FMO DATABASE

FMODB ID: LJ299

Calculation Name: 4ZG0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4ZG0

Chain ID: A

ChEMBL ID:

UniProt ID: Q8VHN8

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	197
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2166275.569381
FMO2-HF: Nuclear repulsion	2089154.685385
FMO2-HF: Total energy	-77120.883996
FMO2-MP2: Total energy	-77345.209858

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:8:GLU)

Summations of interaction energy for fragment #1(A:8:GLU)

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.
-123.288	-116.296	6.803	-6.967	-6.827	0.063

Interaction energy analysis for fragmet #1(A:8:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.924 / q_NPA : -0.978

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	10	LYS	1	0.972	0.993	3.558	-29.648	-27.815	-0.002	-0.841	-0.990	0.002
4	A	11	GLN	0	0.023	0.008	5.321	-7.401	-7.282	-0.001	-0.002	-0.115	0.000
5	A	12	ILE	0	-0.062	-0.020	7.485	-1.382	-1.382	0.000	0.000	0.000	0.000
6	A	13	SER	0	0.061	0.027	11.038	0.010	0.010	0.000	0.000	0.000	0.000
7	A	14	ARG	1	0.934	0.953	13.817	-16.532	-16.532	0.000	0.000	0.000	0.000
8	A	15	GLU	-1	-0.954	-0.985	16.427	14.871	14.871	0.000	0.000	0.000	0.000
9	A	16	GLU	-1	-0.937	-0.974	14.687	19.201	19.201	0.000	0.000	0.000	0.000
10	A	17	ALA	0	0.034	0.006	14.950	-0.546	-0.546	0.000	0.000	0.000	0.000
11	A	18	MET	0	-0.091	-0.050	16.654	-0.678	-0.678	0.000	0.000	0.000	0.000
12	A	19	ARG	1	0.971	0.986	18.629	-16.175	-16.175	0.000	0.000	0.000	0.000
13	A	20	LEU	0	-0.061	-0.003	15.323	-0.515	-0.515	0.000	0.000	0.000	0.000
14	A	21	GLY	0	0.028	0.014	19.906	-0.510	-0.510	0.000	0.000	0.000	0.000
15	A	22	PRO	0	0.018	-0.017	22.006	0.488	0.488	0.000	0.000	0.000	0.000
16	A	23	GLY	0	-0.045	-0.009	22.310	-0.095	-0.095	0.000	0.000	0.000	0.000
17	A	24	TRP	0	-0.026	-0.010	13.772	0.415	0.415	0.000	0.000	0.000	0.000
18	A	25	SER	0	-0.011	0.004	18.033	-0.601	-0.601	0.000	0.000	0.000	0.000
19	A	26	HIS	0	0.085	0.037	17.651	1.425	1.425	0.000	0.000	0.000	0.000
20	A	27	SER	0	0.009	0.012	15.054	-0.604	-0.604	0.000	0.000	0.000	0.000
21	A	28	CYS	0	-0.055	-0.014	16.627	0.935	0.935	0.000	0.000	0.000	0.000
22	A	29	HIS	0	0.011	0.011	15.317	-0.529	-0.529	0.000	0.000	0.000	0.000
23	A	30	ALA	0	0.027	0.012	17.126	0.591	0.591	0.000	0.000	0.000	0.000
24	A	31	MET	0	-0.011	-0.002	15.297	0.367	0.367	0.000	0.000	0.000	0.000
25	A	32	LEU	0	0.019	0.009	17.973	-0.261	-0.261	0.000	0.000	0.000	0.000
26	A	33	TYR	0	0.015	-0.012	19.298	0.074	0.074	0.000	0.000	0.000	0.000
