FMO DATABASE

FMODB ID: 8N9LY

Calculation Name: 3B77-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3B77

Chain ID: A

ChEMBL ID:

UniProt ID: B1YJX4

Base Structure: X-ray

Registration Date: 2023-09-27

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	190
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1998627.118457
FMO2-HF: Nuclear repulsion	1921928.730958
FMO2-HF: Total energy	-76698.387499
FMO2-MP2: Total energy	-76924.825934

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:14:ASP)

Summations of interaction energy for fragment #1(A:14: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.
-36.964	-31.36	34.732	-20.853	-19.481	0.193

Interaction energy analysis for fragmet #1(A:14:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.771 / q_NPA : -0.870

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	16	GLY	0	0.027	0.007	3.821	10.533	12.526	0.008	-0.908	-1.093	0.005
4	A	17	GLN	0	-0.118	-0.079	5.867	-2.761	-2.761	0.000	0.000	0.000	0.000
5	A	18	VAL	0	-0.020	-0.014	9.216	0.022	0.022	0.000	0.000	0.000	0.000
6	A	19	ILE	0	-0.036	-0.014	10.922	-0.185	-0.185	0.000	0.000	0.000	0.000
7	A	20	HIS	0	0.016	0.001	14.038	-0.506	-0.506	0.000	0.000	0.000	0.000
8	A	21	PRO	0	0.040	-0.003	17.764	0.137	0.137	0.000	0.000	0.000	0.000
9	A	22	ASP	-1	-0.904	-0.944	20.467	12.923	12.923	0.000	0.000	0.000	0.000
10	A	23	ASP	-1	-0.913	-0.954	16.950	16.427	16.427	0.000	0.000	0.000	0.000
11	A	24	PHE	0	-0.045	-0.025	16.942	0.775	0.775	0.000	0.000	0.000	0.000
12	A	25	ASP	-1	-0.798	-0.884	18.634	14.783	14.783	0.000	0.000	0.000	0.000
13	A	26	LYS	1	0.730	0.851	17.681	-15.237	-15.237	0.000	0.000	0.000	0.000
14	A	27	ALA	0	-0.058	-0.018	14.539	1.437	1.437	0.000	0.000	0.000	0.000
15	A	28	ALA	0	0.023	0.018	13.259	-0.929	-0.929	0.000	0.000	0.000	0.000
16	A	29	ALA	0	-0.013	-0.032	13.329	-0.651	-0.651	0.000	0.000	0.000	0.000
17	A	30	ASP	-1	-0.857	-0.949	15.240	13.712	13.712	0.000	0.000	0.000	0.000
18	A	31	ASP	-1	-0.914	-0.949	18.654	14.869	14.869	0.000	0.000	0.000	0.000
19	A	32	TYR	0	-0.084	-0.042	16.828	-0.685	-0.685	0.000	0.000	0.000	0.000
20	A	33	VAL	0	-0.044	-0.008	19.130	-0.055	-0.055	0.000	0.000	0.000	0.000
21	A	34	LEU	0	-0.021	-0.009	21.461	-0.251	-0.251	0.000	0.000	0.000	0.000
22	A	35	HIS	0	-0.001	-0.005	22.462	-0.862	-0.862	0.000	0.000	0.000	0.000
23	A	36	GLU	-1	-0.966	-0.983	26.811	10.714	10.714	0.000	0.000	0.000	0.000
24	A	37	ASP	-1	-0.962	-0.980	28.148	9.814	9.814	0.000	0.000	0.000	0.000
