USER MOD reduce.3.24.130724 H: found=0, std=0, add=239, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 241 hydrogens (2 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 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0.197 (180deg=0.197) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 SER OG : rot 23:sc= 0.00811 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 ASN : amide:sc= 0.0331 K(o=0.033,f=-0.66) USER MOD Single : A 18 SER OG : rot 22:sc= 0.164 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 8.837 6.753 4.025 1.00 0.00 N ATOM 2 CA GLU A 1 7.416 6.299 4.125 1.00 0.00 C ATOM 3 C GLU A 1 7.299 4.833 3.684 1.00 0.00 C ATOM 4 O GLU A 1 6.865 4.535 2.586 1.00 0.00 O ATOM 5 CB GLU A 1 6.629 7.219 3.182 1.00 0.00 C ATOM 6 CG GLU A 1 6.274 8.520 3.912 1.00 0.00 C ATOM 7 CD GLU A 1 4.872 8.980 3.501 1.00 0.00 C ATOM 8 OE1 GLU A 1 4.738 9.514 2.412 1.00 0.00 O ATOM 9 OE2 GLU A 1 3.955 8.794 4.285 1.00 0.00 O ATOM 0 H1 GLU A 1 8.906 7.746 4.326 1.00 0.00 H new ATOM 0 H2 GLU A 1 9.434 6.163 4.639 1.00 0.00 H new ATOM 0 H3 GLU A 1 9.161 6.666 3.041 1.00 0.00 H new ATOM 0 HA GLU A 1 7.035 6.353 5.145 1.00 0.00 H new ATOM 0 HB2 GLU A 1 7.221 7.438 2.294 1.00 0.00 H new ATOM 0 HB3 GLU A 1 5.721 6.720 2.845 1.00 0.00 H new ATOM 0 HG2 GLU A 1 6.314 8.365 4.990 1.00 0.00 H new ATOM 0 HG3 GLU A 1 7.005 9.293 3.673 1.00 0.00 H new ATOM 18 N CYS A 2 7.688 3.919 4.538 1.00 0.00 N ATOM 19 CA CYS A 2 7.608 2.469 4.182 1.00 0.00 C ATOM 20 C CYS A 2 6.465 1.798 4.952 1.00 0.00 C ATOM 21 O CYS A 2 6.558 1.570 6.145 1.00 0.00 O ATOM 22 CB CYS A 2 8.960 1.881 4.599 1.00 0.00 C ATOM 23 SG CYS A 2 9.827 1.262 3.135 1.00 0.00 S ATOM 0 H CYS A 2 8.058 4.115 5.468 1.00 0.00 H new ATOM 0 HA CYS A 2 7.409 2.314 3.122 1.00 0.00 H new ATOM 0 HB2 CYS A 2 9.562 2.642 5.096 1.00 0.00 H new ATOM 0 HB3 CYS A 2 8.812 1.073 5.316 1.00 0.00 H new ATOM 28 N LYS A 3 5.389 1.478 4.277 1.00 0.00 N ATOM 29 CA LYS A 3 4.237 0.817 4.964 1.00 0.00 C ATOM 30 C LYS A 3 4.414 -0.704 4.939 1.00 0.00 C ATOM 31 O LYS A 3 4.717 -1.286 3.911 1.00 0.00 O ATOM 32 CB LYS A 3 2.995 1.227 4.168 1.00 0.00 C ATOM 33 CG LYS A 3 2.495 2.589 4.656 1.00 0.00 C ATOM 34 CD LYS A 3 2.710 3.632 3.559 1.00 0.00 C ATOM 35 CE LYS A 3 2.301 5.014 4.078 1.00 0.00 C ATOM 36 NZ LYS A 3 3.469 5.895 3.793 1.00 0.00 N ATOM 0 H LYS A 3 5.259 1.646 3.279 1.00 0.00 H new ATOM 0 HA LYS A 3 4.158 1.115 6.010 1.00 0.00 H new ATOM 0 HB2 LYS A 3 3.232 1.275 3.105 1.00 0.00 H new ATOM 0 HB3 LYS A 3 2.212 0.478 4.286 1.00 0.00 H new ATOM 0 HG2 LYS A 3 1.438 2.529 4.914 1.00 0.00 H new ATOM 0 HG3 LYS A 3 3.028 2.882 5.561 1.00 0.00 H new ATOM 0 HD2 LYS A 3 3.756 3.642 3.253 1.00 0.00 H new ATOM 0 HD3 LYS A 3 2.122 3.375 2.678 1.00 0.00 H new ATOM 0 HE2 LYS A 3 1.403 5.374 3.576 1.00 0.00 H new ATOM 0 HE3 LYS A 3 2.080 4.985 5.145 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 3.264 6.860 4.121 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 4.307 5.532 4.290 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 3.652 5.909 2.769 1.00 0.00 H new ATOM 50 N GLY A 4 4.227 -1.351 6.062 1.00 0.00 N ATOM 51 CA GLY A 4 4.382 -2.834 6.114 1.00 0.00 C ATOM 52 C GLY A 4 3.107 -3.496 5.591 1.00 0.00 C ATOM 53 O GLY A 4 2.925 -3.649 4.399 1.00 0.00 O ATOM 0 H GLY A 4 3.973 -0.913 6.947 1.00 0.00 H new ATOM 0 HA2 GLY A 4 5.238 -3.143 5.514 1.00 0.00 H new ATOM 0 HA3 GLY A 4 4.578 -3.155 7.137 1.00 0.00 H new ATOM 57 N PHE A 5 2.223 -3.889 6.473 1.00 0.00 N ATOM 58 CA PHE A 5 0.957 -4.544 6.027 1.00 0.00 C ATOM 59 C