FMO DATABASE

FMODB ID: R9N88

Calculation Name: 3NB6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3NB6

Chain ID: A

ChEMBL ID:

UniProt ID: O66874

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	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	183
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2062694.082031
FMO2-HF: Nuclear repulsion	1990443.547555
FMO2-HF: Total energy	-72250.534476
FMO2-MP2: Total energy	-72467.352637

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:61:GLN)

Summations of interaction energy for fragment #1(A:61:GLN)

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.
-32.851	-44.495	35.688	-12.27	-11.775	0

Interaction energy analysis for fragmet #1(A:61:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.014 / q_NPA : 0.001

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	63	ARG	1	0.905	0.929	1.769	-20.437	-35.663	31.649	-9.980	-6.444	0.024
4	A	64	PHE	0	0.067	0.034	5.415	-0.051	-0.051	0.000	0.000	0.000	0.000
5	A	65	TYR	0	-0.023	-0.019	7.764	-1.042	-1.042	0.000	0.000	0.000	0.000
6	A	66	VAL	0	-0.060	-0.032	9.882	0.556	0.556	0.000	0.000	0.000	0.000
7	A	67	SER	0	-0.010	-0.040	13.261	-0.228	-0.228	0.000	0.000	0.000	0.000
8	A	68	ILE	0	0.007	-0.042	15.539	0.027	0.027	0.000	0.000	0.000	0.000
9	A	69	ASP	-1	-0.878	-0.900	16.909	-0.842	-0.842	0.000	0.000	0.000	0.000
10	A	70	LYS	1	0.900	0.968	16.256	0.894	0.894	0.000	0.000	0.000	0.000
11	A	71	ILE	0	-0.046	-0.018	13.843	-0.051	-0.051	0.000	0.000	0.000	0.000
12	A	72	PRO	0	0.025	0.026	17.987	0.062	0.062	0.000	0.000	0.000	0.000
13	A	73	GLU	-1	-0.846	-0.942	19.987	-0.715	-0.715	0.000	0.000	0.000	0.000
14	A	74	HIS	0	0.034	0.017	22.371	-0.043	-0.043	0.000	0.000	0.000	0.000
15	A	75	VAL	0	0.018	0.004	15.942	-0.022	-0.022	0.000	0.000	0.000	0.000
16	A	76	ILE	0	0.003	0.001	17.609	-0.092	-0.092	0.000	0.000	0.000	0.000
17	A	77	ASN	0	0.033	0.010	18.729	-0.067	-0.067	0.000	0.000	0.000	0.000
18	A	78	ALA	0	0.025	0.020	19.346	0.037	0.037	0.000	0.000	0.000	0.000
19	A	79	PHE	0	-0.021	-0.031	13.028	-0.014	-0.014	0.000	0.000	0.000	0.000
20	A	80	VAL	0	-0.008	0.009	17.855	0.019	0.019	0.000	0.000	0.000	0.000
21	A	81	ALA	0	0.020	0.008	20.165	0.054	0.054	0.000	0.000	0.000	0.000
22	A	82	THR	0	-0.095	-0.048	18.997	0.107	0.107	0.000	0.000	0.000	0.000
23	A	83	GLU	-1	-0.927	-0.981	15.697	-1.079	-1.079	0.000	0.000	0.000	0.000
24	A	84	ASP	-1	-0.768	-0.866	18.410	-0.842	-0.842	0.000	0.000	0.000	0.000
25	A	85	ARG	1	0.955	0.979	20.331	0.500	0.500	0.000	0.000	0.000	0.000
26	A	86	ASN	0	0.022	0.006	23.508	0.036	0.036	0.000	0.000	0.000	0.000
27	A	87	PHE	0	-0.022	0.013	17.051	0.009	0.009	0.000	0.000	0.000	0.000
28	A	88	TRP	0	0.021	-0.019	20.667	-0.022	-0.022	0.000	0.000	0.000	0.000
29	A	89	HIS	0	0.007	0.007	23.690	0.031	0.031	0.000	0.000	0.000	0.000
30	A	90	HIS	0	-0.063	-0.007	19.604	0.082	0.082	0.000	0.000	0.000	0.000
