USER MOD reduce.3.24.130724 H: found=0, std=0, add=469, rem=0, adj=16 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 Set 1.1: A 5 TYR OH : rot -31:sc= 0.578 USER MOD Set 1.2: A 42 HIS : no HD1:sc= 0 X(o=0.58,f=0.58) USER MOD Single : A 1 VAL N :NH3+ -112:sc= -0.488 (180deg=-0.69) USER MOD Single : A 8 GLN : amide:sc= 0.501 K(o=0.5,f=-0.00018) USER MOD Single : A 9 ASN : amide:sc= 1.08 K(o=1.1,f=-0.01) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= 2.28 K(o=2.3,f=-7.3!) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HE2:sc= -0.0264 K(o=-0.026,f=-2.7) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= -1.1 K(o=-1.1,f=-3!) USER MOD Single : A 27 THR OG1 : rot 20:sc= 1.18 USER MOD Single : A 28 LYS NZ :NH3+ 143:sc= 1.12 (180deg=1.07) USER MOD Single : A 29 ASN : amide:sc= 1.1 K(o=1.1,f=0) USER MOD Single : A 32 LYS NZ :NH3+ -161:sc= 1.18 (180deg=0.818) USER MOD Single : A 33 SER OG : rot 180:sc= -0.0852 USER MOD Single : A 35 SER OG : rot 53:sc= 1.28 USER MOD Single : A 38 TYR OH : rot 6:sc= 1.02 USER MOD Single : A 43 LYS NZ :NH3+ 166:sc= 2.43 (180deg=1.83) USER MOD Single : A 47 TYR OH : rot -136:sc= 1.25 USER MOD Single : A 49 LYS NZ :NH3+ -159:sc= 1.15 (180deg=0.439) USER MOD Single : A 54 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 HIS : no HE2:sc= -0.258 K(o=-0.26,f=-2.9!) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -14.784 0.093 4.414 1.00 0.00 N ATOM 2 CA VAL A 1 -13.341 0.032 4.259 1.00 0.00 C ATOM 3 C VAL A 1 -13.030 -0.030 2.761 1.00 0.00 C ATOM 4 O VAL A 1 -13.921 -0.339 1.970 1.00 0.00 O ATOM 5 CB VAL A 1 -12.773 -1.167 5.037 1.00 0.00 C ATOM 6 CG1 VAL A 1 -13.068 -1.037 6.536 1.00 0.00 C ATOM 7 CG2 VAL A 1 -13.348 -2.500 4.543 1.00 0.00 C ATOM 0 H1 VAL A 1 -15.054 1.026 4.786 1.00 0.00 H new ATOM 0 H2 VAL A 1 -15.239 -0.057 3.491 1.00 0.00 H new ATOM 0 H3 VAL A 1 -15.094 -0.646 5.077 1.00 0.00 H new ATOM 0 HA VAL A 1 -12.862 0.918 4.675 1.00 0.00 H new ATOM 0 HB VAL A 1 -11.697 -1.161 4.865 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -12.656 -1.897 7.064 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -12.612 -0.124 6.919 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -14.146 -0.997 6.693 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -12.918 -3.318 5.121 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -14.431 -2.497 4.667 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -13.104 -2.633 3.489 1.00 0.00 H new ATOM 17 N ARG A 2 -11.803 0.321 2.361 1.00 0.00 N ATOM 18 CA ARG A 2 -11.428 0.505 0.967 1.00 0.00 C ATOM 19 C ARG A 2 -10.318 -0.449 0.550 1.00 0.00 C ATOM 20 O ARG A 2 -9.614 -1.000 1.389 1.00 0.00 O ATOM 21 CB ARG A 2 -10.932 1.943 0.789 1.00 0.00 C ATOM 22 CG ARG A 2 -12.004 2.936 1.242 1.00 0.00 C ATOM 23 CD ARG A 2 -11.683 3.635 2.569 1.00 0.00 C ATOM 24 NE ARG A 2 -10.582 4.607 2.418 1.00 0.00 N ATOM 25 CZ ARG A 2 -9.410 4.607 3.077 1.00 0.00 C ATOM 26 NH1 ARG A 2 -9.036 3.554 3.800 1.00 0.00 N ATOM 27 NH2 ARG A 2 -8.630 5.690 3.053 1.00 0.00 N ATOM 0 H ARG A 2 -11.035 0.486 3.012 1.00 0.00 H new ATOM 0 HA ARG A 2 -12.300 0.302 0.345 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -10.020 2.094 1.366 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -10.681 2.121 -0.257 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -12.136 3.691 0.467 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -12.954 2.410 1.340 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -12.573 4.146 2.936 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -11.412 2.890 3.317 1.00 0.00 H new ATOM 0 HE ARG A 2 -10.726 5.358 1.743 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -9.641 2.735 3.859 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -8.144 3.566 4.295 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -8.923 6.518 2.535 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -7.741 5.689 3.553 1.00 0.00 H new ATOM 38 N ASP A 3 -10.093 -0.551 -0.757 1.00 0.00 N ATOM 39 CA ASP A 3 -8.829 -1.037 -1.290 1.00 0.00 C ATOM 40 C ASP A 3 -7.997 0.191 -1.606 1.00 0.00 C ATOM 41 O ASP A 3 -8.556 1.204 -2.025 1.00 0.00 O ATOM 42 CB ASP A 3 -9.048 -1.818 -2.594 1.00 0.00 C ATOM 43 CG ASP A 3 -9.444 -3.270 -2.412 1.00 0.00 C ATOM 44 OD1 ASP A 3 -9.641 -3.698 -1.256 1.00 0.00 O ATOM 45 OD2 ASP A 3 -9.409 -3.967 -3.454 1.00 0.00 O ATOM 0 H ASP A 3 -10.778 -0.300 -1.470 1.00 0.00 H new ATOM 0 HA ASP A 3 -8.347 -1.699 -0.570 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -9.822 -1.316 -3.175 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -8.131 -1.778 -3.182 1.00 0.00 H new ATOM 49 N ALA A 4 -6.676 0.114 -1.427 1.00 0.00 N ATOM 50 CA ALA A 4 -5.812 1.235 -1.747 1.00 0.00 C ATOM 51 C ALA A 4 -4.354 0.816 -1.660 1.00 0.00 C ATOM 52 O ALA A 4 -4.016 -0.223 -1.102 1.00 0.00 O ATOM 53 CB ALA A 4 -6.069 2.403 -0.787 1.00 0.00 C ATOM 0 H ALA A 4 -6.192 -0.708 -1.065 1.00 0.00 H new ATOM 0 HA ALA A 4 -6.033 1.558 -2.764 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -5.412 3.235 -1.042 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -7.108 2.722 -0.872 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -5.870 2.084 0.236 1.00 0.00 H new ATOM 59 N TYR A 5 -3.484 1.674 -2.175 1.00 0.00 N ATOM 60 CA TYR A 5 -2.066 1.599 -1.912 1.00 0.00 C ATOM 61 C TYR A 5 -1.837 2.238 -0.548 1.00 0.00 C ATOM 62 O TYR A 5 -2.159 3.413 -0.379 1.00 0.00 O ATOM 63 CB TYR A 5 -1.351 2.406 -2.988 1.00 0.00 C ATOM 64 CG TYR A 5 -1.522 1.901 -4.400 1.00 0.00 C ATOM 65 CD1 TYR A 5 -0.994 0.652 -4.765 1.00 0.00 C ATOM 66 CD2 TYR A 5 -2.125 2.721 -5.372 1.00 0.00 C ATOM 67 CE1 TYR A 5 -0.989 0.256 -6.108 1.00 0.00 C ATOM 68 CE2 TYR A 5 -2.132 2.318 -6.715 1.00 0.00 C ATOM 69 CZ TYR A 5 -1.523 1.109 -7.086 1.00 0.00 C ATOM 70 OH TYR A 5 -1.400 0.803 -8.402 1.00 0.00 O ATOM 0 H TYR A 5 -3.750 2.443 -2.789 1.00 0.00 H new ATOM 0 HA TYR A 5 -1.695 0.574 -1.919 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -1.708 3.435 -2.943 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -0.286 2.427 -2.755 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -0.591 -0.005 -4.008 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -2.581 3.657 -5.085 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -0.576 -0.701 -6.390 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -2.605 2.937 -7.463 1.00 0.00 H new ATOM 0 HH TYR A 5 -0.568 0.306 -8.546 1.00 0.00 H new ATOM 79 N ILE A 6 -1.312 1.500 0.431 1.00 0.00 N ATOM 80 CA ILE A 6 -0.990 2.101 1.713 1.00 0.00 C ATOM 81 C ILE A 6 0.167 3.094 1.546 1.00 0.00 C ATOM 82 O ILE A 6 1.044 2.885 0.707 1.00 0.00 O ATOM 83 CB ILE A 6 -0.698 0.999 2.743 1.00 0.00 C ATOM 84 CG1 ILE A 6 -0.703 1.601 4.156 1.00 0.00 C ATOM 85 CG2 ILE A 6 0.612 0.251 2.445 1.00 0.00 C ATOM 86 CD1 ILE A 6 -0.879 0.513 5.211 1.00 0.00 C ATOM 0 H ILE A 6 -1.106 0.504 0.358 1.00 0.00 H new ATOM 0 HA ILE A 6 -1.840 2.670 2.091 1.00 0.00 H new ATOM 0 HB ILE A 6 -1.489 0.252 2.676 1.00 0.00 H new ATOM 0 HG12 ILE A 6 0.231 2.135 4.331 