USER MOD reduce.3.24.130724 H: found=0, std=0, add=280, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 280 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 5 GLN : amide:sc= 1 K(o=1.6,f=-2.1) USER MOD Set 1.2: A 15 GLN :FLIP amide:sc= -0.254 F(o=0.25,f=1.6) USER MOD Set 1.3: A 19 TYR OH : rot 43:sc= 0.811 USER MOD Single : A 8 THR OG1 : rot 173:sc= -0.713 USER MOD Single : A 9 SER OG : rot 75:sc= 0.347 USER MOD Single : A 12 SER OG : rot 180:sc= 0.655 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN :FLIP amide:sc= -0.326 F(o=-4.5!,f=-0.33) USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 5 HIS : no HE2:sc= -0.88 K(o=-0.88,f=-4.9!) USER MOD Single : B 9 SER OG : rot -87:sc= 1.14 USER MOD Single : B 10 HIS : no HE2:sc= 0.112 K(o=0.11,f=-0.5) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 0.990 -8.709 2.364 1.00 0.00 N ATOM 11 CA ILE A 2 1.230 -7.304 1.908 1.00 0.00 C ATOM 12 C ILE A 2 2.670 -6.806 1.628 1.00 0.00 C ATOM 13 O ILE A 2 2.967 -6.228 0.602 1.00 0.00 O ATOM 14 CB ILE A 2 0.536 -6.400 2.984 1.00 0.00 C ATOM 15 CG1 ILE A 2 1.225 -6.660 4.366 1.00 0.00 C ATOM 16 CG2 ILE A 2 -0.985 -6.783 3.060 1.00 0.00 C ATOM 17 CD1 ILE A 2 0.532 -5.914 5.503 1.00 0.00 C ATOM 0 HA ILE A 2 0.823 -7.253 0.898 1.00 0.00 H new ATOM 0 HB ILE A 2 0.628 -5.346 2.723 1.00 0.00 H new ATOM 0 HG12 ILE A 2 1.219 -7.729 4.578 1.00 0.00 H new ATOM 0 HG13 ILE A 2 2.269 -6.351 4.314 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -1.480 -6.161 3.806 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -1.450 -6.623 2.087 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -1.083 -7.832 3.340 1.00 0.00 H new ATOM 0 HD11 ILE A 2 1.044 -6.124 6.442 1.00 0.00 H new ATOM 0 HD12 ILE A 2 0.561 -4.842 5.306 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -0.505 -6.242 5.574 1.00 0.00 H new ATOM 29 N VAL A 3 3.523 -7.075 2.572 1.00 0.00 N ATOM 30 CA VAL A 3 4.957 -6.670 2.514 1.00 0.00 C ATOM 31 C VAL A 3 5.780 -7.275 1.378 1.00 0.00 C ATOM 32 O VAL A 3 6.771 -6.685 0.993 1.00 0.00 O ATOM 33 CB VAL A 3 5.572 -7.009 3.914 1.00 0.00 C ATOM 34 CG1 VAL A 3 5.553 -8.535 4.183 1.00 0.00 C ATOM 35 CG2 VAL A 3 7.026 -6.459 4.034 1.00 0.00 C ATOM 0 H VAL A 3 3.274 -7.582 3.421 1.00 0.00 H new ATOM 0 HA VAL A 3 4.993 -5.605 2.286 1.00 0.00 H new ATOM 0 HB VAL A 3 4.954 -6.522 4.668 1.00 0.00 H new ATOM 0 HG11 VAL A 3 5.987 -8.737 5.162 1.00 0.00 H new ATOM 0 HG12 VAL A 3 4.525 -8.896 4.160 1.00 0.00 H new ATOM 0 HG13 VAL A 3 6.134 -9.047 3.416 1.00 0.00 H new ATOM 0 HG21 VAL A 3 7.429 -6.708 5.015 1.00 0.00 H new ATOM 0 HG22 VAL A 3 7.650 -6.908 3.261 1.00 0.00 H new ATOM 0 HG23 VAL A 3 7.017 -5.376 3.910 1.00 0.00 H new ATOM 45 N GLU A 4 5.379 -8.404 0.849 1.00 0.00 N ATOM 46 CA GLU A 4 6.206 -8.976 -0.252 1.00 0.00 C ATOM 47 C GLU A 4 5.718 -8.603 -1.638 1.00 0.00 C ATOM 48 O GLU A 4 6.192 -9.137 -2.622 1.00 0.00 O ATOM 49 CB GLU A 4 6.237 -10.509 -0.086 1.00 0.00 C ATOM 50 CG GLU A 4 4.900 -11.146 -0.533 1.00 0.00 C ATOM 51 CD GLU A 4 4.859 -12.632 -0.140 1.00 0.00 C ATOM 52 OE1 GLU A 4 5.783 -13.338 -0.513 1.00 0.00 O ATOM 53 OE2 GLU A 4 3.891 -12.974 0.521 1.00 0.00 O ATOM 0 H GLU A 4 4.550 -8.934 1.118 1.00 0.00 H new ATOM 0 HA GLU A 4 7.206 -8.550 -0.172 1.00 0.00 H new ATOM 0 HB2 GLU A 4 7.056 -10.925 -0.674 1.00 0.00 H new ATOM 0 HB3 GLU A 4 6.433 -10.761 0.956 1.00 0.00 H new ATOM 0 HG2 GLU A 4 4.066 -10.618 -0.072 1.00 0.00 H new ATOM 0 HG3 GLU A 4 4.784 -11.045 -1.612 1.00 0.00 H new ATOM 60 N GLN A 5 4.782 -7.697 -1.683 1.00 0.00 N ATOM 61 CA GLN A 5 4.266 -7.272 -3.015 1.00 0.00 C ATOM 62 C GLN A 5 4.799 -5.854 -3.233 1.00 0.00 C ATOM 63 O GLN A 5 5.266 -5.506 -4.301 1.00 0.00 O ATOM 64 CB GLN A 5 2.725 -7.304 -2.987 1.00 0.00 C ATOM 65 CG GLN A 5 2.204 -6.930 -4.389 1.00 0.00 C ATOM 66 CD GLN A 5 0.678 -7.019 -4.447 1.00 0.00 C ATOM 67 OE1 GLN A 5 -0.043 -6.156 -3.984 1.00 0.00 O ATOM 68 NE2 GLN A 5 0.158 -8.070 -5.019 1.00 0.00 N ATOM 0 H GLN A 5 4.359 -7.240 -0.875 1.00 0.00 H new ATOM 0 HA GLN A 5 4.587 -7.926 -3.826 1.00 0.00 H new ATOM 0 HB2 GLN A 5 2.372 -8.295 -2.703 1.00 0.00 H new ATOM 0 HB3 GLN A 5 2.345 -6.605 -2.242 1.00 