FMO DATABASE

FMODB ID: G6RZ1

Calculation Name: 3DP7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3DP7

Chain ID: A

ChEMBL ID:

UniProt ID: A6KZ44

Base Structure: X-ray

Registration Date: 2023-06-22

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	351
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5504046.772491
FMO2-HF: Nuclear repulsion	5363232.449513
FMO2-HF: Total energy	-140814.322979
FMO2-MP2: Total energy	-141223.462774

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:5:TYR)

Summations of interaction energy for fragment #1(A:5:TYR)

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.
3.188	-13.222	5.562	18.712	-7.864	0.036

Interaction energy analysis for fragmet #1(A:5:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.074 / q_NPA : -0.002

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	7	LYS	1	0.831	0.938	2.072	0.628	-16.402	2.706	20.046	-5.721	0.033
4	A	8	GLH	0	0.008	-0.019	3.463	-2.150	-1.365	0.019	-0.215	-0.590	0.001
5	A	9	GLN	0	-0.014	-0.013	6.740	-0.422	-0.422	0.000	0.000	0.000	0.000
6	A	10	CYS	0	0.003	-0.006	7.552	0.223	0.223	0.000	0.000	0.000	0.000
7	A	11	THR	0	-0.011	0.028	9.933	0.021	0.021	0.000	0.000	0.000	0.000
8	A	12	ALA	0	0.075	0.037	13.719	-0.089	-0.089	0.000	0.000	0.000	0.000
9	A	13	ALA	0	-0.032	-0.007	16.726	0.065	0.065	0.000	0.000	0.000	0.000
10	A	14	GLU	-1	-0.843	-0.924	16.094	0.593	0.593	0.000	0.000	0.000	0.000
11	A	15	ALA	0	0.016	-0.004	16.467	0.066	0.066	0.000	0.000	0.000	0.000
12	A	16	GLN	0	-0.047	-0.020	17.767	0.015	0.015	0.000	0.000	0.000	0.000
13	A	17	ARG	1	0.859	0.904	19.744	-0.555	-0.555	0.000	0.000	0.000	0.000
14	A	18	LEU	0	0.045	0.046	13.478	-0.012	-0.012	0.000	0.000	0.000	0.000
15	A	19	ALA	0	0.017	0.016	17.843	0.003	0.003	0.000	0.000	0.000	0.000
16	A	20	GLN	0	0.029	0.007	19.955	-0.030	-0.030	0.000	0.000	0.000	0.000
17	A	21	GLU	-1	-0.885	-0.937	17.128	0.815	0.815	0.000	0.000	0.000	0.000
18	A	22	ILE	0	-0.007	-0.014	15.710	-0.025	-0.025	0.000	0.000	0.000	0.000
19	A	23	ALA	0	-0.042	-0.019	19.558	-0.038	-0.038	0.000	0.000	0.000	0.000
20	A	24	PHE	0	-0.041	-0.013	22.931	-0.052	-0.052	0.000	0.000	0.000	0.000
21	A	25	GLY	0	0.039	0.023	21.237	-0.019	-0.019	0.000	0.000	0.000	0.000
22	A	26	PRO	0	0.036	0.009	21.881	-0.011	-0.011	0.000	0.000	0.000	0.000
23	A	27	VAL	0	0.009	0.010	24.969	-0.024	-0.024	0.000	0.000	0.000	0.000
24	A	28	VAL	0	0.029	0.004	21.315	-0.023	-0.023	0.000	0.000	0.000	0.000
25	A	29	PHE	0	0.007	0.010	21.421	-0.018	-0.018	0.000	0.000	0.000	0.000
26	A	30	GLN	0	0.021	0.007	23.449	-0.038	-0.038	0.000	0.000	0.000	0.000
27	A	31	VAL	0	-0.028	-0.011	26.382	-0.023	-0.023	0.000	0.000	0.000	0.000
28	A	32	SER	0	0.008	-0.009	23.673	-0.015	-0.015	0.000	0.000	0.000	0.000
29	A	33	ARG	1	0.959	0.854	25.611	-0.278	-0.278	0.000	0.000	0.000	0.000
30	A	34	LEU	0	-0.064	-0.029	26.684	-0.023	-0.023	0.000	0.000	0.000	0.000
31	A	35	MET	0	0.020	0.041	27.619	-0.024	-0.024	0.000	0.000	0.000	0.000
32	A	36	LEU	0	-0.001	-0.002	25.069	-0.019	-0.019	0.000	0.000	0.000	0.000
33	A	37	LYS	1	0.944	0.970	28.608	-0.207	-0.207	0.000	0.000	0.000	0.000
34	A	38	PHE	0	-0.061	-0.053	31.172	-0.014	-0.014	0.000	0.000	0.000	0.000
35	A	39	GLY	0	0.024	0.016	32.275	-0.012	-0.012	0.000	0.000	0.000	0.000
36	A	40	ILE	0	0.014	-0.001	31.562	-0.010	-0.010	0.000	0.000	0.000	0.000
37	A	41	PHE	0	0.056	0.026	25.288	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	42	GLN	0	0.011	0.011	29.326	0.002	0.002	0.000	0.000	0.000	0.000
