FMO DATABASE

FMODB ID: LNJ29

Calculation Name: 2G6V-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2G6V

Chain ID: A

ChEMBL ID:

UniProt ID: P25539

Base Structure: X-ray

Registration Date: 2023-09-21

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	358
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5535563.600458
FMO2-HF: Nuclear repulsion	5396459.178941
FMO2-HF: Total energy	-139104.421517
FMO2-MP2: Total energy	-139507.680698

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:THR)

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

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.
-3.099	1.145	2.246	-2.646	-3.847	0

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.051 / q_NPA : 0.006

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	-2	TYR	0	0.050	0.014	3.375	-3.310	-0.944	0.053	-0.999	-1.421	-0.001
4	A	-1	ILE	0	0.000	0.008	2.142	-1.166	0.429	2.194	-1.591	-2.199	0.001
5	A	0	GLN	0	0.016	0.024	3.890	0.115	0.398	-0.001	-0.056	-0.227	0.000
6	A	1	GLY	0	0.032	0.016	5.445	0.859	0.859	0.000	0.000	0.000	0.000
7	A	2	GLN	0	-0.043	-0.026	7.667	0.309	0.309	0.000	0.000	0.000	0.000
8	A	3	ASP	-1	-0.752	-0.847	6.367	-0.952	-0.952	0.000	0.000	0.000	0.000
9	A	4	GLU	-1	-0.934	-0.968	9.087	-0.822	-0.822	0.000	0.000	0.000	0.000
10	A	5	TYR	0	-0.026	0.006	11.275	0.154	0.154	0.000	0.000	0.000	0.000
11	A	6	TYR	0	0.043	0.003	11.451	0.080	0.080	0.000	0.000	0.000	0.000
12	A	7	MET	0	-0.014	0.014	12.986	0.090	0.090	0.000	0.000	0.000	0.000
13	A	8	ALA	0	0.021	0.015	14.682	0.055	0.055	0.000	0.000	0.000	0.000
14	A	9	ARG	1	0.771	0.839	16.846	0.130	0.130	0.000	0.000	0.000	0.000
15	A	10	ALA	0	0.032	0.005	17.608	0.031	0.031	0.000	0.000	0.000	0.000
16	A	11	LEU	0	-0.002	-0.004	17.653	0.030	0.030	0.000	0.000	0.000	0.000
17	A	12	LYS	1	0.924	0.961	20.639	0.158	0.158	0.000	0.000	0.000	0.000
18	A	13	LEU	0	-0.057	-0.029	21.513	0.018	0.018	0.000	0.000	0.000	0.000
19	A	14	ALA	0	0.030	0.019	23.033	0.013	0.013	0.000	0.000	0.000	0.000
20	A	15	GLN	0	0.020	0.004	24.857	0.013	0.013	0.000	0.000	0.000	0.000
21	A	16	ARG	1	0.867	0.945	26.910	0.066	0.066	0.000	0.000	0.000	0.000
22	A	17	GLY	0	0.059	0.031	28.841	0.008	0.008	0.000	0.000	0.000	0.000
23	A	18	ARG	1	0.871	0.936	29.815	0.090	0.090	0.000	0.000	0.000	0.000
24	A	19	PHE	0	-0.033	-0.014	31.565	0.000	0.000	0.000	0.000	0.000	0.000
25	A	20	THR	0	-0.107	-0.068	34.251	0.004	0.004	0.000	0.000	0.000	0.000
26	A	21	THR	0	0.048	0.029	30.518	0.006	0.006	0.000	0.000	0.000	0.000
27	A	22	HIS	0	-0.011	0.014	33.673	0.001	0.001	0.000	0.000	0.000	0.000
28	A	23	PRO	0	0.032	0.004	35.650	0.004	0.004	0.000	0.000	0.000	0.000
29	A	24	ASN	0	-0.021	-0.007	31.418	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	25	PRO	0	0.053	0.039	27.240	0.000	0.000	0.000	0.000	0.000	0.000
31	A	26	ASN	0	-0.031	-0.021	27.018	0.014	0.014	0.000	0.000	0.000	0.000
32	A	27	VAL	0	0.064	0.012	22.972	-0.012	-0.012	0.000	0.000	0.000	0.000
33	A	28	GLY	0	-0.022	-0.016	22.320	0.013	0.013	0.000	0.000	0.000	0.000
34	A	29	CYS	0	-0.054	-0.031	19.089	-0.009	-0.009	0.000	0.000	0.000	0.000
35	A	30	VAL	0	-0.001	0.001	16.978	0.013	0.013	0.000	0.000	0.000	0.000
36	A	31	ILE	0	0.006	-0.004	16.772	-0.017	-0.017	0.000	0.000	0.000	0.000
37	A	32	VAL	0	-0.029	-0.023	13.422	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	33	LYS	1	0.887	0.969	15.363	-0.124	-0.124	0.000	0.000	0.000	0.000
39	A	34	ASP	-1	-0.905	-0.967	13.320	0.219	0.219	0.000	0.000	0.000	0.000
