FMO DATABASE

FMODB ID: MNJJZ

Calculation Name: 3L7N-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3L7N

Chain ID: A

ChEMBL ID:

UniProt ID: Q8DTU5

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:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	234
LigandResidueName
LigandFragmentNumber	0
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3061278.421953
FMO2-HF: Nuclear repulsion	2967720.49836
FMO2-HF: Total energy	-93557.923592
FMO2-MP2: Total energy	-93826.949619

3D Structure Molmil

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.
-8.709	-0.125	4.588	-5.777	-7.393	-0.029

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 : 0.049 / q_NPA : 0.026

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	ILE	0	0.017	0.014	3.279	-0.749	1.034	0.018	-0.763	-1.038	0.002
4	A	4	HIS	0	0.007	0.000	5.430	0.766	0.766	0.000	0.000	0.000	0.000
5	A	5	PHE	0	0.013	-0.005	8.914	0.122	0.122	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.013	-0.011	11.915	0.063	0.063	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.002	-0.009	15.174	0.026	0.026	0.000	0.000	0.000	0.000
8	A	8	HIS	1	0.775	0.839	18.023	0.316	0.316	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.765	-0.904	21.537	-0.152	-0.152	0.000	0.000	0.000	0.000
10	A	10	THR	0	-0.137	-0.058	21.888	-0.017	-0.017	0.000	0.000	0.000	0.000
11	A	11	PHE	0	0.073	0.021	22.925	-0.008	-0.008	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.855	-0.915	20.908	-0.200	-0.200	0.000	0.000	0.000	0.000
13	A	13	ALA	0	-0.047	-0.021	18.872	-0.038	-0.038	0.000	0.000	0.000	0.000
14	A	14	PRO	0	0.013	-0.010	13.501	0.004	0.004	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.038	0.012	14.871	-0.010	-0.010	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.034	0.009	14.919	-0.032	-0.032	0.000	0.000	0.000	0.000
17	A	17	TYR	0	0.077	0.037	10.744	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.037	-0.010	10.158	-0.107	-0.107	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.010	0.005	10.924	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	20	TRP	0	-0.007	-0.017	5.338	-0.046	-0.046	0.000	0.000	0.000	0.000
21	A	21	ALA	0	0.002	-0.007	6.978	0.057	0.057	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.036	-0.011	7.033	0.131	0.131	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.052	-0.037	9.373	0.157	0.157	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.741	0.834	5.990	0.007	0.007	0.000	0.000	0.000	0.000
25	A	25	GLY	0	-0.011	0.011	5.135	0.066	0.187	-0.001	-0.005	-0.115	0.000
26	A	26	HIS	0	-0.026	-0.007	2.422	-2.177	0.700	4.102	-3.004	-3.975	-0.023
27	A	27	ASP	-1	-0.958	-0.989	3.595	-1.807	-0.589	0.005	-0.590	-0.633	0.002
28	A	28	VAL	0	0.008	0.001	5.660	-0.702	-0.702	0.000	0.000	0.000	0.000
29	A	29	SER	0	0.000	0.012	8.226	0.350	0.350	0.000	0.000	0.000	0.000
30	A	30	MET	0	-0.032	-0.031	10.984	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.010	0.002	13.803	0.067	0.067	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.929	0.961	16.831	0.326	0.326	0.000	0.000	0.000	0.000
33	A	33	VAL	0	0.034	0.020	19.679	0.033	0.033	0.000	0.000	0.000	0.000
