USER MOD reduce.3.24.130724 H: found=0, std=0, add=338, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 338 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 13 LYS NZ :NH3+ -149:sc= 1.31 (180deg=0) USER MOD Set 1.2: A 17 THR OG1 : rot 69:sc= 1.48 USER MOD Single : A 1 ARG N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 HIS :FLIP no HD1:sc= -0.448 F(o=-3.4!,f=-0.45) USER MOD Single : A 8 ASN : amide:sc= -0.143 X(o=-0.14,f=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.00792) USER MOD Single : A 15 LYS NZ :NH3+ -170:sc=-0.00614 (180deg=-0.125) USER MOD Single : A 16 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 19 SER OG : rot 72:sc= 0.423 USER MOD Single : A 21 THR OG1 : rot 73:sc= 1.23 USER MOD Single : A 23 HIS : no HD1:sc= -0.895 X(o=-0.9,f=-0.57) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 84:sc= 1.15 USER MOD Single : A 42 THR OG1 : rot -72:sc= 1.28 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -30.533 -10.329 0.690 1.00 0.00 N ATOM 2 CA ARG A 1 -29.937 -10.477 2.046 1.00 0.00 C ATOM 3 C ARG A 1 -29.512 -9.123 2.607 1.00 0.00 C ATOM 4 O ARG A 1 -29.911 -8.741 3.704 1.00 0.00 O ATOM 5 CB ARG A 1 -28.717 -11.400 1.954 1.00 0.00 C ATOM 6 CG ARG A 1 -28.009 -11.609 3.287 1.00 0.00 C ATOM 7 CD ARG A 1 -26.574 -12.081 3.095 1.00 0.00 C ATOM 8 NE ARG A 1 -26.495 -13.379 2.427 1.00 0.00 N ATOM 9 CZ ARG A 1 -25.353 -13.949 2.048 1.00 0.00 C ATOM 10 NH1 ARG A 1 -24.198 -13.327 2.239 1.00 0.00 N ATOM 11 NH2 ARG A 1 -25.366 -15.139 1.473 1.00 0.00 N ATOM 0 H1 ARG A 1 -30.814 -11.264 0.330 1.00 0.00 H new ATOM 0 H2 ARG A 1 -31.369 -9.713 0.744 1.00 0.00 H new ATOM 0 H3 ARG A 1 -29.833 -9.907 0.047 1.00 0.00 H new ATOM 0 HA ARG A 1 -30.685 -10.903 2.715 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -29.032 -12.368 1.564 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -28.009 -10.983 1.238 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -28.013 -10.676 3.851 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -28.557 -12.342 3.879 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -26.027 -11.341 2.510 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -26.083 -12.146 4.066 1.00 0.00 H new ATOM 0 HE ARG A 1 -27.365 -13.877 2.240 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -24.181 -12.407 2.678 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -23.326 -13.769 1.947 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -26.251 -15.621 1.319 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -24.491 -15.575 1.183 1.00 0.00 H new ATOM 27 N GLY A 2 -28.691 -8.410 1.845 1.00 0.00 N ATOM 28 CA GLY A 2 -28.210 -7.111 2.269 1.00 0.00 C ATOM 29 C GLY A 2 -27.238 -6.532 1.263 1.00 0.00 C ATOM 30 O GLY A 2 -26.507 -7.281 0.615 1.00 0.00 O ATOM 0 H GLY A 2 -28.348 -8.713 0.933 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -29.053 -6.432 2.396 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -27.723 -7.200 3.240 1.00 0.00 H new ATOM 34 N PHE A 3 -27.237 -5.210 1.117 1.00 0.00 N ATOM 35 CA PHE A 3 -26.349 -4.541 0.166 1.00 0.00 C ATOM 36 C PHE A 3 -24.912 -4.439 0.689 1.00 0.00 C ATOM 37 O PHE A 3 -24.290 -3.377 0.624 1.00 0.00 O ATOM 38 CB PHE A 3 -26.879 -3.145 -0.180 1.00 0.00 C ATOM 39 CG PHE A 3 -28.056 -3.153 -1.116 1.00 0.00 C ATOM 40 CD1 PHE A 3 -27.999 -2.464 -2.318 1.00 0.00 C ATOM 41 CD2 PHE A 3 -29.219 -3.839 -0.798 1.00 0.00 C ATOM 42 CE1 PHE A 3 -29.074 -2.460 -3.184 1.00 0.00 C ATOM 43 CE2 PHE A 3 -30.298 -3.839 -1.661 1.00 0.00 C ATOM 44 CZ PHE A 3 -30.225 -3.149 -2.856 1.00 0.00 C ATOM 0 H PHE A 3 -27.841 -4.579 1.644 1.00 0.00 H new ATOM 0 HA PHE A 3 -26.331 -5.153 -0.736 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -27.164 -2.637 0.741 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -26.074 -2.563 -0.629 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -27.102 -1.923 -2.580 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -29.282 -4.379 0.135 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -29.015 -1.919 -4.117 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -31.197 -4.378 -1.402 1.00 0.00 H new ATOM 0 HZ PHE A 3 -31.067 -3.149 -3.532 1.00 0.00 H new ATOM 54 N ARG A 4 -24.376 -5.551 1.187 1.00 0.00 N ATOM 55 CA ARG A 4 -23.007 -5.578 1.694 1.00 0.00 C ATOM 56 C ARG A 4 -22.026 -5.348 0.551 1.00 0.00 C ATOM 57 O ARG A 4 -20.862 -5.010 0.763 1.00 0.00 O ATOM 58 CB ARG A 4 -22.723 -6.913 2.385 1.00 0.00 C ATOM 59 CG ARG A 4 -23.590 -7.155 3.613 1.00 0.00 C ATOM 60 CD ARG A 4 -23.253 -6.191 4.744 1.00 0.00 C ATOM 61 NE ARG A 4 -21.906 -6.414 5.269 1.00 0.00 N ATOM 62 CZ ARG A 4 -21.388 -5.756 6.303 1.00 0.00 C ATOM 63 NH1 ARG A 4 -22.102 -4.843 6.945 1.00 0.00 N ATOM 64 NH2 ARG A 4 -20.158 -6.028 6.707 1.00 0.00 N ATOM 0 H ARG A 4 -24.867 -6.443 1.250 1.00 0.00 H new ATOM 0 HA ARG A 4 -22.884 -4.780 2.427 