FMO DATABASE

FMODB ID: 94V52

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2594365.304175
FMO2-HF: Nuclear repulsion	2500859.056691
FMO2-HF: Total energy	-93506.247484
FMO2-MP2: Total energy	-93775.833207

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.
-6.129	-1.087	2.142	-2.481	-4.703	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 : 0.043 / q_NPA : 0.010

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	0.032	0.011	2.741	-3.598	-0.958	0.523	-1.350	-1.814	0.005
4	B	284	ILE	0	0.046	0.023	2.415	-2.217	-0.677	1.107	-0.812	-1.835	-0.003
5	B	285	ILE	0	0.026	0.034	2.580	-0.468	0.324	0.513	-0.311	-0.993	-0.001
6	B	286	GLU	-1	-0.798	-0.857	5.774	1.007	1.007	0.000	0.000	0.000	0.000
7	B	287	LEU	0	-0.008	0.002	7.690	0.050	0.050	0.000	0.000	0.000	0.000
8	B	288	SER	0	-0.016	-0.018	7.258	0.063	0.063	0.000	0.000	0.000	0.000
9	B	289	ASN	0	0.026	0.012	9.141	0.041	0.041	0.000	0.000	0.000	0.000
10	B	290	THR	0	-0.047	-0.039	11.772	0.096	0.096	0.000	0.000	0.000	0.000
11	B	291	PHE	0	-0.025	-0.018	12.788	0.053	0.053	0.000	0.000	0.000	0.000
12	B	292	ASP	-1	-0.891	-0.940	12.974	-0.474	-0.474	0.000	0.000	0.000	0.000
13	B	293	LYS	1	0.828	0.890	15.579	0.265	0.265	0.000	0.000	0.000	0.000
14	B	294	ILE	0	-0.053	-0.022	16.563	0.030	0.030	0.000	0.000	0.000	0.000
15	B	295	ALA	0	-0.043	-0.017	18.208	0.020	0.020	0.000	0.000	0.000	0.000
16	B	296	GLU	-1	-0.871	-0.925	19.788	-0.205	-0.205	0.000	0.000	0.000	0.000
17	B	297	GLY	0	0.066	0.028	21.962	0.011	0.011	0.000	0.000	0.000	0.000
18	B	298	ASN	0	-0.001	-0.008	21.287	0.033	0.033	0.000	0.000	0.000	0.000
19	B	299	LEU	0	-0.003	-0.011	21.361	-0.001	-0.001	0.000	0.000	0.000	0.000
20	B	300	GLU	-1	-0.824	-0.908	23.367	0.016	0.016	0.000	0.000	0.000	0.000
21	B	301	ALA	0	-0.074	-0.018	18.866	0.014	0.014	0.000	0.000	0.000	0.000
22	B	302	GLU	-1	-0.891	-0.947	17.754	0.117	0.117	0.000	0.000	0.000	0.000
23	B	303	VAL	0	-0.005	0.001	13.881	-0.018	-0.018	0.000	0.000	0.000	0.000
24	B	304	PRO	0	0.008	0.013	11.269	0.063	0.063	0.000	0.000	0.000	0.000
25	B	305	HIS	0	-0.043	-0.061	9.203	0.208	0.208	0.000	0.000	0.000	0.000
26	B	306	GLN	0	0.027	0.002	11.511	0.027	0.027	0.000	0.000	0.000	0.000
27	B	307	ASN	0	-0.062	-0.022	14.211	-0.026	-0.026	0.000	0.000	0.000	0.000
28	B	308	ARG	1	0.813	0.881	6.820	-1.891	-1.891	0.000	0.000	0.000	0.000
29	B	309	ALA	0	-0.019	-0.016	12.681	-0.076	-0.076	0.000	0.000	0.000	0.000
30	B	310	ASP	-1	-0.764	-0.862	8.065	1.456	1.456	0.000	0.000	0.000	0.000
31	B	311	GLU	-1	-0.856	-0.946	7.401	0.801	0.801	0.000	0.000	0.000	0.000
