FMO DATABASE

FMODB ID: 3N2GL

Calculation Name: 1L8W-A-Xray315

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1L8W

Chain ID: A

ChEMBL ID:

UniProt ID: O06878

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	275
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-3029409.101074
FMO2-HF: Nuclear repulsion	2935866.622205
FMO2-HF: Total energy	-93542.47887
FMO2-MP2: Total energy	-93820.368749

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:51:ACE )

Summations of interaction energy for fragment #1(A:51:ACE )

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.
2.254	3.22	-0.005	-0.442	-0.519	-0.001

Interaction energy analysis for fragmet #1(A:51:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.033 / q_NPA : 0.004

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	53	GLY	0	0.005	0.011	3.834	0.876	1.842	-0.005	-0.442	-0.519	-0.001
4	A	54	LEU	0	0.068	0.027	6.026	0.178	0.178	0.000	0.000	0.000	0.000
5	A	55	VAL	0	0.002	-0.002	6.987	0.157	0.157	0.000	0.000	0.000	0.000
6	A	56	ALA	0	-0.042	-0.030	7.808	0.217	0.217	0.000	0.000	0.000	0.000
7	A	57	GLU	-1	-0.874	-0.931	9.472	-0.136	-0.136	0.000	0.000	0.000	0.000
8	A	58	ALA	0	-0.045	-0.021	11.563	0.086	0.086	0.000	0.000	0.000	0.000
9	A	59	PHE	0	-0.062	-0.020	12.556	0.085	0.085	0.000	0.000	0.000	0.000
10	A	60	GLY	0	0.034	0.017	13.846	-0.004	-0.004	0.000	0.000	0.000	0.000
11	A	61	PHE	0	-0.030	-0.032	15.480	0.061	0.061	0.000	0.000	0.000	0.000
12	A	62	LYS	1	0.810	0.928	17.291	0.254	0.254	0.000	0.000	0.000	0.000
13	A	63	SER	0	0.038	0.016	18.593	0.020	0.020	0.000	0.000	0.000	0.000
14	A	64	ASP	-1	-0.902	-0.962	22.213	-0.144	-0.144	0.000	0.000	0.000	0.000
15	A	65	PRO	0	-0.042	0.001	21.126	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	66	LYS	1	0.949	0.950	22.756	0.156	0.156	0.000	0.000	0.000	0.000
17	A	67	LYS	1	0.773	0.882	23.570	0.077	0.077	0.000	0.000	0.000	0.000
18	A	68	SER	0	0.016	0.006	23.961	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	69	ASP	-1	-0.771	-0.864	19.585	-0.229	-0.229	0.000	0.000	0.000	0.000
20	A	70	VAL	0	0.013	0.003	19.486	-0.015	-0.015	0.000	0.000	0.000	0.000
21	A	71	LYS	1	0.923	0.970	21.022	0.105	0.105	0.000	0.000	0.000	0.000
22	A	72	THR	0	-0.004	0.007	16.329	0.001	0.001	0.000	0.000	0.000	0.000
23	A	73	TYR	0	-0.038	-0.022	15.453	-0.017	-0.017	0.000	0.000	0.000	0.000
24	A	74	PHE	0	0.039	0.011	16.613	0.001	0.001	0.000	0.000	0.000	0.000
25	A	75	THR	0	-0.017	-0.042	18.334	0.006	0.006	0.000	0.000	0.000	0.000
26	A	76	THR	0	-0.064	-0.046	12.151	-0.011	-0.011	0.000	0.000	0.000	0.000
27	A	77	VAL	0	-0.029	-0.011	13.942	0.004	0.004	0.000	0.000	0.000	0.000
28	A	78	ALA	0	0.008	-0.005	15.502	0.028	0.028	0.000	0.000	0.000	0.000
29	A	79	ALA	0	0.028	0.017	14.183	0.019	0.019	0.000	0.000	0.000	0.000
30	A	80	LYS	1	0.916	0.955	8.989	0.356	0.356	0.000	0.000	0.000	0.000
31	A	81	LEU	0	0.001	0.005	13.199	0.045	0.045	0.000	0.000	0.000	0.000
32	A	82	GLU	-1	-0.866	-0.947	16.436	-0.037	-0.037	0.000	0.000	0.000	0.000
33	A	83	LYS	1	0.875	0.941	11.680	-0.109	-0.109	0.000	0.000	0.000	0.000
34	A	84	THR	0	0.014	0.010	13.394	0.038	0.038	0.000	0.000	0.000	0.000
35	A	85	LYS	1	0.863	0.936	15.392	-0.011	-0.011	0.000	0.000	0.000	0.000