0.00 H new ATOM 0 HG2 GLN A 5 2.523 -5.919 -4.642 1.00 0.00 H new ATOM 0 HG3 GLN A 5 2.640 -7.597 -5.133 1.00 0.00 H new ATOM 0 HE21 GLN A 5 0.765 -8.792 -5.407 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -0.855 -8.169 -5.079 1.00 0.00 H new ATOM 77 N CYS A 6 4.704 -5.082 -2.183 1.00 0.00 N ATOM 78 CA CYS A 6 5.175 -3.668 -2.221 1.00 0.00 C ATOM 79 C CYS A 6 6.587 -3.409 -1.659 1.00 0.00 C ATOM 80 O CYS A 6 7.025 -2.279 -1.747 1.00 0.00 O ATOM 81 CB CYS A 6 4.196 -2.816 -1.443 1.00 0.00 C ATOM 82 SG CYS A 6 2.432 -3.069 -1.735 1.00 0.00 S ATOM 0 H CYS A 6 4.314 -5.377 -1.288 1.00 0.00 H new ATOM 0 HA CYS A 6 5.230 -3.414 -3.279 1.00 0.00 H new ATOM 0 HB2 CYS A 6 4.385 -2.976 -0.381 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.423 -1.771 -1.653 1.00 0.00 H new ATOM 87 N CYS A 7 7.284 -4.382 -1.111 1.00 0.00 N ATOM 88 CA CYS A 7 8.652 -4.094 -0.574 1.00 0.00 C ATOM 89 C CYS A 7 9.560 -5.164 -1.137 1.00 0.00 C ATOM 90 O CYS A 7 10.733 -4.933 -1.332 1.00 0.00 O ATOM 91 CB CYS A 7 8.624 -4.099 0.966 1.00 0.00 C ATOM 92 SG CYS A 7 10.264 -4.012 1.728 1.00 0.00 S ATOM 0 H CYS A 7 6.969 -5.347 -1.014 1.00 0.00 H new ATOM 0 HA CYS A 7 9.013 -3.108 -0.867 1.00 0.00 H new ATOM 0 HB2 CYS A 7 8.028 -3.255 1.312 1.00 0.00 H new ATOM 0 HB3 CYS A 7 8.123 -5.004 1.308 1.00 0.00 H new ATOM 97 N THR A 8 8.994 -6.317 -1.388 1.00 0.00 N ATOM 98 CA THR A 8 9.791 -7.437 -1.960 1.00 0.00 C ATOM 99 C THR A 8 9.399 -7.339 -3.450 1.00 0.00 C ATOM 100 O THR A 8 9.036 -8.313 -4.079 1.00 0.00 O ATOM 101 CB THR A 8 9.327 -8.770 -1.389 1.00 0.00 C ATOM 102 OG1 THR A 8 9.421 -8.638 0.025 1.00 0.00 O ATOM 103 CG2 THR A 8 10.325 -9.848 -1.751 1.00 0.00 C ATOM 0 H THR A 8 8.011 -6.529 -1.220 1.00 0.00 H new ATOM 0 HA THR A 8 10.861 -7.379 -1.759 1.00 0.00 H new ATOM 0 HB THR A 8 8.331 -9.017 -1.756 1.00 0.00 H new ATOM 0 HG1 THR A 8 9.028 -9.427 0.454 1.00 0.00 H new ATOM 0 HG21 THR A 8 9.994 -10.803 -1.343 1.00 0.00 H new ATOM 0 HG22 THR A 8 10.401 -9.924 -2.836 1.00 0.00 H new ATOM 0 HG23 THR A 8 11.301 -9.595 -1.336 1.00 0.00 H new ATOM 111 N SER A 9 9.522 -6.117 -3.914 1.00 0.00 N ATOM 112 CA SER A 9 9.218 -5.636 -5.303 1.00 0.00 C ATOM 113 C SER A 9 8.351 -4.393 -5.066 1.00 0.00 C ATOM 114 O SER A 9 8.171 -3.970 -3.939 1.00 0.00 O ATOM 115 CB SER A 9 8.378 -6.655 -6.141 1.00 0.00 C ATOM 116 OG SER A 9 7.215 -6.942 -5.375 1.00 0.00 O ATOM 0 H SER A 9 9.856 -5.360 -3.318 1.00 0.00 H new ATOM 0 HA SER A 9 10.140 -5.470 -5.860 1.00 0.00 H new ATOM 0 HB2 SER A 9 8.111 -6.234 -7.110 1.00 0.00 H new ATOM 0 HB3 SER A 9 8.949 -7.563 -6.335 1.00 0.00 H new ATOM 0 HG SER A 9 6.596 -6.184 -5.423 1.00 0.00 H new ATOM 122 N ILE A 10 7.845 -3.841 -6.133 1.00 0.00 N ATOM 123 CA ILE A 10 6.982 -2.641 -6.022 1.00 0.00 C ATOM 124 C ILE A 10 5.597 -3.183 -6.390 1.00 0.00 C ATOM 125 O ILE A 10 5.459 -4.076 -7.204 1.00 0.00 O ATOM 126 CB ILE A 10 7.372 -1.520 -7.047 1.00 0.00 C ATOM 127 CG1 ILE A 10 8.886 -1.181 -7.094 1.00 0.00 C ATOM 128 CG2 ILE A 10 6.642 -0.243 -6.642 1.00 0.00 C ATOM 129 CD1 ILE A 10 9.691 -2.251 -7.860 1.00 0.00 C ATOM 0 H ILE A 10 7.996 -4.176 -7.085 1.00 0.00 H new ATOM 0 HA ILE A 10 7.056 -2.184 -5.035 1.00 0.00 H new ATOM 0 HB ILE A 10 7.097 -1.897 -8.032 1.00 0.00 H new ATOM 0 HG12 ILE A 10 9.026 -0.211 -7.571 1.00 0.00 H new ATOM 0 HG13 ILE A 10 9.271 -1.096 -6.078 1.00 0.00 H new ATOM 0 HG21 ILE A 10 6.894 0.557 -7.338 1.00 0.00 H new ATOM 0 HG22 ILE A 10 5.566 -0.417 -6.663 1.00 0.00 H new ATOM 0 HG23 ILE A 10 6.943 0.045 -5.635 1.00 0.00 H new ATOM 0 HD11 ILE A 10 10.746 -1.975 -7.869 1.00 0.00 H new ATOM 0 HD12 ILE A 10 9.573 -3.217 -7.368 1.00 0.00 H new ATOM 0 HD13 ILE A 10 9.324 -2.318 -8.884 1.00 0.00 H new ATOM 141 N CYS A 11 4.611 -2.606 -5.766 1.00 0.00 N ATOM 142 CA CYS A 11 3.189 -3.009 -6.006 1.00 0.00 C ATOM 143 C CYS A 11 2.527 -1.804 -6.703 1.00 0.00 C ATOM 144 O CYS A 11 3.101 -0.732 -6.704 1.00 0.00 O ATOM 145 CB CYS A 11 2.557 -3.340 -4.621 1.00 0.00 C ATOM 146 SG CYS A 11 2.139 -2.036 -3.445 1.00 0.00 S ATOM 0 H CYS A 11 4.728 -1.856 -5.085 1.00 0.00 H new ATOM 0 HA CYS A 11 3.068 -3.891 -6.634 1.00 0.00 H new ATOM 0 HB2 CYS A 11 