USER MOD reduce.3.24.130724 H: found=0, std=0, add=363, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 361 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 20 TYR OH : rot -53:sc= -3.97! USER MOD Set 1.2: A 24 GLN : amide:sc= 0.158 K(o=-4.4,f=-9.9!) USER MOD Set 1.3: A 27 MET CE :methyl -171:sc= -0.548 (180deg=-0.53) USER MOD Single : A 1 LYS N :NH3+ 168:sc= 0.712 (180deg=0.462) USER MOD Single : A 1 LYS NZ :NH3+ 172:sc= -0.86 (180deg=-1.25) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0.00703 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 CYS SG : rot 180:sc= -0.895 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0.0422 USER MOD Single : A 18 ASN : amide:sc= -0.615 K(o=-0.61,f=-8!) USER MOD Single : A 19 ASN : amide:sc= -7.92! C(o=-7.9!,f=-9.4!) USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 142:sc= -0.436 (180deg=-2.55!) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 SER OG : rot 180:sc= -0.233 USER MOD Single : A 34 HIS :FLIP no HD1:sc= -4.32! C(o=-7!,f=-4.3!) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 39 SER OG : rot 120:sc= -0.106 USER MOD Single : A 41 TYR OH : rot 180:sc= -0.169 USER MOD Single : A 48 ASN : amide:sc= -2.75! C(o=-2.8!,f=-9.9!) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 2.489 10.859 5.822 1.00 0.00 N ATOM 2 CA LYS A 1 1.278 10.061 6.177 1.00 0.00 C ATOM 3 C LYS A 1 1.492 8.587 5.823 1.00 0.00 C ATOM 4 O LYS A 1 2.470 8.221 5.198 1.00 0.00 O ATOM 5 CB LYS A 1 0.142 10.653 5.337 1.00 0.00 C ATOM 6 CG LYS A 1 0.366 10.323 3.858 1.00 0.00 C ATOM 7 CD LYS A 1 -0.938 10.528 3.081 1.00 0.00 C ATOM 8 CE LYS A 1 -1.004 9.536 1.916 1.00 0.00 C ATOM 9 NZ LYS A 1 -1.913 10.171 0.920 1.00 0.00 N ATOM 0 H1 LYS A 1 2.264 11.873 5.874 1.00 0.00 H new ATOM 0 H2 LYS A 1 3.257 10.640 6.488 1.00 0.00 H new ATOM 0 H3 LYS A 1 2.791 10.621 4.856 1.00 0.00 H new ATOM 0 HA LYS A 1 1.059 10.105 7.244 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -0.815 10.251 5.668 1.00 0.00 H new ATOM 0 HB3 LYS A 1 0.099 11.733 5.476 1.00 0.00 H new ATOM 0 HG2 LYS A 1 1.149 10.960 3.448 1.00 0.00 H new ATOM 0 HG3 LYS A 1 0.706 9.293 3.753 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -1.793 10.386 3.742 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -0.992 11.550 2.705 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -0.016 9.359 1.492 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -1.389 8.570 2.242 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -1.903 9.619 0.039 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -2.881 10.198 1.301 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -1.591 11.140 0.725 1.00 0.00 H new ATOM 25 N ASP A 2 0.580 7.741 6.211 1.00 0.00 N ATOM 26 CA ASP A 2 0.720 6.292 5.893 1.00 0.00 C ATOM 27 C ASP A 2 -0.578 5.770 5.278 1.00 0.00 C ATOM 28 O ASP A 2 -1.588 6.445 5.272 1.00 0.00 O ATOM 29 CB ASP A 2 0.989 5.611 7.235 1.00 0.00 C ATOM 30 CG ASP A 2 2.038 6.407 8.012 1.00 0.00 C ATOM 31 OD1 ASP A 2 2.951 6.917 7.383 1.00 0.00 O ATOM 32 OD2 ASP A 2 1.913 6.492 9.222 1.00 0.00 O ATOM 0 H ASP A 2 -0.258 7.990 6.736 1.00 0.00 H new ATOM 0 HA ASP A 2 1.518 6.099 5.176 1.00 0.00 H new ATOM 0 HB2 ASP A 2 0.067 5.545 7.812 1.00 0.00 H new ATOM 0 HB3 ASP A 2 1.338 4.591 7.073 1.00 0.00 H new ATOM 37 N GLY A 3 -0.564 4.575 4.759 1.00 0.00 N ATOM 38 CA GLY A 3 -1.804 4.026 4.146 1.00 0.00 C ATOM 39 C GLY A 3 -1.459 2.847 3.244 1.00 0.00 C ATOM 40 O GLY A 3 -0.403 2.254 3.344 1.00 0.00 O ATOM 0 H GLY A 3 0.248 3.958 4.733 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -2.496 3.708 4.926 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -2.309 4.801 3.569 1.00 0.00 H new ATOM 44 N TYR A 4 -2.350 2.511 2.360 1.00 0.00 N ATOM 45 CA TYR A 4 -2.102 1.375 1.431 1.00 0.00 C ATOM 46 C TYR A 4 -2.089 1.887 -0.010 1.00 0.00 C ATOM 47 O TYR A 4 -3.041 2.494 -0.459 1.00 0.00 O ATOM 48 CB TYR A 4 -3.278 0.419 1.647 1.00 0.00 C ATOM 49 CG TYR A 4 -3.340 0.005 3.099 1.00 0.00 C ATOM 50 CD1 TYR A 4 -3.939 0.848 4.044 1.00 0.00 C ATOM 51 CD2 TYR A 4 -2.801 -1.224 3.499 1.00 0.00 C ATOM 52 CE1 TYR A 4 -3.999 0.460 5.389 1.00 0.00 C ATOM 53 CE2 TYR A 4 -2.861 -1.610 4.844 1.00 0.00 C ATOM 54 CZ TYR A 4 -3.460 -0.768 5.788 1.00 0.00 C ATOM 55 OH TYR A 4 -3.519 -1.149 7.114 1.00 0.00 O ATOM 0 H TYR A 4 -3.249 2.978 2.238 1.00 0.00 H new ATOM 0 HA TYR A 4 -1.145 0.886 1.614 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -4.210 0.903 1.357 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -3.165 -0.460 1.013 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -4.354 1.796 3.736 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -2.339 -1.874 2.771 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -4.461 1.109 6.118 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -2.445 -2.558 5.153 1.00 0.00 H new ATOM 0 HH TYR A 4 -3.100 -2.029 7.221 1.00 0.00 H new ATOM 65 N PRO A 5 -1.006 1.629 -0.691 1.00 0.00 N ATOM 66 CA PRO A 5 -0.875 2.078 -2.096 1.00 0.00 C ATOM 67 C PRO A 5 -1.787 1.253 -3.004 1.00 0.00 C ATOM 68 O PRO A 5 -1.911 0.054 -2.857 1.00 0.00 O ATOM 69 CB PRO A 5 0.592 1.823 -2.421 1.00 0.00 C ATOM 70 CG PRO A 5 1.014 0.746 -1.475 1.00 0.00 C ATOM 71 CD PRO A 5 0.182 0.905 -0.228 1.00 0.00 C ATOM 0 HA PRO A 5 -1.161 3.120 -2.242 1.00 0.00 H new ATOM 0 HB2 PRO A 5 0.718 1.510 -3.457 1.00 0.00 H new ATOM 0 HB3 PRO A 5 1.189 2.725 -2.285 1.00 0.00 