FMO DATABASE

FMODB ID: 8574Y

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	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	351
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5503067.464811
FMO2-HF: Nuclear repulsion	5362245.948538
FMO2-HF: Total energy	-140821.516272
FMO2-MP2: Total energy	-141229.907209

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.
-5.909	-3.511	3.676	-1.873	-4.201	0.009

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 : 0.014 / q_NPA : -0.011

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	0.875	0.950	2.476	-8.350	-6.137	0.662	-0.729	-2.146	0.006
4	A	8	GLH	0	0.008	-0.014	3.971	-1.358	-0.892	0.001	-0.086	-0.381	0.001
5	A	9	GLN	0	-0.027	-0.012	8.105	-0.128	-0.128	0.000	0.000	0.000	0.000
6	A	10	CYS	0	0.013	0.001	8.260	0.134	0.134	0.000	0.000	0.000	0.000
7	A	11	THR	0	0.003	0.031	10.971	0.005	0.005	0.000	0.000	0.000	0.000
8	A	12	ALA	0	0.049	0.032	14.492	-0.041	-0.041	0.000	0.000	0.000	0.000
9	A	13	ALA	0	-0.006	-0.004	17.903	0.037	0.037	0.000	0.000	0.000	0.000
10	A	14	GLU	-1	-0.872	-0.942	16.766	0.229	0.229	0.000	0.000	0.000	0.000
11	A	15	ALA	0	0.026	-0.004	16.868	0.037	0.037	0.000	0.000	0.000	0.000
12	A	16	GLN	0	-0.049	-0.021	17.767	0.010	0.010	0.000	0.000	0.000	0.000
13	A	17	ARG	1	0.837	0.888	19.726	-0.260	-0.260	0.000	0.000	0.000	0.000
14	A	18	LEU	0	0.053	0.046	13.449	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	19	ALA	0	0.013	0.015	17.843	0.004	0.004	0.000	0.000	0.000	0.000
16	A	20	GLN	0	0.019	0.004	19.955	-0.016	-0.016	0.000	0.000	0.000	0.000
17	A	21	GLU	-1	-0.856	-0.922	17.429	0.380	0.380	0.000	0.000	0.000	0.000
18	A	22	ILE	0	-0.011	-0.017	15.452	-0.012	-0.012	0.000	0.000	0.000	0.000
19	A	23	ALA	0	-0.039	-0.013	19.558	-0.020	-0.020	0.000	0.000	0.000	0.000
20	A	24	PHE	0	-0.038	-0.015	22.930	-0.026	-0.026	0.000	0.000	0.000	0.000
21	A	25	GLY	0	0.043	0.027	21.279	-0.009	-0.009	0.000	0.000	0.000	0.000
22	A	26	PRO	0	0.035	0.007	21.923	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	27	VAL	0	0.003	0.006	25.011	-0.012	-0.012	0.000	0.000	0.000	0.000
24	A	28	VAL	0	0.033	0.014	21.058	-0.011	-0.011	0.000	0.000	0.000	0.000
25	A	29	PHE	0	-0.004	0.012	21.202	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	30	GLN	0	0.023	0.000	23.482	-0.019	-0.019	0.000	0.000	0.000	0.000
27	A	31	VAL	0	-0.018	-0.008	26.426	-0.012	-0.012	0.000	0.000	0.000	0.000
28	A	32	SER	0	-0.009	-0.018	23.706	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	33	ARG	1	0.898	0.938	25.634	-0.131	-0.131	0.000	0.000	0.000	0.000
30	A	34	LEU	0	-0.053	-0.011	26.709	-0.012	-0.012	0.000	0.000	0.000	0.000
31	A	35	MET	0	0.021	0.043	27.616	-0.012	-0.012	0.000	0.000	0.000	0.000
32	A	36	LEU	0	-0.006	-0.002	24.969	-0.009	-0.009	0.000	0.000	0.000	0.000
33	A	37	LYS	1	0.946	0.966	28.624	-0.092	-0.092	0.000	0.000	0.000	0.000
34	A	38	PHE	0	-0.054	-0.044	31.191	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	39	GLY	0	0.021	0.015	32.283	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	40	ILE	0	0.017	0.000	31.515	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	41	PHE	0	0.055	0.021	25.129	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	42	GLN	0	0.005	0.009	29.332	0.000	0.000	0.000	0.000	0.000	0.000
