USER MOD reduce.3.24.130724 H: found=0, std=0, add=496, rem=0, adj=23 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 45 HIS : no HD1:sc= -0.347 X(o=-0.14,f=-0.14) USER MOD Set 1.2: A 66 HIS : no HE2:sc= 0.212 K(o=-0.14,f=-5.7!) USER MOD Set 2.1: A 60 THR OG1 : rot -140:sc= 0.951 USER MOD Set 2.2: A 61 LYS NZ :NH3+ -122:sc= 1.19 (180deg=0) USER MOD Set 3.1: A 20 HIS : no HE2:sc= 0.729 K(o=0.55,f=-2.9!) USER MOD Set 3.2: A 53 HIS : no HD1:sc= -0.178 X(o=0.55,f=0.54) USER MOD Set 4.1: A 17 HIS : no HE2:sc= 0.264 K(o=-0.81,f=-2.6) USER MOD Set 4.2: A 26 CYS SG : rot 180:sc= 0 USER MOD Set 4.3: A 30 HIS : no HD1:sc= -1.08 K(o=-0.81,f=-2.6) USER MOD Single : A 5 THR OG1 : rot 150:sc= -0.0791 USER MOD Single : A 6 TYR OH : rot 72:sc= 1.27 USER MOD Single : A 8 ASN : amide:sc= 0.559 K(o=0.56,f=-7.7!) USER MOD Single : A 9 LYS NZ :NH3+ -173:sc= -0.0144 (180deg=-0.0703) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= -1.36 K(o=-1.4,f=-0.82) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0836) USER MOD Single : A 29 CYS SG : rot 180:sc= -0.0723 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+ -174:sc= 1.27 (180deg=1.19) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0168) USER MOD Single : A 49 CYS SG : rot 180:sc= 0.0552 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 THR OG1 : rot 12:sc= 1.1 USER MOD Single : A 52 CYS SG : rot 180:sc= 0 USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 56 ASN : amide:sc= 0.305 X(o=0.31,f=0) USER MOD Single : A 57 ASN : amide:sc= 0.162! K(o=0.16!,f=-1.5) USER MOD Single : A 62 CYS SG : rot 180:sc= 0 USER MOD Single : A 65 CYS SG : rot 180:sc= -0.0148 USER MOD Single : A 68 LYS NZ :NH3+ -159:sc= 0.221! (180deg=-2.76!) USER MOD ----------------------------------------------------------------- ATOM 13 N ASP A 2 8.258 3.286 -9.436 1.00 0.00 N ATOM 14 CA ASP A 2 8.067 1.877 -9.722 1.00 0.00 C ATOM 15 C ASP A 2 8.157 1.017 -8.462 1.00 0.00 C ATOM 16 O ASP A 2 8.256 1.519 -7.340 1.00 0.00 O ATOM 17 CB ASP A 2 9.059 1.453 -10.813 1.00 0.00 C ATOM 18 CG ASP A 2 10.495 1.620 -10.341 1.00 0.00 C ATOM 19 OD1 ASP A 2 10.814 2.770 -9.962 1.00 0.00 O ATOM 20 OD2 ASP A 2 11.224 0.610 -10.373 1.00 0.00 O ATOM 0 HA ASP A 2 7.056 1.717 -10.097 1.00 0.00 H new ATOM 0 HB2 ASP A 2 8.881 0.413 -11.086 1.00 0.00 H new ATOM 0 HB3 ASP A 2 8.896 2.051 -11.710 1.00 0.00 H new ATOM 25 N VAL A 3 7.961 -0.285 -8.675 1.00 0.00 N ATOM 26 CA VAL A 3 7.560 -1.254 -7.669 1.00 0.00 C ATOM 27 C VAL A 3 8.606 -1.346 -6.560 1.00 0.00 C ATOM 28 O VAL A 3 9.748 -1.724 -6.810 1.00 0.00 O ATOM 29 CB VAL A 3 7.293 -2.615 -8.339 1.00 0.00 C ATOM 30 CG1 VAL A 3 6.842 -3.664 -7.312 1.00 0.00 C ATOM 31 CG2 VAL A 3 6.207 -2.475 -9.417 1.00 0.00 C ATOM 0 H VAL A 3 8.084 -0.706 -9.596 1.00 0.00 H new ATOM 0 HA VAL A 3 6.633 -0.928 -7.197 1.00 0.00 H new ATOM 0 HB VAL A 3 8.227 -2.944 -8.793 1.00 0.00 H new ATOM 0 HG11 VAL A 3 6.662 -4.613 -7.817 1.00 0.00 H new ATOM 0 HG12 VAL A 3 7.620 -3.795 -6.560 1.00 0.00 H new ATOM 0 HG13 VAL A 3 5.924 -3.329 -6.829 1.00 0.00 H new ATOM 0 HG21 VAL A 3 6.029 -3.445 -9.882 1.00 0.00 H new ATOM 0 HG22 VAL A 3 5.285 -2.117 -8.960 1.00 0.00 H new ATOM 0 HG23 VAL A 3 6.536 -1.764 -10.175 1.00 0.00 H new ATOM 41 N VAL A 4 8.193 -1.038 -5.329 1.00 0.00 N ATOM 42 CA VAL A 4 8.995 -1.230 -4.135 1.00 0.00 C ATOM 43 C VAL A 4 8.367 -2.365 -3.342 1.00 0.00 C ATOM 44 O VAL A 4 7.202 -2.725 -3.538 1.00 0.00 O ATOM 45 CB VAL A 4 9.083 0.085 -3.341 1.00 0.00 C ATOM 46 CG1 VAL A 4 9.700 -0.076 -1.940 1.00 0.00 C ATOM 47 CG2 VAL A 4 9.945 1.092 -4.102 1.00 0.00 C ATOM 0 H VAL A 4 7.273 -0.641 -5.138 1.00 0.00 H new ATOM 0 HA VAL A 4 10.022 -1.502 -4.378 1.00 0.00 H new ATOM 0 HB VAL A 4 8.054 0.426 -3.223 1.00 0.00 H new ATOM 0 HG11 VAL A 4 9.729 0.893 -1.441 1.00 0.00 H new ATOM 0 HG12 VAL A 4 9.096 -0.768 -1.354 1.00 0.00 H new ATOM 0 HG13 VAL A 4 10.713 -0.467 -2.031 1.00 0.00 H new ATOM 0 HG21 VAL A 4 10.004 2.021 -3.536 1.00 0.00 H new ATOM 0 HG22 VAL A 4 10.947 0.685 -4.237 1.00 0.00 H new ATOM 0 HG23 VAL A 4 9.499 1.289 -5.077 1.00 0.00 H new ATOM 57 N THR A 5 9.158 -2.916 -2.424 1.00 0.00 N ATOM 58 CA THR A 5 8.634 -3.675 -1.323 1.00 0.00 C ATOM 59 C THR A 5 9.143 -3.079 -0.015 1.00 0.00 C ATOM 60 O THR A 5 10.302 -2.681 0.089 1.00 0.00 O ATOM 61 CB THR A 5 8.992 -5.161 -1.491 1.00 0.00 C ATOM 62 OG1 THR A 5 8.599 -5.857 -0.335 1.00 0.00 O ATOM 63 CG2 THR A 5 10.487 -5.416 -1.711 1.00 0.00 C ATOM 0 H THR A 5 10.175 -2.841 -2.434 1.00 0.00 H new ATOM 0 HA THR A 5 7.546 -3.620 -1.302 1.00 0.00 H new ATOM 0 HB THR A 5 8.468 -5.506 -2.383 1.00 0.00 H new ATOM 0 HG1 THR A 5 8.365 -6.779 -0.572 1.00 0.00 H new ATOM 0 HG21 THR A 5 10.661 -6.486 -1.821 1.00 0.00 H new ATOM 0 HG22 THR A 5 10.815 -4.900 -2.614 1.00 0.00 H new ATOM 0 HG23 THR A 5 11.050 -5.043 -0.855 1.00 0.00 H new ATOM 71 N TYR A 6 8.253 -3.025 0.975 1.00 0.00 N ATOM 72 CA TYR A 6 8.633 -2.826 2.356 1.00 0.00 C ATOM 73 C TYR A 6 9.187 -4.160 2.813 1.00 0.00 C ATOM 74 O TYR A 6 8.440 -5.080 3.138 1.00 0.00 O ATOM 75 CB TYR A 6 7.449 -2.417 3.228 1.00 0.00 C ATOM 76 CG TYR A 6 6.540 -1.388 2.620 1.00 0.00 C ATOM 77 CD1 TYR A 6 6.897 -0.034 2.589 1.00 0.00 C ATOM 78 CD2 TYR A 6 5.385 -1.828 1.967 1.00 0.00 C ATOM 79 CE1 TYR A 6 6.034 0.889 1.970 1.00 0.00 C ATOM 80 CE2 TYR A 6 4.473 -0.905 1.448 1.00 0.00 C ATOM 81 CZ TYR A 6 4.800 0.456 1.447 1.00 0.00 C ATOM 82 OH TYR A 6 4.071 1.281 0.657 1.00 0.00 O ATOM 0 H TYR A 6 7.247 -3.119 0.832 1.00 0.00 H new ATOM 0 HA TYR A 6 9.358 -2.017 2.444 1.00 0.00 H new ATOM 0 HB2 TYR A 6 6.863 -3.306 3.460 1.00 0.00 H new ATOM 0 HB3 TYR A 6 7.829 -2.031 4.174 1.00 0.00 H new ATOM 0 HD1 TYR A 6 7.823 0.298 3.035 1.00 0.00 H new ATOM 0 HD2 TYR A 6 5.197 -2.886 1.863 1.00 0.00 H new ATOM 0 HE1 TYR A 6 6.318 1.928 1.896 1.00 0.00 H new ATOM 0 HE2 TYR A 6 3.525 -1.238 1.052 1.00 0.00 H new ATOM 0 HH TYR A 6 4.507 1.368 -0.216 1.00 0.00 H new ATOM 92 N GLU A 7 10.502 -4.296 2.758 1.00 0.00 N ATOM 93 CA GLU A 7 11.146 -5.446 3.343 1.00 0.00 C ATOM 94 C GLU A 7 10.931 -5.356 4.854 1.00 0.00 C ATOM 95 O GLU A 7 11.028 -4.278 5.440 1.00 0.00 O ATOM 96 CB GLU A 7 12.607 -5.400 2.949 1.00 0.00 C ATOM 97 CG GLU A 7 13.343 -6.736 2.979 1.00 0.00 C ATOM 98 CD GLU A 7 13.535 -7.326 4.371 1.00 0.00 C ATOM 99 OE1 GLU A 7 13.839 -6.542 5.294 1.00 0.00 O ATOM 100 OE2 GLU A 7 13.366 -8.560 4.487 1.00 0.00 O ATOM 0 H GLU A 7 11.134 -3.628 2.317 1.00 0.00 H new ATOM 0 HA GLU A 7 10.741 -6.397 2.997 1.00 0.00 H new ATOM 0 HB2 GLU A 7 12.680 -4.989 1.942 1.00 0.00 H new ATOM 0 HB3 GLU A 7 13.122 -4.707 3.615 1.00 0.00 H new ATOM 0 HG2 GLU A 7 12.793 -7.452 2.368 1.00 0.00 H new ATOM 0 HG3 GLU A 7 14.321 -6.607 2.516 1.00 0.00 H new ATOM 107 N ASN A 8 10.571 -6.482 5.455 1.00 0.00 N ATOM 108 CA ASN A 8 10.215 -6.601 6.854 1.00 0.00 C ATOM 109 C ASN A 8 10.305 -8.080 7.213 1.00 0.00 C ATOM 110 O ASN A 8 10.397 -8.927 6.319 1.00 0.00 O ATOM 111 CB ASN A 8 8.815 -6.029 7.101 1.00 0.00 C ATOM 112 CG ASN A 8 7.734 -6.926 6.518 1.00 0.00 C ATOM 113 OD1 ASN A 8 7.482 -8.010 7.029 1.00 0.00 O ATOM 114 ND2 ASN A 8 7.127 -6.551 5.404 1.00 0.00 N ATOM 0 H ASN A 8 10.518 -7.371 4.957 1.00 0.00 H new ATOM 0 HA ASN A 8 10.892 -6.028 7.487 1.00 0.00 H new ATOM 0 HB2 ASN A 8 8.653 -5.912 8.172 1.00 0.00 