USER MOD reduce.3.24.130724 H: found=0, std=0, add=498, rem=0, adj=11 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+ -114:sc= -0.348 (180deg=-1.15) USER MOD Set 1.2: A 22 THR OG1 : rot -54:sc= 0.495 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= -0.516 X(o=-0.52,f=-0.27) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.0041 USER MOD Single : A 12 THR OG1 : rot 18:sc= 0.273 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 140:sc= 0.107 USER MOD Single : A 35 HIS :FLIP no HE2:sc= -4.68 F(o=-5.5!,f=-4.7) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 GLN : amide:sc= -1.18 K(o=-1.2,f=-1.9!) 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+ 169:sc= 0.0143 (180deg=0.00593) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -6.504 0.840 -5.452 1.00 0.00 N ATOM 2 CA MET A 1 -6.990 0.025 -4.305 1.00 0.00 C ATOM 3 C MET A 1 -5.836 -0.378 -3.389 1.00 0.00 C ATOM 4 O MET A 1 -4.666 -0.256 -3.760 1.00 0.00 O ATOM 5 CB MET A 1 -7.692 -1.226 -4.850 1.00 0.00 C ATOM 6 CG MET A 1 -8.831 -1.726 -3.974 1.00 0.00 C ATOM 7 SD MET A 1 -10.092 -2.608 -4.913 1.00 0.00 S ATOM 8 CE MET A 1 -11.574 -1.773 -4.356 1.00 0.00 C ATOM 0 H1 MET A 1 -6.884 1.805 -5.378 1.00 0.00 H new ATOM 0 H2 MET A 1 -5.465 0.875 -5.438 1.00 0.00 H new ATOM 0 H3 MET A 1 -6.824 0.410 -6.343 1.00 0.00 H new ATOM 0 HA MET A 1 -7.689 0.620 -3.717 1.00 0.00 H new ATOM 0 HB2 MET A 1 -8.081 -1.008 -5.845 1.00 0.00 H new ATOM 0 HB3 MET A 1 -6.957 -2.023 -4.963 1.00 0.00 H new ATOM 0 HG2 MET A 1 -8.430 -2.385 -3.204 1.00 0.00 H new ATOM 0 HG3 MET A 1 -9.290 -0.880 -3.463 1.00 0.00 H new ATOM 0 HE1 MET A 1 -12.444 -2.207 -4.849 1.00 0.00 H new ATOM 0 HE2 MET A 1 -11.673 -1.889 -3.277 1.00 0.00 H new ATOM 0 HE3 MET A 1 -11.509 -0.713 -4.602 1.00 0.00 H new ATOM 20 N ASN A 2 -6.171 -0.864 -2.195 1.00 0.00 N ATOM 21 CA ASN A 2 -5.159 -1.290 -1.231 1.00 0.00 C ATOM 22 C ASN A 2 -4.729 -2.732 -1.499 1.00 0.00 C ATOM 23 O ASN A 2 -5.564 -3.607 -1.741 1.00 0.00 O ATOM 24 CB ASN A 2 -5.679 -1.154 0.207 1.00 0.00 C ATOM 25 CG ASN A 2 -7.024 -1.830 0.417 1.00 0.00 C ATOM 26 OD1 ASN A 2 -8.072 -1.192 0.307 1.00 0.00 O ATOM 27 ND2 ASN A 2 -7.004 -3.123 0.720 1.00 0.00 N ATOM 0 H ASN A 2 -7.133 -0.972 -1.873 1.00 0.00 H new ATOM 0 HA ASN A 2 -4.293 -0.639 -1.348 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -4.950 -1.585 0.894 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -5.766 -0.097 0.458 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -7.879 -3.625 0.871 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -6.114 -3.614 0.801 1.00 0.00 H new ATOM 34 N VAL A 3 -3.421 -2.966 -1.452 1.00 0.00 N ATOM 35 CA VAL A 3 -2.861 -4.294 -1.685 1.00 0.00 C ATOM 36 C VAL A 3 -2.474 -4.951 -0.365 1.00 0.00 C ATOM 37 O VAL A 3 -1.951 -4.293 0.535 1.00 0.00 O ATOM 38 CB VAL A 3 -1.622 -4.244 -2.603 1.00 0.00 C ATOM 39 CG1 VAL A 3 -1.241 -5.646 -3.057 1.00 0.00 C ATOM 40 CG2 VAL A 3 -1.870 -3.337 -3.804 1.00 0.00 C ATOM 0 H VAL A 3 -2.724 -2.248 -1.253 1.00 0.00 H new ATOM 0 HA VAL A 3 -3.635 -4.881 -2.180 1.00 0.00 H new ATOM 0 HB VAL A 3 -0.791 -3.827 -2.033 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -0.365 -5.594 -3.704 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -1.013 -6.261 -2.186 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -2.072 -6.089 -3.606 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -0.982 -3.319 -4.436 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -2.716 -3.716 -4.378 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -2.090 -2.327 -3.458 1.00 0.00 H new ATOM 50 N THR A 4 -2.737 -6.250 -0.254 1.00 0.00 N ATOM 51 CA THR A 4 -2.420 -6.992 0.961 1.00 0.00 C ATOM 52 C THR A 4 -0.920 -7.240 1.059 1.00 0.00 C ATOM 53 O THR A 4 -0.328 -7.892 0.195 1.00 0.00 O ATOM 54 CB THR A 4 -3.175 -8.327 0.991 1.00 0.00 C ATOM 55 OG1 THR A 4 -4.425 -8.223 0.326 1.00 0.00 O ATOM 56 CG2 THR A 4 -3.440 -8.832 2.395 1.00 0.00 C ATOM 0 H THR A 4 -3.168 -6.809 -0.990 1.00 0.00 H new ATOM 0 HA THR A 4 -2.734 -6.393 1.816 1.00 0.00 H new ATOM 0 HB THR A 4 -2.521 -9.035 0.482 1.00 0.00 H new ATOM 0 HG1 THR A 4 -4.885 -9.088 0.358 1.00 0.00 H new ATOM 0 HG21 THR A 4 -3.977 -9.779 2.346 1.00 0.00 H new ATOM 0 HG22 THR A 4 -2.493 -8.978 2.914 1.00 0.00 H new ATOM 0 HG23 THR A 4 -4.041 -8.102 2.937 1.00 0.00 H new ATOM 64 N VAL A 5 -0.314 -6.706 2.116 1.00 0.00 N ATOM 65 CA VAL A 5 1.119 -6.849 2.341 1.00 0.00 C ATOM 66 C VAL A 5 1.398 -7.617 3.630 1.00 0.00 C ATOM 67 O VAL A 5 0.753 -7.387 4.655 1.00 0.00 O ATOM 68 CB VAL A 5 1.816 -5.470 2.400 1.00 0.00 C ATOM 69 CG1 VAL A 5 1.793 -4.802 1.033 1.00 0.00 C ATOM 70 CG2 VAL A 5 1.160 -4.571 3.439 1.00 0.00 C ATOM 0 H VAL A 5 -0.798 -6.167 2.834 1.00 0.00 H new ATOM 0 HA VAL A 5 1.523 -7.411 1.499 1.00 0.00 H new ATOM 0 HB VAL A 5 2.853 -5.629 2.694 1.00 0.00 H new ATOM 0 HG11 VAL A 5 2.288 -3.833 1.093 1.00 0.00 H new ATOM 0 HG12 VAL A 5 2.314 -5.431 0.312 1.00 0.00 H new ATOM 0 HG13 VAL A 5 0.760 -4.663 0.713 1.00 0.00 H new ATOM 0 HG21 VAL A 5 1.669 -3.608 3.460 1.00 0.00 H new ATOM 0 HG22 VAL A 5 0.112 -4.422 3.181 1.00 0.00 H new ATOM 0 HG23 VAL A 5 1.229 -5.039 4.421 1.00 0.00 H new ATOM 80 N GLU A 6 2.365 -8.528 3.573 1.00 0.00 N ATOM 81 CA GLU A 6 2.730 -9.330 4.734 1.00 0.00 C ATOM 82 C GLU A 6 3.660 -8.550 5.659 1.00 0.00 C ATOM 83 O GLU A 6 4.791 -8.227 5.290 1.00 0.00 O ATOM 84 CB GLU A 6 3.408 -10.631 4.295 1.00 0.00 C ATOM 85 CG GLU A 6 2.448 -11.669 3.736 1.00 0.00 C ATOM 86 CD GLU A 6 3.126 -12.640 2.787 1.00 0.00 C ATOM 87 OE1 GLU A 6 3.846 -12.178 1.875 1.00 0.00 O ATOM 88 OE2 GLU A 6 2.938 -13.862 2.955 1.00 0.00 O ATOM 0 H GLU A 6 2.910 -8.729 2.734 1.00 0.00 H new ATOM 0 HA GLU A 6 1.817 -9.571 5.278 1.00 0.00 H new ATOM 0 HB2 GLU A 6 4.159 -10.401 3.539 1.00 0.00 H new ATOM 0 HB3 GLU A 6 3.935 -11.060 5.147 1.00 0.00 H new ATOM 0 HG2 GLU A 6 2.000 -12.225 4.560 1.00 0.00 H new ATOM 0 HG3 GLU A 6 1.636 -11.163 3.214 1.00 0.00 H new ATOM 95 N VAL A 7 3.172 -8.255 6.861 1.00 0.00 N ATOM 96 CA VAL A 7 3.948 -7.517 7.853 1.00 0.00 C ATOM 97 C VAL A 7 4.791 -8.469 8.692 1.00 0.00 C ATOM 98 O VAL A 7 4.301 -9.504 9.150 1.00 0.00 O ATOM 99 CB VAL A 7 3.043 -6.686 8.789 1.00 0.00 C ATOM 100 CG1 VAL A 7 3.876 -5.741 9.644 1.00 0.00 C ATOM 101 CG2 VAL A 7 2.002 -5.916 7.988 1.00 0.00 C ATOM 0 H VAL A 7 2.237 -8.518 7.173 1.00 0.00 H new ATOM 0 HA VAL A 7 4.597 -6.835 7.304 1.00 0.00 H new ATOM 0 HB VAL A 7 2.519 -7.372 9.454 1.00 0.00 H new ATOM 0 HG11 VAL A 7 3.219 -5.165 10.296 1.00 0.00 H new ATOM 0 HG12 VAL A 7 4.574 -6.319 10.251 1.00 0.00 H new ATOM 0 HG13 VAL A 7 4.433 -5.062 8.999 1.00 0.00 H new ATOM 0 HG21 VAL A 7 1.375 -5.338 8.667 1.00 0.00 H new ATOM 0 HG22 VAL A 7 2.503 -5.242 7.293 1.00 0.00 H new ATOM 0 HG23 VAL A 7 1.381 -6.617 7.430 1.00 0.00 H new ATOM 111 N VAL A 8 6.059 -8.114 8.891 1.00 0.00 N ATOM 112 CA VAL A 8 6.970 -8.943 9.679 1.00 0.00 C ATOM 113 C VAL A 8 6.419 -9.168 11.087 1.00 0.00 C ATOM 114 O VAL A 8 6.182 -8.213 11.829 1.00 0.00 O ATOM 115 CB VAL A 8 8.381 -8.314 9.779 1.00 0.00 C ATOM 116 CG1 VAL A 8 9.355 -9.279 10.444 1.00 0.00 C ATOM 117 CG2 VAL A 8 