FMO DATABASE

FMODB ID: M37LZ

Calculation Name: 4W8V-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4W8V

Chain ID: A

ChEMBL ID:

UniProt ID: Q8U1T1

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	239
LigandCharge	DGL=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2951115.979711
FMO2-HF: Nuclear repulsion	2858022.964119
FMO2-HF: Total energy	-93093.015592
FMO2-MP2: Total energy	-93368.675151

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:102:MET)

Summations of interaction energy for fragment #1(A:102: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.
-3.923	-1.273	2.165	-1.638	-3.177	-0.014

Interaction energy analysis for fragmet #1(A:102:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.005 / q_NPA : -0.017

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	104	ASN	0	0.028	0.010	2.479	-4.907	-2.423	2.165	-1.771	-2.878	-0.014
4	A	105	SER	0	-0.053	-0.030	3.544	0.763	0.929	0.000	0.133	-0.299	0.000
5	A	106	LEU	0	-0.065	-0.020	6.394	0.165	0.165	0.000	0.000	0.000	0.000
6	A	107	HIS	0	-0.015	-0.016	8.735	-0.107	-0.107	0.000	0.000	0.000	0.000
7	A	108	ALA	0	-0.003	-0.002	10.560	0.071	0.071	0.000	0.000	0.000	0.000
8	A	109	ILE	0	-0.027	-0.006	12.387	-0.002	-0.002	0.000	0.000	0.000	0.000
9	A	110	THR	0	-0.038	-0.027	14.790	0.024	0.024	0.000	0.000	0.000	0.000
10	A	111	GLY	0	0.054	0.025	17.774	-0.004	-0.004	0.000	0.000	0.000	0.000
11	A	112	LYS	1	0.846	0.914	21.122	0.102	0.102	0.000	0.000	0.000	0.000
12	A	113	PHE	0	0.002	-0.010	22.458	0.000	0.000	0.000	0.000	0.000	0.000
13	A	114	LYS	1	0.836	0.908	26.165	0.048	0.048	0.000	0.000	0.000	0.000
14	A	115	THR	0	0.000	-0.013	29.159	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	116	GLN	0	0.010	0.017	31.313	0.002	0.002	0.000	0.000	0.000	0.000
16	A	117	SER	0	-0.076	-0.066	33.977	0.002	0.002	0.000	0.000	0.000	0.000
17	A	118	ARG	1	0.878	0.919	34.042	0.010	0.010	0.000	0.000	0.000	0.000
18	A	119	LEU	0	0.013	0.024	27.679	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	120	VAL	0	-0.021	-0.003	32.198	0.002	0.002	0.000	0.000	0.000	0.000
20	A	121	VAL	0	0.014	0.005	26.511	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	122	GLY	0	0.025	0.014	29.684	0.002	0.002	0.000	0.000	0.000	0.000
22	A	123	LEU	0	-0.067	-0.039	28.096	0.000	0.000	0.000	0.000	0.000	0.000
23	A	124	GLY	0	0.042	0.021	27.112	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	125	ASP	-1	-0.929	-0.968	25.872	0.037	0.037	0.000	0.000	0.000	0.000
25	A	126	GLU	-1	-0.846	-0.884	23.464	0.037	0.037	0.000	0.000	0.000	0.000
26	A	127	SER	0	-0.011	-0.042	19.829	0.009	0.009	0.000	0.000	0.000	0.000
27	A	128	VAL	0	0.044	0.005	21.812	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	129	TYR	0	0.004	0.023	14.495	-0.009	-0.009	0.000	0.000	0.000	0.000
29	A	130	GLU	-1	-0.760	-0.823	19.120	0.051	0.051	0.000	0.000	0.000	0.000
30	A	131	THR	0	0.012	0.004	20.851	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	132	SER	0	-0.026	-0.033	21.216	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	133	ILE	0	-0.029	-0.007	17.958	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	134	ARG	1	0.802	0.866	21.637	-0.035	-0.035	0.000	0.000	0.000	0.000
