FMO DATABASE

FMODB ID: P8JVY

Calculation Name: 3QJA-A-Xray13

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 3QJA

Chain ID: A

ChEMBL ID:
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UniProt ID: P9WFX7

Base Structure: X-ray

Registration Date: 2018-03-01

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	No
Procedure	Auto-FMO protocol ver. 1.20181228

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	259
LigandCharge	SO4=-2
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-3033276.007772
FMO2-HF: Nuclear repulsion	2939858.925559
FMO2-HF: Total energy	-93417.082213
FMO2-MP2: Total energy	-93688.753924

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:ACE)

Summations of interaction energy for fragment #1(A:3: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.
-0.454	1.143	0.187	-0.773	-1.012	-0.002

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.006 / q_NPA : -0.015

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	THR	0	0.060	0.036	3.843	0.482	1.694	-0.013	-0.584	-0.615	-0.001
4	A	6	VAL	0	0.017	0.005	4.525	-0.017	0.081	-0.001	-0.008	-0.090	0.000
5	A	7	LEU	0	0.006	0.000	4.856	0.132	0.132	0.000	0.000	0.000	0.000
6	A	8	ASP	-1	-0.863	-0.941	6.512	-0.834	-0.834	0.000	0.000	0.000	0.000
7	A	9	SER	0	-0.032	-0.014	8.788	0.168	0.168	0.000	0.000	0.000	0.000
8	A	10	ILE	0	-0.027	-0.007	8.380	0.056	0.056	0.000	0.000	0.000	0.000
9	A	11	LEU	0	-0.024	-0.025	10.194	0.062	0.062	0.000	0.000	0.000	0.000
10	A	12	GLU	-1	-0.973	-0.969	12.556	-0.124	-0.124	0.000	0.000	0.000	0.000
11	A	13	GLY	0	0.021	0.010	14.577	0.029	0.029	0.000	0.000	0.000	0.000
12	A	14	VAL	0	-0.010	0.000	14.548	0.016	0.016	0.000	0.000	0.000	0.000
13	A	15	ARG	1	0.934	0.956	13.014	0.436	0.436	0.000	0.000	0.000	0.000
14	A	16	ALA	0	-0.010	0.010	18.439	0.016	0.016	0.000	0.000	0.000	0.000
15	A	17	ASP	-1	-0.885	-0.948	20.103	-0.081	-0.081	0.000	0.000	0.000	0.000
16	A	18	VAL	0	-0.077	-0.036	20.375	0.010	0.010	0.000	0.000	0.000	0.000
17	A	19	ALA	0	0.013	0.008	22.602	0.010	0.010	0.000	0.000	0.000	0.000
18	A	20	ALA	0	-0.019	-0.013	24.497	0.010	0.010	0.000	0.000	0.000	0.000
19	A	21	ARG	1	0.813	0.887	22.152	0.115	0.115	0.000	0.000	0.000	0.000
20	A	22	GLU	-1	-0.905	-0.956	26.234	-0.112	-0.112	0.000	0.000	0.000	0.000
21	A	23	ALA	0	-0.052	-0.027	28.618	0.004	0.004	0.000	0.000	0.000	0.000
22	A	24	SER	0	-0.081	-0.041	30.887	0.008	0.008	0.000	0.000	0.000	0.000
23	A	25	VAL	0	-0.010	0.018	30.989	0.004	0.004	0.000	0.000	0.000	0.000
24	A	26	SER	0	0.051	0.041	30.809	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	27	LEU	0	0.038	0.007	28.002	0.000	0.000	0.000	0.000	0.000	0.000
26	A	28	SER	0	-0.073	-0.042	30.950	0.000	0.000	0.000	0.000	0.000	0.000
27	A	29	GLU	-1	-0.828	-0.917	34.439	-0.058	-0.058	0.000	0.000	0.000	0.000
28	A	30	ILE	0	0.037	0.027	28.928	0.002	0.002	0.000	0.000	0.000	0.000
29	A	31	LYS	1	0.866	0.930	30.268	0.101	0.101	0.000	0.000	0.000	0.000
