USER MOD reduce.3.24.130724 H: found=0, std=0, add=476, rem=0, adj=20 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 HD1:sc= -0.807 F(o=-1.5,f=-0.81) USER MOD Set 1.2: A 58 ASN : amide:sc= 0 X(o=-0.81,f=-0.88) USER MOD Set 2.1: A 2 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 3 SER OG : rot 180:sc= -0.0438 USER MOD Single : A 1 GLY N :NH3+ 173:sc= 0 (180deg=-0.0371) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= -0.577 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ -161:sc= -0.172 (180deg=-0.624) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot 42:sc= 0.0118 USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 56 GLN : amide:sc= 0 X(o=0,f=-0.032) USER MOD Single : A 57 ASN : amide:sc= 0 X(o=0,f=-0.0091) USER MOD Single : A 59 GLN : amide:sc= 0 X(o=0,f=0) 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) USER MOD Single : A 64 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0122) USER MOD Single : A 66 SER OG : rot 4:sc= 0.323 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 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -16.703 -12.469 12.222 1.00 0.00 N ATOM 2 CA GLY A 1 -18.039 -11.961 11.967 1.00 0.00 C ATOM 3 C GLY A 1 -18.356 -10.727 12.788 1.00 0.00 C ATOM 4 O GLY A 1 -19.464 -10.585 13.305 1.00 0.00 O ATOM 0 H1 GLY A 1 -16.577 -13.376 11.729 1.00 0.00 H new ATOM 0 H2 GLY A 1 -16.000 -11.786 11.875 1.00 0.00 H new ATOM 0 H3 GLY A 1 -16.574 -12.609 13.244 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -18.138 -11.724 10.908 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -18.769 -12.739 12.190 1.00 0.00 H new ATOM 8 N SER A 2 -17.380 -9.832 12.909 1.00 0.00 N ATOM 9 CA SER A 2 -17.559 -8.606 13.678 1.00 0.00 C ATOM 10 C SER A 2 -17.090 -7.392 12.881 1.00 0.00 C ATOM 11 O SER A 2 -16.077 -7.448 12.184 1.00 0.00 O ATOM 12 CB SER A 2 -16.793 -8.691 14.999 1.00 0.00 C ATOM 13 OG SER A 2 -15.401 -8.518 14.793 1.00 0.00 O ATOM 0 H SER A 2 -16.458 -9.933 12.485 1.00 0.00 H new ATOM 0 HA SER A 2 -18.622 -8.491 13.890 1.00 0.00 H new ATOM 0 HB2 SER A 2 -17.160 -7.928 15.686 1.00 0.00 H new ATOM 0 HB3 SER A 2 -16.977 -9.657 15.468 1.00 0.00 H new ATOM 0 HG SER A 2 -14.934 -8.575 15.652 1.00 0.00 H new ATOM 19 N SER A 3 -17.834 -6.296 12.991 1.00 0.00 N ATOM 20 CA SER A 3 -17.498 -5.069 12.279 1.00 0.00 C ATOM 21 C SER A 3 -17.805 -5.204 10.790 1.00 0.00 C ATOM 22 O SER A 3 -17.161 -4.573 9.953 1.00 0.00 O ATOM 23 CB SER A 3 -16.019 -4.729 12.477 1.00 0.00 C ATOM 24 OG SER A 3 -15.612 -4.983 13.810 1.00 0.00 O ATOM 0 H SER A 3 -18.674 -6.233 13.567 1.00 0.00 H new ATOM 0 HA SER A 3 -18.107 -4.262 12.687 1.00 0.00 H new ATOM 0 HB2 SER A 3 -15.412 -5.318 11.790 1.00 0.00 H new ATOM 0 HB3 SER A 3 -15.848 -3.680 12.235 1.00 0.00 H new ATOM 0 HG SER A 3 -14.663 -4.760 13.911 1.00 0.00 H new ATOM 30 N GLY A 4 -18.795 -6.031 10.469 1.00 0.00 N ATOM 31 CA GLY A 4 -19.171 -6.235 9.082 1.00 0.00 C ATOM 32 C GLY A 4 -20.076 -5.136 8.560 1.00 0.00 C ATOM 33 O GLY A 4 -20.370 -4.175 9.270 1.00 0.00 O ATOM 0 H GLY A 4 -19.343 -6.563 11.144 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -18.272 -6.283 8.468 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -19.676 -7.196 8.983 1.00 0.00 H new ATOM 37 N SER A 5 -20.516 -5.277 7.314 1.00 0.00 N ATOM 38 CA SER A 5 -21.388 -4.285 6.695 1.00 0.00 C ATOM 39 C SER A 5 -22.503 -4.962 5.902 1.00 0.00 C ATOM 40 O SER A 5 -22.449 -6.162 5.635 1.00 0.00 O ATOM 41 CB SER A 5 -20.580 -3.366 5.778 1.00 0.00 C ATOM 42 OG SER A 5 -19.344 -3.010 6.373 1.00 0.00 O ATOM 0 H SER A 5 -20.283 -6.068 6.713 1.00 0.00 H new ATOM 0 HA SER A 5 -21.840 -3.689 7.488 1.00 0.00 H new ATOM 0 HB2 SER A 5 -20.399 -3.865 4.826 1.00 0.00 H new ATOM 0 HB3 SER A 5 -21.155 -2.466 5.561 1.00 0.00 H new ATOM 0 HG SER A 5 -18.846 -2.424 5.766 1.00 0.00 H new ATOM 48 N SER A 6 -23.512 -4.181 5.529 1.00 0.00 N ATOM 49 CA SER A 6 -24.642 -4.704 4.770 1.00 0.00 C ATOM 50 C SER A 6 -24.163 -5.565 3.605 1.00 0.00 C ATOM 51 O SER A 6 -24.598 -6.703 3.439 1.00 0.00 O ATOM 52 CB SER A 6 -25.508 -3.556 4.248 1.00 0.00 C ATOM 53 OG SER A 6 -25.072 -3.129 2.969 1.00 0.00 O ATOM 0 H SER A 6 -23.570 -3.185 5.740 1.00 0.00 H new ATOM 0 HA SER A 6 -25.239 -5.326 5.437 1.00 0.00 H new ATOM 0 HB2 SER A 6 -26.548 -3.877 4.193 1.00 0.00 H new ATOM 0 HB3 SER A 6 -25.469 -2.720 4.947 1.00 0.00 H new ATOM 0 HG SER A 6 -25.643 -2.396 2.657 1.00 0.00 H new ATOM 59 N GLY A 7 -23.261 -5.011 2.800 1.00 0.00 N ATOM 60 CA GLY A 7 -22.737 -5.740 1.660 1.00 0.00 C ATOM 61 C GLY A 7 -21.246 -5.536 1.478 1.00 0.00 C ATOM 62 O GLY A 7 -20.792 -4.419 1.235 1.00 0.00 O ATOM 0 H GLY A 7 -22.884 -4.070 2.917 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -22.943 -6.803 1.787 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -23.257 -5.420 0.757 1.00 0.00 H new ATOM 66 N GLU A 8 -20.483 -6.619 1.596 1.00 0.00 N ATOM 67 CA GLU A 8 -19.034 -6.552 1.445 1.00 0.00 C ATOM 68 C GLU A 8 -18.581 -7.318 0.205 1.00 0.00 C ATOM 69 O GLU A 8 -18.750 -8.535 0.119 1.00 0.00 O ATOM 70 CB GLU A 8 -18.343 -7.115 2.688 1.00 0.00 C ATOM 71 CG GLU A 8 -16.842 -7.288 2.524 1.00 0.00 C ATOM 72 CD GLU A 8 -16.118 -5.968 2.351 1.00 0.00 C ATOM 73 OE1 GLU A 8 -16.642 -4.937 2.824 1.00 0.00 O ATOM 74 OE2 GLU A 8 -15.027 -5.964 1.743 1.00 0.00 O ATOM 0 H GLU A 8 -20.844 -7.552 1.795 1.00 0.00 H new ATOM 0 HA GLU A 8 -18.754 -5.505 1.326 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -18.534 -6.451 3.531 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -18.787 -8.080 2.935 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -16.442 -7.806 3.396 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -16.646 -7.922 1.659 1.00 0.00 H new ATOM 81 N ILE A 9 -18.005 -6.597 -0.751 1.00 0.00 N ATOM 82 CA ILE A 9 -17.527 -7.209 -1.985 1.00 0.00 C ATOM 83 C ILE A 9 -16.015 -7.066 -2.119 1.00 0.00 C ATOM 84 O ILE A 9 -15.394 -6.261 -1.426 1.00 0.00 O ATOM 85 CB ILE A 9 -18.202 -6.586 -3.221 1.00 0.00 C ATOM 86 CG1 ILE A 9 -18.418 -5.086 -3.008 1.00 0.00 C ATOM 87 CG2 ILE A 9 -19.524 -7.281 -3.510 1.00 0.00 C ATOM 88 CD1 ILE A 9 -19.592 -4.766 -2.111 1.00 0.00 C ATOM 0 H ILE A 9 -17.858 -5.589 -0.695 1.00 0.00 H new ATOM 0 HA ILE A 9 -17.787 -8.266 -1.934 1.00 0.00 H new ATOM 0 HB ILE A 9 -17.547 -6.722 -4.082 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -17.514 -4.655 -2.578 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -18.570 -4.608 -3.976 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -19.989 -6.829 -4.386 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -19.345 -8.339 -3.699 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -20.187 -7.173 -2.652 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -19.685 -3.685 -2.005 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -20.505 -5.167 -2.550 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -19.433 -5.215 -1.130 1.00 0.00 H new ATOM 100 N GLU A 10 -15.429 -7.853 -3.016 1.00 0.00 N ATOM 101 CA GLU A 10 -13.989 -7.813 -3.242 1.00 0.00 C ATOM 102 C GLU A 10 -13.604 -6.602 -4.088 1.00 0.00 C ATOM 103 O GLU A 10 -12.448 -6.449 -4.484 1.00 0.00 O ATOM 104 CB GLU A 10 -13.521 -9.098 -3.928 1.00 0.00 C ATOM 105 CG GLU A 10 -13.524 -10.312 -3.013 1.00 0.00 C ATOM 106 CD GLU A 10 -14.925 -10.758 -2.642 1.00 0.00 C ATOM 107 OE1 GLU A 10 -15.578 -10.057 -1.840 1.00 0.00 O ATOM 108 OE2 GLU A 10 -15.368 -11.809 -3.151 1.00 0.00 O ATOM 0 H GLU A 10 -15.929 -8.525 -3.598 1.00 0.00 H new ATOM 0 HA GLU A 10 -13.498 -7.728 -2.273 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -14.164 -9.298 -4.785 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -12.513 -8.947 -4.315 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -13.003 -11.134 -3.504 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -12.968 -10.079 -2.105 1.00 0.00 H new ATOM 115 N LYS A 11 -14.581 -5.745 -4.363 1.00 0.00 N ATOM 116 CA LYS A 11 -14.348 -4.548 -5.161 1.00 0.00 C ATOM 117 C LYS A 11 -15.108 -3.356 -4.589 1.00 0.00 C ATOM 118 O LYS A 11 -16.124 -3.520 -3.916 1.00 0.00 O ATOM 119 CB LYS A 11 -14.770 -4.787 -6.612 1.00 0.00 C ATOM 120 CG LYS A 11 -15.988 -5.685 -6.751 1.00 0.00 C ATOM 121 CD LYS A 11 -16.551 -5.647 -8.162 1.00 0.00 C ATOM 122 CE LYS A 11 -15.492 -6.004 -9.194 1.00 0.00 C ATOM 123 NZ LYS A 11 -16.038 -5.984 -10.579 1.00 0.00 N ATOM 0 H LYS A 11 -15.543 -5.858 -4.044 1.00 0.00 H new ATOM 0 HA LYS A 11 -13.282 -4.324 -5.132 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -14.981 -3.827 -7.083 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -13.937 -5.232 -7.155 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -15.717 -6.709 -6.494 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -16.755 -5.371 -6.044 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -17.386 -6.343 -8.241 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -16.944 -4.652 -8.371 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -14.662 -5.301 -9.121 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -15.092 -6.994 -8.976 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -15.285 -6.233 -11.252 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -16.813 -6.673 -10.656 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -16.397 -5.033 -10.797 1.00 0.00 H new ATOM 137 N GLY A 12 -14.608 -2.154 -4.864 1.00 0.00 N ATOM 138 CA GLY A 12 -15.254 -0.952 -4.370 1.00 0.00 C ATOM 139 C GLY A 12 -14.265 0.157 -4.072 1.00 0.00 C ATOM 140 O GLY A 12 -14.547 1.331 -4.310 1.00 0.00 O ATOM 0 H GLY A 12 -13.768 -1.992 -5.420 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -15.976 -0.602 -5.108 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -15.813 -1.189 -3.465 1.00 0.00 H new ATOM 144 N GLY A 13 -13.101 -0.215 -3.548 1.00 0.00 N ATOM 145 CA GLY A 13 -12.084 0.769 -3.224 1.00 0.00 C ATOM 146 C GLY A 13 -11.342 1.262 -4.451 1.00 0.00 C ATOM 147 O GLY A 13 -11.942 1.469 -5.506 1.00 0.00 O ATOM 0 H GLY A 13 -12.844 -1.180 -3.342 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -12.550 1.616 -2.720 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -11.372 0.334 -2.523 1.00 0.00 H new ATOM 151 N CYS A 14 -10.034 1.451 -4.313 1.00 0.00 N ATOM 152 CA CYS A 14 -9.209 1.924 -5.417 1.00 0.00 C ATOM 153 C CYS A 14 -8.680 0.754 -6.242 1.00 0.00 C ATOM 154 O CYS A 14 -7.592 0.824 -6.810 1.00 0.00 O ATOM 155 CB CYS A 14 -8.041 2.758 -4.887 1.00 0.00 C ATOM 156 SG CYS A 14 -8.543 4.311 -4.077 1.00 0.00 S ATOM 0 H CYS A 14 -9.523 1.284 -3.446 1.00 0.00 H new ATOM 0 HA CYS A 14 -9.830 2.547 -6.060 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -7.473 2.158 -4.177 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -7.371 2.992 -5.714 1.00 0.00 H new ATOM 161 N GLY A 15 -9.461 -0.321 -6.301 1.00 0.00 N ATOM 162 CA GLY A 15 -9.055 -1.491 -7.058 1.00 0.00 C ATOM 163 C GLY A 15 -7.710 -2.031 -6.613 1.00 0.00 C ATOM 164 O GLY A 15 -7.639 -2.880 -5.725 1.00 0.00 O ATOM 0 H GLY A 15 -10.367 -0.402 -5.839 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -9.810 -2.270 -6.950 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -9.009 -1.237 -8.117 1.00 0.00 H new ATOM 168 N ASP A 16 -6.643 -1.541 -7.233 1.00 0.00 N ATOM 169 CA ASP A 16 -5.294 -1.981 -6.896 1.00 0.00 C ATOM 170 C ASP A 16 -4.250 -1.071 -7.535 1.00 0.00 C ATOM 171 O ASP A 16 -4.422 -0.574 -8.648 1.00 0.00 O ATOM 172 CB ASP A 16 -5.077 -3.425 -7.350 1.00 0.00 C ATOM 173 CG ASP A 16 -5.616 -3.680 -8.744 1.00 0.00 C ATOM 174 OD1 ASP A 16 -4.993 -3.206 -9.718 1.00 0.00 O ATOM 175 OD2 ASP A 16 -6.660 -4.355 -8.862 1.00 0.00 O ATOM 0 H ASP A 16 -6.685 -0.839 -7.972 1.00 0.00 H new ATOM 0 HA ASP A 16 -5.181 -1.928 -5.813 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -4.011 -3.654 -7.328 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -5.563 -4.101 -6.646 1.00 0.00 H new ATOM 180 N PRO A 17 -3.140 -0.846 -6.816 1.00 0.00 N ATOM 181 CA PRO A 17 -2.047 0.006 -7.294 1.00 0.00 C ATOM 182 C PRO A 17 -1.285 -0.625 -8.454 1.00 0.00 C ATOM 183 O PRO A 17 -1.032 0.022 -9.469 1.00 0.00 O ATOM 184 CB PRO A 17 -1.140 0.138 -6.068 1.00 0.00 C ATOM 185 CG PRO A 17 -1.417 -1.081 -5.257 1.00 0.00 C ATOM 186 CD PRO A 17 -2.867 -1.406 -5.482 1.00 0.00 C ATOM 0 HA PRO A 17 -2.411 0.959 -7.678 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -0.090 0.191 -6.356 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -1.363 1.046 -5.507 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -0.779 -1.909 -5.566 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -1.217 -0.901 -4.201 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -3.047 -2.481 -5.453 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -3.503 -0.956 -4.720 1.00 0.00 H new ATOM 194 N GLY A 18 -0.921 -1.895 -8.297 1.00 0.00 N ATOM 195 CA GLY A 18 -0.191 -2.592 -9.340 1.00 0.00 C ATOM 196 C GLY A 18 1.044 -3.296 -8.812 1.00 0.00 C ATOM 197 O GLY A 18 1.899 -2.673 -8.182 1.00 0.00 O ATOM 0 H GLY A 18 -1.119 -2.453 -7.466 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -0.848 -3.322 -9.813 1.00 0.00 H new ATOM 0 HA3 GLY A 18 0.102 -1.880 -10.112 1.00 0.00 H new ATOM 201 N ILE A 19 1.137 -4.596 -9.070 1.00 0.00 N ATOM 202 CA ILE A 19 2.276 -5.384 -8.616 1.00 0.00 C ATOM 203 C ILE A 19 3.404 -5.361 -9.641 1.00 0.00 C ATOM 204 O ILE A 19 3.181 -5.453 -10.848 1.00 0.00 O ATOM 205 CB ILE A 19 1.875 -6.846 -8.342 1.00 0.00 C ATOM 206 CG1 ILE A 19 0.805 -6.909 -7.251 1.00 0.00 C ATOM 207 CG2 ILE A 19 3.095 -7.664 -7.944 1.00 0.00 C ATOM 208 CD1 ILE A 19 -0.602 -6.721 -7.772 1.00 0.00 C ATOM 0 H ILE A 19 0.438 -5.126 -9.591 1.00 0.00 H new ATOM 0 HA ILE A 19 2.624 -4.931 -7.688 1.00 0.00 H new ATOM 0 HB ILE A 19 1.460 -7.271 -9.256 1.00 0.00 H new ATOM 0 HG12 ILE A 19 0.870 -7.872 -6.745 1.00 0.00 H new ATOM 0 HG13 ILE A 19 1.013 -6.142 -6.505 1.00 0.00 H new ATOM 0 HG21 ILE A 19 2.796 -8.695 -7.754 1.00 0.00 H new ATOM 0 HG22 ILE A 19 3.827 -7.642 -8.751 1.00 0.00 H new ATOM 0 HG23 ILE A 19 3.537 -7.242 -7.042 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -1.308 -6.778 -6.943 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -0.685 -5.746 -8.253 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -0.829 -7.503 -8.496 1.00 0.00 H new ATOM 220 N PRO A 20 4.646 -5.237 -9.151 1.00 0.00 N ATOM 221 CA PRO A 20 5.835 -5.201 -10.008 1.00 0.00 C ATOM 222 C PRO A 20 6.121 -6.550 -10.659 1.00 0.00 C ATOM 223 O PRO A 20 5.318 -7.477 -10.566 1.00 0.00 