8.888 -7.902 8.403 1.00 0.00 C ATOM 0 H VAL A 8 6.478 -7.262 8.519 1.00 0.00 H new ATOM 0 HA VAL A 8 7.053 -9.899 9.162 1.00 0.00 H new ATOM 0 HB VAL A 8 8.311 -7.419 10.397 1.00 0.00 H new ATOM 0 HG11 VAL A 8 10.341 -8.817 10.504 1.00 0.00 H new ATOM 0 HG12 VAL A 8 9.003 -9.516 11.448 1.00 0.00 H new ATOM 0 HG13 VAL A 8 9.419 -10.195 9.856 1.00 0.00 H new ATOM 0 HG21 VAL A 8 9.881 -7.463 8.498 1.00 0.00 H new ATOM 0 HG22 VAL A 8 8.939 -8.778 7.757 1.00 0.00 H new ATOM 0 HG23 VAL A 8 8.207 -7.170 7.969 1.00 0.00 H new ATOM 127 N GLY A 9 6.208 -10.436 11.437 1.00 0.00 N ATOM 128 CA GLY A 9 5.676 -10.779 12.745 1.00 0.00 C ATOM 129 C GLY A 9 4.283 -11.374 12.655 1.00 0.00 C ATOM 130 O GLY A 9 4.094 -12.434 12.053 1.00 0.00 O ATOM 0 H GLY A 9 6.398 -11.236 10.833 1.00 0.00 H new ATOM 0 HA2 GLY A 9 6.343 -11.490 13.232 1.00 0.00 H new ATOM 0 HA3 GLY A 9 5.649 -9.887 13.371 1.00 0.00 H new ATOM 134 N GLU A 10 3.305 -10.693 13.253 1.00 0.00 N ATOM 135 CA GLU A 10 1.921 -11.159 13.236 1.00 0.00 C ATOM 136 C GLU A 10 0.997 -10.129 12.583 1.00 0.00 C ATOM 137 O GLU A 10 1.338 -8.946 12.494 1.00 0.00 O ATOM 138 CB GLU A 10 1.447 -11.462 14.660 1.00 0.00 C ATOM 139 CG GLU A 10 1.613 -12.921 15.059 1.00 0.00 C ATOM 140 CD GLU A 10 2.217 -13.092 16.441 1.00 0.00 C ATOM 141 OE1 GLU A 10 1.622 -12.588 17.419 1.00 0.00 O ATOM 142 OE2 GLU A 10 3.281 -13.736 16.547 1.00 0.00 O ATOM 0 H GLU A 10 3.447 -9.817 13.755 1.00 0.00 H new ATOM 0 HA GLU A 10 1.882 -12.073 12.644 1.00 0.00 H new ATOM 0 HB2 GLU A 10 2.002 -10.837 15.360 1.00 0.00 H new ATOM 0 HB3 GLU A 10 0.396 -11.186 14.751 1.00 0.00 H new ATOM 0 HG2 GLU A 10 0.641 -13.413 15.030 1.00 0.00 H new ATOM 0 HG3 GLU A 10 2.246 -13.423 14.327 1.00 0.00 H new ATOM 149 N GLU A 11 -0.175 -10.595 12.138 1.00 0.00 N ATOM 150 CA GLU A 11 -1.180 -9.738 11.496 1.00 0.00 C ATOM 151 C GLU A 11 -0.726 -9.256 10.117 1.00 0.00 C ATOM 152 O GLU A 11 0.460 -9.001 9.891 1.00 0.00 O ATOM 153 CB GLU A 11 -1.516 -8.530 12.379 1.00 0.00 C ATOM 154 CG GLU A 11 -2.104 -8.898 13.736 1.00 0.00 C ATOM 155 CD GLU A 11 -1.100 -8.793 14.872 1.00 0.00 C ATOM 156 OE1 GLU A 11 -0.328 -7.809 14.900 1.00 0.00 O ATOM 157 OE2 GLU A 11 -1.090 -9.692 15.736 1.00 0.00 O ATOM 0 H GLU A 11 -0.454 -11.573 12.212 1.00 0.00 H new ATOM 0 HA GLU A 11 -2.074 -10.347 11.365 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -0.611 -7.943 12.534 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -2.223 -7.891 11.849 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -2.951 -8.245 13.947 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -2.490 -9.917 13.693 1.00 0.00 H new ATOM 164 N THR A 12 -1.686 -9.119 9.202 1.00 0.00 N ATOM 165 CA THR A 12 -1.406 -8.652 7.847 1.00 0.00 C ATOM 166 C THR A 12 -2.159 -7.352 7.565 1.00 0.00 C ATOM 167 O THR A 12 -3.342 -7.223 7.892 1.00 0.00 O ATOM 168 CB THR A 12 -1.777 -9.729 6.816 1.00 0.00 C ATOM 169 OG1 THR A 12 -1.311 -9.377 5.522 1.00 0.00 O ATOM 170 CG2 THR A 12 -3.267 -9.995 6.718 1.00 0.00 C ATOM 0 H THR A 12 -2.669 -9.327 9.378 1.00 0.00 H new ATOM 0 HA THR A 12 -0.337 -8.455 7.763 1.00 0.00 H new ATOM 0 HB THR A 12 -1.292 -10.637 7.174 1.00 0.00 H new ATOM 0 HG1 THR A 12 -0.625 -8.681 5.599 1.00 0.00 H new ATOM 0 HG21 THR A 12 -3.450 -10.767 5.970 1.00 0.00 H new ATOM 0 HG22 THR A 12 -3.641 -10.331 7.685 1.00 0.00 H new ATOM 0 HG23 THR A 12 -3.782 -9.079 6.428 1.00 0.00 H new ATOM 178 N SER A 13 -1.462 -6.389 6.967 1.00 0.00 N ATOM 179 CA SER A 13 -2.050 -5.090 6.646 1.00 0.00 C ATOM 180 C SER A 13 -2.033 -4.836 5.141 1.00 0.00 C ATOM 181 O SER A 13 -1.315 -5.506 4.399 1.00 0.00 O ATOM 182 CB SER A 13 -1.295 -3.971 7.373 1.00 0.00 C ATOM 183 OG SER A 13 -1.909 -3.663 8.614 1.00 0.00 O ATOM 0 H SER A 13 -0.484 -6.484 6.693 1.00 0.00 H new ATOM 0 HA SER A 13 -3.087 -5.099 6.981 1.00 0.00 H new ATOM 0 HB2 SER A 13 -0.262 -4.275 7.541 1.00 0.00 H new ATOM 0 HB3 SER A 13 -1.268 -3.080 6.746 1.00 0.00 H new ATOM 0 HG SER A 13 -1.408 -2.948 9.058 1.00 0.00 H new ATOM 189 N GLU A 14 -2.833 -3.867 4.695 1.00 0.00 N ATOM 190 CA GLU A 14 -2.907 -3.526 3.278 1.00 0.00 C ATOM 191 C GLU A 14 -2.404 -2.105 3.029 1.00 0.00 C ATOM 192 O GLU A 14 -2.617 -1.208 3.847 1.00 0.00 O ATOM 193 CB GLU A 14 -4.339 -3.669 2.764 1.00 0.00 C ATOM 194 CG GLU A 14 -4.909 -5.071 2.918 1.00 0.00 C ATOM 195 CD GLU A 14 -6.109 -5.117 3.844 1.00 0.00 C ATOM 196 OE1 GLU A 14 -7.114 -4.436 3.549 1.00 0.00 O ATOM 197 OE2 GLU A 14 -6.043 -5.836 4.863 1.00 0.00 O ATOM 0 H GLU A 14 -3.437 -3.306 5.295 1.00 0.00 H new ATOM 0 HA GLU A 14 -2.266 -4.220 2.735 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -4.979 -2.966 3.298 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -4.367 -3.389 1.711 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -5.197 -5.451 1.938 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -4.134 -5.734 3.302 1.00 0.00 H new ATOM 204 N VAL A 15 -1.736 -1.911 1.891 1.00 0.00 N ATOM 205 CA VAL A 15 -1.197 -0.606 1.521 1.00 0.00 C ATOM 206 C VAL A 15 -1.787 -0.112 0.204 1.00 0.00 C ATOM 207 O VAL A 15 -1.962 -0.881 -0.743 1.00 0.00 O ATOM 208 CB VAL A 15 0.345 -0.641 1.421 1.00 0.00 C ATOM 209 CG1 VAL A 15 0.801 -1.609 0.339 1.00 0.00 C ATOM 210 CG2 VAL A 15 0.910 0.752 1.170 1.00 0.00 C ATOM 0 H VAL A 15 -1.556 -2.647 1.208 1.00 0.00 H new ATOM 0 HA VAL A 15 -1.480 0.089 2.312 1.00 0.00 H new ATOM 0 HB VAL A 15 0.731 -0.995 2.377 1.00 0.00 H new ATOM 0 HG11 VAL A 15 1.890 -1.614 0.290 1.00 0.00 H new ATOM 0 HG12 VAL A 15 0.444 -2.612 0.574 1.00 0.00 H new ATOM 0 HG13 VAL A 15 0.396 -1.296 -0.623 1.00 0.00 H new ATOM 0 HG21 VAL A 15 1.997 0.697 1.104 1.00 0.00 H new ATOM 0 HG22 VAL A 15 0.509 1.144 0.235 1.00 0.00 H new ATOM 0 HG23 VAL A 15 0.629 1.412 1.991 1.00 0.00 H new ATOM 220 N ALA A 16 -2.084 1.181 0.155 1.00 0.00 N ATOM 221 CA ALA A 16 -2.651 1.801 -1.038 1.00 0.00 C ATOM 222 C ALA A 16 -1.551 2.219 -2.008 1.00 0.00 C ATOM 223 O ALA A 16 -0.582 2.870 -1.617 1.00 0.00 O ATOM 224 CB ALA A 16 -3.509 2.998 -0.655 1.00 0.00 C ATOM 0 H ALA A 16 -1.941 1.825 0.933 1.00 0.00 H new ATOM 0 HA ALA A 16 -3.282 1.066 -1.539 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -3.925 3.450 -1.555 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -4.320 2.671 -0.005 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -2.897 3.731 -0.130 1.00 0.00 H new ATOM 230 N VAL A 17 -1.708 1.832 -3.273 1.00 0.00 N ATOM 231 CA VAL A 17 -0.723 2.155 -4.307 1.00 0.00 C ATOM 232 C VAL A 17 -1.312 3.057 -5.395 1.00 0.00 C ATOM 233 O VAL A 17 -2.532 3.151 -5.551 1.00 0.00 O ATOM 234 CB VAL A 17 -0.155 0.877 -4.965 1.00 0.00 C ATOM 235 CG1 VAL A 17 0.731 0.119 -3.984 1.00 0.00 C ATOM 236 CG2 VAL A 17 -1.279 -0.014 -5.482 1.00 0.00 C ATOM 0 H VAL A 17 -2.508 1.294 -3.608 1.00 0.00 H new ATOM 0 HA VAL A 17 0.083 2.690 -3.805 1.00 0.00 H new ATOM 0 HB VAL A 17 0.456 1.175 -5.817 1.00 0.00 H new ATOM 0 HG11 VAL A 17 1.122 -0.778 -4.465 1.00 0.00 H new ATOM 0 HG12 VAL A 17 1.560 0.756 -3.675 1.00 0.00 H new ATOM 0 HG13 VAL A 17 0.146 -0.164 -3.109 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -0.854 -0.907 -5.941 