FMO DATABASE

FMODB ID: ZYR4N

Calculation Name: 2ZW3-A-Xray320

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: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

Apendix: None

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	202
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2221292.887706
FMO2-HF: Nuclear repulsion	2138037.175498
FMO2-HF: Total energy	-83255.712209
FMO2-MP2: Total energy	-83493.952747

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:ACE )

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

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.
2.559	3.791	-0.003	-0.556	-0.673	-0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.012 / q_NPA : -0.009

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	3	TRP	0	-0.055	-0.022	3.747	0.811	2.043	-0.003	-0.556	-0.673	-0.001
4	A	4	GLY	0	0.045	0.015	5.801	0.242	0.242	0.000	0.000	0.000	0.000
5	A	5	THR	0	-0.008	-0.020	7.049	0.175	0.175	0.000	0.000	0.000	0.000
6	A	6	LEU	0	0.057	0.021	7.116	0.202	0.202	0.000	0.000	0.000	0.000
7	A	7	GLN	0	0.021	0.014	8.869	0.069	0.069	0.000	0.000	0.000	0.000
8	A	8	THR	0	0.038	0.020	12.589	0.128	0.128	0.000	0.000	0.000	0.000
9	A	9	ILE	0	-0.009	0.023	11.497	0.068	0.068	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.035	-0.013	15.094	0.060	0.060	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.033	0.014	16.228	0.048	0.048	0.000	0.000	0.000	0.000
12	A	12	GLY	0	-0.042	-0.025	17.543	0.041	0.041	0.000	0.000	0.000	0.000
13	A	13	VAL	0	-0.097	-0.044	19.390	0.004	0.004	0.000	0.000	0.000	0.000
14	A	14	ASN	0	0.022	-0.002	21.995	0.003	0.003	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.933	0.963	24.560	0.108	0.108	0.000	0.000	0.000	0.000
16	A	16	HIS	0	0.050	0.013	23.654	0.020	0.020	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.015	-0.014	28.548	0.010	0.010	0.000	0.000	0.000	0.000
18	A	18	THR	0	-0.034	-0.028	30.064	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	19	SER	0	0.032	0.015	30.795	0.006	0.006	0.000	0.000	0.000	0.000
20	A	20	ILE	0	0.014	0.021	29.501	0.002	0.002	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.085	0.046	27.928	0.000	0.000	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.783	0.895	25.913	0.092	0.092	0.000	0.000	0.000	0.000
23	A	23	ILE	0	0.025	0.011	22.380	-0.010	-0.010	0.000	0.000	0.000	0.000
24	A	24	TRP	0	0.065	0.030	22.162	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.027	0.028	21.668	0.001	0.001	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.017	-0.009	17.411	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	27	VAL	0	-0.007	-0.009	17.972	-0.014	-0.014	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.001	0.002	18.652	0.007	0.007	0.000	0.000	0.000	0.000
29	A	29	PHE	0	-0.012	0.009	13.966	0.012	0.012	0.000	0.000	0.000	0.000
30	A	30	ILE	0	0.012	0.009	13.129	0.001	0.001	0.000	0.000	0.000	0.000
31	A	31	PHE	0	0.047	0.016	14.810	0.028	0.028	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.781	0.881	16.997	0.052	0.052	0.000	0.000	0.000	0.000
33	A	33	ILE	0	-0.008	-0.010	11.114	0.020	0.020	0.000	0.000	0.000	0.000
34	A	34	MET	0	-0.011	0.000	10.116	0.029	0.029	0.000	0.000	0.000	0.000
