FMO DATABASE

FMODB ID: KG3G3

Calculation Name: 5N1I-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5N1I

Chain ID: A

ChEMBL ID:

UniProt ID: O53623

Base Structure: X-ray

Registration Date: 2023-09-20

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	190
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1858525.21119
FMO2-HF: Nuclear repulsion	1786783.132255
FMO2-HF: Total energy	-71742.078936
FMO2-MP2: Total energy	-71951.338979

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:12:SER)

Summations of interaction energy for fragment #1(A:12: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.
-6.988	-1.358	2.128	-3.285	-4.47	-0.014

Interaction energy analysis for fragmet #1(A:12:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.012 / q_NPA : -0.015

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	14	ALA	0	0.027	0.015	2.753	-3.484	-0.931	0.232	-1.212	-1.572	0.002
4	A	15	THR	0	0.003	-0.011	2.563	-3.023	-0.932	1.870	-1.739	-2.221	-0.014
5	A	16	ARG	1	0.880	0.949	4.198	1.891	2.119	0.000	-0.063	-0.165	0.000
6	A	17	GLU	-1	-0.875	-0.936	6.155	-0.128	-0.128	0.000	0.000	0.000	0.000
7	A	18	ALA	0	-0.002	0.008	7.348	0.266	0.266	0.000	0.000	0.000	0.000
8	A	19	LEU	0	-0.033	-0.011	6.917	0.232	0.232	0.000	0.000	0.000	0.000
9	A	20	ILE	0	0.020	0.012	9.998	0.146	0.146	0.000	0.000	0.000	0.000
10	A	21	THR	0	-0.010	-0.018	11.817	0.123	0.123	0.000	0.000	0.000	0.000
11	A	22	GLY	0	0.023	0.012	12.842	0.062	0.062	0.000	0.000	0.000	0.000
12	A	23	ALA	0	-0.020	-0.024	14.038	0.054	0.054	0.000	0.000	0.000	0.000
13	A	24	ARG	1	0.770	0.870	15.847	0.219	0.219	0.000	0.000	0.000	0.000
14	A	25	LYS	1	0.882	0.931	17.490	0.222	0.222	0.000	0.000	0.000	0.000
15	A	26	LEU	0	-0.020	-0.017	17.527	0.025	0.025	0.000	0.000	0.000	0.000
16	A	27	TRP	0	-0.032	-0.029	16.679	0.012	0.012	0.000	0.000	0.000	0.000
17	A	28	GLY	0	0.048	0.029	21.276	0.015	0.015	0.000	0.000	0.000	0.000
18	A	29	LEU	0	-0.091	-0.036	23.075	0.013	0.013	0.000	0.000	0.000	0.000
19	A	30	ARG	1	0.760	0.835	22.908	0.093	0.093	0.000	0.000	0.000	0.000
20	A	31	GLY	0	0.069	0.050	24.869	0.008	0.008	0.000	0.000	0.000	0.000
21	A	32	TYR	0	-0.017	-0.031	19.808	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	33	ALA	0	-0.042	-0.020	22.869	0.000	0.000	0.000	0.000	0.000	0.000
23	A	34	GLU	-1	-0.893	-0.934	25.352	-0.047	-0.047	0.000	0.000	0.000	0.000
24	A	35	VAL	0	-0.013	0.016	19.590	0.001	0.001	0.000	0.000	0.000	0.000
25	A	36	GLY	0	-0.002	-0.002	19.981	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	37	THR	0	0.036	-0.012	14.750	-0.009	-0.009	0.000	0.000	0.000	0.000
27	A	38	PRO	0	-0.027	-0.024	14.903	-0.014	-0.014	0.000	0.000	0.000	0.000
28	A	39	GLU	-1	-0.785	-0.855	16.034	-0.098	-0.098	0.000	0.000	0.000	0.000
29	A	40	ILE	0	0.033	0.021	12.811	-0.012	-0.012	0.000	0.000	0.000	0.000
30	A	41	ALA	0	-0.031	-0.009	11.502	-0.050	-0.050	0.000	0.000	0.000	0.000
31	A	42	THR	0	-0.038	-0.030	12.095	-0.027	-0.027	0.000	0.000	0.000	0.000
