FMO DATABASE

FMODB ID: QYV8Y

Calculation Name: 5N9J-Y-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5N9J

Chain ID: Y

ChEMBL ID:

UniProt ID: P87310

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	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	185
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2074690.541992
FMO2-HF: Nuclear repulsion	2000384.704831
FMO2-HF: Total energy	-74305.83716
FMO2-MP2: Total energy	-74525.332891

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(Y:2:PRO)

Summations of interaction energy for fragment #1(Y:2:PRO)

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.
-18.499	-3.644	14.689	-13.198	-16.348	-0.077

Interaction energy analysis for fragmet #1(Y:2:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.058 / q_NPA : 0.037

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	Y	4	HIS	0	0.032	0.000	2.306	-2.407	2.026	1.343	-2.416	-3.361	0.007
4	Y	5	GLY	0	-0.031	-0.013	5.393	-0.049	0.003	-0.001	-0.004	-0.046	0.000
5	Y	6	VAL	0	-0.044	-0.014	9.067	0.057	0.057	0.000	0.000	0.000	0.000
6	Y	7	ILE	0	0.032	0.012	11.694	0.017	0.017	0.000	0.000	0.000	0.000
7	Y	8	TYR	0	-0.006	-0.018	15.006	0.013	0.013	0.000	0.000	0.000	0.000
8	Y	9	TYR	0	0.076	0.029	18.215	0.000	0.000	0.000	0.000	0.000	0.000
9	Y	10	SER	0	0.002	-0.009	21.713	0.003	0.003	0.000	0.000	0.000	0.000
10	Y	11	SER	0	0.022	0.014	25.117	0.005	0.005	0.000	0.000	0.000	0.000
11	Y	12	PRO	0	0.033	0.010	27.090	-0.001	-0.001	0.000	0.000	0.000	0.000
12	Y	13	SER	0	0.011	0.001	28.190	0.001	0.001	0.000	0.000	0.000	0.000
13	Y	14	MET	0	0.005	-0.007	21.156	0.005	0.005	0.000	0.000	0.000	0.000
14	Y	15	ALA	0	0.026	0.003	24.671	0.000	0.000	0.000	0.000	0.000	0.000
15	Y	16	THR	0	-0.069	-0.040	26.443	0.001	0.001	0.000	0.000	0.000	0.000
16	Y	17	PHE	0	0.014	0.017	20.331	0.004	0.004	0.000	0.000	0.000	0.000
17	Y	18	LEU	0	0.026	0.027	20.072	0.002	0.002	0.000	0.000	0.000	0.000
18	Y	19	SER	0	0.004	0.007	22.487	0.002	0.002	0.000	0.000	0.000	0.000
19	Y	20	PRO	0	0.015	0.005	24.280	0.002	0.002	0.000	0.000	0.000	0.000
20	Y	21	ALA	0	0.005	0.015	20.462	0.001	0.001	0.000	0.000	0.000	0.000
21	Y	22	GLN	0	0.016	0.006	19.001	0.007	0.007	0.000	0.000	0.000	0.000
22	Y	23	ASP	-1	-0.857	-0.919	20.691	-0.023	-0.023	0.000	0.000	0.000	0.000
23	Y	24	ASN	0	-0.033	-0.029	22.089	0.008	0.008	0.000	0.000	0.000	0.000
