FMO DATABASE

FMODB ID: 5J8GZ

Calculation Name: 3EXA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3EXA

Chain ID: A

ChEMBL ID:

UniProt ID: Q9KAC3

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	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	303
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4124988.858203
FMO2-HF: Nuclear repulsion	4003587.261994
FMO2-HF: Total energy	-121401.596209
FMO2-MP2: Total energy	-121755.098318

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.
-132.702	-127.39	20.254	-11.965	-13.602	-0.118

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 : 0.906 / q_NPA : 0.945

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	LYS	1	0.854	0.934	3.819	25.673	27.534	-0.002	-0.901	-0.958	0.004
4	A	5	LEU	0	0.037	0.023	6.047	2.028	2.028	0.000	0.000	0.000	0.000
5	A	6	VAL	0	0.004	0.012	8.302	-0.533	-0.533	0.000	0.000	0.000	0.000
6	A	7	ALA	0	0.011	0.005	11.622	0.538	0.538	0.000	0.000	0.000	0.000
7	A	8	ILE	0	-0.008	0.000	13.747	0.248	0.248	0.000	0.000	0.000	0.000
8	A	9	VAL	0	0.023	0.014	17.328	0.615	0.615	0.000	0.000	0.000	0.000
9	A	10	GLY	0	0.037	0.012	19.842	0.258	0.258	0.000	0.000	0.000	0.000
10	A	11	PRO	0	-0.055	-0.007	23.445	-0.030	-0.030	0.000	0.000	0.000	0.000
11	A	12	THR	0	0.058	0.004	26.553	-0.332	-0.332	0.000	0.000	0.000	0.000
12	A	13	ALA	0	0.070	0.037	29.092	0.025	0.025	0.000	0.000	0.000	0.000
13	A	14	VAL	0	-0.025	-0.008	25.954	0.190	0.190	0.000	0.000	0.000	0.000
14	A	15	GLY	0	0.040	0.024	27.819	-0.135	-0.135	0.000	0.000	0.000	0.000
15	A	16	LYS	1	0.833	0.920	21.429	12.111	12.111	0.000	0.000	0.000	0.000
16	A	17	THR	0	0.077	0.054	23.281	-0.541	-0.541	0.000	0.000	0.000	0.000
17	A	18	LYS	1	1.000	1.006	24.505	9.664	9.664	0.000	0.000	0.000	0.000
18	A	19	THR	0	-0.008	-0.027	22.728	-0.269	-0.269	0.000	0.000	0.000	0.000
19	A	20	SER	0	-0.018	-0.006	19.914	-0.340	-0.340	0.000	0.000	0.000	0.000
20	A	21	VAL	0	0.069	0.038	20.506	-0.520	-0.520	0.000	0.000	0.000	0.000
21	A	22	MET	0	-0.024	-0.005	22.766	0.017	0.017	0.000	0.000	0.000	0.000
22	A	23	LEU	0	-0.043	-0.031	18.529	-0.134	-0.134	0.000	0.000	0.000	0.000
23	A	24	ALA	0	0.017	0.013	18.077	-0.391	-0.391	0.000	0.000	0.000	0.000
24	A	25	LYS	1	0.808	0.910	19.131	10.359	10.359	0.000	0.000	0.000	0.000
25	A	26	ARG	1	0.846	0.932	20.351	12.346	12.346	0.000	0.000	0.000	0.000
26	A	27	LEU	0	-0.039	-0.030	14.113	-0.252	-0.252	0.000	0.000	0.000	0.000
27	A	28	ASN	0	-0.005	0.011	15.861	-0.280	-0.280	0.000	0.000	0.000	0.000
28	A	29	GLY	0	0.053	0.026	15.601	-0.921	-0.921	0.000	0.000	0.000	0.000
29	A	30	GLU	-1	-0.779	-0.856	15.800	-13.770	-13.770	0.000	0.000	0.000	0.000
30	A	31	VAL	0	-0.020	-0.006	16.040	-1.001	-1.001	0.000	0.000	0.000	0.000
31	A	32	ILE	0	0.013	0.006	14.057	0.461	0.461	0.000	0.000	0.000	0.000
32	A	33	SER	0	0.025	0.012	17.924	-0.262	-0.262	0.000	0.000	0.000	0.000
