FMO DATABASE

FMODB ID: 3J41L

Calculation Name: 2DYO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2DYO

Chain ID: A

ChEMBL ID:

UniProt ID: Q03818

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	277
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3947483.010788
FMO2-HF: Nuclear repulsion	3836305.077722
FMO2-HF: Total energy	-111177.933066
FMO2-MP2: Total energy	-111502.715545

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:0:HIS)

Summations of interaction energy for fragment #1(A:0:HIS)

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.
-21.014	-11.566	2.111	-5.251	-6.306	-0.022

Interaction energy analysis for fragmet #1(A:0:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.094 / q_NPA : 0.056

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	2	ASN	0	0.015	-0.005	3.654	-6.074	-2.488	0.012	-1.832	-1.766	0.012
4	A	3	ASP	-1	-0.841	-0.912	2.463	-14.253	-9.337	2.078	-3.170	-3.823	-0.034
5	A	4	ILE	0	0.003	-0.005	3.107	0.856	1.684	0.022	-0.243	-0.607	0.000
6	A	5	LYS	1	0.921	0.941	5.362	-0.207	-0.089	-0.001	-0.006	-0.110	0.000
7	A	6	GLN	0	-0.032	-0.005	7.603	0.076	0.076	0.000	0.000	0.000	0.000
8	A	7	LEU	0	-0.006	-0.007	6.543	0.236	0.236	0.000	0.000	0.000	0.000
9	A	8	LEU	0	-0.015	0.004	9.696	0.147	0.147	0.000	0.000	0.000	0.000
10	A	9	TRP	0	-0.104	-0.039	11.739	0.073	0.073	0.000	0.000	0.000	0.000
11	A	10	ASN	0	-0.001	-0.014	12.685	0.030	0.030	0.000	0.000	0.000	0.000
12	A	11	GLY	0	0.031	0.037	14.283	0.054	0.054	0.000	0.000	0.000	0.000
13	A	12	GLU	-1	-0.880	-0.940	15.657	-0.168	-0.168	0.000	0.000	0.000	0.000
14	A	13	LEU	0	-0.024	-0.005	19.352	0.026	0.026	0.000	0.000	0.000	0.000
15	A	14	ASN	0	0.002	0.012	22.439	-0.034	-0.034	0.000	0.000	0.000	0.000
16	A	15	VAL	0	0.010	-0.001	25.871	0.016	0.016	0.000	0.000	0.000	0.000
17	A	16	LEU	0	-0.048	-0.021	28.418	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	17	VAL	0	0.036	0.012	31.839	0.007	0.007	0.000	0.000	0.000	0.000
19	A	18	SER	0	-0.009	-0.008	34.143	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	19	ILE	0	-0.031	-0.015	37.588	0.002	0.002	0.000	0.000	0.000	0.000
21	A	20	ASP	-1	-0.818	-0.911	40.414	0.011	0.011	0.000	0.000	0.000	0.000
22	A	21	PRO	0	0.037	-0.005	43.164	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	22	SER	0	-0.028	-0.011	45.537	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	23	PHE	0	0.029	0.023	41.789	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	24	LEU	0	-0.010	0.010	44.038	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	25	MET	0	0.024	0.028	47.837	0.004	0.004	0.000	0.000	0.000	0.000
27	A	26	LYS	1	0.844	0.901	50.282	0.008	0.008	0.000	0.000	0.000	0.000
