USER MOD reduce.3.24.130724 H: found=0, std=0, add=283, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 281 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 8 SER OG : rot -63:sc= 0.0335 USER MOD Set 1.2: A 15 GLN : amide:sc= -2.24! C(o=-2.2!,f=-2.3!) USER MOD Single : A 6 HIS : no HD1:sc= -0.577 X(o=-0.58,f=-0.1) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= -0.135 X(o=-0.13,f=0) USER MOD Single : A 14 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= 0 K(o=0,f=-1.4) USER MOD Single : A 28 LYS NZ :NH3+ 160:sc= 0 (180deg=-0.261) USER MOD Single : A 35 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 23 N GLU A 3 -2.920 1.702 -7.368 1.00 54.12 N ATOM 24 CA GLU A 3 -2.062 1.504 -8.530 1.00 42.51 C ATOM 25 C GLU A 3 -1.051 2.640 -8.659 1.00 3.22 C ATOM 26 O GLU A 3 -1.387 3.810 -8.474 1.00 33.02 O ATOM 27 CB GLU A 3 -2.904 1.410 -9.804 1.00 62.21 C ATOM 28 CG GLU A 3 -2.217 0.660 -10.933 1.00 51.03 C ATOM 29 CD GLU A 3 -3.172 0.286 -12.051 1.00 3.14 C ATOM 30 OE1 GLU A 3 -4.356 0.675 -11.975 1.00 44.44 O ATOM 31 OE2 GLU A 3 -2.734 -0.396 -13.001 1.00 23.24 O ATOM 0 HA GLU A 3 -1.518 0.569 -8.393 1.00 42.51 H new ATOM 0 HB2 GLU A 3 -3.847 0.915 -9.571 1.00 62.21 H new ATOM 0 HB3 GLU A 3 -3.148 2.417 -10.143 1.00 62.21 H new ATOM 0 HG2 GLU A 3 -1.414 1.276 -11.337 1.00 51.03 H new ATOM 0 HG3 GLU A 3 -1.756 -0.245 -10.536 1.00 51.03 H new ATOM 38 N PHE A 4 0.190 2.287 -8.977 1.00 22.42 N ATOM 39 CA PHE A 4 1.252 3.275 -9.129 1.00 34.11 C ATOM 40 C PHE A 4 0.831 4.381 -10.093 1.00 20.43 C ATOM 41 O PHE A 4 1.256 5.529 -9.961 1.00 31.54 O ATOM 42 CB PHE A 4 2.533 2.605 -9.631 1.00 13.53 C ATOM 43 CG PHE A 4 2.307 1.665 -10.780 1.00 42.42 C ATOM 44 CD1 PHE A 4 2.176 2.149 -12.072 1.00 74.51 C ATOM 45 CD2 PHE A 4 2.226 0.298 -10.569 1.00 1.43 C ATOM 46 CE1 PHE A 4 1.968 1.286 -13.132 1.00 44.12 C ATOM 47 CE2 PHE A 4 2.019 -0.569 -11.625 1.00 5.22 C ATOM 48 CZ PHE A 4 1.889 -0.074 -12.908 1.00 22.31 C ATOM 0 H PHE A 4 0.485 1.323 -9.135 1.00 22.42 H new ATOM 0 HA PHE A 4 1.442 3.721 -8.153 1.00 34.11 H new ATOM 0 HB2 PHE A 4 3.241 3.376 -9.936 1.00 13.53 H new ATOM 0 HB3 PHE A 4 2.993 2.057 -8.809 1.00 13.53 H new ATOM 0 HD1 PHE A 4 2.237 3.212 -12.253 1.00 74.51 H new ATOM 0 HD2 PHE A 4 2.326 -0.094 -9.568 1.00 1.43 H new ATOM 0 HE1 PHE A 4 1.867 1.675 -14.134 1.00 44.12 H new ATOM 0 HE2 PHE A 4 1.959 -1.633 -11.447 1.00 5.22 H new ATOM 0 HZ PHE A 4 1.726 -0.750 -13.735 1.00 22.31 H new ATOM 58 N ARG A 5 -0.006 4.026 -11.062 1.00 61.31 N ATOM 59 CA ARG A 5 -0.483 4.986 -12.049 1.00 41.45 C ATOM 60 C ARG A 5 -2.008 5.039 -12.064 1.00 42.30 C ATOM 61 O ARG A 5 -2.668 4.099 -12.508 1.00 0.31 O ATOM 62 CB ARG A 5 0.039 4.622 -13.441 1.00 33.24 C ATOM 63 CG ARG A 5 1.395 5.229 -13.761 1.00 32.10 C ATOM 64 CD ARG A 5 1.253 6.564 -14.474 1.00 52.42 C ATOM 65 NE ARG A 5 2.264 6.740 -15.514 1.00 13.05 N ATOM 66 CZ ARG A 5 2.179 6.193 -16.721 1.00 53.42 C ATOM 67 NH1 ARG A 5 1.135 5.441 -17.040 1.00 33.10 N ATOM 68 NH2 ARG A 5 3.139 6.400 -17.613 1.00 62.42 N ATOM 0 H ARG A 5 -0.368 3.080 -11.184 1.00 61.31 H new ATOM 0 HA ARG A 5 -0.105 5.970 -11.773 1.00 41.45 H new ATOM 0 HB2 ARG A 5 0.108 3.537 -13.522 1.00 33.24 H new ATOM 0 HB3 ARG A 5 -0.683 4.952 -14.188 1.00 33.24 H new ATOM 0 HG2 ARG A 5 1.960 5.366 -12.839 1.00 32.10 H new ATOM 0 HG3 ARG A 5 1.965 4.541 -14.385 1.00 32.10 H new ATOM 0 HD2 ARG A 5 0.260 6.634 -14.918 1.00 52.42 H new ATOM 0 HD3 ARG A 5 1.335 7.373 -13.748 1.00 52.42 H new ATOM 0 HE ARG A 5 3.080 7.314 -15.301 1.00 13.05 H new ATOM 0 HH11 ARG A 5 0.394 5.281 -16.357 1.00 33.10 H new ATOM 0 HH12 ARG A 5 1.073 5.022 -17.968 1.00 33.10 H new ATOM 0 HH21 ARG A 5 3.943 6.980 -17.372 1.00 62.42 H new ATOM 0 HH22 ARG A 5 3.073 5.980 -18.540 1.00 62.42 H new ATOM 82 N HIS A 6 -2.561 6.145 -11.575 1.00 72.31 N ATOM 83 CA HIS A 6 -4.009 6.320 -11.532 1.00 4.31 C ATOM 84 C HIS A 6 -4.465 7.330 -12.581 1.00 2.23 C ATOM 85 O HIS A 6 -5.494 7.986 -12.419 1.00 31.14 O ATOM 86 CB HIS A 6 -4.447 6.779 -10.141 1.00 5.22 C ATOM 87 CG HIS A 6 -3.782 8.044 -9.690 1.00 62.53 C ATOM 88 ND1 HIS