USER MOD reduce.3.24.130724 H: found=0, std=0, add=496, rem=0, adj=24 USER MOD reduce.3.24.130724 removed 485 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 8 ASN : amide:sc= -4.77! C(o=-6.8!,f=-5.6!) USER MOD Set 1.2: A 45 HIS : no HD1:sc= 0 K(o=-6.8,f=-6.1) USER MOD Set 1.3: A 66 HIS : no HE2:sc= -1.99 K(o=-6.8,f=-9.1!) USER MOD Set 2.1: A 20 HIS : no HE2:sc= 1.04 K(o=1,f=-3.3!) USER MOD Set 2.2: A 53 HIS : no HD1:sc= -0.0262 K(o=1,f=-1.2!) USER MOD Set 3.1: A 17 HIS : no HE2:sc= 0 X(o=-0.5,f=-0.54) USER MOD Set 3.2: A 30 HIS : no HD1:sc= -0.504 K(o=-0.5,f=-1.6) USER MOD Single : A 5 THR OG1 : rot 32:sc= 0.704 USER MOD Single : A 6 TYR OH : rot 130:sc= 0.414 USER MOD Single : A 9 LYS NZ :NH3+ -169:sc= 1.21 (180deg=1.09) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= 0.353 X(o=0.35,f=-0.031) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -165:sc= -0.723! (180deg=-0.934!) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 CYS SG : rot 180:sc= 0 USER MOD Single : A 29 CYS SG : rot 180:sc= -0.169 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ -105:sc= 0.499 (180deg=-1.26!) USER MOD Single : A 42 LYS NZ :NH3+ -141:sc= 1.09 (180deg=-0.583) USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ -172:sc= 1.21 (180deg=1.18) USER MOD Single : A 49 CYS SG : rot 180:sc= -0.792 USER MOD Single : A 50 LYS NZ :NH3+ 146:sc= 2.34 (180deg=0.895) USER MOD Single : A 51 THR OG1 : rot -170:sc= 0 USER MOD Single : A 52 CYS SG : rot 180:sc= 0 USER MOD Single : A 54 LYS NZ :NH3+ -157:sc= -0.173 (180deg=-0.969) USER MOD Single : A 55 SER OG : rot 180:sc= 0.0372 USER MOD Single : A 56 ASN : amide:sc= 1.15 K(o=1.2,f=0) USER MOD Single : A 57 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 60 THR OG1 : rot 180:sc= 0.389 USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 CYS SG : rot 180:sc= 0 USER MOD Single : A 65 CYS SG : rot 180:sc= 0 USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 13 N ASP A 2 8.761 3.079 -8.718 1.00 0.00 N ATOM 14 CA ASP A 2 8.549 1.722 -9.181 1.00 0.00 C ATOM 15 C ASP A 2 8.522 0.835 -7.938 1.00 0.00 C ATOM 16 O ASP A 2 8.653 1.351 -6.826 1.00 0.00 O ATOM 17 CB ASP A 2 9.619 1.307 -10.198 1.00 0.00 C ATOM 18 CG ASP A 2 11.021 1.443 -9.626 1.00 0.00 C ATOM 19 OD1 ASP A 2 11.512 2.594 -9.618 1.00 0.00 O ATOM 20 OD2 ASP A 2 11.558 0.398 -9.208 1.00 0.00 O ATOM 0 HA ASP A 2 7.605 1.625 -9.718 1.00 0.00 H new ATOM 0 HB2 ASP A 2 9.449 0.275 -10.504 1.00 0.00 H new ATOM 0 HB3 ASP A 2 9.529 1.923 -11.092 1.00 0.00 H new ATOM 25 N VAL A 3 8.229 -0.454 -8.121 1.00 0.00 N ATOM 26 CA VAL A 3 7.868 -1.366 -7.044 1.00 0.00 C ATOM 27 C VAL A 3 8.883 -1.342 -5.897 1.00 0.00 C ATOM 28 O VAL A 3 10.040 -1.717 -6.076 1.00 0.00 O ATOM 29 CB VAL A 3 7.599 -2.779 -7.602 1.00 0.00 C ATOM 30 CG1 VAL A 3 8.764 -3.367 -8.413 1.00 0.00 C ATOM 31 CG2 VAL A 3 7.225 -3.762 -6.483 1.00 0.00 C ATOM 0 H VAL A 3 8.237 -0.897 -9.040 1.00 0.00 H new ATOM 0 HA VAL A 3 6.936 -1.019 -6.598 1.00 0.00 H new ATOM 0 HB VAL A 3 6.761 -2.649 -8.286 1.00 0.00 H new ATOM 0 HG11 VAL A 3 8.494 -4.361 -8.769 1.00 0.00 H new ATOM 0 HG12 VAL A 3 8.976 -2.722 -9.265 1.00 0.00 H new ATOM 0 HG13 VAL A 3 9.649 -3.436 -7.781 1.00 0.00 H new ATOM 0 HG21 VAL A 3 7.042 -4.748 -6.911 1.00 0.00 H new ATOM 0 HG22 VAL A 3 8.043 -3.824 -5.765 1.00 0.00 H new ATOM 0 HG23 VAL A 3 6.324 -3.413 -5.978 1.00 0.00 H new ATOM 41 N VAL A 4 8.437 -0.933 -4.706 1.00 0.00 N ATOM 42 CA VAL A 4 9.222 -1.044 -3.489 1.00 0.00 C ATOM 43 C VAL A 4 8.693 -2.256 -2.737 1.00 0.00 C ATOM 44 O VAL A 4 7.540 -2.663 -2.910 1.00 0.00 O ATOM 45 CB VAL A 4 9.118 0.244 -2.657 1.00 0.00 C ATOM 46 CG1 VAL A 4 9.771 0.092 -1.271 1.00 0.00 C ATOM 47 CG2 VAL A 4 9.788 1.414 -3.388 1.00 0.00 C ATOM 0 H VAL A 4 7.517 -0.515 -4.566 1.00 0.00 H new ATOM 0 HA VAL A 4 10.282 -1.175 -3.708 1.00 0.00 H new ATOM 0 HB VAL A 4 8.055 0.443 -2.522 1.00 0.00 H new ATOM 0 HG11 VAL A 4 9.674 1.026 -0.718 1.00 0.00 H new ATOM 0 HG12 VAL A 4 9.275 -0.708 -0.721 1.00 0.00 H new ATOM 0 HG13 VAL A 4 10.827 -0.150 -1.391 1.00 0.00 H new ATOM 0 HG21 VAL A 4 9.704 2.317 -2.783 1.00 0.00 H new ATOM 0 HG22 VAL A 4 10.841 1.185 -3.553 1.00 0.00 H new ATOM 0 HG23 VAL A 4 9.296 1.573 -4.348 1.00 0.00 H new ATOM 57 N THR A 5 9.538 -2.809 -1.868 1.00 0.00 N ATOM 58 CA THR A 5 9.065 -3.617 -0.776 1.00 0.00 C ATOM 59 C THR A 5 9.571 -3.050 0.545 1.00 0.00 C ATOM 60 O THR A 5 10.728 -2.648 0.650 1.00 0.00 O ATOM 61 CB THR A 5 9.445 -5.090 -0.985 1.00 0.00 C ATOM 62 OG1 THR A 5 9.046 -5.813 0.153 1.00 0.00 O ATOM 63 CG2 THR A 5 10.942 -5.324 -1.207 1.00 0.00 C ATOM 0 H THR A 5 10.552 -2.704 -1.910 1.00 0.00 H new ATOM 0 HA THR A 5 7.976 -3.586 -0.742 1.00 0.00 H new ATOM 0 HB THR A 5 8.939 -5.421 -1.892 1.00 0.00 H new ATOM 0 HG1 THR A 5 8.237 -5.409 0.530 1.00 0.00 H new ATOM 0 HG21 THR A 5 11.127 -6.389 -1.346 1.00 0.00 H new ATOM 0 HG22 THR A 5 11.268 -4.780 -2.094 1.00 0.00 H new ATOM 0 HG23 THR A 5 11.498 -4.970 -0.339 1.00 0.00 H new ATOM 71 N TYR A 6 8.690 -3.031 1.548 1.00 0.00 N ATOM 72 CA TYR A 6 9.107 -2.913 2.930 1.00 0.00 C ATOM 73 C TYR A 6 9.546 -4.306 3.361 1.00 0.00 C ATOM 74 O TYR A 6 8.694 -5.168 3.597 1.00 0.00 O ATOM 75 CB TYR A 6 7.968 -2.373 3.807 1.00 0.00 C ATOM 76 CG TYR A 6 7.602 -0.920 3.548 1.00 0.00 C ATOM 77 CD1 TYR A 6 8.587 0.080 3.648 1.00 0.00 C ATOM 78 CD2 TYR A 6 6.297 -0.569 3.155 1.00 0.00 C ATOM 79 CE1 TYR A 6 8.266 1.421 3.376 1.00 0.00 C ATOM 80 CE2 TYR A 6 5.990 0.770 2.849 1.00 0.00 C ATOM 81 CZ TYR A 6 6.945 1.780 3.069 1.00 0.00 C ATOM 82 OH TYR A 6 6.604 3.100 2.968 1.00 0.00 O ATOM 0 H TYR A 6 7.680 -3.097 1.418 1.00 0.00 H new ATOM 0 HA TYR A 6 9.925 -2.201 3.040 1.00 0.00 H new ATOM 0 HB2 TYR A 6 7.083 -2.990 3.650 1.00 0.00 H new ATOM 0 HB3 TYR A 6 8.251 -2.481 4.854 1.00 0.00 H new ATOM 0 HD1 TYR A 6 9.594 -0.184 3.935 1.00 0.00 H new ATOM 0 HD2 TYR A 6 5.531 -1.327 3.088 1.00 0.00 H new ATOM 0 HE1 TYR A 6 9.037 2.176 3.403 1.00 0.00 H new ATOM 0 HE2 TYR A 6 5.021 1.023 2.445 1.00 0.00 H new ATOM 0 HH TYR A 6 6.121 3.250 2.129 1.00 0.00 H new ATOM 92 N GLU A 7 10.862 -4.538 3.431 1.00 0.00 N ATOM 93 CA GLU A 7 11.430 -5.822 3.813 1.00 0.00 C ATOM 94 C GLU A 7 11.288 -6.089 5.312 1.00 0.00 C ATOM 95 O GLU A 7 12.242 -6.161 6.083 1.00 0.00 O ATOM 96 CB GLU A 7 12.846 -6.004 3.283 1.00 0.00 C ATOM 97 CG GLU A 7 13.812 -4.838 3.541 1.00 0.00 C ATOM 98 CD GLU A 7 15.228 -5.188 3.092 1.00 0.00 C ATOM 99 OE1 GLU A 7 15.683 -6.295 3.453 1.00 0.00 O ATOM 100 OE2 GLU A 7 15.825 -4.346 2.388 1.00 0.00 O ATOM 0 H GLU A 7 11.564 -3.828 3.221 1.00 0.00 H new ATOM 0 HA GLU A 7 10.841 -6.598 3.325 1.00 0.00 H new ATOM 0 HB2 GLU A 7 13.267 -6.905 3.728 1.00 0.00 H new ATOM 0 HB3 GLU A 7 12.792 -6.175 2.208 1.00 0.00 H new ATOM 0 HG2 GLU A 7 13.467 -3.951 3.009 1.00 0.00 H new ATOM 0 HG3 GLU A 7 13.814 -4.592 4.603 1.00 0.00 H new ATOM 107 N ASN A 8 10.033 -6.280 5.689 1.00 0.00 N ATOM 108 CA ASN A 8 9.590 -6.642 7.023 1.00 0.00 C ATOM 109 C ASN A 8 9.824 -8.123 7.270 1.00 0.00 C ATOM 110 O ASN A 8 10.050 -8.889 6.327 1.00 0.00 O ATOM 111 CB ASN A 8 8.126 -6.264 7.230 1.00 0.00 C ATOM 112 CG ASN A 8 7.157 -7.027 6.326 1.00 0.00 C ATOM 113 OD1 ASN A 8 7.008 -8.250 6.371 1.00 0.00 O ATOM 114 ND2 ASN A 8 6.471 -6.287 5.469 1.00 0.00 N ATOM 0 H ASN A 