FMO DATABASE

FMODB ID: 6YMKZ

Calculation Name: 2YX0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2YX0

Chain ID: A

ChEMBL ID:

UniProt ID: O59412

Base Structure: X-ray

Registration Date: 2023-09-24

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	331
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5729788.190957
FMO2-HF: Nuclear repulsion	5592570.721198
FMO2-HF: Total energy	-137217.469759
FMO2-MP2: Total energy	-137612.973012

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:11:LYS)

Summations of interaction energy for fragment #1(A:11:LYS)

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.
64.719	66.328	-0.023	-0.618	-0.969	0.002

Interaction energy analysis for fragmet #1(A:11:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.957 / q_NPA : 0.973

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	13	THR	0	-0.019	-0.012	3.794	0.599	2.048	-0.022	-0.592	-0.836	0.002
4	A	14	VAL	0	0.005	-0.003	6.493	0.608	0.608	0.000	0.000	0.000	0.000
5	A	15	GLN	0	-0.033	-0.017	9.995	1.178	1.178	0.000	0.000	0.000	0.000
6	A	16	ALA	0	-0.005	-0.018	12.916	1.209	1.209	0.000	0.000	0.000	0.000
7	A	17	ASN	0	-0.072	-0.036	15.354	-0.381	-0.381	0.000	0.000	0.000	0.000
8	A	18	PRO	0	-0.014	-0.011	17.561	0.540	0.540	0.000	0.000	0.000	0.000
9	A	19	ASN	0	0.015	0.032	20.486	0.263	0.263	0.000	0.000	0.000	0.000
10	A	20	MET	0	-0.035	-0.024	22.281	0.406	0.406	0.000	0.000	0.000	0.000
11	A	21	PRO	0	0.055	0.041	24.476	-0.367	-0.367	0.000	0.000	0.000	0.000
12	A	22	LYS	1	0.986	0.966	21.719	12.785	12.785	0.000	0.000	0.000	0.000
13	A	23	GLU	-1	-0.882	-0.939	22.249	-10.516	-10.516	0.000	0.000	0.000	0.000
14	A	24	VAL	0	0.023	0.013	23.737	-0.135	-0.135	0.000	0.000	0.000	0.000
15	A	25	ALA	0	0.042	0.013	19.389	-0.212	-0.212	0.000	0.000	0.000	0.000
16	A	26	GLU	-1	-0.903	-0.945	18.090	-14.996	-14.996	0.000	0.000	0.000	0.000
17	A	27	LEU	0	-0.010	-0.012	19.761	-0.201	-0.201	0.000	0.000	0.000	0.000
18	A	28	PHE	0	0.008	-0.007	19.207	0.036	0.036	0.000	0.000	0.000	0.000
19	A	29	ARG	1	0.947	0.968	14.535	15.704	15.704	0.000	0.000	0.000	0.000
20	A	30	LYS	1	0.934	0.974	16.573	12.074	12.074	0.000	0.000	0.000	0.000
21	A	31	GLN	0	-0.079	-0.018	18.815	0.332	0.332	0.000	0.000	0.000	0.000
22	A	32	HIS	0	-0.047	-0.044	15.506	-0.200	-0.200	0.000	0.000	0.000	0.000
23	A	33	TYR	0	-0.026	-0.004	15.618	-0.040	-0.040	0.000	0.000	0.000	0.000
24	A	34	GLU	-1	-0.839	-0.923	10.471	-21.322	-21.322	0.000	0.000	0.000	0.000
25	A	35	ILE	0	-0.045	-0.042	13.765	0.374	0.374	0.000	0.000	0.000	0.000
26	A	36	VAL	0	-0.014	-0.004	14.115	-1.163	-1.163	0.000	0.000	0.000	0.000
27	A	37	GLY	0	0.012	0.008	15.977	0.891	0.891	0.000	0.000	0.000	0.000
28	A	38	ARG	1	0.843	0.911	18.041	15.499	15.499	0.000	0.000	0.000	0.000
29	A	39	HIS	0	0.025	0.029	21.170	0.166	0.166	0.000	0.000	0.000	0.000
30	A	40	SER	0	0.079	0.048	19.219	0.702	0.702	0.000	0.000	0.000	0.000
31	A	41	GLY	0	-0.006	-0.002	17.268	-0.423	-0.423	0.000	0.000	0.000	0.000
32	A	42	VAL	0	0.016	0.017	14.702	0.511	0.511	0.000	0.000	0.000	0.000
33	A	43	LYS	1	0.946	0.985	16.054	12.040	12.040	0.000	0.000	0.000	0.000
34	A	44	LEU	0	0.006	0.014	13.483	0.339	0.339	0.000	0.000	0.000	0.000
