FMO DATABASE

FMODB ID: 89KKY

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	OptH
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	-2949929.910472
FMO2-HF: Nuclear repulsion	2836542.615338
FMO2-HF: Total energy	-113387.295134
FMO2-MP2: Total energy	-113714.780408

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.
-7.31	-3.816	0.452	-1.44	-2.506	0.008

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 : -0.001 / q_NPA : -0.025

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	0.030	0.029	3.012	-7.298	-3.804	0.452	-1.440	-2.506	0.008
4	A	4	SER	0	-0.002	-0.004	6.187	0.100	0.100	0.000	0.000	0.000	0.000
5	A	5	TYR	0	0.014	-0.022	8.904	-0.049	-0.049	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.889	-0.944	10.031	0.303	0.303	0.000	0.000	0.000	0.000
7	A	7	ALA	0	-0.013	0.013	5.486	0.043	0.043	0.000	0.000	0.000	0.000
8	A	8	CYS	0	-0.053	-0.028	4.906	0.074	0.074	0.000	0.000	0.000	0.000
9	A	9	PHE	0	-0.004	0.008	7.518	0.085	0.085	0.000	0.000	0.000	0.000
10	A	10	TRP	0	-0.038	-0.009	8.982	0.007	0.007	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.822	-0.919	12.021	0.301	0.301	0.000	0.000	0.000	0.000
12	A	12	PRO	0	-0.037	-0.022	14.685	-0.014	-0.014	0.000	0.000	0.000	0.000
13	A	13	ASN	0	-0.070	-0.047	17.661	-0.025	-0.025	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.891	-0.939	17.746	0.192	0.192	0.000	0.000	0.000	0.000
15	A	15	ASN	0	0.009	-0.005	16.788	-0.023	-0.023	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.036	0.010	14.506	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	17	VAL	0	-0.008	0.004	15.467	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	18	ASN	0	-0.007	-0.018	18.090	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	19	ILE	0	0.020	0.026	16.085	-0.009	-0.009	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.004	0.014	13.787	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.026	-0.015	17.871	-0.011	-0.011	0.000	0.000	0.000	0.000
22	A	22	GLY	0	0.003	0.000	21.313	-0.012	-0.012	0.000	0.000	0.000	0.000
23	A	23	HIS	0	-0.023	-0.007	18.566	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	24	ILE	0	0.070	0.030	18.716	-0.010	-0.010	0.000	0.000	0.000	0.000
25	A	25	SER	0	-0.041	-0.013	22.247	-0.014	-0.014	0.000	0.000	0.000	0.000
26	A	26	GLN	0	-0.015	-0.023	23.499	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.036	0.018	24.374	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	28	ILE	0	0.021	0.005	25.298	-0.010	-0.010	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.987	0.991	28.051	-0.099	-0.099	0.000	0.000	0.000	0.000
30	A	30	SER	0	-0.048	0.004	27.469	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	31	CYS	0	-0.015	-0.007	28.521	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.875	-0.944	30.965	0.058	0.058	0.000	0.000	0.000	0.000
33	A	33	SER	0	-0.061	-0.026	32.129	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	34	MET	0	0.012	0.006	29.906	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	35	ILE	0	-0.015	0.002	33.925	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	36	LEU	0	0.021	0.003	36.478	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	37	PHE	0	0.014	0.016	36.370	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	38	PHE	0	0.032	-0.003	33.619	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.898	0.972	39.257	-0.034	-0.034	0.000	0.000	0.000	0.000
40	A	40	GLN	0	0.037	0.030	42.189	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.883	0.950	39.711	-0.013	-0.013	0.000	0.000	0.000	0.000
