USER MOD reduce.3.24.130724 H: found=0, std=0, add=377, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 375 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 GLY N :NH3+ -117:sc= 0.0842 (180deg=0) USER MOD Single : A 2 SER OG : rot 67:sc= 0.981 USER MOD Single : A 3 SER OG : rot 40:sc= 0.483 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 10:sc= 0.227 USER MOD Single : A 9 ASN : amide:sc= -2.51! C(o=-2.5!,f=-5.7!) USER MOD Single : A 11 GLN : amide:sc= -0.044 K(o=-0.044,f=-1.5!) USER MOD Single : A 12 MET CE :methyl 154:sc= -0.0947 (180deg=-0.139) USER MOD Single : A 14 GLN : amide:sc= -0.0361 X(o=-0.036,f=-0.036) USER MOD Single : A 18 ASN : amide:sc= -0.889 K(o=-0.89,f=-1.5!) USER MOD Single : A 21 CYS SG : rot -150:sc= -0.0407 USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 152:sc= -0.461 (180deg=-0.854) USER MOD Single : A 32 GLN : amide:sc= -0.0951 X(o=-0.095,f=-0.095) USER MOD Single : A 33 THR OG1 : rot -71:sc= 0.855 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 37 SER OG : rot 180:sc=0.000589 USER MOD Single : A 44 TYR OH : rot 180:sc= -0.284 USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 49 SER OG : rot -103:sc= 0.722 USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 53 SER OG : rot -7:sc= 0.509! USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 7.269 17.795 13.109 1.00 0.00 N ATOM 2 CA GLY A 1 6.428 16.800 12.471 1.00 0.00 C ATOM 3 C GLY A 1 6.313 15.528 13.288 1.00 0.00 C ATOM 4 O GLY A 1 7.036 15.344 14.267 1.00 0.00 O ATOM 0 H1 GLY A 1 6.702 18.638 13.332 1.00 0.00 H new ATOM 0 H2 GLY A 1 7.666 17.403 13.987 1.00 0.00 H new ATOM 0 H3 GLY A 1 8.043 18.059 12.467 1.00 0.00 H new ATOM 0 HA2 GLY A 1 5.434 17.217 12.312 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.834 16.561 11.488 1.00 0.00 H new ATOM 8 N SER A 2 5.402 14.648 12.885 1.00 0.00 N ATOM 9 CA SER A 2 5.191 13.389 13.591 1.00 0.00 C ATOM 10 C SER A 2 5.284 13.590 15.100 1.00 0.00 C ATOM 11 O SER A 2 5.893 12.788 15.808 1.00 0.00 O ATOM 12 CB SER A 2 6.218 12.349 13.139 1.00 0.00 C ATOM 13 OG SER A 2 7.433 12.487 13.856 1.00 0.00 O ATOM 0 H SER A 2 4.798 14.783 12.074 1.00 0.00 H new ATOM 0 HA SER A 2 4.190 13.029 13.351 1.00 0.00 H new ATOM 0 HB2 SER A 2 5.816 11.347 13.289 1.00 0.00 H new ATOM 0 HB3 SER A 2 6.407 12.460 12.071 1.00 0.00 H new ATOM 0 HG SER A 2 7.284 12.262 14.798 1.00 0.00 H new ATOM 19 N SER A 3 4.676 14.667 15.586 1.00 0.00 N ATOM 20 CA SER A 3 4.692 14.977 17.011 1.00 0.00 C ATOM 21 C SER A 3 3.352 14.639 17.656 1.00 0.00 C ATOM 22 O SER A 3 3.300 14.056 18.738 1.00 0.00 O ATOM 23 CB SER A 3 5.017 16.456 17.229 1.00 0.00 C ATOM 24 OG SER A 3 6.333 16.758 16.799 1.00 0.00 O ATOM 0 H SER A 3 4.166 15.340 15.014 1.00 0.00 H new ATOM 0 HA SER A 3 5.465 14.369 17.481 1.00 0.00 H new ATOM 0 HB2 SER A 3 4.302 17.073 16.684 1.00 0.00 H new ATOM 0 HB3 SER A 3 4.911 16.703 18.285 1.00 0.00 H new ATOM 0 HG SER A 3 6.525 16.274 15.968 1.00 0.00 H new ATOM 30 N GLY A 4 2.267 15.009 16.982 1.00 0.00 N ATOM 31 CA GLY A 4 0.940 14.737 17.504 1.00 0.00 C ATOM 32 C GLY A 4 0.194 13.706 16.681 1.00 0.00 C ATOM 33 O GLY A 4 0.750 12.668 16.321 1.00 0.00 O ATOM 0 H GLY A 4 2.283 15.492 16.084 1.00 0.00 H new ATOM 0 HA2 GLY A 4 1.022 14.386 18.533 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.366 15.663 17.528 1.00 0.00 H new ATOM 37 N SER A 5 -1.070 13.991 16.383 1.00 0.00 N ATOM 38 CA SER A 5 -1.896 13.078 15.602 1.00 0.00 C ATOM 39 C SER A 5 -1.575 13.192 14.115 1.00 0.00 C ATOM 40 O SER A 5 -1.091 14.225 13.650 1.00 0.00 O ATOM 41 CB SER A 5 -3.379 13.368 15.839 1.00 0.00 C ATOM 42 OG SER A 5 -3.708 13.249 17.212 1.00 0.00 O ATOM 0 H SER A 5 -1.544 14.847 16.671 1.00 0.00 H new ATOM 0 HA SER A 5 -1.676 12.061 15.927 1.00 0.00 H new ATOM 0 HB2 SER A 5 -3.617 14.373 15.491 1.00 0.00 H new ATOM 0 HB3 SER A 5 -3.986 12.676 15.255 1.00 0.00 H new ATOM 0 HG SER A 5 -4.661 13.441 17.338 1.00 0.00 H new ATOM 48 N SER A 6 -1.849 12.124 13.373 1.00 0.00 N ATOM 49 CA SER A 6 -1.587 12.102 11.938 1.00 0.00 C ATOM 50 C SER A 6 -2.600 11.221 11.214 1.00 0.00 C ATOM 51 O SER A 6 -3.262 10.384 11.827 1.00 0.00 O ATOM 52 CB SER A 6 -0.168 11.597 11.665 1.00 0.00 C ATOM 53 OG SER A 6 0.791 12.605 11.930 1.00 0.00 O ATOM 0 H SER A 6 -2.252 11.263 13.741 1.00 0.00 H new ATOM 0 HA SER A 6 -1.682 13.120 11.561 1.00 0.00 H new ATOM 0 HB2 SER A 6 0.036 10.724 12.285 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.086 11.277 10.626 1.00 0.00 H new ATOM 0 HG SER A 6 0.357 13.358 12.382 1.00 0.00 H new ATOM 59 N GLY A 7 -2.717 11.418 9.904 1.00 0.00 N ATOM 60 CA GLY A 7 -3.652 10.635 9.117 1.00 0.00 C ATOM 61 C GLY A 7 -3.056 10.170 7.803 1.00 0.00 C ATOM 62 O GLY A 7 -2.389 10.938 7.109 1.00 0.00 O ATOM 0 H GLY A 7 -2.181 12.105 9.374 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.971 9.768 9.695 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -4.543 11.231 8.918 1.00 0.00 H new ATOM 66 N VAL A 8 -3.295 8.909 7.460 1.00 0.00 N ATOM 67 CA VAL A 8 -2.777 8.342 6.220 1.00 0.00 C ATOM 68 C VAL A 8 -3.641 8.742 5.030 1.00 0.00 C ATOM 69 O VAL A 8 -4.869 8.726 5.108 1.00 0.00 O ATOM 70 CB VAL A 8 -2.703 6.805 6.293 1.00 0.00 C ATOM 71 CG1 VAL A 8 -2.210 6.231 4.974 1.00 0.00 C ATOM 72 CG2 VAL A 8 -1.806 6.370 7.442 1.00 0.00 C ATOM 0 H VAL A 8 -3.844 8.260 8.023 1.00 0.00 H new ATOM 0 HA VAL A 8 -1.771 8.741 6.086 1.00 0.00 H new ATOM 0 HB VAL A 8 -3.705 6.418 6.478 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -2.164 5.144 5.045 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -2.895 