FMO DATABASE

FMODB ID: 2J66R

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	OptH
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	-2494951.655782
FMO2-HF: Nuclear repulsion	2411995.511936
FMO2-HF: Total energy	-82956.143846
FMO2-MP2: Total energy	-83198.744772

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.
-1.294	0.154	-0.002	-0.639	-0.806	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 : -0.027 / q_NPA : -0.022

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	0.833	0.904	3.829	0.205	1.653	-0.002	-0.639	-0.806	0.001
4	A	4	SER	0	-0.046	-0.006	6.387	-0.366	-0.366	0.000	0.000	0.000	0.000
5	A	5	VAL	0	-0.013	-0.010	9.647	0.180	0.180	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.001	0.008	12.207	-0.055	-0.055	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.012	-0.008	15.766	0.038	0.038	0.000	0.000	0.000	0.000
8	A	8	THR	0	0.018	0.002	18.251	-0.013	-0.013	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.023	0.008	21.932	0.005	0.005	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.027	0.004	20.283	0.002	0.002	0.000	0.000	0.000	0.000
11	A	11	ASN	0	0.036	0.014	21.029	-0.014	-0.014	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.970	0.974	23.601	0.028	0.028	0.000	0.000	0.000	0.000
13	A	13	GLY	0	-0.013	-0.004	24.503	0.008	0.008	0.000	0.000	0.000	0.000
14	A	14	ILE	0	0.076	0.025	22.254	-0.011	-0.011	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.045	0.031	21.100	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.017	0.006	19.533	-0.011	-0.011	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.035	0.009	18.750	-0.027	-0.027	0.000	0.000	0.000	0.000
18	A	18	ILE	0	-0.024	-0.016	15.907	-0.013	-0.013	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.007	0.004	14.996	-0.020	-0.020	0.000	0.000	0.000	0.000
20	A	20	ARG	1	0.940	0.963	14.068	0.167	0.167	0.000	0.000	0.000	0.000
21	A	21	ALA	0	0.034	0.042	13.601	-0.050	-0.050	0.000	0.000	0.000	0.000
22	A	22	PHE	0	-0.069	-0.057	9.715	0.017	0.017	0.000	0.000	0.000	0.000
23	A	23	ALA	0	0.015	0.017	9.099	-0.158	-0.158	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.919	-0.956	9.860	-0.544	-0.544	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.130	-0.057	7.395	-0.033	-0.033	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.016	0.015	5.548	-0.289	-0.289	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.814	-0.899	5.850	-1.601	-1.601	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.897	0.951	6.813	0.571	0.571	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.006	0.003	9.868	0.170	0.170	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.023	0.024	13.063	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	31	ILE	0	-0.020	-0.019	16.375	0.026	0.026	0.000	0.000	0.000	0.000
32	A	32	THR	0	0.027	0.021	19.572	0.002	0.002	0.000	0.000	0.000	0.000
33	A	33	TYR	0	-0.055	-0.038	23.113	0.000	0.000	0.000	0.000	0.000	0.000
34	A	34	ARG	1	1.023	1.019	26.173	0.007	0.007	0.000	0.000	0.000	0.000
35	A	35	SER	0	-0.036	-0.030	29.967	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	36	GLY	0	-0.027	-0.017	29.857	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.897	-0.944	27.345	-0.107	-0.107	0.000	0.000	0.000	0.000
38	A	38	PRO	0	-0.064	-0.030	23.293	0.003	0.003	0.000	0.000	0.000	0.000
39	A	39	PRO	0	-0.033	-0.010	21.241	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.855	-0.938	20.977	-0.205	-0.205	0.000	0.000	0.000	0.000
41	A	41	GLY	0	-0.012	-0.013	17.128	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	42	PHE	0	-0.034	-0.021	14.905	-0.037	-0.037	0.000	0.000	0.000	0.000
