FMO DATABASE

FMODB ID: R8968

Calculation Name: 3BYI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3BYI

Chain ID: A

ChEMBL ID:

UniProt ID: Q53QZ3

Base Structure: X-ray

Registration Date: 2023-09-21

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	211
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2556251.481686
FMO2-HF: Nuclear repulsion	2471293.199567
FMO2-HF: Total energy	-84958.282119
FMO2-MP2: Total energy	-85205.061225

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:261:MET)

Summations of interaction energy for fragment #1(A:261:MET)

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.
-1.172	0.75	-0.022	-0.898	-1.003	0.004

Interaction energy analysis for fragmet #1(A:261:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.000 / q_NPA : 0.001

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	263	PRO	0	0.001	0.012	3.837	-1.765	0.157	-0.022	-0.898	-1.003	0.004
4	A	264	SER	0	0.034	0.024	6.550	0.189	0.189	0.000	0.000	0.000	0.000
5	A	265	LEU	0	0.109	0.047	9.107	0.000	0.000	0.000	0.000	0.000	0.000
6	A	266	LYS	1	0.930	0.966	12.721	0.078	0.078	0.000	0.000	0.000	0.000
7	A	267	THR	0	-0.022	-0.020	8.034	0.016	0.016	0.000	0.000	0.000	0.000
8	A	268	LEU	0	-0.014	-0.021	9.962	0.022	0.022	0.000	0.000	0.000	0.000
9	A	269	GLN	0	0.004	0.011	12.454	0.021	0.021	0.000	0.000	0.000	0.000
10	A	270	GLU	-1	-0.893	-0.936	13.616	-0.039	-0.039	0.000	0.000	0.000	0.000
11	A	271	LYS	1	0.852	0.923	7.978	0.318	0.318	0.000	0.000	0.000	0.000
12	A	272	GLY	0	0.067	0.043	13.993	0.009	0.009	0.000	0.000	0.000	0.000
13	A	273	LEU	0	-0.111	-0.052	10.990	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	274	ILE	0	-0.021	-0.007	13.891	0.007	0.007	0.000	0.000	0.000	0.000
15	A	275	LYS	1	0.923	0.963	16.931	0.062	0.062	0.000	0.000	0.000	0.000
16	A	276	ASP	-1	-0.918	-0.967	19.054	-0.092	-0.092	0.000	0.000	0.000	0.000
17	A	277	GLN	0	-0.049	0.000	21.611	0.003	0.003	0.000	0.000	0.000	0.000
18	A	278	ILE	0	-0.012	-0.008	24.955	0.005	0.005	0.000	0.000	0.000	0.000
19	A	279	PHE	0	-0.025	-0.037	25.215	0.004	0.004	0.000	0.000	0.000	0.000
20	A	280	GLY	0	0.068	0.051	25.318	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	281	SER	0	-0.074	-0.028	26.900	0.001	0.001	0.000	0.000	0.000	0.000
22	A	282	HIS	0	-0.012	-0.040	28.849	0.001	0.001	0.000	0.000	0.000	0.000
23	A	283	LEU	0	0.064	0.029	32.431	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	284	HIS	1	0.834	0.880	35.109	0.019	0.019	0.000	0.000	0.000	0.000
25	A	285	LYS	1	0.979	1.006	27.923	0.036	0.036	0.000	0.000	0.000	0.000
26	A	286	VAL	0	0.004	0.007	30.715	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	287	CYS	0	-0.049	-0.017	33.058	0.000	0.000	0.000	0.000	0.000	0.000
28	A	288	GLU	-1	-0.896	-0.941	35.283	-0.019	-0.019	0.000	0.000	0.000	0.000
