USER MOD reduce.3.24.130724 H: found=0, std=0, add=170, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 140 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 3 GLN : amide:sc= 0.0324 K(o=0.032,f=-4.9!) USER MOD Single : A 5 GLN : amide:sc=-0.00305 X(o=-0.003,f=0) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= 1.57 K(o=1.6,f=-9.6!) USER MOD Single : A 12 GLN : amide:sc= 0.995 K(o=0.99,f=0) USER MOD Single : A 13 TYR OH : rot -161:sc= 1.14 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 30:sc= 0.6 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 71:sc= 1.07 USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 28 N GLN A 3 -1.280 3.844 7.989 1.00 0.00 N ATOM 29 CA GLN A 3 -0.445 2.675 7.709 1.00 0.00 C ATOM 30 C GLN A 3 0.739 3.106 6.844 1.00 0.00 C ATOM 31 O GLN A 3 1.867 2.651 7.031 1.00 0.00 O ATOM 32 CB GLN A 3 -1.218 1.601 6.942 1.00 0.00 C ATOM 33 CG GLN A 3 -2.323 0.944 7.768 1.00 0.00 C ATOM 34 CD GLN A 3 -2.958 -0.199 7.080 1.00 0.00 C ATOM 35 OE1 GLN A 3 -2.638 -0.594 5.960 1.00 0.00 O ATOM 36 NE2 GLN A 3 -3.874 -0.744 7.847 1.00 0.00 N ATOM 0 HA GLN A 3 -0.117 2.263 8.663 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -1.658 2.047 6.050 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -0.521 0.834 6.604 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -1.907 0.604 8.716 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -3.084 1.688 8.003 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -4.073 -0.346 8.765 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -4.386 -1.565 7.525 1.00 0.00 H new ATOM 43 N CYS A 4 0.426 3.964 5.871 1.00 0.00 N ATOM 44 CA CYS A 4 1.317 4.500 4.866 1.00 0.00 C ATOM 45 C CYS A 4 1.016 5.979 4.686 1.00 0.00 C ATOM 46 O CYS A 4 -0.020 6.470 5.137 1.00 0.00 O ATOM 47 CB CYS A 4 1.085 3.788 3.532 1.00 0.00 C ATOM 48 SG CYS A 4 -0.630 3.754 2.934 1.00 0.00 S ATOM 0 H CYS A 4 -0.524 4.321 5.766 1.00 0.00 H new ATOM 0 HA CYS A 4 2.350 4.354 5.182 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.703 4.269 2.774 1.00 0.00 H new ATOM 0 HB3 CYS A 4 1.437 2.760 3.625 1.00 0.00 H new ATOM 52 N GLN A 5 1.932 6.661 4.008 1.00 0.00 N ATOM 53 CA GLN A 5 1.796 7.998 3.460 1.00 0.00 C ATOM 54 C GLN A 5 1.585 7.902 1.943 1.00 0.00 C ATOM 55 O GLN A 5 0.810 8.669 1.379 1.00 0.00 O ATOM 56 CB GLN A 5 3.066 8.789 3.789 1.00 0.00 C ATOM 57 CG GLN A 5 2.759 10.289 3.802 1.00 0.00 C ATOM 58 CD GLN A 5 4.028 11.135 3.796 1.00 0.00 C ATOM 59 OE1 GLN A 5 4.171 12.047 2.990 1.00 0.00 O ATOM 60 NE2 GLN A 5 4.967 10.842 4.692 1.00 0.00 N ATOM 0 H GLN A 5 2.851 6.263 3.816 1.00 0.00 H new ATOM 0 HA GLN A 5 0.937 8.510 3.894 