FMO DATABASE

FMODB ID: MVKNZ

Calculation Name: 4KMS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4KMS

Chain ID: A

ChEMBL ID:

UniProt ID: Q4UN54

Base Structure: X-ray

Registration Date: 2023-09-20

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	242
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2959125.10096
FMO2-HF: Nuclear repulsion	2864968.179944
FMO2-HF: Total energy	-94156.921016
FMO2-MP2: Total energy	-94426.741178

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:-2:HIS)

Summations of interaction energy for fragment #1(A:-2: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.
-9.901	-5.13	2.511	-2.459	-4.822	-0.011

Interaction energy analysis for fragmet #1(A:-2:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.021 / q_NPA : -0.027

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	0	HIS	0	0.064	0.051	3.033	-3.162	-0.439	1.717	-1.711	-2.729	-0.006
4	A	1	MET	0	-0.015	-0.013	2.634	-5.196	-3.659	0.777	-0.618	-1.696	-0.005
5	A	2	SER	0	0.035	0.042	5.387	0.297	0.382	-0.001	-0.001	-0.082	0.000
6	A	3	GLU	-1	-0.858	-0.917	8.911	-1.414	-1.414	0.000	0.000	0.000	0.000
7	A	4	ILE	0	0.017	0.013	10.344	0.167	0.167	0.000	0.000	0.000	0.000
8	A	5	ALA	0	0.013	-0.004	13.459	-0.037	-0.037	0.000	0.000	0.000	0.000
9	A	6	ILE	0	0.009	0.017	17.145	0.080	0.080	0.000	0.000	0.000	0.000
10	A	7	VAL	0	-0.006	-0.001	19.900	-0.030	-0.030	0.000	0.000	0.000	0.000
11	A	8	THR	0	0.027	0.009	22.901	0.035	0.035	0.000	0.000	0.000	0.000
12	A	9	GLY	0	0.034	0.020	25.920	-0.009	-0.009	0.000	0.000	0.000	0.000
13	A	10	GLY	0	-0.001	-0.014	24.742	-0.009	-0.009	0.000	0.000	0.000	0.000
14	A	11	THR	0	0.028	0.010	25.421	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	12	ARG	1	0.839	0.909	27.310	0.027	0.027	0.000	0.000	0.000	0.000
16	A	13	GLY	0	-0.003	-0.002	30.190	-0.011	-0.011	0.000	0.000	0.000	0.000
17	A	14	ILE	0	0.055	0.010	29.718	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	15	GLY	0	0.010	0.021	27.282	-0.015	-0.015	0.000	0.000	0.000	0.000
19	A	16	LYS	1	0.943	0.984	25.700	-0.046	-0.046	0.000	0.000	0.000	0.000
20	A	17	ALA	0	0.009	0.000	25.463	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	18	THR	0	-0.007	-0.020	23.518	-0.020	-0.020	0.000	0.000	0.000	0.000
22	A	19	ALA	0	0.028	0.015	21.548	-0.027	-0.027	0.000	0.000	0.000	0.000
23	A	20	LEU	0	-0.052	-0.030	20.652	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	21	GLU	-1	-0.926	-0.961	21.430	-0.202	-0.202	0.000	0.000	0.000	0.000
25	A	22	LEU	0	-0.016	-0.025	18.614	-0.034	-0.034	0.000	0.000	0.000	0.000
26	A	23	LYS	1	0.929	0.961	16.438	-0.132	-0.132	0.000	0.000	0.000	0.000
27	A	24	ASN	0	-0.076	-0.035	16.726	-0.018	-0.018	0.000	0.000	0.000	0.000