32	B	312	ILE	0	-0.036	-0.017	4.159	-0.241	-0.171	-0.001	-0.008	-0.061	0.000
33	B	313	GLY	0	0.054	0.047	8.039	-0.121	-0.121	0.000	0.000	0.000	0.000
34	B	314	ILE	0	-0.043	-0.021	11.610	-0.101	-0.101	0.000	0.000	0.000	0.000
35	B	315	LEU	0	0.010	0.011	7.963	-0.057	-0.057	0.000	0.000	0.000	0.000
36	B	316	ALA	0	0.068	0.050	10.947	-0.072	-0.072	0.000	0.000	0.000	0.000
37	B	317	LYS	1	0.956	0.973	12.436	-0.251	-0.251	0.000	0.000	0.000	0.000
38	B	318	SER	0	-0.121	-0.067	14.083	-0.040	-0.040	0.000	0.000	0.000	0.000
39	B	319	ILE	0	0.055	0.017	11.775	-0.015	-0.015	0.000	0.000	0.000	0.000
40	B	320	GLU	-1	-0.722	-0.810	15.847	0.054	0.054	0.000	0.000	0.000	0.000
41	B	321	ARG	1	0.894	0.949	18.051	-0.054	-0.054	0.000	0.000	0.000	0.000
42	B	322	LEU	0	-0.022	-0.008	18.285	-0.003	-0.003	0.000	0.000	0.000	0.000
43	B	323	ARG	1	0.893	0.918	19.298	-0.035	-0.035	0.000	0.000	0.000	0.000
44	B	324	ARG	1	0.856	0.902	21.288	-0.096	-0.096	0.000	0.000	0.000	0.000
45	B	325	SER	0	-0.056	-0.016	23.733	-0.001	-0.001	0.000	0.000	0.000	0.000
46	B	326	LEU	0	0.024	0.004	22.036	0.000	0.000	0.000	0.000	0.000	0.000
47	B	327	LYS	1	0.817	0.894	25.356	-0.001	-0.001	0.000	0.000	0.000	0.000
48	B	328	GLN	0	-0.067	-0.032	27.052	0.005	0.005	0.000	0.000	0.000	0.000
49	B	329	LEU	0	0.032	0.004	28.316	-0.002	-0.002	0.000	0.000	0.000	0.000
50	B	330	ALA	0	-0.029	-0.002	29.168	-0.002	-0.002	0.000	0.000	0.000	0.000
51	B	331	ASP	-1	-0.793	-0.888	30.645	-0.006	-0.006	0.000	0.000	0.000	0.000
52	B	332	ASP	-1	-0.856	-0.915	32.958	0.004	0.004	0.000	0.000	0.000	0.000
53	B	333	ARG	1	0.835	0.901	29.391	0.035	0.035	0.000	0.000	0.000	0.000
54	B	334	THR	0	0.016	0.012	34.114	-0.002	-0.002	0.000	0.000	0.000	0.000
55	B	335	LEU	0	-0.012	-0.001	36.800	0.001	0.001	0.000	0.000	0.000	0.000
56	B	336	LEU	0	-0.003	-0.011	38.882	0.000	0.000	0.000	0.000	0.000	0.000
57	B	337	MET	0	0.002	0.015	38.968	0.000	0.000	0.000	0.000	0.000	0.000
58	B	338	ALA	0	0.002	0.020	41.017	0.000	0.000	0.000	0.000	0.000	0.000
59	B	339	GLY	0	-0.003	-0.006	42.894	0.000	0.000	0.000	0.000	0.000	0.000
60	B	340	VAL	0	0.040	0.013	44.416	0.001	0.001	0.000	0.000	0.000	0.000
61	B	341	SER	0	-0.001	-0.018	44.282	-0.001	-0.001	0.000	0.000	0.000	0.000
62	B	342	HIS	0	-0.034	-0.016	46.901	-0.001	-0.001	0.000	0.000	0.000	0.000
63	B	343	ASP	-1	-0.913	-0.967	48.857	-0.004	-0.004	0.000	0.000	0.000	0.000
64	B	344	LEU	0	-0.053	-0.025	48.095	0.000	0.000	0.000	0.000	0.000	0.000
65	B	345	ARG	1	0.925	0.962	47.608	0.015	0.015	0.000	0.000	0.000	0.000
66	B	346	THR	0	-0.053	0.000	52.882	0.001	0.001	0.000	0.000	0.000	0.000
