FMO DATABASE

FMODB ID: YY3K2

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	OptH
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	-2205748.127562
FMO2-HF: Nuclear repulsion	2122834.277644
FMO2-HF: Total energy	-82913.849918
FMO2-MP2: Total energy	-83151.02411

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.
-141.124	-143.648	9.835	-3.507	-3.802	0.009

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 : -0.898 / q_NPA : -0.964

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	0.044	0.015	3.855	-5.035	-3.490	-0.018	-0.686	-0.841	0.001
4	A	5	THR	0	-0.009	-0.021	3.073	-4.520	-4.175	0.071	-0.104	-0.312	0.000
5	A	6	LEU	0	0.051	0.019	2.024	-2.974	-7.417	9.783	-2.708	-2.631	0.008
6	A	7	GLN	0	0.025	0.015	4.760	-2.887	-2.858	-0.001	-0.009	-0.018	0.000
7	A	8	THR	0	0.037	0.020	7.982	-3.659	-3.659	0.000	0.000	0.000	0.000
8	A	9	ILE	0	-0.011	0.022	7.000	-2.235	-2.235	0.000	0.000	0.000	0.000
9	A	10	LEU	0	-0.035	-0.014	10.118	-1.976	-1.976	0.000	0.000	0.000	0.000
10	A	11	GLY	0	0.034	0.015	11.333	-1.688	-1.688	0.000	0.000	0.000	0.000
11	A	12	GLY	0	-0.043	-0.025	12.997	-1.487	-1.487	0.000	0.000	0.000	0.000
12	A	13	VAL	0	-0.097	-0.045	15.006	-0.483	-0.483	0.000	0.000	0.000	0.000
13	A	14	ASN	0	0.022	-0.002	17.149	-0.130	-0.130	0.000	0.000	0.000	0.000
14	A	15	LYS	1	0.934	0.962	19.795	-11.600	-11.600	0.000	0.000	0.000	0.000
15	A	16	HIS	0	0.051	0.014	19.205	-1.014	-1.014	0.000	0.000	0.000	0.000
16	A	17	SER	0	-0.017	-0.015	23.754	-0.492	-0.492	0.000	0.000	0.000	0.000
17	A	18	THR	0	-0.034	-0.028	25.898	0.287	0.287	0.000	0.000	0.000	0.000
18	A	19	SER	0	0.026	0.013	27.238	-0.441	-0.441	0.000	0.000	0.000	0.000
19	A	20	ILE	0	0.019	0.024	26.156	-0.035	-0.035	0.000	0.000	0.000	0.000
20	A	21	GLY	0	0.085	0.046	24.966	0.177	0.177	0.000	0.000	0.000	0.000
21	A	22	LYS	1	0.786	0.896	22.103	-11.990	-11.990	0.000	0.000	0.000	0.000
22	A	23	ILE	0	0.023	0.011	18.833	0.646	0.646	0.000	0.000	0.000	0.000
23	A	24	TRP	0	0.066	0.030	19.172	0.727	0.727	0.000	0.000	0.000	0.000
24	A	25	LEU	0	0.024	0.028	18.986	0.358	0.358	0.000	0.000	0.000	0.000
25	A	26	THR	0	0.017	-0.010	14.336	0.758	0.758	0.000	0.000	0.000	0.000
26	A	27	VAL	0	-0.006	-0.009	15.355	1.022	1.022	0.000	0.000	0.000	0.000
27	A	28	LEU	0	-0.003	0.001	16.609	0.441	0.441	0.000	0.000	0.000	0.000
28	A	29	PHE	0	-0.011	0.008	11.593	0.366	0.366	0.000	0.000	0.000	0.000
29	A	30	ILE	0	0.013	0.009	11.236	0.951	0.951	0.000	0.000	0.000	0.000
30	A	31	PHE	0	0.045	0.015	13.321	0.485	0.485	0.000	0.000	0.000	0.000
