USER MOD reduce.3.24.130724 H: found=0, std=0, add=170, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 170 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ARG N :NH3+ 141:sc= -0.105 (180deg=-0.831) USER MOD Single : A 7 ASN : amide:sc= -3.59! C(o=-3.6!,f=-14!) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0.129 USER MOD Single : A 13 ASN : amide:sc= -0.0249 X(o=-0.025,f=0) USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 ASN : amide:sc= -6.33 K(o=-6.3,f=-12!) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 145:sc= -0.47 (180deg=-1.84!) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 2.463 15.495 -6.534 1.00 0.00 N ATOM 2 CA ARG A 1 2.005 14.175 -7.040 1.00 0.00 C ATOM 3 C ARG A 1 0.482 14.115 -7.131 1.00 0.00 C ATOM 4 O ARG A 1 -0.222 14.821 -6.407 1.00 0.00 O ATOM 5 CB ARG A 1 2.520 13.084 -6.100 1.00 0.00 C ATOM 6 CG ARG A 1 2.006 13.213 -4.676 1.00 0.00 C ATOM 7 CD ARG A 1 3.002 12.656 -3.672 1.00 0.00 C ATOM 8 NE ARG A 1 2.469 11.500 -2.956 1.00 0.00 N ATOM 9 CZ ARG A 1 2.458 10.268 -3.454 1.00 0.00 C ATOM 10 NH1 ARG A 1 2.954 10.034 -4.661 1.00 0.00 N ATOM 11 NH2 ARG A 1 1.951 9.270 -2.745 1.00 0.00 N ATOM 0 H1 ARG A 1 3.268 15.359 -5.889 1.00 0.00 H new ATOM 0 H2 ARG A 1 2.757 16.091 -7.334 1.00 0.00 H new ATOM 0 H3 ARG A 1 1.685 15.960 -6.024 1.00 0.00 H new ATOM 0 HA ARG A 1 2.400 14.023 -8.044 1.00 0.00 H new ATOM 0 HB2 ARG A 1 2.230 12.110 -6.495 1.00 0.00 H new ATOM 0 HB3 ARG A 1 3.610 13.112 -6.088 1.00 0.00 H new ATOM 0 HG2 ARG A 1 1.810 14.262 -4.452 1.00 0.00 H new ATOM 0 HG3 ARG A 1 1.058 12.684 -4.581 1.00 0.00 H new ATOM 0 HD2 ARG A 1 3.918 12.371 -4.190 1.00 0.00 H new ATOM 0 HD3 ARG A 1 3.269 13.434 -2.957 1.00 0.00 H new ATOM 0 HE ARG A 1 2.084 11.646 -2.023 1.00 0.00 H new ATOM 0 HH11 ARG A 1 3.345 10.800 -5.209 1.00 0.00 H new ATOM 0 HH12 ARG A 1 2.945 9.088 -5.042 1.00 0.00 H new ATOM 0 HH21 ARG A 1 1.569 9.447 -1.816 1.00 0.00 H new ATOM 0 HH22 ARG A 1 1.943 8.325 -3.128 1.00 0.00 H new ATOM 27 N PRO A 2 -0.047 13.266 -8.028 1.00 0.00 N ATOM 28 CA PRO A 2 -1.489 13.114 -8.218 1.00 0.00 C ATOM 29 C PRO A 2 -2.121 12.191 -7.182 1.00 0.00 C ATOM 30 O PRO A 2 -1.427 11.430 -6.507 1.00 0.00 O ATOM 31 CB PRO A 2 -1.583 12.495 -9.609 1.00 0.00 C ATOM 32 CG PRO A 2 -0.337 11.689 -9.747 1.00 0.00 C ATOM 33 CD PRO A 2 0.723 12.390 -8.933 1.00 0.00 C ATOM 0 HA PRO A 2 -2.021 14.060 -8.111 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -2.471 11.871 -9.706 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -1.646 13.262 -10.381 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -0.492 10.672 -9.387 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -0.037 11.615 -10.792 1.00 0.00 H new ATOM 0 HD2 PRO A 2 1.335 11.680 -8.377 1.00 0.00 H new ATOM 0 HD3 PRO A 2 1.398 12.965 -9.567 1.00 0.00 H new ATOM 41 N GLU A 3 -3.443 12.258 -7.067 1.00 0.00 N ATOM 42 CA GLU A 3 -4.174 11.424 -6.120 1.00 0.00 C ATOM 43 C GLU A 3 -4.721 10.182 -6.814 1.00 0.00 C ATOM 44 O GLU A 3 -4.794 9.107 -6.220 1.00 0.00 O ATOM 45 CB GLU A 3 -5.316 12.218 -5.484 1.00 0.00 C ATOM 46 CG GLU A 3 -5.678 11.748 -4.084 1.00 0.00 C ATOM 47 