FMO DATABASE

FMODB ID: M34RZ

Calculation Name: 3FBQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3FBQ

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0F7

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:

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	288
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3776691.688462
FMO2-HF: Nuclear repulsion	3663837.507334
FMO2-HF: Total energy	-112854.181127
FMO2-MP2: Total energy	-113184.66944

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:4:PRO)

Summations of interaction energy for fragment #1(A:4:PRO)

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.
-0.746	0.669	0	-0.431	-0.982	0.002

Interaction energy analysis for fragmet #1(A:4:PRO)

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 : -0.028

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	6	VAL	0	0.010	0.006	3.880	-0.414	0.668	0.001	-0.390	-0.693	0.002
4	A	7	GLY	0	-0.012	-0.001	3.812	-0.223	-0.026	0.000	-0.035	-0.161	0.000
5	A	8	ASP	-1	-0.787	-0.905	4.783	-0.344	-0.208	-0.001	-0.006	-0.128	0.000
6	A	9	ILE	0	0.005	0.005	7.181	0.126	0.126	0.000	0.000	0.000	0.000
7	A	10	PHE	0	0.010	0.003	9.693	0.108	0.108	0.000	0.000	0.000	0.000
8	A	11	ARG	1	0.868	0.928	12.036	0.446	0.446	0.000	0.000	0.000	0.000
9	A	12	PHE	0	-0.040	-0.019	10.450	0.028	0.028	0.000	0.000	0.000	0.000
10	A	13	LEU	0	0.006	0.013	12.594	0.051	0.051	0.000	0.000	0.000	0.000
11	A	14	ASP	-1	-0.832	-0.905	15.779	-0.148	-0.148	0.000	0.000	0.000	0.000
12	A	15	ASN	0	-0.053	-0.024	16.098	0.018	0.018	0.000	0.000	0.000	0.000
13	A	16	GLY	0	0.022	0.008	20.098	0.011	0.011	0.000	0.000	0.000	0.000
14	A	17	ARG	1	0.774	0.883	22.641	0.091	0.091	0.000	0.000	0.000	0.000
15	A	18	THR	0	-0.014	-0.019	19.210	0.003	0.003	0.000	0.000	0.000	0.000
16	A	19	GLY	0	0.044	0.026	20.663	0.017	0.017	0.000	0.000	0.000	0.000
17	A	20	LEU	0	-0.059	-0.010	20.928	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	21	TYR	0	-0.025	-0.057	16.303	0.001	0.001	0.000	0.000	0.000	0.000
19	A	22	GLU	-1	-0.921	-0.931	16.091	-0.225	-0.225	0.000	0.000	0.000	0.000
20	A	23	ASN	0	-0.012	-0.035	15.819	-0.046	-0.046	0.000	0.000	0.000	0.000
21	A	24	TYR	0	-0.024	-0.041	15.674	0.004	0.004	0.000	0.000	0.000	0.000
22	A	25	LYS	1	0.787	0.871	6.549	0.672	0.672	0.000	0.000	0.000	0.000
23	A	26	GLU	-1	-0.960	-0.968	12.459	-0.248	-0.248	0.000	0.000	0.000	0.000
24	A	27	PHE	0	-0.020	-0.017	14.062	0.034	0.034	0.000	0.000	0.000	0.000
25	A	28	SER	0	-0.039	-0.025	12.541	0.029	0.029	0.000	0.000	0.000	0.000
26	A	29	THR	0	-0.060	-0.032	13.847	0.002	0.002	0.000	0.000	0.000	0.000
27	A	30	GLU	-1	-0.790	-0.867	6.782	-0.168	-0.168	0.000	0.000	0.000	0.000
28	A	31	LEU	0	-0.080	-0.052	10.792	0.022	0.022	0.000	0.000	0.000	0.000
29	A	32	ASN	0	-0.087	-0.040	6.741	0.142	0.142	0.000	0.000	0.000	0.000
