FMO DATABASE

FMODB ID: 53VVZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2252863.349703
FMO2-HF: Nuclear repulsion	2174580.609459
FMO2-HF: Total energy	-78282.740244
FMO2-MP2: Total energy	-78513.309846

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.
-8.612	-2.59	2.788	-2.82	-5.99	0.013

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 : 0.006 / q_NPA : -0.012

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	0.027	0.023	2.464	-5.581	0.050	2.752	-2.738	-5.646	0.012
4	A	24	GLU	-1	-0.879	-0.930	4.126	-0.772	-0.381	0.036	-0.082	-0.344	0.001
5	A	25	HIS	1	0.760	0.860	6.360	0.239	0.239	0.000	0.000	0.000	0.000
6	A	26	GLU	-1	-0.823	-0.915	7.597	-2.029	-2.029	0.000	0.000	0.000	0.000
7	A	27	THR	0	-0.016	0.002	8.773	0.283	0.283	0.000	0.000	0.000	0.000
8	A	28	HIS	0	-0.080	-0.052	10.353	-0.013	-0.013	0.000	0.000	0.000	0.000
9	A	29	ALA	0	0.044	0.036	13.419	-0.041	-0.041	0.000	0.000	0.000	0.000
10	A	30	PRO	0	-0.040	-0.047	14.827	0.014	0.014	0.000	0.000	0.000	0.000
11	A	31	LEU	0	0.044	0.043	18.724	0.034	0.034	0.000	0.000	0.000	0.000
12	A	32	SER	0	0.023	0.021	20.155	-0.013	-0.013	0.000	0.000	0.000	0.000
13	A	33	PRO	0	0.012	-0.014	23.465	-0.006	-0.006	0.000	0.000	0.000	0.000
14	A	34	ARG	1	0.770	0.897	26.266	-0.032	-0.032	0.000	0.000	0.000	0.000
15	A	35	ILE	0	0.033	0.009	23.718	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	36	ARG	1	0.979	0.999	24.301	0.112	0.112	0.000	0.000	0.000	0.000
17	A	37	LYS	1	0.861	0.935	26.455	0.042	0.042	0.000	0.000	0.000	0.000
18	A	38	VAL	0	-0.005	-0.013	30.078	0.000	0.000	0.000	0.000	0.000	0.000
19	A	39	GLY	0	0.046	0.032	28.467	0.003	0.003	0.000	0.000	0.000	0.000
20	A	40	ASP	-1	-0.849	-0.928	28.799	-0.074	-0.074	0.000	0.000	0.000	0.000
21	A	41	ILE	0	-0.091	-0.051	31.004	0.002	0.002	0.000	0.000	0.000	0.000
22	A	42	GLU	-1	-0.762	-0.848	32.556	0.007	0.007	0.000	0.000	0.000	0.000
23	A	43	PHE	0	0.051	0.016	29.192	0.002	0.002	0.000	0.000	0.000	0.000
24	A	44	HIS	0	0.054	0.044	31.212	0.002	0.002	0.000	0.000	0.000	0.000
25	A	45	ALA	0	-0.007	0.002	35.519	0.001	0.001	0.000	0.000	0.000	0.000
26	A	46	CYS	0	-0.055	-0.021	35.917	0.003	0.003	0.000	0.000	0.000	0.000
27	A	47	SER	0	-0.030	-0.030	35.916	0.001	0.001	0.000	0.000	0.000	0.000
28	A	48	ASP	-1	-0.804	-0.888	37.940	-0.036	-0.036	0.000	0.000	0.000	0.000
29	A	49	TYR	0	-0.060	-0.065	41.013	0.001	0.001	0.000	0.000	0.000	0.000
30	A	50	ILE	0	0.033	0.012	38.122	0.002	0.002	0.000	0.000	0.000	0.000
31	A	51	TYR	0	-0.018	-0.011	41.950	0.001	0.001	0.000	0.000	0.000	0.000
32	A	52	LEU	0	-0.054	-0.016	43.631	0.001	0.001	0.000	0.000	0.000	0.000
33	A	53	LEU	0	0.009	0.000	43.741	0.001	0.001	0.000	0.000	0.000	0.000
34	A	54	MET	0	-0.002	0.014	44.713	0.001	0.001	0.000	0.000	0.000	0.000
35	A	55	THR	0	-0.072	-0.038	46.763	0.001	0.001	0.000	0.000	0.000	0.000
36	A	56	LEU	0	-0.024	-0.014	49.560	0.001	0.001	0.000	0.000	0.000	0.000
