FMO DATABASE

FMODB ID: J3Z49

Calculation Name: 4U7U-E-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4U7U

Chain ID: E

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	363
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5457204.377046
FMO2-HF: Nuclear repulsion	5315211.701878
FMO2-HF: Total energy	-141992.675168
FMO2-MP2: Total energy	-142401.978436

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(E:1:MET)

Summations of interaction energy for fragment #1(E: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.
-9.511	-6.11	7.42	-3.51	-7.309	-0.007

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.018 / q_NPA : 0.012

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	E	3	ASN	0	0.003	-0.008	3.716	0.172	2.241	0.001	-1.002	-1.067	0.005
4	E	4	PHE	0	-0.008	-0.001	6.153	0.789	0.789	0.000	0.000	0.000	0.000
5	E	5	ILE	0	0.029	0.032	7.677	-0.070	-0.070	0.000	0.000	0.000	0.000
6	E	6	ASN	0	-0.027	-0.013	9.779	0.032	0.032	0.000	0.000	0.000	0.000
7	E	7	ILE	0	0.023	0.008	13.274	0.041	0.041	0.000	0.000	0.000	0.000
8	E	8	HIS	0	0.034	0.018	15.758	-0.008	-0.008	0.000	0.000	0.000	0.000
9	E	9	VAL	0	-0.011	-0.005	19.383	0.017	0.017	0.000	0.000	0.000	0.000
10	E	10	LEU	0	-0.019	-0.005	22.623	-0.012	-0.012	0.000	0.000	0.000	0.000
11	E	11	ILE	0	-0.035	-0.016	26.179	0.008	0.008	0.000	0.000	0.000	0.000
12	E	12	SER	0	0.004	0.010	28.804	-0.007	-0.007	0.000	0.000	0.000	0.000
13	E	13	HIS	0	-0.050	-0.012	29.976	0.000	0.000	0.000	0.000	0.000	0.000
14	E	14	SER	0	0.055	0.017	34.595	-0.003	-0.003	0.000	0.000	0.000	0.000
15	E	15	PRO	0	-0.014	-0.019	38.356	0.000	0.000	0.000	0.000	0.000	0.000
16	E	16	SER	0	0.002	0.001	37.759	0.003	0.003	0.000	0.000	0.000	0.000
17	E	17	CYS	0	-0.012	-0.020	39.523	-0.003	-0.003	0.000	0.000	0.000	0.000
18	E	18	LEU	0	0.016	0.027	33.094	0.001	0.001	0.000	0.000	0.000	0.000
19	E	19	ASN	0	-0.037	-0.046	33.536	-0.002	-0.002	0.000	0.000	0.000	0.000
20	E	20	ARG	1	0.921	0.973	36.275	-0.006	-0.006	0.000	0.000	0.000	0.000
21	E	21	ASP	-1	-0.871	-0.939	38.942	-0.012	-0.012	0.000	0.000	0.000	0.000
22	E	22	ASP	-1	-0.901	-0.951	40.902	-0.011	-0.011	0.000	0.000	0.000	0.000
23	E	23	MET	0	0.017	0.012	43.938	0.002	0.002	0.000	0.000	0.000	0.000
24	E	24	ASN	0	-0.077	-0.022	43.651	0.003	0.003	0.000	0.000	0.000	0.000
25	E	25	MET	0	0.076	0.046	43.600	0.002	0.002	0.000	0.000	0.000	0.000
26	E	26	GLN	0	-0.021	-0.017	39.138	-0.001	-0.001	0.000	0.000	0.000	0.000
27	E	27	LYS	1	0.850	0.927	35.384	0.006	0.006	0.000	0.000	0.000	0.000
28	E	28	ASP	-1	-0.777	-0.868	36.262	-0.029	-0.029	0.000	0.000	0.000	0.000
29	E	29	ALA	0	-0.016	-0.003	33.549	-0.002	-0.002	0.000	0.000	0.000	0.000
30	E	30	ILE	0	0.012	0.014	35.450	0.002	0.002	0.000	0.000	0.000	0.000
31	E	31	PHE	0	0.014	0.011	28.227	-0.005	-0.005	0.000	0.000	0.000	0.000
32	E	32	GLY	0	0.088	0.063	33.956	0.005	0.005	0.000	0.000	0.000	0.000
33	E	33	GLY	0	-0.077	-0.039	35.470	0.004	0.004	0.000	0.000	0.000	0.000
34	E	34	LYS	1	0.843	0.907	37.469	0.046	0.046	0.000	0.000	0.000	0.000
35	E	35	ARG	1	0.825	0.883	37.060	0.020	0.020	0.000	0.000	0.000	0.000
36	E	36	ARG	1	0.742	0.869	32.153	0.058	0.058	0.000	0.000	0.000	0.000
37	E	37	VAL	0	0.076	0.046	35.481	0.000	0.000	0.000	0.000	0.000	0.000
38	E	38	ARG	1	0.817	0.872	31.114	0.032	0.032	0.000	0.000	0.000	0.000
39	E	39	ILE	0	-0.022	0.002	30.025	0.005	0.005	0.000	0.000	0.000	0.000
40	E	40	SER	0	-0.034	-0.036	29.515	-0.002	-0.002	0.000	0.000	0.000	0.000
