FMO DATABASE

FMODB ID: QYR7Y

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	OptAll
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	-3255321.628312
FMO2-HF: Nuclear repulsion	3156850.317337
FMO2-HF: Total energy	-98471.310974
FMO2-MP2: Total energy	-98762.269514

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.
-33.093	-26.378	12.17	-5.499	-13.388	-0.033

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 : -0.013 / q_NPA : -0.021

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	0.033	0.025	3.138	-2.418	1.051	0.612	-1.368	-2.713	-0.001
4	A	15	LEU	0	-0.022	-0.003	4.430	-0.704	-0.606	-0.001	-0.008	-0.089	0.000
5	A	16	HIS	0	0.010	0.005	6.950	0.338	0.338	0.000	0.000	0.000	0.000
6	A	17	ASP	-1	-0.849	-0.911	10.267	0.242	0.242	0.000	0.000	0.000	0.000
7	A	18	SER	0	0.090	0.040	13.169	-0.040	-0.040	0.000	0.000	0.000	0.000
8	A	19	PHE	0	-0.017	-0.012	15.371	-0.068	-0.068	0.000	0.000	0.000	0.000
9	A	20	VAL	0	-0.059	-0.026	11.993	-0.061	-0.061	0.000	0.000	0.000	0.000
10	A	21	LEU	0	0.006	0.006	9.566	-0.089	-0.089	0.000	0.000	0.000	0.000
11	A	22	GLN	0	0.059	0.031	13.343	-0.057	-0.057	0.000	0.000	0.000	0.000
12	A	23	LYS	1	0.888	0.952	16.587	-0.146	-0.146	0.000	0.000	0.000	0.000
13	A	24	ILE	0	0.004	0.003	10.596	-0.030	-0.030	0.000	0.000	0.000	0.000
14	A	25	VAL	0	0.026	0.017	14.860	-0.053	-0.053	0.000	0.000	0.000	0.000
15	A	26	SER	0	-0.035	-0.047	16.808	-0.017	-0.017	0.000	0.000	0.000	0.000
16	A	27	ALA	0	-0.068	-0.024	16.981	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	28	ILE	0	-0.005	-0.001	13.543	-0.018	-0.018	0.000	0.000	0.000	0.000
18	A	29	HIS	0	-0.030	0.003	18.122	0.003	0.003	0.000	0.000	0.000	0.000
19	A	30	PRO	0	-0.029	0.006	18.182	-0.019	-0.019	0.000	0.000	0.000	0.000
20	A	31	GLN	0	0.051	0.027	20.394	0.059	0.059	0.000	0.000	0.000	0.000
21	A	32	LYS	1	0.848	0.913	22.977	0.055	0.055	0.000	0.000	0.000	0.000
22	A	33	THR	0	-0.033	-0.030	24.658	0.010	0.010	0.000	0.000	0.000	0.000
23	A	34	ASP	-1	-0.815	-0.880	21.154	-0.269	-0.269	0.000	0.000	0.000	0.000
24	A	35	THR	0	-0.003	0.003	18.848	0.006	0.006	0.000	0.000	0.000	0.000
25	A	36	LEU	0	-0.005	-0.012	15.141	-0.024	-0.024	0.000	0.000	0.000	0.000
26	A	37	VAL	0	-0.006	-0.002	11.655	-0.025	-0.025	0.000	0.000	0.000	0.000
27	A	38	GLU	-1	-0.805	-0.891	8.031	-0.546	-0.546	0.000	0.000	0.000	0.000
28	A	39	ILE	0	-0.018	-0.017	6.084	-0.253	-0.253	0.000	0.000	0.000	0.000
29	A	40	GLY	0	-0.019	0.001	2.703	-1.041	-0.529	0.577	-0.500	-0.589	0.001
30	A	41	PRO	0	0.028	0.009	3.203	1.282	1.771	0.197	0.146	-0.833	-0.002
31	A	42	GLY	0	0.046	0.017	2.647	2.861	4.214	2.731	-1.757	-2.327	0.012
32	A	43	ARG	1	0.838	0.918	3.112	-3.189	-5.466	0.241	2.664	-0.628	0.005