34	A	34	TYR	0	0.067	0.034	20.569	0.024	0.024	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.812	0.917	22.239	0.217	0.217	0.000	0.000	0.000	0.000
36	A	36	TYR	0	-0.049	-0.027	25.057	0.007	0.007	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.855	-0.918	19.746	-0.291	-0.291	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.870	0.919	21.521	0.197	0.197	0.000	0.000	0.000	0.000
39	A	39	LEU	0	0.067	0.040	17.542	-0.024	-0.024	0.000	0.000	0.000	0.000
40	A	40	PRO	0	0.018	0.033	13.586	0.051	0.051	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.952	0.964	16.305	0.292	0.292	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.909	-0.947	15.158	-0.281	-0.281	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.045	-0.023	11.935	-0.073	-0.073	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.894	-0.961	10.399	-0.529	-0.529	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.915	-0.949	9.771	-0.610	-0.610	0.000	0.000	0.000	0.000
46	A	46	PHE	0	-0.045	-0.020	6.475	-0.107	-0.107	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.809	-0.884	2.504	-5.767	-3.375	0.465	-1.404	-1.452	-0.010
48	A	48	MET	0	-0.033	-0.008	4.558	0.516	0.709	-0.001	-0.011	-0.180	0.000
49	A	49	LEU	0	-0.031	0.002	6.006	-0.167	-0.167	0.000	0.000	0.000	0.000
50	A	50	ILE	0	0.008	0.002	7.563	0.154	0.154	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.028	-0.016	11.048	0.005	0.005	0.000	0.000	0.000	0.000
52	A	52	MET	0	0.041	0.020	13.463	0.043	0.043	0.000	0.000	0.000	0.000
53	A	53	GLY	0	0.060	0.040	16.940	0.012	0.012	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.016	-0.028	20.684	-0.021	-0.021	0.000	0.000	0.000	0.000
55	A	55	PRO	0	0.020	0.028	23.645	0.008	0.008	0.000	0.000	0.000	0.000
56	A	56	GLN	0	-0.041	-0.006	24.949	0.002	0.002	0.000	0.000	0.000	0.000
57	A	57	SER	0	0.151	0.076	26.748	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	58	PRO	0	-0.048	-0.020	24.893	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	59	SER	0	-0.005	-0.009	26.623	0.001	0.001	0.000	0.000	0.000	0.000
60	A	60	SER	0	-0.033	0.003	28.926	0.005	0.005	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.053	-0.025	30.116	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.843	0.891	28.108	0.157	0.157	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.898	0.948	32.204	0.090	0.090	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.751	-0.868	32.704	-0.113	-0.113	0.000	0.000	0.000	0.000
65	A	65	PHE	0	0.049	0.032	28.805	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	66	PRO	0	-0.012	-0.007	29.764	-0.009	-0.009	0.000	0.000	0.000	0.000
67	A	67	TYR	0	-0.084	-0.029	25.324	0.000	0.000	0.000	0.000	0.000	0.000
68	A	68	TYR	0	-0.053	-0.036	23.281	-0.023	-0.023	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.815	-0.913	24.620	-0.165	-0.165	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.104	0.063	23.881	-0.018	-0.018	0.000	0.000	0.000	0.000
71	A	71	GLN	0	0.042	0.018	23.675	-0.012	-0.012	0.000	0.000	0.000	0.000
72	A	72	ALA	0	-0.041	-0.013	22.257	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.764	-0.876	19.389	-0.339	-0.339	0.000	0.000	0.000	0.000
