FMO DATABASE

FMODB ID: 94NM2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2002578.668891
FMO2-HF: Nuclear repulsion	1929976.865957
FMO2-HF: Total energy	-72601.802934
FMO2-MP2: Total energy	-72811.866205

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.
-8.684	-3.021	1.656	-2.226	-5.093	-0.002

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 : 0.018 / q_NPA : 0.017

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	0.023	0.022	2.920	-2.541	-0.033	0.048	-1.141	-1.415	0.005
4	A	-2	SER	0	0.062	0.015	4.923	-0.796	-0.749	-0.001	-0.007	-0.039	0.000
5	A	-1	HIS	0	-0.003	0.003	2.957	0.287	0.701	0.093	-0.167	-0.339	0.000
6	A	0	MET	0	-0.034	-0.004	2.418	-0.817	0.423	0.970	-0.555	-1.655	-0.007
7	A	1	GLY	0	-0.012	0.005	5.414	0.304	0.304	0.000	0.000	0.000	0.000
8	A	2	PRO	0	0.036	0.001	8.822	0.070	0.070	0.000	0.000	0.000	0.000
9	A	3	SER	0	0.033	0.008	7.031	0.285	0.285	0.000	0.000	0.000	0.000
10	A	4	LEU	0	0.027	0.010	4.760	0.081	0.171	-0.001	-0.010	-0.078	0.000
11	A	5	ASP	-1	-0.954	-0.953	8.710	-0.113	-0.113	0.000	0.000	0.000	0.000
12	A	6	PHE	0	0.008	-0.004	12.294	0.127	0.127	0.000	0.000	0.000	0.000
13	A	7	ALA	0	0.039	0.030	10.103	0.107	0.107	0.000	0.000	0.000	0.000
14	A	8	LEU	0	0.036	0.005	11.116	0.133	0.133	0.000	0.000	0.000	0.000
15	A	9	SER	0	-0.084	-0.032	13.553	0.100	0.100	0.000	0.000	0.000	0.000
16	A	10	LEU	0	-0.043	-0.034	15.124	0.058	0.058	0.000	0.000	0.000	0.000
17	A	11	LEU	0	0.031	0.016	13.798	0.030	0.030	0.000	0.000	0.000	0.000
18	A	12	ARG	1	0.970	0.990	16.744	0.139	0.139	0.000	0.000	0.000	0.000
19	A	13	ARG	1	0.848	0.913	19.424	0.197	0.197	0.000	0.000	0.000	0.000
20	A	14	ASN	0	-0.005	-0.023	19.993	0.000	0.000	0.000	0.000	0.000	0.000
21	A	15	VAL	0	-0.020	0.022	16.525	0.000	0.000	0.000	0.000	0.000	0.000
22	A	16	ARG	1	0.901	0.950	19.853	0.104	0.104	0.000	0.000	0.000	0.000
23	A	17	GLN	0	-0.032	-0.013	19.969	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	18	VAL	0	-0.021	-0.033	23.093	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	19	GLN	0	-0.008	0.007	25.720	0.011	0.011	0.000	0.000	0.000	0.000
26	A	20	THR	0	-0.025	-0.031	28.421	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	21	ASP	-1	-0.905	-0.953	31.144	-0.021	-0.021	0.000	0.000	0.000	0.000
28	A	22	GLN	0	-0.042	-0.010	29.675	0.001	0.001	0.000	0.000	0.000	0.000
29	A	23	GLY	0	-0.002	0.004	27.773	0.003	0.003	0.000	0.000	0.000	0.000
30	A	24	HIS	0	-0.024	-0.015	23.680	-0.016	-0.016	0.000	0.000	0.000	0.000
31	A	25	PHE	0	0.008	0.006	22.677	-0.010	-0.010	0.000	0.000	0.000	0.000
32	A	26	THR	0	-0.029	-0.010	17.531	0.014	0.014	0.000	0.000	0.000	0.000
33	A	27	MET	0	0.004	0.027	20.826	-0.020	-0.020	0.000	0.000	0.000	0.000
34	A	28	LEU	0	0.005	0.006	18.732	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	29	GLY	0	0.032	0.027	21.800	0.008	0.008	0.000	0.000	0.000	0.000
