FMO DATABASE

FMODB ID: 98KK2

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	OptH
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	-3060998.09048
FMO2-HF: Nuclear repulsion	2967442.708531
FMO2-HF: Total energy	-93555.381949
FMO2-MP2: Total energy	-93824.614764

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.
-7.735	0.436	7.434	-7.208	-8.397	-0.039

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 : 0.059 / q_NPA : 0.031

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	0.021	0.016	3.343	-0.643	1.066	0.007	-0.759	-0.957	0.003
4	A	4	HIS	0	0.019	0.019	5.456	0.700	0.700	0.000	0.000	0.000	0.000
5	A	5	PHE	0	0.012	-0.010	9.092	0.128	0.128	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.013	-0.007	11.938	0.046	0.046	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.000	-0.018	15.137	0.029	0.029	0.000	0.000	0.000	0.000
8	A	8	HIS	1	0.767	0.839	18.045	0.260	0.260	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.794	-0.921	21.555	-0.120	-0.120	0.000	0.000	0.000	0.000
10	A	10	THR	0	-0.136	-0.050	21.905	-0.012	-0.012	0.000	0.000	0.000	0.000
11	A	11	PHE	0	0.063	0.017	22.939	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.892	-0.925	20.932	-0.140	-0.140	0.000	0.000	0.000	0.000
13	A	13	ALA	0	-0.048	-0.024	18.890	-0.034	-0.034	0.000	0.000	0.000	0.000
14	A	14	PRO	0	0.014	-0.003	13.650	0.004	0.004	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.035	0.003	14.878	0.003	0.003	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.043	0.009	14.922	-0.020	-0.020	0.000	0.000	0.000	0.000
17	A	17	TYR	0	0.049	0.032	10.937	0.015	0.015	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.037	-0.011	10.159	-0.068	-0.068	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.022	0.005	10.901	0.015	0.015	0.000	0.000	0.000	0.000
20	A	20	TRP	0	-0.010	0.003	5.094	-0.015	-0.015	0.000	0.000	0.000	0.000
21	A	21	ALA	0	0.013	-0.002	6.967	0.124	0.124	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.026	-0.015	7.016	0.188	0.188	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.068	-0.038	9.361	0.164	0.164	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.737	0.852	6.577	-0.333	-0.333	0.000	0.000	0.000	0.000
25	A	25	GLY	0	-0.005	0.013	5.183	0.235	0.371	-0.001	-0.009	-0.126	0.000
26	A	26	HIS	0	-0.011	-0.003	2.305	-0.967	1.006	6.837	-4.119	-4.692	-0.029
27	A	27	ASP	-1	-0.961	-0.988	3.550	-1.931	-0.654	0.006	-0.586	-0.696	0.002
28	A	28	VAL	0	0.016	0.005	5.623	-0.701	-0.701	0.000	0.000	0.000	0.000
29	A	29	SER	0	-0.008	0.005	8.185	0.296	0.296	0.000	0.000	0.000	0.000
30	A	30	MET	0	-0.048	-0.040	10.984	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.002	0.005	13.828	0.049	0.049	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.911	0.939	16.858	0.267	0.267	0.000	0.000	0.000	0.000
33	A	33	VAL	0	0.048	0.025	19.704	0.029	0.029	0.000	0.000	0.000	0.000
34	A	34	TYR	0	0.070	0.040	20.682	0.021	0.021	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.845	0.925	22.655	0.178	0.178	0.000	0.000	0.000	0.000
