USER MOD reduce.3.24.130724 H: found=0, std=0, add=372, rem=0, adj=17 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 165:sc= 1.02 USER MOD Set 1.2: A 25 CYS SG : rot 180:sc= -0.45 USER MOD Set 1.3: A 44 CYS SG : rot -147:sc= 0.0508 USER MOD Set 1.4: A 47 CYS SG : rot 88:sc= 0.262 USER MOD Set 2.1: A 19 THR OG1 : rot 180:sc= -0.034 USER MOD Set 2.2: A 20 ASN : amide:sc= -8.63! C(o=-8.7!,f=-12!) USER MOD Set 3.1: A 5 CYS SG : rot 177:sc= 0.00955 USER MOD Set 3.2: A 8 CYS SG : rot 60:sc= -0.277 USER MOD Set 3.3: A 30 CYS SG : rot -47:sc= 1.27 USER MOD Set 3.4: A 33 CYS SG : rot 70:sc= 0.254 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 GLN : amide:sc= -0.0374 X(o=-0.037,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 21 THR OG1 : rot 69:sc= 0.346 USER MOD Single : A 26 ASN :FLIP amide:sc= -2.15! C(o=-2.8!,f=-2.2!) USER MOD Single : A 27 HIS :FLIP no HD1:sc= -0.186 F(o=-0.71,f=-0.19) USER MOD Single : A 36 GLN : amide:sc= -0.417 X(o=-0.42,f=0) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 ASN : amide:sc= -0.745 X(o=-0.74,f=-1.2) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0.461 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 12 N ASP A 2 10.573 9.536 9.562 1.00 0.00 N ATOM 13 CA ASP A 2 11.819 9.094 8.947 1.00 0.00 C ATOM 14 C ASP A 2 11.546 8.337 7.650 1.00 0.00 C ATOM 15 O ASP A 2 12.473 7.972 6.927 1.00 0.00 O ATOM 16 CB ASP A 2 12.603 8.207 9.914 1.00 0.00 C ATOM 17 CG ASP A 2 12.730 8.824 11.292 1.00 0.00 C ATOM 18 OD1 ASP A 2 13.682 9.603 11.509 1.00 0.00 O ATOM 19 OD2 ASP A 2 11.876 8.530 12.155 1.00 0.00 O ATOM 0 HA ASP A 2 12.414 9.977 8.713 1.00 0.00 H new ATOM 0 HB2 ASP A 2 12.109 7.239 9.997 1.00 0.00 H new ATOM 0 HB3 ASP A 2 13.598 8.023 9.508 1.00 0.00 H new ATOM 24 N ARG A 3 10.270 8.104 7.364 1.00 0.00 N ATOM 25 CA ARG A 3 9.875 7.389 6.157 1.00 0.00 C ATOM 26 C ARG A 3 10.024 5.882 6.344 1.00 0.00 C ATOM 27 O ARG A 3 10.877 5.249 5.720 1.00 0.00 O ATOM 28 CB ARG A 3 10.718 7.851 4.966 1.00 0.00 C ATOM 29 CG ARG A 3 10.999 9.345 4.962 1.00 0.00 C ATOM 30 CD ARG A 3 10.265 10.048 3.831 1.00 0.00 C ATOM 31 NE ARG A 3 9.618 11.278 4.278 1.00 0.00 N ATOM 32 CZ ARG A 3 10.282 12.340 4.717 1.00 0.00 C ATOM 33 NH1 ARG A 3 11.607 12.324 4.766 1.00 0.00 N ATOM 34 NH2 ARG A 3 9.622 13.423 5.106 1.00 0.00 N ATOM 0 H ARG A 3 9.491 8.400 7.952 1.00 0.00 H new ATOM 0 HA ARG A 3 8.826 7.612 5.960 1.00 0.00 H new ATOM 0 HB2 ARG A 3 11.665 7.312 4.971 1.00 0.00 H new ATOM 0 HB3 ARG A 3 10.204 7.584 4.043 1.00 0.00 H new ATOM 0 HG2 ARG A 3 10.696 9.776 5.916 1.00 0.00 H new ATOM 0 HG3 ARG A 3 12.071 9.514 4.862 1.00 0.00 H new ATOM 0 HD2 ARG A 3 10.968 10.279 3.031 1.00 0.00 H new ATOM 0 HD3 ARG A 3 9.516 9.376 3.413 1.00 0.00 H new ATOM 0 HE ARG A 3 8.599 11.324 4.251 1.00 0.00 H new ATOM 0 HH11 ARG A 3 12.118 11.494 4.466 1.00 0.00 H new ATOM 0 HH12 ARG A 3 12.115 13.142 5.104 1.00 0.00 H new ATOM 0 HH21 ARG A 3 8.603 13.440 5.068 1.00 0.00 H new ATOM 0 HH22 ARG A 3 10.134 14.238 5.443 1.00 0.00 H new ATOM 48 N THR A 4 9.190 5.313 7.208 1.00 0.00 N ATOM 49 CA THR A 4 9.229 3.881 7.479 1.00 0.00 C ATOM 50 C THR A 4 7.978 3.188 6.954 1.00 0.00 C ATOM 51 O THR A 4 6.894 3.771 6.937 1.00 0.00 O ATOM 52 CB THR A 4 9.365 3.600 8.987 1.00 0.00 C ATOM 53 OG1 THR A 4 9.686 4.808 9.685 1.00 0.00 O ATOM 54 CG2 THR A 4 10.441 2.555 9.248 1.00 0.00 C ATOM 0 H THR A 4 8.479 5.822 7.733 1.00 0.00 H new ATOM 0 HA THR A 4 10.103 3.484 6.963 1.00 0.00 H new ATOM 0 HB THR A 4 8.412 3.215 9.349 1.00 0.00 H new ATOM 0 HG1 THR A 4 9.769 4.620 10.643 1.00 0.00 H new ATOM 0 HG21 THR A 4 10.519 2.373 10.320 1.00 0.00 H new ATOM 0 HG22 THR A 4 10.178 1.627 8.741 1.00 0.00 H new ATOM 0 HG23 THR A 4 11.398 2.916 8.871 1.00 0.00 H new ATOM 62 N CYS A 5 8.133 1.939 6.529 1.00 0.00 N ATOM 63 CA CYS A 5 7.016 1.164 6.003 1.00 0.00 C ATOM 64 C CYS A 5 5.884 1.080 7.024 1.00 0.00 C ATOM 65 O CYS A 5 6.125 1.030 8.230 1.00 0.00 O ATOM 66 CB CYS A 5 7.478 -0.244 5.622 1.00 0.00 C ATOM 67 SG CYS A 5 6.253 -1.195 4.666 1.00 0.00 S ATOM 0 H CYS A 5 9.023 1.441 6.539 1.00 0.00 H new ATOM 0 HA CYS A 5 6.643 1.670 5.112 1.00 0.00 H new ATOM 0 HB2 CYS A 5 8.397 -0.168 5.041 1.00 0.00 H new ATOM 0 HB3 CYS A 5 7.720 -0.794 6.531 1.00 0.00 H new ATOM 0 HG CYS A 5 6.759 -2.346 4.335 1.00 0.00 H new ATOM 72 N ALA A 6 4.651 1.065 6.531 1.00 0.00 N ATOM 73 CA ALA A 6 3.482 0.986 7.399 1.00 0.00 C ATOM 74 C ALA A 6 3.095 -0.465 7.667 1.00 0.00 C ATOM 75 O ALA A 6 2.101 -0.737 8.340 1.00 0.00 O ATOM 76 CB ALA A 6 2.314 1.740 6.782 1.00 0.00 C ATOM 0 H ALA A 6 4.435 1.106 5.535 1.00 0.00 H new ATOM 0 HA ALA A 6 3.736 1.450 8.352 1.00 0.00 H new ATOM 0 HB1 ALA A 6 1.448 1.672 7.441 1.00 0.00 H new ATOM 0 HB2 ALA A 6 2.587 2.787 6.648 1.00 0.00 H new ATOM 0 HB3 ALA A 6 2.069 1.302 5.815 1.00 0.00 H new ATOM 82 N ARG A 7 3.887 -1.391 7.137 1.00 0.00 N ATOM 83 CA ARG A 7 3.627 -2.815 7.318 1.00 0.00 C ATOM 84 C ARG A 7 4.825 -3.510 7.958 1.00 0.00 C ATOM 85 O ARG A 7 4.666 -4.381 8.813 1.00 0.00 O ATOM 86 CB ARG A 7 3.300 -3.469 5.975 1.00 0.00 C ATOM 87 CG ARG A 7 2.345 -2.656 5.116 1.00 0.00 C ATOM 88 CD ARG A 7 1.102 -2.255 5.895 1.00 0.00 C ATOM 89 NE ARG A 7 0.775 -3.221 6.941 1.00 0.00 N ATOM 90 CZ ARG A 7 0.070 -2.919 8.025 1.00 0.00 C ATOM 91 NH1 ARG A 7 -0.381 -1.685 8.205 1.00 0.00 N ATOM 92 NH2 ARG A 7 -0.187 -3.852 8.933 1.00 0.00 N ATOM 