USER MOD reduce.3.24.130724 H: found=0, std=0, add=288, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 286 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= -3.99! C(o=-4.7!,f=-8.3!) USER MOD Set 1.2: A 29 THR OG1 : rot 180:sc= -0.722 USER MOD Set 2.1: A 15 ASN : amide:sc= -2.55 K(o=-2.5,f=-4.3!) USER MOD Set 2.2: A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 GLY N :NH3+ -123:sc= 0.0996 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0321) USER MOD Single : A 17 THR OG1 : rot 122:sc= 0.369 USER MOD Single : A 21 LYS NZ :NH3+ -110:sc= 0.458 (180deg=-3.46!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= -0.224 USER MOD Single : A 32 SER OG : rot -103:sc= 0.829! USER MOD Single : A 35 THR OG1 : rot 180:sc= -0.134 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 6.886 -4.538 -13.543 1.00 0.00 N ATOM 2 CA GLY A 1 7.787 -5.011 -14.577 1.00 0.00 C ATOM 3 C GLY A 1 7.694 -6.510 -14.786 1.00 0.00 C ATOM 4 O GLY A 1 6.887 -7.184 -14.145 1.00 0.00 O ATOM 0 H1 GLY A 1 6.256 -3.811 -13.938 1.00 0.00 H new ATOM 0 H2 GLY A 1 6.317 -5.333 -13.188 1.00 0.00 H new ATOM 0 H3 GLY A 1 7.438 -4.131 -12.761 1.00 0.00 H new ATOM 0 HA2 GLY A 1 7.560 -4.502 -15.514 1.00 0.00 H new ATOM 0 HA3 GLY A 1 8.811 -4.747 -14.311 1.00 0.00 H new ATOM 8 N SER A 2 8.519 -7.033 -15.686 1.00 0.00 N ATOM 9 CA SER A 2 8.522 -8.460 -15.983 1.00 0.00 C ATOM 10 C SER A 2 8.612 -9.281 -14.700 1.00 0.00 C ATOM 11 O SER A 2 7.722 -10.074 -14.395 1.00 0.00 O ATOM 12 CB SER A 2 9.691 -8.809 -16.908 1.00 0.00 C ATOM 13 OG SER A 2 9.551 -8.175 -18.167 1.00 0.00 O ATOM 0 H SER A 2 9.195 -6.489 -16.223 1.00 0.00 H new ATOM 0 HA SER A 2 7.586 -8.703 -16.486 1.00 0.00 H new ATOM 0 HB2 SER A 2 10.629 -8.503 -16.445 1.00 0.00 H new ATOM 0 HB3 SER A 2 9.741 -9.889 -17.045 1.00 0.00 H new ATOM 0 HG SER A 2 10.311 -8.412 -18.739 1.00 0.00 H new ATOM 19 N SER A 3 9.693 -9.084 -13.953 1.00 0.00 N ATOM 20 CA SER A 3 9.903 -9.808 -12.704 1.00 0.00 C ATOM 21 C SER A 3 8.921 -9.341 -11.635 1.00 0.00 C ATOM 22 O SER A 3 8.154 -8.402 -11.847 1.00 0.00 O ATOM 23 CB SER A 3 11.339 -9.615 -12.213 1.00 0.00 C ATOM 24 OG SER A 3 11.497 -8.355 -11.583 1.00 0.00 O ATOM 0 H SER A 3 10.438 -8.429 -14.191 1.00 0.00 H new ATOM 0 HA SER A 3 9.731 -10.868 -12.893 1.00 0.00 H new ATOM 0 HB2 SER A 3 11.598 -10.410 -11.514 1.00 0.00 H new ATOM 0 HB3 SER A 3 12.028 -9.694 -13.054 1.00 0.00 H new ATOM 0 HG SER A 3 12.423 -8.256 -11.276 1.00 0.00 H new ATOM 30 N GLY A 4 8.948 -10.006 -10.483 1.00 0.00 N ATOM 31 CA GLY A 4 8.056 -9.646 -9.397 1.00 0.00 C ATOM 32 C GLY A 4 7.077 -10.753 -9.061 1.00 0.00 C ATOM 33 O GLY A 4 6.035 -10.885 -9.703 1.00 0.00 O ATOM 0 H GLY A 4 9.572 -10.788 -10.283 1.00 0.00 H new ATOM 0 HA2 GLY A 4 8.645 -9.405 -8.512 1.00 0.00 H new ATOM 0 HA3 GLY A 4 7.504 -8.746 -9.668 1.00 0.00 H new ATOM 37 N SER A 5 7.411 -11.550 -8.052 1.00 0.00 N ATOM 38 CA SER A 5 6.556 -12.656 -7.635 1.00 0.00 C ATOM 39 C SER A 5 6.248 -12.571 -6.143 1.00 0.00 C ATOM 40 O SER A 5 7.091 -12.160 -5.346 1.00 0.00 O ATOM 41 CB SER A 5 7.223 -13.995 -7.955 1.00 0.00 C ATOM 42 OG SER A 5 7.404 -14.153 -9.352 1.00 0.00 O ATOM 0 H SER A 5 8.268 -11.451 -7.507 1.00 0.00 H new ATOM 0 HA SER A 5 5.619 -12.586 -8.187 1.00 0.00 H new ATOM 0 HB2 SER A 5 8.188 -14.054 -7.451 1.00 0.00 H new ATOM 0 HB3 SER A 5 6.612 -14.811 -7.570 1.00 0.00 H new ATOM 0 HG SER A 5 7.834 -15.016 -9.531 1.00 0.00 H new ATOM 48 N SER A 6 5.033 -12.965 -5.773 1.00 0.00 N ATOM 49 CA SER A 6 4.611 -12.930 -4.378 1.00 0.00 C ATOM 50 C SER A 6 4.829 -11.544 -3.778 1.00 0.00 C ATOM 51 O SER A 6 5.247 -11.411 -2.628 1.00 0.00 O ATOM 52 CB SER A 6 5.378 -13.975 -3.565 1.00 0.00 C ATOM 53 OG SER A 6 4.775 -15.253 -3.678 1.00 0.00 O ATOM 0 H SER A 6 4.325 -13.312 -6.420 1.00 0.00 H new ATOM 0 HA SER A 6 3.546 -13.160 -4.341 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.410 -14.024 -3.912 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.408 -13.675 -2.518 1.00 0.00 H new ATOM 0 HG SER A 6 5.285 -15.903 -3.151 1.00 0.00 H new ATOM 59 N GLY A 7 4.540 -10.513 -4.567 1.00 0.00 N ATOM 60 CA GLY A 7 4.710 -9.150 -4.097 1.00 0.00 C ATOM 61 C GLY A 7 4.011 -8.141 -4.986 1.00 0.00 C ATOM 62 O GLY A 7 4.657 -7.299 -5.611 1.00 0.00 O ATOM 0 H GLY A 7 4.192 -10.597 -5.522 1.00 0.00 