FMO DATABASE

FMODB ID: 539GZ

Calculation Name: 4U7U-E-Xray322

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: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	363
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-5444099.185181
FMO2-HF: Nuclear repulsion	5302110.376513
FMO2-HF: Total energy	-141988.808668
FMO2-MP2: Total energy	-142397.627685

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.
-10.432	-4.731	4.36	-3.267	-6.795	0.001

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 : 0.032 / 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	E	3	ASN	0	0.025	0.003	3.560	-0.389	2.546	-0.002	-1.488	-1.445	0.008
4	E	4	PHE	0	-0.015	-0.004	5.850	0.725	0.725	0.000	0.000	0.000	0.000
5	E	5	ILE	0	0.029	0.027	8.327	-0.130	-0.130	0.000	0.000	0.000	0.000
6	E	6	ASN	0	-0.048	-0.021	10.287	0.119	0.119	0.000	0.000	0.000	0.000
7	E	7	ILE	0	0.043	0.022	13.812	0.012	0.012	0.000	0.000	0.000	0.000
8	E	8	HIS	0	0.043	0.031	16.463	0.032	0.032	0.000	0.000	0.000	0.000
9	E	9	VAL	0	0.010	0.001	19.968	0.009	0.009	0.000	0.000	0.000	0.000
10	E	10	LEU	0	-0.026	0.002	23.143	-0.002	-0.002	0.000	0.000	0.000	0.000
11	E	11	ILE	0	0.004	-0.002	26.598	0.004	0.004	0.000	0.000	0.000	0.000
12	E	12	SER	0	0.001	0.003	29.112	-0.002	-0.002	0.000	0.000	0.000	0.000
13	E	13	HIS	0	-0.036	-0.007	30.901	0.001	0.001	0.000	0.000	0.000	0.000
14	E	14	SER	0	0.054	0.023	35.341	-0.002	-0.002	0.000	0.000	0.000	0.000
15	E	15	PRO	0	0.000	-0.012	38.821	0.000	0.000	0.000	0.000	0.000	0.000
16	E	16	SER	0	0.003	-0.001	38.087	0.002	0.002	0.000	0.000	0.000	0.000
17	E	17	CYS	0	0.032	0.006	39.531	-0.002	-0.002	0.000	0.000	0.000	0.000
18	E	18	LEU	0	-0.011	0.015	33.433	0.003	0.003	0.000	0.000	0.000	0.000
19	E	19	ASN	0	-0.065	-0.053	33.858	-0.001	-0.001	0.000	0.000	0.000	0.000
20	E	20	ARG	1	0.914	0.977	36.587	0.012	0.012	0.000	0.000	0.000	0.000
21	E	21	ASP	-1	-0.869	-0.943	38.980	-0.027	-0.027	0.000	0.000	0.000	0.000
22	E	22	ASP	-1	-0.919	-0.953	40.833	-0.022	-0.022	0.000	0.000	0.000	0.000
23	E	23	MET	0	0.015	0.010	43.832	0.002	0.002	0.000	0.000	0.000	0.000
24	E	24	ASN	0	-0.074	-0.041	43.666	0.001	0.001	0.000	0.000	0.000	0.000
25	E	25	MET	0	0.066	0.033	43.648	0.001	0.001	0.000	0.000	0.000	0.000
26	E	26	GLN	0	-0.014	-0.008	39.030	-0.001	-0.001	0.000	0.000	0.000	0.000
27	E	27	LYS	1	0.883	0.961	34.976	0.030	0.030	0.000	0.000	0.000	0.000
28	E	28	ASP	-1	-0.827	-0.898	36.669	-0.049	-0.049	0.000	0.000	0.000	0.000
29	E	29	ALA	0	0.004	-0.015	33.734	-0.001	-0.001	0.000	0.000	0.000	0.000
30	E	30	ILE	0	0.014	0.021	35.645	0.000	0.000	0.000	0.000	0.000	0.000
31	E	31	PHE	0	0.000	-0.009	28.557	-0.003	-0.003	0.000	0.000	0.000	0.000
32	E	32	GLY	0	0.083	0.052	33.963	0.004	0.004	0.000	0.000	0.000	0.000
33	E	33	GLY	0	-0.071	-0.020	35.211	0.004	0.004	0.000	0.000	0.000	0.000
34	E	34	LYS	1	0.862	0.920	37.441	0.068	0.068	0.000	0.000	0.000	0.000
35	E	35	ARG	1	0.898	0.954	37.322	0.040	0.040	0.000	0.000	0.000	0.000
36	E	36	ARG	1	0.770	0.862	32.203	0.089	0.089	0.000	0.000	0.000	0.000
37	E	37	VAL	0	0.062	0.035	35.225	0.002	0.002	0.000	0.000	0.000	0.000
38	E	38	ARG	1	0.837	0.885	31.409	0.049	0.049	0.000	0.000	0.000	0.000
39	E	39	ILE	0	-0.033	-0.003	30.312	0.007	0.007	0.000	0.000	0.000	0.000
40	E	40	SER	0	-0.054	-0.030	29.626	-0.002	-0.002	0.000	0.000	0.000	0.000
41	E	41	SER	0	0.106	0.035	25.495	0.002	0.002	0.000	0.000	0.000	0.000
42	E	42	GLN	0	-0.018	-0.011	26.745	0.005	0.005	0.000	0.000	0.000	0.000