A 6 -2.925 8.100 -8.611 1.00 42.15 N ATOM 89 CD2 HIS A 6 -3.851 9.303 -10.180 1.00 51.34 C ATOM 90 CE1 HIS A 6 -2.497 9.340 -8.456 1.00 51.34 C ATOM 91 NE2 HIS A 6 -3.044 10.090 -9.396 1.00 41.32 N ATOM 0 H HIS A 6 -2.029 6.932 -11.204 1.00 72.31 H new ATOM 0 HA HIS A 6 -4.474 5.359 -11.752 1.00 4.31 H new ATOM 0 HB2 HIS A 6 -5.527 6.926 -10.139 1.00 5.22 H new ATOM 0 HB3 HIS A 6 -4.231 5.989 -9.422 1.00 5.22 H new ATOM 0 HD2 HIS A 6 -4.433 9.629 -11.030 1.00 51.34 H new ATOM 0 HE1 HIS A 6 -1.816 9.682 -7.691 1.00 51.34 H new ATOM 0 HE2 HIS A 6 -2.892 11.091 -9.519 1.00 41.32 H new ATOM 99 N ASP A 7 -3.692 7.450 -13.655 1.00 12.34 N ATOM 100 CA ASP A 7 -4.017 8.380 -14.730 1.00 70.01 C ATOM 101 C ASP A 7 -4.279 7.633 -16.034 1.00 22.40 C ATOM 102 O ASP A 7 -5.109 8.047 -16.843 1.00 33.14 O ATOM 103 CB ASP A 7 -2.881 9.386 -14.924 1.00 15.23 C ATOM 104 CG ASP A 7 -2.244 9.799 -13.612 1.00 24.33 C ATOM 105 OD1 ASP A 7 -2.768 10.728 -12.963 1.00 10.40 O ATOM 106 OD2 ASP A 7 -1.221 9.191 -13.233 1.00 45.20 O ATOM 0 H ASP A 7 -2.836 6.915 -13.804 1.00 12.34 H new ATOM 0 HA ASP A 7 -4.924 8.917 -14.451 1.00 70.01 H new ATOM 0 HB2 ASP A 7 -2.121 8.951 -15.573 1.00 15.23 H new ATOM 0 HB3 ASP A 7 -3.265 10.270 -15.432 1.00 15.23 H new ATOM 111 N SER A 8 -3.564 6.530 -16.232 1.00 23.32 N ATOM 112 CA SER A 8 -3.715 5.727 -17.440 1.00 0.02 C ATOM 113 C SER A 8 -5.173 5.328 -17.647 1.00 63.55 C ATOM 114 O SER A 8 -5.976 5.362 -16.716 1.00 72.45 O ATOM 115 CB SER A 8 -2.838 4.476 -17.359 1.00 40.14 C ATOM 116 OG SER A 8 -1.585 4.691 -17.985 1.00 24.12 O ATOM 0 H SER A 8 -2.874 6.172 -15.571 1.00 23.32 H new ATOM 0 HA SER A 8 -3.397 6.330 -18.290 1.00 0.02 H new ATOM 0 HB2 SER A 8 -2.684 4.202 -16.315 1.00 40.14 H new ATOM 0 HB3 SER A 8 -3.348 3.639 -17.836 1.00 40.14 H new ATOM 0 HG SER A 8 -1.722 4.860 -18.941 1.00 24.12 H new ATOM 122 N GLY A 9 -5.507 4.948 -18.878 1.00 5.45 N ATOM 123 CA GLY A 9 -6.867 4.548 -19.187 1.00 24.22 C ATOM 124 C GLY A 9 -7.271 4.914 -20.601 1.00 35.20 C ATOM 125 O GLY A 9 -8.398 5.350 -20.838 1.00 51.04 O ATOM 0 H GLY A 9 -4.860 4.910 -19.665 1.00 5.45 H new ATOM 0 HA2 GLY A 9 -6.965 3.471 -19.051 1.00 24.22 H new ATOM 0 HA3 GLY A 9 -7.551 5.022 -18.483 1.00 24.22 H new ATOM 129 N TYR A 10 -6.351 4.738 -21.542 1.00 61.13 N ATOM 130 CA TYR A 10 -6.616 5.057 -22.940 1.00 75.21 C ATOM 131 C TYR A 10 -6.051 3.980 -23.861 1.00 74.13 C ATOM 132 O TYR A 10 -5.333 3.085 -23.419 1.00 24.42 O ATOM 133 CB TYR A 10 -6.015 6.417 -23.298 1.00 21.21 C ATOM 134 CG TYR A 10 -6.749 7.129 -24.411 1.00 42.53 C ATOM 135 CD1 TYR A 10 -8.061 7.555 -24.244 1.00 42.05 C ATOM 136 CD2 TYR A 10 -6.129 7.378 -25.630 1.00 55.11 C ATOM 137 CE1 TYR A 10 -8.735 8.206 -25.259 1.00 72.33 C ATOM 138 CE2 TYR A 10 -6.796 8.030 -26.650 1.00 63.51 C ATOM 139 CZ TYR A 10 -8.098 8.441 -26.460 1.00 74.11 C ATOM 140 OH TYR A 10 -8.766 9.090 -27.473 1.00 53.10 O ATOM 0 H TYR A 10 -5.414 4.376 -21.362 1.00 61.13 H new ATOM 0 HA TYR A 10 -7.696 5.098 -23.078 1.00 75.21 H new ATOM 0 HB2 TYR A 10 -6.016 7.050 -22.411 1.00 21.21 H new ATOM 0 HB3 TYR A 10 -4.974 6.279 -23.591 1.00 21.21 H new ATOM 0 HD1 TYR A 10 -8.562 7.374 -23.305 1.00 42.05 H new ATOM 0 HD2 TYR A 10 -5.109 7.057 -25.783 1.00 55.11 H new ATOM 0 HE1 TYR A 10 -9.755 8.529 -25.113 1.00 72.33 H new ATOM 0 HE2 TYR A 10 -6.300 8.216 -27.591 1.00 63.51 H new ATOM 0 HH TYR A 10 -8.176 9.177 -28.251 1.00 53.10 H new ATOM 150 N GLU A 11 -6.382 4.076 -25.145 1.00 73.43 N ATOM 151 CA GLU A 11 -5.908 3.110 -26.130 1.00 32.24 C ATOM 152 C GLU A 11 -4.469 3.411 -26.538 1.00 52.23 C ATOM 153 O GLU A 11 -3.814 2.598 -27.190 1.00 42.12 O ATOM 154 CB GLU A 11 -6.813 3.120 -27.363 1.00 71.44 C ATOM 155 CG GLU A 11 -7.003 4.501 -27.968 1.00 33.33 C ATOM 156 CD GLU A 11 -7.505 4.448 -29.398 1.00 33.24 C ATOM 157 OE1 GLU A 11 -8.064 3.403 -29.793 1.00 2.33 O ATOM 158 OE2 GLU A 11 -7.339 5.452 -30.121 1.00 55.14 O ATOM 0 H GLU A 11 -6.976 4.812 -25.527 1.00 73.43 H new ATOM 0 HA GLU A 11 -5.938 2.120 -25.675 1.00 32.24 H new ATOM 0 HB2 GLU A 11 -6.391 2.457 -28.118 1.00 71.44 H new ATOM 0 HB3 