30	A	32	ALA	0	-0.014	0.001	32.956	0.002	0.002	0.000	0.000	0.000	0.000
31	A	33	ALA	0	0.012	0.003	33.687	0.003	0.003	0.000	0.000	0.000	0.000
32	A	34	ALA	0	-0.023	-0.020	31.422	0.002	0.002	0.000	0.000	0.000	0.000
33	A	35	ALA	0	-0.067	-0.032	33.390	0.002	0.002	0.000	0.000	0.000	0.000
34	A	36	ALA	0	-0.032	-0.012	36.326	0.003	0.003	0.000	0.000	0.000	0.000
35	A	37	ALA	0	-0.010	0.016	34.875	0.004	0.004	0.000	0.000	0.000	0.000
36	A	38	PRO	0	-0.007	-0.010	36.553	0.000	0.000	0.000	0.000	0.000	0.000
37	A	39	PRO	0	-0.003	-0.009	36.091	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	40	PRO	0	-0.027	0.013	32.200	0.002	0.002	0.000	0.000	0.000	0.000
39	A	41	LEU	0	-0.032	-0.016	33.017	0.002	0.002	0.000	0.000	0.000	0.000
40	A	42	ASP	-1	-0.856	-0.940	32.063	-0.068	-0.068	0.000	0.000	0.000	0.000
41	A	43	VAL	0	0.037	-0.007	27.234	0.004	0.004	0.000	0.000	0.000	0.000
42	A	44	MET	0	-0.033	-0.005	27.800	0.000	0.000	0.000	0.000	0.000	0.000
43	A	45	ALA	0	-0.042	-0.024	30.547	0.004	0.004	0.000	0.000	0.000	0.000
44	A	46	ALA	0	0.057	0.035	31.494	0.004	0.004	0.000	0.000	0.000	0.000
45	A	47	LEU	0	-0.034	-0.030	26.481	0.004	0.004	0.000	0.000	0.000	0.000
46	A	48	ARG	1	0.927	0.973	30.541	0.062	0.062	0.000	0.000	0.000	0.000
47	A	49	GLU	-1	-0.974	-0.966	33.195	-0.030	-0.030	0.000	0.000	0.000	0.000
48	A	50	PRO	0	-0.020	-0.023	34.539	0.000	0.000	0.000	0.000	0.000	0.000
49	A	51	GLY	0	-0.010	0.004	35.109	0.001	0.001	0.000	0.000	0.000	0.000
50	A	52	ILE	0	0.014	0.006	29.164	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	53	GLY	0	0.019	0.022	30.027	0.002	0.002	0.000	0.000	0.000	0.000
52	A	54	VAL	0	0.023	0.010	28.199	0.000	0.000	0.000	0.000	0.000	0.000
53	A	55	ILE	0	-0.013	-0.012	23.962	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	56	ALA	0	0.050	0.028	25.558	0.003	0.003	0.000	0.000	0.000	0.000
55	A	57	GLU	-1	-0.790	-0.902	20.268	-0.053	-0.053	0.000	0.000	0.000	0.000
56	A	58	VAL	0	0.009	0.014	24.808	0.009	0.009	0.000	0.000	0.000	0.000
57	A	59	LYS	1	0.875	0.936	18.701	-0.015	-0.015	0.000	0.000	0.000	0.000
58	A	60	NME	0	0.038	0.035	22.898	0.007	0.007	0.000	0.000	0.000	0.000
59	A	72	ACE	0	0.036	0.003	32.926	0.001	0.001	0.000	0.000	0.000	0.000
60	A	73	ASP	-1	-0.902	-0.977	33.073	-0.016	-0.016	0.000	0.000	0.000	0.000
61	A	74	PRO	0	0.062	0.045	29.558	0.001	0.001	0.000	0.000	0.000	0.000
62	A	75	ALA	0	0.060	0.035	31.429	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	76	LYS	1	0.903	0.960	34.290	0.006	0.006	0.000	0.000	0.000	0.000
64	A	77	LEU	0	-0.027	-0.008	28.574	0.001	0.001	0.000	0.000	0.000	0.000
65	A	78	ALA	0	0.036	0.014	31.217	0.000	0.000	0.000	0.000	0.000	0.000
66	A	79	GLN	0	-0.034	-0.023	32.383	0.001	0.001	0.000	0.000	0.000	0.000
67	A	80	ALA	0	-0.001	0.011	34.472	0.001	0.001	0.000	0.000	0.000	0.000
68	A	81	TYR	0	0.008	-0.038	27.224	0.003	0.003	0.000	0.000	0.000	0.000