41	E	41	SER	0	0.036	0.011	25.334	0.008	0.008	0.000	0.000	0.000	0.000
42	E	42	GLN	0	0.030	0.006	26.378	0.006	0.006	0.000	0.000	0.000	0.000
43	E	43	SER	0	-0.016	0.000	28.784	0.008	0.008	0.000	0.000	0.000	0.000
44	E	44	LEU	0	0.018	0.020	25.122	0.007	0.007	0.000	0.000	0.000	0.000
45	E	45	LYS	1	0.946	0.977	23.063	0.016	0.016	0.000	0.000	0.000	0.000
46	E	46	ARG	1	0.899	0.945	25.907	-0.021	-0.021	0.000	0.000	0.000	0.000
47	E	47	ALA	0	-0.001	0.004	28.458	0.005	0.005	0.000	0.000	0.000	0.000
48	E	48	MET	0	0.036	0.014	20.699	0.000	0.000	0.000	0.000	0.000	0.000
49	E	49	ARG	1	0.875	0.936	25.815	-0.047	-0.047	0.000	0.000	0.000	0.000
50	E	50	LYS	1	0.782	0.886	26.782	-0.071	-0.071	0.000	0.000	0.000	0.000
51	E	51	SER	0	0.028	0.039	26.461	-0.001	-0.001	0.000	0.000	0.000	0.000
52	E	52	GLY	0	0.023	0.005	28.900	0.006	0.006	0.000	0.000	0.000	0.000
53	E	53	TYR	0	0.023	-0.006	20.611	0.002	0.002	0.000	0.000	0.000	0.000
54	E	54	TYR	0	0.029	-0.009	22.951	0.018	0.018	0.000	0.000	0.000	0.000
55	E	55	ALA	0	-0.035	-0.017	25.177	0.013	0.013	0.000	0.000	0.000	0.000
56	E	56	GLN	0	-0.043	-0.005	26.433	-0.004	-0.004	0.000	0.000	0.000	0.000
57	E	57	ASN	0	-0.040	-0.022	21.496	-0.001	-0.001	0.000	0.000	0.000	0.000
58	E	58	ILE	0	-0.064	-0.028	20.402	0.031	0.031	0.000	0.000	0.000	0.000
59	E	59	GLY	0	0.032	0.031	22.576	0.007	0.007	0.000	0.000	0.000	0.000
60	E	60	GLU	-1	-0.879	-0.942	25.994	0.087	0.087	0.000	0.000	0.000	0.000
61	E	61	SER	0	-0.003	-0.015	26.452	0.006	0.006	0.000	0.000	0.000	0.000
62	E	62	SER	0	-0.038	-0.049	27.594	-0.013	-0.013	0.000	0.000	0.000	0.000
63	E	63	LEU	0	-0.016	0.001	29.472	-0.004	-0.004	0.000	0.000	0.000	0.000
64	E	64	ARG	1	0.812	0.884	25.860	-0.056	-0.056	0.000	0.000	0.000	0.000
65	E	65	THR	0	0.034	0.011	33.412	-0.004	-0.004	0.000	0.000	0.000	0.000
66	E	66	ILE	0	0.040	0.026	36.956	0.000	0.000	0.000	0.000	0.000	0.000
67	E	67	HIS	0	-0.015	-0.002	39.773	-0.002	-0.002	0.000	0.000	0.000	0.000
68	E	68	LEU	0	0.042	0.015	39.276	0.003	0.003	0.000	0.000	0.000	0.000
69	E	69	ALA	0	0.034	0.039	42.290	0.002	0.002	0.000	0.000	0.000	0.000
70	E	70	GLN	0	0.040	0.009	43.399	0.001	0.001	0.000	0.000	0.000	0.000
71	E	71	LEU	0	-0.046	-0.020	36.660	0.003	0.003	0.000	0.000	0.000	0.000
72	E	72	ARG	1	0.790	0.861	40.475	-0.027	-0.027	0.000	0.000	0.000	0.000
73	E	73	ASP	-1	-0.770	-0.852	42.562	0.038	0.038	0.000	0.000	0.000	0.000
74	E	74	VAL	0	-0.031	-0.014	38.526	0.002	0.002	0.000	0.000	0.000	0.000
75	E	75	LEU	0	-0.033	-0.024	35.929	0.005	0.005	0.000	0.000	0.000	0.000
76	E	76	ARG	1	0.738	0.815	39.576	-0.034	-0.034	0.000	0.000	0.000	0.000
77	E	77	GLN	0	-0.041	-0.014	41.773	0.004	0.004	0.000	0.000	0.000	0.000
78	E	78	LYS	1	0.874	0.939	33.662	-0.086	-0.086	0.000	0.000	0.000	0.000
79	E	79	LEU	0	-0.029	-0.025	34.981	0.007	0.007	0.000	0.000	0.000	0.000
80	E	80	GLY	0	0.053	0.028	38.972	0.001	0.001	0.000	0.000	0.000	0.000
81	E	81	GLU	-1	-0.971	-0.974	40.566	0.066	0.066	0.000	0.000	0.000	0.000
82	E	82	ARG	1	0.816	0.896	32.422	-0.096	-0.096	0.000	0.000	0.000	0.000
83	E	83	PHE	0	-0.013	-0.014	35.568	0.001	0.001	0.000	0.000	0.000	0.000
84	E	84	ASP	-1	-0.837	-0.909	41.755	0.048	0.048	0.000	0.000	0.000	0.000
85	E	85	GLN	0	-0.043	-0.028	43.883	0.001	0.001	0.000	0.000	0.000	0.000
86	E	86	LYS	1	0.882	0.910	44.594	-0.039	-0.039	0.000	0.000	0.000	0.000
87	E	87	ILE	0	-0.005	0.011	40.417	-0.001	-0.001	0.000	0.000	0.000	0.000
