FMO DATABASE

FMODB ID: 2LL4R

Calculation Name: 4FB5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4FB5

Chain ID: A

ChEMBL ID:

UniProt ID: Q2KAI6

Base Structure: X-ray

Registration Date: 2023-09-27

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	369
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6049527.41326
FMO2-HF: Nuclear repulsion	5905687.231092
FMO2-HF: Total energy	-143840.182168
FMO2-MP2: Total energy	-144258.477303

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.
-193.67	-196.624	28.335	-13.481	-11.9	-0.145

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 : 0.880 / q_NPA : 0.929

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	LEU	0	-0.006	0.001	2.589	-20.234	-16.757	2.093	-2.303	-3.267	-0.016
4	A	5	GLY	0	0.036	0.020	2.990	11.324	11.922	0.011	-0.189	-0.420	0.000
5	A	6	ILE	0	-0.060	-0.030	4.431	1.108	1.158	-0.001	-0.003	-0.046	0.000
6	A	7	GLY	0	0.065	0.036	7.868	1.549	1.549	0.000	0.000	0.000	0.000
7	A	8	LEU	0	-0.086	-0.046	10.419	0.468	0.468	0.000	0.000	0.000	0.000
8	A	9	ILE	0	0.037	0.023	14.074	0.795	0.795	0.000	0.000	0.000	0.000
9	A	10	GLY	0	0.019	0.021	17.210	0.412	0.412	0.000	0.000	0.000	0.000
10	A	11	THR	0	-0.060	-0.065	19.551	-0.409	-0.409	0.000	0.000	0.000	0.000
11	A	12	GLY	0	0.054	0.025	21.985	0.548	0.548	0.000	0.000	0.000	0.000
12	A	13	TYR	0	-0.013	-0.025	23.363	-0.549	-0.549	0.000	0.000	0.000	0.000
13	A	14	MET	0	0.041	0.020	21.777	-0.480	-0.480	0.000	0.000	0.000	0.000
14	A	15	GLY	0	0.065	0.046	19.249	-0.773	-0.773	0.000	0.000	0.000	0.000
15	A	16	LYS	1	0.900	0.942	18.872	12.286	12.286	0.000	0.000	0.000	0.000
16	A	17	CYS	0	-0.079	-0.032	20.351	-0.445	-0.445	0.000	0.000	0.000	0.000
17	A	18	HIS	1	0.833	0.889	15.585	18.338	18.338	0.000	0.000	0.000	0.000
18	A	19	ALA	0	0.019	0.018	15.629	-1.189	-1.189	0.000	0.000	0.000	0.000
19	A	20	LEU	0	-0.028	-0.020	16.291	-0.635	-0.635	0.000	0.000	0.000	0.000
20	A	21	ALA	0	-0.011	-0.002	16.579	-0.219	-0.219	0.000	0.000	0.000	0.000
21	A	22	TRP	0	0.056	-0.005	9.459	-1.117	-1.117	0.000	0.000	0.000	0.000
22	A	23	ASN	0	-0.012	0.009	12.758	-2.126	-2.126	0.000	0.000	0.000	0.000
23	A	24	ALA	0	0.002	0.013	15.112	0.481	0.481	0.000	0.000	0.000	0.000
24	A	25	VAL	0	0.008	-0.002	12.542	0.466	0.466	0.000	0.000	0.000	0.000
25	A	26	LYS	1	0.781	0.874	9.372	24.430	24.430	0.000	0.000	0.000	0.000
26	A	27	THR	0	-0.014	-0.014	13.319	0.273	0.273	0.000	0.000	0.000	0.000
27	A	28	VAL	0	-0.009	0.014	16.767	0.739	0.739	0.000	0.000	0.000	0.000
28	A	29	PHE	0	0.020	0.001	15.072	0.779	0.779	0.000	0.000	0.000	0.000
29	A	30	GLY	0	0.001	0.010	14.348	0.895	0.895	0.000	0.000	0.000	0.000
30	A	31	ASP	-1	-0.846	-0.902	12.481	-19.536	-19.536	0.000	0.000	0.000	0.000
31	A	32	VAL	0	0.031	0.028	8.667	-1.049	-1.049	0.000	0.000	0.000	0.000
32	A	33	GLU	-1	-0.794	-0.882	5.135	-25.579	-25.579	0.000	0.000	0.000	0.000
33	A	34	ARG	1	0.831	0.891	7.296	22.449	22.449	0.000	0.000	0.000	0.000
34	A	35	PRO	0	-0.010	0.004	7.326	-3.582	-3.582	0.000	0.000	0.000	0.000
35	A	36	ARG	1	0.797	0.871	5.141	47.026	47.026	0.000	0.000	0.000	0.000
36	A	37	LEU	0	0.006	0.006	7.901	-3.040	-3.040	0.000	0.000	0.000	0.000
37	A	38	VAL	0	0.003	0.022	5.988	2.034	2.034	0.000	0.000	0.000	0.000
38	A	39	HIS	0	-0.015	-0.023	9.360	4.372	4.372	0.000	0.000	0.000	0.000
39	A	40	LEU	0	-0.020	0.004	11.836	-0.347	-0.347	0.000	0.000	0.000	0.000
40	A	41	ALA	0	0.044	0.015	15.190	0.555	0.555	0.000	0.000	0.000	0.000
41	A	42	GLU	-1	-0.773	-0.872	18.079	-13.860	-13.860	0.000	0.000	0.000	0.000