33	A	34	GLY	0	0.026	-0.004	19.036	-0.187	-0.187	0.000	0.000	0.000	0.000
34	A	35	ASP	-1	-0.913	-0.962	19.569	-10.968	-10.968	0.000	0.000	0.000	0.000
35	A	36	SER	0	-0.006	-0.003	23.385	0.266	0.266	0.000	0.000	0.000	0.000
36	A	37	MET	0	-0.035	-0.015	24.851	0.469	0.469	0.000	0.000	0.000	0.000
37	A	38	GLN	0	-0.011	-0.033	25.507	0.480	0.480	0.000	0.000	0.000	0.000
38	A	39	VAL	0	-0.001	0.006	24.915	0.103	0.103	0.000	0.000	0.000	0.000
39	A	40	TYR	0	-0.058	-0.035	27.458	0.107	0.107	0.000	0.000	0.000	0.000
40	A	41	ARG	1	0.906	0.968	30.299	9.459	9.459	0.000	0.000	0.000	0.000
41	A	42	GLY	0	-0.027	-0.012	33.320	0.178	0.178	0.000	0.000	0.000	0.000
42	A	43	MET	0	-0.071	-0.027	33.651	0.193	0.193	0.000	0.000	0.000	0.000
43	A	44	ASP	-1	-0.828	-0.887	33.207	-8.866	-8.866	0.000	0.000	0.000	0.000
44	A	45	ILE	0	-0.005	0.009	34.235	-0.151	-0.151	0.000	0.000	0.000	0.000
45	A	46	GLY	0	0.000	-0.025	35.688	-0.104	-0.104	0.000	0.000	0.000	0.000
46	A	47	THR	0	-0.079	-0.067	30.587	-0.111	-0.111	0.000	0.000	0.000	0.000
47	A	48	ALA	0	-0.087	-0.051	30.719	-0.330	-0.330	0.000	0.000	0.000	0.000
48	A	49	LYS	1	0.757	0.872	29.284	9.054	9.054	0.000	0.000	0.000	0.000
49	A	50	ILE	0	-0.048	-0.012	25.387	0.139	0.139	0.000	0.000	0.000	0.000
50	A	51	THR	0	0.041	-0.015	29.074	0.003	0.003	0.000	0.000	0.000	0.000
51	A	52	ALA	0	0.020	-0.021	29.998	-0.259	-0.259	0.000	0.000	0.000	0.000
52	A	53	GLU	-1	-0.952	-0.962	30.660	-8.356	-8.356	0.000	0.000	0.000	0.000
53	A	54	GLU	-1	-0.844	-0.905	28.875	-9.713	-9.713	0.000	0.000	0.000	0.000
54	A	55	MET	0	-0.065	-0.026	26.031	-0.376	-0.376	0.000	0.000	0.000	0.000
55	A	56	ASP	-1	-0.810	-0.897	26.076	-10.434	-10.434	0.000	0.000	0.000	0.000
56	A	57	GLY	0	-0.002	-0.007	27.453	-0.127	-0.127	0.000	0.000	0.000	0.000
57	A	58	VAL	0	-0.058	-0.021	21.000	-0.273	-0.273	0.000	0.000	0.000	0.000
58	A	59	PRO	0	0.000	0.018	20.263	0.278	0.278	0.000	0.000	0.000	0.000
59	A	60	HIS	0	-0.019	-0.035	20.878	-0.745	-0.745	0.000	0.000	0.000	0.000
60	A	61	HIS	0	-0.001	-0.009	18.425	0.687	0.687	0.000	0.000	0.000	0.000
61	A	62	LEU	0	-0.004	-0.028	19.087	-0.113	-0.113	0.000	0.000	0.000	0.000
62	A	63	ILE	0	0.021	0.020	22.717	0.162	0.162	0.000	0.000	0.000	0.000
63	A	64	ASP	-1	-0.821	-0.894	25.983	-9.453	-9.453	0.000	0.000	0.000	0.000
64	A	65	ILE	0	-0.028	-0.013	23.768	0.230	0.230	0.000	0.000	0.000	0.000
65	A	66	LYS	1	0.821	0.905	27.580	10.310	10.310	0.000	0.000	0.000	0.000
66	A	67	ASP	-1	-0.762	-0.837	30.313	-7.933	-7.933	0.000	0.000	0.000	0.000
67	A	68	PRO	0	0.025	0.000	33.672	-0.151	-0.151	0.000	0.000	0.000	0.000
68	A	69	SER	0	-0.068	-0.020	35.309	0.077	0.077	0.000	0.000	0.000	0.000
69	A	70	GLU	-1	-0.821	-0.894	31.360	-9.534	-9.534	0.000	0.000	0.000	0.000
70	A	71	SER	0	0.028	0.024	30.315	0.058	0.058	0.000	0.000	0.000	0.000
71	A	72	PHE	0	0.009	-0.010	22.137	-0.160	-0.160	0.000	0.000	0.000	0.000
72	A	73	SER	0	0.018	0.003	24.949	-0.236	-0.236	0.000	0.000	0.000	0.000
