FMO DATABASE

FMODB ID: R56K8

Calculation Name: 3H25-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3H25

Chain ID: A

ChEMBL ID:

UniProt ID: Q52349

Base Structure: X-ray

Registration Date: 2023-06-19

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	188
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2035902.40542
FMO2-HF: Nuclear repulsion	1961893.215702
FMO2-HF: Total energy	-74009.189718
FMO2-MP2: Total energy	-74224.312931

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:4:ASP)

Summations of interaction energy for fragment #1(A:4:ASP)

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.
-180.28	-180.274	32.587	-17.679	-14.913	0.158

Interaction energy analysis for fragmet #1(A:4:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.810 / q_NPA : -0.890

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	6	THR	0	0.001	0.008	2.262	-15.018	-10.778	2.618	-2.986	-3.872	0.036
4	A	7	LEU	0	0.016	0.015	2.858	-15.645	-12.841	0.276	-1.282	-1.798	0.010
5	A	8	GLN	0	0.021	-0.020	1.882	-17.570	-20.236	10.515	-4.545	-3.303	0.004
6	A	9	ALA	0	-0.024	0.007	5.730	-5.048	-5.048	0.000	0.000	0.000	0.000
7	A	10	ILE	0	0.055	0.025	6.867	-3.709	-3.709	0.000	0.000	0.000	0.000
8	A	11	GLY	0	0.018	0.009	8.421	-3.006	-3.006	0.000	0.000	0.000	0.000
9	A	12	ARG	1	0.805	0.893	9.798	-25.829	-25.829	0.000	0.000	0.000	0.000
10	A	13	GLN	0	0.041	0.014	11.781	-0.597	-0.597	0.000	0.000	0.000	0.000
11	A	14	LEU	0	-0.001	-0.001	11.955	-1.484	-1.484	0.000	0.000	0.000	0.000
12	A	15	LYS	1	0.948	0.974	14.072	-18.394	-18.394	0.000	0.000	0.000	0.000
13	A	16	ALA	0	-0.046	-0.023	15.819	-1.025	-1.025	0.000	0.000	0.000	0.000
14	A	17	MET	0	-0.035	-0.013	17.653	-0.423	-0.423	0.000	0.000	0.000	0.000
15	A	18	GLY	0	-0.007	-0.002	18.788	-0.764	-0.764	0.000	0.000	0.000	0.000
16	A	19	CYS	0	-0.055	-0.005	20.535	-0.522	-0.522	0.000	0.000	0.000	0.000
17	A	20	GLU	-1	-0.919	-0.950	19.992	12.998	12.998	0.000	0.000	0.000	0.000
18	A	21	ARG	1	0.732	0.823	20.234	-12.964	-12.964	0.000	0.000	0.000	0.000
19	A	22	PHE	0	0.009	-0.008	17.932	-0.113	-0.113	0.000	0.000	0.000	0.000
20	A	23	ASP	-1	-0.775	-0.887	20.368	13.928	13.928	0.000	0.000	0.000	0.000
21	A	24	ILE	0	-0.037	-0.024	14.645	0.632	0.632	0.000	0.000	0.000	0.000
22	A	25	GLY	0	0.047	0.025	17.852	-0.524	-0.524	0.000	0.000	0.000	0.000
23	A	26	VAL	0	-0.069	-0.051	15.521	1.426	1.426	0.000	0.000	0.000	0.000
24	A	27	ARG	1	0.925	0.951	17.958	-14.467	-14.467	0.000	0.000	0.000	0.000