39	A	43	LEU	0	-0.031	-0.016	31.430	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	44	LEU	0	-0.003	-0.027	30.164	-0.009	-0.009	0.000	0.000	0.000	0.000
41	A	45	SER	0	-0.022	-0.001	29.526	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	46	GLY	0	-0.052	-0.011	30.827	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	47	LYS	1	0.842	0.917	33.834	-0.126	-0.126	0.000	0.000	0.000	0.000
44	A	48	ARG	1	0.957	0.988	32.639	-0.108	-0.108	0.000	0.000	0.000	0.000
45	A	49	GLU	-1	-0.888	-0.949	33.474	0.112	0.112	0.000	0.000	0.000	0.000
46	A	50	GLY	0	0.035	0.033	34.815	0.003	0.003	0.000	0.000	0.000	0.000
47	A	51	TYR	0	-0.066	-0.037	35.500	-0.015	-0.015	0.000	0.000	0.000	0.000
48	A	52	THR	0	0.108	0.052	36.970	0.009	0.009	0.000	0.000	0.000	0.000
49	A	53	LEU	0	0.014	0.011	37.869	0.001	0.001	0.000	0.000	0.000	0.000
50	A	54	GLN	0	-0.020	-0.020	39.284	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	55	GLU	-1	-0.844	-0.911	40.187	0.117	0.117	0.000	0.000	0.000	0.000
52	A	56	ILE	0	0.001	-0.007	34.950	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	57	SER	0	-0.073	-0.021	38.634	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	58	GLY	0	0.024	0.004	40.943	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	59	ARG	1	0.872	0.936	39.618	-0.120	-0.120	0.000	0.000	0.000	0.000
56	A	60	THR	0	-0.027	-0.032	36.451	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	61	GLY	0	0.007	0.029	39.614	0.000	0.000	0.000	0.000	0.000	0.000
58	A	62	LEU	0	-0.007	0.007	36.222	0.003	0.003	0.000	0.000	0.000	0.000
59	A	63	THR	0	-0.028	-0.001	40.879	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	64	ARG	1	1.039	1.023	40.765	-0.126	-0.126	0.000	0.000	0.000	0.000
61	A	65	TYR	0	0.023	-0.010	38.795	0.007	0.007	0.000	0.000	0.000	0.000
62	A	66	ALA	0	0.031	0.005	37.880	0.008	0.008	0.000	0.000	0.000	0.000
63	A	67	ALA	0	0.048	0.022	36.123	0.011	0.011	0.000	0.000	0.000	0.000
64	A	68	GLN	0	-0.041	-0.041	35.351	0.001	0.001	0.000	0.000	0.000	0.000
65	A	69	VAL	0	0.035	0.020	33.953	0.010	0.010	0.000	0.000	0.000	0.000
66	A	70	LEU	0	-0.012	-0.001	30.807	0.016	0.016	0.000	0.000	0.000	0.000
67	A	71	LEU	0	-0.032	-0.014	30.400	0.020	0.020	0.000	0.000	0.000	0.000
68	A	72	GLU	-1	-0.880	-0.931	30.903	0.210	0.210	0.000	0.000	0.000	0.000
69	A	73	ALA	0	0.022	0.005	28.525	0.015	0.015	0.000	0.000	0.000	0.000
70	A	74	SER	0	0.018	-0.011	26.383	0.036	0.036	0.000	0.000	0.000	0.000
71	A	75	LEU	0	-0.046	-0.002	26.121	0.022	0.022	0.000	0.000	0.000	0.000
72	A	76	THR	0	-0.058	-0.027	26.687	0.021	0.021	0.000	0.000	0.000	0.000
73	A	77	ILE	0	-0.027	0.004	21.610	0.031	0.031	0.000	0.000	0.000	0.000
74	A	78	GLY	0	0.029	0.021	21.741	0.049	0.049	0.000	0.000	0.000	0.000
75	A	79	THR	0	-0.060	-0.037	21.949	0.002	0.002	0.000	0.000	0.000	0.000
76	A	80	ILE	0	-0.035	-0.030	23.874	-0.024	-0.024	0.000	0.000	0.000	0.000
77	A	81	LEU	0	0.000	-0.001	25.315	0.017	0.017	0.000	0.000	0.000	0.000
78	A	82	LEU	0	-0.002	0.000	28.820	-0.008	-0.008	0.000	0.000	0.000	0.000
79	A	83	GLU	-1	-0.944	-0.979	31.663	0.166	0.166	0.000	0.000	0.000	0.000
80	A	84	GLU	-1	-0.932	-0.962	34.587	0.107	0.107	0.000	0.000	0.000	0.000
81	A	85	ASP	-1	-0.911	-0.955	37.701	0.130	0.130	0.000	0.000	0.000	0.000
82	A	86	ARG	1	0.835	0.905	36.648	-0.128	-0.128	0.000	0.000	0.000	0.000
83	A	87	TYR	0	0.014	0.001	31.862	0.004	0.004	0.000	0.000	0.000	0.000