8 9.256 -6.181 5.036 1.00 0.00 H new ATOM 0 HA ASN A 8 10.177 -6.082 7.751 1.00 0.00 H new ATOM 0 HB2 ASN A 8 7.857 -6.446 8.271 1.00 0.00 H new ATOM 0 HB3 ASN A 8 8.008 -5.195 7.053 1.00 0.00 H new ATOM 0 HD21 ASN A 8 5.807 -6.728 4.832 1.00 0.00 H new ATOM 0 HD22 ASN A 8 6.607 -5.276 5.445 1.00 0.00 H new ATOM 121 N LYS A 9 9.795 -8.519 8.543 1.00 0.00 N ATOM 122 CA LYS A 9 10.277 -9.796 8.996 1.00 0.00 C ATOM 123 C LYS A 9 9.214 -10.861 8.734 1.00 0.00 C ATOM 124 O LYS A 9 9.569 -12.023 8.534 1.00 0.00 O ATOM 125 CB LYS A 9 10.679 -9.699 10.481 1.00 0.00 C ATOM 126 CG LYS A 9 11.944 -10.484 10.879 1.00 0.00 C ATOM 127 CD LYS A 9 11.836 -12.005 10.680 1.00 0.00 C ATOM 128 CE LYS A 9 12.390 -12.443 9.312 1.00 0.00 C ATOM 129 NZ LYS A 9 11.662 -13.601 8.755 1.00 0.00 N ATOM 0 H LYS A 9 9.424 -7.937 9.294 1.00 0.00 H new ATOM 0 HA LYS A 9 11.170 -10.090 8.444 1.00 0.00 H new ATOM 0 HB2 LYS A 9 10.831 -8.649 10.730 1.00 0.00 H new ATOM 0 HB3 LYS A 9 9.846 -10.054 11.089 1.00 0.00 H new ATOM 0 HG2 LYS A 9 12.786 -10.112 10.295 1.00 0.00 H new ATOM 0 HG3 LYS A 9 12.168 -10.282 11.926 1.00 0.00 H new ATOM 0 HD2 LYS A 9 12.382 -12.515 11.474 1.00 0.00 H new ATOM 0 HD3 LYS A 9 10.793 -12.310 10.764 1.00 0.00 H new ATOM 0 HE2 LYS A 9 12.328 -11.608 8.614 1.00 0.00 H new ATOM 0 HE3 LYS A 9 13.445 -12.696 9.414 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 12.180 -13.975 7.934 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 11.581 -14.342 9.480 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 10.711 -13.303 8.458 1.00 0.00 H new ATOM 143 N LYS A 10 7.926 -10.490 8.735 1.00 0.00 N ATOM 144 CA LYS A 10 6.864 -11.420 8.352 1.00 0.00 C ATOM 145 C LYS A 10 7.211 -12.082 7.017 1.00 0.00 C ATOM 146 O LYS A 10 7.340 -13.301 6.940 1.00 0.00 O ATOM 147 CB LYS A 10 5.502 -10.727 8.192 1.00 0.00 C ATOM 148 CG LYS A 10 4.907 -9.992 9.393 1.00 0.00 C ATOM 149 CD LYS A 10 4.815 -10.885 10.642 1.00 0.00 C ATOM 150 CE LYS A 10 5.985 -10.586 11.590 1.00 0.00 C ATOM 151 NZ LYS A 10 6.053 -11.490 12.751 1.00 0.00 N ATOM 0 H LYS A 10 7.600 -9.559 8.995 1.00 0.00 H new ATOM 0 HA LYS A 10 6.789 -12.154 9.154 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.590 -10.010 7.376 1.00 0.00 H new ATOM 0 HB3 LYS A 10 4.782 -11.482 7.877 1.00 0.00 H new ATOM 0 HG2 LYS A 10 5.518 -9.118 9.619 1.00 0.00 H new ATOM 0 HG3 LYS A 10 3.912 -9.628 9.136 1.00 0.00 H new ATOM 0 HD2 LYS A 10 3.868 -10.712 11.154 1.00 0.00 H new ATOM 0 HD3 LYS A 10 4.832 -11.935 10.350 1.00 0.00 H new ATOM 0 HE2 LYS A 10 6.919 -10.654 11.033 1.00 0.00 H new ATOM 0 HE3 LYS A 10 5.900 -9.559 11.945 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 6.865 -11.230 13.346 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 5.177 -11.409 13.306 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 6.165 -12.470 12.422 1.00 0.00 H new ATOM 165 N GLY A 11 7.353 -11.259 5.977 1.00 0.00 N ATOM 166 CA GLY A 11 7.470 -11.746 4.614 1.00 0.00 C ATOM 167 C GLY A 11 7.371 -10.576 3.649 1.00 0.00 C ATOM 168 O GLY A 11 6.462 -10.530 2.832 1.00 0.00 O ATOM 0 H GLY A 11 7.389 -10.243 6.061 1.00 0.00 H new ATOM 0 HA2 GLY A 11 8.421 -12.262 4.481 1.00 0.00 H new ATOM 0 HA3 GLY A 11 6.683 -12.471 4.406 1.00 0.00 H new ATOM 172 N ASN A 12 8.304 -9.631 3.789 1.00 0.00 N ATOM 173 CA ASN A 12 8.576 -8.490 2.911 1.00 0.00 C ATOM 174 C ASN A 12 7.369 -7.998 2.091 1.00 0.00 C ATOM 175 O ASN A 12 7.041 -8.545 1.037 1.00 0.00 O ATOM 176 CB ASN A 12 9.748 -8.788 1.968 1.00 0.00 C ATOM 177 CG ASN A 12 11.012 -9.388 2.594 1.00 0.00 C ATOM 178 OD1 ASN A 12 11.788 -10.027 1.892 1.00 0.00 O ATOM 179 ND2 ASN A 12 11.270 -9.218 3.891 1.00 0.00 N ATOM 0 H ASN A 12 8.941 -9.645 4.585 1.00 0.00 H new ATOM 0 HA ASN A 12 8.831 -7.678 3.592 1.00 0.00 H new ATOM 0 HB2 ASN A 12 9.396 -9.472 1.196 1.00 0.00 H new ATOM 0 HB3 ASN A 12 10.025 -7.859 1.469 1.00 0.00 H new ATOM 0 HD21 ASN A 12 12.114 -9.620 4.300 1.00 0.00 H new ATOM 0 HD22 ASN A 12 10.624 -8.686 4.474 1.00 0.00 H new ATOM 186 N VAL A 13 6.725 -6.927 2.552 1.00 0.00 N ATOM 187 CA VAL A 13 5.520 -6.412 1.910 1.00 0.00 C ATOM 188 C VAL A 13 5.885 -5.703 0.623 1.00 0.00 C ATOM 189 O VAL A 13 6.602 -4.705 0.669 1.00 0.00 O ATOM 190 CB VAL A 13 4.711 -5.488 2.834 1.00 0.00 C ATOM 191 CG1 VAL A 13 3.801 -4.534 2.048 1.00 0.00 C ATOM 192 CG2 VAL A 13 3.836 -6.362 3.727 1.00 0.00 C ATOM 0 H VAL A 13 7.021 -6.398 3.372 1.00 0.00 H new ATOM 0 HA VAL A 13 4.878 -7.263 1.683 1.00 0.00 H new ATOM 0 HB VAL A 13 5.411 -4.884 3.411 1.00 0.00 H new ATOM 0 HG11 VAL A 13 3.250 -3.901 2.744 1.00 0.00 H new ATOM 0 HG12 VAL A 13 4.408 -3.910 1.393 1.00 0.00 H new ATOM 0 HG13 VAL A 13 3.098 -5.113 1.449 1.00 0.00 H new ATOM 0 HG21 VAL A 13 3.250 -5.729 4.394 1.00 0.00 H new ATOM 0 HG22 VAL A 13 3.164 -6.957 3.108 1.00 0.00 H new ATOM 0 HG23 VAL A 13 4.467 -7.025 4.318 1.00 0.00 H new ATOM 202 N THR A 14 5.362 -6.196 -0.497 1.00 0.00 N ATOM 203 CA THR A 14 5.587 -5.621 -1.812 1.00 0.00 C ATOM 204 C THR A 14 4.439 -4.664 -2.147 1.00 0.00 C ATOM 205 O THR A 14 3.274 -5.042 -2.017 1.00 0.00 O ATOM 206 CB THR A 14 5.703 -6.775 -2.816 1.00 0.00 C ATOM 207 OG1 THR A 14 6.733 -7.650 -2.394 1.00 0.00 O ATOM 208 CG2 THR A 14 6.049 -6.278 -4.221 1.00 0.00 C ATOM 0 H THR A 14 4.761 -7.020 -0.512 1.00 0.00 H new ATOM 0 HA THR A 14 6.508 -5.039 -1.848 1.00 0.00 H new ATOM 0 HB THR A 14 4.738 -7.280 -2.854 1.00 0.00 H new ATOM 0 HG1 THR A 14 6.813 -8.392 -3.029 1.00 0.00 H new ATOM 0 HG21 THR A 14 6.121 -7.128 -4.900 1.00 0.00 H new ATOM 0 HG22 THR A 14 5.270 -5.600 -4.569 1.00 0.00 H new ATOM 0 HG23 THR A 14 7.003 -5.751 -4.196 1.00 0.00 H new ATOM 216 N PHE A 15 4.751 -3.434 -2.572 1.00 0.00 N ATOM 217 CA PHE A 15 3.769 -2.490 -3.092 1.00 0.00 C ATOM 218 C PHE A 15 4.229 -2.002 -4.464 1.00 0.00 C ATOM 219 O PHE A 15 5.218 -1.274 -4.584 1.00 0.00 O ATOM 220 CB PHE A 15 3.517 -1.337 -2.109 1.00 0.00 C ATOM 221 CG PHE A 15 4.731 -0.596 -1.599 1.00 0.00 C ATOM 222 CD1 PHE A 15 5.544 -1.190 -0.618 1.00 0.00 C ATOM 223 CD2 PHE A 15 4.952 0.740 -1.983 1.00 0.00 C ATOM 224 CE1 PHE A 15 6.578 -0.453 -0.031 1.00 0.00 C ATOM 225 CE2 PHE A 15 5.941 1.499 -1.336 1.00 0.00 C ATOM 226 CZ PHE A 15 6.728 0.908 -0.335 1.00 0.00 C ATOM 0 H PHE A 15 5.703 -3.068 -2.562 1.00 0.00 H new ATOM 0 HA PHE A 15 2.808 -2.991 -3.208 1.00 0.00 H new ATOM 0 HB2 PHE A 15 2.858 -0.616 -2.593 1.00 0.00 H new ATOM 0 HB3 PHE A 15 2.977 -1.735 -1.250 1.00 0.00 H new ATOM 0 HD1 PHE A 15 5.371 -2.213 -0.318 1.00 0.00 H new ATOM 0 HD2 PHE A 15 4.362 1.181 -2.773 1.00 0.00 H new ATOM 0 HE1 PHE A 15 7.260 -0.932 0.656 1.00 0.00 H new ATOM 0 HE2 PHE A 15 6.095 2.533 -1.607 1.00 0.00 H new ATOM 0 HZ PHE A 15 7.451 1.503 0.203 1.00 0.00 H new ATOM 236 N ASP A 16 3.508 -2.412 -5.515 1.00 0.00 N ATOM 237 CA ASP A 16 3.795 -1.965 -6.867 1.00 0.00 C ATOM 238 C ASP A 16 3.355 -0.510 -7.027 1.00 0.00 C ATOM 239 O ASP A 16 2.251 -0.199 -7.474 1.00 0.00 O ATOM 240 CB ASP A 16 3.215 -2.910 -7.916 1.00 0.00 C ATOM 241 CG ASP A 16 3.787 -2.585 -9.290 1.00 0.00 C ATOM 242 OD1 ASP A 16 4.060 -1.405 -9.605 1.00 0.00 O ATOM 243 OD2 ASP A 16 3.978 -3.507 -10.107 1.00 0.00 O ATOM 0 H ASP A 16 2.720 -3.056 -5.445 1.00 0.00 H new ATOM 0 HA ASP A 16 4.871 -1.996 -7.040 1.00 0.00 H new ATOM 0 HB2 ASP A 16 3.445 -3.942 -7.653 