FMO DATABASE

FMODB ID: 43VVN

Calculation Name: 1N81-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1N81

Chain ID: A

ChEMBL ID:

UniProt ID: Q8IEU2

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	186
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2243790.766111
FMO2-HF: Nuclear repulsion	2165508.835795
FMO2-HF: Total energy	-78281.930316
FMO2-MP2: Total energy	-78512.542345

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:21:TYR)

Summations of interaction energy for fragment #1(A:21:TYR)

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.
-7.632	-1.946	2.732	-2.525	-5.893	0.012

Interaction energy analysis for fragmet #1(A:21:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.008 / 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	23	TYR	0	0.049	0.044	2.516	-4.649	0.662	2.683	-2.435	-5.559	0.010
4	A	24	GLU	-1	-0.892	-0.934	4.118	-0.803	-0.428	0.049	-0.090	-0.334	0.002
5	A	25	HIS	1	0.804	0.922	6.180	0.286	0.286	0.000	0.000	0.000	0.000
6	A	26	GLU	-1	-0.905	-1.016	7.314	-1.872	-1.872	0.000	0.000	0.000	0.000
7	A	27	THR	0	-0.008	0.006	8.799	0.206	0.206	0.000	0.000	0.000	0.000
8	A	28	HIS	0	-0.035	-0.003	10.762	-0.045	-0.045	0.000	0.000	0.000	0.000
9	A	29	ALA	0	0.043	0.025	14.147	-0.042	-0.042	0.000	0.000	0.000	0.000
10	A	30	PRO	0	-0.009	-0.015	15.336	-0.008	-0.008	0.000	0.000	0.000	0.000
11	A	31	LEU	0	0.045	0.046	18.979	0.034	0.034	0.000	0.000	0.000	0.000
12	A	32	SER	0	0.021	0.012	20.266	-0.016	-0.016	0.000	0.000	0.000	0.000
13	A	33	PRO	0	0.018	-0.015	23.465	-0.007	-0.007	0.000	0.000	0.000	0.000
14	A	34	ARG	1	0.801	0.906	26.308	-0.056	-0.056	0.000	0.000	0.000	0.000
15	A	35	ILE	0	0.024	0.009	24.070	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	36	ARG	1	1.006	1.009	24.070	0.082	0.082	0.000	0.000	0.000	0.000
17	A	37	LYS	1	0.916	0.964	26.799	0.019	0.019	0.000	0.000	0.000	0.000
18	A	38	VAL	0	-0.026	-0.010	30.358	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	39	GLY	0	0.041	0.025	28.890	0.001	0.001	0.000	0.000	0.000	0.000
20	A	40	ASP	-1	-0.873	-0.940	29.456	-0.043	-0.043	0.000	0.000	0.000	0.000
21	A	41	ILE	0	-0.090	-0.046	31.491	0.000	0.000	0.000	0.000	0.000	0.000
22	A	42	GLU	-1	-0.754	-0.854	33.129	0.031	0.031	0.000	0.000	0.000	0.000
23	A	43	PHE	0	0.052	0.011	29.690	0.001	0.001	0.000	0.000	0.000	0.000
24	A	44	HIS	0	0.051	0.053	31.588	0.001	0.001	0.000	0.000	0.000	0.000
25	A	45	ALA	0	-0.015	0.003	35.860	0.000	0.000	0.000	0.000	0.000	0.000
26	A	46	CYS	0	-0.054	-0.023	36.279	0.002	0.002	0.000	0.000	0.000	0.000
27	A	47	SER	0	-0.017	-0.021	36.093	0.000	0.000	0.000	0.000	0.000	0.000
28	A	48	ASP	-1	-0.813	-0.903	38.119	-0.021	-0.021	0.000	0.000	0.000	0.000
29	A	49	TYR	0	-0.066	-0.067	41.186	0.000	0.000	0.000	0.000	0.000	0.000
30	A	50	ILE	0	0.027	0.005	38.482	0.001	0.001	0.000	0.000	0.000	0.000
31	A	51	TYR	0	0.022	0.016	42.374	0.000	0.000	0.000	0.000	0.000	0.000
32	A	52	LEU	0	-0.035	-0.011	43.883	0.000	0.000	0.000	0.000	0.000	0.000
