USER MOD reduce.3.24.130724 H: found=0, std=0, add=498, rem=0, adj=9 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 1 MET N :NH3+ -155:sc=-0.000173 (180deg=0) USER MOD Set 1.2: A 22 THR OG1 : rot 120:sc=-0.00355 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= -1.01 K(o=-1,f=-0.19) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.00209 USER MOD Single : A 12 THR OG1 : rot 46:sc= 0.00973 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 170:sc= 0.0463 USER MOD Single : A 35 HIS : no HD1:sc= -0.607 K(o=-0.61,f=-1.5) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 GLN : amide:sc= -0.457 X(o=-0.46,f=-0.2) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -7.857 0.660 -4.525 1.00 0.00 N ATOM 2 CA MET A 1 -7.820 -0.756 -4.060 1.00 0.00 C ATOM 3 C MET A 1 -6.604 -1.026 -3.180 1.00 0.00 C ATOM 4 O MET A 1 -5.486 -0.626 -3.505 1.00 0.00 O ATOM 5 CB MET A 1 -7.791 -1.680 -5.280 1.00 0.00 C ATOM 6 CG MET A 1 -8.820 -2.798 -5.223 1.00 0.00 C ATOM 7 SD MET A 1 -9.181 -3.489 -6.848 1.00 0.00 S ATOM 8 CE MET A 1 -10.925 -3.112 -6.997 1.00 0.00 C ATOM 0 H1 MET A 1 -8.838 0.929 -4.739 1.00 0.00 H new ATOM 0 H2 MET A 1 -7.483 1.280 -3.779 1.00 0.00 H new ATOM 0 H3 MET A 1 -7.276 0.759 -5.382 1.00 0.00 H new ATOM 0 HA MET A 1 -8.711 -0.946 -3.461 1.00 0.00 H new ATOM 0 HB2 MET A 1 -7.961 -1.087 -6.178 1.00 0.00 H new ATOM 0 HB3 MET A 1 -6.797 -2.117 -5.370 1.00 0.00 H new ATOM 0 HG2 MET A 1 -8.456 -3.590 -4.568 1.00 0.00 H new ATOM 0 HG3 MET A 1 -9.741 -2.417 -4.781 1.00 0.00 H new ATOM 0 HE1 MET A 1 -11.296 -3.478 -7.954 1.00 0.00 H new ATOM 0 HE2 MET A 1 -11.472 -3.595 -6.187 1.00 0.00 H new ATOM 0 HE3 MET A 1 -11.070 -2.033 -6.940 1.00 0.00 H new ATOM 20 N ASN A 2 -6.832 -1.717 -2.063 1.00 0.00 N ATOM 21 CA ASN A 2 -5.762 -2.058 -1.132 1.00 0.00 C ATOM 22 C ASN A 2 -5.127 -3.395 -1.513 1.00 0.00 C ATOM 23 O ASN A 2 -5.825 -4.346 -1.872 1.00 0.00 O ATOM 24 CB ASN A 2 -6.294 -2.130 0.304 1.00 0.00 C ATOM 25 CG ASN A 2 -7.098 -0.904 0.699 1.00 0.00 C ATOM 26 OD1 ASN A 2 -8.257 -1.013 1.097 1.00 0.00 O ATOM 27 ND2 ASN A 2 -6.488 0.270 0.589 1.00 0.00 N ATOM 0 H ASN A 2 -7.754 -2.052 -1.782 1.00 0.00 H new ATOM 0 HA ASN A 2 -5.005 -1.275 -1.188 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -6.918 -3.017 0.411 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -5.456 -2.245 0.991 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -6.982 1.127 0.839 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -5.525 0.315 0.254 1.00 0.00 H new ATOM 34 N VAL A 3 -3.802 -3.457 -1.433 1.00 0.00 N ATOM 35 CA VAL A 3 -3.057 -4.669 -1.765 1.00 0.00 C ATOM 36 C VAL A 3 -2.617 -5.394 -0.493 1.00 0.00 C ATOM 37 O VAL A 3 -2.217 -4.759 0.485 1.00 0.00 O ATOM 38 CB VAL A 3 -1.822 -4.359 -2.639 1.00 0.00 C ATOM 39 CG1 VAL A 3 -1.133 -5.643 -3.073 1.00 0.00 C ATOM 40 CG2 VAL A 3 -2.219 -3.528 -3.853 1.00 0.00 C ATOM 0 H VAL A 3 -3.217 -2.675 -1.139 1.00 0.00 H new ATOM 0 HA VAL A 3 -3.726 -5.313 -2.336 1.00 0.00 H new ATOM 0 HB VAL A 3 -1.119 -3.780 -2.041 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -0.266 -5.401 -3.688 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -0.810 -6.198 -2.192 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -1.829 -6.252 -3.651 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -1.335 -3.320 -4.456 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -2.944 -4.080 -4.450 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -2.662 -2.589 -3.522 1.00 0.00 H new ATOM 50 N THR A 4 -2.697 -6.724 -0.510 1.00 0.00 N ATOM 51 CA THR A 4 -2.308 -7.524 0.647 1.00 0.00 C ATOM 52 C THR A 4 -0.790 -7.577 0.764 1.00 0.00 C ATOM 53 O THR A 4 -0.109 -8.143 -0.096 1.00 0.00 O ATOM 54 CB THR A 4 -2.882 -8.941 0.544 1.00 0.00 C ATOM 55 OG1 THR A 4 -4.136 -8.931 -0.121 1.00 0.00 O ATOM 56 CG2 THR A 4 -3.083 -9.601 1.892 1.00 0.00 C ATOM 0 H THR A 4 -3.026 -7.267 -1.309 1.00 0.00 H new ATOM 0 HA THR A 4 -2.714 -7.054 1.542 1.00 0.00 H new ATOM 0 HB THR A 4 -2.143 -9.512 -0.019 1.00 0.00 H new ATOM 0 HG1 THR A 4 -4.484 -9.846 -0.177 1.00 0.00 H new ATOM 0 HG21 THR A 4 -3.492 -10.601 1.750 1.00 0.00 H new ATOM 0 HG22 THR A 4 -2.126 -9.670 2.410 1.00 0.00 H new ATOM 0 HG23 THR A 4 -3.776 -9.007 2.488 1.00 0.00 H new ATOM 64 N VAL A 5 -0.269 -6.970 1.826 1.00 0.00 N ATOM 65 CA VAL A 5 1.171 -6.925 2.059 1.00 0.00 C ATOM 66 C VAL A 5 1.551 -7.640 3.355 1.00 0.00 C ATOM 67 O VAL A 5 0.882 -7.488 4.380 1.00 0.00 O ATOM 68 CB VAL A 5 1.681 -5.468 2.110 1.00 0.00 C ATOM 69 CG1 VAL A 5 1.527 -4.802 0.751 1.00 0.00 C ATOM 70 CG2 VAL A 5 0.946 -4.677 3.184 1.00 0.00 C ATOM 0 H VAL A 5 -0.825 -6.501 2.541 1.00 0.00 H new ATOM 0 HA VAL A 5 1.644 -7.440 1.223 1.00 0.00 H new ATOM 0 HB VAL A 5 2.740 -5.484 2.366 1.00 0.00 H new ATOM 0 HG11 VAL A 5 1.891 -3.776 0.805 1.00 0.00 H new ATOM 0 HG12 VAL A 5 2.104 -5.353 0.008 1.00 0.00 H new ATOM 0 HG13 VAL A 5 0.475 -4.799 0.464 1.00 0.00 H new ATOM 0 HG21 VAL A 5 1.321 -3.654 3.203 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -0.121 -4.669 2.963 1.00 0.00 H new ATOM 0 HG23 VAL A 5 1.112 -5.142 4.156 1.00 0.00 H new ATOM 80 N GLU A 6 2.633 -8.415 3.301 1.00 0.00 N ATOM 81 CA GLU A 6 3.112 -9.148 4.467 1.00 0.00 C ATOM 82 C GLU A 6 3.967 -8.250 5.356 1.00 0.00 C ATOM 83 O GLU A 6 5.042 -7.800 4.952 1.00 0.00 O ATOM 84 CB GLU A 6 3.912 -10.379 4.030 1.00 0.00 C ATOM 85 CG GLU A 6 3.055 -11.620 3.838 1.00 0.00 C ATOM 86 CD GLU A 6 3.796 -12.739 3.130 1.00 0.00 C ATOM 87 OE1 GLU A 6 4.748 -13.289 3.723 1.00 0.00 O ATOM 88 OE2 GLU A 6 3.426 -13.061 1.982 1.00 0.00 O ATOM 0 H GLU A 6 3.194 -8.550 2.460 1.00 0.00 H new ATOM 0 HA GLU A 6 2.247 -9.478 5.043 1.00 0.00 H new ATOM 0 HB2 GLU A 6 4.428 -10.155 3.096 1.00 0.00 H new ATOM 0 HB3 GLU A 6 4.679 -10.588 4.776 1.00 0.00 H new ATOM 0 HG2 GLU A 6 2.713 -11.974 4.810 1.00 0.00 H new ATOM 0 HG3 GLU A 6 2.166 -11.358 3.264 1.00 0.00 H new ATOM 95 N VAL A 7 3.478 -7.990 6.565 1.00 0.00 N ATOM 96 CA VAL A 7 4.182 -7.142 7.523 1.00 0.00 C ATOM 97 C VAL A 7 5.148 -7.962 8.371 1.00 0.00 C ATOM 98 O VAL A 7 4.797 -9.033 8.865 1.00 0.00 O ATOM 99 CB VAL A 7 3.194 -6.403 8.456 1.00 0.00 C ATOM 100 CG1 VAL A 7 3.906 -5.310 9.245 1.00 0.00 C ATOM 101 CG2 VAL A 7 2.034 -5.819 7.660 1.00 0.00 C ATOM 0 H VAL A 7 2.590 -8.357 6.907 1.00 0.00 H new ATOM 0 HA VAL A 7 4.741 -6.406 6.945 1.00 0.00 H new ATOM 0 HB VAL A 7 2.793 -7.128 9.164 1.00 0.00 H new ATOM 0 HG11 VAL A 7 3.191 -4.805 9.894 1.00 0.00 H new ATOM 0 HG12 VAL A 7 4.695 -5.754 9.852 1.00 0.00 H new ATOM 0 HG13 VAL A 7 4.342 -4.588 8.554 1.00 0.00 H new ATOM 0 HG21 VAL A 7 1.352 -5.304 8.336 1.00 0.00 H new ATOM 0 HG22 VAL A 7 2.417 -5.113 6.924 1.00 0.00 H new ATOM 0 HG23 VAL A 7 1.502 -6.622 7.150 1.00 0.00 H new ATOM 111 N VAL A 8 6.369 -7.457 8.537 1.00 0.00 N ATOM 112 CA VAL A 8 7.375 -8.155 9.332 1.00 0.00 C ATOM 113 C VAL A 8 7.102 -7.968 10.823 1.00 0.00 C ATOM 114 O VAL A 8 7.065 -6.841 11.319 1.00 0.00 O ATOM 115 CB VAL A 8 8.802 -7.661 9.005 1.00 0.00 C ATOM 116 CG1 VAL A 8 9.849 -8.514 9.712 1.00 0.00 C ATOM 117 CG2 VAL A 8 9.035 -7.656 7.500 1.00 0.00 C ATOM 0 H VAL A 8 