FMO DATABASE

FMODB ID: PL7Q9

Calculation Name: 1L7L-A-Xray30

Preferred Name: PA-I galactophilic lectin

Target Type: SINGLE PROTEIN

Ligand Name: calcium ion

ligand 3-letter code: CA

PDB ID: 1L7L

Chain ID: A

ChEMBL ID: CHEMBL3351196

UniProt ID: Q05097

Base Structure: X-ray

Registration Date: 2018-09-06

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	Apo structure with with a 3 angstrom solvent shell.
Procedure	Auto-FMO protocol ver. 1.20180227

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	205
LigandCharge	CA+=2
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1129908.05812
FMO2-HF: Nuclear repulsion	1078157.124832
FMO2-HF: Total energy	-51750.933287
FMO2-MP2: Total energy	-51897.698621

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:1:ALA)

Summations of interaction energy for fragment #1(A:1:ALA)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-35.372	-29.212	3.01	-4.321	-4.852	-0.039

Interaction energy analysis for fragmet #1(A:1:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.841 / q_NPA : 0.919

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

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Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	LYS	1	0.998	1.008	3.793	30.424	32.107	-0.022	-0.813	-0.849	-0.002
4	A	4	GLY	0	0.020	0.024	6.257	1.121	1.121	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.856	-0.891	9.924	-17.379	-17.379	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.009	0.001	12.677	-0.376	-0.376	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.018	-0.001	15.207	0.720	0.720	0.000	0.000	0.000	0.000
8	A	8	ALA	0	0.051	0.013	18.901	-0.027	-0.027	0.000	0.000	0.000	0.000
9	A	9	ASN	0	0.108	0.107	21.395	-0.291	-0.291	0.000	0.000	0.000	0.000
10	A	10	ASN	0	0.054	0.101	17.757	1.065	1.065	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.730	-0.828	20.505	-12.158	-12.158	0.000	0.000	0.000	0.000
12	A	12	ALA	0	-0.016	0.003	20.803	-0.048	-0.048	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.013	0.024	17.391	-0.447	-0.447	0.000	0.000	0.000	0.000
14	A	14	GLN	0	-0.073	-0.043	12.198	1.577	1.577	0.000	0.000	0.000	0.000
15	A	15	VAL	0	0.032	0.020	11.893	-1.259	-1.259	0.000	0.000	0.000	0.000
16	A	16	THR	0	-0.024	-0.021	7.105	-2.856	-2.856	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.038	-0.017	4.729	-3.208	-3.162	-0.001	-0.011	-0.035	0.000
18	A	18	ILE	0	-0.010	-0.006	2.515	-6.267	-5.879	0.670	-0.383	-0.675	-0.003
19	A	19	ILE	0	0.008	0.004	6.223	5.462	5.462	0.000	0.000	0.000	0.000
20	A	20	TYR	0	-0.025	-0.018	8.801	-1.740	-1.740	0.000	0.000	0.000	0.000
21	A	21	ASN	0	-0.021	-0.035	10.275	3.486	3.486	0.000	0.000	0.000	0.000