PHE A 5 -0.238 -3.985 6.807 1.00 0.00 C ATOM 60 O PHE A 5 -0.203 -3.871 8.019 1.00 0.00 O ATOM 61 CB PHE A 5 1.157 -6.032 6.326 1.00 0.00 C ATOM 62 CG PHE A 5 -0.071 -6.805 5.904 1.00 0.00 C ATOM 63 CD1 PHE A 5 -0.417 -6.886 4.550 1.00 0.00 C ATOM 64 CD2 PHE A 5 -0.864 -7.438 6.869 1.00 0.00 C ATOM 65 CE1 PHE A 5 -1.556 -7.601 4.161 1.00 0.00 C ATOM 66 CE2 PHE A 5 -2.002 -8.153 6.480 1.00 0.00 C ATOM 67 CZ PHE A 5 -2.348 -8.234 5.126 1.00 0.00 C ATOM 0 H PHE A 5 2.324 -3.784 7.483 1.00 0.00 H new ATOM 0 HA PHE A 5 0.748 -4.367 4.972 1.00 0.00 H new ATOM 0 HB2 PHE A 5 2.033 -6.405 5.796 1.00 0.00 H new ATOM 0 HB3 PHE A 5 1.342 -6.177 7.390 1.00 0.00 H new ATOM 0 HD1 PHE A 5 0.194 -6.397 3.806 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -0.597 -7.374 7.914 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -1.824 -7.664 3.117 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -2.613 -8.642 7.224 1.00 0.00 H new ATOM 0 HZ PHE A 5 -3.227 -8.785 4.826 1.00 0.00 H new ATOM 77 N GLY A 6 -1.293 -3.635 6.114 1.00 0.00 N ATOM 78 CA GLY A 6 -2.498 -3.078 6.798 1.00 0.00 C ATOM 79 C GLY A 6 -2.242 -1.619 7.195 1.00 0.00 C ATOM 80 O GLY A 6 -2.723 -1.155 8.212 1.00 0.00 O ATOM 0 H GLY A 6 -1.371 -3.712 5.100 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -3.363 -3.138 6.137 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -2.731 -3.670 7.683 1.00 0.00 H new ATOM 84 N LYS A 7 -1.491 -0.894 6.399 1.00 0.00 N ATOM 85 CA LYS A 7 -1.204 0.536 6.726 1.00 0.00 C ATOM 86 C LYS A 7 -1.838 1.449 5.674 1.00 0.00 C ATOM 87 O LYS A 7 -1.502 1.390 4.507 1.00 0.00 O ATOM 88 CB LYS A 7 0.323 0.656 6.701 1.00 0.00 C ATOM 89 CG LYS A 7 0.879 0.468 8.116 1.00 0.00 C ATOM 90 CD LYS A 7 0.480 1.658 8.998 1.00 0.00 C ATOM 91 CE LYS A 7 1.257 2.909 8.567 1.00 0.00 C ATOM 92 NZ LYS A 7 0.225 3.855 8.050 1.00 0.00 N ATOM 0 H LYS A 7 -1.065 -1.233 5.537 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.613 0.831 7.692 1.00 0.00 H new ATOM 0 HB2 LYS A 7 0.745 -0.093 6.031 1.00 0.00 H new ATOM 0 HB3 LYS A 7 0.614 1.632 6.312 1.00 0.00 H new ATOM 0 HG2 LYS A 7 0.497 -0.458 8.546 1.00 0.00 H new ATOM 0 HG3 LYS A 7 1.965 0.379 8.080 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -0.592 1.839 8.917 1.00 0.00 H new ATOM 0 HD3 LYS A 7 0.687 1.433 10.044 1.00 0.00 H new ATOM 0 HE2 LYS A 7 1.802 3.342 9.406 1.00 0.00 H new ATOM 0 HE3 LYS A 7 1.992 2.670 7.798 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 0.685 4.734 7.737 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -0.273 3.420 7.247 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -0.457 4.071 8.805 1.00 0.00 H new ATOM 106 N SER A 8 -2.761 2.288 6.083 1.00 0.00 N ATOM 107 CA SER A 8 -3.438 3.209 5.115 1.00 0.00 C ATOM 108 C SER A 8 -2.406 3.985 4.285 1.00 0.00 C ATOM 109 O SER A 8 -1.481 4.572 4.817 1.00 0.00 O ATOM 110 CB SER A 8 -4.258 4.166 5.981 1.00 0.00 C ATOM 111 OG SER A 8 -5.216 4.832 5.167 1.00 0.00 O ATOM 0 H SER A 8 -3.075 2.374 7.049 1.00 0.00 H new ATOM 0 HA SER A 8 -4.059 2.663 4.405 1.00 0.00 H new ATOM 0 HB2 SER A 8 -4.760 3.615 6.777 1.00 0.00 H new ATOM 0 HB3 SER A 8 -3.603 4.893 6.461 1.00 0.00 H new ATOM 0 HG SER A 8 -5.395 4.295 4.367 1.00 0.00 H new ATOM 117 N CYS A 9 -2.562 3.987 2.983 1.00 0.00 N ATOM 118 CA CYS A 9 -1.595 4.720 2.107 1.00 0.00 C ATOM 119 C CYS A 9 -2.324 5.372 0.924 1.00 0.00 C ATOM 120 O CYS A 9 -3.531 5.277 0.796 1.00 0.00 O ATOM 121 CB CYS A 9 -0.609 3.652 1.616 1.00 0.00 C ATOM 122 SG CYS A 9 -1.507 2.308 0.797 1.00 0.00 S ATOM 0 H CYS A 9 -3.318 3.512 