FMO DATABASE

FMODB ID: 98VN2

Calculation Name: 1V8E-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1V8E

Chain ID: A

ChEMBL ID:

UniProt ID: Q53W25

Base Structure: X-ray

Registration Date: 2023-09-23

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	217
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2510147.663007
FMO2-HF: Nuclear repulsion	2429493.151326
FMO2-HF: Total energy	-80654.51168
FMO2-MP2: Total energy	-80896.253542

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:8:PRO)

Summations of interaction energy for fragment #1(A:8: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.
-7.462	-2.814	9.75	-4.548	-9.85	-0.032

Interaction energy analysis for fragmet #1(A:8:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.016 / q_NPA : -0.026

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	10	ARG	1	0.791	0.872	3.570	0.939	2.844	0.005	-0.839	-1.072	0.001
4	A	11	LEU	0	-0.033	-0.028	5.756	0.710	0.710	0.000	0.000	0.000	0.000
5	A	12	GLY	0	0.069	0.021	8.553	0.051	0.051	0.000	0.000	0.000	0.000
6	A	13	HIS	0	-0.066	-0.057	11.986	0.094	0.094	0.000	0.000	0.000	0.000
7	A	14	ARG	1	0.848	0.918	13.758	0.360	0.360	0.000	0.000	0.000	0.000
8	A	15	GLY	0	-0.011	0.001	15.401	0.056	0.056	0.000	0.000	0.000	0.000
9	A	16	ALA	0	-0.010	-0.017	14.948	-0.084	-0.084	0.000	0.000	0.000	0.000
10	A	17	PRO	0	0.052	0.023	16.203	0.049	0.049	0.000	0.000	0.000	0.000
11	A	18	LEU	0	-0.040	-0.007	18.187	0.033	0.033	0.000	0.000	0.000	0.000
12	A	19	LYS	1	0.844	0.927	18.072	0.343	0.343	0.000	0.000	0.000	0.000
13	A	20	ALA	0	0.043	0.027	21.647	0.025	0.025	0.000	0.000	0.000	0.000
14	A	21	LYS	1	0.849	0.921	22.270	0.148	0.148	0.000	0.000	0.000	0.000
15	A	22	GLU	-1	-0.806	-0.885	20.532	-0.276	-0.276	0.000	0.000	0.000	0.000
16	A	23	ASN	0	-0.042	-0.047	20.034	0.009	0.009	0.000	0.000	0.000	0.000
17	A	24	THR	0	0.034	0.012	21.555	0.025	0.025	0.000	0.000	0.000	0.000
18	A	25	LEU	0	0.017	-0.011	22.123	-0.023	-0.023	0.000	0.000	0.000	0.000
19	A	26	GLU	-1	-0.931	-0.962	22.424	-0.202	-0.202	0.000	0.000	0.000	0.000
20	A	27	SER	0	0.020	0.016	19.415	-0.028	-0.028	0.000	0.000	0.000	0.000
21	A	28	PHE	0	0.007	-0.011	17.020	-0.037	-0.037	0.000	0.000	0.000	0.000
22	A	29	ARG	1	0.923	0.976	17.706	0.148	0.148	0.000	0.000	0.000	0.000
23	A	30	LEU	0	0.008	0.002	18.839	-0.016	-0.016	0.000	0.000	0.000	0.000
24	A	31	ALA	0	-0.035	-0.012	14.283	-0.030	-0.030	0.000	0.000	0.000	0.000
25	A	32	LEU	0	-0.009	-0.007	13.537	-0.072	-0.072	0.000	0.000	0.000	0.000
26	A	33	GLU	-1	-0.911	-0.965	14.955	-0.212	-0.212	0.000	0.000	0.000	0.000
27	A	34	ALA	0	-0.088	-0.035	14.507	0.023	0.023	0.000	0.000	0.000	0.000
28	A	35	GLY	0	-0.009	-0.004	12.230	-0.016	-0.016	0.000	0.000	0.000	0.000
29	A	36	LEU	0	-0.080	-0.030	9.196	-0.126	-0.126	0.000	0.000	0.000	0.000
