FMO DATABASE

FMODB ID: 14K9Z

Calculation Name: 2PSB-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2PSB

Chain ID: A

ChEMBL ID:

UniProt ID: O34968

Base Structure: X-ray

Registration Date: 2023-06-20

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	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	296
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4402727.09736
FMO2-HF: Nuclear repulsion	4288403.653208
FMO2-HF: Total energy	-114323.444152
FMO2-MP2: Total energy	-114664.161323

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:13:LYS)

Summations of interaction energy for fragment #1(A:13: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.
-17.896	-15.49	11.826	-6.138	-8.093	0.02

Interaction energy analysis for fragmet #1(A:13:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.992 / q_NPA : 0.990

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	15	LYS	1	0.925	0.947	3.786	22.750	23.926	-0.005	-0.610	-0.560	0.001
4	A	16	ALA	0	0.069	0.046	6.521	-0.774	-0.774	0.000	0.000	0.000	0.000
5	A	17	PRO	0	0.014	0.004	8.845	1.781	1.781	0.000	0.000	0.000	0.000
6	A	18	LEU	0	0.048	0.019	11.937	1.044	1.044	0.000	0.000	0.000	0.000
7	A	19	THR	0	-0.030	-0.021	10.960	0.529	0.529	0.000	0.000	0.000	0.000
8	A	20	GLY	0	0.057	0.038	10.605	0.589	0.589	0.000	0.000	0.000	0.000
9	A	21	LEU	0	0.018	0.003	8.511	-0.771	-0.771	0.000	0.000	0.000	0.000
10	A	22	LYS	1	0.835	0.902	2.037	13.175	10.086	10.081	-3.478	-3.514	0.040
11	A	23	THR	0	0.035	0.016	3.971	3.388	3.681	-0.001	-0.050	-0.242	0.000
12	A	24	GLU	-1	-0.845	-0.921	2.715	-50.936	-48.675	0.999	-1.311	-1.949	-0.014
13	A	25	GLN	0	-0.049	-0.044	2.353	-2.115	-0.617	0.749	-0.607	-1.639	-0.006
14	A	26	LYS	1	0.892	0.937	4.090	39.937	40.204	0.003	-0.082	-0.189	-0.001
15	A	27	VAL	0	-0.032	-0.006	6.939	4.207	4.207	0.000	0.000	0.000	0.000
16	A	28	THR	0	0.008	0.000	6.347	0.718	0.718	0.000	0.000	0.000	0.000
17	A	29	GLU	-1	-0.781	-0.869	8.552	-28.888	-28.888	0.000	0.000	0.000	0.000
18	A	30	ARG	1	0.797	0.914	11.058	24.395	24.395	0.000	0.000	0.000	0.000
19	A	31	ARG	1	0.805	0.900	13.352	14.202	14.202	0.000	0.000	0.000	0.000
20	A	32	PRO	0	-0.010	-0.007	16.208	-0.067	-0.067	0.000	0.000	0.000	0.000
21	A	33	VAL	0	-0.017	0.001	17.850	0.607	0.607	0.000	0.000	0.000	0.000
22	A	34	ALA	0	-0.003	0.004	20.843	-0.202	-0.202	0.000	0.000	0.000	0.000
23	A	35	VAL	0	0.006	0.000	23.611	0.408	0.408	0.000	0.000	0.000	0.000
24	A	36	VAL	0	0.002	0.002	26.267	0.063	0.063	0.000	0.000	0.000	0.000
25	A	37	VAL	0	-0.024	-0.004	27.256	0.212	0.212	0.000	0.000	0.000	0.000
26	A	38	ASN	0	-0.019	-0.032	30.289	0.266	0.266	0.000	0.000	0.000	0.000
27	A	39	ASN	0	0.048	0.038	32.795	-0.184	-0.184	0.000	0.000	0.000	0.000
28	A	40	HIS	0	0.077	0.045	34.688	0.097	0.097	0.000	0.000	0.000	0.000
29	A	41	PRO	0	0.053	0.011	37.335	-0.159	-0.159	0.000	0.000	0.000	0.000