74	A	74	VAL	0	0.005	0.006	18.911	-0.029	-0.029	0.000	0.000	0.000	0.000
75	A	75	LYS	1	0.889	0.936	20.033	0.160	0.160	0.000	0.000	0.000	0.000
76	A	76	LEU	0	0.006	0.016	14.265	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	77	ILE	0	0.051	0.018	15.476	-0.039	-0.039	0.000	0.000	0.000	0.000
78	A	78	GLN	0	-0.044	-0.023	15.998	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.783	0.889	16.260	0.330	0.330	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.048	0.015	11.893	0.001	0.001	0.000	0.000	0.000	0.000
81	A	81	ALA	0	0.037	0.012	12.983	0.007	0.007	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.873	0.953	14.935	0.246	0.246	0.000	0.000	0.000	0.000
83	A	83	SER	0	-0.059	-0.040	12.693	0.031	0.031	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.977	-0.981	12.068	-0.072	-0.072	0.000	0.000	0.000	0.000
85	A	85	LYS	1	0.832	0.926	8.018	0.882	0.882	0.000	0.000	0.000	0.000
86	A	86	ILE	0	0.044	0.037	5.518	0.119	0.119	0.000	0.000	0.000	0.000
87	A	87	ILE	0	-0.043	-0.026	8.615	-0.205	-0.205	0.000	0.000	0.000	0.000
88	A	88	VAL	0	0.029	0.009	10.109	0.089	0.089	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.012	0.011	12.415	-0.057	-0.057	0.000	0.000	0.000	0.000
90	A	90	VAL	0	-0.011	-0.015	15.276	0.031	0.031	0.000	0.000	0.000	0.000
91	A	91	CYM	-1	-0.768	-0.849	17.943	-0.177	-0.177	0.000	0.000	0.000	0.000
92	A	92	LEU	0	0.024	0.038	21.670	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	93	GLY	0	0.013	-0.003	17.936	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	94	ALA	0	-0.043	-0.036	18.661	-0.010	-0.010	0.000	0.000	0.000	0.000
95	A	95	GLN	0	-0.039	-0.042	19.825	0.014	0.014	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.020	-0.003	20.072	0.012	0.012	0.000	0.000	0.000	0.000
97	A	97	MET	0	-0.010	0.013	15.100	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	98	GLY	0	0.038	0.015	19.703	0.015	0.015	0.000	0.000	0.000	0.000
99	A	99	VAL	0	-0.019	-0.005	23.102	0.009	0.009	0.000	0.000	0.000	0.000
100	A	100	ALA	0	-0.057	-0.014	20.126	0.008	0.008	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.017	-0.010	16.865	0.001	0.001	0.000	0.000	0.000	0.000
102	A	102	GLY	0	-0.031	-0.012	22.814	0.017	0.017	0.000	0.000	0.000	0.000
103	A	103	ALA	0	-0.046	-0.017	26.009	0.011	0.011	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.867	-0.939	26.925	-0.130	-0.130	0.000	0.000	0.000	0.000
105	A	105	TYR	0	-0.078	-0.044	27.075	0.004	0.004	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.013	-0.015	28.724	0.008	0.008	0.000	0.000	0.000	0.000
107	A	107	HIS	0	-0.021	-0.024	30.427	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	108	SER	0	-0.038	-0.038	30.664	0.001	0.001	0.000	0.000	0.000	0.000
109	A	109	PRO	0	-0.036	-0.022	32.387	0.003	0.003	0.000	0.000	0.000	0.000
110	A	110	LYS	1	0.848	0.908	34.216	0.059	0.059	0.000	0.000	0.000	0.000
111	A	111	LYS	1	0.871	0.950	32.420	0.079	0.079	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.771	-0.838	29.311	-0.080	-0.080	0.000	0.000	0.000	0.000
113	A	113	ILE	0	-0.002	-0.006	29.635	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	114	GLY	0	0.060	0.028	29.016	0.007	0.007	0.000	0.000	0.000	0.000