25	A	38	GLY	0	-0.047	-0.022	29.317	-0.140	-0.140	0.000	0.000	0.000	0.000
26	A	39	GLU	-1	-0.786	-0.823	22.345	13.398	13.398	0.000	0.000	0.000	0.000
27	A	40	LYS	1	0.935	0.960	23.502	-12.371	-12.371	0.000	0.000	0.000	0.000
28	A	41	ILE	0	0.014	0.008	17.235	0.078	0.078	0.000	0.000	0.000	0.000
29	A	42	TYR	0	-0.105	-0.097	19.427	-0.603	-0.603	0.000	0.000	0.000	0.000
30	A	43	PHE	0	-0.001	-0.007	12.883	-0.050	-0.050	0.000	0.000	0.000	0.000
31	A	44	LEU	0	0.005	0.017	12.455	0.026	0.026	0.000	0.000	0.000	0.000
32	A	45	ILE	0	0.001	0.011	7.538	0.064	0.064	0.000	0.000	0.000	0.000
33	A	46	LYS	1	0.842	0.919	7.621	-27.396	-27.396	0.000	0.000	0.000	0.000
34	A	47	SER	0	0.057	0.029	2.253	-3.721	-1.179	1.545	-1.831	-2.256	0.011
35	A	48	LYS	1	0.780	0.878	1.779	-173.208	-177.987	31.967	-15.228	-11.960	0.195
36	A	49	THR	0	-0.042	-0.043	2.771	-11.603	-8.942	0.866	-1.235	-2.292	0.001
37	A	50	ASP	-1	-0.769	-0.836	4.165	30.307	30.565	-0.001	-0.026	-0.231	0.000
38	A	51	GLU	-1	-0.773	-0.886	5.794	27.530	27.530	0.000	0.000	0.000	0.000
39	A	52	TYR	0	-0.022	-0.029	4.908	-2.727	-2.644	-0.001	-0.005	-0.077	0.000
40	A	53	CYS	0	0.004	0.006	10.642	-0.307	-0.307	0.000	0.000	0.000	0.000
41	A	54	PHE	0	0.037	0.024	11.796	-0.688	-0.688	0.000	0.000	0.000	0.000
42	A	55	THR	0	0.063	0.007	16.612	-0.272	-0.272	0.000	0.000	0.000	0.000
43	A	56	ASN	0	0.024	0.013	20.334	0.376	0.376	0.000	0.000	0.000	0.000
44	A	57	LEU	0	-0.005	0.003	22.832	-0.418	-0.418	0.000	0.000	0.000	0.000
45	A	58	ALA	0	-0.011	-0.014	19.857	-0.287	-0.287	0.000	0.000	0.000	0.000
46	A	59	LEU	0	-0.022	0.029	12.348	0.272	0.272	0.000	0.000	0.000	0.000
47	A	60	VAL	0	0.006	-0.005	15.412	-0.483	-0.483	0.000	0.000	0.000	0.000
48	A	61	HIS	0	-0.021	-0.008	7.680	-1.513	-1.513	0.000	0.000	0.000	0.000
49	A	62	LEU	0	-0.005	0.006	10.606	-1.110	-1.110	0.000	0.000	0.000	0.000
50	A	63	ASP	-1	-0.836	-0.930	8.772	28.357	28.357	0.000	0.000	0.000	0.000
51	A	64	GLY	0	0.122	0.050	6.497	-1.438	-1.438	0.000	0.000	0.000	0.000
52	A	65	GLU	-1	-0.894	-0.922	6.896	24.073	24.073	0.000	0.000	0.000	0.000
53	A	66	SER	0	-0.109	-0.075	8.261	-2.943	-2.943	0.000	0.000	0.000	0.000
54	A	67	ALA	0	0.029	0.021	6.821	2.105	2.105	0.000	0.000	0.000	0.000
55	A	68	VAL	0	0.001	-0.009	7.877	2.016	2.016	0.000	0.000	0.000	0.000
56	A	69	SER	0	-0.005	-0.012	10.908	-3.068	-3.068	0.000	0.000	0.000	0.000
57	A	70	SER	0	-0.008	0.003	10.749	-1.565	-1.565	0.000	0.000	0.000	0.000
58	A	71	LYS	1	0.848	0.920	11.828	-20.270	-20.270	0.000	0.000	0.000	0.000
