USER MOD reduce.3.24.130724 H: found=0, std=0, add=540, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 536 hydrogens (19 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 NoAdj-H: P 4 M3L H2 : P 4 M3L N : P 3 THR C :(H bumps) USER MOD Set 1.1: A 74 LYS NZ :NH3+ -134:sc= -0.027 (180deg=-0.214) USER MOD Set 1.2: A 78 ASN : amide:sc= -0.0133 K(o=-0.04,f=-1.1) USER MOD Set 2.1: A 61 GLN : amide:sc= -0.647 K(o=-0.65,f=-2.3) USER MOD Set 2.2: P 5 GLN : amide:sc= 0 X(o=-0.65,f=-0.65) USER MOD Set 3.1: A 54 TYR OH : rot 180:sc= -0.799 USER MOD Set 3.2: P 3 THR OG1 : rot 75:sc= -0.75 USER MOD Set 4.1: A 42 CYS SG : rot -98:sc= -60.6! USER MOD Set 4.2: A 73 CYS SG : rot -149:sc= -49.1! USER MOD Set 5.1: A 29 CYS SG : rot -127:sc= -38.9! USER MOD Set 5.2: A 31 CYS SG : rot -86:sc= -36.4! USER MOD Set 5.3: A 33 ASN : amide:sc= -6.33! C(o=-1.5e+02!,f=-1.6e+02!) USER MOD Set 5.4: A 36 TYR OH : rot 180:sc= -0.252 USER MOD Set 5.5: A 39 MET CE :methyl -128:sc= -10.3! (180deg=-10.7!) USER MOD Set 5.6: A 53 HIS : no HD1:sc= -14.6! C(o=-1.5e+02!,f=-1.8e+02!) USER MOD Set 5.7: A 56 CYS SG : rot 138:sc= -45.4! USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 TYR OH : rot 180:sc= -0.0828 USER MOD Single : A 35 SER OG : rot 134:sc= -0.699 USER MOD Single : A 44 ASN : amide:sc= -20.9! C(o=-21!,f=-27!) USER MOD Single : A 60 LYS NZ :NH3+ 165:sc= -0.0252 (180deg=-0.387) USER MOD Single : A 64 LYS NZ :NH3+ -123:sc= -0.94 (180deg=-2.89!) USER MOD Single : A 66 LYS NZ :NH3+ 154:sc= -0.101 (180deg=-0.673) USER MOD Single : A 68 TYR OH : rot 180:sc= 0 USER MOD Single : A 70 SER OG : rot 12:sc= 0.839 USER MOD Single : A 71 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 79 GLN : amide:sc= 0 K(o=0,f=-1.3) USER MOD Single : A 81 SER OG : rot 39:sc= 1.21 USER MOD Single : A 82 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 83 SER OG : rot 180:sc= 0 USER MOD Single : P 1 ALA N :NH3+ 173:sc= -0.595 (180deg=-0.665) USER MOD Single : P 6 THR OG1 : rot 36:sc= -0.842 USER MOD Single : P 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 24 -5.938 19.798 1.667 1.00 25.00 N ATOM 2 CA GLN A 24 -4.628 19.161 1.709 1.00 25.00 C ATOM 3 C GLN A 24 -4.685 17.804 1.013 1.00 25.00 C ATOM 4 O GLN A 24 -5.281 16.857 1.529 1.00 25.00 O ATOM 5 CB GLN A 24 -4.179 18.988 3.164 1.00 50.00 C ATOM 6 CG GLN A 24 -2.750 18.437 3.205 1.00 50.00 C ATOM 7 CD GLN A 24 -2.322 18.207 4.652 1.00 50.00 C ATOM 8 OE1 GLN A 24 -2.949 17.427 5.369 1.00 50.00 O ATOM 9 NE2 GLN A 24 -1.286 18.844 5.125 1.00 50.00 N ATOM 0 HA GLN A 24 -3.908 19.793 1.189 1.00 25.00 H new ATOM 0 HB2 GLN A 24 -4.225 19.945 3.684 1.00 50.00 H new ATOM 0 HB3 GLN A 24 -4.855 18.310 3.684 1.00 50.00 H new ATOM 0 HG2 GLN A 24 -2.696 17.502 2.648 1.00 50.00 H new ATOM 0 HG3 GLN A 24 -2.068 19.136 2.722 1.00 50.00 H new ATOM 0 HE21 GLN A 24 -0.768 19.490 4.529 1.00 50.00 H new ATOM 0 HE22 GLN A 24 -0.994 18.696 6.091 1.00 50.00 H new ATOM 18 N GLU A 25 -4.070 17.719 -0.164 1.00 50.00 N ATOM 19 CA GLU A 25 -4.063 16.476 -0.928 1.00 50.00 C ATOM 20 C GLU A 25 -2.636 15.960 -1.099 1.00 50.00 C ATOM 21 O GLU A 25 -1.757 16.687 -1.561 1.00 50.00 O ATOM 22 CB GLU A 25 -4.704 16.714 -2.298 1.00 50.00 C ATOM 23 CG GLU A 25 -6.155 17.167 -2.110 1.00 50.00 C ATOM 24 CD GLU A 25 -6.863 17.230 -3.461 1.00 50.00 C ATOM 25 OE1 GLU A 25 -6.581 18.148 -4.214 1.00 50.00 O ATOM 26 OE2 GLU A 25 -7.674 16.359 -3.724 1.00 50.00 O ATOM 0 H GLU A 25 -3.573 18.492 -0.607 1.00 50.00 H new ATOM 0 HA GLU A 25 -4.637 15.724 -0.386 1.00 50.00 H new ATOM 0 HB2 GLU A 25 -4.144 17.471 -2.847 1.00 50.00 H new ATOM 0 HB3 GLU A 25 -4.671 15.800 -2.891 1.00 50.00 H new ATOM 0 HG2 GLU A 25 -6.677 16.476 -1.449 1.00 50.00 H new ATOM 0 HG3 GLU A 25 -6.180 18.146 -1.632 1.00 50.00 H new ATOM 33 N GLU A 26 -2.412 14.705 -0.705 1.00 12.50 N ATOM 34 CA GLU A 26 -1.083 14.101 -0.803 1.00 12.50 C ATOM 35 C GLU A 26 -1.127 12.776 -1.566 1.00 12.50 C ATOM 36 O GLU A 26 -1.921 11.893 -1.240 1.00 12.50 O ATOM 37 CB GLU A 26 -0.538 13.843 0.607 1.00 12.50 C ATOM 38 CG GLU A 26 -0.343 15.171 1.347 1.00 12.50 C ATOM 39 CD GLU A 26 0.671 16.050 0.616 1.00 50.00 C ATOM 40 OE1 GLU A 26 1.767 15.573 0.358 1.00 50.00 O ATOM 41 OE2 GLU A 26 0.339 17.189 0.328 1.00 50.00 O ATOM 0 H GLU A 26 -3.129 14.091 -0.318 1.00 12.50 H new ATOM 0 HA GLU A 26 -0.437 14.792 -1.345 1.00 12.50 H new ATOM 0 HB2 GLU A 26 -1.228 13.207 1.161 1.00 12.50 H new ATOM 0 HB3 GLU A 26 0.410 13.309 0.547 1.00 12.50 H new ATOM 0 HG2 GLU A 26 -1.296 15.694 1.425 1.00 12.50 H new ATOM 0 HG3 GLU A 26 -0.000 14.980 2.364 1.00 12.50 H new ATOM 48 N VAL A 27 -0.252 12.639 -2.567 1.00 12.50 N ATOM 49 CA VAL A 27 -0.177 11.409 -3.358 1.00 12.50 C ATOM 50 C VAL A 27 0.602 10.356 -2.577 1.00 12.50 C ATOM 51 O VAL A 27 1.578 10.681 -1.900 1.00 12.50 O ATOM 52 CB VAL A 27 0.508 11.689 -4.706 1.00 16.66 C ATOM 53 CG1 VAL A 27 0.831 10.373 -5.424 1.00 16.66 C ATOM 54 CG2 VAL A 27 -0.426 12.522 -5.585 1.00 16.66 C ATOM 0 H VAL A 27 0.411 13.362 -2.847 1.00 12.50 H new ATOM 0 HA VAL A 27 -1.184 11.040 -3.553 1.00 12.50 H new ATOM 0 HB VAL A 27 1.435 12.232 -4.524 1.00 16.66 H new ATOM 0 HG11 VAL A 27 1.315 10.588 -6.377 1.00 16.66 H new ATOM 0 HG12 VAL A 27 1.499 9.775 -4.804 1.00 16.66 H new ATOM 0 HG13 VAL A 27 -0.091 9.820 -5.603 1.00 16.66 H new ATOM 0 HG21 VAL A 27 0.057 12.722 -6.541 1.00 16.66 H new ATOM 0 HG22 VAL A 27 -1.352 11.973 -5.754 1.00 16.66 H new ATOM 0 HG23 VAL A 27 -0.649 13.465 -5.087 1.00 16.66 H new ATOM 64 N TYR A 28 0.159 9.101 -2.652 1.00 12.50 N ATOM 65 CA TYR A 28 0.826 8.027 -1.919 1.00 12.50 C ATOM 66 C TYR A 28 1.163 6.840 -2.831 1.00 12.50 C ATOM 67 O TYR A 28 2.300 6.715 -3.290 1.00 12.50 O ATOM 68 CB TYR A 28 -0.062 7.565 -0.757 1.00 12.50 C ATOM 69 CG TYR A 28 -0.218 8.681 0.252 1.00 12.50 C ATOM 70 CD1 TYR A 28 0.862 9.043 1.067 1.00 12.50 C ATOM 71 CD2 TYR A 28 -1.445 9.344 0.382 1.00 12.50 C ATOM 72 CE1 TYR A 28 0.716 10.065 2.012 1.00 12.50 C ATOM 73 CE2 TYR A 28 -1.590 10.369 1.325 1.00 12.50 C ATOM 74 CZ TYR A 28 -0.508 10.728 2.140 1.00 12.50 C ATOM 75 OH TYR A 28 -0.650 11.737 3.070 1.00 12.50 O ATOM 0 H TYR A 28 -0.646 8.806 -3.204 1.00 12.50 H new ATOM 0 HA TYR A 28 1.766 8.419 -1.529 1.00 12.50 H new ATOM 0 HB2 TYR A 28 -1.040 7.265 -1.133 1.00 12.50 H new ATOM 0 HB3 TYR A 28 0.378 6.690 -0.278 1.00 12.50 H new ATOM 0 HD1 TYR A 28 1.809 8.533 0.966 1.00 12.50 H new ATOM 0 HD2 TYR A 28 -2.279 9.065 -0.245 1.00 12.50 H new ATOM 0 HE1 TYR A 28 1.549 10.341 2.642 1.00 12.50 H new ATOM 0 HE2 TYR A 28 -2.535 10.882 1.424 1.00 12.50 H new ATOM 0 HH TYR A 28 -1.562 12.094 3.029 1.00 12.50 H new ATOM 85 N CYS A 29 0.181 5.964 -3.073 1.00 12.50 N ATOM 86 CA CYS A 29 0.400 4.781 -3.915 1.00 12.50 C ATOM 87 C CYS A 29 0.964 5.163 -5.279 1.00 12.50 C ATOM 88 O CYS A 29 0.714 6.259 -5.783 1.00 12.50 O ATOM 89 CB CYS A 29 -0.911 3.980 -4.073 1.00 12.50 C ATOM 90 SG CYS A 29 -1.727 4.329 -5.681 1.00 12.50 S ATOM 0 H CYS A 29 -0.765 6.050 -2.702 1.00 12.50 H new ATOM 0 HA CYS A 29 1.137 4.150 -3.418 1.00 12.50 H new ATOM 0 HB2 CYS A 29 -0.698 2.914 -3.996 1.00 12.50 H new ATOM 0 HB3 CYS A 29 -1.591 4.229 -3.258 1.00 12.50 H new ATOM 0 HG CYS A 29 -2.960 4.686 -5.474 1.00 12.50 H new ATOM 95 N PHE A 30 1.741 4.246 -5.861 1.00 12.50 N ATOM 96 CA PHE A 30 2.361 4.482 -7.164 1.00 12.50 C ATOM 97 C PHE A 30 1.334 4.965 -8.181 1.00 12.50 C ATOM 98 O PHE A 30 1.687 5.557 -9.197 1.00 12.50 O ATOM 99 CB PHE A 30 3.014 3.199 -7.677 1.00 16.66 C ATOM 100 CG PHE A 30 3.811 3.507 -8.927 1.00 16.66 C ATOM 101 CD1 PHE A 30 5.026 4.196 -8.830 1.00 16.66 C ATOM 102 CD2 PHE A 30 3.336 3.101 -10.183 1.00 16.66 C ATOM 103 CE1 PHE A 30 5.766 4.479 -9.985 1.00 50.00 C ATOM 104 CE2 PHE A 30 4.078 3.382 -11.337 1.00 50.00 C ATOM 105 CZ PHE A 30 5.294 4.071 -11.237 1.00 50.00 C ATOM 0 H PHE A 30 1.954 3.337 -5.451 1.00 