31	A	32	ARG	1	0.779	0.880	16.181	-15.179	-15.179	0.000	0.000	0.000	0.000
32	A	33	ILE	0	-0.005	-0.009	10.333	-0.141	-0.141	0.000	0.000	0.000	0.000
33	A	34	MET	0	-0.011	0.000	10.209	1.302	1.302	0.000	0.000	0.000	0.000
34	A	35	ILE	0	-0.012	0.003	14.053	-0.181	-0.181	0.000	0.000	0.000	0.000
35	A	36	LEU	0	0.019	0.003	13.350	-0.354	-0.354	0.000	0.000	0.000	0.000
36	A	37	VAL	0	-0.108	-0.047	9.904	0.148	0.148	0.000	0.000	0.000	0.000
37	A	38	VAL	0	0.038	0.019	13.197	0.272	0.272	0.000	0.000	0.000	0.000
38	A	39	ALA	0	0.037	0.006	16.447	-0.457	-0.457	0.000	0.000	0.000	0.000
39	A	40	ALA	0	-0.049	-0.017	14.910	-0.325	-0.325	0.000	0.000	0.000	0.000
40	A	41	LYS	1	0.917	0.939	10.835	-24.005	-24.005	0.000	0.000	0.000	0.000
41	A	42	GLU	-1	-0.904	-0.924	16.594	14.713	14.713	0.000	0.000	0.000	0.000
42	A	43	VAL	0	-0.013	-0.012	19.678	-0.545	-0.545	0.000	0.000	0.000	0.000
43	A	44	TRP	0	-0.037	-0.041	20.277	-0.649	-0.649	0.000	0.000	0.000	0.000
44	A	45	GLY	0	0.017	0.029	21.011	-0.255	-0.255	0.000	0.000	0.000	0.000
45	A	46	ASP	-1	-0.824	-0.918	22.107	11.391	11.391	0.000	0.000	0.000	0.000
46	A	47	GLU	-1	-0.906	-0.928	22.662	13.022	13.022	0.000	0.000	0.000	0.000
47	A	48	GLN	0	0.052	0.015	25.797	-0.557	-0.557	0.000	0.000	0.000	0.000
48	A	49	ALA	0	-0.003	-0.007	26.861	-0.414	-0.414	0.000	0.000	0.000	0.000
49	A	50	ASP	-1	-0.898	-0.945	28.644	9.746	9.746	0.000	0.000	0.000	0.000
50	A	51	PHE	0	-0.073	-0.014	30.596	-0.261	-0.261	0.000	0.000	0.000	0.000
51	A	52	VAL	0	0.010	-0.010	32.173	-0.125	-0.125	0.000	0.000	0.000	0.000
52	A	53	CYS	0	-0.004	-0.009	35.859	-0.025	-0.025	0.000	0.000	0.000	0.000
53	A	54	ASN	0	-0.060	-0.019	38.533	-0.071	-0.071	0.000	0.000	0.000	0.000
54	A	55	THR	0	0.069	0.021	41.149	-0.210	-0.210	0.000	0.000	0.000	0.000
55	A	56	LEU	0	0.004	0.003	42.195	0.118	0.118	0.000	0.000	0.000	0.000
56	A	57	GLN	0	-0.048	-0.025	43.085	0.125	0.125	0.000	0.000	0.000	0.000
57	A	58	PRO	0	0.046	0.020	40.589	0.173	0.173	0.000	0.000	0.000	0.000
58	A	59	GLY	0	0.006	-0.002	38.757	0.178	0.178	0.000	0.000	0.000	0.000
59	A	60	CYS	0	-0.071	-0.009	37.521	0.321	0.321	0.000	0.000	0.000	0.000
60	A	61	LYS	1	0.996	0.983	31.900	-9.428	-9.428	0.000	0.000	0.000	0.000
61	A	62	ASN	0	0.004	-0.004	32.559	0.267	0.267	0.000	0.000	0.000	0.000
62	A	63	VAL	0	-0.018	-0.009	32.843	0.215	0.215	0.000	0.000	0.000	0.000
63	A	64	CYS	0	-0.007	0.019	34.989	-0.042	-0.042	0.000	0.000	0.000	0.000
64	A	65	TYR	0	0.006	0.028	25.507	0.177	0.177	0.000	0.000	0.000	0.000
