FMO DATABASE

FMODB ID: K2RG3

Calculation Name: 1EDZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1EDZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q02046

Base Structure: X-ray

Registration Date: 2023-09-26

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	317
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4903269.021815
FMO2-HF: Nuclear repulsion	4777028.012824
FMO2-HF: Total energy	-126241.008991
FMO2-MP2: Total energy	-126608.465884

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:3:LYS)

Summations of interaction energy for fragment #1(A:3: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.
-60.18	-61.933	22.422	-12.005	-8.665	-0.137

Interaction energy analysis for fragmet #1(A:3:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.866 / q_NPA : 0.933

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	5	GLY	0	0.044	0.053	1.720	-45.900	-46.818	13.232	-7.356	-4.958	-0.075
4	A	6	ARG	1	0.884	0.948	4.026	51.270	51.513	-0.001	-0.017	-0.225	0.000
5	A	7	THR	0	0.038	0.013	5.454	2.510	2.510	0.000	0.000	0.000	0.000
6	A	8	ILE	0	-0.054	-0.022	8.395	0.313	0.313	0.000	0.000	0.000	0.000
7	A	9	LEU	0	0.049	0.021	11.647	0.953	0.953	0.000	0.000	0.000	0.000
8	A	10	ALA	0	0.052	0.018	15.258	0.226	0.226	0.000	0.000	0.000	0.000
9	A	11	SER	0	-0.023	-0.016	18.133	0.243	0.243	0.000	0.000	0.000	0.000
10	A	12	LYS	1	1.003	1.021	11.770	23.647	23.647	0.000	0.000	0.000	0.000
11	A	13	VAL	0	-0.024	-0.005	15.578	0.211	0.211	0.000	0.000	0.000	0.000
12	A	14	ALA	0	0.015	0.001	17.951	0.626	0.626	0.000	0.000	0.000	0.000
13	A	15	GLU	-1	-0.881	-0.962	19.681	-15.451	-15.451	0.000	0.000	0.000	0.000
14	A	16	THR	0	-0.076	-0.038	19.257	0.244	0.244	0.000	0.000	0.000	0.000
15	A	17	PHE	0	-0.005	-0.012	21.332	0.432	0.432	0.000	0.000	0.000	0.000
16	A	18	ASN	0	0.030	0.028	24.692	0.599	0.599	0.000	0.000	0.000	0.000
17	A	19	THR	0	0.044	0.014	26.392	0.427	0.427	0.000	0.000	0.000	0.000
18	A	20	GLU	-1	-0.820	-0.863	27.704	-10.705	-10.705	0.000	0.000	0.000	0.000
19	A	21	ILE	0	0.026	0.005	27.768	0.455	0.455	0.000	0.000	0.000	0.000
20	A	22	ILE	0	0.033	0.028	30.574	0.355	0.355	0.000	0.000	0.000	0.000
21	A	23	ASN	0	-0.003	-0.014	31.837	0.555	0.555	0.000	0.000	0.000	0.000
22	A	24	ASN	0	-0.062	-0.028	32.941	0.513	0.513	0.000	0.000	0.000	0.000
23	A	25	VAL	0	0.044	0.023	34.759	0.307	0.307	0.000	0.000	0.000	0.000
24	A	26	GLU	-1	-0.880	-0.931	36.852	-8.045	-8.045	0.000	0.000	0.000	0.000
25	A	27	GLU	-1	-0.833	-0.912	38.747	-7.365	-7.365	0.000	0.000	0.000	0.000
26	A	28	TYR	0	-0.022	-0.009	40.066	0.225	0.225	0.000	0.000	0.000	0.000
27	A	29	LYS	1	0.862	0.930	37.802	8.495	8.495	0.000	0.000	0.000	0.000
28	A	30	LYS	1	0.812	0.909	41.387	7.823	7.823	0.000	0.000	0.000	0.000
29	A	31	THR	0	-0.012	-0.011	44.595	0.159	0.159	0.000	0.000	0.000	0.000
30	A	32	HIS	1	0.789	0.899	45.024	7.194	7.194	0.000	0.000	0.000	0.000
31	A	33	ASN	0	0.032	0.012	47.362	0.048	0.048	0.000	0.000	0.000	0.000
32	A	34	GLY	0	-0.023	-0.009	44.661	0.042	0.042	0.000	0.000	0.000	0.000
