FMO DATABASE

FMODB ID: 6N99Z

Calculation Name: 2NM0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2NM0

Chain ID: A

ChEMBL ID:

UniProt ID: Q9S274

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	224
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2497295.886449
FMO2-HF: Nuclear repulsion	2414338.720773
FMO2-HF: Total energy	-82957.165676
FMO2-MP2: Total energy	-83199.725013

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:1:MET)

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

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.
-0.378	0.97	-0.007	-0.598	-0.743	0.002

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.014 / q_NPA : -0.020

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	3	ARG	1	0.820	0.876	3.839	1.453	2.801	-0.007	-0.598	-0.743	0.002
4	A	4	SER	0	-0.066	-0.023	6.017	0.245	0.245	0.000	0.000	0.000	0.000
5	A	5	VAL	0	-0.015	-0.012	9.433	-0.023	-0.023	0.000	0.000	0.000	0.000
6	A	6	LEU	0	0.010	0.014	12.014	0.046	0.046	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.005	-0.008	15.573	-0.003	-0.003	0.000	0.000	0.000	0.000
8	A	8	THR	0	0.029	0.006	18.100	0.010	0.010	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.020	0.009	21.777	-0.001	-0.001	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.021	0.000	20.110	0.000	0.000	0.000	0.000	0.000	0.000
11	A	11	ASN	0	0.033	0.011	20.844	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.977	0.985	23.405	0.022	0.022	0.000	0.000	0.000	0.000
13	A	13	GLY	0	-0.006	-0.004	24.357	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	14	ILE	0	0.074	0.025	22.119	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.036	0.023	20.998	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.020	0.005	19.421	-0.009	-0.009	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.031	0.010	18.599	-0.009	-0.009	0.000	0.000	0.000	0.000
18	A	18	ILE	0	-0.028	-0.019	16.004	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.004	0.005	14.883	-0.020	-0.020	0.000	0.000	0.000	0.000
20	A	20	ARG	1	0.907	0.935	13.898	0.034	0.034	0.000	0.000	0.000	0.000
21	A	21	ALA	0	0.032	0.042	13.452	-0.014	-0.014	0.000	0.000	0.000	0.000
22	A	22	PHE	0	-0.073	-0.057	9.607	0.018	0.018	0.000	0.000	0.000	0.000
23	A	23	ALA	0	0.020	0.017	8.941	-0.098	-0.098	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.918	-0.955	9.654	-0.158	-0.158	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.119	-0.054	7.431	0.024	0.024	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.024	0.021	5.338	-0.101	-0.101	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.817	-0.862	5.578	-1.576	-1.576	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.914	0.966	6.394	-0.105	-0.105	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.014	-0.003	9.837	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.031	0.026	12.834	0.039	0.039	0.000	0.000	0.000	0.000
31	A	31	ILE	0	-0.026	-0.020	16.296	-0.018	-0.018	0.000	0.000	0.000	0.000
32	A	32	THR	0	0.026	0.023	19.362	0.008	0.008	0.000	0.000	0.000	0.000
33	A	33	TYR	0	-0.050	-0.035	22.963	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.927	0.971	25.964	0.009	0.009	0.000	0.000	0.000	0.000
35	A	35	SER	0	-0.045	-0.037	29.757	0.002	0.002	0.000	0.000	0.000	0.000
36	A	36	GLY	0	-0.008	-0.011	29.636	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.911	-0.950	27.288	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	38	PRO	0	-0.042	-0.018	23.022	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	39	PRO	0	-0.025	-0.014	21.089	0.001	0.001	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.839	-0.928	20.628	-0.018	-0.018	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.004	0.005	16.873	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	42	PHE	0	-0.038	-0.019	14.828	-0.011	-0.011	0.000	0.000	0.000	0.000
