USER MOD reduce.3.24.130724 H: found=0, std=0, add=278, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 278 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 1 ALA N :NH3+ -177:sc= 0.601 (180deg=0.596) USER MOD Single : A 2 THR OG1 : rot 89:sc= 1.61 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.164 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 HIS : no HD1:sc= -0.223 X(o=-0.22,f=0.037) USER MOD Single : A 14 SER OG : rot 180:sc= 0.082 USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 25 ASN : amide:sc= 1.19 K(o=1.2,f=-6.8!) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= -0.215 K(o=-0.21,f=-1.1!) USER MOD Single : A 40 ASN : amide:sc= -0.173 K(o=-0.17,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 1.488 -0.863 -8.897 1.00 0.00 N ATOM 2 CA ALA A 1 1.989 -0.607 -7.512 1.00 25.00 C ATOM 3 C ALA A 1 2.002 -1.911 -6.723 1.00 25.00 C ATOM 4 O ALA A 1 1.699 -2.949 -7.291 1.00 25.00 O ATOM 5 CB ALA A 1 1.110 0.474 -6.809 1.00 25.00 C ATOM 0 H1 ALA A 1 1.528 0.018 -9.449 1.00 0.00 H new ATOM 0 H2 ALA A 1 2.082 -1.585 -9.353 1.00 0.00 H new ATOM 0 H3 ALA A 1 0.505 -1.200 -8.854 1.00 0.00 H new ATOM 0 HA ALA A 1 3.008 -0.224 -7.560 1.00 25.00 H new ATOM 0 HB1 ALA A 1 1.487 0.650 -5.801 1.00 25.00 H new ATOM 0 HB2 ALA A 1 1.150 1.402 -7.379 1.00 25.00 H new ATOM 0 HB3 ALA A 1 0.079 0.126 -6.755 1.00 25.00 H new ATOM 13 N THR A 2 2.356 -1.869 -5.445 1.00 25.00 N ATOM 14 CA THR A 2 2.460 -3.080 -4.620 1.00 25.00 C ATOM 15 C THR A 2 1.401 -3.107 -3.513 1.00 25.00 C ATOM 16 O THR A 2 0.972 -2.058 -3.022 1.00 25.00 O ATOM 17 CB THR A 2 3.869 -3.182 -3.969 1.00 25.00 C ATOM 18 OG1 THR A 2 3.864 -4.206 -2.982 1.00 25.00 O ATOM 19 CG2 THR A 2 4.265 -1.878 -3.269 1.00 25.00 C ATOM 0 H THR A 2 2.579 -1.006 -4.949 1.00 25.00 H new ATOM 0 HA THR A 2 2.295 -3.929 -5.284 1.00 25.00 H new ATOM 0 HB THR A 2 4.579 -3.397 -4.768 1.00 25.00 H new ATOM 0 HG1 THR A 2 4.090 -5.064 -3.399 1.00 25.00 H new ATOM 0 HG21 THR A 2 5.255 -1.989 -2.827 1.00 25.00 H new ATOM 0 HG22 THR A 2 4.281 -1.065 -3.995 1.00 25.00 H new ATOM 0 HG23 THR A 2 3.541 -1.651 -2.486 1.00 25.00 H new ATOM 27 N CYS A 3 0.960 -4.310 -3.169 1.00 25.00 N ATOM 28 CA CYS A 3 0.006 -4.554 -2.087 1.00 25.00 C ATOM 29 C CYS A 3 0.735 -5.235 -0.909 1.00 25.00 C ATOM 30 O CYS A 3 0.123 -5.621 0.087 1.00 25.00 O ATOM 31 CB CYS A 3 -1.126 -5.450 -2.617 1.00 25.00 C ATOM 32 SG CYS A 3 -2.537 -5.667 -1.486 1.00 25.00 S ATOM 0 H CYS A 3 1.260 -5.163 -3.642 1.00 25.00 H new ATOM 0 HA CYS A 3 -0.420 -3.614 -1.735 1.00 25.00 H new ATOM 0 HB2 CYS A 3 -1.493 -5.029 -3.553 1.00 25.00 H new ATOM 0 HB3 CYS A 3 -0.713 -6.431 -2.849 1.00 25.00 H new ATOM 37 N ASP A 4 2.036 -5.435 -1.067 1.00 25.00 N ATOM 38 CA ASP A 4 2.841 -6.177 -0.094 1.00 25.00 C ATOM 39 C ASP A 4 3.004 -5.456 1.231 1.00 25.00 C ATOM 40 O ASP A 4 3.011 -4.230 1.299 1.00 25.00 O ATOM 41 CB ASP A 4 4.247 -6.416 -0.648 1.00 25.00 C ATOM 42 CG ASP A 4 4.244 -7.336 -1.837 1.00 25.00 C ATOM 43 OD1 ASP A 4 4.029 -8.545 -1.632 1.00 25.00 O ATOM 44 OD2 ASP A 4 4.395 -6.849 -2.981 1.00 25.00 O ATOM 0 H ASP A 4 2.566 -5.091 -1.868 1.00 25.00 H new ATOM 0 HA ASP A 4 2.303 -7.109 0.079 1.00 25.00 H new ATOM 0 HB2 ASP A 4 4.690 -5.461 -0.931 1.00 25.00 H new ATOM 0 HB3 ASP A 4 4.876 -6.840 0.135 1.00 25.00 H new ATOM 49 N LEU A 5 3.251 -6.240 2.271 1.00 25.00 N ATOM 50 CA LEU A 5 3.579 -5.706 3.594 1.00 25.00 C ATOM 51 C LEU A 5 5.090 -5.810 3.759 1.00 25.00 C ATOM 52 O LEU A 5 5.634 -6.220 4.776 1.00 25.00 O ATOM 53 CB LEU A 5 2.810 -6.488 4.684 1.00 25.00 C ATOM 54 CG LEU A 5 2.579 -8.007 4.466 1.00 25.00 C ATOM 55 CD1 LEU A 5 3.868 -8.834 4.472 1.00 25.00 C ATOM 56 CD2 LEU A 5 1.647 -8.548 5.544 1.00 25.00 C ATOM 0 H LEU A 5 3.231 -7.259 2.227 1.00 25.00 H new ATOM 0 HA LEU A 5 3.279 -4.663 3.695 1.00 25.00 H new ATOM 0 HB2 LEU A 5 3.346 -6.364 5.625 1.00 25.00 H new ATOM 0 HB3 LEU A 5 1.835 -6.017 4.808 1.00 25.00 H new ATOM 0 HG LEU A 5 2.138 -8.105 3.474 