USER MOD reduce.3.24.130724 H: found=0, std=0, add=498, rem=0, adj=10 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 Single : A 1 MET CE :methyl -116:sc= -0.126 (180deg=-0.218) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= -0.201 X(o=-0.2,f=-0.62) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 121:sc= 0.0629 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot -105:sc= -0.454! USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot -160:sc= -0.686 USER MOD Single : A 35 HIS : no HE2:sc= 0 K(o=0,f=-0.59) 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 170:sc= 0.152 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 -8.480 -1.759 -4.590 1.00 0.00 N ATOM 2 CA MET A 1 -7.889 -0.449 -4.199 1.00 0.00 C ATOM 3 C MET A 1 -6.587 -0.644 -3.424 1.00 0.00 C ATOM 4 O MET A 1 -5.524 -0.204 -3.861 1.00 0.00 O ATOM 5 CB MET A 1 -8.909 0.325 -3.353 1.00 0.00 C ATOM 6 CG MET A 1 -9.795 1.256 -4.169 1.00 0.00 C ATOM 7 SD MET A 1 -11.468 1.384 -3.510 1.00 0.00 S ATOM 8 CE MET A 1 -11.855 3.095 -3.877 1.00 0.00 C ATOM 0 H1 MET A 1 -9.363 -1.598 -5.115 1.00 0.00 H new ATOM 0 H2 MET A 1 -7.809 -2.277 -5.192 1.00 0.00 H new ATOM 0 H3 MET A 1 -8.681 -2.318 -3.736 1.00 0.00 H new ATOM 0 HA MET A 1 -7.653 0.119 -5.099 1.00 0.00 H new ATOM 0 HB2 MET A 1 -9.539 -0.386 -2.818 1.00 0.00 H new ATOM 0 HB3 MET A 1 -8.377 0.909 -2.602 1.00 0.00 H new ATOM 0 HG2 MET A 1 -9.344 2.248 -4.197 1.00 0.00 H new ATOM 0 HG3 MET A 1 -9.841 0.898 -5.197 1.00 0.00 H new ATOM 0 HE1 MET A 1 -11.998 3.643 -2.946 1.00 0.00 H new ATOM 0 HE2 MET A 1 -11.034 3.541 -4.439 1.00 0.00 H new ATOM 0 HE3 MET A 1 -12.768 3.142 -4.470 1.00 0.00 H new ATOM 20 N ASN A 2 -6.676 -1.314 -2.276 1.00 0.00 N ATOM 21 CA ASN A 2 -5.507 -1.582 -1.445 1.00 0.00 C ATOM 22 C ASN A 2 -4.870 -2.916 -1.833 1.00 0.00 C ATOM 23 O ASN A 2 -5.563 -3.841 -2.264 1.00 0.00 O ATOM 24 CB ASN A 2 -5.899 -1.604 0.038 1.00 0.00 C ATOM 25 CG ASN A 2 -6.739 -0.403 0.442 1.00 0.00 C ATOM 26 OD1 ASN A 2 -7.924 -0.325 0.121 1.00 0.00 O ATOM 27 ND2 ASN A 2 -6.128 0.541 1.149 1.00 0.00 N ATOM 0 H ASN A 2 -7.550 -1.682 -1.900 1.00 0.00 H new ATOM 0 HA ASN A 2 -4.782 -0.785 -1.607 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -6.454 -2.518 0.249 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -4.996 -1.632 0.648 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -6.643 1.369 1.446 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -5.143 0.437 1.394 1.00 0.00 H new ATOM 34 N VAL A 3 -3.553 -3.010 -1.674 1.00 0.00 N ATOM 35 CA VAL A 3 -2.822 -4.232 -2.002 1.00 0.00 C ATOM 36 C VAL A 3 -2.478 -5.014 -0.739 1.00 0.00 C ATOM 37 O VAL A 3 -2.111 -4.428 0.284 1.00 0.00 O ATOM 38 CB VAL A 3 -1.523 -3.942 -2.792 1.00 0.00 C ATOM 39 CG1 VAL A 3 -1.841 -3.310 -4.139 1.00 0.00 C ATOM 40 CG2 VAL A 3 -0.576 -3.059 -1.987 1.00 0.00 C ATOM 0 H VAL A 3 -2.968 -2.253 -1.319 1.00 0.00 H new ATOM 0 HA VAL A 3 -3.480 -4.828 -2.634 1.00 0.00 H new ATOM 0 HB VAL A 3 -1.020 -4.892 -2.972 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -0.914 -3.115 -4.677 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -2.463 -3.989 -4.722 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -2.375 -2.372 -3.984 1.00 0.00 H new ATOM 0 HG21 VAL A 3 0.328 -2.872 -2.567 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -1.065 -2.111 -1.762 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -0.313 -3.562 -1.056 1.00 0.00 H new ATOM 50 N THR A 4 -2.599 -6.340 -0.813 1.00 0.00 N ATOM 51 CA THR A 4 -2.299 -7.193 0.330 1.00 0.00 C ATOM 52 C THR A 4 -0.787 -7.295 0.527 1.00 0.00 C ATOM 53 O THR A 4 -0.077 -7.852 -0.314 1.00 0.00 O ATOM 54 CB THR A 4 -2.904 -8.589 0.135 1.00 0.00 C ATOM 55 OG1 THR A 4 -4.183 -8.506 -0.474 1.00 0.00 O ATOM 56 CG2 THR A 4 -3.064 -9.361 1.430 1.00 0.00 C ATOM 0 H THR A 4 -2.901 -6.841 -1.648 1.00 0.00 H new ATOM 0 HA THR A 4 -2.742 -6.747 1.221 1.00 0.00 H new ATOM 0 HB THR A 4 -2.197 -9.119 -0.503 1.00 0.00 H new ATOM 0 HG1 THR A 4 -4.549 -9.408 -0.590 1.00 0.00 H new ATOM 0 HG21 THR A 4 -3.497 -10.339 1.220 1.00 0.00 H new ATOM 0 HG22 THR A 4 -2.089 -9.489 1.900 1.00 0.00 H new ATOM 0 HG23 THR A 4 -3.721 -8.810 2.103 1.00 0.00 H new ATOM 64 N VAL A 5 -0.308 -6.740 1.638 1.00 0.00 N ATOM 65 CA VAL A 5 1.116 -6.749 1.951 1.00 0.00 C ATOM 66 C VAL A 5 1.394 -7.520 3.239 1.00 0.00 C ATOM 67 O VAL A 5 0.686 -7.357 4.237 1.00 0.00 O ATOM 68 CB VAL A 5 1.665 -5.314 2.095 1.00 0.00 C ATOM 69 CG1 VAL A 5 1.520 -4.559 0.784 1.00 0.00 C ATOM 70 CG2 VAL A 5 0.959 -4.570 3.223 1.00 0.00 C ATOM 0 H VAL A 5 -0.889 -6.277 2.338 1.00 0.00 H new ATOM 0 HA VAL A 5 1.620 -7.244 1.121 1.00 0.00 H new ATOM 0 HB VAL A 5 2.724 -5.378 2.345 1.00 0.00 H new ATOM 0 HG11 VAL A 5 1.911 -3.548 0.901 1.00 0.00 H new ATOM 0 HG12 VAL A 5 2.077 -5.076 0.003 1.00 0.00 H new ATOM 0 HG13 VAL A 5 0.467 -4.510 0.507 1.00 0.00 H new ATOM 0 HG21 VAL A 5 1.365 -3.561 3.303 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -0.109 -4.516 3.011 1.00 0.00 H new ATOM 0 HG23 VAL A 5 1.116 -5.100 4.162 1.00 0.00 H new ATOM 80 N GLU A 6 2.428 -8.357 3.211 1.00 0.00 N ATOM 81 CA GLU A 6 2.795 -9.148 4.379 1.00 0.00 C ATOM 82 C GLU A 6 3.713 -8.353 5.303 1.00 0.00 C ATOM 83 O GLU A 6 4.841 -8.015 4.939 1.00 0.00 O ATOM 84 CB GLU A 6 3.475 -10.451 3.952 1.00 0.00 C ATOM 85 CG GLU A 6 3.350 -11.568 4.979 1.00 0.00 C ATOM 86 CD GLU A 6 2.023 -12.308 4.901 1.00 0.00 C ATOM 87 OE1 GLU A 6 0.982 -11.652 4.678 1.00 0.00 O ATOM 88 OE2 GLU A 6 2.028 -13.545 5.066 1.00 0.00 O ATOM 0 H GLU A 6 3.023 -8.504 2.396 1.00 0.00 H new ATOM 0 HA GLU A 6 1.883 -9.392 4.924 1.00 0.00 H new ATOM 0 HB2 GLU A 6 3.042 -10.785 3.009 1.00 0.00 H new ATOM 0 HB3 GLU A 6 4.531 -10.256 3.766 1.00 0.00 H new ATOM 0 HG2 GLU A 6 4.164 -12.278 4.834 1.00 0.00 H new ATOM 0 HG3 GLU A 6 3.467 -11.149 5.978 1.00 0.00 H new ATOM 95 N VAL A 7 3.217 -8.059 6.503 1.00 0.00 N ATOM 96 CA VAL A 7 3.984 -7.310 7.490 1.00 0.00 C ATOM 97 C VAL A 7 4.908 -8.244 8.265 1.00 0.00 C ATOM 98 O VAL A 7 4.477 -9.291 8.750 1.00 0.00 O ATOM 99 CB VAL A 7 3.061 -6.568 8.486 1.00 0.00 C ATOM 100 CG1 VAL A 7 3.853 -5.559 9.309 1.00 0.00 C ATOM 101 CG2 VAL A 7 1.912 -5.883 7.755 1.00 0.00 C ATOM 0 H VAL A 7 2.284 -8.330 6.814 1.00 0.00 H new ATOM 0 HA VAL A 7 4.575 -6.571 6.948 1.00 0.00 H new ATOM 0 HB VAL A 7 2.638 -7.306 9.167 1.00 0.00 H new ATOM 0 HG11 VAL A 7 3.184 -5.049 10.002 1.00 0.00 H new ATOM 0 HG12 VAL A 7 4.630 -6.077 9.870 1.00 0.00 H new ATOM 0 HG13 VAL A 7 4.312 -4.827 8.644 1.00 0.00 H new ATOM 0 HG21 VAL A 7 1.277 -5.368 8.476 1.00 0.00 H new ATOM 0 HG22 VAL A 7 2.312 -5.161 7.044 1.00 0.00 H new ATOM 0 HG23 VAL A 7 1.324 -6.630 7.222 1.00 0.00 H new ATOM 111 N VAL A 8 6.180 -7.865 8.376 1.00 0.00 N ATOM 112 CA VAL A 8 7.151 -8.683 9.096 1.00 0.00 C ATOM 113 C VAL A 8 6.841 -8.684 10.592 1.00 0.00 C ATOM 114 O VAL A 8 6.817 -7.630 11.231 1.00 0.00 O ATOM 115 CB VAL A 8 8.600 -8.190 8.868 1.00 0.00 C ATOM 116 CG1 VAL A 8 9.604 -9.161 9.479 1.00 0.00 C ATOM 117 CG2 VAL A 8 8.877 -7.997 7.381 1.00 0.00 C ATOM 0 H VAL A 8 6.559 -7.005 7.980 1.00 0.00 H new ATOM 0 HA VAL A 8 7.072 -9.697 