1.00 0.00 H new ATOM 0 HB3 ASP A 16 2.129 -2.821 -7.936 1.00 0.00 H new ATOM 248 N HIS A 17 4.248 0.361 -6.575 1.00 0.00 N ATOM 249 CA HIS A 17 4.197 1.807 -6.598 1.00 0.00 C ATOM 250 C HIS A 17 3.618 2.338 -7.917 1.00 0.00 C ATOM 251 O HIS A 17 2.522 2.897 -7.956 1.00 0.00 O ATOM 252 CB HIS A 17 5.652 2.241 -6.370 1.00 0.00 C ATOM 253 CG HIS A 17 5.893 3.654 -5.951 1.00 0.00 C ATOM 254 ND1 HIS A 17 7.068 4.088 -5.390 1.00 0.00 N ATOM 255 CD2 HIS A 17 4.954 4.631 -5.770 1.00 0.00 C ATOM 256 CE1 HIS A 17 6.835 5.304 -4.878 1.00 0.00 C ATOM 257 NE2 HIS A 17 5.557 5.673 -5.063 1.00 0.00 N ATOM 0 H HIS A 17 5.111 0.033 -6.141 1.00 0.00 H new ATOM 0 HA HIS A 17 3.532 2.214 -5.836 1.00 0.00 H new ATOM 0 HB2 HIS A 17 6.083 1.587 -5.612 1.00 0.00 H new ATOM 0 HB3 HIS A 17 6.204 2.065 -7.293 1.00 0.00 H new ATOM 0 HD1 HIS A 17 7.952 3.580 -5.367 1.00 0.00 H new ATOM 0 HD2 HIS A 17 3.930 4.602 -6.112 1.00 0.00 H new ATOM 0 HE1 HIS A 17 7.579 5.909 -4.381 1.00 0.00 H new ATOM 265 N LYS A 18 4.364 2.162 -9.008 1.00 0.00 N ATOM 266 CA LYS A 18 4.002 2.652 -10.323 1.00 0.00 C ATOM 267 C LYS A 18 2.700 2.010 -10.801 1.00 0.00 C ATOM 268 O LYS A 18 1.844 2.720 -11.312 1.00 0.00 O ATOM 269 CB LYS A 18 5.199 2.609 -11.273 1.00 0.00 C ATOM 270 CG LYS A 18 5.036 1.644 -12.426 1.00 0.00 C ATOM 271 CD LYS A 18 5.438 0.234 -11.989 1.00 0.00 C ATOM 272 CE LYS A 18 4.640 -0.817 -12.769 1.00 0.00 C ATOM 273 NZ LYS A 18 4.799 -2.157 -12.179 1.00 0.00 N ATOM 0 H LYS A 18 5.254 1.664 -8.994 1.00 0.00 H new ATOM 0 HA LYS A 18 3.758 3.714 -10.287 1.00 0.00 H new ATOM 0 HB2 LYS A 18 5.370 3.609 -11.671 1.00 0.00 H new ATOM 0 HB3 LYS A 18 6.089 2.335 -10.707 1.00 0.00 H new ATOM 0 HG2 LYS A 18 4.001 1.646 -12.769 1.00 0.00 H new ATOM 0 HG3 LYS A 18 5.652 1.962 -13.267 1.00 0.00 H new ATOM 0 HD2 LYS A 18 6.505 0.086 -12.155 1.00 0.00 H new ATOM 0 HD3 LYS A 18 5.262 0.114 -10.920 1.00 0.00 H new ATOM 0 HE2 LYS A 18 3.585 -0.544 -12.776 1.00 0.00 H new ATOM 0 HE3 LYS A 18 4.973 -0.833 -13.807 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 4.468 -2.875 -12.855 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 5.802 -2.323 -11.960 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 4.239 -2.220 -11.305 1.00 0.00 H new ATOM 287 N ALA A 19 2.515 0.699 -10.623 1.00 0.00 N ATOM 288 CA ALA A 19 1.231 0.086 -10.953 1.00 0.00 C ATOM 289 C ALA A 19 0.079 0.830 -10.288 1.00 0.00 C ATOM 290 O ALA A 19 -0.848 1.260 -10.963 1.00 0.00 O ATOM 291 CB ALA A 19 1.160 -1.355 -10.497 1.00 0.00 C ATOM 0 H ALA A 19 3.220 0.057 -10.261 1.00 0.00 H new ATOM 0 HA ALA A 19 1.145 0.136 -12.038 1.00 0.00 H new ATOM 0 HB1 ALA A 19 0.189 -1.773 -10.762 1.00 0.00 H new ATOM 0 HB2 ALA A 19 1.948 -1.930 -10.984 1.00 0.00 H new ATOM 0 HB3 ALA A 19 1.292 -1.402 -9.416 1.00 0.00 H new ATOM 297 N HIS A 20 0.130 0.986 -8.962 1.00 0.00 N ATOM 298 CA HIS A 20 -0.901 1.725 -8.250 1.00 0.00 C ATOM 299 C HIS A 20 -1.029 3.112 -8.879 1.00 0.00 C ATOM 300 O HIS A 20 -2.128 3.623 -9.071 1.00 0.00 O ATOM 301 CB HIS A 20 -0.581 1.801 -6.750 1.00 0.00 C ATOM 302 CG HIS A 20 -0.854 0.519 -6.003 1.00 0.00 C ATOM 303 ND1 HIS A 20 -0.137 -0.640 -6.139 1.00 0.00 N ATOM 304 CD2 HIS A 20 -1.844 0.286 -5.078 1.00 0.00 C ATOM 305 CE1 HIS A 20 -0.689 -1.549 -5.319 1.00 0.00 C ATOM 306 NE2 HIS A 20 -1.739 -1.042 -4.646 1.00 0.00 N ATOM 0 H HIS A 20 0.871 0.611 -8.369 1.00 0.00 H new ATOM 0 HA HIS A 20 -1.858 1.210 -8.337 1.00 0.00 H new ATOM 0 HB2 HIS A 20 0.469 2.067 -6.625 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -1.168 2.603 -6.303 1.00 0.00 H new ATOM 0 HD1 HIS A 20 0.667 -0.786 -6.750 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -2.577 1.004 -4.742 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -0.334 -2.563 -5.212 1.00 0.00 H new ATOM 314 N ALA A 21 0.100 3.711 -9.251 1.00 0.00 N ATOM 315 CA ALA A 21 0.075 5.030 -9.871 1.00 0.00 C ATOM 316 C ALA A 21 -0.743 5.023 -11.171 1.00 0.00 C ATOM 317 O ALA A 21 -1.695 5.771 -11.312 1.00 0.00 O ATOM 318 CB ALA A 21 1.493 5.564 -10.080 1.00 0.00 C ATOM 0 H ALA A 21 1.031 3.310 -9.135 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.428 5.715 -9.189 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.446 6.549 -10.544 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.999 5.640 -9.117 1.00 0.00 H new ATOM 0 HB3 ALA A 21 2.046 4.884 -10.728 1.00 0.00 H new ATOM 324 N GLU A 22 -0.401 4.168 -12.126 1.00 0.00 N ATOM 325 CA GLU A 22 -1.006 4.154 -13.455 1.00 0.00 C ATOM 326 C GLU A 22 -2.449 3.645 -13.395 1.00 0.00 C ATOM 327 O GLU A 22 -3.338 4.221 -14.017 1.00 0.00 O ATOM 328 CB GLU A 22 -0.116 3.395 -14.457 1.00 0.00 C ATOM 329 CG GLU A 22 0.078 1.908 -14.136 1.00 0.00 C ATOM 330 CD GLU A 22 1.194 1.280 -14.961 1.00 0.00 C ATOM 331 OE1 GLU A 22 1.071 1.328 -16.204 1.00 0.00 O ATOM 332 OE2 GLU A 22 2.146 0.756 -14.340 1.00 0.00 O ATOM 0 H GLU A 22 0.315 3.453 -11.999 1.00 0.00 H new ATOM 0 HA GLU A 22 -1.068 5.176 -13.829 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.552 3.485 -15.452 1.00 0.00 H new ATOM 0 HB3 GLU A 22 0.861 3.876 -14.493 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.304 1.794 -13.076 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -0.854 1.374 -14.322 1.00 0.00 H new ATOM 339 N LYS A 23 -2.689 2.575 -12.633 1.00 0.00 N ATOM 340 CA LYS A 23 -4.009 2.035 -12.377 1.00 0.00 C ATOM 341 C LYS A 23 -4.928 3.090 -11.758 1.00 0.00 C ATOM 342 O LYS A 23 -6.068 3.237 -12.193 1.00 0.00 O ATOM 343 CB LYS A 23 -3.871 0.836 -11.429 1.00 0.00 C ATOM 344 CG LYS A 23 -3.045 -0.320 -12.016 1.00 0.00 C ATOM 345 CD LYS A 23 -3.872 -1.143 -12.994 1.00 0.00 C ATOM 346 CE LYS A 23 -3.089 -2.388 -13.440 1.00 0.00 C ATOM 347 NZ LYS A 23 -3.994 -3.484 -13.836 1.00 0.00 N ATOM 0 H LYS A 23 -1.945 2.053 -12.169 1.00 0.00 H new ATOM 0 HA LYS A 23 -4.456 1.721 -13.321 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -3.406 1.169 -10.501 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -4.865 0.469 -11.174 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -2.166 0.078 -12.523 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -2.686 -0.960 -11.210 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -4.809 -1.443 -12.525 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -4.130 -0.537 -13.862 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -2.440 -2.130 -14.277 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -2.444 -2.723 -12.628 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -3.433 -4.308 -14.131 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -4.596 -3.746 -13.029 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -4.592 -3.171 -14.627 1.00 0.00 H new ATOM 361 N LEU A 24 -4.464 3.768 -10.703 1.00 0.00 N ATOM 362 CA LEU A 24 -5.318 4.594 -9.859 1.00 0.00 C ATOM 363 C LEU A 24 -5.208 6.067 -10.258 1.00 0.00 C ATOM 364 O LEU A 24 -6.225 6.706 -10.517 1.00 0.00 O ATOM 365 CB LEU A 24 -4.968 4.386 -8.379 1.00 0.00 C ATOM 366 CG LEU A 24 -4.819 2.908 -7.971 1.00 0.00 C ATOM 367 CD1 LEU A 24 -4.123 2.813 -6.616 1.00 0.00 C ATOM 368 CD2 LEU A 24 -6.163 2.185 -7.922 1.00 0.00 C ATOM 0 H LEU A 24 -3.486 3.756 -10.415 1.00 0.00 H new ATOM 0 HA LEU A 24 -6.354 4.289 -10.004 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -4.037 4.908 -8.160 