22	A	22	PRO	0	0.033	0.003	12.855	-0.400	-0.400	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.080	0.055	15.289	-0.203	-0.203	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.719	-0.824	9.811	-30.652	-30.652	0.000	0.000	0.000	0.000
25	A	25	VAL	0	-0.019	0.037	10.773	1.718	1.718	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.050	-0.021	7.208	-4.109	-4.109	0.000	0.000	0.000	0.000
27	A	27	THR	0	0.002	-0.017	7.275	4.719	4.719	0.000	0.000	0.000	0.000
28	A	28	ILE	0	-0.045	-0.021	6.824	-5.114	-5.114	0.000	0.000	0.000	0.000
29	A	29	VAL	0	0.023	0.022	8.363	2.693	2.693	0.000	0.000	0.000	0.000
30	A	30	ALA	0	-0.004	-0.002	9.643	-1.947	-1.947	0.000	0.000	0.000	0.000
31	A	31	ALA	0	-0.017	-0.012	12.386	1.369	1.369	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.024	0.013	14.900	-0.562	-0.562	0.000	0.000	0.000	0.000
33	A	33	TRP	0	0.001	0.002	17.844	0.372	0.372	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.065	0.027	20.696	-0.138	-0.138	0.000	0.000	0.000	0.000
35	A	35	SER	0	0.226	0.191	22.582	0.403	0.403	0.000	0.000	0.000	0.000
36	A	36	TYR	0	0.904	0.740	25.720	-0.238	-0.238	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.258	0.051	27.440	0.297	0.297	0.000	0.000	0.000	0.000
38	A	38	PRO	0	0.113	0.199	30.059	0.208	0.208	0.000	0.000	0.000	0.000
39	A	39	THR	0	0.043	0.032	30.389	-0.346	-0.346	0.000	0.000	0.000	0.000
40	A	40	GLN	0	-0.018	0.029	29.208	-0.034	-0.034	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.862	0.920	24.136	11.406	11.406	0.000	0.000	0.000	0.000
42	A	42	TRP	0	-0.017	-0.001	24.536	0.167	0.167	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.076	0.034	20.606	-0.439	-0.439	0.000	0.000	0.000	0.000
44	A	44	PRO	0	0.012	-0.003	16.375	0.408	0.408	0.000	0.000	0.000	0.000
45	A	45	GLN	0	-0.001	0.008	18.699	-0.503	-0.503	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.018	0.031	21.357	0.402	0.402	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.737	-0.843	23.800	-9.944	-9.944	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.898	0.930	27.543	10.050	10.050	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.798	-0.900	29.174	-8.836	-8.836	0.000	0.000	0.000	0.000
50	A	50	HIS	0	0.809	0.894	30.260	0.377	0.377	0.000	0.000	0.000	0.000
51	A	51	PRO	0	0.028	0.035	31.548	-0.234	-0.234	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.692	-0.799	29.786	-10.697	-10.697	0.000	0.000	0.000	0.000
53	A	53	GLN	0	-0.009	0.008	31.656	0.166	0.166	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.035	0.015	31.306	0.151	0.151	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.042	0.004	26.121	-0.197	-0.197	0.000	0.000	0.000	0.000
56	A	56	ILE	0	-0.004	0.017	21.000	0.106	0.106	0.000	0.000	0.000	0.000
57	A	57	CYS	0	-0.035	0.014	21.038	-0.214	-0.214	0.000	0.000	0.000	0.000