36	A	86	THR	0	-0.035	-0.015	17.756	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	87	ASP	-1	-0.868	-0.944	13.918	0.152	0.152	0.000	0.000	0.000	0.000
38	A	88	LEU	0	-0.017	0.011	17.483	0.009	0.009	0.000	0.000	0.000	0.000
39	A	89	ASN	0	-0.083	-0.053	19.806	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	90	SER	0	-0.050	-0.025	19.711	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	91	LEU	0	0.013	0.017	19.282	0.011	0.011	0.000	0.000	0.000	0.000
42	A	92	PRO	0	-0.046	-0.031	22.693	0.001	0.001	0.000	0.000	0.000	0.000
43	A	93	NME	0	0.020	0.024	25.879	0.001	0.001	0.000	0.000	0.000	0.000
44	A	112	ACE	0	0.026	0.005	31.702	0.001	0.001	0.000	0.000	0.000	0.000
45	A	113	THR	0	0.002	-0.007	31.845	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	114	ALA	0	0.076	0.036	32.192	0.000	0.000	0.000	0.000	0.000	0.000
47	A	115	VAL	0	0.023	-0.019	27.566	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	116	GLU	-1	-0.938	-0.983	27.841	0.048	0.048	0.000	0.000	0.000	0.000
49	A	117	GLY	0	-0.009	-0.011	29.306	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	118	ALA	0	0.028	0.004	26.470	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	119	ILE	0	0.016	0.004	23.580	0.001	0.001	0.000	0.000	0.000	0.000
52	A	120	LYS	1	0.939	0.976	25.326	-0.033	-0.033	0.000	0.000	0.000	0.000
53	A	121	GLU	-1	-0.901	-0.944	26.708	0.050	0.050	0.000	0.000	0.000	0.000
54	A	122	VAL	0	0.028	0.021	21.100	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	123	SER	0	0.003	-0.001	23.014	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	124	GLU	-1	-0.956	-0.982	24.179	0.013	0.013	0.000	0.000	0.000	0.000
57	A	125	LEU	0	-0.051	-0.007	21.754	-0.008	-0.008	0.000	0.000	0.000	0.000
58	A	126	LEU	0	0.016	-0.003	18.325	-0.009	-0.009	0.000	0.000	0.000	0.000
59	A	127	ASP	-1	-0.877	-0.943	21.871	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	128	LYS	1	0.909	0.948	24.607	-0.021	-0.021	0.000	0.000	0.000	0.000
61	A	129	LEU	0	0.035	0.031	19.829	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	130	VAL	0	-0.009	0.007	19.962	-0.013	-0.013	0.000	0.000	0.000	0.000
63	A	131	LYS	1	0.903	0.937	22.225	0.004	0.004	0.000	0.000	0.000	0.000
64	A	132	ALA	0	0.056	0.055	24.609	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	133	VAL	0	0.007	-0.020	20.006	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	134	LYS	1	0.892	0.955	21.741	0.056	0.056	0.000	0.000	0.000	0.000
67	A	135	THR	0	-0.039	0.006	24.589	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	136	ALA	0	0.030	0.010	24.028	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	137	GLU	-1	-0.884	-0.906	21.936	-0.108	-0.108	0.000	0.000	0.000	0.000
70	A	138	GLY	0	-0.064	-0.033	24.318	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	139	ALA	0	-0.009	0.014	27.709	0.002	0.002	0.000	0.000	0.000	0.000
72	A	140	SER	0	-0.017	-0.005	24.906	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	141	SER	0	-0.033	-0.026	26.411	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	142	GLY	0	0.012	0.002	28.451	0.003	0.003	0.000	0.000	0.000	0.000
