FMO DATABASE

FMODB ID: 3N2QL

Calculation Name: 3GS3-A-Xray312

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: 3GS3

Chain ID: A

ChEMBL ID:
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UniProt ID: Q8MSU4

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	250
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-3080710.575448
FMO2-HF: Nuclear repulsion	2982105.113747
FMO2-HF: Total energy	-98605.461701
FMO2-MP2: Total energy	-98886.322084

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:21:ACE )

Summations of interaction energy for fragment #1(A:21: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.
-0.502	0.476	0.006	-0.471	-0.514	-0.001

Interaction energy analysis for fragmet #1(A:21:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.024 / q_NPA : 0.004

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	23	THR	0	0.132	0.061	3.869	0.719	1.478	-0.005	-0.349	-0.406	0.000
4	A	24	ALA	0	0.011	0.010	7.200	0.291	0.291	0.000	0.000	0.000	0.000
5	A	25	THR	0	0.001	-0.012	3.680	-0.493	-0.274	0.011	-0.122	-0.108	-0.001
6	A	26	ALA	0	-0.012	0.006	5.632	0.340	0.340	0.000	0.000	0.000	0.000
7	A	27	ARG	1	1.023	1.006	6.954	0.267	0.267	0.000	0.000	0.000	0.000
8	A	28	ALA	0	-0.022	-0.011	9.109	0.052	0.052	0.000	0.000	0.000	0.000
9	A	29	LYS	1	0.984	0.989	6.240	-1.038	-1.038	0.000	0.000	0.000	0.000
10	A	30	VAL	0	0.039	0.035	10.840	0.001	0.001	0.000	0.000	0.000	0.000
11	A	31	VAL	0	0.000	0.005	13.195	-0.005	-0.005	0.000	0.000	0.000	0.000
12	A	32	ASP	-1	-0.924	-0.957	13.613	0.123	0.123	0.000	0.000	0.000	0.000
13	A	33	TRP	0	-0.036	-0.029	10.888	0.014	0.014	0.000	0.000	0.000	0.000
14	A	34	CYS	0	-0.030	-0.027	16.546	-0.013	-0.013	0.000	0.000	0.000	0.000
15	A	35	ASN	0	0.005	-0.007	18.690	-0.011	-0.011	0.000	0.000	0.000	0.000
16	A	36	GLU	-1	-0.930	-0.955	19.115	0.131	0.131	0.000	0.000	0.000	0.000
17	A	37	LEU	0	-0.031	-0.012	20.363	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	38	VAL	0	-0.054	-0.020	22.902	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	39	ILE	0	-0.031	-0.022	23.778	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	40	ALA	0	-0.011	0.021	23.609	0.002	0.002	0.000	0.000	0.000	0.000
21	A	41	SER	0	0.013	0.002	25.744	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	42	PRO	0	0.033	-0.009	26.903	0.003	0.003	0.000	0.000	0.000	0.000
23	A	43	SER	0	0.048	0.008	26.367	0.000	0.000	0.000	0.000	0.000	0.000
24	A	44	THR	0	0.033	0.030	22.095	0.002	0.002	0.000	0.000	0.000	0.000
25	A	45	LYS	1	0.889	0.949	22.380	-0.037	-0.037	0.000	0.000	0.000	0.000
26	A	46	CYS	0	-0.054	-0.022	22.718	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	47	GLU	-1	-0.921	-0.965	20.232	0.136	0.136	0.000	0.000	0.000	0.000
28	A	48	LEU	0	-0.042	-0.022	17.891	0.019	0.019	0.000	0.000	0.000	0.000
29	A	49	LEU	0	-0.002	0.004	17.849	0.001	0.001	0.000	0.000	0.000	0.000
