FMO DATABASE

FMODB ID: K9Q33

Calculation Name: 1LIL-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1LIL

Chain ID: A

ChEMBL ID:

UniProt ID: P0DOY2

Base Structure: X-ray

Registration Date: 2023-06-26

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	210
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2133048.516393
FMO2-HF: Nuclear repulsion	2053032.608501
FMO2-HF: Total energy	-80015.907892
FMO2-MP2: Total energy	-80248.998894

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:TYR)

Summations of interaction energy for fragment #1(A:2: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.
-35.374	-23.937	9.138	-7.049	-13.52	-0.018

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.025 / q_NPA : -0.024

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	VAL	0	0.070	0.024	3.779	-1.554	0.005	-0.007	-0.608	-0.943	0.002
4	A	5	THR	0	-0.012	-0.018	5.686	0.710	0.710	0.000	0.000	0.000	0.000
5	A	6	GLN	0	-0.065	-0.076	9.017	-0.034	-0.034	0.000	0.000	0.000	0.000
6	A	7	PRO	0	-0.017	0.000	11.875	0.131	0.131	0.000	0.000	0.000	0.000
7	A	8	PRO	0	0.059	0.056	15.436	-0.052	-0.052	0.000	0.000	0.000	0.000
8	A	9	SER	0	-0.034	-0.026	18.283	-0.003	-0.003	0.000	0.000	0.000	0.000
9	A	11	LEU	0	-0.040	-0.037	20.650	-0.010	-0.010	0.000	0.000	0.000	0.000
10	A	12	SER	0	-0.015	-0.025	22.714	-0.006	-0.006	0.000	0.000	0.000	0.000
11	A	13	VAL	0	-0.038	0.007	26.247	0.018	0.018	0.000	0.000	0.000	0.000
12	A	14	SER	0	0.038	0.013	27.953	0.021	0.021	0.000	0.000	0.000	0.000
13	A	15	PRO	0	0.010	-0.020	31.294	-0.017	-0.017	0.000	0.000	0.000	0.000
14	A	16	GLY	0	0.056	0.054	31.565	0.015	0.015	0.000	0.000	0.000	0.000
15	A	17	GLN	0	-0.046	-0.014	28.739	-0.013	-0.013	0.000	0.000	0.000	0.000
16	A	18	THR	0	-0.001	0.001	25.951	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	19	ALA	0	0.024	0.027	22.233	0.009	0.009	0.000	0.000	0.000	0.000
18	A	20	ARG	1	0.903	0.933	19.933	0.470	0.470	0.000	0.000	0.000	0.000
19	A	21	ILE	0	-0.015	0.013	15.702	0.016	0.016	0.000	0.000	0.000	0.000
20	A	22	THR	0	0.017	-0.003	13.583	-0.102	-0.102	0.000	0.000	0.000	0.000
21	A	23	CYS	0	-0.005	0.018	9.220	-0.054	-0.054	0.000	0.000	0.000	0.000
22	A	24	SER	0	0.037	0.018	8.811	-0.049	-0.049	0.000	0.000	0.000	0.000
23	A	25	GLY	0	0.028	0.021	4.509	0.090	0.119	-0.001	-0.005	-0.022	0.000
24	A	26	GLU	-1	-0.911	-0.960	2.161	-0.027	0.565	1.411	-0.533	-1.469	0.001
25	A	27	LYS	1	0.910	0.948	2.760	-10.025	-5.895	2.549	-1.760	-4.919	0.021
26	A	28	LEU	0	-0.038	0.008	4.683	-1.810	-1.568	-0.001	-0.011	-0.229	0.000
27	A	29	GLY	0	-0.024	0.012	6.159	0.229	0.229	0.000	0.000	0.000	0.000
28	A	30	ASP	-1	-0.917	-0.973	4.454	-3.788	-3.597	-0.001	-0.007	-0.183	0.000
