FMO DATABASE

FMODB ID: VQ611

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2280898.538443
FMO2-HF: Nuclear repulsion	2204122.702147
FMO2-HF: Total energy	-76775.836297
FMO2-MP2: Total energy	-77000.266338

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.
-15.637	-12.633	3.89	-2.762	-4.132	0.025

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 : 0.008 / q_NPA : -0.002

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	-0.050	-0.031	3.827	-1.412	-0.151	-0.015	-0.494	-0.752	0.002
4	A	6	LYS	1	0.848	0.929	5.920	-0.955	-0.955	0.000	0.000	0.000	0.000
5	A	7	ALA	0	0.000	0.010	8.958	0.109	0.109	0.000	0.000	0.000	0.000
6	A	8	VAL	0	0.003	-0.006	11.583	-0.031	-0.031	0.000	0.000	0.000	0.000
7	A	9	ILE	0	-0.017	-0.017	14.625	0.015	0.015	0.000	0.000	0.000	0.000
8	A	10	VAL	0	-0.005	0.005	17.884	-0.005	-0.005	0.000	0.000	0.000	0.000
9	A	11	PRO	0	0.012	-0.007	20.340	-0.001	-0.001	0.000	0.000	0.000	0.000
10	A	12	GLY	0	0.038	0.026	23.610	0.014	0.014	0.000	0.000	0.000	0.000
11	A	13	ASN	0	-0.043	-0.027	26.465	-0.006	-0.006	0.000	0.000	0.000	0.000
12	A	14	GLY	0	0.016	-0.006	29.387	-0.009	-0.009	0.000	0.000	0.000	0.000
13	A	15	GLY	0	-0.051	-0.037	30.740	0.005	0.005	0.000	0.000	0.000	0.000
14	A	16	GLY	0	-0.026	0.004	31.351	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	17	ASP	-1	-0.788	-0.857	28.505	0.085	0.085	0.000	0.000	0.000	0.000
16	A	18	VAL	0	0.045	0.000	23.034	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	19	THR	0	-0.110	-0.080	24.350	-0.009	-0.009	0.000	0.000	0.000	0.000
18	A	20	THR	0	-0.088	-0.057	25.929	-0.012	-0.012	0.000	0.000	0.000	0.000
19	A	21	HIS	0	0.015	0.036	28.102	-0.010	-0.010	0.000	0.000	0.000	0.000
20	A	22	GLY	0	0.004	0.008	27.019	0.006	0.006	0.000	0.000	0.000	0.000
21	A	23	TRP	0	0.034	0.001	19.651	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	24	TYR	0	-0.033	-0.040	21.765	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	25	GLY	0	0.069	0.033	21.440	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	26	TRP	0	-0.032	-0.014	21.145	-0.011	-0.011	0.000	0.000	0.000	0.000
25	A	27	VAL	0	0.025	0.005	17.638	-0.019	-0.019	0.000	0.000	0.000	0.000
26	A	28	LYS	1	0.833	0.901	17.790	-0.076	-0.076	0.000	0.000	0.000	0.000
27	A	29	LYS	1	0.965	0.975	17.803	-0.023	-0.023	0.000	0.000	0.000	0.000
28	A	30	GLU	-1	-0.829	-0.896	18.607	-0.126	-0.126	0.000	0.000	0.000	0.000
29	A	31	LEU	0	-0.034	-0.037	13.147	-0.044	-0.044	0.000	0.000	0.000	0.000
