USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=4 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 Set 1.1: A 37 SER OG : rot 180:sc= 0.0202 USER MOD Set 1.2: A 40 GLN :FLIP amide:sc= -2.89! C(o=-6.8!,f=-2.9!) USER MOD Single : A 4 THR OG1 : rot 23:sc= 0.882 USER MOD Single : A 6 ASN : amide:sc= -1.49 X(o=-1.5,f=-1.6!) USER MOD Single : A 10 TYR OH : rot 180:sc= -0.0951 USER MOD Single : A 11 ASN : amide:sc= -0.0226 K(o=-0.023,f=-0.77) USER MOD Single : A 13 GLN : amide:sc= -3.21! C(o=-3.2!,f=-4.7!) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 HIS : no HD1:sc= -0.183 X(o=-0.18,f=-0.26) USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 2 46.670 9.887 -0.348 1.00 0.00 N ATOM 19 CA CYS A 2 47.241 10.979 -1.133 1.00 0.00 C ATOM 20 C CYS A 2 47.256 10.648 -2.626 1.00 0.00 C ATOM 21 O CYS A 2 47.137 11.539 -3.466 1.00 0.00 O ATOM 22 CB CYS A 2 48.661 11.299 -0.655 1.00 0.00 C ATOM 23 SG CYS A 2 49.294 12.905 -1.242 1.00 0.00 S ATOM 0 HA CYS A 2 46.608 11.854 -0.986 1.00 0.00 H new ATOM 0 HB2 CYS A 2 48.678 11.289 0.435 1.00 0.00 H new ATOM 0 HB3 CYS A 2 49.333 10.510 -0.991 1.00 0.00 H new ATOM 28 N ASP A 3 47.416 9.368 -2.951 1.00 0.00 N ATOM 29 CA ASP A 3 47.461 8.933 -4.344 1.00 0.00 C ATOM 30 C ASP A 3 47.343 7.412 -4.442 1.00 0.00 C ATOM 31 O ASP A 3 46.837 6.762 -3.529 1.00 0.00 O ATOM 32 CB ASP A 3 48.779 9.397 -4.977 1.00 0.00 C ATOM 33 CG ASP A 3 48.572 10.108 -6.300 1.00 0.00 C ATOM 34 OD1 ASP A 3 48.141 11.279 -6.283 1.00 0.00 O ATOM 35 OD2 ASP A 3 48.843 9.493 -7.353 1.00 0.00 O ATOM 0 H ASP A 3 47.516 8.615 -2.270 1.00 0.00 H new ATOM 0 HA ASP A 3 46.620 9.375 -4.878 1.00 0.00 H new ATOM 0 HB2 ASP A 3 49.294 10.065 -4.287 1.00 0.00 H new ATOM 0 HB3 ASP A 3 49.428 8.535 -5.130 1.00 0.00 H new ATOM 40 N THR A 4 47.855 6.847 -5.534 1.00 0.00 N ATOM 41 CA THR A 4 47.852 5.415 -5.724 1.00 0.00 C ATOM 42 C THR A 4 49.066 4.878 -5.002 1.00 0.00 C ATOM 43 O THR A 4 50.204 5.194 -5.352 1.00 0.00 O ATOM 44 CB THR A 4 47.901 5.056 -7.210 1.00 0.00 C ATOM 45 OG1 THR A 4 49.135 5.451 -7.781 1.00 0.00 O ATOM 46 CG2 THR A 4 46.795 5.700 -8.019 1.00 0.00 C ATOM 0 H THR A 4 48.278 7.371 -6.300 1.00 0.00 H new ATOM 0 HA THR A 4 46.936 4.976 -5.328 1.00 0.00 H new ATOM 0 HB THR A 4 47.775 3.974 -7.249 1.00 0.00 H new ATOM 0 HG1 THR A 4 49.812 5.528 -7.076 1.00 0.00 H new ATOM 0 HG21 THR A 4 46.889 5.404 -9.064 1.00 0.00 H new ATOM 0 HG22 THR A 4 45.828 5.376 -7.635 1.00 0.00 H new ATOM 0 HG23 THR A 4 46.871 6.785 -7.941 1.00 0.00 H new ATOM 54 N ILE A 5 48.818 4.113 -3.966 1.00 0.00 N ATOM 55 CA ILE A 5 49.892 3.580 -3.153 1.00 0.00 C ATOM 56 C ILE A 5 49.531 2.229 -2.594 1.00 0.00 C ATOM 57 O ILE A 5 49.242 2.074 -1.407 1.00 0.00 O ATOM 58 CB ILE A 5 50.250 4.526 -1.993 1.00 0.00 C ATOM 59 CG1 ILE A 5 49.090 5.477 -1.680 1.00 0.00 C ATOM 60 CG2 ILE A 5 51.505 5.301 -2.326 1.00 0.00 C ATOM 61 CD1 ILE A 5 47.782 4.765 -1.404 1.00 0.00 C ATOM 0 H ILE A 5 47.882 3.844 -3.663 1.00 0.00 H new ATOM 0 HA ILE A 5 50.759 3.481 -3.806 1.00 0.00 H new ATOM 0 HB ILE A 5 50.435 3.926 -1.102 1.00 0.00 H new ATOM 0 HG12 ILE A 5 49.353 6.085 -0.815 1.00 0.00 H new ATOM 0 HG13 ILE A 5 48.953 6.159 -2.519 1.00 0.00 H new ATOM 0 HG21 ILE A 5 51.751 5.968 -1.500 1.00 0.00 H new ATOM 0 HG22 ILE A 5 52.329 4.606 -2.489 1.00 0.00 H new ATOM 0 HG23 ILE A 5 51.341 5.888 -3.230 1.00 0.00 H new ATOM 0 HD11 ILE A 5 47.006 5.500 -1.190 1.00 0.00 H new ATOM 0 HD12 ILE A 5 47.496 4.178 -2.277 1.00 0.00 H new ATOM 0 HD13 ILE A 5 47.902 4.104 -0.546 1.00 0.00 H new ATOM 73 N ASN A 6 49.570 1.256 -3.463 1.00 0.00 N ATOM 74 CA ASN A 6 49.272 -0.103 -3.100 1.00 0.00 C ATOM 75 C ASN A 6 50.579 -0.812 -2.759 1.00 0.00 C ATOM 76 O ASN A 6 50.914 -1.857 -3.315 1.00 0.00 O