O ATOM 224 CB PRO A 20 6.959 -4.826 -9.039 1.00 0.00 C ATOM 225 CG PRO A 20 6.481 -5.287 -7.706 1.00 0.00 C ATOM 226 CD PRO A 20 4.986 -5.122 -7.723 1.00 0.00 C ATOM 0 HA PRO A 20 5.719 -4.504 -10.838 1.00 0.00 H new ATOM 0 HB2 PRO A 20 7.896 -5.311 -9.313 1.00 0.00 H new ATOM 0 HB3 PRO A 20 7.143 -3.752 -9.043 1.00 0.00 H new ATOM 0 HG2 PRO A 20 6.757 -6.327 -7.531 1.00 0.00 H new ATOM 0 HG3 PRO A 20 6.930 -4.699 -6.906 1.00 0.00 H new ATOM 0 HD2 PRO A 20 4.490 -5.890 -7.129 1.00 0.00 H new ATOM 0 HD3 PRO A 20 4.684 -4.158 -7.314 1.00 0.00 H new ATOM 234 N ALA A 21 7.271 -6.652 -11.317 1.00 0.00 N ATOM 235 CA ALA A 21 7.664 -7.889 -11.981 1.00 0.00 C ATOM 236 C ALA A 21 8.888 -8.506 -11.313 1.00 0.00 C ATOM 237 O ALA A 21 9.673 -9.204 -11.956 1.00 0.00 O ATOM 238 CB ALA A 21 7.939 -7.632 -13.455 1.00 0.00 C ATOM 0 H ALA A 21 7.947 -5.893 -11.405 1.00 0.00 H new ATOM 0 HA ALA A 21 6.840 -8.597 -11.894 1.00 0.00 H new ATOM 0 HB1 ALA A 21 8.231 -8.564 -13.938 1.00 0.00 H new ATOM 0 HB2 ALA A 21 7.039 -7.243 -13.931 1.00 0.00 H new ATOM 0 HB3 ALA A 21 8.744 -6.904 -13.553 1.00 0.00 H new ATOM 244 N TYR A 22 9.045 -8.245 -10.020 1.00 0.00 N ATOM 245 CA TYR A 22 10.176 -8.772 -9.265 1.00 0.00 C ATOM 246 C TYR A 22 9.707 -9.437 -7.975 1.00 0.00 C ATOM 247 O TYR A 22 10.269 -10.441 -7.540 1.00 0.00 O ATOM 248 CB TYR A 22 11.168 -7.653 -8.944 1.00 0.00 C ATOM 249 CG TYR A 22 11.650 -6.902 -10.165 1.00 0.00 C ATOM 250 CD1 TYR A 22 11.903 -7.567 -11.359 1.00 0.00 C ATOM 251 CD2 TYR A 22 11.850 -5.528 -10.125 1.00 0.00 C ATOM 252 CE1 TYR A 22 12.343 -6.885 -12.476 1.00 0.00 C ATOM 253 CE2 TYR A 22 12.290 -4.837 -11.238 1.00 0.00 C ATOM 254 CZ TYR A 22 12.535 -5.520 -12.411 1.00 0.00 C ATOM 255 OH TYR A 22 12.973 -4.837 -13.523 1.00 0.00 O ATOM 0 H TYR A 22 8.403 -7.672 -9.473 1.00 0.00 H new ATOM 0 HA TYR A 22 10.672 -9.523 -9.880 1.00 0.00 H new ATOM 0 HB2 TYR A 22 10.699 -6.949 -8.257 1.00 0.00 H new ATOM 0 HB3 TYR A 22 12.028 -8.079 -8.427 1.00 0.00 H new ATOM 0 HD1 TYR A 22 11.753 -8.635 -11.414 1.00 0.00 H new ATOM 0 HD2 TYR A 22 11.658 -4.990 -9.208 1.00 0.00 H new ATOM 0 HE1 TYR A 22 12.536 -7.417 -13.396 1.00 0.00 H new ATOM 0 HE2 TYR A 22 12.441 -3.769 -11.190 1.00 0.00 H new ATOM 0 HH TYR A 22 13.056 -3.884 -13.310 1.00 0.00 H new ATOM 265 N GLY A 23 8.671 -8.867 -7.366 1.00 0.00 N ATOM 266 CA GLY A 23 8.142 -9.417 -6.131 1.00 0.00 C ATOM 267 C GLY A 23 6.636 -9.586 -6.170 1.00 0.00 C ATOM 268 O GLY A 23 6.048 -9.742 -7.240 1.00 0.00 O ATOM 0 H GLY A 23 8.189 -8.035 -7.706 1.00 0.00 H new ATOM 0 HA2 GLY A 23 8.608 -10.383 -5.938 1.00 0.00 H new ATOM 0 HA3 GLY A 23 8.410 -8.763 -5.301 1.00 0.00 H new ATOM 272 N LYS A 24 6.009 -9.557 -4.999 1.00 0.00 N ATOM 273 CA LYS A 24 4.562 -9.708 -4.901 1.00 0.00 C ATOM 274 C LYS A 24 3.982 -8.738 -3.877 1.00 0.00 C ATOM 275 O LYS A 24 4.718 -8.019 -3.202 1.00 0.00 O ATOM 276 CB LYS A 24 4.204 -11.146 -4.518 1.00 0.00 C ATOM 277 CG LYS A 24 4.543 -12.164 -5.593 1.00 0.00 C ATOM 278 CD LYS A 24 3.493 -12.184 -6.692 1.00 0.00 C ATOM 279 CE LYS A 24 2.188 -12.795 -6.206 1.00 0.00 C ATOM 280 NZ LYS A 24 2.386 -14.171 -5.670 1.00 0.00 N ATOM 0 H LYS A 24 6.481 -9.430 -4.104 1.00 0.00 H new ATOM 0 HA LYS A 24 4.131 -9.480 -5.876 1.00 0.00 H new ATOM 0 HB2 LYS A 24 4.730 -11.410 -3.600 1.00 0.00 H new ATOM 0 HB3 LYS A 24 3.137 -11.201 -4.301 1.00 0.00 H new ATOM 0 HG2 LYS A 24 5.517 -11.930 -6.023 1.00 0.00 H new ATOM 0 HG3 LYS A 24 4.622 -13.155 -5.146 1.00 0.00 H new ATOM 0 HD2 LYS A 24 3.312 -11.168 -7.042 1.00 0.00 H new ATOM 0 HD3 LYS A 24 3.867 -12.752 -7.544 1.00 0.00 H new ATOM 0 HE2 LYS A 24 1.757 -12.162 -5.431 1.00 0.00 H new ATOM 0 HE3 LYS A 24 1.473 -12.825 -7.028 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 1.474 -14.671 -5.651 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 3.051 -14.688 -6.279 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 2.771 -14.116 -4.705 1.00 0.00 H new ATOM 294 N ARG A 25 2.657 -8.725 -3.766 1.00 0.00 N ATOM 295 CA ARG A 25 1.978 -7.843 -2.824 1.00 0.00 C ATOM 296 C ARG A 25 1.412 -8.636 -1.650 1.00 0.00 C ATOM 297 O ARG A 25 0.968 -9.774 -1.810 1.00 0.00 O ATOM 298 CB ARG A 25 0.855 -7.079 -3.526 1.00 0.00 C ATOM 299 CG ARG A 25 -0.482 -7.801 -3.500 1.00 0.00 C ATOM 300 CD ARG A 25 -1.529 -7.064 -4.321 1.00 0.00 C ATOM 301 NE ARG A 25 -2.836 -7.713 -4.251 1.00 0.00 N ATOM 302 CZ ARG A 25 -3.138 -8.829 -4.904 1.00 0.00 C ATOM 303 NH1 ARG A 25 -2.232 -9.418 -5.673 1.00 0.00 N ATOM 304 NH2 ARG A 25 -4.349 -9.359 -4.789 1.00 0.00 N ATOM 0 H ARG A 25 2.033 -9.315 -4.316 1.00 0.00 H new ATOM 0 HA ARG A 25 2.708 -7.130 -2.441 1.00 0.00 H new ATOM 0 HB2 ARG A 25 0.741 -6.103 -3.054 1.00 0.00 H new ATOM 0 HB3 ARG A 25 1.142 -6.900 -4.562 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.359 -8.812 -3.889 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -0.826 -7.895 -2.470 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -1.614 -6.038 -3.963 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -1.205 -7.013 -5.360 1.00 0.00 H new ATOM 0 HE ARG A 25 -3.556 -7.285 -3.669 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -1.300 -9.014 -5.764 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -2.467 -10.275 -6.173 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -5.049 -8.909 -4.199 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -4.580 -10.216 -5.291 1.00 0.00 H new ATOM 318 N THR A 26 1.430 -8.028 -0.468 1.00 0.00 N ATOM 319 CA THR A 26 0.920 -8.676 0.734 1.00 0.00 C ATOM 320 C THR A 26 -0.466 -8.154 1.095 1.00 0.00 C ATOM 321 O THR A 26 -0.622 -7.377 2.036 1.00 0.00 O ATOM 322 CB THR A 26 1.865 -8.463 1.932 1.00 0.00 C ATOM 323 OG1 THR A 26 3.209 -8.784 1.558 1.00 0.00 O ATOM 324 CG2 THR A 26 1.442 -9.321 3.114 1.00 0.00 C ATOM 0 H THR A 26 1.793 -7.087 -0.317 1.00 0.00 H new ATOM 0 HA THR A 26 0.858 -9.742 0.515 1.00 0.00 H new ATOM 0 HB THR A 26 1.812 -7.415 2.228 1.00 0.00 H new ATOM 0 HG1 THR A 26 3.804 -8.644 2.324 1.00 0.00 H new ATOM 0 HG21 THR A 26 2.124 -9.154 3.948 1.00 0.00 H new ATOM 0 HG22 THR A 26 0.429 -9.053 3.414 1.00 0.00 H new ATOM 0 HG23 THR A 26 1.469 -10.373 2.828 1.00 0.00 H new ATOM 332 N GLY A 27 -1.472 -8.586 0.339 1.00 0.00 N ATOM 333 CA GLY A 27 -2.832 -8.151 0.596 1.00 0.00 C ATOM 334 C GLY A 27 -3.761 -8.435 -0.567 1.00 0.00 C ATOM 335 O GLY A 27 -3.445 -8.121 -1.714 1.00 0.00 O ATOM 0 H GLY A 27 -1.369 -9.229 -0.446 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -3.208 -8.652 1.488 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -2.834 -7.081 0.806 1.00 0.00 H new ATOM 339 N SER A 28 -4.911 -9.034 -0.272 1.00 0.00 N ATOM 340 CA SER A 28 -5.886 -9.366 -1.304 1.00 0.00 C ATOM 341 C SER A 28 -7.159 -8.543 -1.132 1.00 0.00 C ATOM 342 O SER A 28 -8.210 -8.885 -1.674 1.00 0.00 O ATOM 343 CB SER A 28 -6.220 -10.859 -1.258 1.00 0.00 C ATOM 344 OG SER A 28 -5.204 -11.628 -1.878 1.00 0.00 O ATOM 0 H SER A 28 -5.190 -9.299 0.673 1.00 0.00 H new ATOM 0 HA SER A 28 -5.448 -9.129 -2.274 1.00 0.00 H new ATOM 0 HB2 SER A 28 -6.340 -11.176 -0.222 1.00 0.00 H new ATOM 0 HB3 SER A 28 -7.172 -11.038 -1.758 1.00 0.00 H new ATOM 0 HG SER A 28 -5.440 -12.578 -1.834 1.00 0.00 H new