33	A	44	GLY	0	0.066	0.025	6.266	-0.970	-0.970	0.000	0.000	0.000	0.000
34	A	45	ALA	0	-0.065	-0.032	7.580	-0.236	-0.236	0.000	0.000	0.000	0.000
35	A	46	LEU	0	0.036	0.017	9.067	-0.134	-0.134	0.000	0.000	0.000	0.000
36	A	47	THR	0	0.020	-0.020	9.781	0.027	0.027	0.000	0.000	0.000	0.000
37	A	48	ASP	-1	-0.802	-0.876	11.930	0.630	0.630	0.000	0.000	0.000	0.000
38	A	49	TYR	0	-0.060	-0.014	13.942	0.002	0.002	0.000	0.000	0.000	0.000
39	A	50	LEU	0	0.014	-0.003	12.688	-0.025	-0.025	0.000	0.000	0.000	0.000
40	A	51	LEU	0	0.004	0.008	14.916	-0.027	-0.027	0.000	0.000	0.000	0.000
41	A	52	THR	0	-0.036	-0.021	17.096	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	53	GLU	-1	-0.887	-0.932	19.650	-0.058	-0.058	0.000	0.000	0.000	0.000
43	A	54	CYS	0	-0.067	-0.021	18.003	-0.034	-0.034	0.000	0.000	0.000	0.000
44	A	55	ASP	-1	-0.823	-0.901	20.575	-0.246	-0.246	0.000	0.000	0.000	0.000
45	A	56	ASN	0	-0.045	-0.040	19.023	0.027	0.027	0.000	0.000	0.000	0.000
46	A	57	LEU	0	-0.016	-0.003	12.636	-0.032	-0.032	0.000	0.000	0.000	0.000
47	A	58	ALA	0	0.017	0.013	13.564	0.021	0.021	0.000	0.000	0.000	0.000
48	A	59	LEU	0	0.000	-0.007	8.369	-0.179	-0.179	0.000	0.000	0.000	0.000
49	A	60	VAL	0	0.005	-0.001	8.270	0.127	0.127	0.000	0.000	0.000	0.000
50	A	61	GLU	-1	-0.813	-0.927	1.952	-24.877	-24.890	6.348	-3.246	-3.089	-0.051
51	A	62	ILE	0	0.018	0.008	5.417	1.265	1.265	0.000	0.000	0.000	0.000
52	A	63	ASP	-1	-0.856	-0.925	5.161	0.572	0.572	0.000	0.000	0.000	0.000
53	A	64	ARG	1	0.914	0.936	6.943	0.200	0.200	0.000	0.000	0.000	0.000
54	A	65	ASP	-1	-0.845	-0.908	8.933	0.166	0.166	0.000	0.000	0.000	0.000
55	A	66	LEU	0	-0.025	-0.015	2.563	-0.794	0.508	0.926	-0.742	-1.486	0.007
56	A	67	VAL	0	0.036	0.025	6.687	0.031	0.031	0.000	0.000	0.000	0.000
57	A	68	ALA	0	-0.033	-0.014	8.665	0.155	0.155	0.000	0.000	0.000	0.000
58	A	69	PHE	0	-0.062	-0.033	8.349	0.049	0.049	0.000	0.000	0.000	0.000
59	A	70	LEU	0	0.020	0.005	5.901	-0.075	-0.075	0.000	0.000	0.000	0.000
60	A	71	GLN	0	0.042	0.022	10.329	-0.101	-0.101	0.000	0.000	0.000	0.000
61	A	72	LYS	1	0.891	0.937	13.424	-0.204	-0.204	0.000	0.000	0.000	0.000
62	A	73	LYS	1	0.698	0.851	10.382	-0.830	-0.830	0.000	0.000	0.000	0.000
63	A	74	TYR	0	0.052	-0.003	10.743	0.030	0.030	0.000	0.000	0.000	0.000
64	A	75	ASN	0	-0.073	-0.032	15.556	-0.057	-0.057	0.000	0.000	0.000	0.000
65	A	76	GLN	0	0.024	0.015	18.090	-0.038	-0.038	0.000	0.000	0.000	0.000
66	A	77	GLN	0	-0.080	-0.036	17.268	0.033	0.033	0.000	0.000	0.000	0.000
67	A	78	LYS	1	0.940	0.941	18.739	0.031	0.031	0.000	0.000	0.000	0.000
68	A	79	ASN	0	0.021	0.041	19.116	0.007	0.007	0.000	0.000	0.000	0.000
69	A	80	ILE	0	0.003	0.014	13.030	-0.044	-0.044	0.000	0.000	0.000	0.000