84	A	88	VAL	0	0.021	0.009	29.341	-0.008	-0.008	0.000	0.000	0.000	0.000
85	A	89	LEU	0	-0.006	0.002	26.036	0.020	0.020	0.000	0.000	0.000	0.000
86	A	90	ALA	0	0.022	0.032	23.914	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	91	LYS	1	0.988	0.963	19.244	-0.319	-0.319	0.000	0.000	0.000	0.000
88	A	92	ALA	0	0.040	0.027	19.145	0.002	0.002	0.000	0.000	0.000	0.000
89	A	93	GLY	0	0.077	0.033	20.145	0.010	0.010	0.000	0.000	0.000	0.000
90	A	94	TRP	0	-0.023	0.002	20.475	-0.008	-0.008	0.000	0.000	0.000	0.000
91	A	95	PHE	0	0.023	0.016	17.194	-0.017	-0.017	0.000	0.000	0.000	0.000
92	A	96	LEU	0	0.010	0.021	20.016	-0.011	-0.011	0.000	0.000	0.000	0.000
93	A	97	LEU	0	-0.069	-0.027	21.569	-0.023	-0.023	0.000	0.000	0.000	0.000
94	A	98	ASN	0	-0.073	-0.067	22.563	-0.041	-0.041	0.000	0.000	0.000	0.000
95	A	99	ASP	-1	-0.872	-0.935	16.617	0.418	0.418	0.000	0.000	0.000	0.000
96	A	100	LYS	1	0.935	0.955	19.983	-0.165	-0.165	0.000	0.000	0.000	0.000
97	A	101	MET	0	0.044	0.034	12.724	0.023	0.023	0.000	0.000	0.000	0.000
98	A	102	ALA	0	-0.016	-0.004	17.498	0.025	0.025	0.000	0.000	0.000	0.000
99	A	103	ARG	1	0.898	0.955	18.436	-0.254	-0.254	0.000	0.000	0.000	0.000
100	A	104	VAL	0	0.028	0.027	19.966	-0.011	-0.011	0.000	0.000	0.000	0.000
101	A	105	ASN	0	0.071	0.055	15.559	-0.066	-0.066	0.000	0.000	0.000	0.000
102	A	106	MET	0	-0.102	0.114	19.472	0.000	0.000	0.000	0.000	0.000	0.000
103	A	107	GLU	-1	-0.950	-0.994	21.732	0.226	0.226	0.000	0.000	0.000	0.000
104	A	108	PHE	0	0.022	0.013	20.243	-0.013	-0.013	0.000	0.000	0.000	0.000
105	A	109	ASN	0	0.031	-0.007	18.393	-0.030	-0.030	0.000	0.000	0.000	0.000
106	A	110	HIS	0	-0.043	-0.017	22.861	0.007	0.007	0.000	0.000	0.000	0.000
107	A	111	ASP	-1	-0.885	-0.953	26.306	0.211	0.211	0.000	0.000	0.000	0.000
108	A	112	VAL	0	-0.014	0.002	25.146	-0.017	-0.017	0.000	0.000	0.000	0.000
109	A	113	ASN	0	0.005	-0.022	21.593	-0.029	-0.029	0.000	0.000	0.000	0.000
110	A	114	TYR	0	0.007	0.006	25.212	0.006	0.006	0.000	0.000	0.000	0.000
111	A	115	GLN	0	-0.006	-0.022	26.324	0.006	0.006	0.000	0.000	0.000	0.000
112	A	116	GLY	0	0.083	0.008	28.542	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	117	LEU	0	-0.021	-0.022	21.656	0.002	0.002	0.000	0.000	0.000	0.000
114	A	118	PHE	0	-0.077	-0.026	25.562	0.014	0.014	0.000	0.000	0.000	0.000
115	A	119	HIS	0	-0.005	0.001	28.204	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	120	LEU	0	0.003	0.005	20.868	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	121	GLU	-1	-0.937	-0.960	25.184	0.243	0.243	0.000	0.000	0.000	0.000
118	A	122	GLU	-1	-0.835	-0.952	26.436	0.208	0.208	0.000	0.000	0.000	0.000
119	A	123	ALA	0	-0.024	0.001	25.413	-0.016	-0.016	0.000	0.000	0.000	0.000
120	A	124	LEU	0	-0.044	-0.024	20.700	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	125	LEU	0	-0.063	-0.024	24.694	-0.018	-0.018	0.000	0.000	0.000	0.000
122	A	126	ASN	0	-0.066	-0.038	27.826	-0.024	-0.024	0.000	0.000	0.000	0.000
123	A	127	GLY	0	0.012	0.032	26.858	-0.016	-0.016	0.000	0.000	0.000	0.000
124	A	128	ARG	1	0.894	0.937	27.948	-0.151	-0.151	0.000	0.000	0.000	0.000
125	A	129	PRO	0	-0.050	0.014	27.364	0.016	0.016	0.000	0.000	0.000	0.000
126	A	130	GLU	-1	-0.863	-0.954	28.369	0.151	0.151	0.000	0.000	0.000	0.000
127	A	131	GLY	0	0.030	0.018	28.446	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	132	LEU	0	-0.021	-0.022	29.427	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	133	LYS	1	0.912	0.963	31.227	-0.149	-0.149	0.000	0.000	0.000	0.000
