FMO DATABASE

FMODB ID: NNQGQ

Calculation Name: 4AE7-A-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 4AE7

Chain ID: A

ChEMBL ID:
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UniProt ID: Q8N1Q8

Base Structure: X-ray

Registration Date: 2023-09-23

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	186
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2046618.517382
FMO2-HF: Nuclear repulsion	1971838.043537
FMO2-HF: Total energy	-74780.473845
FMO2-MP2: Total energy	-74994.947956

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:52:LEU)

Summations of interaction energy for fragment #1(A:52:LEU)

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.
-5.965	-2.878	1.715	-1.742	-3.061	-0.009

Interaction energy analysis for fragmet #1(A:52:LEU)

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 : -0.004

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	54	ASP	-1	-0.716	-0.845	3.777	0.720	2.207	0.002	-0.560	-0.929	0.002
4	A	55	TYR	0	-0.003	-0.013	5.917	-0.271	-0.271	0.000	0.000	0.000	0.000
5	A	56	ALA	0	0.011	0.020	9.211	-0.028	-0.028	0.000	0.000	0.000	0.000
6	A	57	LEU	0	-0.062	-0.032	8.962	-0.138	-0.138	0.000	0.000	0.000	0.000
7	A	58	PRO	0	0.007	0.006	12.451	0.056	0.056	0.000	0.000	0.000	0.000
8	A	59	ASN	0	-0.044	-0.009	13.426	-0.044	-0.044	0.000	0.000	0.000	0.000
9	A	60	ALA	0	0.008	0.004	15.311	-0.008	-0.008	0.000	0.000	0.000	0.000
10	A	61	SER	0	-0.015	-0.008	17.520	0.005	0.005	0.000	0.000	0.000	0.000
11	A	62	TRP	0	-0.050	-0.028	14.449	-0.032	-0.032	0.000	0.000	0.000	0.000
12	A	63	CYS	0	0.017	0.017	20.343	-0.023	-0.023	0.000	0.000	0.000	0.000
13	A	64	SER	0	0.028	-0.014	23.786	-0.006	-0.006	0.000	0.000	0.000	0.000
14	A	65	ASP	-1	-0.824	-0.908	25.791	0.007	0.007	0.000	0.000	0.000	0.000
15	A	66	MET	0	0.004	0.013	17.825	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	67	LEU	0	0.005	0.006	19.557	-0.012	-0.012	0.000	0.000	0.000	0.000
17	A	68	SER	0	-0.033	-0.007	21.953	-0.016	-0.016	0.000	0.000	0.000	0.000
18	A	69	LEU	0	0.021	0.004	23.318	-0.011	-0.011	0.000	0.000	0.000	0.000
19	A	70	TYR	0	0.042	0.005	14.972	-0.012	-0.012	0.000	0.000	0.000	0.000
20	A	71	GLN	0	0.016	0.004	20.179	-0.029	-0.029	0.000	0.000	0.000	0.000
21	A	72	GLU	-1	-0.806	-0.882	21.941	-0.030	-0.030	0.000	0.000	0.000	0.000
22	A	73	PHE	0	0.013	0.000	20.336	0.000	0.000	0.000	0.000	0.000	0.000
23	A	74	LEU	0	0.005	0.011	16.020	-0.015	-0.015	0.000	0.000	0.000	0.000
24	A	75	GLU	-1	-0.808	-0.868	19.912	-0.150	-0.150	0.000	0.000	0.000	0.000
25	A	76	LYS	1	0.819	0.907	23.021	0.037	0.037	0.000	0.000	0.000	0.000
26	A	77	THR	0	-0.105	-0.077	17.436	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	78	LYS	1	0.767	0.878	20.133	0.150	0.150	0.000	0.000	0.000	0.000
28	A	79	SER	0	0.018	0.012	22.946	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	80	SER	0	-0.061	-0.032	24.511	0.013	0.013	0.000	0.000	0.000	0.000
