FMO DATABASE

FMODB ID: LJ2V9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2944932.602704
FMO2-HF: Nuclear repulsion	2851841.308055
FMO2-HF: Total energy	-93091.294649
FMO2-MP2: Total energy	-93366.831756

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.
-3.677	-0.72	1.606	-1.512	-3.052	-0.012

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 : -0.023 / q_NPA : -0.013

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	0.035	-0.009	2.638	-4.461	-1.815	1.606	-1.500	-2.752	-0.012
4	A	105	SER	0	-0.065	-0.017	4.001	0.477	0.788	0.000	-0.012	-0.300	0.000
5	A	106	LEU	0	-0.035	-0.009	6.140	0.259	0.259	0.000	0.000	0.000	0.000
6	A	107	HIS	0	-0.041	-0.022	8.968	-0.136	-0.136	0.000	0.000	0.000	0.000
7	A	108	ALA	0	0.014	-0.002	10.821	0.058	0.058	0.000	0.000	0.000	0.000
8	A	109	ILE	0	-0.014	0.006	12.686	0.002	0.002	0.000	0.000	0.000	0.000
9	A	110	THR	0	-0.030	-0.028	14.891	0.023	0.023	0.000	0.000	0.000	0.000
10	A	111	GLY	0	0.071	0.037	17.719	-0.001	-0.001	0.000	0.000	0.000	0.000
11	A	112	LYS	1	0.844	0.906	20.929	0.102	0.102	0.000	0.000	0.000	0.000
12	A	113	PHE	0	-0.017	-0.016	22.470	0.002	0.002	0.000	0.000	0.000	0.000
13	A	114	LYS	1	0.984	1.018	25.797	0.054	0.054	0.000	0.000	0.000	0.000
14	A	115	THR	0	-0.012	-0.015	28.756	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	116	GLN	0	-0.038	-0.015	30.646	0.002	0.002	0.000	0.000	0.000	0.000
16	A	117	SER	0	-0.060	-0.054	33.615	0.002	0.002	0.000	0.000	0.000	0.000
17	A	118	ARG	1	0.975	0.984	33.463	0.014	0.014	0.000	0.000	0.000	0.000
18	A	119	LEU	0	0.039	0.035	27.153	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	120	VAL	0	-0.011	0.018	31.848	0.003	0.003	0.000	0.000	0.000	0.000
20	A	121	VAL	0	0.024	0.009	26.456	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	122	GLY	0	0.030	0.021	29.173	0.002	0.002	0.000	0.000	0.000	0.000
22	A	123	LEU	0	-0.051	-0.039	27.354	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	124	GLY	0	0.011	0.010	26.096	0.000	0.000	0.000	0.000	0.000	0.000
24	A	125	ASP	-1	-0.924	-0.965	25.718	0.035	0.035	0.000	0.000	0.000	0.000
25	A	126	GLU	-1	-0.885	-0.926	23.172	0.033	0.033	0.000	0.000	0.000	0.000
26	A	127	SER	0	0.025	0.014	19.192	0.011	0.011	0.000	0.000	0.000	0.000
27	A	128	VAL	0	0.078	0.011	20.959	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	129	TYR	0	-0.002	0.009	14.163	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	130	GLU	-1	-0.767	-0.816	18.721	0.033	0.033	0.000	0.000	0.000	0.000
30	A	131	THR	0	0.042	0.020	20.232	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	132	SER	0	-0.063	-0.040	20.233	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	133	ILE	0	-0.011	-0.010	16.943	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	134	ARG	1	0.817	0.909	20.828	-0.031	-0.031	0.000	0.000	0.000	0.000
34	A	135	LEU	0	-0.043	-0.028	23.852	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	136	LEU	0	-0.036	-0.015	23.150	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	137	ARG	1	0.894	0.958	19.694	-0.040	-0.040	0.000	0.000	0.000	0.000
37	A	138	ASN	0	0.054	0.019	21.155	-0.009	-0.009	0.000	0.000	0.000	0.000