36	A	36	TYR	0	-0.059	-0.039	25.081	0.006	0.006	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.879	-0.911	19.471	-0.283	-0.283	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.910	0.938	21.341	0.188	0.188	0.000	0.000	0.000	0.000
39	A	39	LEU	0	0.063	0.027	17.673	-0.023	-0.023	0.000	0.000	0.000	0.000
40	A	40	PRO	0	0.024	0.032	13.753	0.043	0.043	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.923	0.948	16.298	0.287	0.287	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.916	-0.939	14.697	-0.307	-0.307	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.089	-0.051	11.802	-0.068	-0.068	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.881	-0.950	10.396	-0.534	-0.534	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.924	-0.957	9.900	-0.664	-0.664	0.000	0.000	0.000	0.000
46	A	46	PHE	0	-0.043	-0.025	6.463	-0.119	-0.119	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.822	-0.904	2.561	-6.721	-3.830	0.586	-1.724	-1.753	-0.015
48	A	48	MET	0	-0.033	-0.019	4.505	0.566	0.751	-0.001	-0.011	-0.173	0.000
49	A	49	LEU	0	-0.040	0.004	5.998	-0.171	-0.171	0.000	0.000	0.000	0.000
50	A	50	ILE	0	0.007	0.004	7.746	0.161	0.161	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.038	-0.023	11.066	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	52	MET	0	0.046	0.014	13.394	0.043	0.043	0.000	0.000	0.000	0.000
53	A	53	GLY	0	0.075	0.040	16.957	0.005	0.005	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.001	-0.025	20.700	-0.022	-0.022	0.000	0.000	0.000	0.000
55	A	55	PRO	0	0.028	0.042	23.663	0.008	0.008	0.000	0.000	0.000	0.000
56	A	56	GLN	0	-0.040	-0.012	25.131	0.004	0.004	0.000	0.000	0.000	0.000
57	A	57	SER	0	0.144	0.074	26.767	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	58	PRO	0	-0.041	-0.032	24.916	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	59	SER	0	-0.046	-0.025	26.644	0.002	0.002	0.000	0.000	0.000	0.000
60	A	60	SER	0	0.027	0.042	28.957	0.003	0.003	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.010	0.007	30.140	-0.009	-0.009	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.907	0.938	28.192	0.143	0.143	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.915	0.951	32.231	0.077	0.077	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.831	-0.921	32.902	-0.090	-0.090	0.000	0.000	0.000	0.000
65	A	65	PHE	0	0.044	0.033	28.818	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	66	PRO	0	-0.028	-0.015	29.790	-0.009	-0.009	0.000	0.000	0.000	0.000
67	A	67	TYR	0	-0.039	-0.015	25.158	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	68	TYR	0	-0.048	-0.020	23.443	-0.022	-0.022	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.888	-0.969	24.590	-0.155	-0.155	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.118	0.058	23.872	-0.017	-0.017	0.000	0.000	0.000	0.000
71	A	71	GLN	0	-0.001	0.004	23.666	-0.014	-0.014	0.000	0.000	0.000	0.000
72	A	72	ALA	0	-0.037	-0.012	22.190	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.784	-0.883	19.395	-0.289	-0.289	0.000	0.000	0.000	0.000
74	A	74	VAL	0	0.008	0.015	18.903	-0.026	-0.026	0.000	0.000	0.000	0.000
75	A	75	LYS	1	0.924	0.957	20.026	0.152	0.152	0.000	0.000	0.000	0.000