29	A	289	ARG	1	0.810	0.910	27.246	0.042	0.042	0.000	0.000	0.000	0.000
30	A	290	GLU	-1	-0.857	-0.931	33.972	-0.030	-0.030	0.000	0.000	0.000	0.000
31	A	291	ASN	0	-0.035	0.002	36.046	0.001	0.001	0.000	0.000	0.000	0.000
32	A	292	SER	0	-0.057	-0.023	37.917	0.001	0.001	0.000	0.000	0.000	0.000
33	A	293	THR	0	-0.046	-0.080	40.549	0.000	0.000	0.000	0.000	0.000	0.000
34	A	294	VAL	0	0.010	-0.022	39.970	0.000	0.000	0.000	0.000	0.000	0.000
35	A	295	PRO	0	0.016	0.014	34.807	0.000	0.000	0.000	0.000	0.000	0.000
36	A	296	TRP	0	0.060	0.014	35.057	0.001	0.001	0.000	0.000	0.000	0.000
37	A	297	PHE	0	0.023	0.014	31.279	0.000	0.000	0.000	0.000	0.000	0.000
38	A	298	VAL	0	0.018	0.001	34.415	0.001	0.001	0.000	0.000	0.000	0.000
39	A	299	LYS	1	0.915	0.958	37.105	0.022	0.022	0.000	0.000	0.000	0.000
40	A	300	GLN	0	0.040	0.020	33.991	0.000	0.000	0.000	0.000	0.000	0.000
41	A	301	CYS	0	-0.040	-0.005	34.636	0.000	0.000	0.000	0.000	0.000	0.000
42	A	302	ILE	0	-0.016	-0.004	37.382	0.001	0.001	0.000	0.000	0.000	0.000
43	A	303	GLU	-1	-0.937	-0.963	40.563	-0.021	-0.021	0.000	0.000	0.000	0.000
44	A	304	ALA	0	0.017	0.007	38.319	0.001	0.001	0.000	0.000	0.000	0.000
45	A	305	VAL	0	-0.029	-0.020	39.130	0.001	0.001	0.000	0.000	0.000	0.000
46	A	306	GLU	-1	-0.867	-0.943	41.618	-0.015	-0.015	0.000	0.000	0.000	0.000
47	A	307	LYS	1	0.835	0.924	41.814	0.021	0.021	0.000	0.000	0.000	0.000
48	A	308	ARG	1	0.844	0.919	36.314	0.023	0.023	0.000	0.000	0.000	0.000
49	A	309	GLY	0	0.024	0.000	42.557	0.000	0.000	0.000	0.000	0.000	0.000
50	A	310	LEU	0	-0.049	-0.020	43.356	0.000	0.000	0.000	0.000	0.000	0.000
51	A	311	ASP	-1	-0.856	-0.939	46.705	-0.013	-0.013	0.000	0.000	0.000	0.000
52	A	312	VAL	0	0.005	0.020	41.534	0.000	0.000	0.000	0.000	0.000	0.000
53	A	313	ASP	-1	-0.853	-0.936	44.970	-0.013	-0.013	0.000	0.000	0.000	0.000
54	A	314	GLY	0	-0.060	-0.042	43.131	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	315	ILE	0	0.022	0.036	40.399	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	316	TYR	0	0.024	-0.040	38.827	0.000	0.000	0.000	0.000	0.000	0.000
57	A	317	ARG	1	0.878	0.961	39.061	0.013	0.013	0.000	0.000	0.000	0.000
58	A	318	VAL	0	-0.003	0.000	37.206	0.000	0.000	0.000	0.000	0.000	0.000
59	A	319	SER	0	-0.062	-0.023	32.823	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	320	GLY	0	0.095	0.047	32.636	0.001	0.001	0.000	0.000	0.000	0.000
61	A	321	ASN	0	0.036	0.009	26.938	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	322	LEU	0	0.063	0.029	25.251	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	323	ALA	0	0.016	0.004	22.865	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	324	THR	0	-0.024	-0.013	23.733	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	325	ILE	0	0.012	0.008	26.361	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	326	GLN	0	-0.002	-0.009	21.740	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	327	LYS	1	0.945	0.978	21.661	0.028	0.028	0.000	0.000	0.000	0.000
