FMO DATABASE

FMODB ID: 76JKK

Calculation Name: 3MC8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3MC8

Chain ID: A

ChEMBL ID:

UniProt ID: Q8YUR6

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	257
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2782555.468467
FMO2-HF: Nuclear repulsion	2684388.567452
FMO2-HF: Total energy	-98166.901015
FMO2-MP2: Total energy	-98460.774011

3D Structure Molmil

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:217:THR)

Summations of interaction energy for fragment #1(A:217: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.
0.156	2.753	-0.028	-1.332	-1.237	0.006

Interaction energy analysis for fragmet #1(A:217:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / 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	219	PRO	0	-0.005	0.001	3.814	0.492	3.089	-0.028	-1.332	-1.237	0.006
4	A	220	ARG	1	0.864	0.917	6.187	-1.058	-1.058	0.000	0.000	0.000	0.000
5	A	221	VAL	0	0.010	0.004	8.451	0.003	0.003	0.000	0.000	0.000	0.000
6	A	222	LEU	0	0.002	0.013	12.164	0.000	0.000	0.000	0.000	0.000	0.000
7	A	223	VAL	0	0.014	0.018	15.401	-0.036	-0.036	0.000	0.000	0.000	0.000
8	A	224	SER	0	-0.065	-0.018	18.139	0.011	0.011	0.000	0.000	0.000	0.000
9	A	225	GLU	-1	-0.795	-0.907	21.530	0.021	0.021	0.000	0.000	0.000	0.000
10	A	226	VAL	0	-0.013	-0.016	21.157	-0.001	-0.001	0.000	0.000	0.000	0.000
11	A	227	LEU	0	-0.021	0.007	23.758	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	228	VAL	0	0.022	0.010	25.172	-0.008	-0.008	0.000	0.000	0.000	0.000
13	A	229	ARG	1	0.935	0.977	26.456	0.035	0.035	0.000	0.000	0.000	0.000
14	A	230	PRO	0	0.031	0.024	29.090	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	231	GLN	0	0.017	0.015	27.984	0.000	0.000	0.000	0.000	0.000	0.000
16	A	232	SER	0	-0.047	-0.026	30.757	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	233	GLY	0	0.018	0.020	34.523	0.001	0.001	0.000	0.000	0.000	0.000
18	A	234	GLN	0	-0.025	-0.030	36.446	0.002	0.002	0.000	0.000	0.000	0.000
19	A	235	LEU	0	0.007	0.001	30.983	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	236	THR	0	-0.036	-0.040	35.348	0.002	0.002	0.000	0.000	0.000	0.000
21	A	237	PRO	0	0.104	0.034	35.321	0.000	0.000	0.000	0.000	0.000	0.000
22	A	238	GLU	-1	-0.840	-0.886	35.152	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	239	LEU	0	-0.014	-0.010	32.586	0.001	0.001	0.000	0.000	0.000	0.000
24	A	240	GLU	-1	-0.853	-0.921	30.435	0.000	0.000	0.000	0.000	0.000	0.000
25	A	241	THR	0	-0.037	-0.039	29.927	0.003	0.003	0.000	0.000	0.000	0.000
26	A	242	GLN	0	-0.040	-0.012	30.111	0.004	0.004	0.000	0.000	0.000	0.000
27	A	243	VAL	0	0.001	-0.007	25.106	0.002	0.002	0.000	0.000	0.000	0.000
28	A	244	TYR	0	-0.058	-0.041	25.446	0.004	0.004	0.000	0.000	0.000	0.000
29	A	245	ASN	0	-0.077	-0.021	26.096	0.011	0.011	0.000	0.000	0.000	0.000
30	A	246	VAL	0	-0.052	-0.024	23.933	0.006	0.006	0.000	0.000	0.000	0.000
