USER MOD reduce.3.24.130724 H: found=0, std=0, add=170, rem=0, adj=3 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+ -109:sc= 0.0742 (180deg=-0.0908) USER MOD Single : A 7 ASN : amide:sc= -0.781 K(o=-0.78,f=-2!) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0.107 USER MOD Single : A 13 ASN : amide:sc= -0.46 X(o=-0.46,f=-0.86) USER MOD Single : A 14 GLN : amide:sc= -0.944 K(o=-0.94,f=-3.3!) USER MOD Single : A 18 ASN : amide:sc= 0 K(o=0,f=-2.4!) USER MOD Single : A 19 GLN : amide:sc= -0.0739 X(o=-0.074,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -0.034 15.398 -3.123 1.00 0.00 N ATOM 2 CA ARG A 1 -0.052 14.122 -3.887 1.00 0.00 C ATOM 3 C ARG A 1 -1.374 13.946 -4.633 1.00 0.00 C ATOM 4 O ARG A 1 -2.357 14.627 -4.340 1.00 0.00 O ATOM 5 CB ARG A 1 0.169 12.967 -2.906 1.00 0.00 C ATOM 6 CG ARG A 1 -1.040 12.660 -2.037 1.00 0.00 C ATOM 7 CD ARG A 1 -0.634 11.969 -0.746 1.00 0.00 C ATOM 8 NE ARG A 1 -1.366 12.488 0.404 1.00 0.00 N ATOM 9 CZ ARG A 1 -2.653 12.244 0.626 1.00 0.00 C ATOM 10 NH1 ARG A 1 -3.345 11.501 -0.227 1.00 0.00 N ATOM 11 NH2 ARG A 1 -3.248 12.746 1.699 1.00 0.00 N ATOM 0 H1 ARG A 1 0.622 16.065 -3.577 1.00 0.00 H new ATOM 0 H2 ARG A 1 -0.990 15.808 -3.109 1.00 0.00 H new ATOM 0 H3 ARG A 1 0.278 15.215 -2.148 1.00 0.00 H new ATOM 0 HA ARG A 1 0.742 14.135 -4.633 1.00 0.00 H new ATOM 0 HB2 ARG A 1 0.438 12.072 -3.467 1.00 0.00 H new ATOM 0 HB3 ARG A 1 1.016 13.206 -2.263 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -1.568 13.585 -1.806 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -1.734 12.026 -2.588 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -0.813 10.898 -0.836 1.00 0.00 H new ATOM 0 HD3 ARG A 1 0.436 12.101 -0.585 1.00 0.00 H new ATOM 0 HE ARG A 1 -0.863 13.070 1.074 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -2.889 11.116 -1.054 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -4.333 11.314 -0.056 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -2.718 13.320 2.355 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -4.236 12.558 1.869 1.00 0.00 H new ATOM 27 N PRO A 2 -1.413 13.028 -5.614 1.00 0.00 N ATOM 28 CA PRO A 2 -2.612 12.764 -6.406 1.00 0.00 C ATOM 29 C PRO A 2 -3.551 11.773 -5.723 1.00 0.00 C ATOM 30 O PRO A 2 -3.112 10.918 -4.955 1.00 0.00 O ATOM 31 CB PRO A 2 -2.035 12.162 -7.684 1.00 0.00 C ATOM 32 CG PRO A 2 -0.830 11.415 -7.223 1.00 0.00 C ATOM 33 CD PRO A 2 -0.285 12.172 -6.035 1.00 0.00 C ATOM 0 HA PRO A 2 -3.216 13.657 -6.563 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -2.751 11.501 -8.172 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -1.772 12.936 -8.406 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -1.089 10.393 -6.946 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -0.086 11.351 -8.017 1.00 0.00 H new ATOM 0 HD2 PRO A 2 0.023 11.496 -5.237 1.00 0.00 H new ATOM 0 HD3 PRO A 2 0.588 12.766 -6.305 1.00 0.00 H new ATOM 41 N GLU A 3 -4.844 11.896 -6.006 1.00 0.00 N ATOM 42 CA GLU A 3 -5.839 11.009 -5.414 1.00 0.00 C ATOM 43 C GLU A 3 -6.135 9.823 -6.328 1.00 0.00 C ATOM 44 O GLU A 3 -6.598 8.778 -5.870 1.00 0.00 O ATOM 45 CB GLU A 3 -7.129 11.779 -5.119 