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -5.743 4.845 -7.765 1.00 0.00 H new ATOM 0 HG LEU A 24 -4.214 2.416 -8.732 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -4.020 1.766 -6.332 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -3.135 3.270 -6.681 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -4.716 3.336 -5.865 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -6.007 1.147 -7.630 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -6.812 2.673 -7.195 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -6.630 2.219 -8.906 1.00 0.00 H new ATOM 380 N GLY A 25 -3.985 6.606 -10.311 1.00 0.00 N ATOM 381 CA GLY A 25 -3.719 7.976 -10.708 1.00 0.00 C ATOM 382 C GLY A 25 -2.436 8.434 -10.031 1.00 0.00 C ATOM 383 O GLY A 25 -1.367 8.421 -10.639 1.00 0.00 O ATOM 0 H GLY A 25 -3.142 6.084 -10.073 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.621 8.044 -11.791 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -4.550 8.621 -10.422 1.00 0.00 H new ATOM 387 N CYS A 26 -2.547 8.826 -8.761 1.00 0.00 N ATOM 388 CA CYS A 26 -1.429 9.258 -7.913 1.00 0.00 C ATOM 389 C CYS A 26 -1.995 9.665 -6.556 1.00 0.00 C ATOM 390 O CYS A 26 -1.580 9.170 -5.505 1.00 0.00 O ATOM 391 CB CYS A 26 -0.661 10.424 -8.518 1.00 0.00 C ATOM 392 SG CYS A 26 1.017 10.517 -7.838 1.00 0.00 S ATOM 0 H CYS A 26 -3.444 8.853 -8.277 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.726 8.431 -7.817 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.613 10.310 -9.601 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -1.190 11.356 -8.319 1.00 0.00 H new ATOM 0 HG CYS A 26 1.648 11.519 -8.374 1.00 0.00 H new ATOM 397 N ASP A 27 -3.013 10.519 -6.659 1.00 0.00 N ATOM 398 CA ASP A 27 -3.988 10.944 -5.669 1.00 0.00 C ATOM 399 C ASP A 27 -4.271 9.851 -4.649 1.00 0.00 C ATOM 400 O ASP A 27 -4.289 10.109 -3.448 1.00 0.00 O ATOM 401 CB ASP A 27 -5.279 11.315 -6.417 1.00 0.00 C ATOM 402 CG ASP A 27 -5.856 10.180 -7.276 1.00 0.00 C ATOM 403 OD1 ASP A 27 -5.052 9.326 -7.735 1.00 0.00 O ATOM 404 OD2 ASP A 27 -7.091 10.182 -7.450 1.00 0.00 O ATOM 0 H ASP A 27 -3.190 10.983 -7.550 1.00 0.00 H new ATOM 0 HA ASP A 27 -3.595 11.798 -5.117 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -6.031 11.624 -5.691 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -5.081 12.175 -7.057 1.00 0.00 H new ATOM 409 N ALA A 28 -4.464 8.635 -5.161 1.00 0.00 N ATOM 410 CA ALA A 28 -4.577 7.390 -4.428 1.00 0.00 C ATOM 411 C ALA A 28 -3.774 7.388 -3.126 1.00 0.00 C ATOM 412 O ALA A 28 -4.283 6.959 -2.092 1.00 0.00 O ATOM 413 CB ALA A 28 -4.112 6.259 -5.342 1.00 0.00 C ATOM 0 H ALA A 28 -4.550 8.493 -6.167 1.00 0.00 H new ATOM 0 HA ALA A 28 -5.619 7.256 -4.137 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -4.187 5.309 -4.813 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -4.740 6.229 -6.232 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -3.076 6.430 -5.634 1.00 0.00 H new ATOM 419 N CYS A 29 -2.519 7.843 -3.198 1.00 0.00 N ATOM 420 CA CYS A 29 -1.605 7.900 -2.063 1.00 0.00 C ATOM 421 C CYS A 29 -0.959 9.283 -1.892 1.00 0.00 C ATOM 422 O CYS A 29 -0.637 9.656 -0.767 1.00 0.00 O ATOM 423 CB CYS A 29 -0.553 6.836 -2.217 1.00 0.00 C ATOM 424 SG CYS A 29 -1.311 5.210 -2.559 1.00 0.00 S ATOM 0 H CYS A 29 -2.107 8.187 -4.065 1.00 0.00 H new ATOM 0 HA CYS A 29 -2.185 7.719 -1.158 1.00 0.00 H new ATOM 0 HB2 CYS A 29 0.124 7.104 -3.029 1.00 0.00 H new ATOM 0 HB3 CYS A 29 0.046 6.778 -1.308 1.00 0.00 H new ATOM 0 HG CYS A 29 -0.377 4.315 -2.689 1.00 0.00 H new ATOM 429 N HIS A 30 -0.733 10.036 -2.978 1.00 0.00 N ATOM 430 CA HIS A 30 -0.096 11.345 -2.940 1.00 0.00 C ATOM 431 C HIS A 30 -0.913 12.336 -3.757 1.00 0.00 C ATOM 432 O HIS A 30 -1.034 12.186 -4.969 1.00 0.00 O ATOM 433 CB HIS A 30 1.297 11.294 -3.562 1.00 0.00 C ATOM 434 CG HIS A 30 2.197 10.221 -3.036 1.00 0.00 C ATOM 435 ND1 HIS A 30 3.198 10.384 -2.110 1.00 0.00 N ATOM 436 CD2 HIS A 30 2.495 9.112 -3.761 1.00 0.00 C ATOM 437 CE1 HIS A 30 4.095 9.390 -2.311 1.00 0.00 C ATOM 438 NE2 HIS A 30 3.704 8.600 -3.321 1.00 0.00 N ATOM 0 H HIS A 30 -0.995 9.741 -3.919 1.00 0.00 H new ATOM 0 HA HIS A 30 -0.030 11.648 -1.895 1.00 0.00 H new ATOM 0 HB2 HIS A 30 1.191 11.160 -4.638 1.00 0.00 H new ATOM 0 HB3 HIS A 30 1.781 12.258 -3.407 1.00 0.00 H new ATOM 0 HD2 HIS A 30 1.888 8.697 -4.552 1.00 0.00 H new ATOM 0 HE1 HIS A 30 5.000 9.253 -1.737 1.00 0.00 H new ATOM 0 HE2 HIS A 30 4.197 7.787 -3.690 1.00 0.00 H new ATOM 446 N GLU A 31 -1.394 13.389 -3.107 1.00 0.00 N ATOM 447 CA GLU A 31 -2.190 14.426 -3.769 1.00 0.00 C ATOM 448 C GLU A 31 -1.284 15.511 -4.345 1.00 0.00 C ATOM 449 O GLU A 31 -1.543 16.058 -5.415 1.00 0.00 O ATOM 450 CB GLU A 31 -3.252 15.027 -2.833 1.00 0.00 C ATOM 451 CG GLU A 31 -3.371 14.307 -1.486 1.00 0.00 C ATOM 452 CD GLU A 31 -4.489 14.878 -0.619 1.00 0.00 C ATOM 453 OE1 GLU A 31 -5.352 15.589 -1.179 1.00 0.00 O ATOM 454 OE2 GLU A 31 -4.444 14.609 0.600 1.00 0.00 O ATOM 0 H GLU A 31 -1.247 13.552 -2.111 1.00 0.00 H new ATOM 0 HA GLU A 31 -2.727 13.952 -4.591 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -3.013 16.075 -2.654 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -4.220 15.002 -3.334 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -3.554 13.246 -1.659 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -2.424 14.384 -0.951 1.00 0.00 H new ATOM 461 N GLY A 32 -0.214 15.830 -3.619 1.00 0.00 N ATOM 462 CA GLY A 32 0.773 16.812 -3.984 1.00 0.00 C ATOM 463 C GLY A 32 2.005 16.522 -3.140 1.00 0.00 C ATOM 464 O GLY A 32 1.899 15.893 -2.090 1.00 0.00 O ATOM 0 H GLY A 32 -0.014 15.385 -2.723 1.00 0.00 H new ATOM 0 HA2 GLY A 32 1.008 16.750 -5.047 1.00 0.00 H new ATOM 0 HA3 GLY A 32 0.404 17.821 -3.798 1.00 0.00 H new ATOM 468 N THR A 33 3.159 16.966 -3.629 1.00 0.00 N ATOM 469 CA THR A 33 4.469 16.854 -2.990 1.00 0.00 C ATOM 470 C THR A 33 4.691 15.447 -2.411 1.00 0.00 C ATOM 471 O THR A 33 4.679 15.285 -1.192 1.00 0.00 O ATOM 472 CB THR A 33 4.618 17.957 -1.927 1.00 0.00 C ATOM 473 OG1 THR A 33 4.191 19.191 -2.472 1.00 0.00 O ATOM 474 CG2 THR A 33 6.077 18.128 -1.486 1.00 0.00 C ATOM 0 H THR A 33 3.209 17.440 -4.531 1.00 0.00 H new ATOM 0 HA THR A 33 5.248 16.999 -3.739 1.00 0.00 H new ATOM 0 HB THR A 33 4.015 17.666 -1.067 1.00 0.00 H new ATOM 0 HG1 THR A 33 4.283 19.896 -1.797 1.00 0.00 H new ATOM 0 HG21 THR A 33 6.140 18.916 -0.735 1.00 0.00 H new ATOM 0 HG22 THR A 33 6.441 17.192 -1.062 1.00 0.00 H new ATOM 0 HG23 THR A 33 6.688 18.398 -2.347 1.00 0.00 H new ATOM 482 N PRO A 34 4.878 14.418 -3.257 1.00 0.00 N ATOM 483 CA PRO A 34 4.828 13.033 -2.826 1.00 0.00 C ATOM 484 C PRO A 34 5.776 12.720 -1.676 1.00 0.00 C ATOM 485 O PRO A 34 5.334 12.149 -0.682 1.00 0.00 O ATOM 486 CB PRO A 34 5.121 12.160 -4.039 1.00 0.00 C ATOM 487 CG PRO A 34 5.650 13.138 -5.083 1.00 0.00 C ATOM 488 CD PRO A 34 5.023 14.480 -4.700 1.00 0.00 C ATOM 0 HA PRO A 34 3.834 12.828 -2.430 1.00 0.00 H new ATOM 0 HB2 PRO A 34 5.856 11.389 -3.807 1.00 0.00 H new ATOM 0 HB3 PRO A 34 4.224 11.650 -4.389 1.00 0.00 H new ATOM 0 HG2 PRO A 34 6.739 13.188 -5.065 1.00 0.00 H new ATOM 0 HG3 PRO A 34 5.362 12.838 -6.091 1.00 0.00 H new ATOM 0 HD2 PRO A 34 5.658 15.314 -4.999 1.00 0.00 H new ATOM 0 HD3 PRO A 34 4.059 14.621 -5.190 1.00 0.00 H new ATOM 496 N ALA A 35 7.060 13.064 -1.849 1.00 0.00 N ATOM 497 CA ALA A 35 8.128 13.056 -0.850 1.00 0.00 C ATOM 498 C ALA A 35 8.587 11.659 -0.412 1.00 0.00 C ATOM 499 O ALA A 35 9.780 11.372 -0.460 1.00 0.00 O ATOM 500 CB ALA A 35 7.749 13.927 0.353 1.00 0.00 C ATOM 0 H ALA A 35 7.400 13.377 -2.758 1.00 0.00 H new ATOM 0 HA ALA A 35 8.997 13.488 -1.346 1.00 0.00 H new ATOM 0 HB1 ALA A 35 8.557 13.908 1.085 1.00 0.00 H new ATOM 0 HB2 ALA A 35 7.583 14.952 0.022 1.00 0.00 H new ATOM 0 HB3 ALA A 35 6.837 13.541 0.809 1.00 0.00 H new ATOM 506 N LYS A 36 7.637 10.838 0.038 1.00 0.00 N ATOM 507 CA LYS A 36 7.689 9.557 0.722 1.00 0.00 C ATOM 508 C LYS A 36 6.679 9.599 1.872 1.00 0.00 C ATOM 509 O LYS A 36 6.432 10.662 2.435 1.00 0.00 O ATOM 510 CB LYS A 36 9.084 9.099 1.180 1.00 0.00 C ATOM 511 CG LYS A 36 9.683 9.916 2.337 1.00 0.00 C ATOM 512 CD LYS A 36 10.555 9.006 3.215 1.00 0.00 C ATOM 513 CE LYS A 36 9.687 8.032 4.041 1.00 0.00 C ATOM 514 NZ LYS A 36 10.198 6.644 3.996 1.00 0.00 N ATOM 0 H LYS A 36 6.662 11.108 -0.095 1.00 0.00 H new ATOM 0 HA LYS A 36 7.423 8.789 -0.004 1.00 0.00 H new ATOM 0 HB2 LYS A 36 9.026 8.054 1.484 1.00 0.00 H new ATOM 0 HB3 LYS A 36 9.764 9.147 0.330 1.00 0.00 H new ATOM 0 HG2 LYS A 36 10.280 10.739 1.943 1.00 0.00 H new ATOM 0 HG3 LYS A 36 8.885 10.358 2.934 1.00 0.00 H new ATOM 0 HD2 LYS A 36 11.244 8.441 2.587 1.00 0.00 H new ATOM 0 HD3 LYS A 36 11.162 9.615 3.885 1.00 0.00 H new ATOM 0 HE2 LYS A 36 9.652 8.370 5.077 1.00 0.00 H new ATOM 0 HE3 LYS A 36 8.664 8.052 3.664 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 9.582 6.029 4.565 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 10.207 6.309 3.011 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 11.164 6.617 4.380 1.00 0.00 H new ATOM 528 N ILE A 37 6.084 8.449 2.199 1.00 0.00 N ATOM 529 CA ILE A 37 4.936 8.366 3.101 1.00 0.00 C ATOM 530 C ILE A 37 5.303 7.644 4.393 1.00 0.00 C ATOM 531 O ILE A 37 4.856 8.022 5.470 1.00 0.00 O ATOM 532 CB ILE A 37 3.758 7.663 2.400 1.00 0.00 C ATOM 533 CG1 ILE A 37 3.677 8.038 0.913 1.00 0.00 C ATOM 534 CG2 ILE A 37 2.450 7.999 3.132 1.00 0.00 C ATOM 535 CD1 ILE A 37 2.435 7.476 0.212 1.00 0.00 C ATOM 0 H ILE A 37 6.389 7.544 1.842 1.00 0.00 H new ATOM 0 HA ILE A 37 4.633 9.380 3.362 1.00 0.00 H new ATOM 0 HB ILE A 37 3.922 6.586 2.443 1.00 0.00 H new ATOM 0 HG12 ILE A 37 3.678 9.124 0.819 1.00 0.00 H new ATOM 0 HG13 ILE A 37 4.569 7.673 0.404 1.00 0.00 H new ATOM 0 HG21 ILE A 37 1.617 7.501 2.635 1.00 0.00 H new ATOM 0 HG22 ILE A 37 2.513 7.657 4.165 1.00 0.00 H new ATOM 0 HG23 ILE A 37 2.290 9.077 3.115 1.00 0.00 H new ATOM 0 HD11 ILE A 37 2.440 7.778 -0.835 1.00 0.00 H new ATOM 0 HD12 ILE A 37 2.442 6.388 0.276 1.00 0.00 H new ATOM 0 HD13 ILE A 37 1.538 7.862 0.696 1.00 0.00 H new ATOM 547 N ALA A 38 6.108 6.590 4.256 1.00 0.00 N ATOM 548 CA ALA A 38 6.419 5.626 5.304 1.00 0.00 C ATOM 549 C ALA A 38 5.152 4.889 5.733 1.00 0.00 C ATOM 550 O ALA A 38 4.648 5.073 6.840 1.00 0.00 O ATOM 551 CB ALA A 38 7.158 6.290 6.468 1.00 0.00 C ATOM 0 H ALA A 38 6.578 6.379 3.376 1.00 0.00 H new ATOM 0 HA ALA A 38 7.104 4.876 4.909 1.00 0.00 H new ATOM 0 HB1 ALA A 38 7.376 5.545 7.233 1.00 0.00 H new ATOM 0 HB2 ALA A 38 8.091 6.723 6.107 1.00 0.00 H new ATOM 0 HB3 ALA A 38 6.534 7.076 6.894 1.00 0.00 H new ATOM 557 N ILE A 39 4.634 4.035 4.845 1.00 0.00 N ATOM 558 CA ILE A 39 3.500 3.192 5.185 1.00 0.00 C ATOM 559 C ILE A 39 4.010 1.992 5.966 1.00 0.00 C ATOM 560 O ILE A 39 4.189 0.888 5.456 1.00 0.00 O ATOM 561 CB ILE A 39 2.642 2.864 3.966 1.00 0.00 C ATOM 562 CG1 ILE A 39 2.025 4.156 3.419 1.00 0.00 C ATOM 563 CG2 ILE A 39 1.523 1.883 4.339 1.00 0.00 C ATOM 564 CD1 ILE A 39 1.152 4.946 4.402 1.00 0.00 C ATOM 0 H ILE A 39 4.983 3.915 3.894 1.00 0.00 H new ATOM 0 HA ILE A 39 2.806 3.724 5.835 1.00 0.00 H new ATOM 0 HB ILE A 39 3.273 2.401 3.208 1.00 0.00 H new ATOM 0 HG12 ILE A 39 2.831 4.805 3.076 1.00 0.00 H new ATOM 0 HG13 ILE A 39 1.422 3.907 2.546 1.00 0.00 H new ATOM 0 HG21 ILE A 39 0.923 1.662 3.456 1.00 0.00 H new ATOM 0 HG22 ILE A 39 1.960 0.960 4.720 1.00 0.00 H new ATOM 0 HG23 ILE A 39 0.889 2.328 5.106 1.00 0.00 H new ATOM 0 HD11 ILE A 39 0.768 5.840 3.910 1.00 0.00 H new ATOM 0 HD12 ILE A 39 0.318 4.325 4.728 1.00 0.00 H new ATOM 0 HD13 ILE A 39 1.749 5.236 5.267 1.00 0.00 H new ATOM 576 N ASP A 40 4.207 2.271 7.246 1.00 0.00 N ATOM 577 CA ASP A 40 4.535 1.294 8.265 1.00 0.00 C ATOM 578 C ASP A 40 3.231 0.687 8.726 1.00 0.00 C ATOM 579 O ASP A 40 2.151 1.235 8.508 1.00 0.00 O ATOM 580 CB ASP A 40 5.192 1.940 9.499 1.00 0.00 C ATOM 581 CG ASP A 40 6.675 1.644 9.658 1.00 0.00 C ATOM 582 OD1 ASP A 40 7.451 2.120 8.805 1.00 0.00 O ATOM 583 OD2 ASP A 40 7.002 0.970 10.664 1.00 0.00 O ATOM 0 H ASP A 40 4.140 3.220 7.614 1.00 0.00 H new ATOM 0 HA ASP A 40 5.230 0.569 7.842 1.00 0.00 H new ATOM 0 HB2 ASP A 40 5.055 3.020 9.443 1.00 0.00 H new ATOM 0 HB3 ASP A 40 4.669 1.598 10.392 1.00 0.00 H new ATOM 588 N LYS A 41 3.396 -0.380 9.490 1.00 0.00 N ATOM 589 CA LYS A 41 2.427 -1.087 10.299 1.00 0.00 C ATOM 590 C LYS A 41 1.366 -0.108 10.827 1.00 0.00 C ATOM 591 O LYS A 41 0.168 -0.282 10.613 1.00 0.00 O ATOM 592 CB LYS A 41 3.201 -1.879 11.368 1.00 0.00 C ATOM 593 CG LYS A 41 4.136 -1.005 12.224 1.00 0.00 C ATOM 594 CD LYS A 41 5.173 -1.799 13.026 1.00 0.00 C ATOM 595 CE LYS A 41 6.371 -2.385 12.250 1.00 0.00 C ATOM 596 NZ LYS A 41 7.049 -1.450 11.330 1.00 0.00 N ATOM 0 H LYS A 41 4.315 -0.817 9.564 1.00 0.00 H new ATOM 0 HA LYS A 41 1.852 -1.816 9.728 1.00 0.00 H new ATOM 0 HB2 LYS A 41 2.489 -2.383 12.021 1.00 0.00 H new ATOM 0 HB3 LYS A 41 3.789 -2.655 10.879 1.00 0.00 H new ATOM 0 HG2 LYS A 41 4.656 -0.302 11.573 1.00 0.00 H new ATOM 0 HG3 LYS A 41 3.533 -0.414 12.914 1.00 0.00 H new ATOM 0 HD2 LYS A 41 5.564 -1.149 13.809 1.00 0.00 H new ATOM 0 HD3 LYS A 41 4.658 -2.621 13.522 1.00 0.00 H new ATOM 0 HE2 LYS A 41 7.102 -2.754 12.969 1.00 0.00 H new ATOM 0 HE3 LYS A 41 6.025 -3.245 11.677 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 6.789 -1.678 10.349 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 6.757 -0.476 11.548 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 8.079 -1.536 11.444 1.00 0.00 H new ATOM 610 N LYS A 42 1.837 0.976 11.445 1.00 0.00 N ATOM 611 CA LYS A 42 1.039 2.043 12.029 1.00 0.00 C ATOM 612 C LYS A 42 -0.061 2.609 11.146 1.00 0.00 C ATOM 613 O LYS A 42 -1.080 3.025 11.702 1.00 0.00 O ATOM 614 CB LYS A 42 1.966 3.199 12.424 1.00 0.00 C ATOM 615 CG LYS A 42 2.576 2.954 13.799 1.00 0.00 C ATOM 616 CD LYS A 42 1.854 3.713 14.928 1.00 0.00 C ATOM 617 CE LYS A 42 0.374 3.350 15.161 1.00 0.00 C ATOM 618 NZ LYS A 42 -0.569 3.986 14.208 1.00 0.00 N ATOM 0 H LYS A 42 2.838 1.137 11.555 1.00 0.00 H new ATOM 0 HA LYS A 42 0.536 1.582 12.879 1.00 0.00 H new ATOM 0 HB2 LYS A 42 2.758 3.306 11.683 1.00 0.00 H new ATOM 0 HB3 LYS A 42 1.407 4.135 12.430 1.00 0.00 H new ATOM 0 HG2 LYS A 42 2.552 1.886 14.015 1.00 0.00 H new ATOM 0 HG3 LYS A 42 3.624 3.252 13.782 1.00 0.00 H new ATOM 0 HD2 LYS A 42 2.398 3.542 15.857 1.00 0.00 H new ATOM 0 HD3 LYS A 42 1.915 4.780 14.715 1.00 0.00 H new ATOM 0 HE2 LYS A 42 0.263 2.268 15.096 1.00 0.00 H new ATOM 0 HE3 LYS A 42 0.097 3.638 16.175 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -1.432 4.273 14.713 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -0.122 