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 13 SER OG : rot -153:sc= 0.16 USER MOD Set 1.2: A 35 HIS : no HD1:sc= 0.232 K(o=0.39,f=-3.4) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 179:sc= -0.329 (180deg=-0.333) USER MOD Single : A 2 ASN : amide:sc= 0 X(o=0,f=-0.23) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.00429 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 100:sc= -1.11 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot -160:sc= -0.415 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 GLN : amide:sc= 0 X(o=0,f=-0.46) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 58 LYS NZ :NH3+ 156:sc= -0.1 (180deg=-1.07) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -8.393 -1.768 -4.569 1.00 0.00 N ATOM 2 CA MET A 1 -7.975 -0.513 -3.883 1.00 0.00 C ATOM 3 C MET A 1 -6.647 -0.704 -3.148 1.00 0.00 C ATOM 4 O MET A 1 -5.607 -0.218 -3.598 1.00 0.00 O ATOM 5 CB MET A 1 -9.080 -0.091 -2.906 1.00 0.00 C ATOM 6 CG MET A 1 -10.263 0.591 -3.579 1.00 0.00 C ATOM 7 SD MET A 1 -10.241 2.382 -3.369 1.00 0.00 S ATOM 8 CE MET A 1 -11.922 2.683 -2.829 1.00 0.00 C ATOM 0 H1 MET A 1 -9.305 -1.616 -5.046 1.00 0.00 H new ATOM 0 H2 MET A 1 -7.675 -2.035 -5.272 1.00 0.00 H new ATOM 0 H3 MET A 1 -8.491 -2.530 -3.868 1.00 0.00 H new ATOM 0 HA MET A 1 -7.825 0.270 -4.626 1.00 0.00 H new ATOM 0 HB2 MET A 1 -9.436 -0.972 -2.371 1.00 0.00 H new ATOM 0 HB3 MET A 1 -8.657 0.585 -2.162 1.00 0.00 H new ATOM 0 HG2 MET A 1 -10.258 0.353 -4.643 1.00 0.00 H new ATOM 0 HG3 MET A 1 -11.190 0.192 -3.168 1.00 0.00 H new ATOM 0 HE1 MET A 1 -12.064 3.750 -2.658 1.00 0.00 H new ATOM 0 HE2 MET A 1 -12.617 2.344 -3.597 1.00 0.00 H new ATOM 0 HE3 MET A 1 -12.110 2.139 -1.903 1.00 0.00 H new ATOM 20 N ASN A 2 -6.685 -1.422 -2.023 1.00 0.00 N ATOM 21 CA ASN A 2 -5.485 -1.687 -1.235 1.00 0.00 C ATOM 22 C ASN A 2 -4.833 -2.997 -1.671 1.00 0.00 C ATOM 23 O ASN A 2 -5.517 -3.931 -2.097 1.00 0.00 O ATOM 24 CB ASN A 2 -5.831 -1.756 0.258 1.00 0.00 C ATOM 25 CG ASN A 2 -6.390 -0.449 0.790 1.00 0.00 C ATOM 26 OD1 ASN A 2 -7.517 -0.068 0.471 1.00 0.00 O ATOM 27 ND2 ASN A 2 -5.607 0.246 1.610 1.00 0.00 N ATOM 0 H ASN A 2 -7.537 -1.830 -1.639 1.00 0.00 H new ATOM 0 HA ASN A 2 -4.783 -0.870 -1.402 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -6.558 -2.551 0.422 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -4.937 -2.021 0.822 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -5.934 1.130 2.000 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -4.680 -0.105 1.849 1.00 0.00 H new ATOM 34 N VAL A 3 -3.509 -3.061 -1.555 1.00 0.00 N ATOM 35 CA VAL A 3 -2.759 -4.259 -1.931 1.00 0.00 C ATOM 36 C VAL A 3 -2.363 -5.060 -0.692 1.00 0.00 C ATOM 37 O VAL A 3 -1.991 -4.489 0.335 1.00 0.00 O ATOM 38 CB VAL A 3 -1.493 -3.925 -2.755 1.00 0.00 C ATOM 39 CG1 VAL A 3 -1.875 -3.364 -4.119 1.00 0.00 C ATOM 40 CG2 VAL A 3 -0.586 -2.955 -2.009 1.00 0.00 C ATOM 0 H VAL A 3 -2.932 -2.297 -1.203 1.00 0.00 H new ATOM 0 HA VAL A 3 -3.420 -4.857 -2.558 1.00 0.00 H new ATOM 0 HB VAL A 3 -0.937 -4.851 -2.904 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -0.972 -3.135 -4.684 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -2.466 -4.101 -4.663 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -2.461 -2.454 -3.987 1.00 0.00 H new ATOM 0 HG21 VAL A 3 0.294 -2.741 -2.615 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -1.126 -2.029 -1.814 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -0.276 -3.400 -1.064 1.00 0.00 H new ATOM 50 N THR A 4 -2.456 -6.385 -0.795 1.00 0.00 N ATOM 51 CA THR A 4 -2.119 -7.266 0.320 1.00 0.00 C ATOM 52 C THR A 4 -0.607 -7.341 0.503 1.00 0.00 C ATOM 53 O THR A 4 0.114 -7.842 -0.366 1.00 0.00 O ATOM 54 CB THR A 4 -2.689 -8.669 0.087 1.00 0.00 C ATOM 55 OG1 THR A 4 -3.922 -8.603 -0.611 1.00 0.00 O ATOM 56 CG2 THR A 4 -2.934 -9.437 1.366 1.00 0.00 C ATOM 0 H THR A 4 -2.762 -6.871 -1.638 1.00 0.00 H new ATOM 0 HA THR A 4 -2.562 -6.854 1.227 1.00 0.00 H new ATOM 0 HB THR A 4 -1.930 -9.192 -0.495 1.00 0.00 H new ATOM 0 HG1 THR A 4 -4.268 -9.509 -0.751 1.00 0.00 H new ATOM 0 HG21 THR A 4 -3.337 -10.421 1.128 1.00 0.00 H new ATOM 0 HG22 THR A 4 -1.995 -9.551 1.907 1.00 0.00 H new ATOM 0 HG23 THR A 4 -3.647 -8.893 1.986 1.00 0.00 H new ATOM 64 N VAL A 5 -0.134 -6.828 1.636 1.00 0.00 N ATOM 65 CA VAL A 5 1.291 -6.817 1.946 1.00 0.00 C ATOM 66 C VAL A 5 1.597 -7.664 3.179 1.00 0.00 C ATOM 67 O VAL A 5 0.869 -7.620 4.171 1.00 0.00 O ATOM 68 CB VAL A 5 1.803 -5.376 2.170 1.00 0.00 C ATOM 69 CG1 VAL A 5 1.714 -4.574 0.881 1.00 0.00 C ATOM 70 CG2 VAL A 5 1.024 -4.685 3.280 1.00 0.00 C ATOM 0 H VAL A 5 -0.722 -6.412 2.358 1.00 0.00 H new ATOM 0 HA VAL A 5 1.808 -7.246 1.088 1.00 0.00 H new ATOM 0 HB VAL A 5 2.848 -5.433 2.475 1.00 0.00 H new ATOM 0 HG11 VAL A 5 2.078 -3.562 1.056 1.00 0.00 H new ATOM 0 HG12 VAL A 5 2.323 -5.051 0.113 1.00 0.00 H new ATOM 0 HG13 VAL A 5 0.677 -4.534 0.548 1.00 0.00 H new ATOM 0 HG21 VAL A 5 1.405 -3.673 3.416 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -0.032 -4.642 3.011 1.00 0.00 H new ATOM 0 HG23 VAL A 5 1.140 -5.244 4.208 1.00 0.00 H new ATOM 80 N GLU A 6 2.677 -8.437 3.107 1.00 0.00 N ATOM 81 CA GLU A 6 3.074 -9.296 4.218 1.00 0.00 C ATOM 82 C GLU A 6 3.831 -8.498 5.276 1.00 0.00 C ATOM 83 O GLU A 6 4.928 -7.993 5.023 1.00 0.00 O ATOM 84 CB GLU A 6 3.941 -10.452 3.713 1.00 0.00 C ATOM 85 CG GLU A 6 3.144 -11.665 3.261 1.00 0.00 C ATOM 86 CD GLU A 6 3.559 -12.149 1.886 1.00 0.00 C ATOM 87 OE1 GLU A 6 3.090 -11.568 0.884 1.00 0.00 O ATOM 88 OE2 GLU A 6 4.363 -13.101 1.810 1.00 0.00 O ATOM 0 H GLU A 6 3.291 -8.486 2.294 1.00 0.00 H new ATOM 0 HA GLU A 6 2.171 -9.703 4.673 1.00 0.00 H new ATOM 0 HB2 GLU A 6 4.551 -10.100 2.882 1.00 0.00 H new ATOM 0 HB3 GLU A 6 4.626 -10.754 4.506 1.00 0.00 H new ATOM 0 HG2 GLU A 6 3.275 -12.472 3.982 1.00 0.00 H new ATOM 0 HG3 GLU A 6 2.083 -11.416 3.251 1.00 0.00 H new ATOM 95 N VAL A 7 3.234 -8.389 6.461 1.00 0.00 N ATOM 96 CA VAL A 7 3.836 -7.656 7.572 1.00 0.00 C ATOM 97 C VAL A 7 4.743 -8.567 8.393 1.00 0.00 C ATOM 98 O VAL A 7 4.367 -9.694 8.720 1.00 0.00 O ATOM 99 CB VAL A 7 2.764 -7.045 8.504 1.00 0.00 C ATOM 100 CG1 VAL A 7 3.402 -6.103 9.516 1.00 0.00 C ATOM 101 CG2 VAL A 7 1.695 -6.323 7.698 1.00 0.00 C ATOM 0 H VAL A 7 2.327 -8.803 6.677 1.00 0.00 H new ATOM 0 HA VAL A 7 4.422 -6.848 7.135 1.00 0.00 H new ATOM 0 HB VAL A 7 2.287 -7.859 9.050 1.00 0.00 H new ATOM 0 HG11 VAL A 7 2.629 -5.685 10.161 1.00 0.00 H new ATOM 0 HG12 VAL A 7 4.122 -6.653 10.122 1.00 0.00 H new ATOM 0 HG13 VAL A 7 3.912 -5.296 8.990 1.00 0.00 H new ATOM 0 HG21 VAL A 7 0.952 -5.901 8.375 1.00 0.00 H new ATOM 0 HG22 VAL A 7 2.155 -5.522 7.119 1.00 0.00 H new ATOM 0 HG23 VAL A 7 1.211 -7.028 7.022 1.00 0.00 H new ATOM 111 N VAL A 8 5.937 -8.073 8.720 1.00 0.00 N ATOM 112 CA VAL A 8 6.895 -8.848 9.505 1.00 0.00 C ATOM 113 C VAL A 8 6.275 -9.274 10.837 1.00 0.00 C ATOM 114 O VAL A 8 5.860 -8.433 11.638 1.00 0.00 O ATOM 115 CB VAL A 8 8.192 -8.046 9.773 1.00 0.00 C ATOM 116 CG1 VAL A 8 9.241 -8.922 10.444 1.00 0.00 C ATOM 117 CG2 VAL A 8 8.738 -7.457 8.478 1.00 0.00 C ATOM 0 H VAL A 