35	A	45	CYS	0	-0.028	-0.013	17.408	0.448	0.448	0.000	0.000	0.000	0.000
36	A	46	HIS	0	0.039	0.016	20.796	-0.317	-0.317	0.000	0.000	0.000	0.000
37	A	47	TRP	0	-0.095	-0.057	22.336	-0.132	-0.132	0.000	0.000	0.000	0.000
38	A	48	LEU	0	0.059	0.016	16.647	0.121	0.121	0.000	0.000	0.000	0.000
39	A	49	LYS	1	1.017	1.037	19.276	11.631	11.631	0.000	0.000	0.000	0.000
40	A	50	LYS	1	0.944	0.964	20.306	9.768	9.768	0.000	0.000	0.000	0.000
41	A	51	SER	0	-0.050	0.012	22.216	0.089	0.089	0.000	0.000	0.000	0.000
42	A	52	LEU	0	0.034	-0.002	16.036	0.124	0.124	0.000	0.000	0.000	0.000
43	A	53	THR	0	-0.025	-0.033	19.164	-0.088	-0.088	0.000	0.000	0.000	0.000
44	A	54	GLU	-1	-0.961	-0.982	21.632	-9.483	-9.483	0.000	0.000	0.000	0.000
45	A	55	GLY	0	0.004	0.015	24.439	0.315	0.315	0.000	0.000	0.000	0.000
46	A	56	ARG	1	0.907	0.960	25.790	9.327	9.327	0.000	0.000	0.000	0.000
47	A	57	PHE	0	0.103	0.045	26.162	-0.324	-0.324	0.000	0.000	0.000	0.000
48	A	58	CYS	0	-0.042	0.047	27.038	0.030	0.030	0.000	0.000	0.000	0.000
49	A	59	TYR	0	0.038	0.004	29.019	-0.108	-0.108	0.000	0.000	0.000	0.000
50	A	60	LYS	1	1.001	0.985	27.458	9.848	9.848	0.000	0.000	0.000	0.000
51	A	61	GLN	0	-0.013	0.017	27.953	-0.169	-0.169	0.000	0.000	0.000	0.000
52	A	62	LYS	1	0.888	0.937	30.703	7.461	7.461	0.000	0.000	0.000	0.000
53	A	63	PHE	0	-0.014	0.000	34.166	0.134	0.134	0.000	0.000	0.000	0.000
54	A	64	TYR	0	0.010	-0.025	32.435	0.099	0.099	0.000	0.000	0.000	0.000
55	A	65	GLY	0	0.031	0.033	31.896	-0.041	-0.041	0.000	0.000	0.000	0.000
56	A	66	ILE	0	-0.038	-0.008	26.464	-0.234	-0.234	0.000	0.000	0.000	0.000
57	A	67	HIS	0	0.033	0.009	24.436	0.026	0.026	0.000	0.000	0.000	0.000
58	A	68	SER	0	0.022	-0.049	23.580	-0.375	-0.375	0.000	0.000	0.000	0.000
59	A	69	HIS	0	-0.113	-0.065	19.733	-0.060	-0.060	0.000	0.000	0.000	0.000
60	A	70	ARG	1	0.905	0.953	19.001	12.168	12.168	0.000	0.000	0.000	0.000
61	A	71	CYS	0	-0.038	-0.008	20.254	0.174	0.174	0.000	0.000	0.000	0.000
62	A	72	LEU	0	0.010	0.016	16.277	-0.370	-0.370	0.000	0.000	0.000	0.000
63	A	73	GLN	0	-0.019	-0.015	18.892	0.135	0.135	0.000	0.000	0.000	0.000
64	A	74	MET	0	-0.003	-0.001	18.826	-0.297	-0.297	0.000	0.000	0.000	0.000
65	A	75	THR	0	0.028	0.001	20.530	0.601	0.601	0.000	0.000	0.000	0.000
66	A	76	PRO	0	0.045	0.026	21.618	-0.549	-0.549	0.000	0.000	0.000	0.000
67	A	77	VAL	0	-0.003	0.012	23.606	0.014	0.014	0.000	0.000	0.000	0.000
68	A	78	LEU	0	-0.049	-0.021	19.863	0.225	0.225	0.000	0.000	0.000	0.000
69	A	79	ALA	0	-0.009	-0.007	23.813	0.144	0.144	0.000	0.000	0.000	0.000
70	A	80	TRP	0	0.021	0.025	24.573	0.047	0.047	0.000	0.000	0.000	0.000
71	A	81	CYS	0	-0.041	0.000	29.703	-0.094	-0.094	0.000	0.000	0.000	0.000
72	A	82	THR	0	0.083	0.019	32.393	0.041	0.041	0.000	0.000	0.000	0.000
73	A	83	HIS	0	0.010	0.001	35.093	0.368	0.368	0.000	0.000	0.000	0.000
74	A	84	ASN	0	0.072	0.033	34.387	-0.518	-0.518	0.000	0.000	0.000	0.000
75	A	85	CYS	0	-0.074	-0.035	31.591	-0.138	-0.138	0.000	0.000	0.000	0.000
76	A	86	ILE	0	0.032	0.012	35.183	-0.233	-0.233	0.000	0.000	0.000	0.000
77	A	87	PHE	0	-0.021	-0.002	33.794	-0.052	-0.052	0.000	0.000	0.000	0.000
78	A	89	TRP	0	0.006	-0.001	27.617	-0.105	-0.105	0.000	0.000	0.000	0.000