68	A	328	LEU	0	0.022	0.022	23.370	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	329	ARG	1	0.820	0.889	20.926	0.062	0.062	0.000	0.000	0.000	0.000
70	A	330	PHE	0	-0.043	-0.016	17.230	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	331	ILE	0	0.057	0.024	22.418	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	332	VAL	0	-0.010	0.000	24.385	0.000	0.000	0.000	0.000	0.000	0.000
73	A	333	ASN	0	0.024	0.014	22.166	0.006	0.006	0.000	0.000	0.000	0.000
74	A	334	GLN	0	-0.056	-0.033	17.882	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	335	GLU	-1	-0.860	-0.943	22.588	-0.049	-0.049	0.000	0.000	0.000	0.000
76	A	336	GLU	-1	-0.918	-0.943	22.515	-0.063	-0.063	0.000	0.000	0.000	0.000
77	A	337	LYS	1	0.925	0.955	26.384	0.043	0.043	0.000	0.000	0.000	0.000
78	A	338	LEU	0	0.027	0.014	29.289	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	339	ASN	0	0.046	0.025	31.113	0.003	0.003	0.000	0.000	0.000	0.000
80	A	340	LEU	0	-0.003	-0.017	32.929	0.000	0.000	0.000	0.000	0.000	0.000
81	A	341	ASP	-1	-0.826	-0.900	35.237	-0.021	-0.021	0.000	0.000	0.000	0.000
82	A	342	ASP	-1	-0.932	-0.950	31.825	-0.031	-0.031	0.000	0.000	0.000	0.000
83	A	343	SER	0	0.029	0.004	33.528	0.000	0.000	0.000	0.000	0.000	0.000
84	A	344	GLN	0	-0.048	-0.024	26.181	0.000	0.000	0.000	0.000	0.000	0.000
85	A	345	TRP	0	-0.061	-0.041	26.636	0.000	0.000	0.000	0.000	0.000	0.000
86	A	346	GLU	-1	-0.888	-0.944	32.853	-0.020	-0.020	0.000	0.000	0.000	0.000
87	A	347	ASP	-1	-0.870	-0.928	33.769	-0.019	-0.019	0.000	0.000	0.000	0.000
88	A	348	ILE	0	0.041	0.009	34.879	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	349	HIS	0	0.025	-0.002	35.561	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	350	VAL	0	-0.034	-0.019	29.829	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	351	VAL	0	0.019	0.020	32.023	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	352	THR	0	0.002	0.005	34.354	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	353	GLY	0	-0.014	-0.017	32.469	0.000	0.000	0.000	0.000	0.000	0.000
94	A	354	ALA	0	0.021	0.012	30.164	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	355	LEU	0	0.018	0.010	31.197	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	356	LYS	1	0.847	0.896	34.184	0.021	0.021	0.000	0.000	0.000	0.000
97	A	357	MET	0	-0.028	-0.004	26.226	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	358	PHE	0	0.025	0.022	30.119	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	359	PHE	0	0.007	-0.016	31.333	0.000	0.000	0.000	0.000	0.000	0.000
100	A	360	ARG	1	0.888	0.935	31.314	0.025	0.025	0.000	0.000	0.000	0.000
101	A	361	GLU	-1	-0.798	-0.878	24.583	-0.053	-0.053	0.000	0.000	0.000	0.000
