FMO DATABASE

FMODB ID: 14RGZ

Calculation Name: 2ZW3-A-Xray372

Preferred Name: Gap junction beta-2 protein

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 2ZW3

Chain ID: A

ChEMBL ID: CHEMBL4295738

UniProt ID: P29033

Base Structure: X-ray

Registration Date: 2023-06-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	198
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2202262.169056
FMO2-HF: Nuclear repulsion	2119345.140229
FMO2-HF: Total energy	-82917.028828
FMO2-MP2: Total energy	-83153.780902

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:2:ASP)

Summations of interaction energy for fragment #1(A:2:ASP)

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.
-203.73	-199.65	9.126	-5.789	-7.418	0.071

Interaction energy analysis for fragmet #1(A:2:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.846 / q_NPA : -0.938

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	4	GLY	0	0.081	0.042	3.882	-12.256	-10.718	-0.008	-0.650	-0.881	0.002
4	A	5	THR	0	0.011	0.014	3.167	-6.532	-6.067	0.056	-0.117	-0.404	0.000
5	A	6	LEU	0	0.000	0.002	2.187	-12.917	-10.758	2.938	-1.914	-3.183	0.019
6	A	7	GLN	0	0.012	0.000	1.881	-28.737	-28.819	6.140	-3.108	-2.950	0.050
7	A	8	THR	0	0.005	-0.007	6.621	-6.697	-6.697	0.000	0.000	0.000	0.000
8	A	9	ILE	0	-0.042	-0.012	6.466	-3.414	-3.414	0.000	0.000	0.000	0.000
9	A	10	LEU	0	-0.034	-0.007	9.112	-3.031	-3.031	0.000	0.000	0.000	0.000
10	A	11	GLY	0	0.022	0.005	10.444	-2.374	-2.374	0.000	0.000	0.000	0.000
11	A	12	GLY	0	-0.028	-0.005	12.342	-2.052	-2.052	0.000	0.000	0.000	0.000
12	A	13	VAL	0	-0.051	-0.028	14.427	-1.010	-1.010	0.000	0.000	0.000	0.000
13	A	14	ASN	0	-0.017	-0.021	16.758	-0.607	-0.607	0.000	0.000	0.000	0.000
14	A	15	LYS	1	0.927	0.960	19.290	-12.548	-12.548	0.000	0.000	0.000	0.000
15	A	16	HIS	0	0.054	0.038	18.458	-1.242	-1.242	0.000	0.000	0.000	0.000
16	A	17	SER	0	0.012	0.011	22.699	-0.517	-0.517	0.000	0.000	0.000	0.000
17	A	18	THR	0	-0.060	-0.051	25.381	0.154	0.154	0.000	0.000	0.000	0.000
18	A	19	SER	0	0.020	-0.002	25.843	-0.441	-0.441	0.000	0.000	0.000	0.000
19	A	20	ILE	0	0.073	0.050	25.702	-0.082	-0.082	0.000	0.000	0.000	0.000
20	A	21	GLY	0	0.062	0.018	24.109	0.489	0.489	0.000	0.000	0.000	0.000
21	A	22	LYS	1	0.743	0.855	21.342	-13.295	-13.295	0.000	0.000	0.000	0.000
22	A	23	ILE	0	0.022	0.013	19.004	0.942	0.942	0.000	0.000	0.000	0.000
23	A	24	TRP	0	0.047	0.026	19.136	0.797	0.797	0.000	0.000	0.000	0.000
24	A	25	LEU	0	0.017	0.020	18.163	0.409	0.409	0.000	0.000	0.000	0.000
25	A	26	THR	0	-0.011	-0.009	14.044	0.771	0.771	0.000	0.000	0.000	0.000