43	A	43	LEU	0	0.031	0.033	16.310	0.010	0.010	0.000	0.000	0.000	0.000
44	A	44	ALA	0	-0.012	-0.008	18.103	-0.011	-0.011	0.000	0.000	0.000	0.000
45	A	45	VAL	0	0.049	0.027	20.604	0.006	0.006	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.919	0.962	23.414	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	47	CYS	0	-0.030	-0.026	25.173	0.002	0.002	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.818	-0.883	28.060	-0.009	-0.009	0.000	0.000	0.000	0.000
49	A	49	ILE	0	0.020	-0.006	24.815	0.001	0.001	0.000	0.000	0.000	0.000
50	A	50	THR	0	-0.014	-0.028	27.814	0.000	0.000	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.820	-0.874	30.368	0.005	0.005	0.000	0.000	0.000	0.000
52	A	52	THR	0	-0.008	-0.036	28.789	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.860	-0.922	28.000	0.011	0.011	0.000	0.000	0.000	0.000
54	A	54	GLN	0	-0.045	-0.039	28.196	0.001	0.001	0.000	0.000	0.000	0.000
55	A	55	VAL	0	-0.025	-0.003	23.593	0.000	0.000	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.763	-0.841	23.506	0.019	0.019	0.000	0.000	0.000	0.000
57	A	57	GLN	0	0.034	0.007	23.462	0.005	0.005	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.035	0.026	22.327	0.005	0.005	0.000	0.000	0.000	0.000
59	A	59	TYR	0	-0.043	-0.059	17.552	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.845	0.932	18.699	-0.026	-0.026	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.845	-0.918	19.539	0.038	0.038	0.000	0.000	0.000	0.000
62	A	62	ILE	0	-0.003	-0.015	14.980	0.010	0.010	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.878	-0.912	14.783	0.045	0.045	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.963	-0.981	14.965	0.114	0.114	0.000	0.000	0.000	0.000
65	A	65	THR	0	-0.072	-0.020	15.215	0.025	0.025	0.000	0.000	0.000	0.000
66	A	66	HIS	0	-0.021	-0.023	11.307	0.084	0.084	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.033	0.024	10.156	0.076	0.076	0.000	0.000	0.000	0.000
68	A	68	PRO	0	-0.047	-0.035	11.300	-0.059	-0.059	0.000	0.000	0.000	0.000
69	A	69	VAL	0	0.001	0.000	11.041	-0.027	-0.027	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.838	-0.918	6.211	-0.703	-0.703	0.000	0.000	0.000	0.000
71	A	71	VAL	0	-0.037	-0.023	9.805	0.013	0.013	0.000	0.000	0.000	0.000
72	A	72	LEU	0	0.001	0.012	12.482	0.012	0.012	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.036	-0.021	14.841	0.011	0.011	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.018	0.010	18.262	0.004	0.004	0.000	0.000	0.000	0.000
75	A	75	ASN	0	-0.029	-0.022	21.827	0.006	0.006	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.003	0.011	23.533	0.003	0.003	0.000	0.000	0.000	0.000
77	A	77	GLY	0	0.015	0.016	26.653	0.003	0.003	0.000	0.000	0.000	0.000
78	A	78	VAL	0	-0.031	-0.010	28.579	0.000	0.000	0.000	0.000	0.000	0.000
79	A	79	THR	0	-0.049	-0.040	28.407	0.000	0.000	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.844	0.896	30.017	0.013	0.013	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.758	-0.886	32.802	-0.009	-0.009	0.000	0.000	0.000	0.000
82	A	82	GLN	0	0.064	0.044	32.397	0.000	0.000	0.000	0.000	0.000	0.000
83	A	83	LEU	0	0.063	0.059	34.906	0.001	0.001	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.072	-0.052	35.745	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	MET	0	-0.010	0.006	38.342	0.000	0.000	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.819	0.901	39.752	0.008	0.008	0.000	0.000	0.000	0.000