42	A	43	ALA	0	-0.023	-0.001	21.667	0.202	0.202	0.000	0.000	0.000	0.000
43	A	44	ASN	0	-0.086	-0.052	24.299	0.567	0.567	0.000	0.000	0.000	0.000
44	A	45	ALA	0	0.065	0.032	25.651	0.364	0.364	0.000	0.000	0.000	0.000
45	A	46	GLY	0	0.039	0.027	24.153	-0.498	-0.498	0.000	0.000	0.000	0.000
46	A	47	LEU	0	-0.018	-0.005	24.093	0.133	0.133	0.000	0.000	0.000	0.000
47	A	48	ALA	0	-0.012	-0.008	19.824	-0.208	-0.208	0.000	0.000	0.000	0.000
48	A	49	GLU	-1	-0.810	-0.924	20.456	-15.220	-15.220	0.000	0.000	0.000	0.000
49	A	50	ALA	0	-0.014	-0.003	21.675	-0.155	-0.155	0.000	0.000	0.000	0.000
50	A	51	ARG	1	0.821	0.886	21.016	12.875	12.875	0.000	0.000	0.000	0.000
51	A	52	ALA	0	0.015	0.012	17.413	-0.427	-0.427	0.000	0.000	0.000	0.000
52	A	53	GLY	0	0.028	0.024	18.583	-0.501	-0.501	0.000	0.000	0.000	0.000
53	A	54	GLU	-1	-0.873	-0.922	21.257	-12.849	-12.849	0.000	0.000	0.000	0.000
54	A	55	PHE	0	-0.086	-0.059	17.554	0.221	0.221	0.000	0.000	0.000	0.000
55	A	56	GLY	0	0.008	0.020	17.006	-0.821	-0.821	0.000	0.000	0.000	0.000
56	A	57	PHE	0	-0.051	-0.044	11.786	-1.222	-1.222	0.000	0.000	0.000	0.000
57	A	58	GLU	-1	-0.859	-0.917	10.132	-30.183	-30.183	0.000	0.000	0.000	0.000
58	A	59	LYS	1	0.787	0.880	9.437	31.755	31.755	0.000	0.000	0.000	0.000
59	A	60	ALA	0	0.001	0.001	14.671	-0.372	-0.372	0.000	0.000	0.000	0.000
60	A	61	THR	0	0.016	-0.013	15.980	0.256	0.256	0.000	0.000	0.000	0.000
61	A	62	ALA	0	0.026	0.005	18.744	0.123	0.123	0.000	0.000	0.000	0.000
62	A	63	ASP	-1	-0.874	-0.930	19.680	-15.754	-15.754	0.000	0.000	0.000	0.000
63	A	64	TRP	0	0.038	0.001	17.169	-1.199	-1.199	0.000	0.000	0.000	0.000
64	A	65	ARG	1	0.834	0.902	16.116	13.036	13.036	0.000	0.000	0.000	0.000
65	A	66	ALA	0	0.031	0.011	15.684	-1.129	-1.129	0.000	0.000	0.000	0.000
66	A	67	LEU	0	-0.061	-0.007	12.245	-1.546	-1.546	0.000	0.000	0.000	0.000
67	A	68	ILE	0	-0.056	-0.034	11.378	-2.598	-2.598	0.000	0.000	0.000	0.000
68	A	69	ALA	0	-0.003	-0.004	11.332	-1.966	-1.966	0.000	0.000	0.000	0.000
69	A	70	ASP	-1	-0.777	-0.852	8.660	-34.047	-34.047	0.000	0.000	0.000	0.000
70	A	71	PRO	0	-0.003	-0.007	7.375	-3.347	-3.347	0.000	0.000	0.000	0.000
71	A	72	GLU	-1	-0.819	-0.879	4.371	-44.877	-44.769	-0.001	-0.004	-0.103	0.000
72	A	73	VAL	0	-0.059	-0.007	3.458	-14.414	-13.888	0.005	-0.281	-0.250	-0.002
73	A	74	ASP	-1	-0.766	-0.858	1.785	-149.722	-157.510	26.229	-10.684	-7.757	-0.127
74	A	75	VAL	0	-0.009	-0.018	4.677	7.773	7.848	-0.001	-0.017	-0.057	0.000
75	A	76	VAL	0	0.037	0.021	8.119	0.123	0.123	0.000	0.000	0.000	0.000
76	A	77	SER	0	-0.023	0.000	11.365	1.814	1.814	0.000	0.000	0.000	0.000
77	A	78	VAL	0	0.018	0.008	14.235	0.355	0.355	0.000	0.000	0.000	0.000
78	A	79	THR	0	-0.038	-0.045	17.519	0.714	0.714	0.000	0.000	0.000	0.000
79	A	80	THR	0	-0.010	-0.017	20.405	0.693	0.693	0.000	0.000	0.000	0.000
80	A	81	PRO	0	0.000	-0.015	22.744	-0.015	-0.015	0.000	0.000	0.000	0.000
81	A	82	ASN	0	0.020	0.007	25.365	-0.623	-0.623	0.000	0.000	0.000	0.000
82	A	83	GLN	0	0.041	0.015	26.455	-0.521	-0.521	0.000	0.000	0.000	0.000
83	A	84	PHE	0	0.019	0.002	22.967	-0.039	-0.039	0.000	0.000	0.000	0.000
84	A	85	HIS	1	0.828	0.923	21.607	13.062	13.062	0.000	0.000	0.000	0.000
85	A	86	ALA	0	0.111	0.039	21.102	-0.743	-0.743	0.000	0.000	0.000	0.000
86	A	87	GLU	-1	-0.835	-0.904	21.576	-14.203	-14.203	0.000	0.000	0.000	0.000
87	A	88	MET	0	-0.015	0.021	17.991	-0.695	-0.695	0.000	0.000	0.000	0.000
88	A	89	ALA	0	0.017	0.007	16.954	-1.287	-1.287	0.000	0.000	0.000	0.000