28	A	27	GLY	0	0.057	0.030	51.910	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	28	SER	0	-0.015	0.019	48.027	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	29	PRO	0	0.011	-0.008	46.569	0.003	0.003	0.000	0.000	0.000	0.000
31	A	30	ARG	1	1.009	0.991	43.670	0.006	0.006	0.000	0.000	0.000	0.000
32	A	31	GLU	-1	-0.799	-0.859	39.139	-0.035	-0.035	0.000	0.000	0.000	0.000
33	A	32	ILE	0	-0.003	0.004	40.886	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	33	ALA	0	0.016	0.026	41.166	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	34	VAL	0	-0.002	-0.007	36.706	0.005	0.005	0.000	0.000	0.000	0.000
36	A	35	LEU	0	-0.013	0.004	34.027	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	36	ARG	1	0.808	0.879	31.878	0.037	0.037	0.000	0.000	0.000	0.000
38	A	37	ILE	0	-0.006	0.003	28.721	-0.009	-0.009	0.000	0.000	0.000	0.000
39	A	38	ARG	1	0.856	0.909	20.242	0.104	0.104	0.000	0.000	0.000	0.000
40	A	39	VAL	0	-0.021	-0.016	23.899	-0.013	-0.013	0.000	0.000	0.000	0.000
41	A	40	PRO	0	0.053	0.032	19.158	0.018	0.018	0.000	0.000	0.000	0.000
42	A	41	ARG	1	0.877	0.923	16.423	-0.112	-0.112	0.000	0.000	0.000	0.000
43	A	42	GLU	-1	-0.745	-0.855	15.451	0.081	0.081	0.000	0.000	0.000	0.000
44	A	43	THR	0	0.032	0.013	18.869	-0.040	-0.040	0.000	0.000	0.000	0.000
45	A	44	TYR	0	0.051	0.026	22.523	0.017	0.017	0.000	0.000	0.000	0.000
46	A	45	LEU	0	0.068	0.028	26.030	-0.015	-0.015	0.000	0.000	0.000	0.000
47	A	46	VAL	0	0.034	0.015	28.623	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	47	ASN	0	-0.054	-0.027	25.631	0.000	0.000	0.000	0.000	0.000	0.000
49	A	48	TYR	0	0.026	0.001	25.447	-0.012	-0.012	0.000	0.000	0.000	0.000
50	A	49	MET	0	0.026	0.033	31.291	0.005	0.005	0.000	0.000	0.000	0.000
51	A	50	PRO	0	-0.018	-0.007	33.060	0.002	0.002	0.000	0.000	0.000	0.000
52	A	51	LEU	0	-0.006	0.001	31.450	0.001	0.001	0.000	0.000	0.000	0.000
53	A	52	ILE	0	0.025	0.009	33.875	0.003	0.003	0.000	0.000	0.000	0.000
54	A	53	TRP	0	0.053	0.018	36.929	0.002	0.002	0.000	0.000	0.000	0.000
55	A	54	ASN	0	-0.018	-0.010	38.002	0.003	0.003	0.000	0.000	0.000	0.000
56	A	55	LYS	1	0.809	0.898	37.891	0.043	0.043	0.000	0.000	0.000	0.000
57	A	56	ILE	0	0.017	0.000	40.624	0.003	0.003	0.000	0.000	0.000	0.000
58	A	57	LYS	1	0.903	0.963	42.264	0.071	0.071	0.000	0.000	0.000	0.000
59	A	58	SER	0	-0.023	-0.021	45.033	0.001	0.001	0.000	0.000	0.000	0.000
60	A	59	PHE	0	-0.011	-0.019	46.026	0.002	0.002	0.000	0.000	0.000	0.000
61	A	60	LEU	0	0.009	0.016	44.302	0.003	0.003	0.000	0.000	0.000	0.000
62	A	61	SER	0	-0.090	-0.047	48.088	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	62	PHE	0	0.044	0.018	45.167	0.002	0.002	0.000	0.000	0.000	0.000