30	A	33	MET	0	0.006	0.033	9.738	0.058	0.058	0.000	0.000	0.000	0.000
31	A	34	THR	0	0.028	0.008	11.009	0.011	0.011	0.000	0.000	0.000	0.000
32	A	35	ARG	1	0.815	0.907	13.531	-0.219	-0.219	0.000	0.000	0.000	0.000
33	A	36	GLU	-1	-0.919	-0.970	13.302	0.364	0.364	0.000	0.000	0.000	0.000
34	A	37	SER	0	0.012	0.003	16.678	-0.011	-0.011	0.000	0.000	0.000	0.000
35	A	38	ASN	0	-0.056	-0.042	19.327	0.005	0.005	0.000	0.000	0.000	0.000
36	A	39	GLY	0	0.026	0.023	18.161	-0.011	-0.011	0.000	0.000	0.000	0.000
37	A	40	VAL	0	-0.009	0.002	15.759	0.005	0.005	0.000	0.000	0.000	0.000
38	A	41	LYS	1	0.890	0.951	7.570	-0.866	-0.866	0.000	0.000	0.000	0.000
39	A	42	VAL	0	0.025	0.012	12.948	-0.015	-0.015	0.000	0.000	0.000	0.000
40	A	43	THR	0	-0.007	-0.031	8.750	0.057	0.057	0.000	0.000	0.000	0.000
41	A	44	ILE	0	0.017	0.014	11.242	-0.055	-0.055	0.000	0.000	0.000	0.000
42	A	45	ASN	0	-0.007	-0.007	6.668	-0.141	-0.141	0.000	0.000	0.000	0.000
43	A	46	ASP	-1	-0.755	-0.876	8.786	-0.362	-0.362	0.000	0.000	0.000	0.000
44	A	47	VAL	0	-0.025	-0.010	11.371	0.008	0.008	0.000	0.000	0.000	0.000
45	A	48	ILE	0	0.032	0.035	15.200	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	49	SER	0	0.062	0.026	17.784	0.008	0.008	0.000	0.000	0.000	0.000
47	A	50	ASP	-1	-0.744	-0.835	21.565	-0.085	-0.085	0.000	0.000	0.000	0.000
48	A	51	GLY	0	-0.008	-0.002	24.326	0.004	0.004	0.000	0.000	0.000	0.000
49	A	52	ARG	1	0.774	0.875	26.861	0.038	0.038	0.000	0.000	0.000	0.000
50	A	53	THR	0	0.041	0.005	23.257	0.008	0.008	0.000	0.000	0.000	0.000
51	A	54	LEU	0	-0.035	-0.001	20.100	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	55	SER	0	0.010	-0.011	17.864	0.002	0.002	0.000	0.000	0.000	0.000
53	A	56	ILE	0	0.003	-0.008	15.037	0.000	0.000	0.000	0.000	0.000	0.000
54	A	57	THR	0	0.025	0.021	9.979	-0.016	-0.016	0.000	0.000	0.000	0.000
55	A	58	TYR	0	-0.045	-0.020	10.936	0.060	0.060	0.000	0.000	0.000	0.000
56	A	59	SER	0	0.038	0.003	7.951	-0.145	-0.145	0.000	0.000	0.000	0.000
57	A	60	LEU	0	-0.025	-0.008	10.220	0.064	0.064	0.000	0.000	0.000	0.000
58	A	61	GLU	-1	-0.817	-0.887	7.462	0.726	0.726	0.000	0.000	0.000	0.000
59	A	62	SER	0	-0.002	-0.010	11.514	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	63	GLU	-1	-0.901	-0.943	14.280	0.214	0.214	0.000	0.000	0.000	0.000
61	A	64	GLN	0	-0.070	-0.044	16.499	-0.029	-0.029	0.000	0.000	0.000	0.000
62	A	65	ASP	-1	-0.806	-0.913	17.444	0.031	0.031	0.000	0.000	0.000	0.000
63	A	66	LEU	0	0.015	0.012	14.595	0.001	0.001	0.000	0.000	0.000	0.000
64	A	67	GLY	0	0.003	0.010	18.626	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	68	ASP	-1	-0.874	-0.928	19.194	-0.033	-0.033	0.000	0.000	0.000	0.000
66	A	69	ASP	-1	-0.952	-0.963	20.497	-0.056	-0.056	0.000	0.000	0.000	0.000
67	A	70	PRO	0	-0.060	-0.021	17.661	0.009	0.009	0.000	0.000	0.000	0.000
