FMO DATABASE

FMODB ID: V5M81

Calculation Name: 3V3T-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3V3T

Chain ID: A

ChEMBL ID:

UniProt ID: Q331T7

Base Structure: X-ray

Registration Date: 2023-09-20

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	OptAll
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	306
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4625546.404882
FMO2-HF: Nuclear repulsion	4503317.337051
FMO2-HF: Total energy	-122229.067832
FMO2-MP2: Total energy	-122577.505199

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.
-48.643	-53.873	45.635	-19.199	-21.205	-0.031

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 : 0.027 / q_NPA : 0.070

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	ASN	0	0.031	-0.016	2.004	-6.749	-11.218	16.407	-5.378	-6.560	-0.001
4	A	4	LYS	1	0.851	0.891	2.196	-18.591	-26.286	21.834	-7.423	-6.716	0.047
5	A	5	ILE	0	-0.015	-0.009	3.918	-0.927	-0.606	-0.001	-0.049	-0.272	0.000
6	A	6	VAL	0	-0.004	-0.005	7.309	-0.021	-0.021	0.000	0.000	0.000	0.000
7	A	7	PHE	0	-0.006	-0.005	9.437	-0.088	-0.088	0.000	0.000	0.000	0.000
8	A	8	ALA	0	0.017	-0.004	13.200	0.073	0.073	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.026	-0.002	16.233	-0.042	-0.042	0.000	0.000	0.000	0.000
10	A	10	ILE	0	-0.006	0.002	18.985	0.029	0.029	0.000	0.000	0.000	0.000
11	A	11	GLY	0	-0.016	-0.014	22.575	-0.027	-0.027	0.000	0.000	0.000	0.000
12	A	12	GLN	0	-0.037	-0.048	24.068	-0.014	-0.014	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.021	0.021	24.460	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.050	0.023	20.840	-0.021	-0.021	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.000	-0.008	19.698	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	16	ASN	0	0.034	0.003	19.930	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	17	ILE	0	0.007	0.037	16.568	-0.030	-0.030	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.021	0.012	14.038	-0.047	-0.047	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.779	-0.880	15.695	0.033	0.033	0.000	0.000	0.000	0.000
20	A	20	THR	0	-0.050	-0.037	18.019	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.015	-0.009	10.512	-0.020	-0.020	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.046	-0.035	11.637	-0.050	-0.050	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.006	0.008	14.087	0.030	0.030	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.067	-0.021	13.321	-0.009	-0.009	0.000	0.000	0.000	0.000
25	A	25	CYS	0	-0.078	-0.012	9.053	-0.164	-0.164	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.069	0.036	11.255	0.030	0.030	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.832	-0.928	5.752	-0.656	-0.656	0.000	0.000	0.000	0.000
28	A	28	TYR	0	0.006	0.006	6.074	0.267	0.267	0.000	0.000	0.000	0.000
29	A	29	ASN	0	0.004	0.006	7.373	-0.133	-0.133	0.000	0.000	0.000	0.000
30	A	30	ALA	0	-0.004	-0.012	9.750	-0.184	-0.184	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.009	0.007	13.283	0.045	0.045	0.000	0.000	0.000	0.000