75	A	143	THR	0	-0.026	-0.023	27.724	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	144	ALA	0	0.024	0.017	28.461	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	145	ALA	0	0.054	0.019	27.734	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	146	ILE	0	0.025	0.008	23.353	0.008	0.008	0.000	0.000	0.000	0.000
79	A	147	GLY	0	0.016	0.000	27.815	0.009	0.009	0.000	0.000	0.000	0.000
80	A	148	GLU	-1	-0.976	-0.979	30.258	-0.082	-0.082	0.000	0.000	0.000	0.000
81	A	149	VAL	0	0.041	0.030	32.932	0.005	0.005	0.000	0.000	0.000	0.000
82	A	150	VAL	0	-0.067	-0.045	36.153	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	151	ALA	0	0.045	0.004	39.565	0.002	0.002	0.000	0.000	0.000	0.000
84	A	152	ASP	-1	-0.875	-0.929	42.869	-0.045	-0.045	0.000	0.000	0.000	0.000
85	A	153	ALA	0	-0.022	-0.027	44.370	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	154	ASP	-1	-0.903	-0.942	46.122	-0.039	-0.039	0.000	0.000	0.000	0.000
87	A	155	ALA	0	-0.076	-0.033	40.558	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	156	ALA	0	-0.030	-0.015	40.761	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	157	LYS	1	0.908	0.941	39.328	0.055	0.055	0.000	0.000	0.000	0.000
90	A	158	VAL	0	-0.026	0.010	40.498	0.000	0.000	0.000	0.000	0.000	0.000
91	A	159	ALA	0	-0.002	0.005	35.663	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	160	ASP	-1	-0.819	-0.921	35.037	-0.049	-0.049	0.000	0.000	0.000	0.000
93	A	161	LYS	1	0.971	0.954	35.731	0.032	0.032	0.000	0.000	0.000	0.000
94	A	162	ALA	0	-0.041	-0.012	35.984	0.002	0.002	0.000	0.000	0.000	0.000
95	A	163	SER	0	-0.023	-0.010	30.647	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	164	VAL	0	0.035	0.008	31.542	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	165	LYS	1	0.903	0.949	32.551	0.036	0.036	0.000	0.000	0.000	0.000
98	A	166	GLY	0	0.008	0.020	31.992	0.002	0.002	0.000	0.000	0.000	0.000
99	A	167	ILE	0	0.001	-0.008	26.896	0.000	0.000	0.000	0.000	0.000	0.000
100	A	168	ALA	0	-0.002	0.003	28.380	0.000	0.000	0.000	0.000	0.000	0.000
101	A	169	LYS	1	0.924	0.969	30.294	0.030	0.030	0.000	0.000	0.000	0.000
102	A	170	GLY	0	0.030	0.017	27.523	0.003	0.003	0.000	0.000	0.000	0.000
103	A	171	ILE	0	0.001	-0.004	25.299	0.002	0.002	0.000	0.000	0.000	0.000
104	A	172	LYS	1	0.899	0.961	26.942	0.022	0.022	0.000	0.000	0.000	0.000
105	A	173	GLU	-1	-0.842	-0.938	28.227	-0.025	-0.025	0.000	0.000	0.000	0.000
106	A	174	ILE	0	-0.048	-0.023	22.006	0.004	0.004	0.000	0.000	0.000	0.000
107	A	175	VAL	0	-0.027	-0.012	24.989	0.006	0.006	0.000	0.000	0.000	0.000
108	A	176	GLU	-1	-0.920	-0.964	26.491	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	177	ALA	0	-0.103	-0.037	25.339	0.005	0.005	0.000	0.000	0.000	0.000
110	A	178	ALA	0	-0.025	-0.027	22.981	0.007	0.007	0.000	0.000	0.000	0.000
111	A	179	GLY	0	0.027	0.024	25.009	0.006	0.006	0.000	0.000	0.000	0.000
112	A	180	GLY	0	0.043	0.007	28.139	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	181	SER	0	-0.108	-0.074	29.482	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	182	GLU	-1	-0.899	-0.944	25.351	0.024	0.024	0.000	0.000	0.000	0.000
115	A	183	LYS	1	0.995	1.006	22.540	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	184	LEU	0	-0.009	0.025	28.118	0.000	0.000	0.000	0.000	0.000	0.000
117	A	185	LYS	1	0.870	0.940	30.077	0.000	0.000	0.000	0.000	0.000	0.000