12.50 H new ATOM 0 HA PHE A 30 3.119 5.255 -7.038 1.00 12.50 H new ATOM 0 HB2 PHE A 30 3.665 2.778 -6.911 1.00 16.66 H new ATOM 0 HB3 PHE A 30 2.251 2.451 -7.893 1.00 16.66 H new ATOM 0 HD1 PHE A 30 5.393 4.509 -7.864 1.00 16.66 H new ATOM 0 HD2 PHE A 30 2.398 2.572 -10.260 1.00 16.66 H new ATOM 0 HE1 PHE A 30 6.702 5.013 -9.909 1.00 50.00 H new ATOM 0 HE2 PHE A 30 3.713 3.068 -12.304 1.00 50.00 H new ATOM 0 HZ PHE A 30 5.867 4.287 -12.127 1.00 50.00 H new ATOM 115 N CYS A 31 0.064 4.709 -7.893 1.00 12.50 N ATOM 116 CA CYS A 31 -1.012 5.128 -8.782 1.00 12.50 C ATOM 117 C CYS A 31 -0.912 6.632 -9.053 1.00 12.50 C ATOM 118 O CYS A 31 -1.549 7.151 -9.970 1.00 12.50 O ATOM 119 CB CYS A 31 -2.370 4.773 -8.170 1.00 12.50 C ATOM 120 SG CYS A 31 -2.157 4.321 -6.404 1.00 12.50 S ATOM 0 H CYS A 31 -0.245 4.216 -7.055 1.00 12.50 H new ATOM 0 HA CYS A 31 -0.917 4.601 -9.731 1.00 12.50 H new ATOM 0 HB2 CYS A 31 -3.051 5.619 -8.259 1.00 12.50 H new ATOM 0 HB3 CYS A 31 -2.819 3.943 -8.716 1.00 12.50 H new ATOM 0 HG CYS A 31 -1.862 3.058 -6.312 1.00 12.50 H new ATOM 125 N ARG A 32 -0.070 7.304 -8.266 1.00 12.50 N ATOM 126 CA ARG A 32 0.185 8.739 -8.418 1.00 12.50 C ATOM 127 C ARG A 32 -1.027 9.617 -8.077 1.00 12.50 C ATOM 128 O ARG A 32 -1.142 10.741 -8.569 1.00 12.50 O ATOM 129 CB ARG A 32 0.664 9.050 -9.848 1.00 12.50 C ATOM 130 CG ARG A 32 2.136 8.633 -10.025 1.00 12.50 C ATOM 131 CD ARG A 32 3.061 9.827 -9.758 1.00 50.00 C ATOM 132 NE ARG A 32 2.983 10.249 -8.363 1.00 50.00 N ATOM 133 CZ ARG A 32 3.757 11.227 -7.897 1.00 50.00 C ATOM 134 NH1 ARG A 32 4.601 11.825 -8.694 1.00 50.00 N ATOM 135 NH2 ARG A 32 3.672 11.590 -6.646 1.00 50.00 N ATOM 0 H ARG A 32 0.454 6.870 -7.506 1.00 12.50 H new ATOM 0 HA ARG A 32 0.965 8.984 -7.697 1.00 12.50 H new ATOM 0 HB2 ARG A 32 0.041 8.522 -10.570 1.00 12.50 H new ATOM 0 HB3 ARG A 32 0.554 10.115 -10.051 1.00 12.50 H new ATOM 0 HG2 ARG A 32 2.375 7.818 -9.342 1.00 12.50 H new ATOM 0 HG3 ARG A 32 2.296 8.258 -11.036 1.00 12.50 H new ATOM 0 HD2 ARG A 32 4.088 9.557 -10.003 1.00 50.00 H new ATOM 0 HD3 ARG A 32 2.786 10.657 -10.408 1.00 50.00 H new ATOM 0 HE ARG A 32 2.325 9.787 -7.735 1.00 50.00 H new ATOM 0 HH11 ARG A 32 4.667 11.543 -9.672 1.00 50.00 H new ATOM 0 HH12 ARG A 32 5.195 12.574 -8.339 1.00 50.00 H new ATOM 0 HH21 ARG A 32 3.012 11.124 -6.024 1.00 50.00 H new ATOM 0 HH22 ARG A 32 4.266 12.339 -6.291 1.00 50.00 H new ATOM 149 N ASN A 33 -1.909 9.132 -7.212 1.00 12.50 N ATOM 150 CA ASN A 33 -3.076 9.930 -6.810 1.00 12.50 C ATOM 151 C ASN A 33 -3.123 10.096 -5.291 1.00 12.50 C ATOM 152 O ASN A 33 -2.402 9.425 -4.556 1.00 12.50 O ATOM 153 CB ASN A 33 -4.387 9.306 -7.301 1.00 12.50 C ATOM 154 CG ASN A 33 -4.253 7.795 -7.404 1.00 12.50 C ATOM 155 OD1 ASN A 33 -4.452 7.231 -8.475 1.00 50.00 O ATOM 156 ND2 ASN A 33 -3.930 7.110 -6.345 1.00 50.00 N ATOM 0 H ASN A 33 -1.848 8.210 -6.779 1.00 12.50 H new ATOM 0 HA ASN A 33 -2.969 10.910 -7.275 1.00 12.50 H new ATOM 0 HB2 ASN A 33 -5.196 9.559 -6.616 1.00 12.50 H new ATOM 0 HB3 ASN A 33 -4.652 9.720 -8.274 1.00 12.50 H new ATOM 0 HD21 ASN A 33 -3.840 6.096 -6.402 1.00 50.00 H new ATOM 0 HD22 ASN A 33 -3.766 7.588 -5.459 1.00 50.00 H new ATOM 163 N VAL A 34 -3.970 11.020 -4.847 1.00 12.50 N ATOM 164 CA VAL A 34 -4.122 11.324 -3.429 1.00 12.50 C ATOM 165 C VAL A 34 -4.968 10.264 -2.712 1.00 12.50 C ATOM 166 O VAL A 34 -5.654 9.466 -3.350 1.00 12.50 O ATOM 167 CB VAL A 34 -4.762 12.708 -3.313 1.00 12.50 C ATOM 168 CG1 VAL A 34 -5.245 12.956 -1.885 1.00 12.50 C ATOM 169 CG2 VAL A 34 -3.728 13.771 -3.696 1.00 12.50 C ATOM 0 H VAL A 34 -4.568 11.577 -5.458 1.00 12.50 H new ATOM 0 HA VAL A 34 -3.145 11.318 -2.945 1.00 12.50 H new ATOM 0 HB VAL A 34 -5.619 12.762 -3.984 1.00 12.50 H new ATOM 0 HG11 VAL A 34 -5.698 13.945 -1.821 1.00 12.50 H new ATOM 0 HG12 VAL A 34 -5.983 12.201 -1.614 1.00 12.50 H new ATOM 0 HG13 VAL A 34 -4.399 12.899 -1.200 1.00 12.50 H new ATOM 0 HG21 VAL A 34 -4.177 14.761 -3.616 1.00 12.50 H new ATOM 0 HG22 VAL A 34 -2.872 13.705 -3.024 1.00 12.50 H new ATOM 0 HG23 VAL A 34 -3.398 13.604 -4.721 1.00 12.50 H new ATOM 179 N SER A 35 -4.887 10.269 -1.377 1.00 12.50 N ATOM 180 CA SER A 35 -5.616 9.315 -0.543 1.00 12.50 C ATOM 181 C SER A 35 -7.117 9.589 -0.561 1.00 12.50 C ATOM 182 O SER A 35 -7.610 10.375 0.245 1.00 12.50 O ATOM 183 CB SER A 35 -5.117 9.413 0.903 1.00 12.50 C ATOM 184 OG SER A 35 -5.890 8.561 1.740 1.00 12.50 O ATOM 0 H SER A 35 -4.318 10.931 -0.850 1.00 12.50 H new ATOM 0 HA SER A 35 -5.438 8.317 -0.945 1.00 12.50 H new ATOM 0 HB2 SER A 35 -4.065 9.131 0.954 1.00 12.50 H new ATOM 0 HB3 SER A 35 -5.188 10.443 1.253 1.00 12.50 H new ATOM 0 HG SER A 35 -5.294 8.048 2.325 1.00 12.50 H new ATOM 190 N TYR A 36 -7.846 8.923 -1.462 1.00 12.50 N ATOM 191 CA TYR A 36 -9.294 9.121 -1.520 1.00 12.50 C ATOM 192 C TYR A 36 -9.909 8.829 -0.151 1.00 12.50 C ATOM 193 O TYR A 36 -10.713 9.608 0.364 1.00 12.50 O ATOM 194 CB TYR A 36 -9.969 8.209 -2.563 1.00 12.50 C ATOM 195 CG TYR A 36 -8.961 7.533 -3.471 1.00 12.50 C ATOM 196 CD1 TYR A 36 -8.264 8.269 -4.439 1.00 12.50 C ATOM 197 CD2 TYR A 36 -8.749 6.153 -3.357 1.00 12.50 C ATOM 198 CE1 TYR A 36 -7.351 7.620 -5.288 1.00 12.50 C ATOM 199 CE2 TYR A 36 -7.846 5.507 -4.205 1.00 12.50 C ATOM 200 CZ TYR A 36 -7.146 6.238 -5.167 1.00 12.50 C ATOM 201 OH TYR A 36 -6.255 5.594 -6.000 1.00 12.50 O ATOM 0 H TYR A 36 -7.470 8.262 -2.141 1.00 12.50 H new ATOM 0 HA TYR A 36 -9.463 10.158 -1.812 1.00 12.50 H new ATOM 0 HB2 TYR A 36 -10.560 7.450 -2.051 1.00 12.50 H new ATOM 0 HB3 TYR A 36 -10.660 8.799 -3.166 1.00 12.50 H new ATOM 0 HD1 TYR A 36 -8.428 9.332 -4.532 1.00 12.50 H new ATOM 0 HD2 TYR A 36 -9.286 5.586 -2.611 1.00 12.50 H new ATOM 0 HE1 TYR A 36 -6.808 8.184 -6.032 1.00 12.50 H new ATOM 0 HE2 TYR A 36 -7.689 4.442 -4.116 1.00 12.50 H new ATOM 0 HH TYR A 36 -6.233 4.639 -5.780 1.00 12.50 H new ATOM 211 N GLY A 37 -9.530 7.693 0.427 1.00 16.66 N ATOM 212 CA GLY A 37 -10.050 7.297 1.730 1.00 16.66 C ATOM 213 C GLY A 37 -9.392 6.006 2.202 1.00 16.66 C ATOM 214 O GLY A 37 -8.591 6.014 3.138 1.00 16.66 O ATOM 0 H GLY A 37 -8.868 7.034 0.016 1.00 16.66 H new ATOM 0 HA2 GLY A 37 -9.869 8.090 2.456 1.00 16.66 H new ATOM 0 HA3 GLY A 37 -11.130 7.160 1.670 1.00 16.66 H new ATOM 218 N PRO A 38 -9.714 4.910 1.564 1.00 12.50 N ATOM 219 CA PRO A 38 -9.149 3.569 1.904 1.00 12.50 C ATOM 220 C PRO A 38 -7.657 3.503 1.588 1.00 12.50 C ATOM 221 O PRO A 38 -7.264 3.453 0.423 1.00 12.50 O ATOM 222 CB PRO A 38 -9.951 2.605 1.025 1.00 50.00 C ATOM 223 CG PRO A 38 -10.466 3.429 -0.107 1.00 50.00 C ATOM 224 CD PRO A 38 -10.654 4.839 0.438 1.00 50.00 C ATOM 0 HA PRO A 38 -9.229 3.333 2.965 1.00 12.50 H new ATOM 0 HB2 PRO A 38 -9.324 1.790 0.663 1.00 50.00 H new ATOM 0 HB3 PRO A 38 -10.770 2.153 1.585 1.00 50.00 H new ATOM 0 HG2 PRO A 38 -9.764 3.425 -0.941 1.00 50.00 H new ATOM 0 HG3 PRO A 38 -11.408 3.029 -0.482 1.00 50.00 H new ATOM 0 HD2 PRO A 38 -10.430 5.592 -0.317 1.00 50.00 H new ATOM 0 HD3 PRO A 38 -11.681 5.008 0.763 1.00 50.00 H new ATOM 232 N MET A 39 -6.833 3.533 2.635 1.00 12.50 N ATOM 233 CA MET A 39 -5.382 3.509 2.460 1.00 12.50 C ATOM 234 C MET A 39 -4.710 2.514 3.410 1.00 12.50 C ATOM 235 O MET A 39 -5.336 1.986 4.329 1.00 12.50 O ATOM 236 CB MET A 39 -4.822 4.909 2.725 1.00 12.50 C ATOM 237 CG MET A 39 -5.002 5.790 1.485 1.00 12.50 C ATOM 238 SD MET A 39 -3.616 6.939 1.369 1.00 12.50 S ATOM 239 CE MET A 39 -2.358 5.724 0.921 1.00 12.50 C ATOM 0 H MET A 39 -7.143 3.574 3.606 1.00 12.50 H new ATOM 0 HA MET A 39 -5.172 3.194 1.438 1.00 12.50 H new ATOM 0 HB2 MET A 39 -5.332 5.358 3.577 1.00 12.50 H new ATOM 0 HB3 MET A 39 -3.765 4.844 2.984 1.00 12.50 H new ATOM 0 HG2 MET A 39 -5.053 5.172 0.589 1.00 12.50 H new ATOM 0 HG3 MET A 39 -5.941 6.339 1.547 1.00 12.50 H new ATOM 0 HE1 MET A 39 -1.505 5.819 1.593 1.00 12.50 H new ATOM 0 