USER MOD reduce.3.24.130724 H: found=0, std=0, add=372, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 364 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 22 CYS SG : rot -146:sc= 0.606 USER MOD Set 1.2: A 25 CYS SG : rot 54:sc= 1.49 USER MOD Set 1.3: A 44 CYS SG : rot -65:sc= -1.68 USER MOD Set 1.4: A 47 CYS SG : rot 70:sc= 1.61 USER MOD Set 2.1: A 5 CYS SG : rot 147:sc= -0.223 USER MOD Set 2.2: A 8 CYS SG : rot 58:sc= 0.718 USER MOD Set 2.3: A 30 CYS SG : rot 180:sc= 0.984 USER MOD Set 2.4: A 33 CYS SG : rot 91:sc= -0.363 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc= -1.72! X(o=-1.7!,f=-1.9) USER MOD Single : A 21 THR OG1 : rot 70:sc= 0.253 USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 HIS : no HD1:sc= -0.176 X(o=-0.18,f=0) USER MOD Single : A 36 GLN : amide:sc= -0.856 K(o=-0.86,f=0) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 ASN : amide:sc= -7.61! C(o=-7.6!,f=-18!) USER MOD Single : A 41 THR OG1 : rot 81:sc= -0.321 USER MOD Single : A 45 LYS NZ :NH3+ 141:sc= 0.0157 (180deg=0) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 12 N ASP A 2 10.184 9.409 9.777 1.00 0.00 N ATOM 13 CA ASP A 2 11.484 9.061 9.216 1.00 0.00 C ATOM 14 C ASP A 2 11.323 8.318 7.893 1.00 0.00 C ATOM 15 O ASP A 2 12.307 7.931 7.264 1.00 0.00 O ATOM 16 CB ASP A 2 12.276 8.202 10.204 1.00 0.00 C ATOM 17 CG ASP A 2 12.147 8.694 11.632 1.00 0.00 C ATOM 18 OD1 ASP A 2 12.293 7.872 12.560 1.00 0.00 O ATOM 19 OD2 ASP A 2 11.899 9.904 11.822 1.00 0.00 O ATOM 0 HA ASP A 2 12.031 9.985 9.029 1.00 0.00 H new ATOM 0 HB2 ASP A 2 11.927 7.171 10.145 1.00 0.00 H new ATOM 0 HB3 ASP A 2 13.328 8.200 9.917 1.00 0.00 H new ATOM 24 N ARG A 3 10.076 8.122 7.479 1.00 0.00 N ATOM 25 CA ARG A 3 9.786 7.423 6.232 1.00 0.00 C ATOM 26 C ARG A 3 9.933 5.915 6.407 1.00 0.00 C ATOM 27 O ARG A 3 10.797 5.287 5.791 1.00 0.00 O ATOM 28 CB ARG A 3 10.717 7.912 5.121 1.00 0.00 C ATOM 29 CG ARG A 3 10.990 9.406 5.169 1.00 0.00 C ATOM 30 CD ARG A 3 10.484 10.105 3.918 1.00 0.00 C ATOM 31 NE ARG A 3 10.013 11.459 4.199 1.00 0.00 N ATOM 32 CZ ARG A 3 9.371 12.213 3.313 1.00 0.00 C ATOM 33 NH1 ARG A 3 9.125 11.748 2.097 1.00 0.00 N ATOM 34 NH2 ARG A 3 8.974 13.435 3.645 1.00 0.00 N ATOM 0 H ARG A 3 9.250 8.437 7.988 1.00 0.00 H new ATOM 0 HA ARG A 3 8.754 7.640 5.954 1.00 0.00 H new ATOM 0 HB2 ARG A 3 11.664 7.376 5.190 1.00 0.00 H new ATOM 0 HB3 ARG A 3 10.278 7.662 4.155 1.00 0.00 H new ATOM 0 HG2 ARG A 3 10.509 9.837 6.047 1.00 0.00 H new ATOM 0 HG3 ARG A 3 12.061 9.578 5.275 1.00 0.00 H new ATOM 0 HD2 ARG A 3 11.283 10.146 3.177 1.00 0.00 H new ATOM 0 HD3 ARG A 3 9.673 9.523 3.480 1.00 0.00 H new ATOM 0 HE ARG A 3 10.186 11.847 5.126 1.00 0.00 H new ATOM 0 HH11 ARG A 3 9.429 10.809 1.839 1.00 0.00 H new ATOM 0 HH12 ARG A 3 8.632 12.329 1.419 1.00 0.00 H new ATOM 0 HH21 ARG A 3 9.162 13.796 4.580 1.00 0.00 H new ATOM 0 HH22 ARG A 3 8.481 14.014 2.965 1.00 0.00 H new ATOM 48 N THR A 4 9.085 5.336 7.252 1.00 0.00 N ATOM 49 CA THR A 4 9.121 3.903 7.510 1.00 0.00 C ATOM 50 C THR A 4 7.880 3.212 6.955 1.00 0.00 C ATOM 51 O THR A 4 6.803 3.807 6.891 1.00 0.00 O ATOM 52 CB THR A 4 9.231 3.605 9.017 1.00 0.00 C ATOM 53 OG1 THR A 4 9.555 4.804 9.730 1.00 0.00 O ATOM 54 CG2 THR A 4 10.291 2.547 9.284 1.00 0.00 C ATOM 0 H THR A 4 8.364 5.839 7.769 1.00 0.00 H new ATOM 0 HA THR A 4 10.006 3.514 7.006 1.00 0.00 H new ATOM 0 HB THR A 4 8.269 3.226 9.362 1.00 0.00 H new ATOM 0 HG1 THR A 4 9.622 4.607 10.688 1.00 0.00 H new ATOM 0 HG21 THR A 4 10.350 2.354 10.355 1.00 0.00 H new ATOM 0 HG22 THR A 4 10.026 1.627 8.763 1.00 0.00 H new ATOM 0 HG23 THR A 4 11.257 2.901 8.925 1.00 0.00 H new ATOM 62 N CYS A 5 8.036 1.954 6.557 1.00 0.00 N ATOM 63 CA CYS A 5 6.927 1.182 6.009 1.00 0.00 C ATOM 64 C CYS A 5 5.779 1.092 7.011 1.00 0.00 C ATOM 65 O CYS A 5 6.002 0.982 8.216 1.00 0.00 O ATOM 66 CB CYS A 5 7.397 -0.223 5.626 1.00 0.00 C ATOM 67 SG CYS A 5 6.180 -1.176 4.662 1.00 0.00 S ATOM 0 H CYS A 5 8.920 1.447 6.604 1.00 0.00 H new ATOM 0 HA CYS A 5 6.567 1.693 5.116 1.00 0.00 H new ATOM 0 HB2 CYS A 5 8.318 -0.142 5.049 1.00 0.00 H new ATOM 0 HB3 CYS A 5 7.637 -0.775 6.535 1.00 0.00 H new ATOM 0 HG CYS A 5 6.802 -1.955 3.827 1.00 0.00 H new ATOM 72 N ALA A 6 4.552 1.137 6.503 1.00 0.00 N ATOM 73 CA ALA A 6 3.370 1.057 7.351 1.00 0.00 C ATOM 74 C ALA A 6 2.968 -0.393 7.599 1.00 0.00 C ATOM 75 O ALA A 6 1.904 -0.666 8.152 1.00 0.00 O ATOM 76 CB ALA A 6 2.217 1.826 6.724 1.00 0.00 C ATOM 0 H ALA A 6 4.351 1.229 5.507 1.00 0.00 H new ATOM 0 HA ALA A 6 3.613 1.508 8.313 1.00 0.00 H new ATOM 0 HB1 ALA A 6 1.341 1.757 7.369 1.00 0.00 H new ATOM 0 HB2 ALA A 6 2.499 2.872 6.605 1.00 0.00 H new ATOM 0 HB3 ALA A 6 1.984 1.400 5.748 1.00 0.00 H new ATOM 82 N ARG A 7 3.828 -1.319 7.185 1.00 0.00 N ATOM 83 CA ARG A 7 3.560 -2.741 7.360 1.00 0.00 C ATOM 84 C ARG A 7 4.772 -3.452 7.956 1.00 0.00 C ATOM 85 O ARG A 7 4.631 -4.405 8.724 1.00 0.00 O ATOM 86 CB ARG A 7 3.187 -3.381 6.021 1.00 0.00 C ATOM 87 CG ARG A 7 2.624 -2.395 5.011 1.00 0.00 C ATOM 88 CD ARG A 7 1.278 -1.847 5.459 1.00 0.00 C ATOM 89 NE ARG A 7 1.128 -0.431 5.135 1.00 0.00 N ATOM 90 CZ ARG A 7 -0.048 0.173 5.007 1.00 0.00 C ATOM 91 NH1 ARG A 7 -1.170 -0.512 5.176 1.00 0.00 N ATOM 92 NH2 ARG A 7 -0.103 1.465 4.711 1.00 0.00 N ATOM 0 H ARG A 7 4.715 -1.110 6.727 1.00 0.00 H new ATOM 0 HA ARG A 7 2.722 -2.845 8.050 1.00 0.00 H new ATOM 0 HB2 ARG A 7 4.071 -3.858 5.597 1.00 0.00 H new ATOM 0 HB3 ARG A 7 2.453 -4.168 6.196 1.00 0.00 H new ATOM 0 HG2 ARG A 7 3.326 -1.572 4.874 1.00 0.00 H new ATOM 0 HG3 ARG A 7 2.515 -2.886 4.044 1.00 0.00 H new ATOM 0 HD2 ARG A 7 0.479 -2.415 4.982 1.00 0.00 H new ATOM 0 HD3 ARG A 7 1.170 -1.986 6.535 1.00 0.00 H new ATOM 0 HE ARG A 7 1.973 0.125 5.000 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -1.132 -1.505 5.405 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -2.072 -0.046 5.077 1.00 0.00 H new ATOM 0 HH21 ARG A 7 0.758 1.996 4.581 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -1.007 1.928 4.613 1.00 0.00 H new ATOM 106 N CYS A 8 5.962 -2.984 7.595 1.00 0.00 N ATOM 107 CA CYS A 8 7.200 -3.575 8.093 1.00 0.00 C ATOM 108 C CYS A 8 7.856 -2.669 9.131 1.00 0.00 C ATOM 109 O CYS A 8 8.598 -3.136 9.994 1.00 0.00 O ATOM 110 CB CYS A 8 8.168 -3.829 6.937 1.00 0.00 C ATOM 111 SG CYS A 8 7.469 -4.837 5.589 1.00 0.00 S ATOM 0 H CYS A 8 6.096 -2.197 6.960 1.00 0.00 H new ATOM 0 HA CYS A 8 6.955 -4.525 8.569 1.00 0.00 H new ATOM 0 HB2 CYS A 8 8.490 -2.871 6.530 1.00 0.00 H new ATOM 0 HB3 CYS A 8 9.057 -4.326 7.324 1.00 0.00 H new ATOM 0 HG CYS A 8 6.403 -4.258 5.122 1.00 0.00 H new ATOM 116 N GLN A 9 7.575 -1.373 9.040 1.00 0.00 N ATOM 117 CA GLN A 9 8.138 -0.403 9.970 1.00 0.00 C ATOM 118 C GLN A 9 9.652 -0.303 9.804 1.00 0.00 C ATOM 119 O GLN A 9 10.370 0.009 10.752 1.00 0.00 O ATOM 120 CB GLN A 9 7.796 -0.787 11.411 1.00 0.00 C ATOM 121 CG GLN A 9 6.622 -0.011 11.984 1.00 0.00 C ATOM 122 CD GLN A 9 5.677 -0.888 12.782 1.00 0.00 C ATOM 123 OE1 GLN A 9 5.666 -0.850 14.013 1.00 0.00 O ATOM 124 NE2 GLN A 9 4.876 -1.685 12.083 1.00 0.00 N ATOM 0 H GLN A 9 6.961 -0.971 8.332 1.00 0.00 H new ATOM 0 HA GLN A 9 7.701 0.570 9.747 1.00 0.00 H new ATOM 0 HB2 GLN A 9 7.571 -1.853 11.451 1.00 0.00 H new ATOM 0 HB3 GLN A 9 8.671 -0.623 12.040 1.00 0.00 H new ATOM 0 HG2 GLN A 9 6.997 0.788 12.623 1.00 0.00 H new ATOM 0 HG3 GLN A 9 6.073 0.463 11.170 1.00 0.00 H new ATOM 0 HE21 GLN A 9 4.919 -1.684 11.064 1.00 0.00 H new ATOM 0 HE22 GLN A 9 4.218 -2.298 12.566 1.00 0.00 H new ATOM 133 N GLU A 10 10.127 -0.572 8.591 1.00 0.00 N ATOM 134 CA GLU A 10 11.555 -0.514 8.303 1.00 0.00 C ATOM 135 C GLU A 10 11.886 0.699 7.438 1.00 0.00 C ATOM 136 O GLU A 10 11.112 1.079 6.559 1.00 0.00 O ATOM 137 CB GLU A 10 12.008 -1.794 7.599 1.00 0.00 C ATOM 138 CG GLU A 10 12.780 -2.743 8.500 1.00 0.00 C ATOM 139 CD GLU A 10 13.570 -3.776 7.719 1.00 0.00 C ATOM 140 OE1 GLU A 10 13.554 -3.715 6.472 1.00 0.00 O ATOM 141 OE2 GLU A 10 14.202 -4.645 8.355 1.00 0.00 O ATOM 0 H GLU A 10 9.545 -0.831 7.794 1.00 0.00 H new ATOM 0 HA GLU A 10 12.087 -0.421 9.250 1.00 0.00 H new ATOM 0 HB2 GLU A 10 11.133 -2.311 7.205 1.00 0.00 H new ATOM 0 HB3 GLU A 10 12.632 -1.528 6.746 1.00 0.00 H new ATOM 0 HG2 GLU A 10 13.461 -2.169 9.128 1.00 0.00 H new ATOM 0 HG3 GLU A 10 12.084 -3.252 9.167 1.00 0.00 H new ATOM 148 N SER A 11 13.042 1.304 7.694 1.00 0.00 N ATOM 149 CA SER A 11 13.474 2.477 6.943 1.00 0.00 C ATOM 150 C SER A 11 13.366 2.230 5.442 1.00 0.00 C ATOM 151 O SER A 11 13.740 1.165 4.948 1.00 0.00 O ATOM 152 CB SER A 11 14.914 2.842 7.310 1.00 0.00 C ATOM 153 OG SER A 11 15.341 3.999 6.612 1.00 0.00 O ATOM 0 H SER A 11 13.696 1.001 8.416 1.00 0.00 H new ATOM 0 HA SER A 11 12.819 3.308 7.205 1.00 0.00 H new ATOM 0 HB2 SER A 11 14.986 3.014 8.384 1.00 0.00 H new ATOM 0 HB3 SER A 11 15.575 2.008 7.076 1.00 0.00 H new ATOM 0 HG SER A 11 16.263 4.212 6.865 1.00 0.00 H new ATOM 159 N LEU A 12 12.854 3.222 4.721 1.00 0.00 N ATOM 160 CA LEU A 12 12.697 3.115 3.275 1.00 0.00 C ATOM 161 C LEU A 12 14.017 3.390 2.561 1.00 0.00 C ATOM 162 O LEU A 12 14.321 2.778 1.538 1.00 0.00 O ATOM 163 CB LEU A 12 11.625 4.090 2.785 1.00 0.00 C ATOM 164 CG LEU A 12 10.175 3.684 3.053 1.00 0.00 C ATOM 165 CD1 LEU A 12 9.560 3.052 1.815 1.00 0.00 C ATOM 166 CD2 LEU A 12 10.099 2.729 4.236 1.00 0.00 C ATOM 0 H LEU A 12 12.541 4.109 5.115 1.00 0.00 H new ATOM 0 HA LEU A 12 12.386 2.096 3.043 1.00 0.00 H new ATOM 0 HB2 LEU A 12 11.802 5.059 3.252 1.00 0.00 H new ATOM 0 HB3 LEU A 12 11.750 4.227 1.711 1.00 0.00 H new ATOM 0 HG LEU A 12 9.606 4.581 3.298 1.00 0.00 H new ATOM 0 HD11 LEU A 12 8.528 2.770 2.025 1.00 0.00 H new ATOM 0 HD12 LEU A 12 9.580 3.767 0.993 1.00 0.00 H new ATOM 0 HD13 LEU A 12 10.130 2.165 1.538 1.00 0.00 H new ATOM 0 HD21 LEU A 12 9.060 2.450 4.413 1.00 0.00 H new ATOM 0 HD22 LEU A 12 10.683 1.834 4.019 1.00 0.00 H new ATOM 0 HD23 LEU A 12 10.500 3.217 5.124 1.00 0.00 H new ATOM 178 N GLY A 13 14.798 4.315 3.110 1.00 0.00 N ATOM 179 CA GLY A 13 16.077 4.655 2.514 1.00 0.00 C ATOM 180 C GLY A 13 15.935 5.186 1.101 1.00 0.00 C ATOM 181 O GLY A 13 15.439 6.294 0.894 1.00 0.00 O ATOM 0 H GLY A 13 14.568 4.835 3.957 1.00 0.00 H new ATOM 0 HA2 GLY A 13 16.575 5.403 3.132 1.00 0.00 H new ATOM 0 HA3 GLY A 13 16.716 3.772 2.505 1.00 0.00 H new ATOM 185 N ARG A 14 16.374 4.395 0.128 1.00 0.00 N ATOM 186 CA ARG A 14 16.296 4.793 -1.274 1.00 0.00 C ATOM 187 C ARG A 14 15.204 4.014 -2.000 1.00 0.00 C ATOM 188 O ARG A 14 15.470 3.326 -2.986 1.00 0.00 O ATOM 189 CB ARG A 14 17.643 4.571 -1.964 1.00 0.00 C ATOM 190 CG ARG A 14 17.801 5.357 -3.256 1.00 0.00 C ATOM 191 CD ARG A 14 18.025 4.434 -4.444 1.00 0.00 C ATOM 192 NE ARG A 14 