ATOM 77 CB ASN A 6 48.522 -0.760 -4.251 1.00 0.00 C ATOM 78 CG ASN A 6 49.410 -1.025 -5.450 1.00 0.00 C ATOM 79 OD1 ASN A 6 49.921 -2.130 -5.629 1.00 0.00 O ATOM 80 ND2 ASN A 6 49.594 -0.002 -6.276 1.00 0.00 N ATOM 0 H ASN A 6 49.810 1.384 -4.446 1.00 0.00 H new ATOM 0 HA ASN A 6 48.631 -0.158 -2.220 1.00 0.00 H new ATOM 0 HB2 ASN A 6 48.090 -1.700 -3.909 1.00 0.00 H new ATOM 0 HB3 ASN A 6 47.693 -0.120 -4.552 1.00 0.00 H new ATOM 0 HD21 ASN A 6 50.181 -0.113 -7.103 1.00 0.00 H new ATOM 0 HD22 ASN A 6 49.148 0.895 -6.084 1.00 0.00 H new ATOM 87 N CYS A 7 51.307 -0.172 -1.836 1.00 0.00 N ATOM 88 CA CYS A 7 52.614 -0.607 -1.334 1.00 0.00 C ATOM 89 C CYS A 7 53.053 -1.987 -1.806 1.00 0.00 C ATOM 90 O CYS A 7 52.293 -2.955 -1.766 1.00 0.00 O ATOM 91 CB CYS A 7 52.607 -0.578 0.191 1.00 0.00 C ATOM 92 SG CYS A 7 51.953 0.967 0.905 1.00 0.00 S ATOM 0 H CYS A 7 50.989 0.695 -1.403 1.00 0.00 H new ATOM 0 HA CYS A 7 53.337 0.096 -1.748 1.00 0.00 H new ATOM 0 HB2 CYS A 7 52.012 -1.415 0.557 1.00 0.00 H new ATOM 0 HB3 CYS A 7 53.625 -0.729 0.551 1.00 0.00 H new ATOM 97 N GLU A 8 54.316 -2.062 -2.210 1.00 0.00 N ATOM 98 CA GLU A 8 54.917 -3.311 -2.650 1.00 0.00 C ATOM 99 C GLU A 8 55.535 -4.011 -1.452 1.00 0.00 C ATOM 100 O GLU A 8 56.297 -3.403 -0.701 1.00 0.00 O ATOM 101 CB GLU A 8 55.996 -3.052 -3.699 1.00 0.00 C ATOM 102 CG GLU A 8 55.528 -2.185 -4.857 1.00 0.00 C ATOM 103 CD GLU A 8 54.382 -2.812 -5.626 1.00 0.00 C ATOM 104 OE1 GLU A 8 53.217 -2.619 -5.217 1.00 0.00 O ATOM 105 OE2 GLU A 8 54.648 -3.493 -6.638 1.00 0.00 O ATOM 0 H GLU A 8 54.948 -1.262 -2.241 1.00 0.00 H new ATOM 0 HA GLU A 8 54.144 -3.937 -3.096 1.00 0.00 H new ATOM 0 HB2 GLU A 8 56.849 -2.572 -3.219 1.00 0.00 H new ATOM 0 HB3 GLU A 8 56.346 -4.007 -4.090 1.00 0.00 H new ATOM 0 HG2 GLU A 8 55.216 -1.213 -4.476 1.00 0.00 H new ATOM 0 HG3 GLU A 8 56.363 -2.009 -5.535 1.00 0.00 H new ATOM 112 N ARG A 9 55.203 -5.275 -1.264 1.00 0.00 N ATOM 113 CA ARG A 9 55.735 -6.019 -0.134 1.00 0.00 C ATOM 114 C ARG A 9 57.007 -6.757 -0.495 1.00 0.00 C ATOM 115 O ARG A 9 57.092 -7.417 -1.530 1.00 0.00 O ATOM 116 CB ARG A 9 54.710 -7.007 0.408 1.00 0.00 C ATOM 117 CG ARG A 9 53.400 -6.362 0.831 1.00 0.00 C ATOM 118 CD ARG A 9 52.223 -6.917 0.043 1.00 0.00 C ATOM 119 NE ARG A 9 51.513 -7.960 0.779 1.00 0.00 N ATOM 120 CZ ARG A 9 50.713 -8.858 0.208 1.00 0.00 C ATOM 121 NH1 ARG A 9 50.516 -8.842 -1.105 1.00 0.00 N ATOM 122 NH2 ARG A 9 50.106 -9.773 0.951 1.00 0.00 N ATOM 0 H ARG A 9 54.576 -5.804 -1.870 1.00 0.00 H new ATOM 0 HA ARG A 9 55.968 -5.287 0.640 1.00 0.00 H new ATOM 0 HB2 ARG A 9 54.505 -7.758 -0.355 1.00 0.00 H new ATOM 0 HB3 ARG A 9 55.140 -7.530 1.263 1.00 0.00 H new ATOM 0 HG2 ARG A 9 53.238 -6.531 1.896 1.00 0.00 H new ATOM 0 HG3 ARG A 9 53.461 -5.284 0.685 1.00 0.00 H new ATOM 0 HD2 ARG A 9 51.533 -6.108 -0.195 1.00 0.00 H new ATOM 0 HD3 ARG A 9 52.580 -7.321 -0.904 1.00 0.00 H new ATOM 0 HE ARG A 9 51.638 -8.003 1.790 1.00 0.00 H new ATOM 0 HH11 ARG A 9 50.979 -8.139 -1.682 1.00 0.00 H new ATOM 0 HH12 ARG A 9 49.902 -9.532 -1.537 1.00 0.00 H new ATOM 0 HH21 ARG A 9 50.252 -9.789 1.960 1.00 0.00 H new ATOM 0 HH22 ARG A 9 49.493 -10.461 0.513 1.00 0.00 H new ATOM 136 N TYR A 10 57.993 -6.641 0.380 1.00 0.00 N ATOM 137 CA TYR A 10 59.267 -7.301 0.172 1.00 0.00 C ATOM 138 C TYR A 10 59.226 -8.738 0.694 1.00 0.00 C ATOM 139 O TYR A 10 58.281 -9.470 0.401 1.00 0.00 O ATOM 140 CB TYR A 10 60.413 -6.449 0.744 1.00 0.00 C ATOM 141 CG TYR A 10 60.541 -6.361 2.241 1.00 0.00 C ATOM 142 CD1 TYR A 10 59.610 -5.687 3.006 1.00 0.00 C ATOM 143 CD2 TYR A 10 61.674 -6.859 2.867 1.00 0.00 C ATOM 144 CE1 TYR A 10 59.801 -5.511 4.354 1.00 0.00 C ATOM 145 CE2 TYR A 10 61.862 -6.709 4.222 1.00 0.00 C ATOM 146 CZ TYR