115	A	115	ASN	0	-0.055	-0.053	26.962	-0.013	-0.013	0.000	0.000	0.000	0.000
116	A	116	TYR	0	0.045	0.019	28.257	0.008	0.008	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.011	-0.005	27.903	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	118	ILE	0	-0.058	-0.017	22.673	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	119	SER	0	0.011	-0.045	27.274	0.004	0.004	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.072	-0.026	22.762	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	121	THR	0	-0.030	-0.018	26.178	0.004	0.004	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.884	-0.962	27.139	-0.016	-0.016	0.000	0.000	0.000	0.000
123	A	123	ALA	0	-0.014	-0.007	24.954	0.004	0.004	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.025	-0.007	22.822	0.002	0.002	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.817	0.918	22.958	0.022	0.022	0.000	0.000	0.000	0.000
126	A	126	MET	0	-0.043	-0.018	24.418	0.009	0.009	0.000	0.000	0.000	0.000
127	A	127	ASP	-1	-0.801	-0.872	17.684	-0.018	-0.018	0.000	0.000	0.000	0.000
128	A	128	SER	0	0.039	0.012	17.412	0.002	0.002	0.000	0.000	0.000	0.000
129	A	129	TYR	0	-0.017	-0.002	13.000	0.013	0.013	0.000	0.000	0.000	0.000
130	A	130	LEU	0	0.022	0.001	15.847	-0.016	-0.016	0.000	0.000	0.000	0.000
131	A	131	SER	0	-0.034	-0.016	18.751	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	132	ASP	-1	-0.856	-0.897	17.502	0.040	0.040	0.000	0.000	0.000	0.000
133	A	133	PHE	0	-0.042	-0.019	17.250	-0.011	-0.011	0.000	0.000	0.000	0.000
134	A	134	SER	0	-0.007	-0.011	22.147	0.005	0.005	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.835	-0.915	25.547	-0.023	-0.023	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.858	-0.888	27.799	-0.041	-0.041	0.000	0.000	0.000	0.000
137	A	137	LEU	0	-0.038	-0.013	21.913	0.004	0.004	0.000	0.000	0.000	0.000
138	A	138	LEU	0	0.024	0.013	26.441	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	139	VAL	0	-0.020	-0.024	22.348	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	140	GLY	0	0.085	0.039	23.336	0.006	0.006	0.000	0.000	0.000	0.000
141	A	141	HIS	0	-0.093	-0.036	24.314	-0.015	-0.015	0.000	0.000	0.000	0.000
142	A	142	TRP	0	0.038	-0.018	25.931	0.003	0.003	0.000	0.000	0.000	0.000
143	A	143	HIS	1	0.793	0.880	26.345	0.103	0.103	0.000	0.000	0.000	0.000
144	A	144	GLY	0	0.062	0.020	28.365	0.009	0.009	0.000	0.000	0.000	0.000
145	A	145	ASP	-1	-0.820	-0.885	28.559	-0.104	-0.104	0.000	0.000	0.000	0.000
146	A	146	MET	0	-0.045	-0.007	26.476	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	147	PRO	0	0.060	0.034	23.118	0.001	0.001	0.000	0.000	0.000	0.000
148	A	148	GLY	0	0.032	0.022	25.597	0.013	0.013	0.000	0.000	0.000	0.000
149	A	149	LEU	0	-0.050	-0.031	25.065	-0.008	-0.008	0.000	0.000	0.000	0.000
150	A	150	PRO	0	-0.015	0.000	24.270	0.008	0.008	0.000	0.000	0.000	0.000
151	A	151	ASP	-1	-0.863	-0.940	26.697	-0.070	-0.070	0.000	0.000	0.000	0.000
152	A	152	LYS	1	0.828	0.909	23.630	0.116	0.116	0.000	0.000	0.000	0.000