34	A	135	LEU	0	-0.044	-0.028	24.645	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	136	LEU	0	-0.033	-0.017	24.323	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	137	ARG	1	0.792	0.876	19.426	-0.013	-0.013	0.000	0.000	0.000	0.000
37	A	138	ASN	0	0.006	0.006	21.950	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	139	TYR	0	-0.003	0.004	25.795	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	140	GLY	0	0.012	0.005	28.193	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	141	VAL	0	-0.011	-0.009	26.666	0.001	0.001	0.000	0.000	0.000	0.000
41	A	142	PRO	0	0.027	0.005	24.853	0.004	0.004	0.000	0.000	0.000	0.000
42	A	143	TYR	0	-0.037	-0.045	20.014	-0.009	-0.009	0.000	0.000	0.000	0.000
43	A	144	ILE	0	-0.012	-0.012	21.946	0.001	0.001	0.000	0.000	0.000	0.000
44	A	145	PRO	0	0.034	0.012	20.256	-0.008	-0.008	0.000	0.000	0.000	0.000
45	A	146	GLY	0	0.042	0.024	17.610	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	147	SER	0	-0.017	-0.012	18.697	-0.008	-0.008	0.000	0.000	0.000	0.000
47	A	148	ALA	0	0.030	0.017	20.467	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	149	ILE	0	0.008	0.014	20.097	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	150	LYS	1	0.836	0.952	17.135	0.082	0.082	0.000	0.000	0.000	0.000
50	A	151	GLY	0	0.010	0.008	21.750	0.001	0.001	0.000	0.000	0.000	0.000
51	A	152	VAL	0	-0.006	-0.007	25.129	0.001	0.001	0.000	0.000	0.000	0.000
52	A	153	THR	0	-0.005	-0.027	23.261	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	154	ARG	1	0.820	0.910	22.267	0.036	0.036	0.000	0.000	0.000	0.000
54	A	155	HIS	0	-0.028	0.002	26.470	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	156	LEU	0	0.022	0.010	27.885	0.002	0.002	0.000	0.000	0.000	0.000
56	A	157	THR	0	-0.052	-0.039	27.230	0.001	0.001	0.000	0.000	0.000	0.000
57	A	158	TYR	0	0.023	-0.005	26.678	0.003	0.003	0.000	0.000	0.000	0.000
58	A	159	TYR	0	0.016	0.013	32.435	0.003	0.003	0.000	0.000	0.000	0.000
59	A	160	VAL	0	-0.005	-0.001	33.114	0.002	0.002	0.000	0.000	0.000	0.000
60	A	161	LEU	0	0.012	-0.005	30.966	0.002	0.002	0.000	0.000	0.000	0.000
61	A	162	ALA	0	-0.006	0.009	35.134	0.002	0.002	0.000	0.000	0.000	0.000
62	A	163	GLU	-1	-0.778	-0.866	38.161	-0.030	-0.030	0.000	0.000	0.000	0.000
63	A	164	PHE	0	-0.004	-0.011	35.497	0.000	0.000	0.000	0.000	0.000	0.000
64	A	165	ILE	0	0.001	0.020	38.483	0.001	0.001	0.000	0.000	0.000	0.000
65	A	166	ASN	0	-0.070	-0.044	41.155	0.000	0.000	0.000	0.000	0.000	0.000
66	A	167	GLU	-1	-0.790	-0.917	44.043	-0.016	-0.016	0.000	0.000	0.000	0.000
67	A	168	GLY	0	0.058	0.052	47.002	0.001	0.001	0.000	0.000	0.000	0.000
68	A	169	ASN	0	-0.028	-0.037	45.318	0.000	0.000	0.000	0.000	0.000	0.000
69	A	170	ASP	-1	-0.843	-0.893	46.273	-0.011	-0.011	0.000	0.000	0.000	0.000
70	A	171	PHE	0	0.010	0.004	38.720	0.001	0.001	0.000	0.000	0.000	0.000
71	A	172	TYR	0	0.059	0.033	41.200	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	173	LYS	1	0.898	0.932	40.606	0.009	0.009	0.000	0.000	0.000	0.000
73	A	174	ARG	1	0.853	0.955	40.317	0.018	0.018	0.000	0.000	0.000	0.000
74	A	175	ALA	0	0.070	0.030	36.904	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	176	LYS	1	0.850	0.915	35.802	0.006	0.006	0.000	0.000	0.000	0.000