65	A	66	ASP	-1	-0.919	-0.952	30.116	10.430	10.430	0.000	0.000	0.000	0.000
66	A	67	HIS	0	-0.020	-0.022	31.184	0.190	0.190	0.000	0.000	0.000	0.000
67	A	68	TYR	0	0.002	-0.025	32.593	-0.220	-0.220	0.000	0.000	0.000	0.000
68	A	69	PHE	0	-0.140	-0.056	26.936	0.188	0.188	0.000	0.000	0.000	0.000
69	A	70	PRO	0	0.035	0.039	27.523	0.364	0.364	0.000	0.000	0.000	0.000
70	A	71	ILE	0	0.021	0.015	22.235	0.486	0.486	0.000	0.000	0.000	0.000
71	A	72	SER	0	0.022	0.055	21.695	0.076	0.076	0.000	0.000	0.000	0.000
72	A	73	HIS	0	0.132	0.042	22.180	0.792	0.792	0.000	0.000	0.000	0.000
73	A	74	ILE	0	-0.024	0.014	17.050	0.438	0.438	0.000	0.000	0.000	0.000
74	A	75	ARG	1	0.840	0.891	17.334	-13.857	-13.857	0.000	0.000	0.000	0.000
75	A	76	LEU	0	0.033	0.048	18.671	0.429	0.429	0.000	0.000	0.000	0.000
76	A	77	TRP	0	-0.006	0.000	18.341	0.759	0.759	0.000	0.000	0.000	0.000
77	A	78	ALA	0	-0.028	-0.006	14.530	0.659	0.659	0.000	0.000	0.000	0.000
78	A	79	LEU	0	0.069	0.024	15.228	0.985	0.985	0.000	0.000	0.000	0.000
79	A	80	GLN	0	-0.009	-0.033	17.417	-0.166	-0.166	0.000	0.000	0.000	0.000
80	A	81	LEU	0	-0.025	-0.026	13.781	0.064	0.064	0.000	0.000	0.000	0.000
81	A	82	ILE	0	0.018	0.019	12.328	1.152	1.152	0.000	0.000	0.000	0.000
82	A	83	PHE	0	0.018	-0.005	14.535	0.290	0.290	0.000	0.000	0.000	0.000
83	A	84	VAL	0	0.008	-0.007	17.559	-0.051	-0.051	0.000	0.000	0.000	0.000
84	A	85	SER	0	-0.038	-0.011	11.219	-0.063	-0.063	0.000	0.000	0.000	0.000
85	A	86	THR	0	-0.016	-0.001	13.906	0.631	0.631	0.000	0.000	0.000	0.000
86	A	87	PRO	0	-0.004	0.005	15.338	0.072	0.072	0.000	0.000	0.000	0.000
87	A	88	ALA	0	-0.052	-0.030	14.337	-0.393	-0.393	0.000	0.000	0.000	0.000
88	A	89	LEU	0	0.046	0.017	8.718	0.126	0.126	0.000	0.000	0.000	0.000
89	A	90	LEU	0	0.011	0.030	13.187	0.240	0.240	0.000	0.000	0.000	0.000
90	A	91	VAL	0	0.010	-0.008	16.053	-0.616	-0.616	0.000	0.000	0.000	0.000
91	A	92	ALA	0	0.020	0.005	13.485	-0.468	-0.468	0.000	0.000	0.000	0.000
92	A	93	MET	0	0.045	0.030	11.874	0.190	0.190	0.000	0.000	0.000	0.000
93	A	94	HIS	0	-0.022	-0.017	15.074	-1.114	-1.114	0.000	0.000	0.000	0.000
94	A	95	VAL	0	-0.056	-0.041	17.076	-0.896	-0.896	0.000	0.000	0.000	0.000
95	A	96	ALA	0	-0.003	0.001	15.069	-0.772	-0.772	0.000	0.000	0.000	0.000
96	A	97	TYR	0	0.063	0.057	17.114	-0.121	-0.121	0.000	0.000	0.000	0.000
97	A	98	ARG	1	0.945	0.963	18.776	-13.149	-13.149	0.000	0.000	0.000	0.000
98	A	99	ARG	1	0.906	0.951	20.795	-13.931	-13.931	0.000	0.000	0.000	0.000