33	A	35	GLN	0	-0.014	-0.010	44.176	-0.274	-0.274	0.000	0.000	0.000	0.000
34	A	36	GLY	0	0.035	0.022	40.910	-0.017	-0.017	0.000	0.000	0.000	0.000
35	A	37	PRO	0	-0.008	-0.005	38.412	0.175	0.175	0.000	0.000	0.000	0.000
36	A	38	LEU	0	-0.019	-0.006	40.225	-0.150	-0.150	0.000	0.000	0.000	0.000
37	A	39	LEU	0	-0.043	-0.034	35.034	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	40	VAL	0	0.043	0.013	39.495	-0.059	-0.059	0.000	0.000	0.000	0.000
39	A	41	GLY	0	-0.029	-0.022	38.242	-0.164	-0.164	0.000	0.000	0.000	0.000
40	A	42	PHE	0	0.021	-0.006	38.817	0.182	0.182	0.000	0.000	0.000	0.000
41	A	43	LEU	0	-0.038	-0.010	36.285	-0.250	-0.250	0.000	0.000	0.000	0.000
42	A	44	ALA	0	0.075	0.041	39.571	0.203	0.203	0.000	0.000	0.000	0.000
43	A	45	ASN	0	-0.008	-0.014	35.992	0.017	0.017	0.000	0.000	0.000	0.000
44	A	46	ASN	0	0.015	0.008	38.923	0.059	0.059	0.000	0.000	0.000	0.000
45	A	47	ASP	-1	-0.785	-0.897	32.842	-10.071	-10.071	0.000	0.000	0.000	0.000
46	A	48	PRO	0	0.000	0.001	32.971	-0.037	-0.037	0.000	0.000	0.000	0.000
47	A	49	ALA	0	-0.007	-0.005	29.051	-0.189	-0.189	0.000	0.000	0.000	0.000
48	A	50	ALA	0	0.037	0.016	30.274	-0.268	-0.268	0.000	0.000	0.000	0.000
49	A	51	LYS	1	0.993	1.010	32.454	8.948	8.948	0.000	0.000	0.000	0.000
50	A	52	MET	0	-0.005	0.000	29.033	-0.083	-0.083	0.000	0.000	0.000	0.000
51	A	53	TYR	0	0.002	0.013	26.807	-0.322	-0.322	0.000	0.000	0.000	0.000
52	A	54	ALA	0	0.070	0.030	29.929	-0.014	-0.014	0.000	0.000	0.000	0.000
53	A	55	THR	0	-0.088	-0.057	32.068	0.279	0.279	0.000	0.000	0.000	0.000
54	A	56	TRP	0	0.021	-0.006	23.452	-0.349	-0.349	0.000	0.000	0.000	0.000
55	A	57	THR	0	0.017	0.022	29.813	-0.149	-0.149	0.000	0.000	0.000	0.000
56	A	58	GLN	0	0.004	0.021	31.284	0.089	0.089	0.000	0.000	0.000	0.000
57	A	59	LYS	1	0.817	0.886	31.826	8.971	8.971	0.000	0.000	0.000	0.000
58	A	60	THR	0	-0.046	-0.044	27.669	-0.098	-0.098	0.000	0.000	0.000	0.000
59	A	61	SER	0	0.006	-0.012	30.547	0.124	0.124	0.000	0.000	0.000	0.000
60	A	62	GLU	-1	-0.796	-0.879	33.260	-8.429	-8.429	0.000	0.000	0.000	0.000
61	A	63	SER	0	-0.067	-0.025	31.266	0.079	0.079	0.000	0.000	0.000	0.000
62	A	64	MET	0	-0.089	-0.044	27.498	-0.051	-0.051	0.000	0.000	0.000	0.000
63	A	65	GLY	0	-0.018	0.003	33.188	0.125	0.125	0.000	0.000	0.000	0.000
64	A	66	PHE	0	-0.037	-0.044	33.409	0.188	0.188	0.000	0.000	0.000	0.000
65	A	67	ARG	1	0.888	0.943	37.655	7.276	7.276	0.000	0.000	0.000	0.000
66	A	68	TYR	0	0.036	-0.009	35.146	0.007	0.007	0.000	0.000	0.000	0.000
67	A	69	ASP	-1	-0.827	-0.879	39.270	-7.197	-7.197	0.000	0.000	0.000	0.000
68	A	70	LEU	0	-0.037	-0.028	37.363	-0.170	-0.170	0.000	0.000	0.000	0.000
69	A	71	ARG	1	0.883	0.944	40.814	7.109	7.109	0.000	0.000	0.000	0.000
70	A	72	VAL	0	-0.036	-0.026	41.036	-0.182	-0.182	0.000	0.000	0.000	0.000
71	A	73	ILE	0	-0.011	-0.007	43.418	0.153	0.153	0.000	0.000	0.000	0.000
72	A	74	GLU	-1	-0.954	-0.967	44.718	-6.674	-6.674	0.000	0.000	0.000	0.000
73	A	75	ASP	-1	-0.894	-0.951	46.077	-6.613	-6.613	0.000	0.000	0.000	0.000
74	A	76	LYS	1	0.848	0.895	41.457	7.743	7.743	0.000	0.000	0.000	0.000