HE2 MET A 39 -2.776 4.721 1.004 1.00 12.50 H new ATOM 0 HE3 MET A 39 -2.033 5.898 -0.105 1.00 12.50 H new ATOM 249 N VAL A 40 -3.420 2.277 3.171 1.00 12.50 N ATOM 250 CA VAL A 40 -2.634 1.357 3.996 1.00 12.50 C ATOM 251 C VAL A 40 -1.144 1.626 3.793 1.00 12.50 C ATOM 252 O VAL A 40 -0.727 2.055 2.717 1.00 12.50 O ATOM 253 CB VAL A 40 -2.945 -0.102 3.629 1.00 12.50 C ATOM 254 CG1 VAL A 40 -2.638 -0.337 2.145 1.00 12.50 C ATOM 255 CG2 VAL A 40 -2.086 -1.045 4.484 1.00 12.50 C ATOM 0 H VAL A 40 -2.895 2.710 2.411 1.00 12.50 H new ATOM 0 HA VAL A 40 -2.898 1.520 5.041 1.00 12.50 H new ATOM 0 HB VAL A 40 -4.000 -0.302 3.818 1.00 12.50 H new ATOM 0 HG11 VAL A 40 -2.859 -1.373 1.887 1.00 12.50 H new ATOM 0 HG12 VAL A 40 -3.252 0.328 1.537 1.00 12.50 H new ATOM 0 HG13 VAL A 40 -1.584 -0.133 1.955 1.00 12.50 H new ATOM 0 HG21 VAL A 40 -2.309 -2.079 4.221 1.00 12.50 H new ATOM 0 HG22 VAL A 40 -1.031 -0.843 4.300 1.00 12.50 H new ATOM 0 HG23 VAL A 40 -2.308 -0.883 5.539 1.00 12.50 H new ATOM 265 N ALA A 41 -0.354 1.375 4.832 1.00 12.50 N ATOM 266 CA ALA A 41 1.089 1.602 4.763 1.00 12.50 C ATOM 267 C ALA A 41 1.847 0.307 4.468 1.00 12.50 C ATOM 268 O ALA A 41 1.522 -0.751 5.007 1.00 12.50 O ATOM 269 CB ALA A 41 1.578 2.184 6.091 1.00 50.00 C ATOM 0 H ALA A 41 -0.684 1.016 5.728 1.00 12.50 H new ATOM 0 HA ALA A 41 1.282 2.302 3.950 1.00 12.50 H new ATOM 0 HB1 ALA A 41 2.654 2.353 6.040 1.00 50.00 H new ATOM 0 HB2 ALA A 41 1.071 3.129 6.283 1.00 50.00 H new ATOM 0 HB3 ALA A 41 1.359 1.484 6.898 1.00 50.00 H new ATOM 275 N CYS A 42 2.871 0.410 3.614 1.00 12.50 N ATOM 276 CA CYS A 42 3.694 -0.747 3.254 1.00 12.50 C ATOM 277 C CYS A 42 4.313 -1.369 4.511 1.00 12.50 C ATOM 278 O CYS A 42 5.298 -0.857 5.047 1.00 12.50 O ATOM 279 CB CYS A 42 4.813 -0.322 2.278 1.00 12.50 C ATOM 280 SG CYS A 42 5.035 -1.627 0.957 1.00 12.50 S ATOM 0 H CYS A 42 3.148 1.281 3.161 1.00 12.50 H new ATOM 0 HA CYS A 42 3.058 -1.487 2.767 1.00 12.50 H new ATOM 0 HB2 CYS A 42 4.563 0.634 1.818 1.00 12.50 H new ATOM 0 HB3 CYS A 42 5.747 -0.180 2.822 1.00 12.50 H new ATOM 0 HG CYS A 42 6.036 -2.395 1.270 1.00 12.50 H new ATOM 285 N ASP A 43 3.726 -2.474 4.978 1.00 12.50 N ATOM 286 CA ASP A 43 4.228 -3.156 6.169 1.00 12.50 C ATOM 287 C ASP A 43 5.409 -4.041 5.800 1.00 12.50 C ATOM 288 O ASP A 43 5.519 -5.181 6.256 1.00 12.50 O ATOM 289 CB ASP A 43 3.126 -4.017 6.789 1.00 12.50 C ATOM 290 CG ASP A 43 3.525 -4.426 8.205 1.00 12.50 C ATOM 291 OD1 ASP A 43 3.340 -3.624 9.105 1.00 12.50 O ATOM 292 OD2 ASP A 43 4.017 -5.531 8.367 1.00 12.50 O ATOM 0 H ASP A 43 2.909 -2.911 4.552 1.00 12.50 H new ATOM 0 HA ASP A 43 4.547 -2.405 6.892 1.00 12.50 H new ATOM 0 HB2 ASP A 43 2.188 -3.463 6.811 1.00 12.50 H new ATOM 0 HB3 ASP A 43 2.958 -4.904 6.178 1.00 12.50 H new ATOM 297 N ASN A 44 6.287 -3.514 4.959 1.00 12.50 N ATOM 298 CA ASN A 44 7.449 -4.272 4.521 1.00 12.50 C ATOM 299 C ASN A 44 8.713 -3.418 4.649 1.00 12.50 C ATOM 300 O ASN A 44 8.698 -2.226 4.328 1.00 12.50 O ATOM 301 CB ASN A 44 7.203 -4.762 3.076 1.00 12.50 C ATOM 302 CG ASN A 44 8.384 -4.477 2.149 1.00 12.50 C ATOM 303 OD1 ASN A 44 8.958 -3.400 2.190 1.00 12.50 O ATOM 304 ND2 ASN A 44 8.760 -5.379 1.284 1.00 12.50 N ATOM 0 H ASN A 44 6.218 -2.574 4.570 1.00 12.50 H new ATOM 0 HA ASN A 44 7.601 -5.147 5.153 1.00 12.50 H new ATOM 0 HB2 ASN A 44 7.006 -5.834 3.089 1.00 12.50 H new ATOM 0 HB3 ASN A 44 6.310 -4.279 2.680 1.00 12.50 H new ATOM 0 HD21 ASN A 44 9.531 -5.183 0.645 1.00 12.50 H new ATOM 0 HD22 ASN A 44 8.283 -6.280 1.247 1.00 12.50 H new ATOM 311 N PRO A 45 9.791 -3.998 5.127 1.00 12.50 N ATOM 312 CA PRO A 45 11.088 -3.277 5.317 1.00 12.50 C ATOM 313 C PRO A 45 11.489 -2.467 4.084 1.00 12.50 C ATOM 314 O PRO A 45 11.938 -1.325 4.204 1.00 12.50 O ATOM 315 CB PRO A 45 12.088 -4.401 5.608 1.00 25.00 C ATOM 316 CG PRO A 45 11.269 -5.507 6.189 1.00 25.00 C ATOM 317 CD PRO A 45 9.893 -5.412 5.535 1.00 25.00 C ATOM 0 HA PRO A 45 11.036 -2.539 6.117 1.00 12.50 H new ATOM 0 HB2 PRO A 45 12.596 -4.722 4.699 1.00 25.00 H new ATOM 0 HB3 PRO A 45 12.859 -4.073 6.305 1.00 25.00 H new ATOM 0 HG2 PRO A 45 11.728 -6.476 5.990 1.00 25.00 H new ATOM 0 HG3 PRO A 45 11.192 -5.406 7.272 1.00 25.00 H new ATOM 0 HD2 PRO A 45 9.810 -6.082 4.679 1.00 25.00 H new ATOM 0 HD3 PRO A 45 9.100 -5.685 6.231 1.00 25.00 H new ATOM 325 N ALA A 46 11.300 -3.052 2.899 1.00 12.50 N ATOM 326 CA ALA A 46 11.618 -2.362 1.649 1.00 12.50 C ATOM 327 C ALA A 46 10.513 -1.343 1.338 1.00 12.50 C ATOM 328 O ALA A 46 10.540 -0.232 1.868 1.00 12.50 O ATOM 329 CB ALA A 46 11.764 -3.379 0.510 1.00 50.00 C ATOM 0 H ALA A 46 10.931 -3.995 2.780 1.00 12.50 H new ATOM 0 HA ALA A 46 12.565 -1.832 1.751 1.00 12.50 H new ATOM 0 HB1 ALA A 46 12.001 -2.856 -0.417 1.00 50.00 H new ATOM 0 HB2 ALA A 46 12.566 -4.078 0.747 1.00 50.00 H new ATOM 0 HB3 ALA A 46 10.829 -3.926 0.389 1.00 50.00 H new ATOM 335 N CYS A 47 9.527 -1.741 0.517 1.00 12.50 N ATOM 336 CA CYS A 47 8.392 -0.870 0.177 1.00 12.50 C ATOM 337 C CYS A 47 8.848 0.590 0.014 1.00 12.50 C ATOM 338 O CYS A 47 8.878 1.349 0.983 1.00 12.50 O ATOM 339 CB CYS A 47 7.339 -0.951 1.295 1.00 12.50 C ATOM 340 SG CYS A 47 5.885 -1.987 0.809 1.00 12.50 S ATOM 0 H CYS A 47 9.494 -2.661 0.077 1.00 12.50 H new ATOM 0 HA CYS A 47 7.967 -1.207 -0.768 1.00 12.50 H new ATOM 0 HB2 CYS A 47 7.796 -1.367 2.193 1.00 12.50 H new ATOM 0 HB3 CYS A 47 7.000 0.054 1.546 1.00 12.50 H new ATOM 345 N PRO A 48 9.206 0.991 -1.184 1.00 12.50 N ATOM 346 CA PRO A 48 9.678 2.384 -1.472 1.00 12.50 C ATOM 347 C PRO A 48 8.854 3.462 -0.759 1.00 12.50 C ATOM 348 O PRO A 48 9.352 4.556 -0.496 1.00 12.50 O ATOM 349 CB PRO A 48 9.537 2.495 -2.990 1.00 25.00 C ATOM 350 CG PRO A 48 9.710 1.102 -3.499 1.00 25.00 C ATOM 351 CD PRO A 48 9.201 0.161 -2.401 1.00 25.00 C ATOM 0 HA PRO A 48 10.693 2.549 -1.111 1.00 12.50 H new ATOM 0 HB2 PRO A 48 8.563 2.898 -3.267 1.00 25.00 H new ATOM 0 HB3 PRO A 48 10.289 3.164 -3.408 1.00 25.00 H new ATOM 0 HG2 PRO A 48 9.150 0.956 -4.423 1.00 25.00 H new ATOM 0 HG3 PRO A 48 10.757 0.901 -3.725 1.00 25.00 H new ATOM 0 HD2 PRO A 48 8.201 -0.210 -2.626 1.00 25.00 H new ATOM 0 HD3 PRO A 48 9.847 -0.710 -2.292 1.00 25.00 H new ATOM 359 N PHE A 49 7.604 3.142 -0.440 1.00 12.50 N ATOM 360 CA PHE A 49 6.728 4.086 0.253 1.00 12.50 C ATOM 361 C PHE A 49 6.066 3.396 1.446 1.00 12.50 C ATOM 362 O PHE A 49 6.353 2.233 1.726 1.00 12.50 O ATOM 363 CB PHE A 49 5.659 4.617 -0.710 1.00 50.00 C ATOM 364 CG PHE A 49 6.119 5.922 -1.311 1.00 50.00 C ATOM 365 CD1 PHE A 49 6.161 7.082 -0.525 1.00 50.00 C ATOM 366 CD2 PHE A 49 6.493 5.975 -2.659 1.00 50.00 C ATOM 367 CE1 PHE A 49 6.582 8.292 -1.089 1.00 50.00 C ATOM 368 CE2 PHE A 49 6.913 7.186 -3.222 1.00 50.00 C ATOM 369 CZ PHE A 49 6.956 8.344 -2.436 1.00 50.00 C ATOM 0 H PHE A 49 7.174 2.241 -0.648 1.00 12.50 H new ATOM 0 HA PHE A 49 7.322 4.926 0.613 1.00 12.50 H new ATOM 0 HB2 PHE A 49 5.472 3.888 -1.499 1.00 50.00 H new ATOM 0 HB3 PHE A 49 4.718 4.761 -0.180 1.00 50.00 H new ATOM 0 HD1 PHE A 49 5.869 7.042 0.514 1.00 50.00 H new ATOM 0 HD2 PHE A 49 6.458 5.082 -3.265 1.00 50.00 H new ATOM 0 HE1 PHE A 49 6.618 9.186 -0.484 1.00 50.00 H new ATOM 0 HE2 PHE A 49 7.204 7.227 -4.261 1.00 50.00 H new ATOM 0 HZ PHE A 49 7.278 9.279 -2.870 1.00 50.00 H new ATOM 379 N GLU A 50 5.184 4.108 2.147 1.00 12.50 N ATOM 380 CA GLU A 50 4.500 3.528 3.303 1.00 12.50 C ATOM 381 C GLU A 50 3.056 4.012 3.369 1.00 12.50 C ATOM 382 O GLU A 50 2.512 4.231 4.448 1.00 12.50 O ATOM 383 CB GLU A 50 5.244 3.879 4.603 1.00 12.50 C ATOM 384 CG GLU A 50 6.004 2.639 5.093 1.00 12.50 C ATOM 385 CD GLU A 50 6.763 2.930 6.392 1.00 12.50 C ATOM 386 OE1 GLU A 50 6.653 4.036 6.897 1.00 12.50 O ATOM 387 OE2 GLU A 50 7.447 2.034 6.862 1.00 12.50 O ATOM 0 H GLU A 50 4.929 5.073 1.939 1.00 12.50 H new ATOM 0 HA GLU A 50 4.496 2.444 3.190 1.00 12.50 H new ATOM 0 HB2 GLU A 