99	A	100	HIS	0	-0.022	-0.014	19.346	-0.430	-0.430	0.000	0.000	0.000	0.000
100	A	101	GLU	-1	-0.899	-0.951	21.406	12.480	12.480	0.000	0.000	0.000	0.000
101	A	102	LYS	1	0.914	0.940	23.811	-11.631	-11.631	0.000	0.000	0.000	0.000
102	A	103	LYS	1	0.973	1.002	22.243	-13.626	-13.626	0.000	0.000	0.000	0.000
103	A	104	ARG	1	0.935	0.961	23.949	-12.532	-12.532	0.000	0.000	0.000	0.000
104	A	105	LYS	1	0.956	0.976	26.661	-11.239	-11.239	0.000	0.000	0.000	0.000
105	A	106	PHE	0	-0.002	0.008	29.186	-0.225	-0.225	0.000	0.000	0.000	0.000
106	A	107	ILE	0	-0.028	0.000	28.711	-0.138	-0.138	0.000	0.000	0.000	0.000
107	A	108	LYS	1	0.930	0.969	28.542	-10.813	-10.813	0.000	0.000	0.000	0.000
108	A	109	GLY	0	0.054	0.043	32.940	-0.143	-0.143	0.000	0.000	0.000	0.000
109	A	125	LYS	1	0.995	0.972	28.277	-10.414	-10.414	0.000	0.000	0.000	0.000
110	A	126	VAL	0	0.165	0.080	31.141	0.147	0.147	0.000	0.000	0.000	0.000
111	A	127	ARG	1	0.944	0.964	29.897	-9.437	-9.437	0.000	0.000	0.000	0.000
112	A	128	ILE	0	-0.079	-0.038	24.498	0.346	0.346	0.000	0.000	0.000	0.000
113	A	129	GLU	-1	-0.899	-0.946	26.550	9.968	9.968	0.000	0.000	0.000	0.000
114	A	130	GLY	0	0.048	0.032	29.063	-0.059	-0.059	0.000	0.000	0.000	0.000
115	A	131	SER	0	-0.054	-0.044	26.496	0.040	0.040	0.000	0.000	0.000	0.000
116	A	132	LEU	0	-0.028	-0.020	20.577	0.142	0.142	0.000	0.000	0.000	0.000
117	A	133	TRP	0	0.024	0.019	23.110	0.666	0.666	0.000	0.000	0.000	0.000
118	A	134	TRP	0	0.057	0.060	26.458	0.030	0.030	0.000	0.000	0.000	0.000
119	A	135	THR	0	-0.020	-0.020	23.346	0.291	0.291	0.000	0.000	0.000	0.000
120	A	136	TYR	0	0.038	0.024	20.445	0.167	0.167	0.000	0.000	0.000	0.000
121	A	137	THR	0	0.066	0.027	23.377	0.224	0.224	0.000	0.000	0.000	0.000
122	A	138	SER	0	0.031	0.009	26.093	-0.157	-0.157	0.000	0.000	0.000	0.000
123	A	139	SER	0	-0.060	0.003	19.863	0.119	0.119	0.000	0.000	0.000	0.000
124	A	140	ILE	0	0.034	-0.016	22.716	0.306	0.306	0.000	0.000	0.000	0.000
125	A	141	PHE	0	0.001	0.017	24.026	-0.042	-0.042	0.000	0.000	0.000	0.000
126	A	142	PHE	0	0.025	-0.001	22.228	0.010	0.010	0.000	0.000	0.000	0.000
127	A	143	ARG	1	0.858	0.947	17.531	-15.011	-15.011	0.000	0.000	0.000	0.000
128	A	144	VAL	0	0.018	0.000	22.084	0.178	0.178	0.000	0.000	0.000	0.000
129	A	145	ILE	0	0.012	0.023	24.723	-0.303	-0.303	0.000	0.000	0.000	0.000
130	A	146	PHE	0	-0.026	-0.020	20.294	-0.043	-0.043	0.000	0.000	0.000	0.000
131	A	147	GLU	-1	-0.829	-0.938	21.061	14.073	14.073	0.000	0.000	0.000	0.000
132	A	148	ALA	0	0.010	0.003	23.570	-0.203	-0.203	0.000	0.000	0.000	0.000
