FMO DATABASE

FMODB ID: X6GKZ

Calculation Name: 3SNS-A-Xray34

Preferred Name:

Target Type:

Ligand Name: chloride ion

ligand 3-letter code: CL

PDB ID: 3SNS

Chain ID: A

ChEMBL ID:

UniProt ID: P0A903

Base Structure: X-ray

Registration Date: 2018-09-07

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	189
LigandCharge	CL-=-1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1106906.145876
FMO2-HF: Nuclear repulsion	1055424.375442
FMO2-HF: Total energy	-51481.770434
FMO2-MP2: Total energy	-51626.859625

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:224:ALA)

Summations of interaction energy for fragment #1(A:224: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.
-104.566	-102.701	-0.018	-0.885	-0.963	-0.002

Interaction energy analysis for fragmet #1(A:224:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.844 / q_NPA : 0.908

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

Sort

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	226	THR	0	0.062	0.026	3.794	-2.588	-0.856	-0.020	-0.827	-0.886	-0.002
4	A	227	THR	0	0.006	0.039	5.543	4.373	4.373	0.000	0.000	0.000	0.000
5	A	228	MET	0	-0.035	-0.014	6.559	-2.461	-2.461	0.000	0.000	0.000	0.000
6	A	229	ASP	-1	-0.816	-0.888	9.052	-20.436	-20.436	0.000	0.000	0.000	0.000
7	A	230	VAL	0	-0.027	-0.018	10.633	0.964	0.964	0.000	0.000	0.000	0.000
8	A	231	GLN	0	-0.068	-0.034	13.977	0.941	0.941	0.000	0.000	0.000	0.000
9	A	232	SER	0	0.018	0.014	17.304	0.152	0.152	0.000	0.000	0.000	0.000
10	A	233	ALA	0	-0.027	-0.016	21.073	-0.121	-0.121	0.000	0.000	0.000	0.000
11	A	234	ALA	0	0.027	0.012	23.278	0.232	0.232	0.000	0.000	0.000	0.000
12	A	235	ASP	-1	-0.715	-0.845	26.450	-10.048	-10.048	0.000	0.000	0.000	0.000
13	A	236	ASP	-1	-0.868	-0.936	28.114	-9.512	-9.512	0.000	0.000	0.000	0.000
14	A	237	THR	0	-0.108	-0.051	30.866	0.405	0.405	0.000	0.000	0.000	0.000
15	A	238	GLY	0	-0.017	-0.015	31.109	0.258	0.258	0.000	0.000	0.000	0.000
16	A	239	LEU	0	-0.063	-0.011	30.776	-0.015	-0.015	0.000	0.000	0.000	0.000
17	A	240	PRO	0	-0.002	0.010	26.995	-0.357	-0.357	0.000	0.000	0.000	0.000
18	A	241	MET	0	-0.027	-0.003	23.126	0.183	0.183	0.000	0.000	0.000	0.000
19	A	242	LEU	0	0.021	0.028	19.085	-0.286	-0.286	0.000	0.000	0.000	0.000
20	A	243	VAL	0	-0.008	-0.011	16.930	0.278	0.278	0.000	0.000	0.000	0.000
21	A	244	VAL	0	0.032	0.013	13.462	-0.738	-0.738	0.000	0.000	0.000	0.000
22	A	245	ARG	1	0.947	0.970	10.634	21.465	21.465	0.000	0.000	0.000	0.000