1.641 -3.898 -4.815 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.242 -4.018 -4.113 1.00 0.00 H new ATOM 151 N SER A 12 1.358 -1.977 -7.272 1.00 0.00 N ATOM 152 CA SER A 12 0.681 -0.830 -7.967 1.00 0.00 C ATOM 153 C SER A 12 -0.401 -0.183 -7.096 1.00 0.00 C ATOM 154 O SER A 12 -0.453 -0.410 -5.905 1.00 0.00 O ATOM 155 CB SER A 12 0.064 -1.339 -9.315 1.00 0.00 C ATOM 156 OG SER A 12 -1.117 -2.068 -9.016 1.00 0.00 O ATOM 0 H SER A 12 0.843 -2.857 -7.287 1.00 0.00 H new ATOM 0 HA SER A 12 1.429 -0.062 -8.164 1.00 0.00 H new ATOM 0 HB2 SER A 12 -0.164 -0.498 -9.970 1.00 0.00 H new ATOM 0 HB3 SER A 12 0.777 -1.971 -9.844 1.00 0.00 H new ATOM 0 HG SER A 12 -1.520 -2.394 -9.848 1.00 0.00 H new ATOM 162 N LEU A 13 -1.230 0.594 -7.743 1.00 0.00 N ATOM 163 CA LEU A 13 -2.350 1.325 -7.075 1.00 0.00 C ATOM 164 C LEU A 13 -3.691 0.555 -7.104 1.00 0.00 C ATOM 165 O LEU A 13 -4.683 1.018 -6.579 1.00 0.00 O ATOM 166 CB LEU A 13 -2.404 2.681 -7.802 1.00 0.00 C ATOM 167 CG LEU A 13 -3.582 3.587 -7.380 1.00 0.00 C ATOM 168 CD1 LEU A 13 -3.519 3.885 -5.866 1.00 0.00 C ATOM 169 CD2 LEU A 13 -3.500 4.912 -8.163 1.00 0.00 C ATOM 0 H LEU A 13 -1.174 0.758 -8.748 1.00 0.00 H new ATOM 0 HA LEU A 13 -2.176 1.446 -6.006 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -1.470 3.213 -7.622 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.466 2.501 -8.875 1.00 0.00 H new ATOM 0 HG LEU A 13 -4.520 3.076 -7.598 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -4.356 4.524 -5.586 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -3.574 2.950 -5.309 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -2.582 4.391 -5.634 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -4.328 5.559 -7.872 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -2.556 5.409 -7.940 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.558 4.707 -9.232 1.00 0.00 H new ATOM 181 N TYR A 14 -3.657 -0.601 -7.716 1.00 0.00 N ATOM 182 CA TYR A 14 -4.843 -1.513 -7.856 1.00 0.00 C ATOM 183 C TYR A 14 -4.454 -2.649 -6.935 1.00 0.00 C ATOM 184 O TYR A 14 -5.216 -3.132 -6.120 1.00 0.00 O ATOM 185 CB TYR A 14 -4.986 -2.079 -9.279 1.00 0.00 C ATOM 186 CG TYR A 14 -6.325 -2.843 -9.366 1.00 0.00 C ATOM 187 CD1 TYR A 14 -7.515 -2.221 -9.017 1.00 0.00 C ATOM 188 CD2 TYR A 14 -6.361 -4.159 -9.789 1.00 0.00 C ATOM 189 CE1 TYR A 14 -8.712 -2.904 -9.089 1.00 0.00 C ATOM 190 CE2 TYR A 14 -7.561 -4.839 -9.861 1.00 0.00 C ATOM 191 CZ TYR A 14 -8.741 -4.214 -9.510 1.00 0.00 C ATOM 192 OH TYR A 14 -9.940 -4.896 -9.568 1.00 0.00 O ATOM 0 H TYR A 14 -2.811 -0.971 -8.148 1.00 0.00 H new ATOM 0 HA TYR A 14 -5.784 -1.008 -7.636 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -4.961 -1.273 -10.012 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -4.154 -2.745 -9.508 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -7.505 -1.193 -8.686 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -5.444 -4.659 -10.065 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -9.631 -2.408 -8.814 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -7.576 -5.866 -10.194 1.00 0.00 H new ATOM 0 HH TYR A 14 -9.782 -5.809 -9.887 1.00 0.00 H new ATOM 202 N GLN A 15 -3.223 -3.040 -7.125 1.00 0.00 N ATOM 203 CA GLN A 15 -2.647 -4.134 -6.317 1.00 0.00 C ATOM 204 C GLN A 15 -2.594 -3.619 -4.874 1.00 0.00 C ATOM 205 O GLN A 15 -2.638 -4.417 -3.972 1.00 0.00 O ATOM 206 CB GLN A 15 -1.246 -4.481 -6.916 1.00 0.00 C ATOM 207 CG GLN A 15 -1.460 -5.125 -8.325 1.00 0.00 C ATOM 208 CD GLN A 15 -2.217 -6.463 -8.219 1.00 0.00 C ATOM 209 OE1 GLN A 15 -1.980 -7.268 -7.218 1.00 0.00 O flip ATOM 210 NE2 GLN A 15 -3.034 -6.791 -9.056 1.00 0.00 N flip ATOM 0 H GLN A 15 -2.590 -2.638 -7.816 1.00 0.00 H new ATOM 0 HA GLN A 15 -3.230 -5.055 -6.329 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -0.635 -3.582 -6.998 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -0.713 -5.170 -6.261 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -2.019 -4.438 -8.960 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -0.494 -5.288 -8.803 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -3.232 -6.175 -9.844 