30	A	50	ALA	0	0.016	0.018	18.548	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	51	LYS	1	0.976	0.992	14.125	-0.217	-0.217	0.000	0.000	0.000	0.000
32	A	52	VAL	0	0.020	0.002	13.731	0.009	0.009	0.000	0.000	0.000	0.000
33	A	53	GLN	0	-0.021	-0.010	14.730	-0.026	-0.026	0.000	0.000	0.000	0.000
34	A	54	GLU	-1	-0.937	-0.972	12.642	0.217	0.217	0.000	0.000	0.000	0.000
35	A	55	THR	0	-0.057	-0.024	9.194	0.025	0.025	0.000	0.000	0.000	0.000
36	A	56	VAL	0	-0.005	-0.006	11.450	-0.061	-0.061	0.000	0.000	0.000	0.000
37	A	57	LEU	0	-0.024	-0.006	13.839	-0.028	-0.028	0.000	0.000	0.000	0.000
38	A	58	GLY	0	0.029	0.010	13.282	0.008	0.008	0.000	0.000	0.000	0.000
39	A	59	SER	0	-0.085	-0.035	7.602	-0.018	-0.018	0.000	0.000	0.000	0.000
40	A	60	CYS	0	-0.067	-0.034	8.300	-0.198	-0.198	0.000	0.000	0.000	0.000
41	A	61	ALA	0	0.068	0.032	10.003	0.023	0.023	0.000	0.000	0.000	0.000
42	A	62	GLU	-1	-0.962	-0.986	11.560	-0.469	-0.469	0.000	0.000	0.000	0.000
43	A	63	LEU	0	-0.024	-0.016	10.271	0.009	0.009	0.000	0.000	0.000	0.000
44	A	64	ALA	0	-0.044	-0.016	14.305	0.030	0.030	0.000	0.000	0.000	0.000
45	A	65	GLU	-1	-0.918	-0.971	17.234	-0.079	-0.079	0.000	0.000	0.000	0.000
46	A	66	GLU	-1	-0.908	-0.957	15.441	-0.182	-0.182	0.000	0.000	0.000	0.000
47	A	67	PHE	0	-0.029	-0.031	14.571	0.019	0.019	0.000	0.000	0.000	0.000
48	A	68	LEU	0	0.033	0.023	19.206	0.017	0.017	0.000	0.000	0.000	0.000
49	A	69	GLU	-1	-0.936	-0.955	22.000	-0.021	-0.021	0.000	0.000	0.000	0.000
50	A	70	SER	0	-0.002	-0.023	21.015	0.006	0.006	0.000	0.000	0.000	0.000
51	A	71	VAL	0	-0.010	0.007	20.028	0.010	0.010	0.000	0.000	0.000	0.000
52	A	72	LEU	0	-0.012	-0.011	23.032	0.006	0.006	0.000	0.000	0.000	0.000
53	A	73	SER	0	-0.003	0.015	26.163	0.003	0.003	0.000	0.000	0.000	0.000
54	A	74	LEU	0	0.031	0.002	24.163	0.003	0.003	0.000	0.000	0.000	0.000
55	A	75	ALA	0	-0.054	-0.014	27.823	0.003	0.003	0.000	0.000	0.000	0.000
56	A	76	HIS	0	0.006	-0.015	30.152	0.001	0.001	0.000	0.000	0.000	0.000
57	A	77	ASP	-1	-0.830	-0.894	29.748	0.039	0.039	0.000	0.000	0.000	0.000
58	A	78	SER	0	0.037	0.010	31.857	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	79	ASN	0	-0.022	-0.014	31.429	0.002	0.002	0.000	0.000	0.000	0.000
60	A	80	MET	0	0.021	0.001	32.059	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	81	GLU	-1	-0.883	-0.946	29.705	0.046	0.046	0.000	0.000	0.000	0.000
62	A	82	VAL	0	0.007	-0.002	26.876	0.002	0.002	0.000	0.000	0.000	0.000
63	A	83	ARG	1	0.838	0.921	27.630	-0.024	-0.024	0.000	0.000	0.000	0.000
64	A	84	LYS	1	0.862	0.939	29.373	-0.042	-0.042	0.000	0.000	0.000	0.000
65	A	85	GLN	0	-0.033	-0.005	22.847	0.000	0.000	0.000	0.000	0.000	0.000
66	A	86	VAL	0	0.033	0.017	24.643	0.000	0.000	0.000	0.000	0.000	0.000