A 10 60.926 -6.027 4.964 1.00 0.00 C ATOM 147 OH TYR A 10 61.116 -5.851 6.315 1.00 0.00 O ATOM 0 H TYR A 10 57.933 -6.096 1.240 1.00 0.00 H new ATOM 0 HA TYR A 10 59.467 -7.388 -0.896 1.00 0.00 H new ATOM 0 HB2 TYR A 10 61.351 -6.841 0.350 1.00 0.00 H new ATOM 0 HB3 TYR A 10 60.303 -5.436 0.357 1.00 0.00 H new ATOM 0 HD1 TYR A 10 58.720 -5.293 2.538 1.00 0.00 H new ATOM 0 HD2 TYR A 10 62.421 -7.373 2.281 1.00 0.00 H new ATOM 0 HE1 TYR A 10 59.071 -4.969 4.937 1.00 0.00 H new ATOM 0 HE2 TYR A 10 62.738 -7.124 4.699 1.00 0.00 H new ATOM 0 HH TYR A 10 61.956 -6.277 6.585 1.00 0.00 H new ATOM 157 N ASN A 11 60.245 -9.166 1.413 1.00 0.00 N ATOM 158 CA ASN A 11 60.297 -10.543 1.898 1.00 0.00 C ATOM 159 C ASN A 11 59.510 -10.756 3.196 1.00 0.00 C ATOM 160 O ASN A 11 60.095 -10.988 4.254 1.00 0.00 O ATOM 161 CB ASN A 11 61.753 -10.966 2.101 1.00 0.00 C ATOM 162 CG ASN A 11 62.001 -12.403 1.693 1.00 0.00 C ATOM 163 OD1 ASN A 11 61.081 -13.223 1.675 1.00 0.00 O ATOM 164 ND2 ASN A 11 63.247 -12.720 1.364 1.00 0.00 N ATOM 0 H ASN A 11 61.045 -8.590 1.676 1.00 0.00 H new ATOM 0 HA ASN A 11 59.823 -11.163 1.137 1.00 0.00 H new ATOM 0 HB2 ASN A 11 62.403 -10.310 1.522 1.00 0.00 H new ATOM 0 HB3 ASN A 11 62.023 -10.837 3.149 1.00 0.00 H new ATOM 0 HD21 ASN A 11 63.473 -13.674 1.082 1.00 0.00 H new ATOM 0 HD22 ASN A 11 63.978 -12.010 1.393 1.00 0.00 H new ATOM 171 N GLY A 12 58.178 -10.734 3.097 1.00 0.00 N ATOM 172 CA GLY A 12 57.340 -10.990 4.263 1.00 0.00 C ATOM 173 C GLY A 12 56.693 -9.760 4.883 1.00 0.00 C ATOM 174 O GLY A 12 55.740 -9.891 5.651 1.00 0.00 O ATOM 0 H GLY A 12 57.667 -10.545 2.235 1.00 0.00 H new ATOM 0 HA2 GLY A 12 56.554 -11.689 3.978 1.00 0.00 H new ATOM 0 HA3 GLY A 12 57.945 -11.484 5.023 1.00 0.00 H new ATOM 178 N GLN A 13 57.208 -8.573 4.589 1.00 0.00 N ATOM 179 CA GLN A 13 56.662 -7.351 5.171 1.00 0.00 C ATOM 180 C GLN A 13 56.048 -6.447 4.095 1.00 0.00 C ATOM 181 O GLN A 13 55.296 -6.919 3.247 1.00 0.00 O ATOM 182 CB GLN A 13 57.761 -6.614 5.931 1.00 0.00 C ATOM 183 CG GLN A 13 58.341 -7.387 7.110 1.00 0.00 C ATOM 184 CD GLN A 13 58.784 -8.797 6.762 1.00 0.00 C ATOM 185 OE1 GLN A 13 58.424 -9.757 7.444 1.00 0.00 O ATOM 186 NE2 GLN A 13 59.567 -8.931 5.700 1.00 0.00 N ATOM 0 H GLN A 13 57.996 -8.429 3.957 1.00 0.00 H new ATOM 0 HA GLN A 13 55.865 -7.621 5.863 1.00 0.00 H new ATOM 0 HB2 GLN A 13 58.567 -6.375 5.238 1.00 0.00 H new ATOM 0 HB3 GLN A 13 57.362 -5.667 6.295 1.00 0.00 H new ATOM 0 HG2 GLN A 13 59.193 -6.837 7.509 1.00 0.00 H new ATOM 0 HG3 GLN A 13 57.594 -7.436 7.902 1.00 0.00 H new ATOM 0 HE21 GLN A 13 59.842 -8.109 5.162 1.00 0.00 H new ATOM 0 HE22 GLN A 13 59.894 -9.856 5.421 1.00 0.00 H new ATOM 195 N VAL A 14 56.363 -5.147 4.133 1.00 0.00 N ATOM 196 CA VAL A 14 55.827 -4.208 3.158 1.00 0.00 C ATOM 197 C VAL A 14 56.816 -3.085 2.851 1.00 0.00 C ATOM 198 O VAL A 14 57.123 -2.257 3.708 1.00 0.00 O ATOM 199 CB VAL A 14 54.506 -3.576 3.643 1.00 0.00 C ATOM 200 CG1 VAL A 14 53.343 -4.537 3.453 1.00 0.00 C ATOM 201 CG2 VAL A 14 54.619 -3.148 5.098 1.00 0.00 C ATOM 0 H VAL A 14 56.983 -4.729 4.827 1.00 0.00 H new ATOM 0 HA VAL A 14 55.643 -4.786 2.252 1.00 0.00 H new ATOM 0 HB VAL A 14 54.313 -2.689 3.040 1.00 0.00 H new ATOM 0 HG11 VAL A 14 52.423 -4.068 3.802 1.00 0.00 H new ATOM 0 HG12 VAL A 14 53.245 -4.785 2.396 1.00 0.00 H new ATOM 0 HG13 VAL A 14 53.526 -5.447 4.024 1.00 0.00 H new ATOM 0 HG21 VAL A 14 53.677 -2.705 5.421 1.00 0.00 H new ATOM 0 HG22 VAL A 14 54.842 -4.017 5.717 1.00 0.00 H new ATOM 0 HG23 VAL A 14 55.419 -2.415 5.201 1.00 0.00 H new ATOM 211 N CYS A 15 57.293 -3.056 1.610 1.00 0.00 N ATOM 212 CA CYS A 15 58.228 -2.031 1.156 1.00 0.00 C ATOM 213 C CYS A 15 59.583 -2.131 1.852 1.00 0.00 C ATOM 214 O CYS A 15 