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -22.881 -7.723 1.673 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -21.674 -6.946 2.678 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -24.640 -7.046 3.343 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -23.454 -8.180 3.957 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -23.337 -5.166 4.384 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -23.980 -6.307 5.548 1.00 0.00 H new ATOM 0 HE ARG A 4 -21.327 -7.119 4.813 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -23.056 -4.640 6.648 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -21.697 -4.343 7.737 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -19.609 -6.741 6.226 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -19.759 -5.525 7.499 1.00 0.00 H new ATOM 78 N LYS A 5 -22.522 -5.533 -0.665 1.00 0.00 N ATOM 79 CA LYS A 5 -21.728 -5.354 -1.874 1.00 0.00 C ATOM 80 C LYS A 5 -21.098 -3.961 -1.938 1.00 0.00 C ATOM 81 O LYS A 5 -19.980 -3.802 -2.433 1.00 0.00 O ATOM 82 CB LYS A 5 -22.597 -5.616 -3.116 1.00 0.00 C ATOM 83 CG LYS A 5 -23.918 -4.845 -3.143 1.00 0.00 C ATOM 84 CD LYS A 5 -23.786 -3.482 -3.809 1.00 0.00 C ATOM 85 CE LYS A 5 -23.528 -3.609 -5.304 1.00 0.00 C ATOM 86 NZ LYS A 5 -23.430 -2.280 -5.967 1.00 0.00 N ATOM 0 H LYS A 5 -23.487 -5.812 -0.842 1.00 0.00 H new ATOM 0 HA LYS A 5 -20.912 -6.076 -1.851 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -22.023 -5.358 -4.006 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -22.813 -6.683 -3.174 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -24.667 -5.433 -3.673 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -24.279 -4.714 -2.123 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -24.697 -2.907 -3.644 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -22.971 -2.927 -3.345 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -22.604 -4.164 -5.467 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -24.331 -4.185 -5.763 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -23.254 -2.411 -6.984 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -24.320 -1.759 -5.834 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -22.647 -1.739 -5.547 1.00 0.00 H new ATOM 100 N HIS A 6 -21.812 -2.949 -1.439 1.00 0.00 N ATOM 101 CA HIS A 6 -21.288 -1.583 -1.464 1.00 0.00 C ATOM 102 C HIS A 6 -20.148 -1.416 -0.463 1.00 0.00 C ATOM 103 O HIS A 6 -19.303 -0.536 -0.611 1.00 0.00 O ATOM 104 CB HIS A 6 -22.400 -0.534 -1.248 1.00 0.00 C ATOM 105 CG HIS A 6 -23.028 -0.479 0.121 1.00 0.00 C ATOM 106 ND1 HIS A 6 -22.726 -1.100 1.291 1.00 0.00 N flip ATOM 107 CD2 HIS A 6 -24.113 0.329 0.398 1.00 0.00 C flip ATOM 108 CE1 HIS A 6 -23.622 -0.656 2.233 1.00 0.00 C flip ATOM 109 NE2 HIS A 6 -24.446 0.204 1.669 1.00 0.00 N flip ATOM 0 H HIS A 6 -22.737 -3.046 -1.020 1.00 0.00 H new ATOM 0 HA HIS A 6 -20.882 -1.406 -2.460 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -21.987 0.450 -1.472 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -23.189 -0.721 -1.976 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -24.613 0.966 -0.317 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -23.647 -0.962 3.268 1.00 0.00 H new ATOM 0 HE2 HIS A 6 -25.211 0.691 2.136 1.00 0.00 H new ATOM 118 N PHE A 7 -20.119 -2.285 0.540 1.00 0.00 N ATOM 119 CA PHE A 7 -19.072 -2.257 1.553 1.00 0.00 C ATOM 120 C PHE A 7 -17.826 -2.946 1.015 1.00 0.00 C ATOM 121 O PHE A 7 -16.708 -2.478 1.211 1.00 0.00 O ATOM 122 CB PHE A 7 -19.554 -2.948 2.835 1.00 0.00 C ATOM 123 CG PHE A 7 -18.543 -2.943 3.948 1.00 0.00 C ATOM 124 CD1 PHE A 7 -17.935 -1.764 4.350 1.00 0.00 C ATOM 125 CD2 PHE A 7 -18.202 -4.122 4.594 1.00 0.00 C ATOM 126 CE1 PHE A 7 -17.007 -1.760 5.374 1.00 0.00 C ATOM 127 CE2 PHE A 7 -17.275 -4.124 5.618 1.00 0.00 C ATOM 128 CZ PHE A 7 -16.678 -2.942 6.008 1.00 0.00 C ATOM 0 H PHE A 7 -20.812 -3.021 0.674 1.00 0.00 H new ATOM 0 HA PHE A 7 -18.832 -1.221 1.792 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -20.463 -2.456 3.181 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -19.818 -3.980 2.602 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -18.190 -0.837 3.857 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -18.667 -5.049 4.293 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -16.540 -0.835 5.678 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -17.018 -5.049 6.113 1.00 0.00 H new ATOM 0 HZ PHE A 7 -15.954 -2.942 6.809 1.00 0.00 H new ATOM 138 N ASN A 8 -18.044 -4.061 0.322 1.00 0.00 N ATOM 139 CA ASN A 8 -16.957 -4.834 -0.270 1.00 0.00 C ATOM 140 C ASN A 8 -16.143 -3.969 -1.226 1.00 0.00 C ATOM 141 O ASN A 8 -14.925 -4.103 -1.315 1.00 0.00 O ATOM 142 CB ASN A 8 -17.515 -6.051 -1.011 1.00 0.00 C ATOM 143 CG ASN A 8 -16.424 -6.973 -1.518 1.00 0.00 C ATOM 144 OD1 ASN A 8 -15.639 -7.510 -0.742 1.00 0.00 O ATOM 145 ND2 ASN A 8 -16.370 -7.164 -2.829 1.00 0.00 N ATOM 0 H ASN A 8 -18.972 -4.451 0.156 1.00 0.00 H new ATOM 0 HA ASN A 8 -16.303 -5.177 0.532 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -18.175 -6.607 -0.345 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -18.121 -5.714 -1.852 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -15.657 -7.776 -3.226 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -17.041 -6.699 -3.440 1.00 0.00 H new ATOM 152 N LYS A 9 -16.826 -3.073 -1.932 1.00 0.00 N ATOM 153 CA LYS A 9 -16.164 -2.175 -2.870 1.00 0.00 C ATOM 154 C LYS A 9 -15.113 -1.347 -2.135 1.00 0.00 C ATOM 155 O LYS A 9 -13.989 -1.175 -2.611 1.00 0.00 O ATOM 156 CB LYS A 9 -17.188 -1.254 -3.541 1.00 0.00 C ATOM 157 CG LYS A 9 -16.590 -0.368 -4.622 1.00 0.00 C ATOM 158 CD LYS A 9 -17.613 0.604 -5.194 1.00 0.00 C ATOM 159 CE LYS A 9 -18.778 -0.116 -5.858 1.00 0.00 C ATOM 160 NZ LYS A 9 -19.695 0.839 -6.544 1.00 0.00 N ATOM 0 H LYS A 9 -17.837 -2.950 -1.872 1.00 0.00 H new ATOM 0 HA LYS A 9 -15.676 -2.768 -3.643 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -17.980 -1.862 -3.978 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -17.651 -0.624 -2.781 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -15.750 0.191 -4.209 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -16.194 -0.991 -5.424 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -17.990 1.244 -4.396 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -17.127 1.254 -5.921 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -18.396 -0.837 -6.581 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -19.333 -0.679 -5.108 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -20.477 0.314 -6.985 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -20.078 1.512 -5.850 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -19.170 1.359 -7.276 1.00 0.00 H new ATOM 174 N LEU A 10 -15.486 -0.859 -0.957 1.00 0.00 N ATOM 175 CA LEU A 10 -14.584 -0.071 -0.130 1.00 0.00 C ATOM 176 C LEU A 10 -13.464 -0.964 0.368 1.00 0.00 C ATOM 177 O LEU A 10 -12.313 -0.552 0.438 1.00 0.00 O ATOM 178 CB LEU A 10 -15.314 0.521 1.079 1.00 0.00 C ATOM 179 CG LEU A 10 -16.776 0.908 0.851 1.00 0.00 C ATOM 180 CD1 LEU A 10 -17.396 1.410 2.145 1.00 0.00 C ATOM 181 CD2 LEU A 10 -16.898 1.955 -0.247 1.00 0.00 C ATOM 0 H LEU A 10 -16.412 -0.997 -0.553 1.00 0.00 H new ATOM 0 HA LEU A 10 -14.191 0.746 -0.734 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -15.272 -0.201 1.894 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -14.771 1.406 1.410 1.00 0.00 H new ATOM 0 HG LEU A 10 -17.319 0.020 0.527 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -18.437 1.682 1.968 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -17.349 0.625 2.899 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -16.847 2.284 2.496 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -17.948 2.213 -0.389 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -16.341 2.847 0.038 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -16.493 1.556 -1.177 1.00 0.00 H new ATOM 193 N VAL A 11 -13.829 -2.196 0.717 1.00 0.00 N ATOM 194 CA VAL A 11 -12.874 -3.172 1.216 1.00 0.00 C ATOM 195 C VAL A 11 -11.769 -3.409 0.203 1.00 0.00 C ATOM 196 O VAL A 11 -10.612 -3.556 0.571 1.00 0.00 O ATOM 197 CB VAL A 11 -13.551 -4.514 1.564 1.00 0.00 C ATOM 198 CG1 VAL A 11 -12.509 -5.564 1.926 1.00 0.00 C ATOM 199 CG2 VAL A 11 -14.542 -4.326 2.706 1.00 0.00 C ATOM 0 H VAL A 11 -14.788 -2.540 0.661 1.00 0.00 H new ATOM 0 HA VAL A 11 -12.446 -2.759 2.130 1.00 0.00 H new ATOM 0 HB VAL A 11 -14.095 -4.864 0.687 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -13.007 -6.503 2.168 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -11.838 -5.717 1.081 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -11.935 -5.225 2.788 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -15.012 -5.281 2.941 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -14.017 -3.954 3.586 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -15.307 -3.608 2.410 1.00 0.00 H new ATOM 209 N LYS A 12 -12.121 -3.428 -1.077 1.00 0.00 N ATOM 210 CA LYS A 12 -11.129 -3.628 -2.125 1.00 0.00 C ATOM 211 C LYS A 12 -10.101 -2.511 -2.067 1.00 0.00 C ATOM 212 O LYS A 12 -8.905 -2.735 -2.257 1.00 0.00 O ATOM 213 CB LYS A 12 -11.789 -3.703 -3.505 1.00 0.00 C ATOM 214 CG LYS A 12 -12.643 -4.949 -3.692 1.00 0.00 C ATOM 215 CD LYS A 12 -11.880 -6.205 -3.280 1.00 0.00 C ATOM 216 CE LYS A 12 -12.707 -7.465 -3.466 1.00 0.00 C ATOM 217 NZ LYS A 12 -12.895 -7.807 -4.903 1.00 0.00 N ATOM 0 H LYS A 12 -13.077 -3.308 -1.412 1.00 0.00 H new ATOM 0 HA LYS A 12 -10.626 -4.580 -1.959 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -12.409 -2.819 -3.653 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -11.015 -3.681 -4.273 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -13.553 -4.862 -3.099 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -12.949 -5.031 -4.735 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -10.966 -6.282 -3.869 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -11.580 -6.120 -2.235 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -12.219 -8.296 -2.957 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -13.681 -7.331 -2.996 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -13.421 -8.701 -4.981 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -13.429 -7.048 -5.373 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -11.966 -7.911 -5.359 1.00 0.00 H new ATOM 231 N LYS A 13 -10.575 -1.314 -1.757 1.00 0.00 N ATOM 232 CA LYS A 13 -9.706 -0.159 -1.616 1.00 0.00 C ATOM 233 C LYS A 13 -8.875 -0.334 -0.343 1.00 0.00 C ATOM 234 O LYS A 13 -7.671 -0.073 -0.321 1.00 0.00 O ATOM 235 CB LYS A 13 -10.557 1.122 -1.563 1.00 0.00 C ATOM 236 CG LYS A 13 -9.776 2.427 -1.702 1.00 0.00 C ATOM 237 CD LYS A 13 -8.973 2.767 -0.454 1.00 0.00 C ATOM 238 CE LYS A 13 -9.856 2.876 0.781 1.00 0.00 C ATOM 239 NZ LYS A 13 -9.058 3.139 2.008 1.00 0.00 N ATOM 0 H LYS A 13 -11.563 -1.118 -1.598 1.00 0.00 H new ATOM 0 HA LYS A 13 -9.032 -0.073 -2.468 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -11.303 1.077 -2.357 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -11.099 1.140 -0.617 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -9.101 2.352 -2.554 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -10.470 3.240 -1.915 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -8.215 2.001 -0.291 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -8.446 3.709 -0.607 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -10.581 3.678 0.640 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -10.422 1.953 0.906 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -9.531 2.709 2.828 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -8.109 2.727 1.900 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -8.975 4.165 2.155 1.00 0.00 H new ATOM 253 N VAL A 14 -9.539 -0.817 0.706 1.00 0.00 N ATOM 254 CA VAL A 14 -8.907 -1.071 1.994 1.00 0.00 C ATOM 255 C VAL A 14 -7.758 -2.056 1.845 1.00 0.00 C ATOM 256 O VAL A 14 -6.728 -1.911 2.486 1.00 0.00 O ATOM 257 CB VAL A 14 -9.924 -1.632 3.019 1.00 0.00 C ATOM 258 CG1 VAL A 14 -9.232 -2.030 4.318 1.00 0.00 C ATOM 259 CG2 VAL A 14 -11.030 -0.618 3.291 1.00 0.00 C ATOM 0 H VAL A 14 -10.533 -1.043 0.684 1.00 0.00 H new ATOM 0 HA VAL A 14 -8.525 -0.118 2.359 1.00 0.00 H new ATOM 0 HB VAL A 14 -10.374 -2.527 2.588 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -9.970 -2.420 5.019 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -8.486 -2.797 4.112 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -8.745 -1.157 4.753 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -11.733 -1.032 4.013 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -10.594 0.297 3.692 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -11.554 -0.393 2.362 1.00 0.00 H new ATOM 269 N LYS A 15 -7.941 -3.054 0.993 1.00 0.00 N ATOM 270 CA LYS A 15 -6.924 -4.067 0.762 1.00 0.00 C ATOM 271 C LYS A 15 -5.610 -3.406 0.369 1.00 0.00 C ATOM 272 O LYS A 15 -4.546 -3.741 0.900 1.00 0.00 O ATOM 273 CB LYS A 15 -7.380 -5.042 -0.327 1.00 0.00 C ATOM 274 CG LYS A 15 -6.579 -6.334 -0.365 1.00 0.00 C ATOM 275 CD LYS A 15 -6.733 -7.119 0.931 1.00 0.00 C ATOM 276 CE LYS A 15 -5.903 -8.392 0.921 1.00 0.00 C ATOM 277 NZ LYS A 15 -6.327 -9.329 -0.158 1.00 0.00 N ATOM 0 H LYS A 15 -8.792 -3.183 0.446 1.00 0.00 H new ATOM 0 HA LYS A 15 -6.771 -4.629 1.683 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -8.432 -5.281 -0.171 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -7.306 -4.550 -1.297 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -6.910 -6.945 -1.204 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -5.526 -6.107 -0.532 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -6.431 -6.495 1.772 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -7.783 -7.371 1.081 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -4.852 -8.138 0.787 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -5.990 -8.889 1.887 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -5.856 -10.247 -0.026 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -7.358 -9.460 -0.119 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -6.063 -8.935 -1.084 1.00 0.00 H new ATOM 291 N HIS A 16 -5.690 -2.443 -0.544 1.00 0.00 N ATOM 292 CA HIS A 16 -4.510 -1.717 -0.977 1.00 0.00 C ATOM 293 C HIS A 16 -4.019 -0.823 0.147 1.00 0.00 C ATOM 294 O HIS A 16 -2.828 -0.691 0.352 1.00 0.00 O ATOM 295 CB HIS A 16 -4.789 -0.861 -2.213 1.00 0.00 C ATOM 296 CG HIS A 16 -3.607 -0.032 -2.625 1.00 0.00 C ATOM 297 ND1 HIS A 16 -2.458 -0.574 -3.158 1.00 0.00 N ATOM 298 CD2 HIS A 16 -3.389 1.304 -2.552 1.00 0.00 C ATOM 