79	A	90	ARG	1	0.855	0.920	26.601	8.389	8.389	0.000	0.000	0.000	0.000
80	A	91	PRO	0	-0.063	-0.027	22.711	0.189	0.189	0.000	0.000	0.000	0.000
81	A	92	MET	0	-0.028	0.005	25.640	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	93	GLU	-1	-0.874	-0.941	28.475	-8.025	-8.025	0.000	0.000	0.000	0.000
83	A	94	ASN	0	-0.024	-0.001	32.301	0.194	0.194	0.000	0.000	0.000	0.000
84	A	95	PHE	0	-0.035	-0.030	28.179	-0.327	-0.327	0.000	0.000	0.000	0.000
85	A	96	LEU	0	-0.010	-0.019	26.900	0.152	0.152	0.000	0.000	0.000	0.000
86	A	97	GLY	0	0.007	0.008	31.230	0.135	0.135	0.000	0.000	0.000	0.000
87	A	98	THR	0	0.011	-0.011	32.970	-0.150	-0.150	0.000	0.000	0.000	0.000
88	A	99	GLU	-1	-0.946	-0.958	33.520	-8.143	-8.143	0.000	0.000	0.000	0.000
89	A	100	LEU	0	-0.018	0.005	26.171	-0.167	-0.167	0.000	0.000	0.000	0.000
90	A	101	PRO	0	0.027	0.032	27.926	0.102	0.102	0.000	0.000	0.000	0.000
91	A	102	GLN	0	-0.016	0.019	28.425	-0.463	-0.463	0.000	0.000	0.000	0.000
92	A	103	PRO	0	-0.021	-0.034	25.335	0.024	0.024	0.000	0.000	0.000	0.000
93	A	104	TRP	0	-0.032	-0.043	26.091	-0.249	-0.249	0.000	0.000	0.000	0.000
94	A	105	ASP	-1	-0.770	-0.886	20.953	-14.518	-14.518	0.000	0.000	0.000	0.000
95	A	106	ASP	-1	-0.818	-0.901	22.063	-13.446	-13.446	0.000	0.000	0.000	0.000
96	A	107	PRO	0	0.072	0.011	22.128	-0.669	-0.669	0.000	0.000	0.000	0.000
97	A	108	ALA	0	0.043	0.025	20.753	-0.413	-0.413	0.000	0.000	0.000	0.000
98	A	109	PHE	0	-0.008	-0.004	16.028	-1.060	-1.060	0.000	0.000	0.000	0.000
99	A	110	ILE	0	-0.004	-0.001	17.155	-1.003	-1.003	0.000	0.000	0.000	0.000
100	A	111	VAL	0	0.017	0.020	17.600	-0.639	-0.639	0.000	0.000	0.000	0.000
101	A	112	GLU	-1	-0.794	-0.884	14.554	-18.424	-18.424	0.000	0.000	0.000	0.000
102	A	113	GLU	-1	-0.857	-0.936	12.193	-25.753	-25.753	0.000	0.000	0.000	0.000
103	A	114	SER	0	0.011	0.003	12.737	-0.570	-0.570	0.000	0.000	0.000	0.000
104	A	115	ILE	0	-0.004	0.010	12.019	-0.242	-0.242	0.000	0.000	0.000	0.000
105	A	116	LYS	1	0.854	0.934	8.486	24.586	24.586	0.000	0.000	0.000	0.000
106	A	117	ALA	0	0.027	-0.001	9.003	-1.103	-1.103	0.000	0.000	0.000	0.000
107	A	118	GLN	0	0.021	0.012	10.587	0.143	0.143	0.000	0.000	0.000	0.000
108	A	119	ARG	1	0.854	0.923	7.615	21.419	21.419	0.000	0.000	0.000	0.000
109	A	120	LYS	1	0.857	0.933	5.941	24.349	24.349	0.000	0.000	0.000	0.000
110	A	121	LEU	0	0.005	0.005	7.141	0.369	0.369	0.000	0.000	0.000	0.000
111	A	122	LEU	0	-0.015	-0.007	10.223	0.730	0.730	0.000	0.000	0.000	0.000
112	A	123	ILE	0	0.021	0.008	4.492	0.395	0.555	-0.001	-0.026	-0.133	0.000
113	A	124	GLY	0	-0.067	-0.009	7.874	0.083	0.083	0.000	0.000	0.000	0.000
114	A	125	TYR	0	-0.069	-0.030	10.401	1.578	1.578	0.000	0.000	0.000	0.000
115	A	126	LYS	1	0.866	0.969	10.775	17.547	17.547	0.000	0.000	0.000	0.000
116	A	127	GLY	0	0.053	0.006	11.079	-0.406	-0.406	0.000	0.000	0.000	0.000
117	A	128	ASN	0	0.048	-0.010	13.478	-0.905	-0.905	0.000	0.000	0.000	0.000
118	A	129	PRO	0	0.080	0.061	14.629	0.329	0.329	0.000	0.000	0.000	0.000
119	A	130	LYS	1	0.921	0.958	17.737	11.061	11.061	0.000	0.000	0.000	0.000
120	A	131	VAL	0	-0.117	-0.068	15.605	0.251	0.251	0.000	0.000	0.000	0.000