58	A	58	HIS	1	0.824	0.894	23.982	10.910	10.910	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.808	-0.880	23.501	-11.759	-11.759	0.000	0.000	0.000	0.000
60	A	60	ALA	0	-0.013	-0.012	21.896	-0.411	-0.411	0.000	0.000	0.000	0.000
61	A	61	PHE	0	0.027	0.029	23.953	0.395	0.395	0.000	0.000	0.000	0.000
62	A	62	CYS	0	0.489	0.502	24.356	-0.649	-0.649	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.016	-0.003	23.454	0.157	0.157	0.000	0.000	0.000	0.000
64	A	64	ALA	0	-0.028	0.005	20.578	-0.449	-0.449	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.031	-0.012	12.863	-0.111	-0.111	0.000	0.000	0.000	0.000
66	A	66	VAL	0	-0.006	-0.003	17.009	0.180	0.180	0.000	0.000	0.000	0.000
67	A	67	MET	0	-0.012	0.000	12.507	-1.786	-1.786	0.000	0.000	0.000	0.000
68	A	68	LYS	1	0.959	0.991	14.875	16.086	16.086	0.000	0.000	0.000	0.000
69	A	69	ILE	0	0.036	0.019	12.377	-1.644	-1.644	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.020	0.014	14.516	1.183	1.183	0.000	0.000	0.000	0.000
71	A	71	ASN	0	-0.050	-0.029	16.464	-0.357	-0.357	0.000	0.000	0.000	0.000
72	A	72	SER	0	-0.018	-0.003	17.980	0.465	0.465	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.035	0.015	19.925	0.159	0.159	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.051	-0.044	19.177	-0.765	-0.765	0.000	0.000	0.000	0.000
75	A	75	ILE	0	0.045	0.033	16.092	0.636	0.636	0.000	0.000	0.000	0.000
76	A	76	PRO	0	0.016	0.000	17.259	-0.890	-0.890	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.007	0.015	12.773	-0.741	-0.741	0.000	0.000	0.000	0.000
78	A	78	ASN	0	0.011	0.001	15.669	0.359	0.359	0.000	0.000	0.000	0.000
79	A	79	THR	0	0.014	-0.004	15.710	-0.849	-0.849	0.000	0.000	0.000	0.000
80	A	80	GLY	0	-0.001	-0.002	12.630	-1.235	-1.235	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.026	0.008	11.883	1.380	1.380	0.000	0.000	0.000	0.000
82	A	82	PHE	0	0.022	-0.005	11.483	-2.110	-2.110	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.934	0.979	11.700	22.070	22.070	0.000	0.000	0.000	0.000
84	A	84	TRP	0	0.034	0.017	12.024	1.095	1.095	0.000	0.000	0.000	0.000
85	A	85	VAL	0	0.038	0.020	12.439	-1.776	-1.776	0.000	0.000	0.000	0.000
86	A	86	ALA	0	-0.011	0.000	14.326	0.931	0.931	0.000	0.000	0.000	0.000
87	A	87	PRO	0	0.030	0.011	15.985	0.544	0.544	0.000	0.000	0.000	0.000
88	A	88	ASN	0	0.061	0.016	18.958	-0.991	-0.991	0.000	0.000	0.000	0.000
89	A	89	ASN	0	-0.042	-0.029	20.835	0.189	0.189	0.000	0.000	0.000	0.000
90	A	90	VAL	0	-0.014	0.033	15.719	0.013	0.013	0.000	0.000	0.000	0.000
91	A	91	GLN	0	-0.023	-0.014	14.634	-0.232	-0.232	0.000	0.000	0.000	0.000
92	A	92	GLY	0	0.048	0.011	13.538	1.322	1.322	0.000	0.000	0.000	0.000
93	A	93	ALA	0	0.014	0.003	10.939	-1.796	-1.796	0.000	0.000	0.000	0.000
94	A	94	ILE	0	0.018	0.029	7.698	2.103	2.103	0.000	0.000	0.000	0.000
