FMO DATABASE

FMODB ID: K97G3

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2062844.30257
FMO2-HF: Nuclear repulsion	1990591.855896
FMO2-HF: Total energy	-72252.446674
FMO2-MP2: Total energy	-72468.916191

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.
-31.185	-23.128	11.01	-6.653	-12.412	0.007

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 : -0.007 / q_NPA : -0.010

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	0.929	0.964	2.266	-17.833	-14.640	4.711	-3.457	-4.446	0.029
4	A	64	PHE	0	0.070	0.039	5.387	0.195	0.346	-0.001	-0.007	-0.142	0.000
5	A	65	TYR	0	-0.049	-0.046	7.718	-0.993	-0.993	0.000	0.000	0.000	0.000
6	A	66	VAL	0	-0.046	-0.019	10.263	0.406	0.406	0.000	0.000	0.000	0.000
7	A	67	SER	0	-0.012	-0.022	13.285	-0.175	-0.175	0.000	0.000	0.000	0.000
8	A	68	ILE	0	0.016	-0.019	15.699	0.050	0.050	0.000	0.000	0.000	0.000
9	A	69	ASP	-1	-0.872	-0.909	17.183	-0.636	-0.636	0.000	0.000	0.000	0.000
10	A	70	LYS	1	0.907	0.965	17.073	0.682	0.682	0.000	0.000	0.000	0.000
11	A	71	ILE	0	-0.037	-0.014	13.741	-0.043	-0.043	0.000	0.000	0.000	0.000
12	A	72	PRO	0	0.037	0.021	17.872	0.044	0.044	0.000	0.000	0.000	0.000
13	A	73	GLU	-1	-0.878	-0.948	20.257	-0.461	-0.461	0.000	0.000	0.000	0.000
14	A	74	HIS	0	0.045	0.022	22.233	-0.027	-0.027	0.000	0.000	0.000	0.000
15	A	75	VAL	0	0.009	0.005	15.856	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	76	ILE	0	-0.010	-0.009	17.735	-0.044	-0.044	0.000	0.000	0.000	0.000
17	A	77	ASN	0	0.032	0.004	18.781	-0.019	-0.019	0.000	0.000	0.000	0.000
18	A	78	ALA	0	0.056	0.035	19.460	0.037	0.037	0.000	0.000	0.000	0.000
19	A	79	PHE	0	-0.019	-0.009	12.135	0.001	0.001	0.000	0.000	0.000	0.000
20	A	80	VAL	0	-0.031	-0.006	17.484	0.035	0.035	0.000	0.000	0.000	0.000
21	A	81	ALA	0	0.018	0.008	19.861	0.043	0.043	0.000	0.000	0.000	0.000
22	A	82	THR	0	-0.082	-0.047	18.604	0.068	0.068	0.000	0.000	0.000	0.000
23	A	83	GLU	-1	-0.854	-0.931	15.475	-0.408	-0.408	0.000	0.000	0.000	0.000
24	A	84	ASP	-1	-0.800	-0.898	18.511	-0.431	-0.431	0.000	0.000	0.000	0.000
25	A	85	ARG	1	0.917	0.955	20.226	0.228	0.228	0.000	0.000	0.000	0.000
26	A	86	ASN	0	-0.037	-0.029	23.369	0.002	0.002	0.000	0.000	0.000	0.000
27	A	87	PHE	0	-0.028	-0.003	17.327	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	88	TRP	0	0.025	-0.013	20.199	-0.027	-0.027	0.000	0.000	0.000	0.000
29	A	89	HIS	0	0.024	0.019	23.481	0.009	0.009	0.000	0.000	0.000	0.000
30	A	90	HIS	0	-0.074	-0.022	19.512	0.051	0.051	0.000	0.000	0.000	0.000
31	A	91	PHE	0	0.035	0.012	23.829	-0.018	-0.018	0.000	0.000	0.000	0.000
32	A	92	GLY	0	0.045	0.020	19.545	0.004	0.004	0.000	0.000	0.000	0.000
33	A	93	ILE	0	-0.054	-0.024	19.521	-0.007	-0.007	0.000	0.000	0.000	0.000
34	A	94	ASP	-1	-0.712	-0.856	22.220	-0.244	-0.244	0.000	0.000	0.000	0.000
