FMO DATABASE

FMODB ID: 6NLYZ

Calculation Name: 3NBI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3NBI

Chain ID: A

ChEMBL ID:

UniProt ID: Q9H9A7

Base Structure: X-ray

Registration Date: 2023-06-21

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	193
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2011468.729209
FMO2-HF: Nuclear repulsion	1935287.999359
FMO2-HF: Total energy	-76180.729851
FMO2-MP2: Total energy	-76404.116429

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:2:ASN)

Summations of interaction energy for fragment #1(A:2:ASN)

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.
-9.643	-4.919	0.237	-1.839	-3.123	0.001

Interaction energy analysis for fragmet #1(A:2:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.006 / q_NPA : -0.017

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	4	THR	0	0.064	0.031	3.601	-2.039	0.226	-0.007	-1.028	-1.231	0.000
4	A	5	SER	0	-0.091	-0.035	2.803	-0.974	-0.056	0.146	-0.330	-0.734	-0.001
5	A	6	ILE	0	0.012	0.003	3.249	-0.762	0.487	0.100	-0.437	-0.912	0.002
6	A	7	ALA	0	0.082	0.033	6.074	-0.143	-0.143	0.000	0.000	0.000	0.000
7	A	8	LEU	0	0.052	0.033	7.493	-0.027	-0.027	0.000	0.000	0.000	0.000
8	A	9	ARG	1	0.877	0.942	7.168	-2.355	-2.355	0.000	0.000	0.000	0.000
9	A	10	ALA	0	0.029	0.012	10.152	-0.086	-0.086	0.000	0.000	0.000	0.000
10	A	11	GLU	-1	-0.916	-0.951	11.905	0.254	0.254	0.000	0.000	0.000	0.000
11	A	12	THR	0	-0.053	-0.041	12.744	-0.062	-0.062	0.000	0.000	0.000	0.000
12	A	13	TRP	0	-0.019	-0.016	14.427	-0.042	-0.042	0.000	0.000	0.000	0.000
13	A	14	LEU	0	0.030	0.020	15.983	-0.048	-0.048	0.000	0.000	0.000	0.000
14	A	15	LEU	0	0.027	0.031	17.879	-0.041	-0.041	0.000	0.000	0.000	0.000
15	A	16	ALA	0	-0.052	-0.036	18.930	-0.031	-0.031	0.000	0.000	0.000	0.000
16	A	17	ALA	0	-0.064	-0.027	20.000	-0.024	-0.024	0.000	0.000	0.000	0.000
17	A	18	TRP	0	-0.028	-0.026	20.170	-0.042	-0.042	0.000	0.000	0.000	0.000
18	A	19	HIS	1	0.791	0.902	22.725	-0.218	-0.218	0.000	0.000	0.000	0.000
19	A	20	VAL	0	0.029	0.029	20.057	-0.014	-0.014	0.000	0.000	0.000	0.000
20	A	21	LYS	1	0.933	0.966	19.713	-0.126	-0.126	0.000	0.000	0.000	0.000
21	A	22	VAL	0	0.029	0.012	15.984	-0.019	-0.019	0.000	0.000	0.000	0.000
22	A	23	PRO	0	0.041	0.045	17.317	0.028	0.028	0.000	0.000	0.000	0.000
23	A	24	PRO	0	0.055	0.008	12.960	-0.014	-0.014	0.000	0.000	0.000	0.000
24	A	25	MET	0	0.007	0.002	13.159	0.000	0.000	0.000	0.000	0.000	0.000
25	A	26	TRP	0	0.074	0.034	15.230	-0.034	-0.034	0.000	0.000	0.000	0.000
26	A	27	LEU	0	0.004	0.002	11.762	-0.038	-0.038	0.000	0.000	0.000	0.000
27	A	28	GLU	-1	-0.856	-0.942	7.777	0.509	0.509	0.000	0.000	0.000	0.000
28	A	29	ALA	0	0.000	0.021	10.926	-0.191	-0.191	0.000	0.000	0.000	0.000
29	A	30	CYS	0	-0.037	-0.005	13.534	-0.084	-0.084	0.000	0.000	0.000	0.000
30	A	31	ILE	0	-0.016	-0.021	7.792	0.012	0.012	0.000	0.000	0.000	0.000
31	A	32	ASN	0	-0.065	-0.047	8.636	-0.465	-0.465	0.000	0.000	0.000	0.000
32	A	33	TRP	0	0.038	0.024	10.131	-0.091	-0.091	0.000	0.000	0.000	0.000
33	A	34	ILE	0	0.010	-0.003	11.449	0.009	0.009	0.000	0.000	0.000	0.000
