USER MOD reduce.3.24.130724 H: found=0, std=0, add=257, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 258 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 5 GLN : amide:sc= -0.106 X(o=-0.11,f=-0.21) USER MOD Single : A 9 GLN : amide:sc= -0.127 X(o=-0.13,f=-0.31) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0.0302 USER MOD Single : A 29 TYR OH : rot -23:sc= 1.24 USER MOD Single : A 30 MET CE :methyl -175:sc= -0.0105 (180deg=-0.0497) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 100:sc= 1.22 USER MOD Single : A 35 ASN : amide:sc= 0.975 K(o=0.97,f=0) USER MOD Single : A 39 TYR OH : rot -63:sc= 1.31 USER MOD ----------------------------------------------------------------- ATOM 15 N ALA A 2 -5.973 1.907 8.406 1.00 1.30 N ATOM 16 CA ALA A 2 -4.604 1.448 8.448 1.00 1.10 C ATOM 17 C ALA A 2 -3.974 1.522 7.051 1.00 0.81 C ATOM 18 O ALA A 2 -2.759 1.594 6.943 1.00 0.80 O ATOM 19 CB ALA A 2 -4.534 0.002 8.884 1.00 1.60 C ATOM 0 HA ALA A 2 -4.073 2.087 9.153 1.00 1.10 H new ATOM 0 HB1 ALA A 2 -3.493 -0.321 8.908 1.00 1.60 H new ATOM 0 HB2 ALA A 2 -4.968 -0.100 9.879 1.00 1.60 H new ATOM 0 HB3 ALA A 2 -5.090 -0.618 8.180 1.00 1.60 H new ATOM 25 N CYS A 3 -4.764 1.420 5.979 1.00 0.73 N ATOM 26 CA CYS A 3 -4.257 1.384 4.606 1.00 0.67 C ATOM 27 C CYS A 3 -3.265 2.501 4.303 1.00 0.62 C ATOM 28 O CYS A 3 -2.127 2.247 3.915 1.00 0.51 O ATOM 29 CB CYS A 3 -5.411 1.522 3.605 1.00 0.78 C ATOM 30 SG CYS A 3 -6.230 0.006 3.107 1.00 1.07 S ATOM 0 H CYS A 3 -5.780 1.360 6.041 1.00 0.73 H new ATOM 0 HA CYS A 3 -3.750 0.424 4.508 1.00 0.67 H new ATOM 0 HB2 CYS A 3 -6.159 2.187 4.037 1.00 0.78 H new ATOM 0 HB3 CYS A 3 -5.028 2.012 2.710 1.00 0.78 H new ATOM 35 N GLU A 4 -3.717 3.743 4.439 1.00 0.73 N ATOM 36 CA GLU A 4 -2.960 4.915 4.041 1.00 0.68 C ATOM 37 C GLU A 4 -1.678 4.947 4.874 1.00 0.57 C ATOM 38 O GLU A 4 -0.570 5.031 4.345 1.00 0.51 O ATOM 39 CB GLU A 4 -3.844 6.165 4.223 1.00 0.92 C ATOM 40 CG GLU A 4 -3.850 7.081 2.992 1.00 1.55 C ATOM 41 CD GLU A 4 -2.580 7.880 2.840 1.00 2.83 C ATOM 42 OE1 GLU A 4 -2.252 8.609 3.796 1.00 3.53 O ATOM 43 OE2 GLU A 4 -2.006 7.843 1.731 1.00 4.09 O ATOM 0 H GLU A 4 -4.631 3.962 4.834 1.00 0.73 H new ATOM 0 HA GLU A 4 -2.672 4.888 2.990 1.00 0.68 H new ATOM 0 HB2 GLU A 4 -4.865 5.852 4.441 1.00 0.92 H new ATOM 0 HB3 GLU A 4 -3.492 6.729 5.087 1.00 0.92 H new ATOM 0 HG2 GLU A 4 -4.000 6.476 2.098 1.00 1.55 H new ATOM 0 HG3 GLU A 4 -4.696 7.765 3.060 1.00 1.55 H new ATOM 50 N GLN A 5 -1.827 4.802 6.192 1.00 0.64 N ATOM 51 CA GLN A 5 -0.679 4.769 7.083 1.00 0.69 C ATOM 52 C GLN A 5 0.281 3.630 6.702 1.00 0.60 C ATOM 53 O GLN A 5 1.500 3.818 6.714 1.00 0.66 O ATOM 54 CB GLN A 5 -1.112 4.749 8.559 1.00 0.94 C ATOM 55 CG GLN A 5 -1.840 3.486 8.982 1.00 1.70 C ATOM 56 CD GLN A 5 -2.049 3.412 10.488 1.00 2.32 C ATOM 57 OE1 GLN A 5 -2.322 4.415 11.142 1.00 3.02 O ATOM 58 NE2 GLN A 5 -1.881 2.235 11.076 1.00 3.30 N ATOM 0 H GLN A 5 -2.729 4.706 6.659 1.00 0.64 H new ATOM 0 HA GLN A 5 -0.114 5.693 6.958 1.00 0.69 H new ATOM 0 HB2 GLN A 5 -0.229 4.872 9.186 1.00 0.94 H new ATOM 0 HB3 GLN A 5 -1.758 5.606 8.747 1.00 0.94 H new ATOM 0 HG2 GLN A 5 -2.807 3.443 8.481 1.00 1.70 H new ATOM 0 HG3 GLN A 5 -1.272 2.616 8.654 1.00 1.70 H new ATOM 0 HE21 GLN A 5 -1.655 1.413 10.516 1.00 3.30 H new ATOM 0 HE22 GLN A 5 -1.978 2.152 12.088 1.00 3.30 H new ATOM 67 N ALA A 6 -0.238 2.448 6.354 1.00 0.57 N ATOM 68 CA ALA A 6 0.596 1.323 5.967 1.00 0.56 C ATOM 69 C ALA A 6 1.402 1.714 4.739 1.00 0.30 C ATOM 70 O ALA A 6 2.595 1.437 4.649 1.00 0.30 O ATOM 71 CB ALA A 6 -0.275 0.095 5.695 1.00 0.80 C ATOM 0 H ALA A 6 -1.239 2.253 6.335 1.00 0.57 H new ATOM 0 HA ALA A 6 1.283 1.066 6.773 1.00 0.56 H new ATOM 0 HB1 ALA A 6 0.358 -0.743 5.406 1.00 0.80 H new ATOM 0 HB2 ALA A 6 -0.830 -0.164 6.596 1.00 