FMO DATABASE

FMODB ID: 4JKVN

Calculation Name: 2B4W-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2B4W

Chain ID: A

ChEMBL ID:

UniProt ID: Q4QH86

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	OptHSide
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	302
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4576829.411604
FMO2-HF: Nuclear repulsion	4459358.656893
FMO2-HF: Total energy	-117470.754711
FMO2-MP2: Total energy	-117814.473899

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:LYS)

Summations of interaction energy for fragment #1(A:2: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.
25.152	33.266	10.072	-5.69	-12.499	-0.042

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.956 / q_NPA : 0.967

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	4	VAL	0	-0.012	-0.012	2.050	-0.859	1.839	3.378	-1.793	-4.284	-0.008
4	A	5	LYS	1	0.817	0.898	1.865	35.522	35.131	4.421	-1.332	-2.699	-0.005
5	A	6	ALA	0	0.019	0.021	3.289	5.318	5.299	0.026	0.316	-0.323	0.000
6	A	7	ALA	0	0.024	0.014	5.671	3.734	3.734	0.000	0.000	0.000	0.000
7	A	8	PHE	0	0.012	-0.007	6.313	2.926	2.926	0.000	0.000	0.000	0.000
8	A	9	GLU	-1	-0.749	-0.845	7.054	-22.301	-22.301	0.000	0.000	0.000	0.000
9	A	10	ALA	0	-0.026	-0.001	9.264	1.961	1.961	0.000	0.000	0.000	0.000
10	A	11	ASN	0	-0.089	-0.049	10.698	2.595	2.595	0.000	0.000	0.000	0.000
11	A	12	LYS	1	0.831	0.943	11.499	19.469	19.469	0.000	0.000	0.000	0.000
12	A	13	ARG	1	0.906	0.933	13.051	17.877	17.877	0.000	0.000	0.000	0.000
13	A	14	VAL	0	-0.033	-0.018	15.427	-0.108	-0.108	0.000	0.000	0.000	0.000
14	A	15	TYR	0	-0.073	-0.063	18.160	0.597	0.597	0.000	0.000	0.000	0.000
15	A	16	GLU	-1	-0.791	-0.899	21.233	-10.648	-10.648	0.000	0.000	0.000	0.000
16	A	17	SER	0	-0.041	-0.054	18.776	-0.504	-0.504	0.000	0.000	0.000	0.000
17	A	18	VAL	0	-0.017	-0.001	21.352	0.478	0.478	0.000	0.000	0.000	0.000
18	A	19	LEU	0	-0.012	-0.015	20.546	-0.660	-0.660	0.000	0.000	0.000	0.000
19	A	20	LEU	0	-0.043	-0.008	23.891	0.403	0.403	0.000	0.000	0.000	0.000
20	A	21	THR	0	-0.025	-0.006	26.446	0.086	0.086	0.000	0.000	0.000	0.000
21	A	22	PHE	0	0.034	-0.006	26.014	0.001	0.001	0.000	0.000	0.000	0.000
22	A	23	LYS	1	0.857	0.909	31.408	8.584	8.584	0.000	0.000	0.000	0.000
23	A	24	GLY	0	0.061	0.036	35.158	-0.020	-0.020	0.000	0.000	0.000	0.000
24	A	25	VAL	0	-0.049	-0.035	31.760	0.026	0.026	0.000	0.000	0.000	0.000
25	A	26	ASP	-1	-0.861	-0.926	33.388	-8.545	-8.545	0.000	0.000	0.000	0.000
26	A	27	GLY	0	-0.039	-0.025	33.669	0.118	0.118	0.000	0.000	0.000	0.000
27	A	28	TYR	0	-0.110	-0.059	30.577	-0.151	-0.151	0.000	0.000	0.000	0.000
28	A	29	ASP	-1	-0.786	-0.843	25.234	-11.452	-11.452	0.000	0.000	0.000	0.000
29	A	30	VAL	0	-0.011	-0.028	26.308	0.199	0.199	0.000	0.000	0.000	0.000
30	A	31	TYR	0	-0.098	-0.048	20.457	-0.482	-0.482	0.000	0.000	0.000	0.000
31	A	32	ASN	0	0.006	-0.027	18.939	-0.038	-0.038	0.000	0.000	0.000	0.000
