FMO DATABASE

FMODB ID: Z6RVN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2015537.098021
FMO2-HF: Nuclear repulsion	1939355.752787
FMO2-HF: Total energy	-76181.345234
FMO2-MP2: Total energy	-76404.725476

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.
-9.868	-5.534	0.851	-1.783	-3.402	0.007

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 : 0.009 / q_NPA : -0.011

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	0.061	0.010	3.656	-1.272	0.493	-0.005	-0.760	-1.000	0.000
4	A	5	SER	0	-0.095	-0.035	3.235	-0.136	0.462	0.036	-0.177	-0.457	0.000
5	A	6	ILE	0	0.000	-0.006	2.743	-1.543	0.074	0.820	-0.789	-1.648	0.007
6	A	7	ALA	0	0.081	0.040	6.130	-0.338	-0.338	0.000	0.000	0.000	0.000
7	A	8	LEU	0	0.049	0.031	8.049	0.006	0.006	0.000	0.000	0.000	0.000
8	A	9	ARG	1	0.879	0.938	6.675	-2.958	-2.958	0.000	0.000	0.000	0.000
9	A	10	ALA	0	0.037	0.024	10.394	-0.094	-0.094	0.000	0.000	0.000	0.000
10	A	11	GLU	-1	-0.913	-0.961	12.195	0.214	0.214	0.000	0.000	0.000	0.000
11	A	12	THR	0	-0.044	-0.037	13.154	-0.069	-0.069	0.000	0.000	0.000	0.000
12	A	13	TRP	0	-0.009	-0.007	14.752	-0.046	-0.046	0.000	0.000	0.000	0.000
13	A	14	LEU	0	0.022	0.010	16.092	-0.055	-0.055	0.000	0.000	0.000	0.000
14	A	15	LEU	0	0.048	0.037	18.140	-0.041	-0.041	0.000	0.000	0.000	0.000
15	A	16	ALA	0	-0.043	-0.022	19.155	-0.033	-0.033	0.000	0.000	0.000	0.000
16	A	17	ALA	0	-0.052	-0.028	20.241	-0.030	-0.030	0.000	0.000	0.000	0.000
17	A	18	TRP	0	-0.020	-0.020	19.606	-0.047	-0.047	0.000	0.000	0.000	0.000
18	A	19	HIS	1	0.772	0.888	22.795	-0.225	-0.225	0.000	0.000	0.000	0.000
19	A	20	VAL	0	0.033	0.030	20.171	-0.016	-0.016	0.000	0.000	0.000	0.000
20	A	21	LYS	1	0.902	0.948	19.846	-0.112	-0.112	0.000	0.000	0.000	0.000
21	A	22	VAL	0	0.036	0.023	16.034	-0.017	-0.017	0.000	0.000	0.000	0.000
22	A	23	PRO	0	0.061	0.054	17.483	0.025	0.025	0.000	0.000	0.000	0.000
23	A	24	PRO	0	0.034	-0.002	12.149	-0.016	-0.016	0.000	0.000	0.000	0.000
24	A	25	MET	0	0.006	0.001	12.608	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	26	TRP	0	0.071	0.032	14.490	-0.030	-0.030	0.000	0.000	0.000	0.000
26	A	27	LEU	0	-0.018	0.001	11.377	-0.034	-0.034	0.000	0.000	0.000	0.000
27	A	28	GLU	-1	-0.812	-0.912	7.039	0.295	0.295	0.000	0.000	0.000	0.000
28	A	29	ALA	0	-0.006	0.020	10.438	-0.183	-0.183	0.000	0.000	0.000	0.000
29	A	30	CYS	0	-0.035	-0.003	13.064	-0.092	-0.092	0.000	0.000	0.000	0.000
30	A	31	ILE	0	-0.012	-0.020	7.365	0.000	0.000	0.000	0.000	0.000	0.000
31	A	32	ASN	0	-0.052	-0.041	8.030	-0.457	-0.457	0.000	0.000	0.000	0.000
32	A	33	TRP	0	0.048	0.028	9.752	-0.108	-0.108	0.000	0.000	0.000	0.000
33	A	34	ILE	0	-0.018	-0.010	10.986	0.002	0.002	0.000	0.000	0.000	0.000
34	A	35	GLN	0	-0.083	-0.062	4.329	0.252	0.337	-0.001	-0.012	-0.072	0.000
35	A	36	GLU	-1	-0.950	-0.974	9.605	-0.790	-0.790	0.000	0.000	0.000	0.000
36	A	37	GLU	-1	-0.850	-0.914	12.470	-0.325	-0.325	0.000	0.000	0.000	0.000
37	A	38	ASN	0	-0.102	-0.058	11.582	0.093	0.093	0.000	0.000	0.000	0.000
