FMO DATABASE

FMODB ID: 1N48Z

Calculation Name: 1TF1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1TF1

Chain ID: A

ChEMBL ID:

UniProt ID: P0ACN4

Base Structure: X-ray

Registration Date: 2023-09-21

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	184
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1927383.212606
FMO2-HF: Nuclear repulsion	1856502.705475
FMO2-HF: Total energy	-70880.507131
FMO2-MP2: Total energy	-71082.777843

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:1:GLY)

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

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.
-0.206	2.721	0.046	-1.314	-1.66	-0.001

Interaction energy analysis for fragmet #1(A:1:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.023 / q_NPA : -0.003

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	3	GLU	-1	-0.786	-0.873	3.423	-1.871	0.098	0.005	-0.931	-1.043	0.001
4	A	4	ASN	0	-0.023	-0.009	3.930	0.437	0.957	0.001	-0.153	-0.368	0.000
5	A	5	LEU	0	0.061	0.024	5.514	0.064	0.064	0.000	0.000	0.000	0.000
6	A	6	TYR	0	-0.003	-0.012	7.848	0.196	0.196	0.000	0.000	0.000	0.000
7	A	7	PHE	0	-0.040	-0.008	3.551	-0.622	-0.184	0.040	-0.230	-0.249	-0.002
8	A	8	GLN	0	-0.034	-0.031	6.033	0.320	0.320	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.053	0.029	7.536	0.132	0.132	0.000	0.000	0.000	0.000
10	A	10	HIS	0	0.006	0.002	7.325	0.257	0.257	0.000	0.000	0.000	0.000
11	A	11	MET	0	-0.024	-0.013	10.514	0.134	0.134	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.821	-0.893	11.323	-0.226	-0.226	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.035	0.022	13.338	0.055	0.055	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.019	-0.008	14.686	0.045	0.045	0.000	0.000	0.000	0.000
15	A	15	SER	0	-0.117	-0.067	16.672	0.039	0.039	0.000	0.000	0.000	0.000
16	A	16	VAL	0	0.007	0.004	17.600	0.023	0.023	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.052	0.025	19.420	0.020	0.020	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.023	0.012	21.112	0.014	0.014	0.000	0.000	0.000	0.000
19	A	19	PRO	0	-0.072	-0.057	23.597	0.008	0.008	0.000	0.000	0.000	0.000
20	A	20	PHE	0	0.033	0.020	23.573	0.009	0.009	0.000	0.000	0.000	0.000
21	A	21	MET	0	0.031	0.028	22.183	0.003	0.003	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.929	0.965	25.920	0.094	0.094	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.888	0.944	29.205	0.036	0.036	0.000	0.000	0.000	0.000
24	A	24	LEU	0	0.044	0.028	26.157	0.004	0.004	0.000	0.000	0.000	0.000
25	A	25	MET	0	0.005	0.037	29.414	0.007	0.007	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.065	-0.037	30.965	0.004	0.004	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.039	-0.020	33.043	0.003	0.003	0.000	0.000	0.000	0.000
28	A	28	SER	0	0.028	-0.001	31.617	0.002	0.002	0.000	0.000	0.000	0.000
29	A	29	GLY	0	-0.012	0.008	34.215	0.002	0.002	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.751	-0.863	31.645	-0.045	-0.045	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.040	-0.042	26.737	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	32	VAL	0	-0.003	0.012	24.124	0.002	0.002	0.000	0.000	0.000	0.000
33	A	33	ASN	0	-0.006	-0.019	22.299	-0.023	-0.023	0.000	0.000	0.000	0.000
34	A	34	VAL	0	0.031	0.003	17.005	0.016	0.016	0.000	0.000	0.000	0.000
35	A	35	ALA	0	0.008	0.003	16.369	-0.026	-0.026	0.000	0.000	0.000	0.000
36	A	36	ILE	0	0.022	0.017	10.375	0.023	0.023	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.826	0.891	11.652	-0.263	-0.263	0.000	0.000	0.000	0.000
38	A	38	ASN	0	-0.006	-0.016	8.403	-0.028	-0.028	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.008	0.005	9.790	0.014	0.014	0.000	0.000	0.000	0.000
