USER MOD reduce.3.24.130724 H: found=0, std=0, add=423, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 420 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 15 LYS NZ :NH3+ -143:sc= 0 (180deg=0) USER MOD Set 1.2: A 21 GLN : amide:sc= -0.758 K(o=-0.76,f=-5.4!) USER MOD Set 2.1: A 8 TYR OH : rot -78:sc= 0.0303 USER MOD Set 2.2: A 11 TYR OH : rot 109:sc= 1.25 USER MOD Single : A 1 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 1 GLN N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ -156:sc= -0.0467 (180deg=-0.281) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= -1.25 K(o=-1.3,f=-0.62) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 ASN : amide:sc= -1.24! K(o=-1.2!,f=0.16) USER MOD Single : A 23 ASN : amide:sc= -0.161 X(o=-0.16,f=-0.45) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 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 44 ASN : amide:sc= -0.583 K(o=-0.58,f=-1.4) USER MOD Single : A 46 GLN : amide:sc= -1.09 K(o=-1.1,f=-6.5!) USER MOD Single : A 51 TYR OH : rot 21:sc= -0.462 USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 7.297 -3.312 -2.274 1.00 0.00 N ATOM 2 CA GLN A 1 7.415 -2.650 -3.568 1.00 0.00 C ATOM 3 C GLN A 1 7.585 -1.145 -3.396 1.00 0.00 C ATOM 4 O GLN A 1 6.721 -0.473 -2.833 1.00 0.00 O ATOM 5 CB GLN A 1 6.184 -2.942 -4.428 1.00 0.00 C ATOM 6 CG GLN A 1 6.345 -2.527 -5.882 1.00 0.00 C ATOM 7 CD GLN A 1 5.095 -1.881 -6.446 1.00 0.00 C ATOM 8 OE1 GLN A 1 4.985 -0.656 -6.498 1.00 0.00 O ATOM 9 NE2 GLN A 1 4.145 -2.704 -6.874 1.00 0.00 N ATOM 0 H1 GLN A 1 7.182 -4.336 -2.417 1.00 0.00 H new ATOM 0 H2 GLN A 1 8.155 -3.135 -1.714 1.00 0.00 H new ATOM 0 H3 GLN A 1 6.469 -2.938 -1.767 1.00 0.00 H new ATOM 0 HA GLN A 1 8.300 -3.042 -4.069 1.00 0.00 H new ATOM 0 HB2 GLN A 1 5.966 -4.009 -4.385 1.00 0.00 H new ATOM 0 HB3 GLN A 1 5.324 -2.424 -4.004 1.00 0.00 H new ATOM 0 HG2 GLN A 1 7.179 -1.831 -5.967 1.00 0.00 H new ATOM 0 HG3 GLN A 1 6.598 -3.402 -6.480 1.00 0.00 H new ATOM 0 HE21 GLN A 1 4.279 -3.713 -6.812 1.00 0.00 H new ATOM 0 HE22 GLN A 1 3.282 -2.327 -7.265 1.00 0.00 H new ATOM 18 N ASP A 2 8.704 -0.621 -3.884 1.00 0.00 N ATOM 19 CA ASP A 2 8.987 0.806 -3.785 1.00 0.00 C ATOM 20 C ASP A 2 7.830 1.630 -4.340 1.00 0.00 C ATOM 21 O ASP A 2 7.663 1.747 -5.555 1.00 0.00 O ATOM 22 CB ASP A 2 10.277 1.145 -4.534 1.00 0.00 C ATOM 23 CG ASP A 2 11.495 1.121 -3.631 1.00 0.00 C ATOM 24 OD1 ASP A 2 12.047 0.023 -3.409 1.00 0.00 O ATOM 25 OD2 ASP A 2 11.896 2.200 -3.148 1.00 0.00 O ATOM 0 H ASP A 2 9.430 -1.163 -4.352 1.00 0.00 H new ATOM 0 HA ASP A 2 9.112 1.054 -2.731 1.00 0.00 H new ATOM 0 HB2 ASP A 2 10.418 0.434 -5.348 1.00 0.00 H new ATOM 0 HB3 ASP A 2 10.183 2.133 -4.986 1.00 0.00 H new ATOM 30 N LYS A 3 7.031 2.198 -3.443 1.00 0.00 N ATOM 31 CA LYS A 3 5.888 3.011 -3.842 1.00 0.00 C ATOM 32 C LYS A 3 6.336 4.403 -4.277 1.00 0.00 C ATOM 33 O LYS A 3 5.640 5.084 -5.030 1.00 0.00 O ATOM 34 CB LYS A 3 4.888 3.122 -2.690 1.00 0.00 C ATOM 35 CG LYS A 3 3.773 4.122 -2.946 1.00 0.00 C ATOM 36 CD LYS A 3 2.481 3.703 -2.265 1.00 0.00 C ATOM 37 CE LYS A 3 1.506 3.081 -3.253 1.00 0.00 C ATOM 38 NZ LYS A 3 0.999 4.080 -4.234 1.00 0.00 N ATOM 0 H LYS A 3 7.154 2.110 -2.434 1.00 0.00 H new ATOM 0 HA LYS A 3 5.405 2.523 -4.688 1.00 0.00 H new ATOM 0 HB2 LYS A 3 4.450 2.141 -2.505 1.00 0.00 H new ATOM 0 HB3 LYS A 3 5.421 3.409 -1.784 1.00 0.00 H new ATOM 0 HG2 LYS A 3 4.074 5.105 -2.584 1.00 0.00 H new ATOM 0 HG3 LYS A 3 3.606 4.215 -4.019 1.00 0.00 H new ATOM 0 HD2 LYS A 3 2.702 2.989 -1.472 1.00 0.00 H new ATOM 0 HD3 LYS A 3 2.019 4.570 -1.794 1.00 0.00 H new ATOM 0 HE2 LYS A 3 1.998 2.267 -3.785 1.00 0.00 H new ATOM 0 HE3 LYS A 3 0.667 2.646 -2.710 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 0.082 3.764 -4.608 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 0.883 5.000 -3.764 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 1.678 4.174 -5.016 1.00 0.00 H new ATOM 52 N CYS A 4 7.504 4.820 -3.798 1.00 0.00 N ATOM 53 CA CYS A 4 8.046 6.130 -4.137 1.00 0.00 C ATOM 54 C CYS A 4 8.069 6.335 -5.649 1.00 0.00 C ATOM 55 O CYS A 4 7.913 7.454 -6.139 1.00 0.00 O ATOM 56 CB CYS A 4 9.458 6.284 -3.569 1.00 0.00 C ATOM 57 SG CYS A 4 9.505 6.683 -1.792 1.00 0.00 S ATOM 0 H CYS A 4 8.093 4.269 -3.174 1.00 0.00 H new ATOM 0 HA CYS A 4 7.399 6.888 -3.695 1.00 0.00 H new ATOM 0 HB2 CYS A 4 10.009 5.359 -3.737 1.00 0.00 H new ATOM 0 HB3 CYS A 4 9.976 7.068 -4.120 1.00 0.00 H new ATOM 62 N LYS A 5 8.265 5.245 -6.385 1.00 0.00 N ATOM 63 CA LYS A 5 8.307 5.303 -7.841 1.00 0.00 C ATOM 64 C LYS A 5 6.920 5.079 -8.435 1.00 0.00 C ATOM 65 O LYS A 5 6.135 4.281 -7.923 1.00 0.00 O ATOM 66 CB LYS A 5 9.282 4.255 -8.385 1.00 0.00 C ATOM 67 CG LYS A 5 10.740 4.584 -8.118 1.00 0.00 C ATOM 68 CD LYS A 5 11.663 3.840 -9.068 1.00 0.00 C ATOM 69 CE LYS A 5 12.782 3.133 -8.319 1.00 0.00 C ATOM 70 NZ LYS A 5 13.902 2.754 -9.224 1.00 0.00 N ATOM 0 H LYS A 5 8.397 4.311 -5.996 1.00 0.00 H new ATOM 0 HA LYS A 5 8.651 6.296 -8.131 1.00 0.00 H new ATOM 0 HB2 LYS A 5 9.049 3.288 -7.939 1.00 0.00 H new ATOM 0 HB3 LYS A 5 9.132 4.155 -9.460 1.00 0.00 H new ATOM 0 HG2 LYS A 5 10.897 5.658 -8.223 1.00 0.00 H new ATOM 0 HG3 LYS A 5 10.990 4.325 -7.089 1.00 0.00 H new ATOM 0 HD2 LYS A 5 11.088 3.111 -9.639 1.00 0.00 H new ATOM 0 HD3 LYS A 5 12.090 4.541 -9.785 1.00 0.00 H new ATOM 0 HE2 LYS A 5 13.158 3.783 -7.529 1.00 0.00 H new ATOM 0 HE3 LYS A 5 12.387 2.239 -7.836 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 14.644 2.275 -8.676 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 13.549 2.113 -9.963 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 14.296 3.609 -9.666 1.00 0.00 H new ATOM 84 N LYS A 6 6.625 5.788 -9.520 1.00 0.00 N ATOM 85 CA LYS A 6 5.334 5.665 -10.186 1.00 0.00 C ATOM 86 C LYS A 6 5.515 5.410 -11.679 1.00 0.00 C ATOM 87 O LYS A 6 6.373 6.013 -12.323 1.00 0.00 O ATOM 88 CB LYS A 6 4.504 6.933 -9.972 1.00 0.00 C ATOM 89 CG LYS A 6 3.616 6.877 -8.741 1.00 0.00 C ATOM 90 CD LYS A 6 4.089 7.842 -7.667 1.00 0.00 C ATOM 91 CE LYS A 6 3.013 8.082 -6.619 1.00 0.00 C ATOM 92 NZ LYS A 6 3.550 8.794 -5.426 1.00 0.00 N ATOM 0 H LYS A 6 7.263 6.454 -9.956 1.00 0.00 H new ATOM 0 HA LYS A 6 4.808 4.815 -9.751 1.00 