38	A	39	ASN	0	-0.075	-0.036	13.102	0.003	0.003	0.000	0.000	0.000	0.000
39	A	40	ASN	0	-0.035	-0.018	8.845	-0.310	-0.310	0.000	0.000	0.000	0.000
40	A	41	VAL	0	0.035	0.021	3.734	-0.161	-0.034	0.002	-0.030	-0.099	0.000
41	A	42	ASN	0	-0.051	-0.020	4.464	-2.391	-2.249	-0.001	-0.015	-0.126	0.000
42	A	43	LEU	0	0.040	0.035	5.819	0.660	0.660	0.000	0.000	0.000	0.000
43	A	44	SER	0	-0.045	-0.045	6.838	0.504	0.504	0.000	0.000	0.000	0.000
44	A	45	GLN	0	0.007	-0.033	7.392	0.705	0.705	0.000	0.000	0.000	0.000
45	A	46	ALA	0	0.003	0.005	9.515	-0.184	-0.184	0.000	0.000	0.000	0.000
46	A	47	GLN	0	0.046	0.037	11.491	-0.037	-0.037	0.000	0.000	0.000	0.000
47	A	48	MET	0	0.032	0.044	7.955	-0.069	-0.069	0.000	0.000	0.000	0.000
48	A	49	ASN	0	0.011	0.006	10.833	0.015	0.015	0.000	0.000	0.000	0.000
49	A	50	LYS	1	0.818	0.901	13.442	-0.161	-0.161	0.000	0.000	0.000	0.000
50	A	51	GLN	0	0.025	0.014	12.964	-0.054	-0.054	0.000	0.000	0.000	0.000
51	A	52	VAL	0	0.037	0.022	12.150	-0.027	-0.027	0.000	0.000	0.000	0.000
52	A	53	PHE	0	-0.032	-0.021	15.109	-0.015	-0.015	0.000	0.000	0.000	0.000
53	A	54	GLU	-1	-0.842	-0.913	18.402	0.037	0.037	0.000	0.000	0.000	0.000
54	A	55	GLN	0	0.068	0.029	16.657	-0.010	-0.010	0.000	0.000	0.000	0.000
55	A	56	TRP	0	0.007	0.007	19.133	0.001	0.001	0.000	0.000	0.000	0.000
56	A	57	LEU	0	-0.064	-0.048	20.847	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	58	LEU	0	-0.006	0.012	22.439	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	59	THR	0	-0.037	-0.005	21.456	-0.020	-0.020	0.000	0.000	0.000	0.000
59	A	60	ASP	-1	-0.704	-0.803	23.891	0.012	0.012	0.000	0.000	0.000	0.000
60	A	61	LEU	0	-0.021	-0.018	24.841	0.001	0.001	0.000	0.000	0.000	0.000
61	A	62	ARG	1	0.783	0.850	26.005	0.007	0.007	0.000	0.000	0.000	0.000
62	A	63	ASP	-1	-0.872	-0.926	23.651	-0.046	-0.046	0.000	0.000	0.000	0.000
63	A	64	LEU	0	-0.111	-0.060	20.565	0.000	0.000	0.000	0.000	0.000	0.000
64	A	65	GLU	-1	-0.929	-0.965	22.250	0.000	0.000	0.000	0.000	0.000	0.000
65	A	66	HIS	0	-0.020	-0.015	19.569	0.001	0.001	0.000	0.000	0.000	0.000
66	A	67	PRO	0	-0.004	0.012	23.697	0.003	0.003	0.000	0.000	0.000	0.000
67	A	68	LEU	0	-0.100	-0.054	23.897	0.016	0.016	0.000	0.000	0.000	0.000
68	A	69	LEU	0	-0.046	-0.035	27.080	0.009	0.009	0.000	0.000	0.000	0.000
69	A	70	PRO	0	-0.051	-0.029	30.595	0.000	0.000	0.000	0.000	0.000	0.000
70	A	71	ASP	-1	-0.812	-0.901	32.589	0.044	0.044	0.000	0.000	0.000	0.000
71	A	72	GLY	0	0.017	0.010	34.111	0.002	0.002	0.000	0.000	0.000	0.000
72	A	73	ILE	0	-0.073	-0.039	35.398	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	74	LEU	0	-0.022	-0.020	37.374	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	75	GLU	-1	-0.947	-0.961	40.237	0.032	0.032	0.000	0.000	0.000	0.000
75	A	76	ILE	0	-0.029	-0.008	39.778	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	77	PRO	0	0.012	-0.003	43.464	0.000	0.000	0.000	0.000	0.000	0.000
77	A	78	LYS	1	0.912	0.930	45.890	-0.043	-0.043	0.000	0.000	0.000	0.000
78	A	79	GLY	0	0.003	0.019	42.685	0.000	0.000	0.000	0.000	0.000	0.000
