USER MOD reduce.3.24.130724 H: found=0, std=0, add=252, rem=0, adj=10 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 26 ASN : amide:sc= 0.494 K(o=0.52,f=-0.066) USER MOD Set 1.2: A 41 THR OG1 : rot 57:sc= 0.027 USER MOD Set 2.1: A 12 ASN : amide:sc= -0.889 K(o=-0.9,f=-4.4!) USER MOD Set 2.2: A 24 GLN : amide:sc= -0.0125 X(o=-0.9,f=-0.88) USER MOD Set 3.1: A 4 THR OG1 : rot 180:sc= 0 USER MOD Set 3.2: A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= -0.41 USER MOD Single : A 11 GLN : amide:sc= -3.74 K(o=-3.7,f=-4.6) USER MOD Single : A 19 SER OG : rot -41:sc= 0.731 USER MOD Single : A 20 ASN :FLIP amide:sc= 0.598 F(o=0,f=0.6) USER MOD Single : A 27 LYS NZ :NH3+ 179:sc= -1.03 (180deg=-1.03) USER MOD Single : A 37 ASN : amide:sc= -1.4 K(o=-1.4,f=-8.5!) USER MOD Single : A 38 GLN :FLIP amide:sc= -0.0753 F(o=-0.77,f=-0.075) USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 33 N TYR A 3 -8.248 7.637 -2.659 1.00 1.14 N ATOM 34 CA TYR A 3 -6.971 7.324 -3.276 1.00 0.55 C ATOM 35 C TYR A 3 -7.203 6.381 -4.466 1.00 0.57 C ATOM 36 O TYR A 3 -8.347 6.095 -4.814 1.00 0.84 O ATOM 37 CB TYR A 3 -6.080 6.668 -2.200 1.00 0.91 C ATOM 38 CG TYR A 3 -6.136 7.325 -0.830 1.00 0.49 C ATOM 39 CD1 TYR A 3 -5.350 8.456 -0.544 1.00 1.13 C ATOM 40 CD2 TYR A 3 -7.032 6.837 0.142 1.00 1.12 C ATOM 41 CE1 TYR A 3 -5.425 9.063 0.723 1.00 1.53 C ATOM 42 CE2 TYR A 3 -7.110 7.447 1.404 1.00 1.32 C ATOM 43 CZ TYR A 3 -6.288 8.543 1.704 1.00 1.34 C ATOM 44 OH TYR A 3 -6.295 9.068 2.961 1.00 1.95 O ATOM 0 HA TYR A 3 -6.478 8.220 -3.654 1.00 0.55 H new ATOM 0 HB2 TYR A 3 -6.371 5.623 -2.097 1.00 0.91 H new ATOM 0 HB3 TYR A 3 -5.048 6.678 -2.549 1.00 0.91 H new ATOM 0 HD1 TYR A 3 -4.689 8.858 -1.297 1.00 1.13 H new ATOM 0 HD2 TYR A 3 -7.662 5.990 -0.085 1.00 1.12 H new ATOM 0 HE1 TYR A 3 -4.819 9.930 0.943 1.00 1.53 H new ATOM 0 HE2 TYR A 3 -7.803 7.073 2.143 1.00 1.32 H new ATOM 0 HH TYR A 3 -6.951 8.591 3.511 1.00 1.95 H new ATOM 54 N THR A 4 -6.126 5.873 -5.070 1.00 0.52 N ATOM 55 CA THR A 4 -6.181 4.827 -6.091 1.00 0.59 C ATOM 56 C THR A 4 -5.362 3.601 -5.665 1.00 0.47 C ATOM 57 O THR A 4 -4.604 3.680 -4.695 1.00 0.37 O ATOM 58 CB THR A 4 -5.628 5.421 -7.390 1.00 0.84 C ATOM 59 OG1 THR A 4 -4.294 5.865 -7.182 1.00 0.92 O ATOM 60 CG2 THR A 4 -6.515 6.589 -7.837 1.00 0.98 C ATOM 0 H THR A 4 -5.177 6.182 -4.859 1.00 0.52 H new ATOM 0 HA THR A 4 -7.209 4.492 -6.232 1.00 0.59 H new ATOM 0 HB THR A 4 -5.627 4.659 -8.170 1.00 0.84 H new ATOM 0 HG1 THR A 4 -3.941 6.243 -8.015 1.00 0.92 H new ATOM 0 HG21 THR A 4 -6.121 7.012 -8.761 1.00 0.98 H new ATOM 0 HG22 THR A 4 -7.531 6.231 -8.005 1.00 0.98 H new ATOM 0 HG23 THR A 4 -6.524 7.356 -7.062 1.00 0.98 H new ATOM 68 N ASP A 5 -5.459 2.499 -6.418 1.00 0.53 N ATOM 69 CA ASP A 5 -4.622 1.318 -6.239 1.00 0.37 C ATOM 70 C ASP A 5 -3.132 1.627 -6.417 1.00 0.39 C ATOM 71 O ASP A 5 -2.748 2.662 -6.973 1.00 0.49 O ATOM 72 CB ASP A 5 -5.060 0.186 -7.187 1.00 0.43 C ATOM 73 CG ASP A 5 -6.283 -0.570 -6.685 1.00 0.72 C ATOM 74 OD1 ASP A 5 -7.282 0.118 -6.386 1.00 1.14 O ATOM 75 OD2 ASP A 5 -6.200 -1.818 -6.643 1.00 2.01 O ATOM 0 H ASP A 5 -6.132 2.406 -7.178 1.00 0.53 H new ATOM 0 HA ASP A 5 -4.760 0.985 -5.210 1.00 0.37 H new ATOM 0 HB2 ASP A 5 -5.277 0.606 -8.169 1.00 0.43 H new ATOM 0 HB3 ASP A 5 -4.234 -0.514 -7.315 1.00 0.43 H new ATOM 80 N CYS A 6 -2.292 0.704 -5.935 1.00 0.46 N ATOM 81 CA CYS A 6 -0.845 0.728 -6.131 1.00 0.52 C ATOM 82 C CYS A 6 -0.466 0.072 -7.456 1.00 0.52 C ATOM 83 O CYS A 6 -1.253 -0.678 -8.030 1.00 0.62 O ATOM 84 CB CYS A 6 -0.117 0.003 -4.991 1.00 0.59 C ATOM 85 SG CYS A 6 0.549 1.064 -3.702 1.00 1.11 S ATOM 0 H CYS A 6 -2.610 -0.095 -5.387 