FMO DATABASE

FMODB ID: 5377Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2585448.454057
FMO2-HF: Nuclear repulsion	2494992.955585
FMO2-HF: Total energy	-90455.498473
FMO2-MP2: Total energy	-90716.495715

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.
-4.026	-2.039	2.984	-1.918	-3.052	-0.003

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 : -0.002 / q_NPA : -0.008

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	0.007	0.005	3.888	0.377	1.750	-0.016	-0.700	-0.658	0.001
4	G	19	ALA	0	0.083	0.042	6.715	-0.166	-0.166	0.000	0.000	0.000	0.000
5	G	20	ARG	1	0.897	0.955	10.036	0.164	0.164	0.000	0.000	0.000	0.000
6	G	21	THR	0	-0.017	-0.024	12.846	0.003	0.003	0.000	0.000	0.000	0.000
7	G	22	VAL	0	-0.037	0.006	7.987	0.038	0.038	0.000	0.000	0.000	0.000
8	G	23	LEU	0	0.048	0.016	5.763	0.092	0.092	0.000	0.000	0.000	0.000
9	G	24	GLY	0	0.043	0.039	10.221	-0.070	-0.070	0.000	0.000	0.000	0.000
10	G	25	GLN	0	-0.080	-0.051	11.663	-0.029	-0.029	0.000	0.000	0.000	0.000
11	G	26	VAL	0	-0.049	-0.038	12.092	-0.049	-0.049	0.000	0.000	0.000	0.000
12	G	27	VAL	0	0.020	0.030	7.668	0.064	0.064	0.000	0.000	0.000	0.000
13	G	28	LEU	0	0.025	-0.009	6.640	0.001	0.001	0.000	0.000	0.000	0.000
14	G	29	PRO	0	-0.065	-0.022	7.437	-0.089	-0.089	0.000	0.000	0.000	0.000
15	G	30	GLY	0	0.035	0.007	6.286	0.030	0.030	0.000	0.000	0.000	0.000
16	G	31	GLU	-1	-0.874	-0.929	2.490	-1.050	-0.294	1.024	-0.663	-1.116	-0.002
17	G	32	GLU	-1	-0.848	-0.909	2.046	-2.770	-3.027	1.971	-0.452	-1.261	-0.002
18	G	33	LEU	0	-0.094	-0.058	3.807	-0.699	-0.584	0.005	-0.103	-0.017	0.000
19	G	34	LEU	0	0.024	0.019	6.523	0.086	0.086	0.000	0.000	0.000	0.000
20	G	35	LEU	0	-0.013	-0.013	10.217	0.098	0.098	0.000	0.000	0.000	0.000
21	G	36	PRO	0	-0.034	-0.008	13.734	-0.033	-0.033	0.000	0.000	0.000	0.000
22	G	37	GLU	-1	-0.835	-0.902	15.541	-0.222	-0.222	0.000	0.000	0.000	0.000
23	G	38	GLN	0	-0.082	-0.063	17.915	-0.009	-0.009	0.000	0.000	0.000	0.000
24	G	39	GLU	-1	-0.863	-0.905	20.137	-0.156	-0.156	0.000	0.000	0.000	0.000
25	G	40	ASP	-1	-0.801	-0.927	16.321	-0.265	-0.265	0.000	0.000	0.000	0.000
26	G	41	ALA	0	-0.050	-0.026	19.251	0.002	0.002	0.000	0.000	0.000	0.000
27	G	42	GLU	-1	-0.783	-0.856	14.987	-0.338	-0.338	0.000	0.000	0.000	0.000
28	G	43	GLY	0	0.030	0.028	16.015	0.024	0.024	0.000	0.000	0.000	0.000
29	G	44	PRO	0	-0.034	-0.017	16.569	-0.015	-0.015	0.000	0.000	0.000	0.000
30	G	45	GLY	0	0.004	-0.012	13.960	0.004	0.004	0.000	0.000	0.000	0.000
31	G	46	GLY	0	0.013	0.010	11.198	-0.034	-0.034	0.000	0.000	0.000	0.000