24	Y	25	LEU	0	-0.011	0.024	15.172	0.002	0.002	0.000	0.000	0.000	0.000
25	Y	26	VAL	0	-0.010	-0.016	19.557	0.004	0.004	0.000	0.000	0.000	0.000
26	Y	27	ARG	1	0.928	0.967	20.631	0.023	0.023	0.000	0.000	0.000	0.000
27	Y	28	THR	0	-0.088	-0.069	22.292	0.002	0.002	0.000	0.000	0.000	0.000
28	Y	29	TYR	0	0.032	0.013	17.502	-0.001	-0.001	0.000	0.000	0.000	0.000
29	Y	30	PHE	0	-0.044	-0.007	17.965	0.003	0.003	0.000	0.000	0.000	0.000
30	Y	31	ALA	0	-0.008	0.010	16.162	0.006	0.006	0.000	0.000	0.000	0.000
31	Y	32	GLN	0	0.020	0.015	14.185	0.009	0.009	0.000	0.000	0.000	0.000
32	Y	33	HIS	0	0.013	0.001	15.429	-0.009	-0.009	0.000	0.000	0.000	0.000
33	Y	34	LEU	0	-0.014	-0.005	11.704	0.011	0.011	0.000	0.000	0.000	0.000
34	Y	35	LYS	1	0.896	0.953	10.349	-0.105	-0.105	0.000	0.000	0.000	0.000
35	Y	36	LYS	1	1.001	0.988	15.726	0.004	0.004	0.000	0.000	0.000	0.000
36	Y	37	TRP	0	-0.047	-0.027	13.161	0.005	0.005	0.000	0.000	0.000	0.000
37	Y	38	VAL	0	0.066	0.011	16.578	-0.002	-0.002	0.000	0.000	0.000	0.000
38	Y	39	VAL	0	-0.028	-0.010	15.766	0.001	0.001	0.000	0.000	0.000	0.000
39	Y	40	GLN	0	-0.001	0.005	19.108	0.001	0.001	0.000	0.000	0.000	0.000
40	Y	41	TYR	0	0.013	0.011	21.911	-0.002	-0.002	0.000	0.000	0.000	0.000
41	Y	42	LYS	1	0.845	0.910	23.572	0.037	0.037	0.000	0.000	0.000	0.000
42	Y	43	LEU	0	-0.028	-0.013	26.849	-0.003	-0.003	0.000	0.000	0.000	0.000
43	Y	44	TYR	0	-0.104	-0.075	29.110	0.003	0.003	0.000	0.000	0.000	0.000
44	Y	45	ARG	1	0.970	0.978	32.124	0.040	0.040	0.000	0.000	0.000	0.000
45	Y	46	ASN	0	0.022	0.033	34.769	0.002	0.002	0.000	0.000	0.000	0.000
46	Y	47	ALA	0	0.047	0.011	37.752	-0.002	-0.002	0.000	0.000	0.000	0.000
47	Y	48	VAL	0	-0.003	0.004	39.234	0.000	0.000	0.000	0.000	0.000	0.000
48	Y	49	THR	0	-0.093	-0.047	37.841	-0.002	-0.002	0.000	0.000	0.000	0.000
49	Y	50	PRO	0	0.003	0.036	34.321	-0.003	-0.003	0.000	0.000	0.000	0.000
50	Y	51	LYS	1	0.863	0.900	29.275	0.071	0.071	0.000	0.000	0.000	0.000
51	Y	52	THR	0	0.008	0.026	28.958	0.002	0.002	0.000	0.000	0.000	0.000
52	Y	53	LEU	0	0.009	-0.011	23.814	0.000	0.000	0.000	0.000	0.000	0.000
53	Y	54	GLU	-1	-0.755	-0.844	24.006	-0.038	-0.038	0.000	0.000	0.000	0.000
54	Y	55	PHE	0	-0.033	-0.028	15.806	-0.006	-0.006	0.000	0.000	0.000	0.000
55	Y	56	LEU	0	0.019	0.021	20.030	0.001	0.001	0.000	0.000	0.000	0.000
56	Y	57	LYS	1	0.880	0.959	11.198	0.193	0.193	0.000	0.000	0.000	0.000
57	Y	58	GLN	0	0.066	0.022	16.785	0.001	0.001	0.000	0.000	0.000	0.000