70	A	81	THR	0	-0.029	-0.013	14.594	0.035	0.035	0.000	0.000	0.000	0.000
71	A	82	ILE	0	-0.028	-0.014	9.671	-0.099	-0.099	0.000	0.000	0.000	0.000
72	A	83	TYR	0	0.022	0.019	10.944	0.139	0.139	0.000	0.000	0.000	0.000
73	A	84	GLN	0	-0.033	-0.018	9.386	-0.151	-0.151	0.000	0.000	0.000	0.000
74	A	85	ASN	0	-0.042	-0.037	9.819	0.325	0.325	0.000	0.000	0.000	0.000
75	A	86	ASP	-1	-0.780	-0.878	9.512	-1.966	-1.966	0.000	0.000	0.000	0.000
76	A	87	ALA	0	0.035	0.012	8.247	0.242	0.242	0.000	0.000	0.000	0.000
77	A	88	LEU	0	-0.077	-0.045	10.220	0.239	0.239	0.000	0.000	0.000	0.000
78	A	89	GLN	0	-0.082	-0.058	12.890	0.260	0.260	0.000	0.000	0.000	0.000
79	A	90	PHE	0	-0.041	0.002	12.733	0.074	0.074	0.000	0.000	0.000	0.000
80	A	91	ASP	-1	-0.780	-0.852	14.808	-0.527	-0.527	0.000	0.000	0.000	0.000
81	A	92	PHE	0	0.013	-0.010	12.144	-0.036	-0.036	0.000	0.000	0.000	0.000
82	A	93	SER	0	-0.057	-0.051	17.610	0.056	0.056	0.000	0.000	0.000	0.000
83	A	94	SER	0	-0.076	-0.048	18.311	0.045	0.045	0.000	0.000	0.000	0.000
84	A	95	VAL	0	-0.049	-0.015	16.133	0.031	0.031	0.000	0.000	0.000	0.000
85	A	96	LYS	1	0.939	0.955	19.510	0.351	0.351	0.000	0.000	0.000	0.000
86	A	97	THR	0	0.010	0.004	21.693	0.021	0.021	0.000	0.000	0.000	0.000
87	A	98	ASP	-1	-0.937	-0.960	24.510	-0.242	-0.242	0.000	0.000	0.000	0.000
88	A	99	LYS	1	0.802	0.886	24.371	0.298	0.298	0.000	0.000	0.000	0.000
89	A	100	PRO	0	-0.022	-0.009	22.827	-0.026	-0.026	0.000	0.000	0.000	0.000
90	A	101	LEU	0	0.021	0.017	17.415	0.004	0.004	0.000	0.000	0.000	0.000
91	A	102	ARG	1	0.752	0.830	17.905	0.326	0.326	0.000	0.000	0.000	0.000
92	A	103	VAL	0	-0.018	-0.006	12.424	-0.076	-0.076	0.000	0.000	0.000	0.000
93	A	104	VAL	0	0.029	0.003	10.773	0.079	0.079	0.000	0.000	0.000	0.000
94	A	105	GLY	0	0.068	0.019	7.591	-0.322	-0.322	0.000	0.000	0.000	0.000
95	A	106	ASN	0	-0.073	-0.031	2.612	0.860	1.571	0.494	-0.325	-0.880	-0.002
96	A	107	LEU	0	0.020	0.020	3.531	-3.210	-2.573	0.014	-0.261	-0.391	-0.002
97	A	108	PRO	0	0.014	0.007	3.271	0.721	1.155	0.031	-0.102	-0.363	0.000
98	A	109	TYR	0	0.026	0.017	5.743	-0.572	-0.572	0.000	0.000	0.000	0.000
99	A	110	ASN	0	-0.029	-0.031	8.306	0.015	0.015	0.000	0.000	0.000	0.000
100	A	111	ILE	0	0.039	0.023	6.779	-0.018	-0.018	0.000	0.000	0.000	0.000
101	A	112	SER	0	0.010	-0.002	9.072	-0.131	-0.131	0.000	0.000	0.000	0.000
102	A	113	THR	0	-0.022	-0.010	11.062	0.017	0.017	0.000	0.000	0.000	0.000
103	A	114	PRO	0	-0.014	-0.002	12.685	0.021	0.021	0.000	0.000	0.000	0.000
104	A	115	LEU	0	0.062	0.030	8.761	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	116	LEU	0	0.007	0.008	12.643	0.055	0.055	0.000	0.000	0.000	0.000