8.705 1.00 0.00 H new ATOM 0 HB VAL A 8 8.712 -7.226 9.365 1.00 0.00 H new ATOM 0 HG11 VAL A 8 10.616 -8.794 9.307 1.00 0.00 H new ATOM 0 HG12 VAL A 8 9.425 -9.242 10.551 1.00 0.00 H new ATOM 0 HG13 VAL A 8 9.490 -10.141 9.017 1.00 0.00 H new ATOM 0 HG21 VAL A 8 9.901 -7.650 7.244 1.00 0.00 H new ATOM 0 HG22 VAL A 8 8.742 -8.945 6.860 1.00 0.00 H new ATOM 0 HG23 VAL A 8 8.186 -7.258 6.975 1.00 0.00 H new ATOM 127 N GLY A 9 6.594 -9.875 11.139 1.00 0.00 N ATOM 128 CA GLY A 9 6.274 -10.001 12.552 1.00 0.00 C ATOM 129 C GLY A 9 4.791 -9.811 12.823 1.00 0.00 C ATOM 130 O GLY A 9 4.138 -10.693 13.383 1.00 0.00 O ATOM 0 H GLY A 9 6.610 -10.756 10.626 1.00 0.00 H new ATOM 0 HA2 GLY A 9 6.584 -10.984 12.907 1.00 0.00 H new ATOM 0 HA3 GLY A 9 6.843 -9.264 13.119 1.00 0.00 H new ATOM 134 N GLU A 10 4.265 -8.657 12.421 1.00 0.00 N ATOM 135 CA GLU A 10 2.852 -8.338 12.616 1.00 0.00 C ATOM 136 C GLU A 10 1.974 -9.055 11.584 1.00 0.00 C ATOM 137 O GLU A 10 2.470 -9.542 10.566 1.00 0.00 O ATOM 138 CB GLU A 10 2.638 -6.824 12.532 1.00 0.00 C ATOM 139 CG GLU A 10 1.951 -6.232 13.759 1.00 0.00 C ATOM 140 CD GLU A 10 2.918 -5.885 14.883 1.00 0.00 C ATOM 141 OE1 GLU A 10 3.947 -6.582 15.029 1.00 0.00 O ATOM 142 OE2 GLU A 10 2.641 -4.916 15.621 1.00 0.00 O ATOM 0 H GLU A 10 4.799 -7.923 11.956 1.00 0.00 H new ATOM 0 HA GLU A 10 2.560 -8.686 13.607 1.00 0.00 H new ATOM 0 HB2 GLU A 10 3.604 -6.337 12.397 1.00 0.00 H new ATOM 0 HB3 GLU A 10 2.041 -6.599 11.648 1.00 0.00 H new ATOM 0 HG2 GLU A 10 1.409 -5.333 13.465 1.00 0.00 H new ATOM 0 HG3 GLU A 10 1.212 -6.942 14.131 1.00 0.00 H new ATOM 149 N GLU A 11 0.667 -9.118 11.863 1.00 0.00 N ATOM 150 CA GLU A 11 -0.295 -9.776 10.970 1.00 0.00 C ATOM 151 C GLU A 11 -0.284 -9.142 9.573 1.00 0.00 C ATOM 152 O GLU A 11 0.506 -8.237 9.298 1.00 0.00 O ATOM 153 CB GLU A 11 -1.707 -9.700 11.565 1.00 0.00 C ATOM 154 CG GLU A 11 -1.856 -10.426 12.896 1.00 0.00 C ATOM 155 CD GLU A 11 -3.023 -11.397 12.911 1.00 0.00 C ATOM 156 OE1 GLU A 11 -4.170 -10.955 12.685 1.00 0.00 O ATOM 157 OE2 GLU A 11 -2.790 -12.602 13.150 1.00 0.00 O ATOM 0 H GLU A 11 0.249 -8.719 12.704 1.00 0.00 H new ATOM 0 HA GLU A 11 0.001 -10.820 10.872 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -1.977 -8.653 11.701 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -2.415 -10.122 10.851 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -0.936 -10.968 13.114 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -1.990 -9.693 13.691 1.00 0.00 H new ATOM 164 N THR A 12 -1.164 -9.621 8.690 1.00 0.00 N ATOM 165 CA THR A 12 -1.240 -9.098 7.326 1.00 0.00 C ATOM 166 C THR A 12 -2.388 -8.097 7.184 1.00 0.00 C ATOM 167 O THR A 12 -3.502 -8.339 7.653 1.00 0.00 O ATOM 168 CB THR A 12 -1.400 -10.248 6.320 1.00 0.00 C ATOM 169 OG1 THR A 12 -1.437 -9.758 4.990 1.00 0.00 O ATOM 170 CG2 THR A 12 -2.647 -11.084 6.534 1.00 0.00 C ATOM 0 H THR A 12 -1.830 -10.366 8.895 1.00 0.00 H new ATOM 0 HA THR A 12 -0.309 -8.574 7.112 1.00 0.00 H new ATOM 0 HB THR A 12 -0.530 -10.883 6.486 1.00 0.00 H new ATOM 0 HG1 THR A 12 -0.707 -10.159 4.473 1.00 0.00 H new ATOM 0 HG21 THR A 12 -2.688 -11.875 5.785 1.00 0.00 H new ATOM 0 HG22 THR A 12 -2.621 -11.528 7.529 1.00 0.00 H new ATOM 0 HG23 THR A 12 -3.530 -10.451 6.442 1.00 0.00 H new ATOM 178 N SER A 13 -2.095 -6.966 6.538 1.00 0.00 N ATOM 179 CA SER A 13 -3.087 -5.914 6.332 1.00 0.00 C ATOM 180 C SER A 13 -3.011 -5.352 4.913 1.00 0.00 C ATOM 181 O SER A 13 -1.998 -5.505 4.226 1.00 0.00 O ATOM 182 CB SER A 13 -2.881 -4.787 7.349 1.00 0.00 C ATOM 183 OG SER A 13 -3.321 -5.173 8.639 1.00 0.00 O ATOM 0 H SER A 13 -1.176 -6.757 6.149 1.00 0.00 H new ATOM 0 HA SER A 13 -4.075 -6.352 6.474 1.00 0.00 H new ATOM 0 HB2 SER A 13 -1.826 -4.517 7.388 1.00 0.00 H new ATOM 0 HB3 SER A 13 -3.425 -3.899 7.027 1.00 0.00 H new ATOM 0 HG SER A 13 -3.176 -4.436 9.268 1.00 0.00 H new ATOM 189 N GLU A 14 -4.092 -4.699 4.481 1.00 0.00 N ATOM 190 CA GLU A 14 -4.156 -4.109 3.144 1.00 0.00 C ATOM 191 C GLU A 14 -3.702 -2.650 3.169 1.00 0.00 C ATOM 192 O GLU A 14 -4.065 -1.892 4.071 1.00 0.00 O ATOM 193 CB GLU A 14 -5.579 -4.200 2.584 1.00 0.00 C ATOM 194 CG GLU A 14 -6.201 -5.584 2.705 1.00 0.00 C ATOM 195 CD GLU A 14 -7.373 -5.780 1.760 1.00 0.00 C ATOM 196 OE1 GLU A 14 -8.506 -5.419 2.138 1.00 0.00 O ATOM 197 OE2 GLU A 14 -7.154 -6.293 0.642 1.00 0.00 O ATOM 0 H GLU A 14 -4.935 -4.566 5.039 1.00 0.00 H new ATOM 0 HA GLU A 14 -3.483 -4.672 2.498 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -6.211 -3.481 3.106 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -5.565 -3.909 1.534 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -5.442 -6.339 2.499 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -6.536 -5.740 3.731 1.00 0.00 H new ATOM 204 N VAL A 15 -2.906 -2.265 2.171 1.00 0.00 N ATOM 205 CA VAL A 15 -2.400 -0.898 2.074 1.00 0.00 C ATOM 206 C VAL A 15 -2.620 -0.326 0.673 1.00 0.00 C ATOM 207 O VAL A 15 -2.550 -1.047 -0.320 1.00 0.00 O ATOM 208 CB VAL A 15 -0.894 -0.830 2.428 1.00 0.00 C ATOM 209 CG1 VAL A 15 -0.069 -1.691 1.481 1.00 0.00 C ATOM 210 CG2 VAL A 15 -0.399 0.610 2.415 1.00 0.00 C ATOM 0 H VAL A 15 -2.598 -2.882 1.419 1.00 0.00 H new ATOM 0 HA VAL A 15 -2.958 -0.299 2.793 1.00 0.00 H new ATOM 0 HB VAL A 15 -0.770 -1.225 3.436 1.00 0.00 H new ATOM 0 HG11 VAL A 15 0.984 -1.624 1.753 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -0.397 -2.728 1.553 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -0.203 -1.338 0.458 1.00 0.00 H new ATOM 0 HG21 VAL A 15 0.661 0.633 2.667 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -0.546 1.036 1.423 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -0.958 1.193 3.147 1.00 0.00 H new ATOM 220 N ALA A 16 -2.884 0.976 0.604 1.00 0.00 N ATOM 221 CA ALA A 16 -3.112 1.643 -0.673 1.00 0.00 C ATOM 222 C ALA A 16 -1.788 2.047 -1.315 1.00 0.00 C ATOM 223 O ALA A 16 -0.965 2.726 -0.694 1.00 0.00 O ATOM 224 CB ALA A 16 -4.012 2.856 -0.486 1.00 0.00 C ATOM 0 H ALA A 16 -2.945 1.589 1.417 1.00 0.00 H new ATOM 0 HA ALA A 16 -3.613 0.943 -1.342 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -4.172 3.342 -1.448 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -4.971 2.538 -0.076 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -3.539 3.558 0.201 1.00 0.00 H new ATOM 230 N VAL A 17 -1.589 1.617 -2.559 1.00 0.00 N ATOM 231 CA VAL A 17 -0.362 1.923 -3.293 1.00 0.00 C ATOM 232 C VAL A 17 -0.650 2.710 -4.570 1.00 0.00 C ATOM 233 O VAL A 17 -1.777 2.725 -5.066 1.00 0.00 O ATOM 234 CB VAL A 17 0.414 0.639 -3.661 1.00 0.00 C ATOM 235 CG1 VAL A 17 1.070 0.040 -2.427 1.00 0.00 C ATOM 236 CG2 VAL A 17 -0.503 -0.372 -4.336 1.00 0.00 C ATOM 0 H VAL A 17 -2.262 1.055 -3.081 1.00 0.00 H new ATOM 0 HA VAL A 17 0.249 2.534 -2.628 1.00 0.00 H new ATOM 0 HB VAL A 17 1.200 0.904 -4.369 1.00 0.00 H new ATOM 0 HG11 VAL A 17 1.612 -0.864 -2.706 1.00 0.00 H new ATOM 0 HG12 VAL A 17 1.765 0.762 -1.997 1.00 0.00 H new ATOM 0 HG13 VAL A 17 0.304 -0.208 -1.692 1.00 0.00 H new ATOM 0 HG21 VAL A 17 0.065 -1.268 -4.586 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -1.316 -0.635 -3.659 