28	A	25	LYS	1	0.890	0.955	18.044	0.298	0.298	0.000	0.000	0.000	0.000
29	A	26	GLY	0	0.011	0.016	14.081	-0.080	-0.080	0.000	0.000	0.000	0.000
30	A	27	LEU	0	-0.037	-0.007	12.456	-0.116	-0.116	0.000	0.000	0.000	0.000
31	A	28	THR	0	-0.014	-0.042	9.919	0.121	0.121	0.000	0.000	0.000	0.000
32	A	29	VAL	0	-0.051	-0.021	13.087	-0.032	-0.032	0.000	0.000	0.000	0.000
33	A	30	VAL	0	0.003	0.004	15.990	0.090	0.090	0.000	0.000	0.000	0.000
34	A	31	ALA	0	-0.020	-0.013	18.338	-0.050	-0.050	0.000	0.000	0.000	0.000
35	A	32	ASN	0	0.034	0.006	21.978	0.022	0.022	0.000	0.000	0.000	0.000
36	A	33	PHE	0	-0.053	-0.031	23.952	-0.020	-0.020	0.000	0.000	0.000	0.000
37	A	34	PHE	0	0.009	0.013	26.897	0.009	0.009	0.000	0.000	0.000	0.000
38	A	35	SER	0	0.055	0.004	29.709	0.007	0.007	0.000	0.000	0.000	0.000
39	A	36	ASN	0	0.005	0.002	31.491	0.020	0.020	0.000	0.000	0.000	0.000
40	A	37	TYR	0	0.116	0.034	25.847	0.005	0.005	0.000	0.000	0.000	0.000
41	A	38	ASP	-1	-0.892	-0.921	28.773	0.154	0.154	0.000	0.000	0.000	0.000
42	A	39	ALA	0	-0.038	-0.026	30.053	0.005	0.005	0.000	0.000	0.000	0.000
43	A	40	ALA	0	0.002	0.005	25.441	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	41	LYS	1	0.902	0.946	25.312	-0.204	-0.204	0.000	0.000	0.000	0.000
45	A	42	GLU	-1	-0.878	-0.946	26.043	0.105	0.105	0.000	0.000	0.000	0.000
46	A	43	MET	0	-0.070	-0.026	22.871	-0.013	-0.013	0.000	0.000	0.000	0.000
47	A	44	GLU	-1	-0.856	-0.912	21.209	0.337	0.337	0.000	0.000	0.000	0.000
48	A	45	GLU	-1	-0.873	-0.937	21.860	0.257	0.257	0.000	0.000	0.000	0.000
49	A	46	LYS	1	0.818	0.917	24.125	-0.098	-0.098	0.000	0.000	0.000	0.000
50	A	47	TYR	0	-0.004	-0.013	21.932	-0.019	-0.019	0.000	0.000	0.000	0.000
51	A	48	GLY	0	0.017	0.038	18.638	-0.019	-0.019	0.000	0.000	0.000	0.000
52	A	49	ILE	0	-0.051	-0.022	17.318	0.005	0.005	0.000	0.000	0.000	0.000
53	A	50	LYS	1	0.864	0.919	14.285	-0.623	-0.623	0.000	0.000	0.000	0.000
54	A	51	THR	0	-0.064	-0.046	18.389	-0.083	-0.083	0.000	0.000	0.000	0.000
55	A	52	LYS	1	0.830	0.885	16.987	-0.201	-0.201	0.000	0.000	0.000	0.000
56	A	53	CYS	0	-0.088	-0.015	21.444	-0.041	-0.041	0.000	0.000	0.000	0.000
57	A	54	TRP	0	0.073	0.004	20.701	0.016	0.016	0.000	0.000	0.000	0.000
58	A	55	ASN	0	0.049	0.023	25.602	-0.022	-0.022	0.000	0.000	0.000	0.000
59	A	56	VAL	0	0.007	-0.008	25.985	-0.008	-0.008	0.000	0.000	0.000	0.000
60	A	57	ALA	0	-0.035	-0.032	28.145	-0.016	-0.016	0.000	0.000	0.000	0.000
61	A	58	ASP	-1	-0.879	-0.927	28.816	0.013	0.013	0.000	0.000	0.000	0.000
62	A	59	PHE	0	-0.015	-0.013	27.110	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	60	GLU	-1	-0.852	-0.943	25.775	-0.030	-0.030	0.000	0.000	0.000	0.000
64	A	61	GLU	-1	-0.886	-0.947	24.226	0.070	0.070	0.000	0.000	0.000	0.000