35	A	95	PRO	0	0.008	-0.008	24.578	0.013	0.013	0.000	0.000	0.000	0.000
36	A	96	VAL	0	0.034	0.029	27.570	0.018	0.018	0.000	0.000	0.000	0.000
37	A	97	ALA	0	0.016	0.015	23.861	0.012	0.012	0.000	0.000	0.000	0.000
38	A	98	ILE	0	-0.012	-0.003	23.658	0.014	0.014	0.000	0.000	0.000	0.000
39	A	99	VAL	0	0.022	0.010	26.317	0.017	0.017	0.000	0.000	0.000	0.000
40	A	100	ARG	1	0.942	0.962	28.076	0.156	0.156	0.000	0.000	0.000	0.000
41	A	101	ALA	0	-0.004	-0.009	25.301	0.006	0.006	0.000	0.000	0.000	0.000
42	A	102	ALA	0	-0.002	0.001	27.341	0.014	0.014	0.000	0.000	0.000	0.000
43	A	103	ILE	0	-0.025	-0.033	30.329	0.009	0.009	0.000	0.000	0.000	0.000
44	A	104	VAL	0	-0.015	-0.007	29.607	0.005	0.005	0.000	0.000	0.000	0.000
45	A	105	ASN	0	-0.026	-0.003	27.950	0.011	0.011	0.000	0.000	0.000	0.000
46	A	106	TYR	0	0.043	0.012	30.365	0.004	0.004	0.000	0.000	0.000	0.000
47	A	107	ARG	1	0.887	0.948	33.969	0.082	0.082	0.000	0.000	0.000	0.000
48	A	108	ALA	0	0.012	0.016	31.116	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	109	GLY	0	0.032	0.021	31.941	0.003	0.003	0.000	0.000	0.000	0.000
50	A	110	ARG	1	0.923	0.967	28.995	0.009	0.009	0.000	0.000	0.000	0.000
51	A	111	ILE	0	-0.045	-0.029	24.089	0.007	0.007	0.000	0.000	0.000	0.000
52	A	112	ALA	0	0.028	0.019	26.411	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	113	GLN	0	-0.017	0.003	24.006	0.001	0.001	0.000	0.000	0.000	0.000
54	A	114	GLY	0	0.028	0.009	20.143	0.020	0.020	0.000	0.000	0.000	0.000
55	A	115	GLY	0	-0.026	-0.012	20.615	0.009	0.009	0.000	0.000	0.000	0.000
56	A	116	SER	0	-0.078	-0.031	16.987	0.023	0.023	0.000	0.000	0.000	0.000
57	A	117	THR	0	0.015	0.003	17.794	-0.052	-0.052	0.000	0.000	0.000	0.000
58	A	118	ILE	0	0.008	-0.001	13.523	-0.024	-0.024	0.000	0.000	0.000	0.000
59	A	119	THR	0	-0.038	-0.035	13.273	-0.137	-0.137	0.000	0.000	0.000	0.000
60	A	120	GLN	0	0.043	0.017	13.931	-0.022	-0.022	0.000	0.000	0.000	0.000
61	A	121	GLN	0	-0.074	-0.035	11.510	0.000	0.000	0.000	0.000	0.000	0.000
62	A	122	LEU	0	0.025	0.012	8.262	-0.094	-0.094	0.000	0.000	0.000	0.000
63	A	123	ALA	0	0.014	0.004	9.290	0.005	0.005	0.000	0.000	0.000	0.000
64	A	124	LYS	1	0.831	0.922	9.929	0.556	0.556	0.000	0.000	0.000	0.000
65	A	125	ASN	0	-0.042	-0.030	5.259	1.038	1.038	0.000	0.000	0.000	0.000
66	A	126	LEU	0	-0.003	0.012	6.138	0.047	0.047	0.000	0.000	0.000	0.000
67	A	127	PHE	0	-0.072	-0.027	8.597	0.107	0.107	0.000	0.000	0.000	0.000
68	A	128	LEU	0	0.034	0.020	7.799	0.363	0.363	0.000	0.000	0.000	0.000
69	A	129	THR	0	0.006	-0.006	8.757	0.396	0.396	0.000	0.000	0.000	0.000
70	A	130	ARG	1	0.991	0.992	9.040	-1.356	-1.356	0.000	0.000	0.000	0.000
71	A	131	GLU	-1	-0.794	-0.864	11.079	0.383	0.383	0.000	0.000	0.000	0.000
72	A	132	ARG	1	0.810	0.837	14.407	-0.211	-0.211	0.000	0.000	0.000	0.000