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -0.915 0.062 -5.247 1.00 0.00 H new ATOM 246 N ASP A 18 0.391 3.357 -5.092 1.00 0.00 N ATOM 247 CA ASP A 18 0.280 4.152 -6.311 1.00 0.00 C ATOM 248 C ASP A 18 0.166 3.252 -7.547 1.00 0.00 C ATOM 249 O ASP A 18 -0.565 3.569 -8.488 1.00 0.00 O ATOM 250 CB ASP A 18 1.492 5.083 -6.435 1.00 0.00 C ATOM 251 CG ASP A 18 1.355 6.339 -5.590 1.00 0.00 C ATOM 252 OD1 ASP A 18 1.329 6.222 -4.345 1.00 0.00 O ATOM 253 OD2 ASP A 18 1.279 7.442 -6.175 1.00 0.00 O ATOM 0 H ASP A 18 1.326 3.345 -4.685 1.00 0.00 H new ATOM 0 HA ASP A 18 -0.627 4.753 -6.252 1.00 0.00 H new ATOM 0 HB2 ASP A 18 2.391 4.544 -6.135 1.00 0.00 H new ATOM 0 HB3 ASP A 18 1.623 5.365 -7.480 1.00 0.00 H new ATOM 258 N ASP A 19 0.889 2.129 -7.531 1.00 0.00 N ATOM 259 CA ASP A 19 0.874 1.169 -8.640 1.00 0.00 C ATOM 260 C ASP A 19 -0.546 0.666 -8.937 1.00 0.00 C ATOM 261 O ASP A 19 -0.869 0.352 -10.082 1.00 0.00 O ATOM 262 CB ASP A 19 1.792 -0.018 -8.320 1.00 0.00 C ATOM 263 CG ASP A 19 3.178 0.143 -8.914 1.00 0.00 C ATOM 264 OD1 ASP A 19 3.975 0.929 -8.359 1.00 0.00 O ATOM 265 OD2 ASP A 19 3.466 -0.515 -9.935 1.00 0.00 O ATOM 0 H ASP A 19 1.496 1.860 -6.757 1.00 0.00 H new ATOM 0 HA ASP A 19 1.239 1.684 -9.529 1.00 0.00 H new ATOM 0 HB2 ASP A 19 1.874 -0.128 -7.239 1.00 0.00 H new ATOM 0 HB3 ASP A 19 1.341 -0.935 -8.701 1.00 0.00 H new ATOM 270 N ASP A 20 -1.380 0.590 -7.896 1.00 0.00 N ATOM 271 CA ASP A 20 -2.762 0.124 -8.034 1.00 0.00 C ATOM 272 C ASP A 20 -3.536 0.915 -9.096 1.00 0.00 C ATOM 273 O ASP A 20 -4.201 0.329 -9.952 1.00 0.00 O ATOM 274 CB ASP A 20 -3.489 0.217 -6.691 1.00 0.00 C ATOM 275 CG ASP A 20 -4.456 -0.929 -6.480 1.00 0.00 C ATOM 276 OD1 ASP A 20 -5.589 -0.852 -7.002 1.00 0.00 O ATOM 277 OD2 ASP A 20 -4.084 -1.902 -5.793 1.00 0.00 O ATOM 0 H ASP A 20 -1.120 0.847 -6.944 1.00 0.00 H new ATOM 0 HA ASP A 20 -2.720 -0.916 -8.359 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -2.757 0.225 -5.884 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -4.031 1.161 -6.639 1.00 0.00 H new ATOM 282 N GLY A 21 -3.447 2.246 -9.034 1.00 0.00 N ATOM 283 CA GLY A 21 -4.147 3.087 -9.997 1.00 0.00 C ATOM 284 C GLY A 21 -5.640 3.214 -9.724 1.00 0.00 C ATOM 285 O GLY A 21 -6.420 3.463 -10.645 1.00 0.00 O ATOM 0 H GLY A 21 -2.904 2.755 -8.336 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -3.699 4.081 -9.992 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -4.003 2.678 -10.997 1.00 0.00 H new ATOM 289 N THR A 22 -6.042 3.049 -8.461 1.00 0.00 N ATOM 290 CA THR A 22 -7.453 3.157 -8.083 1.00 0.00 C ATOM 291 C THR A 22 -7.751 4.521 -7.458 1.00 0.00 C ATOM 292 O THR A 22 -6.854 5.351 -7.306 1.00 0.00 O ATOM 293 CB THR A 22 -7.833 2.040 -7.102 1.00 0.00 C ATOM 294 OG1 THR A 22 -6.725 1.668 -6.297 1.00 0.00 O ATOM 295 CG2 THR A 22 -8.351 0.795 -7.793 1.00 0.00 C ATOM 0 H THR A 22 -5.413 2.841 -7.686 1.00 0.00 H new ATOM 0 HA THR A 22 -8.050 3.054 -8.989 1.00 0.00 H new ATOM 0 HB THR A 22 -8.632 2.454 -6.487 1.00 0.00 H new ATOM 0 HG1 THR A 22 -6.376 0.804 -6.600 1.00 0.00 H new ATOM 0 HG21 THR A 22 -8.603 0.042 -7.046 1.00 0.00 H new ATOM 0 HG22 THR A 22 -9.241 1.043 -8.372 1.00 0.00 H new ATOM 0 HG23 THR A 22 -7.583 0.402 -8.459 1.00 0.00 H new ATOM 303 N TYR A 23 -9.018 4.744 -7.093 1.00 0.00 N ATOM 304 CA TYR A 23 -9.434 6.007 -6.475 1.00 0.00 C ATOM 305 C TYR A 23 -8.664 6.265 -5.179 1.00 0.00 C ATOM 306 O TYR A 23 -8.349 7.412 -4.856 1.00 0.00 O ATOM 307 CB TYR A 23 -10.940 5.999 -6.194 1.00 0.00 C ATOM 308 CG TYR A 23 -11.749 6.812 -7.182 1.00 0.00 C ATOM 309 CD1 TYR A 23 -11.779 8.199 -7.107 1.00 0.00 C ATOM 310 CD2 TYR A 23 -12.483 6.193 -8.186 1.00 0.00 C ATOM 311 CE1 TYR A 23 -12.517 8.945 -8.006 1.00 0.00 C ATOM 312 CE2 TYR A 23 -13.222 6.931 -9.087 1.00 0.00 C ATOM 313 CZ TYR A 23 -13.236 8.307 -8.995 1.00 0.00 C ATOM 314 OH TYR A 23 -13.973 9.046 -9.892 1.00 0.00 O ATOM 0 H TYR A 23 -9.772 4.068 -7.215 1.00 0.00 H new ATOM 0 HA TYR A 23 -9.209 6.810 -7.176 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -11.297 4.969 -6.206 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -11.115 6.385 -5.190 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -11.217 8.702 -6.334 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -12.475 5.116 -8.262 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -12.531 10.023 -7.935 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -13.787 6.433 -9.861 1.00 0.00 H new ATOM 0 HH TYR A 23 -14.419 8.444 -10.524 1.00 0.00 H new ATOM 324 N ALA A 24 -8.354 5.191 -4.447 1.00 0.00 N ATOM 325 CA ALA A 24 -7.607 5.298 -3.195 1.00 0.00 C ATOM 326 C ALA A 24 -6.255 5.974 -3.426 1.00 0.00 C ATOM 327 O ALA A 24 -5.781 6.739 -2.585 1.00 0.00 O ATOM 328 CB ALA A 24 -7.413 3.923 -2.574 1.00 0.00 C ATOM 0 H ALA A 24 -8.610 4.237 -4.702 1.00 0.00 H new ATOM 0 HA ALA A 24 -8.184 5.914 -2.505 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -6.855 4.020 -1.643 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -8.386 3.476 -2.370 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -6.859 3.287 -3.264 1.00 0.00 H new ATOM 334 N ASP A 25 -5.646 5.690 -4.579 1.00 0.00 N ATOM 335 CA ASP A 25 -4.354 6.272 -4.938 1.00 0.00 C ATOM 336 C ASP A 25 -4.429 7.801 -4.977 1.00 0.00 C ATOM 337 O ASP A 25 -3.498 8.479 -4.555 1.00 0.00 O ATOM 338 CB ASP A 25 -3.884 5.738 -6.297 1.00 0.00 C ATOM 339 CG ASP A 25 -2.502 6.242 -6.688 1.00 0.00 C ATOM 340 OD1 ASP A 25 -1.713 6.589 -5.781 1.00 0.00 O ATOM 341 OD2 ASP A 25 -2.211 6.293 -7.900 1.00 0.00 O ATOM 0 H ASP A 25 -6.030 5.058 -5.282 1.00 0.00 H new ATOM 0 HA ASP A 25 -3.634 5.982 -4.173 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -3.873 4.648 -6.269 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -4.602 6.030 -7.064 1.00 0.00 H new ATOM 346 N LEU A 26 -5.545 8.337 -5.477 1.00 0.00 N ATOM 347 CA LEU A 26 -5.730 9.788 -5.558 1.00 0.00 C ATOM 348 C LEU A 26 -5.640 10.424 -4.172 1.00 0.00 C ATOM 349 O LEU A 26 -4.972 11.446 -3.990 1.00 0.00 O ATOM 350 CB LEU A 26 -7.079 10.124 -6.201 1.00 0.00 C ATOM 351 CG LEU A 26 -7.239 11.578 -6.656 1.00 0.00 C ATOM 352 CD1 LEU A 26 -6.860 11.723 -8.123 1.00 0.00 C ATOM 353 CD2 LEU A 26 -8.665 12.056 -6.419 1.00 0.00 C ATOM 0 H LEU A 26 -6.331 7.791 -5.830 1.00 0.00 H new ATOM 0 HA LEU A 26 -4.933 10.195 -6.180 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -7.226 9.472 -7.062 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -7.871 9.894 -5.488 1.00 0.00 H new ATOM 0 HG LEU A 26 -6.566 12.201 -6.066 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -6.980 12.762 -8.429 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -5.822 11.421 -8.262 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -7.507 11.089 -8.730 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -8.761 13.091 -6.748 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -9.357 11.430 -6.983 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -8.899 11.990 -5.357 1.00 0.00 H new ATOM 365 N VAL A 27 -6.309 9.809 -3.199 1.00 0.00 N ATOM 366 CA VAL A 27 -6.304 10.305 -1.825 1.00 0.00 C ATOM 367 C VAL A 27 -4.941 10.085 -1.170 1.00 0.00 C ATOM 368 O