GLU A 11 -7.788 2.715 -27.091 1.00 71.44 H new ATOM 0 HG2 GLU A 11 -7.709 5.066 -27.360 1.00 33.33 H new ATOM 0 HG3 GLU A 11 -6.056 5.040 -27.939 1.00 33.33 H new ATOM 165 N VAL A 12 -3.984 4.586 -26.151 1.00 1.44 N ATOM 166 CA VAL A 12 -2.623 4.996 -26.475 1.00 41.34 C ATOM 167 C VAL A 12 -1.616 3.921 -26.081 1.00 13.40 C ATOM 168 O VAL A 12 -1.433 3.631 -24.898 1.00 42.43 O ATOM 169 CB VAL A 12 -2.251 6.315 -25.772 1.00 50.22 C ATOM 170 CG1 VAL A 12 -2.492 6.208 -24.274 1.00 42.11 C ATOM 171 CG2 VAL A 12 -0.804 6.684 -26.063 1.00 31.11 C ATOM 0 H VAL A 12 -4.514 5.271 -25.612 1.00 1.44 H new ATOM 0 HA VAL A 12 -2.587 5.146 -27.554 1.00 41.34 H new ATOM 0 HB VAL A 12 -2.889 7.107 -26.163 1.00 50.22 H new ATOM 0 HG11 VAL A 12 -2.224 7.149 -23.794 1.00 42.11 H new ATOM 0 HG12 VAL A 12 -3.545 5.994 -24.089 1.00 42.11 H new ATOM 0 HG13 VAL A 12 -1.881 5.404 -23.864 1.00 42.11 H new ATOM 0 HG21 VAL A 12 -0.558 7.618 -25.559 1.00 31.11 H new ATOM 0 HG22 VAL A 12 -0.147 5.893 -25.702 1.00 31.11 H new ATOM 0 HG23 VAL A 12 -0.669 6.805 -27.138 1.00 31.11 H new ATOM 181 N HIS A 13 -0.965 3.333 -27.079 1.00 53.05 N ATOM 182 CA HIS A 13 0.025 2.290 -26.837 1.00 32.21 C ATOM 183 C HIS A 13 1.357 2.895 -26.406 1.00 45.14 C ATOM 184 O HIS A 13 2.179 2.228 -25.777 1.00 3.44 O ATOM 185 CB HIS A 13 0.219 1.440 -28.093 1.00 64.00 C ATOM 186 CG HIS A 13 -0.893 0.467 -28.336 1.00 23.31 C ATOM 187 ND1 HIS A 13 -0.763 -0.891 -28.132 1.00 1.24 N ATOM 188 CD2 HIS A 13 -2.161 0.661 -28.767 1.00 40.11 C ATOM 189 CE1 HIS A 13 -1.903 -1.489 -28.428 1.00 65.52 C ATOM 190 NE2 HIS A 13 -2.768 -0.570 -28.816 1.00 44.11 N ATOM 0 H HIS A 13 -1.105 3.561 -28.063 1.00 53.05 H new ATOM 0 HA HIS A 13 -0.342 1.654 -26.031 1.00 32.21 H new ATOM 0 HB2 HIS A 13 0.310 2.099 -28.957 1.00 64.00 H new ATOM 0 HB3 HIS A 13 1.158 0.893 -28.010 1.00 64.00 H new ATOM 0 HD2 HIS A 13 -2.612 1.608 -29.025 1.00 40.11 H new ATOM 0 HE1 HIS A 13 -2.095 -2.550 -28.364 1.00 65.52 H new ATOM 0 HE2 HIS A 13 -3.730 -0.746 -29.105 1.00 44.11 H new ATOM 198 N HIS A 14 1.565 4.162 -26.751 1.00 4.00 N ATOM 199 CA HIS A 14 2.799 4.857 -26.400 1.00 52.11 C ATOM 200 C HIS A 14 3.007 4.865 -24.889 1.00 13.43 C ATOM 201 O HIS A 14 4.136 4.963 -24.409 1.00 70.34 O ATOM 202 CB HIS A 14 2.770 6.291 -26.930 1.00 74.15 C ATOM 203 CG HIS A 14 4.078 7.007 -26.794 1.00 30.14 C ATOM 204 ND1 HIS A 14 4.256 8.098 -25.970 1.00 2.04 N ATOM 205 CD2 HIS A 14 5.276 6.781 -27.381 1.00 25.13 C ATOM 206 CE1 HIS A 14 5.507 8.513 -26.057 1.00 42.41 C ATOM 207 NE2 HIS A 14 6.148 7.731 -26.907 1.00 33.45 N ATOM 0 H HIS A 14 0.896 4.728 -27.273 1.00 4.00 H new ATOM 0 HA HIS A 14 3.631 4.324 -26.861 1.00 52.11 H new ATOM 0 HB2 HIS A 14 2.482 6.275 -27.981 1.00 74.15 H new ATOM 0 HB3 HIS A 14 2.002 6.851 -26.397 1.00 74.15 H new ATOM 0 HD2 HIS A 14 5.504 5.999 -28.090 1.00 25.13 H new ATOM 0 HE1 HIS A 14 5.933 9.350 -25.524 1.00 42.41 H new ATOM 0 HE2 HIS A 14 7.130 7.818 -27.169 1.00 33.45 H new ATOM 215 N GLN A 15 1.910 4.763 -24.145 1.00 10.52 N ATOM 216 CA GLN A 15 1.973 4.761 -22.688 1.00 62.10 C ATOM 217 C GLN A 15 2.467 3.415 -22.167 1.00 12.20 C ATOM 218 O GLN A 15 2.698 3.248 -20.969 1.00 73.33 O ATOM 219 CB GLN A 15 0.599 5.077 -22.096 1.00 55.23 C ATOM 220 CG GLN A 15 -0.288 3.854 -21.930 1.00 74.22 C ATOM 221 CD GLN A 15 -1.757 4.210 -21.813 1.00 34.41 C ATOM 222 OE1 GLN A 15 -2.119 5.201 -21.179 1.00 12.13 O ATOM 223 NE2 GLN A 15 -2.614 3.400 -22.426 1.00 5.34 N ATOM 0 H GLN A 15 0.968 4.681 -24.527 1.00 10.52 H new ATOM 0 HA GLN A 15 2.679 5.532 -22.379 1.00 62.10 H new ATOM 0 HB2 GLN A 15 0.732 5.554 -21.125 1.00 55.23 H new ATOM 0 HB3 GLN A 15 0.093 5.798 -22.738 1.00 55.23 H new ATOM 0 HG2 GLN A 15 -0.146 3.189 -22.782 1.00 74.22 H new ATOM 0 HG3 GLN A 15 0.021 3.304 -21.041 1.00 74.22 H new ATOM 0 HE21 GLN A 15 -2.270 2.589 -22.941 1.00 5.34 H new ATOM 0 HE22 GLN A 15 -3.615 3.589 -22.382 1.00 5.34 H new ATOM 232 N LYS A 16 2.626 2.458 -23.074 1.00 64.42 N ATOM 233 CA LYS A 16 3.093 1.126 -22.708 1.00 25.14 C ATOM 234 C LYS A 16 4.375 1.206 -21.884 1.00 51.31 C ATOM 235 O LYS A 16 