USER MOD reduce.3.24.130724 H: found=0, std=0, add=170, rem=0, adj=2 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 ASN : amide:sc= -4.99! C(o=-5!,f=-7.9!) USER MOD Single : A 8 SER OG : rot -41:sc= 0.00307 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 GLN : amide:sc= -0.112 K(o=-0.11,f=-1.2) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=-0.2) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 1.674 12.294 -4.370 1.00 0.00 N ATOM 2 CA ARG A 1 0.636 11.301 -3.992 1.00 0.00 C ATOM 3 C ARG A 1 -0.748 11.740 -4.463 1.00 0.00 C ATOM 4 O ARG A 1 -1.482 12.401 -3.728 1.00 0.00 O ATOM 5 CB ARG A 1 0.650 11.140 -2.471 1.00 0.00 C ATOM 6 CG ARG A 1 0.915 9.716 -2.013 1.00 0.00 C ATOM 7 CD ARG A 1 1.044 9.631 -0.500 1.00 0.00 C ATOM 8 NE ARG A 1 2.026 10.578 0.020 1.00 0.00 N ATOM 9 CZ ARG A 1 2.197 10.822 1.316 1.00 0.00 C ATOM 10 NH1 ARG A 1 1.456 10.191 2.215 1.00 0.00 N ATOM 11 NH2 ARG A 1 3.112 11.697 1.714 1.00 0.00 N ATOM 0 H1 ARG A 1 2.604 11.968 -4.037 1.00 0.00 H new ATOM 0 H2 ARG A 1 1.694 12.398 -5.405 1.00 0.00 H new ATOM 0 H3 ARG A 1 1.452 13.212 -3.934 1.00 0.00 H new ATOM 0 HA ARG A 1 0.858 10.349 -4.475 1.00 0.00 H new ATOM 0 HB2 ARG A 1 1.413 11.796 -2.052 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -0.309 11.469 -2.070 1.00 0.00 H new ATOM 0 HG2 ARG A 1 0.104 9.069 -2.347 1.00 0.00 H new ATOM 0 HG3 ARG A 1 1.829 9.347 -2.478 1.00 0.00 H new ATOM 0 HD2 ARG A 1 0.074 9.826 -0.042 1.00 0.00 H new ATOM 0 HD3 ARG A 1 1.332 8.618 -0.217 1.00 0.00 H new ATOM 0 HE ARG A 1 2.613 11.080 -0.647 1.00 0.00 H new ATOM 0 HH11 ARG A 1 0.753 9.517 1.914 1.00 0.00 H new ATOM 0 HH12 ARG A 1 1.589 10.380 3.209 1.00 0.00 H new ATOM 0 HH21 ARG A 1 3.686 12.184 1.025 1.00 0.00 H new ATOM 0 HH22 ARG A 1 3.242 11.883 2.709 1.00 0.00 H new ATOM 27 N PRO A 2 -1.123 11.375 -5.700 1.00 0.00 N ATOM 28 CA PRO A 2 -2.425 11.732 -6.268 1.00 0.00 C ATOM 29 C PRO A 2 -3.559 10.903 -5.675 1.00 0.00 C ATOM 30 O PRO A 2 -3.334 9.812 -5.150 1.00 0.00 O ATOM 31 CB PRO A 2 -2.254 11.419 -7.754 1.00 0.00 C ATOM 32 CG PRO A 2 -1.245 10.324 -7.790 1.00 0.00 C ATOM 33 CD PRO A 2 -0.306 10.584 -6.642 1.00 0.00 C ATOM 0 HA PRO A 2 -2.694 12.768 -6.064 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -3.196 11.106 -8.205 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -1.911 12.293 -8.307 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -1.723 9.350 -7.689 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -0.709 10.319 -8.739 1.00 0.00 H new ATOM 0 HD2 PRO A 2 0.042 9.655 -6.190 1.00 0.00 H new ATOM 0 HD3 PRO A 2 0.579 11.133 -6.964 1.00 0.00 H new ATOM 41 N GLU A 3 -4.778 11.426 -5.761 1.00 0.00 N ATOM 42 CA GLU A 3 -5.945 10.731 -5.230 1.00 0.00 C ATOM 43 C GLU A 3 -6.615 9.881 -6.306 1.00 0.00 C ATOM 44 O GLU A 3 -7.338 8.933 -5.998 1.00 0.00 O ATOM 45 CB GLU A 3 -6.948 11.737 -4.661 1.00 0.00 C ATOM 46 CG GLU A 3 -7.236 11.536 -3.182 1.00 0.00 C ATOM 47 CD GLU A 3 -8.569 10.859 -2.934 1.00 0.00 C ATOM 48 OE1 GLU A 3 -9.443 10.925 -3.824 1.00 0.00 O ATOM 49 OE2 GLU A 3 -8.740 10.263 -1.850 1.00 0.00 O ATOM 0 H GLU A 3 -4.983 12.327 -6.193 1.00 0.00 H new ATOM 0 HA GLU A 3 -5.608 10.070 -4.431 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -6.565 12.746 -4.815 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -7.882 11.662 -5.218 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -6.441 10.937 -2.739 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -7.225 12.503 -2.679 1.00 0.00 H new ATOM 56 N CYS A 4 -6.375 10.226 -7.567 1.00 0.00 N ATOM 57 CA CYS A 4 -6.959 9.491 -8.684 1.00 0.00 C ATOM 58 C CYS A 4 -5.965 9.370 -9.835 1.00 0.00 C ATOM 59 O CYS A 4 -5.030 10.163 -9.952 1.00 0.00 O ATOM 60 CB CYS A 4 -8.240 10.189 -9.161 1.00 0.00 C ATOM 61 SG CYS A 4 -8.874 9.611 -10.772 1.00 0.00 S ATOM 0 H CYS A 4 -5.781 11.009 -7.841 1.00 0.00 H new ATOM 0 HA CYS A 4 -7.207 8.486 -8.342 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -9.016 10.046 -8.409 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -8.051 11.261 -9.224 1.00 0.00 H new ATOM 66 N VAL A 5 -6.185 8.375 -10.687 1.00 0.00 N ATOM 67 CA VAL A 5 -5.325 8.144 -11.840 1.00 0.00 C ATOM 68 C VAL A 5 -6.165 7.946 -13.098 1.00 0.00 C ATOM 69 O VAL A 5 -6.234 8.827 -13.954 1.00 0.00 O ATOM 70 CB VAL A 5 -4.420 6.913 -11.634 1.00 0.00 C ATOM 71 CG1 VAL A 5 -3.544 6.682 -12.856 1.00 0.00 C ATOM 72 CG2 VAL A 5 -3.570 7.080 -10.384 1.00 0.00 C ATOM 0 H VAL A 5 -6.956 7.713 -10.599 1.00 0.00 H new ATOM 0 HA VAL A 5 -4.692 9.024 -11.955 1.00 0.00 H new ATOM 0 HB VAL A 5 -5.055 6.037 -11.501 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -2.913 5.809 -12.691 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -4.174 6.514 -13.729 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -2.916 7.557 -13.024 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -2.937 6.202 -10.254 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -2.944 7.966 -10.486 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -4.219 7.192 -9.515 1.00 0.00 H new ATOM 82 N LEU A 6 -6.807 6.787 -13.197 1.00 0.00 N ATOM 83 CA LEU A 6 -7.649 6.471 -14.338 1.00 0.00 C ATOM 84 C LEU A 6 -9.094 6.877 -14.070 1.00 0.00 C ATOM 85 O LEU A 6 -9.534 6.919 -12.921 1.00 0.00 O ATOM 86 CB LEU A 6 -7.582 4.974 -14.624 1.00 0.00 C ATOM 87 CG LEU A 6 -7.810 4.574 -16.055 1.00 0.00 C ATOM 88 CD1 LEU A 6 -6.843 5.323 -16.930 1.00 0.00 C ATOM 89 CD2 LEU A 6 -7.614 3.080 -16.192 1.00 0.00 C ATOM 0 H LEU A 6 -6.758 6.049 -12.495 1.00 0.00 H new ATOM 0 HA LEU A 6 -7.287 7.027 -15.203 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -6.603 4.607 -14.315 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -8.322 4.470 -14.003 1.00 0.00 H new ATOM 0 HG LEU A 6 -8.826 4.820 -16.362 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -7.000 5.040 -17.971 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -7.005 6.395 -16.817 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -5.822 5.078 -16.637 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -7.778 2.785 -17.228 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -6.598 2.818 -15.897 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -8.324 2.559 -15.550 1.00 0.00 H