USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 311 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 5 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 6 SER OG : rot 180:sc= -0.11 USER MOD Single : A 1 THR N :NH3+ -115:sc= 0.0518 (180deg=0) USER MOD Single : A 1 THR OG1 : rot 180:sc= -0.986 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 SER OG : rot -104:sc= 0.603 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -20.791 -9.891 -9.897 1.00 0.00 N ATOM 2 CA THR A 1 -20.346 -8.692 -9.188 1.00 0.00 C ATOM 3 C THR A 1 -20.551 -8.844 -7.700 1.00 0.00 C ATOM 4 O THR A 1 -21.431 -9.557 -7.248 1.00 0.00 O ATOM 5 CB THR A 1 -21.097 -7.428 -9.729 1.00 0.00 C ATOM 6 OG1 THR A 1 -20.444 -6.233 -9.320 1.00 0.00 O ATOM 7 CG2 THR A 1 -22.557 -7.248 -9.256 1.00 0.00 C ATOM 0 H1 THR A 1 -19.975 -10.350 -10.349 1.00 0.00 H new ATOM 0 H2 THR A 1 -21.229 -10.550 -9.223 1.00 0.00 H new ATOM 0 H3 THR A 1 -21.486 -9.627 -10.624 1.00 0.00 H new ATOM 0 HA THR A 1 -19.279 -8.560 -9.368 1.00 0.00 H new ATOM 0 HB THR A 1 -21.090 -7.600 -10.805 1.00 0.00 H new ATOM 0 HG1 THR A 1 -20.930 -5.458 -9.671 1.00 0.00 H new ATOM 0 HG21 THR A 1 -22.972 -6.341 -9.695 1.00 0.00 H new ATOM 0 HG22 THR A 1 -23.150 -8.107 -9.570 1.00 0.00 H new ATOM 0 HG23 THR A 1 -22.580 -7.169 -8.169 1.00 0.00 H new ATOM 17 N PRO A 2 -19.730 -8.171 -6.917 1.00 0.00 N ATOM 18 CA PRO A 2 -19.799 -8.088 -5.392 1.00 0.00 C ATOM 19 C PRO A 2 -21.130 -7.622 -4.845 1.00 0.00 C ATOM 20 O PRO A 2 -22.156 -7.610 -5.538 1.00 0.00 O ATOM 21 CB PRO A 2 -18.732 -7.090 -4.958 1.00 0.00 C ATOM 22 CG PRO A 2 -17.697 -7.230 -6.086 1.00 0.00 C ATOM 23 CD PRO A 2 -18.565 -7.360 -7.344 1.00 0.00 C ATOM 0 HA PRO A 2 -19.650 -9.095 -5.003 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -19.125 -6.076 -4.887 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -18.311 -7.338 -3.983 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -17.039 -6.363 -6.139 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -17.061 -8.104 -5.943 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -18.877 -6.383 -7.712 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -18.019 -7.846 -8.153 1.00 0.00 H new ATOM 31 N ASP A 3 -21.128 -7.203 -3.593 1.00 0.00 N ATOM 32 CA ASP A 3 -22.300 -6.582 -2.983 1.00 0.00 C ATOM 33 C ASP A 3 -22.630 -5.272 -3.660 1.00 0.00 C ATOM 34 O ASP A 3 -22.113 -4.205 -3.302 1.00 0.00 O ATOM 35 CB ASP A 3 -22.083 -6.407 -1.458 1.00 0.00 C ATOM 36 CG ASP A 3 -23.340 -6.196 -0.601 1.00 0.00 C ATOM 37 OD1 ASP A 3 -24.410 -5.756 -1.329 1.00 0.00 O ATOM 38 OD2 ASP A 3 -23.363 -6.385 0.606 1.00 0.00 O ATOM 0 H ASP A 3 -20.324 -7.280 -2.971 1.00 0.00 H new ATOM 0 HA ASP A 3 -23.158 -7.239 -3.123 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -21.561 -7.289 -1.085 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -21.420 -5.556 -1.304 1.00 0.00 H new ATOM 43 N VAL A 4 -23.480 -5.333 -4.668 1.00 0.00 N ATOM 44 CA VAL A 4 -23.848 -4.151 -5.443 1.00 0.00 C ATOM 45 C VAL A 4 -24.872 -3.321 -4.704 1.00 0.00 C ATOM 46 O VAL A 4 -26.085 -3.414 -4.933 1.00 0.00 O ATOM 47 CB VAL A 4 -24.390 -4.587 -6.861 1.00 0.00 C ATOM 48 CG1 VAL A 4 -25.478 -5.697 -6.872 1.00 0.00 C ATOM 49 CG2 VAL A 4 -24.985 -3.423 -7.690 1.00 0.00 C ATOM 0 H VAL A 4 -23.934 -6.193 -4.975 1.00 0.00 H new ATOM 0 HA VAL A 4 -22.961 -3.533 -5.584 1.00 0.00 H new ATOM 0 HB VAL A 4 -23.472 -4.976 -7.301 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -25.770 -5.910 -7.900 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -25.079 -6.602 -6.413 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -26.349 -5.359 -6.310 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -25.335 -3.802 -8.650 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -25.820 -2.980 -7.148 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -24.219 -2.666 -7.857 1.00 0.00 H new ATOM 59 N SER A 5 -24.393 -2.467 -3.819 1.00 0.00 N ATOM 60 CA SER A 5 -25.249 -1.708 -2.911 1.00 0.00 C ATOM 61 C SER A 5 -24.422 -1.021 -1.847 1.00 0.00 C ATOM 62 O SER A 5 -24.747 0.069 -1.359 1.00 0.00 O ATOM 63 CB SER A 5 -26.340 -2.611 -2.284 1.00 0.00 C ATOM 64 OG SER A 5 -26.934 -2.036 -1.115 1.00 0.00 O ATOM 0 H SER A 5 -23.398 -2.276 -3.705 1.00 0.00 H new ATOM 0 HA SER A 5 -25.758 -0.937 -3.489 1.00 0.00 H new ATOM 0 HB2 SER A 5 -27.117 -2.801 -3.024 1.00 0.00 H new ATOM 0 HB3 SER A 5 -25.902 -3.576 -2.026 1.00 