FMO DATABASE

FMODB ID: 3937L

Calculation Name: 3PG5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3PG5

Chain ID: A

ChEMBL ID:

UniProt ID: Q6NEG6

Base Structure: X-ray

Registration Date: 2023-06-21

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	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	302
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4507014.733919
FMO2-HF: Nuclear repulsion	4388325.321598
FMO2-HF: Total energy	-118689.412321
FMO2-MP2: Total energy	-119036.908898

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.
-26.565	-14.764	22.609	-9.445	-24.962	-0.113

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 : -0.031 / q_NPA : 0.023

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	THR	0	0.031	-0.011	2.568	0.159	2.022	2.801	-0.900	-3.764	-0.008
4	A	4	ILE	0	-0.033	-0.005	5.004	-0.587	-0.523	0.000	-0.028	-0.035	0.000
5	A	5	SER	0	0.020	-0.008	8.607	-0.190	-0.190	0.000	0.000	0.000	0.000
6	A	6	PHE	0	0.031	0.001	11.427	0.017	0.017	0.000	0.000	0.000	0.000
7	A	7	PHE	0	0.055	0.034	15.212	-0.062	-0.062	0.000	0.000	0.000	0.000
8	A	8	ASN	0	0.015	-0.025	17.180	-0.001	-0.001	0.000	0.000	0.000	0.000
9	A	9	ASN	0	0.037	0.011	20.983	-0.027	-0.027	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.886	0.957	23.668	-0.123	-0.123	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.032	0.024	22.903	-0.015	-0.015	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.002	-0.007	23.414	0.000	0.000	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.091	0.041	23.068	0.019	0.019	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.007	0.014	23.052	0.017	0.017	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.765	0.879	16.892	-0.211	-0.211	0.000	0.000	0.000	0.000
16	A	16	THR	0	0.055	0.024	17.973	0.039	0.039	0.000	0.000	0.000	0.000
17	A	17	THR	0	-0.016	-0.005	18.562	0.025	0.025	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.054	-0.012	17.904	0.020	0.020	0.000	0.000	0.000	0.000
19	A	19	SER	0	0.007	-0.008	14.208	0.078	0.078	0.000	0.000	0.000	0.000
20	A	20	THR	0	0.035	0.003	14.560	0.082	0.082	0.000	0.000	0.000	0.000
21	A	21	ASN	0	-0.018	-0.026	15.852	0.006	0.006	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.030	-0.011	13.118	0.015	0.015	0.000	0.000	0.000	0.000
23	A	23	ALA	0	0.017	0.015	11.628	0.098	0.098	0.000	0.000	0.000	0.000
24	A	24	HIS	0	0.060	0.042	12.558	0.015	0.015	0.000	0.000	0.000	0.000
25	A	25	TYR	0	-0.058	-0.048	14.780	-0.019	-0.019	0.000	0.000	0.000	0.000
26	A	26	PHE	0	0.010	-0.019	8.780	0.008	0.008	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.015	0.028	10.981	0.046	0.046	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.031	-0.019	12.103	-0.066	-0.066	0.000	0.000	0.000	0.000
29	A	29	GLN	0	-0.061	-0.009	12.208	-0.128	-0.128	0.000	0.000	0.000	0.000
30	A	30	GLY	0	-0.019	0.004	12.034	0.088	0.088	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.876	0.946	6.549	-1.543	-1.543	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.806	0.886	5.926	1.627	1.627	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.025	-0.013	5.701	0.066	0.066	0.000	0.000	0.000	0.000
