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 Set 1.1: A 1 MET N :NH3+ -142:sc= 0.0433 (180deg=-0.373) USER MOD Set 1.2: A 22 THR OG1 : rot 57:sc= 1.31 USER MOD Single : A 1 MET CE :methyl -138:sc= -4.6! (180deg=-8.75!) USER MOD Single : A 2 ASN : amide:sc= -0.124 X(o=-0.12,f=-0.066) USER MOD Single : A 4 THR OG1 : rot -76:sc= 1.22 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 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 180:sc= 0 USER MOD Single : A 35 HIS : no HD1:sc= -0.444 X(o=-0.44,f=-0.16) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 GLN : amide:sc= 0 K(o=0,f=-1.7) 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 2.856 6.912 -4.308 1.00 0.00 N ATOM 2 CA MET A 1 3.924 6.099 -4.958 1.00 0.00 C ATOM 3 C MET A 1 3.980 4.682 -4.374 1.00 0.00 C ATOM 4 O MET A 1 3.037 4.241 -3.714 1.00 0.00 O ATOM 5 CB MET A 1 5.269 6.826 -4.786 1.00 0.00 C ATOM 6 CG MET A 1 5.824 6.798 -3.369 1.00 0.00 C ATOM 7 SD MET A 1 7.562 7.278 -3.302 1.00 0.00 S ATOM 8 CE MET A 1 8.217 6.051 -2.171 1.00 0.00 C ATOM 0 H1 MET A 1 2.398 7.516 -5.020 1.00 0.00 H new ATOM 0 H2 MET A 1 2.148 6.279 -3.883 1.00 0.00 H new ATOM 0 H3 MET A 1 3.276 7.508 -3.567 1.00 0.00 H new ATOM 0 HA MET A 1 3.702 5.992 -6.020 1.00 0.00 H new ATOM 0 HB2 MET A 1 6.000 6.376 -5.458 1.00 0.00 H new ATOM 0 HB3 MET A 1 5.149 7.864 -5.095 1.00 0.00 H new ATOM 0 HG2 MET A 1 5.240 7.469 -2.740 1.00 0.00 H new ATOM 0 HG3 MET A 1 5.711 5.795 -2.957 1.00 0.00 H new ATOM 0 HE1 MET A 1 8.909 6.528 -1.477 1.00 0.00 H new ATOM 0 HE2 MET A 1 7.398 5.597 -1.612 1.00 0.00 H new ATOM 0 HE3 MET A 1 8.742 5.280 -2.735 1.00 0.00 H new ATOM 20 N ASN A 2 5.084 3.970 -4.624 1.00 0.00 N ATOM 21 CA ASN A 2 5.246 2.605 -4.124 1.00 0.00 C ATOM 22 C ASN A 2 5.783 2.611 -2.694 1.00 0.00 C ATOM 23 O ASN A 2 6.628 3.436 -2.340 1.00 0.00 O ATOM 24 CB ASN A 2 6.186 1.806 -5.034 1.00 0.00 C ATOM 25 CG ASN A 2 5.735 0.367 -5.222 1.00 0.00 C ATOM 26 OD1 ASN A 2 6.473 -0.570 -4.921 1.00 0.00 O ATOM 27 ND2 ASN A 2 4.517 0.181 -5.726 1.00 0.00 N ATOM 0 H ASN A 2 5.874 4.317 -5.168 1.00 0.00 H new ATOM 0 HA ASN A 2 4.266 2.128 -4.125 1.00 0.00 H new ATOM 0 HB2 ASN A 2 6.245 2.294 -6.007 1.00 0.00 H new ATOM 0 HB3 ASN A 2 7.190 1.816 -4.611 1.00 0.00 H new ATOM 0 HD21 ASN A 2 4.166 -0.765 -5.875 1.00 0.00 H new ATOM 0 HD22 ASN A 2 3.935 0.984 -5.963 1.00 0.00 H new ATOM 34 N VAL A 3 5.275 1.690 -1.875 1.00 0.00 N ATOM 35 CA VAL A 3 5.685 1.586 -0.476 1.00 0.00 C ATOM 36 C VAL A 3 5.837 0.127 -0.054 1.00 0.00 C ATOM 37 O VAL A 3 5.050 -0.731 -0.459 1.00 0.00 O ATOM 38 CB VAL A 3 4.696 2.289 0.480 1.00 0.00 C ATOM 39 CG1 VAL A 3 5.405 2.693 1.764 1.00 0.00 C ATOM 40 CG2 VAL A 3 4.058 3.504 -0.183 1.00 0.00 C ATOM 0 H VAL A 3 4.576 1.003 -2.159 1.00 0.00 H new ATOM 0 HA VAL A 3 6.649 2.090 -0.403 1.00 0.00 H new ATOM 0 HB VAL A 3 3.900 1.585 0.723 1.00 0.00 H new ATOM 0 HG11 VAL A 3 4.698 3.188 2.430 1.00 0.00 H new ATOM 0 HG12 VAL A 3 5.805 1.805 2.254 1.00 0.00 H new ATOM 0 HG13 VAL A 3 6.221 3.376 1.529 1.00 0.00 H new ATOM 0 HG21 VAL A 3 3.367 3.978 0.514 1.00 0.00 H new ATOM 0 HG22 VAL A 3 4.835 4.215 -0.464 1.00 0.00 H new ATOM 0 HG23 VAL A 3 3.515 3.189 -1.074 1.00 0.00 H new ATOM 50 N THR A 4 6.855 -0.152 0.759 1.00 0.00 N ATOM 51 CA THR A 4 7.103 -1.512 1.227 1.00 0.00 C ATOM 52 C THR A 4 6.078 -1.890 2.288 1.00 0.00 C ATOM 53 O THR A 4 5.892 -1.169 3.271 1.00 0.00 O ATOM 54 CB THR A 4 8.520 -1.645 1.796 1.00 0.00 C ATOM 55 OG1 THR A 4 9.446 -0.886 1.034 1.00 0.00 O ATOM 56 CG2 THR A 4 9.018 -3.075 1.834 1.00 0.00 C ATOM 0 H THR A 4 7.517 0.542 1.105 1.00 0.00 H new ATOM 0 HA THR A 4 7.010 -2.190 0.378 1.00 0.00 H new ATOM 0 HB THR A 4 8.454 -1.272 2.818 1.00 0.00 H new ATOM 0 HG1 THR A 4 9.638 -1.352 0.193 1.00 0.00 H new ATOM 0 HG21 THR A 4 10.026 -3.098 2.247 1.00 0.00 H new ATOM 0 HG22 THR A 4 8.356 -3.674 2.459 1.00 0.00 H new ATOM 0 HG23 THR A 4 9.031 -3.483 0.823 1.00 0.00 H new ATOM 64 N VAL A 5 5.405 -3.017 2.074 1.00 0.00 N ATOM 65 CA VAL A 5 4.384 -3.486 3.001 1.00 0.00 C ATOM 66 C VAL A 5 4.754 -4.841 3.592 1.00 0.00 C ATOM 67 O VAL A 5 5.205 -5.739 2.880 1.00 0.00 O ATOM 68 CB VAL A 5 3.003 -3.588 2.315 1.00 0.00 C ATOM 69 CG1 VAL A 5 2.400 -2.206 2.110 1.00 0.00 C ATOM 70 CG2 VAL A 5 3.107 -4.329 0.990 1.00 0.00 C ATOM 0 H VAL A 5 5.550 -3.622 1.265 1.00 0.00 H new ATOM 0 HA VAL A 5 4.326 -2.752 3.804 1.00 0.00 H new ATOM 0 HB VAL A 5 2.343 -4.156 2.970 1.00 0.00 H new ATOM 0 HG11 VAL A 5 1.428 -2.301 1.626 1.00 0.00 H new ATOM 0 HG12 VAL A 5 2.278 -1.716 3.076 1.00 0.00 H new ATOM 0 HG13 VAL A 5 3.062 -1.610 1.482 1.00 0.00 H new ATOM 0 HG21 VAL A 5 2.122 -4.387 0.527 1.00 0.00 H new ATOM 0 HG22 VAL A 5 3.788 -3.795 0.327 1.00 0.00 H new ATOM 0 HG23 VAL A 5 3.486 -5.336 1.165 1.00 0.00 H new ATOM 80 N GLU A 6 4.554 -4.985 4.899 1.00 0.00 N ATOM 81 CA GLU A 6 4.865 -6.235 5.579 1.00 0.00 C ATOM 82 C GLU A 6 3.730 -7.237 5.392 1.00 0.00 C ATOM 83 O GLU A 6 2.617 -7.031 5.882 1.00 0.00 O ATOM 84 CB GLU A 6 5.110 -5.985 7.070 1.00 0.00 C ATOM 85 CG GLU A 6 6.170 -6.893 7.676 1.00 0.00 C ATOM 86 CD GLU A 6 5.849 -7.294 9.103 1.00 0.00 C ATOM 87 OE1 GLU A 6 4.850 -8.017 9.308 1.00 0.00 O ATOM 88 OE2 GLU A 6 6.593 -6.880 10.017 1.00 0.00 O ATOM 0 H GLU A 6 4.180 -4.254 5.505 1.00 0.00 H new ATOM 0 HA GLU A 6 5.773 -6.650 5.142 1.00 0.00 H new ATOM 0 HB2 GLU A 6 5.410 -4.947 7.211 1.00 0.00 H new ATOM 0 HB3 GLU A 6 4.174 -6.122 7.611 1.00 0.00 H new ATOM 0 HG2 GLU A 6 6.268 -7.790 7.064 1.00 0.00 H new ATOM 0 HG3 GLU A 6 7.134 -6.385 7.654 1.00 0.00 H new ATOM 95 N VAL A 7 4.022 -8.323 4.682 1.00 0.00 N ATOM 96 CA VAL A 7 3.033 -9.362 4.431 1.00 0.00 C ATOM 97 C VAL A 7 2.946 -10.312 5.619 1.00 0.00 C ATOM 98 O VAL A 7 3.969 -10.738 6.160 1.00 0.00 O ATOM 99 CB VAL A 7 3.346 -10.167 3.146 1.00 0.00 C ATOM 100 CG1 VAL A 7 3.236 -9.276 1.917 1.00 0.00 C ATOM 101 CG2 VAL A 7 4.724 -10.815 3.221 1.00 0.00 C ATOM 0 H VAL A 7 4.937 -8.505 4.271 1.00 0.00 H new ATOM 0 HA VAL A 7 2.075 -8.862 4.289 1.00 0.00 H new ATOM 0 HB VAL A 7 2.608 -10.965 3.062 1.00 0.00 H new ATOM 0 HG11 VAL A 7 3.459 -9.859 1.024 1.00 0.00 H new ATOM 0 HG12 VAL A 7 2.224 -8.877 1.846 1.00 0.00 H new ATOM 0 HG13 VAL A 7 3.946 -8.453 2.000 1.00 0.00 H new ATOM 0 HG21 VAL A 7 4.914 -11.373 2.304 1.00 0.00 H new ATOM 0 HG22 VAL A 7 5.483 -10.042 3.340 1.00 0.00 H new ATOM 0 HG23 VAL A 7 4.761 -11.494 4.073 1.00 0.00 H new ATOM 111 N VAL A 8 1.721 -10.630 6.032 1.00 0.00 N ATOM 112 CA VAL A 8 1.509 -11.522 7.170 1.00 0.00 C ATOM 113 C VAL A 8 2.208 -12.862 6.937 1.00 0.00 C ATOM 114 O VAL A 8 1.928 -13.560 5.959 1.00 0.00 O ATOM 115 CB VAL A 8 0.004 -11.767 7.435 1.00 0.00 C ATOM 116 CG1 VAL A 8 -0.192 -12.649 8.661 1.00 0.00 C ATOM 117 CG2 VAL A 8 -0.736 -10.446 7.606 1.00 0.00 C ATOM 0 H VAL A 8 0.864 -10.286 5.599 1.00 0.00 H new ATOM 0 HA VAL A 8 1.936 -11.033 8.046 1.00 0.00 H new ATOM 0 HB VAL A 8 -0.411 -12.284 6.570 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -1.257 -12.808 8.828 1.00 0.00 H new ATOM 0 HG12 VAL A 8 0.297 -13.610 8.500 1.00 0.00 H new ATOM 0 HG13 VAL A 8 0.243 -12.162 9.533 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -1.792 -10.642 7.791 