89	A	90	ILE	0	0.005	0.001	16.697	-0.949	-0.949	0.000	0.000	0.000	0.000
90	A	91	ALA	0	0.025	0.013	17.243	-0.654	-0.654	0.000	0.000	0.000	0.000
91	A	92	ALA	0	-0.002	-0.005	12.837	-1.068	-1.068	0.000	0.000	0.000	0.000
92	A	93	LEU	0	-0.030	-0.015	12.362	-1.824	-1.824	0.000	0.000	0.000	0.000
93	A	94	GLU	-1	-0.842	-0.911	13.527	-16.753	-16.753	0.000	0.000	0.000	0.000
94	A	95	ALA	0	-0.057	-0.010	12.169	-0.085	-0.085	0.000	0.000	0.000	0.000
95	A	96	GLY	0	0.018	0.018	10.124	-2.652	-2.652	0.000	0.000	0.000	0.000
96	A	97	LYS	1	0.782	0.897	6.958	33.398	33.398	0.000	0.000	0.000	0.000
97	A	98	HIS	0	0.061	0.038	7.073	5.598	5.598	0.000	0.000	0.000	0.000
98	A	99	VAL	0	-0.003	-0.005	10.286	-0.407	-0.407	0.000	0.000	0.000	0.000
99	A	100	TRP	0	-0.038	-0.023	13.487	0.356	0.356	0.000	0.000	0.000	0.000
100	A	101	CYS	0	-0.033	-0.017	15.596	0.013	0.013	0.000	0.000	0.000	0.000
101	A	102	GLU	-1	-0.760	-0.875	18.772	-14.689	-14.689	0.000	0.000	0.000	0.000
102	A	103	LYS	1	0.865	0.976	21.930	11.142	11.142	0.000	0.000	0.000	0.000
103	A	104	PRO	0	0.001	0.003	25.143	0.069	0.069	0.000	0.000	0.000	0.000
104	A	105	MET	0	-0.049	-0.022	22.735	-0.498	-0.498	0.000	0.000	0.000	0.000
105	A	106	ALA	0	0.023	-0.017	24.942	-0.287	-0.287	0.000	0.000	0.000	0.000
106	A	107	PRO	0	-0.012	0.011	27.672	0.182	0.182	0.000	0.000	0.000	0.000
107	A	108	ALA	0	0.034	0.019	30.644	0.426	0.426	0.000	0.000	0.000	0.000
108	A	109	TYR	0	-0.023	-0.020	30.388	-0.380	-0.380	0.000	0.000	0.000	0.000
109	A	110	ALA	0	0.078	0.025	30.041	-0.330	-0.330	0.000	0.000	0.000	0.000
110	A	111	ASP	-1	-0.872	-0.911	27.327	-11.381	-11.381	0.000	0.000	0.000	0.000
111	A	112	ALA	0	0.037	0.019	25.731	-0.596	-0.596	0.000	0.000	0.000	0.000
112	A	113	GLU	-1	-0.853	-0.933	25.442	-10.744	-10.744	0.000	0.000	0.000	0.000
113	A	114	ARG	1	0.828	0.897	25.183	11.025	11.025	0.000	0.000	0.000	0.000
114	A	115	MET	0	-0.051	0.023	21.188	-0.422	-0.422	0.000	0.000	0.000	0.000
115	A	116	LEU	0	-0.004	0.008	20.987	-0.821	-0.821	0.000	0.000	0.000	0.000
116	A	117	ALA	0	0.014	0.000	21.834	-0.487	-0.487	0.000	0.000	0.000	0.000
117	A	118	THR	0	-0.027	-0.032	18.064	-0.076	-0.076	0.000	0.000	0.000	0.000
118	A	119	ALA	0	-0.002	0.012	17.339	-0.780	-0.780	0.000	0.000	0.000	0.000
119	A	120	GLU	-1	-0.831	-0.910	17.630	-13.993	-13.993	0.000	0.000	0.000	0.000
120	A	121	ARG	1	0.779	0.902	19.300	15.138	15.138	0.000	0.000	0.000	0.000
121	A	122	SER	0	-0.023	-0.019	14.328	-0.569	-0.569	0.000	0.000	0.000	0.000
122	A	123	GLY	0	-0.002	0.001	12.967	0.569	0.569	0.000	0.000	0.000	0.000
123	A	124	LYS	1	0.740	0.854	6.126	39.848	39.848	0.000	0.000	0.000	0.000
124	A	125	VAL	0	0.030	0.014	11.596	2.087	2.087	0.000	0.000	0.000	0.000
125	A	126	ALA	0	0.031	0.019	13.306	-1.028	-1.028	0.000	0.000	0.000	0.000
126	A	127	ALA	0	-0.027	-0.013	16.125	1.226	1.226	0.000	0.000	0.000	0.000
127	A	128	LEU	0	-0.001	-0.007	17.955	-0.207	-0.207	0.000	0.000	0.000	0.000
128	A	129	GLY	0	0.000	0.014	20.755	0.089	0.089	0.000	0.000	0.000	0.000
129	A	130	TYR	0	-0.029	-0.024	21.680	0.722	0.722	0.000	0.000	0.000	0.000
130	A	131	ASN	0	0.033	0.008	22.547	0.062	0.062	0.000	0.000	0.000	0.000
131	A	132	TYR	0	0.011	-0.004	23.994	0.030	0.030	0.000	0.000	0.000	0.000
132	A	133	ILE	0	-0.030	-0.011	24.681	0.313	0.313	0.000	0.000	0.000	0.000
133	A	134	GLN	0	-0.009	-0.014	21.302	0.251	0.251	0.000	0.000	0.000	0.000
134	A	135	ASN	0	0.007	0.002	24.510	-0.221	-0.221	0.000	0.000	0.000	0.000
135	A	136	PRO	0	0.016	0.003	25.528	0.151	0.151	0.000	0.000	0.000	0.000
