FMO DATABASE

FMODB ID: MV69Z

Calculation Name: 3OSY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3OSY

Chain ID: A

ChEMBL ID:

UniProt ID: B8YLV9

Base Structure: X-ray

Registration Date: 2023-06-21

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	187
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2004390.197978
FMO2-HF: Nuclear repulsion	1931787.769139
FMO2-HF: Total energy	-72602.428839
FMO2-MP2: Total energy	-72812.468795

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:-5:PRO)

Summations of interaction energy for fragment #1(A:-5:PRO)

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.
-10.251	-3.909	3.608	-3.475	-6.474	-0.011

Interaction energy analysis for fragmet #1(A:-5:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.030 / q_NPA : 0.022

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	GLY	0	0.038	0.036	3.428	-2.323	0.422	-0.016	-1.434	-1.296	0.001
4	A	-2	SER	0	0.039	0.002	5.413	-0.566	-0.566	0.000	0.000	0.000	0.000
5	A	-1	HIS	0	-0.021	-0.017	3.109	0.409	0.832	0.062	-0.129	-0.356	0.000
6	A	0	MET	0	-0.005	0.012	2.408	-0.656	0.533	1.137	-0.595	-1.730	-0.007
7	A	1	GLY	0	0.007	0.014	5.461	0.259	0.259	0.000	0.000	0.000	0.000
8	A	2	PRO	0	0.009	-0.009	8.877	0.089	0.089	0.000	0.000	0.000	0.000
9	A	3	SER	0	0.001	-0.004	7.017	0.290	0.290	0.000	0.000	0.000	0.000
10	A	4	LEU	0	0.030	0.012	5.202	0.144	0.144	0.000	0.000	0.000	0.000
11	A	5	ASP	-1	-0.909	-0.946	9.149	-0.130	-0.130	0.000	0.000	0.000	0.000
12	A	6	PHE	0	-0.016	0.001	12.291	0.106	0.106	0.000	0.000	0.000	0.000
13	A	7	ALA	0	0.055	0.032	10.231	0.108	0.108	0.000	0.000	0.000	0.000
14	A	8	LEU	0	0.035	0.013	11.197	0.125	0.125	0.000	0.000	0.000	0.000
15	A	9	SER	0	-0.063	-0.025	13.838	0.101	0.101	0.000	0.000	0.000	0.000
16	A	10	LEU	0	-0.041	-0.031	14.918	0.055	0.055	0.000	0.000	0.000	0.000
17	A	11	LEU	0	0.018	0.012	13.945	0.033	0.033	0.000	0.000	0.000	0.000
18	A	12	ARG	1	0.953	0.977	16.573	0.167	0.167	0.000	0.000	0.000	0.000
19	A	13	ARG	1	0.833	0.909	19.536	0.212	0.212	0.000	0.000	0.000	0.000
20	A	14	ASN	0	-0.011	-0.010	19.785	0.002	0.002	0.000	0.000	0.000	0.000
21	A	15	VAL	0	-0.015	0.014	16.117	0.005	0.005	0.000	0.000	0.000	0.000
22	A	16	ARG	1	0.881	0.935	19.468	0.122	0.122	0.000	0.000	0.000	0.000
23	A	17	GLN	0	-0.012	-0.001	20.274	-0.009	-0.009	0.000	0.000	0.000	0.000
24	A	18	VAL	0	-0.014	-0.024	22.827	0.000	0.000	0.000	0.000	0.000	0.000
25	A	19	GLN	0	-0.005	0.012	25.393	0.009	0.009	0.000	0.000	0.000	0.000
26	A	20	THR	0	-0.025	-0.033	28.186	0.000	0.000	0.000	0.000	0.000	0.000
27	A	21	ASP	-1	-0.902	-0.958	30.872	-0.028	-0.028	0.000	0.000	0.000	0.000
28	A	22	GLN	0	-0.043	0.004	29.723	0.002	0.002	0.000	0.000	0.000	0.000
29	A	23	GLY	0	0.002	-0.004	27.597	0.003	0.003	0.000	0.000	0.000	0.000
30	A	24	HIS	0	-0.040	-0.026	23.641	-0.017	-0.017	0.000	0.000	0.000	0.000
31	A	25	PHE	0	0.004	0.000	22.400	-0.007	-0.007	0.000	0.000	0.000	0.000