35	A	35	ILE	0	-0.014	0.003	14.102	0.035	0.035	0.000	0.000	0.000	0.000
36	A	36	LEU	0	0.019	0.004	13.518	0.021	0.021	0.000	0.000	0.000	0.000
37	A	37	VAL	0	-0.110	-0.048	9.143	0.045	0.045	0.000	0.000	0.000	0.000
38	A	38	VAL	0	0.037	0.019	12.542	0.044	0.044	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.041	0.006	15.382	0.012	0.012	0.000	0.000	0.000	0.000
40	A	40	ALA	0	-0.046	-0.016	14.153	0.013	0.013	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.914	0.939	10.008	-0.568	-0.568	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.906	-0.924	15.245	0.217	0.217	0.000	0.000	0.000	0.000
43	A	43	VAL	0	-0.010	-0.012	18.190	-0.012	-0.012	0.000	0.000	0.000	0.000
44	A	44	TRP	0	-0.042	-0.043	19.502	-0.017	-0.017	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.021	0.031	19.793	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.827	-0.920	20.838	0.131	0.131	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.905	-0.928	22.077	0.126	0.126	0.000	0.000	0.000	0.000
48	A	48	GLN	0	0.050	0.014	24.866	-0.014	-0.014	0.000	0.000	0.000	0.000
49	A	49	ALA	0	-0.001	-0.006	25.711	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.896	-0.944	27.379	0.097	0.097	0.000	0.000	0.000	0.000
51	A	51	PHE	0	-0.073	-0.014	29.621	-0.008	-0.008	0.000	0.000	0.000	0.000
52	A	52	VAL	0	0.010	-0.010	31.160	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	180	CYS	0	-0.012	-0.011	34.774	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	54	ASN	0	-0.054	-0.017	37.616	0.001	0.001	0.000	0.000	0.000	0.000
55	A	55	THR	0	0.066	0.020	40.292	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	56	LEU	0	0.007	0.004	41.168	0.002	0.002	0.000	0.000	0.000	0.000
57	A	57	GLN	0	-0.049	-0.026	42.447	0.002	0.002	0.000	0.000	0.000	0.000
58	A	58	PRO	0	0.042	0.019	39.717	0.002	0.002	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.010	-0.001	38.193	0.003	0.003	0.000	0.000	0.000	0.000
60	A	174	CYS	0	-0.079	-0.011	36.965	0.006	0.006	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.995	0.982	30.917	-0.087	-0.087	0.000	0.000	0.000	0.000
62	A	62	ASN	0	0.012	-0.001	31.846	0.005	0.005	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.021	-0.010	32.456	0.001	0.001	0.000	0.000	0.000	0.000
64	A	169	CYS	0	-0.017	0.015	34.779	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	65	TYR	0	0.008	0.027	25.016	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.918	-0.951	30.026	0.063	0.063	0.000	0.000	0.000	0.000
67	A	67	HIS	0	-0.020	-0.021	31.076	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	68	TYR	0	-0.006	-0.027	32.498	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	69	PHE	0	-0.134	-0.055	26.596	0.001	0.001	0.000	0.000	0.000	0.000
70	A	70	PRO	0	0.034	0.039	27.520	0.007	0.007	0.000	0.000	0.000	0.000
71	A	71	ILE	0	0.025	0.015	22.754	0.006	0.006	0.000	0.000	0.000	0.000
72	A	72	SER	0	0.020	0.054	21.478	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	73	HIS	0	0.127	0.040	22.394	0.004	0.004	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.018	0.017	16.804	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.840	0.890	17.520	-0.138	-0.138	0.000	0.000	0.000	0.000
76	A	76	LEU	0	0.034	0.048	19.025	-0.013	-0.013	0.000	0.000	0.000	0.000
