FMO DATABASE

FMODB ID: YZ132

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2144990.232499
FMO2-HF: Nuclear repulsion	2068576.048902
FMO2-HF: Total energy	-76414.183598
FMO2-MP2: Total energy	-76635.886688

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.
-10.696	-5.736	3.404	-3.229	-5.132	-0.005

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 : 0.017

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	0.049	0.026	3.405	-3.787	-0.929	0.060	-1.366	-1.552	0.006
4	A	85	LEU	0	0.009	0.003	2.115	-3.288	-2.375	3.149	-1.457	-2.604	-0.009
5	A	86	LYS	1	0.940	0.971	3.561	-1.220	-0.582	0.013	-0.190	-0.460	-0.001
6	A	87	LYS	1	0.958	0.981	5.964	-0.691	-0.691	0.000	0.000	0.000	0.000
7	A	88	LYS	1	0.905	0.959	6.922	0.100	0.100	0.000	0.000	0.000	0.000
8	A	89	ALA	0	-0.017	-0.005	7.841	-0.006	-0.006	0.000	0.000	0.000	0.000
9	A	90	GLU	-1	-0.983	-0.998	9.659	0.379	0.379	0.000	0.000	0.000	0.000
10	A	91	GLU	-1	-0.882	-0.943	10.867	0.056	0.056	0.000	0.000	0.000	0.000
11	A	92	VAL	0	0.046	0.022	12.036	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	93	LYS	1	0.835	0.936	14.333	-0.086	-0.086	0.000	0.000	0.000	0.000
13	A	94	PRO	0	-0.008	-0.009	16.182	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	95	TYR	0	0.062	0.051	17.218	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	96	LEU	0	-0.019	-0.003	15.741	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	97	ASN	0	-0.031	-0.020	19.272	0.008	0.008	0.000	0.000	0.000	0.000
17	A	98	GLY	0	0.015	0.010	20.608	0.001	0.001	0.000	0.000	0.000	0.000
18	A	99	ARG	1	0.900	0.952	21.452	0.033	0.033	0.000	0.000	0.000	0.000
19	A	100	SER	0	0.014	0.006	19.915	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	101	MET	0	-0.026	-0.002	13.580	-0.011	-0.011	0.000	0.000	0.000	0.000
21	A	102	TYR	0	0.023	0.009	19.114	0.009	0.009	0.000	0.000	0.000	0.000
22	A	103	LEU	0	0.010	0.016	14.162	-0.013	-0.013	0.000	0.000	0.000	0.000
23	A	104	VAL	0	0.006	0.016	18.783	0.018	0.018	0.000	0.000	0.000	0.000
24	A	105	GLY	0	0.066	0.020	20.492	-0.027	-0.027	0.000	0.000	0.000	0.000
25	A	106	MET	0	0.029	0.046	22.661	0.018	0.018	0.000	0.000	0.000	0.000
26	A	107	MET	0	0.020	0.019	22.907	-0.012	-0.012	0.000	0.000	0.000	0.000
27	A	108	GLY	0	0.063	0.031	21.646	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	109	SER	0	-0.014	-0.013	19.054	-0.039	-0.039	0.000	0.000	0.000	0.000
29	A	110	GLY	0	0.065	0.021	15.881	-0.053	-0.053	0.000	0.000	0.000	0.000
30	A	111	LYS	1	0.809	0.904	15.366	0.170	0.170	0.000	0.000	0.000	0.000
31	A	112	THR	0	0.039	0.000	15.791	-0.021	-0.021	0.000	0.000	0.000	0.000
32	A	113	THR	0	-0.042	-0.016	11.787	0.070	0.070	0.000	0.000	0.000	0.000
33	A	114	VAL	0	0.047	0.016	10.668	-0.007	-0.007	0.000	0.000	0.000	0.000
34	A	115	GLY	0	0.059	0.023	11.157	-0.022	-0.022	0.000	0.000	0.000	0.000
35	A	116	LYS	1	0.868	0.944	12.353	0.125	0.125	0.000	0.000	0.000	0.000
36	A	117	ILE	0	-0.013	0.004	6.198	0.075	0.075	0.000	0.000	0.000	0.000
