FMO DATABASE

FMODB ID: Z633N

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	OptAll
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	-2506505.438927
FMO2-HF: Nuclear repulsion	2423547.753469
FMO2-HF: Total energy	-82957.685458
FMO2-MP2: Total energy	-83200.197734

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.
-0.436	0.926	-0.009	-0.579	-0.773	0.001

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 : 0.002 / q_NPA : -0.014

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	0.836	0.895	3.860	1.335	2.697	-0.009	-0.579	-0.773	0.001
4	A	4	SER	0	-0.058	-0.030	6.014	0.197	0.197	0.000	0.000	0.000	0.000
5	A	5	VAL	0	-0.006	-0.012	9.411	-0.028	-0.028	0.000	0.000	0.000	0.000
6	A	6	LEU	0	0.013	0.017	12.018	0.040	0.040	0.000	0.000	0.000	0.000
7	A	7	VAL	0	0.002	-0.001	15.588	0.000	0.000	0.000	0.000	0.000	0.000
8	A	8	THR	0	0.012	0.000	18.101	0.010	0.010	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.044	0.023	21.718	0.000	0.000	0.000	0.000	0.000	0.000
10	A	10	GLY	0	-0.011	-0.013	19.912	-0.001	-0.001	0.000	0.000	0.000	0.000
11	A	11	ASN	0	0.030	0.007	20.598	-0.005	-0.005	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.952	0.974	23.274	0.024	0.024	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.010	0.005	23.941	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	14	ILE	0	0.061	0.027	21.714	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.042	0.029	20.403	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.012	0.008	19.059	-0.010	-0.010	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.029	0.003	18.364	-0.011	-0.011	0.000	0.000	0.000	0.000
18	A	18	ILE	0	-0.022	-0.013	15.360	-0.010	-0.010	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.017	0.009	14.463	-0.027	-0.027	0.000	0.000	0.000	0.000
20	A	20	ARG	1	0.853	0.918	13.822	0.053	0.053	0.000	0.000	0.000	0.000
21	A	21	ALA	0	0.050	0.029	13.020	-0.031	-0.031	0.000	0.000	0.000	0.000
22	A	22	PHE	0	-0.063	-0.043	9.232	0.008	0.008	0.000	0.000	0.000	0.000
23	A	23	ALA	0	0.026	0.020	8.822	-0.129	-0.129	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.909	-0.961	9.784	-0.204	-0.204	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.093	-0.039	7.445	0.014	0.014	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.025	0.022	5.514	-0.267	-0.267	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.796	-0.853	5.715	-1.604	-1.604	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.846	0.916	5.566	-0.083	-0.083	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.020	0.002	9.823	0.014	0.014	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.025	0.033	12.683	0.048	0.048	0.000	0.000	0.000	0.000
31	A	31	ILE	0	-0.039	-0.020	16.179	-0.019	-0.019	0.000	0.000	0.000	0.000
32	A	32	THR	0	0.011	0.020	19.334	0.009	0.009	0.000	0.000	0.000	0.000
33	A	33	TYR	0	-0.044	-0.032	22.956	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.900	0.945	26.101	0.006	0.006	0.000	0.000	0.000	0.000
35	A	35	SER	0	-0.031	-0.040	29.796	0.002	0.002	0.000	0.000	0.000	0.000
36	A	36	GLY	0	-0.011	-0.009	29.825	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.904	-0.947	27.408	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	38	PRO	0	-0.028	-0.008	23.004	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	39	PRO	0	-0.029	-0.016	21.283	0.001	0.001	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.811	-0.919	20.773	-0.017	-0.017	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.003	0.016	17.062	-0.015	-0.015	0.000	0.000	0.000	0.000