30	A	81	GLY	0	0.018	0.015	22.769	0.010	0.010	0.000	0.000	0.000	0.000
31	A	82	TRP	0	-0.007	0.000	20.253	0.007	0.007	0.000	0.000	0.000	0.000
32	A	83	ILE	0	-0.009	-0.006	14.966	-0.025	-0.025	0.000	0.000	0.000	0.000
33	A	84	LYS	1	0.794	0.879	9.833	0.275	0.275	0.000	0.000	0.000	0.000
34	A	85	LEU	0	0.000	0.000	11.918	-0.068	-0.068	0.000	0.000	0.000	0.000
35	A	86	PRO	0	-0.016	0.006	6.333	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	87	SER	0	-0.026	-0.010	7.660	0.174	0.174	0.000	0.000	0.000	0.000
37	A	88	PHE	0	0.049	0.016	2.573	-2.105	-0.614	1.714	-1.173	-2.033	-0.011
38	A	89	LYS	1	0.883	0.935	5.213	-2.742	-2.742	0.000	0.000	0.000	0.000
39	A	90	SER	0	0.023	0.008	6.880	-0.631	-0.631	0.000	0.000	0.000	0.000
40	A	91	ASN	0	0.107	0.048	7.512	0.319	0.319	0.000	0.000	0.000	0.000
41	A	92	ARG	1	0.895	0.955	8.759	-0.992	-0.992	0.000	0.000	0.000	0.000
42	A	93	ASP	-1	-0.893	-0.955	7.162	0.985	0.985	0.000	0.000	0.000	0.000
43	A	94	HIS	1	0.790	0.888	4.171	-2.037	-1.928	-0.001	-0.009	-0.099	0.000
44	A	95	ILE	0	0.040	0.030	8.776	-0.059	-0.059	0.000	0.000	0.000	0.000
45	A	96	ARG	1	0.946	0.966	12.613	0.101	0.101	0.000	0.000	0.000	0.000
46	A	97	GLY	0	0.057	0.029	13.974	-0.021	-0.021	0.000	0.000	0.000	0.000
47	A	98	LEU	0	-0.021	0.001	15.605	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	99	LYS	1	0.830	0.906	17.675	-0.059	-0.059	0.000	0.000	0.000	0.000
49	A	100	LEU	0	-0.006	-0.005	17.629	0.011	0.011	0.000	0.000	0.000	0.000
50	A	101	PRO	0	-0.041	-0.016	21.687	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	112	ASP	-1	-0.796	-0.880	10.583	1.177	1.177	0.000	0.000	0.000	0.000
52	A	113	CYS	0	-0.015	-0.016	11.340	-0.135	-0.135	0.000	0.000	0.000	0.000
53	A	114	ARG	1	0.842	0.911	10.383	-0.564	-0.564	0.000	0.000	0.000	0.000
54	A	115	ILE	0	0.000	0.004	10.632	-0.134	-0.134	0.000	0.000	0.000	0.000
55	A	116	PHE	0	0.059	0.027	12.787	0.007	0.007	0.000	0.000	0.000	0.000
56	A	117	THR	0	0.055	0.024	13.844	0.016	0.016	0.000	0.000	0.000	0.000
57	A	118	ARG	1	0.855	0.914	10.128	-0.570	-0.570	0.000	0.000	0.000	0.000
58	A	119	CYS	0	-0.057	-0.027	12.435	0.093	0.093	0.000	0.000	0.000	0.000
59	A	120	ILE	0	0.003	0.012	14.940	0.007	0.007	0.000	0.000	0.000	0.000
60	A	121	GLN	0	0.001	-0.011	8.068	0.044	0.044	0.000	0.000	0.000	0.000
61	A	122	VAL	0	-0.009	0.007	12.364	-0.027	-0.027	0.000	0.000	0.000	0.000
62	A	123	GLU	-1	-0.817	-0.924	14.243	0.109	0.109	0.000	0.000	0.000	0.000
63	A	124	GLY	0	0.038	0.001	15.880	-0.028	-0.028	0.000	0.000	0.000	0.000
64	A	125	GLN	0	-0.051	-0.006	18.368	-0.023	-0.023	0.000	0.000	0.000	0.000
65	A	126	GLY	0	0.031	0.011	17.076	0.002	0.002	0.000	0.000	0.000	0.000
66	A	127	PHE	0	-0.023	-0.020	16.257	-0.042	-0.042	0.000	0.000	0.000	0.000
67	A	128	GLU	-1	-0.760	-0.839	15.672	0.332	0.332	0.000	0.000	0.000	0.000
68	A	129	TYR	0	-0.040	-0.049	12.475	0.016	0.016	0.000	0.000	0.000	0.000
69	A	130	VAL	0	0.009	0.004	13.864	0.025	0.025	0.000	0.000	0.000	0.000
