FMO DATABASE

FMODB ID: YVMK2

Calculation Name: 2QS9-A-Xray372

Preferred Name: Putative hydrolase RBBP9

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 2QS9

Chain ID: A

ChEMBL ID: CHEMBL1075121

UniProt ID: O75884

Base Structure: X-ray

Registration Date: 2023-09-23

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	192
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2279498.621104
FMO2-HF: Nuclear repulsion	2202723.354878
FMO2-HF: Total energy	-76775.266226
FMO2-MP2: Total energy	-76999.679619

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:3:SER)

Summations of interaction energy for fragment #1(A:3:SER)

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.
-20.052	-15.363	1.954	-2.717	-3.926	0.017

Interaction energy analysis for fragmet #1(A:3:SER)

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 : -0.003

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	5	SER	0	-0.043	-0.027	3.827	0.524	1.675	-0.012	-0.427	-0.713	0.001
4	A	6	LYS	1	0.874	0.936	5.858	0.097	0.097	0.000	0.000	0.000	0.000
5	A	7	ALA	0	0.006	0.019	8.958	-0.362	-0.362	0.000	0.000	0.000	0.000
6	A	8	VAL	0	0.001	-0.010	11.583	0.173	0.173	0.000	0.000	0.000	0.000
7	A	9	ILE	0	-0.018	-0.013	14.568	-0.066	-0.066	0.000	0.000	0.000	0.000
8	A	10	VAL	0	-0.011	0.007	17.398	0.053	0.053	0.000	0.000	0.000	0.000
9	A	11	PRO	0	0.009	-0.009	19.915	-0.029	-0.029	0.000	0.000	0.000	0.000
10	A	12	GLY	0	0.046	0.028	23.296	-0.004	-0.004	0.000	0.000	0.000	0.000
11	A	13	ASN	0	-0.035	-0.013	26.030	0.012	0.012	0.000	0.000	0.000	0.000
12	A	14	GLY	0	0.035	-0.001	28.823	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	15	GLY	0	-0.057	-0.039	30.430	0.001	0.001	0.000	0.000	0.000	0.000
14	A	16	GLY	0	-0.017	0.008	31.326	0.008	0.008	0.000	0.000	0.000	0.000
15	A	17	ASP	-1	-0.815	-0.896	28.491	-0.055	-0.055	0.000	0.000	0.000	0.000
16	A	18	VAL	0	0.051	0.002	22.905	-0.009	-0.009	0.000	0.000	0.000	0.000
17	A	19	THR	0	-0.108	-0.072	24.292	-0.014	-0.014	0.000	0.000	0.000	0.000
18	A	20	THR	0	-0.087	-0.052	25.939	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	21	HIS	0	0.032	0.039	28.112	0.009	0.009	0.000	0.000	0.000	0.000
20	A	22	GLY	0	-0.004	0.004	27.021	-0.012	-0.012	0.000	0.000	0.000	0.000
21	A	23	TRP	0	0.034	0.006	19.732	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	24	TYR	0	-0.037	-0.040	21.763	-0.010	-0.010	0.000	0.000	0.000	0.000
