FMO DATABASE

FMODB ID: 9G6K2

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	OptHSide
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	-2167613.576058
FMO2-HF: Nuclear repulsion	2090491.873423
FMO2-HF: Total energy	-77121.702635
FMO2-MP2: Total energy	-77346.05138

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.
-138.081	-141.919	22.275	-10.649	-7.788	0.087

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 : -0.920 / q_NPA : -0.946

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	0.966	0.992	3.718	-25.644	-23.877	-0.008	-0.773	-0.986	0.003
4	A	11	GLN	0	0.039	0.015	5.574	-5.682	-5.682	0.000	0.000	0.000	0.000
5	A	12	ILE	0	-0.070	-0.036	7.397	-1.921	-1.921	0.000	0.000	0.000	0.000
6	A	13	SER	0	0.002	-0.020	11.145	0.269	0.269	0.000	0.000	0.000	0.000
7	A	14	ARG	1	0.875	0.913	13.815	-16.799	-16.799	0.000	0.000	0.000	0.000
8	A	15	GLU	-1	-0.867	-0.930	16.269	16.094	16.094	0.000	0.000	0.000	0.000
9	A	16	GLU	-1	-0.907	-0.949	14.824	18.074	18.074	0.000	0.000	0.000	0.000
10	A	17	ALA	0	0.040	0.014	14.909	-0.547	-0.547	0.000	0.000	0.000	0.000
11	A	18	MET	0	-0.067	-0.040	16.805	-0.695	-0.695	0.000	0.000	0.000	0.000
12	A	19	ARG	1	0.917	0.966	18.600	-16.491	-16.491	0.000	0.000	0.000	0.000
13	A	20	LEU	0	-0.067	-0.006	15.536	-0.510	-0.510	0.000	0.000	0.000	0.000
14	A	21	GLY	0	0.036	0.017	20.152	-0.508	-0.508	0.000	0.000	0.000	0.000
15	A	22	PRO	0	0.018	-0.015	22.275	0.506	0.506	0.000	0.000	0.000	0.000
16	A	23	GLY	0	-0.045	-0.010	22.415	-0.082	-0.082	0.000	0.000	0.000	0.000
17	A	24	TRP	0	-0.012	-0.007	13.754	0.409	0.409	0.000	0.000	0.000	0.000
18	A	25	SER	0	-0.003	0.005	18.316	-0.520	-0.520	0.000	0.000	0.000	0.000
19	A	26	HIS	0	0.054	0.020	17.629	1.368	1.368	0.000	0.000	0.000	0.000
20	A	27	SER	0	0.015	0.015	15.036	-0.593	-0.593	0.000	0.000	0.000	0.000
21	A	28	CYS	0	-0.059	-0.012	16.590	0.986	0.986	0.000	0.000	0.000	0.000
22	A	29	HIS	0	0.003	0.005	15.264	-0.660	-0.660	0.000	0.000	0.000	0.000
23	A	30	ALA	0	0.022	0.010	16.962	0.608	0.608	0.000	0.000	0.000	0.000
24	A	31	MET	0	-0.018	-0.006	14.927	0.406	0.406	0.000	0.000	0.000	0.000
25	A	32	LEU	0	0.021	0.013	17.699	-0.273	-0.273	0.000	0.000	0.000	0.000
26	A	33	TYR	0	0.021	-0.010	18.638	0.061	0.061	0.000	0.000	0.000	0.000
27	A	34	ALA	0	0.046	0.041	21.576	-0.480	-0.480	0.000	0.000	0.000	0.000
28	A	35	ALA	0	0.037	0.020	23.908	0.395	0.395	0.000	0.000	0.000	0.000
29	A	36	ASN	0	-0.038	-0.048	25.217	-0.924	-0.924	0.000	0.000	0.000	0.000