ATOM 350 N SER A 29 -7.056 -7.456 -0.374 1.00 0.00 N ATOM 351 CA SER A 29 -8.200 -6.586 -0.127 1.00 0.00 C ATOM 352 C SER A 29 -7.819 -5.121 -0.322 1.00 0.00 C ATOM 353 O SER A 29 -6.775 -4.671 0.150 1.00 0.00 O ATOM 354 CB SER A 29 -8.735 -6.801 1.290 1.00 0.00 C ATOM 355 OG SER A 29 -9.461 -8.014 1.382 1.00 0.00 O ATOM 0 H SER A 29 -6.193 -7.157 0.079 1.00 0.00 H new ATOM 0 HA SER A 29 -8.980 -6.840 -0.844 1.00 0.00 H new ATOM 0 HB2 SER A 29 -7.906 -6.815 1.997 1.00 0.00 H new ATOM 0 HB3 SER A 29 -9.378 -5.967 1.570 1.00 0.00 H new ATOM 0 HG SER A 29 -9.791 -8.129 2.298 1.00 0.00 H new ATOM 361 N PHE A 30 -8.674 -4.382 -1.021 1.00 0.00 N ATOM 362 CA PHE A 30 -8.429 -2.968 -1.281 1.00 0.00 C ATOM 363 C PHE A 30 -9.689 -2.144 -1.035 1.00 0.00 C ATOM 364 O PHE A 30 -10.636 -2.187 -1.821 1.00 0.00 O ATOM 365 CB PHE A 30 -7.947 -2.768 -2.719 1.00 0.00 C ATOM 366 CG PHE A 30 -7.175 -3.938 -3.261 1.00 0.00 C ATOM 367 CD1 PHE A 30 -5.838 -4.110 -2.942 1.00 0.00 C ATOM 368 CD2 PHE A 30 -7.788 -4.865 -4.088 1.00 0.00 C ATOM 369 CE1 PHE A 30 -5.126 -5.185 -3.440 1.00 0.00 C ATOM 370 CE2 PHE A 30 -7.081 -5.942 -4.589 1.00 0.00 C ATOM 371 CZ PHE A 30 -5.748 -6.103 -4.263 1.00 0.00 C ATOM 0 H PHE A 30 -9.543 -4.739 -1.418 1.00 0.00 H new ATOM 0 HA PHE A 30 -7.654 -2.627 -0.595 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -8.809 -2.583 -3.360 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -7.320 -1.877 -2.763 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -5.347 -3.396 -2.297 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -8.830 -4.745 -4.344 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -4.084 -5.307 -3.186 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -7.570 -6.657 -5.234 1.00 0.00 H new ATOM 0 HZ PHE A 30 -5.194 -6.945 -4.651 1.00 0.00 H new ATOM 381 N LEU A 31 -9.693 -1.393 0.061 1.00 0.00 N ATOM 382 CA LEU A 31 -10.836 -0.557 0.411 1.00 0.00 C ATOM 383 C LEU A 31 -10.461 0.921 0.379 1.00 0.00 C ATOM 384 O LEU A 31 -9.288 1.272 0.249 1.00 0.00 O ATOM 385 CB LEU A 31 -11.360 -0.932 1.799 1.00 0.00 C ATOM 386 CG LEU A 31 -12.337 -2.107 1.853 1.00 0.00 C ATOM 387 CD1 LEU A 31 -12.613 -2.506 3.294 1.00 0.00 C ATOM 388 CD2 LEU A 31 -13.633 -1.756 1.137 1.00 0.00 C ATOM 0 H LEU A 31 -8.918 -1.346 0.722 1.00 0.00 H new ATOM 0 HA LEU A 31 -11.620 -0.729 -0.326 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -10.507 -1.165 2.437 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -11.850 -0.058 2.229 1.00 0.00 H new ATOM 0 HG LEU A 31 -11.882 -2.957 1.343 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -13.310 -3.344 3.312 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -11.680 -2.800 3.775 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -13.047 -1.661 3.829 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -14.316 -2.604 1.185 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -14.092 -0.892 1.618 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -13.420 -1.520 0.094 1.00 0.00 H new ATOM 400 N HIS A 32 -11.465 1.784 0.500 1.00 0.00 N ATOM 401 CA HIS A 32 -11.240 3.225 0.488 1.00 0.00 C ATOM 402 C HIS A 32 -10.501 3.670 1.746 1.00 0.00 C ATOM 403 O HIS A 32 -11.101 4.224 2.667 1.00 0.00 O ATOM 404 CB HIS A 32 -12.570 3.969 0.373 1.00 0.00 C ATOM 405 CG HIS A 32 -13.113 4.013 -1.022 1.00 0.00 C ATOM 406 ND1 HIS A 32 -12.480 4.050 -2.218 1.00 0.00 N flip ATOM 407 CD2 HIS A 32 -14.463 4.025 -1.305 1.00 0.00 C flip ATOM 408 CE1 HIS A 32 -13.449 4.082 -3.191 1.00 0.00 C flip ATOM 409 NE2 HIS A 32 -14.637 4.066 -2.614 1.00 0.00 N flip ATOM 0 H HIS A 32 -12.442 1.510 0.607 1.00 0.00 H new ATOM 0 HA HIS A 32 -10.623 3.464 -0.378 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -13.302 3.491 1.024 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -12.439 4.989 0.735 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -15.255 4.004 -0.571 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -13.269 4.115 -4.255 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -15.535 4.082 -3.097 1.00 0.00 H new ATOM 417 N GLY A 33 -9.195 3.424 1.779 1.00 0.00 N ATOM 418 CA GLY A 33 -8.397 3.805 2.929 1.00 0.00 C ATOM 419 C GLY A 33 -7.539 2.666 3.443 1.00 0.00 C ATOM 420 O GLY A 33 -6.995 2.737 4.545 1.00 0.00 O ATOM 0 H GLY A 33 -8.675 2.967 1.029 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -7.757 4.645 2.661 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -9.056 4.148 3.727 1.00 0.00 H new ATOM 424 N ASP A 34 -7.418 1.611 2.644 1.00 0.00 N ATOM 425 CA ASP A 34 -6.621 0.451 3.025 1.00 0.00 C ATOM 426 C ASP A 34 -5.135 0.720 2.813 1.00 0.00 C ATOM 427 O ASP A 34 -4.750 1.764 2.286 1.00 0.00 O ATOM 428 CB ASP A 34 -7.050 -0.776 2.218 1.00 0.00 C ATOM 429 CG ASP A 34 -8.199 -1.523 2.867 1.00 0.00 C ATOM 430 OD1 ASP A 34 -8.754 -1.009 3.860 1.00 0.00 O ATOM 431 OD2 ASP A 34 -8.541 -2.622 2.382 1.00 0.00 O ATOM 0 H ASP A 34 -7.862 1.536 1.729 1.00 0.00 H new ATOM 0 HA ASP A 34 -6.789 0.257 4.084 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -7.343 -0.464 1.216 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -6.200 -1.449 2.106 1.00 0.00 H new ATOM 436 N THR A 35 -4.302 -0.229 3.229 1.00 0.00 N ATOM 437 CA THR A 35 -2.857 -0.094 3.087 1.00 0.00 C ATOM 438 C THR A 35 -2.222 -1.410 2.655 1.00 0.00 C ATOM 439 O THR A 35 -2.427 -2.448 3.287 1.00 0.00 O ATOM 440 CB THR A 35 -2.205 0.371 4.403 1.00 0.00 C ATOM 441 OG1 THR A 35 -2.773 -0.340 5.509 1.00 0.00 O ATOM 442 CG2 THR A 35 -2.395 1.867 4.603 1.00 0.00 C ATOM 0 H THR A 35 -4.603 -1.100 3.667 1.00 0.00 H new ATOM 0 HA THR A 35 -2.683 0.659 2.318 1.00 0.00 H new ATOM 0 HB THR A 35 -1.137 0.162 4.347 1.00 0.00 H new ATOM 0 HG1 THR A 35 -2.881 -1.284 5.270 1.00 0.00 H new ATOM 0 HG21 THR A 35 -1.926 2.171 5.539 1.00 0.00 H new ATOM 0 HG22 THR A 35 -1.935 2.406 3.775 1.00 0.00 H new ATOM 0 HG23 THR A 35 -3.460 2.097 4.639 1.00 0.00 H new ATOM 450 N LEU A 36 -1.449 -1.362 1.576 1.00 0.00 N ATOM 451 CA LEU A 36 -0.781 -2.552 1.059 1.00 0.00 C ATOM 452 C LEU A 36 0.733 -2.427 1.191 1.00 0.00 C ATOM 453 O LEU A 36 1.304 -1.365 0.942 1.00 0.00 O ATOM 454 CB LEU A 36 -1.160 -2.778 -0.405 1.00 0.00 C ATOM 455 CG LEU A 36 -2.656 -2.765 -0.721 1.00 0.00 C ATOM 456 CD1 LEU A 36 -2.887 -2.510 -2.202 1.00 0.00 C ATOM 457 CD2 LEU A 36 -3.302 -4.077 -0.297 1.00 0.00 C ATOM 0 H LEU A 36 -1.269 -0.512 1.042 1.00 0.00 H new ATOM 0 HA LEU A 36 -1.109 -3.408 1.649 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -0.675 -2.010 -1.008 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -0.751 -3.737 -0.722 1.00 0.00 H new ATOM 0 HG LEU A 36 -3.120 -1.955 -0.157 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -3.957 -2.504 -2.408 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -2.460 -1.545 -2.476 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -2.410 -3.297 -2.786 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -4.367 -4.050 -0.529 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -2.834 -4.903 -0.833 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -3.168 -4.219 0.775 1.00 0.00 H new ATOM 469 N THR A 37 1.380 -3.521 1.583 1.00 0.00 N ATOM 470 CA THR A 37 2.828 -3.535 1.747 1.00 0.00 C ATOM 471 C