USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 332 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 VAL N :NH3+ 168:sc= -0.456 (180deg=-1.01) USER MOD Single : A 2 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= -1.74 K(o=-1.7,f=-1.2) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= 0.0322 USER MOD Single : A 11 LYS NZ :NH3+ -160:sc= -0.111 (180deg=-0.624) USER MOD Single : A 12 THR OG1 : rot -59:sc= 0.609 USER MOD Single : A 13 LYS NZ :NH3+ 170:sc= -0.0348 (180deg=-0.111) USER MOD Single : A 15 SER OG : rot 30:sc= 1.19 USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=-0.14) USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 GLN : amide:sc= -0.0807 K(o=-0.081,f=-1.9!) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 103:sc= 1.09 USER MOD Single : A 31 ASN : amide:sc= -0.968 K(o=-0.97,f=-3.3!) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 39 SER OG : rot -69:sc= 0.734 USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -25.961 15.089 10.897 1.00 0.00 N ATOM 2 CA VAL A 1 -25.531 15.906 9.781 1.00 0.00 C ATOM 3 C VAL A 1 -24.398 15.209 9.040 1.00 0.00 C ATOM 4 O VAL A 1 -24.529 14.052 8.650 1.00 0.00 O ATOM 5 CB VAL A 1 -25.083 17.272 10.293 1.00 0.00 C ATOM 6 CG1 VAL A 1 -24.421 17.111 11.659 1.00 0.00 C ATOM 7 CG2 VAL A 1 -24.085 17.880 9.312 1.00 0.00 C ATOM 0 H1 VAL A 1 -26.584 15.646 11.516 1.00 0.00 H new ATOM 0 H2 VAL A 1 -26.478 14.260 10.541 1.00 0.00 H new ATOM 0 H3 VAL A 1 -25.130 14.773 11.437 1.00 0.00 H new ATOM 0 HA VAL A 1 -26.360 16.048 9.088 1.00 0.00 H new ATOM 0 HB VAL A 1 -25.949 17.928 10.384 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -24.101 18.086 12.025 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -25.134 16.676 12.360 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -23.555 16.455 11.569 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -23.764 18.856 9.677 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -23.219 17.224 9.221 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -24.558 17.995 8.336 1.00 0.00 H new ATOM 17 N ASN A 2 -23.288 15.922 8.850 1.00 0.00 N ATOM 18 CA ASN A 2 -22.131 15.377 8.148 1.00 0.00 C ATOM 19 C ASN A 2 -22.544 14.645 6.873 1.00 0.00 C ATOM 20 O ASN A 2 -22.024 13.574 6.566 1.00 0.00 O ATOM 21 CB ASN A 2 -21.353 14.428 9.065 1.00 0.00 C ATOM 22 CG ASN A 2 -20.370 15.155 9.965 1.00 0.00 C ATOM 23 OD1 ASN A 2 -19.241 15.447 9.569 1.00 0.00 O ATOM 24 ND2 ASN A 2 -20.796 15.449 11.188 1.00 0.00 N ATOM 0 H ASN A 2 -23.168 16.881 9.175 1.00 0.00 H new ATOM 0 HA ASN A 2 -21.491 16.213 7.866 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -22.056 13.867 9.681 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -20.813 13.703 8.456 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -20.180 15.935 11.840 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -21.739 15.189 11.476 1.00 0.00 H new ATOM 31 N TYR A 3 -23.483 15.229 6.133 1.00 0.00 N ATOM 32 CA TYR A 3 -23.967 14.621 4.893 1.00 0.00 C ATOM 33 C TYR A 3 -22.999 14.906 3.743 1.00 0.00 C ATOM 34 O TYR A 3 -22.934 16.030 3.245 1.00 0.00 O ATOM 35 CB TYR A 3 -25.353 15.169 4.535 1.00 0.00 C ATOM 36 CG TYR A 3 -26.493 14.314 5.043 1.00 0.00 C ATOM 37 CD1 TYR A 3 -26.623 12.985 4.656 1.00 0.00 C ATOM 38 CD2 TYR A 3 -27.431 14.832 5.926 1.00 0.00 C ATOM 39 CE1 TYR A 3 -27.656 12.202 5.135 1.00 0.00 C ATOM 40 CE2 TYR A 3 -28.463 14.055 6.410 1.00 0.00 C ATOM 41 CZ TYR A 3 -28.572 12.743 6.012 1.00 0.00 C ATOM 42 OH TYR A 3 -29.597 11.966 6.493 1.00 0.00 O ATOM 0 H TYR A 3 -23.923 16.119 6.368 1.00 0.00 H new ATOM 0 HA TYR A 3 -24.033 13.544 5.048 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -25.454 16.174 4.944 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -25.431 15.257 3.451 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -25.906 12.558 3.971 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -27.351 15.862 6.240 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -27.745 11.172 4.824 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -29.182 14.475 7.098 1.00 0.00 H new ATOM 0 HH TYR A 3 -30.153 12.497 7.100 1.00 0.00 H new ATOM 52 N GLY A 4 -22.247 13.893 3.319 1.00 0.00 N ATOM 53 CA GLY A 4 -21.306 14.081 2.227 1.00 0.00 C ATOM 54 C GLY A 4 -20.895 12.775 1.579 1.00 0.00 C ATOM 55 O GLY A 4 -21.286 12.489 0.447 1.00 0.00 O ATOM 0 H GLY A 4 -22.272 12.951 3.709 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -21.754 14.730 1.475 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -20.419 14.591 2.601 1.00 0.00 H new ATOM 59 N ASN A 5 -20.107 11.982 2.295 1.00 0.00 N ATOM 60 CA ASN A 5 -19.641 10.700 1.777 1.00 0.00 C ATOM 61 C ASN A 5 -19.128 9.808 2.904 1.00 0.00 C ATOM 62 O ASN A 5 -18.240 8.982 2.697 1.00 0.00 O ATOM 63 CB ASN A 5 -18.533 10.917 0.743 1.00 0.00 C ATOM 64 CG ASN A 5 -19.082 11.151 -0.650 1.00 0.00 C ATOM 65 OD1 ASN A 5 -19.467 10.211 -1.343 1.00 0.00 O ATOM 66 ND2 ASN A 5 -19.120 12.411 -1.069 1.00 0.00 N ATOM 0 H ASN A 5 -19.777 12.203 3.235 1.00 0.00 H new ATOM 0 