32	A	33	CYS	0	-0.062	-0.012	21.284	0.530	0.530	0.000	0.000	0.000	0.000
33	A	34	SER	0	-0.015	-0.003	22.430	-0.401	-0.401	0.000	0.000	0.000	0.000
34	A	35	VAL	0	-0.038	-0.011	22.689	-0.157	-0.157	0.000	0.000	0.000	0.000
35	A	36	PRO	0	0.018	-0.001	24.044	0.390	0.390	0.000	0.000	0.000	0.000
36	A	37	PHE	0	-0.039	-0.011	27.203	-0.161	-0.161	0.000	0.000	0.000	0.000
37	A	38	SER	0	0.000	-0.022	30.111	0.232	0.232	0.000	0.000	0.000	0.000
38	A	39	TYR	0	0.002	-0.030	33.745	0.068	0.068	0.000	0.000	0.000	0.000
39	A	40	LYS	1	0.893	0.934	37.004	7.501	7.501	0.000	0.000	0.000	0.000
40	A	41	GLY	0	-0.022	-0.002	39.321	0.130	0.130	0.000	0.000	0.000	0.000
41	A	42	LYS	1	0.804	0.891	37.106	7.700	7.700	0.000	0.000	0.000	0.000
42	A	43	THR	0	-0.007	-0.004	30.644	-0.079	-0.079	0.000	0.000	0.000	0.000
43	A	44	HIS	0	-0.037	-0.026	32.047	0.301	0.301	0.000	0.000	0.000	0.000
44	A	45	ILE	0	-0.018	-0.014	25.060	-0.371	-0.371	0.000	0.000	0.000	0.000
45	A	46	TYR	0	0.035	0.023	28.192	0.239	0.239	0.000	0.000	0.000	0.000
46	A	47	GLY	0	0.067	0.018	26.638	-0.509	-0.509	0.000	0.000	0.000	0.000
47	A	48	ARG	1	0.751	0.872	22.132	13.239	13.239	0.000	0.000	0.000	0.000
48	A	49	VAL	0	0.000	0.002	26.520	-0.167	-0.167	0.000	0.000	0.000	0.000
49	A	50	GLU	-1	-0.766	-0.853	25.103	-11.782	-11.782	0.000	0.000	0.000	0.000
50	A	51	LYS	1	0.924	0.958	28.126	9.106	9.106	0.000	0.000	0.000	0.000
51	A	52	ARG	1	0.863	0.903	24.394	11.258	11.258	0.000	0.000	0.000	0.000
52	A	53	ASP	-1	-0.880	-0.922	26.047	-9.901	-9.901	0.000	0.000	0.000	0.000
53	A	54	ILE	0	-0.004	-0.006	27.864	0.199	0.199	0.000	0.000	0.000	0.000
54	A	55	TRP	0	0.036	0.011	19.489	-0.348	-0.348	0.000	0.000	0.000	0.000
55	A	56	ALA	0	-0.038	-0.017	25.595	0.394	0.394	0.000	0.000	0.000	0.000
56	A	57	ALA	0	-0.022	-0.011	27.142	0.390	0.390	0.000	0.000	0.000	0.000
57	A	58	SER	0	-0.012	-0.012	26.808	-0.019	-0.019	0.000	0.000	0.000	0.000
58	A	59	HIS	0	-0.001	0.023	29.235	0.163	0.163	0.000	0.000	0.000	0.000
59	A	60	VAL	0	-0.034	-0.024	28.240	-0.328	-0.328	0.000	0.000	0.000	0.000
60	A	61	ARG	1	0.876	0.934	30.890	8.973	8.973	0.000	0.000	0.000	0.000
61	A	62	LEU	0	0.016	0.012	31.497	-0.394	-0.394	0.000	0.000	0.000	0.000
62	A	63	PHE	0	-0.020	-0.004	30.320	0.231	0.231	0.000	0.000	0.000	0.000
63	A	64	GLU	-1	-0.750	-0.855	33.022	-8.077	-8.077	0.000	0.000	0.000	0.000
64	A	65	GLU	-1	-0.913	-0.943	31.744	-9.543	-9.543	0.000	0.000	0.000	0.000
65	A	66	THR	0	-0.056	-0.041	34.242	0.222	0.222	0.000	0.000	0.000	0.000
66	A	67	GLY	0	0.024	0.007	34.928	0.264	0.264	0.000	0.000	0.000	0.000
67	A	68	LYS	1	0.873	0.946	28.184	10.188	10.188	0.000	0.000	0.000	0.000
68	A	69	ASP	-1	-0.760	-0.866	27.027	-11.139	-11.139	0.000	0.000	0.000	0.000
69	A	70	GLU	-1	-0.795	-0.856	29.400	-8.635	-8.635	0.000	0.000	0.000	0.000
70	A	71	PHE	0	0.027	0.015	28.822	0.076	0.076	0.000	0.000	0.000	0.000