65	A	62	CYS	0	-0.094	-0.025	23.047	0.007	0.007	0.000	0.000	0.000	0.000
66	A	63	ARG	1	0.922	0.956	21.413	0.106	0.106	0.000	0.000	0.000	0.000
67	A	64	GLN	0	-0.024	-0.018	18.725	-0.038	-0.038	0.000	0.000	0.000	0.000
68	A	65	ALA	0	0.006	-0.002	18.468	0.031	0.031	0.000	0.000	0.000	0.000
69	A	66	VAL	0	0.002	-0.009	16.757	0.031	0.031	0.000	0.000	0.000	0.000
70	A	67	LYS	1	0.927	0.985	15.207	-0.129	-0.129	0.000	0.000	0.000	0.000
71	A	68	GLU	-1	-0.799	-0.868	13.662	0.249	0.249	0.000	0.000	0.000	0.000
72	A	69	ILE	0	-0.048	-0.023	13.029	0.107	0.107	0.000	0.000	0.000	0.000
73	A	70	GLU	-1	-0.910	-0.966	11.085	-0.226	-0.226	0.000	0.000	0.000	0.000
74	A	71	GLU	-1	-0.913	-0.957	9.159	0.196	0.196	0.000	0.000	0.000	0.000
75	A	72	GLU	-1	-0.835	-0.883	8.255	1.064	1.064	0.000	0.000	0.000	0.000
76	A	73	PHE	0	-0.026	-0.018	7.406	0.651	0.651	0.000	0.000	0.000	0.000
77	A	74	LYS	1	0.777	0.879	3.134	-2.690	-2.264	0.018	-0.129	-0.315	0.000
78	A	75	LYS	1	0.886	0.940	6.341	1.947	1.947	0.000	0.000	0.000	0.000
79	A	76	PRO	0	0.023	0.015	9.150	0.247	0.247	0.000	0.000	0.000	0.000
80	A	77	VAL	0	-0.010	0.005	12.937	-0.069	-0.069	0.000	0.000	0.000	0.000
81	A	78	SER	0	-0.011	-0.023	13.376	0.013	0.013	0.000	0.000	0.000	0.000
82	A	79	ILE	0	-0.006	-0.002	16.126	0.039	0.039	0.000	0.000	0.000	0.000
83	A	80	LEU	0	-0.021	0.003	18.904	0.043	0.043	0.000	0.000	0.000	0.000
84	A	81	VAL	0	0.006	0.005	21.932	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	82	ASN	0	-0.032	-0.025	24.607	0.040	0.040	0.000	0.000	0.000	0.000
86	A	83	ASN	0	-0.031	-0.030	27.666	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	84	ALA	0	0.012	0.013	29.807	0.017	0.017	0.000	0.000	0.000	0.000
88	A	85	GLY	0	0.004	-0.011	32.305	-0.010	-0.010	0.000	0.000	0.000	0.000
89	A	86	ILE	0	-0.040	-0.003	35.938	0.008	0.008	0.000	0.000	0.000	0.000
90	A	87	THR	0	-0.008	-0.016	38.970	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	88	LYS	1	0.888	0.931	42.003	0.005	0.005	0.000	0.000	0.000	0.000
92	A	89	ASP	-1	-0.792	-0.865	45.358	-0.026	-0.026	0.000	0.000	0.000	0.000
93	A	90	LYS	1	0.929	0.955	48.359	0.010	0.010	0.000	0.000	0.000	0.000
94	A	91	MET	0	0.003	0.005	51.471	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	92	LEU	0	0.079	0.030	51.524	0.002	0.002	0.000	0.000	0.000	0.000
96	A	93	HIS	0	0.023	0.015	53.686	0.000	0.000	0.000	0.000	0.000	0.000
97	A	94	ARG	1	0.873	0.927	55.122	0.013	0.013	0.000	0.000	0.000	0.000
98	A	95	MET	0	-0.064	-0.002	48.505	0.001	0.001	0.000	0.000	0.000	0.000
99	A	96	SER	0	-0.018	-0.004	48.834	0.000	0.000	0.000	0.000	0.000	0.000
100	A	97	HIS	0	0.039	0.000	44.975	0.001	0.001	0.000	0.000	0.000	0.000
101	A	98	GLN	0	0.027	0.008	42.432	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	99	ASP	-1	-0.797	-0.901	44.015	-0.009	-0.009	0.000	0.000	0.000	0.000