40	A	35	GLY	0	0.016	0.025	13.332	0.003	0.003	0.000	0.000	0.000	0.000
41	A	36	GLU	-1	-0.929	-0.951	14.120	0.073	0.073	0.000	0.000	0.000	0.000
42	A	37	ILE	0	-0.041	-0.024	17.447	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	38	VAL	0	-0.004	-0.003	19.004	0.005	0.005	0.000	0.000	0.000	0.000
44	A	39	GLY	0	0.020	-0.007	20.841	0.003	0.003	0.000	0.000	0.000	0.000
45	A	40	GLU	-1	-0.784	-0.843	20.855	-0.084	-0.084	0.000	0.000	0.000	0.000
46	A	41	GLY	0	0.026	0.007	22.918	0.012	0.012	0.000	0.000	0.000	0.000
47	A	42	TYR	0	-0.017	-0.018	23.877	-0.013	-0.013	0.000	0.000	0.000	0.000
48	A	43	HIS	1	0.788	0.902	26.273	0.070	0.070	0.000	0.000	0.000	0.000
49	A	44	GLN	0	0.037	0.010	28.935	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	45	ARG	1	0.926	0.976	32.336	0.039	0.039	0.000	0.000	0.000	0.000
51	A	46	ALA	0	-0.010	0.003	34.482	0.001	0.001	0.000	0.000	0.000	0.000
52	A	47	GLY	0	-0.017	0.011	35.726	0.001	0.001	0.000	0.000	0.000	0.000
53	A	48	GLU	-1	-0.906	-0.956	33.846	-0.030	-0.030	0.000	0.000	0.000	0.000
54	A	49	PRO	0	-0.006	-0.012	30.998	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	50	HIS	0	0.033	0.018	27.044	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	51	ALA	0	-0.011	0.002	24.120	0.006	0.006	0.000	0.000	0.000	0.000
57	A	52	GLU	-1	-0.761	-0.908	22.297	-0.066	-0.066	0.000	0.000	0.000	0.000
58	A	53	VAL	0	0.024	0.019	23.885	0.011	0.011	0.000	0.000	0.000	0.000
59	A	54	HIS	0	-0.054	-0.018	27.039	0.012	0.012	0.000	0.000	0.000	0.000
60	A	55	ALA	0	0.021	0.012	22.173	0.007	0.007	0.000	0.000	0.000	0.000
61	A	56	LEU	0	0.032	-0.007	21.876	0.010	0.010	0.000	0.000	0.000	0.000
62	A	57	ARG	1	0.900	0.961	24.802	0.023	0.023	0.000	0.000	0.000	0.000
63	A	58	MET	0	-0.034	0.034	24.344	0.001	0.001	0.000	0.000	0.000	0.000
64	A	59	ALA	0	0.005	0.004	22.461	0.007	0.007	0.000	0.000	0.000	0.000
65	A	60	GLY	0	0.022	0.007	24.331	0.010	0.010	0.000	0.000	0.000	0.000
66	A	61	GLU	-1	-0.920	-0.976	24.935	0.062	0.062	0.000	0.000	0.000	0.000
67	A	62	LYS	1	0.853	0.930	22.130	-0.026	-0.026	0.000	0.000	0.000	0.000
68	A	63	ALA	0	0.004	-0.008	20.326	0.011	0.011	0.000	0.000	0.000	0.000
69	A	64	LYS	1	0.921	0.960	19.624	-0.093	-0.093	0.000	0.000	0.000	0.000
70	A	65	GLY	0	-0.049	-0.034	17.722	0.010	0.010	0.000	0.000	0.000	0.000
71	A	66	ALA	0	-0.031	-0.021	13.022	0.022	0.022	0.000	0.000	0.000	0.000
72	A	67	THR	0	0.019	0.025	10.574	-0.016	-0.016	0.000	0.000	0.000	0.000
73	A	68	ALA	0	0.028	0.030	13.381	-0.018	-0.018	0.000	0.000	0.000	0.000
74	A	69	TYR	0	-0.020	-0.027	9.101	0.048	0.048	0.000	0.000	0.000	0.000
75	A	70	VAL	0	0.016	0.007	15.231	0.029	0.029	0.000	0.000	0.000	0.000
76	A	71	THR	0	0.040	0.007	17.090	-0.034	-0.034	0.000	0.000	0.000	0.000
77	A	72	LEU	0	-0.051	-0.031	19.288	-0.012	-0.012	0.000	0.000	0.000	0.000
78	A	73	GLU	-1	-0.754	-0.886	19.280	-0.109	-0.109	0.000	0.000	0.000	0.000
79	A	74	PRO	0	-0.018	0.013	19.700	0.010	0.010	0.000	0.000	0.000	0.000
80	A	75	CYS	0	0.007	-0.011	22.845	0.005	0.005	0.000	0.000	0.000	0.000
81	A	83	PRO	0	0.007	-0.019	30.522	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	84	CYS	0	-0.084	-0.037	25.990	0.004	0.004	0.000	0.000	0.000	0.000
83	A	85	CYS	0	0.016	0.007	23.670	0.001	0.001	0.000	0.000	0.000	0.000
84	A	86	ASP	-1	-0.914	-0.950	24.634	0.007	0.007	0.000	0.000	0.000	0.000
85	A	87	ALA	0	0.010	0.010	26.247	0.007	0.007	0.000	0.000	0.000	0.000
86	A	88	LEU	0	0.015	0.003	19.622	0.004	0.004	0.000	0.000	0.000	0.000
87	A	89	ILE	0	-0.012	-0.006	22.064	0.010	0.010	0.000	0.000	0.000	0.000
