FMO DATABASE

FMODB ID: 3J88L

Calculation Name: 3L9D-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: 3L9D

Chain ID: A

ChEMBL ID:
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UniProt ID: Q8DU97

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	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	199
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2410519.197316
FMO2-HF: Nuclear repulsion	2327075.079704
FMO2-HF: Total energy	-83444.117613
FMO2-MP2: Total energy	-83687.4159

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:1:MET)

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

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.
-12.907	-2.984	7.509	-3.921	-13.511	-0.025

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.021 / q_NPA : -0.013

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	3	TRP	0	0.036	-0.018	2.762	-4.329	2.267	2.802	-2.431	-6.968	-0.015
4	A	4	GLU	-1	-0.935	-0.963	4.605	-0.950	-0.893	0.008	0.082	-0.147	0.000
5	A	5	GLU	-1	-0.866	-0.913	6.389	0.368	0.368	0.000	0.000	0.000	0.000
6	A	6	PHE	0	-0.005	-0.007	2.676	-3.132	-1.663	1.839	-0.718	-2.591	-0.009
7	A	7	LEU	0	-0.007	-0.040	4.522	-0.284	-0.170	-0.001	-0.015	-0.097	0.000
8	A	8	ASP	-1	-0.905	-0.930	6.941	-0.158	-0.158	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.068	0.025	8.238	0.016	0.016	0.000	0.000	0.000	0.000
10	A	10	TYR	0	-0.018	-0.021	6.293	0.137	0.137	0.000	0.000	0.000	0.000
11	A	11	ILE	0	-0.022	-0.023	11.079	0.037	0.037	0.000	0.000	0.000	0.000
12	A	12	GLN	0	-0.018	0.000	13.178	0.023	0.023	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.044	0.031	14.039	0.020	0.020	0.000	0.000	0.000	0.000
14	A	14	VAL	0	-0.018	-0.016	14.673	0.024	0.024	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.018	0.000	17.024	0.018	0.018	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.808	-0.898	18.333	-0.114	-0.114	0.000	0.000	0.000	0.000
17	A	17	LEU	0	0.002	0.002	17.510	0.014	0.014	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.859	0.948	19.819	0.177	0.177	0.000	0.000	0.000	0.000
19	A	19	ILE	0	-0.027	-0.017	22.931	0.010	0.010	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.846	0.929	21.549	0.104	0.104	0.000	0.000	0.000	0.000
21	A	21	PHE	0	0.037	-0.003	21.659	0.009	0.009	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.859	0.923	25.567	0.114	0.114	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.009	-0.003	28.881	0.005	0.005	0.000	0.000	0.000	0.000
24	A	24	ILE	0	0.030	0.033	28.585	0.005	0.005	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.837	0.922	31.940	0.068	0.068	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.916	0.950	32.145	0.070	0.070	0.000	0.000	0.000	0.000
27	A	27	GLN	0	-0.043	-0.023	32.642	0.006	0.006	0.000	0.000	0.000	0.000
28	A	28	PHE	0	0.028	0.020	34.834	0.003	0.003	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.912	0.962	37.648	0.052	0.052	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.940	0.977	38.760	0.045	0.045	0.000	0.000	0.000	0.000
31	A	31	GLN	0	-0.033	-0.002	39.850	0.002	0.002	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.914	0.961	42.880	0.036	0.036	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.940	0.975	39.696	0.040	0.040	0.000	0.000	0.000	0.000
34	A	34	HIS	0	0.073	0.032	38.302	0.000	0.000	0.000	0.000	0.000	0.000
35	A	35	SER	0	-0.061	-0.044	34.937	0.000	0.000	0.000	0.000	0.000	0.000
36	A	36	PRO	0	0.018	0.021	33.842	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	37	ILE	0	0.001	0.011	28.876	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.805	-0.897	32.274	-0.057	-0.057	0.000	0.000	0.000	0.000
39	A	39	PHE	0	-0.055	-0.044	28.365	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	40	VAL	0	0.032	0.027	24.106	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	41	THR	0	-0.027	-0.004	23.416	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.066	0.015	19.842	0.001	0.001	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.890	0.946	16.144	0.251	0.251	0.000	0.000	0.000	0.000
