FMO DATABASE

FMODB ID: 668RZ

Calculation Name: 1R8G-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1R8G

Chain ID: A

ChEMBL ID:

UniProt ID: P77213

Base Structure: X-ray

Registration Date: 2023-06-19

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	352
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5768123.420145
FMO2-HF: Nuclear repulsion	5629222.537407
FMO2-HF: Total energy	-138900.882737
FMO2-MP2: Total energy	-139302.849862

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:3:LEU)

Summations of interaction energy for fragment #1(A:3:LEU)

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.
-13.608	-4.291	7.065	-4.179	-12.202	-0.011

Interaction energy analysis for fragmet #1(A:3:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.009 / q_NPA : -0.008

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	5	ASP	-1	-0.868	-0.937	3.256	-5.334	-2.436	0.048	-1.548	-1.398	0.002
4	A	6	PHE	0	-0.092	-0.047	5.917	0.448	0.448	0.000	0.000	0.000	0.000
5	A	7	HIS	0	-0.003	-0.001	7.005	0.030	0.030	0.000	0.000	0.000	0.000
6	A	8	VAL	0	-0.028	-0.007	9.810	0.131	0.131	0.000	0.000	0.000	0.000
7	A	9	SER	0	-0.056	-0.028	13.149	0.031	0.031	0.000	0.000	0.000	0.000
8	A	10	GLU	-1	-0.874	-0.922	15.204	-0.203	-0.203	0.000	0.000	0.000	0.000
9	A	11	PRO	0	-0.038	-0.038	18.502	0.013	0.013	0.000	0.000	0.000	0.000
10	A	12	PHE	0	-0.023	-0.010	19.126	0.013	0.013	0.000	0.000	0.000	0.000
11	A	13	THR	0	0.034	0.040	17.133	0.020	0.020	0.000	0.000	0.000	0.000
12	A	14	LEU	0	0.005	-0.005	18.936	0.012	0.012	0.000	0.000	0.000	0.000
13	A	15	GLY	0	0.026	0.036	18.130	-0.011	-0.011	0.000	0.000	0.000	0.000
14	A	16	ILE	0	-0.047	-0.027	19.004	0.016	0.016	0.000	0.000	0.000	0.000
15	A	17	GLU	-1	-0.790	-0.889	16.159	0.200	0.200	0.000	0.000	0.000	0.000
16	A	18	LEU	0	-0.039	-0.036	20.638	0.003	0.003	0.000	0.000	0.000	0.000
17	A	19	GLU	-1	-0.779	-0.871	20.231	0.199	0.199	0.000	0.000	0.000	0.000
18	A	20	MET	0	-0.010	0.005	24.437	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	21	GLN	0	-0.027	-0.023	28.185	0.004	0.004	0.000	0.000	0.000	0.000
20	A	22	VAL	0	0.024	0.013	30.168	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	23	VAL	0	-0.022	-0.016	32.721	0.004	0.004	0.000	0.000	0.000	0.000
22	A	24	ASN	0	0.024	0.002	36.051	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	25	PRO	0	-0.042	0.021	39.065	0.000	0.000	0.000	0.000	0.000	0.000
24	A	26	PRO	0	0.003	-0.021	42.470	0.000	0.000	0.000	0.000	0.000	0.000
25	A	27	GLY	0	-0.015	-0.010	43.486	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	28	TYR	0	-0.069	-0.085	39.805	0.000	0.000	0.000	0.000	0.000	0.000
27	A	29	ASP	-1	-0.866	-0.924	37.917	0.080	0.080	0.000	0.000	0.000	0.000
28	A	30	LEU	0	-0.061	-0.038	30.879	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	31	SER	0	0.042	0.006	33.776	0.000	0.000	0.000	0.000	0.000	0.000
30	A	32	GLN	0	-0.020	-0.025	32.426	0.012	0.012	0.000	0.000	0.000	0.000
31	A	33	ASP	-1	-0.922	-0.943	32.836	0.088	0.088	0.000	0.000	0.000	0.000
32	A	34	SER	0	-0.029	-0.059	30.568	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	35	SER	0	0.063	0.016	29.360	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	36	MET	0	-0.109	-0.054	30.519	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	37	LEU	0	0.023	0.009	31.738	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	38	ILE	0	0.113	0.068	25.961	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	39	ASP	-1	-0.852	-0.960	29.648	0.059	0.059	0.000	0.000	0.000	0.000