4.683 0.302 -21.106 1.00 52.31 O ATOM 236 CB LYS A 16 3.333 0.284 -23.963 1.00 22.44 C ATOM 237 CG LYS A 16 3.922 -1.086 -23.673 1.00 21.14 C ATOM 238 CD LYS A 16 2.939 -1.968 -22.922 1.00 73.41 C ATOM 239 CE LYS A 16 3.655 -3.034 -22.107 1.00 45.02 C ATOM 240 NZ LYS A 16 2.809 -4.243 -21.909 1.00 22.13 N ATOM 0 H LYS A 16 2.438 2.580 -24.069 1.00 64.42 H new ATOM 0 HA LYS A 16 2.321 0.652 -22.102 1.00 25.14 H new ATOM 0 HB2 LYS A 16 2.389 0.159 -24.493 1.00 22.44 H new ATOM 0 HB3 LYS A 16 4.004 0.825 -24.630 1.00 22.44 H new ATOM 0 HG2 LYS A 16 4.203 -1.568 -24.609 1.00 21.14 H new ATOM 0 HG3 LYS A 16 4.834 -0.974 -23.086 1.00 21.14 H new ATOM 0 HD2 LYS A 16 2.328 -1.353 -22.261 1.00 73.41 H new ATOM 0 HD3 LYS A 16 2.261 -2.444 -23.631 1.00 73.41 H new ATOM 0 HE2 LYS A 16 4.579 -3.316 -22.611 1.00 45.02 H new ATOM 0 HE3 LYS A 16 3.934 -2.623 -21.137 1.00 45.02 H new ATOM 0 HZ1 LYS A 16 3.333 -4.945 -21.349 1.00 22.13 H new ATOM 0 HZ2 LYS A 16 1.938 -3.979 -21.406 1.00 22.13 H new ATOM 0 HZ3 LYS A 16 2.564 -4.651 -22.834 1.00 22.13 H new ATOM 254 N LEU A 17 5.118 2.294 -22.059 1.00 34.32 N ATOM 255 CA LEU A 17 6.366 2.493 -21.330 1.00 73.12 C ATOM 256 C LEU A 17 6.132 2.434 -19.824 1.00 43.30 C ATOM 257 O LEU A 17 7.060 2.199 -19.050 1.00 44.30 O ATOM 258 CB LEU A 17 6.991 3.836 -21.709 1.00 3.51 C ATOM 259 CG LEU A 17 7.935 4.453 -20.675 1.00 60.55 C ATOM 260 CD1 LEU A 17 9.019 5.269 -21.362 1.00 54.41 C ATOM 261 CD2 LEU A 17 7.158 5.314 -19.691 1.00 3.33 C ATOM 0 H LEU A 17 4.878 3.051 -22.699 1.00 34.32 H new ATOM 0 HA LEU A 17 7.051 1.690 -21.604 1.00 73.12 H new ATOM 0 HB2 LEU A 17 7.540 3.708 -22.642 1.00 3.51 H new ATOM 0 HB3 LEU A 17 6.187 4.545 -21.907 1.00 3.51 H new ATOM 0 HG LEU A 17 8.414 3.646 -20.120 1.00 60.55 H new ATOM 0 HD11 LEU A 17 9.681 5.700 -20.611 1.00 54.41 H new ATOM 0 HD12 LEU A 17 9.595 4.624 -22.026 1.00 54.41 H new ATOM 0 HD13 LEU A 17 8.559 6.069 -21.943 1.00 54.41 H new ATOM 0 HD21 LEU A 17 7.845 5.745 -18.963 1.00 3.33 H new ATOM 0 HD22 LEU A 17 6.651 6.115 -20.230 1.00 3.33 H new ATOM 0 HD23 LEU A 17 6.420 4.700 -19.174 1.00 3.33 H new ATOM 273 N VAL A 18 4.886 2.647 -19.415 1.00 14.33 N ATOM 274 CA VAL A 18 4.529 2.615 -18.001 1.00 40.44 C ATOM 275 C VAL A 18 4.934 1.292 -17.362 1.00 42.01 C ATOM 276 O VAL A 18 5.074 1.196 -16.143 1.00 1.33 O ATOM 277 CB VAL A 18 3.017 2.829 -17.799 1.00 41.11 C ATOM 278 CG1 VAL A 18 2.224 1.757 -18.530 1.00 54.02 C ATOM 279 CG2 VAL A 18 2.675 2.840 -16.317 1.00 33.11 C ATOM 0 H VAL A 18 4.106 2.844 -20.042 1.00 14.33 H new ATOM 0 HA VAL A 18 5.071 3.429 -17.519 1.00 40.44 H new ATOM 0 HB VAL A 18 2.745 3.797 -18.219 1.00 41.11 H new ATOM 0 HG11 VAL A 18 1.158 1.924 -18.376 1.00 54.02 H new ATOM 0 HG12 VAL A 18 2.448 1.802 -19.596 1.00 54.02 H new ATOM 0 HG13 VAL A 18 2.497 0.775 -18.143 1.00 54.02 H new ATOM 0 HG21 VAL A 18 1.603 2.992 -16.192 1.00 33.11 H new ATOM 0 HG22 VAL A 18 2.961 1.888 -15.871 1.00 33.11 H new ATOM 0 HG23 VAL A 18 3.216 3.648 -15.825 1.00 33.11 H new ATOM 289 N PHE A 19 5.122 0.273 -18.194 1.00 31.43 N ATOM 290 CA PHE A 19 5.511 -1.047 -17.710 1.00 10.11 C ATOM 291 C PHE A 19 6.701 -0.949 -16.760 1.00 41.20 C ATOM 292 O PHE A 19 6.853 -1.765 -15.850 1.00 52.45 O ATOM 293 CB PHE A 19 5.857 -1.963 -18.886 1.00 34.13 C ATOM 294 CG PHE A 19 7.251 -1.767 -19.409 1.00 31.25 C ATOM 295 CD1 PHE A 19 7.578 -0.638 -20.142 1.00 13.00 C ATOM 296 CD2 PHE A 19 8.235 -2.712 -19.166 1.00 40.11 C ATOM 297 CE1 PHE A 19 8.860 -0.456 -20.625 1.00 13.21 C ATOM 298 CE2 PHE A 19 9.519 -2.535 -19.646 1.00 41.01 C ATOM 299 CZ PHE A 19 9.832 -1.405 -20.376 1.00 10.24 C ATOM 0 H PHE A 19 5.011 0.336 -19.206 1.00 31.43 H new ATOM 0 HA PHE A 19 4.667 -1.470 -17.165 1.00 10.11 H new ATOM 0 HB2 PHE A 19 5.737 -3.001 -18.575 1.00 34.13 H new ATOM 0 HB3 PHE A 19 5.147 -1.788 -19.694 1.00 34.13 H new ATOM 0 HD1 PHE A 19 6.823 0.108 -20.338 1.00 13.00 H new ATOM 0 HD2 PHE A 19 7.996 -3.597 -18.595 1.00 40.11 H new ATOM 0 HE1 PHE A 19 9.102 0.428 -21.197 1.00 13.21 H new ATOM 0 HE2 PHE A 19 10.277 -3.279 -19.450 1.00 41.01 H new ATOM 0 HZ PHE A 