58	Y	59	ASN	0	-0.031	-0.008	11.856	0.023	0.023	0.000	0.000	0.000	0.000
59	Y	60	ILE	0	-0.023	-0.027	13.188	0.019	0.019	0.000	0.000	0.000	0.000
60	Y	61	ASN	0	0.012	0.009	15.683	-0.006	-0.006	0.000	0.000	0.000	0.000
61	Y	62	PRO	0	0.000	-0.010	18.114	-0.004	-0.004	0.000	0.000	0.000	0.000
62	Y	63	SER	0	-0.021	0.020	17.112	0.004	0.004	0.000	0.000	0.000	0.000
63	Y	64	MET	0	-0.001	0.014	18.557	-0.010	-0.010	0.000	0.000	0.000	0.000
64	Y	65	LEU	0	-0.037	-0.022	15.816	-0.005	-0.005	0.000	0.000	0.000	0.000
65	Y	66	ALA	0	0.014	0.002	20.366	-0.005	-0.005	0.000	0.000	0.000	0.000
66	Y	67	CYS	0	-0.018	-0.008	22.927	-0.001	-0.001	0.000	0.000	0.000	0.000
67	Y	68	VAL	0	0.004	-0.007	24.914	0.002	0.002	0.000	0.000	0.000	0.000
68	Y	69	ASP	-1	-0.808	-0.935	27.641	-0.061	-0.061	0.000	0.000	0.000	0.000
69	Y	70	GLU	-1	-0.973	-0.998	26.180	-0.087	-0.087	0.000	0.000	0.000	0.000
70	Y	71	ALA	0	-0.009	0.012	24.897	-0.008	-0.008	0.000	0.000	0.000	0.000
71	Y	72	THR	0	0.018	0.013	24.523	-0.004	-0.004	0.000	0.000	0.000	0.000
72	Y	73	MET	0	0.008	-0.013	18.686	-0.004	-0.004	0.000	0.000	0.000	0.000
73	Y	74	ILE	0	-0.052	-0.012	22.493	0.003	0.003	0.000	0.000	0.000	0.000
74	Y	75	ASP	-1	-0.844	-0.910	17.856	-0.054	-0.054	0.000	0.000	0.000	0.000
75	Y	76	ALA	0	-0.019	-0.005	21.425	0.008	0.008	0.000	0.000	0.000	0.000
76	Y	77	GLU	-1	-0.864	-0.941	23.340	0.010	0.010	0.000	0.000	0.000	0.000
77	Y	78	PRO	0	0.054	-0.007	24.294	-0.005	-0.005	0.000	0.000	0.000	0.000
78	Y	79	GLU	-1	-0.873	-0.922	26.926	-0.002	-0.002	0.000	0.000	0.000	0.000
79	Y	80	LEU	0	-0.015	-0.001	27.710	-0.001	-0.001	0.000	0.000	0.000	0.000
80	Y	81	GLU	-1	-0.744	-0.859	27.526	-0.030	-0.030	0.000	0.000	0.000	0.000
81	Y	82	ASP	-1	-0.886	-0.942	30.175	-0.012	-0.012	0.000	0.000	0.000	0.000
82	Y	83	ILE	0	-0.049	-0.023	32.777	0.000	0.000	0.000	0.000	0.000	0.000
83	Y	84	ILE	0	0.006	0.001	30.656	0.000	0.000	0.000	0.000	0.000	0.000
84	Y	85	VAL	0	-0.009	0.002	33.607	-0.001	-0.001	0.000	0.000	0.000	0.000
85	Y	86	ARG	1	0.904	0.946	36.169	0.007	0.007	0.000	0.000	0.000	0.000
86	Y	87	THR	0	-0.056	-0.023	37.358	0.000	0.000	0.000	0.000	0.000	0.000
87	Y	88	LYS	1	0.914	0.965	38.981	0.013	0.013	0.000	0.000	0.000	0.000
88	Y	89	LEU	0	0.014	0.004	38.678	-0.001	-0.001	0.000	0.000	0.000	0.000
89	Y	90	TRP	0	0.028	-0.003	33.274	0.000	0.000	0.000	0.000	0.000	0.000
