FMO DATABASE

FMODB ID: JM8J9

Calculation Name: 2R6I-A-Xray316

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2R6I

Chain ID: A

ChEMBL ID:

UniProt ID: A9CJ14

Base Structure: X-ray

Registration Date: 2021-09-06

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	270
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-3471999.207792
FMO2-HF: Nuclear repulsion	3367649.170054
FMO2-HF: Total energy	-104350.037738
FMO2-MP2: Total energy	-104656.695052

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:-7:ACE )

Summations of interaction energy for fragment #1(A:-7:ACE )

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.
8.933	-8.138	20.897	3.209	-7.034	-0.051

Interaction energy analysis for fragmet #1(A:-7:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.034 / q_NPA : -0.037

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	ASN	0	0.005	-0.032	2.316	9.204	1.178	2.374	6.916	-1.263	-0.008
4	A	-4	LEU	0	0.038	0.009	1.984	-0.696	-0.759	2.669	-1.479	-1.126	-0.003
5	A	-3	TYR	0	0.011	0.033	2.714	-1.520	-1.271	0.124	-0.062	-0.311	0.000
6	A	-2	PHE	0	0.020	0.005	4.724	-0.682	-0.677	0.000	-0.011	0.006	0.000
7	A	-1	GLN	0	-0.061	-0.018	6.496	-0.177	-0.177	0.000	0.000	0.000	0.000
8	A	0	GLY	0	0.101	0.057	7.133	-0.234	-0.234	0.000	0.000	0.000	0.000
9	A	1	MET	0	-0.026	-0.010	8.750	-0.227	-0.227	0.000	0.000	0.000	0.000
10	A	2	ARG	1	0.930	0.952	9.057	-0.573	-0.573	0.000	0.000	0.000	0.000
11	A	3	ASP	-1	-0.871	-0.928	11.801	0.495	0.495	0.000	0.000	0.000	0.000
12	A	4	LEU	0	-0.002	-0.013	13.023	-0.075	-0.075	0.000	0.000	0.000	0.000
13	A	5	LEU	0	-0.035	-0.012	14.029	-0.068	-0.068	0.000	0.000	0.000	0.000
14	A	6	ASN	0	-0.010	-0.027	16.160	-0.063	-0.063	0.000	0.000	0.000	0.000
15	A	7	ASP	-1	-0.791	-0.892	17.582	0.219	0.219	0.000	0.000	0.000	0.000
16	A	8	LEU	0	-0.026	-0.029	18.190	-0.034	-0.034	0.000	0.000	0.000	0.000
17	A	9	SER	0	-0.063	-0.030	20.458	-0.034	-0.034	0.000	0.000	0.000	0.000
18	A	10	GLU	-1	-1.005	-0.983	21.621	0.184	0.184	0.000	0.000	0.000	0.000
19	A	11	GLY	0	0.010	-0.013	24.166	-0.009	-0.009	0.000	0.000	0.000	0.000
20	A	12	LEU	0	0.001	0.002	20.996	-0.010	-0.010	0.000	0.000	0.000	0.000
21	A	13	SER	0	-0.083	-0.037	23.878	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	14	HIS	0	0.016	0.009	26.538	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	15	PRO	0	0.018	0.003	28.794	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	16	ASP	-1	-0.916	-0.960	32.067	0.077	0.077	0.000	0.000	0.000	0.000
25	A	17	PRO	0	0.050	0.008	32.814	0.004	0.004	0.000	0.000	0.000	0.000
26	A	18	ILE	0	0.005	0.013	34.133	0.001	0.001	0.000	0.000	0.000	0.000
