FMO DATABASE

FMODB ID: 4967N

Calculation Name: 3NWJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3NWJ

Chain ID: A

ChEMBL ID:

UniProt ID: Q8GY88

Base Structure: X-ray

Registration Date: 2023-06-22

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	194
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2135887.465642
FMO2-HF: Nuclear repulsion	2059475.426071
FMO2-HF: Total energy	-76412.039571
FMO2-MP2: Total energy	-76633.672857

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:82:GLN)

Summations of interaction energy for fragment #1(A:82: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.
-13.04	-7.15	1.844	-2.933	-4.801	0.007

Interaction energy analysis for fragmet #1(A:82:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.074 / q_NPA : 0.019

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	84	ILE	0	0.030	0.009	3.019	-5.230	-1.814	0.299	-1.738	-1.977	0.009
4	A	85	LEU	0	0.019	0.018	2.313	-3.665	-1.920	1.516	-1.023	-2.239	-0.002
5	A	86	LYS	1	0.957	0.984	3.948	-1.061	-0.693	0.002	-0.073	-0.296	0.000
6	A	87	LYS	1	0.973	0.987	6.403	-0.607	-0.607	0.000	0.000	0.000	0.000
7	A	88	LYS	1	0.934	0.972	6.857	0.012	0.012	0.000	0.000	0.000	0.000
8	A	89	ALA	0	-0.011	0.008	8.067	-0.032	-0.032	0.000	0.000	0.000	0.000
9	A	90	GLU	-1	-0.986	-1.006	9.887	0.246	0.246	0.000	0.000	0.000	0.000
10	A	91	GLU	-1	-0.875	-0.947	11.689	-0.002	-0.002	0.000	0.000	0.000	0.000
11	A	92	VAL	0	0.015	0.028	12.149	-0.016	-0.016	0.000	0.000	0.000	0.000
12	A	93	LYS	1	0.893	0.945	14.223	-0.110	-0.110	0.000	0.000	0.000	0.000
13	A	94	PRO	0	-0.026	-0.018	16.224	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	95	TYR	0	0.061	0.057	17.385	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	96	LEU	0	-0.026	-0.015	15.955	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	97	ASN	0	-0.020	0.003	19.773	0.007	0.007	0.000	0.000	0.000	0.000
17	A	98	GLY	0	-0.010	-0.015	20.674	0.002	0.002	0.000	0.000	0.000	0.000
18	A	99	ARG	1	0.964	0.990	21.684	0.018	0.018	0.000	0.000	0.000	0.000
19	A	100	SER	0	0.007	0.000	20.289	0.005	0.005	0.000	0.000	0.000	0.000
20	A	101	MET	0	-0.021	-0.001	13.608	-0.016	-0.016	0.000	0.000	0.000	0.000
21	A	102	TYR	0	0.020	0.007	19.198	0.014	0.014	0.000	0.000	0.000	0.000
22	A	103	LEU	0	-0.014	-0.005	14.625	-0.016	-0.016	0.000	0.000	0.000	0.000
23	A	104	VAL	0	0.019	0.012	19.193	0.019	0.019	0.000	0.000	0.000	0.000
24	A	105	GLY	0	0.087	0.022	20.900	-0.024	-0.024	0.000	0.000	0.000	0.000
25	A	106	MET	0	0.032	0.037	22.664	0.022	0.022	0.000	0.000	0.000	0.000
26	A	107	MET	0	-0.006	-0.011	23.265	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	108	GLY	0	0.077	0.044	22.221	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	109	SER	0	-0.010	-0.009	19.544	-0.022	-0.022	0.000	0.000	0.000	0.000
29	A	110	GLY	0	0.025	0.008	16.289	-0.032	-0.032	0.000	0.000	0.000	0.000
30	A	111	LYS	1	0.843	0.921	15.366	0.077	0.077	0.000	0.000	0.000	0.000
31	A	112	THR	0	0.044	0.019	16.102	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	113	THR	0	0.004	-0.004	11.688	0.048	0.048	0.000	0.000	0.000	0.000