38	A	139	TYR	0	0.019	0.014	25.277	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	140	GLY	0	0.013	0.011	27.459	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	141	VAL	0	-0.013	-0.008	26.077	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	142	PRO	0	0.010	0.009	24.521	0.003	0.003	0.000	0.000	0.000	0.000
42	A	143	TYR	0	-0.115	-0.133	19.131	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	144	ILE	0	-0.026	-0.011	21.711	0.002	0.002	0.000	0.000	0.000	0.000
44	A	145	PRO	0	0.051	0.020	19.613	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	146	GLY	0	0.060	0.027	17.314	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	147	SER	0	-0.046	-0.027	18.392	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	148	ALA	0	0.036	0.016	20.297	0.001	0.001	0.000	0.000	0.000	0.000
48	A	149	ILE	0	0.018	0.015	19.742	0.000	0.000	0.000	0.000	0.000	0.000
49	A	150	LYS	1	0.896	0.965	18.144	0.070	0.070	0.000	0.000	0.000	0.000
50	A	151	GLY	0	-0.007	-0.002	21.652	0.002	0.002	0.000	0.000	0.000	0.000
51	A	152	VAL	0	0.026	0.013	25.022	0.001	0.001	0.000	0.000	0.000	0.000
52	A	153	THR	0	0.012	-0.011	23.300	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	154	ARG	1	0.942	0.965	22.403	0.041	0.041	0.000	0.000	0.000	0.000
54	A	155	HIS	0	-0.030	0.007	26.360	0.000	0.000	0.000	0.000	0.000	0.000
55	A	156	LEU	0	0.034	0.014	28.254	0.003	0.003	0.000	0.000	0.000	0.000
56	A	157	THR	0	-0.064	-0.040	26.963	0.002	0.002	0.000	0.000	0.000	0.000
57	A	158	TYR	0	0.029	-0.006	26.948	0.003	0.003	0.000	0.000	0.000	0.000
58	A	159	TYR	0	-0.013	0.001	32.264	0.003	0.003	0.000	0.000	0.000	0.000
59	A	160	VAL	0	0.012	0.003	33.007	0.002	0.002	0.000	0.000	0.000	0.000
60	A	161	LEU	0	0.031	0.005	31.105	0.002	0.002	0.000	0.000	0.000	0.000
61	A	162	ALA	0	0.000	0.020	35.037	0.002	0.002	0.000	0.000	0.000	0.000
62	A	163	GLU	-1	-0.840	-0.905	37.882	-0.034	-0.034	0.000	0.000	0.000	0.000
63	A	164	PHE	0	-0.011	-0.012	35.952	0.000	0.000	0.000	0.000	0.000	0.000
64	A	165	ILE	0	0.006	0.014	38.218	0.001	0.001	0.000	0.000	0.000	0.000
65	A	166	ASN	0	-0.101	-0.074	41.318	0.000	0.000	0.000	0.000	0.000	0.000
66	A	167	GLU	-1	-0.851	-0.929	44.279	-0.019	-0.019	0.000	0.000	0.000	0.000
67	A	168	GLY	0	0.060	0.056	47.526	0.001	0.001	0.000	0.000	0.000	0.000
68	A	169	ASN	0	-0.048	-0.020	45.419	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	170	ASP	-1	-0.835	-0.934	46.447	-0.015	-0.015	0.000	0.000	0.000	0.000
70	A	171	PHE	0	-0.021	-0.017	38.535	0.000	0.000	0.000	0.000	0.000	0.000
71	A	172	TYR	0	0.036	0.003	41.177	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	173	LYS	1	0.950	0.977	40.686	0.011	0.011	0.000	0.000	0.000	0.000
73	A	174	ARG	1	0.906	0.972	40.340	0.023	0.023	0.000	0.000	0.000	0.000
74	A	175	ALA	0	0.053	0.024	36.819	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	176	LYS	1	0.863	0.937	35.829	0.010	0.010	0.000	0.000	0.000	0.000
76	A	177	THR	0	-0.008	-0.002	36.174	0.001	0.001	0.000	0.000	0.000	0.000
77	A	178	VAL	0	0.028	0.020	32.558	0.000	0.000	0.000	0.000	0.000	0.000
