FMO DATABASE

FMODB ID: 434NN

Calculation Name: 4NU2-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: 4NU2

Chain ID: A

ChEMBL ID:
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UniProt ID: H7FWB6

Base Structure: X-ray

Registration Date: 2023-06-20

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	OptHSide
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	215
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2323760.401705
FMO2-HF: Nuclear repulsion	2245262.630243
FMO2-HF: Total energy	-78497.771462
FMO2-MP2: Total energy	-78724.795684

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:61:THR)

Summations of interaction energy for fragment #1(A:61:THR)

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.
-2.649	0.631	0.572	-1.351	-2.502	-0.009

Interaction energy analysis for fragmet #1(A:61:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.031 / q_NPA : -0.031

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	63	ASP	-1	-0.870	-0.940	2.692	-6.558	-4.103	0.554	-1.191	-1.819	-0.009
4	A	64	LEU	0	0.030	0.009	5.092	0.815	0.872	-0.001	-0.001	-0.055	0.000
5	A	65	VAL	0	-0.014	0.006	7.096	-0.002	-0.002	0.000	0.000	0.000	0.000
6	A	66	ASN	0	-0.020	-0.011	10.542	0.116	0.116	0.000	0.000	0.000	0.000
7	A	67	LEU	0	0.030	0.009	12.931	0.056	0.056	0.000	0.000	0.000	0.000
8	A	68	GLY	0	0.024	0.022	16.186	0.052	0.052	0.000	0.000	0.000	0.000
9	A	69	VAL	0	-0.019	-0.034	18.341	0.015	0.015	0.000	0.000	0.000	0.000
10	A	70	ALA	0	0.043	0.026	19.609	0.027	0.027	0.000	0.000	0.000	0.000
11	A	71	ALA	0	-0.029	-0.008	17.034	0.024	0.024	0.000	0.000	0.000	0.000
12	A	72	ASN	0	-0.093	-0.055	18.732	0.021	0.021	0.000	0.000	0.000	0.000
13	A	73	PHE	0	-0.019	0.006	21.752	0.020	0.020	0.000	0.000	0.000	0.000
14	A	74	ALA	0	-0.010	-0.008	21.742	-0.009	-0.009	0.000	0.000	0.000	0.000
15	A	75	ILE	0	-0.004	-0.006	23.372	0.008	0.008	0.000	0.000	0.000	0.000
16	A	76	LEU	0	0.006	0.007	23.284	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	77	SER	0	-0.052	-0.048	25.446	0.000	0.000	0.000	0.000	0.000	0.000
18	A	78	LYS	1	0.973	0.999	26.899	0.103	0.103	0.000	0.000	0.000	0.000
19	A	79	THR	0	-0.039	-0.037	30.186	0.002	0.002	0.000	0.000	0.000	0.000
20	A	80	GLY	0	0.022	0.019	31.941	0.006	0.006	0.000	0.000	0.000	0.000
21	A	81	ILE	0	-0.035	-0.002	29.836	0.000	0.000	0.000	0.000	0.000	0.000
22	A	82	THR	0	0.000	0.013	32.938	0.002	0.002	0.000	0.000	0.000	0.000
23	A	83	ASP	-1	-0.727	-0.821	33.921	-0.012	-0.012	0.000	0.000	0.000	0.000
24	A	84	VAL	0	-0.048	0.008	35.976	0.000	0.000	0.000	0.000	0.000	0.000
25	A	85	TYR	0	-0.032	-0.028	37.143	0.002	0.002	0.000	0.000	0.000	0.000
26	A	86	LYS	1	0.814	0.900	37.009	0.017	0.017	0.000	0.000	0.000	0.000
27	A	87	SER	0	0.015	-0.028	32.229	0.007	0.007	0.000	0.000	0.000	0.000