27	A	19	LEU	0	-0.010	-0.019	30.805	0.000	0.000	0.000	0.000	0.000	0.000
28	A	20	ARG	1	0.929	0.988	28.651	-0.108	-0.108	0.000	0.000	0.000	0.000
29	A	21	ALA	0	-0.025	-0.014	29.647	0.005	0.005	0.000	0.000	0.000	0.000
30	A	22	GLN	0	-0.029	-0.016	31.188	0.005	0.005	0.000	0.000	0.000	0.000
31	A	23	ILE	0	0.024	0.008	25.238	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	24	GLN	0	0.016	0.009	26.524	0.012	0.012	0.000	0.000	0.000	0.000
33	A	25	MET	0	-0.095	-0.034	27.949	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	26	GLN	0	-0.040	-0.003	27.199	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	27	LYS	1	0.968	1.029	23.822	-0.110	-0.110	0.000	0.000	0.000	0.000
36	A	28	PRO	0	-0.003	-0.015	19.552	-0.013	-0.013	0.000	0.000	0.000	0.000
37	A	29	LEU	0	0.009	-0.013	18.664	0.024	0.024	0.000	0.000	0.000	0.000
38	A	30	PRO	0	0.001	0.016	22.258	-0.018	-0.018	0.000	0.000	0.000	0.000
39	A	31	LYS	1	0.952	0.945	25.088	-0.084	-0.084	0.000	0.000	0.000	0.000
40	A	32	ARG	1	0.713	0.848	26.569	-0.115	-0.115	0.000	0.000	0.000	0.000
41	A	33	PHE	0	-0.009	0.001	24.265	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	34	TYR	0	-0.050	-0.057	24.019	0.000	0.000	0.000	0.000	0.000	0.000
43	A	35	LYS	1	0.876	0.936	30.114	-0.078	-0.078	0.000	0.000	0.000	0.000
44	A	36	ASP	-1	-0.896	-0.953	30.881	0.086	0.086	0.000	0.000	0.000	0.000
45	A	37	VAL	0	-0.004	0.004	24.634	0.005	0.005	0.000	0.000	0.000	0.000
46	A	38	THR	0	-0.050	-0.025	28.075	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	39	VAL	0	0.023	0.015	25.463	0.009	0.009	0.000	0.000	0.000	0.000
48	A	40	ALA	0	-0.028	-0.010	27.628	-0.010	-0.010	0.000	0.000	0.000	0.000
49	A	41	ASP	-1	-0.886	-0.944	28.011	0.100	0.100	0.000	0.000	0.000	0.000
50	A	42	VAL	0	-0.056	-0.024	25.732	0.002	0.002	0.000	0.000	0.000	0.000
51	A	43	GLU	-1	-0.926	-0.960	28.991	0.077	0.077	0.000	0.000	0.000	0.000
52	A	44	GLU	-1	-0.976	-0.988	28.208	0.100	0.100	0.000	0.000	0.000	0.000
53	A	45	GLY	0	-0.027	-0.014	27.877	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	46	GLY	0	-0.027	-0.015	24.844	0.010	0.010	0.000	0.000	0.000	0.000
55	A	47	PHE	0	-0.039	-0.020	24.074	-0.012	-0.012	0.000	0.000	0.000	0.000
56	A	48	THR	0	0.011	0.007	23.648	0.017	0.017	0.000	0.000	0.000	0.000
57	A	49	ILE	0	-0.006	-0.005	22.036	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	50	LEU	0	-0.045	-0.021	24.886	0.000	0.000	0.000	0.000	0.000	0.000
59	A	51	LEU	0	0.000	0.002	24.011	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	52	ASP	-1	-0.801	-0.898	28.249	0.095	0.095	0.000	0.000	0.000	0.000