30	A	42	LYS	1	0.906	0.943	38.246	7.075	7.075	0.000	0.000	0.000	0.000
31	A	43	ALA	0	-0.016	0.001	34.544	-0.027	-0.027	0.000	0.000	0.000	0.000
32	A	44	ARG	1	0.775	0.907	33.513	8.012	8.012	0.000	0.000	0.000	0.000
33	A	45	PRO	0	-0.010	0.004	30.774	0.249	0.249	0.000	0.000	0.000	0.000
34	A	46	GLN	0	0.023	-0.016	29.226	-0.017	-0.017	0.000	0.000	0.000	0.000
35	A	47	SER	0	-0.044	-0.037	27.366	0.009	0.009	0.000	0.000	0.000	0.000
36	A	48	GLY	0	0.031	-0.005	23.213	-0.083	-0.083	0.000	0.000	0.000	0.000
37	A	49	LEU	0	-0.002	-0.009	22.126	-0.633	-0.633	0.000	0.000	0.000	0.000
38	A	50	SER	0	-0.069	-0.057	20.409	-0.321	-0.321	0.000	0.000	0.000	0.000
39	A	51	LYS	1	0.851	0.929	17.726	13.541	13.541	0.000	0.000	0.000	0.000
40	A	52	ALA	0	0.032	0.025	17.345	-0.901	-0.901	0.000	0.000	0.000	0.000
41	A	53	ASP	-1	-0.787	-0.848	14.713	-19.345	-19.345	0.000	0.000	0.000	0.000
42	A	54	ILE	0	0.041	0.019	17.431	0.262	0.262	0.000	0.000	0.000	0.000
43	A	55	VAL	0	-0.024	-0.002	20.594	0.034	0.034	0.000	0.000	0.000	0.000
44	A	56	ILE	0	0.021	0.007	24.033	0.156	0.156	0.000	0.000	0.000	0.000
45	A	57	GLU	-1	-0.757	-0.851	27.299	-9.004	-9.004	0.000	0.000	0.000	0.000
46	A	58	ALA	0	0.044	0.029	30.676	0.039	0.039	0.000	0.000	0.000	0.000
47	A	59	LEU	0	0.032	0.018	33.947	0.029	0.029	0.000	0.000	0.000	0.000
48	A	60	ALA	0	-0.004	0.022	36.169	-0.119	-0.119	0.000	0.000	0.000	0.000
49	A	61	GLU	-1	-0.751	-0.836	38.256	-7.817	-7.817	0.000	0.000	0.000	0.000
50	A	62	GLY	0	0.026	0.025	41.436	0.053	0.053	0.000	0.000	0.000	0.000
51	A	63	GLN	0	0.016	0.009	42.481	-0.063	-0.063	0.000	0.000	0.000	0.000
52	A	64	ILE	0	-0.043	-0.008	38.546	-0.093	-0.093	0.000	0.000	0.000	0.000
53	A	65	THR	0	0.002	-0.010	34.695	0.048	0.048	0.000	0.000	0.000	0.000
54	A	66	ARG	1	0.707	0.830	32.534	8.657	8.657	0.000	0.000	0.000	0.000
55	A	67	PHE	0	0.025	0.007	28.192	-0.050	-0.050	0.000	0.000	0.000	0.000
56	A	68	LEU	0	-0.009	0.009	25.682	0.124	0.124	0.000	0.000	0.000	0.000
57	A	69	ALA	0	0.015	0.008	23.616	-0.213	-0.213	0.000	0.000	0.000	0.000
58	A	70	ILE	0	0.024	0.008	19.298	-0.046	-0.046	0.000	0.000	0.000	0.000
59	A	71	PHE	0	0.006	0.000	17.726	-0.275	-0.275	0.000	0.000	0.000	0.000
60	A	72	GLN	0	-0.005	-0.023	11.114	-0.435	-0.435	0.000	0.000	0.000	0.000
61	A	73	SER	0	0.007	-0.030	10.674	-1.756	-1.756	0.000	0.000	0.000	0.000
62	A	74	GLN	0	-0.054	-0.035	11.507	-0.677	-0.677	0.000	0.000	0.000	0.000
63	A	75	MET	0	-0.015	-0.001	14.349	0.789	0.789	0.000	0.000	0.000	0.000
64	A	76	PRO	0	-0.035	0.001	17.434	-0.141	-0.141	0.000	0.000	0.000	0.000
65	A	77	GLU	-1	-0.913	-0.951	19.720	-14.922	-14.922	0.000	0.000	0.000	0.000
66	A	78	THR	0	-0.062	-0.064	22.596	0.403	0.403	0.000	0.000	0.000	0.000
67	A	79	VAL	0	-0.007	-0.015	24.585	-0.230	-0.230	0.000	0.000	0.000	0.000
68	A	80	GLY	0	0.015	0.012	26.607	0.276	0.276	0.000	0.000	0.000	0.000