H new ATOM 0 HG2 PRO A 5 0.861 -0.238 -1.918 1.00 0.00 H new ATOM 0 HG3 PRO A 5 2.076 0.830 -1.244 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -0.081 -0.061 0.203 1.00 0.00 H new ATOM 0 HD3 PRO A 5 0.716 1.463 0.541 1.00 0.00 H new ATOM 79 N VAL A 6 -2.426 1.891 -3.941 1.00 0.00 N ATOM 80 CA VAL A 6 -3.333 1.152 -4.864 1.00 0.00 C ATOM 81 C VAL A 6 -2.633 0.896 -6.194 1.00 0.00 C ATOM 82 O VAL A 6 -1.492 1.266 -6.391 1.00 0.00 O ATOM 83 CB VAL A 6 -4.535 2.072 -5.062 1.00 0.00 C ATOM 84 CG1 VAL A 6 -5.202 2.335 -3.712 1.00 0.00 C ATOM 85 CG2 VAL A 6 -4.064 3.396 -5.665 1.00 0.00 C ATOM 0 H VAL A 6 -2.360 2.895 -4.109 1.00 0.00 H new ATOM 0 HA VAL A 6 -3.626 0.181 -4.465 1.00 0.00 H new ATOM 0 HB VAL A 6 -5.251 1.599 -5.734 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -6.060 2.992 -3.852 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -5.534 1.391 -3.280 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -4.488 2.810 -3.040 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -4.920 4.056 -5.808 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -3.350 3.869 -4.991 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -3.586 3.208 -6.627 1.00 0.00 H new ATOM 95 N ASP A 7 -3.309 0.264 -7.107 1.00 0.00 N ATOM 96 CA ASP A 7 -2.682 -0.018 -8.432 1.00 0.00 C ATOM 97 C ASP A 7 -3.308 0.863 -9.518 1.00 0.00 C ATOM 98 O ASP A 7 -4.021 1.804 -9.234 1.00 0.00 O ATOM 99 CB ASP A 7 -2.945 -1.502 -8.712 1.00 0.00 C ATOM 100 CG ASP A 7 -4.359 -1.881 -8.271 1.00 0.00 C ATOM 101 OD1 ASP A 7 -5.290 -1.213 -8.690 1.00 0.00 O ATOM 102 OD2 ASP A 7 -4.486 -2.833 -7.519 1.00 0.00 O ATOM 0 H ASP A 7 -4.266 -0.071 -6.998 1.00 0.00 H new ATOM 0 HA ASP A 7 -1.614 0.200 -8.428 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -2.821 -1.706 -9.775 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -2.215 -2.114 -8.183 1.00 0.00 H new ATOM 107 N SER A 8 -3.034 0.569 -10.760 1.00 0.00 N ATOM 108 CA SER A 8 -3.597 1.393 -11.869 1.00 0.00 C ATOM 109 C SER A 8 -5.129 1.390 -11.832 1.00 0.00 C ATOM 110 O SER A 8 -5.773 2.180 -12.494 1.00 0.00 O ATOM 111 CB SER A 8 -3.094 0.724 -13.148 1.00 0.00 C ATOM 112 OG SER A 8 -3.427 -0.658 -13.118 1.00 0.00 O ATOM 0 H SER A 8 -2.443 -0.208 -11.056 1.00 0.00 H new ATOM 0 HA SER A 8 -3.289 2.436 -11.796 1.00 0.00 H new ATOM 0 HB2 SER A 8 -3.542 1.199 -14.021 1.00 0.00 H new ATOM 0 HB3 SER A 8 -2.015 0.848 -13.237 1.00 0.00 H new ATOM 0 HG SER A 8 -3.107 -1.089 -13.938 1.00 0.00 H new ATOM 118 N LYS A 9 -5.721 0.512 -11.069 1.00 0.00 N ATOM 119 CA LYS A 9 -7.212 0.471 -11.007 1.00 0.00 C ATOM 120 C LYS A 9 -7.712 1.051 -9.682 1.00 0.00 C ATOM 121 O LYS A 9 -8.872 1.383 -9.540 1.00 0.00 O ATOM 122 CB LYS A 9 -7.573 -1.010 -11.112 1.00 0.00 C ATOM 123 CG LYS A 9 -9.084 -1.179 -10.943 1.00 0.00 C ATOM 124 CD LYS A 9 -9.500 -2.569 -11.429 1.00 0.00 C ATOM 125 CE LYS A 9 -10.867 -2.930 -10.840 1.00 0.00 C ATOM 126 NZ LYS A 9 -11.176 -4.294 -11.361 1.00 0.00 N ATOM 0 H LYS A 9 -5.241 -0.176 -10.488 1.00 0.00 H new ATOM 0 HA LYS A 9 -7.670 1.062 -11.800 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -7.258 -1.405 -12.078 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -7.045 -1.579 -10.347 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -9.360 -1.050 -9.896 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -9.612 -0.411 -11.509 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -9.546 -2.586 -12.518 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -8.757 -3.308 -11.129 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -10.840 -2.923 -9.750 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -11.628 -2.212 -11.144 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -12.100 -4.604 -10.997 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -11.204 -4.271 -12.400 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -10.440 -4.960 -11.049 1.00 0.00 H new ATOM 140 N GLY A 10 -6.851 1.175 -8.710 1.00 0.00 N ATOM 141 CA GLY A 10 -7.289 1.732 -7.399 1.00 0.00 C ATOM 142 C GLY A 10 -7.447 0.596 -6.385 1.00 0.00 C ATOM 143 O GLY A 10 -7.801 0.816 -5.245 1.00 0.00 O ATOM 0 H GLY A 10 -5.866 0.916 -8.766 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -6.559 2.456 -7.038 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -8.234 2.263 -7.515 1.00 0.00 H new ATOM 147 N CYS A 11 -7.187 -0.617 -6.790 1.00 0.00 N ATOM 148 CA CYS A 11 -7.323 -1.760 -5.843 1.00 0.00 C ATOM 149 C CYS A 11 -6.083 -1.850 -4.950 1.00 0.00 C ATOM 150 O CYS A 11 -4.973 -1.611 -5.387 1.00 0.00 O ATOM 151 CB CYS A 11 -7.439 -3.002 -6.729 1.00 0.00 C ATOM 152 SG CYS A 11 -8.858 -2.821 -7.837 1.00 0.00 S ATOM 0 H CYS A 11 -6.887 -0.866 -7.733 1.00 0.00 H new ATOM 0 HA CYS A 11 -8.185 -1.652 -5.184 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -6.526 -3.135 -7.309 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -7.557 -3.893 -6.112 1.00 0.00 H new ATOM 0 HG CYS A 11 -8.956 -3.875 -8.592 1.00 0.00 H new ATOM 157 N LYS A 12 -6.263 -2.190 -3.703 1.00 0.00 N ATOM 158 CA LYS A 12 -5.097 -2.294 -2.780 1.00 0.00 C ATOM 159 C LYS A 12 -4.068 -3.285 -3.332 1.00 0.00 C ATOM 160 O LYS A 12 -4.412 -4.339 -3.829 1.00 0.00 O ATOM 161 CB LYS A 12 -5.684 -2.806 -1.463 1.00 0.00 C ATOM 162 CG LYS A 12 -6.537 -1.709 -0.823 1.00 0.00 C ATOM 163 CD LYS A 12 -7.363 -2.303 0.320 1.00 0.00 C ATOM 164 CE LYS A 12 -6.442 -2.651 1.493 1.00 0.00 C ATOM 