121	A	132	ASP	-1	-0.833	-0.911	18.503	-11.896	-11.896	0.000	0.000	0.000	0.000
122	A	133	LYS	1	0.930	0.957	13.412	15.897	15.897	0.000	0.000	0.000	0.000
123	A	134	LYS	1	0.990	0.993	17.310	10.930	10.930	0.000	0.000	0.000	0.000
124	A	135	LYS	1	0.895	0.956	19.050	10.771	10.771	0.000	0.000	0.000	0.000
125	A	136	PHE	0	0.049	0.013	10.260	-0.020	-0.020	0.000	0.000	0.000	0.000
126	A	137	GLU	-1	-0.882	-0.942	13.651	-17.668	-17.668	0.000	0.000	0.000	0.000
127	A	138	GLU	-1	-0.814	-0.903	15.339	-12.234	-12.234	0.000	0.000	0.000	0.000
128	A	139	ALA	0	-0.006	0.003	15.435	0.077	0.077	0.000	0.000	0.000	0.000
129	A	140	TRP	0	-0.021	-0.004	6.201	-0.396	-0.396	0.000	0.000	0.000	0.000
130	A	141	ASN	0	-0.081	-0.057	12.891	-1.572	-1.572	0.000	0.000	0.000	0.000
131	A	142	PRO	0	-0.001	0.008	15.072	0.763	0.763	0.000	0.000	0.000	0.000
132	A	143	THR	0	0.092	0.041	18.053	-0.194	-0.194	0.000	0.000	0.000	0.000
133	A	144	HIS	0	-0.055	-0.012	21.478	0.505	0.505	0.000	0.000	0.000	0.000
134	A	145	ALA	0	0.031	0.032	21.698	-0.434	-0.434	0.000	0.000	0.000	0.000
135	A	146	ALA	0	-0.040	-0.034	22.446	0.518	0.518	0.000	0.000	0.000	0.000
136	A	147	ILE	0	0.022	0.005	23.368	-0.359	-0.359	0.000	0.000	0.000	0.000
137	A	148	SER	0	-0.037	-0.036	24.645	0.455	0.455	0.000	0.000	0.000	0.000
138	A	149	LEU	0	-0.093	-0.034	19.547	0.188	0.188	0.000	0.000	0.000	0.000
139	A	150	SER	0	0.002	-0.005	24.029	0.044	0.044	0.000	0.000	0.000	0.000
140	A	151	GLY	0	0.037	0.029	26.038	-0.193	-0.193	0.000	0.000	0.000	0.000
141	A	152	GLU	-1	-0.736	-0.841	28.338	-8.744	-8.744	0.000	0.000	0.000	0.000
142	A	153	PRO	0	0.027	-0.015	27.037	-0.080	-0.080	0.000	0.000	0.000	0.000
143	A	154	MET	0	0.005	0.013	28.729	-0.270	-0.270	0.000	0.000	0.000	0.000
144	A	155	LEU	0	0.004	-0.001	30.533	0.134	0.134	0.000	0.000	0.000	0.000
145	A	156	TYR	0	-0.086	-0.069	25.161	0.002	0.002	0.000	0.000	0.000	0.000
146	A	157	PRO	0	0.018	-0.003	29.449	0.151	0.151	0.000	0.000	0.000	0.000
147	A	158	TYR	0	0.041	0.029	27.671	0.114	0.114	0.000	0.000	0.000	0.000
148	A	159	MET	0	0.013	0.011	27.629	-0.438	-0.438	0.000	0.000	0.000	0.000
149	A	160	GLY	0	0.059	0.037	29.149	-0.200	-0.200	0.000	0.000	0.000	0.000
150	A	161	ASP	-1	-0.763	-0.880	28.091	-10.257	-10.257	0.000	0.000	0.000	0.000
151	A	162	LEU	0	-0.087	-0.035	22.644	-0.433	-0.433	0.000	0.000	0.000	0.000
152	A	163	VAL	0	-0.026	-0.026	25.294	-0.465	-0.465	0.000	0.000	0.000	0.000
153	A	164	GLU	-1	-0.841	-0.926	26.980	-10.030	-10.030	0.000	0.000	0.000	0.000
154	A	165	GLU	-1	-0.859	-0.903	22.569	-13.262	-13.262	0.000	0.000	0.000	0.000
155	A	166	PHE	0	-0.009	-0.018	19.636	-0.548	-0.548	0.000	0.000	0.000	0.000
156	A	167	HIS	0	0.048	0.053	23.275	-0.253	-0.253	0.000	0.000	0.000	0.000
157	A	168	LYS	1	0.847	0.920	24.330	11.768	11.768	0.000	0.000	0.000	0.000
158	A	169	ARG	1	0.675	0.808	18.085	14.835	14.835	0.000	0.000	0.000	0.000
159	A	170	GLY	0	-0.001	0.001	21.012	-0.364	-0.364	0.000	0.000	0.000	0.000
160	A	171	PHE	0	-0.057	-0.029	17.463	-0.009	-0.009	0.000	0.000	0.000	0.000
161	A	172	THR	0	0.019	0.021	23.505	0.356	0.356	0.000	0.000	0.000	0.000
162	A	173	THR	0	0.009	-0.042	25.333	-0.245	-0.245	0.000	0.000	0.000	0.000
