FMO DATABASE

FMODB ID: YZY82

Calculation Name: 3Q0X-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3Q0X

Chain ID: A

ChEMBL ID:

UniProt ID: A9CQL4

Base Structure: X-ray

Registration Date: 2023-06-21

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	206
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2066826.929237
FMO2-HF: Nuclear repulsion	1984877.515542
FMO2-HF: Total energy	-81949.413695
FMO2-MP2: Total energy	-82191.330779

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:16:PHE)

Summations of interaction energy for fragment #1(A:16:PHE)

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.
-20.541	-8.959	16.911	-6.084	-22.406	-0.033

Interaction energy analysis for fragmet #1(A:16:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.011 / q_NPA : -0.012

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	18	LEU	0	0.034	0.008	2.420	-1.973	1.614	2.554	-1.638	-4.503	0.006
4	A	19	SER	0	-0.055	-0.017	4.921	-0.589	-0.314	0.000	-0.029	-0.246	0.000
5	A	20	THR	0	-0.038	-0.036	6.393	-0.042	-0.042	0.000	0.000	0.000	0.000
6	A	21	ALA	0	-0.050	-0.002	2.835	-1.079	-0.314	0.264	-0.276	-0.754	0.002
7	A	22	THR	0	0.011	0.006	4.151	0.038	0.202	0.000	-0.018	-0.146	0.000
8	A	23	THR	0	-0.035	-0.014	5.467	-0.165	-0.165	0.000	0.000	0.000	0.000
9	A	24	LEU	0	-0.026	-0.015	7.475	0.061	0.061	0.000	0.000	0.000	0.000
10	A	25	PHE	0	0.045	0.015	9.526	0.053	0.053	0.000	0.000	0.000	0.000
11	A	26	TRP	0	0.004	-0.022	10.224	-0.043	-0.043	0.000	0.000	0.000	0.000
12	A	27	ARG	1	0.946	0.988	12.630	0.141	0.141	0.000	0.000	0.000	0.000
13	A	28	PRO	0	0.028	0.018	15.825	-0.007	-0.007	0.000	0.000	0.000	0.000
14	A	29	VAL	0	-0.007	-0.001	16.900	0.004	0.004	0.000	0.000	0.000	0.000
15	A	30	PRO	0	0.074	0.046	19.651	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	31	VAL	0	-0.070	-0.041	18.705	0.000	0.000	0.000	0.000	0.000	0.000
17	A	32	HIS	0	0.004	0.008	22.147	0.004	0.004	0.000	0.000	0.000	0.000
18	A	33	VAL	0	-0.041	-0.022	21.964	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	34	LYS	1	0.907	0.940	23.954	0.071	0.071	0.000	0.000	0.000	0.000
20	A	35	GLN	0	0.044	0.024	23.275	-0.008	-0.008	0.000	0.000	0.000	0.000
21	A	36	GLN	0	-0.023	-0.017	26.351	0.006	0.006	0.000	0.000	0.000	0.000
22	A	37	ASP	-1	-0.922	-0.963	28.533	-0.054	-0.054	0.000	0.000	0.000	0.000
23	A	38	ARG	1	0.853	0.940	23.656	0.085	0.085	0.000	0.000	0.000	0.000
24	A	39	GLU	-1	-0.902	-0.943	30.582	-0.052	-0.052	0.000	0.000	0.000	0.000
25	A	40	ASP	-1	-0.882	-0.936	28.721	-0.068	-0.068	0.000	0.000	0.000	0.000
26	A	41	VAL	0	-0.019	-0.017	25.951	0.003	0.003	0.000	0.000	0.000	0.000