0.00 H new ATOM 0 HG SER A 5 -27.615 -2.645 -0.761 1.00 0.00 H new ATOM 70 N SER A 6 -23.314 -1.646 -1.489 1.00 0.00 N ATOM 71 CA SER A 6 -22.330 -1.042 -0.596 1.00 0.00 C ATOM 72 C SER A 6 -20.941 -1.554 -0.903 1.00 0.00 C ATOM 73 O SER A 6 -20.147 -1.870 -0.007 1.00 0.00 O ATOM 74 CB SER A 6 -22.709 -1.278 0.887 1.00 0.00 C ATOM 75 OG SER A 6 -24.121 -1.213 1.117 1.00 0.00 O ATOM 0 H SER A 6 -23.068 -2.584 -1.806 1.00 0.00 H new ATOM 0 HA SER A 6 -22.330 0.035 -0.766 1.00 0.00 H new ATOM 0 HB2 SER A 6 -22.339 -2.254 1.201 1.00 0.00 H new ATOM 0 HB3 SER A 6 -22.210 -0.534 1.507 1.00 0.00 H new ATOM 0 HG SER A 6 -24.305 -1.370 2.067 1.00 0.00 H new ATOM 81 N ALA A 7 -20.616 -1.620 -2.181 1.00 0.00 N ATOM 82 CA ALA A 7 -19.334 -2.164 -2.627 1.00 0.00 C ATOM 83 C ALA A 7 -18.329 -1.062 -2.881 1.00 0.00 C ATOM 84 O ALA A 7 -17.109 -1.249 -2.786 1.00 0.00 O ATOM 85 CB ALA A 7 -19.602 -3.027 -3.872 1.00 0.00 C ATOM 0 H ALA A 7 -21.222 -1.303 -2.937 1.00 0.00 H new ATOM 0 HA ALA A 7 -18.888 -2.786 -1.851 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -18.663 -3.449 -4.231 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -20.288 -3.834 -3.614 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -20.045 -2.410 -4.654 1.00 0.00 H new ATOM 91 N LEU A 8 -18.835 0.115 -3.196 1.00 0.00 N ATOM 92 CA LEU A 8 -18.010 1.314 -3.304 1.00 0.00 C ATOM 93 C LEU A 8 -17.483 1.740 -1.952 1.00 0.00 C ATOM 94 O LEU A 8 -16.422 2.374 -1.842 1.00 0.00 O ATOM 95 CB LEU A 8 -18.809 2.469 -3.973 1.00 0.00 C ATOM 96 CG LEU A 8 -18.013 3.577 -4.714 1.00 0.00 C ATOM 97 CD1 LEU A 8 -17.650 4.707 -3.740 1.00 0.00 C ATOM 98 CD2 LEU A 8 -16.738 3.044 -5.387 1.00 0.00 C ATOM 0 H LEU A 8 -19.825 0.272 -3.385 1.00 0.00 H new ATOM 0 HA LEU A 8 -17.153 1.076 -3.935 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -19.504 2.024 -4.686 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -19.409 2.950 -3.201 1.00 0.00 H new ATOM 0 HG LEU A 8 -18.661 3.957 -5.504 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -17.092 5.479 -4.270 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -18.562 5.138 -3.326 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -17.038 4.308 -2.931 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -16.222 3.862 -5.889 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -16.082 2.611 -4.632 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -17.004 2.280 -6.118 1.00 0.00 H new ATOM 110 N ASP A 9 -18.221 1.431 -0.903 1.00 0.00 N ATOM 111 CA ASP A 9 -17.827 1.772 0.462 1.00 0.00 C ATOM 112 C ASP A 9 -16.401 1.361 0.749 1.00 0.00 C ATOM 113 O ASP A 9 -15.620 2.109 1.356 1.00 0.00 O ATOM 114 CB ASP A 9 -18.818 1.146 1.480 1.00 0.00 C ATOM 115 CG ASP A 9 -18.376 1.124 2.950 1.00 0.00 C ATOM 116 OD1 ASP A 9 -17.667 1.988 3.446 1.00 0.00 O ATOM 117 OD2 ASP A 9 -18.839 0.030 3.627 1.00 0.00 O ATOM 0 H ASP A 9 -19.111 0.937 -0.967 1.00 0.00 H new ATOM 0 HA ASP A 9 -17.869 2.856 0.568 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -19.760 1.691 1.416 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -19.021 0.121 1.171 1.00 0.00 H new ATOM 122 N LYS A 10 -16.042 0.156 0.348 1.00 0.00 N ATOM 123 CA LYS A 10 -14.743 -0.417 0.693 1.00 0.00 C ATOM 124 C LYS A 10 -13.616 0.410 0.119 1.00 0.00 C ATOM 125 O LYS A 10 -12.545 0.562 0.721 1.00 0.00 O ATOM 126 CB LYS A 10 -14.671 -1.883 0.184 1.00 0.00 C ATOM 127 CG LYS A 10 -13.806 -2.803 1.081 1.00 0.00 C ATOM 128 CD LYS A 10 -13.135 -3.970 0.350 1.00 0.00 C ATOM 129 CE LYS A 10 -13.995 -5.231 0.514 1.00 0.00 C ATOM 130 NZ LYS A 10 -13.120 -6.414 0.592 1.00 0.00 N ATOM 0 H LYS A 10 -16.631 -0.452 -0.220 1.00 0.00 H new ATOM 0 HA LYS A 10 -14.632 -0.412 1.777 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -15.681 -2.290 0.126 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -14.266 -1.889 -0.828 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -13.034 -2.199 1.558 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -14.433 -3.204 1.877 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -13.015 -3.732 -0.707 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -12.137 -4.141 0.753 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -14.603 -5.155 1.415 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -14.682 -5.328 -0.327 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -13.701 -7.269 0.703 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -12.558 -6.488 -0.280 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -12.482 -6.321 1.408 1.00 0.00 H new ATOM 144 N LEU A 11 -13.832 0.943 -1.069 1.00 0.00 N ATOM 145 CA LEU A 11 -12.794 1.664 -1.803 1.00 0.00 C ATOM 146 C LEU A 11 -12.464 2.995 -1.167 1.00 0.00 C ATOM 147 O LEU A 11 -11.430 3.616 -1.467 1.00 0.00 O ATOM 148 CB LEU A 11 -13.220 1.856 -3.287 1.00 0.00 C ATOM 149 CG LEU A 11 -13.430 0.589 -4.160 1.00 0.00 C ATOM 150 CD1 LEU A 11 -12.076 0.053 -4.645 1.00 0.00 C ATOM 151 CD2 LEU A 11 -14.193 -0.523 -3.421 1.00 0.00 C ATOM 0 H LEU A 11 -14.727 0.892 -1.556 1.00 0.00 H new ATOM 0 HA LEU A 11 -11.888 1.060 -1.766 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -14.150 2.424 -3.296 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -12.465 2.474 -3.773 1.00 0.00 H new ATOM 0 HG LEU A 11 -14.041 0.889 -5.011 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -12.234 -0.835 -5.256 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -11.574 0.817 -5.238 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -11.457 -0.204 -3.785 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -14.310 -1.383 -4.080 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -13.635 -0.819 -2.533 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -15.176 -0.156 -3.126 1.00 0.00 H new ATOM 163 N LYS A 12 -13.339 3.486 -0.310 1.00 0.00 N ATOM 164 CA LYS A 12 -13.068 4.668 0.504 1.00 0.00 C ATOM 165 C LYS A 12 -12.368 4.285 1.786 1.00 0.00 C ATOM 166 O LYS A 12 -12.851 4.552 2.903 1.00 0.00 O ATOM 167 CB LYS A 12 -14.408 5.400 0.804 1.00 0.00 C ATOM 168 CG LYS A 12 -14.547 6.759 0.075 1.00 0.00 C ATOM 169 CD LYS A 12 -15.070 6.670 -1.361 1.00 0.00 C ATOM 170 CE LYS A 12 -14.116 7.427 -2.294 1.00 0.00 C ATOM 171 NZ LYS A 12 -14.900 8.263 -3.222 1.00 0.00 N ATOM 0 H LYS A 12 -14.261 3.079 -0.154 1.00 0.00 H new ATOM 0 HA LYS A 12 -12.407 5.339 -0.045 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -15.238 4.755 0.515 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -14.491 5.563 1.879 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -15.217 7.397 0.651 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -13.573 7.249 0.062 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -15.147 5.627 -1.669 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -16.072 7.095 -1.423 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -13.437 8.050 -1.711 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -13.501 6.722 -2.853 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -14.255 8.777 -3.855 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -15.530 7.658 -3.786 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -15.468 8.944 -2.680 1.00 0.00 H new ATOM 185 N GLU A 13 -11.202 3.677 1.678 1.00 0.00 N ATOM 186 CA GLU A 13 -10.503 3.085 2.822 1.00 0.00 C ATOM 187 C GLU A 13 -9.329 2.262 2.348 1.00 0.00 C ATOM 188 O GLU A 13 -8.170 2.703 2.388 1.00 0.00 O ATOM 189 CB GLU A 13 -11.511 2.236 3.647 1.00 0.00 C ATOM 190 CG GLU A 13 -10.923 1.342 4.789 1.00 0.00 C ATOM 191 CD GLU A 13 -9.861 1.947 5.711 1.00 0.00 C ATOM 192 OE1 GLU A 13 -10.379 2.620 6.776 1.00 0.00 O ATOM 193 OE2 GLU A 13 -8.660 1.836 5.507 1.00 0.00 O ATOM 0 H GLU A 13 -10.704 3.575 0.794 1.00 0.00 H new ATOM 0 HA GLU A 13 -10.106 3.870 3.466 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -12.241 2.914 4.090 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -12.053 1.590 2.957 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -11.753 1.010 5.412 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -10.495 0.452 4.327 1.00 0.00 H new ATOM 200 N PHE A 14 -9.591 1.047 1.914 1.00 0.00 N ATOM 201 CA PHE A 14 -8.608 0.229 1.210 1.00 0.00 C ATOM 202 C PHE A 14 -7.804 0.982 0.172 1.00 0.00 C ATOM 203 O PHE A 14 -6.718 0.489 -0.235 1.00 0.00 O ATOM 204 CB PHE A 14 -9.339 -0.976 0.523 1.00 0.00 C ATOM 205 CG PHE A 14 -8.671 -1.625 -0.699 1.00 0.00 C ATOM 206 CD1 PHE A 14 -8.502 -0.896 -1.881 1.00 0.00 C ATOM 207 CD2 PHE A 14 -8.286 -2.973 -0.668 1.00 0.00 C ATOM 208 CE1 PHE A 14 -7.996 -1.508 -3.023 1.00 0.00 C ATOM 209 CE2 PHE A 14 -7.782 -3.585 -1.811 1.00 0.00 C ATOM 210 CZ PHE A 14 -7.649 -2.856 -2.992 1.00 0.00 C ATOM 0 H PHE A 14 -10.495 0.591 2.037 1.00 0.00 H new ATOM 0 HA PHE A 14 -7.895 -0.110 1.962 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -9.483 -1.751 1.275 