34	A	34	LEU	0	0.004	0.017	6.024	-0.419	-0.419	0.000	0.000	0.000	0.000
35	A	35	TYR	0	-0.038	-0.040	7.759	0.478	0.478	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.033	0.004	7.824	-0.184	-0.184	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.782	-0.864	10.675	0.113	0.113	0.000	0.000	0.000	0.000
38	A	38	CYS	0	-0.048	-0.021	11.976	-0.091	-0.091	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.797	-0.896	14.725	0.041	0.041	0.000	0.000	0.000	0.000
40	A	40	PRO	0	0.002	-0.002	18.244	-0.009	-0.009	0.000	0.000	0.000	0.000
41	A	41	GLN	0	-0.081	-0.048	21.106	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	42	CYS	0	-0.040	0.005	19.501	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	43	ASN	0	-0.031	-0.034	20.322	0.009	0.009	0.000	0.000	0.000	0.000
44	A	44	ALA	0	-0.010	-0.004	16.368	0.016	0.016	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.025	-0.019	17.833	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	46	GLN	0	-0.036	-0.006	18.924	-0.008	-0.008	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.060	-0.017	20.294	0.009	0.009	0.000	0.000	0.000	0.000
48	A	48	MET	0	-0.061	-0.030	13.830	0.016	0.016	0.000	0.000	0.000	0.000
49	A	49	LEU	0	0.011	0.039	18.157	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	50	THR	0	0.007	-0.012	21.095	0.007	0.007	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.918	-0.961	24.714	-0.015	-0.015	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.932	-0.951	27.000	-0.087	-0.087	0.000	0.000	0.000	0.000
53	A	53	GLN	0	0.080	0.035	20.360	0.008	0.008	0.000	0.000	0.000	0.000
54	A	54	THR	0	-0.046	-0.026	23.744	-0.015	-0.015	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.932	-0.971	24.712	-0.070	-0.070	0.000	0.000	0.000	0.000
56	A	56	SER	0	-0.011	-0.003	24.714	-0.016	-0.016	0.000	0.000	0.000	0.000
57	A	57	ILE	0	-0.046	-0.026	20.233	-0.022	-0.022	0.000	0.000	0.000	0.000
58	A	58	TYR	0	-0.030	-0.050	20.641	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	59	LEU	0	0.033	0.045	26.595	0.008	0.008	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.804	-0.921	26.442	-0.149	-0.149	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.008	0.011	29.531	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.095	-0.044	30.879	0.012	0.012	0.000	0.000	0.000	0.000
63	A	63	ASN	0	-0.080	-0.062	33.043	0.008	0.008	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.874	-0.924	34.423	-0.110	-0.110	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.907	-0.979	34.267	-0.115	-0.115	0.000	0.000	0.000	0.000
66	A	66	VAL	0	-0.048	-0.004	31.877	-0.009	-0.009	0.000	0.000	0.000	0.000
67	A	67	ALA	0	-0.010	-0.008	30.576	-0.015	-0.015	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.830	-0.913	26.783	-0.156	-0.156	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.932	0.968	26.536	0.174	0.174	0.000	0.000	0.000	0.000