30	A	32	GLU	-1	-0.861	-0.919	13.830	-0.039	-0.039	0.000	0.000	0.000	0.000
31	A	33	LYS	1	0.792	0.895	15.862	0.093	0.093	0.000	0.000	0.000	0.000
32	A	34	ILE	0	-0.104	-0.043	10.471	-0.036	-0.036	0.000	0.000	0.000	0.000
33	A	35	PRO	0	0.014	-0.008	12.268	0.012	0.012	0.000	0.000	0.000	0.000
34	A	36	GLY	0	-0.007	0.002	9.866	-0.122	-0.122	0.000	0.000	0.000	0.000
35	A	37	PHE	0	-0.012	0.016	7.162	0.003	0.003	0.000	0.000	0.000	0.000
36	A	38	GLN	0	-0.001	-0.007	10.010	0.107	0.107	0.000	0.000	0.000	0.000
37	A	39	CYS	0	0.019	0.015	11.794	0.017	0.017	0.000	0.000	0.000	0.000
38	A	40	LEU	0	-0.039	0.006	14.481	-0.025	-0.025	0.000	0.000	0.000	0.000
39	A	41	ALA	0	0.046	0.010	16.838	0.014	0.014	0.000	0.000	0.000	0.000
40	A	42	LYS	1	0.868	0.926	20.016	-0.239	-0.239	0.000	0.000	0.000	0.000
41	A	43	ASN	0	0.012	-0.004	22.899	0.009	0.009	0.000	0.000	0.000	0.000
42	A	44	MET	0	0.016	0.029	22.264	0.011	0.011	0.000	0.000	0.000	0.000
43	A	45	PRO	0	0.019	0.010	25.417	-0.016	-0.016	0.000	0.000	0.000	0.000
44	A	46	ASP	-1	-0.793	-0.902	28.542	0.140	0.140	0.000	0.000	0.000	0.000
45	A	47	PRO	0	0.011	0.003	29.387	0.004	0.004	0.000	0.000	0.000	0.000
46	A	48	ILE	0	0.000	0.012	30.438	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	49	THR	0	0.005	0.006	33.073	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	50	ALA	0	-0.003	0.008	27.624	0.005	0.005	0.000	0.000	0.000	0.000
49	A	51	ARG	1	0.915	0.957	28.298	-0.115	-0.115	0.000	0.000	0.000	0.000
50	A	52	GLU	-1	-0.724	-0.818	24.995	0.255	0.255	0.000	0.000	0.000	0.000
51	A	53	SER	0	-0.053	-0.045	25.581	0.017	0.017	0.000	0.000	0.000	0.000
52	A	54	ILE	0	-0.050	-0.022	27.296	0.001	0.001	0.000	0.000	0.000	0.000
53	A	55	TRP	0	-0.002	-0.020	23.583	0.017	0.017	0.000	0.000	0.000	0.000
54	A	56	LEU	0	0.027	0.012	20.725	0.023	0.023	0.000	0.000	0.000	0.000
55	A	57	PRO	0	0.022	0.011	20.449	0.032	0.032	0.000	0.000	0.000	0.000
56	A	58	PHE	0	0.030	0.022	21.273	0.014	0.014	0.000	0.000	0.000	0.000
57	A	59	MET	0	-0.005	-0.020	17.419	0.001	0.001	0.000	0.000	0.000	0.000
58	A	60	GLU	-1	-0.876	-0.905	16.623	0.481	0.481	0.000	0.000	0.000	0.000
59	A	61	THR	0	-0.022	-0.034	16.805	0.038	0.038	0.000	0.000	0.000	0.000
60	A	62	GLU	-1	-0.910	-0.926	19.298	0.231	0.231	0.000	0.000	0.000	0.000
61	A	63	LEU	0	-0.079	-0.039	16.825	-0.025	-0.025	0.000	0.000	0.000	0.000
62	A	64	HIS	0	0.000	0.011	13.765	0.071	0.071	0.000	0.000	0.000	0.000