32	G	47	ALA	0	-0.035	0.005	11.112	0.064	0.064	0.000	0.000	0.000	0.000
33	G	48	VAL	0	0.043	0.013	11.592	-0.073	-0.073	0.000	0.000	0.000	0.000
34	G	49	GLU	-1	-0.931	-0.961	10.300	-0.818	-0.818	0.000	0.000	0.000	0.000
35	G	50	ARG	1	0.833	0.898	11.528	0.328	0.328	0.000	0.000	0.000	0.000
36	G	74	GLY	0	0.004	-0.001	17.068	0.015	0.015	0.000	0.000	0.000	0.000
37	G	75	ASP	-1	-0.842	-0.897	14.720	-0.433	-0.433	0.000	0.000	0.000	0.000
38	G	76	ARG	1	0.772	0.854	6.937	1.149	1.149	0.000	0.000	0.000	0.000
39	G	77	LEU	0	0.027	0.028	9.060	0.104	0.104	0.000	0.000	0.000	0.000
40	G	78	LEU	0	0.046	0.035	6.304	-0.279	-0.279	0.000	0.000	0.000	0.000
41	G	79	VAL	0	-0.030	-0.019	6.496	0.208	0.208	0.000	0.000	0.000	0.000
42	G	80	THR	0	0.004	-0.013	8.160	-0.047	-0.047	0.000	0.000	0.000	0.000
43	G	81	LYS	1	0.847	0.908	10.974	0.296	0.296	0.000	0.000	0.000	0.000
44	G	82	CYS	0	-0.021	0.002	11.564	0.003	0.003	0.000	0.000	0.000	0.000
45	G	83	GLY	0	0.042	0.030	12.183	0.014	0.014	0.000	0.000	0.000	0.000
46	G	84	ARG	1	0.833	0.926	12.523	0.037	0.037	0.000	0.000	0.000	0.000
47	G	85	LEU	0	0.070	0.066	11.007	-0.014	-0.014	0.000	0.000	0.000	0.000
48	G	86	ARG	1	0.834	0.894	13.532	0.097	0.097	0.000	0.000	0.000	0.000
49	G	87	HIS	1	0.847	0.897	16.450	0.119	0.119	0.000	0.000	0.000	0.000
50	G	88	LYS	1	0.964	0.992	18.580	0.108	0.108	0.000	0.000	0.000	0.000
51	G	89	GLU	-1	-0.778	-0.886	20.523	-0.103	-0.103	0.000	0.000	0.000	0.000
52	G	90	PRO	0	0.056	0.037	22.733	0.008	0.008	0.000	0.000	0.000	0.000
53	G	91	GLY	0	-0.015	-0.011	25.307	0.008	0.008	0.000	0.000	0.000	0.000
54	G	92	SER	0	-0.027	-0.033	27.086	-0.001	-0.001	0.000	0.000	0.000	0.000
55	G	93	GLY	0	0.039	0.031	29.190	-0.002	-0.002	0.000	0.000	0.000	0.000
56	G	94	SER	0	-0.043	0.003	27.887	0.003	0.003	0.000	0.000	0.000	0.000
57	G	95	GLY	0	0.038	0.016	28.546	-0.006	-0.006	0.000	0.000	0.000	0.000
58	G	96	GLY	0	-0.021	-0.027	26.287	-0.005	-0.005	0.000	0.000	0.000	0.000
59	G	97	GLY	0	-0.021	-0.013	23.233	0.011	0.011	0.000	0.000	0.000	0.000
60	G	98	VAL	0	0.022	0.018	18.390	-0.007	-0.007	0.000	0.000	0.000	0.000
61	G	99	TYR	0	-0.073	-0.043	14.027	0.038	0.038	0.000	0.000	0.000	0.000
62	G	100	TRP	0	0.020	-0.008	15.846	-0.014	-0.014	0.000	0.000	0.000	0.000
63	G	101	VAL	0	0.023	0.014	11.785	0.006	0.006	0.000	0.000	0.000	0.000
64	G	102	ASP	-1	-0.850	-0.889	14.919	-0.057	-0.057	0.000	0.000	0.000	0.000
65	G	103	SER	0	0.064	-0.005	15.703	0.000	0.000	0.000	0.000	0.000	0.000
66	G	104	GLN	0	-0.004	0.000	18.209	-0.005	-0.005	0.000	0.000	0.000	0.000
