FMO DATABASE

FMODB ID: LNRK9

Calculation Name: 5K9X-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5K9X

Chain ID: A

ChEMBL ID:

UniProt ID: Q5ZVY3

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	265
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3609520.520205
FMO2-HF: Nuclear repulsion	3505394.696203
FMO2-HF: Total energy	-104125.824003
FMO2-MP2: Total energy	-104424.341376

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:ALA)

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

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.
-1.594	-0.426	-0.016	-0.53	-0.622	0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.025 / q_NPA : -0.024

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	0.048	0.030	3.880	0.877	2.045	-0.016	-0.530	-0.622	0.001
4	A	3	ARG	1	0.828	0.890	6.587	-0.205	-0.205	0.000	0.000	0.000	0.000
5	A	4	ILE	0	0.009	0.019	9.701	0.007	0.007	0.000	0.000	0.000	0.000
6	A	5	ASP	-1	-0.790	-0.880	8.094	-0.758	-0.758	0.000	0.000	0.000	0.000
7	A	6	LYS	1	1.004	1.000	6.739	-1.696	-1.696	0.000	0.000	0.000	0.000
8	A	7	THR	0	-0.013	-0.019	10.718	0.039	0.039	0.000	0.000	0.000	0.000
9	A	8	LEU	0	-0.011	0.001	13.606	-0.015	-0.015	0.000	0.000	0.000	0.000
10	A	9	GLU	-1	-0.982	-0.992	9.979	0.106	0.106	0.000	0.000	0.000	0.000
11	A	10	LYS	1	0.829	0.913	13.889	-0.418	-0.418	0.000	0.000	0.000	0.000
12	A	11	LEU	0	0.003	0.013	16.285	-0.015	-0.015	0.000	0.000	0.000	0.000
13	A	12	LYS	1	0.964	0.981	15.618	0.086	0.086	0.000	0.000	0.000	0.000
14	A	13	ALA	0	-0.028	-0.013	17.441	-0.010	-0.010	0.000	0.000	0.000	0.000
15	A	14	ASN	0	-0.085	-0.051	19.402	-0.011	-0.011	0.000	0.000	0.000	0.000
16	A	15	ARG	1	0.879	0.935	22.000	-0.026	-0.026	0.000	0.000	0.000	0.000
17	A	16	LYS	1	0.862	0.937	22.549	-0.090	-0.090	0.000	0.000	0.000	0.000
18	A	17	LYS	1	0.795	0.891	22.988	0.002	0.002	0.000	0.000	0.000	0.000
19	A	18	MET	0	0.005	0.009	18.829	0.010	0.010	0.000	0.000	0.000	0.000
20	A	19	LEU	0	-0.023	-0.007	22.198	-0.014	-0.014	0.000	0.000	0.000	0.000
21	A	20	SER	0	-0.040	-0.035	21.329	0.019	0.019	0.000	0.000	0.000	0.000
22	A	21	PRO	0	0.004	-0.005	23.015	-0.011	-0.011	0.000	0.000	0.000	0.000
23	A	22	TYR	0	0.039	0.033	24.101	0.003	0.003	0.000	0.000	0.000	0.000
24	A	23	ILE	0	-0.025	-0.015	25.624	0.004	0.004	0.000	0.000	0.000	0.000
25	A	24	THR	0	-0.023	-0.004	26.276	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	25	ALA	0	0.002	-0.011	25.378	0.007	0.007	0.000	0.000	0.000	0.000
27	A	26	GLY	0	0.050	0.003	27.410	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	27	ASP	-1	-0.816	-0.846	30.682	0.014	0.014	0.000	0.000	0.000	0.000
29	A	28	PRO	0	-0.031	-0.026	32.108	0.004	0.004	0.000	0.000	0.000	0.000
30	A	29	TYR	0	0.034	0.001	34.166	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	30	PRO	0	0.051	0.036	31.211	0.004	0.004	0.000	0.000	0.000	0.000
32	A	31	GLU	-1	-0.875	-0.937	30.293	0.048	0.048	0.000	0.000	0.000	0.000