37	A	118	MET	0	0.012	0.019	8.166	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	119	ALA	0	0.009	0.006	10.188	0.058	0.058	0.000	0.000	0.000	0.000
39	A	120	ARG	1	0.955	0.966	8.517	-0.722	-0.722	0.000	0.000	0.000	0.000
40	A	121	SER	0	-0.072	-0.048	6.393	0.038	0.038	0.000	0.000	0.000	0.000
41	A	122	LEU	0	0.008	0.012	8.145	0.070	0.070	0.000	0.000	0.000	0.000
42	A	123	GLY	0	-0.022	-0.004	11.554	0.047	0.047	0.000	0.000	0.000	0.000
43	A	124	TYR	0	-0.060	-0.031	13.531	0.003	0.003	0.000	0.000	0.000	0.000
44	A	125	THR	0	-0.017	-0.005	15.096	0.023	0.023	0.000	0.000	0.000	0.000
45	A	126	PHE	0	0.006	-0.010	15.022	-0.026	-0.026	0.000	0.000	0.000	0.000
46	A	127	PHE	0	0.006	-0.007	17.023	0.027	0.027	0.000	0.000	0.000	0.000
47	A	128	ASP	-1	-0.773	-0.827	19.660	-0.135	-0.135	0.000	0.000	0.000	0.000
48	A	129	CYS	0	0.006	-0.004	21.714	0.016	0.016	0.000	0.000	0.000	0.000
49	A	130	ASP	-1	-0.830	-0.922	25.100	-0.088	-0.088	0.000	0.000	0.000	0.000
50	A	131	THR	0	-0.010	-0.027	23.503	0.011	0.011	0.000	0.000	0.000	0.000
51	A	132	LEU	0	-0.060	-0.036	24.531	0.013	0.013	0.000	0.000	0.000	0.000
52	A	133	ILE	0	-0.033	-0.004	27.252	0.008	0.008	0.000	0.000	0.000	0.000
53	A	134	GLU	-1	-0.906	-0.963	28.735	-0.040	-0.040	0.000	0.000	0.000	0.000
54	A	135	GLN	0	-0.026	-0.010	25.378	0.014	0.014	0.000	0.000	0.000	0.000
55	A	136	ALA	0	-0.043	-0.014	30.559	0.009	0.009	0.000	0.000	0.000	0.000
56	A	137	MET	0	-0.049	-0.005	33.070	0.002	0.002	0.000	0.000	0.000	0.000
57	A	138	LYS	1	0.868	0.913	32.841	-0.018	-0.018	0.000	0.000	0.000	0.000
58	A	139	GLY	0	-0.004	-0.002	37.746	0.001	0.001	0.000	0.000	0.000	0.000
59	A	140	THR	0	-0.013	0.023	38.691	0.000	0.000	0.000	0.000	0.000	0.000
60	A	141	SER	0	-0.053	-0.065	35.450	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	142	VAL	0	0.024	-0.015	32.177	0.000	0.000	0.000	0.000	0.000	0.000
62	A	143	ALA	0	0.004	0.008	35.153	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	144	GLU	-1	-0.713	-0.816	37.066	-0.022	-0.022	0.000	0.000	0.000	0.000
64	A	145	ILE	0	-0.027	-0.014	37.429	0.000	0.000	0.000	0.000	0.000	0.000
65	A	146	PHE	0	-0.024	-0.027	34.116	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	147	GLU	-1	-0.940	-0.972	39.304	-0.040	-0.040	0.000	0.000	0.000	0.000
67	A	148	HIS	0	-0.072	-0.029	42.362	0.002	0.002	0.000	0.000	0.000	0.000
68	A	149	PHE	0	-0.051	-0.026	42.036	0.002	0.002	0.000	0.000	0.000	0.000
69	A	150	GLY	0	0.013	0.027	40.905	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	151	GLU	-1	-0.819	-0.905	34.238	-0.084	-0.084	0.000	0.000	0.000	0.000
71	A	152	SER	0	-0.052	-0.035	37.060	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	153	VAL	0	0.077	0.034	38.348	0.000	0.000	0.000	0.000	0.000	0.000
73	A	154	PHE	0	0.040	0.021	29.849	0.002	0.002	0.000	0.000	0.000	0.000
74	A	155	ARG	1	0.770	0.850	30.407	0.081	0.081	0.000	0.000	0.000	0.000
75	A	156	GLU	-1	-0.780	-0.861	34.721	-0.040	-0.040	0.000	0.000	0.000	0.000
76	A	157	LYS	1	0.815	0.899	33.877	0.026	0.026	0.000	0.000	0.000	0.000