H new ATOM 0 HB3 ASN A 8 8.743 -5.036 6.657 1.00 0.00 H new ATOM 0 HD21 ASN A 8 6.443 -7.166 4.964 1.00 0.00 H new ATOM 0 HD22 ASN A 8 7.343 -5.646 4.985 1.00 0.00 H new ATOM 121 N LYS A 9 10.290 -8.388 8.509 1.00 0.00 N ATOM 122 CA LYS A 9 10.622 -9.692 9.045 1.00 0.00 C ATOM 123 C LYS A 9 9.398 -10.606 9.062 1.00 0.00 C ATOM 124 O LYS A 9 9.536 -11.811 8.860 1.00 0.00 O ATOM 125 CB LYS A 9 11.234 -9.491 10.433 1.00 0.00 C ATOM 126 CG LYS A 9 11.840 -10.788 10.983 1.00 0.00 C ATOM 127 CD LYS A 9 12.935 -10.508 12.023 1.00 0.00 C ATOM 128 CE LYS A 9 14.123 -9.682 11.493 1.00 0.00 C ATOM 129 NZ LYS A 9 14.565 -10.099 10.145 1.00 0.00 N ATOM 0 H LYS A 9 10.038 -7.712 9.230 1.00 0.00 H new ATOM 0 HA LYS A 9 11.352 -10.194 8.410 1.00 0.00 H new ATOM 0 HB2 LYS A 9 12.005 -8.723 10.382 1.00 0.00 H new ATOM 0 HB3 LYS A 9 10.468 -9.129 11.119 1.00 0.00 H new ATOM 0 HG2 LYS A 9 11.055 -11.393 11.436 1.00 0.00 H new ATOM 0 HG3 LYS A 9 12.258 -11.371 10.162 1.00 0.00 H new ATOM 0 HD2 LYS A 9 12.490 -9.981 12.867 1.00 0.00 H new ATOM 0 HD3 LYS A 9 13.310 -11.459 12.402 1.00 0.00 H new ATOM 0 HE2 LYS A 9 13.843 -8.629 11.467 1.00 0.00 H new ATOM 0 HE3 LYS A 9 14.959 -9.772 12.187 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 15.436 -9.591 9.893 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 14.748 -11.123 10.141 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 13.822 -9.877 9.452 1.00 0.00 H new ATOM 143 N LYS A 10 8.208 -10.047 9.294 1.00 0.00 N ATOM 144 CA LYS A 10 6.948 -10.772 9.116 1.00 0.00 C ATOM 145 C LYS A 10 6.873 -11.433 7.731 1.00 0.00 C ATOM 146 O LYS A 10 6.416 -12.567 7.602 1.00 0.00 O ATOM 147 CB LYS A 10 5.784 -9.797 9.356 1.00 0.00 C ATOM 148 CG LYS A 10 4.386 -10.217 8.882 1.00 0.00 C ATOM 149 CD LYS A 10 3.879 -11.552 9.450 1.00 0.00 C ATOM 150 CE LYS A 10 3.909 -11.599 10.984 1.00 0.00 C ATOM 151 NZ LYS A 10 3.459 -12.908 11.498 1.00 0.00 N ATOM 0 H LYS A 10 8.091 -9.084 9.609 1.00 0.00 H new ATOM 0 HA LYS A 10 6.885 -11.584 9.840 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.729 -9.599 10.426 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.032 -8.854 8.870 1.00 0.00 H new ATOM 0 HG2 LYS A 10 3.678 -9.433 9.150 1.00 0.00 H new ATOM 0 HG3 LYS A 10 4.392 -10.282 7.794 1.00 0.00 H new ATOM 0 HD2 LYS A 10 2.859 -11.723 9.106 1.00 0.00 H new ATOM 0 HD3 LYS A 10 4.489 -12.364 9.055 1.00 0.00 H new ATOM 0 HE2 LYS A 10 4.921 -11.399 11.335 1.00 0.00 H new ATOM 0 HE3 LYS A 10 3.271 -10.811 11.385 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 3.492 -12.903 12.537 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 2.484 -13.088 11.184 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 4.083 -13.657 11.135 1.00 0.00 H new ATOM 165 N GLY A 11 7.281 -10.701 6.697 1.00 0.00 N ATOM 166 CA GLY A 11 7.137 -11.062 5.302 1.00 0.00 C ATOM 167 C GLY A 11 7.101 -9.780 4.480 1.00 0.00 C ATOM 168 O GLY A 11 6.135 -9.021 4.584 1.00 0.00 O ATOM 0 H GLY A 11 7.741 -9.800 6.822 1.00 0.00 H new ATOM 0 HA2 GLY A 11 7.967 -11.694 4.985 1.00 0.00 H new ATOM 0 HA3 GLY A 11 6.223 -11.637 5.150 1.00 0.00 H new ATOM 172 N ASN A 12 8.159 -9.546 3.696 1.00 0.00 N ATOM 173 CA ASN A 12 8.338 -8.430 2.757 1.00 0.00 C ATOM 174 C ASN A 12 6.987 -8.116 2.099 1.00 0.00 C ATOM 175 O ASN A 12 6.371 -9.004 1.502 1.00 0.00 O ATOM 176 CB ASN A 12 9.306 -8.862 1.652 1.00 0.00 C ATOM 177 CG ASN A 12 10.729 -9.156 2.122 1.00 0.00 C ATOM 178 OD1 ASN A 12 11.597 -9.413 1.295 1.00 0.00 O ATOM 179 ND2 ASN A 12 10.993 -9.114 3.429 1.00 0.00 N ATOM 0 H ASN A 12 8.966 -10.170 3.700 1.00 0.00 H new ATOM 0 HA ASN A 12 8.722 -7.560 3.289 1.00 0.00 H new ATOM 0 HB2 ASN A 12 8.907 -9.754 1.168 1.00 0.00 H new ATOM 0 HB3 ASN A 12 9.344 -8.078 0.895 1.00 0.00 H new ATOM 0 HD21 ASN A 12 11.938 -9.299 3.765 1.00 0.00 H new ATOM 0 HD22 ASN A 12 10.249 -8.897 4.093 1.00 0.00 H new ATOM 186 N VAL A 13 6.503 -6.883 2.223 1.00 0.00 N ATOM 187 CA VAL A 13 5.248 -6.462 1.613 1.00 0.00 C ATOM 188 C VAL A 13 5.545 -5.814 0.271 1.00 0.00 C ATOM 189 O VAL A 13 6.184 -4.763 0.235 1.00 0.00 O ATOM 190 CB VAL A 13 4.475 -5.487 2.509 1.00 0.00 C ATOM 191 CG1 VAL A 13 3.280 -4.921 1.729 1.00 0.00 C ATOM 192 CG2 VAL A 13 3.961 -6.175 3.763 1.00 0.00 C ATOM 0 H VAL A 13 6.972 -6.147 2.751 1.00 0.00 H new ATOM 0 HA VAL A 13 4.620 -7.342 1.477 1.00 0.00 H new ATOM 0 HB VAL A 13 5.155 -4.688 2.806 1.00 0.00 H new ATOM 0 HG11 VAL A 13 2.728 -4.227 2.363 1.00 0.00 H new ATOM 0 HG12 VAL A 13 3.639 -4.397 0.843 1.00 0.00 H new ATOM 0 HG13 VAL A 13 2.624 -5.737 1.426 1.00 0.00 H new ATOM 0 HG21 VAL A 13 3.418 -5.456 4.376 1.00 0.00 H new ATOM 0 HG22 VAL A 13 3.294 -6.990 3.483 1.00 0.00 H new ATOM 0 HG23 VAL A 13 4.802 -6.573 4.330 1.00 0.00 H new ATOM 202 N THR A 14 5.072 -6.409 -0.822 1.00 0.00 N ATOM 203 CA THR A 14 5.175 -5.800 -2.141 1.00 0.00 C ATOM 204 C THR A 14 3.985 -4.861 -2.346 1.00 0.00 C ATOM 205 O THR A 14 2.868 -5.186 -1.943 1.00 0.00 O ATOM 206 CB THR A 14 5.241 -6.902 -3.207 1.00 0.00 C ATOM 207 OG1 THR A 14 6.339 -7.743 -2.917 1.00 0.00 O ATOM 208 CG2 THR A 14 5.443 -6.333 -4.615 1.00 0.00 C ATOM 0 H THR A 14 4.611 -7.319 -0.817 1.00 0.00 H new ATOM 0 HA THR A 14 6.087 -5.209 -2.228 1.00 0.00 H new ATOM 0 HB THR A 14 4.295 -7.442 -3.186 1.00 0.00 H new ATOM 0 HG1 THR A 14 6.393 -8.454 -3.589 1.00 0.00 H new ATOM 0 HG21 THR A 14 5.484 -7.150 -5.335 1.00 0.00 H new ATOM 0 HG22 THR A 14 4.613 -5.672 -4.863 1.00 0.00 H new ATOM 0 HG23 THR A 14 6.377 -5.772 -4.650 1.00 0.00 H new ATOM 216 N PHE A 15 4.215 -3.702 -2.970 1.00 0.00 N ATOM 217 CA PHE A 15 3.155 -2.801 -3.398 1.00 0.00 C ATOM 218 C PHE A 15 3.457 -2.397 -4.834 1.00 0.00 C ATOM 219 O PHE A 15 4.538 -1.876 -5.114 1.00 0.00 O ATOM 220 CB PHE A 15 3.036 -1.588 -2.464 1.00 0.00 C ATOM 221 CG PHE A 15 4.288 -0.755 -2.268 1.00 0.00 C ATOM 222 CD1 PHE A 15 5.332 -1.257 -1.473 1.00 0.00 C ATOM 223 CD2 PHE A 15 4.347 0.570 -2.743 1.00 0.00 C ATOM 224 CE1 PHE A 15 6.370 -0.411 -1.062 1.00 0.00 C ATOM 225 CE2 PHE A 15 5.397 1.414 -2.342 1.00 0.00 C ATOM 226 CZ PHE A 15 6.369 0.938 -1.444 1.00 0.00 C ATOM 0 H PHE A 15 5.152 -3.365 -3.191 1.00 0.00 H new ATOM 0 HA PHE A 15 2.186 -3.299 -3.351 1.00 0.00 H new ATOM 0 HB2 PHE A 15 2.251 -0.937 -2.849 1.00 0.00 H new ATOM 0 HB3 PHE A 15 2.706 -1.942 -1.487 1.00 0.00 H new ATOM 0 HD1 PHE A 15 5.334 -2.296 -1.179 1.00 0.00 H new ATOM 0 HD2 PHE A 15 3.586 0.937 -3.415 1.00 0.00 H new ATOM 0 HE1 PHE A 15 7.172 -0.798 -0.450 1.00 0.00 H new ATOM 0 HE2 PHE A 15 5.457 2.423 -2.722 1.00 0.00 H new ATOM 0 HZ PHE A 15 7.115 1.612 -1.049 1.00 0.00 H new ATOM 236 N ASP A 16 2.527 -2.667 -5.757 1.00 0.00 N ATOM 237 CA ASP A 16 2.745 -2.356 -7.161 1.00 0.00 C ATOM 238 C ASP A 16 2.570 -0.855 -7.378 1.00 0.00 C ATOM 239 O ASP A 16 1.523 -0.378 -7.815 1.00 0.00 O ATOM 240 CB ASP A 16 1.869 -3.205 -8.079 1.00 0.00 C ATOM 241 CG ASP A 16 2.385 -3.114 -9.515 1.00 0.00 C ATOM 242 OD1 ASP A 16 2.922 -2.041 -9.885 1.00 0.00 O ATOM 243 OD2 ASP A 16 2.226 -4.128 -10.225 1.00 0.00 O ATOM 0 H ASP A 16 1.625 -3.097 -5.552 1.00 0.00 H new ATOM 0 HA ASP A 16 3.768 -2.616 -7.432 1.00 0.00 H new ATOM 0 HB2 ASP A 16 1.875 -4.243 -7.746 1.00 0.00 H new ATOM 0 HB3 ASP A 16 0.836 -2.861 -8.031 1.00 0.00 H new ATOM 248 N HIS A 17 3.604 -0.125 -6.975 1.00 0.00 N