103	A	100	TRP	0	0.008	-0.001	44.378	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	101	ASN	0	0.009	-0.021	41.692	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	102	ASP	-1	-0.761	-0.855	39.688	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	103	VAL	0	-0.019	-0.003	38.752	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	104	ILE	0	-0.039	-0.015	38.713	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	105	ASN	0	0.010	0.006	34.891	-0.013	-0.013	0.000	0.000	0.000	0.000
109	A	106	VAL	0	0.015	0.007	34.012	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	107	ASN	0	0.000	0.017	33.790	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	108	LEU	0	-0.013	0.000	34.661	-0.009	-0.009	0.000	0.000	0.000	0.000
112	A	109	ASN	0	-0.019	-0.018	33.425	-0.016	-0.016	0.000	0.000	0.000	0.000
113	A	110	SER	0	0.012	0.005	30.016	-0.011	-0.011	0.000	0.000	0.000	0.000
114	A	111	CYS	0	-0.010	0.011	28.764	-0.011	-0.011	0.000	0.000	0.000	0.000
115	A	112	PHE	0	0.032	0.023	28.547	-0.021	-0.021	0.000	0.000	0.000	0.000
116	A	113	ASN	0	0.002	-0.016	27.524	-0.019	-0.019	0.000	0.000	0.000	0.000
117	A	114	MET	0	0.021	0.020	21.557	0.005	0.005	0.000	0.000	0.000	0.000
118	A	115	SER	0	0.001	-0.006	23.497	-0.029	-0.029	0.000	0.000	0.000	0.000
119	A	116	SER	0	-0.055	-0.036	24.142	-0.024	-0.024	0.000	0.000	0.000	0.000
120	A	117	SER	0	-0.079	-0.046	21.469	-0.011	-0.011	0.000	0.000	0.000	0.000
121	A	118	VAL	0	0.062	0.039	18.772	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	119	MET	0	-0.001	0.012	19.651	-0.066	-0.066	0.000	0.000	0.000	0.000
123	A	120	GLU	-1	-0.952	-0.969	19.582	-0.312	-0.312	0.000	0.000	0.000	0.000
124	A	121	GLN	0	0.068	0.017	13.300	-0.063	-0.063	0.000	0.000	0.000	0.000
125	A	122	MET	0	-0.014	0.017	17.105	-0.068	-0.068	0.000	0.000	0.000	0.000
126	A	123	ARG	1	0.905	0.940	18.933	0.285	0.285	0.000	0.000	0.000	0.000
127	A	124	ASN	0	-0.067	-0.031	17.015	0.002	0.002	0.000	0.000	0.000	0.000
128	A	125	GLN	0	-0.075	-0.041	13.421	-0.143	-0.143	0.000	0.000	0.000	0.000
129	A	126	ASP	-1	-0.892	-0.940	15.971	-0.653	-0.653	0.000	0.000	0.000	0.000
130	A	127	TYR	0	0.015	0.005	15.573	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	128	GLY	0	0.048	0.021	17.704	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	129	ARG	1	0.731	0.891	19.523	0.552	0.552	0.000	0.000	0.000	0.000
133	A	130	ILE	0	0.011	0.003	21.727	0.014	0.014	0.000	0.000	0.000	0.000
134	A	131	VAL	0	0.001	0.000	24.400	0.009	0.009	0.000	0.000	0.000	0.000
135	A	132	ASN	0	-0.006	-0.013	26.926	0.017	0.017	0.000	0.000	0.000	0.000
136	A	133	ILE	0	0.011	0.004	28.026	0.000	0.000	0.000	0.000	0.000	0.000