69	A	82	GLN	0	0.097	0.042	33.243	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	83	ASP	-1	-0.953	-0.974	35.433	-0.012	-0.012	0.000	0.000	0.000	0.000
71	A	84	GLY	0	-0.071	-0.035	36.056	0.001	0.001	0.000	0.000	0.000	0.000
72	A	85	GLY	0	-0.011	-0.008	36.130	0.001	0.001	0.000	0.000	0.000	0.000
73	A	86	ALA	0	-0.050	-0.020	30.828	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	87	ARG	1	0.838	0.926	30.201	0.031	0.031	0.000	0.000	0.000	0.000
75	A	88	ILE	0	-0.004	-0.014	26.646	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	89	VAL	0	0.028	0.023	28.092	0.005	0.005	0.000	0.000	0.000	0.000
77	A	90	SER	0	-0.049	-0.036	21.816	-0.011	-0.011	0.000	0.000	0.000	0.000
78	A	91	VAL	0	0.042	0.014	24.212	0.009	0.009	0.000	0.000	0.000	0.000
79	A	92	VAL	0	-0.016	-0.007	18.622	-0.014	-0.014	0.000	0.000	0.000	0.000
80	A	93	THR	0	-0.058	-0.032	19.451	0.011	0.011	0.000	0.000	0.000	0.000
81	A	94	GLU	-1	-0.907	-0.945	19.715	-0.015	-0.015	0.000	0.000	0.000	0.000
82	A	95	GLN	0	-0.017	-0.053	16.883	0.013	0.013	0.000	0.000	0.000	0.000
83	A	96	ARG	1	0.951	0.984	17.609	0.034	0.034	0.000	0.000	0.000	0.000
84	A	97	ARG	1	0.828	0.920	22.657	0.030	0.030	0.000	0.000	0.000	0.000
85	A	98	PHE	0	0.034	0.028	21.520	0.003	0.003	0.000	0.000	0.000	0.000
86	A	99	GLN	0	0.035	0.001	25.458	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	100	GLY	0	0.065	0.042	28.952	0.001	0.001	0.000	0.000	0.000	0.000
88	A	101	SER	0	0.011	0.004	24.599	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	102	LEU	0	-0.056	-0.032	26.574	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	103	ASP	-1	-0.871	-0.924	28.680	-0.037	-0.037	0.000	0.000	0.000	0.000
91	A	104	ASP	-1	-0.869	-0.948	28.526	-0.026	-0.026	0.000	0.000	0.000	0.000
92	A	105	LEU	0	-0.082	-0.037	26.348	0.000	0.000	0.000	0.000	0.000	0.000
93	A	106	ASP	-1	-0.800	-0.877	29.328	-0.051	-0.051	0.000	0.000	0.000	0.000
94	A	107	ALA	0	-0.029	-0.018	32.900	0.002	0.002	0.000	0.000	0.000	0.000
95	A	108	VAL	0	-0.028	-0.023	29.463	0.002	0.002	0.000	0.000	0.000	0.000
96	A	109	ARG	1	0.788	0.899	32.256	0.051	0.051	0.000	0.000	0.000	0.000
97	A	110	ALA	0	-0.026	-0.008	33.551	0.001	0.001	0.000	0.000	0.000	0.000
98	A	111	SER	0	-0.098	-0.038	34.475	0.003	0.003	0.000	0.000	0.000	0.000
99	A	112	VAL	0	-0.011	-0.009	32.716	0.003	0.003	0.000	0.000	0.000	0.000
100	A	113	SER	0	-0.058	-0.030	36.141	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	114	ILE	0	-0.003	0.013	32.118	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	115	PRO	0	0.002	-0.008	29.908	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	116	VAL	0	0.008	0.009	27.573	0.003	0.003	0.000	0.000	0.000	0.000
104	A	117	LEU	0	-0.017	-0.016	21.293	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	118	ARG	1	0.909	0.966	22.330	0.092	0.092	0.000	0.000	0.000	0.000
106	A	119	LYS	1	0.882	0.942	17.500	0.067	0.067	0.000	0.000	0.000	0.000