70	A	70	ASN	0	-0.046	-0.017	25.211	-0.024	-0.024	0.000	0.000	0.000	0.000
71	A	71	SER	0	0.061	0.025	23.140	-0.027	-0.027	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.059	-0.015	21.289	-0.018	-0.018	0.000	0.000	0.000	0.000
73	A	73	ALA	0	-0.022	-0.017	19.671	-0.034	-0.034	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.740	0.885	18.485	0.130	0.130	0.000	0.000	0.000	0.000
75	A	75	THR	0	-0.032	-0.028	17.164	0.006	0.006	0.000	0.000	0.000	0.000
76	A	76	VAL	0	-0.013	-0.018	12.289	-0.058	-0.058	0.000	0.000	0.000	0.000
77	A	77	TYR	0	0.005	-0.001	14.815	-0.045	-0.045	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.061	0.036	15.844	-0.020	-0.020	0.000	0.000	0.000	0.000
79	A	79	ILE	0	-0.044	-0.020	10.777	-0.034	-0.034	0.000	0.000	0.000	0.000
80	A	80	PHE	0	0.013	-0.022	13.504	-0.040	-0.040	0.000	0.000	0.000	0.000
81	A	81	VAL	0	-0.003	0.018	16.838	0.034	0.034	0.000	0.000	0.000	0.000
82	A	82	PRO	0	0.091	0.051	17.016	0.033	0.033	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.092	-0.048	14.300	0.031	0.031	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.868	0.921	18.918	0.251	0.251	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.943	-0.967	21.989	-0.304	-0.304	0.000	0.000	0.000	0.000
86	A	86	GLY	0	-0.015	-0.005	22.635	0.022	0.022	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.796	-0.871	19.233	-0.555	-0.555	0.000	0.000	0.000	0.000
88	A	88	SER	0	-0.120	-0.081	18.224	0.036	0.036	0.000	0.000	0.000	0.000
89	A	89	GLN	0	-0.054	-0.044	14.680	-0.081	-0.081	0.000	0.000	0.000	0.000
90	A	90	ILE	0	-0.011	0.006	9.154	0.060	0.060	0.000	0.000	0.000	0.000
91	A	91	ALA	0	0.023	0.029	13.757	-0.033	-0.033	0.000	0.000	0.000	0.000
92	A	92	ALA	0	0.025	0.006	10.224	-0.071	-0.071	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.907	-0.954	10.854	-0.939	-0.939	0.000	0.000	0.000	0.000
94	A	94	ILE	0	-0.044	-0.022	8.406	0.139	0.139	0.000	0.000	0.000	0.000
95	A	95	THR	0	0.017	-0.009	12.722	-0.072	-0.072	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.038	-0.006	10.361	0.077	0.077	0.000	0.000	0.000	0.000
97	A	97	MET	0	0.020	0.005	13.558	0.000	0.000	0.000	0.000	0.000	0.000
98	A	98	ARG	1	0.817	0.884	11.909	0.139	0.139	0.000	0.000	0.000	0.000
99	A	99	SER	0	-0.031	-0.034	15.938	0.011	0.011	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.938	-0.971	17.592	0.035	0.035	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.826	0.919	19.908	-0.216	-0.216	0.000	0.000	0.000	0.000
102	A	102	PHE	0	-0.003	-0.038	16.120	0.026	0.026	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.036	0.036	15.650	0.066	0.066	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.025	-0.003	11.347	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	105	ASP	-1	-0.763	-0.829	10.824	-0.328	-0.328	0.000	0.000	0.000	0.000
106	A	106	VAL	0	0.012	-0.009	11.391	0.139	0.139	0.000	0.000	0.000	0.000
107	A	107	LEU	0	0.009	0.004	10.002	-0.083	-0.083	0.000	0.000	0.000	0.000