163	A	174	PHE	0	-0.058	-0.037	26.527	0.403	0.403	0.000	0.000	0.000	0.000
164	A	175	ILE	0	0.052	0.041	27.773	-0.323	-0.323	0.000	0.000	0.000	0.000
165	A	176	VAL	0	-0.077	-0.034	29.413	0.302	0.302	0.000	0.000	0.000	0.000
166	A	177	THR	0	-0.013	-0.023	30.634	-0.115	-0.115	0.000	0.000	0.000	0.000
167	A	178	ASN	0	-0.043	-0.024	33.301	0.255	0.255	0.000	0.000	0.000	0.000
168	A	179	GLY	0	0.063	0.016	35.897	0.223	0.223	0.000	0.000	0.000	0.000
169	A	180	THR	0	-0.015	0.002	37.002	0.116	0.116	0.000	0.000	0.000	0.000
170	A	181	ILE	0	-0.032	-0.001	34.242	0.056	0.056	0.000	0.000	0.000	0.000
171	A	182	PRO	0	-0.011	0.001	37.832	-0.128	-0.128	0.000	0.000	0.000	0.000
172	A	183	GLU	-1	-0.702	-0.852	38.696	-7.606	-7.606	0.000	0.000	0.000	0.000
173	A	184	ARG	1	0.848	0.931	32.873	8.741	8.741	0.000	0.000	0.000	0.000
174	A	185	LEU	0	-0.038	-0.018	36.656	-0.149	-0.149	0.000	0.000	0.000	0.000
175	A	186	GLU	-1	-0.892	-0.961	38.125	-7.028	-7.028	0.000	0.000	0.000	0.000
176	A	187	GLU	-1	-0.903	-0.951	36.560	-8.296	-8.296	0.000	0.000	0.000	0.000
177	A	188	MET	0	-0.036	-0.020	32.674	-0.112	-0.112	0.000	0.000	0.000	0.000
178	A	189	ILE	0	0.013	0.016	36.522	-0.024	-0.024	0.000	0.000	0.000	0.000
179	A	190	LYS	1	0.913	0.967	39.793	7.701	7.701	0.000	0.000	0.000	0.000
180	A	191	GLU	-1	-0.982	-0.993	35.199	-8.725	-8.725	0.000	0.000	0.000	0.000
181	A	192	ASP	-1	-0.952	-0.972	36.849	-8.212	-8.212	0.000	0.000	0.000	0.000
182	A	193	LYS	1	0.787	0.902	32.142	9.199	9.199	0.000	0.000	0.000	0.000
183	A	194	LEU	0	0.005	-0.010	33.320	-0.138	-0.138	0.000	0.000	0.000	0.000
184	A	195	PRO	0	0.004	-0.002	30.586	-0.210	-0.210	0.000	0.000	0.000	0.000
185	A	196	THR	0	-0.003	0.014	29.779	0.139	0.139	0.000	0.000	0.000	0.000
186	A	197	GLN	0	0.009	0.004	31.473	0.306	0.306	0.000	0.000	0.000	0.000
187	A	198	LEU	0	0.039	0.022	32.039	-0.306	-0.306	0.000	0.000	0.000	0.000
188	A	199	TYR	0	-0.087	-0.049	31.244	0.108	0.108	0.000	0.000	0.000	0.000
189	A	200	VAL	0	0.071	0.048	34.519	-0.156	-0.156	0.000	0.000	0.000	0.000
190	A	201	SER	0	-0.101	-0.056	34.786	0.179	0.179	0.000	0.000	0.000	0.000
191	A	202	ILE	0	0.046	0.018	36.807	0.066	0.066	0.000	0.000	0.000	0.000
192	A	203	THR	0	-0.052	-0.045	37.680	0.022	0.022	0.000	0.000	0.000	0.000
193	A	204	ALA	0	0.026	0.012	40.817	0.058	0.058	0.000	0.000	0.000	0.000
194	A	205	PRO	0	-0.038	0.001	44.356	-0.014	-0.014	0.000	0.000	0.000	0.000
195	A	206	ASP	-1	-0.799	-0.881	47.696	-5.825	-5.825	0.000	0.000	0.000	0.000
196	A	207	ILE	0	0.106	0.047	48.011	-0.132	-0.132	0.000	0.000	0.000	0.000
197	A	208	GLU	-1	-0.864	-0.933	48.216	-5.835	-5.835	0.000	0.000	0.000	0.000
198	A	209	THR	0	-0.066	-0.077	44.979	-0.093	-0.093	0.000	0.000	0.000	0.000
199	A	210	TYR	0	-0.032	-0.026	40.947	-0.145	-0.145	0.000	0.000	0.000	0.000
200	A	211	ASN	0	0.030	-0.004	43.248	-0.273	-0.273	0.000	0.000	0.000	0.000
201	A	212	SER	0	-0.056	-0.024	43.822	-0.136	-0.136	0.000	0.000	0.000	0.000
202	A	213	VAL	0	0.010	0.010	40.365	-0.117	-0.117	0.000	0.000	0.000	0.000
203	A	214	ASN	0	0.003	-0.015	38.923	-0.335	-0.335	0.000	0.000	0.000	0.000
204	A	215	ILE	0	-0.024	0.002	38.714	-0.176	-0.176	0.000	0.000	0.000	0.000
205	A	216	PRO	0	-0.017	-0.011	39.460	-0.202	-0.202	0.000	0.000	0.000	0.000