67	G	105	GLN	0	-0.027	-0.013	19.304	-0.011	-0.011	0.000	0.000	0.000	0.000
68	G	106	LYS	1	0.944	0.962	22.182	0.058	0.058	0.000	0.000	0.000	0.000
69	G	107	ARG	1	0.892	0.965	21.412	0.137	0.137	0.000	0.000	0.000	0.000
70	G	108	TYR	0	0.033	0.025	24.387	-0.008	-0.008	0.000	0.000	0.000	0.000
71	G	109	VAL	0	-0.029	-0.027	21.642	-0.010	-0.010	0.000	0.000	0.000	0.000
72	G	110	PRO	0	0.053	0.033	24.983	0.004	0.004	0.000	0.000	0.000	0.000
73	G	111	VAL	0	-0.059	-0.022	23.854	-0.011	-0.011	0.000	0.000	0.000	0.000
74	G	112	LYS	1	0.956	0.959	25.032	0.126	0.126	0.000	0.000	0.000	0.000
75	G	113	GLY	0	0.062	0.060	29.123	0.002	0.002	0.000	0.000	0.000	0.000
76	G	114	ASP	-1	-0.860	-0.938	28.436	-0.084	-0.084	0.000	0.000	0.000	0.000
77	G	115	HIS	0	0.041	0.031	31.733	-0.001	-0.001	0.000	0.000	0.000	0.000
78	G	116	VAL	0	-0.026	-0.020	32.017	-0.001	-0.001	0.000	0.000	0.000	0.000
79	G	117	ILE	0	-0.017	-0.001	34.908	0.002	0.002	0.000	0.000	0.000	0.000
80	G	118	GLY	0	0.038	0.015	36.343	-0.003	-0.003	0.000	0.000	0.000	0.000
81	G	119	ILE	0	-0.031	-0.016	37.950	0.004	0.004	0.000	0.000	0.000	0.000
82	G	120	VAL	0	-0.026	0.000	40.069	-0.004	-0.004	0.000	0.000	0.000	0.000
83	G	121	THR	0	0.004	-0.005	39.059	0.001	0.001	0.000	0.000	0.000	0.000
84	G	122	ALA	0	0.023	0.000	41.652	0.002	0.002	0.000	0.000	0.000	0.000
85	G	123	LYS	1	0.839	0.924	43.588	0.044	0.044	0.000	0.000	0.000	0.000
86	G	124	SER	0	-0.037	-0.018	44.653	0.002	0.002	0.000	0.000	0.000	0.000
87	G	125	GLY	0	0.089	0.055	45.597	-0.002	-0.002	0.000	0.000	0.000	0.000
88	G	126	ASP	-1	-0.921	-0.963	47.110	-0.046	-0.046	0.000	0.000	0.000	0.000
89	G	127	ILE	0	0.021	0.011	40.813	0.000	0.000	0.000	0.000	0.000	0.000
90	G	128	PHE	0	-0.018	-0.028	42.882	0.002	0.002	0.000	0.000	0.000	0.000
91	G	129	LYS	1	0.833	0.923	36.528	0.077	0.077	0.000	0.000	0.000	0.000
92	G	130	VAL	0	0.008	0.002	37.689	0.004	0.004	0.000	0.000	0.000	0.000
93	G	131	ASP	-1	-0.784	-0.897	34.486	-0.071	-0.071	0.000	0.000	0.000	0.000
94	G	132	VAL	0	0.023	0.008	31.012	0.002	0.002	0.000	0.000	0.000	0.000
95	G	133	GLY	0	-0.047	-0.020	31.298	0.002	0.002	0.000	0.000	0.000	0.000
96	G	134	GLY	0	0.003	0.012	27.808	-0.003	-0.003	0.000	0.000	0.000	0.000
97	G	135	SER	0	-0.078	-0.057	25.825	-0.001	-0.001	0.000	0.000	0.000	0.000
98	G	136	GLU	-1	-0.881	-0.934	27.912	-0.117	-0.117	0.000	0.000	0.000	0.000
99	G	137	PRO	0	-0.058	-0.022	31.348	0.002	0.002	0.000	0.000	0.000	0.000
100	G	138	ALA	0	0.034	0.022	33.676	-0.005	-0.005	0.000	0.000	0.000	0.000