73	A	74	VAL	0	-0.006	-0.023	19.664	-0.250	-0.250	0.000	0.000	0.000	0.000
74	A	75	ALA	0	0.066	0.031	20.062	-0.730	-0.730	0.000	0.000	0.000	0.000
75	A	76	ASP	-1	-0.821	-0.878	20.526	-11.884	-11.884	0.000	0.000	0.000	0.000
76	A	77	PHE	0	-0.032	-0.021	16.798	-0.286	-0.286	0.000	0.000	0.000	0.000
77	A	78	GLN	0	0.004	-0.018	15.053	-0.767	-0.767	0.000	0.000	0.000	0.000
78	A	79	ASP	-1	-0.865	-0.923	16.011	-16.201	-16.201	0.000	0.000	0.000	0.000
79	A	80	LEU	0	-0.038	-0.014	17.963	0.127	0.127	0.000	0.000	0.000	0.000
80	A	81	ALA	0	-0.017	-0.018	15.253	-0.209	-0.209	0.000	0.000	0.000	0.000
81	A	82	THR	0	-0.048	-0.035	10.974	-1.160	-1.160	0.000	0.000	0.000	0.000
82	A	83	PRO	0	0.021	0.011	11.777	-1.184	-1.184	0.000	0.000	0.000	0.000
83	A	84	LEU	0	0.056	0.032	13.144	-0.449	-0.449	0.000	0.000	0.000	0.000
84	A	85	ILE	0	-0.076	-0.036	8.664	-0.178	-0.178	0.000	0.000	0.000	0.000
85	A	86	THR	0	0.003	-0.015	8.336	-0.251	-0.251	0.000	0.000	0.000	0.000
86	A	87	GLU	-1	-0.854	-0.932	10.130	-14.893	-14.893	0.000	0.000	0.000	0.000
87	A	88	ILE	0	-0.089	-0.034	12.669	0.706	0.706	0.000	0.000	0.000	0.000
88	A	89	HIS	0	-0.034	-0.019	7.641	0.219	0.219	0.000	0.000	0.000	0.000
89	A	90	GLU	-1	-0.947	-0.959	10.727	-18.070	-18.070	0.000	0.000	0.000	0.000
90	A	91	ARG	1	0.715	0.841	12.952	15.961	15.961	0.000	0.000	0.000	0.000
91	A	92	GLY	0	-0.028	-0.004	12.839	0.734	0.734	0.000	0.000	0.000	0.000
92	A	93	ARG	1	0.780	0.878	13.193	14.718	14.718	0.000	0.000	0.000	0.000
93	A	94	LEU	0	0.010	0.003	10.079	-1.573	-1.573	0.000	0.000	0.000	0.000
94	A	95	PRO	0	0.017	0.022	9.653	1.449	1.449	0.000	0.000	0.000	0.000
95	A	96	PHE	0	-0.005	-0.016	11.825	-1.009	-1.009	0.000	0.000	0.000	0.000
96	A	97	LEU	0	0.022	0.029	13.460	0.867	0.867	0.000	0.000	0.000	0.000
97	A	98	VAL	0	0.014	-0.008	15.075	-0.049	-0.049	0.000	0.000	0.000	0.000
98	A	99	GLY	0	-0.022	-0.013	18.637	0.531	0.531	0.000	0.000	0.000	0.000
99	A	100	GLY	0	0.044	0.033	20.021	-0.530	-0.530	0.000	0.000	0.000	0.000
100	A	101	THR	0	-0.043	-0.026	22.012	0.010	0.010	0.000	0.000	0.000	0.000
101	A	102	GLY	0	0.012	-0.019	19.784	-0.526	-0.526	0.000	0.000	0.000	0.000
102	A	103	LEU	0	-0.033	-0.012	18.882	-0.734	-0.734	0.000	0.000	0.000	0.000
103	A	104	TYR	0	0.013	-0.004	19.110	-0.478	-0.478	0.000	0.000	0.000	0.000
104	A	105	VAL	0	0.023	0.004	15.771	-0.712	-0.712	0.000	0.000	0.000	0.000
105	A	106	ASN	0	-0.001	-0.003	14.548	-1.829	-1.829	0.000	0.000	0.000	0.000
106	A	107	ALA	0	0.035	0.031	13.762	-1.231	-1.231	0.000	0.000	0.000	0.000
107	A	108	VAL	0	0.085	0.057	11.679	-1.095	-1.095	0.000	0.000	0.000	0.000
108	A	109	ILE	0	-0.032	-0.012	9.887	-1.786	-1.786	0.000	0.000	0.000	0.000
109	A	110	HIS	0	-0.019	-0.031	8.813	-1.453	-1.453	0.000	0.000	0.000	0.000
110	A	111	GLN	0	-0.016	-0.007	9.570	-0.355	-0.355	0.000	0.000	0.000	0.000
111	A	112	PHE	0	-0.016	0.000	11.863	0.344	0.344	0.000	0.000	0.000	0.000