40	A	40	ASN	0	-0.006	0.000	11.678	0.048	0.048	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.791	-0.863	13.998	-0.130	-0.130	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.010	0.006	14.386	-0.009	-0.009	0.000	0.000	0.000	0.000
43	A	43	VAL	0	-0.033	-0.021	13.356	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.007	0.001	15.647	-0.016	-0.016	0.000	0.000	0.000	0.000
45	A	45	ILE	0	-0.007	-0.008	12.858	-0.028	-0.028	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.006	-0.006	16.282	-0.008	-0.008	0.000	0.000	0.000	0.000
47	A	47	GLN	0	-0.073	-0.052	19.371	0.013	0.013	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.063	-0.028	23.114	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.739	-0.841	26.584	-0.085	-0.085	0.000	0.000	0.000	0.000
50	A	50	CYS	0	-0.093	-0.024	29.412	0.003	0.003	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.944	0.941	32.728	0.056	0.056	0.000	0.000	0.000	0.000
52	A	52	SER	0	0.007	0.019	35.834	0.003	0.003	0.000	0.000	0.000	0.000
53	A	53	MET	0	0.003	-0.009	36.241	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	54	VAL	0	0.014	0.025	36.964	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.808	0.863	31.531	0.081	0.081	0.000	0.000	0.000	0.000
56	A	56	MET	0	0.033	0.074	24.667	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	57	CYS	0	0.021	0.010	28.508	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.024	0.012	24.621	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	59	PRO	0	0.041	0.035	23.311	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	60	LEU	0	0.024	0.014	18.926	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	61	GLY	0	-0.011	-0.003	16.828	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.054	-0.047	17.815	0.004	0.004	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.747	0.849	12.757	0.241	0.241	0.000	0.000	0.000	0.000
64	A	64	LEU	0	0.007	0.004	18.529	0.019	0.019	0.000	0.000	0.000	0.000
65	A	65	PRO	0	0.022	0.023	19.202	0.002	0.002	0.000	0.000	0.000	0.000
66	A	66	LEU	0	0.033	0.015	15.691	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	67	HIS	0	-0.016	-0.010	19.634	0.008	0.008	0.000	0.000	0.000	0.000
68	A	68	ALA	0	0.001	-0.003	22.971	0.002	0.002	0.000	0.000	0.000	0.000
69	A	69	SER	0	-0.023	-0.006	21.753	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	70	GLY	0	-0.002	-0.010	23.490	0.007	0.007	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.010	-0.014	19.980	0.008	0.008	0.000	0.000	0.000	0.000
72	A	72	GLY	0	-0.002	-0.002	18.988	0.000	0.000	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.817	0.860	19.787	0.015	0.015	0.000	0.000	0.000	0.000
74	A	74	ALA	0	-0.036	-0.024	20.938	0.016	0.016	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.043	-0.020	14.410	0.010	0.010	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.017	0.005	17.077	0.037	0.037	0.000	0.000	0.000	0.000
77	A	77	TYR	0	0.063	0.033	19.615	0.017	0.017	0.000	0.000	0.000	0.000
78	A	78	PRO	0	-0.014	-0.006	18.492	0.008	0.008	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.043	-0.002	15.153	0.029	0.029	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.018	0.010	18.735	-0.021	-0.021	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.858	-0.942	20.456	0.111	0.111	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.886	-0.948	20.524	0.169	0.169	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.829	-0.882	13.866	0.427	0.427	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.007	-0.007	18.034	-0.009	-0.009	0.000	0.000	0.000	0.000
85	A	85	MET	0	-0.011	-0.002	20.363	-0.020	-0.020	0.000	0.000	0.000	0.000
86	A	86	SER	0	-0.040	-0.030	16.909	-0.009	-0.009	0.000	0.000	0.000	0.000
87	A	87	ILE	0	-0.049	-0.021	15.398	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	88	ILE	0	0.004	0.006	17.646	-0.024	-0.024	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.065	-0.022	20.346	-0.017	-0.017	0.000	0.000	0.000	0.000