42	A	42	PHE	0	-0.036	-0.028	14.800	-0.016	-0.016	0.000	0.000	0.000	0.000
43	A	43	LEU	0	0.036	0.032	15.999	0.011	0.011	0.000	0.000	0.000	0.000
44	A	44	ALA	0	-0.017	-0.014	18.030	-0.010	-0.010	0.000	0.000	0.000	0.000
45	A	45	VAL	0	0.064	0.039	20.211	0.005	0.005	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.882	0.942	22.997	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	47	CYS	0	-0.036	-0.019	24.892	0.002	0.002	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.815	-0.882	27.761	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	49	ILE	0	0.032	0.008	24.856	0.002	0.002	0.000	0.000	0.000	0.000
50	A	50	THR	0	-0.002	-0.022	27.694	0.001	0.001	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.838	-0.878	30.334	0.009	0.009	0.000	0.000	0.000	0.000
52	A	52	THR	0	-0.007	-0.027	28.903	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.846	-0.922	27.918	0.016	0.016	0.000	0.000	0.000	0.000
54	A	54	GLN	0	-0.038	-0.037	27.821	0.002	0.002	0.000	0.000	0.000	0.000
55	A	55	VAL	0	-0.015	0.005	23.590	0.000	0.000	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.773	-0.840	23.430	0.026	0.026	0.000	0.000	0.000	0.000
57	A	57	GLN	0	0.020	-0.003	23.455	0.006	0.006	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.034	0.017	22.343	0.005	0.005	0.000	0.000	0.000	0.000
59	A	59	TYR	0	-0.043	-0.065	17.452	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.854	0.943	18.480	-0.032	-0.032	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.830	-0.915	19.152	0.045	0.045	0.000	0.000	0.000	0.000
62	A	62	ILE	0	-0.009	-0.002	14.560	0.012	0.012	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.867	-0.912	14.766	0.058	0.058	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.963	-0.980	14.919	0.115	0.115	0.000	0.000	0.000	0.000
65	A	65	THR	0	-0.079	-0.030	15.288	0.028	0.028	0.000	0.000	0.000	0.000
66	A	66	HIS	0	-0.034	-0.042	11.222	0.091	0.091	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.025	0.030	9.980	0.069	0.069	0.000	0.000	0.000	0.000
68	A	68	PRO	0	-0.022	-0.024	11.513	-0.054	-0.054	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.011	-0.007	11.131	-0.024	-0.024	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.819	-0.897	6.067	-0.576	-0.576	0.000	0.000	0.000	0.000
71	A	71	VAL	0	-0.058	-0.033	9.947	0.019	0.019	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.008	0.006	12.569	0.003	0.003	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.024	-0.015	14.614	0.010	0.010	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.037	0.015	18.085	0.004	0.004	0.000	0.000	0.000	0.000
75	A	75	ASN	0	-0.051	-0.041	21.778	0.006	0.006	0.000	0.000	0.000	0.000
76	A	76	ALA	0	0.015	0.020	23.274	0.002	0.002	0.000	0.000	0.000	0.000
77	A	77	GLY	0	0.020	0.028	26.365	0.003	0.003	0.000	0.000	0.000	0.000
78	A	78	VAL	0	-0.026	-0.013	28.294	0.000	0.000	0.000	0.000	0.000	0.000
79	A	79	THR	0	-0.037	-0.036	28.000	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.825	0.872	30.202	0.013	0.013	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.759	-0.851	32.334	-0.009	-0.009	0.000	0.000	0.000	0.000
82	A	82	GLN	0	0.068	0.039	32.020	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	83	LEU	0	0.040	0.030	34.448	0.001	0.001	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.016	-0.008	35.719	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	MET	0	-0.016	-0.006	38.290	0.000	0.000	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.813	0.895	39.885	0.008	0.008	0.000	0.000	0.000	0.000
