FMO DATABASE

FMODB ID: R1368

Calculation Name: 1SGV-A-Xray315

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: 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	266
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-3028147.759325
FMO2-HF: Nuclear repulsion	2929581.195175
FMO2-HF: Total energy	-98566.564149
FMO2-MP2: Total energy	-98853.781074

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:2:ACE )

Summations of interaction energy for fragment #1(A:2: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.
-1.038	2.997	1.851	-2.758	-3.13	-0.019

Interaction energy analysis for fragmet #1(A:2:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.032 / q_NPA : 0.012

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	4	THR	0	0.011	0.011	3.731	0.453	1.686	-0.004	-0.599	-0.630	-0.001
4	A	5	GLY	0	0.003	0.023	4.549	0.137	0.218	0.000	-0.013	-0.068	0.000
5	A	6	PRO	0	-0.038	-0.038	6.078	0.250	0.250	0.000	0.000	0.000	0.000
6	A	7	GLY	0	0.056	0.014	8.110	-0.158	-0.158	0.000	0.000	0.000	0.000
7	A	8	ILE	0	-0.027	-0.006	10.445	0.103	0.103	0.000	0.000	0.000	0.000
8	A	9	VAL	0	0.036	0.005	10.442	-0.049	-0.049	0.000	0.000	0.000	0.000
9	A	10	VAL	0	-0.012	0.004	12.930	0.027	0.027	0.000	0.000	0.000	0.000
10	A	11	ILE	0	-0.010	-0.008	13.001	-0.012	-0.012	0.000	0.000	0.000	0.000
11	A	12	ASP	-1	-0.770	-0.869	17.152	0.041	0.041	0.000	0.000	0.000	0.000
12	A	13	LYS	1	0.728	0.860	20.013	-0.084	-0.084	0.000	0.000	0.000	0.000
13	A	14	PRO	0	0.056	0.018	20.164	-0.008	-0.008	0.000	0.000	0.000	0.000
14	A	15	ALA	0	0.064	0.020	23.163	0.008	0.008	0.000	0.000	0.000	0.000
15	A	16	GLY	0	0.028	0.021	25.933	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	17	MET	0	-0.056	-0.007	19.333	0.010	0.010	0.000	0.000	0.000	0.000
17	A	18	THR	0	0.083	0.041	21.564	0.007	0.007	0.000	0.000	0.000	0.000
18	A	19	SER	0	0.074	0.016	19.499	0.007	0.007	0.000	0.000	0.000	0.000
19	A	20	HIS	0	-0.041	-0.019	17.655	0.042	0.042	0.000	0.000	0.000	0.000
20	A	21	ASP	-1	-0.827	-0.922	16.714	0.183	0.183	0.000	0.000	0.000	0.000
21	A	22	VAL	0	-0.007	0.010	14.903	0.011	0.011	0.000	0.000	0.000	0.000
22	A	23	VAL	0	0.006	0.002	12.567	0.032	0.032	0.000	0.000	0.000	0.000
23	A	24	GLY	0	-0.016	-0.006	11.831	0.080	0.080	0.000	0.000	0.000	0.000
24	A	25	ARG	1	0.958	0.965	12.169	-0.065	-0.065	0.000	0.000	0.000	0.000
25	A	26	CYS	0	0.016	0.015	9.373	-0.023	-0.023	0.000	0.000	0.000	0.000
26	A	27	ARG	1	0.866	0.938	7.634	-0.403	-0.403	0.000	0.000	0.000	0.000
27	A	28	ARG	1	0.930	0.963	7.151	0.011	0.011	0.000	0.000	0.000	0.000
28	A	29	ILE	0	0.018	0.021	7.816	-0.017	-0.017	0.000	0.000	0.000	0.000
29	A	30	PHE	0	-0.019	-0.010	3.872	-0.255	-0.204	0.001	-0.039	-0.013	0.000
30	A	31	ALA	0	-0.014	0.007	2.515	0.257	1.329	1.598	-1.286	-1.384	-0.011
31	A	32	THR	0	0.012	-0.010	3.010	-1.202	-0.113	0.239	-0.629	-0.699	-0.006
32	A	33	ARG	1	0.998	0.980	4.973	-1.266	-1.278	0.000	-0.010	0.021	0.000
33	A	34	ARG	1	0.856	0.963	7.366	-0.930	-0.930	0.000	0.000	0.000	0.000
