FMO DATABASE

FMODB ID: MV1KZ

Calculation Name: 4CTI-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4CTI

Chain ID: B

ChEMBL ID:

UniProt ID: P0AEJ4

Base Structure: X-ray

Registration Date: 2023-09-19

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	238
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2599143.268584
FMO2-HF: Nuclear repulsion	2505636.277287
FMO2-HF: Total energy	-93506.991297
FMO2-MP2: Total energy	-93776.465967

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(B:281:THR)

Summations of interaction energy for fragment #1(B:281: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.
-3.233	1.174	1.7	-1.966	-4.141	-0.001

Interaction energy analysis for fragmet #1(B:281:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.059 / q_NPA : 0.016

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	B	283	PRO	0	0.033	0.000	2.615	-2.333	-0.220	0.310	-0.945	-1.478	0.002
4	B	284	ILE	0	0.051	0.033	2.421	-1.241	0.270	0.852	-0.750	-1.613	-0.002
5	B	285	ILE	0	0.037	0.037	2.493	0.054	0.736	0.539	-0.251	-0.969	-0.001
6	B	286	GLU	-1	-0.787	-0.843	5.647	0.271	0.271	0.000	0.000	0.000	0.000
7	B	287	LEU	0	-0.007	0.007	7.622	0.178	0.178	0.000	0.000	0.000	0.000
8	B	288	SER	0	-0.020	-0.015	7.402	0.181	0.181	0.000	0.000	0.000	0.000
9	B	289	ASN	0	-0.014	-0.022	8.833	0.216	0.216	0.000	0.000	0.000	0.000
10	B	290	THR	0	-0.031	-0.029	11.734	0.110	0.110	0.000	0.000	0.000	0.000
11	B	291	PHE	0	-0.028	-0.014	12.794	0.064	0.064	0.000	0.000	0.000	0.000
12	B	292	ASP	-1	-0.883	-0.947	12.859	-0.360	-0.360	0.000	0.000	0.000	0.000
13	B	293	LYS	1	0.821	0.885	15.608	0.274	0.274	0.000	0.000	0.000	0.000
14	B	294	ILE	0	-0.049	-0.024	16.436	0.030	0.030	0.000	0.000	0.000	0.000
15	B	295	ALA	0	-0.051	-0.027	18.337	0.024	0.024	0.000	0.000	0.000	0.000
16	B	296	GLU	-1	-0.851	-0.904	19.657	-0.186	-0.186	0.000	0.000	0.000	0.000
17	B	297	GLY	0	0.077	0.042	21.602	0.016	0.016	0.000	0.000	0.000	0.000
18	B	298	ASN	0	-0.010	-0.018	21.018	0.018	0.018	0.000	0.000	0.000	0.000
19	B	299	LEU	0	-0.014	-0.026	21.403	-0.015	-0.015	0.000	0.000	0.000	0.000
20	B	300	GLU	-1	-0.804	-0.893	23.230	-0.093	-0.093	0.000	0.000	0.000	0.000
21	B	301	ALA	0	-0.079	-0.028	18.779	0.004	0.004	0.000	0.000	0.000	0.000
22	B	302	GLU	-1	-0.838	-0.913	18.223	-0.141	-0.141	0.000	0.000	0.000	0.000
23	B	303	VAL	0	-0.006	0.004	13.853	-0.035	-0.035	0.000	0.000	0.000	0.000
24	B	304	PRO	0	0.009	0.014	11.303	0.036	0.036	0.000	0.000	0.000	0.000
25	B	305	HIS	0	-0.029	-0.055	8.896	0.038	0.038	0.000	0.000	0.000	0.000
26	B	306	GLN	0	-0.005	-0.015	11.299	0.022	0.022	0.000	0.000	0.000	0.000