88	E	88	ILE	0	0.020	0.024	39.564	0.001	0.001	0.000	0.000	0.000	0.000
89	E	89	ASP	-1	-0.773	-0.872	40.620	0.039	0.039	0.000	0.000	0.000	0.000
90	E	90	LYS	1	0.871	0.924	41.666	-0.035	-0.035	0.000	0.000	0.000	0.000
91	E	91	THR	0	0.027	-0.009	36.144	0.000	0.000	0.000	0.000	0.000	0.000
92	E	92	LEU	0	0.001	0.006	37.952	-0.001	-0.001	0.000	0.000	0.000	0.000
93	E	93	ALA	0	0.000	0.018	39.184	-0.003	-0.003	0.000	0.000	0.000	0.000
94	E	94	LEU	0	-0.034	-0.012	38.019	-0.004	-0.004	0.000	0.000	0.000	0.000
95	E	95	LEU	0	-0.015	-0.005	32.926	-0.003	-0.003	0.000	0.000	0.000	0.000
96	E	96	SER	0	-0.042	-0.037	35.612	-0.003	-0.003	0.000	0.000	0.000	0.000
97	E	97	GLY	0	-0.009	-0.004	38.231	-0.004	-0.004	0.000	0.000	0.000	0.000
98	E	98	LYS	1	0.773	0.878	40.674	-0.018	-0.018	0.000	0.000	0.000	0.000
99	E	99	SER	0	0.026	0.009	43.680	0.002	0.002	0.000	0.000	0.000	0.000
100	E	100	VAL	0	-0.037	-0.013	42.595	-0.001	-0.001	0.000	0.000	0.000	0.000
101	E	101	ASP	-1	-0.820	-0.909	45.966	0.023	0.023	0.000	0.000	0.000	0.000
102	E	102	GLU	-1	-0.766	-0.873	48.665	0.033	0.033	0.000	0.000	0.000	0.000
103	E	103	ALA	0	-0.045	-0.007	50.951	0.000	0.000	0.000	0.000	0.000	0.000
104	E	104	GLU	-1	-0.914	-0.954	49.780	0.021	0.021	0.000	0.000	0.000	0.000
105	E	105	LYS	1	0.877	0.927	47.200	-0.015	-0.015	0.000	0.000	0.000	0.000
106	E	106	ILE	0	0.012	0.023	45.114	-0.002	-0.002	0.000	0.000	0.000	0.000
107	E	107	SER	0	-0.043	-0.026	43.709	0.001	0.001	0.000	0.000	0.000	0.000
108	E	108	ALA	0	0.023	0.014	38.909	-0.001	-0.001	0.000	0.000	0.000	0.000
109	E	109	ASP	-1	-0.795	-0.876	38.977	0.010	0.010	0.000	0.000	0.000	0.000
110	E	110	ALA	0	0.014	0.002	36.562	-0.003	-0.003	0.000	0.000	0.000	0.000
111	E	111	VAL	0	-0.050	-0.016	34.783	0.004	0.004	0.000	0.000	0.000	0.000
112	E	112	THR	0	0.008	0.008	32.837	-0.002	-0.002	0.000	0.000	0.000	0.000
113	E	113	PRO	0	-0.016	-0.033	28.609	0.004	0.004	0.000	0.000	0.000	0.000
114	E	114	TRP	0	0.042	0.036	30.280	0.004	0.004	0.000	0.000	0.000	0.000
115	E	115	VAL	0	0.041	0.015	26.644	0.001	0.001	0.000	0.000	0.000	0.000
116	E	116	VAL	0	0.036	0.014	29.888	0.000	0.000	0.000	0.000	0.000	0.000
117	E	117	GLY	0	0.043	0.028	28.908	-0.002	-0.002	0.000	0.000	0.000	0.000
118	E	118	GLU	-1	-0.739	-0.859	26.921	0.088	0.088	0.000	0.000	0.000	0.000
119	E	119	ILE	0	-0.025	-0.015	29.068	-0.005	-0.005	0.000	0.000	0.000	0.000
120	E	120	ALA	0	0.026	0.012	32.362	-0.004	-0.004	0.000	0.000	0.000	0.000
121	E	121	TRP	0	0.081	0.050	28.037	-0.008	-0.008	0.000	0.000	0.000	0.000
122	E	122	PHE	0	0.011	-0.014	29.689	-0.004	-0.004	0.000	0.000	0.000	0.000
123	E	123	CYS	0	-0.067	-0.017	33.368	-0.005	-0.005	0.000	0.000	0.000	0.000
124	E	124	GLU	-1	-0.853	-0.911	32.519	0.102	0.102	0.000	0.000	0.000	0.000
125	E	125	GLN	0	-0.031	-0.007	31.956	-0.004	-0.004	0.000	0.000	0.000	0.000
126	E	126	VAL	0	-0.027	-0.025	35.399	-0.005	-0.005	0.000	0.000	0.000	0.000
127	E	127	ALA	0	0.007	0.006	38.610	-0.004	-0.004	0.000	0.000	0.000	0.000
128	E	128	LYS	1	0.867	0.934	33.432	-0.090	-0.090	0.000	0.000	0.000	0.000
129	E	129	ALA	0	0.024	0.009	38.995	-0.003	-0.003	0.000	0.000	0.000	0.000
130	E	130	GLU	-1	-0.820	-0.893	40.740	0.037	0.037	0.000	0.000	0.000	0.000
131	E	131	ALA	0	-0.018	0.000	43.081	-0.003	-0.003	0.000	0.000	0.000	0.000
132	E	132	ASP	-1	-0.937	-0.963	40.910	0.050	0.050	0.000	0.000	0.000	0.000
133	E	133	ASN	0	-0.115	-0.064	44.278	-0.003	-0.003	0.000	0.000	0.000	0.000
134	E	134	LEU	0	-0.015	0.012	38.892	-0.003	-0.003	0.000	0.000	0.000	0.000
