USER MOD reduce.3.24.130724 H: found=0, std=0, add=438, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 435 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 33 HIS : no HD1:sc= -0.307 X(o=-0.31,f=-0.063) USER MOD Set 1.2: A 56 TYR OH : rot 180:sc= 0 USER MOD Set 2.1: A 22 ASN : amide:sc= -0.306 K(o=-2.7,f=-4.4!) USER MOD Set 2.2: A 25 ASN : amide:sc= -2.43 X(o=-2.7,f=-2.5) USER MOD Single : A 1 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 1 GLN N :NH3+ 139:sc= -0.142 (180deg=-1.08) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00112) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 ASN : amide:sc= -0.124 X(o=-0.12,f=0) USER MOD Single : A 11 TYR OH : rot 122:sc= -0.547 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ -152:sc= -0.0563 (180deg=-0.457) USER MOD Single : A 17 GLN : amide:sc= -1.58 K(o=-1.6,f=-2.7!) USER MOD Single : A 23 GLN : amide:sc= -0.614 K(o=-0.61,f=-1.5) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ -171:sc= 0.864 (180deg=0.445!) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 41 TYR OH : rot 180:sc= -0.149 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 ASN : amide:sc= -1.76 X(o=-1.8,f=-2) USER MOD Single : A 48 GLN : amide:sc= -1.83 X(o=-1.8,f=-1.8!) USER MOD Single : A 53 TYR OH : rot -127:sc= 0.398 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 1.329 0.000 0.000 1.00 0.00 N ATOM 2 CA GLN A 1 2.092 0.001 -1.242 1.00 0.00 C ATOM 3 C GLN A 1 3.432 0.706 -1.058 1.00 0.00 C ATOM 4 O GLN A 1 3.703 1.278 -0.002 1.00 0.00 O ATOM 5 CB GLN A 1 1.294 0.680 -2.356 1.00 0.00 C ATOM 6 CG GLN A 1 0.856 2.095 -2.014 1.00 0.00 C ATOM 7 CD GLN A 1 -0.559 2.394 -2.469 1.00 0.00 C ATOM 8 OE1 GLN A 1 -1.520 2.176 -1.731 1.00 0.00 O ATOM 9 NE2 GLN A 1 -0.695 2.898 -3.690 1.00 0.00 N ATOM 0 H1 GLN A 1 0.328 0.193 -0.207 1.00 0.00 H new ATOM 0 H2 GLN A 1 1.415 -0.929 0.459 1.00 0.00 H new ATOM 0 H3 GLN A 1 1.699 0.736 0.635 1.00 0.00 H new ATOM 0 HA GLN A 1 2.283 -1.035 -1.522 1.00 0.00 H new ATOM 0 HB2 GLN A 1 1.899 0.705 -3.262 1.00 0.00 H new ATOM 0 HB3 GLN A 1 0.412 0.079 -2.578 1.00 0.00 H new ATOM 0 HG2 GLN A 1 0.926 2.242 -0.936 1.00 0.00 H new ATOM 0 HG3 GLN A 1 1.540 2.805 -2.478 1.00 0.00 H new ATOM 0 HE21 GLN A 1 0.129 3.063 -4.268 1.00 0.00 H new ATOM 0 HE22 GLN A 1 -1.623 3.120 -4.050 1.00 0.00 H new ATOM 18 N ASP A 2 4.266 0.662 -2.091 1.00 0.00 N ATOM 19 CA ASP A 2 5.577 1.298 -2.043 1.00 0.00 C ATOM 20 C ASP A 2 6.438 0.686 -0.942 1.00 0.00 C ATOM 21 O ASP A 2 7.242 1.374 -0.314 1.00 0.00 O ATOM 22 CB ASP A 2 5.430 2.803 -1.816 1.00 0.00 C ATOM 23 CG ASP A 2 4.261 3.392 -2.581 1.00 0.00 C ATOM 24 OD1 ASP A 2 4.040 2.979 -3.739 1.00 0.00 O ATOM 25 OD2 ASP A 2 3.567 4.267 -2.022 1.00 0.00 O ATOM 0 H ASP A 2 4.057 0.192 -2.972 1.00 0.00 H new ATOM 0 HA ASP A 2 6.070 1.130 -3.000 1.00 0.00 H new ATOM 0 HB2 ASP A 2 5.298 2.996 -0.751 1.00 0.00 H new ATOM 0 HB3 ASP A 2 6.349 3.305 -2.119 1.00 0.00 H new ATOM 30 N LYS A 3 6.262 -0.611 -0.712 1.00 0.00 N ATOM 31 CA LYS A 3 7.021 -1.316 0.313 1.00 0.00 C ATOM 32 C LYS A 3 7.816 -2.468 -0.295 1.00 0.00 C ATOM 33 O LYS A 3 8.609 -3.117 0.388 1.00 0.00 O ATOM 34 CB LYS A 3 6.082 -1.848 1.398 1.00 0.00 C ATOM 35 CG LYS A 3 5.060 -2.846 0.881 1.00 0.00 C ATOM 36 CD LYS A 3 3.788 -2.822 1.713 1.00 0.00 C ATOM 37 CE LYS A 3 3.266 -4.226 1.973 1.00 0.00 C ATOM 38 NZ LYS A 3 3.282 -4.564 3.424 1.00 0.00 N ATOM 0 H LYS A 3 5.600 -1.195 -1.222 1.00 0.00 H new ATOM 0 HA LYS A 3 7.721 -0.610 0.761 1.00 0.00 H new ATOM 0 HB2 LYS A 3 6.675 -2.321 2.181 1.00 0.00 H new ATOM 0 HB3 LYS A 3 5.559 -1.009 1.857 1.00 0.00 H new ATOM 0 HG2 LYS A 3 4.821 -2.618 -0.158 1.00 0.00 H new ATOM 0 HG3 LYS A 3 5.488 -3.848 0.897 1.00 0.00 H new ATOM 0 HD2 LYS A 3 3.982 -2.323 2.663 1.00 0.00 H new ATOM 0 HD3 LYS A 3 3.025 -2.239 1.197 1.00 0.00 H new ATOM 0 HE2 LYS A 3 2.249 -4.312 1.591 1.00 0.00 H new ATOM 0 HE3 LYS A 3 3.874 -4.947 1.426 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 2.919 -5.529 3.560 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 4.256 -4.507 3.783 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 2.682 -3.892 3.944 1.00 0.00 H new ATOM 52 N CYS A 4 7.600 -2.715 -1.583 1.00 0.00 N ATOM 53 CA CYS A 4 8.296 -3.787 -2.283 1.00 0.00 C ATOM 54 C CYS A 4 8.991 -3.258 -3.535 1.00 0.00 C ATOM 55 O CYS A 4 8.426 -2.459 -4.281 1.00 0.00 O ATOM 56 CB CYS A 4 7.315 -4.898 -2.663 1.00 0.00 C ATOM 57 SG CYS A 4 5.715 -4.295 -3.289 1.00 0.00 S ATOM 0 H CYS A 4 6.948 -2.187 -2.163 1.00 0.00 H new ATOM 0 HA CYS A 4 9.053 -4.193 -1.612 1.00 0.00 H new ATOM 0 HB2 CYS A 4 7.775 -5.530 -3.422 1.00 0.00 H new ATOM 0 HB3 CYS A 4 7.138 -5.526 -1.790 1.00 0.00 H new ATOM 62 N LYS A 5 10.221 -3.709 -3.757 1.00 0.00 N ATOM 63 CA LYS A 5 10.994 -3.283 -4.918 1.00 0.00 C ATOM 64 C LYS A 5 12.224 -4.165 -5.105 1.00 0.00 C ATOM 65 O LYS A 5 12.542 -4.995 -4.253 1.00 0.00 O ATOM 66 CB LYS A 5 11.419 -1.821 -4.765 1.00 0.00 C ATOM 67 CG LYS A 5 12.527 -1.613 -3.747 1.00 0.00 C ATOM 68 CD LYS A 5 12.068 -0.735 -2.596 1.00 0.00 C ATOM 69 CE LYS A 5 13.144 0.263 -2.193 1.00 0.00 C ATOM 70 NZ LYS A 5 14.352 -0.414 -1.647 1.00 0.00 N ATOM 0 H LYS A 5 10.704 -4.370 -3.148 1.00 0.00 H new ATOM 0 HA LYS A 5 10.362 -3.380 -5.800 1.00 0.00 H new ATOM 0 HB2 LYS A 5 11.751 -1.445 -5.733 1.00 0.00 H new ATOM 0 HB3 LYS A 5 10.552 -1.228 -4.473 1.00 0.00 H new ATOM 0 HG2 LYS A 5 12.854 -2.579 -3.361 1.00 0.00 H new ATOM 0 HG3 LYS A 5 13.388 -1.156 -4.234 1.00 0.00 H new ATOM 0 HD2 LYS A 5 11.163 -0.200 -2.884 1.00 0.00 H new ATOM 0 HD3 LYS A 5 11.811 -1.360 -1.741 1.00 0.00 H new ATOM 0 HE2 LYS A 5 13.424 0.864 -3.058 1.00 0.00 H new ATOM 0 HE3 LYS A 5 12.743 0.948 -1.446 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 15.054 0.301 -1.369 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 14.087 -0.981 -0.816 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 14.760 -1.036 -2.374 1.00 0.00 H new ATOM 84 N LYS A 6 12.915 -3.979 -6.225 1.00 0.00 N ATOM 85 CA LYS A 6 14.113 -4.755 -6.524 1.00 0.00 C ATOM 86 C LYS A 6 15.135 -3.910 -7.277 1.00 0.00 C ATOM 87 O LYS A 6 14.909 -3.519 -8.423 1.00 0.00 O ATOM 88 CB LYS A 6 13.751 -5.992 -7.348 1.00 0.00 C ATOM 89 CG LYS A 6 13.011 -7.056 -6.556 1.00 0.00 C ATOM 90 CD LYS A 6 12.922 -8.364 -7.325 1.00 0.00 C ATOM 91 CE LYS A 6 14.029 -9.324 -6.919 1.00 0.00 C ATOM 92 NZ LYS A 6 13.742 -10.718 -7.357 1.00 0.00 N ATOM 0 H LYS A 6 12.665 -3.297 -6.941 1.00 0.00 H new ATOM 