FMO DATABASE

FMODB ID: K3YY3

Calculation Name: 2NN6-G-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2NN6

Chain ID: G

ChEMBL ID:

UniProt ID: Q9Y3B2

Base Structure: X-ray

Registration Date: 2023-06-20

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	236
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2598983.243916
FMO2-HF: Nuclear repulsion	2508537.448605
FMO2-HF: Total energy	-90445.795311
FMO2-MP2: Total energy	-90708.598564

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(G:16:ALA)

Summations of interaction energy for fragment #1(G:16:ALA)

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.
-5.564	-2.313	0.499	-1.468	-2.281	-0.001

Interaction energy analysis for fragmet #1(G:16:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.023 / q_NPA : 0.000

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	G	18	ALA	0	0.020	0.004	3.839	0.404	1.997	-0.019	-0.822	-0.752	0.000
4	G	19	ALA	0	0.080	0.046	6.073	-0.165	-0.165	0.000	0.000	0.000	0.000
5	G	20	ARG	1	0.967	0.965	9.515	0.343	0.343	0.000	0.000	0.000	0.000
6	G	21	THR	0	-0.022	-0.032	11.915	0.004	0.004	0.000	0.000	0.000	0.000
7	G	22	VAL	0	-0.066	0.018	7.461	0.056	0.056	0.000	0.000	0.000	0.000
8	G	23	LEU	0	0.075	-0.010	5.501	0.132	0.132	0.000	0.000	0.000	0.000
9	G	24	GLY	0	0.054	0.009	10.025	-0.079	-0.079	0.000	0.000	0.000	0.000
10	G	25	GLN	0	-0.094	-0.024	10.062	0.014	0.014	0.000	0.000	0.000	0.000
11	G	26	VAL	0	0.006	-0.023	12.077	-0.060	-0.060	0.000	0.000	0.000	0.000
12	G	27	VAL	0	-0.021	0.018	7.316	0.103	0.103	0.000	0.000	0.000	0.000
13	G	28	LEU	0	-0.031	-0.038	6.873	0.108	0.108	0.000	0.000	0.000	0.000
14	G	29	PRO	0	-0.047	-0.018	7.779	-0.151	-0.151	0.000	0.000	0.000	0.000
15	G	30	GLY	0	0.010	0.000	6.937	0.108	0.108	0.000	0.000	0.000	0.000
16	G	31	GLU	-1	-0.890	-0.951	2.994	-1.519	-0.714	0.222	-0.277	-0.750	-0.001
17	G	32	GLU	-1	-0.846	-0.919	2.520	-3.988	-3.323	0.289	-0.264	-0.689	0.000
18	G	33	LEU	0	-0.134	-0.101	3.842	-0.724	-0.536	0.007	-0.105	-0.090	0.000
19	G	34	LEU	0	-0.019	0.056	6.499	0.172	0.172	0.000	0.000	0.000	0.000
20	G	35	LEU	0	-0.057	-0.025	10.181	0.076	0.076	0.000	0.000	0.000	0.000
21	G	36	PRO	0	-0.018	0.015	13.367	-0.020	-0.020	0.000	0.000	0.000	0.000
22	G	37	GLU	-1	-0.842	-0.946	13.998	-0.546	-0.546	0.000	0.000	0.000	0.000
23	G	38	GLN	0	-0.032	-0.028	18.016	0.004	0.004	0.000	0.000	0.000	0.000
24	G	39	GLU	-1	-0.921	-0.938	19.817	-0.262	-0.262	0.000	0.000	0.000	0.000
25	G	40	ASP	-1	-0.930	-0.972	16.867	-0.451	-0.451	0.000	0.000	0.000	0.000
26	G	41	ALA	0	-0.020	-0.005	19.679	0.006	0.006	0.000	0.000	0.000	0.000