69	A	81	PRO	0	0.007	-0.003	29.941	-0.107	-0.107	0.000	0.000	0.000	0.000
70	A	82	VAL	0	-0.011	0.018	29.514	-0.036	-0.036	0.000	0.000	0.000	0.000
71	A	83	ARG	1	0.780	0.861	32.028	8.460	8.460	0.000	0.000	0.000	0.000
72	A	84	SER	0	-0.033	-0.008	33.634	-0.131	-0.131	0.000	0.000	0.000	0.000
73	A	85	ALA	0	0.021	0.014	33.395	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	86	ARG	1	0.820	0.889	33.874	8.411	8.411	0.000	0.000	0.000	0.000
75	A	87	GLU	-1	-0.672	-0.805	33.716	-8.409	-8.409	0.000	0.000	0.000	0.000
76	A	88	TYR	0	0.034	0.006	33.085	-0.240	-0.240	0.000	0.000	0.000	0.000
77	A	89	PHE	0	-0.019	-0.022	30.030	-0.279	-0.279	0.000	0.000	0.000	0.000
78	A	90	VAL	0	-0.013	-0.003	28.925	-0.429	-0.429	0.000	0.000	0.000	0.000
79	A	91	THR	0	-0.010	-0.019	28.819	-0.344	-0.344	0.000	0.000	0.000	0.000
80	A	92	LEU	0	0.004	-0.008	26.696	-0.332	-0.332	0.000	0.000	0.000	0.000
81	A	93	SER	0	0.000	0.006	24.691	-0.603	-0.603	0.000	0.000	0.000	0.000
82	A	94	ASN	0	0.019	-0.002	23.748	-0.811	-0.811	0.000	0.000	0.000	0.000
83	A	95	GLY	0	0.024	0.044	24.018	-0.257	-0.257	0.000	0.000	0.000	0.000
84	A	96	PHE	0	-0.099	-0.060	18.677	-0.619	-0.619	0.000	0.000	0.000	0.000
85	A	97	ASP	-1	-0.789	-0.873	19.701	-14.515	-14.515	0.000	0.000	0.000	0.000
86	A	98	SER	0	-0.058	-0.029	20.966	-0.645	-0.645	0.000	0.000	0.000	0.000
87	A	99	ILE	0	-0.001	0.008	21.423	0.616	0.616	0.000	0.000	0.000	0.000
88	A	100	PHE	0	0.033	0.014	23.791	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	101	VAL	0	-0.005	-0.014	25.372	0.311	0.311	0.000	0.000	0.000	0.000
90	A	102	HIS	0	-0.023	-0.019	28.158	-0.046	-0.046	0.000	0.000	0.000	0.000
91	A	103	HIS	0	0.064	0.048	31.611	-0.174	-0.174	0.000	0.000	0.000	0.000
92	A	104	GLY	0	0.016	0.026	35.131	0.256	0.256	0.000	0.000	0.000	0.000
93	A	105	TRP	0	0.014	-0.002	35.908	-0.329	-0.329	0.000	0.000	0.000	0.000
94	A	106	SER	0	-0.013	-0.025	38.161	0.166	0.166	0.000	0.000	0.000	0.000
95	A	107	PRO	0	0.013	-0.006	40.222	-0.142	-0.142	0.000	0.000	0.000	0.000
96	A	108	GLY	0	0.060	0.040	40.764	0.004	0.004	0.000	0.000	0.000	0.000
97	A	109	ALA	0	-0.003	-0.006	35.915	-0.128	-0.128	0.000	0.000	0.000	0.000
98	A	110	LYS	1	0.782	0.885	36.633	7.343	7.343	0.000	0.000	0.000	0.000
99	A	111	LYS	1	0.949	0.979	38.507	7.369	7.369	0.000	0.000	0.000	0.000
100	A	112	GLN	0	0.029	0.025	34.438	-0.028	-0.028	0.000	0.000	0.000	0.000
101	A	113	LEU	0	0.000	-0.009	31.597	-0.159	-0.159	0.000	0.000	0.000	0.000
102	A	114	GLU	-1	-0.811	-0.896	35.032	-7.810	-7.810	0.000	0.000	0.000	0.000
103	A	115	SER	0	-0.097	-0.055	37.338	0.168	0.168	0.000	0.000	0.000	0.000
104	A	116	GLY	0	0.003	0.005	33.611	-0.065	-0.065	0.000	0.000	0.000	0.000
105	A	117	ALA	0	-0.042	-0.011	31.902	-0.279	-0.279	0.000	0.000	0.000	0.000
106	A	118	ALA	0	0.043	0.022	27.856	-0.297	-0.297	0.000	0.000	0.000	0.000