137	A	134	SER	0	0.000	0.002	31.578	0.012	0.012	0.000	0.000	0.000	0.000
138	A	135	SER	0	0.035	0.000	35.212	-0.007	-0.007	0.000	0.000	0.000	0.000
139	A	136	ILE	0	-0.040	0.036	37.300	0.002	0.002	0.000	0.000	0.000	0.000
140	A	137	ASN	0	-0.045	-0.034	40.583	0.005	0.005	0.000	0.000	0.000	0.000
141	A	138	ALA	0	0.032	0.009	42.605	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	139	GLN	0	0.007	0.014	44.213	0.004	0.004	0.000	0.000	0.000	0.000
143	A	140	ALA	0	0.033	-0.025	47.607	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	141	GLY	0	0.016	0.004	49.993	0.001	0.001	0.000	0.000	0.000	0.000
145	A	142	GLN	0	-0.046	-0.052	50.239	0.001	0.001	0.000	0.000	0.000	0.000
146	A	143	VAL	0	-0.052	0.046	51.168	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	144	GLY	0	-0.003	0.001	51.727	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	145	GLN	0	0.066	0.017	45.010	0.004	0.004	0.000	0.000	0.000	0.000
149	A	146	THR	0	0.003	-0.007	46.999	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	147	ASN	0	0.016	0.001	44.118	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	148	TYR	0	-0.045	-0.071	39.095	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	149	SER	0	-0.027	-0.028	42.240	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	150	ALA	0	0.022	0.019	43.532	-0.006	-0.006	0.000	0.000	0.000	0.000
154	A	151	ALA	0	0.012	0.015	38.789	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	152	LYS	1	0.961	0.988	38.626	0.080	0.080	0.000	0.000	0.000	0.000
156	A	153	ALA	0	-0.019	-0.017	38.967	-0.009	-0.009	0.000	0.000	0.000	0.000
157	A	154	GLY	0	0.016	0.011	39.286	-0.008	-0.008	0.000	0.000	0.000	0.000
158	A	155	ILE	0	0.035	0.022	33.665	-0.009	-0.009	0.000	0.000	0.000	0.000
159	A	156	ILE	0	-0.022	0.007	34.887	-0.013	-0.013	0.000	0.000	0.000	0.000
160	A	157	GLY	0	-0.043	-0.027	36.363	-0.010	-0.010	0.000	0.000	0.000	0.000
161	A	158	PHE	0	0.000	-0.002	29.619	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	159	THR	0	0.022	0.000	31.230	-0.013	-0.013	0.000	0.000	0.000	0.000
163	A	160	LYS	1	0.945	0.981	32.185	0.122	0.122	0.000	0.000	0.000	0.000
164	A	161	ALA	0	-0.047	-0.025	34.112	-0.008	-0.008	0.000	0.000	0.000	0.000
165	A	162	LEU	0	0.059	0.031	27.405	-0.007	-0.007	0.000	0.000	0.000	0.000
166	A	163	ALA	0	0.018	0.030	29.416	-0.020	-0.020	0.000	0.000	0.000	0.000
167	A	164	ARG	1	0.896	0.936	30.117	0.153	0.153	0.000	0.000	0.000	0.000
168	A	165	GLU	-1	-0.965	-0.969	29.615	-0.220	-0.220	0.000	0.000	0.000	0.000
169	A	166	THR	0	-0.049	-0.055	25.666	-0.015	-0.015	0.000	0.000	0.000	0.000
170	A	167	ALA	0	0.028	0.022	26.311	-0.028	-0.028	0.000	0.000	0.000	0.000
171	A	168	SER	0	-0.096	-0.034	27.437	-0.018	-0.018	0.000	0.000	0.000	0.000
