USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 235 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 4 HIS :FLIP no HD1:sc= -7.14! C(o=-9.1!,f=-7.1!) USER MOD Set 1.2: A 5 TYR OH : rot 180:sc= 0 USER MOD Set 2.1: A 2 GLN : amide:sc= -1.59 K(o=-0.68,f=-8.3!) USER MOD Set 2.2: A 13 TYR OH : rot 82:sc= 0.91 USER MOD Single : A 1 THR N :NH3+ -127:sc= 0.886 (180deg=0.00679) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.222 USER MOD Single : A 3 SER OG : rot 180:sc= 0.108 USER MOD Single : A 7 GLN : amide:sc= 1.1 K(o=1.1,f=-1.2) USER MOD Single : A 14 SER OG : rot 78:sc= 0.441 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 49:sc= -0.0407! USER MOD Single : A 24 THR OG1 : rot 62:sc= 1.24 USER MOD Single : A 26 GLN : amide:sc= -0.19 K(o=-0.19,f=-1.4!) USER MOD Single : A 29 ASN : amide:sc= -2.38 K(o=-2.4,f=-6!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 150:sc= -0.37 USER MOD Single : A 33 SER OG : rot 180:sc= -0.123 USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -7.539 7.115 2.349 1.00 0.00 N ATOM 2 CA THR A 1 -7.531 5.654 2.056 1.00 0.00 C ATOM 3 C THR A 1 -6.877 5.401 0.696 1.00 0.00 C ATOM 4 O THR A 1 -6.476 6.324 0.017 1.00 0.00 O ATOM 5 CB THR A 1 -8.954 5.105 2.027 1.00 0.00 C ATOM 6 OG1 THR A 1 -9.793 6.252 2.121 1.00 0.00 O ATOM 7 CG2 THR A 1 -9.262 4.273 3.269 1.00 0.00 C ATOM 0 H1 THR A 1 -7.109 7.285 3.281 1.00 0.00 H new ATOM 0 H2 THR A 1 -6.994 7.618 1.620 1.00 0.00 H new ATOM 0 H3 THR A 1 -8.519 7.463 2.351 1.00 0.00 H new ATOM 0 HA THR A 1 -6.967 5.151 2.842 1.00 0.00 H new ATOM 0 HB THR A 1 -9.094 4.491 1.137 1.00 0.00 H new ATOM 0 HG1 THR A 1 -10.732 5.972 2.106 1.00 0.00 H new ATOM 0 HG21 THR A 1 -10.284 3.899 3.212 1.00 0.00 H new ATOM 0 HG22 THR A 1 -8.571 3.432 3.324 1.00 0.00 H new ATOM 0 HG23 THR A 1 -9.151 4.893 4.159 1.00 0.00 H new ATOM 17 N GLN A 2 -6.784 4.145 0.339 1.00 0.00 N ATOM 18 CA GLN A 2 -6.173 3.783 -0.974 1.00 0.00 C ATOM 19 C GLN A 2 -7.089 2.798 -1.710 1.00 0.00 C ATOM 20 O GLN A 2 -7.995 2.246 -1.121 1.00 0.00 O ATOM 21 CB GLN A 2 -4.811 3.124 -0.726 1.00 0.00 C ATOM 22 CG GLN A 2 -3.712 3.954 -1.401 1.00 0.00 C ATOM 23 CD GLN A 2 -3.585 5.303 -0.691 1.00 0.00 C ATOM 24 OE1 GLN A 2 -4.003 5.465 0.437 1.00 0.00 O ATOM 25 NE2 GLN A 2 -3.012 6.297 -1.316 1.00 0.00 N ATOM 0 H GLN A 2 -7.105 3.356 0.900 1.00 0.00 H new ATOM 0 HA GLN A 2 -6.045 4.680 -1.581 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -4.620 3.050 0.345 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -4.809 2.108 -1.121 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -2.763 3.420 -1.363 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -3.950 4.106 -2.454 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -2.659 6.168 -2.264 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -2.918 7.202 -0.856 1.00 0.00 H new ATOM 34 N SER A 3 -6.835 2.597 -2.976 1.00 0.00 N ATOM 35 CA SER A 3 -7.695 1.661 -3.753 1.00 0.00 C ATOM 36 C SER A 3 -7.039 0.278 -3.874 1.00 0.00 C ATOM 37 O SER A 3 -5.994 0.029 -3.307 1.00 0.00 O ATOM 38 CB SER A 3 -7.894 2.241 -5.148 1.00 0.00 C ATOM 39 OG SER A 3 -6.878 3.226 -5.265 1.00 0.00 O ATOM 0 H SER A 3 -6.078 3.036 -3.500 1.00 0.00 H new ATOM 0 HA SER A 3 -8.648 1.543 -3.237 1.00 0.00 H new ATOM 0 HB2 SER A 3 -7.795 1.474 -5.916 1.00 0.00 H new ATOM 0 HB3 SER A 3 -8.886 2.678 -5.260 1.00 0.00 H new ATOM 0 HG SER A 3 -6.935 3.652 -6.146 1.00 0.00 H new ATOM 45 N HIS A 4 -7.678 -0.592 -4.615 1.00 0.00 N ATOM 46 CA HIS A 4 -7.123 -1.966 -4.796 1.00 0.00 C ATOM 47 C HIS A 4 -5.829 -1.876 -5.624 1.00 0.00 C ATOM 48 O HIS A 4 -5.701 -1.016 -6.473 1.00 0.00 