153	A	153	ALA	0	-0.056	-0.010	22.873	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	154	GLN	0	-0.008	-0.004	22.707	0.013	0.013	0.000	0.000	0.000	0.000
155	A	155	VAL	0	0.054	0.023	22.987	-0.011	-0.011	0.000	0.000	0.000	0.000
156	A	156	LEU	0	-0.060	-0.034	19.276	0.010	0.010	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.052	0.024	23.443	0.007	0.007	0.000	0.000	0.000	0.000
158	A	158	ILE	0	-0.030	0.009	25.160	-0.009	-0.009	0.000	0.000	0.000	0.000
159	A	159	SER	0	0.051	-0.011	28.049	0.001	0.001	0.000	0.000	0.000	0.000
160	A	160	GLN	0	-0.014	-0.018	29.841	0.001	0.001	0.000	0.000	0.000	0.000
161	A	161	GLY	0	0.013	0.020	32.419	0.002	0.002	0.000	0.000	0.000	0.000
162	A	162	CYS	0	-0.050	-0.010	28.838	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	163	PRO	0	0.033	0.017	29.565	0.000	0.000	0.000	0.000	0.000	0.000
164	A	164	ARG	1	0.874	0.908	25.806	0.095	0.095	0.000	0.000	0.000	0.000
165	A	165	GLN	0	-0.004	-0.003	24.051	-0.020	-0.020	0.000	0.000	0.000	0.000
166	A	166	ILE	0	0.045	0.029	18.627	-0.016	-0.016	0.000	0.000	0.000	0.000
167	A	167	ILE	0	-0.035	-0.013	19.794	0.017	0.017	0.000	0.000	0.000	0.000
168	A	168	LYS	1	0.840	0.933	16.700	0.016	0.016	0.000	0.000	0.000	0.000
169	A	169	PHE	0	0.021	-0.005	18.001	0.016	0.016	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.007	0.006	16.944	0.006	0.006	0.000	0.000	0.000	0.000
171	A	171	PRO	0	-0.025	-0.010	14.945	0.002	0.002	0.000	0.000	0.000	0.000
172	A	172	LYS	1	0.899	0.921	9.145	-0.313	-0.313	0.000	0.000	0.000	0.000
173	A	173	GLN	0	0.002	0.002	11.420	-0.025	-0.025	0.000	0.000	0.000	0.000
174	A	174	TYR	0	-0.032	-0.040	13.499	0.044	0.044	0.000	0.000	0.000	0.000
175	A	175	ALA	0	-0.004	-0.006	15.075	-0.047	-0.047	0.000	0.000	0.000	0.000
176	A	176	PHE	0	0.007	0.012	14.601	0.026	0.026	0.000	0.000	0.000	0.000
177	A	177	GLN	0	-0.008	-0.044	18.928	-0.019	-0.019	0.000	0.000	0.000	0.000
178	A	178	CYS	0	-0.007	0.024	21.835	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	179	HIS	1	0.786	0.863	19.851	0.172	0.172	0.000	0.000	0.000	0.000
180	A	180	LEU	0	0.031	0.010	17.768	0.015	0.015	0.000	0.000	0.000	0.000
181	A	181	GLU	-1	-0.828	-0.906	16.092	-0.204	-0.204	0.000	0.000	0.000	0.000
182	A	182	PHE	0	0.036	0.010	17.804	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	183	THR	0	0.025	0.004	20.069	0.001	0.001	0.000	0.000	0.000	0.000
184	A	184	PRO	0	0.070	0.033	22.838	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	185	GLU	-1	-0.849	-0.919	24.000	-0.096	-0.096	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.048	-0.020	19.262	-0.008	-0.008	0.000	0.000	0.000	0.000
187	A	187	VAL	0	0.013	0.012	23.875	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	188	ALA	0	0.012	0.009	26.724	0.003	0.003	0.000	0.000	0.000	0.000
189	A	189	ALA	0	-0.047	-0.025	25.839	0.003	0.003	0.000	0.000	0.000	0.000
190	A	190	LEU	0	-0.020	-0.006	24.254	0.001	0.001	0.000	0.000	0.000	0.000
191	A	191	ILE	0	-0.021	-0.021	28.268	0.005	0.005	0.000	0.000	0.000	0.000
192	A	192	ALA	0	-0.080	-0.020	31.172	0.004	0.004	0.000	0.000	0.000	0.000
193	A	193	GLN	0	-0.057	-0.034	29.723	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	194	GLU	-1	-0.885	-0.923	31.962	-0.095	-0.095	0.000	0.000	0.000	0.000