36	A	30	VAL	0	-0.043	-0.053	23.259	-0.023	-0.023	0.000	0.000	0.000	0.000
37	A	31	ARG	1	0.969	0.960	25.179	0.144	0.144	0.000	0.000	0.000	0.000
38	A	32	ASP	-1	-0.889	-0.915	28.162	-0.107	-0.107	0.000	0.000	0.000	0.000
39	A	33	ARG	1	0.866	0.935	30.513	0.067	0.067	0.000	0.000	0.000	0.000
40	A	34	LEU	0	0.018	0.025	29.137	0.003	0.003	0.000	0.000	0.000	0.000
41	A	35	ALA	0	0.009	0.007	25.985	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	36	VAL	0	-0.008	0.001	22.632	0.003	0.003	0.000	0.000	0.000	0.000
43	A	37	LEU	0	0.017	0.005	24.059	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	38	PRO	0	0.037	0.025	22.231	-0.011	-0.011	0.000	0.000	0.000	0.000
45	A	39	ARG	0	0.066	0.066	24.821	0.015	0.015	0.000	0.000	0.000	0.000
46	A	40	HIS	0	-0.062	-0.056	23.515	0.008	0.008	0.000	0.000	0.000	0.000
47	A	41	SER	0	-0.039	-0.041	26.767	0.013	0.013	0.000	0.000	0.000	0.000
48	A	42	GLN	0	-0.076	-0.039	28.776	0.007	0.007	0.000	0.000	0.000	0.000
49	A	43	PRO	0	0.009	0.016	30.350	0.008	0.008	0.000	0.000	0.000	0.000
50	A	44	GLY	0	0.079	0.044	32.646	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	45	LYS	1	0.956	0.968	36.065	0.025	0.025	0.000	0.000	0.000	0.000
52	A	46	THR	0	-0.039	-0.018	36.144	0.000	0.000	0.000	0.000	0.000	0.000
53	A	47	ILE	0	0.005	0.021	30.013	0.001	0.001	0.000	0.000	0.000	0.000
54	A	48	TRP	0	0.002	0.001	30.163	0.003	0.003	0.000	0.000	0.000	0.000
55	A	49	ILE	0	0.017	-0.008	27.049	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	50	GLU	-1	-0.823	-0.905	23.449	-0.016	-0.016	0.000	0.000	0.000	0.000
57	A	51	HIS	0	-0.035	-0.028	26.518	0.002	0.002	0.000	0.000	0.000	0.000
58	A	52	LYS	1	0.932	0.983	30.542	0.009	0.009	0.000	0.000	0.000	0.000
59	A	53	LEU	0	-0.018	-0.006	32.171	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	54	VAL	0	-0.018	-0.010	32.457	0.000	0.000	0.000	0.000	0.000	0.000
61	A	55	ASN	0	-0.037	-0.024	34.984	0.002	0.002	0.000	0.000	0.000	0.000
62	A	56	VAL	0	-0.038	-0.032	33.373	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	57	LEU	0	-0.066	-0.038	36.032	0.003	0.003	0.000	0.000	0.000	0.000
64	A	58	ASP	-1	-0.906	-0.959	36.295	-0.087	-0.087	0.000	0.000	0.000	0.000
65	A	59	ALA	0	-0.013	-0.003	34.002	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	60	VAL	0	0.022	0.016	33.264	0.003	0.003	0.000	0.000	0.000	0.000
67	A	61	GLU	-1	-0.872	-0.933	31.405	-0.116	-0.116	0.000	0.000	0.000	0.000
68	A	62	LEU	0	-0.018	-0.006	27.522	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	63	VAL	0	0.022	-0.008	30.588	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	64	ASP	-1	-0.823	-0.904	28.815	-0.191	-0.191	0.000	0.000	0.000	0.000
71	A	65	GLU	-1	-0.812	-0.897	30.612	-0.199	-0.199	0.000	0.000	0.000	0.000
72	A	66	GLN	0	-0.094	-0.056	30.180	0.004	0.004	0.000	0.000	0.000	0.000
73	A	67	GLY	0	0.004	0.012	34.007	0.008	0.008	0.000	0.000	0.000	0.000