136	A	137	VAL	0	-0.003	0.007	27.638	0.238	0.238	0.000	0.000	0.000	0.000
137	A	138	MET	0	0.010	0.009	28.982	0.373	0.373	0.000	0.000	0.000	0.000
138	A	139	ARG	1	0.825	0.906	20.704	13.888	13.888	0.000	0.000	0.000	0.000
139	A	140	HIS	0	0.000	0.002	28.228	-0.046	-0.046	0.000	0.000	0.000	0.000
140	A	141	ILE	0	0.019	0.007	31.251	0.273	0.273	0.000	0.000	0.000	0.000
141	A	142	ARG	1	0.920	0.949	27.791	11.071	11.071	0.000	0.000	0.000	0.000
142	A	143	LYS	1	0.824	0.897	30.198	9.457	9.457	0.000	0.000	0.000	0.000
143	A	144	LEU	0	-0.002	-0.003	32.200	0.255	0.255	0.000	0.000	0.000	0.000
144	A	145	VAL	0	-0.011	-0.006	35.043	0.299	0.299	0.000	0.000	0.000	0.000
145	A	146	GLY	0	-0.009	0.003	33.613	0.177	0.177	0.000	0.000	0.000	0.000
146	A	147	ASP	-1	-0.868	-0.914	34.061	-8.841	-8.841	0.000	0.000	0.000	0.000
147	A	148	GLY	0	0.016	0.018	36.513	0.235	0.235	0.000	0.000	0.000	0.000
148	A	149	VAL	0	0.000	0.004	38.335	0.276	0.276	0.000	0.000	0.000	0.000
149	A	150	ILE	0	0.023	0.008	40.246	0.214	0.214	0.000	0.000	0.000	0.000
150	A	151	GLY	0	-0.036	-0.006	42.547	0.158	0.158	0.000	0.000	0.000	0.000
151	A	152	ARG	1	0.954	0.975	42.142	6.964	6.964	0.000	0.000	0.000	0.000
152	A	153	VAL	0	0.026	0.017	39.841	0.162	0.162	0.000	0.000	0.000	0.000
153	A	154	ASN	0	-0.044	-0.026	42.833	-0.015	-0.015	0.000	0.000	0.000	0.000
154	A	155	HIS	0	-0.053	-0.030	44.963	0.132	0.132	0.000	0.000	0.000	0.000
155	A	156	VAL	0	0.020	0.013	38.978	-0.057	-0.057	0.000	0.000	0.000	0.000
156	A	157	ARG	1	0.848	0.919	42.140	6.993	6.993	0.000	0.000	0.000	0.000
157	A	158	VAL	0	0.007	-0.007	36.471	-0.148	-0.148	0.000	0.000	0.000	0.000
158	A	159	GLU	-1	-0.794	-0.876	39.758	-7.415	-7.415	0.000	0.000	0.000	0.000
159	A	160	MET	0	-0.034	-0.007	32.380	-0.338	-0.338	0.000	0.000	0.000	0.000
160	A	161	ASP	-1	-0.811	-0.887	38.025	-7.678	-7.678	0.000	0.000	0.000	0.000
161	A	162	GLU	-1	-0.895	-0.963	34.422	-9.629	-9.629	0.000	0.000	0.000	0.000
162	A	163	ASP	-1	-0.748	-0.858	39.403	-7.586	-7.586	0.000	0.000	0.000	0.000
163	A	164	PHE	0	-0.017	-0.004	35.409	0.113	0.113	0.000	0.000	0.000	0.000
164	A	165	MET	0	-0.049	-0.018	38.449	0.014	0.014	0.000	0.000	0.000	0.000
165	A	166	ALA	0	-0.001	0.009	42.113	0.164	0.164	0.000	0.000	0.000	0.000
166	A	167	ASP	-1	-0.827	-0.886	44.642	-6.835	-6.835	0.000	0.000	0.000	0.000
167	A	168	PRO	0	-0.012	0.010	45.540	-0.164	-0.164	0.000	0.000	0.000	0.000
168	A	169	ASP	-1	-0.854	-0.945	47.511	-6.453	-6.453	0.000	0.000	0.000	0.000
169	A	170	ILE	0	-0.059	-0.021	40.881	-0.059	-0.059	0.000	0.000	0.000	0.000
170	A	171	PHE	0	0.021	0.008	42.009	0.005	0.005	0.000	0.000	0.000	0.000
171	A	172	PHE	0	-0.003	-0.004	40.910	-0.203	-0.203	0.000	0.000	0.000	0.000
172	A	173	TYR	0	0.021	-0.001	34.851	-0.254	-0.254	0.000	0.000	0.000	0.000
173	A	174	TRP	0	0.087	0.028	30.558	0.018	0.018	0.000	0.000	0.000	0.000
174	A	175	LYS	1	0.810	0.915	32.115	9.870	9.870	0.000	0.000	0.000	0.000
175	A	176	SER	0	-0.002	0.006	36.420	0.065	0.065	0.000	0.000	0.000	0.000
176	A	177	GLU	-1	-0.821	-0.894	37.500	-8.250	-8.250	0.000	0.000	0.000	0.000
177	A	178	LEU	0	0.049	0.020	37.595	-0.225	-0.225	0.000	0.000	0.000	0.000
178	A	179	SER	0	-0.072	-0.034	36.433	-0.174	-0.174	0.000	0.000	0.000	0.000
179	A	180	ALA	0	-0.038	-0.020	33.250	-0.331	-0.331	0.000	0.000	0.000	0.000
180	A	181	GLY	0	-0.008	-0.012	32.896	-0.413	-0.413	0.000	0.000	0.000	0.000
181	A	182	TYR	0	-0.005	-0.031	35.129	0.359	0.359	0.000	0.000	0.000	0.000
182	A	183	GLY	0	0.013	0.004	36.865	0.292	0.292	0.000	0.000	0.000	0.000