39	A	43	LEU	0	-0.022	-0.012	31.433	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	44	LEU	0	-0.009	-0.027	29.973	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	45	SER	0	-0.031	-0.006	29.549	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	46	GLY	0	-0.045	-0.008	30.823	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	47	LYS	1	0.752	0.853	33.829	-0.055	-0.055	0.000	0.000	0.000	0.000
44	A	48	ARG	1	0.964	0.992	32.629	-0.042	-0.042	0.000	0.000	0.000	0.000
45	A	49	GLU	-1	-0.838	-0.902	33.452	0.046	0.046	0.000	0.000	0.000	0.000
46	A	50	GLY	0	0.055	0.038	34.810	0.001	0.001	0.000	0.000	0.000	0.000
47	A	51	TYR	0	-0.049	-0.034	35.498	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	52	THR	0	0.062	0.028	36.975	0.004	0.004	0.000	0.000	0.000	0.000
49	A	53	LEU	0	0.003	0.007	37.847	0.001	0.001	0.000	0.000	0.000	0.000
50	A	54	GLN	0	-0.009	-0.020	39.296	0.000	0.000	0.000	0.000	0.000	0.000
51	A	55	GLU	-1	-0.803	-0.877	40.591	0.049	0.049	0.000	0.000	0.000	0.000
52	A	56	ILE	0	-0.013	-0.007	34.612	0.000	0.000	0.000	0.000	0.000	0.000
53	A	57	SER	0	-0.073	-0.027	38.645	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	58	GLY	0	0.032	0.008	40.958	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	59	ARG	1	0.860	0.929	39.795	-0.050	-0.050	0.000	0.000	0.000	0.000
56	A	60	THR	0	-0.023	-0.033	36.320	0.000	0.000	0.000	0.000	0.000	0.000
57	A	61	GLY	0	0.006	0.027	39.627	0.000	0.000	0.000	0.000	0.000	0.000
58	A	62	LEU	0	-0.012	0.008	36.349	0.001	0.001	0.000	0.000	0.000	0.000
59	A	63	THR	0	-0.014	-0.010	40.899	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	64	ARG	1	1.021	1.011	40.786	-0.054	-0.054	0.000	0.000	0.000	0.000
61	A	65	TYR	0	0.017	-0.002	39.132	0.003	0.003	0.000	0.000	0.000	0.000
62	A	66	ALA	0	0.034	0.011	37.907	0.004	0.004	0.000	0.000	0.000	0.000
63	A	67	ALA	0	0.046	0.020	36.146	0.006	0.006	0.000	0.000	0.000	0.000
64	A	68	GLN	0	-0.025	-0.034	35.370	0.000	0.000	0.000	0.000	0.000	0.000
65	A	69	VAL	0	0.027	0.020	33.931	0.005	0.005	0.000	0.000	0.000	0.000
66	A	70	LEU	0	-0.003	-0.005	31.329	0.008	0.008	0.000	0.000	0.000	0.000
67	A	71	LEU	0	-0.025	0.000	30.422	0.010	0.010	0.000	0.000	0.000	0.000
68	A	72	GLU	-1	-0.865	-0.929	30.920	0.091	0.091	0.000	0.000	0.000	0.000
69	A	73	ALA	0	0.018	0.003	28.648	0.007	0.007	0.000	0.000	0.000	0.000
70	A	74	SER	0	0.004	-0.018	26.405	0.017	0.017	0.000	0.000	0.000	0.000
71	A	75	LEU	0	-0.042	0.000	26.137	0.011	0.011	0.000	0.000	0.000	0.000
72	A	76	THR	0	-0.032	-0.017	26.687	0.009	0.009	0.000	0.000	0.000	0.000
73	A	77	ILE	0	-0.041	0.001	21.605	0.016	0.016	0.000	0.000	0.000	0.000
74	A	78	GLY	0	0.033	0.022	21.759	0.025	0.025	0.000	0.000	0.000	0.000
75	A	79	THR	0	-0.065	-0.039	21.871	0.000	0.000	0.000	0.000	0.000	0.000
76	A	80	ILE	0	-0.037	-0.028	23.884	-0.012	-0.012	0.000	0.000	0.000	0.000
77	A	81	LEU	0	-0.011	-0.007	25.055	0.008	0.008	0.000	0.000	0.000	0.000
78	A	82	LEU	0	-0.005	-0.002	28.779	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	83	GLU	-1	-0.939	-0.972	31.753	0.063	0.063	0.000	0.000	0.000	0.000
80	A	84	GLU	-1	-0.878	-0.918	34.544	0.042	0.042	0.000	0.000	0.000	0.000
81	A	85	ASP	-1	-0.901	-0.953	37.652	0.054	0.054	0.000	0.000	0.000	0.000
82	A	86	ARG	1	0.778	0.863	36.629	-0.051	-0.051	0.000	0.000	0.000	0.000
83	A	87	TYR	0	0.021	0.004	31.956	0.001	0.001	0.000	0.000	0.000	0.000
84	A	88	VAL	0	0.032	0.009	29.466	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	89	LEU	0	0.003	0.003	26.012	0.010	0.010	0.000	0.000	0.000	0.000