108	A	108	PRO	0	-0.011	0.007	13.040	0.047	0.047	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.095	0.032	16.414	-0.047	-0.047	0.000	0.000	0.000	0.000
110	A	110	HIS	0	0.075	0.029	17.643	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	111	PRO	0	0.054	0.033	20.676	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	112	ALA	0	-0.007	0.003	22.367	0.004	0.004	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.022	-0.020	16.251	-0.018	-0.018	0.000	0.000	0.000	0.000
114	A	114	SER	0	-0.016	-0.010	20.262	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	115	GLN	0	0.037	0.024	23.381	-0.015	-0.015	0.000	0.000	0.000	0.000
116	A	116	ILE	0	-0.052	-0.024	16.933	-0.019	-0.019	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.871	-0.935	19.836	-0.055	-0.055	0.000	0.000	0.000	0.000
118	A	118	ASP	-1	-0.900	-0.943	21.314	-0.115	-0.115	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.019	-0.001	18.873	0.002	0.002	0.000	0.000	0.000	0.000
120	A	120	MET	0	-0.003	0.006	15.725	-0.015	-0.015	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.006	-0.007	19.833	0.017	0.017	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.956	-0.967	23.154	-0.176	-0.176	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.004	-0.015	19.846	-0.009	-0.009	0.000	0.000	0.000	0.000
124	A	124	TRP	0	0.005	-0.019	17.049	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	125	GLN	0	-0.013	-0.008	21.703	0.015	0.015	0.000	0.000	0.000	0.000
126	A	126	SER	0	-0.016	-0.016	24.203	0.010	0.010	0.000	0.000	0.000	0.000
127	A	127	ALA	0	-0.035	-0.011	21.253	0.004	0.004	0.000	0.000	0.000	0.000
128	A	128	LEU	0	0.011	0.010	23.246	0.008	0.008	0.000	0.000	0.000	0.000
129	A	129	GLY	0	-0.050	-0.011	25.794	0.011	0.011	0.000	0.000	0.000	0.000
130	A	130	ARG	1	0.826	0.934	25.226	0.086	0.086	0.000	0.000	0.000	0.000
131	A	131	GLN	0	0.028	0.032	25.056	-0.018	-0.018	0.000	0.000	0.000	0.000
132	A	132	THR	0	0.043	0.005	21.743	-0.025	-0.025	0.000	0.000	0.000	0.000
133	A	133	GLY	0	0.016	0.010	20.806	-0.034	-0.034	0.000	0.000	0.000	0.000
134	A	134	PRO	0	0.024	0.006	19.881	-0.039	-0.039	0.000	0.000	0.000	0.000
135	A	135	PHE	0	0.045	0.027	17.599	-0.018	-0.018	0.000	0.000	0.000	0.000
136	A	136	ARG	1	0.879	0.942	15.982	0.562	0.562	0.000	0.000	0.000	0.000
137	A	137	ARG	1	0.897	0.968	14.897	0.256	0.256	0.000	0.000	0.000	0.000
138	A	138	ILE	0	-0.027	-0.021	14.847	-0.036	-0.036	0.000	0.000	0.000	0.000
139	A	139	HIS	0	0.012	0.014	11.584	0.085	0.085	0.000	0.000	0.000	0.000
140	A	140	TRP	0	0.053	0.009	10.281	-0.219	-0.219	0.000	0.000	0.000	0.000
141	A	141	ALA	0	0.019	0.032	8.202	-0.206	-0.206	0.000	0.000	0.000	0.000
142	A	142	GLY	0	0.069	0.019	6.131	-0.333	-0.333	0.000	0.000	0.000	0.000
143	A	143	GLN	0	-0.037	-0.018	6.476	-0.557	-0.557	0.000	0.000	0.000	0.000
144	A	144	LEU	0	0.016	0.003	6.118	-0.343	-0.343	0.000	0.000	0.000	0.000
145	A	145	ALA	0	-0.005	-0.012	2.461	-1.047	-0.849	1.389	-0.445	-1.142	0.001