67	B	347	PRO	0	-0.067	-0.039	54.470	0.001	0.001	0.000	0.000	0.000	0.000
68	B	348	LEU	0	0.071	0.031	53.741	0.000	0.000	0.000	0.000	0.000	0.000
69	B	349	THR	0	-0.003	-0.007	56.376	0.000	0.000	0.000	0.000	0.000	0.000
70	B	350	ARG	1	0.893	0.935	58.936	0.005	0.005	0.000	0.000	0.000	0.000
71	B	351	ILE	0	0.013	0.015	59.850	0.000	0.000	0.000	0.000	0.000	0.000
72	B	352	ARG	1	0.847	0.921	61.123	0.012	0.012	0.000	0.000	0.000	0.000
73	B	353	LEU	0	-0.019	-0.013	62.633	0.000	0.000	0.000	0.000	0.000	0.000
74	B	354	ALA	0	-0.032	-0.011	65.247	0.000	0.000	0.000	0.000	0.000	0.000
75	B	355	THR	0	-0.016	-0.050	65.990	0.001	0.001	0.000	0.000	0.000	0.000
76	B	356	GLU	-1	-0.873	-0.906	67.255	-0.010	-0.010	0.000	0.000	0.000	0.000
77	B	357	MET	0	-0.110	-0.053	69.885	0.001	0.001	0.000	0.000	0.000	0.000
78	B	358	MET	0	-0.059	-0.002	70.420	0.000	0.000	0.000	0.000	0.000	0.000
79	B	359	SER	0	-0.038	-0.040	73.612	0.000	0.000	0.000	0.000	0.000	0.000
80	B	360	GLU	-1	-0.845	-0.935	76.084	-0.008	-0.008	0.000	0.000	0.000	0.000
81	B	361	GLN	0	-0.094	-0.055	78.092	-0.001	-0.001	0.000	0.000	0.000	0.000
82	B	362	ASP	-1	-0.890	-0.911	73.943	-0.010	-0.010	0.000	0.000	0.000	0.000
83	B	363	GLY	0	0.055	0.023	73.196	0.000	0.000	0.000	0.000	0.000	0.000
84	B	364	TYR	0	0.037	0.005	71.954	-0.001	-0.001	0.000	0.000	0.000	0.000
85	B	365	LEU	0	-0.017	0.009	70.346	-0.001	-0.001	0.000	0.000	0.000	0.000
86	B	366	ALA	0	0.052	0.022	68.595	-0.001	-0.001	0.000	0.000	0.000	0.000
87	B	367	GLU	-1	-0.916	-0.936	67.308	-0.016	-0.016	0.000	0.000	0.000	0.000
88	B	368	SER	0	-0.038	-0.035	66.051	-0.001	-0.001	0.000	0.000	0.000	0.000
89	B	369	ILE	0	0.045	0.025	63.876	-0.001	-0.001	0.000	0.000	0.000	0.000
90	B	370	ASN	0	0.013	0.024	62.680	0.000	0.000	0.000	0.000	0.000	0.000
91	B	371	LYS	1	0.878	0.932	61.593	0.017	0.017	0.000	0.000	0.000	0.000
92	B	372	ASP	-1	-0.861	-0.925	59.900	-0.019	-0.019	0.000	0.000	0.000	0.000
93	B	373	ILE	0	-0.057	-0.030	58.153	-0.001	-0.001	0.000	0.000	0.000	0.000
94	B	374	GLU	-1	-0.911	-0.969	56.949	-0.017	-0.017	0.000	0.000	0.000	0.000
95	B	375	GLU	-1	-0.941	-0.958	54.821	-0.027	-0.027	0.000	0.000	0.000	0.000
96	B	376	CYS	0	-0.070	-0.045	53.761	-0.001	-0.001	0.000	0.000	0.000	0.000
97	B	377	ASN	0	-0.010	-0.019	52.224	-0.001	-0.001	0.000	0.000	0.000	0.000
98	B	378	ALA	0	0.018	0.026	51.345	-0.001	-0.001	0.000	0.000	0.000	0.000
99	B	379	ILE	0	-0.021	-0.004	48.687	-0.002	-0.002	0.000	0.000	0.000	0.000
100	B	380	ILE	0	-0.026	-0.021	47.623	-0.002	-0.002	0.000	0.000	0.000	0.000
101	B	381	GLU	-1	-0.803	-0.926	46.606	-0.021	-0.021	0.000	0.000	0.000	0.000