6.514 4.175 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -1.217 6.623 4.755 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -1.765 5.281 7.479 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -0.802 6.766 7.290 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -2.208 6.750 8.381 1.00 0.00 H new ATOM 82 N ASN A 9 -2.991 9.101 3.927 1.00 0.00 N ATOM 83 CA ASN A 9 -3.700 9.505 2.719 1.00 0.00 C ATOM 84 C ASN A 9 -4.722 8.449 2.309 1.00 0.00 C ATOM 85 O ASN A 9 -4.416 7.543 1.534 1.00 0.00 O ATOM 86 CB ASN A 9 -2.710 9.744 1.577 1.00 0.00 C ATOM 87 CG ASN A 9 -3.202 10.788 0.593 1.00 0.00 C ATOM 88 OD1 ASN A 9 -4.318 10.698 0.083 1.00 0.00 O ATOM 89 ND2 ASN A 9 -2.368 11.785 0.323 1.00 0.00 N ATOM 0 H ASN A 9 -1.974 9.120 3.846 1.00 0.00 H new ATOM 0 HA ASN A 9 -4.229 10.434 2.932 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -1.753 10.061 1.990 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -2.535 8.806 1.050 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -2.644 12.517 -0.331 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -1.452 11.819 0.770 1.00 0.00 H new ATOM 96 N ARG A 10 -5.936 8.574 2.833 1.00 0.00 N ATOM 97 CA ARG A 10 -7.004 7.630 2.522 1.00 0.00 C ATOM 98 C ARG A 10 -7.136 7.438 1.015 1.00 0.00 C ATOM 99 O ARG A 10 -7.638 6.413 0.553 1.00 0.00 O ATOM 100 CB ARG A 10 -8.331 8.120 3.104 1.00 0.00 C ATOM 101 CG ARG A 10 -8.895 9.339 2.393 1.00 0.00 C ATOM 102 CD ARG A 10 -8.315 10.628 2.952 1.00 0.00 C ATOM 103 NE ARG A 10 -8.482 10.721 4.400 1.00 0.00 N ATOM 104 CZ ARG A 10 -7.781 11.545 5.170 1.00 0.00 C ATOM 105 NH1 ARG A 10 -6.869 12.345 4.633 1.00 0.00 N ATOM 106 NH2 ARG A 10 -7.991 11.572 6.480 1.00 0.00 N ATOM 0 H ARG A 10 -6.206 9.319 3.475 1.00 0.00 H new ATOM 0 HA ARG A 10 -6.751 6.670 2.972 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -9.060 7.311 3.055 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -8.190 8.358 4.158 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -8.677 9.273 1.327 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -9.980 9.352 2.496 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -7.255 10.685 2.705 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -8.800 11.480 2.476 1.00 0.00 H new ATOM 0 HE ARG A 10 -9.176 10.120 4.844 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -6.705 12.328 3.626 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -6.332 12.977 5.227 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -8.692 10.959 6.897 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -7.452 12.206 7.070 1.00 0.00 H new ATOM 120 N GLN A 11 -6.684 8.430 0.254 1.00 0.00 N ATOM 121 CA GLN A 11 -6.754 8.369 -1.201 1.00 0.00 C ATOM 122 C GLN A 11 -5.691 7.428 -1.758 1.00 0.00 C ATOM 123 O GLN A 11 -5.951 6.663 -2.687 1.00 0.00 O ATOM 124 CB GLN A 11 -6.580 9.766 -1.800 1.00 0.00 C ATOM 125 CG GLN A 11 -7.030 9.867 -3.248 1.00 0.00 C ATOM 126 CD GLN A 11 -8.537 9.947 -3.387 1.00 0.00 C ATOM 127 OE1 GLN A 11 -9.255 10.112 -2.400 1.00 0.00 O ATOM 128 NE2 GLN A 11 -9.026 9.830 -4.616 1.00 0.00 N ATOM 0 H GLN A 11 -6.266 9.285 0.621 1.00 0.00 H new ATOM 0 HA GLN A 11 -7.735 7.983 -1.477 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -7.144 10.482 -1.202 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -5.530 10.053 -1.733 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -6.580 10.749 -3.704 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -6.664 9.001 -3.799 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -8.394 9.694 -5.405 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -10.033 9.876 -4.771 1.00 0.00 H new ATOM 137 N MET A 12 -4.494 7.490 -1.185 1.00 0.00 N ATOM 138 CA MET A 12 -3.391 6.642 -1.625 1.00 0.00 C ATOM 139 C MET A 12 -3.710 5.170 -1.387 1.00 0.00 C ATOM 140 O MET A 12 -3.121 4.287 -2.013 1.00 0.00 O ATOM 141 CB MET A 12 -2.103 7.023 -0.892 1.00 0.00 C ATOM 142 CG MET A 12 -1.568 8.392 -1.276 1.00 0.00 C ATOM 143 SD MET A 12 0.056 8.727 -0.566 1.00 0.00 S ATOM 144 CE MET A 12 1.013 9.047 -2.046 1.00 0.00 C ATOM 0 H MET A 12 -4.262 8.118 -0.415 1.00 0.00 H new ATOM 0 HA MET A 12 -3.250 6.796 -2.695 1.00 0.00 H new ATOM 0 HB2 MET A 12 -2.286 7.002 0.182 1.00 0.00 H new ATOM 0 HB3 MET A 12 -1.340 6.272 -1.100 1.00 0.00 H new ATOM 0 HG2 MET A 12 -1.507 8.463 -2.362 1.00 0.00 H new ATOM 0 HG3 MET A 12 -2.270 9.158 -0.946 1.00 0.00 H new ATOM 0 HE1 MET A 12 1.857 9.693 -1.801 1.00 0.00 H new ATOM 0 HE2 MET A 12 1.383 8.105 -2.451 1.00 0.00 H new ATOM 0 HE3 MET A 12 0.383 9.539 -2.787 1.00 0.00 H new ATOM 154 N LEU A 13 -4.644 4.910 -0.478 1.00 0.00 N ATOM 155 CA LEU A 13 -5.041 3.544 -0.157 1.00 0.00 C ATOM 156 C LEU A 13 -5.941 2.968 -1.246 1.00 0.00 C ATOM 157 O LEU A 13 -5.592 1.982 -1.895 1.00 0.00 O ATOM 158 CB LEU A 13 -5.763 3.505 1.191 1.00 0.00 C ATOM 159 CG LEU A 13 -6.137 2.117 1.712 1.00 0.00 C ATOM 160 CD1 LEU A 13 -7.520 1.718 1.222 1.00 0.00 C ATOM 161 CD2 LEU A 13 -5.100 1.089 1.283 1.00 0.00 C ATOM 0 H LEU A 13 -5.140 5.628 0.050 1.00 0.00 H new ATOM 0 HA LEU A 13 -4.139 2.935 -0.097 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -5.131 3.992 1.934 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -6.674 4.098 1.110 1.00 0.00 H new ATOM 0 HG LEU A 13 -6.156 2.152 2.801 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -7.769 0.727 1.603 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -8.255 2.439 1.579 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -7.529 1.701 0.132 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -5.382 