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -1.924 -0.304 -4.653 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -1.864 0.531 -6.223 1.00 0.00 H new ATOM 246 N ASP A 18 -0.424 3.718 -6.140 1.00 0.00 N ATOM 247 CA ASP A 18 -0.822 4.623 -7.222 1.00 0.00 C ATOM 248 C ASP A 18 -0.695 3.960 -8.597 1.00 0.00 C ATOM 249 O ASP A 18 -1.325 4.401 -9.560 1.00 0.00 O ATOM 250 CB ASP A 18 0.029 5.898 -7.183 1.00 0.00 C ATOM 251 CG ASP A 18 1.510 5.621 -7.375 1.00 0.00 C ATOM 252 OD1 ASP A 18 2.138 5.071 -6.445 1.00 0.00 O ATOM 253 OD2 ASP A 18 2.040 5.956 -8.453 1.00 0.00 O ATOM 0 H ASP A 18 0.585 3.643 -6.012 1.00 0.00 H new ATOM 0 HA ASP A 18 -1.871 4.875 -7.067 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -0.312 6.581 -7.960 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -0.121 6.401 -6.228 1.00 0.00 H new ATOM 258 N ASP A 19 0.128 2.907 -8.687 1.00 0.00 N ATOM 259 CA ASP A 19 0.338 2.190 -9.950 1.00 0.00 C ATOM 260 C ASP A 19 -0.989 1.765 -10.581 1.00 0.00 C ATOM 261 O ASP A 19 -1.125 1.756 -11.806 1.00 0.00 O ATOM 262 CB ASP A 19 1.224 0.959 -9.727 1.00 0.00 C ATOM 263 CG ASP A 19 2.109 0.666 -10.924 1.00 0.00 C ATOM 264 OD1 ASP A 19 3.086 1.417 -11.139 1.00 0.00 O ATOM 265 OD2 ASP A 19 1.826 -0.310 -11.647 1.00 0.00 O ATOM 0 H ASP A 19 0.659 2.533 -7.900 1.00 0.00 H new ATOM 0 HA ASP A 19 0.838 2.874 -10.636 1.00 0.00 H new ATOM 0 HB2 ASP A 19 1.847 1.116 -8.847 1.00 0.00 H new ATOM 0 HB3 ASP A 19 0.595 0.093 -9.522 1.00 0.00 H new ATOM 270 N ASP A 20 -1.966 1.414 -9.742 1.00 0.00 N ATOM 271 CA ASP A 20 -3.279 0.994 -10.230 1.00 0.00 C ATOM 272 C ASP A 20 -4.027 2.168 -10.864 1.00 0.00 C ATOM 273 O ASP A 20 -4.516 2.066 -11.992 1.00 0.00 O ATOM 274 CB ASP A 20 -4.109 0.398 -9.082 1.00 0.00 C ATOM 275 CG ASP A 20 -5.308 -0.400 -9.569 1.00 0.00 C ATOM 276 OD1 ASP A 20 -6.094 0.133 -10.380 1.00 0.00 O ATOM 277 OD2 ASP A 20 -5.467 -1.556 -9.127 1.00 0.00 O ATOM 0 H ASP A 20 -1.873 1.412 -8.726 1.00 0.00 H new ATOM 0 HA ASP A 20 -3.129 0.230 -10.993 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -3.472 -0.247 -8.477 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -4.454 1.204 -8.434 1.00 0.00 H new ATOM 282 N GLY A 21 -4.119 3.278 -10.131 1.00 0.00 N ATOM 283 CA GLY A 21 -4.818 4.449 -10.635 1.00 0.00 C ATOM 284 C GLY A 21 -6.282 4.477 -10.218 1.00 0.00 C ATOM 285 O GLY A 21 -7.114 5.076 -10.901 1.00 0.00 O ATOM 0 H GLY A 21 -3.722 3.386 -9.198 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -4.322 5.349 -10.271 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -4.753 4.467 -11.723 1.00 0.00 H new ATOM 289 N THR A 22 -6.598 3.824 -9.095 1.00 0.00 N ATOM 290 CA THR A 22 -7.971 3.773 -8.590 1.00 0.00 C ATOM 291 C THR A 22 -8.260 4.955 -7.665 1.00 0.00 C ATOM 292 O THR A 22 -7.385 5.784 -7.405 1.00 0.00 O ATOM 293 CB THR A 22 -8.229 2.455 -7.839 1.00 0.00 C ATOM 294 OG1 THR A 22 -7.250 1.476 -8.154 1.00 0.00 O ATOM 295 CG2 THR A 22 -9.588 1.856 -8.129 1.00 0.00 C ATOM 0 H THR A 22 -5.921 3.324 -8.519 1.00 0.00 H new ATOM 0 HA THR A 22 -8.639 3.829 -9.450 1.00 0.00 H new ATOM 0 HB THR A 22 -8.181 2.723 -6.784 1.00 0.00 H new ATOM 0 HG1 THR A 22 -7.207 1.357 -9.126 1.00 0.00 H new ATOM 0 HG21 THR A 22 -9.704 0.929 -7.568 1.00 0.00 H new ATOM 0 HG22 THR A 22 -10.366 2.559 -7.833 1.00 0.00 H new ATOM 0 HG23 THR A 22 -9.674 1.648 -9.195 1.00 0.00 H new ATOM 303 N TYR A 23 -9.497 5.023 -7.166 1.00 0.00 N ATOM 304 CA TYR A 23 -9.912 6.098 -6.262 1.00 0.00 C ATOM 305 C TYR A 23 -9.024 6.156 -5.015 1.00 0.00 C ATOM 306 O TYR A 23 -8.775 7.237 -4.478 1.00 0.00 O ATOM 307 CB TYR A 23 -11.375 5.912 -5.851 1.00 0.00 C ATOM 308 CG TYR A 23 -12.081 7.206 -5.517 1.00 0.00 C ATOM 309 CD1 TYR A 23 -12.210 8.214 -6.465 1.00 0.00 C ATOM 310 CD2 TYR A 23 -12.614 7.421 -4.254 1.00 0.00 C ATOM 311 CE1 TYR A 23 -12.857 9.396 -6.163 1.00 0.00 C ATOM 312 CE2 TYR A 23 -13.262 8.600 -3.944 1.00 0.00 C ATOM 313 CZ TYR A 23 -13.379 9.586 -4.901 1.00 0.00 C ATOM 314 OH TYR A 23 -14.025 10.762 -4.596 1.00 0.00 O ATOM 0 H TYR A 23 -10.230 4.345 -7.374 1.00 0.00 H new ATOM 0 HA TYR A 23 -9.805 7.041 -6.798 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -11.910 5.415 -6.660 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -11.419 5.251 -4.986 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -11.798 8.071 -7.453 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -12.520 6.653 -3.501 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -12.954 10.168 -6.912 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -13.675 8.749 -2.957 1.00 0.00 H new ATOM 0 HH TYR A 23 -14.334 10.734 -3.666 1.00 0.00 H new ATOM 324 N ALA A 24 -8.540 4.992 -4.566 1.00 0.00 N ATOM 325 CA ALA A 24 -7.672 4.920 -3.390 1.00 0.00 C ATOM 326 C ALA A 24 -6.438 5.806 -3.567 1.00 0.00 C ATOM 327 O ALA A 24 -5.982 6.447 -2.616 1.00 0.00 O ATOM 328 CB ALA A 24 -7.248 3.480 -3.128 1.00 0.00 C ATOM 0 H ALA A 24 -8.736 4.090 -5.000 1.00 0.00 H new ATOM 0 HA ALA A 24 -8.237 5.283 -2.532 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -6.603 3.445 -2.250 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -8.132 2.866 -2.954 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -6.705 3.097 -3.992 1.00 0.00 H new ATOM 334 N ASP A 25 -5.908 5.846 -4.793 1.00 0.00 N ATOM 335 CA ASP A 25 -4.735 6.662 -5.103 1.00 0.00 C ATOM 336 C ASP A 25 -5.051 8.150 -4.939 1.00 0.00 C ATOM 337 O ASP A 25 -4.233 8.910 -4.418 1.00 0.00 O ATOM 338 CB ASP A 25 -4.248 6.384 -6.534 1.00 0.00 C ATOM 339 CG ASP A 25 -3.031 7.209 -6.925 1.00 0.00 C ATOM 340 OD1 ASP A 25 -2.240 7.579 -6.029 1.00 0.00 O ATOM 341 OD2 ASP A 25 -2.868 7.484 -8.132 1.00 0.00 O ATOM 0 H ASP A 25 -6.275 5.321 -5.587 1.00 0.00 H new ATOM 0 HA ASP A 25 -3.943 6.395 -4.403 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -4.007 5.325 -6.629 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -5.058 6.590 -7.233 1.00 0.00 H new ATOM 346 N LEU A 26 -6.245 8.556 -5.376 1.00 0.00 N ATOM 347 CA LEU A 26 -6.674 9.950 -5.266 1.00 0.00 C ATOM 348 C LEU A 26 -6.609 10.427 -3.814 1.00 0.00 C ATOM 349 O LEU A 26 -6.243 11.570 -3.545 1.00 0.00 O ATOM 350 CB LEU A 26 -8.099 10.107 -5.809 1.00 0.00 C ATOM 351 CG LEU A 26 -8.627 11.543 -5.853 1.00 0.00 C ATOM 352 CD1 LEU A 26 -8.731 12.032 -7.292 1.00 0.00 C ATOM 353 CD2 LEU A 26 -9.977 11.634 -5.155 1.00 0.00 C ATOM 0 H LEU A 26 -6.931 7.938 -5.809 1.00 0.00 H new ATOM 0 HA LEU A 26 -5.997 10.565 -5.859 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -8.134 9.693 -6.817 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -8.772 9.508 -5.195 1.00 0.00 H new ATOM 0 HG LEU A 26 -7.923 12.186 -5.325 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -9.108 13.055 -7.302 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -7.746 12.004 -7.758 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -9.413 11.388 -7.847 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -10.339 12.661 -5.195 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -10.690 10.979 -5.655 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -9.870 11.327 -4.115 1.00 0.00 H new ATOM 365 N VAL A 27 -6.956 9.536 -2.882 