0.00 H new ATOM 0 HB2 LYS A 6 5.176 7.787 -9.887 1.00 0.00 H new ATOM 0 HB3 LYS A 6 3.882 7.103 -10.851 1.00 0.00 H new ATOM 0 HG2 LYS A 6 2.590 7.117 -9.020 1.00 0.00 H new ATOM 0 HG3 LYS A 6 3.609 5.863 -8.342 1.00 0.00 H new ATOM 0 HD2 LYS A 6 4.983 7.444 -7.187 1.00 0.00 H new ATOM 0 HD3 LYS A 6 4.369 8.790 -8.126 1.00 0.00 H new ATOM 0 HE2 LYS A 6 2.204 8.666 -7.057 1.00 0.00 H new ATOM 0 HE3 LYS A 6 2.587 7.127 -6.311 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 2.786 8.939 -4.735 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 4.305 8.225 -4.993 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 3.934 9.716 -5.716 1.00 0.00 H new ATOM 106 N VAL A 7 4.699 4.512 -12.224 1.00 0.00 N ATOM 107 CA VAL A 7 4.767 4.179 -13.642 1.00 0.00 C ATOM 108 C VAL A 7 4.144 5.278 -14.495 1.00 0.00 C ATOM 109 O VAL A 7 3.105 5.838 -14.144 1.00 0.00 O ATOM 110 CB VAL A 7 4.054 2.847 -13.940 1.00 0.00 C ATOM 111 CG1 VAL A 7 2.584 2.930 -13.559 1.00 0.00 C ATOM 112 CG2 VAL A 7 4.213 2.474 -15.406 1.00 0.00 C ATOM 0 H VAL A 7 3.984 4.003 -11.705 1.00 0.00 H new ATOM 0 HA VAL A 7 5.823 4.082 -13.894 1.00 0.00 H new ATOM 0 HB VAL A 7 4.517 2.065 -13.337 1.00 0.00 H new ATOM 0 HG11 VAL A 7 2.097 1.979 -13.777 1.00 0.00 H new ATOM 0 HG12 VAL A 7 2.496 3.147 -12.494 1.00 0.00 H new ATOM 0 HG13 VAL A 7 2.104 3.723 -14.132 1.00 0.00 H new ATOM 0 HG21 VAL A 7 3.703 1.530 -15.599 1.00 0.00 H new ATOM 0 HG22 VAL A 7 3.778 3.255 -16.029 1.00 0.00 H new ATOM 0 HG23 VAL A 7 5.272 2.369 -15.642 1.00 0.00 H new ATOM 122 N TYR A 8 4.786 5.582 -15.618 1.00 0.00 N ATOM 123 CA TYR A 8 4.296 6.616 -16.522 1.00 0.00 C ATOM 124 C TYR A 8 3.023 6.162 -17.231 1.00 0.00 C ATOM 125 O TYR A 8 2.888 4.995 -17.598 1.00 0.00 O ATOM 126 CB TYR A 8 5.368 6.972 -17.553 1.00 0.00 C ATOM 127 CG TYR A 8 5.384 8.436 -17.931 1.00 0.00 C ATOM 128 CD1 TYR A 8 4.340 8.997 -18.656 1.00 0.00 C ATOM 129 CD2 TYR A 8 6.441 9.257 -17.561 1.00 0.00 C ATOM 130 CE1 TYR A 8 4.351 10.334 -19.004 1.00 0.00 C ATOM 131 CE2 TYR A 8 6.460 10.596 -17.904 1.00 0.00 C ATOM 132 CZ TYR A 8 5.412 11.129 -18.625 1.00 0.00 C ATOM 133 OH TYR A 8 5.426 12.462 -18.969 1.00 0.00 O ATOM 0 H TYR A 8 5.646 5.127 -15.924 1.00 0.00 H new ATOM 0 HA TYR A 8 4.064 7.501 -15.929 1.00 0.00 H new ATOM 0 HB2 TYR A 8 6.346 6.697 -17.157 1.00 0.00 H new ATOM 0 HB3 TYR A 8 5.208 6.375 -18.451 1.00 0.00 H new ATOM 0 HD1 TYR A 8 3.506 8.378 -18.952 1.00 0.00 H new ATOM 0 HD2 TYR A 8 7.262 8.842 -16.996 1.00 0.00 H new ATOM 0 HE1 TYR A 8 3.533 10.754 -19.570 1.00 0.00 H new ATOM 0 HE2 TYR A 8 7.290 11.221 -17.609 1.00 0.00 H new ATOM 0 HH TYR A 8 5.695 12.555 -19.907 1.00 0.00 H new ATOM 143 N GLU A 9 2.095 7.094 -17.420 1.00 0.00 N ATOM 144 CA GLU A 9 0.833 6.790 -18.085 1.00 0.00 C ATOM 145 C GLU A 9 1.065 5.932 -19.326 1.00 0.00 C ATOM 146 O GLU A 9 0.494 4.851 -19.461 1.00 0.00 O ATOM 147 CB GLU A 9 0.111 8.082 -18.473 1.00 0.00 C ATOM 148 CG GLU A 9 -0.255 8.955 -17.284 1.00 0.00 C ATOM 149 CD GLU A 9 -1.752 9.021 -17.048 1.00 0.00 C ATOM 150 OE1 GLU A 9 -2.315 8.035 -16.528 1.00 0.00 O ATOM 151 OE2 GLU A 9 -2.359 10.059 -17.383 1.00 0.00 O ATOM 0 H GLU A 9 2.193 8.065 -17.123 1.00 0.00 H new ATOM 0 HA GLU A 9 0.210 6.230 -17.388 1.00 0.00 H new ATOM 0 HB2 GLU A 9 0.745 8.653 -19.151 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -0.797 7.830 -19.022 1.00 0.00 H new ATOM 0 HG2 GLU A 9 0.233 8.568 -16.390 1.00 0.00 H new ATOM 0 HG3 GLU A 9 0.128 9.962 -17.446 1.00 0.00 H new ATOM 158 N ASN A 10 1.907 6.424 -20.229 1.00 0.00 N ATOM 159 CA ASN A 10 2.214 5.704 -21.460 1.00 0.00 C ATOM 160 C ASN A 10 3.192 6.494 -22.323 1.00 0.00 C ATOM 161 O ASN A 10 2.845 7.538 -22.876 1.00 0.00 O ATOM 162 CB ASN A 10 0.931 5.426 -22.246 1.00 0.00 C ATOM 163 CG ASN A 10 0.017 6.635 -22.307 1.00 0.00 C ATOM 164 OD1 ASN A 10 0.165 7.497 -23.173 1.00 0.00 O ATOM 165 ND2 ASN A 10 -0.935 6.703 -21.383 1.00 0.00 N ATOM 0 H ASN A 10 2.389 7.318 -20.132 1.00 0.00 H new ATOM 0 HA ASN A 10 2.680 4.756 -21.191 1.00 0.00 H new ATOM 0 HB2 ASN A 10 1.188 5.117 -23.259 1.00 0.00 H new ATOM 0 HB3 ASN A 10 0.399 4.594 -21.785 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -1.580 7.493 -21.373 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -1.021 5.965 -20.684 1.00 0.00 H new ATOM 172 N TYR A 11 4.416 5.989 -22.434 1.00 0.00 N ATOM 173 CA TYR A 11 5.445 6.649 -23.228 1.00 0.00 C ATOM 174 C TYR A 11 6.077 5.675 -24.218 1.00 0.00 C ATOM 175 O TYR A 11 5.999 4.456 -24.064 1.00 0.00 O ATOM 176 CB TYR A 11 6.523 7.238 -22.317 1.00 0.00 C ATOM 177 CG TYR A 11 6.510 8.749 -22.261 1.00 0.00 C ATOM 178 CD1 TYR A 11 5.328 9.446 -22.045 1.00 0.00 C ATOM 179 CD2 TYR A 11 7.681 9.480 -22.425 1.00 0.00 C ATOM 180 CE1 TYR A 11 5.311 10.826 -21.995 1.00 0.00 C ATOM 181 CE2 TYR A 11 7.674 10.860 -22.374 1.00 0.00 C ATOM 182 CZ TYR A 11 6.486 11.529 -22.160 1.00 0.00 C ATOM 183 OH TYR A 11 6.474 12.904 -22.109 1.00 0.00 O ATOM 0 H TYR A 11 4.719 5.125 -21.984 1.00 0.00 H new ATOM 0 HA TYR A 11 4.973 7.455 -23.789 1.00 0.00 H new ATOM 0 HB2 TYR A 11 6.390 6.844 -21.309 1.00 0.00 H new ATOM 0 HB3 TYR A 11 7.501 6.904 -22.663 1.00 0.00 H new ATOM 0 HD1 TYR A 11 4.406 8.899 -21.914 1.00 0.00 H new ATOM 0 HD2 TYR A 11 8.612 8.960 -22.595 1.00 0.00 H new ATOM 0 HE1 TYR A 11 4.383 11.352 -21.828 1.00 0.00 H new ATOM 0 HE2 TYR A 11 8.593 11.413 -22.501 1.00 0.00 H new ATOM 0 HH TYR A 11 6.907 13.204 -21.283 1.00 0.00 H new ATOM 193 N PRO A 12 6.719 6.224 -25.259 1.00 0.00 N ATOM 194 CA PRO A 12 7.379 5.423 -26.295 1.00 0.00 C ATOM 195 C PRO A 12 8.625 4.715 -25.774 1.00 0.00 C ATOM 196 O PRO A 12 9.448 5.314 -25.082 1.00 0.00 O ATOM 197 CB PRO A 12 7.757 6.459 -27.357 1.00 0.00 C ATOM 198 CG PRO A 12 7.868 7.743 -26.611 1.00 0.00 C ATOM 199 CD PRO A 12 6.852 7.670 -25.506 1.00 0.00 C ATOM 0 HA PRO A 12 6.734 4.627 -26.667 1.00 0.00 H new ATOM 0 HB2 PRO A 12 8.698 6.202 -27.844 1.00 0.00 H new ATOM 0 HB3 PRO A 12 6.999 6.519 -28.138 1.00 0.00 H new ATOM 0 HG2 PRO A 12 8.873 7.875 -26.209 1.00 0.00 H new ATOM 0 HG3 PRO A 12 7.672 8.592 -27.265 1.00 0.00 H new ATOM 0 HD2 PRO A 12 7.188 8.200 -24.615 1.00 0.00 H new ATOM 0 HD3 PRO A 12 5.903 8.116 -25.803 1.00 0.00 H new ATOM 207 N