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -10.330 -0.637 0.221 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -8.767 0.151 -1.907 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -8.381 -3.538 0.247 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -7.872 -0.938 -3.932 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -7.494 -4.625 -1.784 1.00 0.00 H new ATOM 0 HZ PHE A 14 -7.276 -3.338 -3.884 1.00 0.00 H new ATOM 220 N GLY A 15 -8.216 2.148 -0.278 1.00 0.00 N ATOM 221 CA GLY A 15 -7.427 2.958 -1.209 1.00 0.00 C ATOM 222 C GLY A 15 -6.443 3.850 -0.488 1.00 0.00 C ATOM 223 O GLY A 15 -5.287 4.015 -0.906 1.00 0.00 O ATOM 0 H GLY A 15 -9.107 2.570 -0.014 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -6.888 2.303 -1.893 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -8.096 3.570 -1.814 1.00 0.00 H new ATOM 227 N ASN A 16 -6.887 4.470 0.589 1.00 0.00 N ATOM 228 CA ASN A 16 -6.008 5.240 1.466 1.00 0.00 C ATOM 229 C ASN A 16 -4.784 4.442 1.852 1.00 0.00 C ATOM 230 O ASN A 16 -3.665 4.962 1.964 1.00 0.00 O ATOM 231 CB ASN A 16 -6.799 5.673 2.736 1.00 0.00 C ATOM 232 CG ASN A 16 -5.997 5.875 4.025 1.00 0.00 C ATOM 233 OD1 ASN A 16 -5.142 6.742 4.134 1.00 0.00 O ATOM 234 ND2 ASN A 16 -6.250 5.106 5.049 1.00 0.00 N ATOM 0 H ASN A 16 -7.863 4.458 0.885 1.00 0.00 H new ATOM 0 HA ASN A 16 -5.667 6.125 0.930 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -7.316 6.606 2.510 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -7.565 4.922 2.929 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -5.738 5.234 5.922 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -6.960 4.377 4.976 1.00 0.00 H new ATOM 241 N THR A 17 -4.982 3.158 2.090 1.00 0.00 N ATOM 242 CA THR A 17 -3.941 2.287 2.628 1.00 0.00 C ATOM 243 C THR A 17 -2.846 2.008 1.618 1.00 0.00 C ATOM 244 O THR A 17 -1.713 1.668 1.985 1.00 0.00 O ATOM 245 CB THR A 17 -4.559 0.936 3.126 1.00 0.00 C ATOM 246 OG1 THR A 17 -5.440 1.155 4.219 1.00 0.00 O ATOM 247 CG2 THR A 17 -3.553 -0.116 3.648 1.00 0.00 C ATOM 0 H THR A 17 -5.869 2.685 1.917 1.00 0.00 H new ATOM 0 HA THR A 17 -3.490 2.814 3.469 1.00 0.00 H new ATOM 0 HB THR A 17 -5.043 0.553 2.227 1.00 0.00 H new ATOM 0 HG1 THR A 17 -5.816 0.299 4.513 1.00 0.00 H new ATOM 0 HG21 THR A 17 -4.092 -1.009 3.965 1.00 0.00 H new ATOM 0 HG22 THR A 17 -2.854 -0.377 2.853 1.00 0.00 H new ATOM 0 HG23 THR A 17 -3.003 0.295 4.494 1.00 0.00 H new ATOM 255 N LEU A 18 -3.174 2.096 0.343 1.00 0.00 N ATOM 256 CA LEU A 18 -2.204 1.848 -0.722 1.00 0.00 C ATOM 257 C LEU A 18 -1.330 3.053 -0.993 1.00 0.00 C ATOM 258 O LEU A 18 -0.159 2.921 -1.388 1.00 0.00 O ATOM 259 CB LEU A 18 -2.923 1.394 -2.026 1.00 0.00 C ATOM 260 CG LEU A 18 -2.037 1.056 -3.260 1.00 0.00 C ATOM 261 CD1 LEU A 18 -1.337 -0.306 -3.131 1.00 0.00 C ATOM 262 CD2 LEU A 18 -2.884 1.083 -4.539 1.00 0.00 C ATOM 0 H LEU A 18 -4.108 2.338 0.012 1.00 0.00 H new ATOM 0 HA LEU A 18 -1.552 1.045 -0.379 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -3.520 0.513 -1.790 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -3.618 2.182 -2.318 1.00 0.00 H new ATOM 0 HG LEU A 18 -1.259 1.817 -3.311 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -0.733 -0.490 -4.019 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -0.695 -0.303 -2.250 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -2.086 -1.092 -3.032 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -2.255 0.845 -5.397 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -3.684 0.347 -4.461 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -3.315 2.076 -4.669 1.00 0.00 H new ATOM 274 N GLU A 19 -1.873 4.244 -0.823 1.00 0.00 N ATOM 275 CA GLU A 19 -1.096 5.475 -0.956 1.00 0.00 C ATOM 276 C GLU A 19 -0.121 5.674 0.184 1.00 0.00 C ATOM 277 O GLU A 19 0.692 6.613 0.172 1.00 0.00 O ATOM 278 CB GLU A 19 -2.089 6.668 -1.051 1.00 0.00 C ATOM 279 CG GLU A 19 -1.496 8.067 -1.419 1.00 0.00 C ATOM 280 CD GLU A 19 -0.260 8.119 -2.320 1.00 0.00 C ATOM 281 OE1 GLU A 19 -0.240 7.652 -3.452 1.00 0.00 O ATOM 282 OE2 GLU A 19 0.812 8.732 -1.746 1.00 0.00 O ATOM 0 H GLU A 19 -2.855 4.392 -0.591 1.00 0.00 H new ATOM 0 HA GLU A 19 -0.490 5.410 -1.859 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -2.847 6.417 -1.793 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -2.599 6.759 -0.092 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -2.284 8.645 -1.902 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -1.250 