FMO DATABASE

FMODB ID: Z6JRN

Calculation Name: 3TQS-A-Xray372

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: 3TQS

Chain ID: A

ChEMBL ID:
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UniProt ID: Q83AC2

Base Structure: X-ray

Registration Date: 2023-09-20

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	247
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3248786.202833
FMO2-HF: Nuclear repulsion	3150316.250897
FMO2-HF: Total energy	-98469.951936
FMO2-MP2: Total energy	-98760.947659

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:12:DGN)

Summations of interaction energy for fragment #1(A:12:DGN)

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.
-21.779	-12.18	4.404	-4.666	-9.337	0.012

Interaction energy analysis for fragmet #1(A:12:DGN)

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 : -0.004

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	14	PHE	0	0.007	0.008	2.999	-1.576	2.214	1.828	-1.698	-3.920	-0.002
4	A	15	LEU	0	-0.015	0.003	4.290	-0.716	-0.647	-0.001	-0.011	-0.057	0.000
5	A	16	HIS	0	0.018	0.012	7.377	0.371	0.371	0.000	0.000	0.000	0.000
6	A	17	ASP	-1	-0.867	-0.927	10.515	0.277	0.277	0.000	0.000	0.000	0.000
7	A	18	SER	0	0.084	0.028	13.418	-0.014	-0.014	0.000	0.000	0.000	0.000
8	A	19	PHE	0	-0.047	-0.013	15.710	-0.047	-0.047	0.000	0.000	0.000	0.000
9	A	20	VAL	0	-0.026	-0.013	12.167	-0.043	-0.043	0.000	0.000	0.000	0.000
10	A	21	LEU	0	0.003	0.004	10.093	-0.050	-0.050	0.000	0.000	0.000	0.000
11	A	22	GLN	0	0.088	0.042	13.822	-0.026	-0.026	0.000	0.000	0.000	0.000
12	A	23	LYS	1	0.898	0.943	16.876	-0.199	-0.199	0.000	0.000	0.000	0.000
13	A	24	ILE	0	-0.011	-0.010	11.300	-0.037	-0.037	0.000	0.000	0.000	0.000
14	A	25	VAL	0	0.031	0.026	15.532	-0.044	-0.044	0.000	0.000	0.000	0.000
15	A	26	SER	0	-0.036	-0.026	17.457	-0.027	-0.027	0.000	0.000	0.000	0.000
16	A	27	ALA	0	-0.076	-0.028	17.610	-0.017	-0.017	0.000	0.000	0.000	0.000
17	A	28	ILE	0	-0.010	0.000	14.221	-0.018	-0.018	0.000	0.000	0.000	0.000
18	A	29	HIS	0	0.000	0.009	18.829	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	30	PRO	0	-0.023	0.002	18.938	-0.016	-0.016	0.000	0.000	0.000	0.000
20	A	31	GLN	0	0.044	0.017	21.119	0.029	0.029	0.000	0.000	0.000	0.000
21	A	32	LYS	1	0.922	0.965	23.708	-0.064	-0.064	0.000	0.000	0.000	0.000
22	A	33	THR	0	-0.027	-0.011	25.612	0.001	0.001	0.000	0.000	0.000	0.000
23	A	34	ASP	-1	-0.827	-0.903	21.557	-0.083	-0.083	0.000	0.000	0.000	0.000
24	A	35	THR	0	0.010	0.002	19.413	0.012	0.012	0.000	0.000	0.000	0.000
25	A	36	LEU	0	0.012	-0.003	15.657	-0.020	-0.020	0.000	0.000	0.000	0.000
26	A	37	VAL	0	0.007	0.007	12.585	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	38	GLU	-1	-0.809	-0.898	8.667	0.245	0.245	0.000	0.000	0.000	0.000