1.00 0.46 H new ATOM 0 HA CYS A 6 -0.540 1.774 -6.141 1.00 0.52 H new ATOM 0 HB2 CYS A 6 -0.808 -0.705 -4.534 1.00 0.59 H new ATOM 0 HB3 CYS A 6 0.700 -0.579 -5.417 1.00 0.59 H new ATOM 90 N THR A 7 0.765 0.330 -7.919 1.00 0.50 N ATOM 91 CA THR A 7 1.309 -0.250 -9.141 1.00 0.55 C ATOM 92 C THR A 7 2.697 -0.883 -8.930 1.00 0.50 C ATOM 93 O THR A 7 3.377 -1.158 -9.916 1.00 0.93 O ATOM 94 CB THR A 7 1.308 0.812 -10.255 1.00 0.87 C ATOM 95 OG1 THR A 7 2.113 1.923 -9.902 1.00 1.10 O ATOM 96 CG2 THR A 7 -0.108 1.328 -10.536 1.00 0.99 C ATOM 0 H THR A 7 1.415 0.957 -7.444 1.00 0.50 H new ATOM 0 HA THR A 7 0.666 -1.075 -9.447 1.00 0.55 H new ATOM 0 HB THR A 7 1.708 0.326 -11.145 1.00 0.87 H new ATOM 0 HG1 THR A 7 2.097 2.582 -10.627 1.00 1.10 H new ATOM 0 HG21 THR A 7 -0.072 2.076 -11.328 1.00 0.99 H new ATOM 0 HG22 THR A 7 -0.742 0.499 -10.849 1.00 0.99 H new ATOM 0 HG23 THR A 7 -0.518 1.777 -9.631 1.00 0.99 H new ATOM 104 N GLU A 8 3.125 -1.130 -7.681 1.00 0.40 N ATOM 105 CA GLU A 8 4.363 -1.847 -7.371 1.00 0.35 C ATOM 106 C GLU A 8 4.308 -2.404 -5.939 1.00 0.31 C ATOM 107 O GLU A 8 3.572 -1.876 -5.105 1.00 0.37 O ATOM 108 CB GLU A 8 5.587 -0.939 -7.564 1.00 0.44 C ATOM 109 CG GLU A 8 5.549 0.299 -6.670 1.00 0.79 C ATOM 110 CD GLU A 8 6.838 0.449 -5.870 1.00 1.92 C ATOM 111 OE1 GLU A 8 7.852 0.822 -6.496 1.00 2.48 O ATOM 112 OE2 GLU A 8 6.781 0.167 -4.654 1.00 3.30 O ATOM 0 H GLU A 8 2.612 -0.832 -6.852 1.00 0.40 H new ATOM 0 HA GLU A 8 4.462 -2.684 -8.063 1.00 0.35 H new ATOM 0 HB2 GLU A 8 6.493 -1.507 -7.353 1.00 0.44 H new ATOM 0 HB3 GLU A 8 5.642 -0.627 -8.607 1.00 0.44 H new ATOM 0 HG2 GLU A 8 5.394 1.187 -7.283 1.00 0.79 H new ATOM 0 HG3 GLU A 8 4.702 0.231 -5.988 1.00 0.79 H new ATOM 119 N SER A 9 5.055 -3.480 -5.665 1.00 0.29 N ATOM 120 CA SER A 9 5.110 -4.103 -4.348 1.00 0.26 C ATOM 121 C SER A 9 6.088 -3.368 -3.445 1.00 0.27 C ATOM 122 O SER A 9 7.213 -3.103 -3.856 1.00 0.55 O ATOM 123 CB SER A 9 5.562 -5.565 -4.460 1.00 0.34 C ATOM 124 OG SER A 9 4.450 -6.369 -4.770 1.00 0.40 O ATOM 0 H SER A 9 5.641 -3.942 -6.360 1.00 0.29 H new ATOM 0 HA SER A 9 4.108 -4.056 -3.922 1.00 0.26 H new ATOM 0 HB2 SER A 9 6.325 -5.664 -5.232 1.00 0.34 H new ATOM 0 HB3 SER A 9 6.013 -5.892 -3.523 1.00 0.34 H new ATOM 0 HG SER A 9 4.733 -7.304 -4.844 1.00 0.40 H new ATOM 130 N GLY A 10 5.691 -3.151 -2.188 1.00 0.29 N ATOM 131 CA GLY A 10 6.543 -2.493 -1.204 1.00 0.31 C ATOM 132 C GLY A 10 6.140 -1.036 -0.992 1.00 0.26 C ATOM 133 O GLY A 10 6.910 -0.254 -0.428 1.00 0.41 O ATOM 0 H GLY A 10 4.776 -3.426 -1.830 1.00 0.29 H new ATOM 0 HA2 GLY A 10 6.485 -3.028 -0.256 1.00 0.31 H new ATOM 0 HA3 GLY A 10 7.581 -2.539 -1.533 1.00 0.31 H new ATOM 137 N GLN A 11 4.918 -0.680 -1.407 1.00 0.38 N ATOM 138 CA GLN A 11 4.483 0.700 -1.492 1.00 0.34 C ATOM 139 C GLN A 11 3.256 0.932 -0.623 1.00 0.36 C ATOM 140 O GLN A 11 2.415 0.049 -0.506 1.00 0.77 O ATOM 141 CB GLN A 11 4.168 1.040 -2.949 1.00 0.38 C ATOM 142 CG GLN A 11 4.837 2.336 -3.398 1.00 0.65 C ATOM 143 CD GLN A 11 4.663 2.625 -4.881 1.00 0.85 C ATOM 144 OE1 GLN A 11 5.580 3.105 -5.531 1.00 2.40 O ATOM 145 NE2 GLN A 11 3.474 2.409 -5.438 1.00 1.07 N ATOM 0 H GLN A 11 4.207 -1.353 -1.693 1.00 0.38 H new ATOM 0 HA GLN A 11 5.282 1.347 -1.130 1.00 0.34 H new ATOM 0 HB2 GLN A 11 4.497 0.222 -3.590 1.00 0.38 H new ATOM 0 HB3 GLN A 11 3.089 1.128 -3.074 1.00 0.38 H new ATOM 0 HG2 GLN A 11 4.426 3.166 -2.823 1.00 0.65 H new ATOM 0 HG3 GLN A 11 5.901 2.285 -3.168 1.00 0.65 H new ATOM 0 HE21 GLN A 11 2.717 2.008 -4.885 1.00 1.07 H new ATOM 0 HE22 GLN A 11 3.320 2.645 -6.418 1.00 1.07 H new ATOM 154 N ASN A 12 3.142 2.113 -0.026 1.00 0.35 N ATOM 155 CA ASN A 12 