2.489 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.089 5.524 2.641 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.107 4.097 0.924 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.038 3.259 2.457 1.00 0.00 H new ATOM 127 N VAL A 10 -1.594 6.035 0.060 1.00 0.00 N ATOM 128 CA VAL A 10 -2.232 6.699 -1.119 1.00 0.00 C ATOM 129 C VAL A 10 -1.896 5.927 -2.405 1.00 0.00 C ATOM 130 O VAL A 10 -0.737 5.726 -2.720 1.00 0.00 O ATOM 131 CB VAL A 10 -1.628 8.110 -1.160 1.00 0.00 C ATOM 132 CG1 VAL A 10 -2.141 8.855 -2.395 1.00 0.00 C ATOM 133 CG2 VAL A 10 -2.036 8.879 0.101 1.00 0.00 C ATOM 0 H VAL A 10 -0.582 6.145 0.121 1.00 0.00 H new ATOM 0 HA VAL A 10 -3.319 6.727 -1.040 1.00 0.00 H new ATOM 0 HB VAL A 10 -0.542 8.034 -1.207 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -1.710 9.856 -2.421 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -1.851 8.312 -3.294 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -3.228 8.929 -2.350 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -1.607 9.881 0.071 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -3.123 8.951 0.148 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -1.669 8.353 0.982 1.00 0.00 H new ATOM 143 N PRO A 11 -2.927 5.520 -3.110 1.00 0.00 N ATOM 144 CA PRO A 11 -2.736 4.767 -4.378 1.00 0.00 C ATOM 145 C PRO A 11 -2.279 5.710 -5.504 1.00 0.00 C ATOM 146 O PRO A 11 -2.345 6.919 -5.376 1.00 0.00 O ATOM 147 CB PRO A 11 -4.122 4.197 -4.667 1.00 0.00 C ATOM 148 CG PRO A 11 -5.079 5.113 -3.971 1.00 0.00 C ATOM 149 CD PRO A 11 -4.350 5.719 -2.798 1.00 0.00 C ATOM 0 HA PRO A 11 -1.970 3.995 -4.307 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -4.318 4.164 -5.739 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -4.213 3.177 -4.295 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -5.428 5.891 -4.650 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -5.959 4.565 -3.635 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -4.588 6.777 -2.685 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -4.624 5.229 -1.864 1.00 0.00 H new ATOM 157 N GLY A 12 -1.811 5.164 -6.602 1.00 0.00 N ATOM 158 CA GLY A 12 -1.342 6.022 -7.734 1.00 0.00 C ATOM 159 C GLY A 12 0.181 6.151 -7.674 1.00 0.00 C ATOM 160 O GLY A 12 0.885 5.710 -8.563 1.00 0.00 O ATOM 0 H GLY A 12 -1.734 4.160 -6.762 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -1.644 5.585 -8.686 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.804 7.007 -7.674 1.00 0.00 H new ATOM 164 N LYS A 13 0.693 6.738 -6.621 1.00 0.00 N ATOM 165 CA LYS A 13 2.175 6.884 -6.483 1.00 0.00 C ATOM 166 C LYS A 13 2.760 5.663 -5.757 1.00 0.00 C ATOM 167 O LYS A 13 3.944 5.394 -5.846 1.00 0.00 O ATOM 168 CB LYS A 13 2.382 8.155 -5.653 1.00 0.00 C ATOM 169 CG LYS A 13 3.189 9.174 -6.462 1.00 0.00 C ATOM 170 CD LYS A 13 2.592 10.570 -6.264 1.00 0.00 C ATOM 171 CE LYS A 13 3.649 11.633 -6.582 1.00 0.00 C ATOM 172 NZ LYS A 13 2.931 12.669 -7.380 1.00 0.00 N ATOM 0 H LYS A 13 0.148 7.123 -5.850 1.00 0.00 H new ATOM 0 HA LYS A 13 2.673 6.950 -7.450 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.418 8.580 -5.374 1.00 0.00 H new ATOM 0 HB3 LYS A 13 2.905 7.915 -4.727 1.00 0.00 H new ATOM 0 HG2 LYS A 13 4.231 9.164 -6.143 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.176 8.908 -7.519 1.00 0.00 H new ATOM 0 HD2 LYS A 13 1.725 10.700 -6.911 1.00 0.00 H new ATOM 0 HD3 LYS A 13 2.244 10.685 -5.238 1.00 0.00 H new ATOM 0 HE2 LYS A 13 4.067 12.058 -5.670 1.00 0.00 H new ATOM 0 HE3 LYS A 13 4.479 11.207 -7.145 