USER MOD reduce.3.24.130724 H: found=0, std=0, add=423, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 419 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 29 CYS SG : rot -91:sc= -42.3! USER MOD Set 1.2: A 31 CYS SG : rot 56:sc= -33.3! USER MOD Set 1.3: A 33 ASN :FLIP amide:sc= -3.67! C(o=-1.6e+02!,f=-1.4e+02!) USER MOD Set 1.4: A 36 TYR OH : rot 71:sc= 1.13 USER MOD Set 1.5: A 39 MET CE :methyl -163:sc= -2.35! (180deg=-3.51!) USER MOD Set 1.6: A 53 HIS :FLIP no HE2:sc= -12.5! C(o=-1.6e+02!,f=-1.4e+02!) USER MOD Set 1.7: A 56 CYS SG : rot -89:sc= -46.3! USER MOD Set 2.1: A 42 CYS SG : rot -95:sc= -60.8! USER MOD Set 2.2: A 73 CYS SG : rot -148:sc= -49.4! USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot -52:sc= -0.878! USER MOD Single : A 44 ASN :FLIP amide:sc= -15.9! C(o=-20!,f=-16!) USER MOD Single : A 54 TYR OH : rot 45:sc= -1.38! USER MOD Single : A 60 LYS NZ :NH3+ 167:sc=-0.00224 (180deg=-0.116) USER MOD Single : A 61 GLN :FLIP amide:sc=-0.00583 F(o=-1.1!,f=-0.0058) USER MOD Single : A 64 LYS NZ :NH3+ -164:sc=-0.00316 (180deg=-0.17) USER MOD Single : A 66 LYS NZ :NH3+ -161:sc= -0.035 (180deg=-0.515) USER MOD Single : A 68 TYR OH : rot 180:sc= 0 USER MOD Single : A 70 SER OG : rot 180:sc= 0 USER MOD Single : A 71 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 74 LYS NZ :NH3+ -157:sc= 0.184 (180deg=0.068) USER MOD Single : A 78 ASN : amide:sc= -0.0531 X(o=-0.053,f=-0.068) USER MOD Single : P 1 ALA N :NH3+ -159:sc= -0.253 (180deg=-1.25) USER MOD Single : P 3 THR OG1 : rot -150:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 18 N GLU A 25 -5.153 16.830 0.531 1.00 50.00 N ATOM 19 CA GLU A 25 -4.932 16.020 -0.664 1.00 50.00 C ATOM 20 C GLU A 25 -3.446 15.739 -0.864 1.00 50.00 C ATOM 21 O GLU A 25 -2.681 16.628 -1.233 1.00 50.00 O ATOM 22 CB GLU A 25 -5.501 16.749 -1.885 1.00 50.00 C ATOM 23 CG GLU A 25 -7.033 16.729 -1.811 1.00 50.00 C ATOM 24 CD GLU A 25 -7.651 17.172 -3.140 1.00 50.00 C ATOM 25 OE1 GLU A 25 -6.921 17.669 -3.984 1.00 50.00 O ATOM 26 OE2 GLU A 25 -8.851 17.008 -3.292 1.00 50.00 O ATOM 0 HA GLU A 25 -5.442 15.064 -0.540 1.00 50.00 H new ATOM 0 HB2 GLU A 25 -5.139 17.777 -1.912 1.00 50.00 H new ATOM 0 HB3 GLU A 25 -5.162 16.268 -2.802 1.00 50.00 H new ATOM 0 HG2 GLU A 25 -7.376 15.724 -1.563 1.00 50.00 H new ATOM 0 HG3 GLU A 25 -7.371 17.388 -1.011 1.00 50.00 H new ATOM 33 N GLU A 26 -3.050 14.489 -0.616 1.00 12.50 N ATOM 34 CA GLU A 26 -1.654 14.081 -0.764 1.00 12.50 C ATOM 35 C GLU A 26 -1.560 12.759 -1.524 1.00 12.50 C ATOM 36 O GLU A 26 -2.293 11.815 -1.231 1.00 12.50 O ATOM 37 CB GLU A 26 -1.013 13.914 0.623 1.00 12.50 C ATOM 38 CG GLU A 26 -1.037 15.246 1.385 1.00 12.50 C ATOM 39 CD GLU A 26 -0.244 16.312 0.632 1.00 50.00 C ATOM 40 OE1 GLU A 26 0.896 16.043 0.284 1.00 50.00 O ATOM 41 OE2 GLU A 26 -0.785 17.384 0.418 1.00 50.00 O ATOM 0 H GLU A 26 -3.676 13.743 -0.312 1.00 12.50 H new ATOM 0 HA GLU A 26 -1.126 14.852 -1.325 1.00 12.50 H new ATOM 0 HB2 GLU A 26 -1.550 13.153 1.190 1.00 12.50 H new ATOM 0 HB3 GLU A 26 0.015 13.567 0.517 1.00 12.50 H new ATOM 0 HG2 GLU A 26 -2.067 15.577 1.517 1.00 12.50 H new ATOM 0 HG3 GLU A 26 -0.617 15.109 2.381 1.00 12.50 H new ATOM 48 N VAL A 27 -0.646 12.695 -2.492 1.00 12.50 N ATOM 49 CA VAL A 27 -0.453 11.478 -3.282 1.00 12.50 C ATOM 50 C VAL A 27 0.333 10.461 -2.465 1.00 12.50 C ATOM 51 O VAL A 27 1.175 10.835 -1.647 1.00 12.50 O ATOM 52 CB VAL A 27 0.290 11.814 -4.580 1.00 16.66 C ATOM 53 CG1 VAL A 27 0.618 10.534 -5.359 1.00 16.66 C ATOM 54 CG2 VAL A 27 -0.601 12.713 -5.439 1.00 16.66 C ATOM 0 H VAL A 27 -0.030 13.467 -2.748 1.00 12.50 H new ATOM 0 HA VAL A 27 -1.423 11.051 -3.538 1.00 12.50 H new ATOM 0 HB VAL A 27 1.223 12.323 -4.337 1.00 16.66 H new ATOM 0 HG11 VAL A 27 1.145 10.792 -6.277 1.00 16.66 H new ATOM 0 HG12 VAL A 27 1.248 9.888 -4.748 1.00 16.66 H new ATOM 0 HG13 VAL A 27 -0.306 10.011 -5.606 1.00 16.66 H new ATOM 0 HG21 VAL A 27 -0.083 12.959 -6.366 1.00 16.66 H new ATOM 0 HG22 VAL A 27 -1.530 12.191 -5.670 1.00 16.66 H new ATOM 0 HG23 VAL A 27 -0.826 13.630 -4.894 1.00 16.66 H new ATOM 64 N TYR A 28 0.043 9.179 -2.669 1.00 12.50 N ATOM 65 CA TYR A 28 0.725 8.134 -1.919 1.00 12.50 C ATOM 66 C TYR A 28 1.077 6.943 -2.811 1.00 12.50 C ATOM 67 O TYR A 28 2.227 6.792 -3.229 1.00 12.50 O ATOM 68 CB TYR A 28 -0.168 7.674 -0.761 1.00 12.50 C ATOM 69 CG TYR A 28 -0.265 8.766 0.279 1.00 12.50 C ATOM 70 CD1 TYR A 28 0.829 9.042 1.109 1.00 12.50 C ATOM 71 CD2 TYR A 28 -1.453 9.497 0.421 1.00 12.50 C ATOM 72 CE1 TYR A 28 0.737 10.047 2.079 1.00 12.50 C ATOM 73 CE2 TYR A 28 -1.542 10.503 1.389 1.00 12.50 C ATOM 74 CZ TYR A 28 -0.447 10.777 2.219 1.00 12.50 C ATOM 75 OH TYR A 28 -0.536 11.766 3.175 1.00 12.50 O ATOM 0 H TYR A 28 -0.650 8.844 -3.338 1.00 12.50 H new ATOM 0 HA TYR A 28 1.657 8.544 -1.529 1.00 12.50 H new ATOM 0 HB2 TYR A 28 -1.162 7.425 -1.133 1.00 12.50 H new ATOM 0 HB3 TYR A 28 0.241 6.768 -0.313 1.00 12.50 H new ATOM 0 HD1 TYR A 28 1.744 8.479 1.000 1.00 12.50 H new ATOM 0 HD2 TYR A 28 -2.298 9.284 -0.216 1.00 12.50 H new ATOM 0 HE1 TYR A 28 1.581 10.258 2.719 1.00 12.50 H new ATOM 0 HE2 TYR A 28 -2.456 11.069 1.497 1.00 12.50 H new ATOM 0 HH TYR A 28 -1.425 12.177 3.139 1.00 12.50 H new ATOM 85 N CYS A 29 0.088 6.089 -3.083 1.00 12.50 N ATOM 86 CA CYS A 29 0.315 4.903 -3.910 1.00 12.50 C ATOM 87 C CYS A 29 0.853 5.278 -5.286 1.00 12.50 C ATOM 88 O CYS A 29 0.778 6.435 -5.705 1.00 12.50 O ATOM 89 CB CYS A 29 -0.984 4.086 -4.040 1.00 12.50 C ATOM 90 SG CYS A 29 -1.951 4.593 -5.516 1.00 12.50 S ATOM 0 H CYS A 29 -0.869 6.195 -2.746 1.00 12.50 H new ATOM 0 HA CYS A 29 1.069 4.289 -3.417 1.00 12.50 H new ATOM 0 HB2 CYS A 29 -0.743 3.025 -4.108 1.00 12.50 H new ATOM 0 HB3 CYS A 29 -1.590 4.218 -3.144 1.00 12.50 H new ATOM 0 HG CYS A 29 -2.794 5.525 -5.183 1.00 12.50 H new ATOM 95 N PHE A 30 1.407 4.285 -5.980 1.00 12.50 N ATOM 96 CA PHE A 30 1.971 4.500 -7.308 1.00 12.50 C ATOM 97 C PHE A 30 0.890 4.918 -8.294 1.00 12.50 C ATOM 98 O PHE A 30 1.140 5.047 -9.493 1.00 12.50 O ATOM 99 CB PHE A 30 2.653 3.221 -7.792 1.00 16.66 C ATOM 100 CG PHE A 30 3.811 2.909 -6.876 1.00 16.66 C ATOM 101 CD1 PHE A 30 5.011 3.619 -7.000 1.00 16.66 C ATOM 102 CD2 PHE A 30 3.683 1.918 -5.895 1.00 16.66 