1.00 25.00 H new ATOM 0 HD11 LEU A 5 3.627 -9.885 4.314 1.00 25.00 H new ATOM 0 HD12 LEU A 5 4.526 -8.489 3.674 1.00 25.00 H new ATOM 0 HD13 LEU A 5 4.371 -8.718 5.432 1.00 25.00 H new ATOM 0 HD21 LEU A 5 1.488 -9.615 5.386 1.00 25.00 H new ATOM 0 HD22 LEU A 5 2.095 -8.389 6.525 1.00 25.00 H new ATOM 0 HD23 LEU A 5 0.691 -8.028 5.493 1.00 25.00 H new ATOM 68 N LEU A 6 5.748 -5.395 2.696 1.00 25.00 N ATOM 69 CA LEU A 6 7.202 -5.450 2.588 1.00 25.00 C ATOM 70 C LEU A 6 7.803 -4.292 3.362 1.00 25.00 C ATOM 71 O LEU A 6 8.880 -4.382 3.934 1.00 25.00 O ATOM 72 CB LEU A 6 7.607 -5.351 1.109 1.00 25.00 C ATOM 73 CG LEU A 6 9.109 -5.454 0.785 1.00 25.00 C ATOM 74 CD1 LEU A 6 9.690 -6.809 1.198 1.00 25.00 C ATOM 75 CD2 LEU A 6 9.313 -5.241 -0.714 1.00 25.00 C ATOM 0 H LEU A 6 5.290 -5.006 1.872 1.00 25.00 H new ATOM 0 HA LEU A 6 7.568 -6.391 2.999 1.00 25.00 H new ATOM 0 HB2 LEU A 6 7.088 -6.139 0.563 1.00 25.00 H new ATOM 0 HB3 LEU A 6 7.242 -4.400 0.721 1.00 25.00 H new ATOM 0 HG LEU A 6 9.633 -4.685 1.353 1.00 25.00 H new ATOM 0 HD11 LEU A 6 10.751 -6.840 0.952 1.00 25.00 H new ATOM 0 HD12 LEU A 6 9.562 -6.948 2.272 1.00 25.00 H new ATOM 0 HD13 LEU A 6 9.171 -7.605 0.665 1.00 25.00 H new ATOM 0 HD21 LEU A 6 10.375 -5.313 -0.951 1.00 25.00 H new ATOM 0 HD22 LEU A 6 8.766 -6.004 -1.268 1.00 25.00 H new ATOM 0 HD23 LEU A 6 8.944 -4.254 -0.995 1.00 25.00 H new ATOM 87 N SER A 7 7.065 -3.198 3.372 1.00 25.00 N ATOM 88 CA SER A 7 7.503 -1.961 4.001 1.00 25.00 C ATOM 89 C SER A 7 7.259 -1.901 5.491 1.00 25.00 C ATOM 90 O SER A 7 7.280 -0.823 6.087 1.00 25.00 O ATOM 91 CB SER A 7 6.726 -0.816 3.382 1.00 25.00 C ATOM 92 OG SER A 7 6.766 -0.886 1.966 1.00 25.00 O ATOM 0 H SER A 7 6.141 -3.140 2.943 1.00 25.00 H new ATOM 0 HA SER A 7 8.579 -1.900 3.840 1.00 25.00 H new ATOM 0 HB2 SER A 7 5.691 -0.847 3.723 1.00 25.00 H new ATOM 0 HB3 SER A 7 7.143 0.134 3.715 1.00 25.00 H new ATOM 0 HG SER A 7 6.257 -0.139 1.587 1.00 25.00 H new ATOM 98 N GLY A 8 6.914 -3.026 6.081 1.00 25.00 N ATOM 99 CA GLY A 8 6.453 -2.984 7.444 1.00 25.00 C ATOM 100 C GLY A 8 4.963 -2.871 7.288 1.00 25.00 C ATOM 101 O GLY A 8 4.289 -3.762 6.773 1.00 25.00 O ATOM 0 H GLY A 8 6.943 -3.951 5.652 1.00 25.00 H new ATOM 0 HA2 GLY A 8 6.735 -3.882 7.994 1.00 25.00 H new ATOM 0 HA3 GLY A 8 6.869 -2.134 7.986 1.00 25.00 H new ATOM 105 N THR A 9 4.442 -1.787 7.826 1.00 25.00 N ATOM 106 CA THR A 9 3.039 -1.474 7.771 1.00 25.00 C ATOM 107 C THR A 9 2.418 -1.583 6.390 1.00 25.00 C ATOM 108 O THR A 9 3.074 -1.602 5.349 1.00 25.00 O ATOM 109 CB THR A 9 2.807 -0.056 8.320 1.00 25.00 C ATOM 110 OG1 THR A 9 1.779 0.627 7.598 1.00 25.00 O ATOM 111 CG2 THR A 9 4.074 0.817 8.270 1.00 25.00 C ATOM 0 H THR A 9 4.997 -1.089 8.322 1.00 25.00 H new ATOM 0 HA THR A 9 2.544 -2.227 8.384 1.00 25.00 H new ATOM 0 HB THR A 9 2.511 -0.199 9.359 1.00 25.00 H new ATOM 0 HG1 THR A 9 1.656 1.524 7.974 1.00 25.00 H new ATOM 0 HG21 THR A 9 3.850 1.806 8.670 1.00 25.00 H new ATOM 0 HG22 THR A 9 4.859 0.353 8.867 1.00 25.00 H new ATOM 0 HG23 THR A 9 4.411 0.911 7.238 1.00 25.00 H new ATOM 119 N GLY A 10 1.112 -1.743 6.446 1.00 25.00 N ATOM 120 CA GLY A 10 0.322 -2.076 5.271 1.00 25.00 C ATOM 121 C GLY A 10 -0.154 -3.512 5.342 1.00 25.00 C ATOM 122 O GLY A 10 -0.707 -4.053 4.387 1.00 25.00 O ATOM 0 H GLY A 10 0.566 -1.647 7.303 1.00 25.00 H new ATOM 0 HA2 GLY A 10 -0.535 -1.406 5.199 1.00 25.00 H new ATOM 0 HA3 GLY A 10 0.918 -1.928 4.371 1.00 25.00 H new ATOM 126 N VAL A 11 0.018 -4.112 6.516 1.00 25.00 N ATOM 127 CA VAL A 11 -0.447 -5.477 6.792 1.00 25.00 C ATOM 128 C VAL A 11 -1.937 -5.567 6.520 1.00 25.00 C ATOM 129 O VAL A 11 -2.428 -6.500 5.882 1.00 25.00 O ATOM 130 CB VAL A 11 -0.129 -5.882 8.250 1.00 25.00 C ATOM 131 CG1 VAL A 11 -0.608 -7.309 8.554 1.00 25.00 C ATOM 132 CG2 VAL A 11 1.385 -5.766 8.524 1.00 25.00 C ATOM 0 H VAL A 11 0.484 -3.669 7.308 1.00 25.00 H new ATOM 0 HA VAL A 11 0.077 -6.171 6.135 1.00 25.00 H new ATOM 0 HB VAL A 11 -0.665 -5.197 