H new ATOM 0 HA2 GLY A 7 4.321 -9.067 -3.082 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.773 -8.914 -4.051 1.00 0.00 H new ATOM 66 N THR A 8 2.685 -8.224 -5.044 1.00 0.00 N ATOM 67 CA THR A 8 1.897 -7.312 -5.864 1.00 0.00 C ATOM 68 C THR A 8 1.644 -5.996 -5.136 1.00 0.00 C ATOM 69 O THR A 8 0.748 -5.237 -5.502 1.00 0.00 O ATOM 70 CB THR A 8 0.545 -7.936 -6.258 1.00 0.00 C ATOM 71 OG1 THR A 8 0.721 -9.320 -6.582 1.00 0.00 O ATOM 72 CG2 THR A 8 -0.063 -7.205 -7.445 1.00 0.00 C ATOM 0 H THR A 8 2.134 -8.914 -4.533 1.00 0.00 H new ATOM 0 HA THR A 8 2.476 -7.119 -6.767 1.00 0.00 H new ATOM 0 HB THR A 8 -0.134 -7.845 -5.410 1.00 0.00 H new ATOM 0 HG1 THR A 8 -0.143 -9.710 -6.830 1.00 0.00 H new ATOM 0 HG21 THR A 8 -1.017 -7.664 -7.705 1.00 0.00 H new ATOM 0 HG22 THR A 8 -0.222 -6.158 -7.185 1.00 0.00 H new ATOM 0 HG23 THR A 8 0.614 -7.268 -8.297 1.00 0.00 H new ATOM 80 N GLU A 9 2.442 -5.733 -4.105 1.00 0.00 N ATOM 81 CA GLU A 9 2.302 -4.508 -3.326 1.00 0.00 C ATOM 82 C GLU A 9 3.587 -3.685 -3.373 1.00 0.00 C ATOM 83 O GLU A 9 4.626 -4.163 -3.825 1.00 0.00 O ATOM 84 CB GLU A 9 1.946 -4.838 -1.875 1.00 0.00 C ATOM 85 CG GLU A 9 0.565 -5.447 -1.711 1.00 0.00 C ATOM 86 CD GLU A 9 0.444 -6.807 -2.370 1.00 0.00 C ATOM 87 OE1 GLU A 9 1.078 -7.764 -1.879 1.00 0.00 O ATOM 88 OE2 GLU A 9 -0.285 -6.914 -3.379 1.00 0.00 O ATOM 0 H GLU A 9 3.190 -6.351 -3.791 1.00 0.00 H new ATOM 0 HA GLU A 9 1.497 -3.918 -3.764 1.00 0.00 H new ATOM 0 HB2 GLU A 9 2.688 -5.529 -1.476 1.00 0.00 H new ATOM 0 HB3 GLU A 9 2.005 -3.927 -1.279 1.00 0.00 H new ATOM 0 HG2 GLU A 9 0.337 -5.541 -0.649 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -0.178 -4.773 -2.138 1.00 0.00 H new ATOM 95 N GLU A 10 3.505 -2.445 -2.901 1.00 0.00 N ATOM 96 CA GLU A 10 4.660 -1.555 -2.890 1.00 0.00 C ATOM 97 C GLU A 10 5.134 -1.296 -1.462 1.00 0.00 C ATOM 98 O GLU A 10 4.534 -1.780 -0.502 1.00 0.00 O ATOM 99 CB GLU A 10 4.318 -0.230 -3.574 1.00 0.00 C ATOM 100 CG GLU A 10 3.795 -0.394 -4.991 1.00 0.00 C ATOM 101 CD GLU A 10 4.847 -0.928 -5.942 1.00 0.00 C ATOM 102 OE1 GLU A 10 6.023 -0.527 -5.814 1.00 0.00 O ATOM 103 OE2 GLU A 10 4.494 -1.749 -6.816 1.00 0.00 O ATOM 0 H GLU A 10 2.652 -2.034 -2.522 1.00 0.00 H new ATOM 0 HA GLU A 10 5.466 -2.041 -3.439 1.00 0.00 H new ATOM 0 HB2 GLU A 10 3.571 0.294 -2.978 1.00 0.00 H new ATOM 0 HB3 GLU A 10 5.208 0.399 -3.595 1.00 0.00 H new ATOM 0 HG2 GLU A 10 2.941 -1.071 -4.983 1.00 0.00 H new ATOM 0 HG3 GLU A 10 3.436 0.568 -5.356 1.00 0.00 H new ATOM 110 N ILE A 11 6.212 -0.531 -1.332 1.00 0.00 N ATOM 111 CA ILE A 11 6.766 -0.208 -0.024 1.00 0.00 C ATOM 112 C ILE A 11 5.948 0.880 0.665 1.00 0.00 C ATOM 113 O ILE A 11 6.326 1.375 1.727 1.00 0.00 O ATOM 114 CB ILE A 11 8.230 0.258 -0.132 1.00 0.00 C ATOM 115 CG1 ILE A 11 9.003 -0.639 -1.101 1.00 0.00 C ATOM 116 CG2 ILE A 11 8.889 0.256 1.240 1.00 0.00 C ATOM 117 CD1 ILE A 11 10.139 0.070 -1.805 1.00 0.00 C ATOM 0 H ILE A 11 6.719 -0.123 -2.117 1.00 0.00 H new ATOM 0 HA ILE A 11 6.727 -1.121 0.570 1.00 0.00 H new ATOM 0 HB ILE A 11 8.244 1.277 -0.519 1.00 0.00 H new ATOM 0 HG12 ILE A 11 9.402 -1.493 -0.553 1.00 0.00 H new ATOM 0 HG13 ILE A 11 8.313 -1.033 -1.847 1.00 0.00 H new ATOM 0 HG21 ILE A 11 9.923 0.588 1.147 1.00 0.00 H new ATOM 0 HG22 ILE A 11 8.349 0.931 1.904 1.00 0.00 H new ATOM 0 HG23 ILE A 11 8.867 -0.753 1.653 1.00 0.00 H new ATOM 0 HD11 ILE A 11 10.642 -0.626 -2.476 1.00 0.00 H new ATOM 0 HD12 ILE A 11 9.744 0.907 -2.381 1.00 0.00 H new ATOM 0 HD13 ILE A 11 10.850 0.441 -1.067 1.00 0.00 H new ATOM 129 N TRP A 12 4.827 1.245 0.054 1.00 0.00 N ATOM 130 CA TRP A 12 3.954 2.274 0.611 1.00 0.00 C ATOM 131 C TRP A 12 3.051 1.693 1.693 1.00 0.00 C ATOM 132 O TRP A 12 2.875 0.478 1.783 1.00 0.00 O ATOM 133 CB TRP A 12 3.106 2.904 -0.495 1.00 0.00 C ATOM 134 CG TRP A 12 3.912 3.681 -1.492 1.00 0.00 C ATOM 135 CD1 TRP A 12 4.720 3.171 -2.469 1.00 0.00 C ATOM 136 CD2 TRP A 12 3.989 5.106 -1.608 1.00 0.00 C ATOM 137 NE1 TRP A 12 5.294 4.193 -3.184 1.00 0.00 N ATOM 138 CE2 TRP A 12 4.862 5.390 -2.677 1.00 0.00 C ATOM 139 CE3 TRP A 12 3.405 6.168 -0.915 1.00 0.00 C ATOM 140 CZ2 TRP A 12 5.163 6.693 -3.065 1.00 0.00 C ATOM 141 CZ3 TRP A 12 3.705 7.462 -1.301 1.00 0.00 C ATOM 142 CH2 TRP A 12 4.576 7.715 -2.369 1.00 0.00 C ATOM 0 H TRP A 12 4.501 