27	G	42	GLU	-1	-0.760	-0.859	14.677	-0.575	-0.575	0.000	0.000	0.000	0.000
28	G	43	GLY	0	-0.040	-0.028	16.154	0.050	0.050	0.000	0.000	0.000	0.000
29	G	44	PRO	0	-0.119	-0.065	16.332	0.008	0.008	0.000	0.000	0.000	0.000
30	G	45	GLY	0	-0.032	-0.031	13.999	0.000	0.000	0.000	0.000	0.000	0.000
31	G	46	GLY	0	-0.005	0.007	11.365	-0.063	-0.063	0.000	0.000	0.000	0.000
32	G	47	ALA	0	0.036	0.001	10.908	0.082	0.082	0.000	0.000	0.000	0.000
33	G	48	VAL	0	0.016	0.020	11.224	-0.146	-0.146	0.000	0.000	0.000	0.000
34	G	49	GLU	-1	-0.920	-0.968	10.746	-1.058	-1.058	0.000	0.000	0.000	0.000
35	G	50	ARG	1	0.746	0.983	11.146	0.511	0.511	0.000	0.000	0.000	0.000
36	G	74	GLY	0	-0.009	-0.007	16.859	0.017	0.017	0.000	0.000	0.000	0.000
37	G	75	ASP	-1	-0.789	-0.989	14.348	-0.575	-0.575	0.000	0.000	0.000	0.000
38	G	76	ARG	1	0.825	0.845	7.108	1.607	1.607	0.000	0.000	0.000	0.000
39	G	77	LEU	0	0.098	0.028	8.837	0.141	0.141	0.000	0.000	0.000	0.000
40	G	78	LEU	0	0.033	0.028	6.433	-0.409	-0.409	0.000	0.000	0.000	0.000
41	G	79	VAL	0	-0.067	0.012	6.541	0.308	0.308	0.000	0.000	0.000	0.000
42	G	80	THR	0	0.028	0.008	8.792	-0.019	-0.019	0.000	0.000	0.000	0.000
43	G	81	LYS	1	0.925	0.948	11.532	0.369	0.369	0.000	0.000	0.000	0.000
44	G	82	CYS	0	0.013	0.002	11.607	-0.042	-0.042	0.000	0.000	0.000	0.000
45	G	83	GLY	0	0.037	0.013	12.174	0.048	0.048	0.000	0.000	0.000	0.000
46	G	84	ARG	1	0.899	0.960	12.152	0.057	0.057	0.000	0.000	0.000	0.000
47	G	85	LEU	0	0.039	0.071	11.678	-0.019	-0.019	0.000	0.000	0.000	0.000
48	G	86	ARG	1	0.774	0.896	13.568	0.208	0.208	0.000	0.000	0.000	0.000
49	G	87	HIS	1	0.890	0.936	16.254	0.231	0.231	0.000	0.000	0.000	0.000
50	G	88	LYS	1	0.967	1.000	18.318	0.187	0.187	0.000	0.000	0.000	0.000
51	G	89	GLU	-1	-0.910	-0.970	21.378	-0.180	-0.180	0.000	0.000	0.000	0.000
52	G	90	PRO	0	0.039	0.049	22.910	0.012	0.012	0.000	0.000	0.000	0.000
53	G	91	GLY	0	0.010	0.009	25.076	0.015	0.015	0.000	0.000	0.000	0.000
54	G	92	SER	0	-0.024	-0.039	26.817	-0.003	-0.003	0.000	0.000	0.000	0.000
55	G	93	GLY	0	0.030	0.029	29.058	-0.001	-0.001	0.000	0.000	0.000	0.000
56	G	94	SER	0	0.002	0.014	27.916	0.001	0.001	0.000	0.000	0.000	0.000
57	G	95	GLY	0	0.043	0.034	28.482	-0.010	-0.010	0.000	0.000	0.000	0.000
58	G	96	GLY	0	-0.025	-0.035	26.674	-0.005	-0.005	0.000	0.000	0.000	0.000
59	G	97	GLY	0	-0.053	-0.037	23.310	0.010	0.010	0.000	0.000	0.000	0.000
60	G	98	VAL	0	-0.001	0.016	18.340	-0.010	-0.010	0.000	0.000	0.000	0.000
61	G	99	TYR	0	0.019	0.021	14.509	0.041	0.041	0.000	0.000	0.000	0.000
62	G	100	TRP	0	0.007	-0.030	15.994	-0.008	-0.008	0.000	0.000	0.000	0.000