25	A	28	ASP	-1	-0.721	-0.805	19.424	14.592	14.592	0.000	0.000	0.000	0.000
26	A	29	ALA	0	0.030	0.002	20.022	-0.602	-0.602	0.000	0.000	0.000	0.000
27	A	30	THR	0	-0.059	-0.045	21.754	-0.539	-0.539	0.000	0.000	0.000	0.000
28	A	31	THR	0	-0.035	-0.058	25.088	-0.491	-0.491	0.000	0.000	0.000	0.000
29	A	32	GLY	0	-0.023	0.007	24.709	-0.388	-0.388	0.000	0.000	0.000	0.000
30	A	33	GLN	0	0.040	0.017	25.277	0.053	0.053	0.000	0.000	0.000	0.000
31	A	34	MET	0	-0.058	-0.012	21.001	0.943	0.943	0.000	0.000	0.000	0.000
32	A	35	MET	0	-0.029	0.005	20.478	-0.240	-0.240	0.000	0.000	0.000	0.000
33	A	36	ASN	0	0.039	0.024	20.970	0.705	0.705	0.000	0.000	0.000	0.000
34	A	37	ARG	1	0.883	0.942	18.100	-17.066	-17.066	0.000	0.000	0.000	0.000
35	A	38	GLU	-1	-0.811	-0.880	19.770	13.378	13.378	0.000	0.000	0.000	0.000
36	A	39	TRP	0	-0.041	-0.037	15.316	0.602	0.602	0.000	0.000	0.000	0.000
37	A	40	SER	0	0.039	-0.007	18.739	0.304	0.304	0.000	0.000	0.000	0.000
38	A	41	ALA	0	0.050	0.016	15.405	1.033	1.033	0.000	0.000	0.000	0.000
39	A	42	ALA	0	0.002	0.002	13.899	1.596	1.596	0.000	0.000	0.000	0.000
40	A	43	GLU	-1	-0.744	-0.829	13.917	16.326	16.326	0.000	0.000	0.000	0.000
41	A	44	VAL	0	0.003	0.008	12.331	1.152	1.152	0.000	0.000	0.000	0.000
42	A	45	LEU	0	-0.025	-0.008	8.664	2.259	2.259	0.000	0.000	0.000	0.000
43	A	46	GLN	0	-0.003	0.014	9.561	2.663	2.663	0.000	0.000	0.000	0.000
44	A	47	ASN	0	-0.040	-0.032	11.652	0.615	0.615	0.000	0.000	0.000	0.000
45	A	48	THR	0	-0.002	-0.011	5.959	1.000	1.000	0.000	0.000	0.000	0.000
46	A	49	PRO	0	-0.004	-0.008	8.059	2.929	2.929	0.000	0.000	0.000	0.000
47	A	50	TRP	0	0.039	0.022	9.024	-0.406	-0.406	0.000	0.000	0.000	0.000
48	A	51	LEU	0	0.030	0.020	10.007	-0.752	-0.752	0.000	0.000	0.000	0.000
49	A	52	LYS	1	0.879	0.921	1.754	-134.012	-138.384	19.178	-8.866	-5.940	0.108
50	A	53	ARG	1	0.900	0.958	8.715	-22.165	-22.165	0.000	0.000	0.000	0.000
51	A	54	MET	0	-0.009	-0.004	11.813	-1.984	-1.984	0.000	0.000	0.000	0.000
52	A	55	ASN	0	0.011	0.012	10.363	1.271	1.271	0.000	0.000	0.000	0.000
53	A	56	ALA	0	0.002	0.000	10.824	-1.248	-1.248	0.000	0.000	0.000	0.000
54	A	57	GLN	0	-0.036	-0.038	12.626	-1.499	-1.499	0.000	0.000	0.000	0.000
55	A	58	GLY	0	0.021	0.030	15.335	-1.279	-1.279	0.000	0.000	0.000	0.000
56	A	59	ASN	0	-0.062	-0.037	15.847	-1.763	-1.763	0.000	0.000	0.000	0.000
57	A	60	ASP	-1	-0.728	-0.850	14.947	19.635	19.635	0.000	0.000	0.000	0.000