206	A	217	MET	0	-0.053	-0.013	34.308	0.022	0.022	0.000	0.000	0.000	0.000
207	A	218	ILE	0	0.005	0.005	39.323	-0.029	-0.029	0.000	0.000	0.000	0.000
208	A	219	PRO	0	-0.022	-0.024	41.949	0.046	0.046	0.000	0.000	0.000	0.000
209	A	220	ASP	-1	-0.801	-0.882	44.137	-6.770	-6.770	0.000	0.000	0.000	0.000
210	A	221	GLY	0	0.051	0.007	42.432	-0.044	-0.044	0.000	0.000	0.000	0.000
211	A	222	TRP	0	0.008	0.009	43.119	-0.090	-0.090	0.000	0.000	0.000	0.000
212	A	223	GLU	-1	-0.854	-0.949	45.678	-6.228	-6.228	0.000	0.000	0.000	0.000
213	A	224	ARG	1	0.708	0.852	40.171	7.274	7.274	0.000	0.000	0.000	0.000
214	A	225	ILE	0	0.019	0.014	40.732	-0.059	-0.059	0.000	0.000	0.000	0.000
215	A	226	LEU	0	-0.062	-0.033	43.015	0.008	0.008	0.000	0.000	0.000	0.000
216	A	227	ARG	1	1.022	1.010	44.905	6.650	6.650	0.000	0.000	0.000	0.000
217	A	228	PHE	0	0.009	0.003	36.774	-0.040	-0.040	0.000	0.000	0.000	0.000
218	A	229	LEU	0	-0.056	-0.046	42.436	-0.027	-0.027	0.000	0.000	0.000	0.000
219	A	230	GLU	-1	-0.842	-0.905	44.085	-6.121	-6.121	0.000	0.000	0.000	0.000
220	A	231	LEU	0	-0.023	-0.002	42.266	0.040	0.040	0.000	0.000	0.000	0.000
221	A	232	MET	0	-0.047	-0.026	38.988	-0.125	-0.125	0.000	0.000	0.000	0.000
222	A	233	ARG	1	0.928	0.977	42.757	6.041	6.041	0.000	0.000	0.000	0.000
223	A	234	ASP	-1	-0.940	-0.964	45.936	-6.274	-6.274	0.000	0.000	0.000	0.000
224	A	235	LEU	0	-0.031	0.002	38.208	-0.086	-0.086	0.000	0.000	0.000	0.000
225	A	236	PRO	0	0.030	0.021	40.259	-0.008	-0.008	0.000	0.000	0.000	0.000
226	A	237	THR	0	-0.054	-0.049	34.984	-0.189	-0.189	0.000	0.000	0.000	0.000
227	A	238	ARG	1	0.755	0.870	34.486	8.269	8.269	0.000	0.000	0.000	0.000
228	A	239	THR	0	0.058	0.036	36.502	-0.150	-0.150	0.000	0.000	0.000	0.000
229	A	240	VAL	0	-0.035	-0.023	35.475	0.105	0.105	0.000	0.000	0.000	0.000
230	A	241	VAL	0	0.060	0.040	38.257	-0.073	-0.073	0.000	0.000	0.000	0.000
231	A	242	ARG	1	0.821	0.904	31.012	8.567	8.567	0.000	0.000	0.000	0.000
232	A	243	LEU	0	0.028	0.017	38.091	-0.016	-0.016	0.000	0.000	0.000	0.000
233	A	244	THR	0	-0.047	-0.016	35.513	-0.115	-0.115	0.000	0.000	0.000	0.000
234	A	245	LEU	0	-0.032	-0.023	38.168	0.083	0.083	0.000	0.000	0.000	0.000
235	A	246	VAL	0	0.041	0.002	38.880	-0.118	-0.118	0.000	0.000	0.000	0.000
236	A	247	LYS	1	0.984	0.975	41.428	6.261	6.261	0.000	0.000	0.000	0.000
237	A	248	GLY	0	-0.023	-0.016	44.412	-0.042	-0.042	0.000	0.000	0.000	0.000
238	A	249	GLU	-1	-0.931	-0.946	42.476	-6.480	-6.480	0.000	0.000	0.000	0.000
239	A	250	ASN	0	-0.003	-0.009	40.986	0.121	0.121	0.000	0.000	0.000	0.000
240	A	251	MET	0	-0.050	-0.004	44.578	-0.023	-0.023	0.000	0.000	0.000	0.000
241	A	252	HIS	1	0.889	0.942	46.755	6.084	6.084	0.000	0.000	0.000	0.000
242	A	253	SER	0	0.026	0.013	49.355	-0.099	-0.099	0.000	0.000	0.000	0.000
243	A	254	PRO	0	0.065	0.046	49.457	-0.078	-0.078	0.000	0.000	0.000	0.000
244	A	255	GLU	-1	-0.777	-0.909	50.509	-5.578	-5.578	0.000	0.000	0.000	0.000
245	A	256	LYS	1	0.873	0.935	51.044	5.554	5.554	0.000	0.000	0.000	0.000
246	A	257	TYR	0	0.017	-0.005	44.087	-0.093	-0.093	0.000	0.000	0.000	0.000
247	A	258	ALA	0	0.029	0.018	47.859	-0.090	-0.090	0.000	0.000	0.000	0.000
