USER MOD reduce.3.24.130724 H: found=0, std=0, add=469, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 383 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 Single : A 1 VAL N :NH3+ 178:sc= -0.378 (180deg=-0.391) USER MOD Single : A 5 TYR OH : rot -19:sc= -0.137 USER MOD Single : A 8 GLN : amide:sc= 0.912 K(o=0.91,f=-1.6) USER MOD Single : A 9 ASN : amide:sc= -0.0221 K(o=-0.022,f=-3.1!) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= 2.68 K(o=2.7,f=-8.2!) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 21 TYR OH : rot 130:sc= 0 USER MOD Single : A 23 ASN : amide:sc= 0.169 K(o=0.17,f=-5.7!) USER MOD Single : A 27 THR OG1 : rot 38:sc= 1.25 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 ASN : amide:sc= 1.2 K(o=1.2,f=0) USER MOD Single : A 32 LYS NZ :NH3+ -149:sc= 0.815 (180deg=-1.5!) USER MOD Single : A 33 SER OG : rot -28:sc= 0.296 USER MOD Single : A 35 SER OG : rot 180:sc= -0.223 USER MOD Single : A 38 TYR OH : rot 86:sc= 0.272 USER MOD Single : A 42 HIS : no HE2:sc= 0.485 K(o=0.49,f=-3.1!) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 LYS NZ :NH3+ 147:sc= 1.17 (180deg=-0.34) USER MOD Single : A 54 ASN : amide:sc= 0.803 K(o=0.8,f=-0.21) USER MOD Single : A 62 LYS NZ :NH3+ -130:sc= 0 (180deg=-0.657) USER MOD Single : A 64 HIS : no HD1:sc= -0.0736 X(o=-0.074,f=-0.12) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -14.608 1.022 5.815 1.00 0.00 N ATOM 2 CA VAL A 1 -13.453 0.329 5.271 1.00 0.00 C ATOM 3 C VAL A 1 -13.415 0.545 3.757 1.00 0.00 C ATOM 4 O VAL A 1 -14.392 1.026 3.179 1.00 0.00 O ATOM 5 CB VAL A 1 -13.494 -1.169 5.627 1.00 0.00 C ATOM 6 CG1 VAL A 1 -13.308 -1.388 7.131 1.00 0.00 C ATOM 7 CG2 VAL A 1 -14.795 -1.841 5.162 1.00 0.00 C ATOM 0 H1 VAL A 1 -14.663 0.854 6.840 1.00 0.00 H new ATOM 0 H2 VAL A 1 -14.517 2.042 5.636 1.00 0.00 H new ATOM 0 H3 VAL A 1 -15.473 0.667 5.359 1.00 0.00 H new ATOM 0 HA VAL A 1 -12.541 0.734 5.710 1.00 0.00 H new ATOM 0 HB VAL A 1 -12.665 -1.635 5.095 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -13.342 -2.455 7.350 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -12.344 -0.984 7.441 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -14.105 -0.881 7.674 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -14.777 -2.896 5.435 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -15.646 -1.356 5.640 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -14.886 -1.748 4.080 1.00 0.00 H new ATOM 17 N ARG A 2 -12.294 0.207 3.120 1.00 0.00 N ATOM 18 CA ARG A 2 -12.080 0.348 1.686 1.00 0.00 C ATOM 19 C ARG A 2 -10.882 -0.507 1.291 1.00 0.00 C ATOM 20 O ARG A 2 -10.180 -1.008 2.160 1.00 0.00 O ATOM 21 CB ARG A 2 -11.837 1.827 1.337 1.00 0.00 C ATOM 22 CG ARG A 2 -10.722 2.447 2.195 1.00 0.00 C ATOM 23 CD ARG A 2 -10.514 3.919 1.823 1.00 0.00 C ATOM 24 NE ARG A 2 -9.998 4.725 2.942 1.00 0.00 N ATOM 25 CZ ARG A 2 -8.716 4.853 3.311 1.00 0.00 C ATOM 26 NH1 ARG A 2 -7.779 3.988 2.921 1.00 0.00 N ATOM 27 NH2 ARG A 2 -8.359 5.885 4.067 1.00 0.00 N ATOM 0 H ARG A 2 -11.487 -0.184 3.606 1.00 0.00 H new ATOM 0 HA ARG A 2 -12.960 0.013 1.136 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -11.573 1.912 0.283 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -12.760 2.389 1.480 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -10.980 2.366 3.251 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -9.794 1.894 2.050 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -9.819 3.982 0.986 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -11.461 4.340 1.484 1.00 0.00 H new ATOM 0 HE ARG A 2 -10.686 5.238 3.492 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -8.029 3.200 2.324 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -6.812 4.114 3.220 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -9.057 6.568 4.360 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -7.387 5.994 4.355 1.00 0.00 H new ATOM 38 N ASP A 3 -10.595 -0.606 -0.005 1.00 0.00 N ATOM 39 CA ASP A 3 -9.312 -1.106 -0.486 1.00 0.00 C ATOM 40 C ASP A 3 -8.571 0.101 -1.037 1.00 0.00 C ATOM 41 O ASP A 3 -9.217 1.056 -1.471 1.00 0.00 O ATOM 42 CB ASP A 3 -9.464 -2.142 -1.606 1.00 0.00 C ATOM 43 CG ASP A 3 -10.284 -3.372 -1.270 1.00 0.00 C ATOM 44 OD1 ASP A 3 -10.443 -3.682 -0.069 1.00 0.00 O ATOM 45 OD2 ASP A 3 -10.629 -4.063 -2.260 1.00 0.00 O ATOM 0 H ASP A 3 -11.243 -0.343 -0.747 1.00 0.00 H new ATOM 0 HA ASP A 3 -8.786 -1.600 0.331 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -9.918 -1.652 -2.467 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -8.469 -2.466 -1.911 1.00 0.00 H new ATOM 49 N ALA A 4 -7.238 0.070 -1.033 1.00 0.00 N ATOM 50 CA ALA A 4 -6.424 1.137 -1.598 1.00 0.00 C ATOM 51 C ALA A 4 -4.962 0.717 -1.562 1.00 0.00 C ATOM 52 O ALA A 4 -4.612 -0.299 -0.965 1.00 0.00 O ATOM 53 CB ALA A 4 -6.604 2.454 -0.825 1.00 0.00 C ATOM 0 H ALA A 4 -6.696 -0.698 -0.637 1.00 0.00 H new ATOM 0 HA ALA A 4 -6.744 1.308 -2.626 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -5.982 3.228 -1.275 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -7.649 2.760 -0.866 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -6.309 2.309 0.214 1.00 0.00 H new ATOM 59 N TYR A 5 -4.097 1.534 -2.158 1.00 0.00 N ATOM 60 CA TYR A 5 -2.671 1.447 -1.925 1.00 0.00 C ATOM 61 C TYR A 5 -2.415 2.054 -0.556 1.00 0.00 C ATOM 62 O TYR A 5 -2.637 3.253 -0.399 1.00 0.00 O ATOM 63 CB TYR A 5 -1.935 2.252 -2.996 1.00 0.00 C ATOM 64 CG TYR A 5 -2.048 1.672 -4.384 1.00 0.00 C ATOM 65 CD1 TYR A 5 -1.235 0.584 -4.740 1.00 0.00 C ATOM 66 CD2 TYR A 5 -3.027 2.144 -5.278 1.00 0.00 C ATOM 67 CE1 TYR A 5 -1.428 -0.064 -5.968 1.00 0.00 C ATOM 68 CE2 TYR A 5 -3.208 1.505 -6.514 1.00 0.00 C ATOM 69 CZ TYR A 5 -2.412 0.400 -6.852 1.00 0.00 C ATOM 70 OH TYR A 5 -2.565 -0.201 -8.057 1.00 0.00 O ATOM 0 H TYR A 5 -4.370 2.268 -2.811 1.00 0.00 H new ATOM 0 HA TYR A 5 -2.321 0.416 -1.966 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -2.327 3.269 -3.005 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -0.881 2.319 -2.726 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -0.461 0.246 -4.067 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -3.637 2.995 -5.014 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -0.821 -0.917 -6.232 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -3.958 1.863 -7.204 1.00 0.00 H new ATOM 0 HH TYR A 5 -1.754 -0.706 -8.276 1.00 0.00 H new ATOM 79 N ILE A 6 -1.981 1.273 0.436 1.00 0.00 N ATOM 80 CA ILE A 6 -1.611 1.867 1.706 1.00 0.00 C ATOM 81 C ILE A 6 -0.471 2.861 1.488 1.00 0.00 C ATOM 82 O ILE A 6 0.407 2.628 0.655 1.00 0.00 O ATOM 83 CB ILE A 6 -1.252 0.781 2.728 1.00 0.00 C ATOM 84 CG1 ILE A 6 -1.150 1.427 4.117 1.00 0.00 C ATOM 85 CG2 ILE A 6 0.038 0.022 2.362 1.00 0.00 C ATOM 86 CD1 ILE A 6 -1.120 0.368 5.210 1.00 0.00 C ATOM 0 H ILE A 6 -1.882 0.259 0.382 1.00 0.00 H new ATOM 0 HA ILE A 6 -2.459 2.414 2.118 1.00 0.00 H new ATOM 0 HB ILE A 6 -2.042 0.030 2.727 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -0.249 2.038 4.173 