FMO DATABASE

FMODB ID: 6NVKZ

Calculation Name: 3DAL-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3DAL

Chain ID: A

ChEMBL ID:

UniProt ID: O75626

Base Structure: X-ray

Registration Date: 2023-09-19

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	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	188
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2124715.300824
FMO2-HF: Nuclear repulsion	2046010.871727
FMO2-HF: Total energy	-78704.429097
FMO2-MP2: Total energy	-78929.72217

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:-10:SER)

Summations of interaction energy for fragment #1(A:-10:SER)

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.
-3.913	-0.826	1.566	-1.79	-2.862	0.007

Interaction energy analysis for fragmet #1(A:-10:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.002 / q_NPA : -0.009

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	-8	GLY	0	0.018	0.002	3.852	0.136	1.717	-0.014	-0.814	-0.754	0.003
4	A	-7	LEU	0	0.016	-0.020	6.270	-0.060	-0.060	0.000	0.000	0.000	0.000
5	A	-6	VAL	0	0.028	0.018	4.703	-0.415	-0.274	-0.001	-0.020	-0.120	0.000
6	A	-5	PRO	0	-0.012	0.006	2.235	-2.288	-1.051	1.580	-0.908	-1.908	0.004
7	A	-4	ARG	1	0.879	0.963	4.136	-0.989	-0.861	0.001	-0.048	-0.080	0.000
8	A	-3	GLY	0	0.087	0.059	7.574	-0.203	-0.203	0.000	0.000	0.000	0.000
9	A	-2	SER	0	-0.032	-0.032	9.688	0.043	0.043	0.000	0.000	0.000	0.000
10	A	-1	LYS	1	0.796	0.870	10.373	-0.112	-0.112	0.000	0.000	0.000	0.000
11	A	0	LYS	1	0.798	0.899	13.867	-0.005	-0.005	0.000	0.000	0.000	0.000
12	A	1	MET	0	0.035	0.016	18.364	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	2	ASP	-1	-0.801	-0.885	17.309	0.012	0.012	0.000	0.000	0.000	0.000
14	A	3	MET	0	0.042	0.013	11.974	-0.016	-0.016	0.000	0.000	0.000	0.000
15	A	4	GLU	-1	-0.890	-0.928	11.957	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	5	ASP	-1	-0.784	-0.882	15.159	-0.010	-0.010	0.000	0.000	0.000	0.000
17	A	7	ALA	0	-0.008	-0.007	17.655	-0.020	-0.020	0.000	0.000	0.000	0.000
18	A	8	ASP	-1	-0.886	-0.908	19.706	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	9	MET	0	-0.009	0.008	22.805	0.001	0.001	0.000	0.000	0.000	0.000
20	A	10	THR	0	-0.075	-0.047	25.779	0.002	0.002	0.000	0.000	0.000	0.000
21	A	11	LEU	0	-0.035	-0.028	27.318	0.001	0.001	0.000	0.000	0.000	0.000
22	A	12	TRP	0	-0.051	-0.021	22.175	0.000	0.000	0.000	0.000	0.000	0.000
23	A	13	THR	0	0.017	-0.009	28.196	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	14	GLU	-1	-0.760	-0.862	30.372	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	15	ALA	0	0.034	0.022	31.165	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	16	GLU	-1	-0.734	-0.840	25.408	0.003	0.003	0.000	0.000	0.000	0.000
27	A	17	PHE	0	-0.015	-0.028	27.137	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	18	GLU	-1	-0.942	-0.967	28.766	-0.019	-0.019	0.000	0.000	0.000	0.000
29	A	19	GLU	-1	-1.005	-0.997	26.492	-0.011	-0.011	0.000	0.000	0.000	0.000
30	A	20	LYS	1	0.793	0.880	22.130	0.005	0.005	0.000	0.000	0.000	0.000