71	A	72	THR	0	0.003	-0.016	32.768	-0.024	-0.024	0.000	0.000	0.000	0.000
72	A	73	ALA	0	-0.053	-0.024	34.967	-0.017	-0.017	0.000	0.000	0.000	0.000
73	A	74	VAL	0	0.027	-0.007	35.976	0.236	0.236	0.000	0.000	0.000	0.000
74	A	75	PRO	0	-0.016	-0.013	38.473	-0.130	-0.130	0.000	0.000	0.000	0.000
75	A	76	GLU	-1	-0.958	-0.983	41.176	-6.972	-6.972	0.000	0.000	0.000	0.000
76	A	77	LEU	0	0.033	0.045	37.754	0.026	0.026	0.000	0.000	0.000	0.000
77	A	78	SER	0	-0.009	-0.014	35.323	-0.087	-0.087	0.000	0.000	0.000	0.000
78	A	79	TRP	0	0.015	0.013	32.382	0.020	0.020	0.000	0.000	0.000	0.000
79	A	80	GLU	-1	-0.903	-0.955	32.637	-9.100	-9.100	0.000	0.000	0.000	0.000
80	A	81	LEU	0	-0.112	-0.064	28.264	-0.071	-0.071	0.000	0.000	0.000	0.000
81	A	82	GLU	-1	-0.804	-0.907	23.428	-12.781	-12.781	0.000	0.000	0.000	0.000
82	A	83	ASP	-1	-0.837	-0.909	21.099	-14.307	-14.307	0.000	0.000	0.000	0.000
83	A	84	PRO	0	0.041	0.033	23.314	-0.123	-0.123	0.000	0.000	0.000	0.000
84	A	85	TYR	0	-0.082	-0.042	23.010	-0.651	-0.651	0.000	0.000	0.000	0.000
85	A	86	ILE	0	-0.001	0.008	24.947	0.443	0.443	0.000	0.000	0.000	0.000
86	A	87	ALA	0	0.022	0.019	25.443	-0.524	-0.524	0.000	0.000	0.000	0.000
87	A	88	LYS	1	0.840	0.931	27.563	9.846	9.846	0.000	0.000	0.000	0.000
88	A	89	ILE	0	-0.047	-0.024	28.234	-0.263	-0.263	0.000	0.000	0.000	0.000
89	A	90	ASN	0	0.033	0.015	32.105	0.235	0.235	0.000	0.000	0.000	0.000
90	A	91	ASN	0	-0.067	-0.035	35.000	0.063	0.063	0.000	0.000	0.000	0.000
91	A	92	GLU	-1	-0.771	-0.861	34.954	-8.440	-8.440	0.000	0.000	0.000	0.000
92	A	93	MET	0	-0.011	0.006	30.928	-0.340	-0.340	0.000	0.000	0.000	0.000
93	A	94	ILE	0	-0.038	-0.012	29.133	0.159	0.159	0.000	0.000	0.000	0.000
94	A	95	PHE	0	0.025	0.006	29.145	-0.446	-0.446	0.000	0.000	0.000	0.000
95	A	96	GLY	0	0.046	0.000	27.572	0.243	0.243	0.000	0.000	0.000	0.000
96	A	97	GLY	0	0.035	0.014	25.893	-0.177	-0.177	0.000	0.000	0.000	0.000
97	A	98	THR	0	-0.044	-0.018	23.464	-0.038	-0.038	0.000	0.000	0.000	0.000
98	A	99	ARG	1	0.942	0.988	25.912	9.523	9.523	0.000	0.000	0.000	0.000
99	A	100	VAL	0	0.031	-0.004	26.401	-0.192	-0.192	0.000	0.000	0.000	0.000
100	A	101	ARG	1	0.883	0.956	29.123	9.723	9.723	0.000	0.000	0.000	0.000
101	A	102	LYS	1	0.973	0.976	30.135	9.893	9.893	0.000	0.000	0.000	0.000
102	A	103	ASN	0	0.003	0.008	32.777	0.463	0.463	0.000	0.000	0.000	0.000
103	A	104	GLY	0	0.073	0.038	34.492	-0.020	-0.020	0.000	0.000	0.000	0.000
104	A	105	ASN	0	-0.020	-0.029	30.666	0.003	0.003	0.000	0.000	0.000	0.000
105	A	106	ALA	0	0.049	0.030	29.946	-0.366	-0.366	0.000	0.000	0.000	0.000
106	A	107	ILE	0	-0.067	-0.037	25.714	0.007	0.007	0.000	0.000	0.000	0.000
107	A	108	LEU	0	-0.050	-0.013	29.509	-0.133	-0.133	0.000	0.000	0.000	0.000
108	A	109	SER	0	0.007	-0.012	27.944	-0.164	-0.164	0.000	0.000	0.000	0.000
109	A	110	TYR	0	0.000	0.000	21.352	-0.051	-0.051	0.000	0.000	0.000	0.000
110	A	111	TYR	0	-0.016	-0.001	26.555	-0.034	-0.034	0.000	0.000	0.000	0.000
