FMO DATABASE

FMODB ID: 1N3GZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2285738.640229
FMO2-HF: Nuclear repulsion	2208962.515927
FMO2-HF: Total energy	-76776.124302
FMO2-MP2: Total energy	-77000.566518

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.
-19.31	-17.566	6.84	-3.871	-4.712	0.029

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 : 0.025 / q_NPA : 0.007

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	-0.077	-0.048	3.307	-2.279	-0.574	0.033	-0.905	-0.833	-0.001
4	A	6	LYS	1	0.840	0.926	5.731	-0.429	-0.429	0.000	0.000	0.000	0.000
5	A	7	ALA	0	0.001	0.003	9.350	0.022	0.022	0.000	0.000	0.000	0.000
6	A	8	VAL	0	-0.002	-0.009	12.005	0.012	0.012	0.000	0.000	0.000	0.000
7	A	9	ILE	0	-0.026	-0.009	14.993	0.007	0.007	0.000	0.000	0.000	0.000
8	A	10	VAL	0	-0.013	-0.004	18.073	0.003	0.003	0.000	0.000	0.000	0.000
9	A	11	PRO	0	0.013	0.004	20.600	-0.001	-0.001	0.000	0.000	0.000	0.000
10	A	12	GLY	0	0.050	0.020	23.976	0.008	0.008	0.000	0.000	0.000	0.000
11	A	13	ASN	0	-0.074	-0.042	27.004	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	14	GLY	0	0.021	0.005	29.977	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	15	GLY	0	-0.045	-0.028	31.414	0.003	0.003	0.000	0.000	0.000	0.000
14	A	16	GLY	0	-0.027	-0.003	31.534	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	17	ASP	-1	-0.764	-0.850	28.519	0.057	0.057	0.000	0.000	0.000	0.000
16	A	18	VAL	0	0.034	0.008	23.142	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	19	THR	0	-0.101	-0.076	24.187	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	20	THR	0	-0.104	-0.072	25.628	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	21	HIS	0	0.014	0.026	28.430	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	22	GLY	0	0.027	0.010	27.021	0.003	0.003	0.000	0.000	0.000	0.000
21	A	23	TRP	0	0.031	0.010	19.916	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	24	TYR	0	-0.053	-0.033	22.071	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	25	GLY	0	0.088	0.040	21.824	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	26	TRP	0	-0.074	-0.035	21.210	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	27	VAL	0	0.017	-0.010	17.657	-0.012	-0.012	0.000	0.000	0.000	0.000
26	A	28	LYS	1	0.843	0.889	17.826	-0.059	-0.059	0.000	0.000	0.000	0.000
27	A	29	LYS	1	0.927	0.958	17.679	-0.023	-0.023	0.000	0.000	0.000	0.000
28	A	30	GLU	-1	-0.800	-0.886	18.837	-0.074	-0.074	0.000	0.000	0.000	0.000
29	A	31	LEU	0	-0.025	-0.021	13.146	-0.032	-0.032	0.000	0.000	0.000	0.000
30	A	32	GLU	-1	-0.790	-0.884	13.998	-0.019	-0.019	0.000	0.000	0.000	0.000
31	A	33	LYS	1	0.793	0.891	15.767	0.060	0.060	0.000	0.000	0.000	0.000
32	A	34	ILE	0	-0.074	-0.021	10.715	-0.013	-0.013	0.000	0.000	0.000	0.000
33	A	35	PRO	0	-0.003	-0.018	12.622	0.008	0.008	0.000	0.000	0.000	0.000
34	A	36	GLY	0	0.009	0.013	9.866	-0.083	-0.083	0.000	0.000	0.000	0.000
35	A	37	PHE	0	-0.014	0.011	7.468	0.030	0.030	0.000	0.000	0.000	0.000