64	A	63	ASP	-1	-0.806	-0.902	50.219	-0.038	-0.038	0.000	0.000	0.000	0.000
65	A	64	PRO	0	-0.039	-0.025	46.276	0.001	0.001	0.000	0.000	0.000	0.000
66	A	65	LEU	0	-0.089	-0.051	46.753	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	66	THR	0	-0.067	-0.042	49.764	0.000	0.000	0.000	0.000	0.000	0.000
68	A	67	ASP	-1	-0.935	-0.983	51.613	-0.016	-0.016	0.000	0.000	0.000	0.000
69	A	68	SER	0	-0.017	-0.003	50.570	0.000	0.000	0.000	0.000	0.000	0.000
70	A	69	GLU	-1	-0.923	-0.933	49.466	-0.013	-0.013	0.000	0.000	0.000	0.000
71	A	70	LYS	1	0.812	0.910	46.920	0.006	0.006	0.000	0.000	0.000	0.000
72	A	71	TYR	0	-0.021	-0.016	42.578	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	72	PHE	0	0.036	-0.003	40.080	0.001	0.001	0.000	0.000	0.000	0.000
74	A	73	TRP	0	-0.015	-0.020	37.148	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	74	PHE	0	0.021	0.002	32.222	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	75	GLU	-1	-0.751	-0.872	35.529	0.033	0.033	0.000	0.000	0.000	0.000
77	A	76	HIS	0	-0.035	-0.030	31.427	0.002	0.002	0.000	0.000	0.000	0.000
78	A	77	ASN	0	-0.012	-0.012	34.094	0.000	0.000	0.000	0.000	0.000	0.000
79	A	78	LYS	1	0.845	0.915	37.135	-0.022	-0.022	0.000	0.000	0.000	0.000
80	A	79	THR	0	0.030	0.041	35.648	0.000	0.000	0.000	0.000	0.000	0.000
81	A	80	PRO	0	-0.016	-0.010	35.734	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	81	ILE	0	-0.010	-0.004	29.054	0.009	0.009	0.000	0.000	0.000	0.000
83	A	82	PRO	0	-0.017	-0.012	30.342	-0.009	-0.009	0.000	0.000	0.000	0.000
84	A	83	TRP	0	0.021	0.004	29.666	0.000	0.000	0.000	0.000	0.000	0.000
85	A	84	ASN	0	-0.063	-0.024	28.462	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	85	TYR	0	0.043	0.016	25.176	0.006	0.006	0.000	0.000	0.000	0.000
87	A	86	PRO	0	0.013	0.009	20.740	-0.018	-0.018	0.000	0.000	0.000	0.000
88	A	87	VAL	0	0.032	0.011	22.650	0.021	0.021	0.000	0.000	0.000	0.000
89	A	88	GLY	0	0.004	-0.011	19.503	0.011	0.011	0.000	0.000	0.000	0.000
90	A	89	VAL	0	0.010	0.023	20.196	0.025	0.025	0.000	0.000	0.000	0.000
91	A	90	LEU	0	-0.027	-0.008	21.921	0.013	0.013	0.000	0.000	0.000	0.000
92	A	91	PHE	0	-0.005	-0.015	21.568	0.003	0.003	0.000	0.000	0.000	0.000
93	A	92	ASP	-1	-0.737	-0.858	19.095	0.228	0.228	0.000	0.000	0.000	0.000
94	A	93	CYS	0	-0.116	-0.027	22.556	0.006	0.006	0.000	0.000	0.000	0.000
95	A	94	LEU	0	-0.013	-0.016	25.841	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	95	ALA	0	-0.001	0.009	23.759	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	96	GLY	0	0.042	0.034	25.478	0.001	0.001	0.000	0.000	0.000	0.000
98	A	97	LYS	1	0.896	0.921	23.995	-0.260	-0.260	0.000	0.000	0.000	0.000
99	A	98	SER	0	-0.083	-0.039	23.748	0.013	0.013	0.000	0.000	0.000	0.000