THR A 37 3.490 -4.440 0.714 1.00 0.00 C ATOM 472 O THR A 37 2.996 -5.529 0.422 1.00 0.00 O ATOM 473 CB THR A 37 3.230 -4.005 3.157 1.00 0.00 C ATOM 474 OG1 THR A 37 2.420 -3.351 4.141 1.00 0.00 O ATOM 475 CG2 THR A 37 4.698 -3.716 3.427 1.00 0.00 C ATOM 0 H THR A 37 0.923 -4.409 1.793 1.00 0.00 H new ATOM 0 HA THR A 37 3.172 -2.511 1.602 1.00 0.00 H new ATOM 0 HB THR A 37 3.073 -5.082 3.215 1.00 0.00 H new ATOM 0 HG1 THR A 37 2.681 -3.657 5.035 1.00 0.00 H new ATOM 0 HG21 THR A 37 4.958 -4.057 4.429 1.00 0.00 H new ATOM 0 HG22 THR A 37 5.313 -4.240 2.695 1.00 0.00 H new ATOM 0 HG23 THR A 37 4.878 -2.644 3.351 1.00 0.00 H new ATOM 483 N PHE A 38 4.610 -3.983 0.164 1.00 0.00 N ATOM 484 CA PHE A 38 5.339 -4.752 -0.837 1.00 0.00 C ATOM 485 C PHE A 38 6.721 -5.144 -0.322 1.00 0.00 C ATOM 486 O PHE A 38 7.309 -4.443 0.502 1.00 0.00 O ATOM 487 CB PHE A 38 5.475 -3.947 -2.131 1.00 0.00 C ATOM 488 CG PHE A 38 4.165 -3.430 -2.655 1.00 0.00 C ATOM 489 CD1 PHE A 38 3.678 -2.199 -2.247 1.00 0.00 C ATOM 490 CD2 PHE A 38 3.423 -4.176 -3.557 1.00 0.00 C ATOM 491 CE1 PHE A 38 2.473 -1.722 -2.728 1.00 0.00 C ATOM 492 CE2 PHE A 38 2.217 -3.704 -4.041 1.00 0.00 C ATOM 493 CZ PHE A 38 1.742 -2.475 -3.627 1.00 0.00 C ATOM 0 H PHE A 38 5.032 -3.084 0.395 1.00 0.00 H new ATOM 0 HA PHE A 38 4.774 -5.662 -1.041 1.00 0.00 H new ATOM 0 HB2 PHE A 38 6.146 -3.105 -1.957 1.00 0.00 H new ATOM 0 HB3 PHE A 38 5.940 -4.573 -2.892 1.00 0.00 H new ATOM 0 HD1 PHE A 38 4.246 -1.606 -1.546 1.00 0.00 H new ATOM 0 HD2 PHE A 38 3.791 -5.137 -3.886 1.00 0.00 H new ATOM 0 HE1 PHE A 38 2.103 -0.761 -2.401 1.00 0.00 H new ATOM 0 HE2 PHE A 38 1.647 -4.296 -4.742 1.00 0.00 H new ATOM 0 HZ PHE A 38 0.801 -2.103 -4.005 1.00 0.00 H new ATOM 503 N GLU A 39 7.233 -6.268 -0.813 1.00 0.00 N ATOM 504 CA GLU A 39 8.544 -6.754 -0.400 1.00 0.00 C ATOM 505 C GLU A 39 9.215 -7.533 -1.528 1.00 0.00 C ATOM 506 O GLU A 39 8.544 -8.130 -2.371 1.00 0.00 O ATOM 507 CB GLU A 39 8.418 -7.640 0.841 1.00 0.00 C ATOM 508 CG GLU A 39 9.689 -7.710 1.670 1.00 0.00 C ATOM 509 CD GLU A 39 9.465 -8.345 3.029 1.00 0.00 C ATOM 510 OE1 GLU A 39 9.515 -9.590 3.117 1.00 0.00 O ATOM 511 OE2 GLU A 39 9.238 -7.598 4.003 1.00 0.00 O ATOM 0 H GLU A 39 6.760 -6.859 -1.497 1.00 0.00 H new ATOM 0 HA GLU A 39 9.163 -5.890 -0.159 1.00 0.00 H new ATOM 0 HB2 GLU A 39 7.607 -7.264 1.465 1.00 0.00 H new ATOM 0 HB3 GLU A 39 8.140 -8.647 0.531 1.00 0.00 H new ATOM 0 HG2 GLU A 39 10.442 -8.280 1.126 1.00 0.00 H new ATOM 0 HG3 GLU A 39 10.087 -6.704 1.804 1.00 0.00 H new ATOM 518 N CYS A 40 10.544 -7.521 -1.538 1.00 0.00 N ATOM 519 CA CYS A 40 11.308 -8.224 -2.562 1.00 0.00 C ATOM 520 C CYS A 40 12.257 -9.239 -1.931 1.00 0.00 C ATOM 521 O CYS A 40 12.756 -9.053 -0.822 1.00 0.00 O ATOM 522 CB CYS A 40 12.099 -7.228 -3.411 1.00 0.00 C ATOM 523 SG CYS A 40 11.242 -5.646 -3.695 1.00 0.00 S ATOM 0 H CYS A 40 11.114 -7.032 -0.848 1.00 0.00 H new ATOM 0 HA CYS A 40 10.606 -8.759 -3.202 1.00 0.00 H new ATOM 0 HB2 CYS A 40 13.053 -7.029 -2.923 1.00 0.00 H new ATOM 0 HB3 CYS A 40 12.323 -7.686 -4.375 1.00 0.00 H new ATOM 528 N PRO A 41 12.512 -10.339 -2.655 1.00 0.00 N ATOM 529 CA PRO A 41 13.403 -11.405 -2.187 1.00 0.00 C ATOM 530 C PRO A 41 14.864 -10.968 -2.156 1.00 0.00 C ATOM 531 O PRO A 41 15.180 -9.810 -2.424 1.00 0.00 O ATOM 532 CB PRO A 41 13.200 -12.516 -3.220 1.00 0.00 C ATOM 533 CG PRO A 41 12.753 -11.810 -4.453 1.00 0.00 C ATOM 534 CD PRO A 41 11.951 -10.627 -3.986 1.00 0.00 C ATOM 0 HA PRO A 41 13.175 -11.707 -1.165 1.00 0.00 H new ATOM 0 HB2 PRO A 41 14.123 -13.069 -3.393 1.00 0.00 H new ATOM 0 HB3 PRO A 41 12.455 -13.237 -2.884 1.00 0.00 H new ATOM 0 HG2 PRO A 41 13.607 -11.491 -5.051 1.00 0.00 H new ATOM 0 HG3 PRO A 41 12.151 -12.466 -5.082 1.00 0.00 H new ATOM 0 HD2 PRO A 41 12.059 -9.777 -4.660 1.00 0.00 H new ATOM 0 HD3 PRO A 41 10.887 -10.859 -3.932 1.00 0.00 H new ATOM 542 N ALA A 42 15.749 -11.902 -1.826 1.00 0.00 N ATOM 543 CA ALA A 42 17.177 -11.613 -1.762 1.00 0.00 C ATOM 544 C ALA A 42 17.717 -11.210 -3.130 1.00 0.00 C ATOM 545 O ALA A 42 17.074 -11.439 -4.154 1.00 0.00 O ATOM 546 CB ALA A 42 17.936 -12.819 -1.228 1.00 0.00 C ATOM 0 H ALA A 42 15.503 -12.865 -1.599 1.00 0.00 H new ATOM 0 HA ALA A 42 17.323 -10.775 -1.081 1.00 0.00 H new ATOM 0 HB1 ALA A 42 19.001 -12.589 -1.186 1.00 0.00 H new ATOM 0 HB2 ALA A 42 17.577 -13.061 -0.228 1.00 0.00 H new ATOM 0 HB3 ALA A 42 17.775 -13.672 -1.888 1.00 0.00 H new ATOM 552 N ALA A 43 18.901 -10.607 -3.139 1.00 0.00 N ATOM 553 CA ALA A 43 19.528 -10.173 -4.381 1.00 0.00 C ATOM 554 C ALA A 43 18.784 -8.987 -4.986 1.00 0.00 C ATOM 555 O ALA A 43 18.730 -8.833 -6.207 1.00 0.00 O ATOM 556 CB ALA A 43 19.586 -11.325 -5.374 1.00 0.00 C ATOM 0 H ALA A 43 19.445 -10.408 -2.300 1.00 0.00 H new ATOM 0 HA ALA A 43 20.545 -9.853 -4.153 1.00 0.00 H new ATOM 0 HB1 ALA A 43 20.057 -10.986 -6.297 1.00 0.00 H new ATOM 0 HB2 ALA A 43 20.168 -12.143 -4.949 1.00 0.00 H new ATOM 0 HB3 ALA A 43 18.575 -11.672 -5.588 1.00 0.00 H new ATOM 562 N PHE A 44 18.212 -8.152 -4.126 1.00 0.00 N ATOM 563 CA PHE A 44 17.469 -6.981 -4.576 1.00 0.00 C ATOM 564 C PHE A 44 17.463 -5.895 -3.503 1.00 0.00 C ATOM 565 O PHE A 44 17.862 -6.133 -2.364 1.00 0.00 O ATOM 566 CB PHE A 44 16.033 -7.368 -4.933 1.00 0.00 C ATOM 567 CG PHE A 44 15.925 -8.163 -6.203 1.00 0.00 C ATOM 568 CD1 PHE A 44 16.086 -7.551 -7.435 1.00 0.00 C ATOM 569 CD2 PHE A 44 15.662 -9.523 -6.164 1.00 0.00 C ATOM 570 CE1 PHE A 44 15.987 -8.280 -8.605 1.00 0.00 C ATOM 571 CE2 PHE A 44 15.561 -10.257 -7.331 1.00 0.00 C ATOM 572 CZ PHE A 44 15.725 -9.635 -8.553 1.00 0.00 C ATOM 0 H PHE A 44 18.249 -8.264 -3.113 1.00 0.00 H new ATOM 0 HA PHE A 44 17.963 -6.587 -5.464 1.00 0.00 H new ATOM 0 HB2 PHE A 44 15.607 -7.947 -4.114 1.00 0.00 H new ATOM 0 HB3 PHE A 44 15.434 -6.462 -5.029 1.00 0.00 H new ATOM 0 HD1 PHE A 44 16.291 -6.492 -7.482 1.00 0.00 H new ATOM 0 HD2 PHE A 44 15.534 -10.015 -5.211 1.00 0.00 H new ATOM 0 HE1 PHE A 44 16.114 -7.790 -9.559 1.00 0.00 H new ATOM 0 HE2 PHE A 44 15.354 -11.316 -7.287 1.00 0.00 H new ATOM 0 HZ PHE A 44 15.649 -10.207 -9.466 1.00 0.00 H new ATOM 582 N GLU A 45 17.009 -4.704 -3.878 1.00 0.00 N ATOM 583 CA GLU A 45 16.952 -3.582 -2.949 1.00 0.00 C ATOM 584 C GLU A 45 15.679 -2.766 -3.156 1.00 0.00 C ATOM 585 O GLU A 45 15.363 -2.362 -4.276 1.00 0.00 O ATOM 586 CB GLU A 45 18.180 -2.684 -3.123 1.00 0.00 C ATOM 587 CG GLU A 45 19.489 -3.452 -3.201 1.00 0.00 C ATOM 588 CD GLU A 45 20.692 -2.540 -3.340 1.00 0.00 C ATOM 589 OE1 GLU A 45 20.850 -1.925 -4.416 1.00 0.00 O ATOM 590 OE2 GLU A 45 21.476 -2.441 -2.373 1.00 0.00 O ATOM 0 H GLU A 45 16.675 -4.491 -4.818 1.00 0.00 H new ATOM 0 HA GLU A 45 16.944 -3.984 -1.936 1.00 0.00 H new ATOM 0 HB2 GLU A 45 18.061 -2.092 -4.030 1.00 0.00 H new ATOM 0 HB3 GLU A 45 18.229 -1.983 -2.289 1.00 0.00 H new ATOM 0 HG2 GLU A 45 19.602 -4.062 -2.305 1.00 0.00 H new ATOM 0 HG3 GLU A 45 19.455 -4.135 -4.050 1.00 0.00 H new ATOM 597 N LEU A 46 14.952 -2.529 -2.070 1.00 0.00 N ATOM 598 CA LEU A 46 13.712 -1.763 -2.132 1.00 0.00 C ATOM 599 C LEU A 46 13.989 -0.309 -2.503 1.00 0.00 C ATOM 600 O LEU A 46 14.726 0.390 -1.809 1.00 0.00 O ATOM 601 CB LEU A 46 12.982 -1.828 -0.789 1.00 0.00 C ATOM 602 CG LEU A 46 11.500 -1.453 -0.812 1.00 0.00 C ATOM 603 CD1 LEU A 46 10.669 -2.597 -1.372 1.00 0.00 C ATOM 604 CD2 LEU A 46 11.023 -1.078 0.583 1.00 0.00 C ATOM 0 H LEU A 46 15.199 -2.856 -1.136 1.00 0.00 H new ATOM 0 HA LEU A 46 13.080 -2.202 -2.904 1.00 0.00 H new ATOM 0 HB2 LEU A 46 13.074 -2.841 -0.397 1.00 0.00 H new ATOM 0 HB3 LEU A 46 13.493 -1.167 -0.088 1.00 0.00 H new ATOM 0 HG LEU A 46 11.374 -0.587 -1.462 1.00 0.00 H new ATOM 0 HD11 LEU A 46 9.617 -2.312 -1.381 1.00 0.00 H new ATOM 0 HD12 LEU A 46 10.993 -2.819 -2.389 1.00 0.00 H new ATOM 0 HD13 LEU A 46 10.800 -3.481 -0.748 1.00 0.00 H new ATOM 0 HD21 LEU A 46 9.966 -0.814 0.547 1.00 0.00 H new ATOM 0 HD22 LEU A 46 11.163 -1.924 1.255 1.00 0.00 H new ATOM 0 HD23 LEU A 46 11.598 -0.226 0.947 1.00 0.00 H new ATOM 616 N VAL A 47 13.390 0.139 -3.602 1.00 0.00 N ATOM 617 CA VAL A 47 13.568 1.511 -4.064 1.00 0.00 C ATOM 618 C VAL A 47 12.225 2.209 -4.245 1.00 0.00 C ATOM 619 O VAL A 47 11.731 2.348 -5.363 1.00 0.00 O ATOM 620 CB VAL A 47 14.342 1.558 -5.395 1.00 0.00 C ATOM 621 CG1 VAL A 47 14.872 2.960 -5.655 1.00 0.00 C ATOM 622 CG2 VAL A 47 15.476 0.544 -5.387 1.00 0.00 C ATOM 0 H VAL A 47 12.778 -0.428 -4.189 1.00 0.00 H new ATOM 0 HA VAL A 47 14.144 2.031 -3.298 1.00 0.00 H new ATOM 0 HB VAL A 47 13.658 1.298 -6.203 1.00 0.00 H new ATOM 0 HG11 VAL A 47 15.416 2.974 -6.599 1.00 0.00 H new ATOM 0 HG12 VAL A 47 14.038 3.660 -5.706 1.00 0.00 H new ATOM 0 HG13 VAL A 47 15.542 3.252 -4.846 1.00 0.00 H new ATOM 0 HG21 VAL A 47 16.012 0.591 -6.335 1.00 0.00 H new ATOM 0 HG22 VAL A 47 16.161 0.771 -4.571 1.00 0.00 H new ATOM 0 HG23 VAL A 47 15.068 -0.457 -5.250 1.00 0.00 H new ATOM 632 N GLY A 48 11.638 2.648 -3.135 1.00 0.00 N ATOM 633 CA GLY A 48 10.357 3.327 -3.193 1.00 0.00 C ATOM 634 C GLY A 48 9.554 3.159 -1.918 1.00 0.00 C ATOM 635 O GLY A 48 10.048 2.611 -0.934 1.00 0.00 O ATOM 0 H GLY A 48 12.027 2.545 -2.198 1.00 0.00 H new ATOM 0 HA2 GLY A 48 10.520 4.389 -3.379 1.00 0.00 H new ATOM 0 HA3 GLY A 48 9.782 2.941 -4.035 1.00 0.00 H new ATOM 639 N GLU A 49 8.312 3.633 -1.936 1.00 0.00 N ATOM 640 CA GLU A 49 7.440 3.534 -0.772 1.00 0.00 C ATOM 641 C GLU A 49 7.164 2.075 -0.421 1.00 0.00 C ATOM 642 O GLU A 49 6.995 1.234 -1.305 1.00 0.00 O ATOM 643 CB GLU A 49 6.122 4.267 -1.030 1.00 0.00 C ATOM 644 CG GLU A 49 6.303 5.716 -1.447 1.00 0.00 C ATOM 645 CD GLU A 49 7.519 6.360 -0.809 1.00 0.00 C ATOM 646 OE1 GLU A 49 7.410 6.820 0.347 1.00 0.00 O ATOM 647 OE2 GLU A 49 8.580 6.402 -1.466 1.00 0.00 O ATOM 0 H GLU A 49 7.888 4.089 -2.744 1.00 0.00 H new ATOM 0 HA GLU A 49 7.948 4.002 0.071 1.00 0.00 H new ATOM 0 HB2 GLU A 49 5.569 3.740 -1.808 1.00 0.00 H new ATOM 0 HB3 GLU A 49 5.513 4.231 -0.127 1.00 0.00 H new ATOM 0 HG2 GLU A 49 6.396 5.769 -2.532 1.00 0.00 H new ATOM 0 HG3 GLU A 49 5.412 6.282 -1.175 1.00 0.00 H new ATOM 654 N ARG A 50 7.119 1.781 0.874 1.00 0.00 N ATOM 655 CA ARG A 50 6.865 0.424 1.342 1.00 0.00 C ATOM 656 C ARG A 50 5.367 0.147 1.418 1.00 0.00 C ATOM 657 O ARG A 50 4.932 -1.003 1.343 1.00 0.00 O ATOM 658 CB ARG A 50 7.505 0.207 2.714 1.00 0.00 C ATOM 659 CG ARG A 50 7.493 1.445 3.595 1.00 0.00 C ATOM 660 CD ARG A 50 8.729 2.302 3.369 1.00 0.00 C ATOM 661 NE ARG A 50 8.470 3.716 3.629 1.00 0.00 N ATOM 662 CZ ARG A 50 9.290 4.693 3.258 1.00 0.00 C ATOM 663 NH1 ARG A 50 10.415 4.411 2.615 1.00 0.00 N ATOM 664 NH2 ARG A 50 8.985 5.955 3.530 1.00 0.00 N ATOM 0 H ARG A 50 7.255 2.465 1.618 1.00 0.00 H new ATOM 0 HA ARG A 50 7.309 -0.269 0.628 1.00 0.00 H new ATOM 0 HB2 ARG A 50 6.980 -0.599 3.227 1.00 0.00 H new ATOM 0 HB3 ARG A 50 8.535 -0.121 2.577 1.00 0.00 H new ATOM 0 HG2 ARG A 50 6.599 2.032 3.387 1.00 0.00 H new ATOM 0 HG3 ARG A 50 7.442 1.147 4.642 1.00 0.00 H new ATOM 0 HD2 ARG A 50 9.534 1.956 4.018 1.00 0.00 H new ATOM 0 HD3 ARG A 50 9.072 2.179 2.342 1.00 0.00 H new ATOM 0 HE ARG A 50 7.613 3.967 4.122 1.00 0.00 H new ATOM 0 HH11 ARG A 50 10.653 3.442 2.404 1.00 0.00 H new ATOM 0 HH12 ARG A 50 11.043 5.163 2.331 1.00 0.00 H new ATOM 0 HH21 ARG A 50 8.120 6.176 4.024 1.00 0.00 H new ATOM 0 HH22 ARG A 50 9.615 6.705 3.245 1.00 0.00 H new ATOM 678 N VAL A 51 4.580 1.208 1.569 1.00 0.00 N ATOM 679 CA VAL A 51 3.131 1.080 1.655 1.00 0.00 C ATOM 680 C VAL A 51 2.438 2.362 1.208 1.00 0.00 C ATOM 681 O VAL A 51 3.044 3.434 1.193 1.00 0.00 O ATOM 682 CB VAL A 51 2.682 0.739 3.089 1.00 0.00 C ATOM 683 CG1 VAL A 51 3.438 1.587 4.101 1.00 0.00 C ATOM 684 CG2 VAL A 51 1.180 0.932 3.236 1.00 0.00 C ATOM 0 H VAL A 51 4.923 2.166 1.634 1.00 0.00 H new ATOM 0 HA VAL A 51 2.845 0.266 0.989 1.00 0.00 H new ATOM 0 HB VAL A 51 2.912 -0.308 3.284 1.00 0.00 H new ATOM 0 HG11 VAL A 51 3.108 1.332 5.108 1.00 0.00 H new ATOM 0 HG12 VAL A 51 4.507 1.395 4.010 1.00 0.00 H new ATOM 0 HG13 VAL A 51 3.242 2.642 3.911 1.00 0.00 H new ATOM 0 HG21 VAL A 51 0.880 0.687 4.255 1.00 0.00 H new ATOM 0 HG22 VAL A 51 0.924 1.970 3.022 1.00 0.00 H new ATOM 0 HG23 VAL A 51 0.659 0.278 2.537 1.00 0.00 H new ATOM 694 N ILE A 52 1.165 2.244 0.845 1.00 0.00 N ATOM 695 CA ILE A 52 0.389 3.395 0.399 1.00 0.00 C ATOM 696 C ILE A 52 -1.025 3.359 0.970 1.00 0.00 C ATOM 697 O ILE A 52 -1.424 2.386 1.610 1.00 0.00 O ATOM 698 CB ILE A 52 0.309 3.458 -1.138 1.00 0.00 C ATOM 699 CG1 ILE A 52 0.157 2.052 -1.721 1.00 0.00 C ATOM 700 CG2 ILE A 52 1.544 4.142 -1.705 1.00 0.00 C ATOM 701 CD1 ILE A 52 -0.285 2.042 -3.167 1.00 0.00 C ATOM 0 H ILE A 52 0.649 1.364 0.851 1.00 0.00 H new ATOM 0 HA ILE A 52 0.903 4.284 0.765 1.00 0.00 H new ATOM 0 HB ILE A 52 -0.567 4.043 -1.418 1.00 0.00 H new ATOM 0 HG12 ILE A 52 1.109 1.528 -1.637 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -0.567 1.496 -1.125 1.00 0.00 H new ATOM 0 HG21 ILE A 52 1.473 4.179 -2.792 1.00 0.00 H new ATOM 0 HG22 ILE A 52 1.611 5.156 -1.311 1.00 0.00 H new ATOM 0 HG23 ILE A 52 2.434 3.582 -1.419 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -0.372 1.012 -3.514 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -1.252 2.537 -3.255 1.00 0.00 H new ATOM 0 HD13 ILE A 52 0.450 2.569 -3.776 1.00 0.00 H new ATOM 713 N THR A 53 -1.780 4.426 0.731 1.00 0.00 N ATOM 714 CA THR A 53 -3.150 4.518 1.220 1.00 0.00 C ATOM 715 C THR A 53 -4.088 5.038 0.136 1.00 0.00 C ATOM 716 O THR A 53 -3.874 6.117 -0.418 1.00 0.00 O ATOM 717 CB THR A 53 -3.247 5.438 2.452 1.00 0.00 C ATOM 718 OG1 THR A 53 -2.214 5.112 3.389 1.00 0.00 O ATOM 719 CG2 THR A 53 -4.606 5.304 3.121 1.00 0.00 C ATOM 0 H THR A 53 -1.466 5.239 0.201 1.00 0.00 H new ATOM 0 HA THR A 53 -3.452 3.510 1.504 1.00 0.00 H new ATOM 0 HB THR A 53 -3.123 6.469 2.120 1.00 0.00 H new ATOM 0 HG1 THR A 53 -2.281 5.702 4.169 1.00 0.00 H new ATOM 0 HG21 THR A 53 -4.651 5.963 3.988 1.00 0.00 H new ATOM 0 HG22 THR A 53 -5.388 5.580 2.414 1.00 0.00 H new ATOM 0 HG23 THR A 53 -4.754 4.273 3.441 1.00 0.00 H new ATOM 727 N CYS A 54 -5.127 4.266 -0.162 1.00 0.00 N ATOM 728 CA CYS A 54 -6.098 4.649 -1.179 1.00 0.00 C ATOM 729 C CYS A 54 -6.971 5.802 -0.692 1.00 0.00 C ATOM 730 O CYS A 54 -7.457 5.789 0.439 1.00 0.00 O ATOM 731 CB CYS A 54 -6.976 3.452 -1.552 1.00 0.00 C ATOM 732 SG CYS A 54 -8.658 3.902 -2.088 1.00 0.00 S ATOM 0 H CYS A 54 -5.318 3.370 0.287 1.00 0.00 