FMO DATABASE

FMODB ID: 6N7JZ

Calculation Name: 3U8Z-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3U8Z

Chain ID: A

ChEMBL ID:

UniProt ID: P35240

Base Structure: X-ray

Registration Date: 2023-06-22

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	OptH
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	260
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3522656.064114
FMO2-HF: Nuclear repulsion	3413870.466116
FMO2-HF: Total energy	-108785.597999
FMO2-MP2: Total energy	-109100.228738

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:20:LYS)

Summations of interaction energy for fragment #1(A:20: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.
38.355	42.825	0.733	-1.696	-3.507	0.002

Interaction energy analysis for fragmet #1(A:20:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.987 / q_NPA : 0.987

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	22	PHE	0	-0.027	-0.016	3.898	1.466	3.570	-0.016	-1.121	-0.967	0.001
4	A	23	THR	0	0.056	0.031	6.740	-0.951	-0.951	0.000	0.000	0.000	0.000
5	A	24	VAL	0	-0.078	-0.040	10.214	1.200	1.200	0.000	0.000	0.000	0.000
6	A	25	ARG	1	0.996	1.009	13.250	14.117	14.117	0.000	0.000	0.000	0.000
7	A	26	ILE	0	-0.057	-0.044	15.695	0.241	0.241	0.000	0.000	0.000	0.000
8	A	27	VAL	0	0.027	0.018	18.422	0.079	0.079	0.000	0.000	0.000	0.000
9	A	28	THR	0	0.015	0.005	21.617	0.157	0.157	0.000	0.000	0.000	0.000
10	A	29	MET	0	-0.011	-0.012	24.130	0.127	0.127	0.000	0.000	0.000	0.000
11	A	30	ASP	-1	-0.880	-0.901	25.652	-10.853	-10.853	0.000	0.000	0.000	0.000
12	A	31	ALA	0	0.020	0.002	23.267	0.150	0.150	0.000	0.000	0.000	0.000
13	A	32	GLU	-1	-0.967	-0.974	20.699	-13.481	-13.481	0.000	0.000	0.000	0.000
14	A	33	MET	0	-0.017	-0.013	17.668	-0.483	-0.483	0.000	0.000	0.000	0.000
15	A	34	GLU	-1	-0.884	-0.952	14.235	-17.307	-17.307	0.000	0.000	0.000	0.000
16	A	35	PHE	0	-0.013	-0.007	11.362	-0.627	-0.627	0.000	0.000	0.000	0.000
17	A	36	ASN	0	-0.010	-0.008	6.527	0.196	0.196	0.000	0.000	0.000	0.000
18	A	37	CYS	0	-0.008	0.007	7.487	-1.066	-1.066	0.000	0.000	0.000	0.000
19	A	38	GLU	-1	-0.900	-0.952	3.248	-56.517	-55.687	0.020	-0.192	-0.658	-0.001
20	A	39	MET	0	-0.023	-0.008	3.012	4.425	5.870	0.730	-0.380	-1.795	0.002
21	A	40	LYS	1	0.885	0.928	5.248	31.731	31.822	-0.001	-0.003	-0.087	0.000
22	A	41	TRP	0	0.057	0.041	7.583	2.561	2.561	0.000	0.000	0.000	0.000
23	A	42	LYS	1	0.900	0.957	9.797	19.377	19.377	0.000	0.000	0.000	0.000
24	A	43	GLY	0	0.025	0.004	13.245	-0.632	-0.632	0.000	0.000	0.000	0.000