33	A	114	VAL	0	0.029	0.020	11.068	0.013	0.013	0.000	0.000	0.000	0.000
34	A	115	GLY	0	0.067	0.030	11.409	-0.012	-0.012	0.000	0.000	0.000	0.000
35	A	116	LYS	1	0.924	0.969	12.560	-0.133	-0.133	0.000	0.000	0.000	0.000
36	A	117	ILE	0	-0.030	-0.003	6.346	0.081	0.081	0.000	0.000	0.000	0.000
37	A	118	MET	0	0.012	-0.006	8.488	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	119	ALA	0	0.006	0.010	10.467	0.031	0.031	0.000	0.000	0.000	0.000
39	A	120	ARG	1	0.974	0.981	7.755	-0.811	-0.811	0.000	0.000	0.000	0.000
40	A	121	SER	0	-0.087	-0.039	6.611	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	122	LEU	0	0.004	0.007	8.476	0.032	0.032	0.000	0.000	0.000	0.000
42	A	123	GLY	0	-0.020	0.004	11.730	0.024	0.024	0.000	0.000	0.000	0.000
43	A	124	TYR	0	-0.041	-0.021	13.571	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	125	THR	0	0.013	0.015	15.306	0.032	0.032	0.000	0.000	0.000	0.000
45	A	126	PHE	0	0.020	-0.003	15.306	-0.019	-0.019	0.000	0.000	0.000	0.000
46	A	127	PHE	0	-0.002	-0.015	17.356	0.022	0.022	0.000	0.000	0.000	0.000
47	A	128	ASP	-1	-0.856	-0.920	20.400	0.004	0.004	0.000	0.000	0.000	0.000
48	A	129	CYS	0	-0.011	-0.008	21.837	0.007	0.007	0.000	0.000	0.000	0.000
49	A	130	ASP	-1	-0.839	-0.933	25.217	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	131	THR	0	-0.005	-0.018	23.745	0.010	0.010	0.000	0.000	0.000	0.000
51	A	132	LEU	0	-0.061	-0.030	25.040	0.007	0.007	0.000	0.000	0.000	0.000
52	A	133	ILE	0	-0.017	-0.002	27.490	0.002	0.002	0.000	0.000	0.000	0.000
53	A	134	GLU	-1	-0.952	-0.981	28.098	0.040	0.040	0.000	0.000	0.000	0.000
54	A	135	GLN	0	-0.048	-0.026	25.781	0.003	0.003	0.000	0.000	0.000	0.000
55	A	136	ALA	0	-0.055	-0.027	30.941	0.002	0.002	0.000	0.000	0.000	0.000
56	A	137	MET	0	-0.060	-0.014	33.289	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	138	LYS	1	0.943	0.965	34.104	-0.069	-0.069	0.000	0.000	0.000	0.000
58	A	139	GLY	0	-0.006	0.001	37.866	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	140	THR	0	0.000	0.020	38.536	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	141	SER	0	0.032	0.022	35.444	0.002	0.002	0.000	0.000	0.000	0.000
61	A	142	VAL	0	0.053	0.008	31.997	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	143	ALA	0	0.015	0.001	35.266	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	144	GLU	-1	-0.828	-0.912	37.016	0.022	0.022	0.000	0.000	0.000	0.000
64	A	145	ILE	0	-0.037	-0.015	37.681	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	146	PHE	0	-0.043	-0.037	34.387	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	147	GLU	-1	-0.957	-0.964	39.525	0.005	0.005	0.000	0.000	0.000	0.000
67	A	148	HIS	0	-0.056	-0.031	42.544	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	149	PHE	0	-0.034	-0.033	42.140	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	150	GLY	0	0.032	0.042	41.407	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	151	GLU	-1	-0.901	-0.978	36.153	-0.030	-0.030	0.000	0.000	0.000	0.000
71	A	152	SER	0	-0.016	-0.009	37.651	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	153	VAL	0	0.066	0.033	39.446	0.001	0.001	0.000	0.000	0.000	0.000