0.845 -0.826 1.00 0.00 H new ATOM 0 HA TRP A 12 4.581 3.044 1.062 1.00 0.00 H new ATOM 0 HB2 TRP A 12 2.558 2.118 -1.015 1.00 0.00 H new ATOM 0 HB3 TRP A 12 2.365 3.564 -0.044 1.00 0.00 H new ATOM 0 HD1 TRP A 12 4.883 2.119 -2.652 1.00 0.00 H new ATOM 0 HE1 TRP A 12 5.938 4.079 -3.967 1.00 0.00 H new ATOM 0 HE3 TRP A 12 2.731 5.982 -0.092 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 5.836 6.890 -3.886 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 3.261 8.291 -0.770 1.00 0.00 H new ATOM 0 HH2 TRP A 12 4.788 8.736 -2.648 1.00 0.00 H new ATOM 153 N VAL A 13 2.481 2.570 2.514 1.00 0.00 N ATOM 154 CA VAL A 13 1.594 2.144 3.590 1.00 0.00 C ATOM 155 C VAL A 13 0.171 2.643 3.361 1.00 0.00 C ATOM 156 O VAL A 13 -0.036 3.781 2.942 1.00 0.00 O ATOM 157 CB VAL A 13 2.089 2.648 4.959 1.00 0.00 C ATOM 158 CG1 VAL A 13 1.270 2.034 6.083 1.00 0.00 C ATOM 159 CG2 VAL A 13 3.568 2.341 5.136 1.00 0.00 C ATOM 0 H VAL A 13 2.618 3.579 2.454 1.00 0.00 H new ATOM 0 HA VAL A 13 1.598 1.054 3.589 1.00 0.00 H new ATOM 0 HB VAL A 13 1.959 3.730 4.997 1.00 0.00 H new ATOM 0 HG11 VAL A 13 1.635 2.402 7.042 1.00 0.00 H new ATOM 0 HG12 VAL A 13 0.222 2.310 5.963 1.00 0.00 H new ATOM 0 HG13 VAL A 13 1.365 0.949 6.051 1.00 0.00 H new ATOM 0 HG21 VAL A 13 3.901 2.704 6.108 1.00 0.00 H new ATOM 0 HG22 VAL A 13 3.726 1.264 5.077 1.00 0.00 H new ATOM 0 HG23 VAL A 13 4.139 2.835 4.350 1.00 0.00 H new ATOM 169 N GLU A 14 -0.803 1.784 3.639 1.00 0.00 N ATOM 170 CA GLU A 14 -2.207 2.138 3.462 1.00 0.00 C ATOM 171 C GLU A 14 -2.732 2.900 4.676 1.00 0.00 C ATOM 172 O GLU A 14 -2.762 2.373 5.787 1.00 0.00 O ATOM 173 CB GLU A 14 -3.049 0.882 3.232 1.00 0.00 C ATOM 174 CG GLU A 14 -4.438 1.171 2.687 1.00 0.00 C ATOM 175 CD GLU A 14 -5.092 -0.054 2.079 1.00 0.00 C ATOM 176 OE1 GLU A 14 -5.605 -0.894 2.847 1.00 0.00 O ATOM 177 OE2 GLU A 14 -5.093 -0.172 0.836 1.00 0.00 O ATOM 0 H GLU A 14 -0.647 0.838 3.988 1.00 0.00 H new ATOM 0 HA GLU A 14 -2.285 2.783 2.587 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -2.525 0.226 2.537 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -3.143 0.340 4.173 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -5.067 1.553 3.491 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -4.373 1.955 1.933 1.00 0.00 H new ATOM 184 N ASN A 15 -3.146 4.144 4.454 1.00 0.00 N ATOM 185 CA ASN A 15 -3.669 4.979 5.528 1.00 0.00 C ATOM 186 C ASN A 15 -4.902 5.750 5.067 1.00 0.00 C ATOM 187 O ASN A 15 -5.301 5.667 3.905 1.00 0.00 O ATOM 188 CB ASN A 15 -2.596 5.955 6.013 1.00 0.00 C ATOM 189 CG ASN A 15 -1.312 5.251 6.412 1.00 0.00 C ATOM 190 OD1 ASN A 15 -1.315 4.058 6.717 1.00 0.00 O ATOM 191 ND2 ASN A 15 -0.208 5.988 6.411 1.00 0.00 N ATOM 0 H ASN A 15 -3.129 4.595 3.539 1.00 0.00 H new ATOM 0 HA ASN A 15 -3.957 4.327 6.353 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -2.382 6.676 5.225 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -2.979 6.518 6.865 1.00 0.00 H new ATOM 0 HD21 ASN A 15 0.685 5.569 6.670 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -0.253 6.973 6.151 1.00 0.00 H new ATOM 198 N LYS A 16 -5.500 6.501 5.985 1.00 0.00 N ATOM 199 CA LYS A 16 -6.687 7.290 5.673 1.00 0.00 C ATOM 200 C LYS A 16 -6.682 8.608 6.442 1.00 0.00 C ATOM 201 O LYS A 16 -6.697 8.620 7.674 1.00 0.00 O ATOM 202 CB LYS A 16 -7.953 6.498 6.006 1.00 0.00 C ATOM 203 CG LYS A 16 -9.233 7.297 5.835 1.00 0.00 C ATOM 204 CD LYS A 16 -9.920 6.974 4.518 1.00 0.00 C ATOM 205 CE LYS A 16 -10.944 5.862 4.681 1.00 0.00 C ATOM 206 NZ LYS A 16 -12.186 6.344 5.346 1.00 0.00 N ATOM 0 H LYS A 16 -5.183 6.580 6.951 1.00 0.00 H new ATOM 0 HA LYS A 16 -6.675 7.512 4.606 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -7.998 5.615 5.368 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -7.890 6.144 7.035 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -9.910 7.083 6.662 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -9.006 8.362 5.877 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -10.411 7.868 4.134 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -9.174 6.678 3.781 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -11.192 5.451 3.703 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -10.510 5.052 5.266 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -12.914 5.602 