0.107 1.663 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -5.049 1.056 0.195 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -4.125 1.366 1.684 1.00 0.00 H new ATOM 173 N GLN A 14 -7.098 3.592 -1.441 1.00 0.00 N ATOM 174 CA GLN A 14 -8.047 3.141 -2.452 1.00 0.00 C ATOM 175 C GLN A 14 -7.330 2.782 -3.750 1.00 0.00 C ATOM 176 O GLN A 14 -7.840 2.005 -4.556 1.00 0.00 O ATOM 177 CB GLN A 14 -9.094 4.225 -2.718 1.00 0.00 C ATOM 178 CG GLN A 14 -10.180 3.796 -3.692 1.00 0.00 C ATOM 179 CD GLN A 14 -11.069 2.703 -3.131 1.00 0.00 C ATOM 180 OE1 GLN A 14 -11.806 2.920 -2.169 1.00 0.00 O ATOM 181 NE2 GLN A 14 -11.003 1.521 -3.731 1.00 0.00 N ATOM 0 H GLN A 14 -7.401 4.410 -0.913 1.00 0.00 H new ATOM 0 HA GLN A 14 -8.545 2.248 -2.074 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -9.557 4.511 -1.774 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -8.596 5.112 -3.110 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -10.792 4.660 -3.951 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -9.717 3.445 -4.614 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -10.378 1.387 -4.525 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -11.578 0.747 -3.398 1.00 0.00 H new ATOM 190 N GLU A 15 -6.145 3.352 -3.943 1.00 0.00 N ATOM 191 CA GLU A 15 -5.359 3.091 -5.143 1.00 0.00 C ATOM 192 C GLU A 15 -4.561 1.799 -5.001 1.00 0.00 C ATOM 193 O GLU A 15 -4.806 0.823 -5.712 1.00 0.00 O ATOM 194 CB GLU A 15 -4.412 4.260 -5.424 1.00 0.00 C ATOM 195 CG GLU A 15 -3.483 4.021 -6.601 1.00 0.00 C ATOM 196 CD GLU A 15 -4.228 3.638 -7.865 1.00 0.00 C ATOM 197 OE1 GLU A 15 -4.970 4.490 -8.398 1.00 0.00 O ATOM 198 OE2 GLU A 15 -4.069 2.487 -8.321 1.00 0.00 O ATOM 0 H GLU A 15 -5.708 3.997 -3.284 1.00 0.00 H new ATOM 0 HA GLU A 15 -6.048 2.982 -5.980 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -5.002 5.157 -5.614 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -3.814 4.454 -4.534 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -2.899 4.923 -6.787 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -2.777 3.231 -6.347 1.00 0.00 H new ATOM 205 N LEU A 16 -3.605 1.799 -4.078 1.00 0.00 N ATOM 206 CA LEU A 16 -2.770 0.627 -3.842 1.00 0.00 C ATOM 207 C LEU A 16 -3.625 -0.619 -3.637 1.00 0.00 C ATOM 208 O LEU A 16 -3.282 -1.705 -4.107 1.00 0.00 O ATOM 209 CB LEU A 16 -1.875 0.852 -2.622 1.00 0.00 C ATOM 210 CG LEU A 16 -2.543 0.675 -1.258 1.00 0.00 C ATOM 211 CD1 LEU A 16 -2.445 -0.772 -0.799 1.00 0.00 C ATOM 212 CD2 LEU A 16 -1.915 1.606 -0.231 1.00 0.00 C ATOM 0 H LEU A 16 -3.389 2.598 -3.481 1.00 0.00 H new ATOM 0 HA LEU A 16 -2.144 0.474 -4.721 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -1.032 0.164 -2.683 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -1.468 1.862 -2.676 1.00 0.00 H new ATOM 0 HG LEU A 16 -3.598 0.933 -1.356 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -2.926 -0.879 0.173 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -2.943 -1.418 -1.523 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -1.396 -1.058 -0.719 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -2.403 1.466 0.733 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.853 1.380 -0.136 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -2.039 2.640 -0.554 1.00 0.00 H new ATOM 224 N VAL A 17 -4.742 -0.456 -2.935 1.00 0.00 N ATOM 225 CA VAL A 17 -5.648 -1.567 -2.670 1.00 0.00 C ATOM 226 C VAL A 17 -6.284 -2.076 -3.959 1.00 0.00 C ATOM 227 O VAL A 17 -6.586 -3.261 -4.088 1.00 0.00 O ATOM 228 CB VAL A 17 -6.762 -1.160 -1.687 1.00 0.00 C ATOM 229 CG1 VAL A 17 -7.891 -0.454 -2.422 1.00 0.00 C ATOM 230 CG2 VAL A 17 -7.282 -2.378 -0.939 1.00 0.00 C ATOM 0 H VAL A 17 -5.041 0.435 -2.539 1.00 0.00 H new ATOM 0 HA VAL A 17 -5.052 -2.363 -2.223 1.00 0.00 H new ATOM 0 HB VAL A 17 -6.344 -0.465 -0.959 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -8.669 -0.174 -1.711 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -7.504 0.442 -2.908 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -8.310 -1.123 -3.174 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -8.068 -2.073 -0.249 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -7.684 -3.098 -1.652 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -6.467 -2.837 -0.380 1.00 0.00 H new ATOM 240 N ASN A 18 -6.483 -1.171 -4.912 1.00 0.00 N ATOM 241 CA ASN A 18 -7.083 -1.528 -6.192 1.00 0.00 C ATOM 242 C ASN A 18 -6.233 -2.564 -6.921 1.00 0.00 C ATOM 243 O ASN A 18 -6.756 -3.423 -7.631 1.00 0.00 O ATOM 244 CB ASN A 18 -7.251 -0.283 -7.066 1.00 0.00 C ATOM 245 CG ASN A 18 -8.127 -0.540 -8.277 1.00 0.00 C ATOM 246 OD1 ASN A 18 -8.274 -1.679 -8.719 1.00 0.00 O ATOM 247 ND2 ASN A 18 -8.714 0.521 -8.818 1.00 0.00 N ATOM 0 H ASN A 18 -6.237 -0.185 -4.822 1.00 0.00 H new ATOM 0 HA ASN A 18 -8.064 -1.961 -5.997 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -7.686 0.520 -6.470 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -6.271 0.060 -7.396 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -9.316 0.410 -9.634 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -8.563 1.447 -8.417 1.00 0.00 H new ATOM 254 N ALA A 19 -4.919 -2.477 -6.740 1.00 0.00 N ATOM 255 CA ALA A 19 -3.996 -3.407 -7.378 1.00 0.00 C ATOM 256 C ALA A 19 -4.205 -4.827 -6.862 1.00 0.00 C ATOM 257 O ALA A 19 -4.149 -5.790 -7.626 1.00 0.00 O ATOM 258 CB ALA A 19 -2.559 -2.966 -7.148 1.00 0.00 C ATOM 0 H ALA A 19 -4.470 -1.771 -6.156 1.00 0.00 H new ATOM 0 HA ALA A 19 -4.198 -3.404 -8.449 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -1.881 -3.670 -7.630 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.411 -1.972 -7.571 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.353 -2.939 -6.078 1.00 0.00 H new ATOM 264 N GLY A 20 -4.445 -4.950 -5.560 1.00 0.00 N ATOM 265 CA GLY A 20 -4.657 -6.256 -4.964 1.00 0.00 C ATOM 266 C GLY A 20 -3.879 -6.439 -3.676 1.00 0.00 C ATOM 267 O GLY A 20 -3.412 -7.538 -3.376 1.00 0.00 O ATOM 0 H GLY A 20 -4.496 -4.168 -4.907 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -5.720 -6.393 -4.765 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -4.363 -7.028 -5.675 1.00 0.00 H new ATOM 271 N CYS A 21 -3.738 -5.360 -2.914 1.00 0.00 N ATOM 272 CA CYS A 21 -3.009 -5.406 -1.651 1.00 0.00 C ATOM 273 C CYS A 21 -3.956 -5.226 -0.470 1.00 0.00 C ATOM 274 O CYS A 21 -4.723 -4.264 -0.417 1.00 0.00 O ATOM 275 CB CYS A 21 -1.928 -4.325 -1.623 1.00 0.00 C ATOM 276 SG CYS A 21 -0.334 -4.858 -2.289 1.00 0.00 S ATOM 0 H CYS A 21 -4.119 -4.443 -3.148 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.536 -6.385 -1.568 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.277 -3.463 -2.191 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.787 -3.993 -0.594 1.00 0.00 H new ATOM 0 HG CYS A 21 0.623 -4.208 -1.696 1.00 0.00 H new ATOM 282 N ASP A 22 -3.899 -6.158 0.475 1.00 0.00 N ATOM 283 CA ASP A 22 -4.753 -6.103 1.656 1.00 0.00 C ATOM 284 C ASP A 22 -4.973 -4.660 2.101 1.00 0.00 C ATOM 285 O ASP A 22 -4.108 -3.805 1.914 1.00 0.00 O ATOM 286 CB ASP A 22 -4.134 -6.912 2.797 1.00 0.00 C ATOM 287 CG ASP A 22 -2.618 -6.879 2.775 1.00 0.00 C ATOM 288 OD1 ASP A 22 -2.055 -5.934 2.185 1.00 0.00 O ATOM 289 OD2 ASP A 22 -1.996 -7.798 3.347 1.00 0.00 O ATOM 0 H ASP A 22 -3.270 -6.961 0.446 1.00 0.00 H new ATOM 0 HA ASP A 22 -5.719 -6.536 1.396 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -4.489 -6.520 3.750 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -4.473 -7.946 2.731 1.00 0.00 H new ATOM 294 N GLN A 23 -6.135 -4.398 2.689 1.00 0.00 N ATOM 295 CA GLN A 23 -6.469 -3.059 3.158 1.00 0.00 C ATOM 296 C GLN A 23 -5.853 -2.792 4.528 1.00 0.00 C ATOM 297 O GLN A 23 -5.109 -1.829 4.706 1.00 0.00 O ATOM 298 CB GLN A 23 -7.987 -2.882 3.225 1.00 0.00 C ATOM 299 CG GLN A 23 -8.439 -1.438 3.079 1.00 0.00 C ATOM 300 CD GLN A 23 -9.793 -1.183 3.711 1.00 0.00 C ATOM 301 OE1 GLN A 23 -9.887 -0.860 4.895 1.00 0.00 O ATOM 302 NE2 GLN A 23 -10.851 -1.327 2.922 1.00 0.00 N ATOM 0 H GLN A 23 -6.861 -5.095 2.852 1.00 0.00 H new ATOM 0 HA GLN A 23 -6.058 -2.341 2.449 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -8.449 -3.480 2.439 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -8.348 -3.272 4.176 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -7.699 -0.782 3.537 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -8.482 -1.180 2.021 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -10.727 -1.596 1.946 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -11.788 -1.168 3.292 1.00 0.00 H new ATOM 311 N GLU A 24 -6.169 -3.653 5.491 1.00 0.00 N ATOM 312 CA GLU A 24 -5.646 -3.508 6.844 1.00 0.00 C ATOM 313 C GLU A 24 -4.141 -3.260 6.823 1.00 0.00 C ATOM 314 O GLU A 24 -3.654 -2.286 7.396 1.00 0.00 O ATOM 315 CB GLU A 24 -5.956 -4.759 7.670 1.00 0.00 C ATOM 316 CG GLU A 24 -5.524 -6.053 7.002 1.00 0.00 C ATOM 317 CD GLU A 24 -4.103 -6.446 7.356 1.00 0.00 C ATOM 318 OE1 GLU A 24 -3.563 -5.895 8.338 1.00 0.00 O ATOM 319 OE2 GLU A 24 -3.531 -7.304 6.652 1.00 0.00 O ATOM 0 H GLU A 24 -6.783 -4.456 5.359 1.00 0.00 H new ATOM 0 HA GLU A 24 -6.132 -2.647 7.303 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -5.461 -4.677 8.638 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -7.028 -4.800 7.863 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -6.202 -6.854 7.296 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -5.609 -5.945 5.921 1.00 0.00 H new ATOM 326 N MET A 25 -3.410 -4.150 6.159 1.00 0.00 N ATOM 327 CA MET A 25 -1.960 -4.027 6.062 1.00 0.00 C ATOM 328 C MET A 25 -1.571 -2.779 5.276 1.00 0.00 C ATOM 329 O MET A 25 -0.826 -1.931 5.768 1.00 0.00 O ATOM 330 CB MET A 25 -1.365 -5.269 5.397 1.00 0.00 C ATOM 331 CG MET A 25 0.142 -5.196 5.211 1.00 0.00 C ATOM 332 SD MET A 25 1.040 -5.279 6.772 1.00 0.00 S ATOM 333 CE MET A 25 1.271 -7.048 6.936 1.00 0.00 C ATOM 0 H MET A 25 -3.798 -4.963 5.681 1.00 0.00 H new ATOM 0 HA MET A 25 -1.560 -3.938 7.072 1.00 0.00 H new ATOM 0 HB2 MET A 25 -1.606 -6.145 6.000 1.00 0.00 H new ATOM 0 HB3 MET A 25 -1.836 -5.411 4.425 1.00 0.00 H new ATOM 0 HG2 MET A 25 0.465 -6.014 4.567 1.00 0.00 H new ATOM 0 HG3 MET A 25 0.396 -4.268 4.699 1.00 0.00 H new ATOM 0 HE1 MET A 25 1.814 -7.260 7.857 1.00 0.00 H new ATOM 0 HE2 MET A 25 0.299 -7.541 6.966 1.00 0.00 H new ATOM 0 HE3 MET A 25 1.841 -7.421 6.085 1.00 0.00 H new ATOM 343 N ALA A 26 -2.080 -2.673 4.053 1.00 0.00 N ATOM 344 CA ALA A 26 -1.787 -1.527 3.200 1.00 0.00 C ATOM 345 C ALA A 26 -1.660 -0.249 4.022 1.00 0.00 C ATOM 346 O ALA A 26 -0.643 0.440 3.963 1.00 0.00 O ATOM 347 CB ALA A 26 -2.866 -1.370 2.139 1.00 0.00 C ATOM 0 H ALA A 26 -2.697 -3.367 3.630 1.00 0.00 H new ATOM 0 HA ALA A 26 -0.832 -1.707 2.707 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -2.635 -0.511 1.509 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -2.906 -2.270 1.525 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -3.831 -1.217 2.622 1.00 0.00 H new ATOM 353 N GLY A 27 -2.701 0.062 4.789 1.00 0.00 N ATOM 354 CA GLY A 27 -2.685 1.258 5.612 1.00 0.00 C ATOM 355 C GLY A 27 -1.380 1.428 6.363 1.00 0.00 C ATOM 