100	A	99	ALA	0	-0.042	-0.008	19.311	0.023	0.023	0.000	0.000	0.000	0.000
101	A	109	VAL	0	0.009	-0.008	36.321	0.001	0.001	0.000	0.000	0.000	0.000
102	A	110	LYS	1	0.895	0.936	34.764	-0.062	-0.062	0.000	0.000	0.000	0.000
103	A	111	ASP	-1	-0.819	-0.901	28.606	0.071	0.071	0.000	0.000	0.000	0.000
104	A	112	VAL	0	-0.038	-0.007	27.011	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	113	LEU	0	-0.009	0.006	27.477	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	114	THR	0	0.028	0.012	22.570	0.012	0.012	0.000	0.000	0.000	0.000
107	A	115	PHE	0	-0.074	-0.053	25.586	-0.018	-0.018	0.000	0.000	0.000	0.000
108	A	116	LEU	0	0.039	0.029	25.862	0.011	0.011	0.000	0.000	0.000	0.000
109	A	117	ARG	1	0.951	0.979	28.335	-0.041	-0.041	0.000	0.000	0.000	0.000
110	A	118	ILE	0	0.026	0.018	29.772	0.007	0.007	0.000	0.000	0.000	0.000
111	A	119	HIS	0	-0.029	-0.018	33.233	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	120	LEU	0	-0.021	-0.005	36.864	0.002	0.002	0.000	0.000	0.000	0.000
113	A	121	VAL	0	-0.006	-0.004	38.222	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	122	MET	0	0.011	0.000	41.189	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	123	GLY	0	0.012	0.005	43.928	0.004	0.004	0.000	0.000	0.000	0.000
116	A	124	ASP	-1	-0.783	-0.870	46.398	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	125	SER	0	-0.026	-0.017	46.823	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	126	LEU	0	-0.032	-0.004	40.310	0.002	0.002	0.000	0.000	0.000	0.000
119	A	127	PRO	0	0.024	0.012	39.826	0.003	0.003	0.000	0.000	0.000	0.000
120	A	128	PRO	0	0.056	0.024	40.624	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	129	THR	0	-0.065	-0.042	36.288	0.007	0.007	0.000	0.000	0.000	0.000
122	A	130	ILE	0	-0.020	0.003	35.268	0.000	0.000	0.000	0.000	0.000	0.000
123	A	131	ILE	0	0.019	0.013	33.281	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	132	PRO	0	0.017	0.014	36.126	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	133	ILE	0	-0.019	-0.019	35.056	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	134	ALA	0	-0.042	-0.019	36.828	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	135	SER	0	0.070	0.036	38.338	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	136	SER	0	-0.001	-0.001	38.327	-0.009	-0.009	0.000	0.000	0.000	0.000
129	A	137	LYS	1	1.015	0.989	35.626	0.107	0.107	0.000	0.000	0.000	0.000
130	A	138	THR	0	-0.028	-0.015	33.239	-0.007	-0.007	0.000	0.000	0.000	0.000
131	A	139	GLN	0	0.007	0.012	33.113	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	140	ALA	0	0.027	0.016	28.955	0.006	0.006	0.000	0.000	0.000	0.000
133	A	141	GLU	-1	-0.832	-0.900	28.213	-0.129	-0.129	0.000	0.000	0.000	0.000