90	A	90	GLN	0	-0.066	-0.040	14.789	-0.008	-0.008	0.000	0.000	0.000	0.000
91	A	91	THR	0	-0.027	-0.027	17.821	-0.014	-0.014	0.000	0.000	0.000	0.000
92	A	92	GLY	0	-0.019	0.011	20.154	-0.016	-0.016	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.021	-0.007	23.126	0.002	0.002	0.000	0.000	0.000	0.000
94	A	94	GLN	0	0.001	0.003	24.846	0.000	0.000	0.000	0.000	0.000	0.000
95	A	95	GLN	0	-0.003	-0.008	26.637	0.000	0.000	0.000	0.000	0.000	0.000
96	A	96	PHE	0	-0.052	-0.034	24.145	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	97	THR	0	-0.010	-0.012	30.045	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	98	PRO	0	-0.030	-0.024	33.313	0.003	0.003	0.000	0.000	0.000	0.000
99	A	99	THR	0	0.016	-0.002	34.354	0.003	0.003	0.000	0.000	0.000	0.000
100	A	100	THR	0	-0.038	-0.015	28.313	0.001	0.001	0.000	0.000	0.000	0.000
101	A	101	LEU	0	0.006	0.011	28.247	0.003	0.003	0.000	0.000	0.000	0.000
102	A	102	VAL	0	0.021	0.003	28.249	0.003	0.003	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.856	-0.906	29.965	0.031	0.031	0.000	0.000	0.000	0.000
104	A	104	MET	0	0.046	0.013	23.429	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	105	PRO	0	-0.005	-0.008	28.643	0.003	0.003	0.000	0.000	0.000	0.000
106	A	106	THR	0	-0.022	-0.033	31.432	0.001	0.001	0.000	0.000	0.000	0.000
107	A	107	LEU	0	-0.022	-0.003	23.889	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	108	LEU	0	0.001	-0.001	25.311	0.001	0.001	0.000	0.000	0.000	0.000
109	A	109	LYS	1	0.821	0.895	27.949	-0.051	-0.051	0.000	0.000	0.000	0.000
110	A	110	ASP	-1	-0.825	-0.897	28.473	0.013	0.013	0.000	0.000	0.000	0.000
111	A	111	LEU	0	0.012	0.001	23.112	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.811	-0.900	26.757	0.063	0.063	0.000	0.000	0.000	0.000
113	A	113	GLN	0	-0.036	-0.014	28.875	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	114	ALA	0	-0.001	-0.010	26.546	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.794	0.891	21.632	-0.120	-0.120	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.967	-0.962	26.766	0.046	0.046	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.041	-0.021	30.226	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	118	GLY	0	0.016	0.012	26.405	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	119	TYR	0	-0.037	-0.010	25.973	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	120	THR	0	0.027	0.017	24.481	0.003	0.003	0.000	0.000	0.000	0.000
121	A	121	VAL	0	0.031	0.000	27.482	-0.008	-0.008	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.803	-0.874	27.271	-0.030	-0.030	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.817	0.877	29.263	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.756	-0.839	32.573	-0.021	-0.021	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.746	-0.811	29.023	0.001	0.001	0.000	0.000	0.000	0.000
126	A	126	HIS	0	-0.007	-0.002	24.794	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	127	VAL	0	-0.015	-0.028	28.159	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	128	VAL	0	0.040	0.014	30.911	0.002	0.002	0.000	0.000	0.000	0.000
129	A	129	GLY	0	-0.015	-0.003	34.687	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	130	LEU	0	-0.088	-0.033	28.558	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	131	ASN	0	0.045	0.011	31.934	0.004	0.004	0.000	0.000	0.000	0.000
132	A	132	CYS	0	-0.067	-0.041	26.764	-0.010	-0.010	0.000	0.000	0.000	0.000
133	A	133	ILE	0	-0.009	0.019	28.275	0.007	0.007	0.000	0.000	0.000	0.000
134	A	134	ALA	0	-0.010	-0.014	23.109	-0.011	-0.011	0.000	0.000	0.000	0.000
135	A	135	SER	0	-0.023	-0.025	23.212	0.012	0.012	0.000	0.000	0.000	0.000