27	A	34	ALA	0	0.048	0.041	22.038	-0.460	-0.460	0.000	0.000	0.000	0.000
28	A	35	ALA	0	0.039	0.019	24.131	0.403	0.403	0.000	0.000	0.000	0.000
29	A	36	ASN	0	-0.036	-0.046	25.480	-0.903	-0.903	0.000	0.000	0.000	0.000
30	A	37	PRO	0	-0.005	-0.001	27.223	0.243	0.243	0.000	0.000	0.000	0.000
31	A	38	GLY	0	0.017	0.013	29.630	-0.320	-0.320	0.000	0.000	0.000	0.000
32	A	39	GLN	0	0.050	0.011	29.345	0.493	0.493	0.000	0.000	0.000	0.000
33	A	40	LEU	0	0.031	0.034	27.636	-0.380	-0.380	0.000	0.000	0.000	0.000
34	A	41	PHE	0	0.013	-0.006	30.568	-0.045	-0.045	0.000	0.000	0.000	0.000
35	A	42	GLY	0	0.025	0.008	33.629	-0.249	-0.249	0.000	0.000	0.000	0.000
36	A	43	ARG	1	0.849	0.923	32.013	-9.195	-9.195	0.000	0.000	0.000	0.000
37	A	44	ILE	0	-0.029	-0.006	26.078	0.146	0.146	0.000	0.000	0.000	0.000
38	A	45	PRO	0	0.048	0.020	25.856	0.029	0.029	0.000	0.000	0.000	0.000
39	A	46	MET	0	-0.027	-0.018	25.046	0.495	0.495	0.000	0.000	0.000	0.000
40	A	47	ARG	1	0.873	0.955	19.063	-15.284	-15.284	0.000	0.000	0.000	0.000
41	A	48	PHE	0	0.048	0.019	20.342	-0.095	-0.095	0.000	0.000	0.000	0.000
42	A	49	SER	0	-0.035	-0.004	22.186	-0.206	-0.206	0.000	0.000	0.000	0.000
43	A	50	VAL	0	0.035	0.018	17.127	-0.162	-0.162	0.000	0.000	0.000	0.000
44	A	51	LEU	0	0.010	0.013	20.533	-0.230	-0.230	0.000	0.000	0.000	0.000
45	A	52	MET	0	-0.035	-0.011	14.297	1.161	1.161	0.000	0.000	0.000	0.000
46	A	53	GLN	0	0.026	0.014	19.468	-1.036	-1.036	0.000	0.000	0.000	0.000
47	A	54	MET	0	0.016	0.023	20.201	0.981	0.981	0.000	0.000	0.000	0.000
48	A	55	ARG	1	0.813	0.896	18.131	-16.037	-16.037	0.000	0.000	0.000	0.000
49	A	56	PHE	0	0.063	0.028	22.159	-0.011	-0.011	0.000	0.000	0.000	0.000
50	A	57	ASP	-1	-0.845	-0.902	19.282	14.981	14.981	0.000	0.000	0.000	0.000
51	A	58	GLY	0	-0.005	-0.001	21.225	0.165	0.165	0.000	0.000	0.000	0.000
52	A	59	LEU	0	-0.051	-0.016	15.412	0.519	0.519	0.000	0.000	0.000	0.000
53	A	60	LEU	0	0.017	-0.006	16.687	-0.443	-0.443	0.000	0.000	0.000	0.000
54	A	61	GLY	0	-0.011	-0.024	15.486	1.346	1.346	0.000	0.000	0.000	0.000
55	A	62	PHE	0	-0.012	-0.006	12.551	-0.540	-0.540	0.000	0.000	0.000	0.000
56	A	63	PRO	0	0.052	0.030	17.386	-0.174	-0.174	0.000	0.000	0.000	0.000
57	A	64	GLY	0	0.016	-0.006	19.282	0.778	0.778	0.000	0.000	0.000	0.000
58	A	65	GLY	0	0.020	0.014	19.402	-0.412	-0.412	0.000	0.000	0.000	0.000
59	A	66	PHE	0	-0.004	-0.008	17.637	0.409	0.409	0.000	0.000	0.000	0.000
60	A	67	VAL	0	-0.043	-0.014	21.087	-0.722	-0.722	0.000	0.000	0.000	0.000
61	A	68	ASP	-1	-0.773	-0.875	22.711	11.854	11.854	0.000	0.000	0.000	0.000