18.872 5.049 -5.463 1.00 0.00 N ATOM 193 CZ ARG A 14 19.185 4.461 -6.612 1.00 0.00 C ATOM 194 NH1 ARG A 14 18.722 3.249 -6.888 1.00 0.00 N ATOM 195 NH2 ARG A 14 19.961 5.086 -7.488 1.00 0.00 N ATOM 0 H ARG A 14 16.787 3.475 0.283 1.00 0.00 H new ATOM 0 HA ARG A 14 16.047 5.853 -1.312 1.00 0.00 H new ATOM 0 HB2 ARG A 14 18.443 4.850 -1.279 1.00 0.00 H new ATOM 0 HB3 ARG A 14 17.762 3.509 -2.178 1.00 0.00 H new ATOM 0 HG2 ARG A 14 16.911 5.962 -3.427 1.00 0.00 H new ATOM 0 HG3 ARG A 14 18.641 6.045 -3.164 1.00 0.00 H new ATOM 0 HD2 ARG A 14 18.485 3.507 -4.101 1.00 0.00 H new ATOM 0 HD3 ARG A 14 17.063 4.169 -4.884 1.00 0.00 H new ATOM 0 HE ARG A 14 19.244 5.982 -5.282 1.00 0.00 H new ATOM 0 HH11 ARG A 14 18.124 2.766 -6.217 1.00 0.00 H new ATOM 0 HH12 ARG A 14 18.964 2.800 -7.771 1.00 0.00 H new ATOM 0 HH21 ARG A 14 20.318 6.019 -7.279 1.00 0.00 H new ATOM 0 HH22 ARG A 14 20.201 4.634 -8.370 1.00 0.00 H new ATOM 209 N LEU A 15 13.976 4.126 -1.507 1.00 0.00 N ATOM 210 CA LEU A 15 12.843 3.432 -2.110 1.00 0.00 C ATOM 211 C LEU A 15 11.957 4.404 -2.882 1.00 0.00 C ATOM 212 O LEU A 15 11.206 4.003 -3.771 1.00 0.00 O ATOM 213 CB LEU A 15 12.022 2.724 -1.030 1.00 0.00 C ATOM 214 CG LEU A 15 11.967 1.198 -1.123 1.00 0.00 C ATOM 215 CD1 LEU A 15 11.605 0.595 0.224 1.00 0.00 C ATOM 216 CD2 LEU A 15 10.970 0.765 -2.189 1.00 0.00 C ATOM 0 H LEU A 15 13.739 4.691 -0.691 1.00 0.00 H new ATOM 0 HA LEU A 15 13.232 2.691 -2.808 1.00 0.00 H new ATOM 0 HB2 LEU A 15 12.430 2.995 -0.056 1.00 0.00 H new ATOM 0 HB3 LEU A 15 11.002 3.108 -1.067 1.00 0.00 H new ATOM 0 HG LEU A 15 12.954 0.834 -1.408 1.00 0.00 H new ATOM 0 HD11 LEU A 15 11.570 -0.491 0.139 1.00 0.00 H new ATOM 0 HD12 LEU A 15 12.355 0.877 0.963 1.00 0.00 H new ATOM 0 HD13 LEU A 15 10.629 0.966 0.538 1.00 0.00 H new ATOM 0 HD21 LEU A 15 10.944 -0.323 -2.242 1.00 0.00 H new ATOM 0 HD22 LEU A 15 9.979 1.140 -1.934 1.00 0.00 H new ATOM 0 HD23 LEU A 15 11.273 1.168 -3.155 1.00 0.00 H new ATOM 228 N SER A 16 12.052 5.685 -2.539 1.00 0.00 N ATOM 229 CA SER A 16 11.258 6.715 -3.200 1.00 0.00 C ATOM 230 C SER A 16 9.856 6.785 -2.603 1.00 0.00 C ATOM 231 O SER A 16 8.891 6.257 -3.154 1.00 0.00 O ATOM 232 CB SER A 16 11.172 6.437 -4.701 1.00 0.00 C ATOM 233 OG SER A 16 10.984 7.636 -5.432 1.00 0.00 O ATOM 0 H SER A 16 12.671 6.034 -1.807 1.00 0.00 H new ATOM 0 HA SER A 16 11.750 7.675 -3.043 1.00 0.00 H new ATOM 0 HB2 SER A 16 12.084 5.943 -5.035 1.00 0.00 H new ATOM 0 HB3 SER A 16 10.347 5.753 -4.901 1.00 0.00 H new ATOM 0 HG SER A 16 10.934 7.431 -6.389 1.00 0.00 H new ATOM 239 N PRO A 17 9.739 7.455 -1.446 1.00 0.00 N ATOM 240 CA PRO A 17 8.460 7.612 -0.748 1.00 0.00 C ATOM 241 C PRO A 17 7.503 8.537 -1.493 1.00 0.00 C ATOM 242 O PRO A 17 6.358 8.724 -1.081 1.00 0.00 O ATOM 243 CB PRO A 17 8.862 8.228 0.595 1.00 0.00 C ATOM 244 CG PRO A 17 10.149 8.926 0.321 1.00 0.00 C ATOM 245 CD PRO A 17 10.847 8.111 -0.731 1.00 0.00 C ATOM 0 HA PRO A 17 7.927 6.666 -0.656 1.00 0.00 H new ATOM 0 HB2 PRO A 17 8.103 8.923 0.955 1.00 0.00 H new ATOM 0 HB3 PRO A 17 8.982 7.463 1.362 1.00 0.00 H new ATOM 0 HG2 PRO A 17 9.974 9.944 -0.027 1.00 0.00 H new ATOM 0 HG3 PRO A 17 10.754 8.997 1.225 1.00 0.00 H new ATOM 0 HD2 PRO A 17 11.440 8.738 -1.397 1.00 0.00 H new ATOM 0 HD3 PRO A 17 11.527 7.383 -0.289 1.00 0.00 H new ATOM 253 N LYS A 18 7.978 9.112 -2.592 1.00 0.00 N ATOM 254 CA LYS A 18 7.166 10.016 -3.396 1.00 0.00 C ATOM 255 C LYS A 18 6.087 9.248 -4.155 1.00 0.00 C ATOM 256 O LYS A 18 5.006 9.775 -4.422 1.00 0.00 O ATOM 257 CB LYS A 18 8.046 10.788 -4.381 1.00 0.00 C ATOM 258 CG LYS A 18 7.770 12.280 -4.405 1.00 0.00 C ATOM 259 CD LYS A 18 6.277 12.571 -4.376 1.00 0.00 C ATOM 260 CE LYS A 18 5.970 13.959 -4.918 1.00 0.00 C ATOM 261 NZ LYS A 18 5.366 14.839 -3.879 1.00 0.00 N ATOM 0 H LYS A 18 8.923 8.967 -2.947 1.00 0.00 H new ATOM 0 HA LYS A 18 6.680 10.723 -2.723 1.00 0.00 H new ATOM 0 HB2 LYS A 18 9.093 10.625 -4.124 1.00 0.00 H new ATOM 0 HB3 LYS A 18 7.897 10.384 -5.382 1.00 0.00 H new ATOM 0 HG2 LYS A 18 8.251 12.754 -3.549 1.00 0.00 H new ATOM 0 HG3 LYS A 18 8.210 12.718 -5.301 1.00 0.00 H new ATOM 0 HD2 LYS A 18 5.748 11.823 -4.967 1.00 0.00 H new ATOM 0 HD3 LYS A 18 5.909 12.489 -3.353 1.00 0.00 H new ATOM 0 HE2 LYS A 18 6.887 14.414 -5.291 1.00 0.00 H new ATOM 0 HE3 LYS A 18 5.288 13.876 -5.764 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 5.172 15.775 -4.287 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 4.477 14.417 -3.541 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 6.027 14.939 -3.082 1.00 0.00 H new ATOM 275 N THR A 19 6.388 7.999 -4.499 1.00 0.00 N ATOM 276 CA THR A 19 5.445 7.160 -5.227 1.00 0.00 C ATOM 277 C THR A 19 5.175 5.860 -4.478 1.00 0.00 C ATOM 278 O THR A 19 4.514 4.961 -4.995 1.00 0.00 O ATOM 279 CB THR A 19 5.963 6.828 -6.639 1.00 0.00 C ATOM 280 OG1 THR A 19 6.666 5.580 -6.623 1.00 0.00 O ATOM 281 CG2 THR A 19 6.881 7.926 -7.152 1.00 0.00 C ATOM 0 H THR A 19 7.277 7.547 -4.285 1.00 0.00 H new ATOM 0 HA THR A 19 4.518 7.726 -5.312 1.00 0.00 H new ATOM 0 HB THR A 19 5.105 6.753 -7.307 1.00 0.00 H new ATOM 0 HG1 THR A 19 6.990 5.376 -7.525 1.00 0.00 H new ATOM 0 HG21 THR A 19 7.234 7.668 -8.151 1.00 0.00 H new ATOM 0 HG22 THR A 19 6.334 8.868 -7.192 1.00 0.00 H new ATOM 0 HG23 THR A 19 7.734 8.030 -6.482 1.00 0.00 H new ATOM 289 N ASN A 20 