USER MOD reduce.3.24.130724 H: found=0, std=0, add=498, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 498 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 Set 1.1: A 13 SER OG : rot 144:sc= 1.32 USER MOD Set 1.2: A 35 HIS : no HE2:sc= 0.835 K(o=2.2,f=-2.6) USER MOD Set 2.1: A 1 MET CE :methyl 142:sc= 0 (180deg=-0.278) USER MOD Set 2.2: A 23 TYR OH : rot 58:sc= 0.0932 USER MOD Single : A 1 MET N :NH3+ -165:sc= 0 (180deg=-0.0588) USER MOD Single : A 2 ASN : amide:sc= -1.54 K(o=-1.5,f=-0.37) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 130:sc= 0.0544 USER MOD Single : A 33 SER OG : rot 44:sc= 0.0211 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 58 LYS NZ :NH3+ 163:sc= -1.76! (180deg=-2.19!) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -8.397 -1.531 -4.928 1.00 0.00 N ATOM 2 CA MET A 1 -7.787 -0.291 -4.366 1.00 0.00 C ATOM 3 C MET A 1 -6.598 -0.627 -3.463 1.00 0.00 C ATOM 4 O MET A 1 -5.459 -0.262 -3.763 1.00 0.00 O ATOM 5 CB MET A 1 -8.857 0.479 -3.578 1.00 0.00 C ATOM 6 CG MET A 1 -9.910 1.139 -4.457 1.00 0.00 C ATOM 7 SD MET A 1 -11.576 0.994 -3.779 1.00 0.00 S ATOM 8 CE MET A 1 -11.356 1.738 -2.165 1.00 0.00 C ATOM 0 H1 MET A 1 -9.023 -1.282 -5.720 1.00 0.00 H new ATOM 0 H2 MET A 1 -7.645 -2.165 -5.267 1.00 0.00 H new ATOM 0 H3 MET A 1 -8.949 -2.012 -4.189 1.00 0.00 H new ATOM 0 HA MET A 1 -7.417 0.327 -5.184 1.00 0.00 H new ATOM 0 HB2 MET A 1 -9.350 -0.206 -2.888 1.00 0.00 H new ATOM 0 HB3 MET A 1 -8.370 1.244 -2.974 1.00 0.00 H new ATOM 0 HG2 MET A 1 -9.664 2.193 -4.582 1.00 0.00 H new ATOM 0 HG3 MET A 1 -9.885 0.686 -5.448 1.00 0.00 H new ATOM 0 HE1 MET A 1 -12.240 2.323 -1.911 1.00 0.00 H new ATOM 0 HE2 MET A 1 -11.212 0.955 -1.420 1.00 0.00 H new ATOM 0 HE3 MET A 1 -10.482 2.389 -2.181 1.00 0.00 H new ATOM 20 N ASN A 2 -6.868 -1.327 -2.360 1.00 0.00 N ATOM 21 CA ASN A 2 -5.824 -1.719 -1.418 1.00 0.00 C ATOM 22 C ASN A 2 -5.235 -3.079 -1.793 1.00 0.00 C ATOM 23 O ASN A 2 -5.948 -3.967 -2.264 1.00 0.00 O ATOM 24 CB ASN A 2 -6.375 -1.772 0.010 1.00 0.00 C ATOM 25 CG ASN A 2 -7.050 -0.479 0.431 1.00 0.00 C ATOM 26 OD1 ASN A 2 -8.199 -0.483 0.869 1.00 0.00 O ATOM 27 ND2 ASN A 2 -6.341 0.636 0.301 1.00 0.00 N ATOM 0 H ASN A 2 -7.805 -1.634 -2.098 1.00 0.00 H new ATOM 0 HA ASN A 2 -5.035 -0.969 -1.466 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -7.090 -2.591 0.088 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -5.561 -1.992 0.700 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -6.747 1.533 0.569 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -5.390 0.596 -0.067 1.00 0.00 H new ATOM 34 N VAL A 3 -3.933 -3.229 -1.574 1.00 0.00 N ATOM 35 CA VAL A 3 -3.230 -4.471 -1.877 1.00 0.00 C ATOM 36 C VAL A 3 -2.771 -5.155 -0.589 1.00 0.00 C ATOM 37 O VAL A 3 -2.315 -4.488 0.343 1.00 0.00 O ATOM 38 CB VAL A 3 -2.007 -4.223 -2.786 1.00 0.00 C ATOM 39 CG1 VAL A 3 -1.413 -5.542 -3.261 1.00 0.00 C ATOM 40 CG2 VAL A 3 -2.387 -3.345 -3.971 1.00 0.00 C ATOM 0 H VAL A 3 -3.338 -2.498 -1.184 1.00 0.00 H new ATOM 0 HA VAL A 3 -3.930 -5.118 -2.406 1.00 0.00 H new ATOM 0 HB VAL A 3 -1.249 -3.699 -2.203 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -0.552 -5.344 -3.900 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -1.098 -6.130 -2.399 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -2.163 -6.097 -3.824 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -1.511 -3.182 -4.599 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -3.165 -3.838 -4.554 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -2.757 -2.386 -3.609 1.00 0.00 H new ATOM 50 N THR A 4 -2.889 -6.482 -0.543 1.00 0.00 N ATOM 51 CA THR A 4 -2.487 -7.241 0.638 1.00 0.00 C ATOM 52 C THR A 4 -0.966 -7.325 0.717 1.00 0.00 C ATOM 53 O THR A 4 -0.320 -7.946 -0.132 1.00 0.00 O ATOM 54 CB THR A 4 -3.090 -8.652 0.608 1.00 0.00 C ATOM 55 OG1 THR A 4 -4.414 -8.630 0.091 1.00 0.00 O ATOM 56 CG2 THR A 4 -3.138 -9.314 1.968 1.00 0.00 C ATOM 0 H THR A 4 -3.258 -7.050 -1.306 1.00 0.00 H new ATOM 0 HA THR A 4 -2.861 -6.724 1.521 1.00 0.00 H new ATOM 0 HB THR A 4 -2.427 -9.230 -0.036 1.00 0.00 H new ATOM 0 HG1 THR A 4 -4.776 -9.541 0.080 1.00 0.00 H new ATOM 0 HG21 THR A 4 -3.575 -10.308 1.874 1.00 0.00 H new ATOM 0 HG22 THR A 4 -2.127 -9.399 2.367 1.00 0.00 H new ATOM 0 HG23 THR A 4 -3.746 -8.713 2.644 1.00 0.00 H new ATOM 64 N VAL A 5 -0.401 -6.684 1.739 1.00 0.00 N ATOM 65 CA VAL A 5 1.044 -6.663 1.937 1.00 0.00 C ATOM 66 C VAL A 5 1.443 -7.409 3.208 1.00 0.00 C ATOM 67 O VAL A 5 0.821 -7.243 4.261 1.00 0.00 O ATOM 68 CB VAL A 5 1.584 -5.217 2.003 1.00 0.00 C ATOM 69 CG1 VAL A 5 1.421 -4.525 0.657 1.00 0.00 C ATOM 70 CG2 VAL A 5 0.888 -4.420 3.101 1.00 0.00 C ATOM 0 H VAL A 5 -0.927 -6.170 2.446 1.00 0.00 H new ATOM 0 HA VAL A 5 1.486 -7.167 1.077 1.00 0.00 H new ATOM 0 HB VAL A 5 2.646 -5.265 2.244 1.00 0.00 H new ATOM 0 HG11 VAL A 5 1.807 -3.508 0.722 1.00 0.00 H new ATOM 0 HG12 VAL A 5 1.974 -5.075 -0.104 1.00 0.00 H new ATOM 0 HG13 VAL A 5 0.365 -4.496 0.388 1.00 0.00 H new ATOM 0 HG21 VAL A 5 1.288 -3.406 3.124 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -0.183 -4.383 2.901 1.00 0.00 H new ATOM 0 HG23 VAL A 5 1.060 -4.900 4.064 1.00 0.00 H new ATOM 80 N GLU A 6 2.488 -8.229 3.103 1.00 0.00 N ATOM 81 CA GLU A 6 2.978 -8.999 4.241 1.00 0.00 C ATOM 82 C GLU A 6 3.878 -8.139 5.122 1.00 0.00 C ATOM 83 O GLU A 6 4.955 -7.710 4.700 1.00 0.00 O ATOM 84 CB GLU A 6 3.736 -10.242 3.763 1.00 0.00 C ATOM 85 CG GLU A 6 3.823 -11.345 4.810 1.00 0.00 C ATOM 86 CD GLU A 6 4.614 -12.553 4.338 1.00 0.00 C ATOM 87 OE1 GLU A 6 5.640 -12.368 3.646 1.00 0.00 O ATOM 88 OE2 GLU A 6 4.209 -13.688 4.665 1.00 0.00 O ATOM 0 H GLU A 6 3.011 -8.376 2.240 1.00 0.00 H new ATOM 0 HA GLU A 6 2.120 -9.321 4.831 1.00 0.00 H new ATOM 0 HB2 GLU A 6 3.246 -10.636 2.873 1.00 0.00 H new ATOM 0 HB3 GLU A 6 4.745 -9.951 3.469 1.00 0.00 H new ATOM 0 HG2 GLU A 6 4.285 -10.945 5.713 1.00 0.00 H new ATOM 0 HG3 GLU A 6 2.816 -11.661 5.081 1.00 0.00 H new ATOM 95 N VAL A 7 3.426 -7.888 6.347 1.00 0.00 N ATOM 96 CA VAL A 7 4.181 -7.081 7.298 1.00 0.00 C ATOM 97 C VAL A 7 5.121 -7.962 8.114 1.00 0.00 C ATOM 98 O VAL A 7 4.720 -9.017 8.606 1.00 0.00 O ATOM 99 CB VAL A 7 3.246 -6.310 8.259 1.00 0.00 C ATOM 100 CG1 VAL A 7 4.011 -5.227 9.009 1.00 0.00 C ATOM 101 CG2 VAL A 7 2.065 -5.708 7.504 1.00 0.00 C ATOM 0 H VAL A 7 2.536 -8.234 6.705 1.00 0.00 H new ATOM 0 HA VAL A 7 4.759 -6.358 6.722 1.00 0.00 H new ATOM 0 HB VAL A 7 2.857 -7.020 8.989 1.00 0.00 H new ATOM 0 HG11 VAL A 7 3.332 -4.699 9.678 1.00 0.00 H new ATOM 0 HG12 VAL A 7 4.812 -5.684 9.591 1.00 0.00 H new ATOM 0 HG13 VAL A 7 4.438 -4.522 8.295 1.00 0.00 H new ATOM 0 HG21 VAL A 7 1.423 -5.171 8.202 1.00 0.00 H new ATOM 0 HG22 VAL A 7 2.432 -5.018 6.745 1.00 0.00 H new ATOM 0 HG23 VAL A 7 1.495 -6.504 7.025 1.00 0.00 H new ATOM 111 N VAL A 8 6.372 -7.530 8.259 1.00 0.00 N ATOM 112 CA VAL A 8 7.351 -8.297 9.024 1.00 0.00 C ATOM 113 C VAL A 8 7.126 -8.094 10.522 1.00 0.00 C ATOM 114 O VAL A 8 7.173 -6.966 11.020 1.00 0.00 O ATOM 115 CB VAL A 8 8.802 -7.903 8.656 1.00 0.00 C ATOM 116 CG1 VAL A 8 9.803 -8.830 9.333 1.00 0.00 C ATOM 117 CG2 VAL A 8 8.992 -7.919 7.144 1.00 0.00 C ATOM 0 H VAL A 8 6.729 -6.661 7.861 1.00 0.00 H new ATOM 0 HA VAL A 8 7.213 -9.349 8.772 1.00 0.00 H new ATOM 0 HB VAL A 8 8.982 -6.890 9.015 1.00 0.00 H new ATOM 0 HG11 VAL A 8 10.816 -8.534 9.060 1.00 0.00 H new ATOM 0 HG12 VAL A 8 9.685 -8.765 10.415 1.00 0.00 H new ATOM 0 HG13 VAL A 8 9.625 -9.856 9.010 1.00 0.00 H new ATOM 0 HG21 VAL A 8 10.018 -7.640 6.903 1.00 0.00 H new ATOM 0 HG22 VAL A 8 8.789 -8.920 6.762 1.00 0.00 H new ATOM 0 HG23 VAL A 8 8.305 -7.209 6.683 1.00 0.00 H new ATOM 127 N GLY A 9 6.863 -9.194 11.230 1.00 0.00 N ATOM 128 CA GLY A 9 6.614 -9.124 12.663 1.00 0.00 C ATOM 129 C GLY A 9 5.132 -9.022 12.993 1.00 0.00 C ATOM 130 O GLY A 9 4.639 -9.713 13.884 1.00 0.00 O ATOM 0 H GLY A 9 6.818 -10.133 10.835 1.00 0.00 H new ATOM 0 HA2 GLY A 9 7.030 -10.009 13.144 1.00 0.00 H new ATOM 0 HA3 GLY A 9 7.135 -8.261 13.077 1.00 0.00 H new ATOM 134 N GLU A 10 4.426 -8.157 12.263 1.00 0.00 N ATOM 135 CA GLU A 10 2.991 -7.950 12.461 1.00 0.00 C ATOM 136 C GLU A 10 2.176 -8.731 11.425 1.00 0.00 C ATOM 137 O GLU A 10 2.718 -9.183 10.414 1.00 0.00 O ATOM 138 CB GLU A 10 2.662 -6.457 12.378 1.00 0.00 C ATOM 139 CG GLU A 10 1.479 -6.032 13.236 1.00 0.00 C ATOM 140 CD GLU A 10 0.417 -5.305 12.436 1.00 0.00 C ATOM 141 OE1 GLU A 10 -0.299 -5.968 11.655 1.00 0.00 O ATOM 142 OE2 GLU A 10 0.306 -4.069 12.582 1.00 0.00 O ATOM 0 H GLU A 10 4.830 -7.584 11.522 1.00 0.00 H new ATOM 0 HA GLU A 10 2.724 -8.320 13.451 1.00 0.00 H new ATOM 0 HB2 GLU A 10 3.540 -5.885 12.680 1.00 0.00 H new ATOM 0 HB3 GLU A 10 2.455 -6.199 11.339 1.00 0.00 H new ATOM 0 HG2 GLU A 10 1.038 -6.912 13.704 1.00 0.00 H new ATOM 0 HG3 GLU A 10 1.830 -5.385 14.040 1.00 0.00 H new ATOM 149 N GLU A 11 0.874 -8.895 11.691 1.00 0.00 N ATOM 150 CA GLU A 11 -0.027 -9.626 10.787 1.00 0.00 C ATOM 151 C GLU A 11 -0.028 -9.010 9.379 1.00 0.00 C ATOM 152 O GLU A 11 0.716 -8.070 9.099 1.00 0.00 O ATOM 153 CB GLU A 11 -1.453 -9.630 11.351 1.00 0.00 C ATOM 154 CG GLU A 11 -1.562 -10.183 12.770 1.00 0.00 C ATOM 155 CD GLU A 11 -2.468 -9.346 13.658 1.00 0.00 C ATOM 156 OE1 GLU A 11 -3.633 -9.113 13.269 1.00 0.00 O ATOM 157 OE2 GLU A 11 -2.013 -8.929 14.744 1.00 0.00 O ATOM 0 H GLU A 11 0.418 -8.530 12.528 1.00 0.00 H new ATOM 0 HA GLU A 11 0.337 -10.651 10.711 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -1.839 -8.611 11.339 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -2.091 -10.220 10.693 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -1.942 -11.204 12.729 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -0.568 -10.231 13.214 1.00 0.00 H new ATOM 164 N THR A 12 -0.873 -9.544 8.491 1.00 0.00 N ATOM 165 CA THR A 12 -0.957 -9.041 7.119 1.00 0.00 C ATOM 166 C THR A 12 -2.145 -8.093 6.954 1.00 0.00 C ATOM 167 O THR A 12 -3.260 -8.392 7.389 1.00 0.00 O ATOM 168 CB THR A 12 -1.071 -10.206 6.127 1.00 0.00 C ATOM 169 OG1 THR A 12 -0.104 -11.203 6.409 1.00 0.00 O ATOM 170 CG2 THR A 12 -0.884 -9.783 4.685 1.00 0.00 C ATOM 0 H THR A 12 -1.504 -10.319 8.697 1.00 0.00 H new ATOM 0 HA THR A 12 -0.043 -8.485 6.909 1.00 0.00 H new ATOM 0 HB THR A 12 -2.083 -10.591 6.250 1.00 0.00 H new ATOM 0 HG1 THR A 12 -0.195 -11.938 5.767 1.00 0.00 H new ATOM 0 HG21 THR A 12 -0.977 -10.653 4.036 1.00 0.00 H new ATOM 0 HG22 THR A 12 -1.645 -9.049 4.419 1.00 0.00 H new ATOM 0 HG23 THR A 12 0.105 -9.341 4.561 1.00 0.00 H new ATOM 178 N SER A 13 -1.887 -6.941 6.329 1.00 0.00 N ATOM 179 CA SER A 13 -2.921 -5.929 6.109 1.00 0.00 C ATOM 180 C SER A 13 -2.877 -5.385 4.677 1.00 0.00 C ATOM 181 O SER A 13 -1.881 -5.552 3.970 1.00 0.00 O ATOM 182 CB SER A 13 -2.759 -4.785 7.118 1.00 0.00 C ATOM 183 OG SER A 13 -1.736 -3.883 6.721 1.00 0.00 O ATOM 0 H SER A 13 -0.968 -6.687 5.966 1.00 0.00 H new ATOM 0 HA SER A 13 -3.892 -6.402 6.255 1.00 0.00 H new ATOM 0 HB2 SER A 13 -3.702 -4.247 7.215 1.00 0.00 H new ATOM 0 HB3 SER A 13 -2.523 -5.195 8.100 1.00 0.00 H new ATOM 0 HG SER A 13 -1.993 -2.969 6.965 1.00 0.00 H new ATOM 189 N GLU A 14 -3.968 -4.734 4.262 1.00 0.00 N ATOM 190 CA GLU A 14 -4.062 -4.164 2.918 1.00 0.00 C ATOM 191 C GLU A 14 -3.664 -2.687 2.914 1.00 0.00 C ATOM 192 O GLU A 14 -4.037 -1.931 3.815 1.00 0.00 O ATOM 193 CB GLU A 14 -5.482 -4.325 2.366 1.00 0.00 C ATOM 194 CG GLU A 14 -5.990 -5.762 2.382 1.00 0.00 C ATOM 195 CD GLU A 14 -7.505 -5.845 2.412 1.00 0.00 C ATOM 196 OE1 GLU A 14 -8.097 -5.521 3.463 1.00 0.00 O ATOM 197 OE2 GLU A 14 -8.098 -6.236 1.385 1.00 0.00 O ATOM 0 H GLU A 14 -4.797 -4.590 4.838 1.00 0.00 H new ATOM 0 HA GLU A 14 -3.367 -4.707 2.277 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -6.161 -3.703 2.949 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -5.508 -3.952 1.342 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -5.619 -6.285 1.501 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -5.584 -6.277 3.253 1.00 0.00 H new ATOM 204 N VAL A 15 -2.903 -2.286 1.895 1.00 0.00 N ATOM 205 CA VAL A 15 -2.445 -0.904 1.762 1.00 0.00 C ATOM 206 C VAL A 15 -2.702 -0.369 0.350 1.00 0.00 C ATOM 207 O VAL A 15 -2.658 -1.118 -0.627 1.00 0.00 O ATOM 208 CB VAL A 15 -0.937 -0.780 2.099 1.00 0.00 C ATOM 209 CG1 VAL A 15 -0.091 -1.613 1.144 1.00 0.00 C ATOM 210 CG2 VAL A 15 -0.489 0.675 2.084 1.00 0.00 C ATOM 0 H VAL A 15 -2.590 -2.903 1.146 1.00 0.00 H new ATOM 0 HA VAL A 15 -3.015 -0.306 2.473 1.00 0.00 H new ATOM 0 HB VAL A 15 -0.791 -1.168 3.107 1.00 0.00 H new ATOM 0 HG11 VAL A 15 0.962 -1.507 1.404 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -0.380 -2.661 1.222 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -0.249 -1.268 0.122 1.00 0.00 H new ATOM 0 HG21 VAL A 15 0.573 0.731 2.324 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -0.660 1.098 1.094 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -1.058 1.239 2.823 1.00 0.00 H new ATOM 220 N ALA A 16 -2.973 0.933 0.251 1.00 0.00 N ATOM 221 CA ALA A 16 -3.237 1.570 -1.038 1.00 0.00 C ATOM 222 C ALA A 16 -1.935 1.959 -1.733 1.00 0.00 C ATOM 223 O ALA A 16 -1.081 2.626 -1.144 1.00 0.00 O ATOM 224 CB ALA A 16 -4.121 2.797 -0.857 1.00 0.00 C ATOM 0 H ALA A 16 -3.015 1.567 1.049 1.00 0.00 H new ATOM 0 HA ALA A 16 -3.760 0.849 -1.667 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -4.307 3.258 -1.827 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -5.069 2.499 -0.409 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -3.621 3.513 -0.205 1.00 0.00 H new ATOM 230 N VAL A 17 -1.792 1.534 -2.988 1.00 0.00 N ATOM 231 CA VAL A 17 -0.593 1.832 -3.774 1.00 0.00 C ATOM 232 C VAL A 17 -0.915 2.674 -5.010 1.00 0.00 C ATOM 233 O VAL A 17 -2.061 2.724 -5.463 1.00 0.00 O ATOM 234 CB VAL A 17 0.125 0.540 -4.224 1.00 0.00 C ATOM 235 CG1 VAL A 17 0.734 -0.177 -3.026 1.00 0.00 C ATOM 236 CG2 VAL A 17 -0.828 -0.376 -4.986 1.00 0.00 C ATOM 0 H VAL A 17 -2.492 0.982 -3.483 1.00 0.00 H new ATOM 0 HA VAL A 17 0.065 2.402 -3.118 1.00 0.00 H new ATOM 0 HB VAL A 17 0.933 0.815 -4.902 1.00 0.00 H new ATOM 0 HG11 VAL A 17 1.236 -1.085 -3.362 1.00 0.00 H new ATOM 0 HG12 VAL A 17 1.456 0.478 -2.539 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -0.054 -0.438 -2.319 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -0.299 -1.278 -5.292 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -1.665 -0.647 -4.342 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -1.202 0.142 -5.869 1.00 0.00 H new ATOM 246 N ASP A 18 0.118 3.322 -5.550 1.00 0.00 N ATOM 247 CA ASP A 18 -0.017 4.160 -6.741 1.00 0.00 C ATOM 248 C ASP A 18 -0.135 3.300 -8.004 1.00 0.00 C ATOM 249 O ASP A 18 -0.843 3.665 -8.944 1.00 0.00 O ATOM 250 CB ASP A 18 1.189 5.105 -6.849 1.00 0.00 C ATOM 251 CG ASP A 18 1.121 6.047 -8.041 1.00 0.00 C ATOM 252 OD1 ASP A 18 0.002 6.387 -8.483 1.00 0.00 O ATOM 253 OD2 ASP A 18 2.197 6.452 -8.530 1.00 0.00 O ATOM 0 H ASP A 18 1.066 3.281 -5.176 1.00 0.00 H new ATOM 0 HA ASP A 18 -0.928 4.751 -6.650 1.00 0.00 H new ATOM 0 HB2 ASP A 18 1.261 5.694 -5.935 1.00 0.00 H new ATOM 0 HB3 ASP A 18 2.100 4.511 -6.918 1.00 0.00 H new ATOM 258 N ASP A 19 0.563 2.158 -8.015 1.00 0.00 N ATOM 259 CA ASP A 19 0.541 1.245 -9.163 1.00 0.00 C ATOM 260 C ASP A 19 -0.890 0.877 -9.570 1.00 0.00 C ATOM 261 O ASP A 19 -1.178 0.715 -10.757 1.00 0.00 O ATOM 262 CB ASP A 19 1.341 -0.032 -8.858 1.00 0.00 C ATOM 263 CG ASP A 19 2.837 0.139 -9.069 1.00 0.00 C ATOM 264 OD1 ASP A 19 3.234 0.933 -9.951 1.00 0.00 O ATOM 265 OD2 ASP A 19 3.614 -0.527 -8.354 1.00 0.00 O ATOM 0 H ASP A 19 1.150 1.845 -7.242 1.00 0.00 H new ATOM 0 HA ASP A 19 1.006 1.768 -9.998 1.00 0.00 H new ATOM 0 HB2 ASP A 19 1.157 -0.331 -7.826 1.00 0.00 H new ATOM 0 HB3 ASP A 19 0.980 -0.841 -9.494 1.00 0.00 H new ATOM 270 N ASP A 20 -1.785 0.746 -8.584 1.00 0.00 N ATOM 271 CA ASP A 20 -3.182 0.400 -8.851 1.00 0.00 C ATOM 272 C ASP A 20 -3.829 1.413 -9.800 1.00 0.00 C ATOM 273 O ASP A 20 -4.432 1.037 -10.808 1.00 0.00 O ATOM 274 CB ASP A 20 -3.977 0.327 -7.537 1.00 0.00 C ATOM 275 CG ASP A 20 -5.240 -0.517 -7.644 1.00 0.00 C ATOM 276 OD1 ASP A 20 -5.847 -0.559 -8.735 1.00 0.00 O ATOM 277 OD2 ASP A 20 -5.627 -1.130 -6.626 1.00 0.00 O ATOM 0 H ASP A 20 -1.565 0.875 -7.596 1.00 0.00 H new ATOM 0 HA ASP A 20 -3.199 -0.578 -9.331 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -3.338 -0.085 -6.756 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -4.248 1.336 -7.228 1.00 0.00 H new ATOM 282 N GLY A 21 -3.701 2.701 -9.469 1.00 0.00 N ATOM 283 CA GLY A 21 -4.278 3.746 -10.300 1.00 0.00 C ATOM 284 C GLY A 21 -5.755 3.978 -10.015 1.00 0.00 C ATOM 285 O GLY A 21 -6.493 4.434 -10.892 1.00 0.00 O ATOM 0 H GLY A 21 -3.208 3.036 -8.641 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -3.731 4.675 -10.139 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -4.153 3.480 -11.350 1.00 0.00 H new ATOM 289 N THR A 22 -6.189 3.664 -8.793 1.00 0.00 N ATOM 290 CA THR A 22 -7.590 3.839 -8.406 1.00 0.00 C ATOM 291 C THR A 22 -7.842 5.242 -7.857 1.00 0.00 C ATOM 292 O THR A 22 -6.909 5.946 -7.468 1.00 0.00 O ATOM 293 CB THR A 22 -8.004 2.793 -7.361 1.00 0.00 C ATOM 294 OG1 THR A 22 -6.934 2.497 -6.479 1.00 0.00 O ATOM 295 CG2 THR A 22 -8.469 1.488 -7.975 1.00 0.00 C ATOM 0 H THR A 22 -5.592 3.288 -8.056 1.00 0.00 H new ATOM 0 HA THR A 22 -8.194 3.703 -9.303 1.00 0.00 H new ATOM 0 HB THR A 22 -8.837 3.244 -6.822 1.00 0.00 H new ATOM 0 HG1 THR A 22 -7.246 2.562 -5.552 1.00 0.00 H new ATOM 0 HG21 THR A 22 -8.747 0.792 -7.183 1.00 0.00 H new ATOM 0 HG22 THR A 22 -9.332 1.674 -8.614 1.00 0.00 H new ATOM 0 HG23 THR A 22 -7.663 1.058 -8.570 1.00 0.00 H new ATOM 303 N TYR A 23 -9.118 5.635 -7.820 1.00 0.00 N ATOM 304 CA TYR A 23 -9.508 6.951 -7.313 1.00 0.00 C ATOM 305 C TYR A 23 -9.028 7.150 -5.870 1.00 0.00 C ATOM 306 O TYR A 23 -8.647 8.258 -5.484 1.00 0.00 O ATOM 307 CB TYR A 23 -11.032 7.127 -7.388 1.00 0.00 C ATOM 308 CG TYR A 23 -11.810 6.205 -6.468 1.00 0.00 C ATOM 309 CD1 TYR A 23 -12.135 4.910 -6.856 1.00 0.00 C ATOM 310 CD2 TYR A 23 -12.223 6.632 -5.211 1.00 0.00 C ATOM 311 CE1 TYR A 23 -12.848 4.069 -6.020 1.00 0.00 C ATOM 312 CE2 TYR A 23 -12.936 5.798 -4.370 1.00 0.00 C ATOM 313 CZ TYR A 23 -13.245 4.518 -4.778 1.00 0.00 C ATOM 314 OH TYR A 23 -13.957 3.688 -3.944 1.00 0.00 O ATOM 0 H TYR A 23 -9.898 5.059 -8.136 1.00 0.00 H new ATOM 0 HA TYR A 23 -9.033 7.705 -7.941 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -11.280 8.160 -7.143 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -11.356 6.956 -8.415 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -11.825 4.554 -7.828 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -11.982 7.633 -4.886 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -13.092 3.066 -6.338 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -13.250 6.148 -3.398 1.00 0.00 H new ATOM 0 HH TYR A 23 -13.444 2.869 -3.781 1.00 0.00 H new ATOM 324 N ALA A 24 -9.046 6.068 -5.084 1.00 0.00 N ATOM 325 CA ALA A 24 -8.609 6.115 -3.687 1.00 0.00 C ATOM 326 C ALA A 24 -7.158 6.582 -3.576 1.00 0.00 C ATOM 327 O ALA A 24 -6.799 7.299 -2.639 1.00 0.00 O ATOM 328 CB ALA A 24 -8.778 4.749 -3.033 1.00 0.00 C ATOM 0 H ALA A 24 -9.359 5.148 -5.394 1.00 0.00 H new ATOM 0 HA ALA A 24 -9.235 6.837 -3.163 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -8.449 4.799 -1.995 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -9.827 4.456 -3.067 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -8.178 4.013 -3.568 1.00 0.00 H new ATOM 334 N ASP A 25 -6.332 6.182 -4.544 1.00 0.00 N ATOM 335 CA ASP A 25 -4.924 6.569 -4.562 1.00 0.00 C ATOM 336 C ASP A 25 -4.764 8.093 -4.609 1.00 0.00 C ATOM 337 O ASP A 25 -3.859 8.642 -3.979 1.00 0.00 O ATOM 338 CB ASP A 25 -4.208 5.931 -5.752 1.00 0.00 C ATOM 339 CG ASP A 25 -2.743 6.322 -5.809 1.00 0.00 C ATOM 340 OD1 ASP A 25 -1.969 5.861 -4.942 1.00 0.00 O ATOM 341 OD2 ASP A 25 -2.373 7.097 -6.714 1.00 0.00 O ATOM 0 H ASP A 25 -6.615 5.590 -5.325 1.00 0.00 H new ATOM 0 HA ASP A 25 -4.471 6.208 -3.639 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -4.292 4.846 -5.687 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -4.700 6.233 -6.676 1.00 0.00 H new ATOM 346 N LEU A 26 -5.649 8.770 -5.350 1.00 0.00 N ATOM 347 CA LEU A 26 -5.603 10.232 -5.466 1.00 0.00 C ATOM 348 C LEU A 26 -5.668 10.884 -4.082 1.00 0.00 C ATOM 349 O LEU A 26 -4.969 11.861 -3.812 1.00 0.00 O ATOM 350 CB LEU A 26 -6.762 10.740 -6.339 1.00 0.00 C ATOM 351 CG LEU A 26 -6.392 11.786 -7.402 1.00 0.00 C ATOM 352 CD1 LEU A 26 -5.879 13.064 -6.751 1.00 0.00 C ATOM 353 CD2 LEU A 26 -5.363 11.224 -8.376 1.00 0.00 C ATOM 0 H LEU A 26 -6.404 8.330 -5.877 1.00 0.00 H new ATOM 0 HA LEU A 26 -4.660 10.506 -5.939 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -7.215 9.885 -6.841 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -7.523 11.167 -5.686 1.00 0.00 H new ATOM 0 HG LEU A 26 -7.293 12.032 -7.963 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -5.624 13.789 -7.524 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -6.653 13.479 -6.105 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -4.993 12.840 -6.157 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -5.115 11.981 -9.120 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -4.462 10.942 -7.831 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -5.775 10.346 -8.874 1.00 0.00 H new ATOM 365 N VAL A 27 -6.508 10.323 -3.209 1.00 0.00 N ATOM 366 CA VAL A 27 -6.660 