34	A	35	GLN	0	-0.093	-0.050	4.201	0.096	0.166	-0.001	-0.010	-0.059	0.000
35	A	36	GLU	-1	-0.966	-0.987	9.716	-0.858	-0.858	0.000	0.000	0.000	0.000
36	A	37	GLU	-1	-0.887	-0.924	12.486	-0.288	-0.288	0.000	0.000	0.000	0.000
37	A	38	ASN	0	-0.075	-0.044	11.764	0.095	0.095	0.000	0.000	0.000	0.000
38	A	39	ASN	0	-0.058	-0.018	12.643	0.002	0.002	0.000	0.000	0.000	0.000
39	A	40	ASN	0	-0.019	-0.002	9.044	-0.267	-0.267	0.000	0.000	0.000	0.000
40	A	41	VAL	0	0.047	0.019	3.776	-0.096	-0.016	0.000	-0.017	-0.063	0.000
41	A	42	ASN	0	-0.066	-0.042	4.382	-1.857	-1.715	-0.001	-0.017	-0.124	0.000
42	A	43	LEU	0	0.034	0.040	6.144	0.457	0.457	0.000	0.000	0.000	0.000
43	A	44	SER	0	-0.040	-0.038	7.548	0.509	0.509	0.000	0.000	0.000	0.000
44	A	45	GLN	0	0.026	-0.015	7.731	0.552	0.552	0.000	0.000	0.000	0.000
45	A	46	ALA	0	-0.013	-0.007	9.660	-0.212	-0.212	0.000	0.000	0.000	0.000
46	A	47	GLN	0	0.030	0.022	12.147	-0.047	-0.047	0.000	0.000	0.000	0.000
47	A	48	MET	0	0.038	0.049	8.424	-0.055	-0.055	0.000	0.000	0.000	0.000
48	A	49	ASN	0	0.022	0.001	11.445	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	50	LYS	1	0.922	0.969	13.780	-0.243	-0.243	0.000	0.000	0.000	0.000
50	A	51	GLN	0	0.030	0.010	13.383	-0.067	-0.067	0.000	0.000	0.000	0.000
51	A	52	VAL	0	0.033	0.025	12.665	-0.036	-0.036	0.000	0.000	0.000	0.000
52	A	53	PHE	0	-0.043	-0.028	15.697	-0.021	-0.021	0.000	0.000	0.000	0.000
53	A	54	GLU	-1	-0.917	-0.970	18.890	0.056	0.056	0.000	0.000	0.000	0.000
54	A	55	GLN	0	0.061	0.030	16.969	-0.011	-0.011	0.000	0.000	0.000	0.000
55	A	56	TRP	0	0.015	0.011	19.663	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	57	LEU	0	-0.053	-0.033	21.337	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	58	LEU	0	-0.004	0.012	22.796	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	59	THR	0	-0.037	-0.024	22.019	-0.019	-0.019	0.000	0.000	0.000	0.000
59	A	60	ASP	-1	-0.698	-0.799	24.478	0.011	0.011	0.000	0.000	0.000	0.000
60	A	61	LEU	0	-0.021	-0.028	24.921	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	62	ARG	1	0.795	0.863	26.274	0.008	0.008	0.000	0.000	0.000	0.000
62	A	63	ASP	-1	-0.905	-0.944	23.919	-0.046	-0.046	0.000	0.000	0.000	0.000
63	A	64	LEU	0	-0.118	-0.061	20.853	0.002	0.002	0.000	0.000	0.000	0.000
64	A	65	GLU	-1	-0.925	-0.956	22.596	0.002	0.002	0.000	0.000	0.000	0.000
65	A	66	HIS	0	-0.025	-0.025	19.961	0.002	0.002	0.000	0.000	0.000	0.000
66	A	67	PRO	0	-0.020	0.002	23.999	0.002	0.002	0.000	0.000	0.000	0.000
67	A	68	LEU	0	-0.079	-0.046	23.874	0.015	0.015	0.000	0.000	0.000	0.000
68	A	69	LEU	0	-0.066	-0.044	27.297	0.007	0.007	0.000	0.000	0.000	0.000
69	A	70	PRO	0	-0.039	-0.021	30.892	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	71	ASP	-1	-0.895	-0.948	32.388	0.048	0.048	0.000	0.000	0.000	0.000
71	A	72	GLY	0	0.082	0.043	33.936	0.001	0.001	0.000	0.000	0.000	0.000
72	A	73	ILE	0	-0.072	-0.043	35.630	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	74	LEU	0	-0.022	-0.023	37.690	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	75	GLU	-1	-0.949	-0.958	40.177	0.034	0.034	0.000	0.000	0.000	0.000
