.00 C ATOM 284 O CYS A 22 16.259 5.912 6.651 1.00 1.00 O ATOM 285 CB CYS A 22 13.976 3.798 5.915 1.00 1.00 C ATOM 286 SG CYS A 22 12.754 2.927 4.915 1.00 1.00 S ATOM 0 H CYS A 22 16.423 3.598 5.072 1.00 1.00 H new ATOM 0 HA CYS A 22 14.089 5.262 4.352 1.00 1.00 H new ATOM 0 HB2 CYS A 22 14.681 3.077 6.329 1.00 1.00 H new ATOM 0 HB3 CYS A 22 13.476 4.275 6.758 1.00 1.00 H new ATOM 291 N THR A 23 14.354 7.007 6.176 1.00 1.00 N ATOM 292 CA THR A 23 14.666 8.144 7.036 1.00 1.00 C ATOM 293 C THR A 23 13.439 8.549 7.846 1.00 1.00 C ATOM 294 O THR A 23 12.363 7.975 7.685 1.00 1.00 O ATOM 295 CB THR A 23 15.146 9.319 6.186 1.00 1.00 C ATOM 296 OG1 THR A 23 14.904 10.545 6.860 1.00 1.00 O ATOM 297 CG2 THR A 23 14.451 9.323 4.827 1.00 1.00 C ATOM 0 H THR A 23 13.460 7.079 5.690 1.00 1.00 H new ATOM 0 HA THR A 23 15.458 7.856 7.727 1.00 1.00 H new ATOM 0 HB THR A 23 16.218 9.208 6.025 1.00 1.00 H new ATOM 0 HG1 THR A 23 15.653 10.741 7.461 1.00 1.00 H new ATOM 0 HG21 THR A 23 14.808 10.168 4.238 1.00 1.00 H new ATOM 0 HG22 THR A 23 14.674 8.395 4.301 1.00 1.00 H new ATOM 0 HG23 THR A 23 13.374 9.409 4.969 1.00 1.00 H new ATOM 305 N PHE A 24 13.606 9.534 8.721 1.00 1.00 N ATOM 306 CA PHE A 24 12.514 10.014 9.560 1.00 1.00 C ATOM 307 C PHE A 24 12.303 11.510 9.352 1.00 1.00 C ATOM 308 O PHE A 24 13.174 12.319 9.670 1.00 1.00 O ATOM 309 CB PHE A 24 12.836 9.743 11.024 1.00 1.00 C ATOM 310 CG PHE A 24 11.887 8.770 11.676 1.00 1.00 C ATOM 311 CD1 PHE A 24 10.562 9.118 11.876 1.00 1.00 C ATOM 312 CD2 PHE A 24 12.344 7.527 12.083 1.00 1.00 C ATOM 313 CE1 PHE A 24 9.694 8.225 12.482 1.00 1.00 C ATOM 314 CE2 PHE A 24 11.478 6.634 12.689 1.00 1.00 C ATOM 315 CZ PHE A 24 10.152 6.982 12.889 1.00 1.00 C ATOM 0 H PHE A 24 14.492 10.018 8.868 1.00 1.00 H new ATOM 0 HA PHE A 24 11.601 9.487 9.283 1.00 1.00 H new ATOM 0 HB2 PHE A 24 13.851 9.354 11.099 1.00 1.00 H new ATOM 0 HB3 PHE A 24 12.814 10.684 11.573 1.00 1.00 H new ATOM 0 HD1 PHE A 24 10.205 10.087 11.559 1.00 1.00 H new ATOM 0 HD2 PHE A 24 13.377 7.255 11.927 1.00 1.00 H new ATOM 0 HE1 PHE A 24 8.660 8.497 12.637 1.00 1.00 H new ATOM 0 HE2 PHE A 24 11.836 5.666 13.006 1.00 1.00 H new ATOM 0 HZ PHE A 24 9.476 6.285 13.362 1.00 1.00 H new ATOM 325 N LYS A 25 11.139 11.874 8.821 1.00 1.00 N ATOM 326 CA LYS A 25 10.813 13.276 8.578 1.00 1.00 C ATOM 327 C LYS A 25 9.723 13.733 9.540 1.00 1.00 C ATOM 328 O LYS A 25 8.890 12.936 9.968 1.00 1.00 O ATOM 329 CB LYS A 25 10.353 13.461 7.136 1.00 1.00 C ATOM 330 CG LYS A 25 11.483 13.154 6.158 1.00 1.00 C ATOM 331 CD LYS A 25 11.121 13.585 4.740 1.00 1.00 C ATOM 332 CE LYS