32	A	26	THR	0	-0.037	-0.006	17.370	0.011	0.011	0.000	0.000	0.000	0.000
33	A	27	MET	0	0.005	0.020	20.587	-0.011	-0.011	0.000	0.000	0.000	0.000
34	A	28	LEU	0	-0.004	-0.002	18.418	-0.011	-0.011	0.000	0.000	0.000	0.000
35	A	29	GLY	0	0.040	0.014	21.432	0.008	0.008	0.000	0.000	0.000	0.000
36	A	30	VAL	0	-0.047	-0.031	23.110	-0.023	-0.023	0.000	0.000	0.000	0.000
37	A	31	ARG	1	0.905	0.925	24.909	0.147	0.147	0.000	0.000	0.000	0.000
38	A	32	ASP	-1	-0.864	-0.912	27.863	-0.118	-0.118	0.000	0.000	0.000	0.000
39	A	33	ARG	1	0.842	0.921	30.473	0.071	0.071	0.000	0.000	0.000	0.000
40	A	34	LEU	0	0.007	0.026	29.015	0.004	0.004	0.000	0.000	0.000	0.000
41	A	35	ALA	0	-0.003	-0.003	25.673	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	36	VAL	0	-0.005	-0.001	22.402	0.002	0.002	0.000	0.000	0.000	0.000
43	A	37	LEU	0	0.041	0.019	23.747	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	38	PRO	0	0.033	0.021	22.021	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	39	ARG	0	0.042	0.072	24.698	0.014	0.014	0.000	0.000	0.000	0.000
46	A	40	HIS	0	-0.047	-0.062	23.004	0.008	0.008	0.000	0.000	0.000	0.000
47	A	41	SER	0	-0.037	-0.040	26.175	0.013	0.013	0.000	0.000	0.000	0.000
48	A	42	GLN	0	-0.067	-0.037	28.170	0.008	0.008	0.000	0.000	0.000	0.000
49	A	43	PRO	0	-0.004	0.011	29.812	0.009	0.009	0.000	0.000	0.000	0.000
50	A	44	GLY	0	0.088	0.046	32.122	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	45	LYS	1	0.921	0.935	35.351	0.032	0.032	0.000	0.000	0.000	0.000
52	A	46	THR	0	-0.030	-0.008	36.062	0.002	0.002	0.000	0.000	0.000	0.000
53	A	47	ILE	0	-0.002	0.018	30.105	0.001	0.001	0.000	0.000	0.000	0.000
54	A	48	TRP	0	0.005	0.003	30.033	0.004	0.004	0.000	0.000	0.000	0.000
55	A	49	ILE	0	0.030	-0.007	26.639	-0.009	-0.009	0.000	0.000	0.000	0.000
56	A	50	GLU	-1	-0.829	-0.912	23.100	-0.029	-0.029	0.000	0.000	0.000	0.000
57	A	51	HIS	0	-0.042	-0.033	26.256	0.002	0.002	0.000	0.000	0.000	0.000
58	A	52	LYS	1	0.923	0.979	30.028	0.018	0.018	0.000	0.000	0.000	0.000
59	A	53	LEU	0	-0.002	0.010	31.834	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	54	VAL	0	-0.041	-0.023	32.024	0.000	0.000	0.000	0.000	0.000	0.000
61	A	55	ASN	0	-0.044	-0.041	34.697	0.002	0.002	0.000	0.000	0.000	0.000
62	A	56	VAL	0	-0.020	-0.011	33.342	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	57	LEU	0	-0.057	-0.031	35.957	0.004	0.004	0.000	0.000	0.000	0.000
64	A	58	ASP	-1	-0.881	-0.951	36.224	-0.097	-0.097	0.000	0.000	0.000	0.000
65	A	59	ALA	0	-0.023	-0.013	33.619	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	60	VAL	0	0.008	0.017	32.896	0.003	0.003	0.000	0.000	0.000	0.000
67	A	61	GLU	-1	-0.865	-0.939	31.018	-0.123	-0.123	0.000	0.000	0.000	0.000
68	A	62	LEU	0	-0.040	-0.014	26.580	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	63	VAL	0	0.026	0.005	30.008	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	64	ASP	-1	-0.773	-0.876	28.371	-0.202	-0.202	0.000	0.000	0.000	0.000