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -1.509 2.330 4.242 1.00 0.00 H new ATOM 0 HG21 ILE A 6 0.773 -0.517 3.202 1.00 0.00 H new ATOM 0 HG22 ILE A 6 0.549 -0.215 1.462 1.00 0.00 H new ATOM 0 HG23 ILE A 6 1.444 0.955 2.460 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -0.879 0.965 6.203 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -1.825 -0.003 5.047 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -0.059 -0.201 5.138 1.00 0.00 H new ATOM 97 N ALA A 7 0.172 4.167 2.341 1.00 0.00 N ATOM 98 CA ALA A 7 1.253 5.143 2.376 1.00 0.00 C ATOM 99 C ALA A 7 1.792 5.253 3.801 1.00 0.00 C ATOM 100 O ALA A 7 1.008 5.250 4.746 1.00 0.00 O ATOM 101 CB ALA A 7 0.736 6.497 1.895 1.00 0.00 C ATOM 0 H ALA A 7 -0.588 4.381 2.986 1.00 0.00 H new ATOM 0 HA ALA A 7 2.060 4.823 1.717 1.00 0.00 H new ATOM 0 HB1 ALA A 7 1.546 7.226 1.922 1.00 0.00 H new ATOM 0 HB2 ALA A 7 0.366 6.403 0.874 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -0.073 6.829 2.545 1.00 0.00 H new ATOM 107 N GLN A 8 3.118 5.354 3.947 1.00 0.00 N ATOM 108 CA GLN A 8 3.774 5.425 5.246 1.00 0.00 C ATOM 109 C GLN A 8 3.852 6.871 5.744 1.00 0.00 C ATOM 110 O GLN A 8 3.315 7.206 6.797 1.00 0.00 O ATOM 111 CB GLN A 8 5.137 4.704 5.205 1.00 0.00 C ATOM 112 CG GLN A 8 6.295 5.364 4.442 1.00 0.00 C ATOM 113 CD GLN A 8 7.517 4.451 4.417 1.00 0.00 C ATOM 114 OE1 GLN A 8 8.181 4.280 5.433 1.00 0.00 O ATOM 115 NE2 GLN A 8 7.842 3.852 3.275 1.00 0.00 N ATOM 0 H GLN A 8 3.765 5.389 3.159 1.00 0.00 H new ATOM 0 HA GLN A 8 3.172 4.893 5.983 1.00 0.00 H new ATOM 0 HB2 GLN A 8 5.462 4.553 6.234 1.00 0.00 H new ATOM 0 HB3 GLN A 8 4.976 3.716 4.773 1.00 0.00 H new ATOM 0 HG2 GLN A 8 5.983 5.589 3.422 1.00 0.00 H new ATOM 0 HG3 GLN A 8 6.553 6.312 4.913 1.00 0.00 H new ATOM 0 HE21 GLN A 8 7.278 4.006 2.440 1.00 0.00 H new ATOM 0 HE22 GLN A 8 8.656 3.238 3.235 1.00 0.00 H new ATOM 122 N ASN A 9 4.545 7.725 4.985 1.00 0.00 N ATOM 123 CA ASN A 9 4.919 9.089 5.342 1.00 0.00 C ATOM 124 C ASN A 9 5.847 9.585 4.227 1.00 0.00 C ATOM 125 O ASN A 9 7.007 9.191 4.206 1.00 0.00 O ATOM 126 CB ASN A 9 5.631 9.158 6.713 1.00 0.00 C ATOM 127 CG ASN A 9 4.867 10.046 7.691 1.00 0.00 C ATOM 128 OD1 ASN A 9 5.282 11.160 7.988 1.00 0.00 O ATOM 129 ND2 ASN A 9 3.728 9.570 8.183 1.00 0.00 N ATOM 0 H ASN A 9 4.876 7.465 4.056 1.00 0.00 H new ATOM 0 HA ASN A 9 4.030 9.712 5.436 1.00 0.00 H new ATOM 0 HB2 ASN A 9 5.725 8.154 7.127 1.00 0.00 H new ATOM 0 HB3 ASN A 9 6.642 9.544 6.581 1.00 0.00 H new ATOM 0 HD21 ASN A 9 3.174 10.136 8.826 1.00 0.00 H new ATOM 0 HD22 ASN A 9 3.408 8.639 7.918 1.00 0.00 H new ATOM 135 N TYR A 10 5.384 10.372 3.249 1.00 0.00 N ATOM 136 CA TYR A 10 4.000 10.746 2.980 1.00 0.00 C ATOM 137 C TYR A 10 3.704 10.460 1.516 1.00 0.00 C ATOM 138 O TYR A 10 4.415 10.941 0.645 1.00 0.00 O ATOM 139 CB TYR A 10 3.780 12.229 3.304 1.00 0.00 C ATOM 140 CG TYR A 10 2.665 12.446 4.305 1.00 0.00 C ATOM 141 CD1 TYR A 10 1.326 12.362 3.883 1.00 0.00 C ATOM 142 CD2 TYR A 10 2.962 12.549 5.677 1.00 0.00 C ATOM 143 CE1 TYR A 10 0.287 12.381 4.829 1.00 0.00 C ATOM 144 CE2 TYR A 10 1.921 12.569 6.622 1.00 0.00 C ATOM 145 CZ TYR A 10 0.584 12.481 6.198 1.00 0.00 C ATOM 146 OH TYR A 10 -0.430 12.480 7.108 1.00 0.00 O ATOM 0 H TYR A 10 6.022 10.795 2.575 1.00 0.00 H new ATOM 0 HA TYR A 10 3.323 10.167 3.608 1.00 0.00 H new ATOM 0 HB2 TYR A 10 4.704 12.652 3.697 1.00 0.00 H new ATOM 0 HB3 TYR A 10 3.549 12.768 2.385 1.00 0.00 H new ATOM 0 HD1 TYR A 10 1.096 12.283 2.831 1.00 0.00 H new ATOM 0 HD2 TYR A 10 3.989 12.613 6.004 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -0.741 12.319 4.503 1.00 0.00 H new ATOM 0 HE2 TYR A 10 2.149 12.652 7.674 1.00 0.00 H new ATOM 0 HH TYR A 10 -0.059 12.555 8.012 1.00 0.00 H new ATOM 155 N ASN A 11 2.666 9.671 1.238 1.00 0.00 N ATOM 156 CA ASN A 11 2.344 9.215 -0.110 1.00 0.00 C ATOM 157 C ASN A 11 3.466 8.346 -0.691 1.00 0.00 C ATOM 158 O ASN A 11 3.654 8.300 -1.904 1.00 0.00 O ATOM 159 CB ASN A 11 2.029 10.397 -1.044 1.00 0.00 C ATOM 160 CG ASN A 11 0.852 10.075 -1.955 1.00 0.00 C ATOM 161 OD1 ASN A 11 -0.262 9.870 -1.491 1.00 0.00 O ATOM 162 ND2 ASN A 11 1.077 10.022 -3.260 1.00 0.00 N ATOM 0 H ASN A 11 2.021 9.329 1.950 1.00 0.00 H new ATOM 0 HA ASN A 11 1.448 8.599 -0.036 1.00 0.00 H new ATOM 0 HB2 ASN A 11 1.803 11.283 -0.451 1.00 0.00 H new ATOM 0 HB3 ASN A 11 2.906 10.632 -1.647 1.00 0.00 H new ATOM 0 HD21 ASN A 11 0.313 9.807 -3.901 1.00 0.00 H new ATOM 0 HD22 ASN A 11 2.014 10.197 -3.623 1.00 0.00 H new ATOM 168 N CYS A 12 4.206 7.631 0.155 1.00 0.00 N ATOM 169 CA CYS A 12 5.313 6.779 -0.254 1.00 0.00 C ATOM 170 C CYS A 12 4.973 5.389 0.270 1.00 0.00 C ATOM 171 O CYS A 12 4.590 5.266 1.433 1.00 0.00 O ATOM 172 CB CYS A 12 6.620 7.282 0.370 1.00 0.00 C ATOM 173 SG CYS A 12 6.976 9.064 0.311 1.00 0.00 S ATOM 0 H CYS A 12 4.047 7.630 1.163 1.00 0.00 H new ATOM 0 HA CYS A 12 5.450 6.778 -1.335 1.00 0.00 H new ATOM 0 HB2 CYS A 12 6.628 6.976 1.416 1.00 0.00 H new ATOM 0 HB3 CYS A 12 7.443 6.762 -0.120 1.00 0.00 H new ATOM 177 N VAL A 13 5.057 4.356 -0.567 1.00 0.00 N ATOM 178 CA VAL A 13 4.735 2.997 -0.144 1.00 0.00 C ATOM 179 C VAL A 13 5.825 2.464 0.791 1.00 0.00 C ATOM 180 O VAL A 13 6.954 2.961 0.786 1.00 0.00 O ATOM 181 CB VAL A 13 4.533 2.070 -1.358 1.00 0.00 C ATOM 182 CG1 VAL A 13 3.346 2.527 -2.212 1.00 0.00 C ATOM 183 CG2 VAL A 13 5.781 1.960 -2.247 1.00 0.00 C ATOM 0 H VAL A 13 5.346 4.436 -1.542 1.00 0.00 H new ATOM 0 HA VAL A 13 3.794 3.019 0.405 1.00 0.00 H new ATOM 0 HB VAL A 13 4.332 1.082 -0.943 1.00 0.00 H new ATOM 0 HG11 VAL A 13 3.228 1.854 -3.061 1.00 0.00 H new ATOM 0 HG12 VAL A 13 2.438 2.514 -1.609 1.00 0.00 H new ATOM 0 HG13 VAL A 13 3.526 3.539 -2.574 1.00 0.00 H new ATOM 0 HG21 VAL A 13 5.574 1.293 -3.084 1.00 0.00 H new ATOM 0 HG22 VAL A 13 6.046 2.947 -2.626 1.00 0.00 H new ATOM 0 HG23 VAL A 13 6.610 1.562 -1.662 1.00 0.00 H new ATOM 193 N TYR A 14 5.515 1.422 1.565 1.00 0.00 N ATOM 194 CA TYR A 14 6.530 0.644 2.264 1.00 0.00 C ATOM 195 C TYR A 14 7.198 -0.283 1.248 1.00 0.00 C ATOM 196 O TYR A 14 6.886 -1.469 1.216 1.00 0.00 O ATOM 197 CB TYR A 14 5.898 -0.143 3.416 1.00 0.00 C ATOM 198 CG TYR A 14 5.317 0.715 4.520 1.00 0.00 C ATOM 199 CD1 TYR A 14 6.131 1.149 5.582 1.00 0.00 C ATOM 200 CD2 TYR A 14 3.933 0.961 4.557 1.00 0.00 C ATOM 201 CE1 TYR A 14 5.554 1.768 6.704 1.00 0.00 C ATOM 202 CE2 TYR A 14 3.359 1.602 5.667 1.00 0.00 C ATOM 203 CZ TYR A 14 4.165 1.984 6.751 1.00 0.00 C ATOM 204 OH TYR A 14 3.597 2.577 7.837 1.00 0.00 O ATOM 0 H TYR A 14 4.560 1.099 1.722 1.00 0.00 H new ATOM 0 HA TYR A 14 7.282 1.300 2.703 1.00 0.00 H new ATOM 0 HB2 TYR A 14 5.109 -0.779 3.015 1.00 0.00 H new ATOM 0 HB3 TYR A 14 6.652 -0.803 3.845 1.00 0.00 H new ATOM 0 HD1 TYR A 14 7.201 1.006 5.535 1.00 0.00 H new ATOM 0 HD2 TYR A 14 3.310 0.656 3.729 1.00 0.00 H new ATOM 0 HE1 TYR A 14 6.177 2.078 7.530 1.00 0.00 H new ATOM 0 HE2 TYR A 14 2.298 1.801 5.687 1.00 0.00 H new ATOM 0 HH TYR A 14 2.629 2.649 7.701 1.00 0.00 H new