1.00 0.00 C ATOM 46 CG GLU A 3 -7.832 11.322 -3.851 1.00 0.00 C ATOM 47 CD GLU A 3 -8.119 12.463 -2.895 1.00 0.00 C ATOM 48 OE1 GLU A 3 -7.162 13.159 -2.496 1.00 0.00 O ATOM 49 OE2 GLU A 3 -9.302 12.660 -2.543 1.00 0.00 O ATOM 0 H GLU A 3 -5.226 12.598 -6.639 1.00 0.00 H new ATOM 0 HA GLU A 3 -5.431 10.624 -4.479 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -6.898 12.841 -5.034 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -7.810 11.668 -5.963 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -8.769 10.832 -4.117 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -7.215 10.578 -3.347 1.00 0.00 H new ATOM 56 N CYS A 4 -5.867 9.988 -7.621 1.00 0.00 N ATOM 57 CA CYS A 4 -6.110 8.923 -8.591 1.00 0.00 C ATOM 58 C CYS A 4 -5.381 9.195 -9.904 1.00 0.00 C ATOM 59 O CYS A 4 -4.537 10.088 -9.984 1.00 0.00 O ATOM 60 CB CYS A 4 -7.612 8.768 -8.845 1.00 0.00 C ATOM 61 SG CYS A 4 -8.340 10.083 -9.876 1.00 0.00 S ATOM 0 H CYS A 4 -5.483 10.845 -8.020 1.00 0.00 H new ATOM 0 HA CYS A 4 -5.722 7.994 -8.174 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -7.790 7.806 -9.326 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -8.130 8.746 -7.886 1.00 0.00 H new ATOM 66 N VAL A 5 -5.710 8.416 -10.932 1.00 0.00 N ATOM 67 CA VAL A 5 -5.086 8.573 -12.241 1.00 0.00 C ATOM 68 C VAL A 5 -6.060 8.247 -13.369 1.00 0.00 C ATOM 69 O VAL A 5 -6.434 9.124 -14.149 1.00 0.00 O ATOM 70 CB VAL A 5 -3.839 7.679 -12.383 1.00 0.00 C ATOM 71 CG1 VAL A 5 -3.081 8.017 -13.658 1.00 0.00 C ATOM 72 CG2 VAL A 5 -2.937 7.822 -11.167 1.00 0.00 C ATOM 0 H VAL A 5 -6.405 7.671 -10.883 1.00 0.00 H new ATOM 0 HA VAL A 5 -4.788 9.619 -12.317 1.00 0.00 H new ATOM 0 HB VAL A 5 -4.166 6.641 -12.445 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -2.204 7.375 -13.741 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -3.729 7.858 -14.520 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -2.766 9.060 -13.628 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -2.062 7.183 -11.286 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -2.618 8.860 -11.071 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -3.484 7.526 -10.272 1.00 0.00 H new ATOM 82 N LEU A 6 -6.464 6.983 -13.462 1.00 0.00 N ATOM 83 CA LEU A 6 -7.384 6.549 -14.504 1.00 0.00 C ATOM 84 C LEU A 6 -8.835 6.682 -14.056 1.00 0.00 C ATOM 85 O LEU A 6 -9.152 6.485 -12.884 1.00 0.00 O ATOM 86 CB LEU A 6 -7.085 5.100 -14.881 1.00 0.00 C ATOM 87 CG LEU A 6 -7.211 4.774 -16.345 1.00 0.00 C ATOM 88 CD1 LEU A 6 -6.335 5.713 -17.128 1.00 0.00 C ATOM 89 CD2 LEU A 6 -6.802 3.336 -16.579 1.00 0.00 C ATOM 0 H LEU A 6 -6.167 6.242 -12.827 1.00 0.00 H new ATOM 0 HA LEU A 6 -7.242 7.192 -15.373 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -6.072 4.860 -14.559 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -7.759 4.451 -14.322 1.00 0.00 H new ATOM 0 HG LEU A 6 -8.243 4.895 -16.673 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -6.418 5.487 -18.191 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -6.653 6.740 -16.950 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -5.299 5.593 -16.811 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -6.893 