299 CE1 HIS A 16 -1.585 0.389 -3.393 1.00 0.00 C ATOM 300 NE2 HIS A 16 -2.125 1.539 -3.036 1.00 0.00 N ATOM 0 H HIS A 16 -6.557 -2.151 -0.994 1.00 0.00 H new ATOM 0 HA HIS A 16 -3.749 -2.452 -1.238 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -5.079 -1.509 -3.040 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -5.635 -0.204 -2.011 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -4.081 2.046 -2.182 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -0.596 0.257 -3.807 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -1.677 2.453 -3.108 1.00 0.00 H new ATOM 309 N THR A 17 -4.953 -0.211 0.865 1.00 0.00 N ATOM 310 CA THR A 17 -4.611 0.677 1.970 1.00 0.00 C ATOM 311 C THR A 17 -3.727 -0.043 2.984 1.00 0.00 C ATOM 312 O THR A 17 -2.716 0.491 3.433 1.00 0.00 O ATOM 313 CB THR A 17 -5.879 1.205 2.675 1.00 0.00 C ATOM 314 OG1 THR A 17 -6.791 1.747 1.706 1.00 0.00 O ATOM 315 CG2 THR A 17 -5.527 2.281 3.694 1.00 0.00 C ATOM 0 H THR A 17 -5.955 -0.313 0.702 1.00 0.00 H new ATOM 0 HA THR A 17 -4.065 1.524 1.554 1.00 0.00 H new ATOM 0 HB THR A 17 -6.349 0.370 3.195 1.00 0.00 H new ATOM 0 HG1 THR A 17 -7.154 1.021 1.157 1.00 0.00 H new ATOM 0 HG21 THR A 17 -6.437 2.637 4.177 1.00 0.00 H new ATOM 0 HG22 THR A 17 -4.856 1.865 4.446 1.00 0.00 H new ATOM 0 HG23 THR A 17 -5.035 3.113 3.190 1.00 0.00 H new ATOM 323 N ILE A 18 -4.109 -1.268 3.323 1.00 0.00 N ATOM 324 CA ILE A 18 -3.359 -2.080 4.268 1.00 0.00 C ATOM 325 C ILE A 18 -1.952 -2.333 3.743 1.00 0.00 C ATOM 326 O ILE A 18 -0.973 -2.280 4.486 1.00 0.00 O ATOM 327 CB ILE A 18 -4.059 -3.438 4.524 1.00 0.00 C ATOM 328 CG1 ILE A 18 -5.480 -3.221 5.058 1.00 0.00 C ATOM 329 CG2 ILE A 18 -3.248 -4.280 5.501 1.00 0.00 C ATOM 330 CD1 ILE A 18 -6.285 -4.500 5.182 1.00 0.00 C ATOM 0 H ILE A 18 -4.943 -1.723 2.952 1.00 0.00 H new ATOM 0 HA ILE A 18 -3.309 -1.531 5.208 1.00 0.00 H new ATOM 0 HB ILE A 18 -4.125 -3.973 3.577 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -5.422 -2.742 6.035 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -6.006 -2.533 4.396 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -3.754 -5.230 5.669 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -2.257 -4.465 5.086 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -3.152 -3.748 6.447 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -7.279 -4.269 5.566 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -6.374 -4.970 4.203 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -5.781 -5.182 5.867 1.00 0.00 H new ATOM 342 N SER A 19 -1.860 -2.606 2.449 1.00 0.00 N ATOM 343 CA SER A 19 -0.574 -2.873 1.814 1.00 0.00 C ATOM 344 C SER A 19 0.313 -1.624 1.799 1.00 0.00 C ATOM 345 O SER A 19 1.431 -1.642 2.301 1.00 0.00 O ATOM 346 CB SER A 19 -0.786 -3.373 0.383 1.00 0.00 C ATOM 347 OG SER A 19 -1.670 -4.481 0.347 1.00 0.00 O ATOM 0 H SER A 19 -2.660 -2.649 1.817 1.00 0.00 H new ATOM 0 HA SER A 19 -0.069 -3.642 2.398 1.00 0.00 H new ATOM 0 HB2 SER A 19 -1.187 -2.566 -0.230 1.00 0.00 H new ATOM 0 HB3 SER A 19 0.173 -3.657 -0.051 1.00 0.00 H new ATOM 0 HG SER A 19 -2.583 -4.178 0.535 1.00 0.00 H new ATOM 353 N GLU A 20 -0.187 -0.545 1.211 1.00 0.00 N ATOM 354 CA GLU A 20 0.561 0.703 1.113 1.00 0.00 C ATOM 355 C GLU A 20 1.003 1.202 2.487 1.00 0.00 C ATOM 356 O GLU A 20 1.916 2.021 2.586 1.00 0.00 O ATOM 357 CB GLU A 20 -0.246 1.782 0.379 1.00 0.00 C ATOM 358 CG GLU A 20 -1.467 2.282 1.134 1.00 0.00 C ATOM 359 CD GLU A 20 -2.086 3.506 0.480 1.00 0.00 C ATOM 360 OE1 GLU A 20 -1.356 4.500 0.278 1.00 0.00 O ATOM 361 OE2 GLU A 20 -3.296 3.473 0.170 1.00 0.00 O ATOM 0 H GLU A 20 -1.116 -0.509 0.791 1.00 0.00 H new ATOM 0 HA GLU A 20 1.457 0.495 0.529 1.00 0.00 H new ATOM 0 HB2 GLU A 20 0.409 2.629 0.172 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -0.568 1.385 -0.584 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -2.210 1.486 1.187 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -1.184 2.524 2.159 1.00 0.00 H new ATOM 368 N THR A 21 0.364 0.704 3.545 1.00 0.00 N ATOM 369 CA THR A 21 0.718 1.101 4.904 1.00 0.00 C ATOM 370 C THR A 21 2.178 0.769 5.211 1.00 0.00 C ATOM 371 O THR A 21 2.919 1.601 5.737 1.00 0.00 O ATOM 372 CB THR A 21 -0.176 0.399 5.950 1.00 0.00 C ATOM 373 OG1 THR A 21 -1.551 0.753 5.751 1.00 0.00 O ATOM 374 CG2 THR A 21 0.241 0.768 7.366 1.00 0.00 C ATOM 0 H THR A 21 -0.398 0.028 3.486 1.00 0.00 H new ATOM 0 HA THR A 21 0.565 2.179 4.965 1.00 0.00 H new ATOM 0 HB THR A 21 -0.055 -0.676 5.819 1.00 0.00 H new ATOM 0 HG1 THR A 21 -1.891 0.306 4.948 1.00 0.00 H new ATOM 0 HG21 THR A 21 -0.406 0.259 8.080 1.00 0.00 H new ATOM 0 HG22 THR A 21 1.274 0.464 7.532 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.154 1.846 7.502 1.00 0.00 H new ATOM 382 N ALA A 22 2.587 -0.455 4.885 1.00 0.00 N ATOM 383 CA ALA A 22 3.954 -0.889 5.139 1.00 0.00 C ATOM 384 C ALA A 22 4.312 -2.124 