HA ASN A 5 -20.486 10.203 1.300 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -17.925 11.772 1.040 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -17.876 10.047 0.730 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -19.479 12.629 -1.999 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -18.790 13.161 -0.461 1.00 0.00 H new ATOM 73 N GLY A 6 -19.693 9.983 4.097 1.00 0.00 N ATOM 74 CA GLY A 6 -19.286 9.185 5.249 1.00 0.00 C ATOM 75 C GLY A 6 -20.445 8.433 5.882 1.00 0.00 C ATOM 76 O GLY A 6 -20.233 7.511 6.667 1.00 0.00 O ATOM 0 H GLY A 6 -20.427 10.664 4.289 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -18.522 8.472 4.940 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -18.831 9.837 5.995 1.00 0.00 H new ATOM 80 N VAL A 7 -21.671 8.820 5.536 1.00 0.00 N ATOM 81 CA VAL A 7 -22.858 8.166 6.074 1.00 0.00 C ATOM 82 C VAL A 7 -23.253 6.977 5.203 1.00 0.00 C ATOM 83 O VAL A 7 -23.773 5.979 5.699 1.00 0.00 O ATOM 84 CB VAL A 7 -24.053 9.141 6.168 1.00 0.00 C ATOM 85 CG1 VAL A 7 -23.838 10.142 7.294 1.00 0.00 C ATOM 86 CG2 VAL A 7 -24.268 9.851 4.840 1.00 0.00 C ATOM 0 H VAL A 7 -21.866 9.582 4.887 1.00 0.00 H new ATOM 0 HA VAL A 7 -22.609 7.823 7.078 1.00 0.00 H new ATOM 0 HB VAL A 7 -24.952 8.567 6.393 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -24.690 10.821 7.345 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -23.741 9.610 8.240 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -22.930 10.714 7.104 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -25.114 10.534 4.925 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -23.372 10.414 4.579 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -24.473 9.115 4.063 1.00 0.00 H new ATOM 96 N SER A 8 -22.990 7.091 3.903 1.00 0.00 N ATOM 97 CA SER A 8 -23.304 6.026 2.950 1.00 0.00 C ATOM 98 C SER A 8 -22.033 5.293 2.527 1.00 0.00 C ATOM 99 O SER A 8 -21.389 5.663 1.545 1.00 0.00 O ATOM 100 CB SER A 8 -23.994 6.614 1.721 1.00 0.00 C ATOM 101 OG SER A 8 -24.263 5.612 0.756 1.00 0.00 O ATOM 0 H SER A 8 -22.558 7.914 3.483 1.00 0.00 H new ATOM 0 HA SER A 8 -23.973 5.315 3.434 1.00 0.00 H new ATOM 0 HB2 SER A 8 -24.926 7.095 2.019 1.00 0.00 H new ATOM 0 HB3 SER A 8 -23.363 7.386 1.281 1.00 0.00 H new ATOM 0 HG SER A 8 -24.706 6.015 -0.020 1.00 0.00 H new ATOM 107 N CYS A 9 -21.671 4.258 3.278 1.00 0.00 N ATOM 108 CA CYS A 9 -20.470 3.484 2.981 1.00 0.00 C ATOM 109 C CYS A 9 -20.630 2.674 1.701 1.00 0.00 C ATOM 110 O CYS A 9 -21.604 1.938 1.534 1.00 0.00 O ATOM 111 CB CYS A 9 -20.123 2.557 4.150 1.00 0.00 C ATOM 112 SG CYS A 9 -18.385 2.012 4.169 1.00 0.00 S ATOM 0 H CYS A 9 -22.190 3.936 4.095 1.00 0.00 H new ATOM 0 HA CYS A 9 -19.653 4.190 2.834 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -20.343 3.071 5.086 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -20.768 1.679 4.109 1.00 0.00 H new ATOM 117 N SER A 10 -19.658 2.811 0.803 1.00 0.00 N ATOM 118 CA SER A 10 -19.672 2.091 -0.465 1.00 0.00 C ATOM 119 C SER A 10 -19.778 0.588 -0.244 1.00 0.00 C ATOM 120 O SER A 10 -19.373 0.074 0.798 1.00 0.00 O ATOM 121 CB SER A 10 -18.409 2.406 -1.266 1.00 0.00 C ATOM 122 OG SER A 10 -17.293 2.570 -0.408 1.00 0.00 O ATOM 0 H SER A 10 -18.848 3.417 0.932 1.00 0.00 H new ATOM 0 HA SER A 10 -20.547 2.419 -1.025 1.00 0.00 H new ATOM 0 HB2 SER A 10 -18.213 1.601 -1.974 1.00 0.00 H new ATOM 0 HB3 SER A 10 -18.561 3.314 -1.849 1.00 0.00 H new ATOM 0 HG SER A 10 -16.496 2.769 -0.942 1.00 0.00 H new ATOM 128 N LYS A 11 -20.308 -0.106 -1.250 1.00 0.00 N ATOM 129 CA LYS A 11 -20.487 -1.560 -1.206 1.00 0.00 C ATOM 130 C LYS A 11 -21.080 -2.029 0.127 1.00 0.00 C ATOM 131 O LYS A 11 -21.094 -1.298 1.113 1.00 0.00 O ATOM 132 CB LYS A 11 -19.155 -2.267 -1.444 1.00 0.00 C ATOM 133 CG LYS A 11 -18.454 -1.839 -2.722 1.00 0.00 C ATOM 134 CD LYS A 11 -16.959 -1.671 -2.505 1.00 0.00 C ATOM 135 CE LYS A 11 -16.239 -3.012 -2.513 1.00 0.00 C ATOM 136 NZ LYS A 11 -16.365 -3.719 -1.209 1.00 0.00 N ATOM 0 H LYS A 11 -20.626 0.322 -2.119 1.00 0.00 H new ATOM 0 HA LYS A 11 -21.190 -1.818 -1.998 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -18.496 -2.075 -0.597 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -19.326 -3.343 -1.477 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -18.629 -2.581 -3.501 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -18.880 -0.900 -3.075 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -16.547 -1.031 -3.285 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -16.783 -1.168 -1.554 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -16.647 -3.638 -3.306 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -15.185 -2.856 -2.741 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -15.613 -4.433 -1.127 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -16.277 -3.033 -0.432 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -17.293 -4.186 -1.155 1.00 0.00 H new ATOM 150 N THR A 12 -21.590 -3.258 0.137 1.00 0.00 N ATOM 151 CA THR A 12 -22.190 -3.822 1.339 1.00 0.00 C ATOM 152 C THR