O ATOM 49 CB HIS A 4 -8.177 -2.809 -5.534 1.00 0.00 C ATOM 50 CG HIS A 4 -7.774 -4.293 -5.582 1.00 0.00 C ATOM 51 ND1 HIS A 4 -6.834 -5.007 -4.846 1.00 0.00 N flip ATOM 52 CD2 HIS A 4 -8.325 -5.147 -6.317 1.00 0.00 C flip ATOM 53 CE1 HIS A 4 -6.886 -6.314 -5.207 1.00 0.00 C flip ATOM 54 NE2 HIS A 4 -7.844 -6.307 -6.126 1.00 0.00 N flip ATOM 0 H HIS A 4 -8.557 -0.410 -5.100 1.00 0.00 H new ATOM 0 HA HIS A 4 -6.892 -2.427 -3.836 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -9.141 -2.708 -5.035 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -8.302 -2.431 -6.549 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -9.110 -4.924 -7.024 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -6.300 -7.144 -4.842 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -8.159 -7.140 -6.623 1.00 0.00 H new ATOM 62 N TYR A 5 -4.898 -2.752 -5.360 1.00 0.00 N ATOM 63 CA TYR A 5 -3.605 -2.687 -6.097 1.00 0.00 C ATOM 64 C TYR A 5 -3.015 -1.293 -5.914 1.00 0.00 C ATOM 65 O TYR A 5 -2.262 -0.816 -6.741 1.00 0.00 O ATOM 66 CB TYR A 5 -3.815 -2.949 -7.595 1.00 0.00 C ATOM 67 CG TYR A 5 -4.566 -4.252 -7.818 1.00 0.00 C ATOM 68 CD1 TYR A 5 -3.957 -5.447 -7.538 1.00 0.00 C ATOM 69 CD2 TYR A 5 -5.855 -4.250 -8.306 1.00 0.00 C ATOM 70 CE1 TYR A 5 -4.625 -6.639 -7.741 1.00 0.00 C ATOM 71 CE2 TYR A 5 -6.525 -5.437 -8.512 1.00 0.00 C ATOM 72 CZ TYR A 5 -5.914 -6.642 -8.230 1.00 0.00 C ATOM 73 OH TYR A 5 -6.584 -7.832 -8.432 1.00 0.00 O ATOM 0 H TYR A 5 -4.975 -3.502 -4.673 1.00 0.00 H new ATOM 0 HA TYR A 5 -2.932 -3.449 -5.704 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -4.372 -2.123 -8.038 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -2.850 -2.990 -8.100 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -2.947 -5.457 -7.156 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -6.343 -3.313 -8.528 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -4.134 -7.574 -7.515 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -7.534 -5.424 -8.896 1.00 0.00 H new ATOM 0 HH TYR A 5 -7.482 -7.647 -8.779 1.00 0.00 H new ATOM 83 N GLY A 6 -3.382 -0.669 -4.824 1.00 0.00 N ATOM 84 CA GLY A 6 -2.878 0.698 -4.548 1.00 0.00 C ATOM 85 C GLY A 6 -1.667 0.667 -3.609 1.00 0.00 C ATOM 86 O GLY A 6 -1.579 -0.167 -2.730 1.00 0.00 O ATOM 0 H GLY A 6 -4.009 -1.052 -4.117 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -2.602 1.182 -5.485 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -3.672 1.297 -4.102 1.00 0.00 H new ATOM 90 N GLN A 7 -0.763 1.581 -3.818 1.00 0.00 N ATOM 91 CA GLN A 7 0.445 1.629 -2.955 1.00 0.00 C ATOM 92 C GLN A 7 0.112 2.250 -1.597 1.00 0.00 C ATOM 93 O GLN A 7 -0.264 3.404 -1.517 1.00 0.00 O ATOM 94 CB GLN A 7 1.501 2.484 -3.637 1.00 0.00 C ATOM 95 CG GLN A 7 2.668 2.664 -2.673 1.00 0.00 C ATOM 96 CD GLN A 7 3.943 2.944 -3.459 1.00 0.00 C ATOM 97 OE1 GLN A 7 3.910 3.274 -4.627 1.00 0.00 O ATOM 98 NE2 GLN A 7 5.086 2.818 -2.852 1.00 0.00 N ATOM 0 H GLN A 7 -0.809 2.294 -4.546 1.00 0.00 H new ATOM 0 HA GLN A 7 0.810 0.614 -2.801 1.00 0.00 H new ATOM 0 HB2 GLN A 7 1.839 2.007 -4.557 1.00 0.00 H new ATOM 0 HB3 GLN A 7 1.085 3.452 -3.914 1.00 0.00 H new ATOM 0 HG2 GLN A 7 2.463 3.487 -1.988 1.00 0.00 H new ATOM 0 HG3 GLN A 7 2.793 1.767 -2.066 1.00 0.00 H new ATOM 0 HE21 GLN A 7 5.115 2.541 -1.871 1.00 0.00 H new ATOM 0 HE22 GLN A 7 5.954 2.996 -3.357 1.00 0.00 H new ATOM 107 N CYS A 8 0.261 1.472 -0.558 1.00 0.00 N ATOM 108 CA CYS A 8 -0.030 1.985 0.795 1.00 0.00 C ATOM 109 C CYS A 8 1.257 2.255 1.559 1.00 0.00 C ATOM 110 O CYS A 8 1.249 2.948 2.552 1.00 0.00 O ATOM 111 CB CYS A 8 -0.808 0.924 1.540 1.00 0.00 C ATOM 112 SG CYS