87	A	87	MET	0	0.008	0.005	40.051	0.000	0.000	0.000	0.000	0.000	0.000
88	A	88	SER	0	0.007	0.013	44.034	0.000	0.000	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.763	-0.908	42.774	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.891	-0.960	43.153	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.845	-0.897	44.836	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	92	PHE	0	-0.035	-0.018	35.681	0.000	0.000	0.000	0.000	0.000	0.000
93	A	93	THR	0	0.014	0.008	39.299	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	94	SER	0	-0.035	-0.020	39.062	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	95	VAL	0	0.027	0.016	35.089	0.000	0.000	0.000	0.000	0.000	0.000
96	A	96	VAL	0	-0.037	-0.012	34.887	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.907	-0.970	34.368	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.015	0.002	34.084	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	99	ASN	0	-0.050	-0.032	30.558	0.000	0.000	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.019	0.004	29.576	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	101	THR	0	0.023	0.020	29.758	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	102	GLY	0	0.025	0.006	28.639	0.000	0.000	0.000	0.000	0.000	0.000
103	A	103	THR	0	-0.033	-0.030	24.808	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	104	PHE	0	-0.019	-0.020	25.106	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.891	0.947	26.004	0.003	0.003	0.000	0.000	0.000	0.000
106	A	106	VAL	0	0.004	0.004	21.780	0.001	0.001	0.000	0.000	0.000	0.000
107	A	107	VAL	0	0.015	0.019	21.062	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	108	LYS	1	0.888	0.952	21.342	0.011	0.011	0.000	0.000	0.000	0.000
109	A	109	ARG	1	0.696	0.807	18.953	-0.013	-0.013	0.000	0.000	0.000	0.000
110	A	110	ALA	0	0.022	0.011	17.094	0.004	0.004	0.000	0.000	0.000	0.000
111	A	111	ASN	0	0.033	-0.004	17.368	-0.009	-0.009	0.000	0.000	0.000	0.000
112	A	112	ARG	1	0.870	0.945	18.894	-0.013	-0.013	0.000	0.000	0.000	0.000
113	A	113	ALA	0	-0.008	-0.015	14.945	0.007	0.007	0.000	0.000	0.000	0.000
114	A	114	MET	0	0.022	0.028	13.762	0.004	0.004	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.005	-0.012	15.213	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.884	0.943	16.540	-0.026	-0.026	0.000	0.000	0.000	0.000
117	A	117	ALA	0	-0.001	0.015	11.457	0.012	0.012	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.889	0.951	12.917	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.910	0.933	7.773	0.211	0.211	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.031	0.016	12.484	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	121	ARG	1	0.779	0.904	11.779	0.079	0.079	0.000	0.000	0.000	0.000
122	A	122	VAL	0	0.052	0.030	14.564	-0.012	-0.012	0.000	0.000	0.000	0.000
123	A	123	VAL	0	-0.028	-0.020	16.552	0.013	0.013	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.018	-0.009	19.294	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	125	ILE	0	0.001	0.004	19.975	0.003	0.003	0.000	0.000	0.000	0.000
126	A	126	SER	0	0.059	0.018	24.064	0.001	0.001	0.000	0.000	0.000	0.000
127	A	127	SER	0	-0.006	-0.026	27.294	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	128	VAL	0	-0.022	0.004	27.947	0.001	0.001	0.000	0.000	0.000	0.000
129	A	129	VAL	0	-0.022	0.002	30.070	0.001	0.001	0.000	0.000	0.000	0.000
130	A	130	GLY	0	0.018	-0.001	33.466	0.000	0.000	0.000	0.000	0.000	0.000