34	A	35	VAL	0	0.041	0.028	7.681	0.120	0.120	0.000	0.000	0.000	0.000
35	A	36	GLY	0	-0.017	-0.010	10.109	-0.075	-0.075	0.000	0.000	0.000	0.000
36	A	37	HIS	0	0.046	0.022	13.603	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	38	ALA	0	0.005	0.010	16.342	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	39	GLY	0	0.033	0.008	19.075	-0.020	-0.020	0.000	0.000	0.000	0.000
39	A	40	THR	0	-0.048	-0.030	21.728	0.001	0.001	0.000	0.000	0.000	0.000
40	A	41	LEU	0	-0.016	0.001	22.799	-0.008	-0.008	0.000	0.000	0.000	0.000
41	A	42	ASP	-1	-0.778	-0.879	24.311	0.075	0.075	0.000	0.000	0.000	0.000
42	A	43	PRO	0	0.026	0.007	25.338	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	44	MET	0	0.016	0.021	26.406	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	45	ALA	0	-0.005	0.011	27.098	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	46	THR	0	-0.053	-0.019	24.941	0.003	0.003	0.000	0.000	0.000	0.000
46	A	47	GLY	0	0.024	0.017	23.827	0.000	0.000	0.000	0.000	0.000	0.000
47	A	48	VAL	0	-0.006	0.002	20.862	0.011	0.011	0.000	0.000	0.000	0.000
48	A	49	LEU	0	0.000	0.007	17.672	0.008	0.008	0.000	0.000	0.000	0.000
49	A	50	VAL	0	0.017	0.018	16.403	0.004	0.004	0.000	0.000	0.000	0.000
50	A	51	ILE	0	0.004	-0.007	10.959	0.025	0.025	0.000	0.000	0.000	0.000
51	A	52	GLY	0	0.005	0.008	11.873	-0.029	-0.029	0.000	0.000	0.000	0.000
52	A	53	ILE	0	0.037	0.008	5.306	0.130	0.130	0.000	0.000	0.000	0.000
53	A	54	GLU	-1	-0.788	-0.920	3.572	2.727	3.248	0.017	-0.182	-0.357	-0.001
54	A	55	ARG	1	0.900	0.942	7.571	-0.509	-0.509	0.000	0.000	0.000	0.000
55	A	56	ALA	0	0.062	0.050	10.255	-0.089	-0.089	0.000	0.000	0.000	0.000
56	A	57	THR	0	-0.059	-0.053	11.033	-0.074	-0.074	0.000	0.000	0.000	0.000
57	A	58	LYS	1	0.816	0.901	13.446	-0.279	-0.279	0.000	0.000	0.000	0.000
58	A	59	ILE	0	0.057	0.031	15.505	-0.030	-0.030	0.000	0.000	0.000	0.000
59	A	60	LEU	0	-0.028	0.008	14.228	-0.017	-0.017	0.000	0.000	0.000	0.000
60	A	61	GLY	0	0.013	0.005	18.003	-0.018	-0.018	0.000	0.000	0.000	0.000
61	A	62	LEU	0	-0.047	-0.025	20.857	-0.014	-0.014	0.000	0.000	0.000	0.000
62	A	63	LEU	0	-0.006	-0.007	17.916	-0.011	-0.011	0.000	0.000	0.000	0.000
63	A	64	THR	0	-0.029	0.003	21.937	-0.011	-0.011	0.000	0.000	0.000	0.000
64	A	65	ALA	0	-0.011	-0.007	23.626	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	66	ALA	0	-0.009	0.016	25.118	-0.008	-0.008	0.000	0.000	0.000	0.000
66	A	67	PRO	0	0.052	0.042	26.964	0.003	0.003	0.000	0.000	0.000	0.000
67	A	68	LYS	1	0.780	0.871	25.631	-0.078	-0.078	0.000	0.000	0.000	0.000
68	A	69	SER	0	0.034	0.009	28.886	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	70	TYR	0	-0.030	-0.033	27.844	0.007	0.007	0.000	0.000	0.000	0.000
70	A	71	ALA	0	0.058	0.050	31.489	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	72	ALA	0	-0.029	-0.030	32.845	0.003	0.003	0.000	0.000	0.000	0.000
72	A	73	THR	0	-0.014	-0.004	35.411	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	74	ILE	0	-0.011	-0.008	38.192	0.003	0.003	0.000	0.000	0.000	0.000