0 H ARG A 7 4.714 -1.181 6.579 1.00 0.00 H new ATOM 0 HA ARG A 7 2.771 -2.921 7.984 1.00 0.00 H new ATOM 0 HB2 ARG A 7 4.226 -3.627 5.423 1.00 0.00 H new ATOM 0 HB3 ARG A 7 2.865 -4.452 6.156 1.00 0.00 H new ATOM 0 HG2 ARG A 7 2.852 -1.762 4.752 1.00 0.00 H new ATOM 0 HG3 ARG A 7 2.056 -3.238 4.241 1.00 0.00 H new ATOM 0 HD2 ARG A 7 1.256 -1.274 6.344 1.00 0.00 H new ATOM 0 HD3 ARG A 7 0.259 -2.163 5.210 1.00 0.00 H new ATOM 0 HE ARG A 7 1.106 -4.180 6.833 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -0.187 -0.964 7.510 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -0.922 -1.456 9.039 1.00 0.00 H new ATOM 0 HH21 ARG A 7 0.157 -4.803 8.799 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -0.729 -3.618 9.765 1.00 0.00 H new ATOM 106 N CYS A 8 6.022 -3.119 7.537 1.00 0.00 N ATOM 107 CA CYS A 8 7.248 -3.705 8.067 1.00 0.00 C ATOM 108 C CYS A 8 7.897 -2.777 9.090 1.00 0.00 C ATOM 109 O CYS A 8 8.640 -3.223 9.963 1.00 0.00 O ATOM 110 CB CYS A 8 8.231 -3.997 6.931 1.00 0.00 C ATOM 111 SG CYS A 8 7.500 -4.897 5.527 1.00 0.00 S ATOM 0 H CYS A 8 6.170 -2.399 6.830 1.00 0.00 H new ATOM 0 HA CYS A 8 6.989 -4.640 8.564 1.00 0.00 H new ATOM 0 HB2 CYS A 8 8.642 -3.054 6.570 1.00 0.00 H new ATOM 0 HB3 CYS A 8 9.064 -4.578 7.327 1.00 0.00 H new ATOM 0 HG CYS A 8 6.533 -4.194 5.017 1.00 0.00 H new ATOM 116 N GLN A 9 7.608 -1.484 8.974 1.00 0.00 N ATOM 117 CA GLN A 9 8.164 -0.494 9.888 1.00 0.00 C ATOM 118 C GLN A 9 9.676 -0.385 9.721 1.00 0.00 C ATOM 119 O GLN A 9 10.393 -0.068 10.669 1.00 0.00 O ATOM 120 CB GLN A 9 7.824 -0.857 11.335 1.00 0.00 C ATOM 121 CG GLN A 9 6.908 0.147 12.015 1.00 0.00 C ATOM 122 CD GLN A 9 7.653 1.071 12.959 1.00 0.00 C ATOM 123 OE1 GLN A 9 7.311 1.179 14.138 1.00 0.00 O ATOM 124 NE2 GLN A 9 8.676 1.742 12.446 1.00 0.00 N ATOM 0 H GLN A 9 6.993 -1.099 8.257 1.00 0.00 H new ATOM 0 HA GLN A 9 7.720 0.473 9.649 1.00 0.00 H new ATOM 0 HB2 GLN A 9 7.350 -1.839 11.353 1.00 0.00 H new ATOM 0 HB3 GLN A 9 8.748 -0.939 11.907 1.00 0.00 H new ATOM 0 HG2 GLN A 9 6.400 0.742 11.256 1.00 0.00 H new ATOM 0 HG3 GLN A 9 6.137 -0.388 12.569 1.00 0.00 H new ATOM 0 HE21 GLN A 9 8.924 1.622 11.464 1.00 0.00 H new ATOM 0 HE22 GLN A 9 9.215 2.378 13.034 1.00 0.00 H new ATOM 133 N GLU A 10 10.152 -0.650 8.508 1.00 0.00 N ATOM 134 CA GLU A 10 11.580 -0.583 8.218 1.00 0.00 C ATOM 135 C GLU A 10 11.912 0.665 7.405 1.00 0.00 C ATOM 136 O GLU A 10 11.066 1.192 6.683 1.00 0.00 O ATOM 137 CB GLU A 10 12.027 -1.834 7.458 1.00 0.00 C ATOM 138 CG GLU A 10 12.733 -2.858 8.333 1.00 0.00 C ATOM 139 CD GLU A 10 13.858 -3.568 7.607 1.00 0.00 C ATOM 140 OE1 GLU A 10 14.469 -2.949 6.711 1.00 0.00 O ATOM 141 OE2 GLU A 10 14.129 -4.742 7.935 1.00 0.00 O ATOM 0 H GLU A 10 9.571 -0.913 7.712 1.00 0.00 H new ATOM 0 HA GLU A 10 12.116 -0.531 9.166 1.00 0.00 H new ATOM 0 HB2 GLU A 10 11.156 -2.300 6.998 1.00 0.00 H new ATOM 0 HB3 GLU A 10 12.694 -1.538 6.649 1.00 0.00 H new ATOM 0 HG2 GLU A 10 13.133 -2.361 9.217 1.00 0.00 H new ATOM 0 HG3 GLU A 10 12.008 -3.594 8.681 1.00 0.00 H new ATOM 148 N SER A 11 13.150 1.133 7.530 1.00 0.00 N ATOM 149 CA SER A 11 13.593 2.321 6.810 1.00 0.00 C ATOM 150 C SER A 11 13.393 2.154 5.307 1.00 0.00 C ATOM 151 O SER A 11 13.626 1.078 4.755 1.00 0.00 O ATOM 152 CB SER A 11 15.066 2.606 7.112 1.00 0.00 C ATOM 153 OG SER A 11 15.609 3.524 6.179 1.00 0.00 O ATOM 0 H SER A 11 13.863 0.708 8.123 1.00 0.00 H new ATOM 0 HA SER A 11 12.990 3.165 7.146 1.00 0.00 H new ATOM 0 HB2 SER A 11 15.163 3.008 8.121 1.00 0.00 H new ATOM 0 HB3 SER A 11 15.633 1.676 7.084 1.00 0.00 H new ATOM 0 HG SER A 11 16.550 3.691 6.394 1.00 0.00 H new ATOM 159 N LEU A 12 12.958 3.224 4.651 1.00 0.00 N ATOM 160 CA LEU A 12 12.726 3.198 3.212 1.00 0.00 C ATOM 161 C LEU A 12 14.007 3.515 2.448 1.00 0.00 C ATOM 162 O LEU A 12 14.278 2.930 1.399 1.00 0.00 O ATOM 163 CB LEU A 12 11.632 4.197 2.833 1.00 0.00 C ATOM 164 CG LEU A 12 10.196 3.765 3.131 1.00 0.00 C ATOM 165 CD1 LEU A 12 9.514 3.268 1.866 1.00 0.00 C ATOM 166 CD2 LEU A 12 10.175 2.690 4.209 1.00 0.00 C ATOM 0 H LEU A 12 12.759 4.121 5.094 1.00 0.00 H new ATOM 0 HA LEU A 12 12.402 2.194 2.940 1.00 0.00 H new ATOM 0 HB2 LEU A 12 11.825 5.133 3.358 1.00 0.00 H new ATOM 0 HB3 LEU A 12 11.713 4.407 1.766 1.00 0.00 H new ATOM 0 HG LEU A 12 9.646 4.631 3.499 1.00 0.00 H new ATOM 0 HD11 LEU A 12 8.493 2.965 2.098 1.00 0.00 H new ATOM 0 HD12 LEU A 12 9.496 4.067 1.125 1.00 0.00 H new ATOM 0 HD13 LEU A 12 10.064 2.415 1.467 1.00 0.00 H new ATOM 0 HD21 LEU A 12 9.145 2.395 4.408 1.00 0.00 H new ATOM 0 HD22 LEU A 12 10.742 1.823 3.869 1.00 0.00 H new ATOM 0 HD23 LEU A 12 10.623 3.082 5.122 1.00 0.00 H new ATOM 178 N GLY A 13 14.795 4.444 2.981 1.00 0.00 N ATOM 179 CA GLY A 13 16.038 4.821 2.337 1.00 0.00 C ATOM 180 C GLY A 13 15.846 5.206 0.883 1.00 0.00 C ATOM 181 O GLY A 13 15.088 6.125 0.574 1.00 0.00 O ATOM 0 H GLY A 13 14.594 4.942 3.848 1.00 0.00 H new ATOM 0 HA2 GLY A 13 16.483 5.658 2.875 1.00 0.00 H new ATOM 0 HA3 GLY A 13 16.742 3.991 2.400 1.00 0.00 H new ATOM 185 N ARG A 14 16.535 4.503 -0.009 1.00 0.00 N ATOM 186 CA ARG A 14 16.438 4.778 -1.438 1.00 0.00 C ATOM 187 C ARG A 14 15.273 4.014 -2.061 1.00 0.00 C ATOM 188 O ARG A 14 15.466 3.186 -2.952 1.00 0.00 O ATOM 189 CB ARG A 14 17.744 4.402 -2.142 1.00 0.00 C ATOM 190 CG ARG A 14 18.081 5.301 -3.318 1.00 0.00 C ATOM 191 CD ARG A 14 17.760 