31	A	21	CYS	0	-0.105	-0.017	24.153	-0.008	-0.008	0.000	0.000	0.000	0.000
32	A	22	THR	0	-0.035	-0.026	22.826	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	23	TYR	0	-0.034	-0.021	23.143	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	24	ILE	0	0.019	0.006	28.461	0.005	0.005	0.000	0.000	0.000	0.000
35	A	25	VAL	0	-0.057	-0.019	32.109	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	26	ASN	0	-0.028	-0.016	34.958	0.003	0.003	0.000	0.000	0.000	0.000
37	A	27	ASP	-1	-0.763	-0.864	38.455	-0.023	-0.023	0.000	0.000	0.000	0.000
38	A	28	HIS	0	-0.082	-0.043	41.668	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	29	PRO	0	-0.035	0.008	43.159	0.002	0.002	0.000	0.000	0.000	0.000
40	A	30	TRP	0	0.085	0.001	44.320	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	31	ASP	-1	-1.017	-0.992	48.362	-0.014	-0.014	0.000	0.000	0.000	0.000
42	A	40	VAL	0	0.058	0.036	52.875	0.000	0.000	0.000	0.000	0.000	0.000
43	A	41	GLN	0	-0.021	-0.016	49.917	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	42	ALA	0	-0.009	0.013	48.815	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	43	GLU	-1	-0.902	-0.971	47.775	-0.016	-0.016	0.000	0.000	0.000	0.000
46	A	44	ALA	0	-0.018	-0.017	47.620	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	45	SER	0	-0.024	-0.018	45.330	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	46	LEU	0	-0.009	0.011	41.958	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	47	PRO	0	-0.011	-0.004	38.607	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	48	ARG	1	1.012	0.993	37.938	0.039	0.039	0.000	0.000	0.000	0.000
51	A	49	ASN	0	-0.014	-0.007	33.660	0.002	0.002	0.000	0.000	0.000	0.000
52	A	50	LEU	0	-0.028	-0.003	36.497	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	51	LEU	0	-0.001	-0.004	39.402	0.000	0.000	0.000	0.000	0.000	0.000
54	A	52	PHE	0	0.034	0.030	42.459	0.000	0.000	0.000	0.000	0.000	0.000
55	A	53	LYS	1	0.796	0.897	43.968	0.011	0.011	0.000	0.000	0.000	0.000
56	A	54	TYR	0	0.046	0.021	45.981	0.000	0.000	0.000	0.000	0.000	0.000
57	A	55	ALA	0	-0.012	0.002	49.772	0.000	0.000	0.000	0.000	0.000	0.000
58	A	56	THR	0	-0.002	-0.025	52.293	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	57	ASN	0	-0.084	-0.044	53.645	0.000	0.000	0.000	0.000	0.000	0.000
60	A	58	SER	0	0.019	0.020	54.754	0.000	0.000	0.000	0.000	0.000	0.000
61	A	59	GLU	-1	-0.880	-0.935	53.998	-0.014	-0.014	0.000	0.000	0.000	0.000
62	A	60	GLU	-1	-0.992	-0.992	53.217	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	61	VAL	0	0.026	0.018	47.684	0.000	0.000	0.000	0.000	0.000	0.000
64	A	62	ILE	0	-0.063	-0.044	47.866	0.001	0.001	0.000	0.000	0.000	0.000
65	A	63	GLY	0	0.038	0.019	44.602	0.001	0.001	0.000	0.000	0.000	0.000
66	A	64	VAL	0	-0.012	0.007	40.263	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	65	MET	0	-0.001	0.026	39.253	0.001	0.001	0.000	0.000	0.000	0.000
68	A	66	SER	0	0.003	-0.007	34.680	0.000	0.000	0.000	0.000	0.000	0.000
69	A	67	LYS	1	0.863	0.939	36.903	0.038	0.038	0.000	0.000	0.000	0.000