C ATOM 103 CE1 PHE A 30 6.083 3.338 -6.145 1.00 50.00 C ATOM 104 CE2 PHE A 30 4.755 1.636 -5.043 1.00 50.00 C ATOM 105 CZ PHE A 30 5.955 2.345 -5.166 1.00 50.00 C ATOM 0 H PHE A 30 1.476 3.325 -5.643 1.00 12.50 H new ATOM 0 HA PHE A 30 2.707 5.302 -7.247 1.00 12.50 H new ATOM 0 HB2 PHE A 30 1.943 2.394 -7.797 1.00 16.66 H new ATOM 0 HB3 PHE A 30 3.005 3.346 -8.816 1.00 16.66 H new ATOM 0 HD1 PHE A 30 5.110 4.384 -7.756 1.00 16.66 H new ATOM 0 HD2 PHE A 30 2.757 1.372 -5.797 1.00 16.66 H new ATOM 0 HE1 PHE A 30 7.008 3.887 -6.240 1.00 50.00 H new ATOM 0 HE2 PHE A 30 4.657 0.870 -4.289 1.00 50.00 H new ATOM 0 HZ PHE A 30 6.782 2.127 -4.506 1.00 50.00 H new ATOM 115 N CYS A 31 -0.309 5.148 -7.774 1.00 12.50 N ATOM 116 CA CYS A 31 -1.426 5.574 -8.599 1.00 12.50 C ATOM 117 C CYS A 31 -1.254 7.047 -8.949 1.00 12.50 C ATOM 118 O CYS A 31 -1.963 7.585 -9.801 1.00 12.50 O ATOM 119 CB CYS A 31 -2.744 5.352 -7.850 1.00 12.50 C ATOM 120 SG CYS A 31 -2.404 4.659 -6.184 1.00 12.50 S ATOM 0 H CYS A 31 -0.530 5.046 -6.784 1.00 12.50 H new ATOM 0 HA CYS A 31 -1.450 4.987 -9.517 1.00 12.50 H new ATOM 0 HB2 CYS A 31 -3.284 6.294 -7.759 1.00 12.50 H new ATOM 0 HB3 CYS A 31 -3.383 4.672 -8.413 1.00 12.50 H new ATOM 0 HG CYS A 31 -1.597 5.450 -5.541 1.00 12.50 H new ATOM 125 N ARG A 32 -0.277 7.678 -8.292 1.00 12.50 N ATOM 126 CA ARG A 32 0.041 9.085 -8.525 1.00 12.50 C ATOM 127 C ARG A 32 -1.116 10.009 -8.152 1.00 12.50 C ATOM 128 O ARG A 32 -1.076 11.205 -8.442 1.00 12.50 O ATOM 129 CB ARG A 32 0.419 9.298 -9.995 1.00 12.50 C ATOM 130 CG ARG A 32 1.786 8.655 -10.266 1.00 12.50 C ATOM 131 CD ARG A 32 2.397 9.242 -11.543 1.00 50.00 C ATOM 132 NE ARG A 32 2.659 10.671 -11.379 1.00 50.00 N ATOM 133 CZ ARG A 32 3.687 11.258 -11.988 1.00 50.00 C ATOM 134 NH1 ARG A 32 4.488 10.554 -12.744 1.00 50.00 N ATOM 135 NH2 ARG A 32 3.899 12.535 -11.827 1.00 50.00 N ATOM 0 H ARG A 32 0.311 7.230 -7.589 1.00 12.50 H new ATOM 0 HA ARG A 32 0.884 9.338 -7.882 1.00 12.50 H new ATOM 0 HB2 ARG A 32 -0.338 8.858 -10.644 1.00 12.50 H new ATOM 0 HB3 ARG A 32 0.454 10.363 -10.223 1.00 12.50 H new ATOM 0 HG2 ARG A 32 2.453 8.828 -9.421 1.00 12.50 H new ATOM 0 HG3 ARG A 32 1.675 7.575 -10.369 1.00 12.50 H new ATOM 0 HD2 ARG A 32 3.325 8.722 -11.781 1.00 50.00 H new ATOM 0 HD3 ARG A 32 1.719 9.085 -12.382 1.00 50.00 H new ATOM 0 HE ARG A 32 2.043 11.228 -10.787 1.00 50.00 H new ATOM 0 HH11 ARG A 32 4.325 9.555 -12.867 1.00 50.00 H new ATOM 0 HH12 ARG A 32 5.276 11.004 -13.210 1.00 50.00 H new ATOM 0 HH21 ARG A 32 3.277 13.084 -11.234 1.00 50.00 H new ATOM 0 HH22 ARG A 32 4.687 12.984 -12.294 1.00 50.00 H new ATOM 149 N ASN A 33 -2.133 9.463 -7.490 1.00 12.50 N ATOM 150 CA ASN A 33 -3.264 10.279 -7.075 1.00 12.50 C ATOM 151 C ASN A 33 -3.359 10.295 -5.559 1.00 12.50 C ATOM 152 O ASN A 33 -2.639 9.571 -4.872 1.00 12.50 O ATOM 153 CB ASN A 33 -4.576 9.782 -7.692 1.00 12.50 C ATOM 154 CG ASN A 33 -4.716 8.271 -7.550 1.00 12.50 C ATOM 155 OD1 ASN A 33 -4.924 7.747 -6.373 1.00 50.00 O flip ATOM 156 ND2 ASN A 33 -4.660 7.553 -8.547 1.00 50.00 N flip ATOM 0 H ASN A 33 -2.195 8.477 -7.235 1.00 12.50 H new ATOM 0 HA ASN A 33 -3.100 11.295 -7.435 1.00 12.50 H new ATOM 0 HB2 ASN A 33 -5.418 10.275 -7.207 1.00 12.50 H new ATOM 0 HB3 ASN A 33 -4.611 10.055 -8.747 1.00 12.50 H new ATOM 0 HD21 ASN A 33 -4.497 7.967 -9.465 1.00 50.00 H new ATOM 0 HD22 ASN A 33 -4.776 6.544 -8.456 1.00 50.00 H new ATOM 163 N VAL A 34 -4.225 11.153 -5.052 1.00 12.50 N ATOM 164 CA VAL A 34 -4.400 11.306 -3.618 1.00 12.50 C ATOM 165 C VAL A 34 -5.068 10.082 -2.989 1.00 12.50 C ATOM 166 O VAL A 34 -5.695 9.275 -3.679 1.00 12.50 O ATOM 167 CB VAL A 34 -5.255 12.552 -3.367 1.00 12.50 C ATOM 168 CG1 VAL A 34 -5.690 12.607 -1.902 1.00 12.50 C ATOM 169 CG2 VAL A 34 -4.441 13.802 -3.713 1.00 12.50 C ATOM 0 H VAL A 34 -4.822 11.758 -5.615 1.00 12.50 H new ATOM 0 HA VAL A 34 -3.418 11.409 -3.155 1.00 12.50 H new ATOM 0 HB VAL A 34 -6.145 12.509 -3.995 1.00 12.50 H new ATOM 0 HG11 VAL A 34 -6.297 13.497 -1.736 1.00 12.50 H new ATOM 0 HG12 VAL A 34 -6.275 11.719 -1.663 1.00 12.50 H new ATOM 0 HG13 VAL A 34 -4.809 12.644 -1.262 1.00 12.50 H new ATOM 0 HG21 VAL A 34 -5.046 14.691 -3.536 1.00 12.50 H new ATOM 0 HG22 VAL A 34 -3.549 13.840 -3.088 1.00 12.50 H new ATOM 0 HG23 VAL A 34 -4.148 13.766 -4.762 1.00 12.50 H new ATOM 179 N SER A 35 -4.936 9.970 -1.667 1.00 12.50 N ATOM 180 CA SER A 35 -5.542 8.864 -0.937 1.00 12.50 C ATOM 181 C SER A 35 -7.029 9.134 -0.739 1.00 12.50 C ATOM 182 O SER A 35 -7.413 9.900 0.143 1.00 12.50 O ATOM 183 CB SER A 35 -4.852 8.685 0.425 1.00 12.50 C ATOM 184 OG SER A 35 -5.824 8.434 1.439 1.00 12.50 O ATOM 0 H SER A 35 -4.418 10.629 -1.086 1.00 12.50 H new ATOM 0 HA SER A 35 -5.418 7.947 -1.513 1.00 12.50 H new ATOM 0 HB2 SER A 35 -4.144 7.858 0.377 1.00 12.50 H new ATOM 0 HB3 SER A 35 -4.280 9.580 0.672 1.00 12.50 H new ATOM 0 HG SER A 35 -6.514 9.129 1.410 1.00 12.50 H new ATOM 190 N TYR A 36 -7.865 8.510 -1.568 1.00 12.50 N ATOM 191 CA TYR A 36 -9.310 8.702 -1.465 1.00 12.50 C ATOM 192 C TYR A 36 -9.779 8.534 -0.016 1.00 12.50 C ATOM 193 O TYR A 36 -10.371 9.443 0.573 1.00 12.50 O ATOM 194 CB TYR A 36 -10.045 7.699 -2.366 1.00 12.50 C ATOM 195 CG TYR A 36 -9.136 7.226 -3.482 1.00 12.50 C ATOM 196 CD1 TYR A 36 -8.762 8.103 -4.508 1.00 12.50 C ATOM 197 CD2 TYR A 36 -8.671 5.905 -3.487 1.00 12.50 C ATOM 198 CE1 TYR A 36 -7.923 7.660 -5.539 1.00 12.50 C ATOM 199 CE2 TYR A 36 -7.833 5.461 -4.518 1.00 12.50 C ATOM 200 CZ TYR A 36 -7.457 6.336 -5.545 1.00 12.50 C ATOM 201 OH TYR A 36 -6.628 5.892 -6.561 1.00 12.50 O ATOM 0 H TYR A 36 -7.571 7.875 -2.310 1.00 12.50 H new ATOM 0 HA TYR A 36 -9.541 9.716 -1.792 1.00 12.50 H new ATOM 0 HB2 TYR A 36 -10.379 6.846 -1.775 1.00 12.50 H new ATOM 0 HB3 TYR A 36 -10.936 8.164 -2.787 1.00 12.50 H new ATOM 0 HD1 TYR A 36 -9.121 9.122 -4.504 1.00 12.50 H new ATOM 0 HD2 TYR A 36 -8.959 5.228 -2.696 1.00 12.50 H new ATOM 0 HE1 TYR A 36 -7.635 8.337 -6.329 1.00 12.50 H new ATOM 0 HE2 TYR A 36 -7.476 4.442 -4.521 1.00 12.50 H new ATOM 0 HH TYR A 36 -5.743 6.302 -6.464 1.00 12.50 H new ATOM 211 N GLY A 37 -9.511 7.365 0.547 1.00 16.66 N ATOM 212 CA GLY A 37 -9.896 7.069 1.923 1.00 16.66 C ATOM 213 C GLY A 37 -9.252 5.764 2.366 