FMO DATABASE

FMODB ID: 53K9Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2326292.884928
FMO2-HF: Nuclear repulsion	2247794.587649
FMO2-HF: Total energy	-78498.297279
FMO2-MP2: Total energy	-78725.400094

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.
-1.741	1.105	0.098	-1.127	-1.816	-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 : -0.023 / q_NPA : -0.027

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	-0.865	-0.932	3.163	-5.801	-3.684	0.081	-1.010	-1.189	-0.003
4	A	64	LEU	0	0.011	0.006	5.138	0.865	0.921	-0.001	0.000	-0.054	0.000
5	A	65	VAL	0	-0.022	0.004	7.037	-0.017	-0.017	0.000	0.000	0.000	0.000
6	A	66	ASN	0	-0.001	-0.005	10.698	0.128	0.128	0.000	0.000	0.000	0.000
7	A	67	LEU	0	0.022	0.005	12.948	0.051	0.051	0.000	0.000	0.000	0.000
8	A	68	GLY	0	0.018	0.018	16.244	0.043	0.043	0.000	0.000	0.000	0.000
9	A	69	VAL	0	-0.018	-0.028	18.522	0.016	0.016	0.000	0.000	0.000	0.000
10	A	70	ALA	0	0.027	0.013	19.744	0.025	0.025	0.000	0.000	0.000	0.000
11	A	71	ALA	0	-0.025	-0.001	17.215	0.024	0.024	0.000	0.000	0.000	0.000
12	A	72	ASN	0	-0.031	-0.015	18.766	0.031	0.031	0.000	0.000	0.000	0.000
13	A	73	PHE	0	-0.032	-0.004	21.985	0.018	0.018	0.000	0.000	0.000	0.000
14	A	74	ALA	0	0.012	0.012	21.977	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	75	ILE	0	-0.016	-0.017	23.636	0.008	0.008	0.000	0.000	0.000	0.000
16	A	76	LEU	0	-0.009	0.000	23.295	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	77	SER	0	-0.035	-0.035	25.581	0.001	0.001	0.000	0.000	0.000	0.000
18	A	78	LYS	1	0.948	0.984	26.694	0.099	0.099	0.000	0.000	0.000	0.000
19	A	79	THR	0	-0.030	-0.034	30.283	0.001	0.001	0.000	0.000	0.000	0.000
20	A	80	GLY	0	0.046	0.027	32.144	0.006	0.006	0.000	0.000	0.000	0.000
21	A	81	ILE	0	-0.050	-0.004	29.561	0.000	0.000	0.000	0.000	0.000	0.000
22	A	82	THR	0	0.006	0.002	32.809	0.000	0.000	0.000	0.000	0.000	0.000
23	A	83	ASP	-1	-0.743	-0.826	34.015	0.010	0.010	0.000	0.000	0.000	0.000
24	A	84	VAL	0	-0.029	0.004	36.028	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	85	TYR	0	-0.020	-0.025	37.642	0.004	0.004	0.000	0.000	0.000	0.000
26	A	86	LYS	1	0.811	0.902	36.832	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	87	SER	0	0.004	-0.035	32.583	0.007	0.007	0.000	0.000	0.000	0.000
28	A	88	ALA	0	-0.051	-0.033	32.120	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	89	ILE	0	0.009	0.007	27.463	0.005	0.005	0.000	0.000	0.000	0.000
30	A	90	THR	0	-0.025	-0.006	25.892	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	91	GLY	0	0.043	0.014	24.965	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	92	ASP	-1	-0.789	-0.860	25.771	-0.079	-0.079	0.000	0.000	0.000	0.000
33	A	93	VAL	0	-0.014	-0.022	26.481	0.001	0.001	0.000	0.000	0.000	0.000