1.00 0.00 H new ATOM 0 HB2 GLN A 5 3.456 8.481 4.759 1.00 0.00 H new ATOM 0 HB3 GLN A 5 3.840 8.574 3.052 1.00 0.00 H new ATOM 0 HG2 GLN A 5 2.151 10.542 2.933 1.00 0.00 H new ATOM 0 HG3 GLN A 5 2.168 10.530 4.685 1.00 0.00 H new ATOM 0 HE21 GLN A 5 4.822 10.077 5.351 1.00 0.00 H new ATOM 0 HE22 GLN A 5 5.832 11.382 4.719 1.00 0.00 H new ATOM 67 N SER A 6 2.279 6.975 1.273 1.00 0.00 N ATOM 68 CA SER A 6 2.161 6.774 -0.164 1.00 0.00 C ATOM 69 C SER A 6 2.560 5.364 -0.541 1.00 0.00 C ATOM 70 O SER A 6 2.962 4.557 0.284 1.00 0.00 O ATOM 71 CB SER A 6 3.004 7.782 -0.957 1.00 0.00 C ATOM 72 OG SER A 6 4.240 8.046 -0.323 1.00 0.00 O ATOM 0 H SER A 6 2.941 6.342 1.722 1.00 0.00 H new ATOM 0 HA SER A 6 1.114 6.934 -0.423 1.00 0.00 H new ATOM 0 HB2 SER A 6 3.185 7.395 -1.960 1.00 0.00 H new ATOM 0 HB3 SER A 6 2.447 8.712 -1.070 1.00 0.00 H new ATOM 0 HG SER A 6 4.750 8.690 -0.857 1.00 0.00 H new ATOM 77 N VAL A 7 2.446 5.065 -1.828 1.00 0.00 N ATOM 78 CA VAL A 7 2.706 3.744 -2.349 1.00 0.00 C ATOM 79 C VAL A 7 4.104 3.229 -1.950 1.00 0.00 C ATOM 80 O VAL A 7 4.258 2.047 -1.654 1.00 0.00 O ATOM 81 CB VAL A 7 2.434 3.787 -3.859 1.00 0.00 C ATOM 82 CG1 VAL A 7 3.509 4.536 -4.650 1.00 0.00 C ATOM 83 CG2 VAL A 7 2.283 2.370 -4.379 1.00 0.00 C ATOM 0 H VAL A 7 2.168 5.742 -2.539 1.00 0.00 H new ATOM 0 HA VAL A 7 2.039 3.004 -1.907 1.00 0.00 H new ATOM 0 HB VAL A 7 1.510 4.347 -4.006 1.00 0.00 H new ATOM 0 HG11 VAL A 7 3.253 4.527 -5.710 1.00 0.00 H new ATOM 0 HG12 VAL A 7 3.567 5.566 -4.299 1.00 0.00 H new ATOM 0 HG13 VAL A 7 4.473 4.048 -4.505 1.00 0.00 H new ATOM 0 HG21 VAL A 7 2.090 2.395 -5.451 1.00 0.00 H new ATOM 0 HG22 VAL A 7 3.200 1.813 -4.188 1.00 0.00 H new ATOM 0 HG23 VAL A 7 1.450 1.883 -3.871 1.00 0.00 H new ATOM 93 N ARG A 8 5.100 4.125 -1.886 1.00 0.00 N ATOM 94 CA ARG A 8 6.433 3.872 -1.336 1.00 0.00 C ATOM 95 C ARG A 8 6.396 3.043 -0.044 1.00 0.00 C ATOM 96 O ARG A 8 7.196 2.123 0.128 1.00 0.00 O ATOM 97 CB ARG A 8 7.139 5.206 -1.038 1.00 0.00 C ATOM 98 CG ARG A 8 7.982 5.776 -2.185 1.00 0.00 C ATOM 99 CD ARG A 8 7.192 6.303 -3.389 1.00 0.00 C ATOM 100 NE ARG A 8 6.870 5.238 -4.356 1.00 0.00 N ATOM 101 CZ ARG A 8 6.670 5.422 -5.672 1.00 0.00 C ATOM 102 NH1 ARG A 8 6.648 6.653 -6.193 1.00 0.00 N ATOM 103 NH2 ARG A 8 6.488 4.358 -6.457 1.00 0.00 N ATOM 0 H ARG A 8 4.992 5.079 -2.229 1.00 0.00 H new ATOM 0 HA ARG A 8 6.976 3.301 -2.089 1.00 0.00 H new ATOM 0 HB2 ARG A 8 6.385 5.943 -0.763 1.00 0.00 H new ATOM 0 HB3 ARG A 8 7.783 5.070 -0.169 1.00 0.00 H new ATOM 0 HG2 ARG A 8 8.596 6.587 -1.793 1.00 0.00 H new ATOM 0 HG3 ARG A 8 8.664 4.999 -2.532 1.00 0.00 H new ATOM 0 HD2 ARG A 8 