3.100 -17.639 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -5.768 3.196 -16.264 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -7.450 2.675 -16.003 1.00 0.00 H new ATOM 101 N ASN A 7 -9.716 7.009 -14.998 1.00 0.00 N ATOM 102 CA ASN A 7 -11.136 7.159 -14.699 1.00 0.00 C ATOM 103 C ASN A 7 -11.653 5.943 -13.938 1.00 0.00 C ATOM 104 O ASN A 7 -12.543 6.053 -13.094 1.00 0.00 O ATOM 105 CB ASN A 7 -11.933 7.345 -15.992 1.00 0.00 C ATOM 106 CG ASN A 7 -12.119 8.808 -16.348 1.00 0.00 C ATOM 107 OD1 ASN A 7 -13.227 9.340 -16.278 1.00 0.00 O ATOM 108 ND2 ASN A 7 -11.031 9.464 -16.732 1.00 0.00 N ATOM 0 H ASN A 7 -9.471 7.175 -15.974 1.00 0.00 H new ATOM 0 HA ASN A 7 -11.265 8.043 -14.074 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -11.420 6.837 -16.809 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -12.909 6.872 -15.886 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -11.093 10.450 -16.984 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -10.133 8.982 -16.775 1.00 0.00 H new ATOM 115 N SER A 8 -11.081 4.782 -14.242 1.00 0.00 N ATOM 116 CA SER A 8 -11.473 3.540 -13.590 1.00 0.00 C ATOM 117 C SER A 8 -11.177 3.599 -12.095 1.00 0.00 C ATOM 118 O SER A 8 -11.810 2.904 -11.300 1.00 0.00 O ATOM 119 CB SER A 8 -10.738 2.356 -14.219 1.00 0.00 C ATOM 120 OG SER A 8 -11.480 1.158 -14.077 1.00 0.00 O ATOM 0 H SER A 8 -10.343 4.677 -14.938 1.00 0.00 H new ATOM 0 HA SER A 8 -12.546 3.407 -13.728 1.00 0.00 H new ATOM 0 HB2 SER A 8 -10.562 2.554 -15.276 1.00 0.00 H new ATOM 0 HB3 SER A 8 -9.761 2.240 -13.749 1.00 0.00 H new ATOM 0 HG SER A 8 -10.988 0.418 -14.489 1.00 0.00 H new ATOM 126 N ASP A 9 -10.214 4.435 -11.719 1.00 0.00 N ATOM 127 CA ASP A 9 -9.837 4.587 -10.322 1.00 0.00 C ATOM 128 C ASP A 9 -11.065 4.862 -9.460 1.00 0.00 C ATOM 129 O ASP A 9 -11.171 4.369 -8.337 1.00 0.00 O ATOM 130 CB ASP A 9 -8.831 5.725 -10.169 1.00 0.00 C ATOM 131 CG ASP A 9 -7.456 5.358 -10.688 1.00 0.00 C ATOM 132 OD1 ASP A 9 -7.377 4.708 -11.752 1.00 0.00 O ATOM 133 OD2 ASP A 9 -6.457 5.721 -10.033 1.00 0.00 O ATOM 0 H ASP A 9 -9.681 5.017 -12.365 1.00 0.00 H new ATOM 0 HA ASP A 9 -9.378 3.657 -9.988 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -9.195 6.602 -10.704 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -8.757 6.001 -9.117 1.00 0.00 H new ATOM 138 N CYS A 10 -11.988 5.656 -9.995 1.00 0.00 N ATOM 139 CA CYS A 10 -13.207 6.005 -9.284 1.00 0.00 C ATOM 140 C CYS A 10 -14.371 5.143 -9.769 1.00 0.00 C ATOM 141 O CYS A 10 -14.198 4.284 -10.634 1.00 0.00 O ATOM 142 CB CYS A 10 -13.534 7.484 -9.501 1.00 0.00 C ATOM 143 SG CYS A 10 -12.086 8.561 -9.773 1.00 0.00 S ATOM 0 H CYS A 10 -11.911 6.070 -10.924 1.00 0.00 H new ATOM 0 HA CYS A 10 -13.053 5.823 -8.220 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -14.200 7.571 -10.360 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -14.083 7.851 -8.634 1.00 0.00 H new ATOM 148 N PRO A 11 -15.577 5.363 -9.220 1.00 0.00 N ATOM 149 CA PRO A 11 -16.772 4.612 -9.594 1.00 0.00 C ATOM 150 C PRO A 11 -17.404 5.144 -10.876 1.00 0.00 C ATOM 151 O PRO A 11 -17.065 6.232 -11.340 1.00 0.00 O ATOM 152 CB PRO