356 O GLY A 27 -0.708 2.450 6.229 1.00 0.00 O ATOM 0 H GLY A 27 -3.555 -0.492 4.855 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.854 2.131 4.982 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -3.508 1.215 6.325 1.00 0.00 H new ATOM 360 N ARG A 28 -1.020 0.424 7.156 1.00 0.00 N ATOM 361 CA ARG A 28 0.212 0.469 7.934 1.00 0.00 C ATOM 362 C ARG A 28 1.386 0.915 7.067 1.00 0.00 C ATOM 363 O ARG A 28 2.035 1.921 7.353 1.00 0.00 O ATOM 364 CB ARG A 28 0.506 -0.904 8.543 1.00 0.00 C ATOM 365 CG ARG A 28 -0.108 -1.104 9.919 1.00 0.00 C ATOM 366 CD ARG A 28 -1.593 -1.417 9.826 1.00 0.00 C ATOM 367 NE ARG A 28 -2.409 -0.206 9.825 1.00 0.00 N ATOM 368 CZ ARG A 28 -2.505 0.616 10.864 1.00 0.00 C ATOM 369 NH1 ARG A 28 -1.839 0.359 11.981 1.00 0.00 N ATOM 370 NH2 ARG A 28 -3.268 1.699 10.786 1.00 0.00 N ATOM 0 H ARG A 28 -1.564 -0.430 7.277 1.00 0.00 H new ATOM 0 HA ARG A 28 0.079 1.194 8.737 1.00 0.00 H new ATOM 0 HB2 ARG A 28 0.132 -1.677 7.872 1.00 0.00 H new ATOM 0 HB3 ARG A 28 1.586 -1.037 8.613 1.00 0.00 H new ATOM 0 HG2 ARG A 28 0.405 -1.917 10.433 1.00 0.00 H new ATOM 0 HG3 ARG A 28 0.039 -0.205 10.518 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -1.787 -1.986 8.917 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -1.883 -2.049 10.665 1.00 0.00 H new ATOM 0 HE ARG A 28 -2.934 0.021 8.980 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -1.251 -0.472 12.044 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -1.915 0.992 12.777 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -3.781 1.901 9.928 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -3.341 2.330 11.584 1.00 0.00 H new ATOM 384 N ALA A 29 1.653 0.159 6.007 1.00 0.00 N ATOM 385 CA ALA A 29 2.748 0.477 5.099 1.00 0.00 C ATOM 386 C ALA A 29 2.687 1.935 4.656 1.00 0.00 C ATOM 387 O ALA A 29 3.688 2.651 4.704 1.00 0.00 O ATOM 388 CB ALA A 29 2.714 -0.446 3.889 1.00 0.00 C ATOM 0 H ALA A 29 1.126 -0.678 5.756 1.00 0.00 H new ATOM 0 HA ALA A 29 3.686 0.325 5.632 1.00 0.00 H new ATOM 0 HB1 ALA A 29 3.537 -0.198 3.219 1.00 0.00 H new ATOM 0 HB2 ALA A 29 2.813 -1.481 4.218 1.00 0.00 H new ATOM 0 HB3 ALA A 29 1.768 -0.321 3.363 1.00 0.00 H new ATOM 394 N LEU A 30 1.508 2.368 4.223 1.00 0.00 N ATOM 395 CA LEU A 30 1.317 3.742 3.770 1.00 0.00 C ATOM 396 C LEU A 30 1.831 4.734 4.809 1.00 0.00 C ATOM 397 O LEU A 30 2.501 5.710 4.473 1.00 0.00 O ATOM 398 CB LEU A 30 -0.162 4.005 3.485 1.00 0.00 C ATOM 399 CG LEU A 30 -0.687 3.499 2.141 1.00 0.00 C ATOM 400 CD1 LEU A 30 -2.204 3.590 2.092 1.00 0.00 C ATOM 401 CD2 LEU A 30 -0.066 4.287 0.996 1.00 0.00 C ATOM 0 H LEU A 30 0.670 1.788 4.176 1.00 0.00 H new ATOM 0 HA LEU A 30 1.887 3.878 2.851 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -0.752 3.546 4.279 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -0.336 5.080 3.539 1.00 0.00 H new ATOM 0 HG LEU A 30 -0.403 2.452 2.032 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -2.559 3.226 1.128 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -2.631 2.982 2.890 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -2.511 4.628 2.223 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -0.451 3.914 0.047 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -0.320 5.342 1.101 1.00 0.00 H new ATOM 0 HD23 LEU A 30 1.017 4.170 1.020 1.00 0.00 H new ATOM 413 N LYS A 31 1.514 4.476 6.073 1.00 0.00 N ATOM 414 CA LYS A 31 1.945 5.343 7.163 1.00 0.00 C ATOM 415 C LYS A 31 3.444 5.203 7.409 1.00 0.00 C ATOM 416 O LYS A 31 4.185 6.184 7.354 1.00 0.00 O ATOM 417 CB LYS A 31 1.174 5.011 8.443 1.00 0.00 C ATOM 418 CG LYS A 31 1.637 5.802 9.654 1.00 0.00 C ATOM 419 CD LYS A 31 0.504 6.023 10.642 1.00 0.00 C ATOM 420 CE LYS A 31 -0.261 7.301 10.335 1.00 0.00 C ATOM 421 NZ LYS A 31 0.559 8.516 10.600 1.00 0.00 N ATOM 0 H LYS A 31 0.959 3.672 6.368 1.00 0.00 H new ATOM 0 HA LYS A 31 1.736 6.374 6.878 1.00 0.00 H new ATOM 0 HB2 LYS A 31 0.114 5.202 8.278 1.00 0.00 H new ATOM 0 HB3 LYS A 31 1.277 3.947 8.654 1.00 0.00 H new ATOM 0 HG2 LYS A 31 2.452 5.271 10.146 1.00 0.00 H new ATOM 0 HG3 LYS A 31 2.033 6.765 9.331 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -0.178 5.173 10.611 1.00 0.00 H new ATOM 0 HD3 LYS A 31 0.906 6.073 11.654 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -0.574 7.295 9.291 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -1.167 7.336 10.939 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 0.245 9.289 9.979 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 0.445 8.802 11.593 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 1.560 8.306 10.413 1.00 0.00 H new ATOM 435 N GLN A 32 3.883 3.978 7.679 1.00 0.00 N ATOM 436 CA GLN A 32 5.294 3.711 7.933 1.00 0.00 C ATOM 437 C GLN A 32 6.177 4.477 6.954 1.00 0.00 C ATOM 438 O GLN A 32 7.021 5.279 7.358 1.00 0.00 O ATOM 439 CB GLN A 32 5.577 2.211 7.828 1.00 0.00 C ATOM 440 CG GLN A 32 7.003 1.835 8.197 1.00 0.00 C ATOM 441 CD GLN A 32 7.352 2.200 9.626 1.00 0.00 C ATOM 442 OE1 GLN A 32 8.173 3.085 9.871 1.00 0.00 O ATOM 443 NE2 GLN A 32 6.730 1.518 10.581 1.00 0.00 N ATOM 0 H GLN A 32 3.282 3.155 7.728 1.00 0.00 H new ATOM 0 HA GLN A 32 5.526 4.048 8.943 1.00 0.00 H new ATOM 0 HB2 GLN A 32 4.888 1.673 8.479 1.00 0.00 H new ATOM 0 HB3 GLN A 32 5.375 1.882 6.809 1.00 0.00 H new ATOM 0 HG2 GLN A 32 7.140 0.763 8.056 1.00 0.00 H new ATOM 0 HG3 GLN A 32 7.694 2.336 7.519 1.00 0.00 H new ATOM 0 HE21 GLN A 32 6.057 0.793 10.334 1.00 0.00 H new ATOM 0 HE22 GLN A 32 6.926 1.720 11.562 1.00 0.00 H new ATOM 452 N THR A 33 5.979 4.225 5.663 1.00 