172	A	169	LYS	1	0.899	0.963	22.138	0.463	0.463	0.000	0.000	0.000	0.000
173	A	170	ASN	0	0.070	0.047	19.214	0.081	0.081	0.000	0.000	0.000	0.000
174	A	171	ILE	0	-0.025	-0.026	20.721	-0.039	-0.039	0.000	0.000	0.000	0.000
175	A	172	THR	0	-0.041	-0.001	22.925	0.028	0.028	0.000	0.000	0.000	0.000
176	A	173	VAL	0	0.022	0.007	24.944	0.000	0.000	0.000	0.000	0.000	0.000
177	A	174	ASN	0	0.009	0.000	27.351	0.028	0.028	0.000	0.000	0.000	0.000
178	A	175	CYS	0	-0.069	-0.023	29.668	0.011	0.011	0.000	0.000	0.000	0.000
179	A	176	ILE	0	0.025	0.022	29.141	0.001	0.001	0.000	0.000	0.000	0.000
180	A	177	ALA	0	-0.015	-0.018	32.943	0.009	0.009	0.000	0.000	0.000	0.000
181	A	178	PRO	0	-0.007	0.001	33.865	0.002	0.002	0.000	0.000	0.000	0.000
182	A	179	GLY	0	0.000	-0.013	36.659	0.005	0.005	0.000	0.000	0.000	0.000
183	A	180	TYR	0	0.052	0.011	39.314	0.001	0.001	0.000	0.000	0.000	0.000
184	A	181	ILE	0	-0.013	0.010	34.911	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	182	ALA	0	0.032	0.001	37.993	0.005	0.005	0.000	0.000	0.000	0.000
186	A	183	THR	0	0.000	-0.012	33.816	0.003	0.003	0.000	0.000	0.000	0.000
187	A	184	GLU	-1	-0.814	-0.899	33.854	-0.023	-0.023	0.000	0.000	0.000	0.000
188	A	185	MET	0	-0.043	-0.011	38.007	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	186	VAL	0	-0.043	-0.018	37.736	0.004	0.004	0.000	0.000	0.000	0.000
190	A	187	GLY	0	0.034	0.016	40.726	0.005	0.005	0.000	0.000	0.000	0.000
191	A	188	ALA	0	-0.031	-0.010	43.784	0.002	0.002	0.000	0.000	0.000	0.000
192	A	189	VAL	0	-0.021	-0.008	45.981	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	190	PRO	0	0.023	0.018	47.827	0.002	0.002	0.000	0.000	0.000	0.000
194	A	191	GLU	-1	-0.859	-0.933	49.787	-0.006	-0.006	0.000	0.000	0.000	0.000
195	A	192	ASP	-1	-0.917	-0.963	51.491	-0.016	-0.016	0.000	0.000	0.000	0.000
196	A	193	VAL	0	-0.021	-0.014	50.012	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	194	LEU	0	0.036	0.014	45.211	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	195	ALA	0	0.024	0.013	49.157	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	196	LYS	1	0.919	0.972	51.522	0.019	0.019	0.000	0.000	0.000	0.000
200	A	197	ILE	0	0.022	0.006	46.202	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	198	ILE	0	0.026	0.037	46.260	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	199	ASN	0	-0.030	-0.007	48.483	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	200	SER	0	-0.101	-0.073	49.388	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	201	ILE	0	0.034	0.034	44.211	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	202	PRO	0	-0.023	0.002	46.941	0.002	0.002	0.000	0.000	0.000	0.000
206	A	203	LYS	1	0.919	0.939	43.248	0.076	0.076	0.000	0.000	0.000	0.000