43	E	43	SER	0	-0.040	-0.015	28.827	0.010	0.010	0.000	0.000	0.000	0.000
44	E	44	LEU	0	0.087	0.046	25.383	0.006	0.006	0.000	0.000	0.000	0.000
45	E	45	LYS	1	0.977	0.995	23.782	0.028	0.028	0.000	0.000	0.000	0.000
46	E	46	ARG	1	0.886	0.936	26.005	-0.005	-0.005	0.000	0.000	0.000	0.000
47	E	47	ALA	0	-0.007	0.000	28.268	0.006	0.006	0.000	0.000	0.000	0.000
48	E	48	MET	0	0.041	0.017	20.968	0.000	0.000	0.000	0.000	0.000	0.000
49	E	49	ARG	1	0.925	0.962	25.902	-0.025	-0.025	0.000	0.000	0.000	0.000
50	E	50	LYS	1	0.857	0.926	26.802	-0.037	-0.037	0.000	0.000	0.000	0.000
51	E	51	SER	0	0.022	0.045	26.729	0.000	0.000	0.000	0.000	0.000	0.000
52	E	52	GLY	0	0.062	0.020	29.345	0.006	0.006	0.000	0.000	0.000	0.000
53	E	53	TYR	0	0.025	-0.007	20.296	0.001	0.001	0.000	0.000	0.000	0.000
54	E	54	TYR	0	0.012	-0.008	22.644	0.014	0.014	0.000	0.000	0.000	0.000
55	E	55	ALA	0	-0.007	-0.006	24.920	0.013	0.013	0.000	0.000	0.000	0.000
56	E	56	GLN	0	-0.047	0.001	26.250	0.000	0.000	0.000	0.000	0.000	0.000
57	E	57	ASN	0	-0.038	-0.023	21.109	0.000	0.000	0.000	0.000	0.000	0.000
58	E	58	ILE	0	-0.064	-0.030	20.061	0.022	0.022	0.000	0.000	0.000	0.000
59	E	59	GLY	0	0.037	0.026	22.034	0.016	0.016	0.000	0.000	0.000	0.000
60	E	60	GLU	-1	-0.920	-0.958	25.083	0.070	0.070	0.000	0.000	0.000	0.000
61	E	61	SER	0	-0.094	-0.038	26.298	0.003	0.003	0.000	0.000	0.000	0.000
62	E	62	SER	0	-0.062	-0.076	27.190	-0.008	-0.008	0.000	0.000	0.000	0.000
63	E	63	LEU	0	-0.008	-0.004	28.929	-0.008	-0.008	0.000	0.000	0.000	0.000
64	E	64	ARG	1	0.851	0.923	26.351	-0.041	-0.041	0.000	0.000	0.000	0.000
65	E	65	THR	0	0.021	0.002	33.553	-0.005	-0.005	0.000	0.000	0.000	0.000
66	E	66	ILE	0	0.053	0.023	36.952	0.000	0.000	0.000	0.000	0.000	0.000
67	E	67	HIS	0	-0.048	-0.018	39.668	-0.001	-0.001	0.000	0.000	0.000	0.000
68	E	68	LEU	0	0.056	0.017	39.017	0.003	0.003	0.000	0.000	0.000	0.000
69	E	69	ALA	0	0.019	0.035	42.108	0.002	0.002	0.000	0.000	0.000	0.000
70	E	70	GLN	0	0.101	0.034	42.823	0.003	0.003	0.000	0.000	0.000	0.000
71	E	71	LEU	0	-0.050	-0.017	36.507	0.002	0.002	0.000	0.000	0.000	0.000
72	E	72	ARG	1	0.827	0.892	40.385	-0.027	-0.027	0.000	0.000	0.000	0.000
73	E	73	ASP	-1	-0.831	-0.899	42.616	0.035	0.035	0.000	0.000	0.000	0.000
74	E	74	VAL	0	-0.039	-0.020	38.403	0.002	0.002	0.000	0.000	0.000	0.000
75	E	75	LEU	0	-0.021	-0.020	35.923	0.004	0.004	0.000	0.000	0.000	0.000
76	E	76	ARG	1	0.769	0.846	39.545	-0.034	-0.034	0.000	0.000	0.000	0.000
77	E	77	GLN	0	-0.007	0.002	40.870	0.004	0.004	0.000	0.000	0.000	0.000
78	E	78	LYS	1	0.896	0.957	35.001	-0.070	-0.070	0.000	0.000	0.000	0.000
79	E	79	LEU	0	-0.021	-0.030	34.906	0.007	0.007	0.000	0.000	0.000	0.000
80	E	80	GLY	0	0.031	0.022	38.829	0.001	0.001	0.000	0.000	0.000	0.000
81	E	81	GLU	-1	-0.968	-0.978	40.176	0.060	0.060	0.000	0.000	0.000	0.000
82	E	82	ARG	1	0.844	0.930	32.351	-0.095	-0.095	0.000	0.000	0.000	0.000
83	E	83	PHE	0	-0.013	-0.009	35.134	0.003	0.003	0.000	0.000	0.000	0.000
84	E	84	ASP	-1	-0.840	-0.909	41.102	0.051	0.051	0.000	0.000	0.000	0.000
85	E	85	GLN	0	0.022	-0.003	43.476	0.001	0.001	0.000	0.000	0.000	0.000
86	E	86	LYS	1	0.992	0.981	44.744	-0.042	-0.042	0.000	0.000	0.000	0.000
87	E	87	ILE	0	0.046	0.051	40.170	0.000	0.000	0.000	0.000	0.000	0.000
88	E	88	ILE	0	0.021	0.020	39.921	0.002	0.002	0.000	0.000	0.000	0.000
89	E	89	ASP	-1	-0.803	-0.901	40.741	0.042	0.042	0.000	0.000	0.000	0.000