26	A	27	VAL	0	0.012	0.001	15.155	1.271	1.271	0.000	0.000	0.000	0.000
27	A	28	LEU	0	0.016	0.011	16.736	0.468	0.468	0.000	0.000	0.000	0.000
28	A	29	PHE	0	-0.017	-0.007	10.208	0.158	0.158	0.000	0.000	0.000	0.000
29	A	30	ILE	0	0.016	0.003	11.447	1.070	1.070	0.000	0.000	0.000	0.000
30	A	31	PHE	0	0.007	0.001	13.353	0.593	0.593	0.000	0.000	0.000	0.000
31	A	32	ARG	1	0.737	0.839	16.027	-16.612	-16.612	0.000	0.000	0.000	0.000
32	A	33	ILE	0	0.020	0.003	10.058	-0.142	-0.142	0.000	0.000	0.000	0.000
33	A	34	MET	0	-0.005	0.000	10.543	1.020	1.020	0.000	0.000	0.000	0.000
34	A	35	ILE	0	0.010	-0.002	13.587	-0.419	-0.419	0.000	0.000	0.000	0.000
35	A	36	LEU	0	-0.014	0.004	13.579	-0.569	-0.569	0.000	0.000	0.000	0.000
36	A	37	VAL	0	-0.022	-0.027	9.832	-0.316	-0.316	0.000	0.000	0.000	0.000
37	A	38	VAL	0	0.014	0.017	13.176	-0.190	-0.190	0.000	0.000	0.000	0.000
38	A	39	ALA	0	0.041	0.017	16.079	-0.515	-0.515	0.000	0.000	0.000	0.000
39	A	40	ALA	0	-0.064	-0.041	14.634	-0.598	-0.598	0.000	0.000	0.000	0.000
40	A	41	LYS	1	0.890	0.943	11.814	-22.694	-22.694	0.000	0.000	0.000	0.000
41	A	42	GLU	-1	-0.899	-0.920	16.775	13.747	13.747	0.000	0.000	0.000	0.000
42	A	43	VAL	0	0.000	-0.006	19.878	-0.658	-0.658	0.000	0.000	0.000	0.000
43	A	44	TRP	0	-0.018	-0.034	19.963	-0.714	-0.714	0.000	0.000	0.000	0.000
44	A	45	GLY	0	0.042	0.034	21.721	-0.110	-0.110	0.000	0.000	0.000	0.000
45	A	46	ASP	-1	-0.769	-0.862	22.493	11.686	11.686	0.000	0.000	0.000	0.000
46	A	47	GLU	-1	-0.847	-0.851	22.501	13.453	13.453	0.000	0.000	0.000	0.000
47	A	48	GLN	0	0.037	0.019	26.328	-0.689	-0.689	0.000	0.000	0.000	0.000
48	A	49	ALA	0	0.013	0.008	27.425	-0.409	-0.409	0.000	0.000	0.000	0.000
49	A	50	ASP	-1	-0.869	-0.947	29.230	10.083	10.083	0.000	0.000	0.000	0.000
50	A	51	PHE	0	-0.033	0.003	30.749	-0.267	-0.267	0.000	0.000	0.000	0.000
51	A	52	VAL	0	0.017	0.016	32.427	-0.128	-0.128	0.000	0.000	0.000	0.000
52	A	53	CYS	0	-0.003	0.002	36.052	0.041	0.041	0.000	0.000	0.000	0.000
53	A	54	ASN	0	-0.034	-0.012	38.895	-0.067	-0.067	0.000	0.000	0.000	0.000
54	A	55	THR	0	0.008	-0.018	41.678	-0.226	-0.226	0.000	0.000	0.000	0.000
55	A	56	LEU	0	0.030	0.018	42.267	0.139	0.139	0.000	0.000	0.000	0.000
56	A	57	GLN	0	-0.021	0.001	43.600	0.058	0.058	0.000	0.000	0.000	0.000
57	A	58	PRO	0	0.030	0.009	40.458	0.180	0.180	0.000	0.000	0.000	0.000
58	A	59	GLY	0	-0.002	0.002	38.443	0.212	0.212	0.000	0.000	0.000	0.000
59	A	60	CYS	0	-0.041	0.001	37.664	0.320	0.320	0.000	0.000	0.000	0.000
60	A	61	LYS	1	0.887	0.921	31.761	-9.581	-9.581	0.000	0.000	0.000	0.000
