FMO DATABASE

FMODB ID: JQKK9

Calculation Name: 4WPE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4WPE

Chain ID: A

ChEMBL ID:

UniProt ID: Q05080

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	OptAll
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	275
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2959905.0078
FMO2-HF: Nuclear repulsion	2846515.442715
FMO2-HF: Total energy	-113389.565085
FMO2-MP2: Total energy	-113717.135959

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:HIS)

Summations of interaction energy for fragment #1(A:1: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.
-17.141	-16.365	12.048	-5.298	-7.526	0.024

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.016 / q_NPA : 0.000

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	TYR	0	0.003	-0.013	1.989	-16.889	-16.182	12.049	-5.291	-7.465	0.024
4	A	4	SER	0	0.009	-0.019	5.589	0.013	0.013	0.000	0.000	0.000	0.000
5	A	5	TYR	0	-0.004	-0.027	8.521	-0.023	-0.023	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.735	-0.830	10.549	0.230	0.230	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.000	0.026	5.330	0.048	0.048	0.000	0.000	0.000	0.000
8	A	8	CYS	0	-0.070	-0.028	4.716	0.068	0.137	-0.001	-0.007	-0.061	0.000
9	A	9	PHE	0	-0.010	0.005	7.359	0.086	0.086	0.000	0.000	0.000	0.000
10	A	10	TRP	0	-0.040	-0.024	8.999	-0.038	-0.038	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.803	-0.878	12.002	0.436	0.436	0.000	0.000	0.000	0.000
12	A	12	PRO	0	-0.031	-0.023	14.608	-0.026	-0.026	0.000	0.000	0.000	0.000
13	A	13	ASN	0	-0.046	-0.032	17.402	-0.039	-0.039	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.795	-0.884	17.688	0.228	0.228	0.000	0.000	0.000	0.000
15	A	15	ASN	0	-0.021	-0.026	16.656	-0.034	-0.034	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.030	0.005	14.444	-0.011	-0.011	0.000	0.000	0.000	0.000
17	A	17	VAL	0	-0.003	0.008	15.407	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	18	ASN	0	-0.004	-0.003	17.959	-0.011	-0.011	0.000	0.000	0.000	0.000
19	A	19	ILE	0	0.008	0.023	15.881	-0.014	-0.014	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.004	0.014	13.611	-0.015	-0.015	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.009	-0.008	17.813	-0.021	-0.021	0.000	0.000	0.000	0.000
22	A	22	GLY	0	0.017	0.011	21.228	-0.020	-0.020	0.000	0.000	0.000	0.000
23	A	23	HIS	0	-0.019	-0.004	17.689	0.001	0.001	0.000	0.000	0.000	0.000
24	A	24	ILE	0	0.056	0.023	18.738	-0.019	-0.019	0.000	0.000	0.000	0.000
25	A	25	SER	0	0.004	0.022	22.327	-0.021	-0.021	0.000	0.000	0.000	0.000
26	A	26	GLN	0	-0.043	-0.017	23.479	-0.017	-0.017	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.039	0.017	24.048	-0.011	-0.011	0.000	0.000	0.000	0.000
28	A	28	ILE	0	0.007	-0.017	24.916	-0.015	-0.015	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.929	0.955	27.799	-0.122	-0.122	0.000	0.000	0.000	0.000
30	A	30	SER	0	-0.023	0.012	26.828	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	31	CYS	0	-0.062	-0.022	28.390	-0.009	-0.009	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.867	-0.945	30.549	0.054	0.054	0.000	0.000	0.000	0.000