8 6.262 -7.143 8.454 1.00 0.00 H new ATOM 0 HA VAL A 8 7.152 -9.733 8.923 1.00 0.00 H new ATOM 0 HB VAL A 8 7.949 -7.226 10.449 1.00 0.00 H new ATOM 0 HG11 VAL A 8 10.143 -8.337 10.622 1.00 0.00 H new ATOM 0 HG12 VAL A 8 8.854 -9.291 11.394 1.00 0.00 H new ATOM 0 HG13 VAL A 8 9.478 -9.766 9.797 1.00 0.00 H new ATOM 0 HG21 VAL A 8 9.649 -6.897 8.689 1.00 0.00 H new ATOM 0 HG22 VAL A 8 8.960 -8.262 7.777 1.00 0.00 H new ATOM 0 HG23 VAL A 8 7.996 -6.790 8.040 1.00 0.00 H new ATOM 127 N GLY A 9 6.207 -10.589 11.057 1.00 0.00 N ATOM 128 CA GLY A 9 5.629 -11.119 12.278 1.00 0.00 C ATOM 129 C GLY A 9 4.367 -11.924 12.015 1.00 0.00 C ATOM 130 O GLY A 9 4.411 -12.943 11.321 1.00 0.00 O ATOM 0 H GLY A 9 6.545 -11.297 10.405 1.00 0.00 H new ATOM 0 HA2 GLY A 9 6.362 -11.750 12.781 1.00 0.00 H new ATOM 0 HA3 GLY A 9 5.399 -10.297 12.955 1.00 0.00 H new ATOM 134 N GLU A 10 3.241 -11.468 12.568 1.00 0.00 N ATOM 135 CA GLU A 10 1.962 -12.149 12.389 1.00 0.00 C ATOM 136 C GLU A 10 0.935 -11.223 11.731 1.00 0.00 C ATOM 137 O GLU A 10 1.074 -10.000 11.775 1.00 0.00 O ATOM 138 CB GLU A 10 1.434 -12.646 13.739 1.00 0.00 C ATOM 139 CG GLU A 10 0.679 -13.965 13.655 1.00 0.00 C ATOM 140 CD GLU A 10 0.569 -14.671 14.995 1.00 0.00 C ATOM 141 OE1 GLU A 10 0.246 -14.002 16.001 1.00 0.00 O ATOM 142 OE2 GLU A 10 0.802 -15.899 15.039 1.00 0.00 O ATOM 0 H GLU A 10 3.192 -10.628 13.144 1.00 0.00 H new ATOM 0 HA GLU A 10 2.121 -13.004 11.732 1.00 0.00 H new ATOM 0 HB2 GLU A 10 2.272 -12.761 14.426 1.00 0.00 H new ATOM 0 HB3 GLU A 10 0.776 -11.888 14.163 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -0.322 -13.780 13.264 1.00 0.00 H new ATOM 0 HG3 GLU A 10 1.182 -14.621 12.945 1.00 0.00 H new ATOM 149 N GLU A 11 -0.099 -11.825 11.127 1.00 0.00 N ATOM 150 CA GLU A 11 -1.169 -11.078 10.457 1.00 0.00 C ATOM 151 C GLU A 11 -0.683 -10.409 9.168 1.00 0.00 C ATOM 152 O GLU A 11 0.505 -10.120 9.011 1.00 0.00 O ATOM 153 CB GLU A 11 -1.765 -10.024 11.399 1.00 0.00 C ATOM 154 CG GLU A 11 -3.111 -9.479 10.939 1.00 0.00 C ATOM 155 CD GLU A 11 -3.668 -8.424 11.874 1.00 0.00 C ATOM 156 OE1 GLU A 11 -4.237 -8.800 12.921 1.00 0.00 O ATOM 157 OE2 GLU A 11 -3.534 -7.222 11.561 1.00 0.00 O ATOM 0 H GLU A 11 -0.216 -12.838 11.090 1.00 0.00 H new ATOM 0 HA GLU A 11 -1.941 -11.799 10.188 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -1.880 -10.461 12.391 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -1.062 -9.197 11.495 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -3.004 -9.054 9.941 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -3.823 -10.301 10.860 1.00 0.00 H new ATOM 164 N THR A 12 -1.620 -10.161 8.251 1.00 0.00 N ATOM 165 CA THR A 12 -1.311 -9.520 6.976 1.00 0.00 C ATOM 166 C THR A 12 -2.020 -8.170 6.873 1.00 0.00 C ATOM 167 O THR A 12 -3.202 -8.055 7.206 1.00 0.00 O ATOM 168 CB THR A 12 -1.715 -10.428 5.808 1.00 0.00 C ATOM 169 OG1 THR A 12 -1.099 -11.700 5.923 1.00 0.00 O ATOM 170 CG2 THR A 12 -1.342 -9.864 4.454 1.00 0.00 C ATOM 0 H THR A 12 -2.605 -10.397 8.371 1.00 0.00 H new ATOM 0 HA THR A 12 -0.235 -9.351 6.925 1.00 0.00 H new ATOM 0 HB THR A 12 -2.801 -10.506 5.868 1.00 0.00 H new ATOM 0 HG1 THR A 12 -1.371 -12.264 5.169 1.00 0.00 H new ATOM 0 HG21 THR A 12 -1.656 -10.556 3.673 1.00 0.00 H new ATOM 0 HG22 THR A 12 -1.839 -8.904 4.310 1.00 0.00 H new ATOM 0 HG23 THR A 12 -0.262 -9.725 4.403 1.00 0.00 H new ATOM 178 N SER A 13 -1.288 -7.151 6.421 1.00 0.00 N ATOM 179 CA SER A 13 -1.841 -5.803 6.284 1.00 0.00 C ATOM 180 C SER A 13 -2.035 -5.429 4.814 1.00 0.00 C ATOM 181 O SER A 13 -1.449 -6.047 3.926 1.00 0.00 O ATOM 182 CB SER A 13 -0.920 -4.784 6.963 1.00 0.00 C ATOM 183 OG SER A 13 -1.495 -3.487 6.963 1.00 0.00 O ATOM 0 H SER A 13 -0.310 -7.234 6.143 1.00 0.00 H new ATOM 0 HA SER A 13 -2.817 -5.790 6.770 1.00 0.00 H new ATOM 0 HB2 SER A 13 -0.723 -5.096 7.988 1.00 0.00 H new ATOM 0 HB3 SER A 13 0.040 -4.758 6.447 1.00 0.00 H new ATOM 0 HG SER A 13 -0.783 -2.814 6.986 1.00 0.00 H new ATOM 189 N GLU A 14 -2.857 -4.409 4.570 1.00 0.00 N ATOM 190 CA GLU A 14 -3.120 -3.945 3.211 1.00 0.00 C ATOM 191 C GLU A 14 -2.847 -2.450 3.080 1.00 0.00 C ATOM 192 O GLU A 14 -3.300 -1.651 3.902 1.00 0.00 O ATOM 193 CB GLU A 14 -4.560 -4.264 2.807 1.00 0.00 C ATOM 194 CG GLU A 14 -4.720 -5.649 2.201 1.00 0.00 C ATOM 195 CD GLU A 14 -6.050 -6.287 2.546 1.00 0.00 C ATOM 196 OE1 GLU A 14 -7.087 -5.813 2.033 1.00 0.00 O ATOM 197 OE2 GLU A 14 -6.055 -7.260 3.329 1.00 0.00 O ATOM 0 H GLU A 14 -3.351 -3.890 5.296 1.00 0.00 H new ATOM 0 HA GLU A 14 -2.444 -4.471 2.537 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -5.203 -4.182 3.683 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -4.903 -3.519 2.089 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -4.625 -5.580 1.117 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -3.912 -6.291 2.552 1.00 0.00 H new ATOM 204 N VAL A 15 -2.108 -2.078 2.037 1.00 0.00 N ATOM 205 CA VAL A 15 -1.772 -0.681 1.788 1.00 0.00 C ATOM 206 C VAL A 15 -2.243 -0.250 0.404 1.00 0.00 C ATOM 207 O VAL A 15 -2.208 -1.029 -0.546 1.00 0.00 O ATOM 208 CB VAL A 15 -0.253 -0.428 1.919 1.00 0.00 C ATOM 209 CG1 VAL A 15 0.529 -1.257 0.910 1.00 0.00 C ATOM 210 CG2 VAL A 15 0.067 1.053 1.761 1.00 0.00 C ATOM 0 H VAL A 15 -1.730 -2.729 1.349 1.00 0.00 H new ATOM 0 HA VAL A 15 -2.286 -0.088 2.544 1.00 0.00 H new ATOM 0 HB VAL A 15 0.051 -0.738 2.919 1.00 0.00 H new ATOM 0 HG11 VAL A 15 1.595 -1.059 1.025 1.00 0.00 H new ATOM 0 HG12 VAL A 15 0.336 -2.316 1.082 1.00 0.00 H new ATOM 0 HG13 VAL A 15 0.217 -0.990 -0.100 1.00 0.00 H new ATOM 0 HG21 VAL A 15 1.142 1.205 1.857 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -0.261 1.393 0.779 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -0.451 1.622 2.534 1.00 0.00 H new ATOM 220 N ALA A 16 -2.676 0.999 0.296 1.00 0.00 N ATOM 221 CA ALA A 16 -3.145 1.536 -0.972 1.00 0.00 C ATOM 222 C ALA A 16 -1.971 2.057 -1.790 1.00 0.00 C ATOM 223 O ALA A 16 -1.091 2.738 -1.264 1.00 0.00 O ATOM 224 CB ALA A 16 -4.168 2.634 -0.737 1.00 0.00 C ATOM 0 H ALA A 16 -2.712 1.659 1.073 1.00 0.00 H new ATOM 0 HA ALA A 16 -3.627 0.736 -1.534 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -4.509 3.025 -1.696 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -5.018 2.228 -0.188 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -3.713 3.438 -0.158 1.00 0.00 H new ATOM 230 N VAL A 17 -1.960 1.723 -3.072 1.00 0.00 N ATOM 231 CA VAL A 17 -0.885 2.153 -3.963 1.00 0.00 C ATOM 232 C VAL A 17 -1.414 2.968 -5.141 1.00 0.00 C ATOM 233 O VAL A 17 -2.595 2.904 -5.480 1.00 0.00 O ATOM 234 CB VAL A 17 -0.069 0.959 -4.498 1.00 0.00 C ATOM 235 CG1 VAL A 17 0.762 0.334 -3.384 1.00 0.00 C ATOM 236 CG2 VAL A 17 -0.979 -0.078 -5.145 1.00 0.00 C ATOM 0 H VAL A 17 -2.680 1.157 -3.521 1.00 0.00 H new ATOM 0 HA VAL A 17 -0.231 2.785 -3.362 1.00 0.00 H new ATOM 0 HB VAL A 17 0.612 1.330 -5.264 1.00 0.00 H new ATOM 0 HG11 VAL A 17 1.330 -0.507 -3.782 1.00 0.00 H new ATOM 0 HG12 VAL A 17 1.449 1.078 -2.981 1.00 0.00 H new ATOM 0 HG13 VAL A 17 0.102 -0.017 -2.591 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -0.378 -0.909 -5.514 