A 8 -0.405 -0.798 1.179 1.00 0.00 S ATOM 0 H CYS A 8 0.573 0.502 -0.597 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.594 2.914 0.711 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.666 1.088 2.608 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.868 1.074 1.333 1.00 0.00 H new ATOM 117 N GLY A 9 2.340 1.694 1.096 1.00 0.00 N ATOM 118 CA GLY A 9 3.621 1.915 1.817 1.00 0.00 C ATOM 119 C GLY A 9 4.822 1.859 0.874 1.00 0.00 C ATOM 120 O GLY A 9 4.670 1.850 -0.329 1.00 0.00 O ATOM 0 H GLY A 9 2.393 1.104 0.266 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.595 2.884 2.315 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.735 1.160 2.595 1.00 0.00 H new ATOM 124 N GLY A 10 5.992 1.810 1.458 1.00 0.00 N ATOM 125 CA GLY A 10 7.231 1.770 0.643 1.00 0.00 C ATOM 126 C GLY A 10 8.050 3.041 0.868 1.00 0.00 C ATOM 127 O GLY A 10 7.516 4.128 0.854 1.00 0.00 O ATOM 0 H GLY A 10 6.137 1.796 2.468 1.00 0.00 H new ATOM 0 HA2 GLY A 10 7.823 0.895 0.910 1.00 0.00 H new ATOM 0 HA3 GLY A 10 6.978 1.673 -0.413 1.00 0.00 H new ATOM 131 N ILE A 11 9.326 2.883 1.071 1.00 0.00 N ATOM 132 CA ILE A 11 10.168 4.086 1.303 1.00 0.00 C ATOM 133 C ILE A 11 9.840 5.160 0.270 1.00 0.00 C ATOM 134 O ILE A 11 9.503 4.865 -0.859 1.00 0.00 O ATOM 135 CB ILE A 11 11.645 3.691 1.215 1.00 0.00 C ATOM 136 CG1 ILE A 11 11.955 2.773 2.405 1.00 0.00 C ATOM 137 CG2 ILE A 11 12.530 4.955 1.291 1.00 0.00 C ATOM 138 CD1 ILE A 11 13.417 2.342 2.356 1.00 0.00 C ATOM 0 H ILE A 11 9.816 1.989 1.086 1.00 0.00 H new ATOM 0 HA ILE A 11 9.964 4.490 2.294 1.00 0.00 H new ATOM 0 HB ILE A 11 11.847 3.181 0.273 1.00 0.00 H new ATOM 0 HG12 ILE A 11 11.751 3.293 3.341 1.00 0.00 H new ATOM 0 HG13 ILE A 11 11.307 1.897 2.379 1.00 0.00 H new ATOM 0 HG21 ILE A 11 13.580 4.668 1.228 1.00 0.00 H new ATOM 0 HG22 ILE A 11 12.285 5.621 0.463 1.00 0.00 H new ATOM 0 HG23 ILE A 11 12.350 5.469 2.235 1.00 0.00 H new ATOM 0 HD11 ILE A 11 13.633 1.690 3.203 1.00 0.00 H new ATOM 0 HD12 ILE A 11 13.607 1.805 1.427 1.00 0.00 H new ATOM 0 HD13 ILE A 11 14.058 3.223 2.403 1.00 0.00 H new ATOM 150 N GLY A 12 9.951 6.385 0.685 1.00 0.00 N ATOM 151 CA GLY A 12 9.639 7.497 -0.238 1.00 0.00 C ATOM 152 C GLY A 12 8.119 7.695 -0.361 1.00 0.00 C ATOM 153 O GLY A 12 7.663 8.680 -0.903 1.00 0.00 O ATOM 0 H GLY A 12 10.244 6.662 1.622 1.00 0.00 H new ATOM 0 HA2 GLY A 12 10.102 8.416 0.123 1.00 0.00 H new ATOM 0 HA3 GLY A 12 10.064 7.290 -1.220 1.00 0.00 H new ATOM 157 N TYR A 13 7.370 6.749 0.149 1.00 0.00 N ATOM 158 CA TYR A 13 5.884 6.870 0.064 1.00 0.00 C ATOM 159 C TYR A 13 5.348 7.759 1.181 1.00 0.00 C ATOM 160 O TYR A 13 5.376 7.387 2.338 1.00 0.00 O ATOM 161 CB TYR A 13 5.253 5.480 0.199 1.00 0.00 C ATOM 162 CG TYR A 13 3.743 5.591 -0.038 1.00 0.00 C ATOM 163 CD1 TYR A 13 3.251 5.885 -1.295 1.00 0.00 C ATOM 164 CD2 TYR A 13 2.847 5.400 1.000 1.00 0.00 C ATOM 165 CE1 TYR A 13 1.893 5.984 -1.512 1.00 0.00 C ATOM 166 CE2 TYR A 13 1.496 5.499 0.780 1.00 0.00 C ATOM 167 CZ TYR A 13 1.005 5.789 -0.475 1.00 0.00 C ATOM 168 OH TYR A 13 -0.355 5.875 -0.688 1.00 0.00 O ATOM 0 H TYR A 13 7.718 5.910 0.614 1.00 0.00 H new ATOM 0 HA TYR A 13 5.630 7.314 -0.898 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.697 4.793 -0.522 1.00 0.00 H new ATOM 0 HB3 TYR A 13 5.449 5.072 1.191 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.936 6.039 -2.115 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.214 5.171 1.990 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.523 6.216 -2.500 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.809 5.348 1.600 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.683 