FMO DATABASE

FMODB ID: 1NV4Z

Calculation Name: 4AMU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4AMU

Chain ID: A

ChEMBL ID:

UniProt ID: Q8EVF5

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:

Apendix: None

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	344
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5498814.28067
FMO2-HF: Nuclear repulsion	5363493.596082
FMO2-HF: Total energy	-135320.684588
FMO2-MP2: Total energy	-135712.489071

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:-1:LYS)

Summations of interaction energy for fragment #1(A:-1: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.
-26.232	-19.068	4.22	-4.408	-6.978	-0.005

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.941 / q_NPA : 0.954

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	1	MET	0	-0.018	0.002	2.255	4.107	7.760	2.304	-2.433	-3.524	0.007
4	A	2	PRO	0	0.033	0.017	3.592	-5.107	-4.964	0.000	-0.041	-0.103	0.000
5	A	3	VAL	0	0.022	0.012	5.532	-0.278	-0.278	0.000	0.000	0.000	0.000
6	A	4	ASN	0	-0.007	-0.010	6.768	3.363	3.363	0.000	0.000	0.000	0.000
7	A	5	LEU	0	0.023	0.004	8.853	-0.127	-0.127	0.000	0.000	0.000	0.000
8	A	6	LYS	1	0.938	0.980	11.113	15.796	15.796	0.000	0.000	0.000	0.000
9	A	7	GLY	0	-0.028	-0.015	13.581	-0.315	-0.315	0.000	0.000	0.000	0.000
10	A	8	ARG	1	0.798	0.900	8.015	23.243	23.243	0.000	0.000	0.000	0.000
11	A	9	SER	0	0.067	0.044	14.289	0.689	0.689	0.000	0.000	0.000	0.000
12	A	10	LEU	0	-0.058	-0.021	14.980	-0.903	-0.903	0.000	0.000	0.000	0.000
13	A	11	ASP	-1	-0.774	-0.888	15.696	-15.110	-15.110	0.000	0.000	0.000	0.000
14	A	12	SER	0	-0.022	-0.043	16.061	0.372	0.372	0.000	0.000	0.000	0.000
15	A	13	LEU	0	0.003	-0.022	12.912	-0.957	-0.957	0.000	0.000	0.000	0.000
16	A	14	LEU	0	-0.041	-0.025	12.135	-1.692	-1.692	0.000	0.000	0.000	0.000
17	A	15	ASN	0	-0.071	-0.024	11.086	-1.251	-1.251	0.000	0.000	0.000	0.000
18	A	16	PHE	0	-0.052	-0.016	8.339	-1.043	-1.043	0.000	0.000	0.000	0.000
19	A	17	THR	0	-0.028	-0.042	2.810	-2.938	-2.237	0.075	-0.254	-0.522	0.000
20	A	18	THR	0	0.032	-0.004	5.357	2.661	2.661	0.000	0.000	0.000	0.000
21	A	19	GLU	-1	-0.839	-0.906	3.283	-58.638	-56.198	0.233	-1.127	-1.547	-0.009
22	A	20	GLU	-1	-0.773	-0.847	5.884	-26.479	-26.479	0.000	0.000	0.000	0.000
23	A	21	VAL	0	0.022	0.019	7.825	2.718	2.718	0.000	0.000	0.000	0.000
24	A	22	GLN	0	-0.035	-0.029	9.444	2.957	2.957	0.000	0.000	0.000	0.000
25	A	23	HIS	0	0.024	0.030	9.708	0.719	0.719	0.000	0.000	0.000	0.000
26	A	24	LEU	0	0.019	0.019	11.375	1.795	1.795	0.000	0.000	0.000	0.000
27	A	25	ILE	0	-0.011	0.015	13.792	1.590	1.590	0.000	0.000	0.000	0.000
28	A	26	ASP	-1	-0.832	-0.920	13.963	-19.859	-19.859	0.000	0.000	0.000	0.000
29	A	27	LEU	0	0.016	0.024	15.304	1.097	1.097	0.000	0.000	0.000	0.000
30	A	28	SER	0	0.002	-0.039	17.016	1.238	1.238	0.000	0.000	0.000	0.000
31	A	29	ILE	0	-0.025	-0.013	18.672	1.020	1.020	0.000	0.000	0.000	0.000
32	A	30	ASP	-1	-0.906	-0.944	18.670	-15.319	-15.319	0.000	0.000	0.000	0.000
33	A	31	LEU	0	-0.044	-0.032	20.466	0.858	0.858	0.000	0.000	0.000	0.000
34	A	32	LYS	1	0.794	0.896	23.120	12.314	12.314	0.000	0.000	0.000	0.000
35	A	33	LYS	1	0.942	0.967	23.026	13.610	13.610	0.000	0.000	0.000	0.000
36	A	34	ALA	0	-0.001	0.013	25.187	0.469	0.469	0.000	0.000	0.000	0.000