1.00 16.66 C ATOM 214 O GLY A 37 -8.330 5.761 3.179 1.00 16.66 O ATOM 0 H GLY A 37 -9.027 6.603 0.072 1.00 16.66 H new ATOM 0 HA2 GLY A 37 -9.585 7.881 2.581 1.00 16.66 H new ATOM 0 HA3 GLY A 37 -10.981 6.995 1.999 1.00 16.66 H new ATOM 218 N PRO A 38 -9.713 4.665 1.817 1.00 12.50 N ATOM 219 CA PRO A 38 -9.164 3.310 2.117 1.00 12.50 C ATOM 220 C PRO A 38 -7.662 3.280 1.843 1.00 12.50 C ATOM 221 O PRO A 38 -7.240 3.414 0.693 1.00 12.50 O ATOM 222 CB PRO A 38 -9.925 2.381 1.158 1.00 50.00 C ATOM 223 CG PRO A 38 -11.149 3.128 0.743 1.00 50.00 C ATOM 224 CD PRO A 38 -10.813 4.612 0.844 1.00 50.00 C ATOM 0 HA PRO A 38 -9.289 3.016 3.159 1.00 12.50 H new ATOM 0 HB2 PRO A 38 -9.312 2.126 0.293 1.00 50.00 H new ATOM 0 HB3 PRO A 38 -10.188 1.444 1.649 1.00 50.00 H new ATOM 0 HG2 PRO A 38 -11.436 2.865 -0.275 1.00 50.00 H new ATOM 0 HG3 PRO A 38 -11.992 2.878 1.387 1.00 50.00 H new ATOM 0 HD2 PRO A 38 -10.511 5.019 -0.121 1.00 50.00 H new ATOM 0 HD3 PRO A 38 -11.671 5.193 1.181 1.00 50.00 H new ATOM 232 N MET A 39 -6.857 3.154 2.900 1.00 12.50 N ATOM 233 CA MET A 39 -5.405 3.167 2.732 1.00 12.50 C ATOM 234 C MET A 39 -4.693 2.170 3.640 1.00 12.50 C ATOM 235 O MET A 39 -5.284 1.588 4.546 1.00 12.50 O ATOM 236 CB MET A 39 -4.871 4.568 3.050 1.00 12.50 C ATOM 237 CG MET A 39 -5.341 5.568 1.998 1.00 12.50 C ATOM 238 SD MET A 39 -4.237 5.520 0.569 1.00 12.50 S ATOM 239 CE MET A 39 -2.694 5.928 1.423 1.00 12.50 C ATOM 0 H MET A 39 -7.178 3.044 3.862 1.00 12.50 H new ATOM 0 HA MET A 39 -5.205 2.884 1.699 1.00 12.50 H new ATOM 0 HB2 MET A 39 -5.215 4.880 4.036 1.00 12.50 H new ATOM 0 HB3 MET A 39 -3.782 4.550 3.083 1.00 12.50 H new ATOM 0 HG2 MET A 39 -6.360 5.333 1.690 1.00 12.50 H new ATOM 0 HG3 MET A 39 -5.360 6.572 2.421 1.00 12.50 H new ATOM 0 HE1 MET A 39 -1.947 6.244 0.694 1.00 12.50 H new ATOM 0 HE2 MET A 39 -2.873 6.736 2.133 1.00 12.50 H new ATOM 0 HE3 MET A 39 -2.331 5.050 1.957 1.00 12.50 H new ATOM 249 N VAL A 40 -3.396 2.015 3.375 1.00 12.50 N ATOM 250 CA VAL A 40 -2.533 1.120 4.144 1.00 12.50 C ATOM 251 C VAL A 40 -1.080 1.534 3.956 1.00 12.50 C ATOM 252 O VAL A 40 -0.746 2.189 2.970 1.00 12.50 O ATOM 253 CB VAL A 40 -2.704 -0.326 3.678 1.00 12.50 C ATOM 254 CG1 VAL A 40 -2.401 -0.415 2.178 1.00 12.50 C ATOM 255 CG2 VAL A 40 -1.739 -1.232 4.454 1.00 12.50 C ATOM 0 H VAL A 40 -2.915 2.506 2.622 1.00 12.50 H new ATOM 0 HA VAL A 40 -2.811 1.188 5.196 1.00 12.50 H new ATOM 0 HB VAL A 40 -3.728 -0.650 3.861 1.00 12.50 H new ATOM 0 HG11 VAL A 40 -2.522 -1.445 1.843 1.00 12.50 H new ATOM 0 HG12 VAL A 40 -3.089 0.228 1.629 1.00 12.50 H new ATOM 0 HG13 VAL A 40 -1.376 -0.092 1.994 1.00 12.50 H new ATOM 0 HG21 VAL A 40 -1.861 -2.263 4.122 1.00 12.50 H new ATOM 0 HG22 VAL A 40 -0.713 -0.911 4.272 1.00 12.50 H new ATOM 0 HG23 VAL A 40 -1.956 -1.166 5.520 1.00 12.50 H new ATOM 265 N ALA A 41 -0.219 1.145 4.893 1.00 12.50 N ATOM 266 CA ALA A 41 1.201 1.484 4.806 1.00 12.50 C ATOM 267 C ALA A 41 2.038 0.237 4.542 1.00 12.50 C ATOM 268 O ALA A 41 1.822 -0.806 5.159 1.00 12.50 O ATOM 269 CB ALA A 41 1.656 2.142 6.109 1.00 50.00 C ATOM 0 H ALA A 41 -0.476 0.599 5.716 1.00 12.50 H new ATOM 0 HA ALA A 41 1.341 2.179 3.978 1.00 12.50 H new ATOM 0 HB1 ALA A 41 2.714 2.393 6.040 1.00 50.00 H new ATOM 0 HB2 ALA A 41 1.078 3.050 6.279 1.00 50.00 H new ATOM 0 HB3 ALA A 41 1.500 1.452 6.939 1.00 50.00 H new ATOM 275 N CYS A 42 2.991 0.354 3.617 1.00 12.50 N ATOM 276 CA CYS A 42 3.859 -0.770 3.266 1.00 12.50 C ATOM 277 C CYS A 42 4.529 -1.363 4.508 1.00 12.50 C ATOM 278 O CYS A 42 5.395 -0.737 5.120 1.00 12.50 O ATOM 279 CB CYS A 42 4.939 -0.317 2.269 1.00 12.50 C ATOM 280 SG CYS A 42 5.169 -1.631 0.948 1.00 12.50 S ATOM 0 H CYS A 42 3.181 1.212 3.099 1.00 12.50 H new ATOM 0 HA CYS A 42 3.237 -1.539 2.807 1.00 12.50 H new ATOM 0 HB2 CYS A 42 4.650 0.628 1.809 1.00 12.50 H new ATOM 0 HB3 CYS A 42 5.880 -0.143 2.791 1.00 12.50 H new ATOM 0 HG CYS A 42 6.156 -2.410 1.278 1.00 12.50 H new ATOM 285 N ASP A 43 4.126 -2.580 4.864 1.00 12.50 N ATOM 286 CA ASP A 43 4.691 -3.269 6.021 1.00 12.50 C ATOM 287 C ASP A 43 5.880 -4.119 5.581 1.00 12.50 C ATOM 288 O ASP A 43 6.084 -5.233 6.066 1.00 12.50 O ATOM 289 CB ASP A 43 3.616 -4.153 6.667 1.00 12.50 C ATOM 290 CG ASP A 43 3.694 -4.063 8.192 1.00 12.50 C ATOM 291 OD1 ASP A 43 3.875 -2.966 8.697 1.00 12.50 O ATOM 292 OD2 ASP A 43 3.565 -5.091 8.835 1.00 12.50 O ATOM 0 H ASP A 43 3.410 -3.110 4.367 1.00 12.50 H new ATOM 0 HA ASP A 43 5.033 -2.536 6.752 1.00 12.50 H new ATOM 0 HB2 ASP A 43 2.628 -3.841 6.328 1.00 12.50 H new ATOM 0 HB3 ASP A 43 3.749 -5.188 6.351 1.00 12.50 H new ATOM 297 N ASN A 44 6.644 -3.577 4.636 1.00 12.50 N ATOM 298 CA ASN A 44 7.812 -4.269 4.083 1.00 12.50 C ATOM 299 C ASN A 44 9.114 -3.584 4.503 1.00 12.50 C ATOM 300 O ASN A 44 9.245 -2.365 4.372 1.00 12.50 O ATOM 301 CB ASN A 44 7.715 -4.249 2.551 1.00 12.50 C ATOM 302 CG ASN A 44 8.721 -5.209 1.913 1.00 12.50 C ATOM 303 OD1 ASN A 44 9.955 -5.240 2.323 1.00 12.50 O flip ATOM 304 ND2 ASN A 44 8.373 -5.943 0.993 1.00 12.50 N flip ATOM 0 H ASN A 44 6.476 -2.655 4.233 1.00 12.50 H new ATOM 0 HA ASN A 44 7.822 -5.291 4.462 1.00 12.50 H new ATOM 0 HB2 ASN A 44 6.705 -4.523 2.246 1.00 12.50 H new ATOM 0 HB3 ASN A 44 7.895 -3.237 2.187 1.00 12.50 H new ATOM 0 HD21 ASN A 44 7.408 -5.926 0.664 1.00 12.50 H new ATOM 0 HD22 ASN A 44 9.049 -6.570 0.557 1.00 12.50 H new ATOM 311 N PRO A 45 10.091 -4.339 4.963 1.00 12.50 N ATOM 312 CA PRO A 45 11.425 -3.780 5.357 1.00 12.50 C ATOM 313 C PRO A 45 12.008 -2.873 4.266 1.00 12.50 C ATOM 314 O PRO A 45 12.996 -2.171 4.485 1.00 12.50 O ATOM 315 CB PRO A 45 12.299 -5.021 5.547 1.00 25.00 C ATOM 316 CG PRO A 45 11.355 -6.135 5.857 1.00 25.00 C ATOM 317 CD PRO A 45 10.033 -5.800 5.164 1.00 25.00 C ATOM 0 HA PRO A 45 11.360 -3.157 6.249 1.00 12.50 H new ATOM 0 HB2 PRO A 45 12.876 -5.235 4.647 1.00 25.00 H new ATOM 0 HB3 PRO A 45 13.014 -4.876 6.357 1.00 25.00 H new ATOM 0 HG2 PRO A 45 11.749 -7.086 5.499 1.00 25.00 H new ATOM 0 HG3 PRO A 45 11.213 -6.233 6.933 1.00 25.00 H new ATOM 0 HD2 PRO A 45 9.935 -6.329 4.216 1.00 25.00 H new ATOM 0 HD3 PRO A 45 9.178 -6.084 5.778 1.00 25.00 H new ATOM 325 N ALA A 46 11.372 -2.902 3.094 1.00 12.50 N ATOM 326 CA ALA A 46 11.788 -2.095 