2.066 2.457 0.901 1.00 0.39 C ATOM 156 C ASN A 12 1.236 3.614 0.350 1.00 0.33 C ATOM 157 O ASN A 12 1.508 4.107 -0.747 1.00 0.37 O ATOM 158 CB ASN A 12 2.645 2.732 2.298 1.00 0.49 C ATOM 159 CG ASN A 12 3.422 4.036 2.448 1.00 0.53 C ATOM 160 OD1 ASN A 12 3.523 4.836 1.533 1.00 0.60 O ATOM 161 ND2 ASN A 12 4.007 4.269 3.617 1.00 0.93 N ATOM 0 H ASN A 12 3.806 2.873 -0.174 1.00 0.35 H new ATOM 0 HA ASN A 12 1.382 1.615 1.005 1.00 0.39 H new ATOM 0 HB2 ASN A 12 1.825 2.734 3.017 1.00 0.49 H new ATOM 0 HB3 ASN A 12 3.303 1.906 2.567 1.00 0.49 H new ATOM 0 HD21 ASN A 12 4.547 5.123 3.756 1.00 0.93 H new ATOM 0 HD22 ASN A 12 3.917 3.594 4.376 1.00 0.93 H new ATOM 168 N LEU A 13 0.228 4.055 1.112 1.00 0.35 N ATOM 169 CA LEU A 13 -0.560 5.231 0.761 1.00 0.37 C ATOM 170 C LEU A 13 -1.292 5.012 -0.572 1.00 0.35 C ATOM 171 O LEU A 13 -1.276 5.849 -1.472 1.00 0.43 O ATOM 172 CB LEU A 13 0.336 6.490 0.814 1.00 0.45 C ATOM 173 CG LEU A 13 -0.044 7.465 1.938 1.00 0.57 C ATOM 174 CD1 LEU A 13 -0.021 6.800 3.322 1.00 2.07 C ATOM 175 CD2 LEU A 13 0.957 8.629 1.936 1.00 1.99 C ATOM 0 H LEU A 13 -0.059 3.607 1.982 1.00 0.35 H new ATOM 0 HA LEU A 13 -1.352 5.397 1.491 1.00 0.37 H new ATOM 0 HB2 LEU A 13 1.373 6.183 0.946 1.00 0.45 H new ATOM 0 HB3 LEU A 13 0.276 7.009 -0.142 1.00 0.45 H new ATOM 0 HG LEU A 13 -1.061 7.810 1.751 1.00 0.57 H new ATOM 0 HD11 LEU A 13 -0.297 7.531 4.082 1.00 2.07 H new ATOM 0 HD12 LEU A 13 -0.731 5.973 3.340 1.00 2.07 H new ATOM 0 HD13 LEU A 13 0.981 6.423 3.528 1.00 2.07 H new ATOM 0 HD21 LEU A 13 0.700 9.331 2.729 1.00 1.99 H new ATOM 0 HD22 LEU A 13 1.963 8.244 2.103 1.00 1.99 H new ATOM 0 HD23 LEU A 13 0.919 9.140 0.974 1.00 1.99 H new ATOM 187 N CYS A 14 -1.970 3.867 -0.679 1.00 0.38 N ATOM 188 CA CYS A 14 -2.722 3.463 -1.859 1.00 0.36 C ATOM 189 C CYS A 14 -3.716 2.383 -1.447 1.00 0.35 C ATOM 190 O CYS A 14 -3.564 1.776 -0.384 1.00 0.44 O ATOM 191 CB CYS A 14 -1.763 2.913 -2.910 1.00 0.48 C ATOM 192 SG CYS A 14 -0.987 1.381 -2.360 1.00 1.26 S ATOM 0 H CYS A 14 -2.009 3.181 0.075 1.00 0.38 H new ATOM 0 HA CYS A 14 -3.253 4.316 -2.281 1.00 0.36 H new ATOM 0 HB2 CYS A 14 -2.304 2.735 -3.840 1.00 0.48 H new ATOM 0 HB3 CYS A 14 -0.994 3.655 -3.126 1.00 0.48 H new ATOM 197 N LEU A 15 -4.743 2.185 -2.271 1.00 0.29 N ATOM 198 CA LEU A 15 -5.817 1.232 -2.029 1.00 0.29 C ATOM 199 C LEU A 15 -5.300 -0.177 -2.300 1.00 0.38 C ATOM 200 O LEU A 15 -4.919 -0.490 -3.422 1.00 0.69 O ATOM 201 CB LEU A 15 -7.028 1.580 -2.911 1.00 0.27 C ATOM 202 CG LEU A 15 -7.570 2.998 -2.674 1.00 0.31 C ATOM 203 CD1 LEU A 15 -8.877 3.197 -3.449 1.00 0.35 C ATOM 204 CD2 LEU A 15 -7.800 3.265 -1.184 1.00 0.31 C ATOM 0 H LEU A 15 -4.851 2.697 -3.146 1.00 0.29 H new ATOM 0 HA LEU A 15 -6.144 1.281 -0.990 1.00 0.29 H new ATOM 0 HB2 LEU A 15 -6.746 1.478 -3.959 1.00 0.27 H new ATOM 0 HB3 LEU A 15 -7.824 0.859 -2.723 1.00 0.27 H new ATOM 0 HG LEU A 15 -6.824 3.707 -3.033 1.00 0.31 H new ATOM 0 HD11 LEU A 15 -9.253 4.205 -3.275 1.00 0.35 H new ATOM 0 HD12 LEU A 15 -8.693 3.057 -4.514 1.00 0.35 H new ATOM 0 HD13 LEU A 15 -9.615 2.470 -3.110 1.00 0.35 H new ATOM 0 HD21 LEU A 15 -8.183 4.277 -1.051 1.00 0.31 H new ATOM 0 HD22 LEU A 15 -8.523 2.549 -0.793 1.00 0.31 H new ATOM 0 HD23 LEU A 15 -6.858 3.160 -0.646 1.00 0.31 H new ATOM 216 N CYS A 16 -5.213 -1.009 -1.258 1.00 0.36 N ATOM 217 CA CYS A 16 -4.608 -2.329 -1.390 1.00 0.40 C ATOM 218 C CYS A 16 -5.679 -3.372 -1.113 1.00 0.50 C ATOM 219 O CYS A 16 -6.095 -4.113 -2.001 1.00 0.67 O ATOM 220 CB CYS A 16 -3.446 -2.447 -0.411 1.00 0.32 C ATOM 221 SG CYS A 16 -2.477 -3.960 -0.584 1.00 0.38 S ATOM 0 H CYS A 16 -5.553 -0.790 -0.321 1.00 0.36 H new ATOM 0 HA CYS A 