146	A	146	HIS	0	-0.036	-0.021	2.502	-3.008	-3.254	2.092	-0.113	-1.732	-0.016
147	A	147	ALA	0	0.026	0.014	5.186	-0.352	-0.266	-0.001	-0.003	-0.082	0.000
148	A	148	MET	0	-0.007	0.002	2.698	-0.300	0.337	0.148	-0.122	-0.662	0.000
149	A	149	GLU	-1	-0.821	-0.904	2.312	-17.098	-11.882	5.276	-4.405	-6.087	-0.042
150	A	150	ARG	1	0.841	0.928	3.534	3.904	3.976	0.035	0.238	-0.344	0.000
151	A	151	ASP	-1	-0.864	-0.937	7.020	-1.492	-1.492	0.000	0.000	0.000	0.000
152	A	152	ASP	-1	-0.914	-0.948	5.072	-2.324	-2.324	0.000	0.000	0.000	0.000
153	A	153	ARG	1	0.834	0.943	5.565	2.337	2.337	0.000	0.000	0.000	0.000
154	A	154	TYR	0	-0.068	-0.073	3.810	0.612	1.088	0.008	-0.100	-0.384	0.000
155	A	155	ASP	-1	-0.825	-0.897	2.466	-5.058	-4.470	3.627	-1.236	-2.979	-0.019
156	A	156	VAL	0	-0.053	-0.049	2.572	-0.982	0.921	3.738	-2.004	-3.638	-0.026
157	A	157	ILE	0	0.037	0.023	2.726	-2.359	-2.557	3.471	-0.050	-3.223	-0.002
158	A	158	PHE	0	-0.003	-0.007	4.987	-0.376	-0.311	0.000	-0.013	-0.052	0.000
159	A	159	PHE	0	0.045	0.021	4.954	-0.188	-0.188	0.000	0.000	0.000	0.000
160	A	160	ASP	-1	-0.763	-0.841	9.530	0.318	0.318	0.000	0.000	0.000	0.000
161	A	161	VAL	0	0.002	-0.002	13.340	-0.071	-0.071	0.000	0.000	0.000	0.000
162	A	162	GLY	0	0.093	0.052	15.771	0.023	0.023	0.000	0.000	0.000	0.000
163	A	163	PRO	0	-0.037	-0.028	19.507	0.020	0.020	0.000	0.000	0.000	0.000
164	A	164	SER	0	-0.072	-0.038	21.222	0.006	0.006	0.000	0.000	0.000	0.000
165	A	165	LEU	0	0.034	0.009	20.272	0.009	0.009	0.000	0.000	0.000	0.000
166	A	166	GLY	0	0.024	0.016	21.678	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	167	PRO	0	-0.014	-0.020	20.038	0.007	0.007	0.000	0.000	0.000	0.000
168	A	168	PHE	0	0.069	0.056	15.065	-0.009	-0.009	0.000	0.000	0.000	0.000
169	A	169	ASN	0	0.040	0.026	15.691	-0.006	-0.006	0.000	0.000	0.000	0.000
170	A	170	ARG	1	0.893	0.958	15.264	0.069	0.069	0.000	0.000	0.000	0.000
171	A	171	THR	0	-0.034	-0.037	14.044	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	172	VAL	0	0.021	0.022	10.381	-0.069	-0.069	0.000	0.000	0.000	0.000
173	A	173	LEU	0	-0.011	-0.005	10.070	0.008	0.008	0.000	0.000	0.000	0.000
174	A	174	LEU	0	-0.028	-0.001	11.063	0.052	0.052	0.000	0.000	0.000	0.000
175	A	175	GLY	0	-0.003	-0.001	7.505	-0.169	-0.169	0.000	0.000	0.000	0.000
176	A	176	CYS	0	-0.131	-0.034	5.967	-0.025	-0.025	0.000	0.000	0.000	0.000
177	A	177	ASP	-1	-0.698	-0.822	5.407	1.110	1.110	0.000	0.000	0.000	0.000
178	A	178	ALA	0	-0.038	-0.018	8.505	0.001	0.001	0.000	0.000	0.000	0.000
179	A	179	PHE	0	0.009	-0.003	10.632	-0.024	-0.024	0.000	0.000	0.000	0.000
180	A	180	VAL	0	0.016	0.019	13.359	-0.018	-0.018	0.000	0.000	0.000	0.000
181	A	181	THR	0	-0.001	0.006	16.633	-0.042	-0.042	0.000	0.000	0.000	0.000
182	A	182	PRO	0	-0.023	-0.005	18.887	-0.017	-0.017	0.000	0.000	0.000	0.000
183	A	183	THR	0	-0.016	-0.021	21.953	-0.035	-0.035	0.000	0.000	0.000	0.000
184	A	184	ALA	0	0.073	0.029	25.585	0.007	0.007	0.000	0.000	0.000	0.000