79	A	80	GLU	-1	-0.892	-0.931	40.875	0.061	0.061	0.000	0.000	0.000	0.000
80	A	81	LEU	0	0.001	0.025	33.688	0.003	0.003	0.000	0.000	0.000	0.000
81	A	82	ASN	0	0.006	-0.009	35.516	0.003	0.003	0.000	0.000	0.000	0.000
82	A	83	GLY	0	0.005	0.026	31.425	0.002	0.002	0.000	0.000	0.000	0.000
83	A	84	PHE	0	-0.028	-0.033	27.969	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	85	TYR	0	-0.036	-0.033	28.036	0.008	0.008	0.000	0.000	0.000	0.000
85	A	86	ALA	0	0.003	0.007	25.280	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	87	LEU	0	0.005	0.010	26.930	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	88	GLN	0	0.033	0.002	28.733	0.004	0.004	0.000	0.000	0.000	0.000
88	A	89	ILE	0	-0.039	-0.025	30.849	0.000	0.000	0.000	0.000	0.000	0.000
89	A	90	ASN	0	0.038	0.030	33.391	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	91	SER	0	0.069	0.039	35.183	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	92	LEU	0	-0.022	-0.017	38.344	0.006	0.006	0.000	0.000	0.000	0.000
92	A	93	VAL	0	0.068	0.044	41.036	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	94	ASP	-1	-0.763	-0.884	44.694	0.022	0.022	0.000	0.000	0.000	0.000
94	A	95	VAL	0	0.035	0.008	47.446	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	96	SER	0	-0.061	-0.037	50.025	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	97	GLN	0	0.009	-0.015	51.927	0.000	0.000	0.000	0.000	0.000	0.000
97	A	98	PRO	0	0.021	0.006	51.008	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	99	ALA	0	0.051	0.037	54.225	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	100	TYR	0	0.018	-0.002	56.167	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	101	SER	0	-0.014	-0.006	57.306	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	102	GLN	0	-0.007	0.002	58.456	0.000	0.000	0.000	0.000	0.000	0.000
102	A	103	ILE	0	0.044	0.018	59.095	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	104	GLN	0	0.048	0.015	62.001	0.000	0.000	0.000	0.000	0.000	0.000
104	A	105	LYS	1	0.801	0.903	60.589	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	106	LEU	0	-0.011	-0.015	63.751	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	107	ARG	1	0.804	0.884	65.930	-0.013	-0.013	0.000	0.000	0.000	0.000
107	A	108	GLY	0	0.011	0.013	67.978	0.000	0.000	0.000	0.000	0.000	0.000
108	A	109	LYS	1	0.898	0.969	67.305	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	120	ALA	0	0.044	0.024	87.588	0.000	0.000	0.000	0.000	0.000	0.000
110	A	121	GLN	0	-0.042	-0.034	83.934	0.000	0.000	0.000	0.000	0.000	0.000
111	A	122	VAL	0	0.029	0.015	79.810	0.000	0.000	0.000	0.000	0.000	0.000
112	A	123	THR	0	-0.014	-0.010	78.332	0.000	0.000	0.000	0.000	0.000	0.000
113	A	124	PRO	0	0.037	0.011	74.767	0.000	0.000	0.000	0.000	0.000	0.000
114	A	125	LYS	1	0.907	0.952	72.018	-0.012	-0.012	0.000	0.000	0.000	0.000
115	A	126	PRO	0	0.015	0.018	68.802	0.000	0.000	0.000	0.000	0.000	0.000
116	A	127	TRP	0	0.046	0.015	61.507	0.000	0.000	0.000	0.000	0.000	0.000
117	A	128	GLU	-1	-0.844	-0.889	63.757	0.015	0.015	0.000	0.000	0.000	0.000