VAL A 13 8.758 3.437 -26.113 1.00 0.00 N ATOM 208 CA VAL A 13 9.905 2.647 -25.681 1.00 0.00 C ATOM 209 C VAL A 13 11.191 3.141 -26.335 1.00 0.00 C ATOM 210 O VAL A 13 12.280 2.986 -25.783 1.00 0.00 O ATOM 211 CB VAL A 13 9.716 1.155 -26.010 1.00 0.00 C ATOM 212 CG1 VAL A 13 10.958 0.362 -25.634 1.00 0.00 C ATOM 213 CG2 VAL A 13 8.488 0.605 -25.300 1.00 0.00 C ATOM 0 H VAL A 13 8.086 2.926 -26.686 1.00 0.00 H new ATOM 0 HA VAL A 13 9.981 2.766 -24.600 1.00 0.00 H new ATOM 0 HB VAL A 13 9.563 1.055 -27.085 1.00 0.00 H new ATOM 0 HG11 VAL A 13 10.805 -0.690 -25.874 1.00 0.00 H new ATOM 0 HG12 VAL A 13 11.814 0.741 -26.192 1.00 0.00 H new ATOM 0 HG13 VAL A 13 11.147 0.466 -24.566 1.00 0.00 H new ATOM 0 HG21 VAL A 13 8.369 -0.451 -25.544 1.00 0.00 H new ATOM 0 HG22 VAL A 13 8.610 0.717 -24.223 1.00 0.00 H new ATOM 0 HG23 VAL A 13 7.604 1.154 -25.624 1.00 0.00 H new ATOM 223 N SER A 14 11.056 3.737 -27.515 1.00 0.00 N ATOM 224 CA SER A 14 12.207 4.252 -28.248 1.00 0.00 C ATOM 225 C SER A 14 12.919 5.338 -27.447 1.00 0.00 C ATOM 226 O SER A 14 14.137 5.493 -27.536 1.00 0.00 O ATOM 227 CB SER A 14 11.769 4.807 -29.604 1.00 0.00 C ATOM 228 OG SER A 14 11.407 3.762 -30.491 1.00 0.00 O ATOM 0 H SER A 14 10.161 3.875 -27.984 1.00 0.00 H new ATOM 0 HA SER A 14 12.902 3.428 -28.409 1.00 0.00 H new ATOM 0 HB2 SER A 14 10.924 5.482 -29.468 1.00 0.00 H new ATOM 0 HB3 SER A 14 12.578 5.393 -30.039 1.00 0.00 H new ATOM 0 HG SER A 14 11.129 4.143 -31.350 1.00 0.00 H new ATOM 234 N LYS A 15 12.150 6.087 -26.664 1.00 0.00 N ATOM 235 CA LYS A 15 12.705 7.158 -25.846 1.00 0.00 C ATOM 236 C LYS A 15 13.324 6.602 -24.567 1.00 0.00 C ATOM 237 O LYS A 15 14.361 7.081 -24.108 1.00 0.00 O ATOM 238 CB LYS A 15 11.617 8.177 -25.497 1.00 0.00 C ATOM 239 CG LYS A 15 11.441 9.262 -26.545 1.00 0.00 C ATOM 240 CD LYS A 15 10.872 10.534 -25.940 1.00 0.00 C ATOM 241 CE LYS A 15 11.021 11.716 -26.886 1.00 0.00 C ATOM 242 NZ LYS A 15 11.052 13.012 -26.154 1.00 0.00 N ATOM 0 H LYS A 15 11.140 5.972 -26.579 1.00 0.00 H new ATOM 0 HA LYS A 15 13.487 7.653 -26.422 1.00 0.00 H new ATOM 0 HB2 LYS A 15 10.670 7.654 -25.365 1.00 0.00 H new ATOM 0 HB3 LYS A 15 11.860 8.642 -24.542 1.00 0.00 H new ATOM 0 HG2 LYS A 15 12.402 9.478 -27.011 1.00 0.00 H new ATOM 0 HG3 LYS A 15 10.778 8.904 -27.333 1.00 0.00 H new ATOM 0 HD2 LYS A 15 9.818 10.386 -25.704 1.00 0.00 H new ATOM 0 HD3 LYS A 15 11.382 10.751 -25.001 1.00 0.00 H new ATOM 0 HE2 LYS A 15 11.938 11.604 -27.465 1.00 0.00 H new ATOM 0 HE3 LYS A 15 10.194 11.720 -27.596 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 10.548 13.735 -26.706 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 10.591 12.899 -25.229 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 12.039 13.308 -26.015 1.00 0.00 H new ATOM 256 N CYS A 16 12.682 5.587 -23.998 1.00 0.00 N ATOM 257 CA CYS A 16 13.170 4.963 -22.774 1.00 0.00 C ATOM 258 C CYS A 16 14.597 4.454 -22.953 1.00 0.00 C ATOM 259 O CYS A 16 15.341 4.310 -21.984 1.00 0.00 O ATOM 260 CB CYS A 16 12.253 3.809 -22.364 1.00 0.00 C ATOM 261 SG CYS A 16 11.667 3.901 -20.641 1.00 0.00 S ATOM 0 H CYS A 16 11.822 5.179 -24.365 1.00 0.00 H new ATOM 0 HA CYS A 16 13.169 5.717 -21.987 1.00 0.00 H new ATOM 0 HB2 CYS A 16 11.390 3.791 -23.030 1.00 0.00 H new ATOM 0 HB3 CYS A 16 12.785 2.868 -22.506 1.00 0.00 H new ATOM 266 N GLN A 17 14.971 4.185 -24.200 1.00 0.00 N ATOM 267 CA GLN A 17 16.308 3.692 -24.506 1.00 0.00 C ATOM 268 C GLN A 17 17.375 4.627 -23.946 1.00 0.00 C ATOM 269 O GLN A 17 18.505 4.212 -23.686 1.00 0.00 O ATOM 270 CB GLN A 17 16.486 3.543 -26.018 1.00 0.00 C ATOM 271 CG GLN A 17 16.152 2.154 -26.536 1.00 0.00 C ATOM 272 CD GLN A 17 16.801 1.858 -27.874 1.00 0.00 C ATOM 273 OE1 GLN A 17 17.639 0.963 -27.987 1.00 0.00 O ATOM 274 NE2 GLN A 17 16.416 2.611 -28.898 1.00 0.00 N ATOM 0 H GLN A 17 14.367 4.300 -25.014 1.00 0.00 H new ATOM 0 HA GLN A 17 16.424 2.716 -24.036 1.00 0.00 H new ATOM 0 HB2 GLN A 17 15.853 4.272 -26.524 1.00 0.00 H new ATOM 0 HB3 GLN A 17 17.517 3.781 -26.279 1.00 0.00 H new ATOM 0 HG2 GLN A 17 16.476 1.411 -25.807 1.00 0.00 H new ATOM 0 HG3 GLN A 17 15.071 2.056 -26.632 1.00 0.00 H new ATOM 0 HE21 GLN A 17 15.718 3.342 -28.760 1.00 0.00 H new ATOM 0 HE22 GLN A 17 16.818 2.458 -29.823 1.00 0.00 H new ATOM 283 N LEU A 18 17.009 5.891 -23.764 1.00 0.00 N ATOM 284 CA LEU A 18 17.935 6.887 -23.235 1.00 0.00 C ATOM 285 C LEU A 18 17.573 7.259 -21.800 1.00 0.00 C ATOM 286 O LEU A 18 16.447 7.667 -21.520 1.00 0.00 O ATOM 287 CB LEU A 18 17.927 8.138 -24.115 1.00 0.00 C ATOM 288 CG LEU A 18 18.186 7.911 -25.605 1.00 0.00 C ATOM 289 CD1 LEU A 18 18.055 9.217 -26.374 1.00 0.00 C ATOM 290 CD2 LEU A 18 19.563 7.299 -25.821 1.00 0.00 C ATOM 0 H LEU A 18 16.078 6.251 -23.975 1.00 0.00 H new ATOM 0 HA LEU A 18 18.936 6.455 -23.238 1.00 0.00 H new ATOM 0 HB2 LEU A 18 16.960 8.629 -24.005 1.00 0.00 H new ATOM 0 HB3 LEU A 18 18.680 8.829 -23.737 1.00 0.00 H new ATOM 0 HG LEU A 18 17.438 7.214 -25.982 1.00 0.00 H new ATOM 0 HD11 LEU A 18 18.243 9.036 -27.432 1.00 0.00 H new ATOM 0 HD12 LEU A 18 17.048 9.615 -26.247 1.00 0.00 H new ATOM 0 HD13 LEU A 18 18.780 9.937 -25.995 1.00 0.00 H new ATOM 0 HD21 LEU A 18 19.729 7.145 -26.887 1.00 0.00 H new ATOM 0 HD22 LEU A 18 20.326 7.971 -25.428 1.00 0.00 H new ATOM 0 HD23 LEU A 18 19.621 6.342 -25.302 1.00 0.00 H new ATOM 302 N ALA A 19 18.537 7.116 -20.897 1.00 0.00 N ATOM 303 CA ALA A 19 18.321 7.441 -19.492 1.00 0.00 C ATOM 304 C ALA A 19 18.059 8.932 -19.307 1.00 0.00 C ATOM 305 O ALA A 19 17.112 9.326 -18.629 1.00 0.00 O ATOM 306 CB ALA A 19 19.519 7.006 -18.660 1.00 0.00 C ATOM 0 H ALA A 19 19.475 6.777 -21.113 1.00 0.00 H new ATOM 0 HA ALA A 19 17.439 6.899 -19.150 1.00 0.00 H new ATOM 0 HB1 ALA A 19 19.345 7.255 -17.613 1.00 0.00 H new ATOM 0 HB2 ALA A 19 19.659 5.930 -18.759 1.00 0.00 H new ATOM 0 HB3 ALA A 19 20.413 7.522 -19.011 1.00 0.00 H new ATOM 312 N ASN A 20 18.906 9.756 -19.915 1.00 0.00 N ATOM 313 CA ASN A 20 18.767 11.205 -19.816 1.00 0.00 C ATOM 314 C ASN A 20 17.380 11.650 -20.272 1.00 0.00 C ATOM 315 O ASN A 20 16.917 12.733 -19.914 1.00 0.00 O ATOM 316 CB ASN A 20 19.840 11.900 -20.657 1.00 0.00 C ATOM 317 CG ASN A 20 20.001 11.268 -22.026 1.00 