38	A	40	ALA	0	-0.073	-0.030	31.944	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	41	VAL	0	-0.032	-0.022	29.279	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	42	LYS	1	0.902	0.998	29.148	-0.058	-0.058	0.000	0.000	0.000	0.000
41	A	43	ASN	0	-0.115	-0.077	30.193	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	44	LYS	1	0.783	0.900	31.821	-0.033	-0.033	0.000	0.000	0.000	0.000
43	A	45	ILE	0	0.072	0.034	27.297	0.001	0.001	0.000	0.000	0.000	0.000
44	A	46	THR	0	-0.060	-0.019	28.831	0.000	0.000	0.000	0.000	0.000	0.000
45	A	47	ALA	0	-0.010	-0.001	26.194	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	48	GLY	0	-0.008	-0.003	23.204	0.007	0.007	0.000	0.000	0.000	0.000
47	A	49	GLU	-1	-0.906	-0.956	19.365	0.104	0.104	0.000	0.000	0.000	0.000
48	A	50	VAL	0	-0.005	-0.020	23.178	0.005	0.005	0.000	0.000	0.000	0.000
49	A	51	LYS	1	0.795	0.907	17.880	-0.145	-0.145	0.000	0.000	0.000	0.000
50	A	52	HIS	0	-0.025	-0.029	23.523	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	53	ASP	-1	-0.800	-0.893	22.293	0.183	0.183	0.000	0.000	0.000	0.000
52	A	54	ILE	0	-0.027	-0.018	22.555	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	55	THR	0	-0.091	-0.069	24.331	-0.008	-0.008	0.000	0.000	0.000	0.000
54	A	56	GLU	-1	-0.754	-0.830	26.961	0.105	0.105	0.000	0.000	0.000	0.000
55	A	57	SER	0	-0.028	0.022	28.388	-0.009	-0.009	0.000	0.000	0.000	0.000
56	A	58	MET	0	-0.043	-0.016	22.931	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	59	LEU	0	-0.005	0.003	26.612	0.001	0.001	0.000	0.000	0.000	0.000
58	A	60	GLU	-1	-0.869	-0.944	19.416	0.162	0.162	0.000	0.000	0.000	0.000
59	A	61	LEU	0	-0.019	-0.006	23.929	-0.011	-0.011	0.000	0.000	0.000	0.000
60	A	62	ALA	0	0.038	0.014	19.721	0.009	0.009	0.000	0.000	0.000	0.000
61	A	63	THR	0	-0.032	-0.004	21.486	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	64	ASP	-1	-0.836	-0.913	20.384	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	65	VAL	0	-0.030	-0.029	17.015	0.006	0.006	0.000	0.000	0.000	0.000
64	A	66	CYS	0	-0.051	-0.020	19.816	-0.010	-0.010	0.000	0.000	0.000	0.000
65	A	67	ARG	1	0.855	0.893	21.990	0.121	0.121	0.000	0.000	0.000	0.000
66	A	68	ASP	-1	-0.789	-0.875	24.514	-0.037	-0.037	0.000	0.000	0.000	0.000
67	A	69	ILE	0	0.067	0.023	26.400	0.004	0.004	0.000	0.000	0.000	0.000
68	A	70	ASN	0	-0.087	-0.038	27.758	0.008	0.008	0.000	0.000	0.000	0.000
69	A	71	GLN	0	0.021	-0.001	26.348	0.001	0.001	0.000	0.000	0.000	0.000
70	A	72	ALA	0	0.028	0.022	24.916	0.003	0.003	0.000	0.000	0.000	0.000
71	A	73	ALA	0	0.009	-0.006	26.537	0.006	0.006	0.000	0.000	0.000	0.000
72	A	74	GLY	0	-0.018	-0.003	29.933	0.004	0.004	0.000	0.000	0.000	0.000
73	A	75	GLN	0	0.085	0.036	24.657	0.009	0.009	0.000	0.000	0.000	0.000
74	A	76	PHE	0	0.057	0.019	23.887	0.003	0.003	0.000	0.000	0.000	0.000
75	A	77	SER	0	-0.019	0.000	29.056	0.004	0.004	0.000	0.000	0.000	0.000
76	A	78	ALA	0	-0.050	-0.036	31.217	0.002	0.002	0.000	0.000	0.000	0.000
77	A	79	MET	0	0.021	0.017	25.158	0.003	0.003	0.000	0.000	0.000	0.000
78	A	80	GLN	0	-0.051	-0.027	30.596	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	81	LYS	1	0.881	0.946	32.977	-0.014	-0.014	0.000	0.000	0.000	0.000
80	A	82	VAL	0	0.009	0.011	32.717	0.001	0.001	0.000	0.000	0.000	0.000
81	A	83	VAL	0	0.038	0.023	30.128	0.002	0.002	0.000	0.000	0.000	0.000
82	A	84	LEU	0	-0.011	-0.009	33.441	0.002	0.002	0.000	0.000	0.000	0.000