118	A	186	ALA	0	-0.002	-0.038	31.693	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	187	VAL	0	-0.043	-0.001	34.136	0.001	0.001	0.000	0.000	0.000	0.000
120	A	188	ALA	0	0.059	0.021	35.310	0.001	0.001	0.000	0.000	0.000	0.000
121	A	189	ALA	0	-0.031	-0.008	37.242	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	190	ALA	0	0.070	0.041	37.615	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	191	LYS	1	0.882	0.937	38.706	0.015	0.015	0.000	0.000	0.000	0.000
124	A	192	GLY	0	0.081	0.033	41.594	0.000	0.000	0.000	0.000	0.000	0.000
125	A	193	GLU	-1	-0.904	-0.943	41.590	-0.021	-0.021	0.000	0.000	0.000	0.000
126	A	194	ASN	0	0.027	0.003	41.375	0.000	0.000	0.000	0.000	0.000	0.000
127	A	195	ASN	0	-0.009	-0.021	38.019	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	196	LYS	1	0.896	0.967	40.568	0.021	0.021	0.000	0.000	0.000	0.000
129	A	197	GLY	0	0.008	0.000	42.788	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	198	ALA	0	0.003	-0.004	37.901	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	199	GLY	0	-0.007	-0.001	39.769	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	200	LYS	1	0.969	0.987	41.816	0.030	0.030	0.000	0.000	0.000	0.000
133	A	201	LEU	0	-0.021	0.002	37.155	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	202	PHE	0	-0.075	-0.043	35.704	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	203	GLY	0	-0.022	0.006	40.714	0.002	0.002	0.000	0.000	0.000	0.000
136	A	204	LYS	1	0.916	0.966	43.150	0.029	0.029	0.000	0.000	0.000	0.000
137	A	205	ALA	0	0.003	-0.015	43.267	0.000	0.000	0.000	0.000	0.000	0.000
138	A	206	GLY	0	0.004	0.015	45.244	0.002	0.002	0.000	0.000	0.000	0.000
139	A	207	ALA	0	0.084	0.009	47.777	0.001	0.001	0.000	0.000	0.000	0.000
140	A	208	ALA	0	-0.058	0.001	51.089	0.000	0.000	0.000	0.000	0.000	0.000
141	A	209	ALA	0	-0.031	0.009	46.024	0.000	0.000	0.000	0.000	0.000	0.000
142	A	210	HIS	0	0.016	-0.022	46.759	0.001	0.001	0.000	0.000	0.000	0.000
143	A	211	GLY	0	-0.013	0.002	43.007	0.000	0.000	0.000	0.000	0.000	0.000
144	A	212	ASP	-1	-0.848	-0.935	43.067	-0.036	-0.036	0.000	0.000	0.000	0.000
145	A	213	SER	0	-0.008	-0.025	40.797	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	214	GLU	-1	-0.909	-0.956	40.401	-0.032	-0.032	0.000	0.000	0.000	0.000
147	A	215	ALA	0	-0.006	-0.007	41.331	0.000	0.000	0.000	0.000	0.000	0.000
148	A	216	ALA	0	0.014	0.002	36.783	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	217	SER	0	-0.006	0.001	36.251	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	218	LYS	1	0.886	0.966	36.995	0.031	0.031	0.000	0.000	0.000	0.000
151	A	219	ALA	0	0.007	-0.004	34.869	0.001	0.001	0.000	0.000	0.000	0.000
152	A	220	ALA	0	0.024	-0.001	32.522	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	221	GLY	0	0.017	0.017	32.672	0.000	0.000	0.000	0.000	0.000	0.000
154	A	222	ALA	0	0.007	0.016	34.391	0.002	0.002	0.000	0.000	0.000	0.000
155	A	223	VAL	0	-0.018	-0.009	28.681	0.001	0.001	0.000	0.000	0.000	0.000
156	A	224	SER	0	-0.129	-0.076	29.855	0.000	0.000	0.000	0.000	0.000	0.000
157	A	225	ALA	0	-0.001	0.000	30.719	0.002	0.002	0.000	0.000	0.000	0.000
158	A	226	VAL	0	0.000	0.023	29.856	0.004	0.004	0.000	0.000	0.000	0.000