185	A	185	THR	0	-0.063	-0.043	28.869	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	186	ASP	-1	-0.802	-0.901	31.080	0.120	0.120	0.000	0.000	0.000	0.000
187	A	187	LEU	0	0.006	0.003	32.983	0.005	0.005	0.000	0.000	0.000	0.000
188	A	188	PHE	0	0.038	0.009	33.214	0.000	0.000	0.000	0.000	0.000	0.000
189	A	189	SER	0	0.007	0.001	28.324	0.003	0.003	0.000	0.000	0.000	0.000
190	A	190	PHE	0	-0.009	-0.015	28.947	0.006	0.006	0.000	0.000	0.000	0.000
191	A	191	HIS	0	-0.008	-0.005	30.350	0.008	0.008	0.000	0.000	0.000	0.000
192	A	192	ALA	0	0.010	0.006	27.671	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	193	PHE	0	-0.006	0.002	23.612	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	194	GLY	0	0.038	0.007	26.351	0.007	0.007	0.000	0.000	0.000	0.000
195	A	195	ASN	0	-0.045	-0.040	28.266	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	196	LEU	0	-0.017	0.004	20.785	-0.010	-0.010	0.000	0.000	0.000	0.000
197	A	197	ALA	0	0.027	0.014	23.666	0.002	0.002	0.000	0.000	0.000	0.000
198	A	198	ARG	1	0.787	0.871	25.198	-0.119	-0.119	0.000	0.000	0.000	0.000
199	A	199	TRP	0	-0.021	-0.002	18.074	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	200	PHE	0	0.033	0.006	17.179	-0.011	-0.011	0.000	0.000	0.000	0.000
201	A	201	ASP	-1	-0.708	-0.807	22.148	0.131	0.131	0.000	0.000	0.000	0.000
202	A	202	ALA	0	-0.059	-0.008	24.905	-0.013	-0.013	0.000	0.000	0.000	0.000
203	A	203	TRP	0	-0.012	-0.018	15.400	-0.023	-0.023	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.027	0.015	18.491	-0.026	-0.026	0.000	0.000	0.000	0.000
205	A	205	THR	0	-0.004	-0.013	20.803	-0.010	-0.010	0.000	0.000	0.000	0.000
206	A	206	GLN	0	0.031	0.019	23.410	-0.021	-0.021	0.000	0.000	0.000	0.000
207	A	207	TYR	0	-0.039	-0.053	14.925	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	208	ALA	0	0.020	0.017	20.245	-0.026	-0.026	0.000	0.000	0.000	0.000
209	A	209	GLU	-1	-0.925	-0.962	21.878	-0.045	-0.045	0.000	0.000	0.000	0.000
210	A	210	ILE	0	-0.058	-0.015	19.206	-0.021	-0.021	0.000	0.000	0.000	0.000
211	A	211	HIS	0	0.011	0.007	15.649	-0.022	-0.022	0.000	0.000	0.000	0.000
212	A	212	GLU	-1	-0.858	-0.927	19.900	-0.081	-0.081	0.000	0.000	0.000	0.000
213	A	213	GLY	0	0.056	0.000	23.016	-0.011	-0.011	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.069	-0.066	21.214	-0.016	-0.016	0.000	0.000	0.000	0.000
215	A	215	MET	0	-0.034	0.006	18.407	-0.025	-0.025	0.000	0.000	0.000	0.000
216	A	216	ALA	0	0.007	-0.009	21.926	-0.005	-0.005	0.000	0.000	0.000	0.000
217	A	217	GLU	-1	-0.848	-0.917	25.506	-0.122	-0.122	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.009	-0.018	17.848	-0.008	-0.008	0.000	0.000	0.000	0.000
219	A	219	LYS	1	0.839	0.889	20.481	0.220	0.220	0.000	0.000	0.000	0.000
220	A	220	LYS	1	0.760	0.887	25.319	0.127	0.127	0.000	0.000	0.000	0.000
221	A	221	TYR	0	-0.009	0.001	27.554	0.011	0.011	0.000	0.000	0.000	0.000
222	A	222	SER	0	-0.020	-0.015	23.691	-0.020	-0.020	0.000	0.000	0.000	0.000
223	A	223	ALA	0	0.046	0.027	24.672	-0.010	-0.010	0.000	0.000	0.000	0.000