6.269 6.766 -3.041 1.00 0.00 H new ATOM 0 HD3 ARG A 8 7.770 7.081 -3.888 1.00 0.00 H new ATOM 0 HE ARG A 8 6.793 4.286 -3.998 1.00 0.00 H new ATOM 0 HH11 ARG A 8 6.784 7.464 -5.590 1.00 0.00 H new ATOM 0 HH12 ARG A 8 6.495 6.781 -7.193 1.00 0.00 H new ATOM 0 HH21 ARG A 8 6.502 3.420 -6.056 1.00 0.00 H new ATOM 0 HH22 ARG A 8 6.335 4.483 -7.458 1.00 0.00 H new ATOM 114 N ASP A 9 5.506 3.385 0.887 1.00 0.00 N ATOM 115 CA ASP A 9 5.355 2.683 2.144 1.00 0.00 C ATOM 116 C ASP A 9 4.961 1.245 1.842 1.00 0.00 C ATOM 117 O ASP A 9 5.651 0.301 2.236 1.00 0.00 O ATOM 118 CB ASP A 9 4.260 3.410 2.910 1.00 0.00 C ATOM 119 CG ASP A 9 4.696 4.788 3.364 1.00 0.00 C ATOM 120 OD1 ASP A 9 5.553 4.860 4.264 1.00 0.00 O ATOM 121 OD2 ASP A 9 4.127 5.753 2.809 1.00 0.00 O ATOM 0 H ASP A 9 4.864 4.170 0.780 1.00 0.00 H new ATOM 0 HA ASP A 9 6.271 2.665 2.734 1.00 0.00 H new ATOM 0 HB2 ASP A 9 3.376 3.500 2.279 1.00 0.00 H new ATOM 0 HB3 ASP A 9 3.972 2.818 3.778 1.00 0.00 H new ATOM 125 N CYS A 10 3.866 1.064 1.094 1.00 0.00 N ATOM 126 CA CYS A 10 3.452 -0.286 0.759 1.00 0.00 C ATOM 127 C CYS A 10 4.539 -1.054 0.027 1.00 0.00 C ATOM 128 O CYS A 10 4.650 -2.250 0.239 1.00 0.00 O ATOM 129 CB CYS A 10 2.107 -0.428 0.041 1.00 0.00 C ATOM 130 SG CYS A 10 1.074 -1.767 0.704 1.00 0.00 S ATOM 0 H CYS A 10 3.276 1.810 0.725 1.00 0.00 H new ATOM 0 HA CYS A 10 3.286 -0.737 1.737 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.562 0.513 0.117 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.286 -0.608 -1.019 1.00 0.00 H new ATOM 134 N GLN A 11 5.333 -0.411 -0.835 1.00 0.00 N ATOM 135 CA GLN A 11 6.402 -1.111 -1.547 1.00 0.00 C ATOM 136 C GLN A 11 7.376 -1.797 -0.577 1.00 0.00 C ATOM 137 O GLN A 11 8.037 -2.762 -0.951 1.00 0.00 O ATOM 138 CB GLN A 11 7.159 -0.158 -2.478 1.00 0.00 C ATOM 139 CG GLN A 11 6.317 0.263 -3.687 1.00 0.00 C ATOM 140 CD GLN A 11 7.057 1.295 -4.528 1.00 0.00 C ATOM 141 OE1 GLN A 11 6.676 2.464 -4.587 1.00 0.00 O ATOM 142 NE2 GLN A 11 8.129 0.882 -5.194 1.00 0.00 N ATOM 0 H GLN A 11 5.256 0.582 -1.054 1.00 0.00 H new ATOM 0 HA GLN A 11 5.931 -1.886 -2.152 1.00 0.00 H new ATOM 0 HB2 GLN A 11 7.459 0.729 -1.920 1.00 0.00 H new ATOM 0 HB3 GLN A 11 8.073 -0.641 -2.825 1.00 0.00 H new ATOM 0 HG2 GLN A 11 6.085 -0.611 -4.296 1.00 0.00 H new ATOM 0 HG3 GLN A 11 5.367 0.677 -3.348 1.00 0.00 H new ATOM 0 HE21 GLN A 11 8.426 -0.092 -5.130 1.00 0.00 H new ATOM 0 HE22 GLN A 11 8.656 1.539 -5.770 1.00 0.00 H new ATOM 149 N GLN A 12 7.484 -1.299 0.660 1.00 0.00 N ATOM 150 CA GLN A 12 8.286 -1.930 1.697 1.00 0.00 C ATOM 151 C GLN A 12 7.481 -3.044 2.374 1.00 0.00 C ATOM 152 O GLN A 12 8.002 -4.132 