70	A	131	ILE	0	0.019	0.014	14.197	0.001	0.001	0.000	0.000	0.000	0.000
71	A	132	PHE	0	0.007	0.014	15.051	-0.038	-0.038	0.000	0.000	0.000	0.000
72	A	133	PHE	0	0.059	0.009	17.254	0.025	0.025	0.000	0.000	0.000	0.000
73	A	134	GLN	0	0.044	0.025	19.037	-0.020	-0.020	0.000	0.000	0.000	0.000
74	A	135	PRO	0	0.032	0.002	19.446	0.013	0.013	0.000	0.000	0.000	0.000
75	A	136	THR	0	-0.039	-0.017	22.107	0.006	0.006	0.000	0.000	0.000	0.000
76	A	137	GLN	0	-0.021	-0.020	25.699	0.011	0.011	0.000	0.000	0.000	0.000
77	A	138	LYS	1	0.850	0.938	23.730	0.008	0.008	0.000	0.000	0.000	0.000
78	A	139	LYS	1	0.877	0.929	23.836	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	140	SER	0	-0.041	-0.050	19.675	-0.012	-0.012	0.000	0.000	0.000	0.000
80	A	141	VAL	0	0.006	0.014	20.492	0.003	0.003	0.000	0.000	0.000	0.000
81	A	142	CYS	0	-0.056	-0.007	18.614	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	143	LEU	0	-0.014	0.001	18.673	-0.011	-0.011	0.000	0.000	0.000	0.000
83	A	144	PHE	0	0.048	-0.011	18.528	0.024	0.024	0.000	0.000	0.000	0.000
84	A	145	GLN	0	0.057	0.030	20.027	-0.036	-0.036	0.000	0.000	0.000	0.000
85	A	146	PRO	0	-0.063	-0.023	20.680	0.029	0.029	0.000	0.000	0.000	0.000
86	A	147	GLY	0	0.109	0.054	21.233	-0.021	-0.021	0.000	0.000	0.000	0.000
87	A	148	SER	0	0.039	-0.001	22.260	0.009	0.009	0.000	0.000	0.000	0.000
88	A	149	TYR	0	-0.068	-0.038	19.716	0.008	0.008	0.000	0.000	0.000	0.000
89	A	150	LEU	0	-0.061	-0.022	20.092	0.015	0.015	0.000	0.000	0.000	0.000
90	A	151	GLU	-1	-0.824	-0.902	24.174	0.113	0.113	0.000	0.000	0.000	0.000
91	A	152	GLY	0	-0.033	-0.028	27.938	0.011	0.011	0.000	0.000	0.000	0.000
92	A	153	PRO	0	-0.072	-0.013	30.909	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	154	PRO	0	0.027	-0.006	32.822	0.001	0.001	0.000	0.000	0.000	0.000
94	A	155	GLY	0	0.011	0.018	31.851	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	156	PHE	0	-0.039	-0.032	30.621	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	157	ALA	0	0.030	0.023	26.128	0.007	0.007	0.000	0.000	0.000	0.000
97	A	158	HIS	0	0.023	0.012	27.003	-0.011	-0.011	0.000	0.000	0.000	0.000
98	A	159	GLY	0	0.040	0.025	27.103	0.008	0.008	0.000	0.000	0.000	0.000
99	A	160	GLY	0	0.002	-0.014	26.753	0.002	0.002	0.000	0.000	0.000	0.000
100	A	161	SER	0	-0.032	-0.020	22.823	0.017	0.017	0.000	0.000	0.000	0.000
101	A	162	LEU	0	0.058	0.018	22.452	0.014	0.014	0.000	0.000	0.000	0.000
102	A	163	ALA	0	-0.008	-0.013	23.774	0.001	0.001	0.000	0.000	0.000	0.000
103	A	164	ALA	0	0.011	0.006	20.247	0.003	0.003	0.000	0.000	0.000	0.000
104	A	165	MET	0	-0.006	0.010	16.059	0.029	0.029	0.000	0.000	0.000	0.000
105	A	166	MET	0	-0.031	0.031	19.805	-0.009	-0.009	0.000	0.000	0.000	0.000
106	A	167	ASP	-1	-0.822	-0.885	21.062	0.223	0.223	0.000	0.000	0.000	0.000
107	A	168	GLU	-1	-0.748	-0.852	13.200	0.483	0.483	0.000	0.000	0.000	0.000
108	A	169	THR	0	-0.022	-0.035	17.130	-0.011	-0.011	0.000	0.000	0.000	0.000
109	A	170	PHE	0	-0.019	0.001	18.762	-0.023	-0.023	0.000	0.000	0.000	0.000
