USER MOD reduce.3.24.130724 H: found=0, std=0, add=349, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 349 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 4 THR OG1 : rot -140:sc= 1.06 USER MOD Set 1.2: A 47 LYS NZ :NH3+ -174:sc= 2.46 (180deg=1.1) USER MOD Set 2.1: A 6 CYS SG : rot -31:sc= -2.71! USER MOD Set 2.2: A 14 CYS SG : rot 113:sc= -1.97! USER MOD Set 2.3: A 16 CYS SG : rot -161:sc= -4.23! USER MOD Set 2.4: A 22 CYS SG : rot 138:sc= -3.82! USER MOD Set 2.5: A 28 CYS SG : rot -78:sc= -6.15! USER MOD Set 2.6: A 37 ASN : amide:sc= -2.86 K(o=-26,f=-27!) USER MOD Set 2.7: A 39 CYS SG : rot -118:sc= -4.31! USER MOD Single : A 1 VAL N :NH3+ 171:sc= -0.287 (180deg=-0.344) USER MOD Single : A 3 TYR OH : rot 180:sc= -0.347 USER MOD Single : A 7 THR OG1 : rot -171:sc= -3.12! USER MOD Single : A 9 SER OG : rot 180:sc= 0.927 USER MOD Single : A 11 GLN : amide:sc= -5.93! C(o=-5.9!,f=-3.6!) USER MOD Single : A 12 ASN : amide:sc= 0.129 K(o=0.13,f=-8!) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc= -2.74! K(o=-2.7!,f=-0.31) USER MOD Single : A 24 GLN : amide:sc= 0.17 K(o=0.17,f=-7.2!) USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot -42:sc= 0.753 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 GLN : amide:sc= -5.23! K(o=-5.2!,f=-1) USER MOD Single : A 41 THR OG1 : rot 45:sc= 0.0344 USER MOD Single : A 45 THR OG1 : rot 180:sc= -0.272 USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 51 HIS : no HD1:sc= 0 X(o=0,f=-0.00028) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -4.669 13.106 8.930 1.00 0.00 N ATOM 2 CA VAL A 1 -4.276 12.558 7.615 1.00 0.00 C ATOM 3 C VAL A 1 -5.487 12.476 6.692 1.00 0.00 C ATOM 4 O VAL A 1 -6.568 12.050 7.101 1.00 0.00 O ATOM 5 CB VAL A 1 -3.620 11.164 7.745 1.00 0.00 C ATOM 6 CG1 VAL A 1 -2.256 11.274 8.409 1.00 0.00 C ATOM 7 CG2 VAL A 1 -4.512 10.209 8.525 1.00 0.00 C ATOM 0 H1 VAL A 1 -3.875 13.015 9.595 1.00 0.00 H new ATOM 0 H2 VAL A 1 -4.921 14.110 8.827 1.00 0.00 H new ATOM 0 H3 VAL A 1 -5.488 12.579 9.295 1.00 0.00 H new ATOM 0 HA VAL A 1 -3.538 13.237 7.187 1.00 0.00 H new ATOM 0 HB VAL A 1 -3.488 10.762 6.741 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -1.810 10.283 8.491 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -1.609 11.914 7.808 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -2.369 11.705 9.404 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -4.025 9.237 8.601 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -4.685 10.607 9.525 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -5.466 10.098 8.009 1.00 0.00 H new ATOM 19 N VAL A 2 -5.309 12.894 5.451 1.00 0.00 N ATOM 20 CA VAL A 2 -6.401 12.904 4.489 1.00 0.00 C ATOM 21 C VAL A 2 -6.141 11.894 3.381 1.00 0.00 C ATOM 22 O VAL A 2 -5.238 12.072 2.564 1.00 0.00 O ATOM 23 CB VAL A 2 -6.596 14.304 3.866 1.00 0.00 C ATOM 24 CG1 VAL A 2 -7.793 14.316 2.925 1.00 0.00 C ATOM 25 CG2 VAL A 2 -6.756 15.359 4.948 1.00 0.00 C ATOM 0 H VAL A 2 -4.419 13.231 5.084 1.00 0.00 H new ATOM 0 HA VAL A 2 -7.310 12.635 5.027 1.00 0.00 H new ATOM 0 HB VAL A 2 -5.704 14.542 3.286 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -7.910 15.312 2.498 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -7.633 13.595 2.124 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.694 14.050 3.478 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -6.892 16.337 4.486 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -7.626 15.123 5.560 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -5.865 15.375 5.575 1.00 0.00 H new ATOM 35 N TYR A 3 -6.924 10.827 3.365 1.00 0.00 N ATOM 36 CA TYR A 3 -6.774 9.791 2.355 1.00 0.00 C ATOM 37 C TYR A 3 -8.008 9.718 1.464 1.00 0.00 C ATOM 38 O TYR A 3 -9.049 10.308 1.762 1.00 0.00 O ATOM 39 CB TYR A 3 -6.530 8.424 3.001 1.00 0.00 C ATOM 40 CG TYR A 3 -5.224 8.313 3.758 1.00 0.00 C ATOM 41 CD1 TYR A 3 -4.019 8.699 3.181 1.00 0.00 C ATOM 42 CD2 TYR A 3 -5.198 7.810 5.050 1.00 0.00 C ATOM 43 CE1 TYR A 3 -2.827 8.586 3.875 1.00 0.00 C ATOM 44 CE2 TYR A 3 -4.012 7.692 5.747 1.00 0.00 C ATOM 45 CZ TYR A 3 -2.831 8.081 5.158 1.00 0.00 C ATOM 46 OH TYR A 3 -1.652 7.953 5.855 1.00 0.00 O ATOM 0 H TYR A 3 -7.670 10.656 4.040 1.00 0.00 H new ATOM 0 HA TYR A 3 -5.909 10.053 1.745 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -7.351 8.207 3.684 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -6.551 7.660 2.224 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -4.013 9.093 2.176 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -6.122 7.505 5.519 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -1.899 8.892 3.414 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -4.011 7.296 6.752 1.00 0.00 H new ATOM 0 HH TYR A 3 -1.836 7.582 6.743 1.00 0.00 H new ATOM 56 N THR A 4 -7.876 8.979 0.378 1.00 0.00 N ATOM 57 CA THR A 4 -8.955 8.776 -0.564 1.00 0.00 C ATOM 58 C THR A 4 -9.138 7.282 -0.786 1.00 0.00 C ATOM 59 O THR A 4 -8.503 6.490 -0.102 1.00 0.00 O ATOM 60 CB THR A 4 -8.655 9.490 -1.894 1.00 0.00 C ATOM 61 OG1 THR A 4 -7.253 9.391 -2.197 1.00 0.00 O ATOM 62 CG2 THR A 4 -9.060 10.956 -1.826 1.00 0.00 C ATOM 0 H THR A 4 -7.011 8.501 0.125 1.00 0.00 H new ATOM 0 HA THR A 4 -9.875 9.200 -0.161 1.00 0.00 H new ATOM 0 HB THR A 4 -9.234 9.006 -2.680 1.00 0.00 H new ATOM 0 HG1 THR A 4 -6.938 10.241 -2.570 1.00 0.00 H new ATOM 0 HG21 THR A 4 -8.838 11.439 -2.778 1.00 0.00 H new ATOM 0 HG22 THR A 4 -10.128 