ATOM 249 CA HIS A 17 3.713 1.319 -6.956 1.00 0.00 C ATOM 250 C HIS A 17 3.262 1.910 -8.296 1.00 0.00 C ATOM 251 O HIS A 17 2.310 2.686 -8.355 1.00 0.00 O ATOM 252 CB HIS A 17 5.188 1.613 -6.656 1.00 0.00 C ATOM 253 CG HIS A 17 5.554 2.979 -6.152 1.00 0.00 C ATOM 254 ND1 HIS A 17 6.813 3.326 -5.730 1.00 0.00 N ATOM 255 CD2 HIS A 17 4.738 4.065 -5.989 1.00 0.00 C ATOM 256 CE1 HIS A 17 6.748 4.587 -5.272 1.00 0.00 C ATOM 257 NE2 HIS A 17 5.514 5.102 -5.451 1.00 0.00 N ATOM 0 H HIS A 17 4.453 -0.569 -6.626 1.00 0.00 H new ATOM 0 HA HIS A 17 3.069 1.775 -6.204 1.00 0.00 H new ATOM 0 HB2 HIS A 17 5.529 0.885 -5.920 1.00 0.00 H new ATOM 0 HB3 HIS A 17 5.755 1.433 -7.569 1.00 0.00 H new ATOM 0 HD1 HIS A 17 7.644 2.736 -5.759 1.00 0.00 H new ATOM 0 HD2 HIS A 17 3.687 4.115 -6.231 1.00 0.00 H new ATOM 0 HE1 HIS A 17 7.573 5.118 -4.821 1.00 0.00 H new ATOM 265 N LYS A 18 3.944 1.523 -9.375 1.00 0.00 N ATOM 266 CA LYS A 18 3.679 2.017 -10.711 1.00 0.00 C ATOM 267 C LYS A 18 2.268 1.651 -11.146 1.00 0.00 C ATOM 268 O LYS A 18 1.527 2.534 -11.563 1.00 0.00 O ATOM 269 CB LYS A 18 4.739 1.504 -11.689 1.00 0.00 C ATOM 270 CG LYS A 18 4.310 1.731 -13.135 1.00 0.00 C ATOM 271 CD LYS A 18 5.494 1.502 -14.075 1.00 0.00 C ATOM 272 CE LYS A 18 5.033 1.724 -15.522 1.00 0.00 C ATOM 273 NZ LYS A 18 6.134 1.557 -16.489 1.00 0.00 N ATOM 0 H LYS A 18 4.706 0.847 -9.336 1.00 0.00 H new ATOM 0 HA LYS A 18 3.741 3.105 -10.708 1.00 0.00 H new ATOM 0 HB2 LYS A 18 5.685 2.012 -11.503 1.00 0.00 H new ATOM 0 HB3 LYS A 18 4.910 0.441 -11.520 1.00 0.00 H new ATOM 0 HG2 LYS A 18 3.495 1.054 -13.392 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.931 2.746 -13.255 1.00 0.00 H new ATOM 0 HD2 LYS A 18 6.307 2.185 -13.830 1.00 0.00 H new ATOM 0 HD3 LYS A 18 5.881 0.490 -13.954 1.00 0.00 H new ATOM 0 HE2 LYS A 18 4.234 1.021 -15.759 1.00 0.00 H new ATOM 0 HE3 LYS A 18 4.615 2.726 -15.619 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 5.777 1.716 -17.453 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 6.886 2.244 -16.281 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 6.516 0.593 -16.416 1.00 0.00 H new ATOM 287 N ALA A 19 1.881 0.377 -11.068 1.00 0.00 N ATOM 288 CA ALA A 19 0.515 -0.007 -11.411 1.00 0.00 C ATOM 289 C ALA A 19 -0.505 0.872 -10.697 1.00 0.00 C ATOM 290 O ALA A 19 -1.368 1.461 -11.339 1.00 0.00 O ATOM 291 CB ALA A 19 0.236 -1.437 -11.004 1.00 0.00 C ATOM 0 H ALA A 19 2.483 -0.393 -10.776 1.00 0.00 H new ATOM 0 HA ALA A 19 0.424 0.110 -12.491 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -0.788 -1.698 -11.271 1.00 0.00 H new ATOM 0 HB2 ALA A 19 0.927 -2.104 -11.521 1.00 0.00 H new ATOM 0 HB3 ALA A 19 0.368 -1.541 -9.927 1.00 0.00 H new ATOM 297 N HIS A 20 -0.400 0.977 -9.368 1.00 0.00 N ATOM 298 CA HIS A 20 -1.278 1.834 -8.586 1.00 0.00 C ATOM 299 C HIS A 20 -1.214 3.250 -9.157 1.00 0.00 C ATOM 300 O HIS A 20 -2.227 3.933 -9.261 1.00 0.00 O ATOM 301 CB HIS A 20 -0.881 1.811 -7.102 1.00 0.00 C ATOM 302 CG HIS A 20 -1.340 0.582 -6.350 1.00 0.00 C ATOM 303 ND1 HIS A 20 -0.871 -0.695 -6.540 1.00 0.00 N ATOM 304 CD2 HIS A 20 -2.245 0.534 -5.320 1.00 0.00 C ATOM 305 CE1 HIS A 20 -1.492 -1.490 -5.649 1.00 0.00 C ATOM 306 NE2 HIS A 20 -2.339 -0.791 -4.875 1.00 0.00 N ATOM 0 H HIS A 20 0.292 0.472 -8.814 1.00 0.00 H new ATOM 0 HA HIS A 20 -2.303 1.468 -8.648 1.00 0.00 H new ATOM 0 HB2 HIS A 20 0.204 1.883 -7.028 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -1.293 2.695 -6.615 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -0.179 -0.987 -7.230 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -2.792 1.375 -4.920 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -1.330 -2.555 -5.567 1.00 0.00 H new ATOM 314 N ALA A 21 -0.021 3.687 -9.557 1.00 0.00 N ATOM 315 CA ALA A 21 0.155 5.015 -10.128 1.00 0.00 C ATOM 316 C ALA A 21 -0.669 5.179 -11.408 1.00 0.00 C ATOM 317 O ALA A 21 -1.492 6.075 -11.499 1.00 0.00 O ATOM 318 CB ALA A 21 1.637 5.336 -10.349 1.00 0.00 C ATOM 0 H ALA A 21 0.837 3.138 -9.495 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.222 5.743 -9.409 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.733 6.334 -10.776 1.00 0.00 H new ATOM 0 HB2 ALA A 21 2.164 5.297 -9.396 1.00 0.00 H new ATOM 0 HB3 ALA A 21 2.069 4.606 -11.033 1.00 0.00 H new ATOM 324 N GLU A 22 -0.489 4.319 -12.401 1.00 0.00 N ATOM 325 CA GLU A 22 -1.149 4.469 -13.694 1.00 0.00 C ATOM 326 C GLU A 22 -2.648 4.164 -13.604 1.00 0.00 C ATOM 327 O GLU A 22 -3.459 4.856 -14.215 1.00 0.00 O ATOM 328 CB GLU A 22 -0.408 3.694 -14.796 1.00 0.00 C ATOM 329 CG GLU A 22 -0.200 2.197 -14.542 1.00 0.00 C ATOM 330 CD GLU A 22 0.842 1.619 -15.494 1.00 0.00 C ATOM 331 OE1 GLU A 22 2.021 2.020 -15.361 1.00 0.00 O ATOM 332 OE2 GLU A 22 0.448 0.792 -16.341 1.00 0.00 O ATOM 0 H GLU A 22 0.116 3.500 -12.335 1.00 0.00 H new ATOM 0 HA GLU A 22 -1.092 5.516 -13.990 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.960 3.811 -15.728 1.00 0.00 H new ATOM 0 HB3 GLU A 22 0.568 4.156 -14.944 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.118 2.040 -13.511 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -1.145 1.669 -14.668 1.00 0.00 H new ATOM 339 N LYS A 23 -3.027 3.147 -12.826 1.00 0.00 N ATOM 340 CA LYS A 23 -4.411 2.803 -12.562 1.00 0.00 C ATOM 341 C LYS A 23 -5.138 3.932 -11.825 1.00 0.00 C ATOM 342 O LYS A 23 -6.237 4.313 -12.224 1.00 0.00 O ATOM 343 CB LYS A 23 -4.459 1.499 -11.751 1.00 0.00 C ATOM 344 CG LYS A 23 -3.893 0.287 -12.513 1.00 0.00 C ATOM 345 CD LYS A 23 -4.842 -0.148 -13.633 1.00 0.00 C ATOM 346 CE LYS A 23 -4.514 -1.534 -14.209 1.00 0.00 C ATOM 347 NZ LYS A 23 -4.738 -2.629 -13.242 1.00 0.00 N ATOM 0 H LYS A 23 -2.361 2.533 -12.357 1.00 0.00 H new ATOM 0 HA LYS A 23 -4.926 2.659 -13.512 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -3.897 1.633 -10.827 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -5.491 1.292 -11.469 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -2.920 0.539 -12.934 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -3.736 -0.541 -11.822 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -5.863 -0.154 -13.252 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -4.806 0.588 -14.436 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -5.126 -1.708 -15.094 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -3.473 -1.550 -14.533 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -4.665 -3.544 -13.731 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -4.021 -2.580 -12.490 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -5.686 -2.534 -12.824 1.00 0.00 H new ATOM 361 N LEU A 24 -4.565 4.431 -10.723 1.00 0.00 N ATOM 362 CA LEU A 24 -5.247 5.363 -9.830 1.00 0.00 C ATOM 363 C LEU A 24 -4.933 6.815 -10.193 1.00 0.00 C ATOM 364 O LEU A 24 -5.836 7.646 -10.228 1.00 0.00 O ATOM 365 CB LEU A 24 -4.878 5.083 -8.367 1.00 0.00 C ATOM 366 CG LEU A 24 -5.049 3.613 -7.944 1.00 0.00 C ATOM 367 CD1 LEU A 24 -4.429 3.429 -6.556 1.00 0.00 C ATOM 368 CD2 LEU A 24 -6.526 3.204 -7.945 1.00 0.00 C ATOM 0 H LEU A 24 -3.616 4.198 -10.429 1.00 0.00 H new ATOM 0 HA LEU A 24 -6.320 5.212 -9.953 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.842 5.379 -8.202 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -5.495 5.709 -7.722 1.00 0.00 H new ATOM 0 HG LEU A 24 -4.541 2.968 -8.661 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -4.542 2.391 -6.242 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -3.370 3.683 -6.594 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -4.933 4.081 -5.843 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -6.615 2.161 -7.642 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -7.078 3.833 -7.247 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -6.937 3.327 -8.947 1.00 0.00 H new ATOM 380 N GLY A 25 -3.655 7.132 -10.429 1.00 0.00 N ATOM 381 CA GLY A 25 -3.193 8.441 -10.861 1.00 0.00 C ATOM 382 C GLY A 25 -1.848 8.750 -10.213 1.00 0.00 C ATOM 383 O GLY A 25 -0.801 8.685 -10.853 1.00 0.00 O ATOM 0 H GLY A 25 -2.896 6.459 -10.319 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.099 8.464 -11.947 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -3.923 9.203 -10.588 1.00 0.00 H new ATOM 387 N CYS A 26 -1.906 9.083 -8.924 1.00 0.00 N ATOM 388 CA CYS A 26 -0.813 9.546 -8.066 1.00 0.00 C ATOM 389 C CYS A 26 -1.454 10.060 -6.778 1.00 0.00 C ATOM 390 O CYS A 26 -1.060 9.716 -5.662 1.00 0.00 O ATOM 391 CB CYS A 26 -0.002 10.664 -8.707 1.00 0.00 C ATOM 392 SG CYS A 26 1.748 10.526 -8.252 1.00 0.00 S ATOM 0 H CYS A 26 -2.787 9.032 -8.412 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.122 8.722 -7.887 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.106 10.620 -9.791 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -0.391 11.631 -8.388 1.00 0.00 H new ATOM 0 HG CYS A 26 2.419 11.488 -8.812 1.00 0.00 H new ATOM 397 N ASP A 27 -2.501 10.860 -6.994 1.00 0.00 N ATOM 398 CA ASP A 27 -3.269 11.656 -6.049 1.00 0.00 C ATOM 399 C ASP A 27 -3.711 10.773 -4.894 1.00 0.00 C ATOM 400 O ASP A 27 -3.708 11.175 -3.737 1.00 0.00 O ATOM 401 CB ASP A 27 -4.509 12.226 -6.767 1.00 0.00 C ATOM 402 CG ASP A 27 -4.228 12.760 -8.169 1.00 0.00 C ATOM 403 OD1 ASP A 27 -3.817 11.918 -9.005 1.00 0.00 O ATOM 404 OD2 ASP A 27 -4.423 13.975 -8.379 1.00 0.00 O ATOM 0 H ASP A 27 -2.866 10.974 -7.940 1.00 0.00 H new ATOM 0 HA ASP A 27 -2.658 12.473 -5.666 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -5.268 11.446 -6.832 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -4.929 13.029 -6.161 1.00 0.00 H new ATOM 409 N ALA A 28 -4.065 9.540 -5.260 1.00 0.00 N ATOM 410 CA ALA A 28 -4.446 8.454 -4.381 1.00 0.00 C ATOM 411 C ALA A 28 -3.573 8.373 -3.128 1.00 0.00 C ATOM 412 O ALA A 28 -4.073 8.037 -2.056 1.00 0.00 O ATOM 413 CB ALA A 28 -4.341 7.155 -5.179 1.00 0.00 C ATOM 0 H ALA A 28 -4.092 9.265 -6.242 1.00 0.00 H new ATOM 0 HA ALA A 28 -5.464 8.627 -4.032 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -4.622 6.314 -4.544 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -5.010 7.201 -6.038 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -3.316 7.022 -5.524 1.00 0.00 H new ATOM 419 N CYS A 29 -2.272 8.629 -3.283 1.00 0.00 N ATOM 420 CA CYS A 29 -1.292 8.501 -2.213 1.00 0.00 C ATOM 421 C CYS A 29 -0.545 9.823 -2.036 1.00 0.00 C ATOM 422 O CYS A 29 -0.394 10.326 -0.924 1.00 0.00 O ATOM 423 CB CYS A 29 -0.357 7.361 -2.538 1.00 0.00 C ATOM 424 SG CYS A 29 -1.314 5.864 -2.957 1.00 0.00 S ATOM 0 H CYS A 29 -1.869 8.935 -4.169 1.00 0.00 H new ATOM 0 HA CYS A 29 -1.785 8.277 -1.267 1.00 0.00 H new ATOM 0 HB2 CYS A 29 0.287 7.636 -3.373 1.00 0.00 H new ATOM 0 HB3 CYS A 29 0.293 7.160 -1.687 1.00 0.00 H new ATOM 0 HG CYS A 29 -0.498 4.891 -3.236 1.00 0.00 H new ATOM 429 N HIS A 30 -0.051 10.399 -3.133 1.00 0.00 N ATOM 430 CA HIS A 30 0.832 11.551 -3.073 1.00 0.00 C ATOM 431 C HIS A 30 0.035 12.846 -3.135 1.00 0.00 C ATOM 432 O HIS A 30 0.188 13.619 -4.079 1.00 0.00 O ATOM 433 CB HIS A 30 1.880 11.455 -4.183 1.00 0.00 C ATOM 434 CG HIS A 30 2.866 10.353 -3.930 1.00 0.00 C ATOM 435 ND1 HIS A 30 3.747 10.288 -2.881 1.00 0.00 N ATOM 436 CD2 HIS A 30 3.064 9.248 -4.696 1.00 0.00 C ATOM 437 CE1 HIS A 30 4.481 9.167 -3.038 1.00 0.00 C ATOM 438 NE2 HIS A 30 4.101 8.503 -4.135 1.00 0.00 N ATOM 0 H HIS A 30 -0.254 10.078 -4.080 1.00 0.00 H new ATOM 0 HA HIS A 30 1.359 11.557 -2.119 1.00 0.00 H new ATOM 0 HB2 HIS A 30 1.383 11.284 -5.138 1.00 0.00 H new ATOM 0 HB3 HIS A 30 2.410 12.404 -4.265 1.00 0.00 H new ATOM 0 HD2 HIS A 30 2.512 8.990 -5.588 1.00 0.00 H new ATOM 0 HE1 HIS A 30 5.268 8.849 -2.370 1.00 0.00 H new ATOM 0 HE2 HIS A 30 4.490 7.629 -4.489 1.00 0.00 H new ATOM 446 N GLU A 31 -0.769 13.100 -2.102 1.00 0.00 N ATOM 447 CA GLU A 31 -1.531 14.339 -1.997 1.00 0.00 C ATOM 448 C GLU A 31 -0.578 15.520 -1.856 1.00 0.00 C ATOM 449 O GLU A 31 -0.550 16.446 -2.663 1.00 0.00 O ATOM 450 CB GLU A 31 -2.472 14.312 -0.780 1.00 0.00 C ATOM 451 CG GLU A 31 -3.241 13.003 -0.666 1.00 0.00 C ATOM 452 CD GLU A 31 -4.445 13.184 0.248 1.00 0.00 C ATOM 453 OE1 GLU A 31 -5.515 13.552 -0.282 1.00 0.00 O ATOM 454 OE2 GLU A 31 -4.252 13.012 1.470 1.00 0.00 O ATOM 0 H GLU A 31 -0.908 12.457 -1.322 1.00 0.00 H new ATOM 0 HA GLU A 31 -2.129 14.442 -2.902 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -1.890 14.468 0.128 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -3.178 15.139 -0.852 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -3.569 12.677 -1.653 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -2.590 12.222 -0.273 1.00 0.00 H new ATOM 461 N GLY A 32 0.176 15.474 -0.760 1.00 0.00 N ATOM 462 CA GLY A 32 1.008 16.574 -0.304 1.00 0.00 C ATOM 463 C GLY A 32 2.229 16.749 -1.201 1.00 0.00 C ATOM 464 O GLY A 32 2.387 17.771 -1.862 1.00 0.00 O ATOM 0 H GLY A 32 0.223 14.654 -0.156 1.00 0.00 H new ATOM 0 HA2 GLY A 32 0.425 17.495 -0.295 1.00 0.00 H new ATOM 0 HA3 GLY A 32 1.330 16.390 0.721 1.00 0.00 H new ATOM 468 N THR A 33 3.122 15.757 -1.188 1.00 0.00 N ATOM 469 CA THR A 33 4.363 15.766 -1.946 1.00 0.00 C ATOM 470 C THR A 33 4.963 14.360 -1.848 1.00 0.00 C ATOM 471 O THR A 33 4.837 13.729 -0.797 1.00 0.00 O ATOM 472 CB THR A 33 5.316 16.849 -1.399 1.00 0.00 C ATOM 473 OG1 THR A 33 6.539 16.836 -2.104 1.00 0.00 O ATOM 474 CG2 THR A 33 5.621 16.692 0.096 1.00 0.00 C ATOM 0 H THR A 33 2.994 14.909 -0.636 1.00 0.00 H new ATOM 0 HA THR A 33 4.189 16.013 -2.993 1.00 0.00 H new ATOM 0 HB THR A 33 4.795 17.796 -1.540 1.00 0.00 H new ATOM 0 HG1 THR A 33 7.131 17.530 -1.745 1.00 0.00 H new ATOM 0 HG21 THR A 33 6.296 17.486 0.415 1.00 0.00 H new ATOM 0 HG22 THR A 33 4.693 16.754 0.665 1.00 0.00 H new ATOM 0 HG23 THR A 33 6.090 15.724 0.272 1.00 0.00 H new ATOM 482 N PRO A 34 5.597 13.825 -2.902 1.00 0.00 N ATOM 483 CA PRO A 34 6.212 12.505 -2.875 1.00 0.00 C ATOM 484 C PRO A 34 7.570 12.530 -2.178 1.00 0.00 C ATOM 485 O PRO A 34 8.551 11.975 -2.672 1.00 0.00 O ATOM 486 CB PRO A 34 6.294 12.078 -4.337 1.00 0.00 C ATOM 487 CG PRO A 34 6.546 13.412 -5.027 1.00 0.00 C ATOM 488 CD PRO A 34 5.686 14.393 -4.235 1.00 0.00 C ATOM 0 HA PRO A 34 5.631 11.788 -2.295 1.00 0.00 H new ATOM 0 HB2 PRO A 34 7.101 11.366 -4.512 1.00 0.00 H new ATOM 0 HB3 PRO A 34 5.373 11.606 -4.679 1.00 0.00 H new ATOM 0 HG2 PRO A 34 7.600 13.687 -4.996 1.00 0.00 H new ATOM 0 HG3 PRO A 34 6.256 13.381 -6.077 1.00 0.00 H new ATOM 0 HD2 PRO A 34 6.138 15.384 -4.212 1.00 0.00 H new ATOM 0 HD3 PRO A 34 4.699 14.503 -4.684 1.00 0.00 H new ATOM 496 N ALA A 35 7.617 13.095 -0.973 1.00 0.00 N ATOM 497 CA ALA A 35 8.790 13.035 -0.116 1.00 0.00 C ATOM 498 C ALA A 35 8.781 11.685 