ATOM 213 N HIS A 15 8.069 0.294 0.408 1.00 0.00 N ATOM 214 CA HIS A 15 8.832 -0.341 -0.673 1.00 0.00 C ATOM 215 C HIS A 15 9.079 -1.841 -0.444 1.00 0.00 C ATOM 216 O HIS A 15 10.094 -2.241 0.127 1.00 0.00 O ATOM 217 CB HIS A 15 10.144 0.437 -0.859 1.00 0.00 C ATOM 218 CG HIS A 15 11.027 -0.101 -1.958 1.00 0.00 C ATOM 219 ND1 HIS A 15 11.677 -1.313 -1.939 1.00 0.00 N ATOM 220 CD2 HIS A 15 11.353 0.525 -3.131 1.00 0.00 C ATOM 221 CE1 HIS A 15 12.373 -1.420 -3.083 1.00 0.00 C ATOM 222 NE2 HIS A 15 12.205 -0.324 -3.841 1.00 0.00 N ATOM 0 H HIS A 15 8.273 1.291 0.472 1.00 0.00 H new ATOM 0 HA HIS A 15 8.240 -0.297 -1.587 1.00 0.00 H new ATOM 0 HB2 HIS A 15 9.909 1.479 -1.074 1.00 0.00 H new ATOM 0 HB3 HIS A 15 10.699 0.422 0.079 1.00 0.00 H new ATOM 0 HD1 HIS A 15 11.638 -2.006 -1.191 1.00 0.00 H new ATOM 0 HD2 HIS A 15 11.013 1.499 -3.450 1.00 0.00 H new ATOM 0 HE1 HIS A 15 12.983 -2.269 -3.355 1.00 0.00 H new ATOM 229 N CYS A 16 8.148 -2.677 -0.905 1.00 0.00 N ATOM 230 CA CYS A 16 8.075 -4.064 -0.476 1.00 0.00 C ATOM 231 C CYS A 16 9.042 -4.969 -1.231 1.00 0.00 C ATOM 232 O CYS A 16 9.067 -5.002 -2.463 1.00 0.00 O ATOM 233 CB CYS A 16 6.653 -4.599 -0.620 1.00 0.00 C ATOM 234 SG CYS A 16 6.032 -4.637 -2.312 1.00 0.00 S ATOM 0 H CYS A 16 7.432 -2.410 -1.580 1.00 0.00 H new ATOM 0 HA CYS A 16 8.368 -4.076 0.574 1.00 0.00 H new ATOM 0 HB2 CYS A 16 6.616 -5.609 -0.211 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.985 -3.985 -0.016 1.00 0.00 H new ATOM 238 N ALA A 17 9.798 -5.763 -0.471 1.00 0.00 N ATOM 239 CA ALA A 17 10.582 -6.860 -1.015 1.00 0.00 C ATOM 240 C ALA A 17 9.660 -7.962 -1.542 1.00 0.00 C ATOM 241 O ALA A 17 9.956 -8.564 -2.571 1.00 0.00 O ATOM 242 CB ALA A 17 11.522 -7.405 0.063 1.00 0.00 C ATOM 0 H ALA A 17 9.880 -5.659 0.540 1.00 0.00 H new ATOM 0 HA ALA A 17 11.181 -6.495 -1.849 1.00 0.00 H new ATOM 0 HB1 ALA A 17 12.108 -8.227 -0.347 1.00 0.00 H new ATOM 0 HB2 ALA A 17 12.192 -6.612 0.396 1.00 0.00 H new ATOM 0 HB3 ALA A 17 10.936 -7.764 0.909 1.00 0.00 H new ATOM 248 N ARG A 18 8.560 -8.245 -0.829 1.00 0.00 N ATOM 249 CA ARG A 18 7.599 -9.271 -1.210 1.00 0.00 C ATOM 250 C ARG A 18 6.177 -8.885 -0.812 1.00 0.00 C ATOM 251 O ARG A 18 5.973 -8.145 0.153 1.00 0.00 O ATOM 252 CB ARG A 18 7.932 -10.608 -0.527 1.00 0.00 C ATOM 253 CG ARG A 18 9.196 -11.317 -1.028 1.00 0.00 C ATOM 254 CD ARG A 18 9.154 -11.735 -2.510 1.00 0.00 C ATOM 255 NE ARG A 18 7.961 -12.542 -2.826 1.00 0.00 N ATOM 256 CZ ARG A 18 6.852 -12.112 -3.453 1.00 0.00 C ATOM 257 NH1 ARG A 18 6.806 -10.941 -4.092 1.00 0.00 N ATOM 258 NH2 ARG A 18 5.731 -12.832 -3.415 1.00 0.00 N ATOM 0 H ARG A 18 8.317 -7.760 0.035 1.00 0.00 H new ATOM 0 HA ARG A 18 7.661 -9.370 -2.294 1.00 0.00 H new ATOM 0 HB2 ARG A 18 8.038 -10.431 0.543 1.00 0.00 H new ATOM 0 HB3 ARG A 18 7.085 -11.282 -0.657 1.00 0.00 H new ATOM 0 HG2 ARG A 18 10.051 -10.658 -0.874 1.00 0.00 H new ATOM 0 HG3 ARG A 18 9.364 -12.205 -0.419 1.00 0.00 H new ATOM 0 HD2 ARG A 18 9.165 -10.844 -3.138 1.00 0.00 H new ATOM 0 HD3 ARG A 18 10.051 -12.306 -2.751 1.00 0.00 H new ATOM 0 HE ARG A 18 7.979 -13.521 -2.541 1.00 0.00 H new ATOM 0 HH11 ARG A 18 7.630 -10.340 -4.115 1.00 0.00 H new ATOM 0 HH12 ARG A 18 5.947 -10.647 -4.557 1.00 0.00 H new ATOM 0 HH21 ARG A 18 5.710 -13.717 -2.907 1.00 0.00 H new ATOM 0 HH22 ARG A 18 4.894 -12.498 -3.893 1.00 0.00 H new ATOM 269 N ASP A 19 5.213 -9.497 -1.513 1.00 0.00 N ATOM 270 CA ASP A 19 3.801 -9.524 -1.178 1.00 0.00 C ATOM 271 C ASP A 19 3.616 -9.757 0.314 1.00 0.00 C ATOM 272 O ASP A 19 3.071 -8.904 0.998 1.00 0.00 O ATOM 273 CB ASP A 19 3.111 -10.646 -1.969 1.00 0.00 C ATOM 274 CG ASP A 19 3.174 -10.417 -3.465 1.00 0.00 C ATOM 275 OD1 ASP A 19 4.221 -10.803 -4.036 1.00 0.00 O ATOM 276 OD2 ASP A 19 2.198 -9.850 -3.996 1.00 0.00 O ATOM 0 H ASP A 19 5.418 -10.010 -2.371 1.00 0.00 H new ATOM 0 HA ASP A 19 3.355 -8.564 -1.439 1.00 0.00 H new ATOM 0 HB2 ASP A 19 3.582 -11.599 -1.729 1.00 0.00 H new ATOM 0 HB3 ASP A 19 2.069 -10.719 -1.658 1.00 0.00 H new ATOM 280 N ALA A 20 4.077 -10.911 0.810 1.00 0.00 N ATOM 281 CA ALA A 20 3.884 -11.348 2.190 1.00 0.00 C ATOM 282 C ALA A 20 4.333 -10.287 3.195 1.00 0.00 C ATOM 283 O ALA A 20 3.577 -9.953 4.103 1.00 0.00 O ATOM 284 CB ALA A 20 4.621 -12.669 2.419 1.00 0.00 C ATOM 0 H ALA A 20 4.605 -11.578 0.248 1.00 0.00 H new ATOM 0 HA ALA A 20 2.817 -11.501 2.352 1.00 0.00 H new ATOM 0 HB1 ALA A 20 4.475 -12.993 3.450 1.00 0.00 H new ATOM 0 HB2 ALA A 20 4.228 -13.427 1.741 1.00 0.00 H new ATOM 0 HB3 ALA A 20 5.685 -12.529 2.229 1.00 0.00 H new ATOM 290 N TYR A 21 5.543 -9.740 3.032 1.00 0.00 N ATOM 291 CA TYR A 21 6.027 -8.655 3.884 1.00 0.00 C ATOM 292 C TYR A 21 5.010 -7.517 3.938 1.00 0.00 C ATOM 293 O TYR A 21 4.615 -7.063 5.013 1.00 0.00 O ATOM 294 CB TYR A 21 7.382 -8.155 3.363 1.00 0.00 C ATOM 295 CG TYR A 21 7.796 -6.801 3.912 1.00 0.00 C ATOM 296 CD1 TYR A 21 8.215 -6.683 5.250 1.00 0.00 C ATOM 297 CD2 TYR A 21 7.594 -5.643 3.138 1.00 0.00 C ATOM 298 CE1 TYR A 21 8.439 -5.411 5.807 1.00 0.00 C ATOM 299 CE2 TYR A 21 7.813 -4.372 3.698 1.00 0.00 C ATOM 300 CZ TYR A 21 8.228 -4.257 5.034 1.00 0.00 C ATOM 301 OH TYR A 21 8.412 -3.020 5.579 1.00 0.00 O ATOM 0 H TYR A 21 6.205 -10.034 2.314 1.00 0.00 H new ATOM 0 HA TYR A 21 6.158 -9.031 4.899 1.00 0.00 H new ATOM 0 HB2 TYR A 21 8.149 -8.887 3.615 1.00 0.00 H new ATOM 0 HB3 TYR A 21 7.342 -8.097 2.275 1.00 0.00 H new ATOM 0 HD1 TYR A 21 8.365 -7.569 5.849 1.00 0.00 H new ATOM 0 HD2 TYR A 21 7.270 -5.731 2.111 1.00 0.00 H new ATOM 0 HE1 TYR A 21 8.774 -5.321 6.830 1.00 0.00 H new ATOM 0 HE2 TYR A 21 7.662 -3.485 3.101 1.00 0.00 H new ATOM 0 HH TYR A 21 8.224 -2.334 4.905 1.00 0.00 H new ATOM 310 N CYS A 22 4.578 -7.047 2.769 1.00 0.00 N ATOM 311 CA CYS A 22 3.575 -5.998 2.764 1.00 0.00 C ATOM 312 C CYS A 22 2.280 -6.477 3.416 1.00 0.00 C ATOM 313 O CYS A 22 1.702 -5.755 4.211 1.00 0.00 O ATOM 314 CB CYS A 22 3.289 -5.484 1.365 1.00 0.00 C ATOM 315 SG CYS A 22 2.100 -4.132 1.456 1.00 0.00 S ATOM 0 H CYS A 22 4.894 -7.363 1.852 1.00 0.00 H new ATOM 0 HA CYS A 22 3.984 -5.172 3.346 1.00 0.00 H new ATOM 0 HB2 CYS A 22 4.211 -5.141 0.896 1.00 0.00 H new ATOM 0 HB3 CYS A 22 2.895 -6.288 0.743 1.00 0.00 H new ATOM 319 N ASN A 23 1.830 -7.694 3.112 1.00 0.00 N ATOM 320 CA ASN A 23 0.631 -8.306 3.674 1.00 0.00 C ATOM 321 C ASN A 23 0.666 -8.265 5.202 1.00 0.00 C ATOM 322 O ASN A 23 -0.326 -7.875 5.815 1.00 0.00 O ATOM 323 CB ASN A 23 0.421 -9.719 3.086 1.00 0.00 C ATOM 324 CG ASN A 23 0.247 -10.857 4.095 1.00 0.00 C ATOM 325 OD1 ASN A 23 0.946 -11.860 4.027 1.00 0.00 O ATOM 326 ND2 ASN A 23 -0.707 -10.755 5.014 1.00 0.00 N ATOM 0 H ASN A 23 2.308 -8.300 2.445 1.00 0.00 H new ATOM 0 HA ASN A 23 -0.246 -7.727 3.385 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -0.459 -9.694 2.444 1.00 0.00 H new ATOM 0 HB3 ASN A 23 1.274 -9.954 2.449 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -0.864 -11.517 5.673 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -1.283 -9.914 