131	A	131	LEU	0	-0.053	-0.020	36.407	0.000	0.000	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.023	-0.007	37.309	0.000	0.000	0.000	0.000	0.000	0.000
133	A	133	GLY	0	0.052	0.036	41.630	0.000	0.000	0.000	0.000	0.000	0.000
134	A	134	SER	0	0.016	-0.009	43.599	0.000	0.000	0.000	0.000	0.000	0.000
135	A	135	ALA	0	0.061	0.040	44.130	0.000	0.000	0.000	0.000	0.000	0.000
136	A	136	GLY	0	0.014	0.004	40.963	0.000	0.000	0.000	0.000	0.000	0.000
137	A	137	GLN	0	-0.060	-0.054	39.471	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	138	ALA	0	0.006	0.009	39.505	0.000	0.000	0.000	0.000	0.000	0.000
139	A	139	ASN	0	0.015	0.002	38.455	0.000	0.000	0.000	0.000	0.000	0.000
140	A	140	TYR	0	0.008	0.000	31.803	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	141	ALA	0	-0.015	-0.011	34.853	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	142	ALA	0	0.008	0.006	35.799	0.000	0.000	0.000	0.000	0.000	0.000
143	A	143	SER	0	0.006	0.011	32.305	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.934	0.961	30.385	0.009	0.009	0.000	0.000	0.000	0.000
145	A	145	ALA	0	0.008	0.006	30.927	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.053	0.034	32.481	0.000	0.000	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.001	0.003	26.738	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.022	-0.010	27.654	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.004	-0.008	28.935	0.000	0.000	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.013	-0.004	25.144	0.000	0.000	0.000	0.000	0.000	0.000
151	A	151	ALA	0	0.021	0.005	24.440	0.000	0.000	0.000	0.000	0.000	0.000
152	A	152	ARG	1	0.894	0.926	25.342	0.009	0.009	0.000	0.000	0.000	0.000
153	A	153	SER	0	-0.020	-0.007	27.857	0.001	0.001	0.000	0.000	0.000	0.000
154	A	154	LEU	0	-0.013	0.012	23.276	0.001	0.001	0.000	0.000	0.000	0.000
155	A	155	ALA	0	0.000	0.005	23.507	0.000	0.000	0.000	0.000	0.000	0.000
156	A	156	ARG	1	0.920	0.958	24.540	0.009	0.009	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.921	-0.951	26.537	-0.011	-0.011	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.035	-0.027	21.179	0.001	0.001	0.000	0.000	0.000	0.000
159	A	159	GLY	0	0.041	0.038	23.436	0.001	0.001	0.000	0.000	0.000	0.000
160	A	160	SER	0	-0.025	-0.011	22.024	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	161	ARG	1	0.874	0.911	19.074	0.012	0.012	0.000	0.000	0.000	0.000
162	A	162	ASN	0	-0.040	-0.018	15.219	0.000	0.000	0.000	0.000	0.000	0.000
163	A	163	ILE	0	0.001	0.018	15.116	-0.017	-0.017	0.000	0.000	0.000	0.000
164	A	164	THR	0	-0.045	-0.012	16.588	0.006	0.006	0.000	0.000	0.000	0.000
165	A	165	PHE	0	0.049	0.011	18.181	-0.010	-0.010	0.000	0.000	0.000	0.000
166	A	166	ASN	0	-0.031	-0.025	18.857	0.012	0.012	0.000	0.000	0.000	0.000
167	A	167	VAL	0	0.009	0.008	21.857	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	168	VAL	0	0.023	0.024	20.466	0.004	0.004	0.000	0.000	0.000	0.000
169	A	169	ALA	0	-0.021	-0.027	23.770	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	170	PRO	0	-0.005	0.004	24.949	0.002	0.002	0.000	0.000	0.000	0.000
171	A	171	GLY	0	0.065	0.031	27.286	0.001	0.001	0.000	0.000	0.000	0.000
172	A	172	PHE	0	-0.003	0.007	30.514	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	173	VAL	0	-0.010	-0.015	25.997	0.000	0.000	0.000	0.000	0.000	0.000
174	A	174	ASP	-1	-0.822	-0.868	28.914	-0.013	-0.013	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.035	-0.010	27.542	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	185	GLN	0	0.060	0.013	41.878	0.000	0.000	0.000	0.000	0.000	0.000
177	A	186	ARG	1	0.867	0.883	33.350	0.011	0.011	0.000	0.000	0.000	0.000