86	A	90	ALA	0	0.024	0.037	23.854	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	91	LYS	1	0.986	0.961	19.540	-0.120	-0.120	0.000	0.000	0.000	0.000
88	A	92	ALA	0	0.036	0.023	19.194	0.001	0.001	0.000	0.000	0.000	0.000
89	A	93	GLY	0	0.081	0.036	20.148	0.006	0.006	0.000	0.000	0.000	0.000
90	A	94	TRP	0	-0.028	-0.001	20.467	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	95	PHE	0	0.037	0.012	17.687	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	96	LEU	0	0.019	0.027	19.999	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	97	LEU	0	-0.066	-0.026	21.578	-0.011	-0.011	0.000	0.000	0.000	0.000
94	A	98	ASN	0	-0.079	-0.054	22.763	-0.020	-0.020	0.000	0.000	0.000	0.000
95	A	99	ASP	-1	-0.849	-0.924	16.961	0.180	0.180	0.000	0.000	0.000	0.000
96	A	100	LYS	1	0.934	0.957	19.982	-0.071	-0.071	0.000	0.000	0.000	0.000
97	A	101	MET	0	0.062	0.041	12.750	0.015	0.015	0.000	0.000	0.000	0.000
98	A	102	ALA	0	-0.013	-0.003	17.507	0.013	0.013	0.000	0.000	0.000	0.000
99	A	103	ARG	1	0.877	0.933	18.450	-0.114	-0.114	0.000	0.000	0.000	0.000
100	A	104	VAL	0	0.014	0.016	20.173	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	105	ASN	0	0.067	0.056	15.231	-0.028	-0.028	0.000	0.000	0.000	0.000
102	A	106	MET	0	-0.049	0.004	19.497	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	107	GLU	-1	-0.863	-0.947	21.758	0.091	0.091	0.000	0.000	0.000	0.000
104	A	108	PHE	0	0.036	0.024	20.307	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	109	ASN	0	0.037	0.003	18.456	-0.020	-0.020	0.000	0.000	0.000	0.000
106	A	110	HIS	0	-0.052	-0.014	22.897	0.005	0.005	0.000	0.000	0.000	0.000
107	A	111	ASP	-1	-0.849	-0.909	26.341	0.094	0.094	0.000	0.000	0.000	0.000
108	A	112	VAL	0	-0.007	0.005	25.237	-0.008	-0.008	0.000	0.000	0.000	0.000
109	A	113	ASN	0	0.005	-0.020	21.619	-0.015	-0.015	0.000	0.000	0.000	0.000
110	A	114	TYR	0	0.005	0.008	25.254	0.003	0.003	0.000	0.000	0.000	0.000
111	A	115	GLN	0	-0.011	-0.026	26.367	0.001	0.001	0.000	0.000	0.000	0.000
112	A	116	GLY	0	0.096	0.041	28.424	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	117	LEU	0	-0.025	-0.022	21.944	0.000	0.000	0.000	0.000	0.000	0.000
114	A	118	PHE	0	-0.069	-0.022	25.599	0.006	0.006	0.000	0.000	0.000	0.000
115	A	119	HIS	0	-0.056	-0.037	28.146	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	120	LEU	0	-0.007	-0.002	20.684	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	121	GLU	-1	-0.943	-0.962	25.136	0.097	0.097	0.000	0.000	0.000	0.000
118	A	122	GLU	-1	-0.786	-0.913	26.383	0.081	0.081	0.000	0.000	0.000	0.000
119	A	123	ALA	0	-0.026	-0.003	25.434	-0.008	-0.008	0.000	0.000	0.000	0.000
120	A	124	LEU	0	-0.046	-0.021	20.506	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	125	LEU	0	-0.068	-0.030	24.658	-0.010	-0.010	0.000	0.000	0.000	0.000
122	A	126	ASN	0	-0.091	-0.053	27.792	-0.011	-0.011	0.000	0.000	0.000	0.000
123	A	127	GLY	0	0.002	0.024	26.836	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	128	ARG	1	0.850	0.888	27.925	-0.053	-0.053	0.000	0.000	0.000	0.000
125	A	129	PRO	0	-0.048	0.023	27.335	0.007	0.007	0.000	0.000	0.000	0.000
126	A	130	GLU	-1	-0.789	-0.874	28.335	0.054	0.054	0.000	0.000	0.000	0.000
127	A	131	GLY	0	0.044	0.020	28.395	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	132	LEU	0	-0.031	-0.021	29.377	0.000	0.000	0.000	0.000	0.000	0.000
129	A	133	LYS	1	0.895	0.951	31.199	-0.058	-0.058	0.000	0.000	0.000	0.000