2.601 1.00 0.00 O ATOM 153 CB GLN A 12 8.757 -0.864 2.693 1.00 0.00 C ATOM 154 CG GLN A 12 9.711 0.131 2.015 1.00 0.00 C ATOM 155 CD GLN A 12 9.762 1.452 2.769 1.00 0.00 C ATOM 156 OE1 GLN A 12 10.570 1.633 3.672 1.00 0.00 O ATOM 157 NE2 GLN A 12 8.895 2.390 2.396 1.00 0.00 N ATOM 0 H GLN A 12 7.015 -0.446 0.964 1.00 0.00 H new ATOM 0 HA GLN A 12 9.171 -2.393 1.261 1.00 0.00 H new ATOM 0 HB2 GLN A 12 7.896 -0.332 3.097 1.00 0.00 H new ATOM 0 HB3 GLN A 12 9.260 -1.342 3.534 1.00 0.00 H new ATOM 0 HG2 GLN A 12 10.711 -0.299 1.963 1.00 0.00 H new ATOM 0 HG3 GLN A 12 9.386 0.308 0.990 1.00 0.00 H new ATOM 0 HE21 GLN A 12 8.236 2.204 1.640 1.00 0.00 H new ATOM 0 HE22 GLN A 12 8.889 3.295 2.866 1.00 0.00 H new ATOM 164 N TYR A 13 6.208 -2.787 2.693 1.00 0.00 N ATOM 165 CA TYR A 13 5.348 -3.771 3.350 1.00 0.00 C ATOM 166 C TYR A 13 4.994 -4.969 2.442 1.00 0.00 C ATOM 167 O TYR A 13 4.653 -6.034 2.952 1.00 0.00 O ATOM 168 CB TYR A 13 4.063 -3.099 3.859 1.00 0.00 C ATOM 169 CG TYR A 13 4.214 -2.016 4.922 1.00 0.00 C ATOM 170 CD1 TYR A 13 4.552 -2.365 6.243 1.00 0.00 C ATOM 171 CD2 TYR A 13 3.781 -0.702 4.658 1.00 0.00 C ATOM 172 CE1 TYR A 13 4.400 -1.429 7.287 1.00 0.00 C ATOM 173 CE2 TYR A 13 3.631 0.229 5.694 1.00 0.00 C ATOM 174 CZ TYR A 13 3.905 -0.142 7.016 1.00 0.00 C ATOM 175 OH TYR A 13 3.609 0.717 8.032 1.00 0.00 O ATOM 0 H TYR A 13 5.749 -1.896 2.504 1.00 0.00 H new ATOM 0 HA TYR A 13 5.916 -4.169 4.191 1.00 0.00 H new ATOM 0 HB2 TYR A 13 3.549 -2.662 3.003 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.412 -3.876 4.259 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.929 -3.354 6.458 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.561 -0.408 3.642 1.00 0.00 H new ATOM 0 HE1 TYR A 13 4.665 -1.702 8.298 1.00 0.00 H new ATOM 0 HE2 TYR A 13 3.304 1.234 5.473 1.00 0.00 H new ATOM 0 HH TYR A 13 3.010 1.419 7.703 1.00 0.00 H new ATOM 184 N CYS A 14 5.016 -4.798 1.116 1.00 0.00 N ATOM 185 CA CYS A 14 4.431 -5.700 0.126 1.00 0.00 C ATOM 186 C CYS A 14 5.225 -5.605 -1.169 1.00 0.00 C ATOM 187 O CYS A 14 5.574 -4.510 -1.599 1.00 0.00 O ATOM 188 CB CYS A 14 2.976 -5.295 -0.166 1.00 0.00 C ATOM 189 SG CYS A 14 1.811 -5.856 1.103 1.00 0.00 S ATOM 0 H CYS A 14 5.464 -3.988 0.687 1.00 0.00 H new ATOM 0 HA CYS A 14 4.457 -6.717 0.518 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.917 -4.210 -0.250 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.678 -5.706 -1.131 1.00 0.00 H new ATOM 193 N LEU A 15 5.465 -6.746 -1.822 1.00 0.00 N ATOM 194 CA LEU A 15 6.159 -6.786 -3.103 1.00 0.00 C ATOM 195 C LEU A 15 5.328 -6.050 -4.163 1.00 0.00 C ATOM 196 O LEU A 15 5.857 -5.213 -4.891 1.00 0.00 O ATOM 197 CB LEU A 15 6.442 -8.249 -3.490 1.00 0.00 C ATOM 198 CG LEU A 15 7.683 -8.482 -4.375 1.00 0.00 C ATOM 199 CD1 LEU A 15 7.676 -7.664 -5.670 1.00 0.00 C ATOM 200 CD2 LEU A 15 8.990 -8.236 -3.609 1.00 0.00 C ATOM 0 H LEU A 15 5.183 -7.663 -1.475 1.00 0.00 H new ATOM 0 HA LEU A 15 7.119 -6.275 -3.030 1.00 0.00 H new ATOM 0 HB2 LEU A 15 6.557 -8.831 -2.576 1.00 0.00 H new ATOM 0 HB3 LEU A 15 5.569 -8.643 -4.011 1.00 0.00 H new ATOM 0 HG LEU A 15 7.631 -9.533 -4.658 1.00 0.00 H new ATOM 0 HD11 LEU A 15 8.579 -7.879 -6.241 1.00 0.00 H new ATOM 0 HD12 LEU A 15 6.800 -7.928 -6.263 1.00 0.00 H new ATOM 0 HD13 LEU A 15 7.644 -6.601 -5.429 1.00 0.00 H new ATOM 0 HD21 LEU A 15 9.838 -8.412 -4.271 1.00 0.00 H new ATOM 0 HD22 LEU A 15 9.015 -7.206 -3.253 1.00 0.00 H new ATOM 0 HD23 LEU A 15 9.047 -8.915 -2.758 1.00 0.00 H new ATOM 211 N THR A 16 4.023 -6.347 -4.227 1.00 0.00 N ATOM 212 CA THR A 16 3.125 -5.811 -5.249 1.00 0.00 C ATOM 213 C THR A 16 1.901 -5.118 -4.638 1.00 0.00 C ATOM 214 O THR A 16 0.800 -5.677 -4.626 1.00 0.00 O ATOM 215 CB THR A 16 2.714 -6.940 -6.207 1.00 0.00 C ATOM 216 OG1 THR A 16 3.851 -7.703 -6.568 1.00 0.00 O ATOM 217 CG2 THR A 16 2.091 -6.349 -7.474 1.00 0.00 C ATOM 0 H THR A 16 3.561 -6.971 -3.565 1.00 0.00 H new ATOM 0 HA THR A 16 3.659 -5.043 -5.809 1.00 0.00 H new ATOM 0 HB THR A 16 1.987 -7.578 -5.704 1.00 0.00 H new ATOM 0 HG1 THR A 16 3.582 -8.422 -7.177 1.00 0.00 H new ATOM 0 HG21 THR A 16 1.802 -7.156 -8.148 1.00 0.00 H new ATOM 0 HG22 THR A 16 1.210 -5.766 -7.208 1.00 0.00 H new ATOM 0 HG23 THR A 16 2.817 -5.704 -7.970 1.00 0.00 H new ATOM 225 N PRO A 17 2.061 -3.896 -4.115 1.00 0.00 N ATOM 226 CA PRO A 17 0.952 -3.167 -3.569 1.00 0.00 C ATOM 227 C PRO A 17 -0.099 -2.792 -4.609 1.00 0.00 C ATOM 228 O PRO A 17 0.202 -2.668 -5.794 1.00 0.00 O ATOM 229 CB PRO A 17 1.533 -1.985 -2.799 1.00 0.00 C ATOM 230 CG PRO A 17 3.030 -2.008 -3.039 1.00 0.00 C ATOM 231 CD PRO A 17 3.233 -3.437 -3.421 1.00 0.00 C ATOM 0 HA PRO A 17 0.382 -3.796 -2.885 1.00 0.00 H new ATOM 0 HB2 PRO A 17 1.099 -1.046 -3.144 1.00 0.00 H new ATOM 0 HB3 PRO A 17 1.309 -2.067 -1.735 1.00 0.00 H new ATOM 0 HG2 PRO A 17 3.332 -1.322 -3.831 1.00 0.00 H new ATOM 0 HG3 PRO A 17 3.595 -1.735 -2.148 1.00 0.00 H new ATOM 0 HD2 PRO A 17 4.113 -3.538 -4.056 1.00 0.00 H new ATOM 0 HD3 PRO A 17 3.410 -4.045 -2.533 1.00 0.00 H new ATOM 236 N ASP A 18 -1.335 -2.628 -4.140 1.00 0.00 N ATOM 237 CA ASP A 18 -2.466 -2.164 -4.922 1.00 0.00 C ATOM 238 C ASP A 18 -2.469 -0.639 -4.837 1.00 0.00 C ATOM 239 O ASP A 18 -2.332 0.051 -5.846 1.00 0.00 O ATOM 240 CB ASP A 18 -3.763 -2.777 -4.359 1.00 