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -1.694 -0.445 -4.408 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -1.517 0.378 -5.976 1.00 0.00 H new ATOM 246 N ASP A 18 -0.515 3.738 -5.753 1.00 0.00 N ATOM 247 CA ASP A 18 -0.856 4.587 -6.895 1.00 0.00 C ATOM 248 C ASP A 18 -0.941 3.772 -8.188 1.00 0.00 C ATOM 249 O ASP A 18 -1.749 4.078 -9.067 1.00 0.00 O ATOM 250 CB ASP A 18 0.191 5.699 -7.050 1.00 0.00 C ATOM 251 CG ASP A 18 0.249 6.647 -5.859 1.00 0.00 C ATOM 252 OD1 ASP A 18 -0.035 6.210 -4.722 1.00 0.00 O ATOM 253 OD2 ASP A 18 0.595 7.830 -6.064 1.00 0.00 O ATOM 0 H ASP A 18 0.465 3.791 -5.474 1.00 0.00 H new ATOM 0 HA ASP A 18 -1.834 5.029 -6.707 1.00 0.00 H new ATOM 0 HB2 ASP A 18 1.172 5.246 -7.192 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -0.029 6.272 -7.951 1.00 0.00 H new ATOM 258 N ASP A 19 -0.099 2.739 -8.295 1.00 0.00 N ATOM 259 CA ASP A 19 -0.071 1.874 -9.478 1.00 0.00 C ATOM 260 C ASP A 19 -1.448 1.258 -9.743 1.00 0.00 C ATOM 261 O ASP A 19 -1.845 1.088 -10.897 1.00 0.00 O ATOM 262 CB ASP A 19 0.976 0.767 -9.304 1.00 0.00 C ATOM 263 CG ASP A 19 2.394 1.309 -9.295 1.00 0.00 C ATOM 264 OD1 ASP A 19 2.907 1.646 -10.382 1.00 0.00 O ATOM 265 OD2 ASP A 19 2.987 1.400 -8.199 1.00 0.00 O ATOM 0 H ASP A 19 0.574 2.481 -7.574 1.00 0.00 H new ATOM 0 HA ASP A 19 0.200 2.488 -10.337 1.00 0.00 H new ATOM 0 HB2 ASP A 19 0.787 0.235 -8.371 1.00 0.00 H new ATOM 0 HB3 ASP A 19 0.872 0.042 -10.111 1.00 0.00 H new ATOM 270 N ASP A 20 -2.172 0.935 -8.667 1.00 0.00 N ATOM 271 CA ASP A 20 -3.507 0.351 -8.777 1.00 0.00 C ATOM 272 C ASP A 20 -4.419 1.238 -9.626 1.00 0.00 C ATOM 273 O ASP A 20 -5.099 0.755 -10.533 1.00 0.00 O ATOM 274 CB ASP A 20 -4.120 0.152 -7.379 1.00 0.00 C ATOM 275 CG ASP A 20 -5.304 -0.805 -7.370 1.00 0.00 C ATOM 276 OD1 ASP A 20 -6.102 -0.785 -8.330 1.00 0.00 O ATOM 277 OD2 ASP A 20 -5.438 -1.573 -6.392 1.00 0.00 O ATOM 0 H ASP A 20 -1.852 1.070 -7.708 1.00 0.00 H new ATOM 0 HA ASP A 20 -3.415 -0.619 -9.266 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -3.352 -0.225 -6.704 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -4.440 1.118 -6.990 1.00 0.00 H new ATOM 282 N GLY A 21 -4.431 2.534 -9.321 1.00 0.00 N ATOM 283 CA GLY A 21 -5.270 3.462 -10.057 1.00 0.00 C ATOM 284 C GLY A 21 -6.680 3.531 -9.493 1.00 0.00 C ATOM 285 O GLY A 21 -7.622 3.883 -10.206 1.00 0.00 O ATOM 0 H GLY A 21 -3.875 2.956 -8.578 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -4.821 4.455 -10.031 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -5.313 3.159 -11.103 1.00 0.00 H new ATOM 289 N THR A 22 -6.822 3.187 -8.209 1.00 0.00 N ATOM 290 CA THR A 22 -8.122 3.202 -7.540 1.00 0.00 C ATOM 291 C THR A 22 -8.366 4.541 -6.843 1.00 0.00 C ATOM 292 O THR A 22 -7.515 5.431 -6.870 1.00 0.00 O ATOM 293 CB THR A 22 -8.211 2.054 -6.519 1.00 0.00 C ATOM 294 OG1 THR A 22 -6.943 1.790 -5.938 1.00 0.00 O ATOM 295 CG2 THR A 22 -8.724 0.757 -7.113 1.00 0.00 C ATOM 0 H THR A 22 -6.048 2.894 -7.612 1.00 0.00 H new ATOM 0 HA THR A 22 -8.892 3.065 -8.299 1.00 0.00 H new ATOM 0 HB THR A 22 -8.923 2.397 -5.768 1.00 0.00 H new ATOM 0 HG1 THR A 22 -6.892 2.215 -5.056 1.00 0.00 H new ATOM 0 HG21 THR A 22 -8.761 -0.009 -6.338 1.00 0.00 H new ATOM 0 HG22 THR A 22 -9.724 0.913 -7.518 1.00 0.00 H new ATOM 0 HG23 THR A 22 -8.056 0.433 -7.911 1.00 0.00 H new ATOM 303 N TYR A 23 -9.537 4.672 -6.211 1.00 0.00 N ATOM 304 CA TYR A 23 -9.899 5.900 -5.497 1.00 0.00 C ATOM 305 C TYR A 23 -8.866 6.238 -4.419 1.00 0.00 C ATOM 306 O TYR A 23 -8.616 7.411 -4.141 1.00 0.00 O ATOM 307 CB TYR A 23 -11.288 5.766 -4.866 1.00 0.00 C ATOM 308 CG TYR A 23 -12.361 6.542 -5.599 1.00 0.00 C ATOM 309 CD1 TYR A 23 -12.926 6.052 -6.769 1.00 0.00 C ATOM 310 CD2 TYR A 23 -12.810 7.766 -5.118 1.00 0.00 C ATOM 311 CE1 TYR A 23 -13.907 6.757 -7.440 1.00 0.00 C ATOM 312 CE2 TYR A 23 -13.791 8.478 -5.780 1.00 0.00 C ATOM 313 CZ TYR A 23 -14.336 7.970 -6.942 1.00 0.00 C ATOM 314 OH TYR A 23 -15.314 8.676 -7.605 1.00 0.00 O ATOM 0 H TYR A 23 -10.250 3.943 -6.180 1.00 0.00 H new ATOM 0 HA TYR A 23 -9.916 6.713 -6.223 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -11.566 4.712 -4.840 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -11.244 6.110 -3.833 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -12.593 5.103 -7.162 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -12.384 8.168 -4.210 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -14.335 6.361 -8.349 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -14.130 9.427 -5.391 1.00 0.00 H new ATOM 0 HH TYR A 23 -15.502 9.508 -7.122 1.00 0.00 H new ATOM 324 N ALA A 24 -8.266 5.204 -3.820 1.00 0.00 N ATOM 325 CA ALA A 24 -7.254 5.392 -2.782 1.00 0.00 C ATOM 326 C ALA A 24 -6.065 6.201 -3.308 1.00 0.00 C ATOM 327 O ALA A 24 -5.481 7.004 -2.579 1.00 0.00 O ATOM 328 CB ALA A 24 -6.780 4.048 -2.255 1.00 0.00 C ATOM 0 H ALA A 24 -8.466 4.228 -4.039 1.00 0.00 H new ATOM 0 HA ALA A 24 -7.711 5.952 -1.966 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -6.027 4.205 -1.483 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -7.625 3.504 -1.832 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -6.348 3.469 -3.071 1.00 0.00 H new ATOM 334 N ASP A 25 -5.722 5.985 -4.579 1.00 0.00 N ATOM 335 CA ASP A 25 -4.614 6.696 -5.216 1.00 0.00 C ATOM 336 C ASP A 25 -4.855 8.209 -5.182 1.00 0.00 C ATOM 337 O ASP A 25 -3.954 8.981 -4.852 1.00 0.00 O ATOM 338 CB ASP A 25 -4.442 6.197 -6.662 1.00 0.00 C ATOM 339 CG ASP A 25 -3.365 6.932 -7.452 1.00 0.00 C ATOM 340 OD1 ASP A 25 -2.530 7.631 -6.842 1.00 0.00 O ATOM 341 OD2 ASP A 25 -3.358 6.797 -8.693 1.00 0.00 O ATOM 0 H ASP A 25 -6.198 5.321 -5.189 1.00 0.00 H new ATOM 0 HA ASP A 25 -3.695 6.494 -4.665 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -4.200 5.134 -6.642 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -5.393 6.298 -7.185 1.00 0.00 H new ATOM 346 N LEU A 26 -6.084 8.623 -5.501 1.00 0.00 N ATOM 347 CA LEU A 26 -6.447 10.041 -5.490 1.00 0.00 C ATOM 348 C LEU A 26 -6.281 10.635 -4.089 1.00 0.00 C ATOM 349 O LEU A 26 -5.794 11.756 -3.938 1.00 0.00 O ATOM 350 CB LEU A 26 -7.890 10.228 -5.970 1.00 0.00 C ATOM 351 CG LEU A 26 -8.221 11.625 -6.506 1.00 0.00 C ATOM 352 CD1 LEU A 26 -8.244 11.624 -8.028 1.00 0.00 C ATOM 353 CD2 LEU A 26 -9.556 12.105 -5.950 1.00 0.00 C ATOM 0 H LEU A 26 -6.843 7.997 -5.770 1.00 0.00 H new ATOM 0 HA LEU A 26 -5.777 10.566 -6.171 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -8.093 9.498 -6.753 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -8.564 10.004 -5.143 1.00 0.00 H new ATOM 0 HG LEU A 26 -7.443 12.313 -6.177 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -8.481 12.625 -8.389 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -7.267 11.323 -8.406 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -9.001 10.923 -8.380 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -9.777 13.099 -6.340 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -10.344 11.414 -6.249 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -9.503 12.146 -4.862 1.00 0.00 H new ATOM 365 N VAL A 27 -6.683 9.874 -3.070 1.00 0.00 N ATOM 