FMO DATABASE

FMODB ID: 761RK

Calculation Name: 1SGV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1SGV

Chain ID: A

ChEMBL ID:

UniProt ID: P9WHP7

Base Structure: X-ray

Registration Date: 2023-09-24

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	OptH
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	262
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3009468.627057
FMO2-HF: Nuclear repulsion	2911243.863489
FMO2-HF: Total energy	-98224.763569
FMO2-MP2: Total energy	-98510.921667

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:ALA)

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

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.
-2.167	0.07	0.01	-1.027	-1.221	0.003

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.025 / q_NPA : -0.001

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	GLY	0	-0.006	0.015	2.984	-3.079	-1.014	0.012	-1.009	-1.068	0.003
4	A	6	PRO	0	-0.033	-0.036	4.855	0.797	0.831	-0.001	-0.005	-0.028	0.000
5	A	7	GLY	0	0.056	0.014	7.764	-0.137	-0.137	0.000	0.000	0.000	0.000
6	A	8	ILE	0	-0.023	-0.005	10.374	0.080	0.080	0.000	0.000	0.000	0.000
7	A	9	VAL	0	0.032	0.003	11.552	0.010	0.010	0.000	0.000	0.000	0.000
8	A	10	VAL	0	-0.014	0.004	13.606	-0.025	-0.025	0.000	0.000	0.000	0.000
9	A	11	ILE	0	-0.010	-0.008	14.331	0.010	0.010	0.000	0.000	0.000	0.000
10	A	12	ASP	-1	-0.770	-0.869	18.077	0.130	0.130	0.000	0.000	0.000	0.000
11	A	13	LYS	1	0.733	0.861	21.166	-0.147	-0.147	0.000	0.000	0.000	0.000
12	A	14	PRO	0	0.050	0.017	21.187	-0.018	-0.018	0.000	0.000	0.000	0.000
13	A	15	ALA	0	0.068	0.021	24.263	0.003	0.003	0.000	0.000	0.000	0.000
14	A	16	GLY	0	0.026	0.021	27.395	0.001	0.001	0.000	0.000	0.000	0.000
15	A	17	MET	0	-0.055	-0.007	20.757	0.010	0.010	0.000	0.000	0.000	0.000
16	A	18	THR	0	0.081	0.041	23.624	0.006	0.006	0.000	0.000	0.000	0.000
17	A	19	SER	0	0.074	0.015	21.474	0.019	0.019	0.000	0.000	0.000	0.000
18	A	20	HIS	0	-0.041	-0.019	19.762	0.034	0.034	0.000	0.000	0.000	0.000
19	A	21	ASP	-1	-0.826	-0.922	18.868	0.203	0.203	0.000	0.000	0.000	0.000
20	A	22	VAL	0	-0.005	0.011	16.701	0.027	0.027	0.000	0.000	0.000	0.000
21	A	23	VAL	0	0.006	0.002	14.724	0.062	0.062	0.000	0.000	0.000	0.000
22	A	24	GLY	0	-0.012	-0.006	13.950	0.065	0.065	0.000	0.000	0.000	0.000
23	A	25	ARG	1	0.952	0.963	14.074	-0.220	-0.220	0.000	0.000	0.000	0.000
24	A	26	CYS	0	0.015	0.015	11.269	0.048	0.048	0.000	0.000	0.000	0.000
25	A	27	ARG	1	0.866	0.937	9.507	-0.116	-0.116	0.000	0.000	0.000	0.000
26	A	28	ARG	1	0.929	0.962	9.000	-0.175	-0.175	0.000	0.000	0.000	0.000
27	A	29	ILE	0	0.013	0.018	8.389	-0.012	-0.012	0.000	0.000	0.000	0.000
28	A	30	PHE	0	-0.014	-0.009	5.462	-0.117	-0.117	0.000	0.000	0.000	0.000
29	A	31	ALA	0	-0.023	0.005	4.291	0.723	0.861	-0.001	-0.013	-0.125	0.000
30	A	32	THR	0	0.006	-0.006	5.441	-0.532	-0.532	0.000	0.000	0.000	0.000
31	A	33	ARG	1	0.999	0.979	7.281	-0.126	-0.126	0.000	0.000	0.000	0.000