27	A	42	LEU	0	-0.048	-0.012	25.231	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	43	GLU	-1	-0.907	-0.962	22.547	-0.092	-0.092	0.000	0.000	0.000	0.000
29	A	44	GLU	-1	-0.901	-0.950	21.306	-0.093	-0.093	0.000	0.000	0.000	0.000
30	A	45	LEU	0	-0.030	-0.017	16.851	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	46	THR	0	-0.033	-0.015	12.871	0.002	0.002	0.000	0.000	0.000	0.000
32	A	47	PHE	0	0.017	0.015	12.317	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	48	ARG	1	0.818	0.889	7.308	0.299	0.299	0.000	0.000	0.000	0.000
34	A	49	ILE	0	-0.012	-0.002	7.508	0.027	0.027	0.000	0.000	0.000	0.000
35	A	50	LEU	0	0.016	0.008	2.497	-1.105	-0.171	0.392	-0.246	-1.080	-0.001
36	A	51	THR	0	0.002	-0.007	3.703	-0.290	0.566	0.027	-0.248	-0.636	-0.001
37	A	52	GLY	0	0.033	0.003	2.073	-0.695	-1.679	5.025	-1.951	-2.090	0.001
38	A	53	VAL	0	0.021	0.022	2.532	4.505	0.405	0.192	5.107	-1.198	-0.007
39	A	54	ALA	0	0.056	0.035	2.153	-5.302	-3.418	6.052	-4.094	-3.841	-0.036
40	A	55	LYS	1	0.874	0.937	3.177	-4.888	-3.970	0.091	-0.079	-0.929	0.006
41	A	56	GLN	0	0.024	-0.006	4.111	0.877	1.279	0.006	-0.066	-0.342	0.000
42	A	57	ASN	0	0.064	0.035	6.583	-0.623	-0.623	0.000	0.000	0.000	0.000
43	A	58	HIS	0	0.020	0.007	6.879	-0.274	-0.274	0.000	0.000	0.000	0.000
44	A	59	ASN	0	-0.040	-0.028	8.420	-0.280	-0.280	0.000	0.000	0.000	0.000
45	A	60	LEU	0	-0.022	0.010	6.695	-0.080	-0.080	0.000	0.000	0.000	0.000
46	A	61	ARG	1	0.952	0.985	5.210	0.571	0.571	0.000	0.000	0.000	0.000
47	A	62	ILE	0	-0.026	-0.014	2.429	-2.230	0.029	1.588	-0.904	-2.943	0.000
48	A	63	LEU	0	-0.002	0.003	3.639	-0.679	-0.150	0.024	-0.206	-0.347	-0.001
49	A	64	ARG	1	0.861	0.928	2.798	-1.394	0.987	0.621	-0.769	-2.232	0.003
50	A	65	ILE	0	0.002	0.001	5.220	-0.449	-0.377	-0.001	-0.005	-0.065	0.000
51	A	66	HIS	0	-0.019	-0.018	4.929	0.061	0.061	0.000	0.000	0.000	0.000
52	A	67	ILE	0	0.030	0.022	8.948	0.005	0.005	0.000	0.000	0.000	0.000
53	A	68	SER	0	0.006	-0.016	12.616	-0.018	-0.018	0.000	0.000	0.000	0.000
54	A	69	SER	0	0.050	0.022	14.343	0.010	0.010	0.000	0.000	0.000	0.000
55	A	70	ASP	-1	-0.925	-0.958	17.713	-0.134	-0.134	0.000	0.000	0.000	0.000
56	A	71	SER	0	-0.047	-0.024	19.277	0.009	0.009	0.000	0.000	0.000	0.000
57	A	72	ASP	-1	-0.838	-0.929	20.453	-0.106	-0.106	0.000	0.000	0.000	0.000
58	A	73	LEU	0	-0.021	-0.018	17.859	-0.011	-0.011	0.000	0.000	0.000	0.000
59	A	74	PHE	0	-0.027	-0.020	17.046	-0.013	-0.013	0.000	0.000	0.000	0.000
60	A	75	PHE	0	-0.034	0.018	16.031	-0.016	-0.016	0.000	0.000	0.000	0.000
61	A	76	LEU	0	0.003	-0.020	9.819	-0.016	-0.016	0.000	0.000	0.000	0.000
62	A	77	HIS	0	0.025	0.055	12.838	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	78	THR	0	-0.078	-0.030	7.912	-0.050	-0.050	0.000	0.000	0.000	0.000