111	A	112	GLY	0	0.060	0.057	25.688	-0.076	-0.076	0.000	0.000	0.000	0.000
112	A	113	TYR	0	-0.010	-0.028	26.379	0.277	0.277	0.000	0.000	0.000	0.000
113	A	114	PHE	0	0.009	0.014	25.246	-0.373	-0.373	0.000	0.000	0.000	0.000
114	A	115	TYR	0	0.036	-0.002	30.946	0.412	0.412	0.000	0.000	0.000	0.000
115	A	116	ARG	1	0.830	0.912	32.925	8.294	8.294	0.000	0.000	0.000	0.000
116	A	117	GLY	0	0.093	0.060	35.409	0.222	0.222	0.000	0.000	0.000	0.000
117	A	118	THR	0	0.033	0.031	36.912	-0.148	-0.148	0.000	0.000	0.000	0.000
118	A	119	PRO	0	-0.005	-0.028	34.590	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	120	ASP	-1	-0.795	-0.900	36.140	-7.890	-7.890	0.000	0.000	0.000	0.000
120	A	121	GLU	-1	-0.994	-0.982	39.104	-7.115	-7.115	0.000	0.000	0.000	0.000
121	A	122	LEU	0	-0.041	-0.006	33.761	-0.108	-0.108	0.000	0.000	0.000	0.000
122	A	123	THR	0	0.016	-0.001	37.512	0.160	0.160	0.000	0.000	0.000	0.000
123	A	124	TYR	0	-0.058	-0.030	33.184	-0.280	-0.280	0.000	0.000	0.000	0.000
124	A	125	PHE	0	-0.007	-0.009	31.934	0.185	0.185	0.000	0.000	0.000	0.000
125	A	126	THR	0	-0.032	-0.022	31.164	0.034	0.034	0.000	0.000	0.000	0.000
126	A	127	ARG	1	0.906	0.948	29.880	9.677	9.677	0.000	0.000	0.000	0.000
127	A	128	GLY	0	0.024	0.015	26.429	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	129	PRO	0	-0.030	-0.021	24.546	0.455	0.455	0.000	0.000	0.000	0.000
129	A	130	GLY	0	0.003	-0.003	26.191	-0.180	-0.180	0.000	0.000	0.000	0.000
130	A	131	CYS	0	-0.052	-0.029	23.854	-0.131	-0.131	0.000	0.000	0.000	0.000
131	A	132	MET	0	-0.011	0.028	20.585	-0.631	-0.631	0.000	0.000	0.000	0.000
132	A	133	LYS	1	0.870	0.924	19.206	15.044	15.044	0.000	0.000	0.000	0.000
133	A	134	ASP	-1	-0.832	-0.903	16.204	-18.519	-18.519	0.000	0.000	0.000	0.000
134	A	135	ILE	0	-0.007	0.003	18.786	-0.527	-0.527	0.000	0.000	0.000	0.000
135	A	136	ARG	1	0.855	0.933	19.458	15.062	15.062	0.000	0.000	0.000	0.000
136	A	137	VAL	0	0.007	0.005	22.076	-0.068	-0.068	0.000	0.000	0.000	0.000
137	A	138	LEU	0	-0.009	0.000	22.725	-0.191	-0.191	0.000	0.000	0.000	0.000
138	A	139	GLN	0	0.023	0.013	25.731	0.086	0.086	0.000	0.000	0.000	0.000
139	A	140	LEU	0	-0.023	-0.022	24.542	-0.367	-0.367	0.000	0.000	0.000	0.000
140	A	141	GLN	0	0.023	0.002	27.924	0.287	0.287	0.000	0.000	0.000	0.000
141	A	142	ASP	-1	-0.837	-0.901	29.836	-9.945	-9.945	0.000	0.000	0.000	0.000
142	A	143	GLY	0	0.005	0.016	31.457	0.328	0.328	0.000	0.000	0.000	0.000
143	A	144	ARG	1	0.883	0.937	30.729	10.183	10.183	0.000	0.000	0.000	0.000
144	A	145	LEU	0	0.014	0.011	27.663	-0.251	-0.251	0.000	0.000	0.000	0.000
145	A	146	GLY	0	0.002	0.013	24.482	-0.126	-0.126	0.000	0.000	0.000	0.000
146	A	147	VAL	0	-0.012	-0.009	23.715	-0.040	-0.040	0.000	0.000	0.000	0.000
147	A	148	PHE	0	0.026	0.001	17.059	-0.413	-0.413	0.000	0.000	0.000	0.000
148	A	149	SER	0	0.015	0.002	19.553	0.129	0.129	0.000	0.000	0.000	0.000