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -3.522 -7.682 -8.970 1.00 0.00 H new ATOM 219 N LEU A 16 -2.502 -2.325 -4.684 1.00 0.00 N ATOM 220 CA LEU A 16 -2.465 -1.758 -3.288 1.00 0.00 C ATOM 221 C LEU A 16 -3.837 -1.058 -3.086 1.00 0.00 C ATOM 222 O LEU A 16 -3.974 -0.107 -2.340 1.00 0.00 O ATOM 223 CB LEU A 16 -1.319 -0.715 -3.146 1.00 0.00 C ATOM 224 CG LEU A 16 -1.119 -0.346 -1.627 1.00 0.00 C ATOM 225 CD1 LEU A 16 -0.371 -1.462 -0.883 1.00 0.00 C ATOM 226 CD2 LEU A 16 -0.330 0.982 -1.471 1.00 0.00 C ATOM 0 H LEU A 16 -2.451 -1.633 -5.431 1.00 0.00 H new ATOM 0 HA LEU A 16 -2.285 -2.539 -2.549 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -0.394 -1.119 -3.556 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -1.557 0.181 -3.719 1.00 0.00 H new ATOM 0 HG LEU A 16 -2.112 -0.225 -1.194 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.246 -1.182 0.163 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -0.943 -2.388 -0.945 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.608 -1.610 -1.338 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -0.208 1.210 -0.412 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.651 0.879 -1.936 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -0.878 1.790 -1.956 1.00 0.00 H new ATOM 238 N GLU A 17 -4.827 -1.568 -3.774 1.00 0.00 N ATOM 239 CA GLU A 17 -6.223 -1.014 -3.691 1.00 0.00 C ATOM 240 C GLU A 17 -7.001 -2.016 -2.851 1.00 0.00 C ATOM 241 O GLU A 17 -7.739 -1.664 -1.952 1.00 0.00 O ATOM 242 CB GLU A 17 -6.826 -0.933 -5.092 1.00 0.00 C ATOM 243 CG GLU A 17 -8.142 -0.155 -5.101 1.00 0.00 C ATOM 244 CD GLU A 17 -8.809 -0.191 -6.484 1.00 0.00 C ATOM 245 OE1 GLU A 17 -8.365 0.576 -7.326 1.00 0.00 O ATOM 246 OE2 GLU A 17 -9.724 -0.990 -6.614 1.00 0.00 O ATOM 0 H GLU A 17 -4.729 -2.363 -4.405 1.00 0.00 H new ATOM 0 HA GLU A 17 -6.246 -0.013 -3.259 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -6.116 -0.454 -5.766 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -6.997 -1.940 -5.473 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -8.820 -0.576 -4.358 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -7.956 0.880 -4.813 1.00 0.00 H new ATOM 253 N ASN A 18 -6.781 -3.253 -3.208 1.00 0.00 N ATOM 254 CA ASN A 18 -7.438 -4.406 -2.520 1.00 0.00 C ATOM 255 C ASN A 18 -6.636 -4.856 -1.275 1.00 0.00 C ATOM 256 O ASN A 18 -6.390 -6.030 -1.073 1.00 0.00 O ATOM 257 CB ASN A 18 -7.553 -5.577 -3.546 1.00 0.00 C ATOM 258 CG ASN A 18 -6.178 -5.997 -4.106 1.00 0.00 C ATOM 259 OD1 ASN A 18 -5.117 -5.283 -3.860 1.00 0.00 O flip ATOM 260 ND2 ASN A 18 -6.060 -6.998 -4.784 1.00 0.00 N flip ATOM 0 H ASN A 18 -6.156 -3.521 -3.969 1.00 0.00 H new ATOM 0 HA ASN A 18 -8.425 -4.105 -2.170 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -8.025 -6.434 -3.066 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -8.202 -5.275 -4.368 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -6.877 -7.573 -4.990 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -5.144 -7.263 -5.147 1.00 0.00 H new ATOM 267 N TYR A 19 -6.258 -3.893 -0.471 1.00 0.00 N ATOM 268 CA TYR A 19 -5.480 -4.177 0.779 1.00 0.00 C ATOM 269 C TYR A 19 -6.430 -3.916 1.940 1.00 0.00 C ATOM 270 O TYR A 19 -6.733 -4.829 2.686 1.00 0.00 O ATOM 271 CB TYR A 19 -4.226 -3.240 0.828 1.00 0.00 C ATOM 272 CG TYR A 19 -3.034 -4.011 0.231 1.00 0.00 C ATOM 273 CD1 TYR A 19 -3.124 -4.637 -0.995 1.00 0.00 C ATOM 274 CD2 TYR A 19 -1.855 -4.113 0.943 1.00 0.00 C ATOM 275 CE1 TYR A 19 -2.058 -5.354 -1.496 1.00 0.00 C ATOM 276 CE2 TYR A 19 -0.791 -4.831 0.428 1.00 0.00 C ATOM 277 CZ TYR A 19 -0.889 -5.453 -0.789 1.00 0.00 C ATOM 278 OH TYR A 19 0.175 -6.167 -1.296 1.00 0.00 O ATOM 0 H TYR A 19 -6.458 -2.905 -0.629 1.00 0.00 H new ATOM 0 HA TYR A 19 -5.114 -5.203 0.822 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -4.410 -2.326 0.263 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -4.012 -2.943 1.855 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -4.037 -4.565 -1.567 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.764 -3.631 1.905 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -2.146 -5.842 -2.455 1.00 0.00 H new ATOM 0 HE2 TYR A 19 0.128 -4.902 0.991 1.00 0.00 H new ATOM 0 HH TYR A 19 0.282 -5.962 -2.248 1.00 0.00 H new ATOM 288 N CYS A 20 -6.872 -2.690 2.069 1.00 0.00 N ATOM 289 CA CYS A 20 -7.820 -2.351 3.171 1.00 0.00 C ATOM 290 C CYS A 20 -9.150 -3.061 2.893 1.00 0.00 C ATOM 291 O CYS A 20 -9.494 -3.999 3.584 1.00 0.00 O ATOM 292 CB CYS A 20 -8.021 -0.857 3.185 1.00 0.00 C ATOM 293 SG CYS A 20 -8.099 0.001 1.594 1.00 0.00 S ATOM 0 H CYS A 20 -6.618 -1.912 1.460 1.00 0.00 H new ATOM 0 HA CYS A 20 -7.431 -2.671 4.138 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -8.946 -0.649 3.723 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -7.210 -0.416 3.764 1.00 0.00 H new ATOM 365 N GLN B 4 7.249 2.819 -5.497 1.00 0.00 N ATOM 366 CA GLN B 4 8.617 2.559 -4.939 1.00 0.00 C ATOM 367 C GLN B 4 8.443 1.425 -3.906 1.00 0.00 C ATOM 368 O GLN B 4 7.325 1.083 -3.560 1.00 0.00 O ATOM 369 CB GLN B 4 9.121 3.877 -4.270 1.00 0.00 C ATOM 370 CG GLN B 4 10.432 3.679 -3.444 1.00 0.00 C ATOM 371 CD GLN B 4 10.716 4.926 -2.595 1.00 0.00 C ATOM 372 OE1 GLN B 4 10.805 6.030 -3.093 1.00 0.00 O ATOM 373 NE2 GLN B 4 10.869 4.783 -1.305 1.00 0.00 N ATOM 0 HA GLN B 4 9.347 2.265 -5.693 1.00 0.00 H new ATOM 0 HB2 GLN B 4 9.294 4.627 -5.042 1.00 0.00 H new ATOM 0 HB3 GLN B 4 8.341 4.267 -3.616 1.00 0.00 H new ATOM 0 HG2 GLN B 4 10.336 2.805 -2.799 1.00 0.00 H new ATOM 0 HG3 GLN B 4 11.269 3.489 -4.116 1.00 0.00 H new ATOM 0 HE21 GLN B 4 10.795 3.858 -0.882 1.00 0.00 H new ATOM 0 HE22 GLN B 4 11.062 5.597 -0.721 1.00 0.00 H new ATOM 382 N HIS B 5 9.534 0.879 -3.431 1.00 0.00 N ATOM 383 CA HIS B 5 9.410 -0.217 -2.420 1.00 0.00 C ATOM 384 C HIS B 5 9.005 0.398 -1.073 1.00 0.00 C ATOM 385 O HIS B 5 9.176 1.579 -0.836 1.00 0.00 O ATOM 386 CB HIS B 5 10.743 -0.958 -2.207 1.00 0.00 C ATOM 387 CG HIS B 5 11.132 -1.767 -3.441 1.00 0.00 C ATOM 388 ND1 HIS B 5 11.302 -3.048 -3.442 1.00 0.00 N ATOM 389 CD2 HIS B 5 11.372 -1.391 -4.746 1.00 0.00 C ATOM 390 CE1 HIS B 5 11.616 -3.444 -4.632 1.00 0.00 C ATOM 391 NE2 HIS B 5 11.672 -2.447 -5.477 1.00 0.00 N ATOM 0 H HIS B 5 10.486 1.137 -3.692 1.00 0.00 H new ATOM 0 HA HIS B 5 8.667 -0.924 -2.789 1.00 0.00 H new ATOM 0 HB2 HIS B 5 11.529 -0.238 -1.979 1.00 0.00 H new ATOM 0 HB3 HIS B 5 10.659 -1.622 -1.346 1.00 0.00 H new ATOM 0 HD1 HIS B 5 11.203 -3.654 -2.628 1.00 0.00 H new ATOM 0 HD2 HIS B 5 11.322 -0.378 -5.116 1.00 0.00 H new ATOM 0 HE1 HIS B 5 11.809 -4.473 -4.896 1.00 0.00 H new ATOM 399 N LEU B 6 8.484 -0.470 -0.253 1.00 0.00 N ATOM 400 CA LEU B 6 8.006 -0.132 1.110 1.00 0.00 C ATOM 401 C LEU B 6 8.709 -1.051 2.132 1.00 0.00 C ATOM 402 O LEU B 6 9.868 -1.375 1.970 1.00 0.00 O ATOM 403 CB LEU B 6 6.430 -0.295 1.061 1.00 0.00 C ATOM 404 CG LEU B 6 5.800 0.765 0.114 1.00 0.00 C ATOM 405 CD1 LEU B 6 4.281 0.535 -0.023 1.00 0.00 C ATOM 406 CD2 LEU B 6 5.975 2.162 0.731 1.00 0.00 C ATOM 0 H LEU B 6 8.366 -1.455 -0.491 1.00 0.00 H new ATOM 0 HA LEU B 6 8.244 0.884 1.426 1.00 0.00 H new ATOM 0 HB2 LEU B 6 6.173 -1.297 0.717 1.00 0.00 H new ATOM 0 HB3 LEU B 6 6.016 -0.187 2.064 1.00 0.00 H new ATOM 0 HG LEU B 6 6.290 0.683 -0.856 1.00 0.00 H new ATOM 0 HD11 LEU B 6 3.858 1.287 -0.690 1.00 0.00 H new ATOM 0 HD12 LEU B 6 4.099 -0.458 -0.434 1.00 0.00 H new ATOM 0 HD13 LEU B 6 3.811 0.614 0.957 1.00 0.00 H new ATOM 0 HD21 LEU B 6 5.535 2.909 0.071 1.00 0.00 H new ATOM 0 HD22 LEU B 6 5.478 2.196 1.700 1.00 0.00 H new ATOM 0 HD23 LEU B 6 7.037 2.372 0.860 1.00 0.00 H new ATOM 418 N CYS B 7 7.927 -1.390 3.119 1.00 0.00 N ATOM 419 CA CYS B 7 8.167 -2.253 4.328 1.00 0.00 C ATOM 420 C CYS B 7 7.901 -1.468 5.616 1.00 0.00 C ATOM 421 O CYS B 7 8.220 -0.304 5.746 1.00 0.00 O ATOM 422 CB CYS B 7 9.634 -2.812 4.435 1.00 0.00 C ATOM 423 SG CYS B 7 9.945 -4.427 3.674 1.00 0.00 S ATOM 0 H CYS B 7 6.969 -1.040 3.131 1.00 0.00 H new ATOM 0 HA CYS B 7 7.480 -3.091 4.207 1.00 0.00 H new ATOM 0 HB2 CYS B 7 10.309 -2.086 3.981 1.00 0.00 H new ATOM 0 HB3 CYS B 7 9.898 -2.876 5.491 1.00 0.00 H new ATOM 428 N GLY B 8 7.292 -2.187 6.520 1.00 0.00 N ATOM 429 CA GLY B 8 6.903 -1.695 7.881 1.00 0.00 C ATOM 430 C GLY B 8 7.262 -0.286 8.331 1.00 0.00 C ATOM 431 O GLY B 8 8.388 -0.050 8.722 1.00 