50 5.938 4.702 4.430 1.00 12.50 H new ATOM 0 HB3 GLU A 50 4.537 4.213 5.363 1.00 12.50 H new ATOM 0 HG2 GLU A 50 5.303 1.820 5.254 1.00 12.50 H new ATOM 0 HG3 GLU A 50 6.705 2.312 4.325 1.00 12.50 H new ATOM 394 N TRP A 51 2.443 4.166 2.198 1.00 12.50 N ATOM 395 CA TRP A 51 1.058 4.614 2.106 1.00 12.50 C ATOM 396 C TRP A 51 0.518 4.320 0.702 1.00 12.50 C ATOM 397 O TRP A 51 1.064 4.793 -0.297 1.00 12.50 O ATOM 398 CB TRP A 51 0.978 6.118 2.410 1.00 12.50 C ATOM 399 CG TRP A 51 1.039 6.359 3.892 1.00 12.50 C ATOM 400 CD1 TRP A 51 1.886 7.225 4.494 1.00 12.50 C ATOM 401 CD2 TRP A 51 0.242 5.758 4.966 1.00 12.50 C ATOM 402 NE1 TRP A 51 1.670 7.195 5.858 1.00 12.50 N ATOM 403 CE2 TRP A 51 0.671 6.306 6.201 1.00 12.50 C ATOM 404 CE3 TRP A 51 -0.792 4.802 4.994 1.00 12.50 C ATOM 405 CZ2 TRP A 51 0.095 5.924 7.413 1.00 12.50 C ATOM 406 CZ3 TRP A 51 -1.373 4.415 6.215 1.00 12.50 C ATOM 407 CH2 TRP A 51 -0.928 4.974 7.421 1.00 12.50 C ATOM 0 H TRP A 51 2.886 3.986 1.297 1.00 12.50 H new ATOM 0 HA TRP A 51 0.450 4.079 2.836 1.00 12.50 H new ATOM 0 HB2 TRP A 51 1.799 6.639 1.917 1.00 12.50 H new ATOM 0 HB3 TRP A 51 0.052 6.528 2.007 1.00 12.50 H new ATOM 0 HD1 TRP A 51 2.615 7.841 3.989 1.00 12.50 H new ATOM 0 HE1 TRP A 51 2.186 7.762 6.531 1.00 12.50 H new ATOM 0 HE3 TRP A 51 -1.141 4.363 4.071 1.00 12.50 H new ATOM 0 HZ2 TRP A 51 0.438 6.361 8.339 1.00 12.50 H new ATOM 0 HZ3 TRP A 51 -2.167 3.683 6.223 1.00 12.50 H new ATOM 0 HH2 TRP A 51 -1.376 4.670 8.355 1.00 12.50 H new ATOM 418 N PHE A 52 -0.536 3.507 0.631 1.00 12.50 N ATOM 419 CA PHE A 52 -1.128 3.129 -0.654 1.00 12.50 C ATOM 420 C PHE A 52 -2.640 2.987 -0.519 1.00 12.50 C ATOM 421 O PHE A 52 -3.134 2.364 0.418 1.00 12.50 O ATOM 422 CB PHE A 52 -0.526 1.805 -1.152 1.00 12.50 C ATOM 423 CG PHE A 52 0.984 1.902 -1.161 1.00 12.50 C ATOM 424 CD1 PHE A 52 1.681 1.980 0.049 1.00 12.50 C ATOM 425 CD2 PHE A 52 1.688 1.921 -2.373 1.00 12.50 C ATOM 426 CE1 PHE A 52 3.073 2.078 0.053 1.00 12.50 C ATOM 427 CE2 PHE A 52 3.087 2.017 -2.368 1.00 12.50 C ATOM 428 CZ PHE A 52 3.776 2.097 -1.153 1.00 12.50 C ATOM 0 H PHE A 52 -0.997 3.098 1.444 1.00 12.50 H new ATOM 0 HA PHE A 52 -0.907 3.914 -1.378 1.00 12.50 H new ATOM 0 HB2 PHE A 52 -0.843 0.985 -0.508 1.00 12.50 H new ATOM 0 HB3 PHE A 52 -0.892 1.583 -2.154 1.00 12.50 H new ATOM 0 HD1 PHE A 52 1.140 1.964 0.984 1.00 12.50 H new ATOM 0 HD2 PHE A 52 1.154 1.862 -3.310 1.00 12.50 H new ATOM 0 HE1 PHE A 52 3.607 2.139 0.990 1.00 12.50 H new ATOM 0 HE2 PHE A 52 3.632 2.029 -3.301 1.00 12.50 H new ATOM 0 HZ PHE A 52 4.853 2.174 -1.148 1.00 12.50 H new ATOM 438 N HIS A 53 -3.363 3.578 -1.463 1.00 12.50 N ATOM 439 CA HIS A 53 -4.825 3.531 -1.457 1.00 12.50 C ATOM 440 C HIS A 53 -5.327 2.155 -1.870 1.00 12.50 C ATOM 441 O HIS A 53 -4.592 1.372 -2.471 1.00 12.50 O ATOM 442 CB HIS A 53 -5.387 4.594 -2.412 1.00 12.50 C ATOM 443 CG HIS A 53 -4.311 5.596 -2.729 1.00 12.50 C ATOM 444 ND1 HIS A 53 -3.666 5.630 -3.954 1.00 12.50 N ATOM 445 CD2 HIS A 53 -3.723 6.573 -1.971 1.00 12.50 C ATOM 446 CE1 HIS A 53 -2.730 6.594 -3.891 1.00 12.50 C ATOM 447 NE2 HIS A 53 -2.721 7.199 -2.703 1.00 12.50 N ATOM 0 H HIS A 53 -2.962 4.097 -2.245 1.00 12.50 H new ATOM 0 HA HIS A 53 -5.168 3.734 -0.443 1.00 12.50 H new ATOM 0 HB2 HIS A 53 -5.744 4.124 -3.328 1.00 12.50 H new ATOM 0 HB3 HIS A 53 -6.242 5.093 -1.956 1.00 12.50 H new ATOM 0 HD2 HIS A 53 -3.997 6.820 -0.956 1.00 12.50 H new ATOM 0 HE1 HIS A 53 -2.066 6.847 -4.704 1.00 12.50 H new ATOM 0 HE2 HIS A 53 -2.111 7.957 -2.397 1.00 12.50 H new ATOM 456 N TYR A 54 -6.586 1.866 -1.547 1.00 12.50 N ATOM 457 CA TYR A 54 -7.165 0.575 -1.902 1.00 12.50 C ATOM 458 C TYR A 54 -7.605 0.604 -3.357 1.00 12.50 C ATOM 459 O TYR A 54 -7.617 -0.424 -4.036 1.00 12.50 O ATOM 460 CB TYR A 54 -8.348 0.239 -0.991 1.00 12.50 C ATOM 461 CG TYR A 54 -7.874 0.017 0.439 1.00 12.50 C ATOM 462 CD1 TYR A 54 -6.544 0.278 0.809 1.00 12.50 C ATOM 463 CD2 TYR A 54 -8.779 -0.457 1.395 1.00 12.50 C ATOM 464 CE1 TYR A 54 -6.130 0.067 2.126 1.00 12.50 C ATOM 465 CE2 TYR A 54 -8.359 -0.668 2.710 1.00 12.50 C ATOM 466 CZ TYR A 54 -7.037 -0.408 3.075 1.00 50.00 C ATOM 467 OH TYR A 54 -6.628 -0.619 4.372 1.00 50.00 O ATOM 0 H TYR A 54 -7.214 2.497 -1.049 1.00 12.50 H new ATOM 0 HA TYR A 54 -6.411 -0.201 -1.768 1.00 12.50 H new ATOM 0 HB2 TYR A 54 -9.076 1.049 -1.017 1.00 12.50 H new ATOM 0 HB3 TYR A 54 -8.853 -0.655 -1.356 1.00 12.50 H new ATOM 0 HD1 TYR A 54 -5.841 0.642 0.074 1.00 12.50 H new ATOM 0 HD2 TYR A 54 -9.802 -0.660 1.116 1.00 12.50 H new ATOM 0 HE1 TYR A 54 -5.108 0.271 2.410 1.00 12.50 H new ATOM 0 HE2 TYR A 54 -9.059 -1.033 3.447 1.00 12.50 H new ATOM 0 HH TYR A 54 -7.382 -0.949 4.903 1.00 50.00 H new ATOM 477 N GLY A 55 -7.913 1.808 -3.845 1.00 12.50 N ATOM 478 CA GLY A 55 -8.285 1.978 -5.242 1.00 12.50 C ATOM 479 C GLY A 55 -7.017 1.840 -6.070 1.00 12.50 C ATOM 480 O GLY A 55 -7.042 1.467 -7.244 1.00 12.50 O ATOM 0 H GLY A 55 -7.911 2.668 -3.296 1.00 12.50 H new ATOM 0 HA2 GLY A 55 -9.020 1.229 -5.537 1.00 12.50 H new ATOM 0 HA3 GLY A 55 -8.743 2.954 -5.401 1.00 12.50 H new ATOM 484 N CYS A 56 -5.898 2.120 -5.393 1.00 12.50 N ATOM 485 CA CYS A 56 -4.570 2.013 -5.977 1.00 12.50 C ATOM 486 C CYS A 56 -4.206 0.540 -6.106 1.00 12.50 C ATOM 487 O CYS A 56 -3.808 0.074 -7.175 1.00 12.50 O ATOM 488 CB CYS A 56 -3.562 2.700 -5.043 1.00 12.50 C ATOM 489 SG CYS A 56 -2.467 3.836 -5.968 1.00 12.50 S ATOM 0 H CYS A 56 -5.895 2.428 -4.421 1.00 12.50 H new ATOM 0 HA CYS A 56 -4.551 2.487 -6.958 1.00 12.50 H new ATOM 0 HB2 CYS A 56 -4.097 3.254 -4.272 1.00 12.50 H new ATOM 0 HB3 CYS A 56 -2.961 1.946 -4.535 1.00 12.50 H new ATOM 0 HG CYS A 56 -2.311 4.935 -5.291 1.00 12.50 H new ATOM 494 N VAL A 57 -4.340 -0.181 -4.996 1.00 12.50 N ATOM 495 CA VAL A 57 -4.014 -1.603 -4.968 1.00 12.50 C ATOM 496 C VAL A 57 -5.284 -2.464 -5.035 1.00 12.50 C ATOM 497 O VAL A 57 -6.210 -2.148 -5.782 1.00 12.50 O ATOM 498 CB VAL A 57 -3.210 -1.921 -3.703 1.00 12.50 C ATOM 499 CG1 VAL A 57 -1.971 -1.018 -3.647 1.00 12.50 C ATOM 500 CG2 VAL A 57 -4.072 -1.683 -2.456 1.00 12.50 C ATOM 0 H VAL A 57 -4.671 0.195 -4.107 1.00 12.50 H new ATOM 0 HA VAL A 57 -3.410 -1.840 -5.844 1.00 12.50 H new ATOM 0 HB VAL A 57 -2.903 -2.967 -3.729 1.00 12.50 H new ATOM 0 HG11 VAL A 57 -1.397 -1.243 -2.748 1.00 12.50 H new ATOM 0 HG12 VAL A 57 -1.352 -1.195 -4.526 1.00 12.50 H new ATOM 0 HG13 VAL A 57 -2.283 0.026 -3.627 1.00 12.50 H new ATOM 0 HG21 VAL A 57 -3.491 -1.912 -1.563 1.00 12.50 H new ATOM 0 HG22 VAL A 57 -4.388 -0.640 -2.426 1.00 12.50 H new ATOM 0 HG23 VAL A 57 -4.950 -2.327 -2.492 1.00 12.50 H new ATOM 510 N GLY A 58 -5.315 -3.561 -4.266 1.00 12.50 N ATOM 511 CA GLY A 58 -6.474 -4.455 -4.271 1.00 12.50 C ATOM 512 C GLY A 58 -6.677 -5.120 -2.909 1.00 12.50 C ATOM 513 O GLY A 58 -6.000 -6.097 -2.578 1.00 12.50 O ATOM 0 H GLY A 58 -4.560 -3.846 -3.642 1.00 12.50 H new ATOM 0 HA2 GLY A 58 -7.368 -3.891 -4.538 1.00 12.50 H new ATOM 0 HA3 GLY A 58 -6.340 -5.221 -5.034 1.00 12.50 H new ATOM 517 N LEU A 59 -7.635 -4.597 -2.136 1.00 12.50 N ATOM 518 CA LEU A 59 -7.965 -5.140 -0.814 1.00 12.50 C ATOM 519 C LEU A 59 -9.175 -4.409 -0.228 1.00 12.50 C ATOM 520 O LEU A 59 -9.761 -3.545 -0.881 1.00 12.50 O ATOM 521 CB LEU A 59 -6.777 -5.048 0.170 1.00 12.50 C ATOM 522 CG LEU A 59 -5.857 -3.841 -0.110 1.00 12.50 C ATOM 523 CD1 LEU A 59 -6.645 -2.628 -0.608 1.00 12.50 C ATOM 524 CD2 LEU A 59 -5.147 -3.444 1.187 1.00 12.50 C ATOM 0 H LEU A 59 -8.199 -3.792 -2.406 1.00 12.50 H new ATOM 0 HA LEU A 59 -8.201 -6.195 -0.952 1.00 12.50 H new ATOM 0 HB2 LEU A 59 -7.160 -4.978 1.188 1.00 12.50 H new ATOM 0 HB3 LEU A 59 -6.192 -5.966 0.112 1.00 12.50 H new ATOM 0 HG LEU A 59 -5.146 -4.137 -0.882 1.00 12.50 H new ATOM 0 HD11 LEU A 59 -5.960 -1.800 -0.793 1.00 12.50 H new ATOM 0 HD12 LEU A 59 -7.162 -2.885 -1.532 1.00 12.50 H new ATOM 0 HD13 