112	A	113	ASN	0	0.041	0.016	15.114	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	114	LEU	0	-0.056	-0.031	17.133	0.391	0.391	0.000	0.000	0.000	0.000
114	A	115	GLY	0	0.022	0.034	20.367	0.525	0.525	0.000	0.000	0.000	0.000
115	A	116	ASP	-1	-0.925	-0.960	22.344	-11.462	-11.462	0.000	0.000	0.000	0.000
116	A	117	ILE	0	-0.031	-0.015	25.386	-0.190	-0.190	0.000	0.000	0.000	0.000
117	A	118	ARG	1	0.787	0.848	27.799	10.229	10.229	0.000	0.000	0.000	0.000
118	A	119	ALA	0	-0.024	-0.006	30.176	-0.178	-0.178	0.000	0.000	0.000	0.000
119	A	120	ASP	-1	-0.810	-0.910	30.649	-9.611	-9.611	0.000	0.000	0.000	0.000
120	A	121	GLU	-1	-0.805	-0.870	32.330	-9.315	-9.315	0.000	0.000	0.000	0.000
121	A	122	ASP	-1	-0.857	-0.939	33.403	-8.656	-8.656	0.000	0.000	0.000	0.000
122	A	123	TYR	0	-0.050	-0.040	33.799	0.302	0.302	0.000	0.000	0.000	0.000
123	A	124	ARG	1	0.831	0.898	35.656	8.083	8.083	0.000	0.000	0.000	0.000
124	A	125	HIS	0	0.012	0.012	38.251	0.359	0.359	0.000	0.000	0.000	0.000
125	A	126	GLU	-1	-0.792	-0.885	37.904	-7.737	-7.737	0.000	0.000	0.000	0.000
126	A	127	LEU	0	-0.039	-0.024	39.060	0.282	0.282	0.000	0.000	0.000	0.000
127	A	128	GLU	-1	-0.838	-0.910	41.711	-7.068	-7.068	0.000	0.000	0.000	0.000
128	A	129	ALA	0	0.036	0.020	42.989	0.209	0.209	0.000	0.000	0.000	0.000
129	A	130	PHE	0	-0.027	-0.006	43.121	0.191	0.191	0.000	0.000	0.000	0.000
130	A	131	VAL	0	-0.057	-0.047	45.132	0.156	0.156	0.000	0.000	0.000	0.000
131	A	132	ASN	0	-0.059	-0.013	47.669	0.133	0.133	0.000	0.000	0.000	0.000
132	A	133	SER	0	-0.027	-0.016	47.155	0.121	0.121	0.000	0.000	0.000	0.000
133	A	134	TYR	0	-0.044	-0.020	45.680	0.143	0.143	0.000	0.000	0.000	0.000
134	A	135	GLY	0	0.017	0.013	50.658	0.017	0.017	0.000	0.000	0.000	0.000
135	A	136	VAL	0	0.022	0.000	51.125	-0.099	-0.099	0.000	0.000	0.000	0.000
136	A	137	GLN	0	-0.061	-0.047	50.311	0.002	0.002	0.000	0.000	0.000	0.000
137	A	138	ALA	0	0.060	0.042	48.889	-0.087	-0.087	0.000	0.000	0.000	0.000
138	A	139	LEU	0	-0.012	-0.002	43.300	-0.149	-0.149	0.000	0.000	0.000	0.000
139	A	140	HIS	0	-0.027	-0.023	45.411	-0.159	-0.159	0.000	0.000	0.000	0.000
140	A	141	ASP	-1	-0.813	-0.900	46.821	-6.404	-6.404	0.000	0.000	0.000	0.000
141	A	142	LYS	1	0.740	0.874	39.933	7.650	7.650	0.000	0.000	0.000	0.000
142	A	143	LEU	0	-0.017	0.002	41.291	-0.169	-0.169	0.000	0.000	0.000	0.000
143	A	144	SER	0	0.026	-0.010	42.872	-0.122	-0.122	0.000	0.000	0.000	0.000
144	A	145	LYS	1	0.894	0.951	41.383	7.521	7.521	0.000	0.000	0.000	0.000
145	A	146	ILE	0	-0.049	-0.021	36.017	-0.126	-0.126	0.000	0.000	0.000	0.000
146	A	147	ASP	-1	-0.778	-0.903	39.529	-7.563	-7.563	0.000	0.000	0.000	0.000
147	A	148	PRO	0	0.028	0.025	41.977	0.128	0.128	0.000	0.000	0.000	0.000
148	A	149	LYS	1	0.871	0.943	43.008	7.340	7.340	0.000	0.000	0.000	0.000
149	A	150	ALA	0	0.014	-0.004	42.859	0.146	0.146	0.000	0.000	0.000	0.000