4.823 13.784 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -0.815 3.308 13.459 1.00 0.00 H new ATOM 632 N SER A 43 0.195 2.732 9.849 1.00 0.00 N ATOM 633 CA SER A 43 -0.714 3.307 8.870 1.00 0.00 C ATOM 634 C SER A 43 -1.293 2.193 8.000 1.00 0.00 C ATOM 635 O SER A 43 -2.506 2.081 7.820 1.00 0.00 O ATOM 636 CB SER A 43 0.054 4.333 8.039 1.00 0.00 C ATOM 637 OG SER A 43 0.553 5.345 8.891 1.00 0.00 O ATOM 0 H SER A 43 1.075 2.422 9.437 1.00 0.00 H new ATOM 0 HA SER A 43 -1.547 3.811 9.360 1.00 0.00 H new ATOM 0 HB2 SER A 43 0.875 3.849 7.511 1.00 0.00 H new ATOM 0 HB3 SER A 43 -0.599 4.768 7.283 1.00 0.00 H new ATOM 0 HG SER A 43 1.048 6.004 8.361 1.00 0.00 H new ATOM 643 N ALA A 44 -0.399 1.350 7.485 1.00 0.00 N ATOM 644 CA ALA A 44 -0.661 0.178 6.671 1.00 0.00 C ATOM 645 C ALA A 44 -1.818 -0.644 7.225 1.00 0.00 C ATOM 646 O ALA A 44 -2.771 -0.946 6.503 1.00 0.00 O ATOM 647 CB ALA A 44 0.614 -0.664 6.636 1.00 0.00 C ATOM 0 H ALA A 44 0.600 1.484 7.641 1.00 0.00 H new ATOM 0 HA ALA A 44 -0.945 0.493 5.667 1.00 0.00 H new ATOM 0 HB1 ALA A 44 0.446 -1.554 6.029 1.00 0.00 H new ATOM 0 HB2 ALA A 44 1.425 -0.078 6.204 1.00 0.00 H new ATOM 0 HB3 ALA A 44 0.882 -0.961 7.650 1.00 0.00 H new ATOM 653 N HIS A 45 -1.728 -0.990 8.513 1.00 0.00 N ATOM 654 CA HIS A 45 -2.704 -1.835 9.181 1.00 0.00 C ATOM 655 C HIS A 45 -3.780 -1.002 9.884 1.00 0.00 C ATOM 656 O HIS A 45 -4.489 -1.523 10.743 1.00 0.00 O ATOM 657 CB HIS A 45 -1.965 -2.777 10.143 1.00 0.00 C ATOM 658 CG HIS A 45 -1.560 -4.072 9.499 1.00 0.00 C ATOM 659 ND1 HIS A 45 -2.241 -5.245 9.686 1.00 0.00 N ATOM 660 CD2 HIS A 45 -0.459 -4.338 8.719 1.00 0.00 C ATOM 661 CE1 HIS A 45 -1.565 -6.199 9.042 1.00 0.00 C ATOM 662 NE2 HIS A 45 -0.471 -5.709 8.431 1.00 0.00 N ATOM 0 H HIS A 45 -0.967 -0.685 9.120 1.00 0.00 H new ATOM 0 HA HIS A 45 -3.234 -2.438 8.444 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -1.077 -2.274 10.525 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -2.605 -2.988 11.000 1.00 0.00 H new ATOM 0 HD2 HIS A 45 0.279 -3.622 8.389 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -1.860 -7.238 9.015 1.00 0.00 H new ATOM 0 HE2 HIS A 45 0.208 -6.228 7.874 1.00 0.00 H new ATOM 670 N LYS A 46 -3.922 0.277 9.523 1.00 0.00 N ATOM 671 CA LYS A 46 -4.848 1.190 10.174 1.00 0.00 C ATOM 672 C LYS A 46 -5.718 1.874 9.119 1.00 0.00 C ATOM 673 O LYS A 46 -6.914 1.599 9.058 1.00 0.00 O ATOM 674 CB LYS A 46 -4.031 2.140 11.063 1.00 0.00 C ATOM 675 CG LYS A 46 -4.848 3.056 11.986 1.00 0.00 C ATOM 676 CD LYS A 46 -5.467 4.220 11.212 1.00 0.00 C ATOM 677 CE LYS A 46 -5.857 5.430 12.070 1.00 0.00 C ATOM 678 NZ LYS A 46 -6.285 6.560 11.216 1.00 0.00 N ATOM 0 H LYS A 46 -3.391 0.705 8.765 1.00 0.00 H new ATOM 0 HA LYS A 46 -5.551 0.676 10.830 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -3.357 1.543 11.678 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -3.409 2.763 10.421 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -5.636 2.479 12.469 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -4.206 3.444 12.777 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -4.761 4.547 10.449 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -6.355 3.860 10.692 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -6.664 5.155 12.750 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -5.010 5.733 12.686 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -6.414 7.409 11.803 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -5.559 6.745 10.495 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -7.183 6.322 10.749 1.00 0.00 H new ATOM 692 N ASP A 47 -5.144 2.780 8.320 1.00 0.00 N ATOM 693 CA ASP A 47 -5.882 3.635 7.389 1.00 0.00 C ATOM 694 C ASP A 47 -5.354 3.633 5.960 1.00 0.00 C ATOM 695 O ASP A 47 -6.096 4.017 5.060 1.00 0.00 O ATOM 696 CB ASP A 47 -5.999 5.074 7.913 1.00 0.00 C ATOM 697 CG ASP A 47 -4.671 5.707 8.303 1.00 0.00 C ATOM 698 OD1 ASP A 47 -3.613 5.155 7.931 1.00 0.00 O ATOM 699 OD2 ASP A 47 -4.754 6.671 9.099 1.00 0.00 O ATOM 0 H ASP A 47 -4.137 2.941 8.303 1.00 0.00 H new ATOM 0 HA ASP A 47 -6.874 3.185 7.339 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -6.471 5.690 7.148 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -6.660 5.080 8.780 1.00 0.00 H new ATOM 704 N ALA A 48 -4.122 3.195 5.715 1.00 0.00 N ATOM 705 CA ALA A 48 -3.600 3.185 4.359 1.00 0.00 C ATOM 706 C ALA A 48 -4.091 1.943 3.608 1.00 0.00 C ATOM 707 O ALA A 48 -5.225 1.896 3.128 1.00 0.00 O ATOM 708 CB ALA A 48 -2.079 3.350 4.390 1.00 0.00 C ATOM 0 H ALA A 48 -3.479 2.849 6.427 1.00 0.00 H new ATOM 0 HA ALA A 48 -3.984 4.034 3.794 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -1.691 3.342 3.371 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -1.825 4.297 4.867 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -1.635 2.529 4.953 1.00 0.00 H new ATOM 714 N CYS A 49 -3.231 0.930 3.497 1.00 0.00 N ATOM 715 CA CYS A 49 -3.383 -0.154 2.530 1.00 0.00 C ATOM 716 C CYS A 49 -4.737 -0.848 2.715 1.00 0.00 C ATOM 717 O CYS A 49 -5.526 -0.993 1.778 1.00 0.00 O ATOM 718 CB CYS A 49 -2.247 -1.148 2.650 1.00 0.00 C ATOM 719 SG CYS A 49 -0.563 -0.451 2.754 1.00 0.00 S ATOM 0 H CYS A 49 -2.401 0.839 4.083 1.00 0.00 H new ATOM 0 HA CYS A 49 -3.349 0.273 1.528 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -2.419 -1.758 3.537 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -2.287 -1.817 1.791 1.00 0.00 H new ATOM 0 HG CYS A 49 0.301 -1.417 2.855 1.00 0.00 H new ATOM 724 N LYS A 50 -5.016 -1.276 3.951 1.00 0.00 N ATOM 725 CA LYS A 50 -6.206 -2.058 4.242 1.00 0.00 C ATOM 726 C LYS A 50 -7.506 -1.296 3.966 1.00 0.00 C ATOM 727 O LYS A 50 -8.509 -1.940 3.671 1.00 0.00 O ATOM 728 CB LYS A 50 -6.149 -2.631 5.667 1.00 0.00 C ATOM 729 CG LYS A 50 -4.959 -3.599 5.824 1.00 0.00 C ATOM 730 CD LYS A 50 -5.315 -4.960 6.446 1.00 0.00 C ATOM 731 CE LYS A 50 -6.162 -5.829 5.495 1.00 0.00 C ATOM 732 NZ LYS A 50 -6.432 -7.177 6.040 1.00 0.00 N ATOM 0 H LYS A 50 -4.427 -1.089 4.763 1.00 0.00 H new ATOM 0 HA LYS A 50 -6.215 -2.899 3.548 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -6.059 -1.818 6.387 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -7.079 -3.153 5.891 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -4.514 -3.768 4.843 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -4.198 -3.121 6.441 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -4.399 -5.492 6.702 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -5.862 -4.801 7.375 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -7.108 -5.326 5.296 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -5.645 -5.925 4.540 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -7.375 -7.492 5.735 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -5.714 -7.843 5.690 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -6.397 -7.145 7.079 1.00 0.00 H new ATOM 746 N THR A 51 -7.527 0.041 4.037 1.00 0.00 N ATOM 747 CA THR A 51 -8.763 0.776 3.774 1.00 0.00 C ATOM 748 C THR A 51 -9.193 0.556 2.327 1.00 0.00 C ATOM 749 O THR A 51 -10.260 -0.006 2.079 1.00 0.00 O ATOM 750 CB THR A 51 -8.609 2.257 4.143 1.00 0.00 C ATOM 751 OG1 THR A 51 -8.485 2.318 5.545 1.00 0.00 O ATOM 752 CG2 THR A 51 -9.823 3.102 3.745 1.00 0.00 C ATOM 0 H THR A 51 -6.721 