FMO DATABASE

FMODB ID: 8N9ZY

Calculation Name: 3DV8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3DV8

Chain ID: A

ChEMBL ID:

UniProt ID: A5ZWV4

Base Structure: X-ray

Registration Date: 2023-09-27

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	OptHSide
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	215
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2587650.007813
FMO2-HF: Nuclear repulsion	2499004.309227
FMO2-HF: Total energy	-88645.698586
FMO2-MP2: Total energy	-88899.745217

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:4:GLU)

Summations of interaction energy for fragment #1(A:4:GLU)

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.
-9.926	-0.60300000000001	6.921	-6.391	-9.856	0.058

Interaction energy analysis for fragmet #1(A:4:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.910 / q_NPA : -0.962

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	6	TYR	0	0.032	0.003	3.293	-6.968	-4.106	0.052	-1.372	-1.542	0.008
4	A	7	PHE	0	0.039	0.023	3.218	-5.208	-4.300	0.056	-0.263	-0.701	0.001
5	A	8	PRO	0	0.016	-0.002	4.710	0.932	0.961	-0.001	-0.008	-0.020	0.000
6	A	9	LEU	0	0.027	0.024	7.500	-0.935	-0.935	0.000	0.000	0.000	0.000
7	A	10	TRP	0	0.035	0.011	3.044	-7.150	-2.768	1.410	-1.545	-4.248	0.004
8	A	11	ASN	0	-0.051	-0.049	5.576	1.594	1.594	0.000	0.000	0.000	0.000
9	A	12	ASP	-1	-0.865	-0.918	8.351	20.477	20.477	0.000	0.000	0.000	0.000
10	A	13	LEU	0	-0.077	-0.010	6.701	-1.177	-1.177	0.000	0.000	0.000	0.000
11	A	14	ASN	0	0.022	0.011	10.092	1.572	1.572	0.000	0.000	0.000	0.000
12	A	15	THR	0	0.046	-0.001	9.878	2.313	2.313	0.000	0.000	0.000	0.000
13	A	16	ALA	0	0.011	0.007	9.587	2.391	2.391	0.000	0.000	0.000	0.000
14	A	17	GLN	0	0.025	0.003	10.339	1.356	1.356	0.000	0.000	0.000	0.000
15	A	18	LYS	1	0.863	0.943	5.896	-34.126	-34.126	0.000	0.000	0.000	0.000
16	A	19	LYS	1	0.812	0.887	5.562	-24.225	-24.108	-0.001	-0.001	-0.115	0.000
17	A	20	LEU	0	0.002	0.016	7.572	0.674	0.674	0.000	0.000	0.000	0.000
18	A	21	ILE	0	0.023	0.005	5.603	-1.385	-1.385	0.000	0.000	0.000	0.000
19	A	22	SER	0	-0.020	-0.015	1.886	-20.882	-20.626	5.399	-3.045	-2.610	0.045
20	A	23	ASP	-1	-0.838	-0.900	4.675	31.913	31.946	-0.001	-0.016	-0.016	0.000
21	A	24	ASN	0	-0.092	-0.058	7.921	-5.233	-5.233	0.000	0.000	0.000	0.000
22	A	25	LEU	0	-0.004	0.017	3.676	-3.016	-2.747	0.005	-0.053	-0.221	0.000
