FMO DATABASE

FMODB ID: 6NY1Z

Calculation Name: 2DLA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2DLA

Chain ID: A

ChEMBL ID:

UniProt ID: O57935

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	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	222
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2826768.40938
FMO2-HF: Nuclear repulsion	2735714.330238
FMO2-HF: Total energy	-91054.079142
FMO2-MP2: Total energy	-91321.408863

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.
-14.559	-9.479	3.008	-1.773	-6.314	0.011

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 : 0.062 / q_NPA : 0.047

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	0.038	0.026	2.252	-3.247	-0.902	2.514	-0.549	-4.309	-0.004
4	A	4	MET	0	-0.009	0.023	4.503	0.345	0.413	-0.001	-0.017	-0.050	0.000
5	A	5	LEU	0	0.022	0.000	5.914	-0.197	-0.197	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.681	-0.825	9.158	0.260	0.260	0.000	0.000	0.000	0.000
7	A	7	PRO	0	-0.024	0.013	12.494	0.060	0.060	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.024	0.000	14.243	-0.029	-0.029	0.000	0.000	0.000	0.000
9	A	9	SER	0	-0.041	-0.018	12.177	0.004	0.004	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.816	-0.916	14.059	0.277	0.277	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.900	0.963	6.739	-1.111	-1.111	0.000	0.000	0.000	0.000
12	A	12	ALA	0	0.008	-0.014	12.067	-0.047	-0.047	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.836	0.913	13.627	-0.357	-0.357	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.964	-0.991	14.529	0.364	0.364	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.052	-0.022	11.403	-0.015	-0.015	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.016	-0.007	15.397	-0.043	-0.043	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.931	0.987	18.311	-0.198	-0.198	0.000	0.000	0.000	0.000
18	A	18	GLY	0	-0.012	-0.007	19.191	-0.013	-0.013	0.000	0.000	0.000	0.000
19	A	19	PHE	0	-0.064	-0.025	16.597	-0.018	-0.018	0.000	0.000	0.000	0.000
20	A	20	GLY	0	0.012	0.015	21.785	-0.015	-0.015	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.070	-0.072	24.512	0.013	0.013	0.000	0.000	0.000	0.000
22	A	22	ILE	0	0.049	0.002	23.914	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	23	ASN	0	0.062	0.023	25.500	-0.012	-0.012	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.822	-0.859	25.766	0.043	0.043	0.000	0.000	0.000	0.000
25	A	25	PHE	0	-0.023	-0.020	17.609	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	26	MET	0	0.001	0.008	22.701	-0.018	-0.018	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.844	-0.900	24.801	-0.025	-0.025	0.000	0.000	0.000	0.000
28	A	28	ALA	0	-0.037	-0.034	21.657	-0.013	-0.013	0.000	0.000	0.000	0.000
29	A	29	ILE	0	0.002	0.016	19.637	-0.019	-0.019	0.000	0.000	0.000	0.000
30	A	30	PRO	0	0.001	-0.005	21.256	-0.022	-0.022	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.754	0.892	23.231	0.013	0.013	0.000	0.000	0.000	0.000
32	A	32	ILE	0	-0.062	-0.025	16.586	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.043	-0.018	16.869	-0.037	-0.037	0.000	0.000	0.000	0.000
34	A	34	SER	0	-0.016	-0.032	19.543	0.029	0.029	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.034	-0.009	21.830	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.893	-0.948	23.318	-0.153	-0.153	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.859	-0.894	18.322	-0.288	-0.288	0.000	0.000	0.000	0.000
38	A	38	VAL	0	-0.045	-0.025	18.876	-0.020	-0.020	0.000	0.000	0.000	0.000
