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 Single : A 1 VAL N :NH3+ -177:sc= -0.265 (180deg=-0.272) USER MOD Single : A 5 TYR OH : rot -29:sc= 1.21 USER MOD Single : A 8 GLN : amide:sc= 1.07 K(o=1.1,f=0) USER MOD Single : A 9 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= 1.7 K(o=1.7,f=-9.5!) 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 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= -1.34! C(o=-1.3!,f=-3.2!) USER MOD Single : A 27 THR OG1 : rot -6:sc= 1.21 USER MOD Single : A 28 LYS NZ :NH3+ -179:sc= 1.15 (180deg=1.14) USER MOD Single : A 29 ASN : amide:sc= 1.17 K(o=1.2,f=-0.14) USER MOD Single : A 32 LYS NZ :NH3+ 167:sc= 2.18 (180deg=1.35) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 180:sc= -0.124 USER MOD Single : A 38 TYR OH : rot -24:sc= 1.24 USER MOD Single : A 42 HIS : no HE2:sc= -0.0304 K(o=-0.03,f=-0.69) USER MOD Single : A 43 LYS NZ :NH3+ 147:sc= 1.26 (180deg=-1.28!) USER MOD Single : A 47 TYR OH : rot -61:sc= 1.23 USER MOD Single : A 49 LYS NZ :NH3+ 145:sc= 1.2 (180deg=-0.662) USER MOD Single : A 54 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00171) USER MOD Single : A 64 HIS : no HD1:sc= -0.256 K(o=-0.26,f=-1.4) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -12.842 1.373 5.522 1.00 0.00 N ATOM 2 CA VAL A 1 -12.076 0.302 4.913 1.00 0.00 C ATOM 3 C VAL A 1 -12.275 0.329 3.397 1.00 0.00 C ATOM 4 O VAL A 1 -13.386 0.560 2.922 1.00 0.00 O ATOM 5 CB VAL A 1 -12.446 -1.063 5.522 1.00 0.00 C ATOM 6 CG1 VAL A 1 -11.972 -1.158 6.976 1.00 0.00 C ATOM 7 CG2 VAL A 1 -13.947 -1.377 5.449 1.00 0.00 C ATOM 0 H1 VAL A 1 -12.666 1.386 6.547 1.00 0.00 H new ATOM 0 H2 VAL A 1 -12.554 2.283 5.110 1.00 0.00 H new ATOM 0 H3 VAL A 1 -13.855 1.218 5.346 1.00 0.00 H new ATOM 0 HA VAL A 1 -11.017 0.456 5.121 1.00 0.00 H new ATOM 0 HB VAL A 1 -11.932 -1.808 4.914 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -12.245 -2.131 7.385 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -10.889 -1.039 7.014 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -12.444 -0.372 7.565 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -14.137 -2.353 5.896 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -14.505 -0.615 5.992 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -14.266 -1.387 4.407 1.00 0.00 H new ATOM 17 N ARG A 2 -11.194 0.134 2.639 1.00 0.00 N ATOM 18 CA ARG A 2 -11.220 0.023 1.194 1.00 0.00 C ATOM 19 C ARG A 2 -10.001 -0.790 0.769 1.00 0.00 C ATOM 20 O ARG A 2 -9.005 -0.801 1.492 1.00 0.00 O ATOM 21 CB ARG A 2 -11.195 1.425 0.574 1.00 0.00 C ATOM 22 CG ARG A 2 -10.026 2.292 1.055 1.00 0.00 C ATOM 23 CD ARG A 2 -10.374 3.110 2.302 1.00 0.00 C ATOM 24 NE ARG A 2 -9.567 4.329 2.401 1.00 0.00 N ATOM 25 CZ ARG A 2 -8.339 4.475 2.923 1.00 0.00 C ATOM 26 NH1 ARG A 2 -7.611 3.438 3.339 1.00 0.00 N ATOM 27 NH2 ARG A 2 -7.893 5.705 3.165 1.00 0.00 N ATOM 0 H ARG A 2 -10.256 0.048 3.031 1.00 0.00 H new ATOM 0 HA ARG A 2 -12.127 -0.476 0.852 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -11.144 1.332 -0.511 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -12.131 1.932 0.807 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -9.170 1.653 1.271 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -9.726 2.967 0.254 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -11.431 3.376 2.278 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -10.219 2.499 3.191 1.00 0.00 H new ATOM 0 HE ARG A 2 -9.993 5.176 2.025 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -7.984 2.491 3.266 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -6.682 3.592 3.730 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -8.481 6.511 2.954 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -6.963 5.842 3.561 1.00 0.00 H new ATOM 38 N ASP A 3 -10.042 -1.432 -0.399 1.00 0.00 N ATOM 39 CA ASP A 3 -8.832 -2.008 -0.967 1.00 0.00 C ATOM 40 C ASP A 3 -8.118 -0.854 -1.665 1.00 0.00 C ATOM 41 O ASP A 3 -8.710 -0.209 -2.534 1.00 0.00 O ATOM 42 CB ASP A 3 -9.105 -3.148 -1.962 1.00 0.00 C ATOM 43 CG ASP A 3 -9.726 -4.431 -1.417 1.00 0.00 C ATOM 44 OD1 ASP A 3 -9.941 -4.572 -0.188 1.00 0.00 O ATOM 45 OD2 ASP A 3 -9.838 -5.351 -2.261 1.00 0.00 O ATOM 0 H ASP A 3 -10.885 -1.563 -0.958 1.00 0.00 H new ATOM 0 HA ASP A 3 -8.234 -2.462 -0.177 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -9.762 -2.762 -2.742 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -8.161 -3.409 -2.440 1.00 0.00 H new ATOM 49 N ALA A 4 -6.880 -0.550 -1.278 1.00 0.00 N ATOM 50 CA ALA A 4 -6.211 0.671 -1.691 1.00 0.00 C ATOM 51 C ALA A 4 -4.702 0.515 -1.579 1.00 0.00 C ATOM 52 O ALA A 4 -4.213 -0.279 -0.782 1.00 0.00 O ATOM 53 CB ALA A 4 -6.686 1.836 -0.824 1.00 0.00 C ATOM 0 H ALA A 4 -6.318 -1.146 -0.670 1.00 0.00 H new ATOM 0 HA ALA A 4 -6.459 0.875 -2.733 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -6.182 2.751 -1.136 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -7.763 1.958 -0.937 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -6.452 1.631 0.221 1.00 0.00 H new ATOM 59 N TYR A 5 -3.962 1.297 -2.367 1.00 0.00 N ATOM 60 CA TYR A 5 -2.514 1.340 -2.285 1.00 0.00 C ATOM 61 C TYR A 5 -2.134 1.971 -0.954 1.00 0.00 C ATOM 62 O TYR A 5 -2.329 3.172 -0.794 1.00 0.00 O ATOM 63 CB TYR A 5 -1.956 2.142 -3.463 1.00 0.00 C ATOM 64 CG TYR A 5 -2.157 1.453 -4.792 1.00 0.00 C ATOM 65 CD1 TYR A 5 -1.321 0.378 -5.142 1.00 0.00 C ATOM 66 CD2 TYR A 5 -3.253 1.783 -5.609 1.00 0.00 C ATOM 67 CE1 TYR A 5 -1.556 -0.340 -6.324 1.00 0.00 C ATOM 68 CE2 TYR A 5 -3.534 1.010 -6.749 1.00 0.00 C ATOM 69 CZ TYR A 5 -2.693 -0.058 -7.100 1.00 0.00 C ATOM 70 OH TYR A 5 -2.933 -0.749 -8.246 1.00 0.00 O ATOM 0 H TYR A 5 -4.356 1.915 -3.077 1.00 0.00 H new ATOM 0 HA TYR A 5 -2.091 0.337 -2.339 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -2.437 3.120 -3.490 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -0.891 2.315 -3.306 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -0.497 0.105 -4.500 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -3.878 2.629 -5.361 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -0.864 -1.108 -6.637 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -4.398 1.238 -7.356 1.00 0.00 H new ATOM 0 HH TYR A 5 -2.082 -1.035 -8.640 1.00 0.00 H new ATOM 79 N ILE A 6 -1.628 1.198 0.009 1.00 0.00 N ATOM 80 CA ILE A 6 -1.234 1.788 1.274 1.00 0.00 C ATOM 81 C ILE A 6 -0.032 2.705 1.060 1.00 0.00 C ATOM 82 O ILE A 6 0.838 2.421 0.233 1.00 0.00 O ATOM 83 CB ILE A 6 -0.971 0.698 2.320 1.00 0.00 C ATOM 84 CG1 ILE A 6 -0.846 1.329 3.710 1.00 0.00 C ATOM 85 CG2 ILE A 6 0.262 -0.146 1.980 1.00 0.00 C ATOM 86 CD1 ILE A 6 -0.662 0.246 4.764 1.00 0.00 C ATOM 0 H ILE A 6 -1.487 0.191 -0.065 1.00 0.00 H new ATOM 0 HA ILE A 6 -2.047 2.400 1.665 1.00 0.00 H new ATOM 0 HB ILE A 6 -1.822 0.017 2.316 1.00 0.00 H new ATOM 0 HG12 ILE A 6 0.001 2.015 3.731 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -1.737 1.916 3.933 1.00 0.00 H new ATOM 0 HG21 ILE A 6 0.407 -0.904 2.750 1.00 