FMO DATABASE

FMODB ID: QY7VY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2062055.294852
FMO2-HF: Nuclear repulsion	1989803.514071
FMO2-HF: Total energy	-72251.780781
FMO2-MP2: Total energy	-72468.445862

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.
-32.968	-26.89	12.393	-6.981	-11.49	0.002

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 : -0.005

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	0.909	0.951	2.128	-21.048	-19.249	7.453	-4.305	-4.947	0.025
4	A	64	PHE	0	0.065	0.035	5.375	-0.226	-0.095	-0.001	-0.006	-0.123	0.000
5	A	65	TYR	0	-0.020	-0.024	7.759	-0.889	-0.889	0.000	0.000	0.000	0.000
6	A	66	VAL	0	-0.052	-0.030	9.875	0.461	0.461	0.000	0.000	0.000	0.000
7	A	67	SER	0	-0.015	-0.025	13.205	-0.186	-0.186	0.000	0.000	0.000	0.000
8	A	68	ILE	0	0.009	-0.028	15.398	0.037	0.037	0.000	0.000	0.000	0.000
9	A	69	ASP	-1	-0.873	-0.905	16.805	-0.684	-0.684	0.000	0.000	0.000	0.000
10	A	70	LYS	1	0.895	0.959	16.360	0.717	0.717	0.000	0.000	0.000	0.000
11	A	71	ILE	0	-0.059	-0.021	13.711	-0.036	-0.036	0.000	0.000	0.000	0.000
12	A	72	PRO	0	0.039	0.030	17.938	0.048	0.048	0.000	0.000	0.000	0.000
13	A	73	GLU	-1	-0.868	-0.949	19.978	-0.541	-0.541	0.000	0.000	0.000	0.000
14	A	74	HIS	0	0.037	0.016	22.382	-0.028	-0.028	0.000	0.000	0.000	0.000
15	A	75	VAL	0	0.009	0.001	15.960	-0.010	-0.010	0.000	0.000	0.000	0.000
16	A	76	ILE	0	0.005	0.000	17.417	-0.058	-0.058	0.000	0.000	0.000	0.000
17	A	77	ASN	0	0.027	0.005	18.739	-0.033	-0.033	0.000	0.000	0.000	0.000
18	A	78	ALA	0	0.043	0.028	19.478	0.031	0.031	0.000	0.000	0.000	0.000
19	A	79	PHE	0	-0.012	-0.018	12.505	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	80	VAL	0	-0.016	0.003	17.760	0.020	0.020	0.000	0.000	0.000	0.000
21	A	81	ALA	0	0.024	0.014	19.957	0.044	0.044	0.000	0.000	0.000	0.000
22	A	82	THR	0	-0.082	-0.046	19.035	0.081	0.081	0.000	0.000	0.000	0.000
23	A	83	GLU	-1	-0.884	-0.959	15.468	-0.653	-0.653	0.000	0.000	0.000	0.000
24	A	84	ASP	-1	-0.773	-0.870	18.276	-0.604	-0.604	0.000	0.000	0.000	0.000
25	A	85	ARG	1	0.907	0.953	20.157	0.326	0.326	0.000	0.000	0.000	0.000
26	A	86	ASN	0	-0.023	-0.025	23.367	0.016	0.016	0.000	0.000	0.000	0.000
27	A	87	PHE	0	-0.041	0.002	17.146	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	88	TRP	0	0.029	-0.013	20.253	-0.032	-0.032	0.000	0.000	0.000	0.000
29	A	89	HIS	0	0.007	0.008	23.512	0.019	0.019	0.000	0.000	0.000	0.000
30	A	90	HIS	0	-0.078	-0.023	19.490	0.057	0.057	0.000	0.000	0.000	0.000
31	A	91	PHE	0	0.048	0.017	23.466	-0.019	-0.019	0.000	0.000	0.000	0.000
32	A	92	GLY	0	0.047	0.014	19.445	0.003	0.003	0.000	0.000	0.000	0.000
33	A	93	ILE	0	-0.064	-0.019	19.545	-0.015	-0.015	0.000	0.000	0.000	0.000
34	A	94	ASP	-1	-0.734	-0.871	22.188	-0.344	-0.344	0.000	0.000	0.000	0.000