37	A	35	LYS	1	0.820	0.898	27.025	10.209	10.209	0.000	0.000	0.000	0.000
38	A	36	TYR	0	-0.072	-0.049	28.964	0.534	0.534	0.000	0.000	0.000	0.000
39	A	37	GLN	0	-0.068	-0.034	27.881	0.396	0.396	0.000	0.000	0.000	0.000
40	A	38	GLY	0	-0.002	0.001	32.078	0.203	0.203	0.000	0.000	0.000	0.000
41	A	39	LEU	0	0.001	-0.001	27.864	0.131	0.131	0.000	0.000	0.000	0.000
42	A	40	HIS	0	0.043	0.021	29.080	-0.295	-0.295	0.000	0.000	0.000	0.000
43	A	41	ILE	0	-0.041	-0.017	30.233	0.128	0.128	0.000	0.000	0.000	0.000
44	A	42	ASN	0	0.007	-0.005	32.951	0.261	0.261	0.000	0.000	0.000	0.000
45	A	43	ASN	0	-0.073	-0.034	27.633	-0.071	-0.071	0.000	0.000	0.000	0.000
46	A	44	ARG	1	0.872	0.947	28.279	9.189	9.189	0.000	0.000	0.000	0.000
47	A	45	PRO	0	0.001	-0.013	23.744	0.163	0.163	0.000	0.000	0.000	0.000
48	A	46	LEU	0	-0.014	0.001	22.449	-0.150	-0.150	0.000	0.000	0.000	0.000
49	A	47	VAL	0	0.032	0.024	26.506	0.258	0.258	0.000	0.000	0.000	0.000
50	A	48	GLY	0	-0.026	-0.006	29.405	-0.089	-0.089	0.000	0.000	0.000	0.000
51	A	49	LYS	1	0.816	0.906	24.314	10.753	10.753	0.000	0.000	0.000	0.000
52	A	50	ASN	0	-0.038	-0.030	28.297	0.355	0.355	0.000	0.000	0.000	0.000
53	A	51	ILE	0	-0.007	0.005	25.286	-0.260	-0.260	0.000	0.000	0.000	0.000
54	A	52	ALA	0	0.026	0.022	28.073	0.360	0.360	0.000	0.000	0.000	0.000
55	A	53	ILE	0	-0.055	-0.027	27.801	-0.339	-0.339	0.000	0.000	0.000	0.000
56	A	54	LEU	0	0.011	0.007	29.372	0.414	0.414	0.000	0.000	0.000	0.000
57	A	55	PHE	0	0.059	0.011	29.623	-0.230	-0.230	0.000	0.000	0.000	0.000
58	A	56	GLN	0	-0.051	-0.030	32.028	0.270	0.270	0.000	0.000	0.000	0.000
59	A	57	LYS	1	0.948	0.965	33.583	8.517	8.517	0.000	0.000	0.000	0.000
60	A	58	ASP	-1	-0.866	-0.927	33.903	-8.178	-8.178	0.000	0.000	0.000	0.000
61	A	59	SER	0	0.007	-0.008	30.590	-0.037	-0.037	0.000	0.000	0.000	0.000
62	A	60	THR	0	0.046	0.013	32.542	-0.232	-0.232	0.000	0.000	0.000	0.000
63	A	61	ARG	1	0.961	0.993	30.405	9.041	9.041	0.000	0.000	0.000	0.000
64	A	62	THR	0	0.056	0.028	26.933	-0.226	-0.226	0.000	0.000	0.000	0.000
65	A	63	ARG	1	0.840	0.909	29.036	8.207	8.207	0.000	0.000	0.000	0.000
66	A	64	CYS	0	-0.044	-0.032	31.296	0.068	0.068	0.000	0.000	0.000	0.000
67	A	65	ALA	0	-0.023	0.008	27.133	-0.032	-0.032	0.000	0.000	0.000	0.000
68	A	66	PHE	0	0.086	0.023	23.007	-0.186	-0.186	0.000	0.000	0.000	0.000
69	A	67	GLU	-1	-0.800	-0.856	27.897	-8.698	-8.698	0.000	0.000	0.000	0.000
70	A	68	VAL	0	-0.024	-0.023	30.400	0.058	0.058	0.000	0.000	0.000	0.000
71	A	69	ALA	0	0.007	0.000	25.239	-0.053	-0.053	0.000	0.000	0.000	0.000
72	A	70	ALA	0	0.047	0.014	26.768	-0.159	-0.159	0.000	0.000	0.000	0.000
73	A	71	SER	0	0.039	0.030	27.715	0.051	0.051	0.000	0.000	0.000	0.000
74	A	72	ASP	-1	-0.813	-0.895	28.429	-9.929	-9.929	0.000	0.000	0.000	0.000
75	A	73	LEU	0	-0.021	-0.021	23.236	-0.043	-0.043	0.000	0.000	0.000	0.000
76	A	74	GLY	0	-0.036	-0.015	27.322	-0.051	-0.051	0.000	0.000	0.000	0.000
77	A	75	ALA	0	-0.023	0.011	27.261	0.150	0.150	0.000	0.000	0.000	0.000
78	A	76	GLY	0	0.015	0.017	29.411	0.231	0.231	0.000	0.000	0.000	0.000
79	A	77	VAL	0	-0.005	-0.015	30.455	-0.299	-0.299	0.000	0.000	0.000	0.000
80	A	78	THR	0	-0.014	0.008	31.992	0.316	0.316	0.000	0.000	0.000	0.000
81	A	79	TYR	0	-0.032	-0.015	32.761	-0.127	-0.127	0.000	0.000	0.000	0.000