102	B	382	GLN	0	-0.004	0.011	44.436	-0.001	-0.001	0.000	0.000	0.000	0.000
103	B	383	PHE	0	-0.029	-0.025	41.074	-0.003	-0.003	0.000	0.000	0.000	0.000
104	B	384	ILE	0	-0.023	-0.015	41.760	-0.001	-0.001	0.000	0.000	0.000	0.000
105	B	385	ASP	-1	-0.840	-0.914	41.428	-0.033	-0.033	0.000	0.000	0.000	0.000
106	B	386	TYR	0	-0.052	-0.032	34.336	-0.002	-0.002	0.000	0.000	0.000	0.000
107	B	387	LEU	0	-0.017	-0.015	36.992	-0.003	-0.003	0.000	0.000	0.000	0.000
108	B	388	ARG	1	0.808	0.917	36.944	0.030	0.030	0.000	0.000	0.000	0.000
109	B	389	THR	0	-0.094	-0.062	35.735	0.000	0.000	0.000	0.000	0.000	0.000
110	B	390	GLY	0	0.030	0.013	32.162	-0.002	-0.002	0.000	0.000	0.000	0.000
111	B	391	GLN	0	-0.073	-0.021	28.143	0.004	0.004	0.000	0.000	0.000	0.000
112	B	392	GLU	-1	-0.834	-0.910	25.852	-0.091	-0.091	0.000	0.000	0.000	0.000
113	B	393	MET	0	-0.010	-0.013	23.887	0.006	0.006	0.000	0.000	0.000	0.000
114	B	394	PRO	0	-0.096	-0.042	23.208	-0.012	-0.012	0.000	0.000	0.000	0.000
115	B	395	MET	0	-0.004	0.016	22.511	-0.003	-0.003	0.000	0.000	0.000	0.000
116	B	396	GLU	-1	-0.934	-0.950	23.026	-0.137	-0.137	0.000	0.000	0.000	0.000
117	B	397	MET	0	-0.052	-0.031	20.972	-0.006	-0.006	0.000	0.000	0.000	0.000
118	B	398	ALA	0	0.006	0.015	25.461	0.006	0.006	0.000	0.000	0.000	0.000
119	B	399	ASP	-1	-0.730	-0.890	29.208	-0.128	-0.128	0.000	0.000	0.000	0.000
120	B	400	LEU	0	0.012	-0.023	31.587	0.008	0.008	0.000	0.000	0.000	0.000
121	B	401	ASN	0	-0.040	-0.030	33.520	0.011	0.011	0.000	0.000	0.000	0.000
122	B	402	ALA	0	-0.020	0.009	34.727	0.007	0.007	0.000	0.000	0.000	0.000
123	B	403	VAL	0	0.014	0.001	33.913	0.006	0.006	0.000	0.000	0.000	0.000
124	B	404	LEU	0	-0.021	-0.007	36.758	0.006	0.006	0.000	0.000	0.000	0.000
125	B	405	GLY	0	0.025	0.013	38.954	0.005	0.005	0.000	0.000	0.000	0.000
126	B	406	GLU	-1	-0.875	-0.934	37.272	-0.077	-0.077	0.000	0.000	0.000	0.000
127	B	407	VAL	0	-0.058	-0.029	39.649	0.004	0.004	0.000	0.000	0.000	0.000
128	B	408	ILE	0	0.012	0.007	42.304	0.003	0.003	0.000	0.000	0.000	0.000
129	B	409	ALA	0	-0.045	-0.002	44.504	0.003	0.003	0.000	0.000	0.000	0.000
130	B	410	ALA	0	-0.094	-0.053	45.710	0.001	0.001	0.000	0.000	0.000	0.000
131	B	411	GLU	-1	-0.940	-0.953	47.683	-0.043	-0.043	0.000	0.000	0.000	0.000
132	B	412	SER	0	-0.066	-0.052	49.093	0.001	0.001	0.000	0.000	0.000	0.000
133	B	413	GLY	0	0.063	0.023	50.981	0.001	0.001	0.000	0.000	0.000	0.000
134	B	414	TYR	0	-0.073	-0.053	53.583	0.001	0.001	0.000	0.000	0.000	0.000
135	B	415	GLU	-1	-0.881	-0.908	57.236	-0.034	-0.034	0.000	0.000	0.000	0.000