42	A	42	SER	0	-0.065	-0.050	42.942	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.871	-0.958	44.634	0.023	0.023	0.000	0.000	0.000	0.000
44	A	44	LEU	0	0.018	0.022	44.956	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.820	-0.898	44.745	0.005	0.005	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.946	0.983	47.882	-0.016	-0.016	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.894	-0.951	50.648	0.013	0.013	0.000	0.000	0.000	0.000
48	A	48	TYR	0	-0.024	0.001	50.164	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	49	ALA	0	0.014	0.005	51.459	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.906	0.950	53.159	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.969	0.987	55.614	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	52	LEU	0	0.003	0.014	53.727	0.000	0.000	0.000	0.000	0.000	0.000
53	A	53	GLY	0	0.030	0.012	56.898	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	54	ALA	0	-0.021	-0.011	58.898	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	55	ILE	0	-0.025	-0.007	58.316	0.000	0.000	0.000	0.000	0.000	0.000
56	A	56	THR	0	-0.032	-0.025	58.959	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.029	0.013	61.999	0.000	0.000	0.000	0.000	0.000	0.000
58	A	58	LYS	1	0.733	0.841	64.692	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	LEU	0	0.035	0.024	62.809	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.912	-0.957	65.863	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.962	0.974	67.459	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.818	-0.882	69.170	0.000	0.000	0.000	0.000	0.000	0.000
63	A	63	ILE	0	0.013	0.013	66.437	0.000	0.000	0.000	0.000	0.000	0.000
64	A	64	GLY	0	-0.020	0.001	70.844	0.000	0.000	0.000	0.000	0.000	0.000
65	A	65	THR	0	-0.074	-0.048	73.481	0.000	0.000	0.000	0.000	0.000	0.000
66	A	66	ASN	0	-0.076	-0.040	72.868	0.000	0.000	0.000	0.000	0.000	0.000
67	A	67	MET	0	-0.027	-0.002	73.965	0.000	0.000	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.845	-0.901	72.599	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	69	TYR	0	-0.065	-0.061	74.718	0.000	0.000	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.019	0.011	73.408	0.000	0.000	0.000	0.000	0.000	0.000
71	A	71	LYS	1	1.004	0.989	68.586	0.012	0.012	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.007	0.005	68.346	0.000	0.000	0.000	0.000	0.000	0.000
73	A	73	ASN	0	0.057	0.024	68.980	0.001	0.001	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.997	-1.004	67.849	-0.010	-0.010	0.000	0.000	0.000	0.000
75	A	75	THR	0	-0.030	-0.007	64.323	0.000	0.000	0.000	0.000	0.000	0.000
76	A	76	PHE	0	-0.001	-0.007	64.023	0.000	0.000	0.000	0.000	0.000	0.000
77	A	77	ASN	0	0.046	0.012	64.752	0.001	0.001	0.000	0.000	0.000	0.000
78	A	78	VAL	0	-0.007	0.016	59.946	0.000	0.000	0.000	0.000	0.000	0.000
79	A	79	VAL	0	0.029	0.015	59.880	0.000	0.000	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.015	0.009	59.757	0.001	0.001	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.085	-0.056	60.045	0.000	0.000	0.000	0.000	0.000	0.000
82	A	82	VAL	0	0.005	-0.005	54.799	0.000	0.000	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.750	-0.853	55.268	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.939	0.975	55.774	0.004	0.004	0.000	0.000	0.000	0.000
85	A	85	ALA	0	-0.019	-0.002	53.847	0.001	0.001	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.771	0.847	50.744	0.004	0.004	0.000	0.000	0.000	0.000
87	A	87	ALA	0	-0.012	0.006	51.181	0.001	0.001	0.000	0.000	0.000	0.000
88	A	88	GLN	0	0.043	0.010	52.383	0.002	0.002	0.000	0.000	0.000	0.000
89	A	89	SER	0	-0.017	-0.007	47.793	0.001	0.001	0.000	0.000	0.000	0.000