4.319 1.00 0.00 C ATOM 385 O ALA A 22 4.954 -3.050 4.820 1.00 0.00 O ATOM 386 CB ALA A 22 4.155 -1.162 6.625 1.00 0.00 C ATOM 0 H ALA A 22 1.993 -1.159 4.447 1.00 0.00 H new ATOM 0 HA ALA A 22 4.621 -0.083 4.832 1.00 0.00 H new ATOM 0 HB1 ALA A 22 5.181 -1.486 6.800 1.00 0.00 H new ATOM 0 HB2 ALA A 22 3.960 -0.252 7.192 1.00 0.00 H new ATOM 0 HB3 ALA A 22 3.468 -1.944 6.947 1.00 0.00 H new ATOM 392 N HIS A 23 3.922 -2.131 3.044 1.00 0.00 N ATOM 393 CA HIS A 23 4.240 -3.257 2.164 1.00 0.00 C ATOM 394 C HIS A 23 5.682 -3.156 1.676 1.00 0.00 C ATOM 395 O HIS A 23 6.034 -3.716 0.646 1.00 0.00 O ATOM 396 CB HIS A 23 3.287 -3.334 0.957 1.00 0.00 C ATOM 397 CG HIS A 23 3.375 -2.172 0.006 1.00 0.00 C ATOM 398 ND1 HIS A 23 2.829 -2.201 -1.261 1.00 0.00 N ATOM 399 CD2 HIS A 23 3.932 -0.944 0.139 1.00 0.00 C ATOM 400 CE1 HIS A 23 3.045 -1.047 -1.862 1.00 0.00 C ATOM 401 NE2 HIS A 23 3.714 -0.263 -1.036 1.00 0.00 N ATOM 0 H HIS A 23 3.392 -1.380 2.601 1.00 0.00 H new ATOM 0 HA HIS A 23 4.113 -4.169 2.748 1.00 0.00 H new ATOM 0 HB2 HIS A 23 3.494 -4.252 0.407 1.00 0.00 H new ATOM 0 HB3 HIS A 23 2.263 -3.407 1.325 1.00 0.00 H new ATOM 0 HD2 HIS A 23 4.452 -0.569 1.008 1.00 0.00 H new ATOM 0 HE1 HIS A 23 2.728 -0.787 -2.861 1.00 0.00 H new ATOM 0 HE2 HIS A 23 4.019 0.690 -1.236 1.00 0.00 H new ATOM 410 N VAL A 24 6.505 -2.436 2.427 1.00 0.00 N ATOM 411 CA VAL A 24 7.905 -2.254 2.084 1.00 0.00 C ATOM 412 C VAL A 24 8.654 -3.578 2.197 1.00 0.00 C ATOM 413 O VAL A 24 9.697 -3.774 1.576 1.00 0.00 O ATOM 414 CB VAL A 24 8.561 -1.188 2.987 1.00 0.00 C ATOM 415 CG1 VAL A 24 8.888 -1.753 4.363 1.00 0.00 C ATOM 416 CG2 VAL A 24 9.797 -0.603 2.321 1.00 0.00 C ATOM 0 H VAL A 24 6.221 -1.965 3.286 1.00 0.00 H new ATOM 0 HA VAL A 24 7.960 -1.905 1.053 1.00 0.00 H new ATOM 0 HB VAL A 24 7.843 -0.381 3.129 1.00 0.00 H new ATOM 0 HG11 VAL A 24 9.349 -0.977 4.975 1.00 0.00 H new ATOM 0 HG12 VAL A 24 7.971 -2.097 4.842 1.00 0.00 H new ATOM 0 HG13 VAL A 24 9.578 -2.590 4.258 1.00 0.00 H new ATOM 0 HG21 VAL A 24 10.243 0.146 2.975 1.00 0.00 H new ATOM 0 HG22 VAL A 24 10.520 -1.397 2.133 1.00 0.00 H new ATOM 0 HG23 VAL A 24 9.516 -0.138 1.376 1.00 0.00 H new ATOM 426 N ALA A 25 8.103 -4.493 2.989 1.00 0.00 N ATOM 427 CA ALA A 25 8.705 -5.807 3.168 1.00 0.00 C ATOM 428 C ALA A 25 8.433 -6.676 1.944 1.00 0.00 C ATOM 429 O ALA A 25 9.322 -7.366 1.444 1.00 0.00 O ATOM 430 CB ALA A 25 8.168 -6.471 4.427 1.00 0.00 C ATOM 0 H ALA A 25 7.242 -4.348 3.516 1.00 0.00 H new ATOM 0 HA ALA A 25 9.783 -5.688 3.279 1.00 0.00 H new ATOM 0 HB1 ALA A 25 8.628 -7.452 4.546 1.00 0.00 H new ATOM 0 HB2 ALA A 25 8.403 -5.853 5.293 1.00 0.00 H new ATOM 0 HB3 ALA A 25 7.087 -6.585 4.346 1.00 0.00 H new ATOM 436 N LYS A 26 7.194 -6.622 1.461 1.00 0.00 N ATOM 437 CA LYS A 26 6.788 -7.386 0.287 1.00 0.00 C ATOM 438 C LYS A 26 7.459 -6.825 -0.961 1.00 0.00 C ATOM 439 O LYS A 26 8.106 -7.545 -1.721 1.00 0.00 O ATOM 440 CB LYS A 26 5.270 -7.318 0.122 1.00 0.00 C ATOM 441 CG LYS A 26 4.767 -8.018 -1.126 1.00 0.00 C ATOM 442 CD LYS A 26 3.451 -7.432 -1.602 1.00 0.00 C ATOM 443 CE LYS A 26 2.994 -8.095 -2.890 1.00 0.00 C ATOM 444 NZ LYS A 26 1.843 -7.384 -3.503 1.00 0.00 N ATOM 0 H LYS A 26 6.451 -6.054 1.868 1.00 0.00 H new ATOM 0 HA LYS A 26 7.092 -8.424 0.422 1.00 0.00 H new ATOM 0 HB2 LYS A 26 4.797 -7.765 0.996 1.00 0.00 H new ATOM 0 HB3 LYS A 26 4.962 -6.273 0.092 1.00 0.00 H new ATOM 0 HG2 LYS A 26 5.512 -7.932 -1.917 1.00 0.00 H new ATOM 0 HG3 LYS A 26 4.640 -9.081 -0.922 1.00 0.00 H new ATOM 0 HD2 LYS A 26 2.691 -7.563 -0.832 1.00 0.00 H new ATOM 0 HD3 LYS A 26 3.563 -6.359 -1.761 1.00 0.00 H new ATOM 0 HE2 LYS A 26 3.822 -8.122 -3.598 1.00 0.00 H new ATOM 0 HE3 LYS A 26 2.715 -9.129 -2.687 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 1.562 -7.869 -4.379 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 1.043 -7.380 -2.838 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 2.116 -6.405 -3.721 1.00 0.00 H new ATOM 458 N ASP A 27 7.297 -5.525 -1.148 1.00 0.00 N ATOM 459 CA ASP A 27 7.881 -4.820 -2.276 1.00 0.00 C ATOM 460 C ASP A 27 9.221 -4.226 -1.871 1.00 0.00 C ATOM 461 O ASP A 27 9.518 -3.076 -2.162 1.00 0.00 O ATOM 462 CB ASP A 27 6.933 -3.719 -2.764 1.00 0.00 C ATOM 463 CG ASP A 27 5.755 -4.272 -3.540 1.00 0.00 C ATOM 464 OD1 ASP A 27 5.986 -4.964 -4.551 1.00 0.00 O ATOM 465 OD2 ASP A 27 4.598 -4.004 -3.145 1.00 0.00 O ATOM 0 H ASP A 27 6.756 -4.929 -0.521 1.00 0.00 H new ATOM 0 HA ASP A 27 8.038 -5.524 -3.093 1.00 0.00 H new ATOM 0 HB2 ASP A 27 6.567 -3.153 -1.908 1.00 0.00 H new ATOM 0 HB3 ASP A 27 7.485 -3.022 -3.395 1.00 0.00 H new ATOM 470 N THR A 28 10.019 -5.020 -1.177 1.00 0.00 N ATOM 471 CA THR A 28 11.327 -4.577 -0.706 1.00 0.00 C ATOM 472 C THR A 28 12.257 -4.228 -1.871 1.00 0.00 C ATOM 473 O THR A 28 12.952 -3.213 -1.839 1.00 0.00 O ATOM 474 CB THR A 28 11.978 -5.643 0.205 1.00 0.00 C ATOM 475 OG1 THR A 28 13.283 -5.221 0.621 1.00 0.00 O ATOM 476 CG2 THR A 28 12.078 -6.991 -0.499 1.00 0.00 C ATOM 0 H THR A 28 9.785 -5.980 -0.925 1.00 0.00 H new ATOM 0 HA THR A 28 11.171 -3.671 -0.121 1.00 0.00 H new ATOM 0 HB THR A 28 11.339 -5.757 1.081 1.00 0.00 H new ATOM 0 HG1 THR A 28 13.680 -5.906 1.198 1.00 0.00 H new ATOM 0 HG21 THR A 28 12.540 -7.717 0.170 1.00 0.00 H new ATOM 0 HG22 THR A 28 11.080 -7.333 -0.773 1.00 0.00 H new ATOM 0 HG23 THR A 28 12.685 -6.888 -1.398 1.00 0.00 H new ATOM 484 N ALA A 29 12.260 -5.063 -2.904 1.00 0.00 N ATOM 485 CA ALA A 29 13.102 -4.819 -4.071 1.00 0.00 C ATOM 486 C ALA A 29 12.528 -3.698 -4.932 1.00 0.00 C ATOM 487 O ALA A 29 13.263 -2.878 -5.481 1.00 0.00 O ATOM 488 CB ALA A 29 13.258 -6.093 -4.891 1.00 0.00 C ATOM 0 H ALA A 29 11.693 -5.909 -2.958 1.00 0.00 H new ATOM 0 HA ALA A 29 14.086 -4.508 -3.720 1.00 0.00 H new ATOM 0 HB1 ALA A 29 13.889 -5.893 -5.757 1.00 0.00 H new ATOM 0 HB2 ALA A 29 13.719 -6.867 -4.277 1.00 0.00 H new ATOM 0 HB3 ALA A 29 12.278 -6.432 -5.226 1.00 0.00 H new ATOM 494 N VAL A 30 11.208 -3.680 -5.055 1.00 0.00 N ATOM 495 CA VAL A 30 10.520 -2.675 -5.860 1.00 0.00 C ATOM 496 C VAL A 30 10.648 -1.270 -5.262 1.00 0.00 C ATOM 497 O VAL A 30 11.074 -0.338 -5.938 1.00 0.00 O ATOM 498 CB VAL A 30 9.026 -3.029 -6.018 1.00 0.00 C ATOM 499 CG1 VAL A 30 8.298 -1.964 -6.828 1.00 0.00 C ATOM 500 CG2 VAL A 30 8.866 -4.400 -6.663 1.00 0.00 C ATOM 0 H VAL A 30 10.587 -4.353 -4.606 1.00 0.00 H new ATOM 0 HA VAL A 30 11.001 -2.674 -6.838 1.00 0.00 H new ATOM 0 HB VAL A 30 8.578 -3.062 -5.025 1.00 0.00 H new ATOM 0 HG11 VAL A 30 7.247 -2.236 -6.925 1.00 0.00 H new ATOM 0 HG12 VAL A 30 8.378 -1.003 -6.321 1.00 0.00 H new ATOM 0 HG13 VAL A 30 8.747 -1.890 -7.818 1.00 0.00 H new ATOM 0 HG21 VAL A 30 7.806 -4.632 -6.766 1.00 0.00 H new ATOM 0 HG22 VAL A 30 9.334 -4.396 -7.647 1.00 0.00 H new ATOM 0 HG23 VAL A 30 9.343 -5.154 -6.038 1.00 0.00 H new ATOM 510 N ILE A 31 10.260 -1.122 -4.003 1.00 0.00 N ATOM 511 CA ILE A 31 10.311 0.172 -3.324 1.00 0.00 C ATOM 512 C ILE A 31 11.744 0.662 -3.126 1.00 0.00 C ATOM 513 O ILE A 31 12.087 1.762 -3.551 1.00 0.00 O ATOM 514 CB ILE A 31 9.597 0.120 -1.955 1.00 0.00 C ATOM 515 CG1 ILE A 31 8.124 -0.258 -2.144 1.00 0.00 C ATOM 516 CG2 ILE A 31 9.719 1.461 -1.238 1.00 0.00 C ATOM 517 CD1 ILE A 31 7.355 -0.399 -0.848 1.00 0.00 C ATOM 0 H ILE A 31 9.904 -1.884 -3.426 1.00 0.00 H new ATOM 0 HA ILE A 31 9.791 0.876 -3.974 1.00 0.00 H new ATOM 0 HB ILE A 31 10.076 -0.641 -1.339 1.00 0.00 H new ATOM 0 HG12 ILE A 31 7.641 0.500 -2.761 1.00 0.00 H new ATOM 0 HG13 ILE A 31 8.068 -1.198 -2.692 1.00 0.00 H new ATOM 0 HG21 ILE A 31 9.210 1.407 -0.275 1.00 0.00 H new ATOM 0 HG22 ILE A 31 10.772 1.694 -1.079 1.00 0.00 H new ATOM 0 HG23 ILE A 31 9.262 2.242 -1.846 1.00 0.00 H new ATOM 0 HD11 ILE A 31 6.321 -0.668 -1.066 1.00 0.00 H new ATOM 0 HD12 ILE A 31 7.811 -1.178 -0.237 1.00 0.00 H new ATOM 0 HD13 ILE A 31 7.378 0.547 -0.307 1.00 0.00 H new ATOM 529 N ALA A 32 12.578 -0.150 -2.480 1.00 0.00 N ATOM 530 CA ALA A 32 13.970 0.230 -2.237 1.00 0.00 C ATOM 531 C ALA A 32 14.722 0.399 -3.550 1.00 0.00 C ATOM 532 O ALA A 32 15.555 1.296 -3.695 1.00 0.00 O ATOM 533 CB ALA A 32 14.663 -0.794 -1.351 1.00 0.00 C ATOM 0 H ALA A 32 12.319 -1.068 -2.118 1.00 0.00 H new ATOM 0 HA ALA A 32 13.972 1.188 -1.717 1.00 0.00 H new ATOM 0 HB1 ALA A 32 15.697 -0.491 -1.184 1.00 0.00 H new ATOM 0 HB2 ALA A 32 14.144 -0.858 -0.394 1.00 0.00 H new ATOM 0 HB3 ALA A 32 14.645 -1.769 -1.839 1.00 0.00 H new ATOM 539 N GLY A 33 14.420 -0.466 -4.511 1.00 0.00 N ATOM 540 CA GLY A 33 15.067 -0.390 -5.803 1.00 0.00 C ATOM 541 C GLY A 33 14.756 0.914 -6.508 1.00 0.00 C ATOM 542 O GLY A 33 15.631 1.528 -7.115 1.00 0.00 O ATOM 0 H GLY A 33 13.738 -1.218 -4.416 1.00 0.00 H new ATOM 0 HA2 GLY A 33 16.145 -0.487 -5.677 1.00 0.00 H new ATOM 0 HA3 GLY A 33 14.742 -1.226 -6.423 1.00 0.00 H new ATOM 546 N SER A 34 13.500 1.339 -6.411 1.00 0.00 N ATOM 547 CA SER A 34 13.050 2.582 -7.030 1.00 0.00 C ATOM 548 C SER A 34 13.365 3.786 -6.138 1.00 0.00 C ATOM 549 O SER A 34 12.521 4.656 -5.923 1.00 0.00 O ATOM 550 CB SER A 34 11.549 2.509 -7.314 1.00 0.00 C ATOM 551 OG SER A 34 11.232 1.358 -8.080 1.00 0.00 O ATOM 0 H SER A 34 12.770 0.836 -5.905 1.00 0.00 H new ATOM 0 HA SER A 34 13.586 2.711 -7.971 1.00 0.00 H new ATOM 0 HB2 SER A 34 10.998 2.488 -6.374 1.00 0.00 H new ATOM 0 HB3 SER A 34 11.232 3.405 -7.849 1.00 0.00 H new ATOM 0 HG SER A 34 11.126 0.587 -7.484 1.00 0.00 H new ATOM 557 N GLY A 35 14.588 3.826 -5.628 1.00 0.00 N ATOM 558 CA GLY A 35 15.013 4.915 -4.770 1.00 0.00 C ATOM 559 C GLY A 35 16.464 4.763 -4.368 1.00 0.00 C ATOM 560 O GLY A 35 17.326 5.497 -4.845 1.00 0.00 O ATOM 0 H GLY A 35 15.301 3.116 -5.795 1.00 0.00 H new ATOM 0 HA2 GLY A 35 14.874 5.864 -5.288 1.00 