0.00 N ATOM 453 CA THR A 33 6.758 4.890 4.627 1.00 0.00 C ATOM 454 C THR A 33 6.544 6.399 4.660 1.00 0.00 C ATOM 455 O THR A 33 7.475 7.173 4.441 1.00 0.00 O ATOM 456 CB THR A 33 6.395 4.362 3.226 1.00 0.00 C ATOM 457 OG1 THR A 33 4.994 4.531 2.986 1.00 0.00 O ATOM 458 CG2 THR A 33 6.764 2.893 3.089 1.00 0.00 C ATOM 0 H THR A 33 5.286 3.565 5.311 1.00 0.00 H new ATOM 0 HA THR A 33 7.806 4.671 4.830 1.00 0.00 H new ATOM 0 HB THR A 33 6.961 4.933 2.490 1.00 0.00 H new ATOM 0 HG1 THR A 33 4.489 3.897 3.537 1.00 0.00 H new ATOM 0 HG21 THR A 33 6.498 2.543 2.092 1.00 0.00 H new ATOM 0 HG22 THR A 33 7.836 2.771 3.243 1.00 0.00 H new ATOM 0 HG23 THR A 33 6.222 2.311 3.834 1.00 0.00 H new ATOM 466 N GLY A 34 5.310 6.811 4.936 1.00 0.00 N ATOM 467 CA GLY A 34 4.997 8.227 4.993 1.00 0.00 C ATOM 468 C GLY A 34 4.241 8.703 3.768 1.00 0.00 C ATOM 469 O GLY A 34 4.727 9.554 3.023 1.00 0.00 O ATOM 0 H GLY A 34 4.522 6.190 5.121 1.00 0.00 H new ATOM 0 HA2 GLY A 34 4.403 8.429 5.884 1.00 0.00 H new ATOM 0 HA3 GLY A 34 5.921 8.797 5.090 1.00 0.00 H new ATOM 473 N SER A 35 3.050 8.153 3.558 1.00 0.00 N ATOM 474 CA SER A 35 2.228 8.523 2.412 1.00 0.00 C ATOM 475 C SER A 35 3.097 8.834 1.198 1.00 0.00 C ATOM 476 O SER A 35 2.854 9.802 0.478 1.00 0.00 O ATOM 477 CB SER A 35 1.356 9.733 2.752 1.00 0.00 C ATOM 478 OG SER A 35 0.759 9.589 4.029 1.00 0.00 O ATOM 0 H SER A 35 2.632 7.449 4.167 1.00 0.00 H new ATOM 0 HA SER A 35 1.585 7.677 2.170 1.00 0.00 H new ATOM 0 HB2 SER A 35 1.962 10.639 2.730 1.00 0.00 H new ATOM 0 HB3 SER A 35 0.580 9.850 1.995 1.00 0.00 H new ATOM 0 HG SER A 35 0.208 10.376 4.223 1.00 0.00 H new ATOM 484 N ARG A 36 4.113 8.005 0.977 1.00 0.00 N ATOM 485 CA ARG A 36 5.020 8.190 -0.148 1.00 0.00 C ATOM 486 C ARG A 36 4.477 7.511 -1.402 1.00 0.00 C ATOM 487 O ARG A 36 3.475 6.798 -1.350 1.00 0.00 O ATOM 488 CB ARG A 36 6.405 7.633 0.188 1.00 0.00 C ATOM 489 CG ARG A 36 7.256 8.578 1.020 1.00 0.00 C ATOM 490 CD ARG A 36 7.740 9.762 0.199 1.00 0.00 C ATOM 491 NE ARG A 36 8.801 10.502 0.877 1.00 0.00 N ATOM 492 CZ ARG A 36 10.058 10.080 0.952 1.00 0.00 C ATOM 493 NH1 ARG A 36 10.410 8.930 0.393 1.00 0.00 N ATOM 494 NH2 ARG A 36 10.967 10.809 1.587 1.00 0.00 N ATOM 0 H ARG A 36 4.328 7.198 1.563 1.00 0.00 H new ATOM 0 HA ARG A 36 5.104 9.259 -0.342 1.00 0.00 H new ATOM 0 HB2 ARG A 36 6.288 6.693 0.727 1.00 0.00 H new ATOM 0 HB3 ARG A 36 6.931 7.405 -0.739 1.00 0.00 H new ATOM 0 HG2 ARG A 36 6.677 8.937 1.871 1.00 0.00 H new ATOM 0 HG3 ARG A 36 8.113 8.038 1.422 1.00 0.00 H new ATOM 0 HD2 ARG A 36 8.104 9.409 -0.766 1.00 0.00 H new ATOM 0 HD3 ARG A 36 6.903 10.431 -0.001 1.00 0.00 H new ATOM 0 HE ARG A 36 8.564 11.391 1.317 1.00 0.00 H new ATOM 0 HH11 ARG A 36 9.714 8.367 -0.096 1.00 0.00 H new ATOM 0 HH12 ARG A 36 11.376 8.609 0.452 1.00 0.00 H new ATOM 0 HH21 ARG A 36 10.701 11.694 2.018 1.00 0.00 H new ATOM 0 HH22 ARG A 36 11.932 10.484 1.644 1.00 0.00 H new ATOM 508 N SER A 37 5.146 7.737 -2.528 1.00 0.00 N ATOM 509 CA SER A 37 4.728 7.151 -3.796 1.00 0.00 C ATOM 510 C SER A 37 4.165 5.748 -3.587 1.00 0.00 C ATOM 511 O SER A 37 4.765 4.923 -2.897 1.00 0.00 O ATOM 512 CB SER A 37 5.906 7.099 -4.771 1.00 0.00 C ATOM 513 OG SER A 37 6.499 8.377 -4.923 1.00 0.00 O ATOM 0 H SER A 37 5.980 8.322 -2.588 1.00 0.00 H new ATOM 0 HA SER A 37 3.944 7.780 -4.217 1.00 0.00 H new ATOM 0 HB2 SER A 37 6.651 6.390 -4.409 1.00 0.00 H new ATOM 0 HB3 SER A 37 5.564 6.736 -5.740 1.00 0.00 H new ATOM 0 HG SER A 37 7.250 8.317 -5.549 1.00 0.00 H new ATOM 519 N ILE A 38 3.009 5.486 -4.187 1.00 0.00 N ATOM 520 CA ILE A 38 2.365 4.184 -4.068 1.00 0.00 C ATOM 521 C ILE A 38 3.388 3.056 -4.141 1.00 0.00 C ATOM 522 O ILE A 38 3.374 2.138 -3.321 1.00 0.00 O ATOM 523 CB ILE A 38 1.309 3.975 -5.169 1.00 0.00 C ATOM 524 CG1 ILE A 38 0.246 5.074 -5.101 1.00 0.00 C ATOM 525 CG2 ILE A 38 0.667 2.602 -5.034 1.00 0.00 C ATOM 526 CD1 ILE A 38 -0.419 5.189 -3.747 1.00 0.00 C ATOM 0 H ILE A 38 2.499 6.158 -4.760 1.00 0.00 H new ATOM 0 HA ILE A 38 1.873 4.164 -3.095 1.00 0.00 H new ATOM 0 HB ILE A 38 1.802 4.030 -6.140 1.00 0.00 H new ATOM 0 HG12 ILE A 38 0.706 6.029 -5.353 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -0.516 4.878 -5.856 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -0.077 2.469 -5.819 1.00 0.00 H new ATOM 0 HG22 ILE A 38 1.433 1.832 -5.126 1.00 0.00 H new ATOM 0 HG23 ILE A 38 0.185 2.520 -4.060 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -1.161 5.987 -3.772 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -0.909 4.247 -3.501 1.00 0.00 H new ATOM 0 HD13 ILE A 38 0.332 5.416 -2.991 1.00 0.00 H new ATOM 538 N GLU A 39 4.277 3.132 -5.127 1.00 0.00 N ATOM 539 CA GLU A 39 5.308 2.117 -5.306 1.00 0.00 C ATOM 540 C GLU A 39 6.105 1.919 -4.019 1.00 0.00 C ATOM 541 O GLU A 39 6.342 0.789 -3.592 1.00 0.00 O ATOM 542 CB GLU A 39 6.250 2.511 -6.446 1.00 0.00 C ATOM 543 CG GLU A 39 5.537 2.763 -7.764 1.00 0.00 C ATOM 544 CD GLU A 39 6.457 2.619 -8.961 1.00 0.00 C ATOM 545 OE1 GLU A 39 6.847 1.475 -9.276 1.00 0.00 O ATOM 546 OE2 GLU A 39 6.786 3.651 -9.583 1.00 0.00 O ATOM 0 H GLU A 39 4.304 3.886 -5.814 1.00 0.00 H new ATOM 0 HA GLU A 39 4.817 1.177 -5.558 1.00 0.00 H new ATOM 0 HB2 GLU A 39 6.797 3.410 -6.160 1.00 0.00 H new ATOM 0 HB3 GLU A 39 6.987 1.721 -6.587 1.00 0.00 H new ATOM 0 HG2 GLU A 39 4.706 2.064 -7.863 1.00 0.00 H new ATOM 0 HG3 GLU A 39 5.111 3.766 -7.756 1.00 0.00 H new ATOM 553 N ALA A 40 6.515 3.025 -3.407 1.00 0.00 N ATOM 554 CA ALA A 40 7.283 2.973 -2.170 1.00 0.00 C ATOM 555 C ALA A 40 6.691 