101	G	139	SER	0	0.002	-0.018	34.820	0.006	0.006	0.000	0.000	0.000	0.000
102	G	140	LEU	0	0.009	0.007	37.993	-0.001	-0.001	0.000	0.000	0.000	0.000
103	G	141	SER	0	0.054	0.045	40.804	0.002	0.002	0.000	0.000	0.000	0.000
104	G	142	TYR	0	-0.067	-0.050	43.825	0.003	0.003	0.000	0.000	0.000	0.000
105	G	143	LEU	0	0.002	0.006	46.643	0.002	0.002	0.000	0.000	0.000	0.000
106	G	144	SER	0	0.038	0.002	43.365	-0.002	-0.002	0.000	0.000	0.000	0.000
107	G	145	PHE	0	0.007	-0.008	44.565	0.000	0.000	0.000	0.000	0.000	0.000
108	G	146	GLU	-1	-0.837	-0.901	48.270	-0.031	-0.031	0.000	0.000	0.000	0.000
109	G	147	GLY	0	-0.055	-0.014	50.529	0.001	0.001	0.000	0.000	0.000	0.000
110	G	148	ALA	0	0.020	0.010	51.541	-0.002	-0.002	0.000	0.000	0.000	0.000
111	G	149	THR	0	0.018	-0.010	53.658	0.001	0.001	0.000	0.000	0.000	0.000
112	G	150	LYS	1	0.908	0.958	54.856	0.033	0.033	0.000	0.000	0.000	0.000
113	G	151	ARG	1	0.959	0.986	53.764	0.032	0.032	0.000	0.000	0.000	0.000
114	G	152	ASN	0	0.049	0.008	49.540	-0.001	-0.001	0.000	0.000	0.000	0.000
115	G	153	ARG	1	0.880	0.944	51.276	0.037	0.037	0.000	0.000	0.000	0.000
116	G	154	PRO	0	-0.021	-0.007	52.887	-0.001	-0.001	0.000	0.000	0.000	0.000
117	G	155	ASN	0	-0.035	-0.024	51.690	0.001	0.001	0.000	0.000	0.000	0.000
118	G	156	VAL	0	0.079	0.042	46.533	-0.001	-0.001	0.000	0.000	0.000	0.000
119	G	157	GLN	0	-0.041	-0.012	48.398	-0.001	-0.001	0.000	0.000	0.000	0.000
120	G	158	VAL	0	-0.002	-0.004	45.199	-0.001	-0.001	0.000	0.000	0.000	0.000
121	G	159	GLY	0	-0.008	0.000	44.655	0.002	0.002	0.000	0.000	0.000	0.000
122	G	160	ASP	-1	-0.831	-0.904	45.280	-0.036	-0.036	0.000	0.000	0.000	0.000
123	G	161	LEU	0	-0.014	-0.010	42.651	-0.003	-0.003	0.000	0.000	0.000	0.000
124	G	162	ILE	0	-0.025	-0.021	40.750	0.001	0.001	0.000	0.000	0.000	0.000
125	G	163	TYR	0	-0.012	-0.002	37.326	-0.002	-0.002	0.000	0.000	0.000	0.000
126	G	164	GLY	0	0.059	0.011	38.461	0.002	0.002	0.000	0.000	0.000	0.000
127	G	165	GLN	0	0.038	0.015	35.197	0.001	0.001	0.000	0.000	0.000	0.000
128	G	166	PHE	0	0.007	-0.006	29.750	0.001	0.001	0.000	0.000	0.000	0.000
129	G	167	VAL	0	-0.012	-0.005	32.812	-0.003	-0.003	0.000	0.000	0.000	0.000
130	G	168	VAL	0	-0.017	0.003	31.756	-0.004	-0.004	0.000	0.000	0.000	0.000
131	G	169	ALA	0	0.055	0.010	27.914	0.003	0.003	0.000	0.000	0.000	0.000
132	G	170	ASN	0	-0.095	-0.053	25.547	0.005	0.005	0.000	0.000	0.000	0.000
133	G	171	LYS	1	0.787	0.854	17.869	0.271	0.271	0.000	0.000	0.000	0.000
134	G	172	ASP	-1	-0.853	-0.908	23.640	-0.192	-0.192	0.000	0.000	0.000	0.000