28	A	88	ALA	0	-0.046	-0.029	31.749	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	89	ILE	0	0.007	0.001	27.425	0.004	0.004	0.000	0.000	0.000	0.000
30	A	90	THR	0	-0.026	-0.005	26.042	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	91	GLY	0	0.038	0.005	25.176	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	92	ASP	-1	-0.788	-0.884	25.870	-0.111	-0.111	0.000	0.000	0.000	0.000
33	A	93	VAL	0	-0.017	-0.017	26.403	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	94	GLY	0	0.028	0.007	28.434	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	95	ALA	0	-0.022	-0.003	29.009	0.001	0.001	0.000	0.000	0.000	0.000
36	A	96	SER	0	0.045	0.029	30.301	0.002	0.002	0.000	0.000	0.000	0.000
37	A	97	PRO	0	0.004	-0.006	30.478	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	98	ILE	0	-0.034	-0.009	33.798	0.004	0.004	0.000	0.000	0.000	0.000
39	A	99	THR	0	-0.012	-0.021	35.783	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	100	GLY	0	0.065	0.036	36.549	0.002	0.002	0.000	0.000	0.000	0.000
41	A	101	ALA	0	-0.026	-0.020	37.616	0.002	0.002	0.000	0.000	0.000	0.000
42	A	102	ALA	0	-0.025	-0.011	36.265	0.004	0.004	0.000	0.000	0.000	0.000
43	A	103	ILE	0	-0.046	-0.021	33.028	0.002	0.002	0.000	0.000	0.000	0.000
44	A	104	LEU	0	-0.031	-0.018	35.958	0.001	0.001	0.000	0.000	0.000	0.000
45	A	105	LEU	0	0.017	0.025	32.294	0.004	0.004	0.000	0.000	0.000	0.000
46	A	106	LYS	1	0.930	0.947	36.647	0.021	0.021	0.000	0.000	0.000	0.000
47	A	107	CYS	0	-0.019	-0.029	36.945	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	108	ASP	-1	-0.781	-0.863	36.846	-0.022	-0.022	0.000	0.000	0.000	0.000
49	A	109	GLH	0	-0.058	-0.069	34.627	0.003	0.003	0.000	0.000	0.000	0.000
50	A	110	VAL	0	-0.010	0.009	30.641	0.001	0.001	0.000	0.000	0.000	0.000
51	A	111	THR	0	-0.039	-0.003	30.503	0.001	0.001	0.000	0.000	0.000	0.000
52	A	112	GLY	0	0.033	0.003	29.563	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	113	THR	0	-0.039	-0.019	29.984	0.008	0.008	0.000	0.000	0.000	0.000
54	A	114	ILE	0	-0.009	-0.003	30.598	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	115	PHE	0	0.030	-0.002	29.547	0.000	0.000	0.000	0.000	0.000	0.000
56	A	116	SER	0	0.001	-0.002	32.873	0.002	0.002	0.000	0.000	0.000	0.000
57	A	117	VAL	0	0.016	0.001	33.773	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	118	ASP	-1	-0.777	-0.892	36.015	-0.063	-0.063	0.000	0.000	0.000	0.000
59	A	119	ALA	0	0.015	0.015	39.668	0.000	0.000	0.000	0.000	0.000	0.000
60	A	120	ALA	0	-0.031	-0.012	41.256	0.003	0.003	0.000	0.000	0.000	0.000
61	A	121	GLY	0	0.032	0.012	39.273	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	122	PRO	0	0.001	0.006	37.121	0.002	0.002	0.000	0.000	0.000	0.000
63	A	123	ALA	0	0.009	-0.006	40.229	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	125	LYS	1	0.864	0.966	36.594	0.056	0.056	0.000	0.000	0.000	0.000