4.628 -4.644 1.00 0.00 C ATOM 192 NE ARG A 14 17.668 5.590 -5.739 1.00 0.00 N ATOM 193 CZ ARG A 14 17.116 5.314 -6.915 1.00 0.00 C ATOM 194 NH1 ARG A 14 16.610 4.111 -7.148 1.00 0.00 N ATOM 195 NH2 ARG A 14 17.069 6.243 -7.862 1.00 0.00 N ATOM 0 H ARG A 14 17.166 3.739 0.232 1.00 0.00 H new ATOM 0 HA ARG A 14 16.259 5.846 -1.565 1.00 0.00 H new ATOM 0 HB2 ARG A 14 18.560 4.440 -1.420 1.00 0.00 H new ATOM 0 HB3 ARG A 14 17.675 3.372 -2.491 1.00 0.00 H new ATOM 0 HG2 ARG A 14 17.522 6.233 -3.237 1.00 0.00 H new ATOM 0 HG3 ARG A 14 19.139 5.561 -3.287 1.00 0.00 H new ATOM 0 HD2 ARG A 14 18.531 3.892 -4.872 1.00 0.00 H new ATOM 0 HD3 ARG A 14 16.818 4.087 -4.557 1.00 0.00 H new ATOM 0 HE ARG A 14 18.048 6.525 -5.593 1.00 0.00 H new ATOM 0 HH11 ARG A 14 16.644 3.394 -6.423 1.00 0.00 H new ATOM 0 HH12 ARG A 14 16.187 3.902 -8.052 1.00 0.00 H new ATOM 0 HH21 ARG A 14 17.457 7.170 -7.687 1.00 0.00 H new ATOM 0 HH22 ARG A 14 16.645 6.030 -8.765 1.00 0.00 H new ATOM 209 N LEU A 15 14.065 4.296 -1.586 1.00 0.00 N ATOM 210 CA LEU A 15 12.869 3.635 -2.096 1.00 0.00 C ATOM 211 C LEU A 15 11.960 4.631 -2.810 1.00 0.00 C ATOM 212 O LEU A 15 11.190 4.258 -3.694 1.00 0.00 O ATOM 213 CB LEU A 15 12.108 2.962 -0.953 1.00 0.00 C ATOM 214 CG LEU A 15 11.960 1.443 -1.047 1.00 0.00 C ATOM 215 CD1 LEU A 15 11.801 0.835 0.337 1.00 0.00 C ATOM 216 CD2 LEU A 15 10.777 1.077 -1.932 1.00 0.00 C ATOM 0 H LEU A 15 13.888 4.978 -0.848 1.00 0.00 H new ATOM 0 HA LEU A 15 13.181 2.876 -2.813 1.00 0.00 H new ATOM 0 HB2 LEU A 15 12.613 3.200 -0.017 1.00 0.00 H new ATOM 0 HB3 LEU A 15 11.112 3.401 -0.898 1.00 0.00 H new ATOM 0 HG LEU A 15 12.865 1.036 -1.497 1.00 0.00 H new ATOM 0 HD11 LEU A 15 11.697 -0.247 0.250 1.00 0.00 H new ATOM 0 HD12 LEU A 15 12.679 1.068 0.940 1.00 0.00 H new ATOM 0 HD13 LEU A 15 10.913 1.247 0.816 1.00 0.00 H new ATOM 0 HD21 LEU A 15 10.686 -0.008 -1.988 1.00 0.00 H new ATOM 0 HD22 LEU A 15 9.864 1.496 -1.510 1.00 0.00 H new ATOM 0 HD23 LEU A 15 10.933 1.480 -2.933 1.00 0.00 H new ATOM 228 N SER A 16 12.057 5.898 -2.421 1.00 0.00 N ATOM 229 CA SER A 16 11.242 6.947 -3.023 1.00 0.00 C ATOM 230 C SER A 16 9.842 6.961 -2.418 1.00 0.00 C ATOM 231 O SER A 16 8.887 6.433 -2.988 1.00 0.00 O ATOM 232 CB SER A 16 11.155 6.748 -4.537 1.00 0.00 C ATOM 233 OG SER A 16 10.862 7.969 -5.196 1.00 0.00 O ATOM 0 H SER A 16 12.692 6.223 -1.692 1.00 0.00 H new ATOM 0 HA SER A 16 11.717 7.906 -2.817 1.00 0.00 H new ATOM 0 HB2 SER A 16 12.098 6.347 -4.909 1.00 0.00 H new ATOM 0 HB3 SER A 16 10.384 6.013 -4.767 1.00 0.00 H new ATOM 0 HG SER A 16 10.813 7.815 -6.163 1.00 0.00 H new ATOM 239 N PRO A 17 9.715 7.580 -1.235 1.00 0.00 N ATOM 240 CA PRO A 17 8.435 7.679 -0.527 1.00 0.00 C ATOM 241 C PRO A 17 7.453 8.610 -1.229 1.00 0.00 C ATOM 242 O PRO A 17 6.290 8.711 -0.841 1.00 0.00 O ATOM 243 CB PRO A 17 8.829 8.249 0.839 1.00 0.00 C ATOM 244 CG PRO A 17 10.098 8.988 0.589 1.00 0.00 C ATOM 245 CD PRO A 17 10.811 8.231 -0.498 1.00 0.00 C ATOM 0 HA PRO A 17 7.924 6.718 -0.473 1.00 0.00 H new ATOM 0 HB2 PRO A 17 8.056 8.911 1.230 1.00 0.00 H new ATOM 0 HB3 PRO A 17 8.971 7.456 1.573 1.00 0.00 H new ATOM 0 HG2 PRO A 17 9.898 10.015 0.283 1.00 0.00 H new ATOM 0 HG3 PRO A 17 10.705 9.038 1.493 1.00 0.00 H new ATOM 0 HD2 PRO A 17 11.387 8.897 -1.140 1.00 0.00 H new ATOM 0 HD3 PRO A 17 11.509 7.501 -0.088 1.00 0.00 H new ATOM 253 N LYS A 18 7.930 9.290 -2.267 1.00 0.00 N ATOM 254 CA LYS A 18 7.095 10.213 -3.027 1.00 0.00 C ATOM 255 C LYS A 18 6.091 9.454 -3.890 1.00 0.00 C ATOM 256 O LYS A 18 5.052 9.993 -4.272 1.00 0.00 O ATOM 257 CB LYS A 18 7.964 11.112 -3.908 1.00 0.00 C ATOM 258 CG LYS A 18 7.672 12.593 -3.741 1.00 0.00 C ATOM 259 CD LYS A 18 8.945 13.421 -3.781 1.00 0.00 C ATOM 260 CE LYS A 18 8.790 14.722 -3.007 1.00 0.00 C ATOM 261 NZ LYS A 18 9.884 15.683 -3.313 1.00 0.00 N ATOM 0 H LYS A 18 8.891 9.219 -2.601 1.00 0.00 H new ATOM 0 HA LYS A 18 6.544 10.832 -2.319 1.00 0.00 H new ATOM 0 HB2 LYS A 18 9.013 10.929 -3.676 1.00 0.00 H new ATOM 0 HB3 LYS A 18 7.815 10.836 -4.952 1.00 0.00 H new ATOM 0 HG2 LYS A 18 6.997 12.923 -4.531 1.00 0.00 H new ATOM 0 HG3 LYS A 18 7.159 12.759 -2.794 1.00 0.00 H new ATOM 0 HD2 LYS A 18 9.769 12.843 -3.362 1.00 0.00 H new ATOM 0 HD3 LYS A 18 9.204 13.641 -4.817 1.00 0.00 H new ATOM 0 HE2 LYS A 18 7.829 15.176 -3.249 1.00 0.00 H new ATOM 0 HE3 LYS A 18 8.782 14.510 -1.938 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 9.742 16.556 -2.766 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 10.799 15.260 -3.058 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 9.876 15.906 -4.329 1.00 0.00 H new ATOM 275 N THR A 19 6.407 8.199 -4.191 1.00 0.00 N ATOM 276 CA THR A 19 5.535 7.366 -5.009 1.00 0.00 C ATOM 277 C THR A 19 5.307 6.005 -4.361 1.00 0.00 C ATOM 278 O THR A 19 4.887 5.055 -5.019 1.00 0.00 O ATOM 279 CB THR A 19 6.115 7.159 -6.420 1.00 0.00 C ATOM 280 OG1 THR A 19 6.939 5.988 -6.444 1.00 0.00 O ATOM 281 CG2 THR A 19 6.930 8.368 -6.854 1.00 0.00 C ATOM 0 H THR A 19 7.261 7.737 -3.880 1.00 0.00 H new ATOM 0 HA THR A 19 4.583 7.891 -5.090 1.00 0.00 H new ATOM 0 HB THR A 19 5.285 7.033 -7.115 1.00 0.00 H new ATOM 0 HG1 THR A 19 7.303 5.862 -7.345 1.00 0.00 H new ATOM 0 HG21 THR A 19 7.329 8.198 -7.854 1.00 0.00 H new ATOM 0 HG22 THR A 19 6.293 9.252 -6.863 1.00 0.00 H new ATOM 0 HG23 THR A 19 7.753 8.522 -6.156 1.00 0.00 