88	A	90	ALA	0	-0.026	-0.010	23.371	0.010	0.010	0.000	0.000	0.000	0.000
89	A	91	ALA	0	-0.067	-0.022	23.500	0.008	0.008	0.000	0.000	0.000	0.000
90	A	92	GLY	0	-0.013	-0.020	21.591	0.000	0.000	0.000	0.000	0.000	0.000
91	A	93	VAL	0	0.010	0.029	16.924	0.014	0.014	0.000	0.000	0.000	0.000
92	A	94	ALA	0	0.046	0.025	13.682	0.004	0.004	0.000	0.000	0.000	0.000
93	A	95	ARG	1	0.818	0.867	6.418	0.253	0.253	0.000	0.000	0.000	0.000
94	A	96	VAL	0	-0.010	0.004	12.869	-0.027	-0.027	0.000	0.000	0.000	0.000
95	A	97	VAL	0	0.001	-0.004	9.644	-0.015	-0.015	0.000	0.000	0.000	0.000
96	A	98	ALA	0	0.045	0.019	12.682	0.004	0.004	0.000	0.000	0.000	0.000
97	A	99	SER	0	-0.067	-0.032	14.660	-0.033	-0.033	0.000	0.000	0.000	0.000
98	A	100	MET	0	-0.021	-0.020	16.190	-0.023	-0.023	0.000	0.000	0.000	0.000
99	A	101	GLN	0	0.025	0.042	18.948	0.022	0.022	0.000	0.000	0.000	0.000
100	A	102	ASP	-1	-0.930	-0.984	20.788	-0.107	-0.107	0.000	0.000	0.000	0.000
101	A	103	PRO	0	-0.026	-0.015	24.493	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	104	ASN	0	-0.008	0.028	27.000	0.007	0.007	0.000	0.000	0.000	0.000
103	A	105	PRO	0	0.002	-0.004	29.983	0.006	0.006	0.000	0.000	0.000	0.000
104	A	106	GLN	0	0.060	0.007	24.933	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	107	VAL	0	-0.029	-0.029	27.071	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	108	ALA	0	0.090	0.051	27.780	0.005	0.005	0.000	0.000	0.000	0.000
107	A	109	GLY	0	-0.010	-0.001	23.794	0.002	0.002	0.000	0.000	0.000	0.000
108	A	110	ARG	1	0.844	0.900	22.364	0.087	0.087	0.000	0.000	0.000	0.000
109	A	111	GLY	0	0.017	0.016	22.861	0.008	0.008	0.000	0.000	0.000	0.000
110	A	112	LEU	0	0.060	0.021	16.250	0.010	0.010	0.000	0.000	0.000	0.000
111	A	113	TYR	0	-0.013	-0.008	19.114	0.017	0.017	0.000	0.000	0.000	0.000
112	A	114	ARG	1	0.942	0.974	20.883	0.034	0.034	0.000	0.000	0.000	0.000
113	A	115	LEU	0	0.022	0.000	18.520	0.012	0.012	0.000	0.000	0.000	0.000
114	A	116	GLN	0	0.020	0.018	15.882	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	117	GLN	0	-0.037	-0.024	18.319	0.013	0.013	0.000	0.000	0.000	0.000
116	A	118	ALA	0	-0.063	-0.013	20.897	0.006	0.006	0.000	0.000	0.000	0.000
117	A	119	GLY	0	-0.005	0.002	18.062	0.011	0.011	0.000	0.000	0.000	0.000
118	A	120	ILE	0	-0.060	-0.014	15.197	0.038	0.038	0.000	0.000	0.000	0.000
119	A	121	ASP	-1	-0.932	-0.971	9.257	0.354	0.354	0.000	0.000	0.000	0.000
120	A	122	VAL	0	0.017	0.009	12.401	-0.025	-0.025	0.000	0.000	0.000	0.000
121	A	123	SER	0	0.019	-0.007	9.958	-0.041	-0.041	0.000	0.000	0.000	0.000
122	A	124	HIS	0	-0.054	-0.039	11.942	0.021	0.021	0.000	0.000	0.000	0.000
123	A	125	GLY	0	0.040	0.014	13.357	-0.047	-0.047	0.000	0.000	0.000	0.000
124	A	126	LEU	0	0.005	0.011	9.610	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	127	MET	0	0.066	0.031	12.550	0.075	0.075	0.000	0.000	0.000	0.000
126	A	128	MET	0	-0.007	0.030	15.618	0.076	0.076	0.000	0.000	0.000	0.000
127	A	129	SER	0	-0.066	-0.044	17.964	0.035	0.035	0.000	0.000	0.000	0.000
128	A	130	GLU	-1	-0.843	-0.936	18.224	-0.318	-0.318	0.000	0.000	0.000	0.000
129	A	131	ALA	0	0.016	0.002	19.459	0.032	0.032	0.000	0.000	0.000	0.000
130	A	132	GLU	-1	-0.877	-0.925	21.347	-0.161	-0.161	0.000	0.000	0.000	0.000
131	A	133	GLN	0	-0.046	-0.045	23.684	0.036	0.036	0.000	0.000	0.000	0.000
132	A	134	LEU	0	-0.059	-0.006	22.910	0.019	0.019	0.000	0.000	0.000	0.000
133	A	135	ASN	0	-0.027	-0.006	25.341	0.027	0.027	0.000	0.000	0.000	0.000
134	A	136	LYS	1	0.941	0.975	28.095	0.121	0.121	0.000	0.000	0.000	0.000