10.831 -1.846 1.00 0.00 C ATOM 367 C VAL A 27 -5.417 10.524 -1.009 1.00 0.00 C ATOM 368 O VAL A 27 -4.881 11.403 -0.331 1.00 0.00 O ATOM 369 CB VAL A 27 -7.902 10.227 -1.146 1.00 0.00 C ATOM 370 CG1 VAL A 27 -8.124 10.881 0.210 1.00 0.00 C ATOM 371 CG2 VAL A 27 -9.145 10.368 -2.018 1.00 0.00 C ATOM 0 H VAL A 27 -7.094 9.516 -3.423 1.00 0.00 H new ATOM 0 HA VAL A 27 -6.792 11.910 -1.923 1.00 0.00 H new ATOM 0 HB VAL A 27 -7.717 9.164 -0.991 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -9.001 10.443 0.686 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -7.250 10.718 0.840 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -8.280 11.951 0.076 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -10.002 9.936 -1.502 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -9.334 11.423 -2.214 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -8.988 9.846 -2.962 1.00 0.00 H new ATOM 381 N ARG A 28 -4.961 9.271 -1.069 1.00 0.00 N ATOM 382 CA ARG A 28 -3.775 8.841 -0.324 1.00 0.00 C ATOM 383 C ARG A 28 -2.534 9.616 -0.778 1.00 0.00 C ATOM 384 O ARG A 28 -1.661 9.928 0.035 1.00 0.00 O ATOM 385 CB ARG A 28 -3.552 7.331 -0.493 1.00 0.00 C ATOM 386 CG ARG A 28 -4.277 6.483 0.544 1.00 0.00 C ATOM 387 CD ARG A 28 -5.789 6.633 0.429 1.00 0.00 C ATOM 388 NE ARG A 28 -6.499 5.380 0.695 1.00 0.00 N ATOM 389 CZ ARG A 28 -7.814 5.217 0.525 1.00 0.00 C ATOM 390 NH1 ARG A 28 -8.570 6.222 0.086 1.00 0.00 N ATOM 391 NH2 ARG A 28 -8.377 4.044 0.796 1.00 0.00 N ATOM 0 H ARG A 28 -5.395 8.535 -1.626 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.943 9.053 0.732 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -3.883 7.033 -1.488 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -2.484 7.122 -0.437 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -4.003 5.436 0.415 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -3.956 6.776 1.544 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -6.129 7.395 1.130 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -6.041 6.984 -0.572 1.00 0.00 H new ATOM 0 HE ARG A 28 -5.957 4.584 1.030 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -8.146 7.126 -0.124 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -9.573 6.088 -0.041 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -7.805 3.270 1.133 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -9.381 3.918 0.667 1.00 0.00 H new ATOM 405 N ALA A 29 -2.466 9.923 -2.078 1.00 0.00 N ATOM 406 CA ALA A 29 -1.339 10.667 -2.651 1.00 0.00 C ATOM 407 C ALA A 29 -1.111 12.005 -1.934 1.00 0.00 C ATOM 408 O ALA A 29 0.003 12.530 -1.932 1.00 0.00 O ATOM 409 CB ALA A 29 -1.563 10.901 -4.140 1.00 0.00 C ATOM 0 H ALA A 29 -3.183 9.666 -2.757 1.00 0.00 H new ATOM 0 HA ALA A 29 -0.443 10.062 -2.511 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -0.719 11.454 -4.552 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -1.652 9.942 -4.650 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -2.478 11.475 -4.284 1.00 0.00 H new ATOM 415 N VAL A 30 -2.167 12.547 -1.319 1.00 0.00 N ATOM 416 CA VAL A 30 -2.071 13.815 -0.593 1.00 0.00 C ATOM 417 C VAL A 30 -1.672 13.587 0.876 1.00 0.00 C ATOM 418 O VAL A 30 -1.944 14.425 1.737 1.00 0.00 O ATOM 419 CB VAL A 30 -3.410 14.591 -0.655 1.00 0.00 C ATOM 420 CG1 VAL A 30 -3.228 16.034 -0.197 1.00 0.00 C ATOM 421 CG2 VAL A 30 -3.996 14.546 -2.062 1.00 0.00 C ATOM 0 H VAL A 30 -3.097 12.127 -1.310 1.00 0.00 H new ATOM 0 HA VAL A 30 -1.295 14.408 -1.077 1.00 0.00 H new ATOM 0 HB VAL A 30 -4.110 14.106 0.025 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -4.183 16.556 -0.250 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -2.865 16.047 0.831 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -2.506 16.532 -0.843 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -4.936 15.097 -2.082 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -3.295 14.999 -2.763 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -4.177 13.510 -2.348 1.00 0.00 H new ATOM 431 N ASP A 31 -1.025 12.446 1.154 1.00 0.00 N ATOM 432 CA ASP A 31 -0.589 12.100 2.510 1.00 0.00 C ATOM 433 C ASP A 31 -1.789 11.914 3.443 1.00 0.00 C ATOM 434 O ASP A 31 -1.817 12.442 4.557 1.00 0.00 O ATOM 435 CB ASP A 31 0.362 13.172 3.069 1.00 0.00 C ATOM 436 CG ASP A 31 1.463 13.551 2.094 1.00 0.00 C ATOM 437 OD1 ASP A 31 2.399 12.744 1.909 1.00 0.00 O ATOM 438 OD2 ASP A 31 1.391 14.657 1.517 1.00 0.00 O ATOM 0 H ASP A 31 -0.792 11.745 0.451 1.00 0.00 H new ATOM 0 HA ASP A 31 -0.050 11.154 2.455 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -0.212 14.062 3.325 1.00 0.00 H new ATOM 0 HB3 ASP A 31 0.811 12.806 3.992 1.00 0.00 H new ATOM 443 N LEU A 32 -2.782 11.151 2.978 1.00 0.00 N ATOM 444 CA LEU A 32 -3.985 10.886 3.766 1.00 0.00 C ATOM 445 C LEU A 32 -4.194 9.381 3.966 1.00 0.00 C ATOM 446 O LEU A 32 -5.329 8.901 4.003 1.00 0.00 O ATOM 447 CB LEU A 32 -5.213 11.505 3.087 1.00 0.00 C ATOM 448 CG LEU A 32 -5.539 12.941 3.508 1.00 0.00 C ATOM 449 CD1 LEU A 32 -4.582 13.927 2.853 1.00 0.00 C ATOM 450 CD2 LEU A 32 -6.980 13.281 3.159 1.00 0.00 C ATOM 0 H LEU A 32 -2.775 10.707 2.060 1.00 0.00 H new ATOM 0 HA LEU A 32 -3.853 11.344 4.746 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -5.059 11.486 2.008 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -6.079 10.877 3.297 1.00 0.00 H new ATOM 0 HG LEU A 32 -5.417 13.018 4.588 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -4.833 14.940 3.167 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -3.560 13.696 3.154 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -4.667 13.851 1.769 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -7.197 14.305 3.464 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -7.126 13.185 2.083 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -7.651 12.598 3.679 1.00 0.00 H new ATOM 462 N SER A 33 -3.091 8.640 4.101 1.00 0.00 N ATOM 463 CA SER A 33 -3.162 7.196 4.304 1.00 0.00 C ATOM 464 C SER A 33 -3.110 6.857 5.794 1.00 0.00 C ATOM 465 O SER A 33 -2.140 7.191 6.478 1.00 0.00 O ATOM 466 CB SER A 33 -2.017 6.492 3.564 1.00 0.00 C ATOM 467 OG SER A 33 -0.797 7.203 3.701 1.00 0.00 O ATOM 0 H SER A 33 -2.144 9.017 4.073 1.00 0.00 H new ATOM 0 HA SER A 33 -4.111 6.843 3.900 1.00 0.00 H new ATOM 0 HB2 SER A 33 -1.897 5.481 3.954 1.00 0.00 H new ATOM 0 HB3 SER A 33 -2.268 6.398 2.508 1.00 0.00 H new ATOM 0 HG SER A 33 -0.689 7.491 4.632 1.00 0.00 H new ATOM 473 N PRO A 34 -4.156 6.185 6.317 1.00 0.00 N ATOM 474 CA PRO A 34 -4.224 5.801 7.734 1.00 0.00 C ATOM 475 C PRO A 34 -3.129 4.810 8.126 1.00 0.00 C ATOM 476 O PRO A 34 -2.640 4.832 9.258 1.00 0.00 O ATOM 477 CB PRO A 34 -5.607 5.146 7.873 1.00 0.00 C ATOM 478 CG PRO A 34 -6.369 5.571 6.665 1.00 0.00 C ATOM 479 CD PRO A 34 -5.351 5.751 5.578 1.00 0.00 C ATOM 0 HA PRO A 34 -4.079 6.662 8.387 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -5.524 4.060 7.924 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -6.106 5.471 8.786 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -7.109 4.821 6.386 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -6.910 6.499 6.851 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -5.174 