CD GLU A 3 -4.869 12.444 -3.006 1.00 0.00 C ATOM 48 OE1 GLU A 3 -5.102 13.649 -2.773 1.00 0.00 O ATOM 49 OE2 GLU A 3 -4.003 11.784 -2.395 1.00 0.00 O ATOM 0 H GLU A 3 -4.031 12.882 -7.619 1.00 0.00 H new ATOM 0 HA GLU A 3 -3.486 11.109 -5.335 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -5.037 13.271 -5.444 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -6.197 12.146 -6.122 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -6.739 11.926 -3.908 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -5.519 10.672 -4.014 1.00 0.00 H new ATOM 56 N CYS A 4 -5.096 10.338 -8.080 1.00 0.00 N ATOM 57 CA CYS A 4 -5.627 9.228 -8.863 1.00 0.00 C ATOM 58 C CYS A 4 -4.810 9.032 -10.138 1.00 0.00 C ATOM 59 O CYS A 4 -3.818 9.727 -10.360 1.00 0.00 O ATOM 60 CB CYS A 4 -7.105 9.466 -9.202 1.00 0.00 C ATOM 61 SG CYS A 4 -7.398 10.635 -10.572 1.00 0.00 S ATOM 0 H CYS A 4 -5.042 11.222 -8.585 1.00 0.00 H new ATOM 0 HA CYS A 4 -5.553 8.320 -8.265 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -7.564 8.510 -9.455 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -7.612 9.837 -8.312 1.00 0.00 H new ATOM 66 N VAL A 5 -5.228 8.084 -10.969 1.00 0.00 N ATOM 67 CA VAL A 5 -4.525 7.805 -12.215 1.00 0.00 C ATOM 68 C VAL A 5 -5.498 7.467 -13.341 1.00 0.00 C ATOM 69 O VAL A 5 -5.586 8.190 -14.335 1.00 0.00 O ATOM 70 CB VAL A 5 -3.527 6.643 -12.048 1.00 0.00 C ATOM 71 CG1 VAL A 5 -2.788 6.377 -13.351 1.00 0.00 C ATOM 72 CG2 VAL A 5 -2.547 6.943 -10.923 1.00 0.00 C ATOM 0 H VAL A 5 -6.046 7.498 -10.803 1.00 0.00 H new ATOM 0 HA VAL A 5 -3.979 8.712 -12.476 1.00 0.00 H new ATOM 0 HB VAL A 5 -4.085 5.744 -11.787 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -2.088 5.553 -13.211 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -3.505 6.116 -14.129 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -2.240 7.271 -13.648 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -1.849 6.113 -10.818 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -1.995 7.854 -11.154 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -3.094 7.077 -9.990 1.00 0.00 H new ATOM 82 N LEU A 6 -6.218 6.359 -13.187 1.00 0.00 N ATOM 83 CA LEU A 6 -7.171 5.921 -14.194 1.00 0.00 C ATOM 84 C LEU A 6 -8.589 6.344 -13.836 1.00 0.00 C ATOM 85 O LEU A 6 -8.946 6.426 -12.662 1.00 0.00 O ATOM 86 CB LEU A 6 -7.106 4.405 -14.327 1.00 0.00 C ATOM 87 CG LEU A 6 -7.166 3.874 -15.733 1.00 0.00 C ATOM 88 CD1 LEU A 6 -6.083 4.531 -16.544 1.00 0.00 C ATOM 89 CD2 LEU A 6 -6.985 2.372 -15.712 1.00 0.00 C ATOM 0 H LEU A 6 -6.157 5.749 -12.372 1.00 0.00 H new ATOM 0 HA LEU A 6 -6.908 6.390 -15.142 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -6.182 4.057 -13.865 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -7.929 3.972 -13.759 1.00 0.00 H new ATOM 0 HG LEU A 6 -8.133 4.097 -16.183 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -6.115 4.155 -17.566 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -6.236 5.610 -16.549 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -5.111 4.305 -16.105 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -7.028 1.986 -16.730 