FMO DATABASE

FMODB ID: VQMM1

Calculation Name: 3GKU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3GKU

Chain ID: A

ChEMBL ID:

UniProt ID: D0VX24

Base Structure: X-ray

Registration Date: 2023-09-24

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	208
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2078524.30994
FMO2-HF: Nuclear repulsion	1995139.513562
FMO2-HF: Total energy	-83384.796378
FMO2-MP2: Total energy	-83627.526356

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:MET)

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

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.
-26.166	-33.044	29.747	-12.232	-10.636	0.083

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.059 / q_NPA : 0.057

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	MET	0	-0.061	-0.051	2.386	-8.124	-5.166	4.102	-2.914	-4.146	-0.033
4	A	4	VAL	0	0.040	0.053	4.202	0.507	0.653	0.000	-0.036	-0.109	0.000
5	A	5	THR	0	0.002	-0.007	8.004	0.204	0.204	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.026	0.000	10.138	0.125	0.125	0.000	0.000	0.000	0.000
7	A	7	THR	0	-0.015	-0.007	13.112	0.046	0.046	0.000	0.000	0.000	0.000
8	A	8	ALA	0	-0.021	-0.020	16.411	0.023	0.023	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.971	0.999	19.528	0.142	0.142	0.000	0.000	0.000	0.000
10	A	10	THR	0	0.038	0.022	21.102	0.003	0.003	0.000	0.000	0.000	0.000
11	A	11	VAL	0	0.058	0.010	15.462	-0.021	-0.021	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.942	-0.969	17.077	-0.017	-0.017	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.805	-0.910	18.762	-0.134	-0.134	0.000	0.000	0.000	0.000
14	A	14	ALA	0	-0.004	0.008	15.020	-0.015	-0.015	0.000	0.000	0.000	0.000
15	A	15	VAL	0	0.047	0.018	13.695	-0.039	-0.039	0.000	0.000	0.000	0.000
16	A	16	THR	0	-0.041	-0.017	14.862	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.877	0.923	16.461	0.342	0.342	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.038	0.021	11.201	-0.037	-0.037	0.000	0.000	0.000	0.000
19	A	19	LEU	0	0.004	-0.009	12.895	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.040	-0.013	14.525	0.011	0.011	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.919	-0.962	12.364	-0.712	-0.712	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.030	-0.013	8.179	-0.027	-0.027	0.000	0.000	0.000	0.000
23	A	23	GLN	0	-0.060	-0.027	12.064	0.111	0.111	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.023	-0.001	11.177	0.068	0.068	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.005	-0.023	13.782	-0.046	-0.046	0.000	0.000	0.000	0.000
26	A	26	SER	0	0.048	0.017	14.736	0.061	0.061	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.840	-0.884	14.983	0.482	0.482	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.818	0.888	12.287	-0.380	-0.380	0.000	0.000	0.000	0.000
29	A	29	LEU	0	0.013	0.032	9.585	0.064	0.064	0.000	0.000	0.000	0.000
30	A	30	THR	0	-0.048	-0.020	6.215	0.413	0.413	0.000	0.000	0.000	0.000
31	A	31	TYR	0	0.008	-0.013	7.502	-0.349	-0.349	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.822	-0.880	6.300	-0.793	-0.793	0.000	0.000	0.000	0.000
33	A	33	ILE	0	-0.026	-0.031	9.102	-0.165	-0.165	0.000	0.000	0.000	0.000