74	A	68	VAL	0	-0.050	-0.018	30.209	0.007	0.007	0.000	0.000	0.000	0.000
75	A	69	ASN	0	0.022	0.006	30.508	-0.011	-0.011	0.000	0.000	0.000	0.000
76	A	70	LEU	0	-0.036	-0.021	25.583	-0.009	-0.009	0.000	0.000	0.000	0.000
77	A	71	GLH	0	-0.058	-0.033	25.679	-0.011	-0.011	0.000	0.000	0.000	0.000
78	A	72	LEU	0	-0.024	-0.011	22.655	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	73	THR	0	0.049	0.018	26.664	0.005	0.005	0.000	0.000	0.000	0.000
80	A	74	LEU	0	-0.048	-0.024	27.962	-0.010	-0.010	0.000	0.000	0.000	0.000
81	A	75	ILE	0	-0.015	-0.001	29.437	0.009	0.009	0.000	0.000	0.000	0.000
82	A	76	THR	0	0.044	0.009	31.125	-0.009	-0.009	0.000	0.000	0.000	0.000
83	A	77	LEU	0	-0.030	-0.022	29.157	0.008	0.008	0.000	0.000	0.000	0.000
84	A	78	ASP	-1	-0.807	-0.922	33.680	-0.050	-0.050	0.000	0.000	0.000	0.000
85	A	79	THR	0	-0.005	-0.011	32.728	0.004	0.004	0.000	0.000	0.000	0.000
86	A	80	ASN	0	-0.037	-0.022	35.597	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	81	GLU	-1	-0.907	-0.942	30.873	-0.053	-0.053	0.000	0.000	0.000	0.000
88	A	82	LYS	1	0.873	0.945	31.197	0.086	0.086	0.000	0.000	0.000	0.000
89	A	83	PHE	0	0.012	0.018	24.589	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	84	ARG	1	0.860	0.921	18.796	0.256	0.256	0.000	0.000	0.000	0.000
91	A	85	ASP	-1	-0.716	-0.855	24.937	-0.218	-0.218	0.000	0.000	0.000	0.000
92	A	86	ILE	0	-0.094	-0.027	20.396	-0.012	-0.012	0.000	0.000	0.000	0.000
93	A	87	THR	0	0.034	-0.012	21.907	-0.035	-0.035	0.000	0.000	0.000	0.000
94	A	88	LYS	1	0.864	0.937	22.908	0.207	0.207	0.000	0.000	0.000	0.000
95	A	89	PHE	0	-0.034	-0.021	18.079	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	90	ILE	0	-0.029	0.015	18.678	-0.059	-0.059	0.000	0.000	0.000	0.000
97	A	91	PRO	0	0.011	0.007	18.437	0.021	0.021	0.000	0.000	0.000	0.000
98	A	92	GLU	-1	-0.796	-0.868	21.268	-0.268	-0.268	0.000	0.000	0.000	0.000
99	A	93	ASN	0	-0.031	-0.037	23.610	0.005	0.005	0.000	0.000	0.000	0.000
100	A	94	ILE	0	0.023	0.018	20.539	-0.031	-0.031	0.000	0.000	0.000	0.000
101	A	95	SER	0	-0.012	0.001	17.317	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	96	THR	0	0.017	0.019	15.600	0.017	0.017	0.000	0.000	0.000	0.000
103	A	97	ALA	0	-0.064	-0.041	11.047	0.000	0.000	0.000	0.000	0.000	0.000
104	A	98	SER	0	0.044	0.016	10.098	0.095	0.095	0.000	0.000	0.000	0.000
105	A	99	ASP	-1	-0.846	-0.920	4.148	-6.357	-5.894	0.002	-0.101	-0.365	0.000
106	A	100	ALA	0	-0.046	-0.009	6.376	-0.059	-0.059	0.000	0.000	0.000	0.000
107	A	101	THR	0	-0.049	-0.030	4.554	-0.435	-0.344	-0.001	-0.008	-0.082	0.000
108	A	102	LEU	0	-0.002	-0.006	7.228	0.196	0.196	0.000	0.000	0.000	0.000
109	A	103	VAL	0	-0.027	-0.021	10.451	0.100	0.100	0.000	0.000	0.000	0.000
110	A	104	ILE	0	0.012	-0.005	12.608	0.006	0.006	0.000	0.000	0.000	0.000
111	A	105	ASN	0	-0.024	-0.025	15.020	0.077	0.077	0.000	0.000	0.000	0.000