23	A	25	GLY	0	0.066	0.029	21.434	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	26	TRP	0	0.020	0.015	21.199	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	27	VAL	0	0.027	0.009	17.608	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	28	LYS	1	0.857	0.928	17.847	0.032	0.032	0.000	0.000	0.000	0.000
27	A	29	LYS	1	0.959	0.971	17.849	0.088	0.088	0.000	0.000	0.000	0.000
28	A	30	GLU	-1	-0.858	-0.917	18.557	-0.189	-0.189	0.000	0.000	0.000	0.000
29	A	31	LEU	0	-0.033	-0.036	13.292	-0.029	-0.029	0.000	0.000	0.000	0.000
30	A	32	GLU	-1	-0.896	-0.945	13.898	-0.036	-0.036	0.000	0.000	0.000	0.000
31	A	33	LYS	1	0.816	0.912	15.907	0.189	0.189	0.000	0.000	0.000	0.000
32	A	34	ILE	0	-0.096	-0.036	10.519	0.001	0.001	0.000	0.000	0.000	0.000
33	A	35	PRO	0	0.005	-0.014	12.368	0.046	0.046	0.000	0.000	0.000	0.000
34	A	36	GLY	0	-0.003	0.002	9.877	-0.026	-0.026	0.000	0.000	0.000	0.000
35	A	37	PHE	0	-0.020	0.008	7.413	0.102	0.102	0.000	0.000	0.000	0.000
36	A	38	GLN	0	0.038	0.014	10.032	0.035	0.035	0.000	0.000	0.000	0.000
37	A	39	CYS	0	0.017	0.016	11.801	-0.173	-0.173	0.000	0.000	0.000	0.000
38	A	40	LEU	0	-0.059	-0.013	14.483	0.074	0.074	0.000	0.000	0.000	0.000
39	A	41	ALA	0	0.047	0.012	16.823	-0.060	-0.060	0.000	0.000	0.000	0.000
40	A	42	LYS	1	0.883	0.942	19.680	-0.031	-0.031	0.000	0.000	0.000	0.000
41	A	43	ASN	0	0.026	0.023	22.899	-0.032	-0.032	0.000	0.000	0.000	0.000
42	A	44	MET	0	0.022	0.024	21.688	0.012	0.012	0.000	0.000	0.000	0.000
43	A	45	PRO	0	0.011	0.006	25.061	0.005	0.005	0.000	0.000	0.000	0.000
44	A	46	ASP	-1	-0.800	-0.908	27.945	-0.079	-0.079	0.000	0.000	0.000	0.000
45	A	47	PRO	0	-0.001	-0.001	28.851	-0.010	-0.010	0.000	0.000	0.000	0.000
46	A	48	ILE	0	0.008	0.015	29.919	-0.010	-0.010	0.000	0.000	0.000	0.000
47	A	49	THR	0	0.005	0.005	32.233	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	50	ALA	0	-0.004	0.004	26.778	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	51	ARG	1	0.935	0.964	27.447	0.051	0.051	0.000	0.000	0.000	0.000
50	A	52	GLU	-1	-0.730	-0.822	24.205	-0.146	-0.146	0.000	0.000	0.000	0.000
51	A	53	SER	0	-0.057	-0.047	24.911	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	54	ILE	0	-0.040	-0.014	26.767	0.015	0.015	0.000	0.000	0.000	0.000
53	A	55	TRP	0	-0.007	-0.025	22.833	0.001	0.001	0.000	0.000	0.000	0.000
54	A	56	LEU	0	0.022	0.007	20.042	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	57	PRO	0	0.017	0.009	19.983	0.004	0.004	0.000	0.000	0.000	0.000
56	A	58	PHE	0	0.031	0.025	21.029	0.024	0.024	0.000	0.000	0.000	0.000
57	A	59	MET	0	-0.014	-0.025	16.623	0.016	0.016	0.000	0.000	0.000	0.000
58	A	60	GLU	-1	-0.885	-0.927	16.357	0.011	0.011	0.000	0.000	0.000	0.000