6.683 -6.574 8.135 1.00 0.00 H new ATOM 0 HA VAL A 8 7.311 -9.213 9.079 1.00 0.00 H new ATOM 0 HB VAL A 8 8.900 -6.639 9.370 1.00 0.00 H new ATOM 0 HG11 VAL A 8 10.845 -8.146 9.466 1.00 0.00 H new ATOM 0 HG12 VAL A 8 9.697 -8.457 10.790 1.00 0.00 H new ATOM 0 HG13 VAL A 8 9.754 -9.550 9.387 1.00 0.00 H new ATOM 0 HG21 VAL A 8 10.045 -7.305 7.289 1.00 0.00 H new ATOM 0 HG22 VAL A 8 8.913 -8.666 7.110 1.00 0.00 H new ATOM 0 HG23 VAL A 8 8.314 -6.993 7.022 1.00 0.00 H new ATOM 127 N GLY A 9 6.897 -9.082 11.528 1.00 0.00 N ATOM 128 CA GLY A 9 6.616 -9.025 12.955 1.00 0.00 C ATOM 129 C GLY A 9 5.123 -9.043 13.264 1.00 0.00 C ATOM 130 O GLY A 9 4.706 -9.584 14.289 1.00 0.00 O ATOM 0 H GLY A 9 6.921 -10.023 11.135 1.00 0.00 H new ATOM 0 HA2 GLY A 9 7.095 -9.870 13.449 1.00 0.00 H new ATOM 0 HA3 GLY A 9 7.058 -8.120 13.372 1.00 0.00 H new ATOM 134 N GLU A 10 4.324 -8.448 12.377 1.00 0.00 N ATOM 135 CA GLU A 10 2.872 -8.386 12.547 1.00 0.00 C ATOM 136 C GLU A 10 2.163 -9.180 11.448 1.00 0.00 C ATOM 137 O GLU A 10 2.768 -9.517 10.431 1.00 0.00 O ATOM 138 CB GLU A 10 2.402 -6.928 12.531 1.00 0.00 C ATOM 139 CG GLU A 10 2.814 -6.134 13.765 1.00 0.00 C ATOM 140 CD GLU A 10 3.417 -4.783 13.419 1.00 0.00 C ATOM 141 OE1 GLU A 10 2.669 -3.893 12.961 1.00 0.00 O ATOM 142 OE2 GLU A 10 4.640 -4.615 13.608 1.00 0.00 O ATOM 0 H GLU A 10 4.662 -7.998 11.526 1.00 0.00 H new ATOM 0 HA GLU A 10 2.619 -8.831 13.509 1.00 0.00 H new ATOM 0 HB2 GLU A 10 2.803 -6.437 11.644 1.00 0.00 H new ATOM 0 HB3 GLU A 10 1.316 -6.907 12.443 1.00 0.00 H new ATOM 0 HG2 GLU A 10 1.943 -5.986 14.404 1.00 0.00 H new ATOM 0 HG3 GLU A 10 3.536 -6.713 14.340 1.00 0.00 H new ATOM 149 N GLU A 11 0.878 -9.482 11.666 1.00 0.00 N ATOM 150 CA GLU A 11 0.081 -10.241 10.695 1.00 0.00 C ATOM 151 C GLU A 11 0.031 -9.531 9.331 1.00 0.00 C ATOM 152 O GLU A 11 0.759 -8.563 9.096 1.00 0.00 O ATOM 153 CB GLU A 11 -1.341 -10.452 11.230 1.00 0.00 C ATOM 154 CG GLU A 11 -1.828 -11.894 11.141 1.00 0.00 C ATOM 155 CD GLU A 11 -3.203 -12.020 10.503 1.00 0.00 C ATOM 156 OE1 GLU A 11 -4.064 -11.153 10.764 1.00 0.00 O ATOM 157 OE2 GLU A 11 -3.415 -12.988 9.742 1.00 0.00 O ATOM 0 H GLU A 11 0.367 -9.212 12.507 1.00 0.00 H new ATOM 0 HA GLU A 11 0.561 -11.209 10.552 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -1.378 -10.130 12.271 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -2.026 -9.813 10.674 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -1.111 -12.479 10.564 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -1.858 -12.324 12.142 1.00 0.00 H new ATOM 164 N THR A 12 -0.829 -10.012 8.433 1.00 0.00 N ATOM 165 CA THR A 12 -0.952 -9.416 7.102 1.00 0.00 C ATOM 166 C THR A 12 -2.157 -8.480 7.024 1.00 0.00 C ATOM 167 O THR A 12 -3.259 -8.824 7.458 1.00 0.00 O ATOM 168 CB THR A 12 -1.049 -10.506 6.025 1.00 0.00 C ATOM 169 OG1 THR A 12 -1.254 -9.931 4.744 1.00 0.00 O ATOM 170 CG2 THR A 12 -2.163 -11.510 6.258 1.00 0.00 C ATOM 0 H THR A 12 -1.446 -10.806 8.601 1.00 0.00 H new ATOM 0 HA THR A 12 -0.054 -8.826 6.918 1.00 0.00 H new ATOM 0 HB THR A 12 -0.098 -11.035 6.081 1.00 0.00 H new ATOM 0 HG1 THR A 12 -0.634 -9.182 4.619 1.00 0.00 H new ATOM 0 HG21 THR A 12 -2.164 -12.246 5.454 1.00 0.00 H new ATOM 0 HG22 THR A 12 -2.005 -12.015 7.211 1.00 0.00 H new ATOM 0 HG23 THR A 12 -3.122 -10.992 6.277 1.00 0.00 H new ATOM 178 N SER A 13 -1.930 -7.287 6.467 1.00 0.00 N ATOM 179 CA SER A 13 -2.982 -6.280 6.325 1.00 0.00 C ATOM 180 C SER A 13 -2.998 -5.687 4.915 1.00 0.00 C ATOM 181 O SER A 13 -2.008 -5.768 4.182 1.00 0.00 O ATOM 182 CB SER A 13 -2.781 -5.164 7.353 1.00 0.00 C ATOM 183 OG SER A 13 -2.809 -5.678 8.674 1.00 0.00 O ATOM 0 H SER A 13 -1.022 -6.995 6.106 1.00 0.00 H new ATOM 0 HA SER A 13 -3.940 -6.769 6.500 1.00 0.00 H new ATOM 0 HB2 SER A 13 -1.828 -4.666 7.173 1.00 0.00 H new ATOM 0 HB3 SER A 13 -3.561 -4.412 7.235 1.00 0.00 H new ATOM 0 HG SER A 13 -2.677 -4.946 9.313 1.00 0.00 H new ATOM 189 N GLU A 14 -4.132 -5.086 4.545 1.00 0.00 N ATOM 190 CA GLU A 14 -4.292 -4.473 3.226 1.00 0.00 C ATOM 191 C GLU A 14 -3.845 -3.012 3.247 1.00 0.00 C ATOM 192 O GLU A 14 -4.221 -2.251 4.142 1.00 0.00 O ATOM 193 CB GLU A 14 -5.751 -4.561 2.769 1.00 0.00 C ATOM 194 CG GLU A 14 -6.154 -5.936 2.253 1.00 0.00 C ATOM 195 CD GLU A 14 -6.889 -6.765 3.290 1.00 0.00 C ATOM 196 OE1 GLU A 14 -7.920 -6.288 3.812 1.00 0.00 O ATOM 197 OE2 GLU A 14 -6.435 -7.892 3.578 1.00 0.00 O ATOM 0 H GLU A 14 -4.955 -5.011 5.143 1.00 0.00 H new ATOM 0 HA GLU A 14 -3.664 -5.020 2.523 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -6.400 -4.292 3.603 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -5.920 -3.825 1.983 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -6.788 -5.817 1.375 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -5.262 -6.473 1.932 1.00 0.00 H new ATOM 204 N VAL A 15 -3.045 -2.628 2.254 1.00 0.00 N ATOM 205 CA VAL A 15 -2.547 -1.260 2.152 1.00 0.00 C ATOM 206 C VAL A 15 -2.771 -0.690 0.750 1.00 0.00 C ATOM 207 O VAL A 15 -2.704 -1.416 -0.241 1.00 0.00 O ATOM 208 CB VAL A 15 -1.044 -1.179 2.507 1.00 0.00 C ATOM 209 CG1 VAL A 15 -0.815 -1.586 3.955 1.00 0.00 C ATOM 210 CG2 VAL A 15 -0.217 -2.045 1.567 1.00 0.00 C ATOM 0 H VAL A 15 -2.728 -3.247 1.508 1.00 0.00 H new ATOM 0 HA VAL A 15 -3.110 -0.664 2.870 1.00 0.00 H new ATOM 0 HB VAL A 15 -0.721 -0.145 2.385 1.00 0.00 H new ATOM 0 HG11 VAL A 15 0.248 -1.523 4.187 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -1.370 -0.917 4.613 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -1.159 -2.610 4.104 1.00 0.00 H new ATOM 0 HG21 VAL A 15 0.837 -1.971 1.837 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -0.541 -3.083 1.649 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -0.354 -1.702 0.541 1.00 0.00 H new ATOM 220 N ALA A 16 -3.037 0.614 0.672 1.00 0.00 N ATOM 221 CA ALA A 16 -3.275 1.274 -0.610 1.00 0.00 C ATOM 222 C ALA A 16 -1.965 1.675 -1.280 1.00 0.00 C ATOM 223 O ALA A 16 -1.134 2.362 -0.681 1.00 0.00 O ATOM 224 CB ALA A 16 -4.164 2.496 -0.422 1.00 0.00 C ATOM 0 H ALA A 16 -3.093 1.233 1.481 1.00 0.00 H new ATOM 0 HA ALA A 16 -3.783 0.562 -1.261 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -4.331 2.976 -1.386 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -5.120 2.189 0.001 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -3.677 3.199 0.254 1.00 0.00 H new ATOM 230 N VAL A 17 -1.787 1.238 -2.529 1.00 0.00 N ATOM 231 CA VAL A 17 -0.576 1.547 -3.286 1.00 0.00 C ATOM 232 C VAL A 17 -0.882 2.341 -4.551 1.00 0.00 C ATOM 233 O VAL A 17 -1.842 2.047 -5.267 1.00 0.00 O ATOM 234 CB VAL A 17 0.192 0.273 -3.677 1.00 0.00 C ATOM 235 CG1 VAL A 17 0.967 -0.261 -2.480 1.00 0.00 C ATOM 236 CG2 VAL A 17 -0.748 -0.788 -4.236 1.00 0.00 C ATOM 0 H VAL A 17 -2.466 0.670 -3.035 1.00 0.00 H new ATOM 0 HA VAL A 17 0.043 2.153 -2.625 1.00 0.00 H new ATOM 0 HB VAL A 17 0.902 0.529 -4.464 1.00 0.00 H new ATOM 0 HG11 VAL A 17 1.507 -1.163 -2.769 1.00 0.00 H new ATOM 0 HG12 VAL A 17 1.677 0.493 -2.140 1.00 0.00 H new ATOM 0 HG13 VAL A 17 0.273 -0.496 -1.673 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -0.176 -1.676 -4.503 