75	A	76	ILE	0	-0.031	0.001	40.013	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	77	PRO	0	0.001	-0.006	43.473	0.000	0.000	0.000	0.000	0.000	0.000
77	A	78	LYS	1	0.917	0.936	45.791	-0.043	-0.043	0.000	0.000	0.000	0.000
78	A	79	GLY	0	0.008	0.017	42.945	0.000	0.000	0.000	0.000	0.000	0.000
79	A	80	GLU	-1	-0.902	-0.930	40.592	0.063	0.063	0.000	0.000	0.000	0.000
80	A	81	LEU	0	0.000	0.013	33.716	0.001	0.001	0.000	0.000	0.000	0.000
81	A	82	ASN	0	0.032	0.011	35.005	0.002	0.002	0.000	0.000	0.000	0.000
82	A	83	GLY	0	0.009	0.023	31.063	0.002	0.002	0.000	0.000	0.000	0.000
83	A	84	PHE	0	-0.048	-0.033	27.451	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	85	TYR	0	-0.015	-0.027	27.717	0.007	0.007	0.000	0.000	0.000	0.000
85	A	86	ALA	0	-0.001	0.011	25.233	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	87	LEU	0	0.000	-0.004	26.888	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	88	GLN	0	0.046	0.019	29.011	0.004	0.004	0.000	0.000	0.000	0.000
88	A	89	ILE	0	-0.048	-0.027	31.023	0.000	0.000	0.000	0.000	0.000	0.000
89	A	90	ASN	0	0.047	0.036	33.689	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	91	SER	0	0.065	0.033	35.620	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	92	LEU	0	-0.025	-0.010	38.899	0.005	0.005	0.000	0.000	0.000	0.000
92	A	93	VAL	0	0.071	0.042	41.468	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	94	ASP	-1	-0.757	-0.883	45.153	0.024	0.024	0.000	0.000	0.000	0.000
94	A	95	VAL	0	0.014	0.001	47.662	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	96	SER	0	-0.057	-0.026	50.147	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	97	GLN	0	0.006	-0.021	52.400	0.000	0.000	0.000	0.000	0.000	0.000
97	A	98	PRO	0	0.014	0.006	51.698	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	99	ALA	0	0.051	0.034	54.611	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	100	TYR	0	0.018	-0.001	56.440	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	101	SER	0	-0.007	-0.004	57.945	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	102	GLN	0	-0.027	-0.017	58.435	0.000	0.000	0.000	0.000	0.000	0.000
102	A	103	ILE	0	0.056	0.019	59.510	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	104	GLN	0	0.022	0.015	62.377	0.000	0.000	0.000	0.000	0.000	0.000
104	A	105	LYS	1	0.845	0.921	61.371	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	106	LEU	0	-0.023	-0.018	63.539	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	107	ARG	1	0.818	0.911	66.514	-0.014	-0.014	0.000	0.000	0.000	0.000
107	A	108	GLY	0	-0.041	-0.008	68.236	0.000	0.000	0.000	0.000	0.000	0.000
108	A	109	LYS	1	0.963	0.991	67.468	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	120	ALA	0	0.028	0.013	87.728	0.000	0.000	0.000	0.000	0.000	0.000
110	A	121	GLN	0	-0.019	-0.023	84.237	0.000	0.000	0.000	0.000	0.000	0.000
111	A	122	VAL	0	0.014	0.014	80.278	0.000	0.000	0.000	0.000	0.000	0.000
112	A	123	THR	0	-0.013	-0.016	78.392	0.000	0.000	0.000	0.000	0.000	0.000
113	A	124	PRO	0	0.025	0.014	75.299	0.000	0.000	0.000	0.000	0.000	0.000
114	A	125	LYS	1	0.924	0.966	72.756	-0.012	-0.012	0.000	0.000	0.000	0.000