VAL A 27 -4.382 10.998 -0.558 1.00 0.00 O ATOM 369 CB VAL A 27 -7.394 9.618 -0.969 1.00 0.00 C ATOM 370 CG1 VAL A 27 -7.498 10.278 0.399 1.00 0.00 C ATOM 371 CG2 VAL A 27 -8.742 9.640 -1.683 1.00 0.00 C ATOM 0 H VAL A 27 -6.863 8.964 -3.338 1.00 0.00 H new ATOM 0 HA VAL A 27 -6.516 11.373 -1.873 1.00 0.00 H new ATOM 0 HB VAL A 27 -7.105 8.577 -0.826 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -8.270 9.780 0.985 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -6.542 10.197 0.916 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -7.757 11.330 0.277 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -9.491 9.151 -1.061 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -9.040 10.672 -1.866 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -8.659 9.112 -2.633 1.00 0.00 H new ATOM 381 N ARG A 28 -4.409 8.869 -1.308 1.00 0.00 N ATOM 382 CA ARG A 28 -3.109 8.525 -0.733 1.00 0.00 C ATOM 383 C ARG A 28 -1.982 9.364 -1.341 1.00 0.00 C ATOM 384 O ARG A 28 -1.032 9.728 -0.646 1.00 0.00 O ATOM 385 CB ARG A 28 -2.816 7.036 -0.935 1.00 0.00 C ATOM 386 CG ARG A 28 -2.466 6.306 0.353 1.00 0.00 C ATOM 387 CD ARG A 28 -1.075 5.690 0.286 1.00 0.00 C ATOM 388 NE ARG A 28 -0.026 6.703 0.127 1.00 0.00 N ATOM 389 CZ ARG A 28 1.267 6.488 0.386 1.00 0.00 C ATOM 390 NH1 ARG A 28 1.680 5.306 0.836 1.00 0.00 N ATOM 391 NH2 ARG A 28 2.151 7.461 0.194 1.00 0.00 N ATOM 0 H ARG A 28 -4.859 8.106 -1.813 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.154 8.744 0.334 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -3.686 6.561 -1.388 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -1.991 6.928 -1.640 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -2.517 7.001 1.191 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -3.202 5.525 0.541 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -0.889 5.117 1.195 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -1.030 4.989 -0.548 1.00 0.00 H new ATOM 0 HE ARG A 28 -0.301 7.629 -0.202 1.00 0.00 H new ATOM 0 HH11 ARG A 28 1.007 4.554 0.986 1.00 0.00 H new ATOM 0 HH12 ARG A 28 2.669 5.152 1.031 1.00 0.00 H new ATOM 0 HH21 ARG A 28 1.842 8.370 -0.150 1.00 0.00 H new ATOM 0 HH22 ARG A 28 3.139 7.299 0.391 1.00 0.00 H new ATOM 405 N ALA A 29 -2.092 9.662 -2.640 1.00 0.00 N ATOM 406 CA ALA A 29 -1.083 10.457 -3.347 1.00 0.00 C ATOM 407 C ALA A 29 -0.856 11.817 -2.678 1.00 0.00 C ATOM 408 O ALA A 29 0.229 12.390 -2.778 1.00 0.00 O ATOM 409 CB ALA A 29 -1.484 10.650 -4.803 1.00 0.00 C ATOM 0 H ALA A 29 -2.873 9.363 -3.225 1.00 0.00 H new ATOM 0 HA ALA A 29 -0.144 9.905 -3.303 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -0.725 11.242 -5.314 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -1.573 9.678 -5.288 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -2.442 11.169 -4.851 1.00 0.00 H new ATOM 415 N VAL A 30 -1.882 12.321 -1.991 1.00 0.00 N ATOM 416 CA VAL A 30 -1.791 13.604 -1.299 1.00 0.00 C ATOM 417 C VAL A 30 -1.308 13.416 0.148 1.00 0.00 C ATOM 418 O VAL A 30 -1.565 14.258 1.011 1.00 0.00 O ATOM 419 CB VAL A 30 -3.153 14.339 -1.306 1.00 0.00 C ATOM 420 CG1 VAL A 30 -2.989 15.794 -0.885 1.00 0.00 C ATOM 421 CG2 VAL A 30 -3.805 14.248 -2.681 1.00 0.00 C ATOM 0 H VAL A 30 -2.786 11.858 -1.900 1.00 0.00 H new ATOM 0 HA VAL A 30 -1.063 14.213 -1.835 1.00 0.00 H new ATOM 0 HB VAL A 30 -3.805 13.849 -0.583 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -3.960 16.288 -0.898 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -2.574 15.837 0.122 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -2.315 16.299 -1.577 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -4.761 14.771 -2.665 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -3.153 14.707 -3.424 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -3.968 13.201 -2.938 1.00 0.00 H new ATOM 431 N ASP A 31 -0.607 12.302 0.408 1.00 0.00 N ATOM 432 CA ASP A 31 -0.089 11.993 1.741 1.00 0.00 C ATOM 433 C ASP A 31 -1.222 11.904 2.763 1.00 0.00 C ATOM 434 O ASP A 31 -1.150 12.494 3.846 1.00 0.00 O ATOM 435 CB ASP A 31 0.948 13.037 2.174 1.00 0.00 C ATOM 436 CG ASP A 31 2.345 12.703 1.685 1.00 0.00 C ATOM 437 OD1 ASP A 31 2.911 11.690 2.148 1.00 0.00 O ATOM 438 OD2 ASP A 31 2.873 13.457 0.841 1.00 0.00 O ATOM 0 H ASP A 31 -0.387 11.598 -0.296 1.00 0.00 H new ATOM 0 HA ASP A 31 0.400 11.020 1.694 1.00 0.00 H new ATOM 0 HB2 ASP A 31 0.656 14.015 1.791 1.00 0.00 H new ATOM 0 HB3 ASP A 31 0.954 13.109 3.262 1.00 0.00 H new ATOM 443 N LEU A 32 -2.269 11.159 2.415 1.00 0.00 N ATOM 444 CA LEU A 32 -3.417 10.986 3.300 1.00 0.00 C ATOM 445 C LEU A 32 -3.724 9.501 3.504 1.00 0.00 C ATOM 446 O LEU A 32 -4.881 9.077 3.444 1.00 0.00 O ATOM 447 CB LEU A 32 -4.638 11.713 2.728 1.00 0.00 C ATOM 448 CG LEU A 32 -4.681 13.220 2.991 1.00 0.00 C ATOM 449 CD1 LEU A 32 -4.943 13.984 1.702 1.00 0.00 C ATOM 450 CD2 LEU A 32 -5.741 13.549 4.034 1.00 0.00 C ATOM 0 H LEU A 32 -2.345 10.665 1.526 1.00 0.00 H new ATOM 0 HA LEU A 32 -3.175 11.419 4.271 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -4.668 11.547 1.651 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -5.538 11.262 3.145 1.00 0.00 H new ATOM 0 HG LEU A 32 -3.710 13.528 3.378 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -4.970 15.053 1.912 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -4.148 13.774 0.987 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -5.900 13.673 1.283 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -5.758 14.625 4.209 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -6.718 13.224 3.675 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -5.507 13.034 4.966 1.00 0.00 H new ATOM 462 N SER A 33 -2.675 8.711 3.751 1.00 0.00 N ATOM 463 CA SER A 33 -2.827 7.275 3.968 1.00 0.00 C ATOM 464 C SER A 33 -3.172 6.980 5.426 1.00 0.00 C ATOM 465 O SER A 33 -2.490 7.453 6.337 1.00 0.00 O ATOM 466 CB SER A 33 -1.544 6.535 3.579 1.00 0.00 C ATOM 467 OG SER A 33 -1.807 5.169 3.293 1.00 0.00 O ATOM 0 H SER A 33 -1.713 9.045 3.805 1.00 0.00 H new ATOM 0 HA SER A 33 -3.644 6.925 3.338 1.00 0.00 H new ATOM 0 HB2 SER A 33 -1.096 7.012 2.708 1.00 0.00 H new ATOM 0 HB3 SER A 33 -0.819 6.607 4.390 1.00 0.00 H new ATOM 0 HG SER A 33 -0.975 4.655 3.360 1.00 0.00 H new ATOM 473 N PRO A 34 -4.235 6.187 5.669 1.00 0.00 N ATOM 474 CA PRO A 34 -4.659 5.829 7.027 1.00 0.00 C ATOM 475 C PRO A 34 -3.697 4.844 7.699 1.00 0.00 C ATOM 476 O PRO A 34 -3.502 4.890 8.915 1.00 0.00 O ATOM 477 CB PRO A 34 -6.028 5.179 6.810 1.00 0.00 C ATOM 478 CG PRO A 34 -5.978 4.639 5.423 1.00 0.00 C ATOM 479 CD PRO A 34 -5.099 5.577 4.638 1.00 0.00 C ATOM 0 HA PRO A 34 -4.683 6.695 7.688 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -6.209 4.387 7.536 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -6.833 5.905 6.923 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -5.573 3.627 5.414 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -6.977 4.587 4.989 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -4.514 5.045 3.888 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -5.686 6.329 4.110 1.00 0.00 H new ATOM 487 N HIS A 35 -3.095 3.960 6.899 1.00 0.00 