27	B	307	ASN	0	-0.044	-0.017	14.250	-0.001	-0.001	0.000	0.000	0.000	0.000
28	B	308	ARG	1	0.808	0.870	6.487	-0.227	-0.227	0.000	0.000	0.000	0.000
29	B	309	ALA	0	-0.020	-0.015	12.399	-0.024	-0.024	0.000	0.000	0.000	0.000
30	B	310	ASP	-1	-0.755	-0.854	8.158	0.033	0.033	0.000	0.000	0.000	0.000
31	B	311	GLU	-1	-0.867	-0.947	7.222	-0.190	-0.190	0.000	0.000	0.000	0.000
32	B	312	ILE	0	-0.029	-0.009	3.901	-0.239	-0.138	-0.001	-0.020	-0.081	0.000
33	B	313	GLY	0	0.051	0.038	7.724	0.008	0.008	0.000	0.000	0.000	0.000
34	B	314	ILE	0	-0.052	-0.024	11.316	0.009	0.009	0.000	0.000	0.000	0.000
35	B	315	LEU	0	0.014	0.014	7.895	0.011	0.011	0.000	0.000	0.000	0.000
36	B	316	ALA	0	0.056	0.041	10.855	0.021	0.021	0.000	0.000	0.000	0.000
37	B	317	LYS	1	0.945	0.965	12.308	0.128	0.128	0.000	0.000	0.000	0.000
38	B	318	SER	0	-0.120	-0.061	13.944	0.022	0.022	0.000	0.000	0.000	0.000
39	B	319	ILE	0	0.048	0.019	11.559	0.022	0.022	0.000	0.000	0.000	0.000
40	B	320	GLU	-1	-0.724	-0.808	15.910	-0.127	-0.127	0.000	0.000	0.000	0.000
41	B	321	ARG	1	0.894	0.951	18.052	0.129	0.129	0.000	0.000	0.000	0.000
42	B	322	LEU	0	-0.032	-0.014	18.258	0.017	0.017	0.000	0.000	0.000	0.000
43	B	323	ARG	1	0.856	0.902	19.371	0.159	0.159	0.000	0.000	0.000	0.000
44	B	324	ARG	1	0.851	0.898	20.811	0.120	0.120	0.000	0.000	0.000	0.000
45	B	325	SER	0	-0.057	-0.015	23.883	0.012	0.012	0.000	0.000	0.000	0.000
46	B	326	LEU	0	0.024	0.001	21.891	0.008	0.008	0.000	0.000	0.000	0.000
47	B	327	LYS	1	0.802	0.876	25.335	0.092	0.092	0.000	0.000	0.000	0.000
48	B	328	GLN	0	-0.066	-0.030	27.041	0.005	0.005	0.000	0.000	0.000	0.000
49	B	329	LEU	0	0.059	0.023	28.353	0.005	0.005	0.000	0.000	0.000	0.000
50	B	330	ALA	0	-0.020	0.018	29.023	0.004	0.004	0.000	0.000	0.000	0.000
51	B	331	ASP	-1	-0.785	-0.871	30.464	-0.072	-0.072	0.000	0.000	0.000	0.000
52	B	332	ASP	-1	-0.851	-0.913	32.934	-0.053	-0.053	0.000	0.000	0.000	0.000
53	B	333	ARG	1	0.817	0.874	29.178	0.082	0.082	0.000	0.000	0.000	0.000
54	B	334	THR	0	-0.008	-0.010	33.958	0.003	0.003	0.000	0.000	0.000	0.000
55	B	335	LEU	0	-0.009	-0.005	36.638	0.004	0.004	0.000	0.000	0.000	0.000
56	B	336	LEU	0	-0.014	-0.013	38.844	0.003	0.003	0.000	0.000	0.000	0.000
57	B	337	MET	0	-0.005	0.005	39.046	0.003	0.003	0.000	0.000	0.000	0.000
58	B	338	ALA	0	-0.003	0.018	40.881	0.002	0.002	0.000	0.000	0.000	0.000
59	B	339	GLY	0	0.000	0.007	42.656	0.002	0.002	0.000	0.000	0.000	0.000
60	B	340	VAL	0	0.045	0.011	44.480	0.002	0.002	0.000	0.000	0.000	0.000
61	B	341	SER	0	-0.004	-0.021	44.091	0.001	0.001	0.000	0.000	0.000	0.000
62	B	342	HIS	0	-0.012	-0.002	46.786	0.001	0.001	0.000	0.000	0.000	0.000