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 3.592 13.431 -7.635 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 2.550 12.237 -8.246 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 2.150 13.062 -6.816 1.00 0.00 H new ATOM 186 N ASN A 14 1.933 4.924 -5.043 1.00 0.00 N ATOM 187 CA ASN A 14 2.412 3.713 -4.304 1.00 0.00 C ATOM 188 C ASN A 14 3.497 4.093 -3.288 1.00 0.00 C ATOM 189 O ASN A 14 4.678 3.927 -3.530 1.00 0.00 O ATOM 190 CB ASN A 14 2.966 2.765 -5.378 1.00 0.00 C ATOM 191 CG ASN A 14 2.942 1.326 -4.854 1.00 0.00 C ATOM 192 OD1 ASN A 14 1.916 0.676 -4.878 1.00 0.00 O ATOM 193 ND2 ASN A 14 4.038 0.798 -4.378 1.00 0.00 N ATOM 0 H ASN A 14 0.936 5.115 -4.943 1.00 0.00 H new ATOM 0 HA ASN A 14 1.610 3.242 -3.735 1.00 0.00 H new ATOM 0 HB2 ASN A 14 2.370 2.842 -6.288 1.00 0.00 H new ATOM 0 HB3 ASN A 14 3.985 3.051 -5.639 1.00 0.00 H new ATOM 0 HD21 ASN A 14 4.032 -0.160 -4.027 1.00 0.00 H new ATOM 0 HD22 ASN A 14 4.900 1.343 -4.358 1.00 0.00 H new ATOM 200 N GLU A 15 3.098 4.595 -2.145 1.00 0.00 N ATOM 201 CA GLU A 15 4.098 4.979 -1.100 1.00 0.00 C ATOM 202 C GLU A 15 4.258 3.834 -0.090 1.00 0.00 C ATOM 203 O GLU A 15 4.329 4.052 1.105 1.00 0.00 O ATOM 204 CB GLU A 15 3.517 6.224 -0.421 1.00 0.00 C ATOM 205 CG GLU A 15 3.639 7.428 -1.360 1.00 0.00 C ATOM 206 CD GLU A 15 2.242 7.887 -1.788 1.00 0.00 C ATOM 207 OE1 GLU A 15 1.694 7.283 -2.696 1.00 0.00 O ATOM 208 OE2 GLU A 15 1.745 8.833 -1.200 1.00 0.00 O ATOM 0 H GLU A 15 2.123 4.755 -1.890 1.00 0.00 H new ATOM 0 HA GLU A 15 5.084 5.178 -1.521 1.00 0.00 H new ATOM 0 HB2 GLU A 15 2.471 6.055 -0.164 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.046 6.422 0.511 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.163 8.242 -0.859 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.230 7.161 -2.236 1.00 0.00 H new ATOM 215 N CYS A 16 4.313 2.615 -0.568 1.00 0.00 N ATOM 216 CA CYS A 16 4.464 1.446 0.349 1.00 0.00 C ATOM 217 C CYS A 16 5.908 0.933 0.325 1.00 0.00 C ATOM 218 O CYS A 16 6.700 1.318 -0.516 1.00 0.00 O ATOM 219 CB CYS A 16 3.506 0.386 -0.203 1.00 0.00 C ATOM 220 SG CYS A 16 1.966 0.412 0.746 1.00 0.00 S ATOM 0 H CYS A 16 4.259 2.380 -1.559 1.00 0.00 H new ATOM 0 HA CYS A 16 4.239 1.701 1.384 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.300 0.579 -1.256 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.965 -0.601 -0.144 1.00 0.00 H new ATOM 225 N CYS A 17 6.253 0.065 1.243 1.00 0.00 N ATOM 226 CA CYS A 17 7.646 -0.482 1.281 1.00 0.00 C ATOM 227 C CYS A 17 7.794 -1.639 0.283 1.00 0.00 C ATOM 228 O CYS A 17 6.826 -2.102 -0.291 1.00 0.00 O ATOM 229 CB CYS A 17 7.839 -0.983 2.715 1.00 0.00 C ATOM 230 SG CYS A 17 9.563 -0.740 3.213 1.00 0.00 S ATOM 0 H CYS A 17 5.630 -0.289 1.969 1.00 0.00 H new ATOM 0 HA CYS A 17 8.388 0.268 1.007 1.00 0.00 H new ATOM 0 HB2 CYS A 17 7.175 -0.446 3.392 1.00 0.00 H new ATOM 0 HB3 CYS A 17 7.576 -2.039 2.781 1.00 0.00 H new ATOM 235 N SER A 18 9.003 -2.108 0.077 1.00 0.00 N ATOM 236 CA SER A 18 9.225 -3.239 -0.882 1.00 0.00 C ATOM 237 C SER A 18 8.497 -4.498 -0.391 1.00 0.00 C ATOM 238 O SER A 18 8.560 -4.848 0.773 1.00 0.00 O ATOM 239 CB SER A 18 10.740 -3.464 -0.907 1.00 0.00 C ATOM 240 OG SER A 18 11.211 -3.694 0.416 1.00 0.00 O ATOM 0 H SER A 18 9.846 -1.756 0.532 1.00 0.00 H new ATOM 0 HA SER A 18 8.838 -3.015 -1.876 1.00 0.00 H new ATOM 0 HB2 SER A 18 10.981 -4.316 -1.543 1.00 0.00 H new ATOM 0 HB3 SER A 18 11.240 -2.595 -1.336 1.00 0.00 H new ATOM 0 HG SER A 18 10.469 -3.999 0.979 1.00 0.00 H new ATOM 246 N GLY A 19 7.794 -5.169 -1.270 