1.00 0.00 N ATOM 366 CA VAL A 27 -6.927 9.860 -1.458 1.00 0.00 C ATOM 367 C VAL A 27 -5.490 10.042 -0.967 1.00 0.00 C ATOM 368 O VAL A 27 -5.161 11.051 -0.343 1.00 0.00 O ATOM 369 CB VAL A 27 -7.619 8.772 -0.608 1.00 0.00 C ATOM 370 CG1 VAL A 27 -7.733 9.216 0.842 1.00 0.00 C ATOM 371 CG2 VAL A 27 -8.991 8.430 -1.179 1.00 0.00 C ATOM 0 H VAL A 27 -7.260 8.585 -3.090 1.00 0.00 H new ATOM 0 HA VAL A 27 -7.473 10.795 -1.338 1.00 0.00 H new ATOM 0 HB VAL A 27 -7.005 7.872 -0.641 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -8.223 8.436 1.424 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -6.737 9.399 1.246 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -8.320 10.133 0.897 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -9.460 7.662 -0.564 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -9.616 9.323 -1.183 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -8.879 8.061 -2.198 1.00 0.00 H new ATOM 381 N ARG A 28 -4.634 9.061 -1.261 1.00 0.00 N ATOM 382 CA ARG A 28 -3.228 9.115 -0.856 1.00 0.00 C ATOM 383 C ARG A 28 -2.517 10.320 -1.481 1.00 0.00 C ATOM 384 O ARG A 28 -1.653 10.932 -0.851 1.00 0.00 O ATOM 385 CB ARG A 28 -2.504 7.826 -1.246 1.00 0.00 C ATOM 386 CG ARG A 28 -1.269 7.542 -0.403 1.00 0.00 C ATOM 387 CD ARG A 28 -0.021 8.151 -1.022 1.00 0.00 C ATOM 388 NE ARG A 28 0.899 8.673 -0.008 1.00 0.00 N ATOM 389 CZ ARG A 28 1.973 9.419 -0.284 1.00 0.00 C ATOM 390 NH1 ARG A 28 2.266 9.743 -1.541 1.00 0.00 N ATOM 391 NH2 ARG A 28 2.756 9.841 0.703 1.00 0.00 N ATOM 0 H ARG A 28 -4.890 8.220 -1.778 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.202 9.223 0.228 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -3.196 6.989 -1.155 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -2.212 7.886 -2.294 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -1.412 7.943 0.600 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -1.137 6.465 -0.300 1.00 0.00 H new ATOM 0 HD2 ARG A 28 0.490 7.398 -1.621 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -0.308 8.956 -1.699 1.00 0.00 H new ATOM 0 HE ARG A 28 0.708 8.453 0.970 1.00 0.00 H new ATOM 0 HH11 ARG A 28 1.669 9.422 -2.303 1.00 0.00 H new ATOM 0 HH12 ARG A 28 3.088 10.313 -1.743 1.00 0.00 H new ATOM 0 HH21 ARG A 28 2.537 9.595 1.668 1.00 0.00 H new ATOM 0 HH22 ARG A 28 3.576 10.410 0.495 1.00 0.00 H new ATOM 405 N ALA A 29 -2.886 10.648 -2.724 1.00 0.00 N ATOM 406 CA ALA A 29 -2.291 11.779 -3.443 1.00 0.00 C ATOM 407 C ALA A 29 -2.448 13.089 -2.667 1.00 0.00 C ATOM 408 O ALA A 29 -1.623 13.996 -2.795 1.00 0.00 O ATOM 409 CB ALA A 29 -2.910 11.909 -4.828 1.00 0.00 C ATOM 0 H ALA A 29 -3.597 10.144 -3.254 1.00 0.00 H new ATOM 0 HA ALA A 29 -1.224 11.581 -3.545 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -2.459 12.753 -5.350 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -2.732 10.994 -5.394 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -3.983 12.073 -4.733 1.00 0.00 H new ATOM 415 N VAL A 30 -3.506 13.183 -1.859 1.00 0.00 N ATOM 416 CA VAL A 30 -3.760 14.379 -1.058 1.00 0.00 C ATOM 417 C VAL A 30 -3.161 14.242 0.351 1.00 0.00 C ATOM 418 O VAL A 30 -3.584 14.926 1.282 1.00 0.00 O ATOM 419 CB VAL A 30 -5.277 14.665 -0.951 1.00 0.00 C ATOM 420 CG1 VAL A 30 -5.529 16.057 -0.386 1.00 0.00 C ATOM 421 CG2 VAL A 30 -5.949 14.506 -2.309 1.00 0.00 C ATOM 0 H VAL A 30 -4.200 12.444 -1.743 1.00 0.00 H new ATOM 0 HA VAL A 30 -3.278 15.215 -1.565 1.00 0.00 H new ATOM 0 HB VAL A 30 -5.712 13.938 -0.265 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -6.602 16.234 -0.321 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -5.088 16.132 0.608 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -5.077 16.803 -1.040 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -7.015 14.711 -2.214 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -5.507 15.206 -3.018 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -5.806 13.487 -2.668 1.00 0.00 H new ATOM 431 N ASP A 31 -2.168 13.353 0.498 1.00 0.00 N ATOM 432 CA ASP A 31 -1.511 13.126 1.786 1.00 0.00 C ATOM 433 C ASP A 31 -2.499 12.585 2.823 1.00 0.00 C ATOM 434 O ASP A 31 -2.547 13.059 3.960 1.00 0.00 O ATOM 435 CB ASP A 31 -0.864 14.420 2.298 1.00 0.00 C ATOM 436 CG ASP A 31 0.269 14.901 1.408 1.00 0.00 C ATOM 437 OD1 ASP A 31 -0.016 15.586 0.403 1.00 0.00 O ATOM 438 OD2 ASP A 31 1.440 14.595 1.720 1.00 0.00 O ATOM 0 H ASP A 31 -1.804 12.780 -0.263 1.00 0.00 H new ATOM 0 HA ASP A 31 -0.732 12.379 1.634 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -1.623 15.199 2.365 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -0.484 14.257 3.307 1.00 0.00 H new ATOM 443 N LEU A 32 -3.285 11.586 2.423 1.00 0.00 N ATOM 444 CA LEU A 32 -4.265 10.978 3.315 1.00 0.00 C ATOM 445 C LEU A 32 -4.099 9.460 3.341 1.00 0.00 C ATOM 446 O LEU A 32 -5.065 8.713 3.157 1.00 0.00 O ATOM 447 CB LEU A 32 -5.688 11.347 2.882 1.00 0.00 C ATOM 448 CG LEU A 32 -6.220 12.672 3.434 1.00 0.00 C ATOM 449 CD1 LEU A 32 -6.084 13.777 2.398 1.00 0.00 C ATOM 450 CD2 LEU A 32 -7.671 12.520 3.869 1.00 0.00 C ATOM 0 H LEU A 32 -3.260 11.182 1.487 1.00 0.00 H new ATOM 0 HA LEU A 32 -4.096 11.363 4.321 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -5.719 11.388 1.793 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -6.362 10.548 3.190 1.00 0.00 H new ATOM 0 HG LEU A 32 -5.625 12.947 4.305 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -6.468 14.711 2.809 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -5.034 13.901 2.134 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -6.653 13.512 1.507 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -8.035 13.470 4.259 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -8.278 12.222 3.014 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -7.740 11.758 4.646 1.00 0.00 H new ATOM 462 N SER A 33 -2.868 9.005 3.571 1.00 0.00 N ATOM 463 CA SER A 33 -2.584 7.575 3.622 1.00 0.00 C ATOM 464 C SER A 33 -2.657 7.060 5.058 1.00 0.00 C ATOM 465 O SER A 33 -1.907 7.511 5.927 1.00 0.00 O ATOM 466 CB SER A 33 -1.199 7.269 3.030 1.00 0.00 C ATOM 467 OG SER A 33 -0.473 8.456 2.746 1.00 0.00 O ATOM 0 H SER A 33 -2.057 9.604 3.724 1.00 0.00 H new ATOM 0 HA SER A 33 -3.340 7.065 3.025 1.00 0.00 H new ATOM 0 HB2 SER A 33 -0.632 6.655 3.730 1.00 0.00 H new ATOM 0 HB3 SER A 33 -1.315 6.686 2.116 1.00 0.00 H new ATOM 0 HG SER A 33 0.467 8.331 2.992 1.00 0.00 H new ATOM 473 N PRO A 34 -3.565 6.099 5.327 1.00 0.00 N ATOM 474 CA PRO A 34 -3.736 5.517 6.661 1.00 0.00 C ATOM 475 C PRO A 34 -2.705 4.428 6.971 1.00 0.00 C ATOM 476 O PRO A 34 -2.378 4.186 8.135 1.00 0.00 O ATOM 477 CB PRO A 34 -5.137 4.911 6.588 1.00 0.00 C ATOM 478 CG PRO A 34 -5.307 4.523 5.157 1.00 0.00 C ATOM 479 CD PRO A 34 -4.501 5.506 4.346 1.00 0.00 C ATOM 0 HA PRO A 34 -3.604 6.258 7.449 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -5.230 4.047 7.246 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -5.896 5.630 6.896 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -4.959 3.504 4.988 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -6.358 4.553 4.870 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -3.968 