N ATOM 488 CA HIS A 35 -2.149 2.968 7.413 1.00 0.00 C ATOM 489 C HIS A 35 -0.767 3.585 7.635 1.00 0.00 C ATOM 490 O HIS A 35 -0.105 3.292 8.631 1.00 0.00 O ATOM 491 CB HIS A 35 -2.040 1.781 6.450 1.00 0.00 C ATOM 492 CG HIS A 35 -3.034 0.694 6.719 1.00 0.00 C ATOM 493 ND1 HIS A 35 -4.373 0.935 6.945 1.00 0.00 N ATOM 494 CD2 HIS A 35 -2.878 -0.650 6.797 1.00 0.00 C ATOM 495 CE1 HIS A 35 -4.996 -0.210 7.152 1.00 0.00 C ATOM 496 NE2 HIS A 35 -4.113 -1.187 7.067 1.00 0.00 N ATOM 0 H HIS A 35 -3.247 3.912 5.892 1.00 0.00 H new ATOM 0 HA HIS A 35 -2.527 2.616 8.373 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -2.174 2.139 5.429 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -1.034 1.365 6.512 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -4.813 1.855 6.951 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.955 -1.197 6.671 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -6.050 -0.327 7.356 1.00 0.00 H new ATOM 505 N GLU A 36 -0.339 4.435 6.696 1.00 0.00 N ATOM 506 CA GLU A 36 0.964 5.097 6.776 1.00 0.00 C ATOM 507 C GLU A 36 2.102 4.073 6.826 1.00 0.00 C ATOM 508 O GLU A 36 2.888 4.040 7.779 1.00 0.00 O ATOM 509 CB GLU A 36 1.018 6.018 8.002 1.00 0.00 C ATOM 510 CG GLU A 36 1.981 7.184 7.846 1.00 0.00 C ATOM 511 CD GLU A 36 2.928 7.321 9.023 1.00 0.00 C ATOM 512 OE1 GLU A 36 2.456 7.676 10.125 1.00 0.00 O ATOM 513 OE2 GLU A 36 4.138 7.074 8.843 1.00 0.00 O ATOM 0 H GLU A 36 -0.881 4.681 5.868 1.00 0.00 H new ATOM 0 HA GLU A 36 1.094 5.699 5.877 1.00 0.00 H new ATOM 0 HB2 GLU A 36 0.019 6.407 8.198 1.00 0.00 H new ATOM 0 HB3 GLU A 36 1.309 5.432 8.874 1.00 0.00 H new ATOM 0 HG2 GLU A 36 2.560 7.052 6.932 1.00 0.00 H new ATOM 0 HG3 GLU A 36 1.413 8.107 7.733 1.00 0.00 H new ATOM 520 N VAL A 37 2.183 3.238 5.790 1.00 0.00 N ATOM 521 CA VAL A 37 3.222 2.213 5.708 1.00 0.00 C ATOM 522 C VAL A 37 3.994 2.305 4.391 1.00 0.00 C ATOM 523 O VAL A 37 3.427 2.653 3.352 1.00 0.00 O ATOM 524 CB VAL A 37 2.630 0.791 5.845 1.00 0.00 C ATOM 525 CG1 VAL A 37 2.246 0.502 7.289 1.00 0.00 C ATOM 526 CG2 VAL A 37 1.432 0.612 4.924 1.00 0.00 C ATOM 0 H VAL A 37 1.542 3.252 4.997 1.00 0.00 H new ATOM 0 HA VAL A 37 3.904 2.396 6.538 1.00 0.00 H new ATOM 0 HB VAL A 37 3.397 0.076 5.547 1.00 0.00 H new ATOM 0 HG11 VAL A 37 1.832 -0.504 7.361 1.00 0.00 H new ATOM 0 HG12 VAL A 37 3.130 0.577 7.922 1.00 0.00 H new ATOM 0 HG13 VAL A 37 1.501 1.226 7.619 1.00 0.00 H new ATOM 0 HG21 VAL A 37 1.033 -0.396 5.038 1.00 0.00 H new ATOM 0 HG22 VAL A 37 0.662 1.339 5.183 1.00 0.00 H new ATOM 0 HG23 VAL A 37 1.742 0.765 3.890 1.00 0.00 H new ATOM 536 N THR A 38 5.289 1.989 4.445 1.00 0.00 N ATOM 537 CA THR A 38 6.146 2.030 3.260 1.00 0.00 C ATOM 538 C THR A 38 6.069 0.714 2.488 1.00 0.00 C ATOM 539 O THR A 38 6.332 -0.356 3.042 1.00 0.00 O ATOM 540 CB THR A 38 7.602 2.316 3.659 1.00 0.00 C ATOM 541 OG1 THR A 38 7.664 3.248 4.728 1.00 0.00 O ATOM 542 CG2 THR A 38 8.437 2.869 2.522 1.00 0.00 C ATOM 0 H THR A 38 5.768 1.701 5.299 1.00 0.00 H new ATOM 0 HA THR A 38 5.790 2.834 2.615 1.00 0.00 H new ATOM 0 HB THR A 38 8.010 1.350 3.956 1.00 0.00 H new ATOM 0 HG1 THR A 38 8.601 3.412 4.965 1.00 0.00 H new ATOM 0 HG21 THR A 38 9.454 3.049 2.871 1.00 0.00 H new ATOM 0 HG22 THR A 38 8.456 2.151 1.702 1.00 0.00 H new ATOM 0 HG23 THR A 38 8.002 3.806 2.174 1.00 0.00 H new ATOM 550 N VAL A 39 5.702 0.799 1.208 1.00 0.00 N ATOM 551 CA VAL A 39 5.584 -0.387 0.359 1.00 0.00 C ATOM 552 C VAL A 39 6.892 -0.679 -0.375 1.00 0.00 C ATOM 553 O VAL A 39 7.456 0.198 -1.032 1.00 0.00 O ATOM 554 CB VAL A 39 4.437 -0.238 -0.668 1.00 0.00 C ATOM 555 CG1 VAL A 39 3.109 -0.027 0.047 1.00 0.00 C ATOM 556 CG2 VAL A 39 4.712 0.901 -1.647 1.00 0.00 C ATOM 0 H VAL A 39 5.482 1.677 0.737 1.00 0.00 H new ATOM 0 HA VAL A 39 5.356 -1.224 1.019 1.00 0.00 H new ATOM 0 HB VAL A 39 4.379 -1.161 -1.245 1.00 0.00 H new ATOM 0 HG11 VAL A 39 2.312 0.076 -0.689 1.00 0.00 H new ATOM 0 HG12 VAL A 39 2.901 -0.883 0.689 1.00 0.00 H new ATOM 0 HG13 VAL A 39 3.162 0.877 0.654 1.00 0.00 H new ATOM 0 HG21 VAL A 39 3.887 0.979 -2.355 1.00 0.00 H new ATOM 0 HG22 VAL A 39 4.809 1.838 -1.098 1.00 0.00 H new ATOM 0 HG23 VAL A 39 5.637 0.701 -2.188 1.00 0.00 H new ATOM 566 N LEU A 40 7.373 -1.919 -0.255 1.00 0.00 N ATOM 567 CA LEU A 40 8.615 -2.327 -0.901 1.00 0.00 C ATOM 568 C LEU A 40 8.365 -3.424 -1.934 1.00 0.00 C ATOM 569 O LEU A 40 7.680 -4.409 -1.655 1.00 0.00 O ATOM 570 CB LEU A 40 9.620 -2.824 0.139 1.00 0.00 C ATOM 571 CG LEU A 40 10.612 -1.772 0.640 1.00 0.00 C ATOM 572 CD1 LEU A 40 10.250 -1.314 2.045 1.00 0.00 C ATOM 573 CD2 LEU A 40 12.032 -2.318 0.602 1.00 0.00 C ATOM 0 H LEU A 40 6.918 -2.655 0.285 1.00 0.00 H new ATOM 0 HA LEU A 40 9.024 -1.455 -1.411 1.00 0.00 H new ATOM 0 HB2 LEU A 40 9.070 -3.218 0.994 1.00 0.00 H new ATOM 0 HB3 LEU A 40 10.181 -3.655 -0.289 1.00 0.00 H new ATOM 0 HG LEU A 40 10.558 -0.908 -0.022 1.00 0.00 H new ATOM 0 HD11 LEU A 40 10.969 -0.566 2.380 1.00 0.00 H new ATOM 0 HD12 LEU A 40 9.250 -0.880 2.040 1.00 0.00 H new ATOM 0 HD13 LEU A 40 10.271 -2.167 2.723 1.00 0.00 H new ATOM 0 HD21 LEU A 40 12.724 -1.557 0.962 1.00 0.00 H new ATOM 0 HD22 LEU A 40 12.100 -3.200 1.239 1.00 0.00 H new ATOM 0 HD23 LEU A 40 12.290 -2.589 -0.422 1.00 0.00 H new ATOM 585 N VAL A 41 8.950 -3.256 -3.118 1.00 0.00 N ATOM 586 CA VAL A 41 8.815 -4.233 -4.188 1.00 0.00 C ATOM 587 C VAL A 41 10.079 -5.080 -4.254 1.00 0.00 C ATOM 588 O VAL A 41 11.172 -4.559 -4.490 1.00 0.00 O ATOM 589 CB VAL A 41 8.582 -3.557 -5.560 1.00 0.00 C ATOM 590 CG1 VAL A 41 8.293 -4.595 -6.636 1.00 0.00 C ATOM 591 CG2 VAL A 41 7.450 -2.543 -5.476 1.00 0.00 C ATOM 0 H VAL A 41 9.524 -2.448 -3.358 1.00 0.00 H new ATOM 0 HA VAL A 41 7.946 -4.854 -3.969 1.00 0.00 H new ATOM 0 HB VAL A 41 9.495 -3.029 -5.835 1.00 0.00 H new ATOM 0 HG11 VAL A 41 8.133 -4.094 -7.591 1.00 0.00 H new ATOM 0 HG12 VAL A 41 9.140 -5.276 -6.721 1.00 0.00 H new ATOM 0 HG13 VAL A 41 7.399 -5.158 -6.367 1.00 0.00 H new ATOM 0 HG21 VAL A 41 7.303 -2.080 -6.452 1.00 0.00 H new ATOM 0 HG22 VAL A 41 6.532 -3.046 -5.172 1.00 0.00 H new ATOM 0 HG23 VAL A 41 7.703 -1.776 -4.744 1.00 0.00 H new ATOM 601 N ASP A 42 9.930 -6.382 -4.024 1.00 0.00 N ATOM 602 CA ASP A 42 11.067 -7.289 -4.038 1.00 0.00 C ATOM 603 C ASP A 42 11.810 -7.208 -5.364 1.00 0.00 C ATOM 604 O ASP A 42 11.228 -7.474 -6.411 1.00 0.00 O ATOM 605 CB ASP A 42 10.585 -8.717 -3.801 1.00 0.00 C ATOM 606 CG ASP A 42 11.661 -9.753 -4.059 1.00 0.00 C ATOM 607 OD1 ASP A 42 12.674 -9.752 -3.326 1.00 0.00 O ATOM 608 OD2 ASP A 42 11.493 -10.562 -4.994 1.00 0.00 O ATOM 0 H ASP A 42 9.034 -6.829 -3.827 1.00 0.00 H new ATOM 0 HA ASP A 42 11.753 -6.997 -3.243 1.00 0.00 H new ATOM 0 HB2 ASP A 42 10.236 -8.811 -2.773 1.00 0.00 H new ATOM 0 HB3 ASP A 42 9.731 -8.919 -4.447 1.00 0.00 H new ATOM 613 N GLY A 43 13.097 -6.848 -5.274 1.00 0.00 N ATOM 614 CA GLY A 43 13.987 -6.712 -6.430 1.00 0.00 C ATOM 615 C GLY A 43 13.336 -6.922 -7.794 1.00 0.00 C ATOM 616 O GLY A 43 13.722 -7.828 -8.538 1.00 0.00 O ATOM 0 H GLY A 43 13.553 -6.641 -4.385 1.00 0.00 H new ATOM 0 HA2 GLY A 43 14.430 -5.717 -6.409 1.00 0.00 H new ATOM 0 HA3 GLY