135	A	137	GLY	0	0.014	-0.014	29.899	0.002	0.002	0.000	0.000	0.000	0.000
136	A	138	PHE	0	0.010	0.006	28.147	0.002	0.002	0.000	0.000	0.000	0.000
137	A	139	LEU	0	0.018	0.003	25.250	0.004	0.004	0.000	0.000	0.000	0.000
138	A	140	LYS	1	0.871	0.948	29.393	0.086	0.086	0.000	0.000	0.000	0.000
139	A	141	ARG	1	0.911	0.974	32.307	0.075	0.075	0.000	0.000	0.000	0.000
140	A	142	MET	0	-0.046	-0.022	30.233	0.005	0.005	0.000	0.000	0.000	0.000
141	A	143	ARG	1	0.843	0.931	24.875	0.158	0.158	0.000	0.000	0.000	0.000
142	A	144	THR	0	-0.047	-0.039	32.013	0.004	0.004	0.000	0.000	0.000	0.000
143	A	145	GLY	0	0.019	0.055	35.549	0.000	0.000	0.000	0.000	0.000	0.000
144	A	146	PHE	0	-0.109	-0.079	37.559	0.004	0.004	0.000	0.000	0.000	0.000
145	A	147	PRO	0	0.033	0.012	36.733	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	148	TYR	0	-0.095	-0.062	32.895	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	149	ILE	0	-0.019	-0.030	36.424	0.004	0.004	0.000	0.000	0.000	0.000
148	A	150	GLN	0	-0.049	-0.034	35.224	0.000	0.000	0.000	0.000	0.000	0.000
149	A	151	LEU	0	-0.003	0.004	39.526	0.004	0.004	0.000	0.000	0.000	0.000
150	A	152	LYS	1	0.914	0.977	42.399	0.046	0.046	0.000	0.000	0.000	0.000
151	A	153	LEU	0	0.003	-0.019	43.971	0.003	0.003	0.000	0.000	0.000	0.000
152	A	154	GLY	0	0.013	0.004	45.970	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	155	ALA	0	-0.011	0.001	48.625	0.001	0.001	0.000	0.000	0.000	0.000
154	A	156	SER	0	0.014	-0.002	50.113	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	157	LEU	0	0.017	-0.002	49.762	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	158	ASP	-1	-0.836	-0.882	51.902	-0.035	-0.035	0.000	0.000	0.000	0.000
157	A	159	GLY	0	0.005	-0.003	51.852	0.001	0.001	0.000	0.000	0.000	0.000
158	A	160	ARG	1	0.828	0.910	52.915	0.033	0.033	0.000	0.000	0.000	0.000
159	A	161	THR	0	-0.154	-0.113	53.292	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	162	ALA	0	0.018	-0.010	52.854	0.002	0.002	0.000	0.000	0.000	0.000
161	A	163	MET	0	-0.061	-0.012	47.426	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	164	ALA	0	-0.014	0.023	53.400	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	165	SER	0	-0.072	-0.044	55.672	0.000	0.000	0.000	0.000	0.000	0.000
164	A	166	GLY	0	0.112	0.054	58.363	0.001	0.001	0.000	0.000	0.000	0.000
165	A	167	GLU	-1	-0.850	-0.890	54.341	-0.032	-0.032	0.000	0.000	0.000	0.000
166	A	168	SER	0	-0.033	-0.017	52.745	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	169	GLN	0	-0.064	-0.023	53.287	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	170	TRP	0	0.002	-0.008	47.617	0.000	0.000	0.000	0.000	0.000	0.000
169	A	171	ILE	0	0.044	0.033	53.732	0.001	0.001	0.000	0.000	0.000	0.000
170	A	172	THR	0	0.033	0.015	48.765	0.001	0.001	0.000	0.000	0.000	0.000
171	A	173	SER	0	0.019	-0.010	47.587	0.002	0.002	0.000	0.000	0.000	0.000
172	A	174	PRO	0	0.002	-0.010	48.340	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	175	GLN	0	0.055	0.025	43.855	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	176	ALA	0	0.064	0.038	43.591	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	177	ARG	1	0.902	0.966	44.487	0.032	0.032	0.000	0.000	0.000	0.000
176	A	178	ARG	1	0.890	0.933	42.013	0.039	0.039	0.000	0.000	0.000	0.000
177	A	179	ASP	-1	-0.754	-0.806	38.847	-0.067	-0.067	0.000	0.000	0.000	0.000