5.027 -1.055 1.00 0.00 H new ATOM 178 N SER A 14 4.871 8.917 0.805 1.00 0.00 N ATOM 179 CA SER A 14 4.307 9.854 1.817 1.00 0.00 C ATOM 180 C SER A 14 2.794 9.969 1.617 1.00 0.00 C ATOM 181 O SER A 14 2.276 11.043 1.376 1.00 0.00 O ATOM 182 CB SER A 14 4.953 11.229 1.640 1.00 0.00 C ATOM 183 OG SER A 14 4.657 11.584 0.298 1.00 0.00 O ATOM 0 H SER A 14 4.848 9.253 -0.158 1.00 0.00 H new ATOM 0 HA SER A 14 4.510 9.480 2.820 1.00 0.00 H new ATOM 0 HB2 SER A 14 4.544 11.954 2.343 1.00 0.00 H new ATOM 0 HB3 SER A 14 6.028 11.189 1.813 1.00 0.00 H new ATOM 0 HG SER A 14 3.727 11.886 0.237 1.00 0.00 H new ATOM 189 N GLY A 15 2.123 8.847 1.716 1.00 0.00 N ATOM 190 CA GLY A 15 0.651 8.839 1.531 1.00 0.00 C ATOM 191 C GLY A 15 -0.025 7.938 2.581 1.00 0.00 C ATOM 192 O GLY A 15 0.637 7.343 3.412 1.00 0.00 O ATOM 0 H GLY A 15 2.539 7.938 1.918 1.00 0.00 H new ATOM 0 HA2 GLY A 15 0.264 9.855 1.613 1.00 0.00 H new ATOM 0 HA3 GLY A 15 0.407 8.485 0.529 1.00 0.00 H new ATOM 196 N PRO A 16 -1.339 7.862 2.521 1.00 0.00 N ATOM 197 CA PRO A 16 -2.095 7.040 3.454 1.00 0.00 C ATOM 198 C PRO A 16 -1.718 5.582 3.308 1.00 0.00 C ATOM 199 O PRO A 16 -1.396 5.127 2.231 1.00 0.00 O ATOM 200 CB PRO A 16 -3.564 7.228 3.076 1.00 0.00 C ATOM 201 CG PRO A 16 -3.606 8.227 1.895 1.00 0.00 C ATOM 202 CD PRO A 16 -2.150 8.584 1.534 1.00 0.00 C ATOM 0 HA PRO A 16 -1.893 7.329 4.486 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -4.013 6.276 2.792 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -4.134 7.609 3.923 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -4.116 7.786 1.038 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -4.163 9.123 2.171 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -1.906 8.275 0.518 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -1.979 9.659 1.590 1.00 0.00 H new ATOM 210 N THR A 17 -1.800 4.883 4.389 1.00 0.00 N ATOM 211 CA THR A 17 -1.426 3.442 4.373 1.00 0.00 C ATOM 212 C THR A 17 -2.664 2.565 4.552 1.00 0.00 C ATOM 213 O THR A 17 -2.617 1.370 4.341 1.00 0.00 O ATOM 214 CB THR A 17 -0.432 3.183 5.507 1.00 0.00 C ATOM 215 OG1 THR A 17 -1.160 3.462 6.700 1.00 0.00 O ATOM 216 CG2 THR A 17 0.715 4.198 5.481 1.00 0.00 C ATOM 0 H THR A 17 -2.111 5.241 5.292 1.00 0.00 H new ATOM 0 HA THR A 17 -0.971 3.194 3.414 1.00 0.00 H new ATOM 0 HB THR A 17 -0.028 2.174 5.429 1.00 0.00 H new ATOM 0 HG1 THR A 17 -0.582 3.315 7.478 1.00 0.00 H new ATOM 0 HG21 THR A 17 1.405 3.988 6.298 1.00 0.00 H new ATOM 0 HG22 THR A 17 1.245 4.124 4.531 1.00 0.00 H new ATOM 0 HG23 THR A 17 0.313 5.205 5.595 1.00 0.00 H new ATOM 224 N VAL A 18 -3.750 3.177 4.936 1.00 0.00 N ATOM 225 CA VAL A 18 -5.000 2.392 5.112 1.00 0.00 C ATOM 226 C VAL A 18 -5.608 2.088 3.740 1.00 0.00 C ATOM 227 O VAL A 18 -6.122 2.967 3.081 1.00 0.00 O ATOM 228 CB VAL A 18 -5.994 3.212 5.939 1.00 0.00 C ATOM 229 CG1 VAL A 18 -7.221 2.352 6.242 1.00 0.00 C ATOM 230 CG2 VAL A 18 -5.333 3.628 7.256 1.00 0.00 C ATOM 0 H VAL A 18 -3.825 4.175 5.133 1.00 0.00 H new ATOM 0 HA VAL A 18 -4.778 1.456 5.625 1.00 0.00 H new ATOM 0 HB VAL A 18 -6.293 4.100 5.382 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -7.934 2.929 6.831 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -7.689 2.043 5.307 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -6.917 1.469 6.804 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -6.037 4.212 7.848 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -5.041 2.738 7.814 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.449 4.230 7.045 1.00 0.00 H new ATOM 240 N CYS A 19 -5.540 0.849 3.342 1.00 0.00 N ATOM 241 CA CYS A 19 -6.099 