74	A	75	ARG	1	0.874	0.949	40.859	-0.023	-0.023	0.000	0.000	0.000	0.000
75	A	76	LEU	0	0.007	-0.012	43.538	0.001	0.001	0.000	0.000	0.000	0.000
76	A	77	GLY	0	0.025	-0.006	46.850	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	78	GLN	0	-0.002	-0.009	45.851	0.000	0.000	0.000	0.000	0.000	0.000
78	A	79	THR	0	0.044	0.041	44.891	0.001	0.001	0.000	0.000	0.000	0.000
79	A	80	THR	0	0.006	-0.019	40.301	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	81	SER	0	0.010	-0.006	40.580	0.000	0.000	0.000	0.000	0.000	0.000
81	A	82	THR	0	-0.046	-0.045	36.638	0.000	0.000	0.000	0.000	0.000	0.000
82	A	83	GLU	-1	-0.863	-0.929	37.605	0.043	0.043	0.000	0.000	0.000	0.000
83	A	84	ASP	-1	-0.784	-0.867	34.620	0.047	0.047	0.000	0.000	0.000	0.000
84	A	85	ALA	0	0.015	0.002	36.738	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	86	GLU	-1	-0.955	-0.954	32.924	0.041	0.041	0.000	0.000	0.000	0.000
86	A	87	GLY	0	-0.056	-0.008	36.630	0.000	0.000	0.000	0.000	0.000	0.000
87	A	88	GLN	0	-0.024	-0.020	39.692	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	89	VAL	0	0.015	-0.005	43.319	0.001	0.001	0.000	0.000	0.000	0.000
89	A	90	LEU	0	-0.073	-0.031	45.202	0.000	0.000	0.000	0.000	0.000	0.000
90	A	91	GLN	0	-0.023	-0.004	48.017	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	92	SER	0	0.023	-0.004	49.244	0.001	0.001	0.000	0.000	0.000	0.000
92	A	93	VAL	0	-0.030	0.006	51.473	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	94	PRO	0	-0.039	-0.031	52.590	0.000	0.000	0.000	0.000	0.000	0.000
94	A	95	ALA	0	0.080	0.033	50.979	0.000	0.000	0.000	0.000	0.000	0.000
95	A	96	LYS	1	0.820	0.901	52.955	-0.013	-0.013	0.000	0.000	0.000	0.000
96	A	97	HIS	0	0.038	0.015	55.045	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	98	LEU	0	-0.014	0.011	50.988	0.000	0.000	0.000	0.000	0.000	0.000
98	A	99	THR	0	0.015	0.002	54.162	0.000	0.000	0.000	0.000	0.000	0.000
99	A	100	ILE	0	0.046	0.006	49.004	0.001	0.001	0.000	0.000	0.000	0.000
100	A	101	GLU	-1	-0.904	-0.952	50.950	0.013	0.013	0.000	0.000	0.000	0.000
101	A	102	ALA	0	-0.024	-0.005	52.666	0.001	0.001	0.000	0.000	0.000	0.000
102	A	103	ILE	0	-0.019	-0.016	47.098	0.001	0.001	0.000	0.000	0.000	0.000
103	A	104	ASP	-1	-0.874	-0.948	47.104	0.019	0.019	0.000	0.000	0.000	0.000
104	A	105	ALA	0	-0.003	0.011	48.194	0.001	0.001	0.000	0.000	0.000	0.000
105	A	106	ALA	0	-0.034	-0.017	49.042	0.001	0.001	0.000	0.000	0.000	0.000
106	A	107	MET	0	-0.050	-0.026	42.442	0.001	0.001	0.000	0.000	0.000	0.000
107	A	108	GLU	-1	-0.919	-0.963	45.047	0.023	0.023	0.000	0.000	0.000	0.000
108	A	109	ARG	1	0.895	0.947	46.680	-0.020	-0.020	0.000	0.000	0.000	0.000
109	A	110	LEU	0	-0.015	-0.003	43.611	0.001	0.001	0.000	0.000	0.000	0.000
110	A	111	ARG	1	0.884	0.983	42.292	-0.022	-0.022	0.000	0.000	0.000	0.000
111	A	112	GLY	0	-0.017	-0.007	41.893	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	113	GLU	-1	-1.022	-1.022	40.775	0.040	0.040	0.000	0.000	0.000	0.000