90	A	90	HIS	1	0.832	0.883	47.195	0.000	0.000	0.000	0.000	0.000	0.000
91	A	91	SER	0	0.015	0.007	48.016	0.002	0.002	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.969	0.989	45.448	0.005	0.005	0.000	0.000	0.000	0.000
93	A	93	GLN	0	0.003	0.013	42.954	0.003	0.003	0.000	0.000	0.000	0.000
94	A	94	SER	0	-0.033	-0.024	44.027	0.002	0.002	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.960	-0.992	45.428	0.010	0.010	0.000	0.000	0.000	0.000
96	A	96	ILE	0	-0.012	-0.003	40.688	0.002	0.002	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.011	-0.014	39.552	0.003	0.003	0.000	0.000	0.000	0.000
98	A	98	PHE	0	0.044	0.013	41.246	0.003	0.003	0.000	0.000	0.000	0.000
99	A	99	ARG	1	0.933	0.955	42.791	-0.011	-0.011	0.000	0.000	0.000	0.000
100	A	100	GLN	0	0.056	0.034	39.790	0.001	0.001	0.000	0.000	0.000	0.000
101	A	101	ILE	0	0.004	0.032	36.544	0.002	0.002	0.000	0.000	0.000	0.000
102	A	102	TYR	0	-0.026	0.024	36.790	0.005	0.005	0.000	0.000	0.000	0.000
103	A	103	THR	0	-0.039	-0.022	38.301	0.004	0.004	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.879	-0.944	36.012	0.031	0.031	0.000	0.000	0.000	0.000
105	A	105	THR	0	-0.061	-0.064	32.631	0.005	0.005	0.000	0.000	0.000	0.000
106	A	106	LYS	1	0.953	0.977	33.895	-0.036	-0.036	0.000	0.000	0.000	0.000
107	A	107	ALA	0	-0.018	-0.011	35.669	0.004	0.004	0.000	0.000	0.000	0.000
108	A	108	PHE	0	0.002	0.004	27.209	0.003	0.003	0.000	0.000	0.000	0.000
109	A	109	ALA	0	0.039	0.015	30.876	0.006	0.006	0.000	0.000	0.000	0.000
110	A	110	ALA	0	-0.004	-0.006	31.623	0.005	0.005	0.000	0.000	0.000	0.000
111	A	111	ASN	0	0.004	-0.003	32.042	0.002	0.002	0.000	0.000	0.000	0.000
112	A	112	LEU	0	0.000	0.009	25.974	0.005	0.005	0.000	0.000	0.000	0.000
113	A	113	GLN	0	0.030	0.020	28.330	0.008	0.008	0.000	0.000	0.000	0.000
114	A	114	ALA	0	0.001	0.004	30.460	0.003	0.003	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.833	0.908	23.256	-0.109	-0.109	0.000	0.000	0.000	0.000
116	A	116	TYR	0	0.007	0.000	23.927	0.002	0.002	0.000	0.000	0.000	0.000
117	A	117	THR	0	-0.035	-0.016	26.926	0.004	0.004	0.000	0.000	0.000	0.000
118	A	118	THR	0	-0.024	-0.010	28.834	0.000	0.000	0.000	0.000	0.000	0.000
119	A	119	LEU	0	0.004	-0.003	22.166	0.002	0.002	0.000	0.000	0.000	0.000
120	A	120	SER	0	0.024	0.010	25.225	0.008	0.008	0.000	0.000	0.000	0.000
121	A	121	GLY	0	0.023	0.022	26.221	0.001	0.001	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.891	0.946	24.717	-0.125	-0.125	0.000	0.000	0.000	0.000
123	A	123	ILE	0	0.013	0.005	20.883	0.004	0.004	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.897	-0.953	24.489	0.135	0.135	0.000	0.000	0.000	0.000
125	A	125	ARG	1	0.921	0.952	27.082	-0.101	-0.101	0.000	0.000	0.000	0.000
126	A	126	LEU	0	-0.010	0.005	23.597	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.984	0.998	22.107	-0.156	-0.156	0.000	0.000	0.000	0.000
128	A	128	MET	0	-0.010	-0.003	24.980	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	129	ASP	-1	-0.830	-0.854	27.738	0.115	0.115	0.000	0.000	0.000	0.000
130	A	130	LYS	1	0.952	0.973	20.466	-0.194	-0.194	0.000	0.000	0.000	0.000
131	A	131	PHE	0	0.009	0.015	26.828	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	132	ASN	0	0.030	-0.009	28.791	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.886	0.931	29.749	-0.119	-0.119	0.000	0.000	0.000	0.000
134	A	134	LYS	1	0.949	0.993	25.459	-0.155	-0.155	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.928	0.967	30.182	-0.100	-0.100	0.000	0.000	0.000	0.000