28	A	39	ILE	0	-0.026	-0.022	6.728	-0.149	-0.149	0.000	0.000	0.000	0.000
29	A	40	GLY	0	-0.006	0.007	3.772	-0.411	-0.222	0.007	-0.088	-0.108	0.000
30	A	41	PRO	0	0.027	0.022	4.517	0.957	1.116	-0.001	-0.012	-0.146	0.000
31	A	42	GLY	0	0.025	0.016	2.656	-0.421	1.134	0.785	-0.992	-1.347	0.010
32	A	43	ARG	1	0.923	0.953	3.614	-4.128	-4.061	0.024	0.206	-0.297	0.001
33	A	44	GLY	0	0.061	0.015	6.725	-0.873	-0.873	0.000	0.000	0.000	0.000
34	A	45	ALA	0	-0.102	-0.039	8.200	-0.316	-0.316	0.000	0.000	0.000	0.000
35	A	46	LEU	0	0.050	0.015	9.623	-0.201	-0.201	0.000	0.000	0.000	0.000
36	A	47	THR	0	0.016	-0.022	10.261	-0.010	-0.010	0.000	0.000	0.000	0.000
37	A	48	ASP	-1	-0.801	-0.881	12.319	0.686	0.686	0.000	0.000	0.000	0.000
38	A	49	TYR	0	-0.064	-0.022	14.304	-0.042	-0.042	0.000	0.000	0.000	0.000
39	A	50	LEU	0	0.044	0.010	13.082	-0.054	-0.054	0.000	0.000	0.000	0.000
40	A	51	LEU	0	-0.015	0.017	15.443	-0.049	-0.049	0.000	0.000	0.000	0.000
41	A	52	THR	0	-0.024	0.004	18.067	-0.027	-0.027	0.000	0.000	0.000	0.000
42	A	53	GLU	-1	-0.954	-0.991	20.317	0.096	0.096	0.000	0.000	0.000	0.000
43	A	54	CYS	0	-0.103	-0.043	19.092	-0.028	-0.028	0.000	0.000	0.000	0.000
44	A	55	ASP	-1	-0.921	-0.957	21.901	-0.032	-0.032	0.000	0.000	0.000	0.000
45	A	56	ASN	0	-0.031	-0.024	19.801	0.018	0.018	0.000	0.000	0.000	0.000
46	A	57	LEU	0	-0.007	0.003	13.416	-0.016	-0.016	0.000	0.000	0.000	0.000
47	A	58	ALA	0	-0.006	0.000	14.461	0.026	0.026	0.000	0.000	0.000	0.000
48	A	59	LEU	0	-0.016	-0.012	9.063	-0.053	-0.053	0.000	0.000	0.000	0.000
49	A	60	VAL	0	0.003	0.002	9.260	0.022	0.022	0.000	0.000	0.000	0.000
50	A	61	GLU	-1	-0.857	-0.953	3.117	-11.572	-10.019	0.067	-0.833	-0.787	-0.008
51	A	62	ILE	0	0.009	0.008	5.944	0.754	0.754	0.000	0.000	0.000	0.000
52	A	63	ASP	-1	-0.874	-0.931	4.859	0.028	0.028	0.000	0.000	0.000	0.000
53	A	64	ARG	1	0.966	0.973	6.674	0.555	0.555	0.000	0.000	0.000	0.000
54	A	65	ASP	-1	-0.909	-0.950	8.546	0.242	0.242	0.000	0.000	0.000	0.000
55	A	66	LEU	0	-0.046	-0.036	2.413	-1.364	-0.045	1.679	-1.059	-1.940	0.011
56	A	67	VAL	0	0.022	0.019	6.595	0.255	0.255	0.000	0.000	0.000	0.000
57	A	68	ALA	0	-0.027	-0.009	8.897	0.128	0.128	0.000	0.000	0.000	0.000
58	A	69	PHE	0	-0.065	-0.036	8.726	0.055	0.055	0.000	0.000	0.000	0.000
59	A	70	LEU	0	0.018	0.004	6.482	-0.054	-0.054	0.000	0.000	0.000	0.000
60	A	71	GLN	0	0.038	0.020	10.700	-0.083	-0.083	0.000	0.000	0.000	0.000
61	A	72	LYS	1	0.871	0.922	13.887	-0.339	-0.339	0.000	0.000	0.000	0.000
62	A	73	LYS	1	0.749	0.882	10.979	-1.132	-1.132	0.000	0.000	0.000	0.000
63	A	74	TYR	0	0.014	-0.029	10.934	0.052	0.052	0.000	0.000	0.000	0.000
64	A	75	ASN	0	-0.044	-0.006	15.986	-0.063	-0.063	0.000	0.000	0.000	0.000
65	A	76	GLN	0	0.005	0.006	18.497	-0.046	-0.046	0.000	0.000	0.000	0.000
