FMO DATABASE

FMODB ID: 4322N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2594053.069839
FMO2-HF: Nuclear repulsion	2503601.888358
FMO2-HF: Total energy	-90451.18148
FMO2-MP2: Total energy	-90713.049914

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.
-5.414	-1.96	0.403	-1.574	-2.282	-0.002

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 : 0.005 / q_NPA : -0.006

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	0.017	0.006	3.839	0.200	1.764	-0.019	-0.793	-0.752	0.000
4	G	19	ALA	0	0.075	0.059	6.125	-0.136	-0.136	0.000	0.000	0.000	0.000
5	G	20	ARG	1	0.942	0.962	9.559	0.290	0.290	0.000	0.000	0.000	0.000
6	G	21	THR	0	-0.027	-0.041	11.964	-0.005	-0.005	0.000	0.000	0.000	0.000
7	G	22	VAL	0	-0.045	0.014	7.730	0.044	0.044	0.000	0.000	0.000	0.000
8	G	23	LEU	0	0.044	0.014	5.687	0.121	0.121	0.000	0.000	0.000	0.000
9	G	24	GLY	0	0.035	0.033	10.084	-0.069	-0.069	0.000	0.000	0.000	0.000
10	G	25	GLN	0	-0.062	-0.053	11.187	0.004	0.004	0.000	0.000	0.000	0.000
11	G	26	VAL	0	0.031	-0.001	12.148	-0.052	-0.052	0.000	0.000	0.000	0.000
12	G	27	VAL	0	0.010	0.026	7.453	0.075	0.075	0.000	0.000	0.000	0.000
13	G	28	LEU	0	-0.013	-0.019	6.833	0.115	0.115	0.000	0.000	0.000	0.000
14	G	29	PRO	0	-0.037	-0.013	7.760	-0.139	-0.139	0.000	0.000	0.000	0.000
15	G	30	GLY	0	0.009	-0.001	6.958	0.085	0.085	0.000	0.000	0.000	0.000
16	G	31	GLU	-1	-0.906	-0.961	3.138	-2.236	-1.142	0.131	-0.418	-0.806	-0.002
17	G	32	GLU	-1	-0.815	-0.886	2.551	-3.195	-2.573	0.284	-0.260	-0.646	0.000
18	G	33	LEU	0	-0.110	-0.090	3.844	-0.690	-0.516	0.007	-0.103	-0.078	0.000
19	G	34	LEU	0	0.035	0.051	6.511	0.171	0.171	0.000	0.000	0.000	0.000
20	G	35	LEU	0	-0.021	-0.005	10.197	0.059	0.059	0.000	0.000	0.000	0.000
21	G	36	PRO	0	-0.044	0.000	13.394	-0.019	-0.019	0.000	0.000	0.000	0.000
22	G	37	GLU	-1	-0.833	-0.930	14.719	-0.394	-0.394	0.000	0.000	0.000	0.000
23	G	38	GLN	0	-0.085	-0.067	18.031	0.003	0.003	0.000	0.000	0.000	0.000
24	G	39	GLU	-1	-0.876	-0.910	19.817	-0.222	-0.222	0.000	0.000	0.000	0.000
25	G	40	ASP	-1	-0.880	-0.959	16.914	-0.409	-0.409	0.000	0.000	0.000	0.000
26	G	41	ALA	0	-0.043	-0.005	19.704	0.003	0.003	0.000	0.000	0.000	0.000
27	G	42	GLU	-1	-0.729	-0.847	14.880	-0.476	-0.476	0.000	0.000	0.000	0.000
28	G	43	GLY	0	0.008	0.000	16.162	0.043	0.043	0.000	0.000	0.000	0.000
29	G	44	PRO	0	-0.071	-0.040	16.177	0.005	0.005	0.000	0.000	0.000	0.000
30	G	45	GLY	0	-0.022	-0.013	13.987	0.000	0.000	0.000	0.000	0.000	0.000
31	G	46	GLY	0	0.023	0.021	11.347	-0.070	-0.070	0.000	0.000	0.000	0.000