59	A	61	THR	0	-0.039	-0.060	16.754	0.040	0.040	0.000	0.000	0.000	0.000
60	A	62	GLU	-1	-0.902	-0.907	19.349	0.132	0.132	0.000	0.000	0.000	0.000
61	A	63	LEU	0	-0.088	-0.050	16.445	0.011	0.011	0.000	0.000	0.000	0.000
62	A	64	HIS	0	0.007	0.007	13.964	0.003	0.003	0.000	0.000	0.000	0.000
63	A	65	CYS	0	-0.039	0.005	12.049	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	66	ASP	-1	-0.770	-0.879	8.364	0.363	0.363	0.000	0.000	0.000	0.000
65	A	67	GLU	-1	-0.923	-0.979	5.627	0.229	0.229	0.000	0.000	0.000	0.000
66	A	68	LYS	1	0.824	0.913	2.634	-18.833	-16.585	1.898	-1.785	-2.361	0.019
67	A	69	THR	0	-0.001	-0.006	5.091	-0.244	-0.212	-0.001	-0.007	-0.023	0.000
68	A	70	ILE	0	-0.015	-0.005	7.047	-0.261	-0.261	0.000	0.000	0.000	0.000
69	A	71	ILE	0	0.022	0.001	9.477	0.216	0.216	0.000	0.000	0.000	0.000
70	A	72	ILE	0	-0.022	-0.005	12.911	-0.053	-0.053	0.000	0.000	0.000	0.000
71	A	73	GLY	0	0.025	0.017	15.821	0.065	0.065	0.000	0.000	0.000	0.000
72	A	74	HIS	0	-0.014	0.002	18.804	-0.013	-0.013	0.000	0.000	0.000	0.000
73	A	75	SER	0	0.075	0.026	22.322	0.027	0.027	0.000	0.000	0.000	0.000
74	A	76	SER	0	0.051	0.027	24.087	-0.010	-0.010	0.000	0.000	0.000	0.000
75	A	77	GLY	0	0.071	0.022	21.644	0.000	0.000	0.000	0.000	0.000	0.000
76	A	78	ALA	0	-0.075	-0.035	19.697	-0.039	-0.039	0.000	0.000	0.000	0.000
77	A	79	ILE	0	0.015	0.033	20.249	-0.030	-0.030	0.000	0.000	0.000	0.000
78	A	80	ALA	0	-0.054	-0.039	20.882	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	81	ALA	0	-0.025	-0.014	16.047	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	82	MET	0	-0.023	-0.002	16.879	-0.045	-0.045	0.000	0.000	0.000	0.000
81	A	83	ARG	1	0.796	0.877	18.845	0.197	0.197	0.000	0.000	0.000	0.000
82	A	84	TYR	0	-0.034	-0.020	13.470	0.022	0.022	0.000	0.000	0.000	0.000
83	A	85	ALA	0	0.025	0.008	14.733	0.014	0.014	0.000	0.000	0.000	0.000
84	A	86	GLU	-1	-0.815	-0.885	15.682	-0.243	-0.243	0.000	0.000	0.000	0.000
85	A	87	THR	0	-0.080	-0.051	17.928	0.011	0.011	0.000	0.000	0.000	0.000
86	A	88	HIS	1	0.839	0.933	13.529	0.208	0.208	0.000	0.000	0.000	0.000
87	A	89	ARG	1	0.915	0.970	8.111	0.788	0.788	0.000	0.000	0.000	0.000
88	A	90	VAL	0	0.000	0.001	8.695	0.115	0.115	0.000	0.000	0.000	0.000
89	A	91	TYR	0	-0.022	-0.021	3.159	-1.653	-0.640	0.063	-0.422	-0.654	-0.003
90	A	92	ALA	0	0.002	-0.034	6.091	0.010	0.010	0.000	0.000	0.000	0.000
91	A	93	ILE	0	0.027	0.023	9.171	0.131	0.131	0.000	0.000	0.000	0.000
92	A	94	VAL	0	-0.043	-0.030	12.782	-0.011	-0.011	0.000	0.000	0.000	0.000