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -1.492 -1.048 -3.483 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -1.250 -0.399 -5.122 1.00 0.00 H new ATOM 246 N ASP A 18 -0.048 3.350 -4.819 1.00 0.00 N ATOM 247 CA ASP A 18 -0.207 4.204 -6.000 1.00 0.00 C ATOM 248 C ASP A 18 -0.244 3.380 -7.295 1.00 0.00 C ATOM 249 O ASP A 18 -0.851 3.801 -8.283 1.00 0.00 O ATOM 250 CB ASP A 18 0.928 5.231 -6.063 1.00 0.00 C ATOM 251 CG ASP A 18 0.613 6.506 -5.300 1.00 0.00 C ATOM 252 OD1 ASP A 18 0.185 6.411 -4.126 1.00 0.00 O ATOM 253 OD2 ASP A 18 0.800 7.599 -5.874 1.00 0.00 O ATOM 0 H ASP A 18 0.748 3.596 -4.231 1.00 0.00 H new ATOM 0 HA ASP A 18 -1.161 4.723 -5.909 1.00 0.00 H new ATOM 0 HB2 ASP A 18 1.837 4.786 -5.658 1.00 0.00 H new ATOM 0 HB3 ASP A 18 1.131 5.478 -7.105 1.00 0.00 H new ATOM 258 N ASP A 19 0.406 2.209 -7.282 1.00 0.00 N ATOM 259 CA ASP A 19 0.446 1.321 -8.451 1.00 0.00 C ATOM 260 C ASP A 19 -0.961 1.036 -8.968 1.00 0.00 C ATOM 261 O ASP A 19 -1.194 1.011 -10.178 1.00 0.00 O ATOM 262 CB ASP A 19 1.121 -0.007 -8.093 1.00 0.00 C ATOM 263 CG ASP A 19 2.623 0.026 -8.291 1.00 0.00 C ATOM 264 OD1 ASP A 19 3.326 0.575 -7.418 1.00 0.00 O ATOM 265 OD2 ASP A 19 3.096 -0.505 -9.317 1.00 0.00 O ATOM 0 H ASP A 19 0.913 1.854 -6.471 1.00 0.00 H new ATOM 0 HA ASP A 19 1.019 1.826 -9.229 1.00 0.00 H new ATOM 0 HB2 ASP A 19 0.901 -0.253 -7.054 1.00 0.00 H new ATOM 0 HB3 ASP A 19 0.696 -0.802 -8.705 1.00 0.00 H new ATOM 270 N ASP A 20 -1.893 0.826 -8.035 1.00 0.00 N ATOM 271 CA ASP A 20 -3.287 0.539 -8.374 1.00 0.00 C ATOM 272 C ASP A 20 -3.829 1.539 -9.387 1.00 0.00 C ATOM 273 O ASP A 20 -4.484 1.160 -10.361 1.00 0.00 O ATOM 274 CB ASP A 20 -4.151 0.573 -7.111 1.00 0.00 C ATOM 275 CG ASP A 20 -4.655 -0.798 -6.721 1.00 0.00 C ATOM 276 OD1 ASP A 20 -5.654 -1.254 -7.316 1.00 0.00 O ATOM 277 OD2 ASP A 20 -4.048 -1.421 -5.825 1.00 0.00 O ATOM 0 H ASP A 20 -1.704 0.850 -7.033 1.00 0.00 H new ATOM 0 HA ASP A 20 -3.324 -0.455 -8.819 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -3.571 0.992 -6.288 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -5.000 1.237 -7.273 1.00 0.00 H new ATOM 282 N GLY A 21 -3.562 2.817 -9.142 1.00 0.00 N ATOM 283 CA GLY A 21 -4.041 3.861 -10.034 1.00 0.00 C ATOM 284 C GLY A 21 -5.541 4.089 -9.916 1.00 0.00 C ATOM 285 O GLY A 21 -6.179 4.535 -10.871 1.00 0.00 O ATOM 0 H GLY A 21 -3.023 3.150 -8.343 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -3.517 4.791 -9.813 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -3.798 3.595 -11.063 1.00 0.00 H new ATOM 289 N THR A 22 -6.111 3.775 -8.748 1.00 0.00 N ATOM 290 CA THR A 22 -7.548 3.943 -8.524 1.00 0.00 C ATOM 291 C THR A 22 -7.866 5.330 -7.961 1.00 0.00 C ATOM 292 O THR A 22 -6.964 6.108 -7.647 1.00 0.00 O ATOM 293 CB THR A 22 -8.073 2.856 -7.576 1.00 0.00 C ATOM 294 OG1 THR A 22 -7.388 2.893 -6.336 1.00 0.00 O ATOM 295 CG2 THR A 22 -7.937 1.453 -8.132 1.00 0.00 C ATOM 0 H THR A 22 -5.600 3.405 -7.947 1.00 0.00 H new ATOM 0 HA THR A 22 -8.048 3.846 -9.488 1.00 0.00 H new ATOM 0 HB THR A 22 -9.133 3.078 -7.449 1.00 0.00 H new ATOM 0 HG1 THR A 22 -8.028 3.060 -5.613 1.00 0.00 H new ATOM 0 HG21 THR A 22 -8.328 0.736 -7.410 1.00 0.00 H new ATOM 0 HG22 THR A 22 -8.500 1.374 -9.062 1.00 0.00 H new ATOM 0 HG23 THR A 22 -6.886 1.238 -8.324 1.00 0.00 H new ATOM 303 N TYR A 23 -9.162 5.626 -7.835 1.00 0.00 N ATOM 304 CA TYR A 23 -9.622 6.913 -7.307 1.00 0.00 C ATOM 305 C TYR A 23 -9.063 7.168 -5.907 1.00 0.00 C ATOM 306 O TYR A 23 -8.709 8.298 -5.569 1.00 0.00 O ATOM 307 CB TYR A 23 -11.158 6.966 -7.278 1.00 0.00 C ATOM 308 CG TYR A 23 -11.794 5.985 -6.311 1.00 0.00 C ATOM 309 CD1 TYR A 23 -12.059 4.674 -6.689 1.00 0.00 C ATOM 310 CD2 TYR A 23 -12.135 6.375 -5.021 1.00 0.00 C ATOM 311 CE1 TYR A 23 -12.641 3.779 -5.810 1.00 0.00 C ATOM 312 CE2 TYR A 23 -12.717 5.488 -4.137 1.00 0.00 C ATOM 313 CZ TYR A 23 -12.969 4.192 -4.536 1.00 0.00 C ATOM 314 OH TYR A 23 -13.552 3.306 -3.659 1.00 0.00 O ATOM 0 H TYR A 23 -9.915 4.988 -8.093 1.00 0.00 H new ATOM 0 HA TYR A 23 -9.253 7.695 -7.970 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -11.471 7.976 -7.013 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -11.537 6.768 -8.281 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -11.806 4.348 -7.687 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -11.941 7.389 -4.705 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -12.837 2.763 -6.119 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -12.974 5.808 -3.138 1.00 0.00 H new ATOM 0 HH TYR A 23 -13.719 3.754 -2.804 1.00 0.00 H new ATOM 324 N ALA A 24 -8.993 6.111 -5.096 1.00 0.00 N ATOM 325 CA ALA A 24 -8.480 6.222 -3.732 1.00 0.00 C ATOM 326 C ALA A 24 -7.035 6.725 -3.718 1.00 0.00 C ATOM 327 O ALA A 24 -6.653 7.499 -2.838 1.00 0.00 O ATOM 328 CB ALA A 24 -8.586 4.886 -3.013 1.00 0.00 C ATOM 0 H ALA A 24 -9.285 5.170 -5.361 1.00 0.00 H new ATOM 0 HA ALA A 24 -9.092 6.953 -3.204 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -8.200 4.987 -1.999 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -9.630 4.575 -2.974 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -8.004 4.137 -3.550 1.00 0.00 H new ATOM 334 N ASP A 25 -6.239 6.288 -4.697 1.00 0.00 N ATOM 335 CA ASP A 25 -4.839 6.700 -4.799 1.00 0.00 C ATOM 336 C ASP A 25 -4.711 8.218 -4.937 1.00 0.00 C ATOM 337 O ASP A 25 -3.793 8.817 -4.380 1.00 0.00 O ATOM 338 CB ASP A 25 -4.156 6.009 -5.982 1.00 0.00 C ATOM 339 CG ASP A 25 -3.685 4.603 -5.648 1.00 0.00 C ATOM 340 OD1 ASP A 25 -3.337 4.349 -4.472 1.00 0.00 O ATOM 341 OD2 ASP A 25 -3.663 3.755 -6.562 1.00 0.00 O ATOM 0 H ASP A 25 -6.542 5.648 -5.431 1.00 0.00 H new ATOM 0 HA ASP A 25 -4.342 6.398 -3.877 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -4.849 5.966 -6.822 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -3.303 6.607 -6.304 1.00 0.00 H new ATOM 346 N LEU A 26 -5.641 8.840 -5.668 1.00 0.00 N ATOM 347 CA LEU A 26 -5.618 10.291 -5.855 1.00 0.00 C ATOM 348 C LEU A 26 -5.626 10.993 -4.496 1.00 0.00 C ATOM 349 O LEU A 26 -4.883 11.950 -4.277 1.00 0.00 O ATOM 350 CB LEU A 26 -6.823 10.746 -6.688 1.00 0.00 C ATOM 351 CG LEU A 26 -6.776 12.205 -7.158 1.00 0.00 C ATOM 352 CD1 LEU A 26 -6.165 12.306 -8.549 1.00 0.00 C ATOM 353 CD2 LEU A 26 -8.169 12.817 -7.142 1.00 0.00 C ATOM 0 H LEU A 26 -6.413 8.365 -6.136 1.00 0.00 H new ATOM 0 HA LEU A 26 -4.706 10.558 -6.390 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -6.904 10.101 -7.563 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -7.728 10.599 -6.099 1.00 0.00 H new ATOM 0 HG LEU A 26 -6.145 12.764 -6.467 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -6.142 13.350 -8.861 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -5.149 11.911 -8.530 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -6.766 11.730 -9.253 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -8.115 13.852 -7.479 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -8.822 12.252 -7.807 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -8.569 12.785 -6.128 1.00 0.00 H new ATOM 365 N VAL A 27 -6.457 10.491 -3.585 1.00 0.00 N ATOM 