31	A	247	ILE	0	-0.048	0.007	20.932	0.000	0.000	0.000	0.000	0.000	0.000
32	A	248	ARG	1	0.922	0.937	17.751	-0.062	-0.062	0.000	0.000	0.000	0.000
33	A	249	THR	0	-0.076	-0.056	17.345	0.027	0.027	0.000	0.000	0.000	0.000
34	A	250	GLN	0	0.018	-0.001	18.557	0.001	0.001	0.000	0.000	0.000	0.000
35	A	251	PRO	0	0.009	0.005	19.806	0.020	0.020	0.000	0.000	0.000	0.000
36	A	252	GLY	0	0.005	0.011	20.383	0.000	0.000	0.000	0.000	0.000	0.000
37	A	253	ARG	1	0.882	0.955	16.622	-0.134	-0.134	0.000	0.000	0.000	0.000
38	A	254	THR	0	0.009	-0.004	11.859	0.014	0.014	0.000	0.000	0.000	0.000
39	A	255	THR	0	0.006	-0.001	12.319	-0.028	-0.028	0.000	0.000	0.000	0.000
40	A	256	THR	0	0.008	-0.002	6.925	0.081	0.081	0.000	0.000	0.000	0.000
41	A	257	ARG	1	1.013	1.001	8.886	0.616	0.616	0.000	0.000	0.000	0.000
42	A	258	SER	0	-0.029	-0.053	7.164	0.015	0.015	0.000	0.000	0.000	0.000
43	A	259	GLN	0	0.069	0.057	9.931	0.142	0.142	0.000	0.000	0.000	0.000
44	A	260	LEU	0	0.000	0.007	12.252	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	261	GLN	0	-0.038	-0.024	12.917	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	262	GLU	-1	-0.947	-0.973	12.145	0.060	0.060	0.000	0.000	0.000	0.000
47	A	263	ASP	-1	-0.699	-0.833	15.876	0.041	0.041	0.000	0.000	0.000	0.000
48	A	264	ILE	0	-0.010	-0.012	17.154	0.001	0.001	0.000	0.000	0.000	0.000
49	A	265	ASN	0	-0.026	-0.013	16.921	0.003	0.003	0.000	0.000	0.000	0.000
50	A	266	ALA	0	-0.007	0.003	20.168	0.006	0.006	0.000	0.000	0.000	0.000
51	A	267	ILE	0	0.031	0.026	22.101	0.004	0.004	0.000	0.000	0.000	0.000
52	A	268	PHE	0	-0.003	0.006	21.940	0.004	0.004	0.000	0.000	0.000	0.000
53	A	269	GLY	0	-0.052	-0.025	24.488	0.004	0.004	0.000	0.000	0.000	0.000
54	A	270	THR	0	-0.038	-0.036	26.139	0.006	0.006	0.000	0.000	0.000	0.000
55	A	271	GLY	0	-0.035	-0.013	28.786	0.003	0.003	0.000	0.000	0.000	0.000
56	A	272	PHE	0	-0.004	-0.009	30.840	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	273	PHE	0	-0.011	-0.008	28.029	0.000	0.000	0.000	0.000	0.000	0.000
58	A	274	SER	0	0.024	0.020	29.284	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	275	ASN	0	-0.067	-0.061	25.176	-0.017	-0.017	0.000	0.000	0.000	0.000
60	A	276	VAL	0	-0.002	0.010	22.265	0.012	0.012	0.000	0.000	0.000	0.000
61	A	277	GLN	0	-0.018	0.003	21.339	-0.012	-0.012	0.000	0.000	0.000	0.000
62	A	278	ALA	0	0.031	0.014	17.782	0.019	0.019	0.000	0.000	0.000	0.000
63	A	279	SER	0	-0.025	-0.014	19.016	-0.033	-0.033	0.000	0.000	0.000	0.000
64	A	280	PRO	0	-0.045	-0.015	15.974	0.022	0.022	0.000	0.000	0.000	0.000
65	A	281	GLU	-1	-0.870	-0.932	19.017	-0.045	-0.045	0.000	0.000	0.000	0.000
66	A	282	ASP	-1	-0.898	-0.951	16.227	0.010	0.010	0.000	0.000	0.000	0.000
67	A	283	THR	0	-0.051	-0.046	19.228	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	284	PRO	0	-0.002	-0.021	20.149	0.015	0.015	0.000	0.000	0.000	0.000