66	A	77	GLN	0	-0.078	-0.036	17.847	0.017	0.017	0.000	0.000	0.000	0.000
67	A	78	LYS	1	0.948	0.953	19.510	-0.064	-0.064	0.000	0.000	0.000	0.000
68	A	79	ASN	0	0.003	0.012	19.769	0.005	0.005	0.000	0.000	0.000	0.000
69	A	80	ILE	0	0.022	0.026	14.097	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	81	THR	0	-0.018	-0.005	15.647	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	82	ILE	0	-0.012	-0.008	10.482	-0.040	-0.040	0.000	0.000	0.000	0.000
72	A	83	TYR	0	0.005	0.003	11.703	0.051	0.051	0.000	0.000	0.000	0.000
73	A	84	GLN	0	0.006	0.002	9.968	-0.083	-0.083	0.000	0.000	0.000	0.000
74	A	85	ASN	0	-0.026	-0.030	10.190	0.198	0.198	0.000	0.000	0.000	0.000
75	A	86	ASP	-1	-0.774	-0.887	9.824	-1.637	-1.637	0.000	0.000	0.000	0.000
76	A	87	ALA	0	0.031	0.006	9.032	0.213	0.213	0.000	0.000	0.000	0.000
77	A	88	LEU	0	-0.068	-0.035	10.813	0.200	0.200	0.000	0.000	0.000	0.000
78	A	89	GLN	0	-0.086	-0.054	12.958	0.229	0.229	0.000	0.000	0.000	0.000
79	A	90	PHE	0	-0.052	-0.001	13.355	0.068	0.068	0.000	0.000	0.000	0.000
80	A	91	ASP	-1	-0.800	-0.861	15.403	-0.333	-0.333	0.000	0.000	0.000	0.000
81	A	92	PHE	0	0.003	-0.024	12.946	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	93	SER	0	-0.029	-0.037	18.462	0.046	0.046	0.000	0.000	0.000	0.000
83	A	94	SER	0	-0.102	-0.050	19.069	0.036	0.036	0.000	0.000	0.000	0.000
84	A	95	VAL	0	-0.027	-0.007	17.232	0.017	0.017	0.000	0.000	0.000	0.000
85	A	96	LYS	1	0.939	0.959	20.473	0.187	0.187	0.000	0.000	0.000	0.000
86	A	97	THR	0	0.004	0.007	23.019	0.023	0.023	0.000	0.000	0.000	0.000
87	A	98	ASP	-1	-0.906	-0.952	25.359	-0.111	-0.111	0.000	0.000	0.000	0.000
88	A	99	LYS	1	0.866	0.938	25.947	0.106	0.106	0.000	0.000	0.000	0.000
89	A	100	PRO	0	-0.002	-0.005	23.842	-0.010	-0.010	0.000	0.000	0.000	0.000
90	A	101	LEU	0	0.029	0.018	18.244	0.011	0.011	0.000	0.000	0.000	0.000
91	A	102	ARG	1	0.788	0.884	18.620	0.094	0.094	0.000	0.000	0.000	0.000
92	A	103	VAL	0	-0.018	-0.002	13.054	-0.025	-0.025	0.000	0.000	0.000	0.000
93	A	104	VAL	0	0.026	0.000	11.402	0.063	0.063	0.000	0.000	0.000	0.000
94	A	105	GLY	0	0.073	0.021	8.268	-0.166	-0.166	0.000	0.000	0.000	0.000
95	A	106	ASN	0	-0.079	-0.021	4.041	0.132	0.416	0.004	-0.057	-0.231	0.000
96	A	107	LEU	0	0.016	0.012	4.177	-1.885	-1.659	-0.001	-0.039	-0.187	0.000
97	A	108	PRO	0	0.034	0.021	3.442	0.727	1.036	0.014	-0.059	-0.264	0.000
98	A	109	TYR	0	0.050	0.020	5.715	-0.417	-0.417	0.000	0.000	0.000	0.000
99	A	110	ASN	0	-0.058	-0.039	8.226	-0.165	-0.165	0.000	0.000	0.000	0.000
100	A	111	ILE	0	0.077	0.043	7.455	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	112	SER	0	0.006	-0.013	9.425	-0.035	-0.035	0.000	0.000	0.000	0.000
102	A	113	THR	0	-0.042	-0.021	11.509	0.024	0.024	0.000	0.000	0.000	0.000
