USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 254 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 4 THR OG1 : rot 35:sc= 0.517 USER MOD Single : A 6 ASN : amide:sc= -0.737 K(o=-0.74,f=0.0075) USER MOD Single : A 10 TYR OH : rot 120:sc= -0.0298 USER MOD Single : A 11 ASN : amide:sc= 0.831 K(o=0.83,f=0) USER MOD Single : A 13 GLN : amide:sc= -0.0572 X(o=-0.057,f=-0.038) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 HIS : no HD1:sc= -2.33! C(o=-2.3!,f=-6.3!) USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 40 GLN : amide:sc= -7.94! K(o=-7.9!,f=-2.6) USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 2 46.625 10.758 -4.684 1.00 0.00 N ATOM 19 CA CYS A 2 47.414 9.533 -4.696 1.00 0.00 C ATOM 20 C CYS A 2 46.511 8.309 -4.594 1.00 0.00 C ATOM 21 O CYS A 2 46.366 7.559 -5.559 1.00 0.00 O ATOM 22 CB CYS A 2 48.432 9.549 -3.561 1.00 0.00 C ATOM 23 SG CYS A 2 49.891 10.578 -3.921 1.00 0.00 S ATOM 0 HA CYS A 2 47.952 9.477 -5.642 1.00 0.00 H new ATOM 0 HB2 CYS A 2 47.951 9.917 -2.655 1.00 0.00 H new ATOM 0 HB3 CYS A 2 48.756 8.528 -3.358 1.00 0.00 H new ATOM 28 N ASP A 3 45.887 8.124 -3.429 1.00 0.00 N ATOM 29 CA ASP A 3 44.971 6.998 -3.212 1.00 0.00 C ATOM 30 C ASP A 3 45.724 5.711 -2.856 1.00 0.00 C ATOM 31 O ASP A 3 46.711 5.745 -2.124 1.00 0.00 O ATOM 32 CB ASP A 3 44.102 6.797 -4.458 1.00 0.00 C ATOM 33 CG ASP A 3 42.705 6.309 -4.123 1.00 0.00 C ATOM 34 OD1 ASP A 3 41.877 7.135 -3.686 1.00 0.00 O ATOM 35 OD2 ASP A 3 42.439 5.101 -4.300 1.00 0.00 O ATOM 0 H ASP A 3 45.998 8.737 -2.621 1.00 0.00 H new ATOM 0 HA ASP A 3 44.331 7.235 -2.362 1.00 0.00 H new ATOM 0 HB2 ASP A 3 44.033 7.738 -5.004 1.00 0.00 H new ATOM 0 HB3 ASP A 3 44.584 6.079 -5.121 1.00 0.00 H new ATOM 40 N THR A 4 45.246 4.577 -3.374 1.00 0.00 N ATOM 41 CA THR A 4 45.854 3.289 -3.119 1.00 0.00 C ATOM 42 C THR A 4 47.000 3.059 -4.085 1.00 0.00 C ATOM 43 O THR A 4 46.815 2.996 -5.300 1.00 0.00 O ATOM 44 CB THR A 4 44.819 2.171 -3.253 1.00 0.00 C ATOM 45 OG1 THR A 4 44.257 2.161 -4.554 1.00 0.00 O ATOM 46 CG2 THR A 4 43.681 2.287 -2.262 1.00 0.00 C ATOM 0 H THR A 4 44.427 4.536 -3.980 1.00 0.00 H new ATOM 0 HA THR A 4 46.240 3.281 -2.100 1.00 0.00 H new ATOM 0 HB THR A 4 45.363 1.248 -3.051 1.00 0.00 H new ATOM 0 HG1 THR A 4 44.939 2.422 -5.207 1.00 0.00 H new ATOM 0 HG21 THR A 4 42.983 1.463 -2.411 1.00 0.00 H new ATOM 0 HG22 THR A 4 44.077 2.248 -1.247 1.00 0.00 H new ATOM 0 HG23 THR A 4 43.162 3.234 -2.413 1.00 0.00 H new ATOM 54 N ILE A 5 48.179 2.943 -3.518 1.00 0.00 N ATOM 55 CA ILE A 5 49.396 2.725 -4.281 1.00 0.00 C ATOM 56 C ILE A 5 50.425 2.049 -3.403 1.00 0.00 C ATOM 57 O ILE A 5 51.378 2.662 -2.925 1.00 0.00 O ATOM 58 CB ILE A 5 49.962 4.035 -4.858 1.00 0.00 C ATOM 59 CG1 ILE A 5 50.464 4.987 -3.764 1.00 0.00 C ATOM 60 CG2 ILE A 5 48.911 4.719 -5.713 1.00 0.00 C ATOM 61 CD1 ILE A 5 49.690 4.935 -2.464 1.00 0.00 C ATOM 0 H ILE A 5 48.326 2.997 -2.510 1.00 0.00 H new ATOM 0 HA ILE A 5 49.152 2.083 -5.128 1.00 0.00 H new ATOM 0 HB ILE A 5 50.823 3.777 -5.474 1.00 0.00 H new ATOM 0 HG12 ILE A 5 51.509 4.758 -3.556 1.00 0.00 H new ATOM 0 HG13 ILE A 5 50.431 6.007 -4.148 1.00 0.00 H new ATOM 0 HG21 ILE A 5 49.318 5.645 -6.118 1.00 0.00 H new ATOM 0 HG22 ILE A 5 48.623 4.060 -6.532 1.00 0.00 H new ATOM 0 HG23 ILE A 5 48.036 4.943 -5.103 1.00 0.00 H new ATOM 0 HD11 ILE A 5 50.121 5.643 -1.756 1.00 0.00 H new ATOM 0 HD12 ILE A 5 48.648 5.196 -2.650 1.00 0.00 H new ATOM 0 HD13 ILE A 5 49.743 3.928 -2.049 1.00 0.00 H new ATOM 73 N ASN A 6 50.191 0.779 -3.176 1.00 0.00 N ATOM 74 CA ASN A 6 51.044 -0.023 -2.330 1.00 0.00 C ATOM 75 C ASN A 6 52.234 -0.575 -3.108 1.00 0.00 C ATOM 76 O ASN A 6 52.112 -0.951 -4.274 1.00 0.00 O ATOM 77 CB ASN A 6 50.208 -1.139 -1.715 1.00 0.00 C ATOM 78 CG ASN A 6 49.802 -2.188 -2.732 1.00 0.00 C ATOM 79 OD1 ASN A 6 50.447 -3.229 -2.861 1.00 0.00 O ATOM 80 ND2 ASN A 6 48.726 -1.915 -3.461 1.00 0.00 N ATOM 0 H ASN A 6 49.401 0.270 -3.574 1.00 0.00 H new ATOM 0 HA ASN A 6 51.457 0.597 -1.534 1.00 0.00 H new ATOM 0 HB2 ASN A 6 50.775 -1.614 -0.914 1.00 0.00 H new ATOM 0 HB3 ASN A 6 49.314 -0.711 -1.262 1.00 0.00 H new ATOM 0 HD21 ASN A 6 48.403 -2.581 -4.163 1.00 0.00 H new ATOM 0 HD22 ASN A 6 48.223 -1.039 -3.319 1.00 0.00 H new ATOM 87 N CYS A 7 53.391 -0.587 -2.457 1.00 0.00 N ATOM 88 CA CYS A 7 54.624 -1.052 -3.079 1.00 0.00 C ATOM 89 C CYS A 7 54.974 -2.478 -2.672 1.00 0.00 C ATOM 90 O CYS A 7 54.243 -3.126 -1.923 1.00 0.00 O ATOM 91 CB CYS A 7 55.767 -0.121 -2.690 1.00 0.00 C ATOM 92 SG CYS A 7 55.532 1.600 -3.237 1.00 0.00 S ATOM 0 H CYS A 7 53.501 -0.277 -1.491 1.00 0.00 H new ATOM 0 HA CYS A 7 54.472 -1.045 -4.158 1.00 0.00 H new ATOM 0 HB2 CYS A 7 55.882 -0.135 -1.606 1.00 0.00 H new ATOM 0 HB3 CYS A 7 56.695 -0.504 -3.114 1.00 0.00 H new ATOM 97 N GLU A 8 56.113 -2.952 -3.172 1.00 0.00 N ATOM 98 CA GLU A 8 56.594 -4.293 -2.866 1.00 0.00 C ATOM 99 C GLU A 8 56.991 -4.390 -1.403 1.00 0.00 C ATOM 100 O GLU A 8 57.505 -3.430 -0.831 1.00 0.00 O ATOM 101 CB GLU A 8 57.797 -4.637 -3.743 1.00 0.00 C ATOM 102 CG GLU A 8 57.539 -4.457 -5.231 1.00 0.00 C ATOM 103 CD GLU A 8 58.002 -3.107 -5.742 1.00 0.00 C ATOM 104 OE1 GLU A 8 59.193 -2.779 -5.561 1.00 0.00 O ATOM 105 OE2 GLU A 8 57.171 -2.376 -6.322 1.00 0.00 O ATOM 0 H GLU A 8 56.722 -2.421 -3.795 1.00 0.00 H new ATOM 0 HA GLU A 8 55.789 -5.000 -3.067 1.00 0.00 H new ATOM 0 HB2 GLU A 8 58.640 -4.010 -3.451 1.00 0.00 H new ATOM 0 HB3 GLU A 8 58.088 -5.671 -3.556 1.00 0.00 H new ATOM 0 HG2 GLU A 8 58.050 -5.246 -5.783 1.00 0.00 H new ATOM 0 HG3 GLU A 8 56.473 -4.570 -5.428 1.00 0.00 H new ATOM 112 N ARG A 9 56.759 -5.548 -0.800 1.00 0.00 N ATOM 113 CA ARG A 9 57.107 -5.748 0.601 1.00 0.00 C ATOM 114 C ARG A 9 58.343 -6.606 0.751 1.00 0.00 C ATOM 115 O ARG A 9 58.728 -7.343 -0.156 1.00 0.00 O ATOM 116 CB ARG A 9 55.964 -6.390 1.388 1.00 0.00 C ATOM 117 CG ARG A 9 54.949 -7.128 0.536 1.00 0.00 C ATOM 118 CD ARG A 9 53.877 -6.191 0.003 1.00 0.00 C ATOM 119 NE ARG A 9 52.739 -6.921 -0.549 1.00 0.00 N ATOM 120 CZ ARG A 9 51.519 -6.407 -0.679 1.00 0.00 C ATOM 121 NH1 ARG A 9 51.273 -5.156 -0.306 1.00 0.00 N ATOM 122 NH2 ARG A 9 50.540 -7.144 -1.186 1.00 0.00 N ATOM 0 H ARG A 9 56.335 -6.357 -1.254 1.00 0.00 H new ATOM 0 HA ARG A 9 57.304 -4.756 1.007 1.00 0.00 H new ATOM 0 HB2 ARG A 9 56.385 -7.086 2.113 1.00 0.00 H new ATOM 0 HB3 ARG A 9 55.449 -5.614 1.954 1.00 0.00 H new ATOM 0 HG2 ARG A 9 55.457 -7.612 -0.298 1.00 0.00 H new ATOM 0 HG3 ARG A 9 54.483 -7.917 1.126 1.00 0.00 H new ATOM 0 HD2 ARG A 9 53.534 -5.538 0.806 1.00 0.00 H new ATOM 0 HD3 ARG A 9 54.306 -5.551 -0.768 1.00 0.00 H new ATOM 0 HE ARG A 9 52.889 -7.883 -0.853 1.00 0.00 H new ATOM 0 HH11 ARG A 9 52.022 -4.583 0.083 1.00 0.00 H new ATOM 0 HH12 ARG A 9 50.335 -4.768 -0.409 1.00 0.00 H new ATOM 0 HH21 ARG A 9 50.723 -8.105 -1.476 1.00 0.00 H new ATOM 0 HH22 ARG A 9 49.604 -6.750 -1.286 1.00 0.00 H new ATOM 136 N TYR A 10 58.947 -6.508 1.922 1.00 0.00 N ATOM 137 CA TYR A 10 60.142 -7.285 2.228 1.00 0.00 C ATOM 138 C TYR A 10 59.996 -8.056 3.532 1.00 0.00 C ATOM 139 O TYR A 10 60.727 -9.013 3.792 1.00 0.00 O ATOM 140 CB TYR A 10 61.390 -6.385 2.172 1.00 0.00 C ATOM 141 CG TYR A 10 61.916 -5.797 3.462 1.00 0.00 C ATOM 142 CD1 TYR A 10 62.123 -6.560 4.607 1.00 0.00 C ATOM 143 CD2 TYR A 10 62.225 -4.444 3.512 1.00 0.00 C ATOM 144 CE1 TYR A 10 62.614 -5.985 5.763 1.00 0.00 C ATOM 145 CE2 TYR A 10 62.715 -3.862 4.663 1.00 0.00 C ATOM 146 CZ TYR A 10 62.908 -4.636 5.787 1.00 0.00 C ATOM 147 OH TYR A 10 63.398 -4.062 6.938 1.00 0.00 O ATOM 0 H TYR A 10 58.633 -5.900 2.678 1.00 0.00 H new ATOM 0 HA TYR A 10 60.274 -8.050 1.463 1.00 0.00 H new ATOM 0 HB2 TYR A 10 62.195 -6.963 1.719 1.00 0.00 H new ATOM 0 HB3 TYR A 10 61.172 -5.558 1.496 1.00 0.00 H new ATOM 0 HD1 TYR A 10 61.897 -7.616 4.592 1.00 0.00 H new ATOM 0 HD2 TYR A 10 62.079 -3.835 2.632 1.00 0.00 H new ATOM 0 HE1 TYR A 10 62.767 -6.589 6.645 1.00 0.00 H new ATOM 0 HE2 TYR A 10 62.946 -2.807 4.683 1.00 0.00 H new ATOM 0 HH TYR A 10 64.281 -3.675 6.760 1.00 0.00 H new ATOM 157 N ASN A 11 59.023 -7.656 4.321 1.00 0.00 N ATOM 158 CA ASN A 11 58.722 -8.305 5.590 1.00 0.00 C ATOM 159 C ASN A 11 57.265 -8.048 5.954 1.00 0.00 C ATOM 160 O ASN A 11 56.970 -7.392 6.953 1.00 0.00 O ATOM 161 CB ASN A 11 59.656 -7.792 6.691 1.00 0.00 C ATOM 162 CG ASN A 11 60.469 -8.904 7.322 1.00 0.00 C ATOM 163 OD1 ASN A 11 60.335 -9.188 8.512 1.00 0.00 O ATOM 164 ND2 ASN A 11 61.320 -9.540 6.525 1.00 0.00 N ATOM 0 H ASN A 11 58.412 -6.868 4.104 1.00 0.00 H new ATOM 0 HA ASN A 11 58.881 -9.379 5.492 1.00 0.00 H new ATOM 0 HB2 ASN A 11 60.330 -7.045 6.273 1.00 0.00 H new ATOM 0 HB3 ASN A 11 59.067 -7.294 7.461 1.00 0.00 H new ATOM 0 HD21 ASN A 11 61.895 -10.297 6.894 1.00 0.00 H new ATOM 0 HD22 ASN A 11 61.398 -9.271 5.544 1.00 0.00 H new ATOM 171 N GLY A 12 56.354 -8.534 5.114 1.00 0.00 N ATOM 172 CA GLY A 12 54.941 -8.301 5.354 1.00 0.00 C ATOM 173 C GLY A 12 54.651 -6.815 5.421 1.00 0.00 C ATOM 174 O GLY A 12 53.708 -6.378 6.083 1.00 0.00 O ATOM 0 H GLY A 12 56.567 -9.080 4.279 1.00 0.00 H new ATOM 0 HA2 GLY A 12 54.351 -8.757 4.559 1.00 0.00 H new ATOM 0 HA3 GLY A 12 54.641 -8.778 6.287 1.00 0.00 H new ATOM 178 N GLN A 13 55.497 -6.042 4.746 1.00 0.00 N ATOM 179 CA GLN A 13 55.390 -4.591 4.727 1.00 0.00 C ATOM 180 C GLN A 13 56.033 -4.025 3.471 1.00 0.00 C ATOM 181 O GLN A 13 57.196 -4.317 3.199 1.00 0.00 O ATOM 182 CB GLN A 13 56.123 -4.022 5.941 1.00 0.00 C ATOM 183 CG GLN A 13 55.289 -4.013 7.209 1.00 0.00 C ATOM 184 CD GLN A 13 55.363 -2.691 7.949 1.00 0.00 C ATOM 185 OE1 GLN A 13 55.860 -2.624 9.072 1.00 0.00 O ATOM 186 NE2 GLN A 13 54.867 -1.633 7.320 1.00 0.00 N ATOM 0 H GLN A 13 56.276 -6.407 4.197 1.00 0.00 H new ATOM 0 HA GLN A 13 54.335 -4.318 4.747 1.00 0.00 H new ATOM 0 HB2 GLN A 13 57.027 -4.606 6.115 1.00 0.00 H new ATOM 0 HB3 GLN A 13 56.440 -3.003 5.718 1.00 0.00 H new ATOM 0 HG2 GLN A 13 54.250 -4.226 6.957 1.00 0.00 H new ATOM 0 HG3 GLN A 13 55.628 -4.813 7.868 1.00 0.00 H new ATOM 0 HE21 GLN A 13 54.464 -1.736 6.389 1.00 0.00 H new ATOM 0 HE22 GLN A 13 54.889 -0.717 7.768 1.00 0.00 H new ATOM 195 N VAL A 14 55.309 -3.194 2.715 1.00 0.00 N ATOM 196 CA VAL A 14 55.903 -2.598 1.524 1.00 0.00 C ATOM 197 C VAL A 14 57.225 -1.975 1.931 1.00 0.00 C ATOM 198 O VAL A 14 57.258 -1.116 2.811 1.00 0.00 O ATOM 199 CB VAL A 14 55.004 -1.526 0.873 1.00 0.00 C ATOM 200 CG1 VAL A 14 53.616 -2.082 0.609 1.00 0.00 C ATOM 201 CG2 VAL A 14 54.936 -0.272 1.735 1.00 0.00 C ATOM 0 H VAL A 14 54.342 -2.927 2.901 1.00 0.00 H new ATOM 0 HA VAL A 14 56.036 -3.382 0.778 1.00 0.00 H new ATOM 0 HB VAL A 14 55.446 -1.247 -0.083 1.00 0.00 H new ATOM 0 HG11 VAL A 14 52.997 -1.311 0.150 1.00 0.00 H new ATOM 0 HG12 VAL A 14 53.688 -2.937 -0.063 1.00 0.00 H new ATOM 0 HG13 VAL A 14 53.165 -2.397 1.550 1.00 0.00 H new ATOM 0 HG21 VAL A 14 54.296 0.467 1.253 1.00 0.00 H new ATOM 0 HG22 VAL A 14 54.526 -0.524 2.713 1.00 0.00 H new ATOM 0 HG23 VAL A 14 55.938 0.140 1.857 1.00 0.00 H new ATOM 211 N CYS A 15 58.321 -2.447 1.357 1.00 0.00 N ATOM 212 CA CYS A 15 59.621 -1.948 1.755 1.00 0.00 C ATOM 213 C CYS A 15 59.833 -2.345 3.212 1.00 0.00 C ATOM 214 O CYS A 15 60.166 -1.517 4.055 