33	A	32	LEU	0	-0.040	-0.012	31.418	0.007	0.007	0.000	0.000	0.000	0.000
34	A	33	THR	0	0.013	0.007	25.978	0.001	0.001	0.000	0.000	0.000	0.000
35	A	34	VAL	0	0.018	-0.004	24.022	0.003	0.003	0.000	0.000	0.000	0.000
36	A	35	SER	0	-0.024	-0.009	26.018	0.011	0.011	0.000	0.000	0.000	0.000
37	A	36	LEU	0	0.017	0.007	28.424	0.004	0.004	0.000	0.000	0.000	0.000
38	A	37	MET	0	-0.024	0.006	20.376	0.000	0.000	0.000	0.000	0.000	0.000
39	A	38	HIS	0	0.021	0.003	21.601	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	39	GLN	0	-0.007	-0.001	24.871	0.012	0.012	0.000	0.000	0.000	0.000
41	A	40	LEU	0	0.011	-0.003	25.228	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	41	VAL	0	0.027	0.015	20.787	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	42	LYS	1	0.839	0.920	23.556	-0.087	-0.087	0.000	0.000	0.000	0.000
44	A	43	SER	0	-0.041	-0.019	26.446	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	44	GLY	0	-0.026	-0.015	24.971	-0.010	-0.010	0.000	0.000	0.000	0.000
46	A	45	ALA	0	-0.019	-0.008	22.649	-0.009	-0.009	0.000	0.000	0.000	0.000
47	A	46	ASP	-1	-0.787	-0.879	19.252	0.097	0.097	0.000	0.000	0.000	0.000
48	A	47	VAL	0	-0.038	-0.033	16.593	0.017	0.017	0.000	0.000	0.000	0.000
49	A	48	LEU	0	0.000	0.006	18.437	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	49	GLU	-1	-0.773	-0.864	19.368	-0.039	-0.039	0.000	0.000	0.000	0.000
51	A	50	LEU	0	-0.010	-0.008	21.103	0.003	0.003	0.000	0.000	0.000	0.000
52	A	51	GLY	0	0.017	-0.009	22.746	-0.010	-0.010	0.000	0.000	0.000	0.000
53	A	52	ILE	0	0.010	-0.008	21.848	0.009	0.009	0.000	0.000	0.000	0.000
54	A	53	PRO	0	-0.006	-0.007	25.897	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	54	PHE	0	-0.004	-0.013	29.686	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	55	SER	0	0.003	-0.013	31.545	0.004	0.004	0.000	0.000	0.000	0.000
57	A	56	ASP	-1	-0.866	-0.932	33.228	-0.040	-0.040	0.000	0.000	0.000	0.000
58	A	57	PRO	0	0.004	-0.002	35.354	0.002	0.002	0.000	0.000	0.000	0.000
59	A	58	MET	0	-0.031	-0.001	30.616	0.001	0.001	0.000	0.000	0.000	0.000
60	A	59	ALA	0	-0.039	-0.029	32.172	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	60	GLU	-1	-0.827	-0.883	31.486	-0.028	-0.028	0.000	0.000	0.000	0.000
62	A	61	GLY	0	-0.008	0.003	33.989	0.002	0.002	0.000	0.000	0.000	0.000
63	A	62	PRO	0	0.034	-0.005	35.891	0.002	0.002	0.000	0.000	0.000	0.000
64	A	63	VAL	0	-0.074	-0.029	35.119	0.002	0.002	0.000	0.000	0.000	0.000
65	A	64	ILE	0	0.030	0.024	30.453	0.004	0.004	0.000	0.000	0.000	0.000
66	A	65	GLN	0	-0.011	-0.007	33.547	0.000	0.000	0.000	0.000	0.000	0.000
67	A	66	ARG	1	0.911	0.939	35.709	0.003	0.003	0.000	0.000	0.000	0.000
68	A	67	ALA	0	-0.012	0.004	32.659	0.003	0.003	0.000	0.000	0.000	0.000
69	A	68	MET	0	-0.020	0.012	28.736	0.002	0.002	0.000	0.000	0.000	0.000
70	A	69	GLU	-1	-0.849	-0.920	33.273	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	70	ARG	1	0.793	0.864	35.202	-0.009	-0.009	0.000	0.000	0.000	0.000
72	A	71	ALA	0	-0.003	0.003	31.469	0.002	0.002	0.000	0.000	0.000	0.000