34	A	94	GLY	0	0.035	0.009	28.681	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	95	ALA	0	-0.007	0.000	29.238	0.000	0.000	0.000	0.000	0.000	0.000
36	A	96	SER	0	0.019	0.018	30.283	0.001	0.001	0.000	0.000	0.000	0.000
37	A	97	PRO	0	0.025	0.006	30.693	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	98	ILE	0	-0.055	-0.021	33.755	0.004	0.004	0.000	0.000	0.000	0.000
39	A	99	THR	0	0.024	-0.007	35.797	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	100	GLY	0	0.034	0.015	36.825	0.003	0.003	0.000	0.000	0.000	0.000
41	A	101	ALA	0	-0.035	-0.029	37.910	0.003	0.003	0.000	0.000	0.000	0.000
42	A	102	ALA	0	-0.025	0.001	36.417	0.004	0.004	0.000	0.000	0.000	0.000
43	A	103	ILE	0	-0.018	0.000	33.281	0.001	0.001	0.000	0.000	0.000	0.000
44	A	104	LEU	0	-0.013	-0.018	35.841	0.001	0.001	0.000	0.000	0.000	0.000
45	A	105	LEU	0	-0.012	0.010	32.496	0.004	0.004	0.000	0.000	0.000	0.000
46	A	106	LYS	1	0.931	0.959	36.646	0.007	0.007	0.000	0.000	0.000	0.000
47	A	107	CYS	0	-0.004	-0.020	37.156	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	108	ASP	-1	-0.763	-0.847	36.667	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	109	GLH	0	-0.065	-0.066	34.538	0.003	0.003	0.000	0.000	0.000	0.000
50	A	110	VAL	0	-0.018	-0.003	30.594	0.002	0.002	0.000	0.000	0.000	0.000
51	A	111	THR	0	0.005	0.017	30.084	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	112	GLY	0	0.011	-0.012	29.244	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	113	THR	0	-0.038	-0.023	29.780	0.005	0.005	0.000	0.000	0.000	0.000
54	A	114	ILE	0	0.011	0.008	30.588	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	115	PHE	0	0.004	-0.004	29.669	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	116	SER	0	0.020	0.006	32.934	0.002	0.002	0.000	0.000	0.000	0.000
57	A	117	VAL	0	0.013	0.001	33.821	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	118	ASP	-1	-0.782	-0.884	35.954	-0.051	-0.051	0.000	0.000	0.000	0.000
59	A	119	ALA	0	0.029	0.016	39.584	0.000	0.000	0.000	0.000	0.000	0.000
60	A	120	ALA	0	-0.023	0.006	41.412	0.003	0.003	0.000	0.000	0.000	0.000
61	A	121	GLY	0	0.050	0.016	38.954	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	122	PRO	0	-0.012	-0.006	36.987	0.002	0.002	0.000	0.000	0.000	0.000
63	A	123	ALA	0	-0.002	-0.006	40.038	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	125	LYS	1	0.836	0.949	36.213	0.043	0.043	0.000	0.000	0.000	0.000
65	A	126	ILE	0	0.016	0.005	34.373	0.000	0.000	0.000	0.000	0.000	0.000
66	A	127	THR	0	-0.052	-0.054	35.508	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	128	ASP	-1	-0.798	-0.893	32.268	-0.108	-0.108	0.000	0.000	0.000	0.000
68	A	129	ALA	0	0.046	0.020	32.796	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	130	SER	0	-0.060	-0.016	32.085	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	131	ARG	1	0.873	0.936	25.603	0.111	0.111	0.000	0.000	0.000	0.000