68	A	71	ILE	0	0.012	0.009	20.825	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	72	ILE	0	-0.017	-0.014	17.602	0.012	0.012	0.000	0.000	0.000	0.000
70	A	73	LEU	0	-0.003	0.013	21.670	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	74	GLY	0	0.045	-0.004	24.180	0.011	0.011	0.000	0.000	0.000	0.000
72	A	75	GLY	0	0.014	0.028	24.826	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	76	LEU	0	-0.038	-0.017	20.200	0.010	0.010	0.000	0.000	0.000	0.000
74	A	77	ASP	-1	-0.850	-0.918	23.637	0.011	0.011	0.000	0.000	0.000	0.000
75	A	78	ILE	0	-0.017	-0.021	24.914	0.005	0.005	0.000	0.000	0.000	0.000
76	A	79	MET	0	-0.048	-0.032	27.200	0.001	0.001	0.000	0.000	0.000	0.000
77	A	80	ASP	-1	-0.910	-0.962	29.994	0.004	0.004	0.000	0.000	0.000	0.000
78	A	81	ALA	0	-0.031	-0.009	30.167	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	82	HIS	0	-0.020	-0.013	32.278	0.000	0.000	0.000	0.000	0.000	0.000
80	A	83	GLY	0	0.036	0.025	34.099	0.001	0.001	0.000	0.000	0.000	0.000
81	A	84	SER	0	0.007	-0.008	29.087	0.001	0.001	0.000	0.000	0.000	0.000
82	A	85	SER	0	-0.048	-0.028	29.434	0.003	0.003	0.000	0.000	0.000	0.000
83	A	86	GLY	0	0.036	0.005	25.765	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	87	SER	0	0.010	0.020	23.277	0.005	0.005	0.000	0.000	0.000	0.000
85	A	88	GLY	0	0.003	-0.002	20.311	0.002	0.002	0.000	0.000	0.000	0.000
86	A	89	LYS	1	0.859	0.942	17.916	0.143	0.143	0.000	0.000	0.000	0.000
87	A	90	MET	0	0.016	0.000	15.610	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	91	THR	0	0.017	0.014	12.955	0.013	0.013	0.000	0.000	0.000	0.000
89	A	92	LYS	1	0.839	0.924	13.462	0.025	0.025	0.000	0.000	0.000	0.000
90	A	93	VAL	0	-0.001	0.000	7.946	-0.033	-0.033	0.000	0.000	0.000	0.000
91	A	94	THR	0	-0.091	-0.057	9.813	0.053	0.053	0.000	0.000	0.000	0.000
92	A	95	GLU	-1	-0.778	-0.885	12.037	0.078	0.078	0.000	0.000	0.000	0.000
93	A	96	LYS	1	0.815	0.921	12.207	-0.095	-0.095	0.000	0.000	0.000	0.000
94	A	97	LYS	1	0.835	0.889	7.575	-0.329	-0.329	0.000	0.000	0.000	0.000
95	A	98	TYR	0	0.047	-0.011	10.833	-0.067	-0.067	0.000	0.000	0.000	0.000
96	A	99	VAL	0	-0.010	-0.001	7.936	0.036	0.036	0.000	0.000	0.000	0.000
97	A	100	GLY	0	0.042	0.009	11.249	0.010	0.010	0.000	0.000	0.000	0.000
98	A	101	MET	0	-0.015	0.006	13.123	-0.022	-0.022	0.000	0.000	0.000	0.000
99	A	102	VAL	0	-0.036	-0.018	15.647	0.015	0.015	0.000	0.000	0.000	0.000
100	A	103	THR	0	0.039	0.021	18.686	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	104	THR	0	-0.006	0.002	21.280	0.003	0.003	0.000	0.000	0.000	0.000
102	A	105	THR	0	0.002	0.005	24.489	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	106	HIS	0	-0.010	-0.012	27.216	0.007	0.007	0.000	0.000	0.000	0.000
104	A	107	HIS	0	-0.030	-0.028	30.069	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	108	ASP	-1	-0.783	-0.854	33.187	-0.012	-0.012	0.000	0.000	0.000	0.000