67	A	87	VAL	0	-0.021	-0.002	26.005	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	88	ALA	0	-0.023	-0.021	24.299	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	89	PHE	0	0.017	0.012	18.367	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	90	VAL	0	0.035	0.004	22.868	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	91	GLU	-1	-0.820	-0.905	25.453	0.012	0.012	0.000	0.000	0.000	0.000
72	A	92	GLN	0	0.004	0.008	19.306	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	93	VAL	0	-0.002	-0.003	21.460	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	94	CYS	0	-0.052	-0.022	22.602	-0.010	-0.010	0.000	0.000	0.000	0.000
75	A	95	LYS	1	0.903	0.971	23.181	-0.012	-0.012	0.000	0.000	0.000	0.000
76	A	96	VAL	0	-0.065	-0.044	18.559	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	97	LYS	1	0.908	0.972	17.703	0.114	0.114	0.000	0.000	0.000	0.000
78	A	98	VAL	0	0.032	0.033	21.851	0.002	0.002	0.000	0.000	0.000	0.000
79	A	99	GLU	-1	-0.863	-0.942	22.222	-0.081	-0.081	0.000	0.000	0.000	0.000
80	A	100	LEU	0	-0.014	-0.024	20.769	0.002	0.002	0.000	0.000	0.000	0.000
81	A	101	LEU	0	-0.010	0.022	25.338	0.006	0.006	0.000	0.000	0.000	0.000
82	A	102	PRO	0	-0.001	-0.025	28.133	0.006	0.006	0.000	0.000	0.000	0.000
83	A	103	HIS	0	0.018	0.009	26.371	0.006	0.006	0.000	0.000	0.000	0.000
84	A	104	VAL	0	-0.001	0.004	25.066	0.004	0.004	0.000	0.000	0.000	0.000
85	A	105	ILE	0	-0.011	-0.003	28.405	0.006	0.006	0.000	0.000	0.000	0.000
86	A	106	ASN	0	0.026	-0.002	31.672	0.004	0.004	0.000	0.000	0.000	0.000
87	A	107	VAL	0	-0.003	0.005	29.226	0.003	0.003	0.000	0.000	0.000	0.000
88	A	108	VAL	0	0.000	0.003	30.782	0.004	0.004	0.000	0.000	0.000	0.000
89	A	109	SER	0	0.007	-0.033	32.985	0.002	0.002	0.000	0.000	0.000	0.000
90	A	110	MET	0	-0.001	-0.029	34.369	0.001	0.001	0.000	0.000	0.000	0.000
91	A	111	LEU	0	-0.010	0.011	31.053	0.002	0.002	0.000	0.000	0.000	0.000
92	A	112	LEU	0	-0.039	-0.008	35.501	0.003	0.003	0.000	0.000	0.000	0.000
93	A	113	ARG	1	0.882	0.950	38.192	0.001	0.001	0.000	0.000	0.000	0.000
94	A	114	ASP	-1	-0.776	-0.876	36.105	0.019	0.019	0.000	0.000	0.000	0.000
95	A	115	ASN	0	0.042	0.010	38.878	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	116	SER	0	-0.080	-0.039	37.306	0.001	0.001	0.000	0.000	0.000	0.000
97	A	117	ALA	0	0.108	0.036	38.911	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	118	GLN	0	-0.070	-0.047	36.106	0.002	0.002	0.000	0.000	0.000	0.000
99	A	119	VAL	0	-0.008	0.008	33.592	0.002	0.002	0.000	0.000	0.000	0.000
100	A	120	ILE	0	0.075	0.046	34.945	0.000	0.000	0.000	0.000	0.000	0.000
101	A	121	LYS	1	0.912	0.957	36.966	-0.024	-0.024	0.000	0.000	0.000	0.000
102	A	122	ARG	1	0.871	0.965	27.207	-0.029	-0.029	0.000	0.000	0.000	0.000
103	A	123	VAL	0	0.030	0.009	32.773	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	124	ILE	0	0.020	0.011	33.823	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	125	GLN	0	-0.100	-0.050	33.199	0.001	0.001	0.000	0.000	0.000	0.000