76	A	76	LEU	0	0.015	0.020	14.204	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	77	ILE	0	0.048	0.018	15.466	-0.037	-0.037	0.000	0.000	0.000	0.000
78	A	78	GLN	0	-0.027	-0.012	15.992	-0.010	-0.010	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.804	0.910	16.392	0.323	0.323	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.062	0.027	11.846	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	81	ALA	0	0.028	0.004	12.980	0.008	0.008	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.876	0.950	14.931	0.230	0.230	0.000	0.000	0.000	0.000
83	A	83	SER	0	-0.052	-0.032	12.635	0.018	0.018	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.967	-0.984	12.033	-0.064	-0.064	0.000	0.000	0.000	0.000
85	A	85	LYS	1	0.827	0.942	7.970	0.848	0.848	0.000	0.000	0.000	0.000
86	A	86	ILE	0	0.055	0.032	5.441	0.128	0.128	0.000	0.000	0.000	0.000
87	A	87	ILE	0	-0.049	-0.028	8.611	-0.203	-0.203	0.000	0.000	0.000	0.000
88	A	88	VAL	0	0.027	0.012	10.196	0.093	0.093	0.000	0.000	0.000	0.000
89	A	89	GLY	0	-0.001	0.004	12.427	-0.060	-0.060	0.000	0.000	0.000	0.000
90	A	90	VAL	0	0.006	-0.007	15.335	0.031	0.031	0.000	0.000	0.000	0.000
91	A	91	CYM	-1	-0.722	-0.790	17.955	-0.149	-0.149	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.070	-0.074	21.684	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	93	GLY	0	-0.019	-0.020	17.954	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	94	ALA	0	-0.039	-0.045	18.678	-0.009	-0.009	0.000	0.000	0.000	0.000
95	A	95	GLN	0	-0.064	-0.044	19.838	0.008	0.008	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.010	-0.001	20.103	0.008	0.008	0.000	0.000	0.000	0.000
97	A	97	MET	0	-0.016	0.010	15.255	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	98	GLY	0	0.041	0.019	19.720	0.012	0.012	0.000	0.000	0.000	0.000
99	A	99	VAL	0	-0.004	-0.001	23.117	0.007	0.007	0.000	0.000	0.000	0.000
100	A	100	ALA	0	-0.059	-0.023	20.180	0.005	0.005	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.044	-0.030	16.948	0.001	0.001	0.000	0.000	0.000	0.000
102	A	102	GLY	0	-0.013	-0.008	22.808	0.014	0.014	0.000	0.000	0.000	0.000
103	A	103	ALA	0	-0.042	-0.017	26.004	0.009	0.009	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.867	-0.926	26.941	-0.105	-0.105	0.000	0.000	0.000	0.000
105	A	105	TYR	0	-0.098	-0.058	27.155	0.005	0.005	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.013	-0.018	28.739	0.006	0.006	0.000	0.000	0.000	0.000
107	A	107	HIS	0	-0.014	-0.014	30.440	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	108	SER	0	-0.047	-0.032	30.670	0.002	0.002	0.000	0.000	0.000	0.000
109	A	109	PRO	0	-0.039	-0.021	32.397	0.002	0.002	0.000	0.000	0.000	0.000
110	A	110	LYS	1	0.898	0.951	34.224	0.036	0.036	0.000	0.000	0.000	0.000
111	A	111	LYS	1	0.941	0.986	32.427	0.053	0.053	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.803	-0.870	29.445	-0.042	-0.042	0.000	0.000	0.000	0.000
113	A	113	ILE	0	0.013	0.005	29.642	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	114	GLY	0	0.060	0.028	29.021	0.005	0.005	0.000	0.000	0.000	0.000