69	A	285	LEU	0	-0.009	0.003	21.260	0.016	0.016	0.000	0.000	0.000	0.000
70	A	286	GLY	0	0.002	0.018	18.062	0.024	0.024	0.000	0.000	0.000	0.000
71	A	287	VAL	0	0.000	0.011	15.674	-0.024	-0.024	0.000	0.000	0.000	0.000
72	A	288	ARG	1	0.788	0.876	18.615	0.004	0.004	0.000	0.000	0.000	0.000
73	A	289	VAL	0	-0.023	-0.011	17.560	-0.019	-0.019	0.000	0.000	0.000	0.000
74	A	290	SER	0	0.005	-0.004	20.555	0.010	0.010	0.000	0.000	0.000	0.000
75	A	291	PHE	0	0.001	-0.008	18.883	-0.018	-0.018	0.000	0.000	0.000	0.000
76	A	292	ILE	0	-0.032	-0.007	23.567	0.008	0.008	0.000	0.000	0.000	0.000
77	A	293	VAL	0	0.030	0.013	25.606	-0.011	-0.011	0.000	0.000	0.000	0.000
78	A	294	GLN	0	0.041	0.019	27.799	0.007	0.007	0.000	0.000	0.000	0.000
79	A	295	PRO	0	0.001	-0.009	30.788	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	296	ASN	0	-0.033	-0.015	32.186	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	297	PRO	0	0.047	0.023	34.787	0.003	0.003	0.000	0.000	0.000	0.000
82	A	298	VAL	0	-0.020	-0.024	38.456	0.001	0.001	0.000	0.000	0.000	0.000
83	A	299	LEU	0	-0.017	-0.014	40.951	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	300	SER	0	-0.051	-0.039	42.397	0.002	0.002	0.000	0.000	0.000	0.000
85	A	301	LYS	1	0.817	0.884	45.069	0.024	0.024	0.000	0.000	0.000	0.000
86	A	302	VAL	0	0.038	0.020	41.864	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	303	GLU	-1	-0.954	-0.980	43.896	-0.030	-0.030	0.000	0.000	0.000	0.000
88	A	304	ILE	0	-0.019	-0.016	43.809	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	305	GLN	0	0.001	-0.002	43.780	0.002	0.002	0.000	0.000	0.000	0.000
90	A	306	ALA	0	0.014	0.007	44.535	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	307	ASN	0	-0.034	-0.029	45.770	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	308	PRO	0	0.022	0.055	42.554	0.000	0.000	0.000	0.000	0.000	0.000
93	A	309	GLY	0	0.004	-0.013	44.172	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	310	THR	0	-0.049	-0.053	46.650	0.001	0.001	0.000	0.000	0.000	0.000
95	A	311	ASN	0	-0.003	-0.009	49.677	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	312	VAL	0	-0.027	0.002	50.686	0.001	0.001	0.000	0.000	0.000	0.000
97	A	313	PRO	0	0.024	0.017	50.993	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	314	SER	0	0.014	-0.027	49.465	0.001	0.001	0.000	0.000	0.000	0.000
99	A	315	VAL	0	-0.083	-0.030	50.962	0.001	0.001	0.000	0.000	0.000	0.000
100	A	316	LEU	0	0.013	-0.002	48.914	0.001	0.001	0.000	0.000	0.000	0.000
101	A	317	PRO	0	0.010	0.008	52.590	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	318	GLN	0	0.065	0.032	52.110	0.000	0.000	0.000	0.000	0.000	0.000
103	A	319	ALA	0	-0.047	-0.011	51.930	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	320	THR	0	0.037	0.004	48.361	0.001	0.001	0.000	0.000	0.000	0.000
105	A	321	ALA	0	0.072	0.029	46.428	0.001	0.001	0.000	0.000	0.000	0.000
106	A	322	ASP	-1	-0.795	-0.860	47.392	-0.018	-0.018	0.000	0.000	0.000	0.000