1.958 -1.198 1.00 0.00 C ATOM 556 O ALA A 40 7.342 0.978 -0.837 1.00 0.00 O ATOM 557 CB ALA A 40 7.340 4.351 -1.526 1.00 0.00 C ATOM 0 H ALA A 40 6.328 3.968 -3.748 1.00 0.00 H new ATOM 0 HA ALA A 40 8.297 2.655 -2.414 1.00 0.00 H new ATOM 0 HB1 ALA A 40 7.917 4.298 -0.603 1.00 0.00 H new ATOM 0 HB2 ALA A 40 7.815 5.053 -2.211 1.00 0.00 H new ATOM 0 HB3 ALA A 40 6.329 4.690 -1.303 1.00 0.00 H new ATOM 563 N ALA A 41 5.454 2.199 -0.778 1.00 0.00 N ATOM 564 CA ALA A 41 4.774 1.305 0.151 1.00 0.00 C ATOM 565 C ALA A 41 4.931 -0.151 -0.275 1.00 0.00 C ATOM 566 O ALA A 41 5.476 -0.970 0.466 1.00 0.00 O ATOM 567 CB ALA A 41 3.301 1.671 0.254 1.00 0.00 C ATOM 0 H ALA A 41 4.902 3.007 -1.067 1.00 0.00 H new ATOM 0 HA ALA A 41 5.235 1.421 1.132 1.00 0.00 H new ATOM 0 HB1 ALA A 41 2.806 0.995 0.951 1.00 0.00 H new ATOM 0 HB2 ALA A 41 3.205 2.696 0.612 1.00 0.00 H new ATOM 0 HB3 ALA A 41 2.835 1.585 -0.728 1.00 0.00 H new ATOM 573 N LEU A 42 4.448 -0.467 -1.472 1.00 0.00 N ATOM 574 CA LEU A 42 4.534 -1.826 -1.997 1.00 0.00 C ATOM 575 C LEU A 42 5.958 -2.361 -1.892 1.00 0.00 C ATOM 576 O LEU A 42 6.170 -3.525 -1.554 1.00 0.00 O ATOM 577 CB LEU A 42 4.070 -1.861 -3.454 1.00 0.00 C ATOM 578 CG LEU A 42 2.698 -1.248 -3.736 1.00 0.00 C ATOM 579 CD1 LEU A 42 2.537 -0.960 -5.221 1.00 0.00 C ATOM 580 CD2 LEU A 42 1.591 -2.171 -3.247 1.00 0.00 C ATOM 0 H LEU A 42 3.993 0.199 -2.097 1.00 0.00 H new ATOM 0 HA LEU A 42 3.882 -2.462 -1.399 1.00 0.00 H new ATOM 0 HB2 LEU A 42 4.810 -1.341 -4.063 1.00 0.00 H new ATOM 0 HB3 LEU A 42 4.057 -2.899 -3.785 1.00 0.00 H new ATOM 0 HG LEU A 42 2.624 -0.305 -3.194 1.00 0.00 H new ATOM 0 HD11 LEU A 42 1.555 -0.524 -5.403 1.00 0.00 H new ATOM 0 HD12 LEU A 42 3.309 -0.261 -5.542 1.00 0.00 H new ATOM 0 HD13 LEU A 42 2.632 -1.888 -5.784 1.00 0.00 H new ATOM 0 HD21 LEU A 42 0.621 -1.719 -3.456 1.00 0.00 H new ATOM 0 HD22 LEU A 42 1.663 -3.129 -3.761 1.00 0.00 H new ATOM 0 HD23 LEU A 42 1.695 -2.327 -2.173 1.00 0.00 H new ATOM 592 N GLU A 43 6.931 -1.502 -2.182 1.00 0.00 N ATOM 593 CA GLU A 43 8.335 -1.890 -2.118 1.00 0.00 C ATOM 594 C GLU A 43 8.754 -2.183 -0.681 1.00 0.00 C ATOM 595 O GLU A 43 9.495 -3.131 -0.419 1.00 0.00 O ATOM 596 CB GLU A 43 9.219 -0.787 -2.704 1.00 0.00 C ATOM 597 CG GLU A 43 10.665 -0.857 -2.245 1.00 0.00 C ATOM 598 CD GLU A 43 11.633 -0.313 -3.278 1.00 0.00 C ATOM 599 OE1 GLU A 43 11.596 0.907 -3.541 1.00 0.00 O ATOM 600 OE2 GLU A 43 12.426 -1.108 -3.824 1.00 0.00 O ATOM 0 H GLU A 43 6.773 -0.534 -2.463 1.00 0.00 H new ATOM 0 HA GLU A 43 8.461 -2.798 -2.707 1.00 0.00 H new ATOM 0 HB2 GLU A 43 9.189 -0.849 -3.792 1.00 0.00 H new ATOM 0 HB3 GLU A 43 8.806 0.183 -2.428 1.00 0.00 H new ATOM 0 HG2 GLU A 43 10.775 -0.295 -1.318 1.00 0.00 H new ATOM 0 HG3 GLU A 43 10.922 -1.893 -2.022 1.00 0.00 H new ATOM 607 N TYR A 44 8.277 -1.361 0.248 1.00 0.00 N ATOM 608 CA TYR A 44 8.604 -1.529 1.659 1.00 0.00 C ATOM 609 C TYR A 44 8.100 -2.872 2.178 1.00 0.00 C ATOM 610 O TYR A 44 8.835 -3.611 2.834 1.00 0.00 O ATOM 611 CB TYR A 44 7.999 -0.391 2.483 1.00 0.00 C ATOM 612 CG TYR A 44 7.984 -0.662 3.970 1.00 0.00 C ATOM 613 CD1 TYR A 44 9.169 -0.808 4.681 1.00 0.00 C ATOM 614 CD2 TYR A 44 6.786 -0.771 4.665 1.00 0.00 C ATOM 615 CE1 TYR A 44 9.160 -1.057 6.040 1.00 0.00 C ATOM 616 CE2 TYR A 44 6.768 -1.018 6.024 1.00 0.00 C ATOM 617 CZ TYR A 44 7.957 -1.160 6.707 1.00 0.00 C ATOM 618 OH TYR A 44 7.945 -1.406 8.061 1.00 0.00 O ATOM 0 H TYR A 44 7.662 -0.572 0.049 1.00 0.00 H new ATOM 0 HA TYR A 44 9.689 -1.505 1.760 1.00 0.00 H new ATOM 0 HB2 TYR A 44 8.563 0.523 2.294 1.00 0.00 H new ATOM 0 HB3 TYR A 44 6.979 -0.211 2.145 1.00 0.00 H new ATOM 0 HD1 TYR A 44 10.113 -0.725 4.163 1.00 0.00 H new ATOM 0 HD2 TYR A 44 5.852 -0.661 4.133 1.00 0.00 H new ATOM 0 HE1 TYR A 44 10.090 -1.170 6.577 1.00 0.00 H new ATOM 0 HE2 TYR A 44 5.827 -1.099 6.549 1.00 0.00 H new ATOM 0 HH TYR A 44 7.019 -1.448 8.378 1.00 0.00 H new ATOM 628 N ILE A 45 6.843 -3.181 1.879 1.00 0.00 N ATOM 629 CA ILE A 45 6.241 -4.435 2.314 1.00 0.00 C ATOM 630 C ILE A 45 7.079 -5.630 1.872 1.00 0.00 C ATOM 631 O ILE A 45 7.244 -6.596 2.617 1.00 0.00 O ATOM 632 CB ILE A 45 4.811 -4.594 1.765 1.00 0.00 C ATOM 633 CG1 ILE A 45 3.899 -3.504 2.333 1.00 0.00 C ATOM 634 CG2 ILE A 45 4.266 -5.975 2.096 1.00 0.00 C ATOM 635 CD1 ILE A 45 2.636 -3.292 1.528 1.00 0.00 C ATOM 0 H ILE A 45 6.222 -2.580 1.337 1.00 0.00 H new ATOM 0 HA ILE A 45 6.202 -4.405 3.403 1.00 0.00 H new ATOM 0 HB ILE A 45 4.840 -4.488 0.681 1.00 0.00 H new ATOM 0 HG12 ILE A 45 3.628 -3.765 3.356 1.00 0.00 H new ATOM 0 HG13 ILE A 45 4.453 -2.566 2.379 1.00 0.00 H new ATOM 0 HG21 ILE A 45 3.255 -6.071 1.701 1.00 0.00 H new ATOM 0 HG22 ILE A 45 4.905 -6.735 1.647 1.00 0.00 H new ATOM 0 HG23 ILE A 45 4.247 -6.109 3.178 1.00 0.00 H new ATOM 0 HD11 ILE A 45 2.038 -2.505 1.989 1.00 0.00 H new ATOM 0 HD12 ILE A 45 2.898 -3.000 0.511 1.00 0.00 H new ATOM 0 HD13 ILE A 45 2.061 -4.217 1.503 1.00 0.00 H new ATOM 647 N SER A 46 7.608 -5.556 0.655 1.00 0.00 N ATOM 648 CA SER A 46 8.428 -6.632 0.111 1.00 0.00 C ATOM 649 C SER A 46 9.695 -6.822 0.941 1.00 0.00 C ATOM 650 O SER A 46 10.041 -7.941 1.321 1.00 0.00 O ATOM 651 CB SER A 46 8.797 -6.336 -1.344 1.00 0.00 C ATOM 652 OG SER A 46 9.581 -7.381 -1.894 1.00 0.00 O ATOM 0 H SER A 46 7.483 -4.762 0.027 1.00 0.00 H new ATOM 0 HA SER A 46 7.847 -7.553 0.150 1.00 0.00 H new ATOM 0 HB2 SER A 46 7.889 -6.209 -1.934 1.00 0.00 H new ATOM 0 HB3 SER A 46 9.347 -5.397 -1.399 1.00 0.00 H new ATOM 0 HG SER A 46 9.802 -7.169 -2.825 1.00 0.00 H