32	A	32	PHE	0	-0.001	0.004	16.112	-0.037	-0.037	0.000	0.000	0.000	0.000
33	A	33	ILE	0	0.022	0.017	19.604	0.009	0.009	0.000	0.000	0.000	0.000
34	A	34	ASN	0	0.047	-0.005	22.593	-0.037	-0.037	0.000	0.000	0.000	0.000
35	A	35	THR	0	0.016	0.016	26.135	0.012	0.012	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.153	-0.117	29.266	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.918	0.935	27.354	-0.176	-0.176	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.972	0.970	28.616	-0.067	-0.067	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.799	-0.859	27.336	0.057	0.057	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.054	-0.019	22.964	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.822	-0.900	24.454	0.162	0.162	0.000	0.000	0.000	0.000
42	A	42	SER	0	-0.042	-0.012	26.947	-0.010	-0.010	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.072	-0.012	20.857	-0.019	-0.019	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.829	0.899	20.426	0.056	0.056	0.000	0.000	0.000	0.000
45	A	45	HIS	0	-0.015	-0.010	16.551	-0.030	-0.030	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.016	0.012	16.655	0.050	0.050	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.834	0.910	10.765	-0.672	-0.672	0.000	0.000	0.000	0.000
48	A	48	HIS	0	0.047	0.030	15.133	-0.022	-0.022	0.000	0.000	0.000	0.000
49	A	49	THR	0	-0.032	-0.019	18.415	-0.035	-0.035	0.000	0.000	0.000	0.000
50	A	50	TYR	0	0.018	-0.006	21.271	0.015	0.015	0.000	0.000	0.000	0.000
51	A	51	HIS	0	-0.041	-0.024	23.704	-0.014	-0.014	0.000	0.000	0.000	0.000
52	A	52	ILE	0	0.020	0.000	26.215	0.007	0.007	0.000	0.000	0.000	0.000
53	A	53	PRO	0	0.013	-0.001	28.971	-0.017	-0.017	0.000	0.000	0.000	0.000
54	A	54	TYR	0	-0.016	-0.008	32.519	-0.012	-0.012	0.000	0.000	0.000	0.000
55	A	55	ALA	0	0.048	0.031	33.341	0.000	0.000	0.000	0.000	0.000	0.000
56	A	56	GLH	0	-0.046	-0.020	31.871	-0.013	-0.013	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.013	0.001	33.170	0.005	0.005	0.000	0.000	0.000	0.000
58	A	58	CYS	0	-0.045	0.000	29.387	-0.011	-0.011	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.072	0.053	30.700	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.877	0.928	31.637	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.774	-0.903	33.916	0.050	0.050	0.000	0.000	0.000	0.000
62	A	62	ARG	1	0.834	0.895	29.032	-0.050	-0.050	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.876	0.940	32.950	-0.033	-0.033	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.946	0.972	35.868	-0.051	-0.051	0.000	0.000	0.000	0.000
65	A	65	ALA	0	-0.014	0.005	30.589	0.008	0.008	0.000	0.000	0.000	0.000
66	A	66	VAL	0	0.043	0.026	30.738	0.013	0.013	0.000	0.000	0.000	0.000
67	A	67	GLY	0	-0.034	-0.016	32.442	0.010	0.010	0.000	0.000	0.000	0.000
68	A	68	TYR	0	-0.021	-0.022	33.513	0.001	0.001	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.050	0.025	29.017	0.011	0.011	0.000	0.000	0.000	0.000