25	A	44	LYS	1	0.943	0.954	15.825	14.780	14.780	0.000	0.000	0.000	0.000
26	A	45	ASP	-1	-0.833	-0.900	11.143	-22.830	-22.830	0.000	0.000	0.000	0.000
27	A	46	LEU	0	-0.002	0.004	11.813	-0.534	-0.534	0.000	0.000	0.000	0.000
28	A	47	PHE	0	-0.018	-0.023	13.062	0.295	0.295	0.000	0.000	0.000	0.000
29	A	48	ASP	-1	-0.838	-0.935	15.557	-16.035	-16.035	0.000	0.000	0.000	0.000
30	A	49	LEU	0	-0.040	-0.003	10.219	0.033	0.033	0.000	0.000	0.000	0.000
31	A	50	VAL	0	-0.004	0.020	14.233	0.363	0.363	0.000	0.000	0.000	0.000
32	A	51	CYS	0	-0.027	-0.014	16.895	0.829	0.829	0.000	0.000	0.000	0.000
33	A	52	ARG	1	0.953	0.976	12.208	21.856	21.856	0.000	0.000	0.000	0.000
34	A	53	THR	0	-0.043	-0.033	15.733	-0.067	-0.067	0.000	0.000	0.000	0.000
35	A	54	LEU	0	-0.010	0.003	18.029	0.531	0.531	0.000	0.000	0.000	0.000
36	A	55	GLY	0	0.021	0.025	20.809	0.689	0.689	0.000	0.000	0.000	0.000
37	A	56	LEU	0	-0.061	-0.017	22.050	0.620	0.620	0.000	0.000	0.000	0.000
38	A	57	ARG	1	0.943	0.942	22.423	11.307	11.307	0.000	0.000	0.000	0.000
39	A	58	GLU	-1	-0.785	-0.897	24.653	-10.225	-10.225	0.000	0.000	0.000	0.000
40	A	59	THR	0	-0.006	-0.019	21.769	0.315	0.315	0.000	0.000	0.000	0.000
41	A	60	TRP	0	-0.005	0.000	24.894	-0.369	-0.369	0.000	0.000	0.000	0.000
42	A	61	PHE	0	0.051	0.031	27.126	0.130	0.130	0.000	0.000	0.000	0.000
43	A	62	PHE	0	0.009	0.020	24.190	0.129	0.129	0.000	0.000	0.000	0.000
44	A	63	GLY	0	-0.018	-0.015	22.657	-0.151	-0.151	0.000	0.000	0.000	0.000
45	A	64	LEU	0	-0.003	0.000	17.082	0.024	0.024	0.000	0.000	0.000	0.000
46	A	65	GLN	0	-0.034	-0.013	21.346	0.023	0.023	0.000	0.000	0.000	0.000
47	A	66	TYR	0	0.058	0.020	21.800	-0.444	-0.444	0.000	0.000	0.000	0.000
48	A	67	THR	0	0.058	0.023	23.949	0.211	0.211	0.000	0.000	0.000	0.000
49	A	68	ILE	0	-0.021	-0.001	24.571	-0.132	-0.132	0.000	0.000	0.000	0.000
50	A	69	LYS	1	0.898	0.929	27.404	8.954	8.954	0.000	0.000	0.000	0.000
51	A	70	ASP	-1	-0.844	-0.913	30.236	-8.541	-8.541	0.000	0.000	0.000	0.000
52	A	71	THR	0	-0.157	-0.071	30.961	0.240	0.240	0.000	0.000	0.000	0.000
53	A	72	VAL	0	0.096	0.052	28.671	-0.281	-0.281	0.000	0.000	0.000	0.000
54	A	73	ALA	0	-0.045	-0.022	25.239	0.188	0.188	0.000	0.000	0.000	0.000
55	A	74	TRP	0	0.067	0.030	24.224	-0.265	-0.265	0.000	0.000	0.000	0.000
56	A	75	LEU	0	-0.034	-0.006	16.311	0.165	0.165	0.000	0.000	0.000	0.000
57	A	76	LYS	1	0.899	0.941	20.290	11.910	11.910	0.000	0.000	0.000	0.000
58	A	77	MET	0	0.035	0.024	18.417	-0.758	-0.758	0.000	0.000	0.000	0.000