8.906 1.00 25.00 H new ATOM 0 HG11 VAL A 11 -0.368 -7.561 9.587 1.00 25.00 H new ATOM 0 HG12 VAL A 11 -1.686 -7.370 8.406 1.00 25.00 H new ATOM 0 HG13 VAL A 11 -0.110 -8.010 7.885 1.00 25.00 H new ATOM 0 HG21 VAL A 11 1.591 -6.055 9.555 1.00 25.00 H new ATOM 0 HG22 VAL A 11 1.929 -6.425 7.847 1.00 25.00 H new ATOM 0 HG23 VAL A 11 1.706 -4.737 8.364 1.00 25.00 H new ATOM 142 N LYS A 12 -2.640 -4.513 6.893 1.00 25.00 N ATOM 143 CA LYS A 12 -3.995 -4.315 6.445 1.00 25.00 C ATOM 144 C LYS A 12 -3.841 -3.795 5.020 1.00 25.00 C ATOM 145 O LYS A 12 -3.466 -2.643 4.811 1.00 25.00 O ATOM 146 CB LYS A 12 -4.697 -3.295 7.331 1.00 25.00 C ATOM 147 CG LYS A 12 -5.106 -3.827 8.719 1.00 25.00 C ATOM 148 CD LYS A 12 -6.212 -4.894 8.640 1.00 25.00 C ATOM 149 CE LYS A 12 -6.688 -5.295 10.043 1.00 25.00 C ATOM 150 NZ LYS A 12 -7.759 -6.360 10.000 1.00 25.00 N ATOM 0 H LYS A 12 -2.287 -3.780 7.509 1.00 25.00 H new ATOM 0 HA LYS A 12 -4.598 -5.222 6.488 1.00 25.00 H new ATOM 0 HB2 LYS A 12 -4.040 -2.436 7.465 1.00 25.00 H new ATOM 0 HB3 LYS A 12 -5.589 -2.938 6.816 1.00 25.00 H new ATOM 0 HG2 LYS A 12 -4.232 -4.251 9.214 1.00 25.00 H new ATOM 0 HG3 LYS A 12 -5.450 -2.997 9.336 1.00 25.00 H new ATOM 0 HD2 LYS A 12 -7.053 -4.510 8.062 1.00 25.00 H new ATOM 0 HD3 LYS A 12 -5.838 -5.772 8.114 1.00 25.00 H new ATOM 0 HE2 LYS A 12 -5.839 -5.659 10.622 1.00 25.00 H new ATOM 0 HE3 LYS A 12 -7.073 -4.416 10.559 1.00 25.00 H new ATOM 0 HZ1 LYS A 12 -8.050 -6.599 10.969 1.00 25.00 H new ATOM 0 HZ2 LYS A 12 -8.580 -6.005 9.470 1.00 25.00 H new ATOM 0 HZ3 LYS A 12 -7.385 -7.210 9.531 1.00 25.00 H new ATOM 164 N HIS A 13 -4.088 -4.665 4.054 1.00 25.00 N ATOM 165 CA HIS A 13 -3.826 -4.384 2.635 1.00 25.00 C ATOM 166 C HIS A 13 -4.657 -3.259 2.006 1.00 25.00 C ATOM 167 O HIS A 13 -4.462 -2.919 0.842 1.00 25.00 O ATOM 168 CB HIS A 13 -3.992 -5.676 1.835 1.00 25.00 C ATOM 169 CG HIS A 13 -2.909 -6.680 2.096 1.00 25.00 C ATOM 170 ND1 HIS A 13 -3.050 -8.053 1.873 1.00 25.00 N ATOM 171 CD2 HIS A 13 -1.636 -6.536 2.556 1.00 25.00 C ATOM 172 CE1 HIS A 13 -1.909 -8.657 2.191 1.00 25.00 C ATOM 173 NE2 HIS A 13 -1.050 -7.761 2.603 1.00 25.00 N ATOM 0 H HIS A 13 -4.478 -5.592 4.224 1.00 25.00 H new ATOM 0 HA HIS A 13 -2.803 -4.010 2.596 1.00 25.00 H new ATOM 0 HB2 HIS A 13 -4.957 -6.122 2.075 1.00 25.00 H new ATOM 0 HB3 HIS A 13 -4.007 -5.437 0.772 1.00 25.00 H new ATOM 0 HD2 HIS A 13 -1.169 -5.603 2.837 1.00 25.00 H new ATOM 0 HE1 HIS A 13 -1.721 -9.718 2.120 1.00 25.00 H new ATOM 0 HE2 HIS A 13 -0.096 -7.951 2.910 1.00 25.00 H new ATOM 182 N SER A 14 -5.486 -2.598 2.802 1.00 25.00 N ATOM 183 CA SER A 14 -6.177 -1.386 2.372 1.00 25.00 C ATOM 184 C SER A 14 -5.184 -0.272 2.058 1.00 25.00 C ATOM 185 O SER A 14 -5.500 0.694 1.374 1.00 25.00 O ATOM 186 CB SER A 14 -7.131 -0.932 3.472 1.00 25.00 C ATOM 187 OG SER A 14 -7.556 -2.054 4.232 1.00 25.00 O ATOM 0 H SER A 14 -5.699 -2.883 3.758 1.00 25.00 H new ATOM 0 HA SER A 14 -6.737 -1.608 1.463 1.00 25.00 H new ATOM 0 HB2 SER A 14 -6.636 -0.209 4.120 1.00 25.00 H new ATOM 0 HB3 SER A 14 -7.994 -0.430 3.034 1.00 25.00 H new ATOM 0 HG SER A 14 -8.167 -1.758 4.939 1.00 25.00 H new ATOM 193 N ALA A 15 -3.957 -0.461 2.516 1.00 25.00 N ATOM 194 CA ALA A 15 -2.863 0.441 2.248 1.00 25.00 C ATOM 195 C ALA A 15 -2.620 0.636 0.746 1.00 25.00 C ATOM 196 O ALA A 15 -2.238 1.714 0.313 1.00 25.00 O ATOM 197 CB ALA A 15 -1.598 -0.069 2.925 1.00 25.00 C ATOM 0 H ALA A 15 -3.695 -1.260 3.093 1.00 25.00 H new ATOM 0 HA ALA A 15 -3.133 1.415 2.656 1.00 25.00 H new ATOM 0 HB1 ALA A 15 -0.775 0.615 2.720 1.00 25.00 H new ATOM 0 HB2 ALA A 15 -1.760 -0.129 4.001 1.00 25.00 H new ATOM 0 HB3 ALA A 15 -1.352 -1.058 2.539 1.00 25.00 H new ATOM 203 N CYS A 16 -2.881 -0.393 -0.046 1.00 25.00 N ATOM 204 CA CYS A 16 -2.749 -0.286 -1.499 1.00 25.00 C ATOM 205 C CYS A 16 -3.710 0.751 -2.051 1.00 25.00 C ATOM 206 O CYS A 16 -3.344 1.613 -2.849 1.00 25.00 O ATOM 207 CB CYS A 16 -3.014 -1.647 -2.152 1.00 25.00 C