59	A	72	ARG	1	0.873	0.945	7.243	-33.492	-33.492	0.000	0.000	0.000	0.000
60	A	73	VAL	0	-0.030	-0.001	12.029	-1.788	-1.788	0.000	0.000	0.000	0.000
61	A	74	LEU	0	-0.018	0.009	13.184	0.831	0.831	0.000	0.000	0.000	0.000
62	A	75	TYR	0	-0.025	-0.015	12.816	-1.605	-1.605	0.000	0.000	0.000	0.000
63	A	76	ARG	1	0.800	0.839	16.175	-13.209	-13.209	0.000	0.000	0.000	0.000
64	A	77	TYR	0	-0.022	-0.011	14.216	-0.306	-0.306	0.000	0.000	0.000	0.000
65	A	78	PRO	0	0.031	0.003	19.211	0.043	0.043	0.000	0.000	0.000	0.000
66	A	79	TYR	0	0.047	0.011	18.435	-0.055	-0.055	0.000	0.000	0.000	0.000
67	A	80	ALA	0	-0.056	-0.030	22.693	-0.177	-0.177	0.000	0.000	0.000	0.000
68	A	81	HIS	0	-0.044	-0.014	24.536	-0.347	-0.347	0.000	0.000	0.000	0.000
69	A	82	TYR	0	-0.048	-0.021	19.845	0.076	0.076	0.000	0.000	0.000	0.000
70	A	83	PRO	0	0.003	-0.004	20.798	0.394	0.394	0.000	0.000	0.000	0.000
71	A	84	ILE	0	0.028	0.025	17.678	0.343	0.343	0.000	0.000	0.000	0.000
72	A	85	ARG	1	0.845	0.904	18.885	-12.394	-12.394	0.000	0.000	0.000	0.000
73	A	86	HIS	0	-0.002	-0.015	18.091	0.524	0.524	0.000	0.000	0.000	0.000
74	A	87	VAL	0	0.001	0.019	16.530	0.587	0.587	0.000	0.000	0.000	0.000
75	A	88	MET	0	-0.046	-0.024	15.135	-0.776	-0.776	0.000	0.000	0.000	0.000
76	A	89	PHE	0	0.008	-0.016	12.710	0.635	0.635	0.000	0.000	0.000	0.000
77	A	90	GLU	-1	-0.848	-0.898	12.138	16.437	16.437	0.000	0.000	0.000	0.000
78	A	91	THR	0	-0.018	-0.011	12.376	0.850	0.850	0.000	0.000	0.000	0.000
79	A	92	ALA	0	0.025	0.013	13.024	-0.104	-0.104	0.000	0.000	0.000	0.000
80	A	93	GLY	0	0.031	0.027	13.981	-1.261	-1.261	0.000	0.000	0.000	0.000
81	A	94	THR	0	-0.065	-0.054	16.598	0.585	0.585	0.000	0.000	0.000	0.000
82	A	95	VAL	0	-0.038	-0.026	14.864	0.240	0.240	0.000	0.000	0.000	0.000
83	A	96	ASP	-1	-0.822	-0.888	11.527	20.301	20.301	0.000	0.000	0.000	0.000
84	A	97	LEU	0	0.001	-0.009	8.946	-1.290	-1.290	0.000	0.000	0.000	0.000
85	A	98	ASP	-1	-0.867	-0.945	6.901	31.603	31.603	0.000	0.000	0.000	0.000
86	A	99	VAL	0	-0.068	-0.028	9.412	-2.429	-2.429	0.000	0.000	0.000	0.000
87	A	100	GLU	-1	-0.743	-0.825	6.844	23.575	23.575	0.000	0.000	0.000	0.000
88	A	101	ILE	0	-0.058	-0.027	8.990	-2.008	-2.008	0.000	0.000	0.000	0.000
89	A	102	LYS	1	0.807	0.874	9.810	-17.861	-17.861	0.000	0.000	0.000	0.000
90	A	103	PHE	0	-0.025	-0.014	11.452	-0.909	-0.909	0.000	0.000	0.000	0.000
91	A	104	GLU	-1	-0.859	-0.913	13.798	13.962	13.962	0.000	0.000	0.000	0.000