23	A	26	ILE	0	-0.014	0.010	8.209	-1.014	-1.014	0.000	0.000	0.000	0.000
24	A	27	THR	0	-0.012	-0.018	9.020	1.377	1.377	0.000	0.000	0.000	0.000
25	A	28	GLN	0	0.001	-0.009	10.683	-1.352	-1.352	0.000	0.000	0.000	0.000
26	A	29	HIS	0	-0.040	-0.008	13.133	-0.494	-0.494	0.000	0.000	0.000	0.000
27	A	30	VAL	0	0.001	-0.004	15.386	-0.782	-0.782	0.000	0.000	0.000	0.000
28	A	31	LYS	1	0.886	0.939	17.863	-13.417	-13.417	0.000	0.000	0.000	0.000
29	A	32	LYS	1	0.895	0.940	21.018	-11.472	-11.472	0.000	0.000	0.000	0.000
30	A	33	GLY	0	-0.018	-0.011	22.712	-0.400	-0.400	0.000	0.000	0.000	0.000
31	A	34	THR	0	-0.070	-0.034	21.294	-0.387	-0.387	0.000	0.000	0.000	0.000
32	A	35	ILE	0	0.018	0.012	22.112	0.388	0.388	0.000	0.000	0.000	0.000
33	A	36	ILE	0	-0.040	-0.035	16.388	0.123	0.123	0.000	0.000	0.000	0.000
34	A	37	HIS	0	-0.042	-0.009	19.544	0.948	0.948	0.000	0.000	0.000	0.000
35	A	38	ASN	0	-0.005	-0.006	21.445	-0.377	-0.377	0.000	0.000	0.000	0.000
36	A	39	GLY	0	0.041	0.015	25.022	-0.307	-0.307	0.000	0.000	0.000	0.000
37	A	40	ASN	0	-0.072	-0.065	24.931	0.641	0.641	0.000	0.000	0.000	0.000
38	A	41	MET	0	-0.094	-0.026	26.799	-0.147	-0.147	0.000	0.000	0.000	0.000
39	A	42	ASP	-1	-0.849	-0.905	21.539	12.812	12.812	0.000	0.000	0.000	0.000
40	A	43	CYS	0	-0.062	-0.041	20.434	-0.281	-0.281	0.000	0.000	0.000	0.000
41	A	44	THR	0	0.041	0.032	16.416	0.511	0.511	0.000	0.000	0.000	0.000
42	A	45	GLY	0	0.052	0.010	14.196	0.615	0.615	0.000	0.000	0.000	0.000
43	A	46	LEU	0	-0.039	0.016	11.347	-0.801	-0.801	0.000	0.000	0.000	0.000
44	A	47	LEU	0	-0.013	-0.002	10.822	1.324	1.324	0.000	0.000	0.000	0.000
45	A	48	LEU	0	-0.017	0.003	4.344	-0.291	-0.157	0.001	-0.039	-0.097	0.000
46	A	49	VAL	0	0.025	0.008	8.524	0.821	0.821	0.000	0.000	0.000	0.000
47	A	50	LYS	1	0.830	0.924	7.079	-24.725	-24.725	0.000	0.000	0.000	0.000
48	A	51	SER	0	-0.070	-0.065	8.426	-0.899	-0.899	0.000	0.000	0.000	0.000
49	A	52	GLY	0	0.021	0.009	12.065	-0.199	-0.199	0.000	0.000	0.000	0.000
50	A	53	GLN	0	-0.020	-0.016	15.390	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	54	LEU	0	-0.015	0.000	14.606	-0.311	-0.311	0.000	0.000	0.000	0.000
52	A	55	ARG	1	0.778	0.863	18.715	-10.687	-10.687	0.000	0.000	0.000	0.000
53	A	56	THR	0	0.006	0.008	20.353	0.120	0.120	0.000	0.000	0.000	0.000
54	A	57	TYR	0	-0.063	-0.063	22.759	-0.413	-0.413	0.000	0.000	0.000	0.000
55	A	58	ILE	0	0.028	0.026	26.527	0.171	0.171	0.000	0.000	0.000	0.000
