USER MOD reduce.3.24.130724 H: found=0, std=0, add=476, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 473 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 32 HIS :FLIP no HE2:sc= -3.5 F(o=-5.7!,f=-4) USER MOD Set 1.2: A 58 ASN : amide:sc= -0.502 K(o=-4,f=-5.8) USER MOD Single : A 1 GLY N :NH3+ -136:sc= 0.0385 (180deg=0) USER MOD Single : A 2 SER OG : rot 24:sc= 0.382 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -122:sc= -1.03 (180deg=-2.62!) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0125) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0.0384 USER MOD Single : A 28 SER OG : rot -48:sc= 1.1 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot 180:sc= -0.0336 USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 GLN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 56 GLN : amide:sc=-0.00199 K(o=-0.002,f=-1.1) USER MOD Single : A 57 ASN : amide:sc= 0 X(o=0,f=-0.091) USER MOD Single : A 59 GLN : amide:sc= -0.426 X(o=-0.43,f=-0.26) USER MOD Single : A 61 SER OG : rot 180:sc= 0 USER MOD Single : A 63 ASN : amide:sc= 0 X(o=0,f=-0.2) USER MOD Single : A 64 LYS NZ :NH3+ -115:sc= -1.29 (180deg=-5.56!) USER MOD Single : A 66 SER OG : rot 180:sc= 0 USER MOD Single : A 68 SER OG : rot 180:sc= 0 USER MOD Single : A 71 SER OG : rot 180:sc= 0 USER MOD Single : A 72 SER OG : rot 60:sc= 1.18 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -15.342 19.704 -12.970 1.00 0.00 N ATOM 2 CA GLY A 1 -15.643 19.257 -11.623 1.00 0.00 C ATOM 3 C GLY A 1 -16.775 18.250 -11.586 1.00 0.00 C ATOM 4 O GLY A 1 -17.019 17.544 -12.564 1.00 0.00 O ATOM 0 H1 GLY A 1 -14.311 19.721 -13.108 1.00 0.00 H new ATOM 0 H2 GLY A 1 -15.773 19.052 -13.656 1.00 0.00 H new ATOM 0 H3 GLY A 1 -15.726 20.660 -13.112 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -14.750 18.812 -11.183 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -15.906 20.118 -11.008 1.00 0.00 H new ATOM 8 N SER A 2 -17.466 18.180 -10.453 1.00 0.00 N ATOM 9 CA SER A 2 -18.575 17.247 -10.290 1.00 0.00 C ATOM 10 C SER A 2 -19.873 17.992 -9.996 1.00 0.00 C ATOM 11 O SER A 2 -19.946 18.790 -9.062 1.00 0.00 O ATOM 12 CB SER A 2 -18.275 16.258 -9.162 1.00 0.00 C ATOM 13 OG SER A 2 -18.217 16.916 -7.908 1.00 0.00 O ATOM 0 H SER A 2 -17.278 18.758 -9.634 1.00 0.00 H new ATOM 0 HA SER A 2 -18.695 16.697 -11.224 1.00 0.00 H new ATOM 0 HB2 SER A 2 -19.045 15.487 -9.136 1.00 0.00 H new ATOM 0 HB3 SER A 2 -17.327 15.756 -9.357 1.00 0.00 H new ATOM 0 HG SER A 2 -18.733 17.748 -7.951 1.00 0.00 H new ATOM 19 N SER A 3 -20.897 17.725 -10.801 1.00 0.00 N ATOM 20 CA SER A 3 -22.192 18.373 -10.631 1.00 0.00 C ATOM 21 C SER A 3 -23.100 17.543 -9.728 1.00 0.00 C ATOM 22 O SER A 3 -23.036 16.314 -9.725 1.00 0.00 O ATOM 23 CB SER A 3 -22.862 18.585 -11.990 1.00 0.00 C ATOM 24 OG SER A 3 -24.039 19.364 -11.862 1.00 0.00 O ATOM 0 H SER A 3 -20.855 17.064 -11.577 1.00 0.00 H new ATOM 0 HA SER A 3 -22.027 19.342 -10.160 1.00 0.00 H new ATOM 0 HB2 SER A 3 -22.167 19.079 -12.669 1.00 0.00 H new ATOM 0 HB3 SER A 3 -23.107 17.620 -12.433 1.00 0.00 H new ATOM 0 HG SER A 3 -24.448 19.487 -12.744 1.00 0.00 H new ATOM 30 N GLY A 4 -23.946 18.225 -8.962 1.00 0.00 N ATOM 31 CA GLY A 4 -24.855 17.536 -8.065 1.00 0.00 C ATOM 32 C GLY A 4 -24.145 16.941 -6.865 1.00 0.00 C ATOM 33 O GLY A 4 -22.999 17.285 -6.580 1.00 0.00 O ATOM 0 H GLY A 4 -24.018 19.242 -8.947 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -25.620 18.233 -7.722 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -25.367 16.743 -8.610 1.00 0.00 H new ATOM 37 N SER A 5 -24.829 16.045 -6.159 1.00 0.00 N ATOM 38 CA SER A 5 -24.258 15.405 -4.980 1.00 0.00 C ATOM 39 C SER A 5 -23.404 14.204 -5.373 1.00 0.00 C ATOM 40 O SER A 5 -23.311 13.853 -6.550 1.00 0.00 O ATOM 41 CB SER A 5 -25.369 14.964 -4.025 1.00 0.00 C ATOM 42 OG SER A 5 -25.973 16.081 -3.395 1.00 0.00 O ATOM 0 H SER A 5 -25.778 15.747 -6.383 1.00 0.00 H new ATOM 0 HA SER A 5 -23.621 16.132 -4.475 1.00 0.00 H new ATOM 0 HB2 SER A 5 -26.123 14.401 -4.575 1.00 0.00 H new ATOM 0 HB3 SER A 5 -24.959 14.294 -3.269 1.00 0.00 H new ATOM 0 HG SER A 5 -26.681 15.773 -2.791 1.00 0.00 H new ATOM 48 N SER A 6 -22.782 13.577 -4.380 1.00 0.00 N ATOM 49 CA SER A 6 -21.931 12.417 -4.621 1.00 0.00 C ATOM 50 C SER A 6 -22.556 11.493 -5.662 1.00 0.00 C ATOM 51 O SER A 6 -23.760 11.543 -5.910 1.00 0.00 O ATOM 52 CB SER A 6 -21.696 11.651 -3.318 1.00 0.00 C ATOM 53 OG SER A 6 -22.862 11.645 -2.513 1.00 0.00 O ATOM 0 H SER A 6 -22.851 13.853 -3.400 1.00 0.00 H new ATOM 0 HA SER A 6 -20.974 12.772 -5.003 1.00 0.00 H new ATOM 0 HB2 SER A 6 -21.400 10.626 -3.543 1.00 0.00 H new ATOM 0 HB3 SER A 6 -20.873 12.107 -2.768 1.00 0.00 H new ATOM 0 HG SER A 6 -22.687 11.148 -1.687 1.00 0.00 H new ATOM 59 N GLY A 7 -21.726 10.650 -6.270 1.00 0.00 N ATOM 60 CA GLY A 7 -22.214 9.727 -7.277 1.00 0.00 C ATOM 61 C GLY A 7 -23.032 8.598 -6.682 1.00 0.00 C ATOM 62 O GLY A 7 -24.076 8.835 -6.074 1.00 0.00 O ATOM 0 H GLY A 7 -20.725 10.590 -6.083 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -22.823 10.271 -7.999 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -21.368 9.310 -7.823 1.00 0.00 H new ATOM 66 N GLU A 8 -22.559 7.369 -6.858 1.00 0.00 N ATOM 67 CA GLU A 8 -23.257 6.200 -6.335 1.00 0.00 C ATOM 68 C GLU A 8 -22.513 5.612 -5.140 1.00 0.00 C ATOM 69 O GLU A 8 -21.510 6.164 -4.687 1.00 0.00 O ATOM 70 CB GLU A 8 -23.409 5.139 -7.427 1.00 0.00 C ATOM 71 CG GLU A 8 -22.171 4.280 -7.619 1.00 0.00 C ATOM 72 CD GLU A 8 -21.001 5.062 -8.185 1.00 0.00 C ATOM 73 OE1 GLU A 8 -20.264 5.685 -7.393 1.00 0.00 O ATOM 74 OE2 GLU A 8 -20.823 5.050 -9.421 1.00 0.00 O ATOM 0 H GLU A 8 -21.696 7.156 -7.358 1.00 0.00 H new ATOM 0 HA GLU A 8 -24.247 6.517 -6.005 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -24.253 4.495 -7.181 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -23.649 5.632 -8.369 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -21.883 3.845 -6.662 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -22.408 3.452 -8.288 1.00 0.00 H new ATOM 81 N ILE A 9 -23.014 4.490 -4.633 1.00 0.00 N ATOM 82 CA ILE A 9 -22.397 3.827 -3.490 1.00 0.00 C ATOM 83 C ILE A 9 -21.098 3.136 -3.891 1.00 0.00 C ATOM 84 O ILE A 9 -21.055 2.400 -4.876 1.00 0.00 O ATOM 85 CB ILE A 9 -23.346 2.789 -2.862 1.00 0.00 C ATOM 86 CG1 ILE A 9 -24.455 3.490 -2.075 1.00 0.00 C ATOM 87 CG2 ILE A 9 -22.570 1.839 -1.963 1.00 0.00 C ATOM 88 CD1 ILE A 9 -25.583 2.568 -1.670 1.00 0.00 C ATOM 0 H ILE A 9 -23.844 4.021 -4.995 1.00 0.00 H new ATOM 0 HA ILE A 9 -22.181 4.601 -2.754 1.00 0.00 H new ATOM 0 HB ILE A 9 -23.806 2.208 -3.661 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -24.025 3.940 -1.180 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -24.860 4.303 -2.678 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -23.254 1.111 -1.526 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -21.813 1.319 -2.550 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -22.086 2.405 -1.167 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -26.333 3.132 -1.116 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -26.039 2.137 -2.562 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -25.192 1.769 -1.040 1.00 0.00 H new