FMO DATABASE

FMODB ID: 52YMZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2138200.550248
FMO2-HF: Nuclear repulsion	2061787.114165
FMO2-HF: Total energy	-76413.436083
FMO2-MP2: Total energy	-76635.047375

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.
-11.644	-5.418	1.493	-3.036	-4.684	0.002

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 : 0.053 / 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	0.039	0.014	3.023	-5.331	-1.794	0.290	-1.763	-2.064	0.009
4	A	85	LEU	0	0.003	0.013	2.312	-2.984	-1.174	1.135	-1.031	-1.914	-0.006
5	A	86	LYS	1	0.967	0.983	3.872	-0.898	-0.448	0.004	-0.112	-0.342	0.000
6	A	87	LYS	1	0.982	0.987	6.343	-0.417	-0.417	0.000	0.000	0.000	0.000
7	A	88	LYS	1	0.903	0.949	6.741	0.227	0.227	0.000	0.000	0.000	0.000
8	A	89	ALA	0	-0.025	-0.003	7.982	0.006	0.006	0.000	0.000	0.000	0.000
9	A	90	GLU	-1	-0.985	-1.000	9.816	0.222	0.222	0.000	0.000	0.000	0.000
10	A	91	GLU	-1	-0.904	-0.958	11.573	-0.039	-0.039	0.000	0.000	0.000	0.000
11	A	92	VAL	0	0.029	0.026	11.923	-0.006	-0.006	0.000	0.000	0.000	0.000
12	A	93	LYS	1	0.866	0.939	14.288	-0.077	-0.077	0.000	0.000	0.000	0.000
13	A	94	PRO	0	-0.011	-0.008	16.154	0.004	0.004	0.000	0.000	0.000	0.000
14	A	95	TYR	0	0.055	0.052	17.126	0.006	0.006	0.000	0.000	0.000	0.000
15	A	96	LEU	0	-0.015	-0.004	15.880	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	97	ASN	0	-0.024	-0.002	19.725	0.010	0.010	0.000	0.000	0.000	0.000
17	A	98	GLY	0	0.009	-0.008	20.609	0.003	0.003	0.000	0.000	0.000	0.000
18	A	99	ARG	1	0.932	0.972	21.622	0.037	0.037	0.000	0.000	0.000	0.000
19	A	100	SER	0	0.006	-0.001	20.280	0.002	0.002	0.000	0.000	0.000	0.000
20	A	101	MET	0	-0.013	0.004	13.669	-0.015	-0.015	0.000	0.000	0.000	0.000
21	A	102	TYR	0	0.024	0.010	19.222	0.016	0.016	0.000	0.000	0.000	0.000
22	A	103	LEU	0	-0.020	-0.007	14.631	-0.016	-0.016	0.000	0.000	0.000	0.000
23	A	104	VAL	0	0.018	0.007	19.259	0.019	0.019	0.000	0.000	0.000	0.000
24	A	105	GLY	0	0.075	0.018	20.975	-0.024	-0.024	0.000	0.000	0.000	0.000
25	A	106	MET	0	0.032	0.048	22.751	0.021	0.021	0.000	0.000	0.000	0.000
26	A	107	MET	0	0.006	0.008	23.373	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	108	GLY	0	0.084	0.048	22.199	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	109	SER	0	-0.012	-0.033	19.612	-0.021	-0.021	0.000	0.000	0.000	0.000
29	A	110	GLY	0	0.018	0.006	16.390	-0.032	-0.032	0.000	0.000	0.000	0.000
30	A	111	LYS	1	0.838	0.909	15.483	0.086	0.086	0.000	0.000	0.000	0.000
31	A	112	THR	0	0.012	0.009	16.149	-0.011	-0.011	0.000	0.000	0.000	0.000
32	A	113	THR	0	0.003	-0.009	11.721	0.043	0.043	0.000	0.000	0.000	0.000
33	A	114	VAL	0	0.022	0.020	11.100	0.003	0.003	0.000	0.000	0.000	0.000
34	A	115	GLY	0	0.068	0.031	11.399	-0.019	-0.019	0.000	0.000	0.000	0.000
35	A	116	LYS	1	0.932	0.971	12.585	-0.086	-0.086	0.000	0.000	0.000	0.000
36	A	117	ILE	0	-0.020	0.006	6.306	0.077	0.077	0.000	0.000	0.000	0.000
37	A	118	MET	0	0.006	0.007	8.453	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	119	ALA	0	0.001	0.007	10.416	0.028	0.028	0.000	0.000	0.000	0.000