366 CA VAL A 27 -6.550 11.041 -2.238 1.00 0.00 C ATOM 367 C VAL A 27 -5.294 10.704 -1.431 1.00 0.00 C ATOM 368 O VAL A 27 -4.736 11.560 -0.745 1.00 0.00 O ATOM 369 CB VAL A 27 -7.798 10.513 -1.494 1.00 0.00 C ATOM 370 CG1 VAL A 27 -7.984 11.242 -0.172 1.00 0.00 C ATOM 371 CG2 VAL A 27 -9.041 10.650 -2.363 1.00 0.00 C ATOM 0 H VAL A 27 -7.078 9.700 -3.758 1.00 0.00 H new ATOM 0 HA VAL A 27 -6.639 12.123 -2.336 1.00 0.00 H new ATOM 0 HB VAL A 27 -7.646 9.455 -1.282 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -8.868 10.855 0.336 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -7.107 11.086 0.456 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -8.111 12.308 -0.359 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -9.908 10.273 -1.820 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -9.197 11.700 -2.612 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -8.909 10.076 -3.280 1.00 0.00 H new ATOM 381 N ARG A 28 -4.855 9.447 -1.532 1.00 0.00 N ATOM 382 CA ARG A 28 -3.659 8.978 -0.826 1.00 0.00 C ATOM 383 C ARG A 28 -2.421 9.778 -1.238 1.00 0.00 C ATOM 384 O ARG A 28 -1.542 10.039 -0.415 1.00 0.00 O ATOM 385 CB ARG A 28 -3.432 7.489 -1.104 1.00 0.00 C ATOM 386 CG ARG A 28 -2.517 6.810 -0.096 1.00 0.00 C ATOM 387 CD ARG A 28 -1.941 5.511 -0.642 1.00 0.00 C ATOM 388 NE ARG A 28 -0.575 5.682 -1.138 1.00 0.00 N ATOM 389 CZ ARG A 28 0.519 5.623 -0.366 1.00 0.00 C ATOM 390 NH1 ARG A 28 0.417 5.395 0.942 1.00 0.00 N ATOM 391 NH2 ARG A 28 1.719 5.789 -0.910 1.00 0.00 N ATOM 0 H ARG A 28 -5.312 8.732 -2.099 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.821 9.126 0.242 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -4.395 6.979 -1.108 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -3.007 7.376 -2.101 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -1.704 7.485 0.169 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -3.073 6.605 0.819 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -1.950 4.753 0.141 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -2.576 5.144 -1.448 1.00 0.00 H new ATOM 0 HE ARG A 28 -0.447 5.857 -2.135 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -0.501 5.263 1.367 1.00 0.00 H new ATOM 0 HH12 ARG A 28 1.257 5.352 1.519 1.00 0.00 H new ATOM 0 HH21 ARG A 28 1.806 5.961 -1.912 1.00 0.00 H new ATOM 0 HH22 ARG A 28 2.554 5.745 -0.326 1.00 0.00 H new ATOM 405 N ALA A 29 -2.361 10.156 -2.518 1.00 0.00 N ATOM 406 CA ALA A 29 -1.235 10.925 -3.054 1.00 0.00 C ATOM 407 C ALA A 29 -1.029 12.240 -2.297 1.00 0.00 C ATOM 408 O ALA A 29 0.076 12.781 -2.272 1.00 0.00 O ATOM 409 CB ALA A 29 -1.437 11.201 -4.537 1.00 0.00 C ATOM 0 H ALA A 29 -3.083 9.940 -3.205 1.00 0.00 H new ATOM 0 HA ALA A 29 -0.337 10.322 -2.920 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -0.592 11.773 -4.919 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -1.509 10.257 -5.076 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -2.355 11.771 -4.679 1.00 0.00 H new ATOM 415 N VAL A 30 -2.096 12.751 -1.681 1.00 0.00 N ATOM 416 CA VAL A 30 -2.028 13.999 -0.925 1.00 0.00 C ATOM 417 C VAL A 30 -1.658 13.741 0.544 1.00 0.00 C ATOM 418 O VAL A 30 -1.958 14.555 1.419 1.00 0.00 O ATOM 419 CB VAL A 30 -3.369 14.763 -0.989 1.00 0.00 C ATOM 420 CG1 VAL A 30 -3.204 16.188 -0.480 1.00 0.00 C ATOM 421 CG2 VAL A 30 -3.918 14.756 -2.411 1.00 0.00 C ATOM 0 H VAL A 30 -3.019 12.317 -1.692 1.00 0.00 H new ATOM 0 HA VAL A 30 -1.249 14.609 -1.384 1.00 0.00 H new ATOM 0 HB VAL A 30 -4.085 14.256 -0.342 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -4.161 16.707 -0.534 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -2.861 16.167 0.554 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -2.472 16.712 -1.095 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -4.863 15.298 -2.439 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -3.204 15.237 -3.079 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -4.080 13.727 -2.733 1.00 0.00 H new ATOM 431 N ASP A 31 -1.005 12.602 0.808 1.00 0.00 N ATOM 432 CA ASP A 31 -0.596 12.234 2.163 1.00 0.00 C ATOM 433 C ASP A 31 -1.812 12.002 3.059 1.00 0.00 C ATOM 434 O ASP A 31 -1.887 12.517 4.177 1.00 0.00 O ATOM 435 CB ASP A 31 0.318 13.310 2.764 1.00 0.00 C ATOM 436 CG ASP A 31 0.994 12.853 4.043 1.00 0.00 C ATOM 437 OD1 ASP A 31 1.660 11.796 4.019 1.00 0.00 O ATOM 438 OD2 ASP A 31 0.855 13.552 5.070 1.00 0.00 O ATOM 0 H ASP A 31 -0.749 11.919 0.095 1.00 0.00 H new ATOM 0 HA ASP A 31 -0.037 11.300 2.103 1.00 0.00 H new ATOM 0 HB2 ASP A 31 1.079 13.585 2.033 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -0.267 14.207 2.967 1.00 0.00 H new ATOM 443 N LEU A 32 -2.767 11.221 2.561 1.00 0.00 N ATOM 444 CA LEU A 32 -3.978 10.920 3.318 1.00 0.00 C ATOM 445 C LEU A 32 -4.130 9.411 3.526 1.00 0.00 C ATOM 446 O LEU A 32 -5.242 8.879 3.490 1.00 0.00 O ATOM 447 CB LEU A 32 -5.208 11.481 2.598 1.00 0.00 C ATOM 448 CG LEU A 32 -5.633 12.889 3.026 1.00 0.00 C ATOM 449 CD1 LEU A 32 -4.775 13.943 2.341 1.00 0.00 C ATOM 450 CD2 LEU A 32 -7.107 13.112 2.717 1.00 0.00 C ATOM 0 H LEU A 32 -2.726 10.786 1.639 1.00 0.00 H new ATOM 0 HA LEU A 32 -3.895 11.394 4.296 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -5.008 11.490 1.526 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -6.045 10.802 2.761 1.00 0.00 H new ATOM 0 HG LEU A 32 -5.486 12.982 4.102 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -5.094 14.935 2.660 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -3.730 13.794 2.612 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -4.886 13.856 1.260 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -7.396 14.117 3.026 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -7.275 13.000 1.646 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -7.707 12.380 3.257 1.00 0.00 H new ATOM 462 N SER A 33 -3.008 8.725 3.750 1.00 0.00 N ATOM 463 CA SER A 33 -3.028 7.280 3.968 1.00 0.00 C ATOM 464 C SER A 33 -3.113 6.960 5.459 1.00 0.00 C ATOM 465 O SER A 33 -2.241 7.353 6.235 1.00 0.00 O ATOM 466 CB SER A 33 -1.785 6.620 3.356 1.00 0.00 C ATOM 467 OG SER A 33 -0.730 7.553 3.181 1.00 0.00 O ATOM 0 H SER A 33 -2.079 9.145 3.785 1.00 0.00 H new ATOM 0 HA SER A 33 -3.913 6.878 3.475 1.00 0.00 H new ATOM 0 HB2 SER A 33 -1.449 5.807 4.000 1.00 0.00 H new ATOM 0 HB3 SER A 33 -2.044 6.178 2.394 1.00 0.00 H new ATOM 0 HG SER A 33 0.093 7.076 2.944 1.00 0.00 H new ATOM 473 N PRO A 34 -4.172 6.236 5.882 1.00 0.00 N ATOM 474 CA PRO A 34 -4.370 5.863 7.289 1.00 0.00 C ATOM 475 C PRO A 34 -3.320 4.866 7.785 1.00 0.00 C ATOM 476 O PRO A 34 -2.935 4.895 8.953 1.00 0.00 O ATOM 477 CB PRO A 34 -5.768 5.222 7.310 1.00 0.00 C ATOM 478 CG PRO A 34 -6.391 5.571 5.998 1.00 0.00 C ATOM 479 CD PRO A 34 -5.256 5.726 5.031 1.00 0.00 C ATOM 0 HA PRO A 34 -4.277 6.727 7.947 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -5.702 4.141 7.437 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -6.362 5.605 8.140 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -7.078 4.790 5.672 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -6.969 6.492 6.073 