1.00 0.00 N ATOM 247 CA GLY A 19 7.045 -6.396 -0.861 1.00 0.00 C ATOM 248 C GLY A 19 5.557 -6.062 -0.683 1.00 0.00 C ATOM 249 O GLY A 19 4.716 -6.941 -0.699 1.00 0.00 O ATOM 0 H GLY A 19 7.707 -4.919 -2.255 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.165 -7.174 -1.615 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.453 -6.789 0.070 1.00 0.00 H new ATOM 253 N TYR A 20 5.226 -4.801 -0.511 1.00 0.00 N ATOM 254 CA TYR A 20 3.795 -4.409 -0.330 1.00 0.00 C ATOM 255 C TYR A 20 3.421 -3.300 -1.321 1.00 0.00 C ATOM 256 O TYR A 20 4.259 -2.526 -1.744 1.00 0.00 O ATOM 257 CB TYR A 20 3.698 -3.888 1.108 1.00 0.00 C ATOM 258 CG TYR A 20 4.076 -4.979 2.084 1.00 0.00 C ATOM 259 CD1 TYR A 20 3.125 -5.928 2.477 1.00 0.00 C ATOM 260 CD2 TYR A 20 5.375 -5.034 2.602 1.00 0.00 C ATOM 261 CE1 TYR A 20 3.473 -6.931 3.388 1.00 0.00 C ATOM 262 CE2 TYR A 20 5.724 -6.038 3.512 1.00 0.00 C ATOM 263 CZ TYR A 20 4.772 -6.987 3.905 1.00 0.00 C ATOM 264 OH TYR A 20 5.115 -7.976 4.805 1.00 0.00 O ATOM 0 H TYR A 20 5.890 -4.027 -0.489 1.00 0.00 H new ATOM 0 HA TYR A 20 3.117 -5.244 -0.508 1.00 0.00 H new ATOM 0 HB2 TYR A 20 4.357 -3.030 1.237 1.00 0.00 H new ATOM 0 HB3 TYR A 20 2.684 -3.544 1.310 1.00 0.00 H new ATOM 0 HD1 TYR A 20 2.123 -5.886 2.077 1.00 0.00 H new ATOM 0 HD2 TYR A 20 6.108 -4.301 2.299 1.00 0.00 H new ATOM 0 HE1 TYR A 20 2.739 -7.662 3.692 1.00 0.00 H new ATOM 0 HE2 TYR A 20 6.727 -6.081 3.911 1.00 0.00 H new ATOM 0 HH TYR A 20 6.054 -7.871 5.064 1.00 0.00 H new ATOM 274 N ALA A 21 2.167 -3.217 -1.687 1.00 0.00 N ATOM 275 CA ALA A 21 1.727 -2.158 -2.646 1.00 0.00 C ATOM 276 C ALA A 21 0.432 -1.501 -2.153 1.00 0.00 C ATOM 277 O ALA A 21 -0.439 -2.157 -1.611 1.00 0.00 O ATOM 278 CB ALA A 21 1.489 -2.892 -3.966 1.00 0.00 C ATOM 0 H ALA A 21 1.427 -3.839 -1.362 1.00 0.00 H new ATOM 0 HA ALA A 21 2.465 -1.363 -2.750 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.162 -2.180 -4.724 1.00 0.00 H new ATOM 0 HB2 ALA A 21 2.415 -3.368 -4.290 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.720 -3.652 -3.826 1.00 0.00 H new ATOM 284 N CYS A 22 0.300 -0.211 -2.341 1.00 0.00 N ATOM 285 CA CYS A 22 -0.940 0.495 -1.886 1.00 0.00 C ATOM 286 C CYS A 22 -2.142 0.050 -2.729 1.00 0.00 C ATOM 287 O CYS A 22 -2.125 0.137 -3.943 1.00 0.00 O ATOM 288 CB CYS A 22 -0.655 1.986 -2.095 1.00 0.00 C ATOM 289 SG CYS A 22 -1.798 2.967 -1.091 1.00 0.00 S ATOM 0 H CYS A 22 0.996 0.384 -2.790 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.182 0.273 -0.847 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.375 2.212 -1.818 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.766 2.244 -3.148 1.00 0.00 H new ATOM 294 N ASN A 23 -3.179 -0.433 -2.091 1.00 0.00 N ATOM 295 CA ASN A 23 -4.386 -0.895 -2.845 1.00 0.00 C ATOM 296 C ASN A 23 -5.559 0.070 -2.630 1.00 0.00 C ATOM 297 O ASN A 23 -5.586 0.827 -1.677 1.00 0.00 O ATOM 298 CB ASN A 23 -4.712 -2.273 -2.260 1.00 0.00 C ATOM 299 CG ASN A 23 -4.803 -3.302 -3.389 1.00 0.00 C ATOM 300 OD1 ASN A 23 -3.812 -3.895 -3.767 1.00 0.00 O ATOM 301 ND2 ASN A 23 -5.959 -3.542 -3.948 1.00 0.00 N ATOM 0 H ASN A 23 -3.242 -0.528 -1.077 1.00 0.00 H new ATOM 0 HA ASN A 23 -4.207 -0.935 -3.919 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -3.942 -2.568 -1.547 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -5.654 -2.234 -1.714 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -6.029 -4.227 -4.701 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -6.792 -3.045 -3.632 1.00 0.00 H new ATOM 308 N SER A 24 -6.529 0.041 -3.512 