149	A	150	ARG	1	0.836	0.875	14.041	17.887	17.887	0.000	0.000	0.000	0.000
150	A	151	PRO	0	0.000	0.024	17.220	0.222	0.222	0.000	0.000	0.000	0.000
151	A	152	ARG	1	0.969	0.969	12.998	19.012	19.012	0.000	0.000	0.000	0.000
152	A	153	VAL	0	0.038	0.024	16.641	0.756	0.756	0.000	0.000	0.000	0.000
153	A	154	GLY	0	0.030	0.026	16.784	0.508	0.508	0.000	0.000	0.000	0.000
154	A	155	ARG	1	0.806	0.866	11.115	24.011	24.011	0.000	0.000	0.000	0.000
155	A	156	LYS	1	0.871	0.928	11.578	21.550	21.550	0.000	0.000	0.000	0.000
156	A	157	ALA	0	0.055	0.030	11.779	-0.767	-0.767	0.000	0.000	0.000	0.000
157	A	158	SER	0	-0.032	-0.029	12.277	-1.737	-1.737	0.000	0.000	0.000	0.000
158	A	159	ILE	0	0.021	0.017	11.455	0.772	0.772	0.000	0.000	0.000	0.000
159	A	160	GLY	0	0.008	0.022	14.621	-0.441	-0.441	0.000	0.000	0.000	0.000
160	A	161	PHE	0	-0.016	-0.019	17.920	-0.020	-0.020	0.000	0.000	0.000	0.000
161	A	162	VAL	0	0.002	0.009	20.503	0.099	0.099	0.000	0.000	0.000	0.000
162	A	163	ILE	0	0.006	0.012	24.232	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	164	LEU	0	-0.036	-0.014	26.826	0.194	0.194	0.000	0.000	0.000	0.000
164	A	165	ASN	0	-0.050	-0.064	29.971	-0.109	-0.109	0.000	0.000	0.000	0.000
165	A	166	SER	0	-0.039	-0.054	32.977	0.075	0.075	0.000	0.000	0.000	0.000
166	A	167	ILE	0	0.012	0.009	30.413	-0.205	-0.205	0.000	0.000	0.000	0.000
167	A	168	ASP	-1	-0.822	-0.900	32.981	-8.658	-8.658	0.000	0.000	0.000	0.000
168	A	169	GLU	-1	-0.819	-0.884	32.795	-9.270	-9.270	0.000	0.000	0.000	0.000
169	A	170	LEU	0	-0.051	-0.012	27.214	-0.279	-0.279	0.000	0.000	0.000	0.000
170	A	171	GLY	0	0.082	0.041	29.933	0.352	0.352	0.000	0.000	0.000	0.000
171	A	172	ALA	0	-0.040	-0.022	28.424	-0.382	-0.382	0.000	0.000	0.000	0.000
172	A	173	GLU	-1	-0.874	-0.945	27.851	-10.187	-10.187	0.000	0.000	0.000	0.000
173	A	174	VAL	0	0.011	-0.008	28.037	-0.374	-0.374	0.000	0.000	0.000	0.000
174	A	175	ILE	0	-0.002	0.007	23.697	-0.534	-0.534	0.000	0.000	0.000	0.000
175	A	176	ALA	0	-0.027	-0.020	23.811	-0.621	-0.621	0.000	0.000	0.000	0.000
176	A	177	LYS	1	0.890	0.956	23.639	10.007	10.007	0.000	0.000	0.000	0.000
177	A	178	ALA	0	-0.022	0.011	21.909	-0.020	-0.020	0.000	0.000	0.000	0.000
178	A	179	PRO	0	0.008	0.001	21.299	-0.549	-0.549	0.000	0.000	0.000	0.000
179	A	180	PRO	0	-0.002	-0.003	15.889	-0.206	-0.206	0.000	0.000	0.000	0.000
180	A	181	LEU	0	-0.025	-0.013	14.912	0.638	0.638	0.000	0.000	0.000	0.000
181	A	182	ASP	-1	-0.942	-0.963	11.403	-26.461	-26.461	0.000	0.000	0.000	0.000
182	A	183	ILE	0	-0.005	-0.004	8.980	-0.890	-0.890	0.000	0.000	0.000	0.000
183	A	184	LEU	0	-0.037	-0.010	6.995	-3.956	-3.956	0.000	0.000	0.000	0.000
184	A	185	SER	0	-0.003	-0.037	7.674	0.135	0.135	0.000	0.000	0.000	0.000
185	A	186	GLU	-1	-0.807	-0.850	6.801	-29.441	-29.441	0.000	0.000	0.000	0.000
186	A	187	ASN	0	0.003	0.011	7.074	-0.526	-0.526	0.000	0.000	0.000	0.000
187	A	188	ALA	0	-0.011	0.023	5.570	0.097	0.097	0.000	0.000	0.000	0.000