63	B	343	ASP	-1	-0.928	-0.971	48.684	-0.029	-0.029	0.000	0.000	0.000	0.000
64	B	344	LEU	0	-0.035	-0.028	48.048	0.002	0.002	0.000	0.000	0.000	0.000
65	B	345	ARG	1	0.891	0.930	48.052	0.033	0.033	0.000	0.000	0.000	0.000
66	B	346	THR	0	-0.046	0.002	53.029	0.002	0.002	0.000	0.000	0.000	0.000
67	B	347	PRO	0	-0.068	-0.040	54.518	0.001	0.001	0.000	0.000	0.000	0.000
68	B	348	LEU	0	0.062	0.035	54.014	0.001	0.001	0.000	0.000	0.000	0.000
69	B	349	THR	0	0.005	-0.008	56.402	0.001	0.001	0.000	0.000	0.000	0.000
70	B	350	ARG	1	0.894	0.942	58.554	0.022	0.022	0.000	0.000	0.000	0.000
71	B	351	ILE	0	0.004	0.005	60.033	0.001	0.001	0.000	0.000	0.000	0.000
72	B	352	ARG	1	0.789	0.872	60.939	0.020	0.020	0.000	0.000	0.000	0.000
73	B	353	LEU	0	-0.035	-0.010	62.565	0.000	0.000	0.000	0.000	0.000	0.000
74	B	354	ALA	0	-0.024	-0.015	65.144	0.001	0.001	0.000	0.000	0.000	0.000
75	B	355	THR	0	0.020	-0.022	65.890	0.001	0.001	0.000	0.000	0.000	0.000
76	B	356	GLU	-1	-0.891	-0.911	67.127	-0.017	-0.017	0.000	0.000	0.000	0.000
77	B	357	MET	0	-0.109	-0.059	69.817	0.000	0.000	0.000	0.000	0.000	0.000
78	B	358	MET	0	-0.064	0.001	70.140	0.000	0.000	0.000	0.000	0.000	0.000
79	B	359	SER	0	-0.045	-0.045	73.440	0.000	0.000	0.000	0.000	0.000	0.000
80	B	360	GLU	-1	-0.839	-0.937	76.081	-0.013	-0.013	0.000	0.000	0.000	0.000
81	B	361	GLN	0	-0.108	-0.062	77.903	0.000	0.000	0.000	0.000	0.000	0.000
82	B	362	ASP	-1	-0.842	-0.888	73.873	-0.014	-0.014	0.000	0.000	0.000	0.000
83	B	363	GLY	0	0.032	0.019	73.271	-0.001	-0.001	0.000	0.000	0.000	0.000
84	B	364	TYR	0	0.015	0.001	71.895	-0.001	-0.001	0.000	0.000	0.000	0.000
85	B	365	LEU	0	-0.006	0.008	70.216	-0.001	-0.001	0.000	0.000	0.000	0.000
86	B	366	ALA	0	0.039	0.014	68.564	-0.001	-0.001	0.000	0.000	0.000	0.000
87	B	367	GLU	-1	-0.919	-0.944	67.336	-0.018	-0.018	0.000	0.000	0.000	0.000
88	B	368	SER	0	-0.043	-0.032	66.058	-0.001	-0.001	0.000	0.000	0.000	0.000
89	B	369	ILE	0	0.051	0.023	63.800	-0.001	-0.001	0.000	0.000	0.000	0.000
90	B	370	ASN	0	-0.003	0.011	62.740	-0.001	-0.001	0.000	0.000	0.000	0.000
91	B	371	LYS	1	0.877	0.931	61.462	0.018	0.018	0.000	0.000	0.000	0.000
92	B	372	ASP	-1	-0.855	-0.924	59.834	-0.021	-0.021	0.000	0.000	0.000	0.000
93	B	373	ILE	0	-0.053	-0.026	58.005	-0.001	-0.001	0.000	0.000	0.000	0.000
94	B	374	GLU	-1	-0.850	-0.931	56.948	-0.023	-0.023	0.000	0.000	0.000	0.000
95	B	375	GLU	-1	-0.945	-0.963	54.575	-0.027	-0.027	0.000	0.000	0.000	0.000
96	B	376	CYS	0	-0.051	-0.037	53.676	-0.001	-0.001	0.000	0.000	0.000	0.000
97	B	377	ASN	0	-0.010	-0.016	52.399	-0.002	-0.002	0.000	0.000	0.000	0.000
98	B	378	ALA	0	0.013	0.019	51.170	-0.002	-0.002	0.000	0.000	0.000	0.000