11.029 -1.622 1.00 0.00 H new ATOM 0 HG23 THR A 4 -8.504 11.451 -1.030 1.00 0.00 H new ATOM 70 N ASP A 5 -9.980 6.892 -1.724 1.00 0.00 N ATOM 71 CA ASP A 5 -10.209 5.473 -1.985 1.00 0.00 C ATOM 72 C ASP A 5 -9.201 4.995 -3.017 1.00 0.00 C ATOM 73 O ASP A 5 -8.791 5.776 -3.869 1.00 0.00 O ATOM 74 CB ASP A 5 -11.630 5.242 -2.509 1.00 0.00 C ATOM 75 CG ASP A 5 -12.688 5.908 -1.652 1.00 0.00 C ATOM 76 OD1 ASP A 5 -12.849 7.145 -1.754 1.00 0.00 O ATOM 77 OD2 ASP A 5 -13.387 5.205 -0.896 1.00 0.00 O ATOM 0 H ASP A 5 -10.515 7.527 -2.316 1.00 0.00 H new ATOM 0 HA ASP A 5 -10.090 4.915 -1.056 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -11.703 5.622 -3.528 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -11.826 4.171 -2.553 1.00 0.00 H new ATOM 82 N CYS A 6 -8.801 3.725 -2.946 1.00 0.00 N ATOM 83 CA CYS A 6 -7.746 3.212 -3.822 1.00 0.00 C ATOM 84 C CYS A 6 -8.097 3.367 -5.287 1.00 0.00 C ATOM 85 O CYS A 6 -9.253 3.219 -5.686 1.00 0.00 O ATOM 86 CB CYS A 6 -7.470 1.737 -3.580 1.00 0.00 C ATOM 87 SG CYS A 6 -7.039 1.297 -1.885 1.00 0.00 S ATOM 0 H CYS A 6 -9.187 3.038 -2.298 1.00 0.00 H new ATOM 0 HA CYS A 6 -6.863 3.805 -3.582 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -8.352 1.167 -3.872 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -6.657 1.425 -4.236 1.00 0.00 H new ATOM 0 HG CYS A 6 -6.408 2.287 -1.327 1.00 0.00 H new ATOM 93 N THR A 7 -7.086 3.645 -6.087 1.00 0.00 N ATOM 94 CA THR A 7 -7.257 3.751 -7.510 1.00 0.00 C ATOM 95 C THR A 7 -6.509 2.650 -8.250 1.00 0.00 C ATOM 96 O THR A 7 -6.856 2.297 -9.378 1.00 0.00 O ATOM 97 CB THR A 7 -6.727 5.094 -7.985 1.00 0.00 C ATOM 98 OG1 THR A 7 -5.657 5.525 -7.130 1.00 0.00 O ATOM 99 CG2 THR A 7 -7.823 6.145 -8.036 1.00 0.00 C ATOM 0 H THR A 7 -6.131 3.802 -5.765 1.00 0.00 H new ATOM 0 HA THR A 7 -8.322 3.655 -7.723 1.00 0.00 H new ATOM 0 HB THR A 7 -6.350 4.968 -9.000 1.00 0.00 H new ATOM 0 HG1 THR A 7 -5.414 6.449 -7.350 1.00 0.00 H new ATOM 0 HG21 THR A 7 -7.404 7.091 -8.380 1.00 0.00 H new ATOM 0 HG22 THR A 7 -8.605 5.822 -8.724 1.00 0.00 H new ATOM 0 HG23 THR A 7 -8.247 6.277 -7.041 1.00 0.00 H new ATOM 107 N GLU A 8 -5.483 2.114 -7.608 1.00 0.00 N ATOM 108 CA GLU A 8 -4.564 1.204 -8.266 1.00 0.00 C ATOM 109 C GLU A 8 -4.246 0.010 -7.386 1.00 0.00 C ATOM 110 O GLU A 8 -4.301 0.097 -6.158 1.00 0.00 O ATOM 111 CB GLU A 8 -3.281 1.950 -8.605 1.00 0.00 C ATOM 112 CG GLU A 8 -3.416 2.892 -9.788 1.00 0.00 C ATOM 113 CD GLU A 8 -2.156 3.687 -10.037 1.00 0.00 C ATOM 114 OE1 GLU A 8 -1.901 4.650 -9.286 1.00 0.00 O ATOM 115 OE2 GLU A 8 -1.415 3.349 -10.983 1.00 0.00 O ATOM 0 H GLU A 8 -5.267 2.296 -6.628 1.00 0.00 H new ATOM 0 HA GLU A 8 -5.035 0.833 -9.177 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -2.962 2.520 -7.733 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -2.495 1.225 -8.817 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -3.662 2.317 -10.681 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -4.245 3.577 -9.611 1.00 0.00 H new ATOM 122 N SER A 9 -3.896 -1.093 -8.022 1.00 0.00 N ATOM 123 CA SER A 9 -3.558 -2.310 -7.317 1.00 0.00 C ATOM 124 C SER A 9 -2.066 -2.302 -6.992 1.00 0.00 C ATOM 125 O SER A 9 -1.225 -2.218 -7.889 1.00 0.00 O ATOM 126 CB SER A 9 -3.917 -3.525 -8.175 1.00 0.00 C ATOM 127 OG SER A 9 -5.287 -3.490 -8.543 1.00 0.00 O ATOM 0 H SER A 9 -3.839 -1.168 -9.038 1.00 0.00 H new ATOM 0 HA SER A 9 -4.124 -2.368 -6.387 1.00 0.00 H new ATOM 0 HB2 SER A 9 -3.295 -3.541 -9.070 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.706 -4.441 -7.624 1.00 0.00 H new ATOM 0 HG SER A 9 -5.498 -4.274 -9.092 1.00 0.00 H new ATOM 133 N GLY A 10 -1.744 -2.382 -5.713 1.00 0.00 N ATOM 134 CA GLY A 10 -0.374 -2.219 -5.276 1.00 0.00 C ATOM 135 C GLY A 10 -0.220 -1.023 -4.366 1.00 0.00 C ATOM 136 O GLY A 10 0.799 -0.865 -3.702 1.00 0.00 O ATOM 0 H GLY A 10 -2.412 -2.558 -4.963 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.048 -3.119 -4.754 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.274 -2.102 -6.144 1.00 0.00 H new ATOM 140 N GLN A 11 -1.259 -0.205 -4.310 1.00 0.00 N ATOM 141 CA GLN A 11 -1.274 0.976 -3.449 1.00 0.00 C ATOM 142 C GLN A 11 -1.793 0.582 -2.075 1.00 0.00 C ATOM 143 O GLN A 11 -2.367 -0.489 -1.924 1.00 0.00 O ATOM 144 CB GLN A 11 -2.174 2.064 -4.042 1.00 0.00 C ATOM 145 CG GLN A 11 -1.405 3.244 -4.604 1.00 0.00 C ATOM 146 CD GLN A 11 -1.521 3.394 -6.101 1.00 0.00 C ATOM 147 OE1 GLN A 11 -0.715 2.850 -6.855 1.00 0.00 O ATOM 148 NE2 GLN A 11 -2.530 4.133 -6.545 1.00 0.00 N ATOM 0 H GLN A 11 -2.112 -0.336 -4.854 1.00 0.00 H new ATOM 0 HA GLN A 11 -0.261 1.369 -3.369 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -2.785 1.628 -4.833 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -2.857 2.420 -3.271 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -1.763 4.157 -4.129 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -0.353 3.138 -4.340 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -3.175 4.566 -5.884 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -2.661 4.268 -7.548 1.00 0.00 H new ATOM 157 N ASN A 12 -1.588 1.424 -1.070 1.00 0.00 N ATOM 158 CA ASN A 12 -2.065 1.093 0.270 1.00 0.00 C ATOM 159 C ASN A 12 -2.762 2.247 0.974 1.00 0.00 C ATOM 160 O ASN A 12 -3.902 2.089 1.378 1.00 0.00 O ATOM 161 CB ASN A 12 -0.947 0.551 1.160 1.00 0.00 C ATOM 162 CG ASN A 12 0.373 1.303 1.064 1.00 0.00 C ATOM 163 OD1 ASN A 12 0.423 2.485 0.723 