5.692 5.768 -3.256 1.00 0.00 N ATOM 290 CA ASN A 20 5.506 4.577 -2.436 1.00 0.00 C ATOM 291 C ASN A 20 4.541 4.853 -1.287 1.00 0.00 C ATOM 292 O ASN A 20 4.649 4.258 -0.213 1.00 0.00 O ATOM 293 CB ASN A 20 6.850 4.097 -1.885 1.00 0.00 C ATOM 294 CG ASN A 20 7.624 3.266 -2.890 1.00 0.00 C ATOM 295 OD1 ASN A 20 7.042 2.494 -3.652 1.00 0.00 O ATOM 296 ND2 ASN A 20 8.943 3.421 -2.894 1.00 0.00 N ATOM 0 H ASN A 20 6.242 6.504 -2.813 1.00 0.00 H new ATOM 0 HA ASN A 20 5.079 3.796 -3.065 1.00 0.00 H new ATOM 0 HB2 ASN A 20 7.449 4.960 -1.593 1.00 0.00 H new ATOM 0 HB3 ASN A 20 6.680 3.507 -0.984 1.00 0.00 H new ATOM 0 HD21 ASN A 20 9.517 2.888 -3.547 1.00 0.00 H new ATOM 0 HD22 ASN A 20 9.382 4.073 -2.244 1.00 0.00 H new ATOM 303 N THR A 21 3.596 5.759 -1.519 1.00 0.00 N ATOM 304 CA THR A 21 2.613 6.115 -0.504 1.00 0.00 C ATOM 305 C THR A 21 1.230 5.587 -0.869 1.00 0.00 C ATOM 306 O THR A 21 0.509 6.197 -1.659 1.00 0.00 O ATOM 307 CB THR A 21 2.533 7.642 -0.311 1.00 0.00 C ATOM 308 OG1 THR A 21 3.847 8.185 -0.147 1.00 0.00 O ATOM 309 CG2 THR A 21 1.681 7.989 0.901 1.00 0.00 C ATOM 0 H THR A 21 3.491 6.260 -2.402 1.00 0.00 H new ATOM 0 HA THR A 21 2.940 5.655 0.428 1.00 0.00 H new ATOM 0 HB THR A 21 2.070 8.075 -1.198 1.00 0.00 H new ATOM 0 HG1 THR A 21 4.332 8.129 -0.997 1.00 0.00 H new ATOM 0 HG21 THR A 21 1.639 9.072 1.018 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.673 7.599 0.761 1.00 0.00 H new ATOM 0 HG23 THR A 21 2.121 7.545 1.794 1.00 0.00 H new ATOM 317 N CYS A 22 0.865 4.449 -0.288 1.00 0.00 N ATOM 318 CA CYS A 22 -0.432 3.838 -0.552 1.00 0.00 C ATOM 319 C CYS A 22 -1.510 4.904 -0.730 1.00 0.00 C ATOM 320 O CYS A 22 -1.695 5.764 0.130 1.00 0.00 O ATOM 321 CB CYS A 22 -0.817 2.895 0.590 1.00 0.00 C ATOM 322 SG CYS A 22 -2.323 1.920 0.274 1.00 0.00 S ATOM 0 H CYS A 22 1.449 3.931 0.369 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.354 3.266 -1.477 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.012 2.213 0.778 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.960 3.481 1.498 1.00 0.00 H new ATOM 0 HG CYS A 22 -2.970 1.747 1.388 1.00 0.00 H new ATOM 327 N ARG A 23 -2.218 4.840 -1.853 1.00 0.00 N ATOM 328 CA ARG A 23 -3.275 5.798 -2.146 1.00 0.00 C ATOM 329 C ARG A 23 -4.543 5.466 -1.362 1.00 0.00 C ATOM 330 O ARG A 23 -5.533 6.192 -1.427 1.00 0.00 O ATOM 331 CB ARG A 23 -3.580 5.814 -3.645 1.00 0.00 C ATOM 332 CG ARG A 23 -2.487 5.186 -4.495 1.00 0.00 C ATOM 333 CD ARG A 23 -2.367 5.874 -5.845 1.00 0.00 C ATOM 334 NE ARG A 23 -1.004 6.325 -6.111 1.00 0.00 N ATOM 335 CZ ARG A 23 -0.571 6.690 -7.314 1.00 0.00 C ATOM 336 NH1 ARG A 23 -1.392 6.657 -8.354 1.00 0.00 N ATOM 337 NH2 ARG A 23 0.683 7.088 -7.476 1.00 0.00 N ATOM 0 H ARG A 23 -2.078 4.133 -2.575 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.928 6.786 -1.843 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.516 5.285 -3.823 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.731 6.845 -3.966 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -1.535 5.247 -3.968 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -2.702 4.128 -4.643 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -2.681 5.187 -6.631 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -3.044 6.728 -5.878 1.00 0.00 H new ATOM 0 HE ARG A 23 -0.348 6.362 -5.331 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -2.357 6.351 -8.232 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -1.058 6.937 -9.276 1.00 0.00 H new ATOM 0 HH21 ARG A 23 1.317 7.114 -6.677 1.00 0.00 H new ATOM 0 HH22 ARG A 23 1.014 7.368 -8.399 1.00 0.00 H new ATOM 351 N GLY A 24 -4.502 4.363 -0.622 1.00 0.00 N ATOM 352 CA GLY A 24 -5.652 3.953 0.163 1.00 0.00 C ATOM 353 C GLY A 24 -5.429 4.126 1.652 1.00 0.00 C ATOM 354 O GLY A 24 -6.368 4.030 2.443 1.00 0.00 O ATOM 0 H GLY A 24 -3.693 3.746 -0.552 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -6.522 4.535 -0.141 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -5.878 2.908 -0.048 1.00 0.00 H new ATOM 358 N CYS A 25 -4.184 4.381 2.036 1.00 0.00 N ATOM 359 CA CYS A 25 -3.839 4.566 3.441 1.00 0.00 C ATOM 360 C CYS A 25 -3.087 5.877 3.649 1.00 0.00 C ATOM 361 O CYS A 25 -3.216 6.521 4.689 1.00 0.00 O ATOM 362 CB CYS A 25 -2.990 3.394 3.938 1.00 0.00 C ATOM 363 SG CYS A 25 -3.868 1.797 3.961 1.00 0.00 S ATOM 0 H CYS A 25 -3.396 4.465 1.394 1.00 0.00 H new ATOM 0 HA CYS A 25 -4.765 4.604 4.014 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.109 3.303 3.303 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -2.636 3.617 4.945 1.00 0.00 H new ATOM 0 HG CYS A 25 -4.371 1.561 2.786 1.00 0.00 H new ATOM 368 N ASN A 26 -2.298 6.265 2.650 1.00 0.00 N ATOM 369 CA ASN A 26 -1.525 7.499 2.724 1.00 0.00 C ATOM 370 C ASN A 26 -0.244 7.291 3.526 1.00 0.00 C ATOM 371 O ASN A 26 0.330 8.242 4.056 1.00 0.00 O ATOM 372 CB ASN A 26 -2.361 8.614 3.356 1.00 0.00 C ATOM 373 CG ASN A 26 -2.271 9.914 2.581 1.00 0.00 C ATOM 374 OD1 ASN A 26 -1.497 10.805 2.930 1.00 0.00 O ATOM 375 ND2 ASN A 26 -3.067 10.028 1.524 1.00 0.00 N ATOM 0 H ASN A 26 -2.178 5.743 1.782 1.00 0.00 H new ATOM 0 HA ASN A 26 -1.254 7.789 1.709 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -3.403 8.298 3.410 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -2.025 8.780 4.380 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -3.052 10.881 0.964 