99	B	379	ILE	0	-0.025	-0.003	48.936	-0.002	-0.002	0.000	0.000	0.000	0.000
100	B	380	ILE	0	-0.018	-0.010	47.654	-0.002	-0.002	0.000	0.000	0.000	0.000
101	B	381	GLU	-1	-0.783	-0.891	46.605	-0.035	-0.035	0.000	0.000	0.000	0.000
102	B	382	GLN	0	0.004	0.006	44.462	-0.002	-0.002	0.000	0.000	0.000	0.000
103	B	383	PHE	0	-0.026	-0.015	40.886	-0.003	-0.003	0.000	0.000	0.000	0.000
104	B	384	ILE	0	-0.004	-0.009	41.714	-0.003	-0.003	0.000	0.000	0.000	0.000
105	B	385	ASP	-1	-0.802	-0.878	41.254	-0.046	-0.046	0.000	0.000	0.000	0.000
106	B	386	TYR	0	0.001	0.010	34.138	-0.001	-0.001	0.000	0.000	0.000	0.000
107	B	387	LEU	0	-0.015	-0.010	37.065	-0.004	-0.004	0.000	0.000	0.000	0.000
108	B	388	ARG	1	0.830	0.901	36.690	0.041	0.041	0.000	0.000	0.000	0.000
109	B	389	THR	0	-0.078	-0.035	35.711	-0.001	-0.001	0.000	0.000	0.000	0.000
110	B	390	GLY	0	-0.010	0.006	33.589	-0.002	-0.002	0.000	0.000	0.000	0.000
111	B	391	GLN	0	-0.067	-0.037	27.815	0.002	0.002	0.000	0.000	0.000	0.000
112	B	392	GLU	-1	-0.791	-0.880	25.954	-0.091	-0.091	0.000	0.000	0.000	0.000
113	B	393	MET	0	-0.042	-0.019	23.994	-0.007	-0.007	0.000	0.000	0.000	0.000
114	B	394	PRO	0	-0.037	-0.013	23.299	-0.011	-0.011	0.000	0.000	0.000	0.000
115	B	395	MET	0	-0.035	-0.004	22.426	0.005	0.005	0.000	0.000	0.000	0.000
116	B	396	GLU	-1	-0.921	-0.949	23.189	-0.096	-0.096	0.000	0.000	0.000	0.000
117	B	397	MET	0	-0.060	-0.028	20.873	0.000	0.000	0.000	0.000	0.000	0.000
118	B	398	ALA	0	0.015	0.004	25.457	0.005	0.005	0.000	0.000	0.000	0.000
119	B	399	ASP	-1	-0.752	-0.872	29.211	-0.058	-0.058	0.000	0.000	0.000	0.000
120	B	400	LEU	0	0.033	0.001	31.830	0.001	0.001	0.000	0.000	0.000	0.000
121	B	401	ASN	0	0.003	-0.012	33.534	0.004	0.004	0.000	0.000	0.000	0.000
122	B	402	ALA	0	-0.014	0.003	35.035	0.003	0.003	0.000	0.000	0.000	0.000
123	B	403	VAL	0	-0.007	-0.003	33.768	0.002	0.002	0.000	0.000	0.000	0.000
124	B	404	LEU	0	-0.015	-0.006	36.753	0.002	0.002	0.000	0.000	0.000	0.000
125	B	405	GLY	0	0.017	0.010	39.244	0.002	0.002	0.000	0.000	0.000	0.000
126	B	406	GLU	-1	-0.869	-0.939	37.298	-0.051	-0.051	0.000	0.000	0.000	0.000
127	B	407	VAL	0	-0.040	-0.012	40.062	0.001	0.001	0.000	0.000	0.000	0.000
128	B	408	ILE	0	0.011	0.002	42.738	0.002	0.002	0.000	0.000	0.000	0.000
129	B	409	ALA	0	-0.073	-0.030	44.713	0.002	0.002	0.000	0.000	0.000	0.000
130	B	410	ALA	0	-0.062	-0.029	45.843	0.001	0.001	0.000	0.000	0.000	0.000
131	B	411	GLU	-1	-0.947	-0.974	47.699	-0.031	-0.031	0.000	0.000	0.000	0.000
132	B	412	SER	0	-0.083	-0.030	49.712	0.001	0.001	0.000	0.000	0.000	0.000
133	B	413	GLY	0	0.080	0.031	51.429	0.000	0.000	0.000	0.000	0.000	0.000
