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= 0 X(o=0,f=-0.21) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= -2.62! C(o=-2.6!,f=-3.5!) USER MOD Single : A 14 GLN : amide:sc= -0.288 K(o=-0.29,f=-1.2) USER MOD Single : A 18 ASN : amide:sc= -1.19 X(o=-1.2,f=-0.78) USER MOD Single : A 19 GLN : amide:sc= -1.31 K(o=-1.3,f=-3.1!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 1.420 14.539 -4.585 1.00 0.00 N ATOM 2 CA ARG A 1 0.713 13.242 -4.417 1.00 0.00 C ATOM 3 C ARG A 1 -0.729 13.331 -4.908 1.00 0.00 C ATOM 4 O ARG A 1 -1.634 13.665 -4.142 1.00 0.00 O ATOM 5 CB ARG A 1 0.741 12.864 -2.935 1.00 0.00 C ATOM 6 CG ARG A 1 1.604 11.649 -2.631 1.00 0.00 C ATOM 7 CD ARG A 1 0.793 10.364 -2.668 1.00 0.00 C ATOM 8 NE ARG A 1 0.465 9.962 -4.032 1.00 0.00 N ATOM 9 CZ ARG A 1 -0.361 8.964 -4.325 1.00 0.00 C ATOM 10 NH1 ARG A 1 -0.940 8.271 -3.355 1.00 0.00 N ATOM 11 NH2 ARG A 1 -0.609 8.659 -5.591 1.00 0.00 N ATOM 0 H1 ARG A 1 2.398 14.448 -4.243 1.00 0.00 H new ATOM 0 H2 ARG A 1 1.428 14.802 -5.591 1.00 0.00 H new ATOM 0 H3 ARG A 1 0.929 15.275 -4.039 1.00 0.00 H new ATOM 0 HA ARG A 1 1.216 12.480 -5.012 1.00 0.00 H new ATOM 0 HB2 ARG A 1 1.109 13.713 -2.359 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -0.277 12.669 -2.599 1.00 0.00 H new ATOM 0 HG2 ARG A 1 2.416 11.588 -3.355 1.00 0.00 H new ATOM 0 HG3 ARG A 1 2.061 11.763 -1.648 1.00 0.00 H new ATOM 0 HD2 ARG A 1 1.355 9.567 -2.181 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -0.127 10.500 -2.099 1.00 0.00 H new ATOM 0 HE ARG A 1 0.893 10.475 -4.802 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -0.752 8.503 -2.380 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -1.574 7.505 -3.584 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -0.165 9.191 -6.340 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -1.243 7.893 -5.816 1.00 0.00 H new ATOM 27 N PRO A 2 -0.965 13.029 -6.196 1.00 0.00 N ATOM 28 CA PRO A 2 -2.307 13.078 -6.781 1.00 0.00 C ATOM 29 C PRO A 2 -3.309 12.252 -5.989 1.00 0.00 C ATOM 30 O PRO A 2 -2.933 11.371 -5.217 1.00 0.00 O ATOM 31 CB PRO A 2 -2.121 12.471 -8.172 1.00 0.00 C ATOM 32 CG PRO A 2 -0.682 12.669 -8.491 1.00 0.00 C ATOM 33 CD PRO A 2 0.054 12.619 -7.179 1.00 0.00 C ATOM 0 HA PRO A 2 -2.702 14.094 -6.792 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -2.385 11.413 -8.179 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -2.759 12.964 -8.906 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -0.324 11.893 -9.167 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -0.523 13.625 -8.990 1.00 0.00 H new ATOM 0 HD2 PRO A 2 0.434 11.619 -6.970 1.00 0.00 H new ATOM 0 HD3 PRO A 2 0.911 13.293 -7.174 1.00 0.00 H new ATOM 41 N GLU A 3 -4.585 12.534 -6.199 1.00 0.00 N ATOM 42 CA GLU A 3 -5.646 11.809 -5.518 1.00 0.00 C ATOM 43 C GLU A 3 -6.130 10.632 -6.366 1.00 0.00 C ATOM 44 O GLU A 3 -6.828 9.748 -5.871 1.00 0.00 O ATOM 45 CB GLU A 3 -6.815 12.743 -5.209 1.00 0.00 C ATOM 46 CG GLU A 3 -7.093 12.890 -3.722 1.00 0.00 C ATOM 47 CD GLU A 3 -8.575 12.917 -3.402 1.00 0.00 C ATOM 48 OE1 GLU A 3 -9.358 12.306 -4.158 1.00 0.00 O ATOM 49 