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -6.018 2.128 -15.272 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -7.778 1.918 -15.118 1.00 0.00 H new ATOM 101 N ASN A 7 -9.404 6.593 -14.857 1.00 0.00 N ATOM 102 CA ASN A 7 -10.789 6.985 -14.640 1.00 0.00 C ATOM 103 C ASN A 7 -11.527 5.871 -13.909 1.00 0.00 C ATOM 104 O ASN A 7 -12.375 6.125 -13.052 1.00 0.00 O ATOM 105 CB ASN A 7 -11.477 7.285 -15.974 1.00 0.00 C ATOM 106 CG ASN A 7 -11.858 8.747 -16.114 1.00 0.00 C ATOM 107 OD1 ASN A 7 -12.201 9.408 -15.134 1.00 0.00 O ATOM 108 ND2 ASN A 7 -11.799 9.257 -17.338 1.00 0.00 N ATOM 0 H ASN A 7 -9.129 6.530 -15.837 1.00 0.00 H new ATOM 0 HA ASN A 7 -10.809 7.890 -14.032 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -10.814 7.006 -16.792 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -12.372 6.669 -16.065 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -12.044 10.235 -17.495 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -11.509 8.671 -18.121 1.00 0.00 H new ATOM 115 N SER A 8 -11.180 4.634 -14.249 1.00 0.00 N ATOM 116 CA SER A 8 -11.788 3.468 -13.627 1.00 0.00 C ATOM 117 C SER A 8 -11.598 3.500 -12.114 1.00 0.00 C ATOM 118 O SER A 8 -12.321 2.829 -11.377 1.00 0.00 O ATOM 119 CB SER A 8 -11.182 2.188 -14.202 1.00 0.00 C ATOM 120 OG SER A 8 -11.827 1.812 -15.407 1.00 0.00 O ATOM 0 H SER A 8 -10.478 4.415 -14.955 1.00 0.00 H new ATOM 0 HA SER A 8 -12.857 3.485 -13.841 1.00 0.00 H new ATOM 0 HB2 SER A 8 -10.118 2.337 -14.387 1.00 0.00 H new ATOM 0 HB3 SER A 8 -11.269 1.382 -13.473 1.00 0.00 H new ATOM 0 HG SER A 8 -11.419 0.991 -15.754 1.00 0.00 H new ATOM 126 N ASP A 9 -10.621 4.284 -11.650 1.00 0.00 N ATOM 127 CA ASP A 9 -10.345 4.400 -10.220 1.00 0.00 C ATOM 128 C ASP A 9 -11.641 4.550 -9.429 1.00 0.00 C ATOM 129 O ASP A 9 -11.836 3.899 -8.402 1.00 0.00 O ATOM 130 CB ASP A 9 -9.425 5.593 -9.950 1.00 0.00 C ATOM 131 CG ASP A 9 -10.075 6.918 -10.294 1.00 0.00 C ATOM 132 OD1 ASP A 9 -10.891 6.952 -11.239 1.00 0.00 O ATOM 133 OD2 ASP A 9 -9.766 7.923 -9.620 1.00 0.00 O ATOM 0 H ASP A 9 -10.011 4.845 -12.244 1.00 0.00 H new ATOM 0 HA ASP A 9 -9.845 3.487 -9.895 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -9.138 5.595 -8.899 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -8.509 5.480 -10.530 1.00 0.00 H new ATOM 138 N CYS A 10 -12.527 5.411 -9.922 1.00 0.00 N ATOM 139 CA CYS A 10 -13.810 5.651 -9.282 1.00 0.00 C ATOM 140 C CYS A 10 -14.941 5.159 -10.183 1.00 0.00 C ATOM 141 O CYS A 10 -14.737 4.932 -11.376 1.00 0.00 O ATOM 142 CB CYS A 10 -13.983 7.147 -9.010 1.00 0.00 C ATOM 143 SG CYS A 10 -12.439 8.044 -8.640 1.00 0.00 S ATOM 0 H CYS A 10 -12.375 5.957 -10.770 1.00 0.00 H new ATOM 0 HA CYS A 10 -13.842 5.108 -8.338 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -14.454 7.607 -9.879 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -14.668 7.272 -8.172 1.00 0.00 H new ATOM 148 N PRO A 11 -16.154 5.001 -9.634 1.00 0.00 N ATOM 149 CA PRO A 11 -17.324 4.551 -10.395 1.00 0.00 C ATOM 150 C PRO A 11 -17.445 5.259 -11.742 1.00 0.00 C ATOM 151 O PRO A 11 -16.950 6.373 -11.914 1.00 0.00 O ATOM 152 CB PRO A 11 -18.509 4.926 -9.485 1.00 0.00 C