USER MOD reduce.3.24.130724 H: found=0, std=0, add=496, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 485 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 5 THR OG1 : rot 180:sc=-0.00802 USER MOD Set 1.2: A 14 THR OG1 : rot 180:sc= -0.391 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= -0.02 X(o=-0.02,f=-0.31) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= -2.79 K(o=-2.8,f=-4.2!) USER MOD Single : A 17 HIS : no HD1:sc= -0.24 X(o=-0.24,f=-0.047) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 HIS : no HD1:sc= -3.51! C(o=-3.5!,f=-4.6!) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 CYS SG : rot 180:sc= -1.04 USER MOD Single : A 29 CYS SG : rot 180:sc= -1.34 USER MOD Single : A 30 HIS : no HD1:sc= -0.0021 X(o=-0.0021,f=0) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.00344) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 45 HIS : no HD1:sc= -0.206 X(o=-0.21,f=-0.038) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 CYS SG : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 THR OG1 : rot 53:sc= 0.975 USER MOD Single : A 52 CYS SG : rot -45:sc= 0.0515 USER MOD Single : A 53 HIS :FLIP no HD1:sc= -0.178 F(o=-0.96,f=-0.18) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 SER OG : rot 180:sc= -0.0039 USER MOD Single : A 56 ASN : amide:sc= 0 X(o=0,f=-0.076) USER MOD Single : A 57 ASN : amide:sc= -0.13 X(o=-0.13,f=-0.62) USER MOD Single : A 60 THR OG1 : rot 160:sc= -0.712 USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 CYS SG : rot 180:sc= 0 USER MOD Single : A 65 CYS SG : rot 180:sc= 0.0182 USER MOD Single : A 66 HIS : no HD1:sc= -0.148 X(o=-0.15,f=-0.053) USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 11 N ASP A 2 6.021 -6.651 9.035 1.00 10.00 N ATOM 12 CA ASP A 2 6.961 -5.555 8.875 1.00 10.00 C ATOM 13 C ASP A 2 7.087 -5.208 7.391 1.00 10.00 C ATOM 14 O ASP A 2 7.037 -4.037 7.017 1.00 10.00 O ATOM 15 CB ASP A 2 8.350 -5.940 9.390 1.00 10.00 C ATOM 16 CG ASP A 2 8.936 -7.212 8.775 1.00 10.00 C ATOM 17 OD1 ASP A 2 8.213 -8.232 8.780 1.00 10.00 O ATOM 18 OD2 ASP A 2 10.096 -7.137 8.313 1.00 10.00 O ATOM 0 HA ASP A 2 6.587 -4.705 9.446 1.00 10.00 H new ATOM 0 HB2 ASP A 2 9.034 -5.113 9.199 1.00 10.00 H new ATOM 0 HB3 ASP A 2 8.298 -6.067 10.471 1.00 10.00 H new ATOM 23 N VAL A 3 7.247 -6.247 6.584 1.00 10.00 N ATOM 24 CA VAL A 3 7.380 -6.066 5.149 1.00 10.00 C ATOM 25 C VAL A 3 6.471 -7.064 4.428 1.00 10.00 C ATOM 26 O VAL A 3 6.953 -8.005 3.799 1.00 10.00 O ATOM 27 CB VAL A 3 8.849 -6.191 4.739 1.00 10.00 C ATOM 28 CG1 VAL A 3 8.999 -6.147 3.217 1.00 10.00 C ATOM 29 CG2 VAL A 3 9.698 -5.107 5.406 1.00 10.00 C ATOM 0 H VAL A 3 7.287 -7.217 6.897 1.00 10.00 H new ATOM 0 HA VAL A 3 7.060 -5.065 4.859 1.00 10.00 H new ATOM 0 HB VAL A 3 9.212 -7.159 5.083 1.00 10.00 H new ATOM 0 HG11 VAL A 3 10.053 -6.238 2.952 1.00 10.00 H new ATOM 0 HG12 VAL A 3 8.441 -6.971 2.772 1.00 10.00 H new ATOM 0 HG13 VAL A 3 8.611 -5.201 2.840 1.00 10.00 H new ATOM 0 HG21 VAL A 3 10.738 -5.218 5.098 1.00 10.00 H new ATOM 0 HG22 VAL A 3 9.334 -4.124 5.107 1.00 10.00 H new ATOM 0 HG23 VAL A 3 9.628 -5.205 6.489 1.00 10.00 H new ATOM 39 N VAL A 4 5.173 -6.824 4.543 1.00 10.00 N ATOM 40 CA VAL A 4 4.193 -7.690 3.910 1.00 10.00 C ATOM 41 C VAL A 4 4.522 -7.822 2.421 1.00 10.00 C ATOM 42 O VAL A 4 4.976 -6.866 1.795 1.00 10.00 O ATOM 43 CB VAL A 4 2.782 -7.158 4.165 1.00 10.00 C ATOM 44 CG1 VAL A 4 1.747 -7.935 3.350 1.00 10.00 C ATOM 45 CG2 VAL A 4 2.444 -7.194 5.657 1.00 10.00 C ATOM 0 H VAL A 4 4.777 -6.042 5.065 1.00 10.00 H new ATOM 0 HA VAL A 4 4.232 -8.690 4.342 1.00 10.00 H new ATOM 0 HB VAL A 4 2.752 -6.118 3.839 1.00 10.00 H new ATOM 0 HG11 VAL A 4 0.752 -7.536 3.550 1.00 10.00 H new ATOM 0 HG12 VAL A 4 1.971 -7.835 2.288 1.00 10.00 H new ATOM 0 HG13 VAL A 4 1.779 -8.988 3.630 1.00 10.00 H new ATOM 0 HG21 VAL A 4 1.435 -6.810 5.811 1.00 10.00 H new ATOM 0 HG22 VAL A 4 2.501 -8.221 6.018 1.00 10.00 H new ATOM 0 HG23 VAL A 4 3.155 -6.576 6.206 1.00 10.00 H new ATOM 55 N THR A 5 4.280 -9.015 1.898 1.00 10.00 N ATOM 56 CA THR A 5 4.544 -9.285 0.495 1.00 10.00 C ATOM 57 C THR A 5 3.389 -10.075 -0.123 1.00 10.00 C ATOM 58 O THR A 5 2.795 -10.929 0.533 1.00 10.00 O ATOM 59 CB THR A 5 5.892 -10.002 0.397 1.00 10.00 C ATOM 60 OG1 THR A 5 6.840 -9.016 0.795 1.00 10.00 O ATOM 61 CG2 THR A 5 6.278 -10.330 -1.047 1.00 10.00 C ATOM 0 H THR A 5 3.904 -9.806 2.421 1.00 10.00 H new ATOM 0 HA THR A 5 4.608 -8.361 -0.080 1.00 10.00 H new ATOM 0 HB THR A 5 5.856 -10.922 0.980 1.00 10.00 H new ATOM 0 HG1 THR A 5 7.742 -9.397 0.762 1.00 10.00 H new ATOM 0 HG21 THR A 5 7.242 -10.838 -1.059 1.00 10.00 H new ATOM 0 HG22 THR A 5 5.521 -10.978 -1.488 1.00 10.00 H new ATOM 0 HG23 THR A 5 6.346 -9.408 -1.624 1.00 10.00 H new ATOM 69 N TYR A 6 3.105 -9.761 -1.379 1.00 10.00 N ATOM 70 CA TYR A 6 2.032 -10.431 -2.093 1.00 10.00 C ATOM 71 C TYR A 6 2.461 -10.789 -3.518 1.00 10.00 C ATOM 72 O TYR A 6 2.695 -9.904 -4.340 1.00 10.00 O ATOM 73 CB TYR A 6 0.878 -9.429 -2.157 1.00 10.00 C ATOM 74 CG TYR A 6 -0.116 -9.550 -1.000 1.00 10.00 C ATOM 75 CD1 TYR A 6 0.296 -9.297 0.293 1.00 10.00 C ATOM 76 CD2 TYR A 6 -1.425 -9.911 -1.249 1.00 10.00 C ATOM 77 CE1 TYR A 6 -0.639 -9.411 1.382 1.00 10.00 C ATOM 78 CE2 TYR A 6 -2.360 -10.024 -0.160 1.00 10.00 C ATOM 79 CZ TYR A 6 -1.921 -9.769 1.102 1.00 10.00 C ATOM 80 OH TYR A 6 -2.804 -9.876 2.130 1.00 10.00 O ATOM 0 H TYR A 6 3.600 -9.052 -1.920 1.00 10.00 H new ATOM 0 HA TYR A 6 1.755 -11.356 -1.588 1.00 10.00 H new ATOM 0 HB2 TYR A 6 1.288 -8.419 -2.167 1.00 10.00 H new ATOM 0 HB3 TYR A 6 0.344 -9.565 -3.097 1.00 10.00 H new ATOM 0 HD1 TYR A 6 1.320 -9.014 0.488 1.00 10.00 H new ATOM 0 HD2 TYR A 6 -1.748 -10.109 -2.261 1.00 10.00 H new ATOM 0 HE1 TYR A 6 -0.329 -9.217 2.398 1.00 10.00 H new ATOM 0 HE2 TYR A 6 -3.387 -10.305 -0.341 1.00 10.00 H new ATOM 0 HH TYR A 6 -3.682 -10.138 1.781 1.00 10.00 H new ATOM 90 N GLU A 7 2.550 -12.087 -3.766 1.00 10.00 N ATOM 91 CA GLU A 7 2.947 -12.572 -5.077 1.00 10.00 C ATOM 92 C GLU A 7 1.731 -12.651 -6.004 1.00 10.00 C ATOM 93 O GLU A 7 0.814 -13.434 -5.766 1.00 10.00 O ATOM 94 CB GLU A 7 3.644 -13.930 -4.972 1.00 10.00 C ATOM 95 CG GLU A 7 4.909 -13.832 -4.116 1.00 10.00 C ATOM 96 CD GLU A 7 4.817 -14.748 -2.895 1.00 10.00 C ATOM 97 OE1 GLU A 7 4.830 -15.980 -3.107 1.00 10.00 O ATOM 98 OE2 GLU A 7 4.735 -14.197 -1.776 1.00 10.00 O ATOM 0 H GLU A 7 2.354 -12.818 -3.082 1.00 10.00 H new ATOM 0 HA GLU A 7 3.660 -11.866 -5.503 1.00 10.00 H new ATOM 0 HB2 GLU A 7 2.962 -14.660 -4.537 1.00 10.00 H new ATOM 0 HB3 GLU A 7 3.902 -14.289 -5.969 1.00 10.00 H new ATOM 0 HG2 GLU A 7 5.779 -14.104 -4.714 1.00 10.00 H new ATOM 0 HG3 GLU A 7 5.054 -12.801 -3.792 1.00 10.00 H new ATOM 105 N ASN A 8 1.765 -11.827 -7.042 1.00 10.00 N ATOM 106 CA ASN A 8 0.677 -11.794 -8.005 1.00 10.00 C ATOM 107 C ASN A 8 1.067 -12.615 -9.236 1.00 10.00 C ATOM 108 O ASN A 8 2.192 -13.102 -9.331 1.00 10.00 O ATOM 109 CB ASN A 8 0.391 -10.362 -8.463 1.00 10.00 C ATOM 110 CG ASN A 8 -0.244 -9.543 -7.337 1.00 10.00 C ATOM 111 OD1 ASN A 8 -1.165 -9.976 -6.664 1.00 10.00 O ATOM 112 ND2 ASN A 8 0.297 -8.340 -7.172 1.00 10.00 N ATOM 0 H ASN A 8 2.528 -11.178 -7.237 1.00 10.00 H new ATOM 0 HA ASN A 8 -0.212 -12.204 -7.525 1.00 10.00 H new ATOM 0 HB2 ASN A 8 1.318 -9.887 -8.785 1.00 10.00 H new ATOM 0 HB3 ASN A 8 -0.275 -10.378 -9.326 1.00 10.00 H new ATOM 0 HD21 ASN A 8 -0.057 -7.717 -6.447 1.00 10.00 H new ATOM 0 HD22 ASN A 8 1.066 -8.040 -7.771 1.00 10.00 H new ATOM 119 N LYS A 9 0.115 -12.742 -10.149 1.00 10.00 N ATOM 120 CA LYS A 9 0.344 -13.495 -11.370 1.00 10.00 C ATOM 121 C LYS A 9 1.002 -12.585 -12.409 1.00 10.00 C ATOM 122 O LYS A 9 1.745 -13.056 -13.270 1.00 10.00 O ATOM 123 CB LYS A 9 -0.956 -14.141 -11.853 1.00 10.00 C ATOM 124 CG LYS A 9 -0.929 -15.655 -11.638 1.00 10.00 C ATOM 125 CD LYS A 9 -2.333 -16.252 -11.760 1.00 10.00 C ATOM 126 CE LYS A 9 -3.021 -16.318 -10.396 1.00 10.00 C ATOM 127 NZ LYS A 9 -3.265 -17.725 -10.006 1.00 10.00 N ATOM 0 H LYS A 9 -0.817 -12.336 -10.067 1.00 10.00 H new ATOM 0 HA LYS A 9 1.033 -14.319 -11.186 1.00 10.00 H new ATOM 0 HB2 LYS A 9 -1.802 -13.709 -11.318 1.00 10.00 H new ATOM 0 HB3 LYS A 9 -1.103 -13.923 -12.911 1.00 10.00 H new ATOM 0 HG2 LYS A 9 -0.268 -16.118 -12.371 1.00 10.00 H new ATOM 0 HG3 LYS A 9 -0.519 -15.879 -10.653 1.00 10.00 H new ATOM 0 HD2 LYS A 9 -2.930 -15.649 -12.444 1.00 10.00 H new ATOM 0 HD3 LYS A 9 -2.271 -17.252 -12.189 1.00 10.00 H new ATOM 0 HE2 LYS A 9 -2.401 -15.829 -9.645 1.00 10.00 H new ATOM 0 HE3 LYS A 9 -3.966 -15.775 -10.432 1.00 10.00 H new ATOM 0 HZ1 LYS A 9 -3.733 -17.752 -9.077 1.00 10.00 H new ATOM 0 HZ2 LYS A 9 -3.875 -18.181 -10.714 1.00 10.00 H new ATOM 0 HZ3 LYS A 9 -2.359 -18.232 -9.952 1.00 10.00 H new ATOM 141 N LYS A 10 0.706 -11.299 -12.295 1.00 10.00 N ATOM 142 CA LYS A 10 1.260 -10.319 -13.214 1.00 10.00 C ATOM 143 C LYS A 10 2.040 -9.267 -12.422 1.00 10.00 C ATOM 144 O LYS A 10 1.653 -8.101 -12.384 1.00 10.00 O ATOM 145 CB LYS A 10 0.159 -9.731 -14.098 1.00 10.00 C ATOM 146 CG LYS A 10 -1.103 -9.441 -13.282 1.00 10.00 C ATOM 147 CD LYS A 10 -2.151 -8.718 -14.131 1.00 10.00 C ATOM 148 CE LYS A 10 -3.074 -9.717 -14.830 1.00 10.00 C ATOM 149 NZ LYS A 10 -3.634 -9.128 -16.067 1.00 10.00 N ATOM 0 H LYS A 10 0.090 -10.913 -11.580 1.00 10.00 H new ATOM 0 HA LYS A 10 1.966 -10.793 -13.896 1.00 10.00 H new ATOM 0 HB2 LYS A 10 0.514 -8.812 -14.564 1.00 10.00 H new ATOM 0 HB3 LYS A 10 -0.076 -10.427 -14.903 1.00 10.00 H new ATOM 0 HG2 LYS A 10 -1.518 -10.375 -12.903 1.00 10.00 H new ATOM 0 HG3 LYS A 10 -0.848 -8.831 -12.415 1.00 10.00 H new ATOM 0 HD2 LYS A 10 -2.740 -8.053 -13.499 1.00 10.00 H new ATOM 0 HD3 LYS A 10 -1.655 -8.094 -14.874 1.00 10.00 H new ATOM 0 HE2 LYS A 10 -2.521 -10.625 -15.071 1.00 10.00 H new ATOM 0 HE3 LYS A 10 -3.883 -10.005 -14.159 1.00 10.00 H new ATOM 0 HZ1 LYS A 10 -4.258 -9.820 -16.529 1.00 10.00 H new ATOM 0 HZ2 LYS A 10 -4.179 -8.274 -15.829 1.00 10.00 H new ATOM 0 HZ3 LYS A 10 -2.859 -8.876 -16.713 1.00 10.00 H new ATOM 163 N GLY A 11 3.125 -9.718 -11.810 1.00 10.00 N ATOM 164 CA GLY A 11 3.963 -8.831 -11.021 1.00 10.00 C ATOM 165 C GLY A 11 3.846 -9.149 -9.529 1.00 10.00 C ATOM 166 O GLY A 11 3.466 -10.257 -9.155 1.00 10.00 O ATOM 0 H GLY A 11 3.443 -10.686 -11.845 1.00 10.00 H new ATOM 0 HA2 GLY A 11 5.002 -8.930 -11.337 1.00 10.00 H new ATOM 0 HA3 GLY A 11 3.672 -7.796 -11.200 1.00 10.00 H new ATOM 170 N ASN A 12 4.180 -8.156 -8.718 1.00 10.00 N ATOM 171 CA ASN A 12 4.118 -8.316 -7.275 1.00 10.00 C ATOM 172 C ASN A 12 3.875 -6.952 -6.625 1.00 10.00 C ATOM 173 O ASN A 12 4.190 -5.917 -7.210 1.00 10.00 O ATOM 174 CB ASN A 12 5.432 -8.875 -6.725 1.00 10.00 C ATOM 175 CG ASN A 12 5.854 -10.132 -7.487 1.00 10.00 C ATOM 176 OD1 ASN A 12 6.204 -10.093 -8.655 1.00 10.00 O ATOM 177 ND2 ASN A 12 5.803 -11.247 -6.763 1.00 10.00 N ATOM 0 H ASN A 12 4.494 -7.238 -9.032 1.00 10.00 H new ATOM 0 HA ASN A 12 3.308 -9.009 -7.047 1.00 10.00 H new ATOM 0 HB2 ASN A 12 6.214 -8.119 -6.802 1.00 10.00 H new ATOM 0 HB3 ASN A 12 5.317 -9.108 -5.666 1.00 10.00 H new ATOM 0 HD21 ASN A 12 6.066 -12.139 -7.181 1.00 10.00 H new ATOM 0 HD22 ASN A 12 5.501 -11.210 -5.790 1.00 10.00 H new ATOM 184 N VAL A 13 3.317 -6.996 -5.424 1.00 10.00 N ATOM 185 CA VAL A 13 3.028 -5.776 -4.688 1.00 10.00 C ATOM 186 C VAL A 13 3.622 -5.882 -3.282 1.00 10.00 C ATOM 187 O VAL A 13 2.888 -5.934 -2.297 1.00 10.00 O ATOM 188 CB VAL A 13 1.521 -5.513 -4.683 1.00 10.00 C ATOM 189 CG1 VAL A 13 0.764 -6.673 -4.032 1.00 10.00 C ATOM 190 CG2 VAL A 13 1.199 -4.189 -3.988 1.00 10.00 C ATOM 0 H VAL A 13 3.057 -7.857 -4.942 1.00 10.00 H new ATOM 0 HA VAL A 13 3.492 -4.917 -5.173 1.00 10.00 H new ATOM 0 HB VAL A 13 1.190 -5.437 -5.719 1.00 10.00 H new ATOM 0 HG11 VAL A 13 -0.305 -6.461 -4.041 1.00 10.00 H new ATOM 0 HG12 VAL A 13 0.957 -7.591 -4.588 1.00 10.00 H new ATOM 0 HG13 VAL A 13 1.101 -6.795 -3.002 1.00 10.00 H new ATOM 0 HG21 VAL A 13 0.121 -4.026 -3.998 1.00 10.00 H new ATOM 0 HG22 VAL A 13 1.551 -4.224 -2.957 1.00 10.00 H new ATOM 0 HG23 VAL A 13 1.695 -3.372 -4.513 1.00 10.00 H new ATOM 200 N THR A 14 4.946 -5.909 -3.234 1.00 10.00 N ATOM 201 CA THR A 14 5.647 -6.007 -1.965 1.00 10.00 C ATOM 202 C THR A 14 5.266 -4.839 -1.054 1.00 10.00 C ATOM 203 O THR A 14 5.800 -3.740 -1.192 1.00 10.00 O ATOM 204 CB THR A 14 7.146 -6.085 -2.258 1.00 10.00 C ATOM 205 OG1 THR A 14 7.382 -7.471 -2.495 1.00 10.00 O ATOM 206 CG2 THR A 14 8.000 -5.767 -1.029 1.00 10.00 C ATOM 0 H THR A 14 5.552 -5.865 -4.054 1.00 10.00 H new ATOM 0 HA THR A 14 5.360 -6.908 -1.423 1.00 10.00 H new ATOM 0 HB THR A 14 7.395 -5.393 -3.062 1.00 10.00 H new ATOM 0 HG1 THR A 14 8.331 -7.612 -2.695 1.00 10.00 H new ATOM 0 HG21 THR A 14 9.056 -5.837 -1.292 1.00 10.00 H new ATOM 0 HG22 THR A 14 7.778 -4.758 -0.683 1.00 10.00 H new ATOM 0 HG23 THR A 14 7.776 -6.480 -0.236 1.00 10.00 H new ATOM 214 N PHE A 15 4.345 -5.117 -0.143 1.00 10.00 N ATOM 215 CA PHE A 15 3.886 -4.102 0.791 1.00 10.00 C ATOM 216 C PHE A 15 4.943 -3.825 1.862 1.00 10.00 C ATOM 217 O PHE A 15 6.002 -4.450 1.870 1.00 10.00 O ATOM 218 CB PHE A 15 2.626 -4.651 1.464 1.00 10.00 C ATOM 219 CG PHE A 15 1.433 -4.808 0.519 1.00 10.00 C ATOM 220 CD1 PHE A 15 0.831 -3.706 -0.004 1.00 10.00 C ATOM 221 CD2 PHE A 15 0.975 -6.048 0.202 1.00 10.00 C ATOM 222 CE1 PHE A 15 -0.276 -3.851 -0.880 1.00 10.00 C ATOM 223 CE2 PHE A 15 -0.132 -6.193 -0.675 1.00 10.00 C ATOM 224 CZ PHE A 15 -0.735 -5.092 -1.197 1.00 10.00 C ATOM 0 H PHE A 15 3.904 -6.030 -0.031 1.00 10.00 H new ATOM 0 HA PHE A 15 3.691 -3.169 0.262 1.00 10.00 H new ATOM 0 HB2 PHE A 15 2.856 -5.620 1.906 1.00 10.00 H new ATOM 0 HB3 PHE A 15 2.344 -3.987 2.281 1.00 10.00 H new ATOM 0 HD1 PHE A 15 1.195 -2.721 0.247 1.00 10.00 H new ATOM 0 HD2 PHE A 15 1.453 -6.923 0.617 1.00 10.00 H new ATOM 0 HE1 PHE A 15 -0.754 -2.976 -1.295 1.00 10.00 H new ATOM 0 HE2 PHE A 15 -0.495 -7.178 -0.928 1.00 10.00 H new ATOM 0 HZ PHE A 15 -1.578 -5.202 -1.863 1.00 10.00 H new ATOM 234 N ASP A 16 4.618 -2.887 2.739 1.00 10.00 N ATOM 235 CA ASP A 16 5.526 -2.519 3.812 1.00 10.00 C ATOM 236 C ASP A 16 4.715 -2.122 5.047 1.00 10.00 