63	A	65	CYS	0	-0.053	-0.005	12.454	0.103	0.103	0.000	0.000	0.000	0.000
64	A	66	ASP	-1	-0.749	-0.850	8.460	1.378	1.378	0.000	0.000	0.000	0.000
65	A	67	GLU	-1	-0.905	-0.971	5.582	1.944	1.944	0.000	0.000	0.000	0.000
66	A	68	LYS	1	0.824	0.916	2.174	-13.739	-13.073	3.860	-1.892	-2.635	0.024
67	A	69	THR	0	0.001	-0.026	5.355	-0.957	-0.931	-0.001	-0.008	-0.017	0.000
68	A	70	ILE	0	-0.019	-0.003	6.932	0.161	0.161	0.000	0.000	0.000	0.000
69	A	71	ILE	0	0.021	0.000	9.788	-0.126	-0.126	0.000	0.000	0.000	0.000
70	A	72	ILE	0	-0.023	-0.007	13.490	-0.013	-0.013	0.000	0.000	0.000	0.000
71	A	73	GLY	0	0.031	0.022	15.986	-0.012	-0.012	0.000	0.000	0.000	0.000
72	A	74	HIS	0	-0.028	-0.006	19.265	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	75	SER	0	0.076	0.032	22.598	0.002	0.002	0.000	0.000	0.000	0.000
74	A	76	SER	0	0.082	0.044	24.788	0.014	0.014	0.000	0.000	0.000	0.000
75	A	77	GLY	0	0.030	0.014	22.272	0.018	0.018	0.000	0.000	0.000	0.000
76	A	78	ALA	0	-0.081	-0.041	20.426	0.039	0.039	0.000	0.000	0.000	0.000
77	A	79	ILE	0	-0.025	-0.007	21.214	0.035	0.035	0.000	0.000	0.000	0.000
78	A	80	ALA	0	0.046	0.021	21.849	0.018	0.018	0.000	0.000	0.000	0.000
79	A	81	ALA	0	-0.016	-0.008	17.001	0.034	0.034	0.000	0.000	0.000	0.000
80	A	82	MET	0	-0.031	0.000	17.869	0.058	0.058	0.000	0.000	0.000	0.000
81	A	83	ARG	1	0.778	0.862	19.840	-0.214	-0.214	0.000	0.000	0.000	0.000
82	A	84	TYR	0	-0.042	-0.034	13.999	-0.011	-0.011	0.000	0.000	0.000	0.000
83	A	85	ALA	0	0.027	0.008	15.739	0.040	0.040	0.000	0.000	0.000	0.000
84	A	86	GLU	-1	-0.812	-0.876	16.677	0.302	0.302	0.000	0.000	0.000	0.000
85	A	87	THR	0	-0.081	-0.053	18.634	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	88	HIS	1	0.818	0.913	14.166	-0.526	-0.526	0.000	0.000	0.000	0.000
87	A	89	ARG	1	0.916	0.966	9.406	-1.215	-1.215	0.000	0.000	0.000	0.000
88	A	90	VAL	0	-0.010	-0.008	9.504	0.030	0.030	0.000	0.000	0.000	0.000
89	A	91	TYR	0	-0.007	-0.013	3.759	-0.972	-0.209	0.037	-0.275	-0.525	0.000
90	A	92	ALA	0	0.000	-0.029	7.097	-0.243	-0.243	0.000	0.000	0.000	0.000
91	A	93	ILE	0	0.026	0.018	9.956	-0.058	-0.058	0.000	0.000	0.000	0.000
92	A	94	VAL	0	-0.050	-0.031	12.879	-0.049	-0.049	0.000	0.000	0.000	0.000
93	A	95	LEU	0	-0.020	-0.014	15.397	-0.013	-0.013	0.000	0.000	0.000	0.000
94	A	96	VAL	0	0.013	0.009	19.038	-0.026	-0.026	0.000	0.000	0.000	0.000
95	A	97	SER	0	0.006	-0.001	21.777	0.002	0.002	0.000	0.000	0.000	0.000