73	A	72	LEU	0	0.010	-0.003	32.477	0.001	0.001	0.000	0.000	0.000	0.000
74	A	73	ALA	0	-0.039	-0.005	34.961	0.000	0.000	0.000	0.000	0.000	0.000
75	A	74	HIS	0	-0.088	-0.053	34.436	0.001	0.001	0.000	0.000	0.000	0.000
76	A	75	SER	0	-0.058	-0.029	34.669	0.002	0.002	0.000	0.000	0.000	0.000
77	A	76	ILE	0	-0.026	0.012	28.627	0.001	0.001	0.000	0.000	0.000	0.000
78	A	77	HIS	0	-0.027	-0.030	28.881	-0.008	-0.008	0.000	0.000	0.000	0.000
79	A	78	CYS	0	-0.004	-0.008	23.844	0.005	0.005	0.000	0.000	0.000	0.000
80	A	79	ASP	-1	-0.788	-0.876	23.648	0.015	0.015	0.000	0.000	0.000	0.000
81	A	80	ASP	-1	-0.856	-0.917	24.261	0.036	0.036	0.000	0.000	0.000	0.000
82	A	81	VAL	0	0.003	-0.006	22.119	0.010	0.010	0.000	0.000	0.000	0.000
83	A	82	LEU	0	0.011	0.016	18.383	0.013	0.013	0.000	0.000	0.000	0.000
84	A	83	ASN	0	0.007	-0.007	20.421	0.028	0.028	0.000	0.000	0.000	0.000
85	A	84	MET	0	-0.032	-0.002	22.983	0.013	0.013	0.000	0.000	0.000	0.000
86	A	85	VAL	0	0.004	0.007	16.899	0.014	0.014	0.000	0.000	0.000	0.000
87	A	86	ARG	1	0.891	0.938	17.967	-0.054	-0.054	0.000	0.000	0.000	0.000
88	A	87	GLN	0	-0.017	-0.001	19.810	0.021	0.021	0.000	0.000	0.000	0.000
89	A	88	PHE	0	0.002	-0.016	17.648	0.009	0.009	0.000	0.000	0.000	0.000
90	A	89	ARG	1	0.743	0.842	13.608	-0.236	-0.236	0.000	0.000	0.000	0.000
91	A	90	LYS	1	0.825	0.926	17.756	-0.103	-0.103	0.000	0.000	0.000	0.000
92	A	91	THR	0	-0.040	-0.027	20.476	0.006	0.006	0.000	0.000	0.000	0.000
93	A	92	ASP	-1	-0.756	-0.822	17.079	0.274	0.274	0.000	0.000	0.000	0.000
94	A	93	THR	0	0.012	0.004	13.431	-0.013	-0.013	0.000	0.000	0.000	0.000
95	A	94	GLU	-1	-0.871	-0.917	12.613	0.642	0.642	0.000	0.000	0.000	0.000
96	A	95	THR	0	-0.018	-0.037	13.616	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	96	PRO	0	-0.042	-0.018	13.092	0.007	0.007	0.000	0.000	0.000	0.000
98	A	97	VAL	0	-0.012	-0.004	14.339	-0.020	-0.020	0.000	0.000	0.000	0.000
99	A	98	ILE	0	-0.029	-0.012	14.770	-0.023	-0.023	0.000	0.000	0.000	0.000
100	A	99	LEU	0	0.013	0.007	17.348	0.012	0.012	0.000	0.000	0.000	0.000
101	A	100	MET	0	-0.006	0.006	19.765	-0.020	-0.020	0.000	0.000	0.000	0.000
102	A	101	GLY	0	0.015	0.000	22.634	0.013	0.013	0.000	0.000	0.000	0.000
103	A	102	TYR	0	-0.044	-0.041	25.271	-0.009	-0.009	0.000	0.000	0.000	0.000
104	A	103	LEU	0	0.045	0.008	23.266	0.001	0.001	0.000	0.000	0.000	0.000
105	A	104	ASN	0	0.010	0.009	25.521	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	105	PRO	0	-0.005	-0.017	26.304	0.001	0.001	0.000	0.000	0.000	0.000
107	A	106	ILE	0	-0.005	0.005	20.654	0.003	0.003	0.000	0.000	0.000	0.000
108	A	107	GLU	-1	-0.905	-0.919	23.819	-0.079	-0.079	0.000	0.000	0.000	0.000
109	A	108	GLN	0	-0.041	-0.034	25.639	0.003	0.003	0.000	0.000	0.000	0.000
110	A	109	TYR	0	-0.082	-0.050	21.325	0.004	0.004	0.000	0.000	0.000	0.000
111	A	110	GLY	0	0.023	0.019	23.755	0.002	0.002	0.000	0.000	0.000	0.000