165 NZ LYS A 12 -7.180 -2.205 2.707 1.00 0.00 N ATOM 0 H LYS A 12 -7.168 -2.401 -3.283 1.00 0.00 H new ATOM 0 HA LYS A 12 -4.581 -1.342 -2.656 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -6.290 -3.694 -1.644 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -4.882 -3.100 -0.785 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -5.898 -0.910 -0.447 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -7.196 -1.265 -1.569 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -8.124 -1.591 0.641 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -7.886 -3.196 -0.022 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -6.234 -3.720 1.528 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -5.482 -2.142 1.406 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -6.612 -2.410 3.554 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -7.358 -1.182 2.649 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -8.087 -2.711 2.768 1.00 0.00 H new ATOM 179 N LEU A 13 -2.807 -2.956 -3.247 1.00 0.00 N ATOM 180 CA LEU A 13 -1.758 -3.881 -3.766 1.00 0.00 C ATOM 181 C LEU A 13 -1.497 -4.997 -2.754 1.00 0.00 C ATOM 182 O LEU A 13 -0.942 -4.772 -1.696 1.00 0.00 O ATOM 183 CB LEU A 13 -0.510 -3.013 -3.936 1.00 0.00 C ATOM 184 CG LEU A 13 0.582 -3.819 -4.643 1.00 0.00 C ATOM 185 CD1 LEU A 13 0.227 -3.977 -6.124 1.00 0.00 C ATOM 186 CD2 LEU A 13 1.919 -3.085 -4.518 1.00 0.00 C ATOM 0 H LEU A 13 -2.458 -2.088 -2.841 1.00 0.00 H new ATOM 0 HA LEU A 13 -2.053 -4.357 -4.701 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.751 -2.121 -4.515 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -0.154 -2.675 -2.963 1.00 0.00 H new ATOM 0 HG LEU A 13 0.660 -4.803 -4.181 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.006 -4.551 -6.626 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -0.725 -4.499 -6.216 1.00 0.00 H new ATOM 0 HD13 LEU A 13 0.147 -2.993 -6.586 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.697 -3.659 -5.021 1.00 0.00 H new ATOM 0 HD22 LEU A 13 1.838 -2.101 -4.979 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.175 -2.972 -3.465 1.00 0.00 H new ATOM 198 N SER A 14 -1.892 -6.200 -3.069 1.00 0.00 N ATOM 199 CA SER A 14 -1.665 -7.328 -2.122 1.00 0.00 C ATOM 200 C SER A 14 -0.168 -7.497 -1.852 1.00 0.00 C ATOM 201 O SER A 14 0.647 -7.405 -2.748 1.00 0.00 O ATOM 202 CB SER A 14 -2.222 -8.560 -2.832 1.00 0.00 C ATOM 203 OG SER A 14 -3.496 -8.251 -3.381 1.00 0.00 O ATOM 0 H SER A 14 -2.361 -6.450 -3.939 1.00 0.00 H new ATOM 0 HA SER A 14 -2.146 -7.161 -1.158 1.00 0.00 H new ATOM 0 HB2 SER A 14 -1.541 -8.878 -3.621 1.00 0.00 H new ATOM 0 HB3 SER A 14 -2.307 -9.390 -2.131 1.00 0.00 H new ATOM 0 HG SER A 14 -3.855 -9.040 -3.839 1.00 0.00 H new ATOM 209 N CYS A 15 0.203 -7.749 -0.625 1.00 0.00 N ATOM 210 CA CYS A 15 1.650 -7.929 -0.312 1.00 0.00 C ATOM 211 C CYS A 15 1.952 -9.413 -0.090 1.00 0.00 C ATOM 212 O CYS A 15 1.207 -10.116 0.563 1.00 0.00 O ATOM 213 CB CYS A 15 1.890 -7.130 0.970 1.00 0.00 C ATOM 214 SG CYS A 15 0.767 -7.704 2.268 1.00 0.00 S ATOM 0 H CYS A 15 -0.430 -7.838 0.170 1.00 0.00 H new ATOM 0 HA CYS A 15 2.295 -7.587 -1.122 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.924 -7.246 1.294 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.732 -6.068 0.783 1.00 0.00 H new ATOM 219 N VAL A 16 3.035 -9.898 -0.634 1.00 0.00 N ATOM 220 CA VAL A 16 3.374 -11.339 -0.456 1.00 0.00 C ATOM 221 C VAL A 16 4.654 -11.489 0.374 1.00 0.00 C ATOM 222 O VAL A 16 4.946 -12.547 0.895 1.00 0.00 O ATOM 223 CB VAL A 16 3.569 -11.876 -1.880 1.00 0.00 C ATOM 224 CG1 VAL A 16 4.991 -11.579 -2.367 1.00 0.00 C ATOM 225 CG2 VAL A 16 3.334 -13.388 -1.890 1.00 0.00 C ATOM 0 H VAL A 16 3.698 -9.361 -1.192 1.00 0.00 H new ATOM 0 HA VAL A 16 2.598 -11.887 0.078 1.00 0.00 H new ATOM 0 HB VAL A 16 2.856 -11.387 -2.544 1.00 0.00 H new ATOM 0 HG11 VAL A 16 5.117 -11.965 -3.379 1.00 0.00 H new ATOM 0 HG12 VAL A 16 5.158 -10.502 -2.366 1.00 0.00 H new ATOM 0 HG13 VAL A 16 5.710 -12.059 -1.703 1.00 0.00 H new ATOM 0 HG21 VAL A 16 3.472 -13.771 -2.901 1.00 0.00 H new ATOM 0 HG22 VAL A 16 4.044 -13.871 -1.219 1.00 0.00 H new ATOM 0 HG23 VAL A 16 2.318 -13.601 -1.557 1.00 0.00 H new ATOM 235 N ALA A 17 5.420 -10.440 0.497 1.00 0.00 N ATOM 236 CA ALA A 17 6.680 -10.528 1.291 1.00 0.00 C ATOM 237 C ALA A 17 7.025 -9.166 1.895 1.00 0.00 C ATOM 238 O ALA A 17 7.019 -8.156 1.219 1.00 0.00 O ATOM 239 CB ALA A 17 7.752 -10.952 0.287 1.00 0.00 C ATOM 0 H ALA A 17 5.229 -9.527 0.083 1.00 0.00 H new ATOM 0 HA ALA A 17 6.594 -11.230 2.120 1.00 0.00 H new ATOM 0 HB1 ALA A 17 8.712 -11.039 0.795 1.00 0.00 H new ATOM 0 HB2 ALA A 17 7.483 -11.915 -0.148 1.00 0.00 H new ATOM 0 HB3 ALA A 17 7.826 -10.205 -0.503 1.00 0.00 H new ATOM 245 N ASN A 18 7.330 -9.130 3.163 1.00 0.00 N ATOM 246 CA ASN A 18 7.679 -7.833 3.806 1.00 0.00 C ATOM 247 C ASN A 18 8.810 -7.151 3.033 1.00 0.00 C ATOM 248 O ASN A 18 8.913 -5.940 3.001 1.00 0.00 O ATOM 249 CB ASN A 18 8.143 -8.203 5.216 1.00 0.00 C ATOM 250 CG ASN A 18 6.941 -8.222 6.161 1.00 0.00 C ATOM 251 OD1 ASN A 18 5.860 -7.801 5.798 1.00 0.00 O ATOM 252 ND2 ASN A 18 7.085 -8.695 7.368 1.00 0.00 N ATOM 0 H ASN A 18 7.353 -9.942 3.780 1.00 0.00 H new ATOM 0 HA ASN A 18 6.839 -7.139 3.822 1.00 0.00 H new ATOM 0 HB2 ASN A 18 8.627 -9.180 5.206 1.00 0.00 H new ATOM 0 HB3 ASN A 18 8.883 -7.484 5.567 1.00 0.00 H new ATOM 0 HD21 ASN A 18 