73	A	154	PHE	0	0.013	0.008	30.260	0.002	0.002	0.000	0.000	0.000	0.000
74	A	155	ARG	1	0.777	0.883	31.632	0.028	0.028	0.000	0.000	0.000	0.000
75	A	156	GLU	-1	-0.923	-0.959	34.933	0.001	0.001	0.000	0.000	0.000	0.000
76	A	157	LYS	1	1.000	1.015	34.315	-0.017	-0.017	0.000	0.000	0.000	0.000
77	A	158	GLU	-1	-0.824	-0.919	29.104	-0.020	-0.020	0.000	0.000	0.000	0.000
78	A	159	THR	0	-0.048	-0.023	31.096	0.000	0.000	0.000	0.000	0.000	0.000
79	A	160	GLU	-1	-0.969	-0.986	32.919	0.018	0.018	0.000	0.000	0.000	0.000
80	A	161	ALA	0	0.007	-0.003	29.072	0.005	0.005	0.000	0.000	0.000	0.000
81	A	162	LEU	0	0.003	-0.013	26.360	0.004	0.004	0.000	0.000	0.000	0.000
82	A	163	LYS	1	0.910	0.962	29.231	-0.014	-0.014	0.000	0.000	0.000	0.000
83	A	164	LYS	1	0.929	0.971	29.743	-0.059	-0.059	0.000	0.000	0.000	0.000
84	A	165	LEU	0	-0.002	-0.015	24.254	0.004	0.004	0.000	0.000	0.000	0.000
85	A	166	SER	0	-0.051	-0.014	26.709	0.002	0.002	0.000	0.000	0.000	0.000
86	A	167	LEU	0	-0.030	-0.015	28.160	0.000	0.000	0.000	0.000	0.000	0.000
87	A	168	MET	0	-0.046	-0.018	29.576	0.001	0.001	0.000	0.000	0.000	0.000
88	A	169	TYR	0	-0.044	-0.013	24.215	0.006	0.006	0.000	0.000	0.000	0.000
89	A	170	HIS	0	0.062	0.033	24.097	-0.012	-0.012	0.000	0.000	0.000	0.000
90	A	171	GLN	0	-0.055	-0.029	19.190	0.019	0.019	0.000	0.000	0.000	0.000
91	A	172	VAL	0	-0.001	0.011	18.990	0.018	0.018	0.000	0.000	0.000	0.000
92	A	173	VAL	0	-0.037	-0.015	14.396	-0.020	-0.020	0.000	0.000	0.000	0.000
93	A	174	VAL	0	0.011	0.006	17.715	0.020	0.020	0.000	0.000	0.000	0.000
94	A	175	SER	0	-0.005	0.028	18.532	-0.020	-0.020	0.000	0.000	0.000	0.000
95	A	176	THR	0	-0.012	-0.012	20.339	0.018	0.018	0.000	0.000	0.000	0.000
96	A	177	GLY	0	0.162	0.080	23.312	-0.012	-0.012	0.000	0.000	0.000	0.000
97	A	178	GLY	0	-0.059	-0.040	25.859	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	179	GLY	0	0.012	-0.009	26.691	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	180	ALA	0	0.044	0.049	26.873	0.003	0.003	0.000	0.000	0.000	0.000
100	A	181	VAL	0	-0.032	-0.017	26.334	0.005	0.005	0.000	0.000	0.000	0.000
101	A	182	ILE	0	0.013	0.017	29.289	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	183	ARG	1	0.963	0.988	32.914	0.017	0.017	0.000	0.000	0.000	0.000
103	A	184	PRO	0	0.054	0.011	33.179	0.000	0.000	0.000	0.000	0.000	0.000
104	A	185	ILE	0	-0.007	-0.001	34.129	0.001	0.001	0.000	0.000	0.000	0.000
105	A	186	ASN	0	0.030	-0.016	29.880	0.008	0.008	0.000	0.000	0.000	0.000
106	A	187	TRP	0	0.004	0.008	25.276	0.002	0.002	0.000	0.000	0.000	0.000
107	A	188	LYS	1	0.936	0.989	30.201	0.006	0.006	0.000	0.000	0.000	0.000
108	A	189	TYR	0	-0.036	-0.044	29.797	0.004	0.004	0.000	0.000	0.000	0.000
109	A	190	MET	0	0.006	0.008	25.505	0.000	0.000	0.000	0.000	0.000	0.000
110	A	191	HIS	0	0.014	0.018	25.606	0.000	0.000	0.000	0.000	0.000	0.000
111	A	192	LYS	1	0.846	0.942	27.746	0.003	0.003	0.000	0.000	0.000	0.000
112	A	193	GLY	0	-0.018	-0.006	23.849	0.008	0.008	0.000	0.000	0.000	0.000