1.00 0.00 O ATOM 164 ND2 ASN A 12 1.457 0.616 1.391 1.00 0.00 N ATOM 0 H ASN A 12 -1.107 2.320 -1.150 1.00 0.00 H new ATOM 0 HA ASN A 12 -2.808 0.311 0.112 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -1.285 0.572 2.196 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -0.772 -0.494 0.903 1.00 0.00 H new ATOM 0 HD21 ASN A 12 2.372 1.065 1.365 1.00 0.00 H new ATOM 0 HD22 ASN A 12 1.376 -0.362 1.669 1.00 0.00 H new ATOM 171 N LEU A 13 -2.058 3.367 1.137 1.00 0.00 N ATOM 172 CA LEU A 13 -2.546 4.565 1.863 1.00 0.00 C ATOM 173 C LEU A 13 -3.843 5.145 1.281 1.00 0.00 C ATOM 174 O LEU A 13 -3.883 6.281 0.807 1.00 0.00 O ATOM 175 CB LEU A 13 -1.458 5.646 1.860 1.00 0.00 C ATOM 176 CG LEU A 13 -0.183 5.301 2.639 1.00 0.00 C ATOM 177 CD1 LEU A 13 0.904 6.327 2.353 1.00 0.00 C ATOM 178 CD2 LEU A 13 -0.469 5.245 4.132 1.00 0.00 C ATOM 0 H LEU A 13 -1.115 3.481 0.766 1.00 0.00 H new ATOM 0 HA LEU A 13 -2.772 4.244 2.880 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -1.185 5.859 0.827 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.879 6.562 2.274 1.00 0.00 H new ATOM 0 HG LEU A 13 0.164 4.320 2.314 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.803 6.070 2.913 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.129 6.331 1.286 1.00 0.00 H new ATOM 0 HD13 LEU A 13 0.559 7.316 2.655 1.00 0.00 H new ATOM 0 HD21 LEU A 13 0.447 4.999 4.669 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -0.838 6.214 4.468 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -1.222 4.482 4.330 1.00 0.00 H new ATOM 190 N CYS A 14 -4.882 4.342 1.313 1.00 0.00 N ATOM 191 CA CYS A 14 -6.198 4.713 0.829 1.00 0.00 C ATOM 192 C CYS A 14 -7.274 3.888 1.537 1.00 0.00 C ATOM 193 O CYS A 14 -6.963 2.892 2.197 1.00 0.00 O ATOM 194 CB CYS A 14 -6.258 4.510 -0.685 1.00 0.00 C ATOM 195 SG CYS A 14 -5.117 3.254 -1.312 1.00 0.00 S ATOM 0 H CYS A 14 -4.838 3.393 1.683 1.00 0.00 H new ATOM 0 HA CYS A 14 -6.384 5.764 1.049 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -7.275 4.232 -0.963 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -6.042 5.459 -1.176 1.00 0.00 H new ATOM 0 HG CYS A 14 -5.794 2.246 -1.777 1.00 0.00 H new ATOM 201 N LEU A 15 -8.531 4.302 1.410 1.00 0.00 N ATOM 202 CA LEU A 15 -9.643 3.526 1.945 1.00 0.00 C ATOM 203 C LEU A 15 -9.964 2.412 0.961 1.00 0.00 C ATOM 204 O LEU A 15 -10.692 2.608 -0.012 1.00 0.00 O ATOM 205 CB LEU A 15 -10.893 4.388 2.187 1.00 0.00 C ATOM 206 CG LEU A 15 -10.648 5.892 2.368 1.00 0.00 C ATOM 207 CD1 LEU A 15 -11.970 6.638 2.403 1.00 0.00 C ATOM 208 CD2 LEU A 15 -9.865 6.164 3.643 1.00 0.00 C ATOM 0 H LEU A 15 -8.804 5.167 0.943 1.00 0.00 H new ATOM 0 HA LEU A 15 -9.348 3.119 2.912 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -11.574 4.249 1.347 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -11.402 4.013 3.075 1.00 0.00 H new ATOM 0 HG LEU A 15 -10.060 6.245 1.521 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -11.783 7.704 2.532 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -12.505 6.474 1.468 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -12.572 6.272 3.235 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -9.704 7.237 3.749 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -10.427 5.795 4.501 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -8.902 5.656 3.594 1.00 0.00 H new ATOM 220 N CYS A 16 -9.377 1.262 1.212 1.00 0.00 N ATOM 221 CA CYS A 16 -9.441 0.136 0.305 1.00 0.00 C ATOM 222 C CYS A 16 -10.816 -0.522 0.333 1.00 0.00 C ATOM 223 O CYS A 16 -11.615 -0.365 -0.587 1.00 0.00 O ATOM 224 CB CYS A 16 -8.362 -0.860 0.703 1.00 0.00 C ATOM 225 SG CYS A 16 -8.159 -2.265 -0.412 1.00 0.00 S ATOM 0 H CYS A 16 -8.837 1.080 2.058 1.00 0.00 H new ATOM 0 HA CYS A 16 -9.274 0.483 -0.715 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -7.411 -0.332 0.772 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -8.590 -1.238 1.700 1.00 0.00 H new ATOM 0 HG CYS A 16 -7.537 -3.224 0.207 1.00 0.00 H new ATOM 231 N GLU A 17 -11.083 -1.254 1.397 1.00 0.00 N ATOM 232 CA GLU A 17 -12.372 -1.902 1.575 1.00 0.00 C ATOM 233 C GLU A 17 -13.265 -0.963 2.353 1.00 0.00 C ATOM 234 O GLU A 17 -12.741 -0.194 3.132 1.00 0.00 O ATOM 235 CB GLU A 17 -12.206 -3.189 2.373 1.00 0.00 C ATOM 236 CG GLU A 17 -13.310 -4.209 2.151 1.00 0.00 C ATOM 237 CD GLU A 17 -13.179 -5.400 3.075 1.00 0.00 C ATOM 238 OE1 GLU A 17 -12.360 -6.301 2.788 1.00 0.00 O ATOM 239 OE2 GLU A 17 -13.888 -5.438 4.103 1.00 0.00 O ATOM 0 H GLU A 17 -10.422 -1.417 2.156 1.00 0.00 H new ATOM 0 HA GLU A 17 -12.802 -2.138 0.602 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -11.250 -3.643 2.113 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -12.163 -2.942 3.434 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -14.279 -3.734 2.308 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -13.286 -4.549 1.116 1.00 0.00 H new ATOM 246 N GLY A 18 -14.580 -1.032 2.125 1.00 0.00 N ATOM 247 CA GLY A 18 -15.565 -0.252 2.892 1.00 0.00 C ATOM 248 C GLY A 18 -15.029 1.052 3.468 1.00 0.00 C ATOM 249 O GLY A 18 -15.076 2.097 2.819 1.00 0.00 O ATOM 0 H GLY A 18 -14.994 -1.627 1.407 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -16.414 -0.027 2.246 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -15.940 -0.868 3.709 1.00 0.00 H new ATOM 253 N SER A 19 -14.530 0.977 4.700 1.00 0.00 N ATOM 254 CA SER A 19 -13.852 2.098 5.332 1.00 0.00 C ATOM 255 C