178	A	180	VAL	0	0.049	0.026	40.271	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	181	GLN	0	-0.007	0.019	41.915	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	182	LEU	0	0.031	0.024	35.745	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	183	LEU	0	0.001	-0.018	35.891	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	184	ARG	1	0.804	0.892	38.462	0.043	0.043	0.000	0.000	0.000	0.000
183	A	185	ALA	0	-0.020	-0.018	38.653	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	186	GLN	0	-0.032	-0.016	32.940	-0.006	-0.006	0.000	0.000	0.000	0.000
185	A	187	SER	0	-0.030	0.001	35.686	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	188	HIS	0	-0.008	0.017	37.457	0.000	0.000	0.000	0.000	0.000	0.000
187	A	189	ALA	0	0.030	0.007	38.894	0.004	0.004	0.000	0.000	0.000	0.000
188	A	190	ILE	0	-0.009	0.001	41.925	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	191	LEU	0	-0.006	0.002	44.664	0.002	0.002	0.000	0.000	0.000	0.000
190	A	192	THR	0	0.024	-0.010	46.942	0.000	0.000	0.000	0.000	0.000	0.000
191	A	193	SER	0	0.004	0.003	50.323	0.001	0.001	0.000	0.000	0.000	0.000
192	A	194	SER	0	0.060	-0.001	53.586	0.001	0.001	0.000	0.000	0.000	0.000
193	A	195	ALA	0	-0.061	-0.024	56.846	0.001	0.001	0.000	0.000	0.000	0.000
194	A	196	THR	0	0.025	0.021	52.863	0.000	0.000	0.000	0.000	0.000	0.000
195	A	197	VAL	0	-0.018	-0.010	54.688	0.001	0.001	0.000	0.000	0.000	0.000
196	A	198	LEU	0	-0.075	-0.049	56.899	0.001	0.001	0.000	0.000	0.000	0.000
197	A	199	ALA	0	-0.043	-0.006	58.832	0.001	0.001	0.000	0.000	0.000	0.000
198	A	200	ASP	-1	-0.806	-0.926	55.600	-0.032	-0.032	0.000	0.000	0.000	0.000
199	A	201	ASP	-1	-0.846	-0.900	58.284	-0.025	-0.025	0.000	0.000	0.000	0.000
200	A	202	PRO	0	-0.003	0.004	52.818	0.000	0.000	0.000	0.000	0.000	0.000
201	A	203	ALA	0	-0.005	-0.024	52.384	0.000	0.000	0.000	0.000	0.000	0.000
202	A	204	LEU	0	-0.017	-0.028	48.705	0.000	0.000	0.000	0.000	0.000	0.000
203	A	205	THR	0	-0.006	0.011	47.251	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	206	VAL	0	0.007	0.006	42.099	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	207	ARG	1	0.880	0.911	45.173	0.033	0.033	0.000	0.000	0.000	0.000
206	A	208	TRP	0	0.032	-0.016	40.682	0.000	0.000	0.000	0.000	0.000	0.000
207	A	209	SER	0	0.044	0.015	43.898	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	210	GLU	-1	-0.960	-0.962	45.576	-0.034	-0.034	0.000	0.000	0.000	0.000
209	A	211	LEU	0	-0.019	-0.006	39.741	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	212	ASP	-1	-0.854	-0.923	37.896	-0.048	-0.048	0.000	0.000	0.000	0.000
211	A	213	GLU	-1	-0.864	-0.932	33.379	-0.057	-0.057	0.000	0.000	0.000	0.000
212	A	214	GLN	0	-0.009	-0.032	35.072	0.001	0.001	0.000	0.000	0.000	0.000
213	A	215	THR	0	-0.127	-0.047	36.165	0.001	0.001	0.000	0.000	0.000	0.000
214	A	216	GLN	0	0.014	-0.023	36.449	0.003	0.003	0.000	0.000	0.000	0.000
215	A	217	ALA	0	-0.022	0.016	32.317	0.000	0.000	0.000	0.000	0.000	0.000
216	A	218	LEU	0	-0.036	-0.019	32.869	0.004	0.004	0.000	0.000	0.000	0.000
217	A	219	TYR	0	0.033	0.029	34.338	0.000	0.000	0.000	0.000	0.000	0.000
218	A	220	PRO	0	0.092	0.075	37.642	0.001	0.001	0.000	0.000	0.000	0.000
219	A	221	GLN	0	0.017	0.002	40.491	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	222	GLN	0	0.044	0.013	42.320	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	223	ASN	0	-0.051	-0.025	38.780	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	224	LEU	0	-0.012	-0.020	40.518	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	225	ARG	1	0.822	0.909	37.885	0.057	0.057	0.000	0.000	0.000	0.000
