FMO DATABASE

FMODB ID: GNK81

Calculation Name: 4U7U-I-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4U7U

Chain ID: I

ChEMBL ID:

UniProt ID: Q46898

Base Structure: X-ray

Registration Date: 2023-06-20

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	355
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5326738.54206
FMO2-HF: Nuclear repulsion	5187651.876563
FMO2-HF: Total energy	-139086.665497
FMO2-MP2: Total energy	-139487.268822

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(I:1:MET)

Summations of interaction energy for fragment #1(I: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.
-5.51	-2.058	3.401	-2.013	-4.842	0.003

Interaction energy analysis for fragmet #1(I:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.043 / 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	I	3	ASN	0	0.005	-0.003	3.883	0.753	2.164	-0.005	-0.621	-0.785	0.003
4	I	4	PHE	0	0.000	0.000	6.453	0.630	0.630	0.000	0.000	0.000	0.000
5	I	5	ILE	0	0.019	0.022	8.091	-0.175	-0.175	0.000	0.000	0.000	0.000
6	I	6	ASN	0	-0.027	-0.027	9.999	0.092	0.092	0.000	0.000	0.000	0.000
7	I	7	ILE	0	0.011	-0.001	13.275	0.026	0.026	0.000	0.000	0.000	0.000
8	I	8	HIS	0	0.031	0.014	15.064	0.002	0.002	0.000	0.000	0.000	0.000
9	I	9	VAL	0	-0.011	-0.004	18.857	0.014	0.014	0.000	0.000	0.000	0.000
10	I	10	LEU	0	-0.011	0.003	22.030	-0.011	-0.011	0.000	0.000	0.000	0.000
11	I	11	ILE	0	-0.024	-0.012	25.483	0.007	0.007	0.000	0.000	0.000	0.000
12	I	12	SER	0	0.012	0.005	27.879	-0.008	-0.008	0.000	0.000	0.000	0.000
13	I	13	HIS	1	0.862	0.925	30.809	-0.029	-0.029	0.000	0.000	0.000	0.000
14	I	14	SER	0	0.044	0.042	34.264	-0.004	-0.004	0.000	0.000	0.000	0.000
15	I	15	PRO	0	0.010	0.019	36.456	0.003	0.003	0.000	0.000	0.000	0.000
16	I	16	SER	0	0.038	0.009	37.642	-0.002	-0.002	0.000	0.000	0.000	0.000
17	I	17	CYS	0	-0.002	-0.011	39.278	0.003	0.003	0.000	0.000	0.000	0.000
18	I	18	LEU	0	-0.040	-0.001	34.169	0.003	0.003	0.000	0.000	0.000	0.000
19	I	19	ASN	0	-0.025	-0.036	34.029	0.000	0.000	0.000	0.000	0.000	0.000
20	I	20	ARG	1	0.946	0.973	36.490	-0.028	-0.028	0.000	0.000	0.000	0.000
21	I	21	ASP	-1	-0.853	-0.934	39.176	0.015	0.015	0.000	0.000	0.000	0.000
22	I	22	ASP	-1	-0.915	-0.961	41.320	0.014	0.014	0.000	0.000	0.000	0.000
23	I	23	MET	0	0.025	0.020	44.398	0.000	0.000	0.000	0.000	0.000	0.000
24	I	24	ASN	0	-0.066	-0.023	44.813	0.002	0.002	0.000	0.000	0.000	0.000
25	I	25	MET	0	0.045	0.037	43.526	0.000	0.000	0.000	0.000	0.000	0.000
26	I	26	GLN	0	-0.006	-0.009	36.274	0.005	0.005	0.000	0.000	0.000	0.000
27	I	27	LYS	1	0.869	0.930	35.802	-0.025	-0.025	0.000	0.000	0.000	0.000
28	I	28	ASP	-1	-0.770	-0.861	36.532	0.005	0.005	0.000	0.000	0.000	0.000
29	I	29	ALA	0	-0.011	0.004	33.693	0.000	0.000	0.000	0.000	0.000	0.000
30	I	30	ILE	0	0.027	0.019	35.709	0.001	0.001	0.000	0.000	0.000	0.000
31	I	31	PHE	0	-0.007	0.001	27.961	-0.002	-0.002	0.000	0.000	0.000	0.000
32	I	32	GLY	0	0.105	0.065	33.571	0.002	0.002	0.000	0.000	0.000	0.000
33	I	33	GLY	0	-0.054	-0.023	34.859	0.002	0.002	0.000	0.000	0.000	0.000
34	I	34	LYS	1	0.845	0.922	37.019	0.015	0.015	0.000	0.000	0.000	0.000
35	I	35	ARG	1	0.814	0.874	36.824	-0.004	-0.004	0.000	0.000	0.000	0.000
36	I	36	ARG	1	0.759	0.875	31.681	0.018	0.018	0.000	0.000	0.000	0.000
37	I	37	VAL	0	0.011	0.011	35.628	0.001	0.001	0.000	0.000	0.000	0.000