36	A	38	GLN	0	-0.008	-0.013	10.111	0.103	0.103	0.000	0.000	0.000	0.000
37	A	39	CYS	0	-0.026	0.004	11.886	-0.017	-0.017	0.000	0.000	0.000	0.000
38	A	40	LEU	0	-0.003	0.020	14.271	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	41	ALA	0	0.037	0.008	16.538	0.001	0.001	0.000	0.000	0.000	0.000
40	A	42	LYS	1	0.808	0.908	20.014	-0.160	-0.160	0.000	0.000	0.000	0.000
41	A	43	ASN	0	0.007	-0.012	23.017	0.003	0.003	0.000	0.000	0.000	0.000
42	A	44	MET	0	0.014	0.031	22.404	0.006	0.006	0.000	0.000	0.000	0.000
43	A	45	PRO	0	0.010	0.008	25.963	-0.009	-0.009	0.000	0.000	0.000	0.000
44	A	46	ASP	-1	-0.751	-0.890	28.741	0.086	0.086	0.000	0.000	0.000	0.000
45	A	47	PRO	0	0.006	0.012	29.581	0.003	0.003	0.000	0.000	0.000	0.000
46	A	48	ILE	0	-0.027	-0.002	30.630	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	49	THR	0	-0.006	-0.013	33.206	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	50	ALA	0	-0.004	0.003	27.748	0.003	0.003	0.000	0.000	0.000	0.000
49	A	51	ARG	1	0.907	0.960	28.110	-0.069	-0.069	0.000	0.000	0.000	0.000
50	A	52	GLU	-1	-0.728	-0.829	25.073	0.146	0.146	0.000	0.000	0.000	0.000
51	A	53	SER	0	-0.055	-0.042	25.627	0.011	0.011	0.000	0.000	0.000	0.000
52	A	54	ILE	0	-0.039	-0.014	27.510	0.000	0.000	0.000	0.000	0.000	0.000
53	A	55	TRP	0	-0.007	-0.018	23.833	0.011	0.011	0.000	0.000	0.000	0.000
54	A	56	LEU	0	0.018	0.011	20.867	0.013	0.013	0.000	0.000	0.000	0.000
55	A	57	PRO	0	0.026	0.007	20.651	0.020	0.020	0.000	0.000	0.000	0.000
56	A	58	PHE	0	0.027	0.016	21.657	0.011	0.011	0.000	0.000	0.000	0.000
57	A	59	MET	0	0.003	-0.015	17.286	0.002	0.002	0.000	0.000	0.000	0.000
58	A	60	GLU	-1	-0.881	-0.907	17.109	0.281	0.281	0.000	0.000	0.000	0.000
59	A	61	THR	0	-0.027	-0.035	17.483	0.022	0.022	0.000	0.000	0.000	0.000
60	A	62	GLU	-1	-0.899	-0.927	20.098	0.162	0.162	0.000	0.000	0.000	0.000
61	A	63	LEU	0	-0.024	-0.026	17.002	-0.013	-0.013	0.000	0.000	0.000	0.000
62	A	64	HIS	0	0.009	0.017	14.036	0.048	0.048	0.000	0.000	0.000	0.000
63	A	65	CYS	0	-0.051	0.002	12.744	0.061	0.061	0.000	0.000	0.000	0.000
64	A	66	ASP	-1	-0.712	-0.828	8.752	0.795	0.795	0.000	0.000	0.000	0.000
65	A	67	GLU	-1	-0.930	-0.981	6.155	0.864	0.864	0.000	0.000	0.000	0.000
66	A	68	LYS	1	0.849	0.924	1.974	-15.541	-17.032	6.628	-2.368	-2.769	0.030
67	A	69	THR	0	-0.003	-0.024	5.690	-0.552	-0.552	0.000	0.000	0.000	0.000
68	A	70	ILE	0	-0.027	-0.014	7.272	0.128	0.128	0.000	0.000	0.000	0.000
69	A	71	ILE	0	0.033	0.006	10.300	-0.068	-0.068	0.000	0.000	0.000	0.000
70	A	72	ILE	0	-0.028	-0.009	13.894	0.000	0.000	0.000	0.000	0.000	0.000
71	A	73	GLY	0	0.033	0.030	16.278	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	74	HIS	0	-0.012	-0.001	19.427	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	75	SER	0	0.050	0.021	22.829	0.002	0.002	0.000	0.000	0.000	0.000
74	A	76	SER	0	0.071	0.030	25.186	0.009	0.009	0.000	0.000	0.000	0.000
75	A	77	GLY	0	0.035	0.020	22.708	0.009	0.009	0.000	0.000	0.000	0.000