115	A	115	ASN	0	-0.024	-0.023	26.775	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	116	TYR	0	0.022	0.007	28.255	0.004	0.004	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.004	-0.002	27.899	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	118	ILE	0	-0.057	-0.013	22.932	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	119	SER	0	0.040	-0.013	27.270	0.004	0.004	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.079	-0.033	23.100	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	121	THR	0	-0.029	-0.007	26.151	0.001	0.001	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.917	-0.967	27.131	0.017	0.017	0.000	0.000	0.000	0.000
123	A	123	ALA	0	0.004	-0.008	24.970	0.005	0.005	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.021	-0.007	22.817	0.005	0.005	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.910	0.972	22.947	-0.009	-0.009	0.000	0.000	0.000	0.000
126	A	126	MET	0	-0.048	-0.016	24.406	0.007	0.007	0.000	0.000	0.000	0.000
127	A	127	ASP	-1	-0.833	-0.893	17.935	0.058	0.058	0.000	0.000	0.000	0.000
128	A	128	SER	0	0.056	0.024	17.174	0.006	0.006	0.000	0.000	0.000	0.000
129	A	129	TYR	0	-0.042	-0.008	13.220	0.017	0.017	0.000	0.000	0.000	0.000
130	A	130	LEU	0	0.006	-0.006	15.833	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	131	SER	0	-0.030	-0.034	18.737	-0.008	-0.008	0.000	0.000	0.000	0.000
132	A	132	ASP	-1	-0.873	-0.920	18.161	0.123	0.123	0.000	0.000	0.000	0.000
133	A	133	PHE	0	-0.054	-0.021	17.172	-0.012	-0.012	0.000	0.000	0.000	0.000
134	A	134	SER	0	-0.026	-0.029	22.132	0.001	0.001	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.899	-0.959	25.534	0.019	0.019	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.868	-0.916	27.789	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	137	LEU	0	-0.024	-0.007	22.032	0.005	0.005	0.000	0.000	0.000	0.000
138	A	138	LEU	0	0.019	0.009	26.431	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	139	VAL	0	-0.034	-0.021	22.268	0.002	0.002	0.000	0.000	0.000	0.000
140	A	140	GLY	0	0.092	0.039	23.333	0.001	0.001	0.000	0.000	0.000	0.000
141	A	141	HIS	0	-0.108	-0.045	24.316	-0.013	-0.013	0.000	0.000	0.000	0.000
142	A	142	TRP	0	0.064	-0.001	25.884	0.003	0.003	0.000	0.000	0.000	0.000
143	A	143	HIS	1	0.778	0.888	26.460	0.062	0.062	0.000	0.000	0.000	0.000
144	A	144	GLY	0	0.068	0.023	28.375	0.007	0.007	0.000	0.000	0.000	0.000
145	A	145	ASP	-1	-0.803	-0.880	28.620	-0.077	-0.077	0.000	0.000	0.000	0.000
146	A	146	MET	0	-0.047	-0.013	26.502	0.003	0.003	0.000	0.000	0.000	0.000
147	A	147	PRO	0	0.043	0.023	22.888	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	148	GLY	0	0.049	0.028	25.609	0.011	0.011	0.000	0.000	0.000	0.000
149	A	149	LEU	0	-0.050	-0.034	24.948	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	150	PRO	0	-0.017	0.002	23.988	0.006	0.006	0.000	0.000	0.000	0.000
151	A	151	ASP	-1	-0.862	-0.940	26.705	-0.045	-0.045	0.000	0.000	0.000	0.000
152	A	152	LYS	1	0.825	0.911	22.813	0.095	0.095	0.000	0.000	0.000	0.000
153	A	153	ALA	0	-0.071	-0.013	22.877	0.002	0.002	0.000	0.000	0.000	0.000
154	A	154	GLN	0	-0.005	-0.006	22.679	0.013	0.013	0.000	0.000	0.000	0.000