0.00 O ATOM 0 H GLY B 8 7.031 -3.160 6.359 1.00 0.00 H new ATOM 0 HA2 GLY B 8 5.820 -1.790 7.959 1.00 0.00 H new ATOM 0 HA3 GLY B 8 7.336 -2.383 8.607 1.00 0.00 H new ATOM 435 N SER B 9 6.263 0.555 8.240 1.00 0.00 N ATOM 436 CA SER B 9 6.258 2.009 8.605 1.00 0.00 C ATOM 437 C SER B 9 6.109 2.823 7.348 1.00 0.00 C ATOM 438 O SER B 9 5.428 3.832 7.350 1.00 0.00 O ATOM 439 CB SER B 9 7.570 2.465 9.357 1.00 0.00 C ATOM 440 OG SER B 9 8.651 2.462 8.432 1.00 0.00 O ATOM 0 H SER B 9 5.354 0.253 7.888 1.00 0.00 H new ATOM 0 HA SER B 9 5.424 2.168 9.289 1.00 0.00 H new ATOM 0 HB2 SER B 9 7.437 3.461 9.779 1.00 0.00 H new ATOM 0 HB3 SER B 9 7.782 1.792 10.188 1.00 0.00 H new ATOM 0 HG SER B 9 9.056 1.570 8.405 1.00 0.00 H new ATOM 446 N HIS B 10 6.749 2.358 6.308 1.00 0.00 N ATOM 447 CA HIS B 10 6.640 3.111 5.012 1.00 0.00 C ATOM 448 C HIS B 10 5.460 2.442 4.342 1.00 0.00 C ATOM 449 O HIS B 10 4.725 3.055 3.600 1.00 0.00 O ATOM 450 CB HIS B 10 7.803 2.935 4.086 1.00 0.00 C ATOM 451 CG HIS B 10 9.052 3.657 4.601 1.00 0.00 C ATOM 452 ND1 HIS B 10 9.200 4.943 4.672 1.00 0.00 N ATOM 453 CD2 HIS B 10 10.250 3.149 5.077 1.00 0.00 C ATOM 454 CE1 HIS B 10 10.375 5.219 5.143 1.00 0.00 C ATOM 455 NE2 HIS B 10 11.063 4.135 5.410 1.00 0.00 N ATOM 0 H HIS B 10 7.326 1.517 6.291 1.00 0.00 H new ATOM 0 HA HIS B 10 6.570 4.180 5.213 1.00 0.00 H new ATOM 0 HB2 HIS B 10 8.018 1.873 3.970 1.00 0.00 H new ATOM 0 HB3 HIS B 10 7.543 3.317 3.099 1.00 0.00 H new ATOM 0 HD1 HIS B 10 8.499 5.632 4.399 1.00 0.00 H new ATOM 0 HD2 HIS B 10 10.485 2.098 5.163 1.00 0.00 H new ATOM 0 HE1 HIS B 10 10.744 6.222 5.297 1.00 0.00 H new ATOM 463 N LEU B 11 5.333 1.171 4.622 1.00 0.00 N ATOM 464 CA LEU B 11 4.213 0.366 4.069 1.00 0.00 C ATOM 465 C LEU B 11 2.960 1.041 4.546 1.00 0.00 C ATOM 466 O LEU B 11 2.040 1.280 3.800 1.00 0.00 O ATOM 467 CB LEU B 11 4.163 -1.018 4.651 1.00 0.00 C ATOM 468 CG LEU B 11 4.645 -2.068 3.728 1.00 0.00 C ATOM 469 CD1 LEU B 11 4.620 -3.397 4.505 1.00 0.00 C ATOM 470 CD2 LEU B 11 3.689 -2.146 2.511 1.00 0.00 C ATOM 0 H LEU B 11 5.973 0.651 5.223 1.00 0.00 H new ATOM 0 HA LEU B 11 4.328 0.296 2.987 1.00 0.00 H new ATOM 0 HB2 LEU B 11 4.764 -1.042 5.560 1.00 0.00 H new ATOM 0 HB3 LEU B 11 3.137 -1.244 4.941 1.00 0.00 H new ATOM 0 HG LEU B 11 5.651 -1.855 3.368 1.00 0.00 H new ATOM 0 HD11 LEU B 11 4.969 -4.203 3.859 1.00 0.00 H new ATOM 0 HD12 LEU B 11 5.271 -3.322 5.376 1.00 0.00 H new ATOM 0 HD13 LEU B 11 3.602 -3.609 4.831 1.00 0.00 H new ATOM 0 HD21 LEU B 11 4.036 -2.918 1.824 1.00 0.00 H new ATOM 0 HD22 LEU B 11 2.683 -2.391 2.853 1.00 0.00 H new ATOM 0 HD23 LEU B 11 3.674 -1.184 1.998 1.00 0.00 H new ATOM 482 N VAL B 12 3.038 1.310 5.820 1.00 0.00 N ATOM 483 CA VAL B 12 1.937 1.966 6.552 1.00 0.00 C ATOM 484 C VAL B 12 1.951 3.486 6.304 1.00 0.00 C ATOM 485 O VAL B 12 1.216 4.228 6.924 1.00 0.00 O ATOM 486 CB VAL B 12 2.117 1.573 8.045 1.00 0.00 C ATOM 487 CG1 VAL B 12 0.858 1.956 8.856 1.00 0.00 C ATOM 488 CG2 VAL B 12 2.252 0.030 8.148 1.00 0.00 C ATOM 0 H VAL B 12 3.851 1.091 6.396 1.00 0.00 H new ATOM 0 HA VAL B 12 0.955 1.639 6.210 1.00 0.00 H new ATOM 0 HB VAL B 12 2.997 2.088 8.431 1.00 0.00 H new ATOM 0 HG11 VAL B 12 0.998 1.675 9.900 1.00 0.00 H new ATOM 0 HG12 VAL B 12 0.695 3.032 8.789 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -0.008 1.432 8.452 1.00 0.00 H new ATOM 0 HG21 VAL B 12 2.379 -0.255 9.192 1.00 0.00 H new ATOM 0 HG22 VAL B 12 1.353 -0.441 7.750 1.00 0.00 H new ATOM 0 HG23 VAL B 12 3.119 -0.298 7.574 1.00 0.00 H new ATOM 498 N GLU B 13 2.794 3.911 5.388 1.00 0.00 N ATOM 499 CA GLU B 13 2.926 5.347 5.013 1.00 0.00 C ATOM 500 C GLU B 13 2.319 5.368 3.613 1.00 0.00 C ATOM 501 O GLU B 13 1.827 6.383 3.164 1.00 0.00 O ATOM 502 CB GLU B 13 4.403 5.781 4.930 1.00 0.00 C ATOM 503 CG GLU B 13 4.536 7.299 4.633 1.00 0.00 C ATOM 504 CD GLU B 13 5.914 7.590 3.999 1.00 0.00 C ATOM 505 OE1 GLU B 13 6.904 7.169 4.580 1.00 0.00 O ATOM 506 OE2 GLU B 13 5.895 8.224 2.954 1.00 0.00 O ATOM 0 H GLU B 13 3.416 3.291 4.869 1.00 0.00 H new ATOM 0 HA GLU B 13 2.454 6.016 5.733 1.00 0.00 H new ATOM 0 HB2 GLU B 13 4.905 5.548 5.869 1.00 0.00 H new ATOM 0 