6.290 -8.712 8.007 1.00 0.00 H new ATOM 0 HD22 ASN A 18 7.992 -9.048 7.672 1.00 0.00 H new ATOM 259 N ASN A 19 9.662 -7.919 2.408 1.00 0.00 N ATOM 260 CA ASN A 19 10.787 -7.315 1.638 1.00 0.00 C ATOM 261 C ASN A 19 10.254 -6.617 0.382 1.00 0.00 C ATOM 262 O ASN A 19 10.690 -5.538 0.031 1.00 0.00 O ATOM 263 CB ASN A 19 11.693 -8.492 1.267 1.00 0.00 C ATOM 264 CG ASN A 19 10.924 -9.490 0.404 1.00 0.00 C ATOM 265 OD1 ASN A 19 10.596 -9.209 -0.731 1.00 0.00 O ATOM 266 ND2 ASN A 19 10.631 -10.657 0.897 1.00 0.00 N ATOM 0 H ASN A 19 9.627 -8.938 2.398 1.00 0.00 H new ATOM 0 HA ASN A 19 11.324 -6.559 2.212 1.00 0.00 H new ATOM 0 HB2 ASN A 19 12.569 -8.132 0.728 1.00 0.00 H new ATOM 0 HB3 ASN A 19 12.054 -8.983 2.171 1.00 0.00 H new ATOM 0 HD21 ASN A 19 10.125 -11.338 0.330 1.00 0.00 H new ATOM 0 HD22 ASN A 19 10.907 -10.892 1.850 1.00 0.00 H new ATOM 273 N TYR A 20 9.312 -7.216 -0.294 1.00 0.00 N ATOM 274 CA TYR A 20 8.756 -6.574 -1.519 1.00 0.00 C ATOM 275 C TYR A 20 8.162 -5.211 -1.157 1.00 0.00 C ATOM 276 O TYR A 20 8.474 -4.205 -1.763 1.00 0.00 O ATOM 277 CB TYR A 20 7.670 -7.534 -2.017 1.00 0.00 C ATOM 278 CG TYR A 20 6.699 -6.797 -2.912 1.00 0.00 C ATOM 279 CD1 TYR A 20 7.173 -6.040 -3.991 1.00 0.00 C ATOM 280 CD2 TYR A 20 5.324 -6.871 -2.660 1.00 0.00 C ATOM 281 CE1 TYR A 20 6.270 -5.358 -4.817 1.00 0.00 C ATOM 282 CE2 TYR A 20 4.422 -6.189 -3.486 1.00 0.00 C ATOM 283 CZ TYR A 20 4.895 -5.433 -4.564 1.00 0.00 C ATOM 284 OH TYR A 20 4.007 -4.761 -5.378 1.00 0.00 O ATOM 0 H TYR A 20 8.904 -8.119 -0.052 1.00 0.00 H new ATOM 0 HA TYR A 20 9.512 -6.400 -2.285 1.00 0.00 H new ATOM 0 HB2 TYR A 20 8.126 -8.360 -2.563 1.00 0.00 H new ATOM 0 HB3 TYR A 20 7.139 -7.967 -1.169 1.00 0.00 H new ATOM 0 HD1 TYR A 20 8.234 -5.982 -4.186 1.00 0.00 H new ATOM 0 HD2 TYR A 20 4.959 -7.455 -1.828 1.00 0.00 H new ATOM 0 HE1 TYR A 20 6.635 -4.774 -5.649 1.00 0.00 H new ATOM 0 HE2 TYR A 20 3.361 -6.247 -3.291 1.00 0.00 H new ATOM 0 HH TYR A 20 4.270 -3.819 -5.441 1.00 0.00 H new ATOM 294 N CYS A 21 7.312 -5.171 -0.168 1.00 0.00 N ATOM 295 CA CYS A 21 6.704 -3.874 0.238 1.00 0.00 C ATOM 296 C CYS A 21 7.798 -2.911 0.706 1.00 0.00 C ATOM 297 O CYS A 21 7.707 -1.714 0.517 1.00 0.00 O ATOM 298 CB CYS A 21 5.764 -4.219 1.393 1.00 0.00 C ATOM 299 SG CYS A 21 4.152 -4.712 0.732 1.00 0.00 S ATOM 0 H CYS A 21 7.013 -5.980 0.376 1.00 0.00 H new ATOM 0 HA CYS A 21 6.176 -3.388 -0.582 1.00 0.00 H new ATOM 0 HB2 CYS A 21 6.186 -5.027 1.991 1.00 0.00 H new ATOM 0 HB3 CYS A 21 5.651 -3.359 2.053 1.00 0.00 H new ATOM 304 N ASP A 22 8.834 -3.425 1.312 1.00 0.00 N ATOM 305 CA ASP A 22 9.935 -2.538 1.788 1.00 0.00 C ATOM 306 C ASP A 22 10.510 -1.745 0.613 1.00 0.00 C ATOM 307 O ASP A 22 10.497 -0.530 0.607 1.00 0.00 O ATOM 308 CB ASP A 22 10.987 -3.485 2.366 1.00 0.00 C ATOM 309 CG ASP A 22 12.222 -2.685 2.786 1.00 0.00 C ATOM 310 OD1 ASP A 22 12.128 -1.470 2.837 1.00 0.00 O ATOM 311 OD2 ASP A 22 13.241 -3.302 3.051 1.00 0.00 O ATOM 0 H ASP A 22 8.966 -4.419 1.498 1.00 0.00 H new ATOM 0 HA ASP A 22 9.595 -1.813 2.527 1.00 0.00 H new ATOM 0 HB2 ASP A 22 10.578 -4.019 3.224 1.00 0.00 H new ATOM 0 HB3 ASP A 22 11.262 -4.235 1.625 1.00 0.00 H new ATOM 316 N ASN A 23 11.009 -2.422 -0.386 1.00 0.00 N ATOM 317 CA ASN A 23 11.576 -1.701 -1.560 1.00 0.00 C ATOM 318 C ASN A 23 10.483 -0.874 -2.238 1.00 0.00 C ATOM 319 O ASN A 23 10.716 0.228 -2.695 1.00 0.00 O ATOM 320 CB ASN A 23 12.079 -2.799 -2.499 1.00 0.00 C ATOM 321 CG ASN A 23 12.378 -2.195 -3.873 1.00 0.00 C ATOM 322 OD1 ASN A 23 13.160 -1.272 -3.986 1.00 0.00 O ATOM 323 ND2 ASN A 23 11.786 -2.682 -4.928 1.00 0.00 N ATOM 0 H ASN A 23 11.048 -3.440 -0.439 1.00 0.00 H new ATOM 0 HA ASN A 23 12.374 -1.013 -1.280 1.00 0.00 H new ATOM 0 HB2 ASN A 23 12.977 -3.260 -2.089 1.00 0.00 H new ATOM 0 HB3 ASN A 23 11.330 -3.586 -2.590 1.00 0.00 H new ATOM 0 HD21 ASN A 23 11.979 -2.288 -5.849 1.00 0.00 H new ATOM 0 HD22 ASN A 23 11.130 -3.457 -4.832 1.00 0.00 H new ATOM 330 N GLN A 24 9.288 -1.395 -2.300 1.00 0.00 N ATOM 331 CA GLN A 24 8.177 -0.638 -2.942 1.00 0.00 C ATOM 332 C GLN A 24 7.820 0.584 -2.092 1.00 0.00 C ATOM 333 O GLN A 24 7.945 1.712 -2.527 1.00 0.00 O ATOM 334 CB GLN A 24 7.006 -1.618 -2.992 1.00 0.00 C ATOM 335 CG GLN A 24 5.751 -0.887 -3.467 1.00 0.00 C ATOM 336 CD GLN A 24 5.431 -1.303 -4.904 1.00 0.00 C ATOM 337 OE1 GLN A 24 4.547 -2.104 -5.135 1.00 0.00 O ATOM 338 NE2 GLN A 24 6.119 -0.790 -5.888 1.00 0.00 N ATOM 0 H GLN A 24 9.033 -2.312 -1.934 1.00 0.00 H new ATOM 0 HA GLN A 24 8.441 -0.272 -3.934 1.00 0.00 H new ATOM 0 HB2 GLN A 24 7.237 -2.443 -3.666 1.00 0.00 H new ATOM 0 HB3 GLN A 24 6.837 -2.050 -2.006 1.00 0.00 H new ATOM 0 HG2 GLN A 24 4.911 -1.122 -2.813 1.00 0.00 H new ATOM 0 HG3 GLN A 24 5.903 0.191 -3.415 1.00 0.00 H new ATOM 0 HE21 GLN A 24 6.861 -0.118 -5.695 1.00 0.00 H new ATOM 0 HE22 GLN A 24 5.914 -1.062 -6.850 1.00 0.00 H new ATOM 347 N CYS A 25 7.382 0.369 -0.880 1.00 0.00 N ATOM 348 CA CYS A 25 7.025 1.524 -0.005 1.00 0.00 C ATOM 349 C CYS A 25 8.116 2.594 -0.094 1.00 0.00 C ATOM 350 O CYS A 25 7.840 3.764 -0.280 1.00 0.00 O ATOM 351 CB CYS A 25 6.948 0.945 1.409 1.00 0.00 C ATOM 352 SG CYS A 25 5.442 -0.046 1.578 1.00 0.00 S ATOM 0 H CYS A 25 7.256 -0.552 -0.459 1.00 0.00 H new ATOM 0 HA CYS A 25 6.087 1.996 -0.296 1.00 0.00 H new ATOM 0 HB2 CYS A 25 7.825 0.329 1.609 1.00 0.00 H new ATOM 0 HB3 CYS A 25 6.950 1.750 2.143 