70	A	70	GLN	0	-0.015	-0.008	30.108	0.016	0.016	0.000	0.000	0.000	0.000
71	A	71	THR	0	-0.011	-0.008	31.122	0.009	0.009	0.000	0.000	0.000	0.000
72	A	72	TYR	0	-0.031	-0.013	28.299	0.013	0.013	0.000	0.000	0.000	0.000
73	A	73	TYR	0	0.056	0.031	26.344	0.022	0.022	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.998	0.982	24.997	-0.269	-0.269	0.000	0.000	0.000	0.000
75	A	75	GLN	0	0.011	0.023	24.932	0.035	0.035	0.000	0.000	0.000	0.000
76	A	76	ILE	0	0.023	0.012	21.673	0.033	0.033	0.000	0.000	0.000	0.000
77	A	77	ILE	0	0.020	0.003	20.522	0.041	0.041	0.000	0.000	0.000	0.000
78	A	78	ALA	0	-0.012	-0.006	19.902	0.063	0.063	0.000	0.000	0.000	0.000
79	A	79	GLN	0	-0.020	-0.009	20.405	0.053	0.053	0.000	0.000	0.000	0.000
80	A	80	ILE	0	0.004	0.001	14.956	0.049	0.049	0.000	0.000	0.000	0.000
81	A	81	MET	0	-0.015	-0.004	15.519	0.164	0.164	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.871	-0.906	16.860	0.671	0.671	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.797	0.882	15.389	-0.517	-0.517	0.000	0.000	0.000	0.000
84	A	84	PHE	0	0.013	-0.006	11.083	0.095	0.095	0.000	0.000	0.000	0.000
85	A	85	SER	0	0.022	0.014	12.053	0.157	0.157	0.000	0.000	0.000	0.000
86	A	86	SER	0	-0.052	-0.016	9.473	-0.124	-0.124	0.000	0.000	0.000	0.000
87	A	87	CYS	0	-0.051	0.008	8.109	0.717	0.717	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.827	-0.896	8.308	1.761	1.761	0.000	0.000	0.000	0.000
89	A	89	ILE	0	-0.026	-0.007	5.222	-0.313	-0.313	0.000	0.000	0.000	0.000
90	A	90	VAL	0	-0.002	0.010	9.017	-0.013	-0.013	0.000	0.000	0.000	0.000
91	A	91	ILE	0	-0.003	-0.003	8.559	-0.118	-0.118	0.000	0.000	0.000	0.000
92	A	92	PHE	0	0.039	0.015	12.848	0.004	0.004	0.000	0.000	0.000	0.000
93	A	93	VAL	0	-0.021	-0.008	15.359	-0.058	-0.058	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.009	0.000	18.017	0.029	0.029	0.000	0.000	0.000	0.000
95	A	95	THR	0	0.049	0.029	21.716	-0.020	-0.020	0.000	0.000	0.000	0.000
96	A	96	MET	0	-0.037	-0.002	23.583	0.013	0.013	0.000	0.000	0.000	0.000
97	A	97	ALA	0	0.054	0.032	25.937	0.009	0.009	0.000	0.000	0.000	0.000
98	A	98	GLY	0	0.005	0.009	27.993	0.004	0.004	0.000	0.000	0.000	0.000
99	A	99	GLY	0	-0.007	-0.013	28.676	0.008	0.008	0.000	0.000	0.000	0.000
100	A	100	ALA	0	0.006	-0.013	27.608	0.007	0.007	0.000	0.000	0.000	0.000
101	A	101	GLY	0	0.060	0.027	24.632	0.013	0.013	0.000	0.000	0.000	0.000
102	A	102	SER	0	-0.001	0.004	24.986	0.009	0.009	0.000	0.000	0.000	0.000
103	A	103	GLY	0	-0.008	-0.002	27.609	0.002	0.002	0.000	0.000	0.000	0.000
104	A	104	ILE	0	-0.005	-0.013	25.200	0.009	0.009	0.000	0.000	0.000	0.000
105	A	105	THR	0	-0.009	-0.025	20.834	0.026	0.026	0.000	0.000	0.000	0.000
106	A	106	PRO	0	0.005	0.013	22.801	0.021	0.021	0.000	0.000	0.000	0.000
107	A	107	PRO	0	-0.017	-0.004	24.252	0.016	0.016	0.000	0.000	0.000	0.000
108	A	108	ILE	0	-0.010	0.002	21.234	0.020	0.020	0.000	0.000	0.000	0.000
109	A	109	LEU	0	0.014	0.021	17.680	0.037	0.037	0.000	0.000	0.000	0.000