90	E	90	LYS	1	0.910	0.967	41.715	-0.044	-0.044	0.000	0.000	0.000	0.000
91	E	91	THR	0	0.017	-0.023	36.064	0.001	0.001	0.000	0.000	0.000	0.000
92	E	92	LEU	0	-0.008	0.003	37.879	0.000	0.000	0.000	0.000	0.000	0.000
93	E	93	ALA	0	0.005	-0.001	39.096	-0.002	-0.002	0.000	0.000	0.000	0.000
94	E	94	LEU	0	-0.048	-0.016	38.132	-0.003	-0.003	0.000	0.000	0.000	0.000
95	E	95	LEU	0	-0.025	-0.013	33.095	-0.001	-0.001	0.000	0.000	0.000	0.000
96	E	96	SER	0	-0.030	-0.014	35.829	-0.004	-0.004	0.000	0.000	0.000	0.000
97	E	97	GLY	0	-0.029	-0.012	38.229	-0.004	-0.004	0.000	0.000	0.000	0.000
98	E	98	LYS	1	0.816	0.912	40.613	-0.025	-0.025	0.000	0.000	0.000	0.000
99	E	99	SER	0	0.004	-0.003	43.470	0.002	0.002	0.000	0.000	0.000	0.000
100	E	100	VAL	0	-0.034	-0.022	42.921	-0.002	-0.002	0.000	0.000	0.000	0.000
101	E	101	ASP	-1	-0.869	-0.912	46.123	0.025	0.025	0.000	0.000	0.000	0.000
102	E	102	GLU	-1	-0.838	-0.905	48.713	0.034	0.034	0.000	0.000	0.000	0.000
103	E	103	ALA	0	0.014	0.003	50.256	-0.001	-0.001	0.000	0.000	0.000	0.000
104	E	104	GLU	-1	-0.892	-0.931	49.894	0.019	0.019	0.000	0.000	0.000	0.000
105	E	105	LYS	1	0.898	0.937	47.316	-0.015	-0.015	0.000	0.000	0.000	0.000
106	E	106	ILE	0	0.019	0.011	44.509	-0.001	-0.001	0.000	0.000	0.000	0.000
107	E	107	SER	0	-0.052	-0.021	43.969	0.001	0.001	0.000	0.000	0.000	0.000
108	E	108	ALA	0	0.021	0.011	38.997	0.000	0.000	0.000	0.000	0.000	0.000
109	E	109	ASP	-1	-0.818	-0.912	38.694	0.014	0.014	0.000	0.000	0.000	0.000
110	E	110	ALA	0	-0.016	-0.025	36.403	-0.004	-0.004	0.000	0.000	0.000	0.000
111	E	111	VAL	0	-0.055	-0.015	34.737	0.004	0.004	0.000	0.000	0.000	0.000
112	E	112	THR	0	0.018	0.020	32.549	-0.002	-0.002	0.000	0.000	0.000	0.000
113	E	113	PRO	0	-0.057	-0.047	28.446	0.001	0.001	0.000	0.000	0.000	0.000
114	E	114	TRP	0	0.039	0.024	30.739	0.005	0.005	0.000	0.000	0.000	0.000
115	E	115	VAL	0	0.047	0.025	26.070	-0.002	-0.002	0.000	0.000	0.000	0.000
116	E	116	VAL	0	0.035	0.015	29.372	0.000	0.000	0.000	0.000	0.000	0.000
117	E	117	GLY	0	0.044	0.024	28.161	0.000	0.000	0.000	0.000	0.000	0.000
118	E	118	GLU	-1	-0.734	-0.865	26.740	0.107	0.107	0.000	0.000	0.000	0.000
119	E	119	ILE	0	-0.013	-0.009	28.985	-0.003	-0.003	0.000	0.000	0.000	0.000
120	E	120	ALA	0	0.015	0.012	31.503	-0.004	-0.004	0.000	0.000	0.000	0.000
121	E	121	TRP	0	0.096	0.052	27.698	-0.008	-0.008	0.000	0.000	0.000	0.000
122	E	122	PHE	0	0.002	-0.026	29.555	-0.003	-0.003	0.000	0.000	0.000	0.000
123	E	123	CYS	0	-0.047	0.000	33.165	-0.008	-0.008	0.000	0.000	0.000	0.000
124	E	124	GLU	-1	-0.929	-0.962	31.929	0.115	0.115	0.000	0.000	0.000	0.000
125	E	125	GLN	0	-0.069	-0.033	31.914	-0.005	-0.005	0.000	0.000	0.000	0.000
126	E	126	VAL	0	0.016	-0.007	35.092	-0.004	-0.004	0.000	0.000	0.000	0.000
127	E	127	ALA	0	0.006	0.008	38.233	-0.004	-0.004	0.000	0.000	0.000	0.000
128	E	128	LYS	1	0.914	0.957	32.659	-0.112	-0.112	0.000	0.000	0.000	0.000
129	E	129	ALA	0	-0.017	-0.016	38.901	-0.003	-0.003	0.000	0.000	0.000	0.000
130	E	130	GLU	-1	-0.937	-0.964	40.522	0.045	0.045	0.000	0.000	0.000	0.000
131	E	131	ALA	0	-0.062	-0.020	42.704	-0.003	-0.003	0.000	0.000	0.000	0.000
132	E	132	ASP	-1	-0.962	-0.972	41.446	0.065	0.065	0.000	0.000	0.000	0.000
133	E	133	ASN	0	-0.076	-0.038	44.476	-0.002	-0.002	0.000	0.000	0.000	0.000
134	E	134	LEU	0	-0.033	0.004	39.184	-0.002	-0.002	0.000	0.000	0.000	0.000
135	E	135	ASP	-1	-0.841	-0.927	43.667	0.040	0.040	0.000	0.000	0.000	0.000