60.143 -1.120 2.281 1.00 0.00 O ATOM 215 CB CYS A 15 57.642 -0.635 1.386 1.00 0.00 C ATOM 216 SG CYS A 15 57.225 0.267 -0.146 1.00 0.00 S ATOM 0 H CYS A 15 57.044 -3.738 0.894 1.00 0.00 H new ATOM 0 HA CYS A 15 58.385 -2.198 0.090 1.00 0.00 H new ATOM 0 HB2 CYS A 15 56.743 -0.727 1.996 1.00 0.00 H new ATOM 0 HB3 CYS A 15 58.356 -0.044 1.959 1.00 0.00 H new ATOM 221 N GLY A 16 60.114 -3.339 1.977 1.00 0.00 N ATOM 222 CA GLY A 16 61.395 -3.498 2.641 1.00 0.00 C ATOM 223 C GLY A 16 61.350 -3.010 4.082 1.00 0.00 C ATOM 224 O GLY A 16 62.386 -2.772 4.703 1.00 0.00 O ATOM 0 H GLY A 16 59.689 -4.202 1.636 1.00 0.00 H new ATOM 0 HA2 GLY A 16 61.686 -4.548 2.622 1.00 0.00 H new ATOM 0 HA3 GLY A 16 62.159 -2.945 2.094 1.00 0.00 H new ATOM 228 N GLY A 17 60.130 -2.883 4.616 1.00 0.00 N ATOM 229 CA GLY A 17 59.937 -2.449 5.988 1.00 0.00 C ATOM 230 C GLY A 17 60.372 -1.013 6.225 1.00 0.00 C ATOM 231 O GLY A 17 61.339 -0.546 5.624 1.00 0.00 O ATOM 0 H GLY A 17 59.265 -3.077 4.111 1.00 0.00 H new ATOM 0 HA2 GLY A 17 58.884 -2.552 6.251 1.00 0.00 H new ATOM 0 HA3 GLY A 17 60.497 -3.107 6.653 1.00 0.00 H new ATOM 235 N PRO A 18 59.662 -0.276 7.105 1.00 0.00 N ATOM 236 CA PRO A 18 59.986 1.123 7.411 1.00 0.00 C ATOM 237 C PRO A 18 61.443 1.308 7.812 1.00 0.00 C ATOM 238 O PRO A 18 62.041 2.349 7.542 1.00 0.00 O ATOM 239 CB PRO A 18 59.061 1.463 8.581 1.00 0.00 C ATOM 240 CG PRO A 18 57.921 0.512 8.455 1.00 0.00 C ATOM 241 CD PRO A 18 58.490 -0.749 7.867 1.00 0.00 C ATOM 0 HA PRO A 18 59.847 1.768 6.543 1.00 0.00 H new ATOM 0 HB2 PRO A 18 59.572 1.344 9.536 1.00 0.00 H new ATOM 0 HB3 PRO A 18 58.721 2.497 8.528 1.00 0.00 H new ATOM 0 HG2 PRO A 18 57.467 0.318 9.427 1.00 0.00 H new ATOM 0 HG3 PRO A 18 57.140 0.923 7.814 1.00 0.00 H new ATOM 0 HD2 PRO A 18 58.776 -1.460 8.642 1.00 0.00 H new ATOM 0 HD3 PRO A 18 57.769 -1.252 7.223 1.00 0.00 H new ATOM 249 N GLY A 19 62.016 0.290 8.452 1.00 0.00 N ATOM 250 CA GLY A 19 63.406 0.366 8.868 1.00 0.00 C ATOM 251 C GLY A 19 64.307 0.845 7.747 1.00 0.00 C ATOM 252 O GLY A 19 65.342 1.465 7.990 1.00 0.00 O ATOM 0 H GLY A 19 61.544 -0.583 8.689 1.00 0.00 H new ATOM 0 HA2 GLY A 19 63.494 1.042 9.718 1.00 0.00 H new ATOM 0 HA3 GLY A 19 63.738 -0.616 9.206 1.00 0.00 H new ATOM 256 N ARG A 20 63.901 0.559 6.515 1.00 0.00 N ATOM 257 CA ARG A 20 64.660 0.963 5.340 1.00 0.00 C ATOM 258 C ARG A 20 63.837 1.907 4.466 1.00 0.00 C ATOM 259 O ARG A 20 64.382 2.788 3.803 1.00 0.00 O ATOM 260 CB ARG A 20 65.083 -0.266 4.531 1.00 0.00 C ATOM 261 CG ARG A 20 65.625 -1.399 5.386 1.00 0.00 C ATOM 262 CD ARG A 20 67.116 -1.246 5.626 1.00 0.00 C ATOM 263 NE ARG A 20 67.904 -2.032 4.681 1.00 0.00 N ATOM 264 CZ ARG A 20 68.318 -3.277 4.910 1.00 0.00 C ATOM 265 NH1 ARG A 20 68.005 -3.894 6.043 1.00 0.00 N ATOM 266 NH2 ARG A 20 69.041 -3.911 3.998 1.00 0.00 N ATOM 0 H ARG A 20 63.045 0.046 6.305 1.00 0.00 H new ATOM 0 HA ARG A 20 65.554 1.490 5.675 1.00 0.00 H new ATOM 0 HB2 ARG A 20 64.227 -0.629 3.962 1.00 0.00 H new ATOM 0 HB3 ARG A 20 65.844 0.029 3.808 1.00 0.00 H new ATOM 0 HG2 ARG A 20 65.101 -1.419 6.342 1.00 0.00 H new ATOM 0 HG3 ARG A 20 65.430 -2.353 4.896 1.00 0.00 H new ATOM 0 HD2 ARG A 20 67.391 -0.195 5.542 1.00 0.00 H new ATOM 0 HD3 ARG A 20 67.354 -1.557 6.643 1.00 0.00 H new ATOM 0 HE ARG A 20 68.153 -1.601 3.791 1.00 0.00 H new ATOM 0 HH11 ARG A 20 67.443 -3.415 6.746 1.00 0.00 H new ATOM 0 HH12 ARG A 20 68.326 -4.848 6.210 1.00 0.00 H new ATOM 0 HH21 ARG A 20 69.280 -3.445 3.122 1.00 0.00 H new ATOM 0 HH22 ARG A 20 69.359 -4.864 4.172 1.00 0.00 H new ATOM 280 N GLY A 21 62.520 1.716 4.475 1.00 0.00 N ATOM 281 CA GLY A 21 61.642 2.558 3.684 1.00 0.00 C ATOM 282 C GLY A 21 60.179 2.373 4.036 1.00 0.00 C ATOM 283 O GLY A 21 59.764 1.287 