new ATOM 101 N ASN A 7 -9.832 7.162 -15.135 1.00 0.00 N ATOM 102 CA ASN A 7 -11.229 7.549 -15.006 1.00 0.00 C ATOM 103 C ASN A 7 -12.011 6.456 -14.285 1.00 0.00 C ATOM 104 O ASN A 7 -12.657 6.703 -13.264 1.00 0.00 O ATOM 105 CB ASN A 7 -11.832 7.809 -16.390 1.00 0.00 C ATOM 106 CG ASN A 7 -13.332 8.030 -16.347 1.00 0.00 C ATOM 107 OD1 ASN A 7 -14.089 7.142 -15.954 1.00 0.00 O ATOM 108 ND2 ASN A 7 -13.768 9.215 -16.757 1.00 0.00 N ATOM 0 H ASN A 7 -9.487 7.132 -16.094 1.00 0.00 H new ATOM 0 HA ASN A 7 -11.289 8.466 -14.420 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -11.353 8.683 -16.831 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -11.613 6.963 -17.041 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -14.767 9.420 -16.755 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -13.104 9.921 -17.074 1.00 0.00 H new ATOM 115 N SER A 8 -11.935 5.241 -14.817 1.00 0.00 N ATOM 116 CA SER A 8 -12.625 4.104 -14.222 1.00 0.00 C ATOM 117 C SER A 8 -12.113 3.832 -12.810 1.00 0.00 C ATOM 118 O SER A 8 -12.766 3.141 -12.027 1.00 0.00 O ATOM 119 CB SER A 8 -12.445 2.858 -15.091 1.00 0.00 C ATOM 120 OG SER A 8 -13.437 1.887 -14.804 1.00 0.00 O ATOM 0 H SER A 8 -11.403 5.019 -15.658 1.00 0.00 H new ATOM 0 HA SER A 8 -13.686 4.347 -14.163 1.00 0.00 H new ATOM 0 HB2 SER A 8 -12.497 3.135 -16.144 1.00 0.00 H new ATOM 0 HB3 SER A 8 -11.456 2.433 -14.922 1.00 0.00 H new ATOM 0 HG SER A 8 -13.578 1.840 -13.835 1.00 0.00 H new ATOM 126 N ASP A 9 -10.942 4.379 -12.486 1.00 0.00 N ATOM 127 CA ASP A 9 -10.349 4.190 -11.168 1.00 0.00 C ATOM 128 C ASP A 9 -11.364 4.466 -10.064 1.00 0.00 C ATOM 129 O ASP A 9 -11.357 3.804 -9.026 1.00 0.00 O ATOM 130 CB ASP A 9 -9.131 5.100 -10.996 1.00 0.00 C ATOM 131 CG ASP A 9 -8.148 4.565 -9.974 1.00 0.00 C ATOM 132 OD1 ASP A 9 -8.589 3.870 -9.034 1.00 0.00 O ATOM 133 OD2 ASP A 9 -6.938 4.839 -10.114 1.00 0.00 O ATOM 0 H ASP A 9 -10.388 4.956 -13.119 1.00 0.00 H new ATOM 0 HA ASP A 9 -10.032 3.150 -11.090 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -8.627 5.213 -11.956 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -9.463 6.093 -10.692 1.00 0.00 H new ATOM 138 N CYS A 10 -12.237 5.445 -10.289 1.00 0.00 N ATOM 139 CA CYS A 10 -13.250 5.795 -9.307 1.00 0.00 C ATOM 140 C CYS A 10 -14.565 5.083 -9.621 1.00 0.00 C ATOM 141 O CYS A 10 -14.652 4.319 -10.581 1.00 0.00 O ATOM 142 CB CYS A 10 -13.463 7.311 -9.282 1.00 0.00 C ATOM 143 SG CYS A 10 -12.002 8.302 -9.741 1.00 0.00 S ATOM 0 H CYS A 10 -12.260 6.006 -11.141 1.00 0.00 H new ATOM 0 HA CYS A 10 -12.906 5.473 -8.324 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -14.279 7.559 -9.960 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -13.781 7.602 -8.281 1.00 0.00 H new ATOM 148 N PRO A 11 -15.609 5.320 -8.809 1.00 0.00 N ATOM 149 CA PRO A 11 -16.915 4.700 -8.993 1.00 0.00 C ATOM 150 C PRO A 11 -17.841 5.531 -9.875 1.00 0.00 C ATOM 151 O PRO A 11 -17.474 6.613 -10.334 1.00 0.00 O ATOM 152 CB PRO A 11 -17.442 4.645 -7.565 1.00 0.00 C ATOM 153 CG PRO A 11 -16.874 5.862 -6.907 1.00 0.00 C ATOM 154 CD PRO A 11 -15.599 6.208 -7.636 1.00 0.00 C