32	A	34	ARG	1	0.853	0.961	9.185	-0.241	-0.241	0.000	0.000	0.000	0.000
33	A	35	VAL	0	0.043	0.029	9.648	0.126	0.126	0.000	0.000	0.000	0.000
34	A	36	GLY	0	-0.017	-0.010	11.955	-0.093	-0.093	0.000	0.000	0.000	0.000
35	A	37	HIS	0	0.048	0.022	15.157	0.046	0.046	0.000	0.000	0.000	0.000
36	A	38	ALA	0	0.005	0.010	17.918	-0.022	-0.022	0.000	0.000	0.000	0.000
37	A	39	GLY	0	0.031	0.007	20.329	-0.024	-0.024	0.000	0.000	0.000	0.000
38	A	40	THR	0	-0.047	-0.029	23.285	0.014	0.014	0.000	0.000	0.000	0.000
39	A	41	LEU	0	-0.014	0.002	24.347	-0.009	-0.009	0.000	0.000	0.000	0.000
40	A	42	ASP	-1	-0.783	-0.880	26.117	0.103	0.103	0.000	0.000	0.000	0.000
41	A	43	PRO	0	0.025	0.005	27.269	0.006	0.006	0.000	0.000	0.000	0.000
42	A	44	MET	0	0.019	0.021	28.343	0.006	0.006	0.000	0.000	0.000	0.000
43	A	45	ALA	0	-0.009	0.011	28.732	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	46	THR	0	-0.054	-0.020	26.314	0.008	0.008	0.000	0.000	0.000	0.000
45	A	47	GLY	0	0.026	0.019	24.922	-0.009	-0.009	0.000	0.000	0.000	0.000
46	A	48	VAL	0	-0.003	0.003	21.776	0.021	0.021	0.000	0.000	0.000	0.000
47	A	49	LEU	0	-0.003	0.005	19.351	-0.013	-0.013	0.000	0.000	0.000	0.000
48	A	50	VAL	0	0.020	0.019	17.315	0.029	0.029	0.000	0.000	0.000	0.000
49	A	51	ILE	0	-0.001	-0.009	12.439	-0.018	-0.018	0.000	0.000	0.000	0.000
50	A	52	GLY	0	0.005	0.007	12.733	0.014	0.014	0.000	0.000	0.000	0.000
51	A	53	ILE	0	0.035	0.008	6.273	-0.064	-0.064	0.000	0.000	0.000	0.000
52	A	54	GLU	-1	-0.781	-0.916	5.228	0.387	0.387	0.000	0.000	0.000	0.000
53	A	55	ARG	1	0.895	0.940	8.609	-0.082	-0.082	0.000	0.000	0.000	0.000
54	A	56	ALA	0	0.061	0.050	10.731	-0.065	-0.065	0.000	0.000	0.000	0.000
55	A	57	THR	0	-0.050	-0.051	12.141	-0.058	-0.058	0.000	0.000	0.000	0.000
56	A	58	LYS	1	0.810	0.899	14.380	-0.098	-0.098	0.000	0.000	0.000	0.000
57	A	59	ILE	0	0.054	0.030	15.704	-0.025	-0.025	0.000	0.000	0.000	0.000
58	A	60	LEU	0	-0.025	0.009	15.494	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	61	GLY	0	0.012	0.004	18.839	-0.009	-0.009	0.000	0.000	0.000	0.000
60	A	62	LEU	0	-0.047	-0.025	21.113	-0.012	-0.012	0.000	0.000	0.000	0.000
61	A	63	LEU	0	-0.007	-0.007	18.352	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	64	THR	0	-0.027	0.004	22.608	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	65	ALA	0	-0.012	-0.007	24.633	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	66	ALA	0	-0.008	0.016	25.754	-0.008	-0.008	0.000	0.000	0.000	0.000
65	A	67	PRO	0	0.052	0.042	27.694	0.003	0.003	0.000	0.000	0.000	0.000
66	A	68	LYS	1	0.781	0.871	26.766	-0.099	-0.099	0.000	0.000	0.000	0.000
67	A	69	SER	0	0.028	0.008	29.900	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	70	TYR	0	-0.029	-0.033	29.364	0.013	0.013	0.000	0.000	0.000	0.000
69	A	71	ALA	0	0.061	0.051	32.593	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	72	ALA	0	-0.028	-0.030	34.021	0.005	0.005	0.000	0.000	0.000	0.000
71	A	73	THR	0	-0.017	-0.004	36.663	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	74	ILE	0	-0.011	-0.008	39.387	0.002	0.002	0.000	0.000	0.000	0.000