135	E	135	ASP	-1	-0.791	-0.896	43.205	0.026	0.026	0.000	0.000	0.000	0.000
136	E	136	ASP	-1	-0.793	-0.890	40.504	0.033	0.033	0.000	0.000	0.000	0.000
137	E	137	LYS	1	0.942	0.949	38.880	-0.011	-0.011	0.000	0.000	0.000	0.000
138	E	138	LYS	1	0.846	0.924	38.400	-0.026	-0.026	0.000	0.000	0.000	0.000
139	E	139	LEU	0	0.078	0.041	35.665	0.002	0.002	0.000	0.000	0.000	0.000
140	E	140	LEU	0	-0.019	-0.019	33.216	0.004	0.004	0.000	0.000	0.000	0.000
141	E	141	LYS	1	0.769	0.867	32.444	-0.039	-0.039	0.000	0.000	0.000	0.000
142	E	142	VAL	0	0.016	0.014	32.957	0.001	0.001	0.000	0.000	0.000	0.000
143	E	143	LEU	0	-0.012	-0.017	30.700	0.006	0.006	0.000	0.000	0.000	0.000
144	E	144	LYS	1	0.780	0.865	28.806	-0.015	-0.015	0.000	0.000	0.000	0.000
145	E	145	GLU	-1	-0.861	-0.896	28.141	0.043	0.043	0.000	0.000	0.000	0.000
146	E	146	ASP	-1	-0.834	-0.918	23.535	0.143	0.143	0.000	0.000	0.000	0.000
147	E	147	ILE	0	0.024	0.001	23.080	0.004	0.004	0.000	0.000	0.000	0.000
148	E	148	ALA	0	0.009	0.016	19.692	0.005	0.005	0.000	0.000	0.000	0.000
149	E	149	ALA	0	0.012	-0.005	21.464	0.021	0.021	0.000	0.000	0.000	0.000
150	E	150	ILE	0	-0.060	-0.015	24.143	-0.001	-0.001	0.000	0.000	0.000	0.000
151	E	151	ARG	1	0.838	0.893	20.014	-0.082	-0.082	0.000	0.000	0.000	0.000
152	E	152	VAL	0	0.051	0.041	19.980	0.014	0.014	0.000	0.000	0.000	0.000
153	E	153	ASN	0	-0.047	-0.032	21.549	0.012	0.012	0.000	0.000	0.000	0.000
154	E	154	LEU	0	-0.056	-0.027	21.160	-0.009	-0.009	0.000	0.000	0.000	0.000
155	E	155	GLN	0	-0.031	-0.026	18.367	0.022	0.022	0.000	0.000	0.000	0.000
156	E	156	GLN	0	-0.031	-0.004	21.172	0.014	0.014	0.000	0.000	0.000	0.000
157	E	157	GLY	0	-0.012	-0.028	23.645	-0.023	-0.023	0.000	0.000	0.000	0.000
158	E	158	VAL	0	0.078	0.054	18.807	-0.015	-0.015	0.000	0.000	0.000	0.000
159	E	159	ASP	-1	-0.722	-0.813	20.724	0.075	0.075	0.000	0.000	0.000	0.000
160	E	160	ILE	0	-0.033	-0.012	22.927	-0.020	-0.020	0.000	0.000	0.000	0.000
161	E	161	ALA	0	0.031	0.030	18.171	-0.017	-0.017	0.000	0.000	0.000	0.000
162	E	162	LEU	0	0.007	0.013	16.507	-0.010	-0.010	0.000	0.000	0.000	0.000
163	E	163	SER	0	-0.089	-0.064	18.984	-0.033	-0.033	0.000	0.000	0.000	0.000
164	E	164	GLY	0	0.039	0.036	21.840	-0.020	-0.020	0.000	0.000	0.000	0.000
165	E	165	ARG	1	0.685	0.790	23.033	-0.058	-0.058	0.000	0.000	0.000	0.000
166	E	166	MET	0	0.025	0.032	26.350	-0.005	-0.005	0.000	0.000	0.000	0.000
167	E	167	ALA	0	-0.012	-0.020	28.519	0.007	0.007	0.000	0.000	0.000	0.000
168	E	168	THR	0	0.012	-0.010	31.373	-0.005	-0.005	0.000	0.000	0.000	0.000
169	E	169	SER	0	-0.042	-0.045	34.869	-0.002	-0.002	0.000	0.000	0.000	0.000
170	E	170	GLY	0	0.057	0.032	35.286	0.003	0.003	0.000	0.000	0.000	0.000
171	E	171	MET	0	-0.017	-0.017	33.688	-0.001	-0.001	0.000	0.000	0.000	0.000
172	E	172	MET	0	0.019	0.035	29.170	0.001	0.001	0.000	0.000	0.000	0.000
173	E	173	THR	0	-0.033	-0.005	30.354	-0.003	-0.003	0.000	0.000	0.000	0.000
174	E	174	GLU	-1	-0.812	-0.883	30.064	0.007	0.007	0.000	0.000	0.000	0.000
175	E	175	LEU	0	0.039	0.019	28.070	0.000	0.000	0.000	0.000	0.000	0.000
176	E	176	GLY	0	0.007	0.007	26.905	0.011	0.011	0.000	0.000	0.000	0.000
177	E	177	LYS	1	0.811	0.919	25.662	0.007	0.007	0.000	0.000	0.000	0.000
178	E	178	VAL	0	-0.009	0.005	20.608	0.009	0.009	0.000	0.000	0.000	0.000
179	E	179	ASP	-1	-0.819	-0.900	19.373	-0.091	-0.091	0.000	0.000	0.000	0.000
180	E	180	GLY	0	-0.025	-0.012	19.368	0.028	0.028	0.000	0.000	0.000	0.000