A 43 14.803 -7.427 -6.323 1.00 0.00 H new ATOM 620 N ARG A 44 12.353 -6.082 -8.121 1.00 0.00 N ATOM 621 CA ARG A 44 11.657 -6.185 -9.401 1.00 0.00 C ATOM 622 C ARG A 44 11.545 -4.826 -10.097 1.00 0.00 C ATOM 623 O ARG A 44 10.954 -3.888 -9.555 1.00 0.00 O ATOM 624 CB ARG A 44 10.263 -6.775 -9.194 1.00 0.00 C ATOM 625 CG ARG A 44 10.217 -8.284 -9.348 1.00 0.00 C ATOM 626 CD ARG A 44 8.796 -8.812 -9.217 1.00 0.00 C ATOM 627 NE ARG A 44 8.438 -9.088 -7.822 1.00 0.00 N ATOM 628 CZ ARG A 44 7.182 -9.168 -7.372 1.00 0.00 C ATOM 629 NH1 ARG A 44 6.154 -8.991 -8.199 1.00 0.00 N ATOM 630 NH2 ARG A 44 6.951 -9.427 -6.090 1.00 0.00 N ATOM 0 H ARG A 44 12.023 -5.327 -7.520 1.00 0.00 H new ATOM 0 HA ARG A 44 12.243 -6.843 -10.042 1.00 0.00 H new ATOM 0 HB2 ARG A 44 9.908 -6.508 -8.199 1.00 0.00 H new ATOM 0 HB3 ARG A 44 9.576 -6.323 -9.909 1.00 0.00 H new ATOM 0 HG2 ARG A 44 10.623 -8.565 -10.320 1.00 0.00 H new ATOM 0 HG3 ARG A 44 10.850 -8.748 -8.592 1.00 0.00 H new ATOM 0 HD2 ARG A 44 8.099 -8.084 -9.633 1.00 0.00 H new ATOM 0 HD3 ARG A 44 8.693 -9.724 -9.805 1.00 0.00 H new ATOM 0 HE ARG A 44 9.195 -9.228 -7.153 1.00 0.00 H new ATOM 0 HH11 ARG A 44 6.321 -8.792 -9.185 1.00 0.00 H new ATOM 0 HH12 ARG A 44 5.199 -9.054 -7.846 1.00 0.00 H new ATOM 0 HH21 ARG A 44 7.732 -9.565 -5.449 1.00 0.00 H new ATOM 0 HH22 ARG A 44 5.992 -9.488 -5.747 1.00 0.00 H new ATOM 644 N PRO A 45 12.107 -4.705 -11.321 1.00 0.00 N ATOM 645 CA PRO A 45 12.062 -3.462 -12.100 1.00 0.00 C ATOM 646 C PRO A 45 10.648 -3.142 -12.586 1.00 0.00 C ATOM 647 O PRO A 45 10.097 -2.087 -12.272 1.00 0.00 O ATOM 648 CB PRO A 45 12.995 -3.736 -13.295 1.00 0.00 C ATOM 649 CG PRO A 45 13.720 -4.999 -12.961 1.00 0.00 C ATOM 650 CD PRO A 45 12.818 -5.769 -12.043 1.00 0.00 C ATOM 0 HA PRO A 45 12.367 -2.601 -11.506 1.00 0.00 H new ATOM 0 HB2 PRO A 45 12.427 -3.844 -14.219 1.00 0.00 H new ATOM 0 HB3 PRO A 45 13.693 -2.912 -13.444 1.00 0.00 H new ATOM 0 HG2 PRO A 45 13.939 -5.572 -13.862 1.00 0.00 H new ATOM 0 HG3 PRO A 45 14.674 -4.785 -12.480 1.00 0.00 H new ATOM 0 HD2 PRO A 45 12.132 -6.412 -12.595 1.00 0.00 H new ATOM 0 HD3 PRO A 45 13.382 -6.411 -11.366 1.00 0.00 H new ATOM 658 N VAL A 46 10.066 -4.069 -13.351 1.00 0.00 N ATOM 659 CA VAL A 46 8.714 -3.906 -13.882 1.00 0.00 C ATOM 660 C VAL A 46 7.960 -5.238 -13.830 1.00 0.00 C ATOM 661 O VAL A 46 8.548 -6.290 -14.091 1.00 0.00 O ATOM 662 CB VAL A 46 8.732 -3.391 -15.343 1.00 0.00 C ATOM 663 CG1 VAL A 46 7.323 -3.071 -15.827 1.00 0.00 C ATOM 664 CG2 VAL A 46 9.630 -2.169 -15.478 1.00 0.00 C ATOM 0 H VAL A 46 10.515 -4.945 -13.617 1.00 0.00 H new ATOM 0 HA VAL A 46 8.208 -3.167 -13.260 1.00 0.00 H new ATOM 0 HB VAL A 46 9.137 -4.186 -15.970 1.00 0.00 H new ATOM 0 HG11 VAL A 46 7.364 -2.712 -16.855 1.00 0.00 H new ATOM 0 HG12 VAL A 46 6.710 -3.971 -15.782 1.00 0.00 H new ATOM 0 HG13 VAL A 46 6.886 -2.301 -15.191 1.00 0.00 H new ATOM 0 HG21 VAL A 46 9.626 -1.827 -16.513 1.00 0.00 H new ATOM 0 HG22 VAL A 46 9.261 -1.373 -14.831 1.00 0.00 H new ATOM 0 HG23 VAL A 46 10.647 -2.431 -15.187 1.00 0.00 H new ATOM 674 N PRO A 47 6.653 -5.215 -13.481 1.00 0.00 N ATOM 675 CA PRO A 47 5.830 -6.432 -13.391 1.00 0.00 C ATOM 676 C PRO A 47 5.880 -7.276 -14.664 1.00 0.00 C ATOM 677 O PRO A 47 5.081 -7.086 -15.586 1.00 0.00 O ATOM 678 CB PRO A 47 4.414 -5.890 -13.155 1.00 0.00 C ATOM 679 CG PRO A 47 4.625 -4.560 -12.521 1.00 0.00 C ATOM 680 CD PRO A 47 5.878 -4.005 -13.140 1.00 0.00 C ATOM 0 HA PRO A 47 6.182 -7.099 -12.604 1.00 0.00 H new ATOM 0 HB2 PRO A 47 3.862 -5.801 -14.091 1.00 0.00 H new ATOM 0 HB3 PRO A 47 3.839 -6.552 -12.508 1.00 0.00 H new ATOM 0 HG2 PRO A 47 3.775 -3.902 -12.701 1.00 0.00 H new ATOM 0 HG3 PRO A 47 4.731 -4.654 -11.440 1.00 0.00 H new ATOM 0 HD2 PRO A 47 5.659 -3.405 -14.024 1.00 0.00 H new ATOM 0 HD3 PRO A 47 6.420 -3.363 -12.445 1.00 0.00 H new ATOM 688 N GLU A 48 6.834 -8.205 -14.708 1.00 0.00 N ATOM 689 CA GLU A 48 7.007 -9.086 -15.863 1.00 0.00 C ATOM 690 C GLU A 48 5.842 -10.071 -15.988 1.00 0.00 C ATOM 691 O GLU A 48 5.451 -10.440 -17.097 1.00 0.00 O ATOM 692 CB GLU A 48 8.337 -9.844 -15.767 1.00 0.00 C ATOM 693 CG GLU A 48 8.437 -10.771 -14.560 1.00 0.00 C ATOM 694 CD GLU A 48 9.864 -11.171 -14.234 1.00 0.00 C ATOM 695 OE1 GLU A 48 10.630 -11.478 -15.173 1.00 0.00 O ATOM 696 OE2 GLU A 48 10.217 -11.179 -13.033 1.00 0.00 O ATOM 0 H GLU A 48 7.502 -8.368 -13.954 1.00 0.00 H new ATOM 0 HA GLU A 48 7.021 -8.464 -16.758 1.00 0.00 H new ATOM 0 HB2 GLU A 48 8.475 -10.431 -16.675 1.00 0.00 H new ATOM 0 HB3 GLU A 48 9.153 -9.122 -15.726 1.00 0.00 H new ATOM 0 HG2 GLU A 48 7.997 -10.278 -13.693 1.00 0.00 H new ATOM 0 HG3 GLU A 48 7.848 -11.669 -14.749 1.00 0.00 H new ATOM 703 N ASP A 49 5.295 -10.496 -14.846 1.00 0.00 N ATOM 704 CA ASP A 49 4.178 -11.440 -14.830 1.00 0.00 C ATOM 705 C ASP A 49 2.853 -10.753 -15.184 1.00 0.00 C ATOM 706 O ASP A 49 1.888 -11.423 -15.557 1.00 0.00 O ATOM 707 CB ASP A 49 4.066 -12.099 -13.449 1.00 0.00 C ATOM 708 CG ASP A 49 4.847 -13.398 -13.348 1.00 0.00 C ATOM 709 OD1 ASP A 49 5.979 -13.460 -13.876 1.00 0.00 O ATOM 710 OD2 ASP A 49 4.325 -14.354 -12.736 1.00 0.00 O ATOM 0 H ASP A 49 5.608 -10.201 -13.921 1.00 0.00 H new ATOM 0 HA ASP A 49 4.376 -12.201 -15.585 1.00 0.00 H new ATOM 0 HB2 ASP A 49 4.427 -11.404 -12.690 1.00 0.00 H new ATOM 0 HB3 ASP A 49 3.016 -12.294 -13.229 1.00 0.00 H new ATOM 715 N GLN A 50 2.815 -9.419 -15.066 1.00 0.00 N ATOM 716 CA GLN A 50 1.614 -8.637 -15.369 1.00 0.00 C ATOM 717 C GLN A 50 0.492 -8.927 -14.370 1.00 0.00 C ATOM 718 O GLN A 50 0.486 -9.964 -13.704 1.00 0.00 O ATOM 719 CB GLN A 50 1.138 -8.907 -16.801 1.00 0.00 C ATOM 720 CG GLN A 50 0.848 -7.637 -17.588 1.00 0.00 C ATOM 721 CD GLN A 50 1.994 -7.242 -18.502 1.00 0.00 C ATOM 722 OE1 GLN A 50 2.761 -6.330 -18.192 1.00 0.00 O ATOM 723 NE2 GLN A 50 2.115 -7.925 -19.634 1.00 0.00 N ATOM 0 H GLN A 50 3.610 -8.858 -14.760 1.00 0.00 H new ATOM 0 HA GLN A 50 1.876 -7.583 -15.282 1.00 0.00 H new ATOM 0 HB2 GLN A 50 1.898 -9.486 -17.326 1.00 0.00 H new ATOM 0 HB3 GLN A 50 0.237 -9.519 -16.768 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -0.054 -7.781 -18.183 1.00 0.00 H new ATOM 0 HG3 GLN A 50 0.645 -6.822 -16.893 1.00 0.00 H new ATOM 0 HE21 GLN A 50 1.457 -8.673 -19.851 1.00 0.00 H new ATOM 0 HE22 GLN A 50 2.866 -7.701 -20.287 1.00 0.00 H new ATOM 732 N SER A 51 -0.458 -7.997 -14.265 1.00 0.00 N ATOM 733 CA SER A 51 -1.582 -8.146 -13.343 1.00 0.00 C ATOM 734 C SER A 51 -2.671 -7.108 -13.626 1.00 0.00 C ATOM 735 O SER A 51 -2.595 -6.367 -14.610 1.00 0.00 O ATOM 736 CB SER A 51 -1.093 -8.010 -11.895 1.00 0.00 C ATOM 737 OG SER A 51 -2.049 -8.516 -10.981 1.00 0.00 O ATOM 0 H SER A 51 -0.471 -7.133 -14.807 1.00 0.00 H new ATOM 0 HA SER A 51 -2.012 -9.137 -13.489 1.00 0.00 H new ATOM 0 HB2 SER A 51 -0.152 -8.546 -11.775 1.00 0.00 H new ATOM 0 HB3 SER A 51 -0.893 -6.962 -11.673 1.00 0.00 H new ATOM 0 HG SER A 51 -1.652 -8.567 -10.087 1.00 0.00 H new ATOM 743 N VAL A 52 -3.676 -7.054 -12.753 1.00 0.00 N ATOM 744 CA VAL A 52 -4.775 -6.103 -12.897 1.00 0.00 C ATOM 745 C VAL A 52 -4.372 -4.738 -12.335 1.00 0.00 C ATOM 746 O VAL A 52 -4.982 -4.235 -11.388 1.00 0.00 O ATOM 747 CB VAL A 52 -6.049 -6.602 -12.177 1.00 0.00 C ATOM 748 CG1 VAL A 52 -7.241 -5.713 -12.510 1.00 0.00 C ATOM 749 CG2 VAL A 52 -6.345 -8.053 -12.534 1.00 0.00 C ATOM 0 H VAL A 52 -3.751 -7.660 -11.936 1.00 0.00 H new ATOM 0 HA VAL A 52 -4.994 -6.010 -13.961 1.00 0.00 H new ATOM 0 HB VAL A 52 -5.871 -6.548 -11.103 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -8.126 -6.083 -11.993 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -7.034 -4.692 -12.190 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -7.417 -5.728 -13.586 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -7.246 -8.379 -12.014 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -6.495 -8.140 -13.610 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -5.506 -8.680 -12.233 1.00 0.00 H new ATOM 759 N GLU A 53 -3.324 -4.151 -12.919 1.00 0.00 N ATOM 760 CA GLU A 53 -2.812 -2.851 -12.481 1.00 0.00 C ATOM 761 C GLU A 53 -2.457 -2.862 -10.986 1.00 0.00 C ATOM 762 O GLU A 53 -2.433 -1.816 -10.343 1.00 0.00 O ATOM 763 CB GLU A 53 -3.832 -1.740 -12.770 1.00 0.00 C ATOM 764 CG GLU A 53 -4.512 -1.862 -14.125 1.00 0.00 C ATOM 765 CD GLU A 53 -5.346 -0.642 -14.472 1.00 0.00 C ATOM 766 OE1 GLU A 53 -6.543 -0.621 -14.116 1.00 0.00 O ATOM 767 OE2 GLU A 53 -4.801 0.290 -15.099 1.00 0.00 O ATOM 0 H GLU A 53 -2.811 -4.559 -13.701 1.00 0.00 H new ATOM 0 HA GLU A 53 -1.901 -2.651 -13.046 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -4.594 -1.749 -11.991 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -3.329 -0.775 -12.713 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -3.755 -2.011 -14.895 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -5.149 -2.746 -14.129 1.00 0.00 H new ATOM 774 N VAL A 54 -2.179 -4.052 -10.439 1.00 0.00 N ATOM 775 CA VAL A 54 -1.825 -4.184 -9.026 1.00 0.00 C ATOM 776 C VAL A 54 -0.505 -4.935 -8.851 1.00 0.00 C ATOM 777 O VAL A 54 -0.045 -5.621 -9.766 1.00 0.00 O ATOM 778 CB VAL A 54 -2.927 -4.916 -8.228 1.00 0.00 C ATOM 779 CG1 VAL A 54 -4.235 -4.140 -8.275 1.00 0.00 C ATOM 780 CG2 VAL A 54 -3.120 -6.334 -8.750 1.00 0.00 C ATOM 0 H VAL A 54 -2.193 -4.932 -10.954 1.00 0.00 H new ATOM 0 HA VAL A 54 -1.719 -3.171 -8.638 1.00 0.00 H new ATOM 0 HB VAL A 54 -2.608 -4.978 -7.188 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -4.996 -4.675 -7.706 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -4.087 -3.151 -7.842 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -4.561 -4.038 -9.310 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -3.900 -6.831 -8.174 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -3.411 -6.299 -9.800 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -2.187 -6.889 -8.650 1.00 0.00 H new ATOM 790 N ASP A 55 0.096 -4.800 -7.667 1.00 0.00 N ATOM 791 CA ASP A 55 1.363 -5.464 -7.367 1.00 0.00 C ATOM 792 C ASP A 55 1.465 -5.811 -5.881 1.00 0.00 C ATOM 793 O ASP A 55 0.843 -5.160 -5.036 1.00 0.00 O ATOM 794 CB ASP A 55 2.541 -4.567 -7.764 1.00 0.00 C ATOM 795 CG ASP A 55 2.974 -4.767 -9.205 1.00 0.00 C ATOM 796 OD1 ASP A 55 3.386 -5.896 -9.552 1.00 0.00 O ATOM 797 OD2 ASP A 55 2.904 -3.795 -9.985 1.00 0.00 O ATOM 0 H ASP A 55 -0.275 -4.237 -6.902 1.00 0.00 H new ATOM 0 HA ASP A 55 1.399 -6.388 -7.944 1.00 0.00 H new ATOM 0 HB2 ASP A 55 2.264 -3.524 -7.614 1.00 0.00 H new ATOM 0 HB3 ASP A 55 3.385 -4.770 -7.104 1.00 0.00 H new ATOM 802 N ARG A 56 2.265 -6.831 -5.568 1.00 0.00 N ATOM 803 CA ARG A 56 2.465 -7.255 -4.185 1.00 0.00 C ATOM 804 C ARG A 56 3.723 -6.611 -3.609 1.00 0.00 C ATOM 805 O ARG A 56 4.792 -6.655 -4.224 1.00 0.00 O ATOM 806 CB ARG A 56 2.572 -8.780 -4.092 1.00 0.00 C ATOM 807 CG ARG A 56 2.591 -9.300 -2.661 1.00 0.00 C ATOM 808 CD ARG A 56 2.372 -10.806 -2.607 1.00 0.00 C ATOM 809 NE ARG A 56 1.018 -11.183 -3.019 1.00 0.00 N ATOM 810 CZ ARG A 56 0.656 -12.424 -3.360 1.00 0.00 C ATOM 811 NH1 ARG A 56 1.540 -13.418 -3.328 1.00 0.00 N ATOM 812 NH2 ARG A 56 -0.595 -12.672 -3.731 1.00 0.00 N ATOM 0 H ARG A 56 2.784 -7.378 -6.255 1.00 0.00 H new ATOM 0 HA ARG A 56 1.601 -6.932 -3.604 1.00 0.00 H new ATOM 0 HB2 ARG A 56 1.732 -9.229 -4.622 1.00 0.00 H new ATOM 0 HB3 ARG A 56 3.480 -9.105 -4.600 1.00 0.00 H new ATOM 0 HG2 ARG A 56 3.546 -9.054 -2.197 1.00 0.00 H new ATOM 0 HG3 ARG A 56 1.816 -8.798 -2.081 1.00 0.00 H new ATOM 0 HD2 ARG A 56 3.097 -11.300 -3.253 1.00 0.00 H new ATOM 0 HD3 ARG A 56 2.554 -11.162 -1.593 1.00 0.00 H new ATOM 0 HE ARG A 56 0.306 -10.453 -3.048 1.00 0.00 H new ATOM 0 HH11 ARG A 56 2.502 -13.236 -3.042 1.00 0.00 H new ATOM 0 HH12 ARG A 56 1.256 -14.362 -3.590 1.00 0.00 H new ATOM 0 HH21 ARG A 56 -1.279 -11.916 -3.756 1.00 0.00 H new ATOM 0 HH22 ARG A 56 -0.872 -13.619 -3.991 1.00 0.00 H new ATOM 826 N VAL A 57 3.585 -6.010 -2.432 1.00 0.00 N ATOM 827 CA VAL A 57 4.706 -5.347 -1.773 1.00 0.00 C ATOM 828 C VAL A 57 4.762 -5.699 -0.286 1.00 0.00 C ATOM 829 O VAL A 57 3.813 -6.260 0.265 1.00 0.00 O ATOM 830 CB VAL A 57 4.625 -3.810 -1.927 1.00 0.00 C ATOM 831 CG1 VAL A 57 5.039 -3.387 -3.331 1.00 0.00 C ATOM 832 CG2 VAL A 57 3.226 -3.302 -1.607 1.00 0.00 C ATOM 0 H VAL A 57 2.707 -5.968 -1.914 1.00 0.00 H new ATOM 0 HA VAL A 57 5.613 -5.705 -2.261 1.00 0.00 H new ATOM 0 HB VAL A 57 5.318 -3.364 -1.214 1.00 0.00 H new ATOM 0 HG11 VAL A 57 4.975 -2.302 -3.418 1.00 0.00 H new ATOM 0 HG12 VAL A 57 6.064 -3.706 -3.520 1.00 0.00 H new ATOM 0 HG13 VAL A 57 4.375 -3.849 -4.061 1.00 0.00 H new ATOM 0 HG21 VAL A 57 3.197 -2.219 -1.723 1.00 0.00 H new ATOM 0 HG22 VAL A 57 2.508 -3.759 -2.288 1.00 0.00 H new ATOM 0 HG23 VAL A 57 2.970 -3.564 -0.580 1.00 0.00 H new ATOM 842 N LYS A 58 5.880 -5.368 0.356 1.00 0.00 N ATOM 843 CA LYS A 58 6.062 -5.645 1.781 1.00 0.00 C ATOM 844 C LYS A 58 6.130 -4.342 2.574 1.00 0.00 C ATOM 845 O LYS A 58 6.766 -3.377 2.144 1.00 0.00 O ATOM 846 CB LYS A 58 7.330 -6.476 2.017 1.00 0.00 C ATOM 847 CG LYS A 58 8.515 -6.053 1.161 1.00 0.00 C ATOM 848 CD LYS A 58 9.726 -6.941 1.398 1.00 0.00 C ATOM 849 CE LYS A 58 9.630 -8.240 0.613 1.00 0.00 C ATOM 850 NZ LYS A 58 9.954 -9.428 1.452 1.00 0.00 N ATOM 0 H LYS A 58 6.675 -4.907 -0.087 1.00 0.00 H new ATOM 0 HA LYS A 58 5.204 -6.221 2.127 1.00 0.00 H new ATOM 0 HB2 LYS A 58 7.610 -6.403 3.068 1.00 0.00 H new ATOM 0 HB3 LYS A 58 7.107 -7.524 1.818 1.00 0.00 H new ATOM 0 HG2 LYS A 58 8.236 -6.092 0.108 1.00 0.00 H new ATOM 0 HG3 LYS A 58 8.774 -5.018 1.384 1.00 0.00 H new ATOM 0 HD2 LYS A 58 10.631 -6.407 1.110 1.00 0.00 H new ATOM 0 HD3 LYS A 58 9.812 -7.163 2.462 1.00 0.00 H new ATOM 0 HE2 LYS A 58 8.623 -8.346 0.210 1.00 0.00 H new ATOM 0 HE3 LYS A 58 10.311 -8.200 -0.237 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 9.876 -10.291 0.877 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 10.924 -9.341 1.817 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 9.288 -9.482 2.249 1.00 0.00 H new ATOM 864 N VAL A 59 5.469 -4.322 3.731 1.00 0.00 N ATOM 865 CA VAL A 59 5.452 -3.137 4.587 1.00 0.00 C ATOM 866 C VAL A 59 6.392 -3.300 5.779 1.00 0.00 C ATOM 867 O VAL A 59 6.460 -4.369 6.389 1.00 0.00 O ATOM 868 CB VAL A 59 4.030 -2.814 5.101 1.00 0.00 C ATOM 869 CG1 VAL A 