38	I	38	ARG	1	0.827	0.878	31.490	-0.006	-0.006	0.000	0.000	0.000	0.000
39	I	39	ILE	0	-0.052	-0.023	30.143	0.003	0.003	0.000	0.000	0.000	0.000
40	I	40	SER	0	0.016	-0.004	29.850	0.000	0.000	0.000	0.000	0.000	0.000
41	I	41	SER	0	0.061	0.015	25.438	0.006	0.006	0.000	0.000	0.000	0.000
42	I	42	GLN	0	0.059	0.027	26.931	0.010	0.010	0.000	0.000	0.000	0.000
43	I	43	SER	0	-0.023	-0.003	29.248	0.005	0.005	0.000	0.000	0.000	0.000
44	I	44	LEU	0	-0.003	0.009	25.447	0.004	0.004	0.000	0.000	0.000	0.000
45	I	45	LYS	1	0.915	0.964	22.720	-0.068	-0.068	0.000	0.000	0.000	0.000
46	I	46	ARG	1	0.922	0.963	26.114	-0.050	-0.050	0.000	0.000	0.000	0.000
47	I	47	ALA	0	-0.006	-0.005	28.919	0.003	0.003	0.000	0.000	0.000	0.000
48	I	48	MET	0	0.036	0.012	22.058	0.005	0.005	0.000	0.000	0.000	0.000
49	I	49	ARG	1	0.882	0.943	26.096	-0.089	-0.089	0.000	0.000	0.000	0.000
50	I	50	LYS	1	0.860	0.912	27.050	-0.087	-0.087	0.000	0.000	0.000	0.000
51	I	51	SER	0	0.019	0.032	26.752	-0.003	-0.003	0.000	0.000	0.000	0.000
52	I	52	GLY	0	0.026	0.004	28.520	0.005	0.005	0.000	0.000	0.000	0.000
53	I	53	TYR	0	0.026	-0.008	20.452	-0.001	-0.001	0.000	0.000	0.000	0.000
54	I	54	TYR	0	0.047	-0.017	22.655	0.017	0.017	0.000	0.000	0.000	0.000
55	I	55	ALA	0	-0.032	-0.020	24.450	0.009	0.009	0.000	0.000	0.000	0.000
56	I	56	GLN	0	-0.050	-0.010	25.600	0.000	0.000	0.000	0.000	0.000	0.000
57	I	57	ASN	0	-0.069	-0.039	20.776	0.012	0.012	0.000	0.000	0.000	0.000
58	I	58	ILE	0	-0.049	-0.013	18.707	0.029	0.029	0.000	0.000	0.000	0.000
59	I	59	GLY	0	0.054	0.036	21.391	0.005	0.005	0.000	0.000	0.000	0.000
60	I	60	GLU	-1	-0.844	-0.910	24.504	0.089	0.089	0.000	0.000	0.000	0.000
61	I	61	SER	0	-0.043	-0.005	25.508	0.008	0.008	0.000	0.000	0.000	0.000
62	I	62	SER	0	0.004	-0.033	26.951	-0.011	-0.011	0.000	0.000	0.000	0.000
63	I	63	LEU	0	-0.015	0.003	28.542	-0.005	-0.005	0.000	0.000	0.000	0.000
64	I	64	ARG	1	0.791	0.868	25.708	-0.102	-0.102	0.000	0.000	0.000	0.000
65	I	65	THR	0	0.018	0.006	33.000	-0.005	-0.005	0.000	0.000	0.000	0.000
66	I	66	ILE	0	0.039	0.025	36.445	0.001	0.001	0.000	0.000	0.000	0.000
67	I	67	HIS	0	0.024	0.021	39.216	-0.003	-0.003	0.000	0.000	0.000	0.000
68	I	68	LEU	0	0.036	0.017	38.380	0.002	0.002	0.000	0.000	0.000	0.000
69	I	69	ALA	0	0.033	0.029	41.334	0.001	0.001	0.000	0.000	0.000	0.000
70	I	70	GLN	0	0.008	0.000	42.169	0.002	0.002	0.000	0.000	0.000	0.000
71	I	71	LEU	0	-0.040	-0.020	35.417	0.002	0.002	0.000	0.000	0.000	0.000
72	I	72	ARG	1	0.796	0.855	39.205	-0.034	-0.034	0.000	0.000	0.000	0.000
73	I	73	ASP	-1	-0.783	-0.859	41.408	0.041	0.041	0.000	0.000	0.000	0.000
74	I	74	VAL	0	-0.022	-0.014	37.186	0.001	0.001	0.000	0.000	0.000	0.000
75	I	75	LEU	0	-0.036	-0.027	34.605	0.004	0.004	0.000	0.000	0.000	0.000
76	I	76	ARG	1	0.731	0.821	38.162	-0.038	-0.038	0.000	0.000	0.000	0.000
77	I	77	GLN	0	-0.037	-0.015	40.854	-0.001	-0.001	0.000	0.000	0.000	0.000
78	I	78	LYS	1	0.782	0.883	32.040	-0.087	-0.087	0.000	0.000	0.000	0.000
79	I	79	LEU	0	-0.021	-0.011	33.258	0.006	0.006	0.000	0.000	0.000	0.000
80	I	80	GLY	0	0.043	0.028	37.363	-0.001	-0.001	0.000	0.000	0.000	0.000
81	I	81	GLU	-1	-0.925	-0.954	38.186	0.060	0.060	0.000	0.000	0.000	0.000
82	I	82	ARG	1	0.789	0.891	29.668	-0.087	-0.087	0.000	0.000	0.000	0.000
83	I	83	PHE	0	-0.011	-0.024	33.357	0.001	0.001	0.000	0.000	0.000	0.000
84	I	84	ASP	-1	-0.735	-0.851	39.488	0.038	0.038	0.000	0.000	0.000	0.000