61	A	53	GLY	0	-0.010	-0.009	31.299	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	54	LYS	1	0.907	0.943	30.083	-0.099	-0.099	0.000	0.000	0.000	0.000
63	A	55	PRO	0	0.038	0.025	26.914	0.006	0.006	0.000	0.000	0.000	0.000
64	A	56	LEU	0	-0.003	0.014	20.677	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	57	ARG	1	0.833	0.887	21.926	-0.167	-0.167	0.000	0.000	0.000	0.000
66	A	58	THR	0	-0.006	-0.004	16.777	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	59	PRO	0	0.078	0.041	14.703	-0.031	-0.031	0.000	0.000	0.000	0.000
68	A	60	ALA	0	-0.068	-0.010	16.947	-0.037	-0.037	0.000	0.000	0.000	0.000
69	A	61	LYS	1	0.837	0.923	18.697	-0.239	-0.239	0.000	0.000	0.000	0.000
70	A	62	LYS	1	0.934	0.982	17.598	-0.292	-0.292	0.000	0.000	0.000	0.000
71	A	63	PRO	0	0.007	-0.007	21.440	0.005	0.005	0.000	0.000	0.000	0.000
72	A	64	LEU	0	0.038	0.037	17.449	0.014	0.014	0.000	0.000	0.000	0.000
73	A	65	VAL	0	0.007	0.008	20.225	-0.017	-0.017	0.000	0.000	0.000	0.000
74	A	66	ALA	0	0.005	-0.003	19.556	0.025	0.025	0.000	0.000	0.000	0.000
75	A	67	PRO	0	0.024	-0.001	19.060	-0.022	-0.022	0.000	0.000	0.000	0.000
76	A	68	SER	0	-0.019	-0.018	21.028	-0.016	-0.016	0.000	0.000	0.000	0.000
77	A	69	ARG	1	0.979	0.988	23.025	-0.093	-0.093	0.000	0.000	0.000	0.000
78	A	70	ALA	0	-0.018	-0.007	22.237	0.004	0.004	0.000	0.000	0.000	0.000
79	A	71	LEU	0	0.056	0.038	16.240	0.007	0.007	0.000	0.000	0.000	0.000
80	A	72	ALA	0	0.017	0.013	19.846	0.018	0.018	0.000	0.000	0.000	0.000
81	A	73	ASP	-1	-0.832	-0.937	22.266	0.122	0.122	0.000	0.000	0.000	0.000
82	A	74	LEU	0	-0.024	0.009	17.158	0.003	0.003	0.000	0.000	0.000	0.000
83	A	75	LEU	0	-0.031	-0.023	16.630	0.009	0.009	0.000	0.000	0.000	0.000
84	A	76	ARG	1	0.779	0.871	19.691	-0.126	-0.126	0.000	0.000	0.000	0.000
85	A	77	ASP	-1	-0.850	-0.939	21.571	0.127	0.127	0.000	0.000	0.000	0.000
86	A	78	GLU	-1	-0.761	-0.849	15.362	0.363	0.363	0.000	0.000	0.000	0.000
87	A	79	TRP	0	0.024	-0.005	18.745	-0.019	-0.019	0.000	0.000	0.000	0.000
88	A	80	ASP	-1	-0.812	-0.862	21.903	0.099	0.099	0.000	0.000	0.000	0.000
89	A	81	ALA	0	-0.030	-0.011	21.321	-0.017	-0.017	0.000	0.000	0.000	0.000
90	A	82	GLN	0	0.013	0.030	19.088	-0.009	-0.009	0.000	0.000	0.000	0.000
91	A	83	LYS	1	0.866	0.930	23.389	-0.114	-0.114	0.000	0.000	0.000	0.000
92	A	84	GLU	-1	-0.929	-0.961	25.996	0.077	0.077	0.000	0.000	0.000	0.000
93	A	85	VAL	0	-0.029	-0.022	22.626	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	86	VAL	0	-0.013	0.004	20.126	0.008	0.008	0.000	0.000	0.000	0.000
95	A	87	ASN	0	0.053	0.008	17.852	0.024	0.024	0.000	0.000	0.000	0.000
96	A	88	PRO	0	0.067	0.018	14.243	0.012	0.012	0.000	0.000	0.000	0.000