1.00 0.00 N ATOM 309 CA SER A 24 -7.712 0.947 -3.370 1.00 0.00 C ATOM 310 C SER A 24 -8.866 0.222 -2.659 1.00 0.00 C ATOM 311 O SER A 24 -9.704 0.847 -2.035 1.00 0.00 O ATOM 312 CB SER A 24 -8.110 1.315 -4.801 1.00 0.00 C ATOM 313 OG SER A 24 -7.291 2.385 -5.256 1.00 0.00 O ATOM 0 H SER A 24 -6.552 -0.573 -4.326 1.00 0.00 H new ATOM 0 HA SER A 24 -7.480 1.828 -2.772 1.00 0.00 H new ATOM 0 HB2 SER A 24 -7.997 0.451 -5.456 1.00 0.00 H new ATOM 0 HB3 SER A 24 -9.160 1.605 -4.835 1.00 0.00 H new ATOM 0 HG SER A 24 -7.542 2.622 -6.173 1.00 0.00 H new ATOM 319 N ARG A 25 -8.915 -1.090 -2.746 1.00 0.00 N ATOM 320 CA ARG A 25 -10.012 -1.858 -2.072 1.00 0.00 C ATOM 321 C ARG A 25 -9.994 -1.591 -0.562 1.00 0.00 C ATOM 322 O ARG A 25 -10.998 -1.238 0.027 1.00 0.00 O ATOM 323 CB ARG A 25 -9.705 -3.332 -2.355 1.00 0.00 C ATOM 324 CG ARG A 25 -10.153 -3.688 -3.775 1.00 0.00 C ATOM 325 CD ARG A 25 -9.558 -5.042 -4.178 1.00 0.00 C ATOM 326 NE ARG A 25 -10.429 -6.062 -3.526 1.00 0.00 N ATOM 327 CZ ARG A 25 -9.894 -7.039 -2.841 1.00 0.00 C ATOM 328 NH1 ARG A 25 -9.562 -6.855 -1.589 1.00 0.00 N ATOM 329 NH2 ARG A 25 -9.694 -8.200 -3.408 1.00 0.00 N ATOM 0 H ARG A 25 -8.241 -1.661 -3.256 1.00 0.00 H new ATOM 0 HA ARG A 25 -10.998 -1.570 -2.438 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -8.637 -3.519 -2.242 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -10.218 -3.966 -1.632 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -11.241 -3.728 -3.824 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -9.831 -2.916 -4.473 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -9.553 -5.163 -5.261 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -8.525 -5.134 -3.842 1.00 0.00 H new ATOM 0 HE ARG A 25 -11.443 -5.997 -3.614 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -9.720 -5.949 -1.147 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -9.145 -7.617 -1.055 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -9.955 -8.343 -4.384 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -9.277 -8.963 -2.875 1.00 0.00 H new ATOM 343 N ASP A 26 -8.852 -1.751 0.061 1.00 0.00 N ATOM 344 CA ASP A 26 -8.747 -1.501 1.531 1.00 0.00 C ATOM 345 C ASP A 26 -8.089 -0.138 1.803 1.00 0.00 C ATOM 346 O ASP A 26 -7.993 0.289 2.940 1.00 0.00 O ATOM 347 CB ASP A 26 -7.865 -2.633 2.061 1.00 0.00 C ATOM 348 CG ASP A 26 -8.702 -3.900 2.251 1.00 0.00 C ATOM 349 OD1 ASP A 26 -8.951 -4.576 1.266 1.00 0.00 O ATOM 350 OD2 ASP A 26 -9.076 -4.174 3.378 1.00 0.00 O ATOM 0 H ASP A 26 -7.985 -2.045 -0.388 1.00 0.00 H new ATOM 0 HA ASP A 26 -9.725 -1.479 2.012 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -7.049 -2.827 1.365 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -7.413 -2.340 3.008 1.00 0.00 H new ATOM 355 N LYS A 27 -7.633 0.545 0.770 1.00 0.00 N ATOM 356 CA LYS A 27 -6.976 1.882 0.951 1.00 0.00 C ATOM 357 C LYS A 27 -5.770 1.773 1.898 1.00 0.00 C ATOM 358 O LYS A 27 -5.485 2.680 2.660 1.00 0.00 O ATOM 359 CB LYS A 27 -8.061 2.795 1.541 1.00 0.00 C ATOM 360 CG LYS A 27 -9.207 2.949 0.535 1.00 0.00 C ATOM 361 CD LYS A 27 -10.480 2.314 1.101 1.00 0.00 C ATOM 362 CE LYS A 27 -11.284 3.370 1.868 1.00 0.00 C ATOM 363 NZ LYS A 27 -11.535 2.774 3.213 1.00 0.00 N ATOM 0 H LYS A 27 -7.690 0.227 -0.198 1.00 0.00 H new ATOM 0 HA LYS A 27 -6.591 2.275 0.010 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -8.437 2.374 2.474 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -7.639 3.771 1.779 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -9.379 4.004 0.324 