H new ATOM 289 N ASN A 20 5.588 5.918 -3.064 1.00 0.00 N ATOM 290 CA ASN A 20 5.415 4.673 -2.326 1.00 0.00 C ATOM 291 C ASN A 20 4.330 4.817 -1.264 1.00 0.00 C ATOM 292 O ASN A 20 4.119 3.917 -0.449 1.00 0.00 O ATOM 293 CB ASN A 20 6.733 4.255 -1.671 1.00 0.00 C ATOM 294 CG ASN A 20 7.842 4.046 -2.685 1.00 0.00 C ATOM 295 OD1 ASN A 20 7.664 4.301 -3.877 1.00 0.00 O ATOM 296 ND2 ASN A 20 8.992 3.579 -2.215 1.00 0.00 N ATOM 0 H ASN A 20 5.936 6.696 -2.503 1.00 0.00 H new ATOM 0 HA ASN A 20 5.108 3.901 -3.032 1.00 0.00 H new ATOM 0 HB2 ASN A 20 7.038 5.018 -0.955 1.00 0.00 H new ATOM 0 HB3 ASN A 20 6.580 3.334 -1.109 1.00 0.00 H new ATOM 0 HD21 ASN A 20 9.774 3.417 -2.849 1.00 0.00 H new ATOM 0 HD22 ASN A 20 9.094 3.382 -1.219 1.00 0.00 H new ATOM 303 N THR A 21 3.642 5.954 -1.279 1.00 0.00 N ATOM 304 CA THR A 21 2.578 6.217 -0.317 1.00 0.00 C ATOM 305 C THR A 21 1.242 5.677 -0.813 1.00 0.00 C ATOM 306 O THR A 21 0.561 6.317 -1.615 1.00 0.00 O ATOM 307 CB THR A 21 2.437 7.724 -0.034 1.00 0.00 C ATOM 308 OG1 THR A 21 3.682 8.254 0.434 1.00 0.00 O ATOM 309 CG2 THR A 21 1.350 7.982 0.998 1.00 0.00 C ATOM 0 H THR A 21 3.802 6.708 -1.947 1.00 0.00 H new ATOM 0 HA THR A 21 2.853 5.706 0.606 1.00 0.00 H new ATOM 0 HB THR A 21 2.158 8.220 -0.963 1.00 0.00 H new ATOM 0 HG1 THR A 21 4.335 8.248 -0.296 1.00 0.00 H new ATOM 0 HG21 THR A 21 1.269 9.053 1.181 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.398 7.605 0.625 1.00 0.00 H new ATOM 0 HG23 THR A 21 1.603 7.473 1.928 1.00 0.00 H new ATOM 317 N CYS A 22 0.872 4.495 -0.333 1.00 0.00 N ATOM 318 CA CYS A 22 -0.384 3.868 -0.727 1.00 0.00 C ATOM 319 C CYS A 22 -1.494 4.908 -0.859 1.00 0.00 C ATOM 320 O CYS A 22 -1.733 5.695 0.056 1.00 0.00 O ATOM 321 CB CYS A 22 -0.789 2.802 0.293 1.00 0.00 C ATOM 322 SG CYS A 22 -2.257 1.835 -0.184 1.00 0.00 S ATOM 0 H CYS A 22 1.424 3.951 0.330 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.235 3.395 -1.698 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.049 2.121 0.442 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.981 3.286 1.251 1.00 0.00 H new ATOM 0 HG CYS A 22 -2.341 0.776 0.565 1.00 0.00 H new ATOM 327 N ARG A 23 -2.167 4.904 -2.005 1.00 0.00 N ATOM 328 CA ARG A 23 -3.249 5.847 -2.258 1.00 0.00 C ATOM 329 C ARG A 23 -4.521 5.422 -1.530 1.00 0.00 C ATOM 330 O ARG A 23 -5.587 6.003 -1.729 1.00 0.00 O ATOM 331 CB ARG A 23 -3.521 5.955 -3.760 1.00 0.00 C ATOM 332 CG ARG A 23 -2.387 5.425 -4.623 1.00 0.00 C ATOM 333 CD ARG A 23 -2.408 6.044 -6.011 1.00 0.00 C ATOM 334 NE ARG A 23 -2.283 7.498 -5.964 1.00 0.00 N ATOM 335 CZ ARG A 23 -1.148 8.130 -5.679 1.00 0.00 C ATOM 336 NH1 ARG A 23 -0.048 7.437 -5.419 1.00 0.00 N ATOM 337 NH2 ARG A 23 -1.113 9.455 -5.655 1.00 0.00 N ATOM 0 H ARG A 23 -1.982 4.258 -2.773 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.942 6.822 -1.881 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.433 5.407 -3.996 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.702 6.999 -4.014 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -1.432 5.639 -4.143 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -2.467 4.341 -4.705 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -1.594 5.629 -6.605 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -3.338 5.776 -6.513 1.00 0.00 H new ATOM 0 HE ARG A 23 -3.111 8.060 -6.160 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -0.071 6.417 -5.437 1.00 0.00 H new ATOM 0 HH12 ARG A 23 0.822 7.923 -5.201 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -1.957 9.991 -5.855 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -0.242 9.938 -5.436 1.00 0.00 H new ATOM 351 N GLY A 24 -4.401 4.403 -0.684 1.00 0.00 N ATOM 352 CA GLY A 24 -5.548 3.918 0.061 1.00 0.00 C ATOM 353 C GLY A 24 -5.539 4.378 1.505 1.00 0.00 C ATOM 354 O GLY A 24 -6.547 4.870 2.014 1.00 0.00 O ATOM 0 H GLY A 24 -3.530 3.905 -0.501 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -6.463 4.263 -0.421 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -5.563 2.829 0.030 1.00 0.00 H new ATOM 358 N CYS A 25 -4.399 4.218 2.168 1.00 0.00 N ATOM 359 CA CYS A 25 -4.262 4.618 3.564 1.00 0.00 C ATOM 360 C CYS A 25 -3.407 5.877 3.687 1.00 0.00 C ATOM 361 O CYS A 25 -3.466 6.583 4.693 1.00 0.00 O ATOM 362 CB CYS A 25 -3.642 3.486 4.382 1.00 0.00 C ATOM 363 SG CYS A 25 -2.297 2.601 3.529 1.00 0.00 S ATOM 0 H CYS A 25 -3.556 3.814 1.761 1.00 0.00 H new ATOM 0 HA CYS A 25 -5.257 4.835 3.953 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -3.258 3.896 5.316 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -4.423 2.772 4.644 1.00 0.00 H new ATOM 0 HG CYS A 25 -1.836 1.663 4.302 1.00 0.00 H new ATOM 368 N ASN A 26 -2.616 6.151 2.655 1.00 0.00 N ATOM 369 CA ASN A 26 -1.750 7.324 2.648 1.00 0.00 C ATOM 370 C ASN A 26 -0.507 7.087 3.501 1.00 0.00 C ATOM 371 O ASN A 26 0.008 8.009 4.137 1.00 0.00 O ATOM 372 CB ASN A 26 -2.509 8.549 3.162 1.00 0.00 C ATOM 373 CG ASN A 26 -3.970 8.537 2.755 1.00 0.00 C ATOM 374 OD1 ASN A 26 -4.858 8.496 3.741 1.00 0.00 O flip ATOM 375 ND2 ASN A 26 -4.294 8.562 1.569 1.00 0.00 N flip ATOM 0 H ASN A 26 -2.557 5.577 1.814 1.00 0.00 H new ATOM 0 HA ASN A 26 -1.435 7.506 1.620 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -2.438 8.587 4.249 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -2.036 9.453 2.779 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -3.576 