107	A	120	ASP	-1	-0.796	-0.892	17.868	-0.136	-0.136	0.000	0.000	0.000	0.000
108	A	121	PHE	0	-0.006	-0.009	10.516	-0.017	-0.017	0.000	0.000	0.000	0.000
109	A	122	VAL	0	-0.002	0.006	15.156	0.003	0.003	0.000	0.000	0.000	0.000
110	A	123	VAL	0	0.002	-0.015	13.855	-0.036	-0.036	0.000	0.000	0.000	0.000
111	A	124	GLN	0	0.012	-0.003	16.976	0.011	0.011	0.000	0.000	0.000	0.000
112	A	125	PRO	0	0.045	-0.004	20.545	0.013	0.013	0.000	0.000	0.000	0.000
113	A	126	TYR	0	-0.032	-0.019	23.983	0.006	0.006	0.000	0.000	0.000	0.000
114	A	127	GLN	0	0.094	0.032	18.193	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	128	ILE	0	-0.012	0.019	22.258	0.008	0.008	0.000	0.000	0.000	0.000
116	A	129	HIS	0	0.006	0.000	24.730	0.005	0.005	0.000	0.000	0.000	0.000
117	A	130	GLU	-1	-0.750	-0.864	24.737	-0.097	-0.097	0.000	0.000	0.000	0.000
118	A	131	ALA	0	-0.007	-0.008	24.504	0.009	0.009	0.000	0.000	0.000	0.000
119	A	132	ARG	1	0.880	0.925	26.632	0.081	0.081	0.000	0.000	0.000	0.000
120	A	133	ALA	0	-0.027	-0.013	29.684	0.007	0.007	0.000	0.000	0.000	0.000
121	A	134	HIS	1	0.781	0.875	29.065	0.070	0.070	0.000	0.000	0.000	0.000
122	A	135	GLY	0	0.028	0.016	31.132	0.004	0.004	0.000	0.000	0.000	0.000
123	A	136	ALA	0	-0.015	0.006	26.521	0.002	0.002	0.000	0.000	0.000	0.000
124	A	137	ASP	-1	-0.715	-0.855	28.631	-0.062	-0.062	0.000	0.000	0.000	0.000
125	A	138	MET	0	-0.043	0.000	23.459	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	139	LEU	0	0.014	0.009	21.119	0.005	0.005	0.000	0.000	0.000	0.000
127	A	140	LEU	0	0.004	0.008	15.292	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	141	LEU	0	-0.038	-0.011	16.518	-0.016	-0.016	0.000	0.000	0.000	0.000
129	A	142	ILE	0	0.041	0.022	10.193	0.004	0.004	0.000	0.000	0.000	0.000
130	A	143	VAL	0	0.012	0.002	11.079	-0.088	-0.088	0.000	0.000	0.000	0.000
131	A	144	ALA	0	-0.003	-0.002	6.138	-0.051	-0.051	0.000	0.000	0.000	0.000
132	A	145	ALA	0	-0.029	-0.013	7.472	-0.390	-0.390	0.000	0.000	0.000	0.000
133	A	146	LEU	0	-0.031	0.003	9.641	0.068	0.068	0.000	0.000	0.000	0.000
134	A	147	GLU	-1	-0.871	-0.925	12.257	-0.556	-0.556	0.000	0.000	0.000	0.000
135	A	148	GLN	0	0.015	-0.003	13.329	0.016	0.016	0.000	0.000	0.000	0.000
136	A	149	SER	0	0.009	-0.003	16.017	0.037	0.037	0.000	0.000	0.000	0.000
137	A	150	VAL	0	0.017	0.012	15.764	0.037	0.037	0.000	0.000	0.000	0.000
138	A	151	LEU	0	0.003	0.006	14.911	0.027	0.027	0.000	0.000	0.000	0.000
139	A	152	VAL	0	0.031	0.012	17.320	0.028	0.028	0.000	0.000	0.000	0.000
140	A	153	SER	0	-0.030	0.001	20.789	0.026	0.026	0.000	0.000	0.000	0.000
141	A	154	MET	0	-0.036	-0.017	18.332	0.027	0.027	0.000	0.000	0.000	0.000
142	A	155	LEU	0	-0.008	0.010	20.666	0.016	0.016	0.000	0.000	0.000	0.000
143	A	156	ASP	-1	-0.852	-0.924	22.226	-0.138	-0.138	0.000	0.000	0.000	0.000
144	A	157	ARG	1	0.836	0.916	24.822	0.146	0.146	0.000	0.000	0.000	0.000
145	A	158	THR	0	0.009	-0.016	23.026	0.012	0.012	0.000	0.000	0.000	0.000