96	A	98	ALA	0	-0.011	0.001	22.566	0.006	0.006	0.000	0.000	0.000	0.000
97	A	99	TYR	0	-0.077	-0.079	24.673	-0.011	-0.011	0.000	0.000	0.000	0.000
98	A	100	THR	0	-0.039	-0.060	26.753	0.014	0.014	0.000	0.000	0.000	0.000
99	A	101	SER	0	-0.013	-0.018	28.991	0.004	0.004	0.000	0.000	0.000	0.000
100	A	102	ASP	-1	-0.849	-0.939	32.005	0.115	0.115	0.000	0.000	0.000	0.000
101	A	103	LEU	0	-0.019	-0.016	32.108	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	104	GLY	0	-0.036	-0.007	35.836	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	105	ASP	-1	-0.858	-0.930	36.383	0.087	0.087	0.000	0.000	0.000	0.000
104	A	106	GLU	-1	-0.811	-0.883	37.243	0.100	0.100	0.000	0.000	0.000	0.000
105	A	107	ASN	0	-0.034	-0.029	33.974	0.004	0.004	0.000	0.000	0.000	0.000
106	A	108	GLU	-1	-0.799	-0.874	31.106	0.144	0.144	0.000	0.000	0.000	0.000
107	A	109	ARG	1	0.808	0.889	32.997	-0.092	-0.092	0.000	0.000	0.000	0.000
108	A	110	ALA	0	-0.082	-0.038	34.668	0.006	0.006	0.000	0.000	0.000	0.000
109	A	111	SER	0	0.001	-0.008	29.904	0.008	0.008	0.000	0.000	0.000	0.000
110	A	112	GLY	0	-0.032	-0.024	30.409	0.012	0.012	0.000	0.000	0.000	0.000
111	A	113	TYR	0	-0.013	-0.018	24.796	0.020	0.020	0.000	0.000	0.000	0.000
112	A	114	PHE	0	0.015	0.005	28.361	0.013	0.013	0.000	0.000	0.000	0.000
113	A	115	THR	0	-0.026	0.000	30.973	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	116	ARG	1	0.784	0.864	25.728	-0.229	-0.229	0.000	0.000	0.000	0.000
115	A	117	PRO	0	0.026	0.014	29.940	0.006	0.006	0.000	0.000	0.000	0.000
116	A	118	TRP	0	0.029	0.014	23.366	0.018	0.018	0.000	0.000	0.000	0.000
117	A	119	GLN	0	-0.045	-0.032	23.195	-0.016	-0.016	0.000	0.000	0.000	0.000
118	A	120	TRP	0	0.044	-0.001	22.117	0.037	0.037	0.000	0.000	0.000	0.000
119	A	121	GLU	-1	-0.792	-0.901	20.730	0.285	0.285	0.000	0.000	0.000	0.000
120	A	122	LYS	1	0.876	0.937	19.545	-0.262	-0.262	0.000	0.000	0.000	0.000
121	A	123	ILE	0	0.014	0.017	17.256	0.057	0.057	0.000	0.000	0.000	0.000
122	A	124	LYS	1	0.819	0.912	15.906	-0.184	-0.184	0.000	0.000	0.000	0.000
123	A	125	ALA	0	-0.027	-0.006	15.360	0.047	0.047	0.000	0.000	0.000	0.000
124	A	126	ASN	0	-0.070	-0.042	13.476	0.134	0.134	0.000	0.000	0.000	0.000
125	A	127	CYS	0	-0.027	0.016	11.184	0.228	0.228	0.000	0.000	0.000	0.000
126	A	128	PRO	0	-0.040	0.008	8.078	-0.148	-0.148	0.000	0.000	0.000	0.000
127	A	129	TYR	0	-0.019	-0.032	6.587	-0.215	-0.215	0.000	0.000	0.000	0.000
128	A	130	ILE	0	0.037	0.017	11.487	0.043	0.043	0.000	0.000	0.000	0.000