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -4.991 4.778 4.563 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -5.501 6.421 4.228 1.00 0.00 H new ATOM 487 N HIS A 35 -2.864 3.987 6.890 1.00 0.00 N ATOM 488 CA HIS A 35 -1.857 2.984 7.237 1.00 0.00 C ATOM 489 C HIS A 35 -0.450 3.589 7.249 1.00 0.00 C ATOM 490 O HIS A 35 0.342 3.309 8.148 1.00 0.00 O ATOM 491 CB HIS A 35 -1.910 1.806 6.259 1.00 0.00 C ATOM 492 CG HIS A 35 -2.922 0.762 6.623 1.00 0.00 C ATOM 493 ND1 HIS A 35 -2.620 -0.581 6.719 1.00 0.00 N ATOM 494 CD2 HIS A 35 -4.241 0.869 6.913 1.00 0.00 C ATOM 495 CE1 HIS A 35 -3.708 -1.253 7.051 1.00 0.00 C ATOM 496 NE2 HIS A 35 -4.704 -0.397 7.177 1.00 0.00 N ATOM 0 H HIS A 35 -3.177 3.950 5.920 1.00 0.00 H new ATOM 0 HA HIS A 35 -2.083 2.624 8.240 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -2.134 2.184 5.262 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -0.925 1.342 6.210 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -4.821 1.780 6.933 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -3.771 -2.322 7.195 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -5.663 -0.637 7.430 1.00 0.00 H new ATOM 505 N GLU A 36 -0.152 4.419 6.242 1.00 0.00 N ATOM 506 CA GLU A 36 1.157 5.067 6.125 1.00 0.00 C ATOM 507 C GLU A 36 2.290 4.044 6.228 1.00 0.00 C ATOM 508 O GLU A 36 3.080 4.061 7.177 1.00 0.00 O ATOM 509 CB GLU A 36 1.311 6.152 7.199 1.00 0.00 C ATOM 510 CG GLU A 36 2.463 7.110 6.936 1.00 0.00 C ATOM 511 CD GLU A 36 3.047 7.698 8.208 1.00 0.00 C ATOM 512 OE1 GLU A 36 3.372 6.921 9.131 1.00 0.00 O ATOM 513 OE2 GLU A 36 3.188 8.937 8.277 1.00 0.00 O ATOM 0 H GLU A 36 -0.804 4.657 5.494 1.00 0.00 H new ATOM 0 HA GLU A 36 1.218 5.535 5.143 1.00 0.00 H new ATOM 0 HB2 GLU A 36 0.384 6.721 7.264 1.00 0.00 H new ATOM 0 HB3 GLU A 36 1.460 5.674 8.167 1.00 0.00 H new ATOM 0 HG2 GLU A 36 3.248 6.585 6.391 1.00 0.00 H new ATOM 0 HG3 GLU A 36 2.116 7.920 6.294 1.00 0.00 H new ATOM 520 N VAL A 37 2.361 3.146 5.245 1.00 0.00 N ATOM 521 CA VAL A 37 3.390 2.108 5.221 1.00 0.00 C ATOM 522 C VAL A 37 4.174 2.126 3.909 1.00 0.00 C ATOM 523 O VAL A 37 3.621 2.425 2.848 1.00 0.00 O ATOM 524 CB VAL A 37 2.780 0.703 5.419 1.00 0.00 C ATOM 525 CG1 VAL A 37 2.439 0.467 6.884 1.00 0.00 C ATOM 526 CG2 VAL A 37 1.551 0.522 4.542 1.00 0.00 C ATOM 0 H VAL A 37 1.717 3.117 4.454 1.00 0.00 H new ATOM 0 HA VAL A 37 4.068 2.325 6.047 1.00 0.00 H new ATOM 0 HB VAL A 37 3.522 -0.037 5.119 1.00 0.00 H new ATOM 0 HG11 VAL A 37 2.011 -0.528 7.002 1.00 0.00 H new ATOM 0 HG12 VAL A 37 3.344 0.546 7.486 1.00 0.00 H new ATOM 0 HG13 VAL A 37 1.717 1.214 7.215 1.00 0.00 H new ATOM 0 HG21 VAL A 37 1.137 -0.474 4.697 1.00 0.00 H new ATOM 0 HG22 VAL A 37 0.803 1.270 4.804 1.00 0.00 H new ATOM 0 HG23 VAL A 37 1.831 0.640 3.495 1.00 0.00 H new ATOM 536 N THR A 38 5.465 1.799 3.994 1.00 0.00 N ATOM 537 CA THR A 38 6.337 1.764 2.819 1.00 0.00 C ATOM 538 C THR A 38 6.286 0.391 2.151 1.00 0.00 C ATOM 539 O THR A 38 6.319 -0.637 2.829 1.00 0.00 O ATOM 540 CB THR A 38 7.780 2.101 3.215 1.00 0.00 C ATOM 541 OG1 THR A 38 7.825 3.262 4.028 1.00 0.00 O ATOM 542 CG2 THR A 38 8.692 2.340 2.027 1.00 0.00 C ATOM 0 H THR A 38 5.931 1.554 4.868 1.00 0.00 H new ATOM 0 HA THR A 38 5.982 2.510 2.108 1.00 0.00 H new ATOM 0 HB THR A 38 8.136 1.225 3.757 1.00 0.00 H new ATOM 0 HG1 THR A 38 8.755 3.456 4.269 1.00 0.00 H new ATOM 0 HG21 THR A 38 9.696 2.573 2.380 1.00 0.00 H new ATOM 0 HG22 THR A 38 8.724 1.444 1.407 1.00 0.00 H new ATOM 0 HG23 THR A 38 8.312 3.175 1.438 1.00 0.00 H new ATOM 550 N VAL A 39 6.206 0.384 0.820 1.00 0.00 N ATOM 551 CA VAL A 39 6.150 -0.864 0.061 1.00 0.00 C ATOM 552 C VAL A 39 7.519 -1.243 -0.501 1.00 0.00 C ATOM 553 O VAL A 39 8.228 -0.401 -1.056 1.00 0.00 O ATOM 554 CB VAL A 39 5.133 -0.779 -1.103 1.00 0.00 C ATOM 555 CG1 VAL A 39 3.734 -0.513 -0.569 1.00 0.00 C ATOM 556 CG2 VAL A 39 5.540 0.289 -2.113 1.00 0.00 C ATOM 0 H VAL A 39 6.179 1.227 0.247 1.00 0.00 H new ATOM 0 HA VAL A 39 5.826 -1.634 0.761 1.00 0.00 H new ATOM 0 HB VAL A 39 5.128 -1.739 -1.619 1.00 0.00 H new ATOM 0 HG11 VAL A 39 3.032 -0.456 -1.401 1.00 0.00 H new ATOM 0 HG12 VAL A 39 3.440 -1.322 0.100 1.00 0.00 H new ATOM 0 HG13 VAL A 39 3.726 0.430 -0.023 1.00 0.00 H new ATOM 0 HG21 VAL A 39 4.807 0.326 -2.919 1.00 0.00 H new ATOM 0 HG22 VAL A 39 5.584 1.259 -1.618 1.00 0.00 H new ATOM 0 HG23 VAL A 39 6.520 0.046 -2.524 1.00 0.00 H new ATOM 566 N LEU A 40 7.884 -2.516 -0.356 1.00 0.00 N ATOM 567 CA LEU A 40 9.161 -3.013 -0.850 1.00 0.00 C ATOM 568 C LEU A 40 8.951 -4.026 -1.973 1.00 0.00 C ATOM 569 O LEU A 40 8.045 -4.861 -1.908 1.00 0.00 O ATOM 570 CB LEU A 40 9.956 -3.662 0.285 1.00 0.00 C ATOM 571 CG LEU A 40 10.913 -2.725 1.026 1.00 0.00 C ATOM 572 CD1 LEU A 40 10.855 -2.975 2.526 1.00 0.00 C ATOM 573 CD2 LEU A 40 12.335 -2.897 0.509 1.00 0.00 C ATOM 0 H LEU A 40 7.308 -3.222 0.102 1.00 0.00 H new ATOM 0 HA LEU A 40 9.723 -2.165 -1.242 1.00 0.00 H new ATOM 0 HB2 LEU A 40 9.254 -4.083 1.005 1.00 0.00 H new ATOM 0 HB3 LEU A 40 10.530 -4.494 -0.124 1.00 0.00 H new ATOM 0 HG LEU A 40 10.601 -1.698 0.839 1.00 0.00 H new ATOM 0 HD11 LEU A 40 11.542 -2.299 3.034 1.00 0.00 H new ATOM 0 HD12 LEU A 40 9.841 -2.799 2.885 1.00 0.00 H new ATOM 0 HD13 LEU A 40 11.140 -4.006 2.734 1.00 0.00 H new ATOM 0 HD21 LEU A 40 13.002 -2.223 1.047 1.00 0.00 H new ATOM 0 HD22 LEU A 40 12.657 -3.927 0.665 1.00 0.00 H new ATOM 0 HD23 LEU A 40 12.366 -2.664 -0.555 1.00 0.00 H new ATOM 585 N VAL A 41 9.802 -3.956 -2.994 1.00 0.00 N ATOM 586 CA VAL A 41 9.723 -4.872 -4.126 1.00 0.00 C ATOM 587 C VAL A 41 10.790 -5.950 -3.986 1.00 0.00 C ATOM 588 O VAL A 41 11.926 -5.657 -3.608 1.00 0.00 O ATOM 589 CB VAL A 41 9.913 -4.133 -5.472 1.00 0.00 C ATOM 590 CG1 VAL A 41 9.467 -5.005 -6.636 1.00 0.00 C ATOM 591 CG2 VAL A 41 9.157 -2.809 -5.477 1.00 0.00 C ATOM 0 H VAL A 41 10.556 -3.272 -3.059 1.00 0.00 H new ATOM 0 HA VAL A 41 8.730 -5.322 -4.124 1.00 0.00 H new ATOM 0 HB VAL A 41 10.976 -3.920 -5.590 1.00 0.00 H new ATOM 0 HG11 VAL A 41 9.610 -4.464 -7.571 1.00 0.00 H new ATOM 0 HG12 VAL A 41 10.058 -5.921 -6.652 1.00 0.00 H new ATOM 0 HG13 VAL A 41 8.413 -5.256 -6.520 1.00 0.00 H new ATOM 0 HG21 VAL A 41 9.306 -2.308 -6.434 1.00 0.00 H new ATOM 0 HG22 VAL A 41 8.094 -2.997 -5.328 1.00 0.00 H new ATOM 0 HG23 VAL A 41 9.530 -2.174 -4.673 1.00 0.00 H new ATOM 601 N ASP A 42 10.425 -7.198 -4.275 1.00 0.00 N ATOM 602 CA ASP A 42 11.364 -8.300 -4.159 1.00 0.00 C ATOM 603 C ASP A 42 12.473 -8.160 -5.189 1.00 0.00 C ATOM 604 O ASP A 42 12.218 -8.138 -6.395 1.00 0.00 O ATOM 605 CB ASP A 42 10.647 -9.646 -4.327 1.00 0.00 C ATOM 606 CG ASP A 42 9.957 -9.788 -5.673 1.00 0.00 C ATOM 607 OD1 ASP A 42 8.933 -9.105 -5.894 1.00 0.00 O ATOM 608 OD2 ASP A 42 10.437 -10.587 -6.505 1.00 0.00 O ATOM 0 H ASP A 42 9.492 -7.465 -4.588 1.00 0.00 H new ATOM 0 HA ASP A 42 11.805 -8.270 -3.163 1.00 0.00 H new ATOM 0 HB2 ASP A 42 11.370 -10.453 -4.209 1.00 0.00 H new ATOM 0 HB3 ASP A 42 9.909 -9.760 -3.533 1.00 0.00 H new ATOM 613 N GLY A 43 13.702 -8.067 -4.687 1.00 0.00 N ATOM 614 CA GLY A 43 14.877 -7.925 -5.534 1.00 0.00 C ATOM 615 C GLY A 43 14.644 -7.124 -6.811 1.00 0.00 C ATOM 616 O GLY A 43 15.204 -7.453 -7.857 1.00 0.00 O ATOM 0 H GLY A 43 13.908 -8.088 -3.688 1.00 0.00 H new ATOM 0 HA2 GLY A 43 15.668 -7.445 -4.958 1.00 0.00 H new ATOM 0 HA3 GLY A 43 15.237 -8.918 -5.804 1.00 0.00 H new ATOM 620 N ARG A 44 13.814 -6.082 -6.734 1.00 0.00 N ATOM 621 CA ARG A 44 13.516 -5.257 -7.900 1.00 0.00 C ATOM 622 C ARG A 44 13.628 -3.769 -7.569 1.00 0.00 C ATOM 623 O ARG A 44 13.169 -3.328 -6.514 1.00 0.00 O ATOM 624 CB ARG A 44 12.109 -5.567 -8.423 1.00 0.00 C ATOM 625 CG ARG A 44 12.091 -6.159 -9.821 1.00 0.00 C ATOM 626 CD ARG A 44 11.198 -5.354 -10.750 1.00 0.00 C ATOM 627 NE ARG A 44 10.857 -6.094 -11.964 1.00 0.00 N ATOM 628 CZ ARG A 44 10.417 -5.526 -13.090 1.00 0.00 C ATOM 629 NH1 ARG A 44 10.275 -4.204 -13.173 1.00 0.00 N ATOM 630 NH2 ARG A 44 10.122 -6.281 -14.143 1.00 0.00 N ATOM 0 H ARG A 44 13.339 -5.792 -5.879 1.00 0.00 H new ATOM 0 HA ARG A 44 14.249 -5.493 -8.672 1.00 0.00 H new ATOM 0 HB2 ARG A 44 11.622 -6.261 -7.738 1.00 0.00 H new ATOM 0 HB3 ARG A 44 11.520 -4.650 -8.419 1.00 0.00 H new ATOM 0 HG2 ARG A 44 13.105 -6.185 -10.220 1.00 0.00 H new ATOM 0 HG3 ARG A 44 11.739 -7.190 -9.777 1.00 0.00 H new ATOM 0 HD2 ARG A 44 10.283 -5.079 -10.225 1.00 0.00 H new ATOM 0 HD3 ARG A 44 11.701 -4.426 -11.021 1.00 0.00 H new ATOM 0 HE ARG A 44 10.962 -7.109 -11.950 1.00 0.00 H new ATOM 0 HH11 ARG A 44 10.503 -3.615 -12.372 1.00 0.00 H new ATOM 0 HH12 ARG A 44 9.938 -3.781 -14.038 1.00 0.00 H new ATOM 0 HH21 ARG A 44 10.232 -7.294 -14.091 1.00 0.00 H new ATOM 0 HH22 ARG A 44 9.786 -5.848 -15.003 1.00 0.00 H new ATOM 644 N PRO A 45 14.231 -2.968 -8.474 1.00 0.00 N ATOM 645 CA PRO A 45 14.385 -1.526 -8.263 1.00 0.00 C ATOM 646 C PRO A 45 13.061 -0.770 -8.428 1.00 0.00 C ATOM 647 O PRO A 45 12.661 -0.009 -7.546 1.00 0.00 O ATOM 648 CB PRO A 45 15.390 -1.109 -9.341 1.00 0.00 C ATOM 649 CG PRO A 45 15.256 -2.130 -10.421 1.00 0.00 C ATOM 650 CD PRO A 45 14.805 -3.408 -9.762 1.00 0.00 C ATOM 0 HA PRO A 45 14.716 -1.294 -7.251 1.00 0.00 H new ATOM 0 HB2 PRO A 45 15.172 -0.109 -9.716 1.00 0.00 H new ATOM 0 HB3 PRO A 45 16.405 -1.087 -8.945 1.00 0.00 H new ATOM 0 HG2 PRO A 45 14.534 -1.807 -11.171 1.00 0.00 H new ATOM 0 HG3 PRO A 45 16.206 -2.275 -10.935 1.00 0.00 H new ATOM 0 HD2 PRO A 45 14.066 -3.930 -10.370 1.00 0.00 H new ATOM 0 HD3 PRO A 45 15.638 -4.095 -9.613 1.00 0.00 H new ATOM 658 N VAL A 46 12.383 -0.993 -9.561 1.00 0.00 N ATOM 659 CA VAL A 46 11.100 -0.344 -9.848 1.00 0.00 C ATOM 660 C VAL A 46 10.334 -1.105 -10.933 1.00 0.00 C ATOM 661 O VAL A 46 10.938 -1.637 -11.867 1.00 0.00 O ATOM 662 CB VAL A 46 11.279 1.122 -10.316 1.00 0.00 C ATOM 663 CG1 VAL A 46 11.465 2.057 -9.129 1.00 0.00 C ATOM 664 CG2 VAL A 46 12.447 1.241 -11.287 1.00 0.00 C ATOM 0 H VAL A 46 12.705 -1.622 -10.297 1.00 0.00 H new ATOM 0 HA VAL A 46 10.538 -0.351 -8.914 1.00 0.00 H new ATOM 0 HB VAL A 46 10.370 1.421 -10.838 1.00 0.00 H new ATOM 0 HG11 VAL A 46 11.588 3.079 -9.487 1.00 0.00 H new ATOM 0 HG12 VAL A 46 10.590 2.002 -8.482 1.00 0.00 H new ATOM 0 HG13 VAL A 46 12.351 1.760 -8.567 1.00 0.00 H new ATOM 0 HG21 VAL A 46 12.554 2.279 -11.602 1.00 0.00 H new ATOM 0 HG22 VAL A 46 13.364 0.915 -10.795 1.00 0.00 H new ATOM 0 HG23 VAL A 46 12.260 0.614 -12.159 1.00 0.00 H new ATOM 674 N PRO A 47 8.990 -1.162 -10.833 1.00 0.00 N ATOM 675 CA PRO A 47 8.149 -1.854 -11.811 1.00 0.00 C ATOM 676 C PRO A 47 7.788 -0.970 -13.011 1.00 0.00 C ATOM 677 O PRO A 47 6.637 -0.952 -13.454 1.00 0.00 O ATOM 678 CB PRO A 47 6.905 -2.193 -10.992 1.00 0.00 C ATOM 679 CG PRO A 47 6.783 -1.070 -10.014 1.00 0.00 C ATOM 680 CD PRO A 47 8.181 -0.555 -9.757 1.00 0.00 C ATOM 0 HA PRO A 47 8.646 -2.718 -12.252 1.00 0.00 H new ATOM 0 HB2 PRO A 47 6.021 -2.266 -11.625 1.00 0.00 H new ATOM 0 HB3 PRO A 47 7.013 -3.151 -10.484 1.00 0.00 H new ATOM 0 HG2 PRO A 47 6.148 -0.279 -10.412 1.00 0.00 H new ATOM 0 HG3 PRO A 47 6.322 -1.413 -9.088 1.00 0.00 H new ATOM 0 HD2 PRO A 47 8.218 0.534 -9.796 1.00 0.00 H new ATOM 0 HD3 PRO A 47 8.541 -0.852 -8.772 1.00 0.00 H new ATOM 688 N GLU A 48 8.773 -0.234 -13.529 1.00 0.00 N ATOM 689 CA GLU A 48 8.557 0.651 -14.674 1.00 0.00 C ATOM 690 C GLU A 48 8.275 -0.149 -15.949 1.00 0.00 C ATOM 691 O GLU A 48 7.476 0.272 -16.786 1.00 0.00 O ATOM 692 CB GLU A 48 9.774 1.558 -14.876 1.00 0.00 C ATOM 693 CG GLU A 48 9.532 2.698 -15.853 1.00 0.00 C ATOM 694 CD GLU A 48 10.819 3.294 -16.388 1.00 0.00 C ATOM 695 OE1 GLU A 48 11.524 2.601 -17.153 1.00 0.00 O ATOM 696 OE2 GLU A 48 11.121 4.456 -16.046 1.00 0.00 O ATOM 0 H GLU A 48 9.729 -0.234 -13.173 1.00 0.00 H new ATOM 0 HA GLU A 48 7.683 1.268 -14.464 1.00 0.00 H new ATOM 0 HB2 GLU A 48 10.070 1.974 -13.913 1.00 0.00 H new ATOM 0 HB3 GLU A 48 10.609 0.956 -15.234 1.00 0.00 H new ATOM 0 HG2 GLU A 48 8.931 2.335 -16.687 1.00 0.00 H new ATOM 0 HG3 GLU A 48 8.953 3.478 -15.358 1.00 0.00 H new ATOM 703 N ASP A 49 8.932 -1.303 -16.086 1.00 0.00 N ATOM 704 CA ASP A 49 8.743 -2.164 -17.256 1.00 0.00 C ATOM 705 C ASP A 49 7.548 -3.105 -17.075 1.00 0.00 C ATOM 706 O ASP A 49 7.047 -3.675 -18.045 1.00 0.00 O ATOM 707 CB ASP A 49 10.013 -2.978 -17.528 1.00 0.00 C ATOM 708 CG ASP A 49 10.996 -2.244 -18.423 1.00 0.00 C ATOM 709 OD1 ASP A 49 10.579 -1.766 -19.500 1.00 0.00 O ATOM 710 OD2 ASP A 49 12.183 -2.151 -18.048 1.00 0.00 O ATOM 0 H ASP A 49 9.598 -1.662 -15.403 1.00 0.00 H new ATOM 0 HA ASP A 49 8.538 -1.519 -18.111 1.00 0.00 H new ATOM 0 HB2 ASP A 49 10.497 -3.216 -16.581 1.00 0.00 H new ATOM 0 HB3 ASP A 49 9.740 -3.925 -17.994 1.00 0.00 H new ATOM 715 N GLN A 50 7.096 -3.268 -15.828 1.00 0.00 N ATOM 716 CA GLN A 50 5.965 -4.141 -15.522 1.00 0.00 C ATOM 717 C GLN A 50 4.677 -3.633 -16.174 1.00 0.00 C ATOM 718 O GLN A 50 4.485 -2.425 -16.333 1.00 0.00 O ATOM 719 CB GLN A 50 5.777 -4.246 -14.007 1.00 0.00 C ATOM 720 CG GLN A 50 5.205 -5.578 -13.557 1.00 0.00 C ATOM 721 CD GLN A 50 6.149 -6.736 -13.823 1.00 0.00 C ATOM 722 OE1 GLN A 50 7.036 -7.026 -13.020 1.00 0.00 O ATOM 723 NE2 GLN A 50 5.970 -7.400 -14.961 1.00 0.00 N ATOM 0 H GLN A 50 7.499 -2.804 -15.014 1.00 0.00 H new ATOM 0 HA GLN A 50 6.183 -5.128 -15.929 1.00 0.00 H new ATOM 0 HB2 GLN A 50 6.739 -4.089 -13.518 1.00 0.00 H new ATOM 0 HB3 GLN A 50 5.116 -3.445 -13.675 1.00 0.00 H new ATOM 0 HG2 GLN A 50 4.982 -5.533 -12.491 1.00 0.00 H new ATOM 0 HG3 GLN A 50 4.261 -5.757 -14.072 1.00 0.00 H new ATOM 0 HE21 GLN A 50 5.222 -7.127 -15.599 1.00 0.00 H new ATOM 0 HE22 GLN A 50 6.580 -8.183 -15.196 1.00 0.00 H new ATOM 732 N SER A 51 3.801 -4.566 -16.549 1.00 0.00 N ATOM 733 CA SER A 51 2.532 -4.222 -17.186 1.00 0.00 C ATOM 734 C SER A 51 1.346 -4.759 -16.380 1.00 0.00 C ATOM 735 O SER A 51 0.682 -5.713 -16.792 1.00 0.00 O ATOM 736 CB SER A 51 2.494 -4.766 -18.618 1.00 0.00 C ATOM 737 OG SER A 51 1.766 -3.900 -19.473 1.00 0.00 O ATOM 0 H SER A 51 3.949 -5.567 -16.422 1.00 0.00 H new ATOM 0 HA SER A 51 2.452 -3.135 -17.218 1.00 0.00 H new ATOM 0 HB2 SER A 51 3.511 -4.883 -18.993 1.00 0.00 H new ATOM 0 HB3 SER A 51 2.037 -5.756 -18.623 1.00 0.00 H new ATOM 0 HG SER A 51 1.758 -4.268 -20.381 1.00 0.00 H new ATOM 743 N VAL A 52 