76	A	177	THR	0	-0.028	-0.022	36.200	0.001	0.001	0.000	0.000	0.000	0.000
77	A	178	VAL	0	0.013	0.011	32.409	0.000	0.000	0.000	0.000	0.000	0.000
78	A	179	GLN	0	-0.019	-0.015	31.721	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	180	ASP	-1	-0.793	-0.887	31.247	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	181	ALA	0	0.018	0.012	32.091	0.001	0.001	0.000	0.000	0.000	0.000
81	A	182	PHE	0	0.014	-0.009	26.714	0.001	0.001	0.000	0.000	0.000	0.000
82	A	183	MET	0	-0.048	-0.011	27.016	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	184	LYS	1	0.847	0.913	28.061	0.005	0.005	0.000	0.000	0.000	0.000
84	A	185	GLY	0	0.012	0.024	30.478	0.003	0.003	0.000	0.000	0.000	0.000
85	A	186	ASP	-1	-0.807	-0.894	29.860	-0.013	-0.013	0.000	0.000	0.000	0.000
86	A	187	PRO	0	0.010	0.008	28.393	0.001	0.001	0.000	0.000	0.000	0.000
87	A	188	LYS	1	0.804	0.883	29.637	0.027	0.027	0.000	0.000	0.000	0.000
88	A	189	GLU	-1	-0.918	-0.949	32.035	-0.008	-0.008	0.000	0.000	0.000	0.000
89	A	190	ILE	0	-0.041	-0.017	34.200	0.000	0.000	0.000	0.000	0.000	0.000
90	A	191	LEU	0	-0.034	-0.022	32.643	0.000	0.000	0.000	0.000	0.000	0.000
91	A	192	SER	0	0.000	0.005	36.060	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	193	ASN	0	-0.047	-0.023	37.070	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	194	ALA	0	-0.006	0.001	36.768	0.000	0.000	0.000	0.000	0.000	0.000
94	A	195	LYS	1	0.832	0.918	38.911	0.018	0.018	0.000	0.000	0.000	0.000
95	A	196	VAL	0	0.024	0.006	37.787	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	197	PRO	0	-0.033	0.000	39.218	0.001	0.001	0.000	0.000	0.000	0.000
97	A	198	GLU	-1	-0.886	-0.956	42.319	-0.023	-0.023	0.000	0.000	0.000	0.000
98	A	199	ARG	1	0.895	0.946	44.986	0.021	0.021	0.000	0.000	0.000	0.000
99	A	200	CYS	0	0.008	0.010	39.739	0.000	0.000	0.000	0.000	0.000	0.000
100	A	201	SER	0	-0.029	-0.050	38.770	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	202	ARG	1	0.841	0.898	35.700	0.038	0.038	0.000	0.000	0.000	0.000
102	A	203	LEU	0	0.037	0.019	33.639	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	204	CYS	0	-0.012	0.018	34.337	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	205	LYS	1	0.894	0.932	35.495	0.033	0.033	0.000	0.000	0.000	0.000
105	A	206	GLU	-1	-0.823	-0.878	32.775	-0.058	-0.058	0.000	0.000	0.000	0.000
106	A	207	PHE	0	0.033	0.008	28.932	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	208	LEU	0	-0.008	-0.013	31.010	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	209	ARG	1	0.847	0.906	32.463	0.052	0.052	0.000	0.000	0.000	0.000
109	A	210	ILE	0	-0.051	-0.006	26.194	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	211	PHE	0	-0.013	-0.014	25.804	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	212	GLY	0	0.029	0.028	29.622	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	213	DGL	-1	-0.943	-0.988	32.473	-0.058	-0.058	0.000	0.000	0.000	0.000
113	A	214	LYS	1	0.781	0.909	26.653	0.079	0.079	0.000	0.000	0.000	0.000
114	A	215	LYS	1	0.958	0.968	32.428	0.041	0.041	0.000	0.000	0.000	0.000
115	A	216	VAL	0	0.027	0.008	32.767	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	217	PRO	0	0.035	0.002	32.502	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	218	GLU	-1	-0.788	-0.880	28.730	-0.057	-0.057	0.000	0.000	0.000	0.000