71	A	65	GLU	-1	-0.819	-0.889	29.973	-0.211	-0.211	0.000	0.000	0.000	0.000
72	A	66	GLN	0	-0.102	-0.070	30.010	0.006	0.006	0.000	0.000	0.000	0.000
73	A	67	GLY	0	0.016	0.026	33.448	0.008	0.008	0.000	0.000	0.000	0.000
74	A	68	VAL	0	-0.055	-0.023	29.269	0.007	0.007	0.000	0.000	0.000	0.000
75	A	69	ASN	0	0.011	-0.003	30.153	-0.017	-0.017	0.000	0.000	0.000	0.000
76	A	70	LEU	0	-0.020	-0.014	25.042	-0.009	-0.009	0.000	0.000	0.000	0.000
77	A	71	GLH	0	-0.058	-0.048	24.891	-0.013	-0.013	0.000	0.000	0.000	0.000
78	A	72	LEU	0	-0.021	-0.006	22.233	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	73	THR	0	0.036	0.016	26.336	0.007	0.007	0.000	0.000	0.000	0.000
80	A	74	LEU	0	-0.030	-0.010	27.816	-0.008	-0.008	0.000	0.000	0.000	0.000
81	A	75	ILE	0	-0.014	-0.002	28.692	0.011	0.011	0.000	0.000	0.000	0.000
82	A	76	THR	0	0.013	0.000	30.597	-0.011	-0.011	0.000	0.000	0.000	0.000
83	A	77	LEU	0	0.003	-0.005	28.805	0.009	0.009	0.000	0.000	0.000	0.000
84	A	78	ASP	-1	-0.792	-0.904	33.362	-0.055	-0.055	0.000	0.000	0.000	0.000
85	A	79	THR	0	0.014	-0.015	32.586	0.005	0.005	0.000	0.000	0.000	0.000
86	A	80	ASN	0	-0.043	-0.035	35.579	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	81	GLU	-1	-0.894	-0.903	30.265	-0.061	-0.061	0.000	0.000	0.000	0.000
88	A	82	LYS	1	0.877	0.929	31.062	0.096	0.096	0.000	0.000	0.000	0.000
89	A	83	PHE	0	0.029	0.031	24.440	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	84	ARG	1	0.852	0.924	18.739	0.272	0.272	0.000	0.000	0.000	0.000
91	A	85	ASP	-1	-0.724	-0.832	24.499	-0.241	-0.241	0.000	0.000	0.000	0.000
92	A	86	ILE	0	-0.055	-0.012	20.116	-0.011	-0.011	0.000	0.000	0.000	0.000
93	A	87	THR	0	0.036	-0.009	21.703	-0.033	-0.033	0.000	0.000	0.000	0.000
94	A	88	LYS	1	0.822	0.904	22.919	0.221	0.221	0.000	0.000	0.000	0.000
95	A	89	PHE	0	-0.012	-0.004	18.075	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	90	ILE	0	-0.015	0.018	18.429	-0.061	-0.061	0.000	0.000	0.000	0.000
97	A	91	PRO	0	-0.003	-0.002	18.457	0.024	0.024	0.000	0.000	0.000	0.000
98	A	92	GLU	-1	-0.760	-0.841	21.201	-0.286	-0.286	0.000	0.000	0.000	0.000
99	A	93	ASN	0	-0.040	-0.036	23.128	0.004	0.004	0.000	0.000	0.000	0.000
100	A	94	ILE	0	0.017	0.026	19.888	-0.033	-0.033	0.000	0.000	0.000	0.000
101	A	95	SER	0	0.001	0.009	17.214	0.007	0.007	0.000	0.000	0.000	0.000
102	A	96	THR	0	0.040	0.021	15.116	0.022	0.022	0.000	0.000	0.000	0.000
103	A	97	ALA	0	-0.059	-0.036	10.545	0.006	0.006	0.000	0.000	0.000	0.000
104	A	98	SER	0	0.044	-0.003	9.608	0.138	0.138	0.000	0.000	0.000	0.000
105	A	99	ASP	-1	-0.875	-0.929	3.520	-8.860	-7.307	0.059	-0.725	-0.887	-0.005
106	A	100	ALA	0	-0.033	-0.001	6.031	-0.014	-0.014	0.000	0.000	0.000	0.000
107	A	101	THR	0	-0.053	-0.034	4.435	-0.633	-0.523	-0.001	-0.010	-0.098	0.000
108	A	102	LEU	0	0.009	0.017	7.011	0.222	0.222	0.000	0.000	0.000	0.000
109	A	103	VAL	0	-0.020	-0.009	10.103	0.092	0.092	0.000	0.000	0.000	0.000