34	A	34	VAL	0	-0.047	-0.023	10.881	0.000	0.000	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.837	-0.933	13.159	-0.172	-0.172	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.917	0.977	16.827	0.061	0.061	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.031	0.002	19.172	-0.011	-0.011	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.008	-0.017	21.976	0.024	0.024	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.005	-0.003	25.718	-0.016	-0.016	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.027	0.013	28.966	0.008	0.008	0.000	0.000	0.000	0.000
41	A	41	PHE	0	-0.020	0.004	32.503	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.001	0.022	35.562	0.004	0.004	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.061	0.018	36.558	0.004	0.004	0.000	0.000	0.000	0.000
44	A	44	ILE	0	0.003	-0.027	31.076	0.000	0.000	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.024	0.020	30.969	-0.012	-0.012	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.081	-0.029	27.115	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.903	0.928	23.218	0.208	0.208	0.000	0.000	0.000	0.000
48	A	48	PRO	0	-0.022	0.040	19.722	0.020	0.020	0.000	0.000	0.000	0.000
49	A	49	ALA	0	0.050	0.025	18.016	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	50	ILE	0	-0.071	-0.044	13.124	-0.036	-0.036	0.000	0.000	0.000	0.000
51	A	51	ILE	0	-0.024	-0.007	11.099	0.075	0.075	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.889	0.935	6.445	1.439	1.439	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.016	-0.007	6.774	0.374	0.374	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.868	0.921	2.125	-22.779	-32.830	25.646	-9.278	-6.317	0.116
55	A	55	ARG	1	0.910	0.955	5.272	0.335	0.404	-0.001	-0.004	-0.064	0.000
56	A	56	LYS	1	0.905	0.941	6.304	-0.433	-0.433	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.951	-0.988	5.433	3.710	3.710	0.000	0.000	0.000	0.000
58	A	58	THR	0	-0.076	-0.045	7.002	-0.371	-0.371	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.003	-0.008	9.580	0.143	0.143	0.000	0.000	0.000	0.000
60	A	60	GLN	0	0.082	0.020	11.683	0.036	0.036	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.795	-0.884	6.659	1.140	1.140	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.917	0.966	8.770	-1.891	-1.891	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.036	-0.011	9.995	-0.105	-0.105	0.000	0.000	0.000	0.000
64	A	64	ILE	0	0.002	-0.007	9.732	-0.064	-0.064	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.830	-0.893	6.930	0.286	0.286	0.000	0.000	0.000	0.000
66	A	66	PHE	0	-0.019	-0.016	9.332	-0.123	-0.123	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.009	-0.021	12.676	-0.085	-0.085	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.935	-0.960	8.884	0.371	0.371	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.038	-0.023	9.681	-0.115	-0.115	0.000	0.000	0.000	0.000
70	A	70	VAL	0	-0.021	-0.020	12.283	-0.046	-0.046	0.000	0.000	0.000	0.000
71	A	71	PHE	0	-0.005	-0.046	15.559	-0.032	-0.032	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.901	-0.919	13.239	-0.025	-0.025	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.004	0.002	15.288	-0.028	-0.028	0.000	0.000	0.000	0.000
74	A	74	MET	0	-0.176	-0.091	17.397	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	75	ASN	0	-0.086	-0.034	18.613	-0.020	-0.020	0.000	0.000	0.000	0.000
76	A	76	MET	0	-0.089	-0.040	18.601	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	77	ALA	0	0.056	0.033	17.044	0.015	0.015	0.000	0.000	0.000	0.000
78	A	78	VAL	0	-0.088	-0.064	16.331	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.864	-0.919	15.633	0.169	0.169	0.000	0.000	0.000	0.000