OE2 GLU A 3 -8.951 13.551 -2.393 1.00 0.00 O ATOM 0 H GLU A 3 -4.911 13.261 -6.836 1.00 0.00 H new ATOM 0 HA GLU A 3 -5.244 11.421 -4.582 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -6.606 13.726 -5.631 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -7.711 12.367 -5.703 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -6.625 12.064 -3.186 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -6.631 13.808 -3.359 1.00 0.00 H new ATOM 56 N CYS A 4 -5.758 10.627 -7.646 1.00 0.00 N ATOM 57 CA CYS A 4 -6.164 9.557 -8.549 1.00 0.00 C ATOM 58 C CYS A 4 -5.154 9.377 -9.678 1.00 0.00 C ATOM 59 O CYS A 4 -4.176 10.118 -9.777 1.00 0.00 O ATOM 60 CB CYS A 4 -7.542 9.858 -9.136 1.00 0.00 C ATOM 61 SG CYS A 4 -7.560 11.266 -10.294 1.00 0.00 S ATOM 0 H CYS A 4 -5.180 11.349 -8.076 1.00 0.00 H new ATOM 0 HA CYS A 4 -6.208 8.632 -7.974 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -7.908 8.971 -9.653 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -8.237 10.061 -8.321 1.00 0.00 H new ATOM 66 N VAL A 5 -5.407 8.388 -10.528 1.00 0.00 N ATOM 67 CA VAL A 5 -4.535 8.102 -11.659 1.00 0.00 C ATOM 68 C VAL A 5 -5.357 7.845 -12.919 1.00 0.00 C ATOM 69 O VAL A 5 -5.458 8.705 -13.794 1.00 0.00 O ATOM 70 CB VAL A 5 -3.631 6.881 -11.378 1.00 0.00 C ATOM 71 CG1 VAL A 5 -2.804 6.520 -12.605 1.00 0.00 C ATOM 72 CG2 VAL A 5 -2.732 7.147 -10.182 1.00 0.00 C ATOM 0 H VAL A 5 -6.214 7.768 -10.453 1.00 0.00 H new ATOM 0 HA VAL A 5 -3.902 8.976 -11.811 1.00 0.00 H new ATOM 0 HB VAL A 5 -4.272 6.031 -11.144 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -2.177 5.657 -12.380 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -3.469 6.279 -13.434 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -2.173 7.365 -12.880 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -2.103 6.276 -9.999 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -2.103 8.013 -10.385 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -3.345 7.343 -9.302 1.00 0.00 H new ATOM 82 N LEU A 6 -5.940 6.653 -13.003 1.00 0.00 N ATOM 83 CA LEU A 6 -6.749 6.269 -14.149 1.00 0.00 C ATOM 84 C LEU A 6 -8.211 6.661 -13.949 1.00 0.00 C ATOM 85 O LEU A 6 -8.673 6.821 -12.820 1.00 0.00 O ATOM 86 CB LEU A 6 -6.639 4.763 -14.360 1.00 0.00 C ATOM 87 CG LEU A 6 -6.771 4.295 -15.784 1.00 0.00 C ATOM 88 CD1 LEU A 6 -5.779 5.041 -16.632 1.00 0.00 C ATOM 89 CD2 LEU A 6 -6.520 2.804 -15.848 1.00 0.00 C ATOM 0 H LEU A 6 -5.865 5.933 -12.284 1.00 0.00 H new ATOM 0 HA LEU A 6 -6.378 6.795 -15.029 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -5.675 4.430 -13.975 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -7.408 4.273 -13.763 1.00 0.00 H new ATOM 0 HG LEU A 6 -7.776 4.491 -16.158 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.864 4.711 -17.667 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -5.982 6.110 -16.574 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -4.770 4.844 -16.270 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -6.615 2.463 -16.879 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -5.515 2.588 -15.486 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -7.249 