32	G	47	ALA	0	-0.020	-0.013	10.926	0.085	0.085	0.000	0.000	0.000	0.000
33	G	48	VAL	0	0.061	0.043	11.235	-0.125	-0.125	0.000	0.000	0.000	0.000
34	G	49	GLU	-1	-0.900	-0.954	10.753	-0.944	-0.944	0.000	0.000	0.000	0.000
35	G	50	ARG	1	0.786	0.928	11.125	0.395	0.395	0.000	0.000	0.000	0.000
36	G	74	GLY	0	0.010	0.004	16.844	0.017	0.017	0.000	0.000	0.000	0.000
37	G	75	ASP	-1	-0.809	-0.923	14.456	-0.545	-0.545	0.000	0.000	0.000	0.000
38	G	76	ARG	1	0.799	0.846	6.919	1.383	1.383	0.000	0.000	0.000	0.000
39	G	77	LEU	0	0.041	0.009	8.833	0.124	0.124	0.000	0.000	0.000	0.000
40	G	78	LEU	0	0.020	0.011	6.782	-0.396	-0.396	0.000	0.000	0.000	0.000
41	G	79	VAL	0	-0.052	0.013	6.950	0.304	0.304	0.000	0.000	0.000	0.000
42	G	80	THR	0	0.008	-0.003	8.820	-0.020	-0.020	0.000	0.000	0.000	0.000
43	G	81	LYS	1	0.879	0.924	11.561	0.405	0.405	0.000	0.000	0.000	0.000
44	G	82	CYS	0	-0.017	-0.010	11.587	-0.037	-0.037	0.000	0.000	0.000	0.000
45	G	83	GLY	0	0.026	0.007	12.179	0.056	0.056	0.000	0.000	0.000	0.000
46	G	84	ARG	1	0.903	0.971	12.168	0.090	0.090	0.000	0.000	0.000	0.000
47	G	85	LEU	0	0.007	0.029	11.182	-0.013	-0.013	0.000	0.000	0.000	0.000
48	G	86	ARG	1	0.793	0.876	13.597	0.232	0.232	0.000	0.000	0.000	0.000
49	G	87	HIS	1	0.847	0.895	16.279	0.215	0.215	0.000	0.000	0.000	0.000
50	G	88	LYS	1	0.969	1.005	18.347	0.186	0.186	0.000	0.000	0.000	0.000
51	G	89	GLU	-1	-0.809	-0.911	20.406	-0.192	-0.192	0.000	0.000	0.000	0.000
52	G	90	PRO	0	0.070	0.065	22.907	0.011	0.011	0.000	0.000	0.000	0.000
53	G	91	GLY	0	-0.019	-0.009	25.103	0.014	0.014	0.000	0.000	0.000	0.000
54	G	92	SER	0	-0.013	-0.035	26.846	-0.001	-0.001	0.000	0.000	0.000	0.000
55	G	93	GLY	0	0.017	0.026	29.081	-0.001	-0.001	0.000	0.000	0.000	0.000
56	G	94	SER	0	0.005	0.012	28.327	0.001	0.001	0.000	0.000	0.000	0.000
57	G	95	GLY	0	0.040	0.033	28.500	-0.009	-0.009	0.000	0.000	0.000	0.000
58	G	96	GLY	0	-0.027	-0.038	26.683	-0.005	-0.005	0.000	0.000	0.000	0.000
59	G	97	GLY	0	-0.047	-0.030	23.326	0.009	0.009	0.000	0.000	0.000	0.000
60	G	98	VAL	0	-0.002	0.012	18.748	-0.009	-0.009	0.000	0.000	0.000	0.000
61	G	99	TYR	0	-0.034	-0.014	14.434	0.043	0.043	0.000	0.000	0.000	0.000
62	G	100	TRP	0	-0.014	-0.047	16.000	-0.014	-0.014	0.000	0.000	0.000	0.000
63	G	101	VAL	0	0.091	0.050	11.723	0.003	0.003	0.000	0.000	0.000	0.000
64	G	102	ASP	-1	-0.886	-0.910	14.934	-0.162	-0.162	0.000	0.000	0.000	0.000
65	G	103	SER	0	0.084	0.010	16.131	-0.017	-0.017	0.000	0.000	0.000	0.000
66	G	104	GLN	0	-0.025	0.009	18.507	0.001	0.001	0.000	0.000	0.000	0.000