70	A	68	GLU	-1	-0.915	-0.975	33.424	-0.046	-0.046	0.000	0.000	0.000	0.000
71	A	69	TYR	0	-0.030	-0.024	24.025	0.004	0.004	0.000	0.000	0.000	0.000
72	A	70	ILE	0	0.027	0.015	30.397	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	71	PRO	0	0.017	0.013	25.108	0.001	0.001	0.000	0.000	0.000	0.000
74	A	72	LYS	1	0.851	0.937	21.836	0.049	0.049	0.000	0.000	0.000	0.000
75	A	73	GLY	0	0.055	0.034	25.109	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	74	THR	0	-0.032	-0.027	26.340	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	75	ARG	1	0.954	0.992	29.506	0.032	0.032	0.000	0.000	0.000	0.000
78	A	76	PHE	0	0.020	0.000	32.475	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	77	GLY	0	0.058	0.037	36.100	0.002	0.002	0.000	0.000	0.000	0.000
80	A	78	PRO	0	-0.063	-0.044	38.882	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	79	LEU	0	0.015	-0.018	40.838	0.000	0.000	0.000	0.000	0.000	0.000
82	A	80	ILE	0	-0.040	-0.016	43.420	0.000	0.000	0.000	0.000	0.000	0.000
83	A	81	GLY	0	0.029	-0.003	46.925	0.000	0.000	0.000	0.000	0.000	0.000
84	A	82	GLU	-1	-0.874	-0.919	50.102	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	83	ILE	0	-0.001	-0.002	49.029	0.000	0.000	0.000	0.000	0.000	0.000
86	A	84	TYR	0	-0.028	-0.010	52.918	0.000	0.000	0.000	0.000	0.000	0.000
87	A	85	THR	0	0.054	0.019	53.668	0.000	0.000	0.000	0.000	0.000	0.000
88	A	86	ASN	0	0.014	-0.036	54.629	0.000	0.000	0.000	0.000	0.000	0.000
89	A	87	ASP	-1	-0.908	-0.944	57.554	0.001	0.001	0.000	0.000	0.000	0.000
90	A	88	THR	0	-0.033	-0.014	58.086	0.000	0.000	0.000	0.000	0.000	0.000
91	A	89	VAL	0	-0.056	0.001	56.380	0.000	0.000	0.000	0.000	0.000	0.000
92	A	90	PRO	0	0.011	0.023	58.483	0.000	0.000	0.000	0.000	0.000	0.000
93	A	91	LYS	1	0.962	0.954	61.227	0.002	0.002	0.000	0.000	0.000	0.000
94	A	92	ASN	0	-0.001	0.015	61.069	0.001	0.001	0.000	0.000	0.000	0.000
95	A	93	ALA	0	-0.003	0.005	59.717	0.000	0.000	0.000	0.000	0.000	0.000
96	A	94	ASN	0	-0.015	-0.012	55.653	0.001	0.001	0.000	0.000	0.000	0.000
97	A	95	ARG	1	0.964	0.983	53.024	0.000	0.000	0.000	0.000	0.000	0.000
98	A	96	LYS	1	0.927	0.976	50.181	0.006	0.006	0.000	0.000	0.000	0.000
99	A	97	TYR	0	0.032	0.023	48.645	0.000	0.000	0.000	0.000	0.000	0.000
100	A	98	PHE	0	-0.002	0.005	49.297	0.000	0.000	0.000	0.000	0.000	0.000
101	A	99	TRP	0	0.016	0.017	41.012	0.001	0.001	0.000	0.000	0.000	0.000
102	A	100	ARG	1	0.907	0.960	45.792	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	101	ILE	0	0.038	0.036	43.681	0.000	0.000	0.000	0.000	0.000	0.000
104	A	102	TYR	0	0.017	-0.018	43.819	0.000	0.000	0.000	0.000	0.000	0.000
105	A	103	SER	0	-0.002	-0.004	44.601	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	104	ARG	1	0.931	0.950	44.689	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	105	GLY	0	0.025	0.015	44.408	0.001	0.001	0.000	0.000	0.000	0.000
108	A	106	GLU	-1	-0.878	-0.916	45.390	0.007	0.007	0.000	0.000	0.000	0.000
109	A	107	LEU	0	-0.076	-0.035	48.114	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	108	HIS	0	-0.081	-0.050	48.717	0.001	0.001	0.000	0.000	0.000	0.000