31	A	91	PHE	0	0.047	0.015	23.581	-0.021	-0.021	0.000	0.000	0.000	0.000
32	A	92	GLY	0	0.021	0.002	19.549	0.007	0.007	0.000	0.000	0.000	0.000
33	A	93	ILE	0	-0.055	-0.021	19.640	-0.032	-0.032	0.000	0.000	0.000	0.000
34	A	94	ASP	-1	-0.774	-0.912	22.281	-0.497	-0.497	0.000	0.000	0.000	0.000
35	A	95	PRO	0	0.020	0.003	24.391	0.015	0.015	0.000	0.000	0.000	0.000
36	A	96	VAL	0	0.077	0.037	27.634	0.018	0.018	0.000	0.000	0.000	0.000
37	A	97	ALA	0	0.002	0.017	24.191	0.018	0.018	0.000	0.000	0.000	0.000
38	A	98	ILE	0	-0.004	-0.012	24.157	0.006	0.006	0.000	0.000	0.000	0.000
39	A	99	VAL	0	0.025	0.017	26.349	0.025	0.025	0.000	0.000	0.000	0.000
40	A	100	ARG	1	0.931	0.950	28.719	0.327	0.327	0.000	0.000	0.000	0.000
41	A	101	ALA	0	-0.002	-0.035	25.339	0.004	0.004	0.000	0.000	0.000	0.000
42	A	102	ALA	0	0.009	-0.001	27.357	0.016	0.016	0.000	0.000	0.000	0.000
43	A	103	ILE	0	-0.007	-0.016	30.042	0.019	0.019	0.000	0.000	0.000	0.000
44	A	104	VAL	0	-0.083	-0.029	29.498	0.017	0.017	0.000	0.000	0.000	0.000
45	A	105	ASN	0	0.037	0.019	28.244	0.009	0.009	0.000	0.000	0.000	0.000
46	A	106	TYR	0	0.039	0.004	30.700	0.004	0.004	0.000	0.000	0.000	0.000
47	A	107	ARG	1	0.901	0.972	34.130	0.214	0.214	0.000	0.000	0.000	0.000
48	A	108	ALA	0	-0.008	-0.005	31.233	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	109	GLY	0	0.037	0.035	31.993	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	110	ARG	1	0.911	0.942	29.367	0.152	0.152	0.000	0.000	0.000	0.000
51	A	111	ILE	0	-0.050	-0.025	24.578	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	112	ALA	0	0.025	0.020	26.574	0.003	0.003	0.000	0.000	0.000	0.000
53	A	113	GLN	0	-0.067	0.014	24.423	-0.011	-0.011	0.000	0.000	0.000	0.000
54	A	114	GLY	0	0.066	0.031	20.639	0.015	0.015	0.000	0.000	0.000	0.000
55	A	115	GLY	0	-0.030	-0.012	21.153	0.016	0.016	0.000	0.000	0.000	0.000
56	A	116	SER	0	-0.108	-0.055	16.696	0.004	0.004	0.000	0.000	0.000	0.000
57	A	117	THR	0	0.028	0.026	18.081	-0.084	-0.084	0.000	0.000	0.000	0.000
58	A	118	ILE	0	0.018	-0.012	13.604	-0.063	-0.063	0.000	0.000	0.000	0.000
59	A	119	THR	0	-0.008	-0.011	13.402	-0.256	-0.256	0.000	0.000	0.000	0.000
60	A	120	GLN	0	0.039	0.020	13.838	-0.044	-0.044	0.000	0.000	0.000	0.000
61	A	121	GLN	0	-0.073	-0.017	11.370	-0.161	-0.161	0.000	0.000	0.000	0.000
62	A	122	LEU	0	0.028	0.023	8.421	-0.211	-0.211	0.000	0.000	0.000	0.000
63	A	123	ALA	0	0.018	0.001	9.107	-0.112	-0.112	0.000	0.000	0.000	0.000
64	A	124	LYS	1	0.882	0.954	10.477	1.220	1.220	0.000	0.000	0.000	0.000
65	A	125	ASN	0	-0.075	-0.048	5.381	0.150	0.150	0.000	0.000	0.000	0.000
66	A	126	LEU	0	-0.003	0.009	5.921	-0.035	-0.035	0.000	0.000	0.000	0.000
67	A	127	PHE	0	-0.085	-0.035	8.266	0.421	0.421	0.000	0.000	0.000	0.000
68	A	128	LEU	0	0.039	0.026	7.148	0.257	0.257	0.000	0.000	0.000	0.000