0.00 C ATOM 318 OD1 ASN A 20 19.402 11.717 -23.003 1.00 0.00 O ATOM 319 ND2 ASN A 20 20.814 10.221 -22.102 1.00 0.00 N ATOM 0 H ASN A 20 19.696 9.446 -20.481 1.00 0.00 H new ATOM 0 HA ASN A 20 18.895 11.487 -18.771 1.00 0.00 H new ATOM 0 HB2 ASN A 20 19.581 12.952 -20.774 1.00 0.00 H new ATOM 0 HB3 ASN A 20 20.793 11.863 -20.128 1.00 0.00 H new ATOM 0 HD21 ASN A 20 20.963 9.755 -22.997 1.00 0.00 H new ATOM 0 HD22 ASN A 20 21.290 9.883 -21.266 1.00 0.00 H new ATOM 326 N GLN A 21 16.724 10.807 -21.063 1.00 0.00 N ATOM 327 CA GLN A 21 15.391 11.114 -21.567 1.00 0.00 C ATOM 328 C GLN A 21 14.331 10.846 -20.504 1.00 0.00 C ATOM 329 O GLN A 21 13.575 11.741 -20.126 1.00 0.00 O ATOM 330 CB GLN A 21 15.094 10.289 -22.820 1.00 0.00 C ATOM 331 CG GLN A 21 15.463 10.994 -24.115 1.00 0.00 C ATOM 332 CD GLN A 21 14.308 11.784 -24.699 1.00 0.00 C ATOM 333 OE1 GLN A 21 13.745 11.414 -25.730 1.00 0.00 O ATOM 334 NE2 GLN A 21 13.947 12.880 -24.041 1.00 0.00 N ATOM 0 H GLN A 21 17.094 9.907 -21.368 1.00 0.00 H new ATOM 0 HA GLN A 21 15.362 12.173 -21.823 1.00 0.00 H new ATOM 0 HB2 GLN A 21 15.638 9.346 -22.762 1.00 0.00 H new ATOM 0 HB3 GLN A 21 14.032 10.043 -22.840 1.00 0.00 H new ATOM 0 HG2 GLN A 21 16.302 11.665 -23.932 1.00 0.00 H new ATOM 0 HG3 GLN A 21 15.798 10.256 -24.843 1.00 0.00 H new ATOM 0 HE21 GLN A 21 14.441 13.150 -23.190 1.00 0.00 H new ATOM 0 HE22 GLN A 21 13.176 13.451 -24.386 1.00 0.00 H new ATOM 343 N CYS A 22 14.281 9.607 -20.026 1.00 0.00 N ATOM 344 CA CYS A 22 13.314 9.219 -19.006 1.00 0.00 C ATOM 345 C CYS A 22 13.380 10.161 -17.807 1.00 0.00 C ATOM 346 O CYS A 22 12.353 10.619 -17.307 1.00 0.00 O ATOM 347 CB CYS A 22 13.568 7.780 -18.553 1.00 0.00 C ATOM 348 SG CYS A 22 12.071 6.897 -18.008 1.00 0.00 S ATOM 0 H CYS A 22 14.899 8.854 -20.329 1.00 0.00 H new ATOM 0 HA CYS A 22 12.317 9.284 -19.443 1.00 0.00 H new ATOM 0 HB2 CYS A 22 14.024 7.227 -19.374 1.00 0.00 H new ATOM 0 HB3 CYS A 22 14.289 7.790 -17.736 1.00 0.00 H new ATOM 353 N ASN A 23 14.596 10.445 -17.351 1.00 0.00 N ATOM 354 CA ASN A 23 14.796 11.332 -16.211 1.00 0.00 C ATOM 355 C ASN A 23 14.343 12.751 -16.540 1.00 0.00 C ATOM 356 O ASN A 23 13.444 13.292 -15.895 1.00 0.00 O ATOM 357 CB ASN A 23 16.269 11.339 -15.797 1.00 0.00 C ATOM 358 CG ASN A 23 16.493 12.034 -14.468 1.00 0.00 C ATOM 359 OD1 ASN A 23 16.542 11.391 -13.419 1.00 0.00 O ATOM 360 ND2 ASN A 23 16.629 13.354 -14.506 1.00 0.00 N ATOM 0 H ASN A 23 15.457 10.074 -17.753 1.00 0.00 H new ATOM 0 HA ASN A 23 14.193 10.960 -15.382 1.00 0.00 H new ATOM 0 HB2 ASN A 23 16.630 10.313 -15.733 1.00 0.00 H new ATOM 0 HB3 ASN A 23 16.858 11.836 -16.568 1.00 0.00 H new ATOM 0 HD21 ASN A 23 16.781 13.876 -13.643 1.00 0.00 H new ATOM 0 HD22 ASN A 23 16.582 13.846 -15.398 1.00 0.00 H new ATOM 367 N TYR A 24 14.970 13.349 -17.546 1.00 0.00 N ATOM 368 CA TYR A 24 14.632 14.706 -17.960 1.00 0.00 C ATOM 369 C TYR A 24 13.128 14.854 -18.165 1.00 0.00 C ATOM 370 O TYR A 24 12.515 15.807 -17.683 1.00 0.00 O ATOM 371 CB TYR A 24 15.372 15.068 -19.249 1.00 0.00 C ATOM 372 CG TYR A 24 15.123 16.485 -19.712 1.00 0.00 C ATOM 373 CD1 TYR A 24 15.499 17.569 -18.928 1.00 0.00 C ATOM 374 CD2 TYR A 24 14.512 16.741 -20.933 1.00 0.00 C ATOM 375 CE1 TYR A 24 15.273 18.866 -19.347 1.00 0.00 C ATOM 376 CE2 TYR A 24 14.284 18.035 -21.361 1.00 0.00 C ATOM 377 CZ TYR A 24 14.666 19.094 -20.564 1.00 0.00 C ATOM 378 OH TYR A 24 14.439 20.384 -20.985 1.00 0.00 O ATOM 0 H TYR A 24 15.716 12.916 -18.091 1.00 0.00 H new ATOM 0 HA TYR A 24 14.941 15.388 -17.168 1.00 0.00 H new ATOM 0 HB2 TYR A 24 16.442 14.928 -19.096 1.00 0.00 H new ATOM 0 HB3 TYR A 24 15.070 14.379 -20.037 1.00 0.00 H new ATOM 0 HD1 TYR A 24 15.976 17.395 -17.975 1.00 0.00 H new ATOM 0 HD2 TYR A 24 14.210 15.914 -21.559 1.00 0.00 H new ATOM 0 HE1 TYR A 24 15.570 19.697 -18.725 1.00 0.00 H new ATOM 0 HE2 TYR A 24 13.809 18.216 -22.314 1.00 0.00 H new ATOM 0 HH TYR A 24 14.005 20.370 -21.863 1.00 0.00 H new ATOM 388 N ASP A 25 12.539 13.905 -18.883 1.00 0.00 N ATOM 389 CA ASP A 25 11.106 13.927 -19.151 1.00 0.00 C ATOM 390 C ASP A 25 10.308 13.773 -17.860 1.00 0.00 C ATOM 391 O ASP A 25 9.417 14.571 -17.569 1.00 0.00 O ATOM 392 CB ASP A 25 10.731 12.815 -20.132 1.00 0.00 C ATOM 393 CG ASP A 25 9.526 13.172 -20.979 1.00 0.00 C ATOM 394 OD1 ASP A 25 8.407 13.229 -20.426 1.00 0.00 O ATOM 395 OD2 ASP A 25 9.701 13.394 -22.195 1.00 0.00 O ATOM 0 H ASP A 25 13.032 13.110 -19.290 1.00 0.00 H new ATOM 0 HA ASP A 25 10.861 14.891 -19.596 1.00 0.00 H new ATOM 0 HB2 ASP A 25 11.580 12.607 -20.783 1.00 0.00 H new ATOM 0 HB3 ASP A 25 10.523 11.900 -19.577 1.00 0.00 H new ATOM 400 N CYS A 26 10.634 12.741 -17.089 1.00 0.00 N ATOM 401 CA CYS A 26 9.948 12.480 -15.829 1.00 0.00 C ATOM 402 C CYS A 26 9.998 13.704 -14.919 1.00 0.00 C ATOM 403 O CYS A 26 9.001 14.069 -14.296 1.00 0.00 O ATOM 404 CB CYS A 26 10.578 11.279 -15.121 1.00 0.00 C ATOM 405 SG CYS A 26 9.993 11.032 -13.413 1.00 0.00 S ATOM 0 H CYS A 26 11.369 12.071 -17.315 1.00 0.00 H new ATOM 0 HA CYS A 26 8.905 12.256 -16.051 1.00 0.00 H new ATOM 0 HB2 CYS A 26 10.369 10.379 -15.699 1.00 0.00 H new ATOM 0 HB3 CYS A 26 11.661 11.405 -15.108 1.00 0.00 H new ATOM 410 N LYS A 27 11.165 14.335 -14.849 1.00 0.00 N ATOM 411 CA LYS A 27 11.346 15.519 -14.017 1.00 0.00 C ATOM 412 C LYS A 27 10.794 16.761 -14.710 1.00 0.00 C ATOM 413 O LYS A 27 10.833 17.861 -14.159 1.00 0.00 O ATOM 414 CB LYS A 27 12.829 15.719 -13.694 1.00 0.00 C ATOM 415 CG LYS A 27 13.075 16.638 -12.510 1.00 0.00 C ATOM 416 CD LYS A 27 14.166 17.652 -12.809 1.00 0.00 C ATOM 417 CE LYS A 27 13.585 19.028 -13.097 1.00 0.00 C ATOM 418 NZ LYS A 27 14.633 19.993 -13.529 1.00 0.00 N ATOM 0 H LYS A 27 12.000 14.046 -15.359 1.00 0.00 H new ATOM 0 HA LYS A 27 10.795 15.367 -13.089 1.00 0.00 H new ATOM 0 HB2 LYS A 27 13.282 14.749 -13.490 1.00 0.00 H new ATOM 0 HB3 LYS A 27 13.331 16.128 -14.571 1.00 0.00 H new ATOM 0 HG2 LYS A 27 12.152 17.159 -12.255 1.00 0.00 H new ATOM 0 HG3 LYS A 27 13.357 16.045 -11.640 1.00 0.00 H new ATOM 0 HD2 LYS A 27 14.848 17.714 -11.961 1.00 0.00 H new ATOM 0 HD3 LYS A 27 14.751 17.317 -13.665 1.00 0.00 H new ATOM 0 HE2 LYS A 27 12.825 18.946 -13.874 1.00 0.00 H new ATOM 0 HE3 LYS