110	A	110	GLY	0	0.050	0.020	20.461	0.024	0.024	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.041	-0.026	23.021	0.016	0.016	0.000	0.000	0.000	0.000
112	A	112	ALA	0	-0.012	-0.018	18.959	0.023	0.023	0.000	0.000	0.000	0.000
113	A	113	LYS	1	0.841	0.921	18.632	-0.157	-0.157	0.000	0.000	0.000	0.000
114	A	114	GLN	0	-0.035	-0.029	19.758	0.001	0.001	0.000	0.000	0.000	0.000
115	A	115	MET	0	-0.063	-0.022	22.167	-0.012	-0.012	0.000	0.000	0.000	0.000
116	A	116	TYR	0	-0.015	-0.007	17.602	0.021	0.021	0.000	0.000	0.000	0.000
117	A	117	PRO	0	0.037	0.012	17.474	0.053	0.053	0.000	0.000	0.000	0.000
118	A	118	ASN	0	-0.031	-0.012	16.587	-0.065	-0.065	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.776	0.881	12.173	-1.453	-1.453	0.000	0.000	0.000	0.000
120	A	120	HIS	0	-0.005	0.003	9.208	-0.083	-0.083	0.000	0.000	0.000	0.000
121	A	121	PHE	0	0.000	-0.006	12.263	0.070	0.070	0.000	0.000	0.000	0.000
122	A	122	GLY	0	0.033	0.021	13.105	-0.068	-0.068	0.000	0.000	0.000	0.000
123	A	123	PHE	0	-0.048	-0.027	14.037	0.042	0.042	0.000	0.000	0.000	0.000
124	A	124	VAL	0	0.013	0.017	14.067	-0.055	-0.055	0.000	0.000	0.000	0.000
125	A	125	GLY	0	0.018	0.007	16.831	0.038	0.038	0.000	0.000	0.000	0.000
126	A	126	VAL	0	-0.009	-0.010	20.618	-0.027	-0.027	0.000	0.000	0.000	0.000
127	A	127	LEU	0	0.033	0.004	23.131	0.024	0.024	0.000	0.000	0.000	0.000
128	A	128	PRO	0	-0.018	-0.018	26.492	-0.009	-0.009	0.000	0.000	0.000	0.000
129	A	129	LYS	1	0.848	0.921	29.704	0.095	0.095	0.000	0.000	0.000	0.000
130	A	130	ALA	0	0.020	-0.010	31.855	0.009	0.009	0.000	0.000	0.000	0.000
131	A	131	THR	0	-0.028	-0.033	35.014	0.002	0.002	0.000	0.000	0.000	0.000
132	A	132	GLU	-1	-0.891	-0.921	32.482	-0.041	-0.041	0.000	0.000	0.000	0.000
133	A	133	ASP	-1	-0.802	-0.888	35.756	-0.019	-0.019	0.000	0.000	0.000	0.000
134	A	134	ILE	0	-0.002	0.001	36.611	0.001	0.001	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.907	-0.958	37.007	0.016	0.016	0.000	0.000	0.000	0.000
136	A	136	GLU	-1	-0.834	-0.895	32.811	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	137	HIS	0	0.057	0.019	32.124	0.001	0.001	0.000	0.000	0.000	0.000
138	A	138	MET	0	-0.009	-0.004	32.922	0.001	0.001	0.000	0.000	0.000	0.000
139	A	139	ASN	0	-0.066	-0.040	30.777	0.012	0.012	0.000	0.000	0.000	0.000
140	A	140	ALA	0	0.039	0.033	28.539	0.007	0.007	0.000	0.000	0.000	0.000
141	A	141	ILE	0	0.008	0.007	28.585	0.001	0.001	0.000	0.000	0.000	0.000
142	A	142	ALA	0	-0.029	-0.016	30.355	0.005	0.005	0.000	0.000	0.000	0.000
143	A	143	CYS	0	-0.058	-0.009	25.305	0.007	0.007	0.000	0.000	0.000	0.000
144	A	144	TRP	0	0.075	0.028	22.182	0.010	0.010	0.000	0.000	0.000	0.000
145	A	145	ASN	0	0.021	-0.001	26.424	0.003	0.003	0.000	0.000	0.000	0.000
146	A	146	ASP	-1	-0.787	-0.872	28.013	0.075	0.075	0.000	0.000	0.000	0.000
147	A	147	ILE	0	0.006	0.014	21.529	0.019	0.019	0.000	0.000	0.000	0.000
148	A	148	MET	0	-0.067	0.018	22.886	0.009	0.009	0.000	0.000	0.000	0.000
149	A	149	ARG	1	0.930	0.952	25.586	-0.052	-0.052	0.000	0.000	0.000	0.000