29	A	31	ALA	0	0.039	-0.026	4.897	-1.950	-1.841	-0.001	-0.009	-0.099	0.000
30	A	32	TYR	0	-0.095	-0.026	6.830	0.832	0.832	0.000	0.000	0.000	0.000
31	A	33	VAL	0	0.014	-0.011	8.591	-0.109	-0.109	0.000	0.000	0.000	0.000
32	A	34	CYS	0	-0.072	-0.049	10.877	0.340	0.340	0.000	0.000	0.000	0.000
33	A	35	TRP	0	0.017	0.018	13.242	-0.093	-0.093	0.000	0.000	0.000	0.000
34	A	36	TYR	0	-0.040	-0.024	14.397	0.207	0.207	0.000	0.000	0.000	0.000
35	A	37	GLN	0	0.032	0.031	17.835	0.029	0.029	0.000	0.000	0.000	0.000
36	A	38	GLN	0	-0.016	-0.035	20.662	-0.009	-0.009	0.000	0.000	0.000	0.000
37	A	39	ARG	1	0.984	0.993	22.443	0.387	0.387	0.000	0.000	0.000	0.000
38	A	40	PRO	0	-0.036	-0.034	25.989	0.003	0.003	0.000	0.000	0.000	0.000
39	A	41	GLY	0	0.021	0.036	25.285	0.019	0.019	0.000	0.000	0.000	0.000
40	A	42	GLN	0	-0.012	-0.013	24.999	0.020	0.020	0.000	0.000	0.000	0.000
41	A	43	SER	0	-0.010	0.006	24.213	-0.008	-0.008	0.000	0.000	0.000	0.000
42	A	44	PRO	0	0.005	0.002	19.839	0.011	0.011	0.000	0.000	0.000	0.000
43	A	45	VAL	0	0.018	0.010	21.489	0.028	0.028	0.000	0.000	0.000	0.000
44	A	46	VAL	0	-0.009	0.002	18.271	-0.030	-0.030	0.000	0.000	0.000	0.000
45	A	47	VAL	0	0.000	-0.022	19.400	0.052	0.052	0.000	0.000	0.000	0.000
46	A	48	ILE	0	-0.078	-0.039	16.240	0.059	0.059	0.000	0.000	0.000	0.000
47	A	49	TYR	0	0.078	0.043	15.426	-0.082	-0.082	0.000	0.000	0.000	0.000
48	A	50	GLN	0	-0.040	-0.020	13.983	0.236	0.236	0.000	0.000	0.000	0.000
49	A	51	ASP	-1	-0.696	-0.815	11.870	-2.134	-2.134	0.000	0.000	0.000	0.000
50	A	52	ASN	0	-0.081	-0.055	14.638	0.187	0.187	0.000	0.000	0.000	0.000
51	A	53	ARG	1	0.928	0.993	18.216	0.879	0.879	0.000	0.000	0.000	0.000
52	A	54	ARG	1	0.833	0.901	19.375	0.586	0.586	0.000	0.000	0.000	0.000
53	A	55	PRO	0	0.016	0.017	20.899	0.016	0.016	0.000	0.000	0.000	0.000
54	A	56	SER	0	0.008	-0.021	23.279	0.015	0.015	0.000	0.000	0.000	0.000
55	A	57	GLY	0	-0.011	0.001	27.115	0.002	0.002	0.000	0.000	0.000	0.000
56	A	58	ILE	0	-0.043	-0.013	24.118	0.028	0.028	0.000	0.000	0.000	0.000
57	A	59	PRO	0	0.015	0.012	27.426	0.000	0.000	0.000	0.000	0.000	0.000
58	A	60	GLU	-1	-0.840	-0.924	25.603	-0.551	-0.551	0.000	0.000	0.000	0.000
59	A	61	ARG	1	0.749	0.858	27.332	0.381	0.381	0.000	0.000	0.000	0.000
60	A	62	PHE	0	-0.012	-0.003	22.481	0.004	0.004	0.000	0.000	0.000	0.000
61	A	63	SER	0	0.083	0.030	21.561	0.016	0.016	0.000	0.000	0.000	0.000
62	A	64	GLY	0	-0.003	-0.002	17.242	0.018	0.018	0.000	0.000	0.000	0.000
63	A	65	SER	0	-0.053	-0.044	16.105	0.034	0.034	0.000	0.000	0.000	0.000
64	A	66	SER	0	0.051	0.005	12.062	-0.117	-0.117	0.000	0.000	0.000	0.000
65	A	67	SER	0	-0.019	0.023	13.791	0.077	0.077	0.000	0.000	0.000	0.000
66	A	68	GLY	0	0.040	0.009	12.441	-0.015	-0.015	0.000	0.000	0.000	0.000