97	A	89	VAL	0	0.004	0.022	13.126	0.072	0.072	0.000	0.000	0.000	0.000
98	A	90	VAL	0	-0.024	-0.007	12.995	0.025	0.025	0.000	0.000	0.000	0.000
99	A	91	MET	0	-0.065	-0.022	14.102	-0.036	-0.036	0.000	0.000	0.000	0.000
100	A	92	PRO	0	0.057	0.025	10.286	0.076	0.076	0.000	0.000	0.000	0.000
101	A	93	VAL	0	0.015	0.014	11.064	0.105	0.105	0.000	0.000	0.000	0.000
102	A	94	SER	0	-0.030	-0.034	13.296	0.029	0.029	0.000	0.000	0.000	0.000
103	A	95	ARG	1	0.695	0.844	8.300	-0.781	-0.781	0.000	0.000	0.000	0.000
104	A	96	HIS	0	0.009	0.030	7.158	0.311	0.311	0.000	0.000	0.000	0.000
105	A	97	VAL	0	0.019	0.006	10.251	-0.009	-0.009	0.000	0.000	0.000	0.000
106	A	98	ASN	0	0.036	0.003	12.594	-0.076	-0.076	0.000	0.000	0.000	0.000
107	A	99	THR	0	0.011	0.018	7.041	0.012	0.012	0.000	0.000	0.000	0.000
108	A	100	ALA	0	-0.022	-0.004	10.330	-0.067	-0.067	0.000	0.000	0.000	0.000
109	A	101	ILE	0	-0.030	-0.009	12.008	-0.078	-0.078	0.000	0.000	0.000	0.000
110	A	102	ASP	-1	-0.855	-0.940	13.668	0.330	0.330	0.000	0.000	0.000	0.000
111	A	103	GLY	0	-0.028	-0.013	10.952	-0.043	-0.043	0.000	0.000	0.000	0.000
112	A	104	ILE	0	0.012	0.009	7.986	-0.069	-0.069	0.000	0.000	0.000	0.000
113	A	105	ALA	0	-0.043	-0.032	11.996	-0.080	-0.080	0.000	0.000	0.000	0.000
114	A	106	SER	0	-0.100	-0.041	15.347	-0.046	-0.046	0.000	0.000	0.000	0.000
115	A	107	ASP	-1	-0.896	-0.957	14.501	0.067	0.067	0.000	0.000	0.000	0.000
116	A	108	THR	0	0.002	-0.005	13.115	0.014	0.014	0.000	0.000	0.000	0.000
117	A	109	GLN	0	0.027	0.012	12.860	-0.014	-0.014	0.000	0.000	0.000	0.000
118	A	110	ALA	0	0.061	0.050	11.420	-0.041	-0.041	0.000	0.000	0.000	0.000
119	A	111	VAL	0	-0.002	-0.011	6.776	-0.062	-0.062	0.000	0.000	0.000	0.000
120	A	112	PHE	0	0.012	0.019	8.994	-0.124	-0.124	0.000	0.000	0.000	0.000
121	A	113	GLU	-1	-0.932	-0.991	11.457	-0.133	-0.133	0.000	0.000	0.000	0.000
122	A	114	ASP	-1	-0.889	-0.926	6.181	-0.935	-0.935	0.000	0.000	0.000	0.000
123	A	115	ILE	0	0.024	0.015	7.400	-0.156	-0.156	0.000	0.000	0.000	0.000
124	A	116	LEU	0	-0.013	-0.007	9.009	-0.035	-0.035	0.000	0.000	0.000	0.000
125	A	117	ARG	1	0.900	0.963	9.697	0.382	0.382	0.000	0.000	0.000	0.000
126	A	118	PHE	0	0.028	0.002	5.563	-0.071	-0.071	0.000	0.000	0.000	0.000
127	A	119	SER	0	-0.061	-0.047	10.623	0.067	0.067	0.000	0.000	0.000	0.000
128	A	120	SER	0	-0.057	-0.041	13.690	0.062	0.062	0.000	0.000	0.000	0.000
129	A	121	SER	0	-0.116	-0.057	13.657	0.023	0.023	0.000	0.000	0.000	0.000
130	A	122	ASP	-1	-0.723	-0.849	13.268	-0.484	-0.484	0.000	0.000	0.000	0.000
131	A	123	LEU	0	0.026	0.014	12.914	0.050	0.050	0.000	0.000	0.000	0.000