58	A	61	VAL	0	-0.022	-0.019	11.894	-0.373	-0.373	0.000	0.000	0.000	0.000
59	A	62	TYR	0	-0.008	-0.011	14.797	0.187	0.187	0.000	0.000	0.000	0.000
60	A	63	ILE	0	-0.025	-0.013	14.953	0.588	0.588	0.000	0.000	0.000	0.000
61	A	64	ARG	1	0.855	0.925	17.686	-13.553	-13.553	0.000	0.000	0.000	0.000
62	A	65	PRO	0	0.020	0.006	20.852	0.395	0.395	0.000	0.000	0.000	0.000
63	A	66	ALA	0	0.000	0.013	22.828	-0.318	-0.318	0.000	0.000	0.000	0.000
64	A	67	GLU	-1	-0.816	-0.895	24.495	10.526	10.526	0.000	0.000	0.000	0.000
65	A	68	GLN	0	0.000	-0.017	28.230	-0.250	-0.250	0.000	0.000	0.000	0.000
66	A	69	GLU	-1	-0.811	-0.882	24.160	12.615	12.615	0.000	0.000	0.000	0.000
67	A	70	ARG	1	0.807	0.884	27.191	-10.391	-10.391	0.000	0.000	0.000	0.000
68	A	71	HIS	0	0.089	0.049	25.530	-0.117	-0.117	0.000	0.000	0.000	0.000
69	A	72	GLY	0	-0.008	-0.009	27.491	-0.408	-0.408	0.000	0.000	0.000	0.000
70	A	73	LEU	0	-0.065	-0.031	21.539	-0.088	-0.088	0.000	0.000	0.000	0.000
71	A	74	VAL	0	0.022	0.003	26.158	-0.118	-0.118	0.000	0.000	0.000	0.000
72	A	75	LEU	0	-0.037	0.000	22.177	0.336	0.336	0.000	0.000	0.000	0.000
73	A	76	VAL	0	0.034	0.013	24.823	-0.504	-0.504	0.000	0.000	0.000	0.000
74	A	77	ASP	-1	-0.808	-0.901	23.467	14.317	14.317	0.000	0.000	0.000	0.000
75	A	78	ASP	-1	-0.927	-0.947	24.558	11.311	11.311	0.000	0.000	0.000	0.000
76	A	79	LEU	0	0.047	0.032	24.905	-0.349	-0.349	0.000	0.000	0.000	0.000
77	A	80	SER	0	-0.023	-0.052	24.836	0.631	0.631	0.000	0.000	0.000	0.000
78	A	81	GLU	-1	-0.829	-0.920	23.938	13.679	13.679	0.000	0.000	0.000	0.000
79	A	82	PHE	0	-0.023	0.005	25.825	-0.028	-0.028	0.000	0.000	0.000	0.000
80	A	83	ASP	-1	-0.710	-0.818	28.567	10.578	10.578	0.000	0.000	0.000	0.000
81	A	84	LEU	0	-0.064	-0.031	22.803	0.076	0.076	0.000	0.000	0.000	0.000
82	A	85	ASP	-1	-0.892	-0.945	27.108	11.745	11.745	0.000	0.000	0.000	0.000
83	A	86	ASP	-1	-0.840	-0.916	29.380	9.216	9.216	0.000	0.000	0.000	0.000
84	A	87	MET	0	-0.042	-0.016	27.156	-0.028	-0.028	0.000	0.000	0.000	0.000
85	A	88	LYS	1	0.704	0.839	24.114	-12.695	-12.695	0.000	0.000	0.000	0.000
86	A	89	ALA	0	-0.019	-0.001	29.932	-0.188	-0.188	0.000	0.000	0.000	0.000
87	A	90	GLU	-1	-0.864	-0.889	33.509	8.479	8.479	0.000	0.000	0.000	0.000
88	A	91	GLY	0	-0.034	-0.011	32.243	-0.144	-0.144	0.000	0.000	0.000	0.000
89	A	92	ARG	1	0.779	0.859	30.508	-8.959	-8.959	0.000	0.000	0.000	0.000
90	A	93	GLU	-1	-0.720	-0.833	27.017	10.849	10.849	0.000	0.000	0.000	0.000