183	A	184	ALA	0	-0.009	-0.002	36.191	-0.311	-0.311	0.000	0.000	0.000	0.000
184	A	185	LEU	0	-0.012	-0.007	36.494	-0.183	-0.183	0.000	0.000	0.000	0.000
185	A	186	ASP	-1	-0.771	-0.896	32.379	-9.628	-9.628	0.000	0.000	0.000	0.000
186	A	187	ASP	-1	-0.829	-0.895	31.438	-10.423	-10.423	0.000	0.000	0.000	0.000
187	A	188	PHE	0	-0.005	-0.008	32.072	-0.288	-0.288	0.000	0.000	0.000	0.000
188	A	189	ALA	0	0.054	0.021	33.198	-0.227	-0.227	0.000	0.000	0.000	0.000
189	A	190	VAL	0	0.044	0.019	29.862	-0.026	-0.026	0.000	0.000	0.000	0.000
190	A	191	HIS	0	0.024	0.021	26.633	-0.292	-0.292	0.000	0.000	0.000	0.000
191	A	192	PRO	0	0.012	0.018	30.763	-0.149	-0.149	0.000	0.000	0.000	0.000
192	A	193	LEU	0	0.005	0.005	32.677	0.073	0.073	0.000	0.000	0.000	0.000
193	A	194	SER	0	-0.017	-0.021	27.576	-0.197	-0.197	0.000	0.000	0.000	0.000
194	A	195	LEU	0	-0.010	-0.018	29.666	-0.126	-0.126	0.000	0.000	0.000	0.000
195	A	196	LEU	0	-0.017	-0.011	31.369	0.102	0.102	0.000	0.000	0.000	0.000
196	A	197	TRP	0	-0.010	-0.001	23.918	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	198	TYR	0	-0.013	-0.009	25.099	0.006	0.006	0.000	0.000	0.000	0.000
198	A	199	LEU	0	-0.063	-0.022	29.368	0.001	0.001	0.000	0.000	0.000	0.000
199	A	200	PHE	0	-0.066	-0.039	32.774	0.268	0.268	0.000	0.000	0.000	0.000
200	A	201	GLY	0	0.036	0.021	32.380	-0.032	-0.032	0.000	0.000	0.000	0.000
201	A	202	HIS	0	-0.048	-0.021	28.869	0.224	0.224	0.000	0.000	0.000	0.000
202	A	203	VAL	0	0.001	0.000	33.961	0.268	0.268	0.000	0.000	0.000	0.000
203	A	204	GLU	-1	-0.876	-0.938	37.210	-8.240	-8.240	0.000	0.000	0.000	0.000
204	A	205	ALA	0	0.009	0.016	39.866	0.071	0.071	0.000	0.000	0.000	0.000
205	A	206	VAL	0	-0.033	-0.026	40.209	-0.074	-0.074	0.000	0.000	0.000	0.000
206	A	207	ILE	0	0.019	0.009	43.459	0.131	0.131	0.000	0.000	0.000	0.000
207	A	208	THR	0	-0.040	-0.028	42.932	-0.070	-0.070	0.000	0.000	0.000	0.000
208	A	209	ASP	-1	-0.860	-0.923	45.574	-6.584	-6.584	0.000	0.000	0.000	0.000
209	A	210	MET	0	-0.043	-0.030	40.303	-0.234	-0.234	0.000	0.000	0.000	0.000
210	A	211	VAL	0	-0.003	0.012	45.410	0.174	0.174	0.000	0.000	0.000	0.000
211	A	212	LYS	1	0.860	0.919	45.393	6.896	6.896	0.000	0.000	0.000	0.000
212	A	213	PRO	0	-0.055	-0.014	45.706	0.148	0.148	0.000	0.000	0.000	0.000
213	A	214	TYR	0	-0.014	-0.030	46.699	0.216	0.216	0.000	0.000	0.000	0.000
214	A	215	PRO	0	0.001	-0.004	48.304	-0.123	-0.123	0.000	0.000	0.000	0.000
215	A	216	ASP	-1	-0.849	-0.916	48.264	-6.466	-6.466	0.000	0.000	0.000	0.000
216	A	217	ARG	1	0.820	0.906	43.610	7.410	7.410	0.000	0.000	0.000	0.000
217	A	218	PRO	0	0.028	0.016	46.734	0.019	0.019	0.000	0.000	0.000	0.000
218	A	219	LEU	0	-0.030	-0.016	44.103	-0.235	-0.235	0.000	0.000	0.000	0.000
219	A	220	SER	0	-0.024	-0.040	42.486	0.117	0.117	0.000	0.000	0.000	0.000
220	A	221	GLU	-1	-0.910	-0.928	42.705	-7.528	-7.528	0.000	0.000	0.000	0.000
221	A	222	GLY	0	-0.014	0.003	46.298	0.166	0.166	0.000	0.000	0.000	0.000
222	A	223	GLY	0	-0.024	-0.012	49.072	-0.038	-0.038	0.000	0.000	0.000	0.000
223	A	224	ARG	1	0.797	0.876	48.868	6.380	6.380	0.000	0.000	0.000	0.000
224	A	225	ARG	1	0.793	0.882	40.987	7.799	7.799	0.000	0.000	0.000	0.000
225	A	226	ALA	0	0.023	0.006	47.352	-0.031	-0.031	0.000	0.000	0.000	0.000
226	A	227	VAL	0	0.004	0.011	43.426	-0.177	-0.177	0.000	0.000	0.000	0.000
227	A	228	GLU	-1	-0.839	-0.901	41.722	-7.679	-7.679	0.000	0.000	0.000	0.000
228	A	229	ASN	0	-0.035	-0.017	38.044	0.208	0.208	0.000	0.000	0.000	0.000
229	A	230	HIS	0	0.001	-0.006	41.592	0.226	0.226	0.000	0.000	0.000	0.000