23	A	246	GLY	0	0.023	-0.007	10.973	-2.534	-2.534	0.000	0.000	0.000	0.000
24	A	247	PRO	0	0.029	0.031	13.201	0.932	0.932	0.000	0.000	0.000	0.000
25	A	248	PHE	0	0.068	0.033	16.540	-0.542	-0.542	0.000	0.000	0.000	0.000
26	A	249	ASN	0	-0.030	-0.004	17.024	0.695	0.695	0.000	0.000	0.000	0.000
27	A	250	VAL	0	-0.012	-0.009	12.114	-0.145	-0.145	0.000	0.000	0.000	0.000
28	A	251	VAL	0	0.040	0.012	14.642	-0.307	-0.307	0.000	0.000	0.000	0.000
29	A	252	TRP	0	-0.036	-0.043	16.488	0.133	0.133	0.000	0.000	0.000	0.000
30	A	253	GLN	0	0.037	0.014	17.235	0.464	0.464	0.000	0.000	0.000	0.000
31	A	254	ARG	1	0.867	0.918	9.084	26.830	26.830	0.000	0.000	0.000	0.000
32	A	255	LEU	0	0.016	0.018	16.548	-0.095	-0.095	0.000	0.000	0.000	0.000
33	A	256	PRO	0	-0.001	0.021	19.042	0.070	0.070	0.000	0.000	0.000	0.000
34	A	257	ALA	0	0.074	0.033	18.165	0.337	0.337	0.000	0.000	0.000	0.000
35	A	258	ALA	0	0.013	0.010	16.048	-0.051	-0.051	0.000	0.000	0.000	0.000
36	A	259	LEU	0	-0.009	-0.018	17.817	0.277	0.277	0.000	0.000	0.000	0.000
37	A	260	GLU	-1	-0.968	-0.972	21.195	-12.833	-12.833	0.000	0.000	0.000	0.000
38	A	261	LYS	1	0.826	0.929	14.683	20.752	20.752	0.000	0.000	0.000	0.000
39	A	262	VAL	0	0.002	0.010	19.537	0.128	0.128	0.000	0.000	0.000	0.000
40	A	263	GLY	0	0.044	0.035	22.314	0.493	0.493	0.000	0.000	0.000	0.000
41	A	264	MET	0	-0.085	-0.035	23.940	0.510	0.510	0.000	0.000	0.000	0.000
42	A	265	LYS	1	0.942	0.977	24.961	9.523	9.523	0.000	0.000	0.000	0.000
43	A	266	VAL	0	0.037	0.004	24.684	0.312	0.312	0.000	0.000	0.000	0.000
44	A	267	THR	0	-0.094	-0.034	27.682	0.248	0.248	0.000	0.000	0.000	0.000
45	A	268	ASP	-1	-0.813	-0.899	30.510	-9.019	-9.019	0.000	0.000	0.000	0.000
46	A	269	SER	0	-0.046	-0.009	27.278	-0.194	-0.194	0.000	0.000	0.000	0.000
47	A	270	THR	0	0.007	0.009	29.420	0.184	0.184	0.000	0.000	0.000	0.000
48	A	271	ARG	1	0.939	0.945	21.311	13.234	13.234	0.000	0.000	0.000	0.000
49	A	272	SER	0	-0.037	-0.027	27.413	-0.042	-0.042	0.000	0.000	0.000	0.000
50	A	273	GLN	0	-0.003	-0.008	29.816	0.089	0.089	0.000	0.000	0.000	0.000
51	A	274	GLY	0	0.005	0.026	26.234	-0.019	-0.019	0.000	0.000	0.000	0.000
52	A	275	ASN	0	-0.031	-0.018	26.514	-0.158	-0.158	0.000	0.000	0.000	0.000
53	A	276	MET	0	0.001	-0.001	22.481	-0.019	-0.019	0.000	0.000	0.000	0.000
54	A	277	ALA	0	0.009	0.018	27.877	0.082	0.082	0.000	0.000	0.000	0.000
55	A	278	VAL	0	-0.011	-0.012	25.723	-0.199	-0.199	0.000	0.000	0.000	0.000
56	A	279	THR	0	0.014	-0.005	29.111	0.347	0.347	0.000	0.000	0.000	0.000