106	A	109	SER	0	0.000	-0.002	34.590	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	110	ASN	0	-0.081	-0.043	35.143	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	111	LYS	1	0.912	0.963	29.653	0.037	0.037	0.000	0.000	0.000	0.000
109	A	112	LYS	1	0.808	0.886	28.896	0.012	0.012	0.000	0.000	0.000	0.000
110	A	113	ASP	-1	-0.884	-0.948	27.955	-0.024	-0.024	0.000	0.000	0.000	0.000
111	A	114	LYS	1	0.922	0.953	26.060	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	115	VAL	0	0.021	0.027	23.856	0.002	0.002	0.000	0.000	0.000	0.000
113	A	116	ASN	0	0.040	0.003	24.122	0.005	0.005	0.000	0.000	0.000	0.000
114	A	117	PHE	0	0.006	-0.003	18.429	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	118	ARG	1	0.892	0.927	23.213	-0.035	-0.035	0.000	0.000	0.000	0.000
116	A	119	TRP	0	0.017	0.023	15.261	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	120	ASN	0	0.002	-0.004	21.590	0.023	0.023	0.000	0.000	0.000	0.000
118	A	121	ILE	0	0.032	0.016	18.793	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	122	GLU	-1	-0.908	-0.959	22.927	0.046	0.046	0.000	0.000	0.000	0.000
120	A	123	GLY	0	-0.018	-0.029	23.572	0.002	0.002	0.000	0.000	0.000	0.000
121	A	124	ILE	0	-0.010	0.013	18.559	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	125	GLU	-1	-0.904	-0.961	21.994	0.018	0.018	0.000	0.000	0.000	0.000
123	A	126	ILE	0	-0.004	-0.006	21.053	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	127	PRO	0	0.074	0.035	23.681	0.002	0.002	0.000	0.000	0.000	0.000
125	A	128	ASP	-1	-0.814	-0.888	23.742	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	129	ARG	1	0.761	0.843	22.062	-0.018	-0.018	0.000	0.000	0.000	0.000
127	A	130	LYS	1	0.808	0.914	27.141	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	131	LYS	1	0.914	0.984	23.478	-0.056	-0.056	0.000	0.000	0.000	0.000
129	A	132	SER	0	0.032	0.007	25.119	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	133	ILE	0	-0.030	-0.013	20.209	0.003	0.003	0.000	0.000	0.000	0.000
131	A	134	GLN	0	0.062	0.044	23.531	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	135	GLY	0	0.000	-0.017	23.623	0.008	0.008	0.000	0.000	0.000	0.000
133	A	136	HIS	0	0.047	0.037	23.297	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	137	TRP	0	-0.091	-0.023	17.261	0.005	0.005	0.000	0.000	0.000	0.000
135	A	138	ASN	0	0.008	0.002	19.973	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	139	PHE	0	-0.028	-0.013	15.425	0.013	0.013	0.000	0.000	0.000	0.000
137	A	140	ALA	0	-0.002	-0.009	20.610	-0.015	-0.015	0.000	0.000	0.000	0.000
138	A	141	LEU	0	-0.031	0.002	17.759	0.011	0.011	0.000	0.000	0.000	0.000
139	A	142	THR	0	-0.018	-0.010	22.227	-0.009	-0.009	0.000	0.000	0.000	0.000
140	A	143	VAL	0	0.008	0.018	18.913	0.006	0.006	0.000	0.000	0.000	0.000
141	A	144	LYS	1	0.804	0.885	21.814	0.031	0.031	0.000	0.000	0.000	0.000