113	A	114	ILE	0	0.020	0.008	39.934	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	115	NME	0	0.029	0.013	40.172	0.003	0.003	0.000	0.000	0.000	0.000
115	A	142	ACE	0	0.001	-0.011	38.088	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	143	DLE	0	-0.057	-0.028	34.089	0.004	0.004	0.000	0.000	0.000	0.000
117	A	144	GLU	-1	-0.914	-0.957	36.376	0.057	0.057	0.000	0.000	0.000	0.000
118	A	145	ALA	0	-0.023	-0.006	36.869	0.002	0.002	0.000	0.000	0.000	0.000
119	A	146	ARG	1	0.931	0.966	30.196	-0.073	-0.073	0.000	0.000	0.000	0.000
120	A	147	PRO	0	0.071	0.034	36.557	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	148	ILE	0	-0.100	-0.038	33.704	0.004	0.004	0.000	0.000	0.000	0.000
122	A	149	ARG	1	0.968	0.989	36.078	-0.037	-0.037	0.000	0.000	0.000	0.000
123	A	150	ILE	0	-0.007	0.007	36.361	0.003	0.003	0.000	0.000	0.000	0.000
124	A	151	ASP	-1	-0.918	-0.980	36.421	0.037	0.037	0.000	0.000	0.000	0.000
125	A	152	ARG	1	0.743	0.847	35.500	-0.028	-0.028	0.000	0.000	0.000	0.000
126	A	153	PHE	0	0.030	-0.008	38.460	0.002	0.002	0.000	0.000	0.000	0.000
127	A	154	GLU	-1	-0.862	-0.926	39.965	0.017	0.017	0.000	0.000	0.000	0.000
128	A	155	LEU	0	0.027	0.002	40.858	0.001	0.001	0.000	0.000	0.000	0.000
129	A	156	LEU	0	-0.034	-0.003	37.530	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	157	ALA	0	-0.011	-0.010	42.227	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	158	ALA	0	0.044	0.017	44.068	0.002	0.002	0.000	0.000	0.000	0.000
132	A	159	ARG	1	0.827	0.912	40.642	-0.018	-0.018	0.000	0.000	0.000	0.000
133	A	160	ARG	1	0.953	0.985	47.341	-0.011	-0.011	0.000	0.000	0.000	0.000
134	A	161	ARG	1	0.885	0.931	45.633	-0.013	-0.013	0.000	0.000	0.000	0.000
135	A	162	ASP	-1	-0.838	-0.907	49.256	0.013	0.013	0.000	0.000	0.000	0.000
136	A	163	GLN	0	0.004	0.001	52.719	0.000	0.000	0.000	0.000	0.000	0.000
137	A	164	LEU	0	0.018	0.024	47.012	0.000	0.000	0.000	0.000	0.000	0.000
138	A	165	ILE	0	-0.017	-0.005	47.300	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	166	ASP	-1	-0.844	-0.905	42.872	0.021	0.021	0.000	0.000	0.000	0.000
140	A	167	ILE	0	-0.008	-0.016	42.355	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	168	ASP	-1	-0.821	-0.884	38.972	0.020	0.020	0.000	0.000	0.000	0.000
142	A	169	VAL	0	0.017	-0.004	37.748	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	170	GLU	-1	-0.849	-0.923	35.323	0.023	0.023	0.000	0.000	0.000	0.000
144	A	171	ILE	0	-0.031	-0.021	34.821	0.000	0.000	0.000	0.000	0.000	0.000
145	A	172	ASP	-1	-0.781	-0.844	33.665	0.035	0.035	0.000	0.000	0.000	0.000
146	A	173	CYS	0	-0.009	-0.008	32.822	0.000	0.000	0.000	0.000	0.000	0.000
147	A	174	SER	0	0.054	0.035	31.880	0.002	0.002	0.000	0.000	0.000	0.000
148	A	175	SER	0	-0.042	-0.042	29.913	0.009	0.009	0.000	0.000	0.000	0.000
149	A	176	GLY	0	0.109	0.036	29.707	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	177	THR	0	-0.110	-0.055	30.220	0.001	0.001	0.000	0.000	0.000	0.000
151	A	178	TYR	0	0.022	0.008	31.604	0.001	0.001	0.000	0.000	0.000	0.000