HB3 GLU B 13 4.907 5.211 4.149 1.00 0.00 H new ATOM 0 HG2 GLU B 13 3.741 7.618 3.959 1.00 0.00 H new ATOM 0 HG3 GLU B 13 4.421 7.870 5.554 1.00 0.00 H new ATOM 513 N ALA B 14 2.383 4.223 2.972 1.00 0.00 N ATOM 514 CA ALA B 14 1.842 4.088 1.611 1.00 0.00 C ATOM 515 C ALA B 14 0.475 3.419 1.728 1.00 0.00 C ATOM 516 O ALA B 14 -0.306 3.451 0.802 1.00 0.00 O ATOM 517 CB ALA B 14 2.795 3.242 0.790 1.00 0.00 C ATOM 0 H ALA B 14 2.797 3.372 3.354 1.00 0.00 H new ATOM 0 HA ALA B 14 1.734 5.055 1.119 1.00 0.00 H new ATOM 0 HB1 ALA B 14 2.406 3.134 -0.222 1.00 0.00 H new ATOM 0 HB2 ALA B 14 3.771 3.725 0.754 1.00 0.00 H new ATOM 0 HB3 ALA B 14 2.894 2.258 1.248 1.00 0.00 H new ATOM 523 N LEU B 15 0.230 2.838 2.877 1.00 0.00 N ATOM 524 CA LEU B 15 -1.066 2.150 3.143 1.00 0.00 C ATOM 525 C LEU B 15 -1.974 3.210 3.788 1.00 0.00 C ATOM 526 O LEU B 15 -3.177 3.164 3.645 1.00 0.00 O ATOM 527 CB LEU B 15 -0.737 0.948 4.049 1.00 0.00 C ATOM 528 CG LEU B 15 -1.916 0.204 4.729 1.00 0.00 C ATOM 529 CD1 LEU B 15 -3.067 -0.105 3.742 1.00 0.00 C ATOM 530 CD2 LEU B 15 -1.365 -1.162 5.229 1.00 0.00 C ATOM 0 H LEU B 15 0.889 2.813 3.655 1.00 0.00 H new ATOM 0 HA LEU B 15 -1.585 1.759 2.268 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -0.184 0.222 3.453 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -0.065 1.295 4.833 1.00 0.00 H new ATOM 0 HG LEU B 15 -2.307 0.836 5.526 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -3.867 -0.626 4.268 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -3.452 0.827 3.328 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -2.694 -0.734 2.934 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -2.164 -1.721 5.716 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -0.987 -1.734 4.382 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -0.557 -0.990 5.940 1.00 0.00 H new ATOM 542 N TYR B 16 -1.362 4.149 4.466 1.00 0.00 N ATOM 543 CA TYR B 16 -2.119 5.259 5.144 1.00 0.00 C ATOM 544 C TYR B 16 -2.498 6.297 4.074 1.00 0.00 C ATOM 545 O TYR B 16 -3.476 7.007 4.199 1.00 0.00 O ATOM 546 CB TYR B 16 -1.217 5.929 6.211 1.00 0.00 C ATOM 547 CG TYR B 16 -1.818 7.281 6.638 1.00 0.00 C ATOM 548 CD1 TYR B 16 -1.490 8.413 5.915 1.00 0.00 C ATOM 549 CD2 TYR B 16 -2.682 7.399 7.712 1.00 0.00 C ATOM 550 CE1 TYR B 16 -2.011 9.641 6.250 1.00 0.00 C ATOM 551 CE2 TYR B 16 -3.206 8.634 8.051 1.00 0.00 C ATOM 552 CZ TYR B 16 -2.874 9.761 7.322 1.00 0.00 C ATOM 553 OH TYR B 16 -3.401 10.992 7.661 1.00 0.00 O ATOM 0 H TYR B 16 -0.350 4.198 4.583 1.00 0.00 H new ATOM 0 HA TYR B 16 -3.011 4.866 5.631 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -1.119 5.276 7.078 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -0.215 6.078 5.809 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -0.815 8.332 5.076 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -2.948 6.525 8.287 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -1.745 10.514 5.673 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -3.879 8.718 8.891 1.00 0.00 H new ATOM 0 HH TYR B 16 -3.989 10.893 8.439 1.00 0.00 H new ATOM 563 N LEU B 17 -1.692 6.336 3.052 1.00 0.00 N ATOM 564 CA LEU B 17 -1.895 7.287 1.920 1.00 0.00 C ATOM 565 C LEU B 17 -2.784 6.666 0.836 1.00 0.00 C ATOM 566 O LEU B 17 -3.237 7.374 -0.043 1.00 0.00 O ATOM 567 CB LEU B 17 -0.513 7.600 1.385 1.00 0.00 C ATOM 568 CG LEU B 17 -0.436 8.831 0.447 1.00 0.00 C ATOM 569 CD1 LEU B 17 -0.861 10.112 1.212 1.00 0.00 C ATOM 570 CD2 LEU B 17 1.044 8.987 0.015 1.00 0.00 C ATOM 0 H LEU B 17 -0.877 5.731 2.950 1.00 0.00 H new ATOM 0 HA LEU B 17 -2.404 8.194 2.247 1.00 0.00 H new ATOM 0 HB2 LEU B 17 0.158 7.762 2.228 1.00 0.00 H new ATOM 0 HB3 LEU B 17 -0.143 6.728 0.846 1.00 0.00 H new ATOM 0 HG LEU B 17 -1.096 8.693 -0.410 1.00 0.00 H new ATOM 0 HD11 LEU B 17 -0.803 10.971 0.544 1.00 0.00 H new ATOM 0 HD12 LEU B 17 -1.884 9.999 1.570 1.00 0.00 H new ATOM 0 HD13 LEU B 17 -0.195 10.267 2.060 1.00 0.00 H new ATOM 0 HD21 LEU B 17 1.141 9.846 -0.649 1.00 0.00 H new ATOM 0 HD22 LEU B 17 1.666 9.138 0.897 1.00 0.00 H new ATOM 0 HD23 LEU B 17 1.367 8.087 -0.507 1.00 0.00 H new ATOM 582 N VAL B 18 -3.012 5.377 0.924 1.00 