A 25 12.370 13.883 3.914 1.00 1.00 C ATOM 333 NZ LYS A 25 12.602 12.827 2.889 1.00 1.00 N ATOM 0 H LYS A 25 10.406 11.218 8.551 1.00 1.00 H new ATOM 0 HA LYS A 25 11.704 13.881 8.744 1.00 1.00 H new ATOM 0 HB2 LYS A 25 9.505 12.807 6.934 1.00 1.00 H new ATOM 0 HB3 LYS A 25 10.008 14.484 6.989 1.00 1.00 H new ATOM 0 HG2 LYS A 25 12.391 13.667 6.476 1.00 1.00 H new ATOM 0 HG3 LYS A 25 11.699 12.086 6.172 1.00 1.00 H new ATOM 0 HD2 LYS A 25 10.541 12.799 4.256 1.00 1.00 H new ATOM 0 HD3 LYS A 25 10.488 14.471 4.778 1.00 1.00 H new ATOM 0 HE2 LYS A 25 12.263 14.851 3.425 1.00 1.00 H new ATOM 0 HE3 LYS A 25 13.236 13.952 4.572 1.00 1.00 H new ATOM 0 HZ1 LYS A 25 13.457 13.055 2.343 1.00 1.00 H new ATOM 0 HZ2 LYS A 25 12.727 11.908 3.360 1.00 1.00 H new ATOM 0 HZ3 LYS A 25 11.784 12.779 2.248 1.00 1.00 H new ATOM 347 N GLU A 26 9.740 15.015 9.889 1.00 1.00 N ATOM 348 CA GLU A 26 8.759 15.567 10.813 1.00 1.00 C ATOM 349 C GLU A 26 7.607 16.224 10.063 1.00 1.00 C ATOM 350 O GLU A 26 7.804 16.846 9.019 1.00 1.00 O ATOM 351 CB GLU A 26 9.423 16.584 11.735 1.00 1.00 C ATOM 352 CG GLU A 26 8.594 16.807 12.996 1.00 1.00 C ATOM 353 CD GLU A 26 9.091 15.905 14.119 1.00 1.00 C ATOM 354 OE1 GLU A 26 10.323 15.762 14.266 1.00 1.00 O ATOM 355 OE2 GLU A 26 8.248 15.345 14.850 1.00 1.00 O ATOM 0 H GLU A 26 10.423 15.690 9.545 1.00 1.00 H new ATOM 0 HA GLU A 26 8.357 14.747 11.408 1.00 1.00 H new ATOM 0 HB2 GLU A 26 10.419 16.236 12.008 1.00 1.00 H new ATOM 0 HB3 GLU A 26 9.549 17.529 11.207 1.00 1.00 H new ATOM 0 HG2 GLU A 26 8.659 17.851 13.303 1.00 1.00 H new ATOM 0 HG3 GLU A 26 7.544 16.600 12.791 1.00 1.00 H new ATOM 362 N ASN A 27 6.403 16.081 10.607 1.00 1.00 N ATOM 363 CA ASN A 27 5.205 16.657 10.008 1.00 1.00 C ATOM 364 C ASN A 27 4.818 17.937 10.735 1.00 1.00 C ATOM 365 O ASN A 27 5.550 18.418 11.600 1.00 1.00 O ATOM 366 CB ASN A 27 4.039 15.664 10.069 1.00 1.00 C ATOM 367 CG ASN A 27 4.479 14.328 10.662 1.00 1.00 C ATOM 368 OD1 ASN A 27 5.507 13.774 10.277 1.00 1.00 O ATOM 369 ND2 ASN A 27 3.694 13.812 11.602 1.00 1.00 N ATOM 0 H ASN A 27 6.231 15.566 11.470 1.00 1.00 H new ATOM 0 HA ASN A 27 5.422 16.884 8.964 1.00 1.00 H new ATOM 0 HB2 ASN A 27 3.232 16.083 10.670 1.00 1.00 H new ATOM 0 HB3 ASN A 27 3.640 15.506 9.067 1.00 1.00 H new ATOM 0 HD21 ASN A 27 3.935 12.921 12.035 1.00 1.00 H new ATOM 0 HD22 ASN A 27 2.850 14.307 11.890 1.00 1.00 H new ATOM 376 N GLU A 28 3.660 18.480 10.381 1.00 1.00 N ATOM 377 CA GLU A 28 3.165 19.699 10.999 1.00 1.00 C ATOM 378 C GLU A 28 2.302 19.362 12.208 1.00 1.00 C ATOM 379 O GLU A 28 2.116 20.190 13.101 1.00 1.00 O ATOM 