59	A	78	ASP	-1	-0.843	-0.917	17.558	-14.973	-14.973	0.000	0.000	0.000	0.000
60	A	79	LYS	1	0.885	0.931	17.095	13.207	13.207	0.000	0.000	0.000	0.000
61	A	80	LYS	1	0.954	0.973	10.373	21.508	21.508	0.000	0.000	0.000	0.000
62	A	81	VAL	0	0.020	0.020	11.544	1.450	1.450	0.000	0.000	0.000	0.000
63	A	82	LEU	0	-0.018	0.005	8.717	-0.496	-0.496	0.000	0.000	0.000	0.000
64	A	91	PRO	0	0.020	0.010	14.506	-0.046	-0.046	0.000	0.000	0.000	0.000
65	A	92	VAL	0	0.010	-0.004	12.945	0.757	0.757	0.000	0.000	0.000	0.000
66	A	93	THR	0	0.015	0.010	15.516	-0.475	-0.475	0.000	0.000	0.000	0.000
67	A	94	PHE	0	-0.078	-0.036	15.342	0.407	0.407	0.000	0.000	0.000	0.000
68	A	95	HIS	0	0.041	0.021	20.089	-0.091	-0.091	0.000	0.000	0.000	0.000
69	A	96	PHE	0	-0.034	-0.022	20.557	-0.048	-0.048	0.000	0.000	0.000	0.000
70	A	97	LEU	0	0.007	0.001	22.772	0.384	0.384	0.000	0.000	0.000	0.000
71	A	98	ALA	0	0.036	0.013	26.099	-0.331	-0.331	0.000	0.000	0.000	0.000
72	A	99	LYS	1	0.809	0.910	26.834	11.040	11.040	0.000	0.000	0.000	0.000
73	A	100	PHE	0	-0.082	-0.044	28.659	0.283	0.283	0.000	0.000	0.000	0.000
74	A	101	TYR	0	0.101	0.045	31.872	-0.260	-0.260	0.000	0.000	0.000	0.000
75	A	102	PRO	0	-0.033	-0.007	34.062	0.033	0.033	0.000	0.000	0.000	0.000
76	A	103	GLU	-1	-0.834	-0.911	36.417	-7.486	-7.486	0.000	0.000	0.000	0.000
77	A	104	ASN	0	0.019	0.017	39.470	0.121	0.121	0.000	0.000	0.000	0.000
78	A	105	ALA	0	0.000	-0.014	37.543	-0.197	-0.197	0.000	0.000	0.000	0.000
79	A	106	GLU	-1	-0.847	-0.933	37.529	-7.585	-7.585	0.000	0.000	0.000	0.000
80	A	107	GLU	-1	-1.000	-0.995	38.865	-7.574	-7.574	0.000	0.000	0.000	0.000
81	A	108	GLU	-1	-0.830	-0.928	35.014	-8.794	-8.794	0.000	0.000	0.000	0.000
82	A	109	LEU	0	-0.073	-0.025	32.369	-0.386	-0.386	0.000	0.000	0.000	0.000
83	A	110	VAL	0	0.075	0.054	32.797	0.101	0.101	0.000	0.000	0.000	0.000
84	A	111	GLN	0	-0.073	-0.049	25.836	-0.129	-0.129	0.000	0.000	0.000	0.000
85	A	112	GLU	-1	-0.763	-0.872	30.978	-9.563	-9.563	0.000	0.000	0.000	0.000
86	A	113	ILE	0	-0.010	0.005	25.131	0.137	0.137	0.000	0.000	0.000	0.000
87	A	114	THR	0	-0.043	-0.029	28.100	0.055	0.055	0.000	0.000	0.000	0.000
88	A	115	GLN	0	0.102	0.053	29.639	0.162	0.162	0.000	0.000	0.000	0.000
89	A	116	HIS	1	0.766	0.842	28.572	10.285	10.285	0.000	0.000	0.000	0.000
90	A	117	LEU	0	-0.049	-0.041	25.070	0.047	0.047	0.000	0.000	0.000	0.000
91	A	118	PHE	0	-0.012	-0.013	29.545	0.067	0.067	0.000	0.000	0.000	0.000
92	A	119	PHE	0	0.040	0.035	32.486	0.207	0.207	0.000	0.000	0.000	0.000