83	A	85	GLN	0	-0.086	-0.025	36.646	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	86	ALA	0	0.021	0.009	34.773	0.000	0.000	0.000	0.000	0.000	0.000
85	A	87	ALA	0	-0.011	-0.008	35.662	0.002	0.002	0.000	0.000	0.000	0.000
86	A	88	THR	0	0.012	0.005	37.242	0.000	0.000	0.000	0.000	0.000	0.000
87	A	89	ASP	-1	-0.951	-0.979	39.599	0.032	0.032	0.000	0.000	0.000	0.000
88	A	90	HIS	0	-0.058	-0.032	37.089	0.002	0.002	0.000	0.000	0.000	0.000
89	A	91	HIS	0	-0.084	-0.032	40.012	0.000	0.000	0.000	0.000	0.000	0.000
90	A	92	LEU	0	-0.011	-0.008	35.361	0.004	0.004	0.000	0.000	0.000	0.000
91	A	93	GLU	-1	-0.839	-0.902	37.507	0.045	0.045	0.000	0.000	0.000	0.000
92	A	94	ILE	0	-0.009	0.003	31.723	0.005	0.005	0.000	0.000	0.000	0.000
93	A	95	CYS	0	0.013	-0.004	33.181	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	96	GLY	0	0.021	0.016	30.662	0.006	0.006	0.000	0.000	0.000	0.000
95	A	97	GLY	0	-0.017	-0.016	30.256	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	98	GLY	0	-0.013	-0.020	27.797	0.006	0.006	0.000	0.000	0.000	0.000
97	A	99	THR	0	-0.006	-0.032	28.005	0.011	0.011	0.000	0.000	0.000	0.000
98	A	100	HIS	0	0.083	0.061	30.602	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	101	PRO	0	-0.019	-0.026	33.390	0.003	0.003	0.000	0.000	0.000	0.000
100	A	102	PHE	0	-0.028	-0.035	36.445	0.001	0.001	0.000	0.000	0.000	0.000
101	A	103	GLN	0	0.039	0.041	33.854	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	104	LYS	1	0.847	0.932	34.567	-0.086	-0.086	0.000	0.000	0.000	0.000
103	A	105	TRP	0	0.028	0.023	28.722	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	122	ASN	0	0.020	0.007	20.805	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	123	PHE	0	0.020	-0.008	17.269	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	124	GLY	0	0.027	0.012	23.447	-0.012	-0.012	0.000	0.000	0.000	0.000
107	A	125	TYR	0	0.053	0.001	26.946	0.005	0.005	0.000	0.000	0.000	0.000
108	A	126	LEU	0	-0.021	0.010	23.479	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	127	ILE	0	0.003	0.001	21.359	0.003	0.003	0.000	0.000	0.000	0.000
110	A	128	GLN	0	-0.089	-0.020	25.168	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	129	GLN	0	-0.055	-0.031	25.960	-0.022	-0.022	0.000	0.000	0.000	0.000
112	A	130	ALA	0	-0.007	-0.008	28.323	0.004	0.004	0.000	0.000	0.000	0.000
113	A	131	THR	0	0.022	0.024	26.132	0.012	0.012	0.000	0.000	0.000	0.000
114	A	132	VAL	0	-0.043	-0.029	23.481	-0.010	-0.010	0.000	0.000	0.000	0.000
115	A	133	PHE	0	-0.009	-0.007	24.664	0.008	0.008	0.000	0.000	0.000	0.000
116	A	134	GLY	0	-0.023	-0.034	22.106	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	135	GLN	0	-0.009	-0.006	22.337	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	136	HIS	0	-0.062	-0.033	16.789	0.017	0.017	0.000	0.000	0.000	0.000
119	A	137	VAL	0	-0.021	-0.008	18.121	-0.021	-0.021	0.000	0.000	0.000	0.000
120	A	138	HIS	0	-0.087	-0.048	12.990	0.004	0.004	0.000	0.000	0.000	0.000
121	A	139	VAL	0	0.006	-0.009	15.395	-0.026	-0.026	0.000	0.000	0.000	0.000
122	A	140	GLY	0	0.012	0.024	14.611	0.003	0.003	0.000	0.000	0.000	0.000
123	A	141	CYS	0	-0.094	-0.055	12.317	0.033	0.033	0.000	0.000	0.000	0.000
124	A	142	ALA	0	0.076	0.037	13.753	-0.038	-0.038	0.000	0.000	0.000	0.000
125	A	143	SER	0	0.027	-0.014	11.491	-0.084	-0.084	0.000	0.000	0.000	0.000
126	A	144	GLY	0	0.112	0.046	8.432	0.086	0.086	0.000	0.000	0.000	0.000
127	A	145	ASP	-1	-0.833	-0.927	9.105	-0.219	-0.219	0.000	0.000	0.000	0.000