366 CA VAL A 27 -6.574 10.324 -1.683 1.00 0.00 C ATOM 367 C VAL A 27 -5.108 10.416 -1.253 1.00 0.00 C ATOM 368 O VAL A 27 -4.673 11.437 -0.718 1.00 0.00 O ATOM 369 CB VAL A 27 -7.329 9.382 -0.715 1.00 0.00 C ATOM 370 CG1 VAL A 27 -7.316 9.938 0.702 1.00 0.00 C ATOM 371 CG2 VAL A 27 -8.760 9.146 -1.186 1.00 0.00 C ATOM 0 H VAL A 27 -7.087 8.944 -3.180 1.00 0.00 H new ATOM 0 HA VAL A 27 -7.030 11.313 -1.634 1.00 0.00 H new ATOM 0 HB VAL A 27 -6.811 8.423 -0.711 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -7.853 9.259 1.364 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -6.286 10.039 1.044 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -7.800 10.915 0.714 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -9.268 8.481 -0.488 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -9.290 10.098 -1.231 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -8.747 8.691 -2.176 1.00 0.00 H new ATOM 381 N ARG A 28 -4.352 9.345 -1.499 1.00 0.00 N ATOM 382 CA ARG A 28 -2.932 9.302 -1.143 1.00 0.00 C ATOM 383 C ARG A 28 -2.144 10.401 -1.860 1.00 0.00 C ATOM 384 O ARG A 28 -1.211 10.969 -1.293 1.00 0.00 O ATOM 385 CB ARG A 28 -2.339 7.931 -1.473 1.00 0.00 C ATOM 386 CG ARG A 28 -2.644 6.870 -0.426 1.00 0.00 C ATOM 387 CD ARG A 28 -2.034 5.527 -0.798 1.00 0.00 C ATOM 388 NE ARG A 28 -0.966 5.138 0.122 1.00 0.00 N ATOM 389 CZ ARG A 28 0.325 5.437 -0.051 1.00 0.00 C ATOM 390 NH1 ARG A 28 0.723 6.143 -1.108 1.00 0.00 N ATOM 391 NH2 ARG A 28 1.222 5.030 0.841 1.00 0.00 N ATOM 0 H ARG A 28 -4.699 8.495 -1.944 1.00 0.00 H new ATOM 0 HA ARG A 28 -2.854 9.474 -0.070 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -2.724 7.600 -2.437 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -1.258 8.027 -1.577 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -2.258 7.191 0.541 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -3.723 6.763 -0.319 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -2.811 4.763 -0.796 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -1.639 5.577 -1.813 1.00 0.00 H new ATOM 0 HE ARG A 28 -1.224 4.603 0.951 1.00 0.00 H new ATOM 0 HH11 ARG A 28 0.040 6.461 -1.795 1.00 0.00 H new ATOM 0 HH12 ARG A 28 1.711 6.366 -1.230 1.00 0.00 H new ATOM 0 HH21 ARG A 28 0.924 4.491 1.654 1.00 0.00 H new ATOM 0 HH22 ARG A 28 2.208 5.256 0.712 1.00 0.00 H new ATOM 405 N ALA A 29 -2.525 10.696 -3.107 1.00 0.00 N ATOM 406 CA ALA A 29 -1.852 11.732 -3.894 1.00 0.00 C ATOM 407 C ALA A 29 -1.875 13.086 -3.180 1.00 0.00 C ATOM 408 O ALA A 29 -0.973 13.905 -3.361 1.00 0.00 O ATOM 409 CB ALA A 29 -2.492 11.856 -5.270 1.00 0.00 C ATOM 0 H ALA A 29 -3.294 10.233 -3.591 1.00 0.00 H new ATOM 0 HA ALA A 29 -0.811 11.431 -4.010 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -1.980 12.630 -5.841 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -2.412 10.904 -5.796 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -3.543 12.122 -5.160 1.00 0.00 H new ATOM 415 N VAL A 30 -2.907 13.315 -2.363 1.00 0.00 N ATOM 416 CA VAL A 30 -3.043 14.567 -1.619 1.00 0.00 C ATOM 417 C VAL A 30 -2.480 14.432 -0.195 1.00 0.00 C ATOM 418 O VAL A 30 -2.861 15.181 0.706 1.00 0.00 O ATOM 419 CB VAL A 30 -4.520 15.014 -1.553 1.00 0.00 C ATOM 420 CG1 VAL A 30 -4.632 16.448 -1.054 1.00 0.00 C ATOM 421 CG2 VAL A 30 -5.186 14.863 -2.915 1.00 0.00 C ATOM 0 H VAL A 30 -3.661 12.647 -2.201 1.00 0.00 H new ATOM 0 HA VAL A 30 -2.468 15.324 -2.152 1.00 0.00 H new ATOM 0 HB VAL A 30 -5.039 14.369 -0.844 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -5.682 16.739 -1.016 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -4.199 16.521 -0.056 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -4.095 17.112 -1.732 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -6.226 15.183 -2.849 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -4.663 15.479 -3.646 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -5.146 13.819 -3.226 1.00 0.00 H new ATOM 431 N ASP A 31 -1.571 13.468 0.000 1.00 0.00 N ATOM 432 CA ASP A 31 -0.955 13.226 1.304 1.00 0.00 C ATOM 433 C ASP A 31 -2.004 12.889 2.366 1.00 0.00 C ATOM 434 O ASP A 31 -1.983 13.430 3.475 1.00 0.00 O ATOM 435 CB ASP A 31 -0.124 14.439 1.741 1.00 0.00 C ATOM 436 CG ASP A 31 0.878 14.097 2.830 1.00 0.00 C ATOM 437 OD1 ASP A 31 1.579 13.071 2.696 1.00 0.00 O ATOM 438 OD2 ASP A 31 0.961 14.858 3.818 1.00 0.00 O ATOM 0 H ASP A 31 -1.247 12.841 -0.736 1.00 0.00 H new ATOM 0 HA ASP A 31 -0.294 12.365 1.202 1.00 0.00 H new ATOM 0 HB2 ASP A 31 0.406 14.842 0.878 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -0.792 15.222 2.099 1.00 0.00 H new ATOM 443 N LEU A 32 -2.921 11.985 2.021 1.00 0.00 N ATOM 444 CA LEU A 32 -3.973 11.570 2.944 1.00 0.00 C ATOM 445 C LEU A 32 -3.947 10.053 3.151 1.00 0.00 C ATOM 446 O LEU A 32 -4.989 9.395 3.111 1.00 0.00 O ATOM 447 CB LEU A 32 -5.345 12.003 2.418 1.00 0.00 C ATOM 448 CG LEU A 32 -5.808 13.397 2.844 1.00 0.00 C ATOM 449 CD1 LEU A 32 -5.897 14.320 1.640 1.00 0.00 C ATOM 450 CD2 LEU A 32 -7.152 13.315 3.556 1.00 0.00 C ATOM 0 H LEU A 32 -2.955 11.528 1.110 1.00 0.00 H new ATOM 0 HA LEU A 32 -3.793 12.054 3.904 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -5.325 11.964 1.329 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -6.087 11.277 2.750 1.00 0.00 H new ATOM 0 HG LEU A 32 -5.075 13.808 3.537 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -6.228 15.307 1.962 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -4.917 14.401 1.171 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -6.610 13.914 0.923 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -7.468 14.315 3.853 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -7.894 12.885 2.884 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -7.057 12.687 4.442 1.00 0.00 H new ATOM 462 N SER A 33 -2.755 9.499 3.374 1.00 0.00 N ATOM 463 CA SER A 33 -2.614 8.061 3.586 1.00 0.00 C ATOM 464 C SER A 33 -2.843 7.705 5.054 1.00 0.00 C ATOM 465 O SER A 33 -2.131 8.189 5.935 1.00 0.00 O ATOM 466 CB SER A 33 -1.229 7.584 3.142 1.00 0.00 C ATOM 467 OG SER A 33 -1.284 6.263 2.631 1.00 0.00 O ATOM 0 H SER A 33 -1.880 10.021 3.412 1.00 0.00 H new ATOM 0 HA SER A 33 -3.369 7.556 2.983 1.00 0.00 H new ATOM 0 HB2 SER A 33 -0.837 8.256 2.379 1.00 0.00 H new ATOM 0 HB3 SER A 33 -0.540 7.623 3.986 1.00 0.00 H new ATOM 0 HG SER A 33 -0.388 5.867 2.652 1.00 0.00 H new ATOM 473 N PRO A 34 -3.847 6.847 5.339 1.00 0.00 N ATOM 474 CA PRO A 34 -4.169 6.432 6.708 1.00 0.00 C ATOM 475 C PRO A 34 -3.211 5.369 7.252 1.00 0.00 C ATOM 476 O PRO A 34 -2.925 5.344 8.450 1.00 0.00 O ATOM 477 CB PRO A 34 -5.582 5.864 6.571 1.00 0.00 C ATOM 478 CG PRO A 34 -5.650 5.345 5.174 1.00 0.00 C ATOM 479 CD PRO A 34 -4.751 6.227 4.347 1.00 0.00 C ATOM 0 HA PRO A 34 -4.086 7.259 7.413 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -5.762 5.071 7.297 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -6.336 6.632 6.745 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -5.322 4.306 5.129 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -6.673 5.373 4.799 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -4.196 5.650 3.607 