5.060 1.00 0.00 H new ATOM 332 N GLU A 24 1.789 -8.660 5.805 1.00 0.00 N ATOM 333 CA GLU A 24 2.013 -8.567 7.233 1.00 0.00 C ATOM 334 C GLU A 24 1.735 -7.132 7.677 1.00 0.00 C ATOM 335 O GLU A 24 0.931 -6.894 8.582 1.00 0.00 O ATOM 336 CB GLU A 24 3.451 -9.017 7.536 1.00 0.00 C ATOM 337 CG GLU A 24 3.855 -8.692 8.975 1.00 0.00 C ATOM 338 CD GLU A 24 5.291 -9.082 9.292 1.00 0.00 C ATOM 339 OE1 GLU A 24 5.797 -10.033 8.665 1.00 0.00 O ATOM 340 OE2 GLU A 24 5.854 -8.384 10.168 1.00 0.00 O ATOM 0 H GLU A 24 2.578 -9.060 5.297 1.00 0.00 H new ATOM 0 HA GLU A 24 1.342 -9.220 7.791 1.00 0.00 H new ATOM 0 HB2 GLU A 24 3.540 -10.090 7.367 1.00 0.00 H new ATOM 0 HB3 GLU A 24 4.138 -8.528 6.846 1.00 0.00 H new ATOM 0 HG2 GLU A 24 3.727 -7.624 9.150 1.00 0.00 H new ATOM 0 HG3 GLU A 24 3.184 -9.210 9.661 1.00 0.00 H new ATOM 345 N LEU A 25 2.399 -6.169 7.033 1.00 0.00 N ATOM 346 CA LEU A 25 2.212 -4.755 7.343 1.00 0.00 C ATOM 347 C LEU A 25 0.731 -4.355 7.283 1.00 0.00 C ATOM 348 O LEU A 25 0.231 -3.699 8.199 1.00 0.00 O ATOM 349 CB LEU A 25 3.106 -3.894 6.435 1.00 0.00 C ATOM 350 CG LEU A 25 3.181 -2.439 6.913 1.00 0.00 C ATOM 351 CD1 LEU A 25 4.567 -1.876 6.593 1.00 0.00 C ATOM 352 CD2 LEU A 25 2.128 -1.570 6.216 1.00 0.00 C ATOM 0 H LEU A 25 3.074 -6.348 6.290 1.00 0.00 H new ATOM 0 HA LEU A 25 2.524 -4.574 8.372 1.00 0.00 H new ATOM 0 HB2 LEU A 25 4.110 -4.318 6.407 1.00 0.00 H new ATOM 0 HB3 LEU A 25 2.720 -3.921 5.416 1.00 0.00 H new ATOM 0 HG LEU A 25 2.994 -2.424 7.987 1.00 0.00 H new ATOM 0 HD11 LEU A 25 4.626 -0.841 6.931 1.00 0.00 H new ATOM 0 HD12 LEU A 25 5.327 -2.468 7.103 1.00 0.00 H new ATOM 0 HD13 LEU A 25 4.737 -1.917 5.517 1.00 0.00 H new ATOM 0 HD21 LEU A 25 2.207 -0.544 6.576 1.00 0.00 H new ATOM 0 HD22 LEU A 25 2.294 -1.590 5.139 1.00 0.00 H new ATOM 0 HD23 LEU A 25 1.133 -1.957 6.437 1.00 0.00 H new ATOM 363 N CYS A 26 0.023 -4.753 6.223 1.00 0.00 N ATOM 364 CA CYS A 26 -1.388 -4.466 6.014 1.00 0.00 C ATOM 365 C CYS A 26 -2.158 -4.935 7.239 1.00 0.00 C ATOM 366 O CYS A 26 -2.851 -4.140 7.868 1.00 0.00 O ATOM 367 CB CYS A 26 -1.935 -5.145 4.749 1.00 0.00 C ATOM 368 SG CYS A 26 -1.145 -4.744 3.172 1.00 0.00 S ATOM 0 H CYS A 26 0.434 -5.300 5.467 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.510 -3.392 5.872 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -1.870 -6.224 4.892 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -2.993 -4.898 4.666 1.00 0.00 H new ATOM 372 N THR A 27 -1.996 -6.201 7.627 1.00 0.00 N ATOM 373 CA THR A 27 -2.696 -6.736 8.785 1.00 0.00 C ATOM 374 C THR A 27 -2.325 -5.990 10.068 1.00 0.00 C ATOM 375 O THR A 27 -3.193 -5.734 10.898 1.00 0.00 O ATOM 376 CB THR A 27 -2.500 -8.254 8.865 1.00 0.00 C ATOM 377 OG1 THR A 27 -1.167 -8.632 8.588 1.00 0.00 O ATOM 378 CG2 THR A 27 -3.388 -8.917 7.810 1.00 0.00 C ATOM 0 H THR A 27 -1.387 -6.869 7.155 1.00 0.00 H new ATOM 0 HA THR A 27 -3.766 -6.566 8.666 1.00 0.00 H new ATOM 0 HB THR A 27 -2.754 -8.567 9.878 1.00 0.00 H new ATOM 0 HG1 THR A 27 -0.575 -7.862 8.719 1.00 0.00 H new ATOM 0 HG21 THR A 27 -3.260 -9.999 7.854 1.00 0.00 H new ATOM 0 HG22 THR A 27 -4.431 -8.667 8.003 1.00 0.00 H new ATOM 0 HG23 THR A 27 -3.106 -8.558 6.820 1.00 0.00 H new ATOM 386 N LYS A 28 -1.064 -5.573 10.207 1.00 0.00 N ATOM 387 CA LYS A 28 -0.636 -4.730 11.315 1.00 0.00 C ATOM 388 C LYS A 28 -1.386 -3.390 11.315 1.00 0.00 C ATOM 389 O LYS A 28 -1.692 -2.858 12.378 1.00 0.00 O ATOM 390 CB LYS A 28 0.893 -4.548 11.269 1.00 0.00 C ATOM 391 CG LYS A 28 1.539 -5.099 12.549 1.00 0.00 C ATOM 392 CD LYS A 28 3.075 -5.100 12.508 1.00 0.00 C ATOM 393 CE LYS A 28 3.613 -6.107 11.477 1.00 0.00 C ATOM 394 NZ LYS A 28 5.062 -6.358 11.624 1.00 0.00 N ATOM 0 H LYS A 28 -0.317 -5.812 9.555 1.00 0.00 H new ATOM 0 HA LYS A 28 -0.886 -5.220 12.256 1.00 0.00 H new ATOM 0 HB2 LYS A 28 1.300 -5.062 10.399 1.00 0.00 H new ATOM 0 HB3 LYS A 28 1.136 -3.491 11.158 1.00 0.00 H new ATOM 0 HG2 LYS A 28 1.206 -4.504 13.400 1.00 0.00 H new ATOM 0 HG3 LYS A 28 1.187 -6.117 12.715 1.00 0.00 H new ATOM 0 HD2 LYS A 28 3.434 -4.100 12.263 1.00 0.00 H new ATOM 0 HD3 LYS A 28 3.466 -5.345 13.495 1.00 0.00 H new ATOM 0 HE2 LYS A 28 3.074 -7.049 11.580 1.00 0.00 H new ATOM 0 HE3 LYS A 28 3.414 -5.733 10.473 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 5.262 -7.360 11.429 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 5.587 -5.763 10.952 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 5.357 -6.128 12.594 1.00 0.00 H new ATOM 404 N ASN A 29 -1.682 -2.847 10.129 1.00 0.00 N ATOM 405 CA ASN A 29 -2.433 -1.601 9.977 1.00 0.00 C ATOM 406 C ASN A 29 -3.949 -1.831 10.036 1.00 0.00 C ATOM 407 O ASN A 29 -4.698 -0.882 10.257 1.00 0.00 O ATOM 408 CB ASN A 29 -2.027 -0.887 8.680 1.00 0.00 C ATOM 409 CG ASN A 29 -0.671 -0.202 8.821 1.00 0.00 C ATOM 410 OD1 ASN A 29 -0.592 1.019 8.905 1.00 0.00 O ATOM 411 ND2 ASN A 29 0.411 -0.972 8.852 1.00 0.00 N ATOM 0 H ASN A 29 -1.404 -3.265 9.241 1.00 0.00 H new ATOM 0 HA ASN A 29 -2.181 -0.957 10.820 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -1.989 -1.608 7.863 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -2.784 -0.148 8.418 1.00 0.00 H new ATOM 0 HD21 ASN A 29 1.335 -0.550 8.948 1.00 0.00 H new ATOM 0 HD22 ASN A 29 0.318 -1.985 8.780 1.00 0.00 H new ATOM 417 N GLY A 30 -4.404 -3.071 9.841 1.00 0.00 N ATOM 418 CA GLY A 30 -5.799 -3.476 9.983 1.00 0.00 C ATOM 419 C GLY A 30 -6.504 -3.682 8.640 1.00 0.00 C ATOM 420 O GLY A 30 -7.731 -3.692 8.593 1.00 0.00 O ATOM 0 H GLY A 30 -3.792 -3.841 9.572 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -5.846 -4.402 10.557 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -6.335 -2.719 10.555 1.00 0.00 H new ATOM 424 N ALA A 31 -5.742 -3.876 7.562 1.00 0.00 N ATOM 425 CA ALA A 31 -6.233 -4.294 6.257 1.00 0.00 C ATOM 426 C ALA A 31 -6.095 -5.811 6.155 1.00 0.00 C ATOM 427 O ALA A 31 -5.123 -6.364 6.662 1.00 0.00 O ATOM 428 CB ALA A 31 -5.425 -3.576 5.174 1.00 0.00 C ATOM 0 H ALA A 31 -4.731 -3.740 7.579 1.00 0.00 H new ATOM 0 HA ALA A 31 -7.283 -4.033 6.123 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -5.783 -3.881 4.191 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -5.544 -2.498 5.286 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -4.371 -3.837 5.273 1.00 0.00 H new ATOM 434 N LYS A 32 -7.060 -6.491 5.525 1.00 0.00 N ATOM 435 CA LYS A 32 -7.133 -7.955 5.554 1.00 0.00 C ATOM 436 C LYS A 32 -5.838 -8.619 5.072 1.00 0.00 C ATOM 437 O LYS A 32 -5.449 -9.666 5.582 1.00 0.00 O ATOM 438 CB LYS A 32 -8.366 -8.468 4.783 1.00 0.00 C ATOM 439 CG LYS A 32 -8.135 -8.590 3.265 1.00 0.00 C ATOM 440 CD LYS A 32 -9.407 -8.817 2.432 1.00 0.00 C ATOM 441 CE LYS A 32 -10.281 -7.566 2.538 1.00 0.00 C ATOM 442 NZ LYS A 32 -11.371 -7.460 1.550 1.00 0.00 N ATOM 0 H LYS A 32 -7.804 -6.047 4.987 1.00 0.00 H new ATOM 0 HA LYS A 32 -7.252 -8.246 6.598 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -8.652 -9.443 5.178 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -9.203 -7.793 4.962 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -7.645 -7.682 2.913 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -7.447 -9.415 3.082 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -9.149 -9.013 1.391 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -9.948 -9.690 2.796 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -10.717 -7.533 3.537 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -9.641 -6.689 2.441 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -11.689 -6.472 1.489 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -11.027 -7.771 0.619 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -12.166 -8.062 1.845 1.00 0.00 H new ATOM 452 N SER A 33 -5.199 -8.029 4.059 1.00 0.00 N ATOM 453 CA SER A 33 -4.019 -8.556 3.398 1.00 0.00 C ATOM 454 C SER A 33 -3.540 -7.488 2.417 1.00 0.00 C ATOM 455 O SER A 33 -4.102 -6.391 2.375 1.00 0.00 O ATOM 456 CB SER A 33 -4.360 -9.879 2.685 1.00 0.00 C ATOM 457 OG SER A 33 -5.393 -9.695 1.733 1.00 0.00 O ATOM 0 H SER A 33 -5.506 -7.139 3.668 1.00 0.00 H new ATOM 0 HA SER A 33 -3.227 -8.780 4.112 1.00 0.00 H new ATOM 0 HB2 SER A 33 -3.470 -10.268 2.190 1.00 0.00 H new ATOM 0 HB3 SER A 33 -4.667 -10.623 3.420 1.00 0.00 H new ATOM 0 HG SER A 33 -5.589 -10.549 1.294 1.00 0.00 H new ATOM 462 N GLY A 34 -2.548 -7.827 1.593 1.00 0.00 N ATOM 463 CA GLY A 34 -2.097 -7.004 0.490 1.00 0.00 C ATOM 464 C GLY A 34 -1.333 -7.873 -0.496 1.00 0.00 C ATOM 465 O GLY A 34 -1.181 -9.073 -0.263 1.00 0.00 O ATOM 0 H GLY A 34 -2.030 -8.701 1.683 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -2.949 -6.535 -0.003 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -1.459 -6.200 0.857 1.00 0.00 H new ATOM 469 N SER A 35 -0.868 -7.268 -1.587 1.00 0.00 N ATOM 470 CA SER A 35 -0.060 -7.901 -2.614 1.00 0.00 C ATOM 471 C SER A 35 0.735 -6.795 -3.298 1.00 0.00 C ATOM 472 O SER A 35 0.350 -5.624 -3.244 1.00 0.00 O ATOM 473 CB SER A 35 -0.954 -8.671 -3.593 1.00 0.00 C ATOM 474 OG SER A 35 -0.242 -9.162 -4.712 1.00 0.00 O ATOM 0 H SER A 35 -1.054 -6.284 -1.783 1.00 0.00 H new ATOM 0 HA SER A 35 0.627 -8.634 -2.191 1.00 0.00 H new ATOM 0 HB2 SER A 35 -1.423 -9.505 -3.071 1.00 0.00 H new ATOM 0 HB3 SER A 35 -1.757 -8.018 -3.936 1.00 0.00 H new ATOM 0 HG SER A 35 0.528 -9.685 -4.406 1.00 0.00 H new ATOM 479 N CYS A 36 1.856 -7.171 -3.904 1.00 0.00 N ATOM 480 CA CYS A 36 2.842 -6.266 -4.460 1.00 0.00 C ATOM 481 C CYS A 36 2.885 -6.406 -5.974 1.00 0.00 C ATOM 482 O CYS A 36 3.699 -7.172 -6.487 1.00 0.00 O ATOM 483 CB CYS A 36 4.208 -6.525 -3.825 1.00 0.00 C ATOM 484 SG CYS A 36 4.331 -5.815 -2.172 1.00 0.00 S ATOM 0 H CYS A 36 2.107 -8.152 -4.023 1.00 0.00 H new ATOM 0 HA CYS A 36 2.562 -5.238 -4.232 1.00 0.00 H new ATOM 0 HB2 CYS A 36 4.385 -7.599 -3.772 1.00 0.00 H new ATOM 0 HB3 CYS A 36 4.988 -6.104 -4.459 1.00 0.00 H new ATOM 488 N PRO A 37 2.047 -5.670 -6.723 1.00 0.00 N ATOM 489 CA PRO A 37 2.266 -5.538 -8.149 1.00 0.00 C ATOM 490 C PRO A 37 3.641 -4.900 -8.359 1.00 0.00 C ATOM 491 O PRO A 37 3.925 -3.854 -7.779 1.00 0.00 O ATOM 492 CB PRO A 37 1.129 -4.651 -8.666 1.00 0.00 C ATOM 493 CG PRO A 37 0.722 -3.832 -7.443 1.00 0.00 C ATOM 494 CD PRO A 37 0.973 -4.792 -6.280 1.00 0.00 C ATOM 0 HA PRO A 37 2.261 -6.488 -8.684 1.00 0.00 H new ATOM 0 HB2 PRO A 37 1.461 -4.011 -9.484 1.00 0.00 H new ATOM 0 HB3 PRO A 37 0.298 -5.246 -9.044 1.00 0.00 H new ATOM 0 HG2 PRO A 37 1.317 -2.923 -7.351 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -0.323 -3.525 -7.493 1.00 0.00 H new ATOM 0 HD2 PRO A 37 1.257 -4.250 -5.378 1.00 0.00 H new ATOM 0 HD3 PRO A 37 0.075 -5.361 -6.040 1.00 0.00 H new ATOM 499 N TYR A 38 4.488 -5.551 -9.161 1.00 0.00 N ATOM 500 CA TYR A 38 5.780 -5.034 -9.603 1.00 0.00 C ATOM 501 C TYR A 38 5.670 -4.467 -11.020 1.00 0.00 C ATOM 502 O TYR A 38 6.320 -3.478 -11.354 1.00 0.00 O ATOM 503 CB TYR A 38 6.833 -6.142 -9.522 1.00 0.00 C ATOM 504 CG TYR A 38 7.227 -6.471 -8.094 1.00 0.00 C ATOM 505 CD1 TYR A 38 8.089 -5.608 -7.391 1.00 0.00 C ATOM 506 CD2 TYR A 38 6.604 -7.534 -7.416 1.00 0.00 C ATOM 507 CE1 TYR A 38 8.293 -5.782 -6.011 1.00 0.00 C ATOM 508 CE2 TYR A 38 6.816 -7.712 -6.037 1.00 0.00 C ATOM 509 CZ TYR A 38 7.636 -6.819 -5.327 1.00 0.00 C ATOM 510 OH TYR A 38 7.749 -6.943 -3.975 1.00 0.00 O ATOM 0 H TYR A 38 4.285 -6.480 -9.530 1.00 0.00 H new ATOM 0 HA TYR A 38 6.089 -4.220 -8.947 1.00 0.00 H new ATOM 0 HB2 TYR A 38 6.447 -7.040 -10.004 1.00 0.00 H new ATOM 0 HB3 TYR A 38 7.719 -5.837 -10.078 1.00 0.00 H new ATOM 0 HD1 TYR A 38 8.595 -4.810 -7.914 1.00 0.00 H new ATOM 0 HD2 TYR A 38 5.962 -8.215 -7.955 1.00 0.00 H new ATOM 0 HE1 TYR A 38 8.955 -5.118 -5.476 1.00 0.00 H new ATOM 0 HE2 TYR A 38 6.347 -8.538 -5.522 1.00 0.00 H new ATOM 0 HH TYR A 38 8.239 -6.174 -3.616 1.00 0.00 H new ATOM 519 N LEU A 39 4.834 -5.101 -11.847 1.00 0.00 N ATOM 520 CA LEU A 39 4.542 -4.693 -13.217 1.00 0.00 C ATOM 521 C LEU A 39 3.058 -4.353 -13.425 1.00 0.00 C ATOM 522 O LEU A 39 2.634 -4.146 -14.563 1.00 0.00 O ATOM 523 CB LEU A 39 5.033 -5.784 -14.187 1.00 0.00 C ATOM 524 CG LEU A 39 4.630 -7.231 -13.834 1.00 0.00 C ATOM 525 CD1 LEU A 39 3.114 -7.442 -13.746 1.00 0.00 C ATOM 526 CD2 LEU A 39 5.194 -8.171 -14.905 1.00 0.00 C ATOM 0 H LEU A 39 4.326 -5.941 -11.568 1.00 0.00 H new ATOM 0 HA LEU A 39 5.081 -3.769 -13.427 1.00 0.00 H new ATOM 0 HB2 LEU A 39 4.654 -5.555 -15.183 1.00 0.00 H new ATOM 0 HB3 LEU A 39 6.121 -5.733 -14.240 1.00 0.00 H new ATOM 0 HG LEU A 39 5.038 -7.443 -12.846 1.00 0.00 H new ATOM 0 HD11 LEU A 39 2.905 -8.482 -13.494 1.00 0.00 H new ATOM 0 HD12 LEU A 39 2.700 -6.792 -12.975 1.00 0.00 H new ATOM 0 HD13 LEU A 39 2.657 -7.202 -14.706 1.00 0.00 H new ATOM 0 HD21 LEU A 39 4.917 -9.199 -14.669 1.00 0.00 H new ATOM 0 HD22 LEU A 39 4.786 -7.900 -15.879 1.00 0.00 H new ATOM 0 HD23 LEU A 39 6.280 -8.084 -14.930 1.00 0.00 H new ATOM 537 N GLY A 40 2.265 -4.257 -12.352 1.00 0.00 N ATOM 538 CA GLY A 40 0.806 -4.229 -12.428 1.00 0.00 C ATOM 539 C GLY A 40 0.235 -2.808 -12.441 1.00 0.00 C ATOM 540 O GLY A 40 0.644 -1.975 -13.259 1.00 0.00 O ATOM 0 H GLY A 40 2.624 -4.196 -11.399 1.00 0.00 H new ATOM 0 HA2 GLY A 40 0.484 -4.752 -13.329 1.00 0.00 H new ATOM 0 HA3 GLY A 40 0.393 -4.773 -11.579 1.00 0.00 H new ATOM 544 N GLU A 41 -0.730 -2.541 -11.555 1.00 0.00 N ATOM 545 CA GLU A 41 -1.350 -1.235 -11.385 1.00 0.00 C ATOM 546 C GLU A 41 -0.282 -0.232 -10.946 1.00 0.00 C ATOM 547 O GLU A 41 0.393 -0.461 -9.942 1.00 0.00 O ATOM 548 CB GLU A 41 -2.460 -1.328 -10.331 1.00 0.00 C ATOM 549 CG GLU A 41 -3.614 -2.246 -10.747 1.00 0.00 C ATOM 550 CD GLU A 41 -4.664 -2.311 -9.643 1.00 0.00 C ATOM 551 OE1 GLU A 41 -5.287 -1.256 -9.382 1.00 0.00 O ATOM 552 OE2 GLU A 41 -4.784 -3.394 -9.033 1.00 0.00 O ATOM 0 H GLU A 41 -1.106 -3.248 -10.924 1.00 0.00 H new ATOM 0 HA GLU A 41 -1.789 -0.904 -12.326 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -2.034 -1.692 -9.396 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -2.851 -0.329 -10.136 