134	A	142	LYS	1	0.843	0.901	28.798	0.104	0.104	0.000	0.000	0.000	0.000
135	A	143	PHE	0	0.020	0.015	27.437	0.001	0.001	0.000	0.000	0.000	0.000
136	A	144	TRP	0	0.007	-0.005	20.691	0.004	0.004	0.000	0.000	0.000	0.000
137	A	145	PHE	0	0.005	-0.010	24.757	0.005	0.005	0.000	0.000	0.000	0.000
138	A	146	HIS	0	0.017	0.006	25.932	-0.009	-0.009	0.000	0.000	0.000	0.000
139	A	147	GLN	0	-0.032	0.000	24.020	0.007	0.007	0.000	0.000	0.000	0.000
140	A	148	TRP	0	0.052	0.013	16.000	0.016	0.016	0.000	0.000	0.000	0.000
141	A	149	LYS	1	0.904	0.957	22.360	0.061	0.061	0.000	0.000	0.000	0.000
142	A	150	GLN	0	-0.037	-0.023	24.727	0.012	0.012	0.000	0.000	0.000	0.000
143	A	151	VAL	0	0.019	0.027	18.593	0.011	0.011	0.000	0.000	0.000	0.000
144	A	152	CYS	0	-0.057	0.011	20.035	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	153	PHE	0	-0.044	-0.016	21.099	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	154	ILE	0	0.022	0.016	20.713	0.004	0.004	0.000	0.000	0.000	0.000
147	A	155	LEU	0	-0.030	-0.013	15.662	0.020	0.020	0.000	0.000	0.000	0.000
148	A	156	ASN	0	-0.008	-0.024	17.994	0.005	0.005	0.000	0.000	0.000	0.000
149	A	157	GLY	0	-0.015	0.015	20.355	-0.012	-0.012	0.000	0.000	0.000	0.000
150	A	158	SER	0	-0.015	-0.016	23.388	-0.013	-0.013	0.000	0.000	0.000	0.000
151	A	159	SER	0	0.053	0.005	23.484	0.001	0.001	0.000	0.000	0.000	0.000
152	A	160	LYS	1	0.978	0.976	24.700	0.153	0.153	0.000	0.000	0.000	0.000
153	A	161	ALA	0	0.047	0.034	20.051	-0.012	-0.012	0.000	0.000	0.000	0.000
154	A	162	ILE	0	0.047	0.011	22.166	-0.023	-0.023	0.000	0.000	0.000	0.000
155	A	163	MET	0	-0.070	-0.033	23.284	0.001	0.001	0.000	0.000	0.000	0.000
156	A	164	SER	0	-0.039	-0.022	24.184	0.003	0.003	0.000	0.000	0.000	0.000
157	A	165	LEU	0	-0.025	0.018	20.656	-0.022	-0.022	0.000	0.000	0.000	0.000
158	A	166	SER	0	0.032	0.025	24.645	0.027	0.027	0.000	0.000	0.000	0.000
159	A	167	VAL	0	0.067	0.012	26.765	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	168	ASN	0	0.016	-0.016	28.154	0.015	0.015	0.000	0.000	0.000	0.000
161	A	169	GLU	-1	-0.787	-0.863	21.287	-0.403	-0.403	0.000	0.000	0.000	0.000
162	A	170	ALA	0	0.043	0.022	23.452	-0.011	-0.011	0.000	0.000	0.000	0.000
163	A	171	ARG	1	0.893	0.937	25.242	0.182	0.182	0.000	0.000	0.000	0.000
164	A	172	LYS	1	0.845	0.933	19.649	0.521	0.521	0.000	0.000	0.000	0.000
165	A	173	PHE	0	0.017	0.019	17.979	-0.018	-0.018	0.000	0.000	0.000	0.000
166	A	174	TRP	0	0.047	0.022	21.766	0.001	0.001	0.000	0.000	0.000	0.000
167	A	175	GLY	0	0.013	0.001	24.044	0.006	0.006	0.000	0.000	0.000	0.000
168	A	176	SER	0	-0.048	-0.026	19.083	0.001	0.001	0.000	0.000	0.000	0.000
169	A	177	VAL	0	0.012	0.011	20.424	-0.011	-0.011	0.000	0.000	0.000	0.000
