FMO DATABASE

FMODB ID: 3QNGL

Calculation Name: 4W8V-A-Xray323

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: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	240
LigandCharge	DGL=-1
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2951756.882634
FMO2-HF: Nuclear repulsion	2858514.756603
FMO2-HF: Total energy	-93242.126031
FMO2-MP2: Total energy	-93518.104875

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:101:ACE )

Summations of interaction energy for fragment #1(A:101:ACE )

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.
1.057	2.035	-0.006	-0.444	-0.527	-0.001

Interaction energy analysis for fragmet #1(A:101:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.010 / q_NPA : -0.006

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	103	LEU	0	0.058	0.041	3.822	0.892	1.870	-0.006	-0.444	-0.527	-0.001
4	A	104	ASN	0	0.040	-0.006	6.223	-0.289	-0.289	0.000	0.000	0.000	0.000
5	A	105	SER	0	-0.066	-0.017	9.069	0.077	0.077	0.000	0.000	0.000	0.000
6	A	106	LEU	0	-0.034	-0.009	10.977	0.090	0.090	0.000	0.000	0.000	0.000
7	A	107	HIS	0	-0.043	-0.024	13.269	0.000	0.000	0.000	0.000	0.000	0.000
8	A	108	ALA	0	0.012	-0.003	14.160	0.015	0.015	0.000	0.000	0.000	0.000
9	A	109	ILE	0	-0.015	0.005	16.115	0.013	0.013	0.000	0.000	0.000	0.000
10	A	110	THR	0	-0.034	-0.030	17.020	0.006	0.006	0.000	0.000	0.000	0.000
11	A	111	GLY	0	0.081	0.041	20.223	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	112	LYS	1	0.865	0.918	22.044	-0.055	-0.055	0.000	0.000	0.000	0.000
13	A	113	PHE	0	-0.012	-0.013	24.690	-0.007	-0.007	0.000	0.000	0.000	0.000
14	A	114	LYS	1	0.987	1.019	27.509	-0.013	-0.013	0.000	0.000	0.000	0.000
15	A	115	THR	0	-0.018	-0.018	30.238	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	116	GLN	0	-0.035	-0.013	32.537	0.000	0.000	0.000	0.000	0.000	0.000
17	A	117	SER	0	-0.065	-0.057	35.749	0.001	0.001	0.000	0.000	0.000	0.000
18	A	118	ARG	1	0.973	0.983	35.655	-0.022	-0.022	0.000	0.000	0.000	0.000
19	A	119	LEU	0	0.042	0.037	29.678	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	120	VAL	0	-0.013	0.017	34.315	0.003	0.003	0.000	0.000	0.000	0.000
21	A	121	VAL	0	0.029	0.010	29.090	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	122	GLY	0	0.025	0.019	32.399	0.002	0.002	0.000	0.000	0.000	0.000
23	A	123	LEU	0	-0.051	-0.038	29.787	0.002	0.002	0.000	0.000	0.000	0.000
24	A	124	GLY	0	0.012	0.010	29.467	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	125	ASP	-1	-0.925	-0.966	29.039	0.031	0.031	0.000	0.000	0.000	0.000
26	A	126	GLU	-1	-0.888	-0.927	25.969	0.063	0.063	0.000	0.000	0.000	0.000
27	A	127	SER	0	0.025	0.013	21.719	0.007	0.007	0.000	0.000	0.000	0.000
28	A	128	VAL	0	0.078	0.010	22.012	0.004	0.004	0.000	0.000	0.000	0.000
29	A	129	TYR	0	-0.003	0.009	14.707	0.005	0.005	0.000	0.000	0.000	0.000
30	A	130	GLU	-1	-0.765	-0.815	20.185	0.060	0.060	0.000	0.000	0.000	0.000
31	A	131	THR	0	0.041	0.020	22.122	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	132	SER	0	-0.064	-0.042	20.836	0.003	0.003	0.000	0.000	0.000	0.000
33	A	133	ILE	0	-0.014	-0.011	17.174	0.005	0.005	0.000	0.000	0.000	0.000
34	A	134	ARG	1	0.822	0.912	21.319	-0.062	-0.062	0.000	0.000	0.000	0.000