ATOM 0 HA PRO A 11 -16.856 3.734 -9.495 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -18.532 4.655 -7.544 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -17.122 3.734 -7.059 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -17.581 6.690 -6.954 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -16.675 5.672 -5.852 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -15.579 7.257 -7.930 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -14.722 6.035 -7.012 1.00 0.00 H new ATOM 162 N SER A 12 -19.047 5.018 -10.102 1.00 0.00 N ATOM 163 CA SER A 12 -20.037 5.709 -10.923 1.00 0.00 C ATOM 164 C SER A 12 -19.424 6.207 -12.228 1.00 0.00 C ATOM 165 O SER A 12 -19.846 7.227 -12.774 1.00 0.00 O ATOM 166 CB SER A 12 -20.638 6.883 -10.149 1.00 0.00 C ATOM 167 OG SER A 12 -21.993 7.091 -10.507 1.00 0.00 O ATOM 0 H SER A 12 -19.363 4.123 -9.728 1.00 0.00 H new ATOM 0 HA SER A 12 -20.825 4.997 -11.167 1.00 0.00 H new ATOM 0 HB2 SER A 12 -20.567 6.691 -9.078 1.00 0.00 H new ATOM 0 HB3 SER A 12 -20.063 7.787 -10.349 1.00 0.00 H new ATOM 0 HG SER A 12 -22.354 7.846 -9.997 1.00 0.00 H new ATOM 173 N ASN A 13 -18.430 5.480 -12.726 1.00 0.00 N ATOM 174 CA ASN A 13 -17.763 5.848 -13.969 1.00 0.00 C ATOM 175 C ASN A 13 -17.297 7.301 -13.928 1.00 0.00 C ATOM 176 O ASN A 13 -17.196 7.960 -14.963 1.00 0.00 O ATOM 177 CB ASN A 13 -18.704 5.636 -15.157 1.00 0.00 C ATOM 178 CG ASN A 13 -18.017 4.957 -16.326 1.00 0.00 C ATOM 179 OD1 ASN A 13 -17.710 3.767 -16.274 1.00 0.00 O ATOM 180 ND2 ASN A 13 -17.773 5.715 -17.389 1.00 0.00 N ATOM 0 H ASN A 13 -18.069 4.633 -12.288 1.00 0.00 H new ATOM 0 HA ASN A 13 -16.888 5.208 -14.087 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -19.555 5.033 -14.840 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -19.098 6.599 -15.481 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -17.313 5.314 -18.207 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -18.045 6.698 -17.388 1.00 0.00 H new ATOM 187 N GLN A 14 -17.012 7.793 -12.726 1.00 0.00 N ATOM 188 CA GLN A 14 -16.554 9.168 -12.552 1.00 0.00 C ATOM 189 C GLN A 14 -15.365 9.463 -13.458 1.00 0.00 C ATOM 190 O GLN A 14 -14.965 8.624 -14.262 1.00 0.00 O ATOM 191 CB GLN A 14 -16.175 9.419 -11.092 1.00 0.00 C ATOM 192 CG GLN A 14 -17.333 9.916 -10.243 1.00 0.00 C ATOM 193 CD GLN A 14 -17.066 9.787 -8.757 1.00 0.00 C ATOM 194 OE1 GLN A 14 -15.919 9.658 -8.330 1.00 0.00 O ATOM 195 NE2 GLN A 14 -18.128 9.821 -7.961 1.00 0.00 N ATOM 0 H GLN A 14 -17.090 7.261 -11.859 1.00 0.00 H new ATOM 0 HA GLN A 14 -17.370 9.836 -12.827 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -15.789 8.495 -10.661 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -15.367 10.150 -11.055 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -17.532 10.960 -10.483 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -18.232 9.354 -10.497 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -19.061 9.930 -8.359 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -18.011 9.739 -6.951 1.00 0.00 H new ATOM 204 N ALA A 15 -14.804 10.660 -13.326 1.00 0.00 N ATOM 205 CA ALA