112	A	111	TYR	0	-0.031	-0.061	19.618	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	112	ASP	-1	-0.771	-0.884	16.570	-0.170	-0.170	0.000	0.000	0.000	0.000
114	A	113	LEU	0	0.003	0.023	17.364	0.001	0.001	0.000	0.000	0.000	0.000
115	A	114	PHE	0	0.042	0.007	18.411	0.015	0.015	0.000	0.000	0.000	0.000
116	A	115	ALA	0	-0.017	-0.005	14.191	0.007	0.007	0.000	0.000	0.000	0.000
117	A	116	GLN	0	-0.056	-0.035	13.939	-0.010	-0.010	0.000	0.000	0.000	0.000
118	A	117	GLN	0	0.004	0.011	14.748	0.043	0.043	0.000	0.000	0.000	0.000
119	A	118	ALA	0	0.037	0.012	15.130	0.028	0.028	0.000	0.000	0.000	0.000
120	A	119	VAL	0	-0.028	-0.008	9.309	0.042	0.042	0.000	0.000	0.000	0.000
121	A	120	GLU	-1	-0.864	-0.932	12.091	0.125	0.125	0.000	0.000	0.000	0.000
122	A	121	ALA	0	-0.085	-0.037	14.273	0.033	0.033	0.000	0.000	0.000	0.000
123	A	122	GLY	0	-0.020	-0.008	12.300	0.028	0.028	0.000	0.000	0.000	0.000
124	A	123	VAL	0	-0.019	-0.009	13.306	0.025	0.025	0.000	0.000	0.000	0.000
125	A	124	ASP	-1	-0.762	-0.860	10.508	0.219	0.219	0.000	0.000	0.000	0.000
126	A	125	GLY	0	0.048	0.002	11.271	-0.120	-0.120	0.000	0.000	0.000	0.000
127	A	126	THR	0	-0.024	0.007	14.011	0.039	0.039	0.000	0.000	0.000	0.000
128	A	127	ILE	0	-0.014	-0.004	17.617	-0.025	-0.025	0.000	0.000	0.000	0.000
129	A	128	LEU	0	0.021	0.006	19.852	0.014	0.014	0.000	0.000	0.000	0.000
130	A	129	VAL	0	-0.019	-0.019	22.906	-0.007	-0.007	0.000	0.000	0.000	0.000
131	A	130	ASP	-1	-0.816	-0.901	26.355	-0.069	-0.069	0.000	0.000	0.000	0.000
132	A	131	LEU	0	-0.011	0.017	21.194	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	132	PRO	0	-0.006	0.009	24.431	-0.008	-0.008	0.000	0.000	0.000	0.000
134	A	133	PRO	0	-0.002	-0.037	22.866	-0.007	-0.007	0.000	0.000	0.000	0.000
135	A	134	GLU	-1	-0.788	-0.859	23.400	-0.126	-0.126	0.000	0.000	0.000	0.000
136	A	135	GLU	-1	-0.919	-0.958	25.389	-0.090	-0.090	0.000	0.000	0.000	0.000
137	A	136	ALA	0	-0.011	0.002	20.283	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	137	ASP	-1	-0.811	-0.880	19.472	-0.232	-0.232	0.000	0.000	0.000	0.000
139	A	138	GLY	0	-0.027	-0.011	18.886	-0.019	-0.019	0.000	0.000	0.000	0.000
140	A	139	VAL	0	0.047	0.027	17.658	-0.007	-0.007	0.000	0.000	0.000	0.000
141	A	140	SER	0	0.008	-0.001	14.921	-0.022	-0.022	0.000	0.000	0.000	0.000
142	A	141	ARG	1	0.772	0.856	14.115	0.266	0.266	0.000	0.000	0.000	0.000
143	A	142	VAL	0	-0.004	0.008	14.055	-0.029	-0.029	0.000	0.000	0.000	0.000
144	A	143	TRP	0	0.028	-0.017	12.907	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	144	GLN	0	-0.007	0.003	9.794	0.005	0.005	0.000	0.000	0.000	0.000
146	A	145	LYS	1	0.769	0.874	8.949	0.094	0.094	0.000	0.000	0.000	0.000
147	A	146	HIS	0	-0.027	-0.021	9.327	-0.011	-0.011	0.000	0.000	0.000	0.000
148	A	147	GLY	0	-0.006	0.008	6.838	0.007	0.007	0.000	0.000	0.000	0.000
149	A	148	LEU	0	-0.031	0.006	7.585	-0.021	-0.021	0.000	0.000	0.000	0.000
150	A	149	TYR	0	-0.065	-0.081	7.146	-0.145	-0.145	0.000	0.000	0.000	0.000
151	A	150	SER	0	0.021	0.012	11.965	0.073	0.073	0.000	0.000	0.000	0.000