C ATOM 237 O ASP A 16 3.756 -1.357 4.946 1.00 10.00 O ATOM 238 CB ASP A 16 6.395 -1.324 3.413 1.00 10.00 C ATOM 239 CG ASP A 16 7.684 -1.682 2.672 1.00 10.00 C ATOM 240 OD1 ASP A 16 8.507 -2.401 3.280 1.00 10.00 O ATOM 241 OD2 ASP A 16 7.818 -1.229 1.515 1.00 10.00 O ATOM 0 H ASP A 16 3.738 -2.371 2.729 1.00 10.00 H new ATOM 0 HA ASP A 16 6.166 -3.376 4.021 1.00 10.00 H new ATOM 0 HB2 ASP A 16 5.804 -0.658 2.783 1.00 10.00 H new ATOM 0 HB3 ASP A 16 6.654 -0.765 4.313 1.00 10.00 H new ATOM 246 N HIS A 17 5.129 -2.658 6.186 1.00 10.00 N ATOM 247 CA HIS A 17 4.453 -2.369 7.439 1.00 10.00 C ATOM 248 C HIS A 17 5.352 -1.499 8.319 1.00 10.00 C ATOM 249 O HIS A 17 4.976 -0.388 8.689 1.00 10.00 O ATOM 250 CB HIS A 17 4.018 -3.662 8.132 1.00 10.00 C ATOM 251 CG HIS A 17 2.571 -3.671 8.564 1.00 10.00 C ATOM 252 ND1 HIS A 17 2.157 -4.163 9.790 1.00 10.00 N ATOM 253 CD2 HIS A 17 1.446 -3.242 7.922 1.00 10.00 C ATOM 254 CE1 HIS A 17 0.841 -4.032 9.871 1.00 10.00 C ATOM 255 NE2 HIS A 17 0.403 -3.461 8.712 1.00 10.00 N ATOM 0 H HIS A 17 5.925 -3.291 6.267 1.00 10.00 H new ATOM 0 HA HIS A 17 3.541 -1.805 7.242 1.00 10.00 H new ATOM 0 HB2 HIS A 17 4.190 -4.500 7.456 1.00 10.00 H new ATOM 0 HB3 HIS A 17 4.648 -3.823 9.006 1.00 10.00 H new ATOM 0 HD2 HIS A 17 1.411 -2.799 6.938 1.00 10.00 H new ATOM 0 HE1 HIS A 17 0.224 -4.326 10.707 1.00 10.00 H new ATOM 0 HE2 HIS A 17 -0.567 -3.239 8.489 1.00 10.00 H new ATOM 263 N LYS A 18 6.523 -2.036 8.627 1.00 10.00 N ATOM 264 CA LYS A 18 7.479 -1.322 9.457 1.00 10.00 C ATOM 265 C LYS A 18 8.220 -0.292 8.602 1.00 10.00 C ATOM 266 O LYS A 18 8.302 0.879 8.967 1.00 10.00 O ATOM 267 CB LYS A 18 8.405 -2.306 10.175 1.00 10.00 C ATOM 268 CG LYS A 18 8.674 -1.856 11.612 1.00 10.00 C ATOM 269 CD LYS A 18 10.040 -2.348 12.094 1.00 10.00 C ATOM 270 CE LYS A 18 11.149 -1.379 11.680 1.00 10.00 C ATOM 271 NZ LYS A 18 12.411 -1.705 12.382 1.00 10.00 N ATOM 0 H LYS A 18 6.832 -2.957 8.317 1.00 10.00 H new ATOM 0 HA LYS A 18 6.964 -0.772 10.245 1.00 10.00 H new ATOM 0 HB2 LYS A 18 7.954 -3.298 10.179 1.00 10.00 H new ATOM 0 HB3 LYS A 18 9.347 -2.386 9.633 1.00 10.00 H new ATOM 0 HG2 LYS A 18 8.634 -0.768 11.670 1.00 10.00 H new ATOM 0 HG3 LYS A 18 7.893 -2.239 12.269 1.00 10.00 H new ATOM 0 HD2 LYS A 18 10.031 -2.453 13.179 1.00 10.00 H new ATOM 0 HD3 LYS A 18 10.242 -3.336 11.680 1.00 10.00 H new ATOM 0 HE2 LYS A 18 11.302 -1.431 10.602 1.00 10.00 H new ATOM 0 HE3 LYS A 18 10.851 -0.356 11.911 1.00 10.00 H new ATOM 0 HZ1 LYS A 18 13.153 -1.038 12.090 1.00 10.00 H new ATOM 0 HZ2 LYS A 18 12.266 -1.633 13.409 1.00 10.00 H new ATOM 0 HZ3 LYS A 18 12.702 -2.674 12.141 1.00 10.00 H new ATOM 285 N ALA A 19 8.740 -0.767 7.479 1.00 10.00 N ATOM 286 CA ALA A 19 9.472 0.098 6.569 1.00 10.00 C ATOM 287 C ALA A 19 8.579 1.271 6.159 1.00 10.00 C ATOM 288 O ALA A 19 9.074 2.352 5.844 1.00 10.00 O ATOM 289 CB ALA A 19 9.954 -0.716 5.367 1.00 10.00 C ATOM 0 H ALA A 19 8.669 -1.739 7.179 1.00 10.00 H new ATOM 0 HA ALA A 19 10.355 0.510 7.058 1.00 10.00 H new ATOM 0 HB1 ALA A 19 10.503 -0.067 4.685 1.00 10.00 H new ATOM 0 HB2 ALA A 19 10.608 -1.518 5.709 1.00 10.00 H new ATOM 0 HB3 ALA A 19 9.095 -1.144 4.849 1.00 10.00 H new ATOM 295 N HIS A 20 7.279 1.018 6.176 1.00 10.00 N ATOM 296 CA HIS A 20 6.312 2.039 5.810 1.00 10.00 C ATOM 297 C HIS A 20 5.925 2.847 7.049 1.00 10.00 C ATOM 298 O HIS A 20 5.975 4.076 7.034 1.00 10.00 O ATOM 299 CB HIS A 20 5.104 1.417 5.106 1.00 10.00 C ATOM 300 CG HIS A 20 5.075 1.649 3.615 1.00 10.00 C ATOM 301 ND1 HIS A 20 6.211 1.598 2.826 1.00 10.00 N ATOM 302 CD2 HIS A 20 4.037 1.933 2.777 1.00 10.00 C ATOM 303 CE1 HIS A 20 5.861 1.843 1.572 1.00 10.00 C ATOM 304 NE2 HIS A 20 4.513 2.051 1.543 1.00 10.00 N ATOM 0 H HIS A 20 6.872 0.120 6.438 1.00 10.00 H new ATOM 0 HA HIS A 20 6.760 2.729 5.095 1.00 10.00 H new ATOM 0 HB2 HIS A 20 5.099 0.344 5.296 1.00 10.00 H new ATOM 0 HB3 HIS A 20 4.192 1.823 5.544 1.00 10.00 H new ATOM 0 HD2 HIS A 20 3.003 2.043 3.068 1.00 10.00 H new ATOM 0 HE1 HIS A 20 6.526 1.873 0.722 1.00 10.00 H new ATOM 0 HE2 HIS A 20 3.962 2.262 0.711 1.00 10.00 H new ATOM 312 N ALA A 21 5.547 2.124 8.094 1.00 10.00 N ATOM 313 CA ALA A 21 5.151 2.759 9.339 1.00 10.00 C ATOM 314 C ALA A 21 6.080 3.941 9.622 1.00 10.00 C ATOM 315 O ALA A 21 5.673 4.919 10.247 1.00 10.00 O ATOM 316 CB ALA A 21 5.164 1.724 10.466 1.00 10.00 C ATOM 0 H ALA A 21 5.507 1.105 8.103 1.00 10.00 H new ATOM 0 HA ALA A 21 4.136 3.149 9.265 1.00 10.00 H new ATOM 0 HB1 ALA A 21 4.867 2.200 11.401 1.00 10.00 H new ATOM 0 HB2 ALA A 21 4.466 0.921 10.230 1.00 10.00 H new ATOM 0 HB3 ALA A 21 6.168 1.313 10.571 1.00 10.00 H new ATOM 322 N GLU A 22 7.311 3.812 9.149 1.00 10.00 N ATOM 323 CA GLU A 22 8.301 4.857 9.343 1.00 10.00 C ATOM 324 C GLU A 22 7.746 6.207 8.884 1.00 10.00 C ATOM 325 O GLU A 22 7.710 7.163 9.656 1.00 10.00 O ATOM 326 CB GLU A 22 9.603 4.522 8.612 1.00 10.00 C ATOM 327 CG GLU A 22 10.198 3.210 9.125 1.00 10.00 C ATOM 328 CD GLU A 22 11.636 3.411 9.607 1.00 10.00 C ATOM 329 OE1 GLU A 22 12.378 4.124 8.897 1.00 10.00 O ATOM 330 OE2 GLU A 22 11.961 2.848 10.675 1.00 10.00 O ATOM 0 H GLU A 22 7.645 2.999 8.632 1.00 10.00 H new ATOM 0 HA GLU A 22 8.527 4.922 10.407 1.00 10.00 H new ATOM 0 HB2 GLU A 22 9.414 4.445 7.541 1.00 10.00 H new ATOM 0 HB3 GLU A 22 10.321 5.330 8.752 1.00 10.00 H new ATOM 0 HG2 GLU A 22 9.588 2.825 9.942 1.00 10.00 H new ATOM 0 HG3 GLU A 22 10.178 2.463 8.332 1.00 10.00 H new ATOM 337 N LYS A 23 7.325 6.241 7.628 1.00 10.00 N ATOM 338 CA LYS A 23 6.773 7.457 7.056 1.00 10.00 C ATOM 339 C LYS A 23 5.278 7.532 7.374 1.00 10.00 C ATOM 340 O LYS A 23 4.786 8.568 7.818 1.00 10.00 O ATOM 341 CB LYS A 23 7.088 7.538 5.561 1.00 10.00 C ATOM 342 CG LYS A 23 8.576 7.807 5.328 1.00 10.00 C ATOM 343 CD LYS A 23 8.876 9.307 5.370 1.00 10.00 C ATOM 344 CE LYS A 23 8.512 9.975 4.042 1.00 10.00 C ATOM 345 NZ LYS A 23 7.433 10.968 4.241 1.00 10.00 N ATOM 0 H LYS A 23 7.355 5.445 6.990 1.00 10.00 H new ATOM 0 HA LYS A 23 7.240 8.334 7.504 1.00 10.00 H new ATOM 0 HB2 LYS A 23 6.803 6.605 5.075 1.00 10.00 H new ATOM 0 HB3 LYS A 23 6.496 8.330 5.103 1.00 10.00 H new ATOM 0 HG2 LYS A 23 9.165 7.293 6.088 1.00 10.00 H new ATOM 0 HG3 LYS A 23 8.876 7.400 4.363 1.00 10.00 H new ATOM 0 HD2 LYS A 23 8.315 9.771 6.181 1.00 10.00 H new ATOM 0 HD3 LYS A 23 9.933 9.464 5.583 1.00 10.00 H new ATOM 0 HE2 LYS A 23 9.391 10.463 3.621 1.00 10.00 H new ATOM 0 HE3 LYS A 23 8.192 9.220 3.324 1.00 10.00 H new ATOM 0 HZ1 LYS A 23 7.198 11.412 3.331 1.00 10.00 H new ATOM 0 HZ2 LYS A 23 6.590 10.493 4.623 1.00 10.00 H new ATOM 0 HZ3 LYS A 23 7.752 11.698 4.910 1.00 10.00 H new ATOM 359 N LEU A 24 4.598 6.421 7.135 1.00 10.00 N ATOM 360 CA LEU A 24 3.170 6.347 7.390 1.00 10.00 C ATOM 361 C LEU A 24 2.909 6.598 8.877 1.00 10.00 C ATOM 362 O LEU A 24 2.929 7.741 9.331 1.00 10.00 O ATOM 363 CB LEU A 24 2.602 5.022 6.881 1.00 10.00 C ATOM 364 CG LEU A 24 2.556 4.851 5.361 1.00 10.00 C ATOM 365 CD1 LEU A 24 3.935 4.488 4.808 1.00 10.00 C ATOM 366 CD2 LEU A 24 1.489 3.832 4.955 1.00 10.00 C ATOM 0 H LEU A 24 