ATOM 100 N GLU A 10 -20.043 3.377 -3.119 1.00 0.00 N ATOM 101 CA GLU A 10 -18.743 2.776 -3.394 1.00 0.00 C ATOM 102 C GLU A 10 -18.698 1.331 -2.906 1.00 0.00 C ATOM 103 O GLU A 10 -19.112 1.028 -1.787 1.00 0.00 O ATOM 104 CB GLU A 10 -17.631 3.587 -2.726 1.00 0.00 C ATOM 105 CG GLU A 10 -17.417 4.956 -3.349 1.00 0.00 C ATOM 106 CD GLU A 10 -16.921 4.876 -4.779 1.00 0.00 C ATOM 107 OE1 GLU A 10 -16.738 3.748 -5.282 1.00 0.00 O ATOM 108 OE2 GLU A 10 -16.715 5.943 -5.396 1.00 0.00 O ATOM 0 H GLU A 10 -20.063 3.983 -2.299 1.00 0.00 H new ATOM 0 HA GLU A 10 -18.589 2.781 -4.473 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -17.868 3.711 -1.669 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -16.700 3.023 -2.780 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -18.354 5.513 -3.324 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -16.698 5.515 -2.750 1.00 0.00 H new ATOM 115 N LYS A 11 -18.193 0.442 -3.754 1.00 0.00 N ATOM 116 CA LYS A 11 -18.091 -0.971 -3.412 1.00 0.00 C ATOM 117 C LYS A 11 -16.900 -1.225 -2.494 1.00 0.00 C ATOM 118 O LYS A 11 -16.996 -1.987 -1.532 1.00 0.00 O ATOM 119 CB LYS A 11 -17.960 -1.817 -4.681 1.00 0.00 C ATOM 120 CG LYS A 11 -17.811 -3.303 -4.408 1.00 0.00 C ATOM 121 CD LYS A 11 -17.891 -4.116 -5.690 1.00 0.00 C ATOM 122 CE LYS A 11 -19.169 -3.818 -6.460 1.00 0.00 C ATOM 123 NZ LYS A 11 -18.992 -2.685 -7.410 1.00 0.00 N ATOM 0 H LYS A 11 -17.847 0.676 -4.685 1.00 0.00 H new ATOM 0 HA LYS A 11 -19.001 -1.257 -2.885 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -18.838 -1.657 -5.306 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -17.097 -1.472 -5.250 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -16.856 -3.490 -3.917 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -18.592 -3.628 -3.721 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -17.027 -3.895 -6.317 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -17.848 -5.179 -5.452 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -19.478 -4.707 -7.009 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -19.969 -3.582 -5.758 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -19.678 -1.936 -7.189 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -18.027 -2.307 -7.324 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -19.147 -3.020 -8.382 1.00 0.00 H new ATOM 137 N GLY A 12 -15.777 -0.579 -2.796 1.00 0.00 N ATOM 138 CA GLY A 12 -14.584 -0.748 -1.987 1.00 0.00 C ATOM 139 C GLY A 12 -13.645 0.438 -2.087 1.00 0.00 C ATOM 140 O GLY A 12 -14.062 1.584 -1.927 1.00 0.00 O ATOM 0 H GLY A 12 -15.673 0.058 -3.586 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -14.872 -0.893 -0.946 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -14.060 -1.650 -2.302 1.00 0.00 H new ATOM 144 N GLY A 13 -12.371 0.161 -2.350 1.00 0.00 N ATOM 145 CA GLY A 13 -11.389 1.224 -2.463 1.00 0.00 C ATOM 146 C GLY A 13 -10.907 1.417 -3.887 1.00 0.00 C ATOM 147 O GLY A 13 -11.710 1.516 -4.815 1.00 0.00 O ATOM 0 H GLY A 13 -12.002 -0.780 -2.487 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -11.823 2.156 -2.100 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -10.537 0.998 -1.822 1.00 0.00 H new ATOM 151 N CYS A 14 -9.590 1.473 -4.062 1.00 0.00 N ATOM 152 CA CYS A 14 -9.000 1.658 -5.382 1.00 0.00 C ATOM 153 C CYS A 14 -9.267 0.448 -6.271 1.00 0.00 C ATOM 154 O CYS A 14 -9.918 0.558 -7.310 1.00 0.00 O ATOM 155 CB CYS A 14 -7.494 1.894 -5.262 1.00 0.00 C ATOM 156 SG CYS A 14 -7.048 3.526 -4.585 1.00 0.00 S ATOM 0 H CYS A 14 -8.911 1.393 -3.305 1.00 0.00 H new ATOM 0 HA CYS A 14 -9.462 2.532 -5.840 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -7.065 1.119 -4.626 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -7.040 1.785 -6.247 1.00 0.00 H new ATOM 161 N GLY A 15 -8.760 -0.709 -5.856 1.00 0.00 N ATOM 162 CA GLY A 15 -8.954 -1.924 -6.625 1.00 0.00 C ATOM 163 C GLY A 15 -7.644 -2.588 -7.000 1.00 0.00 C ATOM 164 O GLY A 15 -6.890 -3.025 -6.130 1.00 0.00 O ATOM 0 H GLY A 15 -8.218 -0.826 -5.000 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -9.560 -2.623 -6.048 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -9.512 -1.691 -7.532 1.00 0.00 H new ATOM 168 N ASP A 16 -7.372 -2.666 -8.298 1.00 0.00 N ATOM 169 CA ASP A 16 -6.144 -3.283 -8.787 1.00 0.00 C ATOM 170 C ASP A 16 -5.238 -2.245 -9.442 1.00 0.00 C ATOM 171 O ASP A 16 -5.157 -2.140 -10.666 1.00 0.00 O ATOM 172 CB ASP A 16 -6.469 -4.396 -9.784 1.00 0.00 C ATOM 173 CG ASP A 16 -7.529 -3.984 -10.787 1.00 0.00 C ATOM 174 OD1 ASP A 16 -7.563 -2.793 -11.158 1.00 0.00 O ATOM 175 OD2 ASP A 16 -8.325 -4.854 -11.200 1.00 0.00 O ATOM 0 H ASP A 16 -7.985 -2.310 -9.031 1.00 0.00 H new ATOM 0 HA ASP A 16 -5.618 -3.712 -7.934 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -5.561 -4.680 -10.316 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -6.810 -5.278 -9.241 1.00 0.00 H new ATOM 180 N PRO A 17 -4.542 -1.457 -8.609 1.00 0.00 N ATOM 181 CA PRO A 17 -3.630 -0.413 -9.085 1.00 0.00 C ATOM 182 C PRO A 17 -2.380 -0.990 -9.742 1.00 0.00 C ATOM 183 O PRO A 17 -1.507 -0.250 -10.195 1.00 0.00 O ATOM 184 CB PRO A 17 -3.261 0.345 -7.808 1.00 0.00 C ATOM 185 CG PRO A 17 -3.448 -0.647 -6.712 1.00 0.00 C ATOM 186 CD PRO A 17 -4.590 -1.526 -7.139 1.00 0.00 C ATOM 0 HA PRO A 17 -4.090 0.212 -9.850 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -2.233 0.706 -7.845 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -3.900 1.217 -7.666 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -2.542 -1.233 -6.557 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -3.671 -0.149 -5.769 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -4.466 -2.548 -6.780 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -5.542 -1.165 -6.751 1.00 0.00 H new ATOM 194 N GLY A 18 -2.302 -2.316 -9.792 1.00 0.00 N ATOM 195 CA GLY A 18 -1.155 -2.969 -10.396 1.00 0.00 C ATOM 196 C GLY A 18 -0.269 -3.650 -9.372 1.00 0.00 C ATOM 197 O GLY A 18 -0.365 -3.371 -8.176 1.00 0.00 O ATOM 0 H GLY A 18 -3.012 -2.950 -9.425 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -1.501 -3.706 -11.120 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -0.569 -2.232 -10.946 1.00 0.00 H new ATOM 201 N ILE A 19 0.594 -4.545 -9.840 1.00 0.00 N ATOM 202 CA ILE A 19 1.500 -5.267 -8.955 1.00 0.00 C ATOM 203 C ILE A 19 2.893 -5.375 -9.565 1.00 0.00 C ATOM 204 O ILE A 19 3.058 -5.636 -10.757 1.00 0.00 O ATOM 205 CB ILE A 19 0.976 -6.682 -8.646 1.00 0.00 C ATOM 206 CG1 ILE A 19 0.112 -6.664 -7.383 1.00 0.00 C ATOM 207 CG2 ILE A 19 2.136 -7.653 -8.488 1.00 0.00 C ATOM 208 CD1 ILE A 19 0.813 -7.221 -6.164 1.00 0.00 C ATOM 0 H ILE A 19 0.685 -4.788 -10.827 1.00 0.00 H new ATOM 0 HA ILE A 19 1.555 -4.698 -8.027 1.00 0.00 H new ATOM 0 HB ILE A 19 0.360 -7.016 -9.480 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -0.196 -5.639 -7.178 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -0.796 -7.240 -7.565 1.00 0.00 H new ATOM 0 HG21 ILE A 19 1.750 -8.649 -8.270 1.00 0.00 H new ATOM 0 HG22 ILE A 19 2.714 -7.682 -9.411 1.00 0.00 H new ATOM 0 HG23 ILE A 19 2.776 -7.325 -7.669 1.00 0.00 H new ATOM 0 HD11 ILE A 19 0.142 -7.177 -5.306 1.00 0.00 H new ATOM 0 HD12 ILE A 19 1.098 -8.257 -6.349 1.00 0.00 H new ATOM 0 HD13 