85	I	85	GLN	0	0.027	0.012	42.221	0.002	0.002	0.000	0.000	0.000	0.000
86	I	86	LYS	1	0.848	0.904	43.070	-0.036	-0.036	0.000	0.000	0.000	0.000
87	I	87	ILE	0	0.044	0.029	38.152	0.000	0.000	0.000	0.000	0.000	0.000
88	I	88	ILE	0	-0.002	0.024	38.164	0.002	0.002	0.000	0.000	0.000	0.000
89	I	89	ASP	-1	-0.777	-0.875	39.303	0.043	0.043	0.000	0.000	0.000	0.000
90	I	90	LYS	1	0.903	0.950	40.326	-0.037	-0.037	0.000	0.000	0.000	0.000
91	I	91	THR	0	0.028	-0.014	34.677	0.001	0.001	0.000	0.000	0.000	0.000
92	I	92	LEU	0	0.000	0.007	36.997	0.001	0.001	0.000	0.000	0.000	0.000
93	I	93	ALA	0	0.009	0.024	38.202	0.000	0.000	0.000	0.000	0.000	0.000
94	I	94	LEU	0	-0.023	-0.011	37.214	-0.002	-0.002	0.000	0.000	0.000	0.000
95	I	95	LEU	0	-0.013	-0.004	32.278	-0.001	-0.001	0.000	0.000	0.000	0.000
96	I	96	SER	0	-0.044	-0.044	35.217	-0.001	-0.001	0.000	0.000	0.000	0.000
97	I	97	GLY	0	0.004	0.008	37.637	-0.003	-0.003	0.000	0.000	0.000	0.000
98	I	98	LYS	1	0.754	0.881	40.181	-0.036	-0.036	0.000	0.000	0.000	0.000
99	I	99	SER	0	0.030	0.012	43.171	0.002	0.002	0.000	0.000	0.000	0.000
100	I	100	VAL	0	-0.029	-0.009	41.598	0.001	0.001	0.000	0.000	0.000	0.000
101	I	101	ASP	-1	-0.828	-0.909	45.052	0.029	0.029	0.000	0.000	0.000	0.000
102	I	102	GLU	-1	-0.789	-0.899	47.805	0.035	0.035	0.000	0.000	0.000	0.000
103	I	103	ALA	0	-0.040	0.007	49.806	-0.001	-0.001	0.000	0.000	0.000	0.000
104	I	104	GLU	-1	-0.877	-0.926	49.247	0.027	0.027	0.000	0.000	0.000	0.000
105	I	105	LYS	1	0.823	0.890	47.997	-0.025	-0.025	0.000	0.000	0.000	0.000
106	I	106	ILE	0	0.038	0.032	44.321	-0.001	-0.001	0.000	0.000	0.000	0.000
107	I	107	SER	0	-0.035	-0.022	43.068	0.002	0.002	0.000	0.000	0.000	0.000
108	I	108	ALA	0	0.016	0.009	38.217	-0.001	-0.001	0.000	0.000	0.000	0.000
109	I	109	ASP	-1	-0.736	-0.815	38.234	0.030	0.030	0.000	0.000	0.000	0.000
110	I	110	ALA	0	0.014	0.002	36.037	-0.002	-0.002	0.000	0.000	0.000	0.000
111	I	111	VAL	0	-0.049	-0.023	34.479	0.003	0.003	0.000	0.000	0.000	0.000
112	I	112	THR	0	0.006	0.015	32.133	0.001	0.001	0.000	0.000	0.000	0.000
113	I	113	PRO	0	-0.040	-0.042	28.278	0.001	0.001	0.000	0.000	0.000	0.000
114	I	114	TRP	0	0.060	0.039	29.511	0.006	0.006	0.000	0.000	0.000	0.000
115	I	115	VAL	0	0.031	0.005	25.570	0.003	0.003	0.000	0.000	0.000	0.000
116	I	116	VAL	0	0.028	0.016	28.875	-0.001	-0.001	0.000	0.000	0.000	0.000
117	I	117	GLY	0	0.037	0.025	27.206	-0.003	-0.003	0.000	0.000	0.000	0.000
118	I	118	GLU	-1	-0.757	-0.872	25.513	0.118	0.118	0.000	0.000	0.000	0.000
119	I	119	ILE	0	-0.019	-0.015	27.563	-0.005	-0.005	0.000	0.000	0.000	0.000
120	I	120	ALA	0	0.034	0.015	30.447	-0.005	-0.005	0.000	0.000	0.000	0.000
121	I	121	TRP	0	0.085	0.047	25.900	-0.006	-0.006	0.000	0.000	0.000	0.000
122	I	122	PHE	0	0.021	-0.011	28.577	-0.004	-0.004	0.000	0.000	0.000	0.000
123	I	123	CYS	0	-0.064	-0.018	31.628	-0.005	-0.005	0.000	0.000	0.000	0.000
124	I	124	GLU	-1	-0.823	-0.892	30.215	0.084	0.084	0.000	0.000	0.000	0.000
125	I	125	GLN	0	-0.039	-0.022	29.717	-0.007	-0.007	0.000	0.000	0.000	0.000
126	I	126	VAL	0	-0.029	-0.014	33.171	-0.005	-0.005	0.000	0.000	0.000	0.000
127	I	127	ALA	0	0.012	0.001	36.673	-0.004	-0.004	0.000	0.000	0.000	0.000
128	I	128	LYS	1	0.899	0.963	30.816	-0.071	-0.071	0.000	0.000	0.000	0.000
129	I	129	ALA	0	-0.005	-0.007	36.596	-0.003	-0.003	0.000	0.000	0.000	0.000
130	I	130	GLU	-1	-0.968	-0.983	38.121	0.035	0.035	0.000	0.000	0.000	0.000