73	A	75	ARG	1	0.876	0.950	42.289	-0.049	-0.049	0.000	0.000	0.000	0.000
74	A	76	LEU	0	0.004	-0.013	44.983	0.000	0.000	0.000	0.000	0.000	0.000
75	A	77	GLY	0	0.026	-0.005	48.357	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	78	GLN	0	-0.001	-0.009	47.434	0.001	0.001	0.000	0.000	0.000	0.000
77	A	79	THR	0	0.044	0.041	46.710	0.002	0.002	0.000	0.000	0.000	0.000
78	A	80	THR	0	0.005	-0.019	42.178	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	81	SER	0	0.014	-0.005	42.569	0.000	0.000	0.000	0.000	0.000	0.000
80	A	82	THR	0	-0.049	-0.046	38.632	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	83	GLU	-1	-0.865	-0.929	39.587	0.056	0.056	0.000	0.000	0.000	0.000
82	A	84	ASP	-1	-0.783	-0.867	36.541	0.074	0.074	0.000	0.000	0.000	0.000
83	A	85	ALA	0	0.021	0.004	38.340	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	86	GLU	-1	-0.961	-0.957	34.687	0.076	0.076	0.000	0.000	0.000	0.000
85	A	87	GLY	0	-0.058	-0.009	38.441	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	88	GLN	0	-0.022	-0.019	41.582	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	89	VAL	0	0.016	-0.005	45.183	0.000	0.000	0.000	0.000	0.000	0.000
88	A	90	LEU	0	-0.073	-0.032	47.232	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	91	GLN	0	-0.024	-0.004	49.949	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	92	SER	0	0.024	-0.004	51.064	0.002	0.002	0.000	0.000	0.000	0.000
91	A	93	VAL	0	-0.035	0.005	53.247	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	94	PRO	0	-0.037	-0.030	54.207	0.001	0.001	0.000	0.000	0.000	0.000
93	A	95	ALA	0	0.082	0.034	52.385	0.000	0.000	0.000	0.000	0.000	0.000
94	A	96	LYS	1	0.820	0.900	54.374	-0.026	-0.026	0.000	0.000	0.000	0.000
95	A	97	HIS	0	0.039	0.015	56.199	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	98	LEU	0	-0.013	0.011	52.387	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	99	THR	0	0.014	0.003	55.233	0.000	0.000	0.000	0.000	0.000	0.000
98	A	100	ILE	0	0.045	0.005	49.767	0.001	0.001	0.000	0.000	0.000	0.000
99	A	101	GLU	-1	-0.903	-0.952	52.015	0.026	0.026	0.000	0.000	0.000	0.000
100	A	102	ALA	0	-0.026	-0.005	53.774	0.000	0.000	0.000	0.000	0.000	0.000
101	A	103	ILE	0	-0.018	-0.015	48.279	0.001	0.001	0.000	0.000	0.000	0.000
102	A	104	ASP	-1	-0.873	-0.948	48.092	0.038	0.038	0.000	0.000	0.000	0.000
103	A	105	ALA	0	-0.006	0.010	49.312	0.001	0.001	0.000	0.000	0.000	0.000
104	A	106	ALA	0	-0.036	-0.018	50.381	0.000	0.000	0.000	0.000	0.000	0.000
105	A	107	MET	0	-0.047	-0.024	43.622	0.001	0.001	0.000	0.000	0.000	0.000
106	A	108	GLU	-1	-0.923	-0.965	46.269	0.037	0.037	0.000	0.000	0.000	0.000
107	A	109	ARG	1	0.899	0.948	47.793	-0.030	-0.030	0.000	0.000	0.000	0.000
108	A	110	LEU	0	-0.015	-0.003	44.979	0.000	0.000	0.000	0.000	0.000	0.000
109	A	111	ARG	1	0.886	0.983	43.201	-0.040	-0.040	0.000	0.000	0.000	0.000