64	A	79	LEU	0	0.056	0.040	8.849	-0.013	-0.013	0.000	0.000	0.000	0.000
65	A	80	GLU	-1	-0.907	-0.973	3.297	-4.235	-2.595	0.076	-0.662	-1.054	-0.005
66	A	81	VAL	0	0.044	0.045	7.290	-0.114	-0.114	0.000	0.000	0.000	0.000
67	A	82	SER	0	0.057	0.016	6.575	-0.009	-0.009	0.000	0.000	0.000	0.000
68	A	83	GLU	-1	-0.917	-0.992	7.655	-0.234	-0.234	0.000	0.000	0.000	0.000
69	A	84	GLU	-1	-1.006	-0.995	10.254	0.077	0.077	0.000	0.000	0.000	0.000
70	A	85	ASP	-1	-0.915	-0.964	10.214	-0.189	-0.189	0.000	0.000	0.000	0.000
71	A	86	PHE	0	0.000	0.002	12.116	0.017	0.017	0.000	0.000	0.000	0.000
72	A	87	GLN	0	-0.033	-0.025	13.566	0.009	0.009	0.000	0.000	0.000	0.000
73	A	88	SER	0	0.010	0.008	15.905	0.012	0.012	0.000	0.000	0.000	0.000
74	A	89	LEU	0	0.036	0.027	12.999	0.008	0.008	0.000	0.000	0.000	0.000
75	A	90	LYS	1	0.857	0.933	16.593	0.112	0.112	0.000	0.000	0.000	0.000
76	A	91	ASN	0	0.015	0.000	18.968	0.005	0.005	0.000	0.000	0.000	0.000
77	A	92	ASP	-1	-0.883	-0.925	19.472	-0.079	-0.079	0.000	0.000	0.000	0.000
78	A	93	GLN	0	-0.082	-0.073	19.541	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	94	GLY	0	0.024	0.031	22.475	0.004	0.004	0.000	0.000	0.000	0.000
80	A	95	ILE	0	-0.086	-0.038	17.649	0.001	0.001	0.000	0.000	0.000	0.000
81	A	96	LEU	0	0.035	0.009	21.175	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	97	VAL	0	-0.039	-0.017	17.307	0.002	0.002	0.000	0.000	0.000	0.000
83	A	98	ASP	-1	-0.815	-0.902	15.724	-0.157	-0.157	0.000	0.000	0.000	0.000
84	A	99	PHE	0	0.033	0.017	7.224	0.005	0.005	0.000	0.000	0.000	0.000
85	A	100	ALA	0	0.020	0.005	11.579	-0.022	-0.022	0.000	0.000	0.000	0.000
86	A	101	SER	0	-0.039	-0.040	12.640	-0.009	-0.009	0.000	0.000	0.000	0.000
87	A	102	PHE	0	-0.041	-0.011	11.808	0.009	0.009	0.000	0.000	0.000	0.000
88	A	103	PRO	0	0.032	0.013	9.869	0.018	0.018	0.000	0.000	0.000	0.000
89	A	104	GLY	0	0.052	0.027	12.001	0.009	0.009	0.000	0.000	0.000	0.000
90	A	105	LYS	1	0.928	0.973	15.204	0.120	0.120	0.000	0.000	0.000	0.000
91	A	106	ILE	0	0.006	-0.002	12.990	0.011	0.011	0.000	0.000	0.000	0.000
92	A	107	ILE	0	0.002	0.003	11.835	0.006	0.006	0.000	0.000	0.000	0.000
93	A	108	SER	0	0.011	0.015	15.673	0.013	0.013	0.000	0.000	0.000	0.000
94	A	109	LEU	0	-0.045	-0.020	18.802	0.009	0.009	0.000	0.000	0.000	0.000
95	A	110	LEU	0	0.032	0.006	14.305	0.006	0.006	0.000	0.000	0.000	0.000
96	A	111	GLU	-1	-0.944	-0.972	18.577	-0.122	-0.122	0.000	0.000	0.000	0.000
97	A	112	LYS	1	0.926	0.972	20.686	0.092	0.092	0.000	0.000	0.000	0.000
98	A	113	CYS	0	-0.057	-0.033	21.555	0.005	0.005	0.000	0.000	0.000	0.000
99	A	114	ILE	0	-0.041	-0.021	18.801	0.003	0.003	0.000	0.000	0.000	0.000
100	A	115	LEU	0	-0.041	-0.021	23.081	0.004	0.004	0.000	0.000	0.000	0.000