39	A	39	ILE	0	0.003	-0.001	20.332	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.797	-0.880	17.507	-0.357	-0.357	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.777	0.869	12.569	0.191	0.191	0.000	0.000	0.000	0.000
42	A	42	ILE	0	0.022	-0.001	18.067	0.009	0.009	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.803	0.879	21.272	0.150	0.150	0.000	0.000	0.000	0.000
44	A	44	VAL	0	-0.008	-0.009	16.662	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.071	-0.034	19.827	0.006	0.006	0.000	0.000	0.000	0.000
46	A	46	LYN	0	0.005	0.033	22.687	0.016	0.016	0.000	0.000	0.000	0.000
47	A	47	ASN	0	0.007	0.002	21.865	0.004	0.004	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.840	-0.917	19.852	-0.198	-0.198	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.918	0.939	17.914	0.215	0.215	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.079	-0.022	17.043	-0.054	-0.054	0.000	0.000	0.000	0.000
51	A	51	ILE	0	0.033	0.005	13.183	-0.048	-0.048	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.900	-0.968	11.925	-0.866	-0.866	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.767	0.884	10.478	0.275	0.275	0.000	0.000	0.000	0.000
54	A	54	PHE	0	0.004	-0.001	10.352	-0.093	-0.093	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.067	-0.012	7.782	-0.033	-0.033	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.962	-0.978	3.947	-3.437	-3.244	0.001	-0.033	-0.160	0.000
57	A	57	GLN	0	0.037	0.008	5.409	0.386	0.386	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.817	-0.922	6.598	-0.135	-0.135	0.000	0.000	0.000	0.000
59	A	59	ASN	0	-0.026	-0.039	5.991	0.398	0.398	0.000	0.000	0.000	0.000
60	A	60	VAL	0	0.056	0.032	9.203	0.034	0.034	0.000	0.000	0.000	0.000
61	A	61	MET	0	0.014	0.015	11.121	0.021	0.021	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.767	-0.821	10.312	-0.108	-0.108	0.000	0.000	0.000	0.000
63	A	63	LEU	0	0.014	0.006	12.426	0.035	0.035	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.040	0.027	14.973	0.010	0.010	0.000	0.000	0.000	0.000
65	A	65	GLN	0	0.091	0.040	14.692	-0.010	-0.010	0.000	0.000	0.000	0.000
66	A	66	PHE	0	-0.023	-0.019	15.955	0.022	0.022	0.000	0.000	0.000	0.000
67	A	67	TYR	0	-0.016	-0.042	17.493	0.006	0.006	0.000	0.000	0.000	0.000
68	A	68	ALA	0	0.039	0.042	20.092	0.006	0.006	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.015	-0.014	19.478	0.008	0.008	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.038	-0.017	20.739	0.008	0.008	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.055	0.026	23.996	0.006	0.006	0.000	0.000	0.000	0.000
72	A	72	ALA	0	-0.040	-0.011	25.735	0.001	0.001	0.000	0.000	0.000	0.000
73	A	73	LEU	0	0.021	0.005	25.578	0.000	0.000	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.058	-0.018	28.740	0.005	0.005	0.000	0.000	0.000	0.000
75	A	75	TYR	0	-0.053	-0.050	30.674	0.000	0.000	0.000	0.000	0.000	0.000
76	A	76	SER	0	-0.079	-0.061	31.965	0.000	0.000	0.000	0.000	0.000	0.000
77	A	77	PRO	0	-0.008	-0.006	30.739	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	78	TYR	0	-0.054	-0.027	31.480	0.005	0.005	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.060	0.039	32.181	0.001	0.001	0.000	0.000	0.000	0.000
80	A	80	ILE	0	0.079	0.025	30.698	0.003	0.003	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.810	-0.870	28.532	-0.026	-0.026	0.000	0.000	0.000	0.000
82	A	82	LEU	0	0.013	0.007	26.199	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.975	-0.989	26.228	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.019	-0.022	25.309	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	85	VAL	0	0.014	0.013	21.756	-0.009	-0.009	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.814	0.913	21.223	-0.053	-0.053	0.000	0.000	0.000	0.000