136	B	416	ARG	1	0.760	0.896	55.637	0.040	0.040	0.000	0.000	0.000	0.000
137	B	417	GLU	-1	-0.847	-0.916	53.549	-0.047	-0.047	0.000	0.000	0.000	0.000
138	B	418	ILE	0	-0.059	-0.034	47.116	-0.001	-0.001	0.000	0.000	0.000	0.000
139	B	419	GLU	-1	-0.914	-0.940	49.997	-0.051	-0.051	0.000	0.000	0.000	0.000
140	B	420	THR	0	-0.027	-0.030	45.212	-0.002	-0.002	0.000	0.000	0.000	0.000
141	B	421	ALA	0	-0.044	-0.026	44.952	0.001	0.001	0.000	0.000	0.000	0.000
142	B	422	LEU	0	0.004	-0.001	40.482	-0.003	-0.003	0.000	0.000	0.000	0.000
143	B	423	TYR	0	0.057	0.022	33.676	0.003	0.003	0.000	0.000	0.000	0.000
144	B	424	PRO	0	-0.132	-0.057	36.771	0.001	0.001	0.000	0.000	0.000	0.000
145	B	425	GLY	0	0.039	0.002	37.217	0.004	0.004	0.000	0.000	0.000	0.000
146	B	426	SER	0	-0.003	-0.012	33.153	0.001	0.001	0.000	0.000	0.000	0.000
147	B	427	ILE	0	-0.063	-0.012	30.701	-0.002	-0.002	0.000	0.000	0.000	0.000
148	B	428	GLU	-1	-0.889	-0.919	27.212	-0.165	-0.165	0.000	0.000	0.000	0.000
149	B	429	VAL	0	-0.014	-0.009	26.005	-0.011	-0.011	0.000	0.000	0.000	0.000
150	B	430	LYS	1	0.989	0.984	19.256	0.273	0.273	0.000	0.000	0.000	0.000
151	B	431	MET	0	-0.040	-0.021	24.538	0.006	0.006	0.000	0.000	0.000	0.000
152	B	432	HIS	0	0.094	0.034	26.815	-0.005	-0.005	0.000	0.000	0.000	0.000
153	B	433	PRO	0	0.019	0.005	29.391	0.008	0.008	0.000	0.000	0.000	0.000
154	B	434	LEU	0	-0.005	-0.005	32.493	0.004	0.004	0.000	0.000	0.000	0.000
155	B	435	SER	0	0.021	0.020	31.756	0.006	0.006	0.000	0.000	0.000	0.000
156	B	436	ILE	0	0.058	0.022	31.306	0.005	0.005	0.000	0.000	0.000	0.000
157	B	437	LYS	1	0.842	0.917	34.706	0.084	0.084	0.000	0.000	0.000	0.000
158	B	438	ARG	1	0.909	0.955	37.468	0.055	0.055	0.000	0.000	0.000	0.000
159	B	439	ALA	0	-0.007	0.008	36.581	0.004	0.004	0.000	0.000	0.000	0.000
160	B	440	VAL	0	0.055	0.010	37.892	0.003	0.003	0.000	0.000	0.000	0.000
161	B	441	ALA	0	0.016	0.014	40.398	0.003	0.003	0.000	0.000	0.000	0.000
162	B	442	ASN	0	-0.029	-0.015	41.728	0.005	0.005	0.000	0.000	0.000	0.000
163	B	443	MET	0	-0.067	-0.031	39.821	0.002	0.002	0.000	0.000	0.000	0.000
164	B	444	VAL	0	0.038	0.023	43.882	0.002	0.002	0.000	0.000	0.000	0.000
165	B	445	VAL	0	0.051	0.031	46.338	0.002	0.002	0.000	0.000	0.000	0.000
166	B	446	ASN	0	-0.036	-0.018	46.781	0.004	0.004	0.000	0.000	0.000	0.000
167	B	447	ALA	0	0.018	0.005	47.776	0.002	0.002	0.000	0.000	0.000	0.000
168	B	448	ALA	0	0.027	0.029	49.545	0.001	0.001	0.000	0.000	0.000	0.000
169	B	449	ARG	1	0.813	0.907	48.551	0.040	0.040	0.000	0.000	0.000	0.000
170	B	450	TYR	0	-0.069	-0.050	50.634	0.002	0.002	0.000	0.000	0.000	0.000