35	A	135	LEU	0	-0.048	-0.029	24.749	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	136	LEU	0	-0.035	-0.015	22.894	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	137	ARG	1	0.892	0.957	18.894	-0.163	-0.163	0.000	0.000	0.000	0.000
38	A	138	ASN	0	0.056	0.020	21.810	0.001	0.001	0.000	0.000	0.000	0.000
39	A	139	TYR	0	0.026	0.016	25.411	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	140	GLY	0	0.008	0.008	27.946	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	141	VAL	0	-0.009	-0.006	27.342	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	142	PRO	0	0.006	0.005	26.263	0.007	0.007	0.000	0.000	0.000	0.000
43	A	143	TYR	0	-0.114	-0.132	22.477	0.000	0.000	0.000	0.000	0.000	0.000
44	A	144	ILE	0	-0.025	-0.011	24.374	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	145	PRO	0	0.047	0.018	23.370	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	146	GLY	0	0.068	0.029	21.897	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	147	SER	0	-0.052	-0.029	22.905	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	148	ALA	0	0.035	0.016	25.413	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	149	ILE	0	0.021	0.016	23.616	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	150	LYS	1	0.897	0.966	24.431	0.059	0.059	0.000	0.000	0.000	0.000
51	A	151	GLY	0	-0.010	-0.004	26.992	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	152	VAL	0	0.028	0.014	29.832	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	153	THR	0	0.012	-0.010	28.484	0.000	0.000	0.000	0.000	0.000	0.000
54	A	154	ARG	1	0.941	0.964	28.677	0.041	0.041	0.000	0.000	0.000	0.000
55	A	155	HIS	0	-0.032	0.006	32.074	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	156	LEU	0	0.039	0.016	33.141	0.001	0.001	0.000	0.000	0.000	0.000
57	A	157	THR	0	-0.064	-0.040	32.563	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	158	TYR	0	0.026	-0.008	33.225	0.000	0.000	0.000	0.000	0.000	0.000
59	A	159	TYR	0	-0.023	-0.002	38.149	0.001	0.001	0.000	0.000	0.000	0.000
60	A	160	VAL	0	0.024	0.007	38.418	0.001	0.001	0.000	0.000	0.000	0.000
61	A	161	LEU	0	0.025	0.003	37.115	0.000	0.000	0.000	0.000	0.000	0.000
62	A	162	ALA	0	0.002	0.021	40.892	0.000	0.000	0.000	0.000	0.000	0.000
63	A	163	GLU	-1	-0.837	-0.903	43.622	-0.018	-0.018	0.000	0.000	0.000	0.000
64	A	164	PHE	0	-0.015	-0.016	41.389	0.000	0.000	0.000	0.000	0.000	0.000
65	A	165	ILE	0	0.017	0.025	44.499	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	166	ASN	0	-0.026	-0.019	47.457	0.002	0.002	0.000	0.000	0.000	0.000
67	A	167	GLU	-1	-0.866	-0.888	49.463	-0.023	-0.023	0.000	0.000	0.000	0.000
68	A	168	GLY	0	0.071	-0.012	49.859	0.000	0.000	0.000	0.000	0.000	0.000
69	A	169	ASN	0	-0.111	-0.070	50.714	0.001	0.001	0.000	0.000	0.000	0.000
70	A	170	ASP	-1	-0.819	-0.921	52.320	-0.012	-0.012	0.000	0.000	0.000	0.000
71	A	171	PHE	0	-0.018	-0.015	44.051	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	172	TYR	0	0.031	0.001	46.944	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	173	LYS	1	0.946	0.976	46.650	0.013	0.013	0.000	0.000	0.000	0.000
74	A	174	ARG	1	0.900	0.981	46.438	0.017	0.017	0.000	0.000	0.000	0.000