130	A	134	VAL	0	-0.081	-0.027	31.487	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	135	PHE	0	-0.120	-0.058	29.862	0.000	0.000	0.000	0.000	0.000	0.000
132	A	136	GLY	0	0.056	0.006	35.177	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	137	GLU	-1	-0.991	-0.984	35.778	0.042	0.042	0.000	0.000	0.000	0.000
134	A	138	TRP	0	-0.002	0.020	34.607	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	139	PRO	0	-0.041	-0.014	34.011	0.004	0.004	0.000	0.000	0.000	0.000
136	A	140	THR	0	0.004	-0.024	29.815	0.003	0.003	0.000	0.000	0.000	0.000
137	A	141	ILE	0	0.046	0.009	27.197	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	142	TYR	0	0.040	-0.001	24.772	0.001	0.001	0.000	0.000	0.000	0.000
139	A	143	GLU	-1	-0.883	-0.922	31.200	0.027	0.027	0.000	0.000	0.000	0.000
140	A	144	GLY	0	0.041	0.006	33.712	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	145	LEU	0	0.051	0.043	30.507	0.001	0.001	0.000	0.000	0.000	0.000
142	A	146	SER	0	-0.075	-0.040	33.597	0.001	0.001	0.000	0.000	0.000	0.000
143	A	147	GLN	0	-0.075	-0.043	36.238	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	148	LEU	0	-0.008	0.021	31.205	0.002	0.002	0.000	0.000	0.000	0.000
145	A	149	PRO	0	0.039	0.007	34.419	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	150	GLU	-1	-0.902	-0.946	34.659	0.050	0.050	0.000	0.000	0.000	0.000
147	A	151	GLN	0	-0.054	-0.023	30.083	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	152	VAL	0	0.022	0.008	29.960	0.004	0.004	0.000	0.000	0.000	0.000
149	A	153	GLN	0	-0.007	-0.003	29.782	0.002	0.002	0.000	0.000	0.000	0.000
150	A	154	LYS	1	0.782	0.883	28.855	-0.080	-0.080	0.000	0.000	0.000	0.000
151	A	155	SER	0	-0.051	-0.063	26.357	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	156	TRP	0	0.032	0.021	25.681	0.006	0.006	0.000	0.000	0.000	0.000
153	A	157	PHE	0	0.020	0.007	25.648	0.000	0.000	0.000	0.000	0.000	0.000
154	A	158	GLY	0	-0.032	-0.005	25.663	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	159	PHE	0	-0.006	-0.019	18.315	0.003	0.003	0.000	0.000	0.000	0.000
156	A	160	ASP	-1	-0.907	-0.953	21.662	0.045	0.045	0.000	0.000	0.000	0.000
157	A	161	HIS	0	0.000	0.012	23.261	-0.010	-0.010	0.000	0.000	0.000	0.000
158	A	162	PHE	0	-0.069	-0.049	16.419	-0.007	-0.007	0.000	0.000	0.000	0.000
159	A	163	TYR	0	-0.041	-0.046	14.324	0.016	0.016	0.000	0.000	0.000	0.000
160	A	164	SER	0	-0.028	-0.022	19.052	-0.015	-0.015	0.000	0.000	0.000	0.000
161	A	165	ASP	-1	-0.917	-0.958	21.665	0.015	0.015	0.000	0.000	0.000	0.000
162	A	166	GLN	0	0.053	0.022	20.079	-0.009	-0.009	0.000	0.000	0.000	0.000
163	A	167	SER	0	-0.077	-0.045	22.637	0.000	0.000	0.000	0.000	0.000	0.000
164	A	168	PHE	0	0.082	0.051	22.596	0.001	0.001	0.000	0.000	0.000	0.000
165	A	169	GLY	0	0.017	0.025	24.822	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	170	LYS	1	0.910	0.941	19.706	0.059	0.059	0.000	0.000	0.000	0.000
167	A	171	ALA	0	0.068	0.022	22.441	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	172	LEU	0	-0.042	-0.011	23.589	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	173	GLU	-1	-0.876	-0.934	24.459	-0.050	-0.050	0.000	0.000	0.000	0.000
170	A	174	ILE	0	-0.006	0.006	21.517	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	175	VAL	0	-0.005	0.027	25.887	0.000	0.000	0.000	0.000	0.000	0.000
172	A	176	PHE	0	0.006	-0.022	28.082	0.002	0.002	0.000	0.000	0.000	0.000
173	A	177	SER	0	-0.057	-0.024	28.236	0.002	0.002	0.000	0.000	0.000	0.000