65	A	126	ILE	0	0.019	0.013	34.632	0.001	0.001	0.000	0.000	0.000	0.000
66	A	127	THR	0	-0.068	-0.052	35.556	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	128	ASP	-1	-0.821	-0.932	32.330	-0.132	-0.132	0.000	0.000	0.000	0.000
68	A	129	ALA	0	0.051	0.031	32.724	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	130	SER	0	-0.027	0.002	32.305	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	131	ARG	1	0.949	0.996	26.193	0.144	0.144	0.000	0.000	0.000	0.000
71	A	132	LEU	0	-0.011	-0.005	27.631	-0.013	-0.013	0.000	0.000	0.000	0.000
72	A	133	THR	0	-0.040	-0.027	28.087	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	134	THR	0	-0.007	-0.007	24.372	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	135	ALA	0	-0.017	0.003	23.704	-0.018	-0.018	0.000	0.000	0.000	0.000
75	A	136	VAL	0	-0.007	-0.017	23.247	-0.012	-0.012	0.000	0.000	0.000	0.000
76	A	137	GLY	0	-0.004	-0.004	24.205	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	138	ASP	-1	-0.802	-0.904	19.930	-0.320	-0.320	0.000	0.000	0.000	0.000
78	A	139	MET	0	-0.030	-0.005	19.362	-0.025	-0.025	0.000	0.000	0.000	0.000
79	A	140	GLN	0	-0.118	-0.056	19.936	0.009	0.009	0.000	0.000	0.000	0.000
80	A	141	ILE	0	0.057	0.026	17.523	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	142	ALA	0	0.003	0.008	15.805	-0.038	-0.038	0.000	0.000	0.000	0.000
82	A	143	TYR	0	-0.073	-0.046	15.823	-0.009	-0.009	0.000	0.000	0.000	0.000
83	A	144	ASP	-1	-0.809	-0.904	17.603	-0.175	-0.175	0.000	0.000	0.000	0.000
84	A	145	ASN	0	-0.033	-0.010	12.140	-0.068	-0.068	0.000	0.000	0.000	0.000
85	A	146	ALA	0	0.011	-0.004	12.881	-0.028	-0.028	0.000	0.000	0.000	0.000
86	A	147	ALA	0	-0.006	-0.002	13.948	0.053	0.053	0.000	0.000	0.000	0.000
87	A	148	GLY	0	-0.025	0.003	16.064	0.049	0.049	0.000	0.000	0.000	0.000
88	A	149	ARG	1	0.752	0.877	7.271	1.172	1.172	0.000	0.000	0.000	0.000
89	A	150	LEU	0	0.009	-0.008	12.069	0.103	0.103	0.000	0.000	0.000	0.000
90	A	151	ASN	0	-0.072	-0.031	10.770	0.001	0.001	0.000	0.000	0.000	0.000
91	A	152	PRO	0	-0.013	-0.010	10.546	0.129	0.129	0.000	0.000	0.000	0.000
92	A	153	ASP	-1	-0.776	-0.873	7.528	2.014	2.014	0.000	0.000	0.000	0.000
93	A	154	PHE	0	-0.035	-0.021	10.591	-0.105	-0.105	0.000	0.000	0.000	0.000
94	A	155	LEU	0	0.004	-0.006	13.967	-0.076	-0.076	0.000	0.000	0.000	0.000
95	A	156	ASN	0	-0.022	-0.021	17.280	-0.009	-0.009	0.000	0.000	0.000	0.000
96	A	157	LEU	0	0.080	0.052	15.878	-0.021	-0.021	0.000	0.000	0.000	0.000
97	A	158	GLY	0	-0.045	-0.042	19.037	-0.027	-0.027	0.000	0.000	0.000	0.000
98	A	159	ALA	0	0.015	0.029	22.241	-0.023	-0.023	0.000	0.000	0.000	0.000
99	A	160	GLY	0	0.030	0.022	22.473	-0.022	-0.022	0.000	0.000	0.000	0.000
100	A	161	THR	0	-0.027	-0.015	23.760	-0.019	-0.019	0.000	0.000	0.000	0.000
101	A	162	ILE	0	-0.012	-0.017	18.600	0.021	0.021	0.000	0.000	0.000	0.000
102	A	163	GLY	0	0.013	0.014	21.564	0.017	0.017	0.000	0.000	0.000	0.000