93	A	95	LEU	0	-0.017	-0.013	15.240	0.061	0.061	0.000	0.000	0.000	0.000
94	A	96	VAL	0	0.006	0.007	18.691	0.000	0.000	0.000	0.000	0.000	0.000
95	A	97	SER	0	0.015	0.014	21.702	0.017	0.017	0.000	0.000	0.000	0.000
96	A	98	ALA	0	-0.005	0.002	21.982	0.011	0.011	0.000	0.000	0.000	0.000
97	A	99	TYR	0	-0.067	-0.074	24.090	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	100	THR	0	-0.054	-0.062	25.778	-0.010	-0.010	0.000	0.000	0.000	0.000
99	A	101	SER	0	0.008	-0.012	27.995	0.009	0.009	0.000	0.000	0.000	0.000
100	A	102	ASP	-1	-0.850	-0.932	31.020	-0.122	-0.122	0.000	0.000	0.000	0.000
101	A	103	LEU	0	-0.005	-0.015	31.509	0.006	0.006	0.000	0.000	0.000	0.000
102	A	104	GLY	0	-0.042	-0.013	34.920	0.006	0.006	0.000	0.000	0.000	0.000
103	A	105	ASP	-1	-0.862	-0.930	35.455	-0.095	-0.095	0.000	0.000	0.000	0.000
104	A	106	GLU	-1	-0.801	-0.901	36.282	-0.077	-0.077	0.000	0.000	0.000	0.000
105	A	107	ASN	0	-0.030	-0.028	33.286	0.009	0.009	0.000	0.000	0.000	0.000
106	A	108	GLU	-1	-0.834	-0.887	30.469	-0.152	-0.152	0.000	0.000	0.000	0.000
107	A	109	ARG	1	0.816	0.904	32.038	0.076	0.076	0.000	0.000	0.000	0.000
108	A	110	ALA	0	-0.085	-0.041	33.704	0.001	0.001	0.000	0.000	0.000	0.000
109	A	111	SER	0	-0.001	-0.004	29.013	0.002	0.002	0.000	0.000	0.000	0.000
110	A	112	GLY	0	-0.029	-0.023	29.545	0.001	0.001	0.000	0.000	0.000	0.000
111	A	113	TYR	0	0.008	-0.001	23.872	-0.010	-0.010	0.000	0.000	0.000	0.000
112	A	114	PHE	0	0.025	0.005	27.362	-0.013	-0.013	0.000	0.000	0.000	0.000
113	A	115	THR	0	-0.042	-0.006	29.970	0.001	0.001	0.000	0.000	0.000	0.000
114	A	116	ARG	1	0.789	0.870	24.954	0.157	0.157	0.000	0.000	0.000	0.000
115	A	117	PRO	0	0.022	0.012	29.034	-0.010	-0.010	0.000	0.000	0.000	0.000
116	A	118	TRP	0	0.021	0.014	22.168	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	119	GLN	0	-0.040	-0.027	22.123	0.012	0.012	0.000	0.000	0.000	0.000
118	A	120	TRP	0	0.051	-0.003	21.129	-0.029	-0.029	0.000	0.000	0.000	0.000
119	A	121	GLU	-1	-0.819	-0.915	19.760	-0.379	-0.379	0.000	0.000	0.000	0.000
120	A	122	LYS	1	0.861	0.937	18.624	0.157	0.157	0.000	0.000	0.000	0.000
121	A	123	ILE	0	0.011	0.018	16.244	-0.038	-0.038	0.000	0.000	0.000	0.000
122	A	124	LYS	1	0.855	0.940	14.921	0.331	0.331	0.000	0.000	0.000	0.000
123	A	125	ALA	0	-0.037	-0.007	14.454	-0.081	-0.081	0.000	0.000	0.000	0.000
124	A	126	ASN	0	-0.077	-0.052	12.572	-0.066	-0.066	0.000	0.000	0.000	0.000
125	A	127	CYS	0	-0.032	0.018	10.192	-0.151	-0.151	0.000	0.000	0.000	0.000
126	A	128	PRO	0	-0.045	0.007	7.089	0.095	0.095	0.000	0.000	0.000	0.000