63	G	101	VAL	0	0.118	0.049	11.895	0.004	0.004	0.000	0.000	0.000	0.000
64	G	102	ASP	-1	-0.893	-0.901	14.926	-0.143	-0.143	0.000	0.000	0.000	0.000
65	G	103	SER	0	0.059	-0.002	16.237	-0.011	-0.011	0.000	0.000	0.000	0.000
66	G	104	GLN	0	-0.045	0.002	18.505	-0.005	-0.005	0.000	0.000	0.000	0.000
67	G	105	GLN	0	-0.037	-0.016	19.999	0.000	0.000	0.000	0.000	0.000	0.000
68	G	106	LYS	1	0.937	0.943	22.424	0.062	0.062	0.000	0.000	0.000	0.000
69	G	107	ARG	1	0.950	1.001	21.545	0.178	0.178	0.000	0.000	0.000	0.000
70	G	108	TYR	0	0.052	0.039	25.172	-0.006	-0.006	0.000	0.000	0.000	0.000
71	G	109	VAL	0	-0.057	-0.033	22.557	-0.006	-0.006	0.000	0.000	0.000	0.000
72	G	110	PRO	0	0.056	0.018	25.734	0.002	0.002	0.000	0.000	0.000	0.000
73	G	111	VAL	0	-0.051	-0.032	25.099	-0.019	-0.019	0.000	0.000	0.000	0.000
74	G	112	LYS	1	0.943	0.977	25.047	0.199	0.199	0.000	0.000	0.000	0.000
75	G	113	GLY	0	0.097	0.035	29.691	0.003	0.003	0.000	0.000	0.000	0.000
76	G	114	ASP	-1	-0.861	-0.930	28.708	-0.133	-0.133	0.000	0.000	0.000	0.000
77	G	115	HIS	0	0.010	0.022	31.565	0.002	0.002	0.000	0.000	0.000	0.000
78	G	116	VAL	0	-0.042	-0.015	32.241	-0.001	-0.001	0.000	0.000	0.000	0.000
79	G	117	ILE	0	-0.029	-0.019	35.046	0.003	0.003	0.000	0.000	0.000	0.000
80	G	118	GLY	0	-0.002	-0.031	36.976	-0.004	-0.004	0.000	0.000	0.000	0.000
81	G	119	ILE	0	0.025	0.030	37.610	0.004	0.004	0.000	0.000	0.000	0.000
82	G	120	VAL	0	0.023	0.017	40.307	-0.005	-0.005	0.000	0.000	0.000	0.000
83	G	121	THR	0	0.007	0.005	39.431	0.002	0.002	0.000	0.000	0.000	0.000
84	G	122	ALA	0	0.018	-0.007	41.809	0.003	0.003	0.000	0.000	0.000	0.000
85	G	123	LYS	1	0.887	0.957	43.732	0.056	0.056	0.000	0.000	0.000	0.000
86	G	124	SER	0	-0.074	-0.029	44.445	0.004	0.004	0.000	0.000	0.000	0.000
87	G	125	GLY	0	0.046	0.008	45.739	-0.002	-0.002	0.000	0.000	0.000	0.000
88	G	126	ASP	-1	-0.890	-0.971	46.968	-0.063	-0.063	0.000	0.000	0.000	0.000
89	G	127	ILE	0	0.028	0.013	41.093	0.000	0.000	0.000	0.000	0.000	0.000
90	G	128	PHE	0	0.004	-0.002	43.063	0.003	0.003	0.000	0.000	0.000	0.000
91	G	129	LYS	1	0.984	1.017	37.672	0.091	0.091	0.000	0.000	0.000	0.000
92	G	130	VAL	0	0.024	0.001	37.862	0.006	0.006	0.000	0.000	0.000	0.000
93	G	131	ASP	-1	-0.837	-0.904	34.848	-0.092	-0.092	0.000	0.000	0.000	0.000
94	G	132	VAL	0	-0.052	-0.050	31.831	0.003	0.003	0.000	0.000	0.000	0.000
95	G	133	GLY	0	-0.063	-0.033	31.897	-0.001	-0.001	0.000	0.000	0.000	0.000
96	G	134	GLY	0	0.046	0.031	28.596	-0.005	-0.005	0.000	0.000	0.000	0.000
97	G	135	SER	0	-0.117	-0.080	26.280	0.000	0.000	0.000	0.000	0.000	0.000