A 12 -21.149 -4.559 2.180 1.00 0.00 C ATOM 153 O THR A 12 -21.290 -5.752 2.454 1.00 0.00 O ATOM 154 CB THR A 12 -23.342 -4.758 0.973 1.00 0.00 C ATOM 155 OG1 THR A 12 -23.906 -5.337 2.136 1.00 0.00 O ATOM 156 CG2 THR A 12 -22.933 -5.884 0.046 1.00 0.00 C ATOM 0 H THR A 12 -21.599 -3.879 -0.672 1.00 0.00 H new ATOM 0 HA THR A 12 -22.585 -3.000 1.936 1.00 0.00 H new ATOM 0 HB THR A 12 -24.067 -4.132 0.453 1.00 0.00 H new ATOM 0 HG1 THR A 12 -23.215 -5.832 2.623 1.00 0.00 H new ATOM 0 HG21 THR A 12 -23.799 -6.509 -0.172 1.00 0.00 H new ATOM 0 HG22 THR A 12 -22.543 -5.467 -0.883 1.00 0.00 H new ATOM 0 HG23 THR A 12 -22.162 -6.487 0.525 1.00 0.00 H new ATOM 164 N LYS A 13 -20.111 -3.840 2.595 1.00 0.00 N ATOM 165 CA LYS A 13 -19.052 -4.432 3.407 1.00 0.00 C ATOM 166 C LYS A 13 -18.289 -3.362 4.189 1.00 0.00 C ATOM 167 O LYS A 13 -18.660 -3.029 5.314 1.00 0.00 O ATOM 168 CB LYS A 13 -18.076 -5.233 2.536 1.00 0.00 C ATOM 169 CG LYS A 13 -18.318 -6.732 2.566 1.00 0.00 C ATOM 170 CD LYS A 13 -17.233 -7.462 3.348 1.00 0.00 C ATOM 171 CE LYS A 13 -16.138 -7.982 2.430 1.00 0.00 C ATOM 172 NZ LYS A 13 -15.511 -6.889 1.639 1.00 0.00 N ATOM 0 H LYS A 13 -19.980 -2.851 2.384 1.00 0.00 H new ATOM 0 HA LYS A 13 -19.527 -5.108 4.118 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -18.150 -4.883 1.507 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -17.058 -5.032 2.868 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -19.290 -6.935 3.016 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -18.352 -7.116 1.546 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -16.800 -6.788 4.087 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -17.675 -8.294 3.896 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -15.374 -8.484 3.024 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -16.556 -8.727 1.753 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -14.664 -7.252 1.156 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -16.189 -6.539 0.933 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -15.241 -6.111 2.275 1.00 0.00 H new ATOM 186 N CYS A 14 -17.221 -2.824 3.597 1.00 0.00 N ATOM 187 CA CYS A 14 -16.410 -1.802 4.253 1.00 0.00 C ATOM 188 C CYS A 14 -15.528 -2.420 5.332 1.00 0.00 C ATOM 189 O CYS A 14 -15.955 -2.582 6.476 1.00 0.00 O ATOM 190 CB CYS A 14 -17.291 -0.721 4.878 1.00 0.00 C ATOM 191 SG CYS A 14 -18.489 0.032 3.730 1.00 0.00 S ATOM 0 H CYS A 14 -16.899 -3.081 2.664 1.00 0.00 H new ATOM 0 HA CYS A 14 -15.778 -1.347 3.490 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -17.834 -1.153 5.718 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -16.651 0.063 5.282 1.00 0.00 H new ATOM 196 N SER A 15 -14.295 -2.761 4.970 1.00 0.00 N ATOM 197 CA SER A 15 -13.366 -3.359 5.923 1.00 0.00 C ATOM 198 C SER A 15 -11.925 -3.263 5.434 1.00 0.00 C ATOM 199 O SER A 15 -11.032 -2.867 6.181 1.00 0.00 O ATOM 200 CB SER A 15 -13.736 -4.821 6.177 1.00 0.00 C ATOM 201 OG SER A 15 -14.771 -4.928 7.140 1.00 0.00 O ATOM 0 H SER A 15 -13.918 -2.635 4.031 1.00 0.00 H new ATOM 0 HA SER A 15 -13.443 -2.801 6.856 1.00 0.00 H new ATOM 0 HB2 SER A 15 -14.054 -5.286 5.244 1.00 0.00 H new ATOM 0 HB3 SER A 15 -12.857 -5.367 6.521 1.00 0.00 H new ATOM 0 HG SER A 15 -15.346 -4.136 7.092 1.00 0.00 H new ATOM 207 N VAL A 16 -11.695 -3.632 4.179 1.00 0.00 N ATOM 208 CA VAL A 16 -10.353 -3.583 3.621 1.00 0.00 C ATOM 209 C VAL A 16 -10.375 -3.683 2.098 1.00 0.00 C ATOM 210 O VAL A 16 -10.811 -4.689 1.538 1.00 0.00 O ATOM 211 CB VAL A 16 -9.479 -4.709 4.205 1.00 0.00 C ATOM 212 CG1 VAL A 16 -10.073 -6.067 3.873 1.00 0.00 C ATOM 213 CG2 VAL A 16 -8.046 -4.594 3.705 1.00 0.00 C ATOM 0 H VAL A 16 -12.414 -3.965 3.536 1.00 0.00 H new ATOM 0 HA VAL A 16 -9.924 -2.619 3.894 1.00 0.00 H new ATOM 0 HB VAL A 16 -9.459 -4.607 5.290 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -9.444 -6.852 4.293 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -11.075 -6.139 4.297 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -10.128 -6.186 2.791 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -7.447 -5.399 4.130 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -8.033 -4.667 2.618 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -7.631 -3.633 4.009 1.00 0.00 H new ATOM 223 N ASN A 17 -9.908 -2.629 1.432 1.00 0.00 N ATOM 224 CA ASN A 17 -9.873 -2.591 -0.029 1.00 0.00 C ATOM 225 C ASN A 17 -8.605 -3.245 -0.561 1.00 0.00 C ATOM 226 O ASN A 17 -7.600 -3.335 0.143 1.00 0.00 O ATOM 227 CB ASN A 17 -9.964 -1.144 -0.524 1.00 0.00 C ATOM 228 CG ASN A 17 -11.150 -0.409 0.073 1.00 0.00 C ATOM 229 OD1 ASN A 17 -11.087 0.080 1.200 1.00 0.00 O ATOM 230 ND2 ASN A 17 -12.241 -0.338 -0.681 1.00 0.00 N ATOM 0 H ASN A 17 -9.548 -1.788 1.882 1.00 0.00 H new ATOM 0 HA ASN A 17 -10.730 -3.150 -0.403 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -9.045 -0.616 -0.269 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -10.044 -1.138 -1.611 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -13.073 0.137 -0.331 