106	A	126	ALA	0	-0.010	0.003	29.927	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	127	CYS	0	-0.036	-0.022	31.222	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	128	GLY	0	0.020	0.027	33.736	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	129	SER	0	-0.096	-0.071	29.282	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	130	ILE	0	0.058	0.040	28.956	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	131	TYR	0	0.014	0.001	30.929	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	132	LYS	1	0.884	0.947	32.853	0.005	0.005	0.000	0.000	0.000	0.000
113	A	133	ASN	0	-0.011	-0.024	28.185	0.001	0.001	0.000	0.000	0.000	0.000
114	A	134	GLY	0	0.053	0.006	30.651	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	135	LEU	0	-0.032	-0.009	32.153	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	136	GLN	0	-0.038	-0.029	31.721	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	137	TYR	0	0.047	0.059	28.556	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	138	LEU	0	0.019	0.003	31.584	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	139	CYS	0	-0.080	-0.035	34.342	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	140	SER	0	-0.012	-0.054	32.837	0.001	0.001	0.000	0.000	0.000	0.000
121	A	141	LEU	0	-0.092	-0.032	30.953	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	142	MET	0	-0.027	-0.015	34.729	0.003	0.003	0.000	0.000	0.000	0.000
123	A	143	GLU	-1	-0.969	-0.977	36.874	-0.042	-0.042	0.000	0.000	0.000	0.000
124	A	144	PRO	0	-0.039	-0.013	35.807	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	145	GLY	0	0.070	0.028	35.228	0.001	0.001	0.000	0.000	0.000	0.000
126	A	146	ASP	-1	-0.807	-0.919	36.476	-0.032	-0.032	0.000	0.000	0.000	0.000
127	A	147	SER	0	-0.059	-0.034	31.577	0.004	0.004	0.000	0.000	0.000	0.000
128	A	148	ALA	0	-0.008	0.000	33.817	0.002	0.002	0.000	0.000	0.000	0.000
129	A	149	GLU	-1	-0.917	-0.957	34.685	-0.023	-0.023	0.000	0.000	0.000	0.000
130	A	150	GLN	0	0.028	0.009	36.123	0.003	0.003	0.000	0.000	0.000	0.000
131	A	151	ALA	0	-0.020	-0.017	33.313	0.003	0.003	0.000	0.000	0.000	0.000
132	A	152	TRP	0	0.032	-0.003	35.200	0.003	0.003	0.000	0.000	0.000	0.000
133	A	153	ASN	0	0.021	0.019	37.599	0.003	0.003	0.000	0.000	0.000	0.000
134	A	154	ILE	0	-0.027	-0.009	35.616	0.003	0.003	0.000	0.000	0.000	0.000
135	A	155	LEU	0	-0.007	-0.003	33.728	0.003	0.003	0.000	0.000	0.000	0.000
136	A	156	SER	0	-0.033	-0.018	37.616	0.002	0.002	0.000	0.000	0.000	0.000
137	A	157	LEU	0	-0.011	-0.002	40.000	0.002	0.002	0.000	0.000	0.000	0.000
138	A	158	ILE	0	-0.015	-0.009	35.234	0.002	0.002	0.000	0.000	0.000	0.000
139	A	159	LYS	1	0.807	0.900	39.528	0.012	0.012	0.000	0.000	0.000	0.000
140	A	160	ALA	0	0.031	0.025	41.568	0.001	0.001	0.000	0.000	0.000	0.000