67	G	105	GLN	0	-0.030	-0.014	19.774	-0.007	-0.007	0.000	0.000	0.000	0.000
68	G	106	LYS	1	0.939	0.949	22.414	0.091	0.091	0.000	0.000	0.000	0.000
69	G	107	ARG	1	0.929	0.986	21.770	0.192	0.192	0.000	0.000	0.000	0.000
70	G	108	TYR	0	0.029	0.025	25.156	-0.008	-0.008	0.000	0.000	0.000	0.000
71	G	109	VAL	0	-0.040	-0.025	22.419	-0.006	-0.006	0.000	0.000	0.000	0.000
72	G	110	PRO	0	0.077	0.041	25.718	0.002	0.002	0.000	0.000	0.000	0.000
73	G	111	VAL	0	-0.053	-0.045	24.785	-0.016	-0.016	0.000	0.000	0.000	0.000
74	G	112	LYS	1	0.964	0.991	25.035	0.194	0.194	0.000	0.000	0.000	0.000
75	G	113	GLY	0	0.102	0.042	29.685	0.002	0.002	0.000	0.000	0.000	0.000
76	G	114	ASP	-1	-0.916	-0.948	29.215	-0.131	-0.131	0.000	0.000	0.000	0.000
77	G	115	HIS	0	0.066	0.047	32.115	0.004	0.004	0.000	0.000	0.000	0.000
78	G	116	VAL	0	-0.048	-0.015	32.290	-0.002	-0.002	0.000	0.000	0.000	0.000
79	G	117	ILE	0	-0.013	-0.023	35.039	0.004	0.004	0.000	0.000	0.000	0.000
80	G	118	GLY	0	-0.023	-0.027	36.964	-0.004	-0.004	0.000	0.000	0.000	0.000
81	G	119	ILE	0	0.002	0.012	37.861	0.004	0.004	0.000	0.000	0.000	0.000
82	G	120	VAL	0	0.032	0.020	40.284	-0.005	-0.005	0.000	0.000	0.000	0.000
83	G	121	THR	0	0.032	0.013	39.245	0.002	0.002	0.000	0.000	0.000	0.000
84	G	122	ALA	0	0.020	0.000	41.841	0.003	0.003	0.000	0.000	0.000	0.000
85	G	123	LYS	1	0.860	0.919	43.760	0.057	0.057	0.000	0.000	0.000	0.000
86	G	124	SER	0	-0.049	-0.016	44.556	0.004	0.004	0.000	0.000	0.000	0.000
87	G	125	GLY	0	0.061	0.026	45.759	-0.002	-0.002	0.000	0.000	0.000	0.000
88	G	126	ASP	-1	-0.882	-0.950	47.025	-0.061	-0.061	0.000	0.000	0.000	0.000
89	G	127	ILE	0	0.016	0.003	40.968	0.000	0.000	0.000	0.000	0.000	0.000
90	G	128	PHE	0	-0.009	-0.003	43.360	0.002	0.002	0.000	0.000	0.000	0.000
91	G	129	LYS	1	0.855	0.935	36.465	0.100	0.100	0.000	0.000	0.000	0.000
92	G	130	VAL	0	-0.022	-0.011	38.118	0.005	0.005	0.000	0.000	0.000	0.000
93	G	131	ASP	-1	-0.829	-0.925	34.950	-0.099	-0.099	0.000	0.000	0.000	0.000
94	G	132	VAL	0	-0.016	-0.022	31.584	0.003	0.003	0.000	0.000	0.000	0.000
95	G	133	GLY	0	-0.061	-0.038	31.876	-0.002	-0.002	0.000	0.000	0.000	0.000
96	G	134	GLY	0	0.025	0.027	28.571	-0.006	-0.006	0.000	0.000	0.000	0.000
97	G	135	SER	0	-0.096	-0.064	26.348	-0.001	-0.001	0.000	0.000	0.000	0.000
98	G	136	GLU	-1	-0.899	-0.948	28.427	-0.150	-0.150	0.000	0.000	0.000	0.000
99	G	137	PRO	0	-0.054	-0.012	31.876	0.001	0.001	0.000	0.000	0.000	0.000
100	G	138	ALA	0	0.045	0.014	33.226	-0.007	-0.007	0.000	0.000	0.000	0.000