87	A	87	MET	0	0.016	0.025	40.014	0.000	0.000	0.000	0.000	0.000	0.000
88	A	88	SER	0	0.004	-0.008	43.906	0.000	0.000	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.771	-0.899	42.425	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.887	-0.960	42.807	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.817	-0.877	44.339	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	92	PHE	0	-0.057	-0.023	35.253	0.000	0.000	0.000	0.000	0.000	0.000
93	A	93	THR	0	0.001	-0.001	39.014	0.000	0.000	0.000	0.000	0.000	0.000
94	A	94	SER	0	-0.032	-0.029	39.078	0.000	0.000	0.000	0.000	0.000	0.000
95	A	95	VAL	0	0.003	0.003	34.653	0.000	0.000	0.000	0.000	0.000	0.000
96	A	96	VAL	0	-0.025	-0.004	34.482	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.838	-0.899	34.164	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.013	-0.001	33.881	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	99	ASN	0	-0.024	-0.017	30.025	0.001	0.001	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.054	-0.003	29.379	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	101	THR	0	-0.004	-0.033	29.788	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	102	GLY	0	0.011	-0.003	29.004	0.001	0.001	0.000	0.000	0.000	0.000
103	A	103	THR	0	-0.044	-0.045	24.749	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	104	PHE	0	-0.033	-0.029	25.205	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.864	0.942	26.209	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	106	VAL	0	0.030	0.017	21.761	0.001	0.001	0.000	0.000	0.000	0.000
107	A	107	VAL	0	0.019	0.027	21.088	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	108	LYS	1	0.826	0.900	21.269	0.000	0.000	0.000	0.000	0.000	0.000
109	A	109	ARG	1	0.685	0.798	19.092	-0.019	-0.019	0.000	0.000	0.000	0.000
110	A	110	ALA	0	0.047	0.030	17.119	0.004	0.004	0.000	0.000	0.000	0.000
111	A	111	ASN	0	0.041	0.010	17.607	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	112	ARG	1	0.862	0.923	19.305	-0.020	-0.020	0.000	0.000	0.000	0.000
113	A	113	ALA	0	-0.023	-0.002	15.124	0.010	0.010	0.000	0.000	0.000	0.000
114	A	114	MET	0	0.020	0.018	13.780	0.007	0.007	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.003	-0.002	15.454	0.002	0.002	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.846	0.916	16.755	-0.033	-0.033	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.010	0.009	11.658	0.008	0.008	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.883	0.955	13.169	-0.020	-0.020	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.896	0.927	8.091	-0.017	-0.017	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.031	0.014	12.543	-0.012	-0.012	0.000	0.000	0.000	0.000
121	A	121	ARG	1	0.775	0.886	11.928	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	122	VAL	0	0.045	0.027	14.780	-0.015	-0.015	0.000	0.000	0.000	0.000
123	A	123	VAL	0	-0.018	-0.006	16.631	0.012	0.012	0.000	0.000	0.000	0.000
124	A	124	LEU	0	0.003	0.005	19.298	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	125	ILE	0	-0.005	-0.004	19.876	0.002	0.002	0.000	0.000	0.000	0.000
126	A	126	SER	0	0.016	0.005	24.015	0.002	0.002	0.000	0.000	0.000	0.000
127	A	127	SER	0	-0.006	-0.016	27.289	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	128	VAL	0	-0.009	0.004	27.819	0.000	0.000	0.000	0.000	0.000	0.000
129	A	129	VAL	0	-0.016	0.003	30.119	0.001	0.001	0.000	0.000	0.000	0.000
130	A	130	GLY	0	0.018	-0.004	33.425	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	131	LEU	0	-0.047	-0.024	36.320	0.001	0.001	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.022	0.001	36.987	0.000	0.000	0.000	0.000	0.000	0.000