SER A 19 -12.525 1.653 5.960 1.00 0.00 C ATOM 256 O SER A 19 -12.095 2.175 6.989 1.00 0.00 O ATOM 257 CB SER A 19 -14.762 2.722 6.389 1.00 0.00 C ATOM 258 OG SER A 19 -15.640 1.755 6.952 1.00 0.00 O ATOM 0 H SER A 19 -14.585 0.141 5.282 1.00 0.00 H new ATOM 0 HA SER A 19 -13.627 2.844 4.570 1.00 0.00 H new ATOM 0 HB2 SER A 19 -14.155 3.168 7.177 1.00 0.00 H new ATOM 0 HB3 SER A 19 -15.344 3.527 5.941 1.00 0.00 H new ATOM 0 HG SER A 19 -16.209 2.183 7.626 1.00 0.00 H new ATOM 264 N ASN A 20 -11.887 0.673 5.334 1.00 0.00 N ATOM 265 CA ASN A 20 -10.587 0.180 5.775 1.00 0.00 C ATOM 266 C ASN A 20 -9.493 1.084 5.248 1.00 0.00 C ATOM 267 O ASN A 20 -9.254 1.142 4.042 1.00 0.00 O ATOM 268 CB ASN A 20 -10.325 -1.253 5.281 1.00 0.00 C ATOM 269 CG ASN A 20 -11.213 -2.299 5.928 1.00 0.00 C ATOM 270 OD1 ASN A 20 -10.791 -3.433 6.147 1.00 0.00 O ATOM 271 ND2 ASN A 20 -12.447 -1.938 6.225 1.00 0.00 N ATOM 0 H ASN A 20 -12.254 0.198 4.509 1.00 0.00 H new ATOM 0 HA ASN A 20 -10.589 0.176 6.865 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -10.469 -1.286 4.201 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -9.282 -1.508 5.472 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -13.086 -2.609 6.651 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -12.762 -0.988 6.029 1.00 0.00 H new ATOM 278 N VAL A 21 -8.829 1.779 6.148 1.00 0.00 N ATOM 279 CA VAL A 21 -7.752 2.673 5.769 1.00 0.00 C ATOM 280 C VAL A 21 -6.444 1.901 5.734 1.00 0.00 C ATOM 281 O VAL A 21 -5.761 1.770 6.753 1.00 0.00 O ATOM 282 CB VAL A 21 -7.617 3.848 6.760 1.00 0.00 C ATOM 283 CG1 VAL A 21 -6.608 4.870 6.255 1.00 0.00 C ATOM 284 CG2 VAL A 21 -8.970 4.498 7.016 1.00 0.00 C ATOM 0 H VAL A 21 -9.016 1.743 7.150 1.00 0.00 H new ATOM 0 HA VAL A 21 -7.982 3.079 4.784 1.00 0.00 H new ATOM 0 HB VAL A 21 -7.249 3.452 7.707 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -6.530 5.689 6.970 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -5.634 4.394 6.141 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -6.936 5.260 5.292 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -8.850 5.324 7.717 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -9.376 4.875 6.077 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -9.654 3.761 7.437 1.00 0.00 H new ATOM 294 N CYS A 22 -6.113 1.364 4.569 1.00 0.00 N ATOM 295 CA CYS A 22 -4.895 0.591 4.418 1.00 0.00 C ATOM 296 C CYS A 22 -3.676 1.495 4.530 1.00 0.00 C ATOM 297 O CYS A 22 -3.711 2.660 4.132 1.00 0.00 O ATOM 298 CB CYS A 22 -4.879 -0.163 3.084 1.00 0.00 C ATOM 299 SG CYS A 22 -4.716 -1.949 3.262 1.00 0.00 S ATOM 0 H CYS A 22 -6.670 1.450 3.719 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.862 -0.145 5.221 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -5.799 0.057 2.542 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -4.054 0.209 2.476 1.00 0.00 H new ATOM 0 HG CYS A 22 -5.516 -2.543 2.427 1.00 0.00 H new ATOM 305 N GLY A 23 -2.606 0.947 5.082 1.00 0.00 N ATOM 306 CA GLY A 23 -1.393 1.704 5.265 1.00 0.00 C ATOM 307 C GLY A 23 -0.187 0.893 4.874 1.00 0.00 C ATOM 308 O GLY A 23 -0.300 -0.033 4.073 1.00 0.00 O ATOM 0 H GLY A 23 -2.559 -0.018 5.409 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -1.434 2.614 4.666 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -1.306 2.012 6.307 1.00 0.00 H new ATOM 312 N GLN A 24 0.956 1.178 5.466 1.00 0.00 N ATOM 313 CA GLN A 24 2.165 0.474 5.090 1.00 0.00 C ATOM 314 C GLN A 24 2.279 -0.802 5.906 1.00 0.00 C ATOM 315 O GLN A 24 2.013 -0.815 7.110 1.00 0.00 O ATOM 316 CB GLN A 24 3.403 1.355 5.264 1.00 0.00 C ATOM 317 CG GLN A 24 4.667 0.717 4.702 1.00 0.00 C ATOM 318 CD GLN A 24 4.511 0.309 3.248 1.00 0.00 C ATOM 319 OE1 GLN A 24 4.049 -0.794 2.944 1.00 0.00 O ATOM 320 NE2 GLN A 24 4.897 1.188 2.341 1.00 0.00 N ATOM 0 H GLN A 24 1.073 1.880 6.197 1.00 0.00 H new ATOM 0 HA GLN A 24 2.107 0.216 4.032 1.00 0.00 H new ATOM 0 HB2 GLN A 24 3.234 2.312 4.770 1.00 0.00 H new ATOM 0 HB3 GLN A 24 3.548 1.564 6.324 1.00 0.00 H new ATOM 0 HG2 GLN A 24 5.496 1.419 4.793 1.00 0.00 H new ATOM 0 HG3 GLN A 24 4.924 -0.159 5.297 1.00 0.00 H new ATOM 0 HE21 GLN A 24 5.274 2.090 2.633 1.00 0.00 H new ATOM 0 HE22 GLN A 24 4.818 0.965 1.349 1.00 0.00 H new ATOM 329 N GLY A 25 2.657 -1.870 5.232 1.00 0.00 N ATOM 330 CA GLY A 25 2.546 -3.192 5.802 1.00 0.00 C ATOM 331 C GLY A 25 1.387 -3.926 5.174 1.00 0.00 C ATOM 332 O GLY A 25 1.207 -5.129 5.361 1.00 0.00 O ATOM 0 H GLY A 25 3.044 -1.845 4.288 1.00 0.00 H new ATOM 0 HA2 GLY A 25 3.470 -3.747 5.639 1.00 0.00 H new ATOM 0 HA3 GLY A 25 2.402 -3.122 6.880 1.00 0.00 H new ATOM 336 N ASN A 26 0.601 -3.179 4.414 1.00 0.00 N ATOM 337 CA ASN A 26 -0.498 -3.736 3.650 1.00 0.00 C ATOM 338 C ASN A 26 -0.380 -3.317 2.193 1.00 0.00 C ATOM 339 O ASN A 26 0.297 -2.336 1.872 1.00 0.00 O ATOM 340 CB ASN A 26 -1.841 -3.272 4.219 1.00 0.00 C ATOM 341 CG ASN A 26 -2.169 -3.898 5.561 1.00 0.00 C ATOM 342 OD1 ASN A 26 -2.802 -4.953 5.632 1.00 0.00 O ATOM 343 ND2 ASN A 26 -1.751 -3.253 6.639 1.00 0.00 N ATOM 0 H ASN A 26 0.709 -2.170 4.311 1.00 0.00 H new ATOM 0 HA ASN A 26 -0.451 -4.823 3.717 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -1.828 -2.187 4.325 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -2.632 -3.514 3.509 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -1.951 -3.627 7.567 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -1.229 -2.382 6.542 1.00 0.00 