110	A	171	SER	0	0.000	0.008	17.617	-0.011	-0.011	0.000	0.000	0.000	0.000
111	A	172	LYS	1	0.784	0.870	11.424	-0.505	-0.505	0.000	0.000	0.000	0.000
112	A	173	THR	0	-0.001	-0.003	16.307	-0.040	-0.040	0.000	0.000	0.000	0.000
113	A	174	ALA	0	0.017	-0.003	19.354	-0.023	-0.023	0.000	0.000	0.000	0.000
114	A	175	PHE	0	-0.010	0.009	14.259	-0.013	-0.013	0.000	0.000	0.000	0.000
115	A	176	LEU	0	-0.003	-0.008	14.258	-0.025	-0.025	0.000	0.000	0.000	0.000
116	A	177	ALA	0	-0.041	-0.009	18.290	-0.021	-0.021	0.000	0.000	0.000	0.000
117	A	178	GLY	0	0.007	-0.001	21.725	-0.013	-0.013	0.000	0.000	0.000	0.000
118	A	179	GLU	-1	-0.884	-0.932	20.082	0.042	0.042	0.000	0.000	0.000	0.000
119	A	180	GLY	0	-0.002	-0.005	21.172	0.009	0.009	0.000	0.000	0.000	0.000
120	A	181	LEU	0	-0.046	-0.029	16.213	0.016	0.016	0.000	0.000	0.000	0.000
121	A	182	PHE	0	0.015	0.007	20.260	0.023	0.023	0.000	0.000	0.000	0.000
122	A	183	THR	0	0.003	-0.022	22.868	-0.019	-0.019	0.000	0.000	0.000	0.000
123	A	184	LEU	0	-0.019	0.003	24.703	0.000	0.000	0.000	0.000	0.000	0.000
124	A	185	SER	0	-0.045	-0.029	28.120	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	186	LEU	0	0.038	0.018	24.861	0.000	0.000	0.000	0.000	0.000	0.000
126	A	187	ASN	0	-0.033	0.000	28.641	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	188	ILE	0	0.047	0.007	27.025	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	189	ARG	1	0.853	0.926	31.241	-0.079	-0.079	0.000	0.000	0.000	0.000
129	A	190	PHE	0	0.043	0.007	29.174	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	191	LYS	1	0.807	0.902	33.738	-0.071	-0.071	0.000	0.000	0.000	0.000
131	A	192	ASN	0	0.011	0.008	34.043	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	193	LEU	0	0.020	0.017	32.466	0.006	0.006	0.000	0.000	0.000	0.000
133	A	194	ILE	0	0.021	0.009	26.509	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	195	PRO	0	0.011	0.011	29.664	0.008	0.008	0.000	0.000	0.000	0.000
135	A	196	VAL	0	0.019	0.024	25.816	0.004	0.004	0.000	0.000	0.000	0.000
136	A	197	ASP	-1	-0.868	-0.931	23.587	0.118	0.118	0.000	0.000	0.000	0.000
137	A	198	SER	0	-0.096	-0.050	25.725	-0.014	-0.014	0.000	0.000	0.000	0.000
138	A	199	LEU	0	-0.016	-0.019	23.210	0.012	0.012	0.000	0.000	0.000	0.000
139	A	200	VAL	0	-0.045	-0.026	23.836	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	201	VAL	0	0.018	0.013	23.371	0.006	0.006	0.000	0.000	0.000	0.000
141	A	202	MET	0	-0.039	-0.028	22.293	0.006	0.006	0.000	0.000	0.000	0.000
142	A	203	ASP	-1	-0.766	-0.855	23.038	0.041	0.041	0.000	0.000	0.000	0.000
143	A	204	VAL	0	0.000	-0.011	22.708	0.009	0.009	0.000	0.000	0.000	0.000
144	A	205	GLU	-1	-0.868	-0.917	24.690	0.019	0.019	0.000	0.000	0.000	0.000
145	A	206	VAL	0	0.004	-0.005	24.705	0.009	0.009	0.000	0.000	0.000	0.000
146	A	207	ASP	-1	-0.867	-0.905	27.400	0.043	0.043	0.000	0.000	0.000	0.000
147	A	208	LYS	1	0.789	0.881	30.370	-0.051	-0.051	0.000	0.000	0.000	0.000