0.00 C ATOM 241 CG ASP A 18 -4.875 -2.905 -5.387 1.00 0.00 C ATOM 242 OD1 ASP A 18 -4.759 -2.324 -6.485 1.00 0.00 O ATOM 243 OD2 ASP A 18 -5.922 -3.490 -5.034 1.00 0.00 O ATOM 0 H ASP A 18 -1.579 -2.823 -3.169 1.00 0.00 H new ATOM 0 HA ASP A 18 -2.396 -2.470 -5.966 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -3.541 -3.764 -3.952 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -4.115 -2.162 -3.531 1.00 0.00 H new ATOM 247 N ARG A 19 -2.596 -0.094 -3.618 1.00 0.00 N ATOM 248 CA ARG A 19 -2.543 1.336 -3.383 1.00 0.00 C ATOM 249 C ARG A 19 -2.197 1.609 -1.923 1.00 0.00 C ATOM 250 O ARG A 19 -2.641 0.887 -1.038 1.00 0.00 O ATOM 251 CB ARG A 19 -3.902 1.985 -3.690 1.00 0.00 C ATOM 252 CG ARG A 19 -5.104 1.068 -3.513 1.00 0.00 C ATOM 253 CD ARG A 19 -6.441 1.629 -4.033 1.00 0.00 C ATOM 254 NE ARG A 19 -7.413 0.533 -4.195 1.00 0.00 N ATOM 255 CZ ARG A 19 -7.220 -0.499 -5.035 1.00 0.00 C ATOM 256 NH1 ARG A 19 -6.402 -0.348 -6.080 1.00 0.00 N ATOM 257 NH2 ARG A 19 -7.782 -1.682 -4.777 1.00 0.00 N ATOM 0 H ARG A 19 -2.739 -0.645 -2.771 1.00 0.00 H new ATOM 0 HA ARG A 19 -1.781 1.759 -4.037 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -4.028 2.854 -3.044 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -3.890 2.351 -4.717 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -4.901 0.127 -4.023 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -5.213 0.839 -2.453 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -6.830 2.372 -3.337 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -6.287 2.135 -4.986 1.00 0.00 H new ATOM 0 HE ARG A 19 -8.271 0.559 -3.645 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -5.931 0.544 -6.234 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -6.248 -1.124 -6.724 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -8.357 -1.802 -3.943 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -7.636 -2.466 -5.414 1.00 0.00 H new ATOM 268 N CYS A 20 -1.525 2.731 -1.673 1.00 0.00 N ATOM 269 CA CYS A 20 -1.714 3.437 -0.413 1.00 0.00 C ATOM 270 C CYS A 20 -2.977 4.274 -0.596 1.00 0.00 C ATOM 271 O CYS A 20 -3.017 5.127 -1.482 1.00 0.00 O ATOM 272 CB CYS A 20 -0.511 4.317 -0.083 1.00 0.00 C ATOM 273 SG CYS A 20 -0.739 5.228 1.466 1.00 0.00 S ATOM 0 H CYS A 20 -0.858 3.162 -2.313 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.812 2.742 0.421 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.382 3.697 -0.010 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.344 5.022 -0.897 1.00 0.00 H new ATOM 277 N SER A 21 -4.055 3.964 0.125 1.00 0.00 N ATOM 278 CA SER A 21 -5.363 4.551 -0.104 1.00 0.00 C ATOM 279 C SER A 21 -6.206 