0.00 H new ATOM 0 HG22 ILE A 6 0.116 -0.632 1.015 1.00 0.00 H new ATOM 0 HG23 ILE A 6 1.141 0.497 1.933 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -0.574 0.707 5.748 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -1.522 -0.423 4.752 1.00 0.00 H new ATOM 0 HD13 ILE A 6 0.243 -0.322 4.548 1.00 0.00 H new ATOM 97 N ALA A 7 0.017 3.804 1.811 1.00 0.00 N ATOM 98 CA ALA A 7 1.126 4.735 1.790 1.00 0.00 C ATOM 99 C ALA A 7 1.328 5.279 3.197 1.00 0.00 C ATOM 100 O ALA A 7 0.364 5.399 3.952 1.00 0.00 O ATOM 101 CB ALA A 7 0.817 5.858 0.805 1.00 0.00 C ATOM 0 H ALA A 7 -0.726 4.069 2.457 1.00 0.00 H new ATOM 0 HA ALA A 7 2.043 4.241 1.468 1.00 0.00 H new ATOM 0 HB1 ALA A 7 1.648 6.563 0.784 1.00 0.00 H new ATOM 0 HB2 ALA A 7 0.672 5.439 -0.191 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -0.090 6.376 1.117 1.00 0.00 H new ATOM 107 N GLN A 8 2.578 5.588 3.546 1.00 0.00 N ATOM 108 CA GLN A 8 2.931 6.143 4.842 1.00 0.00 C ATOM 109 C GLN A 8 3.009 7.668 4.749 1.00 0.00 C ATOM 110 O GLN A 8 2.743 8.247 3.694 1.00 0.00 O ATOM 111 CB GLN A 8 4.249 5.506 5.299 1.00 0.00 C ATOM 112 CG GLN A 8 5.455 5.972 4.474 1.00 0.00 C ATOM 113 CD GLN A 8 6.447 4.838 4.238 1.00 0.00 C ATOM 114 OE1 GLN A 8 7.283 4.546 5.086 1.00 0.00 O ATOM 115 NE2 GLN A 8 6.358 4.186 3.084 1.00 0.00 N ATOM 0 H GLN A 8 3.378 5.456 2.927 1.00 0.00 H new ATOM 0 HA GLN A 8 2.170 5.915 5.588 1.00 0.00 H new ATOM 0 HB2 GLN A 8 4.418 5.747 6.348 1.00 0.00 H new ATOM 0 HB3 GLN A 8 4.165 4.421 5.230 1.00 0.00 H new ATOM 0 HG2 GLN A 8 5.112 6.361 3.515 1.00 0.00 H new ATOM 0 HG3 GLN A 8 5.955 6.792 4.990 1.00 0.00 H new ATOM 0 HE21 GLN A 8 5.651 4.454 2.400 1.00 0.00 H new ATOM 0 HE22 GLN A 8 6.997 3.417 2.882 1.00 0.00 H new ATOM 122 N ASN A 9 3.421 8.307 5.846 1.00 0.00 N ATOM 123 CA ASN A 9 3.764 9.724 5.871 1.00 0.00 C ATOM 124 C ASN A 9 4.892 9.971 4.860 1.00 0.00 C ATOM 125 O ASN A 9 6.000 9.500 5.099 1.00 0.00 O ATOM 126 CB ASN A 9 4.231 10.132 7.276 1.00 0.00 C ATOM 127 CG ASN A 9 3.082 10.134 8.279 1.00 0.00 C ATOM 128 OD1 ASN A 9 2.136 10.902 8.142 1.00 0.00 O ATOM 129 ND2 ASN A 9 3.143 9.274 9.292 1.00 0.00 N ATOM 0 H ASN A 9 3.526 7.847 6.750 1.00 0.00 H new ATOM 0 HA ASN A 9 2.888 10.318 5.611 1.00 0.00 H new ATOM 0 HB2 ASN A 9 5.007 9.445 7.614 1.00 0.00 H new ATOM 0 HB3 ASN A 9 4.679 11.125 7.236 1.00 0.00 H new ATOM 0 HD21 ASN A 9 2.390 9.242 9.980 1.00 0.00 H new ATOM 0 HD22 ASN A 9 3.942 8.647 9.381 1.00 0.00 H new ATOM 135 N TYR A 10 4.685 10.664 3.735 1.00 0.00 N ATOM 136 CA TYR A 10 3.447 11.202 3.193 1.00 0.00 C ATOM 137 C TYR A 10 3.308 10.731 1.753 1.00 0.00 C ATOM 138 O TYR A 10 4.056 11.180 0.894 1.00 0.00 O ATOM 139 CB TYR A 10 3.483 12.734 3.234 1.00 0.00 C ATOM 140 CG TYR A 10 2.123 13.354 2.989 1.00 0.00 C ATOM 141 CD1 TYR A 10 1.708 13.653 1.678 1.00 0.00 C ATOM 142 CD2 TYR A 10 1.214 13.484 4.056 1.00 0.00 C ATOM 143 CE1 TYR A 10 0.394 14.087 1.437 1.00 0.00 C ATOM 144 CE2 TYR A 10 -0.100 13.918 3.814 1.00 0.00 C ATOM 145 CZ TYR A 10 -0.510 14.219 2.503 1.00 0.00 C ATOM 146 OH TYR A 10 -1.789 14.619 2.257 1.00 0.00 O ATOM 0 H TYR A 10 5.470 10.881 3.121 1.00 0.00 H new ATOM 0 HA TYR A 10 2.600 10.856 3.785 1.00 0.00 H new ATOM 0 HB2 TYR A 10 3.857 13.059 4.205 1.00 0.00 H new ATOM 0 HB3 TYR A 10 4.185 13.098 2.484 1.00 0.00 H new ATOM 0 HD1 TYR A 10 2.401 13.549 0.856 1.00 0.00 H new ATOM 0 HD2 TYR A 10 1.527 13.250 5.063 1.00 0.00 H new ATOM 0 HE1 TYR A 10 0.079 14.319 0.431 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -0.795 14.020 4.634 1.00 0.00 H new ATOM 0 HH TYR A 10 -2.287 14.659 3.100 1.00 0.00 H new ATOM 155 N ASN A 11 2.358 9.836 1.485 1.00 0.00 N ATOM 156 CA ASN A 11 2.040 9.327 0.154 1.00 0.00 C ATOM 157 C ASN A 11 3.161 8.447 -0.404 1.00 0.00 C ATOM 158 O ASN A 11 3.226 8.214 -1.614 1.00 0.00 O ATOM 159 CB ASN A 11 1.737 10.466 -0.841 1.00 0.00 C ATOM 160 CG ASN A 11 0.739 10.027 -1.911 1.00 0.00 C ATOM 161 OD1 ASN A 11 -0.206 9.301 -1.636 1.00 0.00 O ATOM 162 ND2 ASN A 11 0.916 10.452 -3.156 1.00 0.00 N ATOM 0 H ASN A 11 1.770 9.433 2.214 1.00 0.00 H new ATOM 0 HA ASN A 11 1.144 8.718 0.271 1.00 0.00 H new ATOM 0 HB2 ASN A 11 1.338 11.325 -0.301 1.00 0.00 H new ATOM 0 HB3 ASN A 11 2.663 10.790 -1.317 1.00 0.00 H new ATOM 0 HD21 ASN A 11 0.262 10.173 -3.888 1.00 0.00 H new ATOM 0 HD22 ASN A 11 1.706 11.057 -3.381 1.00 0.00 H new ATOM 168 N CYS A 12 4.074 7.988 0.452 1.00 0.00 N ATOM 169 CA CYS A 12 5.254 7.251 0.028 1.00 0.00 C ATOM 170 C CYS A 12 4.965 5.765 0.226 1.00 0.00 C ATOM 171 O CYS A 12 4.508 5.356 1.297 1.00 0.00 O ATOM 172 CB CYS A 12 6.486 7.697 0.822 1.00 0.00 C ATOM 173 SG CYS A 12 6.817 9.481 0.935 1.00 0.00 S ATOM 0 H CYS A 12 4.011 8.120 1.462 1.00 0.00 H new ATOM 0 HA CYS A 12 5.473 7.447 -1.022 1.00 0.00 H new ATOM 0 HB2 CYS A 12 6.390 7.309 1.836 1.00 0.00 H new ATOM 0 HB3 CYS A 12 7.361 7.221 0.379 1.00 0.00 H new ATOM 177 N VAL A 13 5.201 4.960 -0.808 1.00 0.00 N ATOM 178 CA VAL A 13 4.984 3.521 -0.753 1.00 0.00 C ATOM 179 C VAL A 13 6.073 2.863 0.092 1.00 0.00 C ATOM 180 O VAL A 13 7.173 3.398 0.220 1.00 0.00 O ATOM 181 CB VAL A 13 4.931 2.906 -2.165 1.00 0.00 C ATOM 182 CG1 VAL A 13 3.745 3.470 -2.951 1.00 0.00 C ATOM 183 CG2 VAL A 13 6.225 3.106 -2.967 1.00 0.00 C ATOM 0 H VAL A 13 5.549 5.291 -1.708 1.00 0.00 H new ATOM 0 HA VAL A 13 4.017 3.336 -0.285 1.00 0.00 H new ATOM 0 HB VAL A 13 4.809 1.832 -2.022 1.00 0.00 H new ATOM 0 HG11 VAL A 13 3.723 3.025 -3.946 1.00 0.00 H new ATOM 0 HG12 VAL A 13 2.818 3.236 -2.428 1.00 0.00 H new ATOM 0 HG13 VAL A 13 3.849 4.551 -3.040 1.00 0.00 H new ATOM 0 HG21 VAL A 13 6.118 2.648 -3.951 1.00 0.00 H new ATOM 0 HG22 VAL A 13 6.421 4.172 -3.082 1.00 0.00 H new ATOM 0 HG23 VAL A 13 7.056 2.640 -2.438 1.00 0.00 H new ATOM 193 N TYR A 14 5.774 1.694 0.656 1.00 0.00 N ATOM 194 CA TYR A 14 6.787 0.867 1.286 1.00 0.00 C ATOM 195 C TYR A 14 7.512 0.068 0.205 1.00 0.00 C ATOM 196 O TYR A 14 6.915 -0.305 -0.806 1.00 0.00 O ATOM 197 CB TYR A 14 6.139 -0.078 2.301 1.00 0.00 C ATOM 198 CG TYR A 14 5.393 0.634 3.409 1.00 0.00 C ATOM 199 CD1 TYR A 14 6.084 1.105 4.541 1.00 0.00 C ATOM 200 CD2 TYR A 14 4.001 0.808 3.318 1.00 0.00 C ATOM 201 CE1 TYR A 14 5.374 1.673 5.613 1.00 0.00 C ATOM 202 CE2 TYR A 14 3.296 1.392 4.382 1.00 0.00 C ATOM 203 CZ TYR A 14 3.975 1.786 5.545 1.00 0.00 C ATOM 204 OH TYR A 14 3.272 2.275 6.604 1.00 0.00 O ATOM 0 H TYR A 14 4.833 1.302 0.687 1.00 0.00 H new ATOM 0 HA TYR A 14 7.501 1.498 1.815 1.00 0.00 H new ATOM 0 HB2 TYR A 14 5.449 -0.740 1.778 1.00 0.00 H new ATOM 0 HB3 TYR A 14 6.912 -0.708 2.742 1.00 0.00 H new ATOM 0 HD1 TYR A 14 7.160 1.030 4.586 1.00 0.00 H new ATOM 0 HD2 TYR A 14 3.474 0.492 2.430 1.00 0.00 H new ATOM 0 HE1 TYR A 14 5.903 2.022 6.488 1.00 0.00 H new ATOM 0 HE2 TYR A 14 2.229 1.538 4.305 1.00 0.00 H new ATOM 0 HH TYR A 14 2.317 2.285 6.386 1.00 0.00 H new ATOM 213 N HIS A 15 8.792 -0.230 0.432 1.00 0.00 N ATOM 214 CA HIS A 15 9.557 -1.117 -0.429 1.00 0.00 C ATOM 215 C HIS A 15 9.033 -2.544 -0.251 1.00 0.00 C ATOM 216 O HIS A 15 9.575 -3.316 0.535 1.00 0.00 O ATOM 217 CB HIS A 15 11.048 -0.995 -0.092 1.00 0.00 C ATOM 218 CG HIS A 15 11.568 0.418 -0.202 1.00 0.00 C ATOM 219 ND1 HIS A 15 11.299 1.304 -1.223 1.00 0.00 N ATOM 220 CD2 HIS A 15 12.327 1.077 0.728 1.00 0.00 C ATOM 221 CE1 HIS A 15 11.891 2.469 -0.911 1.00 0.00 C ATOM 222 NE2 HIS A 15 12.529 2.380 0.268 1.00 0.00 N ATOM 0 H HIS A 15 9.323 0.140 1.220 1.00 0.00 H new ATOM 0 HA HIS A 15 9.440 -0.843 -1.477 1.00 0.00 H new ATOM 0 HB2 HIS A 15 11.216 -1.359 0.921 1.00 0.00 H new ATOM 0 HB3 HIS A 15 11.619 -1.639 -0.761 1.00 0.00 H new ATOM 0 HD2 HIS A 15 12.702 0.663 1.652 1.00 0.00 H new ATOM 0 HE1 HIS A 15 11.858 3.357 -1.525 1.00 0.00 H new ATOM 0 HE2 HIS A 15 13.056 3.118 0.735 1.00 0.00 H new ATOM 229 N CYS A 16 7.941 -2.873 -0.946 1.00 0.00 N ATOM 230 CA CYS A 16 7.288 -4.170 -0.827 1.00 0.00 C ATOM 231 C CYS A 16 8.263 -5.303 -1.185 1.00 0.00 C ATOM 232 O CYS A 16 8.536 -5.576 -2.352 1.00 0.00 O ATOM 233 CB CYS A 16 5.966 -4.214 -1.613 1.00 0.00 C ATOM 234 SG CYS A 16 6.068 -4.566 -3.387 1.00 0.00 S ATOM 0 H CYS A 16 7.487 -2.243 -1.607 1.00 0.00 H new ATOM 0 HA CYS A 16 7.006 -4.327 0.214 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.326 -4.968 -1.155 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.466 -3.253 -1.488 1.00 0.00 H new ATOM 238 N ALA A 17 8.825 -5.965 -0.170 1.00 0.00 N ATOM 239 CA ALA A 17 9.749 -7.073 -0.381 1.00 0.00 C ATOM 240 C ALA A 17 9.073 -8.195 -1.172 1.00 0.00 C ATOM 241 O ALA A 17 9.715 -8.880 -1.968 1.00 0.00 O ATOM 242 CB ALA A 17 10.269 -7.581 0.965 1.00 0.00 C ATOM 0 H ALA A 17 8.652 -5.748 0.811 1.00 0.00 H new ATOM 0 HA ALA A 17 10.598 -6.721 -0.967 1.00 0.00 H new ATOM 0 HB1 ALA A 17 10.959 -8.409 0.800 1.00 0.00 H new ATOM 0 HB2 ALA A 17 10.788 -6.774 1.483 1.00 0.00 H new ATOM 0 HB3 ALA A 17 9.431 -7.923 1.573 1.00 0.00 H new ATOM 248 N ARG A 18 7.771 -8.387 -0.949 1.00 0.00 N ATOM 249 CA ARG A 18 6.921 -9.291 -1.700 1.00 0.00 C ATOM 250 C ARG A 18 5.471 -8.871 -1.437 1.00 0.00 C ATOM 251 O ARG A 18 5.209 -7.996 -0.607 1.00 0.00 O ATOM 252 CB ARG A 18 7.179 -10.754 -1.285 1.00 0.00 C ATOM 253 CG ARG A 18 7.114 -11.716 -2.483 1.00 0.00 C ATOM 254 CD ARG A 18 8.447 -11.805 -3.237 1.00 0.00 C ATOM 255 NE ARG A 18 9.399 -12.694 -2.545 1.00 0.00 N ATOM 256 CZ ARG A 18 10.644 -12.399 -2.131 1.00 0.00 C ATOM 257 NH1 ARG A 18 11.100 -11.143 -2.130 1.00 0.00 N ATOM 258 NH2 ARG A 18 11.444 -13.386 -1.709 1.00 0.00 N ATOM 0 H ARG A 18 7.268 -7.895 -0.211 1.00 0.00 H new ATOM 0 HA ARG A 18 7.136 -9.234 -2.767 1.00 0.00 H new ATOM 0 HB2 ARG A 18 8.159 -10.829 -0.813 1.00 0.00 H new ATOM 0 HB3 ARG A 18 6.443 -11.054 -0.540 1.00 0.00 H new ATOM 0 HG2 ARG A 18 6.831 -12.709 -2.133 1.00 0.00 H new ATOM 0 HG3 ARG A 18 6.334 -11.385 -3.169 1.00 0.00 H new ATOM 0 HD2 ARG A 18 8.271 -12.174 -4.247 1.00 0.00 H new ATOM 0 HD3 ARG A 18 8.880 -10.809 -3.332 1.00 0.00 H new ATOM 0 HE ARG A 18 9.075 -13.643 -2.359 1.00 0.00 H new ATOM 0 HH11 ARG A 18 10.500 -10.382 -2.448 1.00 0.00 H new ATOM 0 HH12 ARG A 18 12.048 -10.945 -1.811 1.00 0.00 H new ATOM 0 HH21 ARG A 18 11.107 -14.349 -1.704 1.00 0.00 H new ATOM 0 HH22 ARG A 18 12.390 -13.175 -1.392 1.00 0.00 H new ATOM 269 N ASP A 19 4.537 -9.534 -2.114 1.00 0.00 N ATOM 270 CA ASP A 19 3.112 -9.446 -1.873 1.00 0.00 C ATOM 271 C ASP A 19 2.804 -9.895 -0.446 1.00 0.00 C ATOM 272 O ASP A 19 2.116 -9.186 0.276 1.00 0.00 O ATOM 273 CB ASP A 19 2.372 -10.298 -2.919 1.00 0.00 C ATOM 274 CG ASP A 19 2.749 -11.777 -2.873 1.00 0.00 C ATOM 275 OD1 ASP A 19 3.896 -12.058 -2.450 1.00 0.00 O ATOM 276 OD2 ASP A 19 1.884 -12.592 -3.248 1.00 0.00 O ATOM 0 H ASP A 19 4.769 -10.172 -2.875 1.00 0.00 H new ATOM 0 HA ASP A 19 2.770 -8.416 -1.973 1.00 0.00 H new ATOM 0 HB2 ASP A 19 1.298 -10.199 -2.763 1.00 0.00 H new ATOM 0 HB3 ASP A 19 2.587 -9.907 -3.913 1.00 0.00 H new ATOM 280 N ALA A 20 3.346 -11.037 -0.019 1.00 0.00 N ATOM 281 CA ALA A 20 3.188 -11.545 1.339 1.00 0.00 C ATOM 282 C ALA A 20 3.668 -10.519 2.371 1.00 0.00 C ATOM 283 O ALA A 20 2.961 -10.219 3.326 1.00 0.00 O ATOM 284 CB ALA A 20 3.944 -12.868 1.483 1.00 0.00 C ATOM 0 H ALA A 20 3.913 -11.640 -0.616 1.00 0.00 H new ATOM 0 HA ALA A 20 2.129 -11.722 1.528 1.00 0.00 H new ATOM 0 HB1 ALA A 20 3.825 -13.246 2.498 1.00 0.00 H new ATOM 0 HB2 ALA A 20 3.544 -13.595 0.776 1.00 0.00 H new ATOM 0 HB3 ALA A 20 5.002 -12.707 1.278 1.00 0.00 H new ATOM 290 N TYR A 21 4.857 -9.943 2.172 1.00 0.00 N ATOM 291 CA TYR A 21 5.378 -8.894 3.046 1.00 0.00 C ATOM 292 C TYR A 21 4.380 -7.734 3.139 1.00 0.00 C ATOM 293 O TYR A 21 4.044 -7.276 4.227 1.00 0.00 O ATOM 294 CB TYR A 21 6.739 -8.430 2.522 1.00 0.00 C ATOM 295 CG TYR A 21 7.301 -7.193 3.192 1.00 0.00 C ATOM 296 CD1 TYR A 21 7.015 -5.919 2.666 1.00 0.00 C ATOM 297 CD2 TYR A 21 8.162 -7.314 4.297 1.00 0.00 C ATOM 298 CE1 TYR A 21 7.625 -4.776 3.208 1.00 0.00 C ATOM 299 CE2 TYR A 21 8.762 -6.168 4.849 1.00 0.00 C ATOM 300 CZ TYR A 21 8.501 -4.902 4.300 1.00 0.00 C ATOM 301 OH TYR A 21 9.105 -3.801 4.827 1.00 0.00 O ATOM 0 H TYR A 21 5.481 -10.191 1.404 1.00 0.00 H new ATOM 0 HA TYR A 21 5.513 -9.286 4.054 1.00 0.00 H new ATOM 0 HB2 TYR A 21 7.453 -9.245 2.642 1.00 0.00 H new ATOM 0 HB3 TYR A 21 6.652 -8.237 1.453 1.00 0.00 H new ATOM 0 HD1 TYR A 21 6.324 -5.820 1.842 1.00 0.00 H new ATOM 0 HD2 TYR A 21 8.363 -8.287 4.722 1.00 0.00 H new ATOM 0 HE1 TYR A 21 7.422 -3.803 2.787 1.00 0.00 H new ATOM 0 HE2 TYR A 21 9.425 -6.262 5.697 1.00 0.00 H new ATOM 0 HH TYR A 21 9.677 -4.069 5.577 1.00 0.00 H new ATOM 310 N CYS A 22 3.889 -7.265 1.991 1.00 0.00 N ATOM 311 CA CYS A 22 2.833 -6.258 1.947 1.00 0.00 C ATOM 312 C CYS A 22 1.577 -6.728 2.690 1.00 0.00 C ATOM 313 O CYS A 22 0.974 -5.952 3.428 1.00 0.00 O ATOM 314 CB CYS A 22 2.544 -5.923 0.477 1.00 0.00 C ATOM 315 SG CYS A 22 0.890 -5.318 0.069 1.00 0.00 S ATOM 0 H CYS A 22 4.211 -7.571 1.073 1.00 0.00 H new ATOM 0 HA CYS A 22 3.163 -5.355 2.461 1.00 0.00 H new ATOM 0 HB2 CYS A 22 3.266 -5.172 0.155 1.00 0.00 H new ATOM 0 HB3 CYS A 22 2.730 -6.819 -0.115 1.00 0.00 H new ATOM 319 N ASN A 23 1.207 -8.001 2.552 1.00 0.00 N ATOM 320 CA ASN A 23 0.124 -8.624 3.304 1.00 0.00 C ATOM 321 C ASN A 23 0.375 -8.501 4.807 1.00 0.00 C ATOM 322 O ASN A 23 -0.542 -8.144 5.550 1.00 0.00 O ATOM 323 CB ASN A 23 -0.132 -10.070 2.816 1.00 0.00 C ATOM 324 CG ASN A 23 0.042 -11.190 3.848 1.00 0.00 C ATOM 325 OD1 ASN A 23 0.776 -12.144 3.623 1.00 0.00 O ATOM 326 ND2 ASN A 23 -0.673 -11.139 4.968 1.00 0.00 N ATOM 0 H ASN A 23 1.663 -8.639 1.900 1.00 0.00 H new ATOM 0 HA ASN A 23 -0.806 -8.089 3.113 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -1.149 -10.122 2.427 1.00 0.00 H new ATOM 0 HB3 ASN A 23 0.539 -10.270 1.981 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -0.612 -11.898 5.647 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -1.282 -10.341 5.148 1.00 0.00 H new ATOM 332 N GLU A 24 1.594 -8.797 5.261 1.00 0.00 N ATOM 333 CA GLU A 24 1.950 -8.674 