142	A	145	SER	0	-0.007	-0.007	22.088	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	146	MET	0	-0.023	0.004	20.430	0.004	0.004	0.000	0.000	0.000	0.000
144	A	147	ASP	-1	-0.885	-0.926	23.573	-0.036	-0.036	0.000	0.000	0.000	0.000
145	A	148	SER	0	0.062	0.024	26.618	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	149	LYS	1	0.899	0.949	28.868	0.046	0.046	0.000	0.000	0.000	0.000
147	A	150	GLU	-1	-0.762	-0.866	32.374	-0.037	-0.037	0.000	0.000	0.000	0.000
148	A	151	ARG	1	0.820	0.892	34.256	0.037	0.037	0.000	0.000	0.000	0.000
149	A	152	THR	0	0.052	0.033	37.679	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	153	ILE	0	-0.099	-0.046	38.045	0.000	0.000	0.000	0.000	0.000	0.000
151	A	154	GLY	0	0.049	0.027	41.682	0.001	0.001	0.000	0.000	0.000	0.000
152	A	155	GLY	0	0.011	-0.001	44.134	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	156	SER	0	-0.042	-0.018	43.984	0.000	0.000	0.000	0.000	0.000	0.000
154	A	157	SER	0	-0.031	-0.006	45.602	0.001	0.001	0.000	0.000	0.000	0.000
155	A	158	GLU	-1	-0.904	-0.966	46.988	-0.021	-0.021	0.000	0.000	0.000	0.000
156	A	159	LYS	1	0.872	0.926	48.765	0.026	0.026	0.000	0.000	0.000	0.000
157	A	160	GLU	-1	-0.817	-0.883	50.425	-0.023	-0.023	0.000	0.000	0.000	0.000
158	A	161	GLY	0	-0.039	-0.020	52.002	0.001	0.001	0.000	0.000	0.000	0.000
159	A	162	ILE	0	-0.002	-0.003	46.280	0.001	0.001	0.000	0.000	0.000	0.000
160	A	163	LYS	1	0.850	0.923	47.068	0.022	0.022	0.000	0.000	0.000	0.000
161	A	164	ALA	0	0.046	0.034	41.945	0.000	0.000	0.000	0.000	0.000	0.000
162	A	165	ASN	0	-0.053	-0.057	42.788	0.001	0.001	0.000	0.000	0.000	0.000
163	A	166	MET	0	0.001	0.006	38.797	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	167	GLU	-1	-0.789	-0.842	38.636	-0.026	-0.026	0.000	0.000	0.000	0.000
165	A	168	LYS	1	0.775	0.871	34.606	0.033	0.033	0.000	0.000	0.000	0.000
166	A	169	VAL	0	0.018	0.035	33.172	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	170	ALA	0	-0.006	-0.011	30.566	0.004	0.004	0.000	0.000	0.000	0.000
168	A	171	MET	0	-0.008	0.005	28.989	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	172	SER	0	0.027	-0.010	24.221	0.004	0.004	0.000	0.000	0.000	0.000
170	A	173	PRO	0	-0.013	-0.013	22.398	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	174	VAL	0	-0.005	0.009	18.556	-0.008	-0.008	0.000	0.000	0.000	0.000
172	A	175	SER	0	0.007	0.018	21.900	-0.007	-0.007	0.000	0.000	0.000	0.000
173	A	176	PHE	0	-0.066	-0.036	24.338	0.009	0.009	0.000	0.000	0.000	0.000
174	A	177	ILE	0	0.010	0.013	26.407	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	178	LEU	0	-0.023	-0.007	29.698	0.004	0.004	0.000	0.000	0.000	0.000
176	A	179	TYR	0	0.006	-0.021	32.461	0.000	0.000	0.000	0.000	0.000	0.000
177	A	180	TYR	0	-0.023	-0.033	34.191	0.000	0.000	0.000	0.000	0.000	0.000
178	A	181	ASN	0	-0.025	-0.013	38.192	0.001	0.001	0.000	0.000	0.000	0.000