133	A	149	ALA	0	-0.001	0.013	25.448	-0.364	-0.364	0.000	0.000	0.000	0.000
134	A	150	PHE	0	-0.054	0.001	19.844	-0.093	-0.093	0.000	0.000	0.000	0.000
135	A	151	MET	0	0.013	0.023	25.138	-0.329	-0.329	0.000	0.000	0.000	0.000
136	A	152	TYR	0	-0.020	0.008	26.816	-0.363	-0.363	0.000	0.000	0.000	0.000
137	A	153	VAL	0	0.087	0.036	26.667	-0.272	-0.272	0.000	0.000	0.000	0.000
138	A	154	PHE	0	-0.036	-0.043	21.926	-0.148	-0.148	0.000	0.000	0.000	0.000
139	A	155	TYR	0	-0.047	-0.018	27.500	-0.083	-0.083	0.000	0.000	0.000	0.000
140	A	156	VAL	0	-0.058	-0.016	31.050	-0.311	-0.311	0.000	0.000	0.000	0.000
141	A	157	MET	0	-0.078	-0.047	28.556	-0.084	-0.084	0.000	0.000	0.000	0.000
142	A	158	TYR	0	-0.067	-0.111	25.942	-0.019	-0.019	0.000	0.000	0.000	0.000
143	A	159	ASP	-1	-0.893	-0.922	31.413	8.780	8.780	0.000	0.000	0.000	0.000
144	A	160	GLY	0	-0.012	0.004	34.929	-0.174	-0.174	0.000	0.000	0.000	0.000
145	A	161	PHE	0	-0.012	-0.016	32.127	0.198	0.198	0.000	0.000	0.000	0.000
146	A	162	SER	0	-0.078	-0.040	30.912	0.233	0.233	0.000	0.000	0.000	0.000
147	A	163	MET	0	0.026	0.033	27.351	-0.017	-0.017	0.000	0.000	0.000	0.000
148	A	164	GLN	0	0.002	0.002	32.639	-0.046	-0.046	0.000	0.000	0.000	0.000
149	A	165	ARG	1	0.951	0.959	34.447	-8.049	-8.049	0.000	0.000	0.000	0.000
150	A	166	LEU	0	0.001	0.009	35.832	0.138	0.138	0.000	0.000	0.000	0.000
151	A	167	VAL	0	0.007	0.017	35.789	-0.035	-0.035	0.000	0.000	0.000	0.000
152	A	168	LYS	1	0.877	0.929	38.169	-7.192	-7.192	0.000	0.000	0.000	0.000
153	A	170	ASN	0	0.010	-0.017	39.907	-0.182	-0.182	0.000	0.000	0.000	0.000
154	A	171	ALA	0	0.047	-0.008	37.789	-0.038	-0.038	0.000	0.000	0.000	0.000
155	A	172	TRP	0	0.082	0.023	39.804	-0.050	-0.050	0.000	0.000	0.000	0.000
156	A	173	PRO	0	-0.077	-0.004	39.975	-0.132	-0.132	0.000	0.000	0.000	0.000
157	A	175	PRO	0	0.009	-0.001	43.392	-0.095	-0.095	0.000	0.000	0.000	0.000
158	A	176	ASN	0	-0.018	-0.008	46.931	-0.028	-0.028	0.000	0.000	0.000	0.000
159	A	177	THR	0	-0.004	0.000	44.480	0.103	0.103	0.000	0.000	0.000	0.000
160	A	178	VAL	0	0.013	0.017	41.003	-0.109	-0.109	0.000	0.000	0.000	0.000
161	A	179	ASP	-1	-0.835	-0.922	41.606	7.261	7.261	0.000	0.000	0.000	0.000
162	A	181	PHE	0	-0.009	-0.005	36.110	-0.109	-0.109	0.000	0.000	0.000	0.000
163	A	182	VAL	0	0.023	0.030	29.806	0.248	0.248	0.000	0.000	0.000	0.000
164	A	183	SER	0	0.044	0.016	27.577	-0.116	-0.116	0.000	0.000	0.000	0.000
165	A	184	ARG	1	0.937	0.954	25.048	-11.526	-11.526	0.000	0.000	0.000	0.000