106	A	117	PHE	0	-0.045	-0.034	15.019	0.092	0.092	0.000	0.000	0.000	0.000
107	A	118	HIS	0	-0.006	0.009	14.010	0.127	0.127	0.000	0.000	0.000	0.000
108	A	119	LEU	0	0.029	0.024	12.450	0.041	0.041	0.000	0.000	0.000	0.000
109	A	120	PHE	0	-0.006	-0.022	16.661	0.069	0.069	0.000	0.000	0.000	0.000
110	A	121	SER	0	-0.090	-0.053	19.282	0.054	0.054	0.000	0.000	0.000	0.000
111	A	122	GLN	0	0.002	-0.004	17.296	0.043	0.043	0.000	0.000	0.000	0.000
112	A	123	ILE	0	0.033	0.021	20.824	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	124	HIS	0	0.007	0.007	21.792	0.019	0.019	0.000	0.000	0.000	0.000
114	A	125	CYS	0	-0.052	-0.020	20.417	0.041	0.041	0.000	0.000	0.000	0.000
115	A	126	ILE	0	-0.035	-0.005	17.129	-0.042	-0.042	0.000	0.000	0.000	0.000
116	A	127	GLU	-1	-0.844	-0.893	20.427	-0.256	-0.256	0.000	0.000	0.000	0.000
117	A	128	ASP	-1	-0.817	-0.910	19.149	-0.392	-0.392	0.000	0.000	0.000	0.000
118	A	129	MET	0	0.000	0.014	15.165	-0.102	-0.102	0.000	0.000	0.000	0.000
119	A	130	HIS	0	0.015	0.019	14.229	0.157	0.157	0.000	0.000	0.000	0.000
120	A	131	PHE	0	0.016	0.013	9.128	-0.108	-0.108	0.000	0.000	0.000	0.000
121	A	132	MET	0	-0.019	0.014	7.437	0.306	0.306	0.000	0.000	0.000	0.000
122	A	133	LEU	0	0.020	0.012	7.938	-0.316	-0.316	0.000	0.000	0.000	0.000
123	A	134	GLN	0	0.056	0.003	7.923	0.050	0.050	0.000	0.000	0.000	0.000
124	A	135	LYS	1	0.811	0.886	10.599	-0.207	-0.207	0.000	0.000	0.000	0.000
125	A	136	GLU	-1	-0.875	-0.940	14.341	0.013	0.013	0.000	0.000	0.000	0.000
126	A	137	VAL	0	-0.026	-0.015	11.543	-0.027	-0.027	0.000	0.000	0.000	0.000
127	A	138	VAL	0	0.043	0.022	13.685	-0.044	-0.044	0.000	0.000	0.000	0.000
128	A	139	ARG	1	0.851	0.933	16.160	0.024	0.024	0.000	0.000	0.000	0.000
129	A	140	ARG	1	0.960	0.984	15.596	0.091	0.091	0.000	0.000	0.000	0.000
130	A	141	ILE	0	-0.036	0.011	16.274	-0.011	-0.011	0.000	0.000	0.000	0.000
131	A	142	THR	0	-0.054	-0.056	19.512	0.010	0.010	0.000	0.000	0.000	0.000
132	A	143	ALA	0	-0.038	0.009	21.880	0.019	0.019	0.000	0.000	0.000	0.000
133	A	144	GLU	-1	-0.817	-0.905	24.110	-0.097	-0.097	0.000	0.000	0.000	0.000
134	A	145	VAL	0	0.018	0.015	27.919	0.004	0.004	0.000	0.000	0.000	0.000
135	A	146	GLY	0	0.016	0.015	30.302	0.009	0.009	0.000	0.000	0.000	0.000
136	A	147	SER	0	-0.100	-0.051	26.684	0.010	0.010	0.000	0.000	0.000	0.000
137	A	148	HIS	0	0.009	-0.013	23.146	-0.013	-0.013	0.000	0.000	0.000	0.000
138	A	149	ASP	-1	-0.834	-0.908	21.991	-0.024	-0.024	0.000	0.000	0.000	0.000
139	A	150	TYR	0	-0.063	-0.037	22.585	-0.024	-0.024	0.000	0.000	0.000	0.000
140	A	151	GLY	0	-0.001	-0.029	24.248	0.016	0.016	0.000	0.000	0.000	0.000
141	A	152	ARG	1	0.895	0.944	22.189	0.252	0.252	0.000	0.000	0.000	0.000