37	A	57	SER	0	-0.024	-0.015	48.926	0.002	0.002	0.000	0.000	0.000	0.000
38	A	58	LYS	1	0.798	0.889	50.886	0.023	0.023	0.000	0.000	0.000	0.000
39	A	59	ASP	-1	-0.819	-0.880	54.136	-0.012	-0.012	0.000	0.000	0.000	0.000
40	A	60	PRO	0	0.070	0.018	54.860	0.001	0.001	0.000	0.000	0.000	0.000
41	A	61	GLU	-1	-0.849	-0.910	55.952	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	62	LYS	1	0.777	0.862	54.671	0.012	0.012	0.000	0.000	0.000	0.000
43	A	63	PHE	0	0.017	0.006	47.051	0.001	0.001	0.000	0.000	0.000	0.000
44	A	64	ASN	0	-0.067	-0.044	50.340	0.001	0.001	0.000	0.000	0.000	0.000
45	A	65	TYR	0	-0.026	-0.009	51.036	0.002	0.002	0.000	0.000	0.000	0.000
46	A	66	ALA	0	0.019	0.012	48.726	0.001	0.001	0.000	0.000	0.000	0.000
47	A	67	LEU	0	0.040	0.034	45.519	0.000	0.000	0.000	0.000	0.000	0.000
48	A	68	LYS	1	0.873	0.913	43.680	-0.009	-0.009	0.000	0.000	0.000	0.000
49	A	69	ASP	-1	-0.739	-0.810	47.998	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	70	ARG	1	0.899	0.918	43.262	-0.017	-0.017	0.000	0.000	0.000	0.000
51	A	71	VAL	0	-0.050	-0.016	46.609	0.000	0.000	0.000	0.000	0.000	0.000
52	A	72	SER	0	-0.028	-0.063	47.864	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	73	ILE	0	0.034	0.033	42.060	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	74	ARG	1	0.877	0.925	43.136	-0.011	-0.011	0.000	0.000	0.000	0.000
55	A	75	ARG	1	0.878	0.940	43.906	0.008	0.008	0.000	0.000	0.000	0.000
56	A	76	TYR	0	0.027	0.016	42.122	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	77	VAL	0	0.019	0.021	38.432	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	78	ARG	1	0.888	0.942	39.994	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	79	LYS	1	0.866	0.930	41.918	0.033	0.033	0.000	0.000	0.000	0.000
60	A	80	ASN	0	-0.006	-0.024	37.075	-0.008	-0.008	0.000	0.000	0.000	0.000
61	A	81	GLN	0	0.023	0.005	37.478	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	82	ASN	0	-0.047	-0.021	38.487	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	83	ARG	1	0.931	0.989	35.591	0.052	0.052	0.000	0.000	0.000	0.000
64	A	84	TYR	0	-0.031	-0.040	33.260	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	85	ASN	0	-0.054	-0.025	34.697	0.002	0.002	0.000	0.000	0.000	0.000
66	A	86	TYR	0	0.015	-0.002	32.304	0.000	0.000	0.000	0.000	0.000	0.000
67	A	87	PHE	0	0.066	0.025	36.243	0.002	0.002	0.000	0.000	0.000	0.000
68	A	88	LEU	0	-0.022	0.011	34.934	0.003	0.003	0.000	0.000	0.000	0.000
69	A	89	ILE	0	-0.019	-0.008	35.126	0.003	0.003	0.000	0.000	0.000	0.000
70	A	90	GLU	-1	-0.818	-0.892	36.018	0.032	0.032	0.000	0.000	0.000	0.000
71	A	91	GLU	-1	-0.916	-0.953	39.393	0.018	0.018	0.000	0.000	0.000	0.000
72	A	92	ARG	1	0.887	0.920	35.207	-0.048	-0.048	0.000	0.000	0.000	0.000
73	A	93	VAL	0	-0.002	0.005	34.546	0.001	0.001	0.000	0.000	0.000	0.000