73	A	133	THR	0	0.077	0.040	16.948	-0.057	-0.057	0.000	0.000	0.000	0.000
74	A	134	LEU	0	0.034	0.016	19.960	-0.016	-0.016	0.000	0.000	0.000	0.000
75	A	135	GLU	-1	-0.805	-0.908	20.790	0.126	0.126	0.000	0.000	0.000	0.000
76	A	136	ARG	1	0.753	0.887	12.643	-0.478	-0.478	0.000	0.000	0.000	0.000
77	A	137	LYS	1	0.934	0.968	17.451	-0.119	-0.119	0.000	0.000	0.000	0.000
78	A	138	ILE	0	0.021	0.022	18.873	-0.045	-0.045	0.000	0.000	0.000	0.000
79	A	139	LYS	1	0.906	0.942	17.706	-0.175	-0.175	0.000	0.000	0.000	0.000
80	A	140	GLU	-1	-0.784	-0.867	13.769	0.005	0.005	0.000	0.000	0.000	0.000
81	A	141	ALA	0	0.019	0.008	16.212	-0.074	-0.074	0.000	0.000	0.000	0.000
82	A	142	LEU	0	-0.010	-0.006	19.273	-0.032	-0.032	0.000	0.000	0.000	0.000
83	A	143	LEU	0	-0.006	0.007	12.895	-0.023	-0.023	0.000	0.000	0.000	0.000
84	A	144	ALA	0	0.023	0.000	16.225	-0.061	-0.061	0.000	0.000	0.000	0.000
85	A	145	ILE	0	0.009	0.001	17.120	-0.028	-0.028	0.000	0.000	0.000	0.000
86	A	146	LYS	1	0.866	0.934	19.072	0.304	0.304	0.000	0.000	0.000	0.000
87	A	147	ILE	0	-0.002	0.004	13.405	-0.010	-0.010	0.000	0.000	0.000	0.000
88	A	148	GLU	-1	-0.707	-0.844	17.680	-0.518	-0.518	0.000	0.000	0.000	0.000
89	A	149	ARG	1	0.874	0.957	20.278	0.238	0.238	0.000	0.000	0.000	0.000
90	A	150	THR	0	-0.057	-0.033	19.090	0.051	0.051	0.000	0.000	0.000	0.000
91	A	151	PHE	0	-0.019	-0.009	16.044	-0.028	-0.028	0.000	0.000	0.000	0.000
92	A	152	ASP	-1	-0.754	-0.868	19.469	-0.590	-0.590	0.000	0.000	0.000	0.000
93	A	153	LYS	1	0.816	0.902	18.687	0.372	0.372	0.000	0.000	0.000	0.000
94	A	154	LYS	1	0.989	0.982	18.079	0.475	0.475	0.000	0.000	0.000	0.000
95	A	155	LYS	1	0.873	0.921	15.036	0.853	0.853	0.000	0.000	0.000	0.000
96	A	156	ILE	0	-0.008	-0.001	14.277	-0.203	-0.203	0.000	0.000	0.000	0.000
97	A	157	MET	0	-0.013	0.005	13.165	-0.228	-0.228	0.000	0.000	0.000	0.000
98	A	158	GLU	-1	-0.761	-0.843	12.659	-1.337	-1.337	0.000	0.000	0.000	0.000
99	A	159	LEU	0	0.018	0.015	10.152	-0.364	-0.364	0.000	0.000	0.000	0.000
100	A	160	TYR	0	-0.031	-0.020	8.546	-0.777	-0.777	0.000	0.000	0.000	0.000
101	A	161	LEU	0	0.052	0.007	8.505	-0.527	-0.527	0.000	0.000	0.000	0.000
102	A	162	ASN	0	-0.046	-0.022	7.882	-0.078	-0.078	0.000	0.000	0.000	0.000
103	A	163	GLN	0	-0.035	-0.012	3.739	-1.639	-1.499	0.000	-0.024	-0.116	0.000
104	A	164	ILE	0	-0.044	-0.005	3.901	-1.793	-1.540	0.000	-0.080	-0.173	0.000
105	A	165	TYR	0	-0.012	0.001	5.074	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	166	LEU	0	-0.011	-0.012	6.583	0.552	0.552	0.000	0.000	0.000	0.000
107	A	167	GLY	0	0.042	0.020	8.649	0.262	0.262	0.000	0.000	0.000	0.000
108	A	168	SER	0	0.006	0.002	9.393	-0.157	-0.157	0.000	0.000	0.000	0.000
109	A	169	GLY	0	0.017	0.020	6.360	0.131	0.131	0.000	0.000	0.000	0.000
110	A	170	ALA	0	-0.007	0.004	5.012	-0.547	-0.420	-0.001	-0.005	-0.121	0.000