59 3.184 -2.211 3.991 1.00 0.00 C ATOM 870 CG2 VAL A 59 3.357 -4.054 5.676 1.00 0.00 C ATOM 0 H VAL A 59 4.939 -5.113 4.097 1.00 0.00 H new ATOM 0 HA VAL A 59 5.795 -2.307 3.969 1.00 0.00 H new ATOM 0 HB VAL A 59 4.122 -2.081 5.903 1.00 0.00 H new ATOM 0 HG11 VAL A 59 2.187 -1.991 4.372 1.00 0.00 H new ATOM 0 HG12 VAL A 59 3.649 -1.291 3.638 1.00 0.00 H new ATOM 0 HG13 VAL A 59 3.108 -2.919 3.166 1.00 0.00 H new ATOM 0 HG21 VAL A 59 2.359 -3.795 6.029 1.00 0.00 H new ATOM 0 HG22 VAL A 59 3.282 -4.819 4.903 1.00 0.00 H new ATOM 0 HG23 VAL A 59 3.949 -4.436 6.508 1.00 0.00 H new ATOM 880 N LEU A 60 7.118 -2.230 6.099 1.00 0.00 N ATOM 881 CA LEU A 60 8.063 -2.244 7.211 1.00 0.00 C ATOM 882 C LEU A 60 7.561 -1.385 8.374 1.00 0.00 C ATOM 883 O LEU A 60 7.400 -0.172 8.235 1.00 0.00 O ATOM 884 CB LEU A 60 9.431 -1.741 6.740 1.00 0.00 C ATOM 885 CG LEU A 60 10.634 -2.377 7.437 1.00 0.00 C ATOM 886 CD1 LEU A 60 11.726 -2.703 6.430 1.00 0.00 C ATOM 887 CD2 LEU A 60 11.166 -1.453 8.523 1.00 0.00 C ATOM 0 H LEU A 60 7.069 -1.341 5.602 1.00 0.00 H new ATOM 0 HA LEU A 60 8.157 -3.271 7.564 1.00 0.00 H new ATOM 0 HB2 LEU A 60 9.516 -1.919 5.668 1.00 0.00 H new ATOM 0 HB3 LEU A 60 9.474 -0.662 6.888 1.00 0.00 H new ATOM 0 HG LEU A 60 10.311 -3.308 7.903 1.00 0.00 H new ATOM 0 HD11 LEU A 60 12.573 -3.155 6.946 1.00 0.00 H new ATOM 0 HD12 LEU A 60 11.339 -3.401 5.687 1.00 0.00 H new ATOM 0 HD13 LEU A 60 12.049 -1.787 5.934 1.00 0.00 H new ATOM 0 HD21 LEU A 60 12.022 -1.919 9.010 1.00 0.00 H new ATOM 0 HD22 LEU A 60 11.473 -0.507 8.077 1.00 0.00 H new ATOM 0 HD23 LEU A 60 10.384 -1.270 9.260 1.00 0.00 H new ATOM 899 N ARG A 61 7.321 -2.028 9.517 1.00 0.00 N ATOM 900 CA ARG A 61 6.840 -1.329 10.711 1.00 0.00 C ATOM 901 C ARG A 61 7.913 -1.305 11.805 1.00 0.00 C ATOM 902 O ARG A 61 8.174 -0.260 12.402 1.00 0.00 O ATOM 903 CB ARG A 61 5.564 -1.996 11.238 1.00 0.00 C ATOM 904 CG ARG A 61 4.494 -1.007 11.678 1.00 0.00 C ATOM 905 CD ARG A 61 3.268 -1.716 12.235 1.00 0.00 C ATOM 906 NE ARG A 61 2.028 -1.004 11.917 1.00 0.00 N ATOM 907 CZ ARG A 61 1.598 0.083 12.564 1.00 0.00 C ATOM 908 NH1 ARG A 61 2.300 0.594 13.573 1.00 0.00 N ATOM 909 NH2 ARG A 61 0.457 0.662 12.200 1.00 0.00 N ATOM 0 H ARG A 61 7.452 -3.032 9.642 1.00 0.00 H new ATOM 0 HA ARG A 61 6.615 -0.300 10.433 1.00 0.00 H new ATOM 0 HB2 ARG A 61 5.153 -2.640 10.460 1.00 0.00 H new ATOM 0 HB3 ARG A 61 5.821 -2.638 12.080 1.00 0.00 H new ATOM 0 HG2 ARG A 61 4.904 -0.340 12.436 1.00 0.00 H new ATOM 0 HG3 ARG A 61 4.202 -0.386 10.831 1.00 0.00 H new ATOM 0 HD2 ARG A 61 3.219 -2.727 11.830 1.00 0.00 H new ATOM 0 HD3 ARG A 61 3.364 -1.810 13.317 1.00 0.00 H new ATOM 0 HE ARG A 61 1.456 -1.361 11.152 1.00 0.00 H new ATOM 0 HH11 ARG A 61 3.175 0.155 13.859 1.00 0.00 H new ATOM 0 HH12 ARG A 61 1.963 1.424 14.060 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -0.087 0.276 11.429 1.00 0.00 H new ATOM 0 HH22 ARG A 61 0.126 1.492 12.692 1.00 0.00 H new ATOM 923 N LEU A 62 8.529 -2.463 12.061 1.00 0.00 N ATOM 924 CA LEU A 62 9.573 -2.578 13.084 1.00 0.00 C ATOM 925 C LEU A 62 10.960 -2.333 12.485 1.00 0.00 C ATOM 926 O LEU A 62 11.160 -2.482 11.279 1.00 0.00 O ATOM 927 CB LEU A 62 9.527 -3.965 13.741 1.00 0.00 C ATOM 928 CG LEU A 62 9.129 -3.981 15.221 1.00 0.00 C ATOM 929 CD1 LEU A 62 10.166 -3.256 16.066 1.00 0.00 C ATOM 930 CD2 LEU A 62 7.751 -3.361 15.413 1.00 0.00 C ATOM 0 H LEU A 62 8.323 -3.335 11.573 1.00 0.00 H new ATOM 0 HA LEU A 62 9.385 -1.817 13.841 1.00 0.00 H new ATOM 0 HB2 LEU A 62 8.824 -4.587 13.187 1.00 0.00 H new ATOM 0 HB3 LEU A 62 10.509 -4.428 13.642 1.00 0.00 H new ATOM 0 HG LEU A 62 9.087 -5.019 15.551 1.00 0.00 H new ATOM 0 HD11 LEU A 62 9.863 -3.280 17.113 1.00 0.00 H new ATOM 0 HD12 LEU A 62 11.133 -3.748 15.957 1.00 0.00 H new ATOM 0 HD13 LEU A 62 10.246 -2.221 15.735 1.00 0.00 H new ATOM 0 HD21 LEU A 62 7.487 -3.382 16.470 1.00 0.00 H new ATOM 0 HD22 LEU A 62 7.764 -2.329 15.063 1.00 0.00 H new ATOM 0 HD23 LEU A 62 7.014 -3.928 14.844 1.00 0.00 H new ATOM 942 N ILE A 63 11.916 -1.959 13.340 1.00 0.00 N ATOM 943 CA ILE A 63 13.288 -1.691 12.898 1.00 0.00 C ATOM 944 C ILE A 63 14.262 -1.684 14.081 1.00 0.00 C ATOM 945 O ILE A 63 13.883 -1.342 15.204 1.00 0.00 O ATOM 946 CB ILE A 63 13.379 -0.340 12.147 1.00 0.00 C ATOM 947 CG1 ILE A 63 14.794 -0.116 11.601 1.00 0.00 C ATOM 948 CG2 ILE A 63 12.966 0.811 13.057 1.00 0.00 C ATOM 949 CD1 ILE A 63 14.899 1.063 10.658 1.00 0.00 C ATOM 0 H ILE A 63 11.766 -1.835 14.341 1.00 0.00 H new ATOM 0 HA ILE A 63 13.567 -2.495 12.217 1.00 0.00 H new ATOM 0 HB ILE A 63 12.690 -0.373 11.303 1.00 0.00 H new ATOM 0 HG12 ILE A 63 15.477 0.036 12.437 1.00 0.00 H new ATOM 0 HG13 ILE A 63 15.121 -1.017 11.081 1.00 0.00 H new ATOM 0 HG21 ILE A 63 13.037 1.751 12.510 1.00 0.00 H new ATOM 0 HG22 ILE A 63 11.939 0.661 13.389 1.00 0.00 H new ATOM 0 HG23 ILE A 63 13.626 0.845 13.924 1.00 0.00 H new ATOM 0 HD11 ILE A 63 15.928 1.161 10.311 1.00 0.00 H new ATOM 0 HD12 ILE A 63 14.242 0.905 9.803 1.00 0.00 H new ATOM 0 HD13 ILE A 63 14.603 1.973 11.179 1.00 0.00 H new ATOM 961 N LYS A 64 15.516 -2.060 13.820 1.00 0.00 N ATOM 962 CA LYS A 64 16.547 -2.091 14.861 1.00 0.00 C ATOM 963 C LYS A 64 17.815 -1.368 14.398 1.00 0.00 C ATOM 964 O LYS A 64 18.757 -1.995 13.904 1.00 0.00 O ATOM 965 CB LYS A 64 16.869 -3.538 15.264 1.00 0.00 C ATOM 966 CG LYS A 64 17.150 -4.467 14.092 1.00 0.00 C ATOM 967 CD LYS A 64 17.224 -5.920 14.541 1.00 0.00 C ATOM 968 CE LYS A 64 15.917 -6.656 14.278 1.00 0.00 C ATOM 969 NZ LYS A 64 16.069 -8.132 14.415 1.00 0.00 N ATOM 0 H LYS A 64 15.842 -2.347 12.897 1.00 0.00 H new ATOM 0 HA LYS A 64 16.158 -1.569 15.735 1.00 0.00 H new ATOM 0 HB2 LYS A 64 17.735 -3.534 15.925 1.00 0.00 H new ATOM 0 HB3 LYS A 64 16.032 -3.938 15.837 1.00 0.00 H new ATOM 0 HG2 LYS A 64 16.367 -4.356 13.342 1.00 0.00 H new ATOM 0 HG3 LYS A 64 18.089 -4.183 13.617 1.00 0.00 H new ATOM 0 HD2 LYS A 64 18.037 -6.422 14.017 1.00 0.00 H new ATOM 0 HD3 LYS A 64 17.458 -5.961 15.605 1.00 0.00 H new ATOM 0 HE2 LYS A 64 15.156 -6.304 14.975 1.00 0.00 H new ATOM 0 HE3 LYS A 64 15.564 -6.420 13.274 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 15.156 -8.594 14.228 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 16.776 -8.473 13.733 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 16.381 -8.361 15.380 1.00 0.00 H new ATOM 983 N GLY A 65 17.831 -0.043 14.558 1.00 0.00 N ATOM 984 CA GLY A 65 18.983 0.750 14.152 1.00 0.00 C ATOM 985 C GLY A 65 19.648 1.456 15.321 1.00 0.00 C ATOM 986 O GLY A 65 20.614 0.947 15.891 1.00 0.00 O ATOM 0 H GLY A 65 17.065 0.495 14.962 1.00 0.00 H new ATOM 0 HA2 GLY A 65 19.710 0.103 13.662 1.00 0.00 H new ATOM 0 HA3 GLY A 65 18.669 1.490 13.416 1.00 0.00 H new ATOM 990 N GLY A 66 19.127 2.631 15.679 1.00 0.00 N ATOM 991 CA GLY A 66 19.687 3.395 16.785 1.00 0.00 C ATOM 992 C GLY A 66 19.111 4.798 16.888 1.00 0.00 C ATOM 993 O GLY A 66 19.615 5.583 17.718 1.00 0.00 O ATOM 0 H GLY A 66 18.326 3.067 15.222 1.00 0.00 H new ATOM 0 HA2 GLY A 66 19.502 2.863 17.718 1.00 0.00 H new ATOM 0 HA3 GLY A 66 20.768 3.460 16.664 1.00 0.00 H new TER 997 GLY A 66