102	A	362	LEU	0	-0.028	0.013	28.924	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	363	PRO	0	0.005	0.008	29.553	0.001	0.001	0.000	0.000	0.000	0.000
104	A	364	GLU	-1	-0.910	-0.949	31.009	-0.017	-0.017	0.000	0.000	0.000	0.000
105	A	365	PRO	0	-0.007	0.007	34.804	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	366	LEU	0	-0.014	-0.003	36.844	0.001	0.001	0.000	0.000	0.000	0.000
107	A	367	PHE	0	-0.006	-0.006	39.237	0.001	0.001	0.000	0.000	0.000	0.000
108	A	368	PRO	0	-0.009	0.005	40.162	0.000	0.000	0.000	0.000	0.000	0.000
109	A	369	TYR	0	0.139	0.050	34.295	0.001	0.001	0.000	0.000	0.000	0.000
110	A	370	SER	0	-0.026	-0.012	41.288	0.001	0.001	0.000	0.000	0.000	0.000
111	A	371	PHE	0	-0.018	-0.021	44.017	0.001	0.001	0.000	0.000	0.000	0.000
112	A	372	PHE	0	0.023	0.019	43.656	0.001	0.001	0.000	0.000	0.000	0.000
113	A	373	GLU	-1	-0.872	-0.939	45.757	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	374	GLN	0	0.031	0.003	48.723	0.001	0.001	0.000	0.000	0.000	0.000
115	A	375	PHE	0	0.028	-0.005	46.425	0.000	0.000	0.000	0.000	0.000	0.000
116	A	376	VAL	0	-0.009	0.001	48.118	0.000	0.000	0.000	0.000	0.000	0.000
117	A	377	GLU	-1	-0.960	-0.981	50.759	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	378	ALA	0	-0.062	-0.024	52.983	0.000	0.000	0.000	0.000	0.000	0.000
119	A	379	ILE	0	0.005	-0.013	50.674	0.000	0.000	0.000	0.000	0.000	0.000
120	A	380	LYS	1	0.883	0.951	52.674	0.008	0.008	0.000	0.000	0.000	0.000
121	A	381	LYS	1	0.892	0.973	56.448	0.008	0.008	0.000	0.000	0.000	0.000
122	A	382	GLN	0	0.070	0.021	59.465	0.000	0.000	0.000	0.000	0.000	0.000
123	A	383	ASP	-1	-0.833	-0.899	62.766	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	384	ASN	0	0.017	-0.015	58.651	0.000	0.000	0.000	0.000	0.000	0.000
125	A	385	ASN	0	0.054	0.021	59.932	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	386	THR	0	-0.009	-0.002	60.583	0.000	0.000	0.000	0.000	0.000	0.000
127	A	387	ARG	1	0.816	0.921	56.639	0.008	0.008	0.000	0.000	0.000	0.000
128	A	388	ILE	0	-0.019	-0.001	56.571	0.000	0.000	0.000	0.000	0.000	0.000
129	A	389	GLU	-1	-0.907	-0.953	56.695	-0.009	-0.009	0.000	0.000	0.000	0.000
130	A	390	ALA	0	-0.024	-0.002	56.359	0.000	0.000	0.000	0.000	0.000	0.000
131	A	391	VAL	0	0.038	0.005	51.438	0.000	0.000	0.000	0.000	0.000	0.000
132	A	392	LYS	1	0.958	0.989	52.384	0.009	0.009	0.000	0.000	0.000	0.000
133	A	393	SER	0	-0.032	-0.025	53.958	0.000	0.000	0.000	0.000	0.000	0.000
134	A	394	LEU	0	-0.067	-0.030	50.134	0.000	0.000	0.000	0.000	0.000	0.000
135	A	395	VAL	0	0.049	0.024	48.831	0.000	0.000	0.000	0.000	0.000	0.000
136	A	396	GLN	0	-0.031	-0.030	49.449	0.000	0.000	0.000	0.000	0.000	0.000
137	A	397	LYS	1	0.910	0.969	50.393	0.009	0.009	0.000	0.000	0.000	0.000