71	A	132	LEU	0	-0.016	0.000	27.433	-0.010	-0.010	0.000	0.000	0.000	0.000
72	A	133	THR	0	-0.029	-0.033	27.954	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	134	THR	0	-0.034	-0.020	24.382	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	135	ALA	0	0.003	0.011	23.462	-0.017	-0.017	0.000	0.000	0.000	0.000
75	A	136	VAL	0	0.002	-0.011	23.317	-0.008	-0.008	0.000	0.000	0.000	0.000
76	A	137	GLY	0	0.006	0.010	24.426	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	138	ASP	-1	-0.812	-0.915	19.706	-0.287	-0.287	0.000	0.000	0.000	0.000
78	A	139	MET	0	-0.045	-0.011	19.335	-0.019	-0.019	0.000	0.000	0.000	0.000
79	A	140	GLN	0	-0.090	-0.043	20.294	0.014	0.014	0.000	0.000	0.000	0.000
80	A	141	ILE	0	0.032	0.011	17.330	-0.010	-0.010	0.000	0.000	0.000	0.000
81	A	142	ALA	0	0.013	0.007	15.784	-0.041	-0.041	0.000	0.000	0.000	0.000
82	A	143	TYR	0	-0.045	-0.032	15.891	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	144	ASP	-1	-0.812	-0.914	17.672	-0.173	-0.173	0.000	0.000	0.000	0.000
84	A	145	ASN	0	-0.029	-0.006	12.315	-0.067	-0.067	0.000	0.000	0.000	0.000
85	A	146	ALA	0	0.021	0.009	13.092	-0.049	-0.049	0.000	0.000	0.000	0.000
86	A	147	ALA	0	-0.012	-0.005	14.165	0.045	0.045	0.000	0.000	0.000	0.000
87	A	148	GLY	0	-0.020	-0.006	16.670	0.046	0.046	0.000	0.000	0.000	0.000
88	A	149	ARG	1	0.752	0.880	7.553	1.084	1.084	0.000	0.000	0.000	0.000
89	A	150	LEU	0	0.000	-0.009	12.155	0.108	0.108	0.000	0.000	0.000	0.000
90	A	151	ASN	0	-0.037	-0.025	10.632	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	152	PRO	0	-0.006	0.008	10.434	0.131	0.131	0.000	0.000	0.000	0.000
92	A	153	ASP	-1	-0.810	-0.892	7.709	2.203	2.203	0.000	0.000	0.000	0.000
93	A	154	PHE	0	-0.040	-0.016	10.329	-0.138	-0.138	0.000	0.000	0.000	0.000
94	A	155	LEU	0	0.027	0.004	13.946	-0.073	-0.073	0.000	0.000	0.000	0.000
95	A	156	ASN	0	-0.020	-0.021	17.241	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	157	LEU	0	0.042	0.035	15.561	-0.023	-0.023	0.000	0.000	0.000	0.000
97	A	158	GLY	0	-0.024	-0.028	19.062	-0.020	-0.020	0.000	0.000	0.000	0.000
98	A	159	ALA	0	0.010	0.011	22.344	-0.022	-0.022	0.000	0.000	0.000	0.000
99	A	160	GLY	0	0.064	0.044	22.732	-0.021	-0.021	0.000	0.000	0.000	0.000
100	A	161	THR	0	-0.039	-0.020	23.813	-0.014	-0.014	0.000	0.000	0.000	0.000
101	A	162	ILE	0	0.016	-0.005	18.533	0.023	0.023	0.000	0.000	0.000	0.000
102	A	163	GLY	0	0.035	0.025	21.301	0.021	0.021	0.000	0.000	0.000	0.000
103	A	164	GLY	0	-0.001	0.000	23.791	0.005	0.005	0.000	0.000	0.000	0.000
104	A	165	LYS	1	0.834	0.935	18.671	-0.303	-0.303	0.000	0.000	0.000	0.000
105	A	166	THR	0	0.019	-0.002	15.228	-0.025	-0.025	0.000	0.000	0.000	0.000