0.480 2.005 1.00 0.00 C ATOM 242 C CYS A 19 -7.624 0.549 2.021 1.00 0.00 C ATOM 243 O CYS A 19 -8.242 0.460 3.064 1.00 0.00 O ATOM 244 CB CYS A 19 -5.672 -0.935 1.660 1.00 0.00 C ATOM 245 SG CYS A 19 -3.897 -1.291 1.590 1.00 0.00 S ATOM 0 H CYS A 19 -5.128 0.082 3.874 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.722 1.183 1.262 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -6.119 -1.607 2.392 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -6.102 -1.187 0.691 1.00 0.00 H new ATOM 250 N ALA A 20 -8.205 0.714 0.864 1.00 0.00 N ATOM 251 CA ALA A 20 -9.690 0.774 0.801 1.00 0.00 C ATOM 252 C ALA A 20 -10.272 -0.451 1.498 1.00 0.00 C ATOM 253 O ALA A 20 -9.642 -1.484 1.554 1.00 0.00 O ATOM 254 CB ALA A 20 -10.135 0.777 -0.665 1.00 0.00 C ATOM 0 H ALA A 20 -7.722 0.809 -0.029 1.00 0.00 H new ATOM 0 HA ALA A 20 -10.041 1.681 1.294 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -11.223 0.821 -0.715 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -9.713 1.645 -1.172 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -9.786 -0.133 -1.153 1.00 0.00 H new ATOM 260 N SER A 21 -11.450 -0.323 2.022 1.00 0.00 N ATOM 261 CA SER A 21 -12.046 -1.498 2.704 1.00 0.00 C ATOM 262 C SER A 21 -12.029 -2.702 1.775 1.00 0.00 C ATOM 263 O SER A 21 -12.062 -2.561 0.569 1.00 0.00 O ATOM 264 CB SER A 21 -13.483 -1.190 3.099 1.00 0.00 C ATOM 265 OG SER A 21 -14.260 -2.068 2.297 1.00 0.00 O ATOM 0 H SER A 21 -12.018 0.524 2.011 1.00 0.00 H new ATOM 0 HA SER A 21 -11.461 -1.721 3.596 1.00 0.00 H new ATOM 0 HB2 SER A 21 -13.651 -1.367 4.161 1.00 0.00 H new ATOM 0 HB3 SER A 21 -13.734 -0.147 2.906 1.00 0.00 H new ATOM 0 HG SER A 21 -15.211 -1.934 2.492 1.00 0.00 H new ATOM 271 N GLY A 22 -11.978 -3.859 2.355 1.00 0.00 N ATOM 272 CA GLY A 22 -11.960 -5.087 1.527 1.00 0.00 C ATOM 273 C GLY A 22 -10.524 -5.514 1.171 1.00 0.00 C ATOM 274 O GLY A 22 -10.299 -6.639 0.770 1.00 0.00 O ATOM 0 H GLY A 22 -11.948 -4.009 3.363 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -12.457 -5.895 2.064 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -12.526 -4.917 0.611 1.00 0.00 H new ATOM 278 N THR A 23 -9.588 -4.605 1.323 1.00 0.00 N ATOM 279 CA THR A 23 -8.163 -4.942 0.992 1.00 0.00 C ATOM 280 C THR A 23 -7.259 -4.769 2.206 1.00 0.00 C ATOM 281 O THR A 23 -7.698 -4.403 3.279 1.00 0.00 O ATOM 282 CB THR A 23 -7.667 -4.009 -0.119 1.00 0.00 C ATOM 283 OG1 THR A 23 -8.360 -2.785 0.090 1.00 0.00 O ATOM 284 CG2 THR A 23 -8.108 -4.495 -1.489 1.00 0.00 C ATOM 0 H THR A 23 -9.745 -3.655 1.658 1.00 0.00 H new ATOM 0 HA THR A 23 -8.127 -5.983 0.670 1.00 0.00 H new ATOM 0 HB THR A 23 -6.579 -3.942 -0.089 1.00 0.00 H new ATOM 0 HG1 THR A 23 -8.285 -2.523 1.031 1.00 0.00 H new ATOM 0 HG21 THR A 23 -7.740 -3.811 -2.254 1.00 0.00 H new ATOM 0 HG22 THR A 23 -7.705 -5.491 -1.669 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.197 -4.532 -1.529 1.00 0.00 H new ATOM 292 N THR A 24 -6.005 -5.042 1.997 1.00 0.00 N ATOM 293 CA THR A 24 -5.014 -4.904 3.098 1.00 0.00 C ATOM 294 C THR A 24 -3.668 -4.493 2.509 1.00 0.00 C ATOM 295 O THR A 24 -3.451 -4.624 1.320 1.00 0.00 O ATOM 296 CB THR A 24 -4.863 -6.244 3.817 1.00 0.00 C ATOM 297 OG1 THR A 24 -5.428 -7.202 2.926 1.00 0.00 O ATOM 298 CG2 THR A 24 -5.721 -6.306 5.078 1.00 0.00 C ATOM 0 H THR A 24 -5.620 -5.357 1.106 1.00 0.00 H new ATOM 0 HA THR A 24 -5.354 -4.148 3.806 1.00 0.00 H new ATOM 0 HB THR A 24 -3.819 -6.406 4.083 1.00 0.00 H new ATOM 0 HG1 THR A 24 -4.918 -7.211 2.089 1.00 0.00 H new ATOM 0 HG21 THR A 24 -5.587 -7.273 5.562 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.420 -5.513 5.763 1.00 0.00 H