103	A	164	GLY	0	0.006	0.003	23.361	0.010	0.010	0.000	0.000	0.000	0.000
104	A	165	LYS	1	0.883	0.951	18.505	-0.348	-0.348	0.000	0.000	0.000	0.000
105	A	166	THR	0	0.018	0.001	15.066	-0.031	-0.031	0.000	0.000	0.000	0.000
106	A	167	LEU	0	-0.043	-0.009	13.192	0.040	0.040	0.000	0.000	0.000	0.000
107	A	168	THR	0	0.063	0.034	10.088	-0.083	-0.083	0.000	0.000	0.000	0.000
108	A	169	PRO	0	-0.010	0.009	5.357	-0.223	-0.223	0.000	0.000	0.000	0.000
109	A	170	GLY	0	0.052	0.035	5.838	0.386	0.386	0.000	0.000	0.000	0.000
110	A	171	LEU	0	-0.055	-0.032	6.828	-0.493	-0.493	0.000	0.000	0.000	0.000
111	A	172	TYR	0	-0.038	-0.044	9.276	0.058	0.058	0.000	0.000	0.000	0.000
112	A	173	LYS	1	0.913	0.951	12.782	-0.195	-0.195	0.000	0.000	0.000	0.000
113	A	174	TRP	0	0.010	-0.009	15.743	0.044	0.044	0.000	0.000	0.000	0.000
114	A	175	THR	0	-0.005	-0.011	19.679	-0.024	-0.024	0.000	0.000	0.000	0.000
115	A	176	SER	0	0.002	0.004	22.577	-0.012	-0.012	0.000	0.000	0.000	0.000
116	A	177	THR	0	-0.034	-0.018	23.507	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	178	LEU	0	-0.017	0.016	19.119	0.012	0.012	0.000	0.000	0.000	0.000
118	A	179	ASN	0	-0.016	-0.011	23.346	-0.033	-0.033	0.000	0.000	0.000	0.000
119	A	180	ILE	0	0.044	0.011	20.206	0.022	0.022	0.000	0.000	0.000	0.000
120	A	181	PRO	0	-0.016	-0.014	24.138	-0.014	-0.014	0.000	0.000	0.000	0.000
121	A	182	THR	0	0.029	0.001	25.558	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	183	ASP	-1	-0.796	-0.898	23.632	0.178	0.178	0.000	0.000	0.000	0.000
123	A	184	ILE	0	-0.024	0.006	17.692	0.015	0.015	0.000	0.000	0.000	0.000
124	A	185	THR	0	-0.035	-0.020	16.113	-0.028	-0.028	0.000	0.000	0.000	0.000
125	A	186	ILE	0	-0.002	0.010	11.596	0.037	0.037	0.000	0.000	0.000	0.000
126	A	187	SER	0	-0.028	-0.022	12.290	-0.054	-0.054	0.000	0.000	0.000	0.000
127	A	188	GLY	0	0.041	0.007	8.598	0.166	0.166	0.000	0.000	0.000	0.000
128	A	189	SER	0	-0.027	-0.045	6.070	-0.468	-0.468	0.000	0.000	0.000	0.000
129	A	190	SER	0	0.002	0.002	8.205	-0.033	-0.033	0.000	0.000	0.000	0.000
130	A	191	THR	0	-0.009	-0.013	4.673	-0.427	-0.390	-0.001	-0.003	-0.033	0.000
131	A	192	ASP	-1	-0.813	-0.846	3.396	2.169	2.618	0.016	-0.112	-0.353	0.000
132	A	193	VAL	0	-0.007	-0.011	3.737	-0.831	-0.549	0.004	-0.044	-0.242	0.000
133	A	194	TRP	0	-0.034	-0.006	5.464	0.454	0.454	0.000	0.000	0.000	0.000
134	A	195	ILE	0	-0.017	-0.009	8.121	-0.198	-0.198	0.000	0.000	0.000	0.000
135	A	196	PHE	0	-0.007	-0.007	10.587	0.145	0.145	0.000	0.000	0.000	0.000
136	A	197	GLN	0	0.033	0.016	13.951	0.006	0.006	0.000	0.000	0.000	0.000
137	A	198	VAL	0	-0.018	-0.018	16.345	0.052	0.052	0.000	0.000	0.000	0.000
138	A	199	ALA	0	0.015	0.002	19.909	-0.030	-0.030	0.000	0.000	0.000	0.000
139	A	200	GLY	0	-0.003	0.013	22.679	-0.013	-0.013	0.000	0.000	0.000	0.000