98	G	136	GLU	-1	-0.876	-0.934	28.398	-0.143	-0.143	0.000	0.000	0.000	0.000
99	G	137	PRO	0	-0.066	-0.014	31.849	0.002	0.002	0.000	0.000	0.000	0.000
100	G	138	ALA	0	0.071	0.028	33.197	-0.007	-0.007	0.000	0.000	0.000	0.000
101	G	139	SER	0	0.021	-0.026	35.340	0.008	0.008	0.000	0.000	0.000	0.000
102	G	140	LEU	0	-0.022	0.023	38.645	-0.001	-0.001	0.000	0.000	0.000	0.000
103	G	141	SER	0	0.068	0.038	41.531	0.002	0.002	0.000	0.000	0.000	0.000
104	G	142	TYR	0	-0.083	-0.024	44.251	0.004	0.004	0.000	0.000	0.000	0.000
105	G	143	LEU	0	-0.005	-0.038	46.614	0.003	0.003	0.000	0.000	0.000	0.000
106	G	144	SER	0	-0.003	-0.005	43.928	-0.004	-0.004	0.000	0.000	0.000	0.000
107	G	145	PHE	0	0.046	0.003	45.396	-0.001	-0.001	0.000	0.000	0.000	0.000
108	G	146	GLU	-1	-0.838	-0.885	48.694	-0.049	-0.049	0.000	0.000	0.000	0.000
109	G	147	GLY	0	0.014	0.013	50.842	0.003	0.003	0.000	0.000	0.000	0.000
110	G	148	ALA	0	-0.025	-0.007	52.367	-0.002	-0.002	0.000	0.000	0.000	0.000
111	G	149	THR	0	0.059	-0.014	54.443	0.001	0.001	0.000	0.000	0.000	0.000
112	G	150	LYS	1	0.897	0.968	55.496	0.045	0.045	0.000	0.000	0.000	0.000
113	G	151	ARG	1	0.940	0.970	53.973	0.045	0.045	0.000	0.000	0.000	0.000
114	G	152	ASN	0	0.038	-0.020	50.636	-0.002	-0.002	0.000	0.000	0.000	0.000
115	G	153	ARG	1	0.991	1.017	51.440	0.048	0.048	0.000	0.000	0.000	0.000
116	G	154	PRO	0	-0.044	-0.021	53.131	-0.001	-0.001	0.000	0.000	0.000	0.000
117	G	155	ASN	0	-0.059	0.011	52.309	0.000	0.000	0.000	0.000	0.000	0.000
118	G	156	VAL	0	0.116	0.029	47.669	-0.002	-0.002	0.000	0.000	0.000	0.000
119	G	157	GLN	0	-0.068	-0.024	48.460	0.000	0.000	0.000	0.000	0.000	0.000
120	G	158	VAL	0	0.088	0.059	46.046	-0.002	-0.002	0.000	0.000	0.000	0.000
121	G	159	GLY	0	-0.054	-0.015	45.090	0.002	0.002	0.000	0.000	0.000	0.000
122	G	160	ASP	-1	-0.896	-0.959	45.966	-0.047	-0.047	0.000	0.000	0.000	0.000
123	G	161	LEU	0	-0.007	-0.021	43.183	-0.003	-0.003	0.000	0.000	0.000	0.000
124	G	162	ILE	0	0.000	-0.011	41.286	0.001	0.001	0.000	0.000	0.000	0.000
125	G	163	TYR	0	0.043	0.037	37.757	-0.002	-0.002	0.000	0.000	0.000	0.000
126	G	164	GLY	0	0.055	0.004	38.734	0.002	0.002	0.000	0.000	0.000	0.000
127	G	165	GLN	0	0.054	0.013	34.800	0.002	0.002	0.000	0.000	0.000	0.000
128	G	166	PHE	0	-0.049	0.010	30.230	0.004	0.004	0.000	0.000	0.000	0.000
129	G	167	VAL	0	-0.027	-0.003	33.512	-0.004	-0.004	0.000	0.000	0.000	0.000
130	G	168	VAL	0	-0.061	-0.012	32.201	-0.008	-0.008	0.000	0.000	0.000	0.000
131	G	169	ALA	0	0.095	0.068	28.582	0.005	0.005	0.000	0.000	0.000	0.000
132	G	170	ASN	0	-0.081	-0.040	26.270	0.001	0.001	0.000	0.000	0.000	0.000