136	E	136	ASP	-1	-0.784	-0.914	40.959	0.048	0.048	0.000	0.000	0.000	0.000
137	E	137	LYS	1	0.904	0.934	39.245	-0.030	-0.030	0.000	0.000	0.000	0.000
138	E	138	LYS	1	0.879	0.940	38.329	-0.043	-0.043	0.000	0.000	0.000	0.000
139	E	139	LEU	0	0.090	0.063	35.680	0.004	0.004	0.000	0.000	0.000	0.000
140	E	140	LEU	0	0.004	-0.006	33.326	0.005	0.005	0.000	0.000	0.000	0.000
141	E	141	LYS	1	0.874	0.930	33.488	-0.064	-0.064	0.000	0.000	0.000	0.000
142	E	142	VAL	0	0.036	0.010	32.924	0.003	0.003	0.000	0.000	0.000	0.000
143	E	143	LEU	0	0.020	0.009	30.813	0.007	0.007	0.000	0.000	0.000	0.000
144	E	144	LYS	1	0.854	0.927	29.020	-0.049	-0.049	0.000	0.000	0.000	0.000
145	E	145	GLU	-1	-1.008	-0.985	27.783	0.102	0.102	0.000	0.000	0.000	0.000
146	E	146	ASP	-1	-0.858	-0.932	23.750	0.209	0.209	0.000	0.000	0.000	0.000
147	E	147	ILE	0	0.041	0.010	22.411	0.001	0.001	0.000	0.000	0.000	0.000
148	E	148	ALA	0	0.025	0.022	19.898	0.003	0.003	0.000	0.000	0.000	0.000
149	E	149	ALA	0	0.018	0.013	21.458	0.016	0.016	0.000	0.000	0.000	0.000
150	E	150	ILE	0	-0.044	-0.033	23.981	-0.007	-0.007	0.000	0.000	0.000	0.000
151	E	151	ARG	1	0.807	0.872	19.949	-0.140	-0.140	0.000	0.000	0.000	0.000
152	E	152	VAL	0	0.060	0.044	19.521	0.016	0.016	0.000	0.000	0.000	0.000
153	E	153	ASN	0	-0.055	-0.031	21.119	-0.003	-0.003	0.000	0.000	0.000	0.000
154	E	154	LEU	0	-0.090	-0.027	20.786	-0.021	-0.021	0.000	0.000	0.000	0.000
155	E	155	GLN	0	0.003	-0.004	18.064	0.003	0.003	0.000	0.000	0.000	0.000
156	E	156	GLN	0	-0.034	-0.016	20.949	0.002	0.002	0.000	0.000	0.000	0.000
157	E	157	GLY	0	0.006	-0.015	23.118	-0.023	-0.023	0.000	0.000	0.000	0.000
158	E	158	VAL	0	0.096	0.060	18.445	-0.006	-0.006	0.000	0.000	0.000	0.000
159	E	159	ASP	-1	-0.802	-0.869	20.323	0.075	0.075	0.000	0.000	0.000	0.000
160	E	160	ILE	0	-0.058	-0.048	22.391	-0.019	-0.019	0.000	0.000	0.000	0.000
161	E	161	ALA	0	0.036	0.041	17.818	-0.011	-0.011	0.000	0.000	0.000	0.000
162	E	162	LEU	0	0.017	0.010	16.221	-0.010	-0.010	0.000	0.000	0.000	0.000
163	E	163	SER	0	-0.073	-0.042	18.711	-0.036	-0.036	0.000	0.000	0.000	0.000
164	E	164	GLY	0	0.036	0.034	21.499	-0.018	-0.018	0.000	0.000	0.000	0.000
165	E	165	ARG	1	0.722	0.824	22.627	-0.085	-0.085	0.000	0.000	0.000	0.000
166	E	166	MET	0	-0.003	0.014	26.011	-0.002	-0.002	0.000	0.000	0.000	0.000
167	E	167	ALA	0	-0.028	-0.008	28.459	0.002	0.002	0.000	0.000	0.000	0.000
168	E	168	THR	0	-0.003	-0.017	31.058	-0.003	-0.003	0.000	0.000	0.000	0.000
169	E	169	SER	0	0.004	0.008	34.579	-0.001	-0.001	0.000	0.000	0.000	0.000
170	E	170	GLY	0	0.067	0.039	35.434	0.004	0.004	0.000	0.000	0.000	0.000
171	E	171	MET	0	0.001	-0.012	33.865	0.001	0.001	0.000	0.000	0.000	0.000
172	E	172	MET	0	0.051	0.038	29.891	0.005	0.005	0.000	0.000	0.000	0.000
173	E	173	THR	0	-0.064	-0.017	30.256	0.001	0.001	0.000	0.000	0.000	0.000
174	E	174	GLU	-1	-0.962	-0.986	30.627	0.037	0.037	0.000	0.000	0.000	0.000
175	E	175	LEU	0	0.035	0.013	28.037	0.004	0.004	0.000	0.000	0.000	0.000
176	E	176	GLY	0	-0.002	0.010	26.660	0.013	0.013	0.000	0.000	0.000	0.000
177	E	177	LYS	1	0.867	0.939	25.281	-0.022	-0.022	0.000	0.000	0.000	0.000
178	E	178	VAL	0	-0.016	0.004	20.561	0.012	0.012	0.000	0.000	0.000	0.000
179	E	179	ASP	-1	-0.864	-0.923	19.139	-0.053	-0.053	0.000	0.000	0.000	0.000
180	E	180	GLY	0	0.002	0.014	18.652	0.028	0.028	0.000	0.000	0.000	0.000
181	E	181	ALA	0	0.053	0.034	13.892	-0.023	-0.023	0.000	0.000	0.000	0.000