181	E	181	ALA	0	0.019	0.024	14.419	-0.033	-0.033	0.000	0.000	0.000	0.000
182	E	182	MET	0	-0.050	-0.022	14.705	-0.002	-0.002	0.000	0.000	0.000	0.000
183	E	183	SER	0	-0.017	0.015	16.715	-0.014	-0.014	0.000	0.000	0.000	0.000
184	E	184	ILE	0	-0.029	-0.035	18.290	0.008	0.008	0.000	0.000	0.000	0.000
185	E	185	ALA	0	0.020	0.013	21.050	-0.003	-0.003	0.000	0.000	0.000	0.000
186	E	186	HIS	0	-0.014	-0.022	23.787	0.020	0.020	0.000	0.000	0.000	0.000
187	E	187	ALA	0	0.017	0.030	26.609	-0.008	-0.008	0.000	0.000	0.000	0.000
188	E	188	ILE	0	0.015	-0.002	27.652	0.003	0.003	0.000	0.000	0.000	0.000
189	E	189	THR	0	0.019	0.027	29.786	-0.001	-0.001	0.000	0.000	0.000	0.000
190	E	190	THR	0	-0.015	-0.020	28.944	-0.005	-0.005	0.000	0.000	0.000	0.000
191	E	191	HIS	0	0.027	0.014	31.538	-0.003	-0.003	0.000	0.000	0.000	0.000
192	E	192	GLN	0	0.007	-0.022	35.350	-0.003	-0.003	0.000	0.000	0.000	0.000
193	E	193	VAL	0	-0.047	-0.016	37.230	0.002	0.002	0.000	0.000	0.000	0.000
194	E	194	ASP	-1	-0.867	-0.904	39.917	-0.029	-0.029	0.000	0.000	0.000	0.000
195	E	195	SER	0	-0.032	-0.029	41.478	0.000	0.000	0.000	0.000	0.000	0.000
196	E	196	ASP	-1	-0.883	-0.921	43.708	-0.010	-0.010	0.000	0.000	0.000	0.000
197	E	197	ILE	0	-0.030	-0.037	45.923	0.000	0.000	0.000	0.000	0.000	0.000
198	E	198	ASP	-1	-0.881	-0.913	47.989	0.002	0.002	0.000	0.000	0.000	0.000
199	E	199	TRP	0	0.003	-0.013	49.835	-0.001	-0.001	0.000	0.000	0.000	0.000
200	E	200	PHE	0	0.000	0.009	50.158	0.001	0.001	0.000	0.000	0.000	0.000
201	E	201	THR	0	0.003	-0.014	54.637	-0.001	-0.001	0.000	0.000	0.000	0.000
202	E	202	ALA	0	-0.024	-0.015	56.281	0.001	0.001	0.000	0.000	0.000	0.000
203	E	203	VAL	0	0.019	0.020	58.327	-0.001	-0.001	0.000	0.000	0.000	0.000
204	E	204	ASP	-1	-0.869	-0.931	61.098	0.007	0.007	0.000	0.000	0.000	0.000
205	E	205	ASP	-1	-0.944	-0.975	62.269	0.009	0.009	0.000	0.000	0.000	0.000
206	E	206	LEU	0	-0.103	-0.050	65.307	0.000	0.000	0.000	0.000	0.000	0.000
207	E	207	GLN	0	-0.107	-0.060	67.372	-0.001	-0.001	0.000	0.000	0.000	0.000
208	E	208	GLU	-1	-0.870	-0.925	67.271	0.004	0.004	0.000	0.000	0.000	0.000
209	E	209	GLN	0	-0.040	-0.018	63.551	0.000	0.000	0.000	0.000	0.000	0.000
210	E	210	GLY	0	0.034	0.015	67.013	0.000	0.000	0.000	0.000	0.000	0.000
211	E	211	SER	0	-0.069	-0.041	66.553	0.000	0.000	0.000	0.000	0.000	0.000
212	E	212	ALA	0	0.023	0.009	62.788	0.000	0.000	0.000	0.000	0.000	0.000
213	E	213	HIS	0	-0.020	-0.011	59.949	-0.001	-0.001	0.000	0.000	0.000	0.000
214	E	214	LEU	0	-0.001	0.004	56.472	0.001	0.001	0.000	0.000	0.000	0.000
215	E	215	GLY	0	-0.015	0.010	54.224	-0.001	-0.001	0.000	0.000	0.000	0.000
216	E	216	THR	0	0.012	0.004	50.824	0.000	0.000	0.000	0.000	0.000	0.000
217	E	217	GLN	0	-0.067	-0.036	44.354	0.003	0.003	0.000	0.000	0.000	0.000
218	E	218	GLU	-1	-0.712	-0.830	43.010	-0.015	-0.015	0.000	0.000	0.000	0.000
219	E	219	PHE	0	-0.024	-0.017	42.073	0.002	0.002	0.000	0.000	0.000	0.000
220	E	220	SER	0	0.066	0.032	38.551	-0.002	-0.002	0.000	0.000	0.000	0.000
221	E	221	SER	0	-0.011	0.015	38.425	0.002	0.002	0.000	0.000	0.000	0.000
222	E	222	GLY	0	-0.009	-0.014	35.298	-0.003	-0.003	0.000	0.000	0.000	0.000
223	E	223	VAL	0	-0.003	0.002	30.446	0.004	0.004	0.000	0.000	0.000	0.000
224	E	224	PHE	0	-0.002	-0.005	29.166	-0.007	-0.007	0.000	0.000	0.000	0.000
225	E	225	TYR	0	0.007	0.002	20.541	-0.001	-0.001	0.000	0.000	0.000	0.000
226	E	226	ARG	1	0.775	0.848	23.372	-0.027	-0.027	0.000	0.000	0.000	0.000