1.00 0.00 O ATOM 215 CB CYS A 15 59.681 -0.421 1.587 1.00 0.00 C ATOM 216 SG CYS A 15 59.579 0.158 -0.141 1.00 0.00 S ATOM 0 H CYS A 15 58.335 -3.161 0.629 1.00 0.00 H new ATOM 0 HA CYS A 15 60.407 -2.372 1.131 1.00 0.00 H new ATOM 0 HB2 CYS A 15 58.865 0.026 2.155 1.00 0.00 H new ATOM 0 HB3 CYS A 15 60.611 -0.057 2.024 1.00 0.00 H new ATOM 221 N GLY A 16 59.598 -3.639 3.475 1.00 0.00 N ATOM 222 CA GLY A 16 59.705 -4.216 4.815 1.00 0.00 C ATOM 223 C GLY A 16 59.682 -3.207 5.955 1.00 0.00 C ATOM 224 O GLY A 16 60.519 -3.268 6.854 1.00 0.00 O ATOM 0 H GLY A 16 59.328 -4.313 2.759 1.00 0.00 H new ATOM 0 HA2 GLY A 16 58.886 -4.921 4.957 1.00 0.00 H new ATOM 0 HA3 GLY A 16 60.631 -4.788 4.875 1.00 0.00 H new ATOM 228 N GLY A 17 58.723 -2.287 5.927 1.00 0.00 N ATOM 229 CA GLY A 17 58.622 -1.292 6.982 1.00 0.00 C ATOM 230 C GLY A 17 59.281 0.028 6.613 1.00 0.00 C ATOM 231 O GLY A 17 60.269 0.047 5.881 1.00 0.00 O ATOM 0 H GLY A 17 58.016 -2.212 5.196 1.00 0.00 H new ATOM 0 HA2 GLY A 17 57.571 -1.117 7.210 1.00 0.00 H new ATOM 0 HA3 GLY A 17 59.084 -1.682 7.889 1.00 0.00 H new ATOM 235 N PRO A 18 58.750 1.161 7.109 1.00 0.00 N ATOM 236 CA PRO A 18 59.303 2.488 6.812 1.00 0.00 C ATOM 237 C PRO A 18 60.737 2.660 7.301 1.00 0.00 C ATOM 238 O PRO A 18 61.432 3.586 6.883 1.00 0.00 O ATOM 239 CB PRO A 18 58.370 3.454 7.553 1.00 0.00 C ATOM 240 CG PRO A 18 57.133 2.670 7.834 1.00 0.00 C ATOM 241 CD PRO A 18 57.572 1.242 7.987 1.00 0.00 C ATOM 0 HA PRO A 18 59.351 2.660 5.737 1.00 0.00 H new ATOM 0 HB2 PRO A 18 58.827 3.812 8.476 1.00 0.00 H new ATOM 0 HB3 PRO A 18 58.150 4.332 6.945 1.00 0.00 H new ATOM 0 HG2 PRO A 18 56.643 3.026 8.740 1.00 0.00 H new ATOM 0 HG3 PRO A 18 56.414 2.772 7.021 1.00 0.00 H new ATOM 0 HD2 PRO A 18 57.823 1.006 9.021 1.00 0.00 H new ATOM 0 HD3 PRO A 18 56.792 0.545 7.681 1.00 0.00 H new ATOM 249 N GLY A 19 61.183 1.768 8.184 1.00 0.00 N ATOM 250 CA GLY A 19 62.542 1.854 8.699 1.00 0.00 C ATOM 251 C GLY A 19 63.557 2.079 7.595 1.00 0.00 C ATOM 252 O GLY A 19 64.439 2.930 7.711 1.00 0.00 O ATOM 0 H GLY A 19 60.632 0.992 8.551 1.00 0.00 H new ATOM 0 HA2 GLY A 19 62.605 2.669 9.420 1.00 0.00 H new ATOM 0 HA3 GLY A 19 62.786 0.936 9.233 1.00 0.00 H new ATOM 256 N ARG A 20 63.419 1.318 6.516 1.00 0.00 N ATOM 257 CA ARG A 20 64.308 1.429 5.371 1.00 0.00 C ATOM 258 C ARG A 20 63.617 2.191 4.245 1.00 0.00 C ATOM 259 O ARG A 20 64.205 3.070 3.616 1.00 0.00 O ATOM 260 CB ARG A 20 64.709 0.036 4.888 1.00 0.00 C ATOM 261 CG ARG A 20 65.681 -0.673 5.806 1.00 0.00 C ATOM 262 CD ARG A 20 65.179 -0.729 7.233 1.00 0.00 C ATOM 263 NE ARG A 20 63.805 -1.217 7.325 1.00 0.00 N ATOM 264 CZ ARG A 20 63.163 -1.405 8.477 1.00 0.00 C ATOM 265 NH1 ARG A 20 63.768 -1.153 9.630 1.00 0.00 N ATOM 266 NH2 ARG A 20 61.913 -1.845 8.475 1.00 0.00 N ATOM 0 H ARG A 20 62.691 0.611 6.412 1.00 0.00 H new ATOM 0 HA ARG A 20 65.204 1.974 5.669 1.00 0.00 H new ATOM 0 HB2 ARG A 20 63.812 -0.574 4.783 1.00 0.00 H new ATOM 0 HB3 ARG A 20 65.155 0.120 3.897 1.00 0.00 H new ATOM 0 HG2 ARG A 20 65.850 -1.686 5.442 1.00 0.00 H new ATOM 0 HG3 ARG A 20 66.643 -0.161 5.780 1.00 0.00 H new ATOM 0 HD2 ARG A 20 65.831 -1.377 7.819 1.00 0.00 H new ATOM 0 HD3 ARG A 20 65.238 0.266 7.675 1.00 0.00 H new ATOM 0 HE ARG A 20 63.309 -1.426 6.458 1.00 0.00 H new ATOM 0 HH11 ARG A 20 64.730 -0.813 9.638 1.00 0.00 H new ATOM 0 HH12 ARG A 20 63.272 -1.299 10.509 1.00 0.00 H new ATOM 0 HH21 ARG A 20 61.442 -2.040 7.591 1.00 0.00 H new ATOM 0 HH22 ARG A 20 61.422 -1.989 9.357 1.00 0.00 H new ATOM 280 N GLY A 21 62.357 1.844 4.013 1.00 0.00 N ATOM 281 CA GLY A 21 61.571 2.491 2.980 1.00 0.00 C ATOM 282 C GLY A 21 60.088 2.344 3.238 1.00 0.00 C ATOM 283 O GLY A 21 59.645 1.319 3.758 1.00 0.00 O ATOM 