30	A	37	ASP	-1	-0.764	-0.844	5.529	-2.320	-2.320	0.000	0.000	0.000	0.000
31	A	38	GLY	0	0.044	0.004	8.871	0.264	0.264	0.000	0.000	0.000	0.000
32	A	39	VAL	0	-0.055	-0.011	11.299	-0.106	-0.106	0.000	0.000	0.000	0.000
33	A	40	GLH	0	-0.037	-0.024	12.177	0.023	0.023	0.000	0.000	0.000	0.000
34	A	41	LEU	0	-0.005	-0.009	13.844	0.017	0.017	0.000	0.000	0.000	0.000
35	A	42	ASP	-1	-0.740	-0.842	17.625	-0.299	-0.299	0.000	0.000	0.000	0.000
36	A	43	VAL	0	-0.003	-0.020	20.184	0.016	0.016	0.000	0.000	0.000	0.000
37	A	44	TRP	0	-0.007	-0.006	23.291	0.008	0.008	0.000	0.000	0.000	0.000
38	A	45	PRO	0	-0.067	-0.027	26.681	0.002	0.002	0.000	0.000	0.000	0.000
39	A	46	THR	0	0.007	-0.036	29.521	0.000	0.000	0.000	0.000	0.000	0.000
40	A	47	ARG	1	0.804	0.881	32.662	0.065	0.065	0.000	0.000	0.000	0.000
41	A	48	ASP	-1	-0.874	-0.908	35.362	-0.072	-0.072	0.000	0.000	0.000	0.000
42	A	49	GLY	0	-0.078	-0.039	32.733	0.003	0.003	0.000	0.000	0.000	0.000
43	A	50	VAL	0	-0.033	0.000	29.960	0.000	0.000	0.000	0.000	0.000	0.000
44	A	51	PHE	0	0.003	-0.004	25.414	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	52	ALA	0	0.023	0.015	26.677	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	53	VAL	0	-0.030	-0.020	21.617	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	54	ARG	1	0.811	0.858	23.967	0.142	0.142	0.000	0.000	0.000	0.000
48	A	55	HIS	0	0.045	0.019	21.794	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	56	ASP	-1	-0.872	-0.925	23.526	-0.143	-0.143	0.000	0.000	0.000	0.000
50	A	57	PRO	0	-0.002	0.021	27.031	0.004	0.004	0.000	0.000	0.000	0.000
51	A	58	ASP	-1	-0.881	-0.946	29.324	-0.097	-0.097	0.000	0.000	0.000	0.000
52	A	59	THR	0	-0.031	-0.036	31.772	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	60	PRO	0	-0.011	-0.016	34.021	0.005	0.005	0.000	0.000	0.000	0.000
54	A	61	LEU	0	-0.026	-0.009	36.898	0.005	0.005	0.000	0.000	0.000	0.000
55	A	62	GLY	0	0.008	0.020	37.175	0.005	0.005	0.000	0.000	0.000	0.000
56	A	63	PRO	0	0.023	0.018	33.849	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	64	VAL	0	0.028	0.001	29.480	0.005	0.005	0.000	0.000	0.000	0.000
58	A	65	PHE	0	-0.039	-0.013	32.555	0.006	0.006	0.000	0.000	0.000	0.000
59	A	66	GLN	0	-0.064	-0.036	33.891	0.006	0.006	0.000	0.000	0.000	0.000
60	A	67	VAL	0	0.008	0.009	35.741	0.005	0.005	0.000	0.000	0.000	0.000
61	A	68	ASP	-1	-0.762	-0.843	35.567	-0.066	-0.066	0.000	0.000	0.000	0.000
62	A	69	TYR	0	0.019	-0.032	30.029	0.001	0.001	0.000	0.000	0.000	0.000
63	A	70	ALA	0	-0.024	-0.019	34.480	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	71	ASP	-1	-0.876	-0.932	37.126	-0.068	-0.068	0.000	0.000	0.000	0.000
65	A	72	LEU	0	-0.019	-0.021	32.175	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	73	LYS	1	0.808	0.907	30.480	0.114	0.114	0.000	0.000	0.000	0.000