69	A	129	THR	0	0.007	0.010	8.373	0.418	0.418	0.000	0.000	0.000	0.000
70	A	130	ARG	1	0.993	0.979	9.866	-1.264	-1.264	0.000	0.000	0.000	0.000
71	A	131	GLU	-1	-0.891	-0.938	11.736	0.225	0.225	0.000	0.000	0.000	0.000
72	A	132	ARG	1	0.790	0.831	14.589	0.225	0.225	0.000	0.000	0.000	0.000
73	A	133	THR	0	0.089	0.042	17.009	-0.063	-0.063	0.000	0.000	0.000	0.000
74	A	134	LEU	0	0.055	0.025	19.790	-0.049	-0.049	0.000	0.000	0.000	0.000
75	A	135	GLU	-1	-0.864	-0.944	20.992	0.002	0.002	0.000	0.000	0.000	0.000
76	A	136	ARG	1	0.853	0.947	12.461	-0.268	-0.268	0.000	0.000	0.000	0.000
77	A	137	LYS	1	0.932	0.970	17.182	0.191	0.191	0.000	0.000	0.000	0.000
78	A	138	ILE	0	0.019	0.019	18.461	-0.064	-0.064	0.000	0.000	0.000	0.000
79	A	139	LYS	1	0.959	0.977	17.306	-0.085	-0.085	0.000	0.000	0.000	0.000
80	A	140	GLU	-1	-0.751	-0.855	13.723	-0.492	-0.492	0.000	0.000	0.000	0.000
81	A	141	ALA	0	0.011	0.006	16.103	-0.098	-0.098	0.000	0.000	0.000	0.000
82	A	142	LEU	0	-0.005	-0.008	19.173	-0.021	-0.021	0.000	0.000	0.000	0.000
83	A	143	LEU	0	0.000	0.008	13.048	-0.012	-0.012	0.000	0.000	0.000	0.000
84	A	144	ALA	0	0.028	-0.004	16.212	-0.054	-0.054	0.000	0.000	0.000	0.000
85	A	145	ILE	0	0.028	0.022	17.073	-0.018	-0.018	0.000	0.000	0.000	0.000
86	A	146	LYS	1	0.925	0.970	19.002	0.394	0.394	0.000	0.000	0.000	0.000
87	A	147	ILE	0	-0.005	-0.002	13.555	0.005	0.005	0.000	0.000	0.000	0.000
88	A	148	GLU	-1	-0.783	-0.881	17.632	-0.845	-0.845	0.000	0.000	0.000	0.000
89	A	149	ARG	1	0.866	0.950	20.140	0.388	0.388	0.000	0.000	0.000	0.000
90	A	150	THR	0	-0.094	-0.053	18.967	0.069	0.069	0.000	0.000	0.000	0.000
91	A	151	PHE	0	-0.025	-0.016	16.276	-0.013	-0.013	0.000	0.000	0.000	0.000
92	A	152	ASP	-1	-0.810	-0.906	19.568	-0.813	-0.813	0.000	0.000	0.000	0.000
93	A	153	LYS	1	0.841	0.897	18.977	0.643	0.643	0.000	0.000	0.000	0.000
94	A	154	LYS	1	1.017	1.006	18.120	0.641	0.641	0.000	0.000	0.000	0.000
95	A	155	LYS	1	0.932	0.983	15.106	1.106	1.106	0.000	0.000	0.000	0.000
96	A	156	ILE	0	-0.007	-0.001	14.381	-0.288	-0.288	0.000	0.000	0.000	0.000
97	A	157	MET	0	-0.005	0.004	13.337	-0.387	-0.387	0.000	0.000	0.000	0.000
98	A	158	GLU	-1	-0.785	-0.856	12.998	-1.819	-1.819	0.000	0.000	0.000	0.000
99	A	159	LEU	0	0.004	0.004	10.060	-0.465	-0.465	0.000	0.000	0.000	0.000
100	A	160	TYR	0	-0.036	-0.044	8.595	-1.090	-1.090	0.000	0.000	0.000	0.000
101	A	161	LEU	0	0.026	-0.001	8.881	-0.768	-0.768	0.000	0.000	0.000	0.000
102	A	162	ASN	0	-0.039	-0.020	7.667	-0.109	-0.109	0.000	0.000	0.000	0.000
103	A	163	GLN	0	-0.063	-0.017	4.181	-2.986	-2.920	-0.001	-0.009	-0.056	0.000
104	A	164	ILE	0	-0.006	0.007	4.409	-2.773	-2.611	-0.001	-0.016	-0.144	0.000
105	A	165	TYR	0	-0.005	0.016	5.275	0.198	0.198	0.000	0.000	0.000	0.000
106	A	166	LEU	0	-0.003	-0.004	7.108	0.984	0.984	0.000	0.000	0.000	0.000
107	A	167	GLY	0	0.017	0.003	8.992	0.498	0.498	0.000	0.000	0.000	0.000