75	A	77	ASP	-1	-0.903	-0.956	46.277	-6.688	-6.688	0.000	0.000	0.000	0.000
76	A	78	PHE	0	0.032	0.038	49.358	0.084	0.084	0.000	0.000	0.000	0.000
77	A	79	LEU	0	-0.065	-0.035	41.955	-0.037	-0.037	0.000	0.000	0.000	0.000
78	A	80	GLU	-1	-0.838	-0.909	46.673	-6.650	-6.650	0.000	0.000	0.000	0.000
79	A	81	GLU	-1	-0.917	-0.959	47.972	-6.086	-6.086	0.000	0.000	0.000	0.000
80	A	82	ALA	0	0.009	-0.003	46.873	0.046	0.046	0.000	0.000	0.000	0.000
81	A	83	ILE	0	-0.030	-0.012	43.314	-0.049	-0.049	0.000	0.000	0.000	0.000
82	A	84	ILE	0	0.015	0.005	46.753	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	85	GLN	0	-0.012	-0.012	49.468	-0.084	-0.084	0.000	0.000	0.000	0.000
84	A	86	ALA	0	0.014	0.009	45.968	0.027	0.027	0.000	0.000	0.000	0.000
85	A	87	ASN	0	-0.043	-0.029	46.250	-0.176	-0.176	0.000	0.000	0.000	0.000
86	A	88	GLY	0	-0.004	0.005	48.185	-0.014	-0.014	0.000	0.000	0.000	0.000
87	A	89	ASP	-1	-0.826	-0.878	49.000	-6.443	-6.443	0.000	0.000	0.000	0.000
88	A	90	ASP	-1	-0.894	-0.964	48.631	-6.454	-6.454	0.000	0.000	0.000	0.000
89	A	91	SER	0	-0.108	-0.068	48.265	-0.079	-0.079	0.000	0.000	0.000	0.000
90	A	92	VAL	0	-0.084	-0.027	43.650	-0.202	-0.202	0.000	0.000	0.000	0.000
91	A	93	ASN	0	-0.015	-0.015	41.956	-0.039	-0.039	0.000	0.000	0.000	0.000
92	A	94	GLY	0	-0.011	-0.008	39.487	-0.090	-0.090	0.000	0.000	0.000	0.000
93	A	95	ILE	0	0.019	0.016	40.019	0.041	0.041	0.000	0.000	0.000	0.000
94	A	96	MET	0	-0.001	0.039	32.643	-0.142	-0.142	0.000	0.000	0.000	0.000
95	A	97	VAL	0	0.019	0.010	36.944	0.165	0.165	0.000	0.000	0.000	0.000
96	A	98	TYR	0	-0.008	-0.021	32.493	-0.434	-0.434	0.000	0.000	0.000	0.000
97	A	99	PHE	0	-0.018	0.010	34.514	0.232	0.232	0.000	0.000	0.000	0.000
98	A	100	PRO	0	-0.034	-0.024	33.728	-0.289	-0.289	0.000	0.000	0.000	0.000
99	A	101	VAL	0	0.009	0.005	36.617	0.061	0.061	0.000	0.000	0.000	0.000
100	A	102	PHE	0	0.014	-0.020	40.159	0.050	0.050	0.000	0.000	0.000	0.000
101	A	103	GLY	0	-0.043	-0.013	38.191	0.017	0.017	0.000	0.000	0.000	0.000
102	A	104	ASN	0	0.007	-0.013	39.133	0.102	0.102	0.000	0.000	0.000	0.000
103	A	105	ALA	0	0.047	0.021	40.487	-0.128	-0.128	0.000	0.000	0.000	0.000
104	A	106	GLN	0	0.055	0.031	42.618	0.016	0.016	0.000	0.000	0.000	0.000
105	A	107	ASP	-1	-0.710	-0.847	38.734	-8.274	-8.274	0.000	0.000	0.000	0.000
106	A	108	GLN	0	-0.051	-0.046	37.302	-0.209	-0.209	0.000	0.000	0.000	0.000
107	A	109	TYR	0	-0.068	-0.052	40.628	-0.010	-0.010	0.000	0.000	0.000	0.000
108	A	110	LEU	0	0.069	0.026	42.015	0.040	0.040	0.000	0.000	0.000	0.000
109	A	111	GLN	0	-0.066	-0.024	36.355	0.108	0.108	0.000	0.000	0.000	0.000
110	A	112	GLN	0	-0.021	-0.013	40.112	0.037	0.037	0.000	0.000	0.000	0.000
111	A	113	VAL	0	-0.001	0.013	43.362	0.138	0.138	0.000	0.000	0.000	0.000
112	A	114	VAL	0	-0.037	-0.016	40.810	0.115	0.115	0.000	0.000	0.000	0.000
113	A	115	CYS	0	-0.002	0.016	43.820	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	116	LYS	1	0.944	0.962	42.577	7.187	7.187	0.000	0.000	0.000	0.000
115	A	117	GLU	-1	-0.889	-0.951	41.866	-7.282	-7.282	0.000	0.000	0.000	0.000