56	A	59	LEU	0	0.025	0.005	29.426	-0.153	-0.153	0.000	0.000	0.000	0.000
57	A	60	SER	0	-0.030	-0.010	32.356	0.006	0.006	0.000	0.000	0.000	0.000
58	A	61	ASP	-1	-0.864	-0.945	35.944	7.701	7.701	0.000	0.000	0.000	0.000
59	A	62	GLU	-1	-1.011	-0.998	37.998	7.087	7.087	0.000	0.000	0.000	0.000
60	A	63	GLY	0	-0.035	-0.020	35.799	-0.086	-0.086	0.000	0.000	0.000	0.000
61	A	64	ARG	1	0.824	0.925	35.805	-7.629	-7.629	0.000	0.000	0.000	0.000
62	A	65	GLU	-1	-0.758	-0.869	30.691	9.700	9.700	0.000	0.000	0.000	0.000
63	A	66	ILE	0	-0.029	-0.027	31.117	-0.279	-0.279	0.000	0.000	0.000	0.000
64	A	67	THR	0	-0.016	-0.033	25.268	0.205	0.205	0.000	0.000	0.000	0.000
65	A	68	LEU	0	-0.050	-0.015	24.889	-0.200	-0.200	0.000	0.000	0.000	0.000
66	A	69	TYR	0	0.023	-0.005	19.013	-0.053	-0.053	0.000	0.000	0.000	0.000
67	A	70	ARG	1	0.690	0.787	20.768	-11.389	-11.389	0.000	0.000	0.000	0.000
68	A	71	LEU	0	-0.054	-0.006	15.163	0.181	0.181	0.000	0.000	0.000	0.000
69	A	72	PHE	0	0.024	-0.005	15.710	-0.465	-0.465	0.000	0.000	0.000	0.000
70	A	73	ASP	-1	-0.746	-0.872	11.786	19.552	19.552	0.000	0.000	0.000	0.000
71	A	74	MET	0	-0.073	-0.047	8.879	-0.253	-0.253	0.000	0.000	0.000	0.000
72	A	75	ASP	-1	-0.789	-0.854	9.946	17.430	17.430	0.000	0.000	0.000	0.000
73	A	76	MET	0	-0.033	-0.005	8.769	2.168	2.168	0.000	0.000	0.000	0.000
74	A	77	CYS	0	-0.040	-0.015	11.771	-1.888	-1.888	0.000	0.000	0.000	0.000
75	A	78	LEU	0	0.046	0.010	13.809	0.782	0.782	0.000	0.000	0.000	0.000
76	A	79	LEU	0	0.037	0.004	16.070	-0.070	-0.070	0.000	0.000	0.000	0.000
77	A	80	SER	0	0.062	0.035	15.275	-0.674	-0.674	0.000	0.000	0.000	0.000
78	A	81	ALA	0	-0.030	-0.004	15.941	0.004	0.004	0.000	0.000	0.000	0.000
79	A	82	SER	0	0.041	-0.023	18.043	-0.209	-0.209	0.000	0.000	0.000	0.000
80	A	84	ILE	0	-0.074	-0.034	17.085	-0.434	-0.434	0.000	0.000	0.000	0.000
81	A	85	MET	0	-0.031	-0.014	19.396	-0.039	-0.039	0.000	0.000	0.000	0.000
82	A	86	ARG	1	0.924	0.956	23.520	-11.700	-11.700	0.000	0.000	0.000	0.000
83	A	87	SER	0	0.019	0.006	27.136	-0.273	-0.273	0.000	0.000	0.000	0.000
84	A	88	ILE	0	-0.021	0.011	23.079	-0.245	-0.245	0.000	0.000	0.000	0.000
85	A	89	GLN	0	-0.059	-0.037	26.548	-0.209	-0.209	0.000	0.000	0.000	0.000
86	A	90	PHE	0	0.001	0.005	25.000	-0.348	-0.348	0.000	0.000	0.000	0.000
87	A	91	GLU	-1	-0.828	-0.897	26.648	10.441	10.441	0.000	0.000	0.000	0.000
88	A	92	VAL	0	-0.025	-0.019	22.725	-0.216	-0.216	0.000	0.000	0.000	0.000