380 CB GLU A 28 2.357 20.510 9.990 1.00 1.00 C ATOM 381 CG GLU A 28 2.110 21.930 10.495 1.00 1.00 C ATOM 382 CD GLU A 28 3.357 22.783 10.304 1.00 1.00 C ATOM 383 OE1 GLU A 28 4.292 22.662 11.124 1.00 1.00 O ATOM 384 OE2 GLU A 28 3.398 23.571 9.335 1.00 1.00 O ATOM 0 H GLU A 28 3.045 18.092 9.666 1.00 1.00 H new ATOM 0 HA GLU A 28 4.016 20.294 11.329 1.00 1.00 H new ATOM 0 HB2 GLU A 28 2.889 20.547 9.039 1.00 1.00 H new ATOM 0 HB3 GLU A 28 1.403 20.017 9.803 1.00 1.00 H new ATOM 0 HG2 GLU A 28 1.272 22.374 9.958 1.00 1.00 H new ATOM 0 HG3 GLU A 28 1.836 21.906 11.550 1.00 1.00 H new ATOM 391 N ASN A 29 1.778 18.141 12.230 1.00 1.00 N ATOM 392 CA ASN A 29 0.933 17.688 13.330 1.00 1.00 C ATOM 393 C ASN A 29 1.727 17.667 14.628 1.00 1.00 C ATOM 394 O ASN A 29 1.155 17.652 15.718 1.00 1.00 O ATOM 395 CB ASN A 29 0.386 16.296 13.029 1.00 1.00 C ATOM 396 CG ASN A 29 -0.730 15.946 14.005 1.00 1.00 C ATOM 397 OD1 ASN A 29 -1.457 16.823 14.472 1.00 1.00 O ATOM 398 ND2 ASN A 29 -0.865 14.663 14.316 1.00 1.00 N ATOM 0 H ASN A 29 1.924 17.446 11.498 1.00 1.00 H new ATOM 0 HA ASN A 29 0.098 18.380 13.440 1.00 1.00 H new ATOM 0 HB2 ASN A 29 0.010 16.259 12.007 1.00 1.00 H new ATOM 0 HB3 ASN A 29 1.186 15.560 13.101 1.00 1.00 H new ATOM 0 HD21 ASN A 29 -1.594 14.370 14.966 1.00 1.00 H new ATOM 0 HD22 ASN A 29 -0.240 13.970 13.905 1.00 1.00 H new ATOM 405 N GLY A 30 3.050 17.667 14.503 1.00 1.00 N ATOM 406 CA GLY A 30 3.927 17.650 15.663 1.00 1.00 C ATOM 407 C GLY A 30 4.454 16.248 15.926 1.00 1.00 C ATOM 408 O GLY A 30 4.937 15.950 17.019 1.00 1.00 O ATOM 0 H GLY A 30 3.537 17.679 13.607 1.00 1.00 H new ATOM 0 HA2 GLY A 30 4.762 18.332 15.502 1.00 1.00 H new ATOM 0 HA3 GLY A 30 3.386 18.009 16.538 1.00 1.00 H new ATOM 412 N ASN A 31 4.365 15.388 14.916 1.00 1.00 N ATOM 413 CA ASN A 31 4.838 14.016 15.033 1.00 1.00 C ATOM 414 C ASN A 31 5.916 13.753 13.995 1.00 1.00 C ATOM 415 O ASN A 31 6.311 14.657 13.265 1.00 1.00 O ATOM 416 CB ASN A 31 3.679 13.047 14.836 1.00 1.00 C ATOM 417 CG ASN A 31 3.027 12.726 16.174 1.00 1.00 C ATOM 418 OD1 ASN A 31 2.353 13.568 16.766 1.00 1.00 O ATOM 419 ND2 ASN A 31 3.228 11.503 16.652 1.00 1.00 N ATOM 0 H ASN A 31 3.968 15.620 14.005 1.00 1.00 H new ATOM 0 HA ASN A 31 5.257 13.868 16.028 1.00 1.00 H new ATOM 0 HB2 ASN A 31 2.943 13.482 14.160 1.00 1.00 H new ATOM 0 HB3 ASN A 31 4.038 12.130 14.369 1.00 1.00 H new ATOM 0 HD21 ASN A 31 2.816 11.230 17.544 1.00 1.00 H new ATOM 0 HD22 ASN A 31 3.794 10.837 16.127 1.00 1.00 H new ATOM 426 N THR A 32 6.394 12.517 13.930 1.00 1.00 N ATOM 427 CA THR A 32 7.430 12.158 12.968 1.00 1.00 C