33	A	33	SER	0	-0.023	-0.010	31.761	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	34	MET	0	0.000	0.007	28.608	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	35	ILE	0	-0.008	0.003	33.247	-0.007	-0.007	0.000	0.000	0.000	0.000
36	A	36	LEU	0	0.004	0.004	35.989	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	37	PHE	0	0.016	0.010	34.678	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	38	PHE	0	0.009	-0.011	31.981	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.811	0.904	37.965	-0.023	-0.023	0.000	0.000	0.000	0.000
40	A	40	GLN	0	0.037	0.023	41.203	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.823	0.907	37.948	0.005	0.005	0.000	0.000	0.000	0.000
42	A	42	SER	0	-0.029	-0.031	41.775	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.799	-0.880	43.396	0.014	0.014	0.000	0.000	0.000	0.000
44	A	44	LEU	0	0.021	0.018	43.732	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.815	-0.885	43.420	-0.009	-0.009	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.858	0.917	46.446	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.842	-0.910	49.319	0.004	0.004	0.000	0.000	0.000	0.000
48	A	48	TYR	0	-0.010	0.007	48.781	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	49	ALA	0	0.011	0.009	49.912	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.926	0.959	51.692	0.005	0.005	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.970	0.995	54.324	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	52	LEU	0	0.004	0.010	52.423	0.000	0.000	0.000	0.000	0.000	0.000
53	A	53	GLY	0	0.041	0.017	55.562	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	54	ALA	0	-0.015	-0.003	57.365	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	ILE	0	-0.018	-0.006	57.114	0.000	0.000	0.000	0.000	0.000	0.000
56	A	56	THR	0	-0.033	-0.029	57.923	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.038	0.021	60.800	0.000	0.000	0.000	0.000	0.000	0.000
58	A	58	LYS	1	0.726	0.834	63.429	0.006	0.006	0.000	0.000	0.000	0.000
59	A	59	LEU	0	0.054	0.024	61.781	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.814	-0.912	64.115	-0.013	-0.013	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.928	0.972	66.286	0.006	0.006	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.804	-0.857	67.772	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	63	ILE	0	0.027	0.012	65.233	0.000	0.000	0.000	0.000	0.000	0.000
64	A	64	GLY	0	-0.027	-0.008	69.591	0.000	0.000	0.000	0.000	0.000	0.000
65	A	65	THR	0	-0.062	-0.044	72.124	0.000	0.000	0.000	0.000	0.000	0.000
66	A	66	ASN	0	-0.121	-0.065	71.809	0.001	0.001	0.000	0.000	0.000	0.000
67	A	67	MET	0	-0.028	-0.008	73.015	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.804	-0.895	71.602	-0.013	-0.013	0.000	0.000	0.000	0.000
69	A	69	TYR	0	-0.057	-0.044	73.816	0.000	0.000	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.015	0.009	72.096	0.000	0.000	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.827	0.876	67.814	0.021	0.021	0.000	0.000	0.000	0.000