A 11 -17.725 4.825 -8.405 1.00 0.00 C ATOM 153 CG PRO A 11 -16.988 5.694 -7.429 1.00 0.00 C ATOM 154 CD PRO A 11 -15.882 6.355 -8.191 1.00 0.00 C ATOM 0 HA PRO A 11 -16.547 3.564 -9.791 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -18.651 5.301 -8.728 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -17.998 3.873 -7.950 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -17.655 6.437 -6.992 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -16.590 5.100 -6.606 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -16.197 7.305 -8.623 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -15.019 6.563 -7.558 1.00 0.00 H new ATOM 162 N SER A 12 -18.325 4.374 -11.444 1.00 0.00 N ATOM 163 CA SER A 12 -18.999 4.775 -12.670 1.00 0.00 C ATOM 164 C SER A 12 -19.588 6.175 -12.534 1.00 0.00 C ATOM 165 O SER A 12 -19.953 6.602 -11.438 1.00 0.00 O ATOM 166 CB SER A 12 -20.105 3.779 -13.023 1.00 0.00 C ATOM 167 OG SER A 12 -20.340 2.877 -11.955 1.00 0.00 O ATOM 0 H SER A 12 -18.621 3.470 -11.075 1.00 0.00 H new ATOM 0 HA SER A 12 -18.260 4.785 -13.471 1.00 0.00 H new ATOM 0 HB2 SER A 12 -21.023 4.318 -13.256 1.00 0.00 H new ATOM 0 HB3 SER A 12 -19.826 3.223 -13.918 1.00 0.00 H new ATOM 0 HG SER A 12 -21.052 2.252 -12.205 1.00 0.00 H new ATOM 173 N ASN A 13 -19.684 6.885 -13.656 1.00 0.00 N ATOM 174 CA ASN A 13 -20.235 8.238 -13.672 1.00 0.00 C ATOM 175 C ASN A 13 -19.248 9.268 -13.115 1.00 0.00 C ATOM 176 O ASN A 13 -19.553 10.460 -13.066 1.00 0.00 O ATOM 177 CB ASN A 13 -21.544 8.290 -12.878 1.00 0.00 C ATOM 178 CG ASN A 13 -22.449 7.111 -13.178 1.00 0.00 C ATOM 179 OD1 ASN A 13 -22.486 6.613 -14.303 1.00 0.00 O ATOM 180 ND2 ASN A 13 -23.184 6.656 -12.170 1.00 0.00 N ATOM 0 H ASN A 13 -19.386 6.544 -14.570 1.00 0.00 H new ATOM 0 HA ASN A 13 -20.430 8.494 -14.713 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -21.319 8.309 -11.812 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -22.070 9.216 -13.110 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -23.810 5.864 -12.312 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -23.122 7.099 -11.253 1.00 0.00 H new ATOM 187 N GLN A 14 -18.064 8.813 -12.703 1.00 0.00 N ATOM 188 CA GLN A 14 -17.052 9.715 -12.163 1.00 0.00 C ATOM 189 C GLN A 14 -15.836 9.776 -13.082 1.00 0.00 C ATOM 190 O GLN A 14 -15.741 9.026 -14.053 1.00 0.00 O ATOM 191 CB GLN A 14 -16.626 9.267 -10.763 1.00 0.00 C ATOM 192 CG GLN A 14 -17.709 9.449 -9.713 1.00 0.00 C ATOM 193 CD GLN A 14 -17.145 9.760 -8.340 1.00 0.00 C ATOM 194 OE1 GLN A 14 -17.258 8.957 -7.414 1.00 0.00 O ATOM 195 NE2 GLN A 14 -16.534 10.931 -8.203 1.00 0.00 N ATOM 0 H GLN A 14 -17.786 7.832 -12.733 1.00 0.00 H new ATOM 0 HA GLN A 14 -17.489 10.711 -12.097 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -16.338 8.216 -10.798 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -15.742 9.830 -10.463 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -18.375 10.256 -10.019 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -18.312 8.542 -9.657 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -16.464 11.566 -8.998 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -16.135 