H new ATOM 0 HA CYS A 54 -5.551 4.979 -2.062 1.00 0.00 H new ATOM 0 HB2 CYS A 54 -6.489 2.893 -2.351 1.00 0.00 H new ATOM 0 HB3 CYS A 54 -7.046 2.785 -0.693 1.00 0.00 H new ATOM 737 N GLN A 55 -7.164 6.795 -1.553 1.00 0.00 N ATOM 738 CA GLN A 55 -7.978 7.955 -1.210 1.00 0.00 C ATOM 739 C GLN A 55 -9.414 7.775 -1.691 1.00 0.00 C ATOM 740 O GLN A 55 -9.768 6.730 -2.236 1.00 0.00 O ATOM 741 CB GLN A 55 -7.379 9.223 -1.821 1.00 0.00 C ATOM 742 CG GLN A 55 -5.860 9.262 -1.773 1.00 0.00 C ATOM 743 CD GLN A 55 -5.299 10.620 -2.147 1.00 0.00 C ATOM 744 OE1 GLN A 55 -4.879 11.391 -1.283 1.00 0.00 O ATOM 745 NE2 GLN A 55 -5.289 10.921 -3.441 1.00 0.00 N ATOM 0 H GLN A 55 -6.768 6.820 -2.493 1.00 0.00 H new ATOM 0 HA GLN A 55 -7.987 8.052 -0.124 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -7.704 9.305 -2.858 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -7.773 10.092 -1.294 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -5.525 8.999 -0.770 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -5.459 8.508 -2.451 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -5.647 10.252 -4.123 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -4.923 11.821 -3.752 1.00 0.00 H new ATOM 754 N GLN A 56 -10.235 8.799 -1.485 1.00 0.00 N ATOM 755 CA GLN A 56 -11.633 8.752 -1.896 1.00 0.00 C ATOM 756 C GLN A 56 -11.781 9.134 -3.365 1.00 0.00 C ATOM 757 O GLN A 56 -12.858 9.531 -3.808 1.00 0.00 O ATOM 758 CB GLN A 56 -12.475 9.687 -1.027 1.00 0.00 C ATOM 759 CG GLN A 56 -11.785 11.003 -0.703 1.00 0.00 C ATOM 760 CD GLN A 56 -12.766 12.132 -0.460 1.00 0.00 C ATOM 761 OE1 GLN A 56 -13.545 12.494 -1.342 1.00 0.00 O ATOM 762 NE2 GLN A 56 -12.733 12.697 0.741 1.00 0.00 N ATOM 0 H GLN A 56 -9.956 9.671 -1.036 1.00 0.00 H new ATOM 0 HA GLN A 56 -11.989 7.730 -1.767 1.00 0.00 H new ATOM 0 HB2 GLN A 56 -13.415 9.895 -1.538 1.00 0.00 H new ATOM 0 HB3 GLN A 56 -12.724 9.178 -0.096 1.00 0.00 H new ATOM 0 HG2 GLN A 56 -11.160 10.873 0.181 1.00 0.00 H new ATOM 0 HG3 GLN A 56 -11.122 11.273 -1.525 1.00 0.00 H new ATOM 0 HE21 GLN A 56 -12.071 12.365 1.443 1.00 0.00 H new ATOM 0 HE22 GLN A 56 -13.370 13.463 0.962 1.00 0.00 H new ATOM 771 N ASN A 57 -10.691 9.012 -4.116 1.00 0.00 N ATOM 772 CA ASN A 57 -10.699 9.346 -5.536 1.00 0.00 C ATOM 773 C ASN A 57 -10.267 8.149 -6.378 1.00 0.00 C ATOM 774 O ASN A 57 -9.527 8.297 -7.349 1.00 0.00 O ATOM 775 CB ASN A 57 -9.775 10.535 -5.807 1.00 0.00 C ATOM 776 CG ASN A 57 -10.092 11.726 -4.923 1.00 0.00 C ATOM 777 OD1 ASN A 57 -9.594 11.831 -3.802 1.00 0.00 O ATOM 778 ND2 ASN A 57 -10.924 12.631 -5.426 1.00 0.00 N ATOM 0 H ASN A 57 -9.791 8.684 -3.765 1.00 0.00 H new ATOM 0 HA ASN A 57 -11.718 9.616 -5.815 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -8.740 10.232 -5.646 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -9.862 10.829 -6.853 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -11.174 13.454 -4.878 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -11.313 12.503 -6.360 1.00 0.00 H new ATOM 785 N ASN A 58 -10.737 6.965 -5.999 1.00 0.00 N ATOM 786 CA ASN A 58 -10.400 5.743 -6.720 1.00 0.00 C ATOM 787 C ASN A 58 -8.946 5.768 -7.182 1.00 0.00 C ATOM 788 O ASN A 58 -8.611 5.229 -8.237 1.00 0.00 O ATOM 789 CB ASN A 58 -11.327 5.564 -7.924 1.00 0.00 C ATOM 790 CG ASN A 58 -12.783 5.801 -7.573 1.00 0.00 C ATOM 791 OD1 ASN A 58 -13.307 5.220 -6.623 1.00 0.00 O ATOM 792 ND2 ASN A 58 -13.444 6.659 -8.341 1.00 0.00 N ATOM 0 H ASN A 58 -11.352 6.826 -5.197 1.00 0.00 H new ATOM 0 HA ASN A 58 -10.532 4.901 -6.040 1.00 0.00 H new ATOM 0 HB2 ASN A 58 -11.030 6.254 -8.714 1.00 0.00 H new ATOM 0 HB3 ASN A 58 -11.211 4.556 -8.321 1.00 0.00 H new ATOM 0 HD21 ASN A 58 -14.426 6.859 -8.154 1.00 0.00 H new ATOM 0 HD22 ASN A 58 -12.969 7.118 -9.118 1.00 0.00 H new ATOM 799 N GLN A 59 -8.088 6.396 -6.385 1.00 0.00 N ATOM 800 CA GLN A 59 -6.670 6.490 -6.713 1.00 0.00 C ATOM 801 C GLN A 59 -5.817 6.478 -5.449 1.00 0.00 C ATOM 802 O GLN A 59 -6.221 7.003 -4.411 1.00 0.00 O ATOM 803 CB GLN A 59 -6.395 7.763 -7.516 1.00 0.00 C ATOM 804 CG GLN A 59 -6.800 7.660 -8.977 1.00 0.00 C ATOM 805 CD GLN A 59 -5.982 8.568 -9.875 1.00 0.00 C ATOM 806 OE1 GLN A 59 -5.250 8.101 -10.748 1.00 0.00 O ATOM 807 NE2 GLN A 59 -6.103 9.873 -9.665 1.00 0.00 N ATOM 0 H GLN A 59 -8.349 6.847 -5.508 1.00 0.00 H new ATOM 0 HA GLN A 59 -6.404 5.623 -7.317 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -6.930 8.595 -7.057 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -5.332 7.997 -7.458 1.00 0.00 H new ATOM 0 HG2 GLN A 59 -6.686 6.628 -9.310 1.00 0.00 H new ATOM 0 HG3 GLN A 59 -7.856 7.913 -9.076 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -6.722 10.216 -8.930 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -5.577 10.533 -10.239 1.00 0.00 H new ATOM 816 N TRP A 60 -4.637 5.875 -5.544 1.00 0.00 N ATOM 817 CA TRP A 60 -3.727 5.794 -4.407 1.00 0.00 C ATOM 818 C TRP A 60 -2.977 7.108 -4.215 1.00 0.00 C ATOM 819 O TRP A 60 -2.999 7.978 -5.085 1.00 0.00 O ATOM 820 CB TRP A 60 -2.733 4.649 -4.604 1.00 0.00 C ATOM 821 CG TRP A 60 -3.362 3.292 -4.504 1.00 0.00 C ATOM 822 CD1 TRP A 60 -3.765 2.497 -5.539 1.00 0.00 C ATOM 823 CD2 TRP A 60 -3.662 2.573 -3.303 1.00 0.00 C ATOM 824 NE1 TRP A 60 -4.297 1.327 -5.053 1.00 0.00 N ATOM 825 CE2 TRP A 60 -4.244 1.349 -3.684 1.00 0.00 C ATOM 826 CE3 TRP A 60 -3.493 2.843 -1.942 1.00 0.00 C ATOM 827 CZ2 TRP A 60 -4.658 0.400 -2.754 1.00 0.00 C ATOM 828 CZ3 TRP A 60 -3.905 1.900 -1.020 1.00 0.00 C ATOM 829 CH2 TRP A 60 -4.481 0.690 -1.428 1.00 0.00 C ATOM 0 H TRP A 60 -4.288 5.435 -6.396 1.00 0.00 H new ATOM 0 HA TRP A 60 -4.319 5.602 -3.512 1.00 0.00 H new ATOM 0 HB2 TRP A 60 -2.261 4.752 -5.581 1.00 0.00 H new ATOM 0 HB3 TRP A 60 -1.943 4.731 -3.858 1.00 0.00 H new ATOM 0 HD1 TRP A 60 -3.678 2.751 -6.585 1.00 0.00 H new ATOM 0 HE1 TRP A 60 -4.671 0.566 -5.619 1.00 0.00 H new ATOM 0 HE3 TRP A 60 -3.048 3.772 -1.617 1.00 0.00 H new ATOM 0 HZ2 TRP A 60 -5.103 -0.533 -3.068 1.00 0.00 H new ATOM 0 HZ3 TRP A 60 -3.781 2.099 0.034 1.00 0.00 H new ATOM 0 HH2 TRP A 60 -4.791 -0.027 -0.683 1.00 0.00 H new ATOM 840 N SER A 61 -2.315 7.244 -3.071 1.00 0.00 N ATOM 841 CA SER A 61 -1.561 8.454 -2.764 1.00 0.00 C ATOM 842 C SER A 61 -0.083 8.272 -3.097 1.00 0.00 C ATOM 843 O SER A 61 0.744 9.129 -2.788 1.00 0.00 O ATOM 844 CB SER A 61 -1.721 8.819 -1.287 1.00 0.00 C ATOM 845 OG SER A 61 -0.823 8.080 -0.478 1.00 0.00 O ATOM 0 H SER A 61 -2.285 6.532 -2.341 1.00 0.00 H new ATOM 0 HA SER A 61 -1.957 9.264 -3.376 1.00 0.00 H new ATOM 0 HB2 SER A 61 -1.543 9.886 -1.152 1.00 0.00 H new ATOM 0 HB3 SER A 61 -2.745 8.624 -0.970 1.00 0.00 H new ATOM 0 HG SER A 61 -0.944 8.333 0.461 1.00 0.00 H new ATOM 851 N GLY A 62 0.241 7.149 -3.730 1.00 0.00 N ATOM 852 CA GLY A 62 1.618 6.874 -4.095 1.00 0.00 C ATOM 853 C GLY A 62 1.734 5.776 -5.134 1.00 0.00 C ATOM 854 O GLY A 62 0.871 4.904 -5.225 1.00 0.00 O ATOM 0 H GLY A 62 -0.426 6.425 -3.997 1.00 0.00 H new ATOM 0 HA2 GLY A 62 2.077 7.784 -4.480 1.00 0.00 H new ATOM 0 HA3 GLY A 62 2.177 6.587 -3.204 1.00 0.00 H new ATOM 858 N ASN A 63 2.804 5.819 -5.921 1.00 0.00 N ATOM 859 CA ASN A 63 3.029 4.821 -6.961 1.00 0.00 C ATOM 860 C ASN A 63 3.622 