107	A	323	GLU	-1	-0.935	-0.969	49.541	-0.011	-0.011	0.000	0.000	0.000	0.000
108	A	324	ILE	0	-0.049	-0.008	44.502	0.001	0.001	0.000	0.000	0.000	0.000
109	A	325	PHE	0	0.025	0.006	40.783	0.000	0.000	0.000	0.000	0.000	0.000
110	A	326	ARG	1	0.968	0.992	45.209	0.012	0.012	0.000	0.000	0.000	0.000
111	A	327	ALA	0	-0.007	0.017	46.534	0.000	0.000	0.000	0.000	0.000	0.000
112	A	328	GLN	0	-0.030	-0.035	40.535	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	329	TYR	0	-0.058	-0.058	43.585	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	330	GLY	0	-0.020	0.003	45.588	0.002	0.002	0.000	0.000	0.000	0.000
115	A	331	LYS	1	0.905	0.931	41.783	0.012	0.012	0.000	0.000	0.000	0.000
116	A	332	ILE	0	-0.035	0.031	34.978	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	333	LEU	0	0.027	0.008	35.951	0.002	0.002	0.000	0.000	0.000	0.000
118	A	334	ASN	0	0.037	0.021	33.837	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	335	LEU	0	0.012	-0.008	30.317	0.002	0.002	0.000	0.000	0.000	0.000
120	A	336	ARG	1	0.938	0.968	27.028	0.023	0.023	0.000	0.000	0.000	0.000
121	A	337	ASP	-1	-0.828	-0.900	33.735	-0.010	-0.010	0.000	0.000	0.000	0.000
122	A	338	LEU	0	-0.027	-0.005	35.726	0.000	0.000	0.000	0.000	0.000	0.000
123	A	339	GLN	0	0.006	-0.012	32.659	0.002	0.002	0.000	0.000	0.000	0.000
124	A	340	GLU	-1	-0.780	-0.867	36.222	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	341	GLY	0	0.041	0.025	38.497	0.001	0.001	0.000	0.000	0.000	0.000
126	A	342	ILE	0	-0.028	-0.025	36.714	0.000	0.000	0.000	0.000	0.000	0.000
127	A	343	LYS	1	0.814	0.906	37.486	0.007	0.007	0.000	0.000	0.000	0.000
128	A	344	GLU	-1	-0.923	-0.960	40.281	-0.008	-0.008	0.000	0.000	0.000	0.000
129	A	345	LEU	0	-0.011	-0.013	42.664	0.000	0.000	0.000	0.000	0.000	0.000
130	A	346	THR	0	-0.046	-0.025	40.211	0.001	0.001	0.000	0.000	0.000	0.000
131	A	347	LYS	1	0.862	0.910	43.395	0.007	0.007	0.000	0.000	0.000	0.000
132	A	348	ARG	1	0.848	0.921	45.532	0.012	0.012	0.000	0.000	0.000	0.000
133	A	349	TYR	0	-0.031	-0.052	45.484	0.001	0.001	0.000	0.000	0.000	0.000
134	A	350	GLN	0	-0.020	-0.011	42.152	0.002	0.002	0.000	0.000	0.000	0.000
135	A	351	ASP	-1	-0.831	-0.881	47.859	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	352	GLN	0	-0.057	-0.028	50.768	0.000	0.000	0.000	0.000	0.000	0.000
137	A	353	GLY	0	-0.006	0.002	51.001	0.000	0.000	0.000	0.000	0.000	0.000
138	A	354	TYR	0	0.016	0.018	48.882	0.000	0.000	0.000	0.000	0.000	0.000
139	A	355	VAL	0	-0.023	-0.041	46.273	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	356	LEU	0	-0.006	0.010	43.842	0.000	0.000	0.000	0.000	0.000	0.000
141	A	357	ALA	0	-0.032	0.012	43.051	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	358	ASN	0	0.000	-0.014	37.044	0.002	0.002	0.000	0.000	0.000	0.000
