FMO DATABASE

FMODB ID: YVYJ2

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	OptH
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	-1921269.508172
FMO2-HF: Nuclear repulsion	1850390.232791
FMO2-HF: Total energy	-70879.275381
FMO2-MP2: Total energy	-71081.671745

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.
0.265	3.603	0.093	-1.332	-2.099	0

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 : 0.029 / q_NPA : -0.001

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	-0.811	-0.903	3.167	-0.639	1.282	0.034	-0.758	-1.197	0.002
4	A	4	ASN	0	-0.050	-0.029	2.985	0.016	1.023	0.031	-0.376	-0.662	-0.001
5	A	5	LEU	0	0.074	0.020	4.584	-0.123	-0.097	-0.001	-0.012	-0.013	0.000
6	A	6	TYR	0	-0.012	-0.009	7.516	0.202	0.202	0.000	0.000	0.000	0.000
7	A	7	PHE	0	-0.041	0.010	3.404	-0.636	-0.252	0.029	-0.186	-0.227	-0.001
8	A	8	GLN	0	-0.014	-0.030	5.906	0.430	0.430	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.058	0.033	7.176	0.221	0.221	0.000	0.000	0.000	0.000
10	A	10	HIS	0	0.018	0.000	7.598	0.254	0.254	0.000	0.000	0.000	0.000
11	A	11	MET	0	-0.038	-0.015	10.319	0.210	0.210	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.825	-0.900	11.600	-0.427	-0.427	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.011	0.017	13.112	0.089	0.089	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.031	-0.030	14.638	0.070	0.070	0.000	0.000	0.000	0.000
15	A	15	SER	0	-0.118	-0.056	16.192	0.056	0.056	0.000	0.000	0.000	0.000
16	A	16	VAL	0	0.014	0.010	17.854	0.037	0.037	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.037	0.016	19.321	0.031	0.031	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.017	0.013	21.037	0.021	0.021	0.000	0.000	0.000	0.000
19	A	19	PRO	0	-0.047	-0.051	23.582	0.014	0.014	0.000	0.000	0.000	0.000
20	A	20	PHE	0	0.055	0.031	23.315	0.014	0.014	0.000	0.000	0.000	0.000
21	A	21	MET	0	0.032	0.029	22.095	0.005	0.005	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.909	0.952	25.714	0.141	0.141	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.968	0.991	28.880	0.078	0.078	0.000	0.000	0.000	0.000
24	A	24	LEU	0	0.064	0.039	26.096	0.007	0.007	0.000	0.000	0.000	0.000
25	A	25	MET	0	-0.011	0.033	29.105	0.012	0.012	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.073	-0.046	30.715	0.007	0.007	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.045	-0.024	32.958	0.005	0.005	0.000	0.000	0.000	0.000
28	A	28	SER	0	-0.010	-0.002	31.351	0.005	0.005	0.000	0.000	0.000	0.000
29	A	29	GLY	0	-0.016	0.000	33.855	0.005	0.005	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.777	-0.886	31.307	-0.057	-0.057	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.032	-0.028	26.563	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	32	VAL	0	0.003	0.017	24.069	0.004	0.004	0.000	0.000	0.000	0.000
33	A	33	ASN	0	-0.017	-0.021	21.609	-0.022	-0.022	0.000	0.000	0.000	0.000
34	A	34	VAL	0	0.052	0.022	16.426	0.013	0.013	0.000	0.000	0.000	0.000
35	A	35	ALA	0	-0.016	-0.006	16.384	-0.021	-0.021	0.000	0.000	0.000	0.000
36	A	36	ILE	0	0.021	0.017	10.276	0.010	0.010	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.901	0.948	11.419	-0.257	-0.257	0.000	0.000	0.000	0.000
38	A	38	ASN	0	-0.025	-0.004	7.715	-0.035	-0.035	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.019	0.006	9.763	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	40	ASN	0	-0.024	-0.009	11.646	0.005	0.005	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.834	-0.891	13.893	-0.038	-0.038	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.015	0.008	14.276	-0.021	-0.021	0.000	0.000	0.000	0.000