135	G	173	MET	0	-0.066	-0.025	26.160	0.009	0.009	0.000	0.000	0.000	0.000
136	G	174	GLU	-1	-0.781	-0.856	28.942	-0.088	-0.088	0.000	0.000	0.000	0.000
137	G	175	PRO	0	-0.010	-0.002	29.777	0.002	0.002	0.000	0.000	0.000	0.000
138	G	176	GLU	-1	-0.904	-0.965	31.939	-0.072	-0.072	0.000	0.000	0.000	0.000
139	G	177	MET	0	-0.073	-0.046	35.376	0.000	0.000	0.000	0.000	0.000	0.000
140	G	178	VAL	0	-0.034	-0.012	37.313	0.002	0.002	0.000	0.000	0.000	0.000
141	G	179	CYS	0	-0.049	-0.034	40.014	0.000	0.000	0.000	0.000	0.000	0.000
142	G	180	ILE	0	0.000	0.007	42.781	0.002	0.002	0.000	0.000	0.000	0.000
143	G	181	ASP	-1	-0.800	-0.904	42.139	-0.048	-0.048	0.000	0.000	0.000	0.000
144	G	182	SER	0	-0.053	-0.033	40.276	0.001	0.001	0.000	0.000	0.000	0.000
145	G	183	CYS	0	-0.085	-0.042	40.388	-0.001	-0.001	0.000	0.000	0.000	0.000
146	G	184	GLY	0	0.034	0.015	42.862	0.001	0.001	0.000	0.000	0.000	0.000
147	G	185	ARG	1	0.821	0.898	43.661	0.051	0.051	0.000	0.000	0.000	0.000
148	G	186	ALA	0	0.060	0.057	46.947	0.001	0.001	0.000	0.000	0.000	0.000
149	G	187	ASN	0	-0.032	-0.043	46.424	-0.003	-0.003	0.000	0.000	0.000	0.000
150	G	188	GLY	0	0.010	0.020	43.504	0.002	0.002	0.000	0.000	0.000	0.000
151	G	189	MET	0	-0.048	-0.006	39.553	0.000	0.000	0.000	0.000	0.000	0.000
152	G	190	GLY	0	0.048	0.017	43.303	0.001	0.001	0.000	0.000	0.000	0.000
153	G	191	VAL	0	-0.030	-0.016	44.282	-0.001	-0.001	0.000	0.000	0.000	0.000
154	G	192	ILE	0	-0.024	-0.004	41.514	0.001	0.001	0.000	0.000	0.000	0.000
155	G	193	GLY	0	0.005	0.008	46.074	0.001	0.001	0.000	0.000	0.000	0.000
156	G	194	GLN	0	-0.041	-0.028	49.177	0.000	0.000	0.000	0.000	0.000	0.000
157	G	195	ASP	-1	-0.847	-0.928	51.016	-0.021	-0.021	0.000	0.000	0.000	0.000
158	G	196	GLY	0	0.013	-0.001	47.797	0.000	0.000	0.000	0.000	0.000	0.000
159	G	197	LEU	0	-0.048	-0.012	43.371	0.000	0.000	0.000	0.000	0.000	0.000
160	G	198	LEU	0	0.028	0.014	39.122	0.000	0.000	0.000	0.000	0.000	0.000
161	G	199	PHE	0	-0.001	0.000	38.101	0.000	0.000	0.000	0.000	0.000	0.000
162	G	200	LYS	1	0.952	0.969	32.051	0.036	0.036	0.000	0.000	0.000	0.000
163	G	201	VAL	0	0.005	0.016	32.487	0.003	0.003	0.000	0.000	0.000	0.000
164	G	202	THR	0	0.016	-0.001	27.071	-0.006	-0.006	0.000	0.000	0.000	0.000
165	G	203	LEU	0	0.072	0.029	24.318	0.003	0.003	0.000	0.000	0.000	0.000
166	G	204	GLY	0	-0.038	-0.026	25.677	0.000	0.000	0.000	0.000	0.000	0.000
167	G	205	LEU	0	-0.012	-0.001	26.322	0.003	0.003	0.000	0.000	0.000	0.000
168	G	206	ILE	0	0.015	0.024	28.913	0.002	0.002	0.000	0.000	0.000	0.000