2.285 -15.225 1.00 0.00 H new ATOM 101 N ASN A 7 -8.935 6.803 -15.055 1.00 0.00 N ATOM 102 CA ASN A 7 -10.347 7.165 -15.005 1.00 0.00 C ATOM 103 C ASN A 7 -11.153 6.071 -14.317 1.00 0.00 C ATOM 104 O ASN A 7 -11.947 6.336 -13.413 1.00 0.00 O ATOM 105 CB ASN A 7 -10.884 7.396 -16.417 1.00 0.00 C ATOM 106 CG ASN A 7 -11.972 8.451 -16.458 1.00 0.00 C ATOM 107 OD1 ASN A 7 -12.957 8.374 -15.723 1.00 0.00 O ATOM 108 ND2 ASN A 7 -11.800 9.445 -17.321 1.00 0.00 N ATOM 0 H ASN A 7 -8.567 6.673 -15.997 1.00 0.00 H new ATOM 0 HA ASN A 7 -10.446 8.087 -14.432 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -10.065 7.698 -17.069 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -11.276 6.458 -16.811 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -12.499 10.184 -17.394 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -10.969 9.470 -17.911 1.00 0.00 H new ATOM 115 N SER A 8 -10.934 4.836 -14.755 1.00 0.00 N ATOM 116 CA SER A 8 -11.627 3.684 -14.192 1.00 0.00 C ATOM 117 C SER A 8 -11.466 3.626 -12.676 1.00 0.00 C ATOM 118 O SER A 8 -12.251 2.972 -11.988 1.00 0.00 O ATOM 119 CB SER A 8 -11.098 2.395 -14.820 1.00 0.00 C ATOM 120 OG SER A 8 -11.798 2.084 -16.012 1.00 0.00 O ATOM 0 H SER A 8 -10.278 4.607 -15.502 1.00 0.00 H new ATOM 0 HA SER A 8 -12.688 3.788 -14.417 1.00 0.00 H new ATOM 0 HB2 SER A 8 -10.035 2.502 -15.036 1.00 0.00 H new ATOM 0 HB3 SER A 8 -11.198 1.573 -14.111 1.00 0.00 H new ATOM 0 HG SER A 8 -11.440 1.256 -16.395 1.00 0.00 H new ATOM 126 N ASP A 9 -10.443 4.309 -12.156 1.00 0.00 N ATOM 127 CA ASP A 9 -10.179 4.330 -10.718 1.00 0.00 C ATOM 128 C ASP A 9 -11.473 4.441 -9.912 1.00 0.00 C ATOM 129 O ASP A 9 -11.611 3.823 -8.856 1.00 0.00 O ATOM 130 CB ASP A 9 -9.251 5.495 -10.371 1.00 0.00 C ATOM 131 CG ASP A 9 -8.896 5.533 -8.898 1.00 0.00 C ATOM 132 OD1 ASP A 9 -8.197 4.610 -8.431 1.00 0.00 O ATOM 133 OD2 ASP A 9 -9.319 6.486 -8.210 1.00 0.00 O ATOM 0 H ASP A 9 -9.784 4.855 -12.711 1.00 0.00 H new ATOM 0 HA ASP A 9 -9.697 3.389 -10.455 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -8.337 5.416 -10.960 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -9.730 6.433 -10.651 1.00 0.00 H new ATOM 138 N CYS A 10 -12.420 5.228 -10.416 1.00 0.00 N ATOM 139 CA CYS A 10 -13.694 5.413 -9.744 1.00 0.00 C ATOM 140 C CYS A 10 -14.802 4.674 -10.496 1.00 0.00 C ATOM 141 O CYS A 10 -14.543 4.010 -11.500 1.00 0.00 O ATOM 142 CB CYS A 10 -14.025 6.904 -9.650 1.00 0.00 C ATOM 143 SG CYS A 10 -12.576 8.010 -9.561 1.00 0.00 S ATOM 0 H CYS A 10 -12.325 5.747 -11.289 1.00 0.00 H new ATOM 0 HA CYS A 10 -13.622 5.003 -8.737 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -14.624 7.183 -10.517 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -14.644 7.069 -8.768 1.00 0.00 H new ATOM 148 N PRO A 11 -16.053 4.774 -10.018 1.00 0.00 N ATOM 149 CA PRO A 11 -17.195 4.113 -10.638 1.00 0.00 C ATOM 150 C PRO A 11 -17.885 4.987 -11.681 1.00 0.00 C ATOM 151 O PRO A 11 -17.504 6.138 -11.890 1.00 0.00 O ATOM 152 CB PRO A 11 -18.114 3.885 -9.444 1.00 0.00 C ATOM 153 CG PRO A 11 -17.861 5.055 -8.547 1.00 0.00 C ATOM 154 CD PRO