43	A	43	VAL	0	-0.023	-0.001	13.014	0.006	0.006	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.001	0.000	15.547	-0.035	-0.035	0.000	0.000	0.000	0.000
45	A	45	ILE	0	0.011	0.000	12.755	-0.015	-0.015	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.027	0.016	16.323	-0.014	-0.014	0.000	0.000	0.000	0.000
47	A	47	GLN	0	-0.079	-0.065	19.258	0.020	0.020	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.047	-0.011	22.956	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.792	-0.888	26.363	-0.103	-0.103	0.000	0.000	0.000	0.000
50	A	50	CYS	0	-0.042	0.003	29.288	0.002	0.002	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.962	0.954	32.508	0.079	0.079	0.000	0.000	0.000	0.000
52	A	52	SER	0	-0.016	0.005	35.673	0.004	0.004	0.000	0.000	0.000	0.000
53	A	53	MET	0	0.025	0.003	36.001	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	54	VAL	0	0.012	0.036	36.751	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.821	0.871	31.262	0.088	0.088	0.000	0.000	0.000	0.000
56	A	56	MET	0	0.031	0.063	24.325	0.000	0.000	0.000	0.000	0.000	0.000
57	A	57	CYS	0	-0.011	-0.021	27.909	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.037	0.032	24.162	0.001	0.001	0.000	0.000	0.000	0.000
59	A	59	PRO	0	0.050	0.039	22.739	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	60	LEU	0	0.022	0.024	18.699	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	61	GLY	0	-0.022	-0.019	16.436	0.003	0.003	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.062	-0.056	17.484	0.020	0.020	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.805	0.873	11.924	0.120	0.120	0.000	0.000	0.000	0.000
64	A	64	LEU	0	0.000	-0.008	18.279	0.016	0.016	0.000	0.000	0.000	0.000
65	A	65	PRO	0	0.039	0.039	18.935	0.008	0.008	0.000	0.000	0.000	0.000
66	A	66	LEU	0	0.028	-0.014	15.845	-0.013	-0.013	0.000	0.000	0.000	0.000
67	A	67	HIS	0	-0.025	-0.015	19.966	0.000	0.000	0.000	0.000	0.000	0.000
68	A	68	ALA	0	0.011	0.006	23.473	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	69	SER	0	0.008	0.023	22.061	-0.012	-0.012	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.010	-0.007	23.750	0.005	0.005	0.000	0.000	0.000	0.000
71	A	71	ALA	0	-0.003	-0.021	19.986	0.002	0.002	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.007	-0.003	19.011	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.842	0.905	19.622	0.016	0.016	0.000	0.000	0.000	0.000
74	A	74	ALA	0	-0.030	-0.013	20.717	0.011	0.011	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.050	-0.025	14.503	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.013	-0.005	16.781	0.029	0.029	0.000	0.000	0.000	0.000
77	A	77	TYR	0	0.052	0.027	19.173	0.010	0.010	0.000	0.000	0.000	0.000
78	A	78	PRO	0	-0.055	-0.030	17.864	0.008	0.008	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.058	-0.009	14.703	0.019	0.019	0.000	0.000	0.000	0.000
80	A	80	ALA	0	-0.005	0.002	18.337	-0.014	-0.014	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.851	-0.947	20.022	0.114	0.114	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.906	-0.954	20.157	0.179	0.179	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.876	-0.936	14.013	0.438	0.438	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.016	-0.023	17.895	0.008	0.008	0.000	0.000	0.000	0.000
85	A	85	MET	0	-0.006	-0.003	20.111	-0.009	-0.009	0.000	0.000	0.000	0.000
86	A	86	SER	0	-0.007	0.000	17.178	0.006	0.006	0.000	0.000	0.000	0.000
87	A	87	ILE	0	-0.057	-0.026	15.489	0.008	0.008	0.000	0.000	0.000	0.000
88	A	88	ILE	0	0.003	0.002	18.067	-0.012	-0.012	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.045	0.001	20.956	-0.013	-0.013	0.000	0.000	0.000	0.000
90	A	90	GLN	0	-0.078	-0.051	15.728	0.023	0.023	0.000	0.000	0.000	0.000