16 -4.216 -2.485 -2.395 1.00 0.40 H new ATOM 0 HB2 CYS A 16 -2.786 -1.590 -0.544 1.00 0.32 H new ATOM 0 HB3 CYS A 16 -3.836 -2.394 0.605 1.00 0.32 H new ATOM 226 N GLU A 17 -6.173 -3.365 0.126 1.00 0.49 N ATOM 227 CA GLU A 17 -7.324 -4.151 0.520 1.00 0.66 C ATOM 228 C GLU A 17 -8.573 -3.363 0.113 1.00 0.48 C ATOM 229 O GLU A 17 -9.074 -2.536 0.871 1.00 0.53 O ATOM 230 CB GLU A 17 -7.280 -4.452 2.034 1.00 0.94 C ATOM 231 CG GLU A 17 -7.004 -5.933 2.359 1.00 1.31 C ATOM 232 CD GLU A 17 -5.534 -6.241 2.607 1.00 1.82 C ATOM 233 OE1 GLU A 17 -4.927 -5.538 3.436 1.00 3.09 O ATOM 234 OE2 GLU A 17 -5.027 -7.192 1.984 1.00 2.84 O ATOM 0 H GLU A 17 -5.777 -2.807 0.883 1.00 0.49 H new ATOM 0 HA GLU A 17 -7.333 -5.121 0.022 1.00 0.66 H new ATOM 0 HB2 GLU A 17 -6.508 -3.837 2.496 1.00 0.94 H new ATOM 0 HB3 GLU A 17 -8.230 -4.161 2.482 1.00 0.94 H new ATOM 0 HG2 GLU A 17 -7.579 -6.216 3.241 1.00 1.31 H new ATOM 0 HG3 GLU A 17 -7.361 -6.550 1.534 1.00 1.31 H new ATOM 241 N GLY A 18 -9.080 -3.606 -1.096 1.00 0.42 N ATOM 242 CA GLY A 18 -10.323 -2.997 -1.546 1.00 0.40 C ATOM 243 C GLY A 18 -10.215 -1.474 -1.501 1.00 0.34 C ATOM 244 O GLY A 18 -9.217 -0.921 -1.949 1.00 0.31 O ATOM 0 H GLY A 18 -8.644 -4.224 -1.781 1.00 0.42 H new ATOM 0 HA2 GLY A 18 -10.548 -3.322 -2.562 1.00 0.40 H new ATOM 0 HA3 GLY A 18 -11.148 -3.329 -0.915 1.00 0.40 H new ATOM 248 N SER A 19 -11.211 -0.791 -0.927 1.00 0.42 N ATOM 249 CA SER A 19 -11.181 0.662 -0.802 1.00 0.45 C ATOM 250 C SER A 19 -10.378 1.121 0.422 1.00 0.47 C ATOM 251 O SER A 19 -10.388 2.316 0.723 1.00 0.58 O ATOM 252 CB SER A 19 -12.610 1.221 -0.751 1.00 0.55 C ATOM 253 OG SER A 19 -12.589 2.633 -0.858 1.00 0.60 O ATOM 0 H SER A 19 -12.049 -1.227 -0.542 1.00 0.42 H new ATOM 0 HA SER A 19 -10.675 1.056 -1.683 1.00 0.45 H new ATOM 0 HB2 SER A 19 -13.203 0.797 -1.561 1.00 0.55 H new ATOM 0 HB3 SER A 19 -13.090 0.927 0.183 1.00 0.55 H new ATOM 0 HG SER A 19 -11.849 2.990 -0.325 1.00 0.60 H new ATOM 259 N ASN A 20 -9.725 0.212 1.153 1.00 0.46 N ATOM 260 CA ASN A 20 -8.987 0.556 2.357 1.00 0.52 C ATOM 261 C ASN A 20 -7.550 0.902 1.965 1.00 0.37 C ATOM 262 O ASN A 20 -6.854 0.110 1.323 1.00 0.34 O ATOM 263 CB ASN A 20 -9.033 -0.588 3.376 1.00 0.68 C ATOM 264 CG ASN A 20 -10.464 -1.049 3.665 1.00 0.86 C ATOM 265 OD1 ASN A 20 -11.081 -0.531 4.724 1.00 1.86 O flip ATOM 266 ND2 ASN A 20 -11.034 -1.859 2.942 1.00 2.40 N flip ATOM 0 H ASN A 20 -9.697 -0.781 0.921 1.00 0.46 H new ATOM 0 HA ASN A 20 -9.446 1.420 2.837 1.00 0.52 H new ATOM 0 HB2 ASN A 20 -8.451 -1.430 3.001 1.00 0.68 H new ATOM 0 HB3 ASN A 20 -8.563 -0.264 4.305 1.00 0.68 H new ATOM 0 HD21 ASN A 20 -10.551 -2.249 2.133 1.00 2.40 H new ATOM 0 HD22 ASN A 20 -11.992 -2.143 3.150 1.00 2.40 H new ATOM 273 N VAL A 21 -7.116 2.107 2.337 1.00 0.36 N ATOM 274 CA VAL A 21 -5.781 2.598 2.035 1.00 0.29 C ATOM 275 C VAL A 21 -4.760 1.968 2.983 1.00 0.31 C ATOM 276 O VAL A 21 -5.002 1.870 4.187 1.00 0.41 O ATOM 277 CB VAL A 21 -5.754 4.138 2.052 1.00 0.43 C ATOM 278 CG1 VAL A 21 -6.024 4.762 3.427 1.00 1.37 C ATOM 279 CG2 VAL A 21 -4.424 4.666 1.506 1.00 1.49 C ATOM 0 H VAL A 21 -7.689 2.770 2.859 1.00 0.36 H new ATOM 0 HA VAL A 21 -5.501 2.297 1.026 1.00 0.29 H new ATOM 0 HB VAL A 21 -6.578 4.441 1.406 1.00 0.43 H new ATOM 0 HG11 VAL A 21 -5.986 5.848 3.347 1.00 1.37 H new ATOM 0 HG12 VAL A 21 -7.010 4.458 3.777 1.00 1.37 H new ATOM 0 HG13 VAL A 21 -5.268 4.424 4.135 1.00 1.37 H new ATOM 0 HG21 VAL A 21 -4.429 5.756 1.528 1.00 1.49 H new ATOM 0 HG22 VAL A 21 -3.605 4.294 2.121 1.00 1.49 H new ATOM 0 HG23 VAL A 21 -4.291 4.324 0.480 1.00 1.49 H new ATOM 289 N CYS A 22 -3.607 1.549 2.454 1.00 0.29 N ATOM 290 CA CYS A 