new ATOM 658 N LYS A 47 10.383 -5.720 1.218 1.00 0.00 N ATOM 659 CA LYS A 47 11.611 -5.762 2.003 1.00 0.00 C ATOM 660 C LYS A 47 11.341 -6.290 3.408 1.00 0.00 C ATOM 661 O LYS A 47 11.975 -7.246 3.854 1.00 0.00 O ATOM 662 CB LYS A 47 12.237 -4.367 2.083 1.00 0.00 C ATOM 663 CG LYS A 47 13.745 -4.388 2.269 1.00 0.00 C ATOM 664 CD LYS A 47 14.290 -2.999 2.556 1.00 0.00 C ATOM 665 CE LYS A 47 15.808 -2.967 2.474 1.00 0.00 C ATOM 666 NZ LYS A 47 16.439 -3.768 3.560 1.00 0.00 N ATOM 0 H LYS A 47 10.111 -4.786 0.910 1.00 0.00 H new ATOM 0 HA LYS A 47 12.307 -6.439 1.507 1.00 0.00 H new ATOM 0 HB2 LYS A 47 11.999 -3.818 1.172 1.00 0.00 H new ATOM 0 HB3 LYS A 47 11.784 -3.822 2.911 1.00 0.00 H new ATOM 0 HG2 LYS A 47 14.002 -5.058 3.090 1.00 0.00 H new ATOM 0 HG3 LYS A 47 14.218 -4.787 1.372 1.00 0.00 H new ATOM 0 HD2 LYS A 47 13.871 -2.288 1.843 1.00 0.00 H new ATOM 0 HD3 LYS A 47 13.972 -2.680 3.548 1.00 0.00 H new ATOM 0 HE2 LYS A 47 16.128 -3.352 1.506 1.00 0.00 H new ATOM 0 HE3 LYS A 47 16.153 -1.935 2.536 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 17.474 -3.721 3.469 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 16.155 -3.385 4.484 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 16.130 -4.758 3.486 1.00 0.00 H new ATOM 680 N MET A 48 10.395 -5.663 4.100 1.00 0.00 N ATOM 681 CA MET A 48 10.040 -6.072 5.453 1.00 0.00 C ATOM 682 C MET A 48 9.679 -7.554 5.496 1.00 0.00 C ATOM 683 O MET A 48 10.328 -8.341 6.184 1.00 0.00 O ATOM 684 CB MET A 48 8.869 -5.235 5.972 1.00 0.00 C ATOM 685 CG MET A 48 8.676 -5.327 7.477 1.00 0.00 C ATOM 686 SD MET A 48 7.962 -6.902 7.990 1.00 0.00 S ATOM 687 CE MET A 48 8.112 -6.777 9.771 1.00 0.00 C ATOM 0 H MET A 48 9.861 -4.870 3.745 1.00 0.00 H new ATOM 0 HA MET A 48 10.906 -5.908 6.094 1.00 0.00 H new ATOM 0 HB2 MET A 48 9.029 -4.192 5.698 1.00 0.00 H new ATOM 0 HB3 MET A 48 7.954 -5.559 5.476 1.00 0.00 H new ATOM 0 HG2 MET A 48 9.637 -5.190 7.972 1.00 0.00 H new ATOM 0 HG3 MET A 48 8.029 -4.514 7.807 1.00 0.00 H new ATOM 0 HE1 MET A 48 7.712 -7.679 10.234 1.00 0.00 H new ATOM 0 HE2 MET A 48 9.162 -6.666 10.041 1.00 0.00 H new ATOM 0 HE3 MET A 48 7.553 -5.910 10.123 1.00 0.00 H new ATOM 697 N SER A 49 8.640 -7.927 4.756 1.00 0.00 N ATOM 698 CA SER A 49 8.190 -9.313 4.712 1.00 0.00 C ATOM 699 C SER A 49 9.379 -10.268 4.664 1.00 0.00 C ATOM 700 O SER A 49 9.281 -11.421 5.083 1.00 0.00 O ATOM 701 CB SER A 49 7.288 -9.541 3.498 1.00 0.00 C ATOM 702 OG SER A 49 7.854 -8.975 2.329 1.00 0.00 O ATOM 0 H SER A 49 8.094 -7.288 4.178 1.00 0.00 H new ATOM 0 HA SER A 49 7.621 -9.514 5.620 1.00 0.00 H new ATOM 0 HB2 SER A 49 7.135 -10.610 3.351 1.00 0.00 H new ATOM 0 HB3 SER A 49 6.308 -9.101 3.681 1.00 0.00 H new ATOM 0 HG SER A 49 7.396 -8.135 2.118 1.00 0.00 H new ATOM 708 N GLY A 50 10.503 -9.779 4.148 1.00 0.00 N ATOM 709 CA GLY A 50 11.695 -10.601 4.053 1.00 0.00 C ATOM 710 C GLY A 50 12.181 -10.755 2.626 1.00 0.00 C ATOM 711 O GLY A 50 11.860 -9.953 1.748 1.00 0.00 O ATOM 0 H GLY A 50 10.609 -8.828 3.794 1.00 0.00 H new ATOM 0 HA2 GLY A 50 12.487 -10.158 4.657 1.00 0.00 H new ATOM 0 HA3 GLY A 50 11.488 -11.586 4.471 1.00 0.00 H new ATOM 715 N PRO A 51 12.976 -11.806 2.377 1.00 0.00 N ATOM 716 CA PRO A 51 13.526 -12.086 1.048 1.00 0.00 C ATOM 717 C PRO A 51 12.454 -12.539 0.061 1.00 0.00 C ATOM 718 O PRO A 51 12.579 -12.330 -1.145 1.00 0.00 O ATOM 719 CB PRO A 51 14.525 -13.216 1.307 1.00 0.00 C ATOM 720 CG PRO A 51 14.028 -13.885 2.542 1.00 0.00 C ATOM 721 CD PRO A 51 13.400 -12.802 3.376 1.00 0.00 C ATOM 0 HA PRO A 51 13.972 -11.200 0.597 1.00 0.00 H new ATOM 0 HB2 PRO A 51 14.563 -13.911 0.468 1.00 0.00 H new ATOM 0 HB3 PRO A 51 15.534 -12.828 1.446 1.00 0.00 H new ATOM 0 HG2 PRO A 51 13.302 -14.661 2.300 1.00 0.00 H new ATOM 0 HG3 PRO A 51 14.844 -14.368 3.080 1.00 0.00 H new ATOM 0 HD2 PRO A 51 12.555 -13.178 3.953 1.00 0.00 H new ATOM 0 HD3 PRO A 51 14.110 -12.380 4.088 1.00 0.00 H new ATOM 729 N SER A 52 11.401 -13.160 0.583 1.00 0.00 N ATOM 730 CA SER A 52 10.309 -13.645 -0.253 1.00 0.00 C ATOM 731 C SER A 52 9.580 -12.485 -0.923 1.00 0.00 C ATOM 732 O SER A 52 9.354 -11.442 -0.309 1.00 0.00 O ATOM 733 CB SER A 52 9.325 -14.466 0.583 1.00 0.00 C ATOM 734 OG SER A 52 8.089 -14.622 -0.092 1.00 0.00 O ATOM 0 H SER A 52 11.281 -13.339 1.580 1.00 0.00 H new ATOM 0 HA SER A 52 10.734 -14.281 -1.030 1.00 0.00 H new ATOM 0 HB2 SER A 52 9.753 -15.446 0.796 1.00 0.00 H new ATOM 0 HB3 SER A 52 9.160 -13.975 1.542 1.00 0.00 H new ATOM 0 HG SER A 52 7.478 -15.152 0.462 1.00 0.00 H new ATOM 740 N SER A 53 9.215 -12.674 -2.186 1.00 0.00 N ATOM 741 CA SER A 53 8.515 -11.642 -2.942 1.00 0.00 C ATOM 742 C SER A 53 7.104 -11.433 -2.400 1.00 0.00 C ATOM 743 O SER A 53 6.302 -12.365 -2.350 1.00 0.00 O ATOM 744 CB SER A 53 8.453 -12.019 -4.424 1.00 0.00 C ATOM 745 OG SER A 53 7.363 -12.887 -4.684 1.00 0.00 O ATOM 0 H SER A 53 9.392 -13.532 -2.708 1.00 0.00 H new ATOM 0 HA SER A 53 9.069 -10.709 -2.834 1.00 0.00 H new ATOM 0 HB2 SER A 53 8.356 -11.117 -5.028 1.00 0.00 H new ATOM 0 HB3 SER A 53 9.385 -12.502 -4.719 1.00 0.00 H new ATOM 0 HG SER A 53 6.949 -13.154 -3.837 1.00 0.00 H new ATOM 751 N GLY A 54 6.809 -10.202 -1.993 1.00 0.00 N ATOM 752 CA GLY A 54 5.496 -9.892 -1.459 1.00 0.00 C ATOM 753 C GLY A 54 5.104 -10.808 -0.316 1.00 0.00 C ATOM 754 O GLY A 54 5.121 -10.403 0.846 1.00 0.00 O ATOM 0 H GLY A 54 7.456 -9.414 -2.024 1.00 0.00 H new ATOM 0 HA2 GLY A 54 5.483 -8.858 -1.113 1.00 0.00 H new ATOM 0 HA3 GLY A 54 4.755 -9.972 -2.255 1.00 0.00 H new TER 758 GLY A 54