90	Y	91	ASN	0	-0.005	0.015	36.772	0.002	0.002	0.000	0.000	0.000	0.000
91	Y	92	PHE	0	0.025	-0.003	35.691	-0.001	-0.001	0.000	0.000	0.000	0.000
92	Y	93	ARG	1	0.781	0.870	29.378	0.028	0.028	0.000	0.000	0.000	0.000
93	Y	94	GLN	0	-0.003	-0.001	30.273	0.004	0.004	0.000	0.000	0.000	0.000
94	Y	95	SER	0	-0.053	-0.015	27.846	-0.002	-0.002	0.000	0.000	0.000	0.000
95	Y	96	PHE	0	-0.010	-0.014	23.803	0.001	0.001	0.000	0.000	0.000	0.000
96	Y	97	THR	0	-0.051	-0.030	22.784	0.003	0.003	0.000	0.000	0.000	0.000
97	Y	98	ILE	0	0.012	0.006	17.265	-0.005	-0.005	0.000	0.000	0.000	0.000
98	Y	99	GLU	-1	-0.865	-0.921	19.874	-0.041	-0.041	0.000	0.000	0.000	0.000
99	Y	100	GLY	0	0.046	0.002	18.320	-0.005	-0.005	0.000	0.000	0.000	0.000
100	Y	101	SER	0	-0.122	-0.054	16.911	0.014	0.014	0.000	0.000	0.000	0.000
101	Y	102	ILE	0	-0.021	0.005	10.878	-0.012	-0.012	0.000	0.000	0.000	0.000
102	Y	103	TYR	0	-0.017	-0.025	13.059	0.019	0.019	0.000	0.000	0.000	0.000
103	Y	104	GLU	-1	-0.819	-0.898	10.038	0.104	0.104	0.000	0.000	0.000	0.000
104	Y	105	VAL	0	0.003	-0.020	11.113	0.005	0.005	0.000	0.000	0.000	0.000
105	Y	106	GLY	0	0.037	0.021	11.250	-0.013	-0.013	0.000	0.000	0.000	0.000
106	Y	107	SER	0	0.009	0.013	8.665	0.014	0.014	0.000	0.000	0.000	0.000
107	Y	108	PHE	0	0.021	0.000	6.493	-0.024	-0.024	0.000	0.000	0.000	0.000
108	Y	109	LYS	1	0.816	0.912	6.346	-0.135	-0.135	0.000	0.000	0.000	0.000
109	Y	110	VAL	0	0.002	0.002	7.717	-0.058	-0.058	0.000	0.000	0.000	0.000
110	Y	111	ALA	0	-0.014	-0.007	10.438	0.036	0.036	0.000	0.000	0.000	0.000
111	Y	112	ILE	0	-0.008	0.010	12.672	-0.023	-0.023	0.000	0.000	0.000	0.000
112	Y	113	ALA	0	0.021	-0.008	16.257	0.017	0.017	0.000	0.000	0.000	0.000
113	Y	114	ASN	0	0.034	0.021	18.302	-0.011	-0.011	0.000	0.000	0.000	0.000
114	Y	115	VAL	0	0.007	0.005	19.739	0.000	0.000	0.000	0.000	0.000	0.000
115	Y	116	LEU	0	-0.076	-0.020	22.327	0.005	0.005	0.000	0.000	0.000	0.000
116	Y	117	GLN	0	0.091	0.042	25.650	-0.003	-0.003	0.000	0.000	0.000	0.000
117	Y	118	LYS	1	0.956	0.971	28.414	0.035	0.035	0.000	0.000	0.000	0.000
118	Y	119	SER	0	0.020	0.006	29.021	0.003	0.003	0.000	0.000	0.000	0.000
119	Y	120	VAL	0	-0.019	0.010	30.033	0.000	0.000	0.000	0.000	0.000	0.000
120	Y	121	TRP	0	-0.009	-0.014	24.853	0.002	0.002	0.000	0.000	0.000	0.000
121	Y	122	LYS	1	0.974	0.988	25.745	0.053	0.053	0.000	0.000	0.000	0.000
122	Y	123	GLY	0	0.038	0.050	24.078	-0.001	-0.001	0.000	0.000	0.000	0.000