89	A	93	THR	0	0.019	0.010	24.599	0.186	0.186	0.000	0.000	0.000	0.000
90	A	94	ILE	0	-0.036	-0.020	18.397	0.082	0.082	0.000	0.000	0.000	0.000
91	A	95	GLU	-1	-0.782	-0.862	21.493	11.211	11.211	0.000	0.000	0.000	0.000
92	A	96	ALA	0	0.012	0.018	19.026	0.230	0.230	0.000	0.000	0.000	0.000
93	A	97	GLU	-1	-0.729	-0.841	20.374	11.148	11.148	0.000	0.000	0.000	0.000
94	A	98	LYS	1	0.800	0.893	19.463	-13.011	-13.011	0.000	0.000	0.000	0.000
95	A	99	ASP	-1	-0.819	-0.896	18.685	13.647	13.647	0.000	0.000	0.000	0.000
96	A	100	THR	0	-0.022	-0.020	13.648	0.182	0.182	0.000	0.000	0.000	0.000
97	A	101	ASP	-1	-0.829	-0.876	10.616	20.845	20.845	0.000	0.000	0.000	0.000
98	A	102	LEU	0	-0.016	-0.024	10.151	0.690	0.690	0.000	0.000	0.000	0.000
99	A	103	TRP	0	0.014	0.007	4.429	1.580	1.913	0.001	-0.049	-0.286	0.000
100	A	104	ILE	0	0.003	0.001	8.175	-1.219	-1.219	0.000	0.000	0.000	0.000
101	A	105	ILE	0	-0.004	0.007	6.879	1.883	1.883	0.000	0.000	0.000	0.000
102	A	106	PRO	0	0.024	0.010	10.083	-1.789	-1.789	0.000	0.000	0.000	0.000
103	A	107	ALA	0	0.081	0.033	13.811	0.448	0.448	0.000	0.000	0.000	0.000
104	A	108	GLU	-1	-0.914	-0.970	16.254	17.543	17.543	0.000	0.000	0.000	0.000
105	A	109	ILE	0	0.003	0.006	11.514	-0.339	-0.339	0.000	0.000	0.000	0.000
106	A	110	TYR	0	-0.014	-0.020	10.911	0.608	0.608	0.000	0.000	0.000	0.000
107	A	111	LYS	1	0.940	0.964	13.909	-14.020	-14.020	0.000	0.000	0.000	0.000
108	A	112	GLY	0	-0.019	-0.008	17.082	-0.706	-0.706	0.000	0.000	0.000	0.000
109	A	113	ILE	0	0.007	-0.003	10.915	-0.476	-0.476	0.000	0.000	0.000	0.000
110	A	114	MET	0	-0.042	-0.014	15.120	-0.732	-0.732	0.000	0.000	0.000	0.000
111	A	115	LYS	1	0.781	0.884	17.086	-14.656	-14.656	0.000	0.000	0.000	0.000
112	A	116	ASP	-1	-0.829	-0.904	18.454	14.028	14.028	0.000	0.000	0.000	0.000
113	A	117	SER	0	-0.027	0.001	14.414	-0.475	-0.475	0.000	0.000	0.000	0.000
114	A	118	ALA	0	0.073	0.029	17.496	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	119	PRO	0	0.032	0.015	14.319	-0.127	-0.127	0.000	0.000	0.000	0.000
116	A	120	VAL	0	0.048	0.025	11.752	0.253	0.253	0.000	0.000	0.000	0.000
117	A	121	ALA	0	-0.011	0.009	14.181	-0.062	-0.062	0.000	0.000	0.000	0.000
118	A	122	ASN	0	-0.004	-0.020	17.759	-0.346	-0.346	0.000	0.000	0.000	0.000
119	A	123	TYR	0	0.030	0.002	10.459	-0.232	-0.232	0.000	0.000	0.000	0.000
120	A	124	THR	0	0.004	-0.013	15.038	0.283	0.283	0.000	0.000	0.000	0.000