77	A	77	TRP	0	-0.009	-0.001	18.747	-0.014	-0.014	0.000	0.000	0.000	0.000
78	A	78	ALA	0	-0.028	-0.006	15.239	-0.014	-0.014	0.000	0.000	0.000	0.000
79	A	79	LEU	0	0.070	0.024	16.377	-0.025	-0.025	0.000	0.000	0.000	0.000
80	A	80	GLN	0	-0.006	-0.033	18.640	-0.021	-0.021	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.021	-0.022	15.048	-0.021	-0.021	0.000	0.000	0.000	0.000
82	A	82	ILE	0	0.013	0.017	14.004	-0.036	-0.036	0.000	0.000	0.000	0.000
83	A	83	PHE	0	0.019	-0.005	16.286	-0.029	-0.029	0.000	0.000	0.000	0.000
84	A	84	VAL	0	0.002	-0.008	19.787	-0.018	-0.018	0.000	0.000	0.000	0.000
85	A	85	SER	0	-0.031	-0.010	14.037	-0.027	-0.027	0.000	0.000	0.000	0.000
86	A	86	THR	0	-0.018	-0.001	17.234	-0.029	-0.029	0.000	0.000	0.000	0.000
87	A	87	PRO	0	-0.007	0.004	18.780	-0.016	-0.016	0.000	0.000	0.000	0.000
88	A	88	ALA	0	-0.050	-0.029	18.177	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.047	0.017	13.317	-0.020	-0.020	0.000	0.000	0.000	0.000
90	A	90	LEU	0	0.010	0.029	17.754	-0.010	-0.010	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.011	-0.007	20.513	0.003	0.003	0.000	0.000	0.000	0.000
92	A	92	ALA	0	0.020	0.006	18.562	0.003	0.003	0.000	0.000	0.000	0.000
93	A	93	MET	0	0.044	0.031	16.721	-0.018	-0.018	0.000	0.000	0.000	0.000
94	A	94	HIS	0	-0.022	-0.017	20.106	0.017	0.017	0.000	0.000	0.000	0.000
95	A	95	VAL	0	-0.055	-0.041	22.381	0.012	0.012	0.000	0.000	0.000	0.000
96	A	96	ALA	0	-0.003	0.001	20.375	0.012	0.012	0.000	0.000	0.000	0.000
97	A	97	TYR	0	0.057	0.056	22.449	0.001	0.001	0.000	0.000	0.000	0.000
98	A	98	ARG	1	0.947	0.962	23.869	0.109	0.109	0.000	0.000	0.000	0.000
99	A	99	ARG	1	0.909	0.953	26.167	0.150	0.150	0.000	0.000	0.000	0.000
100	A	100	HIS	0	-0.023	-0.014	24.524	0.002	0.002	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.904	-0.953	26.585	-0.104	-0.104	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.918	0.941	28.834	0.096	0.096	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.974	1.002	27.386	0.146	0.146	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.932	0.959	28.632	0.115	0.115	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.960	0.979	31.563	0.089	0.089	0.000	0.000	0.000	0.000
106	A	106	PHE	0	-0.002	0.010	34.090	0.004	0.004	0.000	0.000	0.000	0.000
107	A	107	ILE	0	-0.028	-0.001	33.630	0.001	0.001	0.000	0.000	0.000	0.000
108	A	108	LYS	1	0.923	0.962	33.133	0.093	0.093	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.047	0.029	37.768	0.004	0.004	0.000	0.000	0.000	0.000
110	A	110	NME	0	0.010	0.017	37.933	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	124	ACE	0	0.064	0.022	37.777	0.001	0.001	0.000	0.000	0.000	0.000
112	A	125	LYS	1	0.931	0.937	33.565	0.086	0.086	0.000	0.000	0.000	0.000
113	A	126	VAL	0	0.160	0.088	36.533	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	127	ARG	1	0.941	0.964	35.175	0.063	0.063	0.000	0.000	0.000	0.000
115	A	128	ILE	0	-0.068	-0.030	29.883	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	129	GLU	-1	-0.901	-0.947	31.857	-0.074	-0.074	0.000	0.000	0.000	0.000
117	A	130	GLY	0	0.049	0.032	34.325	0.002	0.002	0.000	0.000	0.000	0.000
118	A	131	SER	0	-0.056	-0.045	31.570	0.000	0.000	0.000	0.000	0.000	0.000
119	A	132	LEU	0	-0.025	-0.018	25.735	0.000	0.000	0.000	0.000	0.000	0.000