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -3.693 9.263 1.272 1.00 0.00 H new ATOM 382 N HIS A 27 0.200 6.040 3.609 1.00 0.00 N ATOM 383 CA HIS A 27 1.414 5.707 4.344 1.00 0.00 C ATOM 384 C HIS A 27 2.451 5.075 3.423 1.00 0.00 C ATOM 385 O HIS A 27 2.131 4.641 2.316 1.00 0.00 O ATOM 386 CB HIS A 27 1.091 4.756 5.498 1.00 0.00 C ATOM 387 CG HIS A 27 0.065 5.293 6.447 1.00 0.00 C ATOM 388 ND1 HIS A 27 0.153 6.543 7.024 1.00 0.00 N ATOM 389 CD2 HIS A 27 -1.079 4.743 6.919 1.00 0.00 C ATOM 390 CE1 HIS A 27 -0.891 6.736 7.811 1.00 0.00 C ATOM 391 NE2 HIS A 27 -1.654 5.660 7.764 1.00 0.00 N ATOM 0 H HIS A 27 -0.263 5.241 3.176 1.00 0.00 H new ATOM 0 HA HIS A 27 1.829 6.630 4.749 1.00 0.00 H new ATOM 0 HB2 HIS A 27 0.736 3.810 5.090 1.00 0.00 H new ATOM 0 HB3 HIS A 27 2.007 4.542 6.049 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -1.467 3.765 6.676 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -1.087 7.624 8.394 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -2.529 5.531 8.273 1.00 0.00 H new ATOM 399 N LEU A 28 3.695 5.024 3.887 1.00 0.00 N ATOM 400 CA LEU A 28 4.781 4.445 3.104 1.00 0.00 C ATOM 401 C LEU A 28 4.696 2.921 3.099 1.00 0.00 C ATOM 402 O LEU A 28 4.318 2.307 4.097 1.00 0.00 O ATOM 403 CB LEU A 28 6.133 4.889 3.662 1.00 0.00 C ATOM 404 CG LEU A 28 6.469 6.373 3.505 1.00 0.00 C ATOM 405 CD1 LEU A 28 7.948 6.617 3.767 1.00 0.00 C ATOM 406 CD2 LEU A 28 6.084 6.863 2.117 1.00 0.00 C ATOM 0 H LEU A 28 3.977 5.377 4.802 1.00 0.00 H new ATOM 0 HA LEU A 28 4.685 4.800 2.078 1.00 0.00 H new ATOM 0 HB2 LEU A 28 6.165 4.640 4.723 1.00 0.00 H new ATOM 0 HB3 LEU A 28 6.914 4.306 3.174 1.00 0.00 H new ATOM 0 HG LEU A 28 5.893 6.935 4.240 1.00 0.00 H new ATOM 0 HD11 LEU A 28 8.168 7.678 3.651 1.00 0.00 H new ATOM 0 HD12 LEU A 28 8.194 6.305 4.782 1.00 0.00 H new ATOM 0 HD13 LEU A 28 8.543 6.043 3.056 1.00 0.00 H new ATOM 0 HD21 LEU A 28 6.330 7.921 2.023 1.00 0.00 H new ATOM 0 HD22 LEU A 28 6.632 6.295 1.366 1.00 0.00 H new ATOM 0 HD23 LEU A 28 5.013 6.725 1.966 1.00 0.00 H new ATOM 418 N VAL A 29 5.053 2.317 1.971 1.00 0.00 N ATOM 419 CA VAL A 29 5.021 0.866 1.837 1.00 0.00 C ATOM 420 C VAL A 29 6.109 0.376 0.888 1.00 0.00 C ATOM 421 O VAL A 29 6.084 0.671 -0.308 1.00 0.00 O ATOM 422 CB VAL A 29 3.653 0.380 1.325 1.00 0.00 C ATOM 423 CG1 VAL A 29 3.102 -0.714 2.229 1.00 0.00 C ATOM 424 CG2 VAL A 29 2.676 1.542 1.227 1.00 0.00 C ATOM 0 H VAL A 29 5.368 2.810 1.136 1.00 0.00 H new ATOM 0 HA VAL A 29 5.197 0.453 2.830 1.00 0.00 H new ATOM 0 HB VAL A 29 3.787 -0.038 0.327 1.00 0.00 H new ATOM 0 HG11 VAL A 29 2.135 -1.045 1.851 1.00 0.00 H new ATOM 0 HG12 VAL A 29 3.793 -1.556 2.244 1.00 0.00 H new ATOM 0 HG13 VAL A 29 2.983 -0.325 3.240 1.00 0.00 H new ATOM 0 HG21 VAL A 29 1.715 1.179 0.863 1.00 0.00 H new ATOM 0 HG22 VAL A 29 2.546 1.992 2.211 1.00 0.00 H new ATOM 0 HG23 VAL A 29 3.067 2.289 0.536 1.00 0.00 H new ATOM 434 N CYS A 30 7.064 -0.373 1.428 1.00 0.00 N ATOM 435 CA CYS A 30 8.163 -0.904 0.630 1.00 0.00 C ATOM 436 C CYS A 30 7.643 -1.537 -0.658 1.00 0.00 C ATOM 437 O CYS A 30 6.435 -1.659 -0.859 1.00 0.00 O ATOM 438 CB CYS A 30 8.953 -1.937 1.436 1.00 0.00 C ATOM 439 SG CYS A 30 7.994 -3.416 1.893 1.00 0.00 S ATOM 0 H CYS A 30 7.099 -0.626 2.415 1.00 0.00 H new ATOM 0 HA CYS A 30 8.822 -0.076 0.367 1.00 0.00 H new ATOM 0 HB2 CYS A 30 9.823 -2.246 0.856 1.00 0.00 H new ATOM 0 HB3 CYS A 30 9.327 -1.465 2.344 1.00 0.00 H new ATOM 0 HG CYS A 30 8.748 -4.230 2.570 1.00 0.00 H new ATOM 444 N ARG A 31 8.565 -1.940 -1.527 1.00 0.00 N ATOM 445 CA ARG A 31 8.201 -2.559 -2.795 1.00 0.00 C ATOM 446 C ARG A 31 7.839 -4.028 -2.598 1.00 0.00 C ATOM 447 O ARG A 31 7.626 -4.760 -3.565 1.00 0.00 O ATOM 448 CB ARG A 31 9.351 -2.436 -3.796 1.00 0.00 C ATOM 449 CG ARG A 31 10.510 -3.377 -3.511 1.00 0.00 C ATOM 450 CD ARG A 31 11.380 -3.580 -4.742 1.00 0.00 C ATOM 451 NE ARG A 31 12.595 -4.330 -4.437 1.00 0.00 N ATOM 452 CZ ARG A 31 12.647 -5.657 -4.390 1.00 0.00 C ATOM 453 NH1 ARG A 31 11.559 -6.375 -4.628 1.00 0.00 N ATOM 454 NH2 ARG A 31 13.791 -6.267 -4.106 1.00 0.00 N ATOM 0 H ARG A 31 9.570 -1.849 -1.375 1.00 0.00 H new ATOM 0 HA ARG A 31 7.329 -2.037 -3.188 1.00 0.00 H new ATOM 0 HB2 ARG A 31 8.972 -2.634 -4.798 1.00 0.00 H new ATOM 0 HB3 ARG A 31 9.718 -1.410 -3.791 1.00 0.00 H new ATOM 0 HG2 ARG A 31 11.115 -2.974 -2.699 1.00 0.00 H new ATOM 0 HG3 ARG A 31 10.124 -4.339 -3.174 1.00 0.00 H new ATOM 0 HD2 ARG A 31 10.810 -4.109 -5.505 1.00 0.00 H new ATOM 0 HD3 ARG A 31 11.648 -2.610 -5.160 1.00 0.00 H new ATOM 0 HE ARG A 31 13.450 -3.807 -4.250 1.00 0.00 H new ATOM 0 HH11 ARG A 31 10.679 -5.909 -4.848 1.00 0.00 H new ATOM 0 HH12 ARG A 31 11.602 -7.393 -4.591 1.00 0.00 H new ATOM 0 HH21 ARG A 31 14.631 -5.717 -3.924 1.00 0.00 H new ATOM 0 HH22 ARG A 31 13.831 -7.286 -4.070 1.00 0.00 H new ATOM 468 N ASP A 32 7.771 -4.452 -1.341 1.00 0.00 N ATOM 469 CA ASP A 32 7.434 -5.833 -1.017 1.00 0.00 C ATOM 470 C ASP A 32 6.058 -5.917 -0.364 1.00 0.00 C ATOM 471 O ASP A 32 5.499 -7.004 -0.207 1.00 0.00 O ATOM 472 CB ASP A 32 8.490 -6.433 -0.089 1.00 0.00 C ATOM 473 CG ASP A 32 8.640 -7.931 -0.275 1.00 0.00 C ATOM 474 OD1 ASP A 32 8.631 -8.389 -1.437 1.00 0.00 O ATOM 475 OD2 ASP A 32 8.768 -8.645 0.742 1.00 0.00 O ATOM 0 H ASP A 32 7.945 -3.859 -0.530 1.00 0.00 H new ATOM 0 HA ASP A 32 7.411 -6.404 -1.945 