1.00 0.00 H new ATOM 357 N LYS A 26 9.353 2.201 0.026 1.00 0.00 N ATOM 358 CA LYS A 26 10.462 3.192 -0.065 1.00 0.00 C ATOM 359 C LYS A 26 10.390 3.923 -1.407 1.00 0.00 C ATOM 360 O LYS A 26 10.568 5.123 -1.485 1.00 0.00 O ATOM 361 CB LYS A 26 11.743 2.362 0.023 1.00 0.00 C ATOM 362 CG LYS A 26 12.852 3.198 0.661 1.00 0.00 C ATOM 363 CD LYS A 26 14.123 2.356 0.775 1.00 0.00 C ATOM 364 CE LYS A 26 14.964 2.860 1.952 1.00 0.00 C ATOM 365 NZ LYS A 26 16.328 2.289 1.739 1.00 0.00 N ATOM 0 H LYS A 26 9.645 1.236 0.183 1.00 0.00 H new ATOM 0 HA LYS A 26 10.414 3.947 0.720 1.00 0.00 H new ATOM 0 HB2 LYS A 26 11.566 1.463 0.613 1.00 0.00 H new ATOM 0 HB3 LYS A 26 12.046 2.036 -0.972 1.00 0.00 H new ATOM 0 HG2 LYS A 26 13.044 4.086 0.059 1.00 0.00 H new ATOM 0 HG3 LYS A 26 12.541 3.542 1.647 1.00 0.00 H new ATOM 0 HD2 LYS A 26 13.865 1.307 0.921 1.00 0.00 H new ATOM 0 HD3 LYS A 26 14.697 2.418 -0.149 1.00 0.00 H new ATOM 0 HE2 LYS A 26 14.994 3.949 1.976 1.00 0.00 H new ATOM 0 HE3 LYS A 26 14.545 2.532 2.903 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 16.956 2.594 2.509 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 16.272 1.251 1.729 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 16.707 2.624 0.830 1.00 0.00 H new ATOM 379 N MET A 27 10.122 3.206 -2.464 1.00 0.00 N ATOM 380 CA MET A 27 10.029 3.854 -3.802 1.00 0.00 C ATOM 381 C MET A 27 8.887 4.873 -3.802 1.00 0.00 C ATOM 382 O MET A 27 8.939 5.883 -4.477 1.00 0.00 O ATOM 383 CB MET A 27 9.737 2.712 -4.778 1.00 0.00 C ATOM 384 CG MET A 27 11.053 2.059 -5.211 1.00 0.00 C ATOM 385 SD MET A 27 10.859 1.353 -6.866 1.00 0.00 S ATOM 386 CE MET A 27 9.561 0.164 -6.449 1.00 0.00 C ATOM 0 H MET A 27 9.963 2.198 -2.458 1.00 0.00 H new ATOM 0 HA MET A 27 10.939 4.390 -4.073 1.00 0.00 H new ATOM 0 HB2 MET A 27 9.090 1.973 -4.306 1.00 0.00 H new ATOM 0 HB3 MET A 27 9.204 3.092 -5.649 1.00 0.00 H new ATOM 0 HG2 MET A 27 11.855 2.797 -5.210 1.00 0.00 H new ATOM 0 HG3 MET A 27 11.336 1.280 -4.502 1.00 0.00 H new ATOM 0 HE1 MET A 27 9.392 -0.502 -7.295 1.00 0.00 H new ATOM 0 HE2 MET A 27 9.868 -0.421 -5.582 1.00 0.00 H new ATOM 0 HE3 MET A 27 8.639 0.698 -6.218 1.00 0.00 H new ATOM 396 N LYS A 28 7.858 4.617 -3.039 1.00 0.00 N ATOM 397 CA LYS A 28 6.712 5.567 -2.978 1.00 0.00 C ATOM 398 C LYS A 28 6.974 6.632 -1.908 1.00 0.00 C ATOM 399 O LYS A 28 6.080 7.340 -1.490 1.00 0.00 O ATOM 400 CB LYS A 28 5.508 4.705 -2.592 1.00 0.00 C ATOM 401 CG LYS A 28 5.200 3.714 -3.718 1.00 0.00 C ATOM 402 CD LYS A 28 4.872 4.481 -5.000 1.00 0.00 C ATOM 403 CE LYS A 28 4.091 3.573 -5.954 1.00 0.00 C ATOM 404 NZ LYS A 28 2.903 3.124 -5.176 1.00 0.00 N ATOM 0 H LYS A 28 7.763 3.787 -2.454 1.00 0.00 H new ATOM 0 HA LYS A 28 6.553 6.091 -3.920 1.00 0.00 H new ATOM 0 HB2 LYS A 28 5.716 4.166 -1.667 1.00 0.00 H new ATOM 0 HB3 LYS A 28 4.641 5.338 -2.404 1.00 0.00 H new ATOM 0 HG2 LYS A 28 6.055 3.058 -3.883 1.00 0.00 H new ATOM 0 HG3 LYS A 28 4.360 3.078 -3.437 1.00 0.00 H new ATOM 0 HD2 LYS A 28 4.286 5.369 -4.765 1.00 0.00 H new ATOM 0 HD3 LYS A 28 5.791 4.823 -5.477 1.00 0.00 H new ATOM 0 HE2 LYS A 28 3.793 4.110 -6.854 1.00 0.00 H new ATOM 0 HE3 LYS A 28 4.696 2.725 -6.275 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 2.073 3.085 -5.801 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 3.084 2.179 -4.781 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 2.722 3.794 -4.402 1.00 0.00 H new ATOM 418 N LYS A 29 8.197 6.745 -1.463 1.00 0.00 N ATOM 419 CA LYS A 29 8.533 7.757 -0.419 1.00 0.00 C ATOM 420 C LYS A 29 7.908 7.370 0.925 1.00 0.00 C ATOM 421 O LYS A 29 7.203 8.146 1.539 1.00 0.00 O ATOM 422 CB LYS A 29 7.945 9.074 -0.928 1.00 0.00 C ATOM 423 CG LYS A 29 8.640 10.241 -0.225 1.00 0.00 C ATOM 424 CD LYS A 29 8.566 11.488 -1.107 1.00 0.00 C ATOM 425 CE LYS A 29 9.710 12.436 -0.741 1.00 0.00 C ATOM 426 NZ LYS A 29 9.346 13.739 -1.363 1.00 0.00 N ATOM 0 H LYS A 29 8.982 6.176 -1.780 1.00 0.00 H new ATOM 0 HA LYS A 29 9.608 7.831 -0.255 1.00 0.00 H new ATOM 0 HB2 LYS A 29 8.078 9.153 -2.007 1.00 0.00 H new ATOM 0 HB3 LYS A 29 6.872 9.105 -0.736 1.00 0.00 H new ATOM 0 HG2 LYS A 29 8.165 10.435 0.737 1.00 0.00 H new ATOM 0 HG3 LYS A 29 9.681 9.988 -0.021 1.00 0.00 H new ATOM 0 HD2 LYS A 29 8.633 11.208 -2.158 1.00 0.00 H new ATOM 0 HD3 LYS A 29 7.607 11.987 -0.970 1.00 0.00 H new ATOM 0 HE2 LYS A 29 9.814 12.530 0.340 1.00 0.00 H new ATOM 0 HE3 LYS A 29 10.663 12.070 -1.122 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 10.084 14.441 -1.155 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 9.261 13.620 -2.393 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 8.438 14.067 -0.976 1.00 0.00 H new ATOM 440 N ALA A 30 8.167 6.178 1.388 1.00 0.00 N ATOM 441 CA ALA A 30 7.593 5.745 2.695 1.00 0.00 C ATOM 442 C ALA A 30 8.716 5.426 3.687 1.00 0.00 C ATOM 443 O ALA A 30 9.847 5.199 3.306 1.00 0.00 O ATOM 444 CB ALA A 30 6.788 4.487 2.375 1.00 0.00 C ATOM 0 H ALA A 30 8.751 5.485 0.919 1.00 0.00 H new ATOM 0 HA ALA A 30 6.976 6.519 3.152 1.00 0.00 H new ATOM 0 HB1 ALA A 30 6.332 4.105 3.288 1.00 0.00 H new ATOM 0 HB2 ALA A 30 6.008 4.728 1.653 1.00 0.00 H new ATOM 0 HB3 ALA A 30 7.449 3.729 1.955 1.00 0.00 H new ATOM 450 N SER A 31 8.410 5.403 4.956 1.00 0.00 N ATOM 451 CA SER A 31 9.458 5.095 5.972 1.00 0.00 C ATOM 452 C SER A 31 9.185 3.731 6.614 1.00 0.00 C ATOM 453 O SER A 31 10.087 3.057 7.070 1.00 0.00 