80	A	80	ILE	0	-0.030	-0.018	13.089	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.038	-0.010	15.061	0.003	0.003	0.000	0.000	0.000	0.000
82	A	82	VAL	0	-0.011	-0.043	14.312	0.003	0.003	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.931	-0.935	17.136	0.203	0.203	0.000	0.000	0.000	0.000
84	A	84	TYR	0	-0.083	-0.078	16.478	0.013	0.013	0.000	0.000	0.000	0.000
85	A	85	ASN	0	0.001	0.004	19.041	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.793	-0.898	18.543	0.459	0.459	0.000	0.000	0.000	0.000
87	A	87	THR	0	-0.070	-0.048	21.278	0.007	0.007	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.886	-0.927	24.908	0.200	0.200	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.791	0.922	20.792	-0.395	-0.395	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.827	-0.897	22.585	0.232	0.232	0.000	0.000	0.000	0.000
91	A	91	MET	0	-0.026	-0.009	15.032	0.001	0.001	0.000	0.000	0.000	0.000
92	A	92	ASN	0	-0.054	-0.036	20.005	-0.010	-0.010	0.000	0.000	0.000	0.000
93	A	93	VAL	0	0.029	0.003	17.125	0.003	0.003	0.000	0.000	0.000	0.000
94	A	94	ASN	0	-0.015	-0.014	19.576	-0.025	-0.025	0.000	0.000	0.000	0.000
95	A	95	LEU	0	0.026	0.020	18.251	0.015	0.015	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.863	0.926	20.264	-0.151	-0.151	0.000	0.000	0.000	0.000
97	A	97	GLY	0	0.103	0.033	20.283	0.011	0.011	0.000	0.000	0.000	0.000
98	A	98	ASP	-1	-0.903	-0.957	21.958	0.048	0.048	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.787	-0.888	21.543	0.060	0.060	0.000	0.000	0.000	0.000
100	A	100	MET	0	-0.074	-0.024	21.240	0.006	0.006	0.000	0.000	0.000	0.000
101	A	101	GLY	0	-0.008	-0.007	24.167	0.002	0.002	0.000	0.000	0.000	0.000
102	A	102	ILE	0	0.022	0.014	25.732	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	103	LEU	0	-0.013	0.001	25.125	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	104	ILE	0	0.022	-0.007	29.058	0.007	0.007	0.000	0.000	0.000	0.000
105	A	105	GLY	0	-0.019	-0.008	31.964	0.005	0.005	0.000	0.000	0.000	0.000
106	A	106	LYS	1	0.937	0.948	29.732	-0.084	-0.084	0.000	0.000	0.000	0.000
107	A	107	ARG	1	0.959	1.021	27.053	-0.091	-0.091	0.000	0.000	0.000	0.000
108	A	108	GLY	0	-0.031	0.014	28.123	0.011	0.011	0.000	0.000	0.000	0.000
109	A	109	GLN	0	0.046	0.009	28.887	0.003	0.003	0.000	0.000	0.000	0.000
110	A	110	THR	0	-0.009	-0.006	25.067	0.011	0.011	0.000	0.000	0.000	0.000
111	A	111	LEU	0	0.068	0.029	23.784	0.016	0.016	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.919	-0.950	24.902	0.191	0.191	0.000	0.000	0.000	0.000
113	A	113	SER	0	-0.063	-0.040	25.311	0.014	0.014	0.000	0.000	0.000	0.000
114	A	114	LEU	0	0.050	0.029	19.588	0.021	0.021	0.000	0.000	0.000	0.000
115	A	115	GLN	0	0.030	0.026	21.134	0.034	0.034	0.000	0.000	0.000	0.000
116	A	116	TYR	0	-0.045	-0.026	22.065	0.030	0.030	0.000	0.000	0.000	0.000
117	A	117	LEU	0	0.009	-0.006	20.134	0.021	0.021	0.000	0.000	0.000	0.000
118	A	118	VAL	0	0.067	0.031	15.958	0.046	0.046	0.000	0.000	0.000	0.000
119	A	119	SER	0	-0.002	0.010	17.637	0.056	0.056	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.041	-0.010	19.727	0.033	0.033	0.000	0.000	0.000	0.000
121	A	121	VAL	0	-0.009	0.001	13.979	0.047	0.047	0.000	0.000	0.000	0.000
122	A	122	VAL	0	0.029	-0.009	14.765	0.082	0.082	0.000	0.000	0.000	0.000