143	A	359	VAL	0	-0.007	0.008	37.169	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	360	VAL	0	-0.012	0.000	36.508	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	361	GLY	0	-0.015	-0.009	33.347	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	362	ALA	0	-0.011	-0.003	30.923	0.002	0.002	0.000	0.000	0.000	0.000
147	A	363	PRO	0	0.011	-0.008	33.068	0.000	0.000	0.000	0.000	0.000	0.000
148	A	364	GLN	0	-0.007	0.013	34.377	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	365	VAL	0	0.006	-0.001	35.150	0.005	0.005	0.000	0.000	0.000	0.000
150	A	366	SER	0	0.015	0.018	37.067	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	367	GLU	-1	-0.898	-0.961	38.964	-0.046	-0.046	0.000	0.000	0.000	0.000
152	A	368	ASN	0	-0.026	-0.023	40.338	0.001	0.001	0.000	0.000	0.000	0.000
153	A	369	GLY	0	0.035	0.044	40.745	0.003	0.003	0.000	0.000	0.000	0.000
154	A	370	VAL	0	-0.069	-0.034	41.811	0.002	0.002	0.000	0.000	0.000	0.000
155	A	371	VAL	0	0.018	0.006	38.395	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	372	THR	0	0.001	0.011	39.960	0.002	0.002	0.000	0.000	0.000	0.000
157	A	373	LEU	0	-0.039	-0.020	38.653	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	374	GLN	0	0.035	0.023	38.992	0.003	0.003	0.000	0.000	0.000	0.000
159	A	375	VAL	0	0.000	-0.010	40.293	0.000	0.000	0.000	0.000	0.000	0.000
160	A	376	ALA	0	0.011	0.017	41.451	0.000	0.000	0.000	0.000	0.000	0.000
161	A	377	GLU	-1	-0.720	-0.839	43.281	-0.021	-0.021	0.000	0.000	0.000	0.000
162	A	378	GLY	0	0.071	0.030	45.937	0.001	0.001	0.000	0.000	0.000	0.000
163	A	379	VAL	0	-0.043	-0.006	46.793	0.002	0.002	0.000	0.000	0.000	0.000
164	A	380	VAL	0	0.007	0.003	48.030	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	381	GLU	-1	-0.791	-0.895	46.846	-0.031	-0.031	0.000	0.000	0.000	0.000
166	A	382	ASN	0	-0.022	-0.022	50.222	0.001	0.001	0.000	0.000	0.000	0.000
167	A	383	ILE	0	-0.007	0.010	52.255	0.000	0.000	0.000	0.000	0.000	0.000
168	A	384	SER	0	-0.050	-0.011	53.479	0.000	0.000	0.000	0.000	0.000	0.000
169	A	385	VAL	0	0.016	0.008	56.020	0.000	0.000	0.000	0.000	0.000	0.000
170	A	386	ARG	1	0.883	0.935	52.553	0.015	0.015	0.000	0.000	0.000	0.000
171	A	387	PHE	0	0.005	0.003	56.865	0.001	0.001	0.000	0.000	0.000	0.000
172	A	388	ARG	1	0.828	0.914	50.884	0.012	0.012	0.000	0.000	0.000	0.000
173	A	389	ASN	0	0.038	0.018	57.430	0.000	0.000	0.000	0.000	0.000	0.000
174	A	390	LYS	1	0.847	0.899	57.951	0.004	0.004	0.000	0.000	0.000	0.000
175	A	391	GLU	-1	-0.876	-0.936	56.120	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	392	GLY	0	-0.006	0.017	53.461	0.000	0.000	0.000	0.000	0.000	0.000
177	A	393	GLN	0	-0.055	-0.032	51.773	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	394	ASP	-1	-0.786	-0.904	52.563	-0.014	-0.014	0.000	0.000	0.000	0.000
179	A	395	VAL	0	-0.029	-0.011	54.298	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	396	ASN	0	-0.011	-0.021	56.910	0.000	0.000	0.000	0.000	0.000	0.000
