FMO DATABASE

FMODB ID: K36R3

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2323892.775296
FMO2-HF: Nuclear repulsion	2245395.847895
FMO2-HF: Total energy	-78496.927401
FMO2-MP2: Total energy	-78724.037227

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.
-4.605	-0.802	1.089	-1.847	-3.043	-0.003

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 : 0.021 / q_NPA : 0.003

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	-0.863	-0.931	2.602	-7.230	-4.365	1.073	-1.680	-2.257	-0.003
4	A	64	LEU	0	0.019	-0.010	4.708	0.781	0.841	-0.001	-0.002	-0.057	0.000
5	A	65	VAL	0	-0.023	0.000	6.933	0.045	0.045	0.000	0.000	0.000	0.000
6	A	66	ASN	0	-0.026	-0.012	10.399	0.168	0.168	0.000	0.000	0.000	0.000
7	A	67	LEU	0	0.043	0.014	12.673	0.066	0.066	0.000	0.000	0.000	0.000
8	A	68	GLY	0	0.021	0.017	15.985	0.075	0.075	0.000	0.000	0.000	0.000
9	A	69	VAL	0	-0.039	-0.044	18.071	0.014	0.014	0.000	0.000	0.000	0.000
10	A	70	ALA	0	0.033	0.016	19.504	0.034	0.034	0.000	0.000	0.000	0.000
11	A	71	ALA	0	-0.030	-0.010	16.872	0.019	0.019	0.000	0.000	0.000	0.000
12	A	72	ASN	0	-0.070	-0.035	18.668	0.018	0.018	0.000	0.000	0.000	0.000
13	A	73	PHE	0	-0.021	0.011	21.743	0.034	0.034	0.000	0.000	0.000	0.000
14	A	74	ALA	0	0.003	-0.006	21.815	-0.027	-0.027	0.000	0.000	0.000	0.000
15	A	75	ILE	0	-0.003	-0.006	23.463	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	76	LEU	0	0.003	0.007	23.346	0.006	0.006	0.000	0.000	0.000	0.000
17	A	77	SER	0	-0.043	-0.034	25.503	-0.008	-0.008	0.000	0.000	0.000	0.000
18	A	78	LYS	1	0.970	0.993	27.196	0.241	0.241	0.000	0.000	0.000	0.000
19	A	79	THR	0	-0.047	-0.037	30.172	0.006	0.006	0.000	0.000	0.000	0.000
20	A	80	GLY	0	0.016	0.014	32.001	0.011	0.011	0.000	0.000	0.000	0.000
21	A	81	ILE	0	-0.029	-0.008	29.947	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	82	THR	0	0.009	0.019	33.035	0.009	0.009	0.000	0.000	0.000	0.000
23	A	83	ASP	-1	-0.748	-0.842	33.877	-0.102	-0.102	0.000	0.000	0.000	0.000
24	A	84	VAL	0	-0.052	0.015	35.902	0.005	0.005	0.000	0.000	0.000	0.000
25	A	85	TYR	0	-0.041	-0.031	36.971	0.000	0.000	0.000	0.000	0.000	0.000
26	A	86	LYS	1	0.883	0.945	36.735	0.085	0.085	0.000	0.000	0.000	0.000
27	A	87	SER	0	0.024	-0.025	32.128	0.005	0.005	0.000	0.000	0.000	0.000
28	A	88	ALA	0	-0.043	-0.030	31.483	0.002	0.002	0.000	0.000	0.000	0.000
29	A	89	ILE	0	0.008	0.004	27.506	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	90	THR	0	-0.027	-0.009	26.154	0.007	0.007	0.000	0.000	0.000	0.000
31	A	91	GLY	0	0.031	0.004	25.305	-0.018	-0.018	0.000	0.000	0.000	0.000
32	A	92	ASP	-1	-0.843	-0.912	25.964	-0.212	-0.212	0.000	0.000	0.000	0.000
33	A	93	VAL	0	-0.008	-0.010	26.474	-0.013	-0.013	0.000	0.000	0.000	0.000
34	A	94	GLY	0	0.023	0.002	28.462	0.008	0.008	0.000	0.000	0.000	0.000