174	A	178	HIS	0	-0.064	-0.037	27.964	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	179	HIS	0	-0.046	-0.021	32.384	0.002	0.002	0.000	0.000	0.000	0.000
176	A	180	PRO	0	0.004	0.024	32.455	0.001	0.001	0.000	0.000	0.000	0.000
177	A	181	LYS	1	0.847	0.901	35.407	0.024	0.024	0.000	0.000	0.000	0.000
178	A	182	ARG	1	0.889	0.933	37.257	0.017	0.017	0.000	0.000	0.000	0.000
179	A	183	LEU	0	0.008	0.029	29.853	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	184	LEU	0	-0.022	-0.015	33.142	0.004	0.004	0.000	0.000	0.000	0.000
181	A	185	ASP	-1	-0.855	-0.965	29.681	-0.012	-0.012	0.000	0.000	0.000	0.000
182	A	186	ILE	0	-0.016	-0.018	29.468	0.005	0.005	0.000	0.000	0.000	0.000
183	A	187	GLY	0	0.076	0.044	28.831	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	188	GLY	0	0.046	0.048	28.764	0.004	0.004	0.000	0.000	0.000	0.000
185	A	189	ASN	0	-0.056	-0.045	29.724	0.001	0.001	0.000	0.000	0.000	0.000
186	A	190	THR	0	0.012	0.006	28.696	0.000	0.000	0.000	0.000	0.000	0.000
187	A	191	GLY	0	0.025	0.016	31.654	0.000	0.000	0.000	0.000	0.000	0.000
188	A	192	LYS	1	0.895	0.953	28.111	-0.025	-0.025	0.000	0.000	0.000	0.000
189	A	193	TRP	0	0.058	0.027	26.684	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	194	ALA	0	0.076	0.026	29.374	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	195	THR	0	-0.036	-0.032	32.826	0.000	0.000	0.000	0.000	0.000	0.000
192	A	196	GLN	0	-0.035	-0.031	28.563	0.000	0.000	0.000	0.000	0.000	0.000
193	A	197	CYS	0	-0.042	-0.010	30.809	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	198	VAL	0	0.028	0.050	32.986	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	199	GLN	0	-0.058	-0.025	34.296	0.001	0.001	0.000	0.000	0.000	0.000
196	A	200	TYR	0	-0.049	-0.006	31.095	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	201	ASN	0	-0.028	-0.028	34.603	0.000	0.000	0.000	0.000	0.000	0.000
198	A	202	LYS	1	0.921	0.944	36.787	0.010	0.010	0.000	0.000	0.000	0.000
199	A	203	GLU	-1	-0.865	-0.929	39.949	-0.015	-0.015	0.000	0.000	0.000	0.000
200	A	204	VAL	0	-0.022	0.023	35.081	0.000	0.000	0.000	0.000	0.000	0.000
201	A	205	GLU	-1	-0.899	-0.960	38.478	-0.008	-0.008	0.000	0.000	0.000	0.000
202	A	206	VAL	0	-0.056	-0.023	33.640	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	207	THR	0	-0.049	-0.026	36.027	0.002	0.002	0.000	0.000	0.000	0.000
204	A	208	ILE	0	0.022	0.011	32.911	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	209	VAL	0	-0.056	-0.036	33.784	0.001	0.001	0.000	0.000	0.000	0.000
206	A	210	ASP	-1	-0.754	-0.886	32.154	0.012	0.012	0.000	0.000	0.000	0.000
207	A	211	LEU	0	-0.004	-0.007	34.288	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	212	PRO	0	0.005	-0.006	37.212	0.001	0.001	0.000	0.000	0.000	0.000
209	A	213	GLN	0	0.042	0.008	38.235	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	214	GLN	0	0.024	0.018	31.616	0.001	0.001	0.000	0.000	0.000	0.000
211	A	215	LEU	0	-0.045	-0.030	36.165	0.000	0.000	0.000	0.000	0.000	0.000
212	A	216	GLU	-1	-1.001	-0.995	38.206	0.016	0.016	0.000	0.000	0.000	0.000
213	A	217	MET	0	0.039	0.010	35.941	0.000	0.000	0.000	0.000	0.000	0.000
214	A	218	MET	0	-0.018	0.024	35.346	0.000	0.000	0.000	0.000	0.000	0.000
215	A	219	ARG	1	0.983	0.981	36.671	-0.009	-0.009	0.000	0.000	0.000	0.000
216	A	220	LYS	1	0.938	0.968	39.309	-0.021	-0.021	0.000	0.000	0.000	0.000