72	A	72	LEU	0	0.005	0.022	67.207	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	73	ASN	0	0.013	-0.006	67.383	0.000	0.000	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.824	-0.884	66.130	-0.021	-0.021	0.000	0.000	0.000	0.000
75	A	75	THR	0	0.014	-0.005	62.939	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	76	PHE	0	-0.033	-0.018	62.813	0.000	0.000	0.000	0.000	0.000	0.000
77	A	77	ASN	0	-0.014	-0.018	63.427	0.001	0.001	0.000	0.000	0.000	0.000
78	A	78	VAL	0	-0.017	0.009	58.962	0.000	0.000	0.000	0.000	0.000	0.000
79	A	79	VAL	0	0.028	0.014	58.783	0.000	0.000	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.027	-0.004	58.651	0.000	0.000	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.083	-0.057	58.988	0.000	0.000	0.000	0.000	0.000	0.000
82	A	82	VAL	0	-0.013	-0.009	53.728	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.733	-0.838	54.249	-0.016	-0.016	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.860	0.925	54.498	0.015	0.015	0.000	0.000	0.000	0.000
85	A	85	ALA	0	-0.008	0.005	52.706	0.000	0.000	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.749	0.818	49.670	0.016	0.016	0.000	0.000	0.000	0.000
87	A	87	ALA	0	-0.020	-0.004	49.940	0.001	0.001	0.000	0.000	0.000	0.000
88	A	88	GLN	0	0.035	0.012	50.931	0.002	0.002	0.000	0.000	0.000	0.000
89	A	89	SER	0	-0.002	-0.001	45.929	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	90	HIS	1	0.792	0.864	45.399	0.015	0.015	0.000	0.000	0.000	0.000
91	A	91	SER	0	0.012	0.000	46.701	0.002	0.002	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.819	0.910	42.658	0.033	0.033	0.000	0.000	0.000	0.000
93	A	93	GLN	0	0.013	0.006	41.505	0.002	0.002	0.000	0.000	0.000	0.000
94	A	94	SER	0	-0.038	-0.039	42.792	0.001	0.001	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.815	-0.881	44.173	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	96	ILE	0	-0.003	0.009	39.470	0.002	0.002	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.009	-0.005	38.288	0.002	0.002	0.000	0.000	0.000	0.000
98	A	98	PHE	0	0.052	0.017	39.870	0.004	0.004	0.000	0.000	0.000	0.000
99	A	99	ARG	1	0.793	0.867	41.582	0.009	0.009	0.000	0.000	0.000	0.000
100	A	100	GLN	0	0.062	0.019	38.152	0.002	0.002	0.000	0.000	0.000	0.000
101	A	101	ILE	0	0.000	0.017	34.962	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	102	TYR	0	0.024	0.035	35.745	0.007	0.007	0.000	0.000	0.000	0.000
103	A	103	THR	0	-0.053	-0.037	37.547	0.005	0.005	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.844	-0.914	35.231	0.000	0.000	0.000	0.000	0.000	0.000
105	A	105	THR	0	-0.014	-0.030	31.642	0.002	0.002	0.000	0.000	0.000	0.000
106	A	106	LYS	1	0.918	0.966	33.676	-0.023	-0.023	0.000	0.000	0.000	0.000
107	A	107	ALA	0	0.007	0.005	35.724	0.005	0.005	0.000	0.000	0.000	0.000
108	A	108	PHE	0	0.019	0.017	26.894	0.004	0.004	0.000	0.000	0.000	0.000
109	A	109	ALA	0	0.041	0.010	30.700	0.006	0.006	0.000	0.000	0.000	0.000
110	A	110	ALA	0	0.003	0.002	31.424	0.007	0.007	0.000	0.000	0.000	0.000
111	A	111	ASN	0	-0.038	-0.033	31.668	0.005	0.005	0.000	0.000	0.000	0.000
112	A	112	LEU	0	0.000	0.015	25.689	0.006	0.006	0.000	0.000	0.000	0.000
113	A	113	GLN	0	0.031	0.015	28.158	0.011	0.011	0.000	0.000	0.000	0.000