110	A	104	ILE	0	0.009	-0.009	12.225	0.005	0.005	0.000	0.000	0.000	0.000
111	A	105	ASN	0	-0.021	-0.018	14.768	0.078	0.078	0.000	0.000	0.000	0.000
112	A	106	THR	0	0.041	-0.002	17.668	-0.012	-0.012	0.000	0.000	0.000	0.000
113	A	107	GLU	-1	-0.751	-0.865	20.340	0.072	0.072	0.000	0.000	0.000	0.000
114	A	108	HIS	0	-0.064	-0.034	21.700	0.024	0.024	0.000	0.000	0.000	0.000
115	A	109	MET	0	-0.055	-0.014	15.080	0.023	0.023	0.000	0.000	0.000	0.000
116	A	110	PRO	0	0.035	0.028	17.084	-0.039	-0.039	0.000	0.000	0.000	0.000
117	A	111	SER	0	-0.050	-0.041	14.902	0.030	0.030	0.000	0.000	0.000	0.000
118	A	112	MET	0	-0.002	0.032	9.397	0.077	0.077	0.000	0.000	0.000	0.000
119	A	113	PHE	0	-0.006	-0.024	7.163	-0.182	-0.182	0.000	0.000	0.000	0.000
120	A	114	VAL	0	0.017	0.007	6.888	0.356	0.356	0.000	0.000	0.000	0.000
121	A	115	PRO	0	-0.033	-0.012	2.433	-1.099	-0.869	2.368	-0.572	-2.026	0.000
122	A	116	VAL	0	-0.020	-0.026	4.559	0.388	0.480	-0.001	-0.010	-0.081	0.000
123	A	117	GLY	0	0.006	0.024	5.366	0.210	0.210	0.000	0.000	0.000	0.000
124	A	118	ASP	-1	-0.865	-0.927	6.132	-1.177	-1.177	0.000	0.000	0.000	0.000
125	A	119	VAL	0	-0.055	-0.019	9.844	0.138	0.138	0.000	0.000	0.000	0.000
126	A	120	VAL	0	0.021	0.000	12.501	0.050	0.050	0.000	0.000	0.000	0.000
127	A	121	GLN	0	0.055	0.021	15.631	0.056	0.056	0.000	0.000	0.000	0.000
128	A	122	TYR	0	-0.001	-0.010	19.241	0.010	0.010	0.000	0.000	0.000	0.000
129	A	123	GLY	0	0.052	0.012	21.519	0.007	0.007	0.000	0.000	0.000	0.000
130	A	124	PHE	0	-0.015	0.013	25.294	0.002	0.002	0.000	0.000	0.000	0.000
131	A	125	LEU	0	-0.007	-0.013	27.229	-0.018	-0.018	0.000	0.000	0.000	0.000
132	A	126	ASN	0	-0.003	0.010	30.394	0.021	0.021	0.000	0.000	0.000	0.000
133	A	127	LEU	0	0.043	0.025	33.607	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	128	SER	0	-0.065	-0.035	35.761	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	129	GLY	0	0.047	0.023	31.472	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	130	LYS	1	0.867	0.932	29.103	0.223	0.223	0.000	0.000	0.000	0.000
137	A	131	PRO	0	0.019	-0.003	25.013	0.011	0.011	0.000	0.000	0.000	0.000
138	A	132	THR	0	-0.002	0.005	27.920	0.001	0.001	0.000	0.000	0.000	0.000
139	A	133	HIS	0	0.021	0.007	28.101	-0.017	-0.017	0.000	0.000	0.000	0.000
140	A	134	ARG	1	0.848	0.916	21.876	0.358	0.358	0.000	0.000	0.000	0.000
141	A	135	THR	0	0.001	0.018	20.994	0.002	0.002	0.000	0.000	0.000	0.000
142	A	136	MET	0	-0.036	-0.011	16.472	0.006	0.006	0.000	0.000	0.000	0.000
143	A	137	MET	0	-0.012	0.007	16.011	0.046	0.046	0.000	0.000	0.000	0.000
144	A	138	TYR	0	0.038	-0.007	10.738	-0.108	-0.108	0.000	0.000	0.000	0.000
145	A	139	ASN	0	0.000	-0.007	9.248	0.224	0.224	0.000	0.000	0.000	0.000
146	A	140	PHE	0	-0.003	-0.014	10.583	-0.069	-0.069	0.000	0.000	0.000	0.000
147	A	141	PRO	0	-0.026	-0.004	11.138	0.047	0.047	0.000	0.000	0.000	0.000
148	A	142	THR	0	0.000	0.003	13.987	0.086	0.086	0.000	0.000	0.000	0.000