118	A	129	ALA	0	-0.029	-0.011	59.702	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	130	LYS	1	0.892	0.958	53.651	-0.017	-0.017	0.000	0.000	0.000	0.000
120	A	131	PRO	0	0.002	0.002	55.553	0.001	0.001	0.000	0.000	0.000	0.000
121	A	132	SER	0	0.018	0.011	50.835	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	133	ARG	1	0.762	0.854	42.915	-0.032	-0.032	0.000	0.000	0.000	0.000
123	A	134	MET	0	-0.034	-0.025	47.430	0.001	0.001	0.000	0.000	0.000	0.000
124	A	135	LEU	0	0.006	0.003	41.600	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	136	MET	0	-0.042	-0.011	43.661	0.004	0.004	0.000	0.000	0.000	0.000
126	A	137	LEU	0	0.012	0.008	36.917	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	138	GLN	0	-0.033	-0.024	38.970	0.002	0.002	0.000	0.000	0.000	0.000
128	A	139	LEU	0	-0.013	-0.008	34.294	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	140	THR	0	0.010	-0.019	30.897	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	141	ASP	-1	-0.741	-0.882	28.503	0.059	0.059	0.000	0.000	0.000	0.000
131	A	142	GLY	0	0.035	0.029	27.371	0.004	0.004	0.000	0.000	0.000	0.000
132	A	143	ILE	0	-0.045	-0.012	27.240	-0.007	-0.007	0.000	0.000	0.000	0.000
133	A	144	VAL	0	-0.010	-0.004	30.306	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	145	GLN	0	-0.005	-0.007	33.233	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	146	ILE	0	-0.013	-0.001	35.806	0.000	0.000	0.000	0.000	0.000	0.000
136	A	147	GLN	0	0.052	0.032	38.247	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	148	GLY	0	0.024	-0.001	39.491	0.004	0.004	0.000	0.000	0.000	0.000
138	A	149	MET	0	-0.020	-0.002	40.399	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	150	GLU	-1	-0.753	-0.826	43.262	0.037	0.037	0.000	0.000	0.000	0.000
140	A	151	TYR	0	-0.044	-0.022	44.453	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	152	GLN	0	-0.002	-0.008	45.346	0.002	0.002	0.000	0.000	0.000	0.000
142	A	153	PRO	0	-0.002	-0.008	44.781	0.001	0.001	0.000	0.000	0.000	0.000
143	A	154	ILE	0	0.022	0.009	39.249	0.003	0.003	0.000	0.000	0.000	0.000
144	A	155	PRO	0	-0.013	-0.010	41.742	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	156	ILE	0	-0.023	-0.008	35.563	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	157	LEU	0	0.009	0.019	36.436	0.000	0.000	0.000	0.000	0.000	0.000
147	A	158	HIS	0	0.008	-0.018	37.552	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	159	SER	0	-0.029	-0.054	40.483	0.001	0.001	0.000	0.000	0.000	0.000
149	A	160	ASP	-1	-0.850	-0.887	40.303	0.006	0.006	0.000	0.000	0.000	0.000
150	A	161	LEU	0	-0.097	-0.044	34.782	0.000	0.000	0.000	0.000	0.000	0.000
151	A	162	PRO	0	0.046	0.047	32.505	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	163	PRO	0	0.041	0.025	33.849	0.006	0.006	0.000	0.000	0.000	0.000
153	A	164	GLY	0	0.070	0.036	30.680	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	165	THR	0	-0.051	-0.031	29.527	0.006	0.006	0.000	0.000	0.000	0.000
155	A	166	LYS	1	0.794	0.907	25.454	-0.015	-0.015	0.000	0.000	0.000	0.000