82	A	80	ILE	0	-0.013	0.002	33.934	0.307	0.307	0.000	0.000	0.000	0.000
83	A	81	GLY	0	0.057	0.038	34.620	-0.198	-0.198	0.000	0.000	0.000	0.000
84	A	82	PRO	0	0.061	0.021	36.743	-0.024	-0.024	0.000	0.000	0.000	0.000
85	A	83	SER	0	-0.069	-0.037	37.959	-0.014	-0.014	0.000	0.000	0.000	0.000
86	A	84	GLY	0	-0.018	-0.012	38.316	0.096	0.096	0.000	0.000	0.000	0.000
87	A	85	SER	0	0.035	0.019	33.329	-0.172	-0.172	0.000	0.000	0.000	0.000
88	A	86	ASN	0	-0.040	-0.014	33.771	-0.342	-0.342	0.000	0.000	0.000	0.000
89	A	87	MET	0	0.048	0.044	30.813	0.132	0.132	0.000	0.000	0.000	0.000
90	A	88	GLY	0	0.035	0.006	34.180	0.039	0.039	0.000	0.000	0.000	0.000
91	A	89	LYS	1	0.804	0.901	35.663	8.084	8.084	0.000	0.000	0.000	0.000
92	A	90	LYS	1	0.978	0.974	39.365	7.326	7.326	0.000	0.000	0.000	0.000
93	A	91	GLU	-1	-0.835	-0.882	36.093	-7.761	-7.761	0.000	0.000	0.000	0.000
94	A	92	SER	0	-0.054	-0.037	34.206	-0.206	-0.206	0.000	0.000	0.000	0.000
95	A	93	ILE	0	0.068	0.028	28.666	0.003	0.003	0.000	0.000	0.000	0.000
96	A	94	GLU	-1	-0.806	-0.864	29.440	-9.274	-9.274	0.000	0.000	0.000	0.000
97	A	95	ASP	-1	-0.820	-0.891	30.499	-8.316	-8.316	0.000	0.000	0.000	0.000
98	A	96	THR	0	-0.011	-0.046	32.186	-0.089	-0.089	0.000	0.000	0.000	0.000
99	A	97	ALA	0	-0.029	-0.015	27.189	-0.087	-0.087	0.000	0.000	0.000	0.000
100	A	98	LYS	1	0.797	0.888	28.652	8.582	8.582	0.000	0.000	0.000	0.000
101	A	99	VAL	0	-0.041	-0.012	30.057	0.022	0.022	0.000	0.000	0.000	0.000
102	A	100	LEU	0	0.006	-0.003	28.829	0.011	0.011	0.000	0.000	0.000	0.000
103	A	101	GLY	0	0.048	0.022	27.171	-0.089	-0.089	0.000	0.000	0.000	0.000
104	A	102	ARG	1	0.842	0.935	27.867	8.759	8.759	0.000	0.000	0.000	0.000
105	A	103	PHE	0	-0.058	-0.023	30.707	0.138	0.138	0.000	0.000	0.000	0.000
106	A	104	TYR	0	-0.054	-0.035	28.124	0.122	0.122	0.000	0.000	0.000	0.000
107	A	105	ASP	-1	-0.759	-0.873	24.547	-10.601	-10.601	0.000	0.000	0.000	0.000
108	A	106	GLY	0	0.013	-0.003	23.249	-0.575	-0.575	0.000	0.000	0.000	0.000
109	A	107	ILE	0	-0.040	-0.012	23.528	0.550	0.550	0.000	0.000	0.000	0.000
110	A	108	GLU	-1	-0.842	-0.933	23.825	-10.862	-10.862	0.000	0.000	0.000	0.000
111	A	109	PHE	0	0.001	-0.003	25.221	0.462	0.462	0.000	0.000	0.000	0.000
112	A	110	ARG	1	0.858	0.958	25.957	9.394	9.394	0.000	0.000	0.000	0.000
113	A	111	GLY	0	0.027	-0.011	28.268	0.432	0.432	0.000	0.000	0.000	0.000
114	A	112	PHE	0	-0.054	-0.025	28.527	-0.233	-0.233	0.000	0.000	0.000	0.000
115	A	113	ALA	0	0.071	0.047	28.654	-0.220	-0.220	0.000	0.000	0.000	0.000
116	A	114	GLN	0	0.053	0.034	20.547	0.105	0.105	0.000	0.000	0.000	0.000
117	A	115	SER	0	0.028	0.007	23.866	-0.198	-0.198	0.000	0.000	0.000	0.000
118	A	116	ASP	-1	-0.904	-0.975	25.668	-9.336	-9.336	0.000	0.000	0.000	0.000
119	A	117	VAL	0	0.007	0.004	21.132	-0.058	-0.058	0.000	0.000	0.000	0.000
120	A	118	ASP	-1	-0.849	-0.933	20.989	-12.643	-12.643	0.000	0.000	0.000	0.000
121	A	119	ALA	0	-0.045	-0.017	22.426	-0.099	-0.099	0.000	0.000	0.000	0.000
122	A	120	LEU	0	0.018	-0.003	24.643	0.044	0.044	0.000	0.000	0.000	0.000
123	A	121	VAL	0	-0.031	0.003	18.044	-0.030	-0.030	0.000	0.000	0.000	0.000
124	A	122	LYS	1	0.857	0.947	20.974	10.454	10.454	0.000	0.000	0.000	0.000
125	A	123	TYR	0	-0.058	-0.069	22.253	-0.057	-0.057	0.000	0.000	0.000	0.000
126	A	124	SER	0	-0.012	-0.008	23.730	0.208	0.208	0.000	0.000	0.000	0.000