133	A	133	GLY	0	0.053	0.032	41.402	0.000	0.000	0.000	0.000	0.000	0.000
134	A	134	SER	0	0.013	-0.009	43.084	0.000	0.000	0.000	0.000	0.000	0.000
135	A	135	ALA	0	0.062	0.044	43.646	0.000	0.000	0.000	0.000	0.000	0.000
136	A	136	GLY	0	0.009	0.006	40.310	0.000	0.000	0.000	0.000	0.000	0.000
137	A	137	GLN	0	-0.070	-0.054	38.813	0.000	0.000	0.000	0.000	0.000	0.000
138	A	138	ALA	0	0.019	0.012	38.849	0.000	0.000	0.000	0.000	0.000	0.000
139	A	139	ASN	0	0.028	0.012	37.843	0.000	0.000	0.000	0.000	0.000	0.000
140	A	140	TYR	0	-0.010	0.004	31.370	0.000	0.000	0.000	0.000	0.000	0.000
141	A	141	ALA	0	-0.007	-0.010	34.241	0.000	0.000	0.000	0.000	0.000	0.000
142	A	142	ALA	0	0.024	0.013	35.330	0.000	0.000	0.000	0.000	0.000	0.000
143	A	143	SER	0	0.005	0.008	31.654	0.000	0.000	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.917	0.951	30.100	0.007	0.007	0.000	0.000	0.000	0.000
145	A	145	ALA	0	0.001	-0.006	30.826	0.000	0.000	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.034	0.025	32.438	0.001	0.001	0.000	0.000	0.000	0.000
147	A	147	LEU	0	0.001	0.001	26.654	0.000	0.000	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.010	-0.008	27.675	0.000	0.000	0.000	0.000	0.000	0.000
149	A	149	GLY	0	0.002	0.000	28.874	0.001	0.001	0.000	0.000	0.000	0.000
150	A	150	PHE	0	0.000	0.001	25.266	0.001	0.001	0.000	0.000	0.000	0.000
151	A	151	ALA	0	0.026	0.010	24.330	0.000	0.000	0.000	0.000	0.000	0.000
152	A	152	ARG	1	0.890	0.927	25.433	0.000	0.000	0.000	0.000	0.000	0.000
153	A	153	SER	0	-0.017	-0.007	27.797	0.002	0.002	0.000	0.000	0.000	0.000
154	A	154	LEU	0	-0.024	0.003	23.496	0.001	0.001	0.000	0.000	0.000	0.000
155	A	155	ALA	0	-0.005	0.001	23.675	0.001	0.001	0.000	0.000	0.000	0.000
156	A	156	ARG	1	0.897	0.947	24.706	0.000	0.000	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.838	-0.896	26.254	0.001	0.001	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.019	-0.020	21.244	0.001	0.001	0.000	0.000	0.000	0.000
159	A	159	GLY	0	0.055	0.043	23.347	0.001	0.001	0.000	0.000	0.000	0.000
160	A	160	SER	0	-0.013	-0.001	22.342	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	161	ARG	1	0.844	0.902	19.556	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	162	ASN	0	-0.029	-0.023	15.444	0.000	0.000	0.000	0.000	0.000	0.000
163	A	163	ILE	0	-0.008	0.016	15.375	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	164	THR	0	-0.043	-0.012	16.723	0.001	0.001	0.000	0.000	0.000	0.000
165	A	165	PHE	0	0.039	0.008	18.215	-0.010	-0.010	0.000	0.000	0.000	0.000
166	A	166	ASN	0	-0.027	-0.025	18.712	0.009	0.009	0.000	0.000	0.000	0.000
167	A	167	VAL	0	-0.003	0.000	21.891	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	168	VAL	0	0.019	0.017	20.130	0.004	0.004	0.000	0.000	0.000	0.000
169	A	169	ALA	0	-0.002	-0.017	23.426	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	170	PRO	0	-0.002	0.002	24.896	0.002	0.002	0.000	0.000	0.000	0.000
171	A	171	GLY	0	0.066	0.033	27.281	0.002	0.002	0.000	0.000	0.000	0.000
172	A	172	PHE	0	0.002	0.009	30.400	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	173	VAL	0	-0.023	-0.018	25.609	0.000	0.000	0.000	0.000	0.000	0.000
174	A	174	ASP	-1	-0.804	-0.866	28.620	-0.019	-0.019	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.062	-0.019	27.280	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	185	GLN	0	0.077	0.026	41.517	0.000	0.000	0.000	0.000	0.000	0.000
177	A	186	ARG	1	0.839	0.872	32.952	0.017	0.017	0.000	0.000	0.000	0.000