178	A	187	ALA	0	0.034	0.009	39.107	0.000	0.000	0.000	0.000	0.000	0.000
179	A	188	ASN	0	-0.010	0.000	41.411	0.000	0.000	0.000	0.000	0.000	0.000
180	A	189	ILE	0	-0.015	0.011	37.085	0.000	0.000	0.000	0.000	0.000	0.000
181	A	190	VAL	0	-0.008	-0.005	35.646	0.000	0.000	0.000	0.000	0.000	0.000
182	A	191	SER	0	-0.052	-0.014	38.141	0.000	0.000	0.000	0.000	0.000	0.000
183	A	192	GLN	0	0.028	0.010	38.553	0.000	0.000	0.000	0.000	0.000	0.000
184	A	193	VAL	0	-0.055	-0.023	33.576	0.000	0.000	0.000	0.000	0.000	0.000
185	A	194	PRO	0	0.015	0.018	35.644	0.000	0.000	0.000	0.000	0.000	0.000
186	A	195	LEU	0	-0.032	-0.020	30.300	0.000	0.000	0.000	0.000	0.000	0.000
187	A	196	GLY	0	0.003	0.022	34.479	0.000	0.000	0.000	0.000	0.000	0.000
188	A	197	ARG	1	0.750	0.829	26.959	0.006	0.006	0.000	0.000	0.000	0.000
189	A	198	TYR	0	0.025	0.011	31.053	0.000	0.000	0.000	0.000	0.000	0.000
190	A	199	ALA	0	-0.004	-0.002	26.323	0.000	0.000	0.000	0.000	0.000	0.000
191	A	200	ARG	1	0.935	0.955	23.096	0.009	0.009	0.000	0.000	0.000	0.000
192	A	201	PRO	0	0.028	0.008	22.668	0.001	0.001	0.000	0.000	0.000	0.000
193	A	202	GLU	-1	-0.844	-0.938	19.368	-0.028	-0.028	0.000	0.000	0.000	0.000
194	A	203	GLU	-1	-0.774	-0.840	19.263	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	204	ILE	0	-0.001	-0.002	20.944	0.003	0.003	0.000	0.000	0.000	0.000
196	A	205	ALA	0	0.021	0.006	16.549	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	206	ALA	0	0.014	0.011	15.883	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	207	THR	0	0.000	0.005	16.282	0.015	0.015	0.000	0.000	0.000	0.000
199	A	208	VAL	0	-0.007	-0.005	15.578	0.003	0.003	0.000	0.000	0.000	0.000
200	A	209	ARG	1	0.941	0.972	7.850	-0.038	-0.038	0.000	0.000	0.000	0.000
201	A	210	PHE	0	0.002	0.016	12.639	0.013	0.013	0.000	0.000	0.000	0.000
202	A	211	LEU	0	0.016	0.008	14.424	0.009	0.009	0.000	0.000	0.000	0.000
203	A	212	ALA	0	-0.012	-0.013	11.829	-0.009	-0.009	0.000	0.000	0.000	0.000
204	A	213	SER	0	-0.031	-0.017	9.859	-0.047	-0.047	0.000	0.000	0.000	0.000
205	A	214	ASP	-1	-0.768	-0.884	8.380	-0.048	-0.048	0.000	0.000	0.000	0.000
206	A	215	ASP	-1	-0.888	-0.928	11.015	0.209	0.209	0.000	0.000	0.000	0.000
207	A	216	ALA	0	-0.058	-0.016	13.814	-0.025	-0.025	0.000	0.000	0.000	0.000
208	A	217	SER	0	-0.034	-0.026	13.951	-0.024	-0.024	0.000	0.000	0.000	0.000
209	A	218	TYR	0	-0.031	-0.013	15.760	-0.011	-0.011	0.000	0.000	0.000	0.000
210	A	219	ILE	0	-0.008	0.013	18.745	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	220	THR	0	0.046	0.010	19.523	-0.009	-0.009	0.000	0.000	0.000	0.000
212	A	221	GLY	0	0.007	0.018	21.992	0.003	0.003	0.000	0.000	0.000	0.000
213	A	222	ALA	0	-0.003	0.011	23.379	0.003	0.003	0.000	0.000	0.000	0.000
214	A	223	VAL	0	-0.008	-0.020	24.565	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	224	ILE	0	0.018	0.004	21.349	0.002	0.002	0.000	0.000	0.000	0.000
216	A	225	PRO	0	-0.012	0.010	25.347	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	226	VAL	0	-0.002	-0.004	22.947	0.002	0.002	0.000	0.000	0.000	0.000
218	A	227	ASP	-1	-0.821	-0.938	26.377	-0.008	-0.008	0.000	0.000	0.000	0.000
219	A	228	GLY	0	0.018	0.012	29.469	0.000	0.000	0.000	0.000	0.000	0.000
220	A	229	GLY	0	0.040	0.007	31.319	0.000	0.000	0.000	0.000	0.000	0.000
221	A	230	LEU	0	-0.070	-0.033	33.391	0.000	0.000	0.000	0.000	0.000	0.000
222	A	231	GLY	0	0.007	-0.002	33.956	0.000	0.000	0.000	0.000	0.000	0.000
223	A	232	MET	0	-0.083	-0.028	34.398	0.000	0.000	0.000	0.000	0.000	0.000
224	A	233	GLY	0	0.000	0.011	35.652	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:1:MET)