182	E	182	MET	0	-0.075	-0.037	14.681	-0.026	-0.026	0.000	0.000	0.000	0.000
183	E	183	SER	0	-0.031	0.003	16.755	-0.010	-0.010	0.000	0.000	0.000	0.000
184	E	184	ILE	0	-0.017	-0.029	18.514	-0.006	-0.006	0.000	0.000	0.000	0.000
185	E	185	ALA	0	0.001	0.004	21.221	0.004	0.004	0.000	0.000	0.000	0.000
186	E	186	HIS	0	-0.057	-0.033	23.930	0.013	0.013	0.000	0.000	0.000	0.000
187	E	187	ALA	0	0.053	0.031	27.370	-0.008	-0.008	0.000	0.000	0.000	0.000
188	E	188	ILE	0	0.025	0.016	28.221	0.007	0.007	0.000	0.000	0.000	0.000
189	E	189	THR	0	0.043	0.038	30.033	-0.004	-0.004	0.000	0.000	0.000	0.000
190	E	190	THR	0	-0.042	-0.007	29.348	-0.002	-0.002	0.000	0.000	0.000	0.000
191	E	191	HIS	0	0.074	0.041	31.849	-0.003	-0.003	0.000	0.000	0.000	0.000
192	E	192	GLN	0	-0.034	-0.031	35.587	-0.002	-0.002	0.000	0.000	0.000	0.000
193	E	193	VAL	0	-0.054	-0.027	37.766	0.001	0.001	0.000	0.000	0.000	0.000
194	E	194	ASP	-1	-0.869	-0.923	40.339	-0.046	-0.046	0.000	0.000	0.000	0.000
195	E	195	SER	0	-0.051	-0.050	41.857	-0.001	-0.001	0.000	0.000	0.000	0.000
196	E	196	ASP	-1	-0.895	-0.924	44.094	-0.031	-0.031	0.000	0.000	0.000	0.000
197	E	197	ILE	0	0.000	-0.024	46.394	0.000	0.000	0.000	0.000	0.000	0.000
198	E	198	ASP	-1	-0.965	-0.977	48.758	-0.016	-0.016	0.000	0.000	0.000	0.000
199	E	199	TRP	0	0.006	-0.007	50.374	0.001	0.001	0.000	0.000	0.000	0.000
200	E	200	PHE	0	-0.002	0.015	50.420	0.001	0.001	0.000	0.000	0.000	0.000
201	E	201	THR	0	-0.015	-0.032	54.645	0.000	0.000	0.000	0.000	0.000	0.000
202	E	202	ALA	0	-0.024	-0.027	56.508	0.000	0.000	0.000	0.000	0.000	0.000
203	E	203	VAL	0	-0.001	0.013	58.447	0.000	0.000	0.000	0.000	0.000	0.000
204	E	204	ASP	-1	-0.885	-0.932	61.341	-0.003	-0.003	0.000	0.000	0.000	0.000
205	E	205	ASP	-1	-0.931	-0.966	62.845	-0.003	-0.003	0.000	0.000	0.000	0.000
206	E	206	LEU	0	-0.095	-0.052	65.310	0.001	0.001	0.000	0.000	0.000	0.000
207	E	207	GLN	0	-0.057	-0.043	67.572	0.000	0.000	0.000	0.000	0.000	0.000
208	E	208	GLU	-1	-0.919	-0.939	67.539	-0.006	-0.006	0.000	0.000	0.000	0.000
209	E	209	GLN	0	-0.039	-0.018	63.865	0.000	0.000	0.000	0.000	0.000	0.000
210	E	210	GLY	0	0.051	0.027	67.359	0.000	0.000	0.000	0.000	0.000	0.000
211	E	211	SER	0	-0.075	-0.037	66.511	0.000	0.000	0.000	0.000	0.000	0.000
212	E	212	ALA	0	0.025	-0.003	62.565	0.001	0.001	0.000	0.000	0.000	0.000
213	E	213	HIS	0	-0.027	-0.013	60.324	-0.001	-0.001	0.000	0.000	0.000	0.000
214	E	214	LEU	0	-0.018	0.000	56.867	0.001	0.001	0.000	0.000	0.000	0.000
215	E	215	GLY	0	-0.002	0.013	54.247	-0.001	-0.001	0.000	0.000	0.000	0.000
216	E	216	THR	0	-0.007	-0.005	51.072	0.000	0.000	0.000	0.000	0.000	0.000
217	E	217	GLN	0	-0.057	-0.037	44.234	0.002	0.002	0.000	0.000	0.000	0.000
218	E	218	GLU	-1	-0.825	-0.902	44.100	-0.032	-0.032	0.000	0.000	0.000	0.000
219	E	219	PHE	0	-0.066	-0.045	42.521	0.001	0.001	0.000	0.000	0.000	0.000
220	E	220	SER	0	0.080	0.037	39.269	-0.001	-0.001	0.000	0.000	0.000	0.000
221	E	221	SER	0	0.011	0.021	38.651	0.001	0.001	0.000	0.000	0.000	0.000
222	E	222	GLY	0	-0.028	-0.029	36.046	-0.002	-0.002	0.000	0.000	0.000	0.000
223	E	223	VAL	0	0.012	0.003	30.788	0.002	0.002	0.000	0.000	0.000	0.000
224	E	224	PHE	0	-0.023	-0.011	29.378	-0.005	-0.005	0.000	0.000	0.000	0.000
225	E	225	TYR	0	0.003	-0.010	20.934	-0.002	-0.002	0.000	0.000	0.000	0.000
226	E	226	ARG	1	0.799	0.880	23.787	0.041	0.041	0.000	0.000	0.000	0.000
227	E	227	TYR	0	0.023	-0.004	15.890	0.003	0.003	0.000	0.000	0.000	0.000