95	A	95	THR	0	0.000	0.009	10.687	-1.759	-1.759	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.027	-0.014	9.568	0.772	0.772	0.000	0.000	0.000	0.000
97	A	97	ILE	0	0.033	0.000	13.641	0.532	0.532	0.000	0.000	0.000	0.000
98	A	98	TYR	0	0.508	0.514	17.340	0.049	0.049	0.000	0.000	0.000	0.000
99	A	99	ASN	0	0.044	0.009	19.862	0.360	0.360	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	0.142	-0.146	22.483	-10.900	-10.900	0.000	0.000	0.000	0.000
101	A	101	VAL	0	0.486	0.505	25.832	-0.192	-0.192	0.000	0.000	0.000	0.000
102	A	102	PRO	0	0.426	0.489	27.121	-0.010	-0.010	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.118	0.062	28.615	0.471	0.471	0.000	0.000	0.000	0.000
104	A	104	THR	0	0.463	0.402	29.444	0.298	0.298	0.000	0.000	0.000	0.000
105	A	105	TYR	0	1.034	0.803	22.291	0.139	0.139	0.000	0.000	0.000	0.000
106	A	106	GLY	0	0.192	0.175	27.175	-0.243	-0.243	0.000	0.000	0.000	0.000
107	A	107	ASN	0	0.153	0.084	29.492	-0.286	-0.286	0.000	0.000	0.000	0.000
108	A	108	ASN	0	0.410	0.173	24.576	0.660	0.660	0.000	0.000	0.000	0.000
109	A	109	SER	0	0.057	0.145	25.091	0.056	0.056	0.000	0.000	0.000	0.000
110	A	110	GLY	0	0.056	0.023	22.181	-0.099	-0.099	0.000	0.000	0.000	0.000
111	A	111	SER	0	-0.049	-0.057	17.153	-0.067	-0.067	0.000	0.000	0.000	0.000
112	A	112	PHE	0	0.003	0.019	14.708	0.254	0.254	0.000	0.000	0.000	0.000
113	A	113	SER	0	-0.032	-0.008	11.647	-1.726	-1.726	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.007	-0.008	8.489	0.653	0.653	0.000	0.000	0.000	0.000
115	A	115	ASN	0	-0.006	-0.004	5.016	-6.364	-6.364	0.000	0.000	0.000	0.000
116	A	116	ILE	0	0.040	0.016	4.178	4.316	4.488	-0.001	-0.042	-0.129	0.000
117	A	117	GLY	0	-0.009	-0.012	2.540	-24.460	-21.520	2.063	-2.602	-2.402	-0.028
118	A	118	LYS	1	0.797	0.897	3.588	44.886	44.915	0.014	0.089	-0.132	0.000
119	A	119	ASP	-1	-0.772	-0.869	5.792	-33.037	-33.037	0.000	0.000	0.000	0.000
120	A	120	GLN	0	-0.007	-0.013	8.478	0.845	0.845	0.000	0.000	0.000	0.000
121	A	121	SER	-1	-0.876	-0.907	11.395	-20.492	-20.492	0.000	0.000	0.000	0.000
122	A	201	CA+	2	-6.221	-5.010	29.359	21.706	21.706	0.000	0.000	0.000	0.000
123	A	203	HOH	0	-0.034	-0.032	22.194	0.189	0.189	0.000	0.000	0.000	0.000
124	A	204	HOH	0	-0.007	-0.030	22.306	0.092	0.092	0.000	0.000	0.000	0.000
125	A	205	HOH	0	-0.002	-0.011	22.529	0.151	0.151	0.000	0.000	0.000	0.000
126	A	206	HOH	0	-0.017	-0.018	19.022	-0.210	-0.210	0.000	0.000	0.000	0.000
127	A	207	HOH	0	-0.019	-0.004	10.193	-0.795	-0.795	0.000	0.000	0.000	0.000
128	A	208	HOH	0	-0.008	-0.004	22.302	0.041	0.041	0.000	0.000	0.000	0.000
129	A	209	HOH	0	-0.038	-0.028	27.276	-0.125	-0.125	0.000	0.000	0.000	0.000
130	A	210	HOH	0	-0.015	-0.014	24.101	-0.162	-0.162	0.000	0.000	0.000	0.000
131	A	211	HOH	0	-0.006	-0.020	9.887	-0.587	-0.587	0.000	0.000	0.000	0.000