110	A	112	GLY	0	-0.020	-0.008	42.992	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	113	GLU	-1	-1.016	-1.019	41.930	0.043	0.043	0.000	0.000	0.000	0.000
112	A	114	ILE	0	0.034	0.014	41.039	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	143	DLE	0	-0.006	-0.005	35.035	0.001	0.001	0.000	0.000	0.000	0.000
114	A	144	GLU	-1	-0.961	-0.989	37.899	0.042	0.042	0.000	0.000	0.000	0.000
115	A	145	ALA	0	-0.025	-0.007	38.350	0.003	0.003	0.000	0.000	0.000	0.000
116	A	146	ARG	1	0.932	0.967	31.584	-0.077	-0.077	0.000	0.000	0.000	0.000
117	A	147	PRO	0	0.068	0.031	37.706	0.000	0.000	0.000	0.000	0.000	0.000
118	A	148	ILE	0	-0.092	-0.036	35.096	0.005	0.005	0.000	0.000	0.000	0.000
119	A	149	ARG	1	0.968	0.992	37.223	-0.049	-0.049	0.000	0.000	0.000	0.000
120	A	150	ILE	0	-0.006	0.008	37.491	0.005	0.005	0.000	0.000	0.000	0.000
121	A	151	ASP	-1	-0.920	-0.981	37.296	0.051	0.051	0.000	0.000	0.000	0.000
122	A	152	ARG	1	0.746	0.848	36.288	-0.060	-0.060	0.000	0.000	0.000	0.000
123	A	153	PHE	0	0.032	-0.007	39.554	0.004	0.004	0.000	0.000	0.000	0.000
124	A	154	GLU	-1	-0.862	-0.926	40.982	0.044	0.044	0.000	0.000	0.000	0.000
125	A	155	LEU	0	0.028	0.003	41.850	0.003	0.003	0.000	0.000	0.000	0.000
126	A	156	LEU	0	-0.040	-0.006	38.062	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	157	ALA	0	-0.010	-0.010	42.791	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	158	ALA	0	0.043	0.017	44.637	0.001	0.001	0.000	0.000	0.000	0.000
129	A	159	ARG	1	0.828	0.913	41.358	-0.051	-0.051	0.000	0.000	0.000	0.000
130	A	160	ARG	1	0.954	0.985	47.927	-0.029	-0.029	0.000	0.000	0.000	0.000
131	A	161	ARG	1	0.885	0.931	45.922	-0.039	-0.039	0.000	0.000	0.000	0.000
132	A	162	ASP	-1	-0.839	-0.907	50.055	0.030	0.030	0.000	0.000	0.000	0.000
133	A	163	GLN	0	0.005	0.001	53.615	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	164	LEU	0	0.019	0.024	48.351	0.000	0.000	0.000	0.000	0.000	0.000
135	A	165	ILE	0	-0.016	-0.005	48.354	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	166	ASP	-1	-0.848	-0.906	43.794	0.048	0.048	0.000	0.000	0.000	0.000
137	A	167	ILE	0	-0.004	-0.015	43.605	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	168	ASP	-1	-0.822	-0.884	39.636	0.058	0.058	0.000	0.000	0.000	0.000
139	A	169	VAL	0	0.015	-0.005	38.956	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	170	GLU	-1	-0.847	-0.922	36.135	0.066	0.066	0.000	0.000	0.000	0.000
141	A	171	ILE	0	-0.033	-0.021	36.061	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	172	ASP	-1	-0.782	-0.845	34.668	0.071	0.071	0.000	0.000	0.000	0.000
143	A	173	CYS	0	-0.007	-0.008	33.981	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	174	SER	0	0.056	0.035	32.888	0.005	0.005	0.000	0.000	0.000	0.000
145	A	175	SER	0	-0.043	-0.043	31.208	0.010	0.010	0.000	0.000	0.000	0.000
146	A	176	GLY	0	0.106	0.037	31.125	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	177	THR	0	-0.107	-0.055	31.835	0.002	0.002	0.000	0.000	0.000	0.000
148	A	178	TYR	0	0.017	0.005	33.265	0.000	0.000	0.000	0.000	0.000	0.000