136	A	136	GLY	0	-0.004	-0.008	33.250	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	137	CYS	0	-0.021	-0.002	32.218	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.894	-0.957	30.942	0.114	0.114	0.000	0.000	0.000	0.000
139	A	139	VAL	0	-0.067	-0.036	35.070	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	140	LEU	0	0.029	0.004	37.906	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	141	GLN	0	-0.019	0.002	35.849	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	142	LYS	1	0.922	0.973	36.411	-0.094	-0.094	0.000	0.000	0.000	0.000
143	A	143	LYS	1	1.001	1.010	40.934	-0.073	-0.073	0.000	0.000	0.000	0.000
144	A	144	LEU	0	-0.031	-0.006	39.892	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	145	GLN	0	0.013	0.013	41.315	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	146	ASP	-1	-0.883	-0.951	43.524	0.064	0.064	0.000	0.000	0.000	0.000
147	A	147	ALA	0	-0.051	-0.031	46.331	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	148	GLN	0	0.052	0.009	42.976	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	149	ILE	0	-0.039	0.004	45.926	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	150	ARG	1	0.977	1.004	49.189	-0.055	-0.055	0.000	0.000	0.000	0.000
151	A	151	PHE	0	-0.013	-0.006	50.792	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	152	ARG	1	0.883	0.909	45.694	-0.063	-0.063	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.892	-0.942	52.871	0.049	0.049	0.000	0.000	0.000	0.000
154	A	154	LEU	0	-0.039	-0.025	55.191	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	155	GLN	0	0.007	-0.006	53.830	0.000	0.000	0.000	0.000	0.000	0.000
156	A	156	LEU	0	-0.024	0.009	56.281	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	157	ASN	0	-0.044	-0.030	58.573	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	158	GLU	-1	-0.867	-0.923	61.001	0.037	0.037	0.000	0.000	0.000	0.000
159	A	159	ASN	0	0.004	-0.008	62.851	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	160	ASN	0	-0.023	0.010	63.334	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	161	MET	0	-0.064	0.000	63.946	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	162	ILE	0	0.040	0.025	68.025	0.000	0.000	0.000	0.000	0.000	0.000
163	A	163	GLY	0	0.026	0.008	71.857	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	164	ALA	0	0.085	0.031	71.332	0.001	0.001	0.000	0.000	0.000	0.000
165	A	165	LYS	1	0.876	0.924	69.793	-0.030	-0.030	0.000	0.000	0.000	0.000
166	A	166	ARG	1	0.891	0.910	67.223	-0.031	-0.031	0.000	0.000	0.000	0.000
167	A	167	VAL	0	0.067	0.034	66.764	0.001	0.001	0.000	0.000	0.000	0.000
168	A	168	GLU	-1	-0.807	-0.892	65.757	0.033	0.033	0.000	0.000	0.000	0.000
169	A	169	HIS	0	-0.002	-0.008	62.877	0.001	0.001	0.000	0.000	0.000	0.000
170	A	170	ASN	0	0.040	0.020	61.016	0.001	0.001	0.000	0.000	0.000	0.000
171	A	171	LYS	1	0.893	0.944	60.906	-0.034	-0.034	0.000	0.000	0.000	0.000
172	A	172	ARG	1	0.859	0.928	60.598	-0.034	-0.034	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.934	-0.964	58.159	0.044	0.044	0.000	0.000	0.000	0.000
174	A	174	LEU	0	-0.005	0.005	56.557	0.002	0.002	0.000	0.000	0.000	0.000
175	A	175	LEU	0	0.087	0.038	55.439	0.002	0.002	0.000	0.000	0.000	0.000
176	A	176	LYS	1	0.949	0.991	54.630	-0.044	-0.044	0.000	0.000	0.000	0.000
177	A	177	TRP	0	-0.013	-0.022	49.479	0.003	0.003	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.919	-0.941	50.939	0.050	0.050	0.000	0.000	0.000	0.000
179	A	179	SER	0	-0.021	-0.018	50.340	0.002	0.002	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.005	-0.006	49.052	0.002	0.002	0.000	0.000	0.000	0.000
181	A	181	SER	0	-0.025	-0.019	46.536	0.004	0.004	0.000	0.000	0.000	0.000