A 15 -13.662 11.059 -14.140 1.00 0.00 C ATOM 206 C ALA A 15 -12.489 11.493 -13.268 1.00 0.00 C ATOM 207 O ALA A 15 -12.661 11.815 -12.093 1.00 0.00 O ATOM 208 CB ALA A 15 -14.058 12.180 -15.090 1.00 0.00 C ATOM 0 H ALA A 15 -15.121 11.369 -12.665 1.00 0.00 H new ATOM 0 HA ALA A 15 -13.345 10.195 -14.725 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -13.196 12.468 -15.692 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -14.859 11.836 -15.745 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -14.403 13.039 -14.515 1.00 0.00 H new ATOM 214 N CYS A 16 -11.295 11.500 -13.852 1.00 0.00 N ATOM 215 CA CYS A 16 -10.092 11.898 -13.131 1.00 0.00 C ATOM 216 C CYS A 16 -9.728 13.345 -13.451 1.00 0.00 C ATOM 217 O CYS A 16 -9.369 13.670 -14.582 1.00 0.00 O ATOM 218 CB CYS A 16 -8.929 10.971 -13.491 1.00 0.00 C ATOM 219 SG CYS A 16 -7.771 10.657 -12.119 1.00 0.00 S ATOM 0 H CYS A 16 -11.135 11.234 -14.824 1.00 0.00 H new ATOM 0 HA CYS A 16 -10.289 11.819 -12.062 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -9.332 10.019 -13.837 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -8.378 11.405 -14.325 1.00 0.00 H new ATOM 224 N VAL A 17 -9.830 14.212 -12.448 1.00 0.00 N ATOM 225 CA VAL A 17 -9.518 15.625 -12.626 1.00 0.00 C ATOM 226 C VAL A 17 -8.536 16.112 -11.566 1.00 0.00 C ATOM 227 O VAL A 17 -8.756 15.926 -10.370 1.00 0.00 O ATOM 228 CB VAL A 17 -10.791 16.491 -12.566 1.00 0.00 C ATOM 229 CG1 VAL A 17 -10.472 17.939 -12.904 1.00 0.00 C ATOM 230 CG2 VAL A 17 -11.855 15.939 -13.502 1.00 0.00 C ATOM 0 H VAL A 17 -10.126 13.961 -11.505 1.00 0.00 H new ATOM 0 HA VAL A 17 -9.062 15.726 -13.611 1.00 0.00 H new ATOM 0 HB VAL A 17 -11.181 16.459 -11.549 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -11.384 18.533 -12.856 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -9.747 18.328 -12.189 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -10.055 17.995 -13.910 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -12.747 16.563 -13.447 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -11.476 15.938 -14.524 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -12.106 14.920 -13.207 1.00 0.00 H new ATOM 240 N ASN A 18 -7.453 16.736 -12.013 1.00 0.00 N ATOM 241 CA ASN A 18 -6.440 17.248 -11.099 1.00 0.00 C ATOM 242 C ASN A 18 -5.970 16.154 -10.146 1.00 0.00 C ATOM 243 O ASN A 18 -6.147 16.257 -8.932 1.00 0.00 O ATOM 244 CB ASN A 18 -6.994 18.431 -10.303 1.00 0.00 C ATOM 245 CG ASN A 18 -5.956 19.510 -10.070 1.00 0.00 C ATOM 246 OD1 ASN A 18 -4.817 19.223 -9.701 1.00 0.00 O ATOM 247 ND2 ASN A 18 -6.345 20.761 -10.284 1.00 0.00 N ATOM 0 H ASN A 18 -7.254 16.899 -13.000 1.00 0.00 H new ATOM 0 HA ASN A 18 -5.587 17.584 -11.689 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -7.844 18.858 -10.836 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -7.366 18.076 -9.342 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -5.690 21.530 -10.143 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -7.299 20.953 -10.589 1.00 0.00 H new ATOM 254 N GLN A 19 -5.369 15.106 -10.706 1.00 0.00 N ATOM 255 CA GLN A 19 -4.867 