35	A	95	PRO	0	0.020	0.000	24.276	0.015	0.015	0.000	0.000	0.000	0.000
36	A	96	VAL	0	0.067	0.034	27.534	0.017	0.017	0.000	0.000	0.000	0.000
37	A	97	ALA	0	0.008	0.015	24.068	0.016	0.016	0.000	0.000	0.000	0.000
38	A	98	ILE	0	0.003	-0.007	24.254	0.009	0.009	0.000	0.000	0.000	0.000
39	A	99	VAL	0	0.019	0.011	26.252	0.022	0.022	0.000	0.000	0.000	0.000
40	A	100	ARG	1	0.936	0.958	28.476	0.222	0.222	0.000	0.000	0.000	0.000
41	A	101	ALA	0	-0.007	-0.019	25.217	0.005	0.005	0.000	0.000	0.000	0.000
42	A	102	ALA	0	0.001	0.005	27.248	0.015	0.015	0.000	0.000	0.000	0.000
43	A	103	ILE	0	-0.016	-0.023	29.953	0.014	0.014	0.000	0.000	0.000	0.000
44	A	104	VAL	0	-0.080	-0.026	29.560	0.011	0.011	0.000	0.000	0.000	0.000
45	A	105	ASN	0	0.039	0.022	27.967	0.008	0.008	0.000	0.000	0.000	0.000
46	A	106	TYR	0	0.046	0.012	30.610	0.005	0.005	0.000	0.000	0.000	0.000
47	A	107	ARG	1	0.880	0.952	34.044	0.132	0.132	0.000	0.000	0.000	0.000
48	A	108	ALA	0	-0.002	0.000	31.144	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	109	GLY	0	0.038	0.037	31.896	0.000	0.000	0.000	0.000	0.000	0.000
50	A	110	ARG	1	0.910	0.939	29.082	0.073	0.073	0.000	0.000	0.000	0.000
51	A	111	ILE	0	-0.047	-0.027	24.513	0.002	0.002	0.000	0.000	0.000	0.000
52	A	112	ALA	0	0.035	0.022	26.409	0.002	0.002	0.000	0.000	0.000	0.000
53	A	113	GLN	0	-0.051	-0.004	24.301	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	114	GLY	0	0.055	0.028	20.525	0.014	0.014	0.000	0.000	0.000	0.000
55	A	115	GLY	0	-0.029	-0.011	21.061	0.014	0.014	0.000	0.000	0.000	0.000
56	A	116	SER	0	-0.097	-0.047	16.599	0.003	0.003	0.000	0.000	0.000	0.000
57	A	117	THR	0	0.032	0.026	17.963	-0.053	-0.053	0.000	0.000	0.000	0.000
58	A	118	ILE	0	0.018	-0.011	13.438	-0.040	-0.040	0.000	0.000	0.000	0.000
59	A	119	THR	0	-0.034	-0.040	13.263	-0.188	-0.188	0.000	0.000	0.000	0.000
60	A	120	GLN	0	0.044	0.025	13.748	-0.039	-0.039	0.000	0.000	0.000	0.000
61	A	121	GLN	0	-0.094	-0.034	11.252	-0.089	-0.089	0.000	0.000	0.000	0.000
62	A	122	LEU	0	0.040	0.022	8.306	-0.132	-0.132	0.000	0.000	0.000	0.000
63	A	123	ALA	0	0.018	0.000	9.050	-0.090	-0.090	0.000	0.000	0.000	0.000
64	A	124	LYS	1	0.875	0.956	9.978	0.929	0.929	0.000	0.000	0.000	0.000
65	A	125	ASN	0	-0.064	-0.044	5.384	0.509	0.509	0.000	0.000	0.000	0.000
66	A	126	LEU	0	-0.020	-0.001	5.969	-0.052	-0.052	0.000	0.000	0.000	0.000
67	A	127	PHE	0	-0.082	-0.032	8.317	0.233	0.233	0.000	0.000	0.000	0.000
68	A	128	LEU	0	0.029	0.023	7.616	0.277	0.277	0.000	0.000	0.000	0.000
69	A	129	THR	0	0.017	-0.002	8.539	0.442	0.442	0.000	0.000	0.000	0.000
70	A	130	ARG	1	0.987	0.975	9.619	-1.151	-1.151	0.000	0.000	0.000	0.000
71	A	131	GLU	-1	-0.827	-0.870	11.652	0.267	0.267	0.000	0.000	0.000	0.000
72	A	132	ARG	1	0.818	0.837	14.305	0.037	0.037	0.000	0.000	0.000	0.000