188	A	189	TRP	0	-0.012	-0.025	7.514	2.571	2.571	0.000	0.000	0.000	0.000
189	A	190	GLY	0	0.031	-0.005	8.408	-3.184	-3.184	0.000	0.000	0.000	0.000
190	A	191	GLY	0	-0.014	-0.008	10.792	2.031	2.031	0.000	0.000	0.000	0.000
191	A	192	VAL	0	0.012	0.036	13.204	-1.153	-1.153	0.000	0.000	0.000	0.000
192	A	193	ASN	0	-0.053	-0.027	15.402	-0.456	-0.456	0.000	0.000	0.000	0.000
193	A	194	GLN	0	0.032	0.009	17.717	0.921	0.921	0.000	0.000	0.000	0.000
194	A	195	ALA	0	0.000	0.010	18.432	-0.891	-0.891	0.000	0.000	0.000	0.000
195	A	196	TYR	0	0.011	-0.014	19.815	0.531	0.531	0.000	0.000	0.000	0.000
196	A	197	LEU	0	0.042	0.029	21.983	-0.506	-0.506	0.000	0.000	0.000	0.000
197	A	198	LEU	0	0.000	-0.001	19.886	0.127	0.127	0.000	0.000	0.000	0.000
198	A	199	SER	0	0.013	-0.002	24.551	0.064	0.064	0.000	0.000	0.000	0.000
199	A	200	SER	0	-0.054	-0.053	23.377	0.276	0.276	0.000	0.000	0.000	0.000
200	A	201	GLY	0	-0.001	0.009	26.164	0.121	0.121	0.000	0.000	0.000	0.000
201	A	202	LYS	1	0.816	0.895	20.490	13.695	13.695	0.000	0.000	0.000	0.000
202	A	203	VAL	0	0.016	-0.006	19.130	0.379	0.379	0.000	0.000	0.000	0.000
203	A	204	GLY	0	0.042	0.030	17.841	-0.985	-0.985	0.000	0.000	0.000	0.000
204	A	205	CYS	0	-0.048	-0.014	14.856	0.896	0.896	0.000	0.000	0.000	0.000
205	A	206	ILE	0	0.027	0.003	14.612	-1.281	-1.281	0.000	0.000	0.000	0.000
206	A	207	GLY	0	0.030	-0.008	13.087	1.002	1.002	0.000	0.000	0.000	0.000
207	A	208	HIS	1	0.786	0.899	10.809	22.307	22.307	0.000	0.000	0.000	0.000
208	A	209	TYR	0	-0.028	-0.009	3.281	-7.543	-6.150	0.083	-0.530	-0.947	-0.004
209	A	210	SER	0	-0.003	-0.005	7.152	0.839	0.839	0.000	0.000	0.000	0.000
210	A	211	TYR	0	0.000	-0.009	2.720	-13.443	-9.349	2.148	-2.284	-3.958	-0.025
211	A	212	GLU	-1	-0.790	-0.866	6.466	-22.513	-22.513	0.000	0.000	0.000	0.000
212	A	221	GLN	0	0.018	0.008	9.015	1.262	1.262	0.000	0.000	0.000	0.000
213	A	222	SER	0	-0.024	-0.042	9.412	-1.618	-1.618	0.000	0.000	0.000	0.000
214	A	223	VAL	0	-0.059	-0.018	5.162	1.103	1.103	0.000	0.000	0.000	0.000
215	A	224	TYR	0	-0.007	-0.005	7.703	-2.061	-2.061	0.000	0.000	0.000	0.000
216	A	225	VAL	0	0.007	0.010	5.369	0.945	0.945	0.000	0.000	0.000	0.000
217	A	226	ASN	0	0.009	-0.001	8.632	0.638	0.638	0.000	0.000	0.000	0.000
218	A	227	TYR	0	0.011	-0.016	5.387	-3.599	-3.599	0.000	0.000	0.000	0.000
219	A	228	ALA	0	0.035	0.029	9.911	2.444	2.444	0.000	0.000	0.000	0.000
220	A	229	PHE	0	-0.011	-0.020	10.599	-2.539	-2.539	0.000	0.000	0.000	0.000
221	A	230	VAL	0	-0.040	-0.008	12.626	1.529	1.529	0.000	0.000	0.000	0.000
222	A	231	LEU	0	0.019	0.018	15.462	-0.936	-0.936	0.000	0.000	0.000	0.000
223	A	232	ASP	-1	-0.778	-0.861	17.574	-12.731	-12.731	0.000	0.000	0.000	0.000
224	A	233	PRO	0	-0.016	0.008	20.668	-0.243	-0.243	0.000	0.000	0.000	0.000
225	A	234	GLN	0	0.038	0.014	22.669	0.423	0.423	0.000	0.000	0.000	0.000
226	A	235	SER	0	-0.035	-0.040	21.568	-0.223	-0.223	0.000	0.000	0.000	0.000