A 27 13.089 19.407 -12.204 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 14.197 20.919 -13.716 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 15.346 20.091 -12.778 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 15.090 19.644 -14.396 1.00 0.00 H new ATOM 432 N LEU A 28 10.280 16.577 -15.921 1.00 0.00 N ATOM 433 CA LEU A 28 9.718 17.682 -16.690 1.00 0.00 C ATOM 434 C LEU A 28 8.194 17.668 -16.630 1.00 0.00 C ATOM 435 O LEU A 28 7.567 18.673 -16.295 1.00 0.00 O ATOM 436 CB LEU A 28 10.184 17.606 -18.145 1.00 0.00 C ATOM 437 CG LEU A 28 9.641 18.686 -19.081 1.00 0.00 C ATOM 438 CD1 LEU A 28 10.409 19.986 -18.898 1.00 0.00 C ATOM 439 CD2 LEU A 28 9.711 18.223 -20.528 1.00 0.00 C ATOM 0 H LEU A 28 10.241 15.673 -16.392 1.00 0.00 H new ATOM 0 HA LEU A 28 10.071 18.615 -16.250 1.00 0.00 H new ATOM 0 HB2 LEU A 28 11.273 17.655 -18.160 1.00 0.00 H new ATOM 0 HB3 LEU A 28 9.903 16.632 -18.545 1.00 0.00 H new ATOM 0 HG LEU A 28 8.596 18.866 -18.829 1.00 0.00 H new ATOM 0 HD11 LEU A 28 10.009 20.743 -19.572 1.00 0.00 H new ATOM 0 HD12 LEU A 28 10.307 20.327 -17.868 1.00 0.00 H new ATOM 0 HD13 LEU A 28 11.463 19.821 -19.123 1.00 0.00 H new ATOM 0 HD21 LEU A 28 9.320 19.005 -21.179 1.00 0.00 H new ATOM 0 HD22 LEU A 28 10.747 18.014 -20.793 1.00 0.00 H new ATOM 0 HD23 LEU A 28 9.116 17.318 -20.650 1.00 0.00 H new ATOM 451 N ASP A 29 7.605 16.522 -16.954 1.00 0.00 N ATOM 452 CA ASP A 29 6.155 16.376 -16.934 1.00 0.00 C ATOM 453 C ASP A 29 5.664 16.009 -15.537 1.00 0.00 C ATOM 454 O ASP A 29 4.727 16.615 -15.017 1.00 0.00 O ATOM 455 CB ASP A 29 5.714 15.309 -17.939 1.00 0.00 C ATOM 456 CG ASP A 29 5.270 15.906 -19.260 1.00 0.00 C ATOM 457 OD1 ASP A 29 6.002 16.762 -19.800 1.00 0.00 O ATOM 458 OD2 ASP A 29 4.191 15.517 -19.753 1.00 0.00 O ATOM 0 H ASP A 29 8.110 15.681 -17.234 1.00 0.00 H new ATOM 0 HA ASP A 29 5.715 17.333 -17.214 1.00 0.00 H new ATOM 0 HB2 ASP A 29 6.538 14.617 -18.115 1.00 0.00 H new ATOM 0 HB3 ASP A 29 4.896 14.729 -17.513 1.00 0.00 H new ATOM 463 N LYS A 30 6.304 15.013 -14.934 1.00 0.00 N ATOM 464 CA LYS A 30 5.935 14.564 -13.596 1.00 0.00 C ATOM 465 C LYS A 30 6.657 15.381 -12.530 1.00 0.00 C ATOM 466 O LYS A 30 6.267 15.378 -11.362 1.00 0.00 O ATOM 467 CB LYS A 30 6.263 13.079 -13.425 1.00 0.00 C ATOM 468 CG LYS A 30 5.810 12.218 -14.592 1.00 0.00 C ATOM 469 CD LYS A 30 4.889 11.100 -14.135 1.00 0.00 C ATOM 470 CE LYS A 30 4.189 10.438 -15.312 1.00 0.00 C ATOM 471 NZ LYS A 30 2.802 10.018 -14.968 1.00 0.00 N ATOM 0 H LYS A 30 7.081 14.501 -15.351 1.00 0.00 H new ATOM 0 HA LYS A 30 4.861 14.709 -13.475 1.00 0.00 H new ATOM 0 HB2 LYS A 30 7.340 12.966 -13.297 1.00 0.00 H new ATOM 0 HB3 LYS A 30 5.793 12.715 -12.511 1.00 0.00 H new ATOM 0 HG2 LYS A 30 5.294 12.839 -15.325 1.00 0.00 H new ATOM 0 HG3 LYS A 30 6.681 11.792 -15.091 1.00 0.00 H new ATOM 0 HD2 LYS A 30 5.465 10.354 -13.586 1.00 0.00 H new ATOM 0 HD3 LYS A 30 4.145 11.499 -13.445 1.00 0.00 H new ATOM 0 HE2 LYS A 30 4.161 11.130 -16.154 1.00 0.00 H new ATOM 0 HE3 LYS A 30 4.763 9.569 -15.633 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 2.359 9.571 -15.796 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 2.830 9.338 -14.182 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 2.247 10.851 -14.686 1.00 0.00 H new ATOM 485 N HIS A 31 7.710 16.082 -12.939 1.00 0.00 N ATOM 486 CA HIS A 31 8.485 16.905 -12.018 1.00 0.00 C ATOM 487 C HIS A 31 9.012 16.071 -10.855 1.00 0.00 C ATOM 488 O HIS A 31 9.220 16.583 -9.755 1.00 0.00 O ATOM 489 CB HIS A 31 7.631 18.058 -11.489 1.00 0.00 C ATOM 490 CG HIS A 31 8.263 19.404 -11.669 1.00 0.00 C ATOM 491 ND1 HIS A 31 8.982 20.037 -10.678 1.00 0.00 N ATOM 492 CD2 HIS A 31 8.281 20.237 -12.736 1.00 0.00 C ATOM 493 CE1 HIS A 31 9.414 21.202 -11.126 1.00 0.00 C ATOM 494 NE2 HIS A 31 9.003 21.347 -12.373 1.00 0.00 N ATOM 0 H HIS A 31 8.046 16.096 -13.902 1.00 0.00 H new ATOM 0 HA HIS A 31 9.336 17.313 -12.563 1.00 0.00 H new ATOM 0 HB2 HIS A 31 6.667 18.048 -11.997 1.00 0.00 H new ATOM 0 HB3 HIS A 31 7.434 17.897 -10.429 1.00 0.00 H new ATOM 0 HD2 HIS A 31 7.814 20.061 -13.694 1.00 0.00 H new ATOM 0 HE1 HIS A 31 10.003 21.915 -10.568 1.00 0.00 H new ATOM 0 HE2 HIS A 31 9.191 22.153 -12.969 1.00 0.00 H new ATOM 502 N ALA A 32 9.225 14.783 -11.105 1.00 0.00 N ATOM 503 CA ALA A 32 9.729 13.879 -10.079 1.00 0.00 C ATOM 504 C ALA A 32 11.228 14.064 -9.872 1.00 0.00 C ATOM 505 O ALA A 32 11.938 14.513 -10.772 1.00 0.00 O ATOM 506 CB ALA A 32 9.420 12.436 -10.450 1.00 0.00 C ATOM 0 H ALA A 32 9.056 14.343 -12.009 1.00 0.00 H new ATOM 0 HA ALA A 32 9.227 14.118 -9.141 1.00 0.00 H new ATOM 0 HB1 ALA A 32 9.802 11.771 -9.675 1.00 0.00 H new ATOM 0 HB2 ALA A 32 8.341 12.306 -10.540 1.00 0.00 H new ATOM 0 HB3 ALA A 32 9.895 12.195 -11.401 1.00 0.00 H new ATOM 512 N ARG A 33 11.703 13.717 -8.680 1.00 0.00 N ATOM 513 CA ARG A 33 13.118 13.847 -8.354 1.00 0.00 C ATOM 514 C ARG A 33 13.986 13.194 -9.426 1.00 0.00 C ATOM 515 O ARG A 33 15.002 13.751 -9.842 1.00 0.00 O ATOM 516 CB ARG A 33 13.410 13.215 -6.992 1.00 0.00 C ATOM 517 CG ARG A 33 13.053 14.110 -5.816 1.00 0.00 C ATOM 518 CD ARG A 33 11.879 13.552 -5.028 1.00 0.00 C ATOM 519 NE ARG A 33 11.895 13.994 -3.636 1.00 0.00 N ATOM 520 CZ ARG A 33 12.688 13.472 -2.708 1.00 0.00 C ATOM 521 NH1 ARG A 33 13.526 12.493 -3.022 1.00 0.00 N ATOM 522 NH2 ARG A 33 12.644 13.928 -1.463 1.00 0.00 N ATOM 0 H ARG A 33 11.129 13.344 -7.924 1.00 0.00 H new ATOM 0 HA ARG A 33 13.359 14.909 -8.313 1.00 0.00 H new ATOM 0 HB2 ARG A 33 12.855 12.281 -6.908 1.00 0.00 H new ATOM 0 HB3 ARG A 33 14.469 12.963 -6.937 1.00 0.00 H new ATOM 0 HG2 ARG A 33 13.917 14.212 -5.160 1.00 0.00 H new ATOM 0 HG3 ARG A 33 12.808 15.108 -6.178 1.00 0.00 H new ATOM 0 HD2 ARG A 33 10.946 13.865 -5.497 1.00 0.00 H new ATOM 0 HD3 ARG A 33 11.904 12.463 -5.063 1.00 0.00 H new ATOM 0 HE ARG A 33 11.262 14.745 -3.362 1.00 0.00 H new ATOM 0 HH11 ARG A 33 13.562 12.140 -3.978 1.00 0.00 H new ATOM 0 HH12 ARG A 33 14.134 12.094 -2.307 1.00 0.00 H new ATOM 0 HH21 ARG A 33 12.000 14.680 -1.218 1.00 0.00 H new ATOM 0 HH22 ARG A 33 13.254 13.526 -0.751 1.00 0.00 H new ATOM 536 N SER A 34 13.578 12.009 -9.869 1.00 0.00 N ATOM 537 CA SER A 34 14.320 