ATOM 208 SG CYS A 16 -3.860 -1.579 -3.770 1.00 25.00 S ATOM 0 H CYS A 16 -3.184 -1.309 0.286 1.00 25.00 H new ATOM 0 HA CYS A 16 -1.732 0.029 -1.730 1.00 25.00 H new ATOM 0 HB2 CYS A 16 -2.062 -2.163 -2.278 1.00 25.00 H new ATOM 0 HB3 CYS A 16 -3.615 -2.249 -1.470 1.00 25.00 H new ATOM 213 N ALA A 17 -4.935 0.684 -1.574 1.00 25.00 N ATOM 214 CA ALA A 17 -5.971 1.610 -2.008 1.00 25.00 C ATOM 215 C ALA A 17 -5.597 3.020 -1.592 1.00 25.00 C ATOM 216 O ALA A 17 -5.744 3.967 -2.356 1.00 25.00 O ATOM 217 CB ALA A 17 -7.336 1.209 -1.427 1.00 25.00 C ATOM 0 H ALA A 17 -5.242 -0.002 -0.884 1.00 25.00 H new ATOM 0 HA ALA A 17 -6.051 1.573 -3.094 1.00 25.00 H new ATOM 0 HB1 ALA A 17 -8.096 1.914 -1.764 1.00 25.00 H new ATOM 0 HB2 ALA A 17 -7.595 0.206 -1.766 1.00 25.00 H new ATOM 0 HB3 ALA A 17 -7.286 1.222 -0.338 1.00 25.00 H new ATOM 223 N ALA A 18 -5.065 3.133 -0.390 1.00 25.00 N ATOM 224 CA ALA A 18 -4.637 4.418 0.144 1.00 25.00 C ATOM 225 C ALA A 18 -3.475 4.995 -0.662 1.00 25.00 C ATOM 226 O ALA A 18 -3.412 6.188 -0.903 1.00 25.00 O ATOM 227 CB ALA A 18 -4.255 4.279 1.621 1.00 25.00 C ATOM 0 H ALA A 18 -4.917 2.346 0.242 1.00 25.00 H new ATOM 0 HA ALA A 18 -5.473 5.113 0.063 1.00 25.00 H new ATOM 0 HB1 ALA A 18 -3.937 5.247 2.007 1.00 25.00 H new ATOM 0 HB2 ALA A 18 -5.117 3.927 2.188 1.00 25.00 H new ATOM 0 HB3 ALA A 18 -3.439 3.563 1.720 1.00 25.00 H new ATOM 233 N HIS A 19 -2.579 4.137 -1.117 1.00 25.00 N ATOM 234 CA HIS A 19 -1.444 4.565 -1.906 1.00 25.00 C ATOM 235 C HIS A 19 -1.903 5.218 -3.205 1.00 25.00 C ATOM 236 O HIS A 19 -1.257 6.121 -3.720 1.00 25.00 O ATOM 237 CB HIS A 19 -0.507 3.394 -2.212 1.00 25.00 C ATOM 238 CG HIS A 19 0.851 3.828 -2.672 1.00 25.00 C ATOM 239 ND1 HIS A 19 1.956 3.935 -1.823 1.00 25.00 N ATOM 240 CD2 HIS A 19 1.314 4.217 -3.890 1.00 25.00 C ATOM 241 CE1 HIS A 19 2.995 4.373 -2.526 1.00 25.00 C ATOM 242 NE2 HIS A 19 2.629 4.547 -3.768 1.00 25.00 N ATOM 0 H HIS A 19 -2.619 3.132 -0.950 1.00 25.00 H new ATOM 0 HA HIS A 19 -0.894 5.300 -1.318 1.00 25.00 H new ATOM 0 HB2 HIS A 19 -0.401 2.779 -1.318 1.00 25.00 H new ATOM 0 HB3 HIS A 19 -0.960 2.766 -2.979 1.00 25.00 H new ATOM 0 HD2 HIS A 19 0.736 4.257 -4.801 1.00 25.00 H new ATOM 0 HE1 HIS A 19 3.984 4.556 -2.133 1.00 25.00 H new ATOM 0 HE2 HIS A 19 3.230 4.876 -4.523 1.00 25.00 H new ATOM 251 N CYS A 20 -3.031 4.759 -3.719 1.00 25.00 N ATOM 252 CA CYS A 20 -3.617 5.334 -4.919 1.00 25.00 C ATOM 253 C CYS A 20 -4.380 6.617 -4.583 1.00 25.00 C ATOM 254 O CYS A 20 -4.277 7.611 -5.293 1.00 25.00 O ATOM 255 CB CYS A 20 -4.563 4.325 -5.558 1.00 25.00 C ATOM 256 SG CYS A 20 -3.768 2.732 -5.937 1.00 25.00 S ATOM 0 H CYS A 20 -3.563 3.985 -3.321 1.00 25.00 H new ATOM 0 HA CYS A 20 -2.817 5.579 -5.618 1.00 25.00 H new ATOM 0 HB2 CYS A 20 -5.405 4.152 -4.888 1.00 25.00 H new ATOM 0 HB3 CYS A 20 -4.968 4.749 -6.477 1.00 25.00 H new ATOM 261 N LEU A 21 -5.109 6.599 -3.475 1.00 25.00 N ATOM 262 CA LEU A 21 -5.867 7.767 -3.011 1.00 25.00 C ATOM 263 C LEU A 21 -4.932 8.962 -2.788 1.00 25.00 C ATOM 264 O LEU A 21 -5.284 10.096 -3.087 1.00 25.00 O ATOM 265 CB LEU A 21 -6.588 7.433 -1.696 1.00 25.00 C ATOM 266 CG LEU A 21 -7.880 6.602 -1.726 1.00 25.00 C ATOM 267 CD1 LEU A 21 -8.286 6.227 -0.299 1.00 25.00 C ATOM 268 CD2 LEU A 21 -9.024 7.359 -2.383 1.00 25.00 C ATOM 0 H LEU A 21 -5.195 5.782 -2.871 1.00 25.00 H new ATOM 0 HA LEU A 21 -6.599 8.028 -3.775 1.00 25.00 H new ATOM 0 HB2 LEU A 21 -5.877 6.907 -1.059 1.00 25.00 H new ATOM 0 HB3 LEU A 21 -6.819 8.377 -1.203 1.00 25.00 H new ATOM 0 HG LEU A 21 -7.681 5.706 -2.313 1.00 25.00 H new ATOM 0 HD11 LEU A 21 -9.203 5.638 -0.324 1.00 25.00 H new ATOM 0 HD12 LEU A 21 -7.491 5.642 0.164 1.00 25.00 H new ATOM 0 HD13 LEU A 21 -8.454 7.134 0.282 1.00 25.00 H new ATOM 0 HD21 LEU A 21 -9.919 6.737 -2.384 1.00 25.00 H new ATOM 0 HD22 LEU A 21 -9.220 8.276 -1.827 1.00 25.00 H new ATOM 0 HD23 LEU A 21 -8.754 7.608 -3.409 1.00 25.00 H new ATOM 280 N LEU A 22 -3.715 8.688 -2.335 