30	A	37	PRO	0	0.012	0.005	27.010	0.239	0.239	0.000	0.000	0.000	0.000
31	A	38	GLY	0	0.030	0.021	29.413	-0.333	-0.333	0.000	0.000	0.000	0.000
32	A	39	GLN	0	0.022	-0.007	29.100	0.459	0.459	0.000	0.000	0.000	0.000
33	A	40	LEU	0	0.037	0.033	27.187	-0.395	-0.395	0.000	0.000	0.000	0.000
34	A	41	PHE	0	0.028	-0.001	30.314	-0.053	-0.053	0.000	0.000	0.000	0.000
35	A	42	GLY	0	0.013	0.006	33.369	-0.262	-0.262	0.000	0.000	0.000	0.000
36	A	43	ARG	1	0.853	0.925	31.744	-9.245	-9.245	0.000	0.000	0.000	0.000
37	A	44	ILE	0	-0.010	-0.002	25.505	0.128	0.128	0.000	0.000	0.000	0.000
38	A	45	PRO	0	0.028	0.018	25.597	0.061	0.061	0.000	0.000	0.000	0.000
39	A	46	MET	0	-0.040	-0.018	24.806	0.530	0.530	0.000	0.000	0.000	0.000
40	A	47	ARG	1	0.863	0.935	18.616	-15.687	-15.687	0.000	0.000	0.000	0.000
41	A	48	PHE	0	0.046	0.020	20.168	-0.097	-0.097	0.000	0.000	0.000	0.000
42	A	49	SER	0	-0.038	-0.004	21.988	-0.205	-0.205	0.000	0.000	0.000	0.000
43	A	50	VAL	0	0.036	0.014	17.035	-0.166	-0.166	0.000	0.000	0.000	0.000
44	A	51	LEU	0	0.014	0.017	20.429	-0.238	-0.238	0.000	0.000	0.000	0.000
45	A	52	MET	0	-0.044	-0.016	14.112	1.169	1.169	0.000	0.000	0.000	0.000
46	A	53	GLN	0	0.026	0.010	19.412	-1.214	-1.214	0.000	0.000	0.000	0.000
47	A	54	MET	0	0.011	0.023	20.144	1.000	1.000	0.000	0.000	0.000	0.000
48	A	55	ARG	1	0.814	0.890	18.046	-16.367	-16.367	0.000	0.000	0.000	0.000
49	A	56	PHE	0	0.073	0.030	22.166	-0.031	-0.031	0.000	0.000	0.000	0.000
50	A	57	ASP	-1	-0.848	-0.893	19.505	15.127	15.127	0.000	0.000	0.000	0.000
51	A	58	GLY	0	-0.002	0.002	21.225	0.170	0.170	0.000	0.000	0.000	0.000
52	A	59	LEU	0	-0.047	-0.015	15.490	0.517	0.517	0.000	0.000	0.000	0.000
53	A	60	LEU	0	0.015	-0.006	16.596	-0.455	-0.455	0.000	0.000	0.000	0.000
54	A	61	GLY	0	-0.009	-0.023	15.429	1.397	1.397	0.000	0.000	0.000	0.000
55	A	62	PHE	0	0.000	-0.004	12.541	-0.547	-0.547	0.000	0.000	0.000	0.000
56	A	63	PRO	0	0.054	0.033	17.335	-0.164	-0.164	0.000	0.000	0.000	0.000
57	A	64	GLY	0	0.017	-0.001	19.235	0.817	0.817	0.000	0.000	0.000	0.000
58	A	65	GLY	0	0.028	0.018	19.349	-0.435	-0.435	0.000	0.000	0.000	0.000
59	A	66	PHE	0	-0.010	-0.012	17.833	0.446	0.446	0.000	0.000	0.000	0.000
60	A	67	VAL	0	-0.047	-0.013	21.039	-0.742	-0.742	0.000	0.000	0.000	0.000
61	A	68	ASP	-1	-0.777	-0.870	22.673	11.898	11.898	0.000	0.000	0.000	0.000
62	A	69	ARG	1	0.931	0.947	21.523	-14.120	-14.120	0.000	0.000	0.000	0.000
63	A	70	ARG	1	0.815	0.896	25.730	-11.150	-11.150	0.000	0.000	0.000	0.000
64	A	71	PHE	0	-0.043	-0.025	28.646	-0.384	-0.384	0.000	0.000	0.000	0.000