0 H GLY A 21 61.861 1.117 4.529 1.00 0.00 H new ATOM 0 HA2 GLY A 21 61.830 3.549 2.933 1.00 0.00 H new ATOM 0 HA3 GLY A 21 61.817 2.059 2.010 1.00 0.00 H new ATOM 287 N LEU A 22 59.312 3.366 2.894 1.00 0.00 N ATOM 288 CA LEU A 22 57.871 3.321 3.122 1.00 0.00 C ATOM 289 C LEU A 22 57.088 3.760 1.886 1.00 0.00 C ATOM 290 O LEU A 22 57.430 4.750 1.246 1.00 0.00 O ATOM 291 CB LEU A 22 57.514 4.165 4.345 1.00 0.00 C ATOM 292 CG LEU A 22 57.080 5.581 4.035 1.00 0.00 C ATOM 293 CD1 LEU A 22 56.020 6.047 5.019 1.00 0.00 C ATOM 294 CD2 LEU A 22 58.279 6.515 4.040 1.00 0.00 C ATOM 0 H LEU A 22 59.650 4.226 2.462 1.00 0.00 H new ATOM 0 HA LEU A 22 57.585 2.288 3.318 1.00 0.00 H new ATOM 0 HB2 LEU A 22 56.714 3.666 4.892 1.00 0.00 H new ATOM 0 HB3 LEU A 22 58.378 4.202 5.008 1.00 0.00 H new ATOM 0 HG LEU A 22 56.639 5.598 3.038 1.00 0.00 H new ATOM 0 HD11 LEU A 22 55.723 7.067 4.777 1.00 0.00 H new ATOM 0 HD12 LEU A 22 55.152 5.391 4.956 1.00 0.00 H new ATOM 0 HD13 LEU A 22 56.424 6.017 6.031 1.00 0.00 H new ATOM 0 HD21 LEU A 22 57.951 7.530 3.815 1.00 0.00 H new ATOM 0 HD22 LEU A 22 58.751 6.495 5.022 1.00 0.00 H new ATOM 0 HD23 LEU A 22 58.996 6.190 3.286 1.00 0.00 H new ATOM 306 N CYS A 23 56.032 3.010 1.569 1.00 0.00 N ATOM 307 CA CYS A 23 55.185 3.307 0.413 1.00 0.00 C ATOM 308 C CYS A 23 53.946 4.078 0.819 1.00 0.00 C ATOM 309 O CYS A 23 53.218 3.676 1.726 1.00 0.00 O ATOM 310 CB CYS A 23 54.784 2.025 -0.316 1.00 0.00 C ATOM 311 SG CYS A 23 54.102 2.309 -1.983 1.00 0.00 S ATOM 0 H CYS A 23 55.742 2.189 2.099 1.00 0.00 H new ATOM 0 HA CYS A 23 55.770 3.929 -0.265 1.00 0.00 H new ATOM 0 HB2 CYS A 23 55.656 1.376 -0.396 1.00 0.00 H new ATOM 0 HB3 CYS A 23 54.045 1.493 0.283 1.00 0.00 H new ATOM 316 N PHE A 24 53.705 5.187 0.132 1.00 0.00 N ATOM 317 CA PHE A 24 52.534 6.008 0.429 1.00 0.00 C ATOM 318 C PHE A 24 52.148 6.853 -0.775 1.00 0.00 C ATOM 319 O PHE A 24 52.511 6.519 -1.902 1.00 0.00 O ATOM 320 CB PHE A 24 52.780 6.883 1.664 1.00 0.00 C ATOM 321 CG PHE A 24 54.135 7.530 1.720 1.00 0.00 C ATOM 322 CD1 PHE A 24 54.903 7.701 0.580 1.00 0.00 C ATOM 323 CD2 PHE A 24 54.640 7.969 2.933 1.00 0.00 C ATOM 324 CE1 PHE A 24 56.141 8.293 0.655 1.00 0.00 C ATOM 325 CE2 PHE A 24 55.878 8.561 3.013 1.00 0.00 C ATOM 326 CZ PHE A 24 56.631 8.724 1.876 1.00 0.00 C ATOM 0 H PHE A 24 54.294 5.537 -0.624 1.00 0.00 H new ATOM 0 HA PHE A 24 51.700 5.343 0.652 1.00 0.00 H new ATOM 0 HB2 PHE A 24 52.019 7.663 1.696 1.00 0.00 H new ATOM 0 HB3 PHE A 24 52.648 6.272 2.557 1.00 0.00 H new ATOM 0 HD1 PHE A 24 54.526 7.367 -0.375 1.00 0.00 H new ATOM 0 HD2 PHE A 24 54.052 7.844 3.830 1.00 0.00 H new ATOM 0 HE1 PHE A 24 56.732 8.422 -0.240 1.00 0.00 H new ATOM 0 HE2 PHE A 24 56.257 8.897 3.967 1.00 0.00 H new ATOM 0 HZ PHE A 24 57.605 9.188 1.934 1.00 0.00 H new ATOM 336 N CYS A 25 51.421 7.953 -0.532 1.00 0.00 N ATOM 337 CA CYS A 25 50.995 8.862 -1.596 1.00 0.00 C ATOM 338 C CYS A 25 51.937 8.762 -2.788 1.00 0.00 C ATOM 339 O CYS A 25 52.983 9.412 -2.829 1.00 0.00 O ATOM 340 CB CYS A 25 50.963 10.296 -1.057 1.00 0.00 C ATOM 341 SG CYS A 25 50.252 11.552 -2.178 1.00 0.00 S ATOM 0 H CYS A 25 51.116 8.233 0.400 1.00 0.00 H new ATOM 0 HA CYS A 25 49.996 8.582 -1.929 1.00 0.00 H new ATOM 0 HB2 CYS A 25 50.394 10.302 -0.128 1.00 0.00 H new ATOM 0 HB3 CYS A 25 51.982 10.593 -0.808 1.00 0.00 H new ATOM 346 N GLY A 26 51.564 7.922 -3.744 1.00 0.00 N ATOM 347 CA GLY A 26 52.386 7.722 -4.914 1.00 0.00 C ATOM 348 C GLY A 26 53.166 6.421 -4.857 1.00 0.00 C ATOM 349 O GLY A 26 52.812 5.459 -5.537 1.00 0.00 O ATOM 0 H GLY A 26 50.703 7.375 -3.727 1.00 0.00 H new ATOM 0 HA2 GLY A 26 51.755 7.726 -5.803 1.00 0.00 H new ATOM 0 HA3 GLY A 26 53.081 8.555 -5.013 1.00 0.00 H new ATOM 353 N LYS