230	A	231	ASP	-1	-0.821	-0.915	40.790	-8.200	-8.200	0.000	0.000	0.000	0.000
231	A	232	ALA	0	-0.017	-0.011	41.662	-0.115	-0.115	0.000	0.000	0.000	0.000
232	A	233	ALA	0	-0.008	-0.002	41.001	0.071	0.071	0.000	0.000	0.000	0.000
233	A	234	ASN	0	-0.050	-0.030	42.854	-0.185	-0.185	0.000	0.000	0.000	0.000
234	A	235	VAL	0	0.028	0.007	40.913	0.074	0.074	0.000	0.000	0.000	0.000
235	A	236	LEU	0	-0.016	0.004	44.012	-0.011	-0.011	0.000	0.000	0.000	0.000
236	A	237	MET	0	-0.010	-0.013	38.887	-0.139	-0.139	0.000	0.000	0.000	0.000
237	A	238	ARG	1	0.867	0.934	42.449	7.150	7.150	0.000	0.000	0.000	0.000
238	A	239	LEU	0	0.015	0.012	36.974	-0.153	-0.153	0.000	0.000	0.000	0.000
239	A	240	ASP	-1	-0.811	-0.907	34.796	-9.019	-9.019	0.000	0.000	0.000	0.000
240	A	241	GLY	0	-0.034	0.000	38.044	0.036	0.036	0.000	0.000	0.000	0.000
241	A	242	GLY	0	-0.002	0.005	41.058	0.212	0.212	0.000	0.000	0.000	0.000
242	A	243	ILE	0	-0.021	-0.005	39.128	0.230	0.230	0.000	0.000	0.000	0.000
243	A	244	SER	0	-0.010	-0.002	42.831	-0.078	-0.078	0.000	0.000	0.000	0.000
244	A	245	ALA	0	0.032	0.016	40.906	0.009	0.009	0.000	0.000	0.000	0.000
245	A	246	VAL	0	0.002	-0.004	42.910	0.108	0.108	0.000	0.000	0.000	0.000
246	A	247	LEU	0	-0.013	-0.004	36.662	-0.165	-0.165	0.000	0.000	0.000	0.000
247	A	248	MET	0	-0.009	-0.008	41.067	0.220	0.220	0.000	0.000	0.000	0.000
248	A	249	ALA	0	0.002	-0.001	38.206	-0.216	-0.216	0.000	0.000	0.000	0.000
249	A	250	ASN	0	0.045	0.005	40.120	0.103	0.103	0.000	0.000	0.000	0.000
250	A	251	ARG	1	0.825	0.892	35.235	8.742	8.742	0.000	0.000	0.000	0.000
251	A	252	ALA	0	0.005	0.002	40.297	-0.007	-0.007	0.000	0.000	0.000	0.000
252	A	253	ALA	0	-0.008	-0.003	42.923	0.233	0.233	0.000	0.000	0.000	0.000
253	A	254	TRP	0	0.012	-0.015	44.304	-0.143	-0.143	0.000	0.000	0.000	0.000
254	A	255	GLY	0	-0.042	-0.015	44.833	0.138	0.138	0.000	0.000	0.000	0.000
255	A	256	ARG	1	0.788	0.895	41.328	7.400	7.400	0.000	0.000	0.000	0.000
256	A	257	LYS	1	0.793	0.860	38.624	7.763	7.763	0.000	0.000	0.000	0.000
257	A	258	GLY	0	0.012	0.011	35.418	-0.236	-0.236	0.000	0.000	0.000	0.000
258	A	259	ARG	1	0.694	0.852	35.318	7.651	7.651	0.000	0.000	0.000	0.000
259	A	260	ILE	0	0.030	-0.002	32.117	-0.117	-0.117	0.000	0.000	0.000	0.000
260	A	261	ALA	0	-0.029	0.009	36.312	-0.061	-0.061	0.000	0.000	0.000	0.000
261	A	262	LEU	0	-0.006	-0.001	35.337	0.009	0.009	0.000	0.000	0.000	0.000
262	A	263	GLN	0	0.023	0.017	39.101	0.236	0.236	0.000	0.000	0.000	0.000
263	A	264	ILE	0	0.019	0.016	37.253	-0.018	-0.018	0.000	0.000	0.000	0.000
264	A	265	TYR	0	0.005	-0.009	41.880	0.135	0.135	0.000	0.000	0.000	0.000
265	A	266	GLY	0	0.051	0.010	44.418	-0.058	-0.058	0.000	0.000	0.000	0.000
266	A	267	SER	0	-0.046	-0.025	45.387	0.055	0.055	0.000	0.000	0.000	0.000
267	A	268	LYS	1	0.859	0.927	43.364	7.207	7.207	0.000	0.000	0.000	0.000
268	A	269	GLY	0	0.046	0.031	45.296	0.022	0.022	0.000	0.000	0.000	0.000
269	A	270	SER	0	-0.070	-0.039	43.994	0.063	0.063	0.000	0.000	0.000	0.000
270	A	271	ILE	0	-0.003	0.005	37.750	-0.005	-0.005	0.000	0.000	0.000	0.000
271	A	272	LEU	0	-0.003	0.011	41.323	0.022	0.022	0.000	0.000	0.000	0.000
272	A	273	TYR	0	0.020	-0.024	32.515	-0.136	-0.136	0.000	0.000	0.000	0.000
273	A	274	ASP	-1	-0.760	-0.872	37.634	-7.979	-7.979	0.000	0.000	0.000	0.000
274	A	275	GLN	0	0.040	0.052	30.443	-0.050	-0.050	0.000	0.000	0.000	0.000
275	A	276	GLU	-1	-0.797	-0.914	35.052	-8.283	-8.283	0.000	0.000	0.000	0.000
276	A	277	ARG	1	0.755	0.863	37.568	7.922	7.922	0.000	0.000	0.000	0.000