65	A	72	TRP	0	0.032	0.017	26.745	-0.192	-0.192	0.000	0.000	0.000	0.000
66	A	73	SER	0	0.030	0.009	26.064	0.531	0.531	0.000	0.000	0.000	0.000
67	A	74	LEU	0	0.045	0.003	19.124	-0.038	-0.038	0.000	0.000	0.000	0.000
68	A	75	GLU	-1	-0.726	-0.826	21.871	14.652	14.652	0.000	0.000	0.000	0.000
69	A	76	ASP	-1	-0.799	-0.867	24.221	10.943	10.943	0.000	0.000	0.000	0.000
70	A	77	GLY	0	-0.020	-0.013	25.150	-0.258	-0.258	0.000	0.000	0.000	0.000
71	A	78	LEU	0	-0.002	-0.001	20.016	-0.057	-0.057	0.000	0.000	0.000	0.000
72	A	79	ASN	0	-0.055	-0.060	23.507	-0.225	-0.225	0.000	0.000	0.000	0.000
73	A	80	ARG	1	0.886	0.974	26.063	-12.003	-12.003	0.000	0.000	0.000	0.000
74	A	81	VAL	0	-0.027	-0.017	23.298	-0.312	-0.312	0.000	0.000	0.000	0.000
75	A	82	LEU	0	0.000	-0.017	22.178	-0.135	-0.135	0.000	0.000	0.000	0.000
76	A	83	GLY	0	0.015	0.030	26.054	-0.258	-0.258	0.000	0.000	0.000	0.000
77	A	84	LEU	0	-0.086	-0.060	29.822	-0.172	-0.172	0.000	0.000	0.000	0.000
78	A	85	GLY	0	0.117	0.069	28.005	-0.365	-0.365	0.000	0.000	0.000	0.000
79	A	86	LEU	0	-0.095	-0.052	24.479	0.320	0.320	0.000	0.000	0.000	0.000
80	A	87	GLY	0	0.041	0.043	28.112	-0.510	-0.510	0.000	0.000	0.000	0.000
81	A	88	GLY	0	-0.005	-0.009	27.640	0.512	0.512	0.000	0.000	0.000	0.000
82	A	89	LEU	0	-0.022	-0.025	27.762	-0.332	-0.332	0.000	0.000	0.000	0.000
83	A	90	ARG	1	0.840	0.925	27.134	-10.452	-10.452	0.000	0.000	0.000	0.000
84	A	91	LEU	0	-0.002	0.000	21.243	0.063	0.063	0.000	0.000	0.000	0.000
85	A	92	THR	0	-0.036	-0.043	23.863	-0.475	-0.475	0.000	0.000	0.000	0.000
86	A	93	GLU	-1	-0.853	-0.932	21.120	15.631	15.631	0.000	0.000	0.000	0.000
87	A	94	ALA	0	0.051	0.028	20.802	0.692	0.692	0.000	0.000	0.000	0.000
88	A	95	ASP	-1	-0.774	-0.833	20.193	14.359	14.359	0.000	0.000	0.000	0.000
89	A	96	TYR	0	-0.009	-0.024	13.859	1.182	1.182	0.000	0.000	0.000	0.000
90	A	97	LEU	0	-0.027	-0.014	12.421	0.318	0.318	0.000	0.000	0.000	0.000
91	A	98	SER	0	-0.023	-0.016	9.545	2.199	2.199	0.000	0.000	0.000	0.000
92	A	99	SER	0	0.003	0.007	10.852	-2.050	-2.050	0.000	0.000	0.000	0.000
93	A	100	HIS	0	0.003	0.009	5.747	4.282	4.282	0.000	0.000	0.000	0.000
94	A	101	LEU	0	-0.024	-0.003	8.825	-3.312	-3.312	0.000	0.000	0.000	0.000
95	A	102	THR	0	-0.007	-0.007	7.969	2.901	2.901	0.000	0.000	0.000	0.000
96	A	103	GLU	-1	-0.948	-0.972	5.664	31.040	31.040	0.000	0.000	0.000	0.000
97	A	104	GLY	0	0.006	0.018	8.435	-1.333	-1.333	0.000	0.000	0.000	0.000
98	A	105	PRO	0	0.016	-0.012	11.520	0.436	0.436	0.000	0.000	0.000	0.000