77	A	158	GLU	-1	-0.783	-0.894	29.173	-0.082	-0.082	0.000	0.000	0.000	0.000
78	A	159	THR	0	-0.040	-0.038	30.859	0.001	0.001	0.000	0.000	0.000	0.000
79	A	160	GLU	-1	-0.856	-0.914	32.878	-0.018	-0.018	0.000	0.000	0.000	0.000
80	A	161	ALA	0	0.020	0.016	28.697	0.005	0.005	0.000	0.000	0.000	0.000
81	A	162	LEU	0	0.014	-0.005	26.044	0.003	0.003	0.000	0.000	0.000	0.000
82	A	163	LYS	1	0.932	0.982	29.000	0.017	0.017	0.000	0.000	0.000	0.000
83	A	164	LYS	1	0.883	0.927	29.703	-0.014	-0.014	0.000	0.000	0.000	0.000
84	A	165	LEU	0	-0.002	-0.014	24.026	0.006	0.006	0.000	0.000	0.000	0.000
85	A	166	SER	0	-0.020	-0.018	26.915	0.007	0.007	0.000	0.000	0.000	0.000
86	A	167	LEU	0	-0.037	-0.021	27.983	0.002	0.002	0.000	0.000	0.000	0.000
87	A	168	MET	0	-0.019	0.012	29.172	0.003	0.003	0.000	0.000	0.000	0.000
88	A	169	TYR	0	-0.025	-0.004	23.942	0.009	0.009	0.000	0.000	0.000	0.000
89	A	170	HIS	0	0.062	0.034	23.528	-0.014	-0.014	0.000	0.000	0.000	0.000
90	A	171	GLN	0	0.026	0.011	18.714	0.016	0.016	0.000	0.000	0.000	0.000
91	A	172	VAL	0	-0.010	0.003	18.520	0.014	0.014	0.000	0.000	0.000	0.000
92	A	173	VAL	0	-0.014	-0.002	14.236	-0.019	-0.019	0.000	0.000	0.000	0.000
93	A	174	VAL	0	-0.002	0.003	17.529	0.013	0.013	0.000	0.000	0.000	0.000
94	A	175	SER	0	-0.027	-0.032	18.251	-0.021	-0.021	0.000	0.000	0.000	0.000
95	A	176	THR	0	-0.010	-0.030	19.859	0.025	0.025	0.000	0.000	0.000	0.000
96	A	177	GLY	0	0.152	0.089	23.291	-0.018	-0.018	0.000	0.000	0.000	0.000
97	A	178	GLY	0	-0.065	-0.043	25.900	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	179	GLY	0	0.018	-0.003	26.767	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	180	ALA	0	0.002	0.024	26.441	0.007	0.007	0.000	0.000	0.000	0.000
100	A	181	VAL	0	0.002	-0.004	26.168	0.008	0.008	0.000	0.000	0.000	0.000
101	A	182	ILE	0	0.016	0.028	28.975	0.003	0.003	0.000	0.000	0.000	0.000
102	A	183	ARG	1	0.848	0.917	32.534	0.055	0.055	0.000	0.000	0.000	0.000
103	A	184	PRO	0	0.056	0.017	32.784	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	185	ILE	0	-0.032	-0.015	33.573	0.001	0.001	0.000	0.000	0.000	0.000
105	A	186	ASN	0	0.036	0.016	29.720	0.011	0.011	0.000	0.000	0.000	0.000
106	A	187	TRP	0	0.018	0.005	25.263	0.001	0.001	0.000	0.000	0.000	0.000
107	A	188	LYS	1	0.932	0.981	29.556	0.032	0.032	0.000	0.000	0.000	0.000
108	A	189	TYR	0	-0.043	-0.021	29.291	0.010	0.010	0.000	0.000	0.000	0.000
109	A	190	MET	0	0.006	-0.001	24.986	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	191	HIS	0	0.010	0.010	25.056	0.000	0.000	0.000	0.000	0.000	0.000
111	A	192	LYS	1	0.825	0.924	27.017	0.035	0.035	0.000	0.000	0.000	0.000
112	A	193	GLY	0	-0.033	-0.011	23.028	0.010	0.010	0.000	0.000	0.000	0.000
113	A	194	ILE	0	0.012	0.016	18.518	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	195	SER	0	0.030	0.014	19.823	-0.013	-0.013	0.000	0.000	0.000	0.000
115	A	196	ILE	0	-0.001	-0.016	14.877	-0.009	-0.009	0.000	0.000	0.000	0.000
116	A	197	TRP	0	0.054	0.017	18.626	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	198	LEU	0	-0.038	-0.014	14.473	-0.023	-0.023	0.000	0.000	0.000	0.000