111	A	109	HIS	0	0.025	0.012	47.935	0.001	0.001	0.000	0.000	0.000	0.000
112	A	110	PHE	0	-0.012	-0.019	49.282	0.000	0.000	0.000	0.000	0.000	0.000
113	A	111	ILE	0	0.014	0.011	45.343	0.000	0.000	0.000	0.000	0.000	0.000
114	A	112	ASP	-1	-0.826	-0.941	49.151	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	113	GLY	0	0.031	0.001	49.344	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	114	PHE	0	-0.027	-0.006	50.305	0.000	0.000	0.000	0.000	0.000	0.000
117	A	115	ASN	0	0.005	-0.004	53.514	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	116	GLU	-1	-0.767	-0.852	52.236	-0.011	-0.011	0.000	0.000	0.000	0.000
119	A	117	GLU	-1	-0.862	-0.929	52.951	-0.010	-0.010	0.000	0.000	0.000	0.000
120	A	118	LYS	1	0.767	0.892	53.605	0.009	0.009	0.000	0.000	0.000	0.000
121	A	119	SER	0	0.004	-0.016	49.304	0.000	0.000	0.000	0.000	0.000	0.000
122	A	120	ASN	0	0.030	0.002	43.161	0.001	0.001	0.000	0.000	0.000	0.000
123	A	121	TRP	0	0.017	-0.017	38.265	0.001	0.001	0.000	0.000	0.000	0.000
124	A	122	MET	0	-0.066	-0.001	39.345	0.000	0.000	0.000	0.000	0.000	0.000
125	A	123	ARG	1	0.761	0.883	43.345	0.011	0.011	0.000	0.000	0.000	0.000
126	A	124	TYR	0	-0.063	-0.066	45.445	0.001	0.001	0.000	0.000	0.000	0.000
127	A	125	VAL	0	-0.064	-0.020	39.439	0.000	0.000	0.000	0.000	0.000	0.000
128	A	126	ASN	0	-0.050	-0.032	42.649	0.002	0.002	0.000	0.000	0.000	0.000
129	A	127	PRO	0	0.012	0.005	41.048	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	128	ALA	0	-0.041	-0.020	37.377	0.000	0.000	0.000	0.000	0.000	0.000
131	A	129	HIS	0	0.042	0.026	39.333	0.002	0.002	0.000	0.000	0.000	0.000
132	A	130	SER	0	-0.068	-0.058	37.333	0.002	0.002	0.000	0.000	0.000	0.000
133	A	131	PRO	0	0.068	0.016	33.049	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	132	ARG	1	0.815	0.890	32.389	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	133	GLU	-1	-0.800	-0.878	33.041	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	134	GLN	0	-0.009	0.011	33.090	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	135	ASN	0	-0.036	-0.034	31.475	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	136	LEU	0	0.044	0.028	31.645	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	137	ALA	0	0.017	0.018	32.027	0.003	0.003	0.000	0.000	0.000	0.000
140	A	138	ALA	0	-0.001	0.005	33.840	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	139	CYS	0	-0.010	-0.005	32.760	0.003	0.003	0.000	0.000	0.000	0.000
142	A	140	GLN	0	0.016	-0.004	36.508	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	141	ASN	0	-0.035	-0.010	33.519	0.000	0.000	0.000	0.000	0.000	0.000
144	A	142	GLY	0	0.035	0.014	37.405	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	143	MET	0	-0.049	-0.042	40.113	0.001	0.001	0.000	0.000	0.000	0.000
146	A	144	ASN	0	-0.009	0.012	40.351	0.001	0.001	0.000	0.000	0.000	0.000
147	A	145	ILE	0	0.023	0.010	39.662	0.001	0.001	0.000	0.000	0.000	0.000
148	A	146	TYR	0	-0.004	0.005	35.754	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	147	PHE	0	0.016	0.003	35.713	0.002	0.002	0.000	0.000	0.000	0.000