44	A	44	VAL	0	0.083	0.058	10.109	0.002	0.002	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.777	0.902	10.362	0.378	0.378	0.000	0.000	0.000	0.000
46	A	46	PRO	0	0.010	-0.012	10.128	-0.042	-0.042	0.000	0.000	0.000	0.000
47	A	47	ILE	0	0.092	0.035	6.149	-0.024	-0.024	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.790	-0.895	7.949	-0.625	-0.625	0.000	0.000	0.000	0.000
49	A	49	SER	0	-0.045	-0.021	10.446	0.054	0.054	0.000	0.000	0.000	0.000
50	A	50	ILE	0	0.000	-0.006	5.096	0.050	0.050	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.906	0.948	5.597	0.812	0.812	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.872	-0.923	7.893	-0.034	-0.034	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.908	0.945	10.597	0.244	0.244	0.000	0.000	0.000	0.000
54	A	54	MET	0	-0.039	0.007	4.432	-0.367	-0.218	-0.001	-0.015	-0.133	0.000
55	A	55	VAL	0	0.010	0.003	9.454	0.110	0.110	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.027	-0.020	11.840	0.030	0.030	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.786	0.871	11.631	0.253	0.253	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.041	0.038	12.796	0.020	0.020	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.020	0.004	7.694	0.048	0.048	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.917	0.943	7.882	-0.363	-0.363	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.923	0.932	2.345	-6.475	-5.273	1.570	-0.513	-2.259	0.001
62	A	62	GLU	-1	-0.825	-0.913	3.841	1.079	1.407	0.004	-0.099	-0.232	-0.001
63	A	63	ASN	0	-0.051	-0.029	5.980	-0.056	-0.056	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.010	-0.008	2.459	-0.436	-0.428	1.288	-0.212	-1.084	-0.001
65	A	65	THR	0	-0.010	-0.006	6.388	-0.030	-0.030	0.000	0.000	0.000	0.000
66	A	66	GLN	0	-0.065	-0.037	7.963	0.105	0.105	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.761	-0.855	9.897	0.022	0.022	0.000	0.000	0.000	0.000
68	A	68	MET	0	-0.133	-0.060	8.098	0.010	0.010	0.000	0.000	0.000	0.000
69	A	69	GLN	0	0.050	0.012	10.503	-0.012	-0.012	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.722	-0.839	12.504	-0.298	-0.298	0.000	0.000	0.000	0.000
71	A	71	ILE	0	0.009	0.019	6.705	0.012	0.012	0.000	0.000	0.000	0.000
72	A	72	ALA	0	0.035	0.023	10.612	0.034	0.034	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.034	0.029	13.321	0.017	0.017	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.061	-0.061	16.440	0.009	0.009	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.909	0.965	20.051	0.146	0.146	0.000	0.000	0.000	0.000
76	A	76	ILE	0	0.001	0.001	23.389	0.002	0.002	0.000	0.000	0.000	0.000
77	A	77	MET	0	-0.029	-0.006	25.810	0.001	0.001	0.000	0.000	0.000	0.000
78	A	78	VAL	0	0.027	0.006	29.594	0.002	0.002	0.000	0.000	0.000	0.000
79	A	79	GLN	0	0.014	-0.004	32.798	0.000	0.000	0.000	0.000	0.000	0.000
80	A	80	PHE	0	0.015	0.006	36.299	0.001	0.001	0.000	0.000	0.000	0.000
81	A	81	VAL	0	0.035	0.012	35.252	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.760	-0.851	35.498	-0.041	-0.041	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.782	-0.885	35.205	-0.050	-0.050	0.000	0.000	0.000	0.000
84	A	84	VAL	0	-0.005	-0.011	30.334	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	85	ASN	0	0.037	0.008	31.947	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.883	-0.923	33.879	-0.044	-0.044	0.000	0.000	0.000	0.000
87	A	87	VAL	0	-0.079	-0.056	28.727	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.028	-0.008	28.001	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.848	-0.924	30.172	-0.042	-0.042	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.071	-0.037	31.098	0.000	0.000	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.031	-0.031	25.149	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.815	0.883	27.036	0.047	0.047	0.000	0.000	0.000	0.000
93	A	93	GLN	0	-0.045	-0.004	28.810	0.004	0.004	0.000	0.000	0.000	0.000
94	A	94	ARG	1	0.780	0.869	25.731	0.079	0.079	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.979	0.969	27.049	0.037	0.037	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.796	-0.849	23.775	-0.080	-0.080	0.000	0.000	0.000	0.000