132	A	124	LEU	0	0.011	0.010	14.775	0.044	0.044	0.000	0.000	0.000	0.000
133	A	125	CYS	0	-0.062	-0.027	17.566	0.040	0.040	0.000	0.000	0.000	0.000
134	A	126	TYR	0	-0.075	-0.018	18.192	0.034	0.034	0.000	0.000	0.000	0.000
135	A	127	ARG	1	0.852	0.923	20.023	0.175	0.175	0.000	0.000	0.000	0.000
136	A	128	ALA	0	-0.023	-0.027	22.994	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	129	GLY	0	-0.013	-0.002	24.723	0.009	0.009	0.000	0.000	0.000	0.000
138	A	130	ASP	-1	-0.935	-0.953	27.824	-0.108	-0.108	0.000	0.000	0.000	0.000
139	A	131	PRO	0	-0.014	-0.025	27.521	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	132	GLU	-1	-0.863	-0.963	29.415	-0.104	-0.104	0.000	0.000	0.000	0.000
141	A	133	ALA	0	-0.037	-0.010	30.403	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	134	LEU	0	-0.013	0.021	22.732	0.001	0.001	0.000	0.000	0.000	0.000
143	A	135	VAL	0	0.054	0.041	25.756	-0.009	-0.009	0.000	0.000	0.000	0.000
144	A	136	ALA	0	-0.030	-0.014	27.181	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	137	ARG	1	0.904	0.946	24.195	0.112	0.112	0.000	0.000	0.000	0.000
146	A	138	GLN	0	0.025	0.021	21.433	0.006	0.006	0.000	0.000	0.000	0.000
147	A	139	THR	0	-0.050	-0.055	23.806	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	140	ASP	-1	-0.972	-0.971	26.429	-0.089	-0.089	0.000	0.000	0.000	0.000
149	A	141	TYR	0	-0.057	-0.048	22.264	0.008	0.008	0.000	0.000	0.000	0.000
150	A	142	TRP	0	-0.010	-0.019	17.316	-0.007	-0.007	0.000	0.000	0.000	0.000
151	A	143	ASP	-1	-0.856	-0.918	21.915	-0.139	-0.139	0.000	0.000	0.000	0.000
152	A	144	PRO	0	0.033	0.033	24.212	0.004	0.004	0.000	0.000	0.000	0.000
153	A	145	VAL	0	0.052	0.024	18.132	0.007	0.007	0.000	0.000	0.000	0.000
154	A	146	LEU	0	-0.004	-0.007	19.769	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	147	ASP	-1	-0.934	-0.975	22.154	-0.091	-0.091	0.000	0.000	0.000	0.000
156	A	148	TRP	0	0.008	0.011	18.392	0.002	0.002	0.000	0.000	0.000	0.000
157	A	149	ALA	0	0.041	0.018	20.196	0.009	0.009	0.000	0.000	0.000	0.000
158	A	150	THR	0	-0.084	-0.033	22.008	0.013	0.013	0.000	0.000	0.000	0.000
159	A	151	ASN	0	-0.047	-0.042	25.066	0.011	0.011	0.000	0.000	0.000	0.000
160	A	152	VAL	0	-0.056	-0.023	23.522	0.009	0.009	0.000	0.000	0.000	0.000
161	A	153	LEU	0	-0.044	-0.017	19.254	0.006	0.006	0.000	0.000	0.000	0.000
162	A	154	GLY	0	-0.027	0.006	23.390	0.002	0.002	0.000	0.000	0.000	0.000
163	A	155	ALA	0	-0.046	-0.018	20.639	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	156	ARG	1	0.940	0.950	22.524	0.077	0.077	0.000	0.000	0.000	0.000
165	A	157	PHE	0	0.003	0.001	17.448	0.001	0.001	0.000	0.000	0.000	0.000