73	A	133	THR	0	0.064	0.028	17.069	-0.053	-0.053	0.000	0.000	0.000	0.000
74	A	134	LEU	0	0.046	0.022	19.836	-0.030	-0.030	0.000	0.000	0.000	0.000
75	A	135	GLU	-1	-0.797	-0.905	20.890	0.029	0.029	0.000	0.000	0.000	0.000
76	A	136	ARG	1	0.798	0.908	12.337	-0.298	-0.298	0.000	0.000	0.000	0.000
77	A	137	LYS	1	0.925	0.967	17.221	0.030	0.030	0.000	0.000	0.000	0.000
78	A	138	ILE	0	0.013	0.012	18.474	-0.052	-0.052	0.000	0.000	0.000	0.000
79	A	139	LYS	1	0.902	0.938	17.627	-0.069	-0.069	0.000	0.000	0.000	0.000
80	A	140	GLU	-1	-0.764	-0.846	13.551	-0.249	-0.249	0.000	0.000	0.000	0.000
81	A	141	ALA	0	0.009	0.001	16.107	-0.082	-0.082	0.000	0.000	0.000	0.000
82	A	142	LEU	0	-0.009	-0.007	19.147	-0.022	-0.022	0.000	0.000	0.000	0.000
83	A	143	LEU	0	0.000	0.010	12.924	-0.016	-0.016	0.000	0.000	0.000	0.000
84	A	144	ALA	0	0.031	0.001	16.108	-0.051	-0.051	0.000	0.000	0.000	0.000
85	A	145	ILE	0	0.023	0.015	17.017	-0.019	-0.019	0.000	0.000	0.000	0.000
86	A	146	LYS	1	0.913	0.969	19.019	0.359	0.359	0.000	0.000	0.000	0.000
87	A	147	ILE	0	0.003	-0.004	13.303	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	148	GLU	-1	-0.758	-0.860	17.572	-0.661	-0.661	0.000	0.000	0.000	0.000
89	A	149	ARG	1	0.891	0.960	20.047	0.320	0.320	0.000	0.000	0.000	0.000
90	A	150	THR	0	-0.099	-0.049	18.924	0.050	0.050	0.000	0.000	0.000	0.000
91	A	151	PHE	0	-0.019	-0.014	15.813	-0.017	-0.017	0.000	0.000	0.000	0.000
92	A	152	ASP	-1	-0.789	-0.896	19.465	-0.677	-0.677	0.000	0.000	0.000	0.000
93	A	153	LYS	1	0.823	0.892	18.859	0.487	0.487	0.000	0.000	0.000	0.000
94	A	154	LYS	1	1.005	1.000	18.037	0.517	0.517	0.000	0.000	0.000	0.000
95	A	155	LYS	1	0.878	0.937	14.813	0.960	0.960	0.000	0.000	0.000	0.000
96	A	156	ILE	0	0.003	0.004	14.224	-0.235	-0.235	0.000	0.000	0.000	0.000
97	A	157	MET	0	-0.010	0.003	13.183	-0.293	-0.293	0.000	0.000	0.000	0.000
98	A	158	GLU	-1	-0.763	-0.841	12.548	-1.506	-1.506	0.000	0.000	0.000	0.000
99	A	159	LEU	0	0.008	0.008	9.923	-0.377	-0.377	0.000	0.000	0.000	0.000
100	A	160	TYR	0	-0.030	-0.033	8.508	-0.876	-0.876	0.000	0.000	0.000	0.000
101	A	161	LEU	0	0.043	0.004	8.822	-0.560	-0.560	0.000	0.000	0.000	0.000
102	A	162	ASN	0	-0.046	-0.024	7.629	-0.035	-0.035	0.000	0.000	0.000	0.000
103	A	163	GLN	0	-0.055	-0.022	4.147	-1.999	-1.894	-0.001	-0.014	-0.090	0.000
104	A	164	ILE	0	-0.031	-0.002	4.269	-1.684	-1.528	-0.001	-0.022	-0.134	0.000
105	A	165	TYR	0	-0.018	0.004	5.369	0.099	0.099	0.000	0.000	0.000	0.000
106	A	166	LEU	0	-0.002	-0.003	6.936	0.647	0.647	0.000	0.000	0.000	0.000
107	A	167	GLY	0	0.037	0.020	8.926	0.304	0.304	0.000	0.000	0.000	0.000
108	A	168	SER	0	0.051	0.010	9.579	-0.104	-0.104	0.000	0.000	0.000	0.000
109	A	169	GLY	0	-0.007	0.004	6.356	0.121	0.121	0.000	0.000	0.000	0.000
110	A	170	ALA	0	0.002	0.009	5.475	-0.093	-0.093	0.000	0.000	0.000	0.000