8.593 0.845 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -5.280 8.552 1.309 1.00 0.00 H new ATOM 382 N HIS A 27 -0.028 5.848 3.509 1.00 0.00 N ATOM 383 CA HIS A 27 1.156 5.489 4.282 1.00 0.00 C ATOM 384 C HIS A 27 2.238 4.903 3.379 1.00 0.00 C ATOM 385 O HIS A 27 1.961 4.480 2.256 1.00 0.00 O ATOM 386 CB HIS A 27 0.792 4.487 5.378 1.00 0.00 C ATOM 387 CG HIS A 27 -0.187 5.022 6.377 1.00 0.00 C ATOM 388 ND1 HIS A 27 -1.293 4.463 6.920 1.00 0.00 N flip ATOM 389 CD2 HIS A 27 -0.083 6.280 6.933 1.00 0.00 C flip ATOM 390 CE1 HIS A 27 -1.831 5.384 7.786 1.00 0.00 C flip ATOM 391 NE2 HIS A 27 -1.082 6.470 7.775 1.00 0.00 N flip ATOM 0 H HIS A 27 -0.442 5.074 2.988 1.00 0.00 H new ATOM 0 HA HIS A 27 1.546 6.396 4.745 1.00 0.00 H new ATOM 0 HB2 HIS A 27 0.375 3.592 4.917 1.00 0.00 H new ATOM 0 HB3 HIS A 27 1.701 4.184 5.898 1.00 0.00 H new ATOM 0 HD2 HIS A 27 0.694 6.997 6.714 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -2.722 5.242 8.379 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -1.247 7.314 8.324 1.00 0.00 H new ATOM 399 N LEU A 28 3.469 4.883 3.877 1.00 0.00 N ATOM 400 CA LEU A 28 4.593 4.349 3.115 1.00 0.00 C ATOM 401 C LEU A 28 4.565 2.824 3.097 1.00 0.00 C ATOM 402 O LEU A 28 4.173 2.189 4.077 1.00 0.00 O ATOM 403 CB LEU A 28 5.915 4.839 3.709 1.00 0.00 C ATOM 404 CG LEU A 28 6.271 6.302 3.440 1.00 0.00 C ATOM 405 CD1 LEU A 28 7.616 6.646 4.059 1.00 0.00 C ATOM 406 CD2 LEU A 28 6.282 6.581 1.944 1.00 0.00 C ATOM 0 H LEU A 28 3.715 5.230 4.804 1.00 0.00 H new ATOM 0 HA LEU A 28 4.507 4.707 2.089 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.884 4.686 4.788 1.00 0.00 H new ATOM 0 HB3 LEU A 28 6.719 4.213 3.321 1.00 0.00 H new ATOM 0 HG LEU A 28 5.511 6.933 3.901 1.00 0.00 H new ATOM 0 HD11 LEU A 28 7.853 7.691 3.857 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.573 6.485 5.136 1.00 0.00 H new ATOM 0 HD13 LEU A 28 8.388 6.009 3.628 1.00 0.00 H new ATOM 0 HD21 LEU A 28 6.537 7.626 1.771 1.00 0.00 H new ATOM 0 HD22 LEU A 28 7.021 5.942 1.460 1.00 0.00 H new ATOM 0 HD23 LEU A 28 5.296 6.374 1.528 1.00 0.00 H new ATOM 418 N VAL A 29 4.984 2.242 1.979 1.00 0.00 N ATOM 419 CA VAL A 29 5.010 0.791 1.835 1.00 0.00 C ATOM 420 C VAL A 29 6.116 0.354 0.882 1.00 0.00 C ATOM 421 O VAL A 29 6.102 0.695 -0.301 1.00 0.00 O ATOM 422 CB VAL A 29 3.660 0.255 1.321 1.00 0.00 C ATOM 423 CG1 VAL A 29 3.105 -0.794 2.272 1.00 0.00 C ATOM 424 CG2 VAL A 29 2.670 1.394 1.133 1.00 0.00 C ATOM 0 H VAL A 29 5.310 2.753 1.159 1.00 0.00 H new ATOM 0 HA VAL A 29 5.204 0.377 2.824 1.00 0.00 H new ATOM 0 HB VAL A 29 3.822 -0.217 0.352 1.00 0.00 H new ATOM 0 HG11 VAL A 29 2.151 -1.161 1.893 1.00 0.00 H new ATOM 0 HG12 VAL A 29 3.808 -1.623 2.349 1.00 0.00 H new ATOM 0 HG13 VAL A 29 2.957 -0.351 3.257 1.00 0.00 H new ATOM 0 HG21 VAL A 29 1.722 0.996 0.770 1.00 0.00 H new ATOM 0 HG22 VAL A 29 2.510 1.898 2.086 1.00 0.00 H new ATOM 0 HG23 VAL A 29 3.067 2.105 0.408 1.00 0.00 H new ATOM 434 N CYS A 30 7.073 -0.406 1.404 1.00 0.00 N ATOM 435 CA CYS A 30 8.188 -0.892 0.600 1.00 0.00 C ATOM 436 C CYS A 30 7.691 -1.497 -0.709 1.00 0.00 C ATOM 437 O CYS A 30 6.486 -1.595 -0.943 1.00 0.00 O ATOM 438 CB CYS A 30 8.992 -1.932 1.382 1.00 0.00 C ATOM 439 SG CYS A 30 8.037 -3.411 1.853 1.00 0.00 S ATOM 0 H CYS A 30 7.099 -0.699 2.381 1.00 0.00 H new ATOM 0 HA CYS A 30 8.832 -0.044 0.367 1.00 0.00 H new ATOM 0 HB2 CYS A 30 9.847 -2.241 0.781 1.00 0.00 H new ATOM 0 HB3 CYS A 30 9.388 -1.466 2.284 1.00 0.00 H new ATOM 0 HG CYS A 30 6.896 -3.048 2.359 1.00 0.00 H new ATOM 444 N ARG A 31 8.628 -1.901 -1.561 1.00 0.00 N ATOM 445 CA ARG A 31 8.286 -2.496 -2.848 1.00 0.00 C ATOM 446 C ARG A 31 7.984 -3.984 -2.696 1.00 0.00 C ATOM 447 O ARG A 31 8.034 -4.740 -3.667 1.00 0.00 O ATOM 448 CB ARG A 31 9.427 -2.295 -3.846 1.00 0.00 C ATOM 449 CG ARG A 31 10.713 -3.004 -3.451 1.00 0.00 C ATOM 450 CD ARG A 31 11.634 -3.195 -4.646 1.00 0.00 C ATOM 451 NE ARG A 31 11.807 -4.606 -4.983 1.00 0.00 N ATOM 452 CZ ARG A 31 12.594 -5.432 -4.303 1.00 0.00 C ATOM 453 NH1 ARG A 31 13.276 -4.991 -3.256 1.00 0.00 N ATOM 454 NH2 ARG A 31 12.700 -6.702 -4.671 1.00 0.00 N ATOM 0 H ARG A 31 9.630 -1.827 -1.383 1.00 0.00 H new ATOM 0 HA ARG A 31 7.392 -1.998 -3.224 1.00 0.00 H new ATOM 0 HB2 ARG A 31 9.110 -2.654 -4.825 1.00 0.00 H new ATOM 0 HB3 ARG A 31 9.626 -1.228 -3.947 1.00 0.00 H new ATOM 0 HG2 ARG A 31 11.227 -2.426 -2.683 1.00 0.00 H new ATOM 0 HG3 ARG A 31 10.476 -3.974 -3.015 1.00 0.00 H new ATOM 0 HD2 ARG A 31 11.227 -2.664 -5.506 1.00 0.00 H new ATOM 0 HD3 ARG A 31 12.606 -2.752 -4.429 1.00 0.00 H new ATOM 0 HE ARG A 31 11.296 -4.977 -5.784 1.00 0.00 H new ATOM 0 HH11 ARG A 31 13.197 -4.015 -2.970 1.00 0.00 H new ATOM 0 HH12 ARG A 31 13.880 -5.628 -2.736 1.00 0.00 H new ATOM 0 HH21 ARG A 31 12.177 -7.045 -5.477 1.00 0.00 H new ATOM 0 HH22 ARG A 31 13.305 -7.336 -4.148 1.00 0.00 H new ATOM 468 N ASP A 32 7.672 -4.397 -1.472 1.00 0.00 N ATOM 469 CA ASP A 32 7.361 -5.795 -1.194 1.00 0.00 C ATOM 470 C ASP A 32 5.998 -5.925 -0.520 1.00 0.00 C ATOM 471 O ASP A 32 5.443 -7.019 -0.424 1.00 0.00 O ATOM 472 CB ASP A 32 8.443 -6.412 -0.306 1.00 0.00 C ATOM 473 CG ASP A 32 8.363 -7.925 -0.263 1.00 0.00 C ATOM 474 OD1 ASP A 32 8.818 -8.572 -1.229 1.00 0.00 O ATOM 475 OD2 ASP A 32 7.843 -8.463 0.738 1.00 0.00 O ATOM 0 H ASP A 32 7.628 -3.785 -0.657 1.00 0.00 H new