166	A	158	ILE	0	-0.068	-0.040	22.347	0.013	0.013	0.000	0.000	0.000	0.000
167	A	159	LEU	0	0.052	0.030	22.225	-0.018	-0.018	0.000	0.000	0.000	0.000
168	A	160	VAL	0	-0.041	-0.033	21.646	0.014	0.014	0.000	0.000	0.000	0.000
169	A	161	GLU	-1	-0.886	-0.929	23.391	-0.135	-0.135	0.000	0.000	0.000	0.000
170	A	162	GLY	0	-0.012	-0.012	24.607	0.000	0.000	0.000	0.000	0.000	0.000
171	A	163	VAL	0	0.016	-0.002	23.239	-0.019	-0.019	0.000	0.000	0.000	0.000
172	A	164	MET	0	-0.105	-0.039	24.766	0.016	0.016	0.000	0.000	0.000	0.000
173	A	165	HIS	0	0.077	0.062	20.398	0.023	0.023	0.000	0.000	0.000	0.000
174	A	166	ARG	1	0.882	0.907	24.006	0.126	0.126	0.000	0.000	0.000	0.000
175	A	167	ASP	-1	-0.897	-0.931	21.540	-0.186	-0.186	0.000	0.000	0.000	0.000
176	A	168	GLN	0	0.031	0.026	18.763	0.033	0.033	0.000	0.000	0.000	0.000
177	A	169	PRO	0	0.007	0.004	21.802	0.009	0.009	0.000	0.000	0.000	0.000
178	A	170	ARG	1	0.968	0.957	22.737	0.098	0.098	0.000	0.000	0.000	0.000
179	A	171	GLU	-1	-0.937	-0.974	22.876	-0.073	-0.073	0.000	0.000	0.000	0.000
180	A	172	ALA	0	0.019	0.030	21.615	0.005	0.005	0.000	0.000	0.000	0.000
181	A	173	ILE	0	0.037	0.020	16.811	0.002	0.002	0.000	0.000	0.000	0.000
182	A	174	ALA	0	-0.022	-0.014	19.029	0.008	0.008	0.000	0.000	0.000	0.000
183	A	175	ALA	0	0.009	0.011	21.357	0.011	0.011	0.000	0.000	0.000	0.000
184	A	176	PHE	0	0.035	0.014	13.276	0.011	0.011	0.000	0.000	0.000	0.000
185	A	177	ALA	0	0.001	-0.018	16.867	0.008	0.008	0.000	0.000	0.000	0.000
186	A	178	VAL	0	-0.054	-0.019	17.925	0.022	0.022	0.000	0.000	0.000	0.000
187	A	179	THR	0	0.028	0.008	18.315	0.019	0.019	0.000	0.000	0.000	0.000
188	A	180	LEU	0	0.025	0.015	11.793	0.016	0.016	0.000	0.000	0.000	0.000
189	A	181	LYS	1	0.943	0.973	15.691	0.020	0.020	0.000	0.000	0.000	0.000
190	A	182	LYS	1	0.824	0.931	18.258	0.026	0.026	0.000	0.000	0.000	0.000
191	A	183	TYR	0	-0.092	-0.087	14.358	0.023	0.023	0.000	0.000	0.000	0.000
192	A	184	ASP	-1	-0.910	-0.944	14.415	0.095	0.095	0.000	0.000	0.000	0.000
193	A	185	THR	0	-0.036	-0.017	15.318	0.022	0.022	0.000	0.000	0.000	0.000
194	A	186	PRO	0	0.026	0.013	12.872	0.022	0.022	0.000	0.000	0.000	0.000
195	A	187	ILE	0	0.014	-0.012	11.398	0.075	0.075	0.000	0.000	0.000	0.000
196	A	188	ALA	0	0.011	0.021	11.487	0.055	0.055	0.000	0.000	0.000	0.000
197	A	189	LEU	0	0.027	0.008	9.736	0.000	0.000	0.000	0.000	0.000	0.000
198	A	190	ALA	0	-0.025	-0.015	7.163	0.034	0.034	0.000	0.000	0.000	0.000
199	A	191	ALA	0	-0.030	-0.008	6.405	0.238	0.238	0.000	0.000	0.000	0.000
200	A	192	LEU	0	0.064	0.017	7.567	-0.008	-0.008	0.000	0.000	0.000	0.000
201	A	193	HIS	0	-0.028	0.000	2.248	-0.307	-1.186	6.013	-3.008	-2.127	-0.019