111	A	171	TYR	0	-0.049	-0.047	2.651	-6.821	-2.944	4.944	-2.622	-6.199	-0.023
112	A	172	GLY	0	0.050	0.040	4.765	-0.159	-0.149	-0.001	-0.012	0.003	0.000
113	A	173	VAL	0	0.017	-0.014	7.705	0.556	0.556	0.000	0.000	0.000	0.000
114	A	174	GLU	-1	-0.772	-0.864	9.698	-0.561	-0.561	0.000	0.000	0.000	0.000
115	A	175	ALA	0	0.015	-0.004	6.189	0.347	0.347	0.000	0.000	0.000	0.000
116	A	176	ALA	0	-0.007	-0.003	8.187	0.361	0.361	0.000	0.000	0.000	0.000
117	A	177	ALA	0	0.021	0.015	10.663	0.218	0.218	0.000	0.000	0.000	0.000
118	A	178	GLN	0	-0.067	-0.025	10.917	0.300	0.300	0.000	0.000	0.000	0.000
119	A	179	VAL	0	-0.057	-0.034	8.963	0.127	0.127	0.000	0.000	0.000	0.000
120	A	180	TYR	0	-0.089	-0.058	11.825	0.143	0.143	0.000	0.000	0.000	0.000
121	A	181	PHE	0	0.003	-0.004	15.095	0.036	0.036	0.000	0.000	0.000	0.000
122	A	182	GLY	0	-0.016	0.014	15.863	0.032	0.032	0.000	0.000	0.000	0.000
123	A	183	LYS	1	0.811	0.898	16.277	0.401	0.401	0.000	0.000	0.000	0.000
124	A	184	HIS	1	0.850	0.896	14.667	0.326	0.326	0.000	0.000	0.000	0.000
125	A	185	VAL	0	0.031	-0.015	13.722	0.028	0.028	0.000	0.000	0.000	0.000
126	A	186	TRP	0	-0.016	-0.027	15.108	-0.014	-0.014	0.000	0.000	0.000	0.000
127	A	187	GLU	-1	-0.849	-0.901	18.667	-0.315	-0.315	0.000	0.000	0.000	0.000
128	A	188	LEU	0	-0.066	-0.017	15.848	0.025	0.025	0.000	0.000	0.000	0.000
129	A	189	SER	0	0.005	-0.020	20.304	0.000	0.000	0.000	0.000	0.000	0.000
130	A	190	LEU	0	0.009	-0.002	22.295	-0.047	-0.047	0.000	0.000	0.000	0.000
131	A	191	ASP	-1	-0.808	-0.906	23.257	-0.367	-0.367	0.000	0.000	0.000	0.000
132	A	192	GLU	-1	-0.784	-0.853	19.433	-0.413	-0.413	0.000	0.000	0.000	0.000
133	A	193	ALA	0	-0.023	-0.017	18.633	-0.081	-0.081	0.000	0.000	0.000	0.000
134	A	194	ALA	0	-0.002	-0.017	18.647	-0.077	-0.077	0.000	0.000	0.000	0.000
135	A	195	LEU	0	-0.013	-0.004	17.934	-0.008	-0.008	0.000	0.000	0.000	0.000
136	A	196	LEU	0	0.030	0.013	13.568	-0.052	-0.052	0.000	0.000	0.000	0.000
137	A	197	ALA	0	0.034	0.024	15.129	-0.090	-0.090	0.000	0.000	0.000	0.000
138	A	198	ALA	0	-0.007	-0.003	17.044	0.022	0.022	0.000	0.000	0.000	0.000
139	A	199	LEU	0	-0.031	-0.002	13.450	0.071	0.071	0.000	0.000	0.000	0.000
140	A	200	PRO	0	0.020	0.020	11.956	0.073	0.073	0.000	0.000	0.000	0.000
141	A	201	LYS	1	0.908	0.963	12.822	0.400	0.400	0.000	0.000	0.000	0.000
142	A	202	ALA	0	-0.076	-0.056	14.677	0.114	0.114	0.000	0.000	0.000	0.000
143	A	203	PRO	0	0.053	0.037	10.787	0.090	0.090	0.000	0.000	0.000	0.000
144	A	204	ALA	0	0.027	0.022	13.705	0.035	0.035	0.000	0.000	0.000	0.000
145	A	205	LYS	1	0.894	0.952	15.678	0.206	0.206	0.000	0.000	0.000	0.000
146	A	206	TYR	0	0.033	-0.012	17.590	0.046	0.046	0.000	0.000	0.000	0.000
147	A	207	ASN	0	0.048	0.040	14.037	-0.066	-0.066	0.000	0.000	0.000	0.000