1.958 1.00 12.50 C ATOM 327 C ALA A 46 10.641 -1.169 1.552 1.00 12.50 C ATOM 328 O ALA A 46 10.584 -0.027 2.004 1.00 12.50 O ATOM 329 CB ALA A 46 12.168 -3.004 0.784 1.00 50.00 C ATOM 0 H ALA A 46 10.556 -3.486 2.911 1.00 12.50 H new ATOM 0 HA ALA A 46 12.657 -1.497 2.234 1.00 12.50 H new ATOM 0 HB1 ALA A 46 12.479 -2.393 -0.064 1.00 50.00 H new ATOM 0 HB2 ALA A 46 12.989 -3.657 1.080 1.00 50.00 H new ATOM 0 HB3 ALA A 46 11.307 -3.609 0.499 1.00 50.00 H new ATOM 335 N CYS A 47 9.720 -1.681 0.719 1.00 12.50 N ATOM 336 CA CYS A 47 8.555 -0.903 0.269 1.00 12.50 C ATOM 337 C CYS A 47 8.938 0.570 0.023 1.00 12.50 C ATOM 338 O CYS A 47 8.926 1.379 0.953 1.00 12.50 O ATOM 339 CB CYS A 47 7.456 -0.953 1.341 1.00 12.50 C ATOM 340 SG CYS A 47 6.017 -1.995 0.821 1.00 12.50 S ATOM 0 H CYS A 47 9.760 -2.629 0.344 1.00 12.50 H new ATOM 0 HA CYS A 47 8.196 -1.338 -0.664 1.00 12.50 H new ATOM 0 HB2 CYS A 47 7.873 -1.348 2.267 1.00 12.50 H new ATOM 0 HB3 CYS A 47 7.111 0.059 1.553 1.00 12.50 H new ATOM 345 N PRO A 48 9.270 0.928 -1.193 1.00 12.50 N ATOM 346 CA PRO A 48 9.665 2.327 -1.558 1.00 12.50 C ATOM 347 C PRO A 48 8.850 3.403 -0.828 1.00 12.50 C ATOM 348 O PRO A 48 9.373 4.473 -0.512 1.00 12.50 O ATOM 349 CB PRO A 48 9.416 2.367 -3.065 1.00 25.00 C ATOM 350 CG PRO A 48 9.676 0.970 -3.532 1.00 25.00 C ATOM 351 CD PRO A 48 9.315 0.039 -2.367 1.00 25.00 C ATOM 0 HA PRO A 48 10.693 2.548 -1.271 1.00 12.50 H new ATOM 0 HB2 PRO A 48 8.395 2.676 -3.289 1.00 25.00 H new ATOM 0 HB3 PRO A 48 10.079 3.079 -3.557 1.00 25.00 H new ATOM 0 HG2 PRO A 48 9.076 0.739 -4.412 1.00 25.00 H new ATOM 0 HG3 PRO A 48 10.721 0.846 -3.817 1.00 25.00 H new ATOM 0 HD2 PRO A 48 8.356 -0.451 -2.532 1.00 25.00 H new ATOM 0 HD3 PRO A 48 10.058 -0.748 -2.242 1.00 25.00 H new ATOM 359 N PHE A 49 7.578 3.112 -0.557 1.00 12.50 N ATOM 360 CA PHE A 49 6.712 4.061 0.146 1.00 12.50 C ATOM 361 C PHE A 49 6.076 3.377 1.358 1.00 12.50 C ATOM 362 O PHE A 49 6.286 2.187 1.576 1.00 12.50 O ATOM 363 CB PHE A 49 5.627 4.581 -0.806 1.00 50.00 C ATOM 364 CG PHE A 49 6.171 5.738 -1.607 1.00 50.00 C ATOM 365 CD1 PHE A 49 6.146 7.035 -1.078 1.00 50.00 C ATOM 366 CD2 PHE A 49 6.695 5.514 -2.887 1.00 50.00 C ATOM 367 CE1 PHE A 49 6.646 8.106 -1.828 1.00 50.00 C ATOM 368 CE2 PHE A 49 7.192 6.585 -3.637 1.00 50.00 C ATOM 369 CZ PHE A 49 7.168 7.881 -3.108 1.00 50.00 C ATOM 0 H PHE A 49 7.126 2.234 -0.811 1.00 12.50 H new ATOM 0 HA PHE A 49 7.307 4.907 0.491 1.00 12.50 H new ATOM 0 HB2 PHE A 49 5.302 3.783 -1.474 1.00 50.00 H new ATOM 0 HB3 PHE A 49 4.752 4.898 -0.239 1.00 50.00 H new ATOM 0 HD1 PHE A 49 5.741 7.209 -0.092 1.00 50.00 H new ATOM 0 HD2 PHE A 49 6.715 4.514 -3.295 1.00 50.00 H new ATOM 0 HE1 PHE A 49 6.629 9.106 -1.420 1.00 50.00 H new ATOM 0 HE2 PHE A 49 7.594 6.412 -4.624 1.00 50.00 H new ATOM 0 HZ PHE A 49 7.552 8.708 -3.687 1.00 50.00 H new ATOM 379 N GLU A 50 5.309 4.129 2.150 1.00 12.50 N ATOM 380 CA GLU A 50 4.665 3.555 3.335 1.00 12.50 C ATOM 381 C GLU A 50 3.222 4.043 3.466 1.00 12.50 C ATOM 382 O GLU A 50 2.713 4.214 4.572 1.00 12.50 O ATOM 383 CB GLU A 50 5.466 3.900 4.602 1.00 12.50 C ATOM 384 CG GLU A 50 6.506 2.801 4.860 1.00 12.50 C ATOM 385 CD GLU A 50 7.114 2.946 6.257 1.00 12.50 C ATOM 386 OE1 GLU A 50 7.111 4.050 6.780 1.00 12.50 O ATOM 387 OE2 GLU A 50 7.578 1.948 6.783 1.00 12.50 O ATOM 0 H GLU A 50 5.120 5.120 1.997 1.00 12.50 H new ATOM 0 HA GLU A 50 4.646 2.471 3.218 1.00 12.50 H new ATOM 0 HB2 GLU A 50 5.961 4.864 4.482 1.00 12.50 H new ATOM 0 HB3 GLU A 50 4.796 3.990 5.457 1.00 12.50 H new ATOM 0 HG2 GLU A 50 6.039 1.821 4.762 1.00 12.50 H new ATOM 0 HG3 GLU A 50 7.293 2.855 4.108 1.00 12.50 H new ATOM 394 N TRP A 51 2.566 4.240 2.325 1.00 12.50 N ATOM 395 CA TRP A 51 1.170 4.683 2.298 1.00 12.50 C ATOM 396 C TRP A 51 0.586 4.445 0.905 1.00 12.50 C ATOM 397 O TRP A 51 1.116 4.933 -0.094 1.00 12.50 O ATOM 398 CB TRP A 51 1.063 6.168 2.668 1.00 12.50 C ATOM 399 CG TRP A 51 1.106 6.337 4.160 1.00 12.50 C ATOM 400 CD1 TRP A 51 1.983 7.129 4.817 1.00 12.50 C ATOM 401 CD2 TRP A 51 0.262 5.725 5.188 1.00 12.50 C ATOM 402 NE1 TRP A 51 1.737 7.044 6.173 1.00 12.50 N ATOM 403 CE2 TRP A 51 0.690 6.193 6.454 1.00 12.50 C ATOM 404 CE3 TRP A 51 -0.820 4.823 5.149 1.00 12.50 C ATOM 405 CZ2 TRP A 51 0.074 5.779 7.636 1.00 12.50 C ATOM 406 CZ3 TRP A 51 -1.444 4.408 6.338 1.00 12.50 C ATOM 407 CH2 TRP A 51 -0.997 4.884 7.579 1.00 12.50 C ATOM 0 H TRP A 51 2.979 4.100 1.403 1.00 12.50 H new ATOM 0 HA TRP A 51 0.605 4.108 3.032 1.00 12.50 H new ATOM 0 HB2 TRP A 51 1.880 6.724 2.208 1.00 12.50 H new ATOM 0 HB3 TRP A 51 0.135 6.582 2.275 1.00 12.50 H new ATOM 0 HD1 TRP A 51 2.752 7.731 4.356 1.00 12.50 H new ATOM 0 HE1 TRP A 51 2.267 7.551 6.882 1.00 12.50 H new ATOM 0 HE3 TRP A 51 -1.172 4.448 4.199 1.00 12.50 H new ATOM 0 HZ2 TRP A 51 0.423 6.148 8.589 1.00 12.50 H new ATOM 0 HZ3 TRP A 51 -2.274 3.718 6.296 1.00 12.50 H new ATOM 0 HH2 TRP A 51 -1.480 4.559 8.489 1.00 12.50 H new ATOM 418 N PHE A 52 -0.490 3.665 0.843 1.00 12.50 N ATOM 419 CA PHE A 52 -1.127 3.340 -0.433 1.00 12.50 C ATOM 420 C PHE A 52 -2.633 3.220 -0.255 1.00 12.50 C ATOM 421 O PHE A 52 -3.112 2.881 0.827 1.00 12.50 O ATOM 422 CB PHE A 52 -0.572 2.018 -0.984 1.00 12.50 C ATOM 423 CG PHE A 52 0.936 2.053 -0.946 1.00 12.50 C ATOM 424 CD1 PHE A 52 1.596 2.038 0.285 1.00 12.50 C ATOM 425 CD2 PHE A 52 1.674 2.114 -2.134 1.00 12.50 C ATOM 426 CE1 PHE A 52 2.988 2.087 0.334 1.00 12.50 C ATOM 427 CE2 PHE A 52 3.072 2.159 -2.083 1.00 12.50 C ATOM 428 CZ PHE A 52 3.727 2.146 -0.847 1.00 12.50 C ATOM 0 H PHE A 52 -0.939 3.247 1.658 1.00 12.50 H new ATOM 0 HA PHE A 52 -0.911 4.142 -1.138 1.00 12.50 H new ATOM 0 HB2 PHE A 52 -0.942 1.181 -0.392 1.00 12.50 H new ATOM 0 HB3 PHE A 52 -0.918 1.864 -2.006 1.00 12.50 H new ATOM 0 HD1 PHE A 52 1.026 1.988 1.201 1.00 12.50 H new ATOM 0 HD2 PHE A 52 1.166 2.126 -3.087 1.00 12.50 H new ATOM 0 HE1 PHE A 52 3.495 2.079 1.288 1.00 12.50 H new ATOM 0 HE2 PHE A 52 3.645 2.204 -2.997 1.00 12.50 H new ATOM 0 HZ PHE A 52 4.806 2.182 -0.807 1.00 12.50 H new ATOM 438 N HIS A 53 -3.371 3.501 -1.324 1.00 12.50 N ATOM 439 CA HIS A 53 -4.828 3.428 -1.282 1.00 12.50 C ATOM 440 C HIS A 53 -5.309 2.080 -1.799 1.00 12.50 C ATOM 441 O HIS A 53 -4.617 1.423 -2.576 