131	I	131	ALA	0	-0.030	-0.010	39.918	-0.003	-0.003	0.000	0.000	0.000	0.000
132	I	132	ASP	-1	-0.931	-0.970	36.915	0.044	0.044	0.000	0.000	0.000	0.000
133	I	133	ASN	0	-0.087	-0.040	40.494	-0.002	-0.002	0.000	0.000	0.000	0.000
134	I	134	LEU	0	-0.040	-0.013	36.369	-0.002	-0.002	0.000	0.000	0.000	0.000
135	I	135	ASP	-1	-0.783	-0.886	40.465	0.029	0.029	0.000	0.000	0.000	0.000
136	I	136	ASP	-1	-0.781	-0.902	39.163	0.034	0.034	0.000	0.000	0.000	0.000
137	I	137	LYS	1	0.778	0.877	38.004	-0.025	-0.025	0.000	0.000	0.000	0.000
138	I	138	LYS	1	0.970	0.982	37.374	-0.024	-0.024	0.000	0.000	0.000	0.000
139	I	139	LEU	0	0.012	0.022	33.935	0.002	0.002	0.000	0.000	0.000	0.000
140	I	140	LEU	0	-0.002	-0.018	32.774	0.004	0.004	0.000	0.000	0.000	0.000
141	I	141	LYS	1	0.789	0.878	32.044	-0.032	-0.032	0.000	0.000	0.000	0.000
142	I	142	VAL	0	0.010	-0.009	31.381	0.003	0.003	0.000	0.000	0.000	0.000
143	I	143	LEU	0	-0.019	-0.009	29.026	0.006	0.006	0.000	0.000	0.000	0.000
144	I	144	LYS	1	0.794	0.872	27.685	-0.031	-0.031	0.000	0.000	0.000	0.000
145	I	145	GLU	-1	-0.851	-0.898	26.552	0.042	0.042	0.000	0.000	0.000	0.000
146	I	146	ASP	-1	-0.856	-0.923	22.137	0.138	0.138	0.000	0.000	0.000	0.000
147	I	147	ILE	0	0.022	0.002	22.348	0.001	0.001	0.000	0.000	0.000	0.000
148	I	148	ALA	0	-0.001	0.010	18.211	0.011	0.011	0.000	0.000	0.000	0.000
149	I	149	ALA	0	0.020	-0.006	20.121	0.017	0.017	0.000	0.000	0.000	0.000
150	I	150	ILE	0	-0.059	-0.012	22.146	0.000	0.000	0.000	0.000	0.000	0.000
151	I	151	ARG	1	0.851	0.905	19.283	-0.134	-0.134	0.000	0.000	0.000	0.000
152	I	152	VAL	0	0.040	0.041	18.175	0.017	0.017	0.000	0.000	0.000	0.000
153	I	153	ASN	0	-0.034	-0.019	19.809	0.005	0.005	0.000	0.000	0.000	0.000
154	I	154	LEU	0	-0.064	-0.025	20.197	-0.013	-0.013	0.000	0.000	0.000	0.000
155	I	155	GLN	0	-0.026	-0.028	16.471	0.013	0.013	0.000	0.000	0.000	0.000
156	I	156	GLN	0	-0.014	-0.004	19.742	0.007	0.007	0.000	0.000	0.000	0.000
157	I	157	GLY	0	-0.021	-0.025	22.340	-0.020	-0.020	0.000	0.000	0.000	0.000
158	I	158	VAL	0	0.078	0.053	18.010	-0.006	-0.006	0.000	0.000	0.000	0.000
159	I	159	ASP	-1	-0.720	-0.810	20.353	0.126	0.126	0.000	0.000	0.000	0.000
160	I	160	ILE	0	-0.047	0.003	22.862	-0.013	-0.013	0.000	0.000	0.000	0.000
161	I	161	ALA	0	0.047	0.038	17.769	-0.009	-0.009	0.000	0.000	0.000	0.000
162	I	162	LEU	0	0.021	0.023	16.520	0.010	0.010	0.000	0.000	0.000	0.000
163	I	163	SER	0	-0.134	-0.103	19.038	-0.029	-0.029	0.000	0.000	0.000	0.000
164	I	164	GLY	0	0.108	0.051	22.133	-0.021	-0.021	0.000	0.000	0.000	0.000
165	I	165	ARG	1	0.698	0.806	23.328	-0.106	-0.106	0.000	0.000	0.000	0.000
166	I	166	MET	0	-0.004	0.016	26.164	-0.002	-0.002	0.000	0.000	0.000	0.000
167	I	167	ALA	0	0.030	0.008	28.831	0.002	0.002	0.000	0.000	0.000	0.000
168	I	168	THR	0	-0.033	-0.044	32.056	-0.002	-0.002	0.000	0.000	0.000	0.000
169	I	169	SER	0	-0.034	-0.053	34.999	-0.003	-0.003	0.000	0.000	0.000	0.000
170	I	170	GLY	0	0.077	0.036	35.550	0.003	0.003	0.000	0.000	0.000	0.000
171	I	171	MET	0	0.002	0.000	33.529	-0.001	-0.001	0.000	0.000	0.000	0.000
172	I	172	MET	0	0.011	0.027	28.743	0.005	0.005	0.000	0.000	0.000	0.000
173	I	173	THR	0	-0.064	-0.035	30.370	0.003	0.003	0.000	0.000	0.000	0.000
174	I	174	GLU	-1	-0.819	-0.902	29.415	0.033	0.033	0.000	0.000	0.000	0.000
175	I	175	LEU	0	0.039	0.023	27.720	0.005	0.005	0.000	0.000	0.000	0.000