19 10.835 -1.264 -20.751 1.00 10.24 H new ATOM 309 N PHE A 20 7.544 0.055 -16.979 1.00 14.44 N ATOM 310 CA PHE A 20 8.722 0.260 -16.144 1.00 13.41 C ATOM 311 C PHE A 20 8.345 0.274 -14.665 1.00 51.03 C ATOM 312 O PHE A 20 9.142 -0.105 -13.807 1.00 54.23 O ATOM 313 CB PHE A 20 9.415 1.572 -16.517 1.00 44.11 C ATOM 314 CG PHE A 20 8.839 2.773 -15.824 1.00 1.41 C ATOM 315 CD1 PHE A 20 7.546 3.191 -16.093 1.00 34.21 C ATOM 316 CD2 PHE A 20 9.591 3.486 -14.903 1.00 61.45 C ATOM 317 CE1 PHE A 20 7.012 4.296 -15.456 1.00 60.34 C ATOM 318 CE2 PHE A 20 9.063 4.591 -14.264 1.00 32.24 C ATOM 319 CZ PHE A 20 7.772 4.997 -14.541 1.00 42.13 C ATOM 0 H PHE A 20 7.433 0.739 -17.727 1.00 14.44 H new ATOM 0 HA PHE A 20 9.409 -0.568 -16.318 1.00 13.41 H new ATOM 0 HB2 PHE A 20 10.475 1.496 -16.274 1.00 44.11 H new ATOM 0 HB3 PHE A 20 9.345 1.717 -17.595 1.00 44.11 H new ATOM 0 HD1 PHE A 20 6.948 2.647 -16.809 1.00 34.21 H new ATOM 0 HD2 PHE A 20 10.601 3.174 -14.683 1.00 61.45 H new ATOM 0 HE1 PHE A 20 6.002 4.610 -15.674 1.00 60.34 H new ATOM 0 HE2 PHE A 20 9.659 5.137 -13.548 1.00 32.24 H new ATOM 0 HZ PHE A 20 7.358 5.861 -14.043 1.00 42.13 H new ATOM 329 N ALA A 21 7.125 0.714 -14.376 1.00 13.12 N ATOM 330 CA ALA A 21 6.641 0.776 -13.002 1.00 50.33 C ATOM 331 C ALA A 21 5.817 -0.459 -12.654 1.00 4.02 C ATOM 332 O ALA A 21 5.678 -0.812 -11.484 1.00 34.45 O ATOM 333 CB ALA A 21 5.819 2.039 -12.789 1.00 33.41 C ATOM 0 H ALA A 21 6.454 1.033 -15.075 1.00 13.12 H new ATOM 0 HA ALA A 21 7.506 0.802 -12.339 1.00 50.33 H new ATOM 0 HB1 ALA A 21 5.464 2.073 -11.759 1.00 33.41 H new ATOM 0 HB2 ALA A 21 6.438 2.914 -12.988 1.00 33.41 H new ATOM 0 HB3 ALA A 21 4.966 2.036 -13.467 1.00 33.41 H new ATOM 339 N GLU A 22 5.274 -1.110 -13.677 1.00 61.44 N ATOM 340 CA GLU A 22 4.463 -2.306 -13.477 1.00 51.44 C ATOM 341 C GLU A 22 5.344 -3.525 -13.221 1.00 43.35 C ATOM 342 O GLU A 22 4.900 -4.513 -12.637 1.00 24.21 O ATOM 343 CB GLU A 22 3.571 -2.554 -14.696 1.00 5.30 C ATOM 344 CG GLU A 22 2.333 -3.377 -14.386 1.00 73.23 C ATOM 345 CD GLU A 22 1.370 -3.444 -15.556 1.00 35.55 C ATOM 346 OE1 GLU A 22 1.836 -3.375 -16.712 1.00 72.31 O ATOM 347 OE2 GLU A 22 0.150 -3.566 -15.315 1.00 4.15 O ATOM 0 H GLU A 22 5.380 -0.830 -14.652 1.00 61.44 H new ATOM 0 HA GLU A 22 3.834 -2.145 -12.602 1.00 51.44 H new ATOM 0 HB2 GLU A 22 3.264 -1.595 -15.113 1.00 5.30 H new ATOM 0 HB3 GLU A 22 4.153 -3.064 -15.464 1.00 5.30 H new ATOM 0 HG2 GLU A 22 2.633 -4.388 -14.109 1.00 73.23 H new ATOM 0 HG3 GLU A 22 1.822 -2.948 -13.524 1.00 73.23 H new ATOM 354 N ASP A 23 6.594 -3.447 -13.664 1.00 4.21 N ATOM 355 CA ASP A 23 7.539 -4.543 -13.483 1.00 43.20 C ATOM 356 C ASP A 23 8.246 -4.434 -12.136 1.00 21.25 C ATOM 357 O ASP A 23 9.474 -4.472 -12.062 1.00 44.31 O ATOM 358 CB ASP A 23 8.569 -4.549 -14.614 1.00 11.30 C ATOM 359 CG ASP A 23 7.974 -4.992 -15.936 1.00 41.12 C ATOM 360 OD1 ASP A 23 6.790 -4.686 -16.186 1.00 14.33 O ATOM 361 OD2 ASP A 23 8.693 -5.646 -16.721 1.00 52.20 O ATOM 0 H ASP A 23 6.976 -2.636 -14.151 1.00 4.21 H new ATOM 0 HA ASP A 23 6.980 -5.479 -13.506 1.00 43.20 H new ATOM 0 HB2 ASP A 23 8.989 -3.549 -14.725 1.00 11.30 H new ATOM 0 HB3 ASP A 23 9.392 -5.213 -14.349 1.00 11.30 H new ATOM 366 N VAL A 24 7.462 -4.298 -11.071 1.00 32.22 N ATOM 367 CA VAL A 24 8.012 -4.184 -9.726 1.00 2.15 C ATOM 368 C VAL A 24 8.412 -5.549 -9.178 1.00 31.35 C ATOM 369 O VAL A 24 9.315 -5.657 -8.349 1.00 70.21 O ATOM 370 CB VAL A 24 7.005 -3.531 -8.761 1.00 11.43 C ATOM 371 CG1 VAL A 24 6.791 -2.068 -9.121 1.00 63.42 C ATOM 372 CG2 VAL A 24 5.687 -4.289 -8.773 1.00 74.52 C ATOM 0 H VAL A 24 6.443 -4.264 -11.114 1.00 32.22 H new ATOM 0 HA VAL A 24 8.897 -3.551 -9.799 1.00 2.15 H new ATOM 0 HB VAL A 24 7.415 -3.576 -7.752 1.00 11.43 H new ATOM 0 HG11 VAL A 24 6.076 -1.624 -8.428 1.00 63.42 H new ATOM 0 HG12 VAL A 24 7.739 -1.535 -9.056 1.00 63.42 H new ATOM 0 HG13 VAL A 24 6.404 -1.996 -10.137 1.00 63.42 H new ATOM 0 HG21 VAL A 24 4.988 -3.814 -8.085 1.00 74.52 H new ATOM 0 HG22 VAL A 24 5.270 -4.278 -9.780 1.00 74.52 H new ATOM 0 HG23 VAL A 24 5.857 -5.320 -8.462 1.00 