67	A	74	ALA	0	-0.023	-0.009	34.549	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	75	GLN	0	-0.071	-0.030	35.983	0.004	0.004	0.000	0.000	0.000	0.000
69	A	76	GLU	-1	-0.840	-0.896	30.054	-0.142	-0.142	0.000	0.000	0.000	0.000
70	A	77	PRO	0	0.046	0.021	32.403	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	78	ASP	-1	-0.856	-0.911	28.732	-0.151	-0.151	0.000	0.000	0.000	0.000
72	A	79	LEU	0	0.015	0.018	27.398	-0.013	-0.013	0.000	0.000	0.000	0.000
73	A	80	PRO	0	0.004	0.021	24.246	0.013	0.013	0.000	0.000	0.000	0.000
74	A	81	ARG	1	0.827	0.895	27.113	0.091	0.091	0.000	0.000	0.000	0.000
75	A	82	LEU	0	0.019	-0.008	21.154	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	83	GLU	-1	-0.842	-0.906	23.480	-0.107	-0.107	0.000	0.000	0.000	0.000
77	A	84	GLU	-1	-0.860	-0.930	24.967	-0.123	-0.123	0.000	0.000	0.000	0.000
78	A	85	VAL	0	-0.003	-0.003	19.291	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	86	LEU	0	-0.023	-0.016	19.003	-0.010	-0.010	0.000	0.000	0.000	0.000
80	A	87	ALA	0	0.023	0.021	21.028	0.008	0.008	0.000	0.000	0.000	0.000
81	A	88	LEU	0	-0.002	0.002	19.748	0.009	0.009	0.000	0.000	0.000	0.000
82	A	89	LYS	1	0.808	0.901	15.271	0.076	0.076	0.000	0.000	0.000	0.000
83	A	90	GLU	-1	-0.972	-0.982	19.444	-0.049	-0.049	0.000	0.000	0.000	0.000
84	A	91	ALA	0	-0.056	-0.020	21.270	0.015	0.015	0.000	0.000	0.000	0.000
85	A	92	PHE	0	-0.022	-0.016	15.961	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	93	PRO	0	0.061	0.026	16.876	-0.018	-0.018	0.000	0.000	0.000	0.000
87	A	94	GLN	0	-0.040	-0.025	12.536	0.001	0.001	0.000	0.000	0.000	0.000
88	A	95	ALA	0	-0.002	0.030	12.258	-0.019	-0.019	0.000	0.000	0.000	0.000
89	A	96	VAL	0	-0.043	-0.013	9.080	0.101	0.101	0.000	0.000	0.000	0.000
90	A	97	PHE	0	-0.005	-0.017	12.415	-0.100	-0.100	0.000	0.000	0.000	0.000
91	A	98	ASN	0	0.043	0.034	11.808	0.115	0.115	0.000	0.000	0.000	0.000
92	A	99	VAL	0	-0.002	-0.013	13.890	-0.017	-0.017	0.000	0.000	0.000	0.000
93	A	100	GLU	-1	-0.759	-0.878	16.732	-0.257	-0.257	0.000	0.000	0.000	0.000
94	A	101	LEU	0	-0.045	-0.025	18.200	0.014	0.014	0.000	0.000	0.000	0.000
95	A	102	LYS	1	0.795	0.911	19.313	0.256	0.256	0.000	0.000	0.000	0.000
96	A	103	SER	0	-0.046	-0.053	23.719	0.010	0.010	0.000	0.000	0.000	0.000
97	A	104	PHE	0	0.083	0.061	26.738	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	105	PRO	0	-0.015	-0.026	28.113	0.007	0.007	0.000	0.000	0.000	0.000
99	A	106	GLY	0	0.042	0.029	30.332	0.004	0.004	0.000	0.000	0.000	0.000
100	A	107	LEU	0	-0.031	-0.032	31.886	0.006	0.006	0.000	0.000	0.000	0.000
101	A	108	GLY	0	0.003	0.014	28.334	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	109	GLU	-1	-0.870	-0.951	28.261	-0.062	-0.062	0.000	0.000	0.000	0.000
103	A	110	GLU	-1	-0.897	-0.941	30.163	-0.053	-0.053	0.000	0.000	0.000	0.000
104	A	111	ALA	0	0.032	0.018	28.118	0.002	0.002	0.000	0.000	0.000	0.000