LEU A 59 -7.375 -2.333 0.146 1.00 12.50 H new ATOM 0 HD21 LEU A 59 -4.494 -2.592 0.998 1.00 12.50 H new ATOM 0 HD22 LEU A 59 -5.888 -3.174 1.940 1.00 12.50 H new ATOM 0 HD23 LEU A 59 -4.552 -4.283 1.548 1.00 12.50 H new ATOM 536 N LYS A 60 -9.550 -4.767 1.003 1.00 12.50 N ATOM 537 CA LYS A 60 -10.702 -4.143 1.656 1.00 12.50 C ATOM 538 C LYS A 60 -10.496 -4.042 3.165 1.00 12.50 C ATOM 539 O LYS A 60 -10.454 -5.056 3.866 1.00 12.50 O ATOM 540 CB LYS A 60 -11.962 -4.963 1.371 1.00 50.00 C ATOM 541 CG LYS A 60 -12.248 -4.949 -0.132 1.00 50.00 C ATOM 542 CD LYS A 60 -13.433 -5.866 -0.440 1.00 50.00 C ATOM 543 CE LYS A 60 -13.833 -5.716 -1.912 1.00 50.00 C ATOM 544 NZ LYS A 60 -12.684 -6.089 -2.787 1.00 50.00 N ATOM 0 H LYS A 60 -9.078 -5.478 1.562 1.00 12.50 H new ATOM 0 HA LYS A 60 -10.813 -3.135 1.255 1.00 12.50 H new ATOM 0 HB2 LYS A 60 -11.828 -5.988 1.717 1.00 50.00 H new ATOM 0 HB3 LYS A 60 -12.810 -4.550 1.918 1.00 50.00 H new ATOM 0 HG2 LYS A 60 -12.467 -3.933 -0.461 1.00 50.00 H new ATOM 0 HG3 LYS A 60 -11.367 -5.280 -0.683 1.00 50.00 H new ATOM 0 HD2 LYS A 60 -13.168 -6.902 -0.229 1.00 50.00 H new ATOM 0 HD3 LYS A 60 -14.276 -5.615 0.203 1.00 50.00 H new ATOM 0 HE2 LYS A 60 -14.691 -6.351 -2.132 1.00 50.00 H new ATOM 0 HE3 LYS A 60 -14.137 -4.689 -2.113 1.00 50.00 H new ATOM 0 HZ1 LYS A 60 -13.021 -6.233 -3.760 1.00 50.00 H new ATOM 0 HZ2 LYS A 60 -11.977 -5.327 -2.775 1.00 50.00 H new ATOM 0 HZ3 LYS A 60 -12.252 -6.968 -2.437 1.00 50.00 H new ATOM 558 N GLN A 61 -10.374 -2.807 3.651 1.00 12.50 N ATOM 559 CA GLN A 61 -10.179 -2.544 5.080 1.00 12.50 C ATOM 560 C GLN A 61 -8.930 -3.242 5.630 1.00 12.50 C ATOM 561 O GLN A 61 -8.592 -3.066 6.801 1.00 12.50 O ATOM 562 CB GLN A 61 -11.414 -2.992 5.875 1.00 25.00 C ATOM 563 CG GLN A 61 -12.592 -2.060 5.566 1.00 25.00 C ATOM 564 CD GLN A 61 -12.337 -0.667 6.144 1.00 50.00 C ATOM 565 OE1 GLN A 61 -11.775 -0.536 7.233 1.00 50.00 O ATOM 566 NE2 GLN A 61 -12.722 0.386 5.475 1.00 50.00 N ATOM 0 H GLN A 61 -10.407 -1.967 3.073 1.00 12.50 H new ATOM 0 HA GLN A 61 -10.037 -1.469 5.194 1.00 12.50 H new ATOM 0 HB2 GLN A 61 -11.672 -4.019 5.616 1.00 25.00 H new ATOM 0 HB3 GLN A 61 -11.196 -2.977 6.943 1.00 25.00 H new ATOM 0 HG2 GLN A 61 -12.737 -1.992 4.488 1.00 25.00 H new ATOM 0 HG3 GLN A 61 -13.510 -2.472 5.986 1.00 25.00 H new ATOM 0 HE21 GLN A 61 -13.187 0.276 4.574 1.00 50.00 H new ATOM 0 HE22 GLN A 61 -12.558 1.319 5.853 1.00 50.00 H new ATOM 575 N ALA A 62 -8.255 -4.028 4.787 1.00 12.50 N ATOM 576 CA ALA A 62 -7.051 -4.749 5.202 1.00 12.50 C ATOM 577 C ALA A 62 -7.344 -5.643 6.412 1.00 12.50 C ATOM 578 O ALA A 62 -7.497 -5.153 7.533 1.00 12.50 O ATOM 579 CB ALA A 62 -5.926 -3.763 5.542 1.00 50.00 C ATOM 0 H ALA A 62 -8.522 -4.181 3.814 1.00 12.50 H new ATOM 0 HA ALA A 62 -6.731 -5.379 4.372 1.00 12.50 H new ATOM 0 HB1 ALA A 62 -5.038 -4.316 5.849 1.00 50.00 H new ATOM 0 HB2 ALA A 62 -5.693 -3.160 4.664 1.00 50.00 H new ATOM 0 HB3 ALA A 62 -6.247 -3.111 6.355 1.00 50.00 H new ATOM 585 N PRO A 63 -7.431 -6.937 6.203 1.00 16.66 N ATOM 586 CA PRO A 63 -7.712 -7.922 7.293 1.00 16.66 C ATOM 587 C PRO A 63 -6.895 -7.666 8.560 1.00 16.66 C ATOM 588 O PRO A 63 -5.874 -6.978 8.527 1.00 16.66 O ATOM 589 CB PRO A 63 -7.329 -9.262 6.666 1.00 16.66 C ATOM 590 CG PRO A 63 -7.546 -9.082 5.202 1.00 16.66 C ATOM 591 CD PRO A 63 -7.274 -7.607 4.899 1.00 16.66 C ATOM 0 HA PRO A 63 -8.749 -7.868 7.624 1.00 16.66 H new ATOM 0 HB2 PRO A 63 -6.291 -9.516 6.882 1.00 16.66 H new ATOM 0 HB3 PRO A 63 -7.944 -10.071 7.059 1.00 16.66 H new ATOM 0 HG2 PRO A 63 -6.878 -9.725 4.629 1.00 16.66 H new ATOM 0 HG3 PRO A 63 -8.565 -9.353 4.925 1.00 16.66 H new ATOM 0 HD2 PRO A 63 -6.273 -7.461 4.494 1.00 16.66 H new ATOM 0 HD3 PRO A 63 -7.976 -7.215 4.163 1.00 16.66 H new ATOM 599 N LYS A 64 -7.365 -8.232 9.674 1.00 25.00 N ATOM 600 CA LYS A 64 -6.697 -8.075 10.966 1.00 25.00 C ATOM 601 C LYS A 64 -5.193 -8.325 10.852 1.00 25.00 C ATOM 602 O LYS A 64 -4.409 -7.784 11.633 1.00 25.00 O ATOM 603 CB LYS A 64 -7.290 -9.054 11.985 1.00 25.00 C ATOM 604 CG LYS A 64 -8.732 -8.655 12.318 1.00 25.00 C ATOM 605 CD LYS A 64 -9.318 -9.649 13.329 1.00 25.00 C ATOM 606 CE LYS A 64 -8.603 -9.502 14.678 1.00 25.00 C ATOM 607 NZ LYS A 64 -7.434 -10.426 14.726 1.00 25.00 N ATOM 0 H LYS A 64 -8.208 -8.805 9.706 1.00 25.00 H new ATOM 0 HA LYS A 64 -6.855 -7.048 11.296 1.00 25.00 H new ATOM 0 HB2 LYS A 64 -7.268 -10.067 11.584 1.00 25.00 H new ATOM 0 HB3 LYS A 64 -6.686 -9.057 12.892 1.00 25.00 H new ATOM 0 HG2 LYS A 64 -8.756 -7.646 12.729 1.00 25.00 H new ATOM 0 HG3 LYS A 64 -9.336 -8.644 11.411 1.00 25.00 H new ATOM 0 HD2 LYS A 64 -10.386 -9.469 13.452 1.00 25.00 H new ATOM 0 HD3 LYS A 64 -9.207 -10.668 12.957 1.00 25.00 H new ATOM 0 HE2 LYS A 64 -8.272 -8.473 14.816 1.00 25.00 H new ATOM 0 HE3 LYS A 64 -9.291 -9.727 15.493 1.00 25.00 H new ATOM 0 HZ1 LYS A 64 -7.525 -11.058 15.547 1.00 25.00 H new ATOM 0 HZ2 LYS A 64 -7.403 -10.993 13.854 1.00 25.00 H new ATOM 0 HZ3 LYS A 64 -6.557 -9.873 14.810 1.00 25.00 H new ATOM 621 N GLY A 65 -4.798 -9.148 9.884 1.00 25.00 N ATOM 622 CA GLY A 65 -3.385 -9.463 9.685 1.00 25.00 C ATOM 623 C GLY A 65 -2.604 -8.238 9.217 1.00 25.00 C ATOM 624 O GLY A 65 -2.690 -7.168 9.820 1.00 25.00 O ATOM 0 H GLY A 65 -5.431 -9.606 9.229 1.00 25.00 H new ATOM 0 HA2 GLY A 65 -2.958 -9.835 10.617 1.00 25.00 H new ATOM 0 HA3 GLY A 65 -3.288 -10.261 8.949 1.00 25.00 H new ATOM 628 N LYS A 66 -1.837 -8.401 8.141 1.00 12.50 N ATOM 629 CA LYS A 66 -1.043 -7.298 7.609 1.00 12.50 C ATOM 630 C LYS A 66 -1.097 -7.270 6.089 1.00 12.50 C ATOM 631 O LYS A 66 -0.885 -8.289 5.431 1.00 12.50 O ATOM 632 CB LYS A 66 0.421 -7.438 8.036 1.00 12.50 C ATOM 633 CG LYS A 66 0.529 -7.545 9.558 1.00 12.50 C ATOM 634 CD LYS A 66 2.008 -7.642 9.949 1.00 12.50 C ATOM 635 CE LYS A 66 2.140 -8.041 11.420 1.00 12.50 C ATOM 636 NZ LYS A 66 1.609 -9.421 11.610 1.00 12.50 N ATOM 0 H LYS A 66 -1.749 -9.277 7.626 1.00 12.50 H new ATOM 0 HA LYS A 66 -1.463 -6.374 8.006 1.00 12.50 H new ATOM 0 HB2 LYS A 66 0.858 -8.322 7.572 1.00 12.50 H new ATOM 0 HB3 LYS A 66 0.992 -6.578 7.685 1.00 12.50 H new ATOM 0 HG2 LYS A 66 0.071 -6.675 10.030 1.00 12.50 H new ATOM 0 HG3 LYS A 66 -0.012 -8.422 9.913 1.00 12.50 H new ATOM 0 HD2 LYS A 66 2.511 -8.376 9.319 1.00 12.50 H new ATOM 0 HD3 LYS A 66 2.500 -6.685 9.779 1.00 12.50 H new ATOM 0 HE2 LYS A 66 3.185 -7.996 11.728 1.00 12.50 H new ATOM 0 HE3 LYS A 66 1.592 -7.339 12.049 1.00 12.50 H new ATOM 0 HZ1 LYS A 66 2.067 -9.859 12.434 1.00 12.50 H new ATOM 0 HZ2 LYS A 66 0.582 -9.379 11.767 1.00 12.50 H new ATOM 0 HZ3 LYS A 66 1.807 -9.989 10.762 1.00 12.50 H new ATOM 650 N TRP A 67 -1.348 -6.087 5.541 1.00 99.99 N ATOM 651 CA TRP A 67 -1.386 -5.920 4.096 1.00 99.99 C ATOM 652 C TRP A 67 -0.043 -5.388 3.623 1.00 99.99 C ATOM 653 O TRP A 67 0.711 -4.800 4.400 1.00 99.99 O ATOM 654 CB TRP A 67 -2.500 -4.947 3.697 1.00 99.99 C ATOM 655 CG TRP A 67 -2.299 -4.479 2.282 1.00 99.99 C ATOM 656 CD1 TRP A 67 -1.736 -3.300 1.929 1.00 99.99 C ATOM 657 CD2 TRP A 67 -2.640 -5.155 1.036 1.00 99.99 C ATOM 658 NE1 TRP A 67 -1.727 -3.202 0.551 1.00 99.99 N ATOM 659 CE2 TRP A 67 -2.264 -4.323 -0.045 1.00 99.99 C ATOM 660 CE3 TRP A 67 -3.232 -6.394 0.741 1.00 99.99 C ATOM 661 CZ2 TRP A 67 -2.473 -4.703 -1.370 1.00 99.99 C ATOM 662 CZ3 TRP A 67 -3.441 -6.782 -0.593 1.00 99.99 C ATOM 663 CH2 TRP A 67 -3.061 -5.938 -1.646 1.00 99.99 C ATOM 0 H TRP A 67 -1.527 -5.235 6.073 1.00 99.99 H new ATOM 0 HA TRP A 67 -1.588 -6.884 3.629 1.00 99.99 H new ATOM 0 HB2 TRP A 67 -3.470 -5.435 3.792 1.00 99.99 H new ATOM 0 HB3 TRP A 67 -2.506 -4.092 4.373 1.00 99.99 H new ATOM 0 HD1 TRP A 67 -1.355 -2.556 2.614 1.00 99.99 H new ATOM 0 HE1 TRP A 67 -1.367 -2.398 0.037 1.00 99.99 H new ATOM 0 HE3 TRP A 67 -3.528 -7.052 1.544 1.00 99.99 H new ATOM 0 HZ2 TRP A 67 -2.182 -4.046 -2.177 1.00 