0 HA LYS A 6 14.556 -5.072 -5.580 1.00 0.00 H new ATOM 0 HB2 LYS A 6 13.135 -5.687 -8.194 1.00 0.00 H new ATOM 0 HB3 LYS A 6 14.664 -6.425 -7.758 1.00 0.00 H new ATOM 0 HG2 LYS A 6 13.521 -7.225 -5.607 1.00 0.00 H new ATOM 0 HG3 LYS A 6 12.007 -6.703 -6.320 1.00 0.00 H new ATOM 0 HD2 LYS A 6 11.952 -8.828 -7.145 1.00 0.00 H new ATOM 0 HD3 LYS A 6 12.986 -8.164 -8.395 1.00 0.00 H new ATOM 0 HE2 LYS A 6 14.973 -8.994 -7.353 1.00 0.00 H new ATOM 0 HE3 LYS A 6 14.150 -9.301 -5.836 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 14.520 -11.342 -7.061 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 12.854 -11.042 -6.923 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 13.651 -10.745 -8.393 1.00 0.00 H new ATOM 106 N VAL A 7 16.261 -3.631 -6.628 1.00 0.00 N ATOM 107 CA VAL A 7 17.318 -2.835 -7.238 1.00 0.00 C ATOM 108 C VAL A 7 18.033 -3.617 -8.333 1.00 0.00 C ATOM 109 O VAL A 7 18.284 -4.815 -8.193 1.00 0.00 O ATOM 110 CB VAL A 7 18.352 -2.378 -6.191 1.00 0.00 C ATOM 111 CG1 VAL A 7 19.533 -1.699 -6.867 1.00 0.00 C ATOM 112 CG2 VAL A 7 17.705 -1.451 -5.173 1.00 0.00 C ATOM 0 H VAL A 7 16.464 -3.945 -5.679 1.00 0.00 H new ATOM 0 HA VAL A 7 16.841 -1.958 -7.674 1.00 0.00 H new ATOM 0 HB VAL A 7 18.722 -3.257 -5.664 1.00 0.00 H new ATOM 0 HG11 VAL A 7 20.252 -1.383 -6.111 1.00 0.00 H new ATOM 0 HG12 VAL A 7 20.011 -2.398 -7.553 1.00 0.00 H new ATOM 0 HG13 VAL A 7 19.183 -0.828 -7.421 1.00 0.00 H new ATOM 0 HG21 VAL A 7 18.450 -1.138 -4.441 1.00 0.00 H new ATOM 0 HG22 VAL A 7 17.305 -0.574 -5.682 1.00 0.00 H new ATOM 0 HG23 VAL A 7 16.896 -1.976 -4.665 1.00 0.00 H new ATOM 122 N TYR A 8 18.359 -2.934 -9.425 1.00 0.00 N ATOM 123 CA TYR A 8 19.044 -3.565 -10.546 1.00 0.00 C ATOM 124 C TYR A 8 20.452 -3.001 -10.712 1.00 0.00 C ATOM 125 O TYR A 8 20.684 -2.115 -11.534 1.00 0.00 O ATOM 126 CB TYR A 8 18.247 -3.365 -11.836 1.00 0.00 C ATOM 127 CG TYR A 8 18.635 -4.320 -12.942 1.00 0.00 C ATOM 128 CD1 TYR A 8 18.901 -5.656 -12.671 1.00 0.00 C ATOM 129 CD2 TYR A 8 18.735 -3.886 -14.258 1.00 0.00 C ATOM 130 CE1 TYR A 8 19.256 -6.532 -13.678 1.00 0.00 C ATOM 131 CE2 TYR A 8 19.088 -4.755 -15.272 1.00 0.00 C ATOM 132 CZ TYR A 8 19.348 -6.077 -14.977 1.00 0.00 C ATOM 133 OH TYR A 8 19.702 -6.946 -15.984 1.00 0.00 O ATOM 0 H TYR A 8 18.159 -1.942 -9.557 1.00 0.00 H new ATOM 0 HA TYR A 8 19.122 -4.632 -10.337 1.00 0.00 H new ATOM 0 HB2 TYR A 8 17.185 -3.485 -11.620 1.00 0.00 H new ATOM 0 HB3 TYR A 8 18.387 -2.342 -12.185 1.00 0.00 H new ATOM 0 HD1 TYR A 8 18.829 -6.016 -11.655 1.00 0.00 H new ATOM 0 HD2 TYR A 8 18.533 -2.851 -14.492 1.00 0.00 H new ATOM 0 HE1 TYR A 8 19.460 -7.568 -13.450 1.00 0.00 H new ATOM 0 HE2 TYR A 8 19.160 -4.401 -16.290 1.00 0.00 H new ATOM 0 HH TYR A 8 19.720 -6.467 -16.839 1.00 0.00 H new ATOM 143 N GLU A 9 21.388 -3.523 -9.926 1.00 0.00 N ATOM 144 CA GLU A 9 22.773 -3.072 -9.985 1.00 0.00 C ATOM 145 C GLU A 9 23.343 -3.248 -11.390 1.00 0.00 C ATOM 146 O GLU A 9 24.344 -2.628 -11.747 1.00 0.00 O ATOM 147 CB GLU A 9 23.628 -3.841 -8.976 1.00 0.00 C ATOM 148 CG GLU A 9 23.064 -3.826 -7.565 1.00 0.00 C ATOM 149 CD GLU A 9 23.962 -4.535 -6.570 1.00 0.00 C ATOM 150 OE1 GLU A 9 25.151 -4.164 -6.477 1.00 0.00 O ATOM 151 OE2 GLU A 9 23.477 -5.460 -5.886 1.00 0.00 O ATOM 0 H GLU A 9 21.212 -4.258 -9.241 1.00 0.00 H new ATOM 0 HA GLU A 9 22.793 -2.012 -9.733 1.00 0.00 H new ATOM 0 HB2 GLU A 9 23.726 -4.874 -9.308 1.00 0.00 H new ATOM 0 HB3 GLU A 9 24.631 -3.414 -8.962 1.00 0.00 H new ATOM 0 HG2 GLU A 9 22.919 -2.794 -7.247 1.00 0.00 H new ATOM 0 HG3 GLU A 9 22.083 -4.300 -7.565 1.00 0.00 H new ATOM 158 N ASN A 10 22.698 -4.099 -12.181 1.00 0.00 N ATOM 159 CA ASN A 10 23.141 -4.360 -13.546 1.00 0.00 C ATOM 160 C ASN A 10 22.522 -3.360 -14.518 1.00 0.00 C ATOM 161 O ASN A 10 21.980 -3.742 -15.556 1.00 0.00 O ATOM 162 CB ASN A 10 22.773 -5.786 -13.961 1.00 0.00 C ATOM 163 CG ASN A 10 23.768 -6.811 -13.450 1.00 0.00 C ATOM 164 OD1 ASN A 10 24.450 -7.473 -14.231 1.00 0.00 O ATOM 165 ND2 ASN A 10 23.853 -6.946 -12.131 1.00 0.00 N ATOM 0 H ASN A 10 21.867 -4.620 -11.900 1.00 0.00 H new ATOM 0 HA ASN A 10 24.225 -4.249 -13.577 1.00 0.00 H new ATOM 0 HB2 ASN A 10 21.780 -6.027 -13.582 1.00 0.00 H new ATOM 0 HB3 ASN A 10 22.722 -5.844 -15.048 1.00 0.00 H new ATOM 0 HD21 ASN A 10 24.504 -7.620 -11.728 1.00 0.00 H new ATOM 0 HD22 ASN A 10 23.267 -6.375 -11.521 1.00 0.00 H new ATOM 172 N TYR A 11 22.607 -2.080 -14.176 1.00 0.00 N ATOM 173 CA TYR A 11 22.054 -1.025 -15.017 1.00 0.00 C ATOM 174 C TYR A 11 22.859 0.263 -14.875 1.00 0.00 C ATOM 175 O TYR A 11 23.297 0.636 -13.786 1.00 0.00 O ATOM 176 CB TYR A 11 20.591 -0.768 -14.652 1.00 0.00 C ATOM 177 CG TYR A 11 19.699 -0.539 -15.852 1.00 0.00 C ATOM 178 CD1 TYR A 11 19.413 -1.572 -16.736 1.00 0.00 C ATOM 179 CD2 TYR A 11 19.142 0.709 -16.101 1.00 0.00 C ATOM 180 CE1 TYR A 11 18.599 -1.368 -17.834 1.00 0.00 C ATOM 181 CE2 TYR A 11 18.326 0.922 -17.195 1.00 0.00 C ATOM 182 CZ TYR A 11 18.058 -0.119 -18.059 1.00 0.00 C ATOM 183 OH TYR A 11 17.246 0.088 -19.150 1.00 0.00 O ATOM 0 H TYR A 11 23.054 -1.747 -13.322 1.00 0.00 H new ATOM 0 HA TYR A 11 22.111 -1.355 -16.054 1.00 0.00 H new ATOM 0 HB2 TYR A 11 20.212 -1.618 -14.085 1.00 0.00 H new ATOM 0 HB3 TYR A 11 20.536 0.102 -13.997 1.00 0.00 H new ATOM 0 HD1 TYR A 11 19.834 -2.551 -16.562 1.00 0.00 H new ATOM 0 HD2 TYR A 11 19.351 1.527 -15.427 1.00 0.00 H new ATOM 0 HE1 TYR A 11 18.388 -2.182 -18.512 1.00 0.00 H new ATOM 0 HE2 TYR A 11 17.900 1.898 -17.373 1.00 0.00 H new ATOM 0 HH TYR A 11 16.369 0.406 -18.849 1.00 0.00 H new ATOM 193 N PRO A 12 23.059 0.962 -16.003 1.00 0.00 N ATOM 194 CA PRO A 12 23.810 2.220 -16.032 1.00 0.00 C ATOM 195 C PRO A 12 23.064 3.357 -15.343 1.00 0.00 C ATOM 196 O PRO A 12 21.939 3.691 -15.717 1.00 0.00 O ATOM 197 CB PRO A 12 23.962 2.508 -17.527 1.00 0.00 C ATOM 198 CG PRO A 12 22.814 1.806 -18.167 1.00 0.00 C ATOM 199 CD PRO A 12 22.565 0.578 -17.336 1.00 0.00 C ATOM 0 HA PRO A 12 24.759 2.141 -15.501 1.00 0.00 H new ATOM 0 HB2 PRO A 12 23.933 3.579 -17.729 1.00 0.00 H new ATOM 0 HB3 PRO A 12 24.914 2.137 -17.907 1.00 0.00 H new ATOM 0 HG2 PRO A 12 21.931 2.445 -18.193 1.00 0.00 H new ATOM 0 HG3 PRO A 12 23.045 1.539 -19.198 1.00 0.00 H new ATOM 0 HD2 PRO A 12 21.507 0.316 -17.312 1.00 0.00 H new ATOM 0 HD3 PRO A 12 23.099 -0.288 -17.728 1.00 0.00 H new ATOM 207 N VAL A 13 23.697 3.951 -14.336 1.00 0.00 N ATOM 208 CA VAL A 13 23.093 5.052 -13.596 1.00 0.00 C ATOM 209 C VAL