116	A	118	LYS	1	0.865	0.927	41.696	6.823	6.823	0.000	0.000	0.000	0.000
117	A	119	ASP	-1	-0.789	-0.880	37.655	-8.802	-8.802	0.000	0.000	0.000	0.000
118	A	120	VAL	0	-0.002	0.000	34.960	-0.163	-0.163	0.000	0.000	0.000	0.000
119	A	121	GLU	-1	-0.880	-0.976	31.987	-10.259	-10.259	0.000	0.000	0.000	0.000
120	A	122	GLY	0	-0.030	-0.001	33.075	-0.306	-0.306	0.000	0.000	0.000	0.000
121	A	123	LEU	0	-0.043	-0.032	34.500	-0.119	-0.119	0.000	0.000	0.000	0.000
122	A	124	ASN	0	0.053	0.010	36.751	0.070	0.070	0.000	0.000	0.000	0.000
123	A	125	HIS	0	0.003	-0.014	38.563	-0.288	-0.288	0.000	0.000	0.000	0.000
124	A	126	VAL	0	-0.019	-0.006	39.385	-0.134	-0.134	0.000	0.000	0.000	0.000
125	A	127	TYR	0	-0.026	-0.009	35.654	-0.058	-0.058	0.000	0.000	0.000	0.000
126	A	128	TYR	0	-0.020	-0.022	32.599	-0.266	-0.266	0.000	0.000	0.000	0.000
127	A	129	GLN	0	-0.016	0.000	36.087	-0.097	-0.097	0.000	0.000	0.000	0.000
128	A	130	ASN	0	0.000	0.002	37.527	0.008	0.008	0.000	0.000	0.000	0.000
129	A	131	LEU	0	-0.015	0.016	30.177	-0.086	-0.086	0.000	0.000	0.000	0.000
130	A	132	TYR	0	-0.015	-0.033	32.886	-0.239	-0.239	0.000	0.000	0.000	0.000
131	A	133	HIS	0	-0.059	-0.027	35.420	0.078	0.078	0.000	0.000	0.000	0.000
132	A	134	ASN	0	-0.090	-0.060	32.777	-0.124	-0.124	0.000	0.000	0.000	0.000
133	A	135	VAL	0	0.022	0.028	35.605	0.090	0.090	0.000	0.000	0.000	0.000
134	A	136	ARG	1	0.881	0.937	32.488	9.372	9.372	0.000	0.000	0.000	0.000
135	A	137	TYR	0	0.017	-0.004	37.080	-0.247	-0.247	0.000	0.000	0.000	0.000
136	A	138	LEU	0	0.040	0.019	40.054	0.053	0.053	0.000	0.000	0.000	0.000
137	A	139	ASP	-1	-0.763	-0.870	42.595	-7.098	-7.098	0.000	0.000	0.000	0.000
138	A	140	LYS	1	0.879	0.928	44.920	6.387	6.387	0.000	0.000	0.000	0.000
139	A	141	GLU	-1	-0.884	-0.930	46.905	-6.483	-6.483	0.000	0.000	0.000	0.000
140	A	142	ASN	0	-0.092	-0.041	41.849	-0.258	-0.258	0.000	0.000	0.000	0.000
141	A	143	ARG	1	0.954	0.959	42.153	6.742	6.742	0.000	0.000	0.000	0.000
142	A	144	LEU	0	-0.046	-0.018	41.412	-0.142	-0.142	0.000	0.000	0.000	0.000
143	A	145	LYS	1	0.873	0.944	34.623	8.781	8.781	0.000	0.000	0.000	0.000
144	A	146	SER	0	0.013	-0.012	36.939	0.050	0.050	0.000	0.000	0.000	0.000
145	A	147	ILE	0	-0.044	-0.011	33.871	-0.285	-0.285	0.000	0.000	0.000	0.000
146	A	148	LEU	0	0.023	0.004	29.420	0.094	0.094	0.000	0.000	0.000	0.000
147	A	149	PRO	0	0.052	0.023	31.034	-0.198	-0.198	0.000	0.000	0.000	0.000
148	A	150	CYS	0	-0.045	-0.011	28.698	-0.478	-0.478	0.000	0.000	0.000	0.000
149	A	151	THR	0	0.045	0.018	25.468	-0.390	-0.390	0.000	0.000	0.000	0.000
150	A	152	PRO	0	0.010	0.007	24.799	-0.657	-0.657	0.000	0.000	0.000	0.000
151	A	153	LEU	0	0.006	0.011	24.474	-0.574	-0.574	0.000	0.000	0.000	0.000
152	A	154	ALA	0	0.009	-0.011	22.930	-0.497	-0.497	0.000	0.000	0.000	0.000
153	A	155	ILE	0	-0.001	-0.004	19.551	-0.815	-0.815	0.000	0.000	0.000	0.000
154	A	156	VAL	0	0.046	0.030	19.415	-0.955	-0.955	0.000	0.000	0.000	0.000
155	A	157	LYS	1	0.833	0.888	20.060	12.463	12.463	0.000	0.000	0.000	0.000