136	A	136	ALA	0	0.012	0.017	18.922	-0.017	-0.017	0.000	0.000	0.000	0.000
137	A	137	ILE	0	-0.026	-0.019	16.257	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	138	TYR	0	0.008	-0.009	16.108	0.009	0.009	0.000	0.000	0.000	0.000
139	A	139	ASP	-1	-0.774	-0.865	12.629	0.178	0.178	0.000	0.000	0.000	0.000
140	A	140	ASP	-1	-0.825	-0.916	15.252	0.069	0.069	0.000	0.000	0.000	0.000
141	A	141	VAL	0	-0.102	-0.044	14.237	0.007	0.007	0.000	0.000	0.000	0.000
142	A	142	GLY	0	-0.006	0.010	17.110	0.011	0.011	0.000	0.000	0.000	0.000
143	A	143	SER	0	-0.102	-0.068	12.557	0.023	0.023	0.000	0.000	0.000	0.000
144	A	144	VAL	0	0.009	-0.001	14.835	-0.038	-0.038	0.000	0.000	0.000	0.000
145	A	145	VAL	0	-0.058	-0.031	10.879	0.037	0.037	0.000	0.000	0.000	0.000
146	A	146	ALA	0	-0.013	-0.010	11.925	-0.093	-0.093	0.000	0.000	0.000	0.000
147	A	147	ALA	0	0.019	0.022	14.692	0.047	0.047	0.000	0.000	0.000	0.000
148	A	148	ILE	0	-0.023	-0.003	18.346	-0.032	-0.032	0.000	0.000	0.000	0.000
149	A	149	SER	0	-0.011	-0.014	21.349	0.015	0.015	0.000	0.000	0.000	0.000
150	A	150	ILE	0	-0.013	0.000	24.461	-0.010	-0.010	0.000	0.000	0.000	0.000
151	A	151	SER	0	0.037	-0.004	26.683	0.002	0.002	0.000	0.000	0.000	0.000
152	A	152	GLY	0	0.016	0.005	28.985	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	153	PRO	0	0.007	0.005	32.631	0.002	0.002	0.000	0.000	0.000	0.000
154	A	154	SER	0	0.000	-0.018	35.748	0.001	0.001	0.000	0.000	0.000	0.000
155	A	155	SER	0	-0.028	-0.016	36.856	0.002	0.002	0.000	0.000	0.000	0.000
156	A	156	ARG	1	0.725	0.818	35.268	0.045	0.045	0.000	0.000	0.000	0.000
157	A	157	LEU	0	-0.045	-0.008	31.588	0.001	0.001	0.000	0.000	0.000	0.000
158	A	158	THR	0	0.044	-0.004	35.999	0.000	0.000	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.867	-0.953	37.860	-0.013	-0.013	0.000	0.000	0.000	0.000
160	A	160	ASP	-1	-0.912	-0.929	38.846	-0.013	-0.013	0.000	0.000	0.000	0.000
161	A	161	ARG	1	0.763	0.867	35.826	0.030	0.030	0.000	0.000	0.000	0.000
162	A	162	PHE	0	-0.012	0.002	34.538	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	163	VAL	0	0.039	0.029	33.963	0.000	0.000	0.000	0.000	0.000	0.000
164	A	164	SER	0	0.027	0.011	34.711	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	165	GLN	0	0.010	-0.007	32.641	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	166	GLY	0	0.060	0.025	30.398	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.863	-0.910	29.859	0.004	0.004	0.000	0.000	0.000	0.000
168	A	168	LEU	0	-0.002	0.008	30.532	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	169	VAL	0	-0.016	0.001	25.713	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	170	ARG	1	0.798	0.863	26.016	-0.009	-0.009	0.000	0.000	0.000	0.000
171	A	171	ASP	-1	-0.833	-0.882	26.043	0.000	0.000	0.000	0.000	0.000	0.000
172	A	172	THR	0	-0.034	-0.034	25.046	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.029	0.021	21.997	-0.009	-0.009	0.000	0.000	0.000	0.000
174	A	174	ARG	1	0.878	0.949	21.931	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	175	ASP	-1	-0.867	-0.918	23.489	-0.020	-0.020	0.000	0.000	0.000	0.000
176	A	176	ILE	0	-0.019	-0.014	19.089	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	177	SER	0	0.019	-0.006	18.780	-0.007	-0.007	0.000	0.000	0.000	0.000
178	A	178	THR	0	-0.065	-0.040	19.580	0.009	0.009	0.000	0.000	0.000	0.000
179	A	179	ALA	0	-0.037	-0.027	21.413	0.003	0.003	0.000	0.000	0.000	0.000
180	A	180	LEU	0	-0.024	-0.003	13.684	-0.010	-0.010	0.000	0.000	0.000	0.000
181	A	181	GLY	0	0.036	0.034	17.021	0.005	0.005	0.000	0.000	0.000	0.000
182	A	182	LEU	0	-0.092	-0.052	19.119	0.012	0.012	0.000	0.000	0.000	0.000
183	A	183	LYS	1	0.822	0.912	17.590	-0.047	-0.047	0.000	0.000	0.000	0.000
184	A	184	ALA	0	-0.033	-0.013	19.805	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:1:GLY)