115	A	126	PRO	0	-0.017	-0.014	69.585	0.000	0.000	0.000	0.000	0.000	0.000
116	A	127	TRP	0	0.040	0.015	61.934	0.000	0.000	0.000	0.000	0.000	0.000
117	A	128	GLU	-1	-0.815	-0.888	64.145	0.017	0.017	0.000	0.000	0.000	0.000
118	A	129	ALA	0	-0.069	-0.016	59.683	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	130	LYS	1	0.929	0.975	54.666	-0.018	-0.018	0.000	0.000	0.000	0.000
120	A	131	PRO	0	0.006	0.005	55.981	0.001	0.001	0.000	0.000	0.000	0.000
121	A	132	SER	0	0.021	0.006	51.485	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	133	ARG	1	0.776	0.863	43.418	-0.036	-0.036	0.000	0.000	0.000	0.000
123	A	134	MET	0	-0.051	-0.032	47.901	0.001	0.001	0.000	0.000	0.000	0.000
124	A	135	LEU	0	0.000	0.014	42.225	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	136	MET	0	-0.034	-0.017	43.910	0.004	0.004	0.000	0.000	0.000	0.000
126	A	137	LEU	0	-0.002	-0.012	37.306	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	138	GLN	0	-0.028	-0.007	39.024	0.002	0.002	0.000	0.000	0.000	0.000
128	A	139	LEU	0	-0.010	-0.018	34.426	0.000	0.000	0.000	0.000	0.000	0.000
129	A	140	THR	0	0.034	-0.001	31.292	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	141	ASP	-1	-0.731	-0.858	28.306	0.060	0.060	0.000	0.000	0.000	0.000
131	A	142	GLY	0	-0.006	-0.004	27.648	0.003	0.003	0.000	0.000	0.000	0.000
132	A	143	ILE	0	-0.032	0.003	27.349	-0.007	-0.007	0.000	0.000	0.000	0.000
133	A	144	VAL	0	-0.006	-0.005	30.696	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	145	GLN	0	-0.020	-0.009	33.594	0.000	0.000	0.000	0.000	0.000	0.000
135	A	146	ILE	0	-0.011	-0.006	35.784	0.001	0.001	0.000	0.000	0.000	0.000
136	A	147	GLN	0	0.053	0.035	38.251	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	148	GLY	0	0.028	0.019	39.526	0.004	0.004	0.000	0.000	0.000	0.000
138	A	149	MET	0	-0.006	0.006	40.435	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	150	GLU	-1	-0.752	-0.837	43.151	0.040	0.040	0.000	0.000	0.000	0.000
140	A	151	TYR	0	-0.040	-0.024	44.393	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	152	GLN	0	-0.014	-0.004	45.484	0.002	0.002	0.000	0.000	0.000	0.000
142	A	153	PRO	0	0.001	-0.005	45.375	0.001	0.001	0.000	0.000	0.000	0.000
143	A	154	ILE	0	0.023	0.010	39.782	0.004	0.004	0.000	0.000	0.000	0.000
144	A	155	PRO	0	-0.007	-0.016	42.325	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	156	ILE	0	-0.036	-0.009	35.971	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	157	LEU	0	0.016	0.025	37.048	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	158	HIS	0	0.010	-0.024	37.984	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	159	SER	0	-0.023	-0.046	40.753	0.001	0.001	0.000	0.000	0.000	0.000
149	A	160	ASP	-1	-0.855	-0.903	40.852	0.010	0.010	0.000	0.000	0.000	0.000
150	A	161	LEU	0	-0.120	-0.039	35.287	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	162	PRO	0	0.067	0.049	33.182	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	163	PRO	0	0.035	0.035	34.519	0.006	0.006	0.000	0.000	0.000	0.000
153	A	164	GLY	0	0.061	0.009	31.216	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	165	THR	0	-0.053	-0.033	30.050	0.007	0.007	0.000	0.000	0.000	0.000