127	A	125	GLY	0	-0.024	-0.008	21.876	0.217	0.217	0.000	0.000	0.000	0.000
128	A	126	VAL	0	-0.039	-0.010	21.310	-0.267	-0.267	0.000	0.000	0.000	0.000
129	A	127	PRO	0	-0.030	-0.010	18.042	-0.091	-0.091	0.000	0.000	0.000	0.000
130	A	128	VAL	0	0.029	0.014	19.469	0.593	0.593	0.000	0.000	0.000	0.000
131	A	129	TRP	0	-0.031	-0.036	18.874	-0.506	-0.506	0.000	0.000	0.000	0.000
132	A	130	ASN	0	0.029	0.004	20.555	1.052	1.052	0.000	0.000	0.000	0.000
133	A	131	GLY	0	0.010	-0.001	22.343	-0.323	-0.323	0.000	0.000	0.000	0.000
134	A	132	LEU	0	-0.118	-0.057	24.647	0.298	0.298	0.000	0.000	0.000	0.000
135	A	133	THR	0	-0.009	0.000	23.900	0.385	0.385	0.000	0.000	0.000	0.000
136	A	134	ASP	-1	-0.854	-0.954	26.514	-9.575	-9.575	0.000	0.000	0.000	0.000
137	A	135	ASP	-1	-0.920	-0.951	23.162	-11.211	-11.211	0.000	0.000	0.000	0.000
138	A	136	GLU	-1	-0.808	-0.878	18.109	-15.883	-15.883	0.000	0.000	0.000	0.000
139	A	137	HIS	0	0.017	-0.002	22.188	0.138	0.138	0.000	0.000	0.000	0.000
140	A	138	PRO	0	0.067	0.033	17.900	-0.167	-0.167	0.000	0.000	0.000	0.000
141	A	139	THR	0	0.004	-0.007	18.983	-0.282	-0.282	0.000	0.000	0.000	0.000
142	A	140	GLN	0	-0.046	-0.031	21.036	0.209	0.209	0.000	0.000	0.000	0.000
143	A	141	ILE	0	0.052	0.047	17.170	-0.091	-0.091	0.000	0.000	0.000	0.000
144	A	142	ILE	0	0.000	-0.001	14.577	-0.259	-0.259	0.000	0.000	0.000	0.000
145	A	143	ALA	0	0.014	0.011	18.288	-0.076	-0.076	0.000	0.000	0.000	0.000
146	A	144	ASP	-1	-0.735	-0.814	21.510	-12.128	-12.128	0.000	0.000	0.000	0.000
147	A	145	PHE	0	-0.026	-0.032	17.505	0.108	0.108	0.000	0.000	0.000	0.000
148	A	146	MET	0	-0.001	0.029	19.383	-0.287	-0.287	0.000	0.000	0.000	0.000
149	A	147	THR	0	-0.006	-0.008	20.071	0.335	0.335	0.000	0.000	0.000	0.000
150	A	148	MET	0	-0.046	-0.006	20.794	0.207	0.207	0.000	0.000	0.000	0.000
151	A	149	LYS	1	0.807	0.885	14.097	20.929	20.929	0.000	0.000	0.000	0.000
152	A	150	GLU	-1	-0.857	-0.914	20.331	-12.298	-12.298	0.000	0.000	0.000	0.000
153	A	151	LYS	1	0.813	0.918	23.327	11.190	11.190	0.000	0.000	0.000	0.000
154	A	152	PHE	0	-0.053	-0.028	22.184	0.288	0.288	0.000	0.000	0.000	0.000
155	A	153	GLY	0	0.023	0.021	20.324	-0.174	-0.174	0.000	0.000	0.000	0.000
156	A	154	ASN	0	-0.014	-0.031	13.312	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	155	LEU	0	0.089	0.036	16.106	0.878	0.878	0.000	0.000	0.000	0.000
158	A	156	LYS	1	0.899	0.965	10.983	25.300	25.300	0.000	0.000	0.000	0.000
159	A	157	ASN	0	-0.070	-0.056	15.800	0.693	0.693	0.000	0.000	0.000	0.000
160	A	158	LYS	1	0.896	0.969	18.452	15.698	15.698	0.000	0.000	0.000	0.000
161	A	159	LYS	1	0.822	0.918	20.407	10.899	10.899	0.000	0.000	0.000	0.000
162	A	160	ILE	0	-0.007	-0.004	20.829	0.333	0.333	0.000	0.000	0.000	0.000
163	A	161	VAL	0	-0.023	-0.012	23.782	-0.092	-0.092	0.000	0.000	0.000	0.000
164	A	162	PHE	0	0.034	0.035	24.983	0.110	0.110	0.000	0.000	0.000	0.000
165	A	163	ILE	0	-0.009	-0.018	26.895	0.082	0.082	0.000	0.000	0.000	0.000
166	A	164	GLY	0	0.032	0.031	30.497	0.110	0.110	0.000	0.000	0.000	0.000
167	A	165	ASP	-1	-0.804	-0.894	32.048	-9.131	-9.131	0.000	0.000	0.000	0.000
168	A	166	TYR	0	-0.065	-0.049	27.033	-0.325	-0.325	0.000	0.000	0.000	0.000
169	A	167	LYS	1	0.824	0.915	26.597	8.577	8.577	0.000	0.000	0.000	0.000
170	A	168	ASN	0	-0.033	-0.011	27.793	-0.453	-0.453	0.000	0.000	0.000	0.000