67	A	69	ASN	0	-0.040	-0.022	6.785	-0.205	-0.205	0.000	0.000	0.000	0.000
68	A	70	THR	0	-0.066	-0.037	9.339	-0.059	-0.059	0.000	0.000	0.000	0.000
69	A	71	ALA	0	0.092	0.051	10.287	0.086	0.086	0.000	0.000	0.000	0.000
70	A	72	THR	0	-0.081	-0.043	12.231	0.109	0.109	0.000	0.000	0.000	0.000
71	A	73	LEU	0	-0.017	0.000	15.576	-0.029	-0.029	0.000	0.000	0.000	0.000
72	A	74	THR	0	-0.025	-0.011	18.010	0.090	0.090	0.000	0.000	0.000	0.000
73	A	75	ILE	0	0.024	0.004	21.696	-0.018	-0.018	0.000	0.000	0.000	0.000
74	A	76	SER	0	-0.011	-0.005	24.686	0.035	0.035	0.000	0.000	0.000	0.000
75	A	77	GLY	0	0.029	-0.002	28.331	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	78	THR	0	-0.066	-0.032	26.845	0.008	0.008	0.000	0.000	0.000	0.000
77	A	79	GLN	0	0.008	-0.001	29.871	0.020	0.020	0.000	0.000	0.000	0.000
78	A	80	THR	0	0.078	0.038	30.454	-0.011	-0.011	0.000	0.000	0.000	0.000
79	A	81	LEU	0	-0.056	-0.033	30.413	-0.012	-0.012	0.000	0.000	0.000	0.000
80	A	82	ASP	-1	-0.757	-0.842	26.668	-0.389	-0.389	0.000	0.000	0.000	0.000
81	A	83	GLU	-1	-0.852	-0.919	25.729	-0.299	-0.299	0.000	0.000	0.000	0.000
82	A	84	ALA	0	-0.042	-0.032	23.087	0.005	0.005	0.000	0.000	0.000	0.000
83	A	85	ASP	-1	-0.832	-0.877	19.077	-0.385	-0.385	0.000	0.000	0.000	0.000
84	A	86	TYR	0	-0.025	-0.035	17.652	-0.031	-0.031	0.000	0.000	0.000	0.000
85	A	87	TYR	0	0.025	0.034	13.680	0.016	0.016	0.000	0.000	0.000	0.000
86	A	89	GLN	0	0.053	0.026	10.244	-0.092	-0.092	0.000	0.000	0.000	0.000
87	A	90	VAL	0	0.042	0.018	4.444	0.469	0.568	-0.001	-0.004	-0.093	0.000
88	A	91	TRP	0	-0.025	-0.010	6.539	-0.511	-0.511	0.000	0.000	0.000	0.000
89	A	92	ASP	-1	-0.836	-0.913	2.372	-21.800	-17.723	2.346	-2.769	-3.653	-0.034
90	A	93	SER	0	-0.016	-0.012	4.309	0.859	0.950	-0.001	-0.006	-0.083	0.000
91	A	94	ASN	0	-0.076	-0.045	4.305	2.176	2.276	-0.001	-0.007	-0.091	0.000
92	A	95	ALA	0	0.002	-0.004	6.778	0.701	0.701	0.000	0.000	0.000	0.000
93	A	95	SER	0	-0.037	-0.006	4.412	0.843	0.960	-0.001	-0.007	-0.110	0.000
94	A	96	VAL	0	0.020	0.014	5.921	-1.290	-1.290	0.000	0.000	0.000	0.000
95	A	97	VAL	0	-0.009	0.019	1.830	1.226	1.253	2.848	-1.321	-1.555	-0.008
96	A	98	PHE	0	-0.050	-0.035	5.279	-0.042	0.032	-0.001	-0.002	-0.071	0.000
97	A	99	GLY	0	0.038	0.016	8.360	0.237	0.237	0.000	0.000	0.000	0.000
98	A	100	GLY	0	0.024	0.006	9.917	0.123	0.123	0.000	0.000	0.000	0.000
99	A	101	GLY	0	-0.016	0.000	12.620	0.129	0.129	0.000	0.000	0.000	0.000
100	A	102	THR	0	-0.040	-0.042	15.673	-0.033	-0.033	0.000	0.000	0.000	0.000
101	A	103	LYS	1	0.834	0.904	18.136	0.320	0.320	0.000	0.000	0.000	0.000
102	A	104	LEU	0	-0.030	0.002	21.723	0.034	0.034	0.000	0.000	0.000	0.000
103	A	105	THR	0	-0.085	-0.052	23.387	0.019	0.019	0.000	0.000	0.000	0.000