114	A	114	ALA	0	0.015	0.026	30.313	0.006	0.006	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.802	0.871	23.215	-0.069	-0.069	0.000	0.000	0.000	0.000
116	A	116	TYR	0	0.022	0.001	23.661	0.003	0.003	0.000	0.000	0.000	0.000
117	A	117	THR	0	-0.038	-0.026	26.650	0.009	0.009	0.000	0.000	0.000	0.000
118	A	118	THR	0	-0.037	-0.022	28.881	0.002	0.002	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.022	-0.007	22.411	0.004	0.004	0.000	0.000	0.000	0.000
120	A	120	SER	0	0.001	-0.011	25.133	0.012	0.012	0.000	0.000	0.000	0.000
121	A	121	GLY	0	0.015	0.007	26.104	0.004	0.004	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.808	0.900	24.224	-0.117	-0.117	0.000	0.000	0.000	0.000
123	A	123	ILE	0	0.034	0.014	20.555	0.004	0.004	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.789	-0.883	24.222	0.174	0.174	0.000	0.000	0.000	0.000
125	A	125	ARG	1	0.917	0.963	26.667	-0.099	-0.099	0.000	0.000	0.000	0.000
126	A	126	LEU	0	0.001	0.012	23.606	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.810	0.877	21.944	-0.194	-0.194	0.000	0.000	0.000	0.000
128	A	128	MET	0	0.017	0.002	25.005	0.001	0.001	0.000	0.000	0.000	0.000
129	A	129	ASP	-1	-0.793	-0.848	27.880	0.122	0.122	0.000	0.000	0.000	0.000
130	A	130	LYS	1	0.852	0.910	20.505	-0.228	-0.228	0.000	0.000	0.000	0.000
131	A	131	PHE	0	0.012	0.008	26.800	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	132	ASN	0	-0.016	-0.032	28.598	-0.008	-0.008	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.873	0.951	29.815	-0.122	-0.122	0.000	0.000	0.000	0.000
134	A	134	LYS	1	0.848	0.929	26.702	-0.174	-0.174	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.916	0.963	30.059	-0.122	-0.122	0.000	0.000	0.000	0.000
136	A	136	GLY	0	0.020	0.009	33.113	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	137	CYS	0	-0.032	-0.015	32.181	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.830	-0.907	30.970	0.150	0.150	0.000	0.000	0.000	0.000
139	A	139	VAL	0	0.005	0.004	34.838	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	140	LEU	0	-0.003	-0.006	37.764	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	141	GLN	0	0.024	0.013	35.510	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	142	LYS	1	0.838	0.918	35.689	-0.120	-0.120	0.000	0.000	0.000	0.000
143	A	143	LYS	1	0.968	0.991	40.711	-0.088	-0.088	0.000	0.000	0.000	0.000
144	A	144	LEU	0	-0.002	0.011	39.878	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	145	GLN	0	-0.003	0.014	41.561	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	146	ASP	-1	-0.801	-0.890	43.544	0.073	0.073	0.000	0.000	0.000	0.000
147	A	147	ALA	0	-0.014	-0.009	46.306	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	148	GLN	0	0.053	0.015	42.692	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	149	ILE	0	-0.064	-0.008	46.052	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	150	ARG	1	0.892	0.932	49.265	-0.070	-0.070	0.000	0.000	0.000	0.000
151	A	151	PHE	0	-0.046	-0.013	50.618	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	152	ARG	1	0.867	0.904	45.896	-0.079	-0.079	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.861	-0.936	52.921	0.062	0.062	0.000	0.000	0.000	0.000