277	A	278	MET	0	0.019	0.014	30.651	-0.184	-0.184	0.000	0.000	0.000	0.000
278	A	279	ASN	0	-0.024	0.005	32.126	-0.493	-0.493	0.000	0.000	0.000	0.000
279	A	280	GLU	-1	-0.785	-0.873	34.457	-7.718	-7.718	0.000	0.000	0.000	0.000
280	A	281	PHE	0	-0.007	-0.003	35.622	-0.156	-0.156	0.000	0.000	0.000	0.000
281	A	282	GLU	-1	-0.875	-0.945	38.547	-7.254	-7.254	0.000	0.000	0.000	0.000
282	A	283	LEU	0	-0.017	-0.006	39.572	-0.060	-0.060	0.000	0.000	0.000	0.000
283	A	284	TYR	0	-0.034	-0.007	42.609	0.116	0.116	0.000	0.000	0.000	0.000
284	A	285	GLN	0	0.005	-0.021	43.043	-0.229	-0.229	0.000	0.000	0.000	0.000
285	A	286	ALA	0	-0.022	-0.004	46.604	0.111	0.111	0.000	0.000	0.000	0.000
286	A	287	GLU	-1	-0.950	-0.971	45.267	-6.864	-6.864	0.000	0.000	0.000	0.000
287	A	288	GLY	0	0.046	0.022	49.340	-0.066	-0.066	0.000	0.000	0.000	0.000
288	A	289	PRO	0	0.019	0.013	52.104	0.044	0.044	0.000	0.000	0.000	0.000
289	A	290	GLY	0	0.007	0.003	54.843	-0.068	-0.068	0.000	0.000	0.000	0.000
290	A	291	SER	0	-0.054	-0.052	56.241	-0.014	-0.014	0.000	0.000	0.000	0.000
291	A	292	GLU	-1	-0.880	-0.923	52.891	-5.604	-5.604	0.000	0.000	0.000	0.000
292	A	293	GLN	0	-0.054	-0.004	51.113	-0.198	-0.198	0.000	0.000	0.000	0.000
293	A	294	GLY	0	0.034	0.002	49.842	0.092	0.092	0.000	0.000	0.000	0.000
294	A	295	PHE	0	-0.033	-0.028	44.706	-0.079	-0.079	0.000	0.000	0.000	0.000
295	A	296	ARG	1	0.925	0.955	43.669	7.064	7.064	0.000	0.000	0.000	0.000
296	A	297	LYS	1	0.855	0.921	41.733	7.342	7.342	0.000	0.000	0.000	0.000
297	A	298	ILE	0	-0.054	-0.022	36.857	0.062	0.062	0.000	0.000	0.000	0.000
298	A	299	LEU	0	0.015	0.006	37.103	-0.159	-0.159	0.000	0.000	0.000	0.000
299	A	300	ALA	0	0.016	0.005	31.511	-0.036	-0.036	0.000	0.000	0.000	0.000
300	A	301	ALA	0	0.023	0.002	32.074	0.163	0.163	0.000	0.000	0.000	0.000
301	A	302	PRO	0	-0.012	-0.004	28.347	-0.220	-0.220	0.000	0.000	0.000	0.000
302	A	303	ALA	0	0.006	0.005	27.932	-0.276	-0.276	0.000	0.000	0.000	0.000
303	A	304	HIS	0	-0.016	0.007	29.308	-0.231	-0.231	0.000	0.000	0.000	0.000
304	A	305	ARG	1	0.870	0.918	21.065	12.043	12.043	0.000	0.000	0.000	0.000
305	A	306	PRO	0	0.000	-0.001	21.472	0.093	0.093	0.000	0.000	0.000	0.000
306	A	307	TYR	0	0.080	0.010	23.405	-0.296	-0.296	0.000	0.000	0.000	0.000
307	A	308	ASP	-1	-0.805	-0.894	22.957	-12.384	-12.384	0.000	0.000	0.000	0.000
308	A	309	ARG	1	0.757	0.877	18.098	14.066	14.066	0.000	0.000	0.000	0.000
309	A	310	PHE	0	-0.018	0.005	21.529	-0.475	-0.475	0.000	0.000	0.000	0.000
310	A	311	ILE	0	0.024	0.011	24.569	0.181	0.181	0.000	0.000	0.000	0.000
311	A	312	PRO	0	-0.018	-0.005	27.651	0.078	0.078	0.000	0.000	0.000	0.000
312	A	313	ALA	0	0.034	0.013	29.288	0.326	0.326	0.000	0.000	0.000	0.000
313	A	314	PRO	0	0.032	0.010	32.457	-0.233	-0.233	0.000	0.000	0.000	0.000
314	A	315	GLY	0	-0.020	-0.008	34.413	0.149	0.149	0.000	0.000	0.000	0.000
315	A	316	HIS	0	-0.092	-0.039	32.770	0.114	0.114	0.000	0.000	0.000	0.000
316	A	317	GLY	0	-0.017	-0.001	32.394	0.044	0.044	0.000	0.000	0.000	0.000
317	A	318	LEU	0	-0.014	-0.016	26.254	-0.221	-0.221	0.000	0.000	0.000	0.000
318	A	319	GLY	0	0.053	0.023	28.041	0.450	0.450	0.000	0.000	0.000	0.000
319	A	320	PHE	0	0.038	-0.004	25.308	-0.373	-0.373	0.000	0.000	0.000	0.000
320	A	321	ASN	0	0.055	0.021	23.322	-0.369	-0.369	0.000	0.000	0.000	0.000
321	A	322	ASP	-1	-0.792	-0.885	22.328	-13.369	-13.369	0.000	0.000	0.000	0.000
322	A	323	LEU	0	-0.020	0.000	22.345	-0.517	-0.517	0.000	0.000	0.000	0.000
323	A	324	LYS	1	0.768	0.867	19.388	14.579	14.579	0.000	0.000	0.000	0.000