A 11 -16.459 5.535 -8.827 1.00 0.00 C ATOM 0 HA PRO A 11 -16.915 3.209 -11.179 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -19.159 3.839 -9.751 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -17.887 2.944 -8.943 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -18.584 5.848 -8.736 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -17.968 4.768 -7.501 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -16.434 6.609 -9.012 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -15.795 5.341 -7.984 1.00 0.00 H new ATOM 162 N SER A 12 -18.904 4.431 -12.330 1.00 0.00 N ATOM 163 CA SER A 12 -19.651 5.154 -13.348 1.00 0.00 C ATOM 164 C SER A 12 -20.380 6.349 -12.740 1.00 0.00 C ATOM 165 O SER A 12 -21.598 6.321 -12.559 1.00 0.00 O ATOM 166 CB SER A 12 -20.654 4.223 -14.032 1.00 0.00 C ATOM 167 OG SER A 12 -20.831 4.574 -15.394 1.00 0.00 O ATOM 0 H SER A 12 -19.230 3.479 -12.166 1.00 0.00 H new ATOM 0 HA SER A 12 -18.943 5.522 -14.091 1.00 0.00 H new ATOM 0 HB2 SER A 12 -20.305 3.193 -13.961 1.00 0.00 H new ATOM 0 HB3 SER A 12 -21.612 4.271 -13.514 1.00 0.00 H new ATOM 0 HG SER A 12 -21.475 3.963 -15.808 1.00 0.00 H new ATOM 173 N ASN A 13 -19.627 7.399 -12.429 1.00 0.00 N ATOM 174 CA ASN A 13 -20.191 8.605 -11.844 1.00 0.00 C ATOM 175 C ASN A 13 -19.116 9.669 -11.667 1.00 0.00 C ATOM 176 O ASN A 13 -19.357 10.856 -11.889 1.00 0.00 O ATOM 177 CB ASN A 13 -20.842 8.293 -10.496 1.00 0.00 C ATOM 178 CG ASN A 13 -22.327 8.012 -10.619 1.00 0.00 C ATOM 179 OD1 ASN A 13 -22.767 6.868 -10.499 1.00 0.00 O ATOM 180 ND2 ASN A 13 -23.108 9.059 -10.859 1.00 0.00 N ATOM 0 H ASN A 13 -18.618 7.436 -12.575 1.00 0.00 H new ATOM 0 HA ASN A 13 -20.953 8.987 -12.523 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -20.348 7.430 -10.049 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -20.690 9.134 -9.819 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -24.116 8.933 -10.951 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -22.700 9.989 -10.951 1.00 0.00 H new ATOM 187 N GLN A 14 -17.926 9.234 -11.268 1.00 0.00 N ATOM 188 CA GLN A 14 -16.808 10.146 -11.063 1.00 0.00 C ATOM 189 C GLN A 14 -15.734 9.937 -12.125 1.00 0.00 C ATOM 190 O GLN A 14 -15.859 9.064 -12.984 1.00 0.00 O ATOM 191 CB GLN A 14 -16.212 9.948 -9.669 1.00 0.00 C ATOM 192 CG GLN A 14 -17.102 10.459 -8.546 1.00 0.00 C ATOM 193 CD GLN A 14 -16.484 10.260 -7.177 1.00 0.00 C ATOM 194 OE1 GLN A 14 -15.436 10.825 -6.868 1.00 0.00 O ATOM 195 NE2 GLN A 14 -17.133 9.452 -6.347 1.00 0.00 N ATOM 0 H GLN A 14 -17.711 8.255 -11.080 1.00 0.00 H new ATOM 0 HA GLN A 14 -17.182 11.166 -11.148 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -16.019 8.887 -9.513 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -15.250 10.458 -9.619 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -17.302 11.519 -8.700 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -18.062 9.945 -8.586 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -18.000 9.004 -6.645 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -16.765 9.279 -5.411 1.00 0.00 H new ATOM 204 N ALA A 15 -14.679 10.743 -12.063 