101	G	139	SER	0	0.020	-0.016	35.370	0.007	0.007	0.000	0.000	0.000	0.000
102	G	140	LEU	0	0.011	0.007	38.673	-0.002	-0.002	0.000	0.000	0.000	0.000
103	G	141	SER	0	0.085	0.050	41.561	0.002	0.002	0.000	0.000	0.000	0.000
104	G	142	TYR	0	-0.131	-0.040	44.278	0.003	0.003	0.000	0.000	0.000	0.000
105	G	143	LEU	0	-0.008	-0.036	46.645	0.003	0.003	0.000	0.000	0.000	0.000
106	G	144	SER	0	0.011	0.009	43.719	-0.004	-0.004	0.000	0.000	0.000	0.000
107	G	145	PHE	0	0.025	-0.008	45.246	-0.001	-0.001	0.000	0.000	0.000	0.000
108	G	146	GLU	-1	-0.879	-0.916	48.682	-0.048	-0.048	0.000	0.000	0.000	0.000
109	G	147	GLY	0	0.003	0.010	50.832	0.003	0.003	0.000	0.000	0.000	0.000
110	G	148	ALA	0	-0.014	-0.004	52.372	-0.002	-0.002	0.000	0.000	0.000	0.000
111	G	149	THR	0	0.028	-0.023	54.560	0.001	0.001	0.000	0.000	0.000	0.000
112	G	150	LYS	1	0.917	0.977	55.523	0.044	0.044	0.000	0.000	0.000	0.000
113	G	151	ARG	1	0.967	0.980	54.031	0.044	0.044	0.000	0.000	0.000	0.000
114	G	152	ASN	0	0.024	-0.002	49.940	-0.001	-0.001	0.000	0.000	0.000	0.000
115	G	153	ARG	1	0.950	0.985	51.175	0.049	0.049	0.000	0.000	0.000	0.000
116	G	154	PRO	0	-0.040	-0.004	53.123	-0.001	-0.001	0.000	0.000	0.000	0.000
117	G	155	ASN	0	-0.037	-0.016	52.276	0.000	0.000	0.000	0.000	0.000	0.000
118	G	156	VAL	0	0.117	0.035	47.093	-0.002	-0.002	0.000	0.000	0.000	0.000
119	G	157	GLN	0	-0.063	-0.023	48.542	0.000	0.000	0.000	0.000	0.000	0.000
120	G	158	VAL	0	0.049	0.041	45.896	-0.002	-0.002	0.000	0.000	0.000	0.000
121	G	159	GLY	0	-0.035	-0.009	45.067	0.002	0.002	0.000	0.000	0.000	0.000
122	G	160	ASP	-1	-0.871	-0.929	45.947	-0.051	-0.051	0.000	0.000	0.000	0.000
123	G	161	LEU	0	-0.020	-0.029	43.027	-0.003	-0.003	0.000	0.000	0.000	0.000
124	G	162	ILE	0	-0.022	-0.010	41.256	0.001	0.001	0.000	0.000	0.000	0.000
125	G	163	TYR	0	0.054	0.045	37.667	-0.002	-0.002	0.000	0.000	0.000	0.000
126	G	164	GLY	0	0.073	0.017	38.725	0.003	0.003	0.000	0.000	0.000	0.000
127	G	165	GLN	0	0.069	0.019	35.180	0.000	0.000	0.000	0.000	0.000	0.000
128	G	166	PHE	0	-0.025	0.004	30.340	0.003	0.003	0.000	0.000	0.000	0.000
129	G	167	VAL	0	-0.043	-0.018	33.501	-0.004	-0.004	0.000	0.000	0.000	0.000
130	G	168	VAL	0	-0.028	-0.006	32.177	-0.007	-0.007	0.000	0.000	0.000	0.000
131	G	169	ALA	0	0.075	0.066	28.671	0.004	0.004	0.000	0.000	0.000	0.000
132	G	170	ASN	0	-0.078	-0.034	26.258	0.001	0.001	0.000	0.000	0.000	0.000
133	G	171	LYS	1	0.798	0.876	18.381	0.360	0.360	0.000	0.000	0.000	0.000
134	G	172	ASP	-1	-0.879	-0.932	23.979	-0.244	-0.244	0.000	0.000	0.000	0.000