132	A	212	HOH	0	0.006	-0.009	26.909	0.034	0.034	0.000	0.000	0.000	0.000
133	A	213	HOH	0	-0.006	-0.013	22.703	-0.275	-0.275	0.000	0.000	0.000	0.000
134	A	214	HOH	0	-0.037	-0.029	12.434	0.429	0.429	0.000	0.000	0.000	0.000
135	A	215	HOH	0	-0.023	-0.028	30.712	-0.110	-0.110	0.000	0.000	0.000	0.000
136	A	216	HOH	0	-0.055	-0.049	24.729	0.108	0.108	0.000	0.000	0.000	0.000
137	A	217	HOH	0	0.032	0.018	16.192	0.280	0.280	0.000	0.000	0.000	0.000
138	A	219	HOH	0	0.023	0.011	24.889	0.113	0.113	0.000	0.000	0.000	0.000
139	A	220	HOH	0	-0.016	-0.016	27.198	-0.017	-0.017	0.000	0.000	0.000	0.000
140	A	221	HOH	0	-0.043	-0.035	2.807	-5.392	-4.548	0.288	-0.542	-0.589	-0.006
141	A	222	HOH	0	-0.025	-0.019	31.683	0.002	0.002	0.000	0.000	0.000	0.000
142	A	223	HOH	0	-0.004	-0.011	28.226	0.081	0.081	0.000	0.000	0.000	0.000
143	A	224	HOH	0	0.002	-0.007	30.815	-0.076	-0.076	0.000	0.000	0.000	0.000
144	A	225	HOH	0	0.005	-0.008	15.485	0.126	0.126	0.000	0.000	0.000	0.000
145	A	226	HOH	0	-0.008	-0.006	13.711	0.018	0.018	0.000	0.000	0.000	0.000
146	A	227	HOH	0	0.003	0.006	18.806	0.247	0.247	0.000	0.000	0.000	0.000
147	A	228	HOH	0	-0.019	-0.011	28.681	-0.159	-0.159	0.000	0.000	0.000	0.000
148	A	229	HOH	0	-0.041	-0.039	16.436	0.393	0.393	0.000	0.000	0.000	0.000
149	A	230	HOH	0	-0.040	-0.027	24.425	-0.140	-0.140	0.000	0.000	0.000	0.000
150	A	231	HOH	0	0.034	0.019	23.565	0.023	0.023	0.000	0.000	0.000	0.000
151	A	232	HOH	0	-0.047	-0.027	31.920	-0.096	-0.096	0.000	0.000	0.000	0.000
152	A	233	HOH	0	0.021	0.004	5.589	-0.565	-0.565	0.000	0.000	0.000	0.000
153	A	234	HOH	0	0.011	0.013	17.796	0.144	0.144	0.000	0.000	0.000	0.000
154	A	237	HOH	0	-0.041	-0.028	15.005	0.283	0.283	0.000	0.000	0.000	0.000
155	A	239	HOH	0	0.016	0.015	15.917	-0.590	-0.590	0.000	0.000	0.000	0.000
156	A	240	HOH	0	0.011	0.005	26.855	0.046	0.046	0.000	0.000	0.000	0.000
157	A	241	HOH	0	-0.009	-0.013	18.451	-0.235	-0.235	0.000	0.000	0.000	0.000
158	A	243	HOH	0	-0.059	-0.050	32.255	0.075	0.075	0.000	0.000	0.000	0.000
159	A	244	HOH	0	-0.040	-0.027	21.560	0.253	0.253	0.000	0.000	0.000	0.000
160	A	245	HOH	0	-0.021	-0.010	9.844	-0.390	-0.390	0.000	0.000	0.000	0.000
161	A	246	HOH	0	-0.032	-0.023	17.652	0.149	0.149	0.000	0.000	0.000	0.000
162	A	247	HOH	0	-0.002	-0.004	31.440	-0.106	-0.106	0.000	0.000	0.000	0.000
163	A	248	HOH	0	0.003	-0.001	33.648	0.014	0.014	0.000	0.000	0.000	0.000
164	A	249	HOH	0	-0.032	-0.017	14.295	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	250	HOH	0	-0.039	-0.039	29.493	0.112	0.112	0.000	0.000	0.000	0.000
166	A	251	HOH	0	-0.011	0.009	28.580	-0.147	-0.147	0.000	0.000	0.000	0.000
167	A	253	HOH	0	0.029	0.016	31.894	-0.089	-0.089	0.000	0.000	0.000	0.000
168	A	254	HOH	0	-0.040	-0.028	15.492	0.402	0.402	0.000	0.000	0.000	0.000