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -1.998 2.094 4.275 1.00 0.00 H new ATOM 0 HG21 ILE A 6 0.243 -0.734 3.120 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -0.086 -0.461 1.393 1.00 0.00 H new ATOM 0 HG23 ILE A 6 0.871 0.723 2.314 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -1.047 0.852 6.184 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -2.033 -0.225 5.167 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -0.258 -0.282 5.063 1.00 0.00 H new ATOM 97 N ALA A 7 -0.489 3.964 2.235 1.00 0.00 N ATOM 98 CA ALA A 7 0.574 4.953 2.208 1.00 0.00 C ATOM 99 C ALA A 7 1.000 5.301 3.628 1.00 0.00 C ATOM 100 O ALA A 7 0.265 5.056 4.583 1.00 0.00 O ATOM 101 CB ALA A 7 0.108 6.196 1.452 1.00 0.00 C ATOM 0 H ALA A 7 -1.248 4.193 2.877 1.00 0.00 H new ATOM 0 HA ALA A 7 1.438 4.541 1.687 1.00 0.00 H new ATOM 0 HB1 ALA A 7 0.910 6.934 1.436 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -0.155 5.923 0.430 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -0.764 6.619 1.950 1.00 0.00 H new ATOM 107 N GLN A 8 2.192 5.884 3.746 1.00 0.00 N ATOM 108 CA GLN A 8 2.747 6.428 4.973 1.00 0.00 C ATOM 109 C GLN A 8 3.210 7.863 4.714 1.00 0.00 C ATOM 110 O GLN A 8 3.121 8.359 3.586 1.00 0.00 O ATOM 111 CB GLN A 8 3.891 5.527 5.469 1.00 0.00 C ATOM 112 CG GLN A 8 4.913 5.214 4.367 1.00 0.00 C ATOM 113 CD GLN A 8 6.202 4.591 4.891 1.00 0.00 C ATOM 114 OE1 GLN A 8 6.453 4.549 6.092 1.00 0.00 O ATOM 115 NE2 GLN A 8 7.041 4.096 3.987 1.00 0.00 N ATOM 0 H GLN A 8 2.821 5.992 2.950 1.00 0.00 H new ATOM 0 HA GLN A 8 1.992 6.453 5.759 1.00 0.00 H new ATOM 0 HB2 GLN A 8 4.398 6.014 6.302 1.00 0.00 H new ATOM 0 HB3 GLN A 8 3.475 4.594 5.850 1.00 0.00 H new ATOM 0 HG2 GLN A 8 4.459 4.536 3.644 1.00 0.00 H new ATOM 0 HG3 GLN A 8 5.154 6.134 3.834 1.00 0.00 H new ATOM 0 HE21 GLN A 8 6.808 4.144 2.995 1.00 0.00 H new ATOM 0 HE22 GLN A 8 7.918 3.668 4.285 1.00 0.00 H new ATOM 122 N ASN A 9 3.716 8.515 5.764 1.00 0.00 N ATOM 123 CA ASN A 9 4.365 9.818 5.706 1.00 0.00 C ATOM 124 C ASN A 9 5.437 9.817 4.604 1.00 0.00 C ATOM 125 O ASN A 9 6.443 9.132 4.753 1.00 0.00 O ATOM 126 CB ASN A 9 4.982 10.165 7.072 1.00 0.00 C ATOM 127 CG ASN A 9 5.882 9.063 7.628 1.00 0.00 C ATOM 128 OD1 ASN A 9 5.397 7.977 7.934 1.00 0.00 O ATOM 129 ND2 ASN A 9 7.175 9.326 7.791 1.00 0.00 N ATOM 0 H ASN A 9 3.681 8.133 6.709 1.00 0.00 H new ATOM 0 HA ASN A 9 3.623 10.579 5.466 1.00 0.00 H new ATOM 0 HB2 ASN A 9 5.561 11.084 6.978 1.00 0.00 H new ATOM 0 HB3 ASN A 9 4.181 10.364 7.784 1.00 0.00 H new ATOM 0 HD21 ASN A 9 7.795 8.616 8.180 1.00 0.00 H new ATOM 0 HD22 ASN A 9 7.547 10.238 7.527 1.00 0.00 H new ATOM 135 N TYR A 10 5.281 10.541 3.491 1.00 0.00 N ATOM 136 CA TYR A 10 4.144 11.335 3.053 1.00 0.00 C ATOM 137 C TYR A 10 3.784 10.916 1.630 1.00 0.00 C ATOM 138 O TYR A 10 4.467 11.281 0.676 1.00 0.00 O ATOM 139 CB TYR A 10 4.472 12.834 3.153 1.00 0.00 C ATOM 140 CG TYR A 10 3.485 13.600 4.008 1.00 0.00 C ATOM 141 CD1 TYR A 10 2.291 14.077 3.437 1.00 0.00 C ATOM 142 CD2 TYR A 10 3.691 13.710 5.395 1.00 0.00 C ATOM 143 CE1 TYR A 10 1.306 14.659 4.253 1.00 0.00 C ATOM 144 CE2 TYR A 10 2.705 14.293 6.210 1.00 0.00 C ATOM 145 CZ TYR A 10 1.511 14.764 5.638 1.00 0.00 C ATOM 146 OH TYR A 10 0.539 15.307 6.425 1.00 0.00 O ATOM 0 H TYR A 10 6.035 10.585 2.805 1.00 0.00 H new ATOM 0 HA TYR A 10 3.281 11.160 3.696 1.00 0.00 H new ATOM 0 HB2 TYR A 10 5.473 12.954 3.567 1.00 0.00 H new ATOM 0 HB3 TYR A 10 4.488 13.264 2.152 1.00 0.00 H new ATOM 0 HD1 TYR A 10 2.131 13.996 2.372 1.00 0.00 H new ATOM 0 HD2 TYR A 10 4.608 13.346 5.835 1.00 0.00 H new ATOM 0 HE1 TYR A 10 0.390 15.026 3.814 1.00 0.00 H new ATOM 0 HE2 TYR A 10 2.865 14.379 7.275 1.00 0.00 H new ATOM 0 HH TYR A 10 0.836 15.306 7.359 1.00 0.00 H new ATOM 155 N ASN A 11 2.714 10.124 1.517 1.00 0.00 N ATOM 156 CA ASN A 11 2.164 9.554 0.292 1.00 0.00 C ATOM 157 C ASN A 11 3.021 8.404 -0.227 1.00 0.00 C ATOM 158 O ASN A 11 2.875 7.994 -1.378 1.00 0.00 O ATOM 159 CB ASN A 11 2.000 10.596 -0.827 1.00 0.00 C ATOM 160 CG ASN A 11 0.923 10.165 -1.819 1.00 0.00 C ATOM 161 OD1 ASN A 11 -0.068 9.546 -1.451 1.00 0.00 O ATOM 162 ND2 ASN A 11 1.104 10.459 -3.099 1.00 0.00 N ATOM 0 H ASN A 11 2.175 9.848 2.338 1.00 0.00 H new ATOM 0 HA ASN A 11 1.176 9.181 0.563 1.00 0.00 H new ATOM 0 HB2 ASN A 11 1.737 11.561 -0.395 1.00 0.00 H new ATOM 0 HB3 ASN A 11 2.948 10.728 -1.348 1.00 0.00 H new ATOM 0 HD21 ASN A 11 0.413 10.169 -3.791 1.00 0.00 H new ATOM 0 HD22 ASN A 11 1.934 10.975 -3.391 1.00 0.00 H new ATOM 168 N CYS A 12 3.962 7.918 0.580 1.00 0.00 N ATOM 169 CA CYS A 12 4.981 6.999 0.110 1.00 0.00 C ATOM 170 C CYS A 12 4.514 5.586 0.426 1.00 0.00 C ATOM 171 O CYS A 12 3.844 5.375 1.435 1.00 0.00 O ATOM 172 CB CYS A 12 6.320 7.335 0.773 1.00 0.00 C ATOM 173 SG CYS A 12 6.958 9.007 0.458 1.00 0.00 S ATOM 0 H CYS A 12 4.035 8.152 1.570 1.00 0.00 H new ATOM 0 HA CYS A 12 5.132 7.084 -0.966 1.00 0.00 H new ATOM 0 HB2 CYS A 12 6.214 7.203 1.850 1.00 0.00 H new ATOM 0 HB3 CYS A 12 7.063 6.613 0.435 1.00 0.00 H new ATOM 177 N VAL A 13 4.839 4.624 -0.441 1.00 0.00 N ATOM 178 CA VAL A 13 4.573 3.219 -0.166 1.00 0.00 C ATOM 179 C VAL A 13 5.529 2.724 0.921 1.00 0.00 C ATOM 180 O VAL A 13 6.440 3.445 1.335 1.00 0.00 O ATOM 181 CB VAL A 13 4.706 2.373 -1.450 1.00 0.00 C ATOM 182 CG1 VAL A 13 3.664 2.787 -2.491 1.00 0.00 C ATOM 183 CG2 VAL A 13 6.111 2.435 -2.071 1.00 0.00 C ATOM 0 H VAL A 13 5.288 4.798 -1.340 1.00 0.00 H new ATOM 0 HA VAL A 13 3.548 3.112 0.190 1.00 0.00 H new ATOM 0 HB VAL A 13 4.530 1.341 -1.147 1.00 0.00 H new ATOM 0 HG11 VAL A 13 3.780 2.175 -3.385 1.00 0.00 H new ATOM 0 HG12 VAL A 13 2.664 2.645 -2.081 1.00 0.00 H new ATOM 0 HG13 VAL A 13 3.804 3.837 -2.749 1.00 0.00 H new ATOM 0 HG21 VAL A 13 6.139 1.820 -2.970 1.00 0.00 H new ATOM 0 HG22 VAL A 13 6.349 3.467 -2.330 1.00 0.00 H new ATOM 0 HG23 VAL A 13 6.843 2.063 -1.354 1.00 0.00 H new ATOM 193 N TYR A 14 5.357 1.469 1.333 1.00 0.00 N ATOM 194 CA TYR A 14 6.412 0.696 1.961 1.00 0.00 C ATOM 195 C TYR A 14 7.084 -0.110 0.853 1.00 0.00 C ATOM 196 O TYR A 14 6.405 -0.592 -0.054 1.00 0.00 O ATOM 197 CB TYR A 14 5.818 -0.213 3.035 1.00 0.00 C ATOM 198 CG TYR A 14 5.171 0.557 4.165 1.00 0.00 C ATOM 199 CD1 TYR A 14 5.955 1.019 5.239 1.00 0.00 C ATOM 200 CD2 TYR A 14 3.785 0.797 4.156 1.00 0.00 C ATOM 201 CE1 TYR A 14 5.345 1.663 6.328 1.00 0.00 C ATOM 202 CE2 TYR A 14 3.178 1.447 5.243 1.00 0.00 C ATOM 203 CZ TYR A 14 3.957 1.874 6.331 1.00 0.00 C ATOM 204 OH TYR A 14 3.359 2.472 7.399 1.00 0.00 O ATOM 0 H TYR A 14 4.476 0.963 1.237 1.00 0.00 H new ATOM 0 HA TYR A 14 7.144 1.336 2.455 1.00 0.00 H new ATOM 0 HB2 TYR A 14 5.078 -0.870 2.579 1.00 0.00 H new ATOM 0 HB3 TYR A 14 6.604 -0.851 3.440 1.00 0.00 H new ATOM 0 HD1 TYR A 14 7.026 0.878 5.226 1.00 0.00 H new ATOM 0 HD2 TYR A 14 3.188 0.481 3.313 1.00 0.00 H new ATOM 0 HE1 TYR A 14 5.944 1.996 7.163 1.00 0.00 H new ATOM 0 HE2 TYR A 14 2.112 1.619 5.242 1.00 0.00 H new ATOM 0 HH TYR A 14 2.395 2.542 7.237 1.00 0.00 