0.80 H new ATOM 0 HB3 ALA A 6 -0.975 0.316 4.889 1.00 0.80 H new ATOM 77 N ALA A 7 0.758 2.394 3.800 1.00 0.33 N ATOM 78 CA ALA A 7 1.420 2.810 2.587 1.00 0.32 C ATOM 79 C ALA A 7 2.493 3.850 2.847 1.00 0.31 C ATOM 80 O ALA A 7 3.584 3.774 2.286 1.00 0.42 O ATOM 81 CB ALA A 7 0.400 3.246 1.553 1.00 0.46 C ATOM 0 H ALA A 7 -0.223 2.666 3.862 1.00 0.33 H new ATOM 0 HA ALA A 7 1.951 1.952 2.174 1.00 0.32 H new ATOM 0 HB1 ALA A 7 0.914 3.557 0.644 1.00 0.46 H new ATOM 0 HB2 ALA A 7 -0.267 2.414 1.327 1.00 0.46 H new ATOM 0 HB3 ALA A 7 -0.181 4.081 1.945 1.00 0.46 H new ATOM 87 N ILE A 8 2.216 4.782 3.750 1.00 0.36 N ATOM 88 CA ILE A 8 3.211 5.712 4.250 1.00 0.51 C ATOM 89 C ILE A 8 4.419 4.924 4.748 1.00 0.46 C ATOM 90 O ILE A 8 5.558 5.339 4.538 1.00 0.60 O ATOM 91 CB ILE A 8 2.597 6.605 5.346 1.00 0.70 C ATOM 92 CG1 ILE A 8 2.370 8.030 4.834 1.00 0.92 C ATOM 93 CG2 ILE A 8 3.458 6.677 6.604 1.00 0.87 C ATOM 94 CD1 ILE A 8 1.205 8.052 3.853 1.00 1.07 C ATOM 0 H ILE A 8 1.289 4.912 4.156 1.00 0.36 H new ATOM 0 HA ILE A 8 3.547 6.376 3.454 1.00 0.51 H new ATOM 0 HB ILE A 8 1.646 6.140 5.604 1.00 0.70 H new ATOM 0 HG12 ILE A 8 2.164 8.697 5.671 1.00 0.92 H new ATOM 0 HG13 ILE A 8 3.273 8.398 4.347 1.00 0.92 H new ATOM 0 HG21 ILE A 8 2.974 7.320 7.340 1.00 0.87 H new ATOM 0 HG22 ILE A 8 3.579 5.677 7.020 1.00 0.87 H new ATOM 0 HG23 ILE A 8 4.437 7.086 6.352 1.00 0.87 H new ATOM 0 HD11 ILE A 8 1.051 9.070 3.494 1.00 1.07 H new ATOM 0 HD12 ILE A 8 1.428 7.399 3.009 1.00 1.07 H new ATOM 0 HD13 ILE A 8 0.302 7.703 4.353 1.00 1.07 H new ATOM 106 N GLN A 9 4.183 3.793 5.420 1.00 0.36 N ATOM 107 CA GLN A 9 5.266 3.044 6.031 1.00 0.38 C ATOM 108 C GLN A 9 6.156 2.471 4.910 1.00 0.37 C ATOM 109 O GLN A 9 7.279 2.054 5.176 1.00 0.46 O ATOM 110 CB GLN A 9 4.710 1.934 6.931 1.00 0.44 C ATOM 111 CG GLN A 9 5.787 1.422 7.891 1.00 0.51 C ATOM 112 CD GLN A 9 5.541 -0.006 8.352 1.00 2.18 C ATOM 113 OE1 GLN A 9 6.433 -0.852 8.278 1.00 3.09 O ATOM 114 NE2 GLN A 9 4.341 -0.295 8.840 1.00 3.88 N ATOM 0 H GLN A 9 3.257 3.385 5.550 1.00 0.36 H new ATOM 0 HA GLN A 9 5.866 3.698 6.664 1.00 0.38 H new ATOM 0 HB2 GLN A 9 3.860 2.312 7.499 1.00 0.44 H new ATOM 0 HB3 GLN A 9 4.343 1.112 6.317 1.00 0.44 H new ATOM 0 HG2 GLN A 9 6.759 1.477 7.401 1.00 0.51 H new ATOM 0 HG3 GLN A 9 5.831 2.077 8.761 1.00 0.51 H new ATOM 0 HE21 GLN A 9 3.623 0.427 8.888 1.00 3.88 H new ATOM 0 HE22 GLN A 9 4.137 -1.240 9.167 1.00 3.88 H new ATOM 123 N CYS A 10 5.685 2.464 3.658 1.00 0.33 N ATOM 124 CA CYS A 10 6.483 2.195 2.466 1.00 0.35 C ATOM 125 C CYS A 10 6.663 0.684 2.328 1.00 0.44 C ATOM 126 O CYS A 10 7.758 0.199 2.063 1.00 0.64 O ATOM 127 CB CYS A 10 7.807 2.990 2.520 1.00 0.42 C ATOM 128 SG CYS A 10 8.600 3.561 0.997 1.00 0.69 S ATOM 0 H CYS A 10 4.706 2.652 3.444 1.00 0.33 H new ATOM 0 HA CYS A 10 5.976 2.539 1.564 1.00 0.35 H new ATOM 0 HB2 CYS A 10 7.629 3.869 3.139 1.00 0.42 H new ATOM 0 HB3 CYS A 10 8.532 2.371 3.047 1.00 0.42 H new ATOM 133 N VAL A 11 5.575 -0.065 2.544 1.00 0.37 N ATOM 134 CA VAL A 11 5.529 -1.520 2.545 1.00 0.46 C ATOM 135 C VAL A 11 4.278 -1.996 1.795 1.00 0.47 C ATOM 136 O VAL A 11 3.171 -1.882 2.323 1.00 0.38 O ATOM 137 CB VAL A 11 5.534 -2.090 3.967 1.00 0.45 C ATOM 138 CG1 VAL A 11 6.809 -2.878 4.269 1.00 0.63 C ATOM 139 CG2 VAL A 11 5.391 -1.006 5.014 1.00 0.47 C ATOM 0 H VAL A 11 4.664 0.353 2.731 1.00 0.37 H new ATOM 0 HA VAL A 11 6.425 -1.884 2.042 1.00 0.46 H new ATOM 0 HB VAL A 11 4.674 -2.759 4.013 1.00 0.45 H new ATOM 0 HG11 VAL A 11 6.766 -3.262 5.288 1.00 0.63 H new ATOM 0 HG12 VAL A 11 6.896 -3.710 3.571 1.00 0.63 H new ATOM 0 HG13 VAL A 11 7.675 -2.224 4.164 1.00 0.63 H new ATOM 0 HG21 VAL A 11 5.400 -1.456 6.007 1.00 0.47 H new ATOM 0 HG22 VAL A 11 6.220 -0.304 4.926 1.00 0.47 H new ATOM 0 HG23 VAL A 11 4.450 -0.477 