118	A	219	ILE	0	0.019	0.009	28.099	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	220	ILE	0	-0.018	-0.004	27.832	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	221	ASP	-1	-0.808	-0.887	26.066	-0.034	-0.034	0.000	0.000	0.000	0.000
121	A	222	GLU	-1	-0.799	-0.888	23.606	-0.086	-0.086	0.000	0.000	0.000	0.000
122	A	223	LEU	0	0.011	0.000	22.920	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	224	ILE	0	-0.043	-0.019	23.345	0.000	0.000	0.000	0.000	0.000	0.000
124	A	225	ARG	1	0.729	0.825	18.352	0.094	0.094	0.000	0.000	0.000	0.000
125	A	226	ILE	0	0.003	0.010	18.862	-0.008	-0.008	0.000	0.000	0.000	0.000
126	A	227	PHE	0	-0.015	-0.038	18.989	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	228	GLY	0	0.064	0.050	20.402	0.002	0.002	0.000	0.000	0.000	0.000
128	A	229	THR	0	-0.075	-0.054	21.097	0.004	0.004	0.000	0.000	0.000	0.000
129	A	230	GLN	0	0.005	-0.015	23.202	0.004	0.004	0.000	0.000	0.000	0.000
130	A	231	LYS	1	0.854	0.920	24.812	0.007	0.007	0.000	0.000	0.000	0.000
131	A	232	LYS	1	0.918	0.963	21.184	0.029	0.029	0.000	0.000	0.000	0.000
132	A	233	GLU	-1	-0.817	-0.886	14.860	-0.045	-0.045	0.000	0.000	0.000	0.000
133	A	234	GLY	0	-0.034	-0.027	17.300	0.000	0.000	0.000	0.000	0.000	0.000
134	A	235	GLU	-1	-0.885	-0.912	14.547	-0.103	-0.103	0.000	0.000	0.000	0.000
135	A	236	VAL	0	-0.041	-0.017	13.830	-0.033	-0.033	0.000	0.000	0.000	0.000
136	A	237	VAL	0	0.024	0.012	10.045	0.029	0.029	0.000	0.000	0.000	0.000
137	A	238	PHE	0	-0.007	-0.022	13.432	-0.009	-0.009	0.000	0.000	0.000	0.000
138	A	239	PHE	0	-0.019	-0.012	9.492	0.008	0.008	0.000	0.000	0.000	0.000
139	A	240	ASP	-1	-0.796	-0.904	15.037	-0.020	-0.020	0.000	0.000	0.000	0.000
140	A	241	ALA	0	-0.031	0.003	17.372	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	242	ILE	0	0.011	-0.007	16.233	0.012	0.012	0.000	0.000	0.000	0.000
142	A	243	PRO	0	-0.017	-0.004	20.368	-0.010	-0.010	0.000	0.000	0.000	0.000
143	A	244	ILE	0	-0.026	-0.005	21.019	0.006	0.006	0.000	0.000	0.000	0.000
144	A	245	ALA	0	0.035	0.016	22.374	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	246	GLU	-1	-0.801	-0.882	20.770	-0.016	-0.016	0.000	0.000	0.000	0.000
146	A	247	GLU	-1	-0.822	-0.875	22.964	-0.083	-0.083	0.000	0.000	0.000	0.000
147	A	248	ILE	0	-0.073	-0.029	26.279	0.000	0.000	0.000	0.000	0.000	0.000
148	A	249	ALA	0	-0.030	0.001	28.652	0.002	0.002	0.000	0.000	0.000	0.000
149	A	250	ASP	-1	-0.877	-0.930	31.435	-0.019	-0.019	0.000	0.000	0.000	0.000
150	A	251	LYS	1	0.840	0.911	32.265	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	252	PRO	0	0.008	0.013	31.125	0.000	0.000	0.000	0.000	0.000	0.000
152	A	253	ILE	0	0.018	0.006	34.289	0.003	0.003	0.000	0.000	0.000	0.000
153	A	254	LEU	0	-0.034	-0.024	31.367	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	255	GLU	-1	-0.790	-0.865	35.595	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	256	LEU	0	-0.034	-0.018	34.720	0.000	0.000	0.000	0.000	0.000	0.000
156	A	257	ASP	-1	-0.834	-0.902	37.113	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	258	ILE	0	-0.016	-0.016	37.280	0.002	0.002	0.000	0.000	0.000	0.000