228	E	228	ALA	0	-0.009	-0.019	18.466	0.016	0.016	0.000	0.000	0.000	0.000
229	E	229	ASN	0	-0.042	-0.005	13.490	-0.008	-0.008	0.000	0.000	0.000	0.000
230	E	230	ILE	0	0.033	0.005	11.338	0.041	0.041	0.000	0.000	0.000	0.000
231	E	231	ASN	0	0.044	0.027	10.400	-0.058	-0.058	0.000	0.000	0.000	0.000
232	E	232	LEU	0	0.039	0.009	5.680	0.123	0.123	0.000	0.000	0.000	0.000
233	E	233	ALA	0	0.055	0.032	8.136	0.185	0.185	0.000	0.000	0.000	0.000
234	E	234	GLN	0	0.030	0.006	9.258	0.028	0.028	0.000	0.000	0.000	0.000
235	E	235	LEU	0	-0.024	-0.010	11.693	-0.008	-0.008	0.000	0.000	0.000	0.000
236	E	236	GLN	0	-0.060	-0.052	7.501	0.374	0.374	0.000	0.000	0.000	0.000
237	E	237	GLU	-1	-0.935	-0.955	12.304	0.143	0.143	0.000	0.000	0.000	0.000
238	E	238	ASN	0	-0.087	-0.057	14.793	-0.032	-0.032	0.000	0.000	0.000	0.000
239	E	239	LEU	0	-0.017	-0.018	14.619	-0.036	-0.036	0.000	0.000	0.000	0.000
240	E	240	GLY	0	-0.015	-0.004	17.394	-0.001	-0.001	0.000	0.000	0.000	0.000
241	E	241	GLY	0	-0.026	-0.004	14.205	-0.009	-0.009	0.000	0.000	0.000	0.000
242	E	242	ALA	0	-0.046	-0.003	13.372	0.080	0.080	0.000	0.000	0.000	0.000
243	E	243	SER	0	0.031	0.010	8.835	0.197	0.197	0.000	0.000	0.000	0.000
244	E	244	ARG	1	0.881	0.904	3.227	-5.974	-5.191	3.421	-0.981	-3.224	0.001
245	E	245	GLU	-1	-0.885	-0.945	7.010	0.176	0.176	0.000	0.000	0.000	0.000
246	E	246	GLN	0	0.052	0.029	8.199	-0.120	-0.120	0.000	0.000	0.000	0.000
247	E	247	ALA	0	0.000	0.008	9.253	-0.164	-0.164	0.000	0.000	0.000	0.000
248	E	248	LEU	0	0.006	-0.003	5.727	-0.226	-0.226	0.000	0.000	0.000	0.000
249	E	249	GLU	-1	-0.861	-0.922	10.202	0.061	0.061	0.000	0.000	0.000	0.000
250	E	250	ILE	0	-0.006	-0.018	13.035	-0.106	-0.106	0.000	0.000	0.000	0.000
251	E	251	ALA	0	-0.004	-0.012	11.857	-0.083	-0.083	0.000	0.000	0.000	0.000
252	E	252	THR	0	0.032	0.016	12.767	-0.105	-0.105	0.000	0.000	0.000	0.000
253	E	253	HIS	0	0.029	0.018	15.173	-0.074	-0.074	0.000	0.000	0.000	0.000
254	E	254	VAL	0	-0.026	-0.020	16.526	-0.033	-0.033	0.000	0.000	0.000	0.000
255	E	255	VAL	0	0.000	0.000	15.314	-0.033	-0.033	0.000	0.000	0.000	0.000
256	E	256	HIS	0	0.046	0.024	18.253	-0.017	-0.017	0.000	0.000	0.000	0.000
257	E	257	MET	0	-0.009	0.007	21.078	-0.013	-0.013	0.000	0.000	0.000	0.000
258	E	258	LEU	0	-0.028	-0.006	19.610	-0.009	-0.009	0.000	0.000	0.000	0.000
259	E	259	ALA	0	-0.009	-0.005	22.259	-0.013	-0.013	0.000	0.000	0.000	0.000
260	E	260	THR	0	-0.076	-0.036	23.959	0.000	0.000	0.000	0.000	0.000	0.000
261	E	261	GLU	-1	-0.916	-0.945	26.185	0.017	0.017	0.000	0.000	0.000	0.000
262	E	262	VAL	0	-0.002	-0.002	28.076	-0.010	-0.010	0.000	0.000	0.000	0.000
263	E	263	PRO	0	-0.040	-0.018	30.104	0.005	0.005	0.000	0.000	0.000	0.000
264	E	264	GLY	0	0.062	0.028	32.554	0.000	0.000	0.000	0.000	0.000	0.000
265	E	265	ALA	0	-0.050	-0.027	35.816	0.001	0.001	0.000	0.000	0.000	0.000
266	E	266	LYS	1	0.963	0.978	38.266	0.010	0.010	0.000	0.000	0.000	0.000
267	E	267	GLN	0	0.095	0.063	35.986	-0.002	-0.002	0.000	0.000	0.000	0.000
268	E	268	ARG	1	0.888	0.934	39.873	-0.005	-0.005	0.000	0.000	0.000	0.000
269	E	269	THR	0	0.018	-0.002	42.917	0.001	0.001	0.000	0.000	0.000	0.000
270	E	270	TYR	0	-0.016	0.012	41.637	0.000	0.000	0.000	0.000	0.000	0.000
271	E	271	ALA	0	-0.049	-0.014	40.027	-0.002	-0.002	0.000	0.000	0.000	0.000
272	E	272	ALA	0	0.070	0.046	36.520	-0.001	-0.001	0.000	0.000	0.000	0.000
273	E	273	PHE	0	-0.052	-0.036	34.746	-0.001	-0.001	0.000	0.000	0.000	0.000