O ATOM 454 CB SER A 31 9.343 6.207 7.014 1.00 0.00 C ATOM 455 OG SER A 31 8.687 7.328 6.437 1.00 0.00 O ATOM 0 H SER A 31 7.480 5.584 5.333 1.00 0.00 H new ATOM 0 HA SER A 31 10.455 5.049 5.534 1.00 0.00 H new ATOM 0 HB2 SER A 31 8.786 5.852 7.881 1.00 0.00 H new ATOM 0 HB3 SER A 31 10.334 6.493 7.367 1.00 0.00 H new ATOM 0 HG SER A 31 8.611 8.042 7.104 1.00 0.00 H new ATOM 461 N GLY A 32 7.946 3.321 6.652 1.00 0.00 N ATOM 462 CA GLY A 32 7.614 2.003 7.263 1.00 0.00 C ATOM 463 C GLY A 32 6.876 1.138 6.239 1.00 0.00 C ATOM 464 O GLY A 32 5.670 0.995 6.287 1.00 0.00 O ATOM 0 H GLY A 32 7.149 3.842 6.286 1.00 0.00 H new ATOM 0 HA2 GLY A 32 8.525 1.502 7.589 1.00 0.00 H new ATOM 0 HA3 GLY A 32 6.994 2.146 8.148 1.00 0.00 H new ATOM 468 N GLY A 33 7.590 0.562 5.312 1.00 0.00 N ATOM 469 CA GLY A 33 6.928 -0.291 4.285 1.00 0.00 C ATOM 470 C GLY A 33 6.893 -1.743 4.765 1.00 0.00 C ATOM 471 O GLY A 33 7.913 -2.337 5.054 1.00 0.00 O ATOM 0 H GLY A 33 8.603 0.645 5.221 1.00 0.00 H new ATOM 0 HA2 GLY A 33 5.915 0.066 4.101 1.00 0.00 H new ATOM 0 HA3 GLY A 33 7.467 -0.223 3.340 1.00 0.00 H new ATOM 475 N HIS A 34 5.725 -2.319 4.852 1.00 0.00 N ATOM 476 CA HIS A 34 5.622 -3.734 5.311 1.00 0.00 C ATOM 477 C HIS A 34 4.294 -4.342 4.851 1.00 0.00 C ATOM 478 O HIS A 34 3.325 -3.645 4.624 1.00 0.00 O ATOM 479 CB HIS A 34 5.688 -3.663 6.839 1.00 0.00 C ATOM 480 CG HIS A 34 4.389 -3.133 7.383 1.00 0.00 C ATOM 481 ND1 HIS A 34 3.094 -3.574 7.263 1.00 0.00 N flip ATOM 482 CD2 HIS A 34 4.330 -2.002 8.181 1.00 0.00 C flip ATOM 483 CE1 HIS A 34 2.244 -2.732 7.974 1.00 0.00 C flip ATOM 484 NE2 HIS A 34 3.040 -1.803 8.507 1.00 0.00 N flip ATOM 0 H HIS A 34 4.837 -1.871 4.625 1.00 0.00 H new ATOM 0 HA HIS A 34 6.414 -4.361 4.902 1.00 0.00 H new ATOM 0 HB2 HIS A 34 5.888 -4.653 7.250 1.00 0.00 H new ATOM 0 HB3 HIS A 34 6.511 -3.018 7.147 1.00 0.00 H new ATOM 0 HD2 HIS A 34 5.167 -1.391 8.486 1.00 0.00 H new ATOM 0 HE1 HIS A 34 1.172 -2.813 8.073 1.00 0.00 H new ATOM 0 HE2 HIS A 34 2.710 -1.035 9.091 1.00 0.00 H new ATOM 492 N CYS A 35 4.242 -5.638 4.710 1.00 0.00 N ATOM 493 CA CYS A 35 2.977 -6.291 4.263 1.00 0.00 C ATOM 494 C CYS A 35 2.004 -6.423 5.439 1.00 0.00 C ATOM 495 O CYS A 35 2.387 -6.770 6.539 1.00 0.00 O ATOM 496 CB CYS A 35 3.408 -7.671 3.762 1.00 0.00 C ATOM 497 SG CYS A 35 1.951 -8.726 3.548 1.00 0.00 S ATOM 0 H CYS A 35 5.020 -6.274 4.885 1.00 0.00 H new ATOM 0 HA CYS A 35 2.462 -5.718 3.492 1.00 0.00 H new ATOM 0 HB2 CYS A 35 3.941 -7.575 2.816 1.00 0.00 H new ATOM 0 HB3 CYS A 35 4.098 -8.127 4.472 1.00 0.00 H new ATOM 502 N TYR A 36 0.747 -6.148 5.216 1.00 0.00 N ATOM 503 CA TYR A 36 -0.248 -6.258 6.322 1.00 0.00 C ATOM 504 C TYR A 36 -1.643 -6.550 5.760 1.00 0.00 C ATOM 505 O TYR A 36 -2.043 -6.006 4.750 1.00 0.00 O ATOM 506 CB TYR A 36 -0.225 -4.894 7.012 1.00 0.00 C ATOM 507 CG TYR A 36 -0.252 -5.087 8.510 1.00 0.00 C ATOM 508 CD1 TYR A 36 0.936 -5.339 9.207 1.00 0.00 C ATOM 509 CD2 TYR A 36 -1.467 -5.015 9.203 1.00 0.00 C ATOM 510 CE1 TYR A 36 0.910 -5.519 10.595 1.00 0.00 C ATOM 511 CE2 TYR A 36 -1.492 -5.194 10.592 1.00 0.00 C ATOM 512 CZ TYR A 36 -0.304 -5.446 11.288 1.00 0.00 C ATOM 513 OH TYR A 36 -0.329 -5.623 12.656 1.00 0.00 O ATOM 0 H TYR A 36 0.366 -5.852 4.317 1.00 0.00 H new ATOM 0 HA TYR A 36 -0.009 -7.069 7.009 1.00 0.00 H new ATOM 0 HB2 TYR A 36 0.669 -4.343 6.722 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -1.082 -4.300 6.696 1.00 0.00 H new ATOM 0 HD1 TYR A 36 1.873 -5.395 8.673 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -2.384 -4.822 8.667 1.00 0.00 H new ATOM 0 HE1 TYR A 36 1.827 -5.714 11.131 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -2.429 -5.138 11.126 1.00 0.00 H new ATOM 0 HH TYR A 36 -1.250 -5.540 12.980 1.00 0.00 H new ATOM 523 N ALA A 37 -2.386 -7.405 6.410 1.00 0.00 N ATOM 524 CA ALA A 37 -3.755 -7.732 5.917 1.00 0.00 C ATOM 525 C ALA A 37 -3.703 -8.156 4.448 1.00 0.00 C ATOM 526 O ALA A 37 -4.557 -7.802 3.660 1.00 0.00 O ATOM 527 CB ALA A 37 -4.550 -6.435 6.068 1.00 0.00 C ATOM 0 H ALA A 37 -2.104 -7.891 7.261 1.00 0.00 H new ATOM 0 HA ALA A 37 -4.205 -8.556 6.470 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -5.573 -6.593 5.725 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -4.561 -6.135 7.116 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -4.084 -5.651 5.471 1.00 0.00 H new ATOM 533 N MET A 38 -2.707 -8.909 4.071 1.00 0.00 N ATOM 534 CA MET A 38 -2.606 -9.348 2.650 1.00 0.00 C ATOM 535 C MET A 38 -2.526 -8.125 1.733 1.00 0.00 C ATOM 536 O MET A 38 -2.697 -8.223 0.534 1.00 0.00 O ATOM 537 CB MET A 38 -3.890 -10.135 2.387 1.00 0.00 C ATOM 538 CG MET A 38 -3.567 -11.377 1.552 1.00 0.00 C ATOM 539 SD MET A 38 -3.286 -10.891 -0.169 1.00 0.00 S ATOM 540 CE MET A 38 -3.200 -12.558 -0.870 1.00 0.00 C ATOM 0 H MET A 38 -1.961 -9.239 4.683 1.00 0.00 H new ATOM 0 HA MET A 38 -1.717 -9.949 2.461 1.00 0.00 H new ATOM 0 HB2 MET A 38 -4.349 -10.428 3.331 1.00 0.00 H new ATOM 0 HB3 MET A 38 -4.612 -9.509 1.862 1.00 0.00 H new ATOM 0 HG2 MET A 38 -2.683 -11.876 1.949 1.00 0.00 H new ATOM 0 HG3 MET A 38 -4.389 -12.091 1.610 1.00 0.00 H new ATOM 0 HE1 MET A 38 -3.028 -12.492 -1.944 1.00 0.00 H new ATOM 0 HE2 MET A 38 -2.381 -13.107 -0.404 1.00 0.00 H new ATOM 0 HE3 MET A 38 -4.139 -13.080 -0.684 1.00 0.00 H new ATOM 550 N SER A 39 -2.269 -6.972 2.289 1.00 0.00 N ATOM 551 CA SER A 39 -2.179 -5.741 1.454 