5.302 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -11.982 6.571 6.340 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -12.531 7.196 4.861 1.00 0.00 H new ATOM 220 N THR A 17 -6.661 9.716 5.709 1.00 0.00 N ATOM 221 CA THR A 17 -6.655 11.038 6.322 1.00 0.00 C ATOM 222 C THR A 17 -7.786 11.181 7.333 1.00 0.00 C ATOM 223 O THR A 17 -8.785 10.464 7.289 1.00 0.00 O ATOM 224 CB THR A 17 -6.785 12.149 5.262 1.00 0.00 C ATOM 225 OG1 THR A 17 -8.164 12.487 5.074 1.00 0.00 O ATOM 226 CG2 THR A 17 -6.179 11.708 3.939 1.00 0.00 C ATOM 0 H THR A 17 -6.648 9.724 4.689 1.00 0.00 H new ATOM 0 HA THR A 17 -5.699 11.144 6.834 1.00 0.00 H new ATOM 0 HB THR A 17 -6.242 13.025 5.616 1.00 0.00 H new ATOM 0 HG1 THR A 17 -8.295 13.440 5.260 1.00 0.00 H new ATOM 0 HG21 THR A 17 -6.283 12.509 3.207 1.00 0.00 H new ATOM 0 HG22 THR A 17 -5.123 11.480 4.081 1.00 0.00 H new ATOM 0 HG23 THR A 17 -6.697 10.819 3.580 1.00 0.00 H new ATOM 234 N PRO A 18 -7.628 12.130 8.268 1.00 0.00 N ATOM 235 CA PRO A 18 -8.628 12.389 9.309 1.00 0.00 C ATOM 236 C PRO A 18 -9.899 13.016 8.748 1.00 0.00 C ATOM 237 O PRO A 18 -10.786 13.423 9.498 1.00 0.00 O ATOM 238 CB PRO A 18 -7.917 13.369 10.246 1.00 0.00 C ATOM 239 CG PRO A 18 -6.904 14.046 9.389 1.00 0.00 C ATOM 240 CD PRO A 18 -6.462 13.022 8.383 1.00 0.00 C ATOM 0 HA PRO A 18 -8.956 11.471 9.798 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -8.617 14.087 10.673 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -7.446 12.848 11.080 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -7.331 14.919 8.895 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -6.061 14.397 9.984 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -6.211 13.481 7.427 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -5.576 12.484 8.720 1.00 0.00 H new ATOM 248 N ASP A 19 -9.981 13.091 7.424 1.00 0.00 N ATOM 249 CA ASP A 19 -11.146 13.668 6.762 1.00 0.00 C ATOM 250 C ASP A 19 -12.019 12.576 6.150 1.00 0.00 C ATOM 251 O ASP A 19 -13.239 12.710 6.079 1.00 0.00 O ATOM 252 CB ASP A 19 -10.707 14.654 5.679 1.00 0.00 C ATOM 253 CG ASP A 19 -11.809 15.621 5.295 1.00 0.00 C ATOM 254 OD1 ASP A 19 -12.142 16.498 6.120 1.00 0.00 O ATOM 255 OD2 ASP A 19 -12.341 15.501 4.171 1.00 0.00 O ATOM 0 H ASP A 19 -9.255 12.760 6.788 1.00 0.00 H new ATOM 0 HA ASP A 19 -11.733 14.200 7.511 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -9.842 15.215 6.032 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -10.389 14.101 4.795 1.00 0.00 H new ATOM 260 N GLY A 20 -11.382 11.496 5.706 1.00 0.00 N ATOM 261 CA GLY A 20 -12.116 10.398 5.104 1.00 0.00 C ATOM 262 C GLY A 20 -11.621 10.064 3.711 1.00 0.00 C ATOM 263 O GLY A 20 -12.415 9.863 2.792 1.00 0.00 O ATOM 0 H GLY A 20 -10.372 11.362 5.752 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -12.029 9.516 5.738 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -13.174 10.654 5.058 1.00 0.00 H new ATOM 267 N LYS A 21 -10.302 10.006 3.552 1.00 0.00 N ATOM 268 CA LYS A 21 -9.700 9.695 2.261 1.00 0.00 C ATOM 269 C LYS A 21 -8.484 8.790 2.433 1.00 0.00 C ATOM 270 O LYS A 21 -7.531 9.139 3.131 1.00 0.00 O ATOM 271 CB LYS A 21 -9.294 10.982 1.541 1.00 0.00 C ATOM 272 CG LYS A 21 -10.474 11.824 1.088 1.00 0.00 C ATOM 273 CD LYS A 21 -10.839 12.876 2.121 1.00 0.00 C ATOM 274 CE LYS A 21 -9.791 13.976 2.192 1.00 0.00 C ATOM 275 NZ LYS A 21 -10.388 15.288 2.566 1.00 0.00 N ATOM 0 H LYS A 21 -9.630 10.170 4.302 1.00 0.00 H new ATOM 0 HA LYS A 21 -10.441 9.169 1.659 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -8.667 11.577 2.205 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -8.686 10.726 0.673 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -10.233 12.310 0.142 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -11.333 11.179 0.905 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -11.807 13.310 1.873 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -10.942 12.406 3.099 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -9.027 13.704 2.921 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -9.293 14.066 1.227 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -10.364 15.927 1.746 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -11.374 15.148 2.867 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -9.844 15.707 3.347 