155	A	155	VAL	0	0.050	0.022	22.989	-0.007	-0.007	0.000	0.000	0.000	0.000
156	A	156	LEU	0	-0.056	-0.039	19.293	0.008	0.008	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.051	0.013	23.440	0.007	0.007	0.000	0.000	0.000	0.000
158	A	158	ILE	0	-0.031	0.019	25.157	-0.009	-0.009	0.000	0.000	0.000	0.000
159	A	159	SER	0	0.045	-0.006	28.048	0.003	0.003	0.000	0.000	0.000	0.000
160	A	160	GLN	0	-0.009	-0.016	29.840	0.000	0.000	0.000	0.000	0.000	0.000
161	A	161	GLY	0	0.014	0.025	32.433	0.000	0.000	0.000	0.000	0.000	0.000
162	A	162	CYS	0	-0.041	-0.008	28.532	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	163	PRO	0	0.036	0.014	29.567	0.002	0.002	0.000	0.000	0.000	0.000
164	A	164	ARG	1	0.874	0.911	25.819	0.063	0.063	0.000	0.000	0.000	0.000
165	A	165	GLN	0	0.023	0.012	23.939	-0.016	-0.016	0.000	0.000	0.000	0.000
166	A	166	ILE	0	0.056	0.034	18.819	-0.012	-0.012	0.000	0.000	0.000	0.000
167	A	167	ILE	0	-0.052	-0.016	19.802	0.010	0.010	0.000	0.000	0.000	0.000
168	A	168	LYS	1	0.885	0.956	17.121	-0.040	-0.040	0.000	0.000	0.000	0.000
169	A	169	PHE	0	0.004	-0.009	18.001	0.008	0.008	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.015	0.004	16.950	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	171	PRO	0	-0.018	-0.021	14.752	0.008	0.008	0.000	0.000	0.000	0.000
172	A	172	LYS	1	0.945	0.975	8.786	-0.457	-0.457	0.000	0.000	0.000	0.000
173	A	173	GLN	0	0.015	0.021	11.426	-0.014	-0.014	0.000	0.000	0.000	0.000
174	A	174	TYR	0	-0.032	-0.045	13.515	0.037	0.037	0.000	0.000	0.000	0.000
175	A	175	ALA	0	-0.002	-0.008	15.084	-0.044	-0.044	0.000	0.000	0.000	0.000
176	A	176	PHE	0	0.002	0.016	14.576	0.022	0.022	0.000	0.000	0.000	0.000
177	A	177	GLN	0	0.095	0.049	18.933	-0.021	-0.021	0.000	0.000	0.000	0.000
178	A	178	CYS	0	-0.029	0.009	21.887	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	179	HIS	1	0.814	0.876	19.861	0.113	0.113	0.000	0.000	0.000	0.000
180	A	180	LEU	0	0.029	0.005	17.772	0.012	0.012	0.000	0.000	0.000	0.000
181	A	181	GLU	-1	-0.792	-0.889	16.191	-0.126	-0.126	0.000	0.000	0.000	0.000
182	A	182	PHE	0	0.044	0.011	17.804	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	183	THR	0	0.031	0.018	20.107	0.007	0.007	0.000	0.000	0.000	0.000
184	A	184	PRO	0	0.079	0.032	22.837	-0.008	-0.008	0.000	0.000	0.000	0.000
185	A	185	GLU	-1	-0.892	-0.951	24.188	-0.041	-0.041	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.063	-0.024	19.227	-0.010	-0.010	0.000	0.000	0.000	0.000
187	A	187	VAL	0	0.025	0.019	23.881	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	188	ALA	0	-0.009	0.002	26.729	0.001	0.001	0.000	0.000	0.000	0.000
189	A	189	ALA	0	-0.039	-0.020	25.864	0.000	0.000	0.000	0.000	0.000	0.000
190	A	190	LEU	0	-0.005	-0.002	24.247	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	191	ILE	0	-0.032	-0.025	28.278	0.002	0.002	0.000	0.000	0.000	0.000
192	A	192	ALA	0	-0.082	-0.027	31.183	0.002	0.002	0.000	0.000	0.000	0.000
193	A	193	GLN	0	-0.028	-0.016	29.826	0.002	0.002	0.000	0.000	0.000	0.000
194	A	194	GLU	-1	-0.966	-0.972	31.975	-0.068	-0.068	0.000	0.000	0.000	0.000