133	G	171	LYS	1	0.942	0.957	19.766	0.327	0.327	0.000	0.000	0.000	0.000
134	G	172	ASP	-1	-0.890	-0.937	23.959	-0.261	-0.261	0.000	0.000	0.000	0.000
135	G	173	MET	0	-0.079	-0.012	26.159	0.012	0.012	0.000	0.000	0.000	0.000
136	G	174	GLU	-1	-0.923	-0.953	28.701	-0.124	-0.124	0.000	0.000	0.000	0.000
137	G	175	PRO	0	-0.007	-0.035	29.792	0.002	0.002	0.000	0.000	0.000	0.000
138	G	176	GLU	-1	-0.944	-0.974	32.308	-0.101	-0.101	0.000	0.000	0.000	0.000
139	G	177	MET	0	-0.054	-0.045	35.529	-0.002	-0.002	0.000	0.000	0.000	0.000
140	G	178	VAL	0	-0.070	-0.017	37.503	0.004	0.004	0.000	0.000	0.000	0.000
141	G	179	CYS	0	-0.015	-0.036	40.363	-0.001	-0.001	0.000	0.000	0.000	0.000
142	G	180	ILE	0	0.034	0.027	43.031	0.002	0.002	0.000	0.000	0.000	0.000
143	G	181	ASP	-1	-0.892	-0.942	42.647	-0.072	-0.072	0.000	0.000	0.000	0.000
144	G	182	SER	0	-0.075	-0.033	41.077	0.000	0.000	0.000	0.000	0.000	0.000
145	G	183	CYS	0	0.000	0.000	40.435	-0.001	-0.001	0.000	0.000	0.000	0.000
146	G	184	GLY	0	0.033	0.000	42.877	0.001	0.001	0.000	0.000	0.000	0.000
147	G	185	ARG	1	0.839	0.908	44.482	0.075	0.075	0.000	0.000	0.000	0.000
148	G	186	ALA	0	0.040	0.050	46.770	0.002	0.002	0.000	0.000	0.000	0.000
149	G	187	ASN	0	-0.032	-0.066	46.637	-0.004	-0.004	0.000	0.000	0.000	0.000
150	G	188	GLY	0	0.045	0.040	43.935	0.002	0.002	0.000	0.000	0.000	0.000
151	G	189	MET	0	-0.092	-0.018	39.477	-0.001	-0.001	0.000	0.000	0.000	0.000
152	G	190	GLY	0	0.049	0.034	43.753	0.000	0.000	0.000	0.000	0.000	0.000
153	G	191	VAL	0	-0.052	-0.033	44.972	-0.001	-0.001	0.000	0.000	0.000	0.000
154	G	192	ILE	0	-0.046	-0.008	41.984	0.001	0.001	0.000	0.000	0.000	0.000
155	G	193	GLY	0	-0.007	-0.012	46.121	0.001	0.001	0.000	0.000	0.000	0.000
156	G	194	GLN	0	-0.035	-0.007	49.158	0.000	0.000	0.000	0.000	0.000	0.000
157	G	195	ASP	-1	-0.869	-0.936	51.137	-0.030	-0.030	0.000	0.000	0.000	0.000
158	G	196	GLY	0	0.024	-0.024	47.812	-0.001	-0.001	0.000	0.000	0.000	0.000
159	G	197	LEU	0	-0.038	-0.020	43.254	0.001	0.001	0.000	0.000	0.000	0.000
160	G	198	LEU	0	0.029	0.067	38.639	-0.002	-0.002	0.000	0.000	0.000	0.000
161	G	199	PHE	0	-0.021	0.000	38.704	0.001	0.001	0.000	0.000	0.000	0.000
162	G	200	LYS	1	0.952	0.956	32.604	0.048	0.048	0.000	0.000	0.000	0.000
163	G	201	VAL	0	0.055	0.066	32.797	0.003	0.003	0.000	0.000	0.000	0.000
164	G	202	THR	0	0.002	0.028	27.251	-0.008	-0.008	0.000	0.000	0.000	0.000
165	G	203	LEU	0	0.100	0.043	24.723	0.000	0.000	0.000	0.000	0.000	0.000
166	G	204	GLY	0	-0.033	-0.023	25.728	0.000	0.000	0.000	0.000	0.000	0.000
167	G	205	LEU	0	-0.014	-0.016	26.476	0.001	0.001	0.000	0.000	0.000	0.000