104	A	106	VAL	0	0.010	0.012	27.023	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	106	LEU	0	-0.073	-0.046	29.871	0.015	0.015	0.000	0.000	0.000	0.000
106	A	107	GLY	0	0.036	0.007	31.962	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	108	GLN	0	-0.016	-0.003	33.621	0.023	0.023	0.000	0.000	0.000	0.000
108	A	109	PRO	0	0.008	0.011	33.334	-0.012	-0.012	0.000	0.000	0.000	0.000
109	A	110	LYS	1	0.855	0.934	25.790	0.181	0.181	0.000	0.000	0.000	0.000
110	A	111	ALA	0	-0.056	-0.040	30.336	0.012	0.012	0.000	0.000	0.000	0.000
111	A	112	ALA	0	0.029	0.006	28.160	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	113	PRO	0	-0.018	-0.002	25.232	0.007	0.007	0.000	0.000	0.000	0.000
113	A	114	SER	0	0.018	0.038	28.549	0.012	0.012	0.000	0.000	0.000	0.000
114	A	115	VAL	0	0.020	0.003	25.902	0.000	0.000	0.000	0.000	0.000	0.000
115	A	116	THR	0	-0.009	0.005	28.982	0.007	0.007	0.000	0.000	0.000	0.000
116	A	117	LEU	0	-0.042	-0.021	26.146	0.001	0.001	0.000	0.000	0.000	0.000
117	A	118	PHE	0	-0.012	-0.017	29.591	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	119	PRO	0	0.019	0.021	30.478	0.012	0.012	0.000	0.000	0.000	0.000
119	A	120	PRO	0	0.020	0.017	31.097	-0.011	-0.011	0.000	0.000	0.000	0.000
120	A	121	SER	0	0.024	0.008	33.717	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	122	SER	0	0.018	-0.009	37.369	0.006	0.006	0.000	0.000	0.000	0.000
122	A	123	GLU	-1	-0.889	-0.943	39.707	0.106	0.106	0.000	0.000	0.000	0.000
123	A	124	GLU	-1	-0.799	-0.855	33.090	0.172	0.172	0.000	0.000	0.000	0.000
124	A	125	LEU	0	0.065	0.006	34.537	0.009	0.009	0.000	0.000	0.000	0.000
125	A	126	GLN	0	-0.052	-0.005	37.712	0.003	0.003	0.000	0.000	0.000	0.000
126	A	127	ALA	0	-0.056	-0.024	38.318	0.001	0.001	0.000	0.000	0.000	0.000
127	A	128	ASN	0	-0.027	-0.013	36.847	0.010	0.010	0.000	0.000	0.000	0.000
128	A	129	LYS	1	0.829	0.913	32.996	-0.146	-0.146	0.000	0.000	0.000	0.000
129	A	130	ALA	0	-0.001	-0.035	30.976	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	131	THR	0	-0.074	-0.051	28.063	0.024	0.024	0.000	0.000	0.000	0.000
131	A	132	LEU	0	-0.037	0.002	25.959	-0.015	-0.015	0.000	0.000	0.000	0.000
132	A	133	VAL	0	0.058	0.013	27.066	0.003	0.003	0.000	0.000	0.000	0.000
133	A	134	CYS	0	-0.041	-0.013	21.938	0.015	0.015	0.000	0.000	0.000	0.000
134	A	135	LEU	0	-0.009	0.005	26.638	-0.011	-0.011	0.000	0.000	0.000	0.000
135	A	136	ILE	0	0.005	-0.002	23.537	0.000	0.000	0.000	0.000	0.000	0.000
136	A	137	SER	0	-0.021	-0.048	27.970	-0.008	-0.008	0.000	0.000	0.000	0.000
137	A	138	ASP	-1	-0.834	-0.916	30.606	-0.023	-0.023	0.000	0.000	0.000	0.000
138	A	139	PHE	0	-0.032	0.009	25.197	-0.007	-0.007	0.000	0.000	0.000	0.000