182	A	182	GLN	0	-0.028	-0.014	45.311	0.003	0.003	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.918	-0.958	44.964	0.059	0.059	0.000	0.000	0.000	0.000
184	A	184	TYR	0	-0.004	-0.013	43.115	0.003	0.003	0.000	0.000	0.000	0.000
185	A	185	LYS	1	0.898	0.965	38.569	-0.080	-0.080	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.044	0.025	39.798	0.004	0.004	0.000	0.000	0.000	0.000
187	A	187	GLN	0	0.002	-0.022	39.509	0.005	0.005	0.000	0.000	0.000	0.000
188	A	188	LEU	0	-0.038	-0.011	35.531	0.004	0.004	0.000	0.000	0.000	0.000
189	A	189	ASP	-1	-0.890	-0.954	35.484	0.098	0.098	0.000	0.000	0.000	0.000
190	A	190	VAL	0	-0.009	0.000	34.488	0.007	0.007	0.000	0.000	0.000	0.000
191	A	191	LEU	0	0.037	0.022	33.535	0.005	0.005	0.000	0.000	0.000	0.000
192	A	192	LYS	1	0.965	0.964	31.521	-0.106	-0.106	0.000	0.000	0.000	0.000
193	A	193	GLN	0	-0.034	-0.024	29.969	0.018	0.018	0.000	0.000	0.000	0.000
194	A	194	GLU	-1	-0.905	-0.947	29.635	0.103	0.103	0.000	0.000	0.000	0.000
195	A	195	TYR	0	-0.030	-0.009	25.276	0.007	0.007	0.000	0.000	0.000	0.000
196	A	196	LYS	1	0.956	0.970	25.340	-0.135	-0.135	0.000	0.000	0.000	0.000
197	A	197	ALA	0	-0.024	0.000	24.652	0.012	0.012	0.000	0.000	0.000	0.000
198	A	198	SER	0	-0.038	-0.055	25.229	0.009	0.009	0.000	0.000	0.000	0.000
199	A	199	GLN	0	-0.038	-0.029	21.770	0.005	0.005	0.000	0.000	0.000	0.000
200	A	200	LYS	1	0.961	0.988	20.794	-0.158	-0.158	0.000	0.000	0.000	0.000
201	A	201	PHE	0	0.006	-0.001	20.895	0.011	0.011	0.000	0.000	0.000	0.000
202	A	202	TRP	0	0.049	0.028	17.916	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	203	ILE	0	0.008	0.014	15.438	0.002	0.002	0.000	0.000	0.000	0.000
204	A	204	HIS	0	-0.025	-0.009	16.873	0.014	0.014	0.000	0.000	0.000	0.000
205	A	205	GLU	-1	-0.901	-0.959	18.874	0.148	0.148	0.000	0.000	0.000	0.000
206	A	206	TRP	0	-0.017	-0.018	13.745	-0.014	-0.014	0.000	0.000	0.000	0.000
207	A	207	ALA	0	0.048	0.022	14.274	0.003	0.003	0.000	0.000	0.000	0.000
208	A	208	GLN	0	-0.011	0.010	15.210	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	209	LEU	0	-0.017	-0.035	17.991	-0.010	-0.010	0.000	0.000	0.000	0.000
210	A	210	SER	0	0.000	0.000	14.135	-0.006	-0.006	0.000	0.000	0.000	0.000
211	A	211	CYS	0	0.045	0.021	14.323	0.000	0.000	0.000	0.000	0.000	0.000
212	A	212	GLU	-1	-0.905	-0.943	16.221	0.117	0.117	0.000	0.000	0.000	0.000
213	A	213	LEU	0	-0.030	-0.017	17.487	-0.009	-0.009	0.000	0.000	0.000	0.000
214	A	214	GLN	0	0.070	0.034	12.519	0.006	0.006	0.000	0.000	0.000	0.000
215	A	215	GLU	-1	-0.882	-0.937	16.652	0.111	0.111	0.000	0.000	0.000	0.000
216	A	216	MET	0	-0.056	-0.029	19.578	-0.014	-0.014	0.000	0.000	0.000	0.000
217	A	217	GLU	-1	-0.839	-0.932	18.305	0.147	0.147	0.000	0.000	0.000	0.000
218	A	218	ASN	0	-0.044	-0.013	17.370	-0.026	-0.026	0.000	0.000	0.000	0.000
219	A	219	ALA	0	0.035	0.009	20.046	-0.015	-0.015	0.000	0.000	0.000	0.000
220	A	220	ARG	1	0.849	0.928	22.865	-0.131	-0.131	0.000	0.000	0.000	0.000
221	A	221	ILE	0	-0.036	-0.021	19.985	-0.012	-0.012	0.000	0.000	0.000	0.000
222	A	222	SER	0	0.050	0.027	22.040	-0.017	-0.017	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.017	0.006	24.378	-0.014	-0.014	0.000	0.000	0.000	0.000
224	A	224	LEU	0	0.017	-0.009	26.565	-0.009	-0.009	0.000	0.000	0.000	0.000
225	A	225	GLN	0	0.004	0.010	21.840	0.003	0.003	0.000	0.000	0.000	0.000
226	A	226	SER	0	-0.066	-0.035	26.647	-0.011	-0.011	0.000	0.000	0.000	0.000
227	A	227	LYS	1	0.884	0.940	29.205	-0.034	-0.034	0.000	0.000	0.000	0.000