140	A	201	ASN	0	-0.027	-0.019	24.599	-0.016	-0.016	0.000	0.000	0.000	0.000
141	A	202	LEU	0	0.034	0.022	20.217	0.016	0.016	0.000	0.000	0.000	0.000
142	A	203	ASN	0	-0.050	-0.037	24.142	-0.024	-0.024	0.000	0.000	0.000	0.000
143	A	204	MET	0	0.004	0.014	22.813	0.023	0.023	0.000	0.000	0.000	0.000
144	A	205	SER	0	0.013	0.006	26.001	-0.015	-0.015	0.000	0.000	0.000	0.000
145	A	206	SER	0	0.002	-0.012	28.488	0.001	0.001	0.000	0.000	0.000	0.000
146	A	207	ALA	0	-0.050	-0.028	29.878	0.007	0.007	0.000	0.000	0.000	0.000
147	A	208	VAL	0	-0.025	0.021	24.000	0.007	0.007	0.000	0.000	0.000	0.000
148	A	209	ARG	1	0.932	0.962	23.831	-0.129	-0.129	0.000	0.000	0.000	0.000
149	A	210	ILE	0	-0.019	-0.005	17.367	0.021	0.021	0.000	0.000	0.000	0.000
150	A	211	THR	0	-0.026	-0.008	18.967	-0.029	-0.029	0.000	0.000	0.000	0.000
151	A	212	LEU	0	-0.005	0.009	13.968	0.039	0.039	0.000	0.000	0.000	0.000
152	A	213	ALA	0	0.006	-0.009	14.459	-0.031	-0.031	0.000	0.000	0.000	0.000
153	A	214	GLY	0	0.034	0.001	13.198	0.061	0.061	0.000	0.000	0.000	0.000
154	A	215	GLY	0	0.012	0.006	12.443	0.052	0.052	0.000	0.000	0.000	0.000
155	A	216	ALA	0	-0.010	0.014	10.136	-0.056	-0.056	0.000	0.000	0.000	0.000
156	A	217	GLN	0	0.006	-0.022	10.107	-0.130	-0.130	0.000	0.000	0.000	0.000
157	A	218	ALA	0	0.076	0.039	11.567	-0.032	-0.032	0.000	0.000	0.000	0.000
158	A	219	LYS	1	0.846	0.928	11.405	0.173	0.173	0.000	0.000	0.000	0.000
159	A	220	ASN	0	-0.068	-0.036	7.354	-0.250	-0.250	0.000	0.000	0.000	0.000
160	A	221	ILE	0	0.028	0.024	8.572	0.026	0.026	0.000	0.000	0.000	0.000
161	A	222	PHE	0	-0.016	-0.004	8.657	-0.063	-0.063	0.000	0.000	0.000	0.000
162	A	223	TRP	0	-0.002	-0.003	12.793	0.069	0.069	0.000	0.000	0.000	0.000
163	A	224	GLN	0	0.017	0.014	15.911	-0.013	-0.013	0.000	0.000	0.000	0.000
164	A	225	THR	0	-0.003	-0.015	17.412	0.034	0.034	0.000	0.000	0.000	0.000
165	A	226	ALA	0	0.027	0.012	20.995	-0.020	-0.020	0.000	0.000	0.000	0.000
166	A	227	GLY	0	0.015	0.017	23.719	-0.007	-0.007	0.000	0.000	0.000	0.000
167	A	228	ALA	0	-0.060	-0.020	25.119	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	229	VAL	0	0.045	0.015	22.471	0.013	0.013	0.000	0.000	0.000	0.000
169	A	230	THR	0	-0.042	-0.031	25.719	-0.014	-0.014	0.000	0.000	0.000	0.000
170	A	231	LEU	0	0.020	0.016	23.387	0.014	0.014	0.000	0.000	0.000	0.000
171	A	232	GLY	0	0.029	0.010	27.417	-0.010	-0.010	0.000	0.000	0.000	0.000
172	A	233	SER	0	0.035	0.025	29.712	0.000	0.000	0.000	0.000	0.000	0.000
173	A	234	THR	0	-0.024	-0.028	31.173	0.008	0.008	0.000	0.000	0.000	0.000
174	A	235	SER	0	-0.060	-0.011	26.281	0.006	0.006	0.000	0.000	0.000	0.000
175	A	236	HIS	0	-0.028	-0.036	21.216	-0.020	-0.020	0.000	0.000	0.000	0.000
176	A	237	PHE	0	0.045	0.000	18.538	0.026	0.026	0.000	0.000	0.000	0.000
177	A	238	GLU	-1	-0.749	-0.862	16.462	0.079	0.079	0.000	0.000	0.000	0.000