179	A	182	GLN	0	0.008	0.013	40.630	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	183	GLU	-1	-0.835	-0.898	43.152	-0.020	-0.020	0.000	0.000	0.000	0.000
181	A	184	VAL	0	0.030	0.017	46.366	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	185	SER	0	-0.001	0.002	49.072	0.002	0.002	0.000	0.000	0.000	0.000
183	A	186	LYS	1	0.993	0.985	52.876	0.013	0.013	0.000	0.000	0.000	0.000
184	A	187	GLY	0	-0.035	-0.020	55.419	0.001	0.001	0.000	0.000	0.000	0.000
185	A	188	ALA	0	0.088	0.043	51.065	0.001	0.001	0.000	0.000	0.000	0.000
186	A	189	ARG	1	0.772	0.850	48.769	0.017	0.017	0.000	0.000	0.000	0.000
187	A	190	LYS	1	0.818	0.913	51.809	0.015	0.015	0.000	0.000	0.000	0.000
188	A	191	GLU	-1	-0.923	-0.957	52.699	-0.019	-0.019	0.000	0.000	0.000	0.000
189	A	192	TRP	0	-0.034	-0.008	47.856	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	193	ASP	-1	-0.845	-0.918	47.403	-0.016	-0.016	0.000	0.000	0.000	0.000
191	A	194	SER	0	-0.017	-0.011	41.991	0.000	0.000	0.000	0.000	0.000	0.000
192	A	195	VAL	0	-0.046	-0.013	43.745	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	196	ASP	-1	-0.845	-0.906	37.464	-0.038	-0.038	0.000	0.000	0.000	0.000
194	A	197	VAL	0	-0.013	-0.001	39.572	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	198	GLU	-1	-0.800	-0.873	32.929	-0.057	-0.057	0.000	0.000	0.000	0.000
196	A	199	LEU	0	-0.060	-0.037	34.496	0.003	0.003	0.000	0.000	0.000	0.000
197	A	200	THR	0	-0.035	-0.016	33.664	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	201	VAL	0	0.007	0.011	32.134	0.004	0.004	0.000	0.000	0.000	0.000
199	A	202	LYS	1	0.898	0.946	33.000	0.061	0.061	0.000	0.000	0.000	0.000
200	A	203	ASP	-1	-0.728	-0.842	33.453	-0.067	-0.067	0.000	0.000	0.000	0.000
201	A	204	ASP	-1	-0.836	-0.901	36.360	-0.050	-0.050	0.000	0.000	0.000	0.000
202	A	205	LEU	0	-0.043	-0.007	34.308	0.002	0.002	0.000	0.000	0.000	0.000
203	A	206	GLY	0	0.013	0.016	36.681	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	207	ASN	0	-0.059	-0.041	31.099	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	208	ASP	-1	-0.883	-0.955	30.866	-0.071	-0.071	0.000	0.000	0.000	0.000
206	A	209	TYR	0	-0.045	-0.038	27.945	-0.007	-0.007	0.000	0.000	0.000	0.000
207	A	210	SER	0	0.012	-0.019	24.821	0.010	0.010	0.000	0.000	0.000	0.000
208	A	211	GLY	0	0.017	-0.006	25.582	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	212	GLU	-1	-0.850	-0.882	22.398	-0.118	-0.118	0.000	0.000	0.000	0.000
210	A	213	GLY	0	0.026	0.015	26.282	0.003	0.003	0.000	0.000	0.000	0.000
211	A	214	ASN	0	0.001	0.005	26.765	-0.007	-0.007	0.000	0.000	0.000	0.000
212	A	215	GLY	0	0.030	0.030	28.305	0.004	0.004	0.000	0.000	0.000	0.000
213	A	216	GLY	0	0.043	0.007	31.321	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	217	SER	0	-0.074	-0.036	35.054	0.003	0.003	0.000	0.000	0.000	0.000