74.52 H new ATOM 382 N GLY A 25 7.733 -6.591 -9.647 1.00 34.51 N ATOM 383 CA GLY A 25 8.031 -7.937 -9.193 1.00 65.11 C ATOM 384 C GLY A 25 8.734 -8.764 -10.252 1.00 54.41 C ATOM 385 O GLY A 25 8.701 -8.426 -11.435 1.00 41.14 O ATOM 0 H GLY A 25 6.981 -6.527 -10.334 1.00 34.51 H new ATOM 0 HA2 GLY A 25 8.656 -7.886 -8.302 1.00 65.11 H new ATOM 0 HA3 GLY A 25 7.104 -8.433 -8.905 1.00 65.11 H new ATOM 389 N SER A 26 9.372 -9.849 -9.827 1.00 30.14 N ATOM 390 CA SER A 26 10.090 -10.723 -10.747 1.00 22.35 C ATOM 391 C SER A 26 9.296 -11.997 -11.017 1.00 75.34 C ATOM 392 O SER A 26 8.679 -12.561 -10.114 1.00 41.03 O ATOM 393 CB SER A 26 11.465 -11.078 -10.178 1.00 4.23 C ATOM 394 OG SER A 26 11.387 -12.198 -9.314 1.00 33.41 O ATOM 0 H SER A 26 9.407 -10.144 -8.851 1.00 30.14 H new ATOM 0 HA SER A 26 10.220 -10.190 -11.689 1.00 22.35 H new ATOM 0 HB2 SER A 26 12.155 -11.292 -10.994 1.00 4.23 H new ATOM 0 HB3 SER A 26 11.869 -10.224 -9.635 1.00 4.23 H new ATOM 0 HG SER A 26 12.279 -12.405 -8.965 1.00 33.41 H new ATOM 400 N ASN A 27 9.315 -12.445 -12.269 1.00 5.23 N ATOM 401 CA ASN A 27 8.597 -13.652 -12.660 1.00 53.23 C ATOM 402 C ASN A 27 9.153 -14.875 -11.938 1.00 1.13 C ATOM 403 O ASN A 27 10.346 -15.168 -12.018 1.00 22.11 O ATOM 404 CB ASN A 27 8.686 -13.855 -14.174 1.00 62.30 C ATOM 405 CG ASN A 27 7.877 -12.830 -14.944 1.00 54.01 C ATOM 406 OD1 ASN A 27 7.230 -11.963 -14.355 1.00 63.41 O ATOM 407 ND2 ASN A 27 7.908 -12.925 -16.268 1.00 44.43 N ATOM 0 H ASN A 27 9.820 -11.990 -13.029 1.00 5.23 H new ATOM 0 HA ASN A 27 7.551 -13.530 -12.377 1.00 53.23 H new ATOM 0 HB2 ASN A 27 9.729 -13.798 -14.485 1.00 62.30 H new ATOM 0 HB3 ASN A 27 8.333 -14.855 -14.425 1.00 62.30 H new ATOM 0 HD21 ASN A 27 7.382 -12.264 -16.839 1.00 44.43 H new ATOM 0 HD22 ASN A 27 8.458 -13.659 -16.714 1.00 44.43 H new ATOM 414 N LYS A 28 8.280 -15.586 -11.232 1.00 64.21 N ATOM 415 CA LYS A 28 8.682 -16.779 -10.496 1.00 61.11 C ATOM 416 C LYS A 28 8.877 -17.961 -11.440 1.00 72.14 C ATOM 417 O LYS A 28 9.870 -18.681 -11.352 1.00 62.51 O ATOM 418 CB LYS A 28 7.634 -17.127 -9.436 1.00 42.43 C ATOM 419 CG LYS A 28 7.178 -15.932 -8.617 1.00 4.40 C ATOM 420 CD LYS A 28 6.527 -16.365 -7.314 1.00 43.51 C ATOM 421 CE LYS A 28 5.030 -16.574 -7.482 1.00 22.22 C ATOM 422 NZ LYS A 28 4.712 -17.950 -7.956 1.00 5.31 N ATOM 0 H LYS A 28 7.289 -15.357 -11.154 1.00 64.21 H new ATOM 0 HA LYS A 28 9.632 -16.569 -10.004 1.00 61.11 H new ATOM 0 HB2 LYS A 28 6.768 -17.573 -9.926 1.00 42.43 H new ATOM 0 HB3 LYS A 28 8.045 -17.881 -8.765 1.00 42.43 H new ATOM 0 HG2 LYS A 28 8.032 -15.290 -8.402 1.00 4.40 H new ATOM 0 HG3 LYS A 28 6.472 -15.339 -9.198 1.00 4.40 H new ATOM 0 HD2 LYS A 28 6.988 -17.289 -6.965 1.00 43.51 H new ATOM 0 HD3 LYS A 28 6.707 -15.611 -6.548 1.00 43.51 H new ATOM 0 HE2 LYS A 28 4.529 -16.393 -6.531 1.00 22.22 H new ATOM 0 HE3 LYS A 28 4.639 -15.846 -8.192 1.00 22.22 H new ATOM 0 HZ1 LYS A 28 3.719 -18.170 -7.741 1.00 5.31 H new ATOM 0 HZ2 LYS A 28 4.865 -18.007 -8.983 1.00 5.31 H new ATOM 0 HZ3 LYS A 28 5.330 -18.634 -7.475 1.00 5.31 H new ATOM 436 N GLY A 29 7.922 -18.154 -12.345 1.00 53.22 N ATOM 437 CA GLY A 29 8.008 -19.249 -13.294 1.00 3.15 C ATOM 438 C GLY A 29 7.073 -19.070 -14.473 1.00 44.41 C ATOM 439 O GLY A 29 5.857 -18.989 -14.303 1.00 42.02 O ATOM 0 H GLY A 29 7.090 -17.571 -12.438 1.00 53.22 H new ATOM 0 HA2 GLY A 29 9.033 -19.332 -13.656 1.00 3.15 H new ATOM 0 HA3 GLY A 29 7.773 -20.185 -12.787 1.00 3.15 H new ATOM 443 N ALA A 30 7.642 -19.005 -15.673 1.00 21.44 N ATOM 444 CA ALA A 30 6.851 -18.835 -16.885 1.00 2.31 C ATOM 445 C ALA A 30 7.226 -19.874 -17.936 1.00 22.01 C ATOM 446 O ALA A 30 7.464 -19.539 -19.097 1.00 5.45 O ATOM 447 CB ALA A 30 7.033 -17.430 -17.440 1.00 43.05 C ATOM 0 H ALA A 30 8.648 -19.068 -15.831 1.00 21.44 H new ATOM 0 HA ALA A 30 5.802 -18.980 -16.628 1.00 2.31 H new ATOM 0 HB1 ALA A 30 6.437 -17.316 -18.345 1.00 43.05 H new ATOM 0 HB2 ALA A 30 6.708 -16.701 -16.698 1.00 43.05 H new ATOM 0 HB3 ALA A 30 8.084 -17.265 -17.675 1.00 43.05 H new ATOM 453 N ILE A 31 7.277 -21.136 -17.522 1.00 3.51 N ATOM 