141	A	161	GLN	0	-0.002	0.028	39.840	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	162	ILE	0	-0.021	-0.027	37.924	0.002	0.002	0.000	0.000	0.000	0.000
143	A	163	LEU	0	-0.006	0.006	42.527	0.001	0.001	0.000	0.000	0.000	0.000
144	A	164	ASP	-1	-0.859	-0.928	45.815	0.001	0.001	0.000	0.000	0.000	0.000
145	A	165	MET	0	-0.129	-0.060	40.808	0.002	0.002	0.000	0.000	0.000	0.000
146	A	166	ILE	0	-0.021	-0.013	45.914	0.002	0.002	0.000	0.000	0.000	0.000
147	A	167	ASP	-1	-0.894	-0.949	47.853	0.006	0.006	0.000	0.000	0.000	0.000
148	A	168	ASN	0	-0.039	0.007	45.226	0.001	0.001	0.000	0.000	0.000	0.000
149	A	169	GLU	-1	-0.858	-0.928	48.348	0.011	0.011	0.000	0.000	0.000	0.000
150	A	170	ASN	0	-0.074	-0.044	43.688	0.002	0.002	0.000	0.000	0.000	0.000
151	A	171	ASP	-1	-0.744	-0.864	46.210	0.014	0.014	0.000	0.000	0.000	0.000
152	A	172	GLY	0	-0.019	-0.017	42.785	0.000	0.000	0.000	0.000	0.000	0.000
153	A	173	ILE	0	-0.020	-0.015	41.216	0.001	0.001	0.000	0.000	0.000	0.000
154	A	174	ARG	1	0.863	0.933	42.764	-0.012	-0.012	0.000	0.000	0.000	0.000
155	A	175	THR	0	-0.034	-0.019	42.158	0.000	0.000	0.000	0.000	0.000	0.000
156	A	176	ASN	0	-0.054	-0.051	37.742	0.001	0.001	0.000	0.000	0.000	0.000
157	A	177	ALA	0	0.070	0.036	40.596	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	178	ILE	0	0.032	0.028	42.426	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	179	LYS	1	0.942	0.975	37.134	-0.012	-0.012	0.000	0.000	0.000	0.000
160	A	180	PHE	0	-0.036	-0.031	36.769	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	181	LEU	0	0.033	0.005	39.814	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	182	GLU	-1	-0.903	-0.934	41.940	0.006	0.006	0.000	0.000	0.000	0.000
163	A	183	GLY	0	-0.010	-0.010	39.391	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	184	VAL	0	0.003	0.014	40.048	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	185	VAL	0	0.013	0.027	41.646	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	186	VAL	0	-0.018	-0.010	41.514	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	187	LEU	0	-0.050	-0.019	37.076	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	188	GLN	0	-0.042	-0.037	41.241	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	189	SER	0	0.016	-0.012	44.134	0.001	0.001	0.000	0.000	0.000	0.000
170	A	190	PHE	0	-0.012	-0.025	45.112	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	191	ALA	0	0.026	0.033	44.230	0.001	0.001	0.000	0.000	0.000	0.000
172	A	192	ASP	-1	-0.813	-0.905	46.327	-0.006	-0.006	0.000	0.000	0.000	0.000
173	A	193	GLU	-1	-1.031	-1.026	47.952	-0.008	-0.008	0.000	0.000	0.000	0.000
174	A	194	ASP	-1	-0.948	-0.973	49.969	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	195	SER	0	-0.098	-0.041	45.806	0.001	0.001	0.000	0.000	0.000	0.000
176	A	196	LEU	0	-0.049	-0.023	43.858	0.000	0.000	0.000	0.000	0.000	0.000
177	A	197	LYS	1	0.966	0.970	41.923	0.005	0.005	0.000	0.000	0.000	0.000