106	A	167	LEU	0	-0.045	-0.017	13.230	0.025	0.025	0.000	0.000	0.000	0.000
107	A	168	THR	0	0.085	0.047	9.648	-0.092	-0.092	0.000	0.000	0.000	0.000
108	A	169	PRO	0	-0.015	0.004	5.313	-0.219	-0.219	0.000	0.000	0.000	0.000
109	A	170	GLY	0	0.030	0.028	5.888	0.326	0.326	0.000	0.000	0.000	0.000
110	A	171	LEU	0	-0.068	-0.036	6.772	-0.542	-0.542	0.000	0.000	0.000	0.000
111	A	172	TYR	0	-0.038	-0.048	9.326	0.012	0.012	0.000	0.000	0.000	0.000
112	A	173	LYS	1	0.909	0.947	12.829	-0.147	-0.147	0.000	0.000	0.000	0.000
113	A	174	TRP	0	0.006	-0.008	15.747	0.039	0.039	0.000	0.000	0.000	0.000
114	A	175	THR	0	-0.011	-0.007	19.828	-0.024	-0.024	0.000	0.000	0.000	0.000
115	A	176	SER	0	-0.029	-0.028	22.883	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	177	THR	0	0.009	0.000	23.564	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	178	LEU	0	-0.024	0.022	18.894	0.011	0.011	0.000	0.000	0.000	0.000
118	A	179	ASN	0	-0.031	-0.020	23.243	-0.030	-0.030	0.000	0.000	0.000	0.000
119	A	180	ILE	0	0.038	0.012	20.641	0.022	0.022	0.000	0.000	0.000	0.000
120	A	181	PRO	0	-0.015	-0.014	24.353	-0.012	-0.012	0.000	0.000	0.000	0.000
121	A	182	THR	0	0.026	-0.005	26.089	-0.008	-0.008	0.000	0.000	0.000	0.000
122	A	183	ASP	-1	-0.791	-0.899	24.106	0.193	0.193	0.000	0.000	0.000	0.000
123	A	184	ILE	0	-0.049	-0.002	18.222	0.014	0.014	0.000	0.000	0.000	0.000
124	A	185	THR	0	-0.014	-0.009	16.363	-0.024	-0.024	0.000	0.000	0.000	0.000
125	A	186	ILE	0	0.005	0.011	11.723	0.037	0.037	0.000	0.000	0.000	0.000
126	A	187	SER	0	-0.040	-0.025	12.462	-0.053	-0.053	0.000	0.000	0.000	0.000
127	A	188	GLY	0	0.057	0.013	8.549	0.171	0.171	0.000	0.000	0.000	0.000
128	A	189	SER	0	-0.015	-0.043	5.872	-0.433	-0.433	0.000	0.000	0.000	0.000
129	A	190	SER	0	-0.001	-0.003	8.147	-0.020	-0.020	0.000	0.000	0.000	0.000
130	A	191	THR	0	-0.021	-0.018	4.851	-0.341	-0.341	0.000	0.000	0.000	0.000
131	A	192	ASP	-1	-0.805	-0.835	3.325	2.199	2.619	0.016	-0.088	-0.347	0.000
132	A	193	VAL	0	-0.011	-0.011	3.859	-0.749	-0.496	0.002	-0.029	-0.226	0.000
133	A	194	TRP	0	-0.041	-0.015	5.660	0.503	0.503	0.000	0.000	0.000	0.000
134	A	195	ILE	0	-0.014	-0.005	8.617	-0.201	-0.201	0.000	0.000	0.000	0.000
135	A	196	PHE	0	-0.001	0.004	10.950	0.136	0.136	0.000	0.000	0.000	0.000
136	A	197	GLN	0	0.022	0.006	14.048	0.011	0.011	0.000	0.000	0.000	0.000
137	A	198	VAL	0	-0.040	-0.023	16.444	0.046	0.046	0.000	0.000	0.000	0.000
138	A	199	ALA	0	0.025	0.005	20.123	-0.028	-0.028	0.000	0.000	0.000	0.000
139	A	200	GLY	0	0.011	0.016	23.019	-0.012	-0.012	0.000	0.000	0.000	0.000
140	A	201	ASN	0	-0.005	-0.004	24.531	-0.014	-0.014	0.000	0.000	0.000	0.000
141	A	202	LEU	0	0.016	0.012	20.314	0.014	0.014	0.000	0.000	0.000	0.000
142	A	203	ASN	0	-0.032	-0.023	24.179	-0.021	-0.021	0.000	0.000	0.000	0.000