4.864 1.00 0.47 H new ATOM 149 N GLU A 12 4.431 -2.572 0.604 1.00 0.63 N ATOM 150 CA GLU A 12 3.327 -3.201 -0.114 1.00 0.68 C ATOM 151 C GLU A 12 2.667 -4.219 0.801 1.00 0.52 C ATOM 152 O GLU A 12 1.455 -4.196 1.007 1.00 0.59 O ATOM 153 CB GLU A 12 3.826 -3.845 -1.414 1.00 0.90 C ATOM 154 CG GLU A 12 4.056 -2.823 -2.546 1.00 1.01 C ATOM 155 CD GLU A 12 4.707 -3.475 -3.751 1.00 1.19 C ATOM 156 OE1 GLU A 12 5.398 -4.498 -3.560 1.00 1.57 O ATOM 157 OE2 GLU A 12 4.554 -2.979 -4.881 1.00 2.59 O ATOM 0 H GLU A 12 5.323 -2.615 0.111 1.00 0.63 H new ATOM 0 HA GLU A 12 2.589 -2.450 -0.395 1.00 0.68 H new ATOM 0 HB2 GLU A 12 4.758 -4.374 -1.216 1.00 0.90 H new ATOM 0 HB3 GLU A 12 3.101 -4.589 -1.746 1.00 0.90 H new ATOM 0 HG2 GLU A 12 3.104 -2.381 -2.839 1.00 1.01 H new ATOM 0 HG3 GLU A 12 4.687 -2.011 -2.184 1.00 1.01 H new ATOM 164 N SER A 13 3.489 -5.058 1.412 1.00 0.47 N ATOM 165 CA SER A 13 3.019 -6.142 2.250 1.00 0.47 C ATOM 166 C SER A 13 2.345 -5.671 3.531 1.00 0.49 C ATOM 167 O SER A 13 1.688 -6.467 4.204 1.00 0.99 O ATOM 168 CB SER A 13 4.139 -7.153 2.516 1.00 0.72 C ATOM 169 OG SER A 13 5.239 -6.501 3.127 1.00 1.62 O ATOM 0 H SER A 13 4.505 -5.003 1.338 1.00 0.47 H new ATOM 0 HA SER A 13 2.234 -6.652 1.691 1.00 0.47 H new ATOM 0 HB2 SER A 13 3.774 -7.952 3.161 1.00 0.72 H new ATOM 0 HB3 SER A 13 4.453 -7.616 1.581 1.00 0.72 H new ATOM 0 HG SER A 13 5.952 -7.152 3.297 1.00 1.62 H new ATOM 175 N ALA A 14 2.464 -4.391 3.880 1.00 0.25 N ATOM 176 CA ALA A 14 1.588 -3.840 4.887 1.00 0.31 C ATOM 177 C ALA A 14 0.193 -3.759 4.269 1.00 0.36 C ATOM 178 O ALA A 14 -0.732 -4.393 4.772 1.00 0.48 O ATOM 179 CB ALA A 14 2.127 -2.514 5.419 1.00 0.36 C ATOM 0 H ALA A 14 3.142 -3.739 3.487 1.00 0.25 H new ATOM 0 HA ALA A 14 1.533 -4.474 5.772 1.00 0.31 H new ATOM 0 HB1 ALA A 14 1.447 -2.122 6.176 1.00 0.36 H new ATOM 0 HB2 ALA A 14 3.110 -2.672 5.862 1.00 0.36 H new ATOM 0 HB3 ALA A 14 2.209 -1.800 4.600 1.00 0.36 H new ATOM 185 N CYS A 15 0.004 -3.050 3.154 1.00 0.38 N ATOM 186 CA CYS A 15 -1.336 -2.937 2.588 1.00 0.58 C ATOM 187 C CYS A 15 -1.924 -4.268 2.158 1.00 0.43 C ATOM 188 O CYS A 15 -3.129 -4.446 2.244 1.00 0.43 O ATOM 189 CB CYS A 15 -1.309 -1.983 1.420 1.00 0.91 C ATOM 190 SG CYS A 15 -1.349 -0.309 2.042 1.00 1.89 S ATOM 0 H CYS A 15 0.737 -2.561 2.641 1.00 0.38 H new ATOM 0 HA CYS A 15 -1.983 -2.557 3.378 1.00 0.58 H new ATOM 0 HB2 CYS A 15 -0.411 -2.142 0.823 1.00 0.91 H new ATOM 0 HB3 CYS A 15 -2.162 -2.163 0.766 1.00 0.91 H new ATOM 195 N GLU A 16 -1.113 -5.220 1.710 1.00 0.41 N ATOM 196 CA GLU A 16 -1.595 -6.572 1.462 1.00 0.49 C ATOM 197 C GLU A 16 -2.391 -7.131 2.647 1.00 0.53 C ATOM 198 O GLU A 16 -3.370 -7.854 2.463 1.00 0.70 O ATOM 199 CB GLU A 16 -0.419 -7.493 1.171 1.00 0.60 C ATOM 200 CG GLU A 16 0.230 -7.166 -0.174 1.00 1.88 C ATOM 201 CD GLU A 16 1.403 -8.061 -0.496 1.00 2.71 C ATOM 202 OE1 GLU A 16 1.879 -8.778 0.404 1.00 2.80 O ATOM 203 OE2 GLU A 16 1.804 -8.028 -1.677 1.00 4.17 O ATOM 0 H GLU A 16 -0.122 -5.080 1.512 1.00 0.41 H new ATOM 0 HA GLU A 16 -2.263 -6.524 0.602 1.00 0.49 H new ATOM 0 HB2 GLU A 16 0.322 -7.401 1.965 1.00 0.60 H new ATOM 0 HB3 GLU A 16 -0.758 -8.529 1.170 1.00 0.60 H new ATOM 0 HG2 GLU A 16 -0.517 -7.257 -0.963 1.00 1.88 H new ATOM 0 HG3 GLU A 16 0.563 -6.128 -0.168 1.00 1.88 H new ATOM 210 N SER A 17 -1.932 -6.832 3.861 1.00 0.55 N ATOM 211 CA SER A 17 -2.605 -7.213 5.083 1.00 0.67 C ATOM 212 C SER A 17 -3.762 -6.254 5.350 1.00 0.70 C ATOM 213 O SER A 17 -4.876 -6.698 5.606 1.00 1.40 O ATOM 214 CB SER A 17 -1.579 -7.241 6.223 1.00 0.98 C ATOM 215 OG SER A 17 -2.181 -7.251 7.505 1.00 2.61 O ATOM 0 H SER A 17 -1.069 -6.311 4.016 1.00 0.55 H new ATOM 0 HA SER A 17 -3.035 -8.211 4.999 1.00 0.67 H new ATOM 0 HB2 SER A 17 -0.948 -8.124 6.116 1.00 0.98 H new ATOM 0 HB3 SER A 17 -0.927 -6.371 6.140 1.00 0.98 H new ATOM 0 HG SER A 17 -1.484 -7.270 8.194 1.00 2.61 H new ATOM 221 N LEU A 18 -3.492 -4.951 5.376 1.00 0.53 N ATOM 222 CA LEU A 18 -4.444 -3.990 5.915 1.00 0.52 C ATOM 223 C LEU A 18 -5.613 -3.780 4.963 1.00 0.47 C ATOM 224 O LEU A 18 -6.772 -3.724 5.382 1.00 0.69 O ATOM 225 CB LEU A 18 -3.763 -2.635 6.129 1.00 0.80 C ATOM 226 CG LEU A 18 -2.923 -2.490 7.400 1.00 1.02 C ATOM 227 CD1 LEU A 18 -3.658 -2.982 8.655 1.00 1.41 C ATOM 228 CD2 LEU A 18 -1.552 -3.141 7.382 1.00 1.91 C ATOM 0 H LEU A 18 -2.625 -4.540 5.031 1.00 0.53 H new ATOM 0 HA LEU A 18 -4.809 -4.391 6.861 1.00 0.52 H new ATOM 0 HB2 LEU A 18 -3.121 -2.435 5.271 1.00 0.80 H new ATOM 0 HB3 LEU A 18 -4.533 -1.863 6.138 1.00 0.80 H new ATOM 0 HG LEU A 18 -2.764 -1.412 7.432 1.00 1.02 H new ATOM 0 HD11 LEU A 18 -3.015 -2.855 9.526 1.00 1.41 H new ATOM 0 HD12 LEU A 18 -4.572 -2.404 8.791 1.00 1.41 H new ATOM 0 HD13 LEU A 18 -3.909 -4.036 8.540 1.00 1.41 H new ATOM 0 HD21 LEU A 18 -1.055 -2.969 8.337 1.00 1.91 H new ATOM 0 HD22 LEU A 18 -1.660 -4.213 7.217 1.00 1.91 H new ATOM 0 HD23 LEU A 18 -0.955 -2.709 6.579 1.00 1.91 H new ATOM 240 N CYS A 19 -5.301 -3.601 3.688 1.00 0.34 N ATOM 241 CA CYS A 19 -6.276 -3.282 2.672 1.00 0.25 C ATOM 242 C CYS A 19 -6.887 -4.598 2.231 1.00 0.37 C ATOM 243 O CYS A 19 -6.293 -5.657 2.445 1.00 0.63 O ATOM 244 CB CYS A 19 -5.648 -2.547 1.477 1.00 0.21 C ATOM 245 SG CYS A 19 -4.836 -0.996 1.918 1.00 0.36 S ATOM 0 H CYS A 19 -4.348 -3.676 3.332 1.00 0.34 H new ATOM 0 HA CYS A 19 -7.030 -2.606 3.076 1.00 0.25 H new ATOM 0 HB2 CYS A 19 -4.921 -3.204 1.000 1.00 0.21 H new ATOM 0 HB3 CYS A 19 -6.424 -2.343 0.740 1.00 0.21 H new ATOM 250 N THR A 20 -8.075 -4.559 1.638 1.00 0.36 N ATOM 251 CA THR A 20 -8.638 -5.723 0.980 1.00 0.48 C ATOM 252 C THR A 20 -7.840 -5.986 -0.296 1.00 0.44 C ATOM 253 O THR A 20 -6.670 -6.313 -0.198 1.00 0.80 O ATOM 254 CB THR A 20 -10.145 -5.564 0.770 1.00 0.74 C ATOM 255 OG1 THR A 20 -10.779 -5.120 1.956 1.00 1.31 O ATOM 256 CG2 THR A 20 -10.689 -6.943 0.396 1.00 1.25 C ATOM 0 H THR A 20 -8.666 -3.728 1.602 1.00 0.36 H new ATOM 0 HA THR A 20 -8.548 -6.610 1.607 1.00 0.48 H new ATOM 0 HB THR A 20 -10.339 -4.826 -0.008 1.00 0.74 H new ATOM 0 HG1 THR A 20 -11.741 -5.024 1.796 1.00 1.31 H new ATOM 0 HG21 THR A 20 -11.765 -6.878 0.236 1.00 1.25 H new ATOM 0 HG22 THR A 20 -10.206 -7.289 -0.518 1.00 1.25 H new ATOM 0 HG23 THR A 20 -10.484 -7.646 1.203 1.00 1.25 H new ATOM 264 N GLU A 21 -8.403 -5.813 -1.491 1.00 0.48 N ATOM 265 CA GLU A 21 -7.704 -5.938 -2.756 1.00 0.63 C ATOM 266 C GLU A 21 -8.660 -5.422 -3.828 1.00 0.91 C ATOM 267 O GLU A 21 -9.843 -5.214 -3.552 1.00 1.18 O ATOM 268 CB GLU A 21 -7.244 -7.390 -3.006 1.00 0.84 C ATOM 269 CG GLU A 21 -6.335 -7.519 -4.237 1.00 1.64 C ATOM 270 CD GLU A 21 -5.426 -8.729 -4.183 1.00 2.27 C ATOM 271 OE1 GLU A 21 -5.732 -9.700 -3.464 1.00 2.57 O ATOM 272 OE2 GLU A 21 -4.378 -8.692 -4.858 1.00 3.51 O ATOM 0 H GLU A 21 -9.389 -5.575 -1.602 1.00 0.48 H new ATOM 0 HA GLU A 21 -6.785 -5.352 -2.765 1.00 0.63 H new ATOM 0 HB2 GLU A 21 -6.713 -7.755 -2.127 1.00 0.84 H new ATOM 0 HB3 GLU A 21 -8.119 -8.027 -3.137 1.00 0.84 H new ATOM 0 HG2 GLU A 21 -6.953 -7.577 -5.133 1.00 1.64 H new ATOM 0 HG3 GLU A 21 -5.726 -6.619 -4.327 1.00 1.64 H new ATOM 279 N GLY A 22 -8.140 -5.152 -5.017 1.00 1.16 N ATOM 280 CA GLY A 22 -8.900 -4.813 -6.207 1.00 1.55 C ATOM 281 C GLY A 22 -8.971 -3.304 -6.406 1.00 1.71 C ATOM 282 O GLY A 22 -9.080 -2.835 -7.539 1.00 2.99 O ATOM 0 H GLY A 22 -7.134 -5.164 -5.183 1.00 1.16 H new ATOM 0 HA2 GLY A 22 -8.439 -5.276 -7.080 1.00 1.55 H new ATOM 0 HA3 GLY A 22 -9.908 -5.219 -6.125 1.00 1.55 H new ATOM 286 N GLU A 23 -8.866 -2.569 -5.301 1.00 0.88 N ATOM 287 CA GLU A 23 -9.078 -1.136 -5.190 1.00 0.72 C ATOM 288 C GLU A 23 -8.471 -0.665 -3.876 1.00 0.53 C ATOM 289 O GLU A 23 -7.616 0.218 -3.880 1.00 0.54 O ATOM 290 CB GLU A 23 -10.575 -0.800 -5.235 1.00 1.01 C ATOM 291 CG GLU A 23 -11.012 -0.382 -6.645 1.00 2.36 C ATOM 292 CD GLU A 23 -12.468 -0.007 -6.657 1.00 2.93 C ATOM 293 OE1 GLU A 23 -13.282 -0.951 -6.791 1.00 4.15 O ATOM 294 OE2 GLU A 23 -12.753 1.193 -6.462 1.00 3.02 O ATOM 0 H GLU A 23 -8.615 -2.989 -4.406 1.00 0.88 H new ATOM 0 HA GLU A 23 -8.601 -0.629 -6.029 1.00 0.72 H new ATOM 0 HB2 GLU A 23 -11.154 -1.666 -4.915 1.00 1.01 H new ATOM 0 HB3 GLU A 23 -10.790 0.005 -4.532 1.00 1.01 H new ATOM 0 HG2 GLU A 23 -10.411 0.462 -6.983 1.00 2.36 H new ATOM 0 HG3 GLU A 23 -10.835 -1.200 -7.344 1.00 2.36 H new ATOM 301 N ASP A 24 -8.890 -1.276 -2.761 1.00 0.47 N ATOM 302 CA ASP A 24 -8.411 -0.874 -1.446 1.00 0.45 C ATOM 303 C ASP A 24 -6.899 -0.930 -1.430 1.00 0.35 C ATOM 304 O ASP A 24 -6.223 0.041 -1.096 1.00 0.40 O ATOM 305 CB ASP A 24 -8.949 -1.823 -0.365 1.00 0.56 C ATOM 306 CG ASP A 24 -8.846 -1.247 1.033 1.00 0.69 C ATOM 307 OD1 ASP A 24 -8.744 -0.016 1.168 1.00 1.48 O ATOM 308 OD2 ASP A 24 -9.038 -2.028 1.988 1.00 2.00 O ATOM 0 H ASP A 24 -9.557 -2.047 -2.750 1.00 0.47 H new ATOM 0 HA ASP A 24 -8.759 0.138 -1.241 1.00 0.45 H new ATOM 0 HB2 ASP A 24 -9.992 -2.056 -0.580 1.00 0.56 H new ATOM 0 HB3 ASP A 24 -8.397 -2.762 -0.407 1.00 0.56 H new ATOM 313 N ARG A 25 -6.373 -2.091 -1.840 1.00 0.32 N ATOM 314 CA ARG A 25 -4.950 -2.178 -2.060 1.00 0.26 C ATOM 315 C ARG A 25 -4.596 -1.156 -3.121 1.00 0.23 C ATOM 316 O ARG A 25 -3.816 -0.290 -2.800 1.00 0.32 O ATOM 317 CB ARG A 25 -4.450 -3.546 -2.543 1.00 0.45 C ATOM 318 CG ARG A 25 -4.251 -4.508 -1.382 1.00 0.57 C ATOM 319 CD ARG A 25 -3.724 -5.877 -1.841 1.00 0.66 C ATOM 320 NE ARG A 25 -4.242 -6.910 -0.940 1.00 0.42 N ATOM 321 CZ ARG A 25 -4.027 -8.230 -0.982 1.00 0.56 C ATOM 322 NH1 ARG A 25 -3.083 -8.728 -1.781 1.00 0.85 N ATOM 323 NH2 ARG A 25 -4.780 -9.032 -0.232 1.00 0.95 N ATOM 0 H ARG A 25 -6.900 -2.946 -2.017 1.00 0.32 H new ATOM 0 HA ARG A 25 -4.473 -2.003 -1.096 1.00 0.26 H new ATOM 0 HB2 ARG A 25 -5.166 -3.968 -3.248 1.00 0.45 H new ATOM 0 HB3 ARG A 25 -3.509 -3.422 -3.080 1.00 0.45 H new ATOM 0 HG2 ARG A 25 -3.551 -4.073 -0.669 1.00 0.57 H new ATOM 0 HG3 ARG A 25 -5.198 -4.643 -0.859 1.00 0.57 H new ATOM 0 HD2 ARG A 25 -4.038 -6.078 -2.865 1.00 0.66 H new ATOM 0 HD3 ARG A 25 -2.634 -5.883 -1.835 1.00 0.66 H new ATOM 0 HE ARG A 25 -4.843 -6.581 -0.185 1.00 0.42 H new ATOM 0 HH11 ARG A 25 -2.524 -8.103 -2.361 1.00 0.85 H new ATOM 0 HH12 ARG A 25 -2.920 -9.734 -1.812 1.00 0.85 H new ATOM 0 HH21 ARG A 25 -5.508 -8.638 0.363 1.00 0.95 H new ATOM 0 HH22 ARG A 25 -4.628 -10.040 -0.253 1.00 0.95 H new ATOM 337 N THR A 26 -5.107 -1.241 -4.354 1.00 0.34 N ATOM 338 CA THR A 26 -4.614 -0.428 -5.458 1.00 0.34 C ATOM 339 C THR A 26 -4.274 1.002 -5.041 1.00 0.26 C ATOM 340 O THR A 26 -3.140 1.433 -5.230 1.00 0.26 O ATOM 341 CB THR A 26 -5.619 -0.406 -6.611 1.00 0.49 C ATOM 342 OG1 THR A 26 -6.146 -1.692 -6.848 1.00 0.68 O ATOM 343 CG2 THR A 26 -4.930 0.102 -7.884 1.00 0.68 C ATOM 0 H THR A 26 -5.868 -1.871 -4.608 1.00 0.34 H new ATOM 0 HA THR A 26 -3.688 -0.898 -5.790 1.00 0.34 H new ATOM 0 HB THR A 26 -6.438 0.260 -6.338 1.00 0.49 H new ATOM 0 HG1 THR A 26 -6.787 -1.652 -7.588 1.00 0.68 H new ATOM 0 HG21 THR A 26 -5.647 0.117 -8.705 1.00 0.68 H new ATOM 0 HG22 THR A 26 -4.551 1.110 -7.715 1.00 0.68 H new ATOM 0 HG23 THR A 26 -4.102 -0.559 -8.138 1.00 0.68 H new ATOM 351 N GLY A 27 -5.221 1.732 -4.451 1.00 0.40 N ATOM 352 CA GLY A 27 -4.975 3.123 -4.118 1.00 0.57 C ATOM 353 C GLY A 27 -3.802 3.268 -3.151 1.00 0.60 C ATOM 354 O GLY A 27 -3.011 4.203 -3.288 1.00 0.84 O ATOM 0 H GLY A 27 -6.147 1.386 -4.200 1.00 0.40 H new ATOM 0 HA2 GLY A 27 -4.769 3.685 -5.029 1.00 0.57 H new ATOM 0 HA3 