123	A	123	ASN	0	-0.051	-0.042	16.105	0.037	0.037	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.931	0.995	15.472	-0.777	-0.777	0.000	0.000	0.000	0.000
125	A	125	SER	0	-0.103	-0.051	13.474	0.130	0.130	0.000	0.000	0.000	0.000
126	A	126	SER	0	-0.019	-0.031	15.387	0.078	0.078	0.000	0.000	0.000	0.000
127	A	127	SER	0	-0.017	-0.002	18.058	-0.027	-0.027	0.000	0.000	0.000	0.000
128	A	128	ASP	-1	-0.838	-0.884	20.988	0.354	0.354	0.000	0.000	0.000	0.000
129	A	129	TYR	0	-0.008	-0.003	21.643	0.025	0.025	0.000	0.000	0.000	0.000
130	A	130	ILE	0	0.010	0.002	18.681	-0.012	-0.012	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.876	0.943	22.012	-0.282	-0.282	0.000	0.000	0.000	0.000
132	A	132	VAL	0	0.019	0.019	18.760	0.005	0.005	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.763	0.859	21.732	-0.250	-0.250	0.000	0.000	0.000	0.000
134	A	134	LEU	0	0.017	0.023	19.708	0.014	0.014	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.842	-0.946	22.872	0.138	0.138	0.000	0.000	0.000	0.000
136	A	136	THR	0	0.006	-0.003	23.248	0.008	0.008	0.000	0.000	0.000	0.000
137	A	137	GLU	-1	-0.775	-0.856	24.915	0.114	0.114	0.000	0.000	0.000	0.000
138	A	138	ASN	0	0.021	-0.009	27.159	-0.007	-0.007	0.000	0.000	0.000	0.000
139	A	139	TYR	0	0.004	0.001	28.739	-0.013	-0.013	0.000	0.000	0.000	0.000
140	A	140	ARG	1	0.814	0.895	26.718	-0.188	-0.188	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.850	-0.895	31.560	0.101	0.101	0.000	0.000	0.000	0.000
142	A	142	ARG	1	0.849	0.921	29.438	-0.110	-0.110	0.000	0.000	0.000	0.000
143	A	143	ARG	1	0.848	0.885	33.484	-0.100	-0.100	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.833	0.896	35.525	-0.101	-0.101	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.876	-0.925	37.727	0.070	0.070	0.000	0.000	0.000	0.000
146	A	146	THR	0	-0.002	0.001	37.952	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	147	LEU	0	0.012	0.003	37.704	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	148	GLU	-1	-0.780	-0.877	41.287	0.083	0.083	0.000	0.000	0.000	0.000
149	A	149	THR	0	-0.085	-0.049	43.327	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	150	LEU	0	0.002	0.006	42.377	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	151	ALA	0	-0.007	0.002	45.318	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	152	LYS	1	0.926	0.953	46.041	-0.069	-0.069	0.000	0.000	0.000	0.000
153	A	153	ASN	0	-0.030	-0.013	47.608	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	154	ILE	0	-0.019	-0.034	48.316	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	155	ALA	0	0.040	0.029	50.958	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	156	TYR	0	0.007	0.008	53.168	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	157	LYS	1	1.023	1.010	50.032	-0.046	-0.046	0.000	0.000	0.000	0.000
158	A	158	VAL	0	-0.010	0.044	54.025	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	159	LYS	1	0.879	0.947	56.044	-0.049	-0.049	0.000	0.000	0.000	0.000
160	A	160	ARG	1	0.926	0.956	58.372	-0.034	-0.034	0.000	0.000	0.000	0.000
161	A	161	THR	0	-0.047	-0.048	57.847	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	162	LYS	1	0.864	0.936	60.321	-0.037	-0.037	0.000	0.000	0.000	0.000
163	A	163	ARG	1	0.952	0.988	55.273	-0.039	-0.039	0.000	0.000	0.000	0.000
164	A	164	SER	0	-0.055	-0.036	54.739	0.001	0.001	0.000	0.000	0.000	0.000