99.99 H new ATOM 0 HZ3 TRP A 67 -3.897 -7.737 -0.809 1.00 99.99 H new ATOM 0 HH2 TRP A 67 -3.223 -6.243 -2.669 1.00 99.99 H new ATOM 674 N TYR A 68 0.248 -5.598 2.351 1.00 99.99 N ATOM 675 CA TYR A 68 1.499 -5.132 1.784 1.00 99.99 C ATOM 676 C TYR A 68 1.222 -4.038 0.761 1.00 99.99 C ATOM 677 O TYR A 68 0.484 -4.250 -0.198 1.00 99.99 O ATOM 678 CB TYR A 68 2.238 -6.311 1.160 1.00 99.99 C ATOM 679 CG TYR A 68 2.931 -7.071 2.271 1.00 99.99 C ATOM 680 CD1 TYR A 68 4.119 -6.571 2.819 1.00 99.99 C ATOM 681 CD2 TYR A 68 2.380 -8.262 2.767 1.00 99.99 C ATOM 682 CE1 TYR A 68 4.758 -7.261 3.858 1.00 99.99 C ATOM 683 CE2 TYR A 68 3.018 -8.950 3.808 1.00 99.99 C ATOM 684 CZ TYR A 68 4.207 -8.448 4.352 1.00 99.99 C ATOM 685 OH TYR A 68 4.834 -9.124 5.380 1.00 99.99 O ATOM 0 H TYR A 68 -0.362 -6.086 1.695 1.00 99.99 H new ATOM 0 HA TYR A 68 2.131 -4.707 2.563 1.00 99.99 H new ATOM 0 HB2 TYR A 68 1.541 -6.961 0.631 1.00 99.99 H new ATOM 0 HB3 TYR A 68 2.965 -5.960 0.427 1.00 99.99 H new ATOM 0 HD1 TYR A 68 4.543 -5.653 2.440 1.00 99.99 H new ATOM 0 HD2 TYR A 68 1.464 -8.649 2.346 1.00 99.99 H new ATOM 0 HE1 TYR A 68 5.676 -6.876 4.277 1.00 99.99 H new ATOM 0 HE2 TYR A 68 2.593 -9.866 4.190 1.00 99.99 H new ATOM 0 HH TYR A 68 4.320 -9.928 5.604 1.00 99.99 H new ATOM 695 N CYS A 69 1.798 -2.861 1.012 1.00 99.99 N ATOM 696 CA CYS A 69 1.617 -1.676 0.165 1.00 99.99 C ATOM 697 C CYS A 69 1.233 -2.002 -1.285 1.00 99.99 C ATOM 698 O CYS A 69 0.437 -1.290 -1.887 1.00 99.99 O ATOM 699 CB CYS A 69 2.892 -0.829 0.184 1.00 99.99 C ATOM 700 SG CYS A 69 4.369 -1.842 0.622 1.00 99.99 S ATOM 0 H CYS A 69 2.408 -2.700 1.814 1.00 99.99 H new ATOM 0 HA CYS A 69 0.778 -1.122 0.587 1.00 99.99 H new ATOM 0 HB2 CYS A 69 3.041 -0.371 -0.794 1.00 99.99 H new ATOM 0 HB3 CYS A 69 2.780 -0.017 0.903 1.00 99.99 H new ATOM 705 N SER A 70 1.792 -3.070 -1.831 1.00 99.99 N ATOM 706 CA SER A 70 1.494 -3.477 -3.200 1.00 99.99 C ATOM 707 C SER A 70 1.833 -4.950 -3.362 1.00 99.99 C ATOM 708 O SER A 70 2.588 -5.502 -2.561 1.00 99.99 O ATOM 709 CB SER A 70 2.309 -2.639 -4.192 1.00 99.99 C ATOM 710 OG SER A 70 1.766 -1.325 -4.257 1.00 99.99 O ATOM 0 H SER A 70 2.457 -3.674 -1.348 1.00 99.99 H new ATOM 0 HA SER A 70 0.435 -3.319 -3.404 1.00 99.99 H new ATOM 0 HB2 SER A 70 3.353 -2.598 -3.880 1.00 99.99 H new ATOM 0 HB3 SER A 70 2.289 -3.102 -5.179 1.00 99.99 H new ATOM 0 HG SER A 70 1.126 -1.199 -3.526 1.00 99.99 H new ATOM 716 N LYS A 71 1.282 -5.596 -4.392 1.00 99.99 N ATOM 717 CA LYS A 71 1.569 -7.012 -4.606 1.00 99.99 C ATOM 718 C LYS A 71 3.075 -7.230 -4.539 1.00 99.99 C ATOM 719 O LYS A 71 3.544 -8.298 -4.143 1.00 99.99 O ATOM 720 CB LYS A 71 1.026 -7.486 -5.959 1.00 99.99 C ATOM 721 CG LYS A 71 1.096 -9.020 -6.029 1.00 99.99 C ATOM 722 CD LYS A 71 0.520 -9.507 -7.363 1.00 99.99 C ATOM 723 CE LYS A 71 1.474 -9.138 -8.505 1.00 99.99 C ATOM 724 NZ LYS A 71 0.793 -8.196 -9.438 1.00 99.99 N ATOM 0 H LYS A 71 0.651 -5.174 -5.073 1.00 99.99 H new ATOM 0 HA LYS A 71 1.076 -7.594 -3.827 1.00 99.99 H new ATOM 0 HB2 LYS A 71 -0.004 -7.152 -6.087 1.00 99.99 H new ATOM 0 HB3 LYS A 71 1.607 -7.047 -6.770 1.00 99.99 H new ATOM 0 HG2 LYS A 71 2.130 -9.351 -5.927 1.00 99.99 H new ATOM 0 HG3 LYS A 71 0.538 -9.457 -5.201 1.00 99.99 H new ATOM 0 HD2 LYS A 71 0.373 -10.587 -7.334 1.00 99.99 H new ATOM 0 HD3 LYS A 71 -0.458 -9.057 -7.534 1.00 99.99 H new ATOM 0 HE2 LYS A 71 2.378 -8.679 -8.104 1.00 99.99 H new ATOM 0 HE3 LYS A 71 1.783 -10.036 -9.040 1.00 99.99 H new ATOM 0 HZ1 LYS A 71 1.440 -7.946 -10.213 1.00 99.99 H new ATOM 0 HZ2 LYS A 71 -0.057 -8.649 -9.830 1.00 99.99 H new ATOM 0 HZ3 LYS A 71 0.520 -7.335 -8.923 1.00 99.99 H new ATOM 738 N ASP A 72 3.822 -6.188 -4.901 1.00 99.99 N ATOM 739 CA ASP A 72 5.276 -6.239 -4.856 1.00 99.99 C ATOM 740 C ASP A 72 5.753 -5.919 -3.443 1.00 99.99 C ATOM 741 O ASP A 72 6.569 -6.640 -2.881 1.00 99.99 O ATOM 742 CB ASP A 72 5.868 -5.233 -5.846 1.00 99.99 C ATOM 743 CG ASP A 72 5.414 -5.556 -7.270 1.00 99.99 C ATOM 744 OD1 ASP A 72 5.121 -6.712 -7.536 1.00 99.99 O ATOM 745 OD2 ASP A 72 5.369 -4.642 -8.077 1.00 99.99 O ATOM 0 H ASP A 72 3.441 -5.300 -5.228 1.00 99.99 H new ATOM 0 HA ASP A 72 5.608 -7.240 -5.132 1.00 99.99 H new ATOM 0 HB2 ASP A 72 5.556 -4.223 -5.578 1.00 99.99 H new ATOM 0 HB3 ASP A 72 6.956 -5.256 -5.790 1.00 99.99 H new ATOM 750 N CYS A 73 5.212 -4.839 -2.873 1.00 12.50 N ATOM 751 CA CYS A 73 5.556 -4.424 -1.507 1.00 12.50 C ATOM 752 C CYS A 73 5.627 -5.655 -0.588 1.00 12.50 C ATOM 753 O CYS A 73 6.291 -5.626 0.446 1.00 12.50 O ATOM 754 CB CYS A 73 4.486 -3.443 -1.010 1.00 12.50 C ATOM 755 SG CYS A 73 5.149 -2.222 0.230 1.00 12.50 S ATOM 0 H CYS A 73 4.533 -4.234 -3.335 1.00 12.50 H new ATOM 0 HA CYS A 73 6.530 -3.936 -1.497 1.00 12.50 H new ATOM 0 HB2 CYS A 73 4.072 -2.902 -1.861 1.00 12.50 H new ATOM 0 HB3 CYS A 73 3.667 -4.003 -0.559 1.00 12.50 H new ATOM 0 HG CYS A 73 4.204 -1.888 1.058 1.00 12.50 H new ATOM 760 N LYS A 74 4.963 -6.748 -0.997 1.00 12.50 N ATOM 761 CA LYS A 74 4.989 -7.994 -0.227 1.00 12.50 C ATOM 762 C LYS A 74 6.173 -8.845 -0.675 1.00 12.50 C ATOM 763 O LYS A 74 6.980 -9.285 0.142 1.00 12.50 O ATOM 764 CB LYS A 74 3.698 -8.802 -0.432 1.00 16.66 C ATOM 765 CG LYS A 74 3.764 -10.088 0.407 1.00 16.66 C ATOM 766 CD LYS A 74 2.430 -10.838 0.321 1.00 50.00 C ATOM 767 CE LYS A 74 2.374 -11.923 1.404 1.00 50.00 C ATOM 768 NZ LYS A 74 3.500 -12.884 1.216 1.00 50.00 N ATOM 0 H LYS A 74 4.406 -6.791 -1.851 1.00 12.50 H new ATOM 0 HA LYS A 74 5.079 -7.736 0.828 1.00 12.50 H new ATOM 0 HB2 LYS A 74 2.833 -8.207 -0.139 1.00 16.66 H new ATOM 0 HB3 LYS A 74 3.573 -9.048 -1.486 1.00 16.66 H new ATOM 0 HG2 LYS A 74 4.573 -10.725 0.049 1.00 16.66 H new ATOM 0 HG3 LYS A 74 3.987 -9.844 1.446 1.00 16.66 H new ATOM 0 HD2 LYS A 74 1.602 -10.141 0.448 1.00 50.00 H new ATOM 0 HD3 LYS A 74 2.319 -11.289 -0.665 1.00 50.00 H new ATOM 0 HE2 LYS A 74 2.434 -11.467 2.392 1.00 50.00 H new ATOM 0 HE3 LYS A 74 1.421 -12.451 1.354 1.00 50.00 H new ATOM 0 HZ1 LYS A 74 3.143 -13.857 1.296 1.00 50.00 H new ATOM 0 HZ2 LYS A 74 3.921 -12.746 0.275 1.00 50.00 H new ATOM 0 HZ3 LYS A 74 4.223 -12.719 1.946 1.00 50.00 H new ATOM 782 N GLU A 75 6.260 -9.074 -1.986 1.00 12.50 N ATOM 783 CA GLU A 75 7.341 -9.875 -2.552 1.00 12.50 C ATOM 784 C GLU A 75 8.690 -9.196 -2.329 1.00 12.50 C ATOM 785 O GLU A 75 9.701 -9.866 -2.127 1.00 12.50 O ATOM 786 CB GLU A 75 7.107 -10.081 -4.052 1.00 50.00 C ATOM 787 CG GLU A 75 5.764 -10.787 -4.275 1.00 50.00 C ATOM 788 CD GLU A 75 5.801 -12.195 -3.682 1.00 50.00 C ATOM 789 OE1 GLU A 75 6.720 -12.932 -4.005 1.00 50.00 O ATOM 790 OE2 GLU A 75 4.905 -12.518 -2.917 1.00 50.00 O ATOM 0 H GLU A 75 5.596 -8.716 -2.673 1.00 12.50 H new ATOM 0 HA GLU A 75 7.352 -10.843 -2.050 1.00 12.50 H new ATOM 0 HB2 GLU A 75 7.113 -9.120 -4.566 1.00 50.00 H new ATOM 0 HB3 GLU A 75 7.916 -10.675 -4.478 1.00 50.00 H new ATOM 0 HG2 GLU A 75 4.962 -10.211 -3.813 1.00 50.00 H new ATOM 0 HG3 GLU A 75 5.546 -10.840 -5.342 1.00 50.00 H new ATOM 797 N ILE A 76 8.697 -7.863 -2.359 1.00 16.66 N ATOM 798 CA ILE A 76 9.929 -7.106 -2.152 1.00 16.66 C ATOM 799 C ILE A 76 10.503 -7.418 -0.770 1.00 16.66 C ATOM 800 O ILE A 76 11.721 -7.448 -0.587 1.00 16.66 O ATOM 801 CB ILE A 76 9.656 -5.598 -2.280 1.00 50.00 C ATOM 802 CG1 ILE A 76 9.073 -5.292 -3.669 1.00 50.00 C ATOM 803 CG2 ILE A 76 10.964 -4.819 -2.112 1.00 50.00 C ATOM 804 CD1 ILE A 76 8.418 -3.906 -3.662 1.00 50.00 C ATOM 0 H ILE A 76 7.869 -7.290 -2.523 1.00 16.66 H new ATOM 0 HA ILE A 76 10.653 -7.396 -2.914 1.00 16.66 H new ATOM 0 HB ILE A 76 8.947 -5.301 -1.507 1.00 50.00 H new ATOM 0 HG12 ILE A 76 9.861 -5.328 -4.421 1.00 50.00 H new ATOM 0 HG13 ILE A 76 8.339 -6.050 -3.941 1.00 50.00 H new ATOM 0 HG21 ILE A 76 10.766 -3.751 -2.203 1.00 50.00 H new ATOM 0 HG22 ILE A 76 11.387 -5.027 -1.129 1.00 50.00 H new ATOM 0 HG23 ILE A 76 