171	B	451	GLY	0	0.053	0.029	53.178	0.001	0.001	0.000	0.000	0.000	0.000
172	B	452	ASN	0	-0.100	-0.041	54.074	0.001	0.001	0.000	0.000	0.000	0.000
173	B	453	GLY	0	0.075	0.009	56.332	0.001	0.001	0.000	0.000	0.000	0.000
174	B	454	TRP	0	-0.106	-0.034	50.513	-0.002	-0.002	0.000	0.000	0.000	0.000
175	B	455	ILE	0	0.034	0.009	47.753	0.000	0.000	0.000	0.000	0.000	0.000
176	B	456	LYS	1	0.820	0.912	44.585	0.066	0.066	0.000	0.000	0.000	0.000
177	B	457	VAL	0	0.016	0.011	42.060	-0.002	-0.002	0.000	0.000	0.000	0.000
178	B	458	SER	0	-0.032	-0.013	42.326	0.000	0.000	0.000	0.000	0.000	0.000
179	B	459	SER	0	0.014	0.000	37.057	0.000	0.000	0.000	0.000	0.000	0.000
180	B	460	GLY	0	0.027	0.010	36.456	0.003	0.003	0.000	0.000	0.000	0.000
181	B	461	THR	0	-0.017	-0.013	31.776	-0.008	-0.008	0.000	0.000	0.000	0.000
182	B	462	GLU	-1	-0.880	-0.935	31.466	-0.106	-0.106	0.000	0.000	0.000	0.000
183	B	463	PRO	0	-0.043	-0.035	28.847	-0.008	-0.008	0.000	0.000	0.000	0.000
184	B	464	ASN	0	-0.046	-0.030	24.337	0.000	0.000	0.000	0.000	0.000	0.000
185	B	465	ARG	1	0.895	0.963	26.835	0.119	0.119	0.000	0.000	0.000	0.000
186	B	466	ALA	0	0.068	0.054	29.465	0.009	0.009	0.000	0.000	0.000	0.000
187	B	467	TRP	0	0.012	-0.008	31.466	0.004	0.004	0.000	0.000	0.000	0.000
188	B	468	PHE	0	0.012	0.005	34.816	0.002	0.002	0.000	0.000	0.000	0.000
189	B	469	GLN	0	-0.015	-0.020	37.551	0.003	0.003	0.000	0.000	0.000	0.000
190	B	470	VAL	0	-0.015	0.000	40.857	0.000	0.000	0.000	0.000	0.000	0.000
191	B	471	GLU	-1	-0.822	-0.890	44.058	-0.064	-0.064	0.000	0.000	0.000	0.000
192	B	472	ASP	-1	-0.781	-0.889	47.345	-0.046	-0.046	0.000	0.000	0.000	0.000
193	B	473	ASP	-1	-0.846	-0.936	50.840	-0.042	-0.042	0.000	0.000	0.000	0.000
194	B	474	GLY	0	0.030	0.028	53.311	0.002	0.002	0.000	0.000	0.000	0.000
195	B	475	PRO	0	-0.087	-0.040	53.907	-0.001	-0.001	0.000	0.000	0.000	0.000
196	B	476	GLY	0	0.059	0.025	51.573	-0.001	-0.001	0.000	0.000	0.000	0.000
197	B	477	ILE	0	-0.053	-0.042	48.180	0.002	0.002	0.000	0.000	0.000	0.000
198	B	478	ALA	0	-0.023	-0.008	50.887	0.000	0.000	0.000	0.000	0.000	0.000
199	B	479	PRO	0	-0.014	-0.011	52.092	-0.002	-0.002	0.000	0.000	0.000	0.000
200	B	480	GLU	-1	-0.959	-0.968	50.252	-0.039	-0.039	0.000	0.000	0.000	0.000
201	B	481	GLN	0	-0.009	0.005	44.366	0.001	0.001	0.000	0.000	0.000	0.000
202	B	501	THR	0	-0.002	-0.009	44.557	0.000	0.000	0.000	0.000	0.000	0.000
203	B	502	GLY	0	0.039	0.019	46.902	0.001	0.001	0.000	0.000	0.000	0.000
204	B	503	LEU	0	0.020	0.005	43.319	-0.002	-0.002	0.000	0.000	0.000	0.000