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -12.247 -0.759 -1.610 1.00 0.00 H new ATOM 237 N TRP A 18 -8.653 -3.694 -1.810 1.00 0.00 N ATOM 238 CA TRP A 18 -7.500 -4.335 -2.429 1.00 0.00 C ATOM 239 C TRP A 18 -6.350 -3.340 -2.537 1.00 0.00 C ATOM 240 O TRP A 18 -5.178 -3.709 -2.446 1.00 0.00 O ATOM 241 CB TRP A 18 -7.865 -4.867 -3.821 1.00 0.00 C ATOM 242 CG TRP A 18 -7.390 -6.268 -4.051 1.00 0.00 C ATOM 243 CD1 TRP A 18 -6.103 -6.671 -4.256 1.00 0.00 C ATOM 244 CD2 TRP A 18 -8.192 -7.454 -4.080 1.00 0.00 C ATOM 245 NE1 TRP A 18 -6.054 -8.036 -4.407 1.00 0.00 N ATOM 246 CE2 TRP A 18 -7.325 -8.539 -4.306 1.00 0.00 C ATOM 247 CE3 TRP A 18 -9.561 -7.705 -3.938 1.00 0.00 C ATOM 248 CZ2 TRP A 18 -7.779 -9.852 -4.389 1.00 0.00 C ATOM 249 CZ3 TRP A 18 -10.010 -9.010 -4.022 1.00 0.00 C ATOM 250 CH2 TRP A 18 -9.122 -10.069 -4.246 1.00 0.00 C ATOM 0 H TRP A 18 -9.474 -3.626 -2.411 1.00 0.00 H new ATOM 0 HA TRP A 18 -7.191 -5.174 -1.806 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -8.947 -4.830 -3.946 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -7.434 -4.213 -4.579 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -5.247 -6.013 -4.294 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -5.210 -8.585 -4.568 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -10.254 -6.895 -3.766 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -7.095 -10.670 -4.560 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -11.065 -9.216 -3.913 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -9.505 -11.077 -4.307 1.00 0.00 H new ATOM 261 N GLY A 19 -6.705 -2.069 -2.714 1.00 0.00 N ATOM 262 CA GLY A 19 -5.709 -1.016 -2.827 1.00 0.00 C ATOM 263 C GLY A 19 -4.613 -1.122 -1.783 1.00 0.00 C ATOM 264 O GLY A 19 -3.430 -1.016 -2.106 1.00 0.00 O ATOM 0 H GLY A 19 -7.671 -1.749 -2.781 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -5.262 -1.052 -3.820 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -6.200 -0.047 -2.733 1.00 0.00 H new ATOM 268 N GLN A 20 -5.004 -1.334 -0.530 1.00 0.00 N ATOM 269 CA GLN A 20 -4.034 -1.449 0.555 1.00 0.00 C ATOM 270 C GLN A 20 -3.088 -2.623 0.315 1.00 0.00 C ATOM 271 O GLN A 20 -1.873 -2.494 0.460 1.00 0.00 O ATOM 272 CB GLN A 20 -4.749 -1.618 1.899 1.00 0.00 C ATOM 273 CG GLN A 20 -4.057 -0.904 3.051 1.00 0.00 C ATOM 274 CD GLN A 20 -3.846 -1.800 4.258 1.00 0.00 C ATOM 275 OE1 GLN A 20 -2.942 -2.637 4.276 1.00 0.00 O ATOM 276 NE2 GLN A 20 -4.678 -1.623 5.279 1.00 0.00 N ATOM 0 H GLN A 20 -5.978 -1.429 -0.242 1.00 0.00 H new ATOM 0 HA GLN A 20 -3.447 -0.531 0.581 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -5.768 -1.242 1.809 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -4.821 -2.680 2.132 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -3.092 -0.527 2.711 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -4.652 -0.039 3.346 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -5.413 -0.918 5.222 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -4.582 -2.192 6.120 1.00 0.00 H new ATOM 285 N ALA A 21 -3.656 -3.764 -0.056 1.00 0.00 N ATOM 286 CA ALA A 21 -2.872 -4.963 -0.323 1.00 0.00 C ATOM 287 C ALA A 21 -1.865 -4.737 -1.442 1.00 0.00 C ATOM 288 O ALA A 21 -0.661 -4.884 -1.241 1.00 0.00 O ATOM 289 CB ALA A 21 -3.795 -6.124 -0.666 1.00 0.00 C ATOM 0 H ALA A 21 -4.661 -3.884 -0.179 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.311 -5.205 0.580 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.200 -7.016 -0.864 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -4.467 -6.314 0.171 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.380 -5.874 -1.551 1.00 0.00 H new ATOM 295 N PHE A 22 -2.350 -4.378 -2.628 1.00 0.00 N ATOM 296 CA PHE A 22 -1.463 -4.168 -3.766 1.00 0.00 C ATOM 297 C PHE A 22 -0.300 -3.261 -3.443 1.00 0.00 C ATOM 298 O PHE A 22 0.765 -3.419 -4.017 1.00 0.00 O ATOM 299 CB PHE A 22 -2.174 -3.547 -4.965 1.00 0.00 C ATOM 300 CG PHE A 22 -1.343 -3.671 -6.192 1.00 0.00 C ATOM 301 CD1 PHE A 22 -1.147 -4.898 -6.792 1.00 0.00 C ATOM 302 CD2 PHE A 22 -0.693 -2.570 -6.697 1.00 0.00 C ATOM 303 CE1 PHE A 22 -0.314 -5.016 -7.879 1.00 0.00 C ATOM 304 CE2 PHE A 22 0.128 -2.676 -7.788 1.00 0.00 C ATOM 305 CZ PHE A 22 0.325 -3.901 -8.383 1.00 0.00 C ATOM 0 H PHE A 22 -3.340 -4.228 -2.824 1.00 0.00 H new ATOM 0 HA PHE A 22 -1.110 -5.170 -4.008 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.134 -4.039 -5.119 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -2.383 -2.496 -4.766 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.651 -5.771 -6.405 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -0.832 -1.608 -6.227 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.159 -5.981 -8.339 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.620 -1.799 -8.181 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.976 -3.990 -9.240 1.00 0.00 H new ATOM 315 N GLN A 23 -0.520 -2.271 -2.589 1.00 0.00 N ATOM 316 CA GLN A 23 0.532 -1.311 -2.273 1.00 0.00 C ATOM 317 C GLN A 23 1.513 -1.882 -1.259 1.00 0.00 C ATOM 318 O GLN A 23 2.698 -1.556 -1.285 1.00 0.00 O ATOM 319 CB GLN A 23 -0.066 -0.004 -1.737 1.00 0.00 C ATOM 320 CG GLN A 23 0.551 1.248 -2.338 1.00 0.00 C ATOM 321 CD GLN A 23 0.278 2.486 -1.504 1.00 0.00 C ATOM 322 OE1 GLN A 23 -0.099 2.390 -0.334 1.00 0.00 O ATOM 323 NE2 GLN A 23 0.467 3.657 -2.100 1.00 0.00 N ATOM 0 H GLN A 23 -1.405 -2.111 -2.107 1.00 0.00 H new ATOM 0 HA GLN A 23 1.071 -1.102 -3.197 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -1.138 0.001 -1.934 1.00 0.00 H new ATOM 0 HB3 GLN A 23 0.060 0.025 -0.655 1.00 0.00 H new ATOM 0 HG2 GLN A 23 1.628 1.109 -2.434 1.00 0.00 H new ATOM 0 HG3 GLN A 23 0.158 1.397 -3.344 1.00 0.00 H new ATOM 0 HE21 GLN A 23 0.780 3.691 -3.070 1.00 0.00 H new ATOM 0 HE22 GLN A 23 0.299 4.523 -1.588 1.00 0.00 H new ATOM 332 N GLU A 24 1.015 -2.728 -0.366 1.00 0.00 N ATOM 333 CA GLU A 24 1.864 -3.344 0.645 1.00 0.00 C ATOM 334 C GLU A 24 2.685 -4.454 0.004 1.00 0.00 C ATOM 335 O GLU A 24 3.816 -4.726 0.401 1.00 0.00 O ATOM 336 CB GLU A 24 1.018 -3.909 1.791 1.00 0.00 C ATOM 337 CG GLU A 24 1.650 -3.722 3.161 1.00 0.00 C ATOM 338 CD GLU A 24 1.568 -4.967 4.023 1.00 0.00 C ATOM 339 OE1 GLU A 24 2.371 -5.899 3.800 1.00 0.00 O ATOM 340 OE2 GLU A 24 0.704 -5.010 4.925 1.00 0.00 O ATOM 0 H GLU A 24 0.033 -3.002 -0.321 1.00 0.00 H new ATOM 0 HA GLU A 24 2.532 -2.587 1.057 1.00 0.00 H new ATOM 0 HB2 GLU A 24 0.040 -3.427 1.782 1.00 0.00 H new ATOM 0 HB3 GLU A 24 0.851 -4.972 1.619 1.00 0.00 H new ATOM 0 HG2 GLU A 24 2.696 -3.440 3.038 1.00 0.00 H new ATOM 0 HG3 GLU A 24 1.155 -2.897 3.674 1.00 0.00 H new ATOM 347 N ARG A 25 2.087 -5.080 -1.003 1.00 0.00 N ATOM 348 CA ARG A 25 2.714 -6.160 -1.738 1.00 0.00 C ATOM 349 C ARG A 25 3.752 -5.637 -2.731 1.00 0.00 C ATOM 350 O ARG A 25 4.932 -5.979 -2.656 1.00 0.00 O ATOM 351 CB ARG A 25 1.629 -6.930 -2.488 1.00 0.00 C ATOM 352 CG ARG A 25 1.701 -8.426 -2.268 1.00 0.00 C ATOM 353 CD ARG A 25 0.429 -9.126 -2.718 1.00 0.00 C ATOM 354 NE ARG A 25 0.046 -10.194 -1.801 1.00 0.00 N ATOM 355 CZ ARG A 25 -1.002 -10.993 -1.987 1.00 0.00 C ATOM 356 NH1 ARG A 25 -1.774 -10.851 -3.056 1.00 0.00 N ATOM 357 NH2 ARG A 25 -1.276 -11.938 -1.100 1.00 0.00 N ATOM 0 H ARG A 25 1.149 -4.848 -1.330 1.00 0.00 H new ATOM 0 HA ARG A 25 3.231 -6.810 -1.032 1.00 0.00 H new ATOM 0 HB2 ARG A 25 0.651 -6.569 -2.171 1.00 0.00 H new ATOM 0 HB3 ARG A 25 1.715 -6.721 -3.554 1.00 0.00 H new ATOM 0 HG2 ARG A 25 2.552 -8.833 -2.814 1.00 0.00 H new ATOM 0 HG3 ARG A 25 1.873 -8.630 -1.211 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -0.380 -8.399 -2.788 1.00 0.00 H new ATOM 0 HD3 ARG A 25 0.575 -9.539 -3.716 1.00 0.00 H new ATOM 0 HE ARG A 25 0.616 -10.337 -0.967 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -1.566 -10.126 -3.742 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -2.575 -11.467 -3.192 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -0.684 -12.052 -0.277 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -2.079 -12.552 -1.240 1.00 0.00 H new ATOM 371 N TYR A 26 3.287 -4.818 -3.668 1.00 0.00 N ATOM 372 CA TYR A 26 4.136 -4.263 -4.718 1.00 0.00 C ATOM 373 C TYR A 26 5.244 -3.360 -4.177 1.00 0.00 C ATOM 374 O TYR A 26 6.418 -3.577 -4.474 1.00 0.00 O ATOM 375 CB TYR A 26 3.249 -3.545 -5.742 1.00 0.00 C ATOM 376 CG TYR A 26 3.200 -2.032 -5.668 1.00 0.00 C ATOM 377 CD1 TYR A 26 4.283 -1.250 -6.013 1.00 0.00 C ATOM 378 CD2 TYR A 26 2.038 -1.395 -5.290 1.00 0.00 C ATOM 379 CE1 TYR A 26 4.197 0.124 -5.975 1.00 0.00 C ATOM 380 CE2 TYR A 26 1.940 -0.033 -5.243 1.00 0.00 C ATOM 381 CZ TYR A 26 3.024 0.730 -5.591 1.00 0.00 C ATOM 382 OH TYR A 26 2.938 2.102 -5.556 1.00 0.00 O ATOM 0 H TYR A 26 2.313 -4.520 -3.722 1.00 0.00 H new ATOM 0 HA TYR A 26 4.661 -5.083 -5.208 1.00 0.00 H new ATOM 0 HB2 TYR A 26 3.588 -3.825 -6.739 1.00 0.00 H new ATOM 0 HB3 TYR A 26 2.232 -3.923 -5.634 1.00 0.00 H new ATOM 0 HD1 TYR A 26 5.207 -1.720 -6.316 1.00 0.00 H new ATOM 0 HD2 TYR A 26 1.178 -1.991 -5.023 1.00 0.00 H new ATOM 0 HE1 TYR A 26 5.051 0.726 -6.247 1.00 0.00 H new ATOM 0 HE2 TYR A 26 1.018 0.437 -4.935 1.00 0.00 H new ATOM 0 HH TYR A 26 2.040 2.366 -5.264 1.00 0.00 H new ATOM 392 N THR A 27 4.885 -2.349 -3.393 1.00 0.00 N ATOM 393 CA THR A 27 5.890 -1.448 -2.837 1.00 0.00 C ATOM 394 C THR A 27 6.893 -2.223 -1.993 1.00 0.00 C ATOM 395 O THR A 27 8.082 -1.919 -1.994 1.00 0.00 O ATOM 396 CB THR A 27 5.241 -0.342 -2.005 1.00 0.00 C ATOM 397 OG1 THR A 27 4.006 0.051 -2.570 1.00 0.00 O ATOM 398 CG2 THR A 27 6.102 0.899 -1.888 1.00 0.00 C ATOM 0 H THR A 27 3.923 -2.134 -3.131 1.00 0.00 H new ATOM 0 HA THR A 27 6.417 -0.981 -3.669 1.00 0.00 H new ATOM 0 HB THR A 27 5.104 -0.770 -1.012 1.00 0.00 H new ATOM 0 HG1 THR A 27 3.271 -0.345 -2.057 1.00 0.00 H new ATOM 0 HG21 THR A 27 5.584 1.645 -1.286 1.00 0.00 H new ATOM 0 HG22 THR A 27 7.048 0.642 -1.412 1.00 0.00 H new ATOM 0 HG23 THR A 27 6.294 1.304 -2.882 1.00 0.00 H new ATOM 406 N ALA A 28 6.414 -3.244 -1.290 1.00 0.00 N ATOM 407 CA ALA A 28 7.286 -4.071 -0.465 1.00 0.00 C ATOM 408 C ALA A 28 8.458 -4.603 -1.286 1.00 0.00 