ATOM 153 CG PRO A 11 -17.915 5.744 -8.381 1.00 0.00 C ATOM 154 CD PRO A 11 -16.509 5.258 -8.239 1.00 0.00 C ATOM 0 HA PRO A 11 -17.271 3.489 -10.633 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -19.262 5.492 -10.033 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -19.002 4.036 -9.094 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -17.941 6.807 -8.622 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -18.471 5.614 -7.453 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -15.860 6.004 -7.780 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -16.444 4.359 -7.626 1.00 0.00 H new ATOM 162 N SER A 12 -18.107 4.608 -12.694 1.00 0.00 N ATOM 163 CA SER A 12 -18.293 5.176 -14.024 1.00 0.00 C ATOM 164 C SER A 12 -18.815 6.608 -13.937 1.00 0.00 C ATOM 165 O SER A 12 -18.445 7.464 -14.741 1.00 0.00 O ATOM 166 CB SER A 12 -19.262 4.316 -14.838 1.00 0.00 C ATOM 167 OG SER A 12 -19.295 2.985 -14.355 1.00 0.00 O ATOM 0 H SER A 12 -18.524 3.686 -12.568 1.00 0.00 H new ATOM 0 HA SER A 12 -17.324 5.192 -14.524 1.00 0.00 H new ATOM 0 HB2 SER A 12 -20.262 4.747 -14.792 1.00 0.00 H new ATOM 0 HB3 SER A 12 -18.962 4.318 -15.886 1.00 0.00 H new ATOM 0 HG SER A 12 -19.923 2.458 -14.892 1.00 0.00 H new ATOM 173 N ASN A 13 -19.677 6.858 -12.958 1.00 0.00 N ATOM 174 CA ASN A 13 -20.252 8.181 -12.764 1.00 0.00 C ATOM 175 C ASN A 13 -19.165 9.229 -12.561 1.00 0.00 C ATOM 176 O ASN A 13 -19.175 10.283 -13.198 1.00 0.00 O ATOM 177 CB ASN A 13 -21.199 8.176 -11.561 1.00 0.00 C ATOM 178 CG ASN A 13 -22.652 8.314 -11.969 1.00 0.00 C ATOM 179 OD1 ASN A 13 -23.374 9.168 -11.454 1.00 0.00 O ATOM 180 ND2 ASN A 13 -23.089 7.472 -12.899 1.00 0.00 N ATOM 0 H ASN A 13 -19.993 6.159 -12.286 1.00 0.00 H new ATOM 0 HA ASN A 13 -20.813 8.438 -13.663 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -21.068 7.249 -11.003 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -20.934 8.993 -10.890 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -24.058 7.518 -13.213 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -22.455 6.780 -13.299 1.00 0.00 H new ATOM 187 N GLN A 14 -18.232 8.932 -11.664 1.00 0.00 N ATOM 188 CA GLN A 14 -17.136 9.847 -11.367 1.00 0.00 C ATOM 189 C GLN A 14 -16.025 9.732 -12.406 1.00 0.00 C ATOM 190 O GLN A 14 -16.156 9.013 -13.396 1.00 0.00 O ATOM 191 CB GLN A 14 -16.574 9.565 -9.972 1.00 0.00 C ATOM 192 CG GLN A 14 -17.636 9.513 -8.886 1.00 0.00 C ATOM 193 CD GLN A 14 -17.805 10.840 -8.173 1.00 0.00 C ATOM 194 OE1 GLN A 14 -17.133 11.115 -7.179 1.00 0.00 O ATOM 195 NE2 GLN A 14 -18.708 11.672 -8.678 1.00 0.00 N ATOM 0 H GLN A 14 -18.212 8.064 -11.129 1.00 0.00 H new ATOM 0 HA GLN A 14 -17.530 10.863 -11.398 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -16.039 8.616 -9.990 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -15.846 10.336 -9.720 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -18.588 9.218 -9.327 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -17.370 8.745 -8.159 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -19.243 11.404 -9.504 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -18.866 12.580 -8.240 1.00 