227	E	227	TYR	0	0.006	0.005	15.771	0.006	0.006	0.000	0.000	0.000	0.000
228	E	228	ALA	0	0.001	-0.013	17.900	0.008	0.008	0.000	0.000	0.000	0.000
229	E	229	ASN	0	-0.052	-0.021	13.283	-0.020	-0.020	0.000	0.000	0.000	0.000
230	E	230	ILE	0	0.025	0.009	11.303	0.026	0.026	0.000	0.000	0.000	0.000
231	E	231	ASN	0	0.059	0.042	10.612	-0.098	-0.098	0.000	0.000	0.000	0.000
232	E	232	LEU	0	0.026	0.005	5.769	0.125	0.125	0.000	0.000	0.000	0.000
233	E	233	ALA	0	0.054	0.031	8.145	0.189	0.189	0.000	0.000	0.000	0.000
234	E	234	GLN	0	-0.036	-0.026	9.499	0.030	0.030	0.000	0.000	0.000	0.000
235	E	235	LEU	0	-0.015	-0.016	12.110	0.026	0.026	0.000	0.000	0.000	0.000
236	E	236	GLN	0	-0.046	-0.038	7.806	0.238	0.238	0.000	0.000	0.000	0.000
237	E	237	GLU	-1	-0.887	-0.922	12.493	0.019	0.019	0.000	0.000	0.000	0.000
238	E	238	ASN	0	-0.052	-0.048	14.922	-0.020	-0.020	0.000	0.000	0.000	0.000
239	E	239	LEU	0	-0.041	-0.023	15.019	-0.020	-0.020	0.000	0.000	0.000	0.000
240	E	240	GLY	0	0.014	0.001	17.677	0.020	0.020	0.000	0.000	0.000	0.000
241	E	241	GLY	0	-0.022	0.000	14.333	-0.018	-0.018	0.000	0.000	0.000	0.000
242	E	242	ALA	0	-0.048	-0.007	13.965	0.061	0.061	0.000	0.000	0.000	0.000
243	E	243	SER	0	0.035	-0.011	9.886	0.137	0.137	0.000	0.000	0.000	0.000
244	E	244	ARG	1	0.863	0.908	2.839	-7.579	-5.739	1.962	-0.954	-2.847	-0.002
245	E	245	GLU	-1	-0.885	-0.945	7.271	0.775	0.775	0.000	0.000	0.000	0.000
246	E	246	GLN	0	0.041	0.045	9.103	-0.135	-0.135	0.000	0.000	0.000	0.000
247	E	247	ALA	0	0.003	0.006	9.716	-0.152	-0.152	0.000	0.000	0.000	0.000
248	E	248	LEU	0	0.000	0.006	5.870	-0.270	-0.209	-0.001	-0.004	-0.056	0.000
249	E	249	GLU	-1	-0.734	-0.801	10.461	0.234	0.234	0.000	0.000	0.000	0.000
250	E	250	ILE	0	-0.003	-0.012	13.826	-0.111	-0.111	0.000	0.000	0.000	0.000
251	E	251	ALA	0	-0.004	-0.009	11.719	-0.091	-0.091	0.000	0.000	0.000	0.000
252	E	252	THR	0	-0.005	-0.017	13.208	-0.095	-0.095	0.000	0.000	0.000	0.000
253	E	253	HIS	0	0.024	0.014	15.223	-0.096	-0.096	0.000	0.000	0.000	0.000
254	E	254	VAL	0	-0.014	-0.010	16.370	-0.049	-0.049	0.000	0.000	0.000	0.000
255	E	255	VAL	0	-0.021	-0.014	14.578	-0.046	-0.046	0.000	0.000	0.000	0.000
256	E	256	HIS	0	0.069	0.051	17.719	-0.021	-0.021	0.000	0.000	0.000	0.000
257	E	257	MET	0	-0.041	0.002	20.836	-0.028	-0.028	0.000	0.000	0.000	0.000
258	E	258	LEU	0	-0.013	-0.002	19.667	-0.020	-0.020	0.000	0.000	0.000	0.000
259	E	259	ALA	0	0.023	0.021	21.636	-0.020	-0.020	0.000	0.000	0.000	0.000
260	E	260	THR	0	-0.061	-0.049	23.428	-0.005	-0.005	0.000	0.000	0.000	0.000
261	E	261	GLU	-1	-0.872	-0.926	25.838	0.074	0.074	0.000	0.000	0.000	0.000
262	E	262	VAL	0	0.008	0.004	27.800	-0.009	-0.009	0.000	0.000	0.000	0.000
263	E	263	PRO	0	-0.045	-0.019	29.934	0.003	0.003	0.000	0.000	0.000	0.000
264	E	264	GLY	0	0.053	0.016	32.694	-0.002	-0.002	0.000	0.000	0.000	0.000
265	E	265	ALA	0	-0.062	-0.023	36.061	-0.001	-0.001	0.000	0.000	0.000	0.000
266	E	266	LYS	1	0.937	0.950	38.151	-0.007	-0.007	0.000	0.000	0.000	0.000
267	E	267	GLN	0	0.058	0.041	34.835	-0.003	-0.003	0.000	0.000	0.000	0.000
268	E	268	ARG	1	0.878	0.925	39.525	-0.030	-0.030	0.000	0.000	0.000	0.000
269	E	269	THR	0	0.013	0.005	42.691	0.000	0.000	0.000	0.000	0.000	0.000
270	E	270	TYR	0	-0.077	-0.056	41.243	-0.001	-0.001	0.000	0.000	0.000	0.000
271	E	271	ALA	0	-0.009	0.004	39.563	-0.001	-0.001	0.000	0.000	0.000	0.000
272	E	272	ALA	0	0.054	0.054	36.154	0.001	0.001	0.000	0.000	0.000	0.000