217	A	221	GLN	0	-0.033	-0.026	32.664	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	222	THR	0	0.009	0.015	36.228	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	223	ALA	0	-0.029	-0.016	37.996	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	224	GLY	0	-0.031	-0.012	41.433	0.001	0.001	0.000	0.000	0.000	0.000
221	A	225	LEU	0	0.003	0.021	35.992	0.000	0.000	0.000	0.000	0.000	0.000
222	A	226	SER	0	-0.029	-0.047	38.721	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	227	GLY	0	-0.008	-0.008	39.914	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	228	SER	0	0.001	-0.003	39.905	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	229	GLU	-1	-0.903	-0.953	40.856	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	230	ARG	1	0.779	0.893	39.001	0.009	0.009	0.000	0.000	0.000	0.000
227	A	231	ILE	0	-0.007	0.007	36.134	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	232	HIS	0	-0.077	-0.041	39.028	0.001	0.001	0.000	0.000	0.000	0.000
229	A	233	GLY	0	0.037	0.035	38.509	0.000	0.000	0.000	0.000	0.000	0.000
230	A	234	HIS	1	0.899	0.942	38.604	0.004	0.004	0.000	0.000	0.000	0.000
231	A	235	GLY	0	0.029	0.018	38.526	0.000	0.000	0.000	0.000	0.000	0.000
232	A	236	ALA	0	-0.056	-0.046	36.714	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	237	ASN	0	0.032	-0.008	36.972	0.001	0.001	0.000	0.000	0.000	0.000
234	A	238	LEU	0	0.035	0.015	31.299	0.001	0.001	0.000	0.000	0.000	0.000
235	A	239	LEU	0	0.066	0.015	33.672	0.001	0.001	0.000	0.000	0.000	0.000
236	A	240	ASP	-1	-0.820	-0.892	33.937	-0.010	-0.010	0.000	0.000	0.000	0.000
237	A	241	ARG	1	0.906	0.969	36.515	0.001	0.001	0.000	0.000	0.000	0.000
238	A	242	ASH	0	0.070	-0.002	39.089	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	243	VAL	0	0.529	0.750	36.007	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	244	PRO	0	-0.740	-0.687	36.941	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	245	PHE	0	0.120	-0.033	32.159	0.002	0.002	0.000	0.000	0.000	0.000
242	A	246	PRO	0	-0.048	-0.022	36.925	0.000	0.000	0.000	0.000	0.000	0.000
243	A	247	THR	0	0.058	0.011	37.938	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	248	GLY	0	-0.005	0.015	39.163	0.001	0.001	0.000	0.000	0.000	0.000
245	A	249	PHE	0	-0.005	-0.004	35.098	0.002	0.002	0.000	0.000	0.000	0.000
246	A	250	ASP	-1	-0.759	-0.843	35.043	-0.027	-0.027	0.000	0.000	0.000	0.000
247	A	251	ALA	0	-0.007	-0.004	30.390	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	252	VAL	0	0.020	0.015	29.419	0.004	0.004	0.000	0.000	0.000	0.000
249	A	253	TRP	0	-0.006	0.002	23.469	-0.009	-0.009	0.000	0.000	0.000	0.000
250	A	254	MET	0	0.028	0.017	24.800	0.006	0.006	0.000	0.000	0.000	0.000
251	A	255	SER	0	0.024	0.007	22.501	-0.010	-0.010	0.000	0.000	0.000	0.000
252	A	256	GLN	0	-0.013	-0.001	17.901	-0.006	-0.006	0.000	0.000	0.000	0.000
253	A	257	PHE	0	0.093	0.064	21.437	0.009	0.009	0.000	0.000	0.000	0.000
254	A	258	LEU	0	0.010	-0.034	22.794	-0.007	-0.007	0.000	0.000	0.000	0.000
255	A	259	ASP	-1	-0.805	-0.909	18.619	0.023	0.023	0.000	0.000	0.000	0.000
256	A	260	CYS	0	-0.070	0.008	20.401	0.010	0.010	0.000	0.000	0.000	0.000
257	A	261	PHE	0	-0.002	0.017	22.999	0.001	0.001	0.000	0.000	0.000	0.000
258	A	262	SER	0	-0.004	-0.012	22.805	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	263	GLU	-1	-0.782	-0.897	19.290	-0.070	-0.070	0.000	0.000	0.000	0.000
260	A	264	GLU	-1	-0.960	-0.978	23.363	-0.017	-0.017	0.000	0.000	0.000	0.000
261	A	265	GLU	-1	-0.845	-0.925	26.855	0.009	0.009	0.000	0.000	0.000	0.000