92	A	105	ILE	0	0.025	0.006	14.896	-0.475	-0.475	0.000	0.000	0.000	0.000
93	A	106	GLY	0	0.052	0.019	17.420	0.160	0.160	0.000	0.000	0.000	0.000
94	A	107	GLY	0	-0.093	-0.047	18.651	-0.692	-0.692	0.000	0.000	0.000	0.000
95	A	108	LYS	1	0.826	0.952	11.294	-20.329	-20.329	0.000	0.000	0.000	0.000
96	A	109	HIS	0	-0.018	-0.025	12.733	0.359	0.359	0.000	0.000	0.000	0.000
97	A	110	TYR	0	-0.041	-0.046	8.941	0.417	0.417	0.000	0.000	0.000	0.000
98	A	111	SER	0	-0.051	-0.049	6.883	-0.674	-0.674	0.000	0.000	0.000	0.000
99	A	112	ILE	0	0.002	0.000	5.104	1.284	1.284	0.000	0.000	0.000	0.000
100	A	113	ASP	-1	-0.825	-0.901	2.683	25.829	28.759	0.349	-1.611	-1.667	-0.019
101	A	114	VAL	0	-0.042	-0.030	5.213	3.292	3.208	-0.001	-0.009	0.095	0.000
102	A	115	ASP	-1	-0.708	-0.828	8.095	22.905	22.905	0.000	0.000	0.000	0.000
103	A	116	LYS	1	0.828	0.907	10.188	-21.748	-21.748	0.000	0.000	0.000	0.000
104	A	117	LYS	1	0.761	0.868	12.976	-25.189	-25.189	0.000	0.000	0.000	0.000
105	A	118	GLN	0	-0.012	0.000	12.255	0.712	0.712	0.000	0.000	0.000	0.000
106	A	119	LEU	0	0.023	0.024	14.627	-0.250	-0.250	0.000	0.000	0.000	0.000
107	A	120	GLU	-1	-0.861	-0.934	15.496	12.983	12.983	0.000	0.000	0.000	0.000
108	A	121	HIS	0	0.053	0.033	15.811	0.049	0.049	0.000	0.000	0.000	0.000
109	A	122	VAL	0	0.027	0.012	11.801	-0.440	-0.440	0.000	0.000	0.000	0.000
110	A	123	LYS	1	0.747	0.855	14.903	-14.109	-14.109	0.000	0.000	0.000	0.000
111	A	124	ASP	-1	-0.764	-0.873	17.949	12.525	12.525	0.000	0.000	0.000	0.000
112	A	125	LEU	0	0.005	0.014	12.933	-0.568	-0.568	0.000	0.000	0.000	0.000
113	A	126	TYR	0	-0.004	-0.002	16.153	-0.577	-0.577	0.000	0.000	0.000	0.000
114	A	127	LYS	1	0.823	0.906	17.543	-12.724	-12.724	0.000	0.000	0.000	0.000
115	A	128	ALA	0	0.001	0.010	19.616	-0.512	-0.512	0.000	0.000	0.000	0.000
116	A	129	LEU	0	0.022	0.008	14.580	-0.473	-0.473	0.000	0.000	0.000	0.000
117	A	130	LEU	0	-0.013	0.004	19.176	-0.397	-0.397	0.000	0.000	0.000	0.000
118	A	131	ALA	0	0.012	0.001	21.413	-0.459	-0.459	0.000	0.000	0.000	0.000
119	A	132	ILE	0	-0.018	-0.004	20.781	-0.481	-0.481	0.000	0.000	0.000	0.000
120	A	133	ALA	0	0.012	0.010	21.217	-0.378	-0.378	0.000	0.000	0.000	0.000
121	A	134	GLU	-1	-0.983	-0.982	23.277	9.470	9.470	0.000	0.000	0.000	0.000
122	A	135	LYS	1	0.873	0.919	26.583	-9.208	-9.208	0.000	0.000	0.000	0.000
123	A	136	GLN	0	0.013	0.000	23.505	-0.042	-0.042	0.000	0.000	0.000	0.000
124	A	137	TYR	0	-0.011	-0.004	27.184	-0.386	-0.386	0.000	0.000	0.000	0.000