155	A	166	LYS	1	0.781	0.900	25.860	-0.024	-0.024	0.000	0.000	0.000	0.000
156	A	167	ILE	0	-0.038	-0.032	29.609	0.004	0.004	0.000	0.000	0.000	0.000
157	A	168	LEU	0	-0.037	-0.025	27.632	0.006	0.006	0.000	0.000	0.000	0.000
158	A	169	ILE	0	0.015	0.005	30.571	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	170	TYR	0	-0.051	-0.047	31.338	0.011	0.011	0.000	0.000	0.000	0.000
160	A	171	GLY	0	0.034	0.032	33.204	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	172	ASN	0	-0.091	-0.064	35.473	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	173	ILE	0	0.021	0.006	35.920	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	174	SER	0	0.030	0.024	39.596	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	175	PHE	0	0.003	0.009	39.571	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	176	ARG	1	0.905	0.930	42.906	-0.034	-0.034	0.000	0.000	0.000	0.000
166	A	177	LEU	0	-0.037	-0.026	45.533	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	178	GLY	0	0.086	0.055	41.693	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	179	VAL	0	-0.031	-0.009	41.703	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	180	LEU	0	0.014	-0.002	36.348	0.002	0.002	0.000	0.000	0.000	0.000
170	A	181	LEU	0	-0.056	-0.036	41.031	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	182	LEU	0	0.006	0.007	37.909	0.004	0.004	0.000	0.000	0.000	0.000
172	A	183	LYS	1	0.856	0.914	40.887	-0.064	-0.064	0.000	0.000	0.000	0.000
173	A	184	PRO	0	0.035	0.011	40.252	0.003	0.003	0.000	0.000	0.000	0.000
174	A	185	GLU	-1	-0.842	-0.917	38.737	0.070	0.070	0.000	0.000	0.000	0.000
175	A	186	ASN	0	-0.073	-0.041	36.528	0.002	0.002	0.000	0.000	0.000	0.000
176	A	187	VAL	0	0.017	0.007	35.096	0.001	0.001	0.000	0.000	0.000	0.000
177	A	188	LYS	1	0.964	0.989	27.954	-0.137	-0.137	0.000	0.000	0.000	0.000
178	A	189	VAL	0	0.000	0.005	32.056	0.002	0.002	0.000	0.000	0.000	0.000
179	A	190	LEU	0	-0.070	-0.042	26.020	0.008	0.008	0.000	0.000	0.000	0.000
180	A	191	GLY	0	0.003	0.017	27.853	0.003	0.003	0.000	0.000	0.000	0.000
181	A	192	GLY	0	0.043	0.021	27.464	0.003	0.003	0.000	0.000	0.000	0.000
182	A	193	GLU	-1	-0.943	-0.979	27.930	-0.008	-0.008	0.000	0.000	0.000	0.000
183	A	194	VAL	0	-0.012	0.003	27.880	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	195	ASP	-1	-0.882	-0.940	28.971	-0.058	-0.058	0.000	0.000	0.000	0.000
185	A	196	ALA	0	0.056	0.014	29.989	0.002	0.002	0.000	0.000	0.000	0.000
186	A	197	LEU	0	-0.025	-0.017	31.758	0.004	0.004	0.000	0.000	0.000	0.000
187	A	198	LEU	0	-0.047	-0.020	32.512	0.004	0.004	0.000	0.000	0.000	0.000
188	A	199	GLU	-1	-0.940	-0.966	33.919	-0.055	-0.055	0.000	0.000	0.000	0.000
189	A	200	GLU	-1	-0.937	-0.957	36.592	-0.018	-0.018	0.000	0.000	0.000	0.000
190	A	201	TYR	0	-0.045	-0.054	36.576	0.004	0.004	0.000	0.000	0.000	0.000
191	A	202	ALA	0	-0.069	-0.005	39.585	0.002	0.002	0.000	0.000	0.000	0.000
192	A	203	GLN	0	-0.105	-0.041	41.381	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	204	GLU	-1	-0.992	-1.003	43.384	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ASN)