32	A	43	GLU	-1	-0.875	-0.914	14.679	-0.227	-0.227	0.000	0.000	0.000	0.000
33	A	44	ALA	0	0.031	0.025	9.888	-0.011	-0.011	0.000	0.000	0.000	0.000
34	A	45	GLY	0	-0.034	0.004	10.077	-0.088	-0.088	0.000	0.000	0.000	0.000
35	A	46	VAL	0	-0.052	-0.027	6.595	-0.037	-0.037	0.000	0.000	0.000	0.000
36	A	47	THR	0	0.032	0.007	8.807	0.087	0.087	0.000	0.000	0.000	0.000
37	A	48	ARG	1	1.026	0.987	9.503	-0.057	-0.057	0.000	0.000	0.000	0.000
38	A	49	GLY	0	0.009	0.013	10.373	-0.033	-0.033	0.000	0.000	0.000	0.000
39	A	50	ALA	0	0.003	0.007	5.122	0.262	0.262	0.000	0.000	0.000	0.000
40	A	51	MET	0	0.016	0.013	6.321	-0.092	-0.092	0.000	0.000	0.000	0.000
41	A	52	TYR	0	-0.034	-0.024	8.529	-0.085	-0.085	0.000	0.000	0.000	0.000
42	A	53	HIS	0	-0.038	-0.007	4.135	-0.935	-0.705	0.000	-0.037	-0.193	0.000
43	A	54	GLN	0	-0.031	0.006	3.630	-1.442	-0.914	0.026	-0.234	-0.319	-0.002
44	A	55	PHE	0	-0.003	0.004	7.075	-0.108	-0.108	0.000	0.000	0.000	0.000
45	A	56	ALA	0	0.022	0.013	10.871	0.059	0.059	0.000	0.000	0.000	0.000
46	A	57	ASP	-1	-0.865	-0.943	13.641	-0.028	-0.028	0.000	0.000	0.000	0.000
47	A	58	LYS	1	0.860	0.911	15.369	0.047	0.047	0.000	0.000	0.000	0.000
48	A	59	ALA	0	0.064	0.031	17.205	-0.026	-0.026	0.000	0.000	0.000	0.000
49	A	60	ALA	0	-0.070	-0.037	14.239	-0.012	-0.012	0.000	0.000	0.000	0.000
50	A	61	LEU	0	0.013	0.011	11.397	-0.024	-0.024	0.000	0.000	0.000	0.000
51	A	62	PHE	0	-0.003	-0.007	14.261	-0.027	-0.027	0.000	0.000	0.000	0.000
52	A	63	ARG	1	0.946	0.980	16.639	0.111	0.111	0.000	0.000	0.000	0.000
53	A	64	ASP	-1	-0.789	-0.902	11.765	-0.440	-0.440	0.000	0.000	0.000	0.000
54	A	65	VAL	0	-0.047	-0.019	15.293	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	66	VAL	0	-0.017	-0.008	16.980	0.015	0.015	0.000	0.000	0.000	0.000
56	A	67	GLU	-1	-0.821	-0.891	17.084	-0.167	-0.167	0.000	0.000	0.000	0.000
57	A	68	VAL	0	-0.024	-0.009	14.879	0.014	0.014	0.000	0.000	0.000	0.000
58	A	69	VAL	0	-0.001	-0.004	18.265	0.018	0.018	0.000	0.000	0.000	0.000
59	A	70	GLU	-1	-0.881	-0.949	21.413	-0.080	-0.080	0.000	0.000	0.000	0.000
60	A	71	GLN	0	-0.040	-0.014	17.570	0.018	0.018	0.000	0.000	0.000	0.000
61	A	72	ASP	-1	-0.798	-0.884	21.075	-0.141	-0.141	0.000	0.000	0.000	0.000
62	A	73	VAL	0	-0.027	-0.011	23.519	0.014	0.014	0.000	0.000	0.000	0.000
63	A	74	MET	0	0.005	-0.001	26.122	0.012	0.012	0.000	0.000	0.000	0.000
64	A	75	ALA	0	-0.006	0.003	25.034	0.008	0.008	0.000	0.000	0.000	0.000
65	A	76	ARG	1	0.856	0.906	27.017	0.076	0.076	0.000	0.000	0.000	0.000
66	A	77	MET	0	0.007	0.007	28.817	0.006	0.006	0.000	0.000	0.000	0.000
67	A	78	ALA	0	-0.001	0.001	30.140	0.005	0.005	0.000	0.000	0.000	0.000
68	A	79	THR	0	-0.056	-0.032	29.375	0.004	0.004	0.000	0.000	0.000	0.000
69	A	80	LEU	0	-0.023	-0.014	32.031	0.004	0.004	0.000	0.000	0.000	0.000
70	A	81	VAL	0	-0.006	0.003	34.829	0.004	0.004	0.000	0.000	0.000	0.000
71	A	82	ALA	0	-0.025	0.003	34.657	0.003	0.003	0.000	0.000	0.000	0.000
72	A	83	ALA	0	-0.017	-0.005	35.669	0.002	0.002	0.000	0.000	0.000	0.000
73	A	84	SER	0	-0.074	-0.050	37.574	0.002	0.002	0.000	0.000	0.000	0.000