A 13 22.827 6.245 -14.507 1.00 0.00 C ATOM 210 O VAL A 13 22.028 7.123 -14.180 1.00 0.00 O ATOM 211 CB VAL A 13 23.990 5.503 -12.428 1.00 0.00 C ATOM 212 CG1 VAL A 13 24.422 4.306 -11.594 1.00 0.00 C ATOM 213 CG2 VAL A 13 25.199 6.265 -12.949 1.00 0.00 C ATOM 0 H VAL A 13 24.628 3.688 -14.014 1.00 0.00 H new ATOM 0 HA VAL A 13 22.148 4.684 -13.197 1.00 0.00 H new ATOM 0 HB VAL A 13 23.415 6.173 -11.788 1.00 0.00 H new ATOM 0 HG11 VAL A 13 25.055 4.644 -10.773 1.00 0.00 H new ATOM 0 HG12 VAL A 13 23.541 3.806 -11.191 1.00 0.00 H new ATOM 0 HG13 VAL A 13 24.980 3.609 -12.219 1.00 0.00 H new ATOM 0 HG21 VAL A 13 25.822 6.576 -12.110 1.00 0.00 H new ATOM 0 HG22 VAL A 13 25.777 5.621 -13.611 1.00 0.00 H new ATOM 0 HG23 VAL A 13 24.865 7.145 -13.499 1.00 0.00 H new ATOM 223 N SER A 14 23.500 6.270 -15.653 1.00 0.00 N ATOM 224 CA SER A 14 23.339 7.357 -16.611 1.00 0.00 C ATOM 225 C SER A 14 21.933 7.356 -17.203 1.00 0.00 C ATOM 226 O SER A 14 21.231 8.366 -17.168 1.00 0.00 O ATOM 227 CB SER A 14 24.376 7.238 -17.729 1.00 0.00 C ATOM 228 OG SER A 14 25.234 8.366 -17.753 1.00 0.00 O ATOM 0 H SER A 14 24.162 5.549 -15.941 1.00 0.00 H new ATOM 0 HA SER A 14 23.491 8.299 -16.083 1.00 0.00 H new ATOM 0 HB2 SER A 14 24.965 6.332 -17.587 1.00 0.00 H new ATOM 0 HB3 SER A 14 23.870 7.142 -18.690 1.00 0.00 H new ATOM 0 HG SER A 14 25.888 8.264 -18.475 1.00 0.00 H new ATOM 234 N LYS A 15 21.529 6.213 -17.747 1.00 0.00 N ATOM 235 CA LYS A 15 20.207 6.076 -18.346 1.00 0.00 C ATOM 236 C LYS A 15 19.113 6.373 -17.325 1.00 0.00 C ATOM 237 O LYS A 15 17.984 6.705 -17.688 1.00 0.00 O ATOM 238 CB LYS A 15 20.023 4.666 -18.911 1.00 0.00 C ATOM 239 CG LYS A 15 20.180 4.589 -20.419 1.00 0.00 C ATOM 240 CD LYS A 15 19.560 3.320 -20.981 1.00 0.00 C ATOM 241 CE LYS A 15 20.598 2.454 -21.677 1.00 0.00 C ATOM 242 NZ LYS A 15 21.262 3.176 -22.798 1.00 0.00 N ATOM 0 H LYS A 15 22.099 5.368 -17.785 1.00 0.00 H new ATOM 0 HA LYS A 15 20.128 6.799 -19.158 1.00 0.00 H new ATOM 0 HB2 LYS A 15 20.748 3.999 -18.444 1.00 0.00 H new ATOM 0 HB3 LYS A 15 19.033 4.301 -18.638 1.00 0.00 H new ATOM 0 HG2 LYS A 15 19.711 5.459 -20.879 1.00 0.00 H new ATOM 0 HG3 LYS A 15 21.238 4.623 -20.678 1.00 0.00 H new ATOM 0 HD2 LYS A 15 19.094 2.754 -20.175 1.00 0.00 H new ATOM 0 HD3 LYS A 15 18.770 3.581 -21.686 1.00 0.00 H new ATOM 0 HE2 LYS A 15 21.349 2.136 -20.954 1.00 0.00 H new ATOM 0 HE3 LYS A 15 20.121 1.551 -22.059 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 21.576 2.491 -23.515 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 20.590 3.843 -23.228 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 22.085 3.699 -22.435 1.00 0.00 H new ATOM 256 N CYS A 16 19.455 6.252 -16.047 1.00 0.00 N ATOM 257 CA CYS A 16 18.503 6.509 -14.973 1.00 0.00 C ATOM 258 C CYS A 16 18.235 8.004 -14.828 1.00 0.00 C ATOM 259 O CYS A 16 17.085 8.441 -14.828 1.00 0.00 O ATOM 260 CB CYS A 16 19.029 5.943 -13.652 1.00 0.00 C ATOM 261 SG CYS A 16 18.506 4.231 -13.315 1.00 0.00 S ATOM 0 H CYS A 16 20.385 5.977 -15.730 1.00 0.00 H new ATOM 0 HA CYS A 16 17.566 6.014 -15.226 1.00 0.00 H new ATOM 0 HB2 CYS A 16 20.118 5.984 -13.660 1.00 0.00 H new ATOM 0 HB3 CYS A 16 18.692 6.582 -12.836 1.00 0.00 H new ATOM 266 N GLN A 17 19.306 8.782 -14.706 1.00 0.00 N ATOM 267 CA GLN A 17 19.186 10.228 -14.560 1.00 0.00 C ATOM 268 C GLN A 17 18.578 10.853 -15.811 1.00 0.00 C ATOM 269 O GLN A 17 18.139 12.003 -15.793 1.00 0.00 O ATOM 270 CB GLN A 17 20.556 10.849 -14.280 1.00 0.00 C ATOM 271 CG GLN A 17 21.155 10.425 -12.948 1.00 0.00 C ATOM 272 CD GLN A 17 22.462 9.674 -13.109 1.00 0.00 C ATOM 273 OE1 GLN A 17 23.189 9.873 -14.082 1.00 0.00 O ATOM 274 NE2 GLN A 17 22.767 8.806 -12.152 1.00 0.00 N ATOM 0 H GLN A 17 20.265 8.436 -14.705 1.00 0.00 H new ATOM 0 HA GLN A 17 18.524 10.429 -13.717 1.00 0.00 H new ATOM 0 HB2 GLN A 17 21.241 10.573 -15.081 1.00 0.00 H new ATOM 0 HB3 GLN A 17 20.464 11.935 -14.299 1.00 0.00 H new ATOM 0 HG2 GLN A 17 21.321 11.308 -12.331 1.00 0.00 H new ATOM 0 HG3 GLN A 17 20.441 9.795 -12.417 1.00 0.00 H new ATOM 0 HE21 GLN A 17 22.134 8.673 -11.363 1.00 0.00 H new ATOM 0 HE22 GLN A 17 23.634 8.272 -12.206 1.00 0.00 H new ATOM 283 N LEU A 18 18.556 10.088 -16.897 1.00 0.00 N ATOM 284 CA LEU A 18 18.002 10.566 -18.159 1.00 0.00 C ATOM 285 C LEU A 18 16.491 10.753 -18.055 1.00 0.00 C ATOM 286 O LEU A 18 15.720 9.851 -18.385 1.00 0.00 O ATOM 287 CB LEU A 18 18.329 9.587 -19.287 1.00 0.00 C ATOM 288 CG LEU A 18 19.537 9.942 -20.155 1.00 0.00 C ATOM 289 CD1 LEU A 18 20.036 8.715 -20.904 1.00 0.00 C ATOM 290 CD2 LEU A 18 19.185 11.057 -21.128 1.00 0.00 C ATOM 0 H LEU A 18 18.915 9.134 -16.929 1.00 0.00 H new ATOM 0 HA LEU A 18 18.455 11.532 -18.382 1.00 0.00 H new ATOM 0 HB2 LEU A 18 18.498 8.603 -18.849 1.00 0.00 H new ATOM 0 HB3 LEU A 18 17.455 9.503 -19.933 1.00 0.00 H new ATOM 0 HG LEU A 18 20.337 10.294 -19.504 1.00 0.00 H new ATOM 0 HD11 LEU A 18 20.896 8.987 -21.516 1.00 0.00 H new ATOM 0 HD12 LEU A 18 20.329 7.946 -20.189 1.00 0.00 H new ATOM 0 HD13 LEU A 18 19.242 8.331 -21.544 1.00 0.00 H new ATOM 0 HD21 LEU A 18 20.056 11.297 -21.737 1.00 0.00 H new ATOM 0 HD22 LEU A 18 18.369 10.732 -21.773 1.00 0.00 H new ATOM 0 HD23 LEU A 18 18.877 11.942 -20.571 1.00 0.00 H new ATOM 302 N ARG A 19 16.076 11.928 -17.595 1.00 0.00 N ATOM 303 CA ARG A 19 14.657 12.233 -17.448 1.00 0.00 C ATOM 304 C ARG A 19 13.966 12.270 -18.808 1.00 0.00 C ATOM 305 O ARG A 19 12.754 12.074 -18.904 1.00 0.00 O ATOM 306 CB ARG A 19 14.473 13.573 -16.734 1.00 0.00 C ATOM 307 CG ARG A 19 13.750 13.460 -15.403 1.00 0.00 C ATOM 308 CD ARG A 19 12.268 13.770 -15.546 1.00 0.00 C ATOM 309 NE ARG A 19 11.461 12.556 -15.634 1.00 0.00 N ATOM 310 CZ ARG A 19 10.134 12.558 -15.695 1.00 0.00 C ATOM 311 NH1 ARG A 19 9.468 13.705 -15.678 1.00 0.00 N ATOM 312 NH2 ARG A 19 9.470 11.412 -15.773 1.00 0.00 N ATOM 0 H ARG A 19 16.701 12.685 -17.318 1.00 0.00 H new ATOM 0 HA ARG A 19 14.201 11.445 -16.849 1.00 0.00 H new ATOM 0 HB2 ARG A 19 15.451 14.024 -16.569 1.00 0.00 H new ATOM 0 HB3 ARG A 19 13.916 14.248 -17.384 1.00 0.00 H new ATOM 0 HG2 ARG A 19 13.875 12.453 -15.004 1.00 0.00 H new ATOM 0 HG3 ARG A 19 14.199 14.146 -14.685 1.00 0.00 H new ATOM 0 HD2 ARG A 19 11.938 14.364 -14.694 1.00 0.00 H new ATOM 0 HD3 ARG A 19 12.109 14.377 -16.438 1.00 0.00 H new ATOM 0 HE ARG A 19 11.943 11.657 -15.649 1.00 0.00 H new ATOM 0 HH11 ARG A 19 9.975 14.588 -15.618 1.00 0.00 H new ATOM 0 HH12 ARG A 19 8.449 13.704 -15.725 1.00 0.00 H new ATOM 0 HH21 ARG A 19 9.978 10.528 -15.786 1.00 0.00 H new ATOM 0 HH22 ARG A 19 8.451 11.415 -15.820 1.00 0.00 H new ATOM 326 N ILE A 20 14.744 12.521 -19.855 1.00 0.00 N ATOM 327 CA ILE A 20 14.206 12.583 -21.209 1.00 0.00 C ATOM 328 C ILE A 20 13.995 11.185 -21.780 1.00 0.00 C ATOM 329 O ILE A 20 13.102 10.965 -22.597 1.00 0.00 O ATOM 330 CB ILE A 20 15.135 13.375 -22.148 1.00 0.00 C ATOM 331 CG1 ILE A 20 15.606 14.662 -21.468 1.00 0.00 C ATOM 332 CG2 ILE A 20 14.422 13.689 -23.455 1.00 0.00 C ATOM 333 CD1 ILE A 20 16.522 15.501 -22.332 1.00 0.00 C ATOM 0 H ILE A 20 15.749 12.685 -19.792 1.00 0.00 H new ATOM 0 HA ILE A 20 13.246 13.095 -21.145 1.00 0.00 H new ATOM 0 HB ILE A 20 16.010 12.764 -22.371 1.00 0.00 H new ATOM 0 HG12 ILE A 20 14.736 15.257 -21.191 1.00 0.00 H new ATOM 0 HG13 ILE A 20 16.125 14.406 -20.544 1.00 0.00 H new ATOM 0 HG21 ILE A 20 15.091 14.249 -24.109 1.00 0.00 H new ATOM 0 HG22 ILE A 20 14.132 12.759 -23.944 1.00 0.00 H new ATOM 0 HG23 ILE A 20 13.532 14.284 -23.250 1.00 0.00 H new ATOM 0 HD11 ILE A 20 16.817 16.397 -21.786 1.00 0.00 H new ATOM 0 HD12 ILE A 20 17.410 14.924 -22.588 1.00 0.00 H new ATOM 0 HD13 ILE A 20 16.000 15.787 -23.245 1.00 0.00 H new ATOM 345 N ALA A 21 14.824 10.242 -21.344 1.00 0.00 N ATOM 346 CA ALA A 21 14.726 8.864 -21.809 1.00 0.00 C ATOM 347 C ALA A 21 15.080 7.883 -20.697 1.00 0.00 C ATOM 348 O ALA A 21 16.202 7.383 -20.630 1.00 0.00 O ATOM 349 CB ALA A 21 15.631 8.648 -23.013 1.00 0.00 C ATOM 0 H ALA A 21 15.571 10.407 -20.669 1.00 0.00 H new ATOM 0 HA ALA A 21 13.694 8.679 -22.106 1.00 0.00 H new ATOM 0 HB1 ALA A 21 15.548 7.615 -23.350 1.00 0.00 H new ATOM 0 HB2 ALA A 21 15.331 9.318 -23.819 1.00 0.00 H new ATOM 0 HB3 ALA A 21 16.664 8.857 -22.734 1.00 0.00 H new ATOM 355 N ASN A 22 14.114 7.611 -19.825 1.00 0.00 N ATOM 356 CA ASN A 22 14.325 6.690 -18.714 1.00 0.00 C ATOM 357 C ASN A 22 14.068 5.249 -19.145 1.00 0.00 C ATOM 358 O ASN A 22 12.966 4.728 -18.976 1.00 0.00 O ATOM 359 CB ASN A 22 13.410 7.054 -17.542 1.00 0.00 C ATOM 360 CG ASN A 22 14.018 6.694 -16.200 1.00 0.00 C ATOM 361 OD1 ASN A 22 15.237 6.727 -16.030 1.00 0.00 O ATOM 362 ND2 ASN A 22 13.169 6.347 -15.240 1.00 0.00 N ATOM 0 H ASN A 22 13.178 8.015 -19.866 1.00 0.00 H new ATOM 0 HA ASN A 22 15.364 6.776 -18.396 1.00 0.00 H new ATOM 0 HB2 ASN A 22 13.200 8.123 -17.567 1.00 0.00 H new ATOM 0 HB3 ASN A 22 12.456 6.539 -17.656 1.00 0.00 H new ATOM 0 HD21 ASN A 22 13.520 6.094 -14.316 1.00 0.00 H new ATOM 0 HD22 ASN A 22 12.166 6.334 -15.426 1.00 0.00 H new ATOM 369 N GLN A 23 15.093 4.613 -19.703 1.00 0.00 N ATOM 370 CA GLN A 23 14.978 3.233 -20.159 1.00 0.00 C ATOM 371 C GLN A 23 14.922 2.271 -18.976 1.00 0.00 C ATOM 372 O GLN A 23 14.726 1.068 -19.149 1.00 0.00 O ATOM 373 CB GLN A 23 16.155 2.874 -21.068 1.00 0.00 C ATOM 374 CG GLN A 23 15.829 2.965 -22.550 1.00 0.00 C ATOM 375 CD GLN A 23 14.886 4.108 -22.870 1.00 0.00 C ATOM 376 OE1 GLN A 23 15.276 5.275 -22.848 1.00 0.00 O ATOM 377 NE2 GLN A 23 13.635 3.777 -23.171 1.00 0.00 N ATOM 0 H GLN A 23 16.012 5.031 -19.850 1.00 0.00 H new ATOM 0 HA GLN A 23 14.050 3.140 -20.724 1.00 0.00 H new ATOM 0 HB2 GLN A 23 16.990 3.539 -20.847 1.00 0.00 H new ATOM 0 HB3 GLN A 23 16.485 1.861 -20.839 1.00 0.00 H new ATOM 0 HG2 GLN A 23 16.753 3.092 -23.114 1.00 0.00 H new ATOM 0 HG3 GLN A 23 15.381 2.027 -22.878 1.00 0.00 H new ATOM 0 HE21 GLN A 23 13.354 2.796 -23.177 1.00 0.00 H new ATOM 0 HE22 GLN A 23 12.955 4.503 -23.396 1.00 0.00 H new ATOM 386 N CYS A 24 15.096 2.810 -17.773 1.00 0.00 N ATOM 387 CA CYS A 24 15.067 2.001 -16.561 1.00 0.00 C ATOM 388 C CYS A 24 13.679 1.406 -16.338 1.00 0.00 C ATOM 389 O CYS A 24 13.507 0.188 -16.340 1.00 0.00 O ATOM 390 CB CYS A 24 15.474 2.844 -15.351 1.00 0.00 C ATOM 391 SG CYS A 24 15.061 2.087 -13.746 1.00 0.00 S ATOM 0 H CYS A 24 15.259 3.804 -17.612 1.00 0.00 H new ATOM 0 HA CYS A 24 15.778 1.184 -16.681 1.00 0.00 H new ATOM 0 HB2 CYS A 24 16.549 3.023 -15.391 1.00 0.00 H new ATOM 0 HB3 CYS A 24 14.986 3.817 -15.418 1.00 0.00 H new ATOM 396 N ASN A 25 12.693 2.276 -16.145 1.00 0.00 N ATOM 397 CA ASN A 25 11.320 1.837 -15.920 1.00 0.00 C ATOM 398 C ASN A 25 10.844 0.936 -17.055 1.00 0.00 C ATOM 399 O ASN A 25 10.134 -0.044 -16.827 1.00 0.00 O ATOM 400 CB ASN A 25 10.391 3.046 -15.790 1.00 0.00 C ATOM 401 CG ASN A 25 10.105 3.701 -17.127 1.00 0.00 C ATOM 402 OD1 ASN A 25 9.319 3.191 -17.925 1.00 0.00 O ATOM 403 ND2 ASN A 25 10.743 4.839 -17.377 1.00 0.00 N ATOM 0 H ASN A 25 12.819 3.288 -16.140 1.00 0.00 H new ATOM 0 HA ASN A 25 11.295 1.266 -14.992 1.00 0.00 H new ATOM 0 HB2 ASN A 25 9.452 2.732 -15.334 1.00 0.00 H new ATOM 0 HB3 ASN A 25 10.842 3.777 -15.119 1.00 0.00 H new ATOM 0 HD21 ASN A 25 10.590 5.326 -18.260 1.00 0.00 H new ATOM 0 HD22 ASN A 25 11.386 5.226 -16.686 1.00 0.00 H new ATOM 410 N TYR A 26 11.240 1.273 -18.277 1.00 0.00 N ATOM 411 CA TYR A 26 10.853 0.496 -19.448 1.00 0.00 C ATOM 412 C TYR A 26 11.570 -0.851 -19.470 1.00 0.00 C ATOM 413 O TYR A 26 11.013 -1.856 -19.910 1.00 0.00 O ATOM 414 CB TYR A 26 11.165 1.273 -20.728 1.00 0.00 C ATOM 415 CG TYR A 26 10.050 1.232 -21.748 1.00 0.00 C ATOM 416 CD1 TYR A 26 9.388 0.044 -22.036 1.00 0.00 C ATOM 417 CD2 TYR A 26 9.657 2.381 -22.424 1.00 0.00 C ATOM 418 CE1 TYR A 26 8.370 0.002 -22.968 1.00 0.00 C ATOM 419 CE2 TYR A 26 8.638 2.348 -23.357 1.00 0.00 C ATOM 420 CZ TYR A 26 7.998 1.156 -23.626 1.00 0.00 C ATOM 421 OH TYR A 26 6.983 1.118 -24.554 1.00 0.00 O ATOM 0 H TYR A 26 11.829 2.080 -18.482 1.00 0.00 H new ATOM 0 HA TYR A 26 9.780 0.315 -19.393 1.00 0.00 H new ATOM 0 HB2 TYR A 26 11.373 2.312 -20.471 1.00 0.00 H new ATOM 0 HB3 TYR A 26 12.072 0.868 -21.177 1.00 0.00 H new ATOM 0 HD1 TYR A 26 9.675 -0.862 -21.522 1.00 0.00 H new ATOM 0 HD2 TYR A 26 10.157 3.316 -22.217 1.00 0.00 H new ATOM 0 HE1 TYR A 26 7.867 -0.930 -23.181 1.00 0.00 H new ATOM 0 HE2 TYR A 26 8.344 3.250 -23.873 1.00 0.00 H new ATOM 0 HH TYR A 26 6.845 2.015 -24.924 1.00 0.00 H new ATOM 431 N ASP A 27 12.809 -0.861 -18.990 1.00 0.00 N ATOM 432 CA ASP A 27 13.604 -2.083 -18.952 1.00 0.00 C ATOM 433 C ASP A 27 13.067 -3.048 -17.899 1.00 0.00 C ATOM 434 O ASP A 27 12.949 -4.248 -18.144 1.00 0.00 O ATOM 435 CB ASP A 27 15.069 -1.755 -18.663 1.00 0.00 C ATOM 436 CG ASP A 27 15.848 -2.963 -18.179 1.00 0.00 C ATOM 437 OD1 ASP A 27 16.090 -3.878 -18.994 1.00 0.00 O ATOM 438 OD2 ASP A 27 16.216 -2.992 -16.986 1.00 0.00 O ATOM 0 H ASP A 27 13.284 -0.037 -18.622 1.00 0.00 H new ATOM 0 HA ASP A 27 13.534 -2.564 -19.928 1.00 0.00 H new ATOM 0 HB2 ASP A 27 15.536 -1.363 -19.567 1.00 0.00 H new ATOM 0 HB3 ASP A 27 15.121 -0.968 -17.911 1.00 0.00 H new ATOM 443 N CYS A 28 12.746 -2.514 -16.725 1.00 0.00 N ATOM 444 CA CYS A 28 12.223 -3.326 -15.633 1.00 0.00 C ATOM 445 C CYS A 28 11.036 -4.165 -16.098 1.00 0.00 C ATOM 446 O CYS A 28 11.061 -5.393 -16.022 1.00 0.00 O ATOM 447 CB CYS A 28 11.805 -2.435 -14.462 1.00 0.00 C ATOM 448 SG CYS A 28 13.193 -1.866 -13.428 1.00 0.00 S ATOM 0 H CYS A 28 12.839 -1.522 -16.506 1.00 0.00 H new ATOM 0 HA CYS A 28 13.014 -4.000 -15.304 1.00 0.00 H new ATOM 0 HB2 CYS A 28 11.276 -1.565 -14.852 1.00 0.00 H new ATOM 0 HB3 CYS A 28 11.100 -2.983 -13.836 1.00 0.00 H new ATOM 453 N LYS A 29 9.997 -3.492 -16.580 1.00 0.00 N ATOM 454 CA LYS A 29 8.800 -4.173 -17.059 1.00 0.00 C ATOM 455 C LYS A 29 9.122 -5.063 -18.255 1.00 0.00 C ATOM 456 O LYS A 29 8.468 -6.083 -18.478 1.00 0.00 O ATOM 457 CB LYS A 29 7.727 -3.152 -17.445 1.00 0.00 C ATOM 458 CG LYS A 29 7.446 -2.127 -16.360 1.00 0.00 C ATOM 459 CD LYS A 29 6.884 -0.840 -16.941 1.00 0.00 C ATOM 460 CE LYS A 29 5.419 -0.994 -17.321 1.00 0.00 C ATOM 461 NZ LYS A 29 4.665 0.279 -17.150 1.00 0.00 N ATOM 0 H LYS A 29 9.960 -2.475 -16.649 1.00 0.00 H new ATOM 0 HA LYS A 29 8.423 -4.801 -16.252 1.00 0.00 H new ATOM 0 HB2 LYS A 29 8.040 -2.633 -18.351 1.00 0.00 H new ATOM 0 HB3 LYS A 29 6.803 -3.680 -17.683 1.00 0.00 H new ATOM 0 HG2 LYS A 29 6.740 -2.542 -15.641 1.00 0.00 H new ATOM 0 HG3 LYS A 29 8.365 -1.911 -15.816 1.00 0.00 H new ATOM 0 HD2 LYS A 29 6.990 -0.035 -16.214 1.00 0.00 H new ATOM 0 HD3 LYS A 29 7.461 -0.554 -17.820 1.00 0.00 H new ATOM 0 HE2 LYS A 29 5.345 -1.323 -18.357 1.00 0.00 H new ATOM 0 HE3 LYS A 29 4.964 -1.771 -16.707 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 3.671 0.133 -17.419 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 4.714 0.580 -16.156 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 5.083 1.014 -17.755 1.00 0.00 H new ATOM 475 N LEU A 30 10.134 -4.673 -19.022 1.00 0.00 N ATOM 476 CA LEU A 30 10.545 -5.436 -20.195 1.00 0.00 C ATOM 477 C LEU A 30 10.870 -6.879 -19.819 1.00 0.00 C ATOM 478 O LEU A 30 10.350 -7.819 -20.420 1.00 0.00 O ATOM 479 CB LEU A 30 11.761 -4.782 -20.854 1.00 0.00 C ATOM 480 CG LEU A 30 11.613 -4.428 -22.334 1.00 0.00 C ATOM 481 CD1 LEU A 30 11.648 -2.921 -22.528 1.00 0.00 C ATOM 482 CD2 LEU A 30 12.705 -5.099 -23.155 1.00 0.00 C ATOM 0 H LEU A 30 10.686 -3.832 -18.852 1.00 0.00 H new ATOM 0 HA LEU A 30 9.716 -5.442 -20.903 1.00 0.00 H new ATOM 0 HB2 LEU A 30 12.000 -3.871 -20.305 1.00 0.00 H new ATOM 0 HB3 LEU A 30 12.613 -5.453 -20.745 1.00 0.00 H new ATOM 0 HG LEU A 30 10.648 -4.796 -22.681 1.00 0.00 H new ATOM 0 HD11 LEU A 30 11.541 -2.688 -23.587 1.00 0.00 H new ATOM 0 HD12 LEU A 30 10.830 -2.463 -21.972 1.00 0.00 H new ATOM 0 HD13 LEU A 30 12.598 -2.529 -22.164 1.00 0.00 H new ATOM 0 HD21 LEU A 30 12.584 -4.836 -24.206 1.00 0.00 H new ATOM 0 HD22 LEU A 30 13.681 -4.762 -22.807 1.00 0.00 H new ATOM 0 HD23 LEU A 30 12.633 -6.181 -23.041 1.00 0.00 H new ATOM 494 N ASP A 31 11.731 -7.045 -18.821 1.00 0.00 N ATOM 495 CA ASP A 31 12.123 -8.372 -18.363 1.00 0.00 C ATOM 496 C ASP A 31 11.509 -8.680 -17.000 1.00 0.00 C ATOM 497 O ASP A 31 10.629 -9.533 -16.882 1.00 0.00 O ATOM 498 CB ASP A 31 13.647 -8.479 -18.286 1.00 0.00 C ATOM 499 CG ASP A 31 14.233 -9.253 -19.450 1.00 0.00 C ATOM 500 OD1 ASP A 31 14.148 -8.759 -20.594 1.00 0.00 O ATOM 501 OD2 ASP A 31 14.777 -10.352 -19.218 1.00 0.00 O ATOM 0 H ASP A 31 12.171 -6.277 -18.314 1.00 0.00 H new ATOM 0 HA ASP A 31 11.751 -9.102 -19.082 1.00 0.00 H new ATOM 0 HB2 ASP A 31 14.078 -7.478 -18.266 1.00 0.00 H new ATOM 0 HB3 ASP A 31 13.927 -8.966 -17.352 1.00 0.00 H new ATOM 506 N LYS A 32 11.980 -7.981 -15.974 1.00 0.00 N ATOM 507 CA LYS A 32 11.479 -8.178 -14.619 1.00 0.00 C ATOM 508 C LYS A 32 9.954 -8.146 -14.593 1.00 0.00 C ATOM 509 O LYS A 32 9.324 -8.801 -13.762 1.00 0.00 O ATOM 510 CB LYS A 32 12.038 -7.102 -13.684 1.00 0.00 C ATOM 511 CG LYS A 32 13.546 -6.945 -13.771 1.00 0.00 C ATOM 512 CD LYS A 32 14.167 -6.756 -12.397 1.00 0.00 C ATOM 513 CE LYS A 32 15.661 -6.489 -12.493 1.00 0.00 C ATOM 514 NZ LYS A 32 16.262 -6.216 -11.158 1.00 0.00 N ATOM 0 H LYS A 32 12.709 -7.272 -16.055 1.00 0.00 H new ATOM 0 HA LYS A 32 11.811 -9.158 -14.275 1.00 0.00 H new ATOM 0 HB2 LYS A 32 11.567 -6.147 -13.920 1.00 0.00 H new ATOM 0 HB3 LYS A 32 11.765 -7.347 -12.658 1.00 0.00 H new ATOM 0 HG2 LYS A 32 13.977 -7.825 -14.248 1.00 0.00 H new ATOM 0 HG3 LYS A 32 13.788 -6.089 -14.401 1.00 0.00 H new ATOM 0 HD2 LYS A 32 13.680 -5.925 -11.887 1.00 0.00 H new ATOM 0 HD3 LYS A 32 13.993 -7.646 -11.792 1.00 0.00 H new ATOM 0 HE2 LYS A 32 16.155 -7.349 -12.945 1.00 0.00 H new ATOM 0 HE3 LYS A 32 15.836 -5.638 -13.151 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 17.242 -5.891 -11.279 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 15.710 -5.480 -10.673 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 16.254 -7.087 -10.589 1.00 0.00 H new ATOM 528 N HIS A 33 9.367 -7.382 -15.509 1.00 0.00 N ATOM 529 CA HIS A 33 7.915 -7.267 -15.591 1.00 0.00 C ATOM 530 C HIS A 33 7.353 -6.579 -14.352 1.00 0.00 C ATOM 531 O HIS A 33 6.231 -6.856 -13.931 1.00 0.00 O ATOM 532 CB HIS A 33 7.282 -8.650 -15.753 1.00 0.00 C ATOM 533 CG HIS A 33 6.016 -8.638 -16.554 1.00 0.00 C ATOM 534 ND1 HIS A 33 5.269 -9.772 -16.796 1.00 0.00 N ATOM 535 CD2 HIS A 33 5.366 -7.622 -17.168 1.00 0.00 C ATOM 536 CE1 HIS A 33 4.214 -9.453 -17.526 1.00 0.00 C ATOM 537 NE2 HIS A 33 4.250 -8.155 -17.765 1.00 0.00 N ATOM 0 H HIS A 33 9.874 -6.834 -16.204 1.00 0.00 H new ATOM 0 HA HIS A 33 7.672 -6.659 -16.463 1.00 0.00 H new ATOM 0 HB2 HIS A 33 8.000 -9.315 -16.233 1.00 0.00 H new ATOM 0 HB3 HIS A 33 7.074 -9.064 -14.766 1.00 0.00 H new ATOM 0 HD2 HIS A 33 5.669 -6.585 -17.185 1.00 0.00 H new ATOM 0 HE1 HIS A 33 3.452 -10.138 -17.869 1.00 0.00 H new ATOM 0 HE2 HIS A 33 3.561 -7.633 -18.306 1.00 0.00 H new ATOM 545 N ALA A 34 8.141 -5.680 -13.771 1.00 0.00 N ATOM 546 CA ALA A 34 7.722 -4.951 -12.581 1.00 0.00 C ATOM 547 C ALA A 34 6.431 -4.180 -12.836 1.00 0.00 C ATOM 548 O ALA A 34 5.835 -4.286 -13.908 1.00 0.00 O ATOM 549 CB ALA A 34 8.823 -4.004 -12.126 1.00 0.00 C ATOM 0 H ALA A 34 9.074 -5.439 -14.106 1.00 0.00 H new ATOM 0 HA ALA A 34 7.532 -5.676 -11.790 1.00 0.00 H new ATOM 0 HB1 ALA A 34 8.496 -3.466 -11.236 1.00 0.00 H new ATOM 0 HB2 ALA A 34 9.722 -4.576 -11.895 1.00 0.00 H new ATOM 0 HB3 ALA A 34 9.041 -3.291 -12.921 1.00 0.00 H new ATOM 555 N ARG A 35 6.003 -3.406 -11.843 1.00 0.00 N ATOM 556 CA ARG A 35 4.781 -2.620 -11.960 1.00 0.00 C ATOM 557 C ARG A 35 5.004 -1.398 -12.847 1.00 0.00 C ATOM 558 O ARG A 35 4.313 -1.211 -13.848 1.00 0.00 O ATOM 559 CB ARG A 35 4.299 -2.179 -10.577 1.00 0.00 C ATOM 560 CG ARG A 35 4.222 -3.313 -9.568 1.00 0.00 C ATOM 561 CD ARG A 35 3.945 -2.795 -8.166 1.00 0.00 C ATOM 562 NE ARG A 35 2.615 -2.201 -8.055 1.00 0.00 N ATOM 563 CZ ARG A 35 2.267 -1.352 -7.095 1.00 0.00 C ATOM 564 NH1 ARG A 35 3.146 -0.999 -6.167 1.00 0.00 N ATOM 565 NH2 ARG A 35 1.037 -0.854 -7.061 1.00 0.00 N ATOM 0 H ARG A 35 6.485 -3.307 -10.949 1.00 0.00 H new ATOM 0 HA ARG A 35 4.017 -3.247 -12.420 1.00 0.00 H new ATOM 0 HB2 ARG A 35 4.971 -1.410 -10.196 1.00 0.00 H new ATOM 0 HB3 ARG A 35 3.314 -1.722 -10.674 1.00 0.00 H new ATOM 0 HG2 ARG A 35 3.436 -4.009 -9.861 1.00 0.00 H new ATOM 0 HG3 ARG A 35 5.159 -3.869 -9.573 1.00 0.00 H new ATOM 0 HD2 ARG A 35 4.037 -3.614 -7.452 1.00 0.00 H new ATOM 0 HD3 ARG A 35 4.697 -2.053 -7.899 1.00 0.00 H new ATOM 0 HE ARG A 35 1.915 -2.452 -8.753 1.00 0.00 H new ATOM 0 HH11 ARG A 35 4.092 -1.380 -6.189 1.00 0.00 H new ATOM 0 HH12 ARG A 35 2.876 -0.347 -5.431 1.00 0.00 H new ATOM 0 HH21 ARG A 35 0.358 -1.123 -7.773 1.00 0.00 H new ATOM 0 HH22 ARG A 35 0.771 -0.202 -6.323 1.00 0.00 H new ATOM 579 N SER A 36 5.972 -0.569 -12.471 1.00 0.00 N ATOM 580 CA SER A 36 6.283 0.638 -13.229 1.00 0.00 C ATOM 581 C SER A 36 7.788 0.781 -13.429 1.00 0.00 C ATOM 582 O SER A 36 8.262 0.971 -14.548 1.00 0.00 O ATOM 583 CB SER A 36 5.733 1.872 -12.511 1.00 0.00 C ATOM 584 OG SER A 36 4.455 2.226 -13.012 1.00 0.00 O ATOM 0 H SER A 36 6.555 -0.711 -11.646 1.00 0.00 H new ATOM 0 HA SER A 36 5.810 0.555 -14.208 1.00 0.00 H new ATOM 0 HB2 SER A 36 5.666 1.674 -11.441 1.00 0.00 H new ATOM 0 HB3 SER A 36 6.421 2.708 -12.638 1.00 0.00 H new ATOM 0 HG SER A 36 4.124 3.016 -12.536 1.00 0.00 H new ATOM 590 N GLY A 37 8.536 0.687 -12.334 1.00 0.00 N ATOM 591 CA GLY A 37 9.981 0.809 -12.409 1.00 0.00 C ATOM 592 C GLY A 37 10.447 2.247 -12.310 1.00 0.00 C ATOM 593 O GLY A 37 9.901 3.130 -12.971 1.00 0.00 O ATOM 0 H GLY A 37 8.168 0.529 -11.396 1.00 0.00 H new ATOM 0 HA2 GLY A 37 10.434 0.227 -11.606 1.00 0.00 H new ATOM 0 HA3 GLY A 37 10.330 0.381 -13.349 1.00 0.00 H new ATOM 597 N GLU A 38 11.459 2.484 -11.481 1.00 0.00 N ATOM 598 CA GLU A 38 11.997 3.827 -11.297 1.00 0.00 C ATOM 599 C GLU A 38 13.437 3.772 -10.796 1.00 0.00 C ATOM 600 O GLU A 38 13.913 2.727 -10.352 1.00 0.00 O ATOM 601 CB GLU A 38 11.132 4.616 -10.312 1.00 0.00 C ATOM 602 CG GLU A 38 9.886 5.216 -10.941 1.00 0.00 C ATOM 603 CD GLU A 38 9.238 6.268 -10.062 1.00 0.00 C ATOM 604 OE1 GLU A 38 9.894 7.292 -9.778 1.00 0.00 O ATOM 605 OE2 GLU A 38 8.073 6.068 -9.659 1.00 0.00 O ATOM 0 H GLU A 38 11.922 1.764 -10.927 1.00 0.00 H new ATOM 0 HA GLU A 38 11.986 4.331 -12.263 1.00 0.00 H new ATOM 0 HB2 GLU A 38 10.836 3.959 -9.495 1.00 0.00 H new ATOM 0 HB3 GLU A 38 11.730 5.416 -9.876 1.00 0.00 H new ATOM 0 HG2 GLU A 38 10.146 5.661 -11.902 1.00 0.00 H new ATOM 0 HG3 GLU A 38 9.167 4.422 -11.142 1.00 0.00 H new ATOM 612 N CYS A 39 14.127 4.906 -10.870 1.00 0.00 N ATOM 613 CA CYS A 39 15.513 4.989 -10.426 1.00 0.00 C ATOM 614 C CYS A 39 15.633 5.858 -9.178 1.00 0.00 C ATOM 615 O CYS A 39 14.991 6.903 -9.072 1.00 0.00 O ATOM 616 CB CYS A 39 16.395 5.555 -11.541 1.00 0.00 C ATOM 617 SG CYS A 39 16.431 4.535 -13.051 1.00 0.00 S ATOM 0 H CYS A 39 13.748 5.780 -11.234 1.00 0.00 H new ATOM 0 HA CYS A 39 15.850 3.982 -10.181 1.00 0.00 H new ATOM 0 HB2 CYS A 39 16.041 6.553 -11.798 1.00 0.00 H new ATOM 0 HB3 CYS A 39 17.412 5.664 -11.165 1.00 0.00 H new ATOM 622 N PHE A 40 16.459 5.417 -8.234 1.00 0.00 N ATOM 623 CA PHE A 40 16.663 6.154 -6.992 1.00 0.00 C ATOM 624 C PHE A 40 18.053 5.886 -6.424 1.00 0.00 C ATOM 625 O PHE A 40 18.684 4.879 -6.745 1.00 0.00 O ATOM 626 CB PHE A 40 15.596 5.768 -5.965 1.00 0.00 C ATOM 627 CG PHE A 40 14.193 6.034 -6.429 1.00 0.00 C ATOM 628 CD1 PHE A 40 13.666 7.314 -6.386 1.00 0.00 C ATOM 629 CD2 PHE A 40 13.401 5.003 -6.909 1.00 0.00 C ATOM 630 CE1 PHE A 40 12.374 7.561 -6.812 1.00 0.00 C ATOM 631 CE2 PHE A 40 12.109 5.244 -7.337 1.00 0.00 C ATOM 632 CZ PHE A 40 11.595 6.525 -7.289 1.00 0.00 C ATOM 0 H PHE A 40 16.997 4.554 -8.306 1.00 0.00 H new ATOM 0 HA PHE A 40 16.578 7.218 -7.211 1.00 0.00 H new ATOM 0 HB2 PHE A 40 15.697 4.709 -5.729 1.00 0.00 H new ATOM 0 HB3 PHE A 40 15.775 6.319 -5.042 1.00 0.00 H new ATOM 0 HD1 PHE A 40 14.271 8.128 -6.016 1.00 0.00 H new ATOM 0 HD2 PHE A 40 13.798 3.999 -6.949 1.00 0.00 H new ATOM 0 HE1 PHE A 40 11.974 8.563 -6.772 1.00 0.00 H new ATOM 0 HE2 PHE A 40 11.502 4.432 -7.709 1.00 0.00 H new ATOM 0 HZ PHE A 40 10.586 6.716 -7.624 1.00 0.00 H new ATOM 642 N TYR A 41 18.525 6.795 -5.577 1.00 0.00 N ATOM 643 CA TYR A 41 19.841 6.660 -4.966 1.00 0.00 C ATOM 644 C TYR A 41 19.812 5.645 -3.828 1.00 0.00 C ATOM 645 O TYR A 41 18.770 5.413 -3.214 1.00 0.00 O ATOM 646 CB TYR A 41 20.325 8.014 -4.444 1.00 0.00 C ATOM 647 CG TYR A 41 20.629 9.012 -5.539 1.00 0.00 C ATOM 648 CD1 TYR A 41 19.645 9.868 -6.018 1.00 0.00 C ATOM 649 CD2 TYR A 41 21.900 9.098 -6.094 1.00 0.00 C ATOM 650 CE1 TYR A 41 19.918 10.780 -7.019 1.00 0.00 C ATOM 651 CE2 TYR A 41 22.182 10.008 -7.094 1.00 0.00 C ATOM 652 CZ TYR A 41 21.188 10.847 -7.553 1.00 0.00 C ATOM 653 OH TYR A 41 21.465 11.754 -8.550 1.00 0.00 O ATOM 0 H TYR A 41 18.015 7.633 -5.298 1.00 0.00 H new ATOM 0 HA TYR A 41 20.533 6.303 -5.729 1.00 0.00 H new ATOM 0 HB2 TYR A 41 19.565 8.432 -3.784 1.00 0.00 H new ATOM 0 HB3 TYR A 41 21.221 7.863 -3.843 1.00 0.00 H new ATOM 0 HD1 TYR A 41 18.650 9.820 -5.601 1.00 0.00 H new ATOM 0 HD2 TYR A 41 22.681 8.442 -5.737 1.00 0.00 H new ATOM 0 HE1 TYR A 41 19.141 11.437 -7.382 1.00 0.00 H new ATOM 0 HE2 TYR A 41 23.175 10.062 -7.514 1.00 0.00 H new ATOM 0 HH TYR A 41 22.405 11.672 -8.814 1.00 0.00 H new ATOM 663 N ASP A 42 20.963 5.043 -3.551 1.00 0.00 N ATOM 664 CA ASP A 42 21.071 4.053 -2.486 1.00 0.00 C ATOM 665 C ASP A 42 21.806 4.630 -1.280 1.00 0.00 C ATOM 666 O ASP A 42 22.079 5.829 -1.224 1.00 0.00 O ATOM 667 CB ASP A 42 21.798 2.805 -2.991 1.00 0.00 C ATOM 668 CG ASP A 42 23.302 2.907 -2.832 1.00 0.00 C ATOM 669 OD1 ASP A 42 23.846 4.016 -3.020 1.00 0.00 O ATOM 670 OD2 ASP A 42 23.936 1.878 -2.519 1.00 0.00 O ATOM 0 H ASP A 42 21.835 5.223 -4.049 1.00 0.00 H new ATOM 0 HA ASP A 42 20.063 3.777 -2.178 1.00 0.00 H new ATOM 0 HB2 ASP A 42 21.436 1.932 -2.447 1.00 0.00 H new ATOM 0 HB3 ASP A 42 21.557 2.648 -4.042 1.00 0.00 H new ATOM 675 N GLU A 43 22.121 3.769 -0.317 1.00 0.00 N ATOM 676 CA GLU A 43 22.822 4.196 0.888 1.00 0.00 C ATOM 677 C GLU A 43 24.091 4.967 0.536 1.00 0.00 C ATOM 678 O GLU A 43 24.427 5.961 1.180 1.00 0.00 O ATOM 679 CB GLU A 43 23.172 2.986 1.757 1.00 0.00 C ATOM 680 CG GLU A 43 21.982 2.092 2.064 1.00 0.00 C ATOM 681 CD GLU A 43 21.824 1.820 3.547 1.00 0.00 C ATOM 682 OE1 GLU A 43 21.347 2.722 4.267 1.00 0.00 O ATOM 683 OE2 GLU A 43 22.178 0.707 3.988 1.00 0.00 O ATOM 0 H GLU A 43 21.902 2.773 -0.348 1.00 0.00 H new ATOM 0 HA GLU A 43 22.160 4.857 1.447 1.00 0.00 H new ATOM 0 HB2 GLU A 43 23.938 2.397 1.253 1.00 0.00 H new ATOM 0 HB3 GLU A 43 23.604 3.336 2.694 1.00 0.00 H new ATOM 0 HG2 GLU A 43 21.073 2.560 1.686 1.00 0.00 H new ATOM 0 HG3 GLU A 43 22.097 1.146 1.535 1.00 0.00 H new ATOM 690 N LYS A 44 24.794 4.500 -0.491 1.00 0.00 N ATOM 691 CA LYS A 44 26.026 5.144 -0.931 1.00 0.00 C ATOM 692 C LYS A 44 25.735 6.220 -1.972 1.00 0.00 C ATOM 693 O LYS A 44 26.567 6.504 -2.834 1.00 0.00 O ATOM 694 CB LYS A 44 26.989 4.106 -1.511 1.00 0.00 C ATOM 695 CG LYS A 44 27.865 3.438 -0.465 1.00 0.00 C ATOM 696 CD LYS A 44 29.337 3.527 -0.831 1.00 0.00 C ATOM 697 CE LYS A 44 30.205 2.765 0.159 1.00 0.00 C ATOM 698 NZ LYS A 44 30.810 3.668 1.176 1.00 0.00 N ATOM 0 H LYS A 44 24.531 3.678 -1.034 1.00 0.00 H new ATOM 0 HA LYS A 44 26.489 5.617 -0.065 1.00 0.00 H new ATOM 0 HB2 LYS A 44 26.414 3.341 -2.034 1.00 0.00 H new ATOM 0 HB3 LYS A 44 27.626 4.588 -2.252 1.00 0.00 H new ATOM 0 HG2 LYS A 44 27.701 3.910 0.504 1.00 0.00 H new ATOM 0 HG3 LYS A 44 27.577 2.392 -0.363 1.00 0.00 H new ATOM 0 HD2 LYS A 44 29.489 3.126 -1.833 1.00 0.00 H new ATOM 0 HD3 LYS A 44 29.644 4.573 -0.856 1.00 0.00 H new ATOM 0 HE2 LYS A 44 29.604 2.006 0.659 1.00 0.00 H new ATOM 0 HE3 LYS A 44 30.996 2.242 -0.379 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 31.394 3.111 1.832 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 31.404 4.377 0.701 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 30.055 4.148 1.707 1.00 0.00 H new ATOM 712 N ARG A 45 24.551 6.817 -1.885 1.00 0.00 N ATOM 713 CA ARG A 45 24.151 7.862 -2.819 1.00 0.00 C ATOM 714 C ARG A 45 24.364 7.413 -4.262 1.00 0.00 C ATOM 715 O ARG A 45 24.852 8.176 -5.095 1.00 0.00 O ATOM 716 CB ARG A 45 24.942 9.145 -2.552 1.00 0.00 C ATOM 717 CG ARG A 45 24.875 9.610 -1.106 1.00 0.00 C ATOM 718 CD ARG A 45 23.998 10.843 -0.958 1.00 0.00 C ATOM 719 NE ARG A 45 23.701 11.138 0.441 1.00 0.00 N ATOM 720 CZ ARG A 45 23.245 12.312 0.864 1.00 0.00 C ATOM 721 NH1 ARG A 45 23.034 13.295 0.000 1.00 0.00 N ATOM 722 NH2 ARG A 45 22.997 12.504 2.154 1.00 0.00 N ATOM 0 H ARG A 45 23.852 6.595 -1.177 1.00 0.00 H new ATOM 0 HA ARG A 45 23.089 8.059 -2.670 1.00 0.00 H new ATOM 0 HB2 ARG A 45 25.985 8.983 -2.825 1.00 0.00 H new ATOM 0 HB3 ARG A 45 24.563 9.937 -3.198 1.00 0.00 H new ATOM 0 HG2 ARG A 45 24.484 8.807 -0.482 1.00 0.00 H new ATOM 0 HG3 ARG A 45 25.880 9.832 -0.747 1.00 0.00 H new ATOM 0 HD2 ARG A 45 24.497 11.700 -1.411 1.00 0.00 H new ATOM 0 HD3 ARG A 45 23.066 10.692 -1.503 1.00 0.00 H new ATOM 0 HE ARG A 45 23.852 10.402 1.131 1.00 0.00 H new ATOM 0 HH11 ARG A 45 23.222 13.151 -0.992 1.00 0.00 H new ATOM 0 HH12 ARG A 45 22.684 14.195 0.327 1.00 0.00 H new ATOM 0 HH21 ARG A 45 23.157 11.750 2.822 1.00 0.00 H new ATOM 0 HH22 ARG A 45 22.647 13.406 2.477 1.00 0.00 H new ATOM 736 N ASN A 46 23.996 6.168 -4.549 1.00 0.00 N ATOM 737 CA ASN A 46 24.148 5.617 -5.890 1.00 0.00 C ATOM 738 C ASN A 46 22.788 5.392 -6.543 1.00 0.00 C ATOM 739 O ASN A 46 21.980 4.595 -6.063 1.00 0.00 O ATOM 740 CB ASN A 46 24.925 4.299 -5.838 1.00 0.00 C ATOM 741 CG ASN A 46 26.256 4.441 -5.125 1.00 0.00 C ATOM 742 OD1 ASN A 46 26.897 5.491 -5.188 1.00 0.00 O ATOM 743 ND2 ASN A 46 26.678 3.383 -4.444 1.00 0.00 N ATOM 0 H ASN A 46 23.591 5.523 -3.871 1.00 0.00 H new ATOM 0 HA ASN A 46 24.705 6.336 -6.490 1.00 0.00 H new ATOM 0 HB2 ASN A 46 24.323 3.545 -5.331 1.00 0.00 H new ATOM 0 HB3 ASN A 46 25.096 3.941 -6.853 1.00 0.00 H new ATOM 0 HD21 ASN A 46 27.567 3.419 -3.945 1.00 0.00 H new ATOM 0 HD22 ASN A 46 26.114 2.534 -4.420 1.00 0.00 H new ATOM 750 N LEU A 47 22.541 6.098 -7.641 1.00 0.00 N ATOM 751 CA LEU A 47 21.278 5.976 -8.362 1.00 0.00 C ATOM 752 C LEU A 47 21.219 4.664 -9.138 1.00 0.00 C ATOM 753 O LEU A 47 21.979 4.457 -10.083 1.00 0.00 O ATOM 754 CB LEU A 47 21.098 7.156 -9.318 1.00 0.00 C ATOM 755 CG LEU A 47 19.830 7.989 -9.124 1.00 0.00 C ATOM 756 CD1 LEU A 47 19.888 9.252 -9.969 1.00 0.00 C ATOM 757 CD2 LEU A 47 18.595 7.170 -9.469 1.00 0.00 C ATOM 0 H LEU A 47 23.198 6.761 -8.052 1.00 0.00 H new ATOM 0 HA LEU A 47 20.469 5.982 -7.632 1.00 0.00 H new ATOM 0 HB2 LEU A 47 21.961 7.815 -9.217 1.00 0.00 H new ATOM 0 HB3 LEU A 47 21.106 6.775 -10.339 1.00 0.00 H new ATOM 0 HG LEU A 47 19.766 8.280 -8.076 1.00 0.00 H new ATOM 0 HD11 LEU A 47 18.978 9.833 -9.819 1.00 0.00 H new ATOM 0 HD12 LEU A 47 20.752 9.848 -9.674 1.00 0.00 H new ATOM 0 HD13 LEU A 47 19.976 8.982 -11.021 1.00 0.00 H new ATOM 0 HD21 LEU A 47 17.703 7.779 -9.325 1.00 0.00 H new ATOM 0 HD22 LEU A 47 18.651 6.848 -10.509 1.00 0.00 H new ATOM 0 HD23 LEU A 47 18.546 6.295 -8.821 1.00 0.00 H new ATOM 769 N GLN A 48 20.310 3.783 -8.733 1.00 0.00 N ATOM 770 CA GLN A 48 20.151 2.492 -9.391 1.00 0.00 C ATOM 771 C GLN A 48 18.728 2.318 -9.912 1.00 0.00 C ATOM 772 O GLN A 48 17.814 3.037 -9.505 1.00 0.00 O ATOM 773 CB GLN A 48 20.496 1.357 -8.426 1.00 0.00 C ATOM 774 CG GLN A 48 21.990 1.136 -8.256 1.00 0.00 C ATOM 775 CD GLN A 48 22.336 0.479 -6.934 1.00 0.00 C ATOM 776 OE1 GLN A 48 23.047 -0.526 -6.894 1.00 0.00 O ATOM 777 NE2 GLN A 48 21.835 1.045 -5.843 1.00 0.00 N ATOM 0 H GLN A 48 19.673 3.940 -7.952 1.00 0.00 H new ATOM 0 HA GLN A 48 20.835 2.458 -10.239 1.00 0.00 H new ATOM 0 HB2 GLN A 48 20.056 1.573 -7.452 1.00 0.00 H new ATOM 0 HB3 GLN A 48 20.039 0.435 -8.785 1.00 0.00 H new ATOM 0 HG2 GLN A 48 22.357 0.515 -9.073 1.00 0.00 H new ATOM 0 HG3 GLN A 48 22.506 2.094 -8.327 1.00 0.00 H new ATOM 0 HE21 GLN A 48 21.251 1.877 -5.923 1.00 0.00 H new ATOM 0 HE22 GLN A 48 22.034 0.648 -4.925 1.00 0.00 H new ATOM 786 N CYS A 49 18.546 1.359 -10.814 1.00 0.00 N ATOM 787 CA CYS A 49 17.235 1.091 -11.391 