22 -2.533 1.019 3.281 1.00 0.34 C ATOM 291 C CYS A 22 -1.824 2.176 3.992 1.00 0.50 C ATOM 292 O CYS A 22 -0.932 2.812 3.423 1.00 0.63 O ATOM 293 CB CYS A 22 -1.579 0.162 2.441 1.00 0.36 C ATOM 294 SG CYS A 22 -0.537 -0.958 3.412 1.00 0.41 S ATOM 0 H CYS A 22 -3.399 1.569 1.456 1.00 0.29 H new ATOM 0 HA CYS A 22 -2.941 0.360 4.048 1.00 0.34 H new ATOM 0 HB2 CYS A 22 -2.164 -0.426 1.734 1.00 0.36 H new ATOM 0 HB3 CYS A 22 -0.938 0.820 1.855 1.00 0.36 H new ATOM 299 N GLY A 23 -2.283 2.488 5.209 1.00 0.63 N ATOM 300 CA GLY A 23 -1.752 3.557 6.050 1.00 0.89 C ATOM 301 C GLY A 23 -0.243 3.421 6.294 1.00 0.75 C ATOM 302 O GLY A 23 0.315 2.331 6.196 1.00 0.72 O ATOM 0 H GLY A 23 -3.057 1.987 5.645 1.00 0.63 H new ATOM 0 HA2 GLY A 23 -1.955 4.519 5.580 1.00 0.89 H new ATOM 0 HA3 GLY A 23 -2.273 3.554 7.007 1.00 0.89 H new ATOM 306 N GLN A 24 0.431 4.530 6.618 1.00 0.72 N ATOM 307 CA GLN A 24 1.864 4.538 6.903 1.00 0.54 C ATOM 308 C GLN A 24 2.266 3.492 7.956 1.00 0.36 C ATOM 309 O GLN A 24 1.446 3.071 8.766 1.00 0.54 O ATOM 310 CB GLN A 24 2.310 5.936 7.352 1.00 0.67 C ATOM 311 CG GLN A 24 2.436 6.928 6.184 1.00 1.58 C ATOM 312 CD GLN A 24 3.784 7.640 6.213 1.00 2.39 C ATOM 313 OE1 GLN A 24 3.877 8.801 6.591 1.00 2.89 O ATOM 314 NE2 GLN A 24 4.846 6.937 5.825 1.00 3.81 N ATOM 0 H GLN A 24 -0.007 5.449 6.689 1.00 0.72 H new ATOM 0 HA GLN A 24 2.372 4.271 5.976 1.00 0.54 H new ATOM 0 HB2 GLN A 24 1.595 6.325 8.077 1.00 0.67 H new ATOM 0 HB3 GLN A 24 3.270 5.859 7.862 1.00 0.67 H new ATOM 0 HG2 GLN A 24 2.321 6.398 5.238 1.00 1.58 H new ATOM 0 HG3 GLN A 24 1.632 7.662 6.238 1.00 1.58 H new ATOM 0 HE21 GLN A 24 4.733 5.972 5.516 1.00 3.81 H new ATOM 0 HE22 GLN A 24 5.772 7.364 5.837 1.00 3.81 H new ATOM 323 N GLY A 25 3.533 3.057 7.930 1.00 0.31 N ATOM 324 CA GLY A 25 4.063 2.020 8.821 1.00 0.48 C ATOM 325 C GLY A 25 3.725 0.594 8.364 1.00 0.52 C ATOM 326 O GLY A 25 4.087 -0.382 9.014 1.00 0.76 O ATOM 0 H GLY A 25 4.228 3.422 7.279 1.00 0.31 H new ATOM 0 HA2 GLY A 25 5.146 2.126 8.886 1.00 0.48 H new ATOM 0 HA3 GLY A 25 3.667 2.176 9.824 1.00 0.48 H new ATOM 330 N ASN A 26 3.038 0.499 7.231 1.00 0.41 N ATOM 331 CA ASN A 26 2.555 -0.643 6.484 1.00 0.36 C ATOM 332 C ASN A 26 2.859 -0.419 4.999 1.00 0.28 C ATOM 333 O ASN A 26 2.990 0.737 4.594 1.00 0.57 O ATOM 334 CB ASN A 26 1.024 -0.753 6.648 1.00 0.50 C ATOM 335 CG ASN A 26 0.500 -0.634 8.081 1.00 0.75 C ATOM 336 OD1 ASN A 26 0.030 -1.636 8.612 1.00 2.12 O ATOM 337 ND2 ASN A 26 0.592 0.481 8.780 1.00 2.16 N ATOM 0 H ASN A 26 2.771 1.357 6.749 1.00 0.41 H new ATOM 0 HA ASN A 26 3.038 -1.550 6.848 1.00 0.36 H new ATOM 0 HB2 ASN A 26 0.556 0.024 6.044 1.00 0.50 H new ATOM 0 HB3 ASN A 26 0.701 -1.711 6.241 1.00 0.50 H new ATOM 0 HD21 ASN A 26 0.275 0.503 9.749 1.00 2.16 H new ATOM 0 HD22 ASN A 26 0.981 1.321 8.351 1.00 2.16 H new ATOM 344 N LYS A 27 2.944 -1.489 4.193 1.00 0.29 N ATOM 345 CA LYS A 27 3.115 -1.453 2.750 1.00 0.46 C ATOM 346 C LYS A 27 2.235 -2.513 2.076 1.00 0.31 C ATOM 347 O LYS A 27 1.921 -3.545 2.668 1.00 0.28 O ATOM 348 CB LYS A 27 4.595 -1.642 2.401 1.00 0.91 C ATOM 349 CG LYS A 27 5.145 -3.068 2.582 1.00 1.09 C ATOM 350 CD LYS A 27 6.293 -3.121 3.598 1.00 1.27 C ATOM 351 CE LYS A 27 7.093 -4.427 3.500 1.00 1.01 C ATOM 352 NZ LYS A 27 6.279 -5.614 3.798 1.00 2.57 N ATOM 0 H LYS A 27 2.892 -2.441 4.555 1.00 0.29 H new ATOM 0 HA LYS A 27 2.797 -0.481 2.373 1.00 0.46 H new ATOM 0 HB2 LYS A 27 4.746 -1.343 1.364 1.00 0.91 H new ATOM 0 HB3 LYS A 27 5.185 -0.964 3.018 1.00 0.91 H new ATOM 0 HG2 LYS A 27 4.341 -3.727 2.910 1.00 1.09 H new ATOM 0 HG3 LYS A 27 5.495 -3.446 1.621 1.00 1.09 H new ATOM 0 HD2 LYS A 27 6.960 -2.275 3.434 