74	A	85	GLY	0	-0.007	0.005	40.641	0.002	0.002	0.000	0.000	0.000	0.000
75	A	86	ALA	0	-0.037	-0.011	41.762	0.002	0.002	0.000	0.000	0.000	0.000
76	A	87	ALA	0	0.021	0.009	43.237	0.000	0.000	0.000	0.000	0.000	0.000
77	A	88	THR	0	-0.055	-0.041	46.059	0.001	0.001	0.000	0.000	0.000	0.000
78	A	89	PRO	0	0.066	0.015	43.753	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	90	ALA	0	0.010	0.010	44.115	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	91	ASP	-1	-0.847	-0.913	45.438	-0.026	-0.026	0.000	0.000	0.000	0.000
81	A	92	ALA	0	0.021	0.020	40.359	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	93	ILE	0	-0.013	-0.003	40.613	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	94	ARG	1	0.755	0.853	41.630	0.023	0.023	0.000	0.000	0.000	0.000
84	A	95	ALA	0	0.015	0.017	39.853	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	96	ALA	0	0.024	0.001	37.221	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	97	VAL	0	-0.012	-0.003	37.284	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	98	ASP	-1	-0.837	-0.906	38.831	-0.037	-0.037	0.000	0.000	0.000	0.000
88	A	99	ALA	0	0.018	0.001	34.796	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	100	TRP	0	0.048	0.018	30.613	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	101	LEU	0	-0.004	0.010	34.471	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	102	GLU	-1	-0.914	-0.939	34.064	-0.055	-0.055	0.000	0.000	0.000	0.000
92	A	103	VAL	0	-0.001	-0.008	29.315	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	104	SER	0	-0.010	-0.016	30.550	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	105	GLY	0	-0.067	-0.057	32.278	0.001	0.001	0.000	0.000	0.000	0.000
95	A	106	ASP	-1	-0.893	-0.937	27.962	-0.087	-0.087	0.000	0.000	0.000	0.000
96	A	107	PRO	0	-0.027	-0.025	29.204	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	108	GLU	-1	-0.805	-0.882	22.010	-0.150	-0.150	0.000	0.000	0.000	0.000
98	A	109	VAL	0	0.019	0.006	25.609	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	110	ARG	1	0.857	0.929	27.100	0.060	0.060	0.000	0.000	0.000	0.000
100	A	111	GLN	0	-0.056	-0.037	25.813	0.008	0.008	0.000	0.000	0.000	0.000
101	A	112	LEU	0	0.025	0.002	21.055	0.001	0.001	0.000	0.000	0.000	0.000
102	A	113	ILE	0	0.018	0.006	23.580	0.000	0.000	0.000	0.000	0.000	0.000
103	A	114	LEU	0	-0.030	-0.016	26.708	0.006	0.006	0.000	0.000	0.000	0.000
104	A	115	LEU	0	-0.045	-0.020	29.219	0.006	0.006	0.000	0.000	0.000	0.000
105	A	116	ASP	-1	-0.786	-0.890	24.739	-0.081	-0.081	0.000	0.000	0.000	0.000
106	A	117	ALA	0	-0.012	0.001	24.727	0.002	0.002	0.000	0.000	0.000	0.000
107	A	118	PRO	0	-0.011	-0.001	25.796	0.003	0.003	0.000	0.000	0.000	0.000
108	A	119	VAL	0	-0.039	-0.015	28.212	0.005	0.005	0.000	0.000	0.000	0.000
109	A	120	VAL	0	-0.062	-0.026	22.014	0.005	0.005	0.000	0.000	0.000	0.000
110	A	121	LEU	0	-0.037	-0.021	21.580	0.001	0.001	0.000	0.000	0.000	0.000
111	A	122	GLY	0	0.012	0.024	24.902	0.006	0.006	0.000	0.000	0.000	0.000