224	A	226	GLN	0	0.035	0.016	41.699	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	227	PRO	0	-0.024	0.002	41.331	0.000	0.000	0.000	0.000	0.000	0.000
226	A	228	ILE	0	0.015	0.015	42.479	0.002	0.002	0.000	0.000	0.000	0.000
227	A	229	ARG	1	0.839	0.935	45.119	0.032	0.032	0.000	0.000	0.000	0.000
228	A	230	ILE	0	-0.007	0.006	44.819	0.001	0.001	0.000	0.000	0.000	0.000
229	A	231	VAL	0	0.022	0.012	48.784	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	232	ILE	0	0.010	0.009	49.829	0.001	0.001	0.000	0.000	0.000	0.000
231	A	233	ASP	-1	-0.846	-0.953	53.538	-0.030	-0.030	0.000	0.000	0.000	0.000
232	A	234	SER	0	0.034	0.027	57.281	0.001	0.001	0.000	0.000	0.000	0.000
233	A	235	GLN	0	0.012	-0.006	58.667	0.001	0.001	0.000	0.000	0.000	0.000
234	A	236	ASN	0	-0.010	0.015	60.300	0.000	0.000	0.000	0.000	0.000	0.000
235	A	237	ARG	1	0.960	0.985	59.735	0.030	0.030	0.000	0.000	0.000	0.000
236	A	238	VAL	0	-0.036	-0.006	57.390	0.001	0.001	0.000	0.000	0.000	0.000
237	A	239	THR	0	0.000	-0.005	60.695	0.001	0.001	0.000	0.000	0.000	0.000
238	A	240	PRO	0	0.021	0.004	60.527	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	241	VAL	0	-0.012	-0.011	61.238	0.000	0.000	0.000	0.000	0.000	0.000
240	A	242	HIS	0	0.057	0.031	58.730	0.000	0.000	0.000	0.000	0.000	0.000
241	A	243	ARG	1	0.940	0.966	55.834	0.025	0.025	0.000	0.000	0.000	0.000
242	A	244	ILE	0	0.002	-0.001	51.308	0.000	0.000	0.000	0.000	0.000	0.000
243	A	245	VAL	0	-0.014	-0.004	53.563	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	246	GLN	0	-0.034	0.001	55.766	0.000	0.000	0.000	0.000	0.000	0.000
245	A	247	GLN	0	-0.082	-0.030	51.409	0.000	0.000	0.000	0.000	0.000	0.000
246	A	248	PRO	0	0.052	0.028	49.133	0.000	0.000	0.000	0.000	0.000	0.000
247	A	249	GLY	0	-0.004	-0.017	47.887	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	250	GLU	-1	-0.885	-0.943	46.334	-0.036	-0.036	0.000	0.000	0.000	0.000
249	A	251	THR	0	-0.053	-0.017	48.856	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	252	TRP	0	-0.028	-0.035	44.260	0.000	0.000	0.000	0.000	0.000	0.000
251	A	253	PHE	0	0.015	-0.012	50.936	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	254	ALA	0	-0.026	-0.009	51.060	0.000	0.000	0.000	0.000	0.000	0.000
253	A	255	ARG	1	0.899	0.938	53.028	0.030	0.030	0.000	0.000	0.000	0.000
254	A	256	THR	0	0.026	0.018	56.045	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	257	GLN	0	-0.018	-0.016	58.421	0.000	0.000	0.000	0.000	0.000	0.000
256	A	258	GLU	-1	-0.940	-0.965	60.160	-0.025	-0.025	0.000	0.000	0.000	0.000
257	A	259	ASP	-1	-0.790	-0.879	60.718	-0.024	-0.024	0.000	0.000	0.000	0.000
258	A	260	SER	0	0.029	0.001	62.464	0.000	0.000	0.000	0.000	0.000	0.000
259	A	261	ARG	1	0.772	0.890	63.258	0.025	0.025	0.000	0.000	0.000	0.000
260	A	262	GLU	-1	-0.903	-0.942	63.409	-0.019	-0.019	0.000	0.000	0.000	0.000
261	A	263	TRP	0	-0.093	-0.059	58.572	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	264	PRO	0	0.015	-0.003	56.769	0.001	0.001	0.000	0.000	0.000	0.000
263	A	265	GLU	-1	-0.877	-0.943	55.602	-0.022	-0.022	0.000	0.000	0.000	0.000
264	A	266	THR	0	-0.058	-0.018	51.883	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	267	VAL	0	-0.016	-0.003	52.020	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	268	ARG	1	0.914	0.972	47.178	0.037	0.037	0.000	0.000	0.000	0.000
267	A	269	THR	0	-0.020	-0.008	53.393	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	270	LEU	0	-0.048	-0.029	48.154	0.000	0.000	0.000	0.000	0.000	0.000
269	A	271	LEU	0	0.034	0.020	52.509	0.000	0.000	0.000	0.000	0.000	0.000