152	A	151	ILE	0	-0.042	-0.007	14.855	-0.024	-0.024	0.000	0.000	0.000	0.000
153	A	152	TYR	0	0.025	0.011	16.404	0.038	0.038	0.000	0.000	0.000	0.000
154	A	153	LEU	0	0.046	0.024	20.012	0.008	0.008	0.000	0.000	0.000	0.000
155	A	154	CYS	0	-0.062	-0.025	23.620	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	155	SER	0	0.062	0.040	25.791	0.007	0.007	0.000	0.000	0.000	0.000
157	A	156	PRO	0	0.024	0.012	29.419	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	157	THR	0	-0.005	-0.001	32.182	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	158	THR	0	-0.018	0.008	26.139	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	159	SER	0	0.067	0.025	29.616	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	160	ALA	0	0.049	0.009	28.133	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	161	GLU	-1	-0.929	-0.956	26.850	-0.126	-0.126	0.000	0.000	0.000	0.000
163	A	162	ARG	1	0.844	0.886	25.271	0.091	0.091	0.000	0.000	0.000	0.000
164	A	163	MET	0	-0.015	-0.009	23.578	-0.011	-0.011	0.000	0.000	0.000	0.000
165	A	164	ASN	0	-0.048	-0.019	22.431	-0.020	-0.020	0.000	0.000	0.000	0.000
166	A	165	TYR	0	0.026	-0.001	19.610	-0.024	-0.024	0.000	0.000	0.000	0.000
167	A	166	ILE	0	0.025	0.001	19.164	-0.027	-0.027	0.000	0.000	0.000	0.000
168	A	167	ASN	0	-0.096	-0.069	17.955	-0.033	-0.033	0.000	0.000	0.000	0.000
169	A	168	GLN	0	-0.043	-0.003	16.500	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	169	HIS	0	-0.007	0.015	14.622	-0.069	-0.069	0.000	0.000	0.000	0.000
171	A	170	ALA	0	-0.004	0.005	14.322	-0.018	-0.018	0.000	0.000	0.000	0.000
172	A	171	ASN	0	-0.042	-0.017	9.968	-0.159	-0.159	0.000	0.000	0.000	0.000
173	A	172	GLY	0	0.068	0.028	11.990	0.067	0.067	0.000	0.000	0.000	0.000
174	A	173	TYR	0	-0.092	-0.082	13.247	0.034	0.034	0.000	0.000	0.000	0.000
175	A	174	LEU	0	0.023	0.016	17.072	-0.015	-0.015	0.000	0.000	0.000	0.000
176	A	175	TYR	0	0.050	0.023	20.157	0.019	0.019	0.000	0.000	0.000	0.000
177	A	176	TYR	0	0.025	-0.006	23.018	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	177	VAL	0	0.021	-0.011	26.292	0.011	0.011	0.000	0.000	0.000	0.000
179	A	178	SER	0	-0.033	-0.041	29.573	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	179	LEU	0	0.005	0.020	32.408	0.005	0.005	0.000	0.000	0.000	0.000
181	A	187	ALA	0	0.037	0.003	42.479	0.000	0.000	0.000	0.000	0.000	0.000
182	A	188	LEU	0	0.029	0.048	35.907	0.002	0.002	0.000	0.000	0.000	0.000
183	A	189	LYS	1	0.846	0.907	40.529	0.021	0.021	0.000	0.000	0.000	0.000
184	A	190	LEU	0	0.072	0.041	36.037	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	191	PRO	0	0.023	-0.001	37.477	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	192	GLU	-1	-0.844	-0.929	38.385	-0.033	-0.033	0.000	0.000	0.000	0.000
187	A	193	LEU	0	0.016	0.010	32.398	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	194	LYS	1	0.880	0.955	33.836	0.014	0.014	0.000	0.000	0.000	0.000