143	A	204	MET	0	-0.010	0.008	23.479	0.023	0.023	0.000	0.000	0.000	0.000
144	A	205	SER	0	0.020	0.009	26.606	-0.015	-0.015	0.000	0.000	0.000	0.000
145	A	206	SER	0	0.002	-0.004	29.145	0.001	0.001	0.000	0.000	0.000	0.000
146	A	207	ALA	0	-0.046	-0.033	30.544	0.006	0.006	0.000	0.000	0.000	0.000
147	A	208	VAL	0	-0.035	0.014	24.781	0.007	0.007	0.000	0.000	0.000	0.000
148	A	209	ARG	1	0.916	0.947	23.556	-0.160	-0.160	0.000	0.000	0.000	0.000
149	A	210	ILE	0	-0.018	0.003	17.775	0.021	0.021	0.000	0.000	0.000	0.000
150	A	211	THR	0	-0.022	-0.007	19.215	-0.030	-0.030	0.000	0.000	0.000	0.000
151	A	212	LEU	0	-0.012	-0.001	13.984	0.039	0.039	0.000	0.000	0.000	0.000
152	A	213	ALA	0	0.029	0.004	14.422	-0.035	-0.035	0.000	0.000	0.000	0.000
153	A	214	GLY	0	0.010	-0.002	12.786	0.067	0.067	0.000	0.000	0.000	0.000
154	A	215	GLY	0	0.006	-0.004	12.054	0.025	0.025	0.000	0.000	0.000	0.000
155	A	216	ALA	0	-0.024	0.009	10.062	-0.071	-0.071	0.000	0.000	0.000	0.000
156	A	217	GLN	0	0.002	-0.020	10.622	-0.140	-0.140	0.000	0.000	0.000	0.000
157	A	218	ALA	0	0.071	0.036	11.677	-0.028	-0.028	0.000	0.000	0.000	0.000
158	A	219	LYS	1	0.861	0.924	11.476	0.014	0.014	0.000	0.000	0.000	0.000
159	A	220	ASN	0	-0.057	-0.039	7.110	-0.207	-0.207	0.000	0.000	0.000	0.000
160	A	221	ILE	0	0.027	0.026	8.591	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	222	PHE	0	-0.013	-0.004	8.705	-0.066	-0.066	0.000	0.000	0.000	0.000
162	A	223	TRP	0	0.003	0.000	13.071	0.061	0.061	0.000	0.000	0.000	0.000
163	A	224	GLN	0	0.020	0.002	16.246	-0.015	-0.015	0.000	0.000	0.000	0.000
164	A	225	THR	0	-0.009	-0.015	17.851	0.029	0.029	0.000	0.000	0.000	0.000
165	A	226	ALA	0	0.018	0.011	21.525	-0.019	-0.019	0.000	0.000	0.000	0.000
166	A	227	GLY	0	0.024	0.017	24.134	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	228	ALA	0	-0.031	-0.007	25.432	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	229	VAL	0	0.022	0.000	22.576	0.013	0.013	0.000	0.000	0.000	0.000
169	A	230	THR	0	-0.036	-0.026	25.774	-0.013	-0.013	0.000	0.000	0.000	0.000
170	A	231	LEU	0	0.003	0.004	23.724	0.012	0.012	0.000	0.000	0.000	0.000
171	A	232	GLY	0	0.040	0.016	27.883	-0.009	-0.009	0.000	0.000	0.000	0.000
172	A	233	SER	0	0.028	0.020	30.392	0.002	0.002	0.000	0.000	0.000	0.000
173	A	234	THR	0	-0.025	-0.023	31.699	0.007	0.007	0.000	0.000	0.000	0.000
174	A	235	SER	0	-0.054	-0.009	26.992	0.007	0.007	0.000	0.000	0.000	0.000
175	A	236	HIS	0	-0.003	-0.012	21.509	-0.022	-0.022	0.000	0.000	0.000	0.000
176	A	237	PHE	0	0.037	-0.008	18.644	0.023	0.023	0.000	0.000	0.000	0.000
177	A	238	GLU	-1	-0.754	-0.860	16.670	0.140	0.140	0.000	0.000	0.000	0.000
178	A	239	GLY	0	0.009	0.008	15.183	0.028	0.028	0.000	0.000	0.000	0.000