202	A	194	THR	0	-0.033	-0.051	3.203	-0.680	-0.235	0.057	-0.238	-0.264	-0.001
203	A	195	MET	0	-0.003	-0.011	4.282	-0.691	-0.746	0.000	-0.003	0.058	0.000
204	A	196	THR	0	-0.013	0.003	5.938	-0.032	-0.032	0.000	0.000	0.000	0.000
205	A	197	SER	0	-0.049	0.013	2.084	5.195	-3.747	9.657	1.152	-1.866	-0.020
206	A	198	LEU	0	-0.067	-0.044	3.665	0.002	0.197	0.003	-0.058	-0.141	0.000
207	A	199	THR	0	-0.013	0.005	5.595	0.251	0.251	0.000	0.000	0.000	0.000
208	A	200	GLY	0	-0.005	0.003	7.843	0.063	0.063	0.000	0.000	0.000	0.000
209	A	201	SER	0	-0.012	-0.016	9.267	0.158	0.158	0.000	0.000	0.000	0.000
210	A	202	ALA	0	0.023	0.006	10.217	0.026	0.026	0.000	0.000	0.000	0.000
211	A	203	ILE	0	-0.037	-0.021	11.055	0.088	0.088	0.000	0.000	0.000	0.000
212	A	204	LEU	0	0.063	0.034	12.733	0.049	0.049	0.000	0.000	0.000	0.000
213	A	205	ALA	0	-0.046	-0.005	9.706	0.062	0.062	0.000	0.000	0.000	0.000
214	A	206	LEU	0	-0.022	-0.030	11.544	0.071	0.071	0.000	0.000	0.000	0.000
215	A	207	ALA	0	0.012	0.015	14.449	0.033	0.033	0.000	0.000	0.000	0.000
216	A	208	LEU	0	-0.032	-0.026	12.522	0.027	0.027	0.000	0.000	0.000	0.000
217	A	209	ALA	0	-0.054	-0.036	13.989	0.031	0.031	0.000	0.000	0.000	0.000
218	A	210	GLU	-1	-0.878	-0.903	15.797	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	211	GLY	0	-0.052	-0.018	18.677	0.005	0.005	0.000	0.000	0.000	0.000
220	A	212	GLU	-1	-0.996	-0.985	20.070	-0.068	-0.068	0.000	0.000	0.000	0.000
221	A	213	LEU	0	0.001	0.008	17.531	-0.009	-0.009	0.000	0.000	0.000	0.000
222	A	214	THR	0	-0.010	-0.009	18.959	0.015	0.015	0.000	0.000	0.000	0.000
223	A	215	LEU	0	0.027	-0.024	12.881	-0.013	-0.013	0.000	0.000	0.000	0.000
224	A	216	GLU	-1	-0.979	-0.976	16.144	-0.061	-0.061	0.000	0.000	0.000	0.000
225	A	217	GLU	-1	-0.869	-0.937	18.096	-0.090	-0.090	0.000	0.000	0.000	0.000
226	A	218	ALA	0	0.048	0.022	14.154	-0.021	-0.021	0.000	0.000	0.000	0.000
227	A	219	TRP	0	-0.052	-0.031	9.324	-0.055	-0.055	0.000	0.000	0.000	0.000
228	A	220	ALA	0	0.053	0.020	14.541	-0.027	-0.027	0.000	0.000	0.000	0.000
229	A	221	LEU	0	-0.036	0.003	16.626	-0.008	-0.008	0.000	0.000	0.000	0.000
230	A	222	ALA	0	0.023	-0.001	12.250	-0.027	-0.027	0.000	0.000	0.000	0.000
231	A	223	HIS	0	-0.084	-0.059	11.467	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	224	LEU	0	0.029	0.030	15.643	0.033	0.033	0.000	0.000	0.000	0.000
233	A	225	ASP	-1	-0.872	-0.945	18.084	-0.242	-0.242	0.000	0.000	0.000	0.000
234	A	226	GLU	-1	-0.916	-0.969	14.710	-0.320	-0.320	0.000	0.000	0.000	0.000
235	A	227	ASP	-1	-0.803	-0.907	19.039	-0.140	-0.140	0.000	0.000	0.000	0.000