H new ATOM 213 N HIS A 15 8.411 -0.212 0.891 1.00 0.00 N ATOM 214 CA HIS A 15 9.170 -0.863 -0.163 1.00 0.00 C ATOM 215 C HIS A 15 8.817 -2.351 -0.213 1.00 0.00 C ATOM 216 O HIS A 15 8.983 -3.057 0.778 1.00 0.00 O ATOM 217 CB HIS A 15 10.668 -0.635 0.071 1.00 0.00 C ATOM 218 CG HIS A 15 11.025 0.827 0.178 1.00 0.00 C ATOM 219 ND1 HIS A 15 11.497 1.468 1.302 1.00 0.00 N ATOM 220 CD2 HIS A 15 10.832 1.778 -0.789 1.00 0.00 C ATOM 221 CE1 HIS A 15 11.593 2.777 1.010 1.00 0.00 C ATOM 222 NE2 HIS A 15 11.197 3.016 -0.251 1.00 0.00 N ATOM 0 H HIS A 15 8.984 0.154 1.652 1.00 0.00 H new ATOM 0 HA HIS A 15 8.914 -0.433 -1.131 1.00 0.00 H new ATOM 0 HB2 HIS A 15 10.971 -1.146 0.985 1.00 0.00 H new ATOM 0 HB3 HIS A 15 11.232 -1.083 -0.747 1.00 0.00 H new ATOM 0 HD2 HIS A 15 10.464 1.603 -1.789 1.00 0.00 H new ATOM 0 HE1 HIS A 15 11.942 3.534 1.697 1.00 0.00 H new ATOM 0 HE2 HIS A 15 11.168 3.920 -0.722 1.00 0.00 H new ATOM 229 N CYS A 16 8.319 -2.822 -1.360 1.00 0.00 N ATOM 230 CA CYS A 16 7.910 -4.208 -1.552 1.00 0.00 C ATOM 231 C CYS A 16 9.104 -5.160 -1.433 1.00 0.00 C ATOM 232 O CYS A 16 9.672 -5.589 -2.435 1.00 0.00 O ATOM 233 CB CYS A 16 7.259 -4.384 -2.927 1.00 0.00 C ATOM 234 SG CYS A 16 6.794 -6.102 -3.273 1.00 0.00 S ATOM 0 H CYS A 16 8.189 -2.241 -2.188 1.00 0.00 H new ATOM 0 HA CYS A 16 7.190 -4.451 -0.771 1.00 0.00 H new ATOM 0 HB2 CYS A 16 6.372 -3.754 -2.987 1.00 0.00 H new ATOM 0 HB3 CYS A 16 7.948 -4.037 -3.697 1.00 0.00 H new ATOM 238 N ALA A 17 9.474 -5.522 -0.204 1.00 0.00 N ATOM 239 CA ALA A 17 10.388 -6.632 0.026 1.00 0.00 C ATOM 240 C ALA A 17 9.790 -7.913 -0.566 1.00 0.00 C ATOM 241 O ALA A 17 10.510 -8.735 -1.133 1.00 0.00 O ATOM 242 CB ALA A 17 10.670 -6.784 1.522 1.00 0.00 C ATOM 0 H ALA A 17 9.152 -5.059 0.646 1.00 0.00 H new ATOM 0 HA ALA A 17 11.339 -6.435 -0.469 1.00 0.00 H new ATOM 0 HB1 ALA A 17 11.355 -7.617 1.680 1.00 0.00 H new ATOM 0 HB2 ALA A 17 11.120 -5.867 1.902 1.00 0.00 H new ATOM 0 HB3 ALA A 17 9.736 -6.976 2.051 1.00 0.00 H new ATOM 248 N ARG A 18 8.466 -8.064 -0.442 1.00 0.00 N ATOM 249 CA ARG A 18 7.673 -9.110 -1.064 1.00 0.00 C ATOM 250 C ARG A 18 6.199 -8.710 -0.994 1.00 0.00 C ATOM 251 O ARG A 18 5.823 -7.831 -0.212 1.00 0.00 O ATOM 252 CB ARG A 18 7.912 -10.465 -0.367 1.00 0.00 C ATOM 253 CG ARG A 18 8.198 -11.610 -1.350 1.00 0.00 C ATOM 254 CD ARG A 18 9.579 -11.450 -1.989 1.00 0.00 C ATOM 255 NE ARG A 18 9.926 -12.597 -2.837 1.00 0.00 N ATOM 256 CZ ARG A 18 11.078 -12.691 -3.516 1.00 0.00 C ATOM 257 NH1 ARG A 18 11.970 -11.696 -3.439 1.00 0.00 N ATOM 258 NH2 ARG A 18 11.331 -13.771 -4.263 1.00 0.00 N ATOM 0 H ARG A 18 7.901 -7.428 0.121 1.00 0.00 H new ATOM 0 HA ARG A 18 7.969 -9.226 -2.106 1.00 0.00 H new ATOM 0 HB2 ARG A 18 8.751 -10.369 0.322 1.00 0.00 H new ATOM 0 HB3 ARG A 18 7.036 -10.718 0.230 1.00 0.00 H new ATOM 0 HG2 ARG A 18 8.143 -12.565 -0.828 1.00 0.00 H new ATOM 0 HG3 ARG A 18 7.433 -11.627 -2.127 1.00 0.00 H new ATOM 0 HD2 ARG A 18 9.599 -10.538 -2.586 1.00 0.00 H new ATOM 0 HD3 ARG A 18 10.330 -11.336 -1.207 1.00 0.00 H new ATOM 0 HE ARG A 18 9.256 -13.362 -2.914 1.00 0.00 H new ATOM 0 HH11 ARG A 18 11.770 -10.875 -2.867 1.00 0.00 H new ATOM 0 HH12 ARG A 18 12.849 -11.759 -3.952 1.00 0.00 H new ATOM 0 HH21 ARG A 18 10.647 -14.525 -4.317 1.00 0.00 H new ATOM 0 HH22 ARG A 18 12.208 -13.840 -4.779 1.00 0.00 H new ATOM 269 N ASP A 19 5.371 -9.402 -1.776 1.00 0.00 N ATOM 270 CA ASP A 19 3.925 -9.394 -1.660 1.00 0.00 C ATOM 271 C ASP A 19 3.544 -9.808 -0.243 1.00 0.00 C ATOM 272 O ASP A 19 2.770 -9.120 0.412 1.00 0.00 O ATOM 273 CB ASP A 19 3.324 -10.330 -2.724 1.00 0.00 C ATOM 274 CG ASP A 19 3.789 -11.780 -2.602 1.00 0.00 C ATOM 275 OD1 ASP A 19 4.919 -11.974 -2.092 1.00 0.00 O ATOM 276 OD2 ASP A 19 3.007 -12.662 -3.008 1.00 0.00 O ATOM 0 H ASP A 19 5.706 -10.001 -2.530 1.00 0.00 H new ATOM 0 HA ASP A 19 3.523 -8.397 -1.838 1.00 0.00 H new ATOM 0 HB2 ASP A 19 2.237 -10.299 -2.649 1.00 0.00 H new ATOM 0 HB3 ASP A 19 3.586 -9.956 -3.714 1.00 0.00 H new ATOM 280 N ALA A 20 4.135 -10.899 0.249 1.00 0.00 N ATOM 281 CA ALA A 20 3.916 -11.394 1.599 1.00 0.00 C ATOM 282 C ALA A 20 4.262 -10.335 2.649 1.00 0.00 C ATOM 283 O ALA A 20 3.484 -10.112 3.572 1.00 0.00 O ATOM 284 CB ALA A 20 4.717 -12.679 1.814 1.00 0.00 C ATOM 0 H ALA A 20 4.787 -11.467 -0.291 1.00 0.00 H new ATOM 0 HA ALA A 20 2.856 -11.620 1.719 1.00 0.00 H new ATOM 0 HB1 ALA A 20 4.550 -13.047 2.827 1.00 0.00 H new ATOM 0 HB2 ALA A 20 4.394 -13.433 1.096 1.00 0.00 H new ATOM 0 HB3 ALA A 20 5.778 -12.474 1.673 1.00 0.00 H new ATOM 290 N TYR A 21 5.408 -9.664 2.503 1.00 0.00 N ATOM 291 CA TYR A 21 5.797 -8.568 3.383 1.00 0.00 C ATOM 292 C TYR A 21 4.715 -7.489 3.379 1.00 0.00 C ATOM 293 O TYR A 21 4.254 -7.051 4.431 1.00 0.00 O ATOM 294 CB TYR A 21 7.144 -7.989 2.932 1.00 0.00 C ATOM 295 CG TYR A 21 7.424 -6.584 3.432 1.00 0.00 C ATOM 296 CD1 TYR A 21 7.860 -6.379 4.753 1.00 0.00 C ATOM 297 CD2 TYR A 21 7.138 -5.476 2.611 1.00 0.00 C ATOM 298 CE1 TYR A 21 8.038 -5.072 5.241 1.00 0.00 C ATOM 299 CE2 TYR A 21 7.269 -4.172 3.114 1.00 0.00 C ATOM 300 CZ TYR A 21 7.737 -3.969 4.423 1.00 0.00 C ATOM 301 OH TYR A 21 7.897 -2.701 4.897 1.00 0.00 O ATOM 0 H TYR A 21 6.089 -9.868 1.771 1.00 0.00 H new ATOM 0 HA TYR A 21 5.906 -8.943 4.400 1.00 0.00 H new ATOM 0 HB2 TYR A 21 7.941 -8.649 3.274 1.00 0.00 H new ATOM 0 HB3 TYR A 21 7.178 -7.987 1.843 1.00 0.00 H new ATOM 0 HD1 TYR A 21 8.058 -7.226 5.393 1.00 0.00 H new ATOM 0 HD2 TYR A 21 6.817 -5.630 1.591 1.00 0.00 H new ATOM 0 HE1 TYR A 21 8.406 -4.916 6.244 1.00 0.00 H new ATOM 0 HE2 TYR A 21 7.010 -3.326 2.495 1.00 0.00 H new ATOM 0 HH TYR A 21 8.415 -2.174 4.253 1.00 0.00 H new ATOM 310 N CYS A 22 4.312 -7.036 2.192 1.00 0.00 N ATOM 311 CA CYS A 22 3.284 -6.007 2.130 1.00 0.00 C ATOM 312 C CYS A 22 1.966 -6.511 2.726 1.00 0.00 C ATOM 313 O CYS A 22 1.317 -5.767 3.448 1.00 0.00 O ATOM 314 CB CYS A 22 3.146 -5.412 0.724 1.00 0.00 C ATOM 315 SG CYS A 22 4.143 -3.911 0.498 1.00 0.00 S ATOM 0 H CYS A 22 4.669 -7.354 1.291 1.00 0.00 H new ATOM 0 HA CYS A 22 3.599 -5.172 2.756 1.00 0.00 H new ATOM 0 HB2 CYS A 22 3.446 -6.157 -0.013 1.00 0.00 H new ATOM 0 HB3 CYS A 22 2.098 -5.180 0.533 1.00 0.00 H new ATOM 319 N ASN A 23 1.581 -7.769 2.492 1.00 0.00 N ATOM 320 CA ASN A 23 0.400 -8.384 3.097 1.00 0.00 C ATOM 321 C ASN A 23 0.488 -8.350 4.625 1.00 0.00 C ATOM 322 O ASN A 23 -0.446 -7.907 5.288 1.00 0.00 O ATOM 323 CB ASN A 23 0.248 -9.817 2.578 1.00 0.00 C ATOM 324 CG ASN A 23 -1.002 -10.493 3.117 1.00 0.00 C ATOM 325 OD1 ASN A 23 -2.006 -10.570 2.419 1.00 0.00 O ATOM 326 ND2 ASN A 23 -0.971 -10.990 4.350 1.00 0.00 N ATOM 0 H ASN A 23 2.089 -8.396 1.868 1.00 0.00 H new ATOM 0 HA ASN A 23 -0.485 -7.814 2.813 1.00 0.00 H new ATOM 0 HB2 ASN A 23 0.212 -9.805 1.489 1.00 0.00 H new ATOM 0 HB3 ASN A 23 1.125 -10.399 2.861 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -1.796 -11.449 4.736 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -0.122 -10.912 4.910 1.00 0.00 H new ATOM 