75	A	175	ALA	0	0.045	0.021	42.638	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	176	LYS	1	0.867	0.938	41.922	0.017	0.017	0.000	0.000	0.000	0.000
77	A	177	THR	0	-0.011	-0.003	42.488	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	178	VAL	0	0.020	0.018	38.755	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	179	GLN	0	-0.023	-0.010	37.611	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	180	ASP	-1	-0.876	-0.955	37.613	-0.025	-0.025	0.000	0.000	0.000	0.000
81	A	181	ALA	0	0.001	0.005	38.877	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	182	PHE	0	-0.007	-0.012	33.558	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	183	MET	0	-0.084	-0.029	32.572	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	184	LYS	1	0.900	0.947	34.504	0.024	0.024	0.000	0.000	0.000	0.000
85	A	185	GLY	0	-0.009	0.006	37.112	0.000	0.000	0.000	0.000	0.000	0.000
86	A	186	ASP	-1	-0.907	-0.962	36.663	-0.052	-0.052	0.000	0.000	0.000	0.000
87	A	187	PRO	0	0.004	0.004	34.825	0.002	0.002	0.000	0.000	0.000	0.000
88	A	188	LYS	1	0.840	0.910	36.738	0.058	0.058	0.000	0.000	0.000	0.000
89	A	189	GLU	-1	-0.934	-0.952	38.988	-0.037	-0.037	0.000	0.000	0.000	0.000
90	A	190	ILE	0	-0.036	-0.019	41.607	0.002	0.002	0.000	0.000	0.000	0.000
91	A	191	LEU	0	-0.055	-0.035	39.261	0.002	0.002	0.000	0.000	0.000	0.000
92	A	192	SER	0	0.045	0.032	42.809	0.000	0.000	0.000	0.000	0.000	0.000
93	A	193	ASN	0	-0.072	-0.038	44.138	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	194	ALA	0	0.021	0.026	43.082	0.002	0.002	0.000	0.000	0.000	0.000
95	A	195	LYS	1	0.904	0.944	45.062	0.024	0.024	0.000	0.000	0.000	0.000
96	A	196	VAL	0	0.014	0.005	43.255	0.001	0.001	0.000	0.000	0.000	0.000
97	A	197	PRO	0	-0.015	-0.005	44.937	0.001	0.001	0.000	0.000	0.000	0.000
98	A	198	GLU	-1	-0.923	-0.957	48.170	-0.016	-0.016	0.000	0.000	0.000	0.000
99	A	199	ARG	1	0.920	0.953	50.410	0.013	0.013	0.000	0.000	0.000	0.000
100	A	200	CYS	0	-0.029	0.006	44.749	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	201	SER	0	-0.023	-0.045	43.633	0.002	0.002	0.000	0.000	0.000	0.000
102	A	202	ARG	1	0.875	0.919	39.568	0.009	0.009	0.000	0.000	0.000	0.000
103	A	203	LEU	0	0.028	0.016	38.102	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	204	CYS	0	0.019	0.027	39.199	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	205	LYS	1	0.906	0.949	40.575	0.015	0.015	0.000	0.000	0.000	0.000
106	A	206	GLU	-1	-0.867	-0.947	36.935	-0.019	-0.019	0.000	0.000	0.000	0.000
107	A	207	PHE	0	0.010	0.007	34.411	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	208	LEU	0	-0.001	-0.016	36.081	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	209	ARG	1	0.873	0.948	37.173	0.020	0.020	0.000	0.000	0.000	0.000
110	A	210	ILE	0	-0.021	0.005	31.056	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	211	PHE	0	-0.064	-0.036	31.126	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	212	GLY	0	0.048	0.030	34.631	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	213	DGL	-1	-0.920	-0.975	36.820	-0.038	-0.038	0.000	0.000	0.000	0.000
114	A	214	LYS	1	0.770	0.937	31.387	0.070	0.070	0.000	0.000	0.000	0.000
115	A	215	LYS	1	0.966	0.975	37.964	0.040	0.040	0.000	0.000	0.000	0.000