8.579 -0.488 1.00 0.00 H new ATOM 289 N ASP A 20 -0.188 4.838 1.200 1.00 0.00 N ATOM 290 CA ASP A 20 0.802 4.805 2.272 1.00 0.00 C ATOM 291 C ASP A 20 1.621 3.535 2.211 1.00 0.00 C ATOM 292 O ASP A 20 2.739 3.457 2.747 1.00 0.00 O ATOM 293 CB ASP A 20 0.103 4.982 3.647 1.00 0.00 C ATOM 294 CG ASP A 20 0.540 6.188 4.491 1.00 0.00 C ATOM 295 OD1 ASP A 20 1.115 7.158 4.020 1.00 0.00 O ATOM 296 OD2 ASP A 20 0.213 6.055 5.812 1.00 0.00 O ATOM 0 H ASP A 20 -0.936 4.154 1.311 1.00 0.00 H new ATOM 0 HA ASP A 20 1.495 5.636 2.141 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -0.971 5.057 3.476 1.00 0.00 H new ATOM 0 HB3 ASP A 20 0.270 4.078 4.233 1.00 0.00 H new ATOM 301 N LYS A 21 1.109 2.519 1.541 1.00 0.00 N ATOM 302 CA LYS A 21 1.852 1.290 1.264 1.00 0.00 C ATOM 303 C LYS A 21 2.626 1.361 -0.030 1.00 0.00 C ATOM 304 O LYS A 21 3.235 0.369 -0.471 1.00 0.00 O ATOM 305 CB LYS A 21 0.855 0.094 1.235 1.00 0.00 C ATOM 306 CG LYS A 21 0.905 -0.780 2.512 1.00 0.00 C ATOM 307 CD LYS A 21 0.732 -0.011 3.825 1.00 0.00 C ATOM 308 CE LYS A 21 0.946 -0.970 5.004 1.00 0.00 C ATOM 309 NZ LYS A 21 -0.058 -0.696 6.046 1.00 0.00 N ATOM 0 H LYS A 21 0.159 2.517 1.168 1.00 0.00 H new ATOM 0 HA LYS A 21 2.586 1.152 2.057 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -0.157 0.477 1.106 1.00 0.00 H new ATOM 0 HB3 LYS A 21 1.073 -0.530 0.368 1.00 0.00 H new ATOM 0 HG2 LYS A 21 0.125 -1.539 2.446 1.00 0.00 H new ATOM 0 HG3 LYS A 21 1.860 -1.305 2.538 1.00 0.00 H new ATOM 0 HD2 LYS A 21 1.446 0.811 3.875 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -0.264 0.428 3.874 1.00 0.00 H new ATOM 0 HE2 LYS A 21 0.863 -2.003 4.666 1.00 0.00 H new ATOM 0 HE3 LYS A 21 1.950 -0.847 5.410 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 0.086 -1.345 6.846 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 0.042 0.286 6.375 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -1.011 -0.835 5.654 1.00 0.00 H new ATOM 323 N ALA A 22 2.596 2.497 -0.697 1.00 0.00 N ATOM 324 CA ALA A 22 3.456 2.765 -1.848 1.00 0.00 C ATOM 325 C ALA A 22 3.948 4.196 -1.816 1.00 0.00 C ATOM 326 O ALA A 22 4.170 4.844 -2.847 1.00 0.00 O ATOM 327 CB ALA A 22 2.659 2.436 -3.122 1.00 0.00 C ATOM 0 H ALA A 22 1.973 3.269 -0.460 1.00 0.00 H new ATOM 0 HA ALA A 22 4.348 2.139 -1.826 1.00 0.00 H new ATOM 0 HB1 ALA A 22 3.278 2.627 -3.998 1.00 0.00 H new ATOM 0 HB2 ALA A 22 2.366 1.386 -3.107 1.00 0.00 H new ATOM 0 HB3 ALA A 22 1.767 3.061 -3.165 1.00 0.00 H new ATOM 333 N ARG A 23 4.098 4.724 -0.616 1.00 0.00 N ATOM 334 CA ARG A 23 4.601 6.080 -0.400 1.00 0.00 C ATOM 335 C ARG A 23 5.520 6.106 0.804 1.00 0.00 C ATOM 336 O ARG A 23 6.582 6.743 0.795 1.00 0.00 O ATOM 337 CB ARG A 23 3.392 7.049 -0.279 1.00 0.00 C ATOM 338 CG ARG A 23 3.793 8.509 0.108 1.00 0.00 C ATOM 339 CD ARG A 23 4.029 8.612 1.627 1.00 0.00 C ATOM 340 NE ARG A 23 4.046 10.043 2.020 1.00 0.00 N ATOM 341 CZ ARG A 23 3.563 10.541 3.152 1.00 0.00 C ATOM 342 NH1 ARG A 23 2.997 9.831 4.082 1.00 0.00 N ATOM 343 NH2 ARG A 23 3.667 11.810 3.335 1.00 0.00 N ATOM 0 H ARG A 23 3.875 4.226 0.246 1.00 0.00 H new ATOM 0 HA ARG A 23 5.202 6.414 -1.246 1.00 0.00 H new ATOM 0 HB2 ARG A 23 2.857 7.068 -1.228 1.00 0.00 H new ATOM 0 HB3 ARG A 23 2.700 6.661 0.469 1.00 0.00 H new ATOM 0 HG2 ARG A 23 4.696 8.800 -0.428 1.00 0.00 H new ATOM 0 HG3 ARG A 23 3.007 9.202 -0.193 1.00 0.00 H new ATOM 0 HD2 ARG A 23 3.243 8.083 2.166 1.00 0.00 H new ATOM 0 HD3 ARG A 23 4.973 8.138 1.894 1.00 0.00 H new ATOM 0 HE ARG A 23 4.465 10.701 1.363 1.00 0.00 H new ATOM 0 HH11 ARG A 23 2.902 8.822 3.966 1.00 0.00 H new ATOM 0 HH12 ARG A 23 2.648 10.283 4.927 1.00 0.00 H new ATOM 0 HH21 ARG A 23 4.108 12.393 2.624 1.00 0.00 H new ATOM 0 HH22 ARG A 23 3.309 12.233 4.191 1.00 0.00 H new ATOM 357 N GLU A 24 5.140 5.394 1.847 1.00 0.00 N ATOM 358 CA GLU A 24 6.030 5.155 2.982 1.00 0.00 C ATOM 359 C GLU A 24 6.810 3.875 2.771 1.00 0.00 C ATOM 360 O GLU A 24 7.942 3.704 3.240 1.00 0.00 O ATOM 361 CB GLU A 24 5.192 5.085 4.289 1.00 0.00 C ATOM 362 CG GLU A 24 4.233 6.291 4.564 1.00 0.00 C ATOM 363 CD GLU A 24 3.157 6.135 5.639 1.00 0.00 C ATOM 364 OE1 GLU A 24 2.739 4.850 5.817 1.00 0.00 O ATOM 365 OE2 GLU A 24 2.714 7.079 6.282 1.00 0.00 O ATOM 0 H GLU A 24 4.218 4.967 1.938 1.00 0.00 H new ATOM 0 HA GLU A 24 6.743 5.975 3.066 1.00 0.00 H new ATOM 0 HB2 GLU A 24 4.596 4.173 4.265 1.00 0.00 H new ATOM 0 