C ATOM 409 O ALA A 28 9.617 -4.498 -0.881 1.00 0.00 O ATOM 410 CB ALA A 28 6.501 -5.224 0.143 1.00 0.00 C ATOM 0 H ALA A 28 5.431 -3.517 -1.275 1.00 0.00 H new ATOM 0 HA ALA A 28 7.683 -3.454 0.341 1.00 0.00 H new ATOM 0 HB1 ALA A 28 7.165 -5.833 0.756 1.00 0.00 H new ATOM 0 HB2 ALA A 28 5.695 -4.829 0.762 1.00 0.00 H new ATOM 0 HB3 ALA A 28 6.079 -5.837 -0.654 1.00 0.00 H new ATOM 416 N GLY A 29 8.142 -5.172 -2.446 1.00 0.00 N ATOM 417 CA GLY A 29 9.170 -5.715 -3.318 1.00 0.00 C ATOM 418 C GLY A 29 9.846 -4.645 -4.152 1.00 0.00 C ATOM 419 O GLY A 29 11.039 -4.736 -4.445 1.00 0.00 O ATOM 0 H GLY A 29 7.190 -5.267 -2.799 1.00 0.00 H new ATOM 0 HA2 GLY A 29 9.919 -6.229 -2.716 1.00 0.00 H new ATOM 0 HA3 GLY A 29 8.726 -6.460 -3.978 1.00 0.00 H new ATOM 423 N ILE A 30 9.081 -3.628 -4.537 1.00 0.00 N ATOM 424 CA ILE A 30 9.609 -2.534 -5.345 1.00 0.00 C ATOM 425 C ILE A 30 10.474 -1.601 -4.496 1.00 0.00 C ATOM 426 O ILE A 30 11.422 -0.998 -4.993 1.00 0.00 O ATOM 427 CB ILE A 30 8.463 -1.739 -6.018 1.00 0.00 C ATOM 428 CG1 ILE A 30 7.750 -2.631 -7.045 1.00 0.00 C ATOM 429 CG2 ILE A 30 8.990 -0.465 -6.671 1.00 0.00 C ATOM 430 CD1 ILE A 30 6.942 -1.872 -8.080 1.00 0.00 C ATOM 0 H ILE A 30 8.092 -3.539 -4.302 1.00 0.00 H new ATOM 0 HA ILE A 30 10.232 -2.967 -6.128 1.00 0.00 H new ATOM 0 HB ILE A 30 7.746 -1.440 -5.254 1.00 0.00 H new ATOM 0 HG12 ILE A 30 8.494 -3.240 -7.558 1.00 0.00 H new ATOM 0 HG13 ILE A 30 7.088 -3.316 -6.516 1.00 0.00 H new ATOM 0 HG21 ILE A 30 8.164 0.074 -7.136 1.00 0.00 H new ATOM 0 HG22 ILE A 30 9.455 0.166 -5.914 1.00 0.00 H new ATOM 0 HG23 ILE A 30 9.728 -0.724 -7.430 1.00 0.00 H new ATOM 0 HD11 ILE A 30 6.473 -2.578 -8.765 1.00 0.00 H new ATOM 0 HD12 ILE A 30 6.172 -1.284 -7.581 1.00 0.00 H new ATOM 0 HD13 ILE A 30 7.600 -1.207 -8.639 1.00 0.00 H new ATOM 442 N ASN A 31 10.154 -1.509 -3.208 1.00 0.00 N ATOM 443 CA ASN A 31 10.911 -0.667 -2.284 1.00 0.00 C ATOM 444 C ASN A 31 12.276 -1.282 -2.004 1.00 0.00 C ATOM 445 O ASN A 31 13.304 -0.610 -2.087 1.00 0.00 O ATOM 446 CB ASN A 31 10.142 -0.487 -0.972 1.00 0.00 C ATOM 447 CG ASN A 31 10.828 0.482 -0.030 1.00 0.00 C ATOM 448 OD1 ASN A 31 12.045 0.433 0.152 1.00 0.00 O ATOM 449 ND2 ASN A 31 10.051 1.372 0.576 1.00 0.00 N ATOM 0 H ASN A 31 9.374 -2.008 -2.779 1.00 0.00 H new ATOM 0 HA ASN A 31 11.051 0.310 -2.747 1.00 0.00 H new ATOM 0 HB2 ASN A 31 9.136 -0.128 -1.190 1.00 0.00 H new ATOM 0 HB3 ASN A 31 10.036 -1.454 -0.480 1.00 0.00 H new ATOM 0 HD21 ASN A 31 10.458 2.050 1.221 1.00 0.00 H new ATOM 0 HD22 ASN A 31 9.047 1.378 0.397 1.00 0.00 H new ATOM 456 N SER A 32 12.278 -2.571 -1.671 1.00 0.00 N ATOM 457 CA SER A 32 13.518 -3.284 -1.379 1.00 0.00 C ATOM 458 C SER A 32 14.499 -3.147 -2.538 1.00 0.00 C ATOM 459 O SER A 32 15.681 -2.872 -2.337 1.00 0.00 O ATOM 460 CB SER A 32 13.234 -4.763 -1.115 1.00 0.00 C ATOM 461 OG SER A 32 12.717 -4.957 0.190 1.00 0.00 O ATOM 0 H SER A 32 11.436 -3.142 -1.597 1.00 0.00 H new ATOM 0 HA SER A 32 13.962 -2.843 -0.486 1.00 0.00 H new ATOM 0 HB2 SER A 32 12.522 -5.137 -1.851 1.00 0.00 H new ATOM 0 HB3 SER A 32 14.151 -5.340 -1.236 1.00 0.00 H new ATOM 0 HG SER A 32 12.542 -5.910 0.334 1.00 0.00 H new ATOM 467 N PHE A 33 13.992 -3.328 -3.756 1.00 0.00 N ATOM 468 CA PHE A 33 14.814 -3.225 -4.959 1.00 0.00 C ATOM 469 C PHE A 33 15.657 -1.952 -4.939 1.00 0.00 C ATOM 470 O PHE A 33 16.781 -1.935 -5.432 1.00 0.00 O ATOM 471 CB PHE A 33 13.920 -3.237 -6.211 1.00 0.00 C ATOM 472 CG PHE A 33 14.266 -2.165 -7.215 1.00 0.00 C ATOM 473 CD1 PHE A 33 13.850 -0.859 -7.023 1.00 0.00 C ATOM 474 CD2 PHE A 33 15.025 -2.461 -8.334 1.00 0.00 C ATOM 475 CE1 PHE A 33 14.180 0.131 -7.928 1.00 0.00 C ATOM 476 CE2 PHE A 33 15.360 -1.476 -9.242 1.00 0.00 C ATOM 477 CZ PHE A 33 14.937 -0.178 -9.039 1.00 0.00 C ATOM 0 H PHE A 33 13.012 -3.547 -3.936 1.00 0.00 H new ATOM 0 HA PHE A 33 15.486 -4.083 -4.985 1.00 0.00 H new ATOM 0 HB2 PHE A 33 13.998 -4.212 -6.693 1.00 0.00 H new ATOM 0 HB3 PHE A 33 12.881 -3.114 -5.906 1.00 0.00 H new ATOM 0 HD1 PHE A 33 13.259 -0.611 -6.154 1.00 0.00 H new ATOM 0 HD2 PHE A 33 15.359 -3.475 -8.499 1.00 0.00 H new ATOM 0 HE1 PHE A 33 13.846 1.145 -7.766 1.00 0.00 H new ATOM 0 HE2 PHE A 33 15.953 -1.721 -10.111 1.00 0.00 H new ATOM 0 HZ PHE A 33 15.198 0.594 -9.748 1.00 0.00 H new ATOM 487 N VAL A 34 15.091 -0.886 -4.388 1.00 0.00 N ATOM 488 CA VAL A 34 15.782 0.396 -4.323 1.00 0.00 C ATOM 489 C VAL A 34 16.929 0.357 -3.332 1.00 0.00 C ATOM 490 O VAL A 34 18.085 0.547 -3.697 1.00 0.00 O ATOM 491 CB VAL A 34 14.831 1.539 -3.935 1.00 0.00 C ATOM 492 CG1 VAL A 34 15.446 2.871 -4.308 1.00 0.00 C ATOM 493 CG2 VAL A 34 13.479 1.363 -4.603 1.00 0.00 C ATOM 0 H VAL A 34 14.156 -0.883 -3.980 1.00 0.00 H new ATOM 0 HA VAL A 34 16.173 0.583 -5.323 1.00 0.00 H new ATOM 0 HB VAL A 34 14.676 1.516 -2.856 1.00 0.00 H new ATOM 0 HG11 VAL A 34 14.766 3.676 -4.030 1.00 0.00 H new ATOM 0 HG12 VAL A 34 16.391 2.996 -3.780 1.00 0.00 H new ATOM 0 HG13 VAL A 34 15.624 2.901 -5.383 1.00 0.00 H new ATOM 0 HG21 VAL A 34 