43	A	43	LEU	0	0.035	0.034	15.969	0.013	0.013	0.000	0.000	0.000	0.000
44	A	44	ALA	0	-0.009	-0.008	17.978	0.025	0.025	0.000	0.000	0.000	0.000
45	A	45	VAL	0	0.040	0.027	20.521	0.006	0.006	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.914	0.958	23.243	0.052	0.052	0.000	0.000	0.000	0.000
47	A	47	CYS	0	-0.029	-0.026	25.196	0.008	0.008	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.880	-0.917	28.113	0.014	0.014	0.000	0.000	0.000	0.000
49	A	49	ILE	0	-0.005	-0.012	25.023	0.005	0.005	0.000	0.000	0.000	0.000
50	A	50	THR	0	-0.029	-0.037	28.188	0.011	0.011	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.836	-0.906	30.764	0.031	0.031	0.000	0.000	0.000	0.000
52	A	52	THR	0	-0.005	-0.037	29.231	0.001	0.001	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.882	-0.927	28.377	0.055	0.055	0.000	0.000	0.000	0.000
54	A	54	GLN	0	0.007	-0.001	28.383	-0.008	-0.008	0.000	0.000	0.000	0.000
55	A	55	VAL	0	-0.023	-0.003	24.014	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.815	-0.909	23.787	0.100	0.100	0.000	0.000	0.000	0.000
57	A	57	GLN	0	-0.004	-0.012	23.640	0.012	0.012	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.040	0.025	22.367	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	59	TYR	0	-0.049	-0.056	17.918	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.918	0.977	18.795	-0.051	-0.051	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.866	-0.919	19.416	-0.063	-0.063	0.000	0.000	0.000	0.000
62	A	62	ILE	0	-0.013	-0.019	14.956	-0.022	-0.022	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.876	-0.936	14.784	0.147	0.147	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.973	-0.982	14.784	0.010	0.010	0.000	0.000	0.000	0.000
65	A	65	THR	0	-0.066	-0.016	14.648	-0.026	-0.026	0.000	0.000	0.000	0.000
66	A	66	HIS	0	-0.020	-0.022	11.165	-0.085	-0.085	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.034	0.028	9.915	0.027	0.027	0.000	0.000	0.000	0.000
68	A	68	PRO	0	-0.035	-0.033	11.510	-0.035	-0.035	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.014	-0.002	11.507	0.066	0.066	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.859	-0.931	7.333	1.484	1.484	0.000	0.000	0.000	0.000
71	A	71	VAL	0	-0.047	-0.026	10.102	0.056	0.056	0.000	0.000	0.000	0.000
72	A	72	LEU	0	0.012	0.015	12.886	-0.080	-0.080	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.038	-0.021	14.967	0.022	0.022	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.017	0.002	18.318	-0.026	-0.026	0.000	0.000	0.000	0.000
75	A	75	ASN	0	-0.047	-0.032	21.955	0.014	0.014	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.009	0.010	23.631	-0.008	-0.008	0.000	0.000	0.000	0.000
77	A	77	GLY	0	-0.004	-0.005	26.746	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	VAL	0	-0.029	-0.008	28.670	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	79	THR	0	-0.038	-0.024	28.415	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.942	0.953	29.692	0.051	0.051	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.816	-0.929	32.959	-0.023	-0.023	0.000	0.000	0.000	0.000
82	A	82	GLN	0	0.031	0.023	32.634	0.001	0.001	0.000	0.000	0.000	0.000
83	A	83	LEU	0	0.066	0.056	34.838	0.002	0.002	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.077	-0.052	35.826	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	85	MET	0	-0.010	0.005	38.483	0.000	0.000	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.820	0.901	39.900	0.007	0.007	0.000	0.000	0.000	0.000