107	A	119	ASP	-1	-0.767	-0.853	25.413	-11.971	-11.971	0.000	0.000	0.000	0.000
108	A	120	TYR	0	-0.015	-0.004	27.079	-0.265	-0.265	0.000	0.000	0.000	0.000
109	A	121	MET	0	-0.017	0.017	25.363	0.097	0.097	0.000	0.000	0.000	0.000
110	A	122	ASN	0	0.069	0.034	30.269	-0.023	-0.023	0.000	0.000	0.000	0.000
111	A	123	GLY	0	0.046	0.000	33.588	0.043	0.043	0.000	0.000	0.000	0.000
112	A	124	LEU	0	-0.083	-0.056	34.394	0.174	0.174	0.000	0.000	0.000	0.000
113	A	125	ASP	-1	-0.865	-0.912	34.499	-8.918	-8.918	0.000	0.000	0.000	0.000
114	A	126	PHE	0	-0.016	-0.021	31.174	-0.093	-0.093	0.000	0.000	0.000	0.000
115	A	127	ASP	-1	-0.807	-0.873	35.189	-8.392	-8.392	0.000	0.000	0.000	0.000
116	A	128	GLY	0	-0.003	0.009	36.461	0.257	0.257	0.000	0.000	0.000	0.000
117	A	129	SER	0	-0.048	-0.024	34.508	-0.009	-0.009	0.000	0.000	0.000	0.000
118	A	130	LEU	0	-0.028	0.000	28.893	-0.187	-0.187	0.000	0.000	0.000	0.000
119	A	131	PHE	0	0.005	0.019	30.088	-0.369	-0.369	0.000	0.000	0.000	0.000
120	A	132	TRP	0	0.021	0.018	28.052	0.212	0.212	0.000	0.000	0.000	0.000
121	A	133	ARG	1	0.756	0.830	34.685	8.192	8.192	0.000	0.000	0.000	0.000
122	A	134	ALA	0	-0.002	0.005	35.288	0.007	0.007	0.000	0.000	0.000	0.000
123	A	135	ASP	-1	-0.836	-0.917	36.982	-7.987	-7.987	0.000	0.000	0.000	0.000
124	A	136	PHE	0	-0.017	-0.008	33.899	0.243	0.243	0.000	0.000	0.000	0.000
125	A	137	SER	0	-0.031	-0.036	38.412	0.000	0.000	0.000	0.000	0.000	0.000
126	A	138	LYS	1	0.961	0.987	40.517	6.672	6.672	0.000	0.000	0.000	0.000
127	A	139	PRO	0	0.021	0.025	41.109	-0.117	-0.117	0.000	0.000	0.000	0.000
128	A	140	PRO	0	-0.043	-0.025	40.257	0.176	0.176	0.000	0.000	0.000	0.000
129	A	141	HIS	0	0.005	-0.011	37.937	-0.373	-0.373	0.000	0.000	0.000	0.000
130	A	142	ASN	0	0.060	0.025	36.760	-0.151	-0.151	0.000	0.000	0.000	0.000
131	A	143	SER	0	-0.009	-0.008	35.000	-0.058	-0.058	0.000	0.000	0.000	0.000
132	A	144	TYR	0	0.028	0.009	29.848	0.031	0.031	0.000	0.000	0.000	0.000
133	A	145	THR	0	0.047	0.018	26.780	-0.031	-0.031	0.000	0.000	0.000	0.000
134	A	146	SER	0	0.084	0.034	24.525	-0.140	-0.140	0.000	0.000	0.000	0.000
135	A	147	TYR	0	0.040	0.016	16.338	-0.567	-0.567	0.000	0.000	0.000	0.000
136	A	148	ASP	-1	-0.836	-0.913	21.738	-14.290	-14.290	0.000	0.000	0.000	0.000
137	A	149	TYR	0	-0.002	-0.001	22.828	0.063	0.063	0.000	0.000	0.000	0.000
138	A	150	ILE	0	0.027	0.009	22.478	0.198	0.198	0.000	0.000	0.000	0.000
139	A	151	LYS	1	0.842	0.916	18.585	15.998	15.998	0.000	0.000	0.000	0.000
140	A	152	LYS	1	0.807	0.895	22.806	13.560	13.560	0.000	0.000	0.000	0.000
141	A	153	ALA	0	0.034	0.012	26.242	0.314	0.314	0.000	0.000	0.000	0.000
142	A	154	ALA	0	-0.018	-0.010	23.631	0.264	0.264	0.000	0.000	0.000	0.000
143	A	155	GLU	-1	-0.839	-0.927	22.822	-13.547	-13.547	0.000	0.000	0.000	0.000
144	A	156	GLN	0	-0.036	-0.020	25.683	0.374	0.374	0.000	0.000	0.000	0.000
145	A	157	LYS	1	0.834	0.915	28.736	10.180	10.180	0.000	0.000	0.000	0.000