169	G	207	ARG	1	0.839	0.898	21.086	0.069	0.069	0.000	0.000	0.000	0.000
170	G	208	LYS	1	0.851	0.900	27.359	0.012	0.012	0.000	0.000	0.000	0.000
171	G	209	LEU	0	-0.022	-0.003	30.623	0.004	0.004	0.000	0.000	0.000	0.000
172	G	210	LEU	0	0.007	-0.005	32.392	0.001	0.001	0.000	0.000	0.000	0.000
173	G	211	ALA	0	0.001	0.019	30.277	-0.002	-0.002	0.000	0.000	0.000	0.000
174	G	212	PRO	0	0.012	0.014	31.891	0.003	0.003	0.000	0.000	0.000	0.000
175	G	213	ASP	-1	-0.900	-0.955	31.445	-0.018	-0.018	0.000	0.000	0.000	0.000
176	G	214	CYS	0	-0.087	-0.024	33.413	0.004	0.004	0.000	0.000	0.000	0.000
177	G	215	GLU	-1	-0.801	-0.898	35.296	-0.006	-0.006	0.000	0.000	0.000	0.000
178	G	216	ILE	0	-0.020	-0.012	35.997	0.000	0.000	0.000	0.000	0.000	0.000
179	G	217	ILE	0	0.065	0.031	36.407	0.000	0.000	0.000	0.000	0.000	0.000
180	G	218	GLN	0	0.061	0.031	38.842	-0.001	-0.001	0.000	0.000	0.000	0.000
181	G	219	GLH	0	-0.046	-0.028	41.472	0.002	0.002	0.000	0.000	0.000	0.000
182	G	220	VAL	0	0.019	-0.009	41.588	0.001	0.001	0.000	0.000	0.000	0.000
183	G	221	GLY	0	0.013	0.016	44.158	0.000	0.000	0.000	0.000	0.000	0.000
184	G	222	LYS	1	0.814	0.923	46.064	0.007	0.007	0.000	0.000	0.000	0.000
185	G	223	LEU	0	-0.043	-0.013	46.663	0.001	0.001	0.000	0.000	0.000	0.000
186	G	224	TYR	0	-0.019	-0.003	49.906	-0.001	-0.001	0.000	0.000	0.000	0.000
187	G	225	PRO	0	-0.051	-0.023	52.919	0.001	0.001	0.000	0.000	0.000	0.000
188	G	226	LEU	0	-0.015	-0.032	45.681	0.000	0.000	0.000	0.000	0.000	0.000
189	G	227	GLU	-1	-0.857	-0.925	47.785	-0.023	-0.023	0.000	0.000	0.000	0.000
190	G	228	ILE	0	-0.007	-0.020	41.952	0.000	0.000	0.000	0.000	0.000	0.000
191	G	229	VAL	0	0.014	0.013	39.748	-0.001	-0.001	0.000	0.000	0.000	0.000
192	G	230	PHE	0	0.009	0.000	36.170	0.001	0.001	0.000	0.000	0.000	0.000
193	G	231	GLY	0	0.024	0.018	34.789	-0.002	-0.002	0.000	0.000	0.000	0.000
194	G	232	MET	0	-0.009	-0.026	27.840	0.003	0.003	0.000	0.000	0.000	0.000
195	G	233	ASN	0	-0.063	-0.042	29.344	0.000	0.000	0.000	0.000	0.000	0.000
196	G	234	GLY	0	0.021	-0.003	30.813	0.001	0.001	0.000	0.000	0.000	0.000
197	G	235	ARG	1	0.784	0.899	31.992	0.062	0.062	0.000	0.000	0.000	0.000
198	G	236	ILE	0	0.014	0.013	35.395	0.000	0.000	0.000	0.000	0.000	0.000
199	G	237	TRP	0	0.011	0.011	38.417	0.000	0.000	0.000	0.000	0.000	0.000
200	G	238	VAL	0	-0.012	-0.012	42.016	0.001	0.001	0.000	0.000	0.000	0.000
201	G	239	LYS	1	0.837	0.938	44.863	0.022	0.022	0.000	0.000	0.000	0.000
202	G	240	ALA	0	0.055	0.023	48.666	0.000	0.000	0.000	0.000	0.000	0.000