149	A	179	ILE	0	0.040	0.034	33.798	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	180	ARG	1	0.770	0.846	33.292	-0.083	-0.083	0.000	0.000	0.000	0.000
151	A	181	ALA	0	0.026	0.016	38.949	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	182	LEU	0	0.037	0.037	39.761	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	183	ALA	0	-0.007	-0.013	40.997	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	184	ARG	1	0.869	0.942	42.773	-0.050	-0.050	0.000	0.000	0.000	0.000
155	A	185	ASP	-1	-0.859	-0.935	44.831	0.043	0.043	0.000	0.000	0.000	0.000
156	A	186	LEU	0	-0.029	-0.013	45.206	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	187	GLY	0	-0.007	-0.015	47.011	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	188	ASP	-1	-0.927	-0.967	48.878	0.037	0.037	0.000	0.000	0.000	0.000
159	A	189	ALA	0	-0.066	-0.027	50.315	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	190	LEU	0	-0.061	-0.033	49.757	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	191	GLY	0	-0.012	0.007	53.284	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	192	VAL	0	-0.094	-0.050	50.859	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	193	GLY	0	0.037	0.026	49.763	0.000	0.000	0.000	0.000	0.000	0.000
164	A	194	GLY	0	0.040	-0.005	46.279	0.000	0.000	0.000	0.000	0.000	0.000
165	A	195	HIS	0	-0.097	-0.034	41.536	0.002	0.002	0.000	0.000	0.000	0.000
166	A	196	VAL	0	0.013	0.014	36.431	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	197	THR	0	-0.018	-0.027	38.821	0.002	0.002	0.000	0.000	0.000	0.000
168	A	198	ALA	0	0.014	0.013	34.814	0.003	0.003	0.000	0.000	0.000	0.000
169	A	199	LEU	0	0.010	0.010	31.886	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	200	ARG	1	0.860	0.907	25.454	-0.117	-0.117	0.000	0.000	0.000	0.000
171	A	201	ARG	1	0.813	0.911	23.869	-0.154	-0.154	0.000	0.000	0.000	0.000
172	A	202	THR	0	0.038	-0.004	27.037	0.012	0.012	0.000	0.000	0.000	0.000
173	A	203	ARG	1	0.960	0.981	26.578	-0.084	-0.084	0.000	0.000	0.000	0.000
174	A	204	VAL	0	-0.034	-0.016	23.398	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	205	GLY	0	0.010	0.002	24.273	0.008	0.008	0.000	0.000	0.000	0.000
176	A	206	ARG	1	0.895	0.954	23.329	-0.082	-0.082	0.000	0.000	0.000	0.000
177	A	207	PHE	0	-0.043	-0.012	19.195	0.004	0.004	0.000	0.000	0.000	0.000
178	A	208	GLU	-1	-0.859	-0.945	23.143	0.088	0.088	0.000	0.000	0.000	0.000
179	A	209	LEU	0	-0.010	-0.023	23.009	0.015	0.015	0.000	0.000	0.000	0.000
180	A	210	ASP	-1	-0.857	-0.902	22.956	0.119	0.119	0.000	0.000	0.000	0.000
181	A	211	GLN	0	-0.034	-0.020	19.399	0.012	0.012	0.000	0.000	0.000	0.000
182	A	212	ALA	0	-0.079	-0.042	18.315	0.035	0.035	0.000	0.000	0.000	0.000
183	A	213	ARG	1	0.911	0.941	11.642	-0.413	-0.413	0.000	0.000	0.000	0.000
184	A	214	SER	0	0.041	0.018	17.763	0.026	0.026	0.000	0.000	0.000	0.000
185	A	215	LEU	0	-0.010	-0.040	15.225	0.031	0.031	0.000	0.000	0.000	0.000
186	A	216	ASP	-1	-0.894	-0.945	14.952	0.227	0.227	0.000	0.000	0.000	0.000