178	A	198	ARG	1	0.947	0.968	34.868	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	199	ASP	-1	-0.906	-0.957	33.410	0.001	0.001	0.000	0.000	0.000	0.000
180	A	200	GLY	0	-0.004	-0.003	34.086	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	201	ASP	-1	-0.919	-0.948	34.786	-0.007	-0.007	0.000	0.000	0.000	0.000
182	A	202	PHE	0	0.041	0.015	36.045	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	203	SER	0	-0.007	-0.009	38.525	0.002	0.002	0.000	0.000	0.000	0.000
184	A	204	LEU	0	-0.030	-0.010	41.306	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	205	ALA	0	-0.042	-0.028	43.610	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	206	ASP	-1	-0.845	-0.909	38.473	-0.017	-0.017	0.000	0.000	0.000	0.000
187	A	207	VAL	0	-0.092	-0.029	39.155	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	208	PRO	0	0.026	0.010	37.659	0.001	0.001	0.000	0.000	0.000	0.000
189	A	209	ASP	-1	-0.905	-0.955	40.780	-0.022	-0.022	0.000	0.000	0.000	0.000
190	A	210	HIS	0	-0.048	-0.031	37.820	0.002	0.002	0.000	0.000	0.000	0.000
191	A	211	CYS	0	0.001	0.044	40.141	0.000	0.000	0.000	0.000	0.000	0.000
192	A	212	THR	0	-0.029	-0.036	41.669	0.002	0.002	0.000	0.000	0.000	0.000
193	A	213	LEU	0	0.011	0.026	37.694	0.000	0.000	0.000	0.000	0.000	0.000
194	A	214	PHE	0	0.005	-0.001	39.375	0.002	0.002	0.000	0.000	0.000	0.000
195	A	215	ARG	1	0.899	0.926	44.139	0.021	0.021	0.000	0.000	0.000	0.000
196	A	216	ARG	1	0.940	0.967	44.000	0.019	0.019	0.000	0.000	0.000	0.000
197	A	217	GLU	-1	-0.848	-0.924	46.957	-0.011	-0.011	0.000	0.000	0.000	0.000
198	A	218	LYS	1	0.988	0.999	47.740	0.015	0.015	0.000	0.000	0.000	0.000
199	A	219	LEU	0	0.008	0.018	42.281	0.001	0.001	0.000	0.000	0.000	0.000
200	A	220	GLN	0	0.051	0.024	46.424	0.001	0.001	0.000	0.000	0.000	0.000
201	A	221	GLU	-1	-0.987	-0.980	48.804	-0.007	-0.007	0.000	0.000	0.000	0.000
202	A	222	GLU	-1	-0.806	-0.902	44.886	-0.007	-0.007	0.000	0.000	0.000	0.000
203	A	223	GLY	0	-0.017	-0.018	47.030	0.001	0.001	0.000	0.000	0.000	0.000
204	A	224	ASN	0	-0.025	-0.034	47.785	0.002	0.002	0.000	0.000	0.000	0.000
205	A	225	ASN	0	0.020	0.020	50.937	0.001	0.001	0.000	0.000	0.000	0.000
206	A	226	ILE	0	-0.010	-0.003	44.931	0.001	0.001	0.000	0.000	0.000	0.000
207	A	227	LEU	0	-0.014	-0.009	49.107	0.001	0.001	0.000	0.000	0.000	0.000
208	A	228	ASP	-1	-0.859	-0.925	50.729	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	229	ILE	0	0.015	0.005	50.432	0.001	0.001	0.000	0.000	0.000	0.000
210	A	230	LEU	0	-0.035	-0.011	46.755	0.001	0.001	0.000	0.000	0.000	0.000
211	A	231	LEU	0	-0.011	-0.016	51.140	0.001	0.001	0.000	0.000	0.000	0.000
212	A	232	GLN	0	-0.020	-0.003	54.378	0.000	0.000	0.000	0.000	0.000	0.000
213	A	233	PHE	0	-0.021	-0.037	49.989	0.001	0.001	0.000	0.000	0.000	0.000
214	A	234	HIS	0	-0.038	-0.042	52.986	0.000	0.000	0.000	0.000	0.000	0.000