274	E	274	ASN	0	0.014	-0.001	33.437	0.001	0.001	0.000	0.000	0.000	0.000
275	E	275	PRO	0	0.047	0.027	29.029	0.001	0.001	0.000	0.000	0.000	0.000
276	E	276	ALA	0	-0.020	-0.021	25.830	-0.004	-0.004	0.000	0.000	0.000	0.000
277	E	277	ASP	-1	-0.871	-0.942	27.762	-0.051	-0.051	0.000	0.000	0.000	0.000
278	E	278	MET	0	-0.040	0.007	22.482	-0.010	-0.010	0.000	0.000	0.000	0.000
279	E	279	VAL	0	0.002	-0.002	19.189	0.002	0.002	0.000	0.000	0.000	0.000
280	E	280	MET	0	-0.016	0.003	15.564	0.003	0.003	0.000	0.000	0.000	0.000
281	E	281	VAL	0	-0.023	-0.011	12.435	0.003	0.003	0.000	0.000	0.000	0.000
282	E	282	ASN	0	0.009	-0.008	12.001	-0.068	-0.068	0.000	0.000	0.000	0.000
283	E	283	PHE	0	0.009	0.014	6.580	0.055	0.055	0.000	0.000	0.000	0.000
284	E	284	SER	0	-0.024	-0.041	8.325	-0.130	-0.130	0.000	0.000	0.000	0.000
285	E	285	ASP	-1	-0.824	-0.914	5.645	-3.790	-3.790	0.000	0.000	0.000	0.000
286	E	286	MET	0	-0.042	-0.025	8.347	0.250	0.250	0.000	0.000	0.000	0.000
287	E	287	PRO	0	-0.057	0.017	12.115	0.028	0.028	0.000	0.000	0.000	0.000
288	E	288	LEU	0	0.035	0.005	14.102	0.041	0.041	0.000	0.000	0.000	0.000
289	E	289	SER	0	0.002	0.005	16.830	0.020	0.020	0.000	0.000	0.000	0.000
290	E	290	MET	0	0.036	0.024	18.974	-0.007	-0.007	0.000	0.000	0.000	0.000
291	E	291	ALA	0	0.023	0.010	21.731	0.019	0.019	0.000	0.000	0.000	0.000
292	E	292	ASN	0	0.002	-0.010	24.591	0.026	0.026	0.000	0.000	0.000	0.000
293	E	293	ALA	0	-0.022	0.009	24.854	0.006	0.006	0.000	0.000	0.000	0.000
294	E	294	PHE	0	-0.048	-0.028	25.640	0.012	0.012	0.000	0.000	0.000	0.000
295	E	295	GLU	-1	-0.885	-0.917	29.640	-0.101	-0.101	0.000	0.000	0.000	0.000
296	E	296	LYS	1	0.992	0.989	31.257	0.105	0.105	0.000	0.000	0.000	0.000
297	E	297	ALA	0	-0.057	-0.026	33.146	-0.001	-0.001	0.000	0.000	0.000	0.000
298	E	298	VAL	0	0.012	0.001	31.919	0.002	0.002	0.000	0.000	0.000	0.000
299	E	299	LYS	1	0.913	0.949	34.783	0.072	0.072	0.000	0.000	0.000	0.000
300	E	300	ALA	0	0.002	0.000	37.444	-0.002	-0.002	0.000	0.000	0.000	0.000
301	E	301	LYS	1	0.915	0.952	36.680	0.073	0.073	0.000	0.000	0.000	0.000
302	E	302	ASP	-1	-0.849	-0.902	38.517	-0.053	-0.053	0.000	0.000	0.000	0.000
303	E	303	GLY	0	0.013	0.012	38.321	-0.001	-0.001	0.000	0.000	0.000	0.000
304	E	304	PHE	0	0.047	-0.004	35.296	-0.003	-0.003	0.000	0.000	0.000	0.000
305	E	305	LEU	0	0.019	0.058	30.698	-0.006	-0.006	0.000	0.000	0.000	0.000
306	E	306	GLN	0	0.098	0.043	31.606	-0.007	-0.007	0.000	0.000	0.000	0.000
307	E	307	PRO	0	-0.018	-0.003	31.447	-0.007	-0.007	0.000	0.000	0.000	0.000
308	E	308	SER	0	-0.026	-0.057	29.945	-0.007	-0.007	0.000	0.000	0.000	0.000
309	E	309	ILE	0	0.039	0.017	26.373	-0.010	-0.010	0.000	0.000	0.000	0.000
310	E	310	GLN	0	-0.008	-0.012	26.790	-0.004	-0.004	0.000	0.000	0.000	0.000
311	E	311	ALA	0	-0.044	-0.025	27.799	-0.009	-0.009	0.000	0.000	0.000	0.000
312	E	312	PHE	0	-0.030	-0.020	19.917	-0.011	-0.011	0.000	0.000	0.000	0.000
313	E	313	ASN	0	0.075	0.029	23.086	-0.026	-0.026	0.000	0.000	0.000	0.000
314	E	314	GLN	0	-0.032	-0.008	23.468	-0.005	-0.005	0.000	0.000	0.000	0.000
315	E	315	TYR	0	-0.030	-0.028	22.383	-0.013	-0.013	0.000	0.000	0.000	0.000
316	E	316	TRP	0	0.038	-0.005	14.324	-0.019	-0.019	0.000	0.000	0.000	0.000
317	E	317	ASP	-1	-0.848	-0.923	19.844	-0.222	-0.222	0.000	0.000	0.000	0.000
318	E	318	ARG	1	0.842	0.913	21.345	0.144	0.144	0.000	0.000	0.000	0.000