262	A	266	VAL	0	-0.010	-0.003	22.343	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	267	ILE	0	0.002	0.002	24.378	-0.004	-0.004	0.000	0.000	0.000	0.000
264	A	268	SER	0	-0.002	-0.017	27.046	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	269	ILE	0	-0.037	-0.024	27.963	0.000	0.000	0.000	0.000	0.000	0.000
266	A	270	LEU	0	0.035	0.016	23.802	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	271	THR	0	0.008	0.016	28.477	0.001	0.001	0.000	0.000	0.000	0.000
268	A	272	ARG	1	0.827	0.925	31.202	0.013	0.013	0.000	0.000	0.000	0.000
269	A	273	VAL	0	0.049	0.022	29.294	0.002	0.002	0.000	0.000	0.000	0.000
270	A	274	ALA	0	-0.074	-0.020	30.418	0.000	0.000	0.000	0.000	0.000	0.000
271	A	275	GLN	0	-0.068	-0.041	32.233	0.000	0.000	0.000	0.000	0.000	0.000
272	A	276	SER	0	-0.072	-0.037	33.949	0.002	0.002	0.000	0.000	0.000	0.000
273	A	277	ILE	0	-0.043	-0.013	31.126	0.001	0.001	0.000	0.000	0.000	0.000
274	A	278	GLY	0	0.062	0.041	35.382	0.001	0.001	0.000	0.000	0.000	0.000
275	A	279	LYS	1	0.886	0.932	34.159	0.033	0.033	0.000	0.000	0.000	0.000
276	A	280	ASP	-1	-0.885	-0.946	34.216	-0.036	-0.036	0.000	0.000	0.000	0.000
277	A	281	SER	0	-0.061	-0.044	33.115	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	282	LYS	1	0.848	0.945	27.774	0.048	0.048	0.000	0.000	0.000	0.000
279	A	283	VAL	0	-0.007	-0.013	25.843	0.005	0.005	0.000	0.000	0.000	0.000
280	A	284	TYR	0	-0.025	-0.028	23.692	-0.006	-0.006	0.000	0.000	0.000	0.000
281	A	285	ILE	0	0.026	0.012	20.088	0.008	0.008	0.000	0.000	0.000	0.000
282	A	286	MET	0	-0.027	-0.007	19.165	-0.016	-0.016	0.000	0.000	0.000	0.000
283	A	287	GLH	0	0.014	-0.002	16.480	0.020	0.020	0.000	0.000	0.000	0.000
284	A	288	THR	0	0.009	-0.011	13.593	-0.016	-0.016	0.000	0.000	0.000	0.000
285	A	289	LEU	0	-0.018	0.007	11.350	0.019	0.019	0.000	0.000	0.000	0.000
286	A	290	TRP	0	0.025	0.002	5.030	-0.038	-0.038	0.000	0.000	0.000	0.000
287	A	291	ASP	-1	-0.819	-0.874	5.997	-0.434	-0.434	0.000	0.000	0.000	0.000
288	A	292	ARG	1	0.823	0.913	5.589	0.020	0.020	0.000	0.000	0.000	0.000
289	A	293	GLN	0	-0.027	-0.012	6.087	0.188	0.188	0.000	0.000	0.000	0.000
290	A	294	ARG	1	0.842	0.924	6.010	-0.058	-0.058	0.000	0.000	0.000	0.000
291	A	295	TYR	0	-0.011	-0.015	6.490	-0.139	-0.139	0.000	0.000	0.000	0.000
292	A	296	GLU	-1	-0.790	-0.902	2.064	5.242	4.805	3.015	-1.040	-1.539	0.002
293	A	297	THR	0	0.038	0.012	4.220	0.193	0.257	-0.001	-0.013	-0.050	0.000
294	A	298	ALA	0	0.039	0.022	7.738	0.001	0.001	0.000	0.000	0.000	0.000
295	A	299	SER	0	0.010	0.000	4.571	-0.316	-0.224	-0.001	-0.005	-0.085	0.000
296	A	300	TYR	0	-0.033	-0.014	6.611	-0.041	-0.041	0.000	0.000	0.000	0.000
297	A	301	CYS	0	-0.034	-0.030	8.099	-0.178	-0.178	0.000	0.000	0.000	0.000
298	A	302	LEU	0	0.045	0.035	9.948	-0.045	-0.045	0.000	0.000	0.000	0.000
299	A	303	THR	0	-0.040	-0.024	8.653	-0.027	-0.027	0.000	0.000	0.000	0.000
300	A	304	GLN	0	-0.033	-0.020	11.451	-0.084	-0.084	0.000	0.000	0.000	0.000
301	A	305	ILE	0	0.011	0.011	14.078	-0.051	-0.051	0.000	0.000	0.000	0.000
302	A	306	SER	0	-0.042	-0.018	14.099	-0.052	-0.052	0.000	0.000	0.000	0.000
303	A	307	LEU	0	0.019	0.007	15.730	-0.025	-0.025	0.000	0.000	0.000	0.000
304	A	308	TYR	0	-0.024	0.002	18.864	-0.016	-0.016	0.000	0.000	0.000	0.000
305	A	309	PHE	0	0.043	0.021	18.323	-0.009	-0.009	0.000	0.000	0.000	0.000
306	A	310	THR	0	-0.029	0.009	20.118	-0.011	-0.011	0.000	0.000	0.000	0.000