215	A	235	GLY	0	0.031	0.026	54.508	0.001	0.001	0.000	0.000	0.000	0.000
216	A	236	THR	0	-0.085	-0.018	55.578	0.000	0.000	0.000	0.000	0.000	0.000
217	A	237	THR	0	0.009	-0.018	57.957	0.000	0.000	0.000	0.000	0.000	0.000
218	A	238	HIS	0	-0.055	-0.031	57.670	0.000	0.000	0.000	0.000	0.000	0.000
219	A	239	ILE	0	0.007	0.050	51.793	0.001	0.001	0.000	0.000	0.000	0.000
220	A	240	SER	0	-0.013	-0.040	49.903	0.000	0.000	0.000	0.000	0.000	0.000
221	A	241	SER	0	0.038	0.002	52.232	0.000	0.000	0.000	0.000	0.000	0.000
222	A	242	VAL	0	0.012	0.000	45.760	0.000	0.000	0.000	0.000	0.000	0.000
223	A	243	ASN	0	0.023	0.013	47.435	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	244	LEU	0	0.076	0.058	49.057	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	245	ILE	0	-0.023	0.003	47.003	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	246	ALA	0	-0.019	-0.012	44.926	0.000	0.000	0.000	0.000	0.000	0.000
227	A	247	CYS	0	0.028	0.028	46.449	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	248	THR	0	0.023	-0.002	48.801	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	249	SER	0	-0.068	-0.040	44.538	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	250	SER	0	0.013	-0.017	43.919	0.000	0.000	0.000	0.000	0.000	0.000
231	A	251	LEU	0	0.041	0.033	46.091	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	252	CYS	0	-0.047	-0.015	48.720	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	253	THR	0	-0.049	-0.025	42.781	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	254	ILE	0	0.030	0.016	46.068	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	255	ALA	0	0.002	0.007	47.245	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	256	LYS	1	0.893	0.950	47.103	-0.007	-0.007	0.000	0.000	0.000	0.000
237	A	257	MET	0	-0.028	-0.008	41.331	0.000	0.000	0.000	0.000	0.000	0.000
238	A	258	ARG	1	0.810	0.913	42.131	0.004	0.004	0.000	0.000	0.000	0.000
239	A	259	PRO	0	0.108	0.050	48.550	0.000	0.000	0.000	0.000	0.000	0.000
240	A	260	ILE	0	-0.018	0.011	51.080	0.000	0.000	0.000	0.000	0.000	0.000
241	A	261	PHE	0	0.010	-0.001	48.639	0.000	0.000	0.000	0.000	0.000	0.000
242	A	262	MET	0	-0.043	-0.033	53.526	0.001	0.001	0.000	0.000	0.000	0.000
243	A	263	GLY	0	-0.032	-0.012	54.816	0.001	0.001	0.000	0.000	0.000	0.000
244	A	264	ALA	0	0.092	0.038	55.649	0.000	0.000	0.000	0.000	0.000	0.000
245	A	265	VAL	0	-0.022	-0.005	52.070	0.001	0.001	0.000	0.000	0.000	0.000
246	A	266	VAL	0	-0.070	-0.040	55.401	0.001	0.001	0.000	0.000	0.000	0.000
247	A	267	GLU	-1	-0.971	-0.986	58.189	0.001	0.001	0.000	0.000	0.000	0.000
248	A	268	ALA	0	0.007	0.009	56.528	0.000	0.000	0.000	0.000	0.000	0.000
249	A	269	PHE	0	-0.119	-0.069	52.551	0.001	0.001	0.000	0.000	0.000	0.000
250	A	270	LYS	0	-0.016	0.017	58.568	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:21:ACE )