113	A	194	ILE	0	-0.008	0.008	19.165	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	195	SER	0	0.028	0.016	20.468	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	196	ILE	0	0.017	-0.004	14.974	-0.009	-0.009	0.000	0.000	0.000	0.000
116	A	197	TRP	0	0.013	-0.008	18.819	0.006	0.006	0.000	0.000	0.000	0.000
117	A	198	LEU	0	-0.044	-0.012	14.801	-0.020	-0.020	0.000	0.000	0.000	0.000
118	A	199	ASP	-1	-0.856	-0.921	18.404	-0.183	-0.183	0.000	0.000	0.000	0.000
119	A	200	VAL	0	-0.021	-0.024	18.688	-0.034	-0.034	0.000	0.000	0.000	0.000
120	A	201	PRO	0	0.077	0.039	20.928	0.020	0.020	0.000	0.000	0.000	0.000
121	A	202	LEU	0	0.073	0.026	23.976	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	203	GLU	-1	-0.843	-0.918	26.350	-0.170	-0.170	0.000	0.000	0.000	0.000
123	A	204	ALA	0	0.004	-0.005	21.189	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	205	LEU	0	-0.057	-0.025	21.891	0.003	0.003	0.000	0.000	0.000	0.000
125	A	206	ALA	0	0.011	0.005	24.127	0.012	0.012	0.000	0.000	0.000	0.000
126	A	207	HIS	0	-0.020	-0.007	22.020	0.027	0.027	0.000	0.000	0.000	0.000
127	A	208	ARG	1	0.877	0.935	16.379	0.304	0.304	0.000	0.000	0.000	0.000
128	A	209	ILE	0	-0.064	-0.032	22.924	0.018	0.018	0.000	0.000	0.000	0.000
129	A	210	ALA	0	-0.036	-0.018	26.025	0.013	0.013	0.000	0.000	0.000	0.000
130	A	211	ALA	0	-0.028	0.005	22.994	0.011	0.011	0.000	0.000	0.000	0.000
131	A	228	THR	0	0.047	0.013	31.947	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	229	TYR	0	0.062	0.029	27.923	0.000	0.000	0.000	0.000	0.000	0.000
133	A	230	THR	0	0.041	0.009	31.500	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	231	ALA	0	0.005	0.010	34.341	0.003	0.003	0.000	0.000	0.000	0.000
135	A	232	ALA	0	0.008	-0.005	29.810	0.004	0.004	0.000	0.000	0.000	0.000
136	A	233	LEU	0	0.028	0.008	29.846	0.002	0.002	0.000	0.000	0.000	0.000
137	A	234	ASN	0	0.040	0.024	31.750	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	235	ARG	1	0.944	0.981	33.195	0.057	0.057	0.000	0.000	0.000	0.000
139	A	236	LEU	0	-0.010	-0.015	27.204	0.003	0.003	0.000	0.000	0.000	0.000
140	A	237	SER	0	0.043	0.029	31.107	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	238	THR	0	-0.021	-0.010	33.116	0.004	0.004	0.000	0.000	0.000	0.000
142	A	239	ILE	0	-0.063	-0.029	30.464	0.003	0.003	0.000	0.000	0.000	0.000
143	A	240	TRP	0	0.019	-0.006	26.566	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	241	ASP	-1	-0.873	-0.931	31.483	-0.086	-0.086	0.000	0.000	0.000	0.000
145	A	242	ALA	0	-0.057	-0.015	34.343	0.005	0.005	0.000	0.000	0.000	0.000
146	A	243	ARG	1	0.880	0.932	29.617	0.064	0.064	0.000	0.000	0.000	0.000
147	A	244	GLY	0	0.036	0.019	29.334	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	245	GLU	-1	-0.908	-0.954	29.118	-0.079	-0.079	0.000	0.000	0.000	0.000
149	A	246	ALA	0	-0.038	0.009	30.285	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	247	TYR	0	-0.042	-0.034	24.827	0.002	0.002	0.000	0.000	0.000	0.000
151	A	248	THR	0	-0.056	-0.067	25.428	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	249	LYS	1	0.936	0.980	27.089	0.059	0.059	0.000	0.000	0.000	0.000
153	A	250	ALA	0	-0.040	-0.025	22.357	0.007	0.007	0.000	0.000	0.000	0.000