248	A	259	LYS	1	0.937	0.971	49.818	5.448	5.448	0.000	0.000	0.000	0.000
249	A	260	LEU	0	-0.009	0.006	45.754	-0.017	-0.017	0.000	0.000	0.000	0.000
250	A	261	ILE	0	0.032	0.007	44.562	-0.083	-0.083	0.000	0.000	0.000	0.000
251	A	262	LEU	0	-0.018	-0.024	46.514	-0.053	-0.053	0.000	0.000	0.000	0.000
252	A	263	LYS	1	0.725	0.855	47.793	6.114	6.114	0.000	0.000	0.000	0.000
253	A	264	ALA	0	0.043	0.020	43.699	-0.018	-0.018	0.000	0.000	0.000	0.000
254	A	265	ARG	1	0.885	0.965	45.452	5.935	5.935	0.000	0.000	0.000	0.000
255	A	266	PRO	0	0.016	0.022	41.580	-0.049	-0.049	0.000	0.000	0.000	0.000
256	A	267	MET	0	0.022	0.046	39.800	0.097	0.097	0.000	0.000	0.000	0.000
257	A	268	PHE	0	-0.001	-0.008	37.811	0.081	0.081	0.000	0.000	0.000	0.000
258	A	269	VAL	0	0.031	0.020	40.879	-0.064	-0.064	0.000	0.000	0.000	0.000
259	A	270	GLU	-1	-0.769	-0.849	35.161	-8.214	-8.214	0.000	0.000	0.000	0.000
260	A	271	ALA	0	0.028	0.033	39.470	0.008	0.008	0.000	0.000	0.000	0.000
261	A	272	LYS	1	0.937	0.945	31.327	8.524	8.524	0.000	0.000	0.000	0.000
262	A	273	ALA	0	0.040	0.039	37.742	0.048	0.048	0.000	0.000	0.000	0.000
263	A	274	TYR	0	0.005	0.010	33.966	-0.296	-0.296	0.000	0.000	0.000	0.000
264	A	275	MET	0	-0.048	-0.055	33.114	0.068	0.068	0.000	0.000	0.000	0.000
265	A	276	PHE	0	-0.045	-0.029	27.523	-0.011	-0.011	0.000	0.000	0.000	0.000
266	A	277	VAL	0	0.008	0.018	25.493	-0.234	-0.234	0.000	0.000	0.000	0.000
267	A	278	GLY	0	0.017	0.009	26.981	-0.277	-0.277	0.000	0.000	0.000	0.000
268	A	279	TYR	0	0.043	0.019	29.244	0.149	0.149	0.000	0.000	0.000	0.000
269	A	280	SER	0	-0.003	0.011	31.254	0.356	0.356	0.000	0.000	0.000	0.000
270	A	281	ARG	1	0.888	0.923	32.664	7.422	7.422	0.000	0.000	0.000	0.000
271	A	282	ASN	0	0.077	0.051	33.834	0.266	0.266	0.000	0.000	0.000	0.000
272	A	283	ARG	1	1.017	1.028	36.335	6.864	6.864	0.000	0.000	0.000	0.000
273	A	284	LEU	0	-0.013	-0.018	36.756	0.155	0.155	0.000	0.000	0.000	0.000
274	A	285	THR	0	0.014	0.012	37.938	-0.188	-0.188	0.000	0.000	0.000	0.000
275	A	286	ILE	0	0.018	-0.016	36.349	-0.124	-0.124	0.000	0.000	0.000	0.000
276	A	287	ASN	0	-0.054	-0.037	39.149	-0.019	-0.019	0.000	0.000	0.000	0.000
277	A	288	ASN	0	0.057	0.044	40.094	0.052	0.052	0.000	0.000	0.000	0.000
278	A	289	MET	0	-0.059	-0.002	34.895	-0.026	-0.026	0.000	0.000	0.000	0.000
279	A	290	PRO	0	-0.019	0.017	39.822	0.102	0.102	0.000	0.000	0.000	0.000
280	A	291	SER	0	0.020	0.001	40.822	-0.200	-0.200	0.000	0.000	0.000	0.000
281	A	292	HIS	0	0.032	-0.009	40.843	-0.097	-0.097	0.000	0.000	0.000	0.000
282	A	293	GLN	0	0.047	0.022	42.310	-0.063	-0.063	0.000	0.000	0.000	0.000
283	A	294	ASP	-1	-0.767	-0.867	44.592	-6.187	-6.187	0.000	0.000	0.000	0.000
284	A	295	ILE	0	-0.081	-0.034	40.744	0.048	0.048	0.000	0.000	0.000	0.000
285	A	296	ARG	1	0.920	0.968	44.148	6.383	6.383	0.000	0.000	0.000	0.000
286	A	297	GLU	-1	-0.876	-0.927	46.279	-5.701	-5.701	0.000	0.000	0.000	0.000
287	A	298	PHE	0	-0.025	-0.016	45.409	0.074	0.074	0.000	0.000	0.000	0.000
288	A	299	ALA	0	0.008	-0.006	45.130	0.035	0.035	0.000	0.000	0.000	0.000
289	A	300	GLU	-1	-0.973	-0.989	47.012	-5.643	-5.643	0.000	0.000	0.000	0.000
290	A	301	ALA	0	0.019	-0.012	50.553	0.088	0.088	0.000	0.000	0.000	0.000