35	A	95	ALA	0	-0.016	-0.001	29.028	-0.007	-0.007	0.000	0.000	0.000	0.000
36	A	96	SER	0	0.031	0.021	30.312	0.008	0.008	0.000	0.000	0.000	0.000
37	A	97	PRO	0	-0.002	-0.007	30.393	-0.012	-0.012	0.000	0.000	0.000	0.000
38	A	98	ILE	0	-0.029	-0.004	33.715	0.010	0.010	0.000	0.000	0.000	0.000
39	A	99	THR	0	0.002	-0.001	35.726	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	100	GLY	0	0.063	0.027	36.539	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	101	ALA	0	-0.049	-0.028	37.603	0.002	0.002	0.000	0.000	0.000	0.000
42	A	102	ALA	0	-0.028	-0.015	36.388	0.005	0.005	0.000	0.000	0.000	0.000
43	A	103	ILE	0	-0.044	-0.016	32.949	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	104	LEU	0	-0.038	-0.024	36.045	0.005	0.005	0.000	0.000	0.000	0.000
45	A	105	LEU	0	0.023	0.025	32.048	0.004	0.004	0.000	0.000	0.000	0.000
46	A	106	LYS	1	0.934	0.952	36.723	0.084	0.084	0.000	0.000	0.000	0.000
47	A	107	CYS	0	-0.028	-0.028	37.027	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	108	ASP	-1	-0.822	-0.898	36.946	-0.086	-0.086	0.000	0.000	0.000	0.000
49	A	109	GLH	0	-0.080	-0.071	34.481	0.003	0.003	0.000	0.000	0.000	0.000
50	A	110	VAL	0	-0.010	0.005	30.830	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	111	THR	0	-0.046	-0.006	30.351	0.008	0.008	0.000	0.000	0.000	0.000
52	A	112	GLY	0	0.043	0.008	29.645	-0.011	-0.011	0.000	0.000	0.000	0.000
53	A	113	THR	0	-0.028	-0.003	30.010	0.017	0.017	0.000	0.000	0.000	0.000
54	A	114	ILE	0	0.008	0.001	30.626	-0.011	-0.011	0.000	0.000	0.000	0.000
55	A	115	PHE	0	0.017	-0.005	29.059	0.005	0.005	0.000	0.000	0.000	0.000
56	A	116	SER	0	-0.004	0.004	32.826	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	117	VAL	0	0.023	0.001	33.714	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	118	ASP	-1	-0.777	-0.897	35.891	-0.128	-0.128	0.000	0.000	0.000	0.000
59	A	119	ALA	0	0.014	0.007	39.578	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	120	ALA	0	-0.015	-0.005	41.161	0.005	0.005	0.000	0.000	0.000	0.000
61	A	121	GLY	0	0.022	0.009	39.287	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	122	PRO	0	0.004	0.009	37.181	0.007	0.007	0.000	0.000	0.000	0.000
63	A	123	ALA	0	0.010	-0.006	40.292	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	125	LYS	1	0.872	0.962	36.697	0.115	0.115	0.000	0.000	0.000	0.000
65	A	126	ILE	0	0.019	0.016	34.506	0.004	0.004	0.000	0.000	0.000	0.000
66	A	127	THR	0	-0.077	-0.053	35.473	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	128	ASP	-1	-0.864	-0.957	32.591	-0.204	-0.204	0.000	0.000	0.000	0.000
68	A	129	ALA	0	0.048	0.030	32.549	-0.012	-0.012	0.000	0.000	0.000	0.000
69	A	130	SER	0	-0.009	0.002	31.856	-0.012	-0.012	0.000	0.000	0.000	0.000
70	A	131	ARG	1	0.997	1.008	25.537	0.253	0.253	0.000	0.000	0.000	0.000