105	A	112	ALA	0	0.051	0.020	26.097	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	113	ARG	1	0.902	0.955	26.865	0.049	0.049	0.000	0.000	0.000	0.000
107	A	114	ARG	1	0.841	0.910	29.388	0.065	0.065	0.000	0.000	0.000	0.000
108	A	115	LEU	0	0.029	0.022	21.954	0.003	0.003	0.000	0.000	0.000	0.000
109	A	116	ALA	0	0.001	-0.004	24.714	0.001	0.001	0.000	0.000	0.000	0.000
110	A	117	ALA	0	-0.050	-0.025	25.783	0.007	0.007	0.000	0.000	0.000	0.000
111	A	118	LEU	0	-0.008	0.007	25.892	0.006	0.006	0.000	0.000	0.000	0.000
112	A	119	LEU	0	0.014	0.000	20.393	0.001	0.001	0.000	0.000	0.000	0.000
113	A	120	ARG	1	0.959	0.985	22.982	0.017	0.017	0.000	0.000	0.000	0.000
114	A	121	GLY	0	-0.033	-0.024	23.494	0.000	0.000	0.000	0.000	0.000	0.000
115	A	122	ARG	1	0.876	0.957	20.888	0.079	0.079	0.000	0.000	0.000	0.000
116	A	123	GLU	-1	-0.899	-0.947	17.567	0.080	0.080	0.000	0.000	0.000	0.000
117	A	124	GLY	0	-0.040	-0.025	14.074	-0.021	-0.021	0.000	0.000	0.000	0.000
118	A	125	VAL	0	-0.012	-0.005	14.572	-0.063	-0.063	0.000	0.000	0.000	0.000
119	A	126	TRP	0	-0.024	-0.011	9.222	0.051	0.051	0.000	0.000	0.000	0.000
120	A	127	VAL	0	-0.002	0.003	15.264	-0.040	-0.040	0.000	0.000	0.000	0.000
121	A	128	SER	0	0.003	-0.004	14.604	0.005	0.005	0.000	0.000	0.000	0.000
122	A	129	SER	0	0.013	-0.023	16.688	0.007	0.007	0.000	0.000	0.000	0.000
123	A	130	PHE	0	0.035	0.030	17.638	0.006	0.006	0.000	0.000	0.000	0.000
124	A	131	ASP	-1	-0.791	-0.883	20.698	-0.082	-0.082	0.000	0.000	0.000	0.000
125	A	132	PRO	0	0.033	0.002	23.388	0.005	0.005	0.000	0.000	0.000	0.000
126	A	133	LEU	0	0.011	0.003	24.350	0.011	0.011	0.000	0.000	0.000	0.000
127	A	134	ALA	0	0.001	0.010	24.272	0.008	0.008	0.000	0.000	0.000	0.000
128	A	135	LEU	0	0.011	0.006	19.418	0.007	0.007	0.000	0.000	0.000	0.000
129	A	136	LEU	0	-0.018	0.001	23.248	0.013	0.013	0.000	0.000	0.000	0.000
130	A	137	ALA	0	-0.060	-0.030	26.081	0.010	0.010	0.000	0.000	0.000	0.000
131	A	138	LEU	0	0.010	0.000	21.470	0.008	0.008	0.000	0.000	0.000	0.000
132	A	139	ARG	1	0.791	0.874	18.266	0.000	0.000	0.000	0.000	0.000	0.000
133	A	140	LYS	1	0.919	0.959	24.192	0.021	0.021	0.000	0.000	0.000	0.000
134	A	141	ALA	0	-0.055	-0.031	27.418	0.006	0.006	0.000	0.000	0.000	0.000
135	A	142	ALA	0	-0.004	-0.004	23.950	0.003	0.003	0.000	0.000	0.000	0.000
136	A	143	PRO	0	-0.025	-0.021	23.191	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	144	GLY	0	-0.016	-0.003	21.380	0.009	0.009	0.000	0.000	0.000	0.000
138	A	145	LEU	0	-0.008	0.021	18.723	0.009	0.009	0.000	0.000	0.000	0.000
139	A	146	PRO	0	0.024	0.013	14.506	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	147	LEU	0	-0.019	-0.015	16.299	-0.035	-0.035	0.000	0.000	0.000	0.000
141	A	148	GLY	0	0.023	0.010	14.177	0.017	0.017	0.000	0.000	0.000	0.000
142	A	149	PHE	0	-0.028	-0.027	15.099	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	150	LEU	0	-0.019	0.008	14.036	-0.020	-0.020	0.000	0.000	0.000	0.000