91	A	91	THR	0	-0.049	-0.034	18.060	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	92	GLY	0	-0.018	0.012	20.506	-0.018	-0.018	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.019	-0.010	23.502	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	94	GLN	0	0.019	0.013	25.275	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	95	GLN	0	0.010	0.011	27.023	0.000	0.000	0.000	0.000	0.000	0.000
96	A	96	PHE	0	-0.060	-0.042	24.035	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	97	THR	0	-0.023	-0.032	29.895	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	98	PRO	0	-0.037	-0.038	33.174	0.004	0.004	0.000	0.000	0.000	0.000
99	A	99	THR	0	0.004	0.007	34.575	0.002	0.002	0.000	0.000	0.000	0.000
100	A	100	THR	0	-0.016	-0.001	28.468	0.000	0.000	0.000	0.000	0.000	0.000
101	A	101	LEU	0	0.004	0.005	28.521	0.004	0.004	0.000	0.000	0.000	0.000
102	A	102	VAL	0	-0.008	-0.018	28.690	0.002	0.002	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.878	-0.931	30.312	0.046	0.046	0.000	0.000	0.000	0.000
104	A	104	MET	0	0.034	-0.001	23.876	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	105	PRO	0	0.006	-0.007	28.844	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	106	THR	0	0.018	0.009	31.313	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	107	LEU	0	0.017	0.022	24.113	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	108	LEU	0	0.031	0.018	24.975	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	109	LYS	1	0.947	0.980	27.762	-0.039	-0.039	0.000	0.000	0.000	0.000
110	A	110	ASP	-1	-0.891	-0.948	28.372	0.004	0.004	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.023	-0.025	22.744	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.938	-0.974	26.260	0.048	0.048	0.000	0.000	0.000	0.000
113	A	113	GLN	0	-0.039	-0.010	28.223	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	114	ALA	0	0.004	0.000	25.920	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.902	0.954	22.147	-0.066	-0.066	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-1.001	-0.983	26.208	0.009	0.009	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.025	-0.015	29.773	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	118	GLY	0	-0.016	-0.007	26.119	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	119	TYR	0	-0.021	-0.003	25.887	-0.011	-0.011	0.000	0.000	0.000	0.000
120	A	120	THR	0	0.010	0.019	24.295	0.008	0.008	0.000	0.000	0.000	0.000
121	A	121	VAL	0	0.014	-0.019	27.170	-0.009	-0.009	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.829	-0.885	27.301	-0.027	-0.027	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.952	0.962	29.351	0.003	0.003	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.831	-0.896	32.338	-0.017	-0.017	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.792	-0.855	29.229	0.001	0.001	0.000	0.000	0.000	0.000
126	A	126	HIS	0	0.001	0.015	24.745	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	127	VAL	0	-0.007	-0.019	28.028	0.000	0.000	0.000	0.000	0.000	0.000
128	A	128	VAL	0	0.021	0.000	30.664	0.000	0.000	0.000	0.000	0.000	0.000
129	A	129	GLY	0	-0.021	-0.015	34.444	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	130	LEU	0	-0.100	-0.030	27.833	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	131	ASN	0	0.065	0.022	31.667	0.006	0.006	0.000	0.000	0.000	0.000
132	A	132	CYS	0	-0.100	-0.056	26.380	-0.012	-0.012	0.000	0.000	0.000	0.000
133	A	133	ILE	0	0.002	0.019	28.003	0.008	0.008	0.000	0.000	0.000	0.000
134	A	134	ALA	0	-0.045	-0.031	22.759	-0.012	-0.012	0.000	0.000	0.000	0.000
135	A	135	SER	0	-0.008	-0.019	23.101	0.011	0.011	0.000	0.000	0.000	0.000
136	A	136	ALA	0	0.010	0.012	18.698	-0.019	-0.019	0.000	0.000	0.000	0.000
137	A	137	ILE	0	-0.031	-0.014	16.460	0.003	0.003	0.000	0.000	0.000	0.000