189	A	195	ALA	0	-0.003	-0.004	33.812	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	196	GLN	0	0.015	0.006	33.787	-0.006	-0.006	0.000	0.000	0.000	0.000
191	A	197	TYR	0	-0.012	-0.016	25.018	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	198	LEU	0	0.003	0.000	29.339	-0.008	-0.008	0.000	0.000	0.000	0.000
193	A	199	GLN	0	-0.020	-0.003	30.089	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	200	ARG	1	0.830	0.902	26.496	0.092	0.092	0.000	0.000	0.000	0.000
195	A	201	LYS	1	0.861	0.913	23.470	0.073	0.073	0.000	0.000	0.000	0.000
196	A	202	ALA	0	-0.014	-0.004	25.370	-0.011	-0.011	0.000	0.000	0.000	0.000
197	A	203	GLN	0	-0.073	-0.029	26.235	-0.008	-0.008	0.000	0.000	0.000	0.000
198	A	204	SER	0	-0.048	-0.030	21.998	-0.014	-0.014	0.000	0.000	0.000	0.000
199	A	205	LYS	1	0.934	0.964	17.937	0.198	0.198	0.000	0.000	0.000	0.000
200	A	206	LEU	0	-0.008	0.019	14.075	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	207	PRO	0	-0.053	-0.017	16.839	0.025	0.025	0.000	0.000	0.000	0.000
202	A	208	LEU	0	-0.022	-0.009	19.841	-0.010	-0.010	0.000	0.000	0.000	0.000
203	A	209	MET	0	0.010	0.029	19.150	0.020	0.020	0.000	0.000	0.000	0.000
204	A	210	VAL	0	-0.016	-0.006	23.710	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	211	GLY	0	0.044	0.038	27.039	0.008	0.008	0.000	0.000	0.000	0.000
206	A	212	PHE	0	-0.007	-0.004	27.748	0.002	0.002	0.000	0.000	0.000	0.000
207	A	213	GLY	0	-0.020	-0.010	31.571	0.001	0.001	0.000	0.000	0.000	0.000
208	A	214	ILE	0	0.003	-0.013	29.622	0.003	0.003	0.000	0.000	0.000	0.000
209	A	215	LYS	1	0.937	0.968	32.991	0.008	0.008	0.000	0.000	0.000	0.000
210	A	216	THR	0	-0.001	-0.010	35.851	0.002	0.002	0.000	0.000	0.000	0.000
211	A	217	PRO	0	0.066	0.019	34.466	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	218	GLU	-1	-0.827	-0.890	34.990	0.010	0.010	0.000	0.000	0.000	0.000
213	A	219	MET	0	-0.057	-0.016	34.870	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	220	ALA	0	0.017	0.002	31.006	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	221	ALA	0	0.050	0.020	31.336	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	222	GLN	0	-0.003	-0.022	32.908	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	223	VAL	0	-0.010	-0.015	29.797	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	224	ALA	0	0.030	0.026	28.469	-0.006	-0.006	0.000	0.000	0.000	0.000
219	A	225	GLU	-1	-0.888	-0.934	29.179	-0.007	-0.007	0.000	0.000	0.000	0.000
220	A	226	PHE	0	-0.066	-0.046	30.204	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	227	ALA	0	0.019	0.017	26.739	-0.008	-0.008	0.000	0.000	0.000	0.000
222	A	228	ASP	-1	-0.789	-0.875	21.667	-0.073	-0.073	0.000	0.000	0.000	0.000
223	A	229	GLY	0	0.034	0.001	23.090	0.013	0.013	0.000	0.000	0.000	0.000
224	A	230	VAL	0	-0.070	-0.028	24.344	-0.011	-0.011	0.000	0.000	0.000	0.000
225	A	231	ILE	0	0.046	0.025	22.740	0.007	0.007	0.000	0.000	0.000	0.000
226	A	232	VAL	0	-0.043	-0.023	25.910	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	233	GLY	0	0.003	-0.009	28.118	0.003	0.003	0.000	0.000	0.000	0.000