87	A	87	MET	0	0.025	0.018	40.007	0.001	0.001	0.000	0.000	0.000	0.000
88	A	88	SER	0	0.046	0.050	44.153	0.000	0.000	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.780	-0.918	42.372	0.017	0.017	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.924	-0.979	43.241	0.018	0.018	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.872	-0.932	44.947	0.016	0.016	0.000	0.000	0.000	0.000
92	A	92	PHE	0	-0.050	-0.030	35.881	0.001	0.001	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.043	-0.015	39.403	0.002	0.002	0.000	0.000	0.000	0.000
94	A	94	SER	0	0.027	0.015	39.221	0.003	0.003	0.000	0.000	0.000	0.000
95	A	95	VAL	0	0.055	0.025	35.199	0.001	0.001	0.000	0.000	0.000	0.000
96	A	96	VAL	0	-0.067	-0.022	35.011	0.002	0.002	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.895	-0.968	34.547	0.045	0.045	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.040	-0.007	34.611	0.002	0.002	0.000	0.000	0.000	0.000
99	A	99	ASN	0	0.002	-0.006	30.589	0.001	0.001	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.013	0.001	29.907	0.008	0.008	0.000	0.000	0.000	0.000
101	A	101	THR	0	0.008	0.019	30.261	0.010	0.010	0.000	0.000	0.000	0.000
102	A	102	GLY	0	0.034	0.007	29.128	0.005	0.005	0.000	0.000	0.000	0.000
103	A	103	THR	0	-0.020	-0.018	25.176	0.007	0.007	0.000	0.000	0.000	0.000
104	A	104	PHE	0	-0.027	-0.022	25.758	0.015	0.015	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.881	0.941	26.826	-0.048	-0.048	0.000	0.000	0.000	0.000
106	A	106	VAL	0	0.010	0.008	22.339	0.010	0.010	0.000	0.000	0.000	0.000
107	A	107	VAL	0	0.021	0.019	21.881	0.018	0.018	0.000	0.000	0.000	0.000
108	A	108	LYS	1	0.904	0.956	22.232	-0.109	-0.109	0.000	0.000	0.000	0.000
109	A	109	ARG	1	0.703	0.841	19.443	-0.114	-0.114	0.000	0.000	0.000	0.000
110	A	110	ALA	0	0.028	0.019	17.902	0.013	0.013	0.000	0.000	0.000	0.000
111	A	111	ASN	0	0.053	0.005	18.237	0.058	0.058	0.000	0.000	0.000	0.000
112	A	112	ARG	1	0.911	0.974	19.892	-0.120	-0.120	0.000	0.000	0.000	0.000
113	A	113	ALA	0	-0.001	-0.008	15.600	0.014	0.014	0.000	0.000	0.000	0.000
114	A	114	MET	0	0.024	0.030	14.757	0.057	0.057	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.018	-0.017	16.218	0.048	0.048	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.891	0.949	17.288	-0.260	-0.260	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.004	0.015	12.444	0.007	0.007	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.882	0.948	13.892	-0.472	-0.472	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.904	0.930	8.078	-1.717	-1.717	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.034	0.019	13.266	-0.019	-0.019	0.000	0.000	0.000	0.000
121	A	121	ARG	1	0.810	0.933	12.173	-0.689	-0.689	0.000	0.000	0.000	0.000
122	A	122	VAL	0	0.055	0.033	14.756	-0.039	-0.039	0.000	0.000	0.000	0.000
123	A	123	VAL	0	-0.029	-0.019	16.551	0.004	0.004	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.020	-0.012	19.311	-0.025	-0.025	0.000	0.000	0.000	0.000
125	A	125	ILE	0	0.002	0.007	20.047	0.004	0.004	0.000	0.000	0.000	0.000
126	A	126	SER	0	0.039	0.015	24.104	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	127	SER	0	0.010	-0.021	27.342	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	128	VAL	0	-0.020	0.003	27.930	0.004	0.004	0.000	0.000	0.000	0.000
129	A	129	VAL	0	-0.023	0.004	30.123	0.000	0.000	0.000	0.000	0.000	0.000
130	A	130	GLY	0	0.013	0.000	33.503	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	131	LEU	0	-0.052	-0.022	36.460	0.003	0.003	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.011	-0.003	37.561	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	133	GLY	0	0.060	0.043	41.682	0.001	0.001	0.000	0.000	0.000	0.000