205	B	504	GLY	0	0.034	0.015	43.197	-0.002	-0.002	0.000	0.000	0.000	0.000
206	B	505	LEU	0	0.070	0.019	42.094	-0.003	-0.003	0.000	0.000	0.000	0.000
207	B	506	ALA	0	0.015	0.026	40.617	-0.004	-0.004	0.000	0.000	0.000	0.000
208	B	507	ILE	0	-0.035	-0.015	38.629	-0.003	-0.003	0.000	0.000	0.000	0.000
209	B	508	VAL	0	-0.018	-0.003	37.387	-0.004	-0.004	0.000	0.000	0.000	0.000
210	B	509	GLN	0	-0.044	-0.035	34.837	-0.004	-0.004	0.000	0.000	0.000	0.000
211	B	510	ARG	1	0.977	0.988	33.593	0.048	0.048	0.000	0.000	0.000	0.000
212	B	511	ILE	0	-0.034	-0.008	32.832	-0.006	-0.006	0.000	0.000	0.000	0.000
213	B	512	VAL	0	0.006	-0.011	31.652	-0.009	-0.009	0.000	0.000	0.000	0.000
214	B	513	ASP	-1	-0.861	-0.909	30.769	-0.090	-0.090	0.000	0.000	0.000	0.000
215	B	514	ASN	0	-0.081	-0.040	28.671	-0.004	-0.004	0.000	0.000	0.000	0.000
216	B	515	HIS	0	-0.074	-0.030	26.673	-0.013	-0.013	0.000	0.000	0.000	0.000
217	B	516	ASN	0	-0.089	-0.047	23.788	-0.011	-0.011	0.000	0.000	0.000	0.000
218	B	517	GLY	0	0.031	0.021	26.846	-0.010	-0.010	0.000	0.000	0.000	0.000
219	B	518	MET	0	-0.057	-0.025	29.785	0.002	0.002	0.000	0.000	0.000	0.000
220	B	519	LEU	0	0.021	0.011	32.918	-0.001	-0.001	0.000	0.000	0.000	0.000
221	B	520	GLU	-1	-0.848	-0.899	36.602	-0.084	-0.084	0.000	0.000	0.000	0.000
222	B	521	LEU	0	0.016	0.002	39.155	0.001	0.001	0.000	0.000	0.000	0.000
223	B	522	GLY	0	0.024	0.004	42.929	-0.001	-0.001	0.000	0.000	0.000	0.000
224	B	523	THR	0	-0.005	0.006	45.499	0.002	0.002	0.000	0.000	0.000	0.000
225	B	524	SER	0	-0.003	-0.031	46.511	0.001	0.001	0.000	0.000	0.000	0.000
226	B	525	GLU	-1	-0.865	-0.907	45.988	-0.059	-0.059	0.000	0.000	0.000	0.000
227	B	526	ARG	1	0.739	0.840	45.409	0.061	0.061	0.000	0.000	0.000	0.000
228	B	527	GLY	0	-0.008	0.019	51.434	0.002	0.002	0.000	0.000	0.000	0.000
229	B	528	GLY	0	0.018	0.025	51.840	0.001	0.001	0.000	0.000	0.000	0.000
230	B	529	LEU	0	-0.003	0.001	46.760	-0.002	-0.002	0.000	0.000	0.000	0.000
231	B	530	SER	0	-0.004	-0.006	44.621	0.000	0.000	0.000	0.000	0.000	0.000
232	B	531	ILE	0	-0.015	-0.006	40.618	-0.001	-0.001	0.000	0.000	0.000	0.000
233	B	532	ARG	1	0.860	0.919	37.357	0.086	0.086	0.000	0.000	0.000	0.000
234	B	533	ALA	0	-0.003	0.005	35.119	0.000	0.000	0.000	0.000	0.000	0.000
235	B	534	TRP	0	-0.091	-0.060	31.710	-0.007	-0.007	0.000	0.000	0.000	0.000
236	B	535	LEU	0	0.009	-0.008	28.725	0.000	0.000	0.000	0.000	0.000	0.000
237	B	536	PRO	0	-0.011	0.000	23.840	-0.005	-0.005	0.000	0.000	0.000	0.000
238	B	537	VAL	0	-0.017	-0.004	22.021	-0.005	-0.005	0.000	0.000	0.000	0.000

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