0.00 H new ATOM 204 N ALA A 15 -14.931 10.450 -12.171 1.00 0.00 N ATOM 205 CA ALA A 15 -13.794 10.436 -13.082 1.00 0.00 C ATOM 206 C ALA A 15 -12.531 10.929 -12.388 1.00 0.00 C ATOM 207 O ALA A 15 -12.487 11.044 -11.163 1.00 0.00 O ATOM 208 CB ALA A 15 -14.091 11.288 -14.307 1.00 0.00 C ATOM 0 H ALA A 15 -14.809 11.050 -11.355 1.00 0.00 H new ATOM 0 HA ALA A 15 -13.625 9.407 -13.400 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -13.234 11.269 -14.980 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -14.966 10.891 -14.823 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -14.287 12.315 -13.997 1.00 0.00 H new ATOM 214 N CYS A 16 -11.505 11.220 -13.177 1.00 0.00 N ATOM 215 CA CYS A 16 -10.240 11.705 -12.636 1.00 0.00 C ATOM 216 C CYS A 16 -9.987 13.148 -13.059 1.00 0.00 C ATOM 217 O CYS A 16 -9.408 13.405 -14.114 1.00 0.00 O ATOM 218 CB CYS A 16 -9.083 10.814 -13.095 1.00 0.00 C ATOM 219 SG CYS A 16 -8.559 9.580 -11.861 1.00 0.00 S ATOM 0 H CYS A 16 -11.523 11.129 -14.193 1.00 0.00 H new ATOM 0 HA CYS A 16 -10.303 11.669 -11.548 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -9.377 10.297 -14.008 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -8.231 11.445 -13.347 1.00 0.00 H new ATOM 224 N VAL A 17 -10.425 14.087 -12.226 1.00 0.00 N ATOM 225 CA VAL A 17 -10.249 15.506 -12.508 1.00 0.00 C ATOM 226 C VAL A 17 -9.078 16.076 -11.715 1.00 0.00 C ATOM 227 O VAL A 17 -8.889 15.744 -10.544 1.00 0.00 O ATOM 228 CB VAL A 17 -11.521 16.308 -12.172 1.00 0.00 C ATOM 229 CG1 VAL A 17 -11.314 17.788 -12.462 1.00 0.00 C ATOM 230 CG2 VAL A 17 -12.714 15.769 -12.945 1.00 0.00 C ATOM 0 H VAL A 17 -10.905 13.889 -11.348 1.00 0.00 H new ATOM 0 HA VAL A 17 -10.045 15.597 -13.575 1.00 0.00 H new ATOM 0 HB VAL A 17 -11.726 16.195 -11.107 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -12.223 18.337 -12.218 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -10.489 18.165 -11.857 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -11.081 17.923 -13.518 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -13.602 16.349 -12.694 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -12.520 15.847 -14.015 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -12.876 14.724 -12.681 1.00 0.00 H new ATOM 240 N ASN A 18 -8.293 16.934 -12.361 1.00 0.00 N ATOM 241 CA ASN A 18 -7.137 17.556 -11.718 1.00 0.00 C ATOM 242 C ASN A 18 -6.354 16.544 -10.886 1.00 0.00 C ATOM 243 O ASN A 18 -6.091 16.765 -9.704 1.00 0.00 O ATOM 244 CB ASN A 18 -7.586 18.724 -10.837 1.00 0.00 C ATOM 245 CG ASN A 18 -8.430 18.275 -9.661 1.00 0.00 C ATOM 246 OD1 ASN A 18 -9.605 17.941 -9.819 1.00 0.00 O ATOM 247 ND2 ASN A 18 -7.837 18.265 -8.473 1.00 0.00 N ATOM 0 H ASN A 18 -8.436 17.215 -13.331 1.00 0.00 H new ATOM 0 HA ASN A 18 -6.479 17.931 -12.502 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -6.708 19.255 -10.468 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -8.156 19.431 -11.440 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -8.357 17.973 -7.646 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -6.861 18.550 -8.388 1.00 0.00 H new ATOM 254 N GLN A 19 -5.981 15.434 -11.515 1.00 0.00 N ATOM 255 CA GLN A 19 -5.229 14.391 -10.841 1.00 0.00 C ATOM 256 C GLN A 19 -5.925 13.960 -9.554 1.00 0.00 C ATOM 257 O GLN A 19 -5.281 13.501 -8.611 1.00 0.00 O ATOM 258 CB GLN A 19 -3.821 14.889 -10.537 1.00 0.00 C ATOM 259 CG GLN A 19 -2.977 15.125 -11.780 1.00 0.00 C ATOM 260 CD GLN A 19 -2.250 16.454 -11.747 1.00 0.00 C ATOM 261 OE1 GLN A 19 -2.660 17.415 -12.399 1.00 0.00 O ATOM 262 NE2 GLN A 19 -1.165 16.517 -10.985 1.00 0.00 N ATOM 0 H GLN A 19 -6.190 15.237 -12.494 1.00 0.00 H new ATOM 0 HA GLN A 19 -5.172 13.524 -11.499 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -3.888 15.818 -9.971 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -3.318 14.163 -9.899 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -2.249 14.319 -11.879 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -3.617 15.087 -12.662 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -0.861 15.696 -10.462 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -0.635 17.386 -10.923 1.00 0.00 H new ATOM 271 N LYS A 20 -7.246 14.109 -9.525 1.00 0.00 N ATOM 272 CA LYS A 20 -8.031 13.733 -8.356 1.00 0.00 C ATOM 273 C LYS A 20 -9.394 13.190 -8.771 1.00 0.00 C ATOM 274 O LYS A 20 -9.952 13.595 -9.791 1.00 0.00 O ATOM 275 CB LYS A 20 -8.208 14.935 -7.426 1.00 0.00 C ATOM 276 CG LYS A 20 -7.346 14.868 -6.176 1.00 0.00 C ATOM 277 CD LYS A 20 -7.486 16.124 -5.334 1.00 0.00 C ATOM 278 CE LYS A 20 -6.138 16.597 -4.812 1.00 0.00 C ATOM 279 NZ LYS A 20 -5.113 16.646 -5.889 1.00 0.00 N ATOM 0 H LYS A 20 -7.794 14.487 -10.298 1.00 0.00 H new ATOM 0 HA LYS A 20 -7.493 12.948 -7.824 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -7.969 15.846 -7.974 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -9.255 15.005 -7.132 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -7.630 13.998 -5.583 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -6.302 14.734 -6.460 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -7.944 16.914 -5.930 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -8.154 15.929 -4.495 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -6.247 17.587 -4.369 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -5.801 15.929 -4.020 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -4.472 17.448 -5.722 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -4.567 15.761 -5.889 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -5.582 16.764 -6.810 1.00 0.00 H new ATOM 293 N CYS A 21 -9.925 12.269 -7.974 1.00 0.00 N ATOM 294 CA CYS A 21 -11.223 11.668 -8.258 1.00 0.00 C ATOM 295 C CYS A 21 -12.327 12.722 -8.255 1.00 0.00 C ATOM 296 O CYS A 21 -12.502 13.452 -7.280 1.00 0.00 O ATOM 297 CB CYS A 21 -11.539 10.578 -7.231 1.00 0.00 C ATOM 298 SG CYS A 21 -13.070 9.653 -7.575 1.00 0.00 S ATOM 0 H CYS A 21 -9.476 11.922 -7.126 1.00 0.00 H new ATOM 0 HA CYS A 21 -11.178 11.221 -9.251 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -10.705 9.877 -7.192 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -11.617 11.035 -6.245 1.00 0.00 H new ATOM 303 N ARG A 22 -13.067 12.795 -9.357 1.00 0.00 N ATOM 304 CA ARG A 22 -14.157 13.757 -9.492 1.00 