ILE A 19 1.706 -6.631 -5.956 1.00 0.00 H new ATOM 220 N PRO A 20 3.922 -5.172 -8.729 1.00 0.00 N ATOM 221 CA PRO A 20 5.321 -5.243 -9.163 1.00 0.00 C ATOM 222 C PRO A 20 5.750 -6.667 -9.501 1.00 0.00 C ATOM 223 O PRO A 20 5.343 -7.622 -8.841 1.00 0.00 O ATOM 224 CB PRO A 20 6.096 -4.726 -7.948 1.00 0.00 C ATOM 225 CG PRO A 20 5.207 -5.002 -6.786 1.00 0.00 C ATOM 226 CD PRO A 20 3.800 -4.856 -7.296 1.00 0.00 C ATOM 0 HA PRO A 20 5.496 -4.669 -10.073 1.00 0.00 H new ATOM 0 HB2 PRO A 20 7.054 -5.236 -7.843 1.00 0.00 H new ATOM 0 HB3 PRO A 20 6.310 -3.661 -8.039 1.00 0.00 H new ATOM 0 HG2 PRO A 20 5.378 -6.005 -6.394 1.00 0.00 H new ATOM 0 HG3 PRO A 20 5.401 -4.304 -5.972 1.00 0.00 H new ATOM 0 HD2 PRO A 20 3.117 -5.539 -6.791 1.00 0.00 H new ATOM 0 HD3 PRO A 20 3.418 -3.847 -7.138 1.00 0.00 H new ATOM 234 N ALA A 21 6.576 -6.801 -10.534 1.00 0.00 N ATOM 235 CA ALA A 21 7.062 -8.108 -10.958 1.00 0.00 C ATOM 236 C ALA A 21 8.421 -8.416 -10.337 1.00 0.00 C ATOM 237 O ALA A 21 9.239 -9.122 -10.928 1.00 0.00 O ATOM 238 CB ALA A 21 7.147 -8.172 -12.476 1.00 0.00 C ATOM 0 H ALA A 21 6.922 -6.021 -11.092 1.00 0.00 H new ATOM 0 HA ALA A 21 6.354 -8.861 -10.612 1.00 0.00 H new ATOM 0 HB1 ALA A 21 7.511 -9.154 -12.779 1.00 0.00 H new ATOM 0 HB2 ALA A 21 6.158 -8.004 -12.903 1.00 0.00 H new ATOM 0 HB3 ALA A 21 7.832 -7.404 -12.835 1.00 0.00 H new ATOM 244 N TYR A 22 8.655 -7.883 -9.143 1.00 0.00 N ATOM 245 CA TYR A 22 9.916 -8.099 -8.444 1.00 0.00 C ATOM 246 C TYR A 22 9.697 -8.891 -7.158 1.00 0.00 C ATOM 247 O TYR A 22 10.651 -9.289 -6.491 1.00 0.00 O ATOM 248 CB TYR A 22 10.581 -6.759 -8.124 1.00 0.00 C ATOM 249 CG TYR A 22 10.576 -5.789 -9.283 1.00 0.00 C ATOM 250 CD1 TYR A 22 11.099 -6.149 -10.519 1.00 0.00 C ATOM 251 CD2 TYR A 22 10.050 -4.510 -9.142 1.00 0.00 C ATOM 252 CE1 TYR A 22 11.097 -5.266 -11.581 1.00 0.00 C ATOM 253 CE2 TYR A 22 10.043 -3.621 -10.199 1.00 0.00 C ATOM 254 CZ TYR A 22 10.567 -4.003 -11.416 1.00 0.00 C ATOM 255 OH TYR A 22 10.563 -3.119 -12.471 1.00 0.00 O ATOM 0 H TYR A 22 7.988 -7.298 -8.639 1.00 0.00 H new ATOM 0 HA TYR A 22 10.571 -8.676 -9.097 1.00 0.00 H new ATOM 0 HB2 TYR A 22 10.070 -6.302 -7.277 1.00 0.00 H new ATOM 0 HB3 TYR A 22 11.611 -6.938 -7.816 1.00 0.00 H new ATOM 0 HD1 TYR A 22 11.515 -7.137 -10.652 1.00 0.00 H new ATOM 0 HD2 TYR A 22 9.640 -4.206 -8.190 1.00 0.00 H new ATOM 0 HE1 TYR A 22 11.508 -5.562 -12.535 1.00 0.00 H new ATOM 0 HE2 TYR A 22 9.629 -2.631 -10.073 1.00 0.00 H new ATOM 0 HH TYR A 22 10.154 -2.275 -12.189 1.00 0.00 H new ATOM 265 N GLY A 23 8.431 -9.116 -6.818 1.00 0.00 N ATOM 266 CA GLY A 23 8.108 -9.860 -5.614 1.00 0.00 C ATOM 267 C GLY A 23 6.623 -10.131 -5.481 1.00 0.00 C ATOM 268 O GLY A 23 5.942 -10.399 -6.471 1.00 0.00 O ATOM 0 H GLY A 23 7.624 -8.797 -7.354 1.00 0.00 H new ATOM 0 HA2 GLY A 23 8.648 -10.807 -5.620 1.00 0.00 H new ATOM 0 HA3 GLY A 23 8.452 -9.302 -4.743 1.00 0.00 H new ATOM 272 N LYS A 24 6.118 -10.064 -4.254 1.00 0.00 N ATOM 273 CA LYS A 24 4.704 -10.304 -3.993 1.00 0.00 C ATOM 274 C LYS A 24 4.127 -9.223 -3.085 1.00 0.00 C ATOM 275 O LYS A 24 4.867 -8.487 -2.433 1.00 0.00 O ATOM 276 CB LYS A 24 4.509 -11.680 -3.354 1.00 0.00 C ATOM 277 CG LYS A 24 4.931 -11.739 -1.896 1.00 0.00 C ATOM 278 CD LYS A 24 3.836 -11.225 -0.977 1.00 0.00 C ATOM 279 CE LYS A 24 3.986 -11.778 0.432 1.00 0.00 C ATOM 280 NZ LYS A 24 3.519 -13.189 0.527 1.00 0.00 N ATOM 0 H LYS A 24 6.668 -9.845 -3.423 1.00 0.00 H new ATOM 0 HA LYS A 24 4.174 -10.274 -4.945 1.00 0.00 H new ATOM 0 HB2 LYS A 24 3.459 -11.962 -3.431 1.00 0.00 H new ATOM 0 HB3 LYS A 24 5.079 -12.418 -3.919 1.00 0.00 H new ATOM 0 HG2 LYS A 24 5.178 -12.766 -1.629 1.00 0.00 H new ATOM 0 HG3 LYS A 24 5.835 -11.146 -1.754 1.00 0.00 H new ATOM 0 HD2 LYS A 24 3.866 -10.136 -0.947 1.00 0.00 H new ATOM 0 HD3 LYS A 24 2.862 -11.506 -1.377 1.00 0.00 H new ATOM 0 HE2 LYS A 24 5.031 -11.720 0.735 1.00 0.00 H new ATOM 0 HE3 LYS A 24 3.418 -11.160 1.127 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 3.526 -13.491 1.522 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 2.552 -13.261 0.150 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 4.152 -13.802 -0.025 1.00 0.00 H new ATOM 294 N ARG A 25 2.802 -9.135 -3.046 1.00 0.00 N ATOM 295 CA ARG A 25 2.126 -8.144 -2.216 1.00 0.00 C ATOM 296 C ARG A 25 1.270 -8.821 -1.150 1.00 0.00 C ATOM 297 O ARG A 25 0.778 -9.933 -1.346 1.00 0.00 O ATOM 298 CB ARG A 25 1.255 -7.232 -3.082 1.00 0.00 C ATOM 299 CG ARG A 25 0.561 -6.129 -2.299 1.00 0.00 C ATOM 300 CD ARG A 25 -0.674 -5.622 -3.026 1.00 0.00 C ATOM 301 NE ARG A 25 -1.454 -6.712 -3.606 1.00 0.00 N ATOM 302 CZ ARG A 25 -2.278 -6.558 -4.637 1.00 0.00 C ATOM 303 NH1 ARG A 25 -2.429 -5.365 -5.196 1.00 0.00 N ATOM 304 NH2 ARG A 25 -2.953 -7.598 -5.109 1.00 0.00 N ATOM 0 H ARG A 25 2.175 -9.737 -3.579 1.00 0.00 H new ATOM 0 HA ARG A 25 2.887 -7.543 -1.718 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.875 -6.781 -3.857 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.502 -7.836 -3.588 1.00 0.00 H new ATOM 0 HG2 ARG A 25 0.277 -6.503 -1.315 1.00 0.00 H new ATOM 0 HG3 ARG A 25 1.255 -5.304 -2.139 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -1.298 -5.059 -2.332 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -0.373 -4.932 -3.814 1.00 0.00 H new ATOM 0 HE ARG A 25 -1.361 -7.642 -3.197 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -1.912 -4.563 -4.835 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -3.062 -5.249 -5.987 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -2.840 -8.517 -4.680 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -3.585 -7.479 -5.900 1.00 0.00 H new ATOM 318 N THR A 26 1.095 -8.142 -0.020 1.00 0.00 N ATOM 319 CA THR A 26 0.300 -8.678 1.078 1.00 0.00 C ATOM 320 C THR A 26 -1.123 -8.131 1.044 1.00 0.00 C ATOM 321 O THR A 26 -1.375 -7.063 0.488 1.00 0.00 O ATOM 322 CB THR A 26 0.933 -8.347 2.443 1.00 0.00 C ATOM 323 OG1 THR A 26 1.636 -7.102 2.368 1.00 0.00 O ATOM 324 CG2 THR A 26 1.887 -9.449 2.878 1.00 0.00 C ATOM 0 H THR A 26 1.493 -7.220 0.158 1.00 0.00 H new ATOM 0 HA THR A 26 0.273 -9.760 0.951 1.00 0.00 H new ATOM 0 HB THR A 26 0.134 -8.268 3.180 1.00 0.00 H new ATOM 0 HG1 THR A 26 2.034 -6.898 3.240 1.00 0.00 H new ATOM 0 HG21 THR A 26 2.322 -9.193 3.844 1.00 0.00 H new ATOM 0 HG22 THR A 26 1.342 -10.389 2.963 1.00 0.00 H new ATOM 0 HG23 THR A 26 2.681 -9.555 2.139 1.00 0.00 H new ATOM 332 N GLY A 27 -2.051 -8.871 1.644 1.00 0.00 N ATOM 333 CA GLY A 27 -3.437 -8.443 1.671 1.00 0.00 C ATOM 334 C GLY A 27 -4.134 -8.648 0.341 1.00 0.00 C ATOM 335 O GLY A 27 -3.509 -8.551 -0.716 1.00 0.00 O ATOM 0 H GLY A 27 -1.867 -9.759 2.111 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -3.969 -8.995 2.445 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -3.483 -7.388 1.943 1.00 0.00 H new ATOM 339 N SER A 28 -5.430 -8.934 0.391 1.00 0.00 N ATOM 340 CA SER A 28 -6.211 -9.159 -0.819 1.00 0.00 C ATOM 341 C SER A 28 -7.437 -8.251 -0.851 1.00 0.00 C ATOM 342 O SER A 28 -8.421 -8.542 -1.533 1.00 0.00 O ATOM 343 CB SER A 28 -6.645 -10.624 -0.907 1.00 0.00 C ATOM 344 OG SER A 28 -7.368 -10.871 -2.101 1.00 0.00 O ATOM 0 H SER A 28 -5.962 -9.016 1.257 1.00 0.00 H new ATOM 0 HA SER A 28 -5.582 -8.922 -1.677 1.00 0.00 H new ATOM 0 HB2 SER A 28 -5.767 -11.269 -0.869 1.00 0.00 H new ATOM 0 HB3 SER A 28 -7.263 -10.876 -0.045 1.00 0.00 H new ATOM 0 HG SER A 28 -8.051 -10.178 -2.219 1.00 0.00 H new ATOM 350 N SER A 29 -7.370 -7.151 -0.109 1.00 0.00 N ATOM 351 CA SER A 29 -8.475 -6.201 -0.049 1.00 0.00 C ATOM 352 C SER A 29 -7.976 -4.773 -0.244 1.00 0.00 C ATOM 353 O SER A 29 -6.915 -4.400 0.257 1.00 0.00 O ATOM 354 CB SER A 29 -9.205 -6.320 1.291 1.00 0.00 C ATOM 355 OG SER A 29 -8.289 -6.511 2.355 1.00 0.00 O ATOM 0 H SER A 29 -6.562 -6.895 0.459 1.00 0.00 H new ATOM 0 HA SER A 29 -9.169 -6.438 -0.856 1.00 0.00 H new ATOM 0 HB2 SER A 29 -9.793 -5.420 1.470 1.00 0.00 H new ATOM 0 HB3 SER A 29 -9.905 -7.155 1.255 1.00 0.00 H new ATOM 0 HG SER A 29 -8.780 -6.582 3.200 1.00 0.00 H new ATOM 361 N PHE A 30 -8.748 -3.978 -0.977 1.00 0.00 N ATOM 362 CA PHE A 30 -8.385 -2.590 -1.240 1.00 0.00 C ATOM 363 C PHE A 30 -9.560 -1.658 -0.960 1.00 0.00 C ATOM 364 O PHE A 30 -10.522 -1.605 -1.727 1.00 0.00 O ATOM 365 CB PHE A 30 -7.926 -2.428 -2.691 1.00 0.00 C ATOM 366 CG PHE A 30 -7.255 -3.651 -3.248 1.00 0.00 C ATOM 367 CD1 PHE A 30 -5.991 -4.021 -2.818 1.00 0.00 C ATOM 368 CD2 PHE A 30 -7.889 -4.431 -4.201 1.00 0.00 C ATOM 369 CE1 PHE A 30 -5.372 -5.146 -3.329 1.00 0.00 C ATOM 370 CE2 PHE A 30 -7.275 -5.557 -4.716 1.00 0.00 C ATOM 371 CZ PHE A 30 -6.015 -5.916 -4.279 1.00 0.00 C ATOM 0 H PHE A 30 -9.629 -4.271 -1.400 1.00 0.00 H new ATOM 0 HA PHE A 30 -7.565 -2.322 -0.574 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -8.788 -2.182 -3.311 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -7.238 -1.585 -2.754 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -5.484 -3.423 -2.075 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -8.875 -4.156 -4.546 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -4.386 -5.423 -2.986 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -7.780 -6.156 -5.460 1.00 0.00 H new ATOM 0 HZ PHE A 30 -5.534 -6.796 -4.679 1.00 0.00 H new ATOM 381 N LEU A 31 -9.474 -0.924 0.144 1.00 0.00 N ATOM 382 CA LEU A 31 -10.530 0.007 0.528 1.00 0.00 C ATOM 383 C LEU A 31 -10.021 1.445 0.508 1.00 0.00 C ATOM 384 O LEU A 31 -8.821 1.688 0.380 1.00 0.00 O ATOM 385 CB LEU A 31 -11.060 -0.339 1.921 1.00 0.00 C ATOM 386 CG LEU A 31 -12.145 -1.415 1.977 1.00 0.00 C ATOM 387 CD1 LEU A 31 -12.415 -1.826 3.416 1.00 0.00 C ATOM 388 CD2 LEU A 31 -13.422 -0.921 1.313 1.00 0.00 C ATOM 0 H LEU A 31 -8.684 -0.955 0.789 1.00 0.00 H new ATOM 0 HA LEU A 31 -11.341 -0.082 -0.195 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -10.221 -0.664 2.537 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -11.454 0.570 2.374 1.00 0.00 H new ATOM 0 HG LEU A 31 -11.791 -2.289 1.431 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -13.190 -2.592 3.436 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -11.501 -2.222 3.859 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -12.748 -0.958 3.986 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -14.183 -1.700 1.362 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -13.780 -0.031 1.830 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -13.219 -0.678 0.270 1.00 0.00 H new ATOM 400 N HIS A 32 -10.942 2.395 0.637 1.00 0.00 N ATOM 401 CA HIS A 32 -10.587 3.809 0.637 1.00 0.00 C ATOM 402 C HIS A 32 -9.805 4.173 1.895 1.00 0.00 C ATOM 403 O HIS A 32 -10.319 4.852 2.783 1.00 0.00 O ATOM 404 CB HIS A 32 -11.845 4.673 0.536 1.00 0.00 C ATOM 405 CG HIS A 32 -12.362 4.818 -0.861 1.00 0.00 C ATOM 406 ND1 HIS A 32 -11.801 4.498 -2.051 1.00 0.00 N flip ATOM 407 CD2 HIS A 32 -13.600 5.350 -1.155 1.00 0.00 C flip ATOM 408 CE1 HIS A 32 -12.701 4.838 -3.031 1.00 0.00 C flip ATOM 409 NE2 HIS A 32 -13.779 5.349 -2.464 1.00 0.00 N flip ATOM 0 H HIS A 32 -11.940 2.211 0.743 1.00 0.00 H new ATOM 0 HA HIS A 32 -9.955 3.999 -0.230 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -12.626 4.238 1.160 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -11.629 5.662 0.939 1.00 0.00 H new ATOM 0 HD1 HIS A 32 -10.881 4.082 -2.193 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -14.312 5.711 -0.428 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -12.552 4.709 -4.093 1.00 0.00 H new ATOM 417 N GLY A 33 -8.558 3.716 1.964 1.00 0.00 N ATOM 418 CA GLY A 33 -7.725 4.003 3.117 1.00 0.00 C ATOM 419 C GLY A 33 -6.786 2.862 3.453 1.00 0.00 C ATOM 420 O GLY A 33 -5.769 3.061 4.118 1.00 0.00 O ATOM 0 H GLY A 33 -8.110 3.152 1.242 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -7.143 4.904 2.925 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -8.361 4.212 3.978 1.00 0.00 H new ATOM 424 N ASP A 34 -7.127 1.663 2.993 1.00 0.00 N ATOM 425 CA ASP A 34 -6.306 0.485 3.249 1.00 0.00 C ATOM 426 C ASP A 34 -4.842 0.761 2.922 1.00 0.00 C ATOM 427 O ASP A 34 -4.492 1.845 2.454 1.00 0.00 O ATOM 428 CB ASP A 34 -6.810 -0.702 2.426 1.00 0.00 C ATOM 429 CG ASP A 34 -6.277 -2.027 2.935 1.00 0.00 C ATOM 430 OD1 ASP A 34 -6.074 -2.153 4.160 1.00 0.00 O ATOM 431 OD2 ASP A 34 -6.064 -2.938 2.108 1.00 0.00 O ATOM 0 H ASP A 34 -7.966 1.481 2.441 1.00 0.00 H new ATOM 0 HA ASP A 34 -6.383 0.242 4.309 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -7.900 -0.719 2.448 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -6.514 -0.570 1.385 1.00 0.00 H new ATOM 436 N THR A 35 -3.988 -0.227 3.173 1.00 0.00 N ATOM 437 CA THR A 35 -2.562 -0.090 2.908 1.00 0.00 C ATOM 438 C THR A 35 -1.969 -1.399 2.401 1.00 0.00 C ATOM 439 O THR A 35 -2.150 -2.453 3.012 1.00 0.00 O ATOM 440 CB THR A 35 -1.796 0.353 4.169 1.00 0.00 C ATOM 441 OG1 THR A 35 -2.359 -0.272 5.328 1.00 0.00 O ATOM 442 CG2 THR A 35 -1.843 1.865 4.328 1.00 0.00 C ATOM 0 H THR A 35 -4.260 -1.131 3.560 1.00 0.00 H new ATOM 0 HA THR A 35 -2.456 0.676 2.140 1.00 0.00 H new ATOM 0 HB THR A 35 -0.755 0.048 4.061 1.00 0.00 H new ATOM 0 HG1 THR A 35 -1.866 0.013 6.125 1.00 0.00 H new ATOM 0 HG21 THR A 35 -1.295 2.154 5.225 1.00 0.00 H new ATOM 0 HG22 THR A 35 -1.388 2.337 3.457 1.00 0.00 H new ATOM 0 HG23 THR A 35 -2.880 2.190 4.416 1.00 0.00 H new ATOM 450 N LEU A 36 -1.259 -1.327 1.280 1.00 0.00 N ATOM 451 CA LEU A 36 -0.637 -2.508 0.690 1.00 0.00 C ATOM 452 C LEU A 36 0.883 -2.419 0.769 1.00 0.00 C ATOM 453 O LEU A 36 1.498 -1.539 0.165 1.00 0.00 O ATOM 454 CB LEU A 36 -1.076 -2.665 -0.767 1.00 0.00 C ATOM 455 CG LEU A 36 -2.584 -2.668 -1.017 1.00 0.00 C ATOM 456 CD1 LEU A 36 -2.881 -2.449 -2.492 1.00 0.00 C ATOM 457 CD2 LEU A 36 -3.202 -3.972 -0.535 1.00 0.00 C ATOM 0 H LEU A 36 -1.100 -0.463 0.761 1.00 0.00 H new ATOM 0 HA LEU A 36 -0.961 -3.381 1.256 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -0.633 -1.856 -1.348 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -0.662 -3.597 -1.152 1.00 0.00 H new ATOM 0 HG LEU A 36 -3.028 -1.848 -0.452 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -3.959 -2.454 -2.651 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -2.473 -1.489 -2.807 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -2.424 -3.247 -3.077 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -4.276 -3.956 -0.721 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -2.753 -4.808 -1.072 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -3.021 -4.088 0.534 1.00 0.00 H new ATOM 469 N THR A 37 1.487 -3.339 1.516 1.00 0.00 N ATOM 470 CA THR A 37 2.935 -3.366 1.673 1.00 0.00 C ATOM 471 C THR A 37 3.572 -4.377 0.727 1.00 0.00 C ATOM 472 O THR A 37 3.014 -5.446 0.477 1.00 0.00 O ATOM 473 CB THR A 37 3.337 -3.710 3.120 1.00 0.00 C ATOM 474 OG1 THR A 37 2.799 -2.737 4.022 1.00 0.00 O ATOM 475 CG2 THR A 37 4.851 -3.759 3.263 1.00 0.00 C ATOM 0 H THR A 37 0.994 -4.075 2.022 1.00 0.00 H new ATOM 0 HA THR A 37 3.298 -2.367 1.431 1.00 0.00 H new ATOM 0 HB THR A 37 2.933 -4.693 3.363 1.00 0.00 H new ATOM 0 HG1 THR A 37 3.057 -2.964 4.940 1.00 0.00 H new ATOM 0 HG21 THR A 37 5.111 -4.004 4.293 1.00 0.00 H new ATOM 0 HG22 THR A 37 5.255 -4.520 2.596 1.00 0.00 H new ATOM 0 HG23 THR A 37 5.273 -2.788 3.003 1.00 0.00 H new ATOM 483 N PHE A 38 4.744 -4.033 0.202 1.00 0.00 N ATOM 484 CA PHE A 38 5.457 -4.912 -0.718 1.00 0.00 C ATOM 485 C PHE A 38 6.844 -5.251 -0.181 1.00 0.00 C ATOM 486 O PHE A 38 7.301 -4.666 0.800 1.00 0.00 O ATOM 487 CB PHE A 38 5.577 -4.255 -2.094 1.00 0.00 C ATOM 488 CG PHE A 38 4.277 -3.707 -2.613 1.00 0.00 C ATOM 489 CD1 PHE A 38 3.704 -2.585 -2.036 1.00 0.00 C ATOM 490 CD2 PHE A 38 3.630 -4.314 -3.677 1.00 0.00 C ATOM 491 CE1 PHE A 38 2.508 -2.080 -2.511 1.00 0.00 C ATOM 492 CE2 PHE A 38 2.434 -3.813 -4.156 1.00 0.00 C ATOM 493 CZ PHE A 38 1.873 -2.694 -3.572 1.00 0.00 C ATOM 0 H PHE A 38 5.220 -3.152 0.398 1.00 0.00 H new ATOM 0 HA PHE A 38 4.888 -5.837 -0.813 1.00 0.00 H new ATOM 0 HB2 PHE A 38 6.307 -3.447 -2.040 1.00 0.00 H new ATOM 0 HB3 PHE A 38 5.963 -4.986 -2.804 1.00 0.00 H new ATOM 0 HD1 PHE A 38 4.197 -2.100 -1.206 1.00 0.00 H new ATOM 0 HD2 PHE A 38 4.065 -5.189 -4.138 1.00 0.00 H new ATOM 0 HE1 PHE A 38 2.071 -1.206 -2.052 1.00 0.00 H new ATOM 0 HE2 PHE A 38 1.939 -4.296 -4.986 1.00 0.00 H new ATOM 0 HZ PHE A 38 0.939 -2.300 -3.945 1.00 0.00 H new ATOM 503 N GLU A 39 7.509 -6.200 -0.832 1.00 0.00 N ATOM 504 CA GLU A 39 8.843 -6.618 -0.419 1.00 0.00 C ATOM 505 C GLU A 39 9.546 -7.378 -1.540 1.00 0.00 C ATOM 506 O GLU A 39 8.911 -7.832 -2.492 1.00 0.00 O ATOM 507 CB GLU A 39 8.763 -7.494 0.833 1.00 0.00 C ATOM 508 CG GLU A 39 10.030 -8.289 1.102 1.00 0.00 C ATOM 509 CD GLU A 39 9.966 -9.064 2.403 1.00 0.00 C ATOM 510 OE1 GLU A 39 8.844 -9.314 2.892 1.00 0.00 O ATOM 511 OE2 GLU A 39 11.039 -9.422 2.933 1.00 0.00 O ATOM 0 H GLU A 39 7.146 -6.694 -1.647 1.00 0.00 H new ATOM 0 HA GLU A 39 9.422 -5.723 -0.191 1.00 0.00 H new ATOM 0 HB2 GLU A 39 8.551 -6.862 1.695 1.00 0.00 H new ATOM 0 HB3 GLU A 39 7.926 -8.184 0.730 1.00 0.00 H new ATOM 0 HG2 GLU A 39 10.201 -8.982 0.278 1.00 0.00 H new ATOM 0 HG3 GLU A 39 10.882 -7.610 1.129 1.00 0.00 H new ATOM 518 N CYS A 40 10.863 -7.512 -1.421 1.00 0.00 N ATOM 519 CA CYS A 40 11.655 -8.216 -2.423 1.00 0.00 C ATOM 520 C CYS A 40 12.740 -9.062 -1.763 1.00 0.00 C ATOM 521 O CYS A 40 13.107 -8.853 -0.607 1.00 0.00 O ATOM 522 CB CYS A 40 12.290 -7.218 -3.394 1.00 0.00 C ATOM 523 SG CYS A 40 11.258 -6.834 -4.845 1.00 0.00 S ATOM 0 H CYS A 40 11.405 -7.142 -0.640 1.00 0.00 H new ATOM 0 HA CYS A 40 10.990 -8.879 -2.977 1.00 0.00 H new ATOM 0 HB2 CYS A 40 12.505 -6.293 -2.859 1.00 0.00 H new ATOM 0 HB3 CYS A 40 13.245 -7.617 -3.736 1.00 0.00 H new ATOM 528 N PRO A 41 13.266 -10.040 -2.515 1.00 0.00 N ATOM 529 CA PRO A 41 14.317 -10.936 -2.024 1.00 0.00 C ATOM 530 C PRO A 41 15.652 -10.221 -1.846 1.00 0.00 C ATOM 531 O PRO A 41 15.851 -9.121 -2.359 1.00 0.00 O ATOM 532 CB PRO A 41 14.421 -11.996 -3.124 1.00 0.00 C ATOM 533 CG PRO A 41 13.934 -11.313 -4.355 1.00 0.00 C ATOM 534 CD PRO A 41 12.876 -10.346 -3.901 1.00 0.00 C ATOM 0 HA PRO A 41 14.079 -11.343 -1.041 1.00 0.00 H new ATOM 0 HB2 PRO A 41 15.447 -12.343 -3.244 1.00 0.00 H new ATOM 0 HB3 PRO A 41 13.814 -12.870 -2.890 1.00 0.00 H new ATOM 0 HG2 PRO A 41 14.748 -10.792 -4.860 1.00 0.00 H new ATOM 0 HG3 PRO A 41 13.526 -12.032 -5.065 1.00 0.00 H new ATOM 0 HD2 PRO A 41 12.858 -9.450 -4.521 1.00 0.00 H new ATOM 0 HD3 PRO A 41 11.881 -10.787 -3.950 1.00 0.00 H new ATOM 542 N ALA A 42 16.564 -10.854 -1.115 1.00 0.00 N ATOM 543 CA ALA A 42 17.881 -10.280 -0.871 1.00 0.00 C ATOM 544 C ALA A 42 18.570 -9.910 -2.181 1.00 0.00 C ATOM 545 O ALA A 42 19.516 -9.123 -2.195 1.00 0.00 O ATOM 546 CB ALA A 42 18.742 -11.250 -0.076 1.00 0.00 C ATOM 0 H ALA A 42 16.414 -11.765 -0.681 1.00 0.00 H new ATOM 0 HA ALA A 42 17.749 -9.368 -0.289 1.00 0.00 H new ATOM 0 HB1 ALA A 42 19.723 -10.807 0.098 1.00 0.00 H new ATOM 0 HB2 ALA A 42 18.264 -11.461 0.881 1.00 0.00 H new ATOM 0 HB3 ALA A 42 18.857 -12.178 -0.637 1.00 0.00 H new ATOM 552 N ALA A 43 18.089 -10.483 -3.279 1.00 0.00 N ATOM 553 CA ALA A 43 18.658 -10.212 -4.594 1.00 0.00 C ATOM 554 C ALA A 43 18.382 -8.776 -5.026 1.00 0.00 C ATOM 555 O ALA A 43 18.915 -8.307 -6.032 1.00 0.00 O ATOM 556 CB ALA A 43 18.105 -11.190 -5.620 1.00 0.00 C ATOM 0 H ALA A 43 17.307 -11.138 -3.284 1.00 0.00 H new ATOM 0 HA ALA A 43 19.738 -10.343 -4.529 1.00 0.00 H new ATOM 0 HB1 ALA A 43 18.538 -10.976 -6.597 1.00 0.00 H new ATOM 0 HB2 ALA A 43 18.359 -12.208 -5.326 1.00 0.00 H new ATOM 0 HB3 ALA A 43 17.021 -11.087 -5.673 1.00 0.00 H new ATOM 562 N PHE A 44 17.546 -8.083 -4.260 1.00 0.00 N ATOM 563 CA PHE A 44 17.198 -6.700 -4.565 1.00 0.00 C ATOM 564 C PHE A 44 16.844 -5.935 -3.294 1.00 0.00 C ATOM 565 O PHE A 44 16.767 -6.514 -2.210 1.00 0.00 O ATOM 566 CB PHE A 44 16.024 -6.652 -5.546 1.00 0.00 C ATOM 567 CG PHE A 44 16.077 -7.723 -6.598 1.00 0.00 C ATOM 568 CD1 PHE A 44 16.970 -7.632 -7.653 1.00 0.00 C ATOM 569 CD2 PHE A 44 15.234 -8.820 -6.531 1.00 0.00 C ATOM 570 CE1 PHE A 44 17.022 -8.616 -8.623 1.00 0.00 C ATOM 571 CE2 PHE A 44 15.282 -9.807 -7.498 1.00 0.00 C ATOM 572 CZ PHE A 44 16.176 -9.704 -8.545 1.00 0.00 C ATOM 0 H PHE A 44 17.097 -8.456 -3.424 1.00 0.00 H new ATOM 0 HA PHE A 44 18.066 -6.226 -5.023 1.00 0.00 H new ATOM 0 HB2 PHE A 44 15.092 -6.747 -4.989 1.00 0.00 H new ATOM 0 HB3 PHE A 44 16.007 -5.677 -6.032 1.00 0.00 H new ATOM 0 HD1 PHE A 44 17.634 -6.782 -7.719 1.00 0.00 H new ATOM 0 HD2 PHE A 44 14.532 -8.905 -5.715 1.00 0.00 H new ATOM 0 HE1 PHE A 44 17.723 -8.534 -9.440 1.00 0.00 H new ATOM 0 HE2 PHE A 44 14.620 -10.658 -7.434 1.00 0.00 H new ATOM 0 HZ PHE A 44 16.213 -10.474 -9.302 1.00 0.00 H new ATOM 582 N GLU A 45 16.631 -4.630 -3.435 1.00 0.00 N ATOM 583 CA GLU A 45 16.288 -3.786 -2.297 1.00 0.00 C ATOM 584 C GLU A 45 14.997 -3.016 -2.561 1.00 0.00 C ATOM 585 O GLU A 45 14.470 -3.028 -3.674 1.00 0.00 O ATOM 586 CB GLU A 45 17.425 -2.807 -1.998 1.00 0.00 C ATOM 587 CG GLU A 45 17.525 -2.419 -0.532 1.00 0.00 C ATOM 588 CD GLU A 45 17.362 -3.606 0.398 1.00 0.00 C ATOM 589 OE1 GLU A 45 17.914 -4.683 0.087 1.00 0.00 O ATOM 590 OE2 GLU A 45 16.682 -3.459 1.435 1.00 0.00 O ATOM 0 H GLU A 45 16.690 -4.135 -4.325 1.00 0.00 H new ATOM 0 HA GLU A 45 16.137 -4.431 -1.432 1.00 0.00 H new ATOM 0 HB2 GLU A 45 18.369 -3.253 -2.312 1.00 0.00 H new ATOM 0 HB3 GLU A 45 17.284 -1.906 -2.595 1.00 0.00 H new ATOM 0 HG2 GLU A 45 18.491 -1.949 -0.349 1.00 0.00 H new ATOM 0 HG3 GLU A 45 16.761 -1.676 -0.304 1.00 0.00 H new ATOM 597 N LEU A 46 14.492 -2.348 -1.530 1.00 0.00 N ATOM 598 CA LEU A 46 13.262 -1.572 -1.649 1.00 0.00 C ATOM 