103	A	114	PRO	0	-0.020	-0.002	12.757	0.028	0.028	0.000	0.000	0.000	0.000
104	A	115	LEU	0	0.073	0.033	9.263	0.004	0.004	0.000	0.000	0.000	0.000
105	A	116	LEU	0	0.009	0.005	12.976	0.067	0.067	0.000	0.000	0.000	0.000
106	A	117	PHE	0	-0.049	-0.039	15.567	0.067	0.067	0.000	0.000	0.000	0.000
107	A	118	HIS	0	0.002	0.014	14.639	0.081	0.081	0.000	0.000	0.000	0.000
108	A	119	LEU	0	0.036	0.027	13.365	0.039	0.039	0.000	0.000	0.000	0.000
109	A	120	PHE	0	-0.014	-0.020	17.421	0.053	0.053	0.000	0.000	0.000	0.000
110	A	121	SER	0	-0.097	-0.054	19.989	0.039	0.039	0.000	0.000	0.000	0.000
111	A	122	GLN	0	0.027	0.010	18.828	0.024	0.024	0.000	0.000	0.000	0.000
112	A	123	ILE	0	0.043	0.023	21.650	0.004	0.004	0.000	0.000	0.000	0.000
113	A	124	HIS	0	-0.004	0.002	22.656	0.015	0.015	0.000	0.000	0.000	0.000
114	A	125	CYS	0	-0.047	-0.019	21.048	0.019	0.019	0.000	0.000	0.000	0.000
115	A	126	ILE	0	-0.057	-0.017	17.931	-0.011	-0.011	0.000	0.000	0.000	0.000
116	A	127	GLU	-1	-0.932	-0.964	21.294	-0.110	-0.110	0.000	0.000	0.000	0.000
117	A	128	ASP	-1	-0.817	-0.916	19.942	-0.149	-0.149	0.000	0.000	0.000	0.000
118	A	129	MET	0	-0.024	0.001	15.302	-0.058	-0.058	0.000	0.000	0.000	0.000
119	A	130	HIS	0	0.010	0.018	14.665	0.088	0.088	0.000	0.000	0.000	0.000
120	A	131	PHE	0	0.015	0.016	9.801	-0.057	-0.057	0.000	0.000	0.000	0.000
121	A	132	MET	0	-0.037	-0.004	7.693	0.156	0.156	0.000	0.000	0.000	0.000
122	A	133	LEU	0	0.022	0.008	8.234	-0.200	-0.200	0.000	0.000	0.000	0.000
123	A	134	GLN	0	0.062	0.012	7.913	0.015	0.015	0.000	0.000	0.000	0.000
124	A	135	LYS	1	0.920	0.953	10.783	-0.150	-0.150	0.000	0.000	0.000	0.000
125	A	136	GLU	-1	-0.928	-0.966	14.370	0.002	0.002	0.000	0.000	0.000	0.000
126	A	137	VAL	0	-0.018	-0.010	11.912	-0.025	-0.025	0.000	0.000	0.000	0.000
127	A	138	VAL	0	0.039	0.023	14.009	-0.030	-0.030	0.000	0.000	0.000	0.000
128	A	139	ARG	1	0.932	0.975	16.466	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	140	ARG	1	0.981	0.997	15.846	0.107	0.107	0.000	0.000	0.000	0.000
130	A	141	ILE	0	-0.043	-0.002	16.656	-0.010	-0.010	0.000	0.000	0.000	0.000
131	A	142	THR	0	-0.049	-0.038	19.828	0.004	0.004	0.000	0.000	0.000	0.000
132	A	143	ALA	0	-0.026	0.021	22.401	0.012	0.012	0.000	0.000	0.000	0.000
133	A	144	GLU	-1	-0.851	-0.926	24.391	-0.051	-0.051	0.000	0.000	0.000	0.000
134	A	145	VAL	0	0.026	-0.010	28.157	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	146	GLY	0	0.053	0.033	30.323	0.006	0.006	0.000	0.000	0.000	0.000
136	A	147	SER	0	-0.069	-0.017	26.647	0.006	0.006	0.000	0.000	0.000	0.000
137	A	148	HIS	0	-0.028	-0.037	23.895	-0.013	-0.013	0.000	0.000	0.000	0.000
138	A	149	ASP	-1	-0.881	-0.942	21.859	-0.022	-0.022	0.000	0.000	0.000	0.000
139	A	150	TYR	0	-0.067	-0.017	22.812	-0.019	-0.019	0.000	0.000	0.000	0.000