148	A	209	ILE	0	0.002	-0.010	26.730	0.007	0.007	0.000	0.000	0.000	0.000
149	A	210	GLU	-1	-0.766	-0.839	30.410	0.039	0.039	0.000	0.000	0.000	0.000
150	A	211	ASP	-1	-0.907	-0.952	32.301	0.048	0.048	0.000	0.000	0.000	0.000
151	A	212	GLN	0	0.015	0.009	29.482	0.006	0.006	0.000	0.000	0.000	0.000
152	A	213	LYS	1	0.872	0.945	28.024	-0.053	-0.053	0.000	0.000	0.000	0.000
153	A	214	LEU	0	0.003	0.022	23.658	-0.009	-0.009	0.000	0.000	0.000	0.000
154	A	215	TYR	0	-0.081	-0.074	27.429	0.012	0.012	0.000	0.000	0.000	0.000
155	A	216	MET	0	-0.026	0.003	23.136	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	217	SER	0	-0.042	-0.033	27.976	0.006	0.006	0.000	0.000	0.000	0.000
157	A	218	CYS	0	-0.014	-0.014	25.640	0.004	0.004	0.000	0.000	0.000	0.000
158	A	219	ILE	0	-0.062	-0.033	27.831	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	220	ALA	0	0.035	0.026	26.869	0.000	0.000	0.000	0.000	0.000	0.000
160	A	221	HIS	1	0.773	0.849	27.885	-0.045	-0.045	0.000	0.000	0.000	0.000
161	A	222	SER	0	0.071	0.022	28.188	0.005	0.005	0.000	0.000	0.000	0.000
162	A	223	ARG	1	0.851	0.888	27.475	0.002	0.002	0.000	0.000	0.000	0.000
163	A	224	ASP	-1	-0.811	-0.881	29.679	0.027	0.027	0.000	0.000	0.000	0.000
164	A	225	GLN	0	-0.063	-0.035	32.006	0.000	0.000	0.000	0.000	0.000	0.000
165	A	226	GLN	0	-0.041	-0.012	33.846	0.001	0.001	0.000	0.000	0.000	0.000
166	A	227	THR	0	-0.015	-0.003	33.240	0.003	0.003	0.000	0.000	0.000	0.000
167	A	228	VAL	0	-0.006	0.004	32.509	0.003	0.003	0.000	0.000	0.000	0.000
168	A	229	TYR	0	0.024	0.017	28.482	0.000	0.000	0.000	0.000	0.000	0.000
169	A	230	ALA	0	-0.007	-0.013	29.589	0.003	0.003	0.000	0.000	0.000	0.000
170	A	231	LYS	1	0.964	0.994	30.756	-0.055	-0.055	0.000	0.000	0.000	0.000
171	A	232	SER	0	-0.029	-0.054	27.091	0.002	0.002	0.000	0.000	0.000	0.000
172	A	233	SER	0	0.032	0.007	29.150	-0.009	-0.009	0.000	0.000	0.000	0.000
173	A	234	GLY	0	0.009	0.014	27.286	0.008	0.008	0.000	0.000	0.000	0.000
174	A	235	VAL	0	-0.040	-0.005	28.145	-0.009	-0.009	0.000	0.000	0.000	0.000
175	A	236	PHE	0	0.007	-0.004	21.376	0.006	0.006	0.000	0.000	0.000	0.000
176	A	237	LEU	0	0.015	0.009	25.502	-0.014	-0.014	0.000	0.000	0.000	0.000
177	A	238	GLN	0	-0.027	-0.030	24.031	0.011	0.011	0.000	0.000	0.000	0.000
178	A	239	LEU	0	-0.028	-0.015	18.787	0.007	0.007	0.000	0.000	0.000	0.000
179	A	240	GLN	0	0.006	0.004	23.473	-0.015	-0.015	0.000	0.000	0.000	0.000
180	A	241	LEU	0	-0.010	0.008	22.792	0.005	0.005	0.000	0.000	0.000	0.000
181	A	242	GLU	-1	-0.883	-0.941	25.215	0.080	0.080	0.000	0.000	0.000	0.000
182	A	243	GLU	-1	-0.960	-0.973	26.051	0.007	0.007	0.000	0.000	0.000	0.000
183	A	244	GLU	-1	-0.889	-0.930	24.747	0.074	0.074	0.000	0.000	0.000	0.000
184	A	245	SER	0	-0.022	-0.015	27.847	-0.008	-0.008	0.000	0.000	0.000	0.000
185	A	246	PRO	0	-0.037	-0.011	26.937	0.005	0.005	0.000	0.000	0.000	0.000
186	A	247	GLN	0	0.004	0.002	22.225	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:52:LEU)