332 N GLU A 24 1.609 -8.814 5.185 1.00 0.00 N ATOM 333 CA GLU A 24 1.904 -8.762 6.606 1.00 0.00 C ATOM 334 C GLU A 24 1.665 -7.343 7.132 1.00 0.00 C ATOM 335 O GLU A 24 0.953 -7.141 8.117 1.00 0.00 O ATOM 336 CB GLU A 24 3.351 -9.236 6.811 1.00 0.00 C ATOM 337 CG GLU A 24 3.875 -8.961 8.221 1.00 0.00 C ATOM 338 CD GLU A 24 5.286 -9.503 8.421 1.00 0.00 C ATOM 339 OE1 GLU A 24 6.067 -9.435 7.447 1.00 0.00 O ATOM 340 OE2 GLU A 24 5.557 -9.958 9.552 1.00 0.00 O ATOM 0 H GLU A 24 2.354 -9.248 4.639 1.00 0.00 H new ATOM 0 HA GLU A 24 1.245 -9.420 7.173 1.00 0.00 H new ATOM 0 HB2 GLU A 24 3.409 -10.306 6.610 1.00 0.00 H new ATOM 0 HB3 GLU A 24 3.996 -8.740 6.086 1.00 0.00 H new ATOM 0 HG2 GLU A 24 3.869 -7.887 8.407 1.00 0.00 H new ATOM 0 HG3 GLU A 24 3.205 -9.415 8.952 1.00 0.00 H new ATOM 345 N LEU A 25 2.241 -6.349 6.457 1.00 0.00 N ATOM 346 CA LEU A 25 2.064 -4.954 6.822 1.00 0.00 C ATOM 347 C LEU A 25 0.581 -4.575 6.819 1.00 0.00 C ATOM 348 O LEU A 25 0.102 -3.965 7.776 1.00 0.00 O ATOM 349 CB LEU A 25 2.914 -4.060 5.907 1.00 0.00 C ATOM 350 CG LEU A 25 3.026 -2.630 6.449 1.00 0.00 C ATOM 351 CD1 LEU A 25 4.392 -2.057 6.072 1.00 0.00 C ATOM 352 CD2 LEU A 25 1.937 -1.719 5.874 1.00 0.00 C ATOM 0 H LEU A 25 2.841 -6.493 5.645 1.00 0.00 H new ATOM 0 HA LEU A 25 2.417 -4.797 7.841 1.00 0.00 H new ATOM 0 HB2 LEU A 25 3.911 -4.489 5.805 1.00 0.00 H new ATOM 0 HB3 LEU A 25 2.473 -4.037 4.910 1.00 0.00 H new ATOM 0 HG LEU A 25 2.904 -2.671 7.531 1.00 0.00 H new ATOM 0 HD11 LEU A 25 4.478 -1.040 6.455 1.00 0.00 H new ATOM 0 HD12 LEU A 25 5.178 -2.675 6.505 1.00 0.00 H new ATOM 0 HD13 LEU A 25 4.495 -2.046 4.987 1.00 0.00 H new ATOM 0 HD21 LEU A 25 2.050 -0.715 6.282 1.00 0.00 H new ATOM 0 HD22 LEU A 25 2.029 -1.682 4.789 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.956 -2.111 6.142 1.00 0.00 H new ATOM 363 N CYS A 26 -0.151 -4.934 5.761 1.00 0.00 N ATOM 364 CA CYS A 26 -1.581 -4.676 5.642 1.00 0.00 C ATOM 365 C CYS A 26 -2.280 -5.178 6.903 1.00 0.00 C ATOM 366 O CYS A 26 -2.928 -4.391 7.587 1.00 0.00 O ATOM 367 CB CYS A 26 -2.185 -5.317 4.381 1.00 0.00 C ATOM 368 SG CYS A 26 -1.530 -4.800 2.776 1.00 0.00 S ATOM 0 H CYS A 26 0.242 -5.418 4.954 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.733 -3.601 5.540 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -2.060 -6.397 4.462 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -3.257 -5.119 4.385 1.00 0.00 H new ATOM 372 N THR A 27 -2.095 -6.451 7.264 1.00 0.00 N ATOM 373 CA THR A 27 -2.674 -7.003 8.484 1.00 0.00 C ATOM 374 C THR A 27 -2.251 -6.215 9.726 1.00 0.00 C ATOM 375 O THR A 27 -3.095 -5.893 10.563 1.00 0.00 O ATOM 376 CB THR A 27 -2.414 -8.514 8.571 1.00 0.00 C ATOM 377 OG1 THR A 27 -1.121 -8.853 8.119 1.00 0.00 O ATOM 378 CG2 THR A 27 -3.397 -9.266 7.668 1.00 0.00 C ATOM 0 H THR A 27 -1.545 -7.119 6.723 1.00 0.00 H new ATOM 0 HA THR A 27 -3.757 -6.886 8.443 1.00 0.00 H new ATOM 0 HB THR A 27 -2.528 -8.788 9.620 1.00 0.00 H new ATOM 0 HG1 THR A 27 -0.486 -8.160 8.396 1.00 0.00 H new ATOM 0 HG21 THR A 27 -3.206 -10.337 7.735 1.00 0.00 H new ATOM 0 HG22 THR A 27 -4.418 -9.058 7.989 1.00 0.00 H new ATOM 0 HG23 THR A 27 -3.267 -8.938 6.637 1.00 0.00 H new ATOM 386 N LYS A 28 -0.976 -5.833 9.831 1.00 0.00 N ATOM 387 CA LYS A 28 -0.512 -5.004 10.936 1.00 0.00 C ATOM 388 C LYS A 28 -1.293 -3.686 11.006 1.00 0.00 C ATOM 389 O LYS A 28 -1.490 -3.145 12.091 1.00 0.00 O ATOM 390 CB LYS A 28 0.995 -4.728 10.818 1.00 0.00 C ATOM 391 CG LYS A 28 1.596 -4.531 12.218 1.00 0.00 C ATOM 392 CD LYS A 28 2.957 -3.825 12.180 1.00 0.00 C ATOM 393 CE LYS A 28 2.782 -2.311 11.976 1.00 0.00 C ATOM 394 NZ LYS A 28 4.069 -1.590 12.025 1.00 0.00 N ATOM 0 H LYS A 28 -0.249 -6.087 9.162 1.00 0.00 H new ATOM 0 HA LYS A 28 -0.691 -5.554 11.860 1.00 0.00 H new ATOM 0 HB2 LYS A 28 1.488 -5.559 10.313 1.00 0.00 H new ATOM 0 HB3 LYS A 28 1.165 -3.839 10.210 1.00 0.00 H new ATOM 0 HG2 LYS A 28 0.905 -3.948 12.827 1.00 0.00 H new ATOM 0 HG3 LYS A 28 1.707 -5.501 12.702 1.00 0.00 H new ATOM 0 HD2 LYS A 28 3.494 -4.011 13.110 1.00 0.00 H new ATOM 0 HD3 LYS A 28 3.563 -4.237 11.373 1.00 0.00 H new ATOM 0 HE2 LYS A 28 2.302 -2.129 11.015 1.00 0.00 H new ATOM 0 HE3 LYS A 28 2.117 -1.917 12.745 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 3.903 -0.573 11.883 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 4.517 -1.741 12.951 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 4.695 -1.947 11.275 1.00 0.00 H new ATOM 404 N ASN A 29 -1.718 -3.163 9.850 1.00 0.00 N ATOM 405 CA ASN A 29 -2.484 -1.925 9.739 1.00 0.00 C ATOM 406 C ASN A 29 -3.983 -2.212 9.580 1.00 0.00 C ATOM 407 O ASN A 29 -4.728 -1.354 9.111 1.00 0.00 O ATOM 408 CB ASN A 29 -1.939 -1.079 8.577 1.00 0.00 C ATOM 409 CG ASN A 29 -0.543 -0.534 8.869 1.00 0.00 C ATOM 410 OD1 ASN A 29 -0.377 0.634 9.204 1.00 0.00 O ATOM 411 ND2 ASN A 29 0.487 -1.366 8.743 1.00 0.00 N ATOM 0 H ASN A 29 -1.533 -3.602 8.948 1.00 0.00 H new ATOM 0 HA ASN A 29 -2.369 -1.355 10.661 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -1.909 -1.684 7.671 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -2.619 -0.249 8.383 1.00 0.00 H new ATOM 0 HD21 ASN A 29 1.435 -1.036 8.926 1.00 0.00 H new ATOM 0 HD22 ASN A 29 0.329 -2.334 8.463 1.00 0.00 H new ATOM 417 N GLY A 30 -4.448 -3.397 9.995 1.00 0.00 N ATOM 418 CA GLY A 30 -5.868 -3.719 10.041 1.00 0.00 C ATOM 419 C GLY A 30 -6.532 -3.739 8.663 1.00 0.00 C ATOM 420 O GLY A 30 -7.706 -3.404 8.549 1.00 0.00 O ATOM 0 H GLY A 30 -3.844 -4.157 10.308 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -5.997 -4.693 10.512 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -6.378 -2.990 10.671 1.00 0.00 H new ATOM 424 N ALA A 31 -5.796 -4.174 7.637 1.00 0.00 N ATOM 425 CA ALA A 31 -6.316 -4.545 6.325 1.00 0.00 C ATOM 426 C ALA A 31 -6.214 -6.061 6.205 1.00 0.00 C ATOM 427 O ALA A 31 -5.290 -6.652 6.750 1.00 0.00 O ATOM 428 CB ALA A 31 -5.505 -3.849 5.231 1.00 0.00 C ATOM 0 H ALA A 31 -4.784 -4.280 7.703 1.00 0.00 H new ATOM 0 HA ALA A 31 -7.354 -4.234 6.211 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -5.897 -4.129 4.253 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -5.578 -2.769 5.355 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -4.461 -4.152 5.304 1.00 0.00 H new ATOM 434 N LYS A 32 -7.155 -6.720 5.528 1.00 0.00 N ATOM 435 CA LYS A 32 -7.257 -8.170 5.637 1.00 0.00 C ATOM 436 C LYS A 32 -6.084 -8.880 4.955 1.00 0.00 C ATOM 437 O LYS A 32 -5.689 -9.968 5.375 1.00 0.00 O ATOM 438 CB LYS A 32 -8.632 -8.677 5.174 1.00 0.00 C ATOM 439 CG LYS A 32 -8.904 -8.524 3.669 1.00 0.00 C ATOM 440 CD LYS A 32 -10.117 -9.344 3.191 1.00 0.00 C ATOM 441 CE LYS A 32 -11.507 -8.735 3.441 1.00 0.00 C ATOM 442 NZ LYS A 32 -11.820 -8.514 4.868 1.00 0.00 N ATOM 0 H LYS A 32 -7.841 -6.283 4.913 1.00 0.00 H new ATOM 0 HA LYS A 32 -7.182 -8.429 6.693 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -8.723 -9.730 5.440 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -9.405 -8.141 5.725 