1.00 0.00 N ATOM 205 CA ALA A 15 -13.585 10.644 -13.022 1.00 0.00 C ATOM 206 C ALA A 15 -12.287 11.186 -12.435 1.00 0.00 C ATOM 207 O ALA A 15 -12.302 12.024 -11.534 1.00 0.00 O ATOM 208 CB ALA A 15 -13.935 11.386 -14.301 1.00 0.00 C ATOM 0 H ALA A 15 -14.559 11.471 -11.359 1.00 0.00 H new ATOM 0 HA ALA A 15 -13.436 9.590 -13.255 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -13.109 11.303 -15.007 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -14.833 10.951 -14.740 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -14.115 12.437 -14.074 1.00 0.00 H new ATOM 214 N CYS A 16 -11.165 10.702 -12.958 1.00 0.00 N ATOM 215 CA CYS A 16 -9.854 11.139 -12.492 1.00 0.00 C ATOM 216 C CYS A 16 -9.463 12.460 -13.142 1.00 0.00 C ATOM 217 O CYS A 16 -8.539 12.518 -13.952 1.00 0.00 O ATOM 218 CB CYS A 16 -8.802 10.071 -12.794 1.00 0.00 C ATOM 219 SG CYS A 16 -7.156 10.424 -12.097 1.00 0.00 S ATOM 0 H CYS A 16 -11.137 10.007 -13.704 1.00 0.00 H new ATOM 0 HA CYS A 16 -9.906 11.289 -11.414 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -9.151 9.114 -12.406 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -8.711 9.963 -13.875 1.00 0.00 H new ATOM 224 N VAL A 17 -10.174 13.521 -12.775 1.00 0.00 N ATOM 225 CA VAL A 17 -9.908 14.846 -13.317 1.00 0.00 C ATOM 226 C VAL A 17 -9.100 15.681 -12.329 1.00 0.00 C ATOM 227 O VAL A 17 -9.320 15.615 -11.120 1.00 0.00 O ATOM 228 CB VAL A 17 -11.213 15.579 -13.661 1.00 0.00 C ATOM 229 CG1 VAL A 17 -12.127 15.592 -12.458 1.00 0.00 C ATOM 230 CG2 VAL A 17 -10.934 16.993 -14.153 1.00 0.00 C ATOM 0 H VAL A 17 -10.940 13.487 -12.103 1.00 0.00 H new ATOM 0 HA VAL A 17 -9.330 14.714 -14.232 1.00 0.00 H new ATOM 0 HB VAL A 17 -11.710 15.045 -14.471 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -13.051 16.113 -12.709 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -12.357 14.568 -12.164 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -11.634 16.104 -11.632 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -11.876 17.488 -14.389 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -10.414 17.553 -13.375 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -10.312 16.951 -15.047 1.00 0.00 H new ATOM 240 N ASN A 18 -8.159 16.459 -12.851 1.00 0.00 N ATOM 241 CA ASN A 18 -7.314 17.299 -12.012 1.00 0.00 C ATOM 242 C ASN A 18 -6.550 16.453 -11.003 1.00 0.00 C ATOM 243 O ASN A 18 -6.429 16.817 -9.833 1.00 0.00 O ATOM 244 CB ASN A 18 -8.155 18.352 -11.286 1.00 0.00 C ATOM 245 CG ASN A 18 -7.305 19.313 -10.479 1.00 0.00 C ATOM 246 OD1 ASN A 18 -6.561 20.122 -11.036 1.00 0.00 O ATOM 247 ND2 ASN A 18 -7.408 19.229 -9.157 1.00 0.00 N ATOM 0 H ASN A 18 -7.962 16.525 -13.850 1.00 0.00 H new ATOM 0 HA ASN A 18 -6.596 17.808 -12.655 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -8.740 18.913 -12.015 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -8.864 17.854 -10.624 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -6.858 19.849 -8.562 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -8.037 18.544 -8.737 1.00 0.00 H new ATOM 254 N GLN A 19 -6.033 15.324 -11.469 1.00 0.00 N ATOM 255 CA