74	A	94	GLN	0	0.027	0.002	37.529	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	95	ASP	-1	-0.849	-0.917	39.708	0.017	0.017	0.000	0.000	0.000	0.000
76	A	96	ASN	0	-0.033	-0.043	35.874	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	97	ILE	0	-0.018	0.009	35.035	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	98	VAL	0	-0.031	-0.019	37.278	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	99	ASN	0	-0.038	-0.008	39.032	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	100	ARG	1	0.816	0.880	33.112	-0.023	-0.023	0.000	0.000	0.000	0.000
81	A	101	ILE	0	-0.012	-0.011	37.102	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	102	SER	0	0.001	0.002	38.664	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	103	ASP	-1	-0.870	-0.939	38.992	0.016	0.016	0.000	0.000	0.000	0.000
84	A	104	ARG	1	0.748	0.841	32.046	0.002	0.002	0.000	0.000	0.000	0.000
85	A	105	LEU	0	-0.049	-0.009	38.299	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	106	ILE	0	0.002	0.005	41.664	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	107	SER	0	-0.026	-0.028	37.628	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	108	TYR	0	0.008	-0.012	32.897	0.001	0.001	0.000	0.000	0.000	0.000
89	A	109	CYS	0	-0.043	-0.011	39.344	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	110	THR	0	-0.004	0.012	42.955	0.000	0.000	0.000	0.000	0.000	0.000
91	A	111	ASP	-1	-0.932	-0.949	43.527	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	112	LYS	1	0.903	0.951	40.498	0.015	0.015	0.000	0.000	0.000	0.000
93	A	113	GLU	-1	-0.802	-0.893	46.094	-0.022	-0.022	0.000	0.000	0.000	0.000
94	A	114	VAL	0	-0.001	0.004	43.652	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	115	THR	0	0.007	-0.018	44.763	0.000	0.000	0.000	0.000	0.000	0.000
96	A	116	GLU	-1	-0.844	-0.942	43.568	-0.044	-0.044	0.000	0.000	0.000	0.000
97	A	117	ASP	-1	-0.841	-0.914	41.197	-0.045	-0.045	0.000	0.000	0.000	0.000
98	A	118	TYR	0	-0.097	-0.056	39.812	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	119	ILE	0	0.016	-0.001	39.200	0.000	0.000	0.000	0.000	0.000	0.000
100	A	120	LYS	1	0.874	0.940	36.476	0.058	0.058	0.000	0.000	0.000	0.000
101	A	121	LYS	1	0.950	0.984	34.897	0.036	0.036	0.000	0.000	0.000	0.000
102	A	122	ILE	0	-0.029	-0.014	35.050	0.003	0.003	0.000	0.000	0.000	0.000
103	A	123	ASP	-1	-0.780	-0.865	33.718	-0.050	-0.050	0.000	0.000	0.000	0.000
104	A	124	ASP	-1	-0.840	-0.912	30.570	-0.078	-0.078	0.000	0.000	0.000	0.000
105	A	125	TYR	0	-0.046	-0.028	29.662	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	126	LEU	0	-0.034	-0.025	30.250	0.005	0.005	0.000	0.000	0.000	0.000
107	A	127	TRP	0	0.006	0.009	22.553	0.003	0.003	0.000	0.000	0.000	0.000
108	A	128	VAL	0	0.016	0.008	25.370	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	129	GLU	-1	-0.769	-0.856	25.437	0.006	0.006	0.000	0.000	0.000	0.000
110	A	130	GLN	0	-0.053	-0.033	25.802	0.013	0.013	0.000	0.000	0.000	0.000