4.441 1.00 0.00 O ATOM 0 H GLY A 21 62.046 0.993 5.016 1.00 0.00 H new ATOM 0 HA2 GLY A 21 61.917 3.602 3.831 1.00 0.00 H new ATOM 0 HA3 GLY A 21 61.788 2.336 2.627 1.00 0.00 H new ATOM 287 N LEU A 22 59.394 3.437 3.878 1.00 0.00 N ATOM 288 CA LEU A 22 57.968 3.387 4.180 1.00 0.00 C ATOM 289 C LEU A 22 57.140 3.912 3.016 1.00 0.00 C ATOM 290 O LEU A 22 57.664 4.538 2.094 1.00 0.00 O ATOM 291 CB LEU A 22 57.656 4.189 5.437 1.00 0.00 C ATOM 292 CG LEU A 22 58.244 5.575 5.402 1.00 0.00 C ATOM 293 CD1 LEU A 22 57.184 6.627 5.695 1.00 0.00 C ATOM 294 CD2 LEU A 22 59.415 5.691 6.365 1.00 0.00 C ATOM 0 H LEU A 22 59.723 4.343 3.543 1.00 0.00 H new ATOM 0 HA LEU A 22 57.704 2.343 4.349 1.00 0.00 H new ATOM 0 HB2 LEU A 22 56.575 4.260 5.559 1.00 0.00 H new ATOM 0 HB3 LEU A 22 58.041 3.657 6.307 1.00 0.00 H new ATOM 0 HG LEU A 22 58.620 5.756 4.395 1.00 0.00 H new ATOM 0 HD11 LEU A 22 57.636 7.618 5.663 1.00 0.00 H new ATOM 0 HD12 LEU A 22 56.393 6.565 4.947 1.00 0.00 H new ATOM 0 HD13 LEU A 22 56.762 6.452 6.685 1.00 0.00 H new ATOM 0 HD21 LEU A 22 59.823 6.701 6.322 1.00 0.00 H new ATOM 0 HD22 LEU A 22 59.075 5.480 7.379 1.00 0.00 H new ATOM 0 HD23 LEU A 22 60.188 4.975 6.086 1.00 0.00 H new ATOM 306 N CYS A 23 55.844 3.650 3.072 1.00 0.00 N ATOM 307 CA CYS A 23 54.914 4.081 2.039 1.00 0.00 C ATOM 308 C CYS A 23 54.462 5.511 2.305 1.00 0.00 C ATOM 309 O CYS A 23 54.138 5.854 3.442 1.00 0.00 O ATOM 310 CB CYS A 23 53.708 3.143 2.038 1.00 0.00 C ATOM 311 SG CYS A 23 53.350 2.363 0.433 1.00 0.00 S ATOM 0 H CYS A 23 55.407 3.133 3.834 1.00 0.00 H new ATOM 0 HA CYS A 23 55.406 4.049 1.067 1.00 0.00 H new ATOM 0 HB2 CYS A 23 53.874 2.360 2.778 1.00 0.00 H new ATOM 0 HB3 CYS A 23 52.829 3.703 2.358 1.00 0.00 H new ATOM 316 N PHE A 24 54.442 6.355 1.273 1.00 0.00 N ATOM 317 CA PHE A 24 54.025 7.736 1.470 1.00 0.00 C ATOM 318 C PHE A 24 52.987 8.163 0.467 1.00 0.00 C ATOM 319 O PHE A 24 52.544 7.386 -0.373 1.00 0.00 O ATOM 320 CB PHE A 24 55.219 8.686 1.398 1.00 0.00 C ATOM 321 CG PHE A 24 55.716 9.091 2.745 1.00 0.00 C ATOM 322 CD1 PHE A 24 54.849 9.600 3.696 1.00 0.00 C ATOM 323 CD2 PHE A 24 57.045 8.930 3.065 1.00 0.00 C ATOM 324 CE1 PHE A 24 55.311 9.938 4.956 1.00 0.00 C ATOM 325 CE2 PHE A 24 57.519 9.270 4.316 1.00 0.00 C ATOM 326 CZ PHE A 24 56.649 9.772 5.265 1.00 0.00 C ATOM 0 H PHE A 24 54.703 6.112 0.317 1.00 0.00 H new ATOM 0 HA PHE A 24 53.582 7.786 2.464 1.00 0.00 H new ATOM 0 HB2 PHE A 24 56.027 8.206 0.847 1.00 0.00 H new ATOM 0 HB3 PHE A 24 54.936 9.577 0.837 1.00 0.00 H new ATOM 0 HD1 PHE A 24 53.805 9.734 3.453 1.00 0.00 H new ATOM 0 HD2 PHE A 24 57.726 8.532 2.327 1.00 0.00 H new ATOM 0 HE1 PHE A 24 54.629 10.330 5.696 1.00 0.00 H new ATOM 0 HE2 PHE A 24 58.565 9.144 4.552 1.00 0.00 H new ATOM 0 HZ PHE A 24 57.013 10.035 6.247 1.00 0.00 H new ATOM 336 N CYS A 25 52.621 9.426 0.582 1.00 0.00 N ATOM 337 CA CYS A 25 51.643 10.051 -0.281 1.00 0.00 C ATOM 338 C CYS A 25 51.844 9.632 -1.743 1.00 0.00 C ATOM 339 O CYS A 25 52.526 10.307 -2.513 1.00 0.00 O ATOM 340 CB CYS A 25 51.770 11.565 -0.093 1.00 0.00 C ATOM 341 SG CYS A 25 51.281 12.587 -1.525 1.00 0.00 S ATOM 0 H CYS A 25 53.002 10.054 1.289 1.00 0.00 H new ATOM 0 HA CYS A 25 50.635 9.730 -0.017 1.00 0.00 H new ATOM 0 HB2 CYS A 25 51.162 11.858 0.763 1.00 0.00 H new ATOM 0 HB3 CYS A 25 52.806 11.796 0.157 1.00 0.00 H new ATOM 346 N GLY A 26 51.243 8.502 -2.109 1.00 0.00 N ATOM 347 CA GLY A 26 51.355 8.002 -3.464 1.00 0.00 C ATOM 348 C GLY A 26 52.740 7.476 -3.810 1.00 0.00 C ATOM 349 O GLY A 26 52.997 7.130 -4.963 1.00 0.00 O ATOM 0 H GLY A 26 50.679 7.924 -1.486 1.00 0.00 H new ATOM 0 HA2 GLY A 26 50.627 7.204 -3.609 1.00 0.00 H new ATOM 0 HA3 GLY A 26 51.095 8.801 -4.159 1.00 0.00 H new ATOM 