57	A	280	TYR	0	-0.072	-0.047	26.294	-0.384	-0.384	0.000	0.000	0.000	0.000
58	A	281	LYS	1	0.938	0.980	28.995	10.533	10.533	0.000	0.000	0.000	0.000
59	A	282	PRO	0	0.005	0.008	28.257	-0.367	-0.367	0.000	0.000	0.000	0.000
60	A	283	LEU	0	0.013	0.007	23.148	0.264	0.264	0.000	0.000	0.000	0.000
61	A	284	SER	0	-0.014	-0.014	27.815	0.174	0.174	0.000	0.000	0.000	0.000
62	A	285	ASP	-1	-0.814	-0.905	27.893	-10.437	-10.437	0.000	0.000	0.000	0.000
63	A	286	SER	0	-0.034	0.001	27.140	-0.258	-0.258	0.000	0.000	0.000	0.000
64	A	287	ASP	-1	-0.787	-0.871	24.831	-12.492	-12.492	0.000	0.000	0.000	0.000
65	A	288	TRP	0	-0.041	-0.016	22.568	-0.873	-0.873	0.000	0.000	0.000	0.000
66	A	289	GLN	0	-0.039	-0.033	22.181	-0.307	-0.307	0.000	0.000	0.000	0.000
67	A	290	GLU	-1	-0.995	-0.987	21.212	-14.243	-14.243	0.000	0.000	0.000	0.000
68	A	291	LEU	0	-0.078	-0.022	17.862	-0.924	-0.924	0.000	0.000	0.000	0.000
69	A	292	GLY	0	-0.006	-0.001	17.336	-1.168	-1.168	0.000	0.000	0.000	0.000
70	A	293	ALA	0	-0.061	-0.037	18.476	-0.483	-0.483	0.000	0.000	0.000	0.000
71	A	294	SER	0	0.017	0.011	20.952	0.203	0.203	0.000	0.000	0.000	0.000
72	A	295	ASP	-1	-0.772	-0.848	24.482	-10.847	-10.847	0.000	0.000	0.000	0.000
73	A	296	PRO	0	0.019	0.024	24.225	0.242	0.242	0.000	0.000	0.000	0.000
74	A	297	GLY	0	0.010	0.006	26.217	0.188	0.188	0.000	0.000	0.000	0.000
75	A	298	LEU	0	-0.010	0.012	26.476	0.300	0.300	0.000	0.000	0.000	0.000
76	A	299	ALA	0	0.032	0.036	29.988	0.044	0.044	0.000	0.000	0.000	0.000
77	A	300	SER	0	0.028	0.029	32.055	-0.204	-0.204	0.000	0.000	0.000	0.000
78	A	301	GLY	0	-0.016	-0.002	32.736	0.279	0.279	0.000	0.000	0.000	0.000
79	A	302	ASP	-1	-0.836	-0.908	32.148	-9.208	-9.208	0.000	0.000	0.000	0.000
80	A	303	TYR	0	-0.012	-0.029	29.111	0.080	0.080	0.000	0.000	0.000	0.000
81	A	304	LYS	1	0.868	0.936	30.105	9.103	9.103	0.000	0.000	0.000	0.000
82	A	305	LEU	0	0.013	0.013	22.281	-0.118	-0.118	0.000	0.000	0.000	0.000
83	A	306	GLN	0	-0.002	0.006	26.588	0.200	0.200	0.000	0.000	0.000	0.000
84	A	307	VAL	0	-0.015	-0.025	20.825	-0.383	-0.383	0.000	0.000	0.000	0.000
85	A	308	GLY	0	0.015	0.012	22.855	0.390	0.390	0.000	0.000	0.000	0.000
86	A	309	ASP	-1	-0.866	-0.949	21.578	-13.806	-13.806	0.000	0.000	0.000	0.000
87	A	310	LEU	0	-0.019	-0.009	19.949	0.475	0.475	0.000	0.000	0.000	0.000
88	A	311	ASP	-1	-0.883	-0.928	19.747	-15.108	-15.108	0.000	0.000	0.000	0.000
89	A	312	ASN	0	0.004	-0.008	14.315	0.289	0.289	0.000	0.000	0.000	0.000