176	I	176	GLY	0	0.010	0.007	26.945	0.012	0.012	0.000	0.000	0.000	0.000
177	I	177	LYS	1	0.795	0.917	25.298	-0.037	-0.037	0.000	0.000	0.000	0.000
178	I	178	VAL	0	-0.013	-0.004	20.723	0.011	0.011	0.000	0.000	0.000	0.000
179	I	179	ASP	-1	-0.815	-0.898	19.274	0.040	0.040	0.000	0.000	0.000	0.000
180	I	180	GLY	0	-0.031	-0.013	19.449	0.030	0.030	0.000	0.000	0.000	0.000
181	I	181	ALA	0	0.025	0.028	14.566	-0.019	-0.019	0.000	0.000	0.000	0.000
182	I	182	MET	0	-0.057	-0.024	15.084	0.002	0.002	0.000	0.000	0.000	0.000
183	I	183	SER	0	-0.013	0.012	17.038	-0.025	-0.025	0.000	0.000	0.000	0.000
184	I	184	ILE	0	-0.034	-0.039	18.642	0.008	0.008	0.000	0.000	0.000	0.000
185	I	185	ALA	0	0.018	0.017	21.399	-0.005	-0.005	0.000	0.000	0.000	0.000
186	I	186	HIS	0	-0.026	-0.012	24.134	0.010	0.010	0.000	0.000	0.000	0.000
187	I	187	ALA	0	0.019	0.024	27.172	-0.005	-0.005	0.000	0.000	0.000	0.000
188	I	188	ILE	0	0.021	-0.001	28.018	0.001	0.001	0.000	0.000	0.000	0.000
189	I	189	THR	0	-0.012	-0.002	29.587	0.000	0.000	0.000	0.000	0.000	0.000
190	I	190	THR	0	-0.010	-0.016	28.244	-0.004	-0.004	0.000	0.000	0.000	0.000
191	I	191	HIS	0	0.054	0.040	30.878	-0.002	-0.002	0.000	0.000	0.000	0.000
192	I	192	GLN	0	0.021	0.014	34.657	-0.001	-0.001	0.000	0.000	0.000	0.000
193	I	193	VAL	0	-0.036	-0.013	37.169	0.002	0.002	0.000	0.000	0.000	0.000
194	I	194	ASP	-1	-0.795	-0.887	39.688	0.002	0.002	0.000	0.000	0.000	0.000
195	I	195	SER	0	0.039	0.023	42.740	-0.001	-0.001	0.000	0.000	0.000	0.000
196	I	196	ASP	-1	-0.897	-0.944	41.777	-0.011	-0.011	0.000	0.000	0.000	0.000
197	I	197	ILE	0	0.015	0.000	44.509	0.000	0.000	0.000	0.000	0.000	0.000
198	I	198	ASP	-1	-0.791	-0.858	48.304	-0.005	-0.005	0.000	0.000	0.000	0.000
199	I	199	TRP	0	-0.021	-0.038	49.421	0.001	0.001	0.000	0.000	0.000	0.000
200	I	200	PHE	0	-0.046	-0.003	53.757	0.001	0.001	0.000	0.000	0.000	0.000
201	I	201	THR	0	0.004	-0.037	54.326	0.000	0.000	0.000	0.000	0.000	0.000
202	I	202	ALA	0	-0.029	-0.006	52.793	0.000	0.000	0.000	0.000	0.000	0.000
203	I	203	VAL	0	-0.042	-0.024	54.862	0.001	0.001	0.000	0.000	0.000	0.000
204	I	204	ASP	-1	-0.921	-0.956	58.373	-0.003	-0.003	0.000	0.000	0.000	0.000
205	I	205	ASP	-1	-0.954	-0.980	55.482	-0.004	-0.004	0.000	0.000	0.000	0.000
206	I	206	LEU	0	-0.177	-0.066	56.201	0.001	0.001	0.000	0.000	0.000	0.000
207	I	215	GLY	0	0.035	0.021	41.691	-0.001	-0.001	0.000	0.000	0.000	0.000
208	I	216	THR	0	-0.069	-0.039	41.707	0.001	0.001	0.000	0.000	0.000	0.000
209	I	217	GLN	0	-0.010	-0.013	40.461	0.000	0.000	0.000	0.000	0.000	0.000
210	I	218	GLU	-1	-0.823	-0.882	36.059	0.018	0.018	0.000	0.000	0.000	0.000
211	I	219	PHE	0	0.062	0.013	40.318	-0.001	-0.001	0.000	0.000	0.000	0.000
212	I	220	SER	0	-0.010	-0.009	41.435	0.001	0.001	0.000	0.000	0.000	0.000
213	I	221	SER	0	-0.032	-0.036	36.285	0.005	0.005	0.000	0.000	0.000	0.000
214	I	222	GLY	0	0.046	0.020	35.411	-0.003	-0.003	0.000	0.000	0.000	0.000
215	I	223	VAL	0	-0.003	0.003	29.588	0.005	0.005	0.000	0.000	0.000	0.000
216	I	224	PHE	0	-0.011	-0.016	29.240	-0.005	-0.005	0.000	0.000	0.000	0.000
217	I	225	TYR	0	0.039	0.026	20.059	0.003	0.003	0.000	0.000	0.000	0.000
218	I	226	ARG	1	0.746	0.834	23.171	-0.061	-0.061	0.000	0.000	0.000	0.000
219	I	227	TYR	0	0.019	0.021	15.777	0.011	0.011	0.000	0.000	0.000	0.000
220	I	228	ALA	0	0.005	-0.011	18.110	0.008	0.008	0.000	0.000	0.000	0.000