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -0.315 -9.900 8.450 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -0.631 -9.850 6.699 1.00 0.00 H new ATOM 127 N GLY A 9 3.132 -13.200 7.838 1.00 0.00 N ATOM 128 CA GLY A 9 3.883 -14.437 7.722 1.00 0.00 C ATOM 129 C GLY A 9 5.377 -14.185 7.628 1.00 0.00 C ATOM 130 O GLY A 9 5.980 -13.662 8.568 1.00 0.00 O ATOM 0 H GLY A 9 3.373 -12.633 8.651 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.675 -15.070 8.585 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.550 -14.982 6.839 1.00 0.00 H new ATOM 134 N GLU A 10 5.974 -14.554 6.494 1.00 0.00 N ATOM 135 CA GLU A 10 7.408 -14.360 6.281 1.00 0.00 C ATOM 136 C GLU A 10 7.677 -13.482 5.056 1.00 0.00 C ATOM 137 O GLU A 10 6.842 -13.387 4.153 1.00 0.00 O ATOM 138 CB GLU A 10 8.116 -15.713 6.127 1.00 0.00 C ATOM 139 CG GLU A 10 7.491 -16.629 5.081 1.00 0.00 C ATOM 140 CD GLU A 10 6.608 -17.700 5.693 1.00 0.00 C ATOM 141 OE1 GLU A 10 5.406 -17.429 5.906 1.00 0.00 O ATOM 142 OE2 GLU A 10 7.117 -18.808 5.960 1.00 0.00 O ATOM 0 H GLU A 10 5.487 -14.988 5.710 1.00 0.00 H new ATOM 0 HA GLU A 10 7.807 -13.849 7.157 1.00 0.00 H new ATOM 0 HB2 GLU A 10 9.159 -15.537 5.863 1.00 0.00 H new ATOM 0 HB3 GLU A 10 8.113 -16.224 7.090 1.00 0.00 H new ATOM 0 HG2 GLU A 10 6.901 -16.031 4.386 1.00 0.00 H new ATOM 0 HG3 GLU A 10 8.282 -17.104 4.501 1.00 0.00 H new ATOM 149 N GLU A 11 8.860 -12.853 5.032 1.00 0.00 N ATOM 150 CA GLU A 11 9.275 -11.988 3.920 1.00 0.00 C ATOM 151 C GLU A 11 8.477 -10.680 3.872 1.00 0.00 C ATOM 152 O GLU A 11 7.451 -10.535 4.537 1.00 0.00 O ATOM 153 CB GLU A 11 9.134 -12.728 2.583 1.00 0.00 C ATOM 154 CG GLU A 11 10.433 -12.832 1.797 1.00 0.00 C ATOM 155 CD GLU A 11 10.385 -12.074 0.483 1.00 0.00 C ATOM 156 OE1 GLU A 11 9.554 -12.431 -0.379 1.00 0.00 O ATOM 157 OE2 GLU A 11 11.178 -11.124 0.317 1.00 0.00 O ATOM 0 H GLU A 11 9.552 -12.929 5.778 1.00 0.00 H new ATOM 0 HA GLU A 11 10.321 -11.733 4.090 1.00 0.00 H new ATOM 0 HB2 GLU A 11 8.754 -13.732 2.773 1.00 0.00 H new ATOM 0 HB3 GLU A 11 8.391 -12.216 1.972 1.00 0.00 H new ATOM 0 HG2 GLU A 11 11.252 -12.447 2.404 1.00 0.00 H new ATOM 0 HG3 GLU A 11 10.650 -13.882 1.599 1.00 0.00 H new ATOM 164 N THR A 12 8.965 -9.736 3.062 1.00 0.00 N ATOM 165 CA THR A 12 8.317 -8.435 2.890 1.00 0.00 C ATOM 166 C THR A 12 8.102 -8.152 1.402 1.00 0.00 C ATOM 167 O THR A 12 8.998 -8.385 0.589 1.00 0.00 O ATOM 168 CB THR A 12 9.152 -7.317 3.528 1.00 0.00 C ATOM 169 OG1 THR A 12 9.744 -7.750 4.743 1.00 0.00 O ATOM 170 CG2 THR A 12 8.347 -6.071 3.832 1.00 0.00 C ATOM 0 H THR A 12 9.815 -9.852 2.511 1.00 0.00 H new ATOM 0 HA THR A 12 7.350 -8.463 3.392 1.00 0.00 H new ATOM 0 HB THR A 12 9.913 -7.073 2.787 1.00 0.00 H new ATOM 0 HG1 THR A 12 10.272 -7.020 5.128 1.00 0.00 H new ATOM 0 HG21 THR A 12 8.996 -5.319 4.281 1.00 0.00 H new ATOM 0 HG22 THR A 12 7.922 -5.678 2.908 1.00 0.00 H new ATOM 0 HG23 THR A 12 7.543 -6.318 4.525 1.00 0.00 H new ATOM 178 N SER A 13 6.913 -7.663 1.048 1.00 0.00 N ATOM 179 CA SER A 13 6.592 -7.370 -0.348 1.00 0.00 C ATOM 180 C SER A 13 6.339 -5.882 -0.562 1.00 0.00 C ATOM 181 O SER A 13 6.081 -5.140 0.386 1.00 0.00 O ATOM 182 CB SER A 13 5.360 -8.170 -0.787 1.00 0.00 C ATOM 183 OG SER A 13 5.731 -9.422 -1.339 1.00 0.00 O ATOM 0 H SER A 13 6.160 -7.462 1.706 1.00 0.00 H new ATOM 0 HA SER A 13 7.451 -7.661 -0.953 1.00 0.00 H new ATOM 0 HB2 SER A 13 4.702 -8.327 0.068 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.795 -7.598 -1.523 1.00 0.00 H new ATOM 0 HG SER A 13 4.926 -9.912 -1.609 1.00 0.00 H new ATOM 189 N GLU A 14 6.400 -5.455 -1.821 1.00 0.00 N ATOM 190 CA GLU A 14 6.160 -4.061 -2.169 1.00 0.00 C ATOM 191 C GLU A 14 4.786 -3.918 -2.809 1.00 0.00 C ATOM 192 O GLU A 14 4.496 -4.553 -3.826 1.00 0.00 O ATOM 193 CB GLU A 14 7.243 -3.544 -3.118 1.00 0.00 C ATOM 194 CG GLU A 14 8.658 -3.877 -2.670 1.00 0.00 C ATOM 195 CD GLU A 14 9.511 -2.641 -2.461 1.00 0.00 C ATOM 196 OE1 GLU A 14 9.873 -1.991 -3.465 1.00 0.00 O ATOM 197 OE2 GLU A 14 9.817 -2.322 -1.293 1.00 0.00 O ATOM 0 H GLU A 14 6.614 -6.057 -2.616 1.00 0.00 H new ATOM 0 HA GLU A 14 6.194 -3.464 -1.258 1.00 0.00 H new ATOM 0 HB2 GLU A 14 7.076 -3.966 -4.109 1.00 0.00 H new ATOM 0 HB3 GLU A 14 7.146 -2.462 -3.211 1.00 0.00 H new ATOM 0 HG2 GLU A 14 8.616 -4.446 -1.741 1.00 0.00 H new ATOM 0 HG3 GLU A 14 9.130 -4.517 -3.415 1.00 0.00 H new ATOM 204 N VAL A 15 3.942 -3.092 -2.203 1.00 0.00 N ATOM 205 CA VAL A 15 2.591 -2.871 -2.704 1.00 0.00 C ATOM 206 C VAL A 15 2.277 -1.382 -2.770 1.00 0.00 C ATOM 207 O VAL A 15 2.812 -0.588 -1.993 1.00 0.00 O ATOM 208 CB VAL A 15 1.539 -3.582 -1.821 1.00 0.00 C ATOM 209 CG1 VAL A 15 0.125 -3.295 -2.311 1.00 0.00 C ATOM 210 CG2 VAL A 15 1.794 -5.082 -1.786 1.00 0.00 C ATOM 0 H VAL A 15 4.170 -2.563 -1.361 1.00 0.00 H new ATOM 0 HA VAL A 15 2.544 -3.293 -3.708 1.00 0.00 H new ATOM 0 HB VAL A 15 1.632 -3.189 -0.809 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -0.593 -3.808 -1.671 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -0.061 -2.222 -2.277 1.00 0.00 H new ATOM 0 HG13 VAL A 15 0.016 -3.650 -3.336 1.00 0.00 H new ATOM 0 HG21 VAL A 15 1.043 -5.564 -1.160 1.00 0.00 H new ATOM 0 HG22 VAL A 15 1.736 -5.485 -2.797 1.00 0.00 H new ATOM 0 HG23 VAL A 15 2.786 -5.273 -1.376 1.00 0.00 H new ATOM 220 N ALA A 16 1.404 -1.007 -3.697 1.00 0.00 N ATOM 221 CA ALA A 16 1.021 0.384 -3.856 1.00 0.00 C ATOM 222 C ALA A 16 -0.099 0.744 -2.889 1.00 0.00 C ATOM 223 O ALA A 16 -0.916 -0.105 -2.526 1.00 0.00 O ATOM 224 CB ALA A 16 0.614 0.660 -5.292 1.00 0.00 C ATOM 0 H ALA A 16 0.950 -1.648 -4.348 1.00 0.00 H new ATOM 0 HA ALA A 16 1.881 1.012 -3.622 1.00 0.00 H new ATOM 0 HB1 ALA A 16 0.330 1.707 -5.395 1.00 0.00 H new ATOM 0 HB2 ALA A 16 1.452 0.445 -5.955 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -0.232 0.027 -5.559 1.00 0.00 H new ATOM 230 N VAL A 17 -0.121 1.999 -2.462 1.00 0.00 N ATOM 231 CA VAL A 17 -1.129 2.471 -1.512 1.00 0.00 C ATOM 232 C VAL A 17 -2.048 3.520 -2.132 1.00 0.00 C ATOM 233 O VAL A 17 -1.763 4.062 -3.202 1.00 0.00 O ATOM 234 CB VAL A 17 -0.478 3.070 -0.243 1.00 0.00 C ATOM 235 CG1 VAL A 17 0.150 1.977 0.612 1.00 0.00 C ATOM 236 CG2 VAL A 17 0.554 4.130 -0.612 1.00 0.00 C ATOM 0 H VAL A 17 0.546 2.712 -2.756 1.00 0.00 H new ATOM 0 HA VAL A 17 -1.719 1.596 -1.239 1.00 0.00 H new ATOM 0 HB VAL A 17 -1.261 3.550 0.344 1.00 0.00 H new ATOM 0 HG11 VAL A 17 0.601 2.423 1.498 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -0.618 1.265 0.915 1.00 0.00 H new ATOM 0 HG13 VAL A 17 0.917 1.460 0.036 1.00 0.00 H new ATOM 0 HG21 VAL A 17 0.998 4.537 0.296 1.00 0.00 H new ATOM 0 HG22 VAL A 17 1.333 3.680 -1.227 1.00 0.00 H new ATOM 0 HG23 VAL A 17 0.069 4.932 -1.169 1.00 0.00 H new ATOM 246 N ASP A 18 -3.161 3.784 -1.446 1.00 0.00 N ATOM 247 CA ASP A 18 -4.150 4.756 -1.902 1.00 0.00 C ATOM 248 C ASP A 18 -4.105 6.030 -1.048 1.00 0.00 C ATOM 249 O ASP A 18 -4.381 7.124 -1.543 1.00 0.00 O ATOM 250 CB ASP A 18 -5.551 4.132 -1.861 1.00 0.00 C ATOM 251 CG ASP A 18 -5.775 3.110 -2.965 1.00 0.00 C ATOM 252 OD1 ASP A 18 -4.842 2.332 -3.262 1.00 0.00 O ATOM 253 OD2 ASP A 18 -6.890 3.081 -3.529 1.00 0.00 O ATOM 0 H ASP A 18 -3.400 3.332 -0.563 1.00 0.00 H new ATOM 0 HA ASP A 18 -3.913 5.034 -2.929 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -5.702 3.653 -0.893 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -6.298 4.921 -1.946 1.00 0.00 H new ATOM 258 N ASP A 19 -3.754 5.879 0.236 1.00 0.00 N ATOM 259 CA ASP A 19 -3.670 7.019 1.159 1.00 0.00 C ATOM 260 C ASP A 19 -2.593 8.027 0.736 1.00 0.00 C ATOM 261 O ASP A 19 -2.639 9.189 1.142 1.00 0.00 O ATOM 262 CB ASP A 19 -3.384 6.528 2.582 1.00 0.00 C ATOM 263 CG ASP A 19 -4.287 7.178 3.614 1.00 0.00 C ATOM 264 OD1 ASP A 19 -3.986 8.316 4.033 1.00 0.00 O ATOM 265 OD2 ASP A 19 -5.292 6.548 4.006 1.00 0.00 O ATOM 0 H ASP A 19 -3.524 4.980 0.659 1.00 0.00 H new ATOM 0 HA ASP A 19 -4.633 7.528 1.130 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -3.512 5.446 2.622 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -2.344 6.736 2.832 1.00 0.00 H new ATOM 270 N ASP A 20 -1.625 7.574 -0.069 1.00 0.00 N ATOM 271 CA ASP A 20 -0.531 8.430 -0.543 1.00 0.00 C ATOM 272 C ASP A 20 -1.040 9.773 -1.087 1.00 0.00 C ATOM 273 O ASP A 20 -0.461 10.820 -0.792 1.00 0.00 O ATOM 274 CB ASP A 20 0.304 7.697 -1.608 1.00 0.00 C ATOM 275 CG ASP A 20 -0.497 7.275 -2.833 1.00 0.00 C ATOM 276 OD1 ASP A 20 -1.608 6.733 -2.665 1.00 0.00 O ATOM 277 OD2 ASP A 20 -0.001 7.473 -3.963 1.00 0.00 O ATOM 0 H ASP A 20 -1.577 6.613 -0.408 1.00 0.00 H new ATOM 0 HA ASP A 20 0.103 8.650 0.316 1.00 0.00 H new ATOM 0 HB2 ASP A 20 1.121 8.345 -1.925 1.00 0.00 H new ATOM 0 HB3 ASP A 20 0.755 6.813 -1.158 1.00 0.00 H new ATOM 282 N GLY A 21 -2.124 9.746 -1.871 1.00 0.00 N ATOM 283 CA GLY A 21 -2.675 10.983 -2.415 1.00 0.00 C ATOM 284 C GLY A 21 -2.100 11.379 -3.767 1.00 0.00 C ATOM 285 O GLY A 21 -2.605 12.300 -4.415 1.00 0.00 O ATOM 0 H GLY A 21 -2.625 8.898 -2.136 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -3.756 10.876 -2.509 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -2.496 11.791 -1.705 1.00 0.00 H new ATOM 289 N THR A 22 -1.043 10.697 -4.182 1.00 0.00 N ATOM 290 CA THR A 22 -0.382 10.985 -5.456 1.00 0.00 C ATOM 291 C THR A 22 -1.058 10.240 -6.613 1.00 0.00 C ATOM 292 O THR A 22 -2.037 9.519 -6.414 1.00 0.00 O ATOM 293 CB THR A 22 1.113 10.615 -5.392 1.00 0.00 C ATOM 294 OG1 THR A 22 1.372 9.664 -4.370 1.00 0.00 O ATOM 295 CG2 THR A 22 2.017 11.802 -5.137 1.00 0.00 C ATOM 0 H THR A 22 -0.619 9.934 -3.654 1.00 0.00 H new ATOM 0 HA THR A 22 -0.472 12.056 -5.638 1.00 0.00 H new ATOM 0 HB THR A 22 1.334 10.203 -6.377 1.00 0.00 H new ATOM 0 HG1 THR A 22 0.827 8.864 -4.522 1.00 0.00 H new ATOM 0 HG21 THR A 22 3.054 11.469 -5.104 1.00 0.00 H new ATOM 0 HG22 THR A 22 1.895 12.531 -5.938 1.00 0.00 H new ATOM 0 HG23 THR A 22 1.753 12.262 -4.185 1.00 0.00 H new ATOM 303 N TYR A 23 -0.533 10.437 -7.825 1.00 0.00 N ATOM 304 CA TYR A 23 -1.079 9.805 -9.030 1.00 0.00 C ATOM 305 C TYR A 23 -1.140 8.282 -8.893 1.00 0.00 C ATOM 306 O TYR A 23 -2.026 7.641 -9.461 1.00 0.00 O ATOM 307 CB TYR A 23 -0.254 10.189 -10.263 1.00 0.00 C ATOM 308 CG TYR A 23 -1.008 11.048 -11.257 1.00 0.00 C ATOM 309 CD1 TYR A 23 -2.231 10.635 -11.776 1.00 0.00 C ATOM 310 CD2 TYR A 23 -0.500 12.273 -11.673 1.00 0.00 C ATOM 311 CE1 TYR A 23 -2.922 11.416 -12.682 1.00 0.00 C ATOM 312 CE2 TYR A 23 -1.187 13.059 -12.579 1.00 0.00 C ATOM 313 CZ TYR A 23 -2.397 12.628 -13.079 1.00 0.00 C ATOM 314 OH TYR A 23 -3.083 13.408 -13.981 1.00 0.00 O ATOM 0 H TYR A 23 0.276 11.034 -7.999 1.00 0.00 H new ATOM 0 HA TYR A 23 -2.098 10.172 -9.155 1.00 0.00 H new ATOM 0 HB2 TYR A 23 0.640 10.723 -9.939 1.00 0.00 H new ATOM 0 HB3 TYR A 23 0.081 9.280 -10.763 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -2.647 9.688 -11.465 1.00 0.00 H new ATOM 0 HD2 TYR A 23 0.447 12.616 -11.282 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -3.869 11.079 -13.078 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -0.777 14.007 -12.894 1.00 0.00 H new ATOM 0 HH TYR A 23 -2.577 14.229 -14.154 1.00 0.00 H new ATOM 324 N ALA A 24 -0.197 7.707 -8.142 1.00 0.00 N ATOM 325 CA ALA A 24 -0.158 6.259 -7.935 1.00 0.00 C ATOM 326 C ALA A 24 -1.489 5.743 -7.379 1.00 0.00 C ATOM 327 O ALA A 24 -1.925 4.647 -7.725 1.00 0.00 O ATOM 328 CB ALA A 24 0.986 5.887 -7.004 1.00 0.00 C ATOM 0 H ALA A 24 0.547 8.221 -7.669 1.00 0.00 H new ATOM 0 HA ALA A 24 0.008 5.785 -8.902 1.00 0.00 H new ATOM 0 HB1 ALA A 24 1.001 4.807 -6.860 1.00 0.00 H new ATOM 0 HB2 ALA A 24 1.931 6.208 -7.442 1.00 0.00 H new ATOM 0 HB3 ALA A 24 0.847 6.379 -6.042 1.00 0.00 H new ATOM 334 N ASP A 25 -2.136 6.541 -6.526 1.00 0.00 N ATOM 335 CA ASP A 25 -3.424 6.165 -5.937 1.00 0.00 C ATOM 336 C ASP A 25 -4.496 5.989 -7.017 1.00 0.00 C ATOM 337 O ASP A 25 -5.252 5.016 -7.000 1.00 0.00 O ATOM 338 CB ASP A 25 -3.861 7.243 -4.935 1.00 0.00 C ATOM 339 CG ASP A 25 -5.304 7.104 -4.468 1.00 0.00 C ATOM 340 OD1 ASP A 25 -5.806 5.962 -4.386 1.00 0.00 O ATOM 341 OD2 ASP A 25 -5.932 8.145 -4.177 1.00 0.00 O ATOM 0 H ASP A 25 -1.789 7.452 -6.227 1.00 0.00 H new ATOM 0 HA ASP A 25 -3.305 5.211 -5.423 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -3.203 7.206 -4.067 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -3.730 8.224 -5.392 1.00 0.00 H new ATOM 346 N LEU A 26 -4.548 6.934 -7.956 1.00 0.00 N ATOM 347 CA LEU A 26 -5.523 6.890 -9.045 1.00 0.00 C ATOM 348 C LEU A 26 -5.291 5.684 -9.952 1.00 0.00 C ATOM 349 O LEU A 26 -6.234 4.966 -10.292 1.00 0.00 O ATOM 350 CB LEU A 26 -5.462 8.185 -9.866 1.00 0.00 C ATOM 351 CG LEU A 26 -6.784 8.622 -10.509 1.00 0.00 C ATOM 352 CD1 LEU A 26 -7.207 7.642 -11.595 1.00 0.00 C ATOM 353 CD2 LEU A 26 -7.876 8.760 -9.456 1.00 0.00 C ATOM 0 H LEU A 26 -3.925 7.741 -7.984 1.00 0.00 H new ATOM 0 HA LEU A 26 -6.514 6.793 -8.601 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -5.110 8.988 -9.219 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -4.719 8.061 -10.654 1.00 0.00 H new ATOM 0 HG LEU A 26 -6.630 9.597 -10.971 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -8.147 7.972 -12.037 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -6.438 7.600 -12.367 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -7.339 6.651 -11.160 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -8.805 9.071 -9.934 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -8.026 7.801 -8.960 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -7.579 9.507 -8.720 1.00 0.00 H new ATOM 365 N VAL A 27 -4.033 5.459 -10.335 1.00 0.00 N ATOM 366 CA VAL A 27 -3.691 4.327 -11.201 1.00 0.00 C ATOM 367 C VAL A 27 -3.895 2.997 -10.472 1.00 0.00 C ATOM 368 O VAL A 27 -4.260 1.995 -11.089 1.00 0.00 O ATOM 369 CB VAL A 27 -2.245 4.412 -11.747 1.00 0.00 C ATOM 370 CG1 VAL A 27 -2.078 5.640 -12.631 1.00 0.00 C ATOM 371 CG2 VAL A 27 -1.225 4.422 -10.618 1.00 0.00 C ATOM 0 H VAL A 27 -3.240 6.039 -10.063 1.00 0.00 H new ATOM 0 HA VAL A 27 -4.368 4.377 -12.054 1.00 0.00 H new ATOM 0 HB VAL A 27 -2.064 3.522 -12.350 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -1.055 5.682 -13.005 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -2.770 5.580 -13.471 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -2.289 6.538 -12.050 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -0.220 