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -9.071 -7.471 3.441 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -8.020 -8.835 3.112 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -10.009 -9.517 2.120 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -10.081 -10.319 3.677 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -11.575 -7.784 2.913 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -12.263 -9.393 3.012 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -12.844 -8.617 5.019 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -11.312 -9.213 5.447 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -11.525 -7.556 5.144 1.00 0.00 H new ATOM 452 N SER A 33 -5.555 -8.301 3.873 1.00 0.00 N ATOM 453 CA SER A 33 -4.522 -8.905 3.041 1.00 0.00 C ATOM 454 C SER A 33 -3.935 -7.815 2.151 1.00 0.00 C ATOM 455 O SER A 33 -4.464 -6.703 2.138 1.00 0.00 O ATOM 456 CB SER A 33 -5.136 -10.009 2.154 1.00 0.00 C ATOM 457 OG SER A 33 -5.996 -10.874 2.870 1.00 0.00 O ATOM 0 H SER A 33 -5.843 -7.378 3.548 1.00 0.00 H new ATOM 0 HA SER A 33 -3.750 -9.348 3.670 1.00 0.00 H new ATOM 0 HB2 SER A 33 -5.691 -9.546 1.338 1.00 0.00 H new ATOM 0 HB3 SER A 33 -4.334 -10.593 1.703 1.00 0.00 H new ATOM 0 HG SER A 33 -5.718 -10.908 3.809 1.00 0.00 H new ATOM 462 N GLY A 34 -2.905 -8.132 1.365 1.00 0.00 N ATOM 463 CA GLY A 34 -2.464 -7.268 0.283 1.00 0.00 C ATOM 464 C GLY A 34 -1.545 -8.019 -0.665 1.00 0.00 C ATOM 465 O GLY A 34 -1.294 -9.208 -0.469 1.00 0.00 O ATOM 0 H GLY A 34 -2.361 -8.989 1.464 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -3.329 -6.891 -0.263 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -1.943 -6.402 0.692 1.00 0.00 H new ATOM 469 N SER A 35 -1.054 -7.335 -1.699 1.00 0.00 N ATOM 470 CA SER A 35 -0.127 -7.897 -2.672 1.00 0.00 C ATOM 471 C SER A 35 0.624 -6.756 -3.356 1.00 0.00 C ATOM 472 O SER A 35 0.151 -5.618 -3.340 1.00 0.00 O ATOM 473 CB SER A 35 -0.884 -8.732 -3.716 1.00 0.00 C ATOM 474 OG SER A 35 -1.724 -9.696 -3.110 1.00 0.00 O ATOM 0 H SER A 35 -1.295 -6.361 -1.884 1.00 0.00 H new ATOM 0 HA SER A 35 0.581 -8.551 -2.162 1.00 0.00 H new ATOM 0 HB2 SER A 35 -1.482 -8.072 -4.344 1.00 0.00 H new ATOM 0 HB3 SER A 35 -0.169 -9.232 -4.369 1.00 0.00 H new ATOM 0 HG SER A 35 -2.190 -10.207 -3.805 1.00 0.00 H new ATOM 479 N CYS A 36 1.772 -7.062 -3.971 1.00 0.00 N ATOM 480 CA CYS A 36 2.536 -6.100 -4.757 1.00 0.00 C ATOM 481 C CYS A 36 2.181 -6.240 -6.240 1.00 0.00 C ATOM 482 O CYS A 36 2.796 -7.072 -6.908 1.00 0.00 O ATOM 483 CB CYS A 36 4.053 -6.305 -4.594 1.00 0.00 C ATOM 484 SG CYS A 36 4.746 -6.148 -2.937 1.00 0.00 S ATOM 0 H CYS A 36 2.195 -7.989 -3.934 1.00 0.00 H new ATOM 0 HA CYS A 36 2.278 -5.106 -4.393 1.00 0.00 H new ATOM 0 HB2 CYS A 36 4.299 -7.299 -4.968 1.00 0.00 H new ATOM 0 HB3 CYS A 36 4.560 -5.587 -5.239 1.00 0.00 H new ATOM 488 N PRO A 37 1.249 -5.458 -6.814 1.00 0.00 N ATOM 489 CA PRO A 37 1.244 -5.288 -8.258 1.00 0.00 C ATOM 490 C PRO A 37 2.611 -4.710 -8.638 1.00 0.00 C ATOM 491 O PRO A 37 3.064 -3.765 -7.996 1.00 0.00 O ATOM 492 CB PRO A 37 0.092 -4.330 -8.569 1.00 0.00 C ATOM 493 CG PRO A 37 -0.060 -3.525 -7.280 1.00 0.00 C ATOM 494 CD PRO A 37 0.323 -4.526 -6.188 1.00 0.00 C ATOM 0 HA PRO A 37 1.095 -6.209 -8.821 1.00 0.00 H new ATOM 0 HB2 PRO A 37 0.323 -3.687 -9.419 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -0.823 -4.869 -8.816 1.00 0.00 H new ATOM 0 HG2 PRO A 37 0.593 -2.653 -7.272 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -1.079 -3.161 -7.152 1.00 0.00 H new ATOM 0 HD2 PRO A 37 0.788 -4.022 -5.341 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -0.557 -5.045 -5.807 1.00 0.00 H new ATOM 499 N TYR A 38 3.294 -5.339 -9.603 1.00 0.00 N ATOM 500 CA TYR A 38 4.707 -5.101 -9.900 1.00 0.00 C ATOM 501 C TYR A 38 4.891 -4.623 -11.344 1.00 0.00 C ATOM 502 O TYR A 38 5.631 -3.676 -11.612 1.00 0.00 O ATOM 503 CB TYR A 38 5.509 -6.375 -9.585 1.00 0.00 C ATOM 504 CG TYR A 38 6.863 -6.125 -8.943 1.00 0.00 C ATOM 505 CD1 TYR A 38 7.822 -5.323 -9.591 1.00 0.00 C ATOM 506 CD2 TYR A 38 7.146 -6.655 -7.669 1.00 0.00 C ATOM 507 CE1 TYR A 38 9.048 -5.040 -8.964 1.00 0.00 C ATOM 508 CE2 TYR A 38 8.390 -6.409 -7.063 1.00 0.00 C ATOM 509 CZ TYR A 38 9.338 -5.600 -7.708 1.00 0.00 C ATOM 510 OH TYR A 38 10.531 -5.344 -7.101 1.00 0.00 O ATOM 0 H TYR A 38 2.869 -6.041 -10.209 1.00 0.00 H new ATOM 0 HA TYR A 38 5.090 -4.299 -9.269 1.00 0.00 H new ATOM 0 HB2 TYR A 38 4.918 -7.007 -8.922 1.00 0.00 H new ATOM 0 HB3 TYR A 38 5.657 -6.934 -10.509 1.00 0.00 H new ATOM 0 HD1 TYR A 38 7.615 -4.924 -10.573 1.00 0.00 H new ATOM 0 HD2 TYR A 38 6.406 -7.252 -7.157 1.00 0.00 H new ATOM 0 HE1 TYR A 38 9.766 -4.393 -9.447 1.00 0.00 H new ATOM 0 HE2 TYR A 38 8.616 -6.843 -6.100 1.00 0.00 H new ATOM 0 HH TYR A 38 10.468 -4.506 -6.596 1.00 0.00 H new ATOM 519 N LEU A 39 4.197 -5.277 -12.280 1.00 0.00 N ATOM 520 CA LEU A 39 3.993 -4.787 -13.634 1.00 0.00 C ATOM 521 C LEU A 39 2.488 -4.783 -13.900 1.00 0.00 C ATOM 522 O LEU A 39 2.019 -5.443 -14.822 1.00 0.00 O ATOM 523 CB LEU A 39 4.753 -5.647 -14.661 1.00 0.00 C ATOM 524 CG LEU A 39 6.283 -5.604 -14.495 1.00 0.00 C ATOM 525 CD1 LEU A 39 6.797 -6.788 -13.667 1.00 0.00 C ATOM 526 CD2 LEU A 39 6.962 -5.640 -15.869 1.00 0.00 C ATOM 0 H LEU A 39 3.755 -6.180 -12.108 1.00 0.00 H new ATOM 0 HA LEU A 39 4.390 -3.777 -13.736 1.00 0.00 H new ATOM 0 HB2 LEU A 39 4.416 -6.680 -14.576 1.00 0.00 H new ATOM 0 HB3 LEU A 39 4.496 -5.310 -15.665 1.00 0.00 H new ATOM 0 HG LEU A 39 6.525 -4.678 -13.973 1.00 0.00 H new ATOM 0 HD11 LEU A 39 7.881 -6.722 -13.572 1.00 0.00 H new ATOM 0 HD12 LEU A 39 6.344 -6.763 -12.676 1.00 0.00 H new ATOM 0 HD13 LEU A 39 6.532 -7.721 -14.164 1.00 0.00 H new ATOM 0 HD21 LEU A 39 8.044 -5.609 -15.741 1.00 0.00 H new ATOM 0 HD22 LEU A 39 6.684 -6.557 -16.388 1.00 0.00 H new ATOM 0 HD23 LEU A 39 6.641 -4.779 -16.456 1.00 0.00 H new ATOM 537 N GLY A 40 1.729 -4.066 -13.065 1.00 0.00 N ATOM 538 CA GLY A 40 0.275 -4.071 -13.131 1.00 0.00 C ATOM 539 C GLY A 40 -0.307 -2.752 -12.634 1.00 0.00 C ATOM 540 O GLY A 40 0.053 -1.681 -13.122 1.00 0.00 O ATOM 0 H GLY A 40 2.109 -3.470 -12.329 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -0.044 -4.247 -14.158 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -0.116 -4.893 -12.530 1.00 0.00 H new ATOM 544 N GLU A 41 -1.232 -2.826 -11.681 1.00 0.00 N ATOM 545 CA GLU A 41 -1.989 -1.691 -11.195 1.00 0.00 C ATOM 546 C GLU A 41 -1.060 -0.690 -10.511 1.00 0.00 C ATOM 547 O GLU A 41 -0.398 -1.026 -9.530 1.00 0.00 O ATOM 548 CB GLU A 41 -3.097 -2.175 -10.250 1.00 0.00 C ATOM 549 CG GLU A 41 -3.951 -3.276 -10.887 1.00 0.00 C ATOM 550 CD GLU A 41 -3.507 -4.671 -10.451 1.00 0.00 C ATOM 551 OE1 GLU A 41 -2.428 -5.093 -10.924 1.00 0.00 O ATOM 552 OE2 GLU A 41 -4.227 -5.266 -9.623 1.00 0.00 O ATOM 0 H GLU A 41 -1.477 -3.701 -11.218 1.00 0.00 H new ATOM 0 HA GLU A 41 -2.460 -1.180 -12.034 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -2.651 -2.549 -9.329 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -3.734 -1.334 -9.977 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -4.996 -3.127 -10.615 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -3.890 -3.199 -11.973 1.00 0.00 H new ATOM 557 N HIS A 42 -1.041 0.548 -11.016 1.00 0.00 N ATOM 558 CA HIS A 42 -0.118 1.607 -10.598 1.00 0.00 C ATOM 559 C HIS A 42 1.334 1.191 -10.906 1.00 0.00 C ATOM 560 O HIS A 42 2.276 1.590 -10.223 1.00 0.00 O ATOM 561 CB HIS A 42 -0.378 1.984 -9.122 1.00 0.00 C ATOM 562 CG HIS A 42 0.236 3.277 -8.630 1.00 0.00 C ATOM 563 ND1 HIS A 42 1.579 3.562 -8.577 1.00 0.00 N ATOM 564 CD2 HIS A 42 -0.419 4.293 -7.982 1.00 0.00 C ATOM 565 CE1 HIS A 42 1.729 4.737 -7.945 1.00 0.00 C ATOM 566 NE2 HIS A 42 0.538 5.224 -7.559 1.00 0.00 N ATOM 0 H HIS A 42 -1.685 0.849 -11.747 1.00 0.00 H new ATOM 0 HA HIS A 42 -0.293 2.518 -11.170 1.00 0.00 H new ATOM 0 HB2 HIS A 42 -1.456 2.041 -8.971 1.00 0.00 H new ATOM 0 HB3 HIS A 42 -0.010 1.173 -8.494 1.00 0.00 H new ATOM 0 HD1 HIS A 42 2.330 2.983 -8.952 1.00 0.00 H new ATOM 0 HD2 HIS A 42 -1.485 4.363 -7.825 1.00 0.00 H new ATOM 0 HE1 HIS A 42 2.677 5.224 -7.771 1.00 0.00 H new ATOM 573 N LYS A 43 1.515 0.393 -11.966 1.00 0.00 N ATOM 574 CA LYS A 43 2.759 -0.259 -12.344 1.00 0.00 C ATOM 575 C LYS A 43 3.281 -1.130 -11.201 1.00 0.00 C ATOM 576 O LYS A 43 3.070 -2.342 -11.225 1.00 0.00 O ATOM 577 CB LYS A 43 3.790 0.749 -12.893 1.00 0.00 C ATOM 578 CG LYS A 43 5.115 0.104 -13.339 1.00 0.00 C ATOM 579 CD LYS A 43 4.955 -0.786 -14.583 1.00 0.00 C ATOM 580 CE LYS A 43 6.212 -1.620 -14.871 1.00 0.00 C ATOM 581 NZ LYS A 43 7.390 -0.790 -15.195 1.00 0.00 N ATOM 0 H LYS A 43 0.754 0.179 -12.611 1.00 0.00 H new ATOM 0 HA LYS A 43 2.562 -0.937 -13.175 1.00 0.00 H new ATOM 0 HB2 LYS A 43 3.352 1.278 -13.739 1.00 0.00 H new ATOM 0 HB3 LYS A 43 4.000 1.494 -12.125 1.00 0.00 H new ATOM 0 HG2 LYS A 43 5.843 0.888 -13.550 1.00 0.00 H new ATOM 0 HG3 LYS A 43 5.517 -0.493 -12.520 1.00 0.00 H new ATOM 0 HD2 LYS A 43 4.104 -1.453 -14.443 1.00 0.00 H new ATOM 0 HD3 LYS A 43 4.731 -0.161 -15.447 1.00 0.00 H new ATOM 0 HE2 LYS A 43 6.438 -2.239 -14.003 1.00 0.00 H new ATOM 0 HE3 LYS A 43 6.011 -2.296 -15.702 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 8.208 -1.405 -15.380 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 7.189 -0.217 -16.040 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 7.603 -0.162 -14.394 1.00 0.00 H new ATOM 591 N PHE A 44 3.976 -0.508 -10.244 1.00 0.00 N ATOM 592 CA PHE A 44 4.639 -1.144 -9.119 1.00 0.00 C ATOM 593 C PHE A 44 4.245 -0.394 -7.848 1.00 0.00 C ATOM 594 O PHE A 44 4.542 0.794 -7.736 1.00 0.00 O ATOM 595 CB PHE A 44 6.160 -1.133 -9.331 1.00 0.00 C ATOM 596 CG PHE A 44 7.017 -1.749 -8.233 1.00 0.00 C ATOM 597 CD1 PHE A 44 6.502 -2.711 -7.340 1.00 0.00 C ATOM 598 CD2 PHE A 44 8.374 -1.384 -8.141 1.00 0.00 C ATOM 599 CE1 PHE A 44 7.322 -3.264 -6.346 1.00 0.00 C ATOM 600 CE2 PHE A 44 9.187 -1.917 -7.127 1.00 0.00 C ATOM 601 CZ PHE A 44 8.659 -2.849 -6.221 1.00 0.00 C ATOM 0 H PHE A 44 4.093 0.505 -10.240 1.00 0.00 H new ATOM 0 HA PHE A 44 4.332 -2.186 -9.029 1.00 0.00 H new ATOM 0 HB2 PHE A 44 6.376 -1.656 -10.262 1.00 0.00 H new ATOM 0 HB3 PHE A 44 6.475 -0.098 -9.466 1.00 0.00 H new ATOM 0 HD1 PHE A 44 5.471 -3.023 -7.422 1.00 0.00 H new ATOM 0 HD2 PHE A 44 8.792 -0.690 -8.855 1.00 0.00 H new ATOM 0 HE1 PHE A 44 6.925 -4.011 -5.675 1.00 0.00 H new ATOM 0 HE2 PHE A 44 10.219 -1.609 -7.045 1.00 0.00 H new ATOM 0 HZ PHE A 44 9.278 -3.246 -5.430 1.00 0.00 H new ATOM 610 N ALA A 45 3.579 -1.069 -6.905 1.00 0.00 N ATOM 611 CA ALA A 45 3.175 -0.510 -5.618 1.00 0.00 C ATOM 612 C ALA A 45 2.726 -1.666 -4.714 1.00 0.00 C ATOM 613 O ALA A 45 3.013 -2.817 -5.036 1.00 0.00 O ATOM 614 CB ALA A 45 2.074 0.536 -5.839 1.00 0.00 C ATOM 0 H ALA A 45 3.301 -2.043 -7.022 1.00 0.00 H new ATOM 0 HA ALA A 45 4.002 0.002 -5.126 1.00 0.00 H new ATOM 0 HB1 ALA A 45 1.771 0.954 -4.879 1.00 0.00 H new ATOM 0 HB2 ALA A 45 2.453 1.333 -6.479 1.00 0.00 H new ATOM 0 HB3 ALA A 45 1.215 0.065 -6.316 1.00 0.00 H new ATOM 620 N CYS A 46 2.028 -1.382 -3.604 1.00 0.00 N ATOM 621 CA CYS A 46 1.449 -2.391 -2.716 1.00 0.00 C ATOM 622 C CYS A 46 -0.015 -2.063 -2.466 1.00 0.00 C ATOM 623 O CYS A 46 -0.303 -1.027 -1.866 1.00 0.00 O ATOM 624 CB CYS A 46 2.187 -2.460 -1.376 1.00 0.00 C ATOM 625 SG CYS A 46 3.750 -3.348 -1.463 1.00 0.00 S ATOM 0 H CYS A 46 1.849 -0.426 -3.296 1.00 0.00 H new ATOM 0 HA CYS A 46 1.545 -3.361 -3.204 1.00 0.00 H new ATOM 0 HB2 CYS A 46 2.373 -1.447 -1.020 1.00 0.00 H new ATOM 0 HB3 CYS A 46 1.544 -2.943 -0.640 1.00 0.00 H new ATOM 629 N TYR A 47 -0.932 -2.925 -2.916 1.00 0.00 N ATOM 630 CA TYR A 47 -2.359 -2.760 -2.672 1.00 0.00 C ATOM 631 C TYR A 47 -2.740 -3.573 -1.439 1.00 0.00 C ATOM 632 O TYR A 47 -2.314 -4.722 -1.313 1.00 0.00 O ATOM 633 CB TYR A 47 -3.174 -3.184 -3.901 1.00 0.00 C ATOM 634 CG TYR A 47 -4.539 -2.524 -3.992 1.00 0.00 C ATOM 635 CD1 TYR A 47 -4.617 -1.171 -4.368 1.00 0.00 C ATOM 636 CD2 TYR A 47 -5.727 -3.252 -3.786 1.00 0.00 C ATOM 637 CE1 TYR A 47 -5.861 -0.560 -4.583 1.00 0.00 C ATOM 638 CE2 TYR A 47 -6.973 -2.650 -4.035 1.00 0.00 C ATOM 639 CZ TYR A 47 -7.041 -1.299 -4.411 1.00 0.00 C ATOM 640 OH TYR A 47 -8.244 -0.691 -4.603 1.00 0.00 O ATOM 0 H TYR A 47 -0.700 -3.756 -3.460 1.00 0.00 H new ATOM 0 HA TYR A 47 -2.585 -1.709 -2.490 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -2.606 -2.947 -4.801 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -3.305 -4.266 -3.882 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -3.711 -0.597 -4.492 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -5.681 -4.273 -3.437 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -5.910 0.477 -4.880 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -7.880 -3.228 -3.937 1.00 0.00 H new ATOM 0 HH TYR A 47 -8.965 -1.336 -4.447 1.00 0.00 H new ATOM 649 N CYS A 48 -3.537 -2.980 -0.547 1.00 0.00 N ATOM 650 CA CYS A 48 -4.113 -3.638 0.615 1.00 0.00 C ATOM 651 C CYS A 48 -5.631 -3.657 0.454 1.00 0.00 C ATOM 652 O CYS A 48 -6.225 -2.731 -0.104 1.00 0.00 O ATOM 653 CB CYS A 48 -3.791 -2.895 1.913 1.00 0.00 C ATOM 654 SG CYS A 48 -2.085 -2.821 2.506 1.00 0.00 S ATOM 0 H CYS A 48 -3.804 -1.998 -0.621 1.00 0.00 H new ATOM 0 HA CYS A 48 -3.692 -4.642 0.676 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -4.139 -1.869 1.795 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -4.391 -3.346 2.703 1.00 0.00 H new ATOM 658 N LYS A 49 -6.236 -4.719 0.980 1.00 0.00 N ATOM 659 CA LYS A 49 -7.663 -4.963 1.032 1.00 0.00 C ATOM 660 C LYS A 49 -8.220 -4.634 2.413 1.00 0.00 C ATOM 661 O LYS A 49 -7.627 -5.033 3.412 1.00 0.00 O ATOM 662 CB LYS A 49 -7.910 -6.449 0.725 1.00 0.00 C ATOM 663 CG LYS A 49 -7.583 -6.830 -0.724 1.00 0.00 C ATOM 664 CD LYS A 49 -8.544 -6.071 -1.637 1.00 0.00 C ATOM 665 CE LYS A 49 -8.520 -6.503 -3.098 1.00 0.00 C ATOM 666 NZ LYS A 49 -9.686 -5.924 -3.801 1.00 0.00 N ATOM 0 H LYS A 49 -5.703 -5.477 1.407 1.00 0.00 H new ATOM 0 HA LYS A 49 -8.164 -4.328 0.301 