116	A	216	VAL	0	0.053	0.013	38.865	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	217	PRO	0	-0.016	-0.020	38.806	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	218	GLU	-1	-0.848	-0.920	34.997	-0.062	-0.062	0.000	0.000	0.000	0.000
119	A	219	ILE	0	0.025	0.008	34.504	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	220	ILE	0	-0.008	-0.008	33.865	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	221	ASP	-1	-0.793	-0.897	32.787	-0.064	-0.064	0.000	0.000	0.000	0.000
122	A	222	GLU	-1	-0.784	-0.889	29.857	-0.079	-0.079	0.000	0.000	0.000	0.000
123	A	223	LEU	0	-0.003	-0.003	29.029	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	224	ILE	0	-0.038	-0.021	29.940	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	225	ARG	1	0.789	0.885	24.752	0.110	0.110	0.000	0.000	0.000	0.000
126	A	226	ILE	0	-0.012	0.019	25.290	-0.007	-0.007	0.000	0.000	0.000	0.000
127	A	227	PHE	0	-0.045	-0.034	24.995	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	228	GLY	0	0.034	0.024	27.055	0.000	0.000	0.000	0.000	0.000	0.000
129	A	229	THR	0	-0.093	-0.065	27.956	0.007	0.007	0.000	0.000	0.000	0.000
130	A	230	GLN	0	0.022	0.008	30.035	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	231	LYS	1	0.938	0.977	31.625	0.049	0.049	0.000	0.000	0.000	0.000
132	A	232	LYS	1	0.915	0.966	28.562	0.076	0.076	0.000	0.000	0.000	0.000
133	A	233	GLU	-1	-0.865	-0.921	22.036	-0.105	-0.105	0.000	0.000	0.000	0.000
134	A	234	GLY	0	-0.019	-0.009	24.401	0.001	0.001	0.000	0.000	0.000	0.000
135	A	235	GLU	-1	-0.914	-0.970	21.389	-0.141	-0.141	0.000	0.000	0.000	0.000
136	A	236	VAL	0	-0.042	-0.025	20.311	-0.013	-0.013	0.000	0.000	0.000	0.000
137	A	237	VAL	0	-0.062	-0.023	15.902	0.008	0.008	0.000	0.000	0.000	0.000
138	A	238	PHE	0	0.005	-0.018	18.991	0.006	0.006	0.000	0.000	0.000	0.000
139	A	239	PHE	0	-0.007	-0.008	13.807	0.002	0.002	0.000	0.000	0.000	0.000
140	A	240	ASP	-1	-0.795	-0.893	18.499	0.016	0.016	0.000	0.000	0.000	0.000
141	A	241	ALA	0	-0.031	-0.007	19.577	0.004	0.004	0.000	0.000	0.000	0.000
142	A	242	ILE	0	-0.014	-0.019	17.293	0.004	0.004	0.000	0.000	0.000	0.000
143	A	243	PRO	0	0.005	0.011	21.476	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	244	ILE	0	-0.023	-0.004	21.225	0.012	0.012	0.000	0.000	0.000	0.000
145	A	245	ALA	0	0.014	0.004	22.109	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	246	GLU	-1	-0.906	-0.969	20.447	0.126	0.126	0.000	0.000	0.000	0.000
147	A	247	GLU	-1	-0.833	-0.853	23.963	0.058	0.058	0.000	0.000	0.000	0.000
148	A	248	ILE	0	-0.059	-0.022	26.539	-0.009	-0.009	0.000	0.000	0.000	0.000
149	A	249	ALA	0	-0.022	0.002	28.864	0.003	0.003	0.000	0.000	0.000	0.000
150	A	250	ASP	-1	-0.890	-0.940	32.012	0.049	0.049	0.000	0.000	0.000	0.000
151	A	251	LYS	1	0.936	0.955	32.421	-0.053	-0.053	0.000	0.000	0.000	0.000
152	A	252	PRO	0	0.002	0.014	30.800	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	253	ILE	0	-0.019	-0.022	34.040	0.001	0.001	0.000	0.000	0.000	0.000
154	A	254	LEU	0	-0.054	-0.026	31.585	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	255	GLU	-1	-0.931	-0.955	36.164	0.028	0.028	0.000	0.000	0.000	0.000
156	A	256	LEU	0	-0.026	-0.010	36.400	0.001	0.001	0.000	0.000	0.000	0.000
157	A	257	ASP	-1	-0.914	-0.953	38.801	0.020	0.020	0.000	0.000	0.000	0.000