135	G	173	MET	0	-0.077	-0.020	26.168	0.012	0.012	0.000	0.000	0.000	0.000
136	G	174	GLU	-1	-0.835	-0.889	28.718	-0.119	-0.119	0.000	0.000	0.000	0.000
137	G	175	PRO	0	-0.001	-0.037	30.016	0.002	0.002	0.000	0.000	0.000	0.000
138	G	176	GLU	-1	-0.935	-0.974	32.334	-0.095	-0.095	0.000	0.000	0.000	0.000
139	G	177	MET	0	-0.058	-0.043	35.556	-0.002	-0.002	0.000	0.000	0.000	0.000
140	G	178	VAL	0	-0.041	-0.020	37.486	0.004	0.004	0.000	0.000	0.000	0.000
141	G	179	CYS	0	-0.010	-0.017	40.352	-0.001	-0.001	0.000	0.000	0.000	0.000
142	G	180	ILE	0	-0.006	0.023	43.022	0.002	0.002	0.000	0.000	0.000	0.000
143	G	181	ASP	-1	-0.847	-0.924	42.642	-0.072	-0.072	0.000	0.000	0.000	0.000
144	G	182	SER	0	-0.033	-0.011	40.922	0.001	0.001	0.000	0.000	0.000	0.000
145	G	183	CYS	0	-0.047	-0.023	40.616	-0.001	-0.001	0.000	0.000	0.000	0.000
146	G	184	GLY	0	0.023	-0.007	42.878	0.002	0.002	0.000	0.000	0.000	0.000
147	G	185	ARG	1	0.818	0.901	44.317	0.072	0.072	0.000	0.000	0.000	0.000
148	G	186	ALA	0	0.048	0.054	46.846	0.002	0.002	0.000	0.000	0.000	0.000
149	G	187	ASN	0	-0.026	-0.052	46.626	-0.003	-0.003	0.000	0.000	0.000	0.000
150	G	188	GLY	0	0.038	0.034	43.936	0.002	0.002	0.000	0.000	0.000	0.000
151	G	189	MET	0	-0.065	-0.024	39.699	0.000	0.000	0.000	0.000	0.000	0.000
152	G	190	GLY	0	0.057	0.036	43.750	0.000	0.000	0.000	0.000	0.000	0.000
153	G	191	VAL	0	-0.037	-0.032	44.966	-0.002	-0.002	0.000	0.000	0.000	0.000
154	G	192	ILE	0	-0.044	-0.024	41.578	0.001	0.001	0.000	0.000	0.000	0.000
155	G	193	GLY	0	-0.012	-0.010	46.116	0.001	0.001	0.000	0.000	0.000	0.000
156	G	194	GLN	0	-0.035	-0.008	49.154	0.000	0.000	0.000	0.000	0.000	0.000
157	G	195	ASP	-1	-0.861	-0.934	51.110	-0.035	-0.035	0.000	0.000	0.000	0.000
158	G	196	GLY	0	0.015	-0.012	47.706	-0.001	-0.001	0.000	0.000	0.000	0.000
159	G	197	LEU	0	-0.053	-0.031	43.470	0.001	0.001	0.000	0.000	0.000	0.000
160	G	198	LEU	0	0.044	0.074	39.171	-0.002	-0.002	0.000	0.000	0.000	0.000
161	G	199	PHE	0	0.002	0.005	38.130	0.001	0.001	0.000	0.000	0.000	0.000
162	G	200	LYS	1	0.943	0.960	32.221	0.065	0.065	0.000	0.000	0.000	0.000
163	G	201	VAL	0	0.087	0.043	32.767	0.003	0.003	0.000	0.000	0.000	0.000
164	G	202	THR	0	-0.020	0.011	27.230	-0.008	-0.008	0.000	0.000	0.000	0.000
165	G	203	LEU	0	0.114	0.059	24.716	0.002	0.002	0.000	0.000	0.000	0.000
166	G	204	GLY	0	-0.030	-0.010	25.744	0.002	0.002	0.000	0.000	0.000	0.000
167	G	205	LEU	0	-0.023	-0.020	26.491	0.002	0.002	0.000	0.000	0.000	0.000
168	G	206	ILE	0	0.060	0.061	29.353	0.001	0.001	0.000	0.000	0.000	0.000