270	A	272	ILE	0	-0.066	-0.036	50.449	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	273	PRO	0	0.026	0.019	52.614	0.001	0.001	0.000	0.000	0.000	0.000
272	A	274	GLU	-1	-0.880	-0.959	54.879	-0.032	-0.032	0.000	0.000	0.000	0.000
273	A	275	HIS	0	-0.014	-0.009	53.576	0.001	0.001	0.000	0.000	0.000	0.000
274	A	276	LYS	1	0.942	0.954	56.359	0.038	0.038	0.000	0.000	0.000	0.000
275	A	277	GLY	0	0.040	0.024	59.262	0.000	0.000	0.000	0.000	0.000	0.000
276	A	278	HIS	0	-0.063	-0.015	56.194	0.000	0.000	0.000	0.000	0.000	0.000
277	A	279	LEU	0	0.057	0.035	51.940	0.000	0.000	0.000	0.000	0.000	0.000
278	A	280	ASP	-1	-0.832	-0.920	50.348	-0.048	-0.048	0.000	0.000	0.000	0.000
279	A	281	LEU	0	0.011	-0.013	48.391	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	282	VAL	0	0.046	0.027	45.148	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	283	VAL	0	0.025	0.005	45.922	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	284	LEU	0	0.016	0.019	47.309	0.000	0.000	0.000	0.000	0.000	0.000
283	A	285	MET	0	-0.011	0.004	42.664	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	286	MET	0	0.000	0.000	42.818	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	287	GLN	0	-0.030	-0.012	43.979	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	288	LEU	0	-0.013	-0.029	43.199	0.001	0.001	0.000	0.000	0.000	0.000
287	A	289	GLY	0	0.040	0.029	39.922	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	290	LYS	1	0.896	0.951	39.947	0.051	0.051	0.000	0.000	0.000	0.000
289	A	291	GLN	0	-0.028	-0.010	42.187	0.003	0.003	0.000	0.000	0.000	0.000
290	A	292	GLN	0	-0.047	-0.035	37.779	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	293	ILE	0	-0.006	0.012	38.193	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	294	ASN	0	0.028	0.006	33.702	-0.003	-0.003	0.000	0.000	0.000	0.000
293	A	295	SER	0	0.000	-0.013	35.342	-0.003	-0.003	0.000	0.000	0.000	0.000
294	A	296	ILE	0	0.005	0.002	37.427	0.004	0.004	0.000	0.000	0.000	0.000
295	A	297	TRP	0	0.022	0.025	39.035	-0.003	-0.003	0.000	0.000	0.000	0.000
296	A	298	VAL	0	-0.018	-0.022	41.759	0.004	0.004	0.000	0.000	0.000	0.000
297	A	299	GLU	-1	-0.802	-0.877	44.976	-0.047	-0.047	0.000	0.000	0.000	0.000
298	A	300	ALA	0	0.007	-0.006	47.764	0.002	0.002	0.000	0.000	0.000	0.000
299	A	301	GLY	0	0.060	0.039	50.747	0.001	0.001	0.000	0.000	0.000	0.000
300	A	302	PRO	0	0.030	0.006	52.446	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	303	THR	0	-0.017	-0.010	52.863	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	304	LEU	0	0.020	0.008	49.215	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	305	ALA	0	0.029	0.019	48.451	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	306	GLY	0	0.013	-0.003	48.321	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	307	ALA	0	-0.012	-0.002	50.043	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	308	LEU	0	0.001	-0.006	45.630	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	309	LEU	0	-0.014	-0.012	44.241	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	310	GLN	0	0.025	-0.006	45.952	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	311	ALA	0	-0.044	-0.007	47.065	0.000	0.000	0.000	0.000	0.000	0.000
310	A	312	GLY	0	-0.009	0.011	43.391	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	313	LEU	0	-0.043	-0.030	41.835	-0.003	-0.003	0.000	0.000	0.000	0.000
312	A	314	VAL	0	-0.030	-0.009	40.444	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	315	ASP	-1	-0.781	-0.873	35.526	-0.092	-0.092	0.000	0.000	0.000	0.000