H new ATOM 350 N LYS A 27 -1.020 -4.070 1.316 1.00 0.00 N ATOM 351 CA LYS A 27 -1.027 -3.768 -0.102 1.00 0.00 C ATOM 352 C LYS A 27 -2.420 -4.024 -0.669 1.00 0.00 C ATOM 353 O LYS A 27 -2.947 -5.127 -0.567 1.00 0.00 O ATOM 354 CB LYS A 27 0.027 -4.619 -0.819 1.00 0.00 C ATOM 355 CG LYS A 27 0.103 -4.375 -2.317 1.00 0.00 C ATOM 356 CD LYS A 27 1.541 -4.420 -2.814 1.00 0.00 C ATOM 357 CE LYS A 27 2.171 -5.798 -2.657 1.00 0.00 C ATOM 358 NZ LYS A 27 1.704 -6.745 -3.701 1.00 0.00 N ATOM 0 H LYS A 27 -1.548 -4.906 1.567 1.00 0.00 H new ATOM 0 HA LYS A 27 -0.778 -2.718 -0.258 1.00 0.00 H new ATOM 0 HB2 LYS A 27 1.003 -4.417 -0.378 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -0.190 -5.673 -0.643 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -0.488 -5.127 -2.840 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -0.335 -3.405 -2.552 1.00 0.00 H new ATOM 0 HD2 LYS A 27 1.568 -4.130 -3.864 1.00 0.00 H new ATOM 0 HD3 LYS A 27 2.134 -3.688 -2.266 1.00 0.00 H new ATOM 0 HE2 LYS A 27 3.256 -5.709 -2.708 1.00 0.00 H new ATOM 0 HE3 LYS A 27 1.930 -6.197 -1.672 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 2.157 -7.670 -3.558 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 0.671 -6.851 -3.637 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 1.957 -6.378 -4.641 1.00 0.00 H new ATOM 372 N CYS A 28 -3.025 -3.000 -1.238 1.00 0.00 N ATOM 373 CA CYS A 28 -4.372 -3.113 -1.764 1.00 0.00 C ATOM 374 C CYS A 28 -4.357 -3.549 -3.213 1.00 0.00 C ATOM 375 O CYS A 28 -3.487 -3.151 -3.977 1.00 0.00 O ATOM 376 CB CYS A 28 -5.091 -1.777 -1.649 1.00 0.00 C ATOM 377 SG CYS A 28 -5.276 -1.194 0.043 1.00 0.00 S ATOM 0 H CYS A 28 -2.604 -2.077 -1.348 1.00 0.00 H new ATOM 0 HA CYS A 28 -4.898 -3.867 -1.178 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -4.543 -1.030 -2.223 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -6.078 -1.866 -2.102 1.00 0.00 H new ATOM 0 HG CYS A 28 -6.250 -1.834 0.619 1.00 0.00 H new ATOM 383 N ILE A 29 -5.322 -4.365 -3.585 1.00 0.00 N ATOM 384 CA ILE A 29 -5.462 -4.803 -4.957 1.00 0.00 C ATOM 385 C ILE A 29 -6.912 -4.730 -5.400 1.00 0.00 C ATOM 386 O ILE A 29 -7.821 -5.175 -4.694 1.00 0.00 O ATOM 387 CB ILE A 29 -4.935 -6.236 -5.160 1.00 0.00 C ATOM 388 CG1 ILE A 29 -5.371 -7.123 -3.996 1.00 0.00 C ATOM 389 CG2 ILE A 29 -3.420 -6.233 -5.299 1.00 0.00 C ATOM 390 CD1 ILE A 29 -4.983 -8.579 -4.153 1.00 0.00 C ATOM 0 H ILE A 29 -6.026 -4.740 -2.950 1.00 0.00 H new ATOM 0 HA ILE A 29 -4.861 -4.129 -5.567 1.00 0.00 H new ATOM 0 HB ILE A 29 -5.357 -6.639 -6.081 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -4.933 -6.738 -3.075 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -6.453 -7.056 -3.887 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -3.066 -7.254 -5.442 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -3.135 -5.626 -6.159 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -2.973 -5.816 -4.397 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -5.328 -9.143 -3.286 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -5.443 -8.983 -5.055 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -3.899 -8.660 -4.231 1.00 0.00 H new ATOM 402 N LEU A 30 -7.118 -4.129 -6.553 1.00 0.00 N ATOM 403 CA LEU A 30 -8.429 -4.045 -7.159 1.00 0.00 C ATOM 404 C LEU A 30 -8.635 -5.235 -8.082 1.00 0.00 C ATOM 405 O LEU A 30 -7.893 -5.415 -9.047 1.00 0.00 O ATOM 406 CB LEU A 30 -8.590 -2.733 -7.942 1.00 0.00 C ATOM 407 CG LEU A 30 -8.642 -1.456 -7.092 1.00 0.00 C ATOM 408 CD1 LEU A 30 -7.277 -1.102 -6.532 1.00 0.00 C ATOM 409 CD2 LEU A 30 -9.202 -0.301 -7.906 1.00 0.00 C ATOM 0 H LEU A 30 -6.379 -3.684 -7.097 1.00 0.00 H new ATOM 0 HA LEU A 30 -9.181 -4.060 -6.370 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -7.762 -2.646 -8.645 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -9.504 -2.793 -8.532 1.00 0.00 H new ATOM 0 HG LEU A 30 -9.305 -1.645 -6.247 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -7.353 -0.193 -5.936 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -6.918 -1.918 -5.905 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -6.578 -0.941 -7.352 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -9.233 0.597 -7.290 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -8.565 -0.125 -8.773 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -10.210 -0.546 -8.240 1.00 0.00 H new ATOM 421 N GLY A 31 -9.622 -6.060 -7.773 1.00 0.00 N ATOM 422 CA GLY A 31 -9.856 -7.247 -8.562 1.00 0.00 C ATOM 423 C GLY A 31 -11.254 -7.303 -9.134 1.00 0.00 C ATOM 424 O GLY A 31 -11.646 -6.451 -9.931 1.00 0.00 O ATOM 0 H GLY A 31 -10.264 -5.928 -6.991 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -9.133 -7.285 -9.377 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -9.686 -8.128 -7.944 1.00 0.00 H new ATOM 428 N ARG A 32 -12.012 -8.297 -8.702 1.00 0.00 N ATOM 429 CA ARG A 32 -13.340 -8.549 -9.247 1.00 0.00 C ATOM 430 C ARG A 32 -14.314 -8.980 -8.157 1.00 0.00 C ATOM 431 O ARG A 32 -13.899 -9.412 -7.077 1.00 0.00 O ATOM 432 CB ARG A 32 -13.274 -9.623 -10.338 1.00 0.00 C ATOM 433 CG ARG A 32 -12.131 -10.610 -10.157 1.00 0.00 C ATOM 434 CD ARG A 32 -12.495 -11.991 -10.670 1.00 0.00 C ATOM 435 NE ARG A 32 -13.363 -12.697 -9.729 1.00 0.00 N ATOM 436 CZ ARG A 32 -14.540 -13.232 -10.048 1.00 0.00 C ATOM 437 NH1 ARG A 32 -15.005 -13.134 -11.286 1.00 0.00 N ATOM 438 NH2 ARG A 32 -15.250 -13.859 -9.124 1.00 0.00 N