168	G	206	ILE	0	0.075	0.059	29.197	0.000	0.000	0.000	0.000	0.000	0.000
169	G	207	ARG	1	0.797	0.863	21.242	0.120	0.120	0.000	0.000	0.000	0.000
170	G	208	LYS	1	0.912	0.953	26.992	0.040	0.040	0.000	0.000	0.000	0.000
171	G	209	LEU	0	-0.081	-0.023	30.076	0.005	0.005	0.000	0.000	0.000	0.000
172	G	210	LEU	0	0.008	-0.009	31.908	0.002	0.002	0.000	0.000	0.000	0.000
173	G	211	ALA	0	-0.020	0.010	30.515	-0.004	-0.004	0.000	0.000	0.000	0.000
174	G	212	PRO	0	0.058	0.028	31.463	0.005	0.005	0.000	0.000	0.000	0.000
175	G	213	ASP	-1	-0.964	-0.981	31.049	-0.051	-0.051	0.000	0.000	0.000	0.000
176	G	214	CYS	0	-0.062	0.001	33.527	0.006	0.006	0.000	0.000	0.000	0.000
177	G	215	GLU	-1	-0.885	-0.997	35.411	-0.026	-0.026	0.000	0.000	0.000	0.000
178	G	216	ILE	0	0.008	-0.025	35.531	0.001	0.001	0.000	0.000	0.000	0.000
179	G	217	ILE	0	0.089	0.033	36.357	0.001	0.001	0.000	0.000	0.000	0.000
180	G	218	GLN	0	0.093	0.069	38.808	0.000	0.000	0.000	0.000	0.000	0.000
181	G	219	GLH	0	-0.147	-0.031	40.976	0.003	0.003	0.000	0.000	0.000	0.000
182	G	220	VAL	0	-0.013	-0.033	41.550	0.003	0.003	0.000	0.000	0.000	0.000
183	G	221	GLY	0	-0.047	-0.011	44.065	0.001	0.001	0.000	0.000	0.000	0.000
184	G	222	LYS	1	0.696	0.858	45.871	0.021	0.021	0.000	0.000	0.000	0.000
185	G	223	LEU	0	0.025	-0.001	47.131	0.000	0.000	0.000	0.000	0.000	0.000
186	G	224	TYR	0	-0.009	0.074	50.204	-0.001	-0.001	0.000	0.000	0.000	0.000
187	G	225	PRO	0	-0.089	-0.049	52.910	0.001	0.001	0.000	0.000	0.000	0.000
188	G	226	LEU	0	0.002	-0.035	45.967	0.000	0.000	0.000	0.000	0.000	0.000
189	G	227	GLU	-1	-0.881	-0.935	47.540	-0.036	-0.036	0.000	0.000	0.000	0.000
190	G	228	ILE	0	-0.014	-0.010	42.042	0.001	0.001	0.000	0.000	0.000	0.000
191	G	229	VAL	0	-0.007	0.006	39.732	-0.002	-0.002	0.000	0.000	0.000	0.000
192	G	230	PHE	0	-0.003	-0.018	36.204	0.001	0.001	0.000	0.000	0.000	0.000
193	G	231	GLY	0	0.001	0.002	35.239	-0.004	-0.004	0.000	0.000	0.000	0.000
194	G	232	MET	0	0.075	0.029	28.133	0.003	0.003	0.000	0.000	0.000	0.000
195	G	233	ASN	0	-0.035	-0.006	30.312	0.001	0.001	0.000	0.000	0.000	0.000
196	G	234	GLY	0	-0.047	-0.095	31.412	0.003	0.003	0.000	0.000	0.000	0.000
197	G	235	ARG	1	0.815	0.901	32.695	0.077	0.077	0.000	0.000	0.000	0.000
198	G	236	ILE	0	0.039	0.013	35.847	-0.001	-0.001	0.000	0.000	0.000	0.000
199	G	237	TRP	0	-0.029	0.010	39.156	0.002	0.002	0.000	0.000	0.000	0.000
200	G	238	VAL	0	0.017	-0.016	42.546	0.000	0.000	0.000	0.000	0.000	0.000
201	G	239	LYS	1	0.969	0.987	45.157	0.030	0.030	0.000	0.000	0.000	0.000
202	G	240	ALA	0	0.011	0.014	48.900	0.000	0.000	0.000	0.000	0.000	0.000