13.983 -9.913 1.00 0.00 C ATOM 256 C GLN A 19 -5.861 13.582 -8.824 1.00 0.00 C ATOM 257 O GLN A 19 -5.470 13.132 -7.747 1.00 0.00 O ATOM 258 CB GLN A 19 -3.514 14.331 -9.285 1.00 0.00 C ATOM 259 CG GLN A 19 -3.381 15.789 -8.875 1.00 0.00 C ATOM 260 CD GLN A 19 -2.000 16.124 -8.348 1.00 0.00 C ATOM 261 OE1 GLN A 19 -1.287 16.949 -8.921 1.00 0.00 O ATOM 262 NE2 GLN A 19 -1.614 15.485 -7.249 1.00 0.00 N ATOM 0 H GLN A 19 -5.217 15.010 -11.710 1.00 0.00 H new ATOM 0 HA GLN A 19 -4.739 13.135 -10.586 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -3.359 13.702 -8.409 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -2.723 14.090 -9.995 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -3.603 16.425 -9.732 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -4.123 16.016 -8.109 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -2.237 14.809 -6.807 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -0.695 15.670 -6.848 1.00 0.00 H new ATOM 271 N LYS A 20 -7.148 13.746 -9.116 1.00 0.00 N ATOM 272 CA LYS A 20 -8.198 13.400 -8.165 1.00 0.00 C ATOM 273 C LYS A 20 -9.522 13.157 -8.885 1.00 0.00 C ATOM 274 O LYS A 20 -9.836 13.824 -9.870 1.00 0.00 O ATOM 275 CB LYS A 20 -8.363 14.511 -7.127 1.00 0.00 C ATOM 276 CG LYS A 20 -9.538 14.297 -6.188 1.00 0.00 C ATOM 277 CD LYS A 20 -9.524 15.295 -5.042 1.00 0.00 C ATOM 278 CE LYS A 20 -10.348 16.530 -5.368 1.00 0.00 C ATOM 279 NZ LYS A 20 -9.815 17.748 -4.699 1.00 0.00 N ATOM 0 H LYS A 20 -7.488 14.116 -10.003 1.00 0.00 H new ATOM 0 HA LYS A 20 -7.907 12.481 -7.657 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -7.448 14.586 -6.539 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -8.490 15.463 -7.643 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -10.471 14.392 -6.743 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -9.507 13.283 -5.789 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -9.916 14.822 -4.142 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -8.497 15.588 -4.826 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -10.359 16.684 -6.447 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -11.381 16.369 -5.059 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -10.406 18.567 -4.948 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -9.828 17.612 -3.668 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -8.838 17.917 -5.013 1.00 0.00 H new ATOM 293 N CYS A 21 -10.296 12.197 -8.389 1.00 0.00 N ATOM 294 CA CYS A 21 -11.581 11.870 -8.987 1.00 0.00 C ATOM 295 C CYS A 21 -12.430 13.125 -9.162 1.00 0.00 C ATOM 296 O CYS A 21 -12.177 14.150 -8.529 1.00 0.00 O ATOM 297 CB CYS A 21 -12.317 10.850 -8.119 1.00 0.00 C ATOM 298 SG CYS A 21 -11.487 9.231 -8.011 1.00 0.00 S ATOM 0 H CYS A 21 -10.054 11.633 -7.574 1.00 0.00 H new ATOM 0 HA CYS A 21 -11.405 11.437 -9.972 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -12.429 11.257 -7.114 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -13.321 10.706 -8.518 1.00 0.00 H new ATOM 303 N ARG A 22 -13.434 13.043 -10.030 1.00 0.00 N ATOM 304 CA ARG A 22 -14.310 14.179 -10.288 1.00 0.00 C ATOM 305 C