148	A	208	PRO	0	0.059	0.010	16.194	0.064	0.064	0.000	0.000	0.000	0.000
149	A	209	PHE	0	-0.010	-0.008	13.752	0.031	0.031	0.000	0.000	0.000	0.000
150	A	210	TYR	0	-0.047	-0.027	14.828	0.018	0.018	0.000	0.000	0.000	0.000
151	A	211	HIS	0	-0.006	0.012	19.496	0.052	0.052	0.000	0.000	0.000	0.000
152	A	212	PRO	0	0.041	0.028	22.290	-0.034	-0.034	0.000	0.000	0.000	0.000
153	A	213	GLU	-1	-0.782	-0.873	23.362	-0.135	-0.135	0.000	0.000	0.000	0.000
154	A	214	ARG	1	0.797	0.867	22.193	0.104	0.104	0.000	0.000	0.000	0.000
155	A	215	ALA	0	-0.044	-0.004	20.340	-0.026	-0.026	0.000	0.000	0.000	0.000
156	A	216	LEU	0	0.052	0.029	21.810	-0.036	-0.036	0.000	0.000	0.000	0.000
157	A	217	GLN	0	0.008	0.004	24.615	-0.016	-0.016	0.000	0.000	0.000	0.000
158	A	218	ARG	1	0.782	0.875	17.605	0.517	0.517	0.000	0.000	0.000	0.000
159	A	219	ARG	1	0.879	0.936	22.000	0.271	0.271	0.000	0.000	0.000	0.000
160	A	220	ASN	0	0.058	0.024	23.073	-0.034	-0.034	0.000	0.000	0.000	0.000
161	A	221	LEU	0	-0.036	-0.003	24.492	0.009	0.009	0.000	0.000	0.000	0.000
162	A	222	VAL	0	-0.029	-0.007	20.344	0.003	0.003	0.000	0.000	0.000	0.000
163	A	223	LEU	0	0.047	0.014	23.628	-0.008	-0.008	0.000	0.000	0.000	0.000
164	A	224	LYS	1	0.900	0.951	26.425	0.242	0.242	0.000	0.000	0.000	0.000
165	A	225	ARG	1	0.665	0.811	24.489	0.379	0.379	0.000	0.000	0.000	0.000
166	A	226	MET	0	-0.003	0.008	23.485	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	227	LEU	0	0.007	0.018	26.601	0.008	0.008	0.000	0.000	0.000	0.000
168	A	228	GLU	-1	-0.877	-0.922	29.533	-0.259	-0.259	0.000	0.000	0.000	0.000
169	A	229	GLU	-1	-0.857	-0.916	25.924	-0.344	-0.344	0.000	0.000	0.000	0.000
170	A	230	GLY	0	0.017	0.021	29.147	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	231	TYR	0	-0.065	-0.038	24.870	-0.015	-0.015	0.000	0.000	0.000	0.000
172	A	232	ILE	0	-0.037	-0.009	27.310	-0.010	-0.010	0.000	0.000	0.000	0.000
173	A	233	THR	0	-0.006	-0.036	30.074	0.006	0.006	0.000	0.000	0.000	0.000
174	A	234	PRO	0	0.046	0.005	33.258	-0.008	-0.008	0.000	0.000	0.000	0.000
175	A	235	GLU	-1	-0.836	-0.890	35.284	-0.204	-0.204	0.000	0.000	0.000	0.000
176	A	236	GLN	0	0.036	0.011	30.652	-0.010	-0.010	0.000	0.000	0.000	0.000
177	A	237	TYR	0	-0.022	-0.007	30.147	-0.017	-0.017	0.000	0.000	0.000	0.000
178	A	238	GLU	-1	-0.900	-0.960	31.454	-0.185	-0.185	0.000	0.000	0.000	0.000
179	A	239	GLU	-1	-0.823	-0.883	30.940	-0.209	-0.209	0.000	0.000	0.000	0.000
180	A	240	ALA	0	-0.016	-0.013	27.328	0.000	0.000	0.000	0.000	0.000	0.000
181	A	241	VAL	0	-0.052	-0.025	28.506	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	242	ASN	0	-0.017	-0.021	29.880	0.017	0.017	0.000	0.000	0.000	0.000
183	A	243	LYS	1	0.729	0.889	27.304	0.228	0.228	0.000	0.000	0.000	0.000

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