71	A	132	LEU	0	0.004	0.002	27.425	-0.022	-0.022	0.000	0.000	0.000	0.000
72	A	133	THR	0	-0.036	-0.013	27.918	-0.009	-0.009	0.000	0.000	0.000	0.000
73	A	134	THR	0	-0.005	-0.002	24.043	-0.012	-0.012	0.000	0.000	0.000	0.000
74	A	135	ALA	0	-0.015	0.000	23.513	-0.029	-0.029	0.000	0.000	0.000	0.000
75	A	136	VAL	0	-0.001	-0.010	23.084	-0.027	-0.027	0.000	0.000	0.000	0.000
76	A	137	GLY	0	-0.019	-0.013	24.039	-0.011	-0.011	0.000	0.000	0.000	0.000
77	A	138	ASP	-1	-0.795	-0.898	19.632	-0.489	-0.489	0.000	0.000	0.000	0.000
78	A	139	MET	0	-0.022	-0.003	19.156	-0.049	-0.049	0.000	0.000	0.000	0.000
79	A	140	GLN	0	-0.096	-0.039	19.822	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	141	ILE	0	0.056	0.025	17.172	-0.021	-0.021	0.000	0.000	0.000	0.000
81	A	142	ALA	0	0.004	0.006	15.620	-0.067	-0.067	0.000	0.000	0.000	0.000
82	A	143	TYR	0	-0.062	-0.028	15.707	-0.054	-0.054	0.000	0.000	0.000	0.000
83	A	144	ASP	-1	-0.821	-0.916	17.535	-0.437	-0.437	0.000	0.000	0.000	0.000
84	A	145	ASN	0	-0.031	-0.016	11.871	-0.140	-0.140	0.000	0.000	0.000	0.000
85	A	146	ALA	0	0.008	-0.003	12.825	-0.093	-0.093	0.000	0.000	0.000	0.000
86	A	147	ALA	0	-0.011	0.000	13.898	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	148	GLY	0	-0.026	0.002	15.968	0.052	0.052	0.000	0.000	0.000	0.000
88	A	149	ARG	1	0.774	0.901	7.171	1.915	1.915	0.000	0.000	0.000	0.000
89	A	150	LEU	0	0.004	-0.012	11.659	0.160	0.160	0.000	0.000	0.000	0.000
90	A	151	ASN	0	-0.075	-0.032	9.738	-0.010	-0.010	0.000	0.000	0.000	0.000
91	A	152	PRO	0	0.007	-0.009	9.900	-0.048	-0.048	0.000	0.000	0.000	0.000
92	A	153	ASP	-1	-0.787	-0.882	7.313	0.320	0.320	0.000	0.000	0.000	0.000
93	A	154	PHE	0	-0.035	-0.026	10.409	0.077	0.077	0.000	0.000	0.000	0.000
94	A	155	LEU	0	0.002	-0.007	13.939	-0.103	-0.103	0.000	0.000	0.000	0.000
95	A	156	ASN	0	-0.039	-0.020	17.248	0.021	0.021	0.000	0.000	0.000	0.000
96	A	157	LEU	0	0.069	0.044	15.775	0.017	0.017	0.000	0.000	0.000	0.000
97	A	158	GLY	0	-0.033	-0.032	19.013	-0.023	-0.023	0.000	0.000	0.000	0.000
98	A	159	ALA	0	0.016	0.026	22.220	-0.011	-0.011	0.000	0.000	0.000	0.000
99	A	160	GLY	0	0.023	0.016	22.447	-0.014	-0.014	0.000	0.000	0.000	0.000
100	A	161	THR	0	-0.049	-0.022	23.732	-0.018	-0.018	0.000	0.000	0.000	0.000
101	A	162	ILE	0	0.001	-0.012	18.440	0.022	0.022	0.000	0.000	0.000	0.000
102	A	163	GLY	0	0.014	0.010	21.661	0.014	0.014	0.000	0.000	0.000	0.000
103	A	164	GLY	0	0.002	0.001	23.572	0.014	0.014	0.000	0.000	0.000	0.000
104	A	165	LYS	1	0.892	0.955	18.487	-0.200	-0.200	0.000	0.000	0.000	0.000
105	A	166	THR	0	0.018	0.002	15.484	-0.034	-0.034	0.000	0.000	0.000	0.000
106	A	167	LEU	0	-0.039	-0.007	13.224	0.050	0.050	0.000	0.000	0.000	0.000