227	A	236	ARG	1	0.807	0.874	19.117	14.859	14.859	0.000	0.000	0.000	0.000
228	A	237	ALA	0	0.010	0.013	16.834	-1.049	-1.049	0.000	0.000	0.000	0.000
229	A	238	ILE	0	0.002	-0.002	11.378	0.384	0.384	0.000	0.000	0.000	0.000
230	A	239	THR	0	0.006	-0.013	13.330	-0.832	-0.832	0.000	0.000	0.000	0.000
231	A	240	GLY	0	0.006	-0.003	13.197	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	241	ALA	0	-0.014	-0.015	8.001	0.332	0.332	0.000	0.000	0.000	0.000
233	A	242	LYS	1	0.821	0.914	8.074	21.002	21.002	0.000	0.000	0.000	0.000
234	A	243	ILE	0	-0.025	-0.002	3.247	-0.697	-0.358	0.016	-0.067	-0.288	0.000
235	A	244	ILE	0	-0.041	-0.024	7.753	1.489	1.489	0.000	0.000	0.000	0.000
236	A	245	GLY	0	0.054	0.013	10.266	1.925	1.925	0.000	0.000	0.000	0.000
237	A	246	THR	0	-0.041	-0.043	7.378	-1.884	-1.884	0.000	0.000	0.000	0.000
238	A	247	LYS	1	0.977	0.979	10.446	17.508	17.508	0.000	0.000	0.000	0.000
239	A	248	SER	0	-0.036	-0.036	11.203	1.412	1.412	0.000	0.000	0.000	0.000
240	A	249	CYS	0	-0.081	-0.020	11.967	0.501	0.501	0.000	0.000	0.000	0.000
241	A	250	TYR	0	0.017	0.035	14.130	1.175	1.175	0.000	0.000	0.000	0.000
242	A	251	PRO	0	0.023	0.023	17.690	-0.187	-0.187	0.000	0.000	0.000	0.000
243	A	252	PRO	0	0.007	0.007	19.269	-0.473	-0.473	0.000	0.000	0.000	0.000
244	A	253	CYS	0	-0.007	-0.008	19.853	0.230	0.230	0.000	0.000	0.000	0.000
245	A	254	GLU	-1	-0.874	-0.932	19.823	-13.299	-13.299	0.000	0.000	0.000	0.000
246	A	255	PRO	0	-0.038	0.004	17.230	0.059	0.059	0.000	0.000	0.000	0.000
247	A	256	LYS	1	0.832	0.925	19.460	12.700	12.700	0.000	0.000	0.000	0.000
248	A	257	VAL	0	0.000	-0.013	18.200	0.548	0.548	0.000	0.000	0.000	0.000
249	A	258	PRO	0	0.066	0.023	17.714	-0.745	-0.745	0.000	0.000	0.000	0.000
250	A	259	LEU	0	-0.022	-0.004	14.132	-0.714	-0.714	0.000	0.000	0.000	0.000
251	A	260	LEU	0	0.000	-0.011	13.470	-1.441	-1.441	0.000	0.000	0.000	0.000
252	A	261	ALA	0	0.038	0.016	13.755	0.110	0.110	0.000	0.000	0.000	0.000
253	A	262	ASP	-1	-0.861	-0.928	7.723	-27.574	-27.574	0.000	0.000	0.000	0.000
254	A	263	CYS	0	-0.017	0.005	9.571	-2.589	-2.589	0.000	0.000	0.000	0.000
255	A	264	VAL	0	-0.046	-0.014	11.288	1.433	1.433	0.000	0.000	0.000	0.000
256	A	265	PHE	0	-0.031	-0.020	12.526	-1.854	-1.854	0.000	0.000	0.000	0.000
257	A	266	ALA	0	-0.011	-0.007	14.036	1.029	1.029	0.000	0.000	0.000	0.000
258	A	267	SER	0	-0.031	-0.031	15.849	-0.089	-0.089	0.000	0.000	0.000	0.000
259	A	268	GLY	0	-0.004	-0.010	19.108	0.221	0.221	0.000	0.000	0.000	0.000
260	A	269	ILE	0	-0.059	-0.032	18.131	-0.114	-0.114	0.000	0.000	0.000	0.000
261	A	270	VAL	0	0.058	0.035	20.862	0.380	0.380	0.000	0.000	0.000	0.000
262	A	271	MET	0	-0.036	-0.012	24.146	-0.459	-0.459	0.000	0.000	0.000	0.000
263	A	272	ARG	1	0.776	0.871	24.508	11.946	11.946	0.000	0.000	0.000	0.000
264	A	273	SER	0	0.034	0.007	27.462	-0.134	-0.134	0.000	0.000	0.000	0.000