146	A	159	GLU	-1	-0.892	-0.946	25.684	-0.116	-0.116	0.000	0.000	0.000	0.000
147	A	160	SER	0	-0.133	-0.065	27.990	0.011	0.011	0.000	0.000	0.000	0.000
148	A	161	LEU	0	-0.057	-0.038	28.473	0.008	0.008	0.000	0.000	0.000	0.000
149	A	162	GLY	0	0.006	0.003	31.003	0.005	0.005	0.000	0.000	0.000	0.000
150	A	163	MET	0	-0.067	-0.002	26.459	0.005	0.005	0.000	0.000	0.000	0.000
151	A	164	THR	0	-0.002	-0.003	25.011	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	165	ALA	0	0.026	0.007	20.827	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	166	LEU	0	-0.013	-0.004	18.202	0.008	0.008	0.000	0.000	0.000	0.000
154	A	167	VAL	0	0.002	-0.006	16.410	-0.022	-0.022	0.000	0.000	0.000	0.000
155	A	168	GLU	-1	-0.839	-0.902	12.834	-0.170	-0.170	0.000	0.000	0.000	0.000
156	A	169	VAL	0	-0.017	-0.009	12.030	-0.075	-0.075	0.000	0.000	0.000	0.000
157	A	170	HIS	1	0.873	0.914	8.109	0.015	0.015	0.000	0.000	0.000	0.000
158	A	171	THR	0	0.000	-0.008	8.344	0.076	0.076	0.000	0.000	0.000	0.000
159	A	172	GLU	-1	-0.814	-0.922	11.458	-0.121	-0.121	0.000	0.000	0.000	0.000
160	A	173	GLN	0	-0.015	0.001	11.071	-0.048	-0.048	0.000	0.000	0.000	0.000
161	A	174	GLU	-1	-0.857	-0.947	7.746	-0.704	-0.704	0.000	0.000	0.000	0.000
162	A	175	ALA	0	0.053	0.024	12.227	0.004	0.004	0.000	0.000	0.000	0.000
163	A	176	ASP	-1	-0.870	-0.930	15.745	-0.147	-0.147	0.000	0.000	0.000	0.000
164	A	177	ARG	1	0.765	0.862	10.560	0.617	0.617	0.000	0.000	0.000	0.000
165	A	178	ALA	0	0.041	0.017	15.924	0.011	0.011	0.000	0.000	0.000	0.000
166	A	179	LEU	0	0.007	0.004	17.408	0.020	0.020	0.000	0.000	0.000	0.000
167	A	180	LYS	1	0.875	0.936	19.126	0.157	0.157	0.000	0.000	0.000	0.000
168	A	181	ALA	0	-0.047	-0.024	18.612	0.007	0.007	0.000	0.000	0.000	0.000
169	A	182	GLY	0	0.016	0.023	20.647	0.008	0.008	0.000	0.000	0.000	0.000
170	A	183	ALA	0	-0.030	-0.012	19.873	0.010	0.010	0.000	0.000	0.000	0.000
171	A	184	LYS	1	0.950	0.970	22.018	0.116	0.116	0.000	0.000	0.000	0.000
172	A	185	VAL	0	0.011	0.003	22.338	0.013	0.013	0.000	0.000	0.000	0.000
173	A	186	ILE	0	-0.001	0.006	17.470	-0.019	-0.019	0.000	0.000	0.000	0.000
174	A	187	GLY	0	0.000	0.007	18.129	0.021	0.021	0.000	0.000	0.000	0.000
175	A	188	VAL	0	-0.003	0.002	15.003	-0.029	-0.029	0.000	0.000	0.000	0.000
176	A	189	ASN	0	0.037	0.043	12.796	0.066	0.066	0.000	0.000	0.000	0.000
177	A	190	ALA	0	0.050	0.030	13.218	0.004	0.004	0.000	0.000	0.000	0.000
178	A	191	ARG	1	0.836	0.923	11.903	-0.042	-0.042	0.000	0.000	0.000	0.000
179	A	192	ASP	-1	-0.909	-0.935	6.223	0.657	0.657	0.000	0.000	0.000	0.000
180	A	193	LEU	0	0.016	-0.006	6.782	0.039	0.039	0.000	0.000	0.000	0.000
181	A	194	MET	0	-0.047	-0.021	2.740	-0.543	-0.256	0.201	-0.181	-0.307	-0.001
182	A	195	THR	0	-0.010	-0.022	5.947	-0.043	-0.043	0.000	0.000	0.000	0.000
183	A	196	LEU	0	-0.034	-0.014	7.988	-0.116	-0.116	0.000	0.000	0.000	0.000
184	A	197	ASP	-1	-0.923	-0.947	10.512	0.274	0.274	0.000	0.000	0.000	0.000