319	E	319	VAL	0	-0.006	0.002	17.931	-0.006	-0.006	0.000	0.000	0.000	0.000
320	E	320	ALA	0	0.022	0.024	16.829	-0.032	-0.032	0.000	0.000	0.000	0.000
321	E	321	ASN	0	0.001	-0.016	17.424	-0.033	-0.033	0.000	0.000	0.000	0.000
322	E	322	GLY	0	-0.071	-0.024	19.766	-0.004	-0.004	0.000	0.000	0.000	0.000
323	E	323	TYR	0	-0.058	-0.044	16.544	0.020	0.020	0.000	0.000	0.000	0.000
324	E	324	GLY	0	-0.010	0.012	15.436	-0.057	-0.057	0.000	0.000	0.000	0.000
325	E	325	LEU	0	-0.040	-0.017	12.557	-0.078	-0.078	0.000	0.000	0.000	0.000
326	E	326	ASN	0	-0.001	-0.002	10.757	-0.008	-0.008	0.000	0.000	0.000	0.000
327	E	327	GLY	0	0.035	0.022	7.908	-0.199	-0.199	0.000	0.000	0.000	0.000
328	E	328	ALA	0	-0.008	0.017	7.684	0.163	0.163	0.000	0.000	0.000	0.000
329	E	329	ALA	0	0.023	-0.009	9.489	-0.001	-0.001	0.000	0.000	0.000	0.000
330	E	330	ALA	0	0.001	0.000	12.897	0.026	0.026	0.000	0.000	0.000	0.000
331	E	331	GLN	0	-0.031	-0.044	15.769	0.006	0.006	0.000	0.000	0.000	0.000
332	E	332	PHE	0	-0.017	0.002	19.334	0.011	0.011	0.000	0.000	0.000	0.000
333	E	333	SER	0	0.030	-0.002	21.702	0.002	0.002	0.000	0.000	0.000	0.000
334	E	334	LEU	0	0.018	0.019	25.407	0.005	0.005	0.000	0.000	0.000	0.000
335	E	335	SER	0	-0.089	-0.035	28.737	0.003	0.003	0.000	0.000	0.000	0.000
336	E	336	ASP	-1	-0.911	-0.958	29.093	-0.071	-0.071	0.000	0.000	0.000	0.000
337	E	337	VAL	0	-0.049	-0.048	29.946	-0.006	-0.006	0.000	0.000	0.000	0.000
338	E	338	ASP	-1	-0.790	-0.877	26.537	-0.128	-0.128	0.000	0.000	0.000	0.000
339	E	339	PRO	0	0.007	0.033	25.736	-0.007	-0.007	0.000	0.000	0.000	0.000
340	E	340	ILE	0	-0.021	-0.012	21.913	-0.005	-0.005	0.000	0.000	0.000	0.000
341	E	341	THR	0	-0.001	-0.012	20.832	-0.012	-0.012	0.000	0.000	0.000	0.000
342	E	342	ALA	0	-0.059	-0.014	20.563	-0.006	-0.006	0.000	0.000	0.000	0.000
343	E	343	GLN	0	0.023	-0.002	15.228	-0.008	-0.008	0.000	0.000	0.000	0.000
344	E	344	VAL	0	-0.002	0.016	15.496	-0.034	-0.034	0.000	0.000	0.000	0.000
345	E	345	LYS	1	0.991	1.003	15.376	0.184	0.184	0.000	0.000	0.000	0.000
346	E	346	GLN	0	-0.012	-0.023	17.361	0.013	0.013	0.000	0.000	0.000	0.000
347	E	347	MET	0	-0.051	-0.030	14.828	0.013	0.013	0.000	0.000	0.000	0.000
348	E	348	PRO	0	0.020	0.014	20.103	0.006	0.006	0.000	0.000	0.000	0.000
349	E	349	THR	0	0.028	0.011	21.846	0.008	0.008	0.000	0.000	0.000	0.000
350	E	350	LEU	0	0.043	0.018	20.195	-0.006	-0.006	0.000	0.000	0.000	0.000
351	E	351	GLU	-1	-0.847	-0.948	19.192	0.029	0.029	0.000	0.000	0.000	0.000
352	E	352	GLN	0	0.005	0.009	17.659	0.008	0.008	0.000	0.000	0.000	0.000
353	E	353	LEU	0	0.038	0.025	15.258	-0.009	-0.009	0.000	0.000	0.000	0.000
354	E	354	LYS	1	0.845	0.931	14.451	-0.045	-0.045	0.000	0.000	0.000	0.000
355	E	355	SER	0	-0.039	-0.025	13.637	0.038	0.038	0.000	0.000	0.000	0.000
356	E	356	TRP	0	0.033	0.021	11.455	0.015	0.015	0.000	0.000	0.000	0.000
357	E	357	VAL	0	-0.047	-0.023	9.805	-0.036	-0.036	0.000	0.000	0.000	0.000
358	E	358	ARG	1	0.895	0.939	9.033	-0.019	-0.019	0.000	0.000	0.000	0.000
359	E	359	ASN	0	-0.031	-0.007	7.811	0.033	0.033	0.000	0.000	0.000	0.000
360	E	360	ASN	0	0.055	0.029	2.551	1.020	2.852	0.941	-0.761	-2.012	-0.008
361	E	361	GLY	0	-0.012	0.000	5.434	-0.316	-0.316	0.000	0.000	0.000	0.000
362	E	362	GLU	-1	-0.983	-0.997	4.207	-2.010	-1.859	0.000	-0.037	-0.114	0.000
363	E	363	ALA	-1	-0.968	-0.965	8.661	-0.127	-0.127	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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