128	A	146	ASP	-1	-0.853	-0.891	11.879	-0.177	-0.177	0.000	0.000	0.000	0.000
129	A	147	ALA	0	0.030	0.018	9.276	0.069	0.069	0.000	0.000	0.000	0.000
130	A	148	ILE	0	0.008	-0.003	7.776	0.078	0.078	0.000	0.000	0.000	0.000
131	A	149	TYR	0	-0.063	-0.049	11.492	0.037	0.037	0.000	0.000	0.000	0.000
132	A	150	LEU	0	0.023	0.013	14.242	0.023	0.023	0.000	0.000	0.000	0.000
133	A	151	LEU	0	0.018	0.016	10.518	0.017	0.017	0.000	0.000	0.000	0.000
134	A	152	HIS	1	0.803	0.879	13.637	-0.114	-0.114	0.000	0.000	0.000	0.000
135	A	153	GLY	0	0.003	-0.007	16.463	0.001	0.001	0.000	0.000	0.000	0.000
136	A	154	LEU	0	0.035	0.010	16.457	0.001	0.001	0.000	0.000	0.000	0.000
137	A	155	SER	0	-0.023	-0.002	16.562	0.019	0.019	0.000	0.000	0.000	0.000
138	A	156	ARG	1	0.805	0.893	19.022	-0.044	-0.044	0.000	0.000	0.000	0.000
139	A	157	PHE	0	0.002	-0.012	22.027	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	158	VAL	0	0.038	0.046	19.210	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	159	PRO	0	-0.041	-0.027	22.486	0.000	0.000	0.000	0.000	0.000	0.000
142	A	160	HIS	0	0.053	-0.002	25.872	0.005	0.005	0.000	0.000	0.000	0.000
143	A	161	PHE	0	-0.004	-0.008	20.735	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	162	ILE	0	0.009	0.012	22.880	0.001	0.001	0.000	0.000	0.000	0.000
145	A	163	ALA	0	-0.025	-0.018	26.367	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	164	LEU	0	-0.006	-0.007	28.521	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	165	SER	0	-0.022	-0.022	26.681	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	166	ALA	0	-0.054	-0.005	29.121	0.004	0.004	0.000	0.000	0.000	0.000
149	A	167	ALA	0	0.022	0.003	30.102	-0.008	-0.008	0.000	0.000	0.000	0.000
150	A	168	SER	0	-0.001	-0.009	29.234	0.004	0.004	0.000	0.000	0.000	0.000
151	A	169	PRO	0	0.039	0.051	31.873	0.006	0.006	0.000	0.000	0.000	0.000
152	A	170	TYR	0	0.009	0.017	34.956	0.000	0.000	0.000	0.000	0.000	0.000
153	A	171	MET	0	0.054	0.035	30.391	0.006	0.006	0.000	0.000	0.000	0.000
154	A	172	GLN	0	-0.016	-0.006	34.242	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	173	GLY	0	0.045	0.003	36.831	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	174	THR	0	-0.062	-0.020	38.617	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	175	ASP	-1	-0.758	-0.848	37.964	0.076	0.076	0.000	0.000	0.000	0.000
158	A	176	THR	0	-0.013	-0.021	33.752	0.000	0.000	0.000	0.000	0.000	0.000
159	A	177	ARG	1	0.886	0.931	36.728	-0.066	-0.066	0.000	0.000	0.000	0.000
160	A	178	PHE	0	-0.040	-0.016	30.265	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	179	ALA	0	-0.003	0.020	32.572	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	180	SER	0	-0.036	-0.043	27.936	0.002	0.002	0.000	0.000	0.000	0.000
163	A	181	SER	0	-0.053	-0.045	29.333	0.007	0.007	0.000	0.000	0.000	0.000
164	A	182	ARG	1	0.960	1.014	20.698	-0.173	-0.173	0.000	0.000	0.000	0.000
165	A	183	PRO	0	-0.002	-0.015	23.446	0.015	0.015	0.000	0.000	0.000	0.000
166	A	184	ASN	0	-0.065	-0.044	23.819	0.017	0.017	0.000	0.000	0.000	0.000
167	A	185	ILE	0	0.016	0.023	23.486	0.005	0.005	0.000	0.000	0.000	0.000
168	A	186	PHE	0	0.024	0.006	19.698	0.014	0.014	0.000	0.000	0.000	0.000
169	A	187	SER	0	-0.093	-0.057	20.884	0.019	0.019	0.000	0.000	0.000	0.000
170	A	188	ALA	0	-0.001	0.010	22.688	0.001	0.001	0.000	0.000	0.000	0.000
171	A	189	PHE	0	-0.024	0.001	17.794	0.010	0.010	0.000	0.000	0.000	0.000