224	A	224	ASP	-1	-0.828	-0.904	21.996	-0.420	-0.420	0.000	0.000	0.000	0.000
225	A	225	VAL	0	0.002	0.014	19.970	-0.050	-0.050	0.000	0.000	0.000	0.000
226	A	226	GLU	-1	-0.797	-0.897	17.700	-0.314	-0.314	0.000	0.000	0.000	0.000
227	A	227	ALA	0	-0.072	-0.018	16.598	-0.059	-0.059	0.000	0.000	0.000	0.000
228	A	228	LYS	1	0.831	0.880	15.904	0.280	0.280	0.000	0.000	0.000	0.000
229	A	229	THR	0	0.027	0.006	15.118	-0.027	-0.027	0.000	0.000	0.000	0.000
230	A	230	ARG	1	0.925	0.979	11.426	0.707	0.707	0.000	0.000	0.000	0.000
231	A	231	PRO	0	-0.031	-0.012	10.252	-0.194	-0.194	0.000	0.000	0.000	0.000
232	A	232	LEU	0	0.003	0.002	9.322	-0.195	-0.195	0.000	0.000	0.000	0.000
233	A	233	ARG	1	0.775	0.865	3.300	2.917	3.795	0.027	-0.244	-0.661	-0.001
234	A	234	LEU	0	-0.027	-0.017	8.242	0.244	0.244	0.000	0.000	0.000	0.000
235	A	235	GLY	0	0.013	0.010	11.682	0.034	0.034	0.000	0.000	0.000	0.000
236	A	236	GLY	0	0.010	0.013	7.728	0.221	0.221	0.000	0.000	0.000	0.000
237	A	237	PHE	0	-0.065	-0.056	4.475	-0.169	-0.025	-0.001	-0.018	-0.125	0.000
238	A	238	ASP	-1	-0.859	-0.933	6.059	1.132	1.132	0.000	0.000	0.000	0.000
239	A	239	GLY	0	-0.008	0.008	9.302	-0.137	-0.137	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.852	-0.896	11.923	0.375	0.375	0.000	0.000	0.000	0.000
241	A	241	GLY	0	0.002	-0.001	12.812	-0.047	-0.047	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.016	0.004	12.190	0.118	0.118	0.000	0.000	0.000	0.000
243	A	243	ARG	1	0.859	0.936	11.971	-1.144	-1.144	0.000	0.000	0.000	0.000
244	A	244	TYR	0	-0.003	-0.026	14.290	0.051	0.051	0.000	0.000	0.000	0.000
245	A	245	LEU	0	0.006	-0.004	13.083	0.033	0.033	0.000	0.000	0.000	0.000
246	A	246	GLY	0	0.063	0.040	16.888	0.000	0.000	0.000	0.000	0.000	0.000
247	A	247	TYR	0	-0.011	-0.012	19.685	-0.019	-0.019	0.000	0.000	0.000	0.000
248	A	248	THR	0	-0.033	-0.034	21.300	0.034	0.034	0.000	0.000	0.000	0.000
249	A	249	THR	0	-0.001	0.010	23.445	-0.009	-0.009	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.013	0.003	23.669	0.002	0.002	0.000	0.000	0.000	0.000
251	A	268	GLU	-1	-0.745	-0.870	34.203	0.129	0.129	0.000	0.000	0.000	0.000
252	A	269	ARG	1	0.823	0.892	36.125	-0.107	-0.107	0.000	0.000	0.000	0.000
253	A	270	PHE	0	0.014	0.001	33.571	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	271	ARG	1	0.963	0.999	32.673	-0.191	-0.191	0.000	0.000	0.000	0.000
255	A	272	GLY	0	0.041	0.019	32.292	0.012	0.012	0.000	0.000	0.000	0.000
256	A	273	ARG	1	0.924	0.963	32.930	-0.120	-0.120	0.000	0.000	0.000	0.000
257	A	274	PHE	0	0.003	0.012	27.703	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	275	ALA	0	0.022	0.018	28.204	0.011	0.011	0.000	0.000	0.000	0.000
259	A	276	ALA	0	0.018	0.015	28.644	0.009	0.009	0.000	0.000	0.000	0.000
260	A	277	GLU	-1	-0.807	-0.871	27.946	0.140	0.140	0.000	0.000	0.000	0.000
261	A	278	ALA	0	0.024	0.009	24.488	0.002	0.002	0.000	0.000	0.000	0.000
262	A	279	GLU	-1	-0.794	-0.881	24.342	0.311	0.311	0.000	0.000	0.000	0.000
263	A	280	ARG	1	0.740	0.859	25.766	-0.145	-0.145	0.000	0.000	0.000	0.000