1.00 0.00 H new ATOM 289 N VAL A 22 -8.521 7.629 1.789 1.00 0.00 N ATOM 290 CA VAL A 22 -7.420 6.675 1.867 1.00 0.00 C ATOM 291 C VAL A 22 -6.238 7.128 1.018 1.00 0.00 C ATOM 292 O VAL A 22 -6.397 7.465 -0.155 1.00 0.00 O ATOM 293 CB VAL A 22 -7.859 5.271 1.409 1.00 0.00 C ATOM 294 CG1 VAL A 22 -6.653 4.447 0.985 1.00 0.00 C ATOM 295 CG2 VAL A 22 -8.634 4.568 2.513 1.00 0.00 C ATOM 0 H VAL A 22 -9.302 7.325 1.207 1.00 0.00 H new ATOM 0 HA VAL A 22 -7.116 6.629 2.913 1.00 0.00 H new ATOM 0 HB VAL A 22 -8.517 5.378 0.547 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -6.982 3.458 0.665 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -6.144 4.945 0.160 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -5.967 4.346 1.826 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -8.936 3.578 2.172 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -8.002 4.470 3.396 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -9.520 5.151 2.764 1.00 0.00 H new ATOM 305 N TYR A 23 -5.053 7.135 1.619 1.00 0.00 N ATOM 306 CA TYR A 23 -3.844 7.549 0.919 1.00 0.00 C ATOM 307 C TYR A 23 -2.714 6.549 1.144 1.00 0.00 C ATOM 308 O TYR A 23 -2.858 5.594 1.908 1.00 0.00 O ATOM 309 CB TYR A 23 -3.409 8.939 1.387 1.00 0.00 C ATOM 310 CG TYR A 23 -3.017 8.992 2.845 1.00 0.00 C ATOM 311 CD1 TYR A 23 -3.957 8.777 3.847 1.00 0.00 C ATOM 312 CD2 TYR A 23 -1.706 9.255 3.224 1.00 0.00 C ATOM 313 CE1 TYR A 23 -3.603 8.826 5.181 1.00 0.00 C ATOM 314 CE2 TYR A 23 -1.343 9.304 4.555 1.00 0.00 C ATOM 315 CZ TYR A 23 -2.295 9.089 5.530 1.00 0.00 C ATOM 316 OH TYR A 23 -1.939 9.136 6.859 1.00 0.00 O ATOM 0 H TYR A 23 -4.905 6.858 2.590 1.00 0.00 H new ATOM 0 HA TYR A 23 -4.067 7.584 -0.147 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -2.566 9.270 0.781 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -4.223 9.643 1.213 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -4.982 8.568 3.577 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -0.958 9.424 2.464 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -4.346 8.659 5.947 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -0.319 9.510 4.831 1.00 0.00 H new ATOM 0 HH TYR A 23 -0.982 9.331 6.934 1.00 0.00 H new ATOM 326 N TYR A 24 -1.590 6.775 0.473 1.00 0.00 N ATOM 327 CA TYR A 24 -0.435 5.893 0.598 1.00 0.00 C ATOM 328 C TYR A 24 0.792 6.666 1.071 1.00 0.00 C ATOM 329 O TYR A 24 1.143 7.703 0.508 1.00 0.00 O ATOM 330 CB TYR A 24 -0.138 5.215 -0.741 1.00 0.00 C ATOM 331 CG TYR A 24 -1.253 4.313 -1.223 1.00 0.00 C ATOM 332 CD1 TYR A 24 -1.781 3.327 -0.399 1.00 0.00 C ATOM 333 CD2 TYR A 24 -1.778 4.448 -2.503 1.00 0.00 C ATOM 334 CE1 TYR A 24 -2.799 2.502 -0.835 1.00 0.00 C ATOM 335 CE2 TYR A 24 -2.796 3.628 -2.947 1.00 0.00 C ATOM 336 CZ TYR A 24 -3.303 2.655 -2.109 1.00 0.00 C ATOM 337 OH TYR A 24 -4.317 1.835 -2.548 1.00 0.00 O ATOM 0 H TYR A 24 -1.454 7.561 -0.163 1.00 0.00 H new ATOM 0 HA TYR A 24 -0.671 5.131 1.340 1.00 0.00 H new ATOM 0 HB2 TYR A 24 0.049 5.981 -1.493 1.00 0.00 H new ATOM 0 HB3 TYR A 24 0.777 4.630 -0.648 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -1.389 3.204 0.600 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -1.383 5.207 -3.161 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -3.198 1.741 -0.181 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -3.193 3.747 -3.944 1.00 0.00 H new ATOM 0 HH TYR A 24 -4.557 2.075 -3.467 1.00 0.00 H new ATOM 347 N TYR A 25 1.440 6.153 2.111 1.00 0.00 N ATOM 348 CA TYR A 25 2.627 6.796 2.664 1.00 0.00 C ATOM 349 C TYR A 25 3.875 5.963 2.387 1.00 0.00 C ATOM 350 O TYR A 25 3.920 4.770 2.688 1.00 0.00 O ATOM 351 CB TYR A 25 2.465 7.005 4.170 1.00 0.00 C ATOM 352 CG TYR A 25 3.745 7.408 4.867 1.00 0.00 C ATOM 353 CD1 TYR A 25 4.095 8.747 5.000 1.00 0.00 C ATOM 354 CD2 TYR A 25 4.605 6.451 5.392 1.00 0.00 C ATOM 355 CE1 TYR A 25 5.264 9.120 5.635 1.00 0.00 C ATOM 356 CE2 TYR A 25 5.775 6.815 6.029 1.00 0.00 C ATOM 357 CZ TYR A 25 6.100 8.150 6.148 1.00 0.00 C ATOM 358 OH TYR A 25 7.265 8.517 6.782 1.00 0.00 O ATOM 0 H TYR A 25 1.164 5.295 2.588 1.00 0.00 H new ATOM 0 HA TYR A 25 2.743 7.766 2.180 1.00 0.00 H new ATOM 0 HB2 TYR A 25 1.710 7.772 4.343 1.00 0.00 H new ATOM 0 HB3 TYR A 25 2.092 6.084 4.618 1.00 0.00 H new ATOM 0 HD1 TYR A 25 3.442 9.509 4.600 1.00 0.00 H new