129	A	131	VAL	0	-0.054	-0.024	13.318	-0.075	-0.075	0.000	0.000	0.000	0.000
130	A	132	GLN	0	0.037	0.023	16.033	0.031	0.031	0.000	0.000	0.000	0.000
131	A	133	PHE	0	-0.021	-0.016	17.535	-0.027	-0.027	0.000	0.000	0.000	0.000
132	A	134	GLY	0	0.052	0.022	21.998	0.014	0.014	0.000	0.000	0.000	0.000
133	A	135	SER	0	-0.014	-0.026	25.661	-0.012	-0.012	0.000	0.000	0.000	0.000
134	A	136	THR	0	-0.033	-0.040	29.065	0.004	0.004	0.000	0.000	0.000	0.000
135	A	137	ASP	-1	-0.826	-0.875	32.277	0.050	0.050	0.000	0.000	0.000	0.000
136	A	138	ASP	-1	-0.758	-0.872	29.635	0.091	0.091	0.000	0.000	0.000	0.000
137	A	139	PRO	0	-0.041	-0.018	32.661	0.001	0.001	0.000	0.000	0.000	0.000
138	A	140	PHE	0	-0.019	-0.005	32.224	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	141	LEU	0	-0.028	0.003	28.334	0.005	0.005	0.000	0.000	0.000	0.000
140	A	142	PRO	0	0.041	0.041	32.728	-0.007	-0.007	0.000	0.000	0.000	0.000
141	A	143	TRP	0	0.037	-0.023	26.724	0.005	0.005	0.000	0.000	0.000	0.000
142	A	144	LYS	1	0.923	0.950	30.802	-0.078	-0.078	0.000	0.000	0.000	0.000
143	A	145	GLU	-1	-0.690	-0.806	30.020	0.128	0.128	0.000	0.000	0.000	0.000
144	A	146	GLN	0	0.027	0.022	26.927	0.016	0.016	0.000	0.000	0.000	0.000
145	A	147	GLN	0	-0.097	-0.060	26.213	0.002	0.002	0.000	0.000	0.000	0.000
146	A	148	GLU	-1	-0.850	-0.905	27.273	0.157	0.157	0.000	0.000	0.000	0.000
147	A	149	VAL	0	0.018	0.007	22.186	0.014	0.014	0.000	0.000	0.000	0.000
148	A	150	ALA	0	-0.040	-0.016	22.689	0.020	0.020	0.000	0.000	0.000	0.000
149	A	151	ASP	-1	-0.871	-0.932	23.164	0.130	0.130	0.000	0.000	0.000	0.000
150	A	152	ARG	1	0.865	0.932	24.715	-0.169	-0.169	0.000	0.000	0.000	0.000
151	A	153	LEU	0	-0.013	-0.016	18.977	0.020	0.020	0.000	0.000	0.000	0.000
152	A	154	GLU	-1	-0.784	-0.860	19.233	0.240	0.240	0.000	0.000	0.000	0.000
153	A	155	THR	0	-0.030	-0.013	18.094	0.008	0.008	0.000	0.000	0.000	0.000
154	A	156	LYS	1	0.815	0.901	13.200	-0.225	-0.225	0.000	0.000	0.000	0.000
155	A	157	LEU	0	-0.015	-0.021	18.460	0.000	0.000	0.000	0.000	0.000	0.000
156	A	158	HIS	1	0.834	0.935	17.315	-0.091	-0.091	0.000	0.000	0.000	0.000
157	A	159	LYS	1	0.954	0.981	22.417	-0.062	-0.062	0.000	0.000	0.000	0.000
158	A	160	PHE	0	0.007	-0.003	23.528	-0.010	-0.010	0.000	0.000	0.000	0.000
159	A	161	THR	0	0.004	-0.020	28.430	0.005	0.005	0.000	0.000	0.000	0.000
160	A	162	ASP	-1	-0.913	-0.941	31.187	0.022	0.022	0.000	0.000	0.000	0.000