215	A	218	GLY	0	0.038	0.019	38.016	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	219	ASN	0	-0.043	-0.018	41.853	0.001	0.001	0.000	0.000	0.000	0.000
217	A	220	ASP	-1	-0.766	-0.859	44.811	-0.015	-0.015	0.000	0.000	0.000	0.000
218	A	221	PRO	0	0.021	-0.005	43.617	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	222	TYR	0	-0.033	-0.016	43.712	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	223	ASN	0	0.006	-0.002	44.191	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	224	ILE	0	-0.020	0.009	38.289	0.001	0.001	0.000	0.000	0.000	0.000
222	A	225	ARG	1	0.846	0.871	38.274	0.023	0.023	0.000	0.000	0.000	0.000
223	A	226	TRP	0	0.026	-0.004	33.878	0.000	0.000	0.000	0.000	0.000	0.000
224	A	227	SER	0	-0.026	-0.013	31.398	0.000	0.000	0.000	0.000	0.000	0.000
225	A	228	ALA	0	0.006	0.020	29.323	0.000	0.000	0.000	0.000	0.000	0.000
226	A	229	THR	0	0.006	-0.013	24.164	0.005	0.005	0.000	0.000	0.000	0.000
227	A	230	PHE	0	0.010	-0.005	26.290	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	231	GLN	0	0.098	0.037	23.423	0.006	0.006	0.000	0.000	0.000	0.000
229	A	232	LYS	1	0.786	0.903	23.016	0.106	0.106	0.000	0.000	0.000	0.000
230	A	233	LEU	0	0.000	0.004	25.043	0.001	0.001	0.000	0.000	0.000	0.000
231	A	234	ASN	0	0.060	0.031	28.495	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	235	GLU	-1	-0.834	-0.915	28.236	-0.075	-0.075	0.000	0.000	0.000	0.000
233	A	236	ASN	0	-0.095	-0.048	31.661	0.007	0.007	0.000	0.000	0.000	0.000
234	A	237	ALA	0	-0.030	0.011	34.061	0.003	0.003	0.000	0.000	0.000	0.000
235	A	238	THR	0	-0.017	-0.040	35.745	0.002	0.002	0.000	0.000	0.000	0.000
236	A	239	LYS	1	0.839	0.896	38.561	0.040	0.040	0.000	0.000	0.000	0.000
237	A	240	LEU	0	0.045	0.040	33.145	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	241	ILE	0	-0.054	-0.028	37.265	0.004	0.004	0.000	0.000	0.000	0.000
239	A	242	VAL	0	0.001	-0.005	36.257	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	243	THR	0	0.037	0.000	38.102	0.002	0.002	0.000	0.000	0.000	0.000
241	A	244	PRO	0	-0.003	0.013	38.732	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	245	ARG	1	0.867	0.927	37.531	0.049	0.049	0.000	0.000	0.000	0.000
243	A	246	VAL	0	0.025	0.012	39.768	0.000	0.000	0.000	0.000	0.000	0.000
244	A	247	HIS	0	-0.048	-0.043	36.576	0.000	0.000	0.000	0.000	0.000	0.000
245	A	248	LEU	0	-0.033	-0.001	41.981	0.001	0.001	0.000	0.000	0.000	0.000
246	A	249	ARG	1	0.908	0.941	39.600	0.033	0.033	0.000	0.000	0.000	0.000
247	A	250	VAL	0	0.008	0.022	45.548	0.001	0.001	0.000	0.000	0.000	0.000
248	A	251	HIS	0	-0.022	-0.022	45.977	0.001	0.001	0.000	0.000	0.000	0.000
249	A	252	THR	0	-0.029	-0.031	42.838	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	253	PRO	0	0.004	0.005	44.465	0.000	0.000	0.000	0.000	0.000	0.000
251	A	254	GLU	-1	-0.879	-0.920	46.849	-0.011	-0.011	0.000	0.000	0.000	0.000