HB3 GLU A 24 5.878 4.995 5.131 1.00 0.00 H new ATOM 0 HG2 GLU A 24 4.848 7.150 4.833 1.00 0.00 H new ATOM 0 HG3 GLU A 24 3.733 6.538 3.627 1.00 0.00 H new ATOM 372 N LEU A 25 6.190 2.938 2.074 1.00 0.00 N ATOM 373 CA LEU A 25 6.832 1.674 1.727 1.00 0.00 C ATOM 374 C LEU A 25 7.952 1.871 0.733 1.00 0.00 C ATOM 375 O LEU A 25 8.905 1.077 0.670 1.00 0.00 O ATOM 376 CB LEU A 25 5.778 0.667 1.176 1.00 0.00 C ATOM 377 CG LEU A 25 6.280 -0.622 0.471 1.00 0.00 C ATOM 378 CD1 LEU A 25 5.770 -1.863 1.218 1.00 0.00 C ATOM 379 CD2 LEU A 25 5.856 -0.694 -1.005 1.00 0.00 C ATOM 0 H LEU A 25 5.233 3.027 1.733 1.00 0.00 H new ATOM 0 HA LEU A 25 7.272 1.263 2.636 1.00 0.00 H new ATOM 0 HB2 LEU A 25 5.143 0.363 2.009 1.00 0.00 H new ATOM 0 HB3 LEU A 25 5.144 1.204 0.471 1.00 0.00 H new ATOM 0 HG LEU A 25 7.369 -0.593 0.494 1.00 0.00 H new ATOM 0 HD11 LEU A 25 6.127 -2.762 0.716 1.00 0.00 H new ATOM 0 HD12 LEU A 25 6.140 -1.848 2.243 1.00 0.00 H new ATOM 0 HD13 LEU A 25 4.680 -1.861 1.226 1.00 0.00 H new ATOM 0 HD21 LEU A 25 6.234 -1.615 -1.448 1.00 0.00 H new ATOM 0 HD22 LEU A 25 4.768 -0.679 -1.072 1.00 0.00 H new ATOM 0 HD23 LEU A 25 6.265 0.161 -1.543 1.00 0.00 H new ATOM 391 N ILE A 26 7.856 2.904 -0.082 1.00 0.00 N ATOM 392 CA ILE A 26 8.858 3.177 -1.110 1.00 0.00 C ATOM 393 C ILE A 26 10.185 3.563 -0.501 1.00 0.00 C ATOM 394 O ILE A 26 11.252 3.401 -1.111 1.00 0.00 O ATOM 395 CB ILE A 26 8.347 4.270 -2.136 1.00 0.00 C ATOM 396 CG1 ILE A 26 7.757 3.691 -3.462 1.00 0.00 C ATOM 397 CG2 ILE A 26 9.447 5.312 -2.509 1.00 0.00 C ATOM 398 CD1 ILE A 26 6.629 4.516 -4.115 1.00 0.00 C ATOM 0 H ILE A 26 7.090 3.577 -0.056 1.00 0.00 H new ATOM 0 HA ILE A 26 9.016 2.254 -1.668 1.00 0.00 H new ATOM 0 HB ILE A 26 7.540 4.758 -1.590 1.00 0.00 H new ATOM 0 HG12 ILE A 26 8.568 3.587 -4.183 1.00 0.00 H new ATOM 0 HG13 ILE A 26 7.378 2.689 -3.261 1.00 0.00 H new ATOM 0 HG21 ILE A 26 9.039 6.035 -3.215 1.00 0.00 H new ATOM 0 HG22 ILE A 26 9.778 5.830 -1.609 1.00 0.00 H new ATOM 0 HG23 ILE A 26 10.294 4.799 -2.964 1.00 0.00 H new ATOM 0 HD11 ILE A 26 6.297 4.020 -5.027 1.00 0.00 H new ATOM 0 HD12 ILE A 26 5.792 4.600 -3.422 1.00 0.00 H new ATOM 0 HD13 ILE A 26 7.000 5.512 -4.358 1.00 0.00 H new ATOM 410 N SER A 27 10.148 4.112 0.700 1.00 0.00 N ATOM 411 CA SER A 27 11.365 4.381 1.462 1.00 0.00 C ATOM 412 C SER A 27 11.933 3.108 2.043 1.00 0.00 C ATOM 413 O SER A 27 13.146 2.971 2.259 1.00 0.00 O ATOM 414 CB SER A 27 11.106 5.444 2.558 1.00 0.00 C ATOM 415 OG SER A 27 11.914 5.249 3.724 1.00 0.00 O ATOM 0 H SER A 27 9.287 4.383 1.175 1.00 0.00 H new ATOM 0 HA SER A 27 12.111 4.788 0.780 1.00 0.00 H new ATOM 0 HB2 SER A 27 11.300 6.435 2.149 1.00 0.00 H new ATOM 0 HB3 SER A 27 10.054 5.417 2.842 1.00 0.00 H new ATOM 0 HG SER A 27 11.712 5.947 4.382 1.00 0.00 H new ATOM 421 N ARG A 28 11.064 2.160 2.339 1.00 0.00 N ATOM 422 CA ARG A 28 11.489 0.821 2.741 1.00 0.00 C ATOM 423 C ARG A 28 12.055 0.036 1.579 1.00 0.00 C ATOM 424 O ARG A 28 12.818 -0.929 1.764 1.00 0.00 O ATOM 425 CB ARG A 28 10.280 0.084 3.381 1.00 0.00 C ATOM 426 CG ARG A 28 10.503 -1.429 3.644 1.00 0.00 C ATOM 427 CD ARG A 28 9.188 -2.189 3.863 1.00 0.00 C ATOM 428 NE ARG A 28 8.798 -2.047 5.289 1.00 0.00 N ATOM 429 CZ ARG A 28 9.245 -2.797 6.288 1.00 0.00 C ATOM 430 NH1 ARG A 28 10.098 -3.768 6.151 1.00 0.00 N ATOM 431 NH2 ARG A 28 8.799 -2.542 7.467 1.00 0.00 N ATOM 0 H ARG A 28 10.052 2.288 2.310 1.00 0.00 H new ATOM 0 HA ARG A 28 12.293 0.910 3.472 1.00 0.00 H new ATOM 0 HB2 ARG A 28 10.035 0.570 4.325 1.00 0.00 H new ATOM 0 HB3 ARG A 28 9.415 0.201 2.729 1.00 0.00 H new ATOM 0 HG2 ARG A 28 11.035 -1.866 2.799 1.00 0.00 H new ATOM 0 HG3 ARG A 28 11.140 -1.552 4.520 1.00 0.00 H new ATOM 0 HD2 ARG A 28 8.407 -1.791 3.215 1.00 0.00 H new ATOM 0 HD3 ARG A 28 9.310 -3.241 3.606 1.00 0.00 H new ATOM 0 HE ARG A 28 8.130 -1.311 5.520 1.00 0.00 H new ATOM 0 HH11 ARG A 28 10.468 -3.995 5.228 1.00 0.00 H new ATOM 0 HH12 ARG A 28 10.397 -4.303 6.966 1.00 0.00 H new ATOM 0 HH21 ARG A 28 8.127 -1.787 7.606 1.00 0.00 H new ATOM 0 HH22 ARG A 28 9.117 -3.095 8.263 1.00 0.00 H new ATOM 445 N ILE A 29 11.713 0.420 0.365 1.00 0.00 N ATOM 446 CA ILE A 29 12.144 -0.293 -0.837 1.00 0.00 C ATOM 447 C ILE A 29 13.502 0.188 -1.290 1.00 0.00 C ATOM 448 O ILE A 29 14.331 -0.577 -1.803 1.00 0.00 O ATOM 449 CB ILE A 29 11.062 -0.180 -1.986 1.00 0.00 C ATOM 450 CG1 ILE A 29 9.894 -1.213 -1.874 1.00 