91	A	94	PRO	0	-0.015	-0.002	23.085	0.126	0.126	0.000	0.000	0.000	0.000
92	A	95	ALA	0	-0.031	0.006	22.157	0.144	0.144	0.000	0.000	0.000	0.000
93	A	96	LEU	0	-0.055	-0.048	16.851	0.927	0.927	0.000	0.000	0.000	0.000
94	A	97	VAL	0	0.034	0.031	18.603	-0.556	-0.556	0.000	0.000	0.000	0.000
95	A	98	VAL	0	-0.048	-0.035	14.727	1.380	1.380	0.000	0.000	0.000	0.000
96	A	99	GLU	-1	-0.828	-0.908	15.826	17.068	17.068	0.000	0.000	0.000	0.000
97	A	100	THR	0	0.009	-0.015	15.632	1.403	1.403	0.000	0.000	0.000	0.000
98	A	101	SER	0	-0.012	-0.034	16.983	0.937	0.937	0.000	0.000	0.000	0.000
99	A	102	PRO	0	-0.029	-0.011	17.800	-0.197	-0.197	0.000	0.000	0.000	0.000
100	A	103	LYS	1	0.917	0.960	19.433	-14.159	-14.159	0.000	0.000	0.000	0.000
101	A	104	ASN	0	-0.004	0.014	20.771	-1.095	-1.095	0.000	0.000	0.000	0.000
102	A	105	TYR	0	-0.079	-0.070	19.357	1.521	1.521	0.000	0.000	0.000	0.000
103	A	106	GLN	0	0.041	0.042	19.669	0.190	0.190	0.000	0.000	0.000	0.000
104	A	107	ALA	0	-0.006	-0.018	20.789	0.770	0.770	0.000	0.000	0.000	0.000
105	A	108	TRP	0	0.037	0.018	19.185	-0.435	-0.435	0.000	0.000	0.000	0.000
106	A	109	VAL	0	0.064	0.021	23.096	0.196	0.196	0.000	0.000	0.000	0.000
107	A	110	LYS	1	0.829	0.910	24.531	-11.844	-11.844	0.000	0.000	0.000	0.000
108	A	111	VAL	0	0.023	0.024	26.749	-0.225	-0.225	0.000	0.000	0.000	0.000
109	A	112	ALA	0	0.018	-0.003	29.784	-0.361	-0.361	0.000	0.000	0.000	0.000
110	A	113	ASP	-1	-0.863	-0.924	27.629	11.315	11.315	0.000	0.000	0.000	0.000
111	A	114	ALA	0	0.029	0.011	28.382	0.294	0.294	0.000	0.000	0.000	0.000
112	A	115	ALA	0	0.013	0.011	31.047	-0.322	-0.322	0.000	0.000	0.000	0.000
113	A	116	GLY	0	0.016	0.014	32.556	0.176	0.176	0.000	0.000	0.000	0.000
114	A	117	GLY	0	0.046	0.014	32.699	0.101	0.101	0.000	0.000	0.000	0.000
115	A	118	GLU	-1	-0.887	-0.927	33.740	8.030	8.030	0.000	0.000	0.000	0.000
116	A	119	LEU	0	0.014	0.008	35.804	0.017	0.017	0.000	0.000	0.000	0.000
117	A	120	ARG	1	0.861	0.924	29.139	-10.746	-10.746	0.000	0.000	0.000	0.000
118	A	121	GLY	0	0.049	0.034	32.040	0.224	0.224	0.000	0.000	0.000	0.000
119	A	122	GLN	0	0.006	0.000	33.684	0.067	0.067	0.000	0.000	0.000	0.000
120	A	123	ILE	0	0.010	0.004	31.886	-0.055	-0.055	0.000	0.000	0.000	0.000
121	A	124	ALA	0	0.015	0.012	30.473	0.075	0.075	0.000	0.000	0.000	0.000
122	A	125	ARG	1	0.900	0.946	31.768	-8.664	-8.664	0.000	0.000	0.000	0.000
123	A	126	THR	0	-0.050	-0.024	34.867	-0.183	-0.183	0.000	0.000	0.000	0.000