111	A	131	ARG	1	0.858	0.925	17.099	0.145	0.145	0.000	0.000	0.000	0.000
112	A	132	VAL	0	0.000	-0.006	21.462	0.003	0.003	0.000	0.000	0.000	0.000
113	A	133	ILE	0	-0.027	-0.009	21.981	0.019	0.019	0.000	0.000	0.000	0.000
114	A	134	GLU	-1	-0.860	-0.933	20.778	-0.079	-0.079	0.000	0.000	0.000	0.000
115	A	135	GLU	-1	-0.775	-0.828	15.867	-0.107	-0.107	0.000	0.000	0.000	0.000
116	A	136	VAL	0	-0.008	-0.004	17.523	0.033	0.033	0.000	0.000	0.000	0.000
117	A	137	SER	0	-0.041	-0.041	19.445	0.026	0.026	0.000	0.000	0.000	0.000
118	A	138	ILE	0	0.066	0.039	14.314	0.025	0.025	0.000	0.000	0.000	0.000
119	A	139	ASN	0	-0.042	-0.023	14.707	0.093	0.093	0.000	0.000	0.000	0.000
120	A	140	VAL	0	-0.062	-0.028	16.452	0.049	0.049	0.000	0.000	0.000	0.000
121	A	141	ASP	-1	-0.855	-0.907	18.385	0.105	0.105	0.000	0.000	0.000	0.000
122	A	142	HIS	0	-0.050	-0.047	11.800	-0.050	-0.050	0.000	0.000	0.000	0.000
123	A	143	ALA	0	-0.034	0.006	15.617	0.079	0.079	0.000	0.000	0.000	0.000
124	A	144	ARG	1	0.877	0.912	16.707	-0.526	-0.526	0.000	0.000	0.000	0.000
125	A	145	GLU	-1	-0.819	-0.896	18.603	0.327	0.327	0.000	0.000	0.000	0.000
126	A	146	VAL	0	0.063	0.018	21.661	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	147	LYS	1	0.942	0.971	24.124	-0.261	-0.261	0.000	0.000	0.000	0.000
128	A	148	GLU	-1	-0.784	-0.869	17.937	0.313	0.313	0.000	0.000	0.000	0.000
129	A	149	LYS	1	0.858	0.949	20.129	-0.242	-0.242	0.000	0.000	0.000	0.000
130	A	150	LYS	1	1.020	0.996	22.158	-0.150	-0.150	0.000	0.000	0.000	0.000
131	A	151	ARG	1	0.738	0.834	18.404	-0.296	-0.296	0.000	0.000	0.000	0.000
132	A	152	ILE	0	0.029	0.009	17.418	-0.018	-0.018	0.000	0.000	0.000	0.000
133	A	153	MET	0	-0.030	0.008	21.387	-0.018	-0.018	0.000	0.000	0.000	0.000
134	A	154	ASN	0	-0.068	-0.028	24.616	-0.029	-0.029	0.000	0.000	0.000	0.000
135	A	155	ASP	-1	-0.793	-0.867	20.006	0.193	0.193	0.000	0.000	0.000	0.000
136	A	156	LYS	1	0.955	0.957	23.107	-0.107	-0.107	0.000	0.000	0.000	0.000
137	A	157	LYS	1	0.880	0.939	18.496	-0.190	-0.190	0.000	0.000	0.000	0.000
138	A	158	LEU	0	-0.004	-0.008	16.581	-0.011	-0.011	0.000	0.000	0.000	0.000
139	A	159	ILE	0	0.031	0.010	20.040	-0.021	-0.021	0.000	0.000	0.000	0.000
140	A	160	ARG	1	0.724	0.849	22.870	-0.033	-0.033	0.000	0.000	0.000	0.000
141	A	161	MET	0	0.083	0.059	17.337	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	162	LEU	0	0.010	0.015	16.464	-0.023	-0.023	0.000	0.000	0.000	0.000
143	A	163	PHE	0	0.026	-0.005	20.181	-0.022	-0.022	0.000	0.000	0.000	0.000
144	A	164	ASP	-1	-0.847	-0.902	21.924	0.008	0.008	0.000	0.000	0.000	0.000
145	A	165	THR	0	-0.061	-0.026	17.527	-0.017	-0.017	0.000	0.000	0.000	0.000
146	A	166	TYR	0	-0.032	-0.064	17.390	-0.031	-0.031	0.000	0.000	0.000	0.000
147	A	167	GLU	-1	-0.780	-0.886	22.884	-0.015	-0.015	0.000	0.000	0.000	0.000
148	A	168	TYR	0	0.002	0.011	21.499	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	169	VAL	0	-0.043	-0.026	20.209	-0.008	-0.008	0.000	0.000	0.000	0.000