GLN A 19 -5.275 14.418 -10.620 1.00 0.00 C ATOM 256 C GLN A 19 -6.081 14.010 -9.390 1.00 0.00 C ATOM 257 O GLN A 19 -5.516 13.609 -8.372 1.00 0.00 O ATOM 258 CB GLN A 19 -3.970 15.083 -10.189 1.00 0.00 C ATOM 259 CG GLN A 19 -2.837 14.914 -11.190 1.00 0.00 C ATOM 260 CD GLN A 19 -1.543 15.544 -10.713 1.00 0.00 C ATOM 261 OE1 GLN A 19 -1.275 15.607 -9.513 1.00 0.00 O ATOM 262 NE2 GLN A 19 -0.734 16.018 -11.653 1.00 0.00 N ATOM 0 H GLN A 19 -6.126 15.014 -12.436 1.00 0.00 H new ATOM 0 HA GLN A 19 -5.054 13.518 -11.194 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -4.149 16.147 -10.033 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -3.660 14.668 -9.230 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -2.674 13.852 -11.374 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -3.127 15.362 -12.141 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -0.996 15.944 -12.636 1.00 0.00 H new ATOM 0 HE22 GLN A 19 0.150 16.456 -11.392 1.00 0.00 H new ATOM 271 N LYS A 20 -7.403 14.113 -9.491 1.00 0.00 N ATOM 272 CA LYS A 20 -8.284 13.755 -8.387 1.00 0.00 C ATOM 273 C LYS A 20 -9.584 13.148 -8.904 1.00 0.00 C ATOM 274 O LYS A 20 -10.034 13.466 -10.005 1.00 0.00 O ATOM 275 CB LYS A 20 -8.585 14.985 -7.528 1.00 0.00 C ATOM 276 CG LYS A 20 -9.643 14.743 -6.464 1.00 0.00 C ATOM 277 CD LYS A 20 -9.888 15.986 -5.624 1.00 0.00 C ATOM 278 CE LYS A 20 -11.227 16.627 -5.952 1.00 0.00 C ATOM 279 NZ LYS A 20 -11.953 17.064 -4.728 1.00 0.00 N ATOM 0 H LYS A 20 -7.887 14.442 -10.327 1.00 0.00 H new ATOM 0 HA LYS A 20 -7.776 13.010 -7.775 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -7.665 15.314 -7.045 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -8.913 15.798 -8.176 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -10.574 14.436 -6.940 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -9.329 13.923 -5.818 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -9.859 15.723 -4.567 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -9.087 16.706 -5.796 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -11.067 17.486 -6.604 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -11.843 15.917 -6.504 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -12.860 17.495 -4.998 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -12.129 16.241 -4.116 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -11.378 17.761 -4.213 1.00 0.00 H new ATOM 293 N CYS A 21 -10.182 12.273 -8.104 1.00 0.00 N ATOM 294 CA CYS A 21 -11.429 11.619 -8.482 1.00 0.00 C ATOM 295 C CYS A 21 -12.632 12.481 -8.110 1.00 0.00 C ATOM 296 O CYS A 21 -13.002 12.576 -6.938 1.00 0.00 O ATOM 297 CB CYS A 21 -11.535 10.251 -7.806 1.00 0.00 C ATOM 298 SG CYS A 21 -13.092 9.369 -8.144 1.00 0.00 S ATOM 0 H CYS A 21 -9.823 12.000 -7.189 1.00 0.00 H new ATOM 0 HA CYS A 21 -11.426 11.483 -9.563 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -10.701 9.631 -8.134 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -11.431 10.382 -6.729 1.00 0.00 H new ATOM 303 N ARG A 22 -13.238 13.107 -9.114 1.00 0.00 N ATOM 304 CA ARG A 22 -14.400 13.961 -8.894 1.00 0.00 C ATOM 305 C ARG