169	A	256	HOH	0	-0.015	-0.016	17.725	0.073	0.073	0.000	0.000	0.000	0.000
170	A	257	HOH	0	0.009	0.005	17.231	0.291	0.291	0.000	0.000	0.000	0.000
171	A	258	HOH	0	-0.038	-0.028	35.335	0.096	0.096	0.000	0.000	0.000	0.000
172	A	259	HOH	0	-0.024	-0.019	33.975	-0.020	-0.020	0.000	0.000	0.000	0.000
173	A	260	HOH	0	-0.043	-0.026	32.661	0.082	0.082	0.000	0.000	0.000	0.000
174	A	261	HOH	0	-0.055	-0.036	9.401	0.863	0.863	0.000	0.000	0.000	0.000
175	A	262	HOH	0	0.029	0.020	33.116	0.102	0.102	0.000	0.000	0.000	0.000
176	A	263	HOH	0	-0.022	-0.030	28.871	-0.156	-0.156	0.000	0.000	0.000	0.000
177	A	265	HOH	0	-0.025	-0.022	12.693	-0.080	-0.080	0.000	0.000	0.000	0.000
178	A	266	HOH	0	0.029	0.017	16.434	-0.506	-0.506	0.000	0.000	0.000	0.000
179	A	267	HOH	0	-0.021	-0.019	22.509	-0.225	-0.225	0.000	0.000	0.000	0.000
180	A	268	HOH	0	-0.009	-0.001	28.636	0.097	0.097	0.000	0.000	0.000	0.000
181	A	269	HOH	0	0.038	0.021	28.932	0.044	0.044	0.000	0.000	0.000	0.000
182	A	273	HOH	0	-0.037	-0.033	29.528	-0.021	-0.021	0.000	0.000	0.000	0.000
183	A	274	HOH	0	-0.037	-0.029	9.313	0.415	0.415	0.000	0.000	0.000	0.000
184	A	275	HOH	0	-0.054	-0.040	22.392	-0.253	-0.253	0.000	0.000	0.000	0.000
185	A	276	HOH	0	-0.034	-0.024	28.356	0.128	0.128	0.000	0.000	0.000	0.000
186	A	278	HOH	0	-0.009	-0.008	11.430	-0.461	-0.461	0.000	0.000	0.000	0.000
187	A	280	HOH	0	-0.047	-0.032	15.641	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	281	HOH	0	-0.023	-0.024	16.782	-0.069	-0.069	0.000	0.000	0.000	0.000
189	A	282	HOH	0	-0.003	-0.002	18.039	0.183	0.183	0.000	0.000	0.000	0.000
190	A	284	HOH	0	-0.012	0.000	5.573	-1.267	-1.267	0.000	0.000	0.000	0.000
191	A	285	HOH	0	-0.041	-0.033	33.187	0.034	0.034	0.000	0.000	0.000	0.000
192	A	286	HOH	0	-0.013	-0.010	32.961	0.073	0.073	0.000	0.000	0.000	0.000
193	A	288	HOH	0	0.014	0.008	30.419	-0.139	-0.139	0.000	0.000	0.000	0.000
194	A	289	HOH	0	-0.043	-0.041	29.906	-0.111	-0.111	0.000	0.000	0.000	0.000
195	A	290	HOH	0	-0.018	-0.025	19.369	0.070	0.070	0.000	0.000	0.000	0.000
196	A	292	HOH	0	-0.045	-0.030	19.557	0.326	0.326	0.000	0.000	0.000	0.000
197	A	293	HOH	0	0.020	0.014	15.103	-0.351	-0.351	0.000	0.000	0.000	0.000
198	A	295	HOH	0	-0.004	-0.002	13.883	0.706	0.706	0.000	0.000	0.000	0.000
199	A	297	HOH	0	-0.047	-0.027	27.385	0.084	0.084	0.000	0.000	0.000	0.000
200	A	299	HOH	0	-0.013	-0.009	22.654	0.223	0.223	0.000	0.000	0.000	0.000
201	A	300	HOH	0	-0.031	-0.020	27.061	-0.043	-0.043	0.000	0.000	0.000	0.000
202	A	302	HOH	0	-0.008	-0.012	4.369	4.920	4.978	-0.001	-0.017	-0.041	0.000
203	A	306	HOH	0	-0.023	-0.036	30.299	0.087	0.087	0.000	0.000	0.000	0.000
204	A	307	HOH	0	-0.003	0.020	31.961	-0.017	-0.017	0.000	0.000	0.000	0.000
205	A	308	HOH	0	-0.004	-0.006	28.235	-0.073	-0.073	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1:ALA)