A 27 54.238 6.387 -4.059 1.00 0.00 N ATOM 354 CA LYS A 27 55.060 5.181 -3.958 1.00 0.00 C ATOM 355 C LYS A 27 55.809 5.069 -2.629 1.00 0.00 C ATOM 356 O LYS A 27 55.461 5.714 -1.642 1.00 0.00 O ATOM 357 CB LYS A 27 56.093 5.165 -5.067 1.00 0.00 C ATOM 358 CG LYS A 27 55.591 5.642 -6.422 1.00 0.00 C ATOM 359 CD LYS A 27 55.533 7.161 -6.494 1.00 0.00 C ATOM 360 CE LYS A 27 56.639 7.721 -7.373 1.00 0.00 C ATOM 361 NZ LYS A 27 56.146 8.066 -8.735 1.00 0.00 N ATOM 0 H LYS A 27 54.552 7.168 -3.483 1.00 0.00 H new ATOM 0 HA LYS A 27 54.369 4.341 -4.035 1.00 0.00 H new ATOM 0 HB2 LYS A 27 56.935 5.790 -4.768 1.00 0.00 H new ATOM 0 HB3 LYS A 27 56.473 4.149 -5.174 1.00 0.00 H new ATOM 0 HG2 LYS A 27 56.246 5.265 -7.207 1.00 0.00 H new ATOM 0 HG3 LYS A 27 54.599 5.230 -6.609 1.00 0.00 H new ATOM 0 HD2 LYS A 27 54.564 7.471 -6.886 1.00 0.00 H new ATOM 0 HD3 LYS A 27 55.619 7.577 -5.490 1.00 0.00 H new ATOM 0 HE2 LYS A 27 57.060 8.610 -6.904 1.00 0.00 H new ATOM 0 HE3 LYS A 27 57.444 6.991 -7.453 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 56.931 8.444 -9.303 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 55.767 7.213 -9.193 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 55.395 8.782 -8.661 1.00 0.00 H new ATOM 375 N CYS A 28 56.862 4.232 -2.634 1.00 0.00 N ATOM 376 CA CYS A 28 57.689 4.006 -1.458 1.00 0.00 C ATOM 377 C CYS A 28 58.885 4.941 -1.419 1.00 0.00 C ATOM 378 O CYS A 28 59.809 4.832 -2.226 1.00 0.00 O ATOM 379 CB CYS A 28 58.169 2.547 -1.406 1.00 0.00 C ATOM 380 SG CYS A 28 59.228 2.154 0.027 1.00 0.00 S ATOM 0 H CYS A 28 57.154 3.701 -3.454 1.00 0.00 H new ATOM 0 HA CYS A 28 57.069 4.214 -0.586 1.00 0.00 H new ATOM 0 HB2 CYS A 28 57.299 1.891 -1.390 1.00 0.00 H new ATOM 0 HB3 CYS A 28 58.719 2.325 -2.321 1.00 0.00 H new ATOM 385 N ARG A 29 58.870 5.838 -0.446 1.00 0.00 N ATOM 386 CA ARG A 29 59.955 6.775 -0.250 1.00 0.00 C ATOM 387 C ARG A 29 61.031 6.099 0.585 1.00 0.00 C ATOM 388 O ARG A 29 60.958 6.069 1.816 1.00 0.00 O ATOM 389 CB ARG A 29 59.447 8.043 0.440 1.00 0.00 C ATOM 390 CG ARG A 29 59.627 9.303 -0.393 1.00 0.00 C ATOM 391 CD ARG A 29 58.316 10.025 -0.659 1.00 0.00 C ATOM 392 NE ARG A 29 58.529 11.347 -1.244 1.00 0.00 N ATOM 393 CZ ARG A 29 58.840 12.432 -0.538 1.00 0.00 C ATOM 394 NH1 ARG A 29 58.983 12.358 0.780 1.00 0.00 N ATOM 395 NH2 ARG A 29 59.010 13.596 -1.152 1.00 0.00 N ATOM 0 H ARG A 29 58.108 5.934 0.225 1.00 0.00 H new ATOM 0 HA ARG A 29 60.372 7.069 -1.213 1.00 0.00 H new ATOM 0 HB2 ARG A 29 58.390 7.920 0.674 1.00 0.00 H new ATOM 0 HB3 ARG A 29 59.971 8.166 1.388 1.00 0.00 H new ATOM 0 HG2 ARG A 29 60.311 9.978 0.121 1.00 0.00 H new ATOM 0 HG3 ARG A 29 60.092 9.041 -1.344 1.00 0.00 H new ATOM 0 HD2 ARG A 29 57.702 9.426 -1.331 1.00 0.00 H new ATOM 0 HD3 ARG A 29 57.762 10.126 0.274 1.00 0.00 H new ATOM 0 HE ARG A 29 58.434 11.444 -2.255 1.00 0.00 H new ATOM 0 HH11 ARG A 29 58.855 11.466 1.258 1.00 0.00 H new ATOM 0 HH12 ARG A 29 59.221 13.193 1.315 1.00 0.00 H new ATOM 0 HH21 ARG A 29 58.902 13.659 -2.164 1.00 0.00 H new ATOM 0 HH22 ARG A 29 59.248 14.428 -0.612 1.00 0.00 H new ATOM 409 N CYS A 30 62.004 5.521 -0.099 1.00 0.00 N ATOM 410 CA CYS A 30 63.083 4.807 0.564 1.00 0.00 C ATOM 411 C CYS A 30 64.280 5.718 0.797 1.00 0.00 C ATOM 412 O CYS A 30 64.454 6.726 0.112 1.00 0.00 O ATOM 413 CB CYS A 30 63.505 3.578 -0.252 1.00 0.00 C ATOM 414 SG CYS A 30 62.217 2.939 -1.375 1.00 0.00 S ATOM 0 H CYS A 30 62.069 5.532 -1.117 1.00 0.00 H new ATOM 0 HA CYS A 30 62.713 4.472 1.533 1.00 0.00 H new ATOM 0 HB2 CYS A 30 64.388 3.832 -0.839 1.00 0.00 H new ATOM 0 HB3 CYS A 30 63.797 2.784 0.435 1.00 0.00 H new ATOM 419 N HIS A 31 65.096 5.356 1.776 1.00 0.00 N ATOM 420 CA HIS A 31 66.278 6.135 2.119 