93	A	120	LEU	0	-0.016	-0.011	29.906	0.240	0.240	0.000	0.000	0.000	0.000
94	A	121	GLN	0	-0.022	-0.005	29.680	-0.207	-0.207	0.000	0.000	0.000	0.000
95	A	122	VAL	0	0.005	0.003	32.744	0.153	0.153	0.000	0.000	0.000	0.000
96	A	123	LYS	1	0.982	1.006	36.190	8.627	8.627	0.000	0.000	0.000	0.000
97	A	124	LYS	1	0.798	0.892	32.868	8.932	8.932	0.000	0.000	0.000	0.000
98	A	125	GLN	0	-0.027	-0.026	34.118	0.239	0.239	0.000	0.000	0.000	0.000
99	A	126	ILE	0	0.030	0.027	38.114	0.172	0.172	0.000	0.000	0.000	0.000
100	A	127	LEU	0	-0.048	-0.031	38.894	0.141	0.141	0.000	0.000	0.000	0.000
101	A	128	ASP	-1	-0.860	-0.924	36.972	-8.207	-8.207	0.000	0.000	0.000	0.000
102	A	129	GLU	-1	-0.949	-0.959	40.581	-6.623	-6.623	0.000	0.000	0.000	0.000
103	A	130	LYS	1	0.818	0.912	35.214	8.455	8.455	0.000	0.000	0.000	0.000
104	A	131	ILE	0	-0.049	-0.018	38.903	0.013	0.013	0.000	0.000	0.000	0.000
105	A	132	TYR	0	0.038	-0.002	42.636	0.058	0.058	0.000	0.000	0.000	0.000
106	A	133	CYS	0	0.018	0.011	45.719	-0.076	-0.076	0.000	0.000	0.000	0.000
107	A	134	PRO	0	0.021	0.025	47.701	0.089	0.089	0.000	0.000	0.000	0.000
108	A	135	PRO	0	0.022	-0.005	50.652	-0.082	-0.082	0.000	0.000	0.000	0.000
109	A	136	GLU	-1	-0.918	-0.956	52.050	-5.787	-5.787	0.000	0.000	0.000	0.000
110	A	137	ALA	0	0.063	0.025	48.206	-0.065	-0.065	0.000	0.000	0.000	0.000
111	A	138	SER	0	0.004	-0.009	47.304	-0.183	-0.183	0.000	0.000	0.000	0.000
112	A	139	VAL	0	-0.011	-0.006	47.476	-0.121	-0.121	0.000	0.000	0.000	0.000
113	A	140	LEU	0	0.034	0.029	48.929	-0.064	-0.064	0.000	0.000	0.000	0.000
114	A	141	LEU	0	0.020	0.020	42.863	-0.125	-0.125	0.000	0.000	0.000	0.000
115	A	142	ALA	0	-0.030	-0.019	44.016	-0.178	-0.178	0.000	0.000	0.000	0.000
116	A	143	SER	0	-0.060	-0.046	44.908	-0.081	-0.081	0.000	0.000	0.000	0.000
117	A	144	TYR	0	0.075	0.036	42.947	-0.043	-0.043	0.000	0.000	0.000	0.000
118	A	145	ALA	0	-0.016	-0.015	40.566	-0.199	-0.199	0.000	0.000	0.000	0.000
119	A	146	VAL	0	-0.073	-0.035	40.770	-0.158	-0.158	0.000	0.000	0.000	0.000
120	A	147	GLN	0	-0.005	-0.022	42.447	-0.170	-0.170	0.000	0.000	0.000	0.000
121	A	148	ALA	0	0.030	0.027	37.840	-0.071	-0.071	0.000	0.000	0.000	0.000
122	A	149	LYS	1	0.820	0.939	37.772	7.601	7.601	0.000	0.000	0.000	0.000
123	A	150	TYR	0	-0.059	-0.041	38.453	-0.116	-0.116	0.000	0.000	0.000	0.000
124	A	151	GLY	0	0.058	0.032	39.593	0.094	0.094	0.000	0.000	0.000	0.000
125	A	152	ASP	-1	-1.009	-0.990	40.496	-7.345	-7.345	0.000	0.000	0.000	0.000
126	A	178	GLN	0	-0.027	-0.033	44.753	0.046	0.046	0.000	0.000	0.000	0.000