61	A	62	ASN	0	0.006	-0.007	32.887	0.265	0.265	0.000	0.000	0.000	0.000
62	A	63	VAL	0	0.029	0.010	32.783	0.254	0.254	0.000	0.000	0.000	0.000
63	A	64	CYS	0	-0.006	0.023	34.819	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	65	TYR	0	-0.018	0.004	25.207	0.164	0.164	0.000	0.000	0.000	0.000
65	A	66	ASP	-1	-0.950	-0.982	30.106	10.642	10.642	0.000	0.000	0.000	0.000
66	A	67	HIS	0	-0.003	-0.013	31.143	0.179	0.179	0.000	0.000	0.000	0.000
67	A	68	TYR	0	-0.029	-0.017	32.475	-0.237	-0.237	0.000	0.000	0.000	0.000
68	A	69	PHE	0	-0.070	-0.029	27.089	0.179	0.179	0.000	0.000	0.000	0.000
69	A	70	PRO	0	0.050	0.042	27.014	0.471	0.471	0.000	0.000	0.000	0.000
70	A	71	ILE	0	-0.019	-0.015	22.269	0.576	0.576	0.000	0.000	0.000	0.000
71	A	72	SER	0	-0.018	-0.009	22.167	0.154	0.154	0.000	0.000	0.000	0.000
72	A	73	HIS	0	0.081	0.034	21.927	0.941	0.941	0.000	0.000	0.000	0.000
73	A	74	ILE	0	-0.020	0.004	17.068	0.634	0.634	0.000	0.000	0.000	0.000
74	A	75	ARG	1	0.845	0.892	17.450	-14.167	-14.167	0.000	0.000	0.000	0.000
75	A	76	LEU	0	0.047	0.036	18.257	0.824	0.824	0.000	0.000	0.000	0.000
76	A	77	TRP	0	0.005	-0.004	18.095	0.699	0.699	0.000	0.000	0.000	0.000
77	A	78	ALA	0	0.003	0.001	13.933	0.885	0.885	0.000	0.000	0.000	0.000
78	A	79	LEU	0	0.003	-0.001	14.482	1.341	1.341	0.000	0.000	0.000	0.000
79	A	80	GLN	0	0.051	0.040	16.431	-0.054	-0.054	0.000	0.000	0.000	0.000
80	A	81	LEU	0	0.005	-0.006	12.934	0.199	0.199	0.000	0.000	0.000	0.000
81	A	82	ILE	0	-0.003	0.005	11.050	1.357	1.357	0.000	0.000	0.000	0.000
82	A	83	PHE	0	-0.002	0.002	12.908	0.328	0.328	0.000	0.000	0.000	0.000
83	A	84	VAL	0	-0.014	-0.011	16.053	-0.180	-0.180	0.000	0.000	0.000	0.000
84	A	85	SER	0	-0.009	-0.008	10.273	0.817	0.817	0.000	0.000	0.000	0.000
85	A	86	THR	0	-0.028	-0.010	12.274	1.178	1.178	0.000	0.000	0.000	0.000
86	A	87	PRO	0	0.007	0.005	13.692	0.175	0.175	0.000	0.000	0.000	0.000
87	A	88	ALA	0	-0.023	0.006	13.279	-0.652	-0.652	0.000	0.000	0.000	0.000
88	A	89	LEU	0	0.036	0.013	7.802	-0.104	-0.104	0.000	0.000	0.000	0.000
89	A	90	LEU	0	0.007	0.025	11.775	-0.134	-0.134	0.000	0.000	0.000	0.000
90	A	91	VAL	0	0.010	-0.015	14.672	-0.752	-0.752	0.000	0.000	0.000	0.000
91	A	92	ALA	0	0.017	0.014	12.215	-0.854	-0.854	0.000	0.000	0.000	0.000
92	A	93	MET	0	0.039	0.016	12.403	-0.104	-0.104	0.000	0.000	0.000	0.000
93	A	94	HIS	0	-0.001	0.017	13.943	-1.637	-1.637	0.000	0.000	0.000	0.000
94	A	95	VAL	0	-0.021	-0.026	16.658	-1.097	-1.097	0.000	0.000	0.000	0.000
95	A	96	ALA	0	0.010	0.011	14.364	-0.908	-0.908	0.000	0.000	0.000	0.000
96	A	97	TYR	0	0.034	0.020	16.309	-0.691	-0.691	0.000	0.000	0.000	0.000