GLY A 27 -5.871 3.555 -3.672 1.00 0.57 H new ATOM 358 N CYS A 28 -3.668 2.343 -2.202 1.00 0.48 N ATOM 359 CA CYS A 28 -2.480 2.241 -1.369 1.00 0.50 C ATOM 360 C CYS A 28 -1.254 1.915 -2.210 1.00 0.64 C ATOM 361 O CYS A 28 -0.264 2.635 -2.221 1.00 0.92 O ATOM 362 CB CYS A 28 -2.635 1.137 -0.316 1.00 0.37 C ATOM 363 SG CYS A 28 -1.006 0.720 0.313 1.00 1.18 S ATOM 0 H CYS A 28 -4.382 1.645 -1.992 1.00 0.48 H new ATOM 0 HA CYS A 28 -2.354 3.206 -0.879 1.00 0.50 H new ATOM 0 HB2 CYS A 28 -3.280 1.475 0.495 1.00 0.37 H new ATOM 0 HB3 CYS A 28 -3.108 0.259 -0.755 1.00 0.37 H new ATOM 368 N TYR A 29 -1.304 0.756 -2.846 1.00 0.41 N ATOM 369 CA TYR A 29 -0.205 0.054 -3.456 1.00 0.38 C ATOM 370 C TYR A 29 0.494 1.028 -4.390 1.00 0.36 C ATOM 371 O TYR A 29 1.695 1.234 -4.288 1.00 0.36 O ATOM 372 CB TYR A 29 -0.787 -1.159 -4.199 1.00 0.42 C ATOM 373 CG TYR A 29 -0.049 -2.451 -3.955 1.00 0.46 C ATOM 374 CD1 TYR A 29 -0.474 -3.296 -2.912 1.00 0.53 C ATOM 375 CD2 TYR A 29 0.977 -2.862 -4.817 1.00 0.67 C ATOM 376 CE1 TYR A 29 0.053 -4.591 -2.794 1.00 0.53 C ATOM 377 CE2 TYR A 29 1.513 -4.150 -4.686 1.00 0.81 C ATOM 378 CZ TYR A 29 1.037 -5.023 -3.694 1.00 0.64 C ATOM 379 OH TYR A 29 1.569 -6.276 -3.628 1.00 0.87 O ATOM 0 H TYR A 29 -2.183 0.250 -2.953 1.00 0.41 H new ATOM 0 HA TYR A 29 0.526 -0.309 -2.734 1.00 0.38 H new ATOM 0 HB2 TYR A 29 -1.828 -1.287 -3.901 1.00 0.42 H new ATOM 0 HB3 TYR A 29 -0.785 -0.950 -5.269 1.00 0.42 H new ATOM 0 HD1 TYR A 29 -1.208 -2.946 -2.201 1.00 0.53 H new ATOM 0 HD2 TYR A 29 1.351 -2.191 -5.576 1.00 0.67 H new ATOM 0 HE1 TYR A 29 -0.297 -5.251 -2.014 1.00 0.53 H new ATOM 0 HE2 TYR A 29 2.298 -4.474 -5.353 1.00 0.81 H new ATOM 0 HH TYR A 29 1.459 -6.631 -2.721 1.00 0.87 H new ATOM 389 N MET A 30 -0.292 1.678 -5.246 1.00 0.38 N ATOM 390 CA MET A 30 0.143 2.706 -6.165 1.00 0.43 C ATOM 391 C MET A 30 1.019 3.774 -5.493 1.00 0.45 C ATOM 392 O MET A 30 2.012 4.186 -6.089 1.00 0.49 O ATOM 393 CB MET A 30 -1.097 3.275 -6.864 1.00 0.42 C ATOM 394 CG MET A 30 -1.696 2.253 -7.850 1.00 0.42 C ATOM 395 SD MET A 30 -0.656 1.634 -9.199 1.00 1.68 S ATOM 396 CE MET A 30 -0.078 3.170 -9.939 1.00 2.99 C ATOM 0 H MET A 30 -1.292 1.488 -5.314 1.00 0.38 H new ATOM 0 HA MET A 30 0.801 2.272 -6.918 1.00 0.43 H new ATOM 0 HB2 MET A 30 -1.845 3.548 -6.119 1.00 0.42 H new ATOM 0 HB3 MET A 30 -0.831 4.187 -7.398 1.00 0.42 H new ATOM 0 HG2 MET A 30 -2.033 1.393 -7.271 1.00 0.42 H new ATOM 0 HG3 MET A 30 -2.582 2.704 -8.296 1.00 0.42 H new ATOM 0 HE1 MET A 30 0.501 2.947 -10.835 1.00 2.99 H new ATOM 0 HE2 MET A 30 -0.934 3.791 -10.205 1.00 2.99 H new ATOM 0 HE3 MET A 30 0.550 3.704 -9.226 1.00 2.99 H new ATOM 406 N TYR A 31 0.717 4.203 -4.263 1.00 0.44 N ATOM 407 CA TYR A 31 1.596 5.112 -3.532 1.00 0.43 C ATOM 408 C TYR A 31 2.984 4.496 -3.405 1.00 0.39 C ATOM 409 O TYR A 31 3.978 5.051 -3.873 1.00 0.45 O ATOM 410 CB TYR A 31 1.053 5.428 -2.120 1.00 0.42 C ATOM 411 CG TYR A 31 1.974 6.322 -1.314 1.00 0.43 C ATOM 412 CD1 TYR A 31 2.026 7.703 -1.570 1.00 0.69 C ATOM 413 CD2 TYR A 31 2.858 5.757 -0.374 1.00 0.45 C ATOM 414 CE1 TYR A 31 2.981 8.503 -0.918 1.00 0.93 C ATOM 415 CE2 TYR A 31 3.837 6.552 0.245 1.00 0.59 C ATOM 416 CZ TYR A 31 3.903 7.926 -0.032 1.00 0.85 C ATOM 417 OH TYR A 31 4.928 8.673 0.466 1.00 1.27 O ATOM 0 H TYR A 31 -0.127 3.935 -3.757 1.00 0.44 H new ATOM 0 HA TYR A 31 1.644 6.044 -4.095 1.00 0.43 H new ATOM 0 HB2 TYR A 31 0.079 5.908 -2.211 1.00 0.42 H new ATOM 0 HB3 TYR A 31 0.899 4.494 -1.579 1.00 0.42 H new ATOM 0 HD1 TYR A 31 1.333 8.150 -2.267 1.00 0.69 H new ATOM 0 HD2 TYR A 31 2.783 4.708 -0.128 1.00 0.45 H new ATOM 0 HE1 TYR A 31 3.005 9.567 -1.100 1.00 0.93 H new ATOM 0 HE2 TYR A 31 4.539 6.106 0.934 1.00 0.59 H new ATOM 0 HH TYR A 31 5.473 8.122 1.065 1.00 1.27 H new ATOM 427 N ILE A 32 3.051 3.355 -2.732 1.00 0.36 N ATOM 428 CA ILE A 32 4.299 2.704 -2.359 1.00 0.36 C ATOM 429 C ILE A 32 5.086 2.428 -3.626 1.00 0.32 C ATOM 430 O ILE A 32 6.243 2.783 -3.764 1.00 0.40 O ATOM 431 CB ILE A 32 4.012 1.394 -1.613 1.00 0.41 C ATOM 432 CG1 ILE A 32 2.978 1.650 -0.509 1.00 0.86 C ATOM 433 CG2 ILE A 32 5.326 0.810 -1.069 1.00 0.76 C ATOM 434 CD1 ILE A 32 2.758 0.401 0.318 1.00 0.43 C ATOM 0 H ILE A 32 2.222 2.846 -2.424 1.00 0.36 H new ATOM 0 HA ILE A 32 4.875 3.349 -1.695 1.00 0.36 H new ATOM 0 HB ILE A 32 3.587 0.654 -2.291 1.00 0.41 H new ATOM 0 HG12 ILE A 32 3.318 2.462 0.133 1.00 0.86 H new ATOM 0 HG13 ILE A 32 2.035 1.969 -0.954 1.00 0.86 H new ATOM 0 HG21 ILE A 32 5.119 -0.120 -0.540 1.00 0.76 H new ATOM 0 HG22 ILE A 32 6.007 0.613 -1.897 1.00 0.76 H new ATOM 0 HG23 ILE A 32 5.785 1.523 -0.384 1.00 0.76 H new ATOM 0 HD11 ILE A 32 2.021 0.604 1.095 1.00 0.43 H new ATOM 0 HD12 ILE A 32 2.396 -0.402 -0.324 1.00 0.43 H new ATOM 0 HD13 ILE A 32 3.698 0.100 0.779 1.00 0.43 H new ATOM 446 N TYR A 33 4.403 1.837 -4.579 1.00 0.27 N ATOM 447 CA TYR A 33 4.859 1.473 -5.893 1.00 0.34 C ATOM 448 C TYR A 33 5.435 2.683 -6.638 1.00 0.42 C ATOM 449 O TYR A 33 6.326 2.540 -7.475 1.00 0.61 O ATOM 450 CB TYR A 33 3.622 0.892 -6.559 1.00 0.36 C ATOM 451 CG TYR A 33 3.790 0.369 -7.952 1.00 0.52 C ATOM 452 CD1 TYR A 33 3.997 -1.009 -8.149 1.00 0.67 C ATOM 453 CD2 TYR A 33 3.435 1.200 -9.025 1.00 0.78 C ATOM 454 CE1 TYR A 33 3.777 -1.565 -9.418 1.00 0.92 C ATOM 455 CE2 TYR A 33 3.227 0.642 -10.289 1.00 0.95 C ATOM 456 CZ TYR A 33 3.428 -0.732 -10.486 1.00 0.98 C ATOM 457 OH TYR A 33 3.147 -1.271 -11.706 1.00 1.40 O ATOM 0 H TYR A 33 3.427 1.577 -4.437 1.00 0.27 H new ATOM 0 HA TYR A 33 5.680 0.756 -5.882 1.00 0.34 H new ATOM 0 HB2 TYR A 33 3.249 0.081 -5.934 1.00 0.36 H new ATOM 0 HB3 TYR A 33 2.851 1.662 -6.576 1.00 0.36 H new ATOM 0 HD1 TYR A 33 4.323 -1.633 -7.330 1.00 0.67 H new ATOM 0 HD2 TYR A 33 3.323 2.264 -8.875 1.00 0.78 H new ATOM 0 HE1 TYR A 33 3.876 -2.630 -9.569 1.00 0.92 H new ATOM 0 HE2 TYR A 33 2.912 1.267 -11.112 1.00 0.95 H new ATOM 0 HH TYR A 33 2.922 -0.555 -12.336 1.00 1.40 H new ATOM 467 N SER A 34 4.944 3.890 -6.348 1.00 0.41 N ATOM 468 CA SER A 34 5.466 5.104 -6.952 1.00 0.52 C ATOM 469 C SER A 34 6.561 5.745 -6.106 1.00 0.38 C ATOM 470 O SER A 34 7.243 6.638 -6.602 1.00 0.62 O ATOM 471 CB SER A 34 4.324 6.091 -7.167 1.00 0.85 C ATOM 472 OG SER A 34 3.365 5.482 -8.013 1.00 1.37 O ATOM 0 H SER A 34 4.179 4.046 -5.692 1.00 0.41 H new ATOM 0 HA SER A 34 5.916 4.836 -7.908 1.00 0.52 H new ATOM 0 HB2 SER A 34 3.872 6.362 -6.213 1.00 0.85 H new ATOM 0 HB3 SER A 34 4.697 7.012 -7.616 1.00 0.85 H new ATOM 0 HG SER A 34 2.629 5.128 -7.471 1.00 1.37 H new ATOM 478 N ASN A 35 6.702 5.358 -4.836 1.00 0.31 N ATOM 479 CA ASN A 35 7.531 6.096 -3.881 1.00 0.43 C ATOM 480 C ASN A 35 8.701 5.292 -3.331 1.00 0.49 C ATOM 481 O ASN A 35 9.692 5.879 -2.907 1.00 0.77 O ATOM 482 CB ASN A 35 6.679 6.607 -2.708 1.00 0.54 C ATOM 483 CG ASN A 35 5.922 7.889 -3.036 1.00 0.69 C ATOM 484 OD1 ASN A 35 6.425 8.986 -2.808 1.00 0.99 O ATOM 485 ND2 ASN A 35 4.714 7.785 -3.567 1.00 0.68 N ATOM 0 H ASN A 35 6.249 4.532 -4.444 1.00 0.31 H new ATOM 0 HA ASN A 35 7.950 6.930 -4.444 1.00 0.43 H new ATOM 0 HB2 ASN A 35 5.966 5.834 -2.420 1.00 0.54 H new ATOM 0 HB3 ASN A 35 7.324 6.783 -1.847 1.00 0.54 H new ATOM 0 HD21 ASN A 35 4.183 8.626 -3.795 1.00 0.68 H new ATOM 0 HD22 ASN A 35 4.314 6.864 -3.749 1.00 0.68 H new ATOM 492 N CYS A 36 8.597 3.971 -3.268 1.00 0.35 N ATOM 493 CA CYS A 36 9.516 3.111 -2.528 1.00 0.39 C ATOM 494 C CYS A 36 10.395 2.347 -3.512 1.00 0.43 C ATOM 495 O CYS A 36 9.891 1.920 -4.553 1.00 0.51 O ATOM 496 CB CYS A 36 8.740 2.105 -1.664 1.00 0.36 C ATOM 497 SG CYS A 36 9.380 1.905 0.005 1.00 0.83 S ATOM 0 H CYS A 36 7.855 