5.010 5.564 6.767 1.00 10.00 H new ATOM 0 HA LEU A 24 2.643 7.125 6.837 1.00 10.00 H new ATOM 0 HB2 LEU A 24 3.196 4.210 7.300 1.00 10.00 H new ATOM 0 HB3 LEU A 24 1.590 4.910 7.270 1.00 10.00 H new ATOM 0 HG LEU A 24 2.273 5.806 4.919 1.00 10.00 H new ATOM 0 HD11 LEU A 24 3.874 4.372 3.726 1.00 10.00 H new ATOM 0 HD12 LEU A 24 4.644 5.280 5.049 1.00 10.00 H new ATOM 0 HD13 LEU A 24 4.271 3.552 5.255 1.00 10.00 H new ATOM 0 HD21 LEU A 24 1.478 3.730 3.870 1.00 10.00 H new ATOM 0 HD22 LEU A 24 1.716 2.867 5.408 1.00 10.00 H new ATOM 0 HD23 LEU A 24 0.512 4.172 5.298 1.00 10.00 H new ATOM 378 N GLY A 25 2.670 5.510 9.594 1.00 10.00 N ATOM 379 CA GLY A 25 2.405 5.596 11.020 1.00 10.00 C ATOM 380 C GLY A 25 1.119 4.853 11.386 1.00 10.00 C ATOM 381 O GLY A 25 0.383 5.278 12.276 1.00 10.00 O ATOM 0 H GLY A 25 2.654 4.564 9.214 1.00 10.00 H new ATOM 0 HA2 GLY A 25 3.243 5.174 11.575 1.00 10.00 H new ATOM 0 HA3 GLY A 25 2.321 6.642 11.315 1.00 10.00 H new ATOM 385 N CYS A 26 0.886 3.756 10.680 1.00 10.00 N ATOM 386 CA CYS A 26 -0.299 2.950 10.918 1.00 10.00 C ATOM 387 C CYS A 26 -1.529 3.788 10.567 1.00 10.00 C ATOM 388 O CYS A 26 -2.146 3.585 9.522 1.00 10.00 O ATOM 389 CB CYS A 26 -0.351 2.434 12.358 1.00 10.00 C ATOM 390 SG CYS A 26 1.269 2.358 13.206 1.00 10.00 S ATOM 0 H CYS A 26 1.498 3.407 9.943 1.00 10.00 H new ATOM 0 HA CYS A 26 -0.273 2.064 10.284 1.00 10.00 H new ATOM 0 HB2 CYS A 26 -1.017 3.075 12.935 1.00 10.00 H new ATOM 0 HB3 CYS A 26 -0.791 1.437 12.356 1.00 10.00 H new ATOM 0 HG CYS A 26 1.105 1.910 14.415 1.00 10.00 H new ATOM 395 N ASP A 27 -1.850 4.712 11.461 1.00 10.00 N ATOM 396 CA ASP A 27 -2.996 5.583 11.258 1.00 10.00 C ATOM 397 C ASP A 27 -3.072 5.984 9.784 1.00 10.00 C ATOM 398 O ASP A 27 -4.160 6.197 9.250 1.00 10.00 O ATOM 399 CB ASP A 27 -2.871 6.861 12.090 1.00 10.00 C ATOM 400 CG ASP A 27 -4.191 7.583 12.368 1.00 10.00 C ATOM 401 OD1 ASP A 27 -5.096 7.460 11.515 1.00 10.00 O ATOM 402 OD2 ASP A 27 -4.265 8.242 13.428 1.00 10.00 O ATOM 0 H ASP A 27 -1.337 4.877 12.327 1.00 10.00 H new ATOM 0 HA ASP A 27 -3.890 5.040 11.564 1.00 10.00 H new ATOM 0 HB2 ASP A 27 -2.403 6.612 13.042 1.00 10.00 H new ATOM 0 HB3 ASP A 27 -2.200 7.548 11.575 1.00 10.00 H new ATOM 407 N ALA A 28 -1.903 6.075 9.167 1.00 10.00 N ATOM 408 CA ALA A 28 -1.824 6.447 7.765 1.00 10.00 C ATOM 409 C ALA A 28 -2.822 5.610 6.962 1.00 10.00 C ATOM 410 O ALA A 28 -3.444 6.109 6.026 1.00 10.00 O ATOM 411 CB ALA A 28 -0.386 6.271 7.270 1.00 10.00 C ATOM 0 H ALA A 28 -1.003 5.897 9.613 1.00 10.00 H new ATOM 0 HA ALA A 28 -2.090 7.496 7.631 1.00 10.00 H new ATOM 0 HB1 ALA A 28 -0.327 6.550 6.218 1.00 10.00 H new ATOM 0 HB2 ALA A 28 0.280 6.908 7.853 1.00 10.00 H new ATOM 0 HB3 ALA A 28 -0.086 5.230 7.387 1.00 10.00 H new ATOM 417 N CYS A 29 -2.945 4.352 7.359 1.00 10.00 N ATOM 418 CA CYS A 29 -3.858 3.441 6.689 1.00 10.00 C ATOM 419 C CYS A 29 -5.009 3.125 7.645 1.00 10.00 C ATOM 420 O CYS A 29 -6.172 3.368 7.324 1.00 10.00 O ATOM 421 CB CYS A 29 -3.145 2.173 6.214 1.00 10.00 C ATOM 422 SG CYS A 29 -1.399 2.413 5.721 1.00 10.00 S ATOM 0 H CYS A 29 -2.428 3.942 8.136 1.00 10.00 H new ATOM 0 HA CYS A 29 -4.254 3.914 5.790 1.00 10.00 H new ATOM 0 HB2 CYS A 29 -3.184 1.431 7.011 1.00 10.00 H new ATOM 0 HB3 CYS A 29 -3.693 1.760 5.367 1.00 10.00 H new ATOM 0 HG CYS A 29 -0.896 1.277 5.340 1.00 10.00 H new ATOM 427 N HIS A 30 -4.646 2.587 8.800 1.00 10.00 N ATOM 428 CA HIS A 30 -5.635 2.234 9.805 1.00 10.00 C ATOM 429 C HIS A 30 -6.113 3.499 10.520 1.00 10.00 C ATOM 430 O HIS A 30 -5.582 4.585 10.291 1.00 10.00 O ATOM 431 CB HIS A 30 -5.080 1.183 10.768 1.00 10.00 C ATOM 432 CG HIS A 30 -4.385 0.030 10.084 1.00 10.00 C ATOM 433 ND1 HIS A 30 -5.048 -1.122 9.697 1.00 10.00 N ATOM 434 CD2 HIS A 30 -3.081 -0.137 9.721 1.00 10.00 C ATOM 435 CE1 HIS A 30 -4.173 -1.938 9.129 1.00 10.00 C ATOM 436 NE2 HIS A 30 -2.954 -1.326 9.145 1.00 10.00 N ATOM 0 H HIS A 30 -3.681 2.387 9.063 1.00 10.00 H new ATOM 0 HA HIS A 30 -6.502 1.780 9.324 1.00 10.00 H new ATOM 0 HB2 HIS A 30 -4.379 1.664 11.450 1.00 10.00 H new ATOM 0 HB3 HIS A 30 -5.897 0.793 11.375 1.00 10.00 H new ATOM 0 HD2 HIS A 30 -2.286 0.577 9.876 1.00 10.00 H new ATOM 0 HE1 HIS A 30 -4.387 -2.916 8.724 1.00 10.00 H new ATOM 0 HE2 HIS A 30 -2.088 -1.718 8.775 1.00 10.00 H new ATOM 444 N GLU A 31 -7.112 3.317 11.372 1.00 10.00 N ATOM 445 CA GLU A 31 -7.668 4.430 12.122 1.00 10.00 C ATOM 446 C GLU A 31 -8.229 3.942 13.459 1.00 10.00 C ATOM 447 O GLU A 31 -9.392 3.551 13.542 1.00 10.00 O ATOM 448 CB GLU A 31 -8.741 5.157 11.309 1.00 10.00 C ATOM 449 CG GLU A 31 -8.219 6.497 10.786 1.00 10.00 C ATOM 450 CD GLU A 31 -9.004 7.664 11.387 1.00 10.00 C ATOM 451 OE1 GLU A 31 -10.124 7.912 10.890 1.00 10.00 O ATOM 452 OE2 GLU A 31 -8.467 8.283 12.332 1.00 10.00 O ATOM 0 H GLU A 31 -7.550 2.415 11.559 1.00 10.00 H new ATOM 0 HA GLU A 31 -6.868 5.142 12.325 1.00 10.00 H new ATOM 0 HB2 GLU A 31 -9.053 4.533 10.472 1.00 10.00 H new ATOM 0 HB3 GLU A 31 -9.622 5.323 11.929 1.00 10.00 H new ATOM 0 HG2 GLU A 31 -7.162 6.600 11.032 1.00 10.00 H new ATOM 0 HG3 GLU A 31 -8.298 6.523 9.699 1.00 10.00 H new ATOM 459 N GLY A 32 -7.376 3.980 14.472 1.00 10.00 N ATOM 460 CA GLY A 32 -7.772 3.546 15.801 1.00 10.00 C ATOM 461 C GLY A 32 -8.138 2.060 15.806 1.00 10.00 C ATOM 462 O GLY A 32 -9.219 1.682 15.358 1.00 10.00 O ATOM 0 H GLY A 32 -6.412 4.305 14.399 1.00 10.00 H new ATOM 0 HA2 GLY A 32 -6.959 3.726 16.504 1.00 10.00 H new ATOM 0 HA3 GLY A 32 -8.624 4.135 16.141 1.00 10.00 H new ATOM 466 N THR A 33 -7.215 1.258 16.317 1.00 10.00 N ATOM 467 CA THR A 33 -7.428 -0.178 16.387 1.00 10.00 C ATOM 468 C THR A 33 -7.459 -0.781 14.981 1.00 10.00 C ATOM 469 O THR A 33 -8.445 -0.634 14.260 1.00 10.00 O ATOM 470 CB THR A 33 -8.709 -0.428 17.184 1.00 10.00 C ATOM 471 OG1 THR A 33 -8.470 0.210 18.435 1.00 10.00 O ATOM 472 CG2 THR A 33 -8.893 -1.903 17.548 1.00 10.00 C ATOM 0 H THR A 33 -6.319 1.575 16.686 1.00 10.00 H new ATOM 0 HA THR A 33 -6.606 -0.675 16.902 1.00 10.00 H new ATOM 0 HB THR A 33 -9.568 -0.086 16.607 1.00 10.00 H new ATOM 0 HG1 THR A 33 -9.253 0.098 19.014 1.00 10.00 H new ATOM 0 HG21 THR A 33 -9.817 -2.026 18.113 1.00 10.00 H new ATOM 0 HG22 THR A 33 -8.943 -2.499 16.637 1.00 10.00 H new ATOM 0 HG23 THR A 33 -8.050 -2.236 18.154 1.00 10.00 H new ATOM 480 N PRO A 34 -6.339 -1.464 14.624 1.00 10.00 N ATOM 481 CA PRO A 34 -6.229 -2.090 13.317 1.00 10.00 C ATOM 482 C PRO A 34 -7.072 -3.366 13.247 1.00 10.00 C ATOM 483 O PRO A 34 -7.829 -3.665 14.170 1.00 10.00 O ATOM 484 CB PRO A 34 -4.743 -2.349 13.129 1.00 10.00 C ATOM 485 CG PRO A 34 -4.130 -2.287 14.518 1.00 10.00 C ATOM 486 CD PRO A 34 -5.152 -1.659 15.451 1.00 10.00 C ATOM 0 HA PRO A 34 -6.615 -1.460 12.515 1.00 10.00 H new ATOM 0 HB2 PRO A 34 -4.571 -3.322 12.669 1.00 10.00 H new ATOM 0 HB3 PRO A 34 -4.297 -1.603 12.471 1.00 10.00 H new ATOM 0 HG2 PRO A 34 -3.862 -3.286 14.862 1.00 10.00 H new ATOM 0 HG3 PRO A 34 -3.213 -1.698 14.505 1.00 10.00 H new ATOM 0 HD2 PRO A 34 -5.364 -2.308 16.301 1.00 10.00 H new ATOM 0 HD3 PRO A 34 -4.791 -0.713 