101	A	116	ALA	0	-0.013	0.026	26.162	0.005	0.005	0.000	0.000	0.000	0.000
102	A	117	GLN	0	-0.025	-0.007	28.297	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	118	PRO	0	-0.055	-0.052	31.696	0.001	0.001	0.000	0.000	0.000	0.000
104	A	119	GLY	0	-0.019	-0.015	34.036	0.000	0.000	0.000	0.000	0.000	0.000
105	A	120	ASP	-1	-0.865	-0.917	31.488	-0.058	-0.058	0.000	0.000	0.000	0.000
106	A	121	SER	0	-0.012	-0.014	34.447	0.000	0.000	0.000	0.000	0.000	0.000
107	A	122	PRO	0	-0.017	0.008	31.579	0.002	0.002	0.000	0.000	0.000	0.000
108	A	123	ARG	1	0.928	0.971	29.864	0.059	0.059	0.000	0.000	0.000	0.000
109	A	124	PHE	0	-0.006	-0.010	24.719	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	125	GLN	0	0.006	0.001	25.601	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	126	ALA	0	0.059	0.028	20.368	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	127	VAL	0	-0.060	-0.035	21.941	0.004	0.004	0.000	0.000	0.000	0.000
113	A	128	LEU	0	0.022	0.028	17.452	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	129	THR	0	-0.031	-0.009	20.929	0.008	0.008	0.000	0.000	0.000	0.000
115	A	130	ILE	0	0.000	-0.016	20.287	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	131	ARG	1	0.883	0.933	22.486	0.083	0.083	0.000	0.000	0.000	0.000
117	A	132	GLY	0	0.017	0.028	22.395	0.006	0.006	0.000	0.000	0.000	0.000
118	A	133	GLY	0	-0.023	-0.018	19.563	0.004	0.004	0.000	0.000	0.000	0.000
119	A	134	GLU	-1	-0.897	-0.955	17.193	-0.169	-0.169	0.000	0.000	0.000	0.000
120	A	135	SER	0	-0.053	-0.067	16.810	0.011	0.011	0.000	0.000	0.000	0.000
121	A	136	VAL	0	0.027	0.025	17.964	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	137	PHE	0	0.018	0.010	16.604	0.005	0.005	0.000	0.000	0.000	0.000
123	A	138	LYS	1	0.946	0.976	18.712	0.077	0.077	0.000	0.000	0.000	0.000
124	A	139	ILE	0	0.004	0.015	18.545	0.001	0.001	0.000	0.000	0.000	0.000
125	A	140	VAL	0	-0.056	-0.040	22.349	0.002	0.002	0.000	0.000	0.000	0.000
126	A	141	GLU	-1	-0.859	-0.920	26.133	-0.064	-0.064	0.000	0.000	0.000	0.000
127	A	142	ILE	0	-0.033	-0.032	28.863	0.002	0.002	0.000	0.000	0.000	0.000
128	A	143	ASN	0	0.031	0.015	32.106	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	144	ASP	-1	-0.895	-0.942	35.358	-0.041	-0.041	0.000	0.000	0.000	0.000
130	A	145	GLU	-1	-0.956	-0.970	36.610	-0.042	-0.042	0.000	0.000	0.000	0.000
131	A	146	LYS	1	0.881	0.938	32.681	0.052	0.052	0.000	0.000	0.000	0.000
132	A	147	GLN	0	0.048	0.016	29.589	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	148	LEU	0	-0.052	-0.032	28.848	0.001	0.001	0.000	0.000	0.000	0.000