140	A	151	GLY	0	0.018	-0.018	24.211	0.007	0.007	0.000	0.000	0.000	0.000
141	A	152	ARG	1	0.982	0.993	21.946	0.226	0.226	0.000	0.000	0.000	0.000
142	A	153	LEU	0	-0.040	-0.013	16.764	-0.011	-0.011	0.000	0.000	0.000	0.000
143	A	154	SER	0	0.042	0.012	20.991	-0.012	-0.012	0.000	0.000	0.000	0.000
144	A	155	VAL	0	0.001	0.007	23.035	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	156	MET	0	-0.051	-0.015	22.507	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	157	ALA	0	0.048	0.010	20.141	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	158	GLN	0	-0.056	-0.030	21.998	0.006	0.006	0.000	0.000	0.000	0.000
148	A	159	TYR	0	-0.002	0.024	25.083	0.017	0.017	0.000	0.000	0.000	0.000
149	A	160	PHE	0	0.005	-0.004	23.082	0.006	0.006	0.000	0.000	0.000	0.000
150	A	161	CYS	0	-0.067	-0.019	21.612	-0.009	-0.009	0.000	0.000	0.000	0.000
151	A	162	ASP	-1	-0.858	-0.911	23.871	-0.098	-0.098	0.000	0.000	0.000	0.000
152	A	163	ASN	0	-0.044	-0.047	20.394	-0.029	-0.029	0.000	0.000	0.000	0.000
153	A	164	THR	0	-0.008	-0.012	20.622	0.019	0.019	0.000	0.000	0.000	0.000
154	A	165	TYR	0	0.001	0.017	18.070	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	166	LEU	0	-0.029	-0.007	17.603	0.012	0.012	0.000	0.000	0.000	0.000
156	A	167	PHE	0	-0.010	-0.019	15.073	0.018	0.018	0.000	0.000	0.000	0.000
157	A	168	THR	0	0.016	0.005	16.087	-0.015	-0.015	0.000	0.000	0.000	0.000
158	A	169	VAL	0	-0.014	-0.007	11.500	0.009	0.009	0.000	0.000	0.000	0.000
159	A	170	SER	0	0.037	0.010	13.437	0.003	0.003	0.000	0.000	0.000	0.000
160	A	171	PRO	0	0.028	0.005	11.371	0.027	0.027	0.000	0.000	0.000	0.000
161	A	172	GLN	0	0.028	-0.013	11.351	0.021	0.021	0.000	0.000	0.000	0.000
162	A	173	ALA	0	0.017	0.028	11.223	0.023	0.023	0.000	0.000	0.000	0.000
163	A	174	PHE	0	-0.008	-0.014	5.793	0.122	0.122	0.000	0.000	0.000	0.000
164	A	175	THR	0	-0.037	0.003	7.131	-0.159	-0.159	0.000	0.000	0.000	0.000
165	A	176	PRO	0	0.034	-0.007	4.716	0.298	0.377	-0.001	-0.024	-0.053	0.000
166	A	177	PRO	0	0.042	0.015	6.939	-0.060	-0.060	0.000	0.000	0.000	0.000
167	A	178	PRO	0	-0.005	0.016	7.434	0.008	0.008	0.000	0.000	0.000	0.000
168	A	179	ARG	1	0.942	0.952	8.592	-0.398	-0.398	0.000	0.000	0.000	0.000
169	A	180	VAL	0	-0.005	0.004	10.941	-0.065	-0.065	0.000	0.000	0.000	0.000
170	A	181	GLU	-1	-0.892	-0.947	11.815	0.172	0.172	0.000	0.000	0.000	0.000
171	A	182	SER	0	-0.024	-0.010	9.676	0.038	0.038	0.000	0.000	0.000	0.000
172	A	183	ALA	0	-0.019	-0.022	11.819	0.005	0.005	0.000	0.000	0.000	0.000
173	A	184	ILE	0	0.051	0.038	11.695	-0.047	-0.047	0.000	0.000	0.000	0.000
174	A	185	ILE	0	-0.053	-0.024	13.829	0.033	0.033	0.000	0.000	0.000	0.000
175	A	186	ARG	1	0.913	0.949	15.465	0.035	0.035	0.000	0.000	0.000	0.000
176	A	187	LEU	0	-0.019	-0.020	15.849	0.007	0.007	0.000	0.000	0.000	0.000