ATOM 428 C THR A 32 7.185 10.769 12.391 1.00 1.00 C ATOM 429 O THR A 32 6.894 9.823 13.123 1.00 1.00 O ATOM 430 CB THR A 32 8.806 12.223 13.626 1.00 1.00 C ATOM 431 OG1 THR A 32 9.806 12.423 12.639 1.00 1.00 O ATOM 432 CG2 THR A 32 9.100 10.948 14.414 1.00 1.00 C ATOM 0 H THR A 32 6.084 11.750 14.527 1.00 1.00 H new ATOM 0 HA THR A 32 7.395 12.875 12.148 1.00 1.00 H new ATOM 0 HB THR A 32 8.811 13.062 14.322 1.00 1.00 H new ATOM 0 HG1 THR A 32 9.382 12.540 11.763 1.00 1.00 H new ATOM 0 HG21 THR A 32 10.086 11.022 14.872 1.00 1.00 H new ATOM 0 HG22 THR A 32 8.348 10.820 15.192 1.00 1.00 H new ATOM 0 HG23 THR A 32 9.076 10.091 13.741 1.00 1.00 H new ATOM 440 N VAL A 33 7.322 10.652 11.075 1.00 1.00 N ATOM 441 CA VAL A 33 7.137 9.379 10.387 1.00 1.00 C ATOM 442 C VAL A 33 8.405 9.027 9.624 1.00 1.00 C ATOM 443 O VAL A 33 9.383 9.769 9.664 1.00 1.00 O ATOM 444 CB VAL A 33 5.955 9.463 9.424 1.00 1.00 C ATOM 445 CG1 VAL A 33 5.293 8.098 9.264 1.00 1.00 C ATOM 446 CG2 VAL A 33 4.937 10.494 9.908 1.00 1.00 C ATOM 0 H VAL A 33 7.562 11.429 10.459 1.00 1.00 H new ATOM 0 HA VAL A 33 6.929 8.603 11.124 1.00 1.00 H new ATOM 0 HB VAL A 33 6.332 9.780 8.452 1.00 1.00 H new ATOM 0 HG11 VAL A 33 4.453 8.180 8.574 1.00 1.00 H new ATOM 0 HG12 VAL A 33 6.018 7.386 8.870 1.00 1.00 H new ATOM 0 HG13 VAL A 33 4.934 7.752 10.233 1.00 1.00 H new ATOM 0 HG21 VAL A 33 4.103 10.538 9.208 1.00 1.00 H new ATOM 0 HG22 VAL A 33 4.569 10.207 10.893 1.00 1.00 H new ATOM 0 HG23 VAL A 33 5.412 11.473 9.969 1.00 1.00 H new ATOM 456 N LYS A 34 8.392 7.897 8.932 1.00 1.00 N ATOM 457 CA LYS A 34 9.553 7.462 8.166 1.00 1.00 C ATOM 458 C LYS A 34 9.221 7.421 6.678 1.00 1.00 C ATOM 459 O LYS A 34 8.175 6.909 6.281 1.00 1.00 O ATOM 460 CB LYS A 34 9.988 6.081 8.634 1.00 1.00 C ATOM 461 CG LYS A 34 11.055 6.180 9.717 1.00 1.00 C ATOM 462 CD LYS A 34 11.207 4.857 10.461 1.00 1.00 C ATOM 463 CE LYS A 34 12.668 4.575 10.797 1.00 1.00 C ATOM 464 NZ LYS A 34 13.474 4.364 9.560 1.00 1.00 N ATOM 0 H LYS A 34 7.593 7.265 8.885 1.00 1.00 H new ATOM 0 HA LYS A 34 10.365 8.171 8.325 1.00 1.00 H new ATOM 0 HB2 LYS A 34 9.126 5.535 9.017 1.00 1.00 H new ATOM 0 HB3 LYS A 34 10.375 5.512 7.789 1.00 1.00 H new ATOM 0 HG2 LYS A 34 12.008 6.460 9.268 1.00 1.00 H new ATOM 0 HG3 LYS A 34 10.790 6.969 10.421 1.00 1.00 H new ATOM 0 HD2 LYS A 34 10.619 4.884 11.379 1.00 1.00 H new ATOM 0 HD3 LYS A 34 10.809 4.046 9.851 1.00 1.00 H new ATOM 0 HE2 LYS A 34 13.081 5.408 11.366 1.00 1.00 H new ATOM 0 HE3 LYS A 34 12.734 3.692 11.432 1.00 1.00 H new ATOM 0 HZ1 LYS A 34 14.278 3.740 9.772 1.00 1.00 H new ATOM 0 HZ2 LYS