new ATOM 0 HG23 THR A 24 -6.770 -6.176 4.811 1.00 0.00 H new ATOM 306 N CYS A 25 -2.789 -4.007 3.336 1.00 0.00 N ATOM 307 CA CYS A 25 -1.472 -3.584 2.800 1.00 0.00 C ATOM 308 C CYS A 25 -0.486 -4.746 2.826 1.00 0.00 C ATOM 309 O CYS A 25 -0.433 -5.496 3.781 1.00 0.00 O ATOM 310 CB CYS A 25 -0.927 -2.437 3.639 1.00 0.00 C ATOM 311 SG CYS A 25 0.405 -1.470 2.906 1.00 0.00 S ATOM 0 H CYS A 25 -2.922 -3.886 4.340 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.602 -3.258 1.768 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.751 -1.762 3.871 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.572 -2.845 4.586 1.00 0.00 H new ATOM 316 N GLN A 26 0.277 -4.866 1.768 1.00 0.00 N ATOM 317 CA GLN A 26 1.277 -5.966 1.692 1.00 0.00 C ATOM 318 C GLN A 26 2.642 -5.408 1.276 1.00 0.00 C ATOM 319 O GLN A 26 2.855 -5.046 0.127 1.00 0.00 O ATOM 320 CB GLN A 26 0.803 -6.993 0.659 1.00 0.00 C ATOM 321 CG GLN A 26 -0.570 -7.537 1.097 1.00 0.00 C ATOM 322 CD GLN A 26 -0.602 -9.071 0.984 1.00 0.00 C ATOM 323 OE1 GLN A 26 0.399 -9.745 1.123 1.00 0.00 O ATOM 324 NE2 GLN A 26 -1.739 -9.660 0.747 1.00 0.00 N ATOM 0 H GLN A 26 0.248 -4.249 0.956 1.00 0.00 H new ATOM 0 HA GLN A 26 1.376 -6.439 2.669 1.00 0.00 H new ATOM 0 HB2 GLN A 26 0.730 -6.532 -0.326 1.00 0.00 H new ATOM 0 HB3 GLN A 26 1.523 -7.807 0.577 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -0.775 -7.238 2.125 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -1.354 -7.104 0.476 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -2.586 -9.104 0.629 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -1.782 -10.677 0.680 1.00 0.00 H new ATOM 333 N VAL A 27 3.535 -5.339 2.230 1.00 0.00 N ATOM 334 CA VAL A 27 4.895 -4.813 1.934 1.00 0.00 C ATOM 335 C VAL A 27 5.580 -5.690 0.898 1.00 0.00 C ATOM 336 O VAL A 27 5.867 -6.843 1.154 1.00 0.00 O ATOM 337 CB VAL A 27 5.716 -4.819 3.230 1.00 0.00 C ATOM 338 CG1 VAL A 27 7.086 -4.166 2.975 1.00 0.00 C ATOM 339 CG2 VAL A 27 4.959 -4.032 4.306 1.00 0.00 C ATOM 0 H VAL A 27 3.379 -5.624 3.197 1.00 0.00 H new ATOM 0 HA VAL A 27 4.817 -3.799 1.541 1.00 0.00 H new ATOM 0 HB VAL A 27 5.867 -5.845 3.566 1.00 0.00 H new ATOM 0 HG11 VAL A 27 7.668 -4.171 3.896 1.00 0.00 H new ATOM 0 HG12 VAL A 27 7.618 -4.726 2.206 1.00 0.00 H new ATOM 0 HG13 VAL A 27 6.943 -3.138 2.642 1.00 0.00 H new ATOM 0 HG21 VAL A 27 5.536 -4.032 5.230 1.00 0.00 H new ATOM 0 HG22 VAL A 27 4.812 -3.006 3.970 1.00 0.00 H new ATOM 0 HG23 VAL A 27 3.990 -4.498 4.484 1.00 0.00 H new ATOM 349 N LEU A 28 5.837 -5.136 -0.256 1.00 0.00 N ATOM 350 CA LEU A 28 6.495 -5.958 -1.298 1.00 0.00 C ATOM 351 C LEU A 28 7.979 -6.030 -0.989 1.00 0.00 C ATOM 352 O LEU A 28 8.569 -7.092 -0.930 1.00 0.00 O ATOM 353 CB LEU A 28 6.356 -5.291 -2.673 1.00 0.00 C ATOM 354 CG LEU A 28 6.386 -6.403 -3.751 1.00 0.00 C ATOM 355 CD1 LEU A 28 4.977 -6.990 -3.911 1.00 0.00 C ATOM 356 CD2 LEU A 28 6.805 -5.844 -5.108 1.00 0.00 C ATOM 0 H LEU A 28 5.624 -4.172 -0.514 1.00 0.00 H new ATOM 0 HA LEU A 28 6.031 -6.944 -1.310 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.424 -4.729 -2.731 1.00 0.00 H new ATOM 0 HB3 LEU A 28 7.167 -4.581 -2.836 1.00 0.00 H new ATOM 0 HG LEU A 28 7.101 -7.160 -3.430 1.00 0.00 H new ATOM 0 HD11 LEU A 28 4.993 -7.773 -4.669 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.648 -7.411 -2.961 1.00 0.00 H new ATOM 0 HD13 LEU A 28 4.288 -6.203 -4.217 1.00 0.00 H new ATOM 0 HD21 LEU A 28 6.817 -6.647 -5.844 1.00 0.00 H new ATOM 0 HD22 LEU A 28 6.097 -5.076 -5.420 1.00 0.00 H new ATOM 0 HD23 LEU A 28 7.801 -5.408 -5.030 1.00 0.00 H new ATOM 368 N ASN A 29 8.544 -4.877 -0.799 1.00 