ATOM 0 HA ASP A 32 7.330 -6.331 -2.143 1.00 0.00 H new ATOM 0 HB2 ASP A 32 9.425 -6.113 -0.674 1.00 0.00 H new ATOM 0 HB3 ASP A 32 8.348 -6.017 0.705 1.00 0.00 H new ATOM 480 N CYS A 33 5.465 -4.800 -0.054 1.00 0.00 N ATOM 481 CA CYS A 33 4.169 -4.787 0.612 1.00 0.00 C ATOM 482 C CYS A 33 3.089 -4.227 -0.310 1.00 0.00 C ATOM 483 O CYS A 33 1.965 -3.967 0.120 1.00 0.00 O ATOM 484 CB CYS A 33 4.239 -3.958 1.896 1.00 0.00 C ATOM 485 SG CYS A 33 5.259 -4.704 3.208 1.00 0.00 S ATOM 0 H CYS A 33 5.911 -3.886 -0.126 1.00 0.00 H new ATOM 0 HA CYS A 33 3.909 -5.815 0.865 1.00 0.00 H new ATOM 0 HB2 CYS A 33 4.637 -2.972 1.658 1.00 0.00 H new ATOM 0 HB3 CYS A 33 3.228 -3.810 2.276 1.00 0.00 H new ATOM 0 HG CYS A 33 6.511 -4.662 2.861 1.00 0.00 H new ATOM 490 N ARG A 34 3.439 -4.045 -1.579 1.00 0.00 N ATOM 491 CA ARG A 34 2.501 -3.515 -2.560 1.00 0.00 C ATOM 492 C ARG A 34 1.923 -4.635 -3.420 1.00 0.00 C ATOM 493 O ARG A 34 2.643 -5.538 -3.848 1.00 0.00 O ATOM 494 CB ARG A 34 3.192 -2.481 -3.451 1.00 0.00 C ATOM 495 CG ARG A 34 4.413 -1.842 -2.809 1.00 0.00 C ATOM 496 CD ARG A 34 5.160 -0.955 -3.791 1.00 0.00 C ATOM 497 NE ARG A 34 6.068 -0.032 -3.116 1.00 0.00 N ATOM 498 CZ ARG A 34 7.127 0.516 -3.699 1.00 0.00 C ATOM 499 NH1 ARG A 34 7.410 0.238 -4.964 1.00 0.00 N ATOM 500 NH2 ARG A 34 7.906 1.348 -3.018 1.00 0.00 N ATOM 0 H ARG A 34 4.365 -4.257 -1.951 1.00 0.00 H new ATOM 0 HA ARG A 34 1.684 -3.034 -2.021 1.00 0.00 H new ATOM 0 HB2 ARG A 34 3.491 -2.959 -4.384 1.00 0.00 H new ATOM 0 HB3 ARG A 34 2.477 -1.700 -3.708 1.00 0.00 H new ATOM 0 HG2 ARG A 34 4.104 -1.252 -1.946 1.00 0.00 H new ATOM 0 HG3 ARG A 34 5.081 -2.621 -2.440 1.00 0.00 H new ATOM 0 HD2 ARG A 34 5.726 -1.578 -4.484 1.00 0.00 H new ATOM 0 HD3 ARG A 34 4.443 -0.388 -4.385 1.00 0.00 H new ATOM 0 HE ARG A 34 5.878 0.205 -2.142 1.00 0.00 H new ATOM 0 HH11 ARG A 34 6.813 -0.399 -5.492 1.00 0.00 H new ATOM 0 HH12 ARG A 34 8.225 0.661 -5.409 1.00 0.00 H new ATOM 0 HH21 ARG A 34 7.691 1.567 -2.045 1.00 0.00 H new ATOM 0 HH22 ARG A 34 8.719 1.768 -3.468 1.00 0.00 H new ATOM 514 N ILE A 35 0.619 -4.572 -3.667 1.00 0.00 N ATOM 515 CA ILE A 35 -0.056 -5.580 -4.475 1.00 0.00 C ATOM 516 C ILE A 35 -0.392 -5.039 -5.861 1.00 0.00 C ATOM 517 O ILE A 35 -1.325 -4.253 -6.021 1.00 0.00 O ATOM 518 CB ILE A 35 -1.350 -6.070 -3.799 1.00 0.00 C ATOM 519 CG1 ILE A 35 -1.026 -7.071 -2.689 1.00 0.00 C ATOM 520 CG2 ILE A 35 -2.281 -6.694 -4.828 1.00 0.00 C ATOM 521 CD1 ILE A 35 -0.292 -6.458 -1.518 1.00 0.00 C ATOM 0 H ILE A 35 0.008 -3.833 -3.319 1.00 0.00 H new ATOM 0 HA ILE A 35 0.633 -6.419 -4.573 1.00 0.00 H new ATOM 0 HB ILE A 35 -1.855 -5.214 -3.352 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -1.954 -7.518 -2.332 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -0.422 -7.878 -3.104 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -3.191 -7.036 -4.335 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -2.535 -5.953 -5.586 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -1.785 -7.541 -5.301 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -0.095 -7.226 -0.770 1.00 0.00 H new ATOM 0 HD12 ILE A 35 0.652 -6.036 -1.861 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -0.903 -5.670 -1.078 1.00 0.00 H new ATOM 533 N GLN A 36 0.374 -5.469 -6.858 1.00 0.00 N ATOM 534 CA GLN A 36 0.157 -5.030 -8.232 1.00 0.00 C ATOM 535 C GLN A 36 -1.324 -5.087 -8.594 1.00 0.00 C ATOM 536 O GLN A 36 -1.919 -6.163 -8.638 1.00 0.00 O ATOM 537 CB GLN A 36 0.965 -5.893 -9.201 1.00 0.00 C ATOM 538 CG GLN A 36 2.365 -5.365 -9.464 1.00 0.00 C ATOM 539 CD GLN A 36 2.448 -4.538 -10.731 1.00 0.00 C ATOM 540 OE1 GLN A 36 3.275 -4.800 -11.606 1.00 0.00 O ATOM 541 NE2 GLN A 36 1.589 -3.530 -10.839 1.00 0.00 N ATOM 0 H GLN A 36 1.150 -6.120 -6.741 1.00 0.00 H new ATOM 0 HA GLN A 36 0.493 -3.996 -8.313 1.00 0.00 H new ATOM 0 HB2 GLN A 36 1.036 -6.904 -8.801 1.00 0.00 H new ATOM 0 HB3 GLN A 36 0.428 -5.962 -10.147 1.00 0.00 H new ATOM 0 HG2 GLN A 36 2.685 -4.758 -8.617 1.00 0.00 H new ATOM 0 HG3 GLN A 36 3.058 -6.203 -9.536 1.00 0.00 H new ATOM 0 HE21 GLN A 36 0.920 -3.348 -10.091 1.00 0.00 H new ATOM 0 HE22 GLN A 36 1.598 -2.939 -11.670 1.00 0.00 H new ATOM 550 N GLU A 37 -1.911 -3.922 -8.851 1.00 0.00 N ATOM 551 CA GLU A 37 -3.323 -3.841 -9.207 1.00 0.00 C ATOM 552 C GLU A 37 -3.499 -3.791 -10.722 1.00 0.00 C ATOM 553 O GLU A 37 -2.528 -3.657 -11.467 1.00 0.00 O ATOM 554 CB GLU A 37 -3.964 -2.609 -8.567 1.00 0.00 C ATOM 555 CG GLU A 37 -4.102 -2.710 -7.056 1.00 0.00 C ATOM 556 CD GLU A 37 -5.279 -3.567 -6.634 1.00 0.00 C ATOM 557 OE1 GLU A 37 -5.320 -4.753 -7.023 1.00 0.00 O ATOM 558 OE2 GLU A 37 -6.160 -3.053 -5.915 1.00 0.00 O ATOM 0 H GLU A 37 -1.431 -3.022 -8.819 1.00 0.00 H new ATOM 0 HA GLU A 37 -3.818 -4.736 -8.830 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -3.366 -1.731 -8.811 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -4.951 -2.455 -9.004 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -3.186 -3.127 -6.638 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -4.217 -1.710 -6.638 1.00 0.00 H new ATOM 565 N SER A 38 -4.746 -3.898 -11.171 1.00 0.00 N ATOM 566 CA SER A 38 -5.050 -3.869 -12.597 1.00 0.00 C ATOM 567 C SER A 38 -5.506 -2.477 -13.026 1.00 0.00 C ATOM 568 O SER A 38 -5.898 -2.267 -14.173 1.00 0.00 O ATOM 569 CB SER A 38 -6.132 -4.898 -12.930 1.00 0.00 C ATOM 570 