33	A	53	LEU	0	0.012	0.007	44.124	0.000	0.000	0.000	0.000	0.000	0.000
34	A	54	MET	0	0.021	0.024	45.253	0.001	0.001	0.000	0.000	0.000	0.000
35	A	55	THR	0	-0.079	-0.040	47.269	0.000	0.000	0.000	0.000	0.000	0.000
36	A	56	LEU	0	-0.041	-0.025	50.001	0.001	0.001	0.000	0.000	0.000	0.000
37	A	57	SER	0	-0.012	-0.011	49.594	0.001	0.001	0.000	0.000	0.000	0.000
38	A	58	LYS	1	0.855	0.933	51.582	0.013	0.013	0.000	0.000	0.000	0.000
39	A	59	ASP	-1	-0.832	-0.893	54.622	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	60	PRO	0	0.078	0.027	54.834	0.001	0.001	0.000	0.000	0.000	0.000
41	A	61	GLU	-1	-0.853	-0.929	55.767	0.006	0.006	0.000	0.000	0.000	0.000
42	A	62	LYS	1	0.798	0.882	54.852	0.004	0.004	0.000	0.000	0.000	0.000
43	A	63	PHE	0	-0.007	0.010	47.414	0.001	0.001	0.000	0.000	0.000	0.000
44	A	64	ASN	0	-0.040	-0.027	50.794	0.002	0.002	0.000	0.000	0.000	0.000
45	A	65	TYR	0	-0.028	-0.006	51.620	0.002	0.002	0.000	0.000	0.000	0.000
46	A	66	ALA	0	0.019	-0.001	49.080	0.001	0.001	0.000	0.000	0.000	0.000
47	A	67	LEU	0	0.013	0.035	46.014	0.001	0.001	0.000	0.000	0.000	0.000
48	A	68	LYS	1	0.890	0.934	44.240	-0.023	-0.023	0.000	0.000	0.000	0.000
49	A	69	ASP	-1	-0.774	-0.839	48.479	0.010	0.010	0.000	0.000	0.000	0.000
50	A	70	ARG	1	0.896	0.909	44.009	-0.030	-0.030	0.000	0.000	0.000	0.000
51	A	71	VAL	0	-0.042	-0.002	47.018	0.000	0.000	0.000	0.000	0.000	0.000
52	A	72	SER	0	-0.010	-0.056	48.366	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	73	ILE	0	0.029	0.035	42.526	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	74	ARG	1	0.890	0.931	43.637	-0.024	-0.024	0.000	0.000	0.000	0.000
55	A	75	ARG	1	0.861	0.935	44.353	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	76	TYR	0	0.013	0.008	42.333	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	77	VAL	0	0.017	0.013	38.823	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	78	ARG	1	0.955	0.978	40.432	-0.013	-0.013	0.000	0.000	0.000	0.000
59	A	79	LYS	1	0.890	0.938	42.273	0.017	0.017	0.000	0.000	0.000	0.000
60	A	80	ASN	0	-0.014	-0.016	37.552	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	81	GLN	0	0.068	0.036	37.847	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	82	ASN	0	-0.048	-0.028	38.836	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	83	ARG	1	0.967	1.006	35.656	0.035	0.035	0.000	0.000	0.000	0.000
64	A	84	TYR	0	-0.052	-0.046	33.149	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	85	ASN	0	-0.060	-0.032	35.249	0.002	0.002	0.000	0.000	0.000	0.000
66	A	86	TYR	0	0.012	-0.010	32.803	0.001	0.001	0.000	0.000	0.000	0.000
67	A	87	PHE	0	0.026	0.000	36.511	0.002	0.002	0.000	0.000	0.000	0.000
68	A	88	LEU	0	-0.035	0.000	35.166	0.002	0.002	0.000	0.000	0.000	0.000
69	A	89	ILE	0	-0.018	-0.010	35.602	0.005	0.005	0.000	0.000	0.000	0.000
70	A	90	GLU	-1	-0.846	-0.910	36.433	0.051	0.051	0.000	0.000	0.000	0.000
71	A	91	GLU	-1	-0.898	-0.953	39.761	0.032	0.032	0.000	0.000	0.000	0.000