150	A	150	SER	0	-0.043	-0.022	24.409	0.014	0.014	0.000	0.000	0.000	0.000
151	A	151	THR	0	-0.070	-0.060	20.479	0.022	0.022	0.000	0.000	0.000	0.000
152	A	152	ASN	0	0.014	0.021	22.321	-0.026	-0.026	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.818	-0.911	24.342	0.005	0.005	0.000	0.000	0.000	0.000
154	A	154	GLY	0	0.031	0.002	21.142	-0.023	-0.023	0.000	0.000	0.000	0.000
155	A	155	LYS	1	0.824	0.902	19.598	0.015	0.015	0.000	0.000	0.000	0.000
156	A	156	ASP	-1	-0.810	-0.902	19.457	0.156	0.156	0.000	0.000	0.000	0.000
157	A	157	ILE	0	-0.049	-0.016	15.818	0.056	0.056	0.000	0.000	0.000	0.000
158	A	158	SER	0	0.041	0.036	11.371	-0.025	-0.025	0.000	0.000	0.000	0.000
159	A	159	ILE	0	-0.052	-0.024	14.457	0.033	0.033	0.000	0.000	0.000	0.000
160	A	160	TYR	0	0.049	0.020	9.771	-0.113	-0.113	0.000	0.000	0.000	0.000
161	A	161	LEU	0	-0.005	-0.002	16.108	0.020	0.020	0.000	0.000	0.000	0.000
162	A	162	LEU	0	-0.002	0.001	17.665	-0.028	-0.028	0.000	0.000	0.000	0.000
163	A	163	ASP	-1	-0.784	-0.889	21.377	-0.096	-0.096	0.000	0.000	0.000	0.000
164	A	164	ASN	0	0.004	-0.019	25.080	-0.026	-0.026	0.000	0.000	0.000	0.000
165	A	165	ASN	0	-0.049	-0.023	27.137	0.009	0.009	0.000	0.000	0.000	0.000
166	A	166	LYS	1	0.815	0.930	25.255	0.203	0.203	0.000	0.000	0.000	0.000
167	A	167	ARG	1	0.766	0.849	23.388	0.239	0.239	0.000	0.000	0.000	0.000
168	A	168	GLU	-1	-0.785	-0.868	28.128	-0.092	-0.092	0.000	0.000	0.000	0.000
169	A	169	LYS	1	0.840	0.904	28.388	0.122	0.122	0.000	0.000	0.000	0.000
170	A	170	GLU	-1	-0.790	-0.896	25.774	-0.076	-0.076	0.000	0.000	0.000	0.000
171	A	171	SER	0	-0.062	-0.048	24.253	-0.008	-0.008	0.000	0.000	0.000	0.000
172	A	172	ASP	-1	-0.838	-0.912	23.324	-0.178	-0.178	0.000	0.000	0.000	0.000
173	A	173	ILE	0	0.051	0.035	21.106	-0.034	-0.034	0.000	0.000	0.000	0.000
174	A	174	ASN	0	-0.008	-0.007	19.737	-0.037	-0.037	0.000	0.000	0.000	0.000
175	A	175	LYS	1	0.874	0.920	18.366	0.142	0.142	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.793	-0.856	18.001	-0.376	-0.376	0.000	0.000	0.000	0.000
177	A	177	PHE	0	0.048	0.012	12.972	-0.074	-0.074	0.000	0.000	0.000	0.000
178	A	178	ALA	0	-0.021	-0.004	14.011	-0.086	-0.086	0.000	0.000	0.000	0.000
179	A	179	THR	0	-0.042	-0.033	13.012	-0.110	-0.110	0.000	0.000	0.000	0.000
180	A	180	LEU	0	0.012	0.006	13.144	-0.127	-0.127	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.014	0.001	7.492	-0.159	-0.159	0.000	0.000	0.000	0.000
182	A	182	ASN	0	0.061	0.017	8.676	-0.398	-0.398	0.000	0.000	0.000	0.000
183	A	183	ASP	-1	-0.738	-0.823	8.665	-1.108	-1.108	0.000	0.000	0.000	0.000
184	A	184	PHE	0	0.007	-0.018	7.756	-0.229	-0.229	0.000	0.000	0.000	0.000
185	A	185	MET	0	-0.081	-0.035	4.437	-1.118	-0.830	0.006	-0.080	-0.214	0.000
186	A	186	ASN	0	-0.012	-0.016	4.816	-1.026	-0.924	-0.001	-0.002	-0.098	0.000
187	A	187	MET	0	-0.057	-0.015	7.584	0.215	0.215	0.000	0.000	0.000	0.000
188	A	188	SER	0	0.027	0.021	5.022	0.492	0.492	0.000	0.000	0.000	0.000