599 C LEU A 46 13.560 -0.143 -2.093 1.00 0.00 C ATOM 600 O LEU A 46 14.293 0.586 -1.424 1.00 0.00 O ATOM 601 CB LEU A 46 12.514 -1.558 -0.315 1.00 0.00 C ATOM 602 CG LEU A 46 10.992 -1.431 -0.400 1.00 0.00 C ATOM 603 CD1 LEU A 46 10.358 -2.787 -0.670 1.00 0.00 C ATOM 604 CD2 LEU A 46 10.435 -0.824 0.879 1.00 0.00 C ATOM 0 H LEU A 46 14.915 -2.328 -0.602 1.00 0.00 H new ATOM 0 HA LEU A 46 12.635 -2.044 -2.405 1.00 0.00 H new ATOM 0 HB2 LEU A 46 12.753 -2.476 0.222 1.00 0.00 H new ATOM 0 HB3 LEU A 46 12.895 -0.730 0.284 1.00 0.00 H new ATOM 0 HG LEU A 46 10.747 -0.767 -1.229 1.00 0.00 H new ATOM 0 HD11 LEU A 46 9.275 -2.677 -0.727 1.00 0.00 H new ATOM 0 HD12 LEU A 46 10.733 -3.183 -1.614 1.00 0.00 H new ATOM 0 HD13 LEU A 46 10.611 -3.474 0.137 1.00 0.00 H new ATOM 0 HD21 LEU A 46 9.351 -0.741 0.800 1.00 0.00 H new ATOM 0 HD22 LEU A 46 10.690 -1.462 1.725 1.00 0.00 H new ATOM 0 HD23 LEU A 46 10.865 0.167 1.029 1.00 0.00 H new ATOM 616 N VAL A 47 12.985 0.251 -3.224 1.00 0.00 N ATOM 617 CA VAL A 47 13.186 1.594 -3.756 1.00 0.00 C ATOM 618 C VAL A 47 11.854 2.299 -3.987 1.00 0.00 C ATOM 619 O VAL A 47 11.361 2.365 -5.112 1.00 0.00 O ATOM 620 CB VAL A 47 13.973 1.562 -5.079 1.00 0.00 C ATOM 621 CG1 VAL A 47 14.375 2.968 -5.496 1.00 0.00 C ATOM 622 CG2 VAL A 47 15.196 0.666 -4.950 1.00 0.00 C ATOM 0 H VAL A 47 12.376 -0.340 -3.790 1.00 0.00 H new ATOM 0 HA VAL A 47 13.762 2.145 -3.013 1.00 0.00 H new ATOM 0 HB VAL A 47 13.328 1.149 -5.855 1.00 0.00 H new ATOM 0 HG11 VAL A 47 14.930 2.925 -6.433 1.00 0.00 H new ATOM 0 HG12 VAL A 47 13.481 3.577 -5.632 1.00 0.00 H new ATOM 0 HG13 VAL A 47 15.002 3.412 -4.723 1.00 0.00 H new ATOM 0 HG21 VAL A 47 15.740 0.655 -5.894 1.00 0.00 H new ATOM 0 HG22 VAL A 47 15.845 1.047 -4.161 1.00 0.00 H new ATOM 0 HG23 VAL A 47 14.880 -0.347 -4.702 1.00 0.00 H new ATOM 632 N GLY A 48 11.276 2.826 -2.912 1.00 0.00 N ATOM 633 CA GLY A 48 10.005 3.520 -3.018 1.00 0.00 C ATOM 634 C GLY A 48 9.197 3.449 -1.738 1.00 0.00 C ATOM 635 O GLY A 48 9.739 3.167 -0.670 1.00 0.00 O ATOM 0 H GLY A 48 11.665 2.785 -1.970 1.00 0.00 H new ATOM 0 HA2 GLY A 48 10.185 4.564 -3.273 1.00 0.00 H new ATOM 0 HA3 GLY A 48 9.426 3.088 -3.834 1.00 0.00 H new ATOM 639 N GLU A 49 7.897 3.707 -1.845 1.00 0.00 N ATOM 640 CA GLU A 49 7.014 3.673 -0.685 1.00 0.00 C ATOM 641 C GLU A 49 6.642 2.238 -0.327 1.00 0.00 C ATOM 642 O GLU A 49 5.710 1.667 -0.894 1.00 0.00 O ATOM 643 CB GLU A 49 5.748 4.488 -0.957 1.00 0.00 C ATOM 644 CG GLU A 49 6.012 5.807 -1.664 1.00 0.00 C ATOM 645 CD GLU A 49 6.358 6.926 -0.702 1.00 0.00 C ATOM 646 OE1 GLU A 49 7.512 6.967 -0.228 1.00 0.00 O ATOM 647 OE2 GLU A 49 5.472 7.761 -0.422 1.00 0.00 O ATOM 0 H GLU A 49 7.433 3.942 -2.722 1.00 0.00 H new ATOM 0 HA GLU A 49 7.546 4.113 0.159 1.00 0.00 H new ATOM 0 HB2 GLU A 49 5.065 3.892 -1.562 1.00 0.00 H new ATOM 0 HB3 GLU A 49 5.244 4.687 -0.011 1.00 0.00 H new ATOM 0 HG2 GLU A 49 6.829 5.677 -2.373 1.00 0.00 H new ATOM 0 HG3 GLU A 49 5.131 6.088 -2.241 1.00 0.00 H new ATOM 654 N ARG A 50 7.377 1.660 0.617 1.00 0.00 N ATOM 655 CA ARG A 50 7.126 0.291 1.051 1.00 0.00 C ATOM 656 C ARG A 50 5.628 0.011 1.127 1.00 0.00 C ATOM 657 O ARG A 50 5.180 -1.107 0.869 1.00 0.00 O ATOM 658 CB ARG A 50 7.773 0.038 2.414 1.00 0.00 C ATOM 659 CG ARG A 50 7.156 0.850 3.541 1.00 0.00 C ATOM 660 CD ARG A 50 7.483 2.329 3.406 1.00 0.00 C ATOM 661 NE ARG A 50 7.174 3.071 4.625 1.00 0.00 N ATOM 662 CZ ARG A 50 7.831 2.913 5.769 1.00 0.00 C ATOM 663 NH1 ARG A 50 8.829 2.044 5.849 1.00 0.00 N ATOM 664 NH2 ARG A 50 7.491 3.625 6.835 1.00 0.00 N ATOM 0 H ARG A 50 8.152 2.119 1.096 1.00 0.00 H new ATOM 0 HA ARG A 50 7.568 -0.383 0.317 1.00 0.00 H new ATOM 0 HB2 ARG A 50 7.691 -1.022 2.654 1.00 0.00 H new ATOM 0 HB3 ARG A 50 8.836 0.269 2.351 1.00 0.00 H new ATOM 0 HG2 ARG A 50 6.075 0.714 3.539 1.00 0.00 H new ATOM 0 HG3 ARG A 50 7.522 0.481 4.499 1.00 0.00 H new ATOM 0 HD2 ARG A 50 8.540 2.446 3.168 1.00 0.00 H new ATOM 0 HD3 ARG A 50 6.920 2.750 2.573 1.00 0.00 H new ATOM 0 HE ARG A 50 6.412 3.748 4.597 1.00 0.00 H new ATOM 0 HH11 ARG A 50 9.094 1.495 5.031 1.00 0.00 H new ATOM 0 HH12 ARG A 50 9.332 1.924 6.728 1.00 0.00 H new ATOM 0 HH21 ARG A 50 6.724 4.295 6.777 1.00 0.00 H new ATOM 0 HH22 ARG A 50 7.996 3.502 7.712 1.00 0.00 H new ATOM 678 N VAL A 51 4.857 1.034 1.484 1.00 0.00 N ATOM 679 CA VAL A 51 3.410 0.898 1.594 1.00 0.00 C ATOM 680 C VAL A 51 2.700 2.142 1.070 1.00 0.00 C ATOM 681 O VAL A 51 3.227 3.252 1.156 1.00 0.00 O ATOM 682 CB VAL A 51 2.978 0.650 3.051 1.00 0.00 C ATOM 683 CG1 VAL A 51 3.700 1.603 3.992 1.00 0.00 C ATOM 684 CG2 VAL A 51 1.470 0.790 3.191 1.00 0.00 C ATOM 0 H VAL A 51 5.211 1.966 1.702 1.00 0.00 H new ATOM 0 HA VAL A 51 3.126 0.038 0.988 1.00 0.00 H new ATOM 0 HB VAL A 51 3.252 -0.369 3.324 1.00 0.00 H new ATOM 0 HG11 VAL A 51 3.382 1.413 5.017 1.00 0.00 H new ATOM 0 HG12 VAL A 51 4.776 1.448 3.911 1.00 0.00 H new ATOM 0 HG13 VAL A 51 3.460 2.632 3.723 1.00 0.00 H new ATOM 0 HG21 VAL A 51 1.183 0.611 4.227 1.00 0.00 H new ATOM 0 HG22 VAL A 51 1.169 1.796 2.899 1.00 0.00 H new ATOM 0 HG23 VAL A 51 0.976 0.063 2.547 1.00 0.00 H new ATOM 694 N ILE A 52 1.503 1.949 0.527 1.00 0.00 N ATOM 695 CA ILE A 52 0.720 3.055 -0.009 1.00 0.00 C ATOM 696 C ILE A 52 -0.661 3.115 0.635 1.00 0.00 C ATOM 697 O ILE A 52 -1.045 2.222 1.391 1.00 0.00 O ATOM 698 CB ILE A 52 0.558 2.942 -1.536 1.00 0.00 C ATOM 699 CG1 ILE A 52 0.109 1.530 -1.920 1.00 0.00 C ATOM 700 CG2 ILE A 52 1.861 3.298 -2.235 1.00 0.00 C ATOM 701 CD1 ILE A 52 -0.303 1.400 -3.370 1.00 0.00 C ATOM 0 H ILE A 52 1.054 1.037 0.447 1.00 0.00 H new ATOM 0 HA ILE A 52 1.266 3.969 0.223 1.00 0.00 H new ATOM 0 HB ILE A 52 -0.208 3.647 -1.858 1.00 0.00 H new ATOM 0 HG12 ILE A 52 0.921 0.832 -1.717 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -0.728 1.238 -1.285 1.00 0.00 H new ATOM 0 HG21 ILE A 52 1.730 3.213 -3.314 1.00 0.00 H new ATOM 0 HG22 ILE A 52 2.142 4.321 -1.983 1.00 0.00 H new ATOM 0 HG23 ILE A 52 2.646 2.616 -1.910 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -0.609 0.373 -3.571 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -1.136 2.073 -3.573 1.00 0.00 H new ATOM 0 HD13 ILE A 52 0.539 1.660 -4.012 1.00 0.00 H new ATOM 713 N THR A 53 -1.406 4.173 0.328 1.00 0.00 N ATOM 714 CA THR A 53 -2.745 4.349 0.876 1.00 0.00 C ATOM 715 C THR A 53 -3.713 4.850 -0.190 1.00 0.00 C ATOM 716 O THR A 53 -3.438 5.830 -0.882 1.00 0.00 O ATOM 717 CB THR A 53 -2.743 5.338 2.057 1.00 0.00 C ATOM 718 OG1 THR A 53 -1.658 5.041 2.943 1.00 0.00 O ATOM 719 CG2 THR A 53 -4.058 5.274 2.818 1.00 0.00 C ATOM 0 H THR A 53 -1.104 4.920 -0.297 1.00 0.00 H new ATOM 0 HA THR A 53 -3.073 3.372 1.231 1.00 0.00 H new ATOM 0 HB THR A 53 -2.621 6.345 1.659 1.00 0.00 H new ATOM 0 HG1 THR A 53 -1.663 5.675 3.690 1.00 0.00 H new ATOM 0 HG21 THR A 53 -4.033 5.981 3.647 1.00 0.00 H new ATOM 0 HG22 THR A 53 -4.879 5.529 2.148 1.00 0.00 H new ATOM 0 HG23 THR A 53 -4.206 4.266 3.205 1.00 0.00 H new ATOM 727 N CYS A 54 -4.849 4.172 -0.316 1.00 0.00 N ATOM 728 CA CYS A 54 -5.859 4.547 -1.297 1.00 0.00 C ATOM 729 C CYS A 54 -6.661 5.754 -0.818 1.00 0.00 C ATOM 730 O CYS A 54 -6.709 6.043 0.377 1.00 0.00 O ATOM 731 CB CYS A 54 -6.799 3.371 -1.568 