139	A	140	TYR	0	0.007	-0.011	29.026	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	141	PRO	0	0.084	0.042	25.251	0.013	0.013	0.000	0.000	0.000	0.000
141	A	142	GLY	0	0.017	0.005	25.947	0.014	0.014	0.000	0.000	0.000	0.000
142	A	143	ALA	0	-0.016	-0.009	20.595	-0.014	-0.014	0.000	0.000	0.000	0.000
143	A	144	VAL	0	-0.012	-0.003	20.819	0.007	0.007	0.000	0.000	0.000	0.000
144	A	145	THR	0	0.038	0.024	15.076	-0.051	-0.051	0.000	0.000	0.000	0.000
145	A	146	VAL	0	-0.016	0.000	17.643	0.005	0.005	0.000	0.000	0.000	0.000
146	A	147	ALA	0	-0.015	0.003	15.782	0.035	0.035	0.000	0.000	0.000	0.000
147	A	148	TRP	0	0.046	0.000	17.035	-0.039	-0.039	0.000	0.000	0.000	0.000
148	A	149	LYS	1	0.791	0.846	17.215	-0.255	-0.255	0.000	0.000	0.000	0.000
149	A	150	ALA	0	-0.010	-0.015	19.475	-0.054	-0.054	0.000	0.000	0.000	0.000
150	A	151	ASP	-1	-0.772	-0.878	21.570	0.384	0.384	0.000	0.000	0.000	0.000
151	A	152	SER	0	-0.016	-0.014	19.454	0.010	0.010	0.000	0.000	0.000	0.000
152	A	153	SER	0	-0.039	0.004	17.410	0.055	0.055	0.000	0.000	0.000	0.000
153	A	154	PRO	0	0.037	0.038	13.142	-0.078	-0.078	0.000	0.000	0.000	0.000
154	A	155	VAL	0	-0.029	-0.016	15.796	0.049	0.049	0.000	0.000	0.000	0.000
155	A	156	LYS	1	0.901	0.965	8.484	-1.483	-1.483	0.000	0.000	0.000	0.000
156	A	157	ALA	0	0.020	-0.015	15.036	0.078	0.078	0.000	0.000	0.000	0.000
157	A	158	GLY	0	0.061	0.041	18.328	-0.039	-0.039	0.000	0.000	0.000	0.000
158	A	159	VAL	0	-0.071	-0.024	16.695	-0.038	-0.038	0.000	0.000	0.000	0.000
159	A	160	GLU	-1	-0.915	-0.961	19.421	0.265	0.265	0.000	0.000	0.000	0.000
160	A	161	THR	0	-0.055	-0.030	19.183	-0.018	-0.018	0.000	0.000	0.000	0.000
161	A	162	THR	0	-0.025	-0.009	21.608	-0.021	-0.021	0.000	0.000	0.000	0.000
162	A	163	THR	0	-0.008	-0.017	21.964	-0.023	-0.023	0.000	0.000	0.000	0.000
163	A	164	PRO	0	-0.018	-0.003	22.901	0.012	0.012	0.000	0.000	0.000	0.000
164	A	165	SER	0	-0.008	0.001	25.916	-0.016	-0.016	0.000	0.000	0.000	0.000
165	A	166	LYS	1	0.869	0.943	29.471	0.092	0.092	0.000	0.000	0.000	0.000
166	A	167	GLN	0	0.034	0.000	32.213	0.012	0.012	0.000	0.000	0.000	0.000
167	A	168	SER	0	0.002	-0.027	34.659	-0.009	-0.009	0.000	0.000	0.000	0.000
168	A	170	ASN	0	0.010	0.013	36.569	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	171	ASN	0	-0.019	-0.020	35.414	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	172	LYS	1	0.914	0.992	32.616	0.064	0.064	0.000	0.000	0.000	0.000
171	A	173	TYR	0	-0.046	-0.032	28.399	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	174	ALA	0	0.011	0.014	29.651	0.008	0.008	0.000	0.000	0.000	0.000
173	A	175	ALA	0	0.057	0.036	24.849	-0.017	-0.017	0.000	0.000	0.000	0.000
174	A	176	SER	0	-0.035	-0.026	25.723	0.011	0.011	0.000	0.000	0.000	0.000