150	A	151	ALA	0	0.007	0.007	44.957	0.110	0.110	0.000	0.000	0.000	0.000
151	A	152	ALA	0	-0.004	-0.005	47.321	0.141	0.141	0.000	0.000	0.000	0.000
152	A	153	ALA	0	-0.030	0.010	47.447	0.132	0.132	0.000	0.000	0.000	0.000
153	A	154	ILE	0	-0.058	-0.041	45.398	0.023	0.023	0.000	0.000	0.000	0.000
154	A	155	HIS	0	0.053	0.033	50.039	-0.040	-0.040	0.000	0.000	0.000	0.000
155	A	156	PRO	0	0.071	0.029	51.097	-0.075	-0.075	0.000	0.000	0.000	0.000
156	A	157	ASN	0	0.013	0.002	51.724	-0.057	-0.057	0.000	0.000	0.000	0.000
157	A	158	ASN	0	-0.045	-0.016	49.919	-0.088	-0.088	0.000	0.000	0.000	0.000
158	A	159	TYR	0	0.105	0.029	47.545	-0.159	-0.159	0.000	0.000	0.000	0.000
159	A	160	ARG	1	0.821	0.911	43.277	6.887	6.887	0.000	0.000	0.000	0.000
160	A	161	ARG	1	0.885	0.932	45.098	6.420	6.420	0.000	0.000	0.000	0.000
161	A	162	VAL	0	0.012	0.009	44.481	-0.138	-0.138	0.000	0.000	0.000	0.000
162	A	163	ILE	0	0.000	0.006	41.182	-0.153	-0.153	0.000	0.000	0.000	0.000
163	A	164	ARG	1	0.956	0.994	39.602	7.588	7.588	0.000	0.000	0.000	0.000
164	A	165	ALA	0	-0.012	-0.009	39.639	-0.198	-0.198	0.000	0.000	0.000	0.000
165	A	166	LEU	0	0.031	0.010	38.796	-0.207	-0.207	0.000	0.000	0.000	0.000
166	A	167	GLU	-1	-0.824	-0.893	36.235	-8.308	-8.308	0.000	0.000	0.000	0.000
167	A	168	ILE	0	-0.025	-0.020	34.745	-0.252	-0.252	0.000	0.000	0.000	0.000
168	A	169	ILE	0	-0.003	-0.012	34.146	-0.228	-0.228	0.000	0.000	0.000	0.000
169	A	170	LYN	0	0.003	0.021	30.918	-0.238	-0.238	0.000	0.000	0.000	0.000
170	A	171	LEU	0	-0.019	-0.015	30.034	-0.321	-0.321	0.000	0.000	0.000	0.000
171	A	172	THR	0	-0.083	-0.024	29.308	-0.311	-0.311	0.000	0.000	0.000	0.000
172	A	173	GLY	0	-0.037	-0.004	27.007	-0.201	-0.201	0.000	0.000	0.000	0.000
173	A	188	SER	0	-0.014	-0.014	6.179	1.003	1.003	0.000	0.000	0.000	0.000
174	A	189	PRO	0	-0.018	-0.005	4.020	-5.770	-5.393	0.000	-0.063	-0.315	0.000
175	A	190	TYR	0	0.025	0.025	2.652	-14.759	-11.338	1.065	-1.894	-2.591	-0.023
176	A	191	ASN	0	-0.058	-0.037	2.449	-2.917	-1.281	1.503	-0.866	-2.272	-0.003
177	A	192	LEU	0	0.002	-0.005	3.864	5.083	5.205	0.016	-0.011	-0.128	0.000
178	A	193	VAL	0	-0.050	-0.028	7.109	-0.314	-0.314	0.000	0.000	0.000	0.000
179	A	194	MET	0	0.001	0.017	10.516	1.069	1.069	0.000	0.000	0.000	0.000
180	A	195	ILE	0	0.005	-0.002	13.335	0.201	0.201	0.000	0.000	0.000	0.000
181	A	196	GLY	0	0.031	0.013	16.970	0.092	0.092	0.000	0.000	0.000	0.000
182	A	197	LEU	0	-0.017	-0.001	20.413	0.246	0.246	0.000	0.000	0.000	0.000
183	A	198	THR	0	-0.045	-0.057	23.817	0.042	0.042	0.000	0.000	0.000	0.000
184	A	199	MET	0	-0.039	-0.007	27.043	0.088	0.088	0.000	0.000	0.000	0.000
185	A	200	GLU	-1	-0.879	-0.934	30.784	-8.523	-8.523	0.000	0.000	0.000	0.000
186	A	201	ARG	1	0.862	0.939	31.406	9.201	9.201	0.000	0.000	0.000	0.000
187	A	202	ASP	-1	-0.853	-0.932	35.337	-7.899	-7.899	0.000	0.000	0.000	0.000
188	A	203	VAL	0	0.090	0.045	35.465	0.045	0.045	0.000	0.000	0.000	0.000