307	A	311	ALA	0	0.011	-0.001	22.613	-0.009	-0.009	0.000	0.000	0.000	0.000
308	A	312	MET	0	-0.075	-0.024	24.796	-0.011	-0.011	0.000	0.000	0.000	0.000
309	A	313	ALA	0	-0.012	-0.025	25.759	0.000	0.000	0.000	0.000	0.000	0.000
310	A	314	ASN	0	0.010	0.000	23.259	-0.007	-0.007	0.000	0.000	0.000	0.000
311	A	315	GLY	0	0.045	0.031	25.770	-0.004	-0.004	0.000	0.000	0.000	0.000
312	A	316	ASN	0	0.016	-0.003	23.799	0.000	0.000	0.000	0.000	0.000	0.000
313	A	317	SER	0	0.019	-0.022	20.959	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	318	LYS	1	0.746	0.883	13.185	0.005	0.005	0.000	0.000	0.000	0.000
315	A	319	MET	0	0.032	0.032	13.599	-0.027	-0.027	0.000	0.000	0.000	0.000
316	A	320	PHE	0	0.015	-0.001	13.756	0.003	0.003	0.000	0.000	0.000	0.000
317	A	321	HIS	0	-0.038	0.002	8.224	0.124	0.124	0.000	0.000	0.000	0.000
318	A	322	SER	0	0.010	-0.052	10.207	0.035	0.035	0.000	0.000	0.000	0.000
319	A	323	ASP	-1	-0.849	-0.932	11.436	-0.441	-0.441	0.000	0.000	0.000	0.000
320	A	324	ASP	-1	-0.844	-0.914	14.060	-0.094	-0.094	0.000	0.000	0.000	0.000
321	A	325	LEU	0	-0.022	0.006	15.917	0.021	0.021	0.000	0.000	0.000	0.000
322	A	326	ILE	0	0.003	-0.016	14.505	0.017	0.017	0.000	0.000	0.000	0.000
323	A	327	ARG	1	0.808	0.896	17.133	0.131	0.131	0.000	0.000	0.000	0.000
324	A	328	CYS	0	-0.082	-0.058	19.997	0.020	0.020	0.000	0.000	0.000	0.000
325	A	329	ILE	0	-0.007	-0.013	20.330	0.013	0.013	0.000	0.000	0.000	0.000
326	A	330	GLU	-1	-0.895	-0.949	20.829	-0.126	-0.126	0.000	0.000	0.000	0.000
327	A	331	ASN	0	-0.085	-0.033	24.183	0.004	0.004	0.000	0.000	0.000	0.000
328	A	332	ALA	0	-0.041	-0.021	26.237	0.008	0.008	0.000	0.000	0.000	0.000
329	A	333	GLY	0	-0.037	-0.021	27.800	0.006	0.006	0.000	0.000	0.000	0.000
330	A	334	LEU	0	-0.065	-0.032	25.778	0.003	0.003	0.000	0.000	0.000	0.000
331	A	335	GLU	-1	-0.795	-0.885	23.881	-0.083	-0.083	0.000	0.000	0.000	0.000
332	A	336	VAL	0	0.044	0.005	18.485	0.008	0.008	0.000	0.000	0.000	0.000
333	A	337	GLH	0	-0.080	-0.054	21.684	0.004	0.004	0.000	0.000	0.000	0.000
334	A	338	GLU	-1	-0.852	-0.934	19.338	-0.095	-0.095	0.000	0.000	0.000	0.000
335	A	339	ILE	0	-0.061	-0.040	14.288	0.004	0.004	0.000	0.000	0.000	0.000
336	A	340	GLN	0	0.017	0.021	15.380	-0.008	-0.008	0.000	0.000	0.000	0.000
337	A	341	ASP	-1	-0.844	-0.902	11.827	-0.284	-0.284	0.000	0.000	0.000	0.000
338	A	342	ASN	0	0.021	0.008	10.807	0.030	0.030	0.000	0.000	0.000	0.000
339	A	343	ILE	0	0.032	0.021	13.509	0.020	0.020	0.000	0.000	0.000	0.000
340	A	344	GLY	0	0.117	0.034	16.137	0.003	0.003	0.000	0.000	0.000	0.000
341	A	345	LEU	0	-0.042	0.002	14.117	-0.011	-0.011	0.000	0.000	0.000	0.000
342	A	346	GLY	0	-0.108	-0.042	12.159	0.010	0.010	0.000	0.000	0.000	0.000
343	A	347	HIS	0	0.004	-0.011	13.119	0.002	0.002	0.000	0.000	0.000	0.000
344	A	348	SER	0	-0.007	-0.027	12.473	-0.009	-0.009	0.000	0.000	0.000	0.000
345	A	349	ILE	0	-0.046	-0.024	15.216	0.021	0.021	0.000	0.000	0.000	0.000
346	A	350	LEU	0	0.017	0.012	15.963	-0.015	-0.015	0.000	0.000	0.000	0.000
347	A	351	GLN	0	0.020	0.031	19.483	0.022	0.022	0.000	0.000	0.000	0.000
348	A	352	CYS	0	-0.017	0.012	22.564	-0.010	-0.010	0.000	0.000	0.000	0.000
349	A	353	ARG	1	0.797	0.888	24.527	0.078	0.078	0.000	0.000	0.000	0.000
350	A	354	LEU	0	0.044	0.027	27.821	-0.003	-0.003	0.000	0.000	0.000	0.000
351	A	355	LYS	1	0.959	0.982	28.040	0.059	0.059	0.000	0.000	0.000	0.000

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