181	A	397	GLU	-1	-0.873	-0.941	57.931	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	398	GLN	0	-0.097	-0.032	59.802	0.001	0.001	0.000	0.000	0.000	0.000
183	A	399	GLY	0	0.008	-0.007	57.195	0.000	0.000	0.000	0.000	0.000	0.000
184	A	400	GLN	0	-0.030	-0.007	57.836	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	401	PRO	0	0.012	0.022	57.262	0.000	0.000	0.000	0.000	0.000	0.000
186	A	402	ILE	0	-0.026	-0.006	58.351	0.000	0.000	0.000	0.000	0.000	0.000
187	A	403	ARG	1	0.911	0.943	59.445	0.012	0.012	0.000	0.000	0.000	0.000
188	A	404	GLY	0	0.032	0.031	62.095	0.001	0.001	0.000	0.000	0.000	0.000
189	A	405	ARG	1	0.894	0.938	64.630	0.007	0.007	0.000	0.000	0.000	0.000
190	A	406	THR	0	-0.065	-0.052	66.162	0.000	0.000	0.000	0.000	0.000	0.000
191	A	407	GLN	0	-0.004	-0.008	65.816	0.000	0.000	0.000	0.000	0.000	0.000
192	A	408	ASP	-1	-0.793	-0.904	60.935	-0.014	-0.014	0.000	0.000	0.000	0.000
193	A	409	TYR	0	-0.024	-0.020	63.889	0.000	0.000	0.000	0.000	0.000	0.000
194	A	410	ILE	0	-0.028	-0.018	66.070	0.000	0.000	0.000	0.000	0.000	0.000
195	A	411	ILE	0	0.019	0.021	60.989	0.000	0.000	0.000	0.000	0.000	0.000
196	A	412	THR	0	0.024	-0.007	60.435	0.000	0.000	0.000	0.000	0.000	0.000
197	A	413	ARG	1	0.796	0.905	62.853	0.010	0.010	0.000	0.000	0.000	0.000
198	A	414	GLU	-1	-0.856	-0.909	64.906	-0.009	-0.009	0.000	0.000	0.000	0.000
199	A	415	VAL	0	-0.055	-0.012	58.840	0.000	0.000	0.000	0.000	0.000	0.000
200	A	416	GLU	-1	-0.838	-0.931	61.514	-0.012	-0.012	0.000	0.000	0.000	0.000
201	A	417	LEU	0	-0.038	0.002	53.700	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	418	LYS	1	0.797	0.879	57.388	0.015	0.015	0.000	0.000	0.000	0.000
203	A	419	PRO	0	0.017	0.003	54.053	0.000	0.000	0.000	0.000	0.000	0.000
204	A	420	GLY	0	-0.008	0.009	53.105	0.000	0.000	0.000	0.000	0.000	0.000
205	A	421	GLN	0	-0.011	-0.003	53.944	0.000	0.000	0.000	0.000	0.000	0.000
206	A	422	VAL	0	0.006	0.013	49.210	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	423	PHE	0	0.020	-0.006	49.096	0.001	0.001	0.000	0.000	0.000	0.000
208	A	424	ASN	0	0.003	-0.018	50.623	0.001	0.001	0.000	0.000	0.000	0.000
209	A	425	ARG	1	0.981	0.991	48.754	0.010	0.010	0.000	0.000	0.000	0.000
210	A	426	ASN	0	-0.007	-0.003	52.877	0.001	0.001	0.000	0.000	0.000	0.000
211	A	427	THR	0	0.024	0.001	56.112	0.001	0.001	0.000	0.000	0.000	0.000
212	A	428	VAL	0	0.027	0.021	53.901	0.000	0.000	0.000	0.000	0.000	0.000
213	A	429	GLN	0	0.017	-0.003	53.810	0.000	0.000	0.000	0.000	0.000	0.000
214	A	430	LYS	1	0.903	0.973	57.647	0.008	0.008	0.000	0.000	0.000	0.000
215	A	431	ASP	-1	-0.738	-0.868	59.108	-0.012	-0.012	0.000	0.000	0.000	0.000
216	A	432	LEU	0	-0.034	-0.008	55.625	0.000	0.000	0.000	0.000	0.000	0.000
217	A	433	GLN	0	-0.005	-0.014	60.298	0.000	0.000	0.000	0.000	0.000	0.000
218	A	434	ARG	1	0.773	0.877	63.063	0.011	0.011	0.000	0.000	0.000	0.000
219	A	435	VAL	0	0.023	0.013	61.678	0.000	0.000	0.000	0.000	0.000	0.000
220	A	436	PHE	0	-0.037	-0.005	62.981	0.000	0.000	0.000	0.000	0.000	0.000
