# Details of computing
0: LPYGLU.cif
1: LPYGLU01.cif
2: LPYGLU02.cif
3: LPYGLU03.cif
4: LPYGLU04.cif
5: LPYGLU05.cif
6: LPYGLU06.cif
7: LPYGLU07.cif
8: LPYGLU08.cif
9: PYRGLU01.cif
10: PYRGLU10.cif
11: PYRGLU11.cif
12: PYRGLU12.cif
13: PYRGLU13.cif
14: XOJXOL.cif
15: XOJXOL01.cif
16: XOJXOL02.cif
17: XOJXOL03.cif
18: XOJXOL04.cif
19: XOJXOL05.cif
20: XOJXOL06.cif
-------------------------------------
| | 0 | 1 | 2 | 3 | 4 | 5 | 6 | 7 | 8 | 9 | 10 | 11 | 12 | 13 | 14 | 15 | 16 | 17 | 18 | 19 | 20 |
| 0 | 0.0000 |
0.0560 |
1.2523 |
0.1319 |
0.0939 |
0.0620 |
0.0189 |
0.0429 |
0.6515 |
10.5076 |
10.3253 |
10.7501 |
10.3227 |
9.8139 |
1.2607 |
1.2579 |
0.1363 |
0.1017 |
0.0541 |
0.0203 |
0.6558 |
| 1 | 0.0560 |
0.0000 |
1.3653 |
0.1868 |
0.1482 |
0.1137 |
0.0679 |
0.0124 |
0.5754 |
10.6795 |
10.8164 |
11.2431 |
10.4831 |
9.9607 |
1.3685 |
1.3751 |
0.1876 |
0.1504 |
0.1012 |
0.0545 |
0.5794 |
| 2 | 1.2523 |
1.3653 |
0.0000 |
1.2384 |
1.2247 |
1.2345 |
1.2784 |
1.3797 |
2.5963 |
11.5420 |
11.6893 |
11.7724 |
11.3613 |
11.1417 |
0.0130 |
0.0104 |
1.2347 |
1.2330 |
1.2339 |
1.2668 |
2.6093 |
| 3 | 0.1319 |
0.1868 |
1.2384 |
0.0000 |
0.0304 |
0.0689 |
0.1205 |
0.1848 |
0.7761 |
10.3792 |
10.5115 |
10.5970 |
10.1912 |
9.7131 |
1.2157 |
1.2168 |
0.0063 |
0.0345 |
0.0698 |
0.1261 |
0.7792 |
| 4 | 0.0939 |
0.1482 |
1.2247 |
0.0304 |
0.0000 |
0.0359 |
0.0804 |
0.1522 |
0.7550 |
10.4037 |
10.5361 |
10.6253 |
10.2165 |
9.7330 |
1.2187 |
1.2176 |
0.0252 |
0.0177 |
0.0304 |
0.0863 |
0.7584 |
| 5 | 0.0620 |
0.1137 |
1.2345 |
0.0689 |
0.0359 |
0.0000 |
0.0454 |
0.1142 |
0.7233 |
10.4574 |
10.5911 |
10.6846 |
10.2705 |
9.7798 |
1.2334 |
1.2325 |
0.0630 |
0.0354 |
0.0190 |
0.0513 |
0.7269 |
| 6 | 0.0189 |
0.0679 |
1.2784 |
0.1205 |
0.0804 |
0.0454 |
0.0000 |
0.0592 |
0.6674 |
10.5438 |
10.6819 |
10.7906 |
10.3638 |
9.8590 |
1.2743 |
1.2716 |
0.1154 |
0.0822 |
0.0369 |
0.0088 |
0.6714 |
| 7 | 0.0429 |
0.0124 |
1.3797 |
0.1848 |
0.1522 |
0.1142 |
0.0592 |
0.0000 |
0.5961 |
10.6220 |
10.4418 |
11.1903 |
10.4358 |
9.9181 |
1.3758 |
1.3702 |
0.1768 |
0.1410 |
0.0906 |
0.0447 |
0.6006 |
| 8 | 0.6515 |
0.5754 |
2.5963 |
0.7761 |
0.7550 |
0.7233 |
0.6674 |
0.5961 |
0.0000 |
10.8369 |
10.9874 |
11.4894 |
10.6625 |
10.3728 |
2.2707 |
2.4953 |
0.7693 |
0.7321 |
0.6976 |
0.6478 |
0.0143 |
| 9 | 10.5076 |
10.6795 |
11.5420 |
10.3792 |
10.4037 |
10.4574 |
10.5438 |