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -4.067 -1.878 -11.667 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -3.235 -3.246 -10.956 1.00 0.00 H new ATOM 557 N HIS A 42 -0.104 0.850 -11.713 1.00 0.00 N ATOM 558 CA HIS A 42 1.010 1.791 -11.570 1.00 0.00 C ATOM 559 C HIS A 42 2.357 1.058 -11.458 1.00 0.00 C ATOM 560 O HIS A 42 3.294 1.516 -10.810 1.00 0.00 O ATOM 561 CB HIS A 42 0.748 2.779 -10.425 1.00 0.00 C ATOM 562 CG HIS A 42 -0.349 3.760 -10.742 1.00 0.00 C ATOM 563 ND1 HIS A 42 -0.219 4.917 -11.478 1.00 0.00 N ATOM 564 CD2 HIS A 42 -1.658 3.646 -10.376 1.00 0.00 C ATOM 565 CE1 HIS A 42 -1.435 5.485 -11.550 1.00 0.00 C ATOM 566 NE2 HIS A 42 -2.344 4.750 -10.890 1.00 0.00 N ATOM 0 H HIS A 42 -0.745 1.100 -12.466 1.00 0.00 H new ATOM 0 HA HIS A 42 1.079 2.390 -12.478 1.00 0.00 H new ATOM 0 HB2 HIS A 42 0.484 2.224 -9.525 1.00 0.00 H new ATOM 0 HB3 HIS A 42 1.665 3.325 -10.205 1.00 0.00 H new ATOM 0 HD2 HIS A 42 -2.088 2.845 -9.793 1.00 0.00 H new ATOM 0 HE1 HIS A 42 -1.651 6.407 -12.068 1.00 0.00 H new ATOM 0 HE2 HIS A 42 -3.337 4.956 -10.785 1.00 0.00 H new ATOM 573 N LYS A 43 2.449 -0.074 -12.159 1.00 0.00 N ATOM 574 CA LYS A 43 3.574 -0.967 -12.222 1.00 0.00 C ATOM 575 C LYS A 43 3.987 -1.475 -10.839 1.00 0.00 C ATOM 576 O LYS A 43 3.570 -2.578 -10.479 1.00 0.00 O ATOM 577 CB LYS A 43 4.695 -0.401 -13.101 1.00 0.00 C ATOM 578 CG LYS A 43 4.489 -0.716 -14.596 1.00 0.00 C ATOM 579 CD LYS A 43 3.334 0.057 -15.262 1.00 0.00 C ATOM 580 CE LYS A 43 2.537 -0.779 -16.280 1.00 0.00 C ATOM 581 NZ LYS A 43 1.778 -1.894 -15.666 1.00 0.00 N ATOM 0 H LYS A 43 1.673 -0.401 -12.735 1.00 0.00 H new ATOM 0 HA LYS A 43 3.272 -1.877 -12.739 1.00 0.00 H new ATOM 0 HB2 LYS A 43 4.749 0.679 -12.965 1.00 0.00 H new ATOM 0 HB3 LYS A 43 5.651 -0.812 -12.775 1.00 0.00 H new ATOM 0 HG2 LYS A 43 5.413 -0.495 -15.131 1.00 0.00 H new ATOM 0 HG3 LYS A 43 4.305 -1.785 -14.707 1.00 0.00 H new ATOM 0 HD2 LYS A 43 2.655 0.416 -14.489 1.00 0.00 H new ATOM 0 HD3 LYS A 43 3.738 0.936 -15.764 1.00 0.00 H new ATOM 0 HE2 LYS A 43 1.843 -0.126 -16.810 1.00 0.00 H new ATOM 0 HE3 LYS A 43 3.224 -1.184 -17.023 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 1.089 -2.263 -16.351 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 2.435 -2.652 -15.393 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 1.277 -1.550 -14.822 1.00 0.00 H new ATOM 591 N PHE A 44 4.793 -0.708 -10.099 1.00 0.00 N ATOM 592 CA PHE A 44 5.398 -1.137 -8.843 1.00 0.00 C ATOM 593 C PHE A 44 4.794 -0.377 -7.665 1.00 0.00 C ATOM 594 O PHE A 44 4.945 0.841 -7.582 1.00 0.00 O ATOM 595 CB PHE A 44 6.925 -0.990 -8.878 1.00 0.00 C ATOM 596 CG PHE A 44 7.654 -1.313 -7.577 1.00 0.00 C ATOM 597 CD1 PHE A 44 7.183 -2.304 -6.687 1.00 0.00 C ATOM 598 CD2 PHE A 44 8.817 -0.591 -7.246 1.00 0.00 C ATOM 599 CE1 PHE A 44 7.808 -2.493 -5.443 1.00 0.00 C ATOM 600 CE2 PHE A 44 9.483 -0.834 -6.032 1.00 0.00 C ATOM 601 CZ PHE A 44 8.970 -1.771 -5.121 1.00 0.00 C ATOM 0 H PHE A 44 5.045 0.244 -10.364 1.00 0.00 H new ATOM 0 HA PHE A 44 5.178 -2.196 -8.709 1.00 0.00 H new ATOM 0 HB2 PHE A 44 7.316 -1.639 -9.662 1.00 0.00 H new ATOM 0 HB3 PHE A 44 7.166 0.034 -9.163 1.00 0.00 H new ATOM 0 HD1 PHE A 44 6.339 -2.919 -6.964 1.00 0.00 H new ATOM 0 HD2 PHE A 44 9.199 0.153 -7.929 1.00 0.00 H new ATOM 0 HE1 PHE A 44 7.395 -3.194 -4.733 1.00 0.00 H new ATOM 0 HE2 PHE A 44 10.392 -0.298 -5.800 1.00 0.00 H new ATOM 0 HZ PHE A 44 9.466 -1.936 -4.176 1.00 0.00 H new ATOM 610 N ALA A 45 4.148 -1.096 -6.743 1.00 0.00 N ATOM 611 CA ALA A 45 3.640 -0.562 -5.489 1.00 0.00 C ATOM 612 C ALA A 45 3.281 -1.741 -4.581 1.00 0.00 C ATOM 613 O ALA A 45 3.508 -2.889 -4.959 1.00 0.00 O ATOM 614 CB ALA A 45 2.415 0.316 -5.776 1.00 0.00 C ATOM 0 H ALA A 45 3.962 -2.092 -6.857 1.00 0.00 H new ATOM 0 HA ALA A 45 4.387 0.056 -4.991 1.00 0.00 H new ATOM 0 HB1 ALA A 45 2.029 0.720 -4.840 1.00 0.00 H new ATOM 0 HB2 ALA A 45 2.701 1.136 -6.434 1.00 0.00 H new ATOM 0 HB3 ALA A 45 1.643 -0.283 -6.258 1.00 0.00 H new ATOM 620 N CYS A 46 2.685 -1.472 -3.413 1.00 0.00 N ATOM 621 CA CYS A 46 1.946 -2.481 -2.664 1.00 0.00 C ATOM 622 C CYS A 46 0.507 -2.026 -2.477 1.00 0.00 C ATOM 623 O CYS A 46 0.273 -0.959 -1.909 1.00 0.00 O ATOM 624 CB CYS A 46 2.527 -2.766 -1.284 1.00 0.00 C ATOM 625 SG CYS A 46 1.440 -3.972 -0.487 1.00 0.00 S ATOM 0 H CYS A 46 2.704 -0.554 -2.968 1.00 0.00 H new ATOM 0 HA CYS A 46 2.012 -3.397 -3.250 1.00 0.00 H new ATOM 0 HB2 CYS A 46 3.541 -3.157 -1.366 1.00 0.00 H new ATOM 0 HB3 CYS A 46 2.585 -1.851 -0.694 1.00 0.00 H new ATOM 629 N TYR A 47 -0.444 -2.847 -2.921 1.00 0.00 N ATOM 630 CA TYR A 47 -1.846 -2.703 -2.578 1.00 0.00 C ATOM 631 C TYR A 47 -2.084 -3.393 -1.240 1.00 0.00 C ATOM 632 O TYR A 47 -1.743 -4.566 -1.099 1.00 0.00 O ATOM 633 CB TYR A 47 -2.706 -3.371 -3.658 1.00 0.00 C ATOM 634 CG TYR A 47 -3.498 -2.406 -4.503 1.00 0.00 C ATOM 635 CD1 TYR A 47 -4.680 -1.830 -4.003 1.00 0.00 C ATOM 636 CD2 TYR A 47 -3.076 -2.120 -5.810 1.00 0.00 C ATOM 637 CE1 TYR A 47 -5.484 -1.042 -4.843 1.00 0.00 C ATOM 638 CE2 TYR A 47 -3.839 -1.263 -6.614 1.00 0.00 C ATOM 639 CZ TYR A 47 -5.087 -0.804 -6.172 1.00 0.00 C ATOM 640 OH TYR A 47 -5.938 -0.207 -7.050 1.00 0.00 O ATOM 0 H TYR A 47 -0.253 -3.638 -3.536 1.00 0.00 H new ATOM 0 HA TYR A 47 -2.113 -1.648 -2.511 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -2.059 -3.960 -4.309 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -3.395 -4.067 -3.179 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -4.969 -1.993 -2.975 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -2.167 -2.558 -6.195 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -6.405 -0.620 -4.470 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -3.464 -0.955 -7.579 1.00 0.00 H new ATOM 0 HH TYR A 47 -5.911 -0.683 -7.906 1.00 0.00 H new ATOM 649 N CYS A 48 -2.727 -2.703 -0.299 1.00 0.00 N ATOM 650 CA CYS A 48 -3.402 -3.335 0.825 1.00 0.00 C ATOM 651 C CYS A 48 -4.899 -3.371 0.494 1.00 0.00 C ATOM 652 O CYS A 48 -5.377 -2.642 -0.383 1.00 0.00 O ATOM 653 CB CYS A 48 -3.121 -2.592 2.140 1.00 0.00 C ATOM 654 SG CYS A 48 -1.466 -2.716 2.864 1.00 0.00 S ATOM 0 H CYS A 48 -2.792 -1.685 -0.298 1.00 0.00 H new ATOM 0 HA CYS A 48 -3.029 -4.348 0.975 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -3.333 -1.535 1.976 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -3.835 -2.949 2.882 1.00 0.00 H new ATOM 658 N LYS A 49 -5.635 -4.252 1.169 1.00 0.00 N ATOM 659 CA LYS A 49 -7.047 -4.519 0.936 1.00 0.00 C ATOM 660 C LYS A 49 -7.813 -4.386 2.256 1.00 0.00 C ATOM 661 O LYS A 49 -7.370 -4.942 3.259 1.00 0.00 O ATOM 662 CB LYS A 49 -7.162 -5.936 0.348 1.00 0.00 C ATOM 663 CG LYS A 49 -6.402 -6.108 -0.981 1.00 0.00 C ATOM 664 CD LYS A 49 -7.062 -5.266 -2.070 1.00 0.00 C ATOM 665 CE LYS A 49 -6.452 -5.460 -3.460 1.00 0.00 C ATOM 666 NZ LYS A 49 -7.070 -4.531 -4.434 1.00 0.00 N ATOM 0 H LYS A 49 -5.246 -4.820 1.922 1.00 0.00 H new ATOM 0 HA LYS A 49 -7.480 -3.806 0.235 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -6.780 -6.655 1.073 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -8.214 -6.172 0.190 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -5.362 -5.807 -0.857 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -6.397 -7.158 -1.274 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -8.123 -5.512 -2.112 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -6.989 -4.214 -1.796 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -5.376 -5.289 -3.418 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -6.599 -6.489 -3.787 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -6.927 -4.893 -5.398 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -8.089 -4.453 -4.241 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -6.629 -3.593 -4.348 1.00 0.00 H new ATOM 676 N ASP A 50 -8.937 -3.659 2.263 1.00 0.00 N ATOM 677 CA ASP A 50 -9.727 -3.287 3.436 1.00 0.00 C ATOM 678 C ASP A 50 -8.967 -2.307 4.337 1.00 0.00 C ATOM 679 O ASP A 50 -8.997 -2.393 5.561 1.00 0.00 O ATOM 680 CB ASP A 50 -10.277 -4.525 4.164 1.00 0.00 C ATOM 681 CG ASP A 50 -11.553 -5.077 3.544 1.00 0.00 C ATOM 682 OD1 ASP A 50 -11.704 -4.985 2.305 1.00 0.00 O ATOM 683 OD2 ASP A 50 -12.294 -5.761 4.276 1.00 0.00 O ATOM 0 H ASP A 50 -9.340 -3.295 1.399 1.00 0.00 H new ATOM 0 HA ASP A 50 -10.608 -2.741 3.099 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -9.516 -5.305 4.164 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -10.470 -4.268 5.206 1.00 0.00 H new ATOM 687 N LEU A 51 -8.333 -1.307 3.726 1.00 0.00 N ATOM 688 CA LEU A 51 -7.827 -0.135 4.417 1.00 0.00 C ATOM 689 C LEU A 51 -8.993 0.591 5.096 1.00 0.00 C ATOM 690 O LEU A 51 -9.885 1.070 4.382 1.00 0.00 O ATOM 691 CB LEU A 51 -7.201 0.841 3.409 1.00 0.00 C ATOM 692 CG LEU A 51 -5.821 0.478 2.857 1.00 0.00 C ATOM 693 CD1 LEU A 51 -4.766 0.249 3.941 1.00 0.00 C ATOM 694 CD2 LEU A 51 -5.935 -0.691 1.884 1.00 0.00 C ATOM 0 H LEU A 51 -8.157 -1.294 2.721 1.00 0.00 H new ATOM 0 HA LEU A 51 -7.083 -0.455 5.147 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -7.886 0.945 2.568 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -7.129 1.819 3.884 1.00 0.00 H new ATOM 0 HG LEU A 51 -5.455 1.344 2.306 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -3.814 -0.004 3.474 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -4.650 1.157 4.533 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -5.081 -0.569 4.589 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -4.947 -0.940 1.498 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -6.351 -1.556 2.401 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -6.589 -0.414 1.057 1.00 0.00 H new ATOM 705 N PRO A 52 -8.985 0.770 6.428 1.00 0.00 N ATOM 706 CA PRO A 52 -9.970 1.603 7.094 1.00 0.00 C ATOM 707 C PRO A 52 -9.751 3.072 6.715 1.00 0.00 C ATOM 708 O PRO A 52 -8.623 3.491 6.433 1.00 0.00 O ATOM 709 CB PRO A 52 -9.789 1.340 8.590 1.00 0.00 C ATOM 710 CG PRO A 52 -8.307 0.983 8.703 1.00 0.00 C ATOM 711 CD PRO A 52 -8.003 0.271 7.383 1.00 0.00 C ATOM 0 HA PRO A 52 -10.993 1.371 6.798 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -10.039 2.217 9.187 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -10.427 0.527 8.936 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -7.690 1.872 8.830 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -8.115 0.337 9.560 1.00 0.00 H new ATOM 0 HD2 PRO A 52 -6.988 0.485 7.048 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -8.081 -0.810 7.495 1.00 0.00 H new ATOM 716 N ASP A 53 -10.846 3.832 6.643 1.00 0.00 N ATOM 717 CA ASP A 53 -10.945 5.184 6.102 1.00 0.00 C ATOM 718 C ASP A 53 -9.804 6.092 6.544 1.00 0.00 C ATOM 719 O ASP A 53 -9.183 6.757 5.719 1.00 0.00 O ATOM 720 CB ASP A 53 -12.317 5.756 6.460 1.00 0.00 C ATOM 721 CG ASP A 53 -13.396 4.876 5.850 1.00 0.00 C ATOM 722 OD1 ASP A 53 -13.506 3.734 6.350 1.00 0.00 O ATOM 723 OD2 ASP A 53 -14.005 5.320 4.854 1.00 0.00 O ATOM 0 H ASP A 53 -11.746 3.494 6.985 1.00 0.00 H new ATOM 0 HA ASP A 53 -10.847 5.131 5.018 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -12.435 5.800 7.543 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -12.408 6.776 6.087 1.00 0.00 H new ATOM 727 N ASN A 54 -9.525 6.092 7.848 1.00 0.00 N ATOM 728 CA ASN A 54 -8.477 6.902 8.457 1.00 0.00 C ATOM 729 C ASN A 54 -7.126 6.750 7.752 1.00 0.00 C ATOM 730 O ASN A 54 -6.393 7.726 7.612 1.00 0.00 O ATOM 731 CB ASN A 54 -8.341 6.533 9.936 1.00 0.00 C ATOM 732 CG ASN A 54 -7.275 7.377 10.616 1.00 0.00 C ATOM 733 OD1 ASN A 54 -7.446 8.576 10.799 1.00 0.00 O ATOM 734 ND2 ASN A 54 -6.171 6.760 11.018 1.00 0.00 N ATOM 0 H ASN A 54 -10.032 5.517 8.521 1.00 0.00 H new ATOM 0 HA ASN A 54 -8.771 7.947 8.354 1.00 0.00 H new ATOM 0 HB2 ASN A 54 -9.297 6.676 10.439 1.00 0.00 H new ATOM 0 HB3 ASN A 54 -8.087 5.477 10.028 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -5.437 7.286 11.493 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -6.056 5.760 10.852 1.00 0.00 H new ATOM 740 N VAL A 55 -6.763 5.532 7.336 1.00 0.00 N ATOM 741 CA VAL A 55 -5.467 5.295 6.713 1.00 0.00 C ATOM 742 C VAL A 55 -5.474 5.930 5.313 1.00 0.00 C ATOM 743 O VAL A 55 -6.347 5.592 4.507 1.00 0.00 O ATOM 744 CB VAL A 55 -5.154 3.788 6.679 1.00 0.00 C ATOM 745 CG1 VAL A 55 -3.809 3.519 5.987 1.00 0.00 C ATOM 746 CG2 VAL A 55 -5.078 3.229 8.105 1.00 0.00 C ATOM 0 H VAL A 55 -7.349 4.702 7.421 1.00 0.00 H new ATOM 0 HA VAL A 55 -4.671 5.760 7.295 1.00 0.00 H new ATOM 0 HB VAL A 55 -5.955 3.301 6.123 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -3.613 2.447 5.977 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -3.846 3.891 4.963 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -3.012 4.028 6.529 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -4.856 2.163 8.066 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -4.291 3.744 8.656 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -6.033 3.383 8.608 1.00 0.00 H new ATOM 756 N PRO A 56 -4.547 6.855 5.007 1.00 0.00 N ATOM 757 CA PRO A 56 -4.536 7.566 3.740 1.00 0.00 C ATOM 758 C PRO A 56 -4.073 6.654 2.602 1.00 0.00 C ATOM 759 O PRO A 56 -3.337 5.691 2.816 1.00 0.00 O ATOM 760 CB PRO A 56 -3.581 8.745 3.941 1.00 0.00 C ATOM 761 CG PRO A 56 -2.588 8.209 4.972 1.00 0.00 C ATOM 762 CD PRO A 56 -3.469 7.331 5.862 1.00 0.00 C ATOM 0 HA PRO A 56 -5.532 7.908 3.459 1.00 0.00 H new ATOM 0 HB2 PRO A 56 -3.086 9.027 3.012 1.00 0.00 H new ATOM 0 HB3 PRO A 56 -4.103 9.630 4.305 1.00 0.00 H new ATOM 0 HG2 PRO A 56 -1.787 7.636 4.504 1.00 0.00 H new ATOM 0 HG3 PRO A 56 -2.116 9.013 5.536 1.00 0.00 H new ATOM 0 HD2 PRO A 56 -2.900 6.498 6.275 1.00 0.00 H new ATOM 0 HD3 PRO A 56 -3.861 7.899 6.706 1.00 0.00 H new ATOM 767 N ILE A 57 -4.510 6.983 1.385 1.00 0.00 N ATOM 768 CA ILE A 57 -4.181 6.260 0.165 1.00 0.00 C ATOM 769 C ILE A 57 -2.996 6.929 -0.534 1.00 0.00 C ATOM 770 O ILE A 57 -2.844 8.148 -0.474 1.00 0.00 O ATOM 771 CB ILE A 57 -5.420 6.161 -0.749 1.00 0.00 C ATOM 772 CG1 ILE A 57 -5.773 7.419 -1.570 1.00 0.00 C