125	A	138	GLU	-1	-0.878	-0.929	28.705	8.244	8.244	0.000	0.000	0.000	0.000
126	A	139	GLY	0	0.023	0.011	30.978	-0.296	-0.296	0.000	0.000	0.000	0.000
127	A	140	GLN	0	-0.023	-0.024	29.426	-0.309	-0.309	0.000	0.000	0.000	0.000
128	A	141	LYS	1	0.824	0.895	32.391	-8.578	-8.578	0.000	0.000	0.000	0.000
129	A	142	MET	0	-0.012	-0.001	35.113	-0.349	-0.349	0.000	0.000	0.000	0.000
130	A	143	LEU	0	0.007	0.009	33.015	-0.263	-0.263	0.000	0.000	0.000	0.000
131	A	144	GLU	-1	-0.818	-0.872	34.667	7.919	7.919	0.000	0.000	0.000	0.000
132	A	145	PHE	0	0.009	0.012	38.432	-0.226	-0.226	0.000	0.000	0.000	0.000
133	A	146	ALA	0	0.026	0.032	39.956	-0.218	-0.218	0.000	0.000	0.000	0.000
134	A	147	ASN	0	0.015	-0.006	38.552	-0.267	-0.267	0.000	0.000	0.000	0.000
135	A	148	SER	0	-0.040	-0.024	42.134	-0.179	-0.179	0.000	0.000	0.000	0.000
136	A	149	SER	0	-0.033	-0.032	44.388	-0.189	-0.189	0.000	0.000	0.000	0.000
137	A	150	LEU	0	0.005	0.035	45.239	-0.162	-0.162	0.000	0.000	0.000	0.000
138	A	151	ASN	0	-0.004	-0.018	44.894	-0.212	-0.212	0.000	0.000	0.000	0.000
139	A	152	HIS	0	0.016	0.016	47.265	-0.200	-0.200	0.000	0.000	0.000	0.000
140	A	153	SER	0	-0.009	-0.017	49.933	-0.153	-0.153	0.000	0.000	0.000	0.000
141	A	154	VAL	0	-0.021	-0.018	50.193	-0.125	-0.125	0.000	0.000	0.000	0.000
142	A	155	THR	0	-0.067	-0.040	51.832	-0.109	-0.109	0.000	0.000	0.000	0.000
143	A	156	ILE	0	-0.054	-0.029	53.805	-0.113	-0.113	0.000	0.000	0.000	0.000
144	A	157	LEU	0	-0.032	-0.007	54.611	-0.111	-0.111	0.000	0.000	0.000	0.000
145	A	158	GLY	0	0.019	0.024	57.649	-0.032	-0.032	0.000	0.000	0.000	0.000
146	A	159	GLY	0	-0.040	-0.028	58.897	-0.060	-0.060	0.000	0.000	0.000	0.000
147	A	160	LEU	0	-0.003	0.009	60.051	-0.092	-0.092	0.000	0.000	0.000	0.000
148	A	161	ARG	1	0.956	0.979	63.741	-4.460	-4.460	0.000	0.000	0.000	0.000
149	A	162	GLN	0	0.004	-0.005	66.195	0.008	0.008	0.000	0.000	0.000	0.000
150	A	163	GLY	0	-0.059	-0.041	67.723	0.022	0.022	0.000	0.000	0.000	0.000
151	A	164	ASP	-1	-0.893	-0.945	68.588	4.482	4.482	0.000	0.000	0.000	0.000
152	A	165	MET	0	-0.003	0.020	63.070	0.043	0.043	0.000	0.000	0.000	0.000
153	A	166	ASN	0	0.033	0.009	64.767	-0.018	-0.018	0.000	0.000	0.000	0.000
154	A	167	VAL	0	0.052	0.026	62.798	0.084	0.084	0.000	0.000	0.000	0.000
155	A	168	PRO	0	0.006	0.002	61.582	0.084	0.084	0.000	0.000	0.000	0.000
156	A	169	GLN	0	-0.017	0.004	58.494	0.063	0.063	0.000	0.000	0.000	0.000
157	A	170	THR	0	0.023	-0.009	58.959	0.072	0.072	0.000	0.000	0.000	0.000