0.604 1.00 0.00 C ATOM 499 O ALA A 35 8.777 11.621 1.831 1.00 0.00 O ATOM 500 CB ALA A 35 8.745 14.229 0.838 1.00 0.00 C ATOM 0 H ALA A 35 6.836 13.609 -0.565 1.00 0.00 H new ATOM 0 HA ALA A 35 9.723 13.102 -0.676 1.00 0.00 H new ATOM 0 HB1 ALA A 35 9.617 14.205 1.492 1.00 0.00 H new ATOM 0 HB2 ALA A 35 8.748 15.155 0.263 1.00 0.00 H new ATOM 0 HB3 ALA A 35 7.838 14.179 1.440 1.00 0.00 H new ATOM 506 N LYS A 36 8.721 10.605 -0.186 1.00 0.00 N ATOM 507 CA LYS A 36 8.237 9.303 0.253 1.00 0.00 C ATOM 508 C LYS A 36 6.815 9.415 0.828 1.00 0.00 C ATOM 509 O LYS A 36 6.138 10.421 0.620 1.00 0.00 O ATOM 510 CB LYS A 36 9.211 8.650 1.247 1.00 0.00 C ATOM 511 CG LYS A 36 10.668 8.599 0.770 1.00 0.00 C ATOM 512 CD LYS A 36 11.306 7.255 1.161 1.00 0.00 C ATOM 513 CE LYS A 36 11.232 6.961 2.673 1.00 0.00 C ATOM 514 NZ LYS A 36 11.386 5.520 2.958 1.00 0.00 N ATOM 0 H LYS A 36 9.014 10.619 -1.163 1.00 0.00 H new ATOM 0 HA LYS A 36 8.187 8.648 -0.617 1.00 0.00 H new ATOM 0 HB2 LYS A 36 9.169 9.197 2.189 1.00 0.00 H new ATOM 0 HB3 LYS A 36 8.874 7.634 1.453 1.00 0.00 H new ATOM 0 HG2 LYS A 36 10.709 8.729 -0.311 1.00 0.00 H new ATOM 0 HG3 LYS A 36 11.232 9.420 1.212 1.00 0.00 H new ATOM 0 HD2 LYS A 36 10.808 6.452 0.617 1.00 0.00 H new ATOM 0 HD3 LYS A 36 12.350 7.252 0.848 1.00 0.00 H new ATOM 0 HE2 LYS A 36 12.012 7.520 3.191 1.00 0.00 H new ATOM 0 HE3 LYS A 36 10.276 7.309 3.065 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 11.331 5.361 3.984 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 10.627 4.989 2.484 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 12.309 5.193 2.606 1.00 0.00 H new ATOM 528 N ILE A 37 6.362 8.371 1.533 1.00 0.00 N ATOM 529 CA ILE A 37 5.158 8.415 2.376 1.00 0.00 C ATOM 530 C ILE A 37 5.521 8.043 3.808 1.00 0.00 C ATOM 531 O ILE A 37 5.208 8.761 4.751 1.00 0.00 O ATOM 532 CB ILE A 37 4.083 7.440 1.866 1.00 0.00 C ATOM 533 CG1 ILE A 37 3.728 7.692 0.403 1.00 0.00 C ATOM 534 CG2 ILE A 37 2.828 7.465 2.752 1.00 0.00 C ATOM 535 CD1 ILE A 37 2.950 8.986 0.140 1.00 0.00 C ATOM 0 H ILE A 37 6.825 7.462 1.535 1.00 0.00 H new ATOM 0 HA ILE A 37 4.758 9.428 2.337 1.00 0.00 H new ATOM 0 HB ILE A 37 4.513 6.440 1.928 1.00 0.00 H new ATOM 0 HG12 ILE A 37 4.649 7.714 -0.180 1.00 0.00 H new ATOM 0 HG13 ILE A 37 3.139 6.851 0.037 1.00 0.00 H new ATOM 0 HG21 ILE A 37 2.092 6.764 2.360 1.00 0.00 H new ATOM 0 HG22 ILE A 37 3.095 7.180 3.769 1.00 0.00 H new ATOM 0 HG23 ILE A 37 2.406 8.470 2.756 1.00 0.00 H new ATOM 0 HD11 ILE A 37 2.744 9.077 -0.927 1.00 0.00 H new ATOM 0 HD12 ILE A 37 2.009 8.963 0.690 1.00 0.00 H new ATOM 0 HD13 ILE A 37 3.542 9.840 0.469 1.00 0.00 H new ATOM 547 N ALA A 38 6.142 6.870 3.919 1.00 0.00 N ATOM 548 CA ALA A 38 6.437 6.119 5.131 1.00 0.00 C ATOM 549 C ALA A 38 5.207 5.380 5.635 1.00 0.00 C ATOM 550 O ALA A 38 4.672 5.648 6.709 1.00 0.00 O ATOM 551 CB ALA A 38 7.042 6.985 6.218 1.00 0.00 C ATOM 0 H ALA A 38 6.479 6.381 3.090 1.00 0.00 H new ATOM 0 HA ALA A 38 7.191 5.378 4.865 1.00 0.00 H new ATOM 0 HB1 ALA A 38 7.242 6.376 7.099 1.00 0.00 H new ATOM 0 HB2 ALA A 38 7.974 7.421 5.859 1.00 0.00 H new ATOM 0 HB3 ALA A 38 6.345 7.782 6.479 1.00 0.00 H new ATOM 557 N ILE A 39 4.782 4.402 4.847 1.00 0.00 N ATOM 558 CA ILE A 39 3.798 3.434 5.273 1.00 0.00 C ATOM 559 C ILE A 39 4.427 2.557 6.356 1.00 0.00 C ATOM 560 O ILE A 39 5.427 1.883 6.121 1.00 0.00 O ATOM 561 CB ILE A 39 3.382 2.633 4.040 1.00 0.00 C ATOM 562 CG1 ILE A 39 2.752 3.545 2.976 1.00 0.00 C ATOM 563 CG2 ILE A 39 2.466 1.474 4.409 1.00 0.00 C ATOM 564 CD1 ILE A 39 1.402 4.165 3.351 1.00 0.00 C ATOM 0 H ILE A 39 5.115 4.263 3.893 1.00 0.00 H new ATOM 0 HA ILE A 39 2.909 3.898 5.700 1.00 0.00 H new ATOM 0 HB ILE A 39 4.282 2.199 3.606 1.00 0.00 H new ATOM 0 HG12 ILE A 39 3.452 4.350 2.753 1.00 0.00 H new ATOM 0 HG13 ILE A 39 2.625 2.970 2.059 1.00 0.00 H new ATOM 0 HG21 ILE A 39 2.190 0.927 3.507 1.00 0.00 H new ATOM 0 HG22 ILE A 39 2.985 0.805 5.095 1.00 0.00 H new ATOM 0 HG23 ILE A 39 1.566 1.860 4.889 1.00 0.00 H new ATOM 0 HD11 ILE A 39 1.048 4.789 2.531 1.00 0.00 H new ATOM 0 HD12 ILE A 39 0.678 3.373 3.542 1.00 0.00 H new ATOM 0 HD13 ILE A 39 1.518 4.775 4.247 1.00 0.00 H new ATOM 576 N ASP A 40 3.808 2.587 7.534 1.00 0.00 N ATOM 577 CA ASP A 40 4.082 1.692 8.651 1.00 0.00 C ATOM 578 C ASP A 40 3.022 0.598 8.645 1.00 0.00 C ATOM 579 O ASP A 40 2.083 0.630 7.857 1.00 0.00 O ATOM 580 CB ASP A 40 4.025 2.456 9.987 1.00 0.00 C ATOM 581 CG ASP A 40 4.952 1.903 11.063 1.00 0.00 C ATOM 582 OD1 ASP A 40 4.958 0.667 11.245 1.00 0.00 O ATOM 583 OD2 ASP A 40 5.608 2.704 11.754 1.00 0.00 O ATOM 0 H ASP A 40 3.073 3.263 7.743 1.00 0.00 H new ATOM 0 HA ASP A 40 5.080 1.267 8.546 1.00 0.00 H new ATOM 0 HB2 ASP A 40 4.279 3.501 9.806 1.00 0.00 H new ATOM 0 HB3 ASP A 40 3.001 2.437 10.360 1.00 0.00 H new ATOM 588 N LYS A 41 3.138 -0.318 9.593 1.00 0.00 N ATOM 589 CA LYS A 41 2.198 -1.387 9.853 1.00 0.00 C ATOM 590 C LYS A 41 0.825 -0.793 10.145 1.00 0.00 C ATOM 591 O LYS A 41 -0.143 -1.064 9.443 1.00 0.00 O ATOM 592 CB LYS A 41 2.759 -2.294 10.961 1.00 0.00 C ATOM 593 CG LYS A 41 2.988 -1.661 12.346 1.00 0.00 C ATOM 594 CD LYS A 41 4.066 -2.428 13.139 1.00 0.00 C ATOM 595 CE LYS A 41 4.870 -1.508 14.071 1.00 0.00 C ATOM 596 NZ LYS A 41 5.829 -0.655 13.331 1.00 0.00 N ATOM 0 H LYS A 41 3.932 -0.333 10.233 1.00 0.00 H new ATOM 0 HA LYS A 41 2.063 -2.028 8.982 1.00 0.00 H new ATOM 0 HB2 LYS A 41 2.078 -3.136 11.084 1.00 0.00 H new ATOM 0 HB3 LYS A 41 3.709 -2.700 10.615 1.00 0.00 H new ATOM 0 HG2 LYS A 41 3.291 -0.621 12.228 1.00 0.00 H new ATOM 0 HG3 LYS A 41 2.053 -1.659 12.907 1.00 0.00 H new ATOM 0 HD2 LYS A 41 3.591 -3.213 13.728 1.00 0.00 H new ATOM 0 HD3 LYS A 41 4.745 -2.919 12.442 1.00 0.00 H new ATOM 0 HE2 LYS A 41 4.184 -0.875 14.633 1.00 0.00 H new ATOM 0 HE3 LYS A 41 5.412 -2.114 14.797 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 6.418 -0.127 14.007 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 6.437 -1.252 12.735 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 5.307 0.015 12.731 1.00 0.00 H new ATOM 610 N LYS A 42 0.747 0.082 11.151 1.00 0.00 N ATOM 611 CA LYS A 42 -0.454 0.817 11.461 1.00 0.00 C ATOM 612 C LYS A 42 -0.957 1.511 10.197 1.00 0.00 C ATOM 613 O LYS A 42 -2.051 1.218 9.719 1.00 0.00 O ATOM 614 CB LYS A 42 -0.132 1.796 12.597 1.00 0.00 C ATOM 615 CG LYS A 42 -1.347 2.677 12.866 1.00 0.00 C ATOM 616 CD LYS A 42 -1.258 3.450 14.188 1.00 0.00 C ATOM 617 CE LYS A 42 -0.065 4.417 14.198 1.00 0.00 C ATOM 618 NZ LYS A 42 -0.062 5.280 15.398 1.00 0.00 N ATOM 0 H LYS A 42 1.529 0.293 11.771 1.00 0.00 H new ATOM 0 HA LYS A 42 -1.256 0.162 11.801 1.00 0.00 H new ATOM 0 HB2 LYS A 42 0.140 1.247 13.499 1.00 0.00 H new ATOM 0 HB3 LYS A 42 0.726 2.413 12.328 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -1.461 3.386 12.046 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -2.242 2.055 12.877 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -2.181 4.008 14.347 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -1.164 2.747 15.016 1.00 0.00 H new ATOM 0 HE2 LYS A 42 0.864 3.848 14.159 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -0.095 5.040 13.304 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 0.759 5.917 15.365 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -0.936 