1.00 0.00 C ATOM 421 C HIS A 31 67.445 5.780 1.202 1.00 0.00 C ATOM 422 O HIS A 31 67.475 4.703 0.607 1.00 0.00 O ATOM 423 CB HIS A 31 66.651 5.902 3.588 1.00 0.00 C ATOM 424 CG HIS A 31 65.467 5.595 4.461 1.00 0.00 C ATOM 425 ND1 HIS A 31 64.198 6.074 4.201 1.00 0.00 N ATOM 426 CD2 HIS A 31 65.358 4.844 5.584 1.00 0.00 C ATOM 427 CE1 HIS A 31 63.361 5.632 5.124 1.00 0.00 C ATOM 428 NE2 HIS A 31 64.041 4.884 5.975 1.00 0.00 N ATOM 0 H HIS A 31 64.961 4.524 2.350 1.00 0.00 H new ATOM 0 HA HIS A 31 66.052 7.192 1.979 1.00 0.00 H new ATOM 0 HB2 HIS A 31 67.362 5.078 3.649 1.00 0.00 H new ATOM 0 HB3 HIS A 31 67.157 6.788 3.972 1.00 0.00 H new ATOM 0 HD2 HIS A 31 66.157 4.313 6.079 1.00 0.00 H new ATOM 0 HE1 HIS A 31 62.303 5.846 5.174 1.00 0.00 H new ATOM 0 HE2 HIS A 31 63.651 4.412 6.791 1.00 0.00 H new ATOM 437 N PRO A 32 68.418 6.695 1.065 1.00 0.00 N ATOM 438 CA PRO A 32 69.589 6.491 0.202 1.00 0.00 C ATOM 439 C PRO A 32 70.386 5.256 0.561 1.00 0.00 C ATOM 440 O PRO A 32 70.864 5.101 1.685 1.00 0.00 O ATOM 441 CB PRO A 32 70.422 7.758 0.417 1.00 0.00 C ATOM 442 CG PRO A 32 69.450 8.772 0.913 1.00 0.00 C ATOM 443 CD PRO A 32 68.451 8.009 1.730 1.00 0.00 C ATOM 0 HA PRO A 32 69.295 6.330 -0.835 1.00 0.00 H new ATOM 0 HB2 PRO A 32 71.220 7.589 1.139 1.00 0.00 H new ATOM 0 HB3 PRO A 32 70.894 8.083 -0.510 1.00 0.00 H new ATOM 0 HG2 PRO A 32 69.949 9.532 1.514 1.00 0.00 H new ATOM 0 HG3 PRO A 32 68.966 9.289 0.084 1.00 0.00 H new ATOM 0 HD2 PRO A 32 68.760 7.927 2.772 1.00 0.00 H new ATOM 0 HD3 PRO A 32 67.473 8.490 1.724 1.00 0.00 H new ATOM 451 N GLY A 33 70.525 4.388 -0.425 1.00 0.00 N ATOM 452 CA GLY A 33 71.264 3.167 -0.250 1.00 0.00 C ATOM 453 C GLY A 33 70.382 2.001 0.145 1.00 0.00 C ATOM 454 O GLY A 33 70.679 1.288 1.103 1.00 0.00 O ATOM 0 H GLY A 33 70.131 4.514 -1.357 1.00 0.00 H new ATOM 0 HA2 GLY A 33 71.784 2.926 -1.177 1.00 0.00 H new ATOM 0 HA3 GLY A 33 72.027 3.315 0.514 1.00 0.00 H new ATOM 458 N PHE A 34 69.289 1.810 -0.589 1.00 0.00 N ATOM 459 CA PHE A 34 68.363 0.722 -0.295 1.00 0.00 C ATOM 460 C PHE A 34 67.848 0.059 -1.570 1.00 0.00 C ATOM 461 O PHE A 34 67.728 0.701 -2.614 1.00 0.00 O ATOM 462 CB PHE A 34 67.191 1.240 0.534 1.00 0.00 C ATOM 463 CG PHE A 34 67.497 1.329 2.001 1.00 0.00 C ATOM 464 CD1 PHE A 34 68.135 0.285 2.653 1.00 0.00 C ATOM 465 CD2 PHE A 34 67.153 2.457 2.728 1.00 0.00 C ATOM 466 CE1 PHE A 34 68.423 0.365 4.002 1.00 0.00 C ATOM 467 CE2 PHE A 34 67.440 2.543 4.078 1.00 0.00 C ATOM 468 CZ PHE A 34 68.075 1.496 4.715 1.00 0.00 C ATOM 0 H PHE A 34 69.025 2.390 -1.385 1.00 0.00 H new ATOM 0 HA PHE A 34 68.907 -0.031 0.276 1.00 0.00 H new ATOM 0 HB2 PHE A 34 66.904 2.226 0.169 1.00 0.00 H new ATOM 0 HB3 PHE A 34 66.333 0.584 0.388 1.00 0.00 H new ATOM 0 HD1 PHE A 34 68.410 -0.601 2.100 1.00 0.00 H new ATOM 0 HD2 PHE A 34 66.655 3.279 2.235 1.00 0.00 H new ATOM 0 HE1 PHE A 34 68.920 -0.456 4.498 1.00 0.00 H new ATOM 0 HE2 PHE A 34 67.168 3.428 4.633 1.00 0.00 H new ATOM 0 HZ PHE A 34 68.300 1.561 5.769 1.00 0.00 H new ATOM 478 N GLU A 35 67.538 -1.233 -1.471 1.00 0.00 N ATOM 479 CA GLU A 35 67.028 -1.991 -2.609 1.00 0.00 C ATOM 480 C GLU A 35 66.201 -3.199 -2.151 1.00 0.00 C ATOM 481 O GLU A 35 64.993 -3.089 -1.970 1.00 0.00 O ATOM 482 CB GLU A 35 68.176 -2.443 -3.515 1.00 0.00 C ATOM 483 CG GLU A 35 68.425 -1.515 -4.694 1.00 0.00 C ATOM 484 CD GLU A 35 67.321 -1.581 -5.731 1.00 0.00 C ATOM 485 OE1 GLU A 35 66.156 -1.820 -5.345 1.00 0.00 O ATOM 486 OE2 GLU A 35 67.620 -1.396 -6.929 1.00 0.00 O ATOM 0 H GLU A 35 67.632 -1.776 -0.613 1.00 0.00 H new ATOM 0 HA GLU A 35 66.372 -1.332 -3.178 1.00 0.00 H new ATOM 0 HB2 GLU A 35 69.088 -2.516 -2.922 1.00 0.00 H new ATOM 0 HB3 GLU A 35 67.959 -3.443 -3.890 1.00 0.00 H