124	A	127	LEU	0	-0.017	-0.025	29.518	0.014	0.014	0.000	0.000	0.000	0.000
125	A	128	ALA	0	-0.004	0.000	31.604	0.132	0.132	0.000	0.000	0.000	0.000
126	A	129	SER	0	-0.023	-0.015	32.503	-0.116	-0.116	0.000	0.000	0.000	0.000
127	A	130	GLU	-1	-0.844	-0.899	34.332	8.867	8.867	0.000	0.000	0.000	0.000
128	A	131	TYR	0	-0.072	-0.079	31.379	0.072	0.072	0.000	0.000	0.000	0.000
129	A	132	ASP	-1	-0.937	-0.955	32.068	9.086	9.086	0.000	0.000	0.000	0.000
130	A	133	ALA	0	0.012	0.019	28.952	0.182	0.182	0.000	0.000	0.000	0.000
131	A	134	ASP	-1	-0.865	-0.936	28.500	10.368	10.368	0.000	0.000	0.000	0.000
132	A	135	PRO	0	-0.032	-0.033	30.334	0.105	0.105	0.000	0.000	0.000	0.000
133	A	136	ALA	0	-0.077	-0.031	30.045	-0.121	-0.121	0.000	0.000	0.000	0.000
134	A	137	SER	0	-0.028	-0.046	25.622	-0.021	-0.021	0.000	0.000	0.000	0.000
135	A	138	ALA	0	-0.015	0.012	28.092	0.244	0.244	0.000	0.000	0.000	0.000
136	A	139	ASP	-1	-0.849	-0.941	29.347	10.494	10.494	0.000	0.000	0.000	0.000
137	A	140	SER	0	-0.061	-0.060	28.998	0.336	0.336	0.000	0.000	0.000	0.000
138	A	141	ARG	1	0.695	0.842	26.062	-11.338	-11.338	0.000	0.000	0.000	0.000
139	A	142	HIS	0	0.062	0.067	24.603	0.218	0.218	0.000	0.000	0.000	0.000
140	A	143	TYR	0	-0.087	-0.069	19.975	0.661	0.661	0.000	0.000	0.000	0.000
141	A	144	GLY	0	0.064	0.045	19.998	-0.356	-0.356	0.000	0.000	0.000	0.000
142	A	145	ARG	1	0.787	0.865	15.653	-17.661	-17.661	0.000	0.000	0.000	0.000
143	A	146	LEU	0	-0.025	0.003	11.083	-0.125	-0.125	0.000	0.000	0.000	0.000
144	A	147	ALA	0	0.015	-0.003	11.067	1.096	1.096	0.000	0.000	0.000	0.000
145	A	148	GLY	0	-0.035	-0.023	7.107	1.868	1.868	0.000	0.000	0.000	0.000
146	A	149	PHE	0	-0.003	-0.011	6.523	7.828	7.828	0.000	0.000	0.000	0.000
147	A	150	THR	0	-0.019	-0.007	9.241	-2.132	-2.132	0.000	0.000	0.000	0.000
148	A	151	ASN	0	0.007	-0.013	11.746	-1.171	-1.171	0.000	0.000	0.000	0.000
149	A	152	ARG	1	0.822	0.898	13.929	-21.373	-21.373	0.000	0.000	0.000	0.000
150	A	153	LYS	1	0.830	0.941	17.819	-15.038	-15.038	0.000	0.000	0.000	0.000
151	A	154	ASP	-1	-0.778	-0.824	19.033	14.427	14.427	0.000	0.000	0.000	0.000
152	A	155	LYS	1	0.888	0.926	19.827	-11.258	-11.258	0.000	0.000	0.000	0.000
153	A	163	GLN	0	-0.079	-0.056	14.529	-0.882	-0.882	0.000	0.000	0.000	0.000
154	A	164	PRO	0	0.021	0.024	14.012	1.575	1.575	0.000	0.000	0.000	0.000
155	A	165	TRP	0	-0.016	-0.012	7.080	2.289	2.289	0.000	0.000	0.000	0.000
156	A	166	VAL	0	0.034	0.034	11.513	-1.364	-1.364	0.000	0.000	0.000	0.000