171	A	169	ASN	0	0.078	0.029	25.609	-0.232	-0.232	0.000	0.000	0.000	0.000
172	A	170	VAL	0	0.010	0.027	24.384	-0.665	-0.665	0.000	0.000	0.000	0.000
173	A	171	GLY	0	0.053	0.025	24.190	-0.505	-0.505	0.000	0.000	0.000	0.000
174	A	172	VAL	0	0.003	-0.001	21.406	-0.580	-0.580	0.000	0.000	0.000	0.000
175	A	173	SER	0	0.008	-0.023	20.259	-0.844	-0.844	0.000	0.000	0.000	0.000
176	A	174	THR	0	-0.036	-0.027	19.284	-0.837	-0.837	0.000	0.000	0.000	0.000
177	A	175	MET	0	-0.023	-0.009	18.789	-0.506	-0.506	0.000	0.000	0.000	0.000
178	A	176	ILE	0	0.020	0.006	14.834	-0.914	-0.914	0.000	0.000	0.000	0.000
179	A	177	GLY	0	0.018	0.003	14.862	-1.259	-1.259	0.000	0.000	0.000	0.000
180	A	178	ALA	0	-0.005	-0.010	15.226	-0.972	-0.972	0.000	0.000	0.000	0.000
181	A	179	ALA	0	0.006	0.015	13.550	-0.723	-0.723	0.000	0.000	0.000	0.000
182	A	180	PHE	0	-0.005	-0.011	8.875	-1.744	-1.744	0.000	0.000	0.000	0.000
183	A	181	ASN	0	-0.058	-0.032	10.742	-2.245	-2.245	0.000	0.000	0.000	0.000
184	A	182	GLY	0	0.007	0.024	12.895	0.139	0.139	0.000	0.000	0.000	0.000
185	A	183	MET	0	-0.031	0.000	13.653	0.706	0.706	0.000	0.000	0.000	0.000
186	A	184	HIS	0	-0.038	0.004	17.386	0.116	0.116	0.000	0.000	0.000	0.000
187	A	185	VAL	0	0.040	0.020	19.074	0.426	0.426	0.000	0.000	0.000	0.000
188	A	186	VAL	0	-0.062	-0.037	21.754	0.157	0.157	0.000	0.000	0.000	0.000
189	A	187	MET	0	-0.016	0.007	23.430	0.059	0.059	0.000	0.000	0.000	0.000
190	A	188	CYS	0	-0.066	-0.032	26.511	0.351	0.351	0.000	0.000	0.000	0.000
191	A	189	GLY	0	0.100	0.026	30.224	0.059	0.059	0.000	0.000	0.000	0.000
192	A	190	PRO	0	0.004	0.010	33.118	-0.038	-0.038	0.000	0.000	0.000	0.000
193	A	191	ASP	-1	-0.799	-0.881	32.616	-9.380	-9.380	0.000	0.000	0.000	0.000
194	A	192	ASN	0	0.003	-0.010	32.433	-0.205	-0.205	0.000	0.000	0.000	0.000
195	A	193	TYR	0	-0.023	-0.046	30.987	-0.130	-0.130	0.000	0.000	0.000	0.000
196	A	194	LYS	1	0.858	0.925	27.493	9.314	9.314	0.000	0.000	0.000	0.000
197	A	195	ASN	0	-0.088	-0.045	27.595	-0.497	-0.497	0.000	0.000	0.000	0.000
198	A	196	GLU	-1	-0.905	-0.966	29.731	-8.913	-8.913	0.000	0.000	0.000	0.000
199	A	197	ILE	0	-0.023	0.006	23.212	-0.132	-0.132	0.000	0.000	0.000	0.000
200	A	198	ASP	-1	-0.744	-0.886	21.541	-12.738	-12.738	0.000	0.000	0.000	0.000
201	A	199	LYS	1	0.960	0.966	22.476	10.078	10.078	0.000	0.000	0.000	0.000
202	A	200	ASN	0	-0.015	-0.002	18.431	-1.121	-1.121	0.000	0.000	0.000	0.000
203	A	201	VAL	0	0.056	0.032	17.832	-0.929	-0.929	0.000	0.000	0.000	0.000
204	A	202	LEU	0	0.004	0.003	17.427	-0.832	-0.832	0.000	0.000	0.000	0.000
205	A	203	ALA	0	-0.036	-0.009	17.454	-0.508	-0.508	0.000	0.000	0.000	0.000
206	A	204	LYS	1	0.999	0.996	13.388	15.734	15.734	0.000	0.000	0.000	0.000
207	A	205	CYS	0	-0.022	0.004	12.806	-1.320	-1.320	0.000	0.000	0.000	0.000
208	A	206	ILE	0	-0.015	-0.009	13.982	-0.796	-0.796	0.000	0.000	0.000	0.000
209	A	207	GLU	-1	-0.962	-0.981	10.839	-20.851	-20.851	0.000	0.000	0.000	0.000
210	A	208	LEU	0	-0.017	-0.009	8.171	-1.989	-1.989	0.000	0.000	0.000	0.000
211	A	209	PHE	0	0.015	0.002	10.612	-1.078	-1.078	0.000	0.000	0.000	0.000
212	A	210	LYS	1	0.898	0.963	12.278	17.199	17.199	0.000	0.000	0.000	0.000
213	A	211	ARG	1	0.785	0.886	2.077	45.897	46.124	1.608	-0.553	-1.282	-0.003