107	A	168	THR	0	0.064	0.033	10.100	-0.093	-0.093	0.000	0.000	0.000	0.000
108	A	169	PRO	0	-0.029	0.005	5.513	-0.307	-0.307	0.000	0.000	0.000	0.000
109	A	170	GLY	0	0.070	0.041	5.809	0.399	0.399	0.000	0.000	0.000	0.000
110	A	171	LEU	0	-0.062	-0.026	6.803	-0.296	-0.296	0.000	0.000	0.000	0.000
111	A	172	TYR	0	-0.028	-0.046	9.240	0.146	0.146	0.000	0.000	0.000	0.000
112	A	173	LYS	1	0.985	1.001	12.749	0.202	0.202	0.000	0.000	0.000	0.000
113	A	174	TRP	0	0.009	-0.008	15.867	0.063	0.063	0.000	0.000	0.000	0.000
114	A	175	THR	0	-0.032	-0.027	19.644	-0.031	-0.031	0.000	0.000	0.000	0.000
115	A	176	SER	0	0.006	0.005	22.540	0.003	0.003	0.000	0.000	0.000	0.000
116	A	177	THR	0	-0.042	-0.020	23.472	-0.020	-0.020	0.000	0.000	0.000	0.000
117	A	178	LEU	0	0.000	0.028	18.994	0.016	0.016	0.000	0.000	0.000	0.000
118	A	179	ASN	0	0.005	-0.009	23.246	-0.024	-0.024	0.000	0.000	0.000	0.000
119	A	180	ILE	0	0.032	0.005	20.219	0.018	0.018	0.000	0.000	0.000	0.000
120	A	181	PRO	0	-0.025	-0.025	24.055	-0.008	-0.008	0.000	0.000	0.000	0.000
121	A	182	THR	0	0.033	0.025	25.578	0.001	0.001	0.000	0.000	0.000	0.000
122	A	183	ASP	-1	-0.814	-0.915	23.714	0.060	0.060	0.000	0.000	0.000	0.000
123	A	184	ILE	0	-0.018	0.007	17.715	0.017	0.017	0.000	0.000	0.000	0.000
124	A	185	THR	0	-0.037	-0.020	16.353	-0.023	-0.023	0.000	0.000	0.000	0.000
125	A	186	ILE	0	-0.005	0.010	11.709	0.032	0.032	0.000	0.000	0.000	0.000
126	A	187	SER	0	-0.018	-0.016	12.567	-0.054	-0.054	0.000	0.000	0.000	0.000
127	A	188	GLY	0	0.044	0.003	9.008	0.203	0.203	0.000	0.000	0.000	0.000
128	A	189	SER	0	0.018	0.008	5.990	-0.505	-0.505	0.000	0.000	0.000	0.000
129	A	190	SER	0	-0.013	-0.009	8.426	-0.184	-0.184	0.000	0.000	0.000	0.000
130	A	191	THR	0	-0.062	-0.050	4.981	-0.406	-0.406	0.000	0.000	0.000	0.000
131	A	192	ASP	-1	-0.816	-0.869	3.583	0.912	1.402	0.010	-0.107	-0.392	0.000
132	A	193	VAL	0	-0.022	-0.021	3.619	-0.592	-0.254	0.008	-0.058	-0.288	0.000
133	A	194	TRP	0	-0.056	-0.016	5.112	0.425	0.475	-0.001	0.000	-0.049	0.000
134	A	195	ILE	0	-0.018	-0.007	8.166	-0.133	-0.133	0.000	0.000	0.000	0.000
135	A	196	PHE	0	-0.004	-0.006	10.334	0.111	0.111	0.000	0.000	0.000	0.000
136	A	197	GLN	0	-0.008	-0.016	13.837	0.049	0.049	0.000	0.000	0.000	0.000
137	A	198	VAL	0	-0.018	-0.019	16.301	0.066	0.066	0.000	0.000	0.000	0.000
138	A	199	ALA	0	0.002	-0.007	19.843	-0.019	-0.019	0.000	0.000	0.000	0.000
139	A	200	GLY	0	-0.007	0.013	22.640	0.003	0.003	0.000	0.000	0.000	0.000
140	A	201	ASN	0	-0.025	-0.020	24.388	-0.027	-0.027	0.000	0.000	0.000	0.000
141	A	202	LEU	0	0.036	0.020	19.906	0.008	0.008	0.000	0.000	0.000	0.000
142	A	203	ASN	0	-0.044	-0.028	23.810	-0.013	-0.013	0.000	0.000	0.000	0.000
143	A	204	MET	0	0.014	0.020	22.944	0.012	0.012	0.000	0.000	0.000	0.000