154	A	154	LEU	0	-0.032	-0.021	55.224	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	155	GLN	0	0.001	0.006	53.670	0.000	0.000	0.000	0.000	0.000	0.000
156	A	156	LEU	0	-0.009	0.014	56.450	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	157	ASN	0	0.012	-0.005	58.729	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	158	GLU	-1	-0.804	-0.888	61.043	0.043	0.043	0.000	0.000	0.000	0.000
159	A	159	ASN	0	-0.017	-0.017	62.362	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	160	ASN	0	-0.002	0.008	63.320	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	161	MET	0	-0.110	-0.038	63.380	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	162	ILE	0	0.029	0.007	68.068	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	163	GLY	0	0.049	0.034	71.288	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	164	ALA	0	0.046	0.017	70.979	0.001	0.001	0.000	0.000	0.000	0.000
165	A	165	LYS	1	0.906	0.925	69.515	-0.034	-0.034	0.000	0.000	0.000	0.000
166	A	166	ARG	1	0.904	0.943	66.670	-0.039	-0.039	0.000	0.000	0.000	0.000
167	A	167	VAL	0	0.050	0.027	66.287	0.001	0.001	0.000	0.000	0.000	0.000
168	A	168	GLU	-1	-0.787	-0.852	65.411	0.037	0.037	0.000	0.000	0.000	0.000
169	A	169	HIS	0	-0.006	-0.007	62.110	0.000	0.000	0.000	0.000	0.000	0.000
170	A	170	ASN	0	-0.007	-0.012	60.697	0.002	0.002	0.000	0.000	0.000	0.000
171	A	171	LYS	1	0.870	0.915	60.578	-0.042	-0.042	0.000	0.000	0.000	0.000
172	A	172	ARG	1	0.835	0.910	60.363	-0.038	-0.038	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.784	-0.879	57.591	0.053	0.053	0.000	0.000	0.000	0.000
174	A	174	LEU	0	0.001	0.010	55.846	0.002	0.002	0.000	0.000	0.000	0.000
175	A	175	LEU	0	0.075	0.036	55.309	0.002	0.002	0.000	0.000	0.000	0.000
176	A	176	LYS	1	0.809	0.915	54.503	-0.051	-0.051	0.000	0.000	0.000	0.000
177	A	177	TRP	0	0.001	-0.018	49.959	0.004	0.004	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.884	-0.933	50.653	0.058	0.058	0.000	0.000	0.000	0.000
179	A	179	SER	0	-0.025	-0.008	50.228	0.002	0.002	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.012	-0.010	48.740	0.002	0.002	0.000	0.000	0.000	0.000
181	A	181	SER	0	-0.035	-0.032	46.399	0.004	0.004	0.000	0.000	0.000	0.000
182	A	182	GLN	0	-0.058	-0.035	45.264	0.004	0.004	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.910	-0.958	44.685	0.066	0.066	0.000	0.000	0.000	0.000
184	A	184	TYR	0	-0.018	-0.026	42.828	0.003	0.003	0.000	0.000	0.000	0.000
185	A	185	LYS	1	0.892	0.942	38.941	-0.088	-0.088	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.029	0.012	39.710	0.005	0.005	0.000	0.000	0.000	0.000
187	A	187	GLN	0	0.013	0.000	39.514	0.006	0.006	0.000	0.000	0.000	0.000
188	A	188	LEU	0	-0.017	-0.004	35.195	0.005	0.005	0.000	0.000	0.000	0.000
189	A	189	ASP	-1	-0.798	-0.886	35.342	0.114	0.114	0.000	0.000	0.000	0.000
190	A	190	VAL	0	0.017	0.015	34.680	0.006	0.006	0.000	0.000	0.000	0.000
191	A	191	LEU	0	0.035	0.024	33.932	0.005	0.005	0.000	0.000	0.000	0.000
192	A	192	LYS	1	0.885	0.918	31.224	-0.114	-0.114	0.000	0.000	0.000	0.000
193	A	193	GLN	0	-0.011	-0.003	29.699	0.020	0.020	0.000	0.000	0.000	0.000