152	A	179	ILE	0	0.034	0.031	32.308	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	180	ARG	1	0.774	0.848	31.356	-0.059	-0.059	0.000	0.000	0.000	0.000
154	A	181	ALA	0	0.027	0.016	37.181	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	182	LEU	0	0.038	0.037	38.321	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	183	ALA	0	-0.009	-0.015	39.419	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	184	ARG	1	0.868	0.942	41.167	-0.040	-0.040	0.000	0.000	0.000	0.000
158	A	185	ASP	-1	-0.858	-0.935	43.141	0.033	0.033	0.000	0.000	0.000	0.000
159	A	186	LEU	0	-0.029	-0.013	43.833	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	187	GLY	0	-0.006	-0.014	45.399	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	188	ASP	-1	-0.928	-0.967	47.245	0.026	0.026	0.000	0.000	0.000	0.000
162	A	189	ALA	0	-0.069	-0.027	48.696	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	190	LEU	0	-0.058	-0.033	48.311	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	191	GLY	0	-0.013	0.008	51.767	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	192	VAL	0	-0.093	-0.051	49.288	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	193	GLY	0	0.037	0.025	48.033	0.000	0.000	0.000	0.000	0.000	0.000
167	A	194	GLY	0	0.035	-0.006	44.653	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	195	HIS	0	-0.091	-0.033	39.816	0.002	0.002	0.000	0.000	0.000	0.000
169	A	196	VAL	0	0.008	0.013	34.848	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	197	THR	0	-0.019	-0.027	37.281	0.001	0.001	0.000	0.000	0.000	0.000
171	A	198	ALA	0	0.014	0.013	33.636	0.000	0.000	0.000	0.000	0.000	0.000
172	A	199	LEU	0	0.011	0.010	30.402	0.000	0.000	0.000	0.000	0.000	0.000
173	A	200	ARG	1	0.861	0.907	25.193	-0.030	-0.030	0.000	0.000	0.000	0.000
174	A	201	ARG	1	0.813	0.911	22.442	-0.091	-0.091	0.000	0.000	0.000	0.000
175	A	202	THR	0	0.035	-0.005	26.008	0.002	0.002	0.000	0.000	0.000	0.000
176	A	203	ARG	1	0.959	0.980	25.830	-0.036	-0.036	0.000	0.000	0.000	0.000
177	A	204	VAL	0	-0.034	-0.016	22.390	0.005	0.005	0.000	0.000	0.000	0.000
178	A	205	GLY	0	0.014	0.002	23.611	0.003	0.003	0.000	0.000	0.000	0.000
179	A	206	ARG	1	0.892	0.954	23.179	-0.045	-0.045	0.000	0.000	0.000	0.000
180	A	207	PHE	0	-0.043	-0.012	19.104	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	208	GLU	-1	-0.858	-0.945	22.673	0.030	0.030	0.000	0.000	0.000	0.000
182	A	209	LEU	0	-0.015	-0.026	22.778	0.001	0.001	0.000	0.000	0.000	0.000
183	A	210	ASP	-1	-0.851	-0.898	23.188	0.009	0.009	0.000	0.000	0.000	0.000
184	A	211	GLN	0	-0.036	-0.021	19.640	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	212	ALA	0	-0.079	-0.042	18.564	0.005	0.005	0.000	0.000	0.000	0.000
186	A	213	ARG	1	0.910	0.940	12.251	0.024	0.024	0.000	0.000	0.000	0.000
187	A	214	SER	0	0.042	0.018	17.625	0.020	0.020	0.000	0.000	0.000	0.000
188	A	215	LEU	0	-0.009	-0.040	14.055	0.000	0.000	0.000	0.000	0.000	0.000