OG SER A 38 -5.567 -6.177 -13.156 1.00 0.00 O ATOM 0 H SER A 38 -5.562 -4.006 -10.568 1.00 0.00 H new ATOM 0 HA SER A 38 -4.141 -4.119 -13.143 1.00 0.00 H new ATOM 0 HB2 SER A 38 -6.850 -4.954 -12.111 1.00 0.00 H new ATOM 0 HB3 SER A 38 -6.682 -4.578 -13.815 1.00 0.00 H new ATOM 0 HG SER A 38 -6.279 -6.817 -13.365 1.00 0.00 H new ATOM 576 N ASN A 39 -5.451 -1.530 -12.096 1.00 0.00 N ATOM 577 CA ASN A 39 -5.858 -0.158 -12.377 1.00 0.00 C ATOM 578 C ASN A 39 -4.650 0.709 -12.718 1.00 0.00 C ATOM 579 O ASN A 39 -4.722 1.936 -12.676 1.00 0.00 O ATOM 580 CB ASN A 39 -6.600 0.432 -11.176 1.00 0.00 C ATOM 581 CG ASN A 39 -7.123 1.828 -11.449 1.00 0.00 C ATOM 582 OD1 ASN A 39 -7.566 2.133 -12.556 1.00 0.00 O ATOM 583 ND2 ASN A 39 -7.073 2.687 -10.436 1.00 0.00 N ATOM 0 H ASN A 39 -5.129 -1.687 -11.141 1.00 0.00 H new ATOM 0 HA ASN A 39 -6.527 -0.173 -13.238 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -7.433 -0.220 -10.911 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -5.930 0.459 -10.316 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -7.410 3.642 -10.560 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -6.698 2.391 -9.535 1.00 0.00 H new ATOM 590 N GLY A 40 -3.540 0.061 -13.058 1.00 0.00 N ATOM 591 CA GLY A 40 -2.332 0.788 -13.402 1.00 0.00 C ATOM 592 C GLY A 40 -1.622 1.342 -12.183 1.00 0.00 C ATOM 593 O GLY A 40 -0.716 2.168 -12.304 1.00 0.00 O ATOM 0 H GLY A 40 -3.456 -0.955 -13.101 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -1.655 0.127 -13.943 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -2.584 1.607 -14.075 1.00 0.00 H new ATOM 597 N THR A 41 -2.034 0.889 -11.002 1.00 0.00 N ATOM 598 CA THR A 41 -1.433 1.348 -9.757 1.00 0.00 C ATOM 599 C THR A 41 -1.161 0.179 -8.816 1.00 0.00 C ATOM 600 O THR A 41 -1.105 -0.973 -9.243 1.00 0.00 O ATOM 601 CB THR A 41 -2.336 2.369 -9.040 1.00 0.00 C ATOM 602 OG1 THR A 41 -1.622 2.982 -7.961 1.00 0.00 O ATOM 603 CG2 THR A 41 -3.593 1.700 -8.507 1.00 0.00 C ATOM 0 H THR A 41 -2.781 0.205 -10.883 1.00 0.00 H new ATOM 0 HA THR A 41 -0.490 1.829 -10.019 1.00 0.00 H new ATOM 0 HB THR A 41 -2.628 3.132 -9.762 1.00 0.00 H new ATOM 0 HG1 THR A 41 -2.203 3.631 -7.511 1.00 0.00 H new ATOM 0 HG21 THR A 41 -4.215 2.441 -8.005 1.00 0.00 H new ATOM 0 HG22 THR A 41 -4.150 1.260 -9.334 1.00 0.00 H new ATOM 0 HG23 THR A 41 -3.317 0.918 -7.799 1.00 0.00 H new ATOM 611 N TRP A 42 -0.993 0.485 -7.535 1.00 0.00 N ATOM 612 CA TRP A 42 -0.727 -0.541 -6.532 1.00 0.00 C ATOM 613 C TRP A 42 -1.365 -0.177 -5.197 1.00 0.00 C ATOM 614 O TRP A 42 -1.634 0.994 -4.925 1.00 0.00 O ATOM 615 CB TRP A 42 0.780 -0.732 -6.355 1.00 0.00 C ATOM 616 CG TRP A 42 1.484 0.503 -5.879 1.00 0.00 C ATOM 617 CD1 TRP A 42 2.191 1.389 -6.642 1.00 0.00 C ATOM 618 CD2 TRP A 42 1.549 0.987 -4.534 1.00 0.00 C ATOM 619 NE1 TRP A 42 2.691 2.394 -5.850 1.00 0.00 N ATOM 620 CE2 TRP A 42 2.311 2.171 -4.553 1.00 0.00 C ATOM 621 CE3 TRP A 42 1.035 0.537 -3.314 1.00 0.00 C ATOM 622 CZ2 TRP A 42 2.571 2.908 -3.401 1.00 0.00 C ATOM 623 CZ3 TRP A 42 1.294 1.268 -2.172 1.00 0.00 C ATOM 624 CH2 TRP A 42 2.057 2.444 -2.222 1.00 0.00 C ATOM 0 H TRP A 42 -1.036 1.435 -7.166 1.00 0.00 H new ATOM 0 HA TRP A 42 -1.167 -1.476 -6.880 1.00 0.00 H new ATOM 0 HB2 TRP A 42 0.956 -1.539 -5.643 1.00 0.00 H new ATOM 0 HB3 TRP A 42 1.213 -1.045 -7.305 1.00 0.00 H new ATOM 0 HD1 TRP A 42 2.335 1.311 -7.709 1.00 0.00 H new ATOM 0 HE1 TRP A 42 3.254 3.180 -6.175 1.00 0.00 H new ATOM 0 HE3 TRP A 42 0.446 -0.367 -3.266 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 3.158 3.814 -3.437 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 0.903 0.929 -1.224 1.00 0.00 H new ATOM 0 HH2 TRP A 42 2.242 2.994 -1.311 1.00 0.00 H new ATOM 635 N ARG A 43 -1.606 -1.186 -4.367 1.00 0.00 N ATOM 636 CA ARG A 43 -2.215 -0.970 -3.059 1.00 0.00 C ATOM 637 C ARG A 43 -1.636 -1.931 -2.025 1.00 0.00 C ATOM 638 O ARG A 43 -1.580 -3.141 -2.249 1.00 0.00 O ATOM 639 CB ARG A 43 -3.732 -1.149 -3.144 1.00 0.00 C ATOM 640 CG ARG A 43 -4.464 0.084 -3.649 1.00 0.00 C ATOM 641 CD ARG A 43 -5.159 0.824 -2.517 1.00 0.00 C ATOM 642 NE ARG A 43 -6.605 0.628 -2.542 1.00 0.00 N ATOM 643 CZ ARG A 43 -7.391 1.073 -3.516 1.00 0.00 C ATOM 644 NH1 ARG A 43 -6.870 1.737 -4.540 1.00 0.00 N ATOM 645 NH2 ARG A 43 -8.698 0.857 -3.468 1.00 0.00 N ATOM 0 H ARG A 43 -1.389 -2.161 -4.576 1.00 0.00 H new ATOM 0 HA ARG A 43 -1.993 0.050 -2.746 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -3.954 -1.988 -3.803 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -4.114 -1.409 -2.157 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -3.757 0.752 -4.141 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -5.199 -0.210 -4.398 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -4.763 0.479 -1.562 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -4.936 1.889 -2.589 1.00 0.00 H new ATOM 0 HE ARG A 43 -7.036 0.121 -1.769 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -5.865 1.906 -4.580 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -7.475 2.078 -5.287 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -9.102 0.348 -2.682 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -9.299 1.200 -4.217 1.00 0.00 H new ATOM 659 N CYS A 44 -1.206 -1.384 -0.893 1.00 0.00 N ATOM 660 CA CYS A 44 -0.630 -2.191 0.177 1.00 0.00 C ATOM 661 C CYS A 44 -1.423 -3.480 0.373 1.00 0.00 C