97	A	98	ARG	1	0.896	0.928	18.124	-14.642	-14.642	0.000	0.000	0.000	0.000
98	A	99	ARG	1	0.931	0.969	20.204	-15.283	-15.283	0.000	0.000	0.000	0.000
99	A	100	HIS	0	0.045	0.035	19.036	-0.846	-0.846	0.000	0.000	0.000	0.000
100	A	101	GLU	-1	-0.746	-0.864	21.104	12.362	12.362	0.000	0.000	0.000	0.000
101	A	102	LYS	1	0.923	0.958	23.402	-12.183	-12.183	0.000	0.000	0.000	0.000
102	A	103	LYS	1	0.866	0.941	21.348	-14.920	-14.920	0.000	0.000	0.000	0.000
103	A	104	ARG	1	0.929	0.954	23.996	-12.600	-12.600	0.000	0.000	0.000	0.000
104	A	105	LYS	1	0.859	0.926	25.953	-12.406	-12.406	0.000	0.000	0.000	0.000
105	A	106	PHE	0	0.032	-0.002	28.901	-0.256	-0.256	0.000	0.000	0.000	0.000
106	A	107	ILE	0	-0.056	-0.010	28.292	-0.252	-0.252	0.000	0.000	0.000	0.000
107	A	108	LYS	1	0.910	0.952	29.682	-10.533	-10.533	0.000	0.000	0.000	0.000
108	A	109	GLY	0	0.041	0.039	32.723	-0.148	-0.148	0.000	0.000	0.000	0.000
109	A	125	LYS	1	1.018	0.988	28.852	-10.700	-10.700	0.000	0.000	0.000	0.000
110	A	126	VAL	0	0.127	0.063	29.975	0.327	0.327	0.000	0.000	0.000	0.000
111	A	127	ARG	1	0.929	0.964	29.189	-10.094	-10.094	0.000	0.000	0.000	0.000
112	A	128	ILE	0	-0.055	-0.025	23.335	0.398	0.398	0.000	0.000	0.000	0.000
113	A	129	GLU	-1	-0.833	-0.915	25.727	10.952	10.952	0.000	0.000	0.000	0.000
114	A	130	GLY	0	0.076	0.034	27.689	0.198	0.198	0.000	0.000	0.000	0.000
115	A	131	SER	0	-0.127	-0.087	26.292	-0.222	-0.222	0.000	0.000	0.000	0.000
116	A	132	LEU	0	-0.046	0.002	19.638	0.256	0.256	0.000	0.000	0.000	0.000
117	A	133	TRP	0	0.041	0.019	21.203	0.849	0.849	0.000	0.000	0.000	0.000
118	A	134	TRP	0	0.072	0.057	25.011	0.115	0.115	0.000	0.000	0.000	0.000
119	A	135	THR	0	0.015	-0.016	21.759	0.304	0.304	0.000	0.000	0.000	0.000
120	A	136	TYR	0	-0.025	-0.004	19.116	0.403	0.403	0.000	0.000	0.000	0.000
121	A	137	THR	0	0.054	0.019	21.987	0.338	0.338	0.000	0.000	0.000	0.000
122	A	138	SER	0	-0.011	-0.006	23.902	-0.160	-0.160	0.000	0.000	0.000	0.000
123	A	139	SER	0	-0.055	-0.036	17.907	0.085	0.085	0.000	0.000	0.000	0.000
124	A	140	ILE	0	0.013	0.002	20.792	0.376	0.376	0.000	0.000	0.000	0.000
125	A	141	PHE	0	0.015	0.012	22.396	0.015	0.015	0.000	0.000	0.000	0.000
126	A	142	PHE	0	0.013	0.001	20.834	-0.066	-0.066	0.000	0.000	0.000	0.000
127	A	143	ARG	1	0.872	0.942	17.165	-16.973	-16.973	0.000	0.000	0.000	0.000
128	A	144	VAL	0	-0.006	-0.001	20.568	0.074	0.074	0.000	0.000	0.000	0.000
129	A	145	ILE	0	0.005	0.006	23.218	-0.189	-0.189	0.000	0.000	0.000	0.000
130	A	146	PHE	0	-0.010	-0.011	18.784	-0.136	-0.136	0.000	0.000	0.000	0.000