134	A	149	PRO	0	0.003	-0.002	25.229	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	150	HIS	0	-0.032	-0.010	23.090	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	151	ILE	0	-0.031	-0.017	17.520	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	152	THR	0	-0.022	-0.023	20.272	0.006	0.006	0.000	0.000	0.000	0.000
138	A	153	LEU	0	-0.009	0.002	13.920	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	154	ALA	0	0.052	0.029	15.828	0.007	0.007	0.000	0.000	0.000	0.000
140	A	155	PHE	0	-0.019	-0.017	11.075	-0.012	-0.012	0.000	0.000	0.000	0.000
141	A	156	ARG	1	0.980	0.993	9.562	0.381	0.381	0.000	0.000	0.000	0.000
142	A	157	PRO	0	-0.026	-0.012	12.962	-0.029	-0.029	0.000	0.000	0.000	0.000
143	A	158	GLY	0	-0.030	-0.031	12.745	-0.021	-0.021	0.000	0.000	0.000	0.000
144	A	159	ASN	0	0.046	0.019	13.158	0.021	0.021	0.000	0.000	0.000	0.000
145	A	160	ASP	-1	-0.786	-0.911	14.433	-0.145	-0.145	0.000	0.000	0.000	0.000
146	A	161	SER	0	-0.090	-0.043	12.126	-0.020	-0.020	0.000	0.000	0.000	0.000
147	A	162	VAL	0	-0.036	-0.020	9.014	-0.041	-0.041	0.000	0.000	0.000	0.000
148	A	163	VAL	0	0.074	0.043	10.401	-0.047	-0.047	0.000	0.000	0.000	0.000
149	A	164	LYS	1	0.964	0.988	13.019	0.128	0.128	0.000	0.000	0.000	0.000
150	A	165	GLN	0	-0.065	-0.043	7.751	-0.078	-0.078	0.000	0.000	0.000	0.000
151	A	166	PHE	0	0.030	0.023	8.050	0.012	0.012	0.000	0.000	0.000	0.000
152	A	167	LEU	0	0.047	0.017	10.114	0.031	0.031	0.000	0.000	0.000	0.000
153	A	168	ALA	0	-0.023	-0.002	12.408	0.030	0.030	0.000	0.000	0.000	0.000
154	A	169	PHE	0	-0.036	-0.013	7.245	0.018	0.018	0.000	0.000	0.000	0.000
155	A	170	ARG	1	0.933	0.949	10.628	0.208	0.208	0.000	0.000	0.000	0.000
156	A	171	LEU	0	0.017	0.017	12.462	0.022	0.022	0.000	0.000	0.000	0.000
157	A	172	SER	0	-0.092	-0.044	12.783	0.018	0.018	0.000	0.000	0.000	0.000
158	A	173	GLU	-1	-0.765	-0.853	10.324	-0.201	-0.201	0.000	0.000	0.000	0.000
159	A	174	VAL	0	-0.003	-0.011	13.918	0.007	0.007	0.000	0.000	0.000	0.000
160	A	175	LYS	1	0.950	0.949	17.079	0.048	0.048	0.000	0.000	0.000	0.000
161	A	176	GLY	0	-0.001	0.013	17.552	0.009	0.009	0.000	0.000	0.000	0.000
162	A	177	THR	0	0.007	0.007	16.701	0.003	0.003	0.000	0.000	0.000	0.000
163	A	178	CYS	0	-0.043	-0.033	19.529	0.003	0.003	0.000	0.000	0.000	0.000
164	A	179	HIS	0	-0.046	-0.007	21.941	0.004	0.004	0.000	0.000	0.000	0.000
165	A	180	ASP	-1	-0.830	-0.919	20.382	-0.049	-0.049	0.000	0.000	0.000	0.000
166	A	181	LEU	0	-0.003	-0.003	23.128	0.002	0.002	0.000	0.000	0.000	0.000
167	A	182	SER	0	-0.063	-0.028	25.647	0.003	0.003	0.000	0.000	0.000	0.000
168	A	183	ASP	-1	-0.896	-0.946	26.948	-0.022	-0.022	0.000	0.000	0.000	0.000
169	A	184	ASP	-1	-0.889	-0.936	26.427	-0.041	-0.041	0.000	0.000	0.000	0.000
170	A	185	LEU	0	-0.074	-0.022	29.561	0.002	0.002	0.000	0.000	0.000	0.000