39	A	120	ARG	1	0.979	0.984	8.127	-0.852	-0.852	0.000	0.000	0.000	0.000
40	A	121	SER	0	-0.098	-0.059	6.776	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	122	LEU	0	0.012	0.017	8.433	0.033	0.033	0.000	0.000	0.000	0.000
42	A	123	GLY	0	-0.027	-0.007	11.682	0.032	0.032	0.000	0.000	0.000	0.000
43	A	124	TYR	0	-0.061	-0.037	13.542	0.000	0.000	0.000	0.000	0.000	0.000
44	A	125	THR	0	0.012	0.015	15.282	0.031	0.031	0.000	0.000	0.000	0.000
45	A	126	PHE	0	0.003	-0.010	15.259	-0.020	-0.020	0.000	0.000	0.000	0.000
46	A	127	PHE	0	0.004	-0.013	17.334	0.023	0.023	0.000	0.000	0.000	0.000
47	A	128	ASP	-1	-0.811	-0.899	20.375	-0.024	-0.024	0.000	0.000	0.000	0.000
48	A	129	CYS	0	0.010	0.003	21.820	0.009	0.009	0.000	0.000	0.000	0.000
49	A	130	ASP	-1	-0.836	-0.937	25.193	-0.018	-0.018	0.000	0.000	0.000	0.000
50	A	131	THR	0	-0.025	-0.025	23.672	0.010	0.010	0.000	0.000	0.000	0.000
51	A	132	LEU	0	-0.045	-0.022	24.810	0.008	0.008	0.000	0.000	0.000	0.000
52	A	133	ILE	0	-0.025	-0.003	27.480	0.003	0.003	0.000	0.000	0.000	0.000
53	A	134	GLU	-1	-0.928	-0.968	28.624	0.027	0.027	0.000	0.000	0.000	0.000
54	A	135	GLN	0	-0.032	-0.010	25.813	0.006	0.006	0.000	0.000	0.000	0.000
55	A	136	ALA	0	-0.039	-0.021	30.943	0.004	0.004	0.000	0.000	0.000	0.000
56	A	137	MET	0	-0.059	-0.017	33.283	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	138	LYS	1	0.887	0.933	33.339	-0.058	-0.058	0.000	0.000	0.000	0.000
58	A	139	GLY	0	-0.002	0.003	37.869	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	140	THR	0	0.016	0.024	38.556	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	141	SER	0	-0.055	-0.052	35.567	0.002	0.002	0.000	0.000	0.000	0.000
61	A	142	VAL	0	0.032	-0.005	32.040	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	143	ALA	0	0.019	0.005	35.261	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	144	GLU	-1	-0.748	-0.832	37.015	0.017	0.017	0.000	0.000	0.000	0.000
64	A	145	ILE	0	-0.028	-0.014	37.689	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	146	PHE	0	-0.048	-0.039	34.428	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	147	GLU	-1	-0.952	-0.960	39.514	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	148	HIS	0	-0.061	-0.034	42.537	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	149	PHE	0	-0.035	-0.032	42.027	0.000	0.000	0.000	0.000	0.000	0.000
69	A	150	GLY	0	0.029	0.040	41.388	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	151	GLU	-1	-0.854	-0.934	35.346	-0.037	-0.037	0.000	0.000	0.000	0.000
71	A	152	SER	0	-0.013	-0.012	37.704	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	153	VAL	0	0.064	0.032	39.456	0.000	0.000	0.000	0.000	0.000	0.000
73	A	154	PHE	0	0.031	0.018	30.243	0.002	0.002	0.000	0.000	0.000	0.000
74	A	155	ARG	1	0.716	0.828	31.222	0.035	0.035	0.000	0.000	0.000	0.000
75	A	156	GLU	-1	-0.934	-0.968	34.940	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	157	LYS	1	0.869	0.928	34.268	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	158	GLU	-1	-0.777	-0.889	29.534	-0.030	-0.030	0.000	0.000	0.000	0.000