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -7.307 -7.057 1.399 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -8.954 -6.687 0.929 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -6.550 -6.576 -0.962 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -7.688 -7.905 -0.869 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -9.557 -6.193 -1.254 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -8.309 -5.008 -1.584 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -7.595 -6.173 -3.571 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -8.543 -7.591 -3.168 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -9.429 -5.717 -4.787 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -10.474 -6.603 -3.784 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -9.976 -5.045 -3.327 1.00 0.00 H new ATOM 676 N ASP A 50 -9.386 -3.983 2.466 1.00 0.00 N ATOM 677 CA ASP A 50 -10.141 -3.763 3.702 1.00 0.00 C ATOM 678 C ASP A 50 -9.399 -2.827 4.671 1.00 0.00 C ATOM 679 O ASP A 50 -9.483 -2.973 5.886 1.00 0.00 O ATOM 680 CB ASP A 50 -10.450 -5.128 4.344 1.00 0.00 C ATOM 681 CG ASP A 50 -11.667 -5.165 5.247 1.00 0.00 C ATOM 682 OD1 ASP A 50 -12.503 -4.245 5.181 1.00 0.00 O ATOM 683 OD2 ASP A 50 -11.784 -6.219 5.914 1.00 0.00 O ATOM 0 H ASP A 50 -9.837 -3.589 1.640 1.00 0.00 H new ATOM 0 HA ASP A 50 -11.078 -3.260 3.463 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -10.587 -5.861 3.549 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -9.581 -5.443 4.922 1.00 0.00 H new ATOM 687 N LEU A 51 -8.657 -1.857 4.130 1.00 0.00 N ATOM 688 CA LEU A 51 -8.046 -0.783 4.901 1.00 0.00 C ATOM 689 C LEU A 51 -9.143 0.023 5.607 1.00 0.00 C ATOM 690 O LEU A 51 -10.189 0.271 5.002 1.00 0.00 O ATOM 691 CB LEU A 51 -7.280 0.171 3.967 1.00 0.00 C ATOM 692 CG LEU A 51 -5.959 -0.372 3.401 1.00 0.00 C ATOM 693 CD1 LEU A 51 -5.532 0.534 2.242 1.00 0.00 C ATOM 694 CD2 LEU A 51 -4.833 -0.401 4.443 1.00 0.00 C ATOM 0 H LEU A 51 -8.464 -1.799 3.130 1.00 0.00 H new ATOM 0 HA LEU A 51 -7.361 -1.221 5.627 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -7.931 0.434 3.133 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -7.070 1.092 4.511 1.00 0.00 H new ATOM 0 HG LEU A 51 -6.128 -1.399 3.078 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -4.595 0.170 1.822 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -6.303 0.526 1.471 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -5.394 1.552 2.607 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -3.925 -0.794 3.986 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -4.648 0.610 4.807 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -5.125 -1.040 5.277 1.00 0.00 H new ATOM 705 N PRO A 52 -8.910 0.483 6.847 1.00 0.00 N ATOM 706 CA PRO A 52 -9.851 1.333 7.552 1.00 0.00 C ATOM 707 C PRO A 52 -10.001 2.703 6.881 1.00 0.00 C ATOM 708 O PRO A 52 -9.089 3.209 6.220 1.00 0.00 O ATOM 709 CB PRO A 52 -9.320 1.448 8.984 1.00 0.00 C ATOM 710 CG PRO A 52 -7.818 1.225 8.818 1.00 0.00 C ATOM 711 CD PRO A 52 -7.759 0.198 7.687 1.00 0.00 C ATOM 0 HA PRO A 52 -10.853 0.905 7.539 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -9.537 2.425 9.417 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -9.768 0.702 9.641 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -7.297 2.146 8.557 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -7.360 0.848 9.733 1.00 0.00 H new ATOM 0 HD2 PRO A 52 -6.830 0.287 7.124 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -7.799 -0.819 8.077 1.00 0.00 H new ATOM 716 N ASP A 53 -11.179 3.294 7.101 1.00 0.00 N ATOM 717 CA ASP A 53 -11.639 4.603 6.657 1.00 0.00 C ATOM 718 C ASP A 53 -10.534 5.648 6.497 1.00 0.00 C ATOM 719 O ASP A 53 -10.481 6.353 5.487 1.00 0.00 O ATOM 720 CB ASP A 53 -12.712 5.105 7.642 1.00 0.00 C ATOM 721 CG ASP A 53 -12.161 5.529 9.006 1.00 0.00 C ATOM 722 OD1 ASP A 53 -11.205 4.870 9.483 1.00 0.00 O ATOM 723 OD2 ASP A 53 -12.664 6.543 9.529 1.00 0.00 O ATOM 0 H ASP A 53 -11.899 2.819 7.646 1.00 0.00 H new ATOM 0 HA ASP A 53 -12.047 4.471 5.655 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -13.233 5.951 7.194 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -13.451 4.317 7.790 1.00 0.00 H new ATOM 727 N ASN A 54 -9.677 5.755 7.505 1.00 0.00 N ATOM 728 CA ASN A 54 -8.754 6.854 7.723 1.00 0.00 C ATOM 729 C ASN A 54 -7.385 6.629 7.085 1.00 0.00 C ATOM 730 O ASN A 54 -6.722 7.601 6.731 1.00 0.00 O ATOM 731 CB ASN A 54 -8.614 7.095 9.231 1.00 0.00 C ATOM 732 CG ASN A 54 -7.919 5.949 9.943 1.00 0.00 C ATOM 733 OD1 ASN A 54 -6.702 5.949 10.098 1.00 0.00 O ATOM 734 ND2 ASN A 54 -8.679 4.962 10.387 1.00 0.00 N ATOM 0 H ASN A 54 -9.606 5.039 8.228 1.00 0.00 H new ATOM 0 HA ASN A 54 -9.169 7.735 7.233 1.00 0.00 H new ATOM 0 HB2 ASN A 54 -8.053 8.015 9.398 1.00 0.00 H new ATOM 0 HB3 ASN A 54 -9.603 7.241 9.665 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -8.256 4.172 10.874 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -9.688 4.991 10.243 1.00 0.00 H new ATOM 740 N VAL A 55 -6.917 5.382 6.941 1.00 0.00 N ATOM 741 CA VAL A 55 -5.481 5.183 6.698 1.00 0.00 C ATOM 742 C VAL A 55 -5.124 5.649 5.276 1.00 0.00 C ATOM 743 O VAL A 55 -5.821 5.259 4.333 1.00 0.00 O ATOM 744 CB VAL A 55 -5.049 3.742 7.019 1.00 0.00 C ATOM 745 CG1 VAL A 55 -5.586 2.729 6.012 1.00 0.00 C ATOM 746 CG2 VAL A 55 -3.524 3.600 7.092 1.00 0.00 C ATOM 0 H VAL A 55 -7.480 4.532 6.985 1.00 0.00 H new ATOM 0 HA VAL A 55 -4.903 5.804 7.383 1.00 0.00 H new ATOM 0 HB VAL A 55 -5.480 3.527 7.997 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -5.250 1.729 6.287 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -6.676 2.759 6.012 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -5.216 2.974 5.016 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -3.265 2.566 7.321 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -3.086 3.880 6.134 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -3.135 4.253 7.873 1.00 0.00 H new ATOM 756 N PRO A 56 -4.135 6.541 5.092 1.00 0.00 N ATOM 757 CA PRO A 56 -3.994 7.295 3.856 1.00 0.00 C ATOM 758 C PRO A 56 -3.738 6.403 2.639 1.00 0.00 C ATOM 759 O PRO A 56 -3.064 5.375 2.729 1.00 0.00 O ATOM 760 CB PRO A 56 -2.874 8.315 4.093 1.00 0.00 C ATOM 761 CG PRO A 56 -2.103 7.738 5.279 1.00 0.00 C ATOM 762 CD PRO A 56 -3.191 7.027 6.083 1.00 0.00 C ATOM 0 HA PRO A 56 -4.927 7.803 3.612 1.00 0.00 H new ATOM 0 HB2 PRO A 56 -2.237 8.421 3.215 1.00 0.00 H new ATOM 0 HB3 PRO A 56 -3.274 9.304 4.318 1.00 0.00 H new ATOM 0 HG2 PRO A 56 -1.323 7.048 4.956 1.00 0.00 H new ATOM 0 HG3 PRO A 56 -1.616 8.519 5.862 1.00 0.00 H new ATOM 0 HD2 PRO A 56 -2.776 6.206 6.668 1.00 0.00 H new ATOM 0 HD3 PRO A 56 -3.672 7.708 6.785 1.00 0.00 H new ATOM 767 N ILE A 57 -4.307 6.824 1.504 1.00 0.00 N ATOM 768 CA ILE A 57 -4.213 6.148 0.220 1.00 0.00 C ATOM 769 C ILE A 57 -3.067 6.765 -0.584 1.00 0.00 C ATOM 770 O ILE A 57 -2.846 7.974 -0.521 1.00 0.00 O ATOM 771 CB ILE A 57 -5.567 6.210 -0.518 1.00 0.00 C ATOM 772 CG1 ILE A 57 -5.976 7.613 -1.008 