1.00 0.00 C ATOM 732 SG CYS A 54 -8.062 3.705 -2.839 1.00 0.00 S ATOM 0 H CYS A 54 -5.093 3.359 0.250 1.00 0.00 H new ATOM 0 HA CYS A 54 -5.349 4.816 -2.222 1.00 0.00 H new ATOM 0 HB2 CYS A 54 -6.206 2.510 -1.877 1.00 0.00 H new ATOM 0 HB3 CYS A 54 -7.298 3.097 -0.638 1.00 0.00 H new ATOM 737 N GLN A 55 -7.288 6.452 -1.759 1.00 0.00 N ATOM 738 CA GLN A 55 -8.087 7.628 -1.432 1.00 0.00 C ATOM 739 C GLN A 55 -9.549 7.414 -1.810 1.00 0.00 C ATOM 740 O GLN A 55 -9.934 6.330 -2.248 1.00 0.00 O ATOM 741 CB GLN A 55 -7.537 8.860 -2.151 1.00 0.00 C ATOM 742 CG GLN A 55 -6.073 9.137 -1.851 1.00 0.00 C ATOM 743 CD GLN A 55 -5.884 10.037 -0.645 1.00 0.00 C ATOM 744 OE1 GLN A 55 -6.413 9.768 0.434 1.00 0.00 O ATOM 745 NE2 GLN A 55 -5.126 11.113 -0.822 1.00 0.00 N ATOM 0 H GLN A 55 -7.259 6.224 -2.753 1.00 0.00 H new ATOM 0 HA GLN A 55 -8.029 7.789 -0.355 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -7.660 8.728 -3.226 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -8.128 9.730 -1.867 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -5.556 8.193 -1.679 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -5.609 9.600 -2.722 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -4.707 11.297 -1.734 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -4.963 11.755 -0.046 1.00 0.00 H new ATOM 754 N GLN A 56 -10.358 8.455 -1.638 1.00 0.00 N ATOM 755 CA GLN A 56 -11.778 8.379 -1.961 1.00 0.00 C ATOM 756 C GLN A 56 -11.994 8.382 -3.471 1.00 0.00 C ATOM 757 O GLN A 56 -13.065 8.020 -3.955 1.00 0.00 O ATOM 758 CB GLN A 56 -12.530 9.550 -1.325 1.00 0.00 C ATOM 759 CG GLN A 56 -12.401 10.850 -2.101 1.00 0.00 C ATOM 760 CD GLN A 56 -13.343 11.926 -1.598 1.00 0.00 C ATOM 761 OE1 GLN A 56 -14.147 11.691 -0.695 1.00 0.00 O ATOM 762 NE2 GLN A 56 -13.249 13.115 -2.181 1.00 0.00 N ATOM 0 H GLN A 56 -10.055 9.360 -1.277 1.00 0.00 H new ATOM 0 HA GLN A 56 -12.167 7.444 -1.558 1.00 0.00 H new ATOM 0 HB2 GLN A 56 -13.585 9.290 -1.241 1.00 0.00 H new ATOM 0 HB3 GLN A 56 -12.157 9.703 -0.312 1.00 0.00 H new ATOM 0 HG2 GLN A 56 -11.374 11.210 -2.032 1.00 0.00 H new ATOM 0 HG3 GLN A 56 -12.602 10.661 -3.155 1.00 0.00 H new ATOM 0 HE21 GLN A 56 -12.568 13.266 -2.926 1.00 0.00 H new ATOM 0 HE22 GLN A 56 -13.857 13.878 -1.884 1.00 0.00 H new ATOM 771 N ASN A 57 -10.968 8.792 -4.210 1.00 0.00 N ATOM 772 CA ASN A 57 -11.046 8.843 -5.665 1.00 0.00 C ATOM 773 C ASN A 57 -10.178 7.758 -6.295 1.00 0.00 C ATOM 774 O ASN A 57 -9.463 8.006 -7.265 1.00 0.00 O ATOM 775 CB ASN A 57 -10.611 10.219 -6.173 1.00 0.00 C ATOM 776 CG ASN A 57 -11.656 11.287 -5.917 1.00 0.00 C ATOM 777 OD1 ASN A 57 -11.500 12.124 -5.028 1.00 0.00 O ATOM 778 ND2 ASN A 57 -12.730 11.262 -6.698 1.00 0.00 N ATOM 0 H ASN A 57 -10.073 9.094 -3.825 1.00 0.00 H new ATOM 0 HA ASN A 57 -12.082 8.668 -5.954 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -9.678 10.504 -5.687 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -10.409 10.161 -7.243 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -13.468 11.955 -6.573 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -12.817 10.549 -7.423 1.00 0.00 H new ATOM 785 N ASN A 58 -10.247 6.554 -5.735 1.00 0.00 N ATOM 786 CA ASN A 58 -9.467 5.430 -6.241 1.00 0.00 C ATOM 787 C ASN A 58 -8.085 5.889 -6.697 1.00 0.00 C ATOM 788 O ASN A 58 -7.600 5.475 -7.750 1.00 0.00 O ATOM 789 CB ASN A 58 -10.201 4.755 -7.402 1.00 0.00 C ATOM 790 CG ASN A 58 -11.651 4.455 -7.072 1.00 0.00 C ATOM 791 OD1 ASN A 58 -11.950 3.812 -6.066 1.00 0.00 O ATOM 792 ND2 ASN A 58 -12.559 4.921 -7.922 1.00 0.00 N ATOM 0 H ASN A 58 -10.835 6.332 -4.931 1.00 0.00 H new ATOM 0 HA ASN A 58 -9.343 4.711 -5.431 1.00 0.00 H new ATOM 0 HB2 ASN A 58 -10.157 5.399 -8.280 1.00 0.00 H new ATOM 0 HB3 ASN A 58 -9.691 3.827 -7.661 1.00 0.00 H new ATOM 0 HD21 ASN A 58 -13.550 4.751 -7.753 1.00 0.00 H new ATOM 0 HD22 ASN A 58 -12.265 5.449 -8.743 1.00 0.00 H new ATOM 799 N GLN A 59 -7.457 6.744 -5.897 1.00 0.00 N ATOM 800 CA GLN A 59 -6.131 7.258 -6.218 1.00 0.00 C ATOM 801 C GLN A 59 -5.182 7.094 -5.036 1.00 0.00 C ATOM 802 O GLN A 59 -5.350 7.737 -3.999 1.00 0.00 O ATOM 803 CB GLN A 59 -6.216 8.732 -6.619 1.00 0.00 C ATOM 804 CG GLN A 59 -6.552 8.945 -8.086 1.00 0.00 C ATOM 805 CD GLN A 59 -5.700 8.096 -9.009 1.00 0.00 C ATOM 806 OE1 GLN A 59 -6.138 7.051 -9.491 1.00 0.00 O ATOM 807 NE2 GLN A 59 -4.475 8.543 -9.262 1.00 0.00 N ATOM 0 H GLN A 59 -7.845 7.096 -5.022 1.00 0.00 H new ATOM 0 HA GLN A 59 -5.739 6.682 -7.057 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -6.972 9.223 -6.007 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -5.264 9.215 -6.399 1.00 0.00 H new ATOM 0 HG2 GLN A 59 -7.604 8.712 -8.252 1.00 0.00 H new ATOM 0 HG3 GLN A 59 -6.416 9.997 -8.337 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -4.153 9.414 -8.841 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -3.856 8.015 -9.877 1.00 0.00 H new ATOM 816 N TRP A 60 -4.187 6.231 -5.198 1.00 0.00 N ATOM 817 CA TRP A 60 -3.211 5.982 -4.143 1.00 0.00 C ATOM 818 C TRP A 60 -2.272 7.172 -3.979 1.00 0.00 C ATOM 819 O TRP A 60 -1.612 7.590 -4.930 1.00 0.00 O ATOM 820 CB TRP A 60 -2.405 4.720 -4.453 1.00 0.00 C ATOM 821 CG TRP A 60 -3.240 3.476 -4.492 1.00 0.00 C ATOM 822 CD1 TRP A 60 -3.983 3.021 -5.544 1.00 0.00 C ATOM 823 CD2 TRP A 60 -3.419 2.530 -3.433 1.00 0.00 C ATOM 824 NE1 TRP A 60 -4.613 1.849 -5.202 1.00 0.00 N ATOM 825 CE2 TRP A 60 -4.283 1.526 -3.912 1.00 0.00 C ATOM 826 CE3 TRP A 60 -2.933 2.432 -2.126 1.00 0.00 C ATOM 827 CZ2 TRP A 60 -4.669 0.441 -3.130 1.00 0.00 C ATOM 828 CZ3 TRP A 60 -3.318 1.355 -1.351 1.00 0.00 C ATOM 829 CH2 TRP A 60 -4.178 0.371 -1.855 1.00 0.00 C ATOM 0 H TRP A 60 -4.034 5.691 -6.050 1.00 0.00 H new ATOM 0 HA TRP A 60 -3.752 5.838 -3.208 1.00 0.00 H new ATOM 0 HB2 TRP A 60 -1.905 4.844 -5.414 1.00 0.00 H new ATOM 0 HB3 TRP A 60 -1.625 4.602 -3.701 1.00 0.00 H new ATOM 0 HD1 TRP A 60 -4.063 3.510 -6.503 1.00 0.00 H new ATOM 0 HE1 TRP A 60 -5.227 1.307 -5.810 1.00 0.00 H new ATOM 0 HE3 TRP A 60 -2.268 3.185 -1.729 1.00 0.00 H new ATOM 0 HZ2 TRP A 60 -5.333 -0.319 -3.516 1.00 0.00 H new ATOM 0 HZ3 TRP A 60 -2.950 1.270 -0.339 1.00 0.00 H new ATOM 0 HH2 TRP A 60 -4.459 -0.460 -1.224 1.00 0.00 H new ATOM 840 N SER A 61 -2.217 7.714 -2.766 1.00 0.00 N ATOM 841 CA SER A 61 -1.361 8.859 -2.479 1.00 0.00 C ATOM 842 C SER A 61 0.028 8.663 -3.077 1.00 0.00 C ATOM 843 O SER A 61 0.749 9.627 -3.332 1.00 0.00 O ATOM 844 CB SER A 61 -1.252 9.075 -0.968 1.00 0.00 C ATOM 845 OG SER A 61 -0.766 7.912 -0.320 1.00 0.00 O ATOM 0 H SER A 61 -2.755 7.379 -1.967 1.00 0.00 H new ATOM 0 HA SER A 61 -1.812 9.741 -2.934 1.00 0.00 H new ATOM 0 HB2 SER A 61 -0.586 9.914 -0.765 1.00 0.00 H new ATOM 0 HB3 SER A 61 -2.229 9.339 -0.564 1.00 0.00 H new ATOM 0 HG SER A 61 -0.704 8.076 0.644 1.00 0.00 H new ATOM 851 N GLY A 62 0.398 7.404 -3.299 1.00 0.00 N ATOM 852 CA GLY A 62 1.699 7.103 -3.865 1.00 0.00 C ATOM 853 C GLY A 62 1.679 5.862 -4.736 1.00 0.00 C ATOM 854 O GLY A 62 0.848 4.975 -4.545 1.00 0.00 O ATOM 0 H GLY A 62 -0.181 6.589 -3.097 1.00 0.00 H new ATOM 0 HA2 GLY A 62 2.040 7.953 -4.456 1.00 0.00 H new ATOM 0 HA3 GLY A 62 2.420 6.966 -3.059 1.00 0.00 H new ATOM 858 N ASN A 63 2.595 5.801 -5.697 1.00 