76	A	78	ALA	0	-0.074	-0.039	20.830	0.022	0.022	0.000	0.000	0.000	0.000
77	A	79	ILE	0	-0.019	-0.013	21.557	0.018	0.018	0.000	0.000	0.000	0.000
78	A	80	ALA	0	0.041	0.025	21.830	0.011	0.011	0.000	0.000	0.000	0.000
79	A	81	ALA	0	-0.028	-0.014	17.313	0.019	0.019	0.000	0.000	0.000	0.000
80	A	82	MET	0	-0.024	0.000	17.743	0.035	0.035	0.000	0.000	0.000	0.000
81	A	83	ARG	1	0.772	0.848	19.668	-0.121	-0.121	0.000	0.000	0.000	0.000
82	A	84	TYR	0	-0.030	-0.040	14.176	-0.011	-0.011	0.000	0.000	0.000	0.000
83	A	85	ALA	0	0.047	0.025	15.604	0.020	0.020	0.000	0.000	0.000	0.000
84	A	86	GLU	-1	-0.810	-0.875	16.638	0.165	0.165	0.000	0.000	0.000	0.000
85	A	87	THR	0	-0.091	-0.048	18.473	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	88	HIS	1	0.817	0.912	14.389	-0.299	-0.299	0.000	0.000	0.000	0.000
87	A	89	ARG	1	0.896	0.952	9.415	-0.613	-0.613	0.000	0.000	0.000	0.000
88	A	90	VAL	0	-0.002	-0.008	9.460	-0.022	-0.022	0.000	0.000	0.000	0.000
89	A	91	TYR	0	-0.033	-0.019	3.433	-1.409	-0.330	0.131	-0.443	-0.766	0.001
90	A	92	ALA	0	0.014	-0.021	7.092	0.010	0.010	0.000	0.000	0.000	0.000
91	A	93	ILE	0	0.003	0.009	10.172	-0.081	-0.081	0.000	0.000	0.000	0.000
92	A	94	VAL	0	-0.039	-0.029	13.151	-0.014	-0.014	0.000	0.000	0.000	0.000
93	A	95	LEU	0	-0.012	-0.002	15.818	-0.019	-0.019	0.000	0.000	0.000	0.000
94	A	96	VAL	0	0.023	0.006	19.458	-0.013	-0.013	0.000	0.000	0.000	0.000
95	A	97	SER	0	-0.007	-0.017	22.184	0.002	0.002	0.000	0.000	0.000	0.000
96	A	98	ALA	0	0.006	0.005	23.070	0.003	0.003	0.000	0.000	0.000	0.000
97	A	99	TYR	0	-0.083	-0.075	25.210	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	100	THR	0	-0.049	-0.052	26.986	0.008	0.008	0.000	0.000	0.000	0.000
99	A	101	SER	0	-0.026	-0.032	29.204	0.001	0.001	0.000	0.000	0.000	0.000
100	A	102	ASP	-1	-0.841	-0.934	32.063	0.069	0.069	0.000	0.000	0.000	0.000
101	A	103	LEU	0	-0.037	-0.029	32.700	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	104	GLY	0	-0.021	-0.001	36.155	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	105	ASP	-1	-0.858	-0.927	36.655	0.054	0.054	0.000	0.000	0.000	0.000
104	A	106	GLU	-1	-0.829	-0.889	37.452	0.060	0.060	0.000	0.000	0.000	0.000
105	A	107	ASN	0	-0.033	-0.021	34.132	0.002	0.002	0.000	0.000	0.000	0.000
106	A	108	GLU	-1	-0.757	-0.860	31.125	0.087	0.087	0.000	0.000	0.000	0.000
107	A	109	ARG	1	0.823	0.903	32.922	-0.055	-0.055	0.000	0.000	0.000	0.000
108	A	110	ALA	0	-0.075	-0.037	34.552	0.004	0.004	0.000	0.000	0.000	0.000
109	A	111	SER	0	-0.005	-0.012	29.950	0.005	0.005	0.000	0.000	0.000	0.000
110	A	112	GLY	0	-0.009	-0.004	30.292	0.007	0.007	0.000	0.000	0.000	0.000
111	A	113	TYR	0	0.018	0.001	24.769	0.008	0.008	0.000	0.000	0.000	0.000
112	A	114	PHE	0	0.028	0.019	28.294	0.006	0.006	0.000	0.000	0.000	0.000
113	A	115	THR	0	-0.066	-0.037	31.079	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	116	ARG	1	0.769	0.865	25.294	-0.135	-0.135	0.000	0.000	0.000	0.000