3.454 -3.740 1.00 0.35 H new ATOM 0 HA CYS A 36 10.130 3.735 -1.879 1.00 0.39 H new ATOM 0 HB2 CYS A 36 7.699 2.423 -1.605 1.00 0.36 H new ATOM 0 HB3 CYS A 36 8.749 1.135 -2.162 1.00 0.36 H new ATOM 502 N PRO A 37 11.693 2.159 -3.242 1.00 0.54 N ATOM 503 CA PRO A 37 12.518 1.286 -4.057 1.00 0.64 C ATOM 504 C PRO A 37 12.078 -0.163 -3.809 1.00 0.67 C ATOM 505 O PRO A 37 11.580 -0.467 -2.724 1.00 0.80 O ATOM 506 CB PRO A 37 13.952 1.546 -3.590 1.00 0.86 C ATOM 507 CG PRO A 37 13.777 1.915 -2.116 1.00 0.86 C ATOM 508 CD PRO A 37 12.415 2.613 -2.068 1.00 0.65 C ATOM 0 HA PRO A 37 12.433 1.466 -5.129 1.00 0.64 H new ATOM 0 HB2 PRO A 37 14.582 0.665 -3.713 1.00 0.86 H new ATOM 0 HB3 PRO A 37 14.419 2.353 -4.154 1.00 0.86 H new ATOM 0 HG2 PRO A 37 13.795 1.031 -1.478 1.00 0.86 H new ATOM 0 HG3 PRO A 37 14.575 2.573 -1.772 1.00 0.86 H new ATOM 0 HD2 PRO A 37 11.877 2.357 -1.155 1.00 0.65 H new ATOM 0 HD3 PRO A 37 12.531 3.697 -2.076 1.00 0.65 H new ATOM 516 N PRO A 38 12.254 -1.075 -4.774 1.00 0.80 N ATOM 517 CA PRO A 38 12.792 -0.838 -6.107 1.00 0.93 C ATOM 518 C PRO A 38 11.695 -0.419 -7.102 1.00 1.21 C ATOM 519 O PRO A 38 11.867 -0.598 -8.306 1.00 1.71 O ATOM 520 CB PRO A 38 13.384 -2.196 -6.498 1.00 1.09 C ATOM 521 CG PRO A 38 12.394 -3.176 -5.871 1.00 1.23 C ATOM 522 CD PRO A 38 12.058 -2.498 -4.544 1.00 1.07 C ATOM 0 HA PRO A 38 13.519 -0.026 -6.121 1.00 0.93 H new ATOM 0 HB2 PRO A 38 13.446 -2.316 -7.580 1.00 1.09 H new ATOM 0 HB3 PRO A 38 14.392 -2.329 -6.105 1.00 1.09 H new ATOM 0 HG2 PRO A 38 11.509 -3.313 -6.493 1.00 1.23 H new ATOM 0 HG3 PRO A 38 12.836 -4.161 -5.723 1.00 1.23 H new ATOM 0 HD2 PRO A 38 11.032 -2.709 -4.244 1.00 1.07 H new ATOM 0 HD3 PRO A 38 12.704 -2.859 -3.744 1.00 1.07 H new ATOM 530 N TYR A 39 10.558 0.110 -6.642 1.00 1.06 N ATOM 531 CA TYR A 39 9.402 0.326 -7.501 1.00 1.49 C ATOM 532 C TYR A 39 9.473 1.694 -8.171 1.00 1.71 C ATOM 533 O TYR A 39 9.402 1.768 -9.396 1.00 2.31 O ATOM 534 CB TYR A 39 8.107 0.193 -6.699 1.00 1.50 C ATOM 535 CG TYR A 39 8.095 -0.918 -5.678 1.00 1.59 C ATOM 536 CD1 TYR A 39 8.322 -2.248 -6.069 1.00 2.17 C ATOM 537 CD2 TYR A 39 7.888 -0.606 -4.324 1.00 1.39 C ATOM 538 CE1 TYR A 39 8.305 -3.267 -5.104 1.00 2.53 C ATOM 539 CE2 TYR A 39 7.911 -1.619 -3.359 1.00 1.84 C ATOM 540 CZ TYR A 39 8.061 -2.954 -3.759 1.00 2.37 C ATOM 541 OH TYR A 39 7.858 -3.950 -2.855 1.00 2.87 O ATOM 0 H TYR A 39 10.418 0.396 -5.673 1.00 1.06 H new ATOM 0 HA TYR A 39 9.410 -0.437 -8.279 1.00 1.49 H new ATOM 0 HB2 TYR A 39 7.916 1.137 -6.188 1.00 1.50 H new ATOM 0 HB3 TYR A 39 7.282 0.035 -7.394 1.00 1.50 H new ATOM 0 HD1 TYR A 39 8.509 -2.485 -7.106 1.00 2.17 H new ATOM 0 HD2 TYR A 39 7.711 0.417 -4.027 1.00 1.39 H new ATOM 0 HE1 TYR A 39 8.480 -4.292 -5.397 1.00 2.53 H new ATOM 0 HE2 TYR A 39 7.814 -1.374 -2.312 1.00 1.84 H new ATOM 0 HH TYR A 39 7.052 -4.452 -3.097 1.00 2.87 H new ATOM 551 N VAL A 40 9.597 2.748 -7.354 1.00 1.43 N ATOM 552 CA VAL A 40 9.622 4.151 -7.737 1.00 1.78 C ATOM 553 C VAL A 40 10.263 4.379 -9.105 1.00 2.65 C ATOM 554 O VAL A 40 11.392 3.963 -9.337 1.00 3.33 O ATOM 555 CB VAL A 40 10.261 4.985 -6.609 1.00 1.42 C ATOM 556 CG1 VAL A 40 11.602 4.445 -6.102 1.00 2.21 C ATOM 557 CG2 VAL A 40 10.467 6.448 -7.001 1.00 2.16 C ATOM 558 OXT VAL A 40 9.562 4.781 -10.030 1.00 3.68 O ATOM 0 H VAL A 40 9.688 2.627 -6.345 1.00 1.43 H new ATOM 0 HA VAL A 40 8.596 4.496 -7.862 1.00 1.78 H new ATOM 0 HB VAL A 40 9.531 4.907 -5.803 1.00 1.42 H new ATOM 0 HG11 VAL A 40 11.979 5.092 -5.310 1.00 2.21 H new ATOM 0 HG12 VAL A 40 11.464 3.437 -5.711 1.00 2.21 H new ATOM 0 HG13 VAL A 40 12.318 4.421 -6.923 1.00 2.21 H new ATOM 0 HG21 VAL A 40 10.920 6.987 -6.169 1.00 2.16 H new ATOM 0 HG22 VAL A 40 11.124 6.503 -7.869 1.00 2.16 H new ATOM 0 HG23 VAL A 40 9.505 6.898 -7.245 1.00 2.16 H new