4.482 -11.036 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -1.403 5.284 -9.975 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -1.320 3.507 -10.033 1.00 0.00 H new ATOM 381 N ARG A 28 -3.671 3.000 -9.155 1.00 0.00 N ATOM 382 CA ARG A 28 -3.847 1.799 -8.339 1.00 0.00 C ATOM 383 C ARG A 28 -5.303 1.337 -8.351 1.00 0.00 C ATOM 384 O ARG A 28 -5.575 0.137 -8.336 1.00 0.00 O ATOM 385 CB ARG A 28 -3.383 2.050 -6.902 1.00 0.00 C ATOM 386 CG ARG A 28 -2.011 1.471 -6.599 1.00 0.00 C ATOM 387 CD ARG A 28 -0.961 1.960 -7.589 1.00 0.00 C ATOM 388 NE ARG A 28 -0.208 0.859 -8.194 1.00 0.00 N ATOM 389 CZ ARG A 28 0.909 1.021 -8.910 1.00 0.00 C ATOM 390 NH1 ARG A 28 1.405 2.238 -9.123 1.00 0.00 N ATOM 391 NH2 ARG A 28 1.533 -0.037 -9.416 1.00 0.00 N ATOM 0 H ARG A 28 -3.367 3.822 -8.632 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.234 1.008 -8.771 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -3.365 3.124 -6.717 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -4.110 1.620 -6.213 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -1.714 1.748 -5.587 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -2.061 0.383 -6.629 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -1.448 2.538 -8.374 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -0.270 2.632 -7.080 1.00 0.00 H new ATOM 0 HE ARG A 28 -0.558 -0.090 -8.061 1.00 0.00 H new ATOM 0 HH11 ARG A 28 0.932 3.056 -8.739 1.00 0.00 H new ATOM 0 HH12 ARG A 28 2.258 2.352 -9.671 1.00 0.00 H new ATOM 0 HH21 ARG A 28 1.160 -0.973 -9.258 1.00 0.00 H new ATOM 0 HH22 ARG A 28 2.385 0.087 -9.962 1.00 0.00 H new ATOM 405 N ALA A 29 -6.234 2.295 -8.383 1.00 0.00 N ATOM 406 CA ALA A 29 -7.666 1.984 -8.407 1.00 0.00 C ATOM 407 C ALA A 29 -8.028 1.066 -9.581 1.00 0.00 C ATOM 408 O ALA A 29 -9.019 0.339 -9.515 1.00 0.00 O ATOM 409 CB ALA A 29 -8.491 3.263 -8.457 1.00 0.00 C ATOM 0 H ALA A 29 -6.021 3.293 -8.393 1.00 0.00 H new ATOM 0 HA ALA A 29 -7.901 1.450 -7.486 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -9.551 3.012 -8.474 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -8.276 3.869 -7.577 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -8.237 3.825 -9.356 1.00 0.00 H new ATOM 415 N VAL A 30 -7.219 1.090 -10.648 1.00 0.00 N ATOM 416 CA VAL A 30 -7.466 0.238 -11.814 1.00 0.00 C ATOM 417 C VAL A 30 -6.954 -1.193 -11.577 1.00 0.00 C ATOM 418 O VAL A 30 -7.055 -2.045 -12.463 1.00 0.00 O ATOM 419 CB VAL A 30 -6.798 0.810 -13.087 1.00 0.00 C ATOM 420 CG1 VAL A 30 -7.257 0.055 -14.329 1.00 0.00 C ATOM 421 CG2 VAL A 30 -7.100 2.294 -13.227 1.00 0.00 C ATOM 0 H VAL A 30 -6.395 1.686 -10.726 1.00 0.00 H new ATOM 0 HA VAL A 30 -8.546 0.214 -11.961 1.00 0.00 H new ATOM 0 HB VAL A 30 -5.720 0.682 -12.990 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -6.773 0.476 -15.210 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -6.988 -0.997 -14.235 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -8.338 0.145 -14.431 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -6.622 2.679 -14.128 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -8.178 2.441 -13.297 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -6.717 2.827 -12.357 1.00 0.00 H new ATOM 431 N ASP A 31 -6.426 -1.460 -10.369 1.00 0.00 N ATOM 432 CA ASP A 31 -5.925 -2.782 -10.010 1.00 0.00 C ATOM 433 C ASP A 31 -4.916 -3.310 -11.037 1.00 0.00 C ATOM 434 O ASP A 31 -5.193 -4.264 -11.769 1.00 0.00 O ATOM 435 CB ASP A 31 -7.099 -3.755 -9.832 1.00 0.00 C ATOM 436 CG ASP A 31 -6.725 -4.983 -9.024 1.00 0.00 C ATOM 437 OD1 ASP A 31 -5.681 -5.599 -9.322 1.00 0.00 O ATOM 438 OD2 ASP A 31 -7.483 -5.337 -8.098 1.00 0.00 O ATOM 0 H ASP A 31 -6.339 -0.767 -9.626 1.00 0.00 H new ATOM 0 HA ASP A 31 -5.392 -2.697 -9.063 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -7.922 -3.238 -9.339 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -7.459 -4.066 -10.813 1.00 0.00 H new ATOM 443 N LEU A 32 -3.741 -2.684 -11.087 1.00 0.00 N ATOM 444 CA LEU A 32 -2.695 -3.101 -12.018 1.00 0.00 C ATOM 445 C LEU A 32 -1.533 -3.771 -11.273 1.00 0.00 C ATOM 446 O LEU A 32 -0.364 -3.572 -11.619 1.00 0.00 O ATOM 447 CB LEU A 32 -2.192 -1.900 -12.827 1.00 0.00 C ATOM 448 CG LEU A 32 -2.823 -1.743 -14.212 1.00 0.00 C ATOM 449 CD1 LEU A 32 -4.107 -0.933 -14.125 1.00 0.00 C ATOM 450 CD2 LEU A 32 -1.843 -1.091 -15.179 1.00 0.00 C ATOM 0 H LEU A 32 -3.491 -1.891 -10.497 1.00 0.00 H new ATOM 0 HA LEU A 32 -3.122 -3.831 -12.705 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -2.379 -0.992 -12.254 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -1.112 -1.987 -12.944 1.00 0.00 H new ATOM 0 HG LEU A 32 -3.067 -2.735 -14.591 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -4.541 -0.832 -15.120 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -4.814 -1.442 -13.470 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -3.887 0.056 -13.723 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -2.311 -0.989 -16.158 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -1.564 -0.106 -14.805 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -0.951 -1.711 -15.267 1.00 0.00 H new ATOM 462 N SER A 33 -1.860 -4.566 -10.249 1.00 0.00 N ATOM 463 CA SER A 33 -0.847 -5.266 -9.458 1.00 0.00 C ATOM 464 C SER A 33 -0.982 -6.781 -9.615 1.00 0.00 C ATOM 465 O SER A 33 -2.079 -7.325 -9.491 1.00 0.00 O ATOM 466 CB SER A 33 -0.963 -4.887 -7.976 1.00 0.00 C ATOM 467 OG SER A 33 -2.299 -4.561 -7.625 1.00 0.00 O ATOM 0 H SER A 33 -2.819 -4.740 -9.950 1.00 0.00 H new ATOM 0 HA SER A 33 0.132 -4.962 -9.827 1.00 0.00 H new ATOM 0 HB2 SER A 33 -0.616 -5.716 -7.359 1.00 0.00 H new ATOM 0 HB3 SER A 33 -0.313 -4.038 -7.765 1.00 0.00 H new ATOM 0 HG SER A 33 -2.339 -4.326 -6.674 1.00 0.00 H new ATOM 473 N PRO A 34 0.136 -7.489 -9.883 1.00 0.00 N ATOM 474 CA PRO A 34 0.131 -8.951 -10.049 1.00 0.00 C ATOM 475 C PRO A 34 -0.212 -9.699 -8.755 1.00 0.00 C ATOM 476 O PRO A 34 -0.819 -10.771 -8.795 1.00 0.00 O ATOM 477 CB PRO A 34 1.566 -9.270 -10.484 1.00 0.00 C ATOM 478 CG PRO A 34 2.381 -8.132 -9.975 1.00 0.00 C ATOM 479 CD PRO A 34 1.491 -6.923 -10.041 1.00 0.00 C ATOM 0 HA PRO A 34 -0.629 -9.267 -10.763 1.00 0.00 H new ATOM 0 HB2 PRO A 34 1.905 -10.217 -10.065 1.00 0.00 H new ATOM 0 HB3 PRO A 34 1.641 -9.356 -11.568 1.00 0.00 H new ATOM 0 HG2 PRO A 34 2.714 -8.316 -8.953 1.00 0.00 H new ATOM 0 HG3 PRO A 34 3.276 -7.991 -10.581 1.00 0.00 H new ATOM 0 HD2 PRO A 34 1.723 -6.209 -9.251 1.00 0.00 H new ATOM 0 HD3 PRO A 34 1.599 -6.396 -10.989 1.00 0.00 H new ATOM 487 N HIS A 35 0.181 -9.130 -7.612 1.00 0.00 N ATOM 488 CA HIS A 35 -0.084 -9.748 -6.312 1.00 0.00 C ATOM 489 C HIS A 35 -1.524 -9.499 -5.862 1.00 0.00 C ATOM 490 O HIS A 35 -2.183 -10.407 -5.353 1.00 0.00 O ATOM 491 CB HIS A 35 0.891 -9.218 -5.255 1.00 0.00 C ATOM 492 CG HIS A 35 1.963 -10.199 -4.883 1.00 0.00 C ATOM 493 ND1 HIS A 35 3.187 -9.820 -4.373 1.00 0.00 N ATOM 494 CD2 HIS A 35 1.987 -11.552 -4.949 1.00 0.00 C ATOM 495 CE1 HIS A 35 3.919 -10.897 -4.146 1.00 0.00 C ATOM 496 NE2 HIS A 35 3.213 -11.961 -4.486 1.00 0.00 N ATOM 0 H HIS A 35 0.683 -8.244 -7.562 1.00 0.00 H new ATOM 0 HA HIS A 35 0.060 -10.823 -6.423 1.00 0.00 H new ATOM 0 HB2 HIS A 35 1.358 -8.306 -5.628 1.00 0.00 H new ATOM 0 HB3 HIS A 35 0.331 -8.947 -4.360 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.190 -12.190 -5.301 1.00 0.00 H new ATOM 0 HE1 HIS A 35 4.924 -10.906 -3.750 1.00 0.00 H new ATOM 0 HE2 HIS A 35 3.528 -12.929 -4.416 1.00 0.00 H new ATOM 505 N GLU A 36 -2.001 -8.266 -6.055 1.00 0.00 N ATOM 506 CA GLU A 36 -3.359 -7.885 -5.678 1.00 0.00 C ATOM 507 C GLU A 36 -3.624 -8.155 -4.196 1.00 0.00 C ATOM 508 O GLU A 36 -4.186 -9.192 -3.833 1.00 0.00 O ATOM 509 CB GLU A 36 -4.377 -8.629 -6.543 1.00 0.00 C ATOM 510 CG GLU A 36 -4.869 -7.823 -7.731 1.00 0.00 C ATOM 511 CD GLU A 36 -5.369 -8.699 -8.863 1.00 0.00 C ATOM 512 OE1 GLU A 36 -4.528 -9.316 -9.551 1.00 0.00 O ATOM 513 OE2 GLU A 36 -6.601 -8.770 -9.061 1.00 0.00 O ATOM 0 H GLU A 36 -1.459 -7.511 -6.474 1.00 0.00 H new ATOM 0 HA GLU A 36 -3.465 -6.813 -5.846 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -3.928 -9.554 -6.903 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -5.231 -8.908 -5.926 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -5.671 -7.160 -7.408 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -4.060 -7.190 -8.096 1.00 0.00 H new ATOM 520 N VAL A 37 -3.217 -7.214 -3.341 1.00 0.00 N ATOM 521 CA VAL A 37 -3.417 -7.355 -1.900 1.00 0.00 C ATOM 522 C VAL A 37 -4.151 -6.146 -1.322 1.00 0.00 C ATOM 523 O VAL A 37 -4.125 -5.057 -1.899 1.00 0.00 O ATOM 524 CB VAL A 37 -2.081 -7.558 -1.153 1.00 0.00 C ATOM 525 CG1 VAL A 37 -1.479 -8.910 -1.502 1.00 0.00 C ATOM 526 CG2 VAL A 37 -1.099 -6.437 -1.466 1.00 0.00 C ATOM 0 H VAL A 37 -2.750 -6.352 -3.621 1.00 0.00 H new ATOM 0 HA VAL A 37 -4.030 -8.244 -1.754 1.00 0.00 H new ATOM 0 HB VAL A 37 -2.285 -7.533 -0.083 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -0.538 -9.038 -0.968 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -2.171 -9.702 -1.214 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -1.297 -8.961 -2.575 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -0.168 -6.608 -0.926 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -0.899 -6.417 -2.537 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -1.527 -5.482 -1.159 1.00 0.00 H new ATOM 536 N THR A 38 -4.806 -6.347 -0.179 1.00 0.00 N ATOM 537 CA THR A 38 -5.552 -5.277 0.478 1.00 0.00 C ATOM 538 C THR A 38 -4.621 -4.433 1.343 1.00 0.00 C ATOM 539 O THR A 38 -4.033 -4.931 2.306 1.00 0.00 O ATOM 540 CB THR A 38 -6.681 -5.864 1.331 1.00 0.00 C ATOM 541 OG1 THR A 38 -7.430 -6.812 0.589 1.00 0.00 O ATOM 542 CG2 THR A 38 -7.650 -4.823 1.851 1.00 0.00 C ATOM 0 H THR A 38 -4.834 -7.241 0.310 1.00 0.00 H new ATOM 0 HA THR A 38 -5.989 -4.637 -0.289 1.00 0.00 H new ATOM 0 HB THR A 38 -6.183 -6.328 2.182 1.00 0.00 H new ATOM 0 HG1 THR A 38 -8.145 -7.177 1.151 1.00 0.00 H new ATOM 0 HG21 THR A 38 -8.422 -5.310 2.446 1.00 0.00 H new ATOM 0 HG22 THR A 38 -7.114 -4.104 2.470 1.00 0.00 H new ATOM 0 HG23 THR A 38 -8.112 -4.304 1.011 1.00 0.00 H new ATOM 550 N VAL A 39 -4.488 -3.158 0.986 1.00 0.00 N ATOM 551 CA VAL A 39 -3.621 -2.239 1.715 1.00 0.00 C ATOM 552 C VAL A 39 -4.433 -1.196 2.485 1.00 0.00 C ATOM 553 O VAL A 39 -5.265 -0.492 1.909 1.00 0.00 O ATOM 554 CB VAL A 39 -2.626 -1.535 0.758 1.00 0.00 C ATOM 555 CG1 VAL A 39 -3.357 -0.737 -0.315 1.00 0.00 C ATOM 556 CG2 VAL A 39 -1.668 -0.643 1.532 1.00 0.00 C ATOM 0 H VAL A 39 -4.972 -2.737 0.193 1.00 0.00 H new ATOM 0 HA VAL A 39 -3.055 -2.832 2.434 1.00 0.00 H new ATOM 0 HB VAL A 39 -2.045 -2.310 0.259 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -2.630 -0.256 -0.969 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -3.986 -1.407 -0.902 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -3.979 0.023 0.157 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -0.980 -0.160 0.838 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -2.234 0.117 2.071 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -1.103 -1.246 2.243 1.00 0.00 H new ATOM 566 N LEU A 40 -4.184 -1.107 3.793 1.00 0.00 N ATOM 567 CA LEU A 40 -4.889 -0.152 4.646 1.00 0.00 C ATOM 568 C LEU A 40 -3.903 0.779 5.348 1.00 0.00 C ATOM 569 O LEU A 40 -2.955 0.322 5.987 1.00 0.00 O ATOM 570 CB LEU A 40 -5.748 -0.894 5.677 1.00 0.00 C ATOM 571 CG LEU A 40 -4.978 -1.834 6.614 1.00 0.00 C ATOM 572 CD1 LEU A 40 -5.239 -1.472 8.068 1.00 0.00 C ATOM 573 CD2 LEU A 40 -5.355 -3.284 6.346 1.00 0.00 C ATOM 0 H LEU A 40 -3.500 -1.684 4.283 1.00 0.00 H new ATOM 0 HA LEU A 40 -5.541 0.454 4.016 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -6.278 -0.158 6.282 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -6.503 -1.474 5.147 1.00 0.00 H new ATOM 0 HG LEU A 40 -3.912 -1.716 6.418 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -4.684 -2.150 8.717 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -4.915 -0.448 8.252 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -6.305 -1.559 8.279 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -4.799 -3.935 7.020 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -6.424 -3.419 6.511 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -5.113 -3.538 5.314 1.00 0.00 H new ATOM 585 N VAL A 41 -4.139 2.086 5.225 1.00 0.00 N ATOM 586 CA VAL A 41 -3.278 3.092 5.844 1.00 0.00 C ATOM 587 C VAL A 41 -4.087 3.986 6.781 1.00 0.00 C ATOM 588 O VAL A 41 -5.108 4.551 6.382 1.00 0.00 O ATOM 589 CB VAL A 41 -2.580 3.982 4.789 1.00 0.00 C ATOM 590 CG1 VAL A 41 -1.553 4.897 5.448 1.00 0.00 C ATOM 591 CG2 VAL A 41 -1.926 3.136 3.704 1.00 0.00 C ATOM 0 H VAL A 41 -4.923 2.473 4.700 1.00 0.00 H new ATOM 0 HA VAL A 41 -2.516 2.552 6.406 1.00 0.00 H new ATOM 0 HB VAL A 41 -3.342 4.603 4.319 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.074 5.514 4.688 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -2.051 5.539 6.175 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -0.799 4.293 5.953 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -1.443 3.788 2.976 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -1.181 2.480 4.154 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -2.685 2.534 3.205 1.00 0.00 H new ATOM 601 N ASP A 42 -3.626 4.111 8.022 1.00 0.00 N ATOM 602 CA ASP A 42 -4.308 4.941 9.010 1.00 0.00 C ATOM 603 C ASP A 42 -3.934 6.414 8.832 1.00 0.00 C ATOM 604 O ASP A 42 -2.753 6.766 8.809 1.00 0.00 O ATOM 605 CB ASP A 42 -3.993 4.467 10.438 1.00 0.00 C ATOM 606 CG ASP A 42 -2.516 4.187 10.674 1.00 0.00 C ATOM 607 OD1 ASP A 42 -2.074 3.051 10.394 1.00 0.00 O ATOM 608 OD2 ASP A 42 -1.805 5.099 11.147 1.00 0.00 O ATOM 0 H ASP A 42 -2.785 3.649 8.367 1.00 0.00 H new ATOM 0 HA ASP A 42 -5.382 4.841 8.851 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -4.328 5.225 11.146 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -4.564 3.562 10.646 1.00 0.00 H new ATOM 613 N GLY A 43 -4.952 7.266 8.697 1.00 0.00 N ATOM 614 CA GLY A 43 -4.721 8.692 8.515 1.00 0.00 C ATOM 615 C GLY A 43 -4.305 9.381 9.801 1.00 0.00 C ATOM 616 O GLY A 43 -5.147 9.915 10.527 1.00 0.00 O ATOM 0 H GLY A 43 -5.935 6.992 8.711 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -3.947 8.838 7.761 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -5.629 9.158 8.134 1.00 0.00 H new ATOM 620 N ARG A 44 -3.003 9.362 10.086 1.00 