169	G	207	ARG	1	0.797	0.872	21.308	0.143	0.143	0.000	0.000	0.000	0.000
170	G	208	LYS	1	0.853	0.903	27.305	0.062	0.062	0.000	0.000	0.000	0.000
171	G	209	LEU	0	-0.059	-0.020	30.100	0.005	0.005	0.000	0.000	0.000	0.000
172	G	210	LEU	0	-0.014	-0.020	31.970	0.003	0.003	0.000	0.000	0.000	0.000
173	G	211	ALA	0	-0.039	-0.001	30.238	-0.002	-0.002	0.000	0.000	0.000	0.000
174	G	212	PRO	0	0.058	0.029	31.549	0.005	0.005	0.000	0.000	0.000	0.000
175	G	213	ASP	-1	-0.950	-0.973	31.260	-0.061	-0.061	0.000	0.000	0.000	0.000
176	G	214	CYS	0	-0.070	-0.019	33.494	0.005	0.005	0.000	0.000	0.000	0.000
177	G	215	GLU	-1	-0.814	-0.915	35.442	-0.031	-0.031	0.000	0.000	0.000	0.000
178	G	216	ILE	0	0.013	-0.001	35.957	0.001	0.001	0.000	0.000	0.000	0.000
179	G	217	ILE	0	0.079	0.041	36.198	0.002	0.002	0.000	0.000	0.000	0.000
180	G	218	GLN	0	0.083	0.047	38.859	0.001	0.001	0.000	0.000	0.000	0.000
181	G	219	GLH	0	-0.083	-0.029	41.242	0.003	0.003	0.000	0.000	0.000	0.000
182	G	220	VAL	0	-0.002	-0.021	41.901	0.003	0.003	0.000	0.000	0.000	0.000
183	G	221	GLY	0	-0.047	-0.014	44.088	0.001	0.001	0.000	0.000	0.000	0.000
184	G	222	LYS	1	0.711	0.861	45.977	0.029	0.029	0.000	0.000	0.000	0.000
185	G	223	LEU	0	0.034	0.000	46.926	0.000	0.000	0.000	0.000	0.000	0.000
186	G	224	TYR	0	-0.032	0.047	50.154	-0.001	-0.001	0.000	0.000	0.000	0.000
187	G	225	PRO	0	-0.066	-0.039	52.928	0.001	0.001	0.000	0.000	0.000	0.000
188	G	226	LEU	0	-0.013	-0.044	45.739	0.000	0.000	0.000	0.000	0.000	0.000
189	G	227	GLU	-1	-0.827	-0.906	47.522	-0.039	-0.039	0.000	0.000	0.000	0.000
190	G	228	ILE	0	0.000	-0.017	41.949	0.000	0.000	0.000	0.000	0.000	0.000
191	G	229	VAL	0	-0.004	-0.003	39.676	-0.001	-0.001	0.000	0.000	0.000	0.000
192	G	230	PHE	0	-0.003	-0.013	36.208	0.001	0.001	0.000	0.000	0.000	0.000
193	G	231	GLY	0	0.018	0.016	35.239	-0.003	-0.003	0.000	0.000	0.000	0.000
194	G	232	MET	0	0.071	0.027	28.031	0.002	0.002	0.000	0.000	0.000	0.000
195	G	233	ASN	0	-0.079	-0.027	30.312	0.001	0.001	0.000	0.000	0.000	0.000
196	G	234	GLY	0	-0.046	-0.083	31.406	0.002	0.002	0.000	0.000	0.000	0.000
197	G	235	ARG	1	0.808	0.907	32.694	0.089	0.089	0.000	0.000	0.000	0.000
198	G	236	ILE	0	0.037	0.017	35.842	0.000	0.000	0.000	0.000	0.000	0.000
199	G	237	TRP	0	-0.005	0.010	39.158	0.002	0.002	0.000	0.000	0.000	0.000
200	G	238	VAL	0	-0.023	-0.011	42.546	0.000	0.000	0.000	0.000	0.000	0.000
201	G	239	LYS	1	0.913	0.949	45.161	0.037	0.037	0.000	0.000	0.000	0.000
202	G	240	ALA	0	-0.004	0.009	48.905	0.000	0.000	0.000	0.000	0.000	0.000