112	A	106	THR	0	0.070	0.022	17.776	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	107	GLU	-1	-0.789	-0.890	20.361	0.079	0.079	0.000	0.000	0.000	0.000
114	A	108	HIS	0	-0.069	-0.042	21.893	0.026	0.026	0.000	0.000	0.000	0.000
115	A	109	MET	0	-0.067	-0.017	15.351	0.025	0.025	0.000	0.000	0.000	0.000
116	A	110	PRO	0	0.042	0.023	17.375	-0.040	-0.040	0.000	0.000	0.000	0.000
117	A	111	SER	0	-0.042	-0.030	14.563	0.027	0.027	0.000	0.000	0.000	0.000
118	A	112	MET	0	0.005	0.023	9.380	0.105	0.105	0.000	0.000	0.000	0.000
119	A	113	PHE	0	-0.019	-0.015	7.412	-0.163	-0.163	0.000	0.000	0.000	0.000
120	A	114	VAL	0	0.023	0.008	7.102	0.325	0.325	0.000	0.000	0.000	0.000
121	A	115	PRO	0	-0.030	-0.002	2.571	-1.186	-0.422	0.547	-0.236	-1.076	0.000
122	A	116	VAL	0	-0.013	-0.025	5.137	0.283	0.329	-0.001	-0.001	-0.044	0.000
123	A	117	GLY	0	-0.003	0.018	5.766	0.205	0.205	0.000	0.000	0.000	0.000
124	A	118	ASP	-1	-0.890	-0.949	6.532	-1.194	-1.194	0.000	0.000	0.000	0.000
125	A	119	VAL	0	-0.064	-0.023	10.064	0.167	0.167	0.000	0.000	0.000	0.000
126	A	120	VAL	0	0.014	-0.006	12.779	0.027	0.027	0.000	0.000	0.000	0.000
127	A	121	GLN	0	0.031	0.024	16.127	0.050	0.050	0.000	0.000	0.000	0.000
128	A	122	TYR	0	-0.005	-0.004	19.835	0.007	0.007	0.000	0.000	0.000	0.000
129	A	123	GLY	0	0.047	0.009	22.035	0.009	0.009	0.000	0.000	0.000	0.000
130	A	124	PHE	0	-0.012	0.011	25.679	0.002	0.002	0.000	0.000	0.000	0.000
131	A	125	LEU	0	-0.014	-0.019	27.577	-0.015	-0.015	0.000	0.000	0.000	0.000
132	A	126	ASN	0	-0.025	0.007	30.883	0.020	0.020	0.000	0.000	0.000	0.000
133	A	127	LEU	0	0.120	0.037	33.929	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	128	SER	0	-0.068	-0.027	35.873	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	129	GLY	0	-0.002	-0.001	31.794	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	130	LYS	1	0.864	0.939	29.131	0.218	0.218	0.000	0.000	0.000	0.000
137	A	131	PRO	0	0.035	0.001	25.236	0.011	0.011	0.000	0.000	0.000	0.000
138	A	132	THR	0	-0.012	0.021	28.193	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	133	HIS	0	0.021	0.000	28.901	-0.011	-0.011	0.000	0.000	0.000	0.000
140	A	134	ARG	1	0.901	0.929	22.975	0.314	0.314	0.000	0.000	0.000	0.000
141	A	135	THR	0	0.040	0.047	21.440	0.011	0.011	0.000	0.000	0.000	0.000
142	A	136	MET	0	-0.059	-0.043	16.990	0.010	0.010	0.000	0.000	0.000	0.000
143	A	137	MET	0	-0.015	-0.005	16.419	0.052	0.052	0.000	0.000	0.000	0.000
144	A	138	TYR	0	0.043	0.004	11.117	-0.083	-0.083	0.000	0.000	0.000	0.000
145	A	139	ASN	0	0.002	-0.005	9.821	0.202	0.202	0.000	0.000	0.000	0.000
146	A	140	PHE	0	0.004	-0.015	10.887	-0.078	-0.078	0.000	0.000	0.000	0.000
147	A	141	PRO	0	-0.030	-0.005	11.437	0.046	0.046	0.000	0.000	0.000	0.000
148	A	142	THR	0	-0.009	0.004	14.054	0.085	0.085	0.000	0.000	0.000	0.000
149	A	143	LYS	1	0.997	0.967	15.970	-0.046	-0.046	0.000	0.000	0.000	0.000