5.011 3.534 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -5.138 6.266 3.892 1.00 0.00 H new ATOM 487 N HIS A 35 -2.210 3.768 5.918 1.00 0.00 N ATOM 488 CA HIS A 35 -1.225 2.689 6.065 1.00 0.00 C ATOM 489 C HIS A 35 0.097 3.207 6.626 1.00 0.00 C ATOM 490 O HIS A 35 0.692 2.582 7.506 1.00 0.00 O ATOM 491 CB HIS A 35 -0.975 1.992 4.715 1.00 0.00 C ATOM 492 CG HIS A 35 -0.841 2.929 3.546 1.00 0.00 C ATOM 493 ND1 HIS A 35 0.247 3.532 3.004 1.00 0.00 N flip ATOM 494 CD2 HIS A 35 -1.919 3.347 2.792 1.00 0.00 C flip ATOM 495 CE1 HIS A 35 -0.192 4.292 1.948 1.00 0.00 C flip ATOM 496 NE2 HIS A 35 -1.500 4.162 1.840 1.00 0.00 N flip ATOM 0 H HIS A 35 -2.476 3.962 4.953 1.00 0.00 H new ATOM 0 HA HIS A 35 -1.639 1.969 6.771 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -0.067 1.394 4.792 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -1.795 1.302 4.519 1.00 0.00 H new ATOM 0 HD1 HIS A 35 1.212 3.438 3.322 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -2.946 3.054 2.955 1.00 0.00 H new ATOM 0 HE1 HIS A 35 0.433 4.898 1.309 1.00 0.00 H new ATOM 505 N GLU A 36 0.550 4.355 6.112 1.00 0.00 N ATOM 506 CA GLU A 36 1.803 4.976 6.551 1.00 0.00 C ATOM 507 C GLU A 36 2.931 3.947 6.667 1.00 0.00 C ATOM 508 O GLU A 36 3.676 3.929 7.651 1.00 0.00 O ATOM 509 CB GLU A 36 1.594 5.700 7.883 1.00 0.00 C ATOM 510 CG GLU A 36 2.046 7.150 7.857 1.00 0.00 C ATOM 511 CD GLU A 36 3.553 7.297 7.760 1.00 0.00 C ATOM 512 OE1 GLU A 36 4.105 7.014 6.673 1.00 0.00 O ATOM 513 OE2 GLU A 36 4.177 7.698 8.761 1.00 0.00 O ATOM 0 H GLU A 36 0.062 4.877 5.384 1.00 0.00 H new ATOM 0 HA GLU A 36 2.101 5.703 5.796 1.00 0.00 H new ATOM 0 HB2 GLU A 36 0.537 5.661 8.148 1.00 0.00 H new ATOM 0 HB3 GLU A 36 2.138 5.171 8.665 1.00 0.00 H new ATOM 0 HG2 GLU A 36 1.581 7.655 7.010 1.00 0.00 H new ATOM 0 HG3 GLU A 36 1.694 7.651 8.759 1.00 0.00 H new ATOM 520 N VAL A 37 3.049 3.094 5.654 1.00 0.00 N ATOM 521 CA VAL A 37 4.079 2.059 5.634 1.00 0.00 C ATOM 522 C VAL A 37 4.898 2.115 4.345 1.00 0.00 C ATOM 523 O VAL A 37 4.457 2.685 3.343 1.00 0.00 O ATOM 524 CB VAL A 37 3.460 0.652 5.778 1.00 0.00 C ATOM 525 CG1 VAL A 37 2.868 0.462 7.170 1.00 0.00 C ATOM 526 CG2 VAL A 37 2.407 0.421 4.702 1.00 0.00 C ATOM 0 H VAL A 37 2.443 3.099 4.834 1.00 0.00 H new ATOM 0 HA VAL A 37 4.736 2.250 6.482 1.00 0.00 H new ATOM 0 HB VAL A 37 4.250 -0.087 5.646 1.00 0.00 H new ATOM 0 HG11 VAL A 37 2.437 -0.536 7.249 1.00 0.00 H new ATOM 0 HG12 VAL A 37 3.652 0.579 7.918 1.00 0.00 H new ATOM 0 HG13 VAL A 37 2.091 1.207 7.340 1.00 0.00 H new ATOM 0 HG21 VAL A 37 1.981 -0.575 4.818 1.00 0.00 H new ATOM 0 HG22 VAL A 37 1.618 1.167 4.799 1.00 0.00 H new ATOM 0 HG23 VAL A 37 2.868 0.506 3.718 1.00 0.00 H new ATOM 536 N THR A 38 6.087 1.514 4.378 1.00 0.00 N ATOM 537 CA THR A 38 6.973 1.488 3.214 1.00 0.00 C ATOM 538 C THR A 38 6.891 0.140 2.498 1.00 0.00 C ATOM 539 O THR A 38 7.138 -0.908 3.101 1.00 0.00 O ATOM 540 CB THR A 38 8.427 1.764 3.625 1.00 0.00 C ATOM 541 OG1 THR A 38 8.491 2.456 4.865 1.00 0.00 O ATOM 542 CG2 THR A 38 9.197 2.576 2.604 1.00 0.00 C ATOM 0 H THR A 38 6.460 1.038 5.199 1.00 0.00 H new ATOM 0 HA THR A 38 6.644 2.272 2.532 1.00 0.00 H new ATOM 0 HB THR A 38 8.886 0.779 3.706 1.00 0.00 H new ATOM 0 HG1 THR A 38 9.428 2.616 5.102 1.00 0.00 H new ATOM 0 HG21 THR A 38 10.216 2.734 2.958 1.00 0.00 H new ATOM 0 HG22 THR A 38 9.222 2.039 1.656 1.00 0.00 H new ATOM 0 HG23 THR A 38 8.709 3.540 2.463 1.00 0.00 H new ATOM 550 N VAL A 39 6.551 0.176 1.211 1.00 0.00 N ATOM 551 CA VAL A 39 6.443 -1.039 0.405 1.00 0.00 C ATOM 552 C VAL A 39 7.812 -1.492 -0.098 1.00 0.00 C ATOM 553 O VAL A 39 8.608 -0.678 -0.572 1.00 0.00 O ATOM 554 CB VAL A 39 5.501 -0.843 -0.806 1.00 0.00 C ATOM 555 CG1 VAL A 39 4.092 -0.510 -0.343 1.00 0.00 C ATOM 556 CG2 VAL A 39 6.036 0.237 -1.744 1.00 0.00 C ATOM 0 H VAL A 39 6.345 1.036 0.703 1.00 0.00 H new ATOM 0 HA VAL A 39 6.024 -1.806 1.056 1.00 0.00 H new ATOM 0 HB VAL A 39 5.463 -1.780 -1.361 1.00 0.00 H new ATOM 0 HG11 VAL A 39 3.446 -0.376 -1.211 1.00 0.00 H new ATOM 0 HG12 VAL A 39 3.709 -1.324 0.272 1.00 0.00 H new ATOM 0 HG13 VAL A 39 4.109 0.410 0.242 1.00 0.00 H new ATOM 0 HG21 VAL A 39 5.356 0.356 -2.587 1.00 0.00 H new ATOM 0 HG22 VAL A 39 6.114 1.181 -1.205 1.00 0.00 H new ATOM 0 HG23 VAL A 39 7.021 -0.054 -2.110 1.00 0.00 H new ATOM 566 N LEU A 40 8.077 -2.791 0.008 1.00 0.00 N ATOM 567 CA LEU A 40 9.348 -3.356 -0.435 1.00 0.00 C ATOM 568 C LEU A 40 9.185 -4.091 -1.762 1.00 0.00 C ATOM 569 O LEU A 40 8.158 -4.723 -2.009 1.00 0.00 O ATOM 570 CB LEU A 40 9.898 -4.325 0.615 1.00 0.00 C ATOM 571 CG LEU A 40 10.820 -3.702 1.670 1.00 0.00 C ATOM 572 CD1 LEU A 40 12.126 -3.242 1.036 1.00 0.00 C ATOM 573 CD2 LEU A 40 10.129 -2.543 2.379 1.00 0.00 C ATOM 0 H LEU A 40 7.427 -3.474 0.398 1.00 0.00 H new ATOM 0 HA LEU A 40 10.048 -2.532 -0.570 1.00 0.00 H new ATOM 0 HB2 LEU A 40 9.058 -4.796 1.125 1.00 0.00 H new ATOM 0 HB3 LEU A 40 10.444 -5.117 0.102 1.00 0.00 H new ATOM 0 HG LEU A 40 11.049 -4.465 2.414 1.00 0.00 H new ATOM 0 HD11 LEU A 40 12.767 -2.803 1.801 1.00 0.00 H new ATOM 0 HD12 LEU A 40 12.632 -4.096 0.585 1.00 0.00 H new ATOM 0 HD13 LEU A 40 11.915 -2.498 0.268 1.00 0.00 H new ATOM 0 HD21 LEU A 40 10.803 -2.118 3.123 1.00 0.00 H new ATOM 0 HD22 LEU A 40 9.863 -1.777 1.650 1.00 0.00 H new ATOM 0 HD23 LEU A 40 9.226 -2.904 2.872 1.00 0.00 H new ATOM 585 N VAL A 41 10.214 -4.025 -2.600 1.00 0.00 N ATOM 586 CA VAL A 41 10.191 -4.701 -3.891 1.00 0.00 C ATOM 587 C VAL A 41 11.004 -5.986 -3.812 1.00 0.00 C ATOM 588 O VAL A 41 12.169 -5.968 -3.408 1.00 0.00 O ATOM 589 CB VAL A 41 10.753 -3.810 -5.019 1.00 0.00 C ATOM 590 CG1 VAL A 41 10.432 -4.409 -6.379 1.00 0.00 C ATOM 591 CG2 VAL A 41 10.205 -2.391 -4.914 1.00 0.00 C ATOM 0 H VAL A 41 11.074 -3.511 -2.408 1.00 0.00 H new ATOM 0 HA VAL A 41 9.151 -4.925 -4.126 1.00 0.00 H new ATOM 0 HB VAL A 41 11.836 -3.763 -4.909 1.00 0.00 H new ATOM 0 HG11 VAL A 41 10.835 -3.768 -7.163 1.00 0.00 H new ATOM 0 HG12 VAL A 41 10.879 -5.400 -6.455 1.00 0.00 H new ATOM 0 HG13 VAL A 41 9.351 -4.488 -6.496 1.00 0.00 H new ATOM 0 HG21 VAL A 41 10.615 -1.782 -5.719 1.00 0.00 H new ATOM 0 HG22 VAL A 41 9.118 -2.414 -4.994 1.00 0.00 H new ATOM 0 HG23 VAL A 41 10.489 -1.961 -3.953 1.00 0.00 H new ATOM 601 N ASP A 42 10.381 -7.104 -4.189 1.00 0.00 N ATOM 602 CA ASP A 42 11.052 -8.394 -4.145 1.00 0.00 C ATOM 603 C ASP A 42 12.193 -8.434 -5.148 1.00 0.00 C ATOM 604 O ASP A 42 11.981 -8.287 -6.350 1.00 0.00 O ATOM 605 CB ASP A 42 10.061 -9.530 -4.440 1.00 0.00 C ATOM 606 CG ASP A 42 9.284 -9.324 -5.730 1.00 0.00 C ATOM 607 OD1 ASP A 42 8.363 -8.478 -5.744 1.00 0.00 O ATOM 608 OD2 ASP A 42 9.591 -10.016 -6.724 1.00 0.00 O ATOM 0 H ASP A 42 9.419 -7.137 -4.526 1.00 0.00 H new ATOM 0 HA ASP A 42 11.456 -8.531 -3.142 1.00 0.00 H new ATOM 0 HB2 ASP A 42 10.605 -10.473 -4.497 1.00 0.00 H new ATOM 0 HB3 ASP A 42 9.359 -9.617 -3.610 1.00 0.00 H new ATOM 613 N GLY A 43 13.398 -8.649 -4.624 1.00 0.00 N ATOM 614 CA GLY A 43 14.608 -8.721 -5.437 1.00 0.00 C ATOM 615 C GLY A 43 14.577 -7.884 -6.713 1.00 0.00 C ATOM 616 O GLY A 43 15.085 -8.319 -7.749 1.00 0.00 O ATOM 0 H GLY A 43 13.562 -8.778 -3.626 1.00 0.00 H new ATOM 0 HA2 GLY A 43 15.455 -8.401 -4.830 1.00 0.00 H new ATOM 0 HA3 GLY A 43 14.785 -9.762 -5.707 1.00 0.00 H new ATOM 620 N ARG A 44 13.977 -6.693 -6.648 1.00 0.00 N ATOM 621 CA ARG A 44 13.883 -5.819 -7.814 1.00 0.00 C ATOM 622 C ARG A 44 14.284 -4.386 -7.473 1.00 0.00 C ATOM 623 O ARG A 44 13.898 -3.862 -6.424 1.00 0.00 O ATOM 624 CB ARG A 44 12.460 -5.839 -8.378 1.00 0.00 C ATOM 625 CG ARG A 44 12.377 -6.313 -9.819 1.00 0.00 C ATOM 626 CD ARG A 44 12.734 -7.787 -9.939 1.00 0.00 C ATOM 627 NE ARG A 44 12.706 -8.247 -11.325 1.00 0.00 N ATOM 628 CZ ARG A 44 12.838 -9.523 -11.693 1.00 0.00 C ATOM 629 NH1 ARG A 44 13.003 -10.477 -10.778 1.00 0.00 N ATOM 630 NH2 ARG A 44 12.803 -9.847 -12.981 1.00 0.00 N ATOM 0 H ARG A 44 13.551 -6.315 -5.802 1.00 0.00 H new ATOM 0 HA ARG A 44 14.576 -6.195 -8.566 1.00 0.00 H new ATOM 0 HB2 ARG A 44 11.842 -6.487 -7.756 1.00 0.00 H new ATOM 0 HB3 ARG A 44 12.039 -4.836 -8.311 1.00 0.00 H new ATOM 0 HG2 ARG A 44 11.369 -6.149 -10.200 1.00 0.00 H new ATOM 0 HG3 ARG A 44 13.052 -5.722 -10.438 1.00 0.00 H new ATOM 0 HD2 ARG A 44 13.727 -7.954 -9.522 1.00 0.00 H new ATOM 0 HD3 ARG A 44 12.036 -8.378 -9.347 1.00 0.00 H new ATOM 0 HE ARG A 44 12.577 -7.549 -12.058 1.00 0.00 H new ATOM 0 HH11 ARG A 44 13.029 -10.235 -9.788 1.00 0.00 H new ATOM 0 HH12 ARG A 44 13.103 -11.450 -11.068 1.00 0.00 H new ATOM 0 HH21 ARG A 44 12.675 -9.121 -13.686 1.00 0.00 H new ATOM 0 HH22 ARG A 44 12.904 -10.822 -13.265 1.00 0.00 H new ATOM 644 N PRO A 45 15.052 -3.724 -8.359 1.00 0.00 N ATOM 645 CA PRO A 45 15.482 -2.341 -8.146 1.00 0.00 C ATOM 646 C PRO A 45 14.346 -1.340 -8.384 1.00 0.00 C ATOM 647 O PRO A 45 14.161 -0.405 -7.604 1.00 0.00 O ATOM 648 CB PRO A 45 16.597 -2.156 -9.176 1.00 0.00 C ATOM 649 CG PRO A 45 16.272 -3.108 -10.276 1.00 0.00 C ATOM 650 CD PRO A 45 15.546 -4.268 -9.642 1.00 0.00 C ATOM 0 HA PRO A 45 15.804 -2.161 -7.120 1.00 0.00 H new ATOM 0 HB2 PRO A 45 16.631 -1.129 -9.540 1.00 0.00 H new ATOM 0 HB3 PRO A 45 17.574 -2.373 -8.743 1.00 0.00 H new ATOM 0 HG2 PRO A 45 15.650 -2.629 -11.032 1.00 0.00 H new ATOM 0 HG3 PRO A 45 17.179 -3.446 -10.777 1.00 0.00 H new ATOM 0 HD2 PRO A 45 14.726 -4.617 -10.270 1.00 0.00 H new ATOM 0 HD3 PRO A 45 16.211 -5.117 -9.486 1.00 0.00 H new ATOM 658 N VAL A 46 13.591 -1.549 -9.469 1.00 0.00 N ATOM 659 CA VAL A 46 12.472 -0.676 -9.824 1.00 0.00 C ATOM 660 C VAL A 46 11.425 -1.441 -10.636 1.00 0.00 C ATOM 661 O VAL A 46 11.774 -2.241 -11.507 1.00 0.00 O ATOM 662 CB VAL A 46 12.937 0.546 -10.651 1.00 0.00 C ATOM 663 CG1 VAL A 46 13.773 1.492 -9.803 1.00 0.00 C ATOM 664 CG2 VAL A 46 13.712 0.100 -11.886 1.00 0.00 C ATOM 0 H VAL A 46 13.738 -2.321 -10.119 1.00 0.00 H new ATOM 0 HA VAL A 46 12.038 -0.327 -8.887 1.00 0.00 H new ATOM 0 HB VAL A 46 12.049 1.085 -10.982 1.00 0.00 H new ATOM 0 HG11 VAL A 46 14.087 2.342 -10.408 1.00 0.00 H new ATOM 0 HG12 VAL A 46 13.179 1.846 -8.960 1.00 0.00 H new ATOM 0 HG13 VAL A 46 14.653 0.967 -9.432 1.00 0.00 H new ATOM 0 HG21 VAL A 46 14.029 0.976 -12.452 1.00 0.00 H new ATOM 0 HG22 VAL A 46 14.589 -0.471 -11.579 1.00 0.00 H new ATOM 0 HG23 VAL A 46 13.073 -0.524 -12.511 1.00 0.00 H new ATOM 674 N PRO A 47 10.125 -1.204 -10.370 1.00 0.00 N ATOM 675 CA PRO A 47 9.037 -1.872 -11.086 1.00 0.00 C ATOM 676 C PRO A 47 8.636 -1.142 -12.374 1.00 0.00 C ATOM 677 O PRO A 47 7.457 -1.102 -12.730 1.00 0.00 O ATOM 678 CB PRO A 47 7.903 -1.821 -10.065 1.00 0.00 C ATOM 679 CG PRO A 47 8.124 -0.546 -9.318 1.00 0.00 C ATOM 680 CD PRO A 47 9.611 -0.269 -9.353 1.00 0.00 C ATOM 0 HA PRO A 47 9.308 -2.875 -11.416 1.00 0.00 H new ATOM 0 HB2 PRO A 47 6.929 -1.830 -10.554 1.00 0.00 H new ATOM 0 HB3 PRO A 47 7.932 -2.682 -9.397 1.00 0.00 H new ATOM 0 HG2 PRO A 47 7.568 0.272 -9.777 1.00 0.00 H new ATOM 0 HG3 PRO A 47 7.772 -0.634 -8.290 1.00 0.00 H new ATOM 0 HD2 PRO A 47 9.818 0.767 -9.623 1.00 0.00 H new ATOM 0 HD3 PRO A 47 10.072 -0.444 -8.381 1.00 0.00 H new ATOM 688 N GLU A 48 9.622 -0.571 -13.071 1.00 0.00 N ATOM 689 CA GLU A 48 9.362 0.153 -14.317 1.00 0.00 C ATOM 690 C GLU A 48 8.925 -0.800 -15.428 1.00 0.00 C ATOM 691 O GLU A 48 8.084 -0.452 -16.258 1.00 0.00 O ATOM 692 CB GLU A 48 10.609 0.928 -14.756 1.00 0.00 C ATOM 693 CG GLU A 48 11.115 1.908 -13.709 1.00 0.00 C ATOM 694 CD GLU A 48 12.268 2.759 -14.209 1.00 0.00 C ATOM 695 OE1 GLU A 48 12.040 3.609 -15.096 1.00 0.00 O ATOM 696 OE2 GLU A 48 13.399 2.576 -13.712 1.00 0.00 O ATOM 0 H GLU A 48 10.604 -0.596 -12.795 1.00 0.00 H new ATOM 0 HA GLU A 48 8.551 0.857 -14.130 1.00 0.00 H new ATOM 0 HB2 GLU A 48 11.403 0.219 -14.992 1.00 0.00 H new ATOM 0 HB3 GLU A 48 10.384 1.473 -15.673 1.00 0.00 H new ATOM 0 HG2 GLU A 48 10.296 2.558 -13.401 1.00 0.00 H new ATOM 0 HG3 GLU A 48 11.434 1.356 -12.825 1.00 0.00 H new ATOM 703 N ASP A 49 9.494 -2.005 -15.431 1.00 0.00 N ATOM 704 CA ASP A 49 9.162 -3.016 -16.436 1.00 0.00 C ATOM 705 C ASP A 49 7.863 -3.750 -16.088 1.00 0.00 C ATOM 706 O ASP A 49 7.256 -4.388 -16.949 1.00 0.00 O ATOM 707 CB ASP A 49 10.312 -4.020 -16.575 1.00 0.00 C ATOM 708 CG ASP A 49 11.255 -3.680 -17.714 1.00 0.00 C ATOM 709 OD1 ASP A 49 11.473 -2.476 -17.975 1.00 0.00 O ATOM 710 OD2 ASP A 49 11.782 -4.619 -18.346 1.00 0.00 O ATOM 0 H ASP A 49 10.189 -2.306 -14.747 1.00 0.00 H new ATOM 0 HA ASP A 49 9.013 -2.504 -17.387 1.00 0.00 H new ATOM 0 HB2 ASP A 49 10.874 -4.053 -15.642 1.00 0.00 H new ATOM 0 HB3 ASP A 49 9.901 -5.017 -16.735 1.00 0.00 H new ATOM 715 N GLN A 50 7.442 -3.660 -14.824 1.00 0.00 N ATOM 716 CA GLN A 50 6.221 -4.315 -14.367 1.00 0.00 C ATOM 717 C GLN A 50 4.989 -3.763 -15.084 1.00 0.00 C ATOM 718 O GLN A 50 4.852 -2.550 -15.255 1.00 0.00 O ATOM 719 CB GLN A 50 6.066 -4.137 -12.857 1.00 0.00 C ATOM 720 CG GLN A 50 5.140 -5.154 -12.219 1.00 0.00 C ATOM 721 CD GLN A 50 5.493 -5.435 -10.772 1.00 0.00 C ATOM 722 OE1 GLN A 50 6.654 -5.338 -10.371 1.00 0.00 O ATOM 723 NE2 GLN A 50 4.492 -5.792 -9.978 1.00 0.00 N ATOM 0 H GLN A 50 7.933 -3.137 -14.099 1.00 0.00 H new ATOM 0 HA GLN A 50 6.302 -5.376 -14.603 1.00 0.00 H new ATOM 0 HB2 GLN A 50 7.048 -4.207 -12.388 1.00 0.00 H new ATOM 0 HB3 GLN A 50 5.687 -3.135 -12.654 1.00 0.00 H new ATOM 0 HG2 GLN A 50 4.114 -4.791 -12.275 1.00 0.00 H new ATOM 0 HG3 GLN A 50 5.181 -6.084 -12.786 1.00 0.00 H new ATOM 0 HE21 GLN A 50 3.545 -5.860 -10.351 1.00 0.00 H new ATOM 0 HE22 GLN A 50 4.669 -5.998 -8.995 1.00 0.00 H new ATOM 732 N SER A 51 4.097 -4.664 -15.498 1.00 0.00 N ATOM 733 CA SER A 51 2.872 -4.278 -16.194 1.00 0.00 C ATOM 734 C SER A 51 1.640 -4.863 -15.500 1.00 0.00 C ATOM 735 O SER A 51 0.886 -5.636 -16.096 1.00 0.00 O ATOM 736 CB SER A 51 2.927 -4.738 -17.657 1.00 0.00 C ATOM 737 OG SER A 51 3.899 -4.009 -18.386 1.00 0.00 O ATOM 0 H SER A 51 4.202 -5.669 -15.362 1.00 0.00 H new ATOM 0 HA SER A 51 2.792 -3.191 -16.167 1.00 0.00 H new ATOM 0 HB2 SER A 51 3.160 -5.802 -17.698 1.00 0.00 H new ATOM 0 HB3 SER A 51 1.948 -4.608 -18.119 1.00 0.00 H new ATOM 0 HG SER A 51 3.915 -4.323 -19.314 1.00 0.00 H new ATOM 743 N VAL A 52 1.444 -4.488 -14.237 1.00 0.00 N ATOM 744 CA VAL