189	A	216	ASP	-1	-0.896	-0.945	14.970	-0.015	-0.015	0.000	0.000	0.000	0.000
190	A	217	ASP	-1	-0.874	-0.922	16.503	-0.069	-0.069	0.000	0.000	0.000	0.000
191	A	218	LEU	0	-0.079	-0.043	10.861	-0.015	-0.015	0.000	0.000	0.000	0.000
192	A	219	ALA	0	-0.066	-0.046	11.657	-0.031	-0.031	0.000	0.000	0.000	0.000
193	A	220	GLU	-1	-0.951	-0.950	12.662	-0.129	-0.129	0.000	0.000	0.000	0.000
194	A	221	ARG	1	0.921	0.959	12.557	0.089	0.089	0.000	0.000	0.000	0.000
195	A	222	PRO	0	-0.006	0.012	7.678	0.029	0.029	0.000	0.000	0.000	0.000
196	A	223	ALA	0	0.029	0.004	9.026	-0.126	-0.126	0.000	0.000	0.000	0.000
197	A	224	LEU	0	-0.048	-0.008	7.181	0.096	0.096	0.000	0.000	0.000	0.000
198	A	225	SER	0	-0.029	0.005	10.427	-0.030	-0.030	0.000	0.000	0.000	0.000
199	A	226	LEU	0	0.045	0.025	13.339	-0.016	-0.016	0.000	0.000	0.000	0.000
200	A	227	SER	0	0.036	0.029	11.469	0.053	0.053	0.000	0.000	0.000	0.000
201	A	228	LEU	0	-0.018	-0.030	11.832	0.024	0.024	0.000	0.000	0.000	0.000
202	A	229	ASP	-1	-0.824	-0.914	13.540	0.018	0.018	0.000	0.000	0.000	0.000
203	A	230	GLU	-1	-0.854	-0.934	15.469	-0.054	-0.054	0.000	0.000	0.000	0.000
204	A	231	ALA	0	-0.014	-0.005	15.893	0.002	0.002	0.000	0.000	0.000	0.000
205	A	232	CYS	0	-0.064	-0.038	16.986	0.006	0.006	0.000	0.000	0.000	0.000
206	A	233	LEU	0	0.009	-0.004	19.724	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	234	LEU	0	-0.009	0.021	20.812	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	235	MET	0	-0.093	-0.051	20.611	0.004	0.004	0.000	0.000	0.000	0.000
209	A	236	PHE	0	-0.034	-0.015	20.635	0.002	0.002	0.000	0.000	0.000	0.000
210	A	237	ALA	0	0.085	0.057	25.391	-0.006	-0.006	0.000	0.000	0.000	0.000
211	A	238	ARG	1	0.897	0.923	24.167	0.005	0.005	0.000	0.000	0.000	0.000
212	A	239	ARG	1	0.844	0.928	26.524	-0.031	-0.031	0.000	0.000	0.000	0.000
213	A	240	ASP	-1	-0.826	-0.895	26.525	0.006	0.006	0.000	0.000	0.000	0.000
214	A	241	LEU	0	-0.051	-0.027	24.850	0.003	0.003	0.000	0.000	0.000	0.000
215	A	242	THR	0	0.034	0.015	27.756	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	243	ALA	0	0.036	0.002	27.038	0.004	0.004	0.000	0.000	0.000	0.000
217	A	244	ALA	0	0.023	0.015	27.413	0.003	0.003	0.000	0.000	0.000	0.000
218	A	245	GLU	-1	-0.842	-0.924	28.958	0.025	0.025	0.000	0.000	0.000	0.000
219	A	246	ALA	0	0.041	0.014	23.796	0.007	0.007	0.000	0.000	0.000	0.000
220	A	247	SER	0	-0.043	-0.019	23.747	0.006	0.006	0.000	0.000	0.000	0.000
221	A	248	ALA	0	-0.006	-0.001	24.989	0.007	0.007	0.000	0.000	0.000	0.000
222	A	249	ALA	0	0.051	0.023	23.826	0.007	0.007	0.000	0.000	0.000	0.000
223	A	250	ALA	0	-0.005	0.001	20.419	0.012	0.012	0.000	0.000	0.000	0.000
224	A	251	ASN	0	-0.099	-0.065	21.009	0.014	0.014	0.000	0.000	0.000	0.000
225	A	252	GLY	0	-0.041	-0.013	23.706	0.005	0.005	0.000	0.000	0.000	0.000
226	A	253	ARG	1	0.909	0.958	24.728	-0.051	-0.051	0.000	0.000	0.000	0.000
227	A	254	SER	0	0.017	0.025	28.176	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	255	LEU	0	-0.003	-0.011	27.769	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	256	PRO	0	0.025	0.007	31.908	0.002	0.002	0.000	0.000	0.000	0.000