189	A	204	LEU	0	-0.024	-0.014	30.764	-0.044	-0.044	0.000	0.000	0.000	0.000
190	A	205	TYR	0	-0.045	-0.049	34.353	-0.121	-0.121	0.000	0.000	0.000	0.000
191	A	206	ASP	-1	-0.782	-0.877	36.967	-7.323	-7.323	0.000	0.000	0.000	0.000
192	A	207	ARG	1	0.821	0.903	31.961	9.114	9.114	0.000	0.000	0.000	0.000
193	A	208	ILE	0	-0.070	-0.043	32.212	-0.067	-0.067	0.000	0.000	0.000	0.000
194	A	209	ASN	0	-0.005	-0.018	35.958	0.011	0.011	0.000	0.000	0.000	0.000
195	A	210	ARG	1	0.860	0.893	39.142	7.282	7.282	0.000	0.000	0.000	0.000
196	A	211	ARG	1	0.906	0.970	32.246	8.898	8.898	0.000	0.000	0.000	0.000
197	A	212	VAL	0	0.005	-0.011	37.322	0.008	0.008	0.000	0.000	0.000	0.000
198	A	213	ASP	-1	-0.807	-0.885	39.522	-6.908	-6.908	0.000	0.000	0.000	0.000
199	A	214	GLN	0	-0.069	-0.041	37.192	0.153	0.153	0.000	0.000	0.000	0.000
200	A	215	MET	0	0.002	0.022	34.982	0.082	0.082	0.000	0.000	0.000	0.000
201	A	216	VAL	0	-0.033	-0.019	40.116	0.088	0.088	0.000	0.000	0.000	0.000
202	A	217	GLU	-1	-0.838	-0.878	43.687	-6.755	-6.755	0.000	0.000	0.000	0.000
203	A	218	GLU	-1	-0.861	-0.927	38.473	-7.815	-7.815	0.000	0.000	0.000	0.000
204	A	219	GLY	0	0.018	0.018	42.471	0.031	0.031	0.000	0.000	0.000	0.000
205	A	220	LEU	0	-0.041	-0.017	38.794	0.033	0.033	0.000	0.000	0.000	0.000
206	A	221	ILE	0	0.038	0.006	41.837	-0.031	-0.031	0.000	0.000	0.000	0.000
207	A	222	ASP	-1	-0.817	-0.906	45.092	-6.292	-6.292	0.000	0.000	0.000	0.000
208	A	223	GLU	-1	-0.764	-0.831	37.680	-8.054	-8.054	0.000	0.000	0.000	0.000
209	A	224	ALA	0	0.027	0.001	41.735	-0.046	-0.046	0.000	0.000	0.000	0.000
210	A	225	LYS	1	0.860	0.912	42.589	6.252	6.252	0.000	0.000	0.000	0.000
211	A	226	LYS	1	0.923	0.975	42.980	6.928	6.928	0.000	0.000	0.000	0.000
212	A	227	LEU	0	-0.032	-0.012	38.264	-0.011	-0.011	0.000	0.000	0.000	0.000
213	A	228	TYR	0	-0.030	-0.042	42.154	0.014	0.014	0.000	0.000	0.000	0.000
214	A	229	ASP	-1	-0.957	-0.971	45.103	-6.128	-6.128	0.000	0.000	0.000	0.000
215	A	230	ARG	1	0.782	0.869	38.621	7.663	7.663	0.000	0.000	0.000	0.000
216	A	231	GLY	0	0.010	0.006	44.729	-0.061	-0.061	0.000	0.000	0.000	0.000
217	A	232	ILE	0	-0.068	-0.022	38.552	-0.084	-0.084	0.000	0.000	0.000	0.000
218	A	233	ARG	1	0.873	0.899	41.916	6.925	6.925	0.000	0.000	0.000	0.000
219	A	234	ASP	-1	-0.896	-0.931	39.927	-7.320	-7.320	0.000	0.000	0.000	0.000
220	A	235	CYS	0	0.012	0.018	36.240	-0.132	-0.132	0.000	0.000	0.000	0.000
221	A	236	GLN	0	0.011	-0.013	27.700	0.113	0.113	0.000	0.000	0.000	0.000
222	A	237	SER	0	-0.020	-0.033	33.283	-0.068	-0.068	0.000	0.000	0.000	0.000
223	A	238	VAL	0	0.005	0.007	34.184	-0.006	-0.006	0.000	0.000	0.000	0.000
224	A	239	GLN	0	-0.030	-0.022	35.039	-0.091	-0.091	0.000	0.000	0.000	0.000
225	A	240	ALA	0	0.038	0.033	32.994	-0.128	-0.128	0.000	0.000	0.000	0.000
226	A	241	ILE	0	-0.102	-0.063	32.008	0.279	0.279	0.000	0.000	0.000	0.000
227	A	242	GLY	0	-0.008	-0.027	34.831	-0.111	-0.111	0.000	0.000	0.000	0.000