156	A	158	ILE	0	-0.045	-0.015	15.507	-0.673	-0.673	0.000	0.000	0.000	0.000
157	A	159	LEU	0	-0.002	0.003	15.681	-1.572	-1.572	0.000	0.000	0.000	0.000
158	A	160	GLU	-1	-0.777	-0.867	16.098	-14.493	-14.493	0.000	0.000	0.000	0.000
159	A	161	PHE	0	-0.037	-0.019	12.811	-0.860	-0.860	0.000	0.000	0.000	0.000
160	A	162	LEU	0	-0.047	-0.033	10.504	-0.992	-0.992	0.000	0.000	0.000	0.000
161	A	163	LYS	1	0.793	0.895	11.956	17.642	17.642	0.000	0.000	0.000	0.000
162	A	164	ILE	0	0.030	0.034	12.224	-0.092	-0.092	0.000	0.000	0.000	0.000
163	A	165	TYR	0	-0.021	-0.015	14.684	0.610	0.610	0.000	0.000	0.000	0.000
164	A	166	ASN	0	0.015	0.010	16.770	-0.195	-0.195	0.000	0.000	0.000	0.000
165	A	167	ASN	0	-0.002	-0.020	19.294	0.723	0.723	0.000	0.000	0.000	0.000
166	A	168	LEU	0	-0.022	0.003	19.895	0.382	0.382	0.000	0.000	0.000	0.000
167	A	169	LEU	0	-0.021	-0.001	22.593	0.516	0.516	0.000	0.000	0.000	0.000
168	A	170	PRO	0	0.016	-0.002	25.322	-0.109	-0.109	0.000	0.000	0.000	0.000
169	A	171	GLU	-1	-0.880	-0.935	27.298	-11.306	-11.306	0.000	0.000	0.000	0.000
170	A	172	GLY	0	0.000	0.010	27.685	0.309	0.309	0.000	0.000	0.000	0.000
171	A	173	ASN	0	0.006	-0.002	27.006	0.159	0.159	0.000	0.000	0.000	0.000
172	A	174	ARG	1	0.838	0.912	22.290	12.371	12.371	0.000	0.000	0.000	0.000
173	A	175	LEU	0	-0.010	-0.008	18.959	-0.794	-0.794	0.000	0.000	0.000	0.000
174	A	176	TYR	0	-0.014	-0.009	22.062	-0.142	-0.142	0.000	0.000	0.000	0.000
175	A	177	GLY	0	0.002	0.014	21.649	0.139	0.139	0.000	0.000	0.000	0.000
176	A	178	LYS	1	0.762	0.880	14.837	18.944	18.944	0.000	0.000	0.000	0.000
177	A	179	LYS	1	0.863	0.918	18.431	15.384	15.384	0.000	0.000	0.000	0.000
178	A	180	CYS	0	-0.043	-0.020	18.274	-0.934	-0.934	0.000	0.000	0.000	0.000
179	A	181	ILE	0	0.021	0.034	18.859	0.861	0.861	0.000	0.000	0.000	0.000
180	A	182	VAL	0	-0.011	-0.008	20.502	-0.729	-0.729	0.000	0.000	0.000	0.000
181	A	183	ILE	0	0.014	0.006	21.108	0.688	0.688	0.000	0.000	0.000	0.000
182	A	184	ASN	0	-0.016	-0.036	24.126	0.409	0.409	0.000	0.000	0.000	0.000
183	A	185	ARG	1	0.829	0.925	27.305	9.875	9.875	0.000	0.000	0.000	0.000
184	A	186	SER	0	0.053	0.034	30.132	0.334	0.334	0.000	0.000	0.000	0.000
185	A	187	GLU	-1	-0.717	-0.829	31.916	-9.372	-9.372	0.000	0.000	0.000	0.000
186	A	188	ILE	0	0.020	0.023	31.644	-0.048	-0.048	0.000	0.000	0.000	0.000
187	A	189	VAL	0	0.001	-0.007	26.560	-0.089	-0.089	0.000	0.000	0.000	0.000
188	A	190	GLY	0	-0.015	0.000	27.544	-0.392	-0.392	0.000	0.000	0.000	0.000
189	A	191	ARG	1	0.838	0.883	28.079	8.888	8.888	0.000	0.000	0.000	0.000
190	A	192	PRO	0	0.013	0.008	30.000	-0.187	-0.187	0.000	0.000	0.000	0.000
191	A	193	LEU	0	0.037	0.024	22.419	-0.106	-0.106	0.000	0.000	0.000	0.000
192	A	194	ALA	0	0.010	0.006	25.685	-0.262	-0.262	0.000	0.000	0.000	0.000
193	A	195	ALA	0	-0.005	-0.001	26.740	-0.116	-0.116	0.000	0.000	0.000	0.000
194	A	196	LEU	0	-0.025	-0.014	26.397	0.066	0.066	0.000	0.000	0.000	0.000
195	A	197	LEU	0	-0.008	-0.017	20.918	-0.173	-0.173	0.000	0.000	0.000	0.000
196	A	198	ALA	0	0.029	0.028	24.928	-0.067	-0.067	0.000	0.000	0.000	0.000