165	A	165	VAL	0	-0.004	-0.019	50.118	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	166	SER	0	0.013	0.022	48.536	0.001	0.001	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.052	-0.022	44.212	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	168	GLU	-1	-0.843	-0.928	40.536	0.066	0.066	0.000	0.000	0.000	0.000
169	A	169	PRO	0	-0.050	-0.035	39.772	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	MET	0	-0.020	0.005	37.905	0.002	0.002	0.000	0.000	0.000	0.000
171	A	171	ASN	0	0.077	0.053	34.094	0.003	0.003	0.000	0.000	0.000	0.000
172	A	172	PRO	0	0.042	0.002	35.730	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	173	TYR	0	0.031	0.019	31.952	-0.006	-0.006	0.000	0.000	0.000	0.000
174	A	174	GLU	-1	-0.812	-0.877	34.775	0.101	0.101	0.000	0.000	0.000	0.000
175	A	175	ARG	1	0.844	0.906	38.006	-0.100	-0.100	0.000	0.000	0.000	0.000
176	A	176	ARG	1	0.954	0.983	39.490	-0.113	-0.113	0.000	0.000	0.000	0.000
177	A	177	ILE	0	0.002	0.001	36.919	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	178	ILE	0	0.026	0.014	41.453	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	179	HIS	0	-0.024	-0.025	44.167	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	180	ALA	0	-0.024	-0.003	43.920	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	181	ALA	0	-0.018	-0.002	45.114	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	182	LEU	0	-0.040	-0.027	46.819	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	183	GLN	0	-0.035	0.000	47.654	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	184	ASN	0	-0.011	-0.008	50.621	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	185	ASP	-1	-0.769	-0.885	53.718	0.048	0.048	0.000	0.000	0.000	0.000
186	A	186	LYS	1	0.901	0.933	55.388	-0.053	-0.053	0.000	0.000	0.000	0.000
187	A	187	TYR	0	0.008	-0.003	58.140	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	188	VAL	0	-0.035	0.000	53.613	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	189	VAL	0	-0.002	-0.001	54.204	0.001	0.001	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.009	0.000	49.224	0.000	0.000	0.000	0.000	0.000	0.000
191	A	191	ARG	1	0.951	0.950	49.740	-0.057	-0.057	0.000	0.000	0.000	0.000
192	A	192	SER	0	-0.026	-0.001	45.336	0.000	0.000	0.000	0.000	0.000	0.000
193	A	193	ASP	-1	-0.847	-0.916	46.941	0.062	0.062	0.000	0.000	0.000	0.000
194	A	194	GLY	0	0.041	0.031	45.663	0.002	0.002	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.880	-0.928	43.381	0.080	0.080	0.000	0.000	0.000	0.000
196	A	196	GLU	-1	-0.813	-0.893	37.424	0.099	0.099	0.000	0.000	0.000	0.000
197	A	197	PRO	0	-0.012	-0.016	36.367	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	198	PHE	0	-0.002	-0.028	38.475	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	199	ARG	1	0.881	0.955	41.056	-0.085	-0.085	0.000	0.000	0.000	0.000
200	A	200	HIS	0	0.016	-0.001	41.750	0.001	0.001	0.000	0.000	0.000	0.000
201	A	201	VAL	0	0.010	0.006	43.994	0.000	0.000	0.000	0.000	0.000	0.000
202	A	202	ILE	0	-0.067	-0.029	46.440	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	203	ILE	0	0.028	0.006	48.382	0.001	0.001	0.000	0.000	0.000	0.000
204	A	204	SER	0	0.011	0.001	52.052	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.013	-0.009	55.868	0.001	0.001	0.000	0.000	0.000	0.000
206	A	206	LYS	1	0.884	0.944	56.591	-0.053	-0.053	0.000	0.000	0.000	0.000
207	A	207	ARG	1	0.939	0.958	59.932	-0.046	-0.046	0.000	0.000	0.000	0.000
208	A	208	GLU	-1	-0.928	-0.946	63.207	0.045	0.045	0.000	0.000	0.000	0.000

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