1.00 0.00 C ATOM 773 CG2 ILE A 57 -6.672 5.654 0.392 1.00 0.00 C ATOM 774 CD1 ILE A 57 -5.610 7.836 -2.480 1.00 0.00 C ATOM 0 H ILE A 57 -4.865 7.677 1.461 1.00 0.00 H new ATOM 0 HA ILE A 57 -3.988 5.091 0.361 1.00 0.00 H new ATOM 0 HB ILE A 57 -5.439 5.605 -1.415 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -7.050 7.744 -0.878 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -5.486 8.369 -0.394 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -7.629 5.698 -0.129 1.00 0.00 H new ATOM 0 HG22 ILE A 57 -6.445 4.619 0.649 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -6.727 6.250 1.303 1.00 0.00 H new ATOM 0 HD11 ILE A 57 -5.916 8.837 -2.783 1.00 0.00 H new ATOM 0 HD12 ILE A 57 -4.532 7.732 -2.607 1.00 0.00 H new ATOM 0 HD13 ILE A 57 -6.121 7.098 -3.098 1.00 0.00 H new ATOM 785 N ARG A 58 -2.335 5.941 -1.334 1.00 0.00 N ATOM 786 CA ARG A 58 -1.222 6.386 -2.157 1.00 0.00 C ATOM 787 C ARG A 58 -1.781 7.114 -3.384 1.00 0.00 C ATOM 788 O ARG A 58 -2.245 6.477 -4.327 1.00 0.00 O ATOM 789 CB ARG A 58 -0.364 5.168 -2.538 1.00 0.00 C ATOM 790 CG ARG A 58 1.121 5.471 -2.730 1.00 0.00 C ATOM 791 CD ARG A 58 1.391 6.550 -3.780 1.00 0.00 C ATOM 792 NE ARG A 58 2.831 6.633 -4.062 1.00 0.00 N ATOM 793 CZ ARG A 58 3.417 7.623 -4.749 1.00 0.00 C ATOM 794 NH1 ARG A 58 2.678 8.608 -5.253 1.00 0.00 N ATOM 795 NH2 ARG A 58 4.740 7.622 -4.944 1.00 0.00 N ATOM 0 H ARG A 58 -2.504 4.936 -1.384 1.00 0.00 H new ATOM 0 HA ARG A 58 -0.581 7.083 -1.617 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -0.469 4.409 -1.763 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -0.756 4.738 -3.460 1.00 0.00 H new ATOM 0 HG2 ARG A 58 1.546 5.788 -1.777 1.00 0.00 H new ATOM 0 HG3 ARG A 58 1.636 4.555 -3.020 1.00 0.00 H new ATOM 0 HD2 ARG A 58 0.846 6.321 -4.696 1.00 0.00 H new ATOM 0 HD3 ARG A 58 1.026 7.514 -3.424 1.00 0.00 H new ATOM 0 HE ARG A 58 3.427 5.884 -3.710 1.00 0.00 H new ATOM 0 HH11 ARG A 58 1.667 8.609 -5.116 1.00 0.00 H new ATOM 0 HH12 ARG A 58 3.122 9.362 -5.776 1.00 0.00 H new ATOM 0 HH21 ARG A 58 5.310 6.864 -4.569 1.00 0.00 H new ATOM 0 HH22 ARG A 58 5.179 8.379 -5.468 1.00 0.00 H new ATOM 806 N VAL A 59 -1.749 8.447 -3.391 1.00 0.00 N ATOM 807 CA VAL A 59 -2.193 9.239 -4.515 1.00 0.00 C ATOM 808 C VAL A 59 -1.137 9.080 -5.616 1.00 0.00 C ATOM 809 O VAL A 59 0.057 9.138 -5.299 1.00 0.00 O ATOM 810 CB VAL A 59 -2.344 10.686 -4.007 1.00 0.00 C ATOM 811 CG1 VAL A 59 -2.256 11.715 -5.126 1.00 0.00 C ATOM 812 CG2 VAL A 59 -3.660 10.849 -3.239 1.00 0.00 C ATOM 0 H VAL A 59 -1.410 9.002 -2.606 1.00 0.00 H new ATOM 0 HA VAL A 59 -3.152 8.932 -4.931 1.00 0.00 H new ATOM 0 HB VAL A 59 -1.506 10.873 -3.335 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -2.369 12.716 -4.710 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -1.287 11.634 -5.619 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -3.049 11.532 -5.852 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -3.751 11.877 -2.887 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -4.497 10.615 -3.897 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -3.670 10.171 -2.386 1.00 0.00 H new ATOM 822 N PRO A 60 -1.516 8.887 -6.890 1.00 0.00 N ATOM 823 CA PRO A 60 -0.568 8.749 -7.987 1.00 0.00 C ATOM 824 C PRO A 60 0.054 10.111 -8.330 1.00 0.00 C ATOM 825 O PRO A 60 -0.230 10.698 -9.371 1.00 0.00 O ATOM 826 CB PRO A 60 -1.382 8.146 -9.138 1.00 0.00 C ATOM 827 CG PRO A 60 -2.786 8.695 -8.890 1.00 0.00 C ATOM 828 CD PRO A 60 -2.879 8.707 -7.365 1.00 0.00 C ATOM 0 HA PRO A 60 0.280 8.107 -7.746 1.00 0.00 H new ATOM 0 HB2 PRO A 60 -0.995 8.452 -10.110 1.00 0.00 H new ATOM 0 HB3 PRO A 60 -1.365 7.056 -9.117 1.00 0.00 H new ATOM 0 HG2 PRO A 60 -2.911 9.693 -9.311 1.00 0.00 H new ATOM 0 HG3 PRO A 60 -3.553 8.062 -9.337 1.00 0.00 H new ATOM 0 HD2 PRO A 60 -3.524 9.514 -7.018 1.00 0.00 H new ATOM 0 HD3 PRO A 60 -3.304 7.776 -6.991 1.00 0.00 H new ATOM 833 N GLY A 61 0.913 10.616 -7.441 1.00 0.00 N ATOM 834 CA GLY A 61 1.618 11.877 -7.601 1.00 0.00 C ATOM 835 C GLY A 61 2.872 11.897 -6.728 1.00 0.00 C ATOM 836 O GLY A 61 3.475 10.849 -6.481 1.00 0.00 O ATOM 0 H GLY A 61 1.139 10.141 -6.567 1.00 0.00 H new ATOM 0 HA2 GLY A 61 1.892 12.018 -8.646 1.00 0.00 H new ATOM 0 HA3 GLY A 61 0.963 12.705 -7.328 1.00 0.00 H new ATOM 840 N LYS A 62 3.259 13.079 -6.243 1.00 0.00 N ATOM 841 CA LYS A 62 4.435 13.258 -5.402 1.00 0.00 C ATOM 842 C LYS A 62 4.325 12.410 -4.125 1.00 0.00 C ATOM 843 O LYS A 62 3.230 12.189 -3.615 1.00 0.00 O ATOM 844 CB LYS A 62 4.586 14.759 -5.093 1.00 0.00 C ATOM 845 CG LYS A 62 5.903 15.110 -4.384 1.00 0.00 C ATOM 846 CD LYS A 62 5.983 16.574 -3.923 1.00 0.00 C ATOM 847 CE LYS A 62 6.022 17.608 -5.061 1.00 0.00 C ATOM 848 NZ LYS A 62 4.676 18.009 -5.524 1.00 0.00 N ATOM 0 H LYS A 62 2.755 13.947 -6.428 1.00 0.00 H new ATOM 0 HA LYS A 62 5.329 12.914 -5.922 1.00 0.00 H new ATOM 0 HB2 LYS A 62 4.523 15.322 -6.024 1.00 0.00 H new ATOM 0 HB3 LYS A 62 3.751 15.079 -4.470 1.00 0.00 H new ATOM 0 HG2 LYS A 62 6.025 14.458 -3.519 1.00 0.00 H new ATOM 0 HG3 LYS A 62 6.735 14.904 -5.058 1.00 0.00 H new ATOM 0 HD2 LYS A 62 5.124 16.787 -3.287 1.00 0.00 H new ATOM 0 HD3 LYS A 62 6.874 16.698 -3.308 1.00 0.00 H new ATOM 0 HE2 LYS A 62 6.562 18.492 -4.723 1.00 0.00 H new ATOM 0 HE3 LYS A 62 6.581 17.195 -5.901 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 4.629 17.935 -6.560 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 3.962 17.383 -5.099 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 4.489 18.991 -5.238 1.00 0.00 H new ATOM 858 N CYS A 63 5.469 11.956 -3.610 1.00 0.00 N ATOM 859 CA CYS A 63 5.647 11.384 -2.280 1.00 0.00 C ATOM 860 C CYS A 63 6.892 12.074 -1.725 1.00 0.00 C ATOM 861 O CYS A 63 7.727 12.516 -2.518 1.00 0.00 O ATOM 862 CB CYS A 63 5.832 9.857 -2.381 1.00 0.00 C ATOM 863 SG CYS A 63 7.296 9.109 -1.601 1.00 0.00 S ATOM 0 H CYS A 63 6.340 11.980 -4.140 1.00 0.00 H new ATOM 0 HA CYS A 63 4.786 11.540 -1.630 1.00 0.00 H new ATOM 0 HB2 CYS A 63 4.949 9.386 -1.949 1.00 0.00 H new ATOM 0 HB3 CYS A 63 5.848 9.594 -3.439 1.00 0.00 H new ATOM 867 N HIS A 64 6.997 12.239 -0.406 1.00 0.00 N ATOM 868 CA HIS A 64 8.126 12.920 0.219 1.00 0.00 C ATOM 869 C HIS A 64 8.276 12.461 1.664 1.00 0.00 C ATOM 870 O HIS A 64 7.429 11.726 2.167 1.00 0.00 O ATOM 871 CB HIS A 64 7.955 14.443 0.122 1.00 0.00 C ATOM 872 CG HIS A 64 6.641 14.966 0.654 1.00 0.00 C ATOM 873 ND1 HIS A 64 6.438 15.571 1.876 1.00 0.00 N ATOM 874 CD2 HIS A 64 5.457 15.017 -0.033 1.00 0.00 C ATOM 875 CE1 HIS A 64 5.155 15.974 1.918 1.00 0.00 C ATOM 876 NE2 HIS A 64 4.519 15.660 0.778 1.00 0.00 N ATOM 0 H HIS A 64 6.299 11.903 0.258 1.00 0.00 H new ATOM 0 HA HIS A 64 9.041 12.660 -0.313 1.00 0.00 H new ATOM 0 HB2 HIS A 64 8.768 14.922 0.667 1.00 0.00 H new ATOM 0 HB3 HIS A 64 8.053 14.740 -0.922 1.00 0.00 H new ATOM 0 HD2 HIS A 64 5.280 14.629 -1.025 1.00 0.00 H new ATOM 0 HE1 HIS A 64 4.699 16.481 2.755 1.00 0.00 H new ATOM 0 HE2 HIS A 64 3.544 15.853 0.549 1.00 0.00 H new TER 883 HIS A 64