111	A	171	TYR	0	-0.046	-0.043	2.635	-8.148	-3.959	6.302	-3.071	-7.420	-0.022
112	A	172	GLY	0	0.041	0.033	4.881	-0.121	-0.117	-0.001	-0.009	0.006	0.000
113	A	173	VAL	0	0.001	-0.027	7.637	0.522	0.522	0.000	0.000	0.000	0.000
114	A	174	GLU	-1	-0.770	-0.865	10.097	-0.581	-0.581	0.000	0.000	0.000	0.000
115	A	175	ALA	0	0.012	0.004	6.494	0.315	0.315	0.000	0.000	0.000	0.000
116	A	176	ALA	0	-0.004	-0.008	8.437	0.331	0.331	0.000	0.000	0.000	0.000
117	A	177	ALA	0	0.015	0.011	10.697	0.205	0.205	0.000	0.000	0.000	0.000
118	A	178	GLN	0	-0.046	-0.024	11.036	0.273	0.273	0.000	0.000	0.000	0.000
119	A	179	VAL	0	-0.066	-0.038	8.937	0.124	0.124	0.000	0.000	0.000	0.000
120	A	180	TYR	0	-0.067	-0.053	11.953	0.068	0.068	0.000	0.000	0.000	0.000
121	A	181	PHE	0	-0.001	-0.005	15.188	0.038	0.038	0.000	0.000	0.000	0.000
122	A	182	GLY	0	-0.002	0.021	15.954	0.038	0.038	0.000	0.000	0.000	0.000
123	A	183	LYS	1	0.775	0.880	16.240	0.374	0.374	0.000	0.000	0.000	0.000
124	A	184	HIS	1	0.855	0.887	14.576	0.346	0.346	0.000	0.000	0.000	0.000
125	A	185	VAL	0	0.006	-0.027	14.192	0.036	0.036	0.000	0.000	0.000	0.000
126	A	186	TRP	0	-0.032	-0.027	15.323	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	187	GLU	-1	-0.816	-0.870	19.032	-0.326	-0.326	0.000	0.000	0.000	0.000
128	A	188	LEU	0	-0.062	-0.013	16.178	0.026	0.026	0.000	0.000	0.000	0.000
129	A	189	SER	0	-0.002	-0.026	20.685	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	190	LEU	0	0.013	-0.003	22.494	-0.045	-0.045	0.000	0.000	0.000	0.000
131	A	191	ASP	-1	-0.769	-0.875	23.506	-0.318	-0.318	0.000	0.000	0.000	0.000
132	A	192	GLU	-1	-0.778	-0.855	19.552	-0.381	-0.381	0.000	0.000	0.000	0.000
133	A	193	ALA	0	-0.004	-0.004	18.750	-0.070	-0.070	0.000	0.000	0.000	0.000
134	A	194	ALA	0	0.017	-0.003	18.746	-0.064	-0.064	0.000	0.000	0.000	0.000
135	A	195	LEU	0	-0.025	-0.009	17.989	0.002	0.002	0.000	0.000	0.000	0.000
136	A	196	LEU	0	-0.014	-0.011	13.628	-0.047	-0.047	0.000	0.000	0.000	0.000
137	A	197	ALA	0	0.009	0.003	14.884	-0.084	-0.084	0.000	0.000	0.000	0.000
138	A	198	ALA	0	0.002	0.010	16.805	0.035	0.035	0.000	0.000	0.000	0.000
139	A	199	LEU	0	-0.013	0.016	13.228	0.074	0.074	0.000	0.000	0.000	0.000
140	A	200	PRO	0	0.021	0.002	11.636	0.088	0.088	0.000	0.000	0.000	0.000
141	A	201	LYS	1	0.910	0.966	12.399	0.284	0.284	0.000	0.000	0.000	0.000
142	A	202	ALA	0	-0.055	-0.041	14.689	0.108	0.108	0.000	0.000	0.000	0.000
143	A	203	PRO	0	0.045	0.039	10.685	0.068	0.068	0.000	0.000	0.000	0.000
144	A	204	ALA	0	0.026	0.012	13.668	0.008	0.008	0.000	0.000	0.000	0.000
145	A	205	LYS	1	0.889	0.951	15.301	0.092	0.092	0.000	0.000	0.000	0.000
146	A	206	TYR	0	0.032	0.002	17.268	0.032	0.032	0.000	0.000	0.000	0.000
147	A	207	ASN	0	0.055	0.036	13.766	-0.088	-0.088	0.000	0.000	0.000	0.000