130	A	134	VAL	0	-0.080	-0.023	31.420	-0.007	-0.007	0.000	0.000	0.000	0.000
131	A	135	PHE	0	-0.134	-0.060	29.942	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	136	GLY	0	0.038	-0.007	35.140	-0.009	-0.009	0.000	0.000	0.000	0.000
133	A	137	GLU	-1	-0.939	-0.954	35.820	0.115	0.115	0.000	0.000	0.000	0.000
134	A	138	TRP	0	-0.018	0.018	34.427	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	139	PRO	0	-0.017	-0.004	34.000	0.009	0.009	0.000	0.000	0.000	0.000
136	A	140	THR	0	0.024	0.006	29.808	0.008	0.008	0.000	0.000	0.000	0.000
137	A	141	ILE	0	0.053	0.020	27.088	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	142	TYR	0	0.035	-0.008	24.732	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	143	GLU	-1	-0.939	-0.978	31.166	0.078	0.078	0.000	0.000	0.000	0.000
140	A	144	GLY	0	0.050	0.010	33.688	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	145	LEU	0	0.066	0.047	30.401	0.001	0.001	0.000	0.000	0.000	0.000
142	A	146	SER	0	-0.075	-0.045	33.565	0.005	0.005	0.000	0.000	0.000	0.000
143	A	147	GLN	0	-0.063	-0.039	36.239	-0.008	-0.008	0.000	0.000	0.000	0.000
144	A	148	LEU	0	-0.025	0.014	31.113	0.003	0.003	0.000	0.000	0.000	0.000
145	A	149	PRO	0	0.019	-0.004	34.614	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	150	GLU	-1	-0.880	-0.939	34.629	0.119	0.119	0.000	0.000	0.000	0.000
147	A	151	GLN	0	-0.055	-0.017	30.652	-0.010	-0.010	0.000	0.000	0.000	0.000
148	A	152	VAL	0	0.040	0.016	29.920	0.010	0.010	0.000	0.000	0.000	0.000
149	A	153	GLN	0	-0.041	-0.012	29.752	0.006	0.006	0.000	0.000	0.000	0.000
150	A	154	LYS	1	0.919	0.954	30.154	-0.148	-0.148	0.000	0.000	0.000	0.000
151	A	155	SER	0	-0.023	-0.028	26.263	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	156	TRP	0	0.026	0.025	25.632	0.013	0.013	0.000	0.000	0.000	0.000
153	A	157	PHE	0	0.015	0.001	25.624	0.001	0.001	0.000	0.000	0.000	0.000
154	A	158	GLY	0	-0.036	-0.006	25.646	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	159	PHE	0	-0.004	-0.015	18.534	0.007	0.007	0.000	0.000	0.000	0.000
156	A	160	ASP	-1	-0.873	-0.940	21.643	0.128	0.128	0.000	0.000	0.000	0.000
157	A	161	HIS	0	0.048	0.099	23.246	-0.019	-0.019	0.000	0.000	0.000	0.000
158	A	162	PHE	0	-0.040	-0.037	16.323	-0.013	-0.013	0.000	0.000	0.000	0.000
159	A	163	TYR	0	-0.065	-0.057	14.450	0.042	0.042	0.000	0.000	0.000	0.000
160	A	164	SER	0	-0.108	-0.129	19.040	-0.015	-0.015	0.000	0.000	0.000	0.000
161	A	165	ASP	-1	-0.982	-0.991	21.656	0.044	0.044	0.000	0.000	0.000	0.000
162	A	166	GLN	0	0.033	0.010	20.669	-0.031	-0.031	0.000	0.000	0.000	0.000
163	A	167	SER	0	-0.056	-0.034	22.645	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	168	PHE	0	0.070	0.033	24.159	0.003	0.003	0.000	0.000	0.000	0.000
165	A	169	GLY	0	0.002	0.019	25.078	-0.011	-0.011	0.000	0.000	0.000	0.000
166	A	170	LYS	1	0.997	0.994	19.246	0.235	0.235	0.000	0.000	0.000	0.000
167	A	171	ALA	0	0.080	0.033	22.624	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	172	LEU	0	-0.046	-0.018	23.841	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	173	GLU	-1	-0.980	-1.003	25.638	-0.164	-0.164	0.000	0.000	0.000	0.000
170	A	174	ILE	0	0.028	0.030	21.588	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	175	VAL	0	-0.015	0.017	26.097	0.000	0.000	0.000	0.000	0.000	0.000
172	A	176	PHE	0	-0.014	-0.034	28.136	0.007	0.007	0.000	0.000	0.000	0.000