11.196 -7.302 1.00 0.00 H new ATOM 204 N ALA A 15 -14.910 10.678 -12.772 1.00 0.00 N ATOM 205 CA ALA A 15 -13.704 10.838 -13.575 1.00 0.00 C ATOM 206 C ALA A 15 -12.489 11.130 -12.702 1.00 0.00 C ATOM 207 O ALA A 15 -12.610 11.314 -11.490 1.00 0.00 O ATOM 208 CB ALA A 15 -13.893 11.951 -14.595 1.00 0.00 C ATOM 0 H ALA A 15 -14.972 11.308 -11.972 1.00 0.00 H new ATOM 0 HA ALA A 15 -13.526 9.899 -14.098 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -12.985 12.059 -15.188 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -14.727 11.705 -15.252 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -14.102 12.887 -14.077 1.00 0.00 H new ATOM 214 N CYS A 16 -11.320 11.177 -13.330 1.00 0.00 N ATOM 215 CA CYS A 16 -10.078 11.452 -12.621 1.00 0.00 C ATOM 216 C CYS A 16 -9.460 12.755 -13.112 1.00 0.00 C ATOM 217 O CYS A 16 -8.464 12.749 -13.835 1.00 0.00 O ATOM 218 CB CYS A 16 -9.090 10.302 -12.811 1.00 0.00 C ATOM 219 SG CYS A 16 -9.108 9.078 -11.463 1.00 0.00 S ATOM 0 H CYS A 16 -11.207 11.027 -14.333 1.00 0.00 H new ATOM 0 HA CYS A 16 -10.305 11.550 -11.559 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -9.314 9.796 -13.750 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -8.084 10.712 -12.902 1.00 0.00 H new ATOM 224 N VAL A 17 -10.056 13.871 -12.710 1.00 0.00 N ATOM 225 CA VAL A 17 -9.566 15.184 -13.104 1.00 0.00 C ATOM 226 C VAL A 17 -8.687 15.770 -12.005 1.00 0.00 C ATOM 227 O VAL A 17 -8.880 15.480 -10.824 1.00 0.00 O ATOM 228 CB VAL A 17 -10.729 16.143 -13.427 1.00 0.00 C ATOM 229 CG1 VAL A 17 -11.798 16.024 -12.368 1.00 0.00 C ATOM 230 CG2 VAL A 17 -10.253 17.586 -13.565 1.00 0.00 C ATOM 0 H VAL A 17 -10.881 13.892 -12.110 1.00 0.00 H new ATOM 0 HA VAL A 17 -8.971 15.063 -14.009 1.00 0.00 H new ATOM 0 HB VAL A 17 -11.150 15.855 -14.391 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -12.618 16.704 -12.601 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -12.172 15.000 -12.342 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -11.378 16.282 -11.396 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -11.103 18.229 -13.793 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -9.794 17.909 -12.631 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -9.522 17.652 -14.371 1.00 0.00 H new ATOM 240 N ASN A 18 -7.714 16.581 -12.399 1.00 0.00 N ATOM 241 CA ASN A 18 -6.799 17.190 -11.444 1.00 0.00 C ATOM 242 C ASN A 18 -6.195 16.122 -10.538 1.00 0.00 C ATOM 243 O ASN A 18 -6.073 16.310 -9.328 1.00 0.00 O ATOM 244 CB ASN A 18 -7.523 18.246 -10.608 1.00 0.00 C ATOM 245 CG ASN A 18 -7.475 19.619 -11.247 1.00 0.00 C ATOM 246 OD1 ASN A 18 -8.142 19.875 -12.250 1.00 0.00 O ATOM 247 ND2 ASN A 18 -6.682 20.513 -10.669 1.00 0.00 N ATOM 0 H ASN A 18 -7.539 16.832 -13.372 1.00 0.00 H new ATOM 0 HA ASN A 18 -5.995 17.677 -11.996 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -8.562 17.948 -10.471 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -7.072 18.293 -9.617 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -6.608 21.454 -11.055 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -6.147 20.259 -9.839 1.00 0.00 H new ATOM 254 N GLN A 19 -5.822 15.001 -11.143 1.00 0.00 N ATOM 255 CA GLN A 19 -5.229 13.892 -10.412 1.00 0.00 C ATOM 256 C GLN A 19 -6.092 13.504 -9.214 1.00 0.00 C ATOM 257 O GLN A 19 -5.577 13.135 -8.158 1.00 0.00 O ATOM 258 CB GLN A 19 -3.823 14.263 -9.947 1.00 0.00 C ATOM 259 CG GLN A 19 -2.771 14.144 -11.038 1.00 0.00 C ATOM 260 CD GLN A 19 -1.781 15.293 -11.025 1.00 0.00 C ATOM 261 OE1 GLN A 19 -1.840 16.188 -11.867 1.00 0.00 O ATOM 262 NE2 GLN A 19 -0.865 15.273 -10.064 1.00 0.00 N ATOM 0 H GLN A 19 -5.921 14.837 -12.145 1.00 0.00 H new ATOM 0 HA GLN A 19 -5.170 13.034 -11.082 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -3.831 15.286 -9.572 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -3.544 13.620 -9.112 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -2.232 13.204 -10.916 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -3.264 14.105 -12.009 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -0.853 14.511 -9.386 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -0.173 16.020 -10.003 1.00 0.00 H new ATOM 271 N LYS A 20 -7.409 13.588 -9.386 1.00 0.00 N ATOM 272 CA LYS A 20 -8.341 13.244 -8.319 1.00 0.00 C ATOM 273 C LYS A 20 -9.707 12.859 -8.880 1.00 0.00 C ATOM 274 O LYS A 20 -10.026 13.152 -10.034 1.00 0.00 O ATOM 275 CB LYS A 20 -8.493 14.415 -7.346 1.00 0.00 C ATOM 276 CG LYS A 20 -9.476 14.143 -6.219 1.00 0.00 C ATOM 277 CD LYS A 20 -9.336 15.156 -5.096 1.00 0.00 C ATOM 278 CE LYS A 20 -10.454 16.185 -5.134 1.00 0.00 C ATOM 279 NZ LYS A 20 -11.355 16.068 -3.954 1.00 0.00 N ATOM 0 H LYS A 20 -7.853 13.891 -10.253 1.00 0.00 H new ATOM 0 HA LYS A 20 -7.933 12.384 -7.787 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -7.518 14.651 -6.918 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -8.820 15.296 -7.898 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -10.494 14.170 -6.609 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -9.312 13.139 -5.827 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -9.347 14.640 -4.136 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -8.373 15.660 -5.177 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -10.025 17.187 -5.166 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -11.034 16.058 -6.048 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -12.104 16.787 -4.017 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -11.784 15.121 -3.938 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -10.807 16.215 -3.083 1.00 0.00 H new ATOM 293 N CYS A 21 -10.508 12.200 -8.048 1.00 0.00 N ATOM 294 CA CYS A 21 -11.840 11.766 -8.442 1.00 0.00 C ATOM 295 C CYS A 21 -12.838 12.917 -8.350 1.00 0.00 C ATOM 296 O CYS A 21 -13.002 13.526 -7.293 1.00 0.00 O ATOM 297 CB CYS A 21 -12.294 10.612 -7.547 1.00 0.00 C ATOM 298 SG CYS A 21 -11.469 9.026 -7.897 1.00 0.00 S ATOM 0 H CYS A 21 -10.254 11.955 -7.091 1.00 0.00 H new ATOM 0 HA CYS A 21 -11.800 11.429 -9.478 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -12.113 10.881 -6.506 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -13.370 10.481 -7.660 1.00 0.00 H new ATOM 303 N ARG A 22 -13.505 13.208 -9.461 1.00 0.00 N ATOM 304 CA ARG A 22 -14.487 14.283 -9.505 1.00 0.00 C ATOM 305 C ARG A 22 -15.520 14.031 -10.599 1.00 0.00 C ATOM 306 O ARG A 22 -15.533 12.968 -11.219 1.00 0.00 O ATOM 307 CB ARG A 22 -13.792 15.627 -9.737 1.00 0.00 C ATOM 308 CG ARG A 22 -13.475 16.379 -8.455 1.00 0.00 C ATOM 309 CD ARG A 22 -12.441 17.470 -8.691 1.00 0.00 C ATOM 310 NE ARG A 22 -12.954 18.794 -8.352 1.00 0.00 N ATOM 311 CZ ARG A 22 -13.715 19.520 -9.165 1.00 0.00 C ATOM 312 NH1 ARG A 22 -14.044 19.053 -10.361 1.00 0.00 N ATOM 313 NH2 ARG A 22 -14.146 20.715 -8.784 1.00 0.00 N ATOM 0 H ARG A 22 -13.383 12.713 -10.344 1.00 0.00 H new ATOM 0 HA ARG A 22 -15.003 14.312 -8.545 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -12.866 15.457 -10.287 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -14.427 16.251 -10.366 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -14.388 16.821 -8.056 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -13.104 15.681 -7.704 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -11.553 17.262 -8.095 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -12.133 17.457 -9.737 1.00 0.00 H new ATOM 0 HE ARG A 22 -12.715 19.184 -7.440 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -13.713 18.135 -10.659 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -14.628 19.611 -10.984 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -13.894 21.079 -7.865 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -14.730 21.270 -9.410 1.00 0.00 H new ATOM 327 N ASP A 23 -16.384 15.013 -10.832 1.00 0.00 N ATOM 328 CA ASP A 23 -17.419 14.891 -11.853 1.00 0.00 C ATOM 329 C ASP A 23 -17.063 15.719 -13.088 1.00 0.00 C ATOM 330 O ASP A 23 -16.830 16.923 -12.988 1.00 0.00 O ATOM 331 CB ASP A 23 -18.768 15.347 -11.292 1.00 0.00 C ATOM 332 CG ASP A 23 -19.927 14.542 -11.844 1.00 0.00 C ATOM 333 OD1 ASP A 23 -19.680 13.471 -12.435 1.00 0.00 O ATOM 334 OD2 ASP A 23 -21.085 14.985 -11.686 1.00 0.00 O ATOM 0 H ASP A 23 -16.389 15.900 -10.329 1.00 0.00 H new ATOM 0 HA ASP A 23 -17.488 13.844 -12.146 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -18.754 15.260 -10.206 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -18.918 16.401 -11.526 1.00 0.00 H new ATOM 339 N PRO A 24 -17.018 15.086 -14.275 1.00 0.00 N ATOM 340 CA PRO A 24 -16.688 15.777 -15.520 1.00 0.00 C ATOM 341 C PRO A 24 -17.887 16.512 -16.112 1.00 0.00 C ATOM 342 O PRO A 24 -18.917 16.621 -15.413 1.00 0.00 O ATOM 343 CB PRO A 24 -16.250 14.639 -16.436 1.00 0.00 C ATOM 344 CG PRO A 24 -17.034 13.457 -15.974 1.00 0.00 C ATOM 345 CD PRO A 24 -17.281 13.651 -14.497 1.00 0.00 C ATOM 346 OXT PRO A 24 -17.785 16.972 -17.269 1.00 0.00 O ATOM 0 HA PRO A 24 -15.931 16.548 -15.377 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -16.459 14.869 -17.481 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -15.178 14.458 -16.358 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -17.976 13.381 -16.517 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -16.485 12.533 -16.157 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -18.303 13.386 -14.225 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -16.619 13.027 -13.897 1.00 0.00 H new TER 354 PRO A 24