11.671 -5.124 -2.884 1.00 50.00 H new ATOM 0 HD11 ILE A 76 8.006 -3.693 -4.649 1.00 50.00 H new ATOM 0 HD12 ILE A 76 7.618 -3.886 -2.922 1.00 50.00 H new ATOM 0 HD13 ILE A 76 9.164 -3.152 -3.410 1.00 50.00 H new ATOM 816 N ALA A 77 9.614 -7.663 0.194 1.00 50.00 N ATOM 817 CA ALA A 77 10.039 -7.988 1.554 1.00 50.00 C ATOM 818 C ALA A 77 10.667 -9.375 1.584 1.00 50.00 C ATOM 819 O ALA A 77 11.747 -9.570 2.143 1.00 50.00 O ATOM 820 CB ALA A 77 8.840 -7.946 2.508 1.00 50.00 C ATOM 0 H ALA A 77 8.603 -7.643 0.059 1.00 50.00 H new ATOM 0 HA ALA A 77 10.775 -7.251 1.876 1.00 50.00 H new ATOM 0 HB1 ALA A 77 9.170 -8.190 3.518 1.00 50.00 H new ATOM 0 HB2 ALA A 77 8.404 -6.947 2.500 1.00 50.00 H new ATOM 0 HB3 ALA A 77 8.093 -8.671 2.185 1.00 50.00 H new ATOM 826 N ASN A 78 9.979 -10.332 0.965 1.00 50.00 N ATOM 827 CA ASN A 78 10.467 -11.706 0.907 1.00 50.00 C ATOM 828 C ASN A 78 11.641 -11.807 -0.062 1.00 50.00 C ATOM 829 O ASN A 78 12.410 -12.768 -0.023 1.00 50.00 O ATOM 830 CB ASN A 78 9.342 -12.639 0.449 1.00 50.00 C ATOM 831 CG ASN A 78 8.141 -12.514 1.383 1.00 50.00 C ATOM 832 OD1 ASN A 78 8.289 -12.111 2.539 1.00 50.00 O ATOM 833 ND2 ASN A 78 6.953 -12.838 0.951 1.00 50.00 N ATOM 0 H ASN A 78 9.085 -10.181 0.498 1.00 50.00 H new ATOM 0 HA ASN A 78 10.800 -12.002 1.902 1.00 50.00 H new ATOM 0 HB2 ASN A 78 9.046 -12.391 -0.571 1.00 50.00 H new ATOM 0 HB3 ASN A 78 9.697 -13.670 0.437 1.00 50.00 H new ATOM 0 HD21 ASN A 78 6.146 -12.758 1.570 1.00 50.00 H new ATOM 0 HD22 ASN A 78 6.831 -13.171 -0.005 1.00 50.00 H new ATOM 840 N GLN A 79 11.766 -10.804 -0.932 1.00 25.00 N ATOM 841 CA GLN A 79 12.842 -10.772 -1.918 1.00 25.00 C ATOM 842 C GLN A 79 12.883 -12.081 -2.706 1.00 25.00 C ATOM 843 O GLN A 79 13.953 -12.632 -2.968 1.00 25.00 O ATOM 844 CB GLN A 79 14.185 -10.533 -1.217 1.00 25.00 C ATOM 845 CG GLN A 79 15.162 -9.855 -2.185 1.00 25.00 C ATOM 846 CD GLN A 79 16.490 -9.576 -1.486 1.00 50.00 C ATOM 847 OE1 GLN A 79 16.567 -9.601 -0.257 1.00 50.00 O ATOM 848 NE2 GLN A 79 17.549 -9.307 -2.202 1.00 50.00 N ATOM 0 H GLN A 79 11.135 -10.004 -0.972 1.00 25.00 H new ATOM 0 HA GLN A 79 12.655 -9.955 -2.615 1.00 25.00 H new ATOM 0 HB2 GLN A 79 14.040 -9.908 -0.336 1.00 25.00 H new ATOM 0 HB3 GLN A 79 14.599 -11.480 -0.872 1.00 25.00 H new ATOM 0 HG2 GLN A 79 15.327 -10.493 -3.053 1.00 25.00 H new ATOM 0 HG3 GLN A 79 14.733 -8.923 -2.552 1.00 25.00 H new ATOM 0 HE21 GLN A 79 17.485 -9.286 -3.220 1.00 50.00 H new ATOM 0 HE22 GLN A 79 18.440 -9.118 -1.743 1.00 50.00 H new ATOM 857 N ARG A 80 11.702 -12.575 -3.079 1.00 25.00 N ATOM 858 CA ARG A 80 11.601 -13.821 -3.831 1.00 25.00 C ATOM 859 C ARG A 80 11.809 -13.574 -5.324 1.00 25.00 C ATOM 860 O ARG A 80 10.971 -12.957 -5.984 1.00 25.00 O ATOM 861 CB ARG A 80 10.227 -14.458 -3.601 1.00 50.00 C ATOM 862 CG ARG A 80 10.180 -15.837 -4.268 1.00 50.00 C ATOM 863 CD ARG A 80 8.851 -16.524 -3.937 1.00 50.00 C ATOM 864 NE ARG A 80 7.738 -15.802 -4.548 1.00 50.00 N ATOM 865 CZ ARG A 80 7.505 -15.862 -5.858 1.00 50.00 C ATOM 866 NH1 ARG A 80 8.282 -16.571 -6.633 1.00 50.00 N ATOM 867 NH2 ARG A 80 6.499 -15.209 -6.369 1.00 50.00 N ATOM 0 H ARG A 80 10.807 -12.132 -2.873 1.00 25.00 H new ATOM 0 HA ARG A 80 12.380 -14.497 -3.480 1.00 25.00 H new ATOM 0 HB2 ARG A 80 10.034 -14.553 -2.533 1.00 50.00 H new ATOM 0 HB3 ARG A 80 9.445 -13.818 -4.011 1.00 50.00 H new ATOM 0 HG2 ARG A 80 10.288 -15.734 -5.348 1.00 50.00 H new ATOM 0 HG3 ARG A 80 11.013 -16.448 -3.921 1.00 50.00 H new ATOM 0 HD2 ARG A 80 8.867 -17.553 -4.297 1.00 50.00 H new ATOM 0 HD3 ARG A 80 8.716 -16.566 -2.856 1.00 50.00 H new ATOM 0 HE ARG A 80 7.125 -15.239 -3.958 1.00 50.00 H new ATOM 0 HH11 ARG A 80 9.071 -17.081 -6.235 1.00 50.00 H new ATOM 0 HH12 ARG A 80 8.100 -16.614 -7.636 1.00 50.00 H new ATOM 0 HH21 ARG A 80 5.892 -14.654 -5.766 1.00 50.00 H new ATOM 0 HH22 ARG A 80 6.319 -15.253 -7.372 1.00 50.00 H new ATOM 881 N SER A 81 12.929 -14.067 -5.848 1.00 25.00 N ATOM 882 CA SER A 81 13.250 -13.907 -7.265 1.00 25.00 C ATOM 883 C SER A 81 14.422 -14.814 -7.645 1.00 25.00 C ATOM 884 O SER A 81 15.433 -14.353 -8.177 1.00 25.00 O ATOM 885 CB SER A 81 13.598 -12.445 -7.567 1.00 50.00 C ATOM 886 OG SER A 81 12.413 -11.740 -7.914 1.00 50.00 O ATOM 0 H SER A 81 13.629 -14.580 -5.313 1.00 25.00 H new ATOM 0 HA SER A 81 12.379 -14.190 -7.855 1.00 25.00 H new ATOM 0 HB2 SER A 81 14.067 -11.984 -6.698 1.00 50.00 H new ATOM 0 HB3 SER A 81 14.318 -12.392 -8.383 1.00 50.00 H new ATOM 0 HG SER A 81 11.675 -12.041 -7.344 1.00 50.00 H new ATOM 892 N LYS A 82 14.273 -16.108 -7.365 1.00 50.00 N ATOM 893 CA LYS A 82 15.320 -17.079 -7.678 1.00 50.00 C ATOM 894 C LYS A 82 15.676 -17.025 -9.162 1.00 50.00 C ATOM 895 O LYS A 82 16.844 -17.140 -9.533 1.00 50.00 O ATOM 896 CB LYS A 82 14.846 -18.491 -7.310 1.00 50.00 C ATOM 897 CG LYS A 82 16.014 -19.479 -7.410 1.00 50.00 C ATOM 898 CD LYS A 82 16.930 -19.321 -6.191 1.00 50.00 C ATOM 899 CE LYS A 82 18.001 -20.417 -6.204 1.00 50.00 C ATOM 900 NZ LYS A 82 17.967 -21.160 -4.911 1.00 50.00 N ATOM 0 H LYS A 82 13.443 -16.506 -6.925 1.00 50.00 H new ATOM 0 HA LYS A 82 16.208 -16.831 -7.097 1.00 50.00 H new ATOM 0 HB2 LYS A 82 14.441 -18.495 -6.298 1.00 50.00 H new ATOM 0 HB3 LYS A 82 14.041 -18.799 -7.977 1.00 50.00 H new ATOM 0 HG2 LYS A 82 15.636 -20.500 -7.463 1.00 50.00 H new ATOM 0 HG3 LYS A 82 16.577 -19.300 -8.326 1.00 50.00 H new ATOM 0 HD2 LYS A 82 17.401 -18.338 -6.203 1.00 50.00 H new ATOM 0 HD3 LYS A 82 16.344 -19.382 -5.274 1.00 50.00 H new ATOM 0 HE2 LYS A 82 17.826 -21.102 -7.034 1.00 50.00 H new ATOM 0 HE3 LYS A 82 18.986 -19.976 -6.357 1.00 50.00 H new ATOM 0 HZ1 LYS A 82 18.694 -21.904 -4.919 1.00 50.00 H new ATOM 0 HZ2 LYS A 82 18.154 -20.502 -4.128 1.00 50.00 H new ATOM 0 HZ3 LYS A 82 17.030 -21.593 -4.784 1.00 50.00 H new ATOM 914 N SER A 83 14.658 -16.848 -10.002 1.00 50.00 N ATOM 915 CA SER A 83 14.866 -16.775 -11.445 1.00 50.00 C ATOM 916 C SER A 83 14.422 -15.415 -11.981 1.00 50.00 C ATOM 917 O SER A 83 13.302 -15.023 -11.694 1.00 0.00 O ATOM 918 CB SER A 83 14.076 -17.887 -12.141 1.00 50.00 C ATOM 919 OG SER A 83 14.572 -19.150 -11.718 1.00 50.00 O ATOM 0 H SER A 83 13.686 -16.753 -9.709 1.00 50.00 H new ATOM 0 HA SER A 83 15.929 -16.903 -11.650 1.00 50.00 H new ATOM 0 HB2 SER A 83 13.016 -17.801 -11.901 1.00 50.00 H new ATOM 0 HB3 SER A 83 14.167 -17.791 -13.223 1.00 50.00 H new ATOM 0 HG SER A 83 14.067 -19.864 -12.160 1.00 50.00 H new TER 925 SER A 83 ATOM 926 N ALA P 1 -0.701 -4.184 9.349 1.00 0.00 N ATOM 927 CA ALA P 1 -0.051 -3.025 8.671 1.00 0.00 C ATOM 928 C ALA P 1 -0.800 -1.743 9.024 1.00 0.00 C ATOM 929 O ALA P 1 -2.029 -1.703 8.957 1.00 0.00 O ATOM 930 CB ALA P 1 -0.092 -3.244 7.156 1.00 0.00 C ATOM 0 H1 ALA P 1 -0.267 -5.069 9.017 1.00 0.00 H new ATOM 0 H2 ALA P 1 -0.573 -4.101 10.378 1.00 0.00 H new ATOM 0 H3 ALA P 1 -1.717 -4.192 9.126 1.00 0.00 H new ATOM 0 HA ALA P 1 0.984 -2.938 9.001 1.00 0.00 H new ATOM 0 HB1 ALA P 1 0.381 -2.401 6.654 1.00 0.00 H new ATOM 0 HB2 ALA P 1 0.442 -4.161 6.906 1.00 0.00 H new ATOM 0 HB3 ALA P 1 -1.128 -3.326 6.828 1.00 0.00 H new ATOM 938 N ARG P 2 -0.056 -0.688 9.380 1.00 0.00 N ATOM 939 CA ARG P 2 -0.686 0.592 9.713 1.00 0.00 C ATOM 940 C ARG P 2 -1.646 0.953 8.586 1.00 0.00 C ATOM 941 O ARG P 2 -1.218 1.303 7.486 1.00 0.00 O ATOM 942 CB ARG P 2 0.366 1.705 9.890 1.00 0.00 C ATOM 943 CG ARG P 2 1.743 1.102 10.210 1.00 0.00 C ATOM 944 CD ARG P 2 2.538 0.941 8.911 1.00 0.00 C ATOM 945 NE ARG P 2 3.833 0.317 9.169 1.00 0.00 N ATOM 946 CZ ARG P 2 4.975 0.994 9.042 1.00 0.00 C ATOM 947 NH1 ARG P 2 4.963 2.269 8.748 1.00 0.00 N ATOM 948 NH2 ARG P 2 6.113 0.384 9.223 1.00 0.00 N ATOM 0 H ARG P 2 0.962 -0.695 9.444 1.00 0.00 H new ATOM 0 HA ARG P 2 -1.221 0.498 10.658 1.00 0.00 H new ATOM 0 HB2 ARG P 2 0.427 2.303 8.981 1.00 0.00 H new ATOM 0 HB3 ARG P 2 0.061 2.376 10.693 1.00 