121	A	125	ASN	0	-0.042	-0.017	16.354	-0.389	-0.389	0.000	0.000	0.000	0.000
122	A	126	GLU	-1	-0.859	-0.926	16.605	13.126	13.126	0.000	0.000	0.000	0.000
123	A	127	LEU	0	-0.047	0.004	13.243	-0.248	-0.248	0.000	0.000	0.000	0.000
124	A	128	MET	0	-0.024	-0.027	16.908	-0.625	-0.625	0.000	0.000	0.000	0.000
125	A	129	ALA	0	0.022	0.009	20.329	-0.546	-0.546	0.000	0.000	0.000	0.000
126	A	130	THR	0	-0.009	0.011	18.054	-0.537	-0.537	0.000	0.000	0.000	0.000
127	A	131	ARG	1	0.838	0.924	15.253	-15.963	-15.963	0.000	0.000	0.000	0.000
128	A	132	PHE	0	-0.056	-0.027	21.555	-0.572	-0.572	0.000	0.000	0.000	0.000
129	A	133	SER	0	0.002	-0.029	23.853	-0.587	-0.587	0.000	0.000	0.000	0.000
130	A	134	ASP	-1	-0.873	-0.938	21.061	12.590	12.590	0.000	0.000	0.000	0.000
131	A	135	VAL	0	0.008	-0.014	24.747	-0.431	-0.431	0.000	0.000	0.000	0.000
132	A	136	MET	0	-0.047	-0.016	27.289	-0.544	-0.544	0.000	0.000	0.000	0.000
133	A	137	TRP	0	0.057	0.034	27.486	-0.357	-0.357	0.000	0.000	0.000	0.000
134	A	138	LEU	0	-0.012	0.000	28.677	-0.367	-0.367	0.000	0.000	0.000	0.000
135	A	139	ILE	0	-0.003	-0.004	30.584	-0.342	-0.342	0.000	0.000	0.000	0.000
136	A	140	GLU	-1	-0.925	-0.966	32.603	8.587	8.587	0.000	0.000	0.000	0.000
137	A	141	GLN	0	-0.049	-0.005	30.809	-0.436	-0.436	0.000	0.000	0.000	0.000
138	A	142	ILE	0	-0.048	-0.040	33.045	-0.262	-0.262	0.000	0.000	0.000	0.000
139	A	143	MET	0	-0.044	-0.006	36.330	-0.283	-0.283	0.000	0.000	0.000	0.000
140	A	144	TRP	0	-0.006	0.001	37.221	-0.320	-0.320	0.000	0.000	0.000	0.000
141	A	145	LYS	1	0.809	0.906	36.100	-7.958	-7.958	0.000	0.000	0.000	0.000
142	A	146	SER	0	-0.006	-0.032	39.275	0.037	0.037	0.000	0.000	0.000	0.000
143	A	147	LEU	0	0.033	-0.001	38.380	0.118	0.118	0.000	0.000	0.000	0.000
144	A	148	ASP	-1	-0.729	-0.843	39.277	7.125	7.125	0.000	0.000	0.000	0.000
145	A	149	LYS	1	0.871	0.926	38.842	-6.844	-6.844	0.000	0.000	0.000	0.000
146	A	150	ARG	1	0.880	0.936	33.171	-8.250	-8.250	0.000	0.000	0.000	0.000
147	A	151	VAL	0	-0.005	-0.001	34.605	0.233	0.233	0.000	0.000	0.000	0.000
148	A	152	ALA	0	-0.021	-0.013	35.433	0.161	0.161	0.000	0.000	0.000	0.000
149	A	153	SER	0	0.006	0.002	31.579	0.118	0.118	0.000	0.000	0.000	0.000
150	A	154	PHE	0	0.020	0.019	28.571	0.100	0.100	0.000	0.000	0.000	0.000
151	A	155	LEU	0	-0.036	-0.024	30.769	0.184	0.184	0.000	0.000	0.000	0.000