158	A	171	PHE	0	-0.018	-0.006	55.631	0.082	0.082	0.000	0.000	0.000	0.000
159	A	172	LYS	1	0.858	0.927	55.537	-5.233	-5.233	0.000	0.000	0.000	0.000
160	A	173	ASP	-1	-0.780	-0.891	54.130	5.480	5.480	0.000	0.000	0.000	0.000
161	A	174	LEU	0	0.003	0.005	53.368	0.097	0.097	0.000	0.000	0.000	0.000
162	A	175	SER	0	-0.040	-0.034	51.417	0.119	0.119	0.000	0.000	0.000	0.000
163	A	176	GLN	0	-0.085	-0.048	47.738	0.079	0.079	0.000	0.000	0.000	0.000
164	A	177	GLU	-1	-0.906	-0.956	48.579	6.034	6.034	0.000	0.000	0.000	0.000
165	A	178	SER	0	-0.056	-0.023	47.982	0.174	0.174	0.000	0.000	0.000	0.000
166	A	179	PHE	0	-0.006	-0.005	42.791	0.182	0.182	0.000	0.000	0.000	0.000
167	A	180	ASP	-1	-0.784	-0.901	43.904	6.708	6.708	0.000	0.000	0.000	0.000
168	A	181	TRP	0	-0.041	-0.015	43.634	0.148	0.148	0.000	0.000	0.000	0.000
169	A	182	LEU	0	-0.016	-0.014	41.405	0.179	0.179	0.000	0.000	0.000	0.000
170	A	183	GLN	0	-0.035	-0.005	39.698	0.344	0.344	0.000	0.000	0.000	0.000
171	A	184	GLY	0	0.029	0.014	38.750	0.213	0.213	0.000	0.000	0.000	0.000
172	A	185	HIS	0	0.002	-0.006	38.584	0.350	0.350	0.000	0.000	0.000	0.000
173	A	186	TYR	0	-0.015	0.004	31.328	0.237	0.237	0.000	0.000	0.000	0.000
174	A	187	TYR	0	-0.011	-0.023	34.217	0.389	0.389	0.000	0.000	0.000	0.000
175	A	188	LYS	1	0.867	0.963	33.887	-7.304	-7.304	0.000	0.000	0.000	0.000
176	A	189	TRP	0	-0.010	-0.030	33.412	0.152	0.152	0.000	0.000	0.000	0.000
177	A	190	ASN	0	-0.034	-0.008	30.090	0.379	0.379	0.000	0.000	0.000	0.000
178	A	191	GLN	0	-0.029	-0.011	28.615	-0.143	-0.143	0.000	0.000	0.000	0.000
179	A	192	LYS	1	0.920	0.938	27.500	-9.106	-9.106	0.000	0.000	0.000	0.000
180	A	193	ASP	-1	-0.800	-0.865	26.488	10.930	10.930	0.000	0.000	0.000	0.000
181	A	194	PHE	0	0.000	-0.011	23.901	-0.329	-0.329	0.000	0.000	0.000	0.000
182	A	195	GLY	0	0.074	0.022	24.448	0.356	0.356	0.000	0.000	0.000	0.000
183	A	196	SER	0	-0.007	0.003	25.306	0.306	0.306	0.000	0.000	0.000	0.000
184	A	197	PHE	0	-0.037	-0.024	24.334	-0.163	-0.163	0.000	0.000	0.000	0.000
185	A	198	TYR	0	0.042	0.001	17.916	0.327	0.327	0.000	0.000	0.000	0.000
186	A	199	GLU	-1	-0.882	-0.913	22.863	10.843	10.843	0.000	0.000	0.000	0.000
187	A	200	LYS	1	0.884	0.954	25.820	-9.932	-9.932	0.000	0.000	0.000	0.000
188	A	201	TYR	0	-0.047	-0.042	22.842	-0.516	-0.516	0.000	0.000	0.000	0.000
189	A	202	ILE	0	-0.001	0.006	19.299	0.144	0.144	0.000	0.000	0.000	0.000
190	A	203	ASN	0	-0.072	-0.013	22.480	-0.084	-0.084	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:14:ASP)