1.00 12.50 O ATOM 442 CB HIS A 53 -5.466 4.551 -2.121 1.00 12.50 C ATOM 443 CG HIS A 53 -4.416 5.495 -2.661 1.00 12.50 C ATOM 444 ND1 HIS A 53 -3.299 6.060 -2.092 1.00 12.50 N flip ATOM 445 CD2 HIS A 53 -4.467 5.992 -3.955 1.00 12.50 C flip ATOM 446 CE1 HIS A 53 -2.674 6.896 -3.008 1.00 12.50 C flip ATOM 447 NE2 HIS A 53 -3.413 6.817 -4.113 1.00 12.50 N flip ATOM 0 H HIS A 53 -2.987 3.780 -2.227 1.00 12.50 H new ATOM 0 HA HIS A 53 -5.133 3.549 -0.243 1.00 12.50 H new ATOM 0 HB2 HIS A 53 -6.028 4.116 -2.948 1.00 12.50 H new ATOM 0 HB3 HIS A 53 -6.177 5.106 -1.509 1.00 12.50 H new ATOM 0 HD1 HIS A 53 -2.977 5.890 -1.139 1.00 12.50 H new ATOM 0 HD2 HIS A 53 -5.214 5.760 -4.699 1.00 12.50 H new ATOM 0 HE1 HIS A 53 -1.781 7.484 -2.857 1.00 12.50 H new ATOM 456 N TYR A 54 -6.500 1.674 -1.367 1.00 12.50 N ATOM 457 CA TYR A 54 -7.060 0.399 -1.803 1.00 12.50 C ATOM 458 C TYR A 54 -7.508 0.507 -3.248 1.00 12.50 C ATOM 459 O TYR A 54 -7.350 -0.438 -4.027 1.00 12.50 O ATOM 460 CB TYR A 54 -8.217 -0.011 -0.890 1.00 12.50 C ATOM 461 CG TYR A 54 -7.698 -0.202 0.525 1.00 12.50 C ATOM 462 CD1 TYR A 54 -6.326 -0.079 0.803 1.00 12.50 C ATOM 463 CD2 TYR A 54 -8.587 -0.510 1.559 1.00 12.50 C ATOM 464 CE1 TYR A 54 -5.854 -0.265 2.101 1.00 12.50 C ATOM 465 CE2 TYR A 54 -8.108 -0.694 2.863 1.00 12.50 C ATOM 466 CZ TYR A 54 -6.743 -0.571 3.132 1.00 50.00 C ATOM 467 OH TYR A 54 -6.273 -0.756 4.416 1.00 50.00 O ATOM 0 H TYR A 54 -7.089 2.202 -0.723 1.00 12.50 H new ATOM 0 HA TYR A 54 -6.296 -0.376 -1.738 1.00 12.50 H new ATOM 0 HB2 TYR A 54 -8.995 0.753 -0.904 1.00 12.50 H new ATOM 0 HB3 TYR A 54 -8.670 -0.934 -1.251 1.00 12.50 H new ATOM 0 HD1 TYR A 54 -5.635 0.160 0.008 1.00 12.50 H new ATOM 0 HD2 TYR A 54 -9.643 -0.606 1.353 1.00 12.50 H new ATOM 0 HE1 TYR A 54 -4.798 -0.172 2.309 1.00 12.50 H new ATOM 0 HE2 TYR A 54 -8.796 -0.931 3.661 1.00 12.50 H new ATOM 0 HH TYR A 54 -5.636 -0.044 4.637 1.00 50.00 H new ATOM 477 N GLY A 55 -8.014 1.680 -3.623 1.00 12.50 N ATOM 478 CA GLY A 55 -8.414 1.912 -5.003 1.00 12.50 C ATOM 479 C GLY A 55 -7.152 1.915 -5.856 1.00 12.50 C ATOM 480 O GLY A 55 -7.182 1.647 -7.059 1.00 12.50 O ATOM 0 H GLY A 55 -8.154 2.473 -2.997 1.00 12.50 H new ATOM 0 HA2 GLY A 55 -9.100 1.134 -5.338 1.00 12.50 H new ATOM 0 HA3 GLY A 55 -8.940 2.862 -5.094 1.00 12.50 H new ATOM 484 N CYS A 56 -6.041 2.197 -5.178 1.00 12.50 N ATOM 485 CA CYS A 56 -4.722 2.219 -5.788 1.00 12.50 C ATOM 486 C CYS A 56 -4.220 0.787 -5.972 1.00 12.50 C ATOM 487 O CYS A 56 -3.870 0.373 -7.076 1.00 12.50 O ATOM 488 CB CYS A 56 -3.764 2.975 -4.857 1.00 12.50 C ATOM 489 SG CYS A 56 -2.698 4.137 -5.784 1.00 12.50 S ATOM 0 H CYS A 56 -6.036 2.418 -4.182 1.00 12.50 H new ATOM 0 HA CYS A 56 -4.770 2.712 -6.759 1.00 12.50 H new ATOM 0 HB2 CYS A 56 -4.339 3.524 -4.111 1.00 12.50 H new ATOM 0 HB3 CYS A 56 -3.142 2.261 -4.318 1.00 12.50 H new ATOM 0 HG CYS A 56 -1.617 3.524 -6.165 1.00 12.50 H new ATOM 494 N VAL A 57 -4.187 0.041 -4.869 1.00 12.50 N ATOM 495 CA VAL A 57 -3.719 -1.339 -4.891 1.00 12.50 C ATOM 496 C VAL A 57 -4.883 -2.319 -5.078 1.00 12.50 C ATOM 497 O VAL A 57 -5.725 -2.127 -5.957 1.00 12.50 O ATOM 498 CB VAL A 57 -2.976 -1.641 -3.586 1.00 12.50 C ATOM 499 CG1 VAL A 57 -1.842 -0.629 -3.392 1.00 12.50 C ATOM 500 CG2 VAL A 57 -3.957 -1.549 -2.413 1.00 12.50 C ATOM 0 H VAL A 57 -4.480 0.372 -3.949 1.00 12.50 H new ATOM 0 HA VAL A 57 -3.043 -1.464 -5.737 1.00 12.50 H new ATOM 0 HB VAL A 57 -2.554 -2.645 -3.630 1.00 12.50 H new ATOM 0 HG11 VAL A 57 -1.315 -0.846 -2.463 1.00 12.50 H new ATOM 0 HG12 VAL A 57 -1.146 -0.698 -4.228 1.00 12.50 H new ATOM 0 HG13 VAL A 57 -2.257 0.378 -3.347 1.00 12.50 H new ATOM 0 HG21 VAL A 57 -3.432 -1.763 -1.482 1.00 12.50 H new ATOM 0 HG22 VAL A 57 -4.378 -0.545 -2.369 1.00 12.50 H new ATOM 0 HG23 VAL A 57 -4.759 -2.273 -2.552 1.00 12.50 H new ATOM 510 N GLY A 58 -4.917 -3.376 -4.253 1.00 12.50 N ATOM 511 CA GLY A 58 -5.983 -4.379 -4.355 1.00 12.50 C ATOM 512 C GLY A 58 -6.268 -5.082 -3.023 1.00 12.50 C ATOM 513 O GLY A 58 -5.565 -6.018 -2.644 1.00 12.50 O ATOM 0 H GLY A 58 -4.231 -3.556 -3.520 1.00 12.50 H new ATOM 0 HA2 GLY A 58 -6.895 -3.898 -4.709 1.00 12.50 H new ATOM 0 HA3 GLY A 58 -5.705 -5.123 -5.101 1.00 12.50 H new ATOM 517 N LEU A 59 -7.333 -4.646 -2.344 1.00 12.50 N ATOM 518 CA LEU A 59 -7.754 -5.248 -1.076 1.00 12.50 C ATOM 519 C LEU A 59 -9.004 -4.558 -0.538 1.00 12.50 C ATOM 520 O LEU A 59 -9.170 -3.345 -0.665 1.00 12.50 O ATOM 521 CB LEU A 59 -6.655 -5.226 0.017 1.00 12.50 C ATOM 522 CG LEU A 59 -5.678 -4.033 -0.092 1.00 12.50 C ATOM 523 CD1 LEU A 59 -6.330 -2.790 -0.699 1.00 12.50 C ATOM 524 CD2 LEU A 59 -5.191 -3.674 1.314 1.00 12.50 C ATOM 0 H LEU A 59 -7.922 -3.873 -2.654 1.00 12.50 H new ATOM 0 HA LEU A 59 -7.965 -6.293 -1.305 1.00 12.50 H new ATOM 0 HB2 LEU A 59 -7.133 -5.202 0.996 1.00 12.50 H new ATOM 0 HB3 LEU A 59 -6.086 -6.154 -0.037 1.00 12.50 H new ATOM 0 HG LEU A 59 -4.861 -4.337 -0.746 1.00 12.50 H new ATOM 0 HD11 LEU A 59 -5.598 -1.984 -0.751 1.00 12.50 H new ATOM 0 HD12 LEU A 59 -6.689 -3.020 -1.702 1.00 12.50 H new ATOM 0 HD13 LEU A 59 -7.169 -2.478 -0.077 1.00 12.50 H new ATOM 0 HD21 LEU A 59 -4.500 -2.833 1.256 1.00 12.50 H new ATOM 0 HD22 LEU A 59 -6.044 -3.401 1.936 1.00 12.50 H new ATOM 0 HD23 LEU A 59 -4.682 -4.532 1.753 1.00 12.50 H new ATOM 536 N LYS A 60 -9.877 -5.351 0.076 1.00 12.50 N ATOM 537 CA LYS A 60 -11.108 -4.830 0.656 1.00 12.50 C ATOM 538 C LYS A 60 -10.910 -4.635 2.150 1.00 12.50 C ATOM 539 O LYS A 60 -11.022 -5.582 2.926 1.00 12.50 O ATOM 540 CB LYS A 60 -12.256 -5.806 0.413 1.00 50.00 C ATOM 541 CG LYS A 60 -13.577 -5.142 0.815 1.00 50.00 C ATOM 542 CD LYS A 60 -14.716 -6.162 0.728 1.00 50.00 C ATOM 543 CE LYS A 60 -16.065 -5.438 0.801 1.00 50.00 C ATOM 544 NZ LYS A 60 -16.361 -4.802 -0.513 1.00 50.00 N ATOM 0 H LYS A 60 -9.754 -6.358 0.184 1.00 12.50 H new ATOM 0 HA LYS A 60 -11.353 -3.876 0.188 1.00 12.50 H new ATOM 0 HB2 LYS A 60 -12.286 -6.096 -0.637 1.00 50.00 H new ATOM 0 HB3 LYS A 60 -12.103 -6.717 0.991 1.00 50.00 H new ATOM 0 HG2 LYS A 60 -13.504 -4.750 1.829 1.00 50.00 H new ATOM 0 HG3 LYS A 60 -13.783 -4.295 0.160 1.00 50.00 H new ATOM 0 HD2 LYS A 60 -14.644 -6.724 -0.203 1.00 50.00 H new ATOM 0 HD3 LYS A 60 -14.635 -6.883 