221	I	229	ASN	0	-0.044	-0.017	13.559	-0.007	-0.007	0.000	0.000	0.000	0.000
222	I	230	ILE	0	0.018	0.007	11.579	0.011	0.011	0.000	0.000	0.000	0.000
223	I	231	ASN	0	0.072	0.049	10.835	0.017	0.017	0.000	0.000	0.000	0.000
224	I	232	LEU	0	0.025	0.003	6.133	0.076	0.076	0.000	0.000	0.000	0.000
225	I	233	ALA	0	0.047	0.031	8.016	0.128	0.128	0.000	0.000	0.000	0.000
226	I	234	GLN	0	-0.022	-0.015	9.526	-0.054	-0.054	0.000	0.000	0.000	0.000
227	I	235	LEU	0	-0.020	-0.020	11.966	-0.038	-0.038	0.000	0.000	0.000	0.000
228	I	236	GLN	0	-0.051	-0.039	6.840	0.457	0.457	0.000	0.000	0.000	0.000
229	I	237	GLU	-1	-0.895	-0.930	11.688	0.138	0.138	0.000	0.000	0.000	0.000
230	I	238	ASN	0	-0.059	-0.052	14.504	-0.058	-0.058	0.000	0.000	0.000	0.000
231	I	239	LEU	0	-0.044	-0.026	13.936	-0.043	-0.043	0.000	0.000	0.000	0.000
232	I	240	GLY	0	0.019	0.008	16.502	-0.007	-0.007	0.000	0.000	0.000	0.000
233	I	241	GLY	0	-0.025	-0.006	12.901	-0.029	-0.029	0.000	0.000	0.000	0.000
234	I	242	ALA	0	-0.027	0.004	11.877	0.018	0.018	0.000	0.000	0.000	0.000
235	I	243	SER	0	0.059	0.018	7.463	0.182	0.182	0.000	0.000	0.000	0.000
236	I	244	ARG	1	0.867	0.910	2.631	-6.040	-4.841	3.370	-1.178	-3.391	0.000
237	I	245	GLU	-1	-0.899	-0.949	6.035	0.456	0.456	0.000	0.000	0.000	0.000
238	I	246	GLN	0	0.024	0.017	7.907	-0.062	-0.062	0.000	0.000	0.000	0.000
239	I	247	ALA	0	0.004	0.006	8.822	-0.098	-0.098	0.000	0.000	0.000	0.000
240	I	248	LEU	0	0.005	0.004	6.201	-0.143	-0.143	0.000	0.000	0.000	0.000
241	I	249	GLU	-1	-0.754	-0.837	10.202	0.203	0.203	0.000	0.000	0.000	0.000
242	I	250	ILE	0	0.006	0.004	13.243	-0.082	-0.082	0.000	0.000	0.000	0.000
243	I	251	ALA	0	0.000	-0.010	11.979	-0.076	-0.076	0.000	0.000	0.000	0.000
244	I	252	THR	0	-0.017	-0.022	13.275	-0.083	-0.083	0.000	0.000	0.000	0.000
245	I	253	HIS	0	0.020	0.021	15.428	-0.079	-0.079	0.000	0.000	0.000	0.000
246	I	254	VAL	0	-0.021	-0.009	16.669	-0.044	-0.044	0.000	0.000	0.000	0.000
247	I	255	VAL	0	-0.019	-0.014	14.716	-0.043	-0.043	0.000	0.000	0.000	0.000
248	I	256	HIS	0	0.057	0.043	17.898	-0.020	-0.020	0.000	0.000	0.000	0.000
249	I	257	MET	0	-0.036	0.004	20.969	-0.028	-0.028	0.000	0.000	0.000	0.000
250	I	258	LEU	0	-0.006	0.002	19.620	-0.020	-0.020	0.000	0.000	0.000	0.000
251	I	259	ALA	0	0.015	0.014	21.684	-0.020	-0.020	0.000	0.000	0.000	0.000
252	I	260	THR	0	-0.061	-0.050	23.502	-0.009	-0.009	0.000	0.000	0.000	0.000
253	I	261	GLU	-1	-0.874	-0.930	26.141	0.091	0.091	0.000	0.000	0.000	0.000
254	I	262	VAL	0	-0.022	-0.017	28.151	-0.007	-0.007	0.000	0.000	0.000	0.000
255	I	263	PRO	0	-0.034	-0.010	30.832	0.001	0.001	0.000	0.000	0.000	0.000
256	I	264	GLY	0	-0.010	0.000	33.396	-0.004	-0.004	0.000	0.000	0.000	0.000
257	I	265	ALA	0	0.026	0.005	35.758	0.003	0.003	0.000	0.000	0.000	0.000
258	I	266	LYS	1	0.837	0.933	36.078	-0.034	-0.034	0.000	0.000	0.000	0.000
259	I	267	GLN	0	0.053	0.018	33.047	0.003	0.003	0.000	0.000	0.000	0.000
260	I	268	ARG	1	0.755	0.827	28.097	-0.066	-0.066	0.000	0.000	0.000	0.000
261	I	269	THR	0	-0.026	-0.033	32.725	0.002	0.002	0.000	0.000	0.000	0.000
262	I	270	TYR	0	0.005	0.013	32.717	-0.002	-0.002	0.000	0.000	0.000	0.000
263	I	271	ALA	0	-0.019	-0.011	32.139	0.003	0.003	0.000	0.000	0.000	0.000
264	I	272	ALA	0	-0.022	-0.002	33.024	0.004	0.004	0.000	0.000	0.000	0.000
265	I	273	PHE	0	-0.014	-0.001	34.113	-0.001	-0.001	0.000	0.000	0.000	0.000
266	I	274	ASN	0	0.064	0.042	29.192	0.002	0.002	0.000	0.000	0.000	0.000