175	A	177	SER	0	0.045	0.028	21.148	0.004	0.004	0.000	0.000	0.000	0.000
176	A	178	TYR	0	0.016	0.020	23.391	-0.019	-0.019	0.000	0.000	0.000	0.000
177	A	179	LEU	0	0.030	0.030	21.289	0.023	0.023	0.000	0.000	0.000	0.000
178	A	180	SER	0	0.042	0.034	23.889	-0.037	-0.037	0.000	0.000	0.000	0.000
179	A	181	LEU	0	-0.060	-0.025	24.629	0.038	0.038	0.000	0.000	0.000	0.000
180	A	182	THR	0	0.045	0.006	26.735	-0.027	-0.027	0.000	0.000	0.000	0.000
181	A	183	PRO	0	0.054	0.022	29.907	0.016	0.016	0.000	0.000	0.000	0.000
182	A	184	GLU	-1	-0.867	-0.938	31.764	0.227	0.227	0.000	0.000	0.000	0.000
183	A	185	GLN	0	0.041	0.032	24.505	-0.007	-0.007	0.000	0.000	0.000	0.000
184	A	186	TRP	0	0.012	0.021	28.508	0.011	0.011	0.000	0.000	0.000	0.000
185	A	187	LYS	1	0.870	0.911	29.664	-0.176	-0.176	0.000	0.000	0.000	0.000
186	A	188	SER	0	-0.064	-0.019	28.525	0.003	0.003	0.000	0.000	0.000	0.000
187	A	189	HIS	1	0.800	0.873	23.378	-0.393	-0.393	0.000	0.000	0.000	0.000
188	A	190	ARG	1	0.946	0.975	28.116	-0.246	-0.246	0.000	0.000	0.000	0.000
189	A	191	SER	0	-0.021	-0.028	26.777	-0.032	-0.032	0.000	0.000	0.000	0.000
190	A	192	TYR	0	-0.024	0.002	23.643	0.045	0.045	0.000	0.000	0.000	0.000
191	A	193	SER	0	-0.018	0.006	21.994	-0.020	-0.020	0.000	0.000	0.000	0.000
192	A	195	GLN	0	-0.034	-0.021	17.652	0.010	0.010	0.000	0.000	0.000	0.000
193	A	196	VAL	0	0.038	0.007	19.628	0.003	0.003	0.000	0.000	0.000	0.000
194	A	197	THR	0	0.011	-0.008	17.495	0.015	0.015	0.000	0.000	0.000	0.000
195	A	198	HIS	0	-0.027	-0.027	19.767	-0.022	-0.022	0.000	0.000	0.000	0.000
196	A	199	GLU	-1	-0.697	-0.800	20.681	-0.285	-0.285	0.000	0.000	0.000	0.000
197	A	200	GLY	0	-0.015	-0.014	21.226	0.015	0.015	0.000	0.000	0.000	0.000
198	A	203	SER	0	-0.033	-0.022	22.486	0.012	0.012	0.000	0.000	0.000	0.000
199	A	204	THR	0	0.015	0.012	19.738	-0.015	-0.015	0.000	0.000	0.000	0.000
200	A	205	VAL	0	-0.024	-0.002	22.497	0.008	0.008	0.000	0.000	0.000	0.000
201	A	206	GLU	-1	-0.762	-0.878	21.145	0.239	0.239	0.000	0.000	0.000	0.000
202	A	207	LYS	1	0.898	0.967	24.604	-0.066	-0.066	0.000	0.000	0.000	0.000
203	A	208	THR	0	0.009	-0.032	26.208	0.026	0.026	0.000	0.000	0.000	0.000
204	A	209	VAL	0	-0.022	0.005	28.310	-0.015	-0.015	0.000	0.000	0.000	0.000
205	A	210	ALA	0	0.006	0.001	29.384	0.020	0.020	0.000	0.000	0.000	0.000
206	A	211	PRO	0	-0.024	-0.012	30.743	-0.016	-0.016	0.000	0.000	0.000	0.000
207	A	212	THR	0	0.015	0.001	33.753	-0.008	-0.008	0.000	0.000	0.000	0.000
208	A	213	GLU	-1	-0.806	-0.857	37.358	0.165	0.165	0.000	0.000	0.000	0.000
209	A	214	CYS	0	-0.010	0.027	40.375	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	215	SER	0	-0.066	-0.077	42.886	-0.009	-0.009	0.000	0.000	0.000	0.000

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