62	A	69	ARG	1	0.944	0.963	21.660	-13.910	-13.910	0.000	0.000	0.000	0.000
63	A	70	ARG	1	0.809	0.900	25.760	-11.001	-11.001	0.000	0.000	0.000	0.000
64	A	71	PHE	0	-0.039	-0.022	28.685	-0.369	-0.369	0.000	0.000	0.000	0.000
65	A	72	TRP	0	0.030	0.019	26.827	-0.193	-0.193	0.000	0.000	0.000	0.000
66	A	73	SER	0	0.057	0.036	26.502	0.517	0.517	0.000	0.000	0.000	0.000
67	A	74	LEU	0	0.045	0.001	19.618	-0.049	-0.049	0.000	0.000	0.000	0.000
68	A	75	GLU	-1	-0.746	-0.854	22.576	14.245	14.245	0.000	0.000	0.000	0.000
69	A	76	ASP	-1	-0.914	-0.960	24.748	10.830	10.830	0.000	0.000	0.000	0.000
70	A	77	GLY	0	-0.036	-0.027	25.182	-0.251	-0.251	0.000	0.000	0.000	0.000
71	A	78	LEU	0	0.006	0.005	20.560	-0.053	-0.053	0.000	0.000	0.000	0.000
72	A	79	ASN	0	-0.031	-0.039	23.545	-0.106	-0.106	0.000	0.000	0.000	0.000
73	A	80	ARG	1	0.904	0.981	26.094	-11.862	-11.862	0.000	0.000	0.000	0.000
74	A	81	VAL	0	-0.018	-0.005	23.204	-0.304	-0.304	0.000	0.000	0.000	0.000
75	A	82	LEU	0	-0.005	-0.021	22.249	-0.159	-0.159	0.000	0.000	0.000	0.000
76	A	83	GLY	0	0.003	0.028	26.099	-0.250	-0.250	0.000	0.000	0.000	0.000
77	A	84	LEU	0	-0.087	-0.058	29.749	-0.181	-0.181	0.000	0.000	0.000	0.000
78	A	85	GLY	0	0.097	0.056	27.828	-0.334	-0.334	0.000	0.000	0.000	0.000
79	A	86	LEU	0	-0.095	-0.054	24.646	0.292	0.292	0.000	0.000	0.000	0.000
80	A	87	GLY	0	0.050	0.043	28.373	-0.503	-0.503	0.000	0.000	0.000	0.000
81	A	88	GLY	0	-0.019	-0.006	27.778	0.465	0.465	0.000	0.000	0.000	0.000
82	A	89	LEU	0	-0.035	-0.031	28.106	-0.394	-0.394	0.000	0.000	0.000	0.000
83	A	90	ARG	1	0.920	0.970	27.813	-10.370	-10.370	0.000	0.000	0.000	0.000
84	A	91	LEU	0	-0.014	0.002	21.782	0.035	0.035	0.000	0.000	0.000	0.000
85	A	92	THR	0	-0.023	-0.021	24.339	-0.430	-0.430	0.000	0.000	0.000	0.000
86	A	93	GLU	-1	-0.910	-0.967	21.074	15.457	15.457	0.000	0.000	0.000	0.000
87	A	94	ALA	0	0.057	0.031	21.151	0.681	0.681	0.000	0.000	0.000	0.000
88	A	95	ASP	-1	-0.803	-0.889	20.624	14.316	14.316	0.000	0.000	0.000	0.000
89	A	96	TYR	0	-0.037	-0.057	14.227	1.141	1.141	0.000	0.000	0.000	0.000
90	A	97	LEU	0	-0.020	-0.015	12.666	0.339	0.339	0.000	0.000	0.000	0.000
91	A	98	SER	0	-0.032	-0.016	9.926	2.102	2.102	0.000	0.000	0.000	0.000
92	A	99	SER	0	0.017	0.006	11.179	-2.083	-2.083	0.000	0.000	0.000	0.000
93	A	100	HIS	0	0.008	0.016	5.575	3.749	3.749	0.000	0.000	0.000	0.000
94	A	101	LEU	0	-0.025	-0.003	8.580	-3.205	-3.205	0.000	0.000	0.000	0.000
95	A	102	THR	0	0.002	-0.004	7.969	2.677	2.677	0.000	0.000	0.000	0.000
96	A	103	GLU	-1	-0.968	-0.981	5.175	31.145	31.244	-0.001	-0.004	-0.094	0.000