138	A	398	LEU	0	-0.043	0.011	44.336	0.000	0.000	0.000	0.000	0.000	0.000
139	A	399	PRO	0	0.004	0.002	42.175	0.000	0.000	0.000	0.000	0.000	0.000
140	A	400	PRO	0	0.058	0.015	44.327	0.000	0.000	0.000	0.000	0.000	0.000
141	A	401	PRO	0	0.052	0.023	39.785	0.000	0.000	0.000	0.000	0.000	0.000
142	A	402	ASN	0	0.017	0.022	39.682	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	403	ARG	1	0.949	0.981	42.377	0.013	0.013	0.000	0.000	0.000	0.000
144	A	404	ASP	-1	-0.831	-0.876	44.175	-0.015	-0.015	0.000	0.000	0.000	0.000
145	A	405	THR	0	-0.006	-0.022	39.006	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	406	MET	0	-0.058	-0.014	42.407	0.000	0.000	0.000	0.000	0.000	0.000
147	A	407	LYS	1	0.948	0.992	44.539	0.013	0.013	0.000	0.000	0.000	0.000
148	A	408	VAL	0	0.011	0.006	42.875	0.000	0.000	0.000	0.000	0.000	0.000
149	A	409	LEU	0	0.014	0.010	40.475	0.000	0.000	0.000	0.000	0.000	0.000
150	A	410	PHE	0	0.023	-0.012	43.680	0.000	0.000	0.000	0.000	0.000	0.000
151	A	411	GLY	0	0.030	0.018	46.859	0.001	0.001	0.000	0.000	0.000	0.000
152	A	412	HIS	0	0.009	0.021	42.932	0.000	0.000	0.000	0.000	0.000	0.000
153	A	413	LEU	0	0.001	-0.006	42.893	0.000	0.000	0.000	0.000	0.000	0.000
154	A	414	THR	0	-0.038	-0.032	46.814	0.001	0.001	0.000	0.000	0.000	0.000
155	A	415	LYS	1	0.893	0.946	48.628	0.015	0.015	0.000	0.000	0.000	0.000
156	A	416	ILE	0	-0.024	0.006	44.894	0.000	0.000	0.000	0.000	0.000	0.000
157	A	417	VAL	0	0.014	0.019	48.297	0.000	0.000	0.000	0.000	0.000	0.000
158	A	418	ALA	0	0.011	0.010	51.141	0.000	0.000	0.000	0.000	0.000	0.000
159	A	419	LYS	1	0.831	0.914	50.277	0.013	0.013	0.000	0.000	0.000	0.000
160	A	420	ALA	0	0.079	0.056	51.012	0.000	0.000	0.000	0.000	0.000	0.000
161	A	421	SER	0	-0.082	-0.047	52.020	0.000	0.000	0.000	0.000	0.000	0.000
162	A	422	LYS	1	0.874	0.947	50.668	0.011	0.011	0.000	0.000	0.000	0.000
163	A	423	ASN	0	0.051	0.018	46.580	0.000	0.000	0.000	0.000	0.000	0.000
164	A	424	LEU	0	-0.004	0.009	47.191	0.000	0.000	0.000	0.000	0.000	0.000
165	A	425	MET	0	-0.085	-0.020	43.426	0.000	0.000	0.000	0.000	0.000	0.000
166	A	426	SER	0	0.038	0.006	48.267	0.000	0.000	0.000	0.000	0.000	0.000
167	A	427	THR	0	0.048	0.004	48.757	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	428	GLN	0	0.014	0.015	48.975	0.000	0.000	0.000	0.000	0.000	0.000
169	A	429	SER	0	-0.050	-0.033	45.890	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	430	LEU	0	0.028	0.011	43.746	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	431	GLY	0	0.052	0.027	44.062	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	432	ILE	0	-0.015	-0.009	42.363	0.000	0.000	0.000	0.000	0.000	0.000
173	A	433	VAL	0	-0.060	-0.014	38.893	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	434	PHE	0	0.003	-0.044	39.237	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	435	GLY	0	0.041	0.038	41.293	0.000	0.000	0.000	0.000	0.000	0.000