10.6220 |
10.8369 |
0.0000 |
0.1111 |
0.1023 |
0.0476 |
0.1067 |
11.3339 |
11.1244 |
10.6828 |
10.7591 |
10.8563 |
10.9805 |
11.4423 |
| 10 | 10.3253 |
10.8164 |
11.6893 |
10.5115 |
10.5361 |
10.5911 |
10.6819 |
10.4418 |
10.9874 |
0.1111 |
0.0000 |
0.1696 |
0.1172 |
0.1011 |
11.3446 |
11.1656 |
10.6864 |
10.7601 |
10.8500 |
10.9680 |
11.4127 |
| 11 | 10.7501 |
11.2431 |
11.7724 |
10.5970 |
10.6253 |
10.6846 |
10.7906 |
11.1903 |
11.4894 |
0.1023 |
0.1696 |
0.0000 |
0.0984 |
0.1896 |
11.5060 |
11.3069 |
10.9113 |
10.9961 |
11.0908 |
11.5039 |
12.1587 |
| 12 | 10.3227 |
10.4831 |
11.3613 |
10.1912 |
10.2165 |
10.2705 |
10.3638 |
10.4358 |
10.6625 |
0.0476 |
0.1172 |
0.0984 |
0.0000 |
0.0881 |
11.0962 |
10.9006 |
10.4847 |
10.5599 |
10.6554 |
10.7777 |
11.2548 |
| 13 | 9.8139 |
9.9607 |
11.1417 |
9.7131 |
9.7330 |
9.7798 |
9.8590 |
9.9181 |
10.3728 |
0.1067 |
0.1011 |
0.1896 |
0.0881 |
0.0000 |
10.8738 |
10.6904 |
9.8302 |
9.8947 |
9.9737 |
10.0780 |
10.8304 |
| 14 | 1.2607 |
1.3685 |
0.0130 |
1.2157 |
1.2187 |
1.2334 |
1.2743 |
1.3758 |
2.2707 |
11.3339 |
11.3446 |
11.5060 |
11.0962 |
10.8738 |
0.0000 |
0.0148 |
1.2362 |
1.2371 |
1.2394 |
1.2760 |
2.5869 |
| 15 | 1.2579 |
1.3751 |
0.0104 |
1.2168 |
1.2176 |
1.2325 |
1.2716 |
1.3702 |
2.4953 |
11.1244 |
11.1656 |
11.3069 |
10.9006 |
10.6904 |
0.0148 |
0.0000 |
1.2394 |
1.2382 |
1.2399 |
1.2748 |
2.6106 |
| 16 | 0.1363 |
0.1876 |
1.2347 |
0.0063 |
0.0252 |
0.0630 |
0.1154 |
0.1768 |
0.7693 |
10.6828 |
10.6864 |
10.9113 |
10.4847 |
9.8302 |
1.2362 |
1.2394 |
0.0000 |
0.0338 |
0.0744 |
0.1291 |
0.7756 |
| 17 | 0.1017 |
0.1504 |
1.2330 |
0.0345 |
0.0177 |
0.0354 |
0.0822 |
0.1410 |
0.7321 |
10.7591 |
10.7601 |
10.9961 |
10.5599 |
9.8947 |
1.2371 |
1.2382 |
0.0338 |
0.0000 |
0.0422 |
0.0936 |
0.7375 |
| 18 | 0.0541 |
0.1012 |
1.2339 |
0.0698 |
0.0304 |
0.0190 |
0.0369 |
0.0906 |
0.6976 |
10.8563 |
10.8500 |
11.0908 |
10.6554 |
9.9737 |
1.2394 |
1.2399 |
0.0744 |
0.0422 |
0.0000 |
0.0454 |
0.7030 |
| 19 | 0.0203 |
0.0545 |
1.2668 |
0.1261 |
0.0863 |
0.0513 |
0.0088 |
0.0447 |
0.6478 |
10.9805 |
10.9680 |
11.5039 |
10.7777 |
10.0780 |
1.2760 |
1.2748 |
0.1291 |
0.0936 |
0.0454 |
0.0000 |
0.6529 |
| 20 | 0.6558 |
0.5794 |
2.6093 |
0.7792 |
0.7584 |
0.7269 |
0.6714 |
0.6006 |
0.0143 |
11.4423 |
11.4127 |
12.1587 |
11.2548 |
10.8304 |
2.5869 |
2.6106 |
0.7756 |
0.7375 |
0.7030 |
0.6529 |
0.0000 |