1.542 1.00 50.00 H new ATOM 0 HE2 LYS A 60 -16.854 -6.143 1.061 1.00 50.00 H new ATOM 0 HE3 LYS A 60 -16.042 -4.682 1.586 1.00 50.00 H new ATOM 0 HZ1 LYS A 60 -17.357 -4.504 -0.538 1.00 50.00 H new ATOM 0 HZ2 LYS A 60 -15.748 -3.972 -0.643 1.00 50.00 H new ATOM 0 HZ3 LYS A 60 -16.185 -5.485 -1.277 1.00 50.00 H new ATOM 558 N GLN A 61 -10.592 -3.400 2.536 1.00 12.50 N ATOM 559 CA GLN A 61 -10.346 -3.069 3.936 1.00 12.50 C ATOM 560 C GLN A 61 -9.049 -3.716 4.415 1.00 12.50 C ATOM 561 O GLN A 61 -8.657 -4.778 3.926 1.00 12.50 O ATOM 562 CB GLN A 61 -11.515 -3.516 4.827 1.00 25.00 C ATOM 563 CG GLN A 61 -12.783 -2.759 4.423 1.00 25.00 C ATOM 564 CD GLN A 61 -13.900 -3.008 5.434 1.00 50.00 C ATOM 565 OE1 GLN A 61 -13.683 -3.778 6.468 1.00 50.00 O flip ATOM 566 NE2 GLN A 61 -15.002 -2.484 5.280 1.00 50.00 N flip ATOM 0 H GLN A 61 -10.499 -2.611 1.896 1.00 12.50 H new ATOM 0 HA GLN A 61 -10.254 -1.985 4.011 1.00 12.50 H new ATOM 0 HB2 GLN A 61 -11.672 -4.590 4.727 1.00 25.00 H new ATOM 0 HB3 GLN A 61 -11.282 -3.324 5.874 1.00 25.00 H new ATOM 0 HG2 GLN A 61 -12.572 -1.691 4.361 1.00 25.00 H new ATOM 0 HG3 GLN A 61 -13.104 -3.079 3.432 1.00 25.00 H new ATOM 0 HE21 GLN A 61 -15.173 -1.883 4.474 1.00 50.00 H new ATOM 0 HE22 GLN A 61 -15.745 -2.650 5.959 1.00 50.00 H new ATOM 575 N ALA A 62 -8.384 -3.065 5.368 1.00 12.50 N ATOM 576 CA ALA A 62 -7.124 -3.580 5.902 1.00 12.50 C ATOM 577 C ALA A 62 -7.364 -4.857 6.708 1.00 12.50 C ATOM 578 O ALA A 62 -8.063 -4.834 7.722 1.00 12.50 O ATOM 579 CB ALA A 62 -6.455 -2.531 6.801 1.00 50.00 C ATOM 0 H ALA A 62 -8.693 -2.187 5.784 1.00 12.50 H new ATOM 0 HA ALA A 62 -6.468 -3.805 5.061 1.00 12.50 H new ATOM 0 HB1 ALA A 62 -5.518 -2.930 7.191 1.00 50.00 H new ATOM 0 HB2 ALA A 62 -6.253 -1.631 6.221 1.00 50.00 H new ATOM 0 HB3 ALA A 62 -7.118 -2.287 7.631 1.00 50.00 H new ATOM 585 N PRO A 63 -6.796 -5.966 6.284 1.00 16.66 N ATOM 586 CA PRO A 63 -6.956 -7.270 6.995 1.00 16.66 C ATOM 587 C PRO A 63 -6.600 -7.158 8.476 1.00 16.66 C ATOM 588 O PRO A 63 -5.804 -6.301 8.868 1.00 16.66 O ATOM 589 CB PRO A 63 -5.985 -8.210 6.272 1.00 16.66 C ATOM 590 CG PRO A 63 -5.787 -7.613 4.919 1.00 16.66 C ATOM 591 CD PRO A 63 -5.946 -6.101 5.085 1.00 16.66 C ATOM 0 HA PRO A 63 -7.987 -7.623 6.972 1.00 16.66 H new ATOM 0 HB2 PRO A 63 -5.040 -8.287 6.809 1.00 16.66 H new ATOM 0 HB3 PRO A 63 -6.394 -9.218 6.200 1.00 16.66 H new ATOM 0 HG2 PRO A 63 -4.800 -7.859 4.527 1.00 16.66 H new ATOM 0 HG3 PRO A 63 -6.518 -8.005 4.211 1.00 16.66 H new ATOM 0 HD2 PRO A 63 -4.982 -5.610 5.220 1.00 16.66 H new ATOM 0 HD3 PRO A 63 -6.414 -5.649 4.210 1.00 16.66 H new ATOM 599 N LYS A 64 -7.193 -8.026 9.292 1.00 25.00 N ATOM 600 CA LYS A 64 -6.935 -8.016 10.732 1.00 25.00 C ATOM 601 C LYS A 64 -5.434 -8.054 11.015 1.00 25.00 C ATOM 602 O LYS A 64 -4.965 -7.479 11.999 1.00 25.00 O ATOM 603 CB LYS A 64 -7.614 -9.222 11.394 1.00 25.00 C ATOM 604 CG LYS A 64 -9.126 -8.976 11.496 1.00 25.00 C ATOM 605 CD LYS A 64 -9.791 -9.255 10.144 1.00 25.00 C ATOM 606 CE LYS A 64 -11.312 -9.316 10.319 1.00 25.00 C ATOM 607 NZ LYS A 64 -11.689 -10.612 10.951 1.00 25.00 N ATOM 0 H LYS A 64 -7.852 -8.742 8.985 1.00 25.00 H new ATOM 0 HA LYS A 64 -7.344 -7.095 11.146 1.00 25.00 H new ATOM 0 HB2 LYS A 64 -7.421 -10.124 10.813 1.00 25.00 H new ATOM 0 HB3 LYS A 64 -7.195 -9.387 12.387 1.00 25.00 H new ATOM 0 HG2 LYS A 64 -9.557 -9.619 12.263 1.00 25.00 H new ATOM 0 HG3 LYS A 64 -9.316 -7.947 11.799 1.00 25.00 H new ATOM 0 HD2 LYS A 64 -9.528 -8.474 9.431 1.00 25.00 H new ATOM 0 HD3 LYS A 64 -9.424 -10.196 9.735 1.00 25.00 H new ATOM 0 HE2 LYS A 64 -11.651 -8.485 10.938 1.00 25.00 H new ATOM 0 HE3 LYS A 64 -11.804 -9.214 9.352 1.00 25.00 H new ATOM 0 HZ1 LYS A 64 -12.708 -10.776 10.826 1.00 25.00 H new ATOM 0 HZ2 LYS A 64 -11.157 -11.385 10.502 1.00 25.00 H new ATOM 0 HZ3 LYS A 64 -11.465 -10.581 11.966 1.00 25.00 H new ATOM 621 N GLY A 65 -4.688 -8.730 10.144 1.00 25.00 N ATOM 622 CA GLY A 65 -3.240 -8.837 10.307 1.00 25.00 C ATOM 623 C GLY A 65 -2.527 -7.649 9.675 1.00 25.00 C ATOM 624 O GLY A 65 -2.494 -6.557 10.244 1.00 25.00 O ATOM 0 H GLY A 65 -5.059 -9.209 9.323 1.00 25.00 H new ATOM 0 HA2 GLY A 65 -2.993 -8.891 11.367 1.00 25.00 H new ATOM 0 HA3 GLY A 65 -2.887 -9.762 9.850 1.00 25.00 H new ATOM 628 N LYS A 66 -1.948 -7.870 8.499 1.00 12.50 N ATOM 629 CA LYS A 66 -1.228 -6.811 7.805 1.00 12.50 C ATOM 630 C LYS A 66 -1.325 -6.977 6.291 1.00 12.50 C ATOM 631 O LYS A 66 -1.413 -8.097 5.780 1.00 12.50 O ATOM 632 CB LYS A 66 0.248 -6.836 8.223 1.00 12.50 C ATOM 633 CG LYS A 66 0.944 -8.051 7.594 1.00 12.50 C ATOM 634 CD LYS A 66 2.432 -8.046 7.952 1.00 12.50 C ATOM 635 CE LYS A 66 3.113 -9.236 7.274 1.00 12.50 C ATOM 636 NZ LYS A 66 2.563 -10.502 7.832 1.00 12.50 N ATOM 0 H LYS A 66 -1.963 -8.765 8.011 1.00 12.50 H new ATOM 0 HA LYS A 66 -1.680 -5.857 8.077 1.00 12.50 H new ATOM 0 HB2 LYS A 66 0.741 -5.917 7.905 1.00 12.50 H new ATOM 0 HB3 LYS A 66 0.328 -6.881 9.309 1.00 12.50 H new ATOM 0 HG2 LYS A 66 0.479 -8.971 7.949 1.00 12.50 H new ATOM 0 HG3 LYS A 66 0.822 -8.030 6.511 1.00 12.50 H new ATOM 0 HD2 LYS A 66 2.894 -7.113 7.628 1.00 12.50 H new ATOM 0 HD3 LYS A 66 2.559 -8.106 9.033 1.00 12.50 H new ATOM 0 HE2 LYS A 66 2.949 -9.198 6.197 1.00 12.50 H new ATOM 0 HE3 LYS A 66 4.190 -9.193 7.434 1.00 12.50 H new ATOM 0 HZ1 LYS A 66 3.218 -11.284 7.630 1.00 12.50 H new ATOM 0 HZ2 LYS A 66 2.445 -10.406 8.861 1.00 12.50 H new ATOM 0 HZ3 LYS A 66 1.641 -10.702 7.395 1.00 12.50 H new ATOM 650 N TRP A 67 -1.275 -5.853 5.584 1.00 99.99 N ATOM 651 CA TRP A 67 -1.321 -5.858 4.128 1.00 99.99 C ATOM 652 C TRP A 67 -0.014 -5.278 3.601 1.00 99.99 C ATOM 653 O TRP A 67 0.731 -4.642 4.347 1.00 99.99 O ATOM 654 CB TRP A 67 -2.520 -5.040 3.629 1.00 99.99 C ATOM 655 CG TRP A 67 -2.306 -4.590 2.214 1.00 99.99 C ATOM 656 CD1 TRP A 67 -1.773 -3.402 1.856 1.00 99.99 C ATOM 657 CD2 TRP A 67 -2.612 -5.290 0.972 1.00 99.99 C ATOM 658 NE1 TRP A 67 -1.748 -3.317 0.478 1.00 99.99 N ATOM 659 CE2 TRP A 67 -2.243 -4.459 -0.113 1.00 99.99 C ATOM 660 CE3 TRP A 67 -3.168 -6.547 0.683 1.00 99.99 C ATOM 661 CZ2 TRP A 67 -2.418 -4.862 -1.436 1.00 99.99 C ATOM 662 CZ3 TRP A 67 -3.344 -6.955 -0.648 1.00 99.99 C ATOM 663 CH2 TRP A 67 -2.969 -6.115 -1.706 