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -5.321 6.979 3.802 1.00 0.00 H new ATOM 487 N HIS A 35 -2.718 4.493 6.371 1.00 0.00 N ATOM 488 CA HIS A 35 -1.793 3.436 6.777 1.00 0.00 C ATOM 489 C HIS A 35 -0.369 3.975 6.926 1.00 0.00 C ATOM 490 O HIS A 35 0.330 3.637 7.883 1.00 0.00 O ATOM 491 CB HIS A 35 -1.807 2.286 5.763 1.00 0.00 C ATOM 492 CG HIS A 35 -2.316 0.996 6.327 1.00 0.00 C ATOM 493 ND1 HIS A 35 -3.634 0.602 6.239 1.00 0.00 N ATOM 494 CD2 HIS A 35 -1.674 0.006 6.992 1.00 0.00 C ATOM 495 CE1 HIS A 35 -3.780 -0.574 6.823 1.00 0.00 C ATOM 496 NE2 HIS A 35 -2.606 -0.958 7.288 1.00 0.00 N ATOM 0 H HIS A 35 -2.944 4.496 5.376 1.00 0.00 H new ATOM 0 HA HIS A 35 -2.126 3.062 7.745 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -2.426 2.570 4.912 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -0.796 2.134 5.385 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -0.624 -0.020 7.243 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -4.704 -1.127 6.906 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -2.421 -1.829 7.786 1.00 0.00 H new ATOM 505 N GLU A 36 0.049 4.815 5.972 1.00 0.00 N ATOM 506 CA GLU A 36 1.387 5.409 5.981 1.00 0.00 C ATOM 507 C GLU A 36 2.465 4.342 6.203 1.00 0.00 C ATOM 508 O GLU A 36 3.198 4.374 7.194 1.00 0.00 O ATOM 509 CB GLU A 36 1.479 6.496 7.058 1.00 0.00 C ATOM 510 CG GLU A 36 2.338 7.685 6.653 1.00 0.00 C ATOM 511 CD GLU A 36 3.196 8.208 7.789 1.00 0.00 C ATOM 512 OE1 GLU A 36 2.636 8.537 8.857 1.00 0.00 O ATOM 513 OE2 GLU A 36 4.429 8.290 7.609 1.00 0.00 O ATOM 0 H GLU A 36 -0.527 5.099 5.179 1.00 0.00 H new ATOM 0 HA GLU A 36 1.562 5.864 5.006 1.00 0.00 H new ATOM 0 HB2 GLU A 36 0.475 6.848 7.294 1.00 0.00 H new ATOM 0 HB3 GLU A 36 1.886 6.059 7.970 1.00 0.00 H new ATOM 0 HG2 GLU A 36 2.981 7.396 5.822 1.00 0.00 H new ATOM 0 HG3 GLU A 36 1.693 8.487 6.293 1.00 0.00 H new ATOM 520 N VAL A 37 2.549 3.392 5.269 1.00 0.00 N ATOM 521 CA VAL A 37 3.532 2.311 5.357 1.00 0.00 C ATOM 522 C VAL A 37 4.418 2.263 4.112 1.00 0.00 C ATOM 523 O VAL A 37 3.965 2.561 3.004 1.00 0.00 O ATOM 524 CB VAL A 37 2.846 0.938 5.543 1.00 0.00 C ATOM 525 CG1 VAL A 37 2.169 0.855 6.904 1.00 0.00 C ATOM 526 CG2 VAL A 37 1.842 0.678 4.429 1.00 0.00 C ATOM 0 H VAL A 37 1.949 3.350 4.445 1.00 0.00 H new ATOM 0 HA VAL A 37 4.152 2.520 6.229 1.00 0.00 H new ATOM 0 HB VAL A 37 3.615 0.167 5.494 1.00 0.00 H new ATOM 0 HG11 VAL A 37 1.692 -0.119 7.015 1.00 0.00 H new ATOM 0 HG12 VAL A 37 2.913 0.986 7.689 1.00 0.00 H new ATOM 0 HG13 VAL A 37 1.416 1.639 6.984 1.00 0.00 H new ATOM 0 HG21 VAL A 37 1.373 -0.294 4.582 1.00 0.00 H new ATOM 0 HG22 VAL A 37 1.078 1.456 4.439 1.00 0.00 H new ATOM 0 HG23 VAL A 37 2.355 0.686 3.467 1.00 0.00 H new ATOM 536 N THR A 38 5.682 1.886 4.308 1.00 0.00 N ATOM 537 CA THR A 38 6.646 1.796 3.210 1.00 0.00 C ATOM 538 C THR A 38 6.554 0.438 2.514 1.00 0.00 C ATOM 539 O THR A 38 6.532 -0.605 3.172 1.00 0.00 O ATOM 540 CB THR A 38 8.073 2.020 3.727 1.00 0.00 C ATOM 541 OG1 THR A 38 8.103 3.053 4.698 1.00 0.00 O ATOM 542 CG2 THR A 38 9.055 2.391 2.635 1.00 0.00 C ATOM 0 H THR A 38 6.063 1.637 5.221 1.00 0.00 H new ATOM 0 HA THR A 38 6.404 2.575 2.487 1.00 0.00 H new ATOM 0 HB THR A 38 8.374 1.065 4.158 1.00 0.00 H new ATOM 0 HG1 THR A 38 9.022 3.177 5.015 1.00 0.00 H new ATOM 0 HG21 THR A 38 10.044 2.535 3.069 1.00 0.00 H new ATOM 0 HG22 THR A 38 9.096 1.591 1.895 1.00 0.00 H new ATOM 0 HG23 THR A 38 8.732 3.314 2.154 1.00 0.00 H new ATOM 550 N VAL A 39 6.498 0.457 1.181 1.00 0.00 N ATOM 551 CA VAL A 39 6.406 -0.774 0.399 1.00 0.00 C ATOM 552 C VAL A 39 7.787 -1.267 -0.041 1.00 0.00 C ATOM 553 O VAL A 39 8.595 -0.496 -0.563 1.00 0.00 O ATOM 554 CB VAL A 39 5.502 -0.595 -0.846 1.00 0.00 C ATOM 555 CG1 VAL A 39 4.107 -0.150 -0.433 1.00 0.00 C ATOM 556 CG2 VAL A 39 6.113 0.392 -1.836 1.00 0.00 C ATOM 0 H VAL A 39 6.515 1.310 0.623 1.00 0.00 H new ATOM 0 HA VAL A 39 5.957 -1.522 1.053 1.00 0.00 H new ATOM 0 HB VAL A 39 5.423 -1.561 -1.346 1.00 0.00 H new ATOM 0 HG11 VAL A 39 3.486 -0.029 -1.321 1.00 0.00 H new ATOM 0 HG12 VAL A 39 3.664 -0.901 0.220 1.00 0.00 H new ATOM 0 HG13 VAL A 39 4.170 0.800 0.097 1.00 0.00 H new ATOM 0 HG21 VAL A 39 5.455 0.496 -2.699 1.00 0.00 H new ATOM 0 HG22 VAL A 39 6.236 1.362 -1.354 1.00 0.00 H new ATOM 0 HG23 VAL A 39 7.085 0.024 -2.163 1.00 0.00 H new ATOM 566 N LEU A 40 8.047 -2.556 0.178 1.00 0.00 N ATOM 567 CA LEU A 40 9.328 -3.162 -0.190 1.00 0.00 C ATOM 568 C LEU A 40 9.181 -4.073 -1.407 1.00 0.00 C ATOM 569 O LEU A 40 8.147 -4.717 -1.593 1.00 0.00 O ATOM 570 CB LEU A 40 9.898 -3.974 0.979 1.00 0.00 C ATOM 571 CG LEU A 40 10.860 -3.222 1.906 1.00 0.00 C ATOM 572 CD1 LEU A 40 12.074 -2.718 1.136 1.00 0.00 C ATOM 573 CD2 LEU A 40 10.150 -2.069 2.605 1.00 0.00 C ATOM 0 H LEU A 40 7.386 -3.202 0.609 1.00 0.00 H new ATOM 0 HA LEU A 40 10.012 -2.350 -0.437 1.00 0.00 H new ATOM 0 HB2 LEU A 40 9.067 -4.349 1.576 1.00 0.00 H new ATOM 0 HB3 LEU A 40 10.417 -4.843 0.574 1.00 0.00 H new ATOM 0 HG LEU A 40 11.207 -3.920 2.668 1.00 0.00 H new ATOM 0 HD11 LEU A 40 12.741 -2.188 1.815 1.00 0.00 H new ATOM 0 HD12 LEU A 40 12.602 -3.564 0.695 1.00 0.00 H new ATOM 0 HD13 LEU A 40 11.748 -2.041 0.346 1.00 0.00 H new ATOM 0 HD21 LEU A 40 10.853 -1.551 3.257 1.00 0.00 H new ATOM 0 HD22 LEU A 40 9.766 -1.373 1.860 1.00 0.00 H new ATOM 0 HD23 LEU A 40 9.323 -2.458 3.199 1.00 0.00 H new ATOM 585 N VAL A 41 10.236 -4.139 -2.214 1.00 0.00 N ATOM 586 CA VAL A 41 10.253 -4.982 -3.400 1.00 0.00 C ATOM 587 C VAL A 41 11.139 -6.195 -3.145 1.00 0.00 C ATOM 588 O VAL A 41 12.336 -6.055 -2.891 1.00 0.00 O ATOM 589 CB VAL A 41 10.770 -4.213 -4.637 1.00 0.00 C ATOM 590 CG1 VAL A 41 10.553 -5.022 -5.906 1.00 0.00 C ATOM 591 CG2 VAL A 41 10.093 -2.851 -4.744 1.00 0.00 C ATOM 0 H VAL A 41 11.097 -3.613 -2.064 1.00 0.00 H new ATOM 0 HA VAL A 41 9.231 -5.299 -3.606 1.00 0.00 H new ATOM 0 HB VAL A 41 11.842 -4.054 -4.516 1.00 0.00 H new ATOM 0 HG11 VAL A 41 10.925 -4.461 -6.763 1.00 0.00 H new ATOM 0 HG12 VAL A 41 11.090 -5.968 -5.831 1.00 0.00 H new ATOM 0 HG13 VAL A 41 9.489 -5.219 -6.035 1.00 0.00 H new ATOM 0 HG21 VAL A 41 10.470 -2.325 -5.621 1.00 0.00 H new ATOM 0 HG22 VAL A 41 9.016 -2.987 -4.838 1.00 0.00 H new ATOM 0 HG23 VAL A 41 10.309 -2.266 -3.850 1.00 0.00 H new ATOM 601 N ASP A 42 10.545 -7.387 -3.192 1.00 0.00 N ATOM 602 CA ASP A 42 11.287 -8.608 -2.943 1.00 0.00 C ATOM 603 C ASP A 42 12.340 -8.819 -4.022 1.00 0.00 C ATOM 604 O ASP A 42 12.019 -8.937 -5.206 1.00 0.00 O ATOM 605 CB ASP A 42 10.329 -9.801 -2.887 1.00 0.00 C ATOM 606 CG ASP A 42 11.045 -11.140 -2.857 1.00 0.00 C ATOM 607 OD1 ASP A 42 11.932 -11.327 -1.995 1.00 0.00 O ATOM 608 OD2 ASP A 42 10.717 -12.003 -3.695 1.00 0.00 O ATOM 0 H ASP A 42 9.556 -7.526 -3.400 1.00 0.00 H new ATOM 0 HA ASP A 42 11.794 -8.522 -1.982 1.00 0.00 H new ATOM 0 HB2 ASP A 42 9.700 -9.713 -2.001 1.00 0.00 H new ATOM 0 HB3 ASP A 42 9.667 -9.769 -3.753 1.00 0.00 H new ATOM 613 N GLY A 43 13.593 -8.873 -3.577 1.00 0.00 N ATOM 614 CA GLY A 43 14.739 -9.069 -4.457 1.00 0.00 C ATOM 615 C GLY A 43 14.591 -8.478 -5.856 1.00 0.00 C ATOM 616 O GLY A 43 15.075 -9.064 -6.829 1.00 0.00 O ATOM 0 H GLY A 43 13.842 -8.782 -2.592 1.00 0.00 H new ATOM 0 HA2 GLY A 43 15.618 -8.630 -3.986 1.00 0.00 H new ATOM 0 HA3 GLY A 43 14.927 -10.139 -4.550 1.00 0.00 H new ATOM 620 N ARG A 44 13.925 -7.327 -5.968 1.00 0.00 N ATOM 621 CA ARG A 44 13.725 -6.684 -7.266 1.00 0.00 C ATOM 622 C ARG A 44 14.049 -5.190 -7.209 1.00 0.00 C ATOM 623 O ARG A 44 13.771 -4.528 -6.207 1.00 0.00 O ATOM 624 CB ARG A 44 12.279 -6.876 -7.731 1.00 0.00 C ATOM 625 CG ARG A 44 12.149 -7.699 -9.001 1.00 0.00 C ATOM 626 CD ARG A 44 11.096 -7.119 -9.931 1.00 0.00 C ATOM 627 NE ARG A 44 10.379 -8.162 -10.665 1.00 0.00 N ATOM 628 CZ ARG A 44 9.397 -8.906 -10.143 1.00 0.00 C ATOM 629 NH1 ARG A 44 9.009 -8.728 -8.882 1.00 0.00 N ATOM 630 NH2 ARG A 44 8.802 -9.833 -10.888 1.00 0.00 N ATOM 0 H ARG A 44 13.517 -6.824 -5.180 1.00 0.00 H new ATOM 0 HA ARG A 44 14.406 -7.154 -7.976 1.00 0.00 H new ATOM 0 HB2 ARG A 44 11.712 -7.360 -6.936 1.00 0.00 H new ATOM 0 HB3 ARG A 44 11.827 -5.898 -7.895 1.00 0.00 H new ATOM 0 HG2 ARG A 44 13.110 -7.734 -9.514 1.00 0.00 H new ATOM 0 HG3 ARG A 44 11.886 -8.726 -8.746 1.00 0.00 H new ATOM 0 HD2 ARG A 44 10.385 -6.530 -9.351 1.00 0.00 H new ATOM 0 HD3 ARG A 44 11.572 -6.440 -10.638 1.00 0.00 H new ATOM 0 HE ARG A 44 10.644 -8.333 -11.635 1.00 0.00 H new ATOM 0 HH11 ARG A 44 9.461 -8.019 -8.304 1.00 0.00 H new ATOM 0 HH12 ARG A 44 8.259 -9.300 -8.493 1.00 0.00 H new ATOM 0 HH21 ARG A 44 9.095 -9.975 -11.855 1.00 0.00 H new ATOM 0 HH22 ARG A 44 8.053 -10.402 -10.493 1.00 0.00 H new ATOM 644 N PRO A 45 14.627 -4.631 -8.293 1.00 0.00 N ATOM 645 CA PRO A 45 14.963 -3.207 -8.357 1.00 0.00 C ATOM 646 C PRO A 45 13.722 -2.328 -8.562 1.00 0.00 C ATOM 647 O PRO A 45 13.536 -1.334 -7.857 1.00 0.00 O ATOM 648 CB PRO A 45 15.903 -3.114 -9.562 1.00 0.00 C ATOM 649 CG PRO A 45 15.528 -4.261 -10.439 1.00 0.00 C ATOM 650 CD PRO A 45 14.985 -5.343 -9.538 1.00 0.00 C ATOM 0 HA PRO A 45 15.411 -2.849 -7.430 1.00 0.00 H new ATOM 0 HB2 PRO A 45 15.783 -2.164 -10.083 1.00 0.00 H new ATOM 0 HB3 PRO A 45 16.946 -3.179 -9.254 1.00 0.00 H new ATOM 0 HG2 PRO A 45 14.781 -3.958 -11.172 1.00 0.00 H new ATOM 0 HG3 PRO A 45 16.393 -4.620 -10.996 1.00 0.00 H new ATOM 0 HD2 PRO A 45 14.117 -5.832 -9.981 1.00 0.00 H new ATOM 0 HD3 PRO A 45 15.729 -6.118 -9.354 1.00 0.00 H new ATOM 658 N VAL A 46 12.872 -2.710 -9.524 1.00 0.00 N ATOM 659 CA VAL A 46 11.644 -1.970 -9.819 1.00 0.00 C ATOM 660 C VAL A 46 10.589 -2.887 -10.446 1.00 0.00 C ATOM 661 O VAL A 46 10.734 -3.319 -11.589 1.00 0.00 O ATOM 662 CB VAL A 46 11.893 -0.778 -10.778 1.00 0.00 C ATOM 663 CG1 VAL A 46 12.510 0.398 -10.036 1.00 0.00 C ATOM 664 CG2 VAL A 46 12.770 -1.198 -11.952 1.00 0.00 C ATOM 0 H VAL A 46 13.016 -3.531 -10.112 1.00 0.00 H new ATOM 0 HA VAL A 46 11.285 -1.583 -8.865 1.00 0.00 H new ATOM 0 HB VAL A 46 10.929 -0.459 -11.173 1.00 0.00 H new ATOM 0 HG11 VAL A 46 12.675 1.221 -10.731 1.00 0.00 H new ATOM 0 HG12 VAL A 46 11.836 0.722 -9.243 1.00 0.00 H new ATOM 0 HG13 VAL A 46 13.462 0.095 -9.601 1.00 0.00 H new ATOM 0 HG21 VAL A 46 12.930 -0.344 -12.610 1.00 0.00 H new ATOM 0 HG22 VAL A 46 13.730 -1.554 -11.580 1.00 0.00 H new ATOM 0 HG23 VAL A 46 12.277 -1.997 -12.507 1.00 0.00 H new ATOM 674 N PRO A 47 9.501 -3.194 -9.708 1.00 0.00 N ATOM 675 CA PRO A 47 8.425 -4.052 -10.210 1.00 0.00 C ATOM 676 C PRO A 47 7.428 -3.305 -11.108 1.00 0.00 C ATOM 677 O PRO A 47 6.410 -3.870 -11.509 1.00 0.00 O ATOM 678 CB PRO A 47 7.738 -4.524 -8.931 1.00 0.00 C ATOM 679 CG PRO A 47 7.935 -3.407 -7.962 1.00 0.00 C ATOM 680 CD PRO A 47 9.232 -2.726 -8.334 1.00 0.00 C ATOM 0 HA PRO A 47 8.809 -4.856 -10.838 1.00 0.00 H new ATOM 0 HB2 PRO A 47 6.679 -4.720 -9.099 1.00 0.00 H new ATOM 0 HB3 PRO A 47 8.179 -5.450 -8.563 1.00 0.00 H new ATOM 0 HG2 PRO A 47 7.103 -2.704 -8.008 1.00 0.00 H new ATOM 0 HG3 PRO A 47 7.977 -3.785 -6.940 1.00 0.00 H new ATOM 0 HD2 PRO A 47 9.139 -1.641 -8.293 1.00 0.00 H new ATOM 0 HD3 PRO A 47 10.037 -3.003 -7.653 1.00 0.00 H new ATOM 688 N GLU A 48 7.726 -2.036 -11.420 1.00 0.00 N ATOM 689 CA GLU A 48 6.859 -1.216 -12.271 1.00 0.00 C ATOM 690 C GLU A 48 6.753 -1.779 -13.695 1.00 0.00 C ATOM 691 O GLU A 48 5.861 -1.395 -14.453 1.00 0.00 O ATOM 692 CB GLU A 48 7.374 0.226 -12.319 1.00 0.00 C ATOM 693 CG GLU A 48 8.839 0.339 -12.726 1.00 0.00 C ATOM 694 CD GLU A 48 9.097 1.436 -13.745 1.00 0.00 C ATOM 695 OE1 GLU A 48 8.323 1.542 -14.721 1.00 0.00 O ATOM 696 OE2 GLU A 48 10.080 2.185 -13.567 1.00 0.00 O ATOM 0 H GLU A 48 8.564 -1.556 -11.093 1.00 0.00 H new ATOM 0 HA GLU A 48 5.862 -1.233 -11.831 1.00 0.00 H new ATOM 0 HB2 GLU A 48 6.766 0.797 -13.021 1.00 0.00 H new ATOM 0 HB3 GLU A 48 7.242 0.683 -11.338 1.00 0.00 H new ATOM 0 HG2 GLU A 48 9.442 0.529 -11.838 1.00 0.00 H new ATOM 0 HG3 GLU A 48 9.169 -0.615 -13.138 1.00 0.00 H new ATOM 703 N ASP A 49 7.665 -2.688 -14.056 1.00 0.00 N ATOM 704 CA ASP A 49 7.667 -3.296 -15.389 1.00 0.00 C ATOM 705 C ASP A 49 6.576 -4.366 -15.529 1.00 0.00 C ATOM 706 O ASP A 49 6.301 -4.836 -16.635 1.00 0.00 O ATOM 707 CB ASP A 49 9.039 -3.915 -15.682 1.00 0.00 C ATOM 708 CG ASP A 49 10.125 -2.872 -15.870 1.00 0.00 C ATOM 709 OD1 ASP A 49 10.364 -2.082 -14.930 1.00 0.00 O ATOM 710 OD2 ASP A 49 10.742 -2.848 -16.956 1.00 0.00 O ATOM 0 H ASP A 49 8.411 -3.018 -13.443 1.00 0.00 H new ATOM 0 HA ASP A 49 7.457 -2.507 -16.111 1.00 0.00 H new ATOM 0 HB2 ASP A 49 9.316 -4.578 -14.863 1.00 0.00 H new ATOM 0 HB3 ASP A 49 8.972 -4.529 -16.580 1.00 0.00 H new ATOM 715 N GLN A 50 5.957 -4.748 -14.408 1.00 0.00 N ATOM 716 CA GLN A 50 4.902 -5.759 -14.408 1.00 0.00 C ATOM 717 C GLN A 50 3.711 -5.330 -15.268 1.00 0.00 C ATOM 718 O GLN A 50 3.428 -4.138 -15.406 1.00 0.00 O ATOM 719 CB GLN A 50 4.433 -6.023 -12.975 1.00 0.00 C ATOM 720 CG GLN A 50 4.192 -7.492 -12.675 1.00 0.00 C ATOM 721 CD GLN A 50 5.436 -8.191 -12.157 1.00 0.00 C ATOM 722 OE1 GLN A 50 6.480 -8.190 -12.810 1.00 0.00 O ATOM 723 NE2 GLN A 50 5.330 -8.791 -10.978 1.00 0.00 N ATOM 0 H GLN A 50 6.172 -4.369 -13.486 1.00 0.00 H new ATOM 0 HA GLN A 50 5.316 -6.672 -14.835 1.00 0.00 H new ATOM 0 HB2 GLN A 50 5.179 -5.637 -12.280 1.00 0.00 H new ATOM 0 HB3 GLN A 50 3.512 -5.468 -12.795 1.00 0.00 H new ATOM 0 HG2 GLN A 50 3.394 -7.583 -11.938 1.00 0.00 H new ATOM 0 HG3 GLN A 50 3.848 -7.993 -13.580 1.00 0.00 H new ATOM 0 HE21 GLN A 50 4.445 -8.767 -10.471 1.00 0.00 H new ATOM 0 HE22 GLN A 50 6.133 -9.276 -10.579 1.00 0.00 H new ATOM 732 N SER A 51 3.011 -6.316 -15.836 1.00 0.00 N ATOM 733 CA SER A 51 1.843 -6.050 -16.676 1.00 0.00 C ATOM 734 C SER A 51 0.546 -6.184 -15.867 1.00 0.00 C ATOM 735 O SER A 51 -0.418 -6.807 -16.320 1.00 0.00 O ATOM 736 CB SER A 51 1.819 -7.009 -17.873 1.00 0.00 C ATOM 737 OG SER A 51 2.876 -6.730 -18.775 1.00 0.00 O ATOM 0 H SER A 51 3.234 -7.306 -15.729 1.00 0.00 H new ATOM 0 HA SER A 51 1.915 -5.026 -17.043 1.00 0.00 H new ATOM 0 HB2 SER A 51 1.900 -8.037 -17.520 1.00 0.00 H new ATOM 0 HB3 SER A 51 0.864 -6.924 -18.391 1.00 0.00 H new ATOM 0 HG SER A 51 2.838 -7.357 -19.527 1.00 0.00 H new ATOM 743 N VAL A 52 0.531 -5.591 -14.670 1.00 0.00 N ATOM 744 CA VAL A 52 -0.645 -5.638 -13.798 