97	A	104	GLY	0	0.004	0.020	8.323	-1.288	-1.288	0.000	0.000	0.000	0.000
98	A	105	PRO	0	0.005	-0.015	11.419	0.382	0.382	0.000	0.000	0.000	0.000
99	A	106	HIS	0	0.033	0.002	14.854	0.385	0.385	0.000	0.000	0.000	0.000
100	A	107	ARG	1	0.946	0.984	14.296	-13.683	-13.683	0.000	0.000	0.000	0.000
101	A	108	VAL	0	0.008	0.015	13.763	-1.075	-1.075	0.000	0.000	0.000	0.000
102	A	109	VAL	0	-0.005	0.012	12.753	1.581	1.581	0.000	0.000	0.000	0.000
103	A	110	ALA	0	-0.021	-0.019	11.055	-1.441	-1.441	0.000	0.000	0.000	0.000
104	A	111	HIS	0	0.003	0.006	12.207	2.735	2.735	0.000	0.000	0.000	0.000
105	A	112	LEU	0	-0.060	-0.021	11.572	-0.570	-0.570	0.000	0.000	0.000	0.000
106	A	113	TYR	0	-0.001	-0.020	14.526	0.034	0.034	0.000	0.000	0.000	0.000
107	A	114	ALA	0	-0.012	-0.008	16.428	0.366	0.366	0.000	0.000	0.000	0.000
108	A	115	ARG	1	0.862	0.930	18.463	-13.266	-13.266	0.000	0.000	0.000	0.000
109	A	116	GLN	0	-0.032	-0.009	21.836	-0.309	-0.309	0.000	0.000	0.000	0.000
110	A	117	LEU	0	-0.025	-0.011	23.491	-0.526	-0.526	0.000	0.000	0.000	0.000
111	A	118	THR	0	0.036	0.000	26.926	0.074	0.074	0.000	0.000	0.000	0.000
112	A	119	LEU	0	0.028	-0.006	27.631	0.175	0.175	0.000	0.000	0.000	0.000
113	A	120	GLU	-1	-0.922	-0.954	29.785	9.084	9.084	0.000	0.000	0.000	0.000
114	A	121	GLN	0	0.041	0.017	30.042	0.253	0.253	0.000	0.000	0.000	0.000
115	A	122	LEU	0	-0.022	-0.007	24.114	0.069	0.069	0.000	0.000	0.000	0.000
116	A	123	HIS	0	-0.009	-0.007	28.346	-0.156	-0.156	0.000	0.000	0.000	0.000
117	A	124	ALA	0	0.015	0.012	30.949	-0.140	-0.140	0.000	0.000	0.000	0.000
118	A	125	VAL	0	-0.013	-0.004	26.129	-0.108	-0.108	0.000	0.000	0.000	0.000
119	A	126	GLU	-1	-0.781	-0.896	27.448	11.620	11.620	0.000	0.000	0.000	0.000
120	A	127	ILE	0	-0.022	-0.005	29.624	-0.179	-0.179	0.000	0.000	0.000	0.000
121	A	128	SER	0	-0.078	-0.042	30.934	-0.141	-0.141	0.000	0.000	0.000	0.000
122	A	129	ALA	0	0.025	-0.001	28.329	-0.117	-0.117	0.000	0.000	0.000	0.000
123	A	130	VAL	0	-0.018	0.001	30.245	0.017	0.017	0.000	0.000	0.000	0.000
124	A	131	HIS	0	-0.048	-0.018	32.630	-0.267	-0.267	0.000	0.000	0.000	0.000
125	A	132	SER	0	-0.056	-0.021	29.454	-0.258	-0.258	0.000	0.000	0.000	0.000
126	A	133	ARG	1	0.936	0.950	32.670	-9.019	-9.019	0.000	0.000	0.000	0.000
127	A	134	ASP	-1	-0.810	-0.898	27.150	11.218	11.218	0.000	0.000	0.000	0.000
128	A	135	HIS	0	-0.050	-0.009	29.425	0.452	0.452	0.000	0.000	0.000	0.000
129	A	136	GLY	0	-0.036	-0.020	29.989	-0.366	-0.366	0.000	0.000	0.000	0.000
130	A	137	LEU	0	-0.055	-0.024	30.160	-0.232	-0.232	0.000	0.000	0.000	0.000