6.657 1.00 0.00 C ATOM 334 C GLU A 24 1.730 -7.222 7.087 1.00 0.00 C ATOM 335 O GLU A 24 0.923 -6.969 7.976 1.00 0.00 O ATOM 336 CB GLU A 24 3.380 -9.194 6.903 1.00 0.00 C ATOM 337 CG GLU A 24 3.717 -9.007 8.383 1.00 0.00 C ATOM 338 CD GLU A 24 4.986 -9.710 8.868 1.00 0.00 C ATOM 339 OE1 GLU A 24 5.763 -10.157 8.001 1.00 0.00 O ATOM 340 OE2 GLU A 24 5.163 -9.750 10.112 1.00 0.00 O ATOM 0 H GLU A 24 2.353 -9.127 4.665 1.00 0.00 H new ATOM 0 HA GLU A 24 1.311 -9.299 7.281 1.00 0.00 H new ATOM 0 HB2 GLU A 24 3.453 -10.246 6.628 1.00 0.00 H new ATOM 0 HB3 GLU A 24 4.092 -8.652 6.281 1.00 0.00 H new ATOM 0 HG2 GLU A 24 3.816 -7.940 8.582 1.00 0.00 H new ATOM 0 HG3 GLU A 24 2.876 -9.365 8.976 1.00 0.00 H new ATOM 345 N LEU A 25 2.393 -6.264 6.438 1.00 0.00 N ATOM 346 CA LEU A 25 2.296 -4.839 6.755 1.00 0.00 C ATOM 347 C LEU A 25 0.835 -4.375 6.810 1.00 0.00 C ATOM 348 O LEU A 25 0.437 -3.577 7.659 1.00 0.00 O ATOM 349 CB LEU A 25 3.086 -4.072 5.680 1.00 0.00 C ATOM 350 CG LEU A 25 3.369 -2.620 6.084 1.00 0.00 C ATOM 351 CD1 LEU A 25 4.734 -2.179 5.543 1.00 0.00 C ATOM 352 CD2 LEU A 25 2.302 -1.669 5.539 1.00 0.00 C ATOM 0 H LEU A 25 3.025 -6.461 5.662 1.00 0.00 H new ATOM 0 HA LEU A 25 2.715 -4.645 7.742 1.00 0.00 H new ATOM 0 HB2 LEU A 25 4.030 -4.584 5.492 1.00 0.00 H new ATOM 0 HB3 LEU A 25 2.526 -4.083 4.745 1.00 0.00 H new ATOM 0 HG LEU A 25 3.360 -2.578 7.173 1.00 0.00 H new ATOM 0 HD11 LEU A 25 4.925 -1.147 5.836 1.00 0.00 H new ATOM 0 HD12 LEU A 25 5.513 -2.822 5.953 1.00 0.00 H new ATOM 0 HD13 LEU A 25 4.736 -2.254 4.456 1.00 0.00 H new ATOM 0 HD21 LEU A 25 2.534 -0.649 5.844 1.00 0.00 H new ATOM 0 HD22 LEU A 25 2.285 -1.727 4.451 1.00 0.00 H new ATOM 0 HD23 LEU A 25 1.326 -1.953 5.933 1.00 0.00 H new ATOM 363 N CYS A 26 0.012 -4.883 5.907 1.00 0.00 N ATOM 364 CA CYS A 26 -1.406 -4.592 5.893 1.00 0.00 C ATOM 365 C CYS A 26 -2.073 -5.089 7.168 1.00 0.00 C ATOM 366 O CYS A 26 -2.721 -4.313 7.866 1.00 0.00 O ATOM 367 CB CYS A 26 -2.028 -5.184 4.637 1.00 0.00 C ATOM 368 SG CYS A 26 -1.765 -4.149 3.218 1.00 0.00 S ATOM 0 H CYS A 26 0.313 -5.511 5.162 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.562 -3.514 5.867 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -1.602 -6.170 4.451 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -3.098 -5.323 4.792 1.00 0.00 H new ATOM 372 N THR A 27 -1.895 -6.362 7.519 1.00 0.00 N ATOM 373 CA THR A 27 -2.481 -6.900 8.745 1.00 0.00 C ATOM 374 C THR A 27 -1.955 -6.185 9.999 1.00 0.00 C ATOM 375 O THR A 27 -2.702 -5.982 10.951 1.00 0.00 O ATOM 376 CB THR A 27 -2.312 -8.423 8.806 1.00 0.00 C ATOM 377 OG1 THR A 27 -0.959 -8.816 8.701 1.00 0.00 O ATOM 378 CG2 THR A 27 -3.126 -9.088 7.693 1.00 0.00 C ATOM 0 H THR A 27 -1.354 -7.035 6.976 1.00 0.00 H new ATOM 0 HA THR A 27 -3.552 -6.700 8.724 1.00 0.00 H new ATOM 0 HB THR A 27 -2.678 -8.748 9.780 1.00 0.00 H new ATOM 0 HG1 THR A 27 -0.404 -8.031 8.511 1.00 0.00 H new ATOM 0 HG21 THR A 27 -2.999 -10.169 7.746 1.00 0.00 H new ATOM 0 HG22 THR A 27 -4.180 -8.840 7.816 1.00 0.00 H new ATOM 0 HG23 THR A 27 -2.779 -8.729 6.724 1.00 0.00 H new ATOM 386 N LYS A 28 -0.695 -5.749 9.984 1.00 0.00 N ATOM 387 CA LYS A 28 -0.059 -4.944 11.005 1.00 0.00 C ATOM 388 C LYS A 28 -0.774 -3.591 11.121 1.00 0.00 C ATOM 389 O LYS A 28 -0.957 -3.086 12.224 1.00 0.00 O ATOM 390 CB LYS A 28 1.400 -4.796 10.558 1.00 0.00 C ATOM 391 CG LYS A 28 2.186 -6.108 10.554 1.00 0.00 C ATOM 392 CD LYS A 28 2.962 -6.491 11.824 1.00 0.00 C ATOM 393 CE LYS A 28 3.785 -7.689 11.328 1.00 0.00 C ATOM 394 NZ LYS A 28 4.613 -8.421 12.296 1.00 0.00 N ATOM 0 H LYS A 28 -0.063 -5.965 9.213 1.00 0.00 H new ATOM 0 HA LYS A 28 -0.109 -5.397 11.995 1.00 0.00 H new ATOM 0 HB2 LYS A 28 1.420 -4.369 9.555 1.00 0.00 H new ATOM 0 HB3 LYS A 28 1.901 -4.086 11.217 1.00 0.00 H new ATOM 0 HG2 LYS A 28 1.487 -6.915 10.334 1.00 0.00 H new ATOM 0 HG3 LYS A 28 2.897 -6.068 9.728 1.00 0.00 H new ATOM 0 HD2 LYS A 28 3.594 -5.678 12.180 1.00 0.00 H new ATOM 0 HD3 LYS A 28 2.298 -6.761 12.645 1.00 0.00 H new ATOM 0 HE2 LYS A 28 3.094 -8.402 10.877 1.00 0.00 H new ATOM 0 HE3 LYS A 28 4.441 -7.334 10.533 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 5.119 -9.188 11.810 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 5.301 -7.771 12.726 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 4.006 -8.823 13.038 1.00 0.00 H new ATOM 404 N ASN A 29 -1.194 -3.010 9.988 1.00 0.00 N ATOM 405 CA ASN A 29 -2.008 -1.793 9.986 1.00 0.00 C ATOM 406 C ASN A 29 -3.451 -2.092 10.400 1.00 0.00 C ATOM 407 O ASN A 29 -4.129 -1.217 10.934 1.00 0.00 O ATOM 408 CB ASN A 29 -1.963 -1.096 8.616 1.00 0.00 C ATOM 409 CG ASN A 29 -0.720 -0.227 8.465 1.00 0.00 C ATOM 410 OD1 ASN A 29 -0.798 0.995 8.539 1.00 0.00 O ATOM 411 ND2 ASN A 29 0.440 -0.839 8.250 1.00 0.00 N ATOM 0 H ASN A 29 -0.980 -3.369 9.057 1.00 0.00 H new ATOM 0 HA ASN A 29 -1.583 -1.111 10.722 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -1.980 -1.846 7.825 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -2.854 -0.481 8.491 1.00 0.00 H new ATOM 0 HD21 ASN A 29 1.293 -0.291 8.142 1.00 0.00 H new ATOM 0 HD22 ASN A 29 0.477 -1.857 8.193 1.00 0.00 H new ATOM 417 N GLY A 30 -3.924 -3.315 10.146 1.00 0.00 N ATOM 418 CA GLY A 30 -5.233 -3.808 10.560 1.00 0.00 C ATOM 419 C GLY A 30 -6.182 -4.005 9.378 1.00 0.00 C ATOM 420 O GLY A 30 -7.397 -4.005 9.558 1.00 0.00 O ATOM 0 H GLY A 30 -3.385 -4.010 9.629 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -5.112 -4.755 11.087 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -5.677 -3.105 11.265 1.00 0.00 H new ATOM 424 N ALA A 31 -5.638 -4.176 8.170 1.00 0.00 N ATOM 425 CA ALA A 31 -6.405 -4.467 6.967 1.00 0.00 C ATOM 426 C ALA A 31 -6.684 -5.974 6.870 1.00 0.00 C ATOM 427 O ALA A 31 -6.031 -6.753 7.565 1.00 0.00 O ATOM 428 CB ALA A 31 -5.608 -3.951 5.765 1.00 0.00 C ATOM 0 H ALA A 31 -4.634 -4.114 8.003 1.00 0.00 H new ATOM 0 HA ALA A 31 -7.374 -3.969 6.991 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -6.160 -4.156 4.848 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -5.455 -2.876 5.864 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -4.641 -4.453 5.727 1.00 0.00 H new ATOM 434 N LYS A 32 -7.617 -6.409 6.007 1.00 0.00 N ATOM 435 CA LYS A 32 -7.882 -7.846 5.843 1.00 0.00 C ATOM 436 C LYS A 32 -6.616 -8.588 5.380 1.00 0.00 C ATOM 437 O LYS A 32 -6.349 -9.697 5.835 1.00 0.00 O ATOM 438 CB LYS A 32 -9.120 -8.139 4.953 1.00 0.00 C ATOM 439 CG LYS A 32 -8.791 -8.308 3.458 1.00 0.00 C ATOM 440 CD LYS A 32 -9.971 -8.285 2.458 1.00 0.00 C ATOM 441 CE LYS A 32 -10.680 -6.927 2.535 1.00 0.00 C ATOM 442 NZ LYS A 32 -11.208 -6.347 1.276 1.00 0.00 N ATOM 0 H LYS A 32 -8.190 -5.799 5.423 1.00 0.00 H new ATOM 0 HA LYS A 32 -8.147 -8.240 6.824 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -9.606 -9.046 5.312 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -9.837 -7.326 5.067 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -8.096 -7.517 3.176 