214	A	212	ASN	0	-0.004	-0.010	7.590	-5.090	-5.090	0.000	0.000	0.000	0.000
215	A	213	GLY	0	-0.051	-0.022	10.055	0.299	0.299	0.000	0.000	0.000	0.000
216	A	214	GLY	0	0.040	0.014	13.635	0.076	0.076	0.000	0.000	0.000	0.000
217	A	215	SER	0	-0.089	-0.073	16.911	0.262	0.262	0.000	0.000	0.000	0.000
218	A	216	LEU	0	0.050	0.036	18.735	0.058	0.058	0.000	0.000	0.000	0.000
219	A	217	ARG	1	0.934	0.970	20.897	12.002	12.002	0.000	0.000	0.000	0.000
220	A	218	PHE	0	0.059	0.027	24.257	-0.103	-0.103	0.000	0.000	0.000	0.000
221	A	219	SER	0	0.004	-0.007	27.722	0.230	0.230	0.000	0.000	0.000	0.000
222	A	220	THR	0	0.027	0.009	30.993	0.013	0.013	0.000	0.000	0.000	0.000
223	A	221	ASP	-1	-0.817	-0.909	34.033	-8.030	-8.030	0.000	0.000	0.000	0.000
224	A	222	LYS	1	0.882	0.907	33.630	7.691	7.691	0.000	0.000	0.000	0.000
225	A	223	ILE	0	-0.012	-0.009	33.799	-0.218	-0.218	0.000	0.000	0.000	0.000
226	A	224	LEU	0	0.003	0.005	33.639	-0.139	-0.139	0.000	0.000	0.000	0.000
227	A	225	ALA	0	-0.072	-0.026	29.920	-0.312	-0.312	0.000	0.000	0.000	0.000
228	A	226	ALA	0	-0.017	-0.020	29.416	-0.439	-0.439	0.000	0.000	0.000	0.000
229	A	227	GLN	0	0.014	0.015	30.503	0.062	0.062	0.000	0.000	0.000	0.000
230	A	228	ASP	-1	-0.870	-0.935	27.666	-10.916	-10.916	0.000	0.000	0.000	0.000
231	A	229	ALA	0	-0.063	-0.026	26.673	-0.553	-0.553	0.000	0.000	0.000	0.000
232	A	230	ASP	-1	-0.763	-0.882	24.313	-12.288	-12.288	0.000	0.000	0.000	0.000
233	A	231	VAL	0	0.015	0.001	23.699	0.223	0.223	0.000	0.000	0.000	0.000
234	A	232	ILE	0	-0.007	0.005	26.570	-0.055	-0.055	0.000	0.000	0.000	0.000
235	A	233	TYR	0	-0.073	-0.064	23.864	0.335	0.335	0.000	0.000	0.000	0.000
236	A	234	THR	0	-0.034	-0.027	28.324	0.094	0.094	0.000	0.000	0.000	0.000
237	A	235	ASP	-1	-0.792	-0.901	30.137	-9.826	-9.826	0.000	0.000	0.000	0.000
238	A	236	VAL	0	-0.060	-0.022	32.170	0.240	0.240	0.000	0.000	0.000	0.000
239	A	237	TRP	0	-0.011	-0.012	34.842	0.020	0.020	0.000	0.000	0.000	0.000
240	A	238	VAL	0	-0.011	0.003	37.374	0.036	0.036	0.000	0.000	0.000	0.000
241	A	239	SER	0	0.010	0.018	36.730	-0.301	-0.301	0.000	0.000	0.000	0.000
242	A	240	LEU	0	-0.003	-0.011	38.529	0.182	0.182	0.000	0.000	0.000	0.000
243	A	241	GLY	0	-0.029	-0.014	40.226	-0.119	-0.119	0.000	0.000	0.000	0.000
244	A	242	GLU	-1	-0.843	-0.910	39.136	-7.688	-7.688	0.000	0.000	0.000	0.000
245	A	243	PRO	0	-0.005	0.010	42.505	0.087	0.087	0.000	0.000	0.000	0.000
246	A	244	PHE	0	0.047	0.007	45.167	-0.113	-0.113	0.000	0.000	0.000	0.000
247	A	245	GLU	-1	-0.862	-0.922	46.640	-6.379	-6.379	0.000	0.000	0.000	0.000
248	A	246	LEU	0	0.007	-0.003	40.941	-0.066	-0.066	0.000	0.000	0.000	0.000
249	A	247	PHE	0	0.029	0.014	42.416	-0.152	-0.152	0.000	0.000	0.000	0.000
250	A	248	ASP	-1	-0.767	-0.889	43.155	-6.519	-6.519	0.000	0.000	0.000	0.000
251	A	249	LYS	1	0.873	0.920	40.190	7.421	7.421	0.000	0.000	0.000	0.000
252	A	250	ARG	1	0.812	0.897	35.385	8.093	8.093	0.000	0.000	0.000	0.000
253	A	251	ILE	0	-0.001	0.005	40.133	-0.113	-0.113	0.000	0.000	0.000	0.000
254	A	252	GLY	0	0.000	0.004	42.104	0.028	0.028	0.000	0.000	0.000	0.000
255	A	253	GLU	-1	-0.869	-0.903	38.604	-7.767	-7.767	0.000	0.000	0.000	0.000
256	A	254	LEU	0	0.007	-0.004	34.874	-0.164	-0.164	0.000	0.000	0.000	0.000
257	A	255	LYS	1	0.899	0.967	38.748	6.895	6.895	0.000	0.000	0.000	0.000