112	A	123	TRP	0	0.040	-0.002	28.444	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	124	ALA	0	-0.016	-0.015	29.462	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	125	GLY	0	0.048	0.023	25.809	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	126	PHE	0	0.017	0.008	26.051	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	127	ARG	1	0.917	0.962	27.547	0.036	0.036	0.000	0.000	0.000	0.000
117	A	128	ASP	-1	-0.960	-0.976	25.283	-0.066	-0.066	0.000	0.000	0.000	0.000
118	A	129	VAL	0	0.006	0.010	22.921	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	130	ALA	0	0.072	0.034	25.599	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	131	GLN	0	-0.031	-0.010	28.671	0.005	0.005	0.000	0.000	0.000	0.000
121	A	132	ARG	1	0.807	0.897	20.317	0.120	0.120	0.000	0.000	0.000	0.000
122	A	133	TYR	0	-0.031	-0.014	20.536	0.000	0.000	0.000	0.000	0.000	0.000
123	A	134	SER	0	0.031	0.004	27.416	0.005	0.005	0.000	0.000	0.000	0.000
124	A	135	LEU	0	-0.045	-0.015	31.187	0.005	0.005	0.000	0.000	0.000	0.000
125	A	136	GLY	0	0.041	0.019	31.720	0.004	0.004	0.000	0.000	0.000	0.000
126	A	137	MET	0	0.073	0.035	32.286	0.003	0.003	0.000	0.000	0.000	0.000
127	A	138	THR	0	-0.023	-0.022	33.904	0.004	0.004	0.000	0.000	0.000	0.000
128	A	139	GLU	-1	-0.881	-0.976	36.222	-0.032	-0.032	0.000	0.000	0.000	0.000
129	A	140	GLN	0	-0.067	-0.025	35.264	0.000	0.000	0.000	0.000	0.000	0.000
130	A	141	LEU	0	0.025	0.010	37.288	0.003	0.003	0.000	0.000	0.000	0.000
131	A	142	ILE	0	0.007	0.011	40.067	0.002	0.002	0.000	0.000	0.000	0.000
132	A	143	THR	0	-0.061	-0.044	40.659	0.003	0.003	0.000	0.000	0.000	0.000
133	A	144	GLU	-1	-0.913	-0.959	39.722	-0.029	-0.029	0.000	0.000	0.000	0.000
134	A	145	ALA	0	0.033	0.017	43.755	0.001	0.001	0.000	0.000	0.000	0.000
135	A	146	ILE	0	-0.054	-0.022	45.537	0.002	0.002	0.000	0.000	0.000	0.000
136	A	147	ARG	1	0.889	0.951	44.583	0.022	0.022	0.000	0.000	0.000	0.000
137	A	148	ALA	0	-0.015	-0.005	47.850	0.001	0.001	0.000	0.000	0.000	0.000
138	A	149	GLY	0	0.010	0.016	49.674	0.001	0.001	0.000	0.000	0.000	0.000
139	A	150	GLN	0	0.006	-0.004	48.385	0.000	0.000	0.000	0.000	0.000	0.000
140	A	151	LEU	0	0.028	0.014	46.049	0.000	0.000	0.000	0.000	0.000	0.000
141	A	152	ALA	0	0.026	0.022	50.059	0.000	0.000	0.000	0.000	0.000	0.000
142	A	153	ARG	1	0.993	0.988	49.837	0.015	0.015	0.000	0.000	0.000	0.000
143	A	154	GLN	0	-0.018	-0.009	47.158	0.001	0.001	0.000	0.000	0.000	0.000
144	A	155	PRO	0	-0.018	-0.013	45.566	0.000	0.000	0.000	0.000	0.000	0.000
145	A	156	VAL	0	0.072	0.023	40.391	0.000	0.000	0.000	0.000	0.000	0.000
146	A	157	ARG	1	0.980	1.008	35.184	0.031	0.031	0.000	0.000	0.000	0.000
147	A	158	PRO	0	-0.021	-0.028	40.483	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	159	LEU	0	0.026	0.034	42.909	0.000	0.000	0.000	0.000	0.000	0.000
149	A	160	ALA	0	0.041	0.012	38.005	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	161	GLN	0	-0.020	-0.012	35.882	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	162	VAL	0	-0.012	-0.001	39.091	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	163	LEU	0	-0.013	-0.008	40.584	0.000	0.000	0.000	0.000	0.000	0.000