ATOM 0 H ARG A 32 -11.729 -8.948 -7.970 1.00 0.00 H new ATOM 0 HA ARG A 32 -13.702 -7.617 -9.681 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -14.216 -10.171 -10.353 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -13.172 -9.137 -11.308 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -11.249 -10.246 -10.685 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -11.867 -10.672 -9.101 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -12.996 -11.902 -11.634 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -11.587 -12.571 -10.835 1.00 0.00 H new ATOM 0 HE ARG A 32 -13.046 -12.786 -8.764 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -14.461 -12.647 -11.998 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -15.907 -13.545 -11.526 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -14.895 -13.932 -8.170 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -16.152 -14.270 -9.365 1.00 0.00 H new ATOM 452 N GLY A 33 -15.604 -8.849 -8.445 1.00 0.00 N ATOM 453 CA GLY A 33 -16.631 -9.246 -7.502 1.00 0.00 C ATOM 454 C GLY A 33 -16.705 -8.310 -6.317 1.00 0.00 C ATOM 455 O GLY A 33 -16.859 -7.098 -6.480 1.00 0.00 O ATOM 0 H GLY A 33 -15.958 -8.471 -9.324 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -17.597 -9.269 -8.007 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -16.430 -10.259 -7.152 1.00 0.00 H new ATOM 459 N ASP A 34 -16.584 -8.866 -5.124 1.00 0.00 N ATOM 460 CA ASP A 34 -16.561 -8.061 -3.913 1.00 0.00 C ATOM 461 C ASP A 34 -15.121 -7.744 -3.551 1.00 0.00 C ATOM 462 O ASP A 34 -14.845 -6.901 -2.696 1.00 0.00 O ATOM 463 CB ASP A 34 -17.259 -8.782 -2.755 1.00 0.00 C ATOM 464 CG ASP A 34 -18.747 -8.949 -2.987 1.00 0.00 C ATOM 465 OD1 ASP A 34 -19.501 -7.970 -2.797 1.00 0.00 O ATOM 466 OD2 ASP A 34 -19.173 -10.060 -3.363 1.00 0.00 O ATOM 0 H ASP A 34 -16.500 -9.870 -4.967 1.00 0.00 H new ATOM 0 HA ASP A 34 -17.104 -7.134 -4.097 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -16.804 -9.763 -2.615 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -17.099 -8.222 -1.834 1.00 0.00 H new ATOM 471 N SER A 35 -14.201 -8.408 -4.243 1.00 0.00 N ATOM 472 CA SER A 35 -12.779 -8.185 -4.054 1.00 0.00 C ATOM 473 C SER A 35 -12.297 -7.096 -5.015 1.00 0.00 C ATOM 474 O SER A 35 -11.147 -7.097 -5.456 1.00 0.00 O ATOM 475 CB SER A 35 -12.008 -9.494 -4.281 1.00 0.00 C ATOM 476 OG SER A 35 -10.615 -9.327 -4.066 1.00 0.00 O ATOM 0 H SER A 35 -14.423 -9.112 -4.947 1.00 0.00 H new ATOM 0 HA SER A 35 -12.596 -7.853 -3.032 1.00 0.00 H new ATOM 0 HB2 SER A 35 -12.390 -10.263 -3.609 1.00 0.00 H new ATOM 0 HB3 SER A 35 -12.180 -9.846 -5.298 1.00 0.00 H new ATOM 0 HG SER A 35 -10.321 -8.482 -4.465 1.00 0.00 H new ATOM 482 N LYS A 36 -13.195 -6.166 -5.330 1.00 0.00 N ATOM 483 CA LYS A 36 -12.889 -5.056 -6.226 1.00 0.00 C ATOM 484 C LYS A 36 -11.830 -4.142 -5.618 1.00 0.00 C ATOM 485 O LYS A 36 -11.169 -3.393 -6.323 1.00 0.00 O ATOM 486 CB LYS A 36 -14.171 -4.274 -6.578 1.00 0.00 C ATOM 487 CG LYS A 36 -15.082 -3.932 -5.394 1.00 0.00 C ATOM 488 CD LYS A 36 -14.587 -2.740 -4.589 1.00 0.00 C ATOM 489 CE LYS A 36 -15.484 -2.477 -3.387 1.00 0.00 C ATOM 490 NZ LYS A 36 -15.169 -1.191 -2.708 1.00 0.00 N ATOM 0 H LYS A 36 -14.150 -6.161 -4.973 1.00 0.00 H new ATOM 0 HA LYS A 36 -12.480 -5.463 -7.151 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -13.885 -3.346 -7.074 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -14.745 -4.857 -7.299 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -16.086 -3.722 -5.764 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -15.158 -4.800 -4.739 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -13.567 -2.924 -4.252 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -14.558 -1.855 -5.225 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -16.525 -2.467 -3.710 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -15.379 -3.295 -2.674 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -15.808 -1.061 -1.898 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -14.184 -1.207 -2.374 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -15.294 -0.405 -3.377 1.00 0.00 H new ATOM 504 N ASN A 37 -11.695 -4.212 -4.307 1.00 0.00 N ATOM 505 CA ASN A 37 -10.678 -3.469 -3.582 1.00 0.00 C ATOM 506 C ASN A 37 -10.356 -4.222 -2.296 1.00 0.00 C ATOM 507 O ASN A 37 -11.078 -4.106 -1.307 1.00 0.00 O ATOM 508 CB ASN A 37 -11.172 -2.051 -3.275 1.00 0.00 C ATOM 509 CG ASN A 37 -10.097 -0.990 -3.455 1.00 0.00 C ATOM 510 OD1 ASN A 37 -10.392 0.143 -3.831 1.00 0.00 O ATOM 511 ND2 ASN A 37 -8.848 -1.337 -3.190 1.00 0.00 N ATOM 0 H ASN A 37 -12.290 -4.788 -3.711 1.00 0.00 H new ATOM 0 HA ASN A 37 -9.776 -3.380 -4.188 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -12.015 -1.818 -3.925 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -11.540 -2.016 -2.250 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -8.096 -0.656 -3.296 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -8.637 -2.286 -2.880 1.00 0.00 H new ATOM 518 N GLN A 38 -9.302 -5.024 -2.315 1.00 0.00 N ATOM 519 CA GLN A 38 -9.002 -5.896 -1.182 1.00 0.00 C ATOM 520 C GLN A 38 -7.630 -5.576 -0.585 1.00 0.00 C ATOM 521 O GLN A 38 -6.721 -5.151 -1.297 1.00 0.00 O ATOM 522 CB GLN A 38 -9.062 -7.361 -1.632 1.00 0.00 C ATOM 523 CG GLN A 38 -9.205 -8.363 -0.494 1.00 0.00 C ATOM 524 CD GLN A 38 -10.595 -8.381 0.131 1.00 0.00 C ATOM 525 OE1 GLN A 38 -11.049 -9.416 0.620 