252	A	255	ASN	0	-0.050	-0.033	50.291	0.000	0.000	0.000	0.000	0.000	0.000
253	A	256	HIS	0	-0.009	-0.005	47.698	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	257	GLY	0	0.048	0.018	48.723	0.000	0.000	0.000	0.000	0.000	0.000
255	A	258	GLY	0	0.000	0.028	49.766	0.000	0.000	0.000	0.000	0.000	0.000
256	A	259	VAL	0	-0.056	-0.052	52.859	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	260	GLU	-1	-0.909	-0.938	54.935	-0.011	-0.011	0.000	0.000	0.000	0.000
258	A	261	TYR	0	-0.044	-0.037	53.584	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	262	VAL	0	0.000	-0.007	59.842	0.001	0.001	0.000	0.000	0.000	0.000
260	A	263	ASN	0	-0.016	-0.010	63.116	0.000	0.000	0.000	0.000	0.000	0.000
261	A	264	GLY	0	0.048	0.020	64.579	0.001	0.001	0.000	0.000	0.000	0.000
262	A	265	LYS	1	0.906	0.930	66.174	0.010	0.010	0.000	0.000	0.000	0.000
263	A	266	GLU	-1	-0.812	-0.894	68.472	-0.011	-0.011	0.000	0.000	0.000	0.000
264	A	267	LYS	1	0.883	0.945	65.962	0.012	0.012	0.000	0.000	0.000	0.000
265	A	268	LYS	1	0.823	0.928	62.561	0.014	0.014	0.000	0.000	0.000	0.000
266	A	269	ILE	0	0.062	0.028	58.014	0.000	0.000	0.000	0.000	0.000	0.000
267	A	270	GLU	-1	-0.862	-0.924	59.918	-0.015	-0.015	0.000	0.000	0.000	0.000
268	A	271	VAL	0	0.027	0.006	54.780	0.000	0.000	0.000	0.000	0.000	0.000
269	A	272	PRO	0	-0.021	0.028	57.956	0.000	0.000	0.000	0.000	0.000	0.000
270	A	273	ASN	0	0.072	0.021	52.350	0.000	0.000	0.000	0.000	0.000	0.000
271	A	274	LYS	1	0.901	0.921	55.455	0.015	0.015	0.000	0.000	0.000	0.000
272	A	275	GLU	-1	-0.772	-0.880	49.762	-0.021	-0.021	0.000	0.000	0.000	0.000
273	A	276	ALA	0	-0.035	-0.010	50.732	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	277	LYS	1	0.761	0.884	50.556	0.022	0.022	0.000	0.000	0.000	0.000
275	A	278	LYS	1	0.861	0.920	50.555	0.018	0.018	0.000	0.000	0.000	0.000
276	A	279	LYS	1	0.816	0.885	45.341	0.022	0.022	0.000	0.000	0.000	0.000
277	A	280	ASP	-1	-0.776	-0.851	45.201	-0.027	-0.027	0.000	0.000	0.000	0.000
278	A	281	ILE	0	0.013	-0.010	40.653	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	282	VAL	0	-0.051	-0.006	44.522	0.001	0.001	0.000	0.000	0.000	0.000
280	A	283	LEU	0	-0.035	-0.022	41.918	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	284	ASP	-1	-0.887	-0.940	43.646	-0.029	-0.029	0.000	0.000	0.000	0.000
282	A	285	ASP	-1	-0.895	-0.976	42.461	-0.043	-0.043	0.000	0.000	0.000	0.000
283	A	286	ILE	0	-0.005	0.016	41.543	0.003	0.003	0.000	0.000	0.000	0.000
284	A	287	VAL	0	-0.022	-0.005	41.548	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	288	ILE	0	-0.015	-0.007	37.514	0.002	0.002	0.000	0.000	0.000	0.000
286	A	289	ASP	-1	-0.829	-0.908	39.491	-0.038	-0.038	0.000	0.000	0.000	0.000
287	A	290	LEU	0	0.033	0.047	34.994	0.001	0.001	0.000	0.000	0.000	0.000
288	A	291	LYS	1	0.819	0.886	38.397	0.037	0.037	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:PRO)