0.00 N ATOM 583 CA VAL B 18 -3.864 4.691 -0.099 1.00 0.00 C ATOM 584 C VAL B 18 -5.244 4.285 0.450 1.00 0.00 C ATOM 585 O VAL B 18 -6.258 4.403 -0.207 1.00 0.00 O ATOM 586 CB VAL B 18 -3.087 3.449 -0.594 1.00 0.00 C ATOM 587 CG1 VAL B 18 -3.258 2.254 0.345 1.00 0.00 C ATOM 588 CG2 VAL B 18 -3.493 3.054 -2.027 1.00 0.00 C ATOM 0 H VAL B 18 -2.646 4.771 1.658 1.00 0.00 H new ATOM 0 HA VAL B 18 -4.063 5.383 -0.917 1.00 0.00 H new ATOM 0 HB VAL B 18 -2.034 3.730 -0.599 1.00 0.00 H new ATOM 0 HG11 VAL B 18 -2.695 1.404 -0.041 1.00 0.00 H new ATOM 0 HG12 VAL B 18 -2.887 2.514 1.336 1.00 0.00 H new ATOM 0 HG13 VAL B 18 -4.314 1.991 0.410 1.00 0.00 H new ATOM 0 HG21 VAL B 18 -2.925 2.177 -2.338 1.00 0.00 H new ATOM 0 HG22 VAL B 18 -4.558 2.824 -2.053 1.00 0.00 H new ATOM 0 HG23 VAL B 18 -3.284 3.881 -2.705 1.00 0.00 H new ATOM 598 N CYS B 19 -5.191 3.814 1.665 1.00 0.00 N ATOM 599 CA CYS B 19 -6.376 3.338 2.429 1.00 0.00 C ATOM 600 C CYS B 19 -6.448 4.203 3.666 1.00 0.00 C ATOM 601 O CYS B 19 -6.541 3.738 4.785 1.00 0.00 O ATOM 602 CB CYS B 19 -6.157 1.873 2.777 1.00 0.00 C ATOM 603 SG CYS B 19 -6.204 0.665 1.432 1.00 0.00 S ATOM 0 H CYS B 19 -4.318 3.737 2.188 1.00 0.00 H new ATOM 0 HA CYS B 19 -7.309 3.412 1.871 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -5.188 1.788 3.269 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -6.912 1.587 3.509 1.00 0.00 H new ATOM 608 N GLY B 20 -6.409 5.474 3.397 1.00 0.00 N ATOM 609 CA GLY B 20 -6.462 6.478 4.484 1.00 0.00 C ATOM 610 C GLY B 20 -7.855 7.086 4.494 1.00 0.00 C ATOM 611 O GLY B 20 -8.055 8.130 3.908 1.00 0.00 O ATOM 0 H GLY B 20 -6.342 5.863 2.456 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -6.243 6.012 5.445 1.00 0.00 H new ATOM 0 HA3 GLY B 20 -5.710 7.251 4.326 1.00 0.00 H new ATOM 615 N GLU B 21 -8.740 6.390 5.165 1.00 0.00 N ATOM 616 CA GLU B 21 -10.196 6.740 5.339 1.00 0.00 C ATOM 617 C GLU B 21 -10.998 5.574 4.740 1.00 0.00 C ATOM 618 O GLU B 21 -12.164 5.413 5.054 1.00 0.00 O ATOM 619 CB GLU B 21 -10.590 8.064 4.582 1.00 0.00 C ATOM 620 CG GLU B 21 -12.083 8.457 4.729 1.00 0.00 C ATOM 621 CD GLU B 21 -12.486 8.553 6.212 1.00 0.00 C ATOM 622 OE1 GLU B 21 -11.895 9.376 6.893 1.00 0.00 O ATOM 623 OE2 GLU B 21 -13.366 7.799 6.591 1.00 0.00 O ATOM 0 H GLU B 21 -8.491 5.521 5.638 1.00 0.00 H new ATOM 0 HA GLU B 21 -10.404 6.901 6.397 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -9.972 8.881 4.955 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -10.359 7.947 3.523 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -12.261 9.414 4.238 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -12.708 7.719 4.226 1.00 0.00 H new ATOM 630 N ARG B 22 -10.349 4.794 3.897 1.00 0.00 N ATOM 631 CA ARG B 22 -11.048 3.623 3.261 1.00 0.00 C ATOM 632 C ARG B 22 -10.440 2.332 3.792 1.00 0.00 C ATOM 633 O ARG B 22 -9.961 1.498 3.052 1.00 0.00 O ATOM 634 CB ARG B 22 -10.910 3.651 1.687 1.00 0.00 C ATOM 635 CG ARG B 22 -11.305 5.049 1.123 1.00 0.00 C ATOM 636 CD ARG B 22 -12.709 5.484 1.633 1.00 0.00 C ATOM 637 NE ARG B 22 -12.804 6.963 1.506 1.00 0.00 N ATOM 638 CZ ARG B 22 -13.877 7.522 1.017 1.00 0.00 C ATOM 639 NH1 ARG B 22 -15.015 7.368 1.633 1.00 0.00 N ATOM 640 NH2 ARG B 22 -13.778 8.225 -0.077 1.00 0.00 N ATOM 0 H ARG B 22 -9.374 4.917 3.624 1.00 0.00 H new ATOM 0 HA ARG B 22 -12.107 3.681 3.511 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -9.884 3.416 1.403 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -11.547 2.883 1.248 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -10.561 5.788 1.422 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -11.304 5.018 0.033 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -13.493 5.000 1.051 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -12.849 5.180 2.670 1.00 0.00 H new ATOM 0 HE ARG B 22 -12.022 7.546 1.804 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -15.061 6.815 2.489 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -15.860 7.801 1.259 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -12.873 8.330 -0.535 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -14.606 8.669 -0.474 1.00 0.00 H new