0.00 N ATOM 369 CA ASN A 29 9.990 -4.792 -0.510 1.00 0.00 C ATOM 370 C ASN A 29 10.269 -3.419 0.192 1.00 0.00 C ATOM 371 O ASN A 29 9.366 -2.618 0.313 1.00 0.00 O ATOM 372 CB ASN A 29 10.720 -4.945 -1.854 1.00 0.00 C ATOM 373 CG ASN A 29 10.589 -3.664 -2.672 1.00 0.00 C ATOM 374 OD1 ASN A 29 11.376 -2.750 -2.540 1.00 0.00 O ATOM 375 ND2 ASN A 29 9.602 -3.554 -3.538 1.00 0.00 N ATOM 0 H ASN A 29 8.058 -3.981 -0.833 1.00 0.00 H new ATOM 0 HA ASN A 29 10.344 -5.572 0.165 1.00 0.00 H new ATOM 0 HB2 ASN A 29 11.773 -5.169 -1.681 1.00 0.00 H new ATOM 0 HB3 ASN A 29 10.302 -5.785 -2.410 1.00 0.00 H new ATOM 0 HD21 ASN A 29 9.503 -2.704 -4.093 1.00 0.00 H new ATOM 0 HD22 ASN A 29 8.937 -4.319 -3.653 1.00 0.00 H new ATOM 382 N PRO A 30 11.500 -3.165 0.644 1.00 0.00 N ATOM 383 CA PRO A 30 11.800 -1.917 1.373 1.00 0.00 C ATOM 384 C PRO A 30 11.655 -0.661 0.506 1.00 0.00 C ATOM 385 O PRO A 30 12.270 0.350 0.781 1.00 0.00 O ATOM 386 CB PRO A 30 13.261 -2.075 1.836 1.00 0.00 C ATOM 387 CG PRO A 30 13.702 -3.520 1.461 1.00 0.00 C ATOM 388 CD PRO A 30 12.664 -4.056 0.471 1.00 0.00 C ATOM 0 HA PRO A 30 11.096 -1.778 2.194 1.00 0.00 H new ATOM 0 HB2 PRO A 30 13.901 -1.338 1.351 1.00 0.00 H new ATOM 0 HB3 PRO A 30 13.345 -1.913 2.911 1.00 0.00 H new ATOM 0 HG2 PRO A 30 14.696 -3.517 1.015 1.00 0.00 H new ATOM 0 HG3 PRO A 30 13.752 -4.151 2.348 1.00 0.00 H new ATOM 0 HD2 PRO A 30 13.038 -4.027 -0.552 1.00 0.00 H new ATOM 0 HD3 PRO A 30 12.407 -5.093 0.687 1.00 0.00 H new ATOM 396 N TYR A 31 10.853 -0.741 -0.520 1.00 0.00 N ATOM 397 CA TYR A 31 10.660 0.453 -1.379 1.00 0.00 C ATOM 398 C TYR A 31 9.280 0.425 -2.043 1.00 0.00 C ATOM 399 O TYR A 31 9.002 1.223 -2.920 1.00 0.00 O ATOM 400 CB TYR A 31 11.725 0.434 -2.467 1.00 0.00 C ATOM 401 CG TYR A 31 13.120 0.448 -1.835 1.00 0.00 C ATOM 402 CD1 TYR A 31 13.701 1.635 -1.433 1.00 0.00 C ATOM 403 CD2 TYR A 31 13.819 -0.728 -1.661 1.00 0.00 C ATOM 404 CE1 TYR A 31 14.962 1.642 -0.868 1.00 0.00 C ATOM 405 CE2 TYR A 31 15.078 -0.721 -1.096 1.00 0.00 C ATOM 406 CZ TYR A 31 15.659 0.463 -0.696 1.00 0.00 C ATOM 407 OH TYR A 31 16.920 0.469 -0.134 1.00 0.00 O ATOM 0 H TYR A 31 10.330 -1.572 -0.796 1.00 0.00 H new ATOM 0 HA TYR A 31 10.737 1.352 -0.767 1.00 0.00 H new ATOM 0 HB2 TYR A 31 11.607 -0.454 -3.088 1.00 0.00 H new ATOM 0 HB3 TYR A 31 11.604 1.298 -3.121 1.00 0.00 H new ATOM 0 HD1 TYR A 31 13.166 2.564 -1.561 1.00 0.00 H new ATOM 0 HD2 TYR A 31 13.377 -1.664 -1.970 1.00 0.00 H new ATOM 0 HE1 TYR A 31 15.406 2.577 -0.559 1.00 0.00 H new ATOM 0 HE2 TYR A 31 15.612 -1.651 -0.966 1.00 0.00 H new ATOM 0 HH TYR A 31 17.262 -0.448 -0.088 1.00 0.00 H new ATOM 417 N TYR A 32 8.435 -0.481 -1.615 1.00 0.00 N ATOM 418 CA TYR A 32 7.085 -0.565 -2.250 1.00 0.00 C ATOM 419 C TYR A 32 6.147 -1.486 -1.480 1.00 0.00 C ATOM 420 O TYR A 32 6.524 -2.575 -1.094 1.00 0.00 O ATOM 421 CB TYR A 32 7.259 -1.157 -3.634 1.00 0.00 C ATOM 422 CG TYR A 32 5.900 -1.381 -4.281 1.00 0.00 C ATOM 423 CD1 TYR A 32 5.041 -0.336 -4.541 1.00 0.00 C ATOM 424 CD2 TYR A 32 5.525 -2.640 -4.612 1.00 0.00 C ATOM 425 CE1 TYR A 32 3.815 -0.580 -5.132 1.00 0.00 C ATOM 426 CE2 TYR A 32 4.326 -2.897 -5.185 1.00 0.00 C ATOM 427 CZ TYR A 32 3.447 -1.870 -5.460 1.00 0.00 C ATOM 428 OH TYR A 32 2.228 -2.122 -6.056 1.00 0.00 O ATOM 0 H TYR A 32 8.616 -1.153 -0.869 1.00 0.00 H new ATOM 0 HA TYR A 32 6.656 0.437 -2.268 1.00 0.00 H new ATOM 0 HB2 TYR A 32 7.859 -0.488 -4.251 1.00 0.00 H new ATOM 0 HB3 TYR A 32 7.800 -2.101 -3.569 1.00 0.00 H new ATOM 0 HD1 TYR A 32 5.325 0.674 -4.283 1.00 0.00 H new ATOM 0 HD2 TYR A 32 6.200 -3.459 -4.414 1.00 0.00 H new ATOM 0 HE1 TYR A 