123	Y	124	ILE	0	-0.014	0.011	18.762	-0.002	-0.002	0.000	0.000	0.000	0.000
124	Y	125	LEU	0	-0.036	-0.014	13.662	-0.011	-0.011	0.000	0.000	0.000	0.000
125	Y	126	PHE	0	0.016	-0.011	13.703	0.018	0.018	0.000	0.000	0.000	0.000
126	Y	127	HIS	0	-0.016	-0.024	6.685	0.029	0.029	0.000	0.000	0.000	0.000
127	Y	128	VAL	0	0.029	0.020	7.372	0.066	0.066	0.000	0.000	0.000	0.000
128	Y	129	THR	0	-0.025	-0.003	3.090	-0.776	-0.163	0.066	-0.170	-0.508	0.001
129	Y	130	TYR	0	-0.007	-0.016	3.473	-0.328	0.207	0.013	-0.122	-0.426	-0.001
130	Y	131	ASP	-1	-0.930	-0.961	2.752	-2.198	-0.051	0.719	-1.188	-1.678	-0.011
131	Y	132	GLY	0	0.033	0.008	3.212	-0.303	0.004	0.025	-0.053	-0.280	-0.001
132	Y	133	THR	0	-0.025	-0.017	4.205	-0.195	0.124	0.000	-0.039	-0.280	0.000
133	Y	134	GLU	-1	-0.843	-0.911	2.355	-3.652	-0.925	4.713	-4.129	-3.312	-0.043
134	Y	135	SER	0	0.011	0.019	4.675	-0.203	-0.177	-0.001	-0.011	-0.014	0.000
135	Y	136	VAL	0	0.035	-0.008	7.802	-0.012	-0.012	0.000	0.000	0.000	0.000
136	Y	137	ASP	-1	-0.860	-0.917	9.065	-0.260	-0.260	0.000	0.000	0.000	0.000
137	Y	138	LEU	0	-0.010	-0.006	9.836	0.035	0.035	0.000	0.000	0.000	0.000
138	Y	139	ALA	0	0.020	0.011	6.450	0.024	0.024	0.000	0.000	0.000	0.000
139	Y	140	ARG	1	0.873	0.944	8.392	0.382	0.382	0.000	0.000	0.000	0.000
140	Y	141	PRO	0	0.002	-0.014	11.145	0.027	0.027	0.000	0.000	0.000	0.000
141	Y	142	ILE	0	0.037	0.032	9.685	0.029	0.029	0.000	0.000	0.000	0.000
142	Y	143	ILE	0	-0.008	-0.011	6.454	0.021	0.021	0.000	0.000	0.000	0.000
143	Y	144	GLN	0	-0.035	-0.018	10.624	0.033	0.033	0.000	0.000	0.000	0.000
144	Y	145	GLU	-1	-0.853	-0.903	14.145	-0.070	-0.070	0.000	0.000	0.000	0.000
145	Y	146	PHE	0	0.049	0.012	11.107	0.019	0.019	0.000	0.000	0.000	0.000
146	Y	147	PHE	0	-0.015	-0.017	13.494	0.015	0.015	0.000	0.000	0.000	0.000
147	Y	148	LEU	0	-0.019	-0.011	15.071	0.016	0.016	0.000	0.000	0.000	0.000
148	Y	149	LYS	1	0.860	0.917	16.870	0.088	0.088	0.000	0.000	0.000	0.000
149	Y	150	CYS	0	-0.105	-0.054	16.315	0.012	0.012	0.000	0.000	0.000	0.000
150	Y	151	PHE	0	-0.036	-0.013	14.935	0.008	0.008	0.000	0.000	0.000	0.000
151	Y	152	LEU	0	0.023	0.019	20.302	0.000	0.000	0.000	0.000	0.000	0.000
152	Y	153	GLN	0	-0.075	-0.037	22.866	-0.001	-0.001	0.000	0.000	0.000	0.000
153	Y	154	ASN	0	0.028	-0.001	24.739	0.006	0.006	0.000	0.000	0.000	0.000