90	A	313	ARG	1	0.866	0.938	14.613	13.890	13.890	0.000	0.000	0.000	0.000
91	A	314	SER	0	0.020	0.008	16.597	0.856	0.856	0.000	0.000	0.000	0.000
92	A	315	SER	0	-0.010	-0.005	18.489	-0.459	-0.459	0.000	0.000	0.000	0.000
93	A	316	LEU	0	-0.006	0.003	18.242	-0.055	-0.055	0.000	0.000	0.000	0.000
94	A	317	GLN	0	-0.042	-0.020	22.086	0.133	0.133	0.000	0.000	0.000	0.000
95	A	318	PHE	0	0.007	0.000	22.547	0.142	0.142	0.000	0.000	0.000	0.000
96	A	319	ILE	0	0.013	0.006	27.462	0.163	0.163	0.000	0.000	0.000	0.000
97	A	320	ASP	-1	-0.669	-0.854	31.225	-8.728	-8.728	0.000	0.000	0.000	0.000
98	A	321	PRO	0	-0.076	-0.053	33.898	0.070	0.070	0.000	0.000	0.000	0.000
99	A	322	LYN	0	-0.085	-0.032	36.553	0.135	0.135	0.000	0.000	0.000	0.000
100	A	323	GLY	0	-0.034	-0.009	35.419	0.154	0.154	0.000	0.000	0.000	0.000
101	A	324	HIS	0	-0.095	-0.042	35.006	0.046	0.046	0.000	0.000	0.000	0.000
102	A	325	THR	0	0.029	0.030	30.485	-0.134	-0.134	0.000	0.000	0.000	0.000
103	A	326	LEU	0	0.002	0.003	26.144	0.176	0.176	0.000	0.000	0.000	0.000
104	A	327	THR	0	0.016	0.032	30.139	0.011	0.011	0.000	0.000	0.000	0.000
105	A	328	GLN	0	0.074	0.018	27.744	-0.242	-0.242	0.000	0.000	0.000	0.000
106	A	329	SER	0	0.013	0.012	26.868	-0.445	-0.445	0.000	0.000	0.000	0.000
107	A	330	GLN	0	-0.016	-0.004	26.702	-0.318	-0.318	0.000	0.000	0.000	0.000
108	A	331	ASN	0	-0.028	-0.028	23.550	-0.534	-0.534	0.000	0.000	0.000	0.000
109	A	332	ASP	-1	-0.861	-0.948	22.814	-12.597	-12.597	0.000	0.000	0.000	0.000
110	A	333	ALA	0	-0.040	-0.018	21.859	-0.679	-0.679	0.000	0.000	0.000	0.000
111	A	334	LEU	0	0.016	0.008	21.485	-0.428	-0.428	0.000	0.000	0.000	0.000
112	A	335	VAL	0	-0.008	0.007	16.597	-0.721	-0.721	0.000	0.000	0.000	0.000
113	A	336	ALA	0	0.023	0.004	16.617	-1.115	-1.115	0.000	0.000	0.000	0.000
114	A	337	VAL	0	0.019	0.025	16.806	-0.884	-0.884	0.000	0.000	0.000	0.000
115	A	338	PHE	0	0.039	0.006	16.363	-0.459	-0.459	0.000	0.000	0.000	0.000
116	A	339	GLN	0	0.002	0.000	11.318	-1.693	-1.693	0.000	0.000	0.000	0.000
117	A	340	ALA	0	0.018	0.026	12.475	-1.793	-1.793	0.000	0.000	0.000	0.000
118	A	341	ALA	0	0.001	0.004	14.311	-0.809	-0.809	0.000	0.000	0.000	0.000
119	A	342	PHE	0	-0.050	-0.050	11.283	-0.239	-0.239	0.000	0.000	0.000	0.000
120	A	343	SER	-1	-0.894	-0.942	9.896	-29.654	-29.654	0.000	0.000	0.000	0.000
121	A	2	CL-	-1	-0.938	-0.968	32.301	-9.996	-9.996	0.000	0.000	0.000	0.000
122	A	3	CL-	-1	-0.772	-0.796	26.011	-12.098	-12.098	0.000	0.000	0.000	0.000