115	A	117	PRO	0	0.025	0.010	29.745	0.004	0.004	0.000	0.000	0.000	0.000
116	A	118	TRP	0	0.025	0.022	23.621	0.011	0.011	0.000	0.000	0.000	0.000
117	A	119	GLN	0	-0.029	-0.025	22.915	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	120	TRP	0	0.029	-0.006	21.876	0.021	0.021	0.000	0.000	0.000	0.000
119	A	121	GLU	-1	-0.772	-0.896	20.347	0.171	0.171	0.000	0.000	0.000	0.000
120	A	122	LYS	1	0.872	0.936	19.037	-0.145	-0.145	0.000	0.000	0.000	0.000
121	A	123	ILE	0	0.027	0.022	17.015	0.034	0.034	0.000	0.000	0.000	0.000
122	A	124	LYS	1	0.812	0.903	15.529	-0.103	-0.103	0.000	0.000	0.000	0.000
123	A	125	ALA	0	0.006	0.018	15.237	0.029	0.029	0.000	0.000	0.000	0.000
124	A	126	ASN	0	-0.071	-0.047	13.015	0.069	0.069	0.000	0.000	0.000	0.000
125	A	127	CYS	0	-0.019	0.019	10.987	0.131	0.131	0.000	0.000	0.000	0.000
126	A	128	PRO	0	-0.041	0.007	7.884	-0.103	-0.103	0.000	0.000	0.000	0.000
127	A	129	TYR	0	-0.025	-0.041	6.273	-0.124	-0.124	0.000	0.000	0.000	0.000
128	A	130	ILE	0	0.027	0.014	11.323	-0.026	-0.026	0.000	0.000	0.000	0.000
129	A	131	VAL	0	-0.042	-0.024	13.318	-0.046	-0.046	0.000	0.000	0.000	0.000
130	A	132	GLN	0	0.020	0.018	16.160	0.012	0.012	0.000	0.000	0.000	0.000
131	A	133	PHE	0	-0.022	-0.021	17.735	-0.015	-0.015	0.000	0.000	0.000	0.000
132	A	134	GLY	0	0.051	0.020	22.240	0.007	0.007	0.000	0.000	0.000	0.000
133	A	135	SER	0	-0.007	-0.033	25.962	-0.007	-0.007	0.000	0.000	0.000	0.000
134	A	136	THR	0	-0.051	-0.036	29.427	0.002	0.002	0.000	0.000	0.000	0.000
135	A	137	ASP	-1	-0.790	-0.863	32.621	0.031	0.031	0.000	0.000	0.000	0.000
136	A	138	ASP	-1	-0.755	-0.863	29.814	0.056	0.056	0.000	0.000	0.000	0.000
137	A	139	PRO	0	-0.033	-0.011	32.791	0.001	0.001	0.000	0.000	0.000	0.000
138	A	140	PHE	0	-0.025	-0.008	32.629	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	141	LEU	0	-0.029	0.007	28.729	0.003	0.003	0.000	0.000	0.000	0.000
140	A	142	PRO	0	0.061	0.041	32.876	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	143	TRP	0	0.026	-0.019	26.873	0.003	0.003	0.000	0.000	0.000	0.000
142	A	144	LYS	1	0.912	0.945	31.210	-0.052	-0.052	0.000	0.000	0.000	0.000
143	A	145	GLU	-1	-0.722	-0.819	30.289	0.075	0.075	0.000	0.000	0.000	0.000
144	A	146	GLN	0	0.023	0.012	27.335	0.009	0.009	0.000	0.000	0.000	0.000
145	A	147	GLN	0	-0.088	-0.049	26.522	0.001	0.001	0.000	0.000	0.000	0.000
146	A	148	GLU	-1	-0.806	-0.893	27.337	0.095	0.095	0.000	0.000	0.000	0.000
147	A	149	VAL	0	0.027	0.000	22.281	0.009	0.009	0.000	0.000	0.000	0.000
148	A	150	ALA	0	-0.029	-0.005	22.888	0.014	0.014	0.000	0.000	0.000	0.000
149	A	151	ASP	-1	-0.876	-0.940	23.369	0.081	0.081	0.000	0.000	0.000	0.000
150	A	152	ARG	1	0.831	0.922	24.640	-0.100	-0.100	0.000	0.000	0.000	0.000
151	A	153	LEU	0	-0.017	-0.011	18.981	0.011	0.011	0.000	0.000	0.000	0.000
152	A	154	GLU	-1	-0.772	-0.857	19.121	0.152	0.152	0.000	0.000	0.000	0.000
153	A	155	THR	0	-0.032	-0.014	18.425	0.007	0.007	0.000	0.000	0.000	0.000
154	A	156	LYS	1	0.838	0.900	13.161	-0.240	-0.240	0.000	0.000	0.000	0.000