173	A	177	SER	0	-0.050	-0.016	28.285	0.005	0.005	0.000	0.000	0.000	0.000
174	A	178	HIS	0	-0.075	-0.043	27.662	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	179	HIS	0	-0.040	-0.019	32.431	0.008	0.008	0.000	0.000	0.000	0.000
176	A	180	PRO	0	0.022	0.033	32.500	0.003	0.003	0.000	0.000	0.000	0.000
177	A	181	LYS	1	0.930	0.970	35.471	0.059	0.059	0.000	0.000	0.000	0.000
178	A	182	ARG	1	0.882	0.926	37.381	0.038	0.038	0.000	0.000	0.000	0.000
179	A	183	LEU	0	0.021	0.037	29.921	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	184	LEU	0	-0.019	-0.009	33.244	0.008	0.008	0.000	0.000	0.000	0.000
181	A	185	ASP	-1	-0.855	-0.965	29.834	-0.011	-0.011	0.000	0.000	0.000	0.000
182	A	186	ILE	0	-0.017	-0.022	29.378	0.009	0.009	0.000	0.000	0.000	0.000
183	A	187	GLY	0	0.054	0.028	28.951	0.000	0.000	0.000	0.000	0.000	0.000
184	A	188	GLY	0	0.044	0.048	28.753	0.010	0.010	0.000	0.000	0.000	0.000
185	A	189	ASN	0	-0.051	-0.036	29.714	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	190	THR	0	0.018	0.000	28.762	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	191	GLY	0	0.003	0.002	31.688	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	192	LYS	1	0.947	0.974	28.508	-0.059	-0.059	0.000	0.000	0.000	0.000
189	A	193	TRP	0	0.096	0.051	26.944	-0.007	-0.007	0.000	0.000	0.000	0.000
190	A	194	ALA	0	0.073	0.019	29.377	-0.008	-0.008	0.000	0.000	0.000	0.000
191	A	195	THR	0	-0.026	-0.009	32.729	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	196	GLN	0	-0.025	-0.022	28.741	0.003	0.003	0.000	0.000	0.000	0.000
193	A	197	CYS	0	-0.035	-0.007	31.116	-0.009	-0.009	0.000	0.000	0.000	0.000
194	A	198	VAL	0	0.032	0.067	33.239	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	199	GLN	0	-0.071	-0.030	34.695	0.003	0.003	0.000	0.000	0.000	0.000
196	A	200	TYR	0	-0.056	-0.006	31.309	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	201	ASN	0	0.008	0.025	34.842	0.002	0.002	0.000	0.000	0.000	0.000
198	A	202	LYS	1	0.932	0.931	37.034	0.031	0.031	0.000	0.000	0.000	0.000
199	A	203	GLU	-1	-0.888	-0.958	40.150	-0.046	-0.046	0.000	0.000	0.000	0.000
200	A	204	VAL	0	-0.038	0.014	35.173	0.000	0.000	0.000	0.000	0.000	0.000
201	A	205	GLU	-1	-0.912	-0.960	38.557	-0.019	-0.019	0.000	0.000	0.000	0.000
202	A	206	VAL	0	-0.037	-0.015	33.788	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	207	THR	0	-0.048	-0.028	36.118	0.006	0.006	0.000	0.000	0.000	0.000
204	A	208	ILE	0	0.027	0.014	32.998	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	209	VAL	0	-0.054	-0.034	33.889	0.002	0.002	0.000	0.000	0.000	0.000
206	A	210	ASP	-1	-0.766	-0.898	32.448	0.050	0.050	0.000	0.000	0.000	0.000
207	A	211	LEU	0	-0.003	-0.005	34.307	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	212	PRO	0	-0.001	-0.006	37.189	0.000	0.000	0.000	0.000	0.000	0.000
209	A	213	GLN	0	0.042	0.007	38.196	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	214	GLN	0	0.033	0.027	31.599	0.001	0.001	0.000	0.000	0.000	0.000
211	A	215	LEU	0	-0.043	-0.028	36.149	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	216	GLU	-1	-0.997	-0.988	38.191	0.043	0.043	0.000	0.000	0.000	0.000
213	A	217	MET	0	0.029	0.003	35.871	0.000	0.000	0.000	0.000	0.000	0.000
214	A	218	MET	0	0.008	0.040	35.393	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	219	ARG	1	0.984	0.972	36.661	-0.027	-0.027	0.000	0.000	0.000	0.000
216	A	220	LYS	1	0.940	0.969	39.045	-0.055	-0.055	0.000	0.000	0.000	0.000