142	A	153	LEU	0	-0.037	-0.012	16.389	-0.016	-0.016	0.000	0.000	0.000	0.000
143	A	154	SER	0	0.062	0.019	20.685	-0.025	-0.025	0.000	0.000	0.000	0.000
144	A	155	VAL	0	-0.007	0.004	22.748	-0.013	-0.013	0.000	0.000	0.000	0.000
145	A	156	MET	0	-0.042	-0.014	22.127	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	157	ALA	0	0.045	0.011	19.671	-0.012	-0.012	0.000	0.000	0.000	0.000
147	A	158	GLN	0	-0.054	-0.030	21.503	0.002	0.002	0.000	0.000	0.000	0.000
148	A	159	TYR	0	-0.006	0.010	24.670	0.023	0.023	0.000	0.000	0.000	0.000
149	A	160	PHE	0	0.012	-0.002	22.614	0.007	0.007	0.000	0.000	0.000	0.000
150	A	161	CYS	0	-0.044	-0.007	20.991	-0.027	-0.027	0.000	0.000	0.000	0.000
151	A	162	ASP	-1	-0.810	-0.893	23.085	-0.184	-0.184	0.000	0.000	0.000	0.000
152	A	163	ASN	0	-0.050	-0.045	20.232	-0.054	-0.054	0.000	0.000	0.000	0.000
153	A	164	THR	0	-0.014	-0.023	20.048	0.031	0.031	0.000	0.000	0.000	0.000
154	A	165	TYR	0	-0.024	-0.011	18.134	-0.033	-0.033	0.000	0.000	0.000	0.000
155	A	166	LEU	0	-0.027	-0.008	17.366	0.016	0.016	0.000	0.000	0.000	0.000
156	A	167	PHE	0	0.002	-0.008	14.794	0.031	0.031	0.000	0.000	0.000	0.000
157	A	168	THR	0	-0.030	-0.006	15.849	-0.030	-0.030	0.000	0.000	0.000	0.000
158	A	169	VAL	0	0.017	0.015	11.129	0.009	0.009	0.000	0.000	0.000	0.000
159	A	170	SER	0	0.039	0.016	13.207	0.022	0.022	0.000	0.000	0.000	0.000
160	A	171	PRO	0	0.007	-0.008	11.454	0.007	0.007	0.000	0.000	0.000	0.000
161	A	172	GLN	0	0.065	0.009	11.428	0.071	0.071	0.000	0.000	0.000	0.000
162	A	173	ALA	0	0.012	0.027	11.316	0.017	0.017	0.000	0.000	0.000	0.000
163	A	174	PHE	0	-0.009	-0.014	5.747	0.087	0.087	0.000	0.000	0.000	0.000
164	A	175	THR	0	-0.012	0.005	7.447	-0.152	-0.152	0.000	0.000	0.000	0.000
165	A	176	PRO	0	0.031	-0.003	4.940	0.282	0.282	0.000	0.000	0.000	0.000
166	A	177	PRO	0	0.040	0.025	7.439	0.093	0.093	0.000	0.000	0.000	0.000
167	A	178	PRO	0	-0.022	0.007	7.603	0.107	0.107	0.000	0.000	0.000	0.000
168	A	179	ARG	1	0.934	0.946	9.222	-0.799	-0.799	0.000	0.000	0.000	0.000
169	A	180	VAL	0	-0.003	0.007	11.306	-0.112	-0.112	0.000	0.000	0.000	0.000
170	A	181	GLU	-1	-0.772	-0.879	11.674	0.235	0.235	0.000	0.000	0.000	0.000
171	A	182	SER	0	-0.030	-0.007	9.418	0.039	0.039	0.000	0.000	0.000	0.000
172	A	183	ALA	0	-0.033	-0.027	11.638	0.028	0.028	0.000	0.000	0.000	0.000
173	A	184	ILE	0	0.029	0.028	11.545	-0.084	-0.084	0.000	0.000	0.000	0.000
174	A	185	ILE	0	-0.039	-0.024	13.179	0.073	0.073	0.000	0.000	0.000	0.000
175	A	186	ARG	1	0.908	0.947	14.856	0.153	0.153	0.000	0.000	0.000	0.000
176	A	187	LEU	0	-0.010	-0.018	15.360	0.027	0.027	0.000	0.000	0.000	0.000
177	A	188	ILE	0	0.031	0.011	19.082	-0.039	-0.039	0.000	0.000	0.000	0.000