148	A	208	PRO	0	0.062	0.016	16.137	0.057	0.057	0.000	0.000	0.000	0.000
149	A	209	PHE	0	-0.002	-0.004	13.713	0.024	0.024	0.000	0.000	0.000	0.000
150	A	210	TYR	0	-0.010	-0.006	14.653	0.012	0.012	0.000	0.000	0.000	0.000
151	A	211	HIS	0	-0.064	-0.016	19.126	0.043	0.043	0.000	0.000	0.000	0.000
152	A	212	PRO	0	0.071	0.034	21.720	-0.028	-0.028	0.000	0.000	0.000	0.000
153	A	213	GLU	-1	-0.784	-0.878	23.053	-0.092	-0.092	0.000	0.000	0.000	0.000
154	A	214	ARG	1	0.790	0.869	21.980	0.048	0.048	0.000	0.000	0.000	0.000
155	A	215	ALA	0	-0.017	0.003	20.106	-0.022	-0.022	0.000	0.000	0.000	0.000
156	A	216	LEU	0	0.038	0.029	21.446	-0.032	-0.032	0.000	0.000	0.000	0.000
157	A	217	GLN	0	-0.013	-0.001	24.649	-0.011	-0.011	0.000	0.000	0.000	0.000
158	A	218	ARG	1	0.753	0.854	17.165	0.386	0.386	0.000	0.000	0.000	0.000
159	A	219	ARG	1	0.841	0.915	22.107	0.230	0.230	0.000	0.000	0.000	0.000
160	A	220	ASN	0	0.062	0.022	23.101	-0.027	-0.027	0.000	0.000	0.000	0.000
161	A	221	LEU	0	-0.027	-0.005	24.475	0.006	0.006	0.000	0.000	0.000	0.000
162	A	222	VAL	0	-0.014	-0.008	20.285	0.003	0.003	0.000	0.000	0.000	0.000
163	A	223	LEU	0	0.034	0.015	23.632	-0.008	-0.008	0.000	0.000	0.000	0.000
164	A	224	LYS	1	0.889	0.932	26.403	0.182	0.182	0.000	0.000	0.000	0.000
165	A	225	ARG	1	0.661	0.796	24.313	0.294	0.294	0.000	0.000	0.000	0.000
166	A	226	MET	0	-0.018	-0.003	23.542	-0.008	-0.008	0.000	0.000	0.000	0.000
167	A	227	LEU	0	0.006	0.016	26.457	0.005	0.005	0.000	0.000	0.000	0.000
168	A	228	GLU	-1	-0.869	-0.908	29.111	-0.193	-0.193	0.000	0.000	0.000	0.000
169	A	229	GLU	-1	-0.841	-0.901	25.623	-0.265	-0.265	0.000	0.000	0.000	0.000
170	A	230	GLY	0	0.014	0.018	28.903	-0.006	-0.006	0.000	0.000	0.000	0.000
171	A	231	TYR	0	-0.042	-0.028	24.674	-0.012	-0.012	0.000	0.000	0.000	0.000
172	A	232	ILE	0	-0.041	-0.014	27.501	-0.013	-0.013	0.000	0.000	0.000	0.000
173	A	233	THR	0	-0.007	-0.028	30.311	0.006	0.006	0.000	0.000	0.000	0.000
174	A	234	PRO	0	0.031	0.000	33.231	-0.007	-0.007	0.000	0.000	0.000	0.000
175	A	235	GLU	-1	-0.795	-0.879	35.155	-0.174	-0.174	0.000	0.000	0.000	0.000
176	A	236	GLN	0	0.010	0.007	30.813	-0.009	-0.009	0.000	0.000	0.000	0.000
177	A	237	TYR	0	-0.023	-0.008	29.947	-0.016	-0.016	0.000	0.000	0.000	0.000
178	A	238	GLU	-1	-0.884	-0.955	31.367	-0.152	-0.152	0.000	0.000	0.000	0.000
179	A	239	GLU	-1	-0.816	-0.881	31.076	-0.184	-0.184	0.000	0.000	0.000	0.000
180	A	240	ALA	0	-0.022	-0.010	27.425	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	241	VAL	0	-0.038	-0.027	28.402	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	242	ASN	0	-0.025	-0.010	29.778	0.015	0.015	0.000	0.000	0.000	0.000
183	A	243	LYS	1	0.723	0.877	27.299	0.193	0.193	0.000	0.000	0.000	0.000

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