11.277 -10.889 1.00 0.00 C ATOM 538 C SER A 34 13.394 10.355 -11.677 1.00 0.00 C ATOM 539 O SER A 34 12.185 10.332 -11.454 1.00 0.00 O ATOM 540 CB SER A 34 15.444 10.462 -10.247 1.00 0.00 C ATOM 541 OG SER A 34 15.383 10.536 -8.833 1.00 0.00 O ATOM 0 H SER A 34 12.738 11.535 -9.538 1.00 0.00 H new ATOM 0 HA SER A 34 14.755 12.002 -11.577 1.00 0.00 H new ATOM 0 HB2 SER A 34 15.370 9.422 -10.564 1.00 0.00 H new ATOM 0 HB3 SER A 34 16.409 10.832 -10.593 1.00 0.00 H new ATOM 0 HG SER A 34 16.111 10.006 -8.446 1.00 0.00 H new ATOM 547 N GLY A 35 13.974 9.594 -12.602 1.00 0.00 N ATOM 548 CA GLY A 35 13.188 8.681 -13.410 1.00 0.00 C ATOM 549 C GLY A 35 14.042 7.638 -14.104 1.00 0.00 C ATOM 550 O GLY A 35 15.072 7.964 -14.693 1.00 0.00 O ATOM 0 H GLY A 35 14.974 9.594 -12.805 1.00 0.00 H new ATOM 0 HA2 GLY A 35 12.453 8.182 -12.778 1.00 0.00 H new ATOM 0 HA3 GLY A 35 12.633 9.248 -14.158 1.00 0.00 H new ATOM 554 N GLU A 36 13.615 6.382 -14.032 1.00 0.00 N ATOM 555 CA GLU A 36 14.351 5.289 -14.657 1.00 0.00 C ATOM 556 C GLU A 36 13.436 4.459 -15.553 1.00 0.00 C ATOM 557 O GLU A 36 12.219 4.650 -15.564 1.00 0.00 O ATOM 558 CB GLU A 36 14.983 4.394 -13.588 1.00 0.00 C ATOM 559 CG GLU A 36 16.365 4.851 -13.153 1.00 0.00 C ATOM 560 CD GLU A 36 16.334 5.670 -11.877 1.00 0.00 C ATOM 561 OE1 GLU A 36 15.565 5.310 -10.961 1.00 0.00 O ATOM 562 OE2 GLU A 36 17.078 6.669 -11.794 1.00 0.00 O ATOM 0 H GLU A 36 12.764 6.096 -13.548 1.00 0.00 H new ATOM 0 HA GLU A 36 15.140 5.721 -15.273 1.00 0.00 H new ATOM 0 HB2 GLU A 36 14.328 4.364 -12.717 1.00 0.00 H new ATOM 0 HB3 GLU A 36 15.050 3.376 -13.971 1.00 0.00 H new ATOM 0 HG2 GLU A 36 17.002 3.979 -13.005 1.00 0.00 H new ATOM 0 HG3 GLU A 36 16.815 5.443 -13.950 1.00 0.00 H new ATOM 569 N CYS A 37 14.030 3.539 -16.305 1.00 0.00 N ATOM 570 CA CYS A 37 13.271 2.680 -17.206 1.00 0.00 C ATOM 571 C CYS A 37 13.265 1.238 -16.707 1.00 0.00 C ATOM 572 O CYS A 37 14.271 0.742 -16.199 1.00 0.00 O ATOM 573 CB CYS A 37 13.858 2.741 -18.617 1.00 0.00 C ATOM 574 SG CYS A 37 13.457 4.270 -19.524 1.00 0.00 S ATOM 0 H CYS A 37 15.036 3.369 -16.308 1.00 0.00 H new ATOM 0 HA CYS A 37 12.243 3.041 -17.232 1.00 0.00 H new ATOM 0 HB2 CYS A 37 14.942 2.643 -18.553 1.00 0.00 H new ATOM 0 HB3 CYS A 37 13.494 1.887 -19.188 1.00 0.00 H new ATOM 579 N PHE A 38 12.126 0.570 -16.857 1.00 0.00 N ATOM 580 CA PHE A 38 11.989 -0.815 -16.422 1.00 0.00 C ATOM 581 C PHE A 38 11.763 -1.740 -17.614 1.00 0.00 C ATOM 582 O PHE A 38 11.382 -1.294 -18.696 1.00 0.00 O ATOM 583 CB PHE A 38 10.830 -0.948 -15.432 1.00 0.00 C ATOM 584 CG PHE A 38 11.221 -0.663 -14.010 1.00 0.00 C ATOM 585 CD1 PHE A 38 11.902 0.498 -13.683 1.00 0.00 C ATOM 586 CD2 PHE A 38 10.907 -1.558 -12.999 1.00 0.00 C ATOM 587 CE1 PHE A 38 12.263 0.763 -12.376 1.00 0.00 C ATOM 588 CE2 PHE A 38 11.265 -1.298 -11.689 1.00 0.00 C ATOM 589 CZ PHE A 38 11.945 -0.137 -11.378 1.00 0.00 C ATOM 0 H PHE A 38 11.285 0.965 -17.276 1.00 0.00 H new ATOM 0 HA PHE A 38 12.916 -1.108 -15.928 1.00 0.00 H new ATOM 0 HB2 PHE A 38 10.032 -0.265 -15.725 1.00 0.00 H new ATOM 0 HB3 PHE A 38 10.424 -1.958 -15.493 1.00 0.00 H new ATOM 0 HD1 PHE A 38 12.154 1.205 -14.460 1.00 0.00 H new ATOM 0 HD2 PHE A 38 10.377 -2.468 -13.237 1.00 0.00 H new ATOM 0 HE1 PHE A 38 12.793 1.673 -12.135 1.00 0.00 H new ATOM 0 HE2 PHE A 38 11.013 -2.002 -10.910 1.00 0.00 H new ATOM 0 HZ PHE A 38 12.228 0.067 -10.356 1.00 0.00 H new ATOM 599 N TYR A 39 12.001 -3.030 -17.407 1.00 0.00 N ATOM 600 CA TYR A 39 11.826 -4.019 -18.465 1.00 0.00 C ATOM 601 C TYR A 39 10.539 -4.812 -18.262 1.00 0.00 C ATOM 602 O TYR A 39 10.524 -5.829 -17.567 1.00 0.00 O ATOM 603 CB TYR A 39 13.023 -4.970 -18.505 1.00 0.00 C ATOM 604 CG TYR A 39 13.862 -4.835 -19.756 1.00 0.00 C ATOM 605 CD1 TYR A 39 13.271 -4.806 -21.013 1.00 0.00 C ATOM 606 CD2 TYR A 39 15.246 -4.735 -19.680 1.00 0.00 C ATOM 607 CE1 TYR A 39 14.034 -4.683 -22.158 1.00 0.00 C ATOM 608 CE2 TYR A 39 16.016 -4.611 -20.820 1.00 0.00 C ATOM 609 CZ TYR A 39 15.406 -4.586 -22.057 1.00 0.00 C ATOM 610 OH TYR A 39 16.169 -4.462 -23.195 1.00 0.00 O ATOM 0 H TYR A 39 12.316 -3.416 -16.517 1.00 0.00 H new ATOM 0 HA TYR A 39 11.759 -3.489 -19.415 1.00 0.00 H new ATOM 0 HB2 TYR A 39 13.652 -4.786 -17.634 1.00 0.00 H new ATOM 0 HB3 TYR A 39 12.664 -5.996 -18.427 1.00 0.00 H new ATOM 0 HD1 TYR A 39 12.197 -4.881 -21.096 1.00 0.00 H new ATOM 0 HD2 TYR A 39 15.728 -4.755 -18.713 1.00 0.00 H new ATOM 0 HE1 TYR A 39 13.558 -4.663 -23.127 1.00 0.00 H new ATOM 0 HE2 TYR A 39 17.091 -4.534 -20.743 1.00 0.00 H new ATOM 0 HH TYR A 39 17.116 -4.404 -22.949 1.00 0.00 H new ATOM 620 N LYS A 40 9.458 -4.340 -18.874 1.00 0.00 N ATOM 621 CA LYS A 40 8.165 -5.004 -18.765 1.00 0.00 C ATOM 622 C LYS A 40 7.939 -5.952 -19.938 1.00 0.00 C ATOM 623 O LYS A 40 8.743 -6.005 -20.868 1.00 0.00 O ATOM 624 CB LYS A 40 7.040 -3.968 -18.709 1.00 0.00 C ATOM 625 CG LYS A 40 6.127 -4.126 -17.504 1.00 0.00 C ATOM 626 CD LYS A 40 4.780 -4.708 -17.898 1.00 0.00 C ATOM 627 CE LYS A 40 3.682 -4.268 -16.942 1.00 0.00 C ATOM 628 NZ LYS A 40 3.472 -5.255 -15.847 1.00 0.00 N ATOM 0 H LYS A 40 9.452 -3.499 -19.451 1.00 0.00 H new ATOM 0 HA LYS A 40 8.161 -5.587 -17.844 1.00 0.00 H new ATOM 0 HB2 LYS A 40 7.477 -2.970 -18.695 1.00 0.00 H new ATOM 0 HB3 LYS A 40 6.444 -4.042 -19.618 1.00 0.00 H new ATOM 0 HG2 LYS A 40 6.603 -4.774 -16.768 1.00 0.00 H new ATOM 0 HG3 LYS A 40 5.980 -3.157 -17.028 1.00 0.00 H new ATOM 0 HD2 LYS A 40 4.529 -4.394 -18.911 1.00 0.00 H new ATOM 0 HD3 LYS A 40 4.841 -5.796 -17.907 1.00 0.00 H new ATOM 0 HE2 LYS A 40 3.940 -3.300 -16.513 1.00 0.00 H new ATOM 0 HE3 LYS A 40 2.752 -4.135 -17.494 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 2.716 -4.919 -15.217 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 3.201 -6.173 -16.254 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 4.352 -5.364 -15.304 1.00 0.00 H new ATOM 642 N GLU A 41 6.840 -6.698 -19.887 1.00 0.00 N ATOM 643 CA GLU A 41 6.509 -7.643 -20.947 1.00 0.00 C ATOM 644 C GLU A 41 7.707 -8.529 -21.280 1.00 0.00 C ATOM 645 O GLU A 41 8.662 -8.616 -20.509 1.00 0.00 O ATOM 646 CB GLU A 41 6.049 -6.897 -22.201 1.00 0.00 C ATOM 647 CG GLU A 41 5.010 -5.824 -21.924 1.00 0.00 C ATOM 