1.00 0.00 C ATOM 552 C SER A 39 -0.924 -4.948 1.822 1.00 0.00 C ATOM 553 O SER A 39 -0.594 -4.792 2.981 1.00 0.00 O ATOM 554 CB SER A 39 -3.435 -4.940 1.794 1.00 0.00 C ATOM 555 OG SER A 39 -4.517 -5.399 0.995 1.00 0.00 O ATOM 0 H SER A 39 -2.117 -6.830 3.288 1.00 0.00 H new ATOM 0 HA SER A 39 -2.115 -5.966 0.389 1.00 0.00 H new ATOM 0 HB2 SER A 39 -3.676 -5.052 2.851 1.00 0.00 H new ATOM 0 HB3 SER A 39 -3.262 -3.878 1.617 1.00 0.00 H new ATOM 0 HG SER A 39 -5.233 -5.733 1.575 1.00 0.00 H new ATOM 561 N CYS A 40 -0.221 -4.446 0.845 1.00 0.00 N ATOM 562 CA CYS A 40 1.014 -3.666 1.141 1.00 0.00 C ATOM 563 C CYS A 40 0.665 -2.369 1.877 1.00 0.00 C ATOM 564 O CYS A 40 -0.250 -1.660 1.510 1.00 0.00 O ATOM 565 CB CYS A 40 1.623 -3.359 -0.228 1.00 0.00 C ATOM 566 SG CYS A 40 3.388 -3.008 -0.038 1.00 0.00 S ATOM 0 H CYS A 40 -0.448 -4.542 -0.145 1.00 0.00 H new ATOM 0 HA CYS A 40 1.703 -4.215 1.783 1.00 0.00 H new ATOM 0 HB2 CYS A 40 1.480 -4.205 -0.900 1.00 0.00 H new ATOM 0 HB3 CYS A 40 1.118 -2.505 -0.679 1.00 0.00 H new ATOM 571 N TYR A 41 1.395 -2.054 2.912 1.00 0.00 N ATOM 572 CA TYR A 41 1.116 -0.802 3.672 1.00 0.00 C ATOM 573 C TYR A 41 2.420 -0.032 3.892 1.00 0.00 C ATOM 574 O TYR A 41 3.378 -0.557 4.422 1.00 0.00 O ATOM 575 CB TYR A 41 0.534 -1.269 5.006 1.00 0.00 C ATOM 576 CG TYR A 41 0.231 -0.072 5.874 1.00 0.00 C ATOM 577 CD1 TYR A 41 -0.941 0.666 5.665 1.00 0.00 C ATOM 578 CD2 TYR A 41 1.120 0.300 6.890 1.00 0.00 C ATOM 579 CE1 TYR A 41 -1.224 1.775 6.471 1.00 0.00 C ATOM 580 CE2 TYR A 41 0.837 1.410 7.696 1.00 0.00 C ATOM 581 CZ TYR A 41 -0.336 2.147 7.487 1.00 0.00 C ATOM 582 OH TYR A 41 -0.616 3.240 8.281 1.00 0.00 O ATOM 0 H TYR A 41 2.174 -2.610 3.265 1.00 0.00 H new ATOM 0 HA TYR A 41 0.432 -0.136 3.146 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -0.375 -1.846 4.835 1.00 0.00 H new ATOM 0 HB3 TYR A 41 1.240 -1.928 5.511 1.00 0.00 H new ATOM 0 HD1 TYR A 41 -1.627 0.379 4.882 1.00 0.00 H new ATOM 0 HD2 TYR A 41 2.024 -0.269 7.052 1.00 0.00 H new ATOM 0 HE1 TYR A 41 -2.128 2.344 6.309 1.00 0.00 H new ATOM 0 HE2 TYR A 41 1.523 1.698 8.479 1.00 0.00 H new ATOM 0 HH TYR A 41 0.102 3.360 8.937 1.00 0.00 H new ATOM 592 N CYS A 42 2.467 1.205 3.483 1.00 0.00 N ATOM 593 CA CYS A 42 3.715 1.998 3.666 1.00 0.00 C ATOM 594 C CYS A 42 3.482 3.146 4.654 1.00 0.00 C ATOM 595 O CYS A 42 2.482 3.833 4.599 1.00 0.00 O ATOM 596 CB CYS A 42 4.047 2.547 2.278 1.00 0.00 C ATOM 597 SG CYS A 42 3.950 1.214 1.057 1.00 0.00 S ATOM 0 H CYS A 42 1.698 1.700 3.031 1.00 0.00 H new ATOM 0 HA CYS A 42 4.526 1.393 4.071 1.00 0.00 H new ATOM 0 HB2 CYS A 42 3.352 3.345 2.016 1.00 0.00 H new ATOM 0 HB3 CYS A 42 5.046 2.982 2.278 1.00 0.00 H new ATOM 602 N GLU A 43 4.404 3.361 5.553 1.00 0.00 N ATOM 603 CA GLU A 43 4.242 4.469 6.539 1.00 0.00 C ATOM 604 C GLU A 43 5.189 5.620 6.185 1.00 0.00 C ATOM 605 O GLU A 43 6.383 5.539 6.392 1.00 0.00 O ATOM 606 CB GLU A 43 4.611 3.855 7.894 1.00 0.00 C ATOM 607 CG GLU A 43 4.989 4.963 8.883 1.00 0.00 C ATOM 608 CD GLU A 43 4.980 4.406 10.307 1.00 0.00 C ATOM 609 OE1 GLU A 43 4.991 3.194 10.448 1.00 0.00 O ATOM 610 OE2 GLU A 43 4.961 5.200 11.233 1.00 0.00 O ATOM 0 H GLU A 43 5.262 2.818 5.648 1.00 0.00 H new ATOM 0 HA GLU A 43 3.232 4.878 6.547 1.00 0.00 H new ATOM 0 HB2 GLU A 43 3.771 3.279 8.283 1.00 0.00 H new ATOM 0 HB3 GLU A 43 5.444 3.162 7.774 1.00 0.00 H new ATOM 0 HG2 GLU A 43 5.976 5.357 8.642 1.00 0.00 H new ATOM 0 HG3 GLU A 43 4.286 5.792 8.802 1.00 0.00 H new ATOM 617 N GLY A 44 4.665 6.691 5.656 1.00 0.00 N ATOM 618 CA GLY A 44 5.538 7.843 5.292 1.00 0.00 C ATOM 619 C GLY A 44 5.138 8.389 3.918 1.00 0.00 C ATOM 620 O GLY A 44 5.697 9.355 3.440 1.00 0.00 O ATOM 0 H GLY A 44 3.672 6.819 5.460 1.00 0.00 H new ATOM 0 HA2 GLY A 44 5.451 8.628 6.044 1.00 0.00 H new ATOM 0 HA3 GLY A 44 6.582 7.529 5.278 1.00 0.00 H new ATOM 624 N LEU A 45 4.176 7.782 3.278 1.00 0.00 N ATOM 625 CA LEU A 45 3.749 8.276 1.938 1.00 0.00 C ATOM 626 C LEU A 45 3.533 9.791 1.983 1.00 0.00 C ATOM 627 O LEU A 45 3.405 10.369 3.044 1.00 0.00 O ATOM 628 CB LEU A 45 2.431 7.557 1.649 1.00 0.00 C ATOM 629 CG LEU A 45 2.715 6.131 1.177 1.00 0.00 C ATOM 630 CD1 LEU A 45 1.553 5.222 1.581 1.00 0.00 C ATOM 631 CD2 LEU A 45 2.863 6.120 -0.346 1.00 0.00 C ATOM 0 H LEU A 45 3.668 6.968 3.624 1.00 0.00 H new ATOM 0 HA LEU A 45 4.495 8.080 1.168 1.00 0.00 H new ATOM 0 HB2 LEU A 45 1.812 7.537 2.546 1.00 0.00 H new ATOM 0 HB3 LEU A 45 1.870 8.098 0.887 1.00 0.00 H new ATOM 0 HG LEU A 45 3.636 5.771 1.635 1.00 0.00 H new ATOM 0 HD11 LEU A 45 1.753 4.204 1.245 1.00 0.00 H new ATOM 0 HD12 LEU A 45 1.444 5.232 2.665 1.00 0.00 H new ATOM 0 HD13 LEU A 45 0.633 5.581 1.120 1.00 0.00 H new ATOM 0 HD21 LEU A 45 3.066 5.104 -0.685 1.00 0.00 H new ATOM 0 HD22 LEU A 45 1.941 6.478 -0.804 1.00 0.00 H new ATOM 0 HD23 LEU A 45 3.688 6.770 -0.636 1.00 0.00 H new ATOM 643 N PRO A 46 3.496 10.385 0.822 1.00 0.00 N ATOM 644 CA PRO A 46 3.291 11.851 0.723 1.00 0.00 C ATOM 645 C PRO A 46 1.843 12.211 1.069 1.00 0.00 C ATOM 646 O PRO A 46 0.920 11.488 0.752 1.00 0.00 O ATOM 647 CB PRO A 46 3.596 12.158 -0.740 1.00 0.00 C ATOM 648 CG PRO A 46 3.355 10.872 -1.466 1.00 0.00 C ATOM 649 CD PRO A 46 3.644 9.756 -0.495 1.00 0.00 C ATOM 0 HA PRO A 46 3.917 12.420 1.410 1.00 0.00 H new ATOM 0 HB2 PRO A 46 2.952 12.951 -1.119 1.00 0.00 H new ATOM 0 HB3 PRO A 46 4.625 12.495 -0.866 1.00 0.00 