236	A	228	TRP	0	-0.031	-0.003	21.168	0.021	0.021	0.000	0.000	0.000	0.000
237	A	229	THR	0	-0.012	-0.020	21.944	0.014	0.014	0.000	0.000	0.000	0.000
238	A	230	ALA	0	-0.025	0.002	22.427	0.013	0.013	0.000	0.000	0.000	0.000
239	A	231	GLU	-1	-0.931	-0.953	24.299	-0.082	-0.082	0.000	0.000	0.000	0.000
240	A	232	GLN	0	-0.014	0.003	26.739	0.015	0.015	0.000	0.000	0.000	0.000
241	A	233	TRP	0	-0.135	-0.087	26.079	0.006	0.006	0.000	0.000	0.000	0.000
242	A	234	GLY	0	-0.057	-0.018	27.019	0.007	0.007	0.000	0.000	0.000	0.000
243	A	235	GLU	-1	-0.972	-1.007	22.582	-0.088	-0.088	0.000	0.000	0.000	0.000
244	A	236	ASP	-1	-0.874	-0.933	19.668	-0.130	-0.130	0.000	0.000	0.000	0.000
245	A	237	GLU	-1	-0.953	-0.991	20.002	-0.055	-0.055	0.000	0.000	0.000	0.000
246	A	238	GLU	-1	-0.953	-0.978	17.314	-0.097	-0.097	0.000	0.000	0.000	0.000
247	A	239	ALA	0	0.011	0.005	16.001	-0.007	-0.007	0.000	0.000	0.000	0.000
248	A	240	LEU	0	-0.005	-0.017	15.190	-0.023	-0.023	0.000	0.000	0.000	0.000
249	A	241	GLU	-1	-0.915	-0.939	16.429	-0.012	-0.012	0.000	0.000	0.000	0.000
250	A	242	ARG	1	0.925	0.956	12.258	0.155	0.155	0.000	0.000	0.000	0.000
251	A	243	ARG	1	0.879	0.967	11.750	0.197	0.197	0.000	0.000	0.000	0.000
252	A	244	ALA	0	0.013	-0.006	12.242	0.021	0.021	0.000	0.000	0.000	0.000
253	A	245	VAL	0	-0.041	-0.018	10.950	0.043	0.043	0.000	0.000	0.000	0.000
254	A	246	ARG	1	0.958	0.975	7.380	0.508	0.508	0.000	0.000	0.000	0.000
255	A	247	LEU	0	0.013	0.009	8.918	0.062	0.062	0.000	0.000	0.000	0.000
256	A	248	ILE	0	-0.047	-0.012	11.600	0.038	0.038	0.000	0.000	0.000	0.000
257	A	249	ASP	-1	-0.772	-0.901	6.568	1.051	1.051	0.000	0.000	0.000	0.000
258	A	250	MET	0	0.008	0.038	8.414	0.051	0.051	0.000	0.000	0.000	0.000
259	A	251	ARG	1	0.985	0.992	9.195	-0.124	-0.124	0.000	0.000	0.000	0.000
260	A	252	ALA	0	-0.058	-0.024	10.856	-0.005	-0.005	0.000	0.000	0.000	0.000
261	A	253	ALA	0	-0.010	0.001	8.170	0.005	0.005	0.000	0.000	0.000	0.000
262	A	254	LEU	0	0.110	0.042	10.278	-0.026	-0.026	0.000	0.000	0.000	0.000
263	A	255	ASN	0	0.011	0.008	13.190	-0.027	-0.027	0.000	0.000	0.000	0.000
264	A	256	VAL	0	-0.020	-0.010	12.512	-0.019	-0.019	0.000	0.000	0.000	0.000
265	A	257	LEU	0	0.029	0.020	12.622	-0.015	-0.015	0.000	0.000	0.000	0.000
266	A	258	GLU	-1	-0.908	-0.956	14.755	0.044	0.044	0.000	0.000	0.000	0.000
267	A	259	SER	0	-0.101	-0.057	17.416	-0.011	-0.011	0.000	0.000	0.000	0.000
268	A	260	LEU	0	-0.016	-0.020	15.306	-0.007	-0.007	0.000	0.000	0.000	0.000
269	A	261	LYS	1	0.899	0.981	19.521	-0.115	-0.115	0.000	0.000	0.000	0.000
270	A	262	NME	0	-0.037	-0.020	21.713	-0.012	-0.012	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-7:ACE )