155	A	157	LEU	0	-0.037	-0.023	18.229	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	158	HIS	1	0.826	0.926	17.511	-0.075	-0.075	0.000	0.000	0.000	0.000
157	A	159	LYS	1	0.929	0.981	22.572	-0.043	-0.043	0.000	0.000	0.000	0.000
158	A	160	PHE	0	-0.008	-0.010	23.791	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	161	THR	0	-0.010	-0.023	28.763	0.003	0.003	0.000	0.000	0.000	0.000
160	A	162	ASP	-1	-0.870	-0.920	31.145	0.015	0.015	0.000	0.000	0.000	0.000
161	A	163	CYS	0	-0.028	-0.006	28.307	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	164	GLY	0	0.025	0.009	30.098	0.002	0.002	0.000	0.000	0.000	0.000
163	A	165	HIS	0	-0.068	-0.044	29.590	0.006	0.006	0.000	0.000	0.000	0.000
164	A	166	PHE	0	-0.013	-0.003	24.947	0.005	0.005	0.000	0.000	0.000	0.000
165	A	167	GLN	0	0.003	-0.009	26.931	0.000	0.000	0.000	0.000	0.000	0.000
166	A	168	ASN	0	0.018	0.022	28.257	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	169	THR	0	0.044	0.001	27.661	0.004	0.004	0.000	0.000	0.000	0.000
168	A	170	GLU	-1	-0.933	-0.955	25.169	-0.013	-0.013	0.000	0.000	0.000	0.000
169	A	171	PHE	0	0.017	-0.003	21.897	0.005	0.005	0.000	0.000	0.000	0.000
170	A	172	HIS	0	0.070	0.033	20.395	0.000	0.000	0.000	0.000	0.000	0.000
171	A	173	GLU	-1	-0.834	-0.927	19.634	-0.008	-0.008	0.000	0.000	0.000	0.000
172	A	174	LEU	0	0.009	0.025	16.345	0.001	0.001	0.000	0.000	0.000	0.000
173	A	175	ILE	0	0.004	0.002	15.867	-0.007	-0.007	0.000	0.000	0.000	0.000
174	A	176	THR	0	-0.059	-0.036	14.987	-0.036	-0.036	0.000	0.000	0.000	0.000
175	A	177	VAL	0	0.010	0.009	13.965	-0.018	-0.018	0.000	0.000	0.000	0.000
176	A	178	VAL	0	0.033	0.032	10.651	0.008	0.008	0.000	0.000	0.000	0.000
177	A	179	LYS	1	0.907	0.953	10.082	0.076	0.076	0.000	0.000	0.000	0.000
178	A	180	SER	0	-0.123	-0.059	11.045	-0.062	-0.062	0.000	0.000	0.000	0.000
179	A	181	LEU	0	0.057	0.021	8.154	-0.031	-0.031	0.000	0.000	0.000	0.000
180	A	182	LEU	0	-0.018	-0.009	5.640	0.184	0.184	0.000	0.000	0.000	0.000
181	A	183	LYS	1	0.838	0.917	5.462	-0.069	-0.069	0.000	0.000	0.000	0.000
182	A	184	VAL	0	-0.017	0.009	3.231	-0.582	-0.131	0.048	-0.155	-0.344	-0.001
183	A	185	PRO	0	-0.018	0.015	6.032	-0.170	-0.170	0.000	0.000	0.000	0.000
184	A	186	ALA	0	0.023	0.008	9.860	0.132	0.132	0.000	0.000	0.000	0.000
185	A	187	LEU	0	0.008	0.015	9.618	0.034	0.034	0.000	0.000	0.000	0.000
186	A	188	GLU	-1	-0.816	-0.894	12.976	0.126	0.126	0.000	0.000	0.000	0.000
187	A	189	HIS	0	-0.030	-0.017	16.751	0.025	0.025	0.000	0.000	0.000	0.000
188	A	190	HIS	0	0.009	0.012	17.462	-0.018	-0.018	0.000	0.000	0.000	0.000
189	A	191	HIS	1	0.780	0.861	19.566	-0.105	-0.105	0.000	0.000	0.000	0.000
190	A	192	HIS	0	0.024	0.021	15.888	-0.033	-0.033	0.000	0.000	0.000	0.000
191	A	193	HIS	0	-0.093	-0.048	21.076	-0.025	-0.025	0.000	0.000	0.000	0.000
192	A	194	HIS	0	0.025	0.016	23.632	0.018	0.018	0.000	0.000	0.000	0.000

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