267	I	275	PRO	0	0.012	0.028	25.759	-0.001	-0.001	0.000	0.000	0.000	0.000
268	I	276	ALA	0	0.023	-0.010	24.343	0.003	0.003	0.000	0.000	0.000	0.000
269	I	277	ASP	-1	-0.794	-0.858	26.405	0.045	0.045	0.000	0.000	0.000	0.000
270	I	278	MET	0	-0.009	0.002	20.622	-0.002	-0.002	0.000	0.000	0.000	0.000
271	I	279	VAL	0	-0.008	-0.006	18.179	0.001	0.001	0.000	0.000	0.000	0.000
272	I	280	MET	0	-0.010	0.007	14.794	0.004	0.004	0.000	0.000	0.000	0.000
273	I	281	VAL	0	-0.024	-0.008	11.718	-0.001	-0.001	0.000	0.000	0.000	0.000
274	I	282	ASN	0	-0.023	-0.025	9.989	0.006	0.006	0.000	0.000	0.000	0.000
275	I	283	PHE	0	0.012	0.020	5.425	0.096	0.096	0.000	0.000	0.000	0.000
276	I	284	SER	0	-0.014	-0.024	7.536	-0.088	-0.088	0.000	0.000	0.000	0.000
277	I	285	ASP	-1	-0.802	-0.906	6.102	-2.722	-2.722	0.000	0.000	0.000	0.000
278	I	286	MET	0	0.002	0.003	8.883	0.189	0.189	0.000	0.000	0.000	0.000
279	I	287	PRO	0	-0.045	0.021	12.618	-0.013	-0.013	0.000	0.000	0.000	0.000
280	I	288	LEU	0	0.033	0.008	14.034	0.023	0.023	0.000	0.000	0.000	0.000
281	I	289	SER	0	-0.032	-0.025	16.357	0.023	0.023	0.000	0.000	0.000	0.000
282	I	290	MET	0	0.031	0.017	17.227	-0.007	-0.007	0.000	0.000	0.000	0.000
283	I	291	ALA	0	0.010	0.009	21.222	0.009	0.009	0.000	0.000	0.000	0.000
284	I	292	ASN	0	0.008	-0.011	24.379	0.015	0.015	0.000	0.000	0.000	0.000
285	I	293	ALA	0	-0.017	0.005	24.218	0.000	0.000	0.000	0.000	0.000	0.000
286	I	294	PHE	0	-0.035	-0.022	24.761	0.006	0.006	0.000	0.000	0.000	0.000
287	I	295	GLU	-1	-0.864	-0.928	29.107	-0.038	-0.038	0.000	0.000	0.000	0.000
288	I	296	LYS	1	0.980	0.982	30.752	0.037	0.037	0.000	0.000	0.000	0.000
289	I	297	ALA	0	-0.031	-0.003	32.654	0.001	0.001	0.000	0.000	0.000	0.000
290	I	298	VAL	0	-0.029	-0.019	30.717	0.000	0.000	0.000	0.000	0.000	0.000
291	I	299	LYS	1	0.842	0.917	33.890	0.014	0.014	0.000	0.000	0.000	0.000
292	I	300	ALA	0	-0.009	-0.005	36.090	0.000	0.000	0.000	0.000	0.000	0.000
293	I	301	LYS	1	0.854	0.922	33.908	0.007	0.007	0.000	0.000	0.000	0.000
294	I	302	ASP	-1	-0.845	-0.914	37.450	0.013	0.013	0.000	0.000	0.000	0.000
295	I	303	GLY	0	0.056	0.043	36.664	0.002	0.002	0.000	0.000	0.000	0.000
296	I	304	PHE	0	0.012	-0.031	33.969	-0.004	-0.004	0.000	0.000	0.000	0.000
297	I	305	LEU	0	0.010	0.030	28.667	-0.003	-0.003	0.000	0.000	0.000	0.000
298	I	306	GLN	0	0.081	0.029	30.099	-0.003	-0.003	0.000	0.000	0.000	0.000
299	I	307	PRO	0	-0.044	-0.022	30.436	-0.004	-0.004	0.000	0.000	0.000	0.000
300	I	308	SER	0	0.008	0.000	28.403	-0.006	-0.006	0.000	0.000	0.000	0.000
301	I	309	ILE	0	0.038	0.009	25.043	-0.006	-0.006	0.000	0.000	0.000	0.000
302	I	310	GLN	0	-0.002	0.007	25.737	-0.004	-0.004	0.000	0.000	0.000	0.000
303	I	311	ALA	0	-0.022	-0.011	27.059	-0.007	-0.007	0.000	0.000	0.000	0.000
304	I	312	PHE	0	-0.002	-0.022	18.713	-0.010	-0.010	0.000	0.000	0.000	0.000
305	I	313	ASN	0	0.051	0.019	22.059	-0.013	-0.013	0.000	0.000	0.000	0.000
306	I	314	GLN	0	0.062	0.032	22.542	-0.014	-0.014	0.000	0.000	0.000	0.000
307	I	315	TYR	0	-0.062	-0.016	22.088	-0.011	-0.011	0.000	0.000	0.000	0.000
308	I	316	TRP	0	0.096	0.026	13.004	-0.009	-0.009	0.000	0.000	0.000	0.000
309	I	317	ASP	-1	-0.757	-0.849	19.125	-0.102	-0.102	0.000	0.000	0.000	0.000
310	I	318	ARG	1	0.839	0.902	20.647	0.058	0.058	0.000	0.000	0.000	0.000
311	I	319	VAL	0	-0.015	-0.001	17.810	-0.011	-0.011	0.000	0.000	0.000	0.000