187	A	217	ASP	-1	-0.876	-0.923	15.455	0.210	0.210	0.000	0.000	0.000	0.000
188	A	218	LEU	0	-0.077	-0.042	10.828	0.030	0.030	0.000	0.000	0.000	0.000
189	A	219	ALA	0	-0.066	-0.046	10.612	0.098	0.098	0.000	0.000	0.000	0.000
190	A	220	GLU	-1	-0.955	-0.951	11.207	0.154	0.154	0.000	0.000	0.000	0.000
191	A	221	ARG	1	0.922	0.959	9.818	-0.182	-0.182	0.000	0.000	0.000	0.000
192	A	222	PRO	0	-0.004	0.012	5.719	0.059	0.059	0.000	0.000	0.000	0.000
193	A	223	ALA	0	0.029	0.005	6.555	0.003	0.003	0.000	0.000	0.000	0.000
194	A	224	LEU	0	-0.046	-0.007	7.155	0.034	0.034	0.000	0.000	0.000	0.000
195	A	225	SER	0	-0.030	0.004	10.053	-0.100	-0.100	0.000	0.000	0.000	0.000
196	A	226	LEU	0	0.046	0.026	13.238	-0.064	-0.064	0.000	0.000	0.000	0.000
197	A	227	SER	0	0.038	0.030	10.666	0.102	0.102	0.000	0.000	0.000	0.000
198	A	228	LEU	0	-0.022	-0.031	10.998	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	229	ASP	-1	-0.821	-0.914	12.897	-0.057	-0.057	0.000	0.000	0.000	0.000
200	A	230	GLU	-1	-0.857	-0.935	14.189	0.065	0.065	0.000	0.000	0.000	0.000
201	A	231	ALA	0	-0.015	-0.005	15.522	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	232	CYS	0	-0.065	-0.038	16.554	-0.007	-0.007	0.000	0.000	0.000	0.000
203	A	233	LEU	0	0.013	-0.004	19.040	-0.007	-0.007	0.000	0.000	0.000	0.000
204	A	234	LEU	0	-0.010	0.021	20.241	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	235	MET	0	-0.091	-0.051	20.651	0.004	0.004	0.000	0.000	0.000	0.000
206	A	236	PHE	0	-0.035	-0.015	20.459	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	237	ALA	0	0.085	0.058	24.893	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	238	ARG	1	0.892	0.920	22.837	0.018	0.018	0.000	0.000	0.000	0.000
209	A	239	ARG	1	0.848	0.930	25.859	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	240	ASP	-1	-0.826	-0.895	25.839	-0.019	-0.019	0.000	0.000	0.000	0.000
211	A	241	LEU	0	-0.050	-0.027	24.438	0.003	0.003	0.000	0.000	0.000	0.000
212	A	242	THR	0	0.035	0.016	26.968	-0.005	-0.005	0.000	0.000	0.000	0.000
213	A	243	ALA	0	0.035	0.001	26.346	0.000	0.000	0.000	0.000	0.000	0.000
214	A	244	ALA	0	0.023	0.015	26.988	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	245	GLU	-1	-0.842	-0.924	28.657	-0.013	-0.013	0.000	0.000	0.000	0.000
216	A	246	ALA	0	0.042	0.014	23.318	0.003	0.003	0.000	0.000	0.000	0.000
217	A	247	SER	0	-0.046	-0.021	23.559	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	248	ALA	0	-0.006	-0.002	25.076	0.001	0.001	0.000	0.000	0.000	0.000
219	A	249	ALA	0	0.047	0.022	23.790	0.004	0.004	0.000	0.000	0.000	0.000
220	A	250	ALA	0	0.001	0.002	20.538	0.007	0.007	0.000	0.000	0.000	0.000
221	A	251	ASN	0	-0.103	-0.067	21.413	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	252	GLY	0	-0.037	-0.011	24.159	0.004	0.004	0.000	0.000	0.000	0.000
223	A	253	ARG	1	0.908	0.958	25.242	0.017	0.017	0.000	0.000	0.000	0.000