194	A	194	GLU	-1	-0.836	-0.918	29.591	0.111	0.111	0.000	0.000	0.000	0.000
195	A	195	TYR	0	-0.036	-0.012	25.132	0.007	0.007	0.000	0.000	0.000	0.000
196	A	196	LYS	1	0.917	0.948	25.352	-0.150	-0.150	0.000	0.000	0.000	0.000
197	A	197	ALA	0	-0.037	-0.014	24.784	0.011	0.011	0.000	0.000	0.000	0.000
198	A	198	SER	0	-0.033	-0.043	25.505	0.008	0.008	0.000	0.000	0.000	0.000
199	A	199	GLN	0	-0.015	-0.020	21.751	0.001	0.001	0.000	0.000	0.000	0.000
200	A	200	LYS	1	0.967	0.987	20.913	-0.145	-0.145	0.000	0.000	0.000	0.000
201	A	201	PHE	0	0.000	0.000	21.042	0.007	0.007	0.000	0.000	0.000	0.000
202	A	202	TRP	0	0.044	0.016	18.092	-0.010	-0.010	0.000	0.000	0.000	0.000
203	A	203	ILE	0	-0.005	-0.002	15.632	0.004	0.004	0.000	0.000	0.000	0.000
204	A	204	HIS	0	-0.050	-0.024	17.107	0.007	0.007	0.000	0.000	0.000	0.000
205	A	205	GLU	-1	-0.786	-0.882	18.854	0.126	0.126	0.000	0.000	0.000	0.000
206	A	206	TRP	0	-0.019	-0.015	14.014	-0.026	-0.026	0.000	0.000	0.000	0.000
207	A	207	ALA	0	0.045	0.034	14.424	0.007	0.007	0.000	0.000	0.000	0.000
208	A	208	GLN	0	-0.052	-0.020	15.413	-0.019	-0.019	0.000	0.000	0.000	0.000
209	A	209	LEU	0	0.001	-0.025	18.275	-0.010	-0.010	0.000	0.000	0.000	0.000
210	A	210	SER	0	-0.014	-0.021	13.796	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	211	CYS	0	-0.002	-0.004	14.833	-0.006	-0.006	0.000	0.000	0.000	0.000
212	A	212	GLU	-1	-0.839	-0.911	16.142	0.084	0.084	0.000	0.000	0.000	0.000
213	A	213	LEU	0	-0.021	-0.022	17.615	-0.011	-0.011	0.000	0.000	0.000	0.000
214	A	214	GLN	0	-0.001	-0.003	12.270	0.046	0.046	0.000	0.000	0.000	0.000
215	A	215	GLU	-1	-0.839	-0.896	16.706	0.037	0.037	0.000	0.000	0.000	0.000
216	A	216	MET	0	-0.053	-0.025	19.678	-0.014	-0.014	0.000	0.000	0.000	0.000
217	A	217	GLU	-1	-0.775	-0.878	18.167	0.139	0.139	0.000	0.000	0.000	0.000
218	A	218	ASN	0	-0.039	-0.014	17.804	-0.026	-0.026	0.000	0.000	0.000	0.000
219	A	219	ALA	0	0.035	0.026	19.883	-0.023	-0.023	0.000	0.000	0.000	0.000
220	A	220	ARG	1	0.814	0.882	22.145	-0.126	-0.126	0.000	0.000	0.000	0.000
221	A	221	ILE	0	-0.014	-0.005	19.382	-0.012	-0.012	0.000	0.000	0.000	0.000
222	A	222	SER	0	0.022	-0.001	21.488	-0.022	-0.022	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.018	0.004	23.333	-0.013	-0.013	0.000	0.000	0.000	0.000
224	A	224	LEU	0	0.027	0.007	25.791	-0.008	-0.008	0.000	0.000	0.000	0.000
225	A	225	GLN	0	0.013	0.016	20.983	0.002	0.002	0.000	0.000	0.000	0.000
226	A	226	SER	0	-0.048	-0.037	25.584	-0.010	-0.010	0.000	0.000	0.000	0.000
227	A	227	LYS	1	0.785	0.888	28.039	0.006	0.006	0.000	0.000	0.000	0.000
228	A	228	LEU	0	0.020	0.002	26.991	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	229	GLN	0	0.049	0.023	28.501	0.001	0.001	0.000	0.000	0.000	0.000
230	A	230	GLN	0	0.010	0.012	30.428	0.001	0.001	0.000	0.000	0.000	0.000
231	A	231	PHE	0	0.012	0.014	33.321	0.000	0.000	0.000	0.000	0.000	0.000
232	A	232	ALA	0	0.011	0.015	32.147	0.000	0.000	0.000	0.000	0.000	0.000
233	A	233	THR	0	-0.004	-0.007	33.167	-0.004	-0.004	0.000	0.000	0.000	0.000
234	A	234	SER	0	-0.001	-0.018	35.556	0.000	0.000	0.000	0.000	0.000	0.000