ATOM 0 HD2 TYR A 25 4.354 5.405 5.300 1.00 0.00 H new ATOM 0 HE1 TYR A 25 5.522 10.165 5.729 1.00 0.00 H new ATOM 0 HE2 TYR A 25 6.432 6.058 6.432 1.00 0.00 H new ATOM 0 HH TYR A 25 7.739 7.715 7.086 1.00 0.00 H new ATOM 368 N ASN A 26 4.889 6.602 1.811 1.00 0.00 N ATOM 369 CA ASN A 26 6.138 5.921 1.493 1.00 0.00 C ATOM 370 C ASN A 26 7.087 5.938 2.688 1.00 0.00 C ATOM 371 O ASN A 26 7.342 6.988 3.275 1.00 0.00 O ATOM 372 CB ASN A 26 6.810 6.580 0.286 1.00 0.00 C ATOM 373 CG ASN A 26 7.612 5.594 -0.541 1.00 0.00 C ATOM 374 OD1 ASN A 26 8.785 5.822 -0.833 1.00 0.00 O ATOM 375 ND2 ASN A 26 6.980 4.489 -0.922 1.00 0.00 N ATOM 0 H ASN A 26 4.870 7.589 1.556 1.00 0.00 H new ATOM 0 HA ASN A 26 5.905 4.884 1.250 1.00 0.00 H new ATOM 0 HB2 ASN A 26 6.049 7.042 -0.343 1.00 0.00 H new ATOM 0 HB3 ASN A 26 7.466 7.379 0.631 1.00 0.00 H new ATOM 0 HD21 ASN A 26 7.469 3.789 -1.480 1.00 0.00 H new ATOM 0 HD22 ASN A 26 6.006 4.341 -0.657 1.00 0.00 H new ATOM 382 N ALA A 27 7.607 4.766 3.041 1.00 0.00 N ATOM 383 CA ALA A 27 8.528 4.647 4.164 1.00 0.00 C ATOM 384 C ALA A 27 9.949 5.013 3.749 1.00 0.00 C ATOM 385 O ALA A 27 10.791 5.323 4.592 1.00 0.00 O ATOM 386 CB ALA A 27 8.489 3.235 4.730 1.00 0.00 C ATOM 0 H ALA A 27 7.406 3.886 2.565 1.00 0.00 H new ATOM 0 HA ALA A 27 8.212 5.346 4.938 1.00 0.00 H new ATOM 0 HB1 ALA A 27 9.182 3.160 5.568 1.00 0.00 H new ATOM 0 HB2 ALA A 27 7.479 3.008 5.072 1.00 0.00 H new ATOM 0 HB3 ALA A 27 8.778 2.524 3.956 1.00 0.00 H new ATOM 392 N ARG A 28 10.209 4.976 2.446 1.00 0.00 N ATOM 393 CA ARG A 28 11.528 5.304 1.921 1.00 0.00 C ATOM 394 C ARG A 28 11.688 6.812 1.752 1.00 0.00 C ATOM 395 O ARG A 28 12.716 7.383 2.119 1.00 0.00 O ATOM 396 CB ARG A 28 11.754 4.602 0.579 1.00 0.00 C ATOM 397 CG ARG A 28 13.154 4.796 0.020 1.00 0.00 C ATOM 398 CD ARG A 28 13.270 6.101 -0.752 1.00 0.00 C ATOM 399 NE ARG A 28 14.540 6.204 -1.465 1.00 0.00 N ATOM 400 CZ ARG A 28 15.688 6.525 -0.879 1.00 0.00 C ATOM 401 NH1 ARG A 28 15.725 6.772 0.423 1.00 0.00 N ATOM 402 NH2 ARG A 28 16.803 6.599 -1.596 1.00 0.00 N ATOM 0 H ARG A 28 9.523 4.722 1.735 1.00 0.00 H new ATOM 0 HA ARG A 28 12.273 4.956 2.636 1.00 0.00 H new ATOM 0 HB2 ARG A 28 11.564 3.535 0.700 1.00 0.00 H new ATOM 0 HB3 ARG A 28 11.028 4.975 -0.144 1.00 0.00 H new ATOM 0 HG2 ARG A 28 13.877 4.789 0.836 1.00 0.00 H new ATOM 0 HG3 ARG A 28 13.404 3.961 -0.635 1.00 0.00 H new ATOM 0 HD2 ARG A 28 12.448 6.175 -1.464 1.00 0.00 H new ATOM 0 HD3 ARG A 28 13.172 6.940 -0.063 1.00 0.00 H new ATOM 0 HE ARG A 28 14.546 6.019 -2.468 1.00 0.00 H new ATOM 0 HH11 ARG A 28 14.871 6.716 0.977 1.00 0.00 H new ATOM 0 HH12 ARG A 28 16.608 7.018 0.870 1.00 0.00 H new ATOM 0 HH21 ARG A 28 16.779 6.409 -2.598 1.00 0.00 H new ATOM 0 HH22 ARG A 28 17.684 6.846 -1.145 1.00 0.00 H new ATOM 416 N THR A 29 10.665 7.451 1.192 1.00 0.00 N ATOM 417 CA THR A 29 10.692 8.892 0.973 1.00 0.00 C ATOM 418 C THR A 29 9.997 9.633 2.109 1.00 0.00 C ATOM 419 O THR A 29 10.194 10.835 2.290 1.00 0.00 O ATOM 420 CB THR A 29 10.021 9.270 -0.359 1.00 0.00 C ATOM 421 OG1 THR A 29 8.597 9.196 -0.229 1.00 0.00 O ATOM 422 CG2 THR A 29 10.481 8.347 -1.479 1.00 0.00 C ATOM 0 H THR A 29 9.808 6.993 0.882 1.00 0.00 H new ATOM 0 HA THR A 29 11.741 9.187 0.939 1.00 0.00 H new ATOM 0 HB THR A 29 10.311 10.291 -0.609 1.00 0.00 H new ATOM 0 HG1 THR A 29 8.178 9.440 -1.081 1.00 0.00 H new ATOM 0 HG21 THR A 29 9.993 8.634 -2.410 1.00 0.00 H new ATOM 0 HG22 THR A 29 11.562 8.427 -1.596 1.00 0.00 H new ATOM 0 HG23 THR A 29 10.218 7.318 -1.234 1.00 0.00 H new ATOM 430 N ARG A 30 9.182 8.911 2.871 1.00 0.00 N ATOM 431 CA ARG A 30 8.456 9.502 3.989 1.00 0.00 C ATOM 432 C ARG A 30 7.428 10.513 3.495 1.00 0.00 C ATOM 433 O ARG A 30 7.187 11.533 4.140 1.00 0.00 O ATOM 434 CB ARG A 30 9.430 10.179 4.955 1.00 0.00 C ATOM 435 CG ARG A 30 10.586 9.287 5.380 1.00 0.00 C ATOM 436 CD ARG A 30 11.726 10.098 5.975 1.00 0.00 C ATOM 437 NE ARG A 30 11.425 10.555 7.329 1.00 0.00 N ATOM 438 CZ ARG A 30 11.998 11.612 7.893 1.00 0.00 C ATOM 439 NH1 ARG A 30 12.898 12.318 7.222 1.00 0.00 N ATOM 440 NH2 ARG A 30 11.672 11.964 9.130 1.00 0.00 N ATOM 0 H ARG A 30 9.008 7.915 2.735 1.00 0.00 H new ATOM 0 HA ARG A 30 7.931 8.703 4.513 1.00 0.00 H new ATOM 0 HB2 ARG A 30 9.829 11.077 4.485 1.00 0.00 H new ATOM 0 HB3 ARG