108	A	168	SER	0	0.040	0.016	9.618	-0.150	-0.150	0.000	0.000	0.000	0.000
109	A	169	GLY	0	0.004	0.009	6.452	0.205	0.205	0.000	0.000	0.000	0.000
110	A	170	ALA	0	0.007	0.012	5.461	-0.008	-0.008	0.000	0.000	0.000	0.000
111	A	171	TYR	0	-0.059	-0.048	2.691	-5.754	-2.395	4.042	-2.255	-5.147	-0.024
112	A	172	GLY	0	0.046	0.037	4.802	0.115	0.110	-0.001	-0.010	0.016	0.000
113	A	173	VAL	0	0.017	-0.012	7.666	0.679	0.679	0.000	0.000	0.000	0.000
114	A	174	GLU	-1	-0.809	-0.902	9.523	-0.777	-0.777	0.000	0.000	0.000	0.000
115	A	175	ALA	0	0.025	0.000	6.182	0.417	0.417	0.000	0.000	0.000	0.000
116	A	176	ALA	0	0.002	0.000	8.185	0.453	0.453	0.000	0.000	0.000	0.000
117	A	177	ALA	0	0.014	0.013	10.647	0.287	0.287	0.000	0.000	0.000	0.000
118	A	178	GLN	0	-0.038	-0.004	10.624	0.362	0.362	0.000	0.000	0.000	0.000
119	A	179	VAL	0	-0.060	-0.034	8.897	0.162	0.162	0.000	0.000	0.000	0.000
120	A	180	TYR	0	-0.089	-0.064	12.120	0.190	0.190	0.000	0.000	0.000	0.000
121	A	181	PHE	0	0.003	-0.003	15.084	0.053	0.053	0.000	0.000	0.000	0.000
122	A	182	GLY	0	-0.002	0.018	15.864	0.050	0.050	0.000	0.000	0.000	0.000
123	A	183	LYS	1	0.861	0.929	16.274	0.562	0.562	0.000	0.000	0.000	0.000
124	A	184	HIS	1	0.855	0.936	14.444	0.475	0.475	0.000	0.000	0.000	0.000
125	A	185	VAL	0	0.040	-0.002	13.701	0.040	0.040	0.000	0.000	0.000	0.000
126	A	186	TRP	0	-0.021	-0.038	15.266	-0.009	-0.009	0.000	0.000	0.000	0.000
127	A	187	GLU	-1	-0.916	-0.960	18.666	-0.405	-0.405	0.000	0.000	0.000	0.000
128	A	188	LEU	0	-0.082	-0.025	15.916	0.027	0.027	0.000	0.000	0.000	0.000
129	A	189	SER	0	0.024	0.000	20.294	0.021	0.021	0.000	0.000	0.000	0.000
130	A	190	LEU	0	0.015	-0.005	22.275	-0.067	-0.067	0.000	0.000	0.000	0.000
131	A	191	ASP	-1	-0.858	-0.947	23.285	-0.546	-0.546	0.000	0.000	0.000	0.000
132	A	192	GLU	-1	-0.769	-0.847	19.461	-0.600	-0.600	0.000	0.000	0.000	0.000
133	A	193	ALA	0	-0.021	-0.013	18.655	-0.117	-0.117	0.000	0.000	0.000	0.000
134	A	194	ALA	0	-0.005	-0.016	18.672	-0.111	-0.111	0.000	0.000	0.000	0.000
135	A	195	LEU	0	-0.024	-0.003	17.898	-0.019	-0.019	0.000	0.000	0.000	0.000
136	A	196	LEU	0	0.029	0.011	13.560	-0.089	-0.089	0.000	0.000	0.000	0.000
137	A	197	ALA	0	0.039	0.027	15.162	-0.146	-0.146	0.000	0.000	0.000	0.000
138	A	198	ALA	0	-0.033	-0.012	17.045	0.020	0.020	0.000	0.000	0.000	0.000
139	A	199	LEU	0	-0.059	-0.026	13.522	0.075	0.075	0.000	0.000	0.000	0.000
140	A	200	PRO	0	0.014	0.019	12.123	0.040	0.040	0.000	0.000	0.000	0.000
141	A	201	LYS	1	0.897	0.958	12.959	0.644	0.644	0.000	0.000	0.000	0.000
142	A	202	ALA	0	-0.093	-0.067	14.789	0.152	0.152	0.000	0.000	0.000	0.000
143	A	203	PRO	0	0.058	0.038	10.940	0.162	0.162	0.000	0.000	0.000	0.000
144	A	204	ALA	0	0.039	0.025	13.777	0.074	0.074	0.000	0.000	0.000	0.000
145	A	205	LYS	1	0.908	0.959	15.721	0.439	0.439	0.000	0.000	0.000	0.000
146	A	206	TYR	0	0.026	-0.017	17.670	0.087	0.087	0.000	0.000	0.000	0.000