221	A	437	GLY	0	-0.006	0.000	65.085	0.000	0.000	0.000	0.000	0.000	0.000
222	A	438	THR	0	-0.042	-0.030	67.379	0.000	0.000	0.000	0.000	0.000	0.000
223	A	439	GLY	0	-0.018	-0.002	69.154	0.000	0.000	0.000	0.000	0.000	0.000
224	A	440	LEU	0	-0.021	-0.024	68.192	0.000	0.000	0.000	0.000	0.000	0.000
225	A	441	PHE	0	-0.020	-0.021	63.729	0.000	0.000	0.000	0.000	0.000	0.000
226	A	442	GLU	-1	-0.822	-0.916	63.446	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	443	ASP	-1	-0.867	-0.938	57.619	-0.007	-0.007	0.000	0.000	0.000	0.000
228	A	444	VAL	0	-0.030	-0.015	59.212	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	445	ASN	0	-0.056	-0.010	53.634	0.000	0.000	0.000	0.000	0.000	0.000
230	A	446	VAL	0	0.023	0.004	51.874	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	447	SER	0	0.015	0.017	48.549	0.001	0.001	0.000	0.000	0.000	0.000
232	A	448	LEU	0	-0.066	-0.040	46.081	0.000	0.000	0.000	0.000	0.000	0.000
233	A	449	ASP	-1	-0.890	-0.932	44.404	-0.021	-0.021	0.000	0.000	0.000	0.000
234	A	450	PRO	0	-0.003	-0.010	40.298	0.000	0.000	0.000	0.000	0.000	0.000
235	A	451	GLY	0	-0.011	-0.010	42.916	0.000	0.000	0.000	0.000	0.000	0.000
236	A	452	THR	0	-0.056	-0.043	42.870	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	453	ASP	-1	-0.868	-0.899	42.636	-0.041	-0.041	0.000	0.000	0.000	0.000
238	A	454	PRO	0	0.002	-0.011	38.493	0.002	0.002	0.000	0.000	0.000	0.000
239	A	455	THR	0	-0.082	-0.053	40.291	0.001	0.001	0.000	0.000	0.000	0.000
240	A	456	LYS	1	0.807	0.910	41.869	0.035	0.035	0.000	0.000	0.000	0.000
241	A	457	VAL	0	0.013	0.015	43.944	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	458	ASN	0	-0.018	0.001	46.320	0.001	0.001	0.000	0.000	0.000	0.000
243	A	459	VAL	0	0.029	-0.003	48.639	0.001	0.001	0.000	0.000	0.000	0.000
244	A	460	VAL	0	0.020	0.016	50.499	0.000	0.000	0.000	0.000	0.000	0.000
245	A	461	VAL	0	-0.006	-0.009	53.001	0.001	0.001	0.000	0.000	0.000	0.000
246	A	462	ASN	0	-0.014	-0.020	51.942	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	463	VAL	0	-0.006	-0.004	56.239	0.001	0.001	0.000	0.000	0.000	0.000
248	A	464	VAL	0	0.018	0.023	58.902	0.000	0.000	0.000	0.000	0.000	0.000
249	A	465	GLU	-1	-0.764	-0.874	61.358	-0.009	-0.009	0.000	0.000	0.000	0.000
250	A	466	ARG	1	0.834	0.926	64.937	0.005	0.005	0.000	0.000	0.000	0.000
251	A	467	SER	0	0.007	0.007	67.710	0.000	0.000	0.000	0.000	0.000	0.000
252	A	468	LEU	0	-0.005	-0.024	69.333	0.000	0.000	0.000	0.000	0.000	0.000
253	A	469	GLU	-1	-0.895	-0.951	70.770	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	470	HIS	0	0.040	0.039	66.424	0.000	0.000	0.000	0.000	0.000	0.000
255	A	471	HIS	0	-0.077	-0.051	70.507	0.000	0.000	0.000	0.000	0.000	0.000
256	A	472	HIS	0	-0.015	0.010	73.447	0.000	0.000	0.000	0.000	0.000	0.000
257	A	473	HIS	0	-0.040	-0.001	69.569	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:217:THR)