264	A	281	ILE	0	-0.010	0.002	20.412	-0.007	-0.007	0.000	0.000	0.000	0.000
265	A	282	SER	0	-0.013	-0.016	21.170	0.025	0.025	0.000	0.000	0.000	0.000
266	A	283	ASN	0	-0.076	-0.060	21.882	0.002	0.002	0.000	0.000	0.000	0.000
267	A	284	SER	0	-0.061	-0.034	22.361	-0.015	-0.015	0.000	0.000	0.000	0.000
268	A	285	LEU	0	-0.053	-0.019	16.718	-0.020	-0.020	0.000	0.000	0.000	0.000
269	A	286	SER	0	0.011	0.005	15.827	0.017	0.017	0.000	0.000	0.000	0.000
270	A	287	LYS	1	0.835	0.876	17.897	-0.393	-0.393	0.000	0.000	0.000	0.000
271	A	288	HIS	0	-0.039	-0.010	12.926	-0.057	-0.057	0.000	0.000	0.000	0.000
272	A	289	SER	0	-0.036	-0.009	17.012	0.097	0.097	0.000	0.000	0.000	0.000
273	A	290	ASN	0	-0.019	-0.015	18.559	-0.075	-0.075	0.000	0.000	0.000	0.000
274	A	291	SER	0	-0.019	-0.029	20.443	0.017	0.017	0.000	0.000	0.000	0.000
275	A	292	THR	0	-0.052	-0.020	20.792	-0.024	-0.024	0.000	0.000	0.000	0.000
276	A	293	LEU	0	-0.043	-0.016	22.734	0.002	0.002	0.000	0.000	0.000	0.000
277	A	294	LEU	0	0.006	0.019	18.144	-0.011	-0.011	0.000	0.000	0.000	0.000
278	A	295	GLY	0	0.035	0.016	21.759	0.007	0.007	0.000	0.000	0.000	0.000
279	A	296	HIS	0	-0.072	-0.044	24.603	-0.033	-0.033	0.000	0.000	0.000	0.000
280	A	297	VAL	0	0.029	0.004	22.591	0.009	0.009	0.000	0.000	0.000	0.000
281	A	298	PRO	0	0.018	0.028	26.064	-0.014	-0.014	0.000	0.000	0.000	0.000
282	A	333	ALA	0	-0.021	-0.027	30.654	0.001	0.001	0.000	0.000	0.000	0.000
283	A	334	TYR	0	0.019	0.003	26.250	-0.007	-0.007	0.000	0.000	0.000	0.000
284	A	335	ALA	0	0.060	0.027	24.741	0.017	0.017	0.000	0.000	0.000	0.000
285	A	336	GLU	-1	-0.775	-0.868	24.649	0.260	0.260	0.000	0.000	0.000	0.000
286	A	337	LYS	1	0.837	0.910	25.954	-0.225	-0.225	0.000	0.000	0.000	0.000
287	A	338	ILE	0	0.040	0.025	20.535	0.028	0.028	0.000	0.000	0.000	0.000
288	A	339	ASN	0	0.031	0.006	20.733	0.057	0.057	0.000	0.000	0.000	0.000
289	A	340	SER	0	-0.060	-0.024	20.541	0.042	0.042	0.000	0.000	0.000	0.000
290	A	341	VAL	0	-0.011	0.005	19.007	0.035	0.035	0.000	0.000	0.000	0.000
291	A	342	ALA	0	0.026	0.012	16.717	0.062	0.062	0.000	0.000	0.000	0.000
292	A	343	ALA	0	0.051	0.027	15.913	0.111	0.111	0.000	0.000	0.000	0.000
293	A	344	ASN	0	-0.069	-0.038	16.741	0.080	0.080	0.000	0.000	0.000	0.000
294	A	345	VAL	0	0.022	0.006	13.063	0.044	0.044	0.000	0.000	0.000	0.000
295	A	346	TYR	0	0.034	0.008	10.103	0.187	0.187	0.000	0.000	0.000	0.000
296	A	347	LYS	1	0.890	0.935	12.243	-0.446	-0.446	0.000	0.000	0.000	0.000
297	A	348	ALA	0	0.002	0.016	14.238	0.041	0.041	0.000	0.000	0.000	0.000
298	A	349	LEU	0	-0.004	-0.003	7.425	0.024	0.024	0.000	0.000	0.000	0.000
299	A	350	PHE	0	-0.008	-0.009	4.793	0.391	0.446	-0.001	-0.002	-0.052	0.000
300	A	351	PRO	0	-0.004	0.021	10.108	-0.228	-0.228	0.000	0.000	0.000	0.000
301	A	352	ASN	0	-0.053	-0.039	11.265	-0.036	-0.036	0.000	0.000	0.000	0.000
302	A	353	GLU	-1	-0.981	-0.980	12.115	0.799	0.799	0.000	0.000	0.000	0.000

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