1.00 0.00 H new ATOM 0 HB2 ASP A 32 9.449 -5.949 -0.274 1.00 0.00 H new ATOM 0 HB3 ASP A 32 8.221 -6.223 0.946 1.00 0.00 H new ATOM 480 N CYS A 33 5.516 -4.765 0.016 1.00 0.00 N ATOM 481 CA CYS A 33 4.206 -4.707 0.654 1.00 0.00 C ATOM 482 C CYS A 33 3.155 -4.166 -0.311 1.00 0.00 C ATOM 483 O CYS A 33 2.010 -3.931 0.072 1.00 0.00 O ATOM 484 CB CYS A 33 4.264 -3.832 1.906 1.00 0.00 C ATOM 485 SG CYS A 33 5.086 -4.621 3.328 1.00 0.00 S ATOM 0 H CYS A 33 5.965 -3.857 -0.107 1.00 0.00 H new ATOM 0 HA CYS A 33 3.923 -5.720 0.940 1.00 0.00 H new ATOM 0 HB2 CYS A 33 4.787 -2.906 1.665 1.00 0.00 H new ATOM 0 HB3 CYS A 33 3.248 -3.559 2.193 1.00 0.00 H new ATOM 0 HG CYS A 33 6.356 -4.344 3.304 1.00 0.00 H new ATOM 490 N ARG A 34 3.554 -3.972 -1.564 1.00 0.00 N ATOM 491 CA ARG A 34 2.647 -3.458 -2.583 1.00 0.00 C ATOM 492 C ARG A 34 2.096 -4.592 -3.443 1.00 0.00 C ATOM 493 O ARG A 34 2.804 -5.553 -3.748 1.00 0.00 O ATOM 494 CB ARG A 34 3.365 -2.437 -3.468 1.00 0.00 C ATOM 495 CG ARG A 34 4.655 -1.908 -2.863 1.00 0.00 C ATOM 496 CD ARG A 34 5.318 -0.884 -3.770 1.00 0.00 C ATOM 497 NE ARG A 34 5.822 -1.489 -5.001 1.00 0.00 N ATOM 498 CZ ARG A 34 5.076 -1.688 -6.081 1.00 0.00 C ATOM 499 NH1 ARG A 34 3.799 -1.332 -6.083 1.00 0.00 N ATOM 500 NH2 ARG A 34 5.606 -2.245 -7.163 1.00 0.00 N ATOM 0 H ARG A 34 4.499 -4.163 -1.898 1.00 0.00 H new ATOM 0 HA ARG A 34 1.814 -2.969 -2.078 1.00 0.00 H new ATOM 0 HB2 ARG A 34 3.587 -2.896 -4.431 1.00 0.00 H new ATOM 0 HB3 ARG A 34 2.694 -1.600 -3.661 1.00 0.00 H new ATOM 0 HG2 ARG A 34 4.445 -1.455 -1.894 1.00 0.00 H new ATOM 0 HG3 ARG A 34 5.341 -2.736 -2.685 1.00 0.00 H new ATOM 0 HD2 ARG A 34 4.601 -0.101 -4.018 1.00 0.00 H new ATOM 0 HD3 ARG A 34 6.140 -0.406 -3.237 1.00 0.00 H new ATOM 0 HE ARG A 34 6.801 -1.774 -5.032 1.00 0.00 H new ATOM 0 HH11 ARG A 34 3.388 -0.904 -5.254 1.00 0.00 H new ATOM 0 HH12 ARG A 34 3.228 -1.486 -6.914 1.00 0.00 H new ATOM 0 HH21 ARG A 34 6.588 -2.521 -7.166 1.00 0.00 H new ATOM 0 HH22 ARG A 34 5.031 -2.397 -7.992 1.00 0.00 H new ATOM 514 N ILE A 35 0.830 -4.474 -3.829 1.00 0.00 N ATOM 515 CA ILE A 35 0.185 -5.488 -4.652 1.00 0.00 C ATOM 516 C ILE A 35 -0.319 -4.893 -5.962 1.00 0.00 C ATOM 517 O ILE A 35 -1.340 -4.205 -5.989 1.00 0.00 O ATOM 518 CB ILE A 35 -0.994 -6.149 -3.913 1.00 0.00 C ATOM 519 CG1 ILE A 35 -0.482 -7.193 -2.920 1.00 0.00 C ATOM 520 CG2 ILE A 35 -1.956 -6.781 -4.908 1.00 0.00 C ATOM 521 CD1 ILE A 35 0.162 -6.593 -1.690 1.00 0.00 C ATOM 0 H ILE A 35 0.231 -3.686 -3.584 1.00 0.00 H new ATOM 0 HA ILE A 35 0.938 -6.246 -4.866 1.00 0.00 H new ATOM 0 HB ILE A 35 -1.531 -5.381 -3.357 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -1.313 -7.828 -2.612 1.00 0.00 H new ATOM 0 HG13 ILE A 35 0.241 -7.836 -3.422 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -2.783 -7.244 -4.370 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -2.343 -6.013 -5.578 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -1.432 -7.539 -5.490 1.00 0.00 H new ATOM 0 HD11 ILE A 35 0.501 -7.392 -1.031 1.00 0.00 H new ATOM 0 HD12 ILE A 35 1.014 -5.981 -1.987 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -0.564 -5.973 -1.165 1.00 0.00 H new ATOM 533 N GLN A 36 0.400 -5.165 -7.046 1.00 0.00 N ATOM 534 CA GLN A 36 0.024 -4.657 -8.360 1.00 0.00 C ATOM 535 C GLN A 36 -1.481 -4.773 -8.578 1.00 0.00 C ATOM 536 O GLN A 36 -2.028 -5.874 -8.629 1.00 0.00 O ATOM 537 CB GLN A 36 0.770 -5.418 -9.457 1.00 0.00 C ATOM 538 CG GLN A 36 2.128 -4.826 -9.794 1.00 0.00 C ATOM 539 CD GLN A 36 2.067 -3.845 -10.948 1.00 0.00 C ATOM 540 OE1 GLN A 36 2.980 -3.780 -11.771 1.00 0.00 O ATOM 541 NE2 GLN A 36 0.986 -3.076 -11.015 1.00 0.00 N ATOM 0 H GLN A 36 1.246 -5.734 -7.040 1.00 0.00 H new ATOM 0 HA GLN A 36 0.300 -3.603 -8.407 1.00 0.00 H new ATOM 0 HB2 GLN A 36 0.902 -6.453 -9.143 1.00 0.00 H new ATOM 0 HB3 GLN A 36 0.156 -5.434 -10.358 1.00 0.00 H new ATOM 0 HG2 GLN A 36 2.529 -4.322 -8.915 1.00 0.00 H new ATOM 0 HG3 GLN A 36 2.819 -5.631 -10.043 1.00 0.00 H new ATOM 0 HE21 GLN A 36 0.253 -3.164 -10.311 1.00 0.00 H new ATOM 0 HE22 GLN A 36 0.889 -2.398 -11.771 1.00 0.00 H new ATOM 550 N GLU A 37 -2.145 -3.628 -8.703 1.00 0.00 N ATOM 551 CA GLU A 37 -3.588 -3.601 -8.914 1.00 0.00 C ATOM 552 C GLU A 37 -3.919 -3.499 -10.400 1.00 0.00 C ATOM 553 O GLU A 37 -3.197 -2.860 -11.165 1.00 0.00 O ATOM 554 CB GLU A 37 -4.215 -2.428 -8.158 1.00 0.00 C ATOM 555 CG GLU A 37 -4.217 -2.608 -6.649 1.00 0.00 C ATOM 556 CD GLU A 37 -5.587 -2.967 -6.106 1.00 0.00 C ATOM 557 OE1 GLU A 37 -6.557 -2.246 -6.421 1.00 0.00 O ATOM 558 OE2 GLU A 37 -5.688 -3.970 -5.369 1.00 0.00 O ATOM 0 H GLU A 37 -1.707 -2.708 -8.662 1.00 0.00 H new ATOM 0 HA GLU A 37 -4.003 -4.533 -8.531 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -3.673 -1.515 -8.406 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -5.241 -2.292 -8.501 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -3.507 -3.390 -6.379 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -3.873 -1.688 -6.177 1.00 0.00 H new ATOM 565 N SER A 38 -5.017 -4.133 -10.801 1.00 0.00 N ATOM 566 CA SER A 38 -5.441 -4.117 -12.196 1.00 0.00 C ATOM 567 C SER A 38 -6.114 -2.792 -12.544 1.00 0.00 C ATOM 568 O SER A 38 -7.338 -2.676 -12.501 1.00 0.00 O ATOM 569 CB SER A 38 -6.400 -5.277 -12.472 1.00 0.00 C ATOM 570 OG SER A 38 -6.477 -5.556 -13.859 1.00 0.00 