158	A	258	ILE	0	-0.027	-0.020	39.470	0.001	0.001	0.000	0.000	0.000	0.000
159	A	259	MET	0	-0.073	-0.030	39.326	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	260	ASN	0	0.003	-0.010	40.697	0.002	0.002	0.000	0.000	0.000	0.000
161	A	261	PRO	0	-0.030	0.001	38.780	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	262	HIS	0	0.071	0.020	40.862	0.000	0.000	0.000	0.000	0.000	0.000
163	A	263	TYR	0	-0.030	-0.001	36.761	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	264	GLY	0	0.055	0.020	41.984	0.000	0.000	0.000	0.000	0.000	0.000
165	A	265	PRO	0	-0.075	-0.029	42.189	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	266	TYR	0	0.073	0.030	40.564	0.001	0.001	0.000	0.000	0.000	0.000
167	A	267	TYR	0	-0.027	-0.010	40.254	0.001	0.001	0.000	0.000	0.000	0.000
168	A	268	GLN	0	-0.014	-0.029	45.488	0.000	0.000	0.000	0.000	0.000	0.000
169	A	269	SER	0	-0.039	-0.013	49.025	0.000	0.000	0.000	0.000	0.000	0.000
170	A	270	GLY	0	0.026	0.015	52.625	0.001	0.001	0.000	0.000	0.000	0.000
171	A	271	GLU	-1	-0.863	-0.907	51.526	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	272	LYS	1	0.847	0.916	47.956	0.006	0.006	0.000	0.000	0.000	0.000
173	A	273	ASN	0	0.019	-0.015	50.907	0.001	0.001	0.000	0.000	0.000	0.000
174	A	274	VAL	0	-0.048	0.004	45.392	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	275	PRO	0	0.006	-0.003	47.203	0.001	0.001	0.000	0.000	0.000	0.000
176	A	276	PRO	0	-0.016	0.011	48.741	0.000	0.000	0.000	0.000	0.000	0.000
177	A	277	PRO	0	0.023	-0.007	51.763	0.000	0.000	0.000	0.000	0.000	0.000
178	A	278	GLY	0	-0.040	-0.017	54.554	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	279	ASP	-1	-0.863	-0.912	48.407	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	280	TRP	0	-0.062	-0.061	48.983	0.001	0.001	0.000	0.000	0.000	0.000
181	A	281	TYR	0	-0.009	-0.012	44.204	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	282	ASP	-1	-0.861	-0.920	42.715	0.001	0.001	0.000	0.000	0.000	0.000
183	A	283	PRO	0	-0.017	-0.010	44.598	0.001	0.001	0.000	0.000	0.000	0.000
184	A	284	ILE	0	-0.027	-0.021	37.773	0.001	0.001	0.000	0.000	0.000	0.000
185	A	285	PRO	0	-0.015	0.000	41.286	0.000	0.000	0.000	0.000	0.000	0.000
186	A	286	ILE	0	0.027	0.009	35.574	0.001	0.001	0.000	0.000	0.000	0.000
187	A	287	PHE	0	0.035	0.013	35.244	0.000	0.000	0.000	0.000	0.000	0.000
188	A	288	PHE	0	-0.007	-0.012	35.208	0.000	0.000	0.000	0.000	0.000	0.000
189	A	289	LEU	0	0.032	0.026	31.356	0.001	0.001	0.000	0.000	0.000	0.000
190	A	290	THR	0	-0.045	-0.034	34.427	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	291	VAL	0	-0.001	-0.013	30.766	0.003	0.003	0.000	0.000	0.000	0.000
192	A	292	PRO	0	-0.015	-0.005	33.642	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	293	LYS	1	0.941	0.963	34.150	-0.018	-0.018	0.000	0.000	0.000	0.000
194	A	294	ASP	-1	-0.911	-0.955	33.138	0.028	0.028	0.000	0.000	0.000	0.000
195	A	295	VAL	0	0.017	0.007	28.414	0.004	0.004	0.000	0.000	0.000	0.000
196	A	296	PRO	0	0.015	0.016	25.849	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	297	PHE	0	-0.006	-0.023	24.169	0.007	0.007	0.000	0.000	0.000	0.000
198	A	298	LEU	0	0.000	0.007	17.316	-0.006	-0.006	0.000	0.000	0.000	0.000