144	A	205	SER	0	0.003	0.001	25.809	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	206	SER	0	0.007	-0.018	28.361	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	207	ALA	0	-0.044	-0.022	29.795	0.008	0.008	0.000	0.000	0.000	0.000
147	A	208	VAL	0	-0.039	0.018	23.934	0.008	0.008	0.000	0.000	0.000	0.000
148	A	209	ARG	1	0.962	0.977	23.892	-0.018	-0.018	0.000	0.000	0.000	0.000
149	A	210	ILE	0	-0.011	-0.004	17.227	0.022	0.022	0.000	0.000	0.000	0.000
150	A	211	THR	0	-0.022	-0.005	18.907	-0.029	-0.029	0.000	0.000	0.000	0.000
151	A	212	LEU	0	-0.003	0.009	13.881	0.024	0.024	0.000	0.000	0.000	0.000
152	A	213	ALA	0	0.004	-0.009	14.689	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	214	GLY	0	0.026	-0.002	13.506	0.029	0.029	0.000	0.000	0.000	0.000
154	A	215	GLY	0	0.012	0.006	12.532	0.043	0.043	0.000	0.000	0.000	0.000
155	A	216	ALA	0	-0.002	0.018	10.259	-0.127	-0.127	0.000	0.000	0.000	0.000
156	A	217	GLN	0	-0.017	-0.025	10.287	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	218	ALA	0	0.087	0.045	11.334	-0.085	-0.085	0.000	0.000	0.000	0.000
158	A	219	LYS	1	0.876	0.936	11.107	0.561	0.561	0.000	0.000	0.000	0.000
159	A	220	ASN	0	-0.026	-0.006	7.282	-0.282	-0.282	0.000	0.000	0.000	0.000
160	A	221	ILE	0	0.032	0.023	8.314	-0.045	-0.045	0.000	0.000	0.000	0.000
161	A	222	PHE	0	-0.024	-0.015	8.762	0.009	0.009	0.000	0.000	0.000	0.000
162	A	223	TRP	0	-0.003	-0.003	12.684	0.032	0.032	0.000	0.000	0.000	0.000
163	A	224	GLN	0	0.027	0.020	15.722	-0.021	-0.021	0.000	0.000	0.000	0.000
164	A	225	THR	0	-0.017	-0.029	17.383	0.027	0.027	0.000	0.000	0.000	0.000
165	A	226	ALA	0	0.018	0.012	20.901	-0.010	-0.010	0.000	0.000	0.000	0.000
166	A	227	GLY	0	0.025	0.018	23.706	0.010	0.010	0.000	0.000	0.000	0.000
167	A	228	ALA	0	-0.052	-0.011	25.019	-0.015	-0.015	0.000	0.000	0.000	0.000
168	A	229	VAL	0	0.045	0.017	22.387	0.010	0.010	0.000	0.000	0.000	0.000
169	A	230	THR	0	-0.046	-0.029	25.475	0.000	0.000	0.000	0.000	0.000	0.000
170	A	231	LEU	0	0.015	0.011	23.212	0.012	0.012	0.000	0.000	0.000	0.000
171	A	232	GLY	0	0.029	0.008	27.116	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	233	SER	0	0.004	0.004	29.486	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	234	THR	0	0.017	-0.009	31.013	0.010	0.010	0.000	0.000	0.000	0.000
174	A	235	SER	0	-0.070	-0.010	26.286	0.002	0.002	0.000	0.000	0.000	0.000
175	A	236	HIS	0	-0.033	-0.021	21.031	-0.009	-0.009	0.000	0.000	0.000	0.000
176	A	237	PHE	0	0.040	0.000	18.335	0.022	0.022	0.000	0.000	0.000	0.000
177	A	238	GLU	-1	-0.751	-0.876	16.259	-0.131	-0.131	0.000	0.000	0.000	0.000
178	A	239	GLY	0	0.018	0.010	14.924	0.002	0.002	0.000	0.000	0.000	0.000
179	A	240	ASN	0	-0.031	-0.011	13.292	0.074	0.074	0.000	0.000	0.000	0.000
180	A	241	ILE	0	0.001	0.007	16.109	-0.009	-0.009	0.000	0.000	0.000	0.000