178	A	187	ALA	0	0.043	0.018	38.686	0.000	0.000	0.000	0.000	0.000	0.000
179	A	188	ASN	0	-0.004	-0.002	40.815	0.001	0.001	0.000	0.000	0.000	0.000
180	A	189	ILE	0	-0.025	0.005	36.536	0.000	0.000	0.000	0.000	0.000	0.000
181	A	190	VAL	0	-0.010	-0.004	35.100	0.000	0.000	0.000	0.000	0.000	0.000
182	A	191	SER	0	-0.069	-0.033	37.535	0.000	0.000	0.000	0.000	0.000	0.000
183	A	192	GLN	0	0.030	0.016	38.235	0.000	0.000	0.000	0.000	0.000	0.000
184	A	193	VAL	0	-0.047	-0.015	33.036	0.000	0.000	0.000	0.000	0.000	0.000
185	A	194	PRO	0	0.011	0.012	35.086	0.000	0.000	0.000	0.000	0.000	0.000
186	A	195	LEU	0	-0.037	-0.014	29.715	0.000	0.000	0.000	0.000	0.000	0.000
187	A	196	GLY	0	0.005	0.010	33.928	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	197	ARG	1	0.736	0.824	26.310	0.014	0.014	0.000	0.000	0.000	0.000
189	A	198	TYR	0	0.042	0.015	30.543	0.001	0.001	0.000	0.000	0.000	0.000
190	A	199	ALA	0	0.030	0.028	25.956	0.000	0.000	0.000	0.000	0.000	0.000
191	A	200	ARG	1	0.852	0.895	22.414	0.026	0.026	0.000	0.000	0.000	0.000
192	A	201	PRO	0	0.023	0.005	22.314	0.000	0.000	0.000	0.000	0.000	0.000
193	A	202	GLU	-1	-0.756	-0.888	18.638	-0.040	-0.040	0.000	0.000	0.000	0.000
194	A	203	GLU	-1	-0.769	-0.825	18.683	-0.016	-0.016	0.000	0.000	0.000	0.000
195	A	204	ILE	0	0.005	0.004	20.410	0.005	0.005	0.000	0.000	0.000	0.000
196	A	205	ALA	0	0.025	0.013	16.193	0.001	0.001	0.000	0.000	0.000	0.000
197	A	206	ALA	0	0.003	0.006	15.245	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	207	THR	0	-0.008	-0.007	15.711	0.016	0.016	0.000	0.000	0.000	0.000
199	A	208	VAL	0	-0.006	-0.011	15.318	0.008	0.008	0.000	0.000	0.000	0.000
200	A	209	ARG	1	0.882	0.935	6.793	0.237	0.237	0.000	0.000	0.000	0.000
201	A	210	PHE	0	0.015	0.021	12.163	0.027	0.027	0.000	0.000	0.000	0.000
202	A	211	LEU	0	0.005	0.008	14.349	0.020	0.020	0.000	0.000	0.000	0.000
203	A	212	ALA	0	-0.024	-0.012	11.792	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	213	SER	0	-0.016	-0.012	10.077	-0.031	-0.031	0.000	0.000	0.000	0.000
205	A	214	ASP	-1	-0.765	-0.874	8.574	0.147	0.147	0.000	0.000	0.000	0.000
206	A	215	ASP	-1	-0.882	-0.924	11.114	0.293	0.293	0.000	0.000	0.000	0.000
207	A	216	ALA	0	-0.029	-0.005	13.566	-0.038	-0.038	0.000	0.000	0.000	0.000
208	A	217	SER	0	-0.045	-0.038	13.648	-0.033	-0.033	0.000	0.000	0.000	0.000
209	A	218	TYR	0	-0.036	-0.013	15.440	-0.016	-0.016	0.000	0.000	0.000	0.000
210	A	219	ILE	0	-0.017	0.006	18.426	-0.008	-0.008	0.000	0.000	0.000	0.000
211	A	220	THR	0	0.063	0.021	19.235	-0.007	-0.007	0.000	0.000	0.000	0.000
212	A	221	GLY	0	0.010	0.017	21.754	0.002	0.002	0.000	0.000	0.000	0.000
213	A	222	ALA	0	0.006	0.014	22.823	0.000	0.000	0.000	0.000	0.000	0.000
214	A	223	VAL	0	-0.013	-0.028	24.498	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	224	ILE	0	0.008	0.011	20.850	0.002	0.002	0.000	0.000	0.000	0.000
216	A	225	PRO	0	-0.005	0.008	24.888	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	226	VAL	0	-0.024	-0.023	22.636	0.001	0.001	0.000	0.000	0.000	0.000
218	A	227	ASP	-1	-0.800	-0.916	26.070	-0.008	-0.008	0.000	0.000	0.000	0.000
219	A	228	GLY	0	0.024	0.009	29.081	0.000	0.000	0.000	0.000	0.000	0.000
220	A	229	GLY	0	0.042	0.001	30.893	0.000	0.000	0.000	0.000	0.000	0.000
221	A	230	LEU	0	-0.062	-0.029	33.147	0.000	0.000	0.000	0.000	0.000	0.000
222	A	231	GLY	0	0.002	0.001	33.603	0.000	0.000	0.000	0.000	0.000	0.000
223	A	232	MET	0	-0.078	-0.026	33.629	0.001	0.001	0.000	0.000	0.000	0.000
224	A	233	GLY	0	-0.012	0.007	34.912	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)