H new ATOM 0 HG2 PRO A 46 2.326 10.817 -1.821 1.00 0.00 H new ATOM 0 HG3 PRO A 46 3.999 10.797 -2.342 1.00 0.00 H new ATOM 0 HD2 PRO A 46 2.948 8.926 -0.622 1.00 0.00 H new ATOM 0 HD3 PRO A 46 4.648 9.355 -0.635 1.00 0.00 H new ATOM 657 N GLU A 47 1.640 13.324 1.719 1.00 0.00 N ATOM 658 CA GLU A 47 0.254 13.730 2.088 1.00 0.00 C ATOM 659 C GLU A 47 -0.690 13.547 0.897 1.00 0.00 C ATOM 660 O GLU A 47 -1.880 13.363 1.058 1.00 0.00 O ATOM 661 CB GLU A 47 0.361 15.207 2.466 1.00 0.00 C ATOM 662 CG GLU A 47 -0.943 15.662 3.127 1.00 0.00 C ATOM 663 CD GLU A 47 -0.948 17.187 3.250 1.00 0.00 C ATOM 664 OE1 GLU A 47 -0.223 17.696 4.089 1.00 0.00 O ATOM 665 OE2 GLU A 47 -1.677 17.820 2.504 1.00 0.00 O ATOM 0 H GLU A 47 2.374 13.970 2.011 1.00 0.00 H new ATOM 0 HA GLU A 47 -0.147 13.128 2.903 1.00 0.00 H new ATOM 0 HB2 GLU A 47 1.198 15.359 3.147 1.00 0.00 H new ATOM 0 HB3 GLU A 47 0.559 15.807 1.578 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -1.797 15.331 2.536 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -1.042 15.207 4.112 1.00 0.00 H new ATOM 672 N ASN A 48 -0.169 13.595 -0.299 1.00 0.00 N ATOM 673 CA ASN A 48 -1.038 13.423 -1.499 1.00 0.00 C ATOM 674 C ASN A 48 -0.713 12.100 -2.199 1.00 0.00 C ATOM 675 O ASN A 48 -0.822 11.981 -3.403 1.00 0.00 O ATOM 676 CB ASN A 48 -0.701 14.608 -2.406 1.00 0.00 C ATOM 677 CG ASN A 48 0.751 14.494 -2.872 1.00 0.00 C ATOM 678 OD1 ASN A 48 1.419 13.520 -2.586 1.00 0.00 O ATOM 679 ND2 ASN A 48 1.273 15.456 -3.584 1.00 0.00 N ATOM 0 H ASN A 48 0.820 13.746 -0.497 1.00 0.00 H new ATOM 0 HA ASN A 48 -2.097 13.396 -1.243 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -1.370 14.624 -3.266 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -0.850 15.545 -1.869 1.00 0.00 H new ATOM 0 HD21 ASN A 48 2.241 15.390 -3.900 1.00 0.00 H new ATOM 0 HD22 ASN A 48 0.713 16.274 -3.825 1.00 0.00 H new ATOM 686 N ALA A 49 -0.314 11.106 -1.452 1.00 0.00 N ATOM 687 CA ALA A 49 0.017 9.791 -2.073 1.00 0.00 C ATOM 688 C ALA A 49 -1.249 9.124 -2.614 1.00 0.00 C ATOM 689 O ALA A 49 -2.349 9.433 -2.202 1.00 0.00 O ATOM 690 CB ALA A 49 0.614 8.960 -0.938 1.00 0.00 C ATOM 0 H ALA A 49 -0.203 11.148 -0.439 1.00 0.00 H new ATOM 0 HA ALA A 49 0.704 9.893 -2.913 1.00 0.00 H new ATOM 0 HB1 ALA A 49 0.885 7.973 -1.313 1.00 0.00 H new ATOM 0 HB2 ALA A 49 1.503 9.458 -0.551 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -0.120 8.855 -0.139 1.00 0.00 H new ATOM 696 N LYS A 50 -1.100 8.210 -3.534 1.00 0.00 N ATOM 697 CA LYS A 50 -2.295 7.523 -4.102 1.00 0.00 C ATOM 698 C LYS A 50 -2.551 6.216 -3.344 1.00 0.00 C ATOM 699 O LYS A 50 -2.335 5.137 -3.857 1.00 0.00 O ATOM 700 CB LYS A 50 -1.928 7.240 -5.561 1.00 0.00 C ATOM 701 CG LYS A 50 -3.192 7.280 -6.423 1.00 0.00 C ATOM 702 CD LYS A 50 -3.163 6.132 -7.433 1.00 0.00 C ATOM 703 CE LYS A 50 -1.860 6.185 -8.235 1.00 0.00 C ATOM 704 NZ LYS A 50 -1.359 4.782 -8.255 1.00 0.00 N ATOM 0 H LYS A 50 -0.203 7.910 -3.917 1.00 0.00 H new ATOM 0 HA LYS A 50 -3.202 8.122 -4.022 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -1.209 7.979 -5.916 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -1.449 6.264 -5.644 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -4.077 7.200 -5.792 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -3.258 8.235 -6.945 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -3.244 5.176 -6.915 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -4.018 6.204 -8.105 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -2.034 6.556 -9.245 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -1.137 6.855 -7.769 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -0.467 4.739 -8.788 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -1.196 4.458 -7.280 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -2.064 4.168 -8.711 1.00 0.00 H new ATOM 718 N VAL A 51 -3.006 6.308 -2.124 1.00 0.00 N ATOM 719 CA VAL A 51 -3.270 5.072 -1.330 1.00 0.00 C ATOM 720 C VAL A 51 -4.738 5.011 -0.904 1.00 0.00 C ATOM 721 O VAL A 51 -5.489 5.949 -1.083 1.00 0.00 O ATOM 722 CB VAL A 51 -2.368 5.185 -0.101 1.00 0.00 C ATOM 723 CG1 VAL A 51 -0.905 5.121 -0.532 1.00 0.00 C ATOM 724 CG2 VAL A 51 -2.633 6.517 0.607 1.00 0.00 C ATOM 0 H VAL A 51 -3.206 7.184 -1.642 1.00 0.00 H new ATOM 0 HA VAL A 51 -3.068 4.169 -1.906 1.00 0.00 H new ATOM 0 HB VAL A 51 -2.581 4.362 0.581 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -0.263 5.202 0.345 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -0.715 4.173 -1.035 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -0.691 5.943 -1.215 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -1.990 6.598 1.483 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -2.421 7.340 -0.075 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -3.677 6.563 0.918 1.00 0.00 H new ATOM 734 N SER A 52 -5.149 3.912 -0.335 1.00 0.00 N ATOM 735 CA SER A 52 -6.564 3.786 0.111 1.00 0.00 C ATOM 736 C SER A 52 -6.717 4.352 1.524 1.00 0.00 C ATOM 737 O SER A 52 -5.900 4.112 2.392 1.00 0.00 O ATOM 738 CB SER A 52 -6.848 2.285 0.097 1.00 0.00 C ATOM 739 OG SER A 52 -8.180 2.053 0.539 1.00 0.00 O ATOM 0 H SER A 52 -4.565 3.095 -0.159 1.00 0.00 H new ATOM 0 HA SER A 52 -7.255 4.335 -0.529 1.00 0.00 H new ATOM 0 HB2 SER A 52 -6.712 1.887 -0.909 1.00 0.00 H new ATOM 0 HB3 SER A 52 -6.142 1.764 0.744 1.00 0.00 H new ATOM 0 HG SER A 52 -8.365 1.091 0.529 1.00 0.00 H new