199	A	299	VAL	0	0.007	0.001	21.412	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	300	ALA	0	0.022	-0.004	17.851	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	301	VAL	0	-0.021	0.003	19.505	0.000	0.000	0.000	0.000	0.000	0.000
202	A	302	GLY	0	0.024	-0.001	16.386	-0.006	-0.006	0.000	0.000	0.000	0.000
203	A	303	GLY	0	0.089	0.045	17.193	0.007	0.007	0.000	0.000	0.000	0.000
204	A	304	ARG	1	0.978	0.990	16.909	0.265	0.265	0.000	0.000	0.000	0.000
205	A	305	ASP	-1	-0.781	-0.871	18.215	-0.128	-0.128	0.000	0.000	0.000	0.000
206	A	306	ARG	1	0.975	0.997	18.863	0.119	0.119	0.000	0.000	0.000	0.000
207	A	307	GLU	-1	-0.804	-0.902	21.607	-0.069	-0.069	0.000	0.000	0.000	0.000
208	A	308	LEU	0	-0.021	-0.009	23.966	0.010	0.010	0.000	0.000	0.000	0.000
209	A	309	THR	0	-0.027	-0.030	19.487	0.007	0.007	0.000	0.000	0.000	0.000
210	A	310	GLU	-1	-0.909	-0.967	22.748	-0.068	-0.068	0.000	0.000	0.000	0.000
211	A	311	LYS	1	0.814	0.908	24.666	0.078	0.078	0.000	0.000	0.000	0.000
212	A	312	ALA	0	0.007	0.003	24.068	0.008	0.008	0.000	0.000	0.000	0.000
213	A	313	PHE	0	0.014	0.005	22.898	0.008	0.008	0.000	0.000	0.000	0.000
214	A	314	SER	0	-0.004	0.003	25.320	0.010	0.010	0.000	0.000	0.000	0.000
215	A	315	LEU	0	-0.033	-0.015	28.901	0.006	0.006	0.000	0.000	0.000	0.000
216	A	316	VAL	0	0.017	0.014	25.065	0.005	0.005	0.000	0.000	0.000	0.000
217	A	317	LYS	1	0.868	0.912	27.833	0.018	0.018	0.000	0.000	0.000	0.000
218	A	318	LEU	0	-0.054	-0.010	29.655	0.004	0.004	0.000	0.000	0.000	0.000
219	A	319	ALA	0	0.008	-0.004	30.865	0.003	0.003	0.000	0.000	0.000	0.000
220	A	320	LEU	0	-0.003	-0.001	26.926	0.004	0.004	0.000	0.000	0.000	0.000
221	A	321	ARG	1	0.850	0.950	31.690	0.014	0.014	0.000	0.000	0.000	0.000
222	A	322	ASP	-1	-0.777	-0.906	34.529	-0.007	-0.007	0.000	0.000	0.000	0.000
223	A	323	LEU	0	-0.088	-0.037	34.988	0.000	0.000	0.000	0.000	0.000	0.000
224	A	324	GLY	0	0.002	0.003	33.976	0.002	0.002	0.000	0.000	0.000	0.000
225	A	325	VAL	0	-0.025	-0.015	29.060	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	326	GLY	0	0.028	0.009	31.969	0.003	0.003	0.000	0.000	0.000	0.000
227	A	327	ALA	0	0.010	-0.002	33.064	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	328	LYS	1	0.968	0.968	36.627	-0.013	-0.013	0.000	0.000	0.000	0.000
229	A	329	THR	0	0.044	0.041	35.588	0.000	0.000	0.000	0.000	0.000	0.000
230	A	330	SER	0	-0.006	0.003	38.749	0.000	0.000	0.000	0.000	0.000	0.000
231	A	331	LEU	0	0.002	0.000	42.232	0.000	0.000	0.000	0.000	0.000	0.000
232	A	332	GLY	0	0.003	0.006	40.948	0.001	0.001	0.000	0.000	0.000	0.000
233	A	333	TYR	0	-0.072	-0.022	37.680	0.001	0.001	0.000	0.000	0.000	0.000
234	A	334	GLY	0	0.050	0.000	34.103	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	335	ARG	1	0.829	0.952	33.447	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	336	LEU	0	0.004	-0.006	28.002	0.003	0.003	0.000	0.000	0.000	0.000
237	A	337	VAL	0	-0.065	-0.039	31.797	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	338	GLU	-1	-0.858	-0.914	26.649	-0.005	-0.005	0.000	0.000	0.000	0.000
239	A	339	TYR	0	-0.146	-0.116	26.548	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	340	VAL	-1	-0.892	-0.929	27.112	0.019	0.019	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:101:ACE )