ATOM 662 O CYS A 44 -2.557 -3.601 -0.090 1.00 0.00 O ATOM 663 CB CYS A 44 -0.596 -1.396 1.482 1.00 0.00 C ATOM 664 SG CYS A 44 -2.235 -1.123 2.230 1.00 0.00 S ATOM 0 H CYS A 44 -1.245 -0.385 -0.693 1.00 0.00 H new ATOM 0 HA CYS A 44 0.389 -2.452 -0.107 1.00 0.00 H new ATOM 0 HB2 CYS A 44 0.036 -1.921 2.199 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -0.129 -0.429 1.294 1.00 0.00 H new ATOM 0 HG CYS A 44 -2.246 0.022 2.845 1.00 0.00 H new ATOM 669 N LYS A 45 -0.819 -4.441 1.064 1.00 0.00 N ATOM 670 CA LYS A 45 -1.467 -5.720 1.324 1.00 0.00 C ATOM 671 C LYS A 45 -2.628 -5.553 2.299 1.00 0.00 C ATOM 672 O LYS A 45 -3.378 -6.496 2.555 1.00 0.00 O ATOM 673 CB LYS A 45 -0.456 -6.723 1.884 1.00 0.00 C ATOM 674 CG LYS A 45 0.984 -6.399 1.528 1.00 0.00 C ATOM 675 CD LYS A 45 1.865 -7.636 1.587 1.00 0.00 C ATOM 676 CE LYS A 45 1.714 -8.490 0.337 1.00 0.00 C ATOM 677 NZ LYS A 45 2.475 -9.765 0.441 1.00 0.00 N ATOM 0 H LYS A 45 0.120 -4.357 1.454 1.00 0.00 H new ATOM 0 HA LYS A 45 -1.860 -6.099 0.380 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -0.554 -6.757 2.969 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -0.699 -7.718 1.510 1.00 0.00 H new ATOM 0 HG2 LYS A 45 1.024 -5.970 0.527 1.00 0.00 H new ATOM 0 HG3 LYS A 45 1.368 -5.644 2.214 1.00 0.00 H new ATOM 0 HD2 LYS A 45 2.907 -7.336 1.700 1.00 0.00 H new ATOM 0 HD3 LYS A 45 1.606 -8.227 2.466 1.00 0.00 H new ATOM 0 HE2 LYS A 45 0.659 -8.709 0.172 1.00 0.00 H new ATOM 0 HE3 LYS A 45 2.062 -7.929 -0.530 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 2.346 -10.318 -0.430 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 3.485 -9.557 0.573 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 2.126 -10.312 1.253 1.00 0.00 H new ATOM 691 N VAL A 46 -2.771 -4.349 2.841 1.00 0.00 N ATOM 692 CA VAL A 46 -3.843 -4.057 3.786 1.00 0.00 C ATOM 693 C VAL A 46 -5.027 -3.398 3.088 1.00 0.00 C ATOM 694 O VAL A 46 -6.142 -3.386 3.612 1.00 0.00 O ATOM 695 CB VAL A 46 -3.354 -3.139 4.923 1.00 0.00 C ATOM 696 CG1 VAL A 46 -4.307 -3.201 6.107 1.00 0.00 C ATOM 697 CG2 VAL A 46 -1.943 -3.517 5.343 1.00 0.00 C ATOM 0 H VAL A 46 -2.158 -3.559 2.642 1.00 0.00 H new ATOM 0 HA VAL A 46 -4.160 -5.010 4.210 1.00 0.00 H new ATOM 0 HB VAL A 46 -3.336 -2.113 4.556 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -3.945 -2.546 6.900 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -5.299 -2.877 5.793 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -4.361 -4.225 6.478 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -1.614 -2.858 6.147 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -1.932 -4.549 5.692 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -1.270 -3.415 4.492 1.00 0.00 H new ATOM 707 N CYS A 47 -4.779 -2.852 1.903 1.00 0.00 N ATOM 708 CA CYS A 47 -5.826 -2.191 1.132 1.00 0.00 C ATOM 709 C CYS A 47 -6.253 -3.051 -0.054 1.00 0.00 C ATOM 710 O CYS A 47 -7.413 -3.030 -0.463 1.00 0.00 O ATOM 711 CB CYS A 47 -5.338 -0.828 0.637 1.00 0.00 C ATOM 712 SG CYS A 47 -5.268 0.452 1.931 1.00 0.00 S ATOM 0 H CYS A 47 -3.863 -2.854 1.455 1.00 0.00 H new ATOM 0 HA CYS A 47 -6.688 -2.048 1.784 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -4.345 -0.945 0.203 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -5.997 -0.486 -0.162 1.00 0.00 H new ATOM 0 HG CYS A 47 -4.113 0.406 2.525 1.00 0.00 H new ATOM 717 N ALA A 48 -5.307 -3.808 -0.600 1.00 0.00 N ATOM 718 CA ALA A 48 -5.587 -4.677 -1.737 1.00 0.00 C ATOM 719 C ALA A 48 -6.268 -5.966 -1.288 1.00 0.00 C ATOM 720 O ALA A 48 -7.135 -6.496 -1.982 1.00 0.00 O ATOM 721 CB ALA A 48 -4.301 -4.993 -2.489 1.00 0.00 C ATOM 0 H ALA A 48 -4.341 -3.837 -0.274 1.00 0.00 H new ATOM 0 HA ALA A 48 -6.267 -4.150 -2.406 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -4.525 -5.643 -3.335 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -3.854 -4.067 -2.850 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -3.603 -5.496 -1.820 1.00 0.00 H new ATOM 727 N LYS A 49 -5.870 -6.465 -0.123 1.00 0.00 N ATOM 728 CA LYS A 49 -6.442 -7.692 0.420 1.00 0.00 C ATOM 729 C LYS A 49 -6.943 -7.474 1.845 1.00 0.00 C ATOM 730 O LYS A 49 -6.182 -7.079 2.726 1.00 0.00 O ATOM 731 CB LYS A 49 -5.404 -8.816 0.399 1.00 0.00 C ATOM 732 CG LYS A 49 -5.890 -10.105 1.040 1.00 0.00 C ATOM 733 CD LYS A 49 -5.264 -11.323 0.385 1.00 0.00 C ATOM 734 CE LYS A 49 -3.746 -11.276 0.452 1.00 0.00 C ATOM 735 NZ LYS A 49 -3.178 -12.499 1.083 1.00 0.00 N ATOM 0 H LYS A 49 -5.153 -6.039 0.464 1.00 0.00 H new ATOM 0 HA LYS A 49 -7.289 -7.977 -0.205 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -5.121 -9.018 -0.634 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -4.506 -8.479 0.916 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -5.648 -10.098 2.103 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -6.975 -10.165 0.960 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -5.623 -12.227 0.878 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -5.581 -11.380 -0.656 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -3.342 -11.166 -0.554 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -3.435 -10.398 1.018 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -2.141 -12.426 1.109 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -3.543 -12.591 2.052 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -3.453 -13.335 0.529 1.00 0.00 H new