1.00 0.00 C ATOM 745 C VAL A 52 -0.884 -4.291 -13.115 1.00 0.00 C ATOM 746 O VAL A 52 -0.010 -3.424 -13.113 1.00 0.00 O ATOM 747 CB VAL A 52 -0.508 -6.724 -12.705 1.00 0.00 C ATOM 748 CG1 VAL A 52 -0.697 -8.116 -13.292 1.00 0.00 C ATOM 749 CG2 VAL A 52 0.836 -6.613 -11.996 1.00 0.00 C ATOM 0 H VAL A 52 1.320 -5.073 -14.283 1.00 0.00 H new ATOM 0 HA VAL A 52 -1.491 -5.881 -14.440 1.00 0.00 H new ATOM 0 HB VAL A 52 -1.295 -6.560 -11.968 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -0.596 -8.861 -12.502 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -1.689 -8.192 -13.737 1.00 0.00 H new ATOM 0 HG13 VAL A 52 0.058 -8.294 -14.057 1.00 0.00 H new ATOM 0 HG21 VAL A 52 0.909 -7.387 -11.232 1.00 0.00 H new ATOM 0 HG22 VAL A 52 1.641 -6.740 -12.720 1.00 0.00 H new ATOM 0 HG23 VAL A 52 0.921 -5.632 -11.528 1.00 0.00 H new ATOM 759 N GLU A 53 -2.071 -4.131 -12.529 1.00 0.00 N ATOM 760 CA GLU A 53 -2.427 -2.895 -11.832 1.00 0.00 C ATOM 761 C GLU A 53 -1.940 -2.915 -10.380 1.00 0.00 C ATOM 762 O GLU A 53 -1.509 -1.888 -9.852 1.00 0.00 O ATOM 763 CB GLU A 53 -3.945 -2.665 -11.877 1.00 0.00 C ATOM 764 CG GLU A 53 -4.763 -3.754 -11.193 1.00 0.00 C ATOM 765 CD GLU A 53 -5.965 -4.189 -12.011 1.00 0.00 C ATOM 766 OE1 GLU A 53 -5.765 -4.732 -13.118 1.00 0.00 O ATOM 767 OE2 GLU A 53 -7.106 -3.991 -11.542 1.00 0.00 O ATOM 0 H GLU A 53 -2.802 -4.842 -12.523 1.00 0.00 H new ATOM 0 HA GLU A 53 -1.931 -2.072 -12.346 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -4.170 -1.708 -11.407 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -4.259 -2.590 -12.918 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -4.125 -4.618 -11.006 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -5.102 -3.392 -10.222 1.00 0.00 H new ATOM 774 N VAL A 54 -2.013 -4.084 -9.737 1.00 0.00 N ATOM 775 CA VAL A 54 -1.582 -4.225 -8.347 1.00 0.00 C ATOM 776 C VAL A 54 -0.250 -4.970 -8.246 1.00 0.00 C ATOM 777 O VAL A 54 0.155 -5.665 -9.180 1.00 0.00 O ATOM 778 CB VAL A 54 -2.636 -4.978 -7.503 1.00 0.00 C ATOM 779 CG1 VAL A 54 -3.940 -4.196 -7.442 1.00 0.00 C ATOM 780 CG2 VAL A 54 -2.875 -6.379 -8.052 1.00 0.00 C ATOM 0 H VAL A 54 -2.366 -4.944 -10.157 1.00 0.00 H new ATOM 0 HA VAL A 54 -1.460 -3.214 -7.957 1.00 0.00 H new ATOM 0 HB VAL A 54 -2.247 -5.073 -6.489 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -4.666 -4.746 -6.843 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -3.759 -3.221 -6.989 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -4.330 -4.060 -8.451 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -3.620 -6.887 -7.440 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -3.233 -6.311 -9.079 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -1.942 -6.942 -8.030 1.00 0.00 H new ATOM 790 N ASP A 55 0.417 -4.828 -7.100 1.00 0.00 N ATOM 791 CA ASP A 55 1.699 -5.490 -6.861 1.00 0.00 C ATOM 792 C ASP A 55 1.836 -5.899 -5.394 1.00 0.00 C ATOM 793 O ASP A 55 1.248 -5.273 -4.509 1.00 0.00 O ATOM 794 CB ASP A 55 2.859 -4.567 -7.255 1.00 0.00 C ATOM 795 CG ASP A 55 3.693 -5.133 -8.387 1.00 0.00 C ATOM 796 OD1 ASP A 55 4.567 -5.983 -8.115 1.00 0.00 O ATOM 797 OD2 ASP A 55 3.475 -4.726 -9.548 1.00 0.00 O ATOM 0 H ASP A 55 0.089 -4.258 -6.320 1.00 0.00 H new ATOM 0 HA ASP A 55 1.734 -6.389 -7.477 1.00 0.00 H new ATOM 0 HB2 ASP A 55 2.462 -3.596 -7.551 1.00 0.00 H new ATOM 0 HB3 ASP A 55 3.497 -4.399 -6.387 1.00 0.00 H new ATOM 802 N ARG A 56 2.618 -6.948 -5.143 1.00 0.00 N ATOM 803 CA ARG A 56 2.831 -7.432 -3.779 1.00 0.00 C ATOM 804 C ARG A 56 4.114 -6.843 -3.196 1.00 0.00 C ATOM 805 O ARG A 56 5.190 -6.966 -3.785 1.00 0.00 O ATOM 806 CB ARG A 56 2.894 -8.964 -3.753 1.00 0.00 C ATOM 807 CG ARG A 56 2.307 -9.579 -2.491 1.00 0.00 C ATOM 808 CD ARG A 56 1.816 -10.998 -2.736 1.00 0.00 C ATOM 809 NE ARG A 56 0.356 -11.068 -2.841 1.00 0.00 N ATOM 810 CZ ARG A 56 -0.308 -12.076 -3.416 1.00 0.00 C ATOM 811 NH1 ARG A 56 0.349 -13.110 -3.938 1.00 0.00 N ATOM 812 NH2 ARG A 56 -1.636 -12.052 -3.467 1.00 0.00 N ATOM 0 H ARG A 56 3.112 -7.477 -5.862 1.00 0.00 H new ATOM 0 HA ARG A 56 1.989 -7.108 -3.168 1.00 0.00 H new ATOM 0 HB2 ARG A 56 2.361 -9.355 -4.619 1.00 0.00 H new ATOM 0 HB3 ARG A 56 3.933 -9.278 -3.850 1.00 0.00 H new ATOM 0 HG2 ARG A 56 3.061 -9.585 -1.704 1.00 0.00 H new ATOM 0 HG3 ARG A 56 1.480 -8.963 -2.136 1.00 0.00 H new ATOM 0 HD2 ARG A 56 2.263 -11.382 -3.653 1.00 0.00 H new ATOM 0 HD3 ARG A 56 2.151 -11.642 -1.923 1.00 0.00 H new ATOM 0 HE ARG A 56 -0.188 -10.299 -2.451 1.00 0.00 H new ATOM 0 HH11 ARG A 56 1.368 -13.138 -3.901 1.00 0.00 H new ATOM 0 HH12 ARG A 56 -0.167 -13.874 -4.374 1.00 0.00 H new ATOM 0 HH21 ARG A 56 -2.148 -11.265 -3.068 1.00 0.00 H new ATOM 0 HH22 ARG A 56 -2.144 -12.820 -3.905 1.00 0.00 H new ATOM 826 N VAL A 57 3.991 -6.202 -2.037 1.00 0.00 N ATOM 827 CA VAL A 57 5.136 -5.584 -1.367 1.00 0.00 C ATOM 828 C VAL A 57 5.136 -5.888 0.134 1.00 0.00 C ATOM 829 O VAL A 57 4.143 -6.369 0.679 1.00 0.00 O ATOM 830 CB VAL A 57 5.150 -4.051 -1.577 1.00 0.00 C ATOM 831 CG1 VAL A 57 5.521 -3.703 -3.012 1.00 0.00 C ATOM 832 CG2 VAL A 57 3.804 -3.441 -1.209 1.00 0.00 C ATOM 0 H VAL A 57 3.107 -6.096 -1.539 1.00 0.00 H new ATOM 0 HA VAL A 57 6.032 -6.013 -1.815 1.00 0.00 H new ATOM 0 HB VAL A 57 5.908 -3.629 -0.917 1.00 0.00 H new ATOM 0 HG11 VAL A 57 5.524 -2.620 -3.135 1.00 0.00 H new ATOM 0 HG12 VAL A 57 6.512 -4.096 -3.237 1.00 0.00 H new ATOM 0 HG13 VAL A 57 4.793 -4.143 -3.693 1.00 0.00 H new ATOM 0 HG21 VAL A 57 3.838 -2.363 -1.365 1.00 0.00 H new ATOM 0 HG22 VAL A 57 3.025 -3.874 -1.836 1.00 0.00 H new ATOM 0 HG23 VAL A 57 3.584 -3.649 -0.162 1.00 0.00 H new ATOM 842 N LYS A 58 6.261 -5.606 0.795 1.00 0.00 N ATOM 843 CA LYS A 58 6.393 -5.846 2.234 1.00 0.00 C ATOM 844 C LYS A 58 6.385 -4.529 3.009 1.00 0.00 C ATOM 845 O LYS A 58 6.981 -3.543 2.571 1.00 0.00 O ATOM 846 CB LYS A 58 7.685 -6.616 2.535 1.00 0.00 C ATOM 847 CG LYS A 58 7.947 -7.782 1.591 1.00 0.00 C ATOM 848 CD LYS A 58 7.082 -8.989 1.931 1.00 0.00 C ATOM 849 CE LYS A 58 6.378 -9.541 0.699 1.00 0.00 C ATOM 850 NZ LYS A 58 6.277 -11.029 0.725 1.00 0.00 N ATOM 0 H LYS A 58 7.093 -5.211 0.357 1.00 0.00 H new ATOM 0 HA LYS A 58 5.540 -6.444 2.553 1.00 0.00 H new ATOM 0 HB2 LYS A 58 8.527 -5.926 2.485 1.00 0.00 H new ATOM 0 HB3 LYS A 58 7.642 -6.992 3.557 1.00 0.00 H new ATOM 0 HG2 LYS A 58 7.750 -7.471 0.565 1.00 0.00 H new ATOM 0 HG3 LYS A 58 8.999 -8.062 1.643 1.00 0.00 H new ATOM 0 HD2 LYS A 58 7.702 -9.768 2.376 1.00 0.00 H new ATOM 0 HD3 LYS A 58 6.340 -8.707 2.678 1.00 0.00 H new ATOM 0 HE2 LYS A 58 5.378 -9.112 0.632 1.00 0.00 H new ATOM 0 HE3 LYS A 58 6.919 -9.231 -0.195 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 5.480 -11.333 0.130 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 7.159 -11.443 0.361 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 6.121 -11.349 1.702 1.00 0.00 H new ATOM 864 N VAL A 59 5.711 -4.515 4.161 1.00 0.00 N ATOM 865 CA VAL A 59 5.637 -3.310 4.992 1.00 0.00 C ATOM 866 C VAL A 59 6.589 -3.398 6.184 1.00 0.00 C ATOM 867 O VAL A 59 6.676 -4.434 6.847 1.00 0.00 O ATOM 868 CB VAL A 59 4.205 -3.035 5.506 1.00 0.00 C ATOM 869 