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -8.941 2.474 -0.409 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -11.082 1.900 0.292 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -10.223 1.487 1.763 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -10.729 4.304 1.949 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -12.220 3.599 1.358 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -12.081 3.443 3.793 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -12.072 1.890 3.106 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -10.627 2.574 3.679 1.00 0.00 H new ATOM 377 N TRP A 28 -5.056 0.672 1.849 1.00 0.00 N ATOM 378 CA TRP A 28 -3.866 0.508 2.741 1.00 0.00 C ATOM 379 C TRP A 28 -2.741 -0.253 2.023 1.00 0.00 C ATOM 380 O TRP A 28 -2.793 -0.472 0.826 1.00 0.00 O ATOM 381 CB TRP A 28 -4.382 -0.254 3.980 1.00 0.00 C ATOM 382 CG TRP A 28 -4.770 -1.679 3.666 1.00 0.00 C ATOM 383 CD1 TRP A 28 -4.636 -2.310 2.471 1.00 0.00 C ATOM 384 CD2 TRP A 28 -5.359 -2.657 4.571 1.00 0.00 C ATOM 385 NE1 TRP A 28 -5.098 -3.607 2.594 1.00 0.00 N ATOM 386 CE2 TRP A 28 -5.555 -3.869 3.869 1.00 0.00 C ATOM 387 CE3 TRP A 28 -5.736 -2.606 5.925 1.00 0.00 C ATOM 388 CZ2 TRP A 28 -6.106 -4.991 4.487 1.00 0.00 C ATOM 389 CZ3 TRP A 28 -6.292 -3.733 6.550 1.00 0.00 C ATOM 390 CH2 TRP A 28 -6.476 -4.923 5.833 1.00 0.00 C ATOM 0 H TRP A 28 -5.246 -0.117 1.231 1.00 0.00 H new ATOM 0 HA TRP A 28 -3.433 1.467 3.025 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -3.610 -0.253 4.750 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -5.244 0.271 4.392 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -4.234 -1.870 1.571 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -5.101 -4.288 1.834 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -5.597 -1.694 6.487 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -6.246 -5.906 3.930 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -6.580 -3.683 7.590 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -6.903 -5.787 6.320 1.00 0.00 H new ATOM 401 N CYS A 29 -1.720 -0.645 2.743 1.00 0.00 N ATOM 402 CA CYS A 29 -0.586 -1.378 2.105 1.00 0.00 C ATOM 403 C CYS A 29 -0.881 -2.881 2.047 1.00 0.00 C ATOM 404 O CYS A 29 -0.941 -3.552 3.060 1.00 0.00 O ATOM 405 CB CYS A 29 0.627 -1.103 2.998 1.00 0.00 C ATOM 406 SG CYS A 29 2.136 -1.161 2.001 1.00 0.00 S ATOM 0 H CYS A 29 -1.623 -0.488 3.746 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.418 -1.051 1.079 1.00 0.00 H new ATOM 0 HB2 CYS A 29 0.529 -0.126 3.472 1.00 0.00 H new ATOM 0 HB3 CYS A 29 0.678 -1.842 3.798 1.00 0.00 H new ATOM 411 N LYS A 30 -1.055 -3.409 0.862 1.00 0.00 N ATOM 412 CA LYS A 30 -1.334 -4.870 0.715 1.00 0.00 C ATOM 413 C LYS A 30 -0.042 -5.602 0.334 1.00 0.00 C ATOM 414 O LYS A 30 0.993 -4.990 0.163 1.00 0.00 O ATOM 415 CB LYS A 30 -2.366 -4.968 -0.414 1.00 0.00 C ATOM 416 CG LYS A 30 -3.489 -5.927 -0.008 1.00 0.00 C ATOM 417 CD LYS A 30 -3.693 -6.973 -1.107 1.00 0.00 C ATOM 418 CE LYS A 30 -5.170 -7.375 -1.166 1.00 0.00 C ATOM 419 NZ LYS A 30 -5.381 -7.881 -2.553 1.00 0.00 N ATOM 0 H LYS A 30 -1.016 -2.888 -0.014 1.00 0.00 H new ATOM 0 HA LYS A 30 -1.704 -5.323 1.635 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -2.778 -3.982 -0.630 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -1.887 -5.320 -1.328 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -3.240 -6.417 0.933 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -4.413 -5.372 0.156 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -3.376 -6.571 -2.069 