5.843 15.423 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -0.007 4.688 16.251 1.00 0.00 H new ATOM 632 N SER A 43 -0.134 2.382 9.609 1.00 0.00 N ATOM 633 CA SER A 43 -0.523 3.235 8.502 1.00 0.00 C ATOM 634 C SER A 43 -0.449 2.551 7.135 1.00 0.00 C ATOM 635 O SER A 43 -0.143 3.179 6.128 1.00 0.00 O ATOM 636 CB SER A 43 0.426 4.405 8.498 1.00 0.00 C ATOM 637 OG SER A 43 0.580 4.949 9.798 1.00 0.00 O ATOM 0 H SER A 43 0.835 2.511 9.899 1.00 0.00 H new ATOM 0 HA SER A 43 -1.565 3.519 8.648 1.00 0.00 H new ATOM 0 HB2 SER A 43 1.397 4.087 8.117 1.00 0.00 H new ATOM 0 HB3 SER A 43 0.055 5.175 7.821 1.00 0.00 H new ATOM 0 HG SER A 43 1.202 5.705 9.765 1.00 0.00 H new ATOM 643 N ALA A 44 -0.712 1.258 7.147 1.00 0.00 N ATOM 644 CA ALA A 44 -0.993 0.328 6.073 1.00 0.00 C ATOM 645 C ALA A 44 -2.274 -0.419 6.422 1.00 0.00 C ATOM 646 O ALA A 44 -3.199 -0.520 5.612 1.00 0.00 O ATOM 647 CB ALA A 44 0.154 -0.681 5.993 1.00 0.00 C ATOM 0 H ALA A 44 -0.736 0.768 8.042 1.00 0.00 H new ATOM 0 HA ALA A 44 -1.099 0.853 5.124 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -0.041 -1.390 5.189 1.00 0.00 H new ATOM 0 HB2 ALA A 44 1.088 -0.155 5.795 1.00 0.00 H new ATOM 0 HB3 ALA A 44 0.233 -1.218 6.938 1.00 0.00 H new ATOM 653 N HIS A 45 -2.309 -0.941 7.651 1.00 0.00 N ATOM 654 CA HIS A 45 -3.384 -1.788 8.148 1.00 0.00 C ATOM 655 C HIS A 45 -4.640 -0.969 8.430 1.00 0.00 C ATOM 656 O HIS A 45 -5.736 -1.526 8.497 1.00 0.00 O ATOM 657 CB HIS A 45 -2.969 -2.482 9.444 1.00 0.00 C ATOM 658 CG HIS A 45 -1.824 -3.457 9.370 1.00 0.00 C ATOM 659 ND1 HIS A 45 -1.226 -3.985 10.485 1.00 0.00 N ATOM 660 CD2 HIS A 45 -1.227 -4.022 8.266 1.00 0.00 C ATOM 661 CE1 HIS A 45 -0.310 -4.863 10.067 1.00 0.00 C ATOM 662 NE2 HIS A 45 -0.265 -4.931 8.729 1.00 0.00 N ATOM 0 H HIS A 45 -1.573 -0.780 8.339 1.00 0.00 H new ATOM 0 HA HIS A 45 -3.592 -2.529 7.376 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -2.710 -1.712 10.171 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -3.838 -3.011 9.836 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -1.457 -3.805 7.233 1.00 0.00 H new ATOM 0 HE1 HIS A 45 0.317 -5.446 10.726 1.00 0.00 H new ATOM 0 HE2 HIS A 45 0.344 -5.523 8.164 1.00 0.00 H new ATOM 670 N LYS A 46 -4.485 0.341 8.627 1.00 0.00 N ATOM 671 CA LYS A 46 -5.602 1.253 8.731 1.00 0.00 C ATOM 672 C LYS A 46 -5.137 2.625 8.262 1.00 0.00 C ATOM 673 O LYS A 46 -4.136 3.146 8.744 1.00 0.00 O ATOM 674 CB LYS A 46 -6.143 1.288 10.172 1.00 0.00 C ATOM 675 CG LYS A 46 -7.281 2.304 10.385 1.00 0.00 C ATOM 676 CD LYS A 46 -8.529 2.072 9.511 1.00 0.00 C ATOM 677 CE LYS A 46 -9.312 0.794 9.846 1.00 0.00 C ATOM 678 NZ LYS A 46 -9.941 0.862 11.180 1.00 0.00 N ATOM 0 H LYS A 46 -3.574 0.791 8.718 1.00 0.00 H new ATOM 0 HA LYS A 46 -6.426 0.921 8.100 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -6.501 0.294 10.440 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -5.325 1.526 10.852 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -7.579 2.279 11.433 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -6.897 3.305 10.187 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -9.195 2.929 9.616 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -8.223 2.032 8.466 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -10.081 0.632 9.091 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -8.640 -0.063 9.806 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -10.514 0.009 11.337 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -9.202 0.922 11.909 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -10.550 1.703 11.234 1.00 0.00 H new ATOM 692 N ASP A 47 -5.901 3.193 7.332 1.00 0.00 N ATOM 693 CA ASP A 47 -5.844 4.570 6.868 1.00 0.00 C ATOM 694 C ASP A 47 -4.809 4.734 5.767 1.00 0.00 C ATOM 695 O ASP A 47 -4.285 5.815 5.521 1.00 0.00 O ATOM 696 CB ASP A 47 -5.741 5.568 8.031 1.00 0.00 C ATOM 697 CG ASP A 47 -6.397 6.901 7.703 1.00 0.00 C ATOM 698 OD1 ASP A 47 -7.535 6.850 7.185 1.00 0.00 O ATOM 699 OD2 ASP A 47 -5.788 7.937 8.042 1.00 0.00 O ATOM 0 H ASP A 47 -6.627 2.662 6.851 1.00 0.00 H new ATOM 0 HA ASP A 47 -6.794 4.824 6.397 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -6.212 5.141 8.917 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -4.691 5.732 8.275 1.00 0.00 H new ATOM 704 N ALA A 48 -4.564 3.626 5.066 1.00 0.00 N ATOM 705 CA ALA A 48 -3.745 3.576 3.887 1.00 0.00 C ATOM 706 C ALA A 48 -4.276 2.440 3.016 1.00 0.00 C ATOM 707 O ALA A 48 -5.344 2.569 2.415 1.00 0.00 O ATOM 708 CB ALA A 48 -2.317 3.374 4.372 1.00 0.00 C ATOM 0 H ALA A 48 -4.950 2.718 5.324 1.00 0.00 H new ATOM 0 HA ALA A 48 -3.767 4.479 3.277 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -1.645 3.328 3.515 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -2.030 4.206 5.014 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -2.252 2.443 4.935 1.00 0.00 H new ATOM 714 N CYS A 49 -3.566 1.311 2.996 1.00 0.00 N ATOM 715 CA CYS A 49 -3.864 0.194 2.114 1.00 0.00 C ATOM 716 C CYS A 49 -5.237 -0.352 2.505 1.00 0.00 C ATOM 717 O CYS A 49 -6.205 -0.265 1.749 1.00 0.00 O ATOM 718 CB CYS A 49 -2.796 -0.880 2.185 1.00 0.00 C ATOM 719 SG CYS A 49 -1.085 -0.320 2.489 1.00 0.00 S ATOM 0 H CYS A 49 -2.760 1.150 3.600 1.00 0.00 H new ATOM 0 HA CYS A 49 -3.877 0.533 1.078 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -3.070 -1.580 2.975 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -2.810 -1.436 1.247 1.00 0.00 H new ATOM 0 HG CYS A 49 -0.291 -1.349 2.525 1.00 0.00 H new ATOM 724 N LYS A 50 -5.359 -0.837 3.744 1.00 0.00 N ATOM 725 CA LYS A 50 -6.586 -1.410 4.280 1.00 0.00 C ATOM 726 C LYS A 50 -7.517 -0.292 4.780 1.00 0.00 C ATOM 727 O LYS A 50 -8.030 -0.324 5.896 1.00 0.00 O ATOM 728 CB LYS A 50 -6.187 -2.464 5.318 1.00 0.00 C ATOM 729 CG LYS A 50 -7.343 -3.289 5.899 1.00 0.00 C ATOM 730 CD LYS A 50 -6.760 -4.476 6.676 1.00 0.00 C ATOM 731 CE LYS A 50 -7.876 -5.317 7.311 1.00 0.00 C ATOM 732 NZ LYS A 50 -7.343 -6.518 7.988 1.00 0.00 N ATOM 0 H LYS A 50 -4.588 -0.840 4.412 1.00 0.00 H new ATOM 0 HA LYS A 50 -7.179 -1.925 3.524 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -5.471 -3.146 4.861 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -5.672 -1.964 6.138 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -7.955 -2.671 6.556 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -7.993 -3.644 5.099 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -6.167 -5.098 6.006 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -6.087 -4.112 7.452 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -8.425 -4.709 8.030 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -8.586 -5.619 6.541 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -8.128 -7.059 8.404 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -6.841 -7.112 7.297 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -6.685 -6.229 8.740 1.00 0.00 H new ATOM 746 N THR A 51 -7.755 0.667 3.887 1.00 0.00 N ATOM 747 CA THR A 51 -8.802 1.672 3.915 1.00 0.00 C ATOM 748 C THR A 51 -9.130 1.930 2.449 1.00 0.00 C ATOM 749 O THR A 51 -10.244 1.669 2.004 1.00 0.00 O ATOM 750 CB THR A 51 -8.350 2.947 4.648 1.00 0.00 C ATOM 751 OG1 THR A 51 -8.263 2.679 6.032 1.00 0.00 O ATOM 752 CG2 THR A 51 -9.341 4.105 4.465 1.00 0.00 C ATOM 0 H THR A 