228	A	234	ALA	0	0.034	0.003	29.070	0.000	0.000	0.000	0.000	0.000	0.000
229	A	235	ALA	0	-0.010	0.000	32.415	0.003	0.003	0.000	0.000	0.000	0.000
230	A	236	LEU	0	0.058	0.023	28.982	0.002	0.002	0.000	0.000	0.000	0.000
231	A	237	ILE	0	0.019	0.030	31.132	0.003	0.003	0.000	0.000	0.000	0.000
232	A	238	ASN	0	-0.084	-0.054	33.809	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	239	GLU	-1	-0.864	-0.932	34.966	0.027	0.027	0.000	0.000	0.000	0.000
234	A	240	ILE	0	0.002	0.000	31.138	0.002	0.002	0.000	0.000	0.000	0.000
235	A	241	ILE	0	-0.008	-0.009	35.778	0.001	0.001	0.000	0.000	0.000	0.000
236	A	242	GLU	-1	-0.872	-0.930	38.476	0.011	0.011	0.000	0.000	0.000	0.000
237	A	243	ALA	0	-0.032	-0.008	38.608	0.000	0.000	0.000	0.000	0.000	0.000
238	A	244	TYR	0	0.028	0.014	38.624	0.001	0.001	0.000	0.000	0.000	0.000
239	A	245	GLU	-1	-0.838	-0.927	40.629	0.017	0.017	0.000	0.000	0.000	0.000
240	A	246	ALA	0	-0.082	-0.028	43.722	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	247	LYS	1	0.756	0.868	44.234	-0.019	-0.019	0.000	0.000	0.000	0.000
242	A	248	LYS	1	0.901	0.962	42.394	-0.023	-0.023	0.000	0.000	0.000	0.000
243	A	249	ASP	-1	-0.744	-0.864	36.888	0.051	0.051	0.000	0.000	0.000	0.000
244	A	250	PRO	0	0.025	0.020	35.313	0.000	0.000	0.000	0.000	0.000	0.000
245	A	251	LEU	0	0.014	0.027	31.329	0.001	0.001	0.000	0.000	0.000	0.000
246	A	252	GLN	0	-0.069	-0.051	33.518	0.002	0.002	0.000	0.000	0.000	0.000
247	A	253	ALA	0	-0.014	0.018	35.841	0.000	0.000	0.000	0.000	0.000	0.000
248	A	254	SER	0	-0.001	-0.035	31.463	0.001	0.001	0.000	0.000	0.000	0.000
249	A	255	GLY	0	0.053	0.024	31.085	0.000	0.000	0.000	0.000	0.000	0.000
250	A	256	ALA	0	0.007	0.022	32.161	0.002	0.002	0.000	0.000	0.000	0.000
251	A	257	LEU	0	0.003	0.020	33.443	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	258	LEU	0	0.006	-0.001	26.191	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	259	SER	0	-0.002	-0.019	30.303	0.003	0.003	0.000	0.000	0.000	0.000
254	A	260	SER	0	-0.037	-0.029	31.635	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	261	MET	0	-0.054	-0.026	30.464	-0.004	-0.004	0.000	0.000	0.000	0.000
256	A	262	ARG	1	0.798	0.884	23.592	-0.069	-0.069	0.000	0.000	0.000	0.000
257	A	263	GLN	0	-0.021	-0.018	29.299	0.001	0.001	0.000	0.000	0.000	0.000
258	A	264	ALA	0	-0.004	0.010	32.361	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	265	ILE	0	-0.013	-0.016	27.197	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	266	ASP	-1	-0.812	-0.889	27.392	0.064	0.064	0.000	0.000	0.000	0.000
261	A	267	ASN	0	-0.059	-0.032	29.877	0.001	0.001	0.000	0.000	0.000	0.000
262	A	268	ILE	0	-0.028	0.013	30.338	-0.004	-0.004	0.000	0.000	0.000	0.000
263	A	269	GLY	0	-0.007	-0.002	31.986	0.001	0.001	0.000	0.000	0.000	0.000
264	A	270	SER	0	-0.080	-0.037	34.419	0.000	0.000	0.000	0.000	0.000	0.000
265	A	271	MET	0	-0.021	-0.014	36.856	-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:0:ALA)