A 52 0.304 -4.970 -13.456 1.00 0.00 C ATOM 745 C VAL A 52 -0.317 -3.835 -12.641 1.00 0.00 C ATOM 746 O VAL A 52 0.398 -2.992 -12.096 1.00 0.00 O ATOM 747 CB VAL A 52 0.711 -6.117 -12.500 1.00 0.00 C ATOM 748 CG1 VAL A 52 -0.522 -6.798 -11.919 1.00 0.00 C ATOM 749 CG2 VAL A 52 1.593 -7.135 -13.216 1.00 0.00 C ATOM 0 H VAL A 52 2.060 -3.851 -13.732 1.00 0.00 H new ATOM 0 HA VAL A 52 -0.429 -5.351 -14.167 1.00 0.00 H new ATOM 0 HB VAL A 52 1.285 -5.684 -11.681 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -0.213 -7.601 -11.250 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -1.112 -6.069 -11.363 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -1.124 -7.211 -12.728 1.00 0.00 H new ATOM 0 HG21 VAL A 52 1.866 -7.931 -12.523 1.00 0.00 H new ATOM 0 HG22 VAL A 52 1.048 -7.559 -14.060 1.00 0.00 H new ATOM 0 HG23 VAL A 52 2.496 -6.643 -13.578 1.00 0.00 H new ATOM 759 N GLU A 53 -1.649 -3.825 -12.563 1.00 0.00 N ATOM 760 CA GLU A 53 -2.376 -2.794 -11.816 1.00 0.00 C ATOM 761 C GLU A 53 -1.951 -2.771 -10.345 1.00 0.00 C ATOM 762 O GLU A 53 -1.728 -1.700 -9.775 1.00 0.00 O ATOM 763 CB GLU A 53 -3.893 -3.018 -11.928 1.00 0.00 C ATOM 764 CG GLU A 53 -4.375 -4.328 -11.320 1.00 0.00 C ATOM 765 CD GLU A 53 -5.739 -4.748 -11.838 1.00 0.00 C ATOM 766 OE1 GLU A 53 -5.791 -5.446 -12.873 1.00 0.00 O ATOM 767 OE2 GLU A 53 -6.753 -4.378 -11.210 1.00 0.00 O ATOM 0 H GLU A 53 -2.248 -4.520 -13.008 1.00 0.00 H new ATOM 0 HA GLU A 53 -2.129 -1.827 -12.255 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -4.408 -2.192 -11.439 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -4.176 -2.992 -12.980 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -3.651 -5.113 -11.538 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -4.418 -4.226 -10.236 1.00 0.00 H new ATOM 774 N VAL A 54 -1.841 -3.953 -9.740 1.00 0.00 N ATOM 775 CA VAL A 54 -1.442 -4.071 -8.340 1.00 0.00 C ATOM 776 C VAL A 54 -0.334 -5.106 -8.170 1.00 0.00 C ATOM 777 O VAL A 54 -0.119 -5.949 -9.045 1.00 0.00 O ATOM 778 CB VAL A 54 -2.631 -4.471 -7.435 1.00 0.00 C ATOM 779 CG1 VAL A 54 -3.719 -3.408 -7.465 1.00 0.00 C ATOM 780 CG2 VAL A 54 -3.191 -5.830 -7.847 1.00 0.00 C ATOM 0 H VAL A 54 -2.024 -4.845 -10.200 1.00 0.00 H new ATOM 0 HA VAL A 54 -1.080 -3.088 -8.039 1.00 0.00 H new ATOM 0 HB VAL A 54 -2.264 -4.549 -6.412 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -4.544 -3.713 -6.821 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -3.312 -2.461 -7.110 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -4.082 -3.287 -8.486 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -4.026 -6.091 -7.197 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -3.536 -5.784 -8.880 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -2.412 -6.587 -7.758 1.00 0.00 H new ATOM 790 N ASP A 55 0.359 -5.045 -7.034 1.00 0.00 N ATOM 791 CA ASP A 55 1.439 -5.980 -6.745 1.00 0.00 C ATOM 792 C ASP A 55 1.543 -6.243 -5.243 1.00 0.00 C ATOM 793 O ASP A 55 1.146 -5.408 -4.431 1.00 0.00 O ATOM 794 CB ASP A 55 2.767 -5.443 -7.284 1.00 0.00 C ATOM 795 CG ASP A 55 3.085 -4.043 -6.790 1.00 0.00 C ATOM 796 OD1 ASP A 55 3.491 -3.904 -5.616 1.00 0.00 O ATOM 797 OD2 ASP A 55 2.935 -3.087 -7.580 1.00 0.00 O ATOM 0 H ASP A 55 0.190 -4.357 -6.300 1.00 0.00 H new ATOM 0 HA ASP A 55 1.215 -6.924 -7.242 1.00 0.00 H new ATOM 0 HB2 ASP A 55 3.571 -6.117 -6.990 1.00 0.00 H new ATOM 0 HB3 ASP A 55 2.736 -5.440 -8.374 1.00 0.00 H new ATOM 802 N ARG A 56 2.088 -7.405 -4.884 1.00 0.00 N ATOM 803 CA ARG A 56 2.248 -7.775 -3.481 1.00 0.00 C ATOM 804 C ARG A 56 3.645 -7.404 -2.995 1.00 0.00 C ATOM 805 O ARG A 56 4.647 -7.795 -3.595 1.00 0.00 O ATOM 806 CB ARG A 56 2.007 -9.272 -3.289 1.00 0.00 C ATOM 807 CG ARG A 56 1.332 -9.612 -1.970 1.00 0.00 C ATOM 808 CD ARG A 56 0.328 -10.741 -2.138 1.00 0.00 C ATOM 809 NE ARG A 56 -0.608 -10.819 -1.016 1.00 0.00 N ATOM 810 CZ ARG A 56 -1.662 -11.639 -0.973 1.00 0.00 C ATOM 811 NH1 ARG A 56 -1.929 -12.453 -1.992 1.00 0.00 N ATOM 812 NH2 ARG A 56 -2.452 -11.646 0.095 1.00 0.00 N ATOM 0 H ARG A 56 2.425 -8.104 -5.545 1.00 0.00 H new ATOM 0 HA ARG A 56 1.511 -7.227 -2.894 1.00 0.00 H new ATOM 0 HB2 ARG A 56 1.391 -9.641 -4.109 1.00 0.00 H new ATOM 0 HB3 ARG A 56 2.961 -9.796 -3.346 1.00 0.00 H new ATOM 0 HG2 ARG A 56 2.086 -9.899 -1.237 1.00 0.00 H new ATOM 0 HG3 ARG A 56 0.827 -8.729 -1.579 1.00 0.00 H new ATOM 0 HD2 ARG A 56 -0.228 -10.595 -3.064 1.00 0.00 H new ATOM 0 HD3 ARG A 56 0.860 -11.688 -2.232 1.00 0.00 H new ATOM 0 HE ARG A 56 -0.445 -10.208 -0.215 1.00 0.00 H new ATOM 0 HH11 ARG A 56 -1.327 -12.454 -2.815 1.00 0.00 H new ATOM 0 HH12 ARG A 56 -2.736 -13.075 -1.950 1.00 0.00 H new ATOM 0 HH21 ARG A 56 -2.253 -11.026 0.880 1.00 0.00 H new ATOM 0 HH22 ARG A 56 -3.257 -12.271 0.130 1.00 0.00 H new ATOM 826 N VAL A 57 3.695 -6.633 -1.917 1.00 0.00 N ATOM 827 CA VAL A 57 4.961 -6.177 -1.348 1.00 0.00 C ATOM 828 C VAL A 57 4.993 -6.358 0.170 1.00 0.00 C ATOM 829 O VAL A 57 3.966 -6.625 0.795 1.00 0.00 O ATOM 830 CB VAL A 57 5.216 -4.692 -1.692 1.00 0.00 C ATOM 831 CG1 VAL A 57 5.504 -4.533 -3.179 1.00 0.00 C ATOM 832 CG2 VAL A 57 4.029 -3.829 -1.280 1.00 0.00 C ATOM 0 H VAL A 57 2.869 -6.307 -1.415 1.00 0.00 H new ATOM 0 HA VAL A 57 5.748 -6.790 -1.788 1.00 0.00 H new ATOM 0 HB VAL A 57 6.089 -4.356 -1.133 1.00 0.00 H new ATOM 0 HG11 VAL A 57 5.681 -3.482 -3.405 1.00 0.00 H new ATOM 0 HG12 VAL A 57 6.387 -5.115 -3.443 1.00 0.00 H new ATOM 0 HG13 VAL A 57 4.650 -4.889 -3.755 1.00 0.00 H new ATOM 0 HG21 VAL A 57 4.231 -2.788 -1.532 1.00 0.00 H new ATOM 0 HG22 VAL A 57 3.136 -4.163 -1.808 1.00 0.00 H new ATOM 0 HG23 VAL A 57 3.870 -3.918 -0.205 1.00 0.00 H new ATOM 842 N LYS A 58 6.181 -6.211 0.758 1.00 0.00 N ATOM 843 CA LYS A 58 6.343 -6.353 2.204 1.00 0.00 C ATOM 844 C LYS A 58 6.447 -4.976 2.858 1.00 0.00 C ATOM 845 O LYS A 58 7.138 -4.093 2.346 1.00 0.00 O ATOM 846 CB LYS A 58 7.587 -7.185 2.537 1.00 0.00 C ATOM 847 CG LYS A 58 7.803 -8.374 1.611 1.00 0.00 C ATOM 848 CD LYS A 58 8.043 -9.657 2.392 1.00 0.00 C ATOM 849 CE LYS A 58 6.804 -10.541 2.409 1.00 0.00 C ATOM 850 NZ LYS A 58 6.949 -11.690 3.347 1.00 0.00 N ATOM 0 H LYS A 58 7.042 -5.994 0.256 1.00 0.00 H new ATOM 0 HA LYS A 58 5.468 -6.872 2.595 1.00 0.00 H new ATOM 0 HB2 LYS A 58 8.465 -6.540 2.494 1.00 0.00 H new ATOM 0 HB3 LYS A 58 7.506 -7.546 3.562 1.00 0.00 H new ATOM 0 HG2 LYS A 58 6.932 -8.497 0.967 1.00 0.00 H new ATOM 0 HG3 LYS A 58 8.655 -8.179 0.960 1.00 0.00 H new ATOM 0 HD2 LYS A 58 8.875 -10.204 1.948 1.00 0.00 H new ATOM 0 HD3 LYS A 58 8.331 -9.413 3.415 1.00 0.00 H new ATOM 0 HE2 LYS A 58 5.938 -9.945 2.697 1.00 0.00 H new ATOM 0 HE3 LYS A 58 6.613 -10.916 1.404 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 6.083 -12.266 3.327 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 7.760 -12.274 3.058 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 7.106 -11.333 4.311 1.00 0.00 H new ATOM 864 N VAL A 59 5.754 -4.793 3.981 1.00 0.00 N ATOM 865 CA VAL A 59 5.770 -3.513 4.689 1.00 0.00 C ATOM 866 C VAL A 59 6.558 -3.595 5.993 1.00 0.00 C ATOM 867 O VAL A 59 6.466 -4.583 6.728 1.00 0.00 O ATOM 868 CB