0.00 C ATOM 451 CG2 ILE A 29 11.677 -0.292 -3.415 1.00 0.00 C ATOM 452 CD1 ILE A 29 10.191 -2.482 -1.048 1.00 0.00 C ATOM 0 H ILE A 29 11.129 1.234 0.176 1.00 0.00 H new ATOM 0 HA ILE A 29 12.240 -1.351 -0.591 1.00 0.00 H new ATOM 0 HB ILE A 29 10.651 0.819 -1.839 1.00 0.00 H new ATOM 0 HG12 ILE A 29 9.032 -0.711 -1.435 1.00 0.00 H new ATOM 0 HG13 ILE A 29 9.607 -1.517 -2.880 1.00 0.00 H new ATOM 0 HG21 ILE A 29 10.885 -0.207 -4.159 1.00 0.00 H new ATOM 0 HG22 ILE A 29 12.402 0.509 -3.563 1.00 0.00 H new ATOM 0 HG23 ILE A 29 12.174 -1.256 -3.523 1.00 0.00 H new ATOM 0 HD11 ILE A 29 9.311 -3.125 -1.039 1.00 0.00 H new ATOM 0 HD12 ILE A 29 11.028 -3.019 -1.494 1.00 0.00 H new ATOM 0 HD13 ILE A 29 10.444 -2.200 -0.026 1.00 0.00 H new ATOM 464 N LYS A 30 13.764 1.466 -1.088 1.00 0.00 N ATOM 465 CA LYS A 30 15.038 2.074 -1.461 1.00 0.00 C ATOM 466 C LYS A 30 16.164 1.546 -0.604 1.00 0.00 C ATOM 467 O LYS A 30 17.321 1.441 -1.039 1.00 0.00 O ATOM 468 CB LYS A 30 14.925 3.620 -1.342 1.00 0.00 C ATOM 469 CG LYS A 30 14.338 4.095 0.011 1.00 0.00 C ATOM 470 CD LYS A 30 15.376 4.555 1.038 1.00 0.00 C ATOM 471 CE LYS A 30 16.042 5.845 0.541 1.00 0.00 C ATOM 472 NZ LYS A 30 16.068 6.835 1.632 1.00 0.00 N ATOM 0 H LYS A 30 13.103 2.116 -0.661 1.00 0.00 H new ATOM 0 HA LYS A 30 15.267 1.812 -2.494 1.00 0.00 H new ATOM 0 HB2 LYS A 30 15.914 4.060 -1.474 1.00 0.00 H new ATOM 0 HB3 LYS A 30 14.299 3.994 -2.152 1.00 0.00 H new ATOM 0 HG2 LYS A 30 13.646 4.916 -0.178 1.00 0.00 H new ATOM 0 HG3 LYS A 30 13.756 3.281 0.444 1.00 0.00 H new ATOM 0 HD2 LYS A 30 14.899 4.727 2.003 1.00 0.00 H new ATOM 0 HD3 LYS A 30 16.126 3.779 1.187 1.00 0.00 H new ATOM 0 HE2 LYS A 30 17.056 5.636 0.201 1.00 0.00 H new ATOM 0 HE3 LYS A 30 15.495 6.244 -0.313 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 16.519 7.710 1.296 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 15.095 7.042 1.936 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 16.608 6.453 2.435 1.00 0.00 H new ATOM 486 N GLN A 31 15.859 1.227 0.639 1.00 0.00 N ATOM 487 CA GLN A 31 16.867 0.811 1.614 1.00 0.00 C ATOM 488 C GLN A 31 17.032 -0.690 1.646 1.00 0.00 C ATOM 489 O GLN A 31 17.284 -1.293 2.702 1.00 0.00 O ATOM 490 CB GLN A 31 16.448 1.343 3.004 1.00 0.00 C ATOM 491 CG GLN A 31 17.589 1.935 3.895 1.00 0.00 C ATOM 492 CD GLN A 31 17.423 1.933 5.420 1.00 0.00 C ATOM 493 OE1 GLN A 31 18.333 1.585 6.154 1.00 0.00 O ATOM 494 NE2 GLN A 31 16.280 2.284 5.953 1.00 0.00 N ATOM 0 H GLN A 31 14.908 1.247 1.008 1.00 0.00 H new ATOM 0 HA GLN A 31 17.833 1.226 1.326 1.00 0.00 H new ATOM 0 HB2 GLN A 31 15.691 2.114 2.861 1.00 0.00 H new ATOM 0 HB3 GLN A 31 15.974 0.529 3.552 1.00 0.00 H new ATOM 0 HG2 GLN A 31 18.503 1.389 3.664 1.00 0.00 H new ATOM 0 HG3 GLN A 31 17.747 2.967 3.583 1.00 0.00 H new ATOM 0 HE21 GLN A 31 15.507 2.578 5.355 1.00 0.00 H new ATOM 0 HE22 GLN A 31 16.162 2.264 6.966 1.00 0.00 H new ATOM 503 N SER A 32 16.920 -1.327 0.495 1.00 0.00 N ATOM 504 CA SER A 32 16.906 -2.785 0.418 1.00 0.00 C ATOM 505 C SER A 32 17.007 -3.259 -1.013 1.00 0.00 C ATOM 506 O SER A 32 16.322 -4.203 -1.436 1.00 0.00 O ATOM 507 CB SER A 32 15.648 -3.359 1.117 1.00 0.00 C ATOM 508 OG SER A 32 14.431 -3.013 0.448 1.00 0.00 O ATOM 0 H SER A 32 16.837 -0.859 -0.407 1.00 0.00 H new ATOM 0 HA SER A 32 17.783 -3.160 0.946 1.00 0.00 H new ATOM 0 HB2 SER A 32 15.732 -4.445 1.170 1.00 0.00 H new ATOM 0 HB3 SER A 32 15.610 -2.992 2.143 1.00 0.00 H new ATOM 0 HG SER A 32 13.972 -2.306 0.948 1.00 0.00 H new ATOM 514 N GLU A 33 17.861 -2.617 -1.788 1.00 0.00 N ATOM 515 CA GLU A 33 18.039 -2.962 -3.198 1.00 0.00 C ATOM 516 C GLU A 33 19.488 -3.223 -3.537 1.00 0.00 C ATOM 517 O GLU A 33 19.932 -3.029 -4.679 1.00 0.00 O ATOM 518 CB GLU A 33 17.467 -1.794 -4.052 1.00 0.00 C ATOM 519 CG GLU A 33 16.183 -2.089 -4.896 1.00 0.00 C ATOM 520 CD GLU A 33 16.230 -1.844 -6.406 1.00 0.00 C ATOM 521 OE1 GLU A 33 16.118 -0.532 -6.752 1.00 0.00 O ATOM 522 OE2 GLU A 33 16.357 -2.747 -7.223 1.00 0.00 O ATOM 0 H GLU A 33 18.449 -1.848 -1.468 1.00 0.00 H new ATOM 0 HA GLU A 33 17.505 -3.887 -3.415 1.00 0.00 H new ATOM 0 HB2 GLU A 33 17.248 -0.962 -3.383 1.00 0.00 H new ATOM 0 HB3 GLU A 33 18.249 -1.458 -4.733 1.00 0.00 H new ATOM 0 HG2 GLU A 33 15.915 -3.134 -4.738 1.00 0.00 H new ATOM 0 HG3 GLU A 33 15.372 -1.486 -4.487 1.00 0.00 H new ATOM 529 N LEU A 34 20.250 -3.691 -2.567 1.00 0.00 N ATOM 530 CA