127	A	179	MET	0	-0.034	-0.014	43.505	-0.157	-0.157	0.000	0.000	0.000	0.000
128	A	180	THR	0	0.055	0.031	46.364	-0.042	-0.042	0.000	0.000	0.000	0.000
129	A	181	PRO	0	0.031	-0.003	48.564	-0.130	-0.130	0.000	0.000	0.000	0.000
130	A	182	GLU	-1	-0.848	-0.925	49.655	-6.108	-6.108	0.000	0.000	0.000	0.000
131	A	183	MET	0	0.002	0.024	46.841	-0.058	-0.058	0.000	0.000	0.000	0.000
132	A	184	TRP	0	-0.046	-0.033	40.948	-0.303	-0.303	0.000	0.000	0.000	0.000
133	A	185	GLU	-1	-0.864	-0.940	45.595	-6.836	-6.836	0.000	0.000	0.000	0.000
134	A	186	GLU	-1	-0.955	-0.972	47.708	-6.470	-6.470	0.000	0.000	0.000	0.000
135	A	187	ARG	1	0.924	0.949	40.000	7.675	7.675	0.000	0.000	0.000	0.000
136	A	188	ILE	0	-0.016	0.006	42.875	-0.232	-0.232	0.000	0.000	0.000	0.000
137	A	189	THR	0	-0.071	-0.050	43.553	-0.089	-0.089	0.000	0.000	0.000	0.000
138	A	190	ALA	0	0.006	0.009	44.187	-0.029	-0.029	0.000	0.000	0.000	0.000
139	A	191	TRP	0	0.019	0.020	34.675	-0.159	-0.159	0.000	0.000	0.000	0.000
140	A	192	TYR	0	-0.008	-0.022	40.170	-0.250	-0.250	0.000	0.000	0.000	0.000
141	A	193	ALA	0	-0.050	-0.027	41.261	-0.095	-0.095	0.000	0.000	0.000	0.000
142	A	194	GLU	-1	-0.901	-0.947	39.593	-7.796	-7.796	0.000	0.000	0.000	0.000
143	A	195	HIS	1	0.791	0.913	35.007	8.631	8.631	0.000	0.000	0.000	0.000
144	A	196	ARG	1	1.009	1.002	37.633	7.506	7.506	0.000	0.000	0.000	0.000
145	A	197	GLY	0	-0.023	0.003	34.532	-0.067	-0.067	0.000	0.000	0.000	0.000
146	A	198	ARG	1	0.886	0.931	31.300	9.925	9.925	0.000	0.000	0.000	0.000
147	A	199	ALA	0	0.019	0.017	35.389	-0.070	-0.070	0.000	0.000	0.000	0.000
148	A	200	ARG	1	0.841	0.907	34.028	8.859	8.859	0.000	0.000	0.000	0.000
149	A	201	ASP	-1	-0.851	-0.940	36.038	-8.217	-8.217	0.000	0.000	0.000	0.000
150	A	202	GLU	-1	-0.913	-0.975	37.720	-7.744	-7.744	0.000	0.000	0.000	0.000
151	A	203	ALA	0	0.037	0.038	40.490	0.093	0.093	0.000	0.000	0.000	0.000
152	A	204	GLU	-1	-0.792	-0.887	34.465	-9.249	-9.249	0.000	0.000	0.000	0.000
153	A	205	MET	0	-0.013	0.003	36.766	-0.054	-0.054	0.000	0.000	0.000	0.000
154	A	206	GLU	-1	-0.841	-0.913	39.638	-6.972	-6.972	0.000	0.000	0.000	0.000
155	A	207	TYR	0	-0.019	-0.012	39.635	0.056	0.056	0.000	0.000	0.000	0.000
156	A	208	LEU	0	-0.058	-0.044	35.643	0.050	0.050	0.000	0.000	0.000	0.000
157	A	209	LYS	1	0.829	0.920	40.166	7.211	7.211	0.000	0.000	0.000	0.000
158	A	210	ILE	0	0.027	0.030	43.313	0.131	0.131	0.000	0.000	0.000	0.000
159	A	211	ALA	0	-0.028	-0.030	40.913	0.062	0.062	0.000	0.000	0.000	0.000