146	A	158	GLY	0	0.002	0.024	26.786	0.179	0.179	0.000	0.000	0.000	0.000
147	A	159	TYR	0	-0.083	-0.057	24.331	-0.217	-0.217	0.000	0.000	0.000	0.000
148	A	160	LYN	0	0.021	0.001	19.986	-0.702	-0.702	0.000	0.000	0.000	0.000
149	A	161	LEU	0	0.010	-0.013	18.313	-0.324	-0.324	0.000	0.000	0.000	0.000
150	A	162	LYS	1	0.773	0.874	10.812	25.660	25.660	0.000	0.000	0.000	0.000
151	A	163	GLN	0	-0.040	-0.042	14.680	0.912	0.912	0.000	0.000	0.000	0.000
152	A	164	GLU	-1	-0.945	-0.956	10.909	-26.812	-26.812	0.000	0.000	0.000	0.000
153	A	165	THR	0	0.003	-0.003	13.498	1.599	1.599	0.000	0.000	0.000	0.000
154	A	166	ASN	0	-0.015	-0.007	14.012	-1.050	-1.050	0.000	0.000	0.000	0.000
155	A	167	PRO	0	-0.003	0.004	12.532	0.399	0.399	0.000	0.000	0.000	0.000
156	A	168	LEU	0	0.033	0.022	14.538	1.160	1.160	0.000	0.000	0.000	0.000
157	A	169	LEU	0	-0.020	0.005	15.858	-0.816	-0.816	0.000	0.000	0.000	0.000
158	A	170	PHE	0	-0.009	-0.009	13.858	0.133	0.133	0.000	0.000	0.000	0.000
159	A	171	GLN	0	-0.005	0.000	16.231	0.249	0.249	0.000	0.000	0.000	0.000
160	A	172	THR	0	-0.021	-0.027	14.451	-0.873	-0.873	0.000	0.000	0.000	0.000
161	A	173	SER	0	-0.030	-0.006	15.897	0.472	0.472	0.000	0.000	0.000	0.000
162	A	174	ASP	-1	-0.755	-0.875	18.135	-11.106	-11.106	0.000	0.000	0.000	0.000
163	A	175	ALA	0	-0.024	0.004	21.184	0.037	0.037	0.000	0.000	0.000	0.000
164	A	176	LYS	1	0.799	0.868	23.523	10.834	10.834	0.000	0.000	0.000	0.000
165	A	177	PRO	0	-0.011	0.005	25.126	-0.267	-0.267	0.000	0.000	0.000	0.000
166	A	178	ALA	0	0.017	0.003	25.465	0.103	0.103	0.000	0.000	0.000	0.000
167	A	179	ASN	0	-0.051	-0.029	26.922	-0.292	-0.292	0.000	0.000	0.000	0.000
168	A	180	GLU	-1	-0.887	-0.933	28.380	-8.711	-8.711	0.000	0.000	0.000	0.000
169	A	181	SER	0	0.020	-0.006	29.091	-0.340	-0.340	0.000	0.000	0.000	0.000
170	A	182	TYR	0	-0.087	-0.039	30.350	0.487	0.487	0.000	0.000	0.000	0.000
171	A	183	ASN	0	0.004	0.007	30.522	-0.486	-0.486	0.000	0.000	0.000	0.000
172	A	184	VAL	0	-0.008	-0.003	30.624	0.186	0.186	0.000	0.000	0.000	0.000
173	A	185	ARG	1	0.803	0.883	33.399	8.033	8.033	0.000	0.000	0.000	0.000
174	A	186	VAL	0	0.040	0.008	33.492	-0.006	-0.006	0.000	0.000	0.000	0.000
175	A	187	ASP	-1	-0.800	-0.895	36.497	-7.232	-7.232	0.000	0.000	0.000	0.000
176	A	188	TYR	0	-0.043	-0.028	33.872	-0.039	-0.039	0.000	0.000	0.000	0.000
177	A	189	GLY	0	-0.026	-0.013	39.756	0.082	0.082	0.000	0.000	0.000	0.000
178	A	190	THR	0	-0.002	-0.010	43.266	0.063	0.063	0.000	0.000	0.000	0.000
179	A	191	ASN	0	0.001	-0.010	46.872	-0.071	-0.071	0.000	0.000	0.000	0.000
180	A	192	ASN	0	-0.019	-0.004	49.745	0.037	0.037	0.000	0.000	0.000	0.000
181	A	193	VAL	0	-0.062	-0.022	45.645	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	194	THR	0	0.002	0.015	42.974	-0.064	-0.064	0.000	0.000	0.000	0.000