87	A	87	LYS	1	0.980	0.990	20.737	0.052	0.052	0.000	0.000	0.000	0.000
88	A	88	ALA	0	0.016	0.010	19.660	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	89	ASN	0	0.000	-0.013	16.668	-0.040	-0.040	0.000	0.000	0.000	0.000
90	A	90	LEU	0	0.015	0.036	15.864	0.011	0.011	0.000	0.000	0.000	0.000
91	A	91	ILE	0	-0.018	0.002	16.398	0.028	0.028	0.000	0.000	0.000	0.000
92	A	92	ILE	0	0.007	0.012	11.932	-0.013	-0.013	0.000	0.000	0.000	0.000
93	A	93	TYR	0	-0.051	-0.064	11.056	-0.036	-0.036	0.000	0.000	0.000	0.000
94	A	94	SER	0	0.003	-0.013	11.473	0.106	0.106	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.873	-0.891	12.480	-0.085	-0.085	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.792	0.884	7.419	0.499	0.499	0.000	0.000	0.000	0.000
97	A	97	LEU	0	0.049	0.025	8.154	0.226	0.226	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.780	0.886	9.784	0.164	0.164	0.000	0.000	0.000	0.000
99	A	99	ARG	1	0.803	0.884	7.814	0.394	0.394	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.832	0.925	2.797	-12.883	-11.101	0.420	-0.921	-1.282	0.015
101	A	101	LYS	1	0.873	0.936	5.824	-0.431	-0.431	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.845	-0.919	5.736	0.822	0.822	0.000	0.000	0.000	0.000
103	A	103	ILE	0	-0.044	-0.044	6.235	1.024	1.024	0.000	0.000	0.000	0.000
104	A	104	LYS	1	0.911	0.968	2.947	-1.085	-0.415	0.075	-0.241	-0.505	0.000
105	A	105	PRO	0	0.073	0.034	7.641	-0.007	-0.007	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.850	-0.928	8.567	0.789	0.789	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.871	-0.946	4.965	4.306	4.328	-0.001	-0.012	-0.008	0.000
108	A	108	ILE	0	-0.044	-0.026	9.361	-0.090	-0.090	0.000	0.000	0.000	0.000
109	A	109	SER	0	-0.083	-0.066	12.420	-0.048	-0.048	0.000	0.000	0.000	0.000
110	A	110	ILE	0	-0.011	0.001	15.660	-0.058	-0.058	0.000	0.000	0.000	0.000
111	A	111	ASP	-1	-0.824	-0.918	15.654	0.453	0.453	0.000	0.000	0.000	0.000
112	A	112	VAL	0	-0.018	-0.015	14.001	-0.049	-0.049	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.022	0.008	12.513	0.070	0.070	0.000	0.000	0.000	0.000
114	A	114	THR	0	-0.015	-0.014	10.644	-0.094	-0.094	0.000	0.000	0.000	0.000
115	A	115	ALA	0	-0.018	-0.014	13.410	-0.022	-0.022	0.000	0.000	0.000	0.000
116	A	116	ILE	0	-0.013	-0.003	12.560	-0.023	-0.023	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.948	-0.967	15.943	0.179	0.179	0.000	0.000	0.000	0.000
118	A	118	PHE	0	-0.022	-0.028	19.685	0.009	0.009	0.000	0.000	0.000	0.000
119	A	119	PRO	0	0.031	0.023	22.603	-0.015	-0.015	0.000	0.000	0.000	0.000
120	A	120	THR	0	0.017	-0.014	26.194	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.992	-0.986	28.098	0.088	0.088	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.836	-0.892	28.822	0.106	0.106	0.000	0.000	0.000	0.000
123	A	123	VAL	0	-0.004	0.005	25.833	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	124	ARG	1	0.835	0.901	28.292	-0.065	-0.065	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.953	0.972	31.293	-0.072	-0.072	0.000	0.000	0.000	0.000
126	A	126	ILE	0	0.050	0.041	26.036	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.689	-0.822	27.506	0.072	0.072	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.772	0.893	29.490	-0.053	-0.053	0.000	0.000	0.000	0.000
129	A	129	VAL	0	-0.034	-0.026	31.428	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	130	TYR	0	-0.042	-0.030	27.285	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	131	GLY	0	-0.006	-0.003	27.252	0.003	0.003	0.000	0.000	0.000	0.000