195	A	195	ASP	-1	-0.878	-0.935	33.734	-0.053	-0.053	0.000	0.000	0.000	0.000
196	A	196	ASP	-1	-0.966	-0.994	37.305	-0.037	-0.037	0.000	0.000	0.000	0.000
197	A	197	LEU	0	0.039	0.014	33.806	0.000	0.000	0.000	0.000	0.000	0.000
198	A	198	ASP	-1	-0.938	-0.977	37.322	-0.028	-0.028	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.022	-0.007	40.717	0.001	0.001	0.000	0.000	0.000	0.000
200	A	200	GLN	0	-0.052	-0.051	35.915	0.001	0.001	0.000	0.000	0.000	0.000
201	A	201	SER	0	0.001	0.004	38.067	0.001	0.001	0.000	0.000	0.000	0.000
202	A	202	GLN	0	-0.034	-0.011	39.533	0.001	0.001	0.000	0.000	0.000	0.000
203	A	203	THR	0	-0.077	-0.024	42.251	0.000	0.000	0.000	0.000	0.000	0.000
204	A	204	GLU	-1	-0.932	-0.960	37.274	-0.040	-0.040	0.000	0.000	0.000	0.000
205	A	205	THR	0	-0.048	-0.023	37.938	0.000	0.000	0.000	0.000	0.000	0.000
206	A	206	TYR	0	-0.046	-0.035	33.638	0.002	0.002	0.000	0.000	0.000	0.000
207	A	207	VAL	0	0.062	0.040	33.636	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	208	GLN	0	0.027	0.020	32.452	0.001	0.001	0.000	0.000	0.000	0.000
209	A	209	THR	0	0.067	0.035	35.320	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.030	-0.008	34.190	0.000	0.000	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.938	-0.960	34.044	-0.018	-0.018	0.000	0.000	0.000	0.000
212	A	212	GLU	-1	-0.889	-0.946	34.487	-0.020	-0.020	0.000	0.000	0.000	0.000
213	A	213	MET	0	-0.020	0.000	30.019	0.000	0.000	0.000	0.000	0.000	0.000
214	A	214	GLN	0	-0.046	-0.010	29.528	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	215	THR	0	-0.082	-0.054	30.945	0.002	0.002	0.000	0.000	0.000	0.000
216	A	216	PHE	0	-0.034	-0.001	26.609	0.004	0.004	0.000	0.000	0.000	0.000
217	A	217	ASP	-1	-0.783	-0.830	26.408	0.007	0.007	0.000	0.000	0.000	0.000
218	A	218	TYR	0	-0.049	-0.064	22.852	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	219	SER	0	-0.021	-0.073	21.996	0.000	0.000	0.000	0.000	0.000	0.000
220	A	220	SER	0	-0.035	-0.022	21.400	0.011	0.011	0.000	0.000	0.000	0.000
221	A	221	MET	0	-0.011	0.037	20.792	0.003	0.003	0.000	0.000	0.000	0.000
222	A	222	ASN	0	-0.029	-0.013	17.644	0.006	0.006	0.000	0.000	0.000	0.000
223	A	223	GLN	0	0.020	0.015	16.530	0.007	0.007	0.000	0.000	0.000	0.000
224	A	224	ALA	0	0.070	0.032	17.184	0.019	0.019	0.000	0.000	0.000	0.000
225	A	225	LEU	0	-0.009	0.038	13.491	0.019	0.019	0.000	0.000	0.000	0.000
226	A	226	TYR	0	-0.059	-0.032	12.531	0.010	0.010	0.000	0.000	0.000	0.000
227	A	227	SER	0	-0.078	-0.069	12.399	0.045	0.045	0.000	0.000	0.000	0.000
228	A	228	PHE	0	0.059	0.019	12.104	0.038	0.038	0.000	0.000	0.000	0.000
229	A	229	LEU	0	-0.046	-0.018	8.512	0.025	0.025	0.000	0.000	0.000	0.000
230	A	230	ASP	-1	-0.737	-0.866	8.528	0.593	0.593	0.000	0.000	0.000	0.000
231	A	231	ARG	1	0.829	0.912	9.769	-0.046	-0.046	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.088	-0.024	8.793	0.031	0.031	0.000	0.000	0.000	0.000
233	A	233	THR	0	-0.136	-0.094	4.939	0.068	0.068	0.000	0.000	0.000	0.000
234	A	234	GLU	-1	-0.991	-0.966	6.778	0.922	0.922	0.000	0.000	0.000	0.000

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