152	A	156	LEU	0	0.003	0.018	31.892	0.083	0.083	0.000	0.000	0.000	0.000
153	A	157	GLU	-1	-0.872	-0.906	25.625	11.002	11.002	0.000	0.000	0.000	0.000
154	A	158	GLU	-1	-0.780	-0.893	26.625	10.911	10.911	0.000	0.000	0.000	0.000
155	A	159	THR	0	-0.092	-0.058	27.496	0.153	0.153	0.000	0.000	0.000	0.000
156	A	160	SER	0	-0.054	-0.028	26.050	0.041	0.041	0.000	0.000	0.000	0.000
157	A	161	ILE	0	-0.046	-0.011	22.032	0.290	0.290	0.000	0.000	0.000	0.000
158	A	162	GLU	-1	-0.896	-0.951	23.244	11.752	11.752	0.000	0.000	0.000	0.000
159	A	163	GLY	0	-0.003	0.020	25.752	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	164	THR	0	-0.042	-0.031	26.915	-0.384	-0.384	0.000	0.000	0.000	0.000
161	A	165	ASN	0	-0.003	-0.007	30.427	0.131	0.131	0.000	0.000	0.000	0.000
162	A	166	GLU	-1	-0.846	-0.906	32.868	7.863	7.863	0.000	0.000	0.000	0.000
163	A	167	LEU	0	0.061	0.037	30.293	0.218	0.218	0.000	0.000	0.000	0.000
164	A	168	LYS	1	0.862	0.915	31.292	-9.113	-9.113	0.000	0.000	0.000	0.000
165	A	169	ILE	0	0.061	0.035	30.121	0.146	0.146	0.000	0.000	0.000	0.000
166	A	170	THR	0	-0.037	-0.028	33.133	-0.186	-0.186	0.000	0.000	0.000	0.000
167	A	171	HIS	0	0.058	0.028	35.156	-0.010	-0.010	0.000	0.000	0.000	0.000
168	A	172	GLU	-1	-0.810	-0.910	35.938	7.792	7.792	0.000	0.000	0.000	0.000
169	A	173	THR	0	0.035	0.027	30.205	0.138	0.138	0.000	0.000	0.000	0.000
170	A	174	ILE	0	0.010	0.013	32.050	0.128	0.128	0.000	0.000	0.000	0.000
171	A	175	ALA	0	-0.073	-0.048	33.949	0.043	0.043	0.000	0.000	0.000	0.000
172	A	176	ASN	0	0.000	-0.001	31.747	-0.294	-0.294	0.000	0.000	0.000	0.000
173	A	177	HIS	0	0.048	0.069	26.067	0.083	0.083	0.000	0.000	0.000	0.000
174	A	178	LEU	0	-0.025	-0.012	30.942	0.046	0.046	0.000	0.000	0.000	0.000
175	A	179	GLY	0	0.081	0.066	33.724	-0.136	-0.136	0.000	0.000	0.000	0.000
176	A	180	SER	0	-0.081	-0.046	35.485	-0.334	-0.334	0.000	0.000	0.000	0.000
177	A	181	HIS	0	0.083	0.038	38.243	0.109	0.109	0.000	0.000	0.000	0.000
178	A	182	ARG	1	0.939	0.953	39.830	-7.015	-7.015	0.000	0.000	0.000	0.000
179	A	183	GLU	-1	-0.845	-0.902	40.775	6.425	6.425	0.000	0.000	0.000	0.000
180	A	184	VAL	0	-0.014	-0.015	42.421	-0.124	-0.124	0.000	0.000	0.000	0.000
181	A	185	ILE	0	0.029	0.028	37.811	-0.071	-0.071	0.000	0.000	0.000	0.000
182	A	186	THR	0	-0.020	-0.046	40.958	-0.046	-0.046	0.000	0.000	0.000	0.000
183	A	187	ARG	1	0.861	0.918	43.179	-6.375	-6.375	0.000	0.000	0.000	0.000