149	A	143	LYS	1	0.931	0.961	15.827	-0.075	-0.075	0.000	0.000	0.000	0.000
150	A	144	ALA	0	0.029	0.019	18.087	-0.019	-0.019	0.000	0.000	0.000	0.000
151	A	145	GLY	0	0.065	0.042	19.371	0.031	0.031	0.000	0.000	0.000	0.000
152	A	146	GLN	0	-0.020	-0.014	16.395	-0.015	-0.015	0.000	0.000	0.000	0.000
153	A	147	CYM	-1	-0.831	-0.880	17.862	-0.163	-0.163	0.000	0.000	0.000	0.000
154	A	148	GLY	0	0.061	0.007	19.753	0.023	0.023	0.000	0.000	0.000	0.000
155	A	149	GLY	0	-0.023	0.004	15.570	-0.010	-0.010	0.000	0.000	0.000	0.000
156	A	150	VAL	0	-0.013	-0.015	14.800	-0.027	-0.027	0.000	0.000	0.000	0.000
157	A	151	VAL	0	0.007	0.011	11.196	-0.083	-0.083	0.000	0.000	0.000	0.000
158	A	152	THR	0	-0.027	-0.018	10.306	0.043	0.043	0.000	0.000	0.000	0.000
159	A	153	SER	0	0.032	0.004	8.978	-0.242	-0.242	0.000	0.000	0.000	0.000
160	A	154	VAL	0	0.029	0.001	9.305	0.148	0.148	0.000	0.000	0.000	0.000
161	A	155	GLY	0	0.008	0.023	11.522	0.110	0.110	0.000	0.000	0.000	0.000
162	A	156	LYS	1	0.887	0.946	13.544	0.729	0.729	0.000	0.000	0.000	0.000
163	A	157	ILE	0	-0.003	-0.007	13.584	-0.103	-0.103	0.000	0.000	0.000	0.000
164	A	158	ILE	0	-0.029	-0.025	12.792	0.048	0.048	0.000	0.000	0.000	0.000
165	A	159	GLY	0	0.040	-0.001	15.736	0.046	0.046	0.000	0.000	0.000	0.000
166	A	160	ILE	0	-0.021	0.017	16.340	-0.035	-0.035	0.000	0.000	0.000	0.000
167	A	161	HIS	0	-0.010	0.006	15.470	-0.049	-0.049	0.000	0.000	0.000	0.000
168	A	162	ILE	0	-0.004	-0.012	17.465	0.040	0.040	0.000	0.000	0.000	0.000
169	A	163	GLY	0	0.079	0.042	19.268	0.031	0.031	0.000	0.000	0.000	0.000
170	A	164	GLY	0	-0.015	-0.020	18.299	-0.048	-0.048	0.000	0.000	0.000	0.000
171	A	165	ASN	0	-0.004	0.004	18.972	0.025	0.025	0.000	0.000	0.000	0.000
172	A	166	GLY	0	0.049	0.036	18.535	0.019	0.019	0.000	0.000	0.000	0.000
173	A	167	ARG	1	0.857	0.925	16.142	0.141	0.141	0.000	0.000	0.000	0.000
174	A	168	GLN	0	0.034	0.025	14.881	-0.017	-0.017	0.000	0.000	0.000	0.000
175	A	169	GLY	0	0.021	0.006	15.033	0.069	0.069	0.000	0.000	0.000	0.000
176	A	170	PHE	0	-0.009	-0.009	15.843	-0.064	-0.064	0.000	0.000	0.000	0.000
177	A	171	CYS	0	-0.017	0.002	16.009	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	172	ALA	0	0.069	0.051	17.999	-0.007	-0.007	0.000	0.000	0.000	0.000
179	A	173	GLY	0	-0.007	-0.008	19.028	-0.027	-0.027	0.000	0.000	0.000	0.000
180	A	174	LEU	0	-0.016	-0.017	19.556	0.043	0.043	0.000	0.000	0.000	0.000
181	A	175	LYS	1	0.766	0.860	21.105	0.215	0.215	0.000	0.000	0.000	0.000
182	A	176	ARG	1	0.780	0.840	23.147	0.324	0.324	0.000	0.000	0.000	0.000
183	A	177	SER	0	-0.011	-0.029	25.751	0.010	0.010	0.000	0.000	0.000	0.000
184	A	178	TYR	0	0.010	-0.002	24.488	0.015	0.015	0.000	0.000	0.000	0.000
185	A	179	PHE	0	0.049	0.018	23.514	0.006	0.006	0.000	0.000	0.000	0.000
186	A	180	ALA	0	-0.012	0.009	28.717	0.007	0.007	0.000	0.000	0.000	0.000
187	A	181	SER	0	0.007	0.010	31.412	0.008	0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-5:PRO)