230	A	257	ALA	0	-0.021	-0.001	33.668	0.001	0.001	0.000	0.000	0.000	0.000
231	A	258	VAL	0	-0.030	-0.030	33.086	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	259	GLY	0	-0.013	0.007	35.681	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	260	ILE	0	-0.054	-0.027	30.164	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	261	ASP	-1	-0.907	-0.940	33.660	0.038	0.038	0.000	0.000	0.000	0.000
235	A	262	GLY	0	-0.005	-0.021	30.784	0.001	0.001	0.000	0.000	0.000	0.000
236	A	263	VAL	0	-0.101	-0.057	24.196	0.000	0.000	0.000	0.000	0.000	0.000
237	A	264	TYR	0	-0.007	-0.016	26.074	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	265	ALA	0	0.010	-0.004	21.894	0.008	0.008	0.000	0.000	0.000	0.000
239	A	266	ALA	0	0.000	-0.005	23.001	-0.009	-0.009	0.000	0.000	0.000	0.000
240	A	267	CYS	0	-0.026	-0.012	22.027	0.007	0.007	0.000	0.000	0.000	0.000
241	A	268	ASP	-1	-0.818	-0.916	20.312	-0.005	-0.005	0.000	0.000	0.000	0.000
242	A	269	ALA	0	-0.003	-0.012	23.449	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	270	ASP	-1	-0.930	-0.949	20.557	-0.046	-0.046	0.000	0.000	0.000	0.000
244	A	271	GLY	0	-0.065	-0.025	20.996	-0.008	-0.008	0.000	0.000	0.000	0.000
245	A	272	ARG	1	0.906	0.961	13.191	0.087	0.087	0.000	0.000	0.000	0.000
246	A	273	VAL	0	0.012	-0.003	17.597	0.007	0.007	0.000	0.000	0.000	0.000
247	A	274	ILE	0	-0.029	-0.011	17.310	0.020	0.020	0.000	0.000	0.000	0.000
248	A	275	ALA	0	-0.019	-0.024	18.800	0.022	0.022	0.000	0.000	0.000	0.000
249	A	276	LEU	0	0.009	0.023	19.473	-0.008	-0.008	0.000	0.000	0.000	0.000
250	A	277	LEU	0	-0.019	-0.007	22.498	0.005	0.005	0.000	0.000	0.000	0.000
251	A	278	ARG	1	1.031	1.013	26.143	-0.064	-0.064	0.000	0.000	0.000	0.000
252	A	279	ASP	-1	-0.713	-0.843	29.504	0.037	0.037	0.000	0.000	0.000	0.000
253	A	280	GLU	-1	-0.937	-0.980	32.727	0.056	0.056	0.000	0.000	0.000	0.000
254	A	281	GLY	0	0.032	0.022	35.391	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	282	SER	0	0.026	-0.003	38.157	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	283	ARG	1	0.854	0.935	33.792	-0.036	-0.036	0.000	0.000	0.000	0.000
257	A	284	THR	0	0.028	0.039	29.443	0.001	0.001	0.000	0.000	0.000	0.000
258	A	285	ARG	1	0.957	0.981	28.561	-0.066	-0.066	0.000	0.000	0.000	0.000
259	A	286	SER	0	-0.040	-0.026	23.466	0.002	0.002	0.000	0.000	0.000	0.000
260	A	287	VAL	0	-0.020	-0.005	22.865	0.003	0.003	0.000	0.000	0.000	0.000
261	A	288	ALA	0	0.019	-0.003	18.741	0.015	0.015	0.000	0.000	0.000	0.000
262	A	289	VAL	0	0.020	0.032	17.956	-0.008	-0.008	0.000	0.000	0.000	0.000
263	A	290	LEU	0	-0.029	-0.030	15.161	0.041	0.041	0.000	0.000	0.000	0.000
264	A	291	ARG	1	0.893	0.944	12.407	0.005	0.005	0.000	0.000	0.000	0.000
265	A	292	PRO	0	-0.051	-0.010	14.367	-0.009	-0.009	0.000	0.000	0.000	0.000
266	A	293	NME	0	0.051	0.029	15.541	-0.016	-0.016	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ACE )