A 30 8.884 10.500 5.842 1.00 0.00 H new ATOM 0 HG2 ARG A 30 10.235 8.559 6.112 1.00 0.00 H new ATOM 0 HG3 ARG A 30 10.949 8.725 4.519 1.00 0.00 H new ATOM 0 HD2 ARG A 30 12.632 9.492 5.990 1.00 0.00 H new ATOM 0 HD3 ARG A 30 11.929 10.959 5.339 1.00 0.00 H new ATOM 0 HE ARG A 30 10.737 10.033 7.872 1.00 0.00 H new ATOM 0 HH11 ARG A 30 13.151 12.049 6.271 1.00 0.00 H new ATOM 0 HH12 ARG A 30 13.337 13.130 7.657 1.00 0.00 H new ATOM 0 HH21 ARG A 30 10.981 11.423 9.649 1.00 0.00 H new ATOM 0 HH22 ARG A 30 12.113 12.776 9.562 1.00 0.00 H new ATOM 454 N GLU A 31 6.824 10.223 2.346 1.00 0.00 N ATOM 455 CA GLU A 31 5.822 11.110 1.765 1.00 0.00 C ATOM 456 C GLU A 31 4.460 10.424 1.703 1.00 0.00 C ATOM 457 O GLU A 31 4.337 9.237 2.002 1.00 0.00 O ATOM 458 CB GLU A 31 6.249 11.549 0.363 1.00 0.00 C ATOM 459 CG GLU A 31 7.292 12.653 0.362 1.00 0.00 C ATOM 460 CD GLU A 31 6.811 13.911 1.059 1.00 0.00 C ATOM 461 OE1 GLU A 31 6.135 14.732 0.403 1.00 0.00 O ATOM 462 OE2 GLU A 31 7.110 14.075 2.260 1.00 0.00 O ATOM 0 H GLU A 31 7.011 9.382 1.800 1.00 0.00 H new ATOM 0 HA GLU A 31 5.738 11.990 2.403 1.00 0.00 H new ATOM 0 HB2 GLU A 31 6.645 10.687 -0.174 1.00 0.00 H new ATOM 0 HB3 GLU A 31 5.371 11.890 -0.185 1.00 0.00 H new ATOM 0 HG2 GLU A 31 8.196 12.294 0.853 1.00 0.00 H new ATOM 0 HG3 GLU A 31 7.561 12.892 -0.667 1.00 0.00 H new ATOM 469 N SER A 32 3.440 11.181 1.312 1.00 0.00 N ATOM 470 CA SER A 32 2.086 10.648 1.214 1.00 0.00 C ATOM 471 C SER A 32 1.434 11.060 -0.103 1.00 0.00 C ATOM 472 O SER A 32 1.472 12.228 -0.488 1.00 0.00 O ATOM 473 CB SER A 32 1.238 11.135 2.390 1.00 0.00 C ATOM 474 OG SER A 32 1.328 10.244 3.488 1.00 0.00 O ATOM 0 H SER A 32 3.525 12.165 1.058 1.00 0.00 H new ATOM 0 HA SER A 32 2.147 9.560 1.245 1.00 0.00 H new ATOM 0 HB2 SER A 32 1.570 12.127 2.695 1.00 0.00 H new ATOM 0 HB3 SER A 32 0.198 11.229 2.078 1.00 0.00 H new ATOM 0 HG SER A 32 0.513 9.702 3.537 1.00 0.00 H new ATOM 480 N ALA A 33 0.836 10.091 -0.788 1.00 0.00 N ATOM 481 CA ALA A 33 0.174 10.351 -2.060 1.00 0.00 C ATOM 482 C ALA A 33 -1.001 9.403 -2.272 1.00 0.00 C ATOM 483 O ALA A 33 -0.850 8.184 -2.187 1.00 0.00 O ATOM 484 CB ALA A 33 1.167 10.229 -3.206 1.00 0.00 C ATOM 0 H ALA A 33 0.796 9.118 -0.483 1.00 0.00 H new ATOM 0 HA ALA A 33 -0.215 11.369 -2.037 1.00 0.00 H new ATOM 0 HB1 ALA A 33 0.659 10.426 -4.150 1.00 0.00 H new ATOM 0 HB2 ALA A 33 1.971 10.952 -3.069 1.00 0.00 H new ATOM 0 HB3 ALA A 33 1.583 9.222 -3.221 1.00 0.00 H new ATOM 490 N TRP A 34 -2.171 9.969 -2.544 1.00 0.00 N ATOM 491 CA TRP A 34 -3.372 9.174 -2.767 1.00 0.00 C ATOM 492 C TRP A 34 -3.030 7.851 -3.444 1.00 0.00 C ATOM 493 O TRP A 34 -3.281 6.776 -2.895 1.00 0.00 O ATOM 494 CB TRP A 34 -4.375 9.952 -3.620 1.00 0.00 C ATOM 495 CG TRP A 34 -4.866 11.206 -2.961 1.00 0.00 C ATOM 496 CD1 TRP A 34 -4.873 12.463 -3.494 1.00 0.00 C ATOM 497 CD2 TRP A 34 -5.421 11.322 -1.647 1.00 0.00 C ATOM 498 NE1 TRP A 34 -5.397 13.354 -2.590 1.00 0.00 N ATOM 499 CE2 TRP A 34 -5.743 12.679 -1.450 1.00 0.00 C ATOM 500 CE3 TRP A 34 -5.679 10.413 -0.618 1.00 0.00 C ATOM 501 CZ2 TRP A 34 -6.307 13.146 -0.265 1.00 0.00 C ATOM 502 CZ3 TRP A 34 -6.240 10.877 0.557 1.00 0.00 C ATOM 503 CH2 TRP A 34 -6.550 12.233 0.725 1.00 0.00 C ATOM 0 H TRP A 34 -2.313 10.976 -2.615 1.00 0.00 H new ATOM 0 HA TRP A 34 -3.821 8.961 -1.797 1.00 0.00 H new ATOM 0 HB2 TRP A 34 -3.910 10.208 -4.572 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -5.227 9.310 -3.844 1.00 0.00 H new ATOM 0 HD1 TRP A 34 -4.518 12.719 -4.482 1.00 0.00 H new ATOM 0 HE1 TRP A 34 -5.510 14.356 -2.743 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -5.444 9.366 -0.739 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -6.544 14.191 -0.132 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -6.443 10.183 1.359 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -6.989 12.564 1.654 1.00 0.00 H new ATOM 514 N THR A 35 -2.457 7.933 -4.641 1.00 0.00 N ATOM 515 CA THR A 35 -2.083 6.742 -5.393 1.00 0.00 C ATOM 516 C THR A 35 -0.572 6.538 -5.383 1.00 0.00 C ATOM 517 O THR A 35 0.188 7.466 -5.107 1.00 0.00 O ATOM 518 CB THR A 35 -2.568 6.823 -6.851 1.00 0.00 C ATOM 519 OG1 THR A 35 -2.228 5.620 -7.549 1.00 0.00 O ATOM 520 CG2 THR A 35 -1.952 8.018 -7.562 1.00 0.00 C ATOM 0 H THR A 35 -2.242 8.813 -5.110 