265	A	274	ASP	-1	-0.801	-0.896	27.180	-11.112	-11.112	0.000	0.000	0.000	0.000
266	A	275	GLY	0	0.006	0.002	26.769	-0.137	-0.137	0.000	0.000	0.000	0.000
267	A	276	LYS	1	0.808	0.926	22.892	11.131	11.131	0.000	0.000	0.000	0.000
268	A	277	VAL	0	-0.010	-0.025	19.312	0.245	0.245	0.000	0.000	0.000	0.000
269	A	278	ASP	-1	-0.766	-0.834	21.248	-12.624	-12.624	0.000	0.000	0.000	0.000
270	A	279	LEU	0	-0.043	-0.023	14.537	-0.147	-0.147	0.000	0.000	0.000	0.000
271	A	280	TYR	0	0.065	0.028	19.162	0.133	0.133	0.000	0.000	0.000	0.000
272	A	281	SER	0	0.021	-0.007	15.945	-1.292	-1.292	0.000	0.000	0.000	0.000
273	A	282	GLY	0	0.112	0.092	18.123	0.731	0.731	0.000	0.000	0.000	0.000
274	A	283	VAL	0	-0.033	-0.032	16.612	-1.411	-1.411	0.000	0.000	0.000	0.000
275	A	284	GLY	0	0.028	0.012	15.874	0.761	0.761	0.000	0.000	0.000	0.000
276	A	285	ASP	-1	-0.874	-0.951	17.128	-15.765	-15.765	0.000	0.000	0.000	0.000
277	A	286	SER	0	-0.031	-0.038	19.296	0.419	0.419	0.000	0.000	0.000	0.000
278	A	287	HIS	0	-0.032	-0.010	20.976	1.066	1.066	0.000	0.000	0.000	0.000
279	A	288	GLU	-1	-0.679	-0.824	21.050	-14.583	-14.583	0.000	0.000	0.000	0.000
280	A	289	GLY	0	-0.028	-0.012	19.905	0.445	0.445	0.000	0.000	0.000	0.000
281	A	290	ARG	1	0.719	0.809	20.761	11.579	11.579	0.000	0.000	0.000	0.000
282	A	291	ILE	0	-0.041	-0.010	15.091	0.164	0.164	0.000	0.000	0.000	0.000
283	A	292	THR	0	-0.018	-0.021	19.642	0.004	0.004	0.000	0.000	0.000	0.000
284	A	293	ILE	0	0.006	0.005	15.579	-0.222	-0.222	0.000	0.000	0.000	0.000
285	A	294	ASP	-1	-0.763	-0.867	17.631	-14.917	-14.917	0.000	0.000	0.000	0.000
286	A	295	TYR	0	0.008	-0.024	18.029	-0.798	-0.798	0.000	0.000	0.000	0.000
287	A	296	PRO	0	0.034	0.024	15.214	-0.404	-0.404	0.000	0.000	0.000	0.000
288	A	297	PHE	0	0.040	0.035	15.732	-1.131	-1.131	0.000	0.000	0.000	0.000
289	A	298	LYS	1	0.902	0.949	17.866	16.779	16.779	0.000	0.000	0.000	0.000
290	A	299	GLY	0	0.032	0.019	19.231	-0.618	-0.618	0.000	0.000	0.000	0.000
291	A	300	HIS	0	-0.019	0.002	17.079	-0.290	-0.290	0.000	0.000	0.000	0.000
292	A	301	GLY	0	0.037	0.044	21.673	0.266	0.266	0.000	0.000	0.000	0.000
293	A	302	THR	0	0.030	0.025	23.303	-0.587	-0.587	0.000	0.000	0.000	0.000
294	A	303	ILE	0	0.000	0.007	22.147	-0.074	-0.074	0.000	0.000	0.000	0.000
295	A	304	ILE	0	-0.028	-0.005	25.699	0.461	0.461	0.000	0.000	0.000	0.000
296	A	305	GLY	0	0.011	0.016	28.194	-0.158	-0.158	0.000	0.000	0.000	0.000
297	A	306	ASP	-1	-0.839	-0.923	29.154	-9.778	-9.778	0.000	0.000	0.000	0.000
298	A	307	LEU	0	-0.002	-0.012	25.744	0.036	0.036	0.000	0.000	0.000	0.000
299	A	308	HIS	0	0.040	0.047	30.270	0.043	0.043	0.000	0.000	0.000	0.000
300	A	309	PHE	0	-0.043	-0.022	30.490	0.052	0.052	0.000	0.000	0.000	0.000
301	A	310	PRO	0	0.010	0.019	35.964	0.144	0.144	0.000	0.000	0.000	0.000
302	A	311	MET	0	0.027	0.014	39.645	-0.035	-0.035	0.000	0.000	0.000	0.000

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