454 CA ILE A 31 7.623 -22.223 -18.429 1.00 21.24 C ATOM 455 C ILE A 31 6.691 -22.250 -19.635 1.00 70.51 C ATOM 456 O ILE A 31 7.059 -22.736 -20.705 1.00 51.34 O ATOM 457 CB ILE A 31 7.565 -23.588 -17.718 1.00 71.41 C ATOM 458 CG1 ILE A 31 6.213 -23.770 -17.026 1.00 34.32 C ATOM 459 CG2 ILE A 31 8.701 -23.712 -16.714 1.00 1.32 C ATOM 460 CD1 ILE A 31 5.967 -25.182 -16.541 1.00 0.00 C ATOM 0 H ILE A 31 7.083 -21.430 -16.565 1.00 3.51 H new ATOM 0 HA ILE A 31 8.643 -22.041 -18.766 1.00 21.24 H new ATOM 0 HB ILE A 31 7.679 -24.374 -18.464 1.00 71.41 H new ATOM 0 HG12 ILE A 31 6.153 -23.088 -16.178 1.00 34.32 H new ATOM 0 HG13 ILE A 31 5.419 -23.489 -17.718 1.00 34.32 H new ATOM 0 HG21 ILE A 31 8.646 -24.682 -16.220 1.00 1.32 H new ATOM 0 HG22 ILE A 31 9.656 -23.622 -17.232 1.00 1.32 H new ATOM 0 HG23 ILE A 31 8.616 -22.920 -15.969 1.00 1.32 H new ATOM 0 HD11 ILE A 31 4.990 -25.237 -16.061 1.00 0.00 H new ATOM 0 HD12 ILE A 31 5.994 -25.868 -17.388 1.00 0.00 H new ATOM 0 HD13 ILE A 31 6.740 -25.460 -15.824 1.00 0.00 H new ATOM 472 N ILE A 32 5.484 -21.725 -19.455 1.00 51.03 N ATOM 473 CA ILE A 32 4.500 -21.686 -20.530 1.00 62.52 C ATOM 474 C ILE A 32 4.842 -20.605 -21.549 1.00 52.05 C ATOM 475 O ILE A 32 4.535 -20.734 -22.734 1.00 34.13 O ATOM 476 CB ILE A 32 3.082 -21.434 -19.986 1.00 54.13 C ATOM 477 CG1 ILE A 32 2.727 -22.474 -18.921 1.00 45.04 C ATOM 478 CG2 ILE A 32 2.067 -21.462 -21.120 1.00 1.43 C ATOM 479 CD1 ILE A 32 1.441 -22.171 -18.185 1.00 61.23 C ATOM 0 H ILE A 32 5.164 -21.321 -18.575 1.00 51.03 H new ATOM 0 HA ILE A 32 4.525 -22.661 -21.017 1.00 62.52 H new ATOM 0 HB ILE A 32 3.056 -20.447 -19.525 1.00 54.13 H new ATOM 0 HG12 ILE A 32 2.643 -23.452 -19.394 1.00 45.04 H new ATOM 0 HG13 ILE A 32 3.542 -22.537 -18.200 1.00 45.04 H new ATOM 0 HG21 ILE A 32 1.069 -21.282 -20.720 1.00 1.43 H new ATOM 0 HG22 ILE A 32 2.312 -20.687 -21.846 1.00 1.43 H new ATOM 0 HG23 ILE A 32 2.092 -22.437 -21.607 1.00 1.43 H new ATOM 0 HD11 ILE A 32 1.253 -22.950 -17.446 1.00 61.23 H new ATOM 0 HD12 ILE A 32 1.528 -21.207 -17.683 1.00 61.23 H new ATOM 0 HD13 ILE A 32 0.615 -22.137 -18.895 1.00 61.23 H new ATOM 491 N GLY A 33 5.482 -19.538 -21.080 1.00 54.13 N ATOM 492 CA GLY A 33 5.856 -18.450 -21.964 1.00 44.42 C ATOM 493 C GLY A 33 7.357 -18.346 -22.152 1.00 71.14 C ATOM 494 O GLY A 33 8.059 -17.789 -21.308 1.00 1.42 O ATOM 0 H GLY A 33 5.748 -19.408 -20.104 1.00 54.13 H new ATOM 0 HA2 GLY A 33 5.380 -18.594 -22.934 1.00 44.42 H new ATOM 0 HA3 GLY A 33 5.478 -17.511 -21.560 1.00 44.42 H new ATOM 498 N LEU A 34 7.851 -18.885 -23.261 1.00 70.33 N ATOM 499 CA LEU A 34 9.279 -18.853 -23.557 1.00 41.34 C ATOM 500 C LEU A 34 9.807 -17.422 -23.537 1.00 11.31 C ATOM 501 O LEU A 34 10.785 -17.120 -22.854 1.00 23.51 O ATOM 502 CB LEU A 34 9.552 -19.490 -24.921 1.00 51.52 C ATOM 503 CG LEU A 34 9.764 -21.004 -24.924 1.00 53.15 C ATOM 504 CD1 LEU A 34 8.433 -21.729 -25.051 1.00 52.34 C ATOM 505 CD2 LEU A 34 10.703 -21.409 -26.051 1.00 41.42 C ATOM 0 H LEU A 34 7.284 -19.349 -23.970 1.00 70.33 H new ATOM 0 HA LEU A 34 9.797 -19.423 -22.786 1.00 41.34 H new ATOM 0 HB2 LEU A 34 8.716 -19.259 -25.581 1.00 51.52 H new ATOM 0 HB3 LEU A 34 10.436 -19.019 -25.349 1.00 51.52 H new ATOM 0 HG LEU A 34 10.221 -21.289 -23.977 1.00 53.15 H new ATOM 0 HD11 LEU A 34 8.604 -22.806 -25.051 1.00 52.34 H new ATOM 0 HD12 LEU A 34 7.792 -21.463 -24.210 1.00 52.34 H new ATOM 0 HD13 LEU A 34 7.948 -21.438 -25.983 1.00 52.34 H new ATOM 0 HD21 LEU A 34 10.842 -22.490 -26.038 1.00 41.42 H new ATOM 0 HD22 LEU A 34 10.274 -21.110 -27.007 1.00 41.42 H new ATOM 0 HD23 LEU A 34 11.666 -20.917 -25.916 1.00 41.42 H new ATOM 517 N MET A 35 9.151 -16.544 -24.288 1.00 52.35 N ATOM 518 CA MET A 35 9.552 -15.143 -24.354 1.00 23.34 C ATOM 519 C MET A 35 8.342 -14.224 -24.223 1.00 60.13 C ATOM 520 O MET A 35 7.233 -14.582 -24.619 1.00 34.23 O ATOM 521 CB MET A 35 10.283 -14.861 -25.668 1.00 10.44 C ATOM 522 CG MET A 35 9.411 -15.042 -26.899 1.00 72.42 C ATOM 523 SD MET A 35 10.082 -14.215 -28.354 1.00 60.30 S ATOM 524 CE MET A 35 8.615 -14.076 -29.371 1.00 55.14 C ATOM 