4.358 1.151 1.00 0.00 C ATOM 280 O SER A 21 -6.063 3.344 1.820 1.00 0.00 O ATOM 281 CB SER A 21 -5.988 3.886 -1.337 1.00 0.00 C ATOM 282 OG SER A 21 -5.575 4.602 -2.484 1.00 0.00 O ATOM 0 H SER A 21 -4.038 3.291 0.891 1.00 0.00 H new ATOM 0 HA SER A 21 -5.297 5.621 -0.301 1.00 0.00 H new ATOM 0 HB2 SER A 21 -5.675 2.844 -1.406 1.00 0.00 H new ATOM 0 HB3 SER A 21 -7.075 3.888 -1.259 1.00 0.00 H new ATOM 0 HG SER A 21 -4.689 4.991 -2.326 1.00 0.00 H new ATOM 287 N TYR A 22 -7.045 5.338 1.510 1.00 0.00 N ATOM 288 CA TYR A 22 -7.797 5.337 2.766 1.00 0.00 C ATOM 289 C TYR A 22 -6.876 5.047 3.963 1.00 0.00 C ATOM 290 O TYR A 22 -7.204 4.241 4.832 1.00 0.00 O ATOM 291 CB TYR A 22 -8.972 4.347 2.695 1.00 0.00 C ATOM 292 CG TYR A 22 -9.964 4.619 1.582 1.00 0.00 C ATOM 293 CD1 TYR A 22 -11.021 5.524 1.794 1.00 0.00 C ATOM 294 CD2 TYR A 22 -9.859 3.944 0.351 1.00 0.00 C ATOM 295 CE1 TYR A 22 -11.975 5.742 0.784 1.00 0.00 C ATOM 296 CE2 TYR A 22 -10.809 4.169 -0.661 1.00 0.00 C ATOM 297 CZ TYR A 22 -11.871 5.062 -0.440 1.00 0.00 C ATOM 298 OH TYR A 22 -12.807 5.272 -1.408 1.00 0.00 O ATOM 0 H TYR A 22 -7.221 6.159 0.931 1.00 0.00 H new ATOM 0 HA TYR A 22 -8.214 6.333 2.917 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -8.574 3.340 2.570 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -9.502 4.364 3.647 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -11.099 6.051 2.733 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -9.047 3.252 0.184 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -12.788 6.433 0.950 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -10.722 3.656 -1.607 1.00 0.00 H new ATOM 0 HH TYR A 22 -12.592 4.728 -2.194 1.00 0.00 H new ATOM 307 N GLY A 23 -5.693 5.670 3.978 1.00 0.00 N ATOM 308 CA GLY A 23 -4.689 5.489 5.023 1.00 0.00 C ATOM 309 C GLY A 23 -4.248 4.031 5.219 1.00 0.00 C ATOM 310 O GLY A 23 -3.644 3.694 6.241 1.00 0.00 O ATOM 0 H GLY A 23 -5.405 6.324 3.251 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -3.815 6.093 4.781 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.087 5.867 5.965 1.00 0.00 H new ATOM 314 N THR A 24 -4.537 3.173 4.239 1.00 0.00 N ATOM 315 CA THR A 24 -4.348 1.738 4.276 1.00 0.00 C ATOM 316 C THR A 24 -3.455 1.373 3.096 1.00 0.00 C ATOM 317 O THR A 24 -3.684 1.857 1.988 1.00 0.00 O ATOM 318 CB THR A 24 -5.722 1.057 4.180 1.00 0.00 C ATOM 319 OG1 THR A 24 -6.566 1.538 5.209 1.00 0.00 O ATOM 320 CG2 THR A 24 -5.637 -0.467 4.301 1.00 0.00 C ATOM 0 H THR A 24 -4.931 3.488 3.352 1.00 0.00 H new ATOM 0 HA THR A 24 -3.877 1.407 5.202 1.00 0.00 H new ATOM 0 HB THR A 24 -6.123 1.298 3.195 1.00 0.00 H new ATOM 0 HG1 THR