0.00 N ATOM 621 CA ARG A 44 -2.472 9.981 11.297 1.00 0.00 C ATOM 622 C ARG A 44 -1.566 11.163 10.963 1.00 0.00 C ATOM 623 O ARG A 44 -0.846 11.140 9.963 1.00 0.00 O ATOM 624 CB ARG A 44 -1.697 8.949 12.119 1.00 0.00 C ATOM 625 CG ARG A 44 -2.570 7.834 12.672 1.00 0.00 C ATOM 626 CD ARG A 44 -1.864 7.068 13.779 1.00 0.00 C ATOM 627 NE ARG A 44 -1.645 7.896 14.965 1.00 0.00 N ATOM 628 CZ ARG A 44 -1.188 7.429 16.126 1.00 0.00 C ATOM 629 NH1 ARG A 44 -0.904 6.136 16.268 1.00 0.00 N ATOM 630 NH2 ARG A 44 -1.014 8.256 17.151 1.00 0.00 N ATOM 0 H ARG A 44 -2.298 8.924 9.494 1.00 0.00 H new ATOM 0 HA ARG A 44 -3.314 10.352 11.881 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -0.916 8.513 11.496 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -1.200 9.455 12.947 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -3.499 8.255 13.056 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -2.838 7.148 11.868 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -2.457 6.195 14.051 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -0.906 6.701 13.411 1.00 0.00 H new ATOM 0 HE ARG A 44 -1.855 8.892 14.899 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -1.036 5.496 15.485 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -0.554 5.786 17.160 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -1.230 9.248 17.049 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -0.664 7.899 18.040 1.00 0.00 H new ATOM 644 N PRO A 45 -1.586 12.214 11.807 1.00 0.00 N ATOM 645 CA PRO A 45 -0.761 13.409 11.606 1.00 0.00 C ATOM 646 C PRO A 45 0.705 13.167 11.976 1.00 0.00 C ATOM 647 O PRO A 45 1.235 13.780 12.906 1.00 0.00 O ATOM 648 CB PRO A 45 -1.404 14.431 12.546 1.00 0.00 C ATOM 649 CG PRO A 45 -1.980 13.614 13.650 1.00 0.00 C ATOM 650 CD PRO A 45 -2.416 12.315 13.026 1.00 0.00 C ATOM 0 HA PRO A 45 -0.734 13.729 10.564 1.00 0.00 H new ATOM 0 HB2 PRO A 45 -0.668 15.142 12.921 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -2.175 15.009 12.036 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -1.242 13.441 14.433 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -2.823 14.126 14.114 1.00 0.00 H new ATOM 0 HD2 PRO A 45 -2.247 11.472 13.696 1.00 0.00 H new ATOM 0 HD3 PRO A 45 -3.479 12.323 12.787 1.00 0.00 H new ATOM 658 N VAL A 46 1.353 12.264 11.241 1.00 0.00 N ATOM 659 CA VAL A 46 2.753 11.931 11.488 1.00 0.00 C ATOM 660 C VAL A 46 3.688 12.794 10.639 1.00 0.00 C ATOM 661 O VAL A 46 3.348 13.175 9.518 1.00 0.00 O ATOM 662 CB VAL A 46 3.045 10.439 11.202 1.00 0.00 C ATOM 663 CG1 VAL A 46 2.253 9.542 12.145 1.00 0.00 C ATOM 664 CG2 VAL A 46 2.746 10.090 9.747 1.00 0.00 C ATOM 0 H VAL A 46 0.929 11.750 10.469 1.00 0.00 H new ATOM 0 HA VAL A 46 2.937 12.131 12.544 1.00 0.00 H new ATOM 0 HB VAL A 46 4.107 10.266 11.378 1.00 0.00 H new ATOM 0 HG11 VAL A 46 2.474 8.498 11.925 1.00 0.00 H new ATOM 0 HG12 VAL A 46 2.530 9.763 13.176 1.00 0.00 H new ATOM 0 HG13 VAL A 46 1.187 9.723 12.010 1.00 0.00 H new ATOM 0 HG21 VAL A 46 2.960 9.035 9.574 1.00 0.00 H new ATOM 0 HG22 VAL A 46 1.695 10.286 9.534 1.00 0.00 H new ATOM 0 HG23 VAL A 46 3.369 10.699 9.091 1.00 0.00 H new ATOM 674 N PRO A 47 4.890 13.106 11.164 1.00 0.00 N ATOM 675 CA PRO A 47 5.883 13.919 10.446 1.00 0.00 C ATOM 676 C PRO A 47 6.516 13.181 9.262 1.00 0.00 C ATOM 677 O PRO A 47 7.178 13.798 8.427 1.00 0.00 O ATOM 678 CB PRO A 47 6.932 14.221 11.519 1.00 0.00 C ATOM 679 CG PRO A 47 6.835 13.075 12.463 1.00 0.00 C ATOM 680 CD PRO A 47 5.382 12.686 12.491 1.00 0.00 C ATOM 0 HA PRO A 47 5.434 14.808 10.004 1.00 0.00 H new ATOM 0 HB2 PRO A 47 7.930 14.298 11.088 1.00 0.00 H new ATOM 0 HB3 PRO A 47 6.727 15.167 12.020 1.00 0.00 H new ATOM 0 HG2 PRO A 47 7.456 12.243 12.132 1.00 0.00 H new ATOM 0 HG3 PRO A 47 7.183 13.357 13.457 1.00 0.00 H new ATOM 0 HD2 PRO A 47 5.256 11.614 12.646 1.00 0.00 H new ATOM 0 HD3 PRO A 47 4.847 13.190 13.296 1.00 0.00 H new ATOM 688 N GLU A 48 6.302 11.864 9.190 1.00 0.00 N ATOM 689 CA GLU A 48 6.841 11.050 8.101 1.00 0.00 C ATOM 690 C GLU A 48 6.291 11.509 6.743 1.00 0.00 C ATOM 691 O GLU A 48 6.890 11.235 5.700 1.00 0.00 O ATOM 692 CB GLU A 48 6.502 9.572 8.338 1.00 0.00 C ATOM 693 CG GLU A 48 7.034 8.630 7.265 1.00 0.00 C ATOM 694 CD GLU A 48 8.548 8.652 7.158 1.00 0.00 C ATOM 695 OE1 GLU A 48 9.219 8.241 8.129 1.00 0.00 O ATOM 696 OE2 GLU A 48 9.062 9.077 6.103 1.00 0.00 O ATOM 0 H GLU A 48 5.758 11.340 9.875 1.00 0.00 H new ATOM 0 HA GLU A 48 7.924 11.173 8.084 1.00 0.00 H new ATOM 0 HB2 GLU A 48 6.905 9.269 9.304 1.00 0.00 H new ATOM 0 HB3 GLU A 48 5.419 9.464 8.396 1.00 0.00 H new ATOM 0 HG2 GLU A 48 6.705 7.614 7.485 1.00 0.00 H new ATOM 0 HG3 GLU A 48 6.603 8.904 6.302 1.00 0.00 H new ATOM 703 N ASP A 49 5.152 12.214 6.761 1.00 0.00 N ATOM 704 CA ASP A 49 4.531 12.709 5.527 1.00 0.00 C ATOM 705 C ASP A 49 5.235 13.965 4.985 1.00 0.00 C ATOM 706 O ASP A 49 4.762 14.572 4.022 1.00 0.00 O ATOM 707 CB ASP A 49 3.043 13.014 5.758 1.00 0.00 C ATOM 708 CG ASP A 49 2.302 11.896 6.477 1.00 0.00 C ATOM 709 OD1 ASP A 49 2.535 10.712 6.149 1.00 0.00 O ATOM 710 OD2 ASP A 49 1.485 12.209 7.368 1.00 0.00 O ATOM 0 H ASP A 49 4.644 12.453 7.613 1.00 0.00 H new ATOM 0 HA ASP A 49 4.633 11.919 4.782 1.00 0.00 H new ATOM 0 HB2 ASP A 49 2.954 13.932 6.339 1.00 0.00 H new ATOM 0 HB3 ASP A 49 2.564 13.198 4.796 1.00 0.00 H new ATOM 715 N GLN A 50 6.362 14.355 5.598 1.00 0.00 N ATOM 716 CA GLN A 50 7.106 15.536 5.158 1.00 0.00 C ATOM 717 C GLN A 50 7.767 15.293 3.800 1.00 0.00 C ATOM 718 O GLN A 50 7.358 15.872 2.792 1.00 0.00 O ATOM 719 CB GLN A 50 8.162 15.925 6.201 1.00 0.00 C ATOM 720 CG GLN A 50 8.113 17.391 6.603 1.00 0.00 C ATOM 721 CD GLN A 50 9.122 18.242 5.850 1.00 0.00 C ATOM 722 OE1 GLN A 50 9.402 18.000 4.675 1.00 0.00 O ATOM 723 NE2 GLN A 50 9.674 19.245 6.523 1.00 0.00 N ATOM 0 H GLN A 50 6.774 13.870 6.396 1.00 0.00 H new ATOM 0 HA GLN A 50 6.399 16.359 5.051 1.00 0.00 H new ATOM 0 HB2 GLN A 50 8.026 15.309 7.090 1.00 0.00 H new ATOM 0 HB3 GLN A 50 9.152 15.699 5.805 1.00 0.00 H new ATOM 0 HG2 GLN A 50 7.111 17.779 6.423 1.00 0.00 H new ATOM 0 HG3 GLN A 50 8.300 17.476 7.674 1.00 0.00 H new ATOM 0 HE21 GLN A 50 9.414 19.411 7.495 1.00 0.00 H new ATOM 0 HE22 GLN A 50 10.358 19.849 6.068 1.00 0.00 H new ATOM 732 N SER A 51 8.784 14.430 3.778 1.00 0.00 N ATOM 733 CA SER A 51 9.492 14.108 2.542 1.00 0.00 C ATOM 734 C SER A 51 8.934 12.825 1.930 1.00 0.00 C ATOM 735 O SER A 51 9.110 11.739 2.485 1.00 0.00 O ATOM 736 CB SER A 51 10.993 13.959 2.806 1.00 0.00 C ATOM 737 OG SER A 51 11.670 15.188 2.604 1.00 0.00 O ATOM 0 H SER A 51 9.134 13.943 4.603 1.00 0.00 H new ATOM 0 HA SER A 51 9.344 14.926 1.837 1.00 0.00 H new ATOM 0 HB2 SER A 51 11.154 13.615 3.828 1.00 0.00 H new ATOM 0 HB3 SER A 51 11.408 13.198 2.145 1.00 0.00 H new ATOM 0 HG SER A 51 12.626 15.067 2.780 1.00 0.00 H new ATOM 743 N VAL A 52 8.245 12.966 0.793 1.00 0.00 N ATOM 744 CA VAL A 52 7.636 11.829 0.102 1.00 0.00 C ATOM 745 C VAL A 52 6.452 11.294 0.911 1.00 0.00 C ATOM 746 O VAL A 52 6.636 10.628 1.930 1.00 0.00 O ATOM 747 CB VAL A 52 8.649 10.684 -0.152 1.00 0.00 C ATOM 748 CG1 VAL A 52 8.047 9.624 -1.063 1.00 0.00 C ATOM 749 CG2 VAL A 52 9.945 11.225 -0.746 1.00 0.00 C ATOM 0 H VAL A 52 8.096 13.863 0.331 1.00 0.00 H new ATOM 0 HA VAL A 52 7.293 12.190 -0.868 1.00 0.00 H new ATOM 0 HB VAL A 52 8.881 10.222 0.807 1.00 0.00 H new ATOM 0 HG11 VAL A 52 8.775 8.830 -1.228 1.00 0.00 H new ATOM 0 HG12 VAL A 52 7.155 9.207 -0.596 1.00 0.00 H new ATOM 0 HG13 VAL A 52 7.779 10.075 -2.019 1.00 0.00 H new ATOM 0 HG21 VAL A 52 10.639 10.402 -0.915 1.00 0.00 H new ATOM 0 HG22 VAL A 52 9.732 11.720 -1.693 1.00 0.00 H new ATOM 0 HG23 VAL A 52 10.391 11.940 -0.055 1.00 0.00 H new ATOM 759 N GLU A 53 5.239 11.607 0.457 1.00 0.00 N ATOM 760 CA GLU A 53 4.023 11.170 1.147 1.00 0.00 C ATOM 761 C GLU A 53 3.826 9.659 1.013 1.00 0.00 C ATOM 762 O GLU A 53 3.065 9.189 0.163 1.00 0.00 O ATOM 763 CB GLU A 53 2.790 11.924 0.622 1.00 0.00 C ATOM 764 CG GLU A 53 2.670 11.954 -0.897 1.00 0.00 C ATOM 765 CD GLU A 53 3.127 13.271 -1.497 1.00 0.00 C ATOM 766 OE1 GLU A 53 2.464 14.301 -1.251 1.00 0.00 O ATOM 767 OE2 GLU A 53 4.150 13.271 -2.215 1.00 0.00 O ATOM 0 H GLU A 53 5.071 12.160 -0.383 1.00 0.00 H new ATOM 0 HA GLU A 53 4.141 11.404 2.205 1.00 0.00 H new ATOM 0 HB2 GLU A 53 1.894 11.463 1.036 1.00 0.00 H new ATOM 0 HB3 GLU A 53 2.821 12.949 0.992 1.00 0.00 H new ATOM 0 HG2 GLU A 53 3.262 11.142 -1.320 1.00 0.00 H new ATOM 0 HG3 GLU A 53 1.633 11.772 -1.179 1.00 0.00 H new ATOM 774 N VAL A 54 4.523 8.904 1.863 1.00 0.00 N ATOM 775 CA VAL A 54 4.434 7.447 1.852 1.00 0.00 C ATOM 776 C VAL A 54 4.139 6.897 3.246 1.00 0.00 C ATOM 777 O VAL A 54 4.341 7.580 4.252 1.00 0.00 O ATOM 778 CB VAL A 54 5.736 6.804 1.325 1.00 0.00 C ATOM 779 CG1 VAL A 54 5.925 7.112 -0.152 1.00 0.00 C ATOM 780 CG2 VAL A 54 6.942 7.269 2.134 1.00 0.00 C ATOM 0 H VAL A 54 5.156 9.280 2.569 1.00 0.00 H new ATOM 0 HA VAL A 54 3.613 7.191 1.183 1.00 0.00 H new ATOM 0 HB VAL A 54 5.651 5.724 1.442 1.00 0.00 H new ATOM 0 HG11 VAL A 54 6.847 6.651 -0.505 1.00 0.00 H new ATOM 0 HG12 VAL A 54 5.082 6.715 -0.717 1.00 0.00 H new ATOM 0 HG13 VAL A 54 5.982 8.191 -0.294 1.00 0.00 H new ATOM 0 HG21 VAL A 54 7.845 6.801 1.742 1.00 0.00 H new ATOM 0 HG22 VAL A 54 7.033 8.353 2.061 1.00 0.00 H new ATOM 0 HG23 VAL A 54 6.811 6.986 3.178 1.00 0.00 H new ATOM 790 N ASP A 55 3.665 5.653 3.292 1.00 0.00 N ATOM 791 CA ASP A 55 3.340 4.994 4.554 1.00 0.00 C ATOM 792 C ASP A 55 3.553 3.486 4.450 1.00 0.00 C ATOM 793 O ASP A 55 3.177 2.869 3.452 1.00 0.00 O ATOM 794 CB ASP A 55 1.886 5.283 4.942 1.00 0.00 C ATOM 795 CG ASP A 55 1.763 6.404 5.955 1.00 0.00 C ATOM 796 OD1 ASP A 55 1.836 6.118 7.169 1.00 0.00 O ATOM 797 OD2 ASP A 55 1.588 7.568 5.536 1.00 0.00 O ATOM 0 H ASP A 55 3.497 5.080 2.465 1.00 0.00 H new ATOM 0 HA ASP A 55 4.004 5.388 5.323 1.00 0.00 H new ATOM 0 HB2 ASP A 55 1.320 5.543 4.047 1.00 0.00 H new ATOM 0 HB3 ASP A 55 1.437 4.378 5.351 1.00 0.00 H new ATOM 802 N ARG A 56 4.133 2.890 5.493 1.00 0.00 N ATOM 803 CA ARG A 56 4.370 1.449 5.511 1.00 0.00 C ATOM 804 C ARG A 56 3.207 0.754 6.211 1.00 0.00 C ATOM 805 O ARG A 56 2.856 1.096 7.342 1.00 0.00 O ATOM 806 CB ARG A 56 5.683 1.121 6.231 1.00 0.00 C ATOM 807 CG ARG A 56 5.889 -0.369 6.483 1.00 0.00 C ATOM 808 CD ARG A 56 7.302 -0.660 6.969 1.00 0.00 C ATOM 809 NE ARG A 56 7.797 -1.955 6.495 1.00 0.00 N ATOM 810 CZ ARG A 56 9.087 -2.307 6.490 1.00 0.00 C ATOM 811 NH1 ARG A 56 10.020 -1.464 6.927 1.00 0.00 N ATOM 812 NH2 ARG A 56 9.445 -3.508 6.048 1.00 0.00 N ATOM 0 H ARG A 56 4.445 3.381 6.331 1.00 0.00 H new ATOM 0 HA ARG A 56 4.447 1.094 4.483 1.00 0.00 H new ATOM 0 HB2 ARG A 56 6.516 1.499 5.638 1.00 0.00 H new ATOM 0 HB3 ARG A 56 5.705 1.648 7.185 1.00 0.00 H new ATOM 0 HG2 ARG A 56 5.169 -0.717 7.224 1.00 0.00 H new ATOM 0 HG3 ARG A 56 5.697 -0.925 5.565 1.00 0.00 H new ATOM 0 HD2 ARG A 56 7.971 0.130 6.627 1.00 0.00 H new ATOM 0 HD3 ARG A 56 7.320 -0.643 8.059 1.00 0.00 H new ATOM 0 HE ARG A 56 7.116 -2.630 6.147 1.00 0.00 H new ATOM 0 HH11 ARG A 56 9.753 -0.541 7.269 1.00 0.00 H new ATOM 0 HH12 ARG A 56 11.002 -1.741 6.919 1.00 0.00 H new ATOM 0 HH21 ARG A 56 8.736 -4.160 5.713 1.00 0.00 H new ATOM 0 HH22 ARG A 56 10.429 -3.777 6.044 1.00 0.00 H new ATOM 826 N VAL A 57 2.602 -0.204 5.520 1.00 0.00 N ATOM 827 CA VAL A 57 1.456 -0.938 6.050 1.00 0.00 C ATOM 828 C VAL A 57 1.584 -2.438 5.789 1.00 0.00 C ATOM 829 O VAL A 57 2.446 -2.872 5.029 1.00 0.00 O ATOM 830 CB VAL A 57 0.135 -0.420 5.443 1.00 0.00 C ATOM 831 CG1 VAL A 57 -0.187 0.968 5.979 1.00 0.00 C ATOM 832 CG2 VAL A 57 0.205 -0.405 3.922 1.00 0.00 C ATOM 0 H VAL A 57 2.887 -0.493 4.584 1.00 0.00 H new ATOM 0 HA VAL A 57 1.441 -0.771 7.127 1.00 0.00 H new ATOM 0 HB VAL A 57 -0.665 -1.099 5.737 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -1.121 1.319 5.541 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -0.288 0.925 7.063 1.00 0.00 H new ATOM 0 HG13 VAL A 57 0.617 1.655 5.716 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -0.738 -0.036 3.518 1.00 0.00 H new ATOM 0 HG22 VAL A 57 1.017 0.248 3.602 1.00 0.00 H new ATOM 0 HG23 VAL A 57 0.386 -1.416 3.556 1.00 0.00 H new ATOM 842 N LYS A 58 0.724 -3.225 6.431 1.00 0.00 N ATOM 843 CA LYS A 58 0.745 -4.680 6.267 1.00 0.00 C ATOM 844 C LYS A 58 -0.368 -5.135 5.326 1.00 0.00 C ATOM 845 O LYS A 58 -1.463 -4.568 5.326 1.00 0.00 O ATOM 846 CB LYS A 58 0.607 -5.384 7.620 1.00 0.00 C ATOM 847 CG LYS A 58 -0.324 -4.674 8.593 1.00 0.00 C ATOM 848 CD LYS A 58 -0.384 -5.393 9.933 1.00 0.00 C ATOM 849 CE LYS A 58 0.958 -5.344 10.652 1.00 0.00 C ATOM 850 NZ LYS A 58 0.813 -4.950 12.083 1.00 0.00 N ATOM 0 H LYS A 58 0.005 -2.883 7.068 1.00 0.00 H new ATOM 0 HA LYS A 58 1.706 -4.952 5.830 1.00 0.00 H new ATOM 0 HB2 LYS A 58 0.240 -6.397 7.456 1.00 0.00 H new ATOM 0 HB3 LYS A 58 1.594 -5.472 8.075 1.00 0.00 H new ATOM 0 HG2 LYS A 58 0.018 -3.650 8.743 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -1.325 -4.617 8.165 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -1.150 -4.936 10.559 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -0.677 -6.431 9.777 1.00 0.00 H new ATOM 0 HE2 LYS A 58 1.437 -6.321 10.592 1.00 0.00 H new ATOM 0 HE3 LYS A 58 1.614 -4.636 10.146 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 1.750 -4.929 12.534 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 0.380 -4.006 12.141 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 0.208 -5.639 12.573 1.00 0.00 H new ATOM 864 N VAL A 59 -0.074 -6.154 4.517 1.00 0.00 N ATOM 865 CA VAL A 59 -1.044 -6.679 3.558 1.00 0.00 C ATOM 866 C VAL A 59 -1.009 -8.206 3.493 1.00 0.00 C ATOM 867 O VAL A 59 0.059 -8.817 3.555 1.00 0.00 O ATOM 868 CB VAL A 59 -0.795 -6.119 2.140 1.00 0.00 C ATOM 869 CG1 VAL A 59 -1.166 -4.645 2.066 1.00 0.00 C ATOM 870 CG2 VAL A 59 0.654 -6.328 1.720 1.00 0.00 C ATOM 0 H VAL A 59 0.828 -6.631 4.508 1.00 0.00 H new ATOM 0 HA VAL A 59 -2.025 -6.358 3.910 1.00 0.00 H new ATOM 0 HB VAL A 59 -1.433 -6.667 1.447 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -0.982 -4.274 1.058 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -2.221 -4.523 2.311 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -0.561 -4.081 2.776 1.00 0.00 H new ATOM 0 HG21 VAL A 59 0.804 -5.925 0.718 1.00 0.00 H new ATOM 0 HG22 VAL A 59 1.313 -5.815 2.420 1.00 0.00 H new