217	A	221	GLN	0	-0.029	-0.021	32.647	-0.005	-0.005	0.000	0.000	0.000	0.000
218	A	222	THR	0	-0.010	0.009	36.732	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	223	ALA	0	-0.032	-0.017	37.994	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	224	GLY	0	-0.030	-0.009	41.434	0.001	0.001	0.000	0.000	0.000	0.000
221	A	225	LEU	0	0.015	0.023	35.965	0.000	0.000	0.000	0.000	0.000	0.000
222	A	226	SER	0	-0.026	-0.034	39.237	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	227	GLY	0	0.006	-0.018	39.913	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	228	SER	0	-0.014	-0.016	39.843	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	229	GLU	-1	-0.938	-0.967	40.860	-0.007	-0.007	0.000	0.000	0.000	0.000
226	A	230	ARG	1	0.797	0.889	38.997	0.026	0.026	0.000	0.000	0.000	0.000
227	A	231	ILE	0	-0.009	0.000	36.416	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	232	HIS	0	-0.044	-0.022	39.046	0.002	0.002	0.000	0.000	0.000	0.000
229	A	233	GLY	0	0.022	0.021	38.502	0.000	0.000	0.000	0.000	0.000	0.000
230	A	234	HIS	1	0.904	0.947	38.588	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	235	GLY	0	0.027	0.016	38.589	0.001	0.001	0.000	0.000	0.000	0.000
232	A	236	ALA	0	-0.060	-0.046	36.674	-0.005	-0.005	0.000	0.000	0.000	0.000
233	A	237	ASN	0	0.036	-0.010	36.396	0.002	0.002	0.000	0.000	0.000	0.000
234	A	238	LEU	0	0.010	-0.044	31.601	0.002	0.002	0.000	0.000	0.000	0.000
235	A	239	LEU	0	0.086	0.010	33.658	0.003	0.003	0.000	0.000	0.000	0.000
236	A	240	ASP	-1	-0.756	-0.847	34.119	0.008	0.008	0.000	0.000	0.000	0.000
237	A	241	ARG	1	0.911	0.976	36.492	-0.018	-0.018	0.000	0.000	0.000	0.000
238	A	242	ASH	0	0.124	-0.297	39.118	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	243	VAL	0	-0.081	0.281	35.799	-0.006	-0.006	0.000	0.000	0.000	0.000
240	A	244	PRO	0	-0.351	0.039	37.081	0.004	0.004	0.000	0.000	0.000	0.000
241	A	245	PHE	0	0.148	-0.035	32.248	0.004	0.004	0.000	0.000	0.000	0.000
242	A	246	PRO	0	-0.067	-0.026	36.962	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	247	THR	0	0.048	0.019	38.058	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	248	GLY	0	-0.011	0.004	39.231	0.003	0.003	0.000	0.000	0.000	0.000
245	A	249	PHE	0	-0.005	-0.004	35.106	0.003	0.003	0.000	0.000	0.000	0.000
246	A	250	ASP	-1	-0.846	-0.907	35.128	-0.071	-0.071	0.000	0.000	0.000	0.000
247	A	251	ALA	0	-0.013	-0.003	30.467	-0.010	-0.010	0.000	0.000	0.000	0.000
248	A	252	VAL	0	0.012	0.008	29.265	0.011	0.011	0.000	0.000	0.000	0.000
249	A	253	TRP	0	-0.006	0.000	23.825	-0.021	-0.021	0.000	0.000	0.000	0.000
250	A	254	MET	0	0.034	0.023	24.701	0.014	0.014	0.000	0.000	0.000	0.000
251	A	255	SER	0	0.012	0.001	22.581	-0.020	-0.020	0.000	0.000	0.000	0.000
252	A	256	GLN	0	0.000	0.009	18.021	-0.015	-0.015	0.000	0.000	0.000	0.000
253	A	257	PHE	0	0.095	0.066	21.421	0.019	0.019	0.000	0.000	0.000	0.000
254	A	258	LEU	0	0.091	-0.024	21.365	-0.006	-0.006	0.000	0.000	0.000	0.000
255	A	259	ASP	-1	-0.951	-1.011	18.396	0.118	0.118	0.000	0.000	0.000	0.000
256	A	260	CYS	0	-0.057	0.001	20.394	0.029	0.029	0.000	0.000	0.000	0.000
257	A	261	PHE	0	-0.014	0.076	22.977	-0.006	-0.006	0.000	0.000	0.000	0.000
258	A	262	SER	0	-0.058	0.000	22.797	0.008	0.008	0.000	0.000	0.000	0.000
259	A	263	GLU	-1	-0.806	-0.920	19.347	0.001	0.001	0.000	0.000	0.000	0.000
260	A	264	GLU	-1	-0.945	-0.975	23.343	0.014	0.014	0.000	0.000	0.000	0.000
261	A	265	GLU	-1	-0.826	-0.951	26.851	0.066	0.066	0.000	0.000	0.000	0.000