312	I	320	ALA	0	0.019	-0.001	15.972	-0.028	-0.028	0.000	0.000	0.000	0.000
313	I	321	ASN	0	-0.034	-0.016	16.911	-0.024	-0.024	0.000	0.000	0.000	0.000
314	I	322	GLY	0	-0.002	0.001	19.571	-0.013	-0.013	0.000	0.000	0.000	0.000
315	I	323	TYR	0	-0.053	-0.033	17.048	0.004	0.004	0.000	0.000	0.000	0.000
316	I	324	GLY	0	0.018	0.024	15.687	-0.049	-0.049	0.000	0.000	0.000	0.000
317	I	325	LEU	0	-0.021	-0.003	12.474	-0.076	-0.076	0.000	0.000	0.000	0.000
318	I	326	ASN	0	-0.063	-0.032	10.991	0.091	0.091	0.000	0.000	0.000	0.000
319	I	327	GLY	0	0.017	0.018	7.191	-0.137	-0.137	0.000	0.000	0.000	0.000
320	I	328	ALA	0	0.021	0.010	6.260	0.206	0.206	0.000	0.000	0.000	0.000
321	I	329	ALA	0	0.004	-0.015	7.871	-0.021	-0.021	0.000	0.000	0.000	0.000
322	I	330	ALA	0	0.025	0.024	11.269	0.036	0.036	0.000	0.000	0.000	0.000
323	I	331	GLN	0	0.009	-0.005	14.181	-0.014	-0.014	0.000	0.000	0.000	0.000
324	I	332	PHE	0	-0.025	-0.002	17.847	0.012	0.012	0.000	0.000	0.000	0.000
325	I	333	SER	0	0.058	0.001	20.958	-0.007	-0.007	0.000	0.000	0.000	0.000
326	I	334	LEU	0	-0.015	0.017	24.266	-0.004	-0.004	0.000	0.000	0.000	0.000
327	I	335	SER	0	-0.062	-0.050	27.384	-0.002	-0.002	0.000	0.000	0.000	0.000
328	I	336	ASP	-1	-0.926	-0.941	28.129	0.011	0.011	0.000	0.000	0.000	0.000
329	I	337	VAL	0	-0.015	-0.018	27.624	-0.003	-0.003	0.000	0.000	0.000	0.000
330	I	338	ASP	-1	-0.850	-0.913	27.692	-0.017	-0.017	0.000	0.000	0.000	0.000
331	I	339	PRO	0	-0.012	0.004	24.033	-0.001	-0.001	0.000	0.000	0.000	0.000
332	I	340	ILE	0	-0.065	-0.032	18.537	-0.007	-0.007	0.000	0.000	0.000	0.000
333	I	341	THR	0	-0.063	-0.060	20.891	0.002	0.002	0.000	0.000	0.000	0.000
334	I	342	ALA	0	-0.004	0.005	15.954	-0.004	-0.004	0.000	0.000	0.000	0.000
335	I	343	GLN	0	-0.014	-0.004	12.408	0.012	0.012	0.000	0.000	0.000	0.000
336	I	344	VAL	0	-0.026	-0.011	13.333	0.001	0.001	0.000	0.000	0.000	0.000
337	I	345	LYS	1	0.827	0.907	10.543	-0.301	-0.301	0.000	0.000	0.000	0.000
338	I	346	GLN	0	0.020	0.000	15.551	0.020	0.020	0.000	0.000	0.000	0.000
339	I	347	MET	0	-0.048	-0.012	14.771	0.022	0.022	0.000	0.000	0.000	0.000
340	I	348	PRO	0	0.024	0.009	19.842	-0.009	-0.009	0.000	0.000	0.000	0.000
341	I	349	THR	0	-0.012	-0.024	22.060	-0.002	-0.002	0.000	0.000	0.000	0.000
342	I	350	LEU	0	0.044	0.019	20.362	0.011	0.011	0.000	0.000	0.000	0.000
343	I	351	GLU	-1	-0.732	-0.873	19.853	0.218	0.218	0.000	0.000	0.000	0.000
344	I	352	GLN	0	0.018	0.045	18.744	0.021	0.021	0.000	0.000	0.000	0.000
345	I	353	LEU	0	0.044	0.020	14.915	0.035	0.035	0.000	0.000	0.000	0.000
346	I	354	LYS	1	0.767	0.853	14.990	-0.161	-0.161	0.000	0.000	0.000	0.000
347	I	355	SER	0	-0.029	-0.037	14.777	0.058	0.058	0.000	0.000	0.000	0.000
348	I	356	TRP	0	-0.016	0.006	9.622	0.084	0.084	0.000	0.000	0.000	0.000
349	I	357	VAL	0	-0.030	-0.010	10.555	0.111	0.111	0.000	0.000	0.000	0.000
350	I	358	ARG	1	0.801	0.879	9.976	-0.109	-0.109	0.000	0.000	0.000	0.000
351	I	359	ASN	0	0.005	0.010	8.841	0.034	0.034	0.000	0.000	0.000	0.000
352	I	360	ASN	0	0.022	0.001	3.388	-0.199	0.643	0.036	-0.214	-0.666	0.000
353	I	361	GLY	0	0.074	0.044	5.732	0.066	0.066	0.000	0.000	0.000	0.000
354	I	362	GLU	-1	-0.940	-0.953	5.596	1.471	1.471	0.000	0.000	0.000	0.000
355	I	363	ALA	0	-0.007	-0.010	9.624	-0.159	-0.159	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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