1.00 0.00 O ATOM 526 NE2 GLN A 38 -11.288 -7.248 0.122 1.00 0.00 N ATOM 0 H GLN A 38 -8.645 -5.092 -3.092 1.00 0.00 H new ATOM 0 HA GLN A 38 -9.748 -5.725 -0.406 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -9.902 -7.484 -2.316 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -8.157 -7.593 -2.193 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -8.970 -9.360 -0.867 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -8.471 -8.131 0.278 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -10.885 -6.407 -0.291 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -12.223 -7.219 0.528 1.00 0.00 H new ATOM 535 N CYS A 39 -7.496 -5.771 0.724 1.00 0.00 N ATOM 536 CA CYS A 39 -6.252 -5.502 1.425 1.00 0.00 C ATOM 537 C CYS A 39 -5.482 -6.792 1.689 1.00 0.00 C ATOM 538 O CYS A 39 -5.947 -7.662 2.426 1.00 0.00 O ATOM 539 CB CYS A 39 -6.535 -4.808 2.756 1.00 0.00 C ATOM 540 SG CYS A 39 -7.174 -3.121 2.614 1.00 0.00 S ATOM 0 H CYS A 39 -8.245 -6.118 1.323 1.00 0.00 H new ATOM 0 HA CYS A 39 -5.647 -4.853 0.792 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -7.253 -5.407 3.316 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -5.615 -4.785 3.340 1.00 0.00 H new ATOM 0 HG CYS A 39 -6.339 -2.293 3.168 1.00 0.00 H new ATOM 546 N VAL A 40 -4.318 -6.920 1.075 1.00 0.00 N ATOM 547 CA VAL A 40 -3.433 -8.034 1.351 1.00 0.00 C ATOM 548 C VAL A 40 -2.277 -7.558 2.226 1.00 0.00 C ATOM 549 O VAL A 40 -1.979 -6.365 2.267 1.00 0.00 O ATOM 550 CB VAL A 40 -2.914 -8.642 0.030 1.00 0.00 C ATOM 551 CG1 VAL A 40 -1.674 -7.923 -0.485 1.00 0.00 C ATOM 552 CG2 VAL A 40 -2.659 -10.133 0.176 1.00 0.00 C ATOM 0 H VAL A 40 -3.965 -6.262 0.380 1.00 0.00 H new ATOM 0 HA VAL A 40 -3.979 -8.811 1.886 1.00 0.00 H new ATOM 0 HB VAL A 40 -3.698 -8.502 -0.715 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -1.345 -8.386 -1.416 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -1.910 -6.874 -0.665 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -0.878 -7.994 0.256 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -2.294 -10.534 -0.770 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -1.913 -10.300 0.953 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -3.587 -10.636 0.450 1.00 0.00 H new ATOM 562 N THR A 41 -1.649 -8.473 2.945 1.00 0.00 N ATOM 563 CA THR A 41 -0.554 -8.105 3.831 1.00 0.00 C ATOM 564 C THR A 41 0.791 -8.197 3.113 1.00 0.00 C ATOM 565 O THR A 41 1.152 -9.244 2.568 1.00 0.00 O ATOM 566 CB THR A 41 -0.534 -8.970 5.111 1.00 0.00 C ATOM 567 OG1 THR A 41 -0.608 -10.364 4.782 1.00 0.00 O ATOM 568 CG2 THR A 41 -1.687 -8.600 6.033 1.00 0.00 C ATOM 0 H THR A 41 -1.875 -9.468 2.935 1.00 0.00 H new ATOM 0 HA THR A 41 -0.722 -7.070 4.128 1.00 0.00 H new ATOM 0 HB THR A 41 0.406 -8.777 5.628 1.00 0.00 H new ATOM 0 HG1 THR A 41 -0.002 -10.557 4.037 1.00 0.00 H new ATOM 0 HG21 THR A 41 -1.652 -9.222 6.927 1.00 0.00 H new ATOM 0 HG22 THR A 41 -1.603 -7.551 6.317 1.00 0.00 H new ATOM 0 HG23 THR A 41 -2.633 -8.761 5.516 1.00 0.00 H new ATOM 576 N GLY A 42 1.519 -7.089 3.112 1.00 0.00 N ATOM 577 CA GLY A 42 2.804 -7.024 2.448 1.00 0.00 C ATOM 578 C GLY A 42 3.387 -5.628 2.503 1.00 0.00 C ATOM 579 O GLY A 42 3.633 -5.094 3.584 1.00 0.00 O ATOM 0 H GLY A 42 1.236 -6.221 3.567 1.00 0.00 H new ATOM 0 HA2 GLY A 42 3.493 -7.726 2.917 1.00 0.00 H new ATOM 0 HA3 GLY A 42 2.694 -7.333 1.408 1.00 0.00 H new ATOM 583 N GLU A 43 3.629 -5.034 1.345 1.00 0.00 N ATOM 584 CA GLU A 43 4.068 -3.647 1.282 1.00 0.00 C ATOM 585 C GLU A 43 3.627 -3.008 -0.029 1.00 0.00 C ATOM 586 O GLU A 43 3.940 -3.506 -1.111 1.00 0.00 O ATOM 587 CB GLU A 43 5.583 -3.551 1.469 1.00 0.00 C ATOM 588 CG GLU A 43 6.389 -4.367 0.479 1.00 0.00 C ATOM 589 CD GLU A 43 7.842 -4.460 0.876 1.00 0.00 C ATOM 590 OE1 GLU A 43 8.494 -3.407 1.009 1.00 0.00 O ATOM 591 OE2 GLU A 43 8.331 -5.587 1.095 1.00 0.00 O ATOM 0 H GLU A 43 3.529 -5.489 0.437 1.00 0.00 H new ATOM 0 HA GLU A 43 3.599 -3.095 2.097 1.00 0.00 H new ATOM 0 HB2 GLU A 43 5.881 -2.506 1.388 1.00 0.00 H new ATOM 0 HB3 GLU A 43 5.834 -3.876 2.479 1.00 0.00 H new ATOM 0 HG2 GLU A 43 5.968 -5.370 0.407 1.00 0.00 H new ATOM 0 HG3 GLU A 43 6.311 -3.917 -0.511 1.00 0.00 H new ATOM 598 N GLY A 44 2.891 -1.914 0.073 1.00 0.00 N ATOM 599 CA GLY A 44 2.330 -1.290 -1.099 1.00 0.00 C ATOM 600 C GLY A 44 3.015 0.010 -1.460 1.00 0.00 C ATOM 601 O GLY A 44 4.189 0.219 -1.148 1.00 0.00 O ATOM 0 H GLY A 44 2.673 -1.447 0.953 1.00 0.00 H new ATOM 0 HA2 GLY A 44 2.402 -1.979 -1.941 1.00 0.00 H new ATOM 0 HA3 GLY A 44 1.270 -1.102 -0.932 1.00 0.00 H new ATOM 605 N THR A 45 2.263 0.891 -2.096 1.00 0.00 N ATOM 606 CA THR A 45 2.775 2.167 -2.545 1.00 0.00 C ATOM 607 C THR A 45 1.825 3.281 -2.136 1.00 0.00 C ATOM 608 O THR A 45 0.607 3.084 -2.117 1.00 0.00 O ATOM 609 CB THR A 45 2.945 2.199 -4.077 1.00 0.00 C ATOM 610 OG1 THR A 45 2.258 1.097 -4.685 1.00 0.00 O ATOM 611 CG2 THR A 45 4.416 2.172 -4.468 1.00 0.00 C ATOM 0 H THR A 45 1.278 0.738 -2.314 1.00 0.00 H new ATOM 0 HA THR A 45 3.750 2.311 -2.080 1.00 0.00 H new ATOM 0 HB THR A 45 2.510 3.131 -4.438 1.00 0.00 H new ATOM 0 HG1 THR A 45 2.376 1.134 -5.657 1.00 0.00 H new ATOM 0 HG21 THR A 45 4.504 2.195 -5.554 1.00 0.00 H new ATOM 0 HG22 THR A 45 4.921 3.040 -4.044 1.00 0.00 H new ATOM 0 HG23 THR A 45 4.877 1.261 -4.086 1.00 0.00 H new ATOM 619 N PRO A 46 2.363 4.453 -1.779 1.00 0.00 N ATOM 620 CA PRO A 46 1.546 5.624 -1.475 1.00 0.00 