CG1 VAL A 59 3.343 -2.455 4.396 1.00 0.00 C ATOM 870 CG2 VAL A 59 3.570 -4.297 6.080 1.00 0.00 C ATOM 0 H VAL A 59 5.211 -5.320 4.539 1.00 0.00 H new ATOM 0 HA VAL A 59 5.935 -2.482 4.349 1.00 0.00 H new ATOM 0 HB VAL A 59 4.272 -2.303 6.311 1.00 0.00 H new ATOM 0 HG11 VAL A 59 2.339 -2.268 4.776 1.00 0.00 H new ATOM 0 HG12 VAL A 59 3.780 -1.519 4.048 1.00 0.00 H new ATOM 0 HG13 VAL A 59 3.292 -3.162 3.568 1.00 0.00 H new ATOM 0 HG21 VAL A 59 2.564 -4.070 6.433 1.00 0.00 H new ATOM 0 HG22 VAL A 59 3.519 -5.063 5.306 1.00 0.00 H new ATOM 0 HG23 VAL A 59 4.173 -4.661 6.912 1.00 0.00 H new ATOM 880 N LEU A 60 7.297 -2.301 6.449 1.00 0.00 N ATOM 881 CA LEU A 60 8.246 -2.247 7.559 1.00 0.00 C ATOM 882 C LEU A 60 7.771 -1.271 8.635 1.00 0.00 C ATOM 883 O LEU A 60 7.729 -0.058 8.411 1.00 0.00 O ATOM 884 CB LEU A 60 9.635 -1.837 7.052 1.00 0.00 C ATOM 885 CG LEU A 60 10.811 -2.650 7.608 1.00 0.00 C ATOM 886 CD1 LEU A 60 10.926 -2.474 9.117 1.00 0.00 C ATOM 887 CD2 LEU A 60 10.665 -4.125 7.247 1.00 0.00 C ATOM 0 H LEU A 60 7.231 -1.438 5.910 1.00 0.00 H new ATOM 0 HA LEU A 60 8.309 -3.241 8.001 1.00 0.00 H new ATOM 0 HB2 LEU A 60 9.643 -1.917 5.965 1.00 0.00 H new ATOM 0 HB3 LEU A 60 9.795 -0.787 7.296 1.00 0.00 H new ATOM 0 HG LEU A 60 11.728 -2.276 7.152 1.00 0.00 H new ATOM 0 HD11 LEU A 60 11.767 -3.060 9.489 1.00 0.00 H new ATOM 0 HD12 LEU A 60 11.086 -1.421 9.349 1.00 0.00 H new ATOM 0 HD13 LEU A 60 10.007 -2.815 9.594 1.00 0.00 H new ATOM 0 HD21 LEU A 60 11.509 -4.684 7.651 1.00 0.00 H new ATOM 0 HD22 LEU A 60 9.738 -4.513 7.669 1.00 0.00 H new ATOM 0 HD23 LEU A 60 10.643 -4.234 6.163 1.00 0.00 H new ATOM 899 N ARG A 61 7.416 -1.807 9.801 1.00 0.00 N ATOM 900 CA ARG A 61 6.943 -0.989 10.919 1.00 0.00 C ATOM 901 C ARG A 61 7.484 -1.518 12.256 1.00 0.00 C ATOM 902 O ARG A 61 6.808 -1.437 13.284 1.00 0.00 O ATOM 903 CB ARG A 61 5.409 -0.965 10.928 1.00 0.00 C ATOM 904 CG ARG A 61 4.812 0.335 11.449 1.00 0.00 C ATOM 905 CD ARG A 61 3.307 0.393 11.215 1.00 0.00 C ATOM 906 NE ARG A 61 2.565 -0.389 12.207 1.00 0.00 N ATOM 907 CZ ARG A 61 2.232 -1.677 12.057 1.00 0.00 C ATOM 908 NH1 ARG A 61 2.553 -2.336 10.944 1.00 0.00 N ATOM 909 NH2 ARG A 61 1.570 -2.306 13.023 1.00 0.00 N ATOM 0 H ARG A 61 7.447 -2.807 9.998 1.00 0.00 H new ATOM 0 HA ARG A 61 7.315 0.028 10.790 1.00 0.00 H new ATOM 0 HB2 ARG A 61 5.047 -1.138 9.914 1.00 0.00 H new ATOM 0 HB3 ARG A 61 5.047 -1.790 11.541 1.00 0.00 H new ATOM 0 HG2 ARG A 61 5.019 0.430 12.515 1.00 0.00 H new ATOM 0 HG3 ARG A 61 5.291 1.180 10.955 1.00 0.00 H new ATOM 0 HD2 ARG A 61 2.975 1.431 11.250 1.00 0.00 H new ATOM 0 HD3 ARG A 61 3.081 0.019 10.216 1.00 0.00 H new ATOM 0 HE ARG A 61 2.284 0.079 13.069 1.00 0.00 H new ATOM 0 HH11 ARG A 61 3.057 -1.859 10.196 1.00 0.00 H new ATOM 0 HH12 ARG A 61 2.295 -3.317 10.840 1.00 0.00 H new ATOM 0 HH21 ARG A 61 1.317 -1.807 13.876 1.00 0.00 H new ATOM 0 HH22 ARG A 61 1.315 -3.287 12.911 1.00 0.00 H new ATOM 923 N LEU A 62 8.711 -2.053 12.229 1.00 0.00 N ATOM 924 CA LEU A 62 9.355 -2.595 13.428 1.00 0.00 C ATOM 925 C LEU A 62 10.822 -2.939 13.149 1.00 0.00 C ATOM 926 O LEU A 62 11.125 -3.999 12.599 1.00 0.00 O ATOM 927 CB LEU A 62 8.608 -3.845 13.920 1.00 0.00 C ATOM 928 CG LEU A 62 9.147 -4.465 15.214 1.00 0.00 C ATOM 929 CD1 LEU A 62 8.521 -3.800 16.431 1.00 0.00 C ATOM 930 CD2 LEU A 62 8.888 -5.966 15.231 1.00 0.00 C ATOM 0 H LEU A 62 9.279 -2.121 11.384 1.00 0.00 H new ATOM 0 HA LEU A 62 9.319 -1.832 14.206 1.00 0.00 H new ATOM 0 HB2 LEU A 62 7.560 -3.586 14.070 1.00 0.00 H new ATOM 0 HB3 LEU A 62 8.640 -4.600 13.134 1.00 0.00 H new ATOM 0 HG LEU A 62 10.224 -4.299 15.252 1.00 0.00 H new ATOM 0 HD11 LEU A 62 8.917 -4.255 17.339 1.00 0.00 H new ATOM 0 HD12 LEU A 62 8.757 -2.736 16.426 1.00 0.00 H new ATOM 0 HD13 LEU A 62 7.439 -3.932 16.402 1.00 0.00 H new ATOM 0 HD21 LEU A 62 9.276 -6.392 16.156 1.00 0.00 H new ATOM 0 HD22 LEU A 62 7.816 -6.151 15.169 1.00 0.00 H new ATOM 0 HD23 LEU A 62 9.386 -6.431 14.380 1.00 0.00 H new ATOM 942 N ILE A 63 11.729 -2.037 13.535 1.00 0.00 N ATOM 943 CA ILE A 63 13.163 -2.249 13.328 1.00 0.00 C ATOM 944 C ILE A 63 13.887 -2.491 14.657 1.00 0.00 C ATOM 945 O ILE A 63 13.502 -1.944 15.691 1.00 0.00 O ATOM 946 CB ILE A 63 13.815 -1.050 12.590 1.00 0.00 C ATOM 947 CG1 ILE A 63 15.292 -1.337 12.293 1.00 0.00 C ATOM 948 CG2 ILE A 63 13.669 0.231 13.403 1.00 0.00 C ATOM 949 CD1 ILE A 63 15.927 -0.340 11.344 1.00 0.00 C ATOM 0 H ILE A 63 11.496 -1.155 13.991 1.00 0.00 H new ATOM 0 HA ILE A 63 13.264 -3.137 12.705 1.00 0.00 H new ATOM 0 HB ILE A 63 13.295 -0.911 11.642 1.00 0.00 H new ATOM 0 HG12 ILE A 63 15.848 -1.338 13.230 1.00 0.00 H new ATOM 0 HG13 ILE A 63 15.381 -2.337 11.868 1.00 0.00 H new ATOM 0 HG21 ILE A 63 14.134 1.058 12.866 1.00 0.00 H new ATOM 0 HG22 ILE A 63 12.611 0.446 13.556 1.00 0.00 H new ATOM 0 HG23 ILE A 63 14.157 0.106 14.369 1.00 0.00 H new ATOM 0 HD11 ILE A 63 16.971 -0.607 11.181 1.00 0.00 H new ATOM 0 HD12 ILE A 63 15.396 -0.355 10.392 1.00 0.00 H new ATOM 0 HD13 ILE A 63 15.871 0.659 11.775 1.00 0.00 H new ATOM 961 N LYS A 64 14.938 -3.310 14.615 1.00 0.00 N ATOM 962 CA LYS A 64 15.718 -3.626 15.812 1.00 0.00 C ATOM 963 C LYS A 64 16.865 -2.631 15.997 1.00 0.00 C ATOM 964 O LYS A 64 17.002 -2.021 17.058 1.00 0.00 O ATOM 965 CB LYS A 64 16.269 -5.054 15.722 1.00 0.00 C ATOM 966 CG LYS A 64 16.479 -5.717 17.076 1.00 0.00 C ATOM 967 CD LYS A 64 15.158 -6.088 17.736 1.00 0.00 C ATOM 968 CE LYS A 64 14.565 -7.355 17.136 1.00 0.00 C ATOM 969 NZ LYS A 64 13.109 -7.487 17.433 1.00 0.00 N ATOM 0 H LYS A 64 15.269 -3.767 13.765 1.00 0.00 H new ATOM 0 HA LYS A 64 15.059 -3.552 16.677 1.00 0.00 H new ATOM 0 HB2 LYS A 64 15.583 -5.662 15.133 1.00 0.00 H new ATOM 0 HB3 LYS A 64 17.218 -5.034 15.186 1.00 0.00 H new ATOM 0 HG2 LYS A 64 17.087 -6.613 16.951 1.00 0.00 H new ATOM 0 HG3 LYS A 64 17.034 -5.043 17.728 1.00 0.00 H new ATOM 0 HD2 LYS A 64 15.313 -6.230 18.806 1.00 0.00 H new ATOM 0 HD3 LYS A 64 14.451 -5.266 17.622 1.00 0.00 H new ATOM 0 HE2 LYS A 64 14.716 -7.349 16.056 1.00 0.00 H new ATOM 0 HE3 LYS A 64 15.095 -8.224 17.527 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 12.746 -8.363 17.006 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 12.966 -7.518 18.463 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 12.599 -6.672 17.038 1.00 0.00 H new ATOM 983 N GLY A 65 17.689 -2.480 14.959 1.00 0.00 N ATOM 984 CA GLY A 65 18.817 -1.567 15.022 1.00 0.00 C ATOM 985 C GLY A 65 19.880 -1.895 13.990 1.00 0.00 C ATOM 986 O GLY A 65 20.394 -3.015 13.957 1.00 0.00 O ATOM 0 H GLY A 65 17.593 -2.977 14.073 1.00 0.00 H new ATOM 0 HA2 GLY A 65 18.465 -0.547 14.867 1.00 0.00 H new ATOM 0 HA3 GLY A 65 19.257 -1.604 16.019 1.00 0.00 H new ATOM 990 N GLY A 66 20.210 -0.918 13.144 1.00 0.00 N ATOM 991 CA GLY A 66 21.219 -1.128 12.118 1.00 0.00 C ATOM 992 C GLY A 66 22.633 -1.175 12.673 1.00 0.00 C ATOM 993 O GLY A 66 22.853 -0.673 13.799 1.00 0.00 O ATOM 0 H GLY A 66 19.796 0.014 13.152 1.00 0.00 H new ATOM 0 HA2 GLY A 66 21.009 -2.061 11.596 1.00 0.00 H new ATOM 0 HA3 GLY A 66 21.151 -0.328 11.381 1.00 0.00 H new TER 997 GLY A 66