160	A	212	GLN	0	0.012	-0.014	40.980	-0.169	-0.169	0.000	0.000	0.000	0.000
161	A	213	ASP	-1	-0.908	-0.937	42.473	-6.705	-6.705	0.000	0.000	0.000	0.000
162	A	214	LEU	0	-0.091	-0.038	43.837	0.170	0.170	0.000	0.000	0.000	0.000
163	A	215	GLU	-1	-0.888	-0.960	44.860	-6.300	-6.300	0.000	0.000	0.000	0.000
164	A	216	MET	0	-0.073	-0.019	43.223	-0.031	-0.031	0.000	0.000	0.000	0.000
165	A	217	TYR	0	0.003	0.023	37.811	-0.312	-0.312	0.000	0.000	0.000	0.000
166	A	218	GLY	0	0.003	-0.001	37.336	0.020	0.020	0.000	0.000	0.000	0.000
167	A	219	VAL	0	-0.045	-0.002	38.242	-0.110	-0.110	0.000	0.000	0.000	0.000
168	A	220	ASN	0	-0.098	-0.054	35.008	-0.256	-0.256	0.000	0.000	0.000	0.000
169	A	221	TYR	0	0.041	-0.006	38.179	0.084	0.084	0.000	0.000	0.000	0.000
170	A	222	PHE	0	-0.050	-0.038	35.533	-0.210	-0.210	0.000	0.000	0.000	0.000
171	A	223	ALA	0	0.024	0.019	40.974	0.155	0.155	0.000	0.000	0.000	0.000
172	A	224	ILE	0	-0.066	-0.026	42.848	-0.129	-0.129	0.000	0.000	0.000	0.000
173	A	225	ARG	1	0.965	0.995	45.350	6.485	6.485	0.000	0.000	0.000	0.000
174	A	226	ASN	0	0.067	0.042	48.182	-0.059	-0.059	0.000	0.000	0.000	0.000
175	A	227	LYS	1	0.949	0.955	49.848	6.121	6.121	0.000	0.000	0.000	0.000
176	A	228	LYS	1	0.920	0.966	52.547	5.417	5.417	0.000	0.000	0.000	0.000
177	A	229	GLY	0	0.023	0.026	51.992	0.069	0.069	0.000	0.000	0.000	0.000
178	A	230	THR	0	-0.032	-0.019	52.797	0.011	0.011	0.000	0.000	0.000	0.000
179	A	231	GLU	-1	-0.930	-0.966	49.590	-6.230	-6.230	0.000	0.000	0.000	0.000
180	A	232	LEU	0	-0.020	-0.018	48.771	0.117	0.117	0.000	0.000	0.000	0.000
181	A	233	LEU	0	-0.010	0.003	44.286	-0.151	-0.151	0.000	0.000	0.000	0.000
182	A	234	LEU	0	-0.041	-0.015	40.741	0.078	0.078	0.000	0.000	0.000	0.000
183	A	235	GLY	0	0.050	0.019	42.091	-0.125	-0.125	0.000	0.000	0.000	0.000
184	A	236	VAL	0	-0.080	-0.055	37.303	0.059	0.059	0.000	0.000	0.000	0.000
185	A	237	ASP	-1	-0.680	-0.833	38.539	-7.525	-7.525	0.000	0.000	0.000	0.000
186	A	238	ALA	0	0.032	0.015	38.494	-0.019	-0.019	0.000	0.000	0.000	0.000
187	A	239	LEU	0	0.049	0.019	39.382	0.025	0.025	0.000	0.000	0.000	0.000
188	A	240	GLY	0	-0.007	-0.016	42.217	0.146	0.146	0.000	0.000	0.000	0.000
189	A	241	LEU	0	-0.068	-0.020	40.668	-0.136	-0.136	0.000	0.000	0.000	0.000
190	A	242	HIS	1	0.870	0.915	43.724	7.106	7.106	0.000	0.000	0.000	0.000
191	A	243	ILE	0	-0.024	-0.006	45.857	-0.121	-0.121	0.000	0.000	0.000	0.000
192	A	244	TYR	0	0.057	0.021	45.030	0.033	0.033	0.000	0.000	0.000	0.000
193	A	245	ASP	-1	-0.823	-0.931	49.672	-5.723	-5.723	0.000	0.000	0.000	0.000