4.824 5.032 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -5.667 6.496 4.848 1.00 0.00 H new ATOM 487 N HIS A 35 -2.743 3.944 7.185 1.00 0.00 N ATOM 488 CA HIS A 35 -1.703 2.948 7.438 1.00 0.00 C ATOM 489 C HIS A 35 -0.306 3.563 7.334 1.00 0.00 C ATOM 490 O HIS A 35 0.562 3.281 8.161 1.00 0.00 O ATOM 491 CB HIS A 35 -1.825 1.777 6.456 1.00 0.00 C ATOM 492 CG HIS A 35 -2.194 0.478 7.107 1.00 0.00 C ATOM 493 ND1 HIS A 35 -1.745 0.104 8.358 1.00 0.00 N ATOM 494 CD2 HIS A 35 -2.980 -0.535 6.674 1.00 0.00 C ATOM 495 CE1 HIS A 35 -2.236 -1.083 8.662 1.00 0.00 C ATOM 496 NE2 HIS A 35 -2.989 -1.492 7.658 1.00 0.00 N ATOM 0 H HIS A 35 -3.135 3.914 6.244 1.00 0.00 H new ATOM 0 HA HIS A 35 -1.844 2.580 8.454 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -2.575 2.022 5.704 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -0.877 1.654 5.932 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -1.130 0.658 8.954 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -3.503 -0.582 5.730 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -2.053 -1.627 9.577 1.00 0.00 H new ATOM 505 N GLU A 36 -0.101 4.400 6.308 1.00 0.00 N ATOM 506 CA GLU A 36 1.186 5.059 6.080 1.00 0.00 C ATOM 507 C GLU A 36 2.339 4.053 6.150 1.00 0.00 C ATOM 508 O GLU A 36 3.168 4.096 7.065 1.00 0.00 O ATOM 509 CB GLU A 36 1.393 6.190 7.095 1.00 0.00 C ATOM 510 CG GLU A 36 2.587 7.081 6.784 1.00 0.00 C ATOM 511 CD GLU A 36 2.300 8.084 5.682 1.00 0.00 C ATOM 512 OE1 GLU A 36 2.217 7.667 4.506 1.00 0.00 O ATOM 513 OE2 GLU A 36 2.158 9.284 5.993 1.00 0.00 O ATOM 0 H GLU A 36 -0.817 4.636 5.621 1.00 0.00 H new ATOM 0 HA GLU A 36 1.176 5.488 5.078 1.00 0.00 H new ATOM 0 HB2 GLU A 36 0.493 6.803 7.130 1.00 0.00 H new ATOM 0 HB3 GLU A 36 1.523 5.757 8.087 1.00 0.00 H new ATOM 0 HG2 GLU A 36 2.881 7.615 7.688 1.00 0.00 H new ATOM 0 HG3 GLU A 36 3.433 6.459 6.492 1.00 0.00 H new ATOM 520 N VAL A 37 2.380 3.142 5.179 1.00 0.00 N ATOM 521 CA VAL A 37 3.423 2.119 5.126 1.00 0.00 C ATOM 522 C VAL A 37 4.157 2.140 3.785 1.00 0.00 C ATOM 523 O VAL A 37 3.560 2.421 2.743 1.00 0.00 O ATOM 524 CB VAL A 37 2.844 0.708 5.372 1.00 0.00 C ATOM 525 CG1 VAL A 37 2.395 0.554 6.820 1.00 0.00 C ATOM 526 CG2 VAL A 37 1.690 0.421 4.420 1.00 0.00 C ATOM 0 H VAL A 37 1.703 3.091 4.418 1.00 0.00 H new ATOM 0 HA VAL A 37 4.132 2.352 5.921 1.00 0.00 H new ATOM 0 HB VAL A 37 3.633 -0.019 5.179 1.00 0.00 H new ATOM 0 HG11 VAL A 37 1.991 -0.447 6.971 1.00 0.00 H new ATOM 0 HG12 VAL A 37 3.247 0.705 7.483 1.00 0.00 H new ATOM 0 HG13 VAL A 37 1.626 1.293 7.043 1.00 0.00 H new ATOM 0 HG21 VAL A 37 1.299 -0.578 4.613 1.00 0.00 H new ATOM 0 HG22 VAL A 37 0.900 1.156 4.574 1.00 0.00 H new ATOM 0 HG23 VAL A 37 2.044 0.480 3.391 1.00 0.00 H new ATOM 536 N THR A 38 5.456 1.838 3.822 1.00 0.00 N ATOM 537 CA THR A 38 6.284 1.817 2.617 1.00 0.00 C ATOM 538 C THR A 38 6.305 0.422 1.994 1.00 0.00 C ATOM 539 O THR A 38 6.448 -0.579 2.699 1.00 0.00 O ATOM 540 CB THR A 38 7.713 2.268 2.942 1.00 0.00 C ATOM 541 OG1 THR A 38 7.702 3.500 3.644 1.00 0.00 O ATOM 542 CG2 THR A 38 8.585 2.451 1.716 1.00 0.00 C ATOM 0 H THR A 38 5.958 1.604 4.678 1.00 0.00 H new ATOM 0 HA THR A 38 5.849 2.510 1.897 1.00 0.00 H new ATOM 0 HB THR A 38 8.133 1.466 3.549 1.00 0.00 H new ATOM 0 HG1 THR A 38 8.622 3.771 3.844 1.00 0.00 H new ATOM 0 HG21 THR A 38 9.581 2.771 2.022 1.00 0.00 H new ATOM 0 HG22 THR A 38 8.657 1.507 1.176 1.00 0.00 H new ATOM 0 HG23 THR A 38 8.145 3.208 1.066 1.00 0.00 H new ATOM 550 N VAL A 39 6.159 0.366 0.670 1.00 0.00 N ATOM 551 CA VAL A 39 6.159 -0.905 -0.053 1.00 0.00 C ATOM 552 C VAL A 39 7.576 -1.320 -0.452 1.00 0.00 C ATOM 553 O VAL A 39 8.327 -0.529 -1.027 1.00 0.00 O ATOM 554 CB VAL A 39 5.265 -0.846 -1.317 1.00 0.00 C ATOM 555 CG1 VAL A 39 3.832 -0.494 -0.943 1.00 0.00 C ATOM 556 CG2 VAL A 39 5.817 0.142 -2.340 1.00 0.00 C ATOM 0 H VAL A 39 6.039 1.187 0.076 1.00 0.00 H new ATOM 0 HA VAL A 39 5.750 -1.650 0.629 1.00 0.00 H new ATOM 0 HB VAL A 39 5.268 -1.834 -1.777 1.00 0.00 H new ATOM 0 HG11 VAL A 39 3.219 -0.457 -1.844 1.00 0.00 H new ATOM 0 HG12 VAL A 39 3.436 -1.251 -0.266 1.00 0.00 H new ATOM 0 HG13 VAL A 39 3.813 0.479 -0.451 1.00 0.00 H new ATOM 0 HG21 VAL A 39 5.168 0.160 -3.215 1.00 0.00 H new ATOM 0 HG22 VAL A 39 5.859 1.138 -1.898 1.00 0.00 H new ATOM 0 HG23 VAL A 39 6.819 -0.165 -2.638 1.00 0.00 H new ATOM 566 N LEU A 40 7.933 -2.569 -0.143 1.00 0.00 N ATOM 567 CA LEU A 40 9.256 -3.094 -0.469 1.00 0.00 C ATOM 568 C LEU A 40 9.164 -4.189 -1.529 1.00 0.00 C ATOM 569 O LEU A 40 8.178 -4.929 -1.594 1.00 0.00 O ATOM 570 CB LEU A 40 9.937 -3.648 0.786 1.00 0.00 C ATOM 571 CG LEU A 40 10.836 -2.654 1.527 1.00 0.00 C ATOM 572 CD1 LEU A 40 10.784 -2.902 3.030 1.00 0.00 C ATOM 573 CD2 LEU A 40 12.269 -2.742 1.019 1.00 0.00 C ATOM 0 H LEU A 40 7.323 -3.234 0.333 1.00 0.00 H new ATOM 0 HA LEU A 40 9.852 -2.272 -0.867 1.00 0.00 H new ATOM 0 HB2 LEU A 40 9.168 -4.001 1.473 1.00 0.00 H new ATOM 0 HB3 LEU A 40 10.535 -4.515 0.504 1.00 0.00 H new ATOM 0 HG LEU A 40 10.466 -1.648 1.332 1.00 0.00 H new ATOM 0 HD11 LEU A 40 11.429 -2.186 3.539 1.00 0.00 H new ATOM 0 HD12 LEU A 40 9.760 -2.783 3.383 1.00 0.00 H new ATOM 0 HD13 LEU A 40 11.126 -3.915 3.244 1.00 0.00 H new ATOM 0 HD21 LEU A 40 12.891 -2.028 1.559 1.00 0.00 H new ATOM 0 HD22 LEU A 40 12.651 -3.750 1.180 1.00 0.00 H new ATOM 0 HD23 LEU A 40 12.292 -2.511 -0.046 1.00 0.00 H new ATOM 585 N VAL A 41 10.210 -4.295 -2.347 1.00 0.00 N ATOM 586 CA VAL A 41 10.275 -5.300 -3.396 1.00 0.00 C ATOM 587 C VAL A 41 11.430 -6.255 -3.119 1.00 0.00 C ATOM 588 O VAL A 41 12.587 -5.836 -3.039 1.00 0.00 O ATOM 589 CB VAL A 41 10.456 -4.656 -4.792 1.00 0.00 C ATOM 590 CG1 VAL A 41 10.157 -5.661 -5.894 1.00 0.00 C ATOM 591 CG2 VAL A 41 9.572 -3.423 -4.934 1.00 0.00 C ATOM 0 H VAL A 41 11.029 -3.689 -2.299 1.00 0.00 H new ATOM 0 HA VAL A 41 9.332 -5.846 -3.397 1.00 0.00 H new ATOM 0 HB VAL A 41 11.496 -4.345 -4.890 1.00 0.00 H new ATOM 0 HG11 VAL A 41 10.291 -5.186 -6.866 1.00 0.00 H new ATOM 0 HG12 VAL A 41 10.837 -6.509 -5.808 1.00 0.00 H new ATOM 0 HG13 VAL A 41 9.129 -6.010 -5.799 1.00 0.00 H new ATOM 0 HG21 VAL A 41 9.714 -2.985 -5.922 1.00 0.00 H new ATOM 0 HG22 VAL A 41 8.527 -3.708 -4.810 1.00 0.00 H new ATOM 0 HG23 VAL A 41 9.841 -2.692 -4.171 1.00 0.00 H new ATOM 601 N ASP A 42 11.106 -7.537 -2.951 1.00 0.00 N ATOM 602 CA ASP A 42 12.112 -8.550 -2.660 1.00 0.00 C ATOM 603 C ASP A 42 13.238 -8.496 -3.678 1.00 0.00 C ATOM 604 O ASP A 42 13.009 -8.668 -4.874 1.00 0.00 O ATOM 605 CB ASP A 42 11.470 -9.938 -2.671 1.00 0.00 C ATOM 606 CG ASP A 42 12.468 -11.060 -2.434 1.00 0.00 C ATOM 607 OD1 ASP A 42 13.344 -10.908 -1.552 1.00 0.00 O ATOM 608 OD2 ASP A 42 12.370 -12.093 -3.126 1.00 0.00 O ATOM 0 H ASP A 42 10.153 -7.896 -3.012 1.00 0.00 H new ATOM 0 HA ASP A 42 12.527 -8.351 -1.672 1.00 0.00 H new ATOM 0 HB2 ASP A 42 10.697 -9.980 -1.904 1.00 0.00 H new ATOM 0 HB3 ASP A 42 10.976 -10.096 -3.630 1.00 0.00 H new ATOM 613 N GLY A 43 14.447 -8.262 -3.167 1.00 0.00 N ATOM 614 CA GLY A 43 15.650 -8.175 -3.987 1.00 0.00 C ATOM 615 C GLY A 43 15.400 -7.920 -5.467 1.00 0.00 C ATOM 616 O GLY A 43 15.873 -8.678 -6.319 1.00 0.00 O ATOM 0 H GLY A 43 14.617 -8.128 -2.170 1.00 0.00 H new ATOM 0 HA2 GLY A 43 16.281 -7.376 -3.597 1.00 0.00 H new ATOM 0 HA3 GLY A 43 16.211 -9.104 -3.883 1.00 0.00 H new ATOM 620 N ARG A 44 14.653 -6.858 -5.776 1.00 0.00 N ATOM 621 CA ARG A 44 14.344 -6.520 -7.163 1.00 0.00 C ATOM 622 C ARG A 44 14.600 -5.040 -7.444 1.00 0.00 C ATOM 623 O ARG A 44 13.985 -4.168 -6.828 1.00 0.00 O ATOM 624 CB ARG A 44 12.886 -6.861 -7.476 1.00 0.00 C ATOM 625 CG ARG A 44 12.680 -8.298 -7.924 1.00 0.00 C ATOM 626 CD ARG A 44 11.497 -8.426 -8.868 1.00 0.00 C ATOM 627 NE ARG A 44 11.106 -9.822 -9.071 1.00 0.00 N ATOM 628 CZ ARG A 44 11.799 -10.699 -9.807 1.00 0.00 C ATOM 629 NH1 ARG A 44 12.922 -10.329 -10.419 1.00 0.00 N ATOM 630 NH2 ARG A 44 11.367 -11.951 -9.930 1.00 0.00 N ATOM 0 H ARG A 44 14.253 -6.221 -5.087 1.00 0.00 H new ATOM 0 HA ARG A 44 15.000 -7.108 -7.805 1.00 0.00 H new ATOM 0 HB2 ARG A 44 12.280 -6.675 -6.589 1.00 0.00 H new ATOM 0 HB3 ARG A 44 12.524 -6.191 -8.256 1.00 0.00 H new ATOM 0 HG2 ARG A 44 13.582 -8.658 -8.419 1.00 0.00 H new ATOM 0 HG3 ARG A 44 12.520 -8.932 -7.052 1.00 0.00 H new ATOM 0 HD2 ARG A 44 10.651 -7.867 -8.467 1.00 0.00 H new ATOM 0 HD3 ARG A 44 11.749 -7.977 -9.829 1.00 0.00 H new ATOM 0 HE ARG A 44 10.250 -10.147 -8.622 1.00 0.00 H new ATOM 0 HH11 ARG A 44 13.260 -9.371 -10.329 1.00 0.00 H new ATOM 0 HH12 ARG A 44 13.444 -11.004 -10.978 1.00 0.00 H new ATOM 0 HH21 ARG A 44 10.508 -12.242 -9.464 1.00 0.00 H new ATOM 0 HH22 ARG A 44 11.895 -12.620 -10.491 1.00 0.00 H new ATOM 644 N PRO A 45 15.509 -4.741 -8.392 1.00 0.00 N ATOM 645 CA PRO A 45 15.840 -3.364 -8.763 1.00 0.00 C ATOM 646 C PRO A 45 14.783 -2.730 -9.673 1.00 0.00 C ATOM 647 O PRO A 45 14.371 -1.589 -9.452 1.00 0.00 O ATOM 648 CB PRO A 45 17.173 -3.511 -9.498 1.00 0.00 C ATOM 649 CG PRO A 45 17.144 -4.882 -10.083 1.00 0.00 C ATOM 650 CD PRO A 45 16.283 -5.726 -9.175 1.00 0.00 C ATOM 0 HA PRO A 45 15.887 -2.706 -7.895 1.00 0.00 H new ATOM 0 HB2 PRO A 45 17.281 -2.753 -10.274 1.00 0.00 H new ATOM 0 HB3 PRO A 45 18.015 -3.391 -8.816 1.00 0.00 H new ATOM 0 HG2 PRO A 45 16.736 -4.862 -11.094 1.00 0.00 H new ATOM 0 HG3 PRO A 45 18.151 -5.294 -10.153 1.00 0.00 H new ATOM 0 HD2 PRO A 45 15.628 -6.384 -9.746 1.00 0.00 H new ATOM 0 HD3 PRO A 45 16.889 -6.361 -8.529 1.00 0.00 H new ATOM 658 N VAL A 46 14.350 -3.477 -10.694 1.00 0.00 N ATOM 659 CA VAL A 46 13.342 -2.996 -11.641 1.00 0.00 C ATOM 660 C VAL A 46 12.520 -4.160 -12.204 1.00 0.00 C ATOM 661 O VAL A 46 12.917 -4.792 -13.185 1.00 0.00 O ATOM 662 CB VAL A 46 13.981 -2.214 -12.816 1.00 0.00 C ATOM 663 CG1 VAL A 46 14.496 -0.861 -12.349 1.00 0.00 C ATOM 664 CG2 VAL A 46 15.102 -3.021 -13.464 1.00 0.00 C ATOM 0 H VAL A 46 14.685 -4.421 -10.885 1.00 0.00 H new ATOM 0 HA VAL A 46 12.689 -2.321 -11.087 1.00 0.00 H new ATOM 0 HB VAL A 46 13.208 -2.045 -13.566 1.00 0.00 H new ATOM 0 HG11 VAL A 46 14.940 -0.330 -13.191 1.00 0.00 H new ATOM 0 HG12 VAL A 46 13.669 -0.276 -11.947 1.00 0.00 H new ATOM 0 HG13 VAL A 46 15.248 -1.006 -11.574 1.00 0.00 H new ATOM 0 HG21 VAL A 46 15.534 -2.450 -14.286 1.00 0.00 H new ATOM 0 HG22 VAL A 46 15.874 -3.231 -12.724 1.00 0.00 H new ATOM 0 HG23 VAL A 46 14.701 -3.960 -13.846 1.00 0.00 H new ATOM 674 N PRO A 47 11.365 -4.472 -11.579 1.00 0.00 N ATOM 675 CA PRO A 47 10.490 -5.572 -12.014 1.00 0.00 C ATOM 676 C PRO A 47 9.923 -5.352 -13.420 1.00 0.00 C ATOM 677 O PRO A 47 8.768 -4.953 -13.584 1.00 0.00 O ATOM 678 CB PRO A 47 9.363 -5.585 -10.967 1.00 0.00 C ATOM 679 CG PRO A 47 9.905 -4.822 -9.808 1.00 0.00 C ATOM 680 CD PRO A 47 10.826 -3.790 -10.391 1.00 0.00 C ATOM 0 HA PRO A 47 11.033 -6.515 -12.076 1.00 0.00 H new ATOM 0 HB2 PRO A 47 8.457 -5.121 -11.356 1.00 0.00 H new ATOM 0 HB3 PRO A 47 9.101 -6.604 -10.681 1.00 0.00 H new ATOM 0 HG2 PRO A 47 9.102 -4.353 -9.239 1.00 0.00 H new ATOM 0 HG3 PRO A 47 10.439 -5.480 -9.122 1.00 0.00 H new ATOM 0 HD2 PRO A 47 10.294 -2.876 -10.655 1.00 0.00 H new ATOM 0 HD3 PRO A 47 11.614 -3.510 -9.692 1.00 0.00 H new ATOM 688 N GLU A 48 10.751 -5.617 -14.431 1.00 0.00 N ATOM 689 CA GLU A 48 10.350 -5.455 -15.828 1.00 0.00 C ATOM 690 C GLU A 48 9.259 -6.462 -16.212 1.00 0.00 C ATOM 691 O GLU A 48 8.421 -6.179 -17.069 1.00 0.00 O ATOM 692 CB GLU A 48 11.567 -5.616 -16.748 1.00 0.00 C ATOM 693 CG GLU A 48 11.287 -5.261 -18.204 1.00 0.00 C ATOM 694 CD GLU A 48 11.827 -3.900 -18.607 1.00 0.00 C ATOM 695 OE1 GLU A 48 11.768 -2.961 -17.783 1.00 0.00 O ATOM 696 OE2 GLU A 48 12.302 -3.770 -19.755 1.00 0.00 O ATOM 0 H GLU A 48 11.708 -5.946 -14.307 1.00 0.00 H new ATOM 0 HA GLU A 48 9.941 -4.452 -15.949 1.00 0.00 H new ATOM 0 HB2 GLU A 48 12.376 -4.986 -16.379 1.00 0.00 H new ATOM 0 HB3 GLU A 48 11.917 -6.647 -16.696 1.00 0.00 H new ATOM 0 HG2 GLU A 48 11.727 -6.023 -18.847 1.00 0.00 H new ATOM 0 HG3 GLU A 48 10.211 -5.282 -18.375 1.00 0.00 H new ATOM 703 N ASP A 49 9.273 -7.633 -15.565 1.00 0.00 N ATOM 704 CA ASP A 49 8.285 -8.681 -15.830 1.00 0.00 C ATOM 705 C ASP A 49 7.021 -8.506 -14.973 1.00 0.00 C ATOM 706 O ASP A 49 6.250 -9.454 -14.792 1.00 0.00 O ATOM 707 CB ASP A 49 8.908 -10.060 -15.576 1.00 0.00 C ATOM 708 CG ASP A 49 9.157 -10.834 -16.858 1.00 0.00 C ATOM 709 OD1 ASP A 49 9.907 -10.331 -17.721 1.00 0.00 O ATOM 710 OD2 ASP A 49 8.603 -11.946 -16.997 1.00 0.00 O ATOM 0 H ASP A 49 9.961 -7.878 -14.852 1.00 0.00 H new ATOM 0 HA ASP A 49 7.986 -8.601 -16.875 1.00 0.00 H new ATOM 0 HB2 ASP A 49 9.850 -9.936 -15.042 1.00 0.00 H new ATOM 0 HB3 ASP A 49 8.249 -10.639 -14.929 1.00 0.00 H new ATOM 715 N GLN A 50 6.811 -7.294 -14.449 1.00 0.00 N ATOM 716 CA GLN A 50 5.643 -7.000 -13.617 1.00 0.00 C ATOM 717 C GLN A 50 4.345 -7.186 -14.403 1.00 0.00 C ATOM 718 O GLN A 50 4.238 -6.754 -15.555 1.00 0.00 O ATOM 719 CB GLN A 50 5.731 -5.567 -13.078 1.00 0.00 C ATOM 720 CG GLN A 50 4.595 -5.186 -12.142 1.00 0.00 C ATOM 721 CD GLN A 50 3.827 -3.970 -12.625 1.00 0.00 C ATOM 722 OE1 GLN A 50 4.174 -2.834 -12.300 1.00 0.00 O ATOM 723 NE2 GLN A 50 2.776 -4.199 -13.406 1.00 0.00 N ATOM 0 H GLN A 50 7.437 -6.500 -14.588 1.00 0.00 H new ATOM 0 HA GLN A 50 5.636 -7.700 -12.781 1.00 0.00 H new ATOM 0 HB2 GLN A 50 6.678 -5.446 -12.552 1.00 0.00 H new ATOM 0 HB3 GLN A 50 5.743 -4.874 -13.919 1.00 0.00 H new ATOM 0 HG2 GLN A 50 3.911 -6.029 -12.045 1.00 0.00 H new ATOM 0 HG3 GLN A 50 4.998 -4.986 -11.149 1.00 0.00 H new ATOM 0 HE21 GLN A 50 2.522 -5.156 -13.652 1.00 0.00 H new ATOM 0 HE22 GLN A 50 2.223 -3.418 -13.760 1.00 0.00 H new ATOM 732 N SER A 51 3.361 -7.827 -13.769 1.00 0.00 N ATOM 733 CA SER A 51 2.065 -8.074 -14.398 1.00 0.00 C ATOM 734 C SER A 51 0.917 -7.634 -13.487 1.00 0.00 C ATOM 735 O SER A 51 1.087 -7.521 -12.271 1.00 0.00 O ATOM 736 CB SER A 51 1.918 -9.559 -14.741 1.00 0.00 C ATOM 737 OG SER A 51 0.802 -9.779 -15.586 1.00 0.00 O ATOM 0 H SER A 51 3.439 -8.185 -12.817 1.00 0.00 H new ATOM 0 HA SER A 51 2.019 -7.487 -15.315 1.00 0.00 H new ATOM 0 HB2 SER A 51 2.825 -9.914 -15.231 1.00 0.00 H new ATOM 0 HB3 SER A 51 1.804 -10.138 -13.824 1.00 0.00 H new ATOM 0 HG SER A 51 0.731 -10.734 -15.792 1.00 0.00 H new ATOM 743 N VAL A 52 -0.255 -7.396 -14.091 1.00 0.00 N ATOM 744 