32 3.143 0.240 -5.338 1.00 0.00 H new ATOM 0 HE2 TYR A 32 4.055 -3.914 -5.429 1.00 0.00 H new ATOM 0 HH TYR A 32 2.302 -2.912 -6.631 1.00 0.00 H new ATOM 438 N SER A 33 4.944 -1.030 -1.274 1.00 0.00 N ATOM 439 CA SER A 33 3.945 -1.880 -0.587 1.00 0.00 C ATOM 440 C SER A 33 2.605 -1.747 -1.283 1.00 0.00 C ATOM 441 O SER A 33 1.988 -0.693 -1.254 1.00 0.00 O ATOM 442 CB SER A 33 3.786 -1.434 0.834 1.00 0.00 C ATOM 443 OG SER A 33 5.114 -1.370 1.337 1.00 0.00 O ATOM 0 H SER A 33 4.613 -0.106 -1.553 1.00 0.00 H new ATOM 0 HA SER A 33 4.285 -2.915 -0.615 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.292 -0.464 0.893 1.00 0.00 H new ATOM 0 HB3 SER A 33 3.179 -2.136 1.405 1.00 0.00 H new ATOM 0 HG SER A 33 5.096 -1.080 2.273 1.00 0.00 H new ATOM 449 N GLN A 34 2.177 -2.821 -1.875 1.00 0.00 N ATOM 450 CA GLN A 34 0.873 -2.784 -2.626 1.00 0.00 C ATOM 451 C GLN A 34 -0.320 -3.114 -1.717 1.00 0.00 C ATOM 452 O GLN A 34 -0.156 -3.649 -0.641 1.00 0.00 O ATOM 453 CB GLN A 34 0.937 -3.815 -3.760 1.00 0.00 C ATOM 454 CG GLN A 34 -0.287 -3.650 -4.670 1.00 0.00 C ATOM 455 CD GLN A 34 -0.027 -4.357 -6.002 1.00 0.00 C ATOM 456 OE1 GLN A 34 0.331 -5.518 -6.041 1.00 0.00 O ATOM 457 NE2 GLN A 34 -0.196 -3.695 -7.114 1.00 0.00 N ATOM 0 H GLN A 34 2.659 -3.720 -1.879 1.00 0.00 H new ATOM 0 HA GLN A 34 0.728 -1.776 -3.015 1.00 0.00 H new ATOM 0 HB2 GLN A 34 1.853 -3.682 -4.336 1.00 0.00 H new ATOM 0 HB3 GLN A 34 0.964 -4.824 -3.348 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -1.171 -4.069 -4.189 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -0.488 -2.592 -4.840 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -0.496 -2.721 -7.087 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -0.028 -4.152 -8.010 1.00 0.00 H new ATOM 466 N CYS A 35 -1.506 -2.781 -2.189 1.00 0.00 N ATOM 467 CA CYS A 35 -2.743 -3.066 -1.386 1.00 0.00 C ATOM 468 C CYS A 35 -3.526 -4.219 -2.008 1.00 0.00 C ATOM 469 O CYS A 35 -4.036 -4.093 -3.102 1.00 0.00 O ATOM 470 CB CYS A 35 -3.643 -1.825 -1.387 1.00 0.00 C ATOM 471 SG CYS A 35 -3.296 -0.525 -0.182 1.00 0.00 S ATOM 0 H CYS A 35 -1.668 -2.328 -3.088 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.445 -3.329 -0.371 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.597 -1.380 -2.381 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.670 -2.157 -1.234 1.00 0.00 H new ATOM 476 N LEU A 36 -3.620 -5.312 -1.291 1.00 0.00 N ATOM 477 CA LEU A 36 -4.366 -6.488 -1.830 1.00 0.00 C ATOM 478 C LEU A 36 -5.333 -7.028 -0.776 1.00 0.00 C ATOM 479 O LEU A 36 -6.484 -7.207 -1.139 1.00 0.00 O ATOM 480 CB LEU A 36 -3.363 -7.587 -2.200 1.00 0.00 C ATOM 481 CG LEU A 36 -2.349 -7.040 -3.217 1.00 0.00 C ATOM 482 CD1 LEU A 36 -1.277 -8.104 -3.466 1.00 0.00 C ATOM 483 CD2 LEU A 36 -3.063 -6.711 -4.548 1.00 0.00 C ATOM 484 OXT LEU A 36 -4.868 -7.233 0.333 1.00 0.00 O ATOM 0 H LEU A 36 -3.215 -5.439 -0.363 1.00 0.00 H new ATOM 0 HA LEU A 36 -4.932 -6.181 -2.709 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -2.845 -7.936 -1.307 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -3.887 -8.445 -2.620 1.00 0.00 H new ATOM 0 HG LEU A 36 -1.892 -6.131 -2.825 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -0.551 -7.727 -4.187 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -0.771 -8.337 -2.529 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -1.745 -9.006 -3.860 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -2.338 -6.324 -5.264 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -3.521 -7.615 -4.948 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -3.834 -5.961 -4.371 1.00 0.00 H new TER 496 LEU A 36