LEU A 34 21.660 -4.012 -2.770 1.00 0.00 C ATOM 531 C LEU A 34 21.888 -5.505 -2.792 1.00 0.00 C ATOM 532 O LEU A 34 22.700 -6.031 -3.566 1.00 0.00 O ATOM 533 CB LEU A 34 22.538 -3.346 -1.668 1.00 0.00 C ATOM 534 CG LEU A 34 22.181 -3.652 -0.187 1.00 0.00 C ATOM 535 CD1 LEU A 34 23.457 -3.891 0.632 1.00 0.00 C ATOM 536 CD2 LEU A 34 21.355 -2.531 0.464 1.00 0.00 C ATOM 0 H LEU A 34 19.916 -3.861 -1.618 1.00 0.00 H new ATOM 0 HA LEU A 34 21.953 -3.613 -3.741 1.00 0.00 H new ATOM 0 HB2 LEU A 34 23.572 -3.647 -1.834 1.00 0.00 H new ATOM 0 HB3 LEU A 34 22.494 -2.266 -1.809 1.00 0.00 H new ATOM 0 HG LEU A 34 21.568 -4.553 -0.192 1.00 0.00 H new ATOM 0 HD11 LEU A 34 23.190 -4.104 1.667 1.00 0.00 H new ATOM 0 HD12 LEU A 34 24.003 -4.738 0.216 1.00 0.00 H new ATOM 0 HD13 LEU A 34 24.085 -3.001 0.595 1.00 0.00 H new ATOM 0 HD21 LEU A 34 21.133 -2.796 1.498 1.00 0.00 H new ATOM 0 HD22 LEU A 34 21.923 -1.601 0.442 1.00 0.00 H new ATOM 0 HD23 LEU A 34 20.423 -2.400 -0.085 1.00 0.00 H new ATOM 548 N SER A 35 21.156 -6.218 -1.957 1.00 0.00 N ATOM 549 CA SER A 35 21.404 -7.638 -1.731 1.00 0.00 C ATOM 550 C SER A 35 22.808 -7.863 -1.215 1.00 0.00 C ATOM 551 O SER A 35 23.417 -8.921 -1.430 1.00 0.00 O ATOM 552 CB SER A 35 21.130 -8.460 -3.015 1.00 0.00 C ATOM 553 OG SER A 35 20.635 -9.775 -2.739 1.00 0.00 O ATOM 0 H SER A 35 20.378 -5.838 -1.418 1.00 0.00 H new ATOM 0 HA SER A 35 20.712 -7.988 -0.965 1.00 0.00 H new ATOM 0 HB2 SER A 35 20.408 -7.928 -3.634 1.00 0.00 H new ATOM 0 HB3 SER A 35 22.050 -8.538 -3.594 1.00 0.00 H new ATOM 0 HG SER A 35 20.478 -10.249 -3.582 1.00 0.00 H new ATOM 559 N ALA A 36 23.351 -6.875 -0.529 1.00 0.00 N ATOM 560 CA ALA A 36 24.700 -6.959 0.029 1.00 0.00 C ATOM 561 C ALA A 36 24.655 -7.182 1.522 1.00 0.00 C ATOM 562 O ALA A 36 25.478 -7.908 2.098 1.00 0.00 O ATOM 563 CB ALA A 36 25.456 -5.676 -0.361 1.00 0.00 C ATOM 0 H ALA A 36 22.877 -5.992 -0.340 1.00 0.00 H new ATOM 0 HA ALA A 36 25.233 -7.818 -0.380 1.00 0.00 H new ATOM 0 HB1 ALA A 36 26.468 -5.713 0.043 1.00 0.00 H new ATOM 0 HB2 ALA A 36 25.502 -5.597 -1.447 1.00 0.00 H new ATOM 0 HB3 ALA A 36 24.934 -4.809 0.044 1.00 0.00 H new ATOM 569 N LYS A 37 23.677 -6.583 2.175 1.00 0.00 N ATOM 570 CA LYS A 37 23.540 -6.683 3.626 1.00 0.00 C ATOM 571 C LYS A 37 22.117 -6.415 4.055 1.00 0.00 C ATOM 572 O LYS A 37 21.852 -5.702 5.033 1.00 0.00 O ATOM 573 CB LYS A 37 24.523 -5.692 4.308 1.00 0.00 C ATOM 574 CG LYS A 37 25.223 -6.280 5.558 1.00 0.00 C ATOM 575 CD LYS A 37 26.527 -5.582 5.955 1.00 0.00 C ATOM 576 CE LYS A 37 26.617 -5.512 7.485 1.00 0.00 C ATOM 577 NZ LYS A 37 25.891 -4.323 7.965 1.00 0.00 N ATOM 0 H LYS A 37 22.958 -6.017 1.725 1.00 0.00 H new ATOM 0 HA LYS A 37 23.788 -7.698 3.936 1.00 0.00 H new ATOM 0 HB2 LYS A 37 25.281 -5.389 3.586 1.00 0.00 H new ATOM 0 HB3 LYS A 37 23.979 -4.792 4.595 1.00 0.00 H new ATOM 0 HG2 LYS A 37 24.532 -6.233 6.399 1.00 0.00 H new ATOM 0 HG3 LYS A 37 25.433 -7.334 5.377 1.00 0.00 H new ATOM 0 HD2 LYS A 37 27.382 -6.126 5.553 1.00 0.00 H new ATOM 0 HD3 LYS A 37 26.560 -4.579 5.531 1.00 0.00 H new ATOM 0 HE2 LYS A 37 26.193 -6.414 7.927 1.00 0.00 H new ATOM 0 HE3 LYS A 37 27.660 -5.465 7.797 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 25.951 -4.275 9.002 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 26.315 -3.467 7.553 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 24.893 -4.387 7.679 1.00 0.00 H new ATOM 591 N MET A 38 21.173 -6.974 3.321 1.00 0.00 N ATOM 592 CA MET A 38 19.765 -6.928 3.702 1.00 0.00 C ATOM 593 C MET A 38 19.580 -7.348 5.140 1.00 0.00 C ATOM 594 O MET A 38 19.338 -6.508 6.062 1.00 0.00 O ATOM 595 CB MET A 38 18.930 -7.828 2.750 1.00 0.00 C ATOM 596 CG MET A 38 17.583 -7.241 2.276 1.00 0.00 C ATOM 597 SD MET A 38 16.238 -7.943 3.246 1.00 0.00 S ATOM 598 CE MET A 38 15.891 -6.520 4.289 1.00 0.00 C ATOM 599 OXT MET A 38 19.679 -8.593 5.374 1.00 0.00 O ATOM 0 H MET A 38 21.354 -7.471 2.449 1.00 0.00 H new ATOM 0 HA MET A 38 19.413 -5.901 3.611 1.00 0.00 H new ATOM 0 HB2 MET A 38 19.535 -8.054 1.872 1.00 0.00 H new ATOM 0 HB3 MET A 38 18.734 -8.774 3.255 1.00 0.00 H new ATOM 0 HG2 MET A 38 17.592 -6.156 2.381 1.00 0.00 H new ATOM 0 HG3 MET A 38 17.433 -7.458 1.218 1.00 0.00 H new ATOM 0 HE1 MET A 38 15.074 -6.759 4.970 1.00 0.00 H new ATOM 0 HE2 MET A 38 16.781 -6.265 4.864 1.00 0.00 H new ATOM 0 HE3 MET A 38 15.607 -5.672 3.665 1.00 0.00 H new TER 609 MET A 38