324	A	325	ILE	0	-0.011	0.001	17.974	-1.183	-1.183	0.000	0.000	0.000	0.000
325	A	326	ILE	0	-0.019	-0.009	17.594	-1.008	-1.008	0.000	0.000	0.000	0.000
326	A	327	GLU	-1	-0.766	-0.888	18.144	-16.241	-16.241	0.000	0.000	0.000	0.000
327	A	328	CYS	0	-0.026	0.010	12.932	-1.103	-1.103	0.000	0.000	0.000	0.000
328	A	329	ARG	1	0.799	0.871	12.274	19.270	19.270	0.000	0.000	0.000	0.000
329	A	330	GLU	-1	-0.728	-0.841	14.105	-17.026	-17.026	0.000	0.000	0.000	0.000
330	A	331	LEU	0	-0.009	0.002	11.785	-0.207	-0.207	0.000	0.000	0.000	0.000
331	A	332	ILE	0	-0.041	-0.034	8.551	-1.277	-1.277	0.000	0.000	0.000	0.000
332	A	333	ARG	1	0.773	0.875	10.344	16.597	16.597	0.000	0.000	0.000	0.000
333	A	334	ALA	0	-0.006	-0.005	12.640	0.099	0.099	0.000	0.000	0.000	0.000
334	A	335	ILE	0	-0.088	-0.040	7.181	-0.396	-0.396	0.000	0.000	0.000	0.000
335	A	336	THR	0	-0.030	-0.044	7.305	-2.194	-2.194	0.000	0.000	0.000	0.000
336	A	337	GLY	0	-0.018	0.010	9.884	1.044	1.044	0.000	0.000	0.000	0.000
337	A	338	GLU	-1	-0.849	-0.904	11.180	-20.759	-20.759	0.000	0.000	0.000	0.000
338	A	339	PRO	0	-0.014	-0.010	14.452	-0.247	-0.247	0.000	0.000	0.000	0.000
339	A	340	SER	0	-0.013	0.000	16.310	0.256	0.256	0.000	0.000	0.000	0.000
340	A	341	SER	0	-0.035	-0.012	18.421	0.784	0.784	0.000	0.000	0.000	0.000
341	A	342	ILE	0	0.017	0.009	16.598	-0.023	-0.023	0.000	0.000	0.000	0.000
342	A	343	VAL	0	0.003	0.018	20.486	0.274	0.274	0.000	0.000	0.000	0.000
343	A	344	THR	0	0.031	0.001	19.877	-0.640	-0.640	0.000	0.000	0.000	0.000
344	A	345	PHE	0	0.064	0.003	18.648	0.606	0.606	0.000	0.000	0.000	0.000
345	A	346	LYS	1	0.863	0.915	21.928	13.335	13.335	0.000	0.000	0.000	0.000
346	A	347	ASP	-1	-0.819	-0.897	24.510	-12.099	-12.099	0.000	0.000	0.000	0.000
347	A	348	GLY	0	0.035	0.008	24.774	0.473	0.473	0.000	0.000	0.000	0.000
348	A	349	LEU	0	0.052	0.027	25.889	0.486	0.486	0.000	0.000	0.000	0.000
349	A	350	ARG	1	0.817	0.919	27.793	10.032	10.032	0.000	0.000	0.000	0.000
350	A	351	ILE	0	0.025	0.007	27.795	0.500	0.500	0.000	0.000	0.000	0.000
351	A	352	GLU	-1	-0.776	-0.904	27.273	-11.639	-11.639	0.000	0.000	0.000	0.000
352	A	353	LYS	1	0.902	0.953	31.291	9.409	9.409	0.000	0.000	0.000	0.000
353	A	354	SER	0	-0.031	-0.023	33.578	0.408	0.408	0.000	0.000	0.000	0.000
354	A	355	VAL	0	0.022	0.014	33.611	0.295	0.295	0.000	0.000	0.000	0.000
355	A	356	HIS	0	0.037	0.027	32.077	0.535	0.535	0.000	0.000	0.000	0.000
356	A	357	ALA	0	0.019	0.020	36.861	0.272	0.272	0.000	0.000	0.000	0.000
357	A	358	MET	0	-0.028	-0.007	37.971	0.223	0.223	0.000	0.000	0.000	0.000
358	A	359	ALA	0	0.053	0.030	39.426	0.235	0.235	0.000	0.000	0.000	0.000
359	A	360	GLN	0	-0.080	-0.053	41.044	0.052	0.052	0.000	0.000	0.000	0.000
360	A	361	SER	0	-0.042	-0.033	42.999	0.218	0.218	0.000	0.000	0.000	0.000
361	A	362	PHE	0	0.037	0.016	44.600	0.193	0.193	0.000	0.000	0.000	0.000
362	A	363	HIS	0	-0.021	-0.014	43.149	0.324	0.324	0.000	0.000	0.000	0.000
363	A	364	GLU	-1	-0.822	-0.885	45.987	-6.931	-6.931	0.000	0.000	0.000	0.000
364	A	365	ARG	1	0.882	0.951	48.942	6.314	6.314	0.000	0.000	0.000	0.000
365	A	366	ARG	1	0.825	0.909	46.022	7.096	7.096	0.000	0.000	0.000	0.000
366	A	367	TRP	0	0.024	0.021	45.358	-0.169	-0.169	0.000	0.000	0.000	0.000
367	A	368	ILE	0	-0.055	-0.019	42.329	0.078	0.078	0.000	0.000	0.000	0.000
368	A	369	GLU	-1	-0.858	-0.933	43.107	-7.350	-7.350	0.000	0.000	0.000	0.000
369	A	370	ILE	0	-0.079	-0.041	36.656	-0.320	-0.320	0.000	0.000	0.000	0.000

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