78	A	179	GLN	0	-0.026	-0.011	31.567	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	180	ASP	-1	-0.876	-0.955	31.218	-0.013	-0.013	0.000	0.000	0.000	0.000
80	A	181	ALA	0	0.005	0.006	32.263	0.001	0.001	0.000	0.000	0.000	0.000
81	A	182	PHE	0	-0.010	-0.014	27.072	0.000	0.000	0.000	0.000	0.000	0.000
82	A	183	MET	0	-0.082	-0.029	26.398	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	184	LYS	1	0.899	0.947	27.874	0.010	0.010	0.000	0.000	0.000	0.000
84	A	185	GLY	0	-0.008	0.007	30.419	0.003	0.003	0.000	0.000	0.000	0.000
85	A	186	ASP	-1	-0.906	-0.960	29.819	-0.020	-0.020	0.000	0.000	0.000	0.000
86	A	187	PRO	0	0.005	0.004	28.153	0.000	0.000	0.000	0.000	0.000	0.000
87	A	188	LYS	1	0.842	0.910	30.266	0.035	0.035	0.000	0.000	0.000	0.000
88	A	189	GLU	-1	-0.937	-0.953	32.317	-0.013	-0.013	0.000	0.000	0.000	0.000
89	A	190	ILE	0	-0.033	-0.018	34.880	0.000	0.000	0.000	0.000	0.000	0.000
90	A	191	LEU	0	-0.061	-0.038	32.872	0.000	0.000	0.000	0.000	0.000	0.000
91	A	192	SER	0	0.050	0.034	36.302	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	193	ASN	0	-0.065	-0.035	37.618	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	194	ALA	0	0.010	0.020	36.869	0.000	0.000	0.000	0.000	0.000	0.000
94	A	195	LYS	1	0.910	0.948	38.976	0.023	0.023	0.000	0.000	0.000	0.000
95	A	196	VAL	0	0.014	0.004	37.758	0.000	0.000	0.000	0.000	0.000	0.000
96	A	197	PRO	0	-0.015	-0.006	39.472	0.002	0.002	0.000	0.000	0.000	0.000
97	A	198	GLU	-1	-0.918	-0.953	42.652	-0.026	-0.026	0.000	0.000	0.000	0.000
98	A	199	ARG	1	0.922	0.953	45.315	0.024	0.024	0.000	0.000	0.000	0.000
99	A	200	CYS	0	-0.027	0.006	39.778	0.000	0.000	0.000	0.000	0.000	0.000
100	A	201	SER	0	-0.024	-0.044	38.608	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	202	ARG	1	0.875	0.919	35.736	0.043	0.043	0.000	0.000	0.000	0.000
102	A	203	LEU	0	0.020	0.011	33.572	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	204	CYS	0	0.025	0.030	34.409	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	205	LYS	1	0.909	0.951	35.657	0.038	0.038	0.000	0.000	0.000	0.000
105	A	206	GLU	-1	-0.874	-0.950	32.690	-0.065	-0.065	0.000	0.000	0.000	0.000
106	A	207	PHE	0	0.014	0.009	28.929	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	208	LEU	0	-0.001	-0.016	31.185	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	209	ARG	1	0.872	0.948	32.992	0.057	0.057	0.000	0.000	0.000	0.000
109	A	210	ILE	0	-0.027	0.002	26.392	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	211	PHE	0	-0.057	-0.033	25.671	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	212	GLY	0	0.048	0.030	29.721	0.002	0.002	0.000	0.000	0.000	0.000
112	A	213	DGL	-1	-0.922	-0.975	32.253	-0.066	-0.066	0.000	0.000	0.000	0.000
113	A	214	LYS	1	0.768	0.937	26.316	0.096	0.096	0.000	0.000	0.000	0.000
114	A	215	LYS	1	0.968	0.977	32.739	0.045	0.045	0.000	0.000	0.000	0.000
115	A	216	VAL	0	0.054	0.013	33.135	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	217	PRO	0	-0.017	-0.020	32.786	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	218	GLU	-1	-0.848	-0.920	29.320	-0.065	-0.065	0.000	0.000	0.000	0.000