203	G	241	LYS	1	0.983	0.988	51.081	0.020	0.020	0.000	0.000	0.000	0.000
204	G	242	THR	0	0.065	0.006	54.100	-0.001	-0.001	0.000	0.000	0.000	0.000
205	G	243	ILE	0	0.126	0.077	51.417	-0.001	-0.001	0.000	0.000	0.000	0.000
206	G	244	GLN	0	0.119	0.029	50.657	-0.002	-0.002	0.000	0.000	0.000	0.000
207	G	245	GLN	0	-0.056	0.019	50.194	0.000	0.000	0.000	0.000	0.000	0.000
208	G	246	THR	0	0.006	-0.030	47.696	-0.001	-0.001	0.000	0.000	0.000	0.000
209	G	247	LEU	0	-0.015	-0.004	46.663	-0.001	-0.001	0.000	0.000	0.000	0.000
210	G	248	ILE	0	-0.051	-0.008	45.677	0.000	0.000	0.000	0.000	0.000	0.000
211	G	249	LEU	0	0.018	0.015	43.799	0.000	0.000	0.000	0.000	0.000	0.000
212	G	250	ALA	0	0.060	0.026	42.081	-0.001	-0.001	0.000	0.000	0.000	0.000
213	G	251	ASN	0	0.066	0.038	40.846	-0.001	-0.001	0.000	0.000	0.000	0.000
214	G	252	ILE	0	-0.082	-0.057	40.742	0.001	0.001	0.000	0.000	0.000	0.000
215	G	253	LEU	0	0.000	-0.101	38.578	0.000	0.000	0.000	0.000	0.000	0.000
216	G	254	GLU	-1	-0.975	-1.002	36.873	-0.026	-0.026	0.000	0.000	0.000	0.000
217	G	255	ALA	0	-0.036	-0.013	35.901	0.001	0.001	0.000	0.000	0.000	0.000
218	G	256	CYS	0	-0.165	0.012	35.929	0.001	0.001	0.000	0.000	0.000	0.000
219	G	257	GLU	-1	-0.876	-0.953	28.980	-0.032	-0.032	0.000	0.000	0.000	0.000
220	G	258	HIS	0	-0.015	-0.004	29.030	0.003	0.003	0.000	0.000	0.000	0.000
221	G	259	MET	0	0.042	0.036	33.912	0.002	0.002	0.000	0.000	0.000	0.000
222	G	260	THR	0	0.081	0.058	36.065	-0.001	-0.001	0.000	0.000	0.000	0.000
223	G	261	SER	0	0.038	0.013	34.975	-0.002	-0.002	0.000	0.000	0.000	0.000
224	G	262	ASP	-1	-0.790	-0.892	37.030	-0.009	-0.009	0.000	0.000	0.000	0.000
225	G	263	GLN	0	-0.046	-0.002	39.970	-0.001	-0.001	0.000	0.000	0.000	0.000
226	G	264	ARG	1	0.849	0.867	36.059	0.018	0.018	0.000	0.000	0.000	0.000
227	G	265	LYS	1	1.075	1.030	41.841	0.015	0.015	0.000	0.000	0.000	0.000
228	G	266	GLN	0	0.132	0.061	44.335	-0.003	-0.003	0.000	0.000	0.000	0.000
229	G	267	ILE	0	0.070	0.057	42.515	-0.001	-0.001	0.000	0.000	0.000	0.000
230	G	268	PHE	0	-0.007	-0.017	40.707	-0.001	-0.001	0.000	0.000	0.000	0.000
231	G	269	SER	0	-0.189	-0.092	46.190	-0.001	-0.001	0.000	0.000	0.000	0.000
232	G	270	ARG	1	0.771	0.915	48.586	0.010	0.010	0.000	0.000	0.000	0.000
233	G	271	LEU	0	0.095	0.045	46.257	0.000	0.000	0.000	0.000	0.000	0.000
234	G	272	ALA	0	-0.066	-0.050	49.502	0.000	0.000	0.000	0.000	0.000	0.000
235	G	273	GLH	0	-0.027	-0.013	51.151	0.000	0.000	0.000	0.000	0.000	0.000
236	G	274	SER	0	-0.026	0.018	53.468	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(G:16:ALA)