VAL A 59 4.347 -3.005 5.007 1.00 0.00 C ATOM 869 CG1 VAL A 59 3.728 -2.341 3.784 1.00 0.00 C ATOM 870 CG2 VAL A 59 3.463 -4.136 5.517 1.00 0.00 C ATOM 0 H VAL A 59 5.177 -5.511 4.419 1.00 0.00 H new ATOM 0 HA VAL A 59 6.258 -2.810 4.013 1.00 0.00 H new ATOM 0 HB VAL A 59 4.423 -2.259 5.798 1.00 0.00 H new ATOM 0 HG11 VAL A 59 2.726 -1.990 4.029 1.00 0.00 H new ATOM 0 HG12 VAL A 59 4.344 -1.495 3.478 1.00 0.00 H new ATOM 0 HG13 VAL A 59 3.671 -3.062 2.968 1.00 0.00 H new ATOM 0 HG21 VAL A 59 2.467 -3.750 5.733 1.00 0.00 H new ATOM 0 HG22 VAL A 59 3.394 -4.914 4.757 1.00 0.00 H new ATOM 0 HG23 VAL A 59 3.895 -4.554 6.426 1.00 0.00 H new ATOM 880 N LEU A 60 7.318 -2.538 6.281 1.00 0.00 N ATOM 881 CA LEU A 60 8.111 -2.470 7.504 1.00 0.00 C ATOM 882 C LEU A 60 7.389 -1.635 8.561 1.00 0.00 C ATOM 883 O LEU A 60 6.913 -0.535 8.276 1.00 0.00 O ATOM 884 CB LEU A 60 9.505 -1.887 7.222 1.00 0.00 C ATOM 885 CG LEU A 60 9.529 -0.516 6.532 1.00 0.00 C ATOM 886 CD1 LEU A 60 9.619 0.603 7.559 1.00 0.00 C ATOM 887 CD2 LEU A 60 10.693 -0.433 5.554 1.00 0.00 C ATOM 0 H LEU A 60 7.400 -1.717 5.681 1.00 0.00 H new ATOM 0 HA LEU A 60 8.237 -3.484 7.885 1.00 0.00 H new ATOM 0 HB2 LEU A 60 10.042 -1.806 8.167 1.00 0.00 H new ATOM 0 HB3 LEU A 60 10.055 -2.595 6.602 1.00 0.00 H new ATOM 0 HG LEU A 60 8.599 -0.397 5.977 1.00 0.00 H new ATOM 0 HD11 LEU A 60 9.635 1.566 7.048 1.00 0.00 H new ATOM 0 HD12 LEU A 60 8.755 0.558 8.222 1.00 0.00 H new ATOM 0 HD13 LEU A 60 10.532 0.488 8.144 1.00 0.00 H new ATOM 0 HD21 LEU A 60 10.695 0.545 5.073 1.00 0.00 H new ATOM 0 HD22 LEU A 60 11.631 -0.576 6.091 1.00 0.00 H new ATOM 0 HD23 LEU A 60 10.587 -1.209 4.796 1.00 0.00 H new ATOM 899 N ARG A 61 7.307 -2.170 9.781 1.00 0.00 N ATOM 900 CA ARG A 61 6.633 -1.476 10.881 1.00 0.00 C ATOM 901 C ARG A 61 7.398 -0.216 11.287 1.00 0.00 C ATOM 902 O ARG A 61 6.861 0.891 11.215 1.00 0.00 O ATOM 903 CB ARG A 61 6.478 -2.410 12.085 1.00 0.00 C ATOM 904 CG ARG A 61 5.489 -1.905 13.124 1.00 0.00 C ATOM 905 CD ARG A 61 4.775 -3.053 13.825 1.00 0.00 C ATOM 906 NE ARG A 61 3.823 -3.738 12.945 1.00 0.00 N ATOM 907 CZ ARG A 61 2.858 -4.555 13.378 1.00 0.00 C ATOM 908 NH1 ARG A 61 2.703 -4.790 14.679 1.00 0.00 N ATOM 909 NH2 ARG A 61 2.039 -5.139 12.507 1.00 0.00 N ATOM 0 H ARG A 61 7.697 -3.078 10.032 1.00 0.00 H new ATOM 0 HA ARG A 61 5.644 -1.177 10.535 1.00 0.00 H new ATOM 0 HB2 ARG A 61 6.155 -3.390 11.735 1.00 0.00 H new ATOM 0 HB3 ARG A 61 7.451 -2.545 12.557 1.00 0.00 H new ATOM 0 HG2 ARG A 61 6.014 -1.298 13.862 1.00 0.00 H new ATOM 0 HG3 ARG A 61 4.755 -1.258 12.644 1.00 0.00 H new ATOM 0 HD2 ARG A 61 5.512 -3.770 14.186 1.00 0.00 H new ATOM 0 HD3 ARG A 61 4.248 -2.670 14.699 1.00 0.00 H new ATOM 0 HE ARG A 61 3.902 -3.581 11.940 1.00 0.00 H new ATOM 0 HH11 ARG A 61 3.324 -4.345 15.355 1.00 0.00 H new ATOM 0 HH12 ARG A 61 1.964 -5.415 15.000 1.00 0.00 H new ATOM 0 HH21 ARG A 61 2.147 -4.963 11.508 1.00 0.00 H new ATOM 0 HH22 ARG A 61 1.303 -5.762 12.838 1.00 0.00 H new ATOM 923 N LEU A 62 8.653 -0.388 11.704 1.00 0.00 N ATOM 924 CA LEU A 62 9.491 0.738 12.109 1.00 0.00 C ATOM 925 C LEU A 62 10.569 1.007 11.059 1.00 0.00 C ATOM 926 O LEU A 62 10.590 2.070 10.437 1.00 0.00 O ATOM 927 CB LEU A 62 10.140 0.466 13.474 1.00 0.00 C ATOM 928 CG LEU A 62 9.317 0.892 14.700 1.00 0.00 C ATOM 929 CD1 LEU A 62 9.202 2.409 14.776 1.00 0.00 C ATOM 930 CD2 LEU A 62 7.935 0.250 14.676 1.00 0.00 C ATOM 0 H LEU A 62 9.110 -1.297 11.770 1.00 0.00 H new ATOM 0 HA LEU A 62 8.857 1.621 12.195 1.00 0.00 H new ATOM 0 HB2 LEU A 62 10.347 -0.601 13.551 1.00 0.00 H new ATOM 0 HB3 LEU A 62 11.101 0.980 13.508 1.00 0.00 H new ATOM 0 HG LEU A 62 9.839 0.545 15.592 1.00 0.00 H new ATOM 0 HD11 LEU A 62 8.615 2.686 15.652 1.00 0.00 H new ATOM 0 HD12 LEU A 62 10.198 2.846 14.853 1.00 0.00 H new ATOM 0 HD13 LEU A 62 8.711 2.782 13.877 1.00 0.00 H new ATOM 0 HD21 LEU A 62 7.371 0.567 15.554 1.00 0.00 H new ATOM 0 HD22 LEU A 62 7.406 0.559 13.774 1.00 0.00 H new ATOM 0 HD23 LEU A 62 8.038 -0.835 14.683 1.00 0.00 H new ATOM 942 N ILE A 63 11.459 0.030 10.865 1.00 0.00 N ATOM 943 CA ILE A 63 12.542 0.146 9.888 1.00 0.00 C ATOM 944 C ILE A 63 12.845 -1.209 9.243 1.00 0.00 C ATOM 945 O ILE A 63 12.275 -2.233 9.630 1.00 0.00 O ATOM 946 CB ILE A 63 13.834 0.699 10.534 1.00 0.00 C ATOM 947 CG1 ILE A 63 14.231 -0.139 11.754 1.00 0.00 C ATOM 948 CG2 ILE A 63 13.654 2.162 10.925 1.00 0.00 C ATOM 949 CD1 ILE A 63 15.246 -1.220 11.444 1.00 0.00 C ATOM 0 H ILE A 63 11.449 -0.853 11.375 1.00 0.00 H new ATOM 0 HA ILE A 63 12.204 0.845 9.123 1.00 0.00 H new ATOM 0 HB ILE A 63 14.637 0.635 9.800 1.00 0.00 H new ATOM 0 HG12 ILE A 63 14.638 0.521 12.520 1.00 0.00 H new ATOM 0 HG13 ILE A 63 13.337 -0.601 12.173 1.00 0.00 H new ATOM 0 HG21 ILE A 63 14.573 2.533 11.378 1.00 0.00 H new ATOM 0 HG22 ILE A 63 13.424 2.750 10.037 1.00 0.00 H new ATOM 0 HG23 ILE A 63 12.836 2.249 11.640 1.00 0.00 H new ATOM 0 HD11 ILE A 63 15.479 -1.772 12.354 1.00 0.00 H new ATOM 0 HD12 ILE A 63 14.835 -1.903 10.701 1.00 0.00 H new ATOM 0 HD13 ILE A 63 16.156 -0.764 11.053 1.00 0.00 H new ATOM 961 N LYS A 64 13.747 -1.210 8.257 1.00 0.00 N ATOM 962 CA LYS A 64 14.128 -2.439 7.564 1.00 0.00 C ATOM 963 C LYS A 64 15.527 -2.317 6.959 1.00 0.00 C ATOM 964 O LYS A 64 16.033 -1.210 6.761 1.00 0.00 O ATOM 965 CB LYS A 64 13.113 -2.771 6.467 1.00 0.00 C ATOM 966 CG LYS A 64 12.734 -4.244 6.411 1.00 0.00 C ATOM 967 CD LYS A 64 12.367 -4.675 4.999 1.00 0.00 C ATOM 968 CE LYS A 64 12.657 -6.151 4.772 1.00 0.00 C ATOM 969 NZ LYS A 64 14.095 -6.403 4.457 1.00 0.00 N ATOM 0 H LYS A 64 14.225 -0.373 7.923 1.00 0.00 H new ATOM 0 HA LYS A 64 14.138 -3.247 8.296 1.00 0.00 H new ATOM 0 HB2 LYS A 64 12.212 -2.179 6.626 1.00 0.00 H new ATOM 0 HB3 LYS A 64 13.523 -2.473 5.502 1.00 0.00 H new ATOM 0 HG2 LYS A 64 13.566 -4.848 6.772 1.00 0.00 H new ATOM 0 HG3 LYS A 64 11.893 -4.429 7.079 1.00 0.00 H new ATOM 0 HD2 LYS A 64 11.309 -4.480 4.821 1.00 0.00 H new ATOM 0 HD3 LYS A 64 12.927 -4.078 4.279 1.00 0.00 H new ATOM 0 HE2 LYS A 64 12.378 -6.715 5.662 1.00 0.00 H new ATOM 0 HE3 LYS A 64 12.038 -6.519 3.954 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 14.285 -7.425 4.494 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 14.310 -6.045 3.504 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 14.694 -5.914 5.153 1.00 0.00 H new ATOM 983 N GLY A 65 16.145 -3.462 6.662 1.00 0.00 N ATOM 984 CA GLY A 65 17.478 -3.465 6.082 1.00 0.00 C ATOM 985 C GLY A 65 17.827 -4.790 5.425 1.00 0.00 C ATOM 986 O GLY A 65 17.012 -5.718 5.410 1.00 0.00 O ATOM 0 H GLY A 65 15.744 -4.387 6.814 1.00 0.00 H new ATOM 0 HA2 GLY A 65 17.550 -2.667 5.343 1.00 0.00 H new ATOM 0 HA3 GLY A 65 18.209 -3.246 6.860 1.00 0.00 H new ATOM 990 N GLY A 66 19.041 -4.877 4.879 1.00 0.00 N ATOM 991 CA GLY A 66 19.485 -6.097 4.223 1.00 0.00 C ATOM 992 C GLY A 66 20.817 -5.933 3.513 1.00 0.00 C ATOM 993 O GLY A 66 21.579 -6.921 3.451 1.00 0.00 O ATOM 0 H GLY A 66 19.726 -4.121 4.880 1.00 0.00 H new ATOM 0 HA2 GLY A 66 19.569 -6.892 4.964 1.00 0.00 H new ATOM 0 HA3 GLY A 66 18.731 -6.411 3.502 1.00 0.00 H new TER 997 GLY A 66