118	A	219	ILE	0	0.022	0.007	28.654	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	220	ILE	0	-0.006	-0.007	27.863	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	221	ASP	-1	-0.790	-0.896	26.518	-0.043	-0.043	0.000	0.000	0.000	0.000
121	A	222	GLU	-1	-0.783	-0.889	23.831	-0.100	-0.100	0.000	0.000	0.000	0.000
122	A	223	LEU	0	-0.007	-0.005	22.959	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	224	ILE	0	-0.036	-0.020	23.610	0.000	0.000	0.000	0.000	0.000	0.000
124	A	225	ARG	1	0.792	0.886	18.820	0.106	0.106	0.000	0.000	0.000	0.000
125	A	226	ILE	0	-0.015	0.017	19.025	-0.007	-0.007	0.000	0.000	0.000	0.000
126	A	227	PHE	0	-0.045	-0.034	18.760	-0.007	-0.007	0.000	0.000	0.000	0.000
127	A	228	GLY	0	0.034	0.024	20.503	0.003	0.003	0.000	0.000	0.000	0.000
128	A	229	THR	0	-0.093	-0.065	21.237	0.004	0.004	0.000	0.000	0.000	0.000
129	A	230	GLN	0	0.020	0.007	23.170	0.003	0.003	0.000	0.000	0.000	0.000
130	A	231	LYS	1	0.944	0.979	24.493	0.008	0.008	0.000	0.000	0.000	0.000
131	A	232	LYS	1	0.916	0.967	21.638	0.032	0.032	0.000	0.000	0.000	0.000
132	A	233	GLU	-1	-0.867	-0.921	15.068	-0.034	-0.034	0.000	0.000	0.000	0.000
133	A	234	GLY	0	-0.020	-0.010	17.600	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	235	GLU	-1	-0.911	-0.969	14.783	-0.099	-0.099	0.000	0.000	0.000	0.000
135	A	236	VAL	0	-0.044	-0.026	14.355	-0.029	-0.029	0.000	0.000	0.000	0.000
136	A	237	VAL	0	-0.057	-0.021	9.800	0.020	0.020	0.000	0.000	0.000	0.000
137	A	238	PHE	0	0.005	-0.019	13.183	-0.007	-0.007	0.000	0.000	0.000	0.000
138	A	239	PHE	0	-0.009	-0.008	9.243	0.008	0.008	0.000	0.000	0.000	0.000
139	A	240	ASP	-1	-0.793	-0.891	14.412	-0.034	-0.034	0.000	0.000	0.000	0.000
140	A	241	ALA	0	-0.028	-0.008	16.632	-0.009	-0.009	0.000	0.000	0.000	0.000
141	A	242	ILE	0	-0.017	-0.018	15.797	0.014	0.014	0.000	0.000	0.000	0.000
142	A	243	PRO	0	0.012	0.014	19.826	-0.010	-0.010	0.000	0.000	0.000	0.000
143	A	244	ILE	0	-0.034	-0.010	20.718	0.005	0.005	0.000	0.000	0.000	0.000
144	A	245	ALA	0	0.023	0.010	22.421	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	246	GLU	-1	-0.905	-0.969	20.476	-0.028	-0.028	0.000	0.000	0.000	0.000
146	A	247	GLU	-1	-0.832	-0.852	23.562	-0.076	-0.076	0.000	0.000	0.000	0.000
147	A	248	ILE	0	-0.056	-0.021	26.325	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	249	ALA	0	-0.029	-0.001	29.088	0.003	0.003	0.000	0.000	0.000	0.000
149	A	250	ASP	-1	-0.883	-0.937	32.190	-0.015	-0.015	0.000	0.000	0.000	0.000
150	A	251	LYS	1	0.937	0.956	32.755	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	252	PRO	0	0.001	0.013	30.404	0.000	0.000	0.000	0.000	0.000	0.000
152	A	253	ILE	0	-0.017	-0.021	33.722	0.003	0.003	0.000	0.000	0.000	0.000
153	A	254	LEU	0	-0.055	-0.028	30.606	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	255	GLU	-1	-0.930	-0.954	35.005	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	256	LEU	0	-0.026	-0.011	34.383	0.000	0.000	0.000	0.000	0.000	0.000
156	A	257	ASP	-1	-0.912	-0.952	36.568	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	258	ILE	0	-0.023	-0.019	36.831	0.001	0.001	0.000	0.000	0.000	0.000
158	A	259	MET	0	-0.076	-0.031	35.982	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	260	ASN	0	0.004	-0.009	37.266	0.001	0.001	0.000	0.000	0.000	0.000