72	A	92	ARG	1	0.874	0.924	35.463	-0.069	-0.069	0.000	0.000	0.000	0.000
73	A	93	VAL	0	0.004	0.004	34.884	0.001	0.001	0.000	0.000	0.000	0.000
74	A	94	GLN	0	-0.006	-0.021	37.706	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	95	ASP	-1	-0.852	-0.924	39.863	0.032	0.032	0.000	0.000	0.000	0.000
76	A	96	ASN	0	-0.049	-0.057	36.459	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	97	ILE	0	-0.025	0.019	35.413	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	98	VAL	0	-0.011	-0.013	37.644	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	99	ASN	0	-0.026	0.004	39.716	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	100	ARG	1	0.822	0.896	33.645	-0.048	-0.048	0.000	0.000	0.000	0.000
81	A	101	ILE	0	-0.017	-0.011	37.671	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	102	SER	0	0.011	0.007	39.051	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	103	ASP	-1	-0.901	-0.966	39.017	0.033	0.033	0.000	0.000	0.000	0.000
84	A	104	ARG	1	0.749	0.849	32.340	-0.024	-0.024	0.000	0.000	0.000	0.000
85	A	105	LEU	0	-0.048	-0.010	38.549	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	106	ILE	0	0.012	0.001	41.894	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	107	SER	0	-0.004	0.006	38.123	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	108	TYR	0	0.002	-0.015	33.455	0.001	0.001	0.000	0.000	0.000	0.000
89	A	109	CYS	0	-0.045	-0.021	40.023	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	110	THR	0	-0.015	0.010	43.539	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	111	ASP	-1	-0.888	-0.944	44.461	0.013	0.013	0.000	0.000	0.000	0.000
92	A	112	LYS	1	0.888	0.946	40.413	0.000	0.000	0.000	0.000	0.000	0.000
93	A	113	GLU	-1	-0.842	-0.908	45.971	-0.011	-0.011	0.000	0.000	0.000	0.000
94	A	114	VAL	0	0.001	0.003	43.968	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	115	THR	0	0.018	-0.003	45.248	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	116	GLU	-1	-0.917	-0.974	43.938	-0.031	-0.031	0.000	0.000	0.000	0.000
97	A	117	ASP	-1	-0.882	-0.947	41.638	-0.034	-0.034	0.000	0.000	0.000	0.000
98	A	118	TYR	0	-0.113	-0.066	40.169	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	119	ILE	0	0.024	-0.002	39.329	0.001	0.001	0.000	0.000	0.000	0.000
100	A	120	LYS	1	0.874	0.939	36.685	0.041	0.041	0.000	0.000	0.000	0.000
101	A	121	LYS	1	0.987	1.012	35.228	0.013	0.013	0.000	0.000	0.000	0.000
102	A	122	ILE	0	-0.060	-0.031	34.737	0.002	0.002	0.000	0.000	0.000	0.000
103	A	123	ASP	-1	-0.776	-0.867	33.858	-0.029	-0.029	0.000	0.000	0.000	0.000
104	A	124	ASP	-1	-0.864	-0.946	30.714	-0.051	-0.051	0.000	0.000	0.000	0.000
105	A	125	TYR	0	-0.060	-0.039	29.859	0.000	0.000	0.000	0.000	0.000	0.000
106	A	126	LEU	0	-0.037	-0.020	30.524	0.007	0.007	0.000	0.000	0.000	0.000
107	A	127	TRP	0	0.013	0.011	22.702	0.003	0.003	0.000	0.000	0.000	0.000
108	A	128	VAL	0	0.006	0.009	25.709	0.000	0.000	0.000	0.000	0.000	0.000