3.545 -6.371 1.00 0.00 C ATOM 861 O ASN A 63 4.133 3.545 -5.251 1.00 0.00 O ATOM 862 CB ASN A 63 3.961 5.379 -8.039 1.00 0.00 C ATOM 863 CG ASN A 63 3.472 6.702 -8.597 1.00 0.00 C ATOM 864 OD1 ASN A 63 3.969 7.766 -8.227 1.00 0.00 O ATOM 865 ND2 ASN A 63 2.494 6.640 -9.493 1.00 0.00 N ATOM 0 H ASN A 63 3.529 6.534 -5.859 1.00 0.00 H new ATOM 0 HA ASN A 63 2.067 4.579 -7.412 1.00 0.00 H new ATOM 0 HB2 ASN A 63 4.959 5.511 -7.620 1.00 0.00 H new ATOM 0 HB3 ASN A 63 4.049 4.656 -8.850 1.00 0.00 H new ATOM 0 HD21 ASN A 63 2.124 7.497 -9.905 1.00 0.00 H new ATOM 0 HD22 ASN A 63 2.113 5.735 -9.770 1.00 0.00 H new ATOM 872 N LYS A 64 3.551 2.459 -7.133 1.00 0.00 N ATOM 873 CA LYS A 64 4.081 1.176 -6.688 1.00 0.00 C ATOM 874 C LYS A 64 5.604 1.214 -6.612 1.00 0.00 C ATOM 875 O LYS A 64 6.274 1.853 -7.423 1.00 0.00 O ATOM 876 CB LYS A 64 3.635 0.060 -7.636 1.00 0.00 C ATOM 877 CG LYS A 64 4.028 0.298 -9.084 1.00 0.00 C ATOM 878 CD LYS A 64 3.666 -0.888 -9.962 1.00 0.00 C ATOM 879 CE LYS A 64 4.423 -0.856 -11.281 1.00 0.00 C ATOM 880 NZ LYS A 64 4.068 0.338 -12.096 1.00 0.00 N ATOM 0 H LYS A 64 3.131 2.442 -8.062 1.00 0.00 H new ATOM 0 HA LYS A 64 3.689 0.975 -5.691 1.00 0.00 H new ATOM 0 HB2 LYS A 64 4.067 -0.883 -7.302 1.00 0.00 H new ATOM 0 HB3 LYS A 64 2.552 -0.046 -7.575 1.00 0.00 H new ATOM 0 HG2 LYS A 64 3.528 1.193 -9.455 1.00 0.00 H new ATOM 0 HG3 LYS A 64 5.100 0.483 -9.145 1.00 0.00 H new ATOM 0 HD2 LYS A 64 3.891 -1.815 -9.434 1.00 0.00 H new ATOM 0 HD3 LYS A 64 2.593 -0.884 -10.156 1.00 0.00 H new ATOM 0 HE2 LYS A 64 5.495 -0.856 -11.084 1.00 0.00 H new ATOM 0 HE3 LYS A 64 4.203 -1.761 -11.848 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 4.540 0.280 -13.021 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 3.038 0.370 -12.234 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 4.378 1.200 -11.603 1.00 0.00 H new ATOM 894 N PRO A 65 6.166 0.512 -5.617 1.00 0.00 N ATOM 895 CA PRO A 65 7.616 0.448 -5.413 1.00 0.00 C ATOM 896 C PRO A 65 8.320 -0.351 -6.505 1.00 0.00 C ATOM 897 O PRO A 65 7.695 -0.778 -7.476 1.00 0.00 O ATOM 898 CB PRO A 65 7.754 -0.258 -4.062 1.00 0.00 C ATOM 899 CG PRO A 65 6.508 -1.063 -3.926 1.00 0.00 C ATOM 900 CD PRO A 65 5.428 -0.275 -4.614 1.00 0.00 C ATOM 0 HA PRO A 65 8.075 1.436 -5.442 1.00 0.00 H new ATOM 0 HB2 PRO A 65 8.640 -0.892 -4.036 1.00 0.00 H new ATOM 0 HB3 PRO A 65 7.852 0.460 -3.248 1.00 0.00 H new ATOM 0 HG2 PRO A 65 6.626 -2.045 -4.384 1.00 0.00 H new ATOM 0 HG3 PRO A 65 6.263 -1.228 -2.877 1.00 0.00 H new ATOM 0 HD2 PRO A 65 4.689 -0.927 -5.079 1.00 0.00 H new ATOM 0 HD3 PRO A 65 4.892 0.367 -3.915 1.00 0.00 H new ATOM 908 N SER A 66 9.624 -0.549 -6.339 1.00 0.00 N ATOM 909 CA SER A 66 10.414 -1.294 -7.313 1.00 0.00 C ATOM 910 C SER A 66 11.634 -1.926 -6.652 1.00 0.00 C ATOM 911 O SER A 66 12.186 -1.386 -5.693 1.00 0.00 O ATOM 912 CB SER A 66 10.856 -0.374 -8.453 1.00 0.00 C ATOM 913 OG SER A 66 9.746 0.051 -9.225 1.00 0.00 O ATOM 0 H SER A 66 10.156 -0.204 -5.540 1.00 0.00 H new ATOM 0 HA SER A 66 9.790 -2.090 -7.719 1.00 0.00 H new ATOM 0 HB2 SER A 66 11.372 0.494 -8.044 1.00 0.00 H new ATOM 0 HB3 SER A 66 11.568 -0.897 -9.091 1.00 0.00 H new ATOM 0 HG SER A 66 8.919 -0.292 -8.826 1.00 0.00 H new ATOM 919 N CYS A 67 12.051 -3.076 -7.172 1.00 0.00 N ATOM 920 CA CYS A 67 13.206 -3.785 -6.634 1.00 0.00 C ATOM 921 C CYS A 67 14.365 -3.768 -7.626 1.00 0.00 C ATOM 922 O CYS A 67 14.270 -4.330 -8.718 1.00 0.00 O ATOM 923 CB CYS A 67 12.832 -5.229 -6.295 1.00 0.00 C ATOM 924 SG CYS A 67 11.127 -5.432 -5.687 1.00 0.00 S ATOM 0 H CYS A 67 11.606 -3.537 -7.966 1.00 0.00 H new ATOM 0 HA CYS A 67 13.522 -3.275 -5.724 1.00 0.00 H new ATOM 0 HB2 CYS A 67 12.965 -5.846 -7.184 1.00 0.00 H new ATOM 0 HB3 CYS A 67 13.523 -5.604 -5.540 1.00 0.00 H new ATOM 929 N SER A 68 15.459 -3.120 -7.239 1.00 0.00 N ATOM 930 CA SER A 68 16.636 -3.026 -8.095 1.00 0.00 C ATOM 931 C SER A 68 17.894 -3.438 -7.336 1.00 0.00 C ATOM 932 O SER A 68 18.015 -3.197 -6.136 1.00 0.00 O ATOM 933 CB SER A 68 16.792 -1.601 -8.629 1.00 0.00 C ATOM 934 OG SER A 68 17.902 -1.503 -9.504 1.00 0.00 O ATOM 0 H SER A 68 15.555 -2.652 -6.338 1.00 0.00 H new ATOM 0 HA SER A 68 16.500 -3.708 -8.935 1.00 0.00 H new ATOM 0 HB2 SER A 68 15.884 -1.305 -9.154 1.00 0.00 H new ATOM 0 HB3 SER A 68 16.919 -0.909 -7.796 1.00 0.00 H new ATOM 0 HG SER A 68 17.979 -0.583 -9.833 1.00 0.00 H new ATOM 940 N GLY A 69 18.829 -4.060 -8.047 1.00 0.00 N ATOM 941 CA GLY A 69 20.066 -4.496 -7.426 1.00 0.00 C ATOM 942 C GLY A 69 21.272 -4.277 -8.318 1.00 0.00 C ATOM 943 O GLY A 69 21.150 -3.874 -9.475 1.00 0.00 O ATOM 0 H GLY A 69 18.752 -4.270 -9.042 1.00 0.00 H new ATOM 0 HA2 GLY A 69 20.208 -3.957 -6.489 1.00 0.00 H new ATOM 0 HA3 GLY A 69 19.990 -5.554 -7.176 1.00 0.00 H new ATOM 947 N PRO A 70 22.470 -4.543 -7.776 1.00 0.00 N ATOM 948 CA PRO A 70 23.726 -4.378 -8.513 1.00 0.00 C ATOM 949 C PRO A 70 23.888 -5.413 -9.621 1.00 0.00 C ATOM 950 O PRO A 70 24.369 -6.521 -9.383 1.00 0.00 O ATOM 951 CB PRO A 70 24.797 -4.575 -7.437 1.00 0.00 C ATOM 952 CG PRO A 70 24.141 -5.420 -6.400 1.00 0.00 C ATOM 953 CD PRO A 70 22.690 -5.026 -6.402 1.00 0.00 C ATOM 0 HA PRO A 70 23.780 -3.412 -9.016 1.00 0.00 H new ATOM 0 HB2 PRO A 70 25.682 -5.064 -7.844 1.00 0.00 H new ATOM 0 HB3 PRO A 70 25.122 -3.621 -7.023 1.00 0.00 H new ATOM 0 HG2 PRO A 70 24.258 -6.479 -6.629 1.00 0.00 H new ATOM 0 HG3 PRO A 70 24.589 -5.254 -5.420 1.00 0.00 H new ATOM 0 HD2 PRO A 70 22.044 -5.871 -6.165 1.00 0.00 H new ATOM 0 HD3 PRO A 70 22.483 -4.250 -5.665 1.00 0.00 H new ATOM 961 N SER A 71 23.484 -5.044 -10.833 1.00 0.00 N ATOM 962 CA SER A 71 23.582 -5.942 -11.977 1.00 0.00 C ATOM 963 C SER A 71 24.941 -5.810 -12.657 1.00 0.00 C ATOM 964 O SER A 71 25.039 -5.831 -13.884 1.00 0.00 O ATOM 965 CB SER A 71 22.466 -5.646 -12.981 1.00 0.00 C ATOM 966 OG SER A 71 22.463 -4.278 -13.351 1.00 0.00 O ATOM 0 H SER A 71 23.086 -4.130 -11.047 1.00 0.00 H new ATOM 0 HA SER A 71 23.474 -6.965 -11.615 1.00 0.00 H new ATOM 0 HB2 SER A 71 22.597 -6.266 -13.868 1.00 0.00 H new ATOM 0 HB3 SER A 71 21.502 -5.911 -12.547 1.00 0.00 H new ATOM 0 HG SER A 71 21.742 -4.115 -13.994 1.00 0.00 H new ATOM 972 N SER A 72 25.989 -5.675 -11.850 1.00 0.00 N ATOM 973 CA SER A 72 27.343 -5.535 -12.372 1.00 0.00 C ATOM 974 C SER A 72 28.044 -6.889 -12.432 1.00 0.00 C ATOM 975 O SER A 72 27.466 -7.916 -12.080 1.00 0.00 O ATOM 976 CB SER A 72 28.150 -4.569 -11.503 1.00 0.00 C ATOM 977 OG SER A 72 27.637 -3.251 -11.594 1.00 0.00 O ATOM 0 H SER A 72 25.926 -5.660 -10.832 1.00 0.00 H new ATOM 0 HA SER A 72 27.277 -5.134 -13.383 1.00 0.00 H new ATOM 0 HB2 SER A 72 28.125 -4.901 -10.465 1.00 0.00 H new ATOM 0 HB3 SER A 72 29.194 -4.579 -11.816 1.00 0.00 H new ATOM 0 HG SER A 72 28.169 -2.653 -11.028 1.00 0.00 H new ATOM 983 N GLY A 73 29.295 -6.882 -12.883 1.00 0.00 N ATOM 984 CA GLY A 73 30.055 -8.114 -12.983 1.00 0.00 C ATOM 985 C GLY A 73 29.921 -8.770 -14.343 1.00 0.00 C ATOM 986 O GLY A 73 28.849 -9.257 -14.701 1.00 0.00 O ATOM 0 H GLY A 73 29.796 -6.045 -13.181 1.00 0.00 H new ATOM 0 HA2 GLY A 73 31.107 -7.905 -12.786 1.00 0.00 H new ATOM 0 HA3 GLY A 73 29.718 -8.808 -12.213 1.00 0.00 H new TER 990 GLY A 73