118	A	199	ASP	-1	-0.820	-0.904	17.957	-0.231	-0.231	0.000	0.000	0.000	0.000
119	A	200	VAL	0	-0.010	-0.023	18.427	-0.046	-0.046	0.000	0.000	0.000	0.000
120	A	201	PRO	0	0.066	0.045	20.922	0.021	0.021	0.000	0.000	0.000	0.000
121	A	202	LEU	0	0.063	0.031	24.017	-0.012	-0.012	0.000	0.000	0.000	0.000
122	A	203	GLU	-1	-0.824	-0.923	26.219	-0.225	-0.225	0.000	0.000	0.000	0.000
123	A	204	ALA	0	0.001	-0.006	21.172	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	205	LEU	0	-0.057	-0.022	21.469	-0.014	-0.014	0.000	0.000	0.000	0.000
125	A	206	ALA	0	0.006	-0.002	23.880	0.009	0.009	0.000	0.000	0.000	0.000
126	A	207	HIS	0	-0.028	-0.019	21.051	0.036	0.036	0.000	0.000	0.000	0.000
127	A	208	ARG	1	0.807	0.898	16.142	0.464	0.464	0.000	0.000	0.000	0.000
128	A	209	ILE	0	-0.055	-0.023	22.710	0.010	0.010	0.000	0.000	0.000	0.000
129	A	210	ALA	0	-0.036	-0.016	25.876	0.017	0.017	0.000	0.000	0.000	0.000
130	A	211	ALA	0	-0.041	0.001	22.948	0.013	0.013	0.000	0.000	0.000	0.000
131	A	228	THR	0	0.029	0.006	31.374	0.004	0.004	0.000	0.000	0.000	0.000
132	A	229	TYR	0	0.074	0.031	27.471	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	230	THR	0	0.049	0.018	31.141	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	231	ALA	0	0.004	0.012	34.164	0.004	0.004	0.000	0.000	0.000	0.000
135	A	232	ALA	0	0.016	0.006	29.347	0.005	0.005	0.000	0.000	0.000	0.000
136	A	233	LEU	0	0.035	0.013	29.399	0.001	0.001	0.000	0.000	0.000	0.000
137	A	234	ASN	0	0.021	0.009	31.378	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	235	ARG	1	0.928	0.980	32.866	0.109	0.109	0.000	0.000	0.000	0.000
139	A	236	LEU	0	-0.009	-0.006	27.086	0.004	0.004	0.000	0.000	0.000	0.000
140	A	237	SER	0	0.004	-0.003	30.720	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	238	THR	0	-0.032	-0.024	32.932	0.007	0.007	0.000	0.000	0.000	0.000
142	A	239	ILE	0	-0.056	-0.027	30.227	0.006	0.006	0.000	0.000	0.000	0.000
143	A	240	TRP	0	0.044	0.016	26.152	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	241	ASP	-1	-0.831	-0.917	31.172	-0.128	-0.128	0.000	0.000	0.000	0.000
145	A	242	ALA	0	-0.035	-0.007	34.056	0.008	0.008	0.000	0.000	0.000	0.000
146	A	243	ARG	1	0.799	0.889	30.057	0.113	0.113	0.000	0.000	0.000	0.000
147	A	244	GLY	0	0.017	-0.003	28.715	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	245	GLU	-1	-0.807	-0.885	28.745	-0.105	-0.105	0.000	0.000	0.000	0.000
149	A	246	ALA	0	0.019	0.026	30.255	0.001	0.001	0.000	0.000	0.000	0.000
150	A	247	TYR	0	-0.051	-0.042	24.600	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	248	THR	0	-0.053	-0.048	25.131	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	249	LYS	1	0.798	0.898	26.611	0.097	0.097	0.000	0.000	0.000	0.000
153	A	250	ALA	0	-0.027	-0.019	22.072	0.009	0.009	0.000	0.000	0.000	0.000
154	A	251	SER	0	0.005	0.011	21.148	0.002	0.002	0.000	0.000	0.000	0.000