O ATOM 0 H SER A 38 -5.628 -4.663 -10.180 1.00 0.00 H new ATOM 0 HA SER A 38 -4.555 -4.230 -12.821 1.00 0.00 H new ATOM 0 HB2 SER A 38 -6.064 -6.166 -11.937 1.00 0.00 H new ATOM 0 HB3 SER A 38 -7.392 -5.032 -12.092 1.00 0.00 H new ATOM 0 HG SER A 38 -7.095 -6.302 -14.009 1.00 0.00 H new ATOM 576 N ASN A 39 -5.304 -1.797 -12.888 1.00 0.00 N ATOM 577 CA ASN A 39 -5.818 -0.480 -13.243 1.00 0.00 C ATOM 578 C ASN A 39 -4.683 0.462 -13.630 1.00 0.00 C ATOM 579 O ASN A 39 -4.850 1.337 -14.479 1.00 0.00 O ATOM 580 CB ASN A 39 -6.612 0.112 -12.076 1.00 0.00 C ATOM 581 CG ASN A 39 -5.730 0.452 -10.890 1.00 0.00 C ATOM 582 OD1 ASN A 39 -4.881 1.341 -10.968 1.00 0.00 O ATOM 583 ND2 ASN A 39 -5.925 -0.256 -9.785 1.00 0.00 N ATOM 0 H ASN A 39 -4.288 -1.878 -12.928 1.00 0.00 H new ATOM 0 HA ASN A 39 -6.479 -0.595 -14.102 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -7.129 1.012 -12.411 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -7.378 -0.598 -11.764 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -5.360 -0.073 -8.956 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -6.640 -0.983 -9.765 1.00 0.00 H new ATOM 590 N GLY A 40 -3.527 0.277 -13.001 1.00 0.00 N ATOM 591 CA GLY A 40 -2.380 1.117 -13.293 1.00 0.00 C ATOM 592 C GLY A 40 -1.713 1.644 -12.039 1.00 0.00 C ATOM 593 O GLY A 40 -0.692 2.332 -12.109 1.00 0.00 O ATOM 0 H GLY A 40 -3.364 -0.440 -12.294 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -1.655 0.547 -13.874 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -2.696 1.956 -13.912 1.00 0.00 H new ATOM 597 N THR A 41 -2.290 1.326 -10.885 1.00 0.00 N ATOM 598 CA THR A 41 -1.747 1.774 -9.608 1.00 0.00 C ATOM 599 C THR A 41 -1.337 0.591 -8.739 1.00 0.00 C ATOM 600 O THR A 41 -1.055 -0.495 -9.245 1.00 0.00 O ATOM 601 CB THR A 41 -2.764 2.637 -8.836 1.00 0.00 C ATOM 602 OG1 THR A 41 -2.118 3.288 -7.737 1.00 0.00 O ATOM 603 CG2 THR A 41 -3.915 1.785 -8.323 1.00 0.00 C ATOM 0 H THR A 41 -3.134 0.759 -10.808 1.00 0.00 H new ATOM 0 HA THR A 41 -0.867 2.377 -9.833 1.00 0.00 H new ATOM 0 HB THR A 41 -3.164 3.388 -9.518 1.00 0.00 H new ATOM 0 HG1 THR A 41 -1.648 4.085 -8.060 1.00 0.00 H new ATOM 0 HG21 THR A 41 -4.621 2.415 -7.781 1.00 0.00 H new ATOM 0 HG22 THR A 41 -4.422 1.313 -9.165 1.00 0.00 H new ATOM 0 HG23 THR A 41 -3.528 1.015 -7.655 1.00 0.00 H new ATOM 611 N TRP A 42 -1.309 0.808 -7.428 1.00 0.00 N ATOM 612 CA TRP A 42 -0.934 -0.243 -6.488 1.00 0.00 C ATOM 613 C TRP A 42 -1.473 0.058 -5.094 1.00 0.00 C ATOM 614 O TRP A 42 -1.712 1.214 -4.746 1.00 0.00 O ATOM 615 CB TRP A 42 0.587 -0.391 -6.439 1.00 0.00 C ATOM 616 CG TRP A 42 1.291 0.849 -5.980 1.00 0.00 C ATOM 617 CD1 TRP A 42 1.899 1.785 -6.766 1.00 0.00 C ATOM 618 CD2 TRP A 42 1.463 1.286 -4.627 1.00 0.00 C ATOM 619 NE1 TRP A 42 2.436 2.779 -5.985 1.00 0.00 N ATOM 620 CE2 TRP A 42 2.183 2.497 -4.669 1.00 0.00 C ATOM 621 CE3 TRP A 42 1.076 0.776 -3.386 1.00 0.00 C ATOM 622 CZ2 TRP A 42 2.523 3.200 -3.516 1.00 0.00 C ATOM 623 CZ3 TRP A 42 1.415 1.474 -2.243 1.00 0.00 C ATOM 624 CH2 TRP A 42 2.132 2.677 -2.314 1.00 0.00 C ATOM 0 H TRP A 42 -1.541 1.701 -6.993 1.00 0.00 H new ATOM 0 HA TRP A 42 -1.372 -1.180 -6.833 1.00 0.00 H new ATOM 0 HB2 TRP A 42 0.843 -1.214 -5.771 1.00 0.00 H new ATOM 0 HB3 TRP A 42 0.951 -0.660 -7.431 1.00 0.00 H new ATOM 0 HD1 TRP A 42 1.950 1.749 -7.844 1.00 0.00 H new ATOM 0 HE1 TRP A 42 2.941 3.595 -6.329 1.00 0.00 H new ATOM 0 HE3 TRP A 42 0.521 -0.148 -3.321 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 3.076 4.126 -3.569 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 1.123 1.086 -1.278 1.00 0.00 H new ATOM 0 HH2 TRP A 42 2.380 3.200 -1.403 1.00 0.00 H new ATOM 635 N ARG A 43 -1.664 -0.990 -4.299 1.00 0.00 N ATOM 636 CA ARG A 43 -2.176 -0.839 -2.943 1.00 0.00 C ATOM 637 C ARG A 43 -1.492 -1.815 -1.991 1.00 0.00 C ATOM 638 O ARG A 43 -1.260 -2.975 -2.336 1.00 0.00 O ATOM 639 CB ARG A 43 -3.689 -1.061 -2.919 1.00 0.00 C ATOM 640 CG ARG A 43 -4.483 0.089 -3.518 1.00 0.00 C ATOM 641 CD ARG A 43 -5.265 0.841 -2.452 1.00 0.00 C ATOM 642 NE ARG A 43 -6.663 0.422 -2.401 1.00 0.00 N ATOM 643 CZ ARG A 43 -7.586 0.835 -3.263 1.00 0.00 C ATOM 644 NH1 ARG A 43 -7.260 1.674 -4.237 1.00 0.00 N ATOM 645 NH2 ARG A 43 -8.837 0.408 -3.151 1.00 0.00 N ATOM 0 H ARG A 43 -1.471 -1.954 -4.572 1.00 0.00 H new ATOM 0 HA ARG A 43 -1.959 0.176 -2.611 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -3.922 -1.975 -3.465 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -4.009 -1.214 -1.888 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -3.805 0.775 -4.025 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -5.170 -0.296 -4.272 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -4.802 0.677 -1.479 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -5.214 1.911 -2.653 1.00 0.00 H new ATOM 0 HE ARG A 43 -6.946 -0.223 -1.663 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -6.299 2.004 -4.326 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -7.970 1.990 -4.897 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -9.091 -0.237 -2.403 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -9.545 0.725 -3.813 1.00 0.00 H new ATOM 659 N CYS A 44 -1.173 -1.339 -0.793 1.00 0.00 N ATOM 660 CA CYS A 44 -0.515 -2.169 0.209 1.00 0.00 C ATOM 661 C CYS A 44 -1.222 -3.514 0.351 1.00 0.00 C ATOM 662 O CYS A 44 -2.379 -3.665 -0.041 1.00 0.00 O ATOM 663 CB CYS A 44 -0.489 -1.450 1.560 1.00 0.00 C ATOM 664 SG CYS A 44 -2.090 -1.441 2.429 1.00 0.00 S ATOM 0 H CYS A 44 -1.359 -0.382 -0.492 1.00 0.00 H new ATOM 0 HA CYS A 44 0.509 -2.349 -0.120 1.00 0.00 H new ATOM 0 HB2 CYS A 44 0.256 -1.925 2.198 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -0.166 -0.421 1.405 1.00 0.00 H new ATOM 0 HG CYS A 44 -2.953 -0.755 1.741 1.00 0.00 H new ATOM 669 N LYS A 45 -0.518 -4.490 0.915 1.00 0.00 N ATOM 670 CA LYS A 45 -1.076 -5.823 1.110 1.00 0.00 C ATOM 671 C LYS A 45 -2.314 -5.769 2.000 1.00 0.00 C ATOM 672 O LYS A 45 -3.137 -6.685 1.993 1.00 0.00 O ATOM 673 CB LYS A 45 -0.030 -6.751 1.730 1.00 0.00 C ATOM 674 CG LYS A 45 1.398 -6.402 1.346 1.00 0.00 C ATOM 675 CD LYS A 45 2.320 -7.603 1.472 1.00 0.00 C ATOM 676 CE LYS A 45 2.719 -8.144 0.109 1.00 0.00 C ATOM 677 NZ LYS A 45 3.555 -9.372 0.222 1.00 0.00 N ATOM 0 H LYS A 45 0.441 -4.382 1.245 1.00 0.00 H new ATOM 0 HA LYS A 45 -1.367 -6.214 0.135 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -0.124 -6.717 2.815 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -0.239 -7.776 1.424 1.00 0.00 H new ATOM 0 HG2 LYS A 45 1.420 -6.032 0.321 1.00 0.00 H new ATOM 0 HG3 LYS A 45 1.760 -5.596 1.984 1.00 0.00 H new ATOM 0 HD2 LYS A 45 3.214 -7.320 2.028 1.00 0.00 H new ATOM 0 HD3 LYS A 45 1.823 -8.386 2.044 1.00 0.00 H new ATOM 0 HE2 LYS A 45 1.823 -8.367 -0.470 1.00 0.00 H new ATOM 0 HE3 LYS A 45 3.270 -7.379 -0.438 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 3.284 -10.046 -0.522 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 4.558 -9.120 0.113 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 3.407 -9.808 1.154 1.00 0.00 H new ATOM 691 N VAL A 46 -2.441 -4.689 2.765 1.00 0.00 N ATOM 692 CA VAL A 46 -3.580 -4.514 3.658 1.00 0.00 C ATOM 693 C VAL A 46 -4.777 -3.930 2.915 1.00 0.00 C ATOM 694 O VAL A 46 -5.919 -4.055 3.359 1.00 0.00 O ATOM 695 CB VAL A 46 -3.229 -3.596 4.844 1.00 0.00 C ATOM 696 CG1 VAL A 46 -4.157 -3.862 6.019 1.00 0.00 C ATOM 697 CG2 VAL A 46 -1.774 -3.784 5.249 1.00 0.00 C ATOM 0 H VAL A 46 -1.769 -3.922 2.784 1.00 0.00 H new ATOM 0 HA VAL A 46 -3.838 -5.503 4.038 1.00 0.00 H new ATOM 0 HB VAL A 46 -3.365 -2.560 4.533 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -3.893 -3.204 6.847 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -5.188 -3.673 5.719 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -4.056 -4.900 6.334 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -1.542 -3.128 6.088 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -1.609 -4.821 5.542 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -1.127 -3.538 4.407 1.00 0.00 H new ATOM 707 N CYS A 47 -4.508 -3.291 1.781 1.00 0.00 N ATOM 708 CA CYS A 47 -5.562 -2.687 0.974 1.00 0.00 C ATOM 709 C CYS A 47 -5.995 -3.627 -0.146 1.00 0.00 C ATOM 710 O CYS A 47 -7.188 -3.843 -0.363 1.00 0.00 O ATOM 711 CB CYS A 47 -5.084 -1.359 0.385 1.00 0.00 C ATOM 712 SG CYS A 47 -5.239 0.057 1.521 1.00 0.00 S ATOM 0 H CYS A 47 -3.569 -3.178 1.400 1.00 0.00 H new ATOM 0 HA CYS A 47 -6.420 -2.502 1.620 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -4.040 -1.460 0.088 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -5.654 -1.149 -0.520 1.00 0.00 H new ATOM 0 HG CYS A 47 -4.382 -0.068 2.490 1.00 0.00 H new ATOM 717 N ALA A 48 -5.019 -4.184 -0.856 1.00 0.00 N ATOM 718 CA ALA A 48 -5.299 -5.102 -1.953 1.00 0.00 C ATOM 719 C ALA A 48 -5.922 -6.396 -1.439 1.00 0.00 C ATOM 720 O ALA A 48 -6.497 -7.167 -2.208 1.00 0.00 O ATOM 721 CB ALA A 48 -4.025 -5.399 -2.730 1.00 0.00 C ATOM 0 H ALA A 48 -4.027 -4.015 -0.691 1.00 0.00 H new ATOM 0 HA ALA A 48 -6.016 -4.625 -2.621 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -4.248 -6.086 -3.546 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -3.622 -4.471 -3.136 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -3.291 -5.853 -2.065 1.00 0.00 H new ATOM 727 N LYS A 49 -5.802 -6.629 -0.137 1.00 0.00 N ATOM 728 CA LYS A 49 -6.354 -7.830 0.480 1.00 0.00 C ATOM 729 C LYS A 49 -7.497 -7.479 1.427 1.00 0.00 C ATOM 730 O LYS A 49 -8.593 -8.026 1.320 1.00 0.00 O ATOM 731 CB LYS A 49 -5.262 -8.587 1.239 1.00 0.00 C ATOM 732 CG LYS A 49 -5.715 -9.933 1.775 1.00 0.00 C ATOM 733 CD LYS A 49 -4.987 -11.079 1.093 1.00 0.00 C ATOM 734 CE LYS A 49 -5.072 -12.359 1.912 1.00 0.00 C ATOM 735 NZ LYS A 49 -3.833 -12.594 2.703 1.00 0.00 N ATOM 0 H LYS A 49 -5.327 -6.002 0.512 1.00 0.00 H new ATOM 0 HA LYS A 49 -6.745 -8.468 -0.312 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -4.409 -8.737 0.577 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -4.916 -7.972 2.070 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -5.537 -9.976 2.850 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -6.789 -10.043 1.625 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -5.417 -11.248 0.106 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -3.941 -10.810 0.944 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -5.928 -12.303 2.585 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -5.244 -13.205 1.247 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -3.930 -13.475 3.247 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -3.020 -12.672 2.059 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -3.682 -11.799 3.356 1.00 0.00 H new