183	A	195	ASN	0	-0.029	-0.032	37.379	-0.090	-0.090	0.000	0.000	0.000	0.000
184	A	196	LEU	0	0.044	0.043	37.777	-0.140	-0.140	0.000	0.000	0.000	0.000
185	A	197	VAL	0	-0.028	-0.017	32.033	-0.148	-0.148	0.000	0.000	0.000	0.000
186	A	198	GLU	-1	-0.818	-0.882	33.212	-7.856	-7.856	0.000	0.000	0.000	0.000
187	A	199	TYR	0	-0.024	-0.032	27.073	-0.395	-0.395	0.000	0.000	0.000	0.000
188	A	200	ASN	0	-0.002	0.004	29.270	0.421	0.421	0.000	0.000	0.000	0.000
189	A	201	TYR	0	0.052	0.026	23.211	-0.388	-0.388	0.000	0.000	0.000	0.000
190	A	202	ASP	-1	-0.829	-0.903	24.940	-9.869	-9.869	0.000	0.000	0.000	0.000
191	A	203	LYN	0	0.036	0.010	24.781	-0.312	-0.312	0.000	0.000	0.000	0.000
192	A	204	LYS	1	0.814	0.891	24.975	9.151	9.151	0.000	0.000	0.000	0.000
193	A	205	ALA	0	-0.026	-0.010	21.859	-0.279	-0.279	0.000	0.000	0.000	0.000
194	A	206	GLU	-1	-0.962	-0.962	19.463	-13.111	-13.111	0.000	0.000	0.000	0.000
195	A	207	PHE	0	-0.065	-0.036	19.767	-0.528	-0.528	0.000	0.000	0.000	0.000
196	A	208	TYR	0	-0.005	0.005	22.018	0.448	0.448	0.000	0.000	0.000	0.000
197	A	209	THR	0	0.019	-0.001	24.084	-0.436	-0.436	0.000	0.000	0.000	0.000
198	A	210	ARG	1	0.872	0.922	26.740	9.804	9.804	0.000	0.000	0.000	0.000
199	A	211	SER	0	-0.052	-0.061	28.828	-0.116	-0.116	0.000	0.000	0.000	0.000
200	A	212	SER	0	-0.022	-0.016	32.449	-0.149	-0.149	0.000	0.000	0.000	0.000
201	A	213	ASP	-1	-0.839	-0.906	35.166	-7.649	-7.649	0.000	0.000	0.000	0.000
202	A	214	GLY	0	0.017	0.019	37.891	0.141	0.141	0.000	0.000	0.000	0.000
203	A	215	VAL	0	-0.053	-0.019	34.522	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	216	ILE	0	0.010	0.006	29.270	-0.143	-0.143	0.000	0.000	0.000	0.000
205	A	217	THR	0	-0.005	-0.001	27.893	0.024	0.024	0.000	0.000	0.000	0.000
206	A	218	THR	0	-0.034	-0.035	27.420	-0.208	-0.208	0.000	0.000	0.000	0.000
207	A	219	ASP	-1	-0.708	-0.823	23.238	-12.374	-12.374	0.000	0.000	0.000	0.000
208	A	220	ARG	1	0.935	0.952	26.452	9.223	9.223	0.000	0.000	0.000	0.000
209	A	221	GLU	-1	-0.832	-0.864	24.518	-11.025	-11.025	0.000	0.000	0.000	0.000
210	A	222	THR	0	-0.133	-0.083	22.387	-0.452	-0.452	0.000	0.000	0.000	0.000
211	A	223	GLY	0	0.015	0.016	25.506	0.075	0.075	0.000	0.000	0.000	0.000
212	A	224	LYS	1	0.938	0.977	22.959	12.248	12.248	0.000	0.000	0.000	0.000
213	A	225	PRO	0	0.031	0.019	25.636	-0.059	-0.059	0.000	0.000	0.000	0.000
214	A	226	VAL	0	-0.034	-0.012	22.690	-0.473	-0.473	0.000	0.000	0.000	0.000
215	A	227	ALA	0	-0.003	0.007	20.898	0.392	0.392	0.000	0.000	0.000	0.000
216	A	228	MET	0	-0.073	-0.027	19.874	-0.462	-0.462	0.000	0.000	0.000	0.000
217	A	229	GLN	0	0.064	0.032	16.734	0.114	0.114	0.000	0.000	0.000	0.000
218	A	230	ASN	0	-0.015	-0.017	18.191	0.584	0.584	0.000	0.000	0.000	0.000
219	A	231	ILE	0	-0.006	0.003	22.101	-0.130	-0.130	0.000	0.000	0.000	0.000
220	A	232	PHE	0	0.017	-0.006	25.394	0.099	0.099	0.000	0.000	0.000	0.000