147	A	207	ASN	0	0.041	0.035	13.941	0.008	0.008	0.000	0.000	0.000	0.000
148	A	208	PRO	0	0.068	0.012	16.257	0.099	0.099	0.000	0.000	0.000	0.000
149	A	209	PHE	0	0.004	-0.007	14.171	0.047	0.047	0.000	0.000	0.000	0.000
150	A	210	TYR	0	-0.055	-0.028	14.814	0.041	0.041	0.000	0.000	0.000	0.000
151	A	211	HIS	0	-0.002	0.009	19.597	0.078	0.078	0.000	0.000	0.000	0.000
152	A	212	PRO	0	0.031	0.019	22.387	-0.051	-0.051	0.000	0.000	0.000	0.000
153	A	213	GLU	-1	-0.814	-0.898	23.455	-0.285	-0.285	0.000	0.000	0.000	0.000
154	A	214	ARG	1	0.826	0.901	22.014	0.283	0.283	0.000	0.000	0.000	0.000
155	A	215	ALA	0	-0.038	0.001	20.487	-0.034	-0.034	0.000	0.000	0.000	0.000
156	A	216	LEU	0	0.058	0.032	21.885	-0.046	-0.046	0.000	0.000	0.000	0.000
157	A	217	GLN	0	0.002	0.002	24.686	-0.028	-0.028	0.000	0.000	0.000	0.000
158	A	218	ARG	1	0.865	0.929	18.738	0.757	0.757	0.000	0.000	0.000	0.000
159	A	219	ARG	1	0.903	0.945	22.025	0.427	0.427	0.000	0.000	0.000	0.000
160	A	220	ASN	0	0.083	0.040	23.122	-0.042	-0.042	0.000	0.000	0.000	0.000
161	A	221	LEU	0	-0.066	-0.013	24.587	0.017	0.017	0.000	0.000	0.000	0.000
162	A	222	VAL	0	-0.014	-0.005	20.650	0.011	0.011	0.000	0.000	0.000	0.000
163	A	223	LEU	0	0.046	0.013	23.757	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	224	LYS	1	0.927	0.978	26.385	0.364	0.364	0.000	0.000	0.000	0.000
165	A	225	ARG	1	0.685	0.823	24.586	0.550	0.550	0.000	0.000	0.000	0.000
166	A	226	MET	0	0.003	0.009	23.707	-0.009	-0.009	0.000	0.000	0.000	0.000
167	A	227	LEU	0	0.015	0.020	26.643	0.014	0.014	0.000	0.000	0.000	0.000
168	A	228	GLU	-1	-0.913	-0.950	29.818	-0.385	-0.385	0.000	0.000	0.000	0.000
169	A	229	GLU	-1	-0.905	-0.943	26.104	-0.492	-0.492	0.000	0.000	0.000	0.000
170	A	230	GLY	0	0.006	0.016	29.336	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	231	TYR	0	-0.068	-0.040	24.866	-0.014	-0.014	0.000	0.000	0.000	0.000
172	A	232	ILE	0	-0.044	-0.012	27.317	-0.014	-0.014	0.000	0.000	0.000	0.000
173	A	233	THR	0	0.039	0.004	30.017	0.007	0.007	0.000	0.000	0.000	0.000
174	A	234	PRO	0	0.024	-0.006	33.181	-0.014	-0.014	0.000	0.000	0.000	0.000
175	A	235	GLU	-1	-0.864	-0.930	35.250	-0.285	-0.285	0.000	0.000	0.000	0.000
176	A	236	GLN	0	0.047	0.026	30.413	-0.009	-0.009	0.000	0.000	0.000	0.000
177	A	237	TYR	0	-0.016	-0.007	30.097	-0.013	-0.013	0.000	0.000	0.000	0.000
178	A	238	GLU	-1	-0.919	-0.970	31.489	-0.276	-0.276	0.000	0.000	0.000	0.000
179	A	239	GLU	-1	-0.892	-0.938	30.864	-0.307	-0.307	0.000	0.000	0.000	0.000
180	A	240	ALA	0	-0.004	-0.012	27.344	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	241	VAL	0	-0.091	-0.040	28.556	-0.013	-0.013	0.000	0.000	0.000	0.000
182	A	242	ASN	0	-0.048	-0.035	29.929	0.022	0.022	0.000	0.000	0.000	0.000
183	A	243	LYS	1	0.839	0.962	27.244	0.342	0.342	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:61:GLN)