1.00 99.99 C ATOM 0 H TRP A 67 -1.202 -4.924 5.999 1.00 99.99 H new ATOM 0 HA TRP A 67 -1.441 -6.878 3.763 1.00 99.99 H new ATOM 0 HB2 TRP A 67 -3.427 -5.641 3.691 1.00 99.99 H new ATOM 0 HB3 TRP A 67 -2.668 -4.173 4.273 1.00 99.99 H new ATOM 0 HD1 TRP A 67 -1.423 -2.641 2.538 1.00 99.99 H new ATOM 0 HE1 TRP A 67 -1.405 -2.508 -0.039 1.00 99.99 H new ATOM 0 HE3 TRP A 67 -3.462 -7.203 1.489 1.00 99.99 H new ATOM 0 HZ2 TRP A 67 -2.129 -4.209 -2.246 1.00 99.99 H new ATOM 0 HZ3 TRP A 67 -3.772 -7.924 -0.859 1.00 99.99 H new ATOM 0 HH2 TRP A 67 -3.106 -6.437 -2.728 1.00 99.99 H new ATOM 674 N TYR A 68 0.270 -5.510 2.328 1.00 99.99 N ATOM 675 CA TYR A 68 1.502 -5.012 1.743 1.00 99.99 C ATOM 676 C TYR A 68 1.223 -3.894 0.756 1.00 99.99 C ATOM 677 O TYR A 68 0.413 -4.040 -0.154 1.00 99.99 O ATOM 678 CB TYR A 68 2.244 -6.151 1.065 1.00 99.99 C ATOM 679 CG TYR A 68 3.061 -6.860 2.116 1.00 99.99 C ATOM 680 CD1 TYR A 68 4.215 -6.254 2.632 1.00 99.99 C ATOM 681 CD2 TYR A 68 2.661 -8.117 2.587 1.00 99.99 C ATOM 682 CE1 TYR A 68 4.967 -6.905 3.615 1.00 99.99 C ATOM 683 CE2 TYR A 68 3.416 -8.767 3.570 1.00 99.99 C ATOM 684 CZ TYR A 68 4.568 -8.161 4.082 1.00 99.99 C ATOM 685 OH TYR A 68 5.310 -8.801 5.054 1.00 99.99 O ATOM 0 H TYR A 68 -0.328 -6.033 1.689 1.00 99.99 H new ATOM 0 HA TYR A 68 2.126 -4.604 2.538 1.00 99.99 H new ATOM 0 HB2 TYR A 68 1.541 -6.841 0.598 1.00 99.99 H new ATOM 0 HB3 TYR A 68 2.889 -5.769 0.273 1.00 99.99 H new ATOM 0 HD1 TYR A 68 4.523 -5.284 2.270 1.00 99.99 H new ATOM 0 HD2 TYR A 68 1.771 -8.584 2.192 1.00 99.99 H new ATOM 0 HE1 TYR A 68 5.856 -6.438 4.013 1.00 99.99 H new ATOM 0 HE2 TYR A 68 3.109 -9.737 3.933 1.00 99.99 H new ATOM 0 HH TYR A 68 4.896 -9.663 5.267 1.00 99.99 H new ATOM 695 N CYS A 69 1.902 -2.779 0.972 1.00 99.99 N ATOM 696 CA CYS A 69 1.756 -1.586 0.146 1.00 99.99 C ATOM 697 C CYS A 69 1.414 -1.897 -1.314 1.00 99.99 C ATOM 698 O CYS A 69 0.764 -1.097 -1.984 1.00 99.99 O ATOM 699 CB CYS A 69 3.041 -0.765 0.218 1.00 99.99 C ATOM 700 SG CYS A 69 4.494 -1.831 0.623 1.00 99.99 S ATOM 0 H CYS A 69 2.576 -2.673 1.731 1.00 99.99 H new ATOM 0 HA CYS A 69 0.914 -1.020 0.544 1.00 99.99 H new ATOM 0 HB2 CYS A 69 3.209 -0.264 -0.735 1.00 99.99 H new ATOM 0 HB3 CYS A 69 2.936 0.014 0.974 1.00 99.99 H new ATOM 705 N SER A 70 1.844 -3.051 -1.799 1.00 99.99 N ATOM 706 CA SER A 70 1.571 -3.446 -3.175 1.00 99.99 C ATOM 707 C SER A 70 1.888 -4.921 -3.361 1.00 99.99 C ATOM 708 O SER A 70 2.618 -5.509 -2.558 1.00 99.99 O ATOM 709 CB SER A 70 2.420 -2.608 -4.137 1.00 99.99 C ATOM 710 OG SER A 70 1.973 -2.817 -5.470 1.00 99.99 O ATOM 0 H SER A 70 2.383 -3.731 -1.263 1.00 99.99 H new ATOM 0 HA SER A 70 0.516 -3.277 -3.391 1.00 99.99 H new ATOM 0 HB2 SER A 70 2.345 -1.552 -3.879 1.00 99.99 H new ATOM 0 HB3 SER A 70 3.470 -2.885 -4.047 1.00 99.99 H new ATOM 0 HG SER A 70 2.515 -2.280 -6.085 1.00 99.99 H new ATOM 716 N LYS A 71 1.347 -5.522 -4.421 1.00 99.99 N ATOM 717 CA LYS A 71 1.605 -6.933 -4.684 1.00 99.99 C ATOM 718 C LYS A 71 3.109 -7.188 -4.614 1.00 99.99 C ATOM 719 O LYS A 71 3.553 -8.286 -4.275 1.00 99.99 O ATOM 720 CB LYS A 71 1.047 -7.337 -6.056 1.00 99.99 C ATOM 721 CG LYS A 71 1.863 -6.678 -7.175 1.00 99.99 C ATOM 722 CD LYS A 71 1.257 -7.049 -8.534 1.00 99.99 C ATOM 723 CE LYS A 71 2.247 -6.714 -9.653 1.00 99.99 C ATOM 724 NZ LYS A 71 1.595 -6.946 -10.974 1.00 99.99 N ATOM 0 H LYS A 71 0.739 -5.062 -5.099 1.00 99.99 H new ATOM 0 HA LYS A 71 1.103 -7.540 -3.930 1.00 99.99 H new ATOM 0 HB2 LYS A 71 1.077 -8.421 -6.164 1.00 99.99 H new ATOM 0 HB3 LYS A 71 0.002 -7.038 -6.134 1.00 99.99 H new ATOM 0 HG2 LYS A 71 1.865 -5.595 -7.049 1.00 99.99 H new ATOM 0 HG3 LYS A 71 2.901 -7.007 -7.125 1.00 99.99 H new ATOM 0 HD2 LYS A 71 1.015 -8.112 -8.556 1.00 99.99 H new ATOM 0 HD3 LYS A 71 0.324 -6.506 -8.687 1.00 99.99 H new ATOM 0 HE2 LYS A 71 2.569 -5.676 -9.571 1.00 99.99 H new ATOM 0 HE3 LYS A 71 3.140 -7.333 -9.562 1.00 99.99 H new ATOM 0 HZ1 LYS A 71 2.265 -6.719 -11.736 1.00 99.99 H new ATOM 0 HZ2 LYS A 71 1.309 -7.943 -11.050 1.00 99.99 H new ATOM 0 HZ3 LYS A 71 0.756 -6.338 -11.059 1.00 99.99 H new ATOM 738 N ASP A 72 3.882 -6.140 -4.907 1.00 99.99 N ATOM 739 CA ASP A 72 5.336 -6.216 -4.847 1.00 99.99 C ATOM 740 C ASP A 72 5.796 -5.931 -3.422 1.00 99.99 C ATOM 741 O ASP A 72 6.622 -6.653 -2.873 1.00 99.99 O ATOM 742 CB ASP A 72 5.958 -5.199 -5.808 1.00 99.99 C ATOM 743 CG ASP A 72 5.560 -5.520 -7.249 1.00 99.99 C ATOM 744 OD1 ASP A 72 5.405 -6.691 -7.556 1.00 99.99 O ATOM 745 OD2 ASP A 72 5.418 -4.589 -8.025 1.00 99.99 O ATOM 0 H ASP A 72 3.520 -5.229 -5.188 1.00 99.99 H new ATOM 0 HA ASP A 72 5.657 -7.215 -5.141 1.00 99.99 H new ATOM 0 HB2 ASP A 72 5.628 -4.193 -5.548 1.00 99.99 H new ATOM 0 HB3 ASP A 72 7.044 -5.213 -5.711 1.00 99.99 H new ATOM 750 N CYS A 73 5.228 -4.882 -2.823 1.00 12.50 N ATOM 751 CA CYS A 73 5.550 -4.511 -1.442 1.00 12.50 C ATOM 752 C CYS A 73 5.511 -5.767 -0.556 1.00 12.50 C ATOM 753 O CYS A 73 6.110 -5.803 0.511 1.00 12.50 O ATOM 754 CB CYS A 73 4.524 -3.475 -0.958 1.00 12.50 C ATOM 755 SG CYS A 73 5.252 -2.241 0.236 1.00 12.50 S ATOM 0 H CYS A 73 4.543 -4.274 -3.272 1.00 12.50 H new ATOM 0 HA CYS A 73 6.549 -4.078 -1.386 1.00 12.50 H new ATOM 0 HB2 CYS A 73 4.117 -2.944 -1.819 1.00 12.50 H new ATOM 0 HB3 CYS A 73 3.692 -3.991 -0.478 1.00 12.50 H new ATOM 0 HG CYS A 73 4.340 -1.867 1.083 1.00 12.50 H new ATOM 760 N LYS A 74 4.816 -6.809 -1.031 1.00 12.50 N ATOM 761 CA LYS A 74 4.732 -8.074 -0.300 1.00 12.50 C ATOM 762 C LYS A 74 5.880 -8.985 -0.727 1.00 12.50 C ATOM 763 O LYS A 74 6.571 -9.568 0.107 1.00 12.50 O ATOM 764 CB LYS A 74 3.402 -8.775 -0.596 1.00 16.66 C ATOM 765 CG LYS A 74 3.351 -10.124 0.132 1.00 16.66 C ATOM 766 CD LYS A 74 1.953 -10.727 -0.014 1.00 50.00 C ATOM 767 CE LYS A 74 1.808 -11.939 0.909 1.00 50.00 C ATOM 768 NZ LYS A 74 1.428 -11.481 2.274 1.00 50.00 N ATOM 0 H LYS A 74 4.307 -6.798 -1.915 1.00 12.50 H new ATOM 0 HA LYS A 74 4.796 -7.865 0.768 1.00 12.50 H new ATOM 0 HB2 LYS A 74 2.571 -8.147 -0.276 1.00 16.66 H new ATOM 0 HB3 LYS A 74 3.292 -8.927 -1.670 1.00 16.66 H new ATOM 0 HG2 LYS A 74 4.097 -10.802 -0.283 1.00 16.66 H new ATOM 0 HG3 LYS A 74 3.593 -9.990 1.186 1.00 16.66 H new ATOM 0 HD2 LYS A 74 1.198 -9.980 0.231 