99	A	106	HIS	0	0.017	0.000	14.955	0.326	0.326	0.000	0.000	0.000	0.000
100	A	107	ARG	1	0.922	0.974	14.411	-13.692	-13.692	0.000	0.000	0.000	0.000
101	A	108	VAL	0	0.022	0.020	13.862	-1.080	-1.080	0.000	0.000	0.000	0.000
102	A	109	VAL	0	-0.011	0.006	12.769	1.681	1.681	0.000	0.000	0.000	0.000
103	A	110	ALA	0	-0.017	-0.015	10.980	-1.508	-1.508	0.000	0.000	0.000	0.000
104	A	111	HIS	0	0.017	-0.002	12.070	2.903	2.903	0.000	0.000	0.000	0.000
105	A	112	LEU	0	-0.058	-0.022	10.873	-0.597	-0.597	0.000	0.000	0.000	0.000
106	A	113	TYR	0	-0.004	-0.039	13.971	0.038	0.038	0.000	0.000	0.000	0.000
107	A	114	ALA	0	-0.017	-0.011	15.831	0.397	0.397	0.000	0.000	0.000	0.000
108	A	115	ARG	1	0.807	0.882	17.889	-13.548	-13.548	0.000	0.000	0.000	0.000
109	A	116	GLN	0	-0.008	-0.004	21.291	0.005	0.005	0.000	0.000	0.000	0.000
110	A	117	LEU	0	-0.025	-0.010	22.974	-0.537	-0.537	0.000	0.000	0.000	0.000
111	A	118	THR	0	0.037	0.000	26.366	0.203	0.203	0.000	0.000	0.000	0.000
112	A	119	LEU	0	0.036	-0.001	27.467	0.185	0.185	0.000	0.000	0.000	0.000
113	A	120	GLU	-1	-0.940	-0.965	29.449	9.235	9.235	0.000	0.000	0.000	0.000
114	A	121	GLN	0	0.042	0.015	29.529	0.258	0.258	0.000	0.000	0.000	0.000
115	A	122	LEU	0	-0.021	-0.004	23.922	0.064	0.064	0.000	0.000	0.000	0.000
116	A	123	HIS	0	-0.027	-0.029	28.047	-0.189	-0.189	0.000	0.000	0.000	0.000
117	A	124	ALA	0	0.025	0.016	30.907	-0.143	-0.143	0.000	0.000	0.000	0.000
118	A	125	VAL	0	-0.009	-0.002	26.112	-0.113	-0.113	0.000	0.000	0.000	0.000
119	A	126	GLU	-1	-0.753	-0.830	27.465	11.763	11.763	0.000	0.000	0.000	0.000
120	A	127	ILE	0	-0.019	-0.007	29.581	-0.183	-0.183	0.000	0.000	0.000	0.000
121	A	128	SER	0	-0.075	-0.042	30.863	-0.139	-0.139	0.000	0.000	0.000	0.000
122	A	129	ALA	0	0.022	-0.003	28.270	-0.120	-0.120	0.000	0.000	0.000	0.000
123	A	130	VAL	0	-0.024	-0.002	30.196	0.010	0.010	0.000	0.000	0.000	0.000
124	A	131	HIS	0	-0.040	-0.015	32.578	-0.296	-0.296	0.000	0.000	0.000	0.000
125	A	132	SER	0	-0.061	-0.026	29.407	-0.262	-0.262	0.000	0.000	0.000	0.000
126	A	133	ARG	1	0.926	0.950	32.618	-9.242	-9.242	0.000	0.000	0.000	0.000
127	A	134	ASP	-1	-0.826	-0.906	27.139	11.338	11.338	0.000	0.000	0.000	0.000
128	A	135	HIS	0	-0.063	-0.013	29.366	0.481	0.481	0.000	0.000	0.000	0.000
129	A	136	GLY	0	-0.025	-0.012	29.937	-0.375	-0.375	0.000	0.000	0.000	0.000
130	A	137	LEU	0	-0.055	-0.022	30.160	-0.250	-0.250	0.000	0.000	0.000	0.000
131	A	138	GLU	-1	-0.900	-0.956	25.329	11.219	11.219	0.000	0.000	0.000	0.000