177	A	188	ILE	0	0.038	0.013	19.529	-0.016	-0.016	0.000	0.000	0.000	0.000
178	A	189	PRO	0	0.022	0.013	21.526	0.010	0.010	0.000	0.000	0.000	0.000
179	A	190	ARG	1	0.874	0.957	24.370	0.138	0.138	0.000	0.000	0.000	0.000
180	A	191	HIS	0	0.034	0.004	27.563	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	192	ASN	0	-0.042	-0.034	31.115	0.004	0.004	0.000	0.000	0.000	0.000
182	A	193	PHE	0	-0.006	0.028	29.968	0.008	0.008	0.000	0.000	0.000	0.000
183	A	194	THR	0	-0.039	-0.006	34.716	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	195	PRO	0	0.032	0.005	36.523	0.003	0.003	0.000	0.000	0.000	0.000
185	A	196	VAL	0	0.038	0.012	33.091	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	197	ALA	0	-0.008	-0.007	31.746	0.006	0.006	0.000	0.000	0.000	0.000
187	A	198	LYS	1	0.930	0.963	33.318	0.098	0.098	0.000	0.000	0.000	0.000
188	A	199	ASN	0	0.012	0.005	32.547	-0.012	-0.012	0.000	0.000	0.000	0.000
189	A	200	LEU	0	0.069	0.022	27.223	0.003	0.003	0.000	0.000	0.000	0.000
190	A	201	ASP	-1	-0.840	-0.911	27.866	-0.219	-0.219	0.000	0.000	0.000	0.000
191	A	202	GLN	0	-0.054	-0.021	29.559	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	203	LEU	0	0.011	0.008	28.687	0.006	0.006	0.000	0.000	0.000	0.000
193	A	204	SER	0	0.000	-0.015	25.926	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	205	HIS	0	-0.019	-0.005	27.633	-0.007	-0.007	0.000	0.000	0.000	0.000
195	A	206	VAL	0	0.040	0.020	29.961	0.007	0.007	0.000	0.000	0.000	0.000
196	A	207	VAL	0	0.013	0.009	26.463	0.008	0.008	0.000	0.000	0.000	0.000
197	A	208	LYS	1	0.923	0.953	24.703	0.188	0.188	0.000	0.000	0.000	0.000
198	A	209	GLU	-1	-0.957	-0.976	27.369	-0.119	-0.119	0.000	0.000	0.000	0.000
199	A	210	ALA	0	-0.030	-0.009	30.577	0.009	0.009	0.000	0.000	0.000	0.000
200	A	211	PHE	0	-0.050	-0.034	26.406	0.010	0.010	0.000	0.000	0.000	0.000
201	A	212	SER	0	-0.055	-0.011	27.231	0.000	0.000	0.000	0.000	0.000	0.000
202	A	213	TYR	0	-0.032	-0.028	28.267	0.005	0.005	0.000	0.000	0.000	0.000
203	A	214	ARG	1	0.917	0.955	26.256	0.068	0.068	0.000	0.000	0.000	0.000
204	A	215	ARG	1	0.939	0.959	30.011	0.050	0.050	0.000	0.000	0.000	0.000
205	A	216	LYS	1	0.897	0.973	33.292	0.083	0.083	0.000	0.000	0.000	0.000
206	A	217	THR	0	0.047	0.034	35.119	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	218	VAL	0	0.084	0.026	35.061	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	219	GLY	0	0.032	0.022	36.708	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	220	ASN	0	-0.068	-0.041	38.767	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	221	ALA	0	-0.098	-0.053	33.838	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	222	LEU	0	0.059	0.025	33.714	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	223	LYS	1	0.952	1.007	37.278	0.064	0.064	0.000	0.000	0.000	0.000