194	A	246	PRO	0	-0.069	-0.042	49.143	-0.091	-0.091	0.000	0.000	0.000	0.000
195	A	247	GLU	-1	-0.908	-0.948	49.565	-6.152	-6.152	0.000	0.000	0.000	0.000
196	A	248	ASN	0	0.027	-0.001	51.081	0.011	0.011	0.000	0.000	0.000	0.000
197	A	249	ARG	1	0.932	0.969	42.271	6.925	6.925	0.000	0.000	0.000	0.000
198	A	250	LEU	0	0.023	0.040	47.124	-0.165	-0.165	0.000	0.000	0.000	0.000
199	A	251	THR	0	0.038	0.019	49.526	-0.010	-0.010	0.000	0.000	0.000	0.000
200	A	252	PRO	0	-0.073	-0.027	48.828	0.038	0.038	0.000	0.000	0.000	0.000
201	A	253	LYS	1	0.926	0.964	50.773	5.776	5.776	0.000	0.000	0.000	0.000
202	A	254	ILE	0	-0.035	-0.018	51.175	0.094	0.094	0.000	0.000	0.000	0.000
203	A	255	SER	0	0.026	0.015	48.678	-0.186	-0.186	0.000	0.000	0.000	0.000
204	A	256	PHE	0	-0.012	-0.010	46.582	0.119	0.119	0.000	0.000	0.000	0.000
205	A	257	PRO	0	0.085	0.047	45.772	-0.205	-0.205	0.000	0.000	0.000	0.000
206	A	258	TRP	0	-0.009	0.000	39.039	0.047	0.047	0.000	0.000	0.000	0.000
207	A	259	ASN	0	0.018	0.009	43.628	-0.093	-0.093	0.000	0.000	0.000	0.000
208	A	260	GLU	-1	-0.932	-0.967	45.965	-6.103	-6.103	0.000	0.000	0.000	0.000
209	A	261	ILE	0	-0.045	-0.017	43.734	0.116	0.116	0.000	0.000	0.000	0.000
210	A	262	ARG	1	0.941	0.980	45.495	6.361	6.361	0.000	0.000	0.000	0.000
211	A	263	ASN	0	-0.063	-0.046	43.308	-0.105	-0.105	0.000	0.000	0.000	0.000
212	A	264	ILE	0	0.071	0.049	40.416	0.126	0.126	0.000	0.000	0.000	0.000
213	A	265	SER	0	-0.031	-0.018	41.098	-0.047	-0.047	0.000	0.000	0.000	0.000
214	A	266	TYR	0	-0.004	0.005	37.219	0.057	0.057	0.000	0.000	0.000	0.000
215	A	267	SER	0	0.010	-0.002	39.824	-0.156	-0.156	0.000	0.000	0.000	0.000
216	A	268	ASP	-1	-0.933	-0.950	40.493	-6.891	-6.891	0.000	0.000	0.000	0.000
217	A	269	LYS	1	0.895	0.942	39.384	7.453	7.453	0.000	0.000	0.000	0.000
218	A	270	GLU	-1	-0.830	-0.923	41.495	-6.428	-6.428	0.000	0.000	0.000	0.000
219	A	271	PHE	0	-0.025	-0.020	38.083	-0.186	-0.186	0.000	0.000	0.000	0.000
220	A	272	THR	0	-0.067	-0.043	43.454	0.274	0.274	0.000	0.000	0.000	0.000
221	A	273	ILE	0	0.049	0.028	44.680	-0.160	-0.160	0.000	0.000	0.000	0.000
222	A	274	LYS	1	0.904	0.947	46.541	6.729	6.729	0.000	0.000	0.000	0.000
223	A	275	PRO	0	0.084	0.043	48.063	-0.159	-0.159	0.000	0.000	0.000	0.000
224	A	276	LEU	0	-0.064	-0.028	48.229	0.048	0.048	0.000	0.000	0.000	0.000
225	A	277	ASP	-1	-0.848	-0.927	51.033	-5.484	-5.484	0.000	0.000	0.000	0.000
226	A	278	LYS	1	0.931	0.942	53.117	5.846	5.846	0.000	0.000	0.000	0.000
227	A	279	LYS	1	0.934	0.974	56.600	5.213	5.213	0.000	0.000	0.000	0.000