A 34 12.879 3.925 8.828 1.00 1.00 H new ATOM 0 HZ3 LYS A 34 13.828 5.279 9.216 1.00 1.00 H new ATOM 478 N ARG A 35 10.118 7.959 5.859 1.00 1.00 N ATOM 479 CA ARG A 35 9.926 7.981 4.414 1.00 1.00 C ATOM 480 C ARG A 35 11.089 7.279 3.722 1.00 1.00 C ATOM 481 O ARG A 35 11.913 6.638 4.374 1.00 1.00 O ATOM 482 CB ARG A 35 9.818 9.423 3.926 1.00 1.00 C ATOM 483 CG ARG A 35 8.398 9.955 4.093 1.00 1.00 C ATOM 484 CD ARG A 35 8.403 11.422 4.515 1.00 1.00 C ATOM 485 NE ARG A 35 7.105 11.793 5.071 1.00 1.00 N ATOM 486 CZ ARG A 35 6.845 13.035 5.466 1.00 1.00 C ATOM 487 NH1 ARG A 35 7.771 13.976 5.358 1.00 1.00 N ATOM 488 NH2 ARG A 35 5.655 13.337 5.969 1.00 1.00 N ATOM 0 H ARG A 35 10.989 8.387 6.173 1.00 1.00 H new ATOM 0 HA ARG A 35 9.003 7.455 4.170 1.00 1.00 H new ATOM 0 HB2 ARG A 35 10.513 10.052 4.483 1.00 1.00 H new ATOM 0 HB3 ARG A 35 10.109 9.478 2.877 1.00 1.00 H new ATOM 0 HG2 ARG A 35 7.853 9.846 3.155 1.00 1.00 H new ATOM 0 HG3 ARG A 35 7.870 9.361 4.839 1.00 1.00 H new ATOM 0 HD2 ARG A 35 9.185 11.592 5.255 1.00 1.00 H new ATOM 0 HD3 ARG A 35 8.633 12.054 3.657 1.00 1.00 H new ATOM 0 HE ARG A 35 6.380 11.081 5.158 1.00 1.00 H new ATOM 0 HH11 ARG A 35 8.687 13.748 4.971 1.00 1.00 H new ATOM 0 HH12 ARG A 35 7.568 14.928 5.662 1.00 1.00 H new ATOM 0 HH21 ARG A 35 4.939 12.616 6.053 1.00 1.00 H new ATOM 0 HH22 ARG A 35 5.456 14.291 6.272 1.00 1.00 H new ATOM 502 N CYS A 36 11.150 7.395 2.400 1.00 1.00 N ATOM 503 CA CYS A 36 12.214 6.766 1.627 1.00 1.00 C ATOM 504 C CYS A 36 13.149 7.823 1.057 1.00 1.00 C ATOM 505 O CYS A 36 12.736 8.950 0.781 1.00 1.00 O ATOM 506 CB CYS A 36 11.616 5.929 0.501 1.00 1.00 C ATOM 507 SG CYS A 36 12.651 4.514 0.088 1.00 1.00 S ATOM 0 H CYS A 36 10.476 7.918 1.842 1.00 1.00 H new ATOM 0 HA CYS A 36 12.788 6.114 2.285 1.00 1.00 H new ATOM 0 HB2 CYS A 36 10.626 5.580 0.795 1.00 1.00 H new ATOM 0 HB3 CYS A 36 11.485 6.552 -0.383 1.00 1.00 H new ATOM 512 N ASP A 37 14.414 7.452 0.887 1.00 1.00 N ATOM 513 CA ASP A 37 15.421 8.364 0.354 1.00 1.00 C ATOM 514 C ASP A 37 15.358 8.396 -1.166 1.00 1.00 C ATOM 515 O ASP A 37 15.148 7.326 -1.775 1.00 0.00 O ATOM 516 CB ASP A 37 16.810 7.922 0.810 1.00 1.00 C ATOM 517 CG ASP A 37 17.148 8.544 2.159 1.00 1.00 C ATOM 518 OD1 ASP A 37 16.260 9.186 2.759 1.00 1.00 O ATOM 519 OD2 ASP A 37 18.300 8.389 2.614 1.00 1.00 O ATOM 520 OXT ASP A 37 15.519 9.490 -1.746 1.00 0.00 O ATOM 0 H ASP A 37 14.768 6.522 1.112 1.00 1.00 H new ATOM 0 HA ASP A 37 15.221 9.367 0.730 1.00 1.00 H new ATOM 0 HB2 ASP A 37 16.847 6.835 0.884 1.00 1.00 H new ATOM 0 HB3 ASP A 37 17.554 8.217 0.070 1.00 1.00 H new