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -8.265 -9.254 3.335 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -9.607 -8.460 1.446 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -10.672 -9.087 2.688 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -11.511 -7.023 3.233 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -9.982 -6.210 2.967 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -11.844 -5.554 1.499 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -10.418 -6.004 0.694 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -11.734 -7.075 0.752 1.00 0.00 H new ATOM 452 N SER A 33 -5.855 -7.988 4.456 1.00 0.00 N ATOM 453 CA SER A 33 -4.683 -8.579 3.815 1.00 0.00 C ATOM 454 C SER A 33 -4.060 -7.521 2.894 1.00 0.00 C ATOM 455 O SER A 33 -4.396 -6.341 3.005 1.00 0.00 O ATOM 456 CB SER A 33 -5.075 -9.863 3.056 1.00 0.00 C ATOM 457 OG SER A 33 -6.047 -9.589 2.063 1.00 0.00 O ATOM 0 H SER A 33 -6.049 -7.043 4.125 1.00 0.00 H new ATOM 0 HA SER A 33 -3.943 -8.876 4.558 1.00 0.00 H new ATOM 0 HB2 SER A 33 -4.190 -10.300 2.593 1.00 0.00 H new ATOM 0 HB3 SER A 33 -5.465 -10.600 3.758 1.00 0.00 H new ATOM 0 HG SER A 33 -6.278 -10.418 1.594 1.00 0.00 H new ATOM 462 N GLY A 34 -3.181 -7.918 1.971 1.00 0.00 N ATOM 463 CA GLY A 34 -2.606 -7.028 0.981 1.00 0.00 C ATOM 464 C GLY A 34 -1.925 -7.855 -0.096 1.00 0.00 C ATOM 465 O GLY A 34 -1.693 -9.048 0.104 1.00 0.00 O ATOM 0 H GLY A 34 -2.850 -8.880 1.896 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -3.383 -6.404 0.540 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -1.887 -6.357 1.451 1.00 0.00 H new ATOM 469 N SER A 35 -1.628 -7.245 -1.243 1.00 0.00 N ATOM 470 CA SER A 35 -0.833 -7.864 -2.293 1.00 0.00 C ATOM 471 C SER A 35 -0.120 -6.747 -3.050 1.00 0.00 C ATOM 472 O SER A 35 -0.657 -5.646 -3.143 1.00 0.00 O ATOM 473 CB SER A 35 -1.735 -8.687 -3.221 1.00 0.00 C ATOM 474 OG SER A 35 -2.564 -9.555 -2.472 1.00 0.00 O ATOM 0 H SER A 35 -1.937 -6.299 -1.468 1.00 0.00 H new ATOM 0 HA SER A 35 -0.096 -8.549 -1.874 1.00 0.00 H new ATOM 0 HB2 SER A 35 -2.350 -8.019 -3.824 1.00 0.00 H new ATOM 0 HB3 SER A 35 -1.122 -9.267 -3.911 1.00 0.00 H new ATOM 0 HG SER A 35 -3.133 -10.070 -3.081 1.00 0.00 H new ATOM 479 N CYS A 36 1.089 -7.000 -3.561 1.00 0.00 N ATOM 480 CA CYS A 36 1.896 -5.958 -4.187 1.00 0.00 C ATOM 481 C CYS A 36 2.020 -6.171 -5.694 1.00 0.00 C ATOM 482 O CYS A 36 2.939 -6.869 -6.125 1.00 0.00 O ATOM 483 CB CYS A 36 3.281 -5.867 -3.542 1.00 0.00 C ATOM 484 SG CYS A 36 4.134 -4.376 -4.106 1.00 0.00 S ATOM 0 H CYS A 36 1.528 -7.921 -3.551 1.00 0.00 H new ATOM 0 HA CYS A 36 1.380 -5.012 -4.024 1.00 0.00 H new ATOM 0 HB2 CYS A 36 3.185 -5.851 -2.456 1.00 0.00 H new ATOM 0 HB3 CYS A 36 3.868 -6.749 -3.797 1.00 0.00 H new ATOM 488 N PRO A 37 1.136 -5.595 -6.526 1.00 0.00 N ATOM 489 CA PRO A 37 1.368 -5.545 -7.956 1.00 0.00 C ATOM 490 C PRO A 37 2.696 -4.840 -8.252 1.00 0.00 C ATOM 491 O PRO A 37 2.803 -3.617 -8.137 1.00 0.00 O ATOM 492 CB PRO A 37 0.168 -4.806 -8.562 1.00 0.00 C ATOM 493 CG PRO A 37 -0.397 -4.011 -7.388 1.00 0.00 C ATOM 494 CD PRO A 37 -0.119 -4.931 -6.201 1.00 0.00 C ATOM 0 HA PRO A 37 1.451 -6.540 -8.393 1.00 0.00 H new ATOM 0 HB2 PRO A 37 0.472 -4.152 -9.379 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -0.568 -5.501 -8.966 1.00 0.00 H new ATOM 0 HG2 PRO A 37 0.096 -3.045 -7.277 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -1.462 -3.813 -7.507 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -0.037 -4.365 -5.273 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -0.924 -5.653 -6.064 1.00 0.00 H new ATOM 499 N TYR A 38 3.697 -5.626 -8.659 1.00 0.00 N ATOM 500 CA TYR A 38 4.840 -5.157 -9.426 1.00 0.00 C ATOM 501 C TYR A 38 4.365 -4.940 -10.860 1.00 0.00 C ATOM 502 O TYR A 38 4.140 -3.807 -11.281 1.00 0.00 O ATOM 503 CB TYR A 38 5.992 -6.170 -9.349 1.00 0.00 C ATOM 504 CG TYR A 38 6.882 -6.015 -8.130 1.00 0.00 C ATOM 505 CD1 TYR A 38 6.499 -6.556 -6.887 1.00 0.00 C ATOM 506 CD2 TYR A 38 8.135 -5.383 -8.258 1.00 0.00 C ATOM 507 CE1 TYR A 38 7.378 -6.493 -5.791 1.00 0.00 C ATOM 508 CE2 TYR A 38 9.017 -5.340 -7.167 1.00 0.00 C ATOM 509 CZ TYR A 38 8.634 -5.876 -5.928 1.00 0.00 C ATOM 510 OH TYR A 38 9.504 -5.823 -4.881 1.00 0.00 O ATOM 0 H TYR A 38 3.730 -6.625 -8.457 1.00 0.00 H new ATOM 0 HA TYR A 38 5.227 -4.221 -9.023 1.00 0.00 H new ATOM 0 HB2 TYR A 38 5.575 -7.177 -9.354 1.00 0.00 H new ATOM 0 HB3 TYR A 38 6.604 -6.074 -10.246 1.00 0.00 H new ATOM 0 HD1 TYR A 38 5.530 -7.019 -6.776 1.00 0.00 H new ATOM 0 HD2 TYR A 38 8.417 -4.931 -9.197 1.00 0.00 H new ATOM 0 HE1 TYR A 38 7.088 -6.919 -4.842 1.00 0.00 H new ATOM 0 HE2 TYR A 38 9.993 -4.893 -7.281 1.00 0.00 H new ATOM 0 HH TYR A 38 9.007 -5.894 -4.039 1.00 0.00 H new ATOM 519 N LEU A 39 4.170 -6.032 -11.601 1.00 0.00 N ATOM 520 CA LEU A 39 3.642 -5.998 -12.956 1.00 0.00 C ATOM 521 C LEU A 39 2.116 -5.905 -12.890 1.00 0.00 C ATOM 522 O LEU A 39 1.419 -6.857 -13.229 1.00 0.00 O ATOM 523 CB LEU A 39 4.103 -7.248 -13.725 1.00 0.00 C ATOM 524 CG LEU A 39 5.631 -7.408 -13.807 1.00 0.00 C ATOM 525 CD1 LEU A 39 5.955 -8.706 -14.554 1.00 0.00 C ATOM 526 CD2 LEU A 39 6.299 -6.230 -14.526 1.00 0.00 C ATOM 0 H LEU A 39 4.378 -6.974 -11.269 1.00 0.00 H new ATOM 0 HA LEU A 39 4.018 -5.126 -13.490 1.00 0.00 H new ATOM 0 HB2 LEU A 39 3.681 -8.132 -13.246 1.00 0.00 H new ATOM 0 HB3 LEU A 39 3.698 -7.209 -14.736 1.00 0.00 H new ATOM 0 HG LEU A 39 6.021 -7.436 -12.789 1.00 0.00 H new ATOM 0 HD11 LEU A 39 7.036 -8.829 -14.618 1.00 0.00 H new ATOM 0 HD12 LEU A 39 5.525 -9.552 -14.018 1.00 0.00 H new ATOM 0 HD13 LEU A 39 5.535 -8.662 -15.559 1.00 0.00 H new ATOM 0 HD21 LEU A 39 7.377 -6.388 -14.559 1.00 0.00 H new ATOM 0 HD22 LEU A 39 5.912 -6.157 -15.542 1.00 0.00 H new ATOM 0 HD23 LEU A 39 6.084 -5.306 -13.988 1.00 0.00 H new ATOM 537 N GLY A 40 1.596 -4.761 -12.442 1.00 0.00 N ATOM 538 CA GLY A 40 0.162 -4.528 -12.372 1.00 0.00 C ATOM 539 C GLY A 40 -0.119 -3.047 -12.148 1.00 0.00 C ATOM 540 O GLY A 40 0.813 -2.251 -12.022 1.00 0.00 O ATOM 0 H GLY A 40 2.160 -3.975 -12.119 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -0.314 -4.861 -13.295 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -0.270 -5.115 -11.561 1.00 0.00 H new ATOM 544 N GLU A 41 -1.404 -2.690 -12.116 1.00 0.00 N ATOM 545 CA GLU A 41 -1.909 -1.333 -11.979 1.00 0.00 C ATOM 546 C GLU A 41 -1.129 -0.564 -10.913 1.00 0.00 C ATOM 547 O GLU A 41 -0.808 -1.115 -9.857 1.00 0.00 O ATOM 548 CB GLU A 41 -3.408 -1.358 -11.641 1.00 0.00 C ATOM 549 CG GLU A 41 -4.248 -2.172 -12.639 1.00 0.00 C ATOM 550 CD GLU A 41 -4.411 -3.628 -12.212 1.00 0.00 C ATOM 551 OE1 GLU A 41 -3.449 -4.393 -12.448 1.00 0.00 O ATOM 552 OE2 GLU A 41 -5.470 -3.937 -11.628 1.00 0.00 O ATOM 0 H GLU A 41 -2.154 -3.378 -12.189 1.00 0.00 H new ATOM 0 HA GLU A 41 -1.773 -0.818 -12.930 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -3.540 -1.774 -10.642 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -3.783 -0.335 -11.612 