160	A	261	PRO	0	-0.030	0.001	34.537	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	262	HIS	0	0.070	0.020	36.615	0.000	0.000	0.000	0.000	0.000	0.000
162	A	263	TYR	0	-0.030	-0.001	31.872	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	264	GLY	0	0.055	0.020	36.738	0.001	0.001	0.000	0.000	0.000	0.000
164	A	265	PRO	0	-0.074	-0.028	36.753	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	266	TYR	0	0.071	0.029	35.289	0.000	0.000	0.000	0.000	0.000	0.000
166	A	267	TYR	0	-0.027	-0.011	34.688	0.000	0.000	0.000	0.000	0.000	0.000
167	A	268	GLN	0	-0.014	-0.029	39.837	0.002	0.002	0.000	0.000	0.000	0.000
168	A	269	SER	0	-0.041	-0.013	43.389	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	270	GLY	0	0.029	0.017	46.944	0.001	0.001	0.000	0.000	0.000	0.000
170	A	271	GLU	-1	-0.863	-0.909	46.611	-0.015	-0.015	0.000	0.000	0.000	0.000
171	A	272	LYS	1	0.848	0.917	42.934	0.016	0.016	0.000	0.000	0.000	0.000
172	A	273	ASN	0	0.019	-0.014	46.234	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	274	VAL	0	-0.048	0.004	40.746	0.000	0.000	0.000	0.000	0.000	0.000
174	A	275	PRO	0	0.005	-0.003	42.664	0.000	0.000	0.000	0.000	0.000	0.000
175	A	276	PRO	0	-0.015	0.011	43.720	0.000	0.000	0.000	0.000	0.000	0.000
176	A	277	PRO	0	0.021	-0.008	46.755	0.001	0.001	0.000	0.000	0.000	0.000
177	A	278	GLY	0	-0.038	-0.016	49.380	0.000	0.000	0.000	0.000	0.000	0.000
178	A	279	ASP	-1	-0.863	-0.912	43.202	0.000	0.000	0.000	0.000	0.000	0.000
179	A	280	TRP	0	-0.060	-0.060	44.136	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	281	TYR	0	-0.012	-0.012	40.007	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	282	ASP	-1	-0.863	-0.920	38.023	0.006	0.006	0.000	0.000	0.000	0.000
182	A	283	PRO	0	-0.016	-0.010	40.514	0.000	0.000	0.000	0.000	0.000	0.000
183	A	284	ILE	0	-0.026	-0.021	33.851	0.002	0.002	0.000	0.000	0.000	0.000
184	A	285	PRO	0	-0.014	0.001	37.537	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	286	ILE	0	0.028	0.010	32.198	0.002	0.002	0.000	0.000	0.000	0.000
186	A	287	PHE	0	0.035	0.013	32.554	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	288	PHE	0	-0.005	-0.012	31.977	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	289	LEU	0	0.030	0.026	29.448	0.001	0.001	0.000	0.000	0.000	0.000
189	A	290	THR	0	-0.044	-0.034	32.173	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	291	VAL	0	-0.005	-0.014	29.019	0.002	0.002	0.000	0.000	0.000	0.000
191	A	292	PRO	0	-0.011	-0.003	32.376	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	293	LYS	1	0.941	0.962	32.802	0.023	0.023	0.000	0.000	0.000	0.000
193	A	294	ASP	-1	-0.913	-0.957	32.155	-0.035	-0.035	0.000	0.000	0.000	0.000
194	A	295	VAL	0	0.027	0.012	27.451	0.001	0.001	0.000	0.000	0.000	0.000
195	A	296	PRO	0	0.001	0.009	25.252	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	297	PHE	0	0.003	-0.017	22.538	0.007	0.007	0.000	0.000	0.000	0.000
197	A	298	LEU	0	-0.004	0.002	15.966	-0.011	-0.011	0.000	0.000	0.000	0.000
198	A	299	VAL	0	0.002	0.000	19.034	0.008	0.008	0.000	0.000	0.000	0.000