0.00 H new ATOM 0 HG2 ARG P 2 2.283 1.747 10.903 1.00 0.00 H new ATOM 0 HG3 ARG P 2 1.625 0.136 10.700 1.00 0.00 H new ATOM 0 HD2 ARG P 2 1.971 0.334 8.205 1.00 0.00 H new ATOM 0 HD3 ARG P 2 2.685 1.916 8.446 1.00 0.00 H new ATOM 0 HE ARG P 2 3.865 -0.662 9.454 1.00 0.00 H new ATOM 0 HH11 ARG P 2 4.075 2.753 8.614 1.00 0.00 H new ATOM 0 HH12 ARG P 2 5.841 2.779 8.653 1.00 0.00 H new ATOM 0 HH21 ARG P 2 6.128 -0.608 9.461 1.00 0.00 H new ATOM 0 HH22 ARG P 2 6.988 0.899 9.127 1.00 0.00 H new ATOM 962 N THR P 3 -2.942 0.796 8.842 1.00 0.00 N ATOM 963 CA THR P 3 -3.942 1.036 7.808 1.00 0.00 C ATOM 964 C THR P 3 -4.827 2.252 8.079 1.00 0.00 C ATOM 965 O THR P 3 -5.225 2.521 9.214 1.00 0.00 O ATOM 966 CB THR P 3 -4.815 -0.224 7.679 1.00 0.00 C ATOM 967 OG1 THR P 3 -4.219 -1.111 6.745 1.00 0.00 O ATOM 968 CG2 THR P 3 -6.222 0.142 7.202 1.00 0.00 C ATOM 0 H THR P 3 -3.320 0.507 9.744 1.00 0.00 H new ATOM 0 HA THR P 3 -3.410 1.253 6.882 1.00 0.00 H new ATOM 0 HB THR P 3 -4.890 -0.702 8.656 1.00 0.00 H new ATOM 0 HG1 THR P 3 -3.439 -1.541 7.154 1.00 0.00 H new ATOM 0 HG21 THR P 3 -6.824 -0.763 7.117 1.00 0.00 H new ATOM 0 HG22 THR P 3 -6.685 0.820 7.919 1.00 0.00 H new ATOM 0 HG23 THR P 3 -6.161 0.630 6.229 1.00 0.00 H new HETATM 976 N M3L P 4 -5.167 2.935 6.986 1.00 0.00 N HETATM 977 CA M3L P 4 -6.058 4.092 7.011 1.00 0.00 C HETATM 978 CB M3L P 4 -5.459 5.238 6.181 1.00 0.00 C HETATM 979 CG M3L P 4 -4.714 6.226 7.090 1.00 0.00 C HETATM 980 CD M3L P 4 -4.602 7.590 6.388 1.00 0.00 C HETATM 981 CE M3L P 4 -3.150 8.095 6.427 1.00 0.00 C HETATM 982 NZ M3L P 4 -2.695 8.469 5.047 1.00 0.00 N HETATM 983 C M3L P 4 -7.393 3.647 6.406 1.00 0.00 C HETATM 984 O M3L P 4 -7.507 2.504 5.968 1.00 0.00 O HETATM 985 CM1 M3L P 4 -3.546 9.580 4.514 1.00 0.00 C HETATM 986 CM2 M3L P 4 -2.804 7.279 4.147 1.00 0.00 C HETATM 987 CM3 M3L P 4 -1.272 8.926 5.103 1.00 0.00 C HETATM 0 HM33 M3L P 4 -1.194 9.792 5.760 1.00 0.00 H new HETATM 0 HM32 M3L P 4 -0.646 8.121 5.488 1.00 0.00 H new HETATM 0 HM31 M3L P 4 -0.938 9.199 4.102 1.00 0.00 H new HETATM 0 HM23 M3L P 4 -2.177 6.474 4.531 1.00 0.00 H new HETATM 0 HM22 M3L P 4 -3.841 6.945 4.110 1.00 0.00 H new HETATM 0 HM21 M3L P 4 -2.474 7.550 3.144 1.00 0.00 H new HETATM 0 HM13 M3L P 4 -4.586 9.255 4.474 1.00 0.00 H new HETATM 0 HM12 M3L P 4 -3.462 10.448 5.168 1.00 0.00 H new HETATM 0 HM11 M3L P 4 -3.210 9.847 3.512 1.00 0.00 H new HETATM 0 HG3 M3L P 4 -5.244 6.335 8.036 1.00 0.00 H new HETATM 0 HG2 M3L P 4 -3.720 5.843 7.323 1.00 0.00 H new HETATM 0 HE3 M3L P 4 -3.075 8.958 7.089 1.00 0.00 H new HETATM 0 HE2 M3L P 4 -2.499 7.322 6.836 1.00 0.00 H new HETATM 0 HD3 M3L P 4 -4.936 7.503 5.354 1.00 0.00 H new HETATM 0 HD2 M3L P 4 -5.258 8.312 6.875 1.00 0.00 H new HETATM 0 HB3 M3L P 4 -4.775 4.835 5.434 1.00 0.00 H new HETATM 0 HB2 M3L P 4 -6.251 5.757 5.641 1.00 0.00 H new HETATM 0 HA M3L P 4 -6.195 4.453 8.030 1.00 0.00 H new HETATM 0 H M3L P 4 -4.292 2.976 6.464 1.00 0.00 H new ATOM 1007 N GLN P 5 -8.400 4.519 6.366 1.00 0.00 N ATOM 1008 CA GLN P 5 -9.685 4.107 5.788 1.00 0.00 C ATOM 1009 C GLN P 5 -10.673 5.262 5.648 1.00 0.00 C ATOM 1010 O GLN P 5 -10.396 6.396 6.042 1.00 0.00 O ATOM 1011 CB GLN P 5 -10.315 3.005 6.650 1.00 0.00 C ATOM 1012 CG GLN P 5 -10.743 3.575 8.006 1.00 0.00 C ATOM 1013 CD GLN P 5 -11.501 2.515 8.798 1.00 0.00 C ATOM 1014 OE1 GLN P 5 -12.673 2.253 8.524 1.00 0.00 O ATOM 1015 NE2 GLN P 5 -10.897 1.882 9.766 1.00 0.00 N ATOM 0 H GLN P 5 -8.360 5.478 6.711 1.00 0.00 H new ATOM 0 HA GLN P 5 -9.473 3.736 4.785 1.00 0.00 H new ATOM 0 HB2 GLN P 5 -11.178 2.580 6.137 1.00 0.00 H new ATOM 0 HB3 GLN P 5 -9.601 2.195 6.797 1.00 0.00 H new ATOM 0 HG2 GLN P 5 -9.867 3.902 8.566 1.00 0.00 H new ATOM 0 HG3 GLN P 5 -11.373 4.452 7.859 1.00 0.00 H new ATOM 0 HE21 GLN P 5 -9.926 2.101 9.991 1.00 0.00 H new ATOM 0 HE22 GLN P 5 -11.395 1.168 10.298 1.00 0.00 H new ATOM 1024 N THR P 6 -11.840 4.940 5.080 1.00 0.00 N ATOM 1025 CA THR P 6 -12.901 5.922 4.876 1.00 0.00 C ATOM 1026 C THR P 6 -14.271 5.248 5.000 1.00 0.00 C ATOM 1027 O THR P 6 -15.062 5.602 5.876 1.00 0.00 O ATOM 1028 CB THR P 6 -12.743 6.581 3.497 1.00 0.00 C ATOM 1029 OG1 THR P 6 -12.099 7.837 3.656 1.00 0.00 O ATOM 1030 CG2 THR P 6 -14.110 6.797 2.835 1.00 0.00 C ATOM 0 H THR P 6 -12.071 4.002 4.753 1.00 0.00 H new ATOM 0 HA THR P 6 -12.828 6.695 5.641 1.00 0.00 H new ATOM 0 HB THR P 6 -12.148 5.925 2.861 1.00 0.00 H new ATOM 0 HG1 THR P 6 -11.439 7.777 4.378 1.00 0.00 H new ATOM 0 HG21 THR P 6 -13.972 7.265 1.860 1.00 0.00 H new ATOM 0 HG22 THR P 6 -14.609 5.836 2.709 1.00 0.00 H new ATOM 0 HG23 THR P 6 -14.721 7.444 3.465 1.00 0.00 H new ATOM 1038 N ALA P 7 -14.548 4.276 4.122 1.00 0.00 N ATOM 1039 CA ALA P 7 -15.831 3.570 4.157 1.00 0.00 C ATOM 1040 C ALA P 7 -15.893 2.453 3.111 1.00 0.00 C ATOM 1041 O ALA P 7 -16.955 1.871 2.885 1.00 0.00 O ATOM 1042 CB ALA P 7 -16.976 4.558 3.909 1.00 0.00 C ATOM 0 H ALA P 7 -13.910 3.965 3.389 1.00 0.00 H new ATOM 0 HA ALA P 7 -15.931 3.119 5.144 1.00 0.00 H new ATOM 0 HB1 ALA P 7 -17.927 4.027 3.936 1.00 0.00 H new ATOM 0 HB2 ALA P 7 -16.967 5.327 4.682 1.00 0.00 H new ATOM 0 HB3 ALA P 7 -16.849 5.025 2.932 1.00 0.00 H new ATOM 1048 N ARG P 8 -14.760 2.153 2.477 1.00 0.00 N ATOM 1049 CA ARG P 8 -14.726 1.099 1.461 1.00 0.00 C ATOM 1050 C ARG P 8 -15.081 -0.256 2.074 1.00 0.00 C ATOM 1051 O ARG P 8 -14.493 -0.667 3.074 1.00 0.00 O ATOM 1052 CB ARG P 8 -13.335 1.020 0.818 1.00 0.00 C ATOM 1053 CG ARG P 8 -13.377 0.072 -0.388 1.00 0.00 C ATOM 1054 CD ARG P 8 -11.961 -0.131 -0.934 1.00 0.00 C ATOM 1055 NE ARG P 8 -11.996 -0.969 -2.131 1.00 0.00 N ATOM 1056 CZ ARG P 8 -12.275 -0.458 -3.329 1.00 0.00 C ATOM 1057 NH1 ARG P 8 -12.530 0.816 -3.460 1.00 0.00 N ATOM 1058 NH2 ARG P 8 -12.297 -1.234 -4.377 1.00 0.00 N ATOM 0 H ARG P 8 -13.866 2.616 2.644 1.00 0.00 H new ATOM 0 HA ARG P 8 -15.463 1.346 0.696 1.00 0.00 H new ATOM 0 HB2 ARG P 8 -13.013 2.012 0.502 1.00 0.00 H new ATOM 0 HB3 ARG P 8 -12.606 0.665 1.547 1.00 0.00 H new ATOM 0 HG2 ARG P 8 -13.805 -0.887 -0.095 1.00 0.00 H new ATOM 0 HG3 ARG P 8 -14.021 0.484 -1.165 1.00 0.00 H new ATOM 0 HD2 ARG P 8 -11.513 0.834 -1.170 1.00 0.00 H new ATOM 0 HD3 ARG P 8 -11.334 -0.596 -0.174 1.00 0.00 H new ATOM 0 HE ARG P 8 -11.803 -1.967 -2.047 1.00 0.00 H new ATOM 0 HH11 ARG P 8 -12.516 1.426 -2.642 1.00 0.00 H new ATOM 0 HH12 ARG P 8 -12.743 1.202 -4.380 1.00 0.00 H new ATOM 0 HH21 ARG P 8 -12.101 -2.230 -4.278 1.00 0.00 H new ATOM 0 HH22 ARG P 8 -12.510 -0.845 -5.295 1.00 0.00 H new ATOM 1072 N LYS P 9 -16.044 -0.945 1.461 1.00 0.00 N ATOM 1073 CA LYS P 9 -16.467 -2.256 1.950 1.00 0.00 C ATOM 1074 C LYS P 9 -15.319 -3.258 1.847 1.00 0.00 C ATOM 1075 O LYS P 9 -14.572 -3.175 0.886 1.00 0.00 O ATOM 1076 CB LYS P 9 -17.661 -2.759 1.130 1.00 0.00 C ATOM 1077 CG LYS P 9 -18.349 -3.913 1.867 1.00 0.00 C ATOM 1078 CD LYS P 9 -19.530 -4.423 1.035 1.00 0.00 C ATOM 1079 CE LYS P 9 -20.409 -5.336 1.894 1.00 0.00 C ATOM 1080 NZ LYS P 9 -21.582 -4.568 2.399 1.00 0.00 N ATOM 0 H LYS P 9 -16.542 -0.620 0.632 1.00 0.00 H new ATOM 0 HA LYS P 9 -16.760 -2.159 2.995 1.00 0.00 H new ATOM 0 HB2 LYS P 9 -18.369 -1.947 0.966 1.00 0.00 H new ATOM 0 HB3 LYS P 9 -17.325 -3.092 0.148 1.00 0.00 H new ATOM 0 HG2 LYS P 9 -17.639 -4.721 2.042 1.00 0.00 H new ATOM 0 HG3 LYS P 9 -18.697 -3.578 2.844 1.00 0.00 H new ATOM 0 HD2 LYS P 9 -20.116 -3.582 0.664 1.00 0.00 H new ATOM 0 HD3 LYS P 9 -19.166 -4.967 0.164 1.00 0.00 H new ATOM 0 HE2 LYS P 9 -20.746 -6.191 1.307 1.00 0.00 H new ATOM 0 HE3 LYS P 9 -19.833 -5.731 2.730 1.00 0.00 H new ATOM 0 HZ1 LYS P 9 -22.178 -5.189 2.982 1.00 0.00 H new ATOM 0 HZ2 LYS P 9 -21.251 -3.767 2.973 1.00 0.00 H new ATOM 0 HZ3 LYS P 9 -22.136 -4.212 1.594 1.00 0.00 H new TER 1094 LYS P 9 HETATM 1095 ZN ZN A 201 5.244 -1.090 -0.319 1.00 12.50 ZN HETATM 1096 ZN ZN A 401 -1.664 2.990 -6.467 1.00 12.50 ZN