15.855 1.00 10.00 H new ATOM 494 N ALA A 35 -6.912 -4.083 12.145 1.00 10.00 N ATOM 495 CA ALA A 35 -7.649 -5.319 11.943 1.00 10.00 C ATOM 496 C ALA A 35 -7.394 -5.833 10.525 1.00 10.00 C ATOM 497 O ALA A 35 -6.962 -6.970 10.342 1.00 10.00 O ATOM 498 CB ALA A 35 -9.135 -5.078 12.217 1.00 10.00 C ATOM 0 H ALA A 35 -6.283 -3.832 11.382 1.00 10.00 H new ATOM 0 HA ALA A 35 -7.309 -6.087 12.638 1.00 10.00 H new ATOM 0 HB1 ALA A 35 -9.688 -6.005 12.065 1.00 10.00 H new ATOM 0 HB2 ALA A 35 -9.265 -4.742 13.246 1.00 10.00 H new ATOM 0 HB3 ALA A 35 -9.512 -4.315 11.535 1.00 10.00 H new ATOM 504 N LYS A 36 -7.672 -4.972 9.558 1.00 10.00 N ATOM 505 CA LYS A 36 -7.478 -5.325 8.162 1.00 10.00 C ATOM 506 C LYS A 36 -7.824 -4.121 7.283 1.00 10.00 C ATOM 507 O LYS A 36 -8.336 -3.116 7.773 1.00 10.00 O ATOM 508 CB LYS A 36 -8.268 -6.588 7.814 1.00 10.00 C ATOM 509 CG LYS A 36 -9.728 -6.252 7.500 1.00 10.00 C ATOM 510 CD LYS A 36 -10.138 -6.814 6.137 1.00 10.00 C ATOM 511 CE LYS A 36 -11.186 -7.918 6.291 1.00 10.00 C ATOM 512 NZ LYS A 36 -12.493 -7.342 6.676 1.00 10.00 N ATOM 0 H LYS A 36 -8.030 -4.030 9.714 1.00 10.00 H new ATOM 0 HA LYS A 36 -6.433 -5.569 7.972 1.00 10.00 H new ATOM 0 HB2 LYS A 36 -7.812 -7.082 6.956 1.00 10.00 H new ATOM 0 HB3 LYS A 36 -8.224 -7.290 8.647 1.00 10.00 H new ATOM 0 HG2 LYS A 36 -10.374 -6.662 8.276 1.00 10.00 H new ATOM 0 HG3 LYS A 36 -9.866 -5.171 7.508 1.00 10.00 H new ATOM 0 HD2 LYS A 36 -10.537 -6.013 5.515 1.00 10.00 H new ATOM 0 HD3 LYS A 36 -9.261 -7.209 5.624 1.00 10.00 H new ATOM 0 HE2 LYS A 36 -11.285 -8.466 5.354 1.00 10.00 H new ATOM 0 HE3 LYS A 36 -10.861 -8.634 7.046 1.00 10.00 H new ATOM 0 HZ1 LYS A 36 -13.208 -8.096 6.710 1.00 10.00 H new ATOM 0 HZ2 LYS A 36 -12.414 -6.897 7.613 1.00 10.00 H new ATOM 0 HZ3 LYS A 36 -12.777 -6.627 5.976 1.00 10.00 H new ATOM 526 N ILE A 37 -7.531 -4.263 5.998 1.00 10.00 N ATOM 527 CA ILE A 37 -7.804 -3.200 5.046 1.00 10.00 C ATOM 528 C ILE A 37 -8.495 -3.790 3.815 1.00 10.00 C ATOM 529 O ILE A 37 -8.687 -3.098 2.816 1.00 10.00 O ATOM 530 CB ILE A 37 -6.524 -2.428 4.723 1.00 10.00 C ATOM 531 CG1 ILE A 37 -6.014 -1.672 5.952 1.00 10.00 C ATOM 532 CG2 ILE A 37 -6.731 -1.500 3.524 1.00 10.00 C ATOM 533 CD1 ILE A 37 -4.781 -0.835 5.608 1.00 10.00 C ATOM 0 H ILE A 37 -7.107 -5.098 5.594 1.00 10.00 H new ATOM 0 HA ILE A 37 -8.488 -2.469 5.476 1.00 10.00 H new ATOM 0 HB ILE A 37 -5.753 -3.147 4.445 1.00 10.00 H new ATOM 0 HG12 ILE A 37 -6.801 -1.024 6.338 1.00 10.00 H new ATOM 0 HG13 ILE A 37 -5.768 -2.380 6.743 1.00 10.00 H new ATOM 0 HG21 ILE A 37 -5.806 -0.963 3.316 1.00 10.00 H new ATOM 0 HG22 ILE A 37 -7.013 -2.090 2.652 1.00 10.00 H new ATOM 0 HG23 ILE A 37 -7.522 -0.785 3.750 1.00 10.00 H new ATOM 0 HD11 ILE A 37 -4.439 -0.308 6.499 1.00 10.00 H new ATOM 0 HD12 ILE A 37 -3.987 -1.488 5.246 1.00 10.00 H new ATOM 0 HD13 ILE A 37 -5.037 -0.111 4.834 1.00 10.00 H new ATOM 545 N ALA A 38 -8.849 -5.062 3.926 1.00 10.00 N ATOM 546 CA ALA A 38 -9.514 -5.752 2.834 1.00 10.00 C ATOM 547 C ALA A 38 -8.885 -5.323 1.507 1.00 10.00 C ATOM 548 O ALA A 38 -9.353 -4.381 0.870 1.00 10.00 O ATOM 549 CB ALA A 38 -11.015 -5.465 2.888 1.00 10.00 C ATOM 0 H ALA A 38 -8.688 -5.633 4.756 1.00 10.00 H new ATOM 0 HA ALA A 38 -9.385 -6.830 2.926 1.00 10.00 H new ATOM 0 HB1 ALA A 38 -11.514 -5.983 2.069 1.00 10.00 H new ATOM 0 HB2 ALA A 38 -11.418 -5.815 3.838 1.00 10.00 H new ATOM 0 HB3 ALA A 38 -11.184 -4.392 2.796 1.00 10.00 H new ATOM 555 N ILE A 39 -7.833 -6.035 1.130 1.00 10.00 N ATOM 556 CA ILE A 39 -7.135 -5.739 -0.110 1.00 10.00 C ATOM 557 C ILE A 39 -7.138 -6.983 -1.001 1.00 10.00 C ATOM 558 O ILE A 39 -7.025 -8.105 -0.508 1.00 10.00 O ATOM 559 CB ILE A 39 -5.735 -5.194 0.180 1.00 10.00 C ATOM 560 CG1 ILE A 39 -5.810 -3.861 0.928 1.00 10.00 C ATOM 561 CG2 ILE A 39 -4.912 -5.086 -1.105 1.00 10.00 C ATOM 562 CD1 ILE A 39 -6.058 -2.703 -0.040 1.00 10.00 C ATOM 0 H ILE A 39 -7.447 -6.816 1.661 1.00 10.00 H new ATOM 0 HA ILE A 39 -7.651 -4.951 -0.659 1.00 10.00 H new ATOM 0 HB ILE A 39 -5.221 -5.900 0.832 1.00 10.00 H new ATOM 0 HG12 ILE A 39 -6.610 -3.899 1.667 1.00 10.00 H new ATOM 0 HG13 ILE A 39 -4.881 -3.692 1.472 1.00 10.00 H new ATOM 0 HG21 ILE A 39 -3.921 -4.696 -0.871 1.00 10.00 H new ATOM 0 HG22 ILE A 39 -4.816 -6.072 -1.559 1.00 10.00 H new ATOM 0 HG23 ILE A 39 -5.412 -4.413 -1.802 1.00 10.00 H new ATOM 0 HD11 ILE A 39 -6.107 -1.767 0.517 1.00 10.00 H new ATOM 0 HD12 ILE A 39 -5.244 -2.653 -0.763 1.00 10.00 H new ATOM 0 HD13 ILE A 39 -7.000 -2.863 -0.565 1.00 10.00 H new ATOM 574 N ASP A 40 -7.269 -6.743 -2.297 1.00 10.00 N ATOM 575 CA ASP A 40 -7.288 -7.830 -3.262 1.00 10.00 C ATOM 576 C ASP A 40 -7.253 -7.250 -4.677 1.00 10.00 C ATOM 577 O ASP A 40 -6.280 -7.440 -5.406 1.00 10.00 O ATOM 578 CB ASP A 40 -8.562 -8.665 -3.124 1.00 10.00 C ATOM 579 CG ASP A 40 -8.534 -10.012 -3.849 1.00 10.00 C ATOM 580 OD1 ASP A 40 -7.415 -10.440 -4.208 1.00 10.00 O ATOM 581 OD2 ASP A 40 -9.631 -10.584 -4.027 1.00 10.00 O ATOM 0 H ASP A 40 -7.363 -5.812 -2.702 1.00 10.00 H new ATOM 0 HA ASP A 40 -6.420 -8.463 -3.076 1.00 10.00 H new ATOM 0 HB2 ASP A 40 -8.749 -8.843 -2.065 1.00 10.00 H new ATOM 0 HB3 ASP A 40 -9.403 -8.083 -3.502 1.00 10.00 H new ATOM 586 N LYS A 41 -8.326 -6.555 -5.025 1.00 10.00 N ATOM 587 CA LYS A 41 -8.430 -5.947 -6.340 1.00 10.00 C ATOM 588 C LYS A 41 -9.716 -5.122 -6.416 1.00 10.00 C ATOM 589 O LYS A 41 -10.721 -5.581 -6.956 1.00 10.00 O ATOM 590 CB LYS A 41 -8.317 -7.011 -7.433 1.00 10.00 C ATOM 591 CG LYS A 41 -8.121 -6.368 -8.807 1.00 10.00 C ATOM 592 CD LYS A 41 -8.809 -7.188 -9.900 1.00 10.00 C ATOM 593 CE LYS A 41 -10.124 -6.536 -10.330 1.00 10.00 C ATOM 594 NZ LYS A 41 -11.276 -7.365 -9.908 1.00 10.00 N ATOM 0 H LYS A 41 -9.131 -6.400 -4.419 1.00 10.00 H new ATOM 0 HA LYS A 41 -7.600 -5.261 -6.508 1.00 10.00 H new ATOM 0 HB2 LYS A 41 -7.479 -7.674 -7.215 1.00 10.00 H new ATOM 0 HB3 LYS A 41 -9.217 -7.626 -7.441 1.00 10.00 H new ATOM 0 HG2 LYS A 41 -8.524 -5.355 -8.799 1.00 10.00 H new ATOM 0 HG3 LYS A 41 -7.056 -6.286 -9.025 1.00 10.00 H new ATOM 0 HD2 LYS A 41 -8.147 -7.281 -10.761 1.00 10.00 H new ATOM 0 HD3 LYS A 41 -9.002 -8.197 -9.535 1.00 10.00 H new ATOM 0 HE2 LYS A 41 -10.204 -5.541 -9.891 1.00 10.00 H new ATOM 0 HE3 LYS A 41 -10.137 -6.409 -11.412 1.00 10.00 H new ATOM 0 HZ1 LYS A 41 -12.161 -6.908 -10.208 1.00 10.00 H new ATOM 0 HZ2 LYS A 41 -11.206 -8.305 -10.347 1.00 10.00 H new ATOM 0 HZ3 LYS A 41 -11.271 -7.465 -8.873 1.00 10.00 H new ATOM 608 N LYS A 42 -9.642 -3.918 -5.866 1.00 10.00 N ATOM 609 CA LYS A 42 -10.788 -3.025 -5.864 1.00 10.00 C ATOM 610 C LYS A 42 -10.474 -1.801 -5.002 1.00 10.00 C ATOM 611 O LYS A 42 -10.667 -0.666 -5.435 1.00 10.00 O ATOM 612 CB LYS A 42 -12.051 -3.774 -5.432 1.00 10.00 C ATOM 613 CG LYS A 42 -11.737 -4.785 -4.327 1.00 10.00 C ATOM 614 CD LYS A 42 -12.702 -4.626 -3.150 1.00 10.00 C ATOM 615 CE LYS A 42 -12.555 -5.784 -2.161 1.00 10.00 C ATOM 616 NZ LYS A 42 -13.637 -5.745 -1.152 1.00 10.00 N ATOM 0 H LYS A 42 -8.806 -3.541 -5.419 1.00 10.00 H new ATOM 0 HA LYS A 42 -10.990 -2.662 -6.872 