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -3.075 -7.849 -0.909 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -5.399 -8.143 -0.427 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -5.819 -6.525 -0.954 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -6.372 -8.175 -2.668 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -5.162 -7.127 -3.235 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -4.756 -8.694 -2.725 1.00 0.00 H new ATOM 433 N VAL A 31 -0.091 -6.903 0.198 1.00 0.00 N ATOM 434 CA VAL A 31 1.146 -7.661 -0.175 1.00 0.00 C ATOM 435 C VAL A 31 1.237 -7.802 -1.700 1.00 0.00 C ATOM 436 O VAL A 31 0.236 -7.808 -2.392 1.00 0.00 O ATOM 437 CB VAL A 31 1.002 -9.037 0.487 1.00 0.00 C ATOM 438 CG1 VAL A 31 2.266 -9.864 0.233 1.00 0.00 C ATOM 439 CG2 VAL A 31 0.809 -8.866 1.998 1.00 0.00 C ATOM 0 H VAL A 31 -0.928 -7.472 0.328 1.00 0.00 H new ATOM 0 HA VAL A 31 2.052 -7.152 0.155 1.00 0.00 H new ATOM 0 HB VAL A 31 0.137 -9.548 0.064 1.00 0.00 H new ATOM 0 HG11 VAL A 31 2.162 -10.841 0.704 1.00 0.00 H new ATOM 0 HG12 VAL A 31 2.408 -9.992 -0.840 1.00 0.00 H new ATOM 0 HG13 VAL A 31 3.129 -9.348 0.654 1.00 0.00 H new ATOM 0 HG21 VAL A 31 0.707 -9.846 2.465 1.00 0.00 H new ATOM 0 HG22 VAL A 31 1.673 -8.351 2.419 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -0.090 -8.279 2.186 1.00 0.00 H new ATOM 449 N LEU A 32 2.433 -7.917 -2.224 1.00 0.00 N ATOM 450 CA LEU A 32 2.599 -8.060 -3.705 1.00 0.00 C ATOM 451 C LEU A 32 2.095 -9.432 -4.164 1.00 0.00 C ATOM 452 O LEU A 32 1.294 -9.534 -5.074 1.00 0.00 O ATOM 453 CB LEU A 32 4.105 -7.922 -3.964 1.00 0.00 C ATOM 454 CG LEU A 32 4.372 -6.701 -4.852 1.00 0.00 C ATOM 455 CD1 LEU A 32 3.673 -6.880 -6.203 1.00 0.00 C ATOM 456 CD2 LEU A 32 3.842 -5.438 -4.163 1.00 0.00 C ATOM 0 H LEU A 32 3.302 -7.918 -1.690 1.00 0.00 H new ATOM 0 HA LEU A 32 2.028 -7.311 -4.254 1.00 0.00 H new ATOM 0 HB2 LEU A 32 4.637 -7.818 -3.019 1.00 0.00 H new ATOM 0 HB3 LEU A 32 4.484 -8.823 -4.446 1.00 0.00 H new ATOM 0 HG LEU A 32 5.446 -6.603 -5.013 1.00 0.00 H new ATOM 0 HD11 LEU A 32 3.866 -6.010 -6.830 1.00 0.00 H new ATOM 0 HD12 LEU A 32 4.056 -7.774 -6.695 1.00 0.00 H new ATOM 0 HD13 LEU A 32 2.599 -6.984 -6.046 1.00 0.00 H new ATOM 0 HD21 LEU A 32 4.033 -4.571 -4.796 1.00 0.00 H new ATOM 0 HD22 LEU A 32 2.769 -5.537 -3.997 1.00 0.00 H new ATOM 0 HD23 LEU A 32 4.347 -5.307 -3.206 1.00 0.00 H new ATOM 468 N LEU A 33 2.558 -10.482 -3.537 1.00 0.00 N ATOM 469 CA LEU A 33 2.111 -11.855 -3.924 1.00 0.00 C ATOM 470 C LEU A 33 1.626 -12.625 -2.689 1.00 0.00 C ATOM 471 O LEU A 33 2.521 -12.812 -1.879 1.00 0.00 O ATOM 472 CB LEU A 33 3.349 -12.523 -4.528 1.00 0.00 C ATOM 473 CG LEU A 33 3.493 -12.105 -5.995 1.00 0.00 C ATOM 474 CD1 LEU A 33 4.967 -11.849 -6.316 1.00 0.00 C ATOM 475 CD2 LEU A 33 2.960 -13.220 -6.900 1.00 0.00 C ATOM 0 H LEU A 33 3.230 -10.448 -2.770 1.00 0.00 H new ATOM 0 HA LEU A 33 1.279 -11.834 -4.628 1.00 0.00 H new ATOM 0 HB2 LEU A 33 4.239 -12.236 -3.968 1.00 0.00 H new ATOM 0 HB3 LEU A 33 3.262 -13.607 -4.455 1.00 0.00 H new ATOM 0 HG LEU A 33 2.922 -11.192 -6.167 1.00 0.00 H new ATOM 0 HD11 LEU A 33 5.066 -11.552 -7.360 1.00 0.00 H new ATOM 0 HD12 LEU A 33 5.346 -11.053 -5.675 1.00 0.00 H new ATOM 0 HD13 LEU A 33 5.541 -12.759 -6.142 1.00 0.00 H new ATOM 0 HD21 LEU A 33 3.063 -12.922 -7.943 1.00 0.00 H new ATOM 0 HD22 LEU A 33 3.529 -14.133 -6.726 1.00 0.00 H new ATOM 0 HD23 LEU A 33 1.908 -13.399 -6.676 1.00 0.00 H new HETATM 487 N NH2 A 34 0.540 -12.026 -2.256 1.00 0.00 N TER 490 NH2 A 34