258	A	256	ASN	0	-0.047	-0.029	40.082	0.151	0.151	0.000	0.000	0.000	0.000
259	A	257	PHE	0	-0.024	-0.012	34.835	-0.121	-0.121	0.000	0.000	0.000	0.000
260	A	258	GLN	0	-0.031	0.003	35.930	-0.128	-0.128	0.000	0.000	0.000	0.000
261	A	259	VAL	0	0.002	-0.006	33.405	0.028	0.028	0.000	0.000	0.000	0.000
262	A	260	ASP	-1	-0.736	-0.872	36.655	-7.660	-7.660	0.000	0.000	0.000	0.000
263	A	261	MET	0	0.037	-0.001	38.273	-0.296	-0.296	0.000	0.000	0.000	0.000
264	A	262	ASN	0	-0.077	-0.025	39.293	-0.046	-0.046	0.000	0.000	0.000	0.000
265	A	263	MET	0	-0.003	0.005	31.843	-0.085	-0.085	0.000	0.000	0.000	0.000
266	A	264	ILE	0	-0.026	-0.018	34.412	-0.213	-0.213	0.000	0.000	0.000	0.000
267	A	265	LYS	1	0.921	0.941	35.012	7.531	7.531	0.000	0.000	0.000	0.000
268	A	266	ALA	0	-0.007	0.022	35.469	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	267	ALA	0	-0.047	-0.002	30.948	-0.214	-0.214	0.000	0.000	0.000	0.000
270	A	268	LYS	1	0.825	0.912	25.595	12.145	12.145	0.000	0.000	0.000	0.000
271	A	269	ASN	0	0.027	-0.003	31.860	0.238	0.238	0.000	0.000	0.000	0.000
272	A	270	ASP	-1	-0.877	-0.934	29.676	-10.004	-10.004	0.000	0.000	0.000	0.000
273	A	271	VAL	0	-0.052	0.007	29.366	-0.320	-0.320	0.000	0.000	0.000	0.000
274	A	272	ILE	0	-0.020	-0.005	25.780	0.326	0.326	0.000	0.000	0.000	0.000
275	A	273	PHE	0	-0.002	-0.018	29.217	-0.152	-0.152	0.000	0.000	0.000	0.000
276	A	274	LEU	0	-0.006	-0.012	25.144	-0.040	-0.040	0.000	0.000	0.000	0.000
277	A	275	HIS	0	0.043	-0.012	29.284	-0.024	-0.024	0.000	0.000	0.000	0.000
278	A	276	CYS	0	0.002	0.022	27.914	0.036	0.036	0.000	0.000	0.000	0.000
279	A	277	LEU	0	-0.064	-0.012	29.717	0.198	0.198	0.000	0.000	0.000	0.000
280	A	278	PRO	0	-0.058	-0.061	32.901	-0.116	-0.116	0.000	0.000	0.000	0.000
281	A	279	ALA	0	0.042	0.029	35.672	-0.116	-0.116	0.000	0.000	0.000	0.000
282	A	280	PHE	0	-0.046	-0.024	37.332	0.184	0.184	0.000	0.000	0.000	0.000
283	A	281	HIS	1	0.862	0.923	39.550	7.531	7.531	0.000	0.000	0.000	0.000
284	A	282	ASP	-1	-0.812	-0.913	41.552	-6.977	-6.977	0.000	0.000	0.000	0.000
285	A	283	ASP	-1	-0.806	-0.908	45.283	-6.290	-6.290	0.000	0.000	0.000	0.000
286	A	284	HIS	1	0.799	0.889	46.093	6.768	6.768	0.000	0.000	0.000	0.000
287	A	285	THR	0	0.026	0.020	43.135	-0.003	-0.003	0.000	0.000	0.000	0.000
288	A	286	SER	0	0.021	-0.009	46.636	0.025	0.025	0.000	0.000	0.000	0.000
289	A	287	PHE	0	0.063	0.032	42.793	0.071	0.071	0.000	0.000	0.000	0.000
290	A	288	SER	0	0.026	0.013	44.952	-0.021	-0.021	0.000	0.000	0.000	0.000
291	A	289	LYS	1	0.872	0.951	46.669	6.130	6.130	0.000	0.000	0.000	0.000
292	A	290	GLU	-1	-0.916	-0.947	49.238	-6.180	-6.180	0.000	0.000	0.000	0.000
293	A	291	VAL	0	-0.004	0.004	45.372	0.037	0.037	0.000	0.000	0.000	0.000
294	A	292	ALA	0	-0.051	-0.026	48.632	0.034	0.034	0.000	0.000	0.000	0.000
295	A	293	THR	0	-0.067	-0.028	50.282	0.147	0.147	0.000	0.000	0.000	0.000
296	A	294	THR	0	-0.059	-0.045	50.835	0.047	0.047	0.000	0.000	0.000	0.000
297	A	295	LEU	0	-0.015	0.003	47.135	0.006	0.006	0.000	0.000	0.000	0.000
298	A	296	GLY	0	0.040	0.006	49.879	0.036	0.036	0.000	0.000	0.000	0.000
299	A	297	ALA	0	-0.010	-0.009	50.727	0.043	0.043	0.000	0.000	0.000	0.000
300	A	298	LYS	1	0.817	0.886	49.013	6.301	6.301	0.000	0.000	0.000	0.000
301	A	299	TYR	0	-0.039	-0.040	46.347	-0.059	-0.059	0.000	0.000	0.000	0.000