78	A	159	THR	0	-0.053	-0.041	31.060	0.000	0.000	0.000	0.000	0.000	0.000
79	A	160	GLU	-1	-0.877	-0.917	32.878	0.011	0.011	0.000	0.000	0.000	0.000
80	A	161	ALA	0	0.021	0.002	29.082	0.004	0.004	0.000	0.000	0.000	0.000
81	A	162	LEU	0	0.002	-0.011	26.547	0.003	0.003	0.000	0.000	0.000	0.000
82	A	163	LYS	1	0.920	0.967	29.190	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	164	LYS	1	0.875	0.935	29.587	-0.047	-0.047	0.000	0.000	0.000	0.000
84	A	165	LEU	0	0.000	-0.014	24.396	0.004	0.004	0.000	0.000	0.000	0.000
85	A	166	SER	0	-0.040	-0.007	26.665	0.002	0.002	0.000	0.000	0.000	0.000
86	A	167	LEU	0	-0.042	-0.025	28.110	0.000	0.000	0.000	0.000	0.000	0.000
87	A	168	MET	0	-0.010	0.013	29.548	0.002	0.002	0.000	0.000	0.000	0.000
88	A	169	TYR	0	-0.035	-0.013	24.217	0.006	0.006	0.000	0.000	0.000	0.000
89	A	170	HIS	0	0.061	0.034	24.048	-0.012	-0.012	0.000	0.000	0.000	0.000
90	A	171	GLN	0	-0.023	-0.014	19.127	0.014	0.014	0.000	0.000	0.000	0.000
91	A	172	VAL	0	0.001	0.009	18.972	0.016	0.016	0.000	0.000	0.000	0.000
92	A	173	VAL	0	-0.037	-0.014	14.320	-0.020	-0.020	0.000	0.000	0.000	0.000
93	A	174	VAL	0	0.003	0.005	17.671	0.022	0.022	0.000	0.000	0.000	0.000
94	A	175	SER	0	-0.013	0.022	18.551	-0.021	-0.021	0.000	0.000	0.000	0.000
95	A	176	THR	0	0.000	-0.010	20.323	0.019	0.019	0.000	0.000	0.000	0.000
96	A	177	GLY	0	0.154	0.083	23.408	-0.013	-0.013	0.000	0.000	0.000	0.000
97	A	178	GLY	0	-0.061	-0.043	25.956	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	179	GLY	0	0.007	-0.003	26.789	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	180	ALA	0	0.050	0.046	26.973	0.004	0.004	0.000	0.000	0.000	0.000
100	A	181	VAL	0	-0.032	-0.012	26.413	0.005	0.005	0.000	0.000	0.000	0.000
101	A	182	ILE	0	0.000	0.019	29.357	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	183	ARG	1	0.942	0.988	32.983	0.022	0.022	0.000	0.000	0.000	0.000
103	A	184	PRO	0	0.082	0.025	33.236	0.000	0.000	0.000	0.000	0.000	0.000
104	A	185	ILE	0	-0.032	-0.013	34.170	0.001	0.001	0.000	0.000	0.000	0.000
105	A	186	ASN	0	0.024	-0.008	30.028	0.008	0.008	0.000	0.000	0.000	0.000
106	A	187	TRP	0	0.029	0.013	25.484	0.001	0.001	0.000	0.000	0.000	0.000
107	A	188	LYS	1	0.944	0.994	30.228	0.013	0.013	0.000	0.000	0.000	0.000
108	A	189	TYR	0	-0.027	-0.032	29.800	0.004	0.004	0.000	0.000	0.000	0.000
109	A	190	MET	0	-0.008	-0.004	25.596	0.000	0.000	0.000	0.000	0.000	0.000
110	A	191	HIS	0	0.027	0.025	25.627	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	192	LYS	1	0.847	0.941	27.760	0.012	0.012	0.000	0.000	0.000	0.000
112	A	193	GLY	0	-0.033	-0.014	23.853	0.007	0.007	0.000	0.000	0.000	0.000
113	A	194	ILE	0	-0.005	0.013	18.981	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	195	SER	0	0.031	0.015	20.488	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	196	ILE	0	0.009	-0.010	14.954	-0.010	-0.010	0.000	0.000	0.000	0.000
116	A	197	TRP	0	0.022	0.000	18.856	0.006	0.006	0.000	0.000	0.000	0.000