185	A	198	VAL	0	-0.061	-0.037	12.165	-0.042	-0.042	0.000	0.000	0.000	0.000
186	A	199	ASP	-1	-0.792	-0.904	13.877	0.118	0.118	0.000	0.000	0.000	0.000
187	A	200	ARG	1	0.899	0.908	15.595	-0.100	-0.100	0.000	0.000	0.000	0.000
188	A	201	ASP	-1	-0.912	-0.940	18.334	0.045	0.045	0.000	0.000	0.000	0.000
189	A	202	CYS	0	-0.083	-0.032	13.773	-0.012	-0.012	0.000	0.000	0.000	0.000
190	A	203	PHE	0	0.023	0.013	16.336	-0.018	-0.018	0.000	0.000	0.000	0.000
191	A	204	ALA	0	0.032	0.009	18.984	-0.010	-0.010	0.000	0.000	0.000	0.000
192	A	205	ARG	1	0.838	0.929	13.787	-0.057	-0.057	0.000	0.000	0.000	0.000
193	A	206	ILE	0	0.009	0.004	13.895	-0.006	-0.006	0.000	0.000	0.000	0.000
194	A	207	ALA	0	-0.006	0.004	18.428	-0.011	-0.011	0.000	0.000	0.000	0.000
195	A	208	PRO	0	-0.025	-0.024	21.498	-0.005	-0.005	0.000	0.000	0.000	0.000
196	A	209	GLY	0	0.002	0.018	21.271	0.001	0.001	0.000	0.000	0.000	0.000
197	A	210	LEU	0	-0.003	0.006	19.390	-0.016	-0.016	0.000	0.000	0.000	0.000
198	A	211	PRO	0	0.029	0.010	23.263	0.012	0.012	0.000	0.000	0.000	0.000
199	A	212	SER	0	0.008	0.000	26.709	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	213	SER	0	-0.057	-0.027	29.015	0.000	0.000	0.000	0.000	0.000	0.000
201	A	214	VAL	0	-0.023	0.002	22.643	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	215	ILE	0	-0.006	0.001	25.674	0.006	0.006	0.000	0.000	0.000	0.000
203	A	216	ARG	1	0.815	0.909	22.691	0.048	0.048	0.000	0.000	0.000	0.000
204	A	217	ILE	0	0.009	-0.001	21.235	0.008	0.008	0.000	0.000	0.000	0.000
205	A	218	ALA	0	0.000	0.017	19.973	-0.010	-0.010	0.000	0.000	0.000	0.000
206	A	219	GLH	0	-0.048	-0.071	16.252	0.007	0.007	0.000	0.000	0.000	0.000
207	A	220	SER	0	0.021	-0.010	15.992	0.006	0.006	0.000	0.000	0.000	0.000
208	A	221	GLY	0	0.012	0.008	18.859	0.002	0.002	0.000	0.000	0.000	0.000
209	A	222	VAL	0	-0.024	-0.001	20.188	0.005	0.005	0.000	0.000	0.000	0.000
210	A	223	ARG	1	0.798	0.867	23.839	-0.058	-0.058	0.000	0.000	0.000	0.000
211	A	224	GLY	0	0.035	0.015	26.066	0.000	0.000	0.000	0.000	0.000	0.000
212	A	225	THR	0	0.045	0.019	28.581	0.000	0.000	0.000	0.000	0.000	0.000
213	A	226	ALA	0	0.017	0.010	30.142	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	227	ASP	-1	-0.736	-0.837	24.787	0.043	0.043	0.000	0.000	0.000	0.000
215	A	228	LEU	0	0.027	0.024	25.910	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	229	LEU	0	-0.007	-0.018	27.428	-0.005	-0.005	0.000	0.000	0.000	0.000
217	A	230	ALA	0	-0.026	-0.006	26.172	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	231	TYR	0	-0.039	-0.039	19.879	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	232	ALA	0	0.028	0.011	25.156	-0.006	-0.006	0.000	0.000	0.000	0.000
220	A	233	GLY	0	-0.059	-0.022	28.269	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	234	ALA	0	-0.044	-0.018	24.505	0.000	0.000	0.000	0.000	0.000	0.000
222	A	235	GLY	0	-0.030	-0.022	25.627	-0.005	-0.005	0.000	0.000	0.000	0.000