199	A	300	ALA	0	0.022	-0.005	14.720	-0.015	-0.015	0.000	0.000	0.000	0.000
200	A	301	VAL	0	-0.016	0.005	14.933	0.016	0.016	0.000	0.000	0.000	0.000
201	A	302	GLY	0	0.026	0.000	11.527	-0.035	-0.035	0.000	0.000	0.000	0.000
202	A	303	GLY	0	0.090	0.046	11.946	0.044	0.044	0.000	0.000	0.000	0.000
203	A	304	ARG	1	0.978	0.991	10.762	0.021	0.021	0.000	0.000	0.000	0.000
204	A	305	ASP	-1	-0.779	-0.870	12.944	-0.183	-0.183	0.000	0.000	0.000	0.000
205	A	306	ARG	1	0.972	0.995	15.921	0.308	0.308	0.000	0.000	0.000	0.000
206	A	307	GLU	-1	-0.802	-0.902	17.332	-0.116	-0.116	0.000	0.000	0.000	0.000
207	A	308	LEU	0	-0.020	-0.008	18.135	0.012	0.012	0.000	0.000	0.000	0.000
208	A	309	THR	0	-0.026	-0.030	14.992	0.009	0.009	0.000	0.000	0.000	0.000
209	A	310	GLU	-1	-0.908	-0.968	17.875	-0.197	-0.197	0.000	0.000	0.000	0.000
210	A	311	LYS	1	0.813	0.909	20.540	0.118	0.118	0.000	0.000	0.000	0.000
211	A	312	ALA	0	0.005	0.003	19.084	0.013	0.013	0.000	0.000	0.000	0.000
212	A	313	PHE	0	0.011	0.003	19.240	0.011	0.011	0.000	0.000	0.000	0.000
213	A	314	SER	0	-0.011	0.000	21.160	0.013	0.013	0.000	0.000	0.000	0.000
214	A	315	LEU	0	-0.025	-0.011	24.151	0.011	0.011	0.000	0.000	0.000	0.000
215	A	316	VAL	0	0.018	0.015	20.520	0.009	0.009	0.000	0.000	0.000	0.000
216	A	317	LYS	1	0.866	0.910	23.885	0.106	0.106	0.000	0.000	0.000	0.000
217	A	318	LEU	0	-0.054	-0.009	26.015	0.008	0.008	0.000	0.000	0.000	0.000
218	A	319	ALA	0	0.014	0.000	26.412	0.006	0.006	0.000	0.000	0.000	0.000
219	A	320	LEU	0	-0.005	-0.002	23.455	0.007	0.007	0.000	0.000	0.000	0.000
220	A	321	ARG	1	0.844	0.945	28.010	0.066	0.066	0.000	0.000	0.000	0.000
221	A	322	ASP	-1	-0.775	-0.905	31.145	-0.046	-0.046	0.000	0.000	0.000	0.000
222	A	323	LEU	0	-0.083	-0.033	30.343	0.004	0.004	0.000	0.000	0.000	0.000
223	A	324	GLY	0	-0.003	0.001	30.325	0.004	0.004	0.000	0.000	0.000	0.000
224	A	325	VAL	0	-0.023	-0.014	25.117	0.000	0.000	0.000	0.000	0.000	0.000
225	A	326	GLY	0	0.027	0.009	28.096	0.002	0.002	0.000	0.000	0.000	0.000
226	A	327	ALA	0	0.012	-0.001	29.476	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	328	LYS	1	0.972	0.970	32.948	0.008	0.008	0.000	0.000	0.000	0.000
228	A	329	THR	0	0.041	0.038	31.583	0.001	0.001	0.000	0.000	0.000	0.000
229	A	330	SER	0	-0.006	0.003	34.935	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	331	LEU	0	0.005	0.002	38.178	0.000	0.000	0.000	0.000	0.000	0.000
231	A	332	GLY	0	0.003	0.007	37.506	0.000	0.000	0.000	0.000	0.000	0.000
232	A	333	TYR	0	-0.067	-0.020	34.680	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	334	GLY	0	0.046	-0.001	31.183	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	335	ARG	1	0.832	0.953	30.202	0.031	0.031	0.000	0.000	0.000	0.000
235	A	336	LEU	0	0.007	-0.005	25.500	0.002	0.002	0.000	0.000	0.000	0.000
236	A	337	VAL	0	-0.057	-0.033	29.130	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	338	GLU	-1	-0.857	-0.911	24.379	-0.114	-0.114	0.000	0.000	0.000	0.000
238	A	339	TYR	0	-0.104	-0.092	26.039	0.006	0.006	0.000	0.000	0.000	0.000
239	A	340	VAL	0	0.025	0.023	25.557	-0.009	-0.009	0.000	0.000	0.000	0.000

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