131	A	147	GLU	-1	-0.727	-0.860	19.626	16.394	16.394	0.000	0.000	0.000	0.000
132	A	148	ALA	0	-0.015	-0.006	22.114	-0.368	-0.368	0.000	0.000	0.000	0.000
133	A	149	ALA	0	-0.005	-0.001	24.208	-0.354	-0.354	0.000	0.000	0.000	0.000
134	A	150	PHE	0	-0.016	-0.012	20.280	-0.142	-0.142	0.000	0.000	0.000	0.000
135	A	151	MET	0	-0.005	0.009	23.862	-0.268	-0.268	0.000	0.000	0.000	0.000
136	A	152	TYR	0	-0.015	-0.010	26.025	-0.329	-0.329	0.000	0.000	0.000	0.000
137	A	153	VAL	0	0.019	0.004	25.774	-0.281	-0.281	0.000	0.000	0.000	0.000
138	A	154	PHE	0	-0.034	-0.038	21.926	-0.171	-0.171	0.000	0.000	0.000	0.000
139	A	155	TYR	0	-0.044	-0.014	27.357	-0.294	-0.294	0.000	0.000	0.000	0.000
140	A	156	VAL	0	-0.051	-0.014	30.681	-0.395	-0.395	0.000	0.000	0.000	0.000
141	A	157	MET	0	-0.060	-0.024	28.326	-0.167	-0.167	0.000	0.000	0.000	0.000
142	A	158	TYR	0	-0.018	-0.050	25.925	0.029	0.029	0.000	0.000	0.000	0.000
143	A	159	ASP	-1	-0.913	-0.943	31.595	9.155	9.155	0.000	0.000	0.000	0.000
144	A	160	GLY	0	0.002	0.002	34.003	-0.308	-0.308	0.000	0.000	0.000	0.000
145	A	161	PHE	0	-0.013	-0.005	31.584	0.229	0.229	0.000	0.000	0.000	0.000
146	A	162	SER	0	-0.062	-0.030	30.733	0.250	0.250	0.000	0.000	0.000	0.000
147	A	163	MET	0	-0.008	0.017	27.444	-0.059	-0.059	0.000	0.000	0.000	0.000
148	A	164	GLN	0	-0.012	-0.009	32.513	-0.133	-0.133	0.000	0.000	0.000	0.000
149	A	165	ARG	1	0.941	0.954	34.469	-8.175	-8.175	0.000	0.000	0.000	0.000
150	A	166	LEU	0	-0.007	0.009	36.353	0.071	0.071	0.000	0.000	0.000	0.000
151	A	167	VAL	0	0.033	0.017	35.685	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	168	LYS	1	0.831	0.899	38.604	-7.323	-7.323	0.000	0.000	0.000	0.000
153	A	170	ASN	0	0.051	0.011	40.081	-0.328	-0.328	0.000	0.000	0.000	0.000
154	A	171	ALA	0	0.065	0.030	37.882	-0.049	-0.049	0.000	0.000	0.000	0.000
155	A	172	TRP	0	0.032	0.005	39.917	-0.060	-0.060	0.000	0.000	0.000	0.000
156	A	173	PRO	0	-0.026	0.003	39.409	-0.176	-0.176	0.000	0.000	0.000	0.000
157	A	175	PRO	0	-0.022	-0.016	43.470	-0.112	-0.112	0.000	0.000	0.000	0.000
158	A	176	ASN	0	-0.022	-0.008	47.177	-0.134	-0.134	0.000	0.000	0.000	0.000
159	A	177	THR	0	-0.007	-0.016	44.349	0.108	0.108	0.000	0.000	0.000	0.000
160	A	178	VAL	0	-0.020	-0.009	41.424	-0.133	-0.133	0.000	0.000	0.000	0.000
161	A	179	ASP	-1	-0.820	-0.894	41.790	7.481	7.481	0.000	0.000	0.000	0.000
162	A	181	PHE	0	0.009	-0.006	36.370	-0.088	-0.088	0.000	0.000	0.000	0.000
163	A	182	VAL	0	0.045	0.022	30.437	0.210	0.210	0.000	0.000	0.000	0.000
164	A	183	SER	0	0.028	-0.002	28.595	-0.128	-0.128	0.000	0.000	0.000	0.000