262	A	266	VAL	0	0.010	0.011	22.542	-0.011	-0.011	0.000	0.000	0.000	0.000
263	A	267	ILE	0	0.006	0.003	24.550	-0.015	-0.015	0.000	0.000	0.000	0.000
264	A	268	SER	0	0.012	0.012	27.199	-0.011	-0.011	0.000	0.000	0.000	0.000
265	A	269	ILE	0	-0.039	-0.030	27.557	-0.006	-0.006	0.000	0.000	0.000	0.000
266	A	270	LEU	0	0.030	0.015	24.007	-0.008	-0.008	0.000	0.000	0.000	0.000
267	A	271	THR	0	0.018	0.020	28.617	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	272	ARG	1	0.891	0.954	31.343	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	273	VAL	0	0.038	0.019	29.262	0.000	0.000	0.000	0.000	0.000	0.000
270	A	274	ALA	0	-0.076	-0.026	30.642	-0.004	-0.004	0.000	0.000	0.000	0.000
271	A	275	GLN	0	-0.066	-0.037	32.360	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	276	SER	0	-0.065	-0.037	34.027	0.003	0.003	0.000	0.000	0.000	0.000
273	A	277	ILE	0	-0.033	-0.011	31.361	0.000	0.000	0.000	0.000	0.000	0.000
274	A	278	GLY	0	0.073	0.047	35.493	0.002	0.002	0.000	0.000	0.000	0.000
275	A	279	LYS	1	0.875	0.923	34.232	0.080	0.080	0.000	0.000	0.000	0.000
276	A	280	ASP	-1	-0.893	-0.945	34.175	-0.093	-0.093	0.000	0.000	0.000	0.000
277	A	281	SER	0	-0.071	-0.056	33.203	-0.006	-0.006	0.000	0.000	0.000	0.000
278	A	282	LYS	1	0.868	0.954	27.795	0.128	0.128	0.000	0.000	0.000	0.000
279	A	283	VAL	0	0.009	-0.005	25.479	0.014	0.014	0.000	0.000	0.000	0.000
280	A	284	TYR	0	-0.022	-0.013	23.881	-0.012	-0.012	0.000	0.000	0.000	0.000
281	A	285	ILE	0	0.033	0.017	20.108	0.021	0.021	0.000	0.000	0.000	0.000
282	A	286	MET	0	-0.031	-0.009	19.169	-0.040	-0.040	0.000	0.000	0.000	0.000
283	A	287	GLH	0	0.034	-0.005	16.662	0.046	0.046	0.000	0.000	0.000	0.000
284	A	288	THR	0	0.010	0.010	13.522	-0.038	-0.038	0.000	0.000	0.000	0.000
285	A	289	LEU	0	0.000	0.009	11.366	0.057	0.057	0.000	0.000	0.000	0.000
286	A	290	TRP	0	0.008	0.007	5.043	0.007	0.007	0.000	0.000	0.000	0.000
287	A	291	ASP	-1	-0.815	-0.865	5.964	-0.301	-0.301	0.000	0.000	0.000	0.000
288	A	292	ARG	1	0.857	0.929	5.709	0.167	0.167	0.000	0.000	0.000	0.000
289	A	293	GLN	0	-0.039	-0.030	5.991	0.225	0.225	0.000	0.000	0.000	0.000
290	A	294	ARG	1	0.933	0.969	6.240	-0.074	-0.074	0.000	0.000	0.000	0.000
291	A	295	TYR	0	-0.022	-0.021	6.592	-0.223	-0.223	0.000	0.000	0.000	0.000
292	A	296	GLU	-1	-0.779	-0.904	2.068	6.865	6.534	2.839	-1.093	-1.415	0.002
293	A	297	THR	0	0.035	0.015	4.225	0.260	0.323	-0.001	-0.014	-0.048	0.000
294	A	298	ALA	0	0.031	0.019	7.686	-0.051	-0.051	0.000	0.000	0.000	0.000
295	A	299	SER	0	0.042	0.020	4.518	-0.312	-0.209	-0.001	-0.012	-0.090	0.000
296	A	300	TYR	0	-0.030	-0.010	6.580	-0.159	-0.159	0.000	0.000	0.000	0.000
297	A	301	CYS	0	-0.030	-0.028	8.060	-0.301	-0.301	0.000	0.000	0.000	0.000
298	A	302	LEU	0	0.028	0.032	9.631	-0.087	-0.087	0.000	0.000	0.000	0.000
299	A	303	THR	0	-0.060	-0.034	8.610	-0.078	-0.078	0.000	0.000	0.000	0.000
300	A	304	GLN	0	0.014	0.001	11.017	-0.221	-0.221	0.000	0.000	0.000	0.000
301	A	305	ILE	0	-0.001	0.010	14.031	-0.101	-0.101	0.000	0.000	0.000	0.000
302	A	306	SER	0	-0.029	-0.013	14.255	-0.102	-0.102	0.000	0.000	0.000	0.000
303	A	307	LEU	0	0.032	0.016	15.918	-0.052	-0.052	0.000	0.000	0.000	0.000
304	A	308	TYR	0	-0.038	-0.010	18.909	-0.044	-0.044	0.000	0.000	0.000	0.000
305	A	309	PHE	0	0.037	0.017	18.529	-0.025	-0.025	0.000	0.000	0.000	0.000
306	A	310	THR	0	0.001	0.025	20.218	-0.021	-0.021	0.000	0.000	0.000	0.000