189	A	189	GLU	-1	-0.852	-0.885	8.109	-1.572	-1.572	0.000	0.000	0.000	0.000
190	A	190	SER	0	-0.045	-0.019	10.042	0.170	0.170	0.000	0.000	0.000	0.000
191	A	191	HIS	0	0.004	0.007	11.668	0.125	0.125	0.000	0.000	0.000	0.000
192	A	192	ALA	0	-0.021	0.004	15.289	-0.032	-0.032	0.000	0.000	0.000	0.000
193	A	193	GLU	-1	-0.918	-0.967	18.343	-0.536	-0.536	0.000	0.000	0.000	0.000
194	A	194	GLY	0	-0.002	-0.003	16.513	-0.046	-0.046	0.000	0.000	0.000	0.000
195	A	195	VAL	0	-0.026	-0.015	10.382	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	196	VAL	0	-0.022	0.004	9.120	0.129	0.129	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.817	-0.920	8.217	-2.514	-2.514	0.000	0.000	0.000	0.000
198	A	198	GLU	-1	-0.803	-0.913	2.012	-16.885	-11.174	7.386	-6.164	-6.933	-0.077
199	A	199	ASP	-1	-0.842	-0.915	4.293	-0.019	0.080	-0.001	-0.021	-0.077	0.000
200	A	200	GLU	-1	-0.840	-0.929	6.766	-0.722	-0.722	0.000	0.000	0.000	0.000
201	A	201	ILE	0	0.010	-0.001	3.759	0.136	0.287	0.001	-0.027	-0.124	0.000
202	A	202	SER	0	-0.024	-0.007	4.499	0.464	0.540	-0.001	-0.008	-0.067	0.000
203	A	203	LYS	1	0.816	0.909	5.434	0.667	0.667	0.000	0.000	0.000	0.000
204	A	204	LEU	0	-0.023	0.000	8.234	0.135	0.135	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.028	-0.017	3.589	-0.011	0.175	0.005	-0.047	-0.144	0.000
206	A	206	THR	0	-0.041	-0.061	7.736	0.175	0.175	0.000	0.000	0.000	0.000
207	A	207	MET	0	-0.056	0.027	9.953	0.097	0.097	0.000	0.000	0.000	0.000
208	A	208	LYS	1	0.827	0.899	12.873	-0.196	-0.196	0.000	0.000	0.000	0.000
209	A	209	LYS	1	0.852	0.925	15.827	0.084	0.084	0.000	0.000	0.000	0.000
210	A	210	SER	0	-0.008	-0.023	16.629	0.005	0.005	0.000	0.000	0.000	0.000
211	A	211	ASN	0	-0.030	-0.013	11.317	0.032	0.032	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.018	-0.007	15.251	0.023	0.023	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.053	-0.013	11.493	-0.046	-0.046	0.000	0.000	0.000	0.000
214	A	214	LEU	0	0.014	0.006	15.332	0.064	0.064	0.000	0.000	0.000	0.000
215	A	215	GLH	0	-0.035	-0.067	15.135	-0.059	-0.059	0.000	0.000	0.000	0.000
216	A	216	PHE	0	0.027	0.024	19.340	0.047	0.047	0.000	0.000	0.000	0.000
217	A	217	ASP	-1	-0.753	-0.864	22.342	-0.365	-0.365	0.000	0.000	0.000	0.000
218	A	218	ASP	-1	-0.840	-0.904	23.956	-0.383	-0.383	0.000	0.000	0.000	0.000
219	A	219	LYS	1	0.755	0.855	25.576	0.347	0.347	0.000	0.000	0.000	0.000
220	A	220	GLU	-1	-0.906	-0.954	28.965	-0.246	-0.246	0.000	0.000	0.000	0.000
221	A	221	ASP	-1	-0.806	-0.905	29.466	-0.267	-0.267	0.000	0.000	0.000	0.000
222	A	222	ILE	0	0.017	0.003	23.381	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	223	GLN	0	-0.026	-0.020	26.455	-0.007	-0.007	0.000	0.000	0.000	0.000
224	A	224	VAL	0	0.005	0.002	28.579	0.003	0.003	0.000	0.000	0.000	0.000
225	A	225	ALA	0	0.016	0.017	26.206	0.001	0.001	0.000	0.000	0.000	0.000
226	A	226	LEU	0	-0.039	-0.021	21.419	-0.014	-0.014	0.000	0.000	0.000	0.000
227	A	227	ALA	0	0.007	0.009	25.095	0.003	0.003	0.000	0.000	0.000	0.000