117	A	198	LEU	0	-0.037	-0.012	14.968	-0.020	-0.020	0.000	0.000	0.000	0.000
118	A	199	ASP	-1	-0.825	-0.894	18.479	-0.179	-0.179	0.000	0.000	0.000	0.000
119	A	200	VAL	0	-0.031	-0.026	18.674	-0.032	-0.032	0.000	0.000	0.000	0.000
120	A	201	PRO	0	0.078	0.039	21.070	0.019	0.019	0.000	0.000	0.000	0.000
121	A	202	LEU	0	0.072	0.029	24.046	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	203	GLU	-1	-0.841	-0.925	26.157	-0.166	-0.166	0.000	0.000	0.000	0.000
123	A	204	ALA	0	0.007	-0.003	21.117	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	205	LEU	0	-0.058	-0.026	21.866	0.001	0.001	0.000	0.000	0.000	0.000
125	A	206	ALA	0	0.013	0.006	24.025	0.011	0.011	0.000	0.000	0.000	0.000
126	A	207	HIS	0	-0.020	-0.008	21.748	0.026	0.026	0.000	0.000	0.000	0.000
127	A	208	ARG	1	0.866	0.936	16.309	0.301	0.301	0.000	0.000	0.000	0.000
128	A	209	ILE	0	-0.067	-0.037	22.838	0.016	0.016	0.000	0.000	0.000	0.000
129	A	210	ALA	0	-0.042	-0.016	25.925	0.012	0.012	0.000	0.000	0.000	0.000
130	A	211	ALA	0	-0.025	0.006	23.174	0.011	0.011	0.000	0.000	0.000	0.000
131	A	228	THR	0	0.026	0.001	32.061	0.001	0.001	0.000	0.000	0.000	0.000
132	A	229	TYR	0	0.078	0.035	27.618	0.000	0.000	0.000	0.000	0.000	0.000
133	A	230	THR	0	0.048	0.012	31.435	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	231	ALA	0	-0.002	0.012	34.256	0.003	0.003	0.000	0.000	0.000	0.000
135	A	232	ALA	0	0.010	-0.003	29.691	0.004	0.004	0.000	0.000	0.000	0.000
136	A	233	LEU	0	0.039	0.010	29.482	0.002	0.002	0.000	0.000	0.000	0.000
137	A	234	ASN	0	0.023	0.018	31.652	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	235	ARG	1	0.953	0.983	33.223	0.059	0.059	0.000	0.000	0.000	0.000
139	A	236	LEU	0	-0.009	-0.006	27.508	0.003	0.003	0.000	0.000	0.000	0.000
140	A	237	SER	0	0.038	0.025	31.177	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	238	THR	0	-0.019	-0.009	33.218	0.004	0.004	0.000	0.000	0.000	0.000
142	A	239	ILE	0	-0.063	-0.032	30.636	0.003	0.003	0.000	0.000	0.000	0.000
143	A	240	TRP	0	0.019	-0.008	26.627	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	241	ASP	-1	-0.875	-0.936	31.573	-0.088	-0.088	0.000	0.000	0.000	0.000
145	A	242	ALA	0	-0.058	-0.014	34.425	0.005	0.005	0.000	0.000	0.000	0.000
146	A	243	ARG	1	0.892	0.932	30.300	0.067	0.067	0.000	0.000	0.000	0.000
147	A	244	GLY	0	0.040	0.028	29.409	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	245	GLU	-1	-0.851	-0.923	29.181	-0.077	-0.077	0.000	0.000	0.000	0.000
149	A	246	ALA	0	-0.027	-0.005	30.334	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	247	TYR	0	-0.039	-0.042	24.878	0.001	0.001	0.000	0.000	0.000	0.000
151	A	248	THR	0	-0.052	-0.045	25.474	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	249	LYS	1	0.847	0.931	27.128	0.071	0.071	0.000	0.000	0.000	0.000
153	A	250	ALA	0	-0.034	-0.020	22.381	0.006	0.006	0.000	0.000	0.000	0.000
154	A	251	SER	0	0.001	0.013	21.352	0.000	0.000	0.000	0.000	0.000	0.000