228	A	228	LEU	0	0.032	0.010	28.342	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	229	GLN	0	0.050	0.072	29.892	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	230	GLN	0	0.084	0.033	31.735	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	231	PHE	0	-0.010	0.001	34.188	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	232	ALA	0	0.000	-0.013	33.112	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	233	THR	0	-0.067	-0.059	34.237	-0.005	-0.005	0.000	0.000	0.000	0.000
234	A	234	SER	0	0.002	-0.003	36.712	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	235	SER	0	-0.045	-0.035	38.528	0.000	0.000	0.000	0.000	0.000	0.000
236	A	236	MET	0	-0.007	0.004	36.728	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	237	GLU	-1	-0.933	-0.968	39.681	-0.011	-0.011	0.000	0.000	0.000	0.000
238	A	238	THR	0	-0.070	-0.022	42.364	0.000	0.000	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.026	0.006	39.687	0.000	0.000	0.000	0.000	0.000	0.000
240	A	240	ILE	0	0.057	0.036	40.093	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	241	LEU	0	-0.039	-0.011	44.279	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	242	GLU	-1	-0.837	-0.955	46.860	-0.005	-0.005	0.000	0.000	0.000	0.000
243	A	243	GLN	0	0.011	0.023	44.915	0.000	0.000	0.000	0.000	0.000	0.000
244	A	244	THR	0	0.016	0.011	47.972	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	245	LYS	1	0.882	0.936	50.289	0.012	0.012	0.000	0.000	0.000	0.000
246	A	246	MET	0	0.019	0.011	51.558	0.000	0.000	0.000	0.000	0.000	0.000
247	A	247	ASP	-1	-0.864	-0.922	50.227	-0.022	-0.022	0.000	0.000	0.000	0.000
248	A	248	MET	0	-0.109	-0.059	53.483	0.000	0.000	0.000	0.000	0.000	0.000
249	A	249	LEU	0	0.015	0.009	56.426	0.000	0.000	0.000	0.000	0.000	0.000
250	A	250	THR	0	0.028	0.009	55.191	0.000	0.000	0.000	0.000	0.000	0.000
251	A	251	ASN	0	-0.038	-0.035	54.971	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	252	HIS	0	-0.012	-0.003	58.727	0.000	0.000	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.013	0.020	59.680	0.001	0.001	0.000	0.000	0.000	0.000
254	A	254	ASN	0	-0.008	0.004	59.547	0.001	0.001	0.000	0.000	0.000	0.000
255	A	255	SER	0	-0.130	-0.061	62.794	0.000	0.000	0.000	0.000	0.000	0.000
256	A	256	PHE	0	-0.025	-0.006	64.901	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	THR	0	0.026	0.015	67.526	0.000	0.000	0.000	0.000	0.000	0.000
258	A	258	ALA	0	0.047	0.002	70.141	0.000	0.000	0.000	0.000	0.000	0.000
259	A	259	ALA	0	-0.012	-0.009	72.795	0.000	0.000	0.000	0.000	0.000	0.000
260	A	260	ASP	-1	-0.846	-0.926	71.474	-0.013	-0.013	0.000	0.000	0.000	0.000
261	A	261	GLU	-1	-0.823	-0.916	72.795	-0.010	-0.010	0.000	0.000	0.000	0.000
262	A	262	ILE	0	0.010	0.008	75.528	0.000	0.000	0.000	0.000	0.000	0.000
263	A	263	SER	0	-0.068	-0.024	77.970	0.000	0.000	0.000	0.000	0.000	0.000
264	A	264	THR	0	-0.004	-0.021	76.309	0.000	0.000	0.000	0.000	0.000	0.000
265	A	265	PHE	0	0.061	0.052	79.234	0.000	0.000	0.000	0.000	0.000	0.000
266	A	266	SER	0	-0.044	-0.039	80.839	0.000	0.000	0.000	0.000	0.000	0.000
267	A	267	LYS	1	0.857	0.919	80.644	0.011	0.011	0.000	0.000	0.000	0.000
268	A	268	GLU	-1	-0.955	-0.969	79.466	-0.008	-0.008	0.000	0.000	0.000	0.000
269	A	269	ASN	0	0.003	0.011	82.591	0.000	0.000	0.000	0.000	0.000	0.000
270	A	270	GLY	0	-0.012	0.014	86.315	0.000	0.000	0.000	0.000	0.000	0.000
271	A	271	THR	0	0.009	-0.002	88.487	0.000	0.000	0.000	0.000	0.000	0.000
272	A	272	GLY	0	-0.024	-0.005	91.712	0.000	0.000	0.000	0.000	0.000	0.000
273	A	273	ARG	1	0.912	0.950	88.094	0.009	0.009	0.000	0.000	0.000	0.000
274	A	274	LEU	0	0.064	0.030	93.787	0.000	0.000	0.000	0.000	0.000	0.000
275	A	275	LYS	1	0.964	0.990	96.452	0.007	0.007	0.000	0.000	0.000	0.000

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