A 22 -15.297 13.985 -10.128 1.00 0.00 C ATOM 306 O ARG A 22 -14.996 13.350 -11.139 1.00 0.00 O ATOM 307 CB ARG A 22 -13.956 15.381 -8.540 1.00 0.00 C ATOM 308 CG ARG A 22 -13.208 16.082 -9.662 1.00 0.00 C ATOM 309 CD ARG A 22 -12.919 17.534 -9.317 1.00 0.00 C ATOM 310 NE ARG A 22 -13.458 18.452 -10.317 1.00 0.00 N ATOM 311 CZ ARG A 22 -13.163 19.747 -10.362 1.00 0.00 C ATOM 312 NH1 ARG A 22 -12.331 20.273 -9.472 1.00 0.00 N ATOM 313 NH2 ARG A 22 -13.696 20.520 -11.298 1.00 0.00 N ATOM 0 H ARG A 22 -12.944 13.039 -10.088 1.00 0.00 H new ATOM 0 HA ARG A 22 -14.971 13.551 -8.061 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -14.833 15.971 -8.275 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -13.318 15.344 -7.657 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -12.271 15.560 -9.858 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -13.797 16.035 -10.578 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -13.348 17.767 -8.342 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -11.842 17.680 -9.235 1.00 0.00 H new ATOM 0 HE ARG A 22 -14.096 18.079 -11.020 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -11.916 19.683 -8.751 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -12.106 21.267 -9.509 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -14.334 20.121 -11.986 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -13.468 21.514 -11.330 1.00 0.00 H new ATOM 327 N ASP A 23 -16.400 14.722 -10.041 1.00 0.00 N ATOM 328 CA ASP A 23 -17.340 14.828 -11.152 1.00 0.00 C ATOM 329 C ASP A 23 -16.772 15.708 -12.266 1.00 0.00 C ATOM 330 O ASP A 23 -16.512 16.892 -12.056 1.00 0.00 O ATOM 331 CB ASP A 23 -18.671 15.404 -10.666 1.00 0.00 C ATOM 332 CG ASP A 23 -19.859 14.832 -11.415 1.00 0.00 C ATOM 333 OD1 ASP A 23 -19.740 13.711 -11.951 1.00 0.00 O ATOM 334 OD2 ASP A 23 -20.910 15.506 -11.464 1.00 0.00 O ATOM 0 H ASP A 23 -16.665 15.255 -9.213 1.00 0.00 H new ATOM 0 HA ASP A 23 -17.506 13.827 -11.551 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -18.784 15.200 -9.601 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -18.659 16.488 -10.783 1.00 0.00 H new ATOM 339 N PRO A 24 -16.574 15.144 -13.473 1.00 0.00 N ATOM 340 CA PRO A 24 -16.037 15.895 -14.614 1.00 0.00 C ATOM 341 C PRO A 24 -16.955 17.037 -15.037 1.00 0.00 C ATOM 342 O PRO A 24 -17.951 16.767 -15.740 1.00 0.00 O ATOM 343 CB PRO A 24 -15.940 14.844 -15.728 1.00 0.00 C ATOM 344 CG PRO A 24 -16.883 13.766 -15.323 1.00 0.00 C ATOM 345 CD PRO A 24 -16.856 13.741 -13.823 1.00 0.00 C ATOM 346 OXT PRO A 24 -16.671 18.193 -14.659 1.00 0.00 O ATOM 0 HA PRO A 24 -15.084 16.367 -14.376 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -16.215 15.267 -16.694 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -14.923 14.463 -15.824 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -17.889 13.967 -15.693 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -16.578 12.804 -15.736 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -17.806 13.405 -13.408 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -16.087 13.068 -13.444 1.00 0.00 H new TER 354 PRO A 24