132	A	139	VAL	0	-0.044	-0.031	24.082	0.766	0.766	0.000	0.000	0.000	0.000
133	A	140	LEU	0	-0.002	-0.005	25.376	-0.494	-0.494	0.000	0.000	0.000	0.000
134	A	141	GLY	0	0.036	0.020	26.005	-0.386	-0.386	0.000	0.000	0.000	0.000
135	A	142	LEU	0	-0.027	-0.012	24.077	0.634	0.634	0.000	0.000	0.000	0.000
136	A	143	VAL	0	-0.014	-0.008	21.037	-0.359	-0.359	0.000	0.000	0.000	0.000
137	A	144	ARG	1	0.818	0.865	22.324	-11.466	-11.466	0.000	0.000	0.000	0.000
138	A	145	VAL	0	-0.030	-0.013	16.943	-0.020	-0.020	0.000	0.000	0.000	0.000
139	A	146	PRO	0	-0.064	-0.004	19.968	-0.413	-0.413	0.000	0.000	0.000	0.000
140	A	147	LEU	0	0.055	0.000	16.309	0.775	0.775	0.000	0.000	0.000	0.000
141	A	148	TYR	0	-0.009	0.014	19.102	0.400	0.400	0.000	0.000	0.000	0.000
142	A	149	THR	0	-0.009	-0.018	19.532	0.664	0.664	0.000	0.000	0.000	0.000
143	A	150	GLN	0	-0.011	-0.003	21.882	-0.248	-0.248	0.000	0.000	0.000	0.000
144	A	151	LYS	1	0.986	0.973	24.533	-10.248	-10.248	0.000	0.000	0.000	0.000
145	A	152	ASP	-1	-0.814	-0.889	25.235	12.600	12.600	0.000	0.000	0.000	0.000
146	A	153	ARG	1	0.927	0.960	21.534	-13.180	-13.180	0.000	0.000	0.000	0.000
147	A	154	VAL	0	0.041	0.020	20.496	0.857	0.857	0.000	0.000	0.000	0.000
148	A	155	GLY	0	-0.011	0.001	21.289	0.454	0.454	0.000	0.000	0.000	0.000
149	A	156	GLY	0	0.015	-0.003	22.182	0.144	0.144	0.000	0.000	0.000	0.000
150	A	157	PHE	0	0.031	0.004	13.009	0.414	0.414	0.000	0.000	0.000	0.000
151	A	158	PRO	0	0.015	0.011	16.380	0.898	0.898	0.000	0.000	0.000	0.000
152	A	159	ASN	0	0.047	0.005	16.807	0.639	0.639	0.000	0.000	0.000	0.000
153	A	160	PHE	0	0.033	0.024	16.160	0.168	0.168	0.000	0.000	0.000	0.000
154	A	161	LEU	0	0.002	0.001	11.910	0.693	0.693	0.000	0.000	0.000	0.000
155	A	162	SER	0	-0.068	-0.042	13.543	0.707	0.707	0.000	0.000	0.000	0.000
156	A	163	ASN	0	-0.040	-0.006	15.957	-0.492	-0.492	0.000	0.000	0.000	0.000
157	A	164	ALA	0	0.040	0.030	15.017	1.057	1.057	0.000	0.000	0.000	0.000
158	A	165	PHE	0	-0.013	-0.013	12.043	-0.094	-0.094	0.000	0.000	0.000	0.000
159	A	166	VAL	0	0.069	0.044	12.436	0.181	0.181	0.000	0.000	0.000	0.000
160	A	167	SER	0	0.020	0.012	7.746	0.619	0.619	0.000	0.000	0.000	0.000
161	A	168	THR	0	0.050	0.010	8.155	3.626	3.626	0.000	0.000	0.000	0.000
162	A	169	ALA	0	0.003	0.014	9.019	1.846	1.846	0.000	0.000	0.000	0.000
163	A	170	LYS	1	0.923	0.969	8.884	-25.975	-25.975	0.000	0.000	0.000	0.000
164	A	171	TYR	0	-0.031	-0.047	1.593	-37.433	-43.192	22.284	-9.871	-6.655	0.084
165	A	172	GLN	0	0.031	0.000	6.541	1.289	1.289	0.000	0.000	0.000	0.000