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -5.232 -1.714 -12.740 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -3.777 -2.135 -13.621 1.00 0.00 H new ATOM 557 N HIS A 42 -0.784 0.696 -11.203 1.00 0.00 N ATOM 558 CA HIS A 42 0.012 1.571 -10.344 1.00 0.00 C ATOM 559 C HIS A 42 1.502 1.192 -10.376 1.00 0.00 C ATOM 560 O HIS A 42 2.356 2.076 -10.459 1.00 0.00 O ATOM 561 CB HIS A 42 -0.566 1.604 -8.924 1.00 0.00 C ATOM 562 CG HIS A 42 -0.286 2.851 -8.139 1.00 0.00 C ATOM 563 ND1 HIS A 42 -1.174 3.870 -7.878 1.00 0.00 N ATOM 564 CD2 HIS A 42 0.818 3.056 -7.368 1.00 0.00 C ATOM 565 CE1 HIS A 42 -0.591 4.690 -6.986 1.00 0.00 C ATOM 566 NE2 HIS A 42 0.629 4.238 -6.644 1.00 0.00 N ATOM 0 H HIS A 42 -1.063 1.147 -12.074 1.00 0.00 H new ATOM 0 HA HIS A 42 -0.047 2.587 -10.736 1.00 0.00 H new ATOM 0 HB2 HIS A 42 -1.646 1.471 -8.987 1.00 0.00 H new ATOM 0 HB3 HIS A 42 -0.172 0.752 -8.371 1.00 0.00 H new ATOM 0 HD1 HIS A 42 -2.102 3.982 -8.286 1.00 0.00 H new ATOM 0 HD2 HIS A 42 1.688 2.417 -7.323 1.00 0.00 H new ATOM 0 HE1 HIS A 42 -1.042 5.591 -6.596 1.00 0.00 H new ATOM 573 N LYS A 43 1.817 -0.110 -10.374 1.00 0.00 N ATOM 574 CA LYS A 43 3.134 -0.675 -10.625 1.00 0.00 C ATOM 575 C LYS A 43 4.088 -0.502 -9.436 1.00 0.00 C ATOM 576 O LYS A 43 4.497 0.609 -9.099 1.00 0.00 O ATOM 577 CB LYS A 43 3.655 -0.234 -12.013 1.00 0.00 C ATOM 578 CG LYS A 43 5.127 -0.526 -12.334 1.00 0.00 C ATOM 579 CD LYS A 43 6.178 0.422 -11.724 1.00 0.00 C ATOM 580 CE LYS A 43 5.891 1.932 -11.861 1.00 0.00 C ATOM 581 NZ LYS A 43 4.951 2.453 -10.841 1.00 0.00 N ATOM 0 H LYS A 43 1.118 -0.829 -10.187 1.00 0.00 H new ATOM 0 HA LYS A 43 3.060 -1.760 -10.694 1.00 0.00 H new ATOM 0 HB2 LYS A 43 3.041 -0.717 -12.773 1.00 0.00 H new ATOM 0 HB3 LYS A 43 3.495 0.840 -12.109 1.00 0.00 H new ATOM 0 HG2 LYS A 43 5.352 -1.539 -12.001 1.00 0.00 H new ATOM 0 HG3 LYS A 43 5.247 -0.512 -13.417 1.00 0.00 H new ATOM 0 HD2 LYS A 43 6.278 0.187 -10.664 1.00 0.00 H new ATOM 0 HD3 LYS A 43 7.141 0.212 -12.190 1.00 0.00 H new ATOM 0 HE2 LYS A 43 6.831 2.480 -11.790 1.00 0.00 H new ATOM 0 HE3 LYS A 43 5.482 2.127 -12.853 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 5.203 3.434 -10.606 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 3.981 2.425 -11.216 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 5.008 1.866 -9.984 1.00 0.00 H new ATOM 591 N PHE A 44 4.467 -1.623 -8.817 1.00 0.00 N ATOM 592 CA PHE A 44 5.340 -1.714 -7.655 1.00 0.00 C ATOM 593 C PHE A 44 4.745 -0.908 -6.504 1.00 0.00 C ATOM 594 O PHE A 44 5.340 0.063 -6.040 1.00 0.00 O ATOM 595 CB PHE A 44 6.783 -1.315 -8.016 1.00 0.00 C ATOM 596 CG PHE A 44 7.903 -1.748 -7.077 1.00 0.00 C ATOM 597 CD1 PHE A 44 7.656 -2.250 -5.781 1.00 0.00 C ATOM 598 CD2 PHE A 44 9.234 -1.618 -7.519 1.00 0.00 C ATOM 599 CE1 PHE A 44 8.726 -2.612 -4.944 1.00 0.00 C ATOM 600 CE2 PHE A 44 10.303 -1.988 -6.685 1.00 0.00 C ATOM 601 CZ PHE A 44 10.049 -2.489 -5.397 1.00 0.00 C ATOM 0 H PHE A 44 4.153 -2.540 -9.135 1.00 0.00 H new ATOM 0 HA PHE A 44 5.404 -2.748 -7.317 1.00 0.00 H new ATOM 0 HB2 PHE A 44 7.003 -1.717 -9.005 1.00 0.00 H new ATOM 0 HB3 PHE A 44 6.818 -0.229 -8.098 1.00 0.00 H new ATOM 0 HD1 PHE A 44 6.640 -2.357 -5.431 1.00 0.00 H new ATOM 0 HD2 PHE A 44 9.435 -1.231 -8.507 1.00 0.00 H new ATOM 0 HE1 PHE A 44 8.530 -2.986 -3.950 1.00 0.00 H new ATOM 0 HE2 PHE A 44 11.320 -1.887 -7.034 1.00 0.00 H new ATOM 0 HZ PHE A 44 10.869 -2.779 -4.757 1.00 0.00 H new ATOM 610 N ALA A 45 3.572 -1.331 -6.027 1.00 0.00 N ATOM 611 CA ALA A 45 2.960 -0.716 -4.855 1.00 0.00 C ATOM 612 C ALA A 45 2.050 -1.709 -4.141 1.00 0.00 C ATOM 613 O ALA A 45 1.440 -2.556 -4.784 1.00 0.00 O ATOM 614 CB ALA A 45 2.202 0.546 -5.268 1.00 0.00 C ATOM 0 H ALA A 45 3.032 -2.094 -6.435 1.00 0.00 H new ATOM 0 HA ALA A 45 3.742 -0.428 -4.152 1.00 0.00 H new ATOM 0 HB1 ALA A 45 1.747 1.001 -4.388 1.00 0.00 H new ATOM 0 HB2 ALA A 45 2.894 1.253 -5.725 1.00 0.00 H new ATOM 0 HB3 ALA A 45 1.424 0.285 -5.985 1.00 0.00 H new ATOM 620 N CYS A 46 1.990 -1.617 -2.811 1.00 0.00 N ATOM 621 CA CYS A 46 1.244 -2.531 -1.953 1.00 0.00 C ATOM 622 C CYS A 46 -0.249 -2.204 -2.002 1.00 0.00 C ATOM 623 O CYS A 46 -0.718 -1.321 -1.280 1.00 0.00 O ATOM 624 CB CYS A 46 1.808 -2.452 -0.530 1.00 0.00 C ATOM 625 SG CYS A 46 0.877 -3.356 0.736 1.00 0.00 S ATOM 0 H CYS A 46 2.473 -0.885 -2.290 1.00 0.00 H new ATOM 0 HA CYS A 46 1.355 -3.556 -2.307 1.00 0.00 H new ATOM 0 HB2 CYS A 46 2.830 -2.830 -0.543 1.00 0.00 H new ATOM 0 HB3 CYS A 46 1.860 -1.403 -0.237 1.00 0.00 H new ATOM 629 N TYR A 47 -0.997 -2.903 -2.867 1.00 0.00 N ATOM 630 CA TYR A 47 -2.445 -2.801 -2.916 1.00 0.00 C ATOM 631 C TYR A 47 -2.999 -3.571 -1.724 1.00 0.00 C ATOM 632 O TYR A 47 -3.187 -4.789 -1.753 1.00 0.00 O ATOM 633 CB TYR A 47 -3.029 -3.264 -4.258 1.00 0.00 C ATOM 634 CG TYR A 47 -4.469 -2.815 -4.471 1.00 0.00 C ATOM 635 CD1 TYR A 47 -4.762 -1.440 -4.558 1.00 0.00 C ATOM 636 CD2 TYR A 47 -5.518 -3.747 -4.584 1.00 0.00 C ATOM 637 CE1 TYR A 47 -6.083 -1.002 -4.742 1.00 0.00 C ATOM 638 CE2 TYR A 47 -6.837 -3.309 -4.795 1.00 0.00 C ATOM 639 CZ TYR A 47 -7.125 -1.937 -4.839 1.00 0.00 C ATOM 640 OH TYR A 47 -8.420 -1.523 -4.897 1.00 0.00 O ATOM 0 H TYR A 47 -0.606 -3.553 -3.549 1.00 0.00 H new ATOM 0 HA TYR A 47 -2.746 -1.756 -2.847 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -2.411 -2.878 -5.069 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -2.982 -4.352 -4.312 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -3.964 -0.717 -4.483 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -5.308 -4.804 -4.508 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -6.297 0.054 -4.809 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -7.630 -4.030 -4.924 1.00 0.00 H new ATOM 0 HH TYR A 47 -8.642 -1.028 -4.081 1.00 0.00 H new ATOM 649 N CYS A 48 -3.195 -2.833 -0.640 1.00 0.00 N ATOM 650 CA CYS A 48 -3.722 -3.343 0.600 1.00 0.00 C ATOM 651 C CYS A 48 -5.214 -3.591 0.472 1.00 0.00 C ATOM 652 O CYS A 48 -5.862 -3.077 -0.440 1.00 0.00 O ATOM 653 CB CYS A 48 -3.436 -2.336 1.698 1.00 0.00 C ATOM 654 SG CYS A 48 -3.457 -2.971 3.352 1.00 0.00 S ATOM 0 H CYS A 48 -2.983 -1.836 -0.607 1.00 0.00 H new ATOM 0 HA CYS A 48 -3.246 -4.292 0.846 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -2.458 -1.892 1.512 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -4.169 -1.533 1.628 1.00 0.00 H new ATOM 658 N LYS A 49 -5.742 -4.402 1.381 1.00 0.00 N ATOM 659 CA LYS A 49 -7.102 -4.911 1.347 1.00 0.00 C ATOM 660 C LYS A 49 -7.852 -4.553 2.634 1.00 0.00 C ATOM 661 O LYS A 49 -7.428 -4.960 3.711 1.00 0.00 O ATOM 662 CB LYS A 49 -7.053 -6.429 1.124 1.00 0.00 C ATOM 663 CG LYS A 49 -6.390 -6.877 -0.184 1.00 0.00 C ATOM 664 CD LYS A 49 -7.350 -6.509 -1.303 1.00 0.00 C ATOM 665 CE LYS A 49 -6.902 -6.895 -2.701 1.00 0.00 C ATOM 666 NZ LYS A 49 -8.015 -6.642 -3.644 1.00 0.00 N ATOM 0 H LYS A 49 -5.214 -4.733 2.189 1.00 0.00 H new ATOM 0 HA LYS A 49 -7.649 -4.448 0.526 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -6.519 -6.885 1.958 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -8.072 -6.816 1.147 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -5.428 -6.383 -0.320 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -6.199 -7.950 -0.174 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -8.311 -6.983 -1.104 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -7.515 -5.432 -1.277 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -6.024 -6.317 -2.989 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -6.615 -7.946 -2.729 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -7.631 -6.322 -4.556 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -8.557 -7.518 -3.785 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -8.640 -5.907 -3.255 1.00 0.00 H new ATOM 676 N ASP A 50 -8.978 -3.834 2.528 1.00 0.00 N ATOM 677 CA ASP A 50 -9.697 -3.210 3.644 1.00 0.00 C ATOM 678 C ASP A 50 -8.768 -2.367 4.517 1.00 0.00 C ATOM 679 O ASP A 50 -8.790 -2.430 5.742 1.00 0.00 O ATOM 680 CB ASP A 50 -10.504 -4.223 4.470 1.00 0.00 C ATOM 681 CG ASP A 50 -11.888 -4.507 3.901 1.00 0.00 C ATOM 682 OD1 ASP A 50 -12.061 -4.328 2.673 1.00 0.00 O ATOM 683 OD2 ASP A 50 -12.728 -5.004 4.675 1.00 0.00 O ATOM 0 H ASP A 50 -9.429 -3.666 1.629 1.00 0.00 H new ATOM 0 HA ASP A 50 -10.426 -2.531 3.201 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -9.946 -5.157 4.530 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -10.609 -3.848 5.488 1.00 0.00 H new ATOM 687 N LEU A 51 -7.962 -1.524 3.883 1.00 0.00 N ATOM 688 CA LEU A 51 -7.140 -0.551 4.573 1.00 0.00 C ATOM 689 C LEU A 51 -8.063 0.489 5.225 1.00 0.00 C ATOM 690 O LEU A 51 -8.711 1.221 4.471 1.00 0.00 O ATOM 691 CB LEU A 51 -6.226 0.090 3.523 1.00 0.00 C ATOM 692 CG LEU A 51 -5.239 1.095 4.128 1.00 0.00 C ATOM 693 CD1 LEU A 51 -4.154 0.383 4.940 1.00 0.00 C ATOM 694 CD2 LEU A 51 -4.585 1.889 2.992 1.00 0.00 C ATOM 0 H LEU A 51 -7.863 -1.500 2.868 1.00 0.00 H new ATOM 0 HA LEU A 51 -6.531 -1.002 5.357 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -5.670 -0.692 3.006 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -6.838 0.594 2.775 1.00 0.00 H new ATOM 0 HG LEU A 51 -5.783 1.761 4.798 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -3.469 1.121 5.357 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -4.617 -0.181 5.750 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -3.603 -0.299 4.292 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -3.880 2.608 3.409 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -4.056 1.205 2.328 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -5.353 2.419 2.429 1.00 0.00 H new ATOM 705 N PRO A 52 -8.152 0.581 6.567 1.00 0.00 N ATOM 706 CA PRO A 52 -9.070 1.491 7.246 1.00 0.00 C ATOM 707 C PRO A 52 -8.768 2.940 6.867 1.00 0.00 C ATOM 708 O PRO A 52 -7.610 3.287 6.630 1.00 0.00 O ATOM 709 CB PRO A 52 -8.900 1.228 8.745 1.00 0.00 C ATOM 710 CG PRO A 52 -7.486 0.658 8.848 1.00 0.00 C ATOM 711 CD PRO A 52 -7.341 -0.129 7.547 1.00 0.00 C ATOM 0 HA PRO A 52 -10.106 1.322 6.952 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -9.008 2.143 9.328 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -9.645 0.524 9.116 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -6.737 1.446 8.929 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -7.371 0.018 9.723 1.00 0.00 H new ATOM 0 HD2 PRO A 52 -6.299 -0.177 7.232 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -7.685 -1.156 7.670 1.00 0.00 H new ATOM 716 N ASP A 53 -9.811 3.777 6.761 1.00 0.00 N ATOM 717 CA ASP A 53 -9.686 5.026 6.018 1.00 0.00 C ATOM 718 C ASP A 53 -8.624 5.974 6.571 1.00 0.00 C ATOM 719 O ASP A 53 -7.914 6.629 5.809 1.00 0.00 O ATOM 720 CB ASP A 53 -11.023 5.713 5.747 1.00 0.00 C ATOM 721 CG ASP A 53 -10.832 6.844 4.736 1.00 0.00 C ATOM 722 OD1 ASP A 53 -10.315 6.551 3.628 1.00 0.00 O ATOM 723 OD2 ASP A 53 -11.181 7.986 5.092 1.00 0.00 O ATOM 0 H ASP A 53 -10.729 3.612 7.173 1.00 0.00 H new ATOM 0 HA ASP A 53 -9.312 4.724 5.040 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -11.743 4.989 5.364 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -11.433 6.109 6.676 1.00 0.00 H new ATOM 727 N ASN A 54 -8.476 5.972 7.899 1.00 0.00 N ATOM 728 CA ASN A 54 -7.401 6.643 8.622 1.00 0.00 C ATOM 729 C ASN A 54 -6.056 6.538 7.897 1.00 0.00 C ATOM 730 O ASN A 54 -5.337 7.528 7.786 1.00 0.00 O ATOM 731 CB ASN A 54 -7.282 6.036 10.023 1.00 0.00 C ATOM 732 CG ASN A 54 -6.120 6.640 10.793 1.00 0.00 C ATOM 733 OD1 ASN A 54 -6.212 7.751 11.301 1.00 0.00 O ATOM 734 ND2 ASN A 54 -5.022 5.906 10.910 1.00 0.00 N ATOM 0 H ASN A 54 -9.125 5.486 8.518 1.00 0.00 H new ATOM 0 HA ASN A 54 -7.652 7.702 8.684 1.00 0.00 H new ATOM 0 HB2 ASN A 54 -8.209 6.201 10.572 1.00 0.00 H new ATOM 0 HB3 ASN A 54 -7.146 4.957 9.943 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -4.223 6.263 11.435 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -4.976 4.984 10.475 1.00 0.00 H new ATOM 740 N VAL A 55 -5.701 5.340 7.421 1.00 0.00 N ATOM 741 CA VAL A 55 -4.473 5.151 6.665 1.00 0.00 C ATOM 742 C VAL A 55 -4.754 5.538 5.202 1.00 0.00 C ATOM 743 O VAL A 55 -5.681 4.991 4.587 1.00 0.00 O ATOM 744 CB VAL A 55 -3.948 3.715 6.821 1.00 0.00 C ATOM 745 CG1 VAL A 55 -2.526 3.625 6.252 1.00 0.00 C ATOM 746 CG2 VAL A 55 -3.906 3.284 8.295 1.00 0.00 C ATOM 0 H VAL A 55 -6.251 4.491 7.549 1.00 0.00 H new ATOM 0 HA VAL A 55 -3.678 5.792 7.047 1.00 0.00 H new ATOM 0 HB VAL A 55 -4.627 3.055 6.281 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -2.154 2.607 6.363 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -2.539 3.894 5.196 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -1.874 4.311 6.793 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -3.530 2.263 8.365 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -3.248 3.952 8.851 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -4.910 3.330 8.716 1.00 0.00 H new ATOM 756 N PRO A 56 -4.011 6.508 4.641 1.00 0.00 N ATOM 757 CA PRO A 56 -4.338 7.107 3.359 1.00 0.00 C ATOM 758 C PRO A 56 -4.068 6.151 2.199 1.00 0.00 C ATOM 759 O PRO A 56 -3.277 5.213 2.311 1.00 0.00 O ATOM 760 CB PRO A 56 -3.467 8.364 3.260 1.00 0.00 C ATOM 761 CG PRO A 56 -2.241 7.995 4.093 1.00 0.00 C ATOM 762 CD PRO A 56 -2.847 7.162 5.221 1.00 0.00 C ATOM 0 HA PRO A 56 -5.400 7.346 3.295 1.00 0.00 H new ATOM 0 HB2 PRO A 56 -3.201 8.591 2.228 1.00 0.00 H new ATOM 0 HB3 PRO A 56 -3.977 9.241 3.658 1.00 0.00 H new ATOM 0 HG2 PRO A 56 -1.513 7.426 3.514 1.00 0.00 H new ATOM 0 HG3 PRO A 56 -1.727 8.878 4.472 1.00 0.00 H new ATOM 0 HD2 PRO A 56 -2.132 6.430 5.596 1.00 0.00 H new ATOM 0 HD3 PRO A 56 -3.130 7.791 6.065 1.00 0.00 H new ATOM 767 N ILE A 57 -4.725 6.426 1.071 1.00 0.00 N ATOM 768 CA ILE A 57 -4.471 5.763 -0.197 1.00 0.00 C ATOM 769 C ILE A 57 -3.330 6.500 -0.904 1.00 0.00 C ATOM 770 O ILE A 57 -3.174 7.708 -0.731 1.00 0.00 O ATOM 771 CB ILE A 57 -5.760 5.732 -1.044 1.00 0.00 C ATOM 772 CG1 ILE A 57 -6.112 7.104 -1.654 1.00 0.00 C ATOM 773 CG2 