195	A	195	ASP	-1	-0.901	-0.953	33.722	-0.074	-0.074	0.000	0.000	0.000	0.000
196	A	196	ASP	-1	-0.905	-0.934	37.292	-0.055	-0.055	0.000	0.000	0.000	0.000
197	A	197	LEU	0	0.061	0.028	33.742	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	198	ASP	-1	-0.939	-0.978	37.314	-0.047	-0.047	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.021	-0.037	40.710	0.001	0.001	0.000	0.000	0.000	0.000
200	A	200	GLN	0	-0.098	-0.058	35.812	0.000	0.000	0.000	0.000	0.000	0.000
201	A	201	SER	0	0.008	0.000	37.829	0.001	0.001	0.000	0.000	0.000	0.000
202	A	202	GLN	0	-0.060	-0.014	39.528	0.002	0.002	0.000	0.000	0.000	0.000
203	A	203	THR	0	-0.086	-0.044	42.497	0.000	0.000	0.000	0.000	0.000	0.000
204	A	204	GLU	-1	-0.824	-0.878	37.261	-0.060	-0.060	0.000	0.000	0.000	0.000
205	A	205	THR	0	-0.064	-0.033	38.107	0.001	0.001	0.000	0.000	0.000	0.000
206	A	206	TYR	0	-0.042	-0.038	33.649	0.003	0.003	0.000	0.000	0.000	0.000
207	A	207	VAL	0	0.047	0.029	33.632	-0.006	-0.006	0.000	0.000	0.000	0.000
208	A	208	GLN	0	0.021	0.033	32.163	0.001	0.001	0.000	0.000	0.000	0.000
209	A	209	THR	0	0.055	-0.007	35.317	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.001	-0.019	34.187	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.934	-0.965	34.042	-0.043	-0.043	0.000	0.000	0.000	0.000
212	A	212	GLU	-1	-0.841	-0.882	34.559	-0.050	-0.050	0.000	0.000	0.000	0.000
213	A	213	MET	0	-0.016	0.011	30.045	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	214	GLN	0	-0.042	-0.002	29.176	-0.005	-0.005	0.000	0.000	0.000	0.000
215	A	215	THR	0	-0.083	-0.059	30.947	0.001	0.001	0.000	0.000	0.000	0.000
216	A	216	PHE	0	-0.031	0.001	26.690	0.005	0.005	0.000	0.000	0.000	0.000
217	A	217	ASP	-1	-0.809	-0.886	26.503	-0.047	-0.047	0.000	0.000	0.000	0.000
218	A	218	TYR	0	-0.062	-0.068	22.888	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	219	SER	0	-0.027	-0.032	22.025	-0.007	-0.007	0.000	0.000	0.000	0.000
220	A	220	SER	0	-0.012	-0.010	21.413	0.005	0.005	0.000	0.000	0.000	0.000
221	A	221	MET	0	-0.014	0.027	21.077	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	222	ASN	0	-0.032	-0.019	17.649	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	223	GLN	0	0.024	0.022	16.378	-0.008	-0.008	0.000	0.000	0.000	0.000
224	A	224	ALA	0	0.042	0.019	17.200	0.010	0.010	0.000	0.000	0.000	0.000
225	A	225	LEU	0	-0.007	0.003	13.412	0.010	0.010	0.000	0.000	0.000	0.000
226	A	226	TYR	0	-0.047	-0.030	12.558	-0.012	-0.012	0.000	0.000	0.000	0.000
227	A	227	SER	0	-0.050	-0.026	12.417	0.026	0.026	0.000	0.000	0.000	0.000
228	A	228	PHE	0	0.055	0.023	12.172	0.027	0.027	0.000	0.000	0.000	0.000
229	A	229	LEU	0	-0.044	-0.016	8.611	0.018	0.018	0.000	0.000	0.000	0.000
230	A	230	ASP	-1	-0.738	-0.825	8.545	0.184	0.184	0.000	0.000	0.000	0.000
231	A	231	ARG	1	0.825	0.890	9.393	0.047	0.047	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.073	-0.020	8.762	0.044	0.044	0.000	0.000	0.000	0.000
233	A	233	THR	0	-0.100	-0.082	5.017	0.039	0.039	0.000	0.000	0.000	0.000
234	A	234	GLU	-1	-0.999	-0.964	6.638	0.765	0.765	0.000	0.000	0.000	0.000

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