184	A	188	MET	0	0.006	0.029	41.377	-0.140	-0.140	0.000	0.000	0.000	0.000
185	A	189	LEU	0	0.023	0.012	38.256	-0.039	-0.039	0.000	0.000	0.000	0.000
186	A	190	ARG	1	0.931	0.954	42.424	-6.475	-6.475	0.000	0.000	0.000	0.000
187	A	191	TYR	0	-0.051	-0.024	45.512	-0.065	-0.065	0.000	0.000	0.000	0.000
188	A	192	PHE	0	0.043	0.005	39.098	-0.057	-0.057	0.000	0.000	0.000	0.000
189	A	193	GLN	0	-0.004	0.007	44.335	0.064	0.064	0.000	0.000	0.000	0.000
190	A	194	VAL	0	-0.056	-0.026	45.698	-0.076	-0.076	0.000	0.000	0.000	0.000
191	A	195	GLU	-1	-0.853	-0.900	46.387	6.092	6.092	0.000	0.000	0.000	0.000
192	A	196	GLY	0	0.009	0.008	46.377	0.023	0.023	0.000	0.000	0.000	0.000
193	A	197	LEU	0	-0.014	0.001	41.457	0.090	0.090	0.000	0.000	0.000	0.000
194	A	198	VAL	0	0.000	-0.007	39.002	0.205	0.205	0.000	0.000	0.000	0.000
195	A	199	LYS	1	0.974	0.991	40.979	-7.307	-7.307	0.000	0.000	0.000	0.000
196	A	200	LEU	0	-0.030	-0.013	40.883	0.195	0.195	0.000	0.000	0.000	0.000
197	A	201	SER	0	-0.038	-0.023	41.146	-0.155	-0.155	0.000	0.000	0.000	0.000
198	A	202	ARG	1	0.965	0.955	41.185	-6.717	-6.717	0.000	0.000	0.000	0.000
199	A	203	GLY	0	0.019	0.024	38.133	0.073	0.073	0.000	0.000	0.000	0.000
200	A	204	LYS	1	0.811	0.902	36.458	-7.599	-7.599	0.000	0.000	0.000	0.000
201	A	205	ILE	0	0.023	0.021	35.897	-0.288	-0.288	0.000	0.000	0.000	0.000
202	A	206	THR	0	-0.049	-0.026	36.112	0.128	0.128	0.000	0.000	0.000	0.000
203	A	207	ILE	0	0.043	0.013	34.796	-0.250	-0.250	0.000	0.000	0.000	0.000
204	A	208	LEU	0	-0.067	-0.024	37.737	0.034	0.034	0.000	0.000	0.000	0.000
205	A	209	ASP	-1	-0.823	-0.917	40.823	7.039	7.039	0.000	0.000	0.000	0.000
206	A	210	SER	0	0.066	0.017	35.167	0.089	0.089	0.000	0.000	0.000	0.000
207	A	211	LYS	1	0.967	0.993	37.322	-6.796	-6.796	0.000	0.000	0.000	0.000
208	A	212	ARG	1	0.854	0.906	39.387	-6.536	-6.536	0.000	0.000	0.000	0.000
209	A	213	LEU	0	0.014	0.021	36.877	-0.056	-0.056	0.000	0.000	0.000	0.000
210	A	214	GLU	-1	-0.806	-0.887	34.445	8.531	8.531	0.000	0.000	0.000	0.000
211	A	215	THR	0	-0.069	-0.049	37.290	-0.058	-0.058	0.000	0.000	0.000	0.000
212	A	216	LEU	0	-0.014	0.012	40.141	-0.094	-0.094	0.000	0.000	0.000	0.000
213	A	217	GLN	0	0.019	0.002	31.862	-0.139	-0.139	0.000	0.000	0.000	0.000
214	A	218	ARG	1	0.850	0.920	32.762	-8.489	-8.489	0.000	0.000	0.000	0.000
215	A	219	SER	0	-0.048	-0.020	38.385	-0.044	-0.044	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:GLU)