127	A	129	TYR	0	-0.010	-0.027	6.387	0.043	0.043	0.000	0.000	0.000	0.000
128	A	130	ILE	0	0.032	0.015	10.890	-0.010	-0.010	0.000	0.000	0.000	0.000
129	A	131	VAL	0	-0.052	-0.022	13.416	0.057	0.057	0.000	0.000	0.000	0.000
130	A	132	GLN	0	0.035	0.018	15.980	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	133	PHE	0	-0.023	-0.016	17.512	0.003	0.003	0.000	0.000	0.000	0.000
132	A	134	GLY	0	0.060	0.025	22.024	0.008	0.008	0.000	0.000	0.000	0.000
133	A	135	SER	0	-0.023	-0.025	25.689	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	136	THR	0	-0.027	-0.040	29.090	0.004	0.004	0.000	0.000	0.000	0.000
135	A	137	ASP	-1	-0.839	-0.887	32.305	-0.168	-0.168	0.000	0.000	0.000	0.000
136	A	138	ASP	-1	-0.778	-0.875	29.624	-0.189	-0.189	0.000	0.000	0.000	0.000
137	A	139	PRO	0	-0.043	-0.020	32.661	0.004	0.004	0.000	0.000	0.000	0.000
138	A	140	PHE	0	-0.014	-0.003	31.900	0.009	0.009	0.000	0.000	0.000	0.000
139	A	141	LEU	0	-0.032	-0.005	27.997	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	142	PRO	0	0.035	0.043	32.205	0.000	0.000	0.000	0.000	0.000	0.000
141	A	143	TRP	0	0.051	-0.011	26.889	-0.008	-0.008	0.000	0.000	0.000	0.000
142	A	144	LYS	1	0.928	0.950	30.369	0.156	0.156	0.000	0.000	0.000	0.000
143	A	145	GLU	-1	-0.692	-0.805	29.228	-0.186	-0.186	0.000	0.000	0.000	0.000
144	A	146	GLN	0	0.030	0.023	26.431	-0.040	-0.040	0.000	0.000	0.000	0.000
145	A	147	GLN	0	-0.090	-0.052	25.701	-0.020	-0.020	0.000	0.000	0.000	0.000
146	A	148	GLU	-1	-0.853	-0.909	26.642	-0.226	-0.226	0.000	0.000	0.000	0.000
147	A	149	VAL	0	0.012	0.006	21.534	-0.016	-0.016	0.000	0.000	0.000	0.000
148	A	150	ALA	0	-0.039	-0.018	22.145	-0.032	-0.032	0.000	0.000	0.000	0.000
149	A	151	ASP	-1	-0.877	-0.938	22.531	-0.300	-0.300	0.000	0.000	0.000	0.000
150	A	152	ARG	1	0.861	0.931	23.776	0.243	0.243	0.000	0.000	0.000	0.000
151	A	153	LEU	0	-0.019	-0.026	18.031	-0.008	-0.008	0.000	0.000	0.000	0.000
152	A	154	GLU	-1	-0.754	-0.851	18.332	-0.486	-0.486	0.000	0.000	0.000	0.000
153	A	155	THR	0	-0.037	-0.010	17.613	-0.052	-0.052	0.000	0.000	0.000	0.000
154	A	156	LYS	1	0.860	0.944	12.894	0.994	0.994	0.000	0.000	0.000	0.000
155	A	157	LEU	0	-0.003	-0.017	18.496	-0.014	-0.014	0.000	0.000	0.000	0.000
156	A	158	HIS	1	0.818	0.928	17.483	0.522	0.522	0.000	0.000	0.000	0.000
157	A	159	LYS	1	0.975	0.985	22.441	0.241	0.241	0.000	0.000	0.000	0.000
158	A	160	PHE	0	0.024	0.002	23.487	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	161	THR	0	0.011	-0.022	28.451	0.001	0.001	0.000	0.000	0.000	0.000