C ATOM 621 C PRO A 46 0.678 6.001 -2.665 1.00 0.00 C ATOM 622 O PRO A 46 1.145 6.010 -3.805 1.00 0.00 O ATOM 623 CB PRO A 46 2.566 6.725 -1.174 1.00 0.00 C ATOM 624 CG PRO A 46 3.826 6.003 -0.838 1.00 0.00 C ATOM 625 CD PRO A 46 3.802 4.732 -1.637 1.00 0.00 C ATOM 0 HA PRO A 46 0.861 5.451 -0.645 1.00 0.00 H new ATOM 0 HB2 PRO A 46 2.704 7.381 -2.034 1.00 0.00 H new ATOM 0 HB3 PRO A 46 2.237 7.352 -0.345 1.00 0.00 H new ATOM 0 HG2 PRO A 46 4.699 6.605 -1.089 1.00 0.00 H new ATOM 0 HG3 PRO A 46 3.881 5.791 0.230 1.00 0.00 H new ATOM 0 HD2 PRO A 46 4.286 4.856 -2.606 1.00 0.00 H new ATOM 0 HD3 PRO A 46 4.321 3.923 -1.123 1.00 0.00 H new ATOM 633 N LYS A 47 -0.580 6.295 -2.401 1.00 0.00 N ATOM 634 CA LYS A 47 -1.531 6.556 -3.444 1.00 0.00 C ATOM 635 C LYS A 47 -1.528 8.031 -3.820 1.00 0.00 C ATOM 636 O LYS A 47 -1.424 8.897 -2.947 1.00 0.00 O ATOM 637 CB LYS A 47 -2.917 6.158 -2.954 1.00 0.00 C ATOM 638 CG LYS A 47 -3.958 6.238 -4.036 1.00 0.00 C ATOM 639 CD LYS A 47 -5.345 6.452 -3.471 1.00 0.00 C ATOM 640 CE LYS A 47 -6.282 6.945 -4.550 1.00 0.00 C ATOM 641 NZ LYS A 47 -6.341 8.427 -4.625 1.00 0.00 N ATOM 0 H LYS A 47 -0.963 6.358 -1.458 1.00 0.00 H new ATOM 0 HA LYS A 47 -1.260 5.977 -4.327 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -2.882 5.141 -2.563 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -3.206 6.807 -2.128 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -3.713 7.054 -4.716 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -3.943 5.319 -4.623 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -5.722 5.519 -3.051 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -5.305 7.175 -2.656 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -5.960 6.549 -5.513 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -7.282 6.555 -4.363 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -7.071 8.711 -5.309 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -6.575 8.813 -3.688 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -5.418 8.796 -4.931 1.00 0.00 H new ATOM 655 N PRO A 48 -1.605 8.330 -5.131 1.00 0.00 N ATOM 656 CA PRO A 48 -1.833 9.689 -5.615 1.00 0.00 C ATOM 657 C PRO A 48 -3.003 10.340 -4.896 1.00 0.00 C ATOM 658 O PRO A 48 -4.032 9.706 -4.650 1.00 0.00 O ATOM 659 CB PRO A 48 -2.143 9.487 -7.096 1.00 0.00 C ATOM 660 CG PRO A 48 -1.397 8.250 -7.461 1.00 0.00 C ATOM 661 CD PRO A 48 -1.434 7.373 -6.241 1.00 0.00 C ATOM 0 HA PRO A 48 -0.983 10.349 -5.443 1.00 0.00 H new ATOM 0 HB2 PRO A 48 -3.213 9.371 -7.267 1.00 0.00 H new ATOM 0 HB3 PRO A 48 -1.816 10.340 -7.691 1.00 0.00 H new ATOM 0 HG2 PRO A 48 -1.859 7.753 -8.314 1.00 0.00 H new ATOM 0 HG3 PRO A 48 -0.370 8.482 -7.745 1.00 0.00 H new ATOM 0 HD2 PRO A 48 -2.256 6.659 -6.285 1.00 0.00 H new ATOM 0 HD3 PRO A 48 -0.516 6.795 -6.134 1.00 0.00 H new ATOM 669 N GLN A 49 -2.840 11.602 -4.574 1.00 0.00 N ATOM 670 CA GLN A 49 -3.704 12.276 -3.627 1.00 0.00 C ATOM 671 C GLN A 49 -4.167 13.622 -4.142 1.00 0.00 C ATOM 672 O GLN A 49 -5.151 14.180 -3.653 1.00 0.00 O ATOM 673 CB GLN A 49 -2.939 12.441 -2.325 1.00 0.00 C ATOM 674 CG GLN A 49 -1.461 12.722 -2.538 1.00 0.00 C ATOM 675 CD GLN A 49 -0.661 12.631 -1.261 1.00 0.00 C ATOM 676 OE1 GLN A 49 -0.466 13.623 -0.562 1.00 0.00 O ATOM 677 NE2 GLN A 49 -0.202 11.434 -0.942 1.00 0.00 N ATOM 0 H GLN A 49 -2.104 12.193 -4.961 1.00 0.00 H new ATOM 0 HA GLN A 49 -4.600 11.675 -3.472 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -3.380 13.257 -1.752 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -3.049 11.536 -1.728 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -1.061 12.013 -3.264 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -1.343 13.717 -2.966 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -0.388 10.638 -1.552 1.00 0.00 H new ATOM 0 HE22 GLN A 49 0.338 11.306 -0.086 1.00 0.00 H new ATOM 686 N SER A 50 -3.481 14.131 -5.141 1.00 0.00 N ATOM 687 CA SER A 50 -3.837 15.417 -5.698 1.00 0.00 C ATOM 688 C SER A 50 -4.898 15.221 -6.779 1.00 0.00 C ATOM 689 O SER A 50 -4.933 14.189 -7.454 1.00 0.00 O ATOM 690 CB SER A 50 -2.597 16.114 -6.255 1.00 0.00 C ATOM 691 OG SER A 50 -2.851 17.489 -6.493 1.00 0.00 O ATOM 0 H SER A 50 -2.680 13.679 -5.581 1.00 0.00 H new ATOM 0 HA SER A 50 -4.250 16.055 -4.917 1.00 0.00 H new ATOM 0 HB2 SER A 50 -1.770 16.009 -5.552 1.00 0.00 H new ATOM 0 HB3 SER A 50 -2.290 15.631 -7.183 1.00 0.00 H new ATOM 0 HG SER A 50 -2.042 17.914 -6.848 1.00 0.00 H new ATOM 697 N HIS A 51 -5.774 16.206 -6.931 1.00 0.00 N ATOM 698 CA HIS A 51 -6.970 16.040 -7.749 1.00 0.00 C ATOM 699 C HIS A 51 -6.653 16.066 -9.226 1.00 0.00 C ATOM 700 O HIS A 51 -6.484 17.126 -9.826 1.00 0.00 O ATOM 701 CB HIS A 51 -7.999 17.120 -7.446 1.00 0.00 C ATOM 702 CG HIS A 51 -8.426 17.163 -6.011 1.00 0.00 C ATOM 703 ND1 HIS A 51 -8.580 18.333 -5.307 1.00 0.00 N ATOM 704 CD2 HIS A 51 -8.736 16.166 -5.149 1.00 0.00 C ATOM 705 CE1 HIS A 51 -8.965 18.057 -4.077 1.00 0.00 C ATOM 706 NE2 HIS A 51 -9.070 16.747 -3.952 1.00 0.00 N ATOM 0 H HIS A 51 -5.680 17.126 -6.500 1.00 0.00 H new ATOM 0 HA HIS A 51 -7.381 15.063 -7.496 1.00 0.00 H new ATOM 0 HB2 HIS A 51 -7.585 18.090 -7.721 1.00 0.00 H new ATOM 0 HB3 HIS A 51 -8.877 16.958 -8.072 1.00 0.00 H new ATOM 0 HD2 HIS A 51 -8.723 15.108 -5.364 1.00 0.00 H new ATOM 0 HE1 HIS A 51 -9.162 18.782 -3.301 1.00 0.00 H new ATOM 0 HE2 HIS A 51 -9.352 16.250 -3.107 1.00 0.00 H new TER 715 HIS A 51