97	A	97	MET	0	-0.013	0.002	21.006	-0.013	-0.013	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.917	0.972	21.130	0.065	0.065	0.000	0.000	0.000	0.000
99	A	99	VAL	0	0.038	0.017	21.331	-0.013	-0.013	0.000	0.000	0.000	0.000
100	A	100	ILE	0	-0.032	-0.008	17.444	0.013	0.013	0.000	0.000	0.000	0.000
101	A	101	GLN	0	-0.010	0.001	19.096	0.017	0.017	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.762	-0.836	22.783	-0.067	-0.067	0.000	0.000	0.000	0.000
103	A	103	ARG	1	0.881	0.933	19.749	0.092	0.092	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.761	-0.858	25.882	-0.056	-0.056	0.000	0.000	0.000	0.000
105	A	105	TYR	0	-0.050	-0.043	23.953	0.001	0.001	0.000	0.000	0.000	0.000
106	A	106	ILE	0	0.000	-0.014	29.281	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	107	ASN	0	-0.022	-0.027	32.336	0.003	0.003	0.000	0.000	0.000	0.000
108	A	108	ASN	0	-0.013	0.025	30.642	0.007	0.007	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.013	-0.046	33.402	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	110	LYS	1	0.820	0.936	33.765	0.042	0.042	0.000	0.000	0.000	0.000
111	A	111	PRO	0	0.049	0.031	37.007	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	112	SER	0	-0.004	-0.007	36.486	0.001	0.001	0.000	0.000	0.000	0.000
113	A	113	GLY	0	0.013	0.010	32.668	0.000	0.000	0.000	0.000	0.000	0.000
114	A	114	TYR	0	-0.029	-0.045	23.638	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.887	0.953	29.392	0.055	0.055	0.000	0.000	0.000	0.000
116	A	116	SER	0	-0.047	-0.021	24.793	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	117	TYR	0	0.031	-0.004	26.636	0.005	0.005	0.000	0.000	0.000	0.000
118	A	118	HIS	0	-0.060	-0.031	20.463	0.002	0.002	0.000	0.000	0.000	0.000
119	A	119	VAL	0	0.040	0.016	22.485	0.009	0.009	0.000	0.000	0.000	0.000
120	A	120	ILE	0	-0.019	0.005	16.840	-0.014	-0.014	0.000	0.000	0.000	0.000
121	A	121	VAL	0	-0.013	-0.014	18.356	0.019	0.019	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.877	-0.937	16.474	-0.113	-0.113	0.000	0.000	0.000	0.000
123	A	123	TYR	0	-0.044	-0.086	16.045	0.027	0.027	0.000	0.000	0.000	0.000
124	A	124	PRO	0	0.008	0.008	15.622	-0.023	-0.023	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.026	-0.009	13.235	0.004	0.004	0.000	0.000	0.000	0.000
126	A	126	ASP	-1	-0.851	-0.920	15.337	-0.057	-0.057	0.000	0.000	0.000	0.000
127	A	127	THR	0	0.010	0.000	12.260	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	128	ILE	0	0.034	-0.003	15.638	0.015	0.015	0.000	0.000	0.000	0.000
129	A	129	SER	0	-0.024	0.003	13.297	0.021	0.021	0.000	0.000	0.000	0.000
130	A	130	GLY	0	0.032	0.020	15.664	0.024	0.024	0.000	0.000	0.000	0.000
131	A	131	GLN	0	-0.039	-0.016	15.238	-0.017	-0.017	0.000	0.000	0.000	0.000
132	A	132	ARG	1	0.843	0.923	10.146	0.047	0.047	0.000	0.000	0.000	0.000
133	A	133	ILE	0	0.039	0.026	13.115	-0.009	-0.009	0.000	0.000	0.000	0.000
134	A	134	ILE	0	-0.020	0.002	10.063	-0.042	-0.042	0.000	0.000	0.000	0.000
135	A	135	MET	0	0.007	0.016	11.779	0.070	0.070	0.000	0.000	0.000	0.000
136	A	136	ALA	0	-0.045	-0.021	12.941	-0.048	-0.048	0.000	0.000	0.000	0.000
137	A	137	GLU	-1	-0.806	-0.887	15.542	-0.139	-0.139	0.000	0.000	0.000	0.000
138	A	138	ILE	0	-0.044	-0.017	17.666	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	139	GLN	0	-0.026	-0.023	19.964	0.021	0.021	0.000	0.000	0.000	0.000
140	A	140	ILE	0	-0.005	0.003	23.305	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	141	ARG	1	0.856	0.911	23.547	0.114	0.114	0.000	0.000	0.000	0.000
142	A	142	THR	0	0.061	0.005	29.181	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	143	LEU	0	0.015	-0.007	31.236	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	144	ALA	0	0.036	0.026	32.180	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	145	MET	0	0.014	0.039	29.951	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	146	ASN	0	0.016	0.008	26.244	-0.011	-0.011	0.000	0.000	0.000	0.000