648 CD GLU A 41 3.695 -6.397 -21.431 1.00 0.00 C ATOM 649 OE1 GLU A 41 2.867 -6.794 -22.277 1.00 0.00 O ATOM 650 OE2 GLU A 41 3.496 -6.449 -20.199 1.00 0.00 O ATOM 0 H GLU A 41 6.164 -6.666 -19.124 1.00 0.00 H new ATOM 0 HA GLU A 41 5.697 -8.277 -20.592 1.00 0.00 H new ATOM 0 HB2 GLU A 41 6.915 -6.438 -22.678 1.00 0.00 H new ATOM 0 HB3 GLU A 41 5.637 -7.615 -22.910 1.00 0.00 H new ATOM 0 HG2 GLU A 41 5.400 -5.129 -21.181 1.00 0.00 H new ATOM 0 HG3 GLU A 41 4.834 -5.251 -22.834 1.00 0.00 H new ATOM 657 N LYS A 42 7.647 -9.185 -22.434 1.00 0.00 N ATOM 658 CA LYS A 42 8.726 -10.063 -22.871 1.00 0.00 C ATOM 659 C LYS A 42 9.879 -9.258 -23.461 1.00 0.00 C ATOM 660 O LYS A 42 11.042 -9.491 -23.135 1.00 0.00 O ATOM 661 CB LYS A 42 8.207 -11.065 -23.905 1.00 0.00 C ATOM 662 CG LYS A 42 7.817 -12.407 -23.310 1.00 0.00 C ATOM 663 CD LYS A 42 7.928 -13.525 -24.333 1.00 0.00 C ATOM 664 CE LYS A 42 8.481 -14.797 -23.710 1.00 0.00 C ATOM 665 NZ LYS A 42 7.547 -15.946 -23.874 1.00 0.00 N ATOM 0 H LYS A 42 6.863 -9.125 -23.083 1.00 0.00 H new ATOM 0 HA LYS A 42 9.095 -10.606 -22.000 1.00 0.00 H new ATOM 0 HB2 LYS A 42 7.342 -10.637 -24.411 1.00 0.00 H new ATOM 0 HB3 LYS A 42 8.974 -11.222 -24.663 1.00 0.00 H new ATOM 0 HG2 LYS A 42 8.459 -12.628 -22.457 1.00 0.00 H new ATOM 0 HG3 LYS A 42 6.795 -12.356 -22.935 1.00 0.00 H new ATOM 0 HD2 LYS A 42 6.946 -13.726 -24.762 1.00 0.00 H new ATOM 0 HD3 LYS A 42 8.575 -13.208 -25.151 1.00 0.00 H new ATOM 0 HE2 LYS A 42 9.439 -15.039 -24.169 1.00 0.00 H new ATOM 0 HE3 LYS A 42 8.669 -14.630 -22.649 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 7.960 -16.794 -23.436 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 6.641 -15.725 -23.414 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 7.387 -16.122 -24.887 1.00 0.00 H new ATOM 679 N ARG A 43 9.547 -8.308 -24.330 1.00 0.00 N ATOM 680 CA ARG A 43 10.555 -7.468 -24.965 1.00 0.00 C ATOM 681 C ARG A 43 10.249 -5.989 -24.743 1.00 0.00 C ATOM 682 O ARG A 43 11.157 -5.171 -24.605 1.00 0.00 O ATOM 683 CB ARG A 43 10.627 -7.765 -26.464 1.00 0.00 C ATOM 684 CG ARG A 43 11.001 -9.203 -26.782 1.00 0.00 C ATOM 685 CD ARG A 43 11.631 -9.322 -28.161 1.00 0.00 C ATOM 686 NE ARG A 43 10.640 -9.616 -29.193 1.00 0.00 N ATOM 687 CZ ARG A 43 10.849 -9.421 -30.490 1.00 0.00 C ATOM 688 NH1 ARG A 43 12.009 -8.935 -30.912 1.00 0.00 N ATOM 689 NH2 ARG A 43 9.898 -9.712 -31.368 1.00 0.00 N ATOM 0 H ARG A 43 8.588 -8.101 -24.610 1.00 0.00 H new ATOM 0 HA ARG A 43 11.519 -7.694 -24.510 1.00 0.00 H new ATOM 0 HB2 ARG A 43 9.661 -7.541 -26.917 1.00 0.00 H new ATOM 0 HB3 ARG A 43 11.357 -7.098 -26.923 1.00 0.00 H new ATOM 0 HG2 ARG A 43 11.697 -9.574 -26.030 1.00 0.00 H new ATOM 0 HG3 ARG A 43 10.112 -9.831 -26.731 1.00 0.00 H new ATOM 0 HD2 ARG A 43 12.145 -8.392 -28.406 1.00 0.00 H new ATOM 0 HD3 ARG A 43 12.385 -10.109 -28.148 1.00 0.00 H new ATOM 0 HE ARG A 43 9.738 -9.992 -28.901 1.00 0.00 H new ATOM 0 HH11 ARG A 43 12.743 -8.710 -30.240 1.00 0.00 H new ATOM 0 HH12 ARG A 43 12.167 -8.786 -31.909 1.00 0.00 H new ATOM 0 HH21 ARG A 43 9.005 -10.086 -31.047 1.00 0.00 H new ATOM 0 HH22 ARG A 43 10.060 -9.562 -32.364 1.00 0.00 H new ATOM 703 N ASN A 44 8.963 -5.655 -24.709 1.00 0.00 N ATOM 704 CA ASN A 44 8.537 -4.275 -24.504 1.00 0.00 C ATOM 705 C ASN A 44 9.259 -3.654 -23.312 1.00 0.00 C ATOM 706 O ASN A 44 9.821 -4.362 -22.475 1.00 0.00 O ATOM 707 CB ASN A 44 7.024 -4.214 -24.287 1.00 0.00 C ATOM 708 CG ASN A 44 6.469 -2.815 -24.477 1.00 0.00 C ATOM 709 OD1 ASN A 44 6.700 -2.178 -25.504 1.00 0.00 O ATOM 710 ND2 ASN A 44 5.733 -2.331 -23.483 1.00 0.00 N ATOM 0 H ASN A 44 8.198 -6.320 -24.821 1.00 0.00 H new ATOM 0 HA ASN A 44 8.793 -3.705 -25.397 1.00 0.00 H new ATOM 0 HB2 ASN A 44 6.532 -4.895 -24.982 1.00 0.00 H new ATOM 0 HB3 ASN A 44 6.790 -4.562 -23.281 1.00 0.00 H new ATOM 0 HD21 ASN A 44 5.333 -1.395 -23.553 1.00 0.00 H new ATOM 0 HD22 ASN A 44 5.567 -2.895 -22.649 1.00 0.00 H new ATOM 717 N LEU A 45 9.239 -2.328 -23.241 1.00 0.00 N ATOM 718 CA LEU A 45 9.891 -1.610 -22.151 1.00 0.00 C ATOM 719 C LEU A 45 8.967 -0.543 -21.573 1.00 0.00 C ATOM 720 O LEU A 45 8.052 -0.069 -22.247 1.00 0.00 O ATOM 721 CB LEU A 45 11.188 -0.966 -22.643 1.00 0.00 C ATOM 722 CG LEU A 45 12.271 -0.747 -21.585 1.00 0.00 C ATOM 723 CD1 LEU A 45 13.655 -0.868 -22.205 1.00 0.00 C ATOM 724 CD2 LEU A 45 12.100 0.611 -20.920 1.00 0.00 C ATOM 0 H LEU A 45 8.778 -1.728 -23.925 1.00 0.00 H new ATOM 0 HA LEU A 45 10.124 -2.327 -21.364 1.00 0.00 H new ATOM 0 HB2 LEU A 45 11.602 -1.590 -23.435 1.00 0.00 H new ATOM 0 HB3 LEU A 45 10.945 -0.002 -23.091 1.00 0.00 H new ATOM 0 HG LEU A 45 12.168 -1.519 -20.822 1.00 0.00 H new ATOM 0 HD11 LEU A 45 14.413 -0.709 -21.438 1.00 0.00 H new ATOM 0 HD12 LEU A 45 13.776 -1.863 -22.634 1.00 0.00 H new ATOM 0 HD13 LEU A 45 13.770 -0.119 -22.988 1.00 0.00 H new ATOM 0 HD21 LEU A 45 12.879 0.750 -20.170 1.00 0.00 H new ATOM 0 HD22 LEU A 45 12.176 1.396 -21.672 1.00 0.00 H new ATOM 0 HD23 LEU A 45 11.122 0.661 -20.441 1.00 0.00 H new ATOM 736 N GLN A 46 9.215 -0.167 -20.323 1.00 0.00 N ATOM 737 CA GLN A 46 8.406 0.846 -19.655 1.00 0.00 C ATOM 738 C GLN A 46 9.290 1.883 -18.970 1.00 0.00 C ATOM 739 O GLN A 46 10.481 1.656 -18.756 1.00 0.00 O ATOM 740 CB GLN A 46 7.477 0.193 -18.630 1.00 0.00 C ATOM 741 CG GLN A 46 6.047 0.034 -19.120 1.00 0.00 C ATOM 742 CD GLN A 46 5.211 -0.842 -18.207 1.00 0.00 C ATOM 743 OE1 GLN A 46 4.688 -1.875 -18.626 1.00 0.00 O ATOM 744 NE2 GLN A 46 5.081 -0.433 -16.950 1.00 0.00 N ATOM 0 H GLN A 46 9.969 -0.548 -19.752 1.00 0.00 H new ATOM 0 HA GLN A 46 7.804 1.351 -20.411 1.00 0.00 H new ATOM 0 HB2 GLN A 46 7.873 -0.788 -18.366 1.00 0.00 H new ATOM 0 HB3 GLN A 46 7.476 0.792 -17.719 1.00 0.00 H new ATOM 0 HG2 GLN A 46 5.583 1.017 -19.199 1.00 0.00 H new ATOM 0 HG3 GLN A 46 6.056 -0.396 -20.122 1.00 0.00 H new ATOM 0 HE21 GLN A 46 5.532 0.430 -16.645 1.00 0.00 H new ATOM 0 HE22 GLN A 46 4.530 -0.982 -16.290 1.00 0.00 H new ATOM 753 N CYS A 47 8.699 3.023 -18.628 1.00 0.00 N ATOM 754 CA CYS A 47 9.431 4.097 -17.968 1.00 0.00 C ATOM 755 C CYS A 47 8.770 4.473 -16.645 1.00 0.00 C ATOM 756 O CYS A 47 7.616 4.903 -16.617 1.00 0.00 O ATOM 757 CB CYS A 47 9.510 5.324 -18.878 