109	A	129	GLU	-1	-0.770	-0.866	25.598	0.036	0.036	0.000	0.000	0.000	0.000
110	A	130	GLN	0	-0.053	-0.028	26.267	0.011	0.011	0.000	0.000	0.000	0.000
111	A	131	ARG	1	0.905	0.944	17.227	0.094	0.094	0.000	0.000	0.000	0.000
112	A	132	VAL	0	-0.018	-0.009	21.709	0.010	0.010	0.000	0.000	0.000	0.000
113	A	133	ILE	0	-0.036	-0.013	22.057	0.021	0.021	0.000	0.000	0.000	0.000
114	A	134	GLU	-1	-0.899	-0.957	21.211	-0.018	-0.018	0.000	0.000	0.000	0.000
115	A	135	GLU	-1	-0.748	-0.844	15.722	-0.014	-0.014	0.000	0.000	0.000	0.000
116	A	136	VAL	0	-0.014	-0.010	17.887	0.041	0.041	0.000	0.000	0.000	0.000
117	A	137	SER	0	-0.050	-0.052	19.781	0.027	0.027	0.000	0.000	0.000	0.000
118	A	138	ILE	0	0.035	0.027	14.674	0.018	0.018	0.000	0.000	0.000	0.000
119	A	139	ASN	0	-0.045	-0.026	14.943	0.094	0.094	0.000	0.000	0.000	0.000
120	A	140	VAL	0	-0.038	-0.021	16.528	0.047	0.047	0.000	0.000	0.000	0.000
121	A	141	ASP	-1	-0.846	-0.892	18.543	0.170	0.170	0.000	0.000	0.000	0.000
122	A	142	HIS	0	-0.052	-0.037	12.193	-0.068	-0.068	0.000	0.000	0.000	0.000
123	A	143	ALA	0	-0.026	0.011	15.441	0.087	0.087	0.000	0.000	0.000	0.000
124	A	144	ARG	1	0.928	0.959	15.851	-0.608	-0.608	0.000	0.000	0.000	0.000
125	A	145	GLU	-1	-0.871	-0.945	18.469	0.355	0.355	0.000	0.000	0.000	0.000
126	A	146	VAL	0	0.070	0.020	21.735	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	147	LYS	1	0.945	0.972	24.551	-0.282	-0.282	0.000	0.000	0.000	0.000
128	A	148	GLU	-1	-0.776	-0.864	18.183	0.374	0.374	0.000	0.000	0.000	0.000
129	A	149	LYS	1	0.853	0.942	20.076	-0.298	-0.298	0.000	0.000	0.000	0.000
130	A	150	LYS	1	1.006	0.998	22.218	-0.175	-0.175	0.000	0.000	0.000	0.000
131	A	151	ARG	1	0.755	0.838	18.397	-0.354	-0.354	0.000	0.000	0.000	0.000
132	A	152	ILE	0	0.014	0.001	17.587	-0.017	-0.017	0.000	0.000	0.000	0.000
133	A	153	MET	0	-0.010	0.021	21.419	-0.020	-0.020	0.000	0.000	0.000	0.000
134	A	154	ASN	0	-0.090	-0.042	24.467	-0.032	-0.032	0.000	0.000	0.000	0.000
135	A	155	ASP	-1	-0.822	-0.887	20.156	0.243	0.243	0.000	0.000	0.000	0.000
136	A	156	LYS	1	1.001	0.979	23.144	-0.131	-0.131	0.000	0.000	0.000	0.000
137	A	157	LYS	1	0.905	0.961	18.903	-0.236	-0.236	0.000	0.000	0.000	0.000
138	A	158	LEU	0	0.009	0.003	16.944	-0.009	-0.009	0.000	0.000	0.000	0.000
139	A	159	ILE	0	0.022	0.007	20.230	-0.019	-0.019	0.000	0.000	0.000	0.000
140	A	160	ARG	1	0.750	0.862	23.107	-0.071	-0.071	0.000	0.000	0.000	0.000
141	A	161	MET	0	0.028	0.028	17.668	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	162	LEU	0	0.010	0.002	16.901	-0.021	-0.021	0.000	0.000	0.000	0.000
143	A	163	PHE	0	-0.002	-0.025	20.339	-0.024	-0.024	0.000	0.000	0.000	0.000
144	A	164	ASP	-1	-0.841	-0.902	22.108	0.048	0.048	0.000	0.000	0.000	0.000
145	A	165	THR	0	-0.046	-0.018	17.809	-0.016	-0.016	0.000	0.000	0.000	0.000
146	A	166	TYR	0	-0.038	-0.058	17.680	-0.031	-0.031	0.000	0.000	0.000	0.000
147	A	167	GLU	-1	-0.774	-0.864	23.091	0.013	0.013	0.000	0.000	0.000	0.000