155	A	252	ALA	0	0.022	0.020	17.889	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	253	ARG	1	0.841	0.910	19.366	0.253	0.253	0.000	0.000	0.000	0.000
157	A	254	VAL	0	-0.014	-0.007	13.293	-0.010	-0.010	0.000	0.000	0.000	0.000
158	A	255	SER	0	0.006	-0.017	16.371	-0.010	-0.010	0.000	0.000	0.000	0.000
159	A	256	LEU	0	0.016	-0.012	14.583	-0.034	-0.034	0.000	0.000	0.000	0.000
160	A	257	GLU	-1	-0.878	-0.934	16.444	-0.354	-0.354	0.000	0.000	0.000	0.000
161	A	258	ASN	0	0.027	0.034	17.912	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	259	ILE	0	0.001	0.016	11.463	-0.010	-0.010	0.000	0.000	0.000	0.000
163	A	260	THR	0	-0.035	-0.036	14.482	-0.036	-0.036	0.000	0.000	0.000	0.000
164	A	261	LEU	0	-0.006	0.000	16.065	-0.014	-0.014	0.000	0.000	0.000	0.000
165	A	262	LYS	1	0.810	0.896	12.268	0.445	0.445	0.000	0.000	0.000	0.000
166	A	263	LEU	0	-0.048	-0.022	10.189	0.005	0.005	0.000	0.000	0.000	0.000
167	A	264	GLY	0	0.006	0.019	14.211	-0.055	-0.055	0.000	0.000	0.000	0.000
168	A	265	TYR	0	-0.119	-0.084	9.598	0.039	0.039	0.000	0.000	0.000	0.000
169	A	266	ARG	1	0.864	0.908	16.646	0.598	0.598	0.000	0.000	0.000	0.000
170	A	267	SER	0	0.019	-0.014	18.143	0.070	0.070	0.000	0.000	0.000	0.000
171	A	268	VAL	0	0.037	0.013	16.487	-0.067	-0.067	0.000	0.000	0.000	0.000
172	A	269	SER	0	-0.058	-0.032	16.608	0.014	0.014	0.000	0.000	0.000	0.000
173	A	270	ASP	-1	-0.803	-0.856	15.066	-0.637	-0.637	0.000	0.000	0.000	0.000
174	A	271	LEU	0	-0.015	0.013	11.663	-0.143	-0.143	0.000	0.000	0.000	0.000
175	A	272	THR	0	-0.014	-0.016	6.684	0.063	0.063	0.000	0.000	0.000	0.000
176	A	273	PRO	0	-0.004	-0.026	8.949	-0.011	-0.011	0.000	0.000	0.000	0.000
177	A	274	ALA	0	0.014	-0.005	3.816	0.008	0.123	0.000	-0.028	-0.087	0.000
178	A	275	GLU	-1	-0.752	-0.836	5.452	-2.042	-2.042	0.000	0.000	0.000	0.000
179	A	276	ILE	0	0.014	0.010	7.141	0.284	0.284	0.000	0.000	0.000	0.000
180	A	277	ALA	0	-0.010	-0.009	6.611	0.154	0.154	0.000	0.000	0.000	0.000
181	A	278	ILE	0	-0.015	-0.008	2.663	-0.268	0.168	0.182	-0.188	-0.429	-0.001
182	A	279	GLU	-1	-0.784	-0.873	6.850	-0.282	-0.282	0.000	0.000	0.000	0.000
183	A	280	ALA	0	-0.002	-0.015	10.514	0.102	0.102	0.000	0.000	0.000	0.000
184	A	281	PHE	0	-0.014	-0.016	7.350	0.074	0.074	0.000	0.000	0.000	0.000
185	A	282	GLU	-1	-0.840	-0.909	10.384	-0.196	-0.196	0.000	0.000	0.000	0.000
186	A	283	GLN	0	-0.052	-0.037	12.429	0.076	0.076	0.000	0.000	0.000	0.000
187	A	284	VAL	0	-0.026	-0.015	14.005	0.035	0.035	0.000	0.000	0.000	0.000
188	A	285	GLN	0	-0.030	-0.027	13.206	0.031	0.031	0.000	0.000	0.000	0.000
189	A	286	SER	0	0.031	0.021	15.729	0.024	0.024	0.000	0.000	0.000	0.000
190	A	287	TYR	0	-0.002	0.003	18.240	0.012	0.012	0.000	0.000	0.000	0.000
191	A	288	LEU	0	-0.029	-0.027	16.980	0.016	0.016	0.000	0.000	0.000	0.000
192	A	289	GLU	-1	-0.895	-0.950	17.769	-0.083	-0.083	0.000	0.000	0.000	0.000
193	A	290	LYS	1	0.773	0.888	20.867	0.114	0.114	0.000	0.000	0.000	0.000
194	A	291	GLU	-1	-1.010	-0.992	24.369	-0.036	-0.036	0.000	0.000	0.000	0.000

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