170	A	178	ILE	0	-0.056	-0.022	21.657	0.013	0.013	0.000	0.000	0.000	0.000
171	A	179	THR	0	-0.036	-0.032	22.601	-0.008	-0.008	0.000	0.000	0.000	0.000
172	A	180	ARG	1	0.845	0.925	17.508	0.222	0.222	0.000	0.000	0.000	0.000
173	A	181	ASN	0	0.022	0.027	17.809	-0.099	-0.099	0.000	0.000	0.000	0.000
174	A	182	PHE	0	0.038	0.009	8.856	0.019	0.019	0.000	0.000	0.000	0.000
175	A	183	GLN	0	0.060	0.016	12.528	0.081	0.081	0.000	0.000	0.000	0.000
176	A	184	ASP	-1	-0.837	-0.928	14.572	-0.519	-0.519	0.000	0.000	0.000	0.000
177	A	185	PHE	0	0.001	0.005	14.118	0.033	0.033	0.000	0.000	0.000	0.000
178	A	186	ILE	0	-0.016	-0.004	9.968	0.070	0.070	0.000	0.000	0.000	0.000
179	A	187	GLU	-1	-0.893	-0.920	13.010	-0.632	-0.632	0.000	0.000	0.000	0.000
180	A	188	ILE	0	-0.004	-0.015	14.557	0.030	0.030	0.000	0.000	0.000	0.000
181	A	189	SER	0	-0.032	-0.030	14.369	0.053	0.053	0.000	0.000	0.000	0.000
182	A	190	ASN	0	-0.034	-0.024	9.444	0.251	0.251	0.000	0.000	0.000	0.000
183	A	191	LYS	1	0.820	0.898	13.227	0.456	0.456	0.000	0.000	0.000	0.000
184	A	192	ILE	0	-0.058	-0.010	16.162	0.040	0.040	0.000	0.000	0.000	0.000
185	A	193	SER	0	-0.040	-0.051	15.411	0.055	0.055	0.000	0.000	0.000	0.000
186	A	194	SER	0	0.017	0.021	10.975	0.015	0.015	0.000	0.000	0.000	0.000
187	A	195	SER	0	-0.056	-0.006	10.957	-0.072	-0.072	0.000	0.000	0.000	0.000
188	A	196	ARG	1	0.846	0.899	12.683	-0.409	-0.409	0.000	0.000	0.000	0.000
189	A	197	PRO	0	-0.002	-0.001	13.036	-0.028	-0.028	0.000	0.000	0.000	0.000
190	A	198	ARG	1	0.907	0.967	16.187	-0.025	-0.025	0.000	0.000	0.000	0.000
191	A	199	HIS	0	0.040	0.013	19.594	0.033	0.033	0.000	0.000	0.000	0.000
192	A	200	ILE	0	0.017	0.001	15.689	0.006	0.006	0.000	0.000	0.000	0.000
193	A	201	PRO	0	-0.036	-0.001	17.631	-0.014	-0.014	0.000	0.000	0.000	0.000
194	A	202	LEU	0	0.016	0.006	19.607	0.033	0.033	0.000	0.000	0.000	0.000
195	A	203	ILE	0	-0.013	-0.004	21.533	-0.034	-0.034	0.000	0.000	0.000	0.000
196	A	204	ILE	0	0.024	0.011	22.749	0.032	0.032	0.000	0.000	0.000	0.000
197	A	205	GLN	0	-0.032	-0.018	23.639	-0.051	-0.051	0.000	0.000	0.000	0.000
198	A	206	THR	0	0.047	0.038	25.888	0.019	0.019	0.000	0.000	0.000	0.000
199	A	207	SER	0	0.046	0.008	27.672	-0.008	-0.008	0.000	0.000	0.000	0.000
200	A	208	ARG	1	0.933	0.967	28.486	-0.110	-0.110	0.000	0.000	0.000	0.000
201	A	209	THR	0	-0.030	-0.003	30.356	-0.014	-0.014	0.000	0.000	0.000	0.000
202	A	210	SER	0	-0.023	-0.012	31.901	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	211	GLY	0	0.019	-0.002	33.203	0.008	0.008	0.000	0.000	0.000	0.000
204	A	212	THR	0	-0.002	0.001	35.783	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	213	PHE	0	-0.008	-0.005	28.689	0.007	0.007	0.000	0.000	0.000	0.000