228	A	228	LYS	1	0.803	0.888	27.496	0.267	0.267	0.000	0.000	0.000	0.000
229	A	229	SER	0	-0.023	-0.028	21.987	0.004	0.004	0.000	0.000	0.000	0.000
230	A	230	LEU	0	-0.010	-0.012	22.777	0.000	0.000	0.000	0.000	0.000	0.000
231	A	231	LYS	1	0.811	0.885	24.717	0.178	0.178	0.000	0.000	0.000	0.000
232	A	232	GLU	-1	-0.804	-0.885	26.042	-0.237	-0.237	0.000	0.000	0.000	0.000
233	A	233	SER	0	0.017	0.039	20.595	0.000	0.000	0.000	0.000	0.000	0.000
234	A	234	ILE	0	0.013	0.011	18.202	0.032	0.032	0.000	0.000	0.000	0.000
235	A	235	PHE	0	-0.014	-0.013	14.931	0.016	0.016	0.000	0.000	0.000	0.000
236	A	236	ALA	0	-0.013	-0.003	21.102	0.013	0.013	0.000	0.000	0.000	0.000
237	A	237	GLU	-1	-0.781	-0.867	23.215	-0.180	-0.180	0.000	0.000	0.000	0.000
238	A	238	TYR	0	-0.034	-0.039	21.817	0.015	0.015	0.000	0.000	0.000	0.000
239	A	239	THR	0	0.012	0.006	25.649	-0.005	-0.005	0.000	0.000	0.000	0.000
240	A	240	THR	0	0.005	0.001	25.063	0.006	0.006	0.000	0.000	0.000	0.000
241	A	241	ASN	0	0.029	0.020	25.141	-0.005	-0.005	0.000	0.000	0.000	0.000
242	A	242	THR	0	0.011	0.005	23.914	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	243	CYS	0	-0.077	-0.020	18.513	-0.009	-0.009	0.000	0.000	0.000	0.000
244	A	244	GLU	-1	-0.833	-0.888	16.876	-0.123	-0.123	0.000	0.000	0.000	0.000
245	A	245	PHE	0	-0.019	-0.029	12.706	0.021	0.021	0.000	0.000	0.000	0.000
246	A	246	MET	0	0.024	0.029	15.089	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	247	GLY	0	0.027	0.024	12.286	-0.026	-0.026	0.000	0.000	0.000	0.000
248	A	248	ILE	0	-0.021	-0.016	13.326	0.059	0.059	0.000	0.000	0.000	0.000
249	A	249	SER	0	0.052	0.032	13.466	-0.018	-0.018	0.000	0.000	0.000	0.000
250	A	250	THR	0	-0.028	-0.031	15.537	0.028	0.028	0.000	0.000	0.000	0.000
251	A	251	THR	0	0.018	0.003	18.650	-0.010	-0.010	0.000	0.000	0.000	0.000
252	A	252	ARG	1	0.885	0.936	20.594	0.404	0.404	0.000	0.000	0.000	0.000
253	A	253	VAL	0	0.036	0.029	22.314	-0.034	-0.034	0.000	0.000	0.000	0.000
254	A	254	VAL	0	-0.017	-0.003	21.925	0.026	0.026	0.000	0.000	0.000	0.000
255	A	255	ASP	-1	-0.760	-0.885	24.231	-0.324	-0.324	0.000	0.000	0.000	0.000
256	A	256	VAL	0	-0.031	-0.036	21.232	-0.032	-0.032	0.000	0.000	0.000	0.000
257	A	257	GLU	-1	-0.772	-0.878	23.715	-0.297	-0.297	0.000	0.000	0.000	0.000
258	A	258	ALA	0	0.016	0.006	26.483	0.011	0.011	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.010	-0.005	20.387	0.002	0.002	0.000	0.000	0.000	0.000
260	A	260	LYS	1	0.787	0.881	22.206	0.328	0.328	0.000	0.000	0.000	0.000
261	A	261	SER	0	-0.051	-0.020	23.927	0.021	0.021	0.000	0.000	0.000	0.000
262	A	262	ILE	0	-0.030	0.005	25.597	0.017	0.017	0.000	0.000	0.000	0.000
263	A	263	VAL	0	-0.013	-0.004	19.675	0.008	0.008	0.000	0.000	0.000	0.000
264	A	264	GLY	0	0.016	0.023	22.619	0.010	0.010	0.000	0.000	0.000	0.000
265	A	265	TYR	0	0.021	-0.009	22.231	-0.034	-0.034	0.000	0.000	0.000	0.000
266	A	266	PRO	0	-0.040	-0.004	18.799	0.018	0.018	0.000	0.000	0.000	0.000