178	A	239	GLY	0	0.024	0.016	15.183	0.023	0.023	0.000	0.000	0.000	0.000
179	A	240	ASN	0	-0.055	-0.031	13.202	-0.011	-0.011	0.000	0.000	0.000	0.000
180	A	241	ILE	0	0.003	0.012	16.205	0.012	0.012	0.000	0.000	0.000	0.000
181	A	242	LEU	0	0.000	-0.008	15.377	-0.016	-0.016	0.000	0.000	0.000	0.000
182	A	243	SER	0	0.028	0.011	19.225	0.014	0.014	0.000	0.000	0.000	0.000
183	A	244	GLN	0	-0.004	0.005	22.475	-0.025	-0.025	0.000	0.000	0.000	0.000
184	A	245	THR	0	-0.003	-0.011	24.637	0.004	0.004	0.000	0.000	0.000	0.000
185	A	246	GLY	0	0.028	0.021	26.795	-0.009	-0.009	0.000	0.000	0.000	0.000
186	A	247	ILE	0	-0.019	-0.011	22.918	0.007	0.007	0.000	0.000	0.000	0.000
187	A	248	ASN	0	-0.038	-0.004	26.942	-0.010	-0.010	0.000	0.000	0.000	0.000
188	A	249	MET	0	0.004	0.024	26.564	0.006	0.006	0.000	0.000	0.000	0.000
189	A	250	LYS	1	0.904	0.956	29.856	-0.028	-0.028	0.000	0.000	0.000	0.000
190	A	251	THR	0	0.040	0.005	32.080	0.000	0.000	0.000	0.000	0.000	0.000
191	A	252	ALA	0	0.014	0.007	32.877	0.007	0.007	0.000	0.000	0.000	0.000
192	A	253	ALA	0	-0.050	0.013	28.010	0.004	0.004	0.000	0.000	0.000	0.000
193	A	254	SER	0	-0.005	-0.027	25.632	-0.010	-0.010	0.000	0.000	0.000	0.000
194	A	255	ILE	0	-0.034	-0.021	20.615	0.012	0.012	0.000	0.000	0.000	0.000
195	A	256	ASN	0	-0.042	-0.013	18.529	-0.037	-0.037	0.000	0.000	0.000	0.000
196	A	257	GLY	0	0.037	-0.015	18.025	0.013	0.013	0.000	0.000	0.000	0.000
197	A	258	ARG	1	0.848	0.929	15.037	0.220	0.220	0.000	0.000	0.000	0.000
198	A	259	MET	0	-0.032	-0.008	20.039	0.011	0.011	0.000	0.000	0.000	0.000
199	A	260	MET	0	-0.006	-0.007	17.031	-0.016	-0.016	0.000	0.000	0.000	0.000
200	A	261	ALA	0	0.014	0.011	22.362	0.004	0.004	0.000	0.000	0.000	0.000
201	A	262	GLN	0	0.011	-0.008	22.410	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	263	THR	0	0.007	0.005	26.680	0.003	0.003	0.000	0.000	0.000	0.000
203	A	264	ALA	0	0.011	0.007	29.741	-0.007	-0.007	0.000	0.000	0.000	0.000
204	A	265	VAL	0	0.022	0.012	26.723	0.005	0.005	0.000	0.000	0.000	0.000
205	A	266	THR	0	-0.067	-0.051	29.578	0.001	0.001	0.000	0.000	0.000	0.000
206	A	267	LEU	0	0.047	0.009	28.693	0.004	0.004	0.000	0.000	0.000	0.000
207	A	268	GLN	0	0.001	-0.017	32.446	0.003	0.003	0.000	0.000	0.000	0.000
208	A	269	MET	0	-0.015	-0.001	34.086	0.006	0.006	0.000	0.000	0.000	0.000
209	A	270	ASN	0	0.007	0.001	29.289	0.001	0.001	0.000	0.000	0.000	0.000
210	A	271	THR	0	0.020	0.015	27.405	-0.006	-0.006	0.000	0.000	0.000	0.000
211	A	272	VAL	0	-0.012	-0.016	24.615	0.007	0.007	0.000	0.000	0.000	0.000
212	A	273	THR	0	0.009	0.001	22.409	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	274	ILE	0	-0.001	0.011	19.896	0.004	0.004	0.000	0.000	0.000	0.000
214	A	275	PRO	0	-0.027	0.003	16.274	0.007	0.007	0.000	0.000	0.000	0.000
215	A	276	GLN	0	0.007	0.015	15.906	-0.041	-0.041	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:61:THR)