120	A	133	TRP	0	0.023	0.018	28.250	-0.009	-0.009	0.000	0.000	0.000	0.000
121	A	134	TRP	0	0.059	0.062	31.532	0.001	0.001	0.000	0.000	0.000	0.000
122	A	135	THR	0	-0.017	-0.020	28.051	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	136	TYR	0	0.038	0.023	25.027	0.002	0.002	0.000	0.000	0.000	0.000
124	A	137	THR	0	0.062	0.026	28.121	0.000	0.000	0.000	0.000	0.000	0.000
125	A	138	SER	0	0.034	0.010	30.294	0.005	0.005	0.000	0.000	0.000	0.000
126	A	139	SER	0	-0.058	0.003	24.184	0.004	0.004	0.000	0.000	0.000	0.000
127	A	140	ILE	0	0.022	-0.019	26.614	0.001	0.001	0.000	0.000	0.000	0.000
128	A	141	PHE	0	0.012	0.020	27.809	0.005	0.005	0.000	0.000	0.000	0.000
129	A	142	PHE	0	0.029	-0.001	25.710	0.004	0.004	0.000	0.000	0.000	0.000
130	A	143	ARG	1	0.851	0.945	21.361	0.118	0.118	0.000	0.000	0.000	0.000
131	A	144	VAL	0	0.027	0.004	25.124	0.006	0.006	0.000	0.000	0.000	0.000
132	A	145	ILE	0	0.008	0.022	27.652	0.006	0.006	0.000	0.000	0.000	0.000
133	A	146	PHE	0	-0.025	-0.020	23.032	0.006	0.006	0.000	0.000	0.000	0.000
134	A	147	GLU	-1	-0.828	-0.939	22.544	-0.026	-0.026	0.000	0.000	0.000	0.000
135	A	148	ALA	0	0.007	0.003	25.268	0.006	0.006	0.000	0.000	0.000	0.000
136	A	149	ALA	0	-0.001	0.012	27.128	0.004	0.004	0.000	0.000	0.000	0.000
137	A	150	PHE	0	-0.056	0.001	21.294	0.005	0.005	0.000	0.000	0.000	0.000
138	A	151	MET	0	0.013	0.023	26.408	0.007	0.007	0.000	0.000	0.000	0.000
139	A	152	TYR	0	-0.019	0.009	27.914	0.004	0.004	0.000	0.000	0.000	0.000
140	A	153	VAL	0	0.087	0.036	27.647	0.003	0.003	0.000	0.000	0.000	0.000
141	A	154	PHE	0	-0.048	-0.046	22.619	0.004	0.004	0.000	0.000	0.000	0.000
142	A	155	TYR	0	-0.036	-0.014	28.226	0.003	0.003	0.000	0.000	0.000	0.000
143	A	156	VAL	0	-0.059	-0.017	31.755	0.000	0.000	0.000	0.000	0.000	0.000
144	A	157	MET	0	-0.078	-0.047	29.170	0.001	0.001	0.000	0.000	0.000	0.000
145	A	158	TYR	0	-0.067	-0.110	26.260	0.005	0.005	0.000	0.000	0.000	0.000
146	A	159	ASP	-1	-0.891	-0.922	31.774	0.034	0.034	0.000	0.000	0.000	0.000
147	A	160	GLY	0	-0.016	0.003	35.328	0.000	0.000	0.000	0.000	0.000	0.000
148	A	161	PHE	0	-0.010	-0.015	32.457	0.000	0.000	0.000	0.000	0.000	0.000
149	A	162	SER	0	-0.078	-0.040	30.865	0.002	0.002	0.000	0.000	0.000	0.000
150	A	163	MET	0	0.027	0.032	27.002	0.003	0.003	0.000	0.000	0.000	0.000
151	A	164	GLN	0	0.003	0.001	32.353	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	165	ARG	1	0.948	0.959	33.853	-0.043	-0.043	0.000	0.000	0.000	0.000
153	A	166	LEU	0	0.003	0.010	35.008	0.004	0.004	0.000	0.000	0.000	0.000
154	A	167	VAL	0	0.008	0.017	35.397	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	168	LYS	1	0.878	0.929	37.687	-0.035	-0.035	0.000	0.000	0.000	0.000
156	A	170	ASN	0	0.016	-0.015	39.579	0.000	0.000	0.000	0.000	0.000	0.000
157	A	171	ALA	0	0.045	-0.010	37.559	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	172	TRP	0	0.082	0.024	39.622	0.001	0.001	0.000	0.000	0.000	0.000
159	A	173	PRO	0	-0.076	-0.004	39.576	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	175	PRO	0	0.013	0.000	42.903	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	176	ASN	0	-0.018	-0.007	46.392	0.000	0.000	0.000	0.000	0.000	0.000
162	A	177	THR	0	-0.002	0.001	44.130	0.001	0.001	0.000	0.000	0.000	0.000