1.00 25.00 N ATOM 281 CA LEU A 22 -2.694 9.726 -2.126 1.00 25.00 C ATOM 282 C LEU A 22 -2.225 10.397 -3.423 1.00 25.00 C ATOM 283 O LEU A 22 -1.526 11.402 -3.380 1.00 25.00 O ATOM 284 CB LEU A 22 -1.475 9.118 -1.419 1.00 25.00 C ATOM 285 CG LEU A 22 -1.622 8.844 0.089 1.00 25.00 C ATOM 286 CD1 LEU A 22 -0.446 7.990 0.567 1.00 25.00 C ATOM 287 CD2 LEU A 22 -1.674 10.144 0.892 1.00 25.00 C ATOM 0 H LEU A 22 -3.401 7.746 -2.101 1.00 25.00 H new ATOM 0 HA LEU A 22 -3.165 10.496 -1.515 1.00 25.00 H new ATOM 0 HB2 LEU A 22 -1.227 8.179 -1.914 1.00 25.00 H new ATOM 0 HB3 LEU A 22 -0.628 9.788 -1.563 1.00 25.00 H new ATOM 0 HG LEU A 22 -2.560 8.313 0.249 1.00 25.00 H new ATOM 0 HD11 LEU A 22 -0.548 7.795 1.635 1.00 25.00 H new ATOM 0 HD12 LEU A 22 -0.439 7.045 0.024 1.00 25.00 H new ATOM 0 HD13 LEU A 22 0.488 8.521 0.383 1.00 25.00 H new ATOM 0 HD21 LEU A 22 -1.778 9.913 1.952 1.00 25.00 H new ATOM 0 HD22 LEU A 22 -0.755 10.708 0.732 1.00 25.00 H new ATOM 0 HD23 LEU A 22 -2.526 10.740 0.565 1.00 25.00 H new ATOM 299 N ARG A 23 -2.623 9.862 -4.571 1.00 25.00 N ATOM 300 CA ARG A 23 -2.289 10.468 -5.866 1.00 25.00 C ATOM 301 C ARG A 23 -3.512 11.135 -6.477 1.00 25.00 C ATOM 302 O ARG A 23 -3.496 11.517 -7.639 1.00 25.00 O ATOM 303 CB ARG A 23 -1.790 9.412 -6.849 1.00 25.00 C ATOM 304 CG ARG A 23 -0.661 8.539 -6.335 1.00 25.00 C ATOM 305 CD ARG A 23 0.036 7.857 -7.507 1.00 25.00 C ATOM 306 NE ARG A 23 -0.940 7.232 -8.419 1.00 25.00 N ATOM 307 CZ ARG A 23 -0.686 6.809 -9.650 1.00 25.00 C ATOM 308 NH1 ARG A 23 0.506 6.884 -10.190 1.00 25.00 N ATOM 309 NH2 ARG A 23 -1.661 6.310 -10.353 1.00 25.00 N ATOM 0 H ARG A 23 -3.178 9.009 -4.638 1.00 25.00 H new ATOM 0 HA ARG A 23 -1.508 11.206 -5.685 1.00 25.00 H new ATOM 0 HB2 ARG A 23 -2.627 8.771 -7.126 1.00 25.00 H new ATOM 0 HB3 ARG A 23 -1.457 9.912 -7.758 1.00 25.00 H new ATOM 0 HG2 ARG A 23 0.054 9.144 -5.776 1.00 25.00 H new ATOM 0 HG3 ARG A 23 -1.052 7.790 -5.646 1.00 25.00 H new ATOM 0 HD2 ARG A 23 0.632 8.588 -8.054 1.00 25.00 H new ATOM 0 HD3 ARG A 23 0.725 7.099 -7.133 1.00 25.00 H new ATOM 0 HE ARG A 23 -1.892 7.115 -8.073 1.00 25.00 H new ATOM 0 HH11 ARG A 23 1.282 7.280 -9.660 1.00 25.00 H new ATOM 0 HH12 ARG A 23 0.657 6.547 -11.141 1.00 25.00 H new ATOM 0 HH21 ARG A 23 -2.598 6.250 -9.955 1.00 25.00 H new ATOM 0 HH22 ARG A 23 -1.488 5.979 -11.302 1.00 25.00 H new ATOM 323 N GLY A 24 -4.592 11.202 -5.715 1.00 25.00 N ATOM 324 CA GLY A 24 -5.834 11.761 -6.223 1.00 25.00 C ATOM 325 C GLY A 24 -6.652 10.757 -7.014 1.00 25.00 C ATOM 326 O GLY A 24 -7.663 11.117 -7.613 1.00 25.00 O ATOM 0 H GLY A 24 -4.634 10.878 -4.749 1.00 25.00 H new ATOM 0 HA2 GLY A 24 -6.429 12.130 -5.388 1.00 25.00 H new ATOM 0 HA3 GLY A 24 -5.608 12.619 -6.857 1.00 25.00 H new ATOM 330 N ASN A 25 -6.236 9.496 -7.018 1.00 25.00 N ATOM 331 CA ASN A 25 -6.999 8.456 -7.707 1.00 25.00 C ATOM 332 C ASN A 25 -8.170 8.077 -6.816 1.00 25.00 C ATOM 333 O ASN A 25 -8.134 8.296 -5.616 1.00 25.00 O ATOM 334 CB ASN A 25 -6.164 7.194 -7.960 1.00 25.00 C ATOM 335 CG ASN A 25 -4.976 7.436 -8.854 1.00 25.00 C ATOM 336 OD1 ASN A 25 -3.866 6.992 -8.555 1.00 25.00 O ATOM 337 ND2 ASN A 25 -5.184 8.101 -9.954 1.00 25.00 N ATOM 0 H ASN A 25 -5.386 9.169 -6.559 1.00 25.00 H new ATOM 0 HA ASN A 25 -7.319 8.847 -8.673 1.00 25.00 H new ATOM 0 HB2 ASN A 25 -5.817 6.799 -7.005 1.00 25.00 H new ATOM 0 HB3 ASN A 25 -6.799 6.430 -8.410 1.00 25.00 H new ATOM 0 HD21 ASN A 25 -4.414 8.269 -10.601 1.00 25.00 H new ATOM 0 HD22 ASN A 25 -6.117 8.453 -10.168 1.00 25.00 H new ATOM 344 N ARG A 26 -9.177 7.443 -7.396 1.00 25.00 N ATOM 345 CA ARG A 26 -10.357 6.984 -6.662 1.00 25.00 C ATOM 346 C ARG A 26 -10.029 5.891 -5.641 1.00 25.00 C ATOM 347 O ARG A 26 -10.819 5.626 -4.744 1.00 25.00 O ATOM 348 CB ARG A 26 -11.404 6.469 -7.657 1.00 25.00 C ATOM 349 CG ARG A 26 -12.463 7.500 -8.166 1.00 25.00 C ATOM 350 CD ARG A 26 -12.024 8.986 -8.214 1.00 25.00 C ATOM 351 NE ARG A 26 -10.958 9.271 -9.193 1.00 25.00 N