176	A	436	PRO	0	0.020	0.000	38.250	0.000	0.000	0.000	0.000	0.000	0.000
177	A	437	THR	0	-0.122	-0.048	35.993	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	438	LEU	0	-0.027	-0.008	36.875	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	439	LEU	0	-0.023	-0.013	39.541	0.000	0.000	0.000	0.000	0.000	0.000
180	A	440	ARG	1	0.824	0.943	32.500	0.026	0.026	0.000	0.000	0.000	0.000
181	A	441	ALA	0	0.076	0.034	38.182	0.000	0.000	0.000	0.000	0.000	0.000
182	A	442	GLU	-1	-0.895	-0.958	37.375	-0.017	-0.017	0.000	0.000	0.000	0.000
183	A	443	ASN	0	0.007	-0.027	35.291	0.002	0.002	0.000	0.000	0.000	0.000
184	A	444	GLU	-1	-0.895	-0.914	38.755	-0.015	-0.015	0.000	0.000	0.000	0.000
185	A	445	THR	0	0.017	-0.001	41.032	0.000	0.000	0.000	0.000	0.000	0.000
186	A	446	GLY	0	-0.008	-0.002	43.056	0.000	0.000	0.000	0.000	0.000	0.000
187	A	447	ASN	0	-0.004	-0.009	44.803	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	448	MET	0	0.097	0.055	39.142	0.000	0.000	0.000	0.000	0.000	0.000
189	A	449	ALA	0	0.044	0.005	44.076	0.000	0.000	0.000	0.000	0.000	0.000
190	A	450	ILE	0	-0.009	-0.004	46.509	0.000	0.000	0.000	0.000	0.000	0.000
191	A	451	HIS	1	0.849	0.930	43.133	0.011	0.011	0.000	0.000	0.000	0.000
192	A	452	MET	0	-0.002	0.015	42.291	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	453	VAL	0	0.006	0.007	44.823	0.000	0.000	0.000	0.000	0.000	0.000
194	A	454	TYR	0	0.009	-0.012	47.177	0.000	0.000	0.000	0.000	0.000	0.000
195	A	455	GLN	0	0.035	0.009	40.846	0.000	0.000	0.000	0.000	0.000	0.000
196	A	456	ASN	0	0.051	0.015	44.589	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	457	GLN	0	0.012	0.012	46.822	0.000	0.000	0.000	0.000	0.000	0.000
198	A	458	ILE	0	-0.015	0.004	47.315	0.000	0.000	0.000	0.000	0.000	0.000
199	A	459	ALA	0	-0.019	-0.014	45.206	0.000	0.000	0.000	0.000	0.000	0.000
200	A	460	GLU	-1	-0.837	-0.929	47.285	-0.011	-0.011	0.000	0.000	0.000	0.000
201	A	461	LEU	0	-0.017	0.011	50.318	0.000	0.000	0.000	0.000	0.000	0.000
202	A	462	MET	0	-0.049	-0.025	47.248	0.000	0.000	0.000	0.000	0.000	0.000
203	A	463	LEU	0	-0.039	-0.004	47.644	0.000	0.000	0.000	0.000	0.000	0.000
204	A	464	SER	0	-0.066	-0.054	50.620	0.000	0.000	0.000	0.000	0.000	0.000
205	A	465	GLU	-1	-0.838	-0.927	54.044	-0.009	-0.009	0.000	0.000	0.000	0.000
206	A	466	TYR	0	-0.001	0.019	49.530	0.000	0.000	0.000	0.000	0.000	0.000
207	A	467	SER	0	-0.006	-0.015	53.467	0.000	0.000	0.000	0.000	0.000	0.000
208	A	468	LYS	1	0.938	0.977	56.459	0.009	0.009	0.000	0.000	0.000	0.000
209	A	469	ILE	0	-0.031	-0.002	52.019	0.000	0.000	0.000	0.000	0.000	0.000
210	A	470	PHE	0	-0.016	-0.026	48.186	0.000	0.000	0.000	0.000	0.000	0.000
211	A	471	GLY	0	-0.055	-0.015	53.459	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:261:MET)