0.621 4.269 1.00 0.00 H new ATOM 0 HA THR A 51 -9.562 0.393 4.409 1.00 0.00 H new ATOM 0 HB THR A 51 -7.744 2.655 3.612 1.00 0.00 H new ATOM 0 HG1 THR A 51 -8.543 3.251 5.838 1.00 0.00 H new ATOM 0 HG21 THR A 51 -9.654 4.140 4.032 1.00 0.00 H new ATOM 0 HG22 THR A 51 -9.969 3.043 2.666 1.00 0.00 H new ATOM 0 HG23 THR A 51 -10.711 2.725 4.253 1.00 0.00 H new ATOM 760 N CYS A 52 -8.339 0.950 1.380 1.00 0.00 N ATOM 761 CA CYS A 52 -8.565 0.674 -0.030 1.00 0.00 C ATOM 762 C CYS A 52 -8.843 -0.804 -0.243 1.00 0.00 C ATOM 763 O CYS A 52 -9.804 -1.184 -0.905 1.00 0.00 O ATOM 764 CB CYS A 52 -7.335 0.994 -0.821 1.00 0.00 C ATOM 765 SG CYS A 52 -7.353 2.680 -1.454 1.00 0.00 S ATOM 0 H CYS A 52 -7.480 1.465 1.572 1.00 0.00 H new ATOM 0 HA CYS A 52 -9.412 1.281 -0.351 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -6.455 0.853 -0.194 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -7.249 0.296 -1.654 1.00 0.00 H new ATOM 0 HG CYS A 52 -6.264 2.902 -2.128 1.00 0.00 H new ATOM 770 N HIS A 53 -7.937 -1.643 0.256 1.00 0.00 N ATOM 771 CA HIS A 53 -7.989 -3.050 -0.070 1.00 0.00 C ATOM 772 C HIS A 53 -9.273 -3.702 0.460 1.00 0.00 C ATOM 773 O HIS A 53 -9.735 -4.679 -0.126 1.00 0.00 O ATOM 774 CB HIS A 53 -6.717 -3.729 0.426 1.00 0.00 C ATOM 775 CG HIS A 53 -5.553 -3.643 -0.531 1.00 0.00 C ATOM 776 ND1 HIS A 53 -4.743 -4.709 -0.807 1.00 0.00 N ATOM 777 CD2 HIS A 53 -5.119 -2.586 -1.301 1.00 0.00 C ATOM 778 CE1 HIS A 53 -3.865 -4.315 -1.735 1.00 0.00 C ATOM 779 NE2 HIS A 53 -4.038 -3.028 -2.072 1.00 0.00 N ATOM 0 H HIS A 53 -7.174 -1.371 0.876 1.00 0.00 H new ATOM 0 HA HIS A 53 -8.029 -3.175 -1.152 1.00 0.00 H new ATOM 0 HB2 HIS A 53 -6.426 -3.279 1.375 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -6.933 -4.779 0.624 1.00 0.00 H new ATOM 0 HD2 HIS A 53 -5.539 -1.591 -1.308 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -3.108 -4.956 -2.162 1.00 0.00 H new ATOM 0 HE2 HIS A 53 -3.497 -2.487 -2.746 1.00 0.00 H new ATOM 787 N LYS A 54 -9.861 -3.178 1.544 1.00 0.00 N ATOM 788 CA LYS A 54 -11.199 -3.576 1.956 1.00 0.00 C ATOM 789 C LYS A 54 -12.235 -3.174 0.905 1.00 0.00 C ATOM 790 O LYS A 54 -13.031 -4.010 0.486 1.00 0.00 O ATOM 791 CB LYS A 54 -11.559 -2.999 3.326 1.00 0.00 C ATOM 792 CG LYS A 54 -10.861 -3.812 4.422 1.00 0.00 C ATOM 793 CD LYS A 54 -10.794 -3.058 5.753 1.00 0.00 C ATOM 794 CE LYS A 54 -12.050 -3.176 6.632 1.00 0.00 C ATOM 795 NZ LYS A 54 -13.263 -2.643 5.981 1.00 0.00 N ATOM 0 H LYS A 54 -9.426 -2.479 2.146 1.00 0.00 H new ATOM 0 HA LYS A 54 -11.207 -4.662 2.045 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -11.255 -1.954 3.384 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -12.639 -3.025 3.471 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -11.392 -4.753 4.567 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -9.851 -4.062 4.098 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -9.938 -3.425 6.318 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -10.611 -2.003 5.547 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -12.211 -4.224 6.886 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -11.883 -2.643 7.568 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -13.962 -2.386 6.707 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -13.016 -1.800 5.424 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -13.666 -3.367 5.353 1.00 0.00 H new ATOM 809 N SER A 55 -12.261 -1.908 0.476 1.00 0.00 N ATOM 810 CA SER A 55 -13.225 -1.437 -0.514 1.00 0.00 C ATOM 811 C SER A 55 -12.810 -1.836 -1.939 1.00 0.00 C ATOM 812 O SER A 55 -12.923 -1.041 -2.869 1.00 0.00 O ATOM 813 CB SER A 55 -13.405 0.079 -0.345 1.00 0.00 C ATOM 814 OG SER A 55 -12.154 0.704 -0.128 1.00 0.00 O ATOM 0 H SER A 55 -11.618 -1.188 0.805 1.00 0.00 H new ATOM 0 HA SER A 55 -14.190 -1.917 -0.349 1.00 0.00 H new ATOM 0 HB2 SER A 55 -13.878 0.497 -1.234 1.00 0.00 H new ATOM 0 HB3 SER A 55 -14.070 0.281 0.495 1.00 0.00 H new ATOM 0 HG SER A 55 -12.284 1.670 -0.024 1.00 0.00 H new ATOM 820 N ASN A 56 -12.374 -3.085 -2.126 1.00 0.00 N ATOM 821 CA ASN A 56 -11.938 -3.638 -3.399 1.00 0.00 C ATOM 822 C ASN A 56 -12.064 -5.153 -3.307 1.00 0.00 C ATOM 823 O ASN A 56 -12.185 -5.707 -2.213 1.00 0.00 O ATOM 824 CB ASN A 56 -10.473 -3.262 -3.688 1.00 0.00 C ATOM 825 CG ASN A 56 -10.340 -1.925 -4.406 1.00 0.00 C ATOM 826 OD1 ASN A 56 -10.501 -1.853 -5.619 1.00 0.00 O ATOM 827 ND2 ASN A 56 -10.018 -0.861 -3.680 1.00 0.00 N ATOM 0 H ASN A 56 -12.315 -3.759 -1.363 1.00 0.00 H new ATOM 0 HA ASN A 56 -12.552 -3.238 -4.206 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -9.920 -3.222 -2.749 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -10.015 -4.043 -4.295 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -9.898 0.046 -4.130 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -9.890 -0.951 -2.672 1.00 0.00 H new ATOM 834 N ASN A 57 -11.986 -5.837 -4.449 1.00 0.00 N ATOM 835 CA ASN A 57 -11.871 -7.293 -4.495 1.00 0.00 C ATOM 836 C ASN A 57 -10.446 -7.676 -4.090 1.00 0.00 C ATOM 837 O ASN A 57 -9.670 -8.149 -4.915 1.00 0.00 O ATOM 838 CB ASN A 57 -12.220 -7.808 -5.900 1.00 0.00 C ATOM 839 CG ASN A 57 -13.712 -7.696 -6.185 1.00 0.00 C ATOM 840 OD1 ASN A 57 -14.167 -6.724 -6.777 1.00 0.00 O ATOM 841 ND2 ASN A 57 -14.493 -8.687 -5.761 1.00 0.00 N ATOM 0 H ASN A 57 -12.001 -5.396 -5.368 1.00 0.00 H new ATOM 0 HA ASN A 57 -12.573 -7.754 -3.801 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -11.663 -7.239 -6.645 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -11.908 -8.848 -5.994 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -15.499 -8.650 -5.926 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -14.086 -9.483 -5.271 1.00 0.00 H new ATOM 848 N GLY A 58 -10.097 -7.420 -2.827 1.00 0.00 N ATOM 849 CA GLY A 58 -8.733 -7.479 -2.324 1.00 0.00 C ATOM 850 C GLY A 58 -8.586 -8.422 -1.128 1.00 0.00 C ATOM 851 O GLY A 58 -9.547 -9.073 -0.715 1.00 0.00 O ATOM 0 H GLY A 58 -10.776 -7.160 -2.112 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -8.069 -7.807 -3.124 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -8.413 -6.478 -2.034 1.00 0.00 H new ATOM 855 N PRO A 59 -7.370 -8.508 -0.565 1.00 0.00 N ATOM 856 CA PRO A 59 -7.040 -9.381 0.552 1.00 0.00 C ATOM 857 C PRO A 59 -7.817 -8.977 1.803 1.00 0.00 C ATOM 858 O PRO A 59 -7.723 -7.844 2.278 1.00 0.00 O ATOM 859 CB PRO A 59 -5.527 -9.240 0.745 1.00 0.00 C ATOM 860 CG PRO A 59 -5.245 -7.834 0.211 1.00 0.00 C ATOM 861 CD PRO A 59 -6.206 -7.746 -0.972 1.00 0.00 C ATOM 0 HA PRO A 59 -7.314 -10.418 0.359 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -5.242 -9.339 1.792 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -4.976 -10.001 0.192 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -5.446 -7.066 0.958 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -4.206 -7.715 -0.097 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -6.468 -6.711 -1.192 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -5.759 -8.160 -1.876 1.00 0.00 H new ATOM 869 N THR A 60 -8.572 -9.926 2.350 1.00 0.00 N ATOM 870 CA THR A 60 -9.474 -9.723 3.462 1.00 0.00 C ATOM 871 C THR A 60 -8.637 -9.747 4.734 1.00 0.00 C ATOM 872 O THR A 60 -8.464 -8.730 5.407 1.00 0.00 O ATOM 873 CB THR A 60 -10.494 -10.869 3.415 1.00 0.00 C ATOM 874 OG1 THR A 60 -9.785 -12.080 3.189 1.00 0.00 O ATOM 875 CG2 THR A 60 -11.485 -10.653 2.266 1.00 0.00 C ATOM 0 H THR A 60 -8.567 -10.889 2.014 1.00 0.00 H new ATOM 0 HA THR A 60 -10.009 -8.774 3.424 1.00 0.00 H new ATOM 0 HB THR A 60 -11.047 -10.907 4.354 1.00 0.00 H new ATOM 0 HG1 THR A 60 -10.417 -12.828 3.157 1.00 0.00 H new ATOM 0 HG21 THR A 60 -12.202 -11.473 2.245 1.00 0.00 H new ATOM 0 HG22 THR A 60 -12.014 -9.712 2.414 1.00 0.00 H new ATOM 0 HG23 THR A 60 -10.944 -10.620 1.320 1.00 0.00 H new ATOM 883 N LYS A 61 -8.080 -10.921 5.027 1.00 0.00 N ATOM 884 CA LYS A 61 -7.133 -11.130 6.106 1.00 0.00 C ATOM 885 C LYS A 61 -5.727 -10.769 5.613 1.00 0.00 C ATOM 886 O LYS A 61 -5.352 -9.591 5.662 1.00 0.00 O ATOM 887 CB LYS A 61 -7.258 -12.569 6.639 1.00 0.00 C ATOM 888 CG LYS A 61 -8.643 -12.814 7.254 1.00 0.00 C ATOM 889 CD LYS A 61 -8.736 -14.243 7.806 1.00 0.00 C ATOM 890 CE LYS A 61 -10.128 -14.501 8.404 1.00 0.00 C ATOM 891 NZ LYS A 61 -10.268 -15.877 8.926 1.00 0.00 N ATOM 0 H LYS A 61 -8.284 -11.772 4.503 1.00 0.00 H new ATOM 0 HA LYS A 61 -7.348 -10.477 6.952 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -7.087 -13.276 5.828 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -6.487 -12.751 7.388 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -8.826 -12.096 8.053 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -9.416 -12.657 6.501 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -8.538 -14.960 7.010 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -7.972 -14.395 8.569 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -10.313 -13.789 9.208 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -10.887 -14.325 7.642 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -11.223 -16.004 9.319 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -10.118 -16.558 8.154 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -9.562 -16.039 9.672 1.00 0.00 H new ATOM 905 N CYS A 62 -4.969 -11.771 5.148 1.00 0.00 N ATOM 906 CA CYS A 62 -3.538 -11.682 4.874 1.00 0.00 C ATOM 907 C CYS A 62 -3.187 -12.175 3.472 1.00 0.00 C ATOM 908 O CYS A 62 -4.050 -12.239 2.600 1.00 0.00 O ATOM 909 CB CYS A 62 -2.706 -12.382 5.932 1.00 0.00 C ATOM 910 SG CYS A 62 -3.338 -12.328 7.636 1.00 0.00 S ATOM 0 H CYS A 62 -5.353 -12.694 4.947 1.00 0.00 H new ATOM 0 HA CYS A 62 -3.285 -10.623 4.915 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -2.597 -13.427 5.643 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -1.708 -11.944 5.925 1.00 0.00 H new ATOM 0 HG CYS A 62 -2.524 -12.968 8.421 1.00 0.00 H new ATOM 915 N GLY A 63 -1.904 -12.463 3.231 1.00 0.00 N ATOM 916 CA GLY A 63 -1.415 -13.076 1.999 1.00 0.00 C ATOM 917 C GLY A 63 -1.209 -12.039 0.899 1.00 0.00 C ATOM 918 O GLY A 63 -0.217 -12.075 0.183 1.00 0.00 O ATOM 0 H GLY A 63 -1.162 -12.271 3.904 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -0.474 -13.590 2.196 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -2.125 -13.830 1.660 1.00 0.00 H new ATOM 922 N GLY A 64 -2.156 -11.105 0.790 1.00 0.00 N ATOM 923 CA GLY A 64 -2.156 -9.999 -0.151 1.00 0.00 C ATOM 924 C GLY A 64 -0.785 -9.374 -0.401 1.00 0.00 C ATOM 925 O GLY A 64 -0.337 -9.260 -1.538 1.00 0.00 O ATOM 0 H GLY A 64 -2.982 -11.106 1.389 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -2.560 -10.348 -1.101 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -2.831 -9.226 0.217 1.00 0.00 H new ATOM 929 N CYS A 65 -0.173 -8.888 0.678 1.00 0.00 N ATOM 930 CA CYS A 65 0.918 -7.925 0.614 1.00 0.00 C ATOM 931 C CYS A 65 2.231 -8.567 1.055 1.00 0.00 C ATOM 932 O CYS A 65 3.251 -8.406 0.386 1.00 0.00 O ATOM 933 CB CYS A 65 0.554 -6.747 1.477 1.00 0.00 C ATOM 934 SG CYS A 65 -1.136 -6.187 1.084 1.00 0.00 S ATOM 0 H CYS A 65 -0.425 -9.156 1.629 1.00 0.00 H new ATOM 0 HA CYS A 65 1.066 -7.587 -0.412 1.00 0.00 H new ATOM 0 HB2 CYS A 65 0.619 -7.022 2.530 1.00 0.00 H new ATOM 0 HB3 CYS A 65 1.262 -5.934 1.316 1.00 0.00 H new ATOM 0 HG CYS A 65 -1.442 -5.171 1.835 1.00 0.00 H new ATOM 939 N HIS A 66 2.192 -9.287 2.184 1.00 0.00 N ATOM 940 CA HIS A 66 3.315 -10.079 2.663 1.00 0.00 C ATOM 941 C HIS A 66 3.438 -11.306 1.764 1.00 0.00 C ATOM 942 O HIS A 66 2.486 -12.080 1.658 1.00 0.00 O ATOM 943 CB HIS A 66 3.109 -10.533 4.113 1.00 0.00 C ATOM 944 CG HIS A 66 2.985 -9.418 5.112 1.00 0.00 C ATOM 945 ND1 HIS A 66 4.019 -8.808 5.787 1.00 0.00 N ATOM 946 CD2 HIS A 66 1.820 -8.835 5.526 1.00 0.00 C ATOM 947 CE1 HIS A 66 3.469 -7.875 6.584 1.00 0.00 C ATOM 948 NE2 HIS A 66 2.135 -7.854 6.455 1.00 0.00 N ATOM 0 H HIS A 66 1.372 -9.332 2.789 1.00 0.00 H new ATOM 0 HA HIS A 66 4.219 -9.470 2.633 1.00 0.00 H new ATOM 0 HB2 HIS A 66 2.210 -11.147 4.162 1.00 0.00 H new ATOM 0 HB3 HIS A 66 3.946 -11.169 4.402 1.00 0.00 H new ATOM 0 HD1 HIS A 66 5.012 -9.023 5.699 1.00 0.00 H new ATOM 0 HD2 HIS A 66 0.827 -9.093 5.189 1.00 0.00 H new ATOM 0 HE1 HIS A 66 4.029 -7.227 7.242 1.00 0.00 H new ATOM 956 N ILE A 67 4.591 -11.498 1.128 1.00 0.00 N ATOM 957 CA ILE A 67 4.844 -12.705 0.369 1.00 0.00 C ATOM 958 C ILE A 67 5.189 -13.812 1.358 1.00 0.00 C ATOM 959 O ILE A 67 6.348 -13.999 1.728 1.00 0.00 O ATOM 960 CB ILE A 67 5.894 -12.476 -0.721 1.00 0.00 C ATOM 961 CG1 ILE A 67 5.384 -11.308 -1.586 1.00 0.00 C ATOM 962 CG2 ILE A 67 6.071 -13.775 -1.528 1.00 0.00 C ATOM 963 CD1 ILE A 67 6.004 -11.291 -2.976 1.00 0.00 C ATOM 0 H ILE A 67 5.361 -10.829 1.127 1.00 0.00 H new ATOM 0 HA ILE A 67 3.957 -13.014 -0.185 1.00 0.00 H new ATOM 0 HB ILE A 67 6.873 -12.221 -0.315 1.00 0.00 H new ATOM 0 HG12 ILE A 67 4.300 -11.375 -1.677 1.00 0.00 H new ATOM 0 HG13 ILE A 67 5.604 -10.366 -1.083 1.00 0.00 H new ATOM 0 HG21 ILE A 67 6.818 -13.621 -2.307 1.00 0.00 H new ATOM 0 HG22 ILE A 67 6.400 -14.574 -0.864 1.00 0.00 H new ATOM 0 HG23 ILE A 67 5.121 -14.051 -1.986 1.00 0.00 H new ATOM 0 HD11 ILE A 67 5.608 -10.447 -3.541 1.00 0.00 H new ATOM 0 HD12 ILE A 67 7.086 -11.195 -2.890 1.00 0.00 H new ATOM 0 HD13 ILE A 67 5.762 -12.219 -3.494 1.00 0.00 H new ATOM 975 N LYS A 68 4.132 -14.525 1.740 1.00 0.00 N ATOM 976 CA LYS A 68 4.064 -15.498 2.827 1.00 0.00 C ATOM 977 C LYS A 68 3.794 -14.777 4.155 1.00 0.00 C ATOM 978 O LYS A 68 3.331 -15.473 5.084 1.00 0.00 O ATOM 979 CB LYS A 68 5.316 -16.396 2.885 1.00 0.00 C ATOM 980 CG LYS A 68 5.075 -17.744 3.585 1.00 0.00 C ATOM 981 CD LYS A 68 4.372 -18.788 2.702 1.00 0.00 C ATOM 982 CE LYS A 68 5.315 -19.362 1.630 1.00 0.00 C ATOM 983 NZ LYS A 68 4.660 -20.405 0.815 1.00 0.00 N ATOM 984 OXT LYS A 68 4.033 -13.550 4.218 1.00 0.00 O ATOM 0 H LYS A 68 3.235 -14.431 1.263 1.00 0.00 H new ATOM 0 HA LYS A 68 3.231 -16.174 2.634 1.00 0.00 H new ATOM 0 HB2 LYS A 68 5.668 -16.581 1.870 1.00 0.00 H new ATOM 0 HB3 LYS A 68 6.111 -15.863 3.406 1.00 0.00 H new ATOM 0 HG2 LYS A 68 6.032 -18.147 3.915 1.00 0.00 H new ATOM 0 HG3 LYS A 68 4.475 -17.576 4.479 1.00 0.00 H new ATOM 0 HD2 LYS A 68 3.997 -19.598 3.327 1.00 0.00 H new ATOM 0 HD3 LYS A 68 3.508 -18.332 2.219 1.00 0.00 H new ATOM 0 HE2 LYS A 68 5.657 -18.557 0.980 1.00 0.00 H new ATOM 0 HE3 LYS A 68 6.199 -19.781 2.112 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 5.331 -20.764 0.106 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 4.356 -21.186 1.430 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 3.831 -20.000 0.334 1.00 0.00 H new