172	A	190	PRO	0	0.005	-0.016	16.036	-0.006	-0.006	0.000	0.000	0.000	0.000
173	A	191	ASP	-1	-0.815	-0.886	12.902	0.492	0.492	0.000	0.000	0.000	0.000
174	A	192	ASN	0	0.024	0.027	14.578	-0.007	-0.007	0.000	0.000	0.000	0.000
175	A	193	GLY	0	-0.037	-0.004	17.297	-0.010	-0.010	0.000	0.000	0.000	0.000
176	A	194	PRO	0	-0.059	-0.027	15.626	0.018	0.018	0.000	0.000	0.000	0.000
177	A	195	MET	0	0.047	0.027	9.233	0.038	0.038	0.000	0.000	0.000	0.000
178	A	196	PRO	0	-0.045	-0.013	10.480	-0.055	-0.055	0.000	0.000	0.000	0.000
179	A	197	TRP	0	0.004	-0.010	11.695	0.008	0.008	0.000	0.000	0.000	0.000
180	A	198	VAL	0	0.031	0.017	8.909	0.018	0.018	0.000	0.000	0.000	0.000
181	A	199	SER	0	-0.076	-0.050	12.031	-0.029	-0.029	0.000	0.000	0.000	0.000
182	A	200	ASN	0	0.010	0.003	11.079	-0.011	-0.011	0.000	0.000	0.000	0.000
183	A	201	TRP	0	0.066	0.011	3.040	0.011	0.717	0.067	-0.170	-0.602	-0.001
184	A	202	GLN	0	0.040	0.034	6.284	0.000	0.000	0.000	0.000	0.000	0.000
185	A	203	GLN	0	-0.020	-0.003	7.177	0.134	0.134	0.000	0.000	0.000	0.000
186	A	204	PHE	0	0.021	0.007	2.797	-0.652	0.031	0.220	-0.183	-0.720	0.001
187	A	205	GLU	-1	-0.802	-0.892	2.508	-3.133	-2.161	0.734	-0.448	-1.258	0.000
188	A	206	ALA	0	-0.077	-0.032	3.592	0.484	0.520	-0.002	0.109	-0.143	0.000
189	A	207	LEU	0	0.039	0.023	6.795	0.134	0.134	0.000	0.000	0.000	0.000
190	A	208	PHE	0	0.036	0.016	2.445	-3.317	-1.720	4.446	-1.274	-4.769	-0.016
191	A	209	ARG	1	0.942	0.981	4.573	-0.653	-0.521	-0.001	-0.012	-0.119	0.000
192	A	210	CYS	0	-0.112	-0.069	6.205	-0.198	-0.198	0.000	0.000	0.000	0.000
193	A	211	LEU	0	-0.004	-0.016	7.188	-0.080	-0.080	0.000	0.000	0.000	0.000
194	A	212	SER	0	0.004	-0.010	5.830	0.050	0.050	0.000	0.000	0.000	0.000
195	A	213	TYR	0	-0.045	-0.001	8.350	-0.090	-0.090	0.000	0.000	0.000	0.000
196	A	214	THR	0	-0.074	-0.024	11.510	-0.139	-0.139	0.000	0.000	0.000	0.000
197	A	215	THR	0	0.046	0.006	12.038	0.078	0.078	0.000	0.000	0.000	0.000
198	A	216	MET	0	-0.055	-0.022	13.297	-0.011	-0.011	0.000	0.000	0.000	0.000
199	A	217	ILE	0	-0.069	-0.030	7.131	-0.032	-0.032	0.000	0.000	0.000	0.000
200	A	218	ASP	-1	-0.888	-0.924	7.939	1.566	1.566	0.000	0.000	0.000	0.000
201	A	219	SER	0	-0.039	-0.040	4.404	0.527	0.632	-0.001	-0.011	-0.093	0.000
202	A	220	ILE	0	0.007	-0.020	2.666	-1.362	-0.553	1.038	-0.286	-1.561	0.003
203	A	221	LYS	1	0.913	0.962	5.262	-0.779	-0.759	-0.001	-0.001	-0.018	0.000
204	A	222	ASP	-1	-0.788	-0.881	7.963	0.876	0.876	0.000	0.000	0.000	0.000
205	A	223	LEU	0	-0.054	-0.021	6.399	-0.100	-0.100	0.000	0.000	0.000	0.000
206	A	224	HIS	1	0.819	0.894	9.990	-0.565	-0.565	0.000	0.000	0.000	0.000
207	A	225	TRP	0	0.048	0.022	6.860	-0.025	-0.025	0.000	0.000	0.000	0.000
208	A	226	ASP	-1	-0.745	-0.827	13.471	0.220	0.220	0.000	0.000	0.000	0.000
209	A	227	ILE	0	-0.012	-0.009	13.338	-0.028	-0.028	0.000	0.000	0.000	0.000
210	A	228	ARG	1	0.752	0.874	8.964	-0.529	-0.529	0.000	0.000	0.000	0.000
211	A	229	PRO	0	0.015	0.025	5.919	-0.082	-0.082	0.000	0.000	0.000	0.000
212	A	230	SER	0	0.033	0.013	6.085	0.267	0.267	0.000	0.000	0.000	0.000
213	A	231	PRO	0	0.003	0.003	2.681	-0.988	-0.094	0.454	-0.240	-1.108	0.000
214	A	232	HIS	0	0.047	0.012	3.072	-1.236	-0.771	0.063	-0.115	-0.413	0.000
215	A	233	PHE	0	0.009	-0.001	7.053	-0.054	-0.054	0.000	0.000	0.000	0.000
216	A	234	GLY	0	0.057	0.057	8.906	-0.018	-0.018	0.000	0.000	0.000	0.000
217	A	235	THR	0	-0.046	-0.023	9.979	0.025	0.025	0.000	0.000	0.000	0.000