0.00 H new ATOM 0 HA3 GLY A 35 14.387 4.944 -3.878 1.00 0.00 H new ATOM 564 N ALA A 36 16.738 3.783 -3.516 1.00 0.00 N ATOM 565 CA ALA A 36 18.101 3.518 -3.080 1.00 0.00 C ATOM 566 C ALA A 36 18.936 3.079 -4.273 1.00 0.00 C ATOM 567 O ALA A 36 20.026 3.603 -4.514 1.00 0.00 O ATOM 568 CB ALA A 36 18.121 2.457 -1.990 1.00 0.00 C ATOM 0 H ALA A 36 16.036 3.161 -3.115 1.00 0.00 H new ATOM 0 HA ALA A 36 18.526 4.431 -2.663 1.00 0.00 H new ATOM 0 HB1 ALA A 36 19.150 2.274 -1.679 1.00 0.00 H new ATOM 0 HB2 ALA A 36 17.539 2.802 -1.135 1.00 0.00 H new ATOM 0 HB3 ALA A 36 17.689 1.533 -2.374 1.00 0.00 H new ATOM 574 N ALA A 37 18.394 2.136 -5.043 1.00 0.00 N ATOM 575 CA ALA A 37 19.065 1.641 -6.240 1.00 0.00 C ATOM 576 C ALA A 37 18.848 2.602 -7.411 1.00 0.00 C ATOM 577 O ALA A 37 18.697 2.184 -8.558 1.00 0.00 O ATOM 578 CB ALA A 37 18.575 0.241 -6.586 1.00 0.00 C ATOM 0 H ALA A 37 17.491 1.700 -4.857 1.00 0.00 H new ATOM 0 HA ALA A 37 20.135 1.585 -6.041 1.00 0.00 H new ATOM 0 HB1 ALA A 37 19.086 -0.112 -7.482 1.00 0.00 H new ATOM 0 HB2 ALA A 37 18.787 -0.434 -5.757 1.00 0.00 H new ATOM 0 HB3 ALA A 37 17.501 0.266 -6.768 1.00 0.00 H new ATOM 584 N VAL A 38 18.848 3.896 -7.100 1.00 0.00 N ATOM 585 CA VAL A 38 18.668 4.946 -8.093 1.00 0.00 C ATOM 586 C VAL A 38 19.572 6.121 -7.755 1.00 0.00 C ATOM 587 O VAL A 38 20.490 6.445 -8.504 1.00 0.00 O ATOM 588 CB VAL A 38 17.207 5.444 -8.143 1.00 0.00 C ATOM 589 CG1 VAL A 38 17.068 6.610 -9.111 1.00 0.00 C ATOM 590 CG2 VAL A 38 16.263 4.314 -8.523 1.00 0.00 C ATOM 0 H VAL A 38 18.973 4.244 -6.150 1.00 0.00 H new ATOM 0 HA VAL A 38 18.923 4.528 -9.067 1.00 0.00 H new ATOM 0 HB VAL A 38 16.934 5.793 -7.147 1.00 0.00 H new ATOM 0 HG11 VAL A 38 16.031 6.945 -9.131 1.00 0.00 H new ATOM 0 HG12 VAL A 38 17.708 7.430 -8.787 1.00 0.00 H new ATOM 0 HG13 VAL A 38 17.365 6.291 -10.110 1.00 0.00 H new ATOM 0 HG21 VAL A 38 15.240 4.689 -8.552 1.00 0.00 H new ATOM 0 HG22 VAL A 38 16.535 3.927 -9.505 1.00 0.00 H new ATOM 0 HG23 VAL A 38 16.336 3.515 -7.785 1.00 0.00 H new ATOM 600 N VAL A 39 19.320 6.740 -6.604 1.00 0.00 N ATOM 601 CA VAL A 39 20.127 7.866 -6.155 1.00 0.00 C ATOM 602 C VAL A 39 21.560 7.409 -5.917 1.00 0.00 C ATOM 603 O VAL A 39 22.514 8.087 -6.289 1.00 0.00 O ATOM 604 CB VAL A 39 19.553 8.514 -4.870 1.00 0.00 C ATOM 605 CG1 VAL A 39 19.551 7.531 -3.704 1.00 0.00 C ATOM 606 CG2 VAL A 39 20.326 9.775 -4.512 1.00 0.00 C ATOM 0 H VAL A 39 18.565 6.480 -5.969 1.00 0.00 H new ATOM 0 HA VAL A 39 20.108 8.624 -6.938 1.00 0.00 H new ATOM 0 HB VAL A 39 18.518 8.790 -5.071 1.00 0.00 H new ATOM 0 HG11 VAL A 39 19.142 8.018 -2.818 1.00 0.00 H new ATOM 0 HG12 VAL A 39 18.938 6.666 -3.958 1.00 0.00 H new ATOM 0 HG13 VAL A 39 20.571 7.206 -3.501 1.00 0.00 H new ATOM 0 HG21 VAL A 39 19.907 10.214 -3.607 1.00 0.00 H new ATOM 0 HG22 VAL A 39 21.373 9.524 -4.342 1.00 0.00 H new ATOM 0 HG23 VAL A 39 20.253 10.491 -5.330 1.00 0.00 H new ATOM 616 N ALA A 40 21.700 6.233 -5.317 1.00 0.00 N ATOM 617 CA ALA A 40 23.011 5.659 -5.054 1.00 0.00 C ATOM 618 C ALA A 40 23.530 4.938 -6.295 1.00 0.00 C ATOM 619 O ALA A 40 24.733 4.767 -6.474 1.00 0.00 O ATOM 620 CB ALA A 40 22.949 4.707 -3.867 1.00 0.00 C ATOM 0 H ALA A 40 20.918 5.658 -5.003 1.00 0.00 H new ATOM 0 HA ALA A 40 23.701 6.466 -4.808 1.00 0.00 H new ATOM 0 HB1 ALA A 40 23.938 4.287 -3.685 1.00 0.00 H new ATOM 0 HB2 ALA A 40 22.617 5.250 -2.982 1.00 0.00 H new ATOM 0 HB3 ALA A 40 22.247 3.901 -4.083 1.00 0.00 H new ATOM 626 N ALA A 41 22.602 4.507 -7.146 1.00 0.00 N ATOM 627 CA ALA A 41 22.945 3.795 -8.372 1.00 0.00 C ATOM 628 C ALA A 41 23.049 4.742 -9.566 1.00 0.00 C ATOM 629 O ALA A 41 22.438 4.510 -10.609 1.00 0.00 O ATOM 630 CB ALA A 41 21.927 2.700 -8.646 1.00 0.00 C ATOM 0 H ALA A 41 21.600 4.640 -7.006 1.00 0.00 H new ATOM 0 HA ALA A 41 23.926 3.341 -8.230 1.00 0.00 H new ATOM 0 HB1 ALA A 41 22.194 2.176 -9.564 1.00 0.00 H new ATOM 0 HB2 ALA A 41 21.919 1.995 -7.815 1.00 0.00 H new ATOM 0 HB3 ALA A 41 20.937 3.143 -8.756 1.00 0.00 H new ATOM 636 N THR A 42 23.838 5.797 -9.413 1.00 0.00 N ATOM 637 CA THR A 42 24.045 6.774 -10.479 1.00 0.00 C ATOM 638 C THR A 42 25.391 7.468 -10.310 1.00 0.00 C ATOM 639 O THR A 42 25.848 8.120 -11.271 1.00 0.00 O ATOM 640 CB THR A 42 22.924 7.839 -10.527 1.00 0.00 C ATOM 641 OG1 THR A 42 22.438 8.117 -9.206 1.00 0.00 O ATOM 642 CG2 THR A 42 21.773 7.392 -11.419 1.00 0.00 C ATOM 643 OXT THR A 42 25.984 7.341 -9.217 1.00 0.00 O ATOM 0 H THR A 42 24.350 6.001 -8.555 1.00 0.00 H new ATOM 0 HA THR A 42 24.025 6.222 -11.419 1.00 0.00 H new ATOM 0 HB THR A 42 23.351 8.749 -10.950 1.00 0.00 H new ATOM 0 HG1 THR A 42 21.905 7.359 -8.887 1.00 0.00 H new ATOM 0 HG21 THR A 42 21.002 8.162 -11.431 1.00 0.00 H new ATOM 0 HG22 THR A 42 22.140 7.230 -12.432 1.00 0.00 H new ATOM 0 HG23 THR A 42 21.352 6.464 -11.032 1.00 0.00 H new TER 651 THR A 42