1.086 -4.138 -15.230 1.00 0.00 N ATOM 744 CA VAL A 52 -0.020 -4.546 -14.361 1.00 0.00 C ATOM 745 C VAL A 52 -0.613 -3.347 -13.621 1.00 0.00 C ATOM 746 O VAL A 52 -0.095 -2.232 -13.713 1.00 0.00 O ATOM 747 CB VAL A 52 0.425 -5.601 -13.322 1.00 0.00 C ATOM 748 CG1 VAL A 52 0.756 -6.927 -13.992 1.00 0.00 C ATOM 749 CG2 VAL A 52 1.611 -5.093 -12.514 1.00 0.00 C ATOM 0 H VAL A 52 1.627 -3.349 -14.877 1.00 0.00 H new ATOM 0 HA VAL A 52 -0.777 -4.986 -15.011 1.00 0.00 H new ATOM 0 HB VAL A 52 -0.407 -5.771 -12.639 1.00 0.00 H new ATOM 0 HG11 VAL A 52 1.066 -7.649 -13.236 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -0.125 -7.302 -14.512 1.00 0.00 H new ATOM 0 HG13 VAL A 52 1.565 -6.781 -14.708 1.00 0.00 H new ATOM 0 HG21 VAL A 52 1.908 -5.850 -11.789 1.00 0.00 H new ATOM 0 HG22 VAL A 52 2.445 -4.885 -13.184 1.00 0.00 H new ATOM 0 HG23 VAL A 52 1.330 -4.180 -11.990 1.00 0.00 H new ATOM 759 N GLU A 53 -1.690 -3.591 -12.873 1.00 0.00 N ATOM 760 CA GLU A 53 -2.344 -2.536 -12.100 1.00 0.00 C ATOM 761 C GLU A 53 -1.969 -2.629 -10.618 1.00 0.00 C ATOM 762 O GLU A 53 -1.828 -1.608 -9.946 1.00 0.00 O ATOM 763 CB GLU A 53 -3.872 -2.592 -12.269 1.00 0.00 C ATOM 764 CG GLU A 53 -4.502 -3.937 -11.918 1.00 0.00 C ATOM 765 CD GLU A 53 -4.463 -4.930 -13.067 1.00 0.00 C ATOM 766 OE1 GLU A 53 -4.959 -4.594 -14.164 1.00 0.00 O ATOM 767 OE2 GLU A 53 -3.936 -6.045 -12.868 1.00 0.00 O ATOM 0 H GLU A 53 -2.127 -4.509 -12.787 1.00 0.00 H new ATOM 0 HA GLU A 53 -1.992 -1.579 -12.485 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -4.322 -1.821 -11.644 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -4.119 -2.349 -13.302 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -3.982 -4.362 -11.060 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -5.538 -3.779 -11.617 1.00 0.00 H new ATOM 774 N VAL A 54 -1.799 -3.854 -10.115 1.00 0.00 N ATOM 775 CA VAL A 54 -1.434 -4.066 -8.714 1.00 0.00 C ATOM 776 C VAL A 54 -0.256 -5.034 -8.587 1.00 0.00 C ATOM 777 O VAL A 54 0.046 -5.785 -9.515 1.00 0.00 O ATOM 778 CB VAL A 54 -2.623 -4.608 -7.892 1.00 0.00 C ATOM 779 CG1 VAL A 54 -3.810 -3.655 -7.963 1.00 0.00 C ATOM 780 CG2 VAL A 54 -3.024 -6.001 -8.361 1.00 0.00 C ATOM 0 H VAL A 54 -1.908 -4.712 -10.656 1.00 0.00 H new ATOM 0 HA VAL A 54 -1.144 -3.093 -8.317 1.00 0.00 H new ATOM 0 HB VAL A 54 -2.304 -4.681 -6.852 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -4.636 -4.058 -7.376 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -3.521 -2.683 -7.563 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -4.124 -3.541 -9.001 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -3.864 -6.358 -7.765 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -3.315 -5.962 -9.411 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -2.180 -6.681 -8.244 1.00 0.00 H new ATOM 790 N ASP A 55 0.396 -5.013 -7.422 1.00 0.00 N ATOM 791 CA ASP A 55 1.537 -5.888 -7.152 1.00 0.00 C ATOM 792 C ASP A 55 1.611 -6.235 -5.666 1.00 0.00 C ATOM 793 O ASP A 55 1.102 -5.492 -4.825 1.00 0.00 O ATOM 794 CB ASP A 55 2.838 -5.213 -7.596 1.00 0.00 C ATOM 795 CG ASP A 55 3.747 -6.151 -8.368 1.00 0.00 C ATOM 796 OD1 ASP A 55 4.152 -7.190 -7.800 1.00 0.00 O ATOM 797 OD2 ASP A 55 4.057 -5.848 -9.539 1.00 0.00 O ATOM 0 H ASP A 55 0.151 -4.396 -6.648 1.00 0.00 H new ATOM 0 HA ASP A 55 1.403 -6.810 -7.718 1.00 0.00 H new ATOM 0 HB2 ASP A 55 2.601 -4.349 -8.217 1.00 0.00 H new ATOM 0 HB3 ASP A 55 3.367 -4.840 -6.719 1.00 0.00 H new ATOM 802 N ARG A 56 2.260 -7.355 -5.344 1.00 0.00 N ATOM 803 CA ARG A 56 2.401 -7.780 -3.953 1.00 0.00 C ATOM 804 C ARG A 56 3.738 -7.299 -3.391 1.00 0.00 C ATOM 805 O ARG A 56 4.796 -7.575 -3.957 1.00 0.00 O ATOM 806 CB ARG A 56 2.303 -9.305 -3.840 1.00 0.00 C ATOM 807 CG ARG A 56 2.386 -9.823 -2.410 1.00 0.00 C ATOM 808 CD ARG A 56 2.173 -11.328 -2.347 1.00 0.00 C ATOM 809 NE ARG A 56 0.761 -11.693 -2.483 1.00 0.00 N ATOM 810 CZ ARG A 56 0.333 -12.909 -2.835 1.00 0.00 C ATOM 811 NH1 ARG A 56 1.201 -13.887 -3.081 1.00 0.00 N ATOM 812 NH2 ARG A 56 -0.970 -13.150 -2.938 1.00 0.00 N ATOM 0 H ARG A 56 2.693 -7.980 -6.024 1.00 0.00 H new ATOM 0 HA ARG A 56 1.590 -7.338 -3.374 1.00 0.00 H new ATOM 0 HB2 ARG A 56 1.362 -9.633 -4.281 1.00 0.00 H new ATOM 0 HB3 ARG A 56 3.104 -9.755 -4.427 1.00 0.00 H new ATOM 0 HG2 ARG A 56 3.360 -9.575 -1.988 1.00 0.00 H new ATOM 0 HG3 ARG A 56 1.636 -9.323 -1.797 1.00 0.00 H new ATOM 0 HD2 ARG A 56 2.748 -11.808 -3.138 1.00 0.00 H new ATOM 0 HD3 ARG A 56 2.555 -11.708 -1.400 1.00 0.00 H new ATOM 0 HE ARG A 56 0.061 -10.975 -2.298 1.00 0.00 H new ATOM 0 HH11 ARG A 56 2.203 -13.712 -3.001 1.00 0.00 H new ATOM 0 HH12 ARG A 56 0.865 -14.812 -3.349 1.00 0.00 H new ATOM 0 HH21 ARG A 56 -1.643 -12.407 -2.748 1.00 0.00 H new ATOM 0 HH22 ARG A 56 -1.297 -14.078 -3.207 1.00 0.00 H new ATOM 826 N VAL A 57 3.674 -6.569 -2.281 1.00 0.00 N ATOM 827 CA VAL A 57 4.872 -6.029 -1.637 1.00 0.00 C ATOM 828 C VAL A 57 4.830 -6.245 -0.122 1.00 0.00 C ATOM 829 O VAL A 57 3.787 -6.589 0.434 1.00 0.00 O ATOM 830 CB VAL A 57 5.026 -4.520 -1.924 1.00 0.00 C ATOM 831 CG1 VAL A 57 5.379 -4.282 -3.386 1.00 0.00 C ATOM 832 CG2 VAL A 57 3.755 -3.769 -1.547 1.00 0.00 C ATOM 0 H VAL A 57 2.802 -6.336 -1.806 1.00 0.00 H new ATOM 0 HA VAL A 57 5.726 -6.564 -2.053 1.00 0.00 H new ATOM 0 HB VAL A 57 5.843 -4.138 -1.311 1.00 0.00 H new ATOM 0 HG11 VAL A 57 5.483 -3.212 -3.566 1.00 0.00 H new ATOM 0 HG12 VAL A 57 6.319 -4.782 -3.619 1.00 0.00 H new ATOM 0 HG13 VAL A 57 4.588 -4.682 -4.021 1.00 0.00 H new ATOM 0 HG21 VAL A 57 3.884 -2.707 -1.757 1.00 0.00 H new ATOM 0 HG22 VAL A 57 2.918 -4.155 -2.129 1.00 0.00 H new ATOM 0 HG23 VAL A 57 3.552 -3.907 -0.485 1.00 0.00 H new ATOM 842 N LYS A 58 5.967 -6.034 0.539 1.00 0.00 N ATOM 843 CA LYS A 58 6.051 -6.196 1.991 1.00 0.00 C ATOM 844 C LYS A 58 6.217 -4.841 2.673 1.00 0.00 C ATOM 845 O LYS A 58 7.068 -4.039 2.283 1.00 0.00 O ATOM 846 CB LYS A 58 7.210 -7.126 2.374 1.00 0.00 C ATOM 847 CG LYS A 58 8.463 -6.935 1.531 1.00 0.00 C ATOM 848 CD LYS A 58 9.558 -7.918 1.918 1.00 0.00 C ATOM 849 CE LYS A 58 9.277 -9.308 1.364 1.00 0.00 C ATOM 850 NZ LYS A 58 10.340 -9.769 0.425 1.00 0.00 N ATOM 0 H LYS A 58 6.841 -5.751 0.095 1.00 0.00 H new ATOM 0 HA LYS A 58 5.120 -6.649 2.332 1.00 0.00 H new ATOM 0 HB2 LYS A 58 7.462 -6.963 3.422 1.00 0.00 H new ATOM 0 HB3 LYS A 58 6.878 -8.160 2.283 1.00 0.00 H new ATOM 0 HG2 LYS A 58 8.215 -7.063 0.477 1.00 0.00 H new ATOM 0 HG3 LYS A 58 8.830 -5.916 1.651 1.00 0.00 H new ATOM 0 HD2 LYS A 58 10.518 -7.562 1.543 1.00 0.00 H new ATOM 0 HD3 LYS A 58 9.638 -7.967 3.004 1.00 0.00 H new ATOM 0 HE2 LYS A 58 9.193 -10.015 2.189 1.00 0.00 H new ATOM 0 HE3 LYS A 58 8.317 -9.304 0.848 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 10.105 -10.719 0.074 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 10.404 -9.110 -0.377 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 11.253 -9.799 0.922 1.00 0.00 H new ATOM 864 N VAL A 59 5.396 -4.591 3.695 1.00 0.00 N ATOM 865 CA VAL A 59 5.451 -3.330 4.432 1.00 0.00 C ATOM 866 C VAL A 59 6.148 -3.506 5.777 1.00 0.00 C ATOM 867 O VAL A 59 5.976 -4.523 6.452 