302	A	300	PRO	0	0.052	0.035	48.621	-0.074	-0.074	0.000	0.000	0.000	0.000
303	A	301	ILE	0	-0.021	0.020	42.939	0.016	0.016	0.000	0.000	0.000	0.000
304	A	302	VAL	0	0.015	0.007	43.795	-0.038	-0.038	0.000	0.000	0.000	0.000
305	A	303	ALA	0	0.000	0.005	46.318	0.072	0.072	0.000	0.000	0.000	0.000
306	A	304	LYS	1	0.857	0.919	46.593	6.765	6.765	0.000	0.000	0.000	0.000
307	A	305	GLY	0	-0.016	-0.009	46.793	-0.009	-0.009	0.000	0.000	0.000	0.000
308	A	306	GLU	-1	-0.874	-0.912	42.968	-7.098	-7.098	0.000	0.000	0.000	0.000
309	A	307	MET	0	-0.005	-0.005	40.387	0.071	0.071	0.000	0.000	0.000	0.000
310	A	308	GLU	-1	-0.707	-0.837	35.204	-8.181	-8.181	0.000	0.000	0.000	0.000
311	A	309	VAL	0	-0.038	-0.021	36.254	-0.191	-0.191	0.000	0.000	0.000	0.000
312	A	310	THR	0	0.045	0.025	38.316	0.107	0.107	0.000	0.000	0.000	0.000
313	A	311	ASP	-1	-0.758	-0.885	40.514	-7.391	-7.391	0.000	0.000	0.000	0.000
314	A	312	GLU	-1	-0.964	-0.977	42.302	-7.277	-7.277	0.000	0.000	0.000	0.000
315	A	313	VAL	0	0.008	0.004	36.217	-0.098	-0.098	0.000	0.000	0.000	0.000
316	A	314	PHE	0	-0.029	-0.003	36.035	-0.229	-0.229	0.000	0.000	0.000	0.000
317	A	315	GLN	0	-0.030	-0.017	38.658	-0.168	-0.168	0.000	0.000	0.000	0.000
318	A	316	SER	0	-0.057	-0.020	37.809	-0.055	-0.055	0.000	0.000	0.000	0.000
319	A	317	LEU	0	0.005	-0.009	35.502	-0.147	-0.147	0.000	0.000	0.000	0.000
320	A	318	HIS	1	0.845	0.902	33.420	8.815	8.815	0.000	0.000	0.000	0.000
321	A	319	ASN	0	0.004	0.015	32.472	-0.682	-0.682	0.000	0.000	0.000	0.000
322	A	320	LYS	1	0.838	0.906	29.433	9.848	9.848	0.000	0.000	0.000	0.000
323	A	321	ALA	0	0.066	0.038	30.172	-0.268	-0.268	0.000	0.000	0.000	0.000
324	A	322	PHE	0	-0.025	-0.019	31.153	-0.050	-0.050	0.000	0.000	0.000	0.000
325	A	323	ASP	-1	-0.793	-0.885	29.002	-10.005	-10.005	0.000	0.000	0.000	0.000
326	A	324	GLN	0	-0.001	-0.015	25.984	-0.003	-0.003	0.000	0.000	0.000	0.000
327	A	325	ALA	0	-0.053	-0.024	27.055	-0.217	-0.217	0.000	0.000	0.000	0.000
328	A	326	GLU	-1	-0.801	-0.879	28.892	-10.719	-10.719	0.000	0.000	0.000	0.000
329	A	327	ASN	0	0.012	-0.017	23.851	-0.030	-0.030	0.000	0.000	0.000	0.000
330	A	328	ARG	1	0.858	0.940	23.929	10.882	10.882	0.000	0.000	0.000	0.000
331	A	329	MET	0	-0.038	-0.005	24.654	-0.351	-0.351	0.000	0.000	0.000	0.000
332	A	330	HIS	0	-0.005	-0.023	23.435	-0.447	-0.447	0.000	0.000	0.000	0.000
333	A	331	SER	0	0.044	0.001	19.909	-0.401	-0.401	0.000	0.000	0.000	0.000
334	A	332	ILE	0	-0.041	-0.017	20.015	-0.526	-0.526	0.000	0.000	0.000	0.000
335	A	333	LYS	1	0.853	0.930	21.620	11.212	11.212	0.000	0.000	0.000	0.000
336	A	334	ALA	0	0.039	0.016	17.389	-0.162	-0.162	0.000	0.000	0.000	0.000
337	A	335	ILE	0	-0.011	0.003	16.897	-0.695	-0.695	0.000	0.000	0.000	0.000
338	A	336	ILE	0	0.001	0.002	17.714	-0.247	-0.247	0.000	0.000	0.000	0.000
339	A	337	LEU	0	-0.002	-0.002	18.910	-0.033	-0.033	0.000	0.000	0.000	0.000
340	A	338	SER	0	-0.056	-0.045	13.805	-0.534	-0.534	0.000	0.000	0.000	0.000
341	A	339	THR	0	-0.038	-0.021	14.906	-0.826	-0.826	0.000	0.000	0.000	0.000
342	A	340	ILE	0	-0.007	0.013	16.396	0.133	0.133	0.000	0.000	0.000	0.000
343	A	341	GLY	0	-0.045	-0.020	17.750	0.043	0.043	0.000	0.000	0.000	0.000
344	A	342	TYR	0	0.000	-0.004	17.094	0.293	0.293	0.000	0.000	0.000	0.000

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