221	A	233	ILE	0	0.019	0.012	27.231	-0.030	-0.030	0.000	0.000	0.000	0.000
222	A	234	VAL	0	-0.018	-0.014	29.465	-0.031	-0.031	0.000	0.000	0.000	0.000
223	A	235	GLU	-1	-0.855	-0.919	32.416	-7.589	-7.589	0.000	0.000	0.000	0.000
224	A	236	ALA	0	0.022	0.012	34.812	-0.102	-0.102	0.000	0.000	0.000	0.000
225	A	237	SER	0	0.072	0.029	36.960	0.117	0.117	0.000	0.000	0.000	0.000
226	A	238	HIS	0	-0.032	-0.009	36.947	-0.088	-0.088	0.000	0.000	0.000	0.000
227	A	239	HIS	0	-0.033	-0.025	40.939	0.225	0.225	0.000	0.000	0.000	0.000
228	A	240	ILE	0	0.000	-0.007	43.332	-0.120	-0.120	0.000	0.000	0.000	0.000
229	A	241	ILE	0	-0.018	-0.011	42.469	0.062	0.062	0.000	0.000	0.000	0.000
230	A	242	ASP	-1	-0.835	-0.930	45.781	-6.701	-6.701	0.000	0.000	0.000	0.000
231	A	243	GLN	0	-0.021	-0.008	47.722	0.049	0.049	0.000	0.000	0.000	0.000
232	A	244	ASP	-1	-0.886	-0.910	48.041	-6.315	-6.315	0.000	0.000	0.000	0.000
233	A	245	GLY	0	-0.017	-0.007	48.521	-0.029	-0.029	0.000	0.000	0.000	0.000
234	A	246	ARG	1	0.766	0.863	43.184	6.786	6.786	0.000	0.000	0.000	0.000
235	A	247	ARG	1	0.887	0.932	41.073	7.313	7.313	0.000	0.000	0.000	0.000
236	A	248	ASP	-1	-0.839	-0.917	37.653	-8.354	-8.354	0.000	0.000	0.000	0.000
237	A	249	ILE	0	-0.065	-0.049	35.300	0.131	0.131	0.000	0.000	0.000	0.000
238	A	250	ASP	-1	-0.800	-0.889	36.103	-8.373	-8.373	0.000	0.000	0.000	0.000
239	A	251	LEU	0	-0.035	-0.028	30.754	-0.128	-0.128	0.000	0.000	0.000	0.000
240	A	252	GLU	-1	-0.923	-0.968	32.168	-9.390	-9.390	0.000	0.000	0.000	0.000
241	A	253	SER	0	-0.013	-0.006	34.330	0.007	0.007	0.000	0.000	0.000	0.000
242	A	254	GLY	0	-0.075	-0.033	34.149	0.056	0.056	0.000	0.000	0.000	0.000
243	A	255	GLY	0	0.012	0.008	35.075	0.238	0.238	0.000	0.000	0.000	0.000
244	A	256	LYS	1	0.813	0.897	34.436	7.782	7.782	0.000	0.000	0.000	0.000
245	A	257	GLY	0	0.057	0.013	32.264	-0.055	-0.055	0.000	0.000	0.000	0.000
246	A	258	LEU	0	-0.019	0.001	31.560	0.118	0.118	0.000	0.000	0.000	0.000
247	A	259	LEU	0	-0.026	0.007	23.916	-0.169	-0.169	0.000	0.000	0.000	0.000
248	A	260	PHE	0	0.008	-0.007	26.574	0.302	0.302	0.000	0.000	0.000	0.000
249	A	261	GLN	0	0.021	-0.011	21.537	-0.314	-0.314	0.000	0.000	0.000	0.000
250	A	262	HIS	0	0.054	0.021	18.529	0.453	0.453	0.000	0.000	0.000	0.000
251	A	263	GLY	0	0.034	0.033	23.472	0.282	0.282	0.000	0.000	0.000	0.000
252	A	264	ASN	0	-0.068	-0.049	26.503	0.617	0.617	0.000	0.000	0.000	0.000
253	A	265	VAL	0	-0.006	-0.014	28.138	-0.123	-0.123	0.000	0.000	0.000	0.000
254	A	266	ILE	0	-0.019	-0.007	26.515	0.125	0.125	0.000	0.000	0.000	0.000
255	A	267	GLU	-1	-0.799	-0.876	30.587	-8.186	-8.186	0.000	0.000	0.000	0.000
256	A	268	THR	0	-0.049	-0.039	29.161	-0.157	-0.157	0.000	0.000	0.000	0.000
257	A	269	ASP	-1	-0.780	-0.878	31.940	-8.096	-8.096	0.000	0.000	0.000	0.000
258	A	270	TRP	0	-0.057	-0.024	30.266	-0.557	-0.557	0.000	0.000	0.000	0.000