1.00 0.00 C ATOM 758 SG CYS A 47 11.205 5.782 -19.364 1.00 0.00 S ATOM 0 H CYS A 47 7.714 3.227 -18.797 1.00 0.00 H new ATOM 0 HA CYS A 47 10.440 3.741 -17.762 1.00 0.00 H new ATOM 0 HB2 CYS A 47 8.924 5.134 -19.778 1.00 0.00 H new ATOM 0 HB3 CYS A 47 9.048 6.170 -18.370 1.00 0.00 H new ATOM 763 N ILE A 48 9.508 4.309 -15.553 1.00 0.00 N ATOM 764 CA ILE A 48 8.994 4.633 -14.228 1.00 0.00 C ATOM 765 C ILE A 48 9.699 5.855 -13.649 1.00 0.00 C ATOM 766 O ILE A 48 10.894 6.057 -13.865 1.00 0.00 O ATOM 767 CB ILE A 48 9.159 3.450 -13.256 1.00 0.00 C ATOM 768 CG1 ILE A 48 8.647 2.159 -13.897 1.00 0.00 C ATOM 769 CG2 ILE A 48 8.424 3.729 -11.953 1.00 0.00 C ATOM 770 CD1 ILE A 48 8.576 0.993 -12.936 1.00 0.00 C ATOM 0 H ILE A 48 10.464 3.954 -15.559 1.00 0.00 H new ATOM 0 HA ILE A 48 7.932 4.851 -14.345 1.00 0.00 H new ATOM 0 HB ILE A 48 10.219 3.327 -13.034 1.00 0.00 H new ATOM 0 HG12 ILE A 48 7.655 2.338 -14.312 1.00 0.00 H new ATOM 0 HG13 ILE A 48 9.298 1.894 -14.730 1.00 0.00 H new ATOM 0 HG21 ILE A 48 8.550 2.884 -11.276 1.00 0.00 H new ATOM 0 HG22 ILE A 48 8.832 4.628 -11.491 1.00 0.00 H new ATOM 0 HG23 ILE A 48 7.363 3.875 -12.158 1.00 0.00 H new ATOM 0 HD11 ILE A 48 8.205 0.112 -13.460 1.00 0.00 H new ATOM 0 HD12 ILE A 48 9.570 0.787 -12.539 1.00 0.00 H new ATOM 0 HD13 ILE A 48 7.902 1.238 -12.115 1.00 0.00 H new ATOM 782 N CYS A 49 8.951 6.668 -12.910 1.00 0.00 N ATOM 783 CA CYS A 49 9.502 7.870 -12.297 1.00 0.00 C ATOM 784 C CYS A 49 10.010 7.578 -10.888 1.00 0.00 C ATOM 785 O CYS A 49 9.893 6.456 -10.394 1.00 0.00 O ATOM 786 CB CYS A 49 8.446 8.975 -12.252 1.00 0.00 C ATOM 787 SG CYS A 49 8.349 9.974 -13.772 1.00 0.00 S ATOM 0 H CYS A 49 7.960 6.515 -12.721 1.00 0.00 H new ATOM 0 HA CYS A 49 10.342 8.205 -12.905 1.00 0.00 H new ATOM 0 HB2 CYS A 49 7.472 8.524 -12.064 1.00 0.00 H new ATOM 0 HB3 CYS A 49 8.660 9.634 -11.410 1.00 0.00 H new ATOM 792 N ASP A 50 10.574 8.595 -10.246 1.00 0.00 N ATOM 793 CA ASP A 50 11.098 8.449 -8.893 1.00 0.00 C ATOM 794 C ASP A 50 10.777 9.679 -8.050 1.00 0.00 C ATOM 795 O ASP A 50 10.843 10.810 -8.532 1.00 0.00 O ATOM 796 CB ASP A 50 12.611 8.223 -8.931 1.00 0.00 C ATOM 797 CG ASP A 50 12.982 6.903 -9.578 1.00 0.00 C ATOM 798 OD1 ASP A 50 12.666 6.718 -10.771 1.00 0.00 O ATOM 799 OD2 ASP A 50 13.588 6.055 -8.890 1.00 0.00 O ATOM 0 H ASP A 50 10.680 9.530 -10.641 1.00 0.00 H new ATOM 0 HA ASP A 50 10.620 7.583 -8.436 1.00 0.00 H new ATOM 0 HB2 ASP A 50 13.084 9.038 -9.478 1.00 0.00 H new ATOM 0 HB3 ASP A 50 13.005 8.250 -7.915 1.00 0.00 H new ATOM 804 N TYR A 51 10.427 9.451 -6.789 1.00 0.00 N ATOM 805 CA TYR A 51 10.092 10.540 -5.879 1.00 0.00 C ATOM 806 C TYR A 51 10.782 10.356 -4.531 1.00 0.00 C ATOM 807 O TYR A 51 10.318 10.860 -3.508 1.00 0.00 O ATOM 808 CB TYR A 51 8.577 10.619 -5.682 1.00 0.00 C ATOM 809 CG TYR A 51 7.835 11.138 -6.893 1.00 0.00 C ATOM 810 CD1 TYR A 51 7.741 12.502 -7.142 1.00 0.00 C ATOM 811 CD2 TYR A 51 7.227 10.266 -7.787 1.00 0.00 C ATOM 812 CE1 TYR A 51 7.063 12.981 -8.246 1.00 0.00 C ATOM 813 CE2 TYR A 51 6.549 10.736 -8.895 1.00 0.00 C ATOM 814 CZ TYR A 51 6.470 12.094 -9.120 1.00 0.00 C ATOM 815 OH TYR A 51 5.794 12.567 -10.222 1.00 0.00 O ATOM 0 H TYR A 51 10.368 8.521 -6.374 1.00 0.00 H new ATOM 0 HA TYR A 51 10.444 11.471 -6.322 1.00 0.00 H new ATOM 0 HB2 TYR A 51 8.199 9.627 -5.432 1.00 0.00 H new ATOM 0 HB3 TYR A 51 8.363 11.265 -4.831 1.00 0.00 H new ATOM 0 HD1 TYR A 51 8.206 13.199 -6.461 1.00 0.00 H new ATOM 0 HD2 TYR A 51 7.285 9.202 -7.613 1.00 0.00 H new ATOM 0 HE1 TYR A 51 6.998 14.044 -8.424 1.00 0.00 H new ATOM 0 HE2 TYR A 51 6.084 10.044 -9.581 1.00 0.00 H new ATOM 0 HH TYR A 51 6.101 13.474 -10.429 1.00 0.00 H new ATOM 825 N CYS A 52 11.896 9.632 -4.539 1.00 0.00 N ATOM 826 CA CYS A 52 12.654 9.380 -3.319 1.00 0.00 C ATOM 827 C CYS A 52 14.139 9.212 -3.625 1.00 0.00 C ATOM 828 O CYS A 52 14.515 8.843 -4.737 1.00 0.00 O ATOM 829 CB CYS A 52 12.123 8.131 -2.613 1.00 0.00 C ATOM 830 SG CYS A 52 10.616 8.416 -1.629 1.00 0.00 S ATOM 0 H CYS A 52 12.294 9.209 -5.377 1.00 0.00 H new ATOM 0 HA CYS A 52 12.532 10.241 -2.661 1.00 0.00 H new ATOM 0 HB2 CYS A 52 11.917 7.365 -3.360 1.00 0.00 H new ATOM 0 HB3 CYS A 52 12.902 7.738 -1.960 1.00 0.00 H new ATOM 835 N GLU A 53 14.977 9.487 -2.631 1.00 0.00 N ATOM 836 CA GLU A 53 16.421 9.367 -2.795 1.00 0.00 C ATOM 837 C GLU A 53 17.089 8.982 -1.478 1.00 0.00 C ATOM 838 O GLU A 53 16.416 8.635 -0.507 1.00 0.00 O ATOM 839 CB GLU A 53 17.009 10.681 -3.312 1.00 0.00 C ATOM 840 CG GLU A 53 16.330 11.199 -4.569 1.00 0.00 C ATOM 841 CD GLU A 53 16.888 12.533 -5.026 1.00 0.00 C ATOM 842 OE1 GLU A 53 17.161 13.390 -4.159 1.00 0.00 O ATOM 843 OE2 GLU A 53 17.051 12.720 -6.250 1.00 0.00 O ATOM 0 H GLU A 53 14.681 9.794 -1.704 1.00 0.00 H new ATOM 0 HA GLU A 53 16.613 8.579 -3.524 1.00 0.00 H new ATOM 0 HB2 GLU A 53 16.932 11.436 -2.530 1.00 0.00 H new ATOM 0 HB3 GLU A 53 18.071 10.539 -3.515 1.00 0.00 H new ATOM 0 HG2 GLU A 53 16.447 10.467 -5.368 1.00 0.00 H new ATOM 0 HG3 GLU A 53 15.261 11.301 -4.384 1.00 0.00 H new ATOM 850 N TYR A 54 18.415 9.045 -1.453 1.00 0.00 N ATOM 851 CA TYR A 54 19.174 8.701 -0.256 1.00 0.00 C ATOM 852 C TYR A 54 18.741 9.558 0.929 1.00 0.00 C ATOM 853 O TYR A 54 18.055 9.084 1.833 1.00 0.00 O ATOM 854 CB TYR A 54 20.672 8.879 -0.509 1.00 0.00 C ATOM 855 CG TYR A 54 21.206 10.221 -0.061 1.00 0.00 C ATOM 856 CD1 TYR A 54 21.645 10.417 1.242 1.00 0.00 C ATOM 857 CD2 TYR A 54 21.273 11.293 -0.943 1.00 0.00 C ATOM 858 CE1 TYR A 54 22.133 11.642 1.656 1.00 0.00 C ATOM 859 CE2 TYR A 54 21.761 12.521 -0.539 1.00 0.00 C ATOM 860 CZ TYR A 54 22.189 12.691 0.762 1.00 0.00 C ATOM 861 OH TYR A 54 22.675 13.912 1.169 1.00 0.00 O ATOM 0 H TYR A 54 18.987 9.331 -2.248 1.00 0.00 H new ATOM 0 HA TYR A 54 18.974 7.656 -0.017 1.00 0.00 H new ATOM 0 HB2 TYR A 54 21.216 8.089 0.009 1.00 0.00 H new ATOM 0 HB3 TYR A 54 20.869 8.756 -1.574 1.00 0.00 H new ATOM 0 HD1 TYR A 54 21.604 9.598 1.944 1.00 0.00 H new ATOM 0 HD2 TYR A 54 20.938 11.164 -1.962 1.00 0.00 H new ATOM 0 HE1 TYR A 54 22.469 11.777 2.674 1.00 0.00 H new ATOM 0 HE2 TYR A 54 21.807 13.343 -1.238 1.00 0.00 H new ATOM 0 HH TYR A 54 22.648 14.542 0.419 1.00 0.00 H new TER 871 TYR A 54