ARG A 22 -15.438 13.795 -11.239 1.00 0.00 C ATOM 306 O ARG A 22 -15.639 12.618 -11.538 1.00 0.00 O ATOM 307 CB ARG A 22 -13.508 15.341 -10.879 1.00 0.00 C ATOM 308 CG ARG A 22 -13.570 16.611 -10.047 1.00 0.00 C ATOM 309 CD ARG A 22 -13.832 17.830 -10.915 1.00 0.00 C ATOM 310 NE ARG A 22 -15.105 18.467 -10.593 1.00 0.00 N ATOM 311 CZ ARG A 22 -15.271 19.312 -9.581 1.00 0.00 C ATOM 312 NH1 ARG A 22 -14.247 19.622 -8.797 1.00 0.00 N ATOM 313 NH2 ARG A 22 -16.462 19.847 -9.352 1.00 0.00 N ATOM 0 H ARG A 22 -13.660 12.204 -10.565 1.00 0.00 H new ATOM 0 HA ARG A 22 -14.749 14.489 -9.339 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -12.467 15.036 -10.984 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -13.880 15.555 -11.881 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -14.357 16.519 -9.299 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -12.631 16.741 -9.508 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -13.023 18.549 -10.784 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -13.829 17.535 -11.964 1.00 0.00 H new ATOM 0 HE ARG A 22 -15.913 18.251 -11.178 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -13.329 19.212 -8.970 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -14.377 20.271 -8.021 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -17.252 19.610 -9.953 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -16.589 20.496 -8.575 1.00 0.00 H new ATOM 327 N ASP A 23 -16.169 14.799 -11.710 1.00 0.00 N ATOM 328 CA ASP A 23 -17.276 14.572 -12.630 1.00 0.00 C ATOM 329 C ASP A 23 -16.800 14.666 -14.079 1.00 0.00 C ATOM 330 O ASP A 23 -16.061 15.582 -14.437 1.00 0.00 O ATOM 331 CB ASP A 23 -18.390 15.589 -12.378 1.00 0.00 C ATOM 332 CG ASP A 23 -19.660 15.258 -13.137 1.00 0.00 C ATOM 333 OD1 ASP A 23 -19.596 15.142 -14.378 1.00 0.00 O ATOM 334 OD2 ASP A 23 -20.718 15.114 -12.489 1.00 0.00 O ATOM 0 H ASP A 23 -16.015 15.778 -11.470 1.00 0.00 H new ATOM 0 HA ASP A 23 -17.666 13.569 -12.457 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -18.608 15.628 -11.311 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -18.045 16.581 -12.669 1.00 0.00 H new ATOM 339 N PRO A 24 -17.218 13.717 -14.935 1.00 0.00 N ATOM 340 CA PRO A 24 -16.824 13.704 -16.348 1.00 0.00 C ATOM 341 C PRO A 24 -17.150 15.017 -17.051 1.00 0.00 C ATOM 342 O PRO A 24 -18.349 15.285 -17.275 1.00 0.00 O ATOM 343 CB PRO A 24 -17.651 12.561 -16.942 1.00 0.00 C ATOM 344 CG PRO A 24 -17.966 11.676 -15.786 1.00 0.00 C ATOM 345 CD PRO A 24 -18.100 12.585 -14.596 1.00 0.00 C ATOM 346 OXT PRO A 24 -16.204 15.766 -17.373 1.00 0.00 O ATOM 0 HA PRO A 24 -15.748 13.574 -16.468 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -18.560 12.934 -17.413 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -17.091 12.025 -17.709 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -18.888 11.121 -15.959 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -17.176 10.942 -15.630 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -19.131 12.908 -14.450 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -17.787 12.092 -13.676 1.00 0.00 H new