131	A	138	GLU	-1	-0.905	-0.957	25.362	11.116	11.116	0.000	0.000	0.000	0.000
132	A	139	VAL	0	-0.034	-0.025	24.236	0.747	0.747	0.000	0.000	0.000	0.000
133	A	140	LEU	0	-0.007	-0.009	25.399	-0.491	-0.491	0.000	0.000	0.000	0.000
134	A	141	GLY	0	0.033	0.020	26.069	-0.373	-0.373	0.000	0.000	0.000	0.000
135	A	142	LEU	0	-0.017	-0.007	24.210	0.613	0.613	0.000	0.000	0.000	0.000
136	A	143	VAL	0	-0.017	-0.008	21.154	-0.349	-0.349	0.000	0.000	0.000	0.000
137	A	144	ARG	1	0.844	0.905	22.368	-11.327	-11.327	0.000	0.000	0.000	0.000
138	A	145	VAL	0	-0.024	-0.010	17.192	-0.015	-0.015	0.000	0.000	0.000	0.000
139	A	146	PRO	0	-0.063	-0.002	20.008	-0.392	-0.392	0.000	0.000	0.000	0.000
140	A	147	LEU	0	0.063	-0.002	16.444	0.724	0.724	0.000	0.000	0.000	0.000
141	A	148	TYR	0	-0.022	0.007	19.371	0.370	0.370	0.000	0.000	0.000	0.000
142	A	149	THR	0	0.005	-0.008	19.803	0.633	0.633	0.000	0.000	0.000	0.000
143	A	150	GLN	0	-0.034	-0.012	22.175	-0.303	-0.303	0.000	0.000	0.000	0.000
144	A	151	LYS	1	0.984	0.971	24.842	-10.133	-10.133	0.000	0.000	0.000	0.000
145	A	152	ASP	-1	-0.802	-0.886	25.516	12.475	12.475	0.000	0.000	0.000	0.000
146	A	153	ARG	1	0.929	0.959	21.889	-13.070	-13.070	0.000	0.000	0.000	0.000
147	A	154	VAL	0	0.036	0.020	20.422	0.839	0.839	0.000	0.000	0.000	0.000
148	A	155	GLY	0	0.001	0.007	21.376	0.441	0.441	0.000	0.000	0.000	0.000
149	A	156	GLY	0	-0.012	-0.019	22.429	0.119	0.119	0.000	0.000	0.000	0.000
150	A	157	PHE	0	0.038	0.008	13.515	0.376	0.376	0.000	0.000	0.000	0.000
151	A	158	PRO	0	0.016	0.011	16.470	0.855	0.855	0.000	0.000	0.000	0.000
152	A	159	ASN	0	0.053	0.009	16.897	0.639	0.639	0.000	0.000	0.000	0.000
153	A	160	PHE	0	0.023	0.020	16.062	0.154	0.154	0.000	0.000	0.000	0.000
154	A	161	LEU	0	-0.018	-0.010	12.109	0.674	0.674	0.000	0.000	0.000	0.000
155	A	162	SER	0	-0.068	-0.041	13.637	0.858	0.858	0.000	0.000	0.000	0.000
156	A	163	ASN	0	-0.059	-0.016	16.044	-0.387	-0.387	0.000	0.000	0.000	0.000
157	A	164	ALA	0	0.042	0.029	15.109	1.014	1.014	0.000	0.000	0.000	0.000
158	A	165	PHE	0	-0.016	-0.010	12.081	-0.070	-0.070	0.000	0.000	0.000	0.000
159	A	166	VAL	0	0.066	0.041	12.344	0.184	0.184	0.000	0.000	0.000	0.000
160	A	167	SER	0	0.030	0.011	7.737	0.589	0.589	0.000	0.000	0.000	0.000
161	A	168	THR	0	0.045	0.008	8.168	3.709	3.709	0.000	0.000	0.000	0.000
162	A	169	ALA	0	0.006	0.018	9.073	1.652	1.652	0.000	0.000	0.000	0.000
163	A	170	LYS	1	0.953	0.989	9.084	-26.065	-26.065	0.000	0.000	0.000	0.000
164	A	171	TYR	0	-0.016	-0.006	2.051	-26.291	-21.350	6.807	-6.120	-5.628	0.061