147	A	147	PHE	0	-0.010	0.007	28.248	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	148	TRP	0	0.043	0.016	28.545	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	149	ALA	0	0.003	0.004	25.712	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	150	THR	0	-0.077	-0.053	24.986	-0.011	-0.011	0.000	0.000	0.000	0.000
151	A	151	ILE	0	-0.005	-0.001	25.780	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.873	-0.940	25.784	-0.090	-0.090	0.000	0.000	0.000	0.000
153	A	153	HIS	0	0.031	0.023	18.563	0.004	0.004	0.000	0.000	0.000	0.000
154	A	154	SER	0	-0.046	-0.025	22.996	-0.010	-0.010	0.000	0.000	0.000	0.000
155	A	155	LEU	0	-0.050	-0.024	24.463	0.000	0.000	0.000	0.000	0.000	0.000
156	A	156	ASN	0	-0.046	-0.038	23.322	0.000	0.000	0.000	0.000	0.000	0.000
157	A	157	TYR	0	0.019	0.009	17.221	0.001	0.001	0.000	0.000	0.000	0.000
158	A	158	LYS	1	0.916	0.968	22.046	0.082	0.082	0.000	0.000	0.000	0.000
159	A	159	TYR	0	-0.037	-0.038	24.440	0.003	0.003	0.000	0.000	0.000	0.000
160	A	160	HIS	0	0.029	0.026	19.986	0.006	0.006	0.000	0.000	0.000	0.000
161	A	161	GLY	0	-0.016	0.004	23.401	0.007	0.007	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.972	-0.968	25.566	-0.031	-0.031	0.000	0.000	0.000	0.000
163	A	163	PHE	0	-0.075	-0.044	27.397	0.000	0.000	0.000	0.000	0.000	0.000
164	A	164	PRO	0	0.019	0.000	31.100	0.004	0.004	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.727	-0.844	34.382	-0.034	-0.034	0.000	0.000	0.000	0.000
166	A	166	ASP	-1	-0.813	-0.891	37.476	-0.042	-0.042	0.000	0.000	0.000	0.000
167	A	167	ILE	0	0.045	0.014	31.688	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	168	LYS	1	0.937	0.975	33.728	0.035	0.035	0.000	0.000	0.000	0.000
169	A	169	ARG	1	0.856	0.909	34.713	0.033	0.033	0.000	0.000	0.000	0.000
170	A	170	ARG	1	0.876	0.935	36.142	0.046	0.046	0.000	0.000	0.000	0.000
171	A	171	LEU	0	0.017	0.019	30.373	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.839	-0.916	34.281	-0.038	-0.038	0.000	0.000	0.000	0.000
173	A	173	LEU	0	-0.024	0.015	36.177	0.000	0.000	0.000	0.000	0.000	0.000
174	A	174	THR	0	-0.008	-0.036	35.295	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	SER	0	-0.049	-0.028	34.005	0.000	0.000	0.000	0.000	0.000	0.000
176	A	176	LYS	1	0.874	0.919	35.506	0.038	0.038	0.000	0.000	0.000	0.000
177	A	177	ILE	0	-0.014	-0.003	38.896	0.001	0.001	0.000	0.000	0.000	0.000
178	A	178	ALA	0	-0.020	-0.011	35.015	0.000	0.000	0.000	0.000	0.000	0.000
179	A	179	PHE	0	0.031	0.010	36.624	0.000	0.000	0.000	0.000	0.000	0.000
180	A	180	GLN	0	0.015	0.004	38.094	0.002	0.002	0.000	0.000	0.000	0.000
181	A	181	LEU	0	0.009	0.026	38.501	0.001	0.001	0.000	0.000	0.000	0.000
182	A	182	ASP	-1	-0.785	-0.882	35.768	-0.056	-0.056	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.860	-0.938	39.390	-0.039	-0.039	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.906	-0.960	41.845	-0.031	-0.031	0.000	0.000	0.000	0.000
185	A	185	MET	0	-0.018	-0.009	41.673	0.001	0.001	0.000	0.000	0.000	0.000
186	A	186	ARG	1	0.713	0.809	39.793	0.040	0.040	0.000	0.000	0.000	0.000
187	A	187	GLN	0	-0.020	-0.003	42.746	0.002	0.002	0.000	0.000	0.000	0.000
188	A	188	ILE	0	0.025	0.026	46.343	0.001	0.001	0.000	0.000	0.000	0.000
189	A	189	ARG	1	0.820	0.889	41.785	0.035	0.035	0.000	0.000	0.000	0.000
190	A	190	ASP	-1	-0.910	-0.961	44.912	-0.034	-0.034	0.000	0.000	0.000	0.000
191	A	191	ASP	-1	-0.885	-0.925	47.162	-0.030	-0.030	0.000	0.000	0.000	0.000
192	A	192	ILE	0	0.008	0.000	43.834	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	193	LYS	1	0.780	0.887	39.887	0.042	0.042	0.000	0.000	0.000	0.000
194	A	194	GLU	-1	-0.915	-0.953	45.228	-0.029	-0.029	0.000	0.000	0.000	0.000
195	A	195	ALA	0	0.021	0.012	48.444	0.000	0.000	0.000	0.000	0.000	0.000
196	A	196	GLN	0	-0.024	-0.014	41.687	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	197	LEU	0	-0.090	-0.037	43.744	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	198	LEU	0	-0.013	0.002	46.891	0.001	0.001	0.000	0.000	0.000	0.000
199	A	199	PHE	0	0.005	0.000	42.679	-0.001	-0.001	0.000	0.000	0.000	0.000

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