150	A	170	LYS	1	0.809	0.905	23.634	0.086	0.086	0.000	0.000	0.000	0.000
151	A	171	ASP	-1	-0.926	-0.942	27.073	-0.067	-0.067	0.000	0.000	0.000	0.000
152	A	172	VAL	0	-0.059	-0.021	28.816	0.008	0.008	0.000	0.000	0.000	0.000
153	A	173	LYS	1	0.872	0.926	29.690	0.001	0.001	0.000	0.000	0.000	0.000
154	A	174	PHE	0	-0.044	0.000	29.779	0.001	0.001	0.000	0.000	0.000	0.000
155	A	175	THR	0	0.016	-0.006	32.910	0.003	0.003	0.000	0.000	0.000	0.000
156	A	176	ASP	-1	-0.813	-0.924	32.824	0.014	0.014	0.000	0.000	0.000	0.000
157	A	177	ASP	-1	-0.820	-0.892	34.170	0.029	0.029	0.000	0.000	0.000	0.000
158	A	178	GLN	0	0.036	0.018	34.730	0.001	0.001	0.000	0.000	0.000	0.000
159	A	179	TYR	0	0.005	0.008	26.863	0.002	0.002	0.000	0.000	0.000	0.000
160	A	180	LYS	1	0.780	0.874	31.061	-0.024	-0.024	0.000	0.000	0.000	0.000
161	A	181	ASP	-1	-0.845	-0.911	32.998	0.025	0.025	0.000	0.000	0.000	0.000
162	A	182	ALA	0	-0.003	-0.005	30.192	0.002	0.002	0.000	0.000	0.000	0.000
163	A	183	ALA	0	0.014	0.004	28.326	0.003	0.003	0.000	0.000	0.000	0.000
164	A	184	ALA	0	-0.042	-0.014	29.247	0.008	0.008	0.000	0.000	0.000	0.000
165	A	185	ARG	1	0.837	0.910	31.803	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	186	ILE	0	0.021	0.016	25.193	0.000	0.000	0.000	0.000	0.000	0.000
167	A	187	SER	0	-0.018	-0.033	27.167	0.004	0.004	0.000	0.000	0.000	0.000
168	A	188	GLN	0	-0.032	-0.003	28.561	0.001	0.001	0.000	0.000	0.000	0.000
169	A	189	PHE	0	0.020	0.004	27.520	0.002	0.002	0.000	0.000	0.000	0.000
170	A	190	LEU	0	0.005	-0.005	23.775	0.002	0.002	0.000	0.000	0.000	0.000
171	A	191	ILE	0	-0.025	-0.022	27.329	0.006	0.006	0.000	0.000	0.000	0.000
172	A	192	ASP	-1	-0.776	-0.844	29.805	0.044	0.044	0.000	0.000	0.000	0.000
173	A	193	VAL	0	-0.051	-0.015	28.653	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	194	VAL	0	-0.003	0.005	23.878	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	195	ASP	-1	-0.860	-0.962	26.871	0.047	0.047	0.000	0.000	0.000	0.000
176	A	196	SER	0	-0.042	-0.054	22.580	0.011	0.011	0.000	0.000	0.000	0.000
177	A	197	TYR	0	-0.022	-0.007	24.319	0.019	0.019	0.000	0.000	0.000	0.000
178	A	198	ILE	0	-0.063	-0.022	25.936	0.007	0.007	0.000	0.000	0.000	0.000
179	A	199	ILE	0	0.007	0.000	27.154	-0.012	-0.012	0.000	0.000	0.000	0.000
180	A	200	LYS	1	0.937	0.973	30.968	-0.058	-0.058	0.000	0.000	0.000	0.000
181	A	201	PRO	0	-0.002	0.005	34.723	0.003	0.003	0.000	0.000	0.000	0.000
182	A	202	ILE	0	0.027	0.007	35.522	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	203	PRO	0	-0.023	-0.011	38.244	0.000	0.000	0.000	0.000	0.000	0.000
184	A	204	ALA	0	0.024	0.020	41.663	0.001	0.001	0.000	0.000	0.000	0.000
185	A	205	LEU	0	0.040	0.020	44.722	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	206	PRO	0	-0.055	-0.022	47.223	-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:21:TYR)