171	A	186	SER	0	-0.034	-0.010	31.651	0.002	0.002	0.000	0.000	0.000	0.000
172	A	187	ARG	1	1.006	1.000	32.206	0.023	0.023	0.000	0.000	0.000	0.000
173	A	188	THR	0	-0.026	-0.039	32.465	0.001	0.001	0.000	0.000	0.000	0.000
174	A	189	ARG	1	0.857	0.933	35.026	0.027	0.027	0.000	0.000	0.000	0.000
175	A	190	ASP	-1	-0.853	-0.922	37.237	-0.015	-0.015	0.000	0.000	0.000	0.000
176	A	191	ASP	-1	-0.970	-0.985	37.656	-0.021	-0.021	0.000	0.000	0.000	0.000
177	A	192	ARG	1	0.872	0.917	39.264	0.022	0.022	0.000	0.000	0.000	0.000
178	A	193	ASP	-1	-0.866	-0.937	41.160	-0.017	-0.017	0.000	0.000	0.000	0.000
179	A	194	SER	0	0.011	0.008	42.756	0.002	0.002	0.000	0.000	0.000	0.000
180	A	195	MET	0	-0.025	-0.011	42.188	0.001	0.001	0.000	0.000	0.000	0.000
181	A	196	VAL	0	-0.022	-0.007	45.259	0.001	0.001	0.000	0.000	0.000	0.000
182	A	197	ALA	0	0.021	0.024	47.545	0.001	0.001	0.000	0.000	0.000	0.000
183	A	198	GLN	0	-0.001	-0.008	45.926	0.000	0.000	0.000	0.000	0.000	0.000
184	A	199	LEU	0	-0.034	-0.007	49.287	0.000	0.000	0.000	0.000	0.000	0.000
185	A	200	ALA	0	-0.004	-0.012	50.970	0.000	0.000	0.000	0.000	0.000	0.000
186	A	201	GLN	0	0.017	0.010	52.108	0.000	0.000	0.000	0.000	0.000	0.000
187	A	202	CYS	0	0.001	0.002	53.382	0.001	0.001	0.000	0.000	0.000	0.000
188	A	203	ARG	1	0.942	0.956	52.966	0.015	0.015	0.000	0.000	0.000	0.000
189	A	204	GLN	0	0.001	0.010	57.053	0.000	0.000	0.000	0.000	0.000	0.000
190	A	205	GLN	0	-0.012	-0.010	56.033	0.000	0.000	0.000	0.000	0.000	0.000
191	A	206	LEU	0	-0.018	0.000	58.483	0.000	0.000	0.000	0.000	0.000	0.000
192	A	207	ALA	0	-0.027	-0.022	60.828	0.000	0.000	0.000	0.000	0.000	0.000
193	A	208	GLN	0	0.003	-0.005	62.365	0.000	0.000	0.000	0.000	0.000	0.000
194	A	209	LEU	0	0.000	0.014	63.252	0.000	0.000	0.000	0.000	0.000	0.000
195	A	210	ARG	1	0.941	0.962	62.129	0.011	0.011	0.000	0.000	0.000	0.000
196	A	211	GLU	-1	-0.885	-0.931	67.007	-0.007	-0.007	0.000	0.000	0.000	0.000
197	A	212	GLN	0	-0.024	-0.026	66.933	0.000	0.000	0.000	0.000	0.000	0.000
198	A	213	TYR	0	-0.076	-0.023	69.049	0.000	0.000	0.000	0.000	0.000	0.000
199	A	214	ASP	-1	-0.862	-0.953	70.844	-0.009	-0.009	0.000	0.000	0.000	0.000
200	A	215	LYS	1	0.823	0.904	72.983	0.006	0.006	0.000	0.000	0.000	0.000
201	A	216	HIS	0	-0.031	-0.017	73.538	0.000	0.000	0.000	0.000	0.000	0.000
202	A	217	LEU	0	0.005	-0.008	73.368	0.000	0.000	0.000	0.000	0.000	0.000
203	A	218	LEU	0	-0.050	-0.011	76.804	0.000	0.000	0.000	0.000	0.000	0.000
204	A	219	GLU	-1	-0.844	-0.911	78.731	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	220	VAL	0	-0.075	-0.015	78.993	0.000	0.000	0.000	0.000	0.000	0.000
206	A	221	GLN	0	-0.047	-0.019	80.505	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:16:PHE)