155	A	252	ALA	0	0.017	0.018	18.157	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	253	ARG	1	0.860	0.915	19.766	0.212	0.212	0.000	0.000	0.000	0.000
157	A	254	VAL	0	0.008	0.006	13.793	-0.014	-0.014	0.000	0.000	0.000	0.000
158	A	255	SER	0	-0.001	-0.015	16.848	0.007	0.007	0.000	0.000	0.000	0.000
159	A	256	LEU	0	0.009	-0.021	15.068	-0.036	-0.036	0.000	0.000	0.000	0.000
160	A	257	GLU	-1	-0.884	-0.936	16.952	-0.289	-0.289	0.000	0.000	0.000	0.000
161	A	258	ASN	0	0.007	0.004	18.171	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	259	ILE	0	-0.011	0.005	11.838	-0.014	-0.014	0.000	0.000	0.000	0.000
163	A	260	THR	0	0.028	0.010	14.574	-0.049	-0.049	0.000	0.000	0.000	0.000
164	A	261	LEU	0	-0.035	0.000	16.224	-0.017	-0.017	0.000	0.000	0.000	0.000
165	A	262	LYS	1	0.840	0.914	12.681	0.452	0.452	0.000	0.000	0.000	0.000
166	A	263	LEU	0	-0.037	-0.023	10.326	-0.008	-0.008	0.000	0.000	0.000	0.000
167	A	264	GLY	0	0.000	0.019	14.246	-0.062	-0.062	0.000	0.000	0.000	0.000
168	A	265	TYR	0	-0.124	-0.091	9.679	0.029	0.029	0.000	0.000	0.000	0.000
169	A	266	ARG	1	0.875	0.921	16.741	0.458	0.458	0.000	0.000	0.000	0.000
170	A	267	SER	0	-0.022	-0.012	18.678	0.062	0.062	0.000	0.000	0.000	0.000
171	A	268	VAL	0	0.035	-0.007	16.933	-0.045	-0.045	0.000	0.000	0.000	0.000
172	A	269	SER	0	-0.077	-0.039	16.113	-0.009	-0.009	0.000	0.000	0.000	0.000
173	A	270	ASP	-1	-0.791	-0.880	15.104	-0.485	-0.485	0.000	0.000	0.000	0.000
174	A	271	LEU	0	-0.025	0.014	11.693	-0.123	-0.123	0.000	0.000	0.000	0.000
175	A	272	THR	0	-0.021	-0.021	7.153	0.112	0.112	0.000	0.000	0.000	0.000
176	A	273	PRO	0	-0.009	-0.030	9.493	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	274	ALA	0	0.013	-0.004	3.975	-0.069	0.032	-0.001	-0.022	-0.078	0.000
178	A	275	GLU	-1	-0.756	-0.834	6.059	-1.638	-1.638	0.000	0.000	0.000	0.000
179	A	276	ILE	0	0.021	0.014	7.457	0.200	0.200	0.000	0.000	0.000	0.000
180	A	277	ALA	0	0.007	0.005	7.052	0.115	0.115	0.000	0.000	0.000	0.000
181	A	278	ILE	0	-0.018	-0.010	2.883	-0.236	0.092	0.065	-0.108	-0.286	-0.001
182	A	279	GLU	-1	-0.762	-0.849	7.174	-0.287	-0.287	0.000	0.000	0.000	0.000
183	A	280	ALA	0	-0.031	-0.032	10.800	0.092	0.092	0.000	0.000	0.000	0.000
184	A	281	PHE	0	-0.038	-0.038	7.562	0.064	0.064	0.000	0.000	0.000	0.000
185	A	282	GLU	-1	-0.827	-0.912	10.388	-0.291	-0.291	0.000	0.000	0.000	0.000
186	A	283	GLN	0	-0.062	-0.042	12.620	0.073	0.073	0.000	0.000	0.000	0.000
187	A	284	VAL	0	-0.032	-0.016	14.373	0.033	0.033	0.000	0.000	0.000	0.000
188	A	285	GLN	0	-0.007	-0.017	13.533	0.032	0.032	0.000	0.000	0.000	0.000
189	A	286	SER	0	0.029	0.028	16.097	0.021	0.021	0.000	0.000	0.000	0.000
190	A	287	TYR	0	-0.026	-0.029	18.604	0.014	0.014	0.000	0.000	0.000	0.000
191	A	288	LEU	0	-0.050	-0.031	17.521	0.014	0.014	0.000	0.000	0.000	0.000
192	A	289	GLU	-1	-0.921	-0.955	18.347	-0.103	-0.103	0.000	0.000	0.000	0.000
193	A	290	LYS	1	0.835	0.924	21.443	0.136	0.136	0.000	0.000	0.000	0.000
194	A	291	GLU	-1	-0.998	-0.984	24.379	-0.038	-0.038	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:82:GLN)