218	A	236	VAL	0	-0.011	-0.009	10.102	0.060	0.060	0.000	0.000	0.000	0.000
219	A	237	GLU	-1	-0.760	-0.867	11.693	0.374	0.374	0.000	0.000	0.000	0.000
220	A	238	VAL	0	-0.012	-0.015	13.708	0.038	0.038	0.000	0.000	0.000	0.000
221	A	239	ARG	1	0.889	0.928	13.537	-0.345	-0.345	0.000	0.000	0.000	0.000
222	A	240	VAL	0	-0.015	-0.007	17.761	0.012	0.012	0.000	0.000	0.000	0.000
223	A	241	MET	0	-0.053	-0.008	20.540	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	242	ASP	-1	-0.708	-0.812	23.233	0.136	0.136	0.000	0.000	0.000	0.000
225	A	243	THR	0	-0.027	-0.035	25.708	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	244	PRO	0	-0.029	-0.016	26.641	-0.005	-0.005	0.000	0.000	0.000	0.000
227	A	245	LEU	0	0.021	0.019	29.867	0.001	0.001	0.000	0.000	0.000	0.000
228	A	246	THR	0	0.037	0.015	32.675	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	247	LEU	0	0.070	0.033	29.141	0.003	0.003	0.000	0.000	0.000	0.000
230	A	248	SER	0	-0.001	-0.004	30.178	0.000	0.000	0.000	0.000	0.000	0.000
231	A	249	HIS	0	0.017	0.005	30.682	-0.006	-0.006	0.000	0.000	0.000	0.000
232	A	250	ALA	0	0.040	0.030	26.527	0.001	0.001	0.000	0.000	0.000	0.000
233	A	251	VAL	0	0.014	0.009	26.313	0.001	0.001	0.000	0.000	0.000	0.000
234	A	252	ASN	0	0.013	-0.008	27.522	-0.009	-0.009	0.000	0.000	0.000	0.000
235	A	253	MET	0	-0.001	0.004	25.555	-0.005	-0.005	0.000	0.000	0.000	0.000
236	A	254	ALA	0	0.016	0.014	23.294	0.003	0.003	0.000	0.000	0.000	0.000
237	A	255	GLY	0	0.040	0.008	23.888	-0.008	-0.008	0.000	0.000	0.000	0.000
238	A	256	LEU	0	-0.024	-0.009	25.579	-0.007	-0.007	0.000	0.000	0.000	0.000
239	A	257	ILE	0	0.017	0.009	19.796	-0.005	-0.005	0.000	0.000	0.000	0.000
240	A	258	GLN	0	0.012	-0.001	21.594	0.002	0.002	0.000	0.000	0.000	0.000
241	A	259	ALA	0	0.005	0.000	22.651	-0.013	-0.013	0.000	0.000	0.000	0.000
242	A	260	THR	0	-0.026	-0.031	22.470	-0.006	-0.006	0.000	0.000	0.000	0.000
243	A	261	ALA	0	0.008	-0.004	18.985	-0.005	-0.005	0.000	0.000	0.000	0.000
244	A	262	HIS	0	0.012	0.000	20.620	-0.021	-0.021	0.000	0.000	0.000	0.000
245	A	263	TRP	0	-0.020	0.006	22.983	-0.006	-0.006	0.000	0.000	0.000	0.000
246	A	264	LEU	0	-0.037	-0.010	19.555	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	265	LEU	0	-0.009	-0.013	16.236	-0.007	-0.007	0.000	0.000	0.000	0.000
248	A	266	THR	0	-0.074	-0.048	20.467	-0.014	-0.014	0.000	0.000	0.000	0.000
249	A	267	GLU	-1	-0.936	-0.970	23.868	-0.060	-0.060	0.000	0.000	0.000	0.000
250	A	268	ARG	1	0.736	0.871	17.082	0.138	0.138	0.000	0.000	0.000	0.000
251	A	269	PRO	0	-0.014	0.009	23.093	0.002	0.002	0.000	0.000	0.000	0.000
252	A	270	PHE	0	-0.009	-0.011	22.305	0.009	0.009	0.000	0.000	0.000	0.000
253	A	271	LYS	1	0.959	1.002	21.859	-0.005	-0.005	0.000	0.000	0.000	0.000
254	A	272	HIS	0	-0.020	-0.021	17.378	0.022	0.022	0.000	0.000	0.000	0.000
255	A	273	GLN	0	0.017	0.007	20.026	-0.014	-0.014	0.000	0.000	0.000	0.000
256	A	274	GLU	-1	-0.826	-0.899	18.198	0.161	0.161	0.000	0.000	0.000	0.000
257	A	275	LYS	1	0.884	0.944	19.786	-0.050	-0.050	0.000	0.000	0.000	0.000
258	A	276	ASP	-1	-0.776	-0.875	21.217	0.048	0.048	0.000	0.000	0.000	0.000
259	A	277	TYR	0	0.001	-0.013	16.046	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	278	LEU	0	-0.037	-0.005	21.218	0.009	0.009	0.000	0.000	0.000	0.000
261	A	279	LEU	0	0.015	0.005	24.040	0.005	0.005	0.000	0.000	0.000	0.000
262	A	280	TYR	0	-0.047	-0.051	18.778	-0.005	-0.005	0.000	0.000	0.000	0.000
263	A	281	LYS	1	1.005	0.983	19.230	-0.222	-0.222	0.000	0.000	0.000	0.000