1.00 10.00 H new ATOM 0 HB2 LYS A 42 -12.797 -3.063 -5.078 1.00 10.00 H new ATOM 0 HB3 LYS A 42 -12.484 -4.289 -6.289 1.00 10.00 H new ATOM 0 HG2 LYS A 42 -11.806 -5.797 -4.725 1.00 10.00 H new ATOM 0 HG3 LYS A 42 -10.712 -4.647 -3.983 1.00 10.00 H new ATOM 0 HD2 LYS A 42 -12.508 -3.682 -2.641 1.00 10.00 H new ATOM 0 HD3 LYS A 42 -13.727 -4.585 -3.518 1.00 10.00 H new ATOM 0 HE2 LYS A 42 -12.583 -6.733 -2.696 1.00 10.00 H new ATOM 0 HE3 LYS A 42 -11.586 -5.726 -1.666 1.00 10.00 H new ATOM 0 HZ1 LYS A 42 -13.522 -6.538 -0.489 1.00 10.00 H new ATOM 0 HZ2 LYS A 42 -13.592 -4.847 -0.629 1.00 10.00 H new ATOM 0 HZ3 LYS A 42 -14.558 -5.823 -1.628 1.00 10.00 H new ATOM 630 N SER A 43 -9.994 -2.073 -3.797 1.00 10.00 N ATOM 631 CA SER A 43 -9.651 -1.008 -2.870 1.00 10.00 C ATOM 632 C SER A 43 -8.174 -0.641 -3.019 1.00 10.00 C ATOM 633 O SER A 43 -7.821 0.538 -3.026 1.00 10.00 O ATOM 634 CB SER A 43 -9.954 -1.415 -1.427 1.00 10.00 C ATOM 635 OG SER A 43 -10.598 -0.371 -0.701 1.00 10.00 O ATOM 0 H SER A 43 -9.835 -3.016 -3.441 1.00 10.00 H new ATOM 0 HA SER A 43 -10.261 -0.137 -3.109 1.00 10.00 H new ATOM 0 HB2 SER A 43 -10.588 -2.302 -1.426 1.00 10.00 H new ATOM 0 HB3 SER A 43 -9.026 -1.687 -0.925 1.00 10.00 H new ATOM 0 HG SER A 43 -10.776 -0.671 0.215 1.00 10.00 H new ATOM 641 N ALA A 44 -7.349 -1.671 -3.133 1.00 10.00 N ATOM 642 CA ALA A 44 -5.918 -1.472 -3.282 1.00 10.00 C ATOM 643 C ALA A 44 -5.654 -0.585 -4.500 1.00 10.00 C ATOM 644 O ALA A 44 -4.576 -0.008 -4.631 1.00 10.00 O ATOM 645 CB ALA A 44 -5.221 -2.830 -3.387 1.00 10.00 C ATOM 0 H ALA A 44 -7.645 -2.647 -3.125 1.00 10.00 H new ATOM 0 HA ALA A 44 -5.509 -0.963 -2.409 1.00 10.00 H new ATOM 0 HB1 ALA A 44 -4.147 -2.680 -3.499 1.00 10.00 H new ATOM 0 HB2 ALA A 44 -5.414 -3.409 -2.484 1.00 10.00 H new ATOM 0 HB3 ALA A 44 -5.604 -3.370 -4.253 1.00 10.00 H new ATOM 651 N HIS A 45 -6.658 -0.505 -5.362 1.00 10.00 N ATOM 652 CA HIS A 45 -6.548 0.302 -6.565 1.00 10.00 C ATOM 653 C HIS A 45 -7.262 1.639 -6.354 1.00 10.00 C ATOM 654 O HIS A 45 -7.362 2.446 -7.277 1.00 10.00 O ATOM 655 CB HIS A 45 -7.071 -0.463 -7.782 1.00 10.00 C ATOM 656 CG HIS A 45 -6.044 -1.361 -8.431 1.00 10.00 C ATOM 657 ND1 HIS A 45 -6.289 -2.057 -9.602 1.00 10.00 N ATOM 658 CD2 HIS A 45 -4.767 -1.667 -8.061 1.00 10.00 C ATOM 659 CE1 HIS A 45 -5.203 -2.749 -9.912 1.00 10.00 C ATOM 660 NE2 HIS A 45 -4.261 -2.506 -8.956 1.00 10.00 N ATOM 0 H HIS A 45 -7.551 -0.986 -5.251 1.00 10.00 H new ATOM 0 HA HIS A 45 -5.499 0.518 -6.767 1.00 10.00 H new ATOM 0 HB2 HIS A 45 -7.927 -1.066 -7.479 1.00 10.00 H new ATOM 0 HB3 HIS A 45 -7.432 0.253 -8.521 1.00 10.00 H new ATOM 0 HD2 HIS A 45 -4.255 -1.290 -7.188 1.00 10.00 H new ATOM 0 HE1 HIS A 45 -5.084 -3.393 -10.771 1.00 10.00 H new ATOM 0 HE2 HIS A 45 -3.322 -2.904 -8.933 1.00 10.00 H new ATOM 668 N LYS A 46 -7.740 1.831 -5.133 1.00 10.00 N ATOM 669 CA LYS A 46 -8.442 3.056 -4.789 1.00 10.00 C ATOM 670 C LYS A 46 -7.610 3.848 -3.778 1.00 10.00 C ATOM 671 O LYS A 46 -6.415 3.603 -3.624 1.00 10.00 O ATOM 672 CB LYS A 46 -9.860 2.744 -4.308 1.00 10.00 C ATOM 673 CG LYS A 46 -10.902 3.238 -5.314 1.00 10.00 C ATOM 674 CD LYS A 46 -11.570 4.524 -4.823 1.00 10.00 C ATOM 675 CE LYS A 46 -11.394 5.655 -5.839 1.00 10.00 C ATOM 676 NZ LYS A 46 -12.029 6.898 -5.346 1.00 10.00 N ATOM 0 H LYS A 46 -7.655 1.159 -4.370 1.00 10.00 H new ATOM 0 HA LYS A 46 -8.561 3.687 -5.670 1.00 10.00 H new ATOM 0 HB2 LYS A 46 -9.970 1.669 -4.163 1.00 10.00 H new ATOM 0 HB3 LYS A 46 -10.032 3.215 -3.340 1.00 10.00 H new ATOM 0 HG2 LYS A 46 -10.426 3.416 -6.278 1.00 10.00 H new ATOM 0 HG3 LYS A 46 -11.657 2.468 -5.469 1.00 10.00 H new ATOM 0 HD2 LYS A 46 -12.632 4.345 -4.653 1.00 10.00 H new ATOM 0 HD3 LYS A 46 -11.139 4.819 -3.866 1.00 10.00 H new ATOM 0 HE2 LYS A 46 -10.333 5.828 -6.019 1.00 10.00 H new ATOM 0 HE3 LYS A 46 -11.836 5.367 -6.793 1.00 10.00 H new ATOM 0 HZ1 LYS A 46 -11.900 7.655 -6.047 1.00 10.00 H new ATOM 0 HZ2 LYS A 46 -13.045 6.733 -5.197 1.00 10.00 H new ATOM 0 HZ3 LYS A 46 -11.588 7.180 -4.447 1.00 10.00 H new ATOM 690 N ASP A 47 -8.276 4.783 -3.116 1.00 10.00 N ATOM 691 CA ASP A 47 -7.613 5.613 -2.124 1.00 10.00 C ATOM 692 C ASP A 47 -6.660 4.748 -1.297 1.00 10.00 C ATOM 693 O ASP A 47 -5.647 5.237 -0.798 1.00 10.00 O ATOM 694 CB ASP A 47 -8.627 6.246 -1.169 1.00 10.00 C ATOM 695 CG ASP A 47 -9.283 7.530 -1.681 1.00 10.00 C ATOM 696 OD1 ASP A 47 -8.652 8.188 -2.536 1.00 10.00 O ATOM 697 OD2 ASP A 47 -10.401 7.825 -1.205 1.00 10.00 O ATOM 0 H ASP A 47 -9.267 4.984 -3.247 1.00 10.00 H new ATOM 0 HA ASP A 47 -7.073 6.400 -2.649 1.00 10.00 H new ATOM 0 HB2 ASP A 47 -9.408 5.516 -0.957 1.00 10.00 H new ATOM 0 HB3 ASP A 47 -8.128 6.462 -0.224 1.00 10.00 H new ATOM 702 N ALA A 48 -7.018 3.479 -1.175 1.00 10.00 N ATOM 703 CA ALA A 48 -6.207 2.541 -0.417 1.00 10.00 C ATOM 704 C ALA A 48 -4.727 2.825 -0.680 1.00 10.00 C ATOM 705 O ALA A 48 -3.985 3.171 0.238 1.00 10.00 O ATOM 706 CB ALA A 48 -6.602 1.110 -0.786 1.00 10.00 C ATOM 0 H ALA A 48 -7.860 3.078 -1.589 1.00 10.00 H new ATOM 0 HA ALA A 48 -6.380 2.660 0.653 1.00 10.00 H new ATOM 0 HB1 ALA A 48 -5.994 0.407 -0.217 1.00 10.00 H new ATOM 0 HB2 ALA A 48 -7.655 0.951 -0.552 1.00 10.00 H new ATOM 0 HB3 ALA A 48 -6.440 0.951 -1.852 1.00 10.00 H new ATOM 712 N CYS A 49 -4.342 2.667 -1.938 1.00 10.00 N ATOM 713 CA CYS A 49 -2.964 2.902 -2.334 1.00 10.00 C ATOM 714 C CYS A 49 -2.888 4.264 -3.025 1.00 10.00 C ATOM 715 O CYS A 49 -2.244 5.184 -2.523 1.00 10.00 O ATOM 716 CB CYS A 49 -2.432 1.778 -3.226 1.00 10.00 C ATOM 717 SG CYS A 49 -2.174 0.179 -2.374 1.00 10.00 S ATOM 0 H CYS A 49 -4.960 2.379 -2.696 1.00 10.00 H new ATOM 0 HA CYS A 49 -2.325 2.908 -1.451 1.00 10.00 H new ATOM 0 HB2 CYS A 49 -3.129 1.626 -4.050 1.00 10.00 H new ATOM 0 HB3 CYS A 49 -1.486 2.097 -3.664 1.00 10.00 H new ATOM 0 HG CYS A 49 -1.726 -0.698 -3.223 1.00 10.00 H new ATOM 722 N LYS A 50 -3.554 4.350 -4.168 1.00 10.00 N ATOM 723 CA LYS A 50 -3.570 5.585 -4.933 1.00 10.00 C ATOM 724 C LYS A 50 -4.092 6.720 -4.051 1.00 10.00 C ATOM 725 O LYS A 50 -5.301 6.908 -3.925 1.00 10.00 O ATOM 726 CB LYS A 50 -4.360 5.401 -6.230 1.00 10.00 C ATOM 727 CG LYS A 50 -3.618 4.477 -7.199 1.00 10.00 C ATOM 728 CD LYS A 50 -3.688 5.013 -8.630 1.00 10.00 C ATOM 729 CE LYS A 50 -4.729 4.249 -9.451 1.00 10.00 C ATOM 730 NZ LYS A 50 -5.906 5.105 -9.722 1.00 10.00 N ATOM 0 H LYS A 50 -4.086 3.585 -4.582 1.00 10.00 H new ATOM 0 HA LYS A 50 -2.560 5.857 -5.238 1.00 10.00 H new ATOM 0 HB2 LYS A 50 -5.342 4.985 -6.006 1.00 10.00 H new ATOM 0 HB3 LYS A 50 -4.524 6.370 -6.700 1.00 10.00 H new ATOM 0 HG2 LYS A 50 -2.576 4.384 -6.892 1.00 10.00 H new ATOM 0 HG3 LYS A 50 -4.053 3.478 -7.159 1.00 10.00 H new ATOM 0 HD2 LYS A 50 -3.940 6.073 -8.613 1.00 10.00 H new ATOM 0 HD3 LYS A 50 -2.710 4.925 -9.103 1.00 10.00 H new ATOM 0 HE2 LYS A 50 -4.288 3.919 -10.391 1.00 10.00 H new ATOM 0 HE3 LYS A 50 -5.039 3.354 -8.913 1.00 10.00 H new ATOM 0 HZ1 LYS A 50 -6.602 4.571 -10.280 1.00 10.00 H new ATOM 0 HZ2 LYS A 50 -6.336 5.399 -8.822 1.00 10.00 H new ATOM 0 HZ3 LYS A 50 -5.608 5.947 -10.255 1.00 10.00 H new ATOM 744 N THR A 51 -3.154 7.449 -3.463 1.00 10.00 N ATOM 745 CA THR A 51 -3.505 8.561 -2.596 1.00 10.00 C ATOM 746 C THR A 51 -2.260 9.096 -1.886 1.00 10.00 C ATOM 747 O THR A 51 -1.922 10.272 -2.018 1.00 10.00 O ATOM 748 CB THR A 51 -4.595 8.085 -1.634 1.00 10.00 C ATOM 749 OG1 THR A 51 -5.808 8.532 -2.236 1.00 10.00 O ATOM 750 CG2 THR A 51 -4.553 8.819 -0.292 1.00 10.00 C ATOM 0 H THR A 51 -2.152 7.291 -3.570 1.00 10.00 H new ATOM 0 HA THR A 51 -3.901 9.400 -3.169 1.00 10.00 H new ATOM 0 HB THR A 51 -4.488 7.014 -1.465 1.00 10.00 H new ATOM 0 HG1 THR A 51 -5.846 8.221 -3.165 1.00 10.00 H new ATOM 0 HG21 THR A 51 -5.347 8.443 0.353 1.00 10.00 H new ATOM 0 HG22 THR A 51 -3.588 8.650 0.185 1.00 10.00 H new ATOM 0 HG23 THR A 51 -4.694 9.887 -0.457 1.00 10.00 H new ATOM 758 N CYS A 52 -1.611 8.208 -1.148 1.00 10.00 N ATOM 759 CA CYS A 52 -0.410 8.576 -0.417 1.00 10.00 C ATOM 760 C CYS A 52 0.802 8.045 -1.184 1.00 10.00 C ATOM 761 O CYS A 52 1.548 7.211 -0.673 1.00 10.00 O ATOM 762 CB CYS A 52 -0.445 8.060 1.023 1.00 10.00 C ATOM 763 SG CYS A 52 1.137 8.213 1.931 1.00 10.00 S ATOM 0 H CYS A 52 -1.894 7.234 -1.040 1.00 10.00 H new ATOM 0 HA CYS A 52 -0.344 9.662 -0.344 1.00 10.00 H new ATOM 0 HB2 CYS A 52 -1.216 8.603 1.570 1.00 10.00 H new ATOM 0 HB3 CYS A 52 -0.741 7.011 1.011 1.00 10.00 H new ATOM 0 HG CYS A 52 2.114 7.821 1.169 1.00 10.00 H new ATOM 768 N HIS A 53 0.961 8.550 -2.399 1.00 10.00 N ATOM 769 CA HIS A 53 2.070 8.136 -3.242 1.00 10.00 C ATOM 770 C HIS A 53 2.486 9.297 -4.148 1.00 10.00 C ATOM 771 O HIS A 53 3.673 9.589 -4.283 1.00 10.00 O ATOM 772 CB HIS A 53 1.714 6.871 -4.025 1.00 10.00 C ATOM 773 CG HIS A 53 1.928 5.591 -3.254 1.00 10.00 C ATOM 774 ND1 HIS A 53 2.844 5.271 -2.295 1.00 10.00 N flip ATOM 775 CD2 HIS A 53 1.146 4.464 -3.440 1.00 10.00 C flip ATOM 776 CE1 HIS A 53 2.631 4.017 -1.914 1.00 10.00 C flip ATOM 777 NE2 HIS A 53 1.580 3.515 -2.623 1.00 10.00 N flip ATOM 0 H HIS A 53 0.341 9.242 -2.820 1.00 10.00 H new ATOM 0 HA HIS A 53 2.928 7.879 -2.621 1.00 10.00 H new ATOM 0 HB2 HIS A 53 0.670 6.928 -4.332 1.00 10.00 H new ATOM 0 HB3 HIS A 53 2.313 6.839 -4.935 1.00 10.00 H new ATOM 0 HD2 HIS A 53 0.323 4.373 -4.133 1.00 10.00 H new ATOM 0 HE1 HIS A 53 3.197 3.482 -1.166 1.00 10.00 H new ATOM 0 HE2 HIS A 53 1.195 2.574 -2.539 1.00 10.00 H new ATOM 785 N LYS A 54 1.486 9.928 -4.745 1.00 10.00 N ATOM 786 CA LYS A 54 1.733 11.050 -5.634 1.00 10.00 C ATOM 787 C LYS A 54 2.405 12.179 -4.849 1.00 10.00 C ATOM 788 O LYS A 54 1.744 13.129 -4.433 1.00 10.00 O ATOM 789 CB LYS A 54 0.441 11.473 -6.335 1.00 10.00 C ATOM 790 CG LYS A 54 0.065 10.482 -7.439 1.00 10.00 C ATOM 791 CD LYS A 54 -1.377 10.697 -7.902 1.00 10.00 C ATOM 792 CE LYS A 54 -1.525 10.390 -9.394 1.00 10.00 C ATOM 793 NZ LYS A 54 -2.906 10.668 -9.846 1.00 10.00 N ATOM 0 H LYS A 54 0.502 9.683 -4.630 1.00 10.00 H new ATOM 0 HA LYS A 54 2.420 10.761 -6.430 1.00 10.00 H new ATOM 0 HB2 LYS A 54 -0.368 11.536 -5.607 1.00 10.00 H new ATOM 0 HB3 LYS A 54 0.564 12.468 -6.762 1.00 10.00 H new ATOM 0 HG2 LYS A 54 0.743 10.599 -8.284 1.00 10.00 H new ATOM 0 HG3 LYS A 54 0.185 9.462 -7.073 1.00 10.00 H new ATOM 0 HD2 LYS A 54 -2.047 10.057 -7.327 1.00 10.00 H new ATOM 0 HD3 LYS A 54 -1.675 11.727 -7.708 1.00 10.00 H new ATOM 0 HE2 LYS A 54 -0.820 10.993 -9.967 1.00 10.00 H new ATOM 0 HE3 LYS A 54 -1.278 9.345 -9.583 1.00 10.00 H new ATOM 0 HZ1 LYS A 54 -2.989 10.454 -10.860 1.00 10.00 H new ATOM 0 HZ2 LYS A 54 -3.572 10.075 -9.312 1.00 10.00 H new ATOM 0 HZ3 LYS A 54 -3.129 11.671 -9.684 1.00 10.00 H new ATOM 807 N SER A 55 3.710 12.037 -4.670 1.00 10.00 N ATOM 808 CA SER A 55 4.478 13.033 -3.943 1.00 10.00 C ATOM 809 C SER A 55 5.887 12.505 -3.664 1.00 10.00 C ATOM 810 O SER A 55 6.874 13.186 -3.941 1.00 10.00 O ATOM 811 CB SER A 55 3.785 13.413 -2.633 1.00 10.00 C ATOM 812 OG SER A 55 3.325 12.269 -1.920 1.00 10.00 O ATOM 0 H SER A 55 4.255 11.247 -5.016 1.00 10.00 H new ATOM 0 HA SER A 55 4.548 13.929 -4.559 1.00 10.00 H new ATOM 0 HB2 SER A 55 4.477 13.976 -2.007 1.00 10.00 H new ATOM 0 HB3 SER A 55 2.942 14.070 -2.846 1.00 10.00 H new ATOM 0 HG SER A 55 2.890 12.554 -1.089 1.00 10.00 H new ATOM 818 N ASN A 56 5.936 11.298 -3.120 1.00 10.00 N ATOM 819 CA ASN A 56 7.208 10.672 -2.801 1.00 10.00 C ATOM 820 C ASN A 56 7.333 9.358 -3.575 1.00 10.00 C ATOM 821 O ASN A 56 6.386 8.927 -4.231 1.00 10.00 O ATOM 822 CB ASN A 56 7.306 10.353 -1.308 1.00 10.00 C ATOM 823 CG ASN A 56 8.631 10.850 -0.727 1.00 10.00 C ATOM 824 OD1 ASN A 56 9.622 10.139 -0.677 1.00 10.00 O ATOM 825 ND2 ASN A 56 8.595 12.106 -0.293 1.00 10.00 N ATOM 0 H ASN A 56 5.115 10.737 -2.892 1.00 10.00 H new ATOM 0 HA ASN A 56 8.003 11.366 -3.074 1.00 10.00 H new ATOM 0 HB2 ASN A 56 6.475 10.818 -0.778 1.00 10.00 H new ATOM 0 HB3 ASN A 56 7.219 9.277 -1.156 1.00 10.00 H new ATOM 0 HD21 ASN A 56 9.430 12.530 0.111 1.00 10.00 H new ATOM 0 HD22 ASN A 56 7.732 12.646 -0.365 1.00 10.00 H new ATOM 832 N ASN A 57 8.510 8.758 -3.473 1.00 10.00 N ATOM 833 CA ASN A 57 8.771 7.502 -4.155 1.00 10.00 C ATOM 834 C ASN A 57 9.045 7.777 -5.634 1.00 10.00 C ATOM 835 O ASN A 57 10.157 7.560 -6.114 1.00 10.00 O ATOM 836 CB ASN A 57 7.564 6.565 -4.064 1.00 10.00 C ATOM 837 CG ASN A 57 8.010 5.116 -3.854 1.00 10.00 C ATOM 838 OD1 ASN A 57 8.898 4.820 -3.073 1.00 10.00 O ATOM 839 ND2 ASN A 57 7.345 4.233 -4.594 1.00 10.00 N ATOM 0 H ASN A 57 9.293 9.118 -2.928 1.00 10.00 H new ATOM 0 HA ASN A 57 9.630 7.031 -3.678 1.00 10.00 H new ATOM 0 HB2 ASN A 57 6.920 6.874 -3.241 1.00 10.00 H new ATOM 0 HB3 ASN A 57 6.972 6.639 -4.976 1.00 10.00 H new ATOM 0 HD21 ASN A 57 7.568 3.240 -4.527 1.00 10.00 H new ATOM 0 HD22 ASN A 57 6.612 4.549 -5.229 1.00 10.00 H new ATOM 846 N GLY A 58 8.013 8.251 -6.317 1.00 10.00 N ATOM 847 CA GLY A 58 8.129 8.558 -7.732 1.00 10.00 C ATOM 848 C GLY A 58 7.004 7.898 -8.531 1.00 10.00 C ATOM 849 O GLY A 58 6.019 8.548 -8.876 1.00 10.00 O ATOM 0 H GLY A 58 7.092 8.430 -5.916 1.00 10.00 H new ATOM 0 HA2 GLY A 58 8.098 9.638 -7.877 1.00 10.00 H new ATOM 0 HA3 GLY A 58 9.094 8.214 -8.104 1.00 10.00 H new ATOM 853 N PRO A 59 7.192 6.579 -8.808 1.00 10.00 N ATOM 854 CA PRO A 59 6.204 5.824 -9.559 1.00 10.00 C ATOM 855 C PRO A 59 4.984 5.503 -8.693 1.00 10.00 C ATOM 856 O PRO A 59 5.081 4.732 -7.740 1.00 10.00 O ATOM 857 CB PRO A 59 6.938 4.581 -10.035 1.00 10.00 C ATOM 858 CG PRO A 59 8.167 4.458 -9.149 1.00 10.00 C ATOM 859 CD PRO A 59 8.346 5.776 -8.414 1.00 10.00 C ATOM 0 HA PRO A 59 5.802 6.382 -10.405 1.00 10.00 H new ATOM 0 HB2 PRO A 59 6.305 3.697 -9.950 1.00 10.00 H new ATOM 0 HB3 PRO A 59 7.220 4.672 -11.084 1.00 10.00 H new ATOM 0 HG2 PRO A 59 8.046 3.639 -8.440 1.00 10.00 H new ATOM 0 HG3 PRO A 59 9.049 4.233 -9.749 1.00 10.00 H new ATOM 0 HD2 PRO A 59 8.375 5.627 -7.335 1.00 10.00 H new ATOM 0 HD3 PRO A 59 9.281 6.262 -8.694 1.00 10.00 H new ATOM 867 N THR A 60 3.864 6.111 -9.056 1.00 10.00 N ATOM 868 CA THR A 60 2.627 5.900 -8.324 1.00 10.00 C ATOM 869 C THR A 60 1.617 5.146 -9.191 1.00 10.00 C ATOM 870 O THR A 60 0.713 4.493 -8.672 