51 -7.168 0.764 3.058 1.00 0.00 H new ATOM 0 HA THR A 51 -9.679 1.337 4.468 1.00 0.00 H new ATOM 0 HB THR A 51 -7.387 3.237 4.227 1.00 0.00 H new ATOM 0 HG1 THR A 51 -8.326 1.713 6.183 1.00 0.00 H new ATOM 0 HG21 THR A 51 -8.978 4.982 5.001 1.00 0.00 H new ATOM 0 HG22 THR A 51 -9.434 4.340 3.405 1.00 0.00 H new ATOM 0 HG23 THR A 51 -10.315 3.816 4.860 1.00 0.00 H new ATOM 760 N CYS A 52 -8.139 2.381 1.677 1.00 0.00 N ATOM 761 CA CYS A 52 -8.308 2.650 0.257 1.00 0.00 C ATOM 762 C CYS A 52 -8.804 1.399 -0.473 1.00 0.00 C ATOM 763 O CYS A 52 -9.673 1.470 -1.338 1.00 0.00 O ATOM 764 CB CYS A 52 -6.994 3.142 -0.277 1.00 0.00 C ATOM 765 SG CYS A 52 -7.194 4.164 -1.758 1.00 0.00 S ATOM 0 H CYS A 52 -7.198 2.568 2.024 1.00 0.00 H new ATOM 0 HA CYS A 52 -9.066 3.416 0.094 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -6.484 3.719 0.494 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -6.357 2.289 -0.510 1.00 0.00 H new ATOM 0 HG CYS A 52 -6.027 4.561 -2.172 1.00 0.00 H new ATOM 770 N HIS A 53 -8.289 0.229 -0.084 1.00 0.00 N ATOM 771 CA HIS A 53 -8.635 -1.034 -0.710 1.00 0.00 C ATOM 772 C HIS A 53 -10.105 -1.423 -0.657 1.00 0.00 C ATOM 773 O HIS A 53 -10.431 -2.335 -1.410 1.00 0.00 O ATOM 774 CB HIS A 53 -7.811 -2.185 -0.115 1.00 0.00 C ATOM 775 CG HIS A 53 -6.414 -2.296 -0.645 1.00 0.00 C ATOM 776 ND1 HIS A 53 -5.474 -3.212 -0.242 1.00 0.00 N ATOM 777 CD2 HIS A 53 -5.914 -1.653 -1.737 1.00 0.00 C ATOM 778 CE1 HIS A 53 -4.424 -3.086 -1.074 1.00 0.00 C ATOM 779 NE2 HIS A 53 -4.648 -2.141 -1.999 1.00 0.00 N ATOM 0 H HIS A 53 -7.618 0.139 0.679 1.00 0.00 H new ATOM 0 HA HIS A 53 -8.400 -0.868 -1.761 1.00 0.00 H new ATOM 0 HB2 HIS A 53 -7.765 -2.059 0.967 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -8.333 -3.123 -0.305 1.00 0.00 H new ATOM 0 HD2 HIS A 53 -6.423 -0.888 -2.304 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -3.518 -3.670 -1.006 1.00 0.00 H new ATOM 0 HE2 HIS A 53 -4.015 -1.844 -2.742 1.00 0.00 H new ATOM 787 N LYS A 54 -10.941 -0.840 0.215 1.00 0.00 N ATOM 788 CA LYS A 54 -12.353 -1.192 0.412 1.00 0.00 C ATOM 789 C LYS A 54 -12.985 -1.911 -0.792 1.00 0.00 C ATOM 790 O LYS A 54 -13.437 -1.273 -1.740 1.00 0.00 O ATOM 791 CB LYS A 54 -13.150 0.058 0.803 1.00 0.00 C ATOM 792 CG LYS A 54 -13.005 0.339 2.307 1.00 0.00 C ATOM 793 CD LYS A 54 -13.267 1.812 2.637 1.00 0.00 C ATOM 794 CE LYS A 54 -14.726 2.210 2.375 1.00 0.00 C ATOM 795 NZ LYS A 54 -14.970 3.640 2.654 1.00 0.00 N ATOM 0 H LYS A 54 -10.639 -0.081 0.826 1.00 0.00 H new ATOM 0 HA LYS A 54 -12.391 -1.915 1.227 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -12.797 0.916 0.231 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -14.202 -0.081 0.553 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -13.702 -0.288 2.863 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -12.001 0.066 2.633 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -13.023 1.998 3.683 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -12.607 2.440 2.039 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -14.979 1.995 1.337 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -15.384 1.602 2.996 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -15.967 3.866 2.464 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -14.754 3.841 3.651 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -14.361 4.222 2.044 1.00 0.00 H new ATOM 809 N SER A 55 -12.987 -3.246 -0.724 1.00 0.00 N ATOM 810 CA SER A 55 -13.557 -4.164 -1.706 1.00 0.00 C ATOM 811 C SER A 55 -12.716 -4.314 -2.984 1.00 0.00 C ATOM 812 O SER A 55 -13.277 -4.423 -4.072 1.00 0.00 O ATOM 813 CB SER A 55 -15.024 -3.816 -2.002 1.00 0.00 C ATOM 814 OG SER A 55 -15.741 -3.675 -0.787 1.00 0.00 O ATOM 0 H SER A 55 -12.566 -3.739 0.063 1.00 0.00 H new ATOM 0 HA SER A 55 -13.534 -5.153 -1.247 1.00 0.00 H new ATOM 0 HB2 SER A 55 -15.079 -2.891 -2.576 1.00 0.00 H new ATOM 0 HB3 SER A 55 -15.476 -4.597 -2.613 1.00 0.00 H new ATOM 0 HG SER A 55 -16.675 -3.452 -0.982 1.00 0.00 H new ATOM 820 N ASN A 56 -11.388 -4.396 -2.846 1.00 0.00 N ATOM 821 CA ASN A 56 -10.461 -4.821 -3.897 1.00 0.00 C ATOM 822 C ASN A 56 -9.698 -6.064 -3.433 1.00 0.00 C ATOM 823 O ASN A 56 -9.939 -7.158 -3.932 1.00 0.00 O ATOM 824 CB ASN A 56 -9.484 -3.695 -4.274 1.00 0.00 C ATOM 825 CG ASN A 56 -10.183 -2.527 -4.957 1.00 0.00 C ATOM 826 OD1 ASN A 56 -10.483 -2.580 -6.143 1.00 0.00 O ATOM 827 ND2 ASN A 56 -10.425 -1.445 -4.223 1.00 0.00 N ATOM 0 H ASN A 56 -10.916 -4.161 -1.973 1.00 0.00 H new ATOM 0 HA ASN A 56 -11.038 -5.063 -4.790 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -8.980 -3.339 -3.376 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -8.714 -4.092 -4.936 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -10.871 -0.631 -4.646 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -10.164 -1.429 -3.237 1.00 0.00 H new ATOM 834 N ASN A 57 -8.778 -5.881 -2.478 1.00 0.00 N ATOM 835 CA ASN A 57 -7.914 -6.924 -1.924 1.00 0.00 C ATOM 836 C ASN A 57 -8.701 -8.191 -1.576 1.00 0.00 C ATOM 837 O ASN A 57 -9.623 -8.123 -0.761 1.00 0.00 O ATOM 838 CB ASN A 57 -7.194 -6.358 -0.688 1.00 0.00 C ATOM 839 CG ASN A 57 -6.575 -7.418 0.228 1.00 0.00 C ATOM 840 OD1 ASN A 57 -5.359 -7.519 0.344 1.00 0.00 O ATOM 841 ND2 ASN A 57 -7.412 -8.162 0.945 1.00 0.00 N ATOM 0 H ASN A 57 -8.611 -4.968 -2.056 1.00 0.00 H new ATOM 0 HA ASN A 57 -7.181 -7.216 -2.676 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -6.408 -5.679 -1.020 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -7.903 -5.766 -0.110 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -7.047 -8.840 1.614 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -8.419 -8.055 0.826 1.00 0.00 H new ATOM 848 N GLY A 58 -8.296 -9.342 -2.116 1.00 0.00 N ATOM 849 CA GLY A 58 -8.973 -10.614 -1.921 1.00 0.00 C ATOM 850 C GLY A 58 -8.882 -11.157 -0.488 1.00 0.00 C ATOM 851 O GLY A 58 -9.888 -11.193 0.221 1.00 0.00 O ATOM 0 H GLY A 58 -7.471 -9.411 -2.712 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -10.023 -10.500 -2.189 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -8.548 -11.349 -2.605 1.00 0.00 H new ATOM 855 N PRO A 59 -7.717 -11.672 -0.062 1.00 0.00 N ATOM 856 CA PRO A 59 -7.606 -12.461 1.159 1.00 0.00 C ATOM 857 C PRO A 59 -7.748 -11.590 2.410 1.00 0.00 C ATOM 858 O PRO A 59 -7.285 -10.452 2.445 1.00 0.00 O ATOM 859 CB PRO A 59 -6.237 -13.142 1.085 1.00 0.00 C ATOM 860 CG PRO A 59 -5.428 -12.158 0.244 1.00 0.00 C ATOM 861 CD PRO A 59 -6.448 -11.640 -0.768 1.00 0.00 C ATOM 0 HA PRO A 59 -8.407 -13.196 1.235 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -5.801 -13.286 2.073 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -6.296 -14.124 0.616 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -5.019 -11.351 0.852 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -4.586 -12.646 -0.247 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -6.203 -10.630 -1.096 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -6.475 -12.267 -1.659 1.00 0.00 H new ATOM 869 N THR A 60 -8.391 -12.133 3.449 1.00 0.00 N ATOM 870 CA THR A 60 -8.698 -11.424 4.681 1.00 0.00 C ATOM 871 C THR A 60 -7.740 -11.870 5.785 1.00 0.00 C ATOM 872 O THR A 60 -7.368 -11.075 6.648 1.00 0.00 O ATOM 873 CB THR A 60 -10.178 -11.664 5.044 1.00 0.00 C ATOM 874 OG1 THR