203	G	241	LYS	1	0.948	0.981	51.273	0.013	0.013	0.000	0.000	0.000	0.000
204	G	242	THR	0	0.006	0.005	54.188	0.000	0.000	0.000	0.000	0.000	0.000
205	G	243	ILE	0	0.100	0.052	51.049	0.000	0.000	0.000	0.000	0.000	0.000
206	G	244	GLN	0	0.055	0.025	50.658	-0.001	-0.001	0.000	0.000	0.000	0.000
207	G	245	GLN	0	0.037	0.008	50.173	0.000	0.000	0.000	0.000	0.000	0.000
208	G	246	THR	0	-0.015	0.002	47.249	0.000	0.000	0.000	0.000	0.000	0.000
209	G	247	LEU	0	0.026	0.001	45.847	-0.001	-0.001	0.000	0.000	0.000	0.000
210	G	248	ILE	0	-0.017	0.001	45.475	0.000	0.000	0.000	0.000	0.000	0.000
211	G	249	LEU	0	0.016	0.008	43.579	0.001	0.001	0.000	0.000	0.000	0.000
212	G	250	ALA	0	-0.006	0.003	41.966	0.000	0.000	0.000	0.000	0.000	0.000
213	G	251	ASN	0	0.024	0.010	40.731	0.000	0.000	0.000	0.000	0.000	0.000
214	G	252	ILE	0	-0.017	-0.017	40.664	0.001	0.001	0.000	0.000	0.000	0.000
215	G	253	LEU	0	0.009	-0.005	38.395	0.001	0.001	0.000	0.000	0.000	0.000
216	G	254	GLU	-1	-0.966	-0.987	36.419	-0.021	-0.021	0.000	0.000	0.000	0.000
217	G	255	ALA	0	-0.015	-0.001	35.597	0.000	0.000	0.000	0.000	0.000	0.000
218	G	256	CYS	0	-0.082	-0.041	36.325	0.003	0.003	0.000	0.000	0.000	0.000
219	G	257	GLU	-1	-0.848	-0.892	28.495	-0.009	-0.009	0.000	0.000	0.000	0.000
220	G	258	HIS	0	-0.032	-0.022	29.401	0.005	0.005	0.000	0.000	0.000	0.000
221	G	259	MET	0	0.019	0.014	34.356	0.001	0.001	0.000	0.000	0.000	0.000
222	G	260	THR	0	0.031	0.026	36.124	0.000	0.000	0.000	0.000	0.000	0.000
223	G	261	SER	0	0.011	0.003	35.444	-0.002	-0.002	0.000	0.000	0.000	0.000
224	G	262	ASP	-1	-0.806	-0.892	37.418	0.005	0.005	0.000	0.000	0.000	0.000
225	G	263	GLN	0	-0.001	0.004	40.487	-0.001	-0.001	0.000	0.000	0.000	0.000
226	G	264	ARG	1	0.862	0.903	35.227	0.002	0.002	0.000	0.000	0.000	0.000
227	G	265	LYS	1	0.753	0.889	41.890	0.001	0.001	0.000	0.000	0.000	0.000
228	G	266	GLN	0	0.045	-0.011	44.729	-0.002	-0.002	0.000	0.000	0.000	0.000
229	G	267	ILE	0	0.024	0.014	43.380	-0.001	-0.001	0.000	0.000	0.000	0.000
230	G	268	PHE	0	0.019	-0.004	40.083	-0.001	-0.001	0.000	0.000	0.000	0.000
231	G	269	SER	0	-0.001	-0.002	46.259	-0.001	-0.001	0.000	0.000	0.000	0.000
232	G	270	ARG	1	0.831	0.921	49.168	0.001	0.001	0.000	0.000	0.000	0.000
233	G	271	LEU	0	0.064	0.039	46.444	0.000	0.000	0.000	0.000	0.000	0.000
234	G	272	ALA	0	-0.002	0.002	49.931	0.000	0.000	0.000	0.000	0.000	0.000
235	G	273	GLH	0	-0.052	-0.005	51.672	0.001	0.001	0.000	0.000	0.000	0.000
236	G	274	SER	0	-0.049	-0.023	53.131	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)