134	B	414	TYR	0	-0.084	-0.060	53.938	0.001	0.001	0.000	0.000	0.000	0.000
135	B	415	GLU	-1	-0.879	-0.896	57.482	-0.020	-0.020	0.000	0.000	0.000	0.000
136	B	416	ARG	1	0.745	0.877	55.834	0.022	0.022	0.000	0.000	0.000	0.000
137	B	417	GLU	-1	-0.797	-0.920	53.541	-0.025	-0.025	0.000	0.000	0.000	0.000
138	B	418	ILE	0	-0.083	-0.035	47.108	-0.001	-0.001	0.000	0.000	0.000	0.000
139	B	419	GLU	-1	-0.891	-0.943	50.084	-0.024	-0.024	0.000	0.000	0.000	0.000
140	B	420	THR	0	-0.023	-0.014	45.395	-0.001	-0.001	0.000	0.000	0.000	0.000
141	B	421	ALA	0	-0.041	-0.027	44.966	0.001	0.001	0.000	0.000	0.000	0.000
142	B	422	LEU	0	0.016	0.004	40.364	-0.001	-0.001	0.000	0.000	0.000	0.000
143	B	423	TYR	0	0.008	0.000	34.060	0.002	0.002	0.000	0.000	0.000	0.000
144	B	424	PRO	0	-0.087	-0.020	37.313	0.001	0.001	0.000	0.000	0.000	0.000
145	B	425	GLY	0	0.025	-0.017	37.052	0.000	0.000	0.000	0.000	0.000	0.000
146	B	426	SER	0	-0.037	-0.021	33.007	0.001	0.001	0.000	0.000	0.000	0.000
147	B	427	ILE	0	-0.006	0.001	30.799	0.001	0.001	0.000	0.000	0.000	0.000
148	B	428	GLU	-1	-0.912	-0.941	27.059	-0.072	-0.072	0.000	0.000	0.000	0.000
149	B	429	VAL	0	-0.016	-0.014	26.091	-0.003	-0.003	0.000	0.000	0.000	0.000
150	B	430	LYS	1	0.986	0.982	19.229	0.173	0.173	0.000	0.000	0.000	0.000
151	B	431	MET	0	-0.044	-0.025	24.625	0.004	0.004	0.000	0.000	0.000	0.000
152	B	432	HIS	0	0.095	0.045	27.050	-0.009	-0.009	0.000	0.000	0.000	0.000
153	B	433	PRO	0	0.011	0.007	29.379	0.006	0.006	0.000	0.000	0.000	0.000
154	B	434	LEU	0	-0.018	-0.010	32.515	0.005	0.005	0.000	0.000	0.000	0.000
155	B	435	SER	0	-0.007	-0.014	31.513	0.005	0.005	0.000	0.000	0.000	0.000
156	B	436	ILE	0	0.043	0.013	31.375	0.004	0.004	0.000	0.000	0.000	0.000
157	B	437	LYS	1	0.846	0.921	34.570	0.059	0.059	0.000	0.000	0.000	0.000
158	B	438	ARG	1	0.824	0.893	37.414	0.054	0.054	0.000	0.000	0.000	0.000
159	B	439	ALA	0	0.009	0.010	36.508	0.003	0.003	0.000	0.000	0.000	0.000
160	B	440	VAL	0	0.043	0.009	37.607	0.003	0.003	0.000	0.000	0.000	0.000
161	B	441	ALA	0	0.022	0.015	40.129	0.003	0.003	0.000	0.000	0.000	0.000
162	B	442	ASN	0	-0.047	-0.025	41.583	0.003	0.003	0.000	0.000	0.000	0.000
163	B	443	MET	0	-0.064	-0.028	39.574	0.001	0.001	0.000	0.000	0.000	0.000
164	B	444	VAL	0	0.019	0.016	43.564	0.002	0.002	0.000	0.000	0.000	0.000
165	B	445	VAL	0	0.055	0.029	46.126	0.002	0.002	0.000	0.000	0.000	0.000
166	B	446	ASN	0	-0.031	-0.016	46.393	0.002	0.002	0.000	0.000	0.000	0.000
167	B	447	ALA	0	0.009	0.011	47.710	0.001	0.001	0.000	0.000	0.000	0.000
168	B	448	ALA	0	0.045	0.013	49.383	0.001	0.001	0.000	0.000	0.000	0.000