144	A	151	MET	0	-0.057	-0.015	15.727	0.044	0.044	0.000	0.000	0.000	0.000
145	A	152	ALA	0	0.038	0.009	16.738	-0.031	-0.031	0.000	0.000	0.000	0.000
146	A	153	GLU	-1	-0.902	-0.941	19.262	-0.128	-0.128	0.000	0.000	0.000	0.000
147	A	154	ASP	-1	-0.812	-0.894	19.009	-0.126	-0.126	0.000	0.000	0.000	0.000
148	A	155	HIS	0	-0.022	-0.007	20.064	0.027	0.027	0.000	0.000	0.000	0.000
149	A	156	SER	0	0.035	-0.038	18.028	0.010	0.010	0.000	0.000	0.000	0.000
150	A	157	ALA	0	-0.058	-0.026	19.871	0.016	0.016	0.000	0.000	0.000	0.000
151	A	158	LEU	0	0.014	0.000	22.380	0.012	0.012	0.000	0.000	0.000	0.000
152	A	159	LEU	0	0.013	0.014	16.692	0.009	0.009	0.000	0.000	0.000	0.000
153	A	160	PRO	0	-0.103	-0.058	20.408	0.013	0.013	0.000	0.000	0.000	0.000
154	A	161	CYS	0	-0.051	-0.021	22.813	0.010	0.010	0.000	0.000	0.000	0.000
155	A	162	LEU	0	-0.007	0.018	20.748	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	163	GLY	0	-0.021	-0.006	21.385	0.012	0.012	0.000	0.000	0.000	0.000
157	A	164	VAL	0	-0.031	-0.028	16.597	-0.009	-0.009	0.000	0.000	0.000	0.000
158	A	165	GLU	-1	-0.759	-0.841	13.385	0.041	0.041	0.000	0.000	0.000	0.000
159	A	166	ALA	0	0.006	0.001	10.957	0.037	0.037	0.000	0.000	0.000	0.000
160	A	167	VAL	0	-0.008	0.003	11.481	0.003	0.003	0.000	0.000	0.000	0.000
161	A	168	HIS	0	-0.018	-0.026	10.903	-0.062	-0.062	0.000	0.000	0.000	0.000
162	A	169	PRO	0	0.022	0.028	10.614	0.023	0.023	0.000	0.000	0.000	0.000
163	A	170	HIS	0	0.118	0.064	12.013	-0.080	-0.080	0.000	0.000	0.000	0.000
164	A	171	HIS	0	-0.023	-0.064	11.505	0.032	0.032	0.000	0.000	0.000	0.000
165	A	172	ALA	0	-0.022	-0.008	12.610	0.020	0.020	0.000	0.000	0.000	0.000
166	A	173	LEU	0	-0.067	-0.029	15.187	0.037	0.037	0.000	0.000	0.000	0.000
167	A	174	VAL	0	-0.054	-0.008	9.819	0.029	0.029	0.000	0.000	0.000	0.000
168	A	175	THR	0	0.054	0.025	13.203	-0.008	-0.008	0.000	0.000	0.000	0.000
169	A	176	GLU	-1	-0.902	-0.958	13.546	-0.008	-0.008	0.000	0.000	0.000	0.000
170	A	177	GLU	-1	-0.960	-0.987	14.571	-0.038	-0.038	0.000	0.000	0.000	0.000
171	A	178	ALA	0	0.020	0.020	14.872	0.020	0.020	0.000	0.000	0.000	0.000
172	A	179	VAL	0	0.019	0.006	9.792	0.014	0.014	0.000	0.000	0.000	0.000
173	A	180	ALA	0	0.006	0.010	12.595	0.051	0.051	0.000	0.000	0.000	0.000
174	A	181	GLY	0	-0.024	-0.011	15.021	0.031	0.031	0.000	0.000	0.000	0.000
175	A	182	TRP	0	0.004	-0.030	11.309	0.009	0.009	0.000	0.000	0.000	0.000
176	A	183	ARG	1	0.796	0.865	6.206	-0.276	-0.276	0.000	0.000	0.000	0.000
177	A	184	LYS	1	0.920	0.982	13.271	-0.030	-0.030	0.000	0.000	0.000	0.000
178	A	185	ARG	1	0.888	0.946	16.110	-0.027	-0.027	0.000	0.000	0.000	0.000
179	A	186	GLY	0	-0.018	-0.007	13.853	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	187	LEU	0	-0.068	-0.018	12.577	0.020	0.020	0.000	0.000	0.000	0.000