158	A	259	MET	0	-0.066	-0.025	36.427	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	260	ASN	0	0.037	0.014	37.702	0.001	0.001	0.000	0.000	0.000	0.000
160	A	261	PRO	0	-0.027	0.003	34.901	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	262	HIS	0	0.030	-0.021	37.006	0.000	0.000	0.000	0.000	0.000	0.000
162	A	263	TYR	0	-0.041	-0.005	32.585	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	264	GLY	0	0.062	0.032	37.119	0.001	0.001	0.000	0.000	0.000	0.000
164	A	265	PRO	0	-0.064	-0.024	37.019	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	266	TYR	0	0.080	0.030	35.396	0.000	0.000	0.000	0.000	0.000	0.000
166	A	267	TYR	0	-0.025	-0.006	34.498	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	268	GLN	0	-0.009	-0.024	39.938	0.002	0.002	0.000	0.000	0.000	0.000
168	A	269	SER	0	-0.029	-0.015	43.557	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	270	GLY	0	0.029	0.016	47.122	0.001	0.001	0.000	0.000	0.000	0.000
170	A	271	GLU	-1	-0.859	-0.918	46.669	-0.012	-0.012	0.000	0.000	0.000	0.000
171	A	272	LYS	1	0.820	0.903	43.632	0.012	0.012	0.000	0.000	0.000	0.000
172	A	273	ASN	0	0.003	-0.006	46.473	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	274	VAL	0	-0.015	0.005	40.784	0.000	0.000	0.000	0.000	0.000	0.000
174	A	275	PRO	0	0.020	0.016	43.218	0.000	0.000	0.000	0.000	0.000	0.000
175	A	276	PRO	0	-0.025	0.010	44.213	0.000	0.000	0.000	0.000	0.000	0.000
176	A	277	PRO	0	-0.013	-0.035	47.266	0.001	0.001	0.000	0.000	0.000	0.000
177	A	278	GLY	0	-0.022	-0.004	50.304	0.000	0.000	0.000	0.000	0.000	0.000
178	A	279	ASP	-1	-0.859	-0.905	43.869	0.002	0.002	0.000	0.000	0.000	0.000
179	A	280	TRP	0	-0.041	-0.043	44.929	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	281	TYR	0	-0.004	-0.003	40.381	0.000	0.000	0.000	0.000	0.000	0.000
181	A	282	ASP	-1	-0.848	-0.918	38.103	0.009	0.009	0.000	0.000	0.000	0.000
182	A	283	PRO	0	-0.036	-0.021	40.811	0.000	0.000	0.000	0.000	0.000	0.000
183	A	284	ILE	0	-0.021	-0.014	34.732	0.001	0.001	0.000	0.000	0.000	0.000
184	A	285	PRO	0	-0.008	0.004	38.061	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	286	ILE	0	0.009	-0.002	32.477	0.002	0.002	0.000	0.000	0.000	0.000
186	A	287	PHE	0	0.047	0.018	33.346	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	288	PHE	0	-0.020	-0.017	32.437	0.000	0.000	0.000	0.000	0.000	0.000
188	A	289	LEU	0	0.018	0.022	29.830	0.000	0.000	0.000	0.000	0.000	0.000
189	A	290	THR	0	-0.050	-0.027	32.492	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	291	VAL	0	0.025	0.004	29.520	0.001	0.001	0.000	0.000	0.000	0.000
191	A	292	PRO	0	0.013	0.010	32.930	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	293	LYS	1	0.908	0.949	33.428	0.026	0.026	0.000	0.000	0.000	0.000
193	A	294	ASP	-1	-0.825	-0.908	32.563	-0.037	-0.037	0.000	0.000	0.000	0.000
194	A	295	VAL	0	0.038	0.036	28.058	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	296	PRO	0	-0.002	0.007	25.457	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	297	PHE	0	0.008	-0.018	23.157	0.008	0.008	0.000	0.000	0.000	0.000
197	A	298	LEU	0	0.001	0.011	16.159	-0.010	-0.010	0.000	0.000	0.000	0.000