206	A	214	ARG	1	0.859	0.911	31.016	-0.196	-0.196	0.000	0.000	0.000	0.000
207	A	215	ILE	0	-0.011	-0.014	27.107	0.010	0.010	0.000	0.000	0.000	0.000
208	A	216	SER	0	0.002	0.007	28.259	-0.010	-0.010	0.000	0.000	0.000	0.000
209	A	217	GLN	0	0.015	-0.003	25.332	0.010	0.010	0.000	0.000	0.000	0.000
210	A	218	PRO	0	-0.001	0.028	24.919	-0.020	-0.020	0.000	0.000	0.000	0.000
211	A	219	THR	0	-0.020	-0.010	25.128	0.001	0.001	0.000	0.000	0.000	0.000
212	A	220	ILE	0	0.052	0.022	21.192	0.009	0.009	0.000	0.000	0.000	0.000
213	A	221	SER	0	0.010	0.002	21.651	0.002	0.002	0.000	0.000	0.000	0.000
214	A	222	MET	0	0.010	-0.004	15.416	0.047	0.047	0.000	0.000	0.000	0.000
215	A	223	THR	0	-0.032	-0.024	18.597	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	224	GLY	0	-0.007	0.001	19.372	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	225	VAL	0	0.011	0.036	19.374	0.016	0.016	0.000	0.000	0.000	0.000
218	A	226	ASN	0	0.005	-0.011	13.336	0.003	0.003	0.000	0.000	0.000	0.000
219	A	227	PRO	0	0.039	0.036	16.949	0.058	0.058	0.000	0.000	0.000	0.000
220	A	228	THR	0	-0.014	-0.033	17.141	0.094	0.094	0.000	0.000	0.000	0.000
221	A	229	LEU	0	-0.006	-0.016	17.338	-0.076	-0.076	0.000	0.000	0.000	0.000
222	A	230	LYS	1	0.850	0.906	19.762	-0.458	-0.458	0.000	0.000	0.000	0.000
223	A	231	ASP	-1	-0.814	-0.876	21.089	0.516	0.516	0.000	0.000	0.000	0.000
224	A	232	ILE	0	-0.039	-0.007	20.993	-0.036	-0.036	0.000	0.000	0.000	0.000
225	A	233	GLU	-1	-0.817	-0.895	24.234	0.337	0.337	0.000	0.000	0.000	0.000
226	A	234	GLY	0	-0.016	-0.004	26.163	-0.022	-0.022	0.000	0.000	0.000	0.000
227	A	235	ASP	-1	-0.933	-0.973	25.741	0.257	0.257	0.000	0.000	0.000	0.000
228	A	236	ILE	0	-0.105	-0.054	22.177	-0.008	-0.008	0.000	0.000	0.000	0.000
229	A	237	LEU	0	-0.016	0.003	26.705	-0.013	-0.013	0.000	0.000	0.000	0.000
230	A	238	ASP	-1	-0.783	-0.870	29.769	0.174	0.174	0.000	0.000	0.000	0.000
231	A	239	VAL	0	0.037	-0.004	33.217	0.003	0.003	0.000	0.000	0.000	0.000
232	A	240	LYS	1	0.781	0.870	34.301	-0.188	-0.188	0.000	0.000	0.000	0.000
233	A	241	GLU	-1	-0.856	-0.912	31.302	0.223	0.223	0.000	0.000	0.000	0.000
234	A	242	GLY	0	-0.042	-0.005	34.032	0.007	0.007	0.000	0.000	0.000	0.000
235	A	243	ILE	0	0.021	-0.004	30.629	0.011	0.011	0.000	0.000	0.000	0.000
236	A	244	ASN	0	-0.031	-0.011	32.218	0.015	0.015	0.000	0.000	0.000	0.000
237	A	245	GLY	0	0.014	0.010	31.923	-0.011	-0.011	0.000	0.000	0.000	0.000
238	A	246	ASN	0	-0.059	-0.040	25.658	0.030	0.030	0.000	0.000	0.000	0.000
239	A	247	ASP	-1	-0.772	-0.878	28.918	0.230	0.230	0.000	0.000	0.000	0.000
240	A	248	VAL	0	0.011	0.018	25.116	-0.016	-0.016	0.000	0.000	0.000	0.000
241	A	249	MET	0	0.009	0.015	21.295	0.028	0.028	0.000	0.000	0.000	0.000