179	A	240	ASN	0	-0.052	-0.023	13.059	-0.017	-0.017	0.000	0.000	0.000	0.000
180	A	241	ILE	0	-0.016	-0.008	16.286	0.018	0.018	0.000	0.000	0.000	0.000
181	A	242	LEU	0	0.003	0.002	15.417	-0.018	-0.018	0.000	0.000	0.000	0.000
182	A	243	SER	0	0.023	0.004	19.386	0.009	0.009	0.000	0.000	0.000	0.000
183	A	244	GLN	0	0.011	0.012	22.770	-0.026	-0.026	0.000	0.000	0.000	0.000
184	A	245	THR	0	-0.026	-0.017	24.800	0.004	0.004	0.000	0.000	0.000	0.000
185	A	246	GLY	0	0.056	0.034	27.223	-0.008	-0.008	0.000	0.000	0.000	0.000
186	A	247	ILE	0	-0.020	-0.004	23.063	0.006	0.006	0.000	0.000	0.000	0.000
187	A	248	ASN	0	-0.035	0.001	26.957	-0.009	-0.009	0.000	0.000	0.000	0.000
188	A	249	MET	0	0.027	0.042	26.688	0.006	0.006	0.000	0.000	0.000	0.000
189	A	250	LYS	1	0.876	0.938	29.763	-0.037	-0.037	0.000	0.000	0.000	0.000
190	A	251	THR	0	0.047	0.005	32.487	0.002	0.002	0.000	0.000	0.000	0.000
191	A	252	ALA	0	0.031	0.017	33.461	0.007	0.007	0.000	0.000	0.000	0.000
192	A	253	ALA	0	-0.055	0.007	28.586	0.005	0.005	0.000	0.000	0.000	0.000
193	A	254	SER	0	-0.006	-0.030	25.915	-0.010	-0.010	0.000	0.000	0.000	0.000
194	A	255	ILE	0	-0.034	-0.021	20.923	0.010	0.010	0.000	0.000	0.000	0.000
195	A	256	ASN	0	-0.019	-0.003	18.184	-0.039	-0.039	0.000	0.000	0.000	0.000
196	A	257	GLY	0	0.037	-0.020	18.339	0.016	0.016	0.000	0.000	0.000	0.000
197	A	258	ARG	1	0.825	0.911	14.843	0.152	0.152	0.000	0.000	0.000	0.000
198	A	259	MET	0	-0.030	-0.009	19.962	0.003	0.003	0.000	0.000	0.000	0.000
199	A	260	MET	0	0.004	0.006	17.073	-0.014	-0.014	0.000	0.000	0.000	0.000
200	A	261	ALA	0	0.007	-0.002	22.415	0.003	0.003	0.000	0.000	0.000	0.000
201	A	262	GLN	0	-0.001	-0.008	22.745	-0.006	-0.006	0.000	0.000	0.000	0.000
202	A	263	THR	0	0.008	0.006	26.727	0.002	0.002	0.000	0.000	0.000	0.000
203	A	264	ALA	0	0.018	0.015	30.089	-0.006	-0.006	0.000	0.000	0.000	0.000
204	A	265	VAL	0	0.015	0.003	27.078	0.004	0.004	0.000	0.000	0.000	0.000
205	A	266	THR	0	-0.050	-0.045	29.931	0.002	0.002	0.000	0.000	0.000	0.000
206	A	267	LEU	0	0.013	0.006	28.900	0.005	0.005	0.000	0.000	0.000	0.000
207	A	268	GLN	0	-0.006	-0.028	32.655	0.002	0.002	0.000	0.000	0.000	0.000
208	A	269	MET	0	-0.004	0.009	34.464	0.007	0.007	0.000	0.000	0.000	0.000
209	A	270	ASN	0	-0.002	-0.002	29.648	0.000	0.000	0.000	0.000	0.000	0.000
210	A	271	THR	0	0.012	0.003	27.695	-0.005	-0.005	0.000	0.000	0.000	0.000
211	A	272	VAL	0	-0.001	-0.008	24.806	0.008	0.008	0.000	0.000	0.000	0.000
212	A	273	THR	0	-0.007	-0.008	22.550	-0.004	-0.004	0.000	0.000	0.000	0.000
213	A	274	ILE	0	0.021	0.013	19.950	0.007	0.007	0.000	0.000	0.000	0.000
214	A	275	PRO	0	-0.038	-0.003	16.219	0.007	0.007	0.000	0.000	0.000	0.000
215	A	276	GLN	0	0.000	0.024	15.894	-0.033	-0.033	0.000	0.000	0.000	0.000

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