154	Y	155	ASN	0	0.030	0.032	20.006	-0.001	-0.001	0.000	0.000	0.000	0.000
155	Y	156	LYS	1	0.958	0.976	23.752	0.051	0.051	0.000	0.000	0.000	0.000
156	Y	157	SER	0	-0.025	-0.013	26.844	0.000	0.000	0.000	0.000	0.000	0.000
157	Y	158	VAL	0	-0.043	-0.016	24.013	0.003	0.003	0.000	0.000	0.000	0.000
158	Y	159	THR	0	0.023	0.014	23.154	-0.002	-0.002	0.000	0.000	0.000	0.000
159	Y	160	PRO	0	-0.045	-0.023	19.038	0.006	0.006	0.000	0.000	0.000	0.000
160	Y	161	VAL	0	-0.004	0.010	21.398	0.004	0.004	0.000	0.000	0.000	0.000
161	Y	162	TYR	0	-0.034	-0.020	16.188	-0.002	-0.002	0.000	0.000	0.000	0.000
162	Y	163	GLU	-1	-0.784	-0.873	14.156	-0.217	-0.217	0.000	0.000	0.000	0.000
163	Y	164	SER	0	-0.035	-0.005	13.827	-0.004	-0.004	0.000	0.000	0.000	0.000
164	Y	165	PHE	0	0.038	-0.001	9.301	-0.030	-0.030	0.000	0.000	0.000	0.000
165	Y	166	PHE	0	-0.064	-0.018	7.438	0.144	0.144	0.000	0.000	0.000	0.000
166	Y	167	ASN	0	-0.059	-0.058	2.784	-0.521	0.737	0.267	-0.494	-1.032	0.003
167	Y	168	GLN	0	0.013	0.001	3.350	0.302	1.621	0.002	-0.655	-0.666	0.001
168	Y	169	PRO	0	0.088	0.046	1.936	-7.413	-8.901	7.053	-3.066	-2.500	-0.027
169	Y	170	ARG	1	0.841	0.915	3.211	1.510	2.315	0.160	-0.248	-0.716	-0.002
170	Y	171	HIS	0	0.091	0.038	3.180	-2.951	-1.223	0.331	-0.601	-1.458	-0.004
171	Y	172	SER	0	-0.055	-0.018	4.357	-0.206	-0.132	-0.001	-0.002	-0.071	0.000
172	Y	173	LEU	0	0.034	0.026	7.120	-0.079	-0.079	0.000	0.000	0.000	0.000
173	Y	174	ASP	-1	-0.781	-0.910	8.334	-0.092	-0.092	0.000	0.000	0.000	0.000
174	Y	175	SER	0	-0.024	-0.024	10.851	0.003	0.003	0.000	0.000	0.000	0.000
175	Y	176	LYS	1	0.932	0.955	14.371	0.095	0.095	0.000	0.000	0.000	0.000
176	Y	177	LEU	0	0.012	0.018	11.322	0.012	0.012	0.000	0.000	0.000	0.000
177	Y	178	LEU	0	0.005	-0.001	13.733	0.013	0.013	0.000	0.000	0.000	0.000
178	Y	179	LEU	0	0.010	0.012	15.581	0.019	0.019	0.000	0.000	0.000	0.000
179	Y	180	GLN	0	0.038	0.015	17.533	0.020	0.020	0.000	0.000	0.000	0.000
180	Y	181	LEU	0	-0.022	-0.009	14.780	0.007	0.007	0.000	0.000	0.000	0.000
181	Y	182	PHE	0	0.014	-0.008	18.661	0.014	0.014	0.000	0.000	0.000	0.000
182	Y	183	LYS	1	0.872	0.954	21.457	0.110	0.110	0.000	0.000	0.000	0.000
183	Y	184	GLN	0	-0.054	-0.038	19.293	0.018	0.018	0.000	0.000	0.000	0.000
184	Y	185	ARG	1	0.785	0.897	19.314	0.165	0.165	0.000	0.000	0.000	0.000
185	Y	186	ILE	0	-0.063	-0.007	24.074	0.011	0.011	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(Y:2:PRO)