TITLE R-Alanine merged with calcite surface CaCO3 CELL 6.4437296600 13.0038700500 1.0000000000 90.000000 90.000000 101.012062 COORD 6 0.4862504994 0.6448701089 7.1998460565 6 0.4367837003 0.6689320209 5.7537511396 1 0.6194256444 0.6938585702 7.4579433339 6 0.3162601591 0.6742650393 8.0624521979 8 0.4135506248 0.6067225074 4.8369203276 7 0.5063625589 0.5377714489 7.4731955485 1 0.3978781007 0.5047266531 8.1619109942 1 0.6526717633 0.5351071504 7.8342755023 8 0.4210264756 0.7707621216 5.5975252860 1 0.3895602683 0.7809604211 4.6611413843 1 0.2510477575 0.6127625981 8.6211838412 1 0.3790342143 0.7339051989 8.6580572988 1 0.2053974565 0.6957194660 7.4830550381 8 -0.2589638918 -0.2271852485 3.5004368084 8 -0.3714432684 0.1849574665 3.1054797025 8 -0.2280734102 0.3529494162 2.7105225965 20 -0.3405527868 -0.4849078689 2.3155654906 20 -0.3405527868 0.0150921311 2.3155654906 6 -0.3405527868 0.2650921311 2.3155654906 6 -0.3405527868 -0.2349078689 2.3155654906 8 0.3014046327 0.4294199974 1.9567264814 8 -0.4530321634 -0.3227651539 1.9206083846 8 0.1889252561 -0.1584372876 1.5617693754 8 -0.3096623052 -0.1547732042 1.5256512787 8 0.3322951143 0.0095546621 1.1668122695 8 -0.4221416818 0.2573695107 1.1306941727 20 0.2198157377 0.1716973770 0.7718551635 20 0.2198157377 -0.3283026230 0.7718551635 6 0.2198157377 -0.0783026230 0.7718551635 6 0.2198157377 0.4216973770 0.7718551635 8 -0.1382268428 0.0860252434 0.4130161543 8 0.1073363611 0.3338400920 0.3768980576 8 -0.2507062194 0.4981679583 0.0180590484 8 0.2507062194 -0.4981679583 -0.0180590484 8 -0.1073363611 -0.3338400920 -0.3768980576 8 0.1382268428 -0.0860252434 -0.4130161543 20 -0.2198157377 -0.1716973770 -0.7718551635 20 -0.2198157377 0.3283026230 -0.7718551635 6 -0.2198157377 -0.4216973770 -0.7718551635 6 -0.2198157377 0.0783026230 -0.7718551635 8 0.4221416818 -0.2573695107 -1.1306941727 8 -0.3322951143 -0.0095546621 -1.1668122695 8 0.3096623052 0.1547732042 -1.5256512787 8 -0.1889252561 0.1584372876 -1.5617693754 8 0.4530321634 0.3227651539 -1.9206083846 8 -0.3014046327 -0.4294199974 -1.9567264814 20 0.3405527868 0.4849078689 -2.3155654906 20 0.3405527868 -0.0150921311 -2.3155654906 6 0.3405527868 0.2349078689 -2.3155654906 6 0.3405527868 -0.2650921311 -2.3155654906 8 0.2280734102 -0.3529494162 -2.7105225965 8 0.3714432684 -0.1849574665 -3.1054797025 8 0.2589638918 0.2271852485 -3.5004368084 -1 0 0 0 BARICE .114953471941671 .832642680135831 .648841064093128 CONNB 44 1 2 1 3 1 4 1 6 2 5 2 9 4 11 4 12 4 13 6 7 6 8 9 10 14 20 15 19 16 19 19 26 20 22 20 24 21 30 23 29 25 29 29 36 30 32 31 40 35 39 39 46 40 42 40 44 41 50 43 49 45 49 49 53 50 51 50 52 17 17 18 18 27 27 28 28 33 33 34 34 37 37 38 38 47 47 48 48 BONDS 4 3 1 4 1 3 1 1 2 1 1 1 1 1 1 1 1 1 3 3 1 1 1 1 1 1 1 1 3 2 1 1 1 1 1 1 1 1 2 3 1 1 1 1 1 1 1 1 3 3 1 1 1 FRAG 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1