169	B	449	ARG	1	0.825	0.923	48.149	0.033	0.033	0.000	0.000	0.000	0.000
170	B	450	TYR	0	-0.070	-0.046	50.301	0.000	0.000	0.000	0.000	0.000	0.000
171	B	451	GLY	0	0.049	0.030	52.732	0.001	0.001	0.000	0.000	0.000	0.000
172	B	452	ASN	0	-0.106	-0.044	53.929	0.001	0.001	0.000	0.000	0.000	0.000
173	B	453	GLY	0	0.020	-0.035	56.052	0.001	0.001	0.000	0.000	0.000	0.000
174	B	454	TRP	0	-0.130	-0.043	50.929	-0.001	-0.001	0.000	0.000	0.000	0.000
175	B	455	ILE	0	0.026	0.005	47.572	-0.001	-0.001	0.000	0.000	0.000	0.000
176	B	456	LYS	1	0.834	0.935	44.428	0.032	0.032	0.000	0.000	0.000	0.000
177	B	457	VAL	0	0.004	-0.007	42.524	-0.002	-0.002	0.000	0.000	0.000	0.000
178	B	458	SER	0	-0.046	-0.021	42.218	0.001	0.001	0.000	0.000	0.000	0.000
179	B	459	SER	0	-0.005	-0.017	37.026	-0.002	-0.002	0.000	0.000	0.000	0.000
180	B	460	GLY	0	0.003	-0.002	36.549	0.003	0.003	0.000	0.000	0.000	0.000
181	B	461	THR	0	-0.032	-0.020	31.397	-0.005	-0.005	0.000	0.000	0.000	0.000
182	B	462	GLU	-1	-0.855	-0.920	31.450	-0.040	-0.040	0.000	0.000	0.000	0.000
183	B	463	PRO	0	-0.043	-0.044	28.898	-0.004	-0.004	0.000	0.000	0.000	0.000
184	B	464	ASN	0	-0.028	-0.010	24.213	0.001	0.001	0.000	0.000	0.000	0.000
185	B	465	ARG	1	0.890	0.967	26.440	0.051	0.051	0.000	0.000	0.000	0.000
186	B	466	ALA	0	0.101	0.067	29.210	0.006	0.006	0.000	0.000	0.000	0.000
187	B	467	TRP	0	-0.051	-0.030	31.260	-0.001	-0.001	0.000	0.000	0.000	0.000
188	B	468	PHE	0	0.029	0.012	34.491	0.002	0.002	0.000	0.000	0.000	0.000
189	B	469	GLN	0	-0.020	-0.026	37.524	0.000	0.000	0.000	0.000	0.000	0.000
190	B	470	VAL	0	0.002	0.019	40.851	0.001	0.001	0.000	0.000	0.000	0.000
191	B	471	GLU	-1	-0.807	-0.897	43.998	-0.032	-0.032	0.000	0.000	0.000	0.000
192	B	472	ASP	-1	-0.780	-0.894	47.220	-0.028	-0.028	0.000	0.000	0.000	0.000
193	B	473	ASP	-1	-0.786	-0.891	50.863	-0.023	-0.023	0.000	0.000	0.000	0.000
194	B	474	GLY	0	0.023	0.029	53.382	0.001	0.001	0.000	0.000	0.000	0.000
195	B	475	PRO	0	-0.079	-0.038	53.777	0.000	0.000	0.000	0.000	0.000	0.000
196	B	476	GLY	0	0.070	0.029	50.968	-0.001	-0.001	0.000	0.000	0.000	0.000
197	B	477	ILE	0	-0.056	-0.039	47.569	0.001	0.001	0.000	0.000	0.000	0.000
198	B	478	ALA	0	-0.009	0.001	50.430	0.000	0.000	0.000	0.000	0.000	0.000
199	B	479	PRO	0	-0.023	-0.019	51.853	0.000	0.000	0.000	0.000	0.000	0.000
200	B	480	GLU	-1	-0.978	-0.985	50.028	-0.021	-0.021	0.000	0.000	0.000	0.000
201	B	481	GLN	0	-0.001	0.014	43.708	0.000	0.000	0.000	0.000	0.000	0.000
202	B	501	THR	0	0.001	-0.007	44.084	0.001	0.001	0.000	0.000	0.000	0.000
203	B	502	GLY	0	0.052	0.026	46.495	0.000	0.000	0.000	0.000	0.000	0.000