181	A	242	LEU	0	0.002	-0.004	15.443	0.001	0.001	0.000	0.000	0.000	0.000
182	A	243	SER	0	0.030	0.010	19.333	0.001	0.001	0.000	0.000	0.000	0.000
183	A	244	GLN	0	-0.023	0.001	22.525	-0.020	-0.020	0.000	0.000	0.000	0.000
184	A	245	THR	0	-0.016	-0.016	24.707	0.022	0.022	0.000	0.000	0.000	0.000
185	A	246	GLY	0	0.027	0.015	26.863	-0.010	-0.010	0.000	0.000	0.000	0.000
186	A	247	ILE	0	-0.011	-0.008	22.997	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	248	ASN	0	-0.015	0.021	26.834	0.001	0.001	0.000	0.000	0.000	0.000
188	A	249	MET	0	-0.001	0.022	26.061	0.001	0.001	0.000	0.000	0.000	0.000
189	A	250	LYS	1	0.891	0.949	29.575	0.080	0.080	0.000	0.000	0.000	0.000
190	A	251	THR	0	0.036	-0.002	31.778	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	252	ALA	0	0.022	0.008	32.638	0.007	0.007	0.000	0.000	0.000	0.000
192	A	253	ALA	0	-0.052	0.016	27.691	0.004	0.004	0.000	0.000	0.000	0.000
193	A	254	SER	0	-0.014	-0.045	25.316	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	255	ILE	0	-0.033	-0.020	20.402	0.006	0.006	0.000	0.000	0.000	0.000
195	A	256	ASN	0	-0.016	0.006	18.250	-0.024	-0.024	0.000	0.000	0.000	0.000
196	A	257	GLY	0	0.023	-0.017	17.908	-0.014	-0.014	0.000	0.000	0.000	0.000
197	A	258	ARG	1	0.836	0.919	15.510	0.475	0.475	0.000	0.000	0.000	0.000
198	A	259	MET	0	-0.036	-0.011	20.024	0.001	0.001	0.000	0.000	0.000	0.000
199	A	260	MET	0	-0.013	-0.012	17.149	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	261	ALA	0	0.025	0.012	22.464	-0.007	-0.007	0.000	0.000	0.000	0.000
201	A	262	GLN	0	0.034	0.005	22.549	0.022	0.022	0.000	0.000	0.000	0.000
202	A	263	THR	0	-0.016	0.008	26.702	0.009	0.009	0.000	0.000	0.000	0.000
203	A	264	ALA	0	0.023	0.008	29.810	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	265	VAL	0	0.025	0.011	26.928	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	266	THR	0	-0.078	-0.065	29.586	0.011	0.011	0.000	0.000	0.000	0.000
206	A	267	LEU	0	0.054	0.004	28.662	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	268	GLN	0	-0.008	-0.018	32.291	0.010	0.010	0.000	0.000	0.000	0.000
208	A	269	MET	0	-0.012	-0.001	33.791	0.006	0.006	0.000	0.000	0.000	0.000
209	A	270	ASN	0	0.020	0.011	29.046	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	271	THR	0	0.021	0.017	27.119	0.000	0.000	0.000	0.000	0.000	0.000
211	A	272	VAL	0	-0.012	-0.019	24.537	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	273	THR	0	0.010	-0.001	22.036	0.010	0.010	0.000	0.000	0.000	0.000
213	A	274	ILE	0	0.000	0.016	20.206	-0.011	-0.011	0.000	0.000	0.000	0.000
214	A	275	PRO	0	-0.034	0.000	16.225	0.010	0.010	0.000	0.000	0.000	0.000
215	A	276	GLN	0	-0.015	0.003	15.647	-0.055	-0.055	0.000	0.000	0.000	0.000

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