259	A	271	LYS	1	0.966	0.974	30.166	9.123	9.123	0.000	0.000	0.000	0.000
260	A	272	GLN	0	0.005	0.003	28.673	-0.591	-0.591	0.000	0.000	0.000	0.000
261	A	273	VAL	0	-0.032	-0.020	25.249	0.135	0.135	0.000	0.000	0.000	0.000
262	A	274	ASN	0	-0.018	-0.013	23.665	-0.032	-0.032	0.000	0.000	0.000	0.000
263	A	275	GLY	0	0.068	0.037	25.028	-0.430	-0.430	0.000	0.000	0.000	0.000
264	A	276	ARG	1	0.757	0.867	17.752	15.135	15.135	0.000	0.000	0.000	0.000
265	A	277	ILE	0	0.033	0.018	25.225	0.265	0.265	0.000	0.000	0.000	0.000
266	A	278	VAL	0	-0.026	-0.015	24.128	-0.476	-0.476	0.000	0.000	0.000	0.000
267	A	279	PRO	0	0.017	0.027	24.663	0.445	0.445	0.000	0.000	0.000	0.000
268	A	280	VAL	0	-0.052	-0.044	26.738	-0.341	-0.341	0.000	0.000	0.000	0.000
269	A	281	LYS	1	0.851	0.924	29.324	8.690	8.690	0.000	0.000	0.000	0.000
270	A	282	ASP	-1	-0.881	-0.944	30.563	-8.915	-8.915	0.000	0.000	0.000	0.000
271	A	283	GLY	0	-0.017	-0.012	31.998	-0.017	-0.017	0.000	0.000	0.000	0.000
272	A	284	LYS	1	0.829	0.928	26.396	9.376	9.376	0.000	0.000	0.000	0.000
273	A	285	TRP	0	0.044	0.011	21.125	0.010	0.010	0.000	0.000	0.000	0.000
274	A	286	LEU	0	-0.004	0.004	24.679	-0.056	-0.056	0.000	0.000	0.000	0.000
275	A	287	PRO	0	-0.039	-0.013	19.335	-0.311	-0.311	0.000	0.000	0.000	0.000
276	A	288	PHE	0	0.065	0.043	18.225	0.387	0.387	0.000	0.000	0.000	0.000
277	A	289	VAL	0	0.025	0.007	16.737	-0.663	-0.663	0.000	0.000	0.000	0.000
278	A	290	PRO	0	-0.077	-0.031	11.838	-0.229	-0.229	0.000	0.000	0.000	0.000
279	A	291	GLY	0	0.037	0.010	13.942	0.310	0.310	0.000	0.000	0.000	0.000
280	A	292	LYS	1	0.801	0.914	14.605	16.716	16.716	0.000	0.000	0.000	0.000
281	A	293	THR	0	-0.003	0.002	17.496	0.588	0.588	0.000	0.000	0.000	0.000
282	A	294	TRP	0	0.012	-0.003	20.522	0.080	0.080	0.000	0.000	0.000	0.000
283	A	295	ILE	0	0.004	0.007	23.627	0.084	0.084	0.000	0.000	0.000	0.000
284	A	296	ASN	0	-0.017	-0.008	26.910	-0.159	-0.159	0.000	0.000	0.000	0.000
285	A	297	ILE	0	0.035	0.031	30.072	0.146	0.146	0.000	0.000	0.000	0.000
286	A	298	VAL	0	0.004	-0.002	32.907	0.103	0.103	0.000	0.000	0.000	0.000
287	A	299	PRO	0	-0.053	-0.029	36.474	-0.054	-0.054	0.000	0.000	0.000	0.000
288	A	300	ASP	-1	-0.835	-0.918	39.498	-6.930	-6.930	0.000	0.000	0.000	0.000
289	A	301	LEU	0	-0.042	-0.022	35.204	-0.171	-0.171	0.000	0.000	0.000	0.000
290	A	302	ASP	-1	-0.913	-0.959	38.496	-6.941	-6.941	0.000	0.000	0.000	0.000
291	A	303	ALA	0	-0.039	-0.002	38.770	0.056	0.056	0.000	0.000	0.000	0.000
292	A	304	ALA	0	-0.037	-0.025	35.463	-0.137	-0.137	0.000	0.000	0.000	0.000
293	A	305	SER	0	0.013	0.004	36.981	0.239	0.239	0.000	0.000	0.000	0.000
294	A	306	ILE	0	0.000	0.004	34.305	-0.179	-0.179	0.000	0.000	0.000	0.000
295	A	307	SER	0	-0.029	-0.025	35.290	0.264	0.264	0.000	0.000	0.000	0.000
296	A	308	LYS	1	0.946	1.002	34.978	7.383	7.383	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:13:LYS)