1.00 1.27 H new ATOM 0 HD3 LYS A 27 5.890 -3.019 4.605 1.00 1.27 H new ATOM 0 HE2 LYS A 27 7.509 -4.519 2.497 1.00 1.01 H new ATOM 0 HE3 LYS A 27 7.935 -4.386 4.191 1.00 1.01 H new ATOM 0 HZ1 LYS A 27 6.863 -6.469 3.701 1.00 2.57 H new ATOM 0 HZ2 LYS A 27 5.916 -5.551 4.771 1.00 2.57 H new ATOM 0 HZ3 LYS A 27 5.481 -5.663 3.133 1.00 2.57 H new ATOM 366 N CYS A 28 1.876 -2.274 0.820 1.00 0.32 N ATOM 367 CA CYS A 28 1.101 -3.164 -0.019 1.00 0.24 C ATOM 368 C CYS A 28 2.054 -3.995 -0.864 1.00 0.27 C ATOM 369 O CYS A 28 2.961 -3.442 -1.491 1.00 0.43 O ATOM 370 CB CYS A 28 0.155 -2.357 -0.906 1.00 0.36 C ATOM 371 SG CYS A 28 -0.961 -3.377 -1.899 1.00 0.40 S ATOM 0 H CYS A 28 2.133 -1.411 0.341 1.00 0.32 H new ATOM 0 HA CYS A 28 0.498 -3.828 0.600 1.00 0.24 H new ATOM 0 HB2 CYS A 28 -0.438 -1.691 -0.278 1.00 0.36 H new ATOM 0 HB3 CYS A 28 0.745 -1.726 -1.571 1.00 0.36 H new ATOM 376 N ILE A 29 1.885 -5.318 -0.851 1.00 0.23 N ATOM 377 CA ILE A 29 2.601 -6.200 -1.762 1.00 0.31 C ATOM 378 C ILE A 29 1.604 -6.557 -2.864 1.00 0.32 C ATOM 379 O ILE A 29 0.572 -7.174 -2.588 1.00 0.38 O ATOM 380 CB ILE A 29 3.190 -7.411 -1.011 1.00 0.46 C ATOM 381 CG1 ILE A 29 4.027 -6.993 0.217 1.00 0.56 C ATOM 382 CG2 ILE A 29 3.996 -8.343 -1.926 1.00 0.74 C ATOM 383 CD1 ILE A 29 5.358 -6.320 -0.137 1.00 1.44 C ATOM 0 H ILE A 29 1.253 -5.801 -0.213 1.00 0.23 H new ATOM 0 HA ILE A 29 3.474 -5.726 -2.211 1.00 0.31 H new ATOM 0 HB ILE A 29 2.330 -7.974 -0.650 1.00 0.46 H new ATOM 0 HG12 ILE A 29 3.438 -6.311 0.830 1.00 0.56 H new ATOM 0 HG13 ILE A 29 4.228 -7.875 0.825 1.00 0.56 H new ATOM 0 HG21 ILE A 29 4.386 -9.177 -1.343 1.00 0.74 H new ATOM 0 HG22 ILE A 29 3.350 -8.724 -2.717 1.00 0.74 H new ATOM 0 HG23 ILE A 29 4.825 -7.791 -2.369 1.00 0.74 H new ATOM 0 HD11 ILE A 29 5.887 -6.056 0.779 1.00 1.44 H new ATOM 0 HD12 ILE A 29 5.968 -7.007 -0.724 1.00 1.44 H new ATOM 0 HD13 ILE A 29 5.166 -5.418 -0.718 1.00 1.44 H new ATOM 395 N LEU A 30 1.896 -6.112 -4.089 1.00 0.38 N ATOM 396 CA LEU A 30 1.164 -6.479 -5.285 1.00 0.42 C ATOM 397 C LEU A 30 1.310 -7.979 -5.519 1.00 0.51 C ATOM 398 O LEU A 30 2.364 -8.561 -5.264 1.00 1.19 O ATOM 399 CB LEU A 30 1.652 -5.661 -6.496 1.00 0.52 C ATOM 400 CG LEU A 30 0.670 -4.545 -6.882 1.00 0.62 C ATOM 401 CD1 LEU A 30 0.561 -3.459 -5.808 1.00 1.95 C ATOM 402 CD2 LEU A 30 1.135 -3.905 -8.193 1.00 2.07 C ATOM 0 H LEU A 30 2.668 -5.471 -4.272 1.00 0.38 H new ATOM 0 HA LEU A 30 0.107 -6.249 -5.153 1.00 0.42 H new ATOM 0 HB2 LEU A 30 2.624 -5.223 -6.268 1.00 0.52 H new ATOM 0 HB3 LEU A 30 1.794 -6.327 -7.347 1.00 0.52 H new ATOM 0 HG LEU A 30 -0.316 -4.998 -6.991 1.00 0.62 H new ATOM 0 HD11 LEU A 30 -0.146 -2.696 -6.133 1.00 1.95 H new ATOM 0 HD12 LEU A 30 0.213 -3.903 -4.876 1.00 1.95 H new ATOM 0 HD13 LEU A 30 1.539 -3.004 -5.650 1.00 1.95 H new ATOM 0 HD21 LEU A 30 0.444 -3.111 -8.476 1.00 2.07 H new ATOM 0 HD22 LEU A 30 2.133 -3.487 -8.060 1.00 2.07 H new ATOM 0 HD23 LEU A 30 1.160 -4.661 -8.978 1.00 2.07 H new ATOM 488 N ASN A 37 -3.386 -8.609 -3.972 1.00 0.62 N ATOM 489 CA ASN A 37 -2.927 -7.429 -3.238 1.00 0.43 C ATOM 490 C ASN A 37 -3.047 -7.660 -1.726 1.00 0.38 C ATOM 491 O ASN A 37 -4.112 -8.083 -1.285 1.00 0.52 O ATOM 492 CB ASN A 37 -3.772 -6.200 -3.655 1.00 0.50 C ATOM 493 CG ASN A 37 -2.962 -5.078 -4.298 1.00 0.98 C ATOM 494 OD1 ASN A 37 -1.741 -5.090 -4.272 1.00 2.52 O ATOM 495 ND2 ASN A 37 -3.615 -4.094 -4.906 1.00 1.07 N ATOM 0 HA ASN A 37 -1.879 -7.247 -3.478 1.00 0.43 H new ATOM 0 HB2 ASN A 37 -4.544 -6.523 -4.354 1.00 0.50 H new ATOM 0 HB3 ASN A 37 -4.282 -5.808 -2.775 1.00 0.50 H new ATOM 0 HD21 ASN A 37 -3.097 -3.340 -5.356 1.00 1.07 H new ATOM 0 HD22 ASN A 37 -4.635 -4.093 -4.923 1.00 1.07 H new ATOM 502 N GLN A 38 -1.983 -7.401 -0.949 1.00 0.29 N ATOM 503 CA GLN A 38 -1.999 -7.554 0.511 1.00 0.29 C ATOM 504 C GLN A 38 -1.336 -6.369 1.217 1.00 0.27 C ATOM 505 O GLN A 38 -0.182 -6.069 0.912 1.00 0.36 O ATOM 506 CB GLN A 38 -1.338 -8.879 0.913 1.00 0.37 C ATOM 507 CG GLN A 38 0.045 -9.115 0.308 1.00 1.43 C ATOM 508 CD GLN A 38 0.855 -10.150 1.085 1.00 1.89 C ATOM 509 OE1 GLN A 38 2.095 -9.815 1.434 1.00 1.84 O flip ATOM 510 NE2 GLN A 38 0.377 -11.237 1.387 1.00 3.48 N flip ATOM 0 H GLN A 38 -1.088 -7.080 -1.318 1.00 0.29 H new ATOM 0 HA GLN A 38 -3.040 -7.572 0.834 1.00 0.29 H new ATOM 0 HB2 GLN A 38 -1.254 -8.912 1.999 1.00 0.37 H new ATOM 0 HB3 GLN A 38 -1.993 -9.699 0.619 1.00 0.37 H new ATOM 0 HG2 GLN A 38 -0.066 -9.446 -0.725 1.00 1.43 H new ATOM 0 HG3 GLN A 38 0.593 -8.173 0.284 1.00 1.43 H new ATOM 0 HE21 GLN A 38 -0.576 -11.470 1.108 1.00 3.48 H new ATOM 0 HE22 GLN A 38 0.932 -11.908 1.918 1.00 3.48 H new ATOM 519 N CYS A 39 -2.016 -5.685 2.151 1.00 0.26 N ATOM 520 CA CYS A 39 -1.395 -4.595 2.911 1.00 0.24 C ATOM 521 C CYS A 39 -0.820 -5.154 4.208 1.00 0.25 C ATOM 522 O CYS A 39 -1.556 -5.429 5.152 1.00 0.33 O ATOM 523 CB CYS A 39 -2.390 -3.466 3.193 1.00 0.28 C ATOM 524 SG CYS A 39 -1.876 -2.218 4.397 1.00 0.29 S ATOM 0 H CYS A 39 -2.989 -5.868 2.395 1.00 0.26 H new ATOM 0 HA CYS A 39 -0.591 -4.165 2.314 1.00 0.24 H new ATOM 0 HB2 CYS A 39 -2.609 -2.962 2.252 1.00 0.28 H new ATOM 0 HB3 CYS A 39 -3.322 -3.912 3.541 1.00 0.28 H new ATOM 529 N VAL A 40 0.499 -5.358 4.246 1.00 0.28 N ATOM 530 CA VAL A 40 1.194 -5.924 5.395 1.00 0.34 C ATOM 531 C VAL A 40 1.926 -4.809 6.133 1.00 0.36 C ATOM 532 O VAL A 40 2.223 -3.776 5.542 1.00 0.51 O ATOM 533 CB VAL A 40 2.147 -7.050 4.957 1.00 0.46 C ATOM 534 CG1 VAL A 40 1.450 -8.001 3.984 1.00 0.58 C ATOM 535 CG2 VAL A 40 3.447 -6.551 4.316 1.00 0.50 C ATOM 0 H VAL A 40 1.118 -5.131 3.468 1.00 0.28 H new ATOM 0 HA VAL A 40 0.473 -6.374 6.077 1.00 0.34 H new ATOM 0 HB VAL A 40 2.418 -7.569 5.876 1.00 0.46 H new ATOM 0 HG11 VAL A 40 2.142 -8.789 3.687 1.00 0.58 H new ATOM 0 HG12 VAL A 40 0.581 -8.445 4.469 1.00 0.58 H new ATOM 0 HG13 VAL A 40 1.130 -7.448 3.101 1.00 0.58 H new ATOM 0 HG21 VAL A 40 4.065 -7.404 4.035 1.00 0.50 H new ATOM 0 HG22 VAL A 40 3.213 -5.964 3.428 1.00 0.50 H new ATOM 0 HG23 VAL A 40 3.989 -5.930 5.029 1.00 0.50 H new ATOM 545 N THR A 41 2.254 -5.003 7.411 1.00 0.39 N ATOM 546 CA THR A 41 2.941 -3.953 8.151 1.00 0.45 C ATOM 547 C THR A 41 4.398 -3.794 7.671 1.00 0.53 C ATOM 548 O THR A 41 4.891 -4.557 6.831 1.00 0.80 O ATOM 549 CB THR A 41 2.773 -4.136 9.669 1.00 0.59 C ATOM 550 OG1 THR A 41 2.572 -2.878 10.274 1.00 1.96 O ATOM 551 CG2 THR A 41 3.980 -4.770 10.348 1.00 1.74 C ATOM 0 H THR A 41 2.061 -5.853 7.940 1.00 0.39 H new ATOM 0 HA THR A 41 2.468 -2.995 7.933 1.00 0.45 H new ATOM 0 HB THR A 41 1.921 -4.804 9.795 1.00 0.59 H new ATOM 0 HG1 THR A 41 1.792 -2.442 9.871 1.00 1.96 H new ATOM 0 HG21 THR A 41 3.787 -4.867 11.416 1.00 1.74 H new ATOM 0 HG22 THR A 41 4.161 -5.756 9.921 1.00 1.74 H new ATOM 0 HG23 THR A 41 4.857 -4.141 10.193 1.00 1.74 H new ATOM 559 N GLY A 42 5.094 -2.804 8.226 1.00 0.49 N ATOM 560 CA GLY A 42 6.468 -2.471 7.901 1.00 0.68 C ATOM 561 C GLY A 42 6.462 -1.193 7.076 1.00 0.83 C ATOM 562 O GLY A 42 5.716 -1.089 6.103 1.00 2.13 O ATOM 0 H GLY A 42 4.697 -2.193 8.940 1.00 0.49 H new ATOM 0 HA2 GLY A 42 7.052 -2.334 8.811 1.00 0.68 H new ATOM 0 HA3 GLY A 42 6.934 -3.282 7.342 1.00 0.68 H new ATOM 566 N GLU A 43 7.275 -0.214 7.473 1.00 0.89 N ATOM 567 CA GLU A 43 7.420 1.014 6.716 1.00 0.79 C ATOM 568 C GLU A 43 7.823 0.669 5.275 1.00 0.78 C ATOM 569 O