150	A	148	TYR	0	0.017	-0.017	30.050	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	149	THR	0	-0.014	-0.012	28.798	0.003	0.003	0.000	0.000	0.000	0.000
152	A	150	ILE	0	0.042	0.011	27.421	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	151	LYS	1	0.811	0.894	25.925	0.013	0.013	0.000	0.000	0.000	0.000
154	A	152	PRO	0	-0.005	0.003	24.530	0.001	0.001	0.000	0.000	0.000	0.000
155	A	153	ILE	0	0.004	0.016	27.360	0.005	0.005	0.000	0.000	0.000	0.000
156	A	154	PRO	0	-0.005	-0.005	29.479	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	155	ALA	0	0.029	0.028	31.476	0.003	0.003	0.000	0.000	0.000	0.000
158	A	156	ASN	0	-0.026	-0.015	34.559	0.002	0.002	0.000	0.000	0.000	0.000
159	A	157	GLN	0	-0.043	-0.014	33.819	0.004	0.004	0.000	0.000	0.000	0.000
160	A	158	GLU	-1	-0.748	-0.876	36.781	-0.013	-0.013	0.000	0.000	0.000	0.000
161	A	159	LEU	0	-0.040	-0.015	35.832	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	160	LEU	0	-0.015	-0.007	36.363	0.002	0.002	0.000	0.000	0.000	0.000
163	A	161	VAL	0	0.006	0.001	36.171	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	162	TRP	0	-0.026	-0.027	36.455	0.001	0.001	0.000	0.000	0.000	0.000
165	A	163	TYR	0	0.002	0.003	36.421	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	164	CYS	0	-0.016	0.012	33.151	0.001	0.001	0.000	0.000	0.000	0.000
167	A	165	ARG	1	0.976	0.994	30.029	-0.017	-0.017	0.000	0.000	0.000	0.000
168	A	166	ASP	-1	-0.800	-0.912	34.153	0.008	0.008	0.000	0.000	0.000	0.000
169	A	167	PHE	0	-0.059	-0.039	36.710	0.000	0.000	0.000	0.000	0.000	0.000
170	A	168	ALA	0	0.002	-0.011	38.203	0.000	0.000	0.000	0.000	0.000	0.000
171	A	169	GLU	-1	-0.838	-0.900	37.023	0.017	0.017	0.000	0.000	0.000	0.000
172	A	170	ARG	1	0.778	0.866	38.399	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	171	LEU	0	-0.084	-0.034	42.505	0.000	0.000	0.000	0.000	0.000	0.000
174	A	172	HIS	0	-0.067	-0.024	43.922	0.001	0.001	0.000	0.000	0.000	0.000
175	A	173	TYR	0	-0.061	-0.028	42.209	0.000	0.000	0.000	0.000	0.000	0.000
176	A	174	PRO	0	0.051	0.039	40.236	0.001	0.001	0.000	0.000	0.000	0.000
177	A	175	TYR	0	-0.042	-0.064	33.764	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	176	PRO	0	-0.006	-0.012	32.579	0.003	0.003	0.000	0.000	0.000	0.000
179	A	177	GLY	0	0.005	0.001	31.246	0.000	0.000	0.000	0.000	0.000	0.000
180	A	178	GLU	-1	-0.903	-0.934	31.956	0.018	0.018	0.000	0.000	0.000	0.000
181	A	179	LEU	0	-0.054	-0.023	31.351	0.002	0.002	0.000	0.000	0.000	0.000
182	A	180	THR	0	0.054	0.004	35.196	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	181	MET	0	0.037	-0.006	37.953	0.001	0.001	0.000	0.000	0.000	0.000
184	A	182	MET	0	0.014	0.019	38.001	0.001	0.001	0.000	0.000	0.000	0.000
185	A	183	ASN	0	0.006	0.019	33.027	0.000	0.000	0.000	0.000	0.000	0.000
186	A	184	LEU	0	0.011	0.010	34.884	0.003	0.003	0.000	0.000	0.000	0.000
187	A	185	THR	0	-0.045	-0.031	36.981	0.001	0.001	0.000	0.000	0.000	0.000
188	A	186	GLN	0	-0.079	-0.017	33.247	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-10:SER)