1.00 0.00 O ATOM 868 CB VAL A 59 4.045 -2.729 4.662 1.00 0.00 C ATOM 869 CG1 VAL A 59 3.446 -2.245 3.350 1.00 0.00 C ATOM 870 CG2 VAL A 59 3.120 -3.730 5.343 1.00 0.00 C ATOM 0 H VAL A 59 4.687 -5.244 4.029 1.00 0.00 H new ATOM 0 HA VAL A 59 6.025 -2.639 3.815 1.00 0.00 H new ATOM 0 HB VAL A 59 4.153 -1.872 5.327 1.00 0.00 H new ATOM 0 HG11 VAL A 59 2.457 -1.826 3.534 1.00 0.00 H new ATOM 0 HG12 VAL A 59 4.090 -1.479 2.917 1.00 0.00 H new ATOM 0 HG13 VAL A 59 3.362 -3.083 2.658 1.00 0.00 H new ATOM 0 HG21 VAL A 59 2.140 -3.277 5.491 1.00 0.00 H new ATOM 0 HG22 VAL A 59 3.020 -4.617 4.717 1.00 0.00 H new ATOM 0 HG23 VAL A 59 3.538 -4.013 6.309 1.00 0.00 H new ATOM 880 N LEU A 60 6.936 -2.504 6.159 1.00 0.00 N ATOM 881 CA LEU A 60 7.668 -2.535 7.421 1.00 0.00 C ATOM 882 C LEU A 60 7.243 -1.382 8.327 1.00 0.00 C ATOM 883 O LEU A 60 7.260 -0.220 7.913 1.00 0.00 O ATOM 884 CB LEU A 60 9.174 -2.459 7.155 1.00 0.00 C ATOM 885 CG LEU A 60 9.887 -3.809 7.050 1.00 0.00 C ATOM 886 CD1 LEU A 60 9.308 -4.637 5.913 1.00 0.00 C ATOM 887 CD2 LEU A 60 11.382 -3.603 6.854 1.00 0.00 C ATOM 0 H LEU A 60 7.084 -1.657 5.609 1.00 0.00 H new ATOM 0 HA LEU A 60 7.437 -3.473 7.926 1.00 0.00 H new ATOM 0 HB2 LEU A 60 9.336 -1.908 6.228 1.00 0.00 H new ATOM 0 HB3 LEU A 60 9.639 -1.882 7.954 1.00 0.00 H new ATOM 0 HG LEU A 60 9.730 -4.354 7.981 1.00 0.00 H new ATOM 0 HD11 LEU A 60 9.830 -5.592 5.856 1.00 0.00 H new ATOM 0 HD12 LEU A 60 8.248 -4.813 6.094 1.00 0.00 H new ATOM 0 HD13 LEU A 60 9.431 -4.100 4.972 1.00 0.00 H new ATOM 0 HD21 LEU A 60 11.876 -4.572 6.781 1.00 0.00 H new ATOM 0 HD22 LEU A 60 11.554 -3.038 5.938 1.00 0.00 H new ATOM 0 HD23 LEU A 60 11.788 -3.052 7.702 1.00 0.00 H new ATOM 899 N ARG A 61 6.871 -1.704 9.564 1.00 0.00 N ATOM 900 CA ARG A 61 6.452 -0.687 10.529 1.00 0.00 C ATOM 901 C ARG A 61 7.629 0.207 10.931 1.00 0.00 C ATOM 902 O ARG A 61 7.466 1.417 11.108 1.00 0.00 O ATOM 903 CB ARG A 61 5.844 -1.345 11.772 1.00 0.00 C ATOM 904 CG ARG A 61 4.563 -0.676 12.245 1.00 0.00 C ATOM 905 CD ARG A 61 4.222 -1.057 13.679 1.00 0.00 C ATOM 906 NE ARG A 61 4.463 0.045 14.611 1.00 0.00 N ATOM 907 CZ ARG A 61 3.638 1.086 14.773 1.00 0.00 C ATOM 908 NH1 ARG A 61 2.516 1.180 14.060 1.00 0.00 N ATOM 909 NH2 ARG A 61 3.938 2.038 15.652 1.00 0.00 N ATOM 0 H ARG A 61 6.851 -2.659 9.922 1.00 0.00 H new ATOM 0 HA ARG A 61 5.695 -0.065 10.052 1.00 0.00 H new ATOM 0 HB2 ARG A 61 5.639 -2.393 11.555 1.00 0.00 H new ATOM 0 HB3 ARG A 61 6.576 -1.324 12.580 1.00 0.00 H new ATOM 0 HG2 ARG A 61 4.670 0.406 12.172 1.00 0.00 H new ATOM 0 HG3 ARG A 61 3.741 -0.960 11.588 1.00 0.00 H new ATOM 0 HD2 ARG A 61 3.176 -1.357 13.735 1.00 0.00 H new ATOM 0 HD3 ARG A 61 4.818 -1.920 13.976 1.00 0.00 H new ATOM 0 HE ARG A 61 5.314 0.018 15.173 1.00 0.00 H new ATOM 0 HH11 ARG A 61 2.279 0.454 13.383 1.00 0.00 H new ATOM 0 HH12 ARG A 61 1.894 1.978 14.191 1.00 0.00 H new ATOM 0 HH21 ARG A 61 4.795 1.974 16.201 1.00 0.00 H new ATOM 0 HH22 ARG A 61 3.311 2.833 15.777 1.00 0.00 H new ATOM 923 N LEU A 62 8.815 -0.397 11.075 1.00 0.00 N ATOM 924 CA LEU A 62 10.018 0.344 11.457 1.00 0.00 C ATOM 925 C LEU A 62 11.251 -0.188 10.722 1.00 0.00 C ATOM 926 O LEU A 62 11.524 -1.390 10.743 1.00 0.00 O ATOM 927 CB LEU A 62 10.238 0.256 12.970 1.00 0.00 C ATOM 928 CG LEU A 62 9.331 1.161 13.810 1.00 0.00 C ATOM 929 CD1 LEU A 62 9.068 0.540 15.173 1.00 0.00 C ATOM 930 CD2 LEU A 62 9.949 2.546 13.958 1.00 0.00 C ATOM 0 H LEU A 62 8.965 -1.396 10.932 1.00 0.00 H new ATOM 0 HA LEU A 62 9.873 1.387 11.175 1.00 0.00 H new ATOM 0 HB2 LEU A 62 10.087 -0.777 13.284 1.00 0.00 H new ATOM 0 HB3 LEU A 62 11.277 0.507 13.186 1.00 0.00 H new ATOM 0 HG LEU A 62 8.376 1.265 13.295 1.00 0.00 H new ATOM 0 HD11 LEU A 62 8.422 1.198 15.754 1.00 0.00 H new ATOM 0 HD12 LEU A 62 8.580 -0.426 15.045 1.00 0.00 H new ATOM 0 HD13 LEU A 62 10.013 0.402 15.699 1.00 0.00 H new ATOM 0 HD21 LEU A 62 9.291 3.176 14.557 1.00 0.00 H new ATOM 0 HD22 LEU A 62 10.918 2.461 14.450 1.00 0.00 H new ATOM 0 HD23 LEU A 62 10.080 2.993 12.973 1.00 0.00 H new ATOM 942 N ILE A 63 11.998 0.716 10.076 1.00 0.00 N ATOM 943 CA ILE A 63 13.202 0.335 9.339 1.00 0.00 C ATOM 944 C ILE A 63 14.318 1.369 9.517 1.00 0.00 C ATOM 945 O ILE A 63 14.057 2.572 9.580 1.00 0.00 O ATOM 946 CB ILE A 63 12.906 0.141 7.830 1.00 0.00 C ATOM 947 CG1 ILE A 63 14.151 -0.360 7.094 1.00 0.00 C ATOM 948 CG2 ILE A 63 12.395 1.432 7.197 1.00 0.00 C ATOM 949 CD1 ILE A 63 13.840 -1.089 5.804 1.00 0.00 C ATOM 0 H ILE A 63 11.788 1.714 10.051 1.00 0.00 H new ATOM 0 HA ILE A 63 13.537 -0.616 9.753 1.00 0.00 H new ATOM 0 HB ILE A 63 12.123 -0.612 7.739 1.00 0.00 H new ATOM 0 HG12 ILE A 63 14.799 0.488 6.875 1.00 0.00 H new ATOM 0 HG13 ILE A 63 14.709 -1.026 7.752 1.00 0.00 H new ATOM 0 HG21 ILE A 63 12.196 1.264 6.138 1.00 0.00 H new ATOM 0 HG22 ILE A 63 11.476 1.742 7.694 1.00 0.00 H new ATOM 0 HG23 ILE A 63 13.147 2.213 7.306 1.00 0.00 H new ATOM 0 HD11 ILE A 63 14.769 -1.415 5.337 1.00 0.00 H new ATOM 0 HD12 ILE A 63 13.217 -1.958 6.018 1.00 0.00 H new ATOM 0 HD13 ILE A 63 13.309 -0.420 5.127 1.00 0.00 H new ATOM 961 N LYS A 64 15.560 0.879 9.600 1.00 0.00 N ATOM 962 CA LYS A 64 16.741 1.731 9.771 1.00 0.00 C ATOM 963 C LYS A 64 16.732 2.429 11.130 1.00 0.00 C ATOM 964 O LYS A 64 15.930 3.332 11.374 1.00 0.00 O ATOM 965 CB LYS A 64 16.836 2.771 8.649 1.00 0.00 C ATOM 966 CG LYS A 64 17.518 2.247 7.397 1.00 0.00 C ATOM 967 CD LYS A 64 18.318 3.333 6.695 1.00 0.00 C ATOM 968 CE LYS A 64 19.043 2.786 5.475 1.00 0.00 C ATOM 969 NZ LYS A 64 19.347 3.852 4.481 1.00 0.00 N ATOM 0 H LYS A 64 15.774 -0.117 9.551 1.00 0.00 H new ATOM 0 HA LYS A 64 17.616 1.083 9.723 1.00 0.00 H new ATOM 0 HB2 LYS A 64 15.832 3.110 8.392 1.00 0.00 H new ATOM 0 HB3 LYS A 64 17.382 3.640 9.015 1.00 0.00 H new ATOM 0 HG2 LYS A 64 18.179 1.422 7.661 1.00 0.00 H new ATOM 0 HG3 LYS A 64 16.768 1.849 6.714 1.00 0.00 H new ATOM 0 HD2 LYS A 64 17.651 4.140 6.392 1.00 0.00 H new ATOM 0 HD3 LYS A 64 19.042 3.760 7.389 1.00 0.00 H new ATOM 0 HE2 LYS A 64 19.971 2.308 5.789 1.00 0.00 H new ATOM 0 HE3 LYS A 64 18.431 2.016 5.005 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 19.841 3.436 3.666 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 18.460 4.291 4.161 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 19.952 4.574 4.921 1.00 0.00 H new ATOM 983 N GLY A 65 17.637 2.001 12.013 1.00 0.00 N ATOM 984 CA GLY A 65 17.727 2.590 13.341 1.00 0.00 C ATOM 985 C GLY A 65 17.704 1.549 14.448 1.00 0.00 C ATOM 986 O GLY A 65 16.843 1.592 15.328 1.00 0.00 O ATOM 0 H GLY A 65 18.309 1.256 11.831 1.00 0.00 H new ATOM 0 HA2 GLY A 65 18.646 3.172 13.414 1.00 0.00 H new ATOM 0 HA3 GLY A 65 16.898 3.284 13.483 1.00 0.00 H new ATOM 990 N GLY A 66 18.652 0.613 14.404 1.00 0.00 N ATOM 991 CA GLY A 66 18.719 -0.430 15.415 1.00 0.00 C ATOM 992 C GLY A 66 19.869 -1.397 15.185 1.00 0.00 C ATOM 993 O GLY A 66 19.781 -2.544 15.666 1.00 0.00 O ATOM 0 H GLY A 66 19.374 0.559 13.686 1.00 0.00 H new ATOM 0 HA2 GLY A 66 18.827 0.029 16.398 1.00 0.00 H new ATOM 0 HA3 GLY A 66 17.780 -0.984 15.423 1.00 0.00 H new TER 997 GLY A 66