A 60 -10.618 -12.956 4.643 1.00 0.00 O ATOM 875 CG2 THR A 60 -11.065 -10.641 4.329 1.00 0.00 C ATOM 0 H THR A 60 -8.717 -13.100 3.450 1.00 0.00 H new ATOM 0 HA THR A 60 -8.559 -10.350 4.554 1.00 0.00 H new ATOM 0 HB THR A 60 -10.256 -11.571 6.127 1.00 0.00 H new ATOM 0 HG1 THR A 60 -11.528 -12.895 4.285 1.00 0.00 H new ATOM 0 HG21 THR A 60 -12.108 -10.818 4.591 1.00 0.00 H new ATOM 0 HG22 THR A 60 -10.779 -9.635 4.635 1.00 0.00 H new ATOM 0 HG23 THR A 60 -10.940 -10.741 3.251 1.00 0.00 H new ATOM 883 N LYS A 61 -7.320 -13.141 5.761 1.00 0.00 N ATOM 884 CA LYS A 61 -6.518 -13.769 6.800 1.00 0.00 C ATOM 885 C LYS A 61 -5.048 -13.446 6.522 1.00 0.00 C ATOM 886 O LYS A 61 -4.219 -14.335 6.341 1.00 0.00 O ATOM 887 CB LYS A 61 -6.806 -15.282 6.833 1.00 0.00 C ATOM 888 CG LYS A 61 -8.223 -15.659 7.311 1.00 0.00 C ATOM 889 CD LYS A 61 -9.341 -15.145 6.397 1.00 0.00 C ATOM 890 CE LYS A 61 -10.735 -15.674 6.745 1.00 0.00 C ATOM 891 NZ LYS A 61 -11.729 -15.155 5.780 1.00 0.00 N ATOM 0 H LYS A 61 -7.539 -13.774 4.992 1.00 0.00 H new ATOM 0 HA LYS A 61 -6.769 -13.385 7.789 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -6.655 -15.689 5.833 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -6.077 -15.762 7.486 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -8.295 -16.744 7.383 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -8.375 -15.262 8.315 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -9.358 -14.056 6.440 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -9.108 -15.419 5.368 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -10.734 -16.764 6.728 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -11.006 -15.371 7.757 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -12.467 -14.630 6.291 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -11.258 -14.521 5.104 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -12.162 -15.949 5.266 1.00 0.00 H new ATOM 905 N CYS A 62 -4.760 -12.145 6.462 1.00 0.00 N ATOM 906 CA CYS A 62 -3.481 -11.575 6.079 1.00 0.00 C ATOM 907 C CYS A 62 -3.162 -11.968 4.633 1.00 0.00 C ATOM 908 O CYS A 62 -4.069 -12.097 3.812 1.00 0.00 O ATOM 909 CB CYS A 62 -2.387 -11.920 7.071 1.00 0.00 C ATOM 910 SG CYS A 62 -2.916 -11.781 8.805 1.00 0.00 S ATOM 0 H CYS A 62 -5.451 -11.431 6.692 1.00 0.00 H new ATOM 0 HA CYS A 62 -3.541 -10.487 6.111 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -2.044 -12.938 6.884 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -1.535 -11.261 6.905 1.00 0.00 H new ATOM 0 HG CYS A 62 -1.926 -12.094 9.587 1.00 0.00 H new ATOM 915 N GLY A 63 -1.881 -12.117 4.294 1.00 0.00 N ATOM 916 CA GLY A 63 -1.442 -12.708 3.032 1.00 0.00 C ATOM 917 C GLY A 63 -1.462 -11.710 1.876 1.00 0.00 C ATOM 918 O GLY A 63 -0.518 -11.655 1.095 1.00 0.00 O ATOM 0 H GLY A 63 -1.111 -11.827 4.896 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -0.432 -13.100 3.151 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -2.085 -13.553 2.788 1.00 0.00 H new ATOM 922 N GLY A 64 -2.532 -10.915 1.782 1.00 0.00 N ATOM 923 CA GLY A 64 -2.783 -9.918 0.747 1.00 0.00 C ATOM 924 C GLY A 64 -1.540 -9.191 0.235 1.00 0.00 C ATOM 925 O GLY A 64 -1.367 -9.021 -0.969 1.00 0.00 O ATOM 0 H GLY A 64 -3.287 -10.955 2.467 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -3.273 -10.406 -0.096 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -3.483 -9.179 1.138 1.00 0.00 H new ATOM 929 N CYS A 65 -0.704 -8.728 1.165 1.00 0.00 N ATOM 930 CA CYS A 65 0.375 -7.788 0.899 1.00 0.00 C ATOM 931 C CYS A 65 1.712 -8.420 1.297 1.00 0.00 C ATOM 932 O CYS A 65 2.662 -8.409 0.517 1.00 0.00 O ATOM 933 CB CYS A 65 0.080 -6.508 1.646 1.00 0.00 C ATOM 934 SG CYS A 65 -1.674 -6.035 1.473 1.00 0.00 S ATOM 0 H CYS A 65 -0.763 -9.005 2.145 1.00 0.00 H new ATOM 0 HA CYS A 65 0.447 -7.549 -0.162 1.00 0.00 H new ATOM 0 HB2 CYS A 65 0.323 -6.635 2.701 1.00 0.00 H new ATOM 0 HB3 CYS A 65 0.715 -5.707 1.266 1.00 0.00 H new ATOM 0 HG CYS A 65 -1.893 -4.934 2.128 1.00 0.00 H new ATOM 939 N HIS A 66 1.780 -8.985 2.511 1.00 0.00 N ATOM 940 CA HIS A 66 2.946 -9.712 2.998 1.00 0.00 C ATOM 941 C HIS A 66 3.173 -10.954 2.147 1.00 0.00 C ATOM 942 O HIS A 66 2.412 -11.915 2.261 1.00 0.00 O ATOM 943 CB HIS A 66 2.745 -10.158 4.454 1.00 0.00 C ATOM 944 CG HIS A 66 2.728 -9.029 5.440 1.00 0.00 C ATOM 945 ND1 HIS A 66 3.832 -8.367 5.917 1.00 0.00 N ATOM 946 CD2 HIS A 66 1.620 -8.432 5.968 1.00 0.00 C ATOM 947 CE1 HIS A 66 3.384 -7.355 6.681 1.00 0.00 C ATOM 948 NE2 HIS A 66 2.043 -7.363 6.744 1.00 0.00 N ATOM 0 H HIS A 66 1.015 -8.946 3.185 1.00 0.00 H new ATOM 0 HA HIS A 66 3.805 -9.044 2.938 1.00 0.00 H new ATOM 0 HB2 HIS A 66 1.806 -10.707 4.529 1.00 0.00 H new ATOM 0 HB3 HIS A 66 3.542 -10.851 4.724 1.00 0.00 H new ATOM 0 HD1 HIS A 66 4.807 -8.599 5.728 1.00 0.00 H new ATOM 0 HD2 HIS A 66 0.596 -8.738 5.810 1.00 0.00 H new ATOM 0 HE1 HIS A 66 4.017 -6.634 7.177 1.00 0.00 H new ATOM 956 N ILE A 67 4.247 -10.975 1.360 1.00 0.00 N ATOM 957 CA ILE A 67 4.609 -12.149 0.588 1.00 0.00 C ATOM 958 C ILE A 67 5.206 -13.174 1.558 1.00 0.00 C ATOM 959 O ILE A 67 6.422 -13.232 1.736 1.00 0.00 O ATOM 960 CB ILE A 67 5.556 -11.745 -0.557 1.00 0.00 C ATOM 961 CG1 ILE A 67 4.990 -10.577 -1.394 1.00 0.00 C ATOM 962 CG2 ILE A 67 5.871 -12.951 -1.454 1.00 0.00 C ATOM 963 CD1 ILE A 67 3.611 -10.835 -2.012 1.00 0.00 C ATOM 0 H ILE A 67 4.881 -10.185 1.244 1.00 0.00 H new ATOM 0 HA ILE A 67 3.746 -12.609 0.106 1.00 0.00 H new ATOM 0 HB ILE A 67 6.483 -11.397 -0.100 1.00 0.00 H new ATOM 0 HG12 ILE A 67 4.928 -9.692 -0.761 1.00 0.00 H new ATOM 0 HG13 ILE A 67 5.694 -10.348 -2.194 1.00 0.00 H new ATOM 0 HG21 ILE A 67 6.542 -12.643 -2.256 1.00 0.00 H new ATOM 0 HG22 ILE A 67 6.349 -13.731 -0.861 1.00 0.00 H new ATOM 0 HG23 ILE A 67 4.946 -13.337 -1.883 1.00 0.00 H new ATOM 0 HD11 ILE A 67 3.297 -9.959 -2.580 1.00 0.00 H new ATOM 0 HD12 ILE A 67 3.665 -11.698 -2.676 1.00 0.00 H new ATOM 0 HD13 ILE A 67 2.888 -11.031 -1.220 1.00 0.00 H new ATOM 975 N LYS A 68 4.337 -13.942 2.223 1.00 0.00 N ATOM 976 CA LYS A 68 4.697 -14.927 3.223 1.00 0.00 C ATOM 977 C LYS A 68 3.955 -16.232 2.980 1.00 0.00 C ATOM 978 O LYS A 68 2.710 -16.259 3.110 1.00 0.00 O ATOM 979 CB LYS A 68 4.405 -14.375 4.627 1.00 0.00 C ATOM 980 CG LYS A 68 4.619 -15.419 5.741 1.00 0.00 C ATOM 981 CD LYS A 68 3.311 -16.095 6.208 1.00 0.00 C ATOM 982 CE LYS A 68 3.326 -17.635 6.181 1.00 0.00 C ATOM 983 NZ LYS A 68 3.184 -18.179 4.814 1.00 0.00 N ATOM 984 OXT LYS A 68 4.640 -17.277 2.911 1.00 0.00 O ATOM 0 H LYS A 68 3.331 -13.885 2.067 1.00 0.00 H new ATOM 0 HA LYS A 68 5.764 -15.135 3.149 1.00 0.00 H new ATOM 0 HB2 LYS A 68 5.048 -13.515 4.814 1.00 0.00 H new ATOM 0 HB3 LYS A 68 3.376 -14.018 4.664 1.00 0.00 H new ATOM 0 HG2 LYS A 68 5.307 -16.185 5.384 1.00 0.00 H new ATOM 0 HG3 LYS A 68 5.095 -14.936 6.595 1.00 0.00 H new ATOM 0 HD2 LYS A 68 3.094 -15.767 7.224 1.00 0.00 H new ATOM 0 HD3 LYS A 68 2.494 -15.744 5.578 1.00 0.00 H new ATOM 0 HE2 LYS A 68 4.259 -17.994 6.616 1.00 0.00 H new ATOM 0 HE3 LYS A 68 2.517 -18.014 6.805 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 2.847 -19.162 4.865 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 2.499 -17.605 4.282 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 4.106 -18.153 4.333 1.00 0.00 H new