0 H MET A 35 8.339 -16.778 -24.860 1.00 52.35 H new ATOM 0 HA MET A 35 10.227 -14.945 -23.522 1.00 23.34 H new ATOM 0 HB2 MET A 35 10.665 -13.840 -25.650 1.00 10.44 H new ATOM 0 HB3 MET A 35 11.146 -15.523 -25.744 1.00 10.44 H new ATOM 0 HG2 MET A 35 9.302 -16.106 -27.109 1.00 72.42 H new ATOM 0 HG3 MET A 35 8.414 -14.654 -26.693 1.00 72.42 H new ATOM 0 HE1 MET A 35 8.868 -13.583 -30.310 1.00 55.14 H new ATOM 0 HE2 MET A 35 8.220 -15.071 -29.578 1.00 55.14 H new ATOM 0 HE3 MET A 35 7.862 -13.489 -28.845 1.00 55.14 H new ATOM 534 N VAL A 36 8.563 -13.038 -23.666 1.00 13.40 N ATOM 535 CA VAL A 36 7.490 -12.067 -23.484 1.00 41.24 C ATOM 536 C VAL A 36 7.914 -10.683 -23.964 1.00 61.33 C ATOM 537 O VAL A 36 9.103 -10.404 -24.114 1.00 12.23 O ATOM 538 CB VAL A 36 7.059 -11.976 -22.008 1.00 71.45 C ATOM 539 CG1 VAL A 36 6.459 -13.295 -21.546 1.00 32.34 C ATOM 540 CG2 VAL A 36 8.238 -11.581 -21.133 1.00 22.24 C ATOM 0 H VAL A 36 9.475 -12.726 -23.333 1.00 13.40 H new ATOM 0 HA VAL A 36 6.646 -12.413 -24.081 1.00 41.24 H new ATOM 0 HB VAL A 36 6.294 -11.205 -21.917 1.00 71.45 H new ATOM 0 HG11 VAL A 36 6.160 -13.213 -20.501 1.00 32.34 H new ATOM 0 HG12 VAL A 36 5.587 -13.531 -22.155 1.00 32.34 H new ATOM 0 HG13 VAL A 36 7.200 -14.088 -21.650 1.00 32.34 H new ATOM 0 HG21 VAL A 36 7.916 -11.521 -20.093 1.00 22.24 H new ATOM 0 HG22 VAL A 36 9.027 -12.328 -21.226 1.00 22.24 H new ATOM 0 HG23 VAL A 36 8.618 -10.610 -21.451 1.00 22.24 H new ATOM 550 N GLY A 37 6.932 -9.819 -24.204 1.00 62.31 N ATOM 551 CA GLY A 37 7.224 -8.474 -24.664 1.00 74.24 C ATOM 552 C GLY A 37 7.641 -7.553 -23.536 1.00 3.14 C ATOM 553 O GLY A 37 8.313 -6.547 -23.762 1.00 34.11 O ATOM 0 H GLY A 37 5.940 -10.027 -24.088 1.00 62.31 H new ATOM 0 HA2 GLY A 37 8.018 -8.513 -25.409 1.00 74.24 H new ATOM 0 HA3 GLY A 37 6.343 -8.063 -25.158 1.00 74.24 H new ATOM 557 N GLY A 38 7.242 -7.896 -22.315 1.00 15.03 N ATOM 558 CA GLY A 38 7.586 -7.081 -21.165 1.00 4.33 C ATOM 559 C GLY A 38 9.085 -6.938 -20.984 1.00 14.33 C ATOM 560 O GLY A 38 9.553 -5.995 -20.346 1.00 41.40 O ATOM 0 H GLY A 38 6.686 -8.724 -22.102 1.00 15.03 H new ATOM 0 HA2 GLY A 38 7.141 -6.093 -21.278 1.00 4.33 H new ATOM 0 HA3 GLY A 38 7.155 -7.524 -20.267 1.00 4.33 H new ATOM 564 N VAL A 39 9.839 -7.877 -21.545 1.00 23.21 N ATOM 565 CA VAL A 39 11.293 -7.852 -21.442 1.00 24.21 C ATOM 566 C VAL A 39 11.935 -7.563 -22.794 1.00 62.33 C ATOM 567 O VAL A 39 13.015 -6.976 -22.869 1.00 33.14 O ATOM 568 CB VAL A 39 11.841 -9.186 -20.901 1.00 32.33 C ATOM 569 CG1 VAL A 39 11.262 -9.483 -19.526 1.00 13.22 C ATOM 570 CG2 VAL A 39 11.539 -10.318 -21.871 1.00 33.40 C ATOM 0 H VAL A 39 9.467 -8.665 -22.076 1.00 23.21 H new ATOM 0 HA VAL A 39 11.547 -7.054 -20.744 1.00 24.21 H new ATOM 0 HB VAL A 39 12.923 -9.101 -20.803 1.00 32.33 H new ATOM 0 HG11 VAL A 39 11.661 -10.429 -19.160 1.00 13.22 H new ATOM 0 HG12 VAL A 39 11.534 -8.684 -18.836 1.00 13.22 H new ATOM 0 HG13 VAL A 39 10.176 -9.549 -19.595 1.00 13.22 H new ATOM 0 HG21 VAL A 39 11.933 -11.253 -21.473 1.00 33.40 H new ATOM 0 HG22 VAL A 39 10.461 -10.406 -22.003 1.00 33.40 H new ATOM 0 HG23 VAL A 39 12.006 -10.107 -22.833 1.00 33.40 H new ATOM 580 N VAL A 40 11.263 -7.980 -23.863 1.00 44.31 N ATOM 581 CA VAL A 40 11.767 -7.764 -25.214 1.00 70.43 C ATOM 582 C VAL A 40 11.095 -6.561 -25.866 1.00 74.52 C ATOM 583 O VAL A 40 9.873 -6.522 -26.010 1.00 33.45 O ATOM 584 CB VAL A 40 11.546 -9.005 -26.100 1.00 54.10 C ATOM 585 CG1 VAL A 40 12.116 -8.776 -27.492 1.00 32.35 C ATOM 586 CG2 VAL A 40 12.166 -10.236 -25.456 1.00 75.15 C ATOM 0 H VAL A 40 10.369 -8.469 -23.819 1.00 44.31 H new ATOM 0 HA VAL A 40 12.837 -7.575 -25.126 1.00 70.43 H new ATOM 0 HB VAL A 40 10.474 -9.175 -26.197 1.00 54.10 H new ATOM 0 HG11 VAL A 40 11.951 -9.663 -28.103 1.00 32.35 H new ATOM 0 HG12 VAL A 40 11.621 -7.921 -27.952 1.00 32.35 H new ATOM 0 HG13 VAL A 40 13.186 -8.580 -27.419 1.00 32.35 H new ATOM 0 HG21 VAL A 40 12.001 -11.103 -26.095 1.00 75.15 H new ATOM 0 HG22 VAL A 40 13.237 -10.079 -25.327 1.00 75.15 H new ATOM 0 HG23 VAL A 40 11.705 -10.409 -24.483 1.00 75.15 H new