273	E	273	PHE	0	-0.054	-0.042	34.192	0.001	0.001	0.000	0.000	0.000	0.000
274	E	274	ASN	0	0.038	0.013	32.800	0.002	0.002	0.000	0.000	0.000	0.000
275	E	275	PRO	0	0.040	0.019	28.424	0.001	0.001	0.000	0.000	0.000	0.000
276	E	276	ALA	0	-0.024	-0.026	25.008	-0.007	-0.007	0.000	0.000	0.000	0.000
277	E	277	ASP	-1	-0.814	-0.912	26.963	0.010	0.010	0.000	0.000	0.000	0.000
278	E	278	MET	0	-0.049	0.004	21.840	-0.005	-0.005	0.000	0.000	0.000	0.000
279	E	279	VAL	0	-0.015	-0.009	18.804	-0.001	-0.001	0.000	0.000	0.000	0.000
280	E	280	MET	0	0.005	0.010	16.238	0.004	0.004	0.000	0.000	0.000	0.000
281	E	281	VAL	0	-0.029	-0.015	11.883	-0.002	-0.002	0.000	0.000	0.000	0.000
282	E	282	ASN	0	0.029	0.006	11.795	-0.007	-0.007	0.000	0.000	0.000	0.000
283	E	283	PHE	0	0.005	0.014	6.166	0.031	0.031	0.000	0.000	0.000	0.000
284	E	284	SER	0	-0.014	-0.024	7.917	-0.119	-0.119	0.000	0.000	0.000	0.000
285	E	285	ASP	-1	-0.800	-0.892	5.562	-3.999	-3.999	0.000	0.000	0.000	0.000
286	E	286	MET	0	-0.032	-0.013	8.033	0.188	0.188	0.000	0.000	0.000	0.000
287	E	287	PRO	0	-0.043	0.004	11.778	0.059	0.059	0.000	0.000	0.000	0.000
288	E	288	LEU	0	0.027	0.003	13.799	0.029	0.029	0.000	0.000	0.000	0.000
289	E	289	SER	0	-0.026	-0.016	16.598	0.034	0.034	0.000	0.000	0.000	0.000
290	E	290	MET	0	0.016	0.020	18.266	-0.006	-0.006	0.000	0.000	0.000	0.000
291	E	291	ALA	0	0.026	0.015	21.760	0.014	0.014	0.000	0.000	0.000	0.000
292	E	292	ASN	0	0.014	-0.009	24.474	0.021	0.021	0.000	0.000	0.000	0.000
293	E	293	ALA	0	-0.023	0.004	24.879	0.004	0.004	0.000	0.000	0.000	0.000
294	E	294	PHE	0	-0.040	-0.020	25.202	0.010	0.010	0.000	0.000	0.000	0.000
295	E	295	GLU	-1	-0.883	-0.926	29.349	-0.079	-0.079	0.000	0.000	0.000	0.000
296	E	296	LYS	1	0.984	0.975	31.055	0.076	0.076	0.000	0.000	0.000	0.000
297	E	297	ALA	0	-0.033	-0.004	33.465	0.002	0.002	0.000	0.000	0.000	0.000
298	E	298	VAL	0	-0.021	-0.013	31.653	0.002	0.002	0.000	0.000	0.000	0.000
299	E	299	LYS	1	0.905	0.948	34.801	0.047	0.047	0.000	0.000	0.000	0.000
300	E	300	ALA	0	0.016	0.006	37.219	-0.001	-0.001	0.000	0.000	0.000	0.000
301	E	301	LYS	1	0.931	0.959	36.723	0.037	0.037	0.000	0.000	0.000	0.000
302	E	302	ASP	-1	-0.862	-0.920	38.219	-0.020	-0.020	0.000	0.000	0.000	0.000
303	E	303	GLY	0	0.041	0.026	37.683	0.002	0.002	0.000	0.000	0.000	0.000
304	E	304	PHE	0	0.051	-0.003	35.038	-0.003	-0.003	0.000	0.000	0.000	0.000
305	E	305	LEU	0	0.019	0.036	29.942	-0.006	-0.006	0.000	0.000	0.000	0.000
306	E	306	GLN	0	0.058	0.027	31.371	-0.003	-0.003	0.000	0.000	0.000	0.000
307	E	307	PRO	0	-0.033	-0.015	31.714	-0.005	-0.005	0.000	0.000	0.000	0.000
308	E	308	SER	0	-0.010	-0.004	29.555	-0.007	-0.007	0.000	0.000	0.000	0.000
309	E	309	ILE	0	0.068	0.030	26.362	-0.009	-0.009	0.000	0.000	0.000	0.000
310	E	310	GLN	0	0.061	0.025	26.845	-0.012	-0.012	0.000	0.000	0.000	0.000
311	E	311	ALA	0	-0.062	-0.029	27.911	-0.008	-0.008	0.000	0.000	0.000	0.000
312	E	312	PHE	0	0.004	-0.018	19.771	-0.013	-0.013	0.000	0.000	0.000	0.000
313	E	313	ASN	0	0.025	0.015	23.161	-0.017	-0.017	0.000	0.000	0.000	0.000
314	E	314	GLN	0	-0.022	-0.016	23.379	-0.009	-0.009	0.000	0.000	0.000	0.000
315	E	315	TYR	0	-0.047	-0.031	22.342	-0.013	-0.013	0.000	0.000	0.000	0.000
316	E	316	TRP	0	0.066	0.007	13.836	-0.022	-0.022	0.000	0.000	0.000	0.000
317	E	317	ASP	-1	-0.776	-0.882	19.709	-0.155	-0.155	0.000	0.000	0.000	0.000
318	E	318	ARG	1	0.859	0.940	21.132	0.100	0.100	0.000	0.000	0.000	0.000