12.821 2.183 -4.315 1.00 0.00 H new ATOM 0 HG22 VAL A 34 13.605 1.363 -5.686 1.00 0.00 H new ATOM 0 HG23 VAL A 34 13.038 0.417 -4.289 1.00 0.00 H new ATOM 503 N SER A 35 16.601 0.114 -2.075 1.00 0.00 N ATOM 504 CA SER A 35 17.612 0.049 -1.022 1.00 0.00 C ATOM 505 C SER A 35 18.779 -0.840 -1.440 1.00 0.00 C ATOM 506 O SER A 35 19.926 -0.396 -1.494 1.00 0.00 O ATOM 507 CB SER A 35 16.998 -0.489 0.263 1.00 0.00 C ATOM 508 OG SER A 35 17.395 0.283 1.383 1.00 0.00 O ATOM 0 H SER A 35 15.645 -0.042 -1.754 1.00 0.00 H new ATOM 0 HA SER A 35 17.986 1.059 -0.852 1.00 0.00 H new ATOM 0 HB2 SER A 35 15.911 -0.482 0.180 1.00 0.00 H new ATOM 0 HB3 SER A 35 17.301 -1.526 0.407 1.00 0.00 H new ATOM 0 HG SER A 35 16.985 -0.083 2.194 1.00 0.00 H new ATOM 514 N GLY A 36 18.476 -2.098 -1.746 1.00 0.00 N ATOM 515 CA GLY A 36 19.509 -3.029 -2.165 1.00 0.00 C ATOM 516 C GLY A 36 20.302 -2.494 -3.339 1.00 0.00 C ATOM 517 O GLY A 36 21.519 -2.324 -3.255 1.00 0.00 O ATOM 0 H GLY A 36 17.535 -2.489 -1.711 1.00 0.00 H new ATOM 0 HA2 GLY A 36 20.182 -3.226 -1.330 1.00 0.00 H new ATOM 0 HA3 GLY A 36 19.053 -3.981 -2.437 1.00 0.00 H new ATOM 521 N VAL A 37 19.602 -2.207 -4.431 1.00 0.00 N ATOM 522 CA VAL A 37 20.230 -1.668 -5.628 1.00 0.00 C ATOM 523 C VAL A 37 20.928 -0.342 -5.321 1.00 0.00 C ATOM 524 O VAL A 37 21.837 0.069 -6.041 1.00 0.00 O ATOM 525 CB VAL A 37 19.185 -1.463 -6.749 1.00 0.00 C ATOM 526 CG1 VAL A 37 19.764 -0.685 -7.922 1.00 0.00 C ATOM 527 CG2 VAL A 37 18.640 -2.805 -7.213 1.00 0.00 C ATOM 0 H VAL A 37 18.594 -2.340 -4.510 1.00 0.00 H new ATOM 0 HA VAL A 37 20.975 -2.387 -5.969 1.00 0.00 H new ATOM 0 HB VAL A 37 18.367 -0.872 -6.338 1.00 0.00 H new ATOM 0 HG11 VAL A 37 19.000 -0.561 -8.689 1.00 0.00 H new ATOM 0 HG12 VAL A 37 20.097 0.295 -7.580 1.00 0.00 H new ATOM 0 HG13 VAL A 37 20.611 -1.231 -8.338 1.00 0.00 H new ATOM 0 HG21 VAL A 37 17.905 -2.646 -8.002 1.00 0.00 H new ATOM 0 HG22 VAL A 37 19.457 -3.417 -7.595 1.00 0.00 H new ATOM 0 HG23 VAL A 37 18.167 -3.315 -6.374 1.00 0.00 H new ATOM 537 N ALA A 38 20.500 0.321 -4.246 1.00 0.00 N ATOM 538 CA ALA A 38 21.093 1.596 -3.858 1.00 0.00 C ATOM 539 C ALA A 38 22.464 1.397 -3.217 1.00 0.00 C ATOM 540 O ALA A 38 23.315 2.285 -3.265 1.00 0.00 O ATOM 541 CB ALA A 38 20.168 2.339 -2.907 1.00 0.00 C ATOM 0 H ALA A 38 19.751 -0.003 -3.634 1.00 0.00 H new ATOM 0 HA ALA A 38 21.228 2.193 -4.760 1.00 0.00 H new ATOM 0 HB1 ALA A 38 20.623 3.289 -2.625 1.00 0.00 H new ATOM 0 HB2 ALA A 38 19.214 2.525 -3.399 1.00 0.00 H new ATOM 0 HB3 ALA A 38 20.004 1.736 -2.014 1.00 0.00 H new ATOM 547 N SER A 39 22.670 0.228 -2.619 1.00 0.00 N ATOM 548 CA SER A 39 23.938 -0.083 -1.968 1.00 0.00 C ATOM 549 C SER A 39 25.030 -0.366 -2.996 1.00 0.00 C ATOM 550 O SER A 39 26.152 0.126 -2.873 1.00 0.00 O ATOM 551 CB SER A 39 23.771 -1.284 -1.035 1.00 0.00 C ATOM 552 OG SER A 39 23.889 -2.504 -1.746 1.00 0.00 O ATOM 0 H SER A 39 21.977 -0.519 -2.572 1.00 0.00 H new ATOM 0 HA SER A 39 24.240 0.786 -1.383 1.00 0.00 H new ATOM 0 HB2 SER A 39 24.524 -1.244 -0.248 1.00 0.00 H new ATOM 0 HB3 SER A 39 22.797 -1.237 -0.547 1.00 0.00 H new ATOM 0 HG SER A 39 23.119 -2.611 -2.342 1.00 0.00 H new ATOM 558 N GLY A 40 24.695 -1.161 -4.006 1.00 0.00 N ATOM 559 CA GLY A 40 25.660 -1.495 -5.037 1.00 0.00 C ATOM 560 C GLY A 40 25.942 -0.334 -5.971 1.00 0.00 C ATOM 561 O GLY A 40 27.099 0.013 -6.209 1.00 0.00 O ATOM 0 H GLY A 40 23.773 -1.580 -4.129 1.00 0.00 H new ATOM 0 HA2 GLY A 40 26.591 -1.814 -4.568 1.00 0.00 H new ATOM 0 HA3 GLY A 40 25.289 -2.341 -5.616 1.00 0.00 H new ATOM 565 N ALA A 41 24.882 0.271 -6.501 1.00 0.00 N ATOM 566 CA ALA A 41 25.020 1.403 -7.412 1.00 0.00 C ATOM 567 C ALA A 41 23.663 1.891 -7.889 1.00 0.00 C ATOM 568 O ALA A 41 23.201 1.536 -8.974 1.00 0.00 O ATOM 569 CB ALA A 41 25.884 1.035 -8.597 1.00 0.00 C ATOM 0 H ALA A 41 23.918 -0.004 -6.315 1.00 0.00 H new ATOM 0 HA ALA A 41 25.503 2.212 -6.863 1.00 0.00 H new ATOM 0 HB1 ALA A 41 25.973 1.893 -9.263 1.00 0.00 H new ATOM 0 HB2 ALA A 41 26.874 0.742 -8.248 1.00 0.00 H new ATOM 0 HB3 ALA A 41 25.428 0.204 -9.135 1.00 0.00 H new ATOM 575 N GLY A 42 23.041 2.708 -7.065 1.00 0.00 N ATOM 576 CA GLY A 42 21.733 3.256 -7.389 1.00 0.00 C ATOM 577 C GLY A 42 21.802 4.698 -7.850 1.00 0.00 C ATOM 578 O GLY A 42 20.835 5.447 -7.703 1.00 0.00 O ATOM 0 H GLY A 42 23.416 3.009 -6.166 1.00 0.00 H new ATOM 0 HA2 GLY A 42 21.273 2.651 -8.170 1.00 0.00 H new ATOM 0 HA3 GLY A 42 21.088 3.189 -6.513 1.00 0.00 H new ATOM 582 N SER A 43 22.943 5.092 -8.410 1.00 0.00 N ATOM 583 CA SER A 43 23.129 6.461 -8.891 1.00 0.00 C ATOM 584 C SER A 43 23.148 6.516 -10.415 1.00 0.00 C ATOM 585 O SER A 43 23.807 7.372 -11.004 1.00 0.00 O ATOM 586 CB SER A 43 24.429 7.046 -8.338 1.00 0.00 C ATOM 587 OG SER A 43 25.555 6.332 -8.817 1.00 0.00 O ATOM 0 H SER A 43 23.752 4.485 -8.542 1.00 0.00 H new ATOM 0 HA SER A 43 22.286 7.054 -8.537 1.00 0.00 H new ATOM 0 HB2 SER A 43 24.510 8.094 -8.625 1.00 0.00 H new ATOM 0 HB3 SER A 43 24.411 7.014 -7.249 1.00 0.00 H new ATOM 0 