166	A	173	LEU	0	0.011	0.007	9.135	-0.858	-0.858	0.000	0.000	0.000	0.000
167	A	174	LEU	0	-0.032	-0.019	7.310	-1.576	-1.576	0.000	0.000	0.000	0.000
168	A	175	PHE	0	-0.003	-0.002	4.860	-1.961	-1.807	-0.001	-0.005	-0.147	0.000
169	A	176	ALA	0	0.031	0.005	7.448	-2.564	-2.564	0.000	0.000	0.000	0.000
170	A	177	LEU	0	0.004	-0.014	11.079	-2.162	-2.162	0.000	0.000	0.000	0.000
171	A	178	LYS	1	0.921	0.967	5.937	-50.221	-50.221	0.000	0.000	0.000	0.000
172	A	179	VAL	0	0.011	0.018	9.826	-2.336	-2.336	0.000	0.000	0.000	0.000
173	A	180	LEU	0	-0.027	-0.009	11.611	-2.078	-2.078	0.000	0.000	0.000	0.000
174	A	181	ASN	0	-0.061	-0.023	14.061	-1.204	-1.204	0.000	0.000	0.000	0.000
175	A	182	MET	0	-0.001	0.023	15.185	-1.180	-1.180	0.000	0.000	0.000	0.000
176	A	183	MET	0	-0.052	-0.022	13.700	-2.006	-2.006	0.000	0.000	0.000	0.000
177	A	184	PRO	0	0.060	0.035	13.532	1.587	1.587	0.000	0.000	0.000	0.000
178	A	185	SER	0	0.071	0.012	8.948	2.211	2.211	0.000	0.000	0.000	0.000
179	A	186	GLU	-1	-0.919	-0.951	10.418	22.168	22.168	0.000	0.000	0.000	0.000
180	A	187	LYS	1	0.857	0.901	12.786	-17.704	-17.704	0.000	0.000	0.000	0.000
181	A	188	LEU	0	-0.041	-0.016	9.514	-0.286	-0.286	0.000	0.000	0.000	0.000
182	A	189	ALA	0	-0.001	0.006	9.518	0.466	0.466	0.000	0.000	0.000	0.000
183	A	190	GLU	-1	-0.805	-0.882	10.560	17.228	17.228	0.000	0.000	0.000	0.000
184	A	191	ALA	0	0.002	0.007	13.559	-1.028	-1.028	0.000	0.000	0.000	0.000
185	A	192	LEU	0	0.030	0.015	7.347	-1.008	-1.008	0.000	0.000	0.000	0.000
186	A	193	ALA	0	0.001	0.010	11.997	-0.714	-0.714	0.000	0.000	0.000	0.000
187	A	194	SER	0	-0.024	-0.019	13.486	-1.342	-1.342	0.000	0.000	0.000	0.000
188	A	195	ALA	0	-0.012	-0.011	13.384	-0.899	-0.899	0.000	0.000	0.000	0.000
189	A	196	THR	0	-0.025	-0.024	11.626	-0.589	-0.589	0.000	0.000	0.000	0.000
190	A	197	GLU	-1	-0.902	-0.956	13.955	14.707	14.707	0.000	0.000	0.000	0.000
191	A	198	LYS	1	0.915	0.962	17.287	-16.052	-16.052	0.000	0.000	0.000	0.000
192	A	199	GLN	0	-0.085	-0.062	13.549	0.093	0.093	0.000	0.000	0.000	0.000
193	A	200	LYS	1	0.913	0.967	13.789	-18.907	-18.907	0.000	0.000	0.000	0.000
194	A	201	LYS	1	0.805	0.894	18.581	-13.185	-13.185	0.000	0.000	0.000	0.000
195	A	202	ALA	0	-0.035	-0.019	21.273	-0.504	-0.504	0.000	0.000	0.000	0.000
196	A	203	LEU	0	-0.046	-0.003	18.887	-0.371	-0.371	0.000	0.000	0.000	0.000
197	A	204	GLU	-1	-0.848	-0.896	22.303	11.642	11.642	0.000	0.000	0.000	0.000

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