204	B	503	LEU	0	0.007	-0.005	43.330	-0.002	-0.002	0.000	0.000	0.000	0.000
205	B	504	GLY	0	0.044	0.018	43.231	-0.002	-0.002	0.000	0.000	0.000	0.000
206	B	505	LEU	0	0.074	0.024	42.182	-0.002	-0.002	0.000	0.000	0.000	0.000
207	B	506	ALA	0	-0.009	0.008	40.312	-0.002	-0.002	0.000	0.000	0.000	0.000
208	B	507	ILE	0	-0.047	-0.017	38.571	-0.003	-0.003	0.000	0.000	0.000	0.000
209	B	508	VAL	0	-0.008	0.000	37.225	-0.004	-0.004	0.000	0.000	0.000	0.000
210	B	509	GLN	0	-0.047	-0.033	34.515	0.000	0.000	0.000	0.000	0.000	0.000
211	B	510	ARG	1	0.983	0.993	33.301	0.060	0.060	0.000	0.000	0.000	0.000
212	B	511	ILE	0	-0.030	0.002	32.498	-0.006	-0.006	0.000	0.000	0.000	0.000
213	B	512	VAL	0	0.025	0.003	31.408	-0.006	-0.006	0.000	0.000	0.000	0.000
214	B	513	ASP	-1	-0.868	-0.918	30.217	-0.074	-0.074	0.000	0.000	0.000	0.000
215	B	514	ASN	0	-0.058	-0.042	28.208	-0.007	-0.007	0.000	0.000	0.000	0.000
216	B	515	HIS	0	-0.044	-0.019	26.542	-0.011	-0.011	0.000	0.000	0.000	0.000
217	B	516	ASN	0	-0.115	-0.053	23.645	-0.009	-0.009	0.000	0.000	0.000	0.000
218	B	517	GLY	0	0.020	0.016	26.332	-0.001	-0.001	0.000	0.000	0.000	0.000
219	B	518	MET	0	-0.066	-0.029	29.290	0.000	0.000	0.000	0.000	0.000	0.000
220	B	519	LEU	0	0.023	0.021	32.538	0.001	0.001	0.000	0.000	0.000	0.000
221	B	520	GLU	-1	-0.828	-0.891	36.276	-0.043	-0.043	0.000	0.000	0.000	0.000
222	B	521	LEU	0	0.005	-0.003	38.781	0.000	0.000	0.000	0.000	0.000	0.000
223	B	522	GLY	0	-0.010	-0.002	42.625	0.000	0.000	0.000	0.000	0.000	0.000
224	B	523	THR	0	-0.009	-0.014	45.245	0.001	0.001	0.000	0.000	0.000	0.000
225	B	524	SER	0	-0.013	-0.036	46.476	0.001	0.001	0.000	0.000	0.000	0.000
226	B	525	GLU	-1	-0.856	-0.903	45.768	-0.028	-0.028	0.000	0.000	0.000	0.000
227	B	526	ARG	1	0.761	0.857	44.982	0.031	0.031	0.000	0.000	0.000	0.000
228	B	527	GLY	0	-0.012	0.018	51.312	0.001	0.001	0.000	0.000	0.000	0.000
229	B	528	GLY	0	0.002	0.017	52.234	0.000	0.000	0.000	0.000	0.000	0.000
230	B	529	LEU	0	-0.017	0.003	46.783	-0.001	-0.001	0.000	0.000	0.000	0.000
231	B	530	SER	0	0.027	0.014	44.440	0.000	0.000	0.000	0.000	0.000	0.000
232	B	531	ILE	0	-0.010	-0.013	40.546	-0.001	-0.001	0.000	0.000	0.000	0.000
233	B	532	ARG	1	0.849	0.915	36.977	0.042	0.042	0.000	0.000	0.000	0.000
234	B	533	ALA	0	0.005	0.006	35.274	-0.001	-0.001	0.000	0.000	0.000	0.000
235	B	534	TRP	0	-0.086	-0.067	31.488	-0.001	-0.001	0.000	0.000	0.000	0.000
236	B	535	LEU	0	0.014	-0.009	28.653	-0.003	-0.003	0.000	0.000	0.000	0.000
237	B	536	PRO	0	-0.018	0.000	23.842	0.004	0.004	0.000	0.000	0.000	0.000
238	B	537	VAL	0	-0.034	-0.010	22.015	-0.009	-0.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:281:THR)