228	A	243	TYR	0	-0.050	-0.033	34.377	0.052	0.052	0.000	0.000	0.000	0.000
229	A	244	LYS	1	0.954	0.993	36.115	8.521	8.521	0.000	0.000	0.000	0.000
230	A	245	GLU	-1	-0.778	-0.893	38.588	-7.848	-7.848	0.000	0.000	0.000	0.000
231	A	246	MET	0	-0.019	-0.010	41.611	0.220	0.220	0.000	0.000	0.000	0.000
232	A	247	TYR	0	0.010	-0.021	41.399	0.124	0.124	0.000	0.000	0.000	0.000
233	A	248	ASP	-1	-0.870	-0.913	44.305	-6.780	-6.780	0.000	0.000	0.000	0.000
234	A	249	TYR	0	-0.053	-0.031	46.405	0.143	0.143	0.000	0.000	0.000	0.000
235	A	250	LEU	0	-0.058	-0.033	45.768	0.135	0.135	0.000	0.000	0.000	0.000
236	A	251	ASP	-1	-0.813	-0.868	47.574	-6.449	-6.449	0.000	0.000	0.000	0.000
237	A	252	GLY	0	-0.037	-0.005	50.054	0.120	0.120	0.000	0.000	0.000	0.000
238	A	253	ASN	0	-0.103	-0.060	47.613	0.205	0.205	0.000	0.000	0.000	0.000
239	A	254	VAL	0	-0.063	-0.022	47.393	0.005	0.005	0.000	0.000	0.000	0.000
240	A	255	THR	0	0.003	-0.044	50.805	0.019	0.019	0.000	0.000	0.000	0.000
241	A	256	LEU	0	0.023	0.015	47.579	-0.147	-0.147	0.000	0.000	0.000	0.000
242	A	257	GLU	-1	-0.866	-0.950	48.042	-6.074	-6.074	0.000	0.000	0.000	0.000
243	A	258	GLU	-1	-0.827	-0.873	48.095	-6.201	-6.201	0.000	0.000	0.000	0.000
244	A	259	ALA	0	0.018	0.036	45.291	-0.194	-0.194	0.000	0.000	0.000	0.000
245	A	260	ILE	0	0.029	0.012	43.775	-0.243	-0.243	0.000	0.000	0.000	0.000
246	A	261	ASP	-1	-0.799	-0.890	43.151	-7.133	-7.133	0.000	0.000	0.000	0.000
247	A	262	THR	0	-0.042	-0.044	41.922	-0.203	-0.203	0.000	0.000	0.000	0.000
248	A	263	LEU	0	0.049	0.043	37.332	-0.233	-0.233	0.000	0.000	0.000	0.000
249	A	264	LYS	1	0.803	0.899	38.387	6.794	6.794	0.000	0.000	0.000	0.000
250	A	265	ARG	1	0.803	0.878	38.424	6.753	6.753	0.000	0.000	0.000	0.000
251	A	266	ASN	0	-0.061	-0.042	36.917	-0.190	-0.190	0.000	0.000	0.000	0.000
252	A	267	SER	0	0.027	0.014	34.334	-0.357	-0.357	0.000	0.000	0.000	0.000
253	A	268	ARG	1	0.863	0.930	33.639	7.224	7.224	0.000	0.000	0.000	0.000
254	A	269	ARG	1	0.823	0.888	34.092	7.762	7.762	0.000	0.000	0.000	0.000
255	A	270	TYR	0	0.023	0.015	27.859	-0.291	-0.291	0.000	0.000	0.000	0.000
256	A	271	ALA	0	0.036	0.018	29.510	-0.414	-0.414	0.000	0.000	0.000	0.000
257	A	272	LYS	1	0.961	0.981	29.041	8.552	8.552	0.000	0.000	0.000	0.000
258	A	273	ARG	1	0.955	0.987	28.637	9.209	9.209	0.000	0.000	0.000	0.000
259	A	274	GLN	0	0.059	0.030	24.382	-0.784	-0.784	0.000	0.000	0.000	0.000
260	A	275	LEU	0	-0.016	-0.008	24.301	-0.453	-0.453	0.000	0.000	0.000	0.000
261	A	276	THR	0	-0.039	-0.033	24.911	-0.243	-0.243	0.000	0.000	0.000	0.000
262	A	277	TRP	0	0.000	0.006	19.410	-0.120	-0.120	0.000	0.000	0.000	0.000
263	A	278	PHE	0	0.048	0.004	19.254	-0.528	-0.528	0.000	0.000	0.000	0.000
264	A	279	ARG	1	0.879	0.946	20.046	11.763	11.763	0.000	0.000	0.000	0.000
265	A	280	ASN	0	-0.065	-0.008	21.716	-0.005	-0.005	0.000	0.000	0.000	0.000