1.00 0.00 C ATOM 788 C CYS A 49 16.414 0.183 -10.479 1.00 0.00 C ATOM 789 O CYS A 49 16.455 -1.041 -10.605 1.00 0.00 O ATOM 790 CB CYS A 49 17.384 0.445 -12.770 1.00 0.00 C ATOM 791 SG CYS A 49 15.815 0.254 -13.676 1.00 0.00 S ATOM 0 H CYS A 49 19.291 0.755 -11.161 1.00 0.00 H new ATOM 0 HA CYS A 49 16.711 2.041 -11.496 1.00 0.00 H new ATOM 0 HB2 CYS A 49 18.066 1.047 -13.370 1.00 0.00 H new ATOM 0 HB3 CYS A 49 17.845 -0.536 -12.652 1.00 0.00 H new ATOM 796 N ILE A 50 15.670 0.792 -9.562 1.00 0.00 N ATOM 797 CA ILE A 50 14.839 0.040 -8.630 1.00 0.00 C ATOM 798 C ILE A 50 13.477 -0.273 -9.238 1.00 0.00 C ATOM 799 O ILE A 50 12.703 0.631 -9.556 1.00 0.00 O ATOM 800 CB ILE A 50 14.636 0.808 -7.311 1.00 0.00 C ATOM 801 CG1 ILE A 50 15.942 0.855 -6.516 1.00 0.00 C ATOM 802 CG2 ILE A 50 13.531 0.163 -6.487 1.00 0.00 C ATOM 803 CD1 ILE A 50 16.374 2.257 -6.145 1.00 0.00 C ATOM 0 H ILE A 50 15.626 1.804 -9.445 1.00 0.00 H new ATOM 0 HA ILE A 50 15.364 -0.892 -8.421 1.00 0.00 H new ATOM 0 HB ILE A 50 14.339 1.830 -7.545 1.00 0.00 H new ATOM 0 HG12 ILE A 50 15.825 0.267 -5.606 1.00 0.00 H new ATOM 0 HG13 ILE A 50 16.731 0.383 -7.101 1.00 0.00 H new ATOM 0 HG21 ILE A 50 13.399 0.717 -5.558 1.00 0.00 H new ATOM 0 HG22 ILE A 50 12.600 0.177 -7.053 1.00 0.00 H new ATOM 0 HG23 ILE A 50 13.802 -0.868 -6.259 1.00 0.00 H new ATOM 0 HD11 ILE A 50 17.307 2.214 -5.583 1.00 0.00 H new ATOM 0 HD12 ILE A 50 16.523 2.844 -7.051 1.00 0.00 H new ATOM 0 HD13 ILE A 50 15.603 2.725 -5.533 1.00 0.00 H new ATOM 815 N CYS A 51 13.188 -1.561 -9.397 1.00 0.00 N ATOM 816 CA CYS A 51 11.918 -1.995 -9.966 1.00 0.00 C ATOM 817 C CYS A 51 10.900 -2.285 -8.866 1.00 0.00 C ATOM 818 O CYS A 51 11.259 -2.442 -7.699 1.00 0.00 O ATOM 819 CB CYS A 51 12.122 -3.242 -10.829 1.00 0.00 C ATOM 820 SG CYS A 51 13.533 -3.130 -11.975 1.00 0.00 S ATOM 0 H CYS A 51 13.817 -2.322 -9.140 1.00 0.00 H new ATOM 0 HA CYS A 51 11.533 -1.188 -10.590 1.00 0.00 H new ATOM 0 HB2 CYS A 51 12.265 -4.103 -10.176 1.00 0.00 H new ATOM 0 HB3 CYS A 51 11.214 -3.425 -11.404 1.00 0.00 H new ATOM 825 N ASP A 52 9.630 -2.356 -9.247 1.00 0.00 N ATOM 826 CA ASP A 52 8.559 -2.628 -8.295 1.00 0.00 C ATOM 827 C ASP A 52 8.020 -4.043 -8.474 1.00 0.00 C ATOM 828 O ASP A 52 7.572 -4.415 -9.559 1.00 0.00 O ATOM 829 CB ASP A 52 7.428 -1.612 -8.462 1.00 0.00 C ATOM 830 CG ASP A 52 6.873 -1.140 -7.133 1.00 0.00 C ATOM 831 OD1 ASP A 52 6.532 -1.999 -6.293 1.00 0.00 O ATOM 832 OD2 ASP A 52 6.780 0.089 -6.933 1.00 0.00 O ATOM 0 H ASP A 52 9.316 -2.229 -10.209 1.00 0.00 H new ATOM 0 HA ASP A 52 8.969 -2.540 -7.289 1.00 0.00 H new ATOM 0 HB2 ASP A 52 7.795 -0.754 -9.025 1.00 0.00 H new ATOM 0 HB3 ASP A 52 6.626 -2.059 -9.049 1.00 0.00 H new ATOM 837 N TYR A 53 8.066 -4.829 -7.404 1.00 0.00 N ATOM 838 CA TYR A 53 7.585 -6.204 -7.443 1.00 0.00 C ATOM 839 C TYR A 53 6.472 -6.422 -6.424 1.00 0.00 C ATOM 840 O TYR A 53 6.715 -6.450 -5.217 1.00 0.00 O ATOM 841 CB TYR A 53 8.735 -7.177 -7.175 1.00 0.00 C ATOM 842 CG TYR A 53 9.343 -7.758 -8.431 1.00 0.00 C ATOM 843 CD1 TYR A 53 10.404 -7.128 -9.070 1.00 0.00 C ATOM 844 CD2 TYR A 53 8.856 -8.938 -8.980 1.00 0.00 C ATOM 845 CE1 TYR A 53 10.961 -7.655 -10.218 1.00 0.00 C ATOM 846 CE2 TYR A 53 9.409 -9.474 -10.128 1.00 0.00 C ATOM 847 CZ TYR A 53 10.461 -8.828 -10.743 1.00 0.00 C ATOM 848 OH TYR A 53 11.014 -9.357 -11.887 1.00 0.00 O ATOM 0 H TYR A 53 8.432 -4.536 -6.498 1.00 0.00 H new ATOM 0 HA TYR A 53 7.183 -6.392 -8.438 1.00 0.00 H new ATOM 0 HB2 TYR A 53 9.512 -6.661 -6.611 1.00 0.00 H new ATOM 0 HB3 TYR A 53 8.372 -7.991 -6.547 1.00 0.00 H new ATOM 0 HD1 TYR A 53 10.800 -6.210 -8.661 1.00 0.00 H new ATOM 0 HD2 TYR A 53 8.031 -9.445 -8.502 1.00 0.00 H new ATOM 0 HE1 TYR A 53 11.784 -7.151 -10.702 1.00 0.00 H new ATOM 0 HE2 TYR A 53 9.020 -10.393 -10.541 1.00 0.00 H new ATOM 0 HH TYR A 53 10.308 -9.519 -12.547 1.00 0.00 H new ATOM 858 N CYS A 54 5.248 -6.577 -6.918 1.00 0.00 N ATOM 859 CA CYS A 54 4.095 -6.792 -6.052 1.00 0.00 C ATOM 860 C CYS A 54 2.867 -7.182 -6.869 1.00 0.00 C ATOM 861 O CYS A 54 2.215 -8.187 -6.587 1.00 0.00 O ATOM 862 CB CYS A 54 3.800 -5.532 -5.237 1.00 0.00 C ATOM 863 SG CYS A 54 4.314 -5.636 -3.493 1.00 0.00 S ATOM 0 H CYS A 54 5.029 -6.558 -7.914 1.00 0.00 H new ATOM 0 HA CYS A 54 4.331 -7.609 -5.371 1.00 0.00 H new ATOM 0 HB2 CYS A 54 4.303 -4.685 -5.703 1.00 0.00 H new ATOM 0 HB3 CYS A 54 2.730 -5.328 -5.278 1.00 0.00 H new ATOM 868 N GLU A 55 2.558 -6.380 -7.883 1.00 0.00 N ATOM 869 CA GLU A 55 1.408 -6.641 -8.741 1.00 0.00 C ATOM 870 C GLU A 55 1.855 -7.083 -10.132 1.00 0.00 C ATOM 871 O GLU A 55 3.031 -7.374 -10.354 1.00 0.00 O ATOM 872 CB GLU A 55 0.530 -5.393 -8.848 1.00 0.00 C ATOM 873 CG GLU A 55 0.157 -4.793 -7.503 1.00 0.00 C ATOM 874 CD GLU A 55 -0.741 -3.579 -7.634 1.00 0.00 C ATOM 875 OE1 GLU A 55 -1.051 -3.190 -8.779 1.00 0.00 O ATOM 876 OE2 GLU A 55 -1.135 -3.018 -6.590 1.00 0.00 O ATOM 0 H GLU A 55 3.088 -5.544 -8.130 1.00 0.00 H new ATOM 0 HA GLU A 55 0.828 -7.447 -8.292 1.00 0.00 H new ATOM 0 HB2 GLU A 55 1.053 -4.641 -9.439 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -0.382 -5.646 -9.389 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -0.346 -5.549 -6.899 1.00 0.00 H new ATOM 0 HG3 GLU A 55 1.066 -4.512 -6.970 1.00 0.00 H new ATOM 883 N TYR A 56 0.910 -7.131 -11.063 1.00 0.00 N ATOM 884 CA TYR A 56 1.205 -7.540 -12.431 1.00 0.00 C ATOM 885 C TYR A 56 1.606 -6.340 -13.284 1.00 0.00 C ATOM 886 O TYR A 56 0.920 -5.990 -14.242 1.00 0.00 O ATOM 887 CB TYR A 56 -0.008 -8.236 -13.050 1.00 0.00 C ATOM 888 CG TYR A 56 0.262 -8.822 -14.418 1.00 0.00 C ATOM 889 CD1 TYR A 56 1.200 -9.832 -14.590 1.00 0.00 C ATOM 890 CD2 TYR A 56 -0.420 -8.365 -15.538 1.00 0.00 C ATOM 891 CE1 TYR A 56 1.451 -10.370 -15.837 1.00 0.00 C ATOM 892 CE2 TYR A 56 -0.177 -8.897 -16.790 1.00 0.00 C ATOM 893 CZ TYR A 56 0.760 -9.899 -16.934 1.00 0.00 C ATOM 894 OH TYR A 56 1.006 -10.432 -18.179 1.00 0.00 O ATOM 0 H TYR A 56 -0.067 -6.892 -10.896 1.00 0.00 H new ATOM 0 HA TYR A 56 2.041 -8.238 -12.402 1.00 0.00 H new ATOM 0 HB2 TYR A 56 -0.340 -9.031 -12.382 1.00 0.00 H new ATOM 0 HB3 TYR A 56 -0.827 -7.521 -13.126 1.00 0.00 H new ATOM 0 HD1 TYR A 56 1.743 -10.203 -13.733 1.00 0.00 H new ATOM 0 HD2 TYR A 56 -1.153 -7.580 -15.429 1.00 0.00 H new ATOM 0 HE1 TYR A 56 2.184 -11.155 -15.953 1.00 0.00 H new ATOM 0 HE2 TYR A 56 -0.717 -8.531 -17.650 1.00 0.00 H new ATOM 0 HH TYR A 56 0.436 -9.991 -18.842 1.00 0.00 H new TER 904 TYR A 56