132	A	132	LYS	1	0.909	0.945	21.685	-0.068	-0.068	0.000	0.000	0.000	0.000
133	A	133	ILE	0	0.039	0.016	21.691	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	134	PRO	0	-0.075	-0.019	20.859	0.006	0.006	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.775	-0.898	15.459	0.238	0.238	0.000	0.000	0.000	0.000
136	A	136	TYR	0	-0.003	0.018	11.623	0.006	0.006	0.000	0.000	0.000	0.000
137	A	137	THR	0	0.010	0.021	16.730	-0.066	-0.066	0.000	0.000	0.000	0.000
138	A	138	MET	0	-0.009	-0.002	17.296	0.041	0.041	0.000	0.000	0.000	0.000
139	A	139	LYS	1	0.827	0.931	19.493	-0.313	-0.313	0.000	0.000	0.000	0.000
140	A	140	ILE	0	0.031	0.008	21.740	-0.010	-0.010	0.000	0.000	0.000	0.000
141	A	141	SER	0	0.012	-0.006	24.996	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	142	ASP	-1	-0.765	-0.881	20.575	0.270	0.270	0.000	0.000	0.000	0.000
143	A	143	PHE	0	0.059	0.020	23.689	-0.012	-0.012	0.000	0.000	0.000	0.000
144	A	144	LEU	0	-0.060	-0.038	24.830	-0.014	-0.014	0.000	0.000	0.000	0.000
145	A	145	ASP	-1	-0.859	-0.902	25.835	0.147	0.147	0.000	0.000	0.000	0.000
146	A	146	LEU	0	-0.038	-0.020	21.459	-0.009	-0.009	0.000	0.000	0.000	0.000
147	A	147	VAL	0	-0.041	-0.018	25.527	-0.012	-0.012	0.000	0.000	0.000	0.000
148	A	148	PRO	0	0.017	0.007	28.073	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.897	-0.941	31.620	0.073	0.073	0.000	0.000	0.000	0.000
150	A	150	GLU	-1	-0.823	-0.857	27.823	0.113	0.113	0.000	0.000	0.000	0.000
151	A	151	LYS	1	0.837	0.890	31.776	-0.087	-0.087	0.000	0.000	0.000	0.000
152	A	152	LEU	0	0.057	0.031	27.859	0.000	0.000	0.000	0.000	0.000	0.000
153	A	153	ALA	0	-0.023	-0.007	30.698	0.003	0.003	0.000	0.000	0.000	0.000
154	A	154	ASN	0	-0.030	-0.007	31.081	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	155	TYR	0	-0.061	-0.032	25.537	0.003	0.003	0.000	0.000	0.000	0.000
156	A	156	TYR	0	-0.018	-0.026	25.130	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	157	ILE	0	-0.020	-0.024	25.786	0.017	0.017	0.000	0.000	0.000	0.000
158	A	158	TYR	0	-0.023	-0.041	23.993	-0.018	-0.018	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.862	-0.911	23.659	0.214	0.214	0.000	0.000	0.000	0.000
160	A	160	GLY	0	-0.023	-0.006	24.446	0.012	0.012	0.000	0.000	0.000	0.000
161	A	161	ARG	1	0.813	0.906	16.935	-0.374	-0.374	0.000	0.000	0.000	0.000
162	A	162	VAL	0	0.003	-0.004	22.977	-0.017	-0.017	0.000	0.000	0.000	0.000
163	A	163	TYR	0	0.024	0.005	21.016	0.031	0.031	0.000	0.000	0.000	0.000
164	A	164	LEU	0	-0.045	-0.032	19.650	-0.026	-0.026	0.000	0.000	0.000	0.000
165	A	165	LYS	1	0.902	0.956	19.559	-0.091	-0.091	0.000	0.000	0.000	0.000
166	A	166	ARG	1	0.895	0.939	13.223	-0.180	-0.180	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.930	-0.971	17.531	0.144	0.144	0.000	0.000	0.000	0.000
168	A	168	ASP	-1	-0.785	-0.903	20.155	0.146	0.146	0.000	0.000	0.000	0.000
169	A	169	LEU	0	-0.009	0.028	14.105	0.001	0.001	0.000	0.000	0.000	0.000
170	A	170	ILE	0	0.039	0.019	15.229	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	171	ARG	1	0.777	0.881	17.697	-0.141	-0.141	0.000	0.000	0.000	0.000
172	A	172	ILE	0	0.006	-0.015	21.083	-0.013	-0.013	0.000	0.000	0.000	0.000
173	A	173	TRP	0	-0.001	-0.019	14.671	-0.017	-0.017	0.000	0.000	0.000	0.000
174	A	174	SER	0	-0.020	-0.040	18.772	-0.014	-0.014	0.000	0.000	0.000	0.000
175	A	175	LYS	1	0.858	0.925	20.120	-0.112	-0.112	0.000	0.000	0.000	0.000
176	A	176	ALA	0	0.029	0.015	19.443	-0.011	-0.011	0.000	0.000	0.000	0.000