198	A	299	VAL	0	-0.004	-0.007	19.498	0.011	0.011	0.000	0.000	0.000	0.000
199	A	300	ALA	0	0.016	-0.007	14.702	-0.016	-0.016	0.000	0.000	0.000	0.000
200	A	301	VAL	0	-0.003	0.009	15.039	0.019	0.019	0.000	0.000	0.000	0.000
201	A	302	GLY	0	0.036	0.004	11.599	-0.035	-0.035	0.000	0.000	0.000	0.000
202	A	303	GLY	0	0.092	0.049	11.977	0.027	0.027	0.000	0.000	0.000	0.000
203	A	304	ARG	1	0.947	0.977	9.029	-0.008	-0.008	0.000	0.000	0.000	0.000
204	A	305	ASP	-1	-0.754	-0.856	12.594	-0.158	-0.158	0.000	0.000	0.000	0.000
205	A	306	ARG	1	0.873	0.931	16.280	0.267	0.267	0.000	0.000	0.000	0.000
206	A	307	GLU	-1	-0.786	-0.874	17.040	-0.105	-0.105	0.000	0.000	0.000	0.000
207	A	308	LEU	0	-0.053	-0.029	17.753	0.011	0.011	0.000	0.000	0.000	0.000
208	A	309	THR	0	-0.008	-0.019	14.753	0.007	0.007	0.000	0.000	0.000	0.000
209	A	310	GLU	-1	-0.818	-0.895	17.752	-0.197	-0.197	0.000	0.000	0.000	0.000
210	A	311	LYS	1	0.800	0.900	20.487	0.113	0.113	0.000	0.000	0.000	0.000
211	A	312	ALA	0	0.010	0.002	19.047	0.010	0.010	0.000	0.000	0.000	0.000
212	A	313	PHE	0	0.030	0.007	19.319	0.010	0.010	0.000	0.000	0.000	0.000
213	A	314	SER	0	-0.029	-0.024	21.031	0.011	0.011	0.000	0.000	0.000	0.000
214	A	315	LEU	0	-0.024	-0.012	24.159	0.010	0.010	0.000	0.000	0.000	0.000
215	A	316	VAL	0	0.020	0.009	20.523	0.008	0.008	0.000	0.000	0.000	0.000
216	A	317	LYS	1	0.816	0.903	23.905	0.107	0.107	0.000	0.000	0.000	0.000
217	A	318	LEU	0	-0.021	-0.004	26.110	0.007	0.007	0.000	0.000	0.000	0.000
218	A	319	ALA	0	0.007	0.004	26.364	0.006	0.006	0.000	0.000	0.000	0.000
219	A	320	LEU	0	0.013	-0.001	23.621	0.006	0.006	0.000	0.000	0.000	0.000
220	A	321	ARG	1	0.780	0.867	28.086	0.058	0.058	0.000	0.000	0.000	0.000
221	A	322	ASP	-1	-0.742	-0.838	31.190	-0.041	-0.041	0.000	0.000	0.000	0.000
222	A	323	LEU	0	-0.069	-0.033	30.710	0.004	0.004	0.000	0.000	0.000	0.000
223	A	324	GLY	0	0.000	0.004	30.207	0.003	0.003	0.000	0.000	0.000	0.000
224	A	325	VAL	0	-0.039	-0.029	25.503	0.000	0.000	0.000	0.000	0.000	0.000
225	A	326	GLY	0	0.038	0.018	28.804	0.001	0.001	0.000	0.000	0.000	0.000
226	A	327	ALA	0	0.002	-0.001	30.210	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	328	LYS	1	0.897	0.926	33.727	0.004	0.004	0.000	0.000	0.000	0.000
228	A	329	THR	0	0.036	0.042	31.942	0.000	0.000	0.000	0.000	0.000	0.000
229	A	330	SER	0	-0.008	0.001	35.368	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	331	LEU	0	-0.018	-0.004	38.540	0.000	0.000	0.000	0.000	0.000	0.000
231	A	332	GLY	0	0.006	0.008	38.049	0.000	0.000	0.000	0.000	0.000	0.000
232	A	333	TYR	0	-0.003	0.006	35.213	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	334	GLY	0	0.026	-0.003	31.577	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	335	ARG	1	0.799	0.917	30.550	0.027	0.027	0.000	0.000	0.000	0.000
235	A	336	LEU	0	-0.017	-0.016	26.192	0.002	0.002	0.000	0.000	0.000	0.000
236	A	337	VAL	0	-0.038	-0.020	29.300	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	338	GLU	-1	-0.828	-0.903	24.840	-0.103	-0.103	0.000	0.000	0.000	0.000
238	A	339	TYR	0	-0.074	-0.064	25.378	0.006	0.006	0.000	0.000	0.000	0.000
239	A	340	VAL	0	0.018	0.020	24.844	-0.008	-0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:102:MET)