178	A	189	PRO	0	0.021	0.006	20.922	0.026	0.026	0.000	0.000	0.000	0.000
179	A	190	ARG	1	0.790	0.928	23.761	0.232	0.232	0.000	0.000	0.000	0.000
180	A	191	HIS	0	0.050	0.012	26.406	0.009	0.009	0.000	0.000	0.000	0.000
181	A	192	ASN	0	-0.051	-0.039	30.510	0.007	0.007	0.000	0.000	0.000	0.000
182	A	193	PHE	0	0.010	0.033	29.343	0.014	0.014	0.000	0.000	0.000	0.000
183	A	194	THR	0	-0.031	-0.020	34.057	0.000	0.000	0.000	0.000	0.000	0.000
184	A	195	PRO	0	0.029	0.019	35.882	0.004	0.004	0.000	0.000	0.000	0.000
185	A	196	VAL	0	0.026	0.012	32.106	-0.008	-0.008	0.000	0.000	0.000	0.000
186	A	197	ALA	0	-0.010	-0.004	31.145	0.011	0.011	0.000	0.000	0.000	0.000
187	A	198	LYS	1	0.941	0.964	32.625	0.138	0.138	0.000	0.000	0.000	0.000
188	A	199	ASN	0	0.007	-0.001	32.041	-0.015	-0.015	0.000	0.000	0.000	0.000
189	A	200	LEU	0	0.095	0.043	26.434	0.007	0.007	0.000	0.000	0.000	0.000
190	A	201	ASP	-1	-0.854	-0.904	27.549	-0.286	-0.286	0.000	0.000	0.000	0.000
191	A	202	GLN	0	-0.042	-0.032	28.948	0.003	0.003	0.000	0.000	0.000	0.000
192	A	203	LEU	0	0.017	0.012	28.062	0.011	0.011	0.000	0.000	0.000	0.000
193	A	204	SER	0	-0.008	-0.026	25.343	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	205	HIS	0	-0.021	-0.004	26.913	-0.009	-0.009	0.000	0.000	0.000	0.000
195	A	206	VAL	0	0.017	0.007	29.506	0.012	0.012	0.000	0.000	0.000	0.000
196	A	207	VAL	0	0.015	0.008	26.408	0.014	0.014	0.000	0.000	0.000	0.000
197	A	208	LYS	1	0.857	0.912	25.940	0.160	0.160	0.000	0.000	0.000	0.000
198	A	209	GLU	-1	-0.805	-0.866	27.378	-0.115	-0.115	0.000	0.000	0.000	0.000
199	A	210	ALA	0	-0.025	-0.006	30.173	0.014	0.014	0.000	0.000	0.000	0.000
200	A	211	PHE	0	-0.010	-0.007	26.097	0.014	0.014	0.000	0.000	0.000	0.000
201	A	212	SER	0	-0.058	-0.034	27.138	0.006	0.006	0.000	0.000	0.000	0.000
202	A	213	TYR	0	0.006	-0.013	28.161	0.010	0.010	0.000	0.000	0.000	0.000
203	A	214	ARG	1	0.880	0.936	25.172	0.064	0.064	0.000	0.000	0.000	0.000
204	A	215	ARG	1	0.998	0.998	30.226	0.021	0.021	0.000	0.000	0.000	0.000
205	A	216	LYS	1	0.868	0.960	33.229	0.075	0.075	0.000	0.000	0.000	0.000
206	A	217	THR	0	0.051	0.042	35.234	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	218	VAL	0	0.044	0.009	34.548	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	219	GLY	0	0.069	0.032	36.554	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	220	ASN	0	-0.081	-0.051	38.874	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	221	ALA	0	-0.069	-0.029	33.621	0.000	0.000	0.000	0.000	0.000	0.000
211	A	222	LEU	0	0.040	0.016	33.441	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	223	LYS	1	0.887	0.960	37.157	0.058	0.058	0.000	0.000	0.000	0.000
213	A	224	LYS	1	0.813	0.896	34.413	0.111	0.111	0.000	0.000	0.000	0.000