242	A	250	VAL	0	0.017	0.005	18.781	-0.034	-0.034	0.000	0.000	0.000	0.000
243	A	251	ILE	0	0.008	0.014	18.397	0.042	0.042	0.000	0.000	0.000	0.000
244	A	252	CYS	0	-0.050	-0.025	14.952	-0.014	-0.014	0.000	0.000	0.000	0.000
245	A	253	GLN	0	-0.045	-0.041	13.039	-0.027	-0.027	0.000	0.000	0.000	0.000
246	A	254	GLY	0	-0.034	-0.021	14.790	-0.018	-0.018	0.000	0.000	0.000	0.000
247	A	255	ILE	0	-0.034	-0.004	11.242	-0.005	-0.005	0.000	0.000	0.000	0.000
248	A	256	GLU	-1	-0.897	-0.964	15.646	0.547	0.547	0.000	0.000	0.000	0.000
249	A	257	ILE	0	-0.063	-0.029	13.085	0.117	0.117	0.000	0.000	0.000	0.000
250	A	258	PRO	0	0.040	0.014	14.212	-0.065	-0.065	0.000	0.000	0.000	0.000
251	A	259	TRP	0	0.057	0.011	17.107	0.056	0.056	0.000	0.000	0.000	0.000
252	A	260	HIS	0	0.010	0.005	14.797	-0.111	-0.111	0.000	0.000	0.000	0.000
253	A	261	MET	0	-0.045	-0.005	9.634	0.148	0.148	0.000	0.000	0.000	0.000
254	A	262	LEU	0	0.051	0.016	12.052	-0.163	-0.163	0.000	0.000	0.000	0.000
255	A	263	LEU	0	0.036	0.012	13.442	0.134	0.134	0.000	0.000	0.000	0.000
256	A	264	TYR	0	0.014	0.006	8.304	-0.015	-0.015	0.000	0.000	0.000	0.000
257	A	265	ASP	-1	-0.816	-0.891	8.239	3.122	3.122	0.000	0.000	0.000	0.000
258	A	266	LEU	0	0.034	0.018	9.997	0.141	0.141	0.000	0.000	0.000	0.000
259	A	267	TYR	0	0.004	-0.009	12.169	-0.096	-0.096	0.000	0.000	0.000	0.000
260	A	268	SER	0	-0.075	-0.060	8.538	0.110	0.110	0.000	0.000	0.000	0.000
261	A	269	LYS	1	0.783	0.867	4.869	-6.033	-6.033	0.000	0.000	0.000	0.000
262	A	270	LEU	0	0.041	0.003	8.962	-0.302	-0.302	0.000	0.000	0.000	0.000
263	A	271	ARG	1	0.870	0.963	11.672	-0.279	-0.279	0.000	0.000	0.000	0.000
264	A	272	SER	0	-0.001	-0.001	14.211	-0.031	-0.031	0.000	0.000	0.000	0.000
265	A	273	PHE	0	-0.016	-0.035	16.840	-0.012	-0.012	0.000	0.000	0.000	0.000
266	A	274	ASP	-1	-0.807	-0.887	18.162	0.048	0.048	0.000	0.000	0.000	0.000
267	A	275	GLY	0	0.005	0.008	17.564	-0.009	-0.009	0.000	0.000	0.000	0.000
268	A	276	PHE	0	0.022	0.011	18.063	0.050	0.050	0.000	0.000	0.000	0.000
269	A	277	LEU	0	-0.016	0.004	14.949	0.003	0.003	0.000	0.000	0.000	0.000
270	A	278	TYR	0	-0.038	-0.050	18.048	-0.026	-0.026	0.000	0.000	0.000	0.000
271	A	279	ILE	0	0.008	0.012	18.117	0.041	0.041	0.000	0.000	0.000	0.000
272	A	280	THR	0	-0.023	-0.019	20.424	-0.055	-0.055	0.000	0.000	0.000	0.000
273	A	281	LEU	0	-0.012	0.004	22.461	0.028	0.028	0.000	0.000	0.000	0.000
274	A	282	VAL	0	-0.013	-0.015	23.772	-0.034	-0.034	0.000	0.000	0.000	0.000
275	A	283	PRO	0	0.036	0.017	26.348	0.020	0.020	0.000	0.000	0.000	0.000
276	A	284	ILE	0	-0.024	0.017	25.181	-0.004	-0.004	0.000	0.000	0.000	0.000
277	A	285	LYS	1	0.859	0.915	27.991	-0.242	-0.242	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:HIS)