GLU A 43 8.696 -0.172 5.057 1.00 1.15 O ATOM 570 CB GLU A 43 8.449 1.913 7.417 1.00 0.98 C ATOM 571 CG GLU A 43 8.494 3.333 6.846 1.00 1.68 C ATOM 572 CD GLU A 43 9.529 4.169 7.587 1.00 2.24 C ATOM 573 OE1 GLU A 43 9.196 4.599 8.711 1.00 2.87 O ATOM 574 OE2 GLU A 43 10.632 4.340 7.026 1.00 2.95 O ATOM 0 H GLU A 43 7.843 -0.255 8.320 1.00 0.89 H new ATOM 0 HA GLU A 43 6.480 1.563 6.671 1.00 0.79 H new ATOM 0 HB2 GLU A 43 8.215 1.963 8.480 1.00 0.98 H new ATOM 0 HB3 GLU A 43 9.437 1.461 7.329 1.00 0.98 H new ATOM 0 HG2 GLU A 43 8.738 3.298 5.784 1.00 1.68 H new ATOM 0 HG3 GLU A 43 7.512 3.798 6.932 1.00 1.68 H new ATOM 581 N GLY A 44 7.144 1.282 4.305 1.00 0.64 N ATOM 582 CA GLY A 44 7.402 1.131 2.882 1.00 0.68 C ATOM 583 C GLY A 44 7.606 2.509 2.267 1.00 0.68 C ATOM 584 O GLY A 44 7.884 3.471 2.983 1.00 1.03 O ATOM 0 H GLY A 44 6.372 1.919 4.501 1.00 0.64 H new ATOM 0 HA2 GLY A 44 8.286 0.513 2.723 1.00 0.68 H new ATOM 0 HA3 GLY A 44 6.567 0.623 2.400 1.00 0.68 H new ATOM 588 N THR A 45 7.430 2.613 0.949 1.00 0.53 N ATOM 589 CA THR A 45 7.659 3.846 0.204 1.00 0.53 C ATOM 590 C THR A 45 6.322 4.415 -0.303 1.00 0.42 C ATOM 591 O THR A 45 5.436 3.644 -0.663 1.00 0.42 O ATOM 592 CB THR A 45 8.705 3.548 -0.892 1.00 0.68 C ATOM 593 OG1 THR A 45 9.991 3.828 -0.372 1.00 1.54 O ATOM 594 CG2 THR A 45 8.526 4.290 -2.220 1.00 1.21 C ATOM 0 H THR A 45 7.122 1.835 0.366 1.00 0.53 H new ATOM 0 HA THR A 45 8.071 4.638 0.830 1.00 0.53 H new ATOM 0 HB THR A 45 8.568 2.497 -1.145 1.00 0.68 H new ATOM 0 HG1 THR A 45 10.668 3.642 -1.056 1.00 1.54 H new ATOM 0 HG21 THR A 45 9.319 3.999 -2.909 1.00 1.21 H new ATOM 0 HG22 THR A 45 7.558 4.035 -2.652 1.00 1.21 H new ATOM 0 HG23 THR A 45 8.573 5.365 -2.045 1.00 1.21 H new ATOM 602 N PRO A 46 6.134 5.747 -0.311 1.00 0.48 N ATOM 603 CA PRO A 46 4.932 6.362 -0.854 1.00 0.53 C ATOM 604 C PRO A 46 4.919 6.268 -2.378 1.00 0.54 C ATOM 605 O PRO A 46 5.949 6.457 -3.021 1.00 0.66 O ATOM 606 CB PRO A 46 4.930 7.807 -0.351 1.00 0.70 C ATOM 607 CG PRO A 46 6.396 8.111 -0.036 1.00 0.73 C ATOM 608 CD PRO A 46 7.032 6.749 0.244 1.00 0.62 C ATOM 0 HA PRO A 46 4.027 5.851 -0.525 1.00 0.53 H new ATOM 0 HB2 PRO A 46 4.538 8.488 -1.106 1.00 0.70 H new ATOM 0 HB3 PRO A 46 4.304 7.917 0.534 1.00 0.70 H new ATOM 0 HG2 PRO A 46 6.884 8.610 -0.873 1.00 0.73 H new ATOM 0 HG3 PRO A 46 6.485 8.773 0.825 1.00 0.73 H new ATOM 0 HD2 PRO A 46 8.019 6.681 -0.214 1.00 0.62 H new ATOM 0 HD3 PRO A 46 7.167 6.597 1.315 1.00 0.62 H new ATOM 616 N LYS A 47 3.748 5.971 -2.950 1.00 0.53 N ATOM 617 CA LYS A 47 3.585 5.866 -4.391 1.00 0.60 C ATOM 618 C LYS A 47 4.047 7.149 -5.093 1.00 0.82 C ATOM 619 O LYS A 47 3.487 8.211 -4.817 1.00 0.96 O ATOM 620 CB LYS A 47 2.136 5.473 -4.734 1.00 0.63 C ATOM 621 CG LYS A 47 1.865 5.523 -6.246 1.00 0.88 C ATOM 622 CD LYS A 47 0.595 4.740 -6.606 1.00 0.66 C ATOM 623 CE LYS A 47 0.203 4.949 -8.080 1.00 1.21 C ATOM 624 NZ LYS A 47 -0.852 5.971 -8.247 1.00 2.38 N ATOM 0 H LYS A 47 2.892 5.798 -2.423 1.00 0.53 H new ATOM 0 HA LYS A 47 4.227 5.071 -4.769 1.00 0.60 H new ATOM 0 HB2 LYS A 47 1.936 4.467 -4.364 1.00 0.63 H new ATOM 0 HB3 LYS A 47 1.448 6.144 -4.221 1.00 0.63 H new ATOM 0 HG2 LYS A 47 1.760 6.560 -6.566 1.00 0.88 H new ATOM 0 HG3 LYS A 47 2.717 5.108 -6.785 1.00 0.88 H new ATOM 0 HD2 LYS A 47 0.755 3.678 -6.418 1.00 0.66 H new ATOM 0 HD3 LYS A 47 -0.225 5.058 -5.962 1.00 0.66 H new ATOM 0 HE2 LYS A 47 1.085 5.246 -8.648 1.00 1.21 H new ATOM 0 HE3 LYS A 47 -0.142 4.003 -8.498 1.00 1.21 H new ATOM 0 HZ1 LYS A 47 -1.079 6.073 -9.257 1.00 2.38 H new ATOM 0 HZ2 LYS A 47 -1.704 5.678 -7.728 1.00 2.38 H new ATOM 0 HZ3 LYS A 47 -0.515 6.882 -7.874 1.00 2.38 H new