134	A	134	SER	0	0.011	-0.012	43.642	0.001	0.001	0.000	0.000	0.000	0.000
135	A	135	ALA	0	0.061	0.037	44.166	0.003	0.003	0.000	0.000	0.000	0.000
136	A	136	GLY	0	0.015	0.008	41.025	0.002	0.002	0.000	0.000	0.000	0.000
137	A	137	GLN	0	-0.053	-0.049	39.520	0.005	0.005	0.000	0.000	0.000	0.000
138	A	138	ALA	0	0.007	0.010	39.528	0.004	0.004	0.000	0.000	0.000	0.000
139	A	139	ASN	0	0.017	0.003	38.474	0.007	0.007	0.000	0.000	0.000	0.000
140	A	140	TYR	0	-0.016	-0.005	31.477	0.006	0.006	0.000	0.000	0.000	0.000
141	A	141	ALA	0	-0.009	-0.008	34.880	0.006	0.006	0.000	0.000	0.000	0.000
142	A	142	ALA	0	0.001	0.000	35.814	0.006	0.006	0.000	0.000	0.000	0.000
143	A	143	SER	0	0.004	0.009	32.204	0.008	0.008	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.963	0.980	30.173	-0.068	-0.068	0.000	0.000	0.000	0.000
145	A	145	ALA	0	0.002	0.000	30.943	0.010	0.010	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.053	0.031	32.532	0.007	0.007	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.002	0.004	26.758	0.010	0.010	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.026	-0.012	27.675	0.015	0.015	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.004	-0.010	28.957	0.011	0.011	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.011	-0.005	25.657	0.009	0.009	0.000	0.000	0.000	0.000
151	A	151	ALA	0	0.020	0.005	24.476	0.011	0.011	0.000	0.000	0.000	0.000
152	A	152	ARG	1	0.904	0.936	25.546	-0.120	-0.120	0.000	0.000	0.000	0.000
153	A	153	SER	0	-0.010	-0.001	27.956	0.003	0.003	0.000	0.000	0.000	0.000
154	A	154	LEU	0	-0.018	0.008	24.048	0.005	0.005	0.000	0.000	0.000	0.000
155	A	155	ALA	0	-0.006	0.007	23.876	0.016	0.016	0.000	0.000	0.000	0.000
156	A	156	ARG	1	0.920	0.955	24.881	-0.136	-0.136	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.953	-0.969	27.330	0.172	0.172	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.047	-0.030	21.967	0.006	0.006	0.000	0.000	0.000	0.000
159	A	159	GLY	0	0.042	0.032	24.307	0.014	0.014	0.000	0.000	0.000	0.000
160	A	160	SER	0	-0.021	-0.009	22.540	0.014	0.014	0.000	0.000	0.000	0.000
161	A	161	ARG	1	0.882	0.921	20.007	-0.266	-0.266	0.000	0.000	0.000	0.000
162	A	162	ASN	0	-0.028	-0.004	15.671	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	163	ILE	0	0.005	0.012	15.624	0.076	0.076	0.000	0.000	0.000	0.000
164	A	164	THR	0	-0.048	-0.010	16.784	-0.039	-0.039	0.000	0.000	0.000	0.000
165	A	165	PHE	0	0.050	0.013	18.341	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	166	ASN	0	-0.023	-0.020	18.776	-0.030	-0.030	0.000	0.000	0.000	0.000
167	A	167	VAL	0	0.007	0.008	21.874	-0.010	-0.010	0.000	0.000	0.000	0.000
168	A	168	VAL	0	0.017	0.019	20.410	0.007	0.007	0.000	0.000	0.000	0.000
169	A	169	ALA	0	-0.014	-0.027	23.749	-0.010	-0.010	0.000	0.000	0.000	0.000
170	A	170	PRO	0	-0.005	0.001	25.238	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	GLY	0	0.067	0.032	27.291	0.001	0.001	0.000	0.000	0.000	0.000
172	A	172	PHE	0	0.013	0.010	30.538	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	173	VAL	0	-0.010	-0.017	26.128	0.000	0.000	0.000	0.000	0.000	0.000
174	A	174	ASP	-1	-0.944	-0.970	28.951	-0.029	-0.029	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.029	-0.011	27.665	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	185	GLN	0	0.049	0.012	41.618	0.001	0.001	0.000	0.000	0.000	0.000
177	A	186	ARG	1	0.971	0.975	33.535	0.026	0.026	0.000	0.000	0.000	0.000
178	A	187	ALA	0	0.050	0.016	39.127	0.002	0.002	0.000	0.000	0.000	0.000