150	A	144	ALA	0	-0.060	-0.007	18.766	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	145	GLY	0	0.050	0.056	19.473	0.024	0.024	0.000	0.000	0.000	0.000
152	A	146	GLN	0	-0.011	-0.015	16.571	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	147	CYM	-1	-0.820	-0.875	18.102	-0.149	-0.149	0.000	0.000	0.000	0.000
154	A	148	GLY	0	0.048	-0.012	19.892	0.023	0.023	0.000	0.000	0.000	0.000
155	A	149	GLY	0	-0.042	-0.013	15.681	-0.019	-0.019	0.000	0.000	0.000	0.000
156	A	150	VAL	0	0.021	0.014	14.803	-0.012	-0.012	0.000	0.000	0.000	0.000
157	A	151	VAL	0	0.015	0.026	11.465	-0.074	-0.074	0.000	0.000	0.000	0.000
158	A	152	THR	0	-0.026	-0.015	10.556	0.038	0.038	0.000	0.000	0.000	0.000
159	A	153	SER	0	0.038	0.008	9.295	-0.219	-0.219	0.000	0.000	0.000	0.000
160	A	154	VAL	0	0.020	0.003	9.533	0.050	0.050	0.000	0.000	0.000	0.000
161	A	155	GLY	0	0.001	0.011	11.654	0.115	0.115	0.000	0.000	0.000	0.000
162	A	156	LYS	1	0.891	0.950	13.782	0.712	0.712	0.000	0.000	0.000	0.000
163	A	157	ILE	0	0.001	-0.013	14.033	-0.086	-0.086	0.000	0.000	0.000	0.000
164	A	158	ILE	0	-0.028	-0.028	13.151	0.035	0.035	0.000	0.000	0.000	0.000
165	A	159	GLY	0	0.033	0.003	15.976	0.038	0.038	0.000	0.000	0.000	0.000
166	A	160	ILE	0	-0.001	0.019	16.615	-0.033	-0.033	0.000	0.000	0.000	0.000
167	A	161	HIS	0	-0.005	0.015	15.748	-0.041	-0.041	0.000	0.000	0.000	0.000
168	A	162	ILE	0	-0.014	-0.016	17.768	0.035	0.035	0.000	0.000	0.000	0.000
169	A	163	GLY	0	0.084	0.044	19.702	0.030	0.030	0.000	0.000	0.000	0.000
170	A	164	GLY	0	-0.013	-0.010	18.764	-0.044	-0.044	0.000	0.000	0.000	0.000
171	A	165	ASN	0	0.014	0.016	19.331	0.020	0.020	0.000	0.000	0.000	0.000
172	A	166	GLY	0	0.035	0.025	18.703	0.020	0.020	0.000	0.000	0.000	0.000
173	A	167	ARG	1	0.871	0.932	16.709	0.133	0.133	0.000	0.000	0.000	0.000
174	A	168	GLN	0	0.024	0.017	15.520	-0.017	-0.017	0.000	0.000	0.000	0.000
175	A	169	GLY	0	0.020	0.010	15.391	0.061	0.061	0.000	0.000	0.000	0.000
176	A	170	PHE	0	-0.002	-0.018	16.288	-0.057	-0.057	0.000	0.000	0.000	0.000
177	A	171	CYS	0	-0.012	0.005	16.574	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	172	ALA	0	0.054	0.043	18.653	-0.011	-0.011	0.000	0.000	0.000	0.000
179	A	173	GLY	0	-0.011	-0.011	19.459	-0.023	-0.023	0.000	0.000	0.000	0.000
180	A	174	LEU	0	0.001	0.000	19.729	0.038	0.038	0.000	0.000	0.000	0.000
181	A	175	LYS	1	0.766	0.857	21.346	0.206	0.206	0.000	0.000	0.000	0.000
182	A	176	ARG	1	0.809	0.881	23.163	0.316	0.316	0.000	0.000	0.000	0.000
183	A	177	SER	0	0.003	-0.010	25.669	0.011	0.011	0.000	0.000	0.000	0.000
184	A	178	TYR	0	0.007	-0.003	24.834	0.015	0.015	0.000	0.000	0.000	0.000
185	A	179	PHE	0	0.037	0.021	23.846	0.007	0.007	0.000	0.000	0.000	0.000
186	A	180	ALA	0	0.001	0.015	29.140	0.004	0.004	0.000	0.000	0.000	0.000
187	A	181	SER	0	-0.007	0.006	31.943	0.006	0.006	0.000	0.000	0.000	0.000

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