214	A	225	LEU	0	-0.031	-0.003	35.030	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	226	ILE	0	0.027	0.020	38.801	0.000	0.000	0.000	0.000	0.000	0.000
216	A	227	ASN	0	0.023	0.016	41.468	0.007	0.007	0.000	0.000	0.000	0.000
217	A	228	PRO	0	0.007	-0.031	44.906	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	229	SER	0	0.030	0.015	46.744	0.000	0.000	0.000	0.000	0.000	0.000
219	A	230	GLN	0	0.064	0.030	43.308	0.001	0.001	0.000	0.000	0.000	0.000
220	A	231	TRP	0	-0.007	-0.007	37.655	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	232	PRO	0	0.015	-0.006	44.077	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	233	LEU	0	-0.008	0.006	46.132	0.000	0.000	0.000	0.000	0.000	0.000
223	A	234	LEU	0	-0.020	0.005	39.903	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	235	GLU	-1	-0.924	-0.951	41.807	-0.079	-0.079	0.000	0.000	0.000	0.000
225	A	236	ILE	0	-0.033	-0.001	37.734	0.001	0.001	0.000	0.000	0.000	0.000
226	A	237	ASN	0	0.055	0.017	41.508	0.002	0.002	0.000	0.000	0.000	0.000
227	A	238	PRO	0	0.018	0.010	40.628	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	239	GLN	0	-0.007	-0.029	40.374	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	240	LEU	0	0.029	0.037	37.341	0.005	0.005	0.000	0.000	0.000	0.000
230	A	241	ARG	1	0.897	0.945	33.524	0.033	0.033	0.000	0.000	0.000	0.000
231	A	242	PRO	0	0.009	0.000	30.978	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	243	GLN	0	-0.036	-0.026	29.589	-0.009	-0.009	0.000	0.000	0.000	0.000
233	A	244	GLU	-1	-0.815	-0.909	30.721	-0.053	-0.053	0.000	0.000	0.000	0.000
234	A	245	LEU	0	-0.041	0.005	33.148	0.001	0.001	0.000	0.000	0.000	0.000
235	A	246	THR	0	0.062	0.012	31.831	-0.009	-0.009	0.000	0.000	0.000	0.000
236	A	247	VAL	0	0.038	0.003	28.069	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	248	GLU	-1	-0.891	-0.953	30.693	-0.123	-0.123	0.000	0.000	0.000	0.000
238	A	249	ASP	-1	-0.804	-0.876	33.974	-0.095	-0.095	0.000	0.000	0.000	0.000
239	A	250	PHE	0	-0.001	-0.021	30.616	0.001	0.001	0.000	0.000	0.000	0.000
240	A	251	VAL	0	-0.004	0.013	31.959	-0.006	-0.006	0.000	0.000	0.000	0.000
241	A	252	LYS	1	0.868	0.941	34.113	0.096	0.096	0.000	0.000	0.000	0.000
242	A	253	ILE	0	-0.025	-0.017	35.348	0.002	0.002	0.000	0.000	0.000	0.000
243	A	254	SER	0	0.000	-0.005	32.802	0.003	0.003	0.000	0.000	0.000	0.000
244	A	255	ASN	0	0.016	-0.004	35.294	-0.006	-0.006	0.000	0.000	0.000	0.000
245	A	256	ILE	0	-0.043	-0.006	38.069	0.003	0.003	0.000	0.000	0.000	0.000
246	A	257	LEU	0	-0.046	-0.013	36.455	0.005	0.005	0.000	0.000	0.000	0.000
247	A	258	ASN	0	-0.026	-0.012	35.375	-0.010	-0.010	0.000	0.000	0.000	0.000

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