1.00 50.00 H new ATOM 0 HD3 LYS A 74 1.782 -11.025 -1.049 1.00 50.00 H new ATOM 0 HE2 LYS A 74 1.051 -12.619 0.518 1.00 50.00 H new ATOM 0 HE3 LYS A 74 2.745 -12.494 0.948 1.00 50.00 H new ATOM 0 HZ1 LYS A 74 1.701 -12.203 2.971 1.00 50.00 H new ATOM 0 HZ2 LYS A 74 1.918 -10.589 2.490 1.00 50.00 H new ATOM 0 HZ3 LYS A 74 0.400 -11.330 2.316 1.00 50.00 H new ATOM 782 N GLU A 75 6.067 -9.096 -2.043 1.00 12.50 N ATOM 783 CA GLU A 75 7.128 -9.930 -2.603 1.00 12.50 C ATOM 784 C GLU A 75 8.500 -9.372 -2.229 1.00 12.50 C ATOM 785 O GLU A 75 9.436 -10.126 -1.961 1.00 12.50 O ATOM 786 CB GLU A 75 6.990 -9.982 -4.129 1.00 50.00 C ATOM 787 CG GLU A 75 7.955 -11.022 -4.709 1.00 50.00 C ATOM 788 CD GLU A 75 7.827 -11.088 -6.234 1.00 50.00 C ATOM 789 OE1 GLU A 75 7.065 -10.310 -6.789 1.00 50.00 O ATOM 790 OE2 GLU A 75 8.497 -11.920 -6.825 1.00 50.00 O ATOM 0 H GLU A 75 5.496 -8.618 -2.740 1.00 12.50 H new ATOM 0 HA GLU A 75 7.037 -10.936 -2.193 1.00 12.50 H new ATOM 0 HB2 GLU A 75 5.965 -10.234 -4.401 1.00 50.00 H new ATOM 0 HB3 GLU A 75 7.201 -9.001 -4.555 1.00 50.00 H new ATOM 0 HG2 GLU A 75 8.979 -10.768 -4.436 1.00 50.00 H new ATOM 0 HG3 GLU A 75 7.744 -12.001 -4.279 1.00 50.00 H new ATOM 797 N ILE A 76 8.607 -8.046 -2.209 1.00 16.66 N ATOM 798 CA ILE A 76 9.861 -7.385 -1.863 1.00 16.66 C ATOM 799 C ILE A 76 10.308 -7.806 -0.463 1.00 16.66 C ATOM 800 O ILE A 76 11.504 -7.898 -0.185 1.00 16.66 O ATOM 801 CB ILE A 76 9.677 -5.861 -1.916 1.00 50.00 C ATOM 802 CG1 ILE A 76 9.281 -5.436 -3.338 1.00 50.00 C ATOM 803 CG2 ILE A 76 10.986 -5.167 -1.529 1.00 50.00 C ATOM 804 CD1 ILE A 76 8.605 -4.060 -3.298 1.00 50.00 C ATOM 0 H ILE A 76 7.841 -7.409 -2.428 1.00 16.66 H new ATOM 0 HA ILE A 76 10.627 -7.679 -2.581 1.00 16.66 H new ATOM 0 HB ILE A 76 8.892 -5.574 -1.217 1.00 50.00 H new ATOM 0 HG12 ILE A 76 10.164 -5.399 -3.976 1.00 50.00 H new ATOM 0 HG13 ILE A 76 8.604 -6.172 -3.772 1.00 50.00 H new ATOM 0 HG21 ILE A 76 10.850 -4.086 -1.568 1.00 50.00 H new ATOM 0 HG22 ILE A 76 11.269 -5.461 -0.518 1.00 50.00 H new ATOM 0 HG23 ILE A 76 11.772 -5.459 -2.225 1.00 50.00 H new ATOM 0 HD11 ILE A 76 8.326 -3.762 -4.309 1.00 50.00 H new ATOM 0 HD12 ILE A 76 7.712 -4.111 -2.675 1.00 50.00 H new ATOM 0 HD13 ILE A 76 9.296 -3.327 -2.882 1.00 50.00 H new ATOM 816 N ALA A 77 9.336 -8.071 0.409 1.00 50.00 N ATOM 817 CA ALA A 77 9.635 -8.492 1.774 1.00 50.00 C ATOM 818 C ALA A 77 10.201 -9.906 1.758 1.00 50.00 C ATOM 819 O ALA A 77 11.216 -10.189 2.396 1.00 50.00 O ATOM 820 CB ALA A 77 8.365 -8.446 2.632 1.00 50.00 C ATOM 0 H ALA A 77 8.341 -8.002 0.195 1.00 50.00 H new ATOM 0 HA ALA A 77 10.371 -7.813 2.204 1.00 50.00 H new ATOM 0 HB1 ALA A 77 8.601 -8.762 3.648 1.00 50.00 H new ATOM 0 HB2 ALA A 77 7.975 -7.428 2.650 1.00 50.00 H new ATOM 0 HB3 ALA A 77 7.615 -9.115 2.209 1.00 50.00 H new ATOM 826 N ASN A 78 9.543 -10.781 1.003 1.00 50.00 N ATOM 827 CA ASN A 78 9.986 -12.163 0.877 1.00 50.00 C ATOM 828 C ASN A 78 11.280 -12.220 0.069 1.00 50.00 C ATOM 829 O ASN A 78 12.007 -13.214 0.108 1.00 50.00 O ATOM 830 CB ASN A 78 8.904 -12.992 0.181 1.00 50.00 C ATOM 831 CG ASN A 78 7.579 -12.846 0.924 1.00 50.00 C ATOM 832 OD1 ASN A 78 6.558 -12.513 0.319 1.00 50.00 O ATOM 833 ND2 ASN A 78 7.534 -13.076 2.207 1.00 50.00 N ATOM 0 H ASN A 78 8.702 -10.557 0.470 1.00 50.00 H new ATOM 0 HA ASN A 78 10.167 -12.572 1.871 1.00 50.00 H new ATOM 0 HB2 ASN A 78 8.790 -12.663 -0.852 1.00 50.00 H new ATOM 0 HB3 ASN A 78 9.200 -14.041 0.151 1.00 50.00 H new ATOM 0 HD21 ASN A 78 6.653 -12.980 2.712 1.00 50.00 H new ATOM 0 HD22 ASN A 78 8.380 -13.351 2.706 1.00 50.00 H new ATOM 926 N ALA P 1 -0.187 -3.909 9.607 1.00 0.00 N ATOM 927 CA ALA P 1 0.383 -2.751 8.862 1.00 0.00 C ATOM 928 C ALA P 1 -0.402 -1.488 9.199 1.00 0.00 C ATOM 929 O ALA P 1 -1.631 -1.517 9.276 1.00 0.00 O ATOM 930 CB ALA P 1 0.297 -3.028 7.357 1.00 0.00 C ATOM 0 H1 ALA P 1 0.524 -4.665 9.670 1.00 0.00 H new ATOM 0 H2 ALA P 1 -0.457 -3.607 10.565 1.00 0.00 H new ATOM 0 H3 ALA P 1 -1.027 -4.264 9.107 1.00 0.00 H new ATOM 0 HA ALA P 1 1.425 -2.609 9.147 1.00 0.00 H new ATOM 0 HB1 ALA P 1 0.713 -2.184 6.807 1.00 0.00 H new ATOM 0 HB2 ALA P 1 0.863 -3.929 7.120 1.00 0.00 H new ATOM 0 HB3 ALA P 1 -0.746 -3.169 7.072 1.00 0.00 H new ATOM 938 N ARG P 2 0.310 -0.374 9.383 1.00 0.00 N ATOM 939 CA ARG P 2 -0.346 0.899 9.690 1.00 0.00 C ATOM 940 C ARG P 2 -1.282 1.255 8.540 1.00 0.00 C ATOM 941 O ARG P 2 -0.832 1.423 7.408 1.00 0.00 O ATOM 942 CB ARG P 2 0.690 2.022 9.878 1.00 0.00 C ATOM 943 CG ARG P 2 2.071 1.439 10.221 1.00 0.00 C ATOM 944 CD ARG P 2 2.888 1.260 8.937 1.00 0.00 C ATOM 945 NE ARG P 2 4.263 0.868 9.249 1.00 0.00 N ATOM 946 CZ ARG P 2 5.287 1.705 9.081 1.00 0.00 C ATOM 947 NH1 ARG P 2 5.086 2.931 8.675 1.00 0.00 N ATOM 948 NH2 ARG P 2 6.502 1.301 9.333 1.00 0.00 N ATOM 0 H ARG P 2 1.327 -0.327 9.326 1.00 0.00 H new ATOM 0 HA ARG P 2 -0.906 0.795 10.619 1.00 0.00 H new ATOM 0 HB2 ARG P 2 0.757 2.617 8.967 1.00 0.00 H new ATOM 0 HB3 ARG P 2 0.366 2.693 10.674 1.00 0.00 H new ATOM 0 HG2 ARG P 2 2.596 2.102 10.908 1.00 0.00 H new ATOM 0 HG3 ARG P 2 1.957 0.481 10.728 1.00 0.00 H new ATOM 0 HD2 ARG P 2 2.423 0.502 8.307 1.00 0.00 H new ATOM 0 HD3 ARG P 2 2.890 2.190 8.369 1.00 0.00 H new ATOM 0 HE ARG P 2 4.443 -0.071 9.605 1.00 0.00 H new ATOM 0 HH11 ARG P 2 4.138 3.256 8.483 1.00 0.00 H new ATOM 0 HH12 ARG P 2 5.877 3.563 8.550 1.00 0.00 H new ATOM 0 HH21 ARG P 2 6.666 0.348 9.657 1.00 0.00 H new ATOM 0 HH22 ARG P 2 7.288 1.938 9.206 1.00 0.00 H new ATOM 962 N THR P 3 -2.585 1.331 8.812 1.00 0.00 N ATOM 963 CA THR P 3 -3.538 1.623 7.744 1.00 0.00 C ATOM 964 C THR P 3 -4.427 2.829 8.037 1.00 0.00 C ATOM 965 O THR P 3 -4.594 3.250 9.182 1.00 0.00 O ATOM 966 CB THR P 3 -4.424 0.395 7.488 1.00 0.00 C ATOM 967 OG1 THR P 3 -5.277 0.185 8.605 1.00 0.00 O ATOM 968 CG2 THR P 3 -3.549 -0.843 7.271 1.00 0.00 C ATOM 0 H THR P 3 -2.996 1.198 9.736 1.00 0.00 H new ATOM 0 HA THR P 3 -2.947 1.867 6.862 1.00 0.00 H new ATOM 0 HB THR P 3 -5.027 0.567 6.596 1.00 0.00 H new ATOM 0 HG1 THR P 3 -5.474 -0.771 8.691 1.00 0.00 H new ATOM 0 HG21 THR P 3 -4.184 -1.710 7.090 1.00 0.00 H new ATOM 0 HG22 THR P 3 -2.899 -0.683 6.411 1.00 0.00 H new ATOM 0 HG23 THR P 3 -2.940 -1.018 8.158 1.00 0.00 H new