165	A	184	ARG	1	0.798	0.855	23.900	-12.010	-12.010	0.000	0.000	0.000	0.000
166	A	185	PRO	0	0.058	0.029	29.033	0.326	0.326	0.000	0.000	0.000	0.000
167	A	186	THR	0	0.006	0.007	30.327	0.160	0.160	0.000	0.000	0.000	0.000
168	A	187	GLU	-1	-0.826	-0.900	25.463	12.013	12.013	0.000	0.000	0.000	0.000
169	A	188	LYS	1	0.871	0.929	25.128	-11.541	-11.541	0.000	0.000	0.000	0.000
170	A	189	THR	0	0.013	0.007	26.025	0.304	0.304	0.000	0.000	0.000	0.000
171	A	190	VAL	0	-0.007	-0.001	26.393	0.122	0.122	0.000	0.000	0.000	0.000
172	A	191	PHE	0	0.029	0.003	20.215	0.257	0.257	0.000	0.000	0.000	0.000
173	A	192	THR	0	-0.019	-0.010	23.439	0.638	0.638	0.000	0.000	0.000	0.000
174	A	193	VAL	0	0.014	0.000	25.282	0.074	0.074	0.000	0.000	0.000	0.000
175	A	194	PHE	0	-0.010	-0.011	23.211	0.064	0.064	0.000	0.000	0.000	0.000
176	A	195	MET	0	-0.021	0.004	17.544	0.341	0.341	0.000	0.000	0.000	0.000
177	A	196	ILE	0	0.033	0.030	22.672	0.338	0.338	0.000	0.000	0.000	0.000
178	A	197	ALA	0	0.018	0.012	25.423	-0.186	-0.186	0.000	0.000	0.000	0.000
179	A	198	VAL	0	-0.015	-0.020	20.070	0.006	0.006	0.000	0.000	0.000	0.000
180	A	199	SER	0	0.052	0.028	22.202	0.438	0.438	0.000	0.000	0.000	0.000
181	A	200	GLY	0	0.018	0.019	23.143	-0.088	-0.088	0.000	0.000	0.000	0.000
182	A	201	ILE	0	-0.007	-0.008	24.167	-0.166	-0.166	0.000	0.000	0.000	0.000
183	A	202	CYS	0	-0.026	-0.012	20.336	0.216	0.216	0.000	0.000	0.000	0.000
184	A	203	ILE	0	0.000	0.012	22.396	0.114	0.114	0.000	0.000	0.000	0.000
185	A	204	LEU	0	0.027	0.015	24.955	-0.167	-0.167	0.000	0.000	0.000	0.000
186	A	205	LEU	0	-0.012	0.010	22.705	-0.213	-0.213	0.000	0.000	0.000	0.000
187	A	206	ASN	0	0.001	-0.016	19.928	0.302	0.302	0.000	0.000	0.000	0.000
188	A	207	VAL	0	0.035	0.011	23.785	-0.197	-0.197	0.000	0.000	0.000	0.000
189	A	208	THR	0	-0.005	-0.006	27.490	-0.545	-0.545	0.000	0.000	0.000	0.000
190	A	209	GLU	-1	-0.816	-0.884	23.639	12.737	12.737	0.000	0.000	0.000	0.000
191	A	210	LEU	0	-0.008	-0.012	26.665	-0.178	-0.178	0.000	0.000	0.000	0.000
192	A	211	CYS	0	-0.005	0.007	28.077	-0.444	-0.444	0.000	0.000	0.000	0.000
193	A	212	TYR	0	0.000	-0.012	29.129	-0.384	-0.384	0.000	0.000	0.000	0.000
194	A	213	LEU	0	-0.078	-0.036	25.769	-0.135	-0.135	0.000	0.000	0.000	0.000
195	A	214	LEU	0	0.020	0.008	30.424	-0.234	-0.234	0.000	0.000	0.000	0.000
196	A	215	ILE	0	-0.019	-0.004	33.390	-0.274	-0.274	0.000	0.000	0.000	0.000
197	A	216	ARG	1	0.903	0.967	31.488	-10.113	-10.113	0.000	0.000	0.000	0.000
198	A	217	TYR	0	-0.062	-0.025	33.030	0.217	0.217	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ASP)