177	A	177	PHE	0	-0.026	-0.006	16.649	-0.012	-0.012	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.810	-0.895	19.715	0.054	0.054	0.000	0.000	0.000	0.000
179	A	179	ARG	1	0.850	0.913	23.043	-0.157	-0.157	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.022	-0.005	19.125	-0.024	-0.024	0.000	0.000	0.000	0.000
181	A	181	VAL	0	0.005	0.004	20.658	-0.010	-0.010	0.000	0.000	0.000	0.000
182	A	182	GLU	-1	-0.858	-0.914	22.854	0.050	0.050	0.000	0.000	0.000	0.000
183	A	183	ARG	1	0.885	0.939	24.925	-0.132	-0.132	0.000	0.000	0.000	0.000
184	A	184	GLY	0	0.009	-0.003	23.903	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	185	VAL	0	0.014	0.004	24.933	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	186	ASN	0	-0.042	-0.037	27.029	-0.012	-0.012	0.000	0.000	0.000	0.000
187	A	187	MET	0	-0.059	-0.016	27.257	0.002	0.002	0.000	0.000	0.000	0.000
188	A	188	LEU	0	-0.011	-0.008	24.766	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	189	TYR	0	-0.023	-0.013	29.272	-0.011	-0.011	0.000	0.000	0.000	0.000
190	A	190	GLU	-1	-0.959	-0.979	32.661	0.041	0.041	0.000	0.000	0.000	0.000
191	A	191	ILE	0	0.042	0.019	28.828	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	192	ARG	1	0.794	0.893	31.916	-0.019	-0.019	0.000	0.000	0.000	0.000
193	A	193	ASP	-1	-0.844	-0.905	32.946	0.003	0.003	0.000	0.000	0.000	0.000
194	A	194	GLU	-1	-0.949	-0.972	33.008	0.016	0.016	0.000	0.000	0.000	0.000
195	A	195	LEU	0	-0.050	-0.003	28.322	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	196	PRO	0	0.018	-0.002	28.542	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	197	GLU	-1	-0.859	-0.928	31.087	-0.053	-0.053	0.000	0.000	0.000	0.000
198	A	198	PHE	0	0.023	0.001	22.758	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	199	TYR	0	0.050	0.005	24.347	-0.007	-0.007	0.000	0.000	0.000	0.000
200	A	200	ARG	1	0.934	0.967	28.359	0.014	0.014	0.000	0.000	0.000	0.000
201	A	201	LYS	1	0.827	0.908	29.825	0.060	0.060	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.007	0.006	24.363	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	203	LEU	0	-0.022	-0.003	27.392	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	204	GLY	0	0.004	-0.003	29.541	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	205	GLU	-1	-0.909	-0.959	27.384	-0.097	-0.097	0.000	0.000	0.000	0.000
206	A	206	ILE	0	-0.045	-0.016	25.229	-0.006	-0.006	0.000	0.000	0.000	0.000
207	A	207	GLN	0	-0.037	-0.025	28.181	0.003	0.003	0.000	0.000	0.000	0.000
208	A	208	ALA	0	0.081	0.046	31.237	0.001	0.001	0.000	0.000	0.000	0.000
209	A	209	PHE	0	-0.007	-0.002	25.622	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.013	0.003	29.664	0.000	0.000	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.915	-0.946	31.150	-0.047	-0.047	0.000	0.000	0.000	0.000
212	A	212	GLU	-1	-0.784	-0.849	30.127	-0.109	-0.109	0.000	0.000	0.000	0.000
213	A	213	GLU	-1	-0.888	-0.942	28.501	-0.069	-0.069	0.000	0.000	0.000	0.000
214	A	214	PHE	0	-0.047	-0.047	31.649	0.004	0.004	0.000	0.000	0.000	0.000
215	A	215	GLY	0	0.012	-0.008	34.792	0.002	0.002	0.000	0.000	0.000	0.000
216	A	216	ARG	1	0.795	0.881	30.288	0.086	0.086	0.000	0.000	0.000	0.000
217	A	217	LYS	1	0.819	0.891	30.948	0.057	0.057	0.000	0.000	0.000	0.000
218	A	218	PHE	0	-0.068	-0.035	35.881	0.005	0.005	0.000	0.000	0.000	0.000
219	A	219	GLY	0	-0.011	0.011	39.104	0.003	0.003	0.000	0.000	0.000	0.000
220	A	220	GLU	-1	-0.907	-0.943	34.528	-0.076	-0.076	0.000	0.000	0.000	0.000
221	A	221	ILE	0	-0.054	-0.027	38.737	0.003	0.003	0.000	0.000	0.000	0.000
222	A	222	GLN	0	-0.035	0.000	40.526	0.002	0.002	0.000	0.000	0.000	0.000

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