123	A	1	HOH	0	-0.040	-0.031	31.653	0.061	0.061	0.000	0.000	0.000	0.000
124	A	4	HOH	0	0.001	-0.006	24.940	-0.043	-0.043	0.000	0.000	0.000	0.000
125	A	5	HOH	0	-0.008	-0.005	20.448	-0.318	-0.318	0.000	0.000	0.000	0.000
126	A	6	HOH	0	0.020	0.014	18.863	-0.180	-0.180	0.000	0.000	0.000	0.000
127	A	7	HOH	0	-0.048	-0.029	19.332	-0.128	-0.128	0.000	0.000	0.000	0.000
128	A	8	HOH	0	0.003	0.002	19.029	-0.086	-0.086	0.000	0.000	0.000	0.000
129	A	9	HOH	0	-0.028	-0.027	23.628	0.217	0.217	0.000	0.000	0.000	0.000
130	A	10	HOH	0	-0.016	-0.018	27.963	0.068	0.068	0.000	0.000	0.000	0.000
131	A	11	HOH	0	-0.023	-0.020	28.046	0.025	0.025	0.000	0.000	0.000	0.000
132	A	13	HOH	0	-0.024	-0.012	17.289	-0.362	-0.362	0.000	0.000	0.000	0.000
133	A	14	HOH	0	-0.006	-0.010	22.003	-0.079	-0.079	0.000	0.000	0.000	0.000
134	A	15	HOH	0	-0.034	-0.027	20.073	-0.270	-0.270	0.000	0.000	0.000	0.000
135	A	17	HOH	0	0.031	0.018	31.797	0.029	0.029	0.000	0.000	0.000	0.000
136	A	18	HOH	0	-0.055	-0.035	34.024	0.093	0.093	0.000	0.000	0.000	0.000
137	A	19	HOH	0	-0.020	-0.022	32.142	-0.099	-0.099	0.000	0.000	0.000	0.000
138	A	20	HOH	0	-0.052	-0.030	20.410	0.049	0.049	0.000	0.000	0.000	0.000
139	A	21	HOH	0	-0.033	-0.017	20.506	0.208	0.208	0.000	0.000	0.000	0.000
140	A	22	HOH	0	-0.057	-0.029	13.899	0.157	0.157	0.000	0.000	0.000	0.000
141	A	23	HOH	0	-0.021	-0.029	28.915	-0.157	-0.157	0.000	0.000	0.000	0.000
142	A	24	HOH	0	0.019	0.010	31.967	-0.024	-0.024	0.000	0.000	0.000	0.000
143	A	25	HOH	0	-0.002	-0.010	32.180	0.114	0.114	0.000	0.000	0.000	0.000
144	A	26	HOH	0	0.032	0.023	26.228	-0.098	-0.098	0.000	0.000	0.000	0.000
145	A	27	HOH	0	-0.007	-0.007	33.008	-0.018	-0.018	0.000	0.000	0.000	0.000
146	A	28	HOH	0	-0.007	-0.011	35.025	0.090	0.090	0.000	0.000	0.000	0.000
147	A	29	HOH	0	-0.045	-0.029	26.888	-0.102	-0.102	0.000	0.000	0.000	0.000
148	A	30	HOH	0	-0.038	-0.022	21.867	0.229	0.229	0.000	0.000	0.000	0.000
149	A	31	HOH	0	0.035	0.020	32.813	-0.087	-0.087	0.000	0.000	0.000	0.000
150	A	34	HOH	0	-0.004	0.008	36.849	-0.080	-0.080	0.000	0.000	0.000	0.000
151	A	35	HOH	0	-0.062	-0.045	21.854	-0.085	-0.085	0.000	0.000	0.000	0.000
152	A	37	HOH	0	0.022	0.008	8.591	0.409	0.409	0.000	0.000	0.000	0.000
153	A	38	HOH	0	-0.056	-0.034	32.110	-0.029	-0.029	0.000	0.000	0.000	0.000
154	A	39	HOH	0	-0.041	-0.024	27.959	0.168	0.168	0.000	0.000	0.000	0.000
155	A	40	HOH	0	-0.039	-0.014	3.619	-1.331	-1.198	0.002	-0.058	-0.077	0.000
156	A	41	HOH	0	-0.042	-0.034	37.131	-0.029	-0.029	0.000	0.000	0.000	0.000