179	A	188	ASN	0	0.015	0.000	41.423	0.004	0.004	0.000	0.000	0.000	0.000
180	A	189	ILE	0	-0.027	0.003	37.160	0.002	0.002	0.000	0.000	0.000	0.000
181	A	190	VAL	0	-0.002	-0.001	35.700	0.003	0.003	0.000	0.000	0.000	0.000
182	A	191	SER	0	-0.045	-0.002	38.137	0.003	0.003	0.000	0.000	0.000	0.000
183	A	192	GLN	0	0.029	0.013	38.592	0.004	0.004	0.000	0.000	0.000	0.000
184	A	193	VAL	0	-0.058	-0.023	33.611	0.004	0.004	0.000	0.000	0.000	0.000
185	A	194	PRO	0	0.016	0.020	35.539	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	195	LEU	0	-0.025	-0.019	30.338	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	196	GLY	0	0.000	0.019	34.415	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	197	ARG	1	0.732	0.826	27.008	-0.013	-0.013	0.000	0.000	0.000	0.000
189	A	198	TYR	0	0.011	0.010	30.994	0.005	0.005	0.000	0.000	0.000	0.000
190	A	199	ALA	0	-0.008	-0.005	26.297	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	200	ARG	1	1.001	0.989	23.196	0.018	0.018	0.000	0.000	0.000	0.000
192	A	201	PRO	0	0.026	0.011	22.814	0.011	0.011	0.000	0.000	0.000	0.000
193	A	202	GLU	-1	-0.846	-0.940	19.495	-0.065	-0.065	0.000	0.000	0.000	0.000
194	A	203	GLU	-1	-0.814	-0.869	19.266	0.019	0.019	0.000	0.000	0.000	0.000
195	A	204	ILE	0	-0.005	0.001	20.916	0.020	0.020	0.000	0.000	0.000	0.000
196	A	205	ALA	0	0.023	0.005	16.524	0.023	0.023	0.000	0.000	0.000	0.000
197	A	206	ALA	0	0.015	0.009	15.842	0.017	0.017	0.000	0.000	0.000	0.000
198	A	207	THR	0	0.008	0.009	16.214	0.045	0.045	0.000	0.000	0.000	0.000
199	A	208	VAL	0	-0.009	-0.007	15.584	0.041	0.041	0.000	0.000	0.000	0.000
200	A	209	ARG	1	0.948	0.975	8.154	-0.012	-0.012	0.000	0.000	0.000	0.000
201	A	210	PHE	0	-0.004	0.014	12.556	0.084	0.084	0.000	0.000	0.000	0.000
202	A	211	LEU	0	0.015	0.003	14.428	0.076	0.076	0.000	0.000	0.000	0.000
203	A	212	ALA	0	-0.009	-0.009	11.827	0.047	0.047	0.000	0.000	0.000	0.000
204	A	213	SER	0	-0.029	-0.009	9.867	0.145	0.145	0.000	0.000	0.000	0.000
205	A	214	ASP	-1	-0.791	-0.904	8.275	1.744	1.744	0.000	0.000	0.000	0.000
206	A	215	ASP	-1	-0.892	-0.942	11.027	0.585	0.585	0.000	0.000	0.000	0.000
207	A	216	ALA	0	-0.070	-0.019	13.965	-0.095	-0.095	0.000	0.000	0.000	0.000
208	A	217	SER	0	-0.042	-0.031	13.945	-0.057	-0.057	0.000	0.000	0.000	0.000
209	A	218	TYR	0	-0.019	-0.007	15.778	-0.032	-0.032	0.000	0.000	0.000	0.000
210	A	219	ILE	0	-0.007	0.014	18.762	-0.049	-0.049	0.000	0.000	0.000	0.000
211	A	220	THR	0	0.038	0.004	19.542	0.022	0.022	0.000	0.000	0.000	0.000
212	A	221	GLY	0	0.004	0.014	22.013	-0.017	-0.017	0.000	0.000	0.000	0.000
213	A	222	ALA	0	-0.003	0.006	23.393	-0.022	-0.022	0.000	0.000	0.000	0.000
214	A	223	VAL	0	-0.011	-0.020	24.580	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	224	ILE	0	0.013	-0.001	21.510	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	225	PRO	0	-0.011	0.005	25.289	-0.006	-0.006	0.000	0.000	0.000	0.000
217	A	226	VAL	0	-0.002	-0.002	22.944	0.002	0.002	0.000	0.000	0.000	0.000
218	A	227	ASP	-1	-0.829	-0.945	26.332	0.047	0.047	0.000	0.000	0.000	0.000
219	A	228	GLY	0	0.009	0.008	29.409	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	229	GLY	0	0.035	0.007	31.262	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	230	LEU	0	-0.061	-0.028	33.346	0.000	0.000	0.000	0.000	0.000	0.000
222	A	231	GLY	0	0.015	0.008	33.906	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	232	MET	0	-0.084	-0.029	34.303	0.006	0.006	0.000	0.000	0.000	0.000
224	A	233	GLY	0	-0.001	0.010	35.571	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1:MET)