353 N LYS A 27 53.642 7.407 -2.828 1.00 0.00 N ATOM 354 CA LYS A 27 54.992 6.910 -3.094 1.00 0.00 C ATOM 355 C LYS A 27 55.687 6.362 -1.856 1.00 0.00 C ATOM 356 O LYS A 27 55.583 6.927 -0.772 1.00 0.00 O ATOM 357 CB LYS A 27 55.845 8.020 -3.695 1.00 0.00 C ATOM 358 CG LYS A 27 55.892 8.001 -5.215 1.00 0.00 C ATOM 359 CD LYS A 27 55.056 9.120 -5.817 1.00 0.00 C ATOM 360 CE LYS A 27 55.738 9.737 -7.027 1.00 0.00 C ATOM 361 NZ LYS A 27 55.456 11.195 -7.141 1.00 0.00 N ATOM 0 H LYS A 27 53.467 7.683 -1.862 1.00 0.00 H new ATOM 0 HA LYS A 27 54.882 6.083 -3.796 1.00 0.00 H new ATOM 0 HB2 LYS A 27 55.457 8.983 -3.364 1.00 0.00 H new ATOM 0 HB3 LYS A 27 56.860 7.936 -3.308 1.00 0.00 H new ATOM 0 HG2 LYS A 27 56.925 8.099 -5.549 1.00 0.00 H new ATOM 0 HG3 LYS A 27 55.529 7.040 -5.578 1.00 0.00 H new ATOM 0 HD2 LYS A 27 54.080 8.730 -6.107 1.00 0.00 H new ATOM 0 HD3 LYS A 27 54.881 9.890 -5.065 1.00 0.00 H new ATOM 0 HE2 LYS A 27 56.814 9.580 -6.956 1.00 0.00 H new ATOM 0 HE3 LYS A 27 55.401 9.230 -7.931 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 55.939 11.578 -7.979 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 54.431 11.344 -7.234 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 55.801 11.683 -6.290 1.00 0.00 H new ATOM 375 N CYS A 28 56.442 5.279 -2.045 1.00 0.00 N ATOM 376 CA CYS A 28 57.206 4.675 -0.959 1.00 0.00 C ATOM 377 C CYS A 28 58.599 5.302 -0.917 1.00 0.00 C ATOM 378 O CYS A 28 59.375 5.175 -1.863 1.00 0.00 O ATOM 379 CB CYS A 28 57.310 3.155 -1.143 1.00 0.00 C ATOM 380 SG CYS A 28 57.259 2.216 0.420 1.00 0.00 S ATOM 0 H CYS A 28 56.539 4.804 -2.942 1.00 0.00 H new ATOM 0 HA CYS A 28 56.693 4.862 -0.016 1.00 0.00 H new ATOM 0 HB2 CYS A 28 56.494 2.820 -1.784 1.00 0.00 H new ATOM 0 HB3 CYS A 28 58.239 2.925 -1.664 1.00 0.00 H new ATOM 385 N ARG A 29 58.897 6.003 0.173 1.00 0.00 N ATOM 386 CA ARG A 29 60.179 6.674 0.323 1.00 0.00 C ATOM 387 C ARG A 29 61.138 5.869 1.185 1.00 0.00 C ATOM 388 O ARG A 29 61.039 5.863 2.412 1.00 0.00 O ATOM 389 CB ARG A 29 59.981 8.063 0.931 1.00 0.00 C ATOM 390 CG ARG A 29 59.095 8.973 0.095 1.00 0.00 C ATOM 391 CD ARG A 29 59.916 9.966 -0.711 1.00 0.00 C ATOM 392 NE ARG A 29 59.437 10.085 -2.086 1.00 0.00 N ATOM 393 CZ ARG A 29 58.375 10.806 -2.441 1.00 0.00 C ATOM 394 NH1 ARG A 29 57.678 11.468 -1.526 1.00 0.00 N ATOM 395 NH2 ARG A 29 58.010 10.864 -3.714 1.00 0.00 N ATOM 0 H ARG A 29 58.265 6.120 0.965 1.00 0.00 H new ATOM 0 HA ARG A 29 60.617 6.769 -0.671 1.00 0.00 H new ATOM 0 HB2 ARG A 29 59.544 7.957 1.924 1.00 0.00 H new ATOM 0 HB3 ARG A 29 60.954 8.536 1.060 1.00 0.00 H new ATOM 0 HG2 ARG A 29 58.487 8.370 -0.580 1.00 0.00 H new ATOM 0 HG3 ARG A 29 58.408 9.512 0.747 1.00 0.00 H new ATOM 0 HD2 ARG A 29 59.879 10.943 -0.229 1.00 0.00 H new ATOM 0 HD3 ARG A 29 60.960 9.653 -0.717 1.00 0.00 H new ATOM 0 HE ARG A 29 59.945 9.587 -2.817 1.00 0.00 H new ATOM 0 HH11 ARG A 29 57.955 11.426 -0.545 1.00 0.00 H new ATOM 0 HH12 ARG A 29 56.866 12.019 -1.804 1.00 0.00 H new ATOM 0 HH21 ARG A 29 58.542 10.357 -4.421 1.00 0.00 H new ATOM 0 HH22 ARG A 29 57.197 11.416 -3.987 1.00 0.00 H new ATOM 409 N CYS A 30 62.074 5.203 0.529 1.00 0.00 N ATOM 410 CA CYS A 30 63.075 4.402 1.224 1.00 0.00 C ATOM 411 C CYS A 30 64.360 5.203 1.411 1.00 0.00 C ATOM 412 O CYS A 30 64.737 5.997 0.548 1.00 0.00 O ATOM 413 CB CYS A 30 63.379 3.097 0.473 1.00 0.00 C ATOM 414 SG CYS A 30 62.159 2.637 -0.806 1.00 0.00 S ATOM 0 H CYS A 30 62.164 5.200 -0.487 1.00 0.00 H new ATOM 0 HA CYS A 30 62.665 4.142 2.200 1.00 0.00 H new ATOM 0 HB2 CYS A 30 64.359 3.186 0.003 1.00 0.00 H new ATOM 0 HB3 CYS A 30 63.446 2.286 1.198 1.00 0.00 H new ATOM 419 N HIS A 31 65.025 4.996 2.544 1.00 0.00 N ATOM 420 CA HIS A 31 66.265 5.705 2.845 1.00 