266	A	281	LYS	1	0.836	0.918	13.543	19.050	19.050	0.000	0.000	0.000	0.000
267	A	282	ALA	0	0.044	0.023	15.248	0.073	0.073	0.000	0.000	0.000	0.000
268	A	283	ASN	0	-0.030	-0.032	11.778	-1.516	-1.516	0.000	0.000	0.000	0.000
269	A	284	VAL	0	-0.002	0.012	13.881	-0.677	-0.677	0.000	0.000	0.000	0.000
270	A	285	THR	0	-0.001	0.004	16.082	0.255	0.255	0.000	0.000	0.000	0.000
271	A	286	TRP	0	-0.030	-0.023	17.942	0.409	0.409	0.000	0.000	0.000	0.000
272	A	287	PHE	0	0.031	0.020	18.881	0.133	0.133	0.000	0.000	0.000	0.000
273	A	288	ASP	-1	-0.842	-0.905	23.968	-10.138	-10.138	0.000	0.000	0.000	0.000
274	A	289	MET	0	0.014	-0.004	26.448	-0.158	-0.158	0.000	0.000	0.000	0.000
275	A	290	THR	0	-0.027	-0.045	29.211	0.250	0.250	0.000	0.000	0.000	0.000
276	A	291	ASP	-1	-0.882	-0.922	32.836	-8.454	-8.454	0.000	0.000	0.000	0.000
277	A	292	VAL	0	-0.014	0.011	30.557	0.171	0.171	0.000	0.000	0.000	0.000
278	A	293	ASP	-1	-0.863	-0.947	32.287	-9.422	-9.422	0.000	0.000	0.000	0.000
279	A	294	PHE	0	0.032	0.006	26.364	-0.376	-0.376	0.000	0.000	0.000	0.000
280	A	295	ASP	-1	-0.843	-0.925	28.232	-10.007	-10.007	0.000	0.000	0.000	0.000
281	A	296	LYS	1	0.928	0.967	28.016	9.665	9.665	0.000	0.000	0.000	0.000
282	A	297	LYS	1	0.817	0.890	26.274	10.786	10.786	0.000	0.000	0.000	0.000
283	A	298	ILE	0	-0.026	-0.004	22.814	-0.607	-0.607	0.000	0.000	0.000	0.000
284	A	299	MET	0	0.001	0.000	22.630	-0.633	-0.633	0.000	0.000	0.000	0.000
285	A	300	GLU	-1	-0.839	-0.904	22.520	-12.220	-12.220	0.000	0.000	0.000	0.000
286	A	301	ILE	0	-0.006	-0.007	19.289	-0.651	-0.651	0.000	0.000	0.000	0.000
287	A	302	HIS	0	0.017	0.007	18.413	-0.473	-0.473	0.000	0.000	0.000	0.000
288	A	303	ASN	0	-0.044	-0.014	17.629	-0.894	-0.894	0.000	0.000	0.000	0.000
289	A	304	PHE	0	0.025	0.009	15.644	-0.925	-0.925	0.000	0.000	0.000	0.000
290	A	305	ILE	0	-0.006	-0.010	13.241	-1.195	-1.195	0.000	0.000	0.000	0.000
291	A	306	ALA	0	0.018	0.009	12.769	-1.517	-1.517	0.000	0.000	0.000	0.000
292	A	307	GLY	0	0.012	0.008	12.998	-0.981	-0.981	0.000	0.000	0.000	0.000
293	A	308	LYS	1	0.888	0.957	10.880	20.271	20.271	0.000	0.000	0.000	0.000
294	A	309	LEU	0	0.019	-0.003	8.195	-2.662	-2.662	0.000	0.000	0.000	0.000
295	A	310	GLU	-1	-0.818	-0.903	7.764	-28.228	-28.228	0.000	0.000	0.000	0.000
296	A	311	GLU	-1	-0.922	-0.964	10.115	-23.339	-23.339	0.000	0.000	0.000	0.000
297	A	312	LYS	1	0.881	0.943	5.445	36.260	36.260	0.000	0.000	0.000	0.000
298	A	313	SER	0	0.016	0.014	5.446	-5.689	-5.689	0.000	0.000	0.000	0.000
299	A	314	LYS	1	0.855	0.920	6.528	20.859	20.859	0.000	0.000	0.000	0.000
300	A	315	LEU	0	-0.029	-0.009	6.484	0.667	0.667	0.000	0.000	0.000	0.000
301	A	316	GLU	-1	-0.897	-0.947	1.746	-120.523	-122.628	17.672	-8.230	-7.338	-0.096
302	A	317	HIS	0	0.001	0.016	5.471	0.172	0.172	0.000	0.000	0.000	0.000
303	A	318	HIS	1	0.850	0.937	5.355	44.241	44.241	0.000	0.000	0.000	0.000

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