264	A	282	PHE	0	0.002	0.011	23.895	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	283	ASN	0	0.038	0.008	26.045	-0.009	-0.009	0.000	0.000	0.000	0.000
266	A	284	ARG	1	0.847	0.911	19.735	-0.211	-0.211	0.000	0.000	0.000	0.000
267	A	285	PHE	0	0.010	0.002	25.406	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	286	GLN	0	0.001	-0.005	28.077	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	287	ALA	0	0.038	0.033	27.512	-0.006	-0.006	0.000	0.000	0.000	0.000
270	A	288	CYS	0	0.009	0.027	26.630	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	289	ARG	1	0.889	0.943	29.296	-0.085	-0.085	0.000	0.000	0.000	0.000
272	A	290	TYR	0	-0.036	-0.032	32.650	-0.005	-0.005	0.000	0.000	0.000	0.000
273	A	291	GLY	0	0.068	0.057	32.098	-0.005	-0.005	0.000	0.000	0.000	0.000
274	A	292	LEU	0	0.012	-0.011	32.515	0.001	0.001	0.000	0.000	0.000	0.000
275	A	293	GLU	-1	-0.896	-0.936	34.365	0.044	0.044	0.000	0.000	0.000	0.000
276	A	294	GLY	0	-0.066	-0.027	33.134	0.000	0.000	0.000	0.000	0.000	0.000
277	A	295	VAL	0	-0.075	-0.045	33.958	-0.004	-0.004	0.000	0.000	0.000	0.000
278	A	296	ILE	0	-0.016	0.006	27.417	0.007	0.007	0.000	0.000	0.000	0.000
279	A	297	THR	0	-0.024	-0.026	30.273	-0.007	-0.007	0.000	0.000	0.000	0.000
280	A	298	ASP	-1	-0.790	-0.881	29.344	0.053	0.053	0.000	0.000	0.000	0.000
281	A	299	PRO	0	-0.026	-0.012	25.726	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	300	HIS	0	-0.105	-0.080	25.633	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	301	THR	0	-0.019	-0.032	30.400	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	302	GLY	0	-0.024	0.004	32.784	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	303	ASP	-1	-0.880	-0.944	34.421	0.036	0.036	0.000	0.000	0.000	0.000
286	A	304	ARG	1	0.892	0.929	33.870	-0.056	-0.056	0.000	0.000	0.000	0.000
287	A	305	ARG	1	0.866	0.926	30.173	-0.049	-0.049	0.000	0.000	0.000	0.000
288	A	306	PRO	0	0.031	0.029	34.422	0.005	0.005	0.000	0.000	0.000	0.000
289	A	307	LEU	0	0.034	0.002	29.505	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	308	THR	0	0.042	0.049	33.309	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	309	GLU	-1	-0.789	-0.888	35.706	0.029	0.029	0.000	0.000	0.000	0.000
292	A	310	ASP	-1	-0.782	-0.863	30.611	0.040	0.040	0.000	0.000	0.000	0.000
293	A	311	THR	0	-0.026	-0.033	30.479	0.000	0.000	0.000	0.000	0.000	0.000
294	A	312	LEU	0	-0.007	0.005	32.010	-0.003	-0.003	0.000	0.000	0.000	0.000
295	A	313	ARG	1	0.819	0.878	33.298	-0.033	-0.033	0.000	0.000	0.000	0.000
296	A	314	LEU	0	-0.077	-0.023	26.235	-0.005	-0.005	0.000	0.000	0.000	0.000
297	A	315	LEU	0	0.022	-0.008	30.116	-0.006	-0.006	0.000	0.000	0.000	0.000
298	A	316	GLU	-1	-0.881	-0.928	31.960	0.007	0.007	0.000	0.000	0.000	0.000
299	A	317	LYS	1	0.873	0.953	29.291	0.000	0.000	0.000	0.000	0.000	0.000
300	A	318	ILE	0	-0.010	-0.007	26.558	-0.007	-0.007	0.000	0.000	0.000	0.000
301	A	319	ALA	0	0.055	0.036	29.408	-0.004	-0.004	0.000	0.000	0.000	0.000
302	A	320	PRO	0	-0.009	-0.010	31.862	-0.003	-0.003	0.000	0.000	0.000	0.000
303	A	321	SER	0	0.001	-0.010	26.847	-0.008	-0.008	0.000	0.000	0.000	0.000
304	A	322	ALA	0	0.038	0.022	28.573	-0.004	-0.004	0.000	0.000	0.000	0.000
305	A	323	HIS	0	-0.007	0.000	29.853	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	324	LYS	1	0.884	0.951	28.753	0.057	0.057	0.000	0.000	0.000	0.000
307	A	325	ILE	0	-0.022	-0.002	24.764	-0.007	-0.007	0.000	0.000	0.000	0.000