160	A	162	ASP	-1	-0.929	-0.946	31.331	-0.177	-0.177	0.000	0.000	0.000	0.000
161	A	163	CYS	0	-0.021	0.002	27.993	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	164	GLY	0	0.028	0.019	29.818	0.000	0.000	0.000	0.000	0.000	0.000
163	A	165	HIS	0	-0.067	-0.044	28.714	-0.012	-0.012	0.000	0.000	0.000	0.000
164	A	166	PHE	0	-0.030	-0.022	24.716	-0.012	-0.012	0.000	0.000	0.000	0.000
165	A	167	GLN	0	0.002	-0.007	26.840	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	168	ASN	0	0.021	0.018	28.402	0.025	0.025	0.000	0.000	0.000	0.000
167	A	169	THR	0	0.068	0.002	27.735	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	170	GLU	-1	-0.999	-0.981	24.976	-0.153	-0.153	0.000	0.000	0.000	0.000
169	A	171	PHE	0	0.016	-0.009	21.550	-0.010	-0.010	0.000	0.000	0.000	0.000
170	A	172	HIS	0	0.076	0.030	20.592	-0.034	-0.034	0.000	0.000	0.000	0.000
171	A	173	GLU	-1	-0.881	-0.950	19.637	-0.334	-0.334	0.000	0.000	0.000	0.000
172	A	174	LEU	0	0.000	0.018	16.156	-0.068	-0.068	0.000	0.000	0.000	0.000
173	A	175	ILE	0	0.025	0.009	15.744	-0.095	-0.095	0.000	0.000	0.000	0.000
174	A	176	THR	0	-0.055	-0.027	14.696	-0.071	-0.071	0.000	0.000	0.000	0.000
175	A	177	VAL	0	0.004	0.007	13.439	-0.078	-0.078	0.000	0.000	0.000	0.000
176	A	178	VAL	0	0.053	0.048	10.412	-0.172	-0.172	0.000	0.000	0.000	0.000
177	A	179	LYS	1	0.974	0.979	9.823	0.190	0.190	0.000	0.000	0.000	0.000
178	A	180	SER	0	-0.145	-0.079	10.213	-0.093	-0.093	0.000	0.000	0.000	0.000
179	A	181	LEU	0	0.070	0.024	7.793	-0.114	-0.114	0.000	0.000	0.000	0.000
180	A	182	LEU	0	-0.022	0.001	5.576	-0.656	-0.656	0.000	0.000	0.000	0.000
181	A	183	LYS	1	0.850	0.935	5.804	0.737	0.737	0.000	0.000	0.000	0.000
182	A	184	VAL	0	-0.041	-0.005	3.708	-0.287	-0.042	0.006	-0.076	-0.175	0.000
183	A	185	PRO	0	-0.044	-0.003	6.476	0.313	0.313	0.000	0.000	0.000	0.000
184	A	186	ALA	0	0.033	0.014	9.957	-0.163	-0.163	0.000	0.000	0.000	0.000
185	A	187	LEU	0	0.006	0.007	9.779	0.016	0.016	0.000	0.000	0.000	0.000
186	A	188	GLU	-1	-0.839	-0.929	12.998	-0.791	-0.791	0.000	0.000	0.000	0.000
187	A	189	HIS	0	-0.060	-0.027	16.533	-0.030	-0.030	0.000	0.000	0.000	0.000
188	A	190	HIS	0	0.026	0.026	16.044	0.057	0.057	0.000	0.000	0.000	0.000
189	A	191	HIS	1	0.761	0.843	19.418	0.390	0.390	0.000	0.000	0.000	0.000
190	A	192	HIS	0	0.046	0.039	15.389	0.045	0.045	0.000	0.000	0.000	0.000
191	A	193	HIS	0	-0.085	-0.049	20.784	0.033	0.033	0.000	0.000	0.000	0.000
192	A	194	HIS	0	0.029	0.016	22.934	-0.011	-0.011	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:SER)