0.00 C ATOM 421 C HIS A 31 67.284 5.542 1.716 1.00 0.00 C ATOM 422 O HIS A 31 67.295 4.525 1.023 1.00 0.00 O ATOM 423 CB HIS A 31 66.858 5.199 4.162 1.00 0.00 C ATOM 424 CG HIS A 31 65.864 5.138 5.281 1.00 0.00 C ATOM 425 ND1 HIS A 31 64.861 6.070 5.450 1.00 0.00 N ATOM 426 CD2 HIS A 31 65.724 4.250 6.294 1.00 0.00 C ATOM 427 CE1 HIS A 31 64.149 5.758 6.517 1.00 0.00 C ATOM 428 NE2 HIS A 31 64.650 4.658 7.047 1.00 0.00 N ATOM 0 H HIS A 31 64.726 4.343 3.269 1.00 0.00 H new ATOM 0 HA HIS A 31 66.030 6.765 2.941 1.00 0.00 H new ATOM 0 HB2 HIS A 31 67.277 4.205 4.004 1.00 0.00 H new ATOM 0 HB3 HIS A 31 67.682 5.850 4.454 1.00 0.00 H new ATOM 0 HD2 HIS A 31 66.342 3.383 6.476 1.00 0.00 H new ATOM 0 HE1 HIS A 31 63.300 6.310 6.893 1.00 0.00 H new ATOM 0 HE2 HIS A 31 64.297 4.187 7.880 1.00 0.00 H new ATOM 437 N PRO A 32 68.152 6.549 1.518 1.00 0.00 N ATOM 438 CA PRO A 32 69.176 6.518 0.467 1.00 0.00 C ATOM 439 C PRO A 32 70.176 5.397 0.654 1.00 0.00 C ATOM 440 O PRO A 32 70.917 5.354 1.637 1.00 0.00 O ATOM 441 CB PRO A 32 69.873 7.880 0.582 1.00 0.00 C ATOM 442 CG PRO A 32 68.946 8.731 1.383 1.00 0.00 C ATOM 443 CD PRO A 32 68.206 7.797 2.295 1.00 0.00 C ATOM 0 HA PRO A 32 68.730 6.338 -0.511 1.00 0.00 H new ATOM 0 HB2 PRO A 32 70.842 7.786 1.072 1.00 0.00 H new ATOM 0 HB3 PRO A 32 70.054 8.313 -0.402 1.00 0.00 H new ATOM 0 HG2 PRO A 32 69.498 9.477 1.954 1.00 0.00 H new ATOM 0 HG3 PRO A 32 68.256 9.272 0.735 1.00 0.00 H new ATOM 0 HD2 PRO A 32 68.728 7.660 3.242 1.00 0.00 H new ATOM 0 HD3 PRO A 32 67.209 8.169 2.531 1.00 0.00 H new ATOM 451 N GLY A 33 70.193 4.500 -0.316 1.00 0.00 N ATOM 452 CA GLY A 33 71.104 3.387 -0.285 1.00 0.00 C ATOM 453 C GLY A 33 70.410 2.066 -0.021 1.00 0.00 C ATOM 454 O GLY A 33 70.987 1.165 0.588 1.00 0.00 O ATOM 0 H GLY A 33 69.583 4.527 -1.133 1.00 0.00 H new ATOM 0 HA2 GLY A 33 71.633 3.330 -1.236 1.00 0.00 H new ATOM 0 HA3 GLY A 33 71.854 3.559 0.487 1.00 0.00 H new ATOM 458 N PHE A 34 69.168 1.950 -0.479 1.00 0.00 N ATOM 459 CA PHE A 34 68.394 0.730 -0.287 1.00 0.00 C ATOM 460 C PHE A 34 67.654 0.347 -1.566 1.00 0.00 C ATOM 461 O PHE A 34 67.231 1.213 -2.332 1.00 0.00 O ATOM 462 CB PHE A 34 67.399 0.912 0.863 1.00 0.00 C ATOM 463 CG PHE A 34 68.046 1.032 2.217 1.00 0.00 C ATOM 464 CD1 PHE A 34 69.225 0.361 2.507 1.00 0.00 C ATOM 465 CD2 PHE A 34 67.473 1.821 3.202 1.00 0.00 C ATOM 466 CE1 PHE A 34 69.817 0.474 3.750 1.00 0.00 C ATOM 467 CE2 PHE A 34 68.060 1.937 4.448 1.00 0.00 C ATOM 468 CZ PHE A 34 69.234 1.263 4.722 1.00 0.00 C ATOM 0 H PHE A 34 68.676 2.686 -0.986 1.00 0.00 H new ATOM 0 HA PHE A 34 69.084 -0.076 -0.037 1.00 0.00 H new ATOM 0 HB2 PHE A 34 66.802 1.805 0.676 1.00 0.00 H new ATOM 0 HB3 PHE A 34 66.712 0.066 0.873 1.00 0.00 H new ATOM 0 HD1 PHE A 34 69.686 -0.258 1.751 1.00 0.00 H new ATOM 0 HD2 PHE A 34 66.556 2.352 2.993 1.00 0.00 H new ATOM 0 HE1 PHE A 34 70.735 -0.054 3.961 1.00 0.00 H new ATOM 0 HE2 PHE A 34 67.601 2.554 5.206 1.00 0.00 H new ATOM 0 HZ PHE A 34 69.695 1.353 5.694 1.00 0.00 H new ATOM 478 N GLU A 35 67.502 -0.955 -1.791 1.00 0.00 N ATOM 479 CA GLU A 35 66.815 -1.450 -2.977 1.00 0.00 C ATOM 480 C GLU A 35 65.977 -2.687 -2.651 1.00 0.00 C ATOM 481 O GLU A 35 65.337 -2.754 -1.603 1.00 0.00 O ATOM 482 CB GLU A 35 67.826 -1.767 -4.086 1.00 0.00 C ATOM 483 CG GLU A 35 68.815 -2.864 -3.726 1.00 0.00 C ATOM 484 CD GLU A 35 69.900 -3.034 -4.773 1.00 0.00 C ATOM 485 OE1 GLU A 35 69.675 -2.629 -5.932 1.00 0.00 O ATOM 486 OE2 GLU A 35 70.974 -3.572 -4.431 1.00 0.00 O ATOM 0 H GLU A 35 67.846 -1.685 -1.167 1.00 0.00 H new ATOM 0 HA GLU A 35 66.141 -0.669 -3.328 1.00 0.00 H new ATOM 0 HB2 GLU A 35 67.284 -2.061 -4.985 1.00 0.00 H new ATOM 0 HB3 GLU A 35 68.378 -0.860 -4.330 1.00 0.00 H new ATOM 