314	A	316	GLU	-1	-0.821	-0.901	34.193	-0.105	-0.105	0.000	0.000	0.000	0.000
315	A	317	LEU	0	-0.003	0.014	37.650	0.005	0.005	0.000	0.000	0.000	0.000
316	A	318	ILE	0	-0.009	-0.001	37.983	-0.004	-0.004	0.000	0.000	0.000	0.000
317	A	319	VAL	0	-0.007	-0.012	40.571	0.004	0.004	0.000	0.000	0.000	0.000
318	A	320	TYR	0	-0.039	-0.064	40.707	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	321	ILE	0	-0.017	-0.016	44.800	0.002	0.002	0.000	0.000	0.000	0.000
320	A	322	ALA	0	0.039	0.019	47.136	0.000	0.000	0.000	0.000	0.000	0.000
321	A	323	PRO	0	-0.015	-0.011	49.292	0.000	0.000	0.000	0.000	0.000	0.000
322	A	324	LYS	1	0.861	0.932	51.343	0.034	0.034	0.000	0.000	0.000	0.000
323	A	325	LEU	0	0.003	-0.015	54.373	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	326	LEU	0	-0.028	-0.009	56.588	0.001	0.001	0.000	0.000	0.000	0.000
325	A	327	GLY	0	0.093	0.038	58.688	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	328	SER	0	-0.017	-0.021	60.725	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	329	ASP	-1	-0.955	-0.960	60.664	-0.027	-0.027	0.000	0.000	0.000	0.000
328	A	330	ALA	0	0.030	0.005	58.557	0.000	0.000	0.000	0.000	0.000	0.000
329	A	331	ARG	1	0.915	0.931	57.768	0.031	0.031	0.000	0.000	0.000	0.000
330	A	332	GLY	0	0.085	0.081	55.331	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	333	LEU	0	0.017	-0.005	49.367	0.000	0.000	0.000	0.000	0.000	0.000
332	A	334	CYS	0	-0.018	-0.018	48.967	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	335	THR	0	-0.069	-0.010	52.346	0.001	0.001	0.000	0.000	0.000	0.000
334	A	336	LEU	0	-0.015	-0.021	49.030	0.000	0.000	0.000	0.000	0.000	0.000
335	A	337	PRO	0	0.005	0.005	53.319	0.000	0.000	0.000	0.000	0.000	0.000
336	A	338	GLY	0	0.008	0.033	53.165	0.001	0.001	0.000	0.000	0.000	0.000
337	A	346	PRO	0	0.013	0.018	40.150	0.000	0.000	0.000	0.000	0.000	0.000
338	A	347	GLN	0	-0.011	-0.025	40.592	0.003	0.003	0.000	0.000	0.000	0.000
339	A	348	PHE	0	0.006	0.001	38.079	-0.003	-0.003	0.000	0.000	0.000	0.000
340	A	349	LYS	1	0.932	0.973	30.654	0.125	0.125	0.000	0.000	0.000	0.000
341	A	350	PHE	0	0.034	0.014	35.480	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	351	LYS	1	0.892	0.941	27.994	0.139	0.139	0.000	0.000	0.000	0.000
343	A	352	GLU	-1	-0.899	-0.944	31.842	-0.099	-0.099	0.000	0.000	0.000	0.000
344	A	353	ILE	0	-0.007	-0.008	33.254	0.005	0.005	0.000	0.000	0.000	0.000
345	A	354	ARG	1	0.843	0.907	35.339	0.073	0.073	0.000	0.000	0.000	0.000
346	A	355	HIS	0	0.045	0.020	37.719	0.001	0.001	0.000	0.000	0.000	0.000
347	A	356	VAL	0	-0.016	-0.008	39.844	-0.002	-0.002	0.000	0.000	0.000	0.000
348	A	357	GLY	0	-0.006	-0.005	42.311	0.002	0.002	0.000	0.000	0.000	0.000
349	A	358	PRO	0	-0.055	-0.017	45.039	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	359	ASP	-1	-0.784	-0.901	45.494	-0.041	-0.041	0.000	0.000	0.000	0.000
351	A	360	VAL	0	-0.021	-0.001	42.210	-0.002	-0.002	0.000	0.000	0.000	0.000
352	A	361	CYS	0	-0.038	-0.016	39.727	0.001	0.001	0.000	0.000	0.000	0.000
353	A	362	LEU	0	-0.011	-0.017	38.770	-0.004	-0.004	0.000	0.000	0.000	0.000
354	A	363	HIS	0	0.059	0.040	35.117	0.004	0.004	0.000	0.000	0.000	0.000
355	A	364	LEU	0	-0.044	-0.024	36.234	-0.003	-0.003	0.000	0.000	0.000	0.000
356	A	365	VAL	0	0.005	0.005	31.854	0.000	0.000	0.000	0.000	0.000	0.000
357	A	366	GLY	0	0.057	0.034	35.189	0.002	0.002	0.000	0.000	0.000	0.000
358	A	367	ALA	0	-0.032	-0.015	30.443	-0.002	-0.002	0.000	0.000	0.000	0.000

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