181	A	188	PHE	0	0.006	0.002	5.182	0.026	0.026	0.000	0.000	0.000	0.000
182	A	189	VAL	0	0.000	-0.010	7.352	-0.084	-0.084	0.000	0.000	0.000	0.000
183	A	190	VAL	0	-0.024	-0.010	6.019	-0.198	-0.198	0.000	0.000	0.000	0.000
184	A	191	ALA	0	0.026	0.019	6.774	0.157	0.157	0.000	0.000	0.000	0.000
185	A	192	TRP	0	-0.063	-0.014	8.497	-0.151	-0.151	0.000	0.000	0.000	0.000
186	A	193	THR	0	0.019	0.013	11.177	0.070	0.070	0.000	0.000	0.000	0.000
187	A	194	VAL	0	0.009	-0.001	8.735	0.072	0.072	0.000	0.000	0.000	0.000
188	A	195	ASN	0	-0.008	-0.022	11.023	-0.143	-0.143	0.000	0.000	0.000	0.000
189	A	196	GLU	-1	-0.920	-0.963	12.810	-0.301	-0.301	0.000	0.000	0.000	0.000
190	A	197	GLU	-1	-0.847	-0.919	10.974	-0.442	-0.442	0.000	0.000	0.000	0.000
191	A	198	GLY	0	0.010	0.001	10.973	-0.026	-0.026	0.000	0.000	0.000	0.000
192	A	199	GLU	-1	-0.701	-0.807	11.423	-0.405	-0.405	0.000	0.000	0.000	0.000
193	A	200	ALA	0	0.012	0.001	7.363	-0.041	-0.041	0.000	0.000	0.000	0.000
194	A	201	ARG	1	0.869	0.909	6.707	0.259	0.259	0.000	0.000	0.000	0.000
195	A	202	ARG	1	0.758	0.850	8.209	0.398	0.398	0.000	0.000	0.000	0.000
196	A	203	LEU	0	-0.001	-0.008	7.148	0.043	0.043	0.000	0.000	0.000	0.000
197	A	204	LEU	0	0.025	0.004	2.120	0.346	-1.123	4.889	-0.730	-2.691	-0.001
198	A	205	ALA	0	-0.051	-0.003	4.563	0.123	0.198	-0.001	-0.006	-0.068	0.000
199	A	206	LEU	0	-0.037	-0.021	7.529	0.130	0.130	0.000	0.000	0.000	0.000
200	A	207	GLY	0	-0.020	-0.005	5.656	0.119	0.119	0.000	0.000	0.000	0.000
201	A	208	LEU	0	-0.042	-0.022	4.656	0.012	0.243	-0.001	-0.064	-0.166	0.000
202	A	209	ASP	-1	-0.735	-0.824	2.462	-3.320	-1.124	1.706	-1.641	-2.261	-0.022
203	A	210	GLY	0	-0.011	-0.002	2.570	-2.232	-0.218	1.529	-1.564	-1.979	-0.014
204	A	211	LEU	0	-0.035	-0.012	3.367	0.669	0.746	-0.002	0.303	-0.377	0.000
205	A	212	ILE	0	0.016	0.016	5.367	-0.101	-0.131	-0.001	-0.001	0.032	0.000
206	A	213	GLY	0	0.029	0.001	8.862	0.108	0.108	0.000	0.000	0.000	0.000
207	A	214	ASP	-1	-0.785	-0.875	11.076	-0.470	-0.470	0.000	0.000	0.000	0.000
208	A	215	ARG	1	0.845	0.922	13.118	0.457	0.457	0.000	0.000	0.000	0.000
209	A	216	PRO	0	0.053	0.015	11.574	-0.091	-0.091	0.000	0.000	0.000	0.000
210	A	217	GLU	-1	-0.840	-0.921	10.925	-0.614	-0.614	0.000	0.000	0.000	0.000
211	A	218	VAL	0	-0.042	-0.016	9.630	0.006	0.006	0.000	0.000	0.000	0.000
212	A	219	LEU	0	0.007	-0.004	6.873	-0.093	-0.093	0.000	0.000	0.000	0.000
213	A	220	LEU	0	-0.024	-0.005	6.248	-0.426	-0.426	0.000	0.000	0.000	0.000
214	A	221	PRO	0	-0.038	-0.014	7.743	-0.068	-0.068	0.000	0.000	0.000	0.000
215	A	222	LEU	0	-0.057	-0.010	3.530	-0.037	0.284	0.009	-0.061	-0.269	0.000
216	A	223	GLY	0	0.045	0.025	2.240	-1.593	-1.281	1.597	-1.138	-0.770	0.005
217	A	224	GLY	0	-0.037	-0.012	3.009	1.494	0.510	0.020	1.193	-0.229	-0.001

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:PRO)