ATOM 352 CZ ARG A 26 -10.365 10.450 -9.348 1.00 25.00 C ATOM 353 NH1 ARG A 26 -10.699 11.499 -8.636 1.00 25.00 N ATOM 354 NH2 ARG A 26 -9.417 10.579 -10.223 1.00 25.00 N ATOM 0 H ARG A 26 -9.204 7.229 -8.393 1.00 25.00 H new ATOM 0 HA ARG A 26 -10.747 7.835 -6.103 1.00 25.00 H new ATOM 0 HB2 ARG A 26 -10.879 6.066 -8.523 1.00 25.00 H new ATOM 0 HB3 ARG A 26 -11.935 5.639 -7.191 1.00 25.00 H new ATOM 0 HG2 ARG A 26 -12.771 7.204 -9.169 1.00 25.00 H new ATOM 0 HG3 ARG A 26 -13.343 7.426 -7.528 1.00 25.00 H new ATOM 0 HD2 ARG A 26 -12.892 9.602 -8.449 1.00 25.00 H new ATOM 0 HD3 ARG A 26 -11.681 9.284 -7.223 1.00 25.00 H new ATOM 0 HE ARG A 26 -10.654 8.506 -9.796 1.00 25.00 H new ATOM 0 HH11 ARG A 26 -11.436 11.426 -7.935 1.00 25.00 H new ATOM 0 HH12 ARG A 26 -10.221 12.388 -8.783 1.00 25.00 H new ATOM 0 HH21 ARG A 26 -9.131 9.779 -10.787 1.00 25.00 H new ATOM 0 HH22 ARG A 26 -8.957 11.481 -10.348 1.00 25.00 H new ATOM 368 N GLY A 27 -8.879 5.247 -5.785 1.00 25.00 N ATOM 369 CA GLY A 27 -8.471 4.210 -4.849 1.00 25.00 C ATOM 370 C GLY A 27 -7.839 3.097 -5.653 1.00 25.00 C ATOM 371 O GLY A 27 -7.520 3.311 -6.816 1.00 25.00 O ATOM 0 H GLY A 27 -8.215 5.424 -6.538 1.00 25.00 H new ATOM 0 HA2 GLY A 27 -7.763 4.607 -4.121 1.00 25.00 H new ATOM 0 HA3 GLY A 27 -9.330 3.839 -4.289 1.00 25.00 H new ATOM 375 N GLY A 28 -7.661 1.921 -5.071 1.00 25.00 N ATOM 376 CA GLY A 28 -7.070 0.803 -5.794 1.00 25.00 C ATOM 377 C GLY A 28 -7.538 -0.524 -5.239 1.00 25.00 C ATOM 378 O GLY A 28 -8.256 -0.540 -4.240 1.00 25.00 O ATOM 0 H GLY A 28 -7.916 1.715 -4.105 1.00 25.00 H new ATOM 0 HA2 GLY A 28 -7.333 0.871 -6.850 1.00 25.00 H new ATOM 0 HA3 GLY A 28 -5.983 0.862 -5.732 1.00 25.00 H new ATOM 382 N TYR A 29 -7.170 -1.623 -5.883 1.00 25.00 N ATOM 383 CA TYR A 29 -7.499 -2.953 -5.412 1.00 25.00 C ATOM 384 C TYR A 29 -6.269 -3.831 -5.570 1.00 25.00 C ATOM 385 O TYR A 29 -5.363 -3.482 -6.325 1.00 25.00 O ATOM 386 CB TYR A 29 -8.703 -3.541 -6.158 1.00 25.00 C ATOM 387 CG TYR A 29 -8.439 -3.852 -7.616 1.00 25.00 C ATOM 388 CD1 TYR A 29 -8.645 -2.879 -8.616 1.00 25.00 C ATOM 389 CD2 TYR A 29 -7.996 -5.135 -8.009 1.00 25.00 C ATOM 390 CE1 TYR A 29 -8.415 -3.183 -9.985 1.00 25.00 C ATOM 391 CE2 TYR A 29 -7.757 -5.437 -9.374 1.00 25.00 C ATOM 392 CZ TYR A 29 -7.971 -4.460 -10.348 1.00 25.00 C ATOM 393 OH TYR A 29 -7.739 -4.759 -11.666 1.00 25.00 O ATOM 0 H TYR A 29 -6.633 -1.613 -6.750 1.00 25.00 H new ATOM 0 HA TYR A 29 -7.787 -2.903 -4.362 1.00 25.00 H new ATOM 0 HB2 TYR A 29 -9.017 -4.455 -5.654 1.00 25.00 H new ATOM 0 HB3 TYR A 29 -9.535 -2.839 -6.093 1.00 25.00 H new ATOM 0 HD1 TYR A 29 -8.982 -1.891 -8.338 1.00 25.00 H new ATOM 0 HD2 TYR A 29 -7.837 -5.896 -7.260 1.00 25.00 H new ATOM 0 HE1 TYR A 29 -8.582 -2.432 -10.743 1.00 25.00 H new ATOM 0 HE2 TYR A 29 -7.411 -6.419 -9.659 1.00 25.00 H new ATOM 0 HH TYR A 29 -7.434 -5.687 -11.742 1.00 25.00 H new ATOM 403 N CYS A 30 -6.220 -4.950 -4.862 1.00 25.00 N ATOM 404 CA CYS A 30 -5.084 -5.859 -4.961 1.00 25.00 C ATOM 405 C CYS A 30 -5.420 -7.091 -5.790 1.00 25.00 C ATOM 406 O CYS A 30 -6.468 -7.699 -5.616 1.00 25.00 O ATOM 407 CB CYS A 30 -4.633 -6.312 -3.576 1.00 25.00 C ATOM 408 SG CYS A 30 -4.129 -4.934 -2.506 1.00 25.00 S ATOM 0 H CYS A 30 -6.949 -5.251 -4.215 1.00 25.00 H new ATOM 0 HA CYS A 30 -4.282 -5.309 -5.453 1.00 25.00 H new ATOM 0 HB2 CYS A 30 -5.445 -6.858 -3.097 1.00 25.00 H new ATOM 0 HB3 CYS A 30 -3.800 -7.007 -3.681 1.00 25.00 H new ATOM 413 N ASN A 31 -4.486 -7.480 -6.641 1.00 25.00 N ATOM 414 CA ASN A 31 -4.574 -8.733 -7.388 1.00 25.00 C ATOM 415 C ASN A 31 -3.863 -9.812 -6.577 1.00 25.00 C ATOM 416 O ASN A 31 -3.061 -9.502 -5.696 1.00 25.00 O ATOM 417 CB ASN A 31 -3.908 -8.592 -8.763 1.00 25.00 C ATOM 418 CG ASN A 31 -4.875 -8.154 -9.829 1.00 25.00 C ATOM 419 OD1 ASN A 31 -6.005 -8.590 -9.857 1.00 25.00 O ATOM 420 ND2 ASN A 31 -4.428 -7.316 -10.719 1.00 25.00 N ATOM 0 H ASN A 31 -3.643 -6.939 -6.837 1.00 25.00 H new ATOM 0 HA ASN A 31 -5.620 -8.997 -7.548 1.00 25.00 H new ATOM 0 HB2 ASN A 31 -3.094 -7.870 -8.697 1.00 25.00 H new ATOM 0 HB3 ASN A 31 -3.465 -9.546 -9.048 1.00 25.00 H new ATOM 0 HD21 ASN A 31 -5.036 -7.003 -11.476 1.00 25.00 H new ATOM 0 HD22 ASN A 31 -3.469 -6.972 -10.660 1.00 25.00 H new ATOM 427 N GLY A 32 -4.122 -11.072 -6.905 1.00 25.00 N ATOM 428 CA GLY A 32 -3.549 -12.198 -6.169 1.00 25.00 C ATOM 429 C GLY A 32 -2.039 -12.397 -6.238 1.00 25.00 C ATOM 430 O GLY A 32 -1.525 -13.332 -5.649 1.00 25.00 O ATOM 0 H GLY A 32 -4.728 -11.343 -7.679 1.00 25.00 H new ATOM 0 HA2 GLY A 32 -3.825 -12.088 -5.120 1.00 25.00 H new ATOM 0 HA3 GLY A 32 -4.024 -13.110 -6.529 1.00 25.00 H new ATOM 434 N ARG A 33 -1.323 -11.508 -6.919 1.00 25.00 N ATOM 435 CA ARG A 33 0.128 -11.543 -6.971 1.00 25.00 C ATOM 436 C ARG A 33 0.712 -10.361 -6.204 1.00 25.00 C ATOM 437 O ARG A 33 1.812 -9.915 -6.486 1.00 25.00 O ATOM 438 CB ARG A 33 0.643 -11.572 -8.416 1.00 25.00 C ATOM 439 CG ARG A 33 0.311 -12.859 -9.155 1.00 25.00 C ATOM 440 CD ARG A 33 1.108 -12.954 -10.452 1.00 25.00 C ATOM 441 NE ARG A 33 0.855 -14.221 -11.160 1.00 25.00 N ATOM 442 CZ ARG A 33 1.496 -14.631 -12.251 1.00 25.00 C ATOM 443 NH1 ARG A 33 2.437 -13.919 -12.821 1.00 25.00 N ATOM 444 NH2 ARG A 33 1.185 -15.784 -12.775 1.00 25.00 N ATOM 0 H ARG A 33 -1.737 -10.742 -7.451 1.00 25.00 H new ATOM 0 HA ARG A 33 0.460 -12.465 -6.494 1.00 25.00 H new ATOM 0 HB2 ARG A 33 0.218 -10.730 -8.961 1.00 25.00 H new ATOM 0 HB3 ARG A 33 1.724 -11.435 -8.410 1.00 25.00 H new ATOM 0 HG2 ARG A 33 0.534 -13.717 -8.521 1.00 25.00 H new ATOM 0 HG3 ARG A 33 -0.756 -12.894 -9.374 1.00 25.00 H new ATOM 0 HD2 ARG A 33 0.848 -12.117 -11.100 1.00 25.00 H new ATOM 0 HD3 ARG A 33 2.172 -12.867 -10.232 1.00 25.00 H new ATOM 0 HE ARG A 33 0.131 -14.832 -10.784 1.00 25.00 H new ATOM 0 HH11 ARG A 33 2.701 -13.015 -12.429 1.00 25.00 H new ATOM 0 HH12 ARG A 33 2.905 -14.268 -13.657 1.00 25.00 H new ATOM 0 HH21 ARG A 33 0.458 -16.359 -12.348 1.00 25.00 H new ATOM 0 HH22 ARG A 33 1.668 -16.111 -13.612 1.00 25.00 H new ATOM 458 N ALA A 34 -0.084 -9.845 -5.273 1.00 25.00 N ATOM 459 CA ALA A 34 0.276 -8.721 -4.400 1.00 25.00 C ATOM 460 C ALA A 34 0.564 -7.465 -5.209 1.00 25.00 C ATOM 461 O ALA A 34 1.280 -6.562 -4.786 1.00 25.00 O ATOM 462 CB ALA A 34 1.449 -9.085 -3.484 1.00 25.00 C ATOM 0 H ALA A 34 -1.023 -10.203 -5.096 1.00 25.00 H new ATOM 0 HA ALA A 34 -0.581 -8.506 -3.762 1.00 25.00 H new ATOM 0 HB1 ALA A 34 1.693 -8.233 -2.849 1.00 25.00 H new ATOM 0 HB2 ALA A 34 1.173 -9.935 -2.860 1.00 25.00 H new ATOM 0 HB3 ALA A 34 2.317 -9.346 -4.090 1.00 25.00 H new ATOM 468 N ILE A 35 -0.078 -7.389 -6.357 1.00 25.00 N ATOM 469 CA ILE A 35 0.016 -6.201 -7.198 1.00 25.00 C ATOM 470 C ILE A 35 -1.153 -5.328 -6.835 1.00 25.00 C ATOM 471 O ILE A 35 -2.263 -5.798 -6.652 1.00 25.00 O ATOM 472 CB ILE A 35 -0.038 -6.513 -8.702 1.00 25.00 C ATOM 473 CG1 ILE A 35 1.051 -7.545 -9.049 1.00 25.00 C ATOM 474 CG2 ILE A 35 0.149 -5.206 -9.553 1.00 25.00 C ATOM 475 CD1 ILE A 35 1.110 -7.909 -10.507 1.00 25.00 C ATOM 0 H ILE A 35 -0.670 -8.130 -6.733 1.00 25.00 H new ATOM 0 HA ILE A 35 0.979 -5.721 -7.022 1.00 25.00 H new ATOM 0 HB ILE A 35 -1.017 -6.928 -8.942 1.00 25.00 H new ATOM 0 HG12 ILE A 35 2.020 -7.151 -8.745 1.00 25.00 H new ATOM 0 HG13 ILE A 35 0.878 -8.450 -8.466 1.00 25.00 H new ATOM 0 HG21 ILE A 35 0.107 -5.453 -10.614 1.00 25.00 H new ATOM 0 HG22 ILE A 35 -0.645 -4.499 -9.313 1.00 25.00 H new ATOM 0 HG23 ILE A 35 1.115 -4.757 -9.323 1.00 25.00 H new ATOM 0 HD11 ILE A 35 1.902 -8.640 -10.668 1.00 25.00 H new ATOM 0 HD12 ILE A 35 0.155 -8.335 -10.815 1.00 25.00 H new ATOM 0 HD13 ILE A 35 1.315 -7.016 -11.097 1.00 25.00 H new ATOM 487 N CYS A 36 -0.882 -4.048 -6.754 1.00 25.00 N ATOM 488 CA CYS A 36 -1.891 -3.041 -6.446 1.00 25.00 C ATOM 489 C CYS A 36 -2.226 -2.309 -7.737 1.00 25.00 C ATOM 490 O CYS A 36 -1.320 -1.825 -8.435 1.00 25.00 O ATOM 491 CB CYS A 36 -1.363 -2.064 -5.402 1.00 25.00 C ATOM 