157	A	42	HOH	0	-0.019	-0.015	25.797	0.219	0.219	0.000	0.000	0.000	0.000
158	A	44	HOH	0	0.001	-0.002	22.309	-0.205	-0.205	0.000	0.000	0.000	0.000
159	A	45	HOH	0	-0.034	-0.022	26.344	0.002	0.002	0.000	0.000	0.000	0.000
160	A	46	HOH	0	-0.004	0.012	11.743	0.386	0.386	0.000	0.000	0.000	0.000
161	A	47	HOH	0	-0.014	-0.025	31.800	0.079	0.079	0.000	0.000	0.000	0.000
162	A	48	HOH	0	0.023	0.010	25.325	0.027	0.027	0.000	0.000	0.000	0.000
163	A	50	HOH	0	0.033	0.027	7.239	1.486	1.486	0.000	0.000	0.000	0.000
164	A	53	HOH	0	-0.059	-0.046	13.733	0.489	0.489	0.000	0.000	0.000	0.000
165	A	54	HOH	0	-0.042	-0.022	19.977	0.176	0.176	0.000	0.000	0.000	0.000
166	A	55	HOH	0	-0.038	-0.023	15.587	-0.424	-0.424	0.000	0.000	0.000	0.000
167	A	58	HOH	0	-0.001	0.005	33.880	0.051	0.051	0.000	0.000	0.000	0.000
168	A	62	HOH	0	-0.045	-0.024	28.129	0.076	0.076	0.000	0.000	0.000	0.000
169	A	63	HOH	0	-0.034	-0.018	32.841	0.055	0.055	0.000	0.000	0.000	0.000
170	A	64	HOH	0	-0.037	-0.023	22.650	-0.111	-0.111	0.000	0.000	0.000	0.000
171	A	65	HOH	0	0.038	0.024	32.051	-0.132	-0.132	0.000	0.000	0.000	0.000
172	A	68	HOH	0	-0.061	-0.051	12.942	0.340	0.340	0.000	0.000	0.000	0.000
173	A	70	HOH	0	0.051	0.029	28.809	0.065	0.065	0.000	0.000	0.000	0.000
174	A	71	HOH	0	-0.036	-0.028	33.099	0.019	0.019	0.000	0.000	0.000	0.000
175	A	72	HOH	0	0.007	0.012	30.487	-0.016	-0.016	0.000	0.000	0.000	0.000
176	A	74	HOH	0	-0.039	-0.022	29.919	0.002	0.002	0.000	0.000	0.000	0.000
177	A	76	HOH	0	0.031	0.022	29.944	0.078	0.078	0.000	0.000	0.000	0.000
178	A	77	HOH	0	-0.077	-0.104	24.117	-0.152	-0.152	0.000	0.000	0.000	0.000
179	A	79	HOH	0	-0.012	-0.027	31.711	0.088	0.088	0.000	0.000	0.000	0.000
180	A	80	HOH	0	-0.035	-0.016	25.164	0.181	0.181	0.000	0.000	0.000	0.000
181	A	84	HOH	0	-0.019	-0.012	8.180	-1.176	-1.176	0.000	0.000	0.000	0.000
182	A	87	HOH	0	-0.043	-0.043	28.154	-0.038	-0.038	0.000	0.000	0.000	0.000
183	A	88	HOH	0	-0.034	-0.026	29.365	-0.145	-0.145	0.000	0.000	0.000	0.000
184	A	89	HOH	0	-0.004	-0.012	25.870	0.109	0.109	0.000	0.000	0.000	0.000
185	A	92	HOH	0	0.024	0.021	14.249	0.288	0.288	0.000	0.000	0.000	0.000
186	A	97	HOH	0	-0.026	-0.017	31.838	0.099	0.099	0.000	0.000	0.000	0.000
187	A	98	HOH	0	-0.029	-0.051	30.186	0.112	0.112	0.000	0.000	0.000	0.000
188	A	344	HOH	0	-0.055	-0.044	31.836	0.072	0.072	0.000	0.000	0.000	0.000
189	A	345	HOH	0	0.009	0.013	28.027	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:224:ALA)