228	A	280	ILE	0	-0.011	0.022	53.589	0.041	0.041	0.000	0.000	0.000	0.000
229	A	281	ASP	-1	-0.882	-0.932	55.275	-5.492	-5.492	0.000	0.000	0.000	0.000
230	A	282	VAL	0	-0.102	-0.063	50.579	-0.130	-0.130	0.000	0.000	0.000	0.000
231	A	283	PHE	0	0.043	0.029	48.078	0.086	0.086	0.000	0.000	0.000	0.000
232	A	284	LYS	1	0.866	0.935	47.963	6.076	6.076	0.000	0.000	0.000	0.000
233	A	285	PHE	0	0.017	0.010	42.313	0.104	0.104	0.000	0.000	0.000	0.000
234	A	286	ASN	0	0.009	0.022	44.653	-0.144	-0.144	0.000	0.000	0.000	0.000
235	A	287	SER	0	0.049	0.023	39.279	0.025	0.025	0.000	0.000	0.000	0.000
236	A	288	SER	0	0.044	0.018	41.107	-0.142	-0.142	0.000	0.000	0.000	0.000
237	A	289	LYS	1	0.941	0.959	36.115	7.849	7.849	0.000	0.000	0.000	0.000
238	A	290	LEU	0	0.070	0.027	33.198	-0.100	-0.100	0.000	0.000	0.000	0.000
239	A	291	ARG	1	0.912	0.943	30.774	8.548	8.548	0.000	0.000	0.000	0.000
240	A	292	VAL	0	0.068	0.033	31.980	-0.219	-0.219	0.000	0.000	0.000	0.000
241	A	293	ASN	0	0.042	0.008	34.631	-0.039	-0.039	0.000	0.000	0.000	0.000
242	A	294	LYS	1	0.942	0.967	29.009	9.628	9.628	0.000	0.000	0.000	0.000
243	A	295	LEU	0	-0.012	0.011	30.146	-0.160	-0.160	0.000	0.000	0.000	0.000
244	A	296	ILE	0	0.067	0.034	32.174	-0.079	-0.079	0.000	0.000	0.000	0.000
245	A	297	LEU	0	0.012	0.006	33.966	0.010	0.010	0.000	0.000	0.000	0.000
246	A	298	GLN	0	-0.043	-0.026	27.180	-0.166	-0.166	0.000	0.000	0.000	0.000
247	A	299	LEU	0	0.007	0.011	31.805	-0.143	-0.143	0.000	0.000	0.000	0.000
248	A	300	CYS	0	-0.017	-0.005	33.743	0.174	0.174	0.000	0.000	0.000	0.000
249	A	301	ILE	0	-0.020	-0.003	32.242	0.059	0.059	0.000	0.000	0.000	0.000
250	A	302	GLY	0	0.028	0.015	32.042	0.023	0.023	0.000	0.000	0.000	0.000
251	A	303	ASN	0	-0.019	-0.031	32.735	-0.006	-0.006	0.000	0.000	0.000	0.000
252	A	304	HIS	0	-0.025	0.003	35.937	0.326	0.326	0.000	0.000	0.000	0.000
253	A	305	ASP	-1	-0.877	-0.945	33.739	-8.934	-8.934	0.000	0.000	0.000	0.000
254	A	306	LEU	0	-0.081	-0.046	31.564	-0.013	-0.013	0.000	0.000	0.000	0.000
255	A	307	PHE	0	0.026	0.020	35.531	0.123	0.123	0.000	0.000	0.000	0.000
256	A	308	MET	0	-0.011	-0.009	38.386	0.226	0.226	0.000	0.000	0.000	0.000
257	A	309	ARG	1	0.928	0.965	29.674	9.972	9.972	0.000	0.000	0.000	0.000
258	A	310	ARG	1	0.819	0.924	35.559	8.464	8.464	0.000	0.000	0.000	0.000
259	A	311	ARG	1	0.808	0.897	39.674	7.490	7.490	0.000	0.000	0.000	0.000
260	A	312	LYS	1	0.922	0.976	40.215	7.783	7.783	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:20:LYS)