165	A	172	GLN	0	0.036	0.001	6.589	1.098	1.098	0.000	0.000	0.000	0.000
166	A	173	LEU	0	0.011	0.008	9.170	-0.778	-0.778	0.000	0.000	0.000	0.000
167	A	174	LEU	0	-0.026	-0.016	7.407	-1.446	-1.446	0.000	0.000	0.000	0.000
168	A	175	PHE	0	0.000	0.000	5.556	-0.822	-0.822	0.000	0.000	0.000	0.000
169	A	176	ALA	0	0.035	0.006	7.996	-2.217	-2.217	0.000	0.000	0.000	0.000
170	A	177	LEU	0	-0.001	-0.015	11.623	-2.005	-2.005	0.000	0.000	0.000	0.000
171	A	178	LYS	1	0.929	0.975	6.419	-45.970	-45.970	0.000	0.000	0.000	0.000
172	A	179	VAL	0	0.009	0.019	10.094	-2.123	-2.123	0.000	0.000	0.000	0.000
173	A	180	LEU	0	-0.024	-0.011	11.814	-1.981	-1.981	0.000	0.000	0.000	0.000
174	A	181	ASN	0	-0.044	-0.013	14.293	-0.614	-0.614	0.000	0.000	0.000	0.000
175	A	182	MET	0	-0.017	0.010	15.473	-1.220	-1.220	0.000	0.000	0.000	0.000
176	A	183	MET	0	-0.067	-0.040	14.087	-1.844	-1.844	0.000	0.000	0.000	0.000
177	A	184	PRO	0	0.040	0.030	13.798	1.445	1.445	0.000	0.000	0.000	0.000
178	A	185	SER	0	0.064	0.002	9.421	2.193	2.193	0.000	0.000	0.000	0.000
179	A	186	GLU	-1	-0.912	-0.945	10.757	22.122	22.122	0.000	0.000	0.000	0.000
180	A	187	LYS	1	0.994	0.994	13.131	-16.942	-16.942	0.000	0.000	0.000	0.000
181	A	188	LEU	0	-0.039	-0.011	9.524	-0.402	-0.402	0.000	0.000	0.000	0.000
182	A	189	ALA	0	-0.005	0.004	9.883	0.452	0.452	0.000	0.000	0.000	0.000
183	A	190	GLU	-1	-0.914	-0.961	10.900	17.460	17.460	0.000	0.000	0.000	0.000
184	A	191	ALA	0	-0.004	0.003	13.832	-0.986	-0.986	0.000	0.000	0.000	0.000
185	A	192	LEU	0	0.027	0.011	7.339	-0.966	-0.966	0.000	0.000	0.000	0.000
186	A	193	ALA	0	0.005	0.006	12.071	-0.648	-0.648	0.000	0.000	0.000	0.000
187	A	194	SER	0	-0.025	-0.016	13.530	-1.332	-1.332	0.000	0.000	0.000	0.000
188	A	195	ALA	0	-0.013	-0.014	13.442	-0.885	-0.885	0.000	0.000	0.000	0.000
189	A	196	THR	0	-0.029	-0.020	11.631	-0.548	-0.548	0.000	0.000	0.000	0.000
190	A	197	GLU	-1	-0.934	-0.962	14.003	14.804	14.804	0.000	0.000	0.000	0.000
191	A	198	LYS	1	0.926	0.967	17.323	-15.415	-15.415	0.000	0.000	0.000	0.000
192	A	199	GLN	0	-0.089	-0.067	13.647	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	200	LYS	1	0.925	0.968	13.819	-18.615	-18.615	0.000	0.000	0.000	0.000
194	A	201	LYS	1	0.983	0.993	18.607	-12.719	-12.719	0.000	0.000	0.000	0.000
195	A	202	ALA	0	-0.083	-0.039	21.366	-0.494	-0.494	0.000	0.000	0.000	0.000
196	A	203	LEU	0	-0.038	-0.001	18.696	-0.361	-0.361	0.000	0.000	0.000	0.000
197	A	204	GLU	-1	-0.945	-0.960	22.335	11.672	11.672	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:GLU)