ILE A 57 -6.929 5.209 -0.192 1.00 0.00 C ATOM 774 CD1 ILE A 57 -7.408 7.072 -2.468 1.00 0.00 C ATOM 0 H ILE A 57 -5.461 7.130 1.018 1.00 0.00 H new ATOM 0 HA ILE A 57 -4.171 4.727 -0.041 1.00 0.00 H new ATOM 0 HB ILE A 57 -5.579 5.058 -1.881 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -6.208 7.839 -0.855 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -5.294 7.434 -2.294 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -7.837 5.189 -0.794 1.00 0.00 H new ATOM 0 HG22 ILE A 57 -6.703 4.202 0.157 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -7.077 5.866 0.665 1.00 0.00 H new ATOM 0 HD11 ILE A 57 -7.607 8.064 -2.874 1.00 0.00 H new ATOM 0 HD12 ILE A 57 -7.306 6.359 -3.286 1.00 0.00 H new ATOM 0 HD13 ILE A 57 -8.235 6.771 -1.824 1.00 0.00 H new ATOM 785 N ARG A 58 -2.544 5.793 -1.717 1.00 0.00 N ATOM 786 CA ARG A 58 -1.484 6.399 -2.501 1.00 0.00 C ATOM 787 C ARG A 58 -2.131 7.203 -3.636 1.00 0.00 C ATOM 788 O ARG A 58 -2.630 6.607 -4.590 1.00 0.00 O ATOM 789 CB ARG A 58 -0.519 5.312 -3.012 1.00 0.00 C ATOM 790 CG ARG A 58 0.925 5.807 -3.168 1.00 0.00 C ATOM 791 CD ARG A 58 1.094 6.897 -4.226 1.00 0.00 C ATOM 792 NE ARG A 58 2.360 7.613 -4.049 1.00 0.00 N ATOM 793 CZ ARG A 58 2.759 8.639 -4.808 1.00 0.00 C ATOM 794 NH1 ARG A 58 2.101 8.956 -5.921 1.00 0.00 N ATOM 795 NH2 ARG A 58 3.785 9.398 -4.428 1.00 0.00 N ATOM 0 H ARG A 58 -2.630 4.785 -1.846 1.00 0.00 H new ATOM 0 HA ARG A 58 -0.886 7.081 -1.897 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -0.534 4.469 -2.321 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -0.875 4.943 -3.974 1.00 0.00 H new ATOM 0 HG2 ARG A 58 1.274 6.188 -2.208 1.00 0.00 H new ATOM 0 HG3 ARG A 58 1.563 4.962 -3.426 1.00 0.00 H new ATOM 0 HD2 ARG A 58 1.061 6.451 -5.220 1.00 0.00 H new ATOM 0 HD3 ARG A 58 0.263 7.600 -4.164 1.00 0.00 H new ATOM 0 HE ARG A 58 2.978 7.309 -3.297 1.00 0.00 H new ATOM 0 HH11 ARG A 58 1.284 8.414 -6.202 1.00 0.00 H new ATOM 0 HH12 ARG A 58 2.414 9.741 -6.493 1.00 0.00 H new ATOM 0 HH21 ARG A 58 4.271 9.198 -3.554 1.00 0.00 H new ATOM 0 HH22 ARG A 58 4.085 10.179 -5.011 1.00 0.00 H new ATOM 806 N VAL A 59 -2.114 8.540 -3.571 1.00 0.00 N ATOM 807 CA VAL A 59 -2.689 9.360 -4.637 1.00 0.00 C ATOM 808 C VAL A 59 -1.644 9.522 -5.747 1.00 0.00 C ATOM 809 O VAL A 59 -0.444 9.488 -5.451 1.00 0.00 O ATOM 810 CB VAL A 59 -3.221 10.702 -4.097 1.00 0.00 C ATOM 811 CG1 VAL A 59 -4.338 10.462 -3.073 1.00 0.00 C ATOM 812 CG2 VAL A 59 -2.151 11.605 -3.474 1.00 0.00 C ATOM 0 H VAL A 59 -1.712 9.070 -2.798 1.00 0.00 H new ATOM 0 HA VAL A 59 -3.561 8.863 -5.062 1.00 0.00 H new ATOM 0 HB VAL A 59 -3.602 11.231 -4.971 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -4.703 11.420 -2.701 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -5.157 9.921 -3.548 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -3.949 9.874 -2.241 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -2.613 12.527 -3.121 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -1.683 11.089 -2.635 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -1.394 11.842 -4.222 1.00 0.00 H new ATOM 822 N PRO A 60 -2.034 9.677 -7.022 1.00 0.00 N ATOM 823 CA PRO A 60 -1.093 9.769 -8.130 1.00 0.00 C ATOM 824 C PRO A 60 -0.413 11.149 -8.167 1.00 0.00 C ATOM 825 O PRO A 60 -0.623 11.930 -9.090 1.00 0.00 O ATOM 826 CB PRO A 60 -1.930 9.472 -9.381 1.00 0.00 C ATOM 827 CG PRO A 60 -3.312 9.998 -8.999 1.00 0.00 C ATOM 828 CD PRO A 60 -3.404 9.650 -7.513 1.00 0.00 C ATOM 0 HA PRO A 60 -0.267 9.064 -8.043 1.00 0.00 H new ATOM 0 HB2 PRO A 60 -1.534 9.978 -10.262 1.00 0.00 H new ATOM 0 HB3 PRO A 60 -1.952 8.406 -9.609 1.00 0.00 H new ATOM 0 HG2 PRO A 60 -3.398 11.071 -9.170 1.00 0.00 H new ATOM 0 HG3 PRO A 60 -4.102 9.518 -9.577 1.00 0.00 H new ATOM 0 HD2 PRO A 60 -4.026 10.368 -6.979 1.00 0.00 H new ATOM 0 HD3 PRO A 60 -3.854 8.668 -7.367 1.00 0.00 H new ATOM 833 N GLY A 61 0.419 11.444 -7.163 1.00 0.00 N ATOM 834 CA GLY A 61 1.161 12.691 -7.066 1.00 0.00 C ATOM 835 C GLY A 61 2.484 12.500 -6.321 1.00 0.00 C ATOM 836 O GLY A 61 3.041 11.397 -6.285 1.00 0.00 O ATOM 0 H GLY A 61 0.594 10.808 -6.385 1.00 0.00 H new ATOM 0 HA2 GLY A 61 1.358 13.077 -8.066 1.00 0.00 H new ATOM 0 HA3 GLY A 61 0.556 13.436 -6.550 1.00 0.00 H new ATOM 840 N LYS A 62 2.982 13.584 -5.720 1.00 0.00 N ATOM 841 CA LYS A 62 4.251 13.613 -5.003 1.00 0.00 C ATOM 842 C LYS A 62 4.175 12.766 -3.722 1.00 0.00 C ATOM 843 O LYS A 62 3.181 12.083 -3.475 1.00 0.00 O ATOM 844 CB LYS A 62 4.636 15.075 -4.706 1.00 0.00 C ATOM 845 CG LYS A 62 4.741 15.925 -5.984 1.00 0.00 C ATOM 846 CD LYS A 62 5.047 17.403 -5.682 1.00 0.00 C ATOM 847 CE LYS A 62 6.445 17.680 -5.103 1.00 0.00 C ATOM 848 NZ LYS A 62 7.534 17.329 -6.039 1.00 0.00 N ATOM 0 H LYS A 62 2.501 14.483 -5.721 1.00 0.00 H new ATOM 0 HA LYS A 62 5.031 13.173 -5.625 1.00 0.00 H new ATOM 0 HB2 LYS A 62 3.894 15.515 -4.040 1.00 0.00 H new ATOM 0 HB3 LYS A 62 5.590 15.097 -4.179 1.00 0.00 H new ATOM 0 HG2 LYS A 62 5.524 15.518 -6.624 1.00 0.00 H new ATOM 0 HG3 LYS A 62 3.806 15.857 -6.540 1.00 0.00 H new ATOM 0 HD2 LYS A 62 4.933 17.976 -6.602 1.00 0.00 H new ATOM 0 HD3 LYS A 62 4.301 17.775 -4.980 1.00 0.00 H new ATOM 0 HE2 LYS A 62 6.522 18.736 -4.843 1.00 0.00 H new ATOM 0 HE3 LYS A 62 6.569 17.114 -4.180 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 8.452 17.552 -5.603 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 7.491 16.313 -6.256 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 7.426 17.875 -6.918 1.00 0.00 H new ATOM 858 N CYS A 63 5.242 12.787 -2.922 1.00 0.00 N ATOM 859 CA CYS A 63 5.347 12.126 -1.627 1.00 0.00 C ATOM 860 C CYS A 63 6.354 12.952 -0.826 1.00 0.00 C ATOM 861 O CYS A 63 7.175 13.636 -1.448 1.00 0.00 O ATOM 862 CB CYS A 63 5.808 10.666 -1.818 1.00 0.00 C ATOM 863 SG CYS A 63 7.328 10.110 -0.990 1.00 0.00 S ATOM 0 H CYS A 63 6.094 13.289 -3.174 1.00 0.00 H new ATOM 0 HA CYS A 63 4.394 12.075 -1.101 1.00 0.00 H new ATOM 0 HB2 CYS A 63 4.996 10.018 -1.487 1.00 0.00 H new ATOM 0 HB3 CYS A 63 5.935 10.497 -2.887 1.00 0.00 H new ATOM 867 N HIS A 64 6.266 12.980 0.510 1.00 0.00 N ATOM 868 CA HIS A 64 7.165 13.772 1.349 1.00 0.00 C ATOM 869 C HIS A 64 7.699 12.919 2.492 1.00 0.00 C ATOM 870 O HIS A 64 7.042 11.962 2.897 1.00 0.00 O ATOM 871 CB HIS A 64 6.435 15.013 1.883 1.00 0.00 C ATOM 872 CG HIS A 64 5.620 15.729 0.836 1.00 0.00 C ATOM 873 ND1 HIS A 64 6.039 16.047 -0.436 1.00 0.00 N ATOM 874 CD2 HIS A 64 4.281 16.000 0.907 1.00 0.00 C ATOM 875 CE1 HIS A 64 4.976 16.522 -1.105 1.00 0.00 C ATOM 876 NE2 HIS A 64 3.879 16.508 -0.333 1.00 0.00 N ATOM 0 H HIS A 64 5.569 12.453 1.036 1.00 0.00 H new ATOM 0 HA HIS A 64 8.011 14.108 0.749 1.00 0.00 H new ATOM 0 HB2 HIS A 64 5.779 14.715 2.701 1.00 0.00 H new ATOM 0 HB3 HIS A 64 7.168 15.705 2.298 1.00 0.00 H new ATOM 0 HD2 HIS A 64 3.647 15.849 1.768 1.00 0.00 H new ATOM 0 HE1 HIS A 64 5.001 16.869 -2.127 1.00 0.00 H new ATOM 0 HE2 HIS A 64 2.940 16.808 -0.597 1.00 0.00 H new TER 883 HIS A 64