138	A	138	TYR	0	0.012	-0.011	16.076	-0.009	-0.009	0.000	0.000	0.000	0.000
139	A	139	ASP	-1	-0.822	-0.908	12.164	-0.085	-0.085	0.000	0.000	0.000	0.000
140	A	140	ASP	-1	-0.880	-0.961	15.122	-0.062	-0.062	0.000	0.000	0.000	0.000
141	A	141	VAL	0	-0.138	-0.056	13.502	0.023	0.023	0.000	0.000	0.000	0.000
142	A	142	GLY	0	-0.014	0.003	16.656	0.022	0.022	0.000	0.000	0.000	0.000
143	A	143	SER	0	-0.089	-0.034	12.582	0.017	0.017	0.000	0.000	0.000	0.000
144	A	144	VAL	0	0.007	0.000	14.242	-0.041	-0.041	0.000	0.000	0.000	0.000
145	A	145	VAL	0	-0.044	-0.031	10.857	0.006	0.006	0.000	0.000	0.000	0.000
146	A	146	ALA	0	-0.022	-0.018	12.126	-0.095	-0.095	0.000	0.000	0.000	0.000
147	A	147	ALA	0	0.010	0.027	14.811	0.050	0.050	0.000	0.000	0.000	0.000
148	A	148	ILE	0	-0.008	-0.002	18.446	-0.028	-0.028	0.000	0.000	0.000	0.000
149	A	149	SER	0	-0.019	-0.016	21.348	0.020	0.020	0.000	0.000	0.000	0.000
150	A	150	ILE	0	0.021	0.019	24.356	-0.011	-0.011	0.000	0.000	0.000	0.000
151	A	151	SER	0	0.014	-0.018	26.391	0.003	0.003	0.000	0.000	0.000	0.000
152	A	152	GLY	0	0.006	0.004	28.785	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	153	PRO	0	0.008	0.004	32.261	0.003	0.003	0.000	0.000	0.000	0.000
154	A	154	SER	0	0.046	0.024	35.485	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	155	SER	0	-0.036	-0.014	36.755	0.001	0.001	0.000	0.000	0.000	0.000
156	A	156	ARG	1	0.748	0.836	35.027	0.055	0.055	0.000	0.000	0.000	0.000
157	A	157	LEU	0	-0.038	-0.011	31.623	0.000	0.000	0.000	0.000	0.000	0.000
158	A	158	THR	0	0.017	-0.033	36.162	0.000	0.000	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.849	-0.944	37.820	-0.019	-0.019	0.000	0.000	0.000	0.000
160	A	160	ASP	-1	-0.921	-0.920	38.869	-0.024	-0.024	0.000	0.000	0.000	0.000
161	A	161	ARG	1	0.821	0.905	36.160	0.042	0.042	0.000	0.000	0.000	0.000
162	A	162	PHE	0	-0.001	0.000	34.540	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	163	VAL	0	0.043	0.035	33.920	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	164	SER	0	0.010	0.004	34.765	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	165	GLN	0	0.018	-0.013	32.428	-0.008	-0.008	0.000	0.000	0.000	0.000
166	A	166	GLY	0	0.062	0.034	30.245	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.970	-0.989	29.749	-0.028	-0.028	0.000	0.000	0.000	0.000
168	A	168	LEU	0	0.003	0.014	30.695	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	169	VAL	0	-0.018	-0.011	25.603	-0.009	-0.009	0.000	0.000	0.000	0.000
170	A	170	ARG	1	0.907	0.965	25.986	0.023	0.023	0.000	0.000	0.000	0.000
171	A	171	ASP	-1	-0.882	-0.936	26.099	-0.050	-0.050	0.000	0.000	0.000	0.000
172	A	172	THR	0	-0.029	-0.028	24.761	-0.006	-0.006	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.010	0.009	21.867	-0.014	-0.014	0.000	0.000	0.000	0.000
174	A	174	ARG	1	0.894	0.950	21.975	0.035	0.035	0.000	0.000	0.000	0.000
175	A	175	ASP	-1	-0.898	-0.955	23.484	-0.082	-0.082	0.000	0.000	0.000	0.000
176	A	176	ILE	0	-0.057	-0.033	18.923	-0.010	-0.010	0.000	0.000	0.000	0.000
177	A	177	SER	0	0.019	0.012	18.789	-0.019	-0.019	0.000	0.000	0.000	0.000
178	A	178	THR	0	-0.029	-0.012	19.633	0.000	0.000	0.000	0.000	0.000	0.000
179	A	179	ALA	0	-0.043	-0.030	21.433	0.000	0.000	0.000	0.000	0.000	0.000
180	A	180	LEU	0	-0.034	-0.011	13.961	-0.011	-0.011	0.000	0.000	0.000	0.000
181	A	181	GLY	0	0.077	0.056	17.168	-0.013	-0.013	0.000	0.000	0.000	0.000
182	A	182	LEU	0	-0.112	-0.054	18.935	0.021	0.021	0.000	0.000	0.000	0.000
183	A	183	LYS	1	0.913	0.957	18.827	0.073	0.073	0.000	0.000	0.000	0.000
184	A	184	ALA	0	-0.011	0.002	20.180	0.015	0.015	0.000	0.000	0.000	0.000

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