0.00 N ATOM 859 CA ASN A 63 2.677 4.661 -6.603 1.00 0.00 C ATOM 860 C ASN A 63 3.347 3.472 -5.921 1.00 0.00 C ATOM 861 O ASN A 63 3.957 3.612 -4.861 1.00 0.00 O ATOM 862 CB ASN A 63 3.452 5.041 -7.866 1.00 0.00 C ATOM 863 CG ASN A 63 2.684 6.008 -8.747 1.00 0.00 C ATOM 864 OD1 ASN A 63 1.508 5.794 -9.044 1.00 0.00 O ATOM 865 ND2 ASN A 63 3.346 7.079 -9.169 1.00 0.00 N ATOM 0 H ASN A 63 3.291 6.527 -5.868 1.00 0.00 H new ATOM 0 HA ASN A 63 1.662 4.375 -6.880 1.00 0.00 H new ATOM 0 HB2 ASN A 63 4.404 5.489 -7.583 1.00 0.00 H new ATOM 0 HB3 ASN A 63 3.680 4.139 -8.434 1.00 0.00 H new ATOM 0 HD21 ASN A 63 2.881 7.765 -9.764 1.00 0.00 H new ATOM 0 HD22 ASN A 63 4.320 7.216 -8.898 1.00 0.00 H new ATOM 872 N LYS A 64 3.229 2.300 -6.537 1.00 0.00 N ATOM 873 CA LYS A 64 3.824 1.086 -5.992 1.00 0.00 C ATOM 874 C LYS A 64 5.346 1.178 -5.993 1.00 0.00 C ATOM 875 O LYS A 64 5.953 1.821 -6.850 1.00 0.00 O ATOM 876 CB LYS A 64 3.376 -0.134 -6.802 1.00 0.00 C ATOM 877 CG LYS A 64 3.341 0.110 -8.300 1.00 0.00 C ATOM 878 CD LYS A 64 3.525 -1.181 -9.080 1.00 0.00 C ATOM 879 CE LYS A 64 2.191 -1.851 -9.371 1.00 0.00 C ATOM 880 NZ LYS A 64 1.485 -1.208 -10.514 1.00 0.00 N ATOM 0 H LYS A 64 2.726 2.166 -7.414 1.00 0.00 H new ATOM 0 HA LYS A 64 3.485 0.976 -4.962 1.00 0.00 H new ATOM 0 HB2 LYS A 64 4.049 -0.965 -6.593 1.00 0.00 H new ATOM 0 HB3 LYS A 64 2.383 -0.437 -6.468 1.00 0.00 H new ATOM 0 HG2 LYS A 64 2.390 0.569 -8.573 1.00 0.00 H new ATOM 0 HG3 LYS A 64 4.125 0.816 -8.573 1.00 0.00 H new ATOM 0 HD2 LYS A 64 4.040 -0.971 -10.017 1.00 0.00 H new ATOM 0 HD3 LYS A 64 4.160 -1.862 -8.513 1.00 0.00 H new ATOM 0 HE2 LYS A 64 2.355 -2.906 -9.592 1.00 0.00 H new ATOM 0 HE3 LYS A 64 1.561 -1.806 -8.483 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 0.605 -0.769 -10.176 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 2.096 -0.479 -10.934 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 1.260 -1.926 -11.231 1.00 0.00 H new ATOM 894 N PRO A 65 5.980 0.519 -5.012 1.00 0.00 N ATOM 895 CA PRO A 65 7.440 0.510 -4.879 1.00 0.00 C ATOM 896 C PRO A 65 8.118 -0.289 -5.987 1.00 0.00 C ATOM 897 O PRO A 65 7.452 -0.932 -6.798 1.00 0.00 O ATOM 898 CB PRO A 65 7.669 -0.159 -3.521 1.00 0.00 C ATOM 899 CG PRO A 65 6.461 -1.004 -3.306 1.00 0.00 C ATOM 900 CD PRO A 65 5.321 -0.269 -3.956 1.00 0.00 C ATOM 0 HA PRO A 65 7.862 1.512 -4.952 1.00 0.00 H new ATOM 0 HB2 PRO A 65 8.578 -0.761 -3.525 1.00 0.00 H new ATOM 0 HB3 PRO A 65 7.780 0.581 -2.729 1.00 0.00 H new ATOM 0 HG2 PRO A 65 6.592 -1.992 -3.749 1.00 0.00 H new ATOM 0 HG3 PRO A 65 6.273 -1.153 -2.243 1.00 0.00 H new ATOM 0 HD2 PRO A 65 4.583 -0.957 -4.369 1.00 0.00 H new ATOM 0 HD3 PRO A 65 4.798 0.370 -3.245 1.00 0.00 H new ATOM 908 N SER A 66 9.446 -0.245 -6.015 1.00 0.00 N ATOM 909 CA SER A 66 10.214 -0.962 -7.025 1.00 0.00 C ATOM 910 C SER A 66 11.447 -1.615 -6.408 1.00 0.00 C ATOM 911 O SER A 66 11.840 -1.293 -5.287 1.00 0.00 O ATOM 912 CB SER A 66 10.635 -0.010 -8.147 1.00 0.00 C ATOM 913 OG SER A 66 9.648 0.049 -9.162 1.00 0.00 O ATOM 0 H SER A 66 10.013 0.280 -5.349 1.00 0.00 H new ATOM 0 HA SER A 66 9.579 -1.745 -7.441 1.00 0.00 H new ATOM 0 HB2 SER A 66 10.802 0.987 -7.739 1.00 0.00 H new ATOM 0 HB3 SER A 66 11.581 -0.342 -8.574 1.00 0.00 H new ATOM 0 HG SER A 66 9.940 0.665 -9.866 1.00 0.00 H new ATOM 919 N CYS A 67 12.054 -2.536 -7.150 1.00 0.00 N ATOM 920 CA CYS A 67 13.243 -3.237 -6.678 1.00 0.00 C ATOM 921 C CYS A 67 14.352 -3.192 -7.724 1.00 0.00 C ATOM 922 O CYS A 67 14.200 -3.713 -8.829 1.00 0.00 O ATOM 923 CB CYS A 67 12.903 -4.690 -6.341 1.00 0.00 C ATOM 924 SG CYS A 67 11.500 -4.879 -5.194 1.00 0.00 S ATOM 0 H CYS A 67 11.742 -2.814 -8.080 1.00 0.00 H new ATOM 0 HA CYS A 67 13.597 -2.735 -5.777 1.00 0.00 H new ATOM 0 HB2 CYS A 67 12.677 -5.223 -7.265 1.00 0.00 H new ATOM 0 HB3 CYS A 67 13.781 -5.166 -5.905 1.00 0.00 H new ATOM 929 N SER A 68 15.469 -2.565 -7.368 1.00 0.00 N ATOM 930 CA SER A 68 16.603 -2.449 -8.277 1.00 0.00 C ATOM 931 C SER A 68 17.837 -3.135 -7.697 1.00 0.00 C ATOM 932 O SER A 68 18.337 -4.111 -8.254 1.00 0.00 O ATOM 933 CB SER A 68 16.910 -0.976 -8.557 1.00 0.00 C ATOM 934 OG SER A 68 17.864 -0.843 -9.597 1.00 0.00 O ATOM 0 H SER A 68 15.613 -2.130 -6.457 1.00 0.00 H new ATOM 0 HA SER A 68 16.339 -2.943 -9.212 1.00 0.00 H new ATOM 0 HB2 SER A 68 15.992 -0.456 -8.832 1.00 0.00 H new ATOM 0 HB3 SER A 68 17.286 -0.501 -7.651 1.00 0.00 H new ATOM 0 HG SER A 68 18.042 0.107 -9.758 1.00 0.00 H new ATOM 940 N GLY A 69 18.322 -2.616 -6.573 1.00 0.00 N ATOM 941 CA GLY A 69 19.493 -3.190 -5.936 1.00 0.00 C ATOM 942 C GLY A 69 20.677 -2.243 -5.937 1.00 0.00 C ATOM 943 O GLY A 69 21.686 -2.478 -6.603 1.00 0.00 O ATOM 0 H GLY A 69 17.925 -1.809 -6.092 1.00 0.00 H new ATOM 0 HA2 GLY A 69 19.248 -3.460 -4.909 1.00 0.00 H new ATOM 0 HA3 GLY A 69 19.768 -4.111 -6.450 1.00 0.00 H new ATOM 947 N PRO A 70 20.560 -1.144 -5.179 1.00 0.00 N ATOM 948 CA PRO A 70 21.620 -0.135 -5.079 1.00 0.00 C ATOM 949 C PRO A 70 22.839 -0.649 -4.321 1.00 0.00 C ATOM 950 O PRO A 70 22.863 -1.793 -3.866 1.00 0.00 O ATOM 951 CB PRO A 70 20.952 1.006 -4.308 1.00 0.00 C ATOM 952 CG PRO A 70 19.872 0.349 -3.519 1.00 0.00 C ATOM 953 CD PRO A 70 19.386 -0.800 -4.359 1.00 0.00 C ATOM 0 HA PRO A 70 21.998 0.158 -6.058 1.00 0.00 H new ATOM 0 HB2 PRO A 70 21.664 1.514 -3.658 1.00 0.00 H new ATOM 0 HB3 PRO A 70 20.546 1.757 -4.986 1.00 0.00 H new ATOM 0 HG2 PRO A 70 20.249 -0.002 -2.558 1.00 0.00 H new ATOM 0 HG3 PRO A 70 19.063 1.048 -3.308 1.00 0.00 H new ATOM 0 HD2 PRO A 70 19.066 -1.641 -3.743 1.00 0.00 H new ATOM 0 HD3 PRO A 70 18.534 -0.514 -4.976 1.00 0.00 H new ATOM 961 N SER A 71 23.850 0.204 -4.187 1.00 0.00 N ATOM 962 CA SER A 71 25.074 -0.165 -3.486 1.00 0.00 C ATOM 963 C SER A 71 25.839 1.077 -3.039 1.00 0.00 C ATOM 964 O SER A 71 25.916 2.068 -3.765 1.00 0.00 O ATOM 965 CB SER A 71 25.961 -1.028 -4.385 1.00 0.00 C ATOM 966 OG SER A 71 27.287 -1.087 -3.888 1.00 0.00 O ATOM 0 H SER A 71 23.845 1.155 -4.555 1.00 0.00 H new ATOM 0 HA SER A 71 24.798 -0.739 -2.601 1.00 0.00 H new ATOM 0 HB2 SER A 71 25.548 -2.035 -4.450 1.00 0.00 H new ATOM 0 HB3 SER A 71 25.966 -0.620 -5.396 1.00 0.00 H new ATOM 0 HG SER A 71 27.833 -1.646 -4.479 1.00 0.00 H new ATOM 972 N SER A 72 26.404 1.015 -1.837 1.00 0.00 N ATOM 973 CA SER A 72 27.161 2.135 -1.290 1.00 0.00 C ATOM 974 C SER A 72 28.626 1.757 -1.094 1.00 0.00 C ATOM 975 O SER A 72 29.041 1.386 0.003 1.00 0.00 O ATOM 976 CB SER A 72 26.556 2.584 0.042 1.00 0.00 C ATOM 977 OG SER A 72 26.770 1.614 1.052 1.00 0.00 O ATOM 0 H SER A 72 26.352 0.201 -1.224 1.00 0.00 H new ATOM 0 HA SER A 72 27.109 2.959 -2.002 1.00 0.00 H new ATOM 0 HB2 SER A 72 26.999 3.533 0.345 1.00 0.00 H new ATOM 0 HB3 SER A 72 25.487 2.756 -0.080 1.00 0.00 H new ATOM 0 HG SER A 72 27.732 1.475 1.174 1.00 0.00 H new ATOM 983 N GLY A 73 29.404 1.856 -2.167 1.00 0.00 N ATOM 984 CA GLY A 73 30.815 1.521 -2.094 1.00 0.00 C ATOM 985 C GLY A 73 31.217 0.478 -3.117 1.00 0.00 C ATOM 986 O GLY A 73 32.360 0.454 -3.573 1.00 0.00 O ATOM 0 H GLY A 73 29.083 2.162 -3.086 1.00 0.00 H new ATOM 0 HA2 GLY A 73 31.408 2.423 -2.247 1.00 0.00 H new ATOM 0 HA3 GLY A 73 31.047 1.153 -1.094 1.00 0.00 H new TER 990 GLY A 73