197	A	199	ASN	0	-0.036	-0.014	27.222	0.227	0.227	0.000	0.000	0.000	0.000
198	A	200	ASP	-1	-0.802	-0.905	24.492	-12.611	-12.611	0.000	0.000	0.000	0.000
199	A	201	GLY	0	-0.057	-0.039	25.407	-0.231	-0.231	0.000	0.000	0.000	0.000
200	A	202	ALA	0	0.010	0.026	21.597	0.213	0.213	0.000	0.000	0.000	0.000
201	A	203	THR	0	-0.023	0.001	23.394	0.650	0.650	0.000	0.000	0.000	0.000
202	A	204	VAL	0	-0.034	-0.028	23.147	-0.694	-0.694	0.000	0.000	0.000	0.000
203	A	205	TYR	0	-0.022	-0.029	21.910	0.924	0.924	0.000	0.000	0.000	0.000
204	A	206	SER	0	-0.043	-0.023	24.545	-0.316	-0.316	0.000	0.000	0.000	0.000
205	A	207	VAL	0	0.035	0.002	24.080	0.278	0.278	0.000	0.000	0.000	0.000
206	A	208	ASP	-1	-0.847	-0.925	27.358	-9.792	-9.792	0.000	0.000	0.000	0.000
207	A	209	VAL	0	-0.020	-0.016	30.204	-0.105	-0.105	0.000	0.000	0.000	0.000
208	A	210	ASN	0	-0.038	-0.008	31.607	0.109	0.109	0.000	0.000	0.000	0.000
209	A	211	ASN	0	0.073	0.031	32.315	-0.201	-0.201	0.000	0.000	0.000	0.000
210	A	212	ILE	0	-0.011	-0.002	26.752	-0.366	-0.366	0.000	0.000	0.000	0.000
211	A	213	GLN	0	-0.047	-0.039	29.189	0.204	0.204	0.000	0.000	0.000	0.000
212	A	214	LYS	1	0.830	0.895	27.525	10.271	10.271	0.000	0.000	0.000	0.000
213	A	215	PHE	0	-0.053	-0.013	28.298	0.399	0.399	0.000	0.000	0.000	0.000
214	A	216	THR	0	0.052	0.018	27.977	-0.489	-0.489	0.000	0.000	0.000	0.000
215	A	217	ARG	1	0.908	0.937	28.732	10.992	10.992	0.000	0.000	0.000	0.000
216	A	218	GLY	0	0.018	0.002	31.598	0.136	0.136	0.000	0.000	0.000	0.000
217	A	219	GLU	-1	-0.918	-0.947	34.881	-9.049	-9.049	0.000	0.000	0.000	0.000
218	A	220	SER	0	-0.023	-0.025	37.771	0.346	0.346	0.000	0.000	0.000	0.000
219	A	221	LEU	0	0.028	0.013	40.468	-0.080	-0.080	0.000	0.000	0.000	0.000
220	A	222	LYS	1	0.899	0.951	43.190	6.694	6.694	0.000	0.000	0.000	0.000
221	A	223	LEU	0	0.016	-0.003	40.133	0.069	0.069	0.000	0.000	0.000	0.000
222	A	224	ASN	0	-0.001	0.023	35.995	-0.253	-0.253	0.000	0.000	0.000	0.000
223	A	225	LYS	1	0.875	0.938	35.885	8.866	8.866	0.000	0.000	0.000	0.000
224	A	226	HIS	0	0.040	0.038	31.566	0.204	0.204	0.000	0.000	0.000	0.000
225	A	227	HIS	0	0.025	0.019	33.352	0.356	0.356	0.000	0.000	0.000	0.000
226	A	228	VAL	0	-0.065	-0.037	32.837	-0.352	-0.352	0.000	0.000	0.000	0.000
227	A	229	GLU	-1	-0.833	-0.889	31.710	-9.880	-9.880	0.000	0.000	0.000	0.000
228	A	230	ASP	-1	-0.859	-0.928	32.886	-9.317	-9.317	0.000	0.000	0.000	0.000
229	A	231	LEU	0	-0.035	-0.033	28.460	-0.159	-0.159	0.000	0.000	0.000	0.000
230	A	232	GLY	0	0.004	0.006	32.333	0.142	0.142	0.000	0.000	0.000	0.000
231	A	233	GLU	-1	-0.806	-0.906	32.004	-9.026	-9.026	0.000	0.000	0.000	0.000
232	A	234	TYR	0	-0.104	-0.051	25.614	-0.333	-0.333	0.000	0.000	0.000	0.000
233	A	235	SER	0	-0.019	0.020	29.319	0.260	0.260	0.000	0.000	0.000	0.000
234	A	236	GLU	-1	-0.831	-0.933	24.247	-12.796	-12.796	0.000	0.000	0.000	0.000
235	A	237	ASP	-1	-0.821	-0.917	23.958	-11.475	-11.475	0.000	0.000	0.000	0.000
236	A	238	LEU	0	-0.036	-0.021	23.953	-0.483	-0.483	0.000	0.000	0.000	0.000