224	A	254	SER	0	0.016	0.025	28.431	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	255	LEU	0	-0.004	-0.011	27.606	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	256	PRO	0	0.027	0.007	31.922	0.003	0.003	0.000	0.000	0.000	0.000
227	A	257	ALA	0	-0.023	-0.002	33.486	0.000	0.000	0.000	0.000	0.000	0.000
228	A	258	VAL	0	-0.032	-0.031	32.605	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	259	GLY	0	-0.012	0.007	35.451	0.000	0.000	0.000	0.000	0.000	0.000
230	A	260	ILE	0	-0.054	-0.026	29.705	0.001	0.001	0.000	0.000	0.000	0.000
231	A	261	ASP	-1	-0.909	-0.940	33.333	0.032	0.032	0.000	0.000	0.000	0.000
232	A	262	GLY	0	-0.003	-0.020	30.676	0.003	0.003	0.000	0.000	0.000	0.000
233	A	263	VAL	0	-0.100	-0.057	24.321	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	264	TYR	0	-0.009	-0.017	25.738	0.000	0.000	0.000	0.000	0.000	0.000
235	A	265	ALA	0	0.010	-0.003	21.301	0.001	0.001	0.000	0.000	0.000	0.000
236	A	266	ALA	0	-0.002	-0.006	22.656	-0.006	-0.006	0.000	0.000	0.000	0.000
237	A	267	CYS	0	-0.024	-0.011	21.307	0.001	0.001	0.000	0.000	0.000	0.000
238	A	268	ASP	-1	-0.817	-0.915	19.341	-0.079	-0.079	0.000	0.000	0.000	0.000
239	A	269	ALA	0	0.000	-0.012	22.595	0.003	0.003	0.000	0.000	0.000	0.000
240	A	270	ASP	-1	-0.934	-0.951	18.713	-0.108	-0.108	0.000	0.000	0.000	0.000
241	A	271	GLY	0	-0.066	-0.025	19.115	-0.006	-0.006	0.000	0.000	0.000	0.000
242	A	272	ARG	1	0.905	0.961	11.482	0.228	0.228	0.000	0.000	0.000	0.000
243	A	273	VAL	0	0.015	-0.002	16.764	0.009	0.009	0.000	0.000	0.000	0.000
244	A	274	ILE	0	-0.030	-0.012	16.890	0.002	0.002	0.000	0.000	0.000	0.000
245	A	275	ALA	0	-0.022	-0.026	18.791	0.007	0.007	0.000	0.000	0.000	0.000
246	A	276	LEU	0	0.009	0.024	19.490	0.000	0.000	0.000	0.000	0.000	0.000
247	A	277	LEU	0	-0.019	-0.008	22.525	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	278	ARG	1	1.031	1.014	26.230	-0.041	-0.041	0.000	0.000	0.000	0.000
249	A	279	ASP	-1	-0.716	-0.845	29.633	0.010	0.010	0.000	0.000	0.000	0.000
250	A	280	GLU	-1	-0.937	-0.981	32.979	0.029	0.029	0.000	0.000	0.000	0.000
251	A	281	GLY	0	0.028	0.022	35.631	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	282	SER	0	0.041	0.005	38.190	0.000	0.000	0.000	0.000	0.000	0.000
253	A	283	ARG	1	0.848	0.931	34.056	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	284	THR	0	0.029	0.038	29.548	0.002	0.002	0.000	0.000	0.000	0.000
255	A	285	ARG	1	0.953	0.980	29.106	-0.035	-0.035	0.000	0.000	0.000	0.000
256	A	286	SER	0	-0.036	-0.026	23.976	0.004	0.004	0.000	0.000	0.000	0.000
257	A	287	VAL	0	-0.019	-0.005	23.339	0.002	0.002	0.000	0.000	0.000	0.000
258	A	288	ALA	0	0.020	-0.003	19.307	0.009	0.009	0.000	0.000	0.000	0.000
259	A	289	VAL	0	0.020	0.030	18.412	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	290	LEU	0	-0.030	-0.030	15.155	0.014	0.014	0.000	0.000	0.000	0.000
261	A	291	ARG	1	0.899	0.953	11.672	0.141	0.141	0.000	0.000	0.000	0.000
262	A	292	PRO	0	-0.003	0.014	14.781	-0.007	-0.007	0.000	0.000	0.000	0.000

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