161	A	163	CYS	0	-0.021	0.000	27.933	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	164	GLY	0	0.036	0.023	29.802	0.004	0.004	0.000	0.000	0.000	0.000
163	A	165	HIS	0	-0.068	-0.048	29.151	0.010	0.010	0.000	0.000	0.000	0.000
164	A	166	PHE	0	-0.023	-0.015	24.552	0.008	0.008	0.000	0.000	0.000	0.000
165	A	167	GLN	0	0.000	-0.009	26.827	0.002	0.002	0.000	0.000	0.000	0.000
166	A	168	ASN	0	0.027	0.027	28.416	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	169	THR	0	0.060	0.000	27.733	0.006	0.006	0.000	0.000	0.000	0.000
168	A	170	GLU	-1	-0.955	-0.962	24.996	-0.024	-0.024	0.000	0.000	0.000	0.000
169	A	171	PHE	0	0.019	-0.008	21.550	0.008	0.008	0.000	0.000	0.000	0.000
170	A	172	HIS	0	0.069	0.029	20.677	0.000	0.000	0.000	0.000	0.000	0.000
171	A	173	GLU	-1	-0.868	-0.945	19.644	-0.019	-0.019	0.000	0.000	0.000	0.000
172	A	174	LEU	0	-0.002	0.015	16.230	0.000	0.000	0.000	0.000	0.000	0.000
173	A	175	ILE	0	0.013	0.001	15.743	-0.007	-0.007	0.000	0.000	0.000	0.000
174	A	176	THR	0	-0.051	-0.024	14.705	-0.051	-0.051	0.000	0.000	0.000	0.000
175	A	177	VAL	0	0.003	0.007	13.616	-0.036	-0.036	0.000	0.000	0.000	0.000
176	A	178	VAL	0	0.053	0.039	10.399	0.000	0.000	0.000	0.000	0.000	0.000
177	A	179	LYS	1	0.964	0.981	9.829	0.135	0.135	0.000	0.000	0.000	0.000
178	A	180	SER	0	-0.132	-0.064	10.228	-0.116	-0.116	0.000	0.000	0.000	0.000
179	A	181	LEU	0	0.071	0.025	7.837	-0.059	-0.059	0.000	0.000	0.000	0.000
180	A	182	LEU	0	-0.023	0.003	5.597	0.036	0.036	0.000	0.000	0.000	0.000
181	A	183	LYS	1	0.848	0.930	5.832	0.044	0.044	0.000	0.000	0.000	0.000
182	A	184	VAL	0	-0.041	-0.005	3.625	-0.446	-0.158	0.009	-0.093	-0.203	-0.001
183	A	185	PRO	0	-0.022	0.009	6.463	-0.057	-0.057	0.000	0.000	0.000	0.000
184	A	186	ALA	0	0.021	0.011	9.928	0.113	0.113	0.000	0.000	0.000	0.000
185	A	187	LEU	0	0.002	0.005	9.896	0.033	0.033	0.000	0.000	0.000	0.000
186	A	188	GLU	-1	-0.804	-0.885	13.151	0.134	0.134	0.000	0.000	0.000	0.000
187	A	189	HIS	0	-0.045	-0.025	16.715	0.040	0.040	0.000	0.000	0.000	0.000
188	A	190	HIS	0	0.016	0.017	17.469	-0.024	-0.024	0.000	0.000	0.000	0.000
189	A	191	HIS	1	0.768	0.849	19.833	-0.172	-0.172	0.000	0.000	0.000	0.000
190	A	192	HIS	0	0.053	0.043	16.267	-0.029	-0.029	0.000	0.000	0.000	0.000
191	A	193	HIS	0	-0.092	-0.052	21.380	-0.035	-0.035	0.000	0.000	0.000	0.000
192	A	194	HIS	0	0.038	0.023	23.708	0.033	0.033	0.000	0.000	0.000	0.000

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