237	A	239	LEU	0	0.051	0.028	21.453	-0.465	-0.465	0.000	0.000	0.000	0.000
238	A	240	LYS	1	0.881	0.958	16.206	15.483	15.483	0.000	0.000	0.000	0.000
239	A	241	LYS	1	0.858	0.911	19.719	10.949	10.949	0.000	0.000	0.000	0.000
240	A	242	CYS	0	-0.038	-0.001	20.647	-0.263	-0.263	0.000	0.000	0.000	0.000
241	A	243	SER	0	0.042	0.004	17.016	-0.601	-0.601	0.000	0.000	0.000	0.000
242	A	244	LEU	0	-0.104	-0.047	15.033	-0.874	-0.874	0.000	0.000	0.000	0.000
243	A	245	ASP	-1	-0.784	-0.854	15.858	-15.717	-15.717	0.000	0.000	0.000	0.000
244	A	246	SER	0	-0.029	-0.009	17.579	-0.157	-0.157	0.000	0.000	0.000	0.000
245	A	247	ASP	-1	-0.786	-0.870	13.064	-21.154	-21.154	0.000	0.000	0.000	0.000
246	A	248	VAL	0	-0.010	-0.012	13.385	-1.839	-1.839	0.000	0.000	0.000	0.000
247	A	249	VAL	0	0.036	0.028	14.807	1.383	1.383	0.000	0.000	0.000	0.000
248	A	250	ILE	0	-0.018	-0.017	16.676	-0.809	-0.809	0.000	0.000	0.000	0.000
249	A	251	THR	0	-0.004	-0.017	18.477	1.011	1.011	0.000	0.000	0.000	0.000
250	A	252	GLY	0	0.062	0.019	21.167	-0.293	-0.293	0.000	0.000	0.000	0.000
251	A	253	VAL	0	-0.007	0.013	24.135	0.669	0.669	0.000	0.000	0.000	0.000
252	A	254	PRO	0	0.013	-0.015	26.012	-0.316	-0.316	0.000	0.000	0.000	0.000
253	A	255	SER	0	-0.043	-0.001	27.776	0.136	0.136	0.000	0.000	0.000	0.000
254	A	256	GLU	-1	-0.810	-0.884	26.483	-12.378	-12.378	0.000	0.000	0.000	0.000
255	A	257	ASN	0	-0.035	-0.011	25.762	-0.147	-0.147	0.000	0.000	0.000	0.000
256	A	258	TYR	0	-0.016	0.000	21.967	-0.121	-0.121	0.000	0.000	0.000	0.000
257	A	259	LYS	1	0.973	0.985	20.249	12.125	12.125	0.000	0.000	0.000	0.000
258	A	260	PHE	0	0.017	-0.007	16.205	0.491	0.491	0.000	0.000	0.000	0.000
259	A	261	PRO	0	0.028	0.014	17.002	-0.944	-0.944	0.000	0.000	0.000	0.000
260	A	262	THR	0	0.045	0.001	10.931	0.023	0.023	0.000	0.000	0.000	0.000
261	A	263	GLU	-1	-0.904	-0.956	12.704	-20.270	-20.270	0.000	0.000	0.000	0.000
262	A	264	TYR	0	-0.124	-0.067	14.481	0.077	0.077	0.000	0.000	0.000	0.000
263	A	265	ILE	0	0.057	0.038	11.547	0.070	0.070	0.000	0.000	0.000	0.000
264	A	266	LYS	1	0.866	0.922	10.396	23.087	23.087	0.000	0.000	0.000	0.000
265	A	267	GLU	-1	-0.797	-0.897	6.254	-28.493	-28.493	0.000	0.000	0.000	0.000
266	A	268	GLY	0	-0.042	-0.016	7.037	1.333	1.333	0.000	0.000	0.000	0.000
267	A	269	ALA	0	0.008	0.031	8.041	1.203	1.203	0.000	0.000	0.000	0.000
268	A	270	VAL	0	-0.033	-0.004	9.863	-2.685	-2.685	0.000	0.000	0.000	0.000
269	A	271	CYS	0	-0.021	0.011	11.454	2.343	2.343	0.000	0.000	0.000	0.000
270	A	272	ILE	0	-0.001	-0.026	13.349	-0.893	-0.893	0.000	0.000	0.000	0.000
271	A	273	ASN	0	0.052	0.024	16.102	1.202	1.202	0.000	0.000	0.000	0.000
272	A	274	PHE	0	-0.047	-0.039	19.100	-0.121	-0.121	0.000	0.000	0.000	0.000
273	A	275	ALA	0	0.012	0.035	22.325	0.650	0.650	0.000	0.000	0.000	0.000
274	A	276	CYS	0	-0.050	-0.029	23.406	-0.529	-0.529	0.000	0.000	0.000	0.000
275	A	277	THR	0	0.014	-0.045	23.935	0.071	0.071	0.000	0.000	0.000	0.000
276	A	278	LYS	1	0.818	0.915	17.194	16.700	16.700	0.000	0.000	0.000	0.000
277	A	279	ASN	0	0.049	0.029	20.313	-0.462	-0.462	0.000	0.000	0.000	0.000