1.00 0.00 H new ATOM 0 HA THR A 35 -2.565 5.895 -4.904 1.00 0.00 H new ATOM 0 HB THR A 35 -3.651 6.944 -6.843 1.00 0.00 H new ATOM 0 HG1 THR A 35 -2.542 5.679 -8.475 1.00 0.00 H new ATOM 0 HG21 THR A 35 -2.310 8.054 -8.591 1.00 0.00 H new ATOM 0 HG22 THR A 35 -2.238 8.935 -7.046 1.00 0.00 H new ATOM 0 HG23 THR A 35 -0.866 7.923 -7.559 1.00 0.00 H new ATOM 528 N LYS A 36 -0.143 5.317 -5.685 1.00 0.00 N ATOM 529 CA LYS A 36 1.278 4.991 -5.713 1.00 0.00 C ATOM 530 C LYS A 36 1.869 5.251 -7.095 1.00 0.00 C ATOM 531 O LYS A 36 1.217 5.063 -8.121 1.00 0.00 O ATOM 532 CB LYS A 36 1.494 3.527 -5.322 1.00 0.00 C ATOM 533 CG LYS A 36 0.874 3.157 -3.985 1.00 0.00 C ATOM 534 CD LYS A 36 0.718 1.653 -3.841 1.00 0.00 C ATOM 535 CE LYS A 36 0.037 1.286 -2.531 1.00 0.00 C ATOM 536 NZ LYS A 36 -0.074 -0.189 -2.357 1.00 0.00 N ATOM 0 H LYS A 36 -0.759 4.537 -5.914 1.00 0.00 H new ATOM 0 HA LYS A 36 1.786 5.632 -4.993 1.00 0.00 H new ATOM 0 HB2 LYS A 36 1.074 2.887 -6.098 1.00 0.00 H new ATOM 0 HB3 LYS A 36 2.564 3.323 -5.286 1.00 0.00 H new ATOM 0 HG2 LYS A 36 1.497 3.538 -3.176 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -0.101 3.636 -3.890 1.00 0.00 H new ATOM 0 HD2 LYS A 36 0.135 1.265 -4.676 1.00 0.00 H new ATOM 0 HD3 LYS A 36 1.698 1.178 -3.888 1.00 0.00 H new ATOM 0 HE2 LYS A 36 0.600 1.708 -1.699 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -0.958 1.731 -2.502 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -0.543 -0.398 -1.453 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -0.633 -0.590 -3.138 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 0.876 -0.611 -2.359 1.00 0.00 H new ATOM 550 N PRO A 37 3.135 5.695 -7.123 1.00 0.00 N ATOM 551 CA PRO A 37 3.843 5.988 -8.374 1.00 0.00 C ATOM 552 C PRO A 37 4.162 4.727 -9.169 1.00 0.00 C ATOM 553 O PRO A 37 4.184 3.625 -8.621 1.00 0.00 O ATOM 554 CB PRO A 37 5.132 6.663 -7.901 1.00 0.00 C ATOM 555 CG PRO A 37 5.345 6.149 -6.519 1.00 0.00 C ATOM 556 CD PRO A 37 3.973 5.942 -5.939 1.00 0.00 C ATOM 0 HA PRO A 37 3.245 6.603 -9.047 1.00 0.00 H new ATOM 0 HB2 PRO A 37 5.971 6.412 -8.550 1.00 0.00 H new ATOM 0 HB3 PRO A 37 5.036 7.749 -7.909 1.00 0.00 H new ATOM 0 HG2 PRO A 37 5.908 5.216 -6.532 1.00 0.00 H new ATOM 0 HG3 PRO A 37 5.918 6.859 -5.922 1.00 0.00 H new ATOM 0 HD2 PRO A 37 3.952 5.099 -5.249 1.00 0.00 H new ATOM 0 HD3 PRO A 37 3.636 6.817 -5.384 1.00 0.00 H new ATOM 564 N ASP A 38 4.408 4.896 -10.463 1.00 0.00 N ATOM 565 CA ASP A 38 4.728 3.771 -11.334 1.00 0.00 C ATOM 566 C ASP A 38 6.233 3.527 -11.377 1.00 0.00 C ATOM 567 O ASP A 38 7.015 4.313 -10.842 1.00 0.00 O ATOM 568 CB ASP A 38 4.200 4.025 -12.748 1.00 0.00 C ATOM 569 CG ASP A 38 4.122 2.757 -13.574 1.00 0.00 C ATOM 570 OD1 ASP A 38 3.799 1.695 -13.002 1.00 0.00 O ATOM 571 OD2 ASP A 38 4.386 2.826 -14.792 1.00 0.00 O ATOM 0 H ASP A 38 4.392 5.801 -10.932 1.00 0.00 H new ATOM 0 HA ASP A 38 4.245 2.882 -10.928 1.00 0.00 H new ATOM 0 HB2 ASP A 38 3.210 4.477 -12.687 1.00 0.00 H new ATOM 0 HB3 ASP A 38 4.848 4.743 -13.251 1.00 0.00 H new ATOM 576 N GLY A 39 6.633 2.433 -12.017 1.00 0.00 N ATOM 577 CA GLY A 39 8.044 2.105 -12.116 1.00 0.00 C ATOM 578 C GLY A 39 8.733 2.095 -10.766 1.00 0.00 C ATOM 579 O GLY A 39 9.700 2.825 -10.550 1.00 0.00 O ATOM 0 H GLY A 39 6.006 1.768 -12.469 1.00 0.00 H new ATOM 0 HA2 GLY A 39 8.154 1.127 -12.584 1.00 0.00 H new ATOM 0 HA3 GLY A 39 8.537 2.827 -12.767 1.00 0.00 H new ATOM 583 N VAL A 40 8.233 1.266 -9.855 1.00 0.00 N ATOM 584 CA VAL A 40 8.808 1.164 -8.519 1.00 0.00 C ATOM 585 C VAL A 40 9.285 -0.255 -8.232 1.00 0.00 C ATOM 586 O VAL A 40 8.585 -1.226 -8.518 1.00 0.00 O ATOM 587 CB VAL A 40 7.792 1.579 -7.438 1.00 0.00 C ATOM 588 CG1 VAL A 40 8.392 1.420 -6.049 1.00 0.00 C ATOM 589 CG2 VAL A 40 7.327 3.010 -7.666 1.00 0.00 C ATOM 0 H VAL A 40 7.432 0.656 -10.018 1.00 0.00 H new ATOM 0 HA VAL A 40 9.659 1.844 -8.489 1.00 0.00 H new ATOM 0 HB VAL A 40 6.925 0.923 -7.509 1.00 0.00 H new ATOM 0 HG11 VAL A 40 7.659 1.718 -5.300 1.00 0.00 H new ATOM 0 HG12 VAL A 40 8.670 0.378 -5.890 1.00 0.00 H new ATOM 0 HG13 VAL A 40 9.277 2.050 -5.961 1.00 0.00 H new ATOM 0 HG21 VAL A 40 6.610 3.287 -6.893 1.00 0.00 H new ATOM 0 HG22 VAL A 40 8.184 3.682 -7.623 1.00 0.00 H new ATOM 0 HG23 VAL A 40 6.854 3.087 -8.645 1.00 0.00 H new TER 599 VAL A 40