166	A	185	PRO	0	0.039	0.021	29.110	0.233	0.233	0.000	0.000	0.000	0.000
167	A	186	THR	0	0.013	0.000	30.554	0.088	0.088	0.000	0.000	0.000	0.000
168	A	187	GLU	-1	-0.878	-0.934	25.248	11.952	11.952	0.000	0.000	0.000	0.000
169	A	188	LYS	1	0.885	0.938	25.379	-10.942	-10.942	0.000	0.000	0.000	0.000
170	A	189	THR	0	0.055	0.039	26.044	0.250	0.250	0.000	0.000	0.000	0.000
171	A	190	VAL	0	-0.021	0.000	26.285	0.171	0.171	0.000	0.000	0.000	0.000
172	A	191	PHE	0	-0.003	-0.030	20.293	0.178	0.178	0.000	0.000	0.000	0.000
173	A	192	THR	0	-0.012	-0.022	23.449	0.471	0.471	0.000	0.000	0.000	0.000
174	A	193	VAL	0	0.035	0.009	25.620	0.010	0.010	0.000	0.000	0.000	0.000
175	A	194	PHE	0	0.023	0.024	23.364	0.154	0.154	0.000	0.000	0.000	0.000
176	A	195	MET	0	-0.019	-0.004	17.887	0.336	0.336	0.000	0.000	0.000	0.000
177	A	196	ILE	0	0.072	0.027	22.648	0.264	0.264	0.000	0.000	0.000	0.000
178	A	197	ALA	0	-0.043	-0.009	25.736	-0.224	-0.224	0.000	0.000	0.000	0.000
179	A	198	VAL	0	-0.027	-0.027	20.356	-0.048	-0.048	0.000	0.000	0.000	0.000
180	A	199	SER	0	-0.028	-0.002	22.941	0.528	0.528	0.000	0.000	0.000	0.000
181	A	200	GLY	0	0.080	0.045	23.849	-0.080	-0.080	0.000	0.000	0.000	0.000
182	A	201	ILE	0	0.011	0.001	24.386	-0.082	-0.082	0.000	0.000	0.000	0.000
183	A	202	CYS	0	-0.054	-0.036	20.899	0.121	0.121	0.000	0.000	0.000	0.000
184	A	203	ILE	0	0.016	0.020	23.467	0.190	0.190	0.000	0.000	0.000	0.000
185	A	204	LEU	0	0.016	0.006	26.191	-0.128	-0.128	0.000	0.000	0.000	0.000
186	A	205	LEU	0	0.014	0.008	23.272	-0.135	-0.135	0.000	0.000	0.000	0.000
187	A	206	ASN	0	0.017	-0.002	21.351	0.128	0.128	0.000	0.000	0.000	0.000
188	A	207	VAL	0	0.019	0.010	25.201	-0.102	-0.102	0.000	0.000	0.000	0.000
189	A	208	THR	0	-0.009	-0.001	28.652	-0.464	-0.464	0.000	0.000	0.000	0.000
190	A	209	GLU	-1	-0.830	-0.941	24.822	11.361	11.361	0.000	0.000	0.000	0.000
191	A	210	LEU	0	-0.038	-0.018	27.782	-0.044	-0.044	0.000	0.000	0.000	0.000
192	A	211	CYS	0	-0.017	0.008	29.383	-0.397	-0.397	0.000	0.000	0.000	0.000
193	A	212	TYR	0	0.029	-0.014	30.355	-0.320	-0.320	0.000	0.000	0.000	0.000
194	A	213	LEU	0	-0.101	-0.048	27.148	-0.108	-0.108	0.000	0.000	0.000	0.000
195	A	214	LEU	0	0.007	0.008	31.769	-0.100	-0.100	0.000	0.000	0.000	0.000
196	A	215	ILE	0	-0.049	-0.004	34.883	-0.244	-0.244	0.000	0.000	0.000	0.000
197	A	216	ARG	1	0.909	0.955	33.251	-9.180	-9.180	0.000	0.000	0.000	0.000
198	A	217	TYR	0	0.002	0.017	34.226	0.041	0.041	0.000	0.000	0.000	0.000

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