148	A	168	TYR	0	-0.006	0.003	21.770	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	169	VAL	0	-0.047	-0.023	20.577	-0.010	-0.010	0.000	0.000	0.000	0.000
150	A	170	LYS	1	0.823	0.928	23.958	0.061	0.061	0.000	0.000	0.000	0.000
151	A	171	ASP	-1	-0.933	-0.944	27.156	-0.043	-0.043	0.000	0.000	0.000	0.000
152	A	172	VAL	0	-0.037	-0.013	29.067	0.005	0.005	0.000	0.000	0.000	0.000
153	A	173	LYS	1	0.929	0.952	29.899	-0.021	-0.021	0.000	0.000	0.000	0.000
154	A	174	PHE	0	-0.056	-0.010	30.072	0.001	0.001	0.000	0.000	0.000	0.000
155	A	175	THR	0	0.009	-0.003	33.099	0.003	0.003	0.000	0.000	0.000	0.000
156	A	176	ASP	-1	-0.859	-0.955	33.659	0.040	0.040	0.000	0.000	0.000	0.000
157	A	177	ASP	-1	-0.857	-0.915	34.716	0.047	0.047	0.000	0.000	0.000	0.000
158	A	178	GLN	0	0.001	-0.004	35.005	0.002	0.002	0.000	0.000	0.000	0.000
159	A	179	TYR	0	0.004	0.008	27.223	0.004	0.004	0.000	0.000	0.000	0.000
160	A	180	LYS	1	0.843	0.917	31.332	-0.045	-0.045	0.000	0.000	0.000	0.000
161	A	181	ASP	-1	-0.891	-0.958	33.112	0.049	0.049	0.000	0.000	0.000	0.000
162	A	182	ALA	0	-0.008	-0.010	30.574	0.003	0.003	0.000	0.000	0.000	0.000
163	A	183	ALA	0	0.012	0.003	28.589	0.004	0.004	0.000	0.000	0.000	0.000
164	A	184	ALA	0	-0.031	-0.010	29.468	0.009	0.009	0.000	0.000	0.000	0.000
165	A	185	ARG	1	0.863	0.928	32.068	-0.030	-0.030	0.000	0.000	0.000	0.000
166	A	186	ILE	0	0.034	0.032	25.485	0.001	0.001	0.000	0.000	0.000	0.000
167	A	187	SER	0	-0.014	-0.026	27.115	0.004	0.004	0.000	0.000	0.000	0.000
168	A	188	GLN	0	-0.036	-0.010	28.729	0.001	0.001	0.000	0.000	0.000	0.000
169	A	189	PHE	0	0.009	-0.005	27.969	0.000	0.000	0.000	0.000	0.000	0.000
170	A	190	LEU	0	0.004	-0.002	24.135	0.002	0.002	0.000	0.000	0.000	0.000
171	A	191	ILE	0	-0.043	-0.030	27.775	0.005	0.005	0.000	0.000	0.000	0.000
172	A	192	ASP	-1	-0.788	-0.859	30.022	0.068	0.068	0.000	0.000	0.000	0.000
173	A	193	VAL	0	-0.052	-0.016	29.099	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	194	VAL	0	0.001	0.012	24.574	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	195	ASP	-1	-0.909	-0.979	27.409	0.073	0.073	0.000	0.000	0.000	0.000
176	A	196	SER	0	-0.043	-0.053	22.988	0.004	0.004	0.000	0.000	0.000	0.000
177	A	197	TYR	0	-0.022	-0.011	24.281	0.014	0.014	0.000	0.000	0.000	0.000
178	A	198	ILE	0	-0.065	-0.023	25.739	0.005	0.005	0.000	0.000	0.000	0.000
179	A	199	ILE	0	0.027	0.021	26.999	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	200	LYS	1	0.927	0.962	30.804	-0.076	-0.076	0.000	0.000	0.000	0.000
181	A	201	PRO	0	0.002	0.001	34.557	0.002	0.002	0.000	0.000	0.000	0.000
182	A	202	ILE	0	0.033	0.019	35.425	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	203	PRO	0	-0.019	-0.013	38.016	0.000	0.000	0.000	0.000	0.000	0.000
184	A	204	ALA	0	0.012	0.012	41.355	0.000	0.000	0.000	0.000	0.000	0.000
185	A	205	LEU	0	0.052	0.029	44.482	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	206	PRO	0	-0.050	-0.024	46.809	-0.004	-0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:21:TYR)