207	A	204	LYS	1	0.812	0.928	46.462	0.043	0.043	0.000	0.000	0.000	0.000
208	A	205	ARG	1	0.795	0.879	38.883	0.071	0.071	0.000	0.000	0.000	0.000
209	A	206	LEU	0	0.029	0.021	41.149	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	207	GLY	0	-0.002	-0.002	38.385	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	208	GLN	0	0.027	0.001	34.914	0.011	0.011	0.000	0.000	0.000	0.000
212	A	209	PRO	0	0.036	0.010	31.355	-0.011	-0.011	0.000	0.000	0.000	0.000
213	A	210	GLU	-1	-0.813	-0.915	29.475	-0.063	-0.063	0.000	0.000	0.000	0.000
214	A	211	GLU	-1	-0.849	-0.907	30.253	-0.098	-0.098	0.000	0.000	0.000	0.000
215	A	212	ILE	0	-0.024	-0.012	30.121	-0.011	-0.011	0.000	0.000	0.000	0.000
216	A	213	ALA	0	0.032	0.025	26.277	-0.017	-0.017	0.000	0.000	0.000	0.000
217	A	214	ARG	1	0.985	0.991	26.369	0.132	0.132	0.000	0.000	0.000	0.000
218	A	215	ALA	0	-0.033	-0.016	27.401	-0.022	-0.022	0.000	0.000	0.000	0.000
219	A	216	VAL	0	0.012	-0.001	23.778	-0.016	-0.016	0.000	0.000	0.000	0.000
220	A	217	ALA	0	0.021	0.007	22.908	-0.029	-0.029	0.000	0.000	0.000	0.000
221	A	218	PHE	0	-0.073	-0.028	23.348	-0.033	-0.033	0.000	0.000	0.000	0.000
222	A	219	LEU	0	-0.013	-0.019	25.455	-0.017	-0.017	0.000	0.000	0.000	0.000
223	A	220	VAL	0	-0.044	-0.031	20.378	-0.016	-0.016	0.000	0.000	0.000	0.000
224	A	221	ASP	-1	-0.856	-0.908	20.149	-0.561	-0.561	0.000	0.000	0.000	0.000
225	A	222	GLU	-1	-0.872	-0.931	16.679	-0.876	-0.876	0.000	0.000	0.000	0.000
226	A	223	ASN	0	-0.057	-0.039	19.449	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	224	ALA	0	-0.050	-0.016	22.691	0.043	0.043	0.000	0.000	0.000	0.000
228	A	225	GLY	0	0.015	-0.009	24.015	0.022	0.022	0.000	0.000	0.000	0.000
229	A	226	PHE	0	-0.031	-0.012	24.595	0.014	0.014	0.000	0.000	0.000	0.000
230	A	227	ILE	0	-0.034	0.000	27.778	0.029	0.029	0.000	0.000	0.000	0.000
231	A	228	THR	0	0.042	0.003	28.078	-0.013	-0.013	0.000	0.000	0.000	0.000
232	A	229	GLY	0	0.006	0.000	29.955	0.012	0.012	0.000	0.000	0.000	0.000
233	A	230	GLU	-1	-0.934	-0.951	32.132	-0.163	-0.163	0.000	0.000	0.000	0.000
234	A	231	THR	0	-0.020	-0.034	33.137	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	232	ILE	0	0.021	0.019	31.822	0.008	0.008	0.000	0.000	0.000	0.000
236	A	233	SER	0	-0.028	-0.020	35.298	0.007	0.007	0.000	0.000	0.000	0.000
237	A	234	ILE	0	0.008	0.013	33.304	0.000	0.000	0.000	0.000	0.000	0.000
238	A	235	ASN	0	0.056	0.010	37.601	0.005	0.005	0.000	0.000	0.000	0.000
239	A	236	GLY	0	0.012	0.002	40.880	0.005	0.005	0.000	0.000	0.000	0.000
240	A	237	GLY	0	0.019	-0.004	42.898	0.003	0.003	0.000	0.000	0.000	0.000
241	A	238	HIS	0	0.022	0.023	44.547	0.001	0.001	0.000	0.000	0.000	0.000
242	A	239	ASN	0	-0.027	-0.014	45.156	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-2:HIS)