223	A	236	ALA	0	-0.065	-0.028	24.293	-0.007	-0.007	0.000	0.000	0.000	0.000
224	A	237	ASP	-1	-0.817	-0.913	25.737	-0.046	-0.046	0.000	0.000	0.000	0.000
225	A	238	ALA	0	-0.045	-0.028	25.940	0.003	0.003	0.000	0.000	0.000	0.000
226	A	239	VAL	0	-0.017	-0.010	23.605	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	240	LEU	0	-0.070	-0.019	20.107	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	241	VAL	0	-0.001	-0.008	22.117	0.007	0.007	0.000	0.000	0.000	0.000
229	A	242	GLY	0	0.053	-0.004	21.943	-0.007	-0.007	0.000	0.000	0.000	0.000
230	A	243	GLU	-1	-0.887	-0.950	21.385	0.046	0.046	0.000	0.000	0.000	0.000
231	A	244	GLY	0	-0.011	-0.006	23.294	0.000	0.000	0.000	0.000	0.000	0.000
232	A	245	LEU	0	-0.049	-0.023	26.164	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	246	VAL	0	-0.035	-0.018	23.948	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	247	THR	0	-0.079	-0.030	25.450	0.000	0.000	0.000	0.000	0.000	0.000
235	A	248	SER	0	-0.011	0.011	28.365	0.003	0.003	0.000	0.000	0.000	0.000
236	A	249	GLY	0	-0.028	-0.021	31.437	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	250	ASP	-1	-0.917	-0.972	34.495	0.003	0.003	0.000	0.000	0.000	0.000
238	A	251	PRO	0	0.028	0.014	31.877	0.000	0.000	0.000	0.000	0.000	0.000
239	A	252	ARG	1	0.957	0.990	33.427	0.005	0.005	0.000	0.000	0.000	0.000
240	A	253	ALA	0	0.006	0.003	36.207	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	254	ALA	0	0.027	0.026	31.770	0.000	0.000	0.000	0.000	0.000	0.000
242	A	255	VAL	0	-0.026	-0.014	30.833	0.000	0.000	0.000	0.000	0.000	0.000
243	A	256	ALA	0	0.033	0.020	32.985	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	257	ASP	-1	-0.932	-0.958	34.351	0.008	0.008	0.000	0.000	0.000	0.000
245	A	258	LEU	0	-0.087	-0.049	28.483	0.001	0.001	0.000	0.000	0.000	0.000
246	A	259	VAL	0	-0.002	0.001	32.345	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	260	THR	0	-0.078	-0.039	34.288	0.000	0.000	0.000	0.000	0.000	0.000
248	A	261	ALA	0	0.008	0.011	32.676	0.002	0.002	0.000	0.000	0.000	0.000
249	A	262	GLY	0	-0.010	-0.008	34.673	0.002	0.002	0.000	0.000	0.000	0.000
250	A	263	THR	0	-0.056	-0.025	36.223	0.000	0.000	0.000	0.000	0.000	0.000
251	A	264	HIS	0	-0.065	-0.021	36.537	0.001	0.001	0.000	0.000	0.000	0.000
252	A	265	PRO	0	0.034	-0.011	40.062	0.001	0.001	0.000	0.000	0.000	0.000
253	A	266	SER	0	0.027	0.033	43.429	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	267	CYS	0	-0.045	-0.032	44.953	0.001	0.001	0.000	0.000	0.000	0.000
255	A	268	PRO	0	0.017	0.021	47.663	0.000	0.000	0.000	0.000	0.000	0.000
256	A	269	LYS	1	0.970	0.977	51.063	0.003	0.003	0.000	0.000	0.000	0.000
257	A	270	PRO	0	-0.008	-0.008	53.526	0.001	0.001	0.000	0.000	0.000	0.000
258	A	271	NME	0	0.004	0.013	56.860	0.000	0.000	0.000	0.000	0.000	0.000
259	A	273	SO4	-2	-1.658	-1.814	19.149	0.054	0.054	0.000	0.000	0.000	0.000

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