307	A	311	ALA	0	0.023	0.001	22.647	-0.022	-0.022	0.000	0.000	0.000	0.000
308	A	312	MET	0	-0.085	0.011	24.835	-0.030	-0.030	0.000	0.000	0.000	0.000
309	A	313	ALA	0	-0.007	-0.026	25.431	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	314	ASN	0	-0.039	-0.094	24.122	-0.007	-0.007	0.000	0.000	0.000	0.000
311	A	315	GLY	0	0.046	0.009	25.792	-0.012	-0.012	0.000	0.000	0.000	0.000
312	A	316	ASN	0	-0.054	0.100	24.077	0.009	0.009	0.000	0.000	0.000	0.000
313	A	317	SER	0	0.003	-0.039	20.903	-0.016	-0.016	0.000	0.000	0.000	0.000
314	A	318	LYS	1	0.866	0.932	13.618	-0.275	-0.275	0.000	0.000	0.000	0.000
315	A	319	MET	0	0.020	0.017	13.733	-0.054	-0.054	0.000	0.000	0.000	0.000
316	A	320	PHE	0	0.024	-0.001	13.756	0.044	0.044	0.000	0.000	0.000	0.000
317	A	321	HIS	0	-0.024	0.005	8.674	0.127	0.127	0.000	0.000	0.000	0.000
318	A	322	SER	0	-0.031	-0.093	10.134	-0.026	-0.026	0.000	0.000	0.000	0.000
319	A	323	ASP	-1	-0.856	-0.933	12.149	-0.568	-0.568	0.000	0.000	0.000	0.000
320	A	324	ASP	-1	-0.897	-0.944	14.204	0.024	0.024	0.000	0.000	0.000	0.000
321	A	325	LEU	0	-0.032	-0.006	16.068	0.007	0.007	0.000	0.000	0.000	0.000
322	A	326	ILE	0	0.021	-0.011	14.907	0.005	0.005	0.000	0.000	0.000	0.000
323	A	327	ARG	1	0.854	0.935	17.852	0.082	0.082	0.000	0.000	0.000	0.000
324	A	328	CYS	0	-0.056	-0.039	20.140	0.025	0.025	0.000	0.000	0.000	0.000
325	A	329	ILE	0	-0.023	-0.008	19.822	0.014	0.014	0.000	0.000	0.000	0.000
326	A	330	GLU	-1	-0.914	-0.960	21.157	-0.242	-0.242	0.000	0.000	0.000	0.000
327	A	331	ASN	0	-0.081	-0.034	24.336	-0.006	-0.006	0.000	0.000	0.000	0.000
328	A	332	ALA	0	-0.031	-0.021	26.373	0.015	0.015	0.000	0.000	0.000	0.000
329	A	333	GLY	0	-0.054	-0.026	27.930	0.007	0.007	0.000	0.000	0.000	0.000
330	A	334	LEU	0	-0.067	-0.038	26.015	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	335	GLU	-1	-0.809	-0.898	23.996	-0.194	-0.194	0.000	0.000	0.000	0.000
332	A	336	VAL	0	0.054	0.010	18.857	0.011	0.011	0.000	0.000	0.000	0.000
333	A	337	GLH	0	-0.114	-0.122	21.708	-0.003	-0.003	0.000	0.000	0.000	0.000
334	A	338	GLU	-1	-0.907	-0.965	19.028	-0.307	-0.307	0.000	0.000	0.000	0.000
335	A	339	ILE	0	-0.055	-0.027	14.111	0.024	0.024	0.000	0.000	0.000	0.000
336	A	340	GLN	0	0.018	0.022	15.435	-0.024	-0.024	0.000	0.000	0.000	0.000
337	A	341	ASP	-1	-0.808	-0.878	11.810	-0.670	-0.670	0.000	0.000	0.000	0.000
338	A	342	ASN	0	-0.056	-0.030	11.726	0.077	0.077	0.000	0.000	0.000	0.000
339	A	343	ILE	0	0.014	0.014	13.742	0.036	0.036	0.000	0.000	0.000	0.000
340	A	344	GLY	0	0.100	0.025	16.245	0.024	0.024	0.000	0.000	0.000	0.000
341	A	345	LEU	0	-0.065	-0.009	13.863	-0.029	-0.029	0.000	0.000	0.000	0.000
342	A	346	GLY	0	-0.106	-0.038	12.169	0.040	0.040	0.000	0.000	0.000	0.000
343	A	347	HIS	0	-0.012	-0.018	13.131	0.033	0.033	0.000	0.000	0.000	0.000
344	A	348	SER	0	-0.008	-0.035	12.890	-0.095	-0.095	0.000	0.000	0.000	0.000
345	A	349	ILE	0	-0.024	-0.019	15.290	0.059	0.059	0.000	0.000	0.000	0.000
346	A	350	LEU	0	0.013	0.009	16.469	-0.047	-0.047	0.000	0.000	0.000	0.000
347	A	351	GLN	0	0.042	0.030	19.573	0.048	0.048	0.000	0.000	0.000	0.000
348	A	352	CYS	0	-0.022	0.011	22.657	-0.024	-0.024	0.000	0.000	0.000	0.000
349	A	353	ARG	1	0.842	0.965	24.623	0.190	0.190	0.000	0.000	0.000	0.000
350	A	354	LEU	0	0.041	0.030	27.925	-0.003	-0.003	0.000	0.000	0.000	0.000
351	A	355	LYS	1	0.975	0.987	28.147	0.117	0.117	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:TYR)