1.00 10.00 O ATOM 871 CB THR A 60 2.121 7.263 -7.848 1.00 10.00 C ATOM 872 OG1 THR A 60 3.102 7.688 -6.905 1.00 10.00 O ATOM 873 CG2 THR A 60 0.836 7.156 -7.025 1.00 10.00 C ATOM 0 H THR A 60 3.788 6.750 -9.848 1.00 10.00 H new ATOM 0 HA THR A 60 2.788 5.273 -7.447 1.00 10.00 H new ATOM 0 HB THR A 60 1.947 7.906 -8.710 1.00 10.00 H new ATOM 0 HG1 THR A 60 3.044 8.659 -6.787 1.00 10.00 H new ATOM 0 HG21 THR A 60 0.520 8.151 -6.712 1.00 10.00 H new ATOM 0 HG22 THR A 60 0.053 6.700 -7.631 1.00 10.00 H new ATOM 0 HG23 THR A 60 1.018 6.540 -6.145 1.00 10.00 H new ATOM 881 N LYS A 61 1.804 5.262 -10.498 1.00 10.00 N ATOM 882 CA LYS A 61 0.920 4.599 -11.442 1.00 10.00 C ATOM 883 C LYS A 61 1.504 3.233 -11.807 1.00 10.00 C ATOM 884 O LYS A 61 2.323 2.686 -11.070 1.00 10.00 O ATOM 885 CB LYS A 61 0.656 5.498 -12.651 1.00 10.00 C ATOM 886 CG LYS A 61 1.784 5.381 -13.679 1.00 10.00 C ATOM 887 CD LYS A 61 1.835 6.615 -14.581 1.00 10.00 C ATOM 888 CE LYS A 61 3.264 7.146 -14.703 1.00 10.00 C ATOM 889 NZ LYS A 61 3.894 6.659 -15.950 1.00 10.00 N ATOM 0 H LYS A 61 2.554 5.805 -10.925 1.00 10.00 H new ATOM 0 HA LYS A 61 -0.055 4.419 -10.989 1.00 10.00 H new ATOM 0 HB2 LYS A 61 -0.292 5.223 -13.113 1.00 10.00 H new ATOM 0 HB3 LYS A 61 0.563 6.534 -12.325 1.00 10.00 H new ATOM 0 HG2 LYS A 61 2.738 5.262 -13.165 1.00 10.00 H new ATOM 0 HG3 LYS A 61 1.636 4.488 -14.286 1.00 10.00 H new ATOM 0 HD2 LYS A 61 1.451 6.363 -15.570 1.00 10.00 H new ATOM 0 HD3 LYS A 61 1.188 7.393 -14.176 1.00 10.00 H new ATOM 0 HE2 LYS A 61 3.255 8.236 -14.695 1.00 10.00 H new ATOM 0 HE3 LYS A 61 3.852 6.826 -13.843 1.00 10.00 H new ATOM 0 HZ1 LYS A 61 4.864 7.029 -16.017 1.00 10.00 H new ATOM 0 HZ2 LYS A 61 3.920 5.619 -15.943 1.00 10.00 H new ATOM 0 HZ3 LYS A 61 3.342 6.986 -16.768 1.00 10.00 H new ATOM 903 N CYS A 62 1.060 2.721 -12.946 1.00 10.00 N ATOM 904 CA CYS A 62 1.528 1.429 -13.418 1.00 10.00 C ATOM 905 C CYS A 62 3.047 1.375 -13.245 1.00 10.00 C ATOM 906 O CYS A 62 3.746 2.336 -13.564 1.00 10.00 O ATOM 907 CB CYS A 62 1.109 1.170 -14.867 1.00 10.00 C ATOM 908 SG CYS A 62 0.335 -0.461 -15.163 1.00 10.00 S ATOM 0 H CYS A 62 0.381 3.178 -13.555 1.00 10.00 H new ATOM 0 HA CYS A 62 1.068 0.636 -12.829 1.00 10.00 H new ATOM 0 HB2 CYS A 62 0.410 1.949 -15.173 1.00 10.00 H new ATOM 0 HB3 CYS A 62 1.987 1.261 -15.506 1.00 10.00 H new ATOM 0 HG CYS A 62 0.020 -0.570 -16.419 1.00 10.00 H new ATOM 913 N GLY A 63 3.514 0.243 -12.740 1.00 10.00 N ATOM 914 CA GLY A 63 4.937 0.052 -12.520 1.00 10.00 C ATOM 915 C GLY A 63 5.303 0.291 -11.054 1.00 10.00 C ATOM 916 O GLY A 63 6.263 -0.287 -10.548 1.00 10.00 O ATOM 0 H GLY A 63 2.931 -0.552 -12.477 1.00 10.00 H new ATOM 0 HA2 GLY A 63 5.220 -0.960 -12.809 1.00 10.00 H new ATOM 0 HA3 GLY A 63 5.501 0.735 -13.155 1.00 10.00 H new ATOM 920 N GLY A 64 4.519 1.146 -10.414 1.00 10.00 N ATOM 921 CA GLY A 64 4.748 1.469 -9.016 1.00 10.00 C ATOM 922 C GLY A 64 4.934 0.199 -8.183 1.00 10.00 C ATOM 923 O GLY A 64 6.017 -0.046 -7.653 1.00 10.00 O ATOM 0 H GLY A 64 3.724 1.625 -10.838 1.00 10.00 H new ATOM 0 HA2 GLY A 64 5.632 2.100 -8.925 1.00 10.00 H new ATOM 0 HA3 GLY A 64 3.906 2.042 -8.629 1.00 10.00 H new ATOM 927 N CYS A 65 3.862 -0.574 -8.093 1.00 10.00 N ATOM 928 CA CYS A 65 3.894 -1.812 -7.334 1.00 10.00 C ATOM 929 C CYS A 65 4.387 -2.929 -8.256 1.00 10.00 C ATOM 930 O CYS A 65 5.505 -3.418 -8.101 1.00 10.00 O ATOM 931 CB CYS A 65 2.529 -2.137 -6.724 1.00 10.00 C ATOM 932 SG CYS A 65 1.479 -0.679 -6.371 1.00 10.00 S ATOM 0 H CYS A 65 2.966 -0.367 -8.533 1.00 10.00 H new ATOM 0 HA CYS A 65 4.579 -1.708 -6.493 1.00 10.00 H new ATOM 0 HB2 CYS A 65 1.991 -2.798 -7.403 1.00 10.00 H new ATOM 0 HB3 CYS A 65 2.683 -2.689 -5.797 1.00 10.00 H new ATOM 0 HG CYS A 65 0.350 -1.071 -5.860 1.00 10.00 H new ATOM 937 N HIS A 66 3.529 -3.299 -9.195 1.00 10.00 N ATOM 938 CA HIS A 66 3.864 -4.349 -10.142 1.00 10.00 C ATOM 939 C HIS A 66 5.181 -4.008 -10.842 1.00 10.00 C ATOM 940 O HIS A 66 5.182 -3.357 -11.886 1.00 10.00 O ATOM 941 CB HIS A 66 2.713 -4.582 -11.123 1.00 10.00 C ATOM 942 CG HIS A 66 1.382 -4.841 -10.459 1.00 10.00 C ATOM 943 ND1 HIS A 66 0.955 -6.108 -10.104 1.00 10.00 N ATOM 944 CD2 HIS A 66 0.389 -3.982 -10.089 1.00 10.00 C ATOM 945 CE1 HIS A 66 -0.243 -6.005 -9.547 1.00 10.00 C ATOM 946 NE2 HIS A 66 -0.592 -4.686 -9.539 1.00 10.00 N ATOM 0 H HIS A 66 2.603 -2.891 -9.320 1.00 10.00 H new ATOM 0 HA HIS A 66 4.009 -5.290 -9.612 1.00 10.00 H new ATOM 0 HB2 HIS A 66 2.620 -3.711 -11.772 1.00 10.00 H new ATOM 0 HB3 HIS A 66 2.960 -5.430 -11.762 1.00 10.00 H new ATOM 0 HD2 HIS A 66 0.400 -2.910 -10.221 1.00 10.00 H new ATOM 0 HE1 HIS A 66 -0.838 -6.822 -9.166 1.00 10.00 H new ATOM 0 HE2 HIS A 66 -1.463 -4.304 -9.171 1.00 10.00 H new ATOM 954 N ILE A 67 6.269 -4.463 -10.240 1.00 10.00 N ATOM 955 CA ILE A 67 7.590 -4.214 -10.792 1.00 10.00 C ATOM 956 C ILE A 67 7.564 -4.474 -12.300 1.00 10.00 C ATOM 957 O ILE A 67 7.485 -5.622 -12.734 1.00 10.00 O ATOM 958 CB ILE A 67 8.646 -5.031 -10.045 1.00 10.00 C ATOM 959 CG1 ILE A 67 10.029 -4.391 -10.178 1.00 10.00 C ATOM 960 CG2 ILE A 67 8.641 -6.489 -10.509 1.00 10.00 C ATOM 961 CD1 ILE A 67 11.032 -5.050 -9.229 1.00 10.00 C ATOM 0 H ILE A 67 6.263 -5.003 -9.375 1.00 10.00 H new ATOM 0 HA ILE A 67 7.871 -3.170 -10.652 1.00 10.00 H new ATOM 0 HB ILE A 67 8.392 -5.030 -8.985 1.00 10.00 H new ATOM 0 HG12 ILE A 67 10.380 -4.485 -11.206 1.00 10.00 H new ATOM 0 HG13 ILE A 67 9.963 -3.325 -9.960 1.00 10.00 H new ATOM 0 HG21 ILE A 67 9.401 -7.047 -9.962 1.00 10.00 H new ATOM 0 HG22 ILE A 67 7.661 -6.928 -10.319 1.00 10.00 H new ATOM 0 HG23 ILE A 67 8.857 -6.532 -11.576 1.00 10.00 H new ATOM 0 HD11 ILE A 67 12.007 -4.576 -9.344 1.00 10.00 H new ATOM 0 HD12 ILE A 67 10.691 -4.933 -8.200 1.00 10.00 H new ATOM 0 HD13 ILE A 67 11.114 -6.111 -9.466 1.00 10.00 H new ATOM 973 N LYS A 68 7.634 -3.389 -13.056 1.00 10.00 N ATOM 974 CA LYS A 68 7.620 -3.485 -14.506 1.00 10.00 C ATOM 975 C LYS A 68 8.875 -2.816 -15.070 1.00 10.00 C ATOM 976 O LYS A 68 9.423 -1.900 -14.458 1.00 10.00 O ATOM 977 CB LYS A 68 6.315 -2.917 -15.068 1.00 10.00 C ATOM 978 CG LYS A 68 5.213 -3.978 -15.075 1.00 10.00 C ATOM 979 CD LYS A 68 4.971 -4.509 -16.489 1.00 10.00 C ATOM 980 CE LYS A 68 4.705 -6.016 -16.471 1.00 10.00 C ATOM 981 NZ LYS A 68 5.876 -6.756 -16.992 1.00 10.00 N ATOM 0 H LYS A 68 7.701 -2.438 -12.692 1.00 10.00 H new ATOM 0 HA LYS A 68 7.647 -4.529 -14.819 1.00 10.00 H new ATOM 0 HB2 LYS A 68 5.998 -2.063 -14.469 1.00 10.00 H new ATOM 0 HB3 LYS A 68 6.480 -2.552 -16.082 1.00 10.00 H new ATOM 0 HG2 LYS A 68 5.492 -4.801 -14.417 1.00 10.00 H new ATOM 0 HG3 LYS A 68 4.291 -3.552 -14.680 1.00 10.00 H new ATOM 0 HD2 LYS A 68 4.122 -3.992 -16.935 1.00 10.00 H new ATOM 0 HD3 LYS A 68 5.838 -4.297 -17.114 1.00 10.00 H new ATOM 0 HE2 LYS A 68 4.486 -6.340 -15.454 1.00 10.00 H new ATOM 0 HE3 LYS A 68 3.826 -6.243 -17.074 1.00 10.00 H new ATOM 0 HZ1 LYS A 68 5.678 -7.777 -16.973 1.00 10.00 H new ATOM 0 HZ2 LYS A 68 6.067 -6.459 -17.970 1.00 10.00 H new ATOM 0 HZ3 LYS A 68 6.706 -6.553 -16.400 1.00 10.00 H new