157	A	167	LEU	0	-0.046	-0.016	10.629	3.674	3.674	0.000	0.000	0.000	0.000
158	A	168	LEU	0	-0.013	-0.007	12.296	-1.283	-1.283	0.000	0.000	0.000	0.000
159	A	169	ARG	1	0.885	0.941	13.778	-14.074	-14.074	0.000	0.000	0.000	0.000
160	A	170	GLU	-1	-0.820	-0.904	16.731	13.643	13.643	0.000	0.000	0.000	0.000
161	A	171	SER	0	-0.027	-0.027	14.917	0.723	0.723	0.000	0.000	0.000	0.000
162	A	172	LYS	1	0.906	0.945	17.029	-13.106	-13.106	0.000	0.000	0.000	0.000
163	A	173	GLY	0	0.016	0.013	19.855	-0.296	-0.296	0.000	0.000	0.000	0.000
164	A	174	LYS	1	0.699	0.859	21.224	-11.218	-11.218	0.000	0.000	0.000	0.000
165	A	175	THR	0	0.005	0.003	24.686	0.267	0.267	0.000	0.000	0.000	0.000
166	A	176	ALA	0	0.022	0.021	27.822	-0.174	-0.174	0.000	0.000	0.000	0.000
167	A	177	THR	0	-0.034	-0.062	29.469	-0.266	-0.266	0.000	0.000	0.000	0.000
168	A	178	ALA	0	-0.002	0.005	32.635	-0.316	-0.316	0.000	0.000	0.000	0.000
169	A	179	GLY	0	-0.017	-0.004	32.313	-0.113	-0.113	0.000	0.000	0.000	0.000
170	A	180	PRO	0	0.020	-0.007	33.177	-0.137	-0.137	0.000	0.000	0.000	0.000
171	A	181	ALA	0	0.032	0.022	36.059	-0.175	-0.175	0.000	0.000	0.000	0.000
172	A	182	LEU	0	0.060	0.029	33.468	-0.177	-0.177	0.000	0.000	0.000	0.000
173	A	183	VAL	0	-0.028	-0.014	34.622	-0.091	-0.091	0.000	0.000	0.000	0.000
174	A	184	GLN	0	-0.044	-0.026	37.347	-0.059	-0.059	0.000	0.000	0.000	0.000
175	A	185	GLN	0	0.002	0.006	40.048	-0.052	-0.052	0.000	0.000	0.000	0.000
176	A	186	ALA	0	0.021	0.009	37.848	-0.146	-0.146	0.000	0.000	0.000	0.000
177	A	187	GLY	0	0.016	0.001	39.905	-0.091	-0.091	0.000	0.000	0.000	0.000
178	A	188	GLN	0	-0.065	-0.040	41.984	-0.260	-0.260	0.000	0.000	0.000	0.000
179	A	189	GLN	0	0.009	0.007	40.762	-0.026	-0.026	0.000	0.000	0.000	0.000
180	A	190	ILE	0	0.006	0.009	39.191	-0.103	-0.103	0.000	0.000	0.000	0.000
181	A	191	GLU	-1	-0.825	-0.882	43.786	6.443	6.443	0.000	0.000	0.000	0.000
182	A	192	GLN	0	0.019	0.012	47.024	-0.265	-0.265	0.000	0.000	0.000	0.000
183	A	193	ALA	0	0.001	-0.004	45.782	-0.134	-0.134	0.000	0.000	0.000	0.000
184	A	194	GLN	0	-0.028	-0.013	46.544	-0.156	-0.156	0.000	0.000	0.000	0.000
185	A	195	ARG	1	0.793	0.868	48.622	-6.377	-6.377	0.000	0.000	0.000	0.000
186	A	196	GLN	0	-0.085	-0.034	51.003	-0.217	-0.217	0.000	0.000	0.000	0.000
187	A	197	GLN	0	-0.066	-0.036	51.990	0.126	0.126	0.000	0.000	0.000	0.000
188	A	198	GLU	-1	-0.946	-0.950	53.154	5.610	5.610	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:ASP)