267	A	267	ARG	1	0.876	0.913	19.533	0.142	0.142	0.000	0.000	0.000	0.000
268	A	268	ARG	1	0.867	0.936	15.162	0.330	0.330	0.000	0.000	0.000	0.000
269	A	269	THR	0	-0.007	-0.010	16.850	0.008	0.008	0.000	0.000	0.000	0.000
270	A	270	PHE	0	0.010	0.012	11.885	0.051	0.051	0.000	0.000	0.000	0.000
271	A	271	LYS	1	0.860	0.922	14.575	0.539	0.539	0.000	0.000	0.000	0.000
272	A	272	GLY	0	0.027	0.029	14.380	-0.010	-0.010	0.000	0.000	0.000	0.000
273	A	273	TYR	0	-0.076	-0.037	15.360	0.113	0.113	0.000	0.000	0.000	0.000
274	A	274	ASN	0	0.027	0.000	14.093	-0.102	-0.102	0.000	0.000	0.000	0.000
275	A	275	SER	0	0.032	0.008	15.985	0.091	0.091	0.000	0.000	0.000	0.000
276	A	276	LYS	1	0.798	0.882	13.243	1.168	1.168	0.000	0.000	0.000	0.000
277	A	277	LYS	1	0.828	0.891	15.171	0.803	0.803	0.000	0.000	0.000	0.000
278	A	278	ASN	0	-0.009	0.018	17.688	-0.070	-0.070	0.000	0.000	0.000	0.000
279	A	279	ILE	0	-0.005	-0.004	12.246	0.046	0.046	0.000	0.000	0.000	0.000
280	A	280	VAL	0	0.001	-0.001	15.907	-0.027	-0.027	0.000	0.000	0.000	0.000
281	A	281	VAL	0	0.005	-0.001	10.700	0.025	0.025	0.000	0.000	0.000	0.000
282	A	282	ALA	0	0.037	0.035	13.942	-0.011	-0.011	0.000	0.000	0.000	0.000
283	A	283	THR	0	-0.004	-0.027	11.486	0.011	0.011	0.000	0.000	0.000	0.000
284	A	284	GLY	0	0.120	0.042	14.898	0.023	0.023	0.000	0.000	0.000	0.000
285	A	285	ILE	0	-0.014	0.001	17.310	0.020	0.020	0.000	0.000	0.000	0.000
286	A	286	GLU	-1	-0.845	-0.927	20.143	-0.044	-0.044	0.000	0.000	0.000	0.000
287	A	287	PRO	0	-0.014	-0.004	21.229	-0.011	-0.011	0.000	0.000	0.000	0.000
288	A	288	GLN	0	0.026	0.028	20.651	0.028	0.028	0.000	0.000	0.000	0.000
289	A	289	LYS	1	0.806	0.867	25.175	0.023	0.023	0.000	0.000	0.000	0.000
290	A	290	THR	0	0.045	0.019	28.043	0.008	0.008	0.000	0.000	0.000	0.000
291	A	291	THR	0	0.009	-0.009	27.266	0.008	0.008	0.000	0.000	0.000	0.000
292	A	292	VAL	0	-0.019	-0.002	26.104	0.004	0.004	0.000	0.000	0.000	0.000
293	A	293	GLN	0	-0.025	-0.027	29.068	0.005	0.005	0.000	0.000	0.000	0.000
294	A	294	MET	0	0.061	0.040	32.390	0.002	0.002	0.000	0.000	0.000	0.000
295	A	295	MET	0	-0.012	-0.001	29.081	0.002	0.002	0.000	0.000	0.000	0.000
296	A	296	ASN	0	-0.067	-0.042	33.967	0.011	0.011	0.000	0.000	0.000	0.000
297	A	297	GLU	-1	-0.858	-0.915	36.838	-0.052	-0.052	0.000	0.000	0.000	0.000
298	A	298	ILE	0	-0.021	-0.008	35.594	0.001	0.001	0.000	0.000	0.000	0.000
299	A	299	ILE	0	-0.038	-0.021	35.517	0.004	0.004	0.000	0.000	0.000	0.000
300	A	300	GLU	-1	-0.927	-0.964	39.432	-0.019	-0.019	0.000	0.000	0.000	0.000
301	A	301	ASP	-1	-0.800	-0.887	42.064	-0.031	-0.031	0.000	0.000	0.000	0.000
302	A	302	LYS	1	0.801	0.867	38.826	0.032	0.032	0.000	0.000	0.000	0.000
303	A	303	MET	0	-0.070	-0.045	41.428	0.004	0.004	0.000	0.000	0.000	0.000
304	A	304	LYS	1	0.797	0.894	45.129	0.032	0.032	0.000	0.000	0.000	0.000
305	A	305	GLN	0	-0.043	-0.014	44.961	0.001	0.001	0.000	0.000	0.000	0.000
306	A	306	ARG	1	0.892	0.968	45.040	0.004	0.004	0.000	0.000	0.000	0.000

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