203	G	241	LYS	1	0.984	0.988	51.090	0.025	0.025	0.000	0.000	0.000	0.000
204	G	242	THR	0	-0.029	-0.009	54.570	0.000	0.000	0.000	0.000	0.000	0.000
205	G	243	ILE	0	0.103	0.063	51.243	-0.001	-0.001	0.000	0.000	0.000	0.000
206	G	244	GLN	0	0.094	0.027	50.663	-0.002	-0.002	0.000	0.000	0.000	0.000
207	G	245	GLN	0	0.078	0.049	50.204	0.000	0.000	0.000	0.000	0.000	0.000
208	G	246	THR	0	0.002	-0.013	47.361	-0.001	-0.001	0.000	0.000	0.000	0.000
209	G	247	LEU	0	-0.011	-0.013	46.298	-0.002	-0.002	0.000	0.000	0.000	0.000
210	G	248	ILE	0	-0.042	-0.009	45.687	-0.001	-0.001	0.000	0.000	0.000	0.000
211	G	249	LEU	0	0.039	0.024	43.850	-0.001	-0.001	0.000	0.000	0.000	0.000
212	G	250	ALA	0	0.030	0.016	42.097	-0.002	-0.002	0.000	0.000	0.000	0.000
213	G	251	ASN	0	0.034	0.032	40.856	0.000	0.000	0.000	0.000	0.000	0.000
214	G	252	ILE	0	-0.040	-0.038	40.755	0.000	0.000	0.000	0.000	0.000	0.000
215	G	253	LEU	0	-0.002	-0.027	38.519	-0.001	-0.001	0.000	0.000	0.000	0.000
216	G	254	GLU	-1	-0.991	-0.998	36.852	-0.042	-0.042	0.000	0.000	0.000	0.000
217	G	255	ALA	0	-0.034	-0.010	35.913	-0.001	-0.001	0.000	0.000	0.000	0.000
218	G	256	CYS	0	-0.107	-0.046	35.950	0.001	0.001	0.000	0.000	0.000	0.000
219	G	257	GLU	-1	-0.809	-0.883	28.655	-0.052	-0.052	0.000	0.000	0.000	0.000
220	G	258	HIS	0	-0.024	-0.009	28.970	0.005	0.005	0.000	0.000	0.000	0.000
221	G	259	MET	0	0.031	0.022	33.941	0.003	0.003	0.000	0.000	0.000	0.000
222	G	260	THR	0	0.023	0.036	36.101	-0.001	-0.001	0.000	0.000	0.000	0.000
223	G	261	SER	0	0.027	0.008	34.985	-0.002	-0.002	0.000	0.000	0.000	0.000
224	G	262	ASP	-1	-0.816	-0.921	37.069	-0.019	-0.019	0.000	0.000	0.000	0.000
225	G	263	GLN	0	0.010	0.011	40.119	-0.001	-0.001	0.000	0.000	0.000	0.000
226	G	264	ARG	1	0.871	0.916	35.417	0.033	0.033	0.000	0.000	0.000	0.000
227	G	265	LYS	1	0.934	0.965	41.871	0.027	0.027	0.000	0.000	0.000	0.000
228	G	266	GLN	0	0.093	0.034	44.368	-0.001	-0.001	0.000	0.000	0.000	0.000
229	G	267	ILE	0	0.084	0.030	43.000	-0.001	-0.001	0.000	0.000	0.000	0.000
230	G	268	PHE	0	-0.088	-0.040	40.309	-0.001	-0.001	0.000	0.000	0.000	0.000
231	G	269	SER	0	-0.118	-0.068	46.216	-0.001	-0.001	0.000	0.000	0.000	0.000
232	G	270	ARG	1	0.785	0.924	48.640	0.017	0.017	0.000	0.000	0.000	0.000
233	G	271	LEU	0	0.095	0.036	46.486	0.001	0.001	0.000	0.000	0.000	0.000
234	G	272	ALA	0	-0.062	-0.049	49.533	0.000	0.000	0.000	0.000	0.000	0.000
235	G	273	GLH	0	-0.047	-0.015	51.174	0.001	0.001	0.000	0.000	0.000	0.000
236	G	274	SER	0	-0.015	0.021	53.387	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)