HG SER A 43 26.373 6.727 -8.450 1.00 0.00 H new ATOM 593 N ILE A 44 22.421 5.602 -11.052 1.00 0.00 N ATOM 594 CA ILE A 44 22.360 5.559 -12.508 1.00 0.00 C ATOM 595 C ILE A 44 21.426 4.449 -12.990 1.00 0.00 C ATOM 596 O ILE A 44 21.869 3.451 -13.559 1.00 0.00 O ATOM 597 CB ILE A 44 23.760 5.358 -13.126 1.00 0.00 C ATOM 598 CG1 ILE A 44 23.689 5.433 -14.653 1.00 0.00 C ATOM 599 CG2 ILE A 44 24.358 4.032 -12.680 1.00 0.00 C ATOM 600 CD1 ILE A 44 23.523 6.842 -15.182 1.00 0.00 C ATOM 0 H ILE A 44 21.868 4.884 -10.584 1.00 0.00 H new ATOM 0 HA ILE A 44 21.967 6.521 -12.837 1.00 0.00 H new ATOM 0 HB ILE A 44 24.409 6.160 -12.774 1.00 0.00 H new ATOM 0 HG12 ILE A 44 24.597 5.001 -15.073 1.00 0.00 H new ATOM 0 HG13 ILE A 44 22.855 4.823 -15.000 1.00 0.00 H new ATOM 0 HG21 ILE A 44 25.345 3.909 -13.127 1.00 0.00 H new ATOM 0 HG22 ILE A 44 24.447 4.020 -11.594 1.00 0.00 H new ATOM 0 HG23 ILE A 44 23.711 3.215 -13.000 1.00 0.00 H new ATOM 0 HD11 ILE A 44 23.480 6.819 -16.271 1.00 0.00 H new ATOM 0 HD12 ILE A 44 22.600 7.271 -14.791 1.00 0.00 H new ATOM 0 HD13 ILE A 44 24.369 7.452 -14.865 1.00 0.00 H new ATOM 612 N GLY A 45 20.132 4.634 -12.758 1.00 0.00 N ATOM 613 CA GLY A 45 19.155 3.645 -13.177 1.00 0.00 C ATOM 614 C GLY A 45 17.734 4.044 -12.827 1.00 0.00 C ATOM 615 O GLY A 45 16.896 3.190 -12.540 1.00 0.00 O ATOM 0 H GLY A 45 19.741 5.450 -12.288 1.00 0.00 H new ATOM 0 HA2 GLY A 45 19.232 3.497 -14.254 1.00 0.00 H new ATOM 0 HA3 GLY A 45 19.386 2.689 -12.707 1.00 0.00 H new ATOM 619 N ARG A 46 17.462 5.345 -12.855 1.00 0.00 N ATOM 620 CA ARG A 46 16.132 5.858 -12.540 1.00 0.00 C ATOM 621 C ARG A 46 15.363 6.184 -13.818 1.00 0.00 C ATOM 622 O ARG A 46 14.886 7.304 -14.001 1.00 0.00 O ATOM 623 CB ARG A 46 16.240 7.107 -11.659 1.00 0.00 C ATOM 624 CG ARG A 46 16.730 6.816 -10.249 1.00 0.00 C ATOM 625 CD ARG A 46 17.010 8.099 -9.481 1.00 0.00 C ATOM 626 NE ARG A 46 17.994 7.897 -8.421 1.00 0.00 N ATOM 627 CZ ARG A 46 18.347 8.839 -7.548 1.00 0.00 C ATOM 628 NH1 ARG A 46 17.801 10.046 -7.607 1.00 0.00 N ATOM 629 NH2 ARG A 46 19.250 8.570 -6.614 1.00 0.00 N ATOM 0 H ARG A 46 18.145 6.064 -13.093 1.00 0.00 H new ATOM 0 HA ARG A 46 15.588 5.086 -11.996 1.00 0.00 H new ATOM 0 HB2 ARG A 46 16.919 7.817 -12.131 1.00 0.00 H new ATOM 0 HB3 ARG A 46 15.263 7.588 -11.603 1.00 0.00 H new ATOM 0 HG2 ARG A 46 15.982 6.228 -9.717 1.00 0.00 H new ATOM 0 HG3 ARG A 46 17.637 6.213 -10.295 1.00 0.00 H new ATOM 0 HD2 ARG A 46 17.371 8.863 -10.170 1.00 0.00 H new ATOM 0 HD3 ARG A 46 16.082 8.473 -9.048 1.00 0.00 H new ATOM 0 HE ARG A 46 18.437 6.981 -8.345 1.00 0.00 H new ATOM 0 HH11 ARG A 46 17.107 10.257 -8.324 1.00 0.00 H new ATOM 0 HH12 ARG A 46 18.075 10.763 -6.936 1.00 0.00 H new ATOM 0 HH21 ARG A 46 19.673 7.643 -6.565 1.00 0.00 H new ATOM 0 HH22 ARG A 46 19.522 9.290 -5.945 1.00 0.00 H new ATOM 643 N ARG A 47 15.251 5.194 -14.700 1.00 0.00 N ATOM 644 CA ARG A 47 14.537 5.367 -15.964 1.00 0.00 C ATOM 645 C ARG A 47 13.583 4.200 -16.209 1.00 0.00 C ATOM 646 O ARG A 47 13.973 3.181 -16.780 1.00 0.00 O ATOM 647 CB ARG A 47 15.526 5.477 -17.126 1.00 0.00 C ATOM 648 CG ARG A 47 16.364 6.743 -17.093 1.00 0.00 C ATOM 649 CD ARG A 47 17.652 6.539 -16.314 1.00 0.00 C ATOM 650 NE ARG A 47 18.705 5.953 -17.139 1.00 0.00 N ATOM 651 CZ ARG A 47 19.343 6.613 -18.105 1.00 0.00 C ATOM 652 NH1 ARG A 47 19.036 7.877 -18.367 1.00 0.00 N ATOM 653 NH2 ARG A 47 20.289 6.005 -18.810 1.00 0.00 N ATOM 0 H ARG A 47 15.645 4.263 -14.563 1.00 0.00 H new ATOM 0 HA ARG A 47 13.957 6.288 -15.901 1.00 0.00 H new ATOM 0 HB2 ARG A 47 16.189 4.612 -17.111 1.00 0.00 H new ATOM 0 HB3 ARG A 47 14.975 5.440 -18.066 1.00 0.00 H new ATOM 0 HG2 ARG A 47 16.599 7.052 -18.112 1.00 0.00 H new ATOM 0 HG3 ARG A 47 15.788 7.550 -16.640 1.00 0.00 H new ATOM 0 HD2 ARG A 47 17.992 7.496 -15.919 1.00 0.00 H new ATOM 0 HD3 ARG A 47 17.459 5.891 -15.459 1.00 0.00 H new ATOM 0 HE ARG A 47 18.967 4.983 -16.966 1.00 0.00 H new ATOM 0 HH11 ARG A 47 18.309 8.347 -17.828 1.00 0.00 H new ATOM 0 HH12 ARG A 47 19.527 8.378 -19.107 1.00 0.00 H new ATOM 0 HH21 ARG A 47 20.527 5.033 -18.612 1.00 0.00 H new ATOM 0 HH22 ARG A 47 20.778 6.510 -19.550 1.00 0.00 H new ATOM 667 N PRO A 48 12.317 4.329 -15.775 1.00 0.00 N ATOM 668 CA PRO A 48 11.311 3.279 -15.958 1.00 0.00 C ATOM 669 C PRO A 48 11.155 2.881 -17.421 1.00 0.00 C ATOM 670 O PRO A 48 11.556 3.676 -18.297 1.00 0.00 O ATOM 671 CB PRO A 48 10.019 3.917 -15.438 1.00 0.00 C ATOM 672 CG PRO A 48 10.466 5.002 -14.522 1.00 0.00 C ATOM 673 CD PRO A 48 11.766 5.508 -15.081 1.00 0.00 C ATOM 674 OXT PRO A 48 10.635 1.775 -17.680 1.00 0.00 O ATOM 0 HA PRO A 48 11.584 2.362 -15.437 1.00 0.00 H new ATOM 0 HB2 PRO A 48 9.418 4.314 -16.256 1.00 0.00 H new ATOM 0 HB3 PRO A 48 9.402 3.187 -14.914 1.00 0.00 H new ATOM 0 HG2 PRO A 48 9.726 5.800 -14.473 1.00 0.00 H new ATOM 0 HG3 PRO A 48 10.598 4.626 -13.507 1.00 0.00 H new ATOM 0 HD2 PRO A 48 11.612 6.342 -15.765 1.00 0.00 H new ATOM 0 HD3 PRO A 48 12.433 5.860 -14.294 1.00 0.00 H new TER 682 PRO A 48