0.00 C ATOM 305 C ARG A 22 -14.880 13.566 -10.822 1.00 0.00 C ATOM 306 O ARG A 22 -14.307 13.053 -11.781 1.00 0.00 O ATOM 307 CB ARG A 22 -13.621 15.186 -9.390 1.00 0.00 C ATOM 308 CG ARG A 22 -14.367 16.048 -8.384 1.00 0.00 C ATOM 309 CD ARG A 22 -13.589 17.307 -8.040 1.00 0.00 C ATOM 310 NE ARG A 22 -14.467 18.398 -7.626 1.00 0.00 N ATOM 311 CZ ARG A 22 -14.026 19.571 -7.184 1.00 0.00 C ATOM 312 NH1 ARG A 22 -12.723 19.804 -7.098 1.00 0.00 N ATOM 313 NH2 ARG A 22 -14.888 20.514 -6.825 1.00 0.00 N ATOM 0 H ARG A 22 -12.931 12.197 -10.172 1.00 0.00 H new ATOM 0 HA ARG A 22 -14.866 13.586 -8.682 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -12.567 15.151 -9.114 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -13.678 15.657 -10.371 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -15.341 16.321 -8.790 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -14.550 15.473 -7.476 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -12.881 17.088 -7.241 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -13.005 17.620 -8.906 1.00 0.00 H new ATOM 0 HE ARG A 22 -15.475 18.251 -7.679 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -12.057 19.082 -7.372 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -12.387 20.705 -6.758 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -15.891 20.339 -6.888 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -14.548 21.414 -6.486 1.00 0.00 H new ATOM 327 N ASP A 23 -16.141 13.983 -10.872 1.00 0.00 N ATOM 328 CA ASP A 23 -16.939 13.857 -12.083 1.00 0.00 C ATOM 329 C ASP A 23 -16.263 14.564 -13.255 1.00 0.00 C ATOM 330 O ASP A 23 -15.478 15.492 -13.061 1.00 0.00 O ATOM 331 CB ASP A 23 -18.334 14.438 -11.854 1.00 0.00 C ATOM 332 CG ASP A 23 -18.288 15.851 -11.306 1.00 0.00 C ATOM 333 OD1 ASP A 23 -17.180 16.420 -11.220 1.00 0.00 O ATOM 334 OD2 ASP A 23 -19.362 16.390 -10.965 1.00 0.00 O ATOM 0 H ASP A 23 -16.631 14.411 -10.087 1.00 0.00 H new ATOM 0 HA ASP A 23 -17.028 12.798 -12.327 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -18.885 14.433 -12.794 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -18.881 13.800 -11.160 1.00 0.00 H new ATOM 339 N PRO A 24 -16.559 14.131 -14.493 1.00 0.00 N ATOM 340 CA PRO A 24 -15.976 14.725 -15.698 1.00 0.00 C ATOM 341 C PRO A 24 -16.564 16.096 -16.013 1.00 0.00 C ATOM 342 O PRO A 24 -16.031 17.101 -15.496 1.00 0.00 O ATOM 343 CB PRO A 24 -16.336 13.724 -16.796 1.00 0.00 C ATOM 344 CG PRO A 24 -17.584 13.070 -16.313 1.00 0.00 C ATOM 345 CD PRO A 24 -17.485 13.027 -14.813 1.00 0.00 C ATOM 346 OXT PRO A 24 -17.551 16.155 -16.777 1.00 0.00 O ATOM 0 HA PRO A 24 -14.905 14.894 -15.591 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -16.495 14.224 -17.752 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -15.539 12.996 -16.945 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -18.464 13.631 -16.629 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -17.681 12.066 -16.725 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -18.458 13.171 -14.343 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -17.101 12.068 -14.464 1.00 0.00 H new TER 354 PRO A 24