A 24 -6.821 2.465 5.017 1.00 0.00 H new ATOM 0 HG21 THR A 24 -6.637 -0.894 4.226 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.013 -0.861 3.499 1.00 0.00 H new ATOM 0 HG23 THR A 24 -5.201 -0.732 5.264 1.00 0.00 H new ATOM 328 N CYS A 25 -2.429 0.548 3.314 1.00 0.00 N ATOM 329 CA CYS A 25 -1.590 0.074 2.221 1.00 0.00 C ATOM 330 C CYS A 25 -2.194 -1.240 1.706 1.00 0.00 C ATOM 331 O CYS A 25 -1.927 -2.336 2.190 1.00 0.00 O ATOM 332 CB CYS A 25 -0.095 0.138 2.590 1.00 0.00 C ATOM 333 SG CYS A 25 0.863 -1.366 2.718 1.00 0.00 S ATOM 0 H CYS A 25 -2.163 0.198 4.234 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.591 0.727 1.348 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.394 0.771 1.850 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.020 0.652 3.548 1.00 0.00 H new ATOM 337 N TYR A 26 -3.122 -1.096 0.757 1.00 0.00 N ATOM 338 CA TYR A 26 -3.784 -2.191 0.069 1.00 0.00 C ATOM 339 C TYR A 26 -2.741 -2.926 -0.760 1.00 0.00 C ATOM 340 O TYR A 26 -2.010 -2.262 -1.496 1.00 0.00 O ATOM 341 CB TYR A 26 -4.842 -1.607 -0.878 1.00 0.00 C ATOM 342 CG TYR A 26 -6.120 -1.153 -0.203 1.00 0.00 C ATOM 343 CD1 TYR A 26 -7.192 -2.056 -0.072 1.00 0.00 C ATOM 344 CD2 TYR A 26 -6.265 0.173 0.245 1.00 0.00 C ATOM 345 CE1 TYR A 26 -8.410 -1.631 0.483 1.00 0.00 C ATOM 346 CE2 TYR A 26 -7.490 0.597 0.789 1.00 0.00 C ATOM 347 CZ TYR A 26 -8.557 -0.307 0.924 1.00 0.00 C ATOM 348 OH TYR A 26 -9.743 0.105 1.452 1.00 0.00 O ATOM 0 H TYR A 26 -3.439 -0.180 0.440 1.00 0.00 H new ATOM 0 HA TYR A 26 -4.253 -2.867 0.784 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -4.407 -0.759 -1.407 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -5.091 -2.357 -1.628 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -7.077 -3.079 -0.399 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -5.438 0.863 0.171 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -9.234 -2.324 0.570 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -7.611 1.623 1.105 1.00 0.00 H new ATOM 0 HH TYR A 26 -9.677 1.048 1.709 1.00 0.00 H new ATOM 357 N CYS A 27 -2.689 -4.264 -0.679 1.00 0.00 N ATOM 358 CA CYS A 27 -1.756 -5.076 -1.453 1.00 0.00 C ATOM 359 C CYS A 27 -2.493 -5.960 -2.444 1.00 0.00 C ATOM 360 O CYS A 27 -3.495 -6.574 -2.077 1.00 0.00 O ATOM 361 CB CYS A 27 -0.796 -5.875 -0.568 1.00 0.00 C ATOM 362 SG CYS A 27 0.050 -4.860 0.655 1.00 0.00 S ATOM 0 H CYS A 27 -3.299 -4.810 -0.070 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.132 -4.389 -2.025 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.352 -6.661 -0.057 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.055 -6.367 -1.198 1.00 0.00 H new