163	A	178	VAL	0	0.009	0.015	40.366	0.000	0.000	0.000	0.000	0.000	0.000
164	A	179	ASP	-1	-0.831	-0.920	40.914	0.039	0.039	0.000	0.000	0.000	0.000
165	A	181	PHE	0	-0.009	-0.004	35.209	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	182	VAL	0	0.021	0.029	29.004	0.006	0.006	0.000	0.000	0.000	0.000
167	A	183	SER	0	0.045	0.016	26.363	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	184	ARG	1	0.938	0.954	23.378	-0.126	-0.126	0.000	0.000	0.000	0.000
169	A	185	PRO	0	0.040	0.022	28.188	0.000	0.000	0.000	0.000	0.000	0.000
170	A	186	THR	0	0.015	0.000	29.932	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	187	GLU	-1	-0.878	-0.933	23.962	0.099	0.099	0.000	0.000	0.000	0.000
172	A	188	LYS	1	0.885	0.938	24.614	-0.098	-0.098	0.000	0.000	0.000	0.000
173	A	189	THR	0	0.058	0.039	25.632	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	190	VAL	0	-0.023	-0.001	25.703	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	191	PHE	0	-0.004	-0.029	19.442	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	192	THR	0	-0.014	-0.023	23.348	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	193	VAL	0	0.040	0.010	25.599	-0.008	-0.008	0.000	0.000	0.000	0.000
178	A	194	PHE	0	0.022	0.024	23.290	-0.007	-0.007	0.000	0.000	0.000	0.000
179	A	195	MET	0	-0.020	-0.003	18.338	-0.010	-0.010	0.000	0.000	0.000	0.000
180	A	196	ILE	0	0.076	0.027	22.968	-0.008	-0.008	0.000	0.000	0.000	0.000
181	A	197	ALA	0	-0.045	-0.009	26.274	-0.007	-0.007	0.000	0.000	0.000	0.000
182	A	198	VAL	0	-0.027	-0.028	21.235	-0.008	-0.008	0.000	0.000	0.000	0.000
183	A	199	SER	0	-0.028	-0.004	24.128	-0.007	-0.007	0.000	0.000	0.000	0.000
184	A	200	GLY	0	0.081	0.046	24.934	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	201	ILE	0	0.010	0.001	26.162	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	202	CYS	0	-0.056	-0.037	22.711	-0.010	-0.010	0.000	0.000	0.000	0.000
187	A	203	ILE	0	0.019	0.021	25.314	-0.007	-0.007	0.000	0.000	0.000	0.000
188	A	204	LEU	0	0.016	0.006	28.114	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	205	LEU	0	0.013	0.008	25.780	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	206	ASN	0	0.016	-0.002	23.983	-0.012	-0.012	0.000	0.000	0.000	0.000
191	A	207	VAL	0	0.020	0.010	28.064	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	208	THR	0	-0.008	-0.001	31.477	0.003	0.003	0.000	0.000	0.000	0.000
193	A	209	GLU	-1	-0.831	-0.941	28.544	-0.077	-0.077	0.000	0.000	0.000	0.000
194	A	210	LEU	0	-0.037	-0.017	31.315	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	211	CYS	0	-0.018	0.007	33.000	0.003	0.003	0.000	0.000	0.000	0.000
196	A	212	TYR	0	0.030	-0.014	34.104	0.002	0.002	0.000	0.000	0.000	0.000
197	A	213	LEU	0	-0.098	-0.046	31.395	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	214	LEU	0	0.013	0.012	35.943	0.001	0.001	0.000	0.000	0.000	0.000
199	A	215	ILE	0	-0.054	-0.005	38.641	0.002	0.002	0.000	0.000	0.000	0.000
200	A	216	ARG	1	0.925	0.959	37.764	0.056	0.056	0.000	0.000	0.000	0.000
201	A	217	TYR	0	0.005	0.018	40.374	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	218	NME	0	-0.026	-0.011	38.637	-0.003	-0.003	0.000	0.000	0.000	0.000

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