235	A	235	SER	0	-0.063	-0.038	37.380	0.004	0.004	0.000	0.000	0.000	0.000
236	A	236	MET	0	0.012	0.007	35.518	0.001	0.001	0.000	0.000	0.000	0.000
237	A	237	GLU	-1	-0.838	-0.914	38.690	-0.038	-0.038	0.000	0.000	0.000	0.000
238	A	238	THR	0	-0.021	0.004	41.373	0.001	0.001	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.019	0.004	38.225	0.001	0.001	0.000	0.000	0.000	0.000
240	A	240	ILE	0	0.060	0.036	39.123	0.000	0.000	0.000	0.000	0.000	0.000
241	A	241	LEU	0	-0.032	0.006	43.391	0.000	0.000	0.000	0.000	0.000	0.000
242	A	242	GLU	-1	-0.798	-0.905	46.123	-0.019	-0.019	0.000	0.000	0.000	0.000
243	A	243	GLN	0	-0.054	-0.020	44.259	0.000	0.000	0.000	0.000	0.000	0.000
244	A	244	THR	0	0.027	0.001	46.629	0.000	0.000	0.000	0.000	0.000	0.000
245	A	245	LYS	1	0.864	0.917	49.015	0.030	0.030	0.000	0.000	0.000	0.000
246	A	246	MET	0	0.034	0.020	50.472	0.001	0.001	0.000	0.000	0.000	0.000
247	A	247	ASP	-1	-0.821	-0.887	48.925	-0.039	-0.039	0.000	0.000	0.000	0.000
248	A	248	MET	0	-0.065	-0.019	52.319	0.000	0.000	0.000	0.000	0.000	0.000
249	A	249	LEU	0	0.022	0.015	55.206	0.001	0.001	0.000	0.000	0.000	0.000
250	A	250	THR	0	-0.005	-0.013	54.047	0.001	0.001	0.000	0.000	0.000	0.000
251	A	251	ASN	0	-0.061	-0.051	53.836	0.000	0.000	0.000	0.000	0.000	0.000
252	A	252	HIS	0	-0.004	0.016	57.642	0.001	0.001	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.024	0.021	58.624	0.001	0.001	0.000	0.000	0.000	0.000
254	A	254	ASN	0	-0.030	-0.005	57.644	0.002	0.002	0.000	0.000	0.000	0.000
255	A	255	SER	0	-0.094	-0.061	61.491	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	256	PHE	0	-0.033	-0.015	63.829	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	THR	0	0.008	-0.023	66.651	0.000	0.000	0.000	0.000	0.000	0.000
258	A	258	ALA	0	0.059	0.008	69.328	0.000	0.000	0.000	0.000	0.000	0.000
259	A	259	ALA	0	0.002	0.005	72.113	0.001	0.001	0.000	0.000	0.000	0.000
260	A	260	ASP	-1	-0.824	-0.885	70.909	-0.021	-0.021	0.000	0.000	0.000	0.000
261	A	261	GLU	-1	-0.785	-0.870	71.558	-0.017	-0.017	0.000	0.000	0.000	0.000
262	A	262	ILE	0	0.027	0.014	74.344	0.001	0.001	0.000	0.000	0.000	0.000
263	A	263	SER	0	-0.053	-0.006	76.984	0.001	0.001	0.000	0.000	0.000	0.000
264	A	264	THR	0	-0.036	-0.042	75.062	0.000	0.000	0.000	0.000	0.000	0.000
265	A	265	PHE	0	0.062	0.049	77.912	0.000	0.000	0.000	0.000	0.000	0.000
266	A	266	SER	0	-0.017	-0.041	79.599	0.001	0.001	0.000	0.000	0.000	0.000
267	A	267	LYS	1	0.835	0.920	80.041	0.019	0.019	0.000	0.000	0.000	0.000
268	A	268	GLU	-1	-0.925	-0.958	78.532	-0.016	-0.016	0.000	0.000	0.000	0.000
269	A	269	ASN	0	-0.051	-0.024	81.268	0.001	0.001	0.000	0.000	0.000	0.000
270	A	270	GLY	0	0.002	0.010	85.040	0.001	0.001	0.000	0.000	0.000	0.000
271	A	271	THR	0	-0.018	-0.010	87.351	0.000	0.000	0.000	0.000	0.000	0.000
272	A	272	GLY	0	-0.011	-0.001	90.665	0.000	0.000	0.000	0.000	0.000	0.000
273	A	273	ARG	1	0.907	0.946	86.965	0.014	0.014	0.000	0.000	0.000	0.000
274	A	274	LEU	0	0.045	0.033	92.985	0.000	0.000	0.000	0.000	0.000	0.000
275	A	275	LYS	1	0.981	0.996	95.588	0.012	0.012	0.000	0.000	0.000	0.000

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