CA VAL A 52 -1.457 -6.971 -13.357 1.00 0.00 C ATOM 745 C VAL A 52 -1.339 -5.516 -12.895 1.00 0.00 C ATOM 746 O VAL A 52 -0.249 -5.046 -12.565 1.00 0.00 O ATOM 747 CB VAL A 52 -1.742 -7.875 -12.130 1.00 0.00 C ATOM 748 CG1 VAL A 52 -3.121 -7.586 -11.549 1.00 0.00 C ATOM 749 CG2 VAL A 52 -1.620 -9.349 -12.502 1.00 0.00 C ATOM 0 H VAL A 52 -0.398 -7.492 -15.096 1.00 0.00 H new ATOM 0 HA VAL A 52 -2.290 -7.063 -14.054 1.00 0.00 H new ATOM 0 HB VAL A 52 -0.996 -7.649 -11.368 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -3.297 -8.233 -10.690 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -3.172 -6.544 -11.235 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -3.882 -7.774 -12.307 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -1.824 -9.964 -11.625 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -2.338 -9.587 -13.287 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -0.611 -9.552 -12.860 1.00 0.00 H new ATOM 759 N GLU A 53 -2.473 -4.806 -12.872 1.00 0.00 N ATOM 760 CA GLU A 53 -2.499 -3.402 -12.445 1.00 0.00 C ATOM 761 C GLU A 53 -1.939 -3.249 -11.027 1.00 0.00 C ATOM 762 O GLU A 53 -1.289 -2.250 -10.715 1.00 0.00 O ATOM 763 CB GLU A 53 -3.924 -2.830 -12.517 1.00 0.00 C ATOM 764 CG GLU A 53 -4.993 -3.723 -11.897 1.00 0.00 C ATOM 765 CD GLU A 53 -6.005 -2.949 -11.068 1.00 0.00 C ATOM 766 OE1 GLU A 53 -6.514 -1.919 -11.559 1.00 0.00 O ATOM 767 OE2 GLU A 53 -6.290 -3.376 -9.930 1.00 0.00 O ATOM 0 H GLU A 53 -3.383 -5.179 -13.143 1.00 0.00 H new ATOM 0 HA GLU A 53 -1.866 -2.838 -13.129 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -3.940 -1.863 -12.015 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -4.178 -2.651 -13.562 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -5.515 -4.260 -12.689 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -4.513 -4.472 -11.268 1.00 0.00 H new ATOM 774 N VAL A 54 -2.190 -4.250 -10.179 1.00 0.00 N ATOM 775 CA VAL A 54 -1.708 -4.236 -8.799 1.00 0.00 C ATOM 776 C VAL A 54 -0.557 -5.228 -8.611 1.00 0.00 C ATOM 777 O VAL A 54 -0.327 -6.092 -9.461 1.00 0.00 O ATOM 778 CB VAL A 54 -2.833 -4.585 -7.798 1.00 0.00 C ATOM 779 CG1 VAL A 54 -3.960 -3.564 -7.874 1.00 0.00 C ATOM 780 CG2 VAL A 54 -3.359 -5.995 -8.044 1.00 0.00 C ATOM 0 H VAL A 54 -2.726 -5.082 -10.427 1.00 0.00 H new ATOM 0 HA VAL A 54 -1.357 -3.223 -8.600 1.00 0.00 H new ATOM 0 HB VAL A 54 -2.414 -4.552 -6.792 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -4.740 -3.830 -7.161 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -3.571 -2.574 -7.634 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -4.376 -3.556 -8.881 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -4.150 -6.218 -7.328 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -3.757 -6.064 -9.057 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -2.547 -6.712 -7.924 1.00 0.00 H new ATOM 790 N ASP A 55 0.153 -5.104 -7.489 1.00 0.00 N ATOM 791 CA ASP A 55 1.274 -5.991 -7.183 1.00 0.00 C ATOM 792 C ASP A 55 1.372 -6.248 -5.680 1.00 0.00 C ATOM 793 O ASP A 55 0.924 -5.430 -4.873 1.00 0.00 O ATOM 794 CB ASP A 55 2.583 -5.384 -7.692 1.00 0.00 C ATOM 795 CG ASP A 55 2.870 -5.760 -9.134 1.00 0.00 C ATOM 796 OD1 ASP A 55 2.373 -5.059 -10.040 1.00 0.00 O ATOM 797 OD2 ASP A 55 3.591 -6.756 -9.357 1.00 0.00 O ATOM 0 H ASP A 55 -0.029 -4.397 -6.777 1.00 0.00 H new ATOM 0 HA ASP A 55 1.100 -6.942 -7.686 1.00 0.00 H new ATOM 0 HB2 ASP A 55 2.536 -4.299 -7.604 1.00 0.00 H new ATOM 0 HB3 ASP A 55 3.406 -5.719 -7.061 1.00 0.00 H new ATOM 802 N ARG A 56 1.966 -7.381 -5.308 1.00 0.00 N ATOM 803 CA ARG A 56 2.123 -7.735 -3.899 1.00 0.00 C ATOM 804 C ARG A 56 3.492 -7.294 -3.385 1.00 0.00 C ATOM 805 O ARG A 56 4.526 -7.642 -3.957 1.00 0.00 O ATOM 806 CB ARG A 56 1.953 -9.245 -3.698 1.00 0.00 C ATOM 807 CG ARG A 56 2.047 -9.679 -2.241 1.00 0.00 C ATOM 808 CD ARG A 56 1.526 -11.097 -2.040 1.00 0.00 C ATOM 809 NE ARG A 56 0.327 -11.136 -1.197 1.00 0.00 N ATOM 810 CZ ARG A 56 -0.127 -12.236 -0.586 1.00 0.00 C ATOM 811 NH1 ARG A 56 0.507 -13.399 -0.723 1.00 0.00 N ATOM 812 NH2 ARG A 56 -1.224 -12.174 0.162 1.00 0.00 N ATOM 0 H ARG A 56 2.345 -8.067 -5.961 1.00 0.00 H new ATOM 0 HA ARG A 56 1.349 -7.217 -3.332 1.00 0.00 H new ATOM 0 HB2 ARG A 56 0.986 -9.550 -4.098 1.00 0.00 H new ATOM 0 HB3 ARG A 56 2.716 -9.768 -4.275 1.00 0.00 H new ATOM 0 HG2 ARG A 56 3.084 -9.622 -1.911 1.00 0.00 H new ATOM 0 HG3 ARG A 56 1.476 -8.990 -1.619 1.00 0.00 H new ATOM 0 HD2 ARG A 56 1.300 -11.539 -3.010 1.00 0.00 H new ATOM 0 HD3 ARG A 56 2.307 -11.707 -1.586 1.00 0.00 H new ATOM 0 HE ARG A 56 -0.194 -10.269 -1.068 1.00 0.00 H new ATOM 0 HH11 ARG A 56 1.347 -13.457 -1.298 1.00 0.00 H new ATOM 0 HH12 ARG A 56 0.152 -14.232 -0.253 1.00 0.00 H new ATOM 0 HH21 ARG A 56 -1.719 -11.288 0.270 1.00 0.00 H new ATOM 0 HH22 ARG A 56 -1.571 -13.012 0.628 1.00 0.00 H new ATOM 826 N VAL A 57 3.479 -6.519 -2.304 1.00 0.00 N ATOM 827 CA VAL A 57 4.705 -6.008 -1.696 1.00 0.00 C ATOM 828 C VAL A 57 4.672 -6.174 -0.176 1.00 0.00 C ATOM 829 O VAL A 57 3.626 -6.469 0.399 1.00 0.00 O ATOM 830 CB VAL A 57 4.924 -4.516 -2.037 1.00 0.00 C ATOM 831 CG1 VAL A 57 5.363 -4.353 -3.486 1.00 0.00 C ATOM 832 CG2 VAL A 57 3.662 -3.707 -1.760 1.00 0.00 C ATOM 0 H VAL A 57 2.625 -6.229 -1.827 1.00 0.00 H new ATOM 0 HA VAL A 57 5.531 -6.590 -2.106 1.00 0.00 H new ATOM 0 HB VAL A 57 5.719 -4.134 -1.396 1.00 0.00 H new ATOM 0 HG11 VAL A 57 5.511 -3.295 -3.704 1.00 0.00 H new ATOM 0 HG12 VAL A 57 6.297 -4.891 -3.646 1.00 0.00 H new ATOM 0 HG13 VAL A 57 4.595 -4.756 -4.146 1.00 0.00 H new ATOM 0 HG21 VAL A 57 3.839 -2.660 -2.007 1.00 0.00 H new ATOM 0 HG22 VAL A 57 2.843 -4.090 -2.369 1.00 0.00 H new ATOM 0 HG23 VAL A 57 3.400 -3.791 -0.705 1.00 0.00 H new ATOM 842 N LYS A 58 5.821 -5.982 0.471 1.00 0.00 N ATOM 843 CA LYS A 58 5.911 -6.107 1.926 1.00 0.00 C ATOM 844 C LYS A 58 6.122 -4.739 2.570 1.00 0.00 C ATOM 845 O LYS A 58 6.870 -3.908 2.051 1.00 0.00 O ATOM 846 CB LYS A 58 7.043 -7.059 2.327 1.00 0.00 C ATOM 847 CG LYS A 58 8.299 -6.917 1.482 1.00 0.00 C ATOM 848 CD LYS A 58 9.352 -7.944 1.864 1.00 0.00 C ATOM 849 CE LYS A 58 9.065 -9.298 1.235 1.00 0.00 C ATOM 850 NZ LYS A 58 9.285 -9.286 -0.239 1.00 0.00 N ATOM 0 H LYS A 58 6.700 -5.740 0.013 1.00 0.00 H new ATOM 0 HA LYS A 58 4.970 -6.523 2.285 1.00 0.00 H new ATOM 0 HB2 LYS A 58 7.299 -6.883 3.372 1.00 0.00 H new ATOM 0 HB3 LYS A 58 6.683 -8.085 2.255 1.00 0.00 H new ATOM 0 HG2 LYS A 58 8.044 -7.032 0.429 1.00 0.00 H new ATOM 0 HG3 LYS A 58 8.708 -5.914 1.603 1.00 0.00 H new ATOM 0 HD2 LYS A 58 10.334 -7.595 1.546 1.00 0.00 H new ATOM 0 HD3 LYS A 58 9.386 -8.046 2.949 1.00 0.00 H new ATOM 0 HE2 LYS A 58 9.705 -10.053 1.691 1.00 0.00 H new ATOM 0 HE3 LYS A 58 8.035 -9.585 1.446 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 9.363 -10.263 -0.586 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 8.484 -8.815 -0.706 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 10.162 -8.771 -0.455 1.00 0.00 H new ATOM 864 N VAL A 59 5.454 -4.508 3.701 1.00 0.00 N ATOM 865 CA VAL A 59 5.568 -3.236 4.411 1.00 0.00 C ATOM 866 C VAL A 59 6.409 -3.377 5.677 1.00 0.00 C ATOM 867 O VAL A 59 6.330 -4.386 6.382 1.00 0.00 O ATOM 868 CB VAL A 59 4.183 -2.653 4.779 1.00 0.00 C ATOM 869 CG1 VAL A 59 3.482 -2.118 3.541 1.00 0.00 C ATOM 870 CG2 VAL A 59 3.317 -3.690 5.482 1.00 0.00 C ATOM 0 H VAL A 59 4.831 -5.184 4.143 1.00 0.00 H new ATOM 0 HA VAL A 59 6.064 -2.547 3.728 1.00 0.00 H new ATOM 0 HB VAL A 59 4.341 -1.826 5.471 1.00 0.00 H new ATOM 0 HG11 VAL A 59 2.510 -1.712 3.820 1.00 0.00 H new ATOM 0 HG12 VAL A 59 4.088 -1.331 3.091 1.00 0.00 H new ATOM 0 HG13 VAL A 59 3.345 -2.926 2.823 1.00 0.00 H new ATOM 0 HG21 VAL A 59 2.350 -3.250 5.728 1.00 0.00 H new ATOM 0 HG22 VAL A 59 3.169 -4.547 4.825 1.00 0.00 H new ATOM 0 HG23 VAL A 59 3.811 -4.016 6.397 1.00 0.00 H new ATOM 880 N LEU A 60 7.218 -2.354 5.955 1.00 0.00 N ATOM 881 CA LEU A 60 8.084 -2.353 7.132 1.00 0.00 C ATOM 882 C LEU A 60 7.607 -1.324 8.155 1.00 0.00 C ATOM 883 O LEU A 60 7.570 -0.123 7.871 1.00 0.00 O ATOM 884 CB LEU A 60 9.533 -2.058 6.724 1.00 0.00 C ATOM 885 CG LEU A 60 10.580 -3.022 7.292 1.00 0.00 C ATOM 886 CD1 LEU A 60 10.696 -4.264 6.418 1.00 0.00 C ATOM 887 CD2 LEU A 60 11.930 -2.328 7.420 1.00 0.00 C ATOM 0 H LEU A 60 7.291 -1.515 5.380 1.00 0.00 H new ATOM 0 HA LEU A 60 8.039 -3.341 7.591 1.00 0.00 H new ATOM 0 HB2 LEU A 60 9.598 -2.076 5.636 1.00 0.00 H new ATOM 0 HB3 LEU A 60 9.784 -1.046 7.042 1.00 0.00 H new ATOM 0 HG LEU A 60 10.258 -3.333 8.286 1.00 0.00 H new ATOM 0 HD11 LEU A 60 11.444 -4.936 6.838 1.00 0.00 H new ATOM 0 HD12 LEU A 60 9.733 -4.773 6.379 1.00 0.00 H new ATOM 0 HD13 LEU A 60 10.994 -3.973 5.411 1.00 0.00 H new ATOM 0 HD21 LEU A 60 12.662 -3.027 7.825 1.00 0.00 H new ATOM 0 HD22 LEU A 60 12.258 -1.987 6.438 1.00 0.00 H new ATOM 0 HD23 LEU A 60 11.837 -1.472 8.089 1.00 0.00 H new ATOM 899 N ARG A 61 7.242 -1.801 9.346 1.00 0.00 N ATOM 900 CA ARG A 61 6.765 -0.925 10.415 1.00 0.00 C ATOM 901 C ARG A 61 7.672 -1.007 11.643 1.00 0.00 C ATOM 902 O ARG A 61 8.222 0.004 12.084 1.00 0.00 O ATOM 903 CB ARG A 61 5.328 -1.287 10.798 1.00 0.00 C ATOM 904 CG ARG A 61 4.287 -0.775 9.814 1.00 0.00 C ATOM 905 CD ARG A 61 2.873 -1.152 10.239 1.00 0.00 C ATOM 906 NE ARG A 61 1.977 0.005 10.249 1.00 0.00 N ATOM 907 CZ ARG A 61 1.923 0.907 11.236 1.00 0.00 C ATOM 908 NH1 ARG A 61 2.708 0.788 12.304 1.00 0.00 N ATOM 909 NH2 ARG A 61 1.081 1.931 11.150 1.00 0.00 N ATOM 0 H ARG A 61 7.268 -2.790 9.594 1.00 0.00 H new ATOM 0 HA ARG A 61 6.787 0.100 10.044 1.00 0.00 H new ATOM 0 HB2 ARG A 61 5.243 -2.371 10.872 1.00 0.00 H new ATOM 0 HB3 ARG A 61 5.111 -0.882 11.786 1.00 0.00 H new ATOM 0 HG2 ARG A 61 4.365 0.309 9.733 1.00 0.00 H new ATOM 0 HG3 ARG A 61 4.490 -1.184 8.824 1.00 0.00 H new ATOM 0 HD2 ARG A 61 2.480 -1.909 9.560 1.00 0.00 H new ATOM 0 HD3 ARG A 61 2.900 -1.598 11.233 1.00 0.00 H new ATOM 0 HE ARG A 61 1.353 0.132 9.452 1.00 0.00 H new ATOM 0 HH11 ARG A 61 3.357 0.005 12.375 1.00 0.00 H new ATOM 0 HH12 ARG A 61 2.660 1.480 13.052 1.00 0.00 H new ATOM 0 HH21 ARG A 61 0.478 2.028 10.333 1.00 0.00 H new ATOM 0 HH22 ARG A 61 1.038 2.620 11.901 1.00 0.00 H new ATOM 923 N LEU A 62 7.821 -2.216 12.192 1.00 0.00 N ATOM 924 CA LEU A 62 8.660 -2.434 13.373 1.00 0.00 C ATOM 925 C LEU A 62 10.113 -2.045 13.092 1.00 0.00 C ATOM 926 O LEU A 62 10.625 -1.080 13.663 1.00 0.00 O ATOM 927 CB LEU A 62 8.589 -3.904 13.815 1.00 0.00 C ATOM 928 CG LEU A 62 7.637 -4.194 14.982 1.00 0.00 C ATOM 929 CD1 LEU A 62 6.212 -3.789 14.630 1.00 0.00 C ATOM 930 CD2 LEU A 62 7.696 -5.668 15.361 1.00 0.00 C ATOM 0 H LEU A 62 7.371 -3.059 11.837 1.00 0.00 H new ATOM 0 HA LEU A 62 8.282 -1.801 14.176 1.00 0.00 H new ATOM 0 HB2 LEU A 62 8.284 -4.508 12.961 1.00 0.00 H new ATOM 0 HB3 LEU A 62 9.590 -4.230 14.095 1.00 0.00 H new ATOM 0 HG LEU A 62 7.956 -3.602 15.840 1.00 0.00 H new ATOM 0 HD11 LEU A 62 5.554 -4.004 15.472 1.00 0.00 H new ATOM 0 HD12 LEU A 62 6.181 -2.722 14.408 1.00 0.00 H new ATOM 0 HD13 LEU A 62 5.879 -4.351 13.757 1.00 0.00 H new ATOM 0 HD21 LEU A 62 7.015 -5.858 16.191 1.00 0.00 H new ATOM 0 HD22 LEU A 62 7.403 -6.276 14.505 1.00 0.00 H new ATOM 0 HD23 LEU A 62 8.712 -5.927 15.659 1.00 0.00 H new ATOM 942 N ILE A 63 10.766 -2.799 12.208 1.00 0.00 N ATOM 943 CA ILE A 63 12.156 -2.534 11.844 1.00 0.00 C ATOM 944 C ILE A 63 12.247 -1.398 10.821 1.00 0.00 C ATOM 945 O ILE A 63 11.302 -1.149 10.071 1.00 0.00 O ATOM 946 CB ILE A 63 12.847 -3.806 11.282 1.00 0.00 C ATOM 947 CG1 ILE A 63 14.328 -3.537 10.983 1.00 0.00 C ATOM 948 CG2 ILE A 63 12.132 -4.306 10.031 1.00 0.00 C ATOM 949 CD1 ILE A 63 15.124 -4.789 10.674 1.00 0.00 C ATOM 0 H ILE A 63 10.353 -3.600 11.730 1.00 0.00 H new ATOM 0 HA ILE A 63 12.676 -2.233 12.753 1.00 0.00 H new ATOM 0 HB ILE A 63 12.787 -4.583 12.044 1.00 0.00 H new ATOM 0 HG12 ILE A 63 14.400 -2.853 10.137 1.00 0.00 H new ATOM 0 HG13 ILE A 63 14.777 -3.034 11.839 1.00 0.00 H new ATOM 0 HG21 ILE A 63 12.635 -5.198 9.656 1.00 0.00 H new ATOM 0 HG22 ILE A 63 11.098 -4.548 10.275 1.00 0.00 H new ATOM 0 HG23 ILE A 63 12.152 -3.530 9.266 1.00 0.00 H new ATOM 0 HD11 ILE A 63 16.161 -4.520 10.473 1.00 0.00 H new ATOM 0 HD12 ILE A 63 15.083 -5.466 11.527 1.00 0.00 H new ATOM 0 HD13 ILE A 63 14.701 -5.282 9.799 1.00 0.00 H new ATOM 961 N LYS A 64 13.390 -0.710 10.805 1.00 0.00 N ATOM 962 CA LYS A 64 13.613 0.399 9.879 1.00 0.00 C ATOM 963 C LYS A 64 15.100 0.561 9.574 1.00 0.00 C ATOM 964 O LYS A 64 15.935 0.547 10.484 1.00 0.00 O ATOM 965 CB LYS A 64 13.051 1.702 10.457 1.00 0.00 C ATOM 966 CG LYS A 64 12.233 2.502 9.456 1.00 0.00 C ATOM 967 CD LYS A 64 11.373 3.549 10.145 1.00 0.00 C ATOM 968 CE LYS A 64 10.247 4.023 9.241 1.00 0.00 C ATOM 969 NZ LYS A 64 8.960 4.175 9.976 1.00 0.00 N ATOM 0 H LYS A 64 14.177 -0.903 11.425 1.00 0.00 H new ATOM 0 HA LYS A 64 13.092 0.172 8.949 1.00 0.00 H new ATOM 0 HB2 LYS A 64 12.428 1.469 11.321 1.00 0.00 H new ATOM 0 HB3 LYS A 64 13.876 2.318 10.816 1.00 0.00 H new ATOM 0 HG2 LYS A 64 12.901 2.989 8.746 1.00 0.00 H new ATOM 0 HG3 LYS A 64 11.597 1.827 8.883 1.00 0.00 H new ATOM 0 HD2 LYS A 64 10.955 3.133 11.062 1.00 0.00 H new ATOM 0 HD3 LYS A 64 11.992 4.398 10.434 1.00 0.00 H new ATOM 0 HE2 LYS A 64 10.522 4.977 8.792 1.00 0.00 H new ATOM 0 HE3 LYS A 64 10.115 3.313 8.425 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 8.222 4.500 9.320 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 8.683 3.259 10.383 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 9.076 4.872 10.739 1.00 0.00 H new ATOM 983 N GLY A 65 15.425 0.711 8.289 1.00 0.00 N ATOM 984 CA GLY A 65 16.813 0.871 7.879 1.00 0.00 C ATOM 985 C GLY A 65 17.107 0.239 6.527 1.00 0.00 C ATOM 986 O GLY A 65 17.897 0.776 5.747 1.00 0.00 O ATOM 0 H GLY A 65 14.750 0.725 7.524 1.00 0.00 H new ATOM 0 HA2 GLY A 65 17.054 1.933 7.838 1.00 0.00 H new ATOM 0 HA3 GLY A 65 17.463 0.425 8.632 1.00 0.00 H new ATOM 990 N GLY A 66 16.470 -0.902 6.245 1.00 0.00 N ATOM 991 CA GLY A 66 16.677 -1.586 4.977 1.00 0.00 C ATOM 992 C GLY A 66 15.612 -1.247 3.952 1.00 0.00 C ATOM 993 O GLY A 66 15.356 -0.043 3.734 1.00 0.00 O ATOM 0 H GLY A 66 15.814 -1.363 6.875 1.00 0.00 H new ATOM 0 HA2 GLY A 66 17.656 -1.319 4.580 1.00 0.00 H new ATOM 0 HA3 GLY A 66 16.684 -2.663 5.146 1.00 0.00 H new TER 997 GLY A 66