0 HG2 GLU A 35 69.275 -2.633 -2.765 1.00 0.00 H new ATOM 0 HG3 GLU A 35 68.280 -3.806 -3.605 1.00 0.00 H new ATOM 493 N GLY A 36 65.978 -3.657 -3.560 1.00 0.00 N ATOM 494 CA GLY A 36 65.203 -4.866 -3.352 1.00 0.00 C ATOM 495 C GLY A 36 63.922 -4.849 -4.156 1.00 0.00 C ATOM 496 O GLY A 36 63.774 -4.041 -5.072 1.00 0.00 O ATOM 0 H GLY A 36 66.501 -3.627 -4.435 1.00 0.00 H new ATOM 0 HA2 GLY A 36 65.799 -5.734 -3.633 1.00 0.00 H new ATOM 0 HA3 GLY A 36 64.968 -4.971 -2.293 1.00 0.00 H new ATOM 500 N SER A 37 62.973 -5.703 -3.789 1.00 0.00 N ATOM 501 CA SER A 37 61.688 -5.722 -4.467 1.00 0.00 C ATOM 502 C SER A 37 60.950 -4.441 -4.111 1.00 0.00 C ATOM 503 O SER A 37 59.983 -4.046 -4.764 1.00 0.00 O ATOM 504 CB SER A 37 60.869 -6.944 -4.045 1.00 0.00 C ATOM 505 OG SER A 37 61.712 -8.031 -3.704 1.00 0.00 O ATOM 0 H SER A 37 63.069 -6.383 -3.035 1.00 0.00 H new ATOM 0 HA SER A 37 61.838 -5.785 -5.545 1.00 0.00 H new ATOM 0 HB2 SER A 37 60.239 -6.687 -3.193 1.00 0.00 H new ATOM 0 HB3 SER A 37 60.203 -7.237 -4.857 1.00 0.00 H new ATOM 0 HG SER A 37 61.164 -8.798 -3.436 1.00 0.00 H new ATOM 511 N ALA A 38 61.445 -3.798 -3.056 1.00 0.00 N ATOM 512 CA ALA A 38 60.900 -2.557 -2.556 1.00 0.00 C ATOM 513 C ALA A 38 62.017 -1.692 -2.011 1.00 0.00 C ATOM 514 O ALA A 38 62.499 -0.775 -2.677 1.00 0.00 O ATOM 515 CB ALA A 38 59.908 -2.842 -1.455 1.00 0.00 C ATOM 0 H ALA A 38 62.247 -4.136 -2.524 1.00 0.00 H new ATOM 0 HA ALA A 38 60.399 -2.035 -3.371 1.00 0.00 H new ATOM 0 HB1 ALA A 38 59.500 -1.903 -1.081 1.00 0.00 H new ATOM 0 HB2 ALA A 38 59.099 -3.460 -1.845 1.00 0.00 H new ATOM 0 HB3 ALA A 38 60.408 -3.369 -0.642 1.00 0.00 H new ATOM 521 N CYS A 39 62.436 -2.010 -0.788 1.00 0.00 N ATOM 522 CA CYS A 39 63.508 -1.288 -0.142 1.00 0.00 C ATOM 523 C CYS A 39 64.188 -2.151 0.921 1.00 0.00 C ATOM 524 O CYS A 39 64.737 -1.633 1.893 1.00 0.00 O ATOM 525 CB CYS A 39 63.019 0.016 0.500 1.00 0.00 C ATOM 526 SG CYS A 39 61.550 0.772 -0.276 1.00 0.00 S ATOM 0 H CYS A 39 62.042 -2.767 -0.230 1.00 0.00 H new ATOM 0 HA CYS A 39 64.228 -1.038 -0.921 1.00 0.00 H new ATOM 0 HB2 CYS A 39 62.795 -0.178 1.549 1.00 0.00 H new ATOM 0 HB3 CYS A 39 63.834 0.740 0.477 1.00 0.00 H new ATOM 531 N GLN A 40 64.130 -3.467 0.743 1.00 0.00 N ATOM 532 CA GLN A 40 64.720 -4.399 1.701 1.00 0.00 C ATOM 533 C GLN A 40 66.244 -4.342 1.689 1.00 0.00 C ATOM 534 O GLN A 40 66.890 -4.582 2.710 1.00 0.00 O ATOM 535 CB GLN A 40 64.259 -5.823 1.395 1.00 0.00 C ATOM 536 CG GLN A 40 64.857 -6.393 0.119 1.00 0.00 C ATOM 537 CD GLN A 40 63.820 -7.048 -0.761 1.00 0.00 C ATOM 538 OE1 GLN A 40 62.722 -6.344 -0.991 1.00 0.00 O flip ATOM 539 NE2 GLN A 40 64.000 -8.172 -1.230 1.00 0.00 N flip ATOM 0 H GLN A 40 63.680 -3.914 -0.056 1.00 0.00 H new ATOM 0 HA GLN A 40 64.382 -4.104 2.694 1.00 0.00 H new ATOM 0 HB2 GLN A 40 64.524 -6.470 2.231 1.00 0.00 H new ATOM 0 HB3 GLN A 40 63.172 -5.835 1.314 1.00 0.00 H new ATOM 0 HG2 GLN A 40 65.349 -5.595 -0.437 1.00 0.00 H new ATOM 0 HG3 GLN A 40 65.625 -7.123 0.375 1.00 0.00 H new ATOM 0 HE21 GLN A 40 64.862 -8.678 -1.026 1.00 0.00 H new ATOM 0 HE22 GLN A 40 63.287 -8.597 -1.823 1.00 0.00 H new ATOM 548 N ALA A 41 66.814 -4.039 0.531 1.00 0.00 N ATOM 549 CA ALA A 41 68.261 -3.970 0.395 1.00 0.00 C ATOM 550 C ALA A 41 68.788 -2.603 0.813 1.00 0.00 C ATOM 551 O ALA A 41 68.113 -1.936 1.625 1.00 0.00 O ATOM 552 CB ALA A 41 68.662 -4.281 -1.038 1.00 0.00 C ATOM 553 OXT ALA A 41 69.869 -2.210 0.327 1.00 0.00 O ATOM 0 H ALA A 41 66.298 -3.838 -0.325 1.00 0.00 H new ATOM 0 HA ALA A 41 68.704 -4.714 1.057 1.00 0.00 H new ATOM 0 HB1 ALA A 41 69.747 -4.227 -1.132 1.00 0.00 H new ATOM 0 HB2 ALA A 41 68.324 -5.283 -1.301 1.00 0.00 H new ATOM 0 HB3 ALA A 41 68.203 -3.556 -1.710 1.00 0.00 H new