278	A	280	PHE	0	0.018	0.009	15.351	-0.212	-0.212	0.000	0.000	0.000	0.000
279	A	281	SER	0	0.021	-0.006	14.857	0.598	0.598	0.000	0.000	0.000	0.000
280	A	282	ASP	-1	-0.838	-0.924	13.874	-19.392	-19.392	0.000	0.000	0.000	0.000
281	A	283	ASP	-1	-0.811	-0.868	10.634	-23.714	-23.714	0.000	0.000	0.000	0.000
282	A	284	VAL	0	-0.035	-0.037	9.233	-2.932	-2.932	0.000	0.000	0.000	0.000
283	A	285	LYS	1	0.830	0.902	6.819	37.411	37.411	0.000	0.000	0.000	0.000
284	A	286	GLU	-1	-0.864	-0.920	1.903	-77.199	-78.313	9.192	-4.628	-3.451	-0.062
285	A	287	LYS	1	0.937	0.950	5.453	28.896	28.896	0.000	0.000	0.000	0.000
286	A	288	ALA	0	0.009	0.027	6.603	-0.585	-0.585	0.000	0.000	0.000	0.000
287	A	289	SER	0	-0.061	-0.041	4.902	-7.530	-7.530	0.000	0.000	0.000	0.000
288	A	290	LEU	0	-0.084	-0.060	5.024	-7.958	-7.922	-0.001	-0.004	-0.031	0.000
289	A	291	TYR	0	0.049	0.021	7.692	2.736	2.736	0.000	0.000	0.000	0.000
290	A	292	VAL	0	-0.001	0.001	10.578	-0.243	-0.243	0.000	0.000	0.000	0.000
291	A	293	PRO	0	-0.015	-0.020	13.136	1.090	1.090	0.000	0.000	0.000	0.000
292	A	294	MET	0	0.005	0.012	15.962	1.247	1.247	0.000	0.000	0.000	0.000
293	A	295	THR	0	0.039	0.016	18.616	-0.444	-0.444	0.000	0.000	0.000	0.000
294	A	296	GLY	0	0.036	0.026	20.753	0.243	0.243	0.000	0.000	0.000	0.000
295	A	297	LYS	1	0.916	0.961	21.409	13.932	13.932	0.000	0.000	0.000	0.000
296	A	298	VAL	0	0.022	0.015	19.296	0.360	0.360	0.000	0.000	0.000	0.000
297	A	299	THR	0	0.027	0.001	22.604	0.245	0.245	0.000	0.000	0.000	0.000
298	A	300	ILE	0	0.015	0.017	25.553	0.369	0.369	0.000	0.000	0.000	0.000
299	A	301	ALA	0	0.015	0.002	24.808	0.395	0.395	0.000	0.000	0.000	0.000
300	A	302	MET	0	-0.063	-0.018	25.094	0.209	0.209	0.000	0.000	0.000	0.000
301	A	303	LEU	0	0.041	0.023	27.834	0.295	0.295	0.000	0.000	0.000	0.000
302	A	304	LEU	0	0.007	0.021	30.044	0.379	0.379	0.000	0.000	0.000	0.000
303	A	305	ARG	1	0.818	0.861	27.129	11.564	11.564	0.000	0.000	0.000	0.000
304	A	306	ASN	0	-0.038	-0.008	31.459	0.169	0.169	0.000	0.000	0.000	0.000
305	A	307	MET	0	0.004	0.031	33.171	0.222	0.222	0.000	0.000	0.000	0.000
306	A	308	LEU	0	-0.013	-0.002	33.010	0.265	0.265	0.000	0.000	0.000	0.000
307	A	309	ARG	1	0.816	0.892	34.133	8.853	8.853	0.000	0.000	0.000	0.000
308	A	310	LEU	0	0.020	0.017	36.566	0.197	0.197	0.000	0.000	0.000	0.000
309	A	311	VAL	0	0.042	0.033	39.264	0.237	0.237	0.000	0.000	0.000	0.000
310	A	312	ARG	1	0.901	0.953	35.390	8.833	8.833	0.000	0.000	0.000	0.000
311	A	313	ASN	0	-0.014	-0.010	39.382	0.117	0.117	0.000	0.000	0.000	0.000
312	A	314	VAL	0	0.066	0.052	42.517	0.174	0.174	0.000	0.000	0.000	0.000
313	A	315	GLU	-1	-0.832	-0.916	44.667	-6.799	-6.799	0.000	0.000	0.000	0.000
314	A	316	LEU	0	-0.104	-0.035	42.820	0.132	0.132	0.000	0.000	0.000	0.000
315	A	317	SER	0	-0.110	-0.093	46.047	0.103	0.103	0.000	0.000	0.000	0.000
316	A	318	LYS	1	0.863	0.931	48.279	6.277	6.277	0.000	0.000	0.000	0.000
317	A	319	GLU	-1	-0.877	-0.904	50.453	-6.038	-6.038	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:LYS)