154	A	251	SER	0	-0.002	0.008	21.358	0.000	0.000	0.000	0.000	0.000	0.000
155	A	252	ALA	0	0.031	0.030	18.124	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	253	ARG	1	0.871	0.931	19.738	0.208	0.208	0.000	0.000	0.000	0.000
157	A	254	VAL	0	0.015	0.017	13.620	-0.012	-0.012	0.000	0.000	0.000	0.000
158	A	255	SER	0	0.006	0.014	16.807	0.002	0.002	0.000	0.000	0.000	0.000
159	A	256	LEU	0	0.034	-0.006	14.971	-0.039	-0.039	0.000	0.000	0.000	0.000
160	A	257	GLU	-1	-0.908	-0.944	16.879	-0.311	-0.311	0.000	0.000	0.000	0.000
161	A	258	ASN	0	0.010	-0.018	18.070	-0.015	-0.015	0.000	0.000	0.000	0.000
162	A	259	ILE	0	-0.038	-0.010	11.716	-0.020	-0.020	0.000	0.000	0.000	0.000
163	A	260	THR	0	-0.006	-0.006	14.606	-0.051	-0.051	0.000	0.000	0.000	0.000
164	A	261	LEU	0	-0.004	0.018	16.260	-0.024	-0.024	0.000	0.000	0.000	0.000
165	A	262	LYS	1	0.878	0.949	13.095	0.443	0.443	0.000	0.000	0.000	0.000
166	A	263	LEU	0	-0.039	-0.029	10.369	-0.012	-0.012	0.000	0.000	0.000	0.000
167	A	264	GLY	0	0.000	0.022	14.239	-0.072	-0.072	0.000	0.000	0.000	0.000
168	A	265	TYR	0	-0.114	-0.087	9.616	0.034	0.034	0.000	0.000	0.000	0.000
169	A	266	ARG	1	0.954	0.981	16.565	0.478	0.478	0.000	0.000	0.000	0.000
170	A	267	SER	0	0.026	0.009	18.663	0.068	0.068	0.000	0.000	0.000	0.000
171	A	268	VAL	0	0.020	-0.012	16.990	-0.054	-0.054	0.000	0.000	0.000	0.000
172	A	269	SER	0	-0.093	-0.059	16.183	-0.013	-0.013	0.000	0.000	0.000	0.000
173	A	270	ASP	-1	-0.862	-0.930	14.487	-0.554	-0.554	0.000	0.000	0.000	0.000
174	A	271	LEU	0	-0.049	-0.002	11.745	-0.134	-0.134	0.000	0.000	0.000	0.000
175	A	272	THR	0	-0.018	-0.013	6.991	0.122	0.122	0.000	0.000	0.000	0.000
176	A	273	PRO	0	-0.015	-0.032	9.572	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	274	ALA	0	0.012	-0.005	4.055	-0.058	0.041	-0.001	-0.021	-0.077	0.000
178	A	275	GLU	-1	-0.764	-0.843	5.970	-1.872	-1.872	0.000	0.000	0.000	0.000
179	A	276	ILE	0	0.029	0.018	7.425	0.229	0.229	0.000	0.000	0.000	0.000
180	A	277	ALA	0	0.002	0.003	6.997	0.122	0.122	0.000	0.000	0.000	0.000
181	A	278	ILE	0	-0.030	-0.016	3.084	-0.151	0.111	0.028	-0.078	-0.212	0.000
182	A	279	GLU	-1	-0.760	-0.865	7.164	-0.269	-0.269	0.000	0.000	0.000	0.000
183	A	280	ALA	0	-0.045	-0.040	10.772	0.095	0.095	0.000	0.000	0.000	0.000
184	A	281	PHE	0	-0.052	-0.043	7.535	0.068	0.068	0.000	0.000	0.000	0.000
185	A	282	GLU	-1	-0.870	-0.940	10.370	-0.297	-0.297	0.000	0.000	0.000	0.000
186	A	283	GLN	0	-0.065	-0.045	12.661	0.070	0.070	0.000	0.000	0.000	0.000
187	A	284	VAL	0	-0.035	-0.018	14.383	0.030	0.030	0.000	0.000	0.000	0.000
188	A	285	GLN	0	-0.007	-0.025	13.774	0.031	0.031	0.000	0.000	0.000	0.000
189	A	286	SER	0	0.010	0.020	16.154	0.022	0.022	0.000	0.000	0.000	0.000
190	A	287	TYR	0	-0.042	-0.039	18.659	0.014	0.014	0.000	0.000	0.000	0.000
191	A	288	LEU	0	-0.055	-0.036	17.679	0.012	0.012	0.000	0.000	0.000	0.000
192	A	289	GLU	-1	-0.940	-0.962	19.110	-0.073	-0.073	0.000	0.000	0.000	0.000
193	A	290	LYS	1	0.873	0.950	21.873	0.116	0.116	0.000	0.000	0.000	0.000
194	A	291	GLU	-1	-0.977	-0.972	24.477	-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:82:GLN)