153	A	164	ILE	0	0.017	0.009	34.497	0.000	0.000	0.000	0.000	0.000	0.000
154	A	165	GLY	0	0.026	0.017	37.314	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	166	ALA	0	-0.011	-0.002	38.977	0.000	0.000	0.000	0.000	0.000	0.000
156	A	167	LEU	0	-0.018	-0.020	37.520	0.000	0.000	0.000	0.000	0.000	0.000
157	A	168	ASP	-1	-0.889	-0.941	34.143	-0.054	-0.054	0.000	0.000	0.000	0.000
158	A	169	GLU	-1	-0.940	-0.966	36.314	-0.037	-0.037	0.000	0.000	0.000	0.000
159	A	170	ALA	0	-0.045	-0.024	39.133	0.000	0.000	0.000	0.000	0.000	0.000
160	A	171	ALA	0	-0.009	-0.007	34.624	0.000	0.000	0.000	0.000	0.000	0.000
161	A	172	MET	0	0.028	0.017	34.166	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	173	PHE	0	0.001	0.014	36.598	0.001	0.001	0.000	0.000	0.000	0.000
163	A	174	ILE	0	-0.060	-0.039	37.921	0.001	0.001	0.000	0.000	0.000	0.000
164	A	175	ALA	0	-0.039	-0.015	34.174	0.000	0.000	0.000	0.000	0.000	0.000
165	A	176	THR	0	-0.023	-0.019	36.141	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	177	ALA	0	0.006	0.019	38.282	0.002	0.002	0.000	0.000	0.000	0.000
167	A	178	ASP	-1	-0.895	-0.944	40.940	-0.030	-0.030	0.000	0.000	0.000	0.000
168	A	179	ASP	-1	-0.885	-0.954	43.010	-0.032	-0.032	0.000	0.000	0.000	0.000
169	A	180	PRO	0	0.035	0.009	38.944	0.000	0.000	0.000	0.000	0.000	0.000
170	A	181	LYS	1	0.926	0.959	37.946	0.044	0.044	0.000	0.000	0.000	0.000
171	A	182	ARG	1	0.829	0.879	42.679	0.026	0.026	0.000	0.000	0.000	0.000
172	A	183	ALA	0	0.056	0.045	42.408	0.001	0.001	0.000	0.000	0.000	0.000
173	A	184	ARG	1	0.918	0.988	36.120	0.048	0.048	0.000	0.000	0.000	0.000
174	A	185	ARG	1	0.902	0.962	42.127	0.030	0.030	0.000	0.000	0.000	0.000
175	A	186	GLU	-1	-0.832	-0.900	45.369	-0.025	-0.025	0.000	0.000	0.000	0.000
176	A	187	THR	0	0.039	0.005	42.300	0.001	0.001	0.000	0.000	0.000	0.000
177	A	188	ARG	1	0.883	0.940	39.660	0.038	0.038	0.000	0.000	0.000	0.000
178	A	189	GLN	0	-0.002	0.014	44.601	0.002	0.002	0.000	0.000	0.000	0.000
179	A	190	VAL	0	-0.001	-0.001	47.151	0.001	0.001	0.000	0.000	0.000	0.000
180	A	191	LEU	0	0.035	0.017	41.700	0.001	0.001	0.000	0.000	0.000	0.000
181	A	192	ARG	1	0.883	0.946	44.758	0.030	0.030	0.000	0.000	0.000	0.000
182	A	193	ARG	1	0.875	0.913	47.610	0.022	0.022	0.000	0.000	0.000	0.000
183	A	194	LEU	0	0.003	0.013	45.958	0.001	0.001	0.000	0.000	0.000	0.000
184	A	195	ILE	0	0.015	0.007	43.953	0.001	0.001	0.000	0.000	0.000	0.000
185	A	196	ASP	-1	-0.813	-0.919	47.913	-0.024	-0.024	0.000	0.000	0.000	0.000
186	A	197	GLY	0	-0.053	-0.006	51.076	0.001	0.001	0.000	0.000	0.000	0.000
187	A	198	MET	0	-0.072	-0.034	48.532	0.000	0.000	0.000	0.000	0.000	0.000
188	A	199	LEU	0	-0.041	-0.009	46.457	0.000	0.000	0.000	0.000	0.000	0.000
189	A	200	ASN	0	-0.051	-0.016	50.891	0.001	0.001	0.000	0.000	0.000	0.000
190	A	201	GLY	0	0.002	0.005	50.812	-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:12:SER)