319	E	319	VAL	0	-0.002	0.003	17.825	-0.010	-0.010	0.000	0.000	0.000	0.000
320	E	320	ALA	0	0.019	0.008	16.522	-0.033	-0.033	0.000	0.000	0.000	0.000
321	E	321	ASN	0	-0.050	-0.039	16.968	-0.028	-0.028	0.000	0.000	0.000	0.000
322	E	322	GLY	0	-0.042	-0.018	19.653	-0.010	-0.010	0.000	0.000	0.000	0.000
323	E	323	TYR	0	-0.059	-0.036	16.780	0.006	0.006	0.000	0.000	0.000	0.000
324	E	324	GLY	0	0.018	0.022	15.472	-0.058	-0.058	0.000	0.000	0.000	0.000
325	E	325	LEU	0	-0.019	0.000	12.443	-0.070	-0.070	0.000	0.000	0.000	0.000
326	E	326	ASN	0	-0.045	-0.023	9.054	0.085	0.085	0.000	0.000	0.000	0.000
327	E	327	GLY	0	0.004	0.011	7.822	-0.100	-0.100	0.000	0.000	0.000	0.000
328	E	328	ALA	0	0.012	0.013	7.659	0.122	0.122	0.000	0.000	0.000	0.000
329	E	329	ALA	0	0.020	-0.003	9.281	0.042	0.042	0.000	0.000	0.000	0.000
330	E	330	ALA	0	0.003	0.005	12.855	0.012	0.012	0.000	0.000	0.000	0.000
331	E	331	GLN	0	0.016	-0.009	15.486	-0.006	-0.006	0.000	0.000	0.000	0.000
332	E	332	PHE	0	0.001	0.002	18.956	0.011	0.011	0.000	0.000	0.000	0.000
333	E	333	SER	0	0.027	0.002	21.880	-0.007	-0.007	0.000	0.000	0.000	0.000
334	E	334	LEU	0	0.013	0.015	25.465	0.005	0.005	0.000	0.000	0.000	0.000
335	E	335	SER	0	-0.077	-0.039	28.683	-0.001	-0.001	0.000	0.000	0.000	0.000
336	E	336	ASP	-1	-0.908	-0.957	28.988	-0.011	-0.011	0.000	0.000	0.000	0.000
337	E	337	VAL	0	0.012	0.018	30.180	-0.004	-0.004	0.000	0.000	0.000	0.000
338	E	338	ASP	-1	-0.908	-0.953	26.351	-0.041	-0.041	0.000	0.000	0.000	0.000
339	E	339	PRO	0	-0.015	-0.025	26.378	0.002	0.002	0.000	0.000	0.000	0.000
340	E	340	ILE	0	-0.010	0.015	23.146	-0.005	-0.005	0.000	0.000	0.000	0.000
341	E	341	THR	0	-0.049	-0.027	20.510	-0.009	-0.009	0.000	0.000	0.000	0.000
342	E	342	ALA	0	-0.009	-0.013	20.835	0.005	0.005	0.000	0.000	0.000	0.000
343	E	343	GLN	0	-0.032	-0.016	15.580	0.005	0.005	0.000	0.000	0.000	0.000
344	E	344	VAL	0	0.011	0.035	15.788	-0.006	-0.006	0.000	0.000	0.000	0.000
345	E	345	LYS	1	0.918	0.950	14.875	-0.011	-0.011	0.000	0.000	0.000	0.000
346	E	346	GLN	0	0.019	-0.011	16.931	0.032	0.032	0.000	0.000	0.000	0.000
347	E	347	MET	0	-0.081	-0.034	14.740	0.008	0.008	0.000	0.000	0.000	0.000
348	E	348	PRO	0	0.028	0.007	20.267	-0.002	-0.002	0.000	0.000	0.000	0.000
349	E	349	THR	0	-0.006	-0.017	21.975	0.004	0.004	0.000	0.000	0.000	0.000
350	E	350	LEU	0	0.050	0.028	19.797	0.008	0.008	0.000	0.000	0.000	0.000
351	E	351	GLU	-1	-0.776	-0.890	19.533	0.188	0.188	0.000	0.000	0.000	0.000
352	E	352	GLN	0	0.013	0.036	17.839	0.023	0.023	0.000	0.000	0.000	0.000
353	E	353	LEU	0	0.019	0.017	15.385	0.025	0.025	0.000	0.000	0.000	0.000
354	E	354	LYS	1	0.795	0.870	14.894	-0.137	-0.137	0.000	0.000	0.000	0.000
355	E	355	SER	0	-0.036	-0.035	14.007	0.072	0.072	0.000	0.000	0.000	0.000
356	E	356	TRP	0	-0.026	-0.007	10.955	0.099	0.099	0.000	0.000	0.000	0.000
357	E	357	VAL	0	-0.032	-0.012	10.121	0.092	0.092	0.000	0.000	0.000	0.000
358	E	358	ARG	1	0.821	0.864	9.630	-0.113	-0.113	0.000	0.000	0.000	0.000
359	E	359	ASN	0	-0.014	-0.006	7.555	0.134	0.134	0.000	0.000	0.000	0.000
360	E	360	ASN	0	0.026	-0.021	2.478	1.720	0.559	5.447	-1.274	-3.012	-0.008
361	E	361	GLY	0	0.049	0.037	6.018	0.105	0.105	0.000	0.000	0.000	0.000
362	E	362	GLU	-1	-0.929	-0.963	3.643	-1.824	-1.232	0.011	-0.276	-0.327	-0.002
363	E	363	ALA	0	-0.057	-0.016	8.145	-0.061	-0.061	0.000	0.000	0.000	0.000

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