ATOM 773 CG2 ILE A 57 -6.639 5.654 0.039 1.00 0.00 C ATOM 774 CD1 ILE A 57 -6.119 8.682 -0.772 1.00 0.00 C ATOM 0 H ILE A 57 -5.120 7.784 1.221 1.00 0.00 H new ATOM 0 HA ILE A 57 -3.883 5.241 0.413 1.00 0.00 H new ATOM 0 HB ILE A 57 -5.131 5.433 -1.507 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -4.931 7.648 -2.223 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -6.619 7.180 -2.214 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -7.501 5.592 -0.625 1.00 0.00 H new ATOM 0 HG22 ILE A 57 -6.423 4.667 0.447 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -6.858 6.344 0.854 1.00 0.00 H new ATOM 0 HD11 ILE A 57 -6.348 9.496 -1.460 1.00 0.00 H new ATOM 0 HD12 ILE A 57 -6.985 8.487 -0.139 1.00 0.00 H new ATOM 0 HD13 ILE A 57 -5.270 8.962 -0.148 1.00 0.00 H new ATOM 785 N ARG A 58 -2.162 6.142 -1.216 1.00 0.00 N ATOM 786 CA ARG A 58 -1.076 6.660 -2.029 1.00 0.00 C ATOM 787 C ARG A 58 -1.683 7.228 -3.318 1.00 0.00 C ATOM 788 O ARG A 58 -1.972 6.472 -4.243 1.00 0.00 O ATOM 789 CB ARG A 58 -0.042 5.545 -2.284 1.00 0.00 C ATOM 790 CG ARG A 58 1.370 6.065 -2.560 1.00 0.00 C ATOM 791 CD ARG A 58 1.509 6.628 -3.978 1.00 0.00 C ATOM 792 NE ARG A 58 2.809 7.282 -4.166 1.00 0.00 N ATOM 793 CZ ARG A 58 3.128 8.092 -5.183 1.00 0.00 C ATOM 794 NH1 ARG A 58 2.243 8.369 -6.139 1.00 0.00 N ATOM 795 NH2 ARG A 58 4.323 8.678 -5.244 1.00 0.00 N ATOM 0 H ARG A 58 -2.227 5.124 -1.216 1.00 0.00 H new ATOM 0 HA ARG A 58 -0.540 7.464 -1.524 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -0.013 4.884 -1.418 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -0.370 4.945 -3.132 1.00 0.00 H new ATOM 0 HG2 ARG A 58 1.618 6.841 -1.836 1.00 0.00 H new ATOM 0 HG3 ARG A 58 2.088 5.257 -2.419 1.00 0.00 H new ATOM 0 HD2 ARG A 58 1.396 5.823 -4.704 1.00 0.00 H new ATOM 0 HD3 ARG A 58 0.709 7.343 -4.168 1.00 0.00 H new ATOM 0 HE ARG A 58 3.528 7.105 -3.465 1.00 0.00 H new ATOM 0 HH11 ARG A 58 1.308 7.962 -6.102 1.00 0.00 H new ATOM 0 HH12 ARG A 58 2.500 8.988 -6.908 1.00 0.00 H new ATOM 0 HH21 ARG A 58 5.010 8.512 -4.509 1.00 0.00 H new ATOM 0 HH22 ARG A 58 4.550 9.292 -6.026 1.00 0.00 H new ATOM 806 N VAL A 59 -1.877 8.549 -3.407 1.00 0.00 N ATOM 807 CA VAL A 59 -2.465 9.144 -4.607 1.00 0.00 C ATOM 808 C VAL A 59 -1.457 9.050 -5.763 1.00 0.00 C ATOM 809 O VAL A 59 -0.250 9.047 -5.504 1.00 0.00 O ATOM 810 CB VAL A 59 -2.957 10.584 -4.353 1.00 0.00 C ATOM 811 CG1 VAL A 59 -3.982 10.613 -3.212 1.00 0.00 C ATOM 812 CG2 VAL A 59 -1.844 11.600 -4.069 1.00 0.00 C ATOM 0 H VAL A 59 -1.639 9.216 -2.673 1.00 0.00 H new ATOM 0 HA VAL A 59 -3.356 8.583 -4.888 1.00 0.00 H new ATOM 0 HB VAL A 59 -3.419 10.893 -5.291 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -4.316 11.638 -3.049 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -4.837 9.990 -3.475 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -3.522 10.232 -2.300 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -2.283 12.584 -3.903 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -1.291 11.295 -3.181 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -1.166 11.645 -4.921 1.00 0.00 H new ATOM 822 N PRO A 60 -1.888 8.963 -7.031 1.00 0.00 N ATOM 823 CA PRO A 60 -0.981 8.764 -8.156 1.00 0.00 C ATOM 824 C PRO A 60 -0.223 10.052 -8.523 1.00 0.00 C ATOM 825 O PRO A 60 -0.379 10.581 -9.620 1.00 0.00 O ATOM 826 CB PRO A 60 -1.874 8.236 -9.286 1.00 0.00 C ATOM 827 CG PRO A 60 -3.221 8.894 -8.995 1.00 0.00 C ATOM 828 CD PRO A 60 -3.273 8.877 -7.468 1.00 0.00 C ATOM 0 HA PRO A 60 -0.183 8.058 -7.927 1.00 0.00 H new ATOM 0 HB2 PRO A 60 -1.491 8.517 -10.267 1.00 0.00 H new ATOM 0 HB3 PRO A 60 -1.944 7.148 -9.270 1.00 0.00 H new ATOM 0 HG2 PRO A 60 -3.272 9.908 -9.392 1.00 0.00 H new ATOM 0 HG3 PRO A 60 -4.048 8.338 -9.436 1.00 0.00 H new ATOM 0 HD2 PRO A 60 -3.858 9.714 -7.086 1.00 0.00 H new ATOM 0 HD3 PRO A 60 -3.744 7.965 -7.101 1.00 0.00 H new ATOM 833 N GLY A 61 0.631 10.545 -7.618 1.00 0.00 N ATOM 834 CA GLY A 61 1.513 11.674 -7.876 1.00 0.00 C ATOM 835 C GLY A 61 2.725 11.653 -6.940 1.00 0.00 C ATOM 836 O GLY A 61 3.442 10.648 -6.878 1.00 0.00 O ATOM 0 H GLY A 61 0.725 10.162 -6.677 1.00 0.00 H new ATOM 0 HA2 GLY A 61 1.850 11.647 -8.912 1.00 0.00 H new ATOM 0 HA3 GLY A 61 0.964 12.606 -7.744 1.00 0.00 H new ATOM 840 N LYS A 62 2.939 12.760 -6.221 1.00 0.00 N ATOM 841 CA LYS A 62 4.114 13.034 -5.395 1.00 0.00 C ATOM 842 C LYS A 62 4.312 12.040 -4.241 1.00 0.00 C ATOM 843 O LYS A 62 3.485 11.159 -4.019 1.00 0.00 O ATOM 844 CB LYS A 62 4.021 14.481 -4.875 1.00 0.00 C ATOM 845 CG LYS A 62 2.843 14.704 -3.909 1.00 0.00 C ATOM 846 CD LYS A 62 2.837 16.162 -3.428 1.00 0.00 C ATOM 847 CE LYS A 62 1.760 16.434 -2.365 1.00 0.00 C ATOM 848 NZ LYS A 62 0.388 16.417 -2.912 1.00 0.00 N ATOM 0 H LYS A 62 2.264 13.524 -6.200 1.00 0.00 H new ATOM 0 HA LYS A 62 4.996 12.908 -6.024 1.00 0.00 H new ATOM 0 HB2 LYS A 62 4.951 14.739 -4.369 1.00 0.00 H new ATOM 0 HB3 LYS A 62 3.921 15.159 -5.723 1.00 0.00 H new ATOM 0 HG2 LYS A 62 1.902 14.472 -4.408 1.00 0.00 H new ATOM 0 HG3 LYS A 62 2.927 14.030 -3.056 1.00 0.00 H new ATOM 0 HD2 LYS A 62 3.816 16.409 -3.018 1.00 0.00 H new ATOM 0 HD3 LYS A 62 2.674 16.821 -4.281 1.00 0.00 H new ATOM 0 HE2 LYS A 62 1.839 15.686 -1.576 1.00 0.00 H new ATOM 0 HE3 LYS A 62 1.949 17.404 -1.905 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 -0.292 16.606 -2.149 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 0.298 17.149 -3.646 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 0.191 15.484 -3.327 1.00 0.00 H new ATOM 858 N CYS A 63 5.402 12.214 -3.489 1.00 0.00 N ATOM 859 CA CYS A 63 5.748 11.491 -2.268 1.00 0.00 C ATOM 860 C CYS A 63 6.744 12.381 -1.524 1.00 0.00 C ATOM 861 O CYS A 63 7.662 12.897 -2.157 1.00 0.00 O ATOM 862 CB CYS A 63 6.386 10.135 -2.628 1.00 0.00 C ATOM 863 SG CYS A 63 7.733 9.511 -1.580 1.00 0.00 S ATOM 0 H CYS A 63 6.109 12.907 -3.734 1.00 0.00 H new ATOM 0 HA CYS A 63 4.873 11.283 -1.652 1.00 0.00 H new ATOM 0 HB2 CYS A 63 5.594 9.386 -2.633 1.00 0.00 H new ATOM 0 HB3 CYS A 63 6.764 10.206 -3.648 1.00 0.00 H new ATOM 867 N HIS A 64 6.541 12.625 -0.224 1.00 0.00 N ATOM 868 CA HIS A 64 7.463 13.388 0.606 1.00 0.00 C ATOM 869 C HIS A 64 8.337 12.393 1.360 1.00 0.00 C ATOM 870 O HIS A 64 7.793 11.533 2.053 1.00 0.00 O ATOM 871 CB HIS A 64 6.693 14.267 1.605 1.00 0.00 C ATOM 872 CG HIS A 64 5.530 15.051 1.048 1.00 0.00 C ATOM 873 ND1 HIS A 64 4.422 15.437 1.768 1.00 0.00 N ATOM 874 CD2 HIS A 64 5.371 15.508 -0.234 1.00 0.00 C ATOM 875 CE1 HIS A 64 3.610 16.106 0.932 1.00 0.00 C ATOM 876 NE2 HIS A 64 4.139 16.167 -0.301 1.00 0.00 N ATOM 0 H HIS A 64 5.720 12.291 0.281 1.00 0.00 H new ATOM 0 HA HIS A 64 8.071 14.044 -0.017 1.00 0.00 H new ATOM 0 HB2 HIS A 64 6.322 13.629 2.407 1.00 0.00 H new ATOM 0 HB3 HIS A 64 7.395 14.969 2.055 1.00 0.00 H new ATOM 0 HD1 HIS A 64 4.249 15.249 2.756 1.00 0.00 H new ATOM 0 HD2 HIS A 64 6.071 15.382 -1.047 1.00 0.00 H new ATOM 0 HE1 HIS A 64 2.660 16.536 1.214 1.00 0.00 H new TER 883 HIS A 64