new ATOM 0 HG2 GLU A 35 68.518 -0.491 -4.332 1.00 0.00 H new ATOM 0 HG3 GLU A 35 69.374 -1.775 -5.162 1.00 0.00 H new ATOM 493 N GLY A 36 66.847 -4.353 -1.967 1.00 0.00 N ATOM 494 CA GLY A 36 66.122 -5.543 -1.539 1.00 0.00 C ATOM 495 C GLY A 36 65.024 -5.921 -2.515 1.00 0.00 C ATOM 496 O GLY A 36 65.154 -5.693 -3.718 1.00 0.00 O ATOM 0 H GLY A 36 67.849 -4.485 -2.105 1.00 0.00 H new ATOM 0 HA2 GLY A 36 66.819 -6.375 -1.437 1.00 0.00 H new ATOM 0 HA3 GLY A 36 65.688 -5.369 -0.555 1.00 0.00 H new ATOM 500 N SER A 37 63.917 -6.448 -1.996 1.00 0.00 N ATOM 501 CA SER A 37 62.778 -6.789 -2.834 1.00 0.00 C ATOM 502 C SER A 37 61.861 -5.578 -2.875 1.00 0.00 C ATOM 503 O SER A 37 60.823 -5.565 -3.537 1.00 0.00 O ATOM 504 CB SER A 37 62.035 -8.007 -2.278 1.00 0.00 C ATOM 505 OG SER A 37 62.386 -9.184 -2.985 1.00 0.00 O ATOM 0 H SER A 37 63.788 -6.646 -1.004 1.00 0.00 H new ATOM 0 HA SER A 37 63.114 -7.049 -3.838 1.00 0.00 H new ATOM 0 HB2 SER A 37 62.271 -8.130 -1.221 1.00 0.00 H new ATOM 0 HB3 SER A 37 60.960 -7.844 -2.348 1.00 0.00 H new ATOM 0 HG SER A 37 61.900 -9.948 -2.610 1.00 0.00 H new ATOM 511 N ALA A 38 62.289 -4.560 -2.135 1.00 0.00 N ATOM 512 CA ALA A 38 61.591 -3.306 -2.014 1.00 0.00 C ATOM 513 C ALA A 38 62.602 -2.189 -1.865 1.00 0.00 C ATOM 514 O ALA A 38 62.988 -1.552 -2.843 1.00 0.00 O ATOM 515 CB ALA A 38 60.701 -3.344 -0.807 1.00 0.00 C ATOM 0 H ALA A 38 63.153 -4.595 -1.594 1.00 0.00 H new ATOM 0 HA ALA A 38 60.984 -3.134 -2.903 1.00 0.00 H new ATOM 0 HB1 ALA A 38 60.172 -2.395 -0.715 1.00 0.00 H new ATOM 0 HB2 ALA A 38 59.978 -4.153 -0.913 1.00 0.00 H new ATOM 0 HB3 ALA A 38 61.305 -3.511 0.085 1.00 0.00 H new ATOM 521 N CYS A 39 63.062 -1.991 -0.628 1.00 0.00 N ATOM 522 CA CYS A 39 64.062 -0.986 -0.351 1.00 0.00 C ATOM 523 C CYS A 39 64.838 -1.304 0.930 1.00 0.00 C ATOM 524 O CYS A 39 65.041 -0.428 1.771 1.00 0.00 O ATOM 525 CB CYS A 39 63.439 0.407 -0.257 1.00 0.00 C ATOM 526 SG CYS A 39 62.885 1.087 -1.853 1.00 0.00 S ATOM 0 H CYS A 39 62.752 -2.517 0.189 1.00 0.00 H new ATOM 0 HA CYS A 39 64.763 -0.995 -1.186 1.00 0.00 H new ATOM 0 HB2 CYS A 39 62.588 0.367 0.423 1.00 0.00 H new ATOM 0 HB3 CYS A 39 64.167 1.089 0.183 1.00 0.00 H new ATOM 531 N GLN A 40 65.250 -2.559 1.093 1.00 0.00 N ATOM 532 CA GLN A 40 65.982 -2.964 2.299 1.00 0.00 C ATOM 533 C GLN A 40 67.501 -2.994 2.097 1.00 0.00 C ATOM 534 O GLN A 40 68.257 -2.686 3.017 1.00 0.00 O ATOM 535 CB GLN A 40 65.506 -4.340 2.775 1.00 0.00 C ATOM 536 CG GLN A 40 66.130 -5.510 2.024 1.00 0.00 C ATOM 537 CD GLN A 40 65.102 -6.519 1.580 1.00 0.00 C ATOM 538 OE1 GLN A 40 65.273 -7.724 1.761 1.00 0.00 O ATOM 539 NE2 GLN A 40 64.026 -6.026 0.992 1.00 0.00 N ATOM 0 H GLN A 40 65.094 -3.307 0.417 1.00 0.00 H new ATOM 0 HA GLN A 40 65.768 -2.209 3.055 1.00 0.00 H new ATOM 0 HB2 GLN A 40 65.731 -4.443 3.837 1.00 0.00 H new ATOM 0 HB3 GLN A 40 64.422 -4.393 2.672 1.00 0.00 H new ATOM 0 HG2 GLN A 40 66.667 -5.135 1.153 1.00 0.00 H new ATOM 0 HG3 GLN A 40 66.864 -6.000 2.664 1.00 0.00 H new ATOM 0 HE21 GLN A 40 63.931 -5.018 0.865 1.00 0.00 H new ATOM 0 HE22 GLN A 40 63.291 -6.653 0.665 1.00 0.00 H new ATOM 548 N ALA A 41 67.943 -3.393 0.910 1.00 0.00 N ATOM 549 CA ALA A 41 69.371 -3.490 0.627 1.00 0.00 C ATOM 550 C ALA A 41 69.957 -2.154 0.189 1.00 0.00 C ATOM 551 O ALA A 41 70.402 -1.389 1.071 1.00 0.00 O ATOM 552 CB ALA A 41 69.621 -4.554 -0.429 1.00 0.00 C ATOM 553 OXT ALA A 41 69.975 -1.885 -1.029 1.00 0.00 O ATOM 0 H ALA A 41 67.337 -3.653 0.132 1.00 0.00 H new ATOM 0 HA ALA A 41 69.874 -3.775 1.551 1.00 0.00 H new ATOM 0 HB1 ALA A 41 70.690 -4.619 -0.634 1.00 0.00 H new ATOM 0 HB2 ALA A 41 69.261 -5.517 -0.067 1.00 0.00 H new ATOM 0 HB3 ALA A 41 69.092 -4.290 -1.344 1.00 0.00 H new