308	A	326	GLY	0	0.014	0.022	27.974	0.002	0.002	0.000	0.000	0.000	0.000
309	A	327	ALA	0	0.004	-0.011	28.142	0.005	0.005	0.000	0.000	0.000	0.000
310	A	328	SER	0	-0.034	-0.032	30.257	0.005	0.005	0.000	0.000	0.000	0.000
311	A	329	SER	0	0.042	0.025	33.279	0.003	0.003	0.000	0.000	0.000	0.000
312	A	330	ALA	0	0.008	0.020	30.229	0.004	0.004	0.000	0.000	0.000	0.000
313	A	331	ILE	0	-0.012	-0.011	28.675	0.005	0.005	0.000	0.000	0.000	0.000
314	A	332	GLU	-1	-0.892	-0.949	32.516	0.000	0.000	0.000	0.000	0.000	0.000
315	A	333	ALA	0	-0.064	-0.036	34.715	0.002	0.002	0.000	0.000	0.000	0.000
316	A	334	LEU	0	0.042	0.019	29.679	0.003	0.003	0.000	0.000	0.000	0.000
317	A	335	HIS	0	-0.062	-0.035	34.068	0.003	0.003	0.000	0.000	0.000	0.000
318	A	336	ARG	1	0.965	0.978	36.419	-0.011	-0.011	0.000	0.000	0.000	0.000
319	A	337	GLN	0	-0.014	0.010	34.626	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	338	VAL	0	-0.002	0.004	34.040	0.002	0.002	0.000	0.000	0.000	0.000
321	A	339	VAL	0	-0.055	-0.023	37.184	0.000	0.000	0.000	0.000	0.000	0.000
322	A	340	SER	0	-0.062	-0.047	40.628	0.000	0.000	0.000	0.000	0.000	0.000
323	A	341	GLY	0	0.000	0.018	39.998	0.000	0.000	0.000	0.000	0.000	0.000
324	A	342	LEU	0	-0.056	-0.037	38.551	0.003	0.003	0.000	0.000	0.000	0.000
325	A	343	ASN	0	0.069	0.037	35.169	0.003	0.003	0.000	0.000	0.000	0.000
326	A	344	GLU	-1	-0.838	-0.928	34.597	0.052	0.052	0.000	0.000	0.000	0.000
327	A	345	ALA	0	-0.043	-0.015	34.853	0.001	0.001	0.000	0.000	0.000	0.000
328	A	346	GLN	0	-0.058	-0.046	36.745	0.003	0.003	0.000	0.000	0.000	0.000
329	A	347	LEU	0	0.066	0.032	39.802	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	348	MET	0	-0.100	-0.023	34.285	0.000	0.000	0.000	0.000	0.000	0.000
331	A	349	ARG	1	0.786	0.853	36.734	-0.071	-0.071	0.000	0.000	0.000	0.000
332	A	350	ASP	-1	-0.829	-0.907	42.412	0.044	0.044	0.000	0.000	0.000	0.000
333	A	351	PHE	0	-0.006	0.008	43.455	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	352	VAL	0	-0.025	-0.023	42.811	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	353	ALA	0	-0.053	-0.015	45.778	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	354	ASP	-1	-0.966	-0.973	48.133	0.036	0.036	0.000	0.000	0.000	0.000
337	A	355	GLY	0	-0.068	-0.032	49.437	-0.002	-0.002	0.000	0.000	0.000	0.000
338	A	356	GLY	0	-0.036	0.000	47.323	0.000	0.000	0.000	0.000	0.000	0.000
339	A	357	SER	0	0.003	-0.012	46.291	0.002	0.002	0.000	0.000	0.000	0.000
340	A	358	LEU	0	0.065	0.018	40.310	0.000	0.000	0.000	0.000	0.000	0.000
341	A	359	ILE	0	0.010	0.012	41.488	0.001	0.001	0.000	0.000	0.000	0.000
342	A	360	GLY	0	0.014	0.004	42.842	0.000	0.000	0.000	0.000	0.000	0.000
343	A	361	LEU	0	-0.021	-0.015	39.112	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	362	VAL	0	0.009	0.007	37.285	0.000	0.000	0.000	0.000	0.000	0.000
345	A	363	LYS	1	0.886	0.952	39.238	-0.043	-0.043	0.000	0.000	0.000	0.000
346	A	364	LYS	1	0.936	0.977	41.579	-0.044	-0.044	0.000	0.000	0.000	0.000
347	A	365	HIS	0	0.009	-0.041	36.178	-0.005	-0.005	0.000	0.000	0.000	0.000
348	A	366	CYS	0	-0.053	-0.002	37.177	0.002	0.002	0.000	0.000	0.000	0.000
349	A	367	GLU	-1	-0.890	-0.941	38.448	0.037	0.037	0.000	0.000	0.000	0.000
350	A	368	ILE	0	-0.087	-0.045	36.929	-0.003	-0.003	0.000	0.000	0.000	0.000
351	A	369	TRP	0	0.018	0.012	30.522	-0.003	-0.003	0.000	0.000	0.000	0.000
352	A	370	ALA	0	-0.037	-0.003	35.841	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:LEU)