ATOM 0 HG23 VAL A 59 0.883 -7.394 1.721 1.00 0.00 H new ATOM 880 N LEU A 60 -2.186 -8.814 3.350 1.00 0.00 N ATOM 881 CA LEU A 60 -2.294 -10.267 3.253 1.00 0.00 C ATOM 882 C LEU A 60 -2.321 -10.698 1.787 1.00 0.00 C ATOM 883 O LEU A 60 -3.033 -10.104 0.974 1.00 0.00 O ATOM 884 CB LEU A 60 -3.555 -10.762 3.972 1.00 0.00 C ATOM 885 CG LEU A 60 -3.430 -10.882 5.495 1.00 0.00 C ATOM 886 CD1 LEU A 60 -4.158 -9.738 6.187 1.00 0.00 C ATOM 887 CD2 LEU A 60 -3.966 -12.225 5.972 1.00 0.00 C ATOM 0 H LEU A 60 -3.078 -8.322 3.299 1.00 0.00 H new ATOM 0 HA LEU A 60 -1.423 -10.711 3.735 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -4.376 -10.082 3.743 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -3.826 -11.737 3.567 1.00 0.00 H new ATOM 0 HG LEU A 60 -2.374 -10.821 5.757 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -4.057 -9.843 7.267 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -3.726 -8.788 5.872 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -5.214 -9.763 5.918 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -3.869 -12.291 7.056 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -5.016 -12.316 5.696 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -3.397 -13.030 5.507 1.00 0.00 H new ATOM 899 N ARG A 61 -1.536 -11.726 1.455 1.00 0.00 N ATOM 900 CA ARG A 61 -1.462 -12.233 0.081 1.00 0.00 C ATOM 901 C ARG A 61 -2.855 -12.530 -0.478 1.00 0.00 C ATOM 902 O ARG A 61 -3.686 -13.138 0.201 1.00 0.00 O ATOM 903 CB ARG A 61 -0.594 -13.497 0.018 1.00 0.00 C ATOM 904 CG ARG A 61 0.818 -13.300 0.553 1.00 0.00 C ATOM 905 CD ARG A 61 1.854 -13.997 -0.319 1.00 0.00 C ATOM 906 NE ARG A 61 3.187 -13.406 -0.173 1.00 0.00 N ATOM 907 CZ ARG A 61 4.315 -13.991 -0.589 1.00 0.00 C ATOM 908 NH1 ARG A 61 4.280 -15.182 -1.183 1.00 0.00 N ATOM 909 NH2 ARG A 61 5.483 -13.381 -0.411 1.00 0.00 N ATOM 0 H ARG A 61 -0.942 -12.224 2.118 1.00 0.00 H new ATOM 0 HA ARG A 61 -1.005 -11.456 -0.532 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -1.081 -14.289 0.587 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -0.537 -13.836 -1.016 1.00 0.00 H new ATOM 0 HG2 ARG A 61 1.043 -12.235 0.603 1.00 0.00 H new ATOM 0 HG3 ARG A 61 0.879 -13.687 1.570 1.00 0.00 H new ATOM 0 HD2 ARG A 61 1.896 -15.054 -0.056 1.00 0.00 H new ATOM 0 HD3 ARG A 61 1.545 -13.940 -1.363 1.00 0.00 H new ATOM 0 HE ARG A 61 3.259 -12.492 0.274 1.00 0.00 H new ATOM 0 HH11 ARG A 61 3.388 -15.656 -1.324 1.00 0.00 H new ATOM 0 HH12 ARG A 61 5.146 -15.621 -1.497 1.00 0.00 H new ATOM 0 HH21 ARG A 61 5.518 -12.468 0.042 1.00 0.00 H new ATOM 0 HH22 ARG A 61 6.344 -13.826 -0.728 1.00 0.00 H new ATOM 923 N LEU A 62 -3.099 -12.090 -1.721 1.00 0.00 N ATOM 924 CA LEU A 62 -4.387 -12.292 -2.396 1.00 0.00 C ATOM 925 C LEU A 62 -5.480 -11.415 -1.780 1.00 0.00 C ATOM 926 O LEU A 62 -5.505 -11.193 -0.568 1.00 0.00 O ATOM 927 CB LEU A 62 -4.809 -13.767 -2.348 1.00 0.00 C ATOM 928 CG LEU A 62 -4.583 -14.554 -3.641 1.00 0.00 C ATOM 929 CD1 LEU A 62 -4.459 -16.042 -3.347 1.00 0.00 C ATOM 930 CD2 LEU A 62 -5.714 -14.296 -4.629 1.00 0.00 C ATOM 0 H LEU A 62 -2.412 -11.587 -2.283 1.00 0.00 H new ATOM 0 HA LEU A 62 -4.257 -12.000 -3.438 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -4.263 -14.258 -1.543 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -5.867 -13.817 -2.092 1.00 0.00 H new ATOM 0 HG LEU A 62 -3.650 -14.214 -4.091 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -4.299 -16.585 -4.279 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -3.615 -16.212 -2.678 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -5.374 -16.397 -2.873 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -5.536 -14.864 -5.542 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -6.661 -14.607 -4.187 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -5.755 -13.233 -4.865 1.00 0.00 H new ATOM 942 N ILE A 63 -6.385 -10.918 -2.626 1.00 0.00 N ATOM 943 CA ILE A 63 -7.483 -10.067 -2.164 1.00 0.00 C ATOM 944 C ILE A 63 -8.574 -10.892 -1.480 1.00 0.00 C ATOM 945 O ILE A 63 -8.588 -12.121 -1.574 1.00 0.00 O ATOM 946 CB ILE A 63 -8.117 -9.252 -3.319 1.00 0.00 C ATOM 947 CG1 ILE A 63 -8.506 -10.165 -4.488 1.00 0.00 C ATOM 948 CG2 ILE A 63 -7.165 -8.160 -3.788 1.00 0.00 C ATOM 949 CD1 ILE A 63 -9.645 -9.623 -5.326 1.00 0.00 C ATOM 0 H ILE A 63 -6.379 -11.090 -3.631 1.00 0.00 H new ATOM 0 HA ILE A 63 -7.047 -9.372 -1.446 1.00 0.00 H new ATOM 0 HB ILE A 63 -9.025 -8.782 -2.941 1.00 0.00 H new ATOM 0 HG12 ILE A 63 -7.635 -10.315 -5.126 1.00 0.00 H new ATOM 0 HG13 ILE A 63 -8.787 -11.143 -4.097 1.00 0.00 H new ATOM 0 HG21 ILE A 63 -7.627 -7.598 -4.600 1.00 0.00 H new ATOM 0 HG22 ILE A 63 -6.947 -7.487 -2.959 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -6.239 -8.612 -4.142 1.00 0.00 H new ATOM 0 HD11 ILE A 63 -9.866 -10.320 -6.134 1.00 0.00 H new ATOM 0 HD12 ILE A 63 -10.530 -9.499 -4.701 1.00 0.00 H new ATOM 0 HD13 ILE A 63 -9.360 -8.659 -5.747 1.00 0.00 H new ATOM 961 N LYS A 64 -9.488 -10.206 -0.792 1.00 0.00 N ATOM 962 CA LYS A 64 -10.586 -10.871 -0.090 1.00 0.00 C ATOM 963 C LYS A 64 -11.696 -11.277 -1.062 1.00 0.00 C ATOM 964 O LYS A 64 -11.853 -10.675 -2.127 1.00 0.00 O ATOM 965 CB LYS A 64 -11.155 -9.953 0.999 1.00 0.00 C ATOM 966 CG LYS A 64 -11.492 -10.677 2.296 1.00 0.00 C ATOM 967 CD LYS A 64 -12.325 -9.806 3.226 1.00 0.00 C ATOM 968 CE LYS A 64 -11.579 -8.543 3.634 1.00 0.00 C ATOM 969 NZ LYS A 64 -12.358 -7.718 4.603 1.00 0.00 N ATOM 0 H LYS A 64 -9.489 -9.190 -0.706 1.00 0.00 H new ATOM 0 HA LYS A 64 -10.190 -11.774 0.374 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -10.433 -9.164 1.211 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -12.055 -9.468 0.620 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -12.037 -11.594 2.070 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -10.571 -10.970 2.800 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -13.258 -9.534 2.732 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -12.591 -10.375 4.117 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -10.622 -8.816 4.078 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -11.361 -7.949 2.747 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -11.812 -6.869 4.853 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -13.261 -7.435 4.171 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -12.545 -8.275 5.461 1.00 0.00 H new ATOM 983 N GLY A 65 -12.465 -12.300 -0.682 1.00 0.00 N ATOM 984 CA GLY A 65 -13.553 -12.773 -1.524 1.00 0.00 C ATOM 985 C GLY A 65 -13.816 -14.261 -1.363 1.00 0.00 C ATOM 986 O GLY A 65 -13.304 -14.890 -0.434 1.00 0.00 O ATOM 0 H GLY A 65 -12.352 -12.809 0.195 1.00 0.00 H new ATOM 0 HA2 GLY A 65 -14.461 -12.220 -1.282 1.00 0.00 H new ATOM 0 HA3 GLY A 65 -13.318 -12.561 -2.567 1.00 0.00 H new ATOM 990 N GLY A 66 -14.618 -14.821 -2.269 1.00 0.00 N ATOM 991 CA GLY A 66 -14.938 -16.238 -2.212 1.00 0.00 C ATOM 992 C GLY A 66 -15.864 -16.675 -3.332 1.00 0.00 C ATOM 993 O GLY A 66 -16.847 -17.390 -3.044 1.00 0.00 O ATOM 0 H GLY A 66 -15.052 -14.317 -3.042 1.00 0.00 H new ATOM 0 HA2 GLY A 66 -14.016 -16.817 -2.262 1.00 0.00 H new ATOM 0 HA3 GLY A 66 -15.404 -16.463 -1.253 1.00 0.00 H new TER 997 GLY A 66