492 SG CYS A 36 -2.508 -0.712 -5.006 1.00 25.00 S ATOM 0 H CYS A 36 0.051 -3.664 -6.900 1.00 25.00 H new ATOM 0 HA CYS A 36 -2.784 -3.512 -6.037 1.00 25.00 H new ATOM 0 HB2 CYS A 36 -1.136 -2.613 -4.488 1.00 25.00 H new ATOM 0 HB3 CYS A 36 -0.425 -1.639 -5.759 1.00 25.00 H new ATOM 497 N VAL A 37 -3.508 -2.249 -8.064 1.00 25.00 N ATOM 498 CA VAL A 37 -3.981 -1.669 -9.301 1.00 25.00 C ATOM 499 C VAL A 37 -4.895 -0.518 -8.943 1.00 25.00 C ATOM 500 O VAL A 37 -6.019 -0.692 -8.473 1.00 25.00 O ATOM 501 CB VAL A 37 -4.742 -2.712 -10.153 1.00 25.00 C ATOM 502 CG1 VAL A 37 -5.217 -2.091 -11.479 1.00 25.00 C ATOM 503 CG2 VAL A 37 -3.843 -3.923 -10.442 1.00 25.00 C ATOM 0 H VAL A 37 -4.254 -2.607 -7.467 1.00 25.00 H new ATOM 0 HA VAL A 37 -3.136 -1.323 -9.896 1.00 25.00 H new ATOM 0 HB VAL A 37 -5.614 -3.040 -9.587 1.00 25.00 H new ATOM 0 HG11 VAL A 37 -5.750 -2.842 -12.062 1.00 25.00 H new ATOM 0 HG12 VAL A 37 -5.883 -1.254 -11.271 1.00 25.00 H new ATOM 0 HG13 VAL A 37 -4.355 -1.737 -12.044 1.00 25.00 H new ATOM 0 HG21 VAL A 37 -4.392 -4.649 -11.042 1.00 25.00 H new ATOM 0 HG22 VAL A 37 -2.957 -3.597 -10.987 1.00 25.00 H new ATOM 0 HG23 VAL A 37 -3.541 -4.384 -9.502 1.00 25.00 H new ATOM 513 N CYS A 38 -4.356 0.668 -9.121 1.00 25.00 N ATOM 514 CA CYS A 38 -5.089 1.902 -8.883 1.00 25.00 C ATOM 515 C CYS A 38 -6.175 2.089 -9.936 1.00 25.00 C ATOM 516 O CYS A 38 -6.026 1.665 -11.080 1.00 25.00 O ATOM 517 CB CYS A 38 -4.141 3.105 -8.931 1.00 25.00 C ATOM 518 SG CYS A 38 -2.802 3.055 -7.693 1.00 25.00 S ATOM 0 H CYS A 38 -3.396 0.809 -9.435 1.00 25.00 H new ATOM 0 HA CYS A 38 -5.546 1.836 -7.896 1.00 25.00 H new ATOM 0 HB2 CYS A 38 -3.699 3.165 -9.925 1.00 25.00 H new ATOM 0 HB3 CYS A 38 -4.721 4.016 -8.785 1.00 25.00 H new ATOM 523 N ARG A 39 -7.241 2.768 -9.544 1.00 25.00 N ATOM 524 CA ARG A 39 -8.304 3.162 -10.448 1.00 25.00 C ATOM 525 C ARG A 39 -7.913 4.553 -10.917 1.00 25.00 C ATOM 526 O ARG A 39 -6.921 5.091 -10.431 1.00 25.00 O ATOM 527 CB ARG A 39 -9.647 3.172 -9.711 1.00 25.00 C ATOM 528 CG ARG A 39 -10.078 1.778 -9.255 1.00 25.00 C ATOM 529 CD ARG A 39 -11.406 1.814 -8.509 1.00 25.00 C ATOM 530 NE ARG A 39 -11.852 0.455 -8.141 1.00 25.00 N ATOM 531 CZ ARG A 39 -11.505 -0.202 -7.036 1.00 25.00 C ATOM 532 NH1 ARG A 39 -10.714 0.316 -6.130 1.00 25.00 N ATOM 533 NH2 ARG A 39 -11.966 -1.406 -6.845 1.00 25.00 N ATOM 0 H ARG A 39 -7.392 3.063 -8.579 1.00 25.00 H new ATOM 0 HA ARG A 39 -8.424 2.476 -11.287 1.00 25.00 H new ATOM 0 HB2 ARG A 39 -9.576 3.828 -8.844 1.00 25.00 H new ATOM 0 HB3 ARG A 39 -10.413 3.589 -10.365 1.00 25.00 H new ATOM 0 HG2 ARG A 39 -10.165 1.123 -10.122 1.00 25.00 H new ATOM 0 HG3 ARG A 39 -9.310 1.353 -8.610 1.00 25.00 H new ATOM 0 HD2 ARG A 39 -11.304 2.421 -7.610 1.00 25.00 H new ATOM 0 HD3 ARG A 39 -12.163 2.291 -9.132 1.00 25.00 H new ATOM 0 HE ARG A 39 -12.480 -0.021 -8.789 1.00 25.00 H new ATOM 0 HH11 ARG A 39 -10.340 1.256 -6.257 1.00 25.00 H new ATOM 0 HH12 ARG A 39 -10.472 -0.221 -5.297 1.00 25.00 H new ATOM 0 HH21 ARG A 39 -12.583 -1.832 -7.537 1.00 25.00 H new ATOM 0 HH22 ARG A 39 -11.710 -1.923 -6.004 1.00 25.00 H new ATOM 547 N ASN A 40 -8.671 5.127 -11.846 1.00 25.00 N ATOM 548 CA ASN A 40 -8.419 6.481 -12.296 1.00 25.00 C ATOM 549 C ASN A 40 -8.467 7.428 -11.107 1.00 25.00 C ATOM 550 O ASN A 40 -7.787 8.461 -11.143 1.00 25.00 O ATOM 551 CB ASN A 40 -9.433 6.931 -13.365 1.00 25.00 C ATOM 552 CG ASN A 40 -10.814 7.208 -12.794 1.00 25.00 C ATOM 553 OD1 ASN A 40 -11.055 8.226 -12.169 1.00 25.00 O ATOM 554 ND2 ASN A 40 -11.731 6.310 -13.036 1.00 25.00 N ATOM 555 OXT ASN A 40 -9.188 7.108 -10.140 1.00 25.00 O ATOM 0 H ASN A 40 -9.463 4.671 -12.299 1.00 25.00 H new ATOM 0 HA ASN A 40 -7.429 6.504 -12.753 1.00 25.00 H new ATOM 0 HB2 ASN A 40 -9.061 7.831 -13.855 1.00 25.00 H new ATOM 0 HB3 ASN A 40 -9.511 6.160 -14.132 1.00 25.00 H new ATOM 0 HD21 ASN A 40 -12.683 6.450 -12.698 1.00 25.00 H new ATOM 0 HD22 ASN A 40 -11.495 5.469 -13.563 1.00 25.00 H new