291	A	302	LEU	0	-0.041	-0.029	45.836	0.062	0.062	0.000	0.000	0.000	0.000
292	A	303	VAL	0	-0.004	0.003	49.125	0.056	0.056	0.000	0.000	0.000	0.000
293	A	304	LYS	1	0.872	0.962	50.557	5.658	5.658	0.000	0.000	0.000	0.000
294	A	305	HIS	0	-0.041	-0.017	52.682	0.104	0.104	0.000	0.000	0.000	0.000
295	A	306	LEU	0	-0.064	-0.018	47.858	-0.039	-0.039	0.000	0.000	0.000	0.000
296	A	307	PRO	0	0.017	0.004	52.054	-0.020	-0.020	0.000	0.000	0.000	0.000
297	A	308	GLY	0	0.011	0.006	52.533	-0.068	-0.068	0.000	0.000	0.000	0.000
298	A	309	TYR	0	-0.048	-0.023	45.359	-0.092	-0.092	0.000	0.000	0.000	0.000
299	A	310	HIS	1	0.866	0.914	46.539	6.336	6.336	0.000	0.000	0.000	0.000
300	A	311	ILE	0	-0.023	-0.029	45.398	-0.147	-0.147	0.000	0.000	0.000	0.000
301	A	312	GLU	-1	-0.806	-0.907	42.117	-6.589	-6.589	0.000	0.000	0.000	0.000
302	A	313	ASP	-1	-0.794	-0.881	39.965	-7.210	-7.210	0.000	0.000	0.000	0.000
303	A	314	GLU	-1	-0.885	-0.930	40.288	-6.568	-6.568	0.000	0.000	0.000	0.000
304	A	315	TYR	0	-0.049	-0.046	32.407	-0.107	-0.107	0.000	0.000	0.000	0.000
305	A	316	GLU	-1	-0.831	-0.920	37.345	-6.933	-6.933	0.000	0.000	0.000	0.000
306	A	317	PRO	0	-0.038	-0.003	34.067	-0.063	-0.063	0.000	0.000	0.000	0.000
307	A	318	SER	0	-0.125	-0.069	32.726	-0.235	-0.235	0.000	0.000	0.000	0.000
308	A	319	ARG	1	0.872	0.904	34.814	7.224	7.224	0.000	0.000	0.000	0.000
309	A	320	VAL	0	-0.003	-0.007	35.273	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	321	VAL	0	0.022	0.003	38.406	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	322	LEU	0	-0.038	-0.017	38.564	-0.088	-0.088	0.000	0.000	0.000	0.000
312	A	323	ILE	0	-0.009	0.005	41.069	0.148	0.148	0.000	0.000	0.000	0.000
313	A	324	MET	0	-0.015	-0.006	42.548	-0.250	-0.250	0.000	0.000	0.000	0.000
314	A	325	ARG	1	0.841	0.895	44.235	6.727	6.727	0.000	0.000	0.000	0.000
315	A	326	ASP	-1	-0.830	-0.931	46.565	-5.957	-5.957	0.000	0.000	0.000	0.000
316	A	327	ASP	-1	-0.888	-0.903	47.793	-6.263	-6.263	0.000	0.000	0.000	0.000
317	A	328	VAL	0	-0.048	-0.007	42.022	-0.093	-0.093	0.000	0.000	0.000	0.000
318	A	329	ASP	-1	-0.806	-0.915	43.813	-6.544	-6.544	0.000	0.000	0.000	0.000
319	A	330	PRO	0	-0.017	-0.010	42.661	-0.223	-0.223	0.000	0.000	0.000	0.000
320	A	331	GLN	0	-0.038	-0.036	41.461	-0.108	-0.108	0.000	0.000	0.000	0.000
321	A	332	GLY	0	0.039	0.045	41.226	-0.074	-0.074	0.000	0.000	0.000	0.000
322	A	333	THR	0	-0.083	-0.068	36.132	-0.196	-0.196	0.000	0.000	0.000	0.000
323	A	334	GLY	0	-0.066	-0.041	36.609	0.096	0.096	0.000	0.000	0.000	0.000
324	A	335	VAL	0	0.038	-0.001	37.575	-0.028	-0.028	0.000	0.000	0.000	0.000
325	A	336	GLU	-1	-0.874	-0.925	39.695	-6.656	-6.656	0.000	0.000	0.000	0.000
326	A	337	GLY	0	0.007	0.021	40.421	0.163	0.163	0.000	0.000	0.000	0.000
327	A	338	ARG	1	0.824	0.867	37.711	7.145	7.145	0.000	0.000	0.000	0.000
328	A	339	PHE	0	-0.054	-0.023	34.808	-0.267	-0.267	0.000	0.000	0.000	0.000
329	A	340	ILE	0	0.001	0.016	29.904	0.077	0.077	0.000	0.000	0.000	0.000
330	A	341	LYS	1	0.942	0.964	32.561	8.132	8.132	0.000	0.000	0.000	0.000
331	A	342	HIS	0	0.040	0.025	29.584	-0.524	-0.524	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:11:LYS)