213	A	224	LYS	1	0.895	0.935	35.902	0.102	0.102	0.000	0.000	0.000	0.000
214	A	225	LEU	0	-0.031	-0.011	35.053	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	226	ILE	0	0.042	0.035	39.230	0.001	0.001	0.000	0.000	0.000	0.000
216	A	227	ASN	0	-0.009	-0.006	41.788	0.004	0.004	0.000	0.000	0.000	0.000
217	A	228	PRO	0	0.010	-0.020	45.204	0.000	0.000	0.000	0.000	0.000	0.000
218	A	229	SER	0	0.004	-0.002	46.808	0.000	0.000	0.000	0.000	0.000	0.000
219	A	230	GLN	0	0.088	0.034	44.334	0.000	0.000	0.000	0.000	0.000	0.000
220	A	231	TRP	0	0.002	0.008	38.058	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	232	PRO	0	0.011	-0.008	44.439	0.000	0.000	0.000	0.000	0.000	0.000
222	A	233	LEU	0	-0.007	0.008	46.043	0.001	0.001	0.000	0.000	0.000	0.000
223	A	234	LEU	0	-0.026	-0.002	40.499	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	235	GLU	-1	-0.958	-0.970	42.279	-0.051	-0.051	0.000	0.000	0.000	0.000
225	A	236	ILE	0	0.000	0.015	38.012	0.000	0.000	0.000	0.000	0.000	0.000
226	A	237	ASN	0	0.045	0.013	41.401	0.000	0.000	0.000	0.000	0.000	0.000
227	A	238	PRO	0	0.015	0.008	40.560	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	239	GLN	0	-0.015	-0.036	40.594	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	240	LEU	0	0.022	0.035	37.320	0.002	0.002	0.000	0.000	0.000	0.000
230	A	241	ARG	1	0.965	0.981	33.512	0.039	0.039	0.000	0.000	0.000	0.000
231	A	242	PRO	0	0.054	0.030	30.988	0.001	0.001	0.000	0.000	0.000	0.000
232	A	243	GLN	0	-0.090	-0.053	29.466	-0.006	-0.006	0.000	0.000	0.000	0.000
233	A	244	GLU	-1	-0.898	-0.957	30.749	-0.042	-0.042	0.000	0.000	0.000	0.000
234	A	245	LEU	0	-0.049	-0.001	33.154	0.002	0.002	0.000	0.000	0.000	0.000
235	A	246	THR	0	0.078	0.039	32.012	-0.006	-0.006	0.000	0.000	0.000	0.000
236	A	247	VAL	0	0.053	0.010	28.373	-0.004	-0.004	0.000	0.000	0.000	0.000
237	A	248	GLU	-1	-0.898	-0.957	31.257	-0.079	-0.079	0.000	0.000	0.000	0.000
238	A	249	ASP	-1	-0.829	-0.911	34.565	-0.068	-0.068	0.000	0.000	0.000	0.000
239	A	250	PHE	0	-0.021	-0.031	30.933	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	251	VAL	0	-0.027	-0.004	32.210	-0.005	-0.005	0.000	0.000	0.000	0.000
241	A	252	LYS	1	0.916	0.955	34.360	0.066	0.066	0.000	0.000	0.000	0.000
242	A	253	ILE	0	-0.058	-0.021	35.622	0.001	0.001	0.000	0.000	0.000	0.000
243	A	254	SER	0	-0.005	-0.012	32.930	0.001	0.001	0.000	0.000	0.000	0.000
244	A	255	ASN	0	-0.010	-0.034	35.749	-0.006	-0.006	0.000	0.000	0.000	0.000
245	A	256	ILE	0	-0.053	-0.003	38.424	0.002	0.002	0.000	0.000	0.000	0.000
246	A	257	LEU	0	-0.020	-0.009	36.809	0.003	0.003	0.000	0.000	0.000	0.000
247	A	258	ASN	0	-0.034	0.000	36.192	-0.004	-0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:12:DGN)