156	A	167	ILE	0	-0.031	-0.033	29.041	0.003	0.003	0.000	0.000	0.000	0.000
157	A	168	LEU	0	-0.041	-0.007	27.695	0.004	0.004	0.000	0.000	0.000	0.000
158	A	169	ILE	0	0.021	0.013	30.135	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	170	TYR	0	-0.064	-0.060	31.521	0.011	0.011	0.000	0.000	0.000	0.000
160	A	171	GLY	0	0.029	0.026	33.456	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	172	ASN	0	-0.083	-0.061	35.653	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	173	ILE	0	0.026	0.017	36.104	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	174	SER	0	0.034	0.018	39.951	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	175	PHE	0	0.003	0.005	39.588	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	176	ARG	1	0.907	0.933	43.093	-0.032	-0.032	0.000	0.000	0.000	0.000
166	A	177	LEU	0	-0.031	-0.010	45.284	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	178	GLY	0	0.098	0.065	41.600	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	179	VAL	0	-0.045	-0.017	41.723	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	180	LEU	0	0.027	0.009	36.411	0.002	0.002	0.000	0.000	0.000	0.000
170	A	181	LEU	0	-0.063	-0.040	41.130	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	182	LEU	0	0.012	0.019	37.905	0.003	0.003	0.000	0.000	0.000	0.000
172	A	183	LYS	1	0.829	0.893	41.022	-0.063	-0.063	0.000	0.000	0.000	0.000
173	A	184	PRO	0	0.013	0.002	40.215	0.003	0.003	0.000	0.000	0.000	0.000
174	A	185	GLU	-1	-0.804	-0.890	38.727	0.067	0.067	0.000	0.000	0.000	0.000
175	A	186	ASN	0	-0.075	-0.035	36.848	0.002	0.002	0.000	0.000	0.000	0.000
176	A	187	VAL	0	0.016	0.005	34.753	0.002	0.002	0.000	0.000	0.000	0.000
177	A	188	LYS	1	0.927	0.975	26.822	-0.140	-0.140	0.000	0.000	0.000	0.000
178	A	189	VAL	0	0.015	0.006	31.048	0.003	0.003	0.000	0.000	0.000	0.000
179	A	190	LEU	0	-0.078	-0.046	25.400	0.010	0.010	0.000	0.000	0.000	0.000
180	A	191	GLY	0	-0.002	0.012	27.129	0.003	0.003	0.000	0.000	0.000	0.000
181	A	192	GLY	0	0.027	0.009	26.802	0.002	0.002	0.000	0.000	0.000	0.000
182	A	193	GLU	-1	-0.943	-0.978	27.534	-0.014	-0.014	0.000	0.000	0.000	0.000
183	A	194	VAL	0	0.014	-0.001	27.357	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	195	ASP	-1	-0.879	-0.933	28.922	-0.061	-0.061	0.000	0.000	0.000	0.000
185	A	196	ALA	0	0.051	0.021	30.134	0.003	0.003	0.000	0.000	0.000	0.000
186	A	197	LEU	0	-0.050	-0.028	31.816	0.005	0.005	0.000	0.000	0.000	0.000
187	A	198	LEU	0	-0.041	-0.027	32.289	0.005	0.005	0.000	0.000	0.000	0.000
188	A	199	GLU	-1	-0.936	-0.970	33.755	-0.057	-0.057	0.000	0.000	0.000	0.000
189	A	200	GLU	-1	-0.922	-0.936	36.181	-0.017	-0.017	0.000	0.000	0.000	0.000
190	A	201	TYR	0	-0.038	-0.052	36.284	0.003	0.003	0.000	0.000	0.000	0.000
191	A	202	ALA	0	-0.037	-0.007	39.280	0.002	0.002	0.000	0.000	0.000	0.000
192	A	203	GLN	0	-0.102	-0.046	40.916	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	204	GLU	-1	-1.036	-1.011	42.989	-0.005	-0.005	0.000	0.000	0.000	0.000

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