159	A	227	SER	0	0.023	0.007	26.225	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	228	GLY	0	0.058	0.015	24.044	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	229	GLU	-1	-0.841	-0.937	23.140	-0.026	-0.026	0.000	0.000	0.000	0.000
162	A	230	GLN	0	0.025	0.013	26.332	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	231	ILE	0	0.010	0.013	27.290	0.000	0.000	0.000	0.000	0.000	0.000
164	A	232	LEU	0	0.015	0.000	23.793	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	233	SER	0	0.001	-0.001	27.667	0.002	0.002	0.000	0.000	0.000	0.000
166	A	234	ALA	0	-0.005	0.001	30.664	0.001	0.001	0.000	0.000	0.000	0.000
167	A	235	ILE	0	-0.016	-0.014	28.150	0.000	0.000	0.000	0.000	0.000	0.000
168	A	236	VAL	0	-0.010	-0.003	29.257	0.001	0.001	0.000	0.000	0.000	0.000
169	A	237	THR	0	0.003	0.002	31.793	0.003	0.003	0.000	0.000	0.000	0.000
170	A	238	ALA	0	-0.016	-0.009	34.698	0.001	0.001	0.000	0.000	0.000	0.000
171	A	239	ALA	0	-0.030	-0.022	33.193	0.000	0.000	0.000	0.000	0.000	0.000
172	A	240	ASP	-1	-0.901	-0.962	35.280	-0.015	-0.015	0.000	0.000	0.000	0.000
173	A	241	ALA	0	-0.073	-0.014	37.978	0.002	0.002	0.000	0.000	0.000	0.000
174	A	242	ALA	0	0.051	0.016	40.709	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	243	GLU	-1	-0.908	-0.964	43.528	-0.020	-0.020	0.000	0.000	0.000	0.000
176	A	244	GLN	0	-0.052	-0.034	37.397	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	245	ASP	-1	-0.879	-0.946	40.393	-0.032	-0.032	0.000	0.000	0.000	0.000
178	A	246	GLY	0	-0.020	-0.007	41.928	0.000	0.000	0.000	0.000	0.000	0.000
179	A	247	LYS	1	0.882	0.945	42.773	0.028	0.028	0.000	0.000	0.000	0.000
180	A	248	LYS	1	0.942	0.998	43.792	0.024	0.024	0.000	0.000	0.000	0.000
181	A	249	PRO	0	-0.003	0.008	43.156	0.001	0.001	0.000	0.000	0.000	0.000
182	A	250	GLU	-1	-0.758	-0.898	44.656	-0.027	-0.027	0.000	0.000	0.000	0.000
183	A	251	GLU	-1	-0.931	-0.966	47.179	-0.021	-0.021	0.000	0.000	0.000	0.000
184	A	252	ALA	0	-0.034	-0.003	42.159	0.001	0.001	0.000	0.000	0.000	0.000
185	A	253	LYS	1	0.929	0.950	43.764	0.019	0.019	0.000	0.000	0.000	0.000
186	A	254	ASN	0	0.017	-0.008	38.990	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	255	PRO	0	0.076	0.022	34.766	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	256	ILE	0	-0.002	0.019	34.762	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	257	ALA	0	-0.027	-0.021	36.863	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	258	ALA	0	-0.008	-0.009	38.630	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	259	ALA	0	-0.011	0.000	34.779	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	260	ILE	0	-0.057	-0.013	36.809	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	261	GLY	0	0.020	0.019	38.655	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	262	ASP	-1	-0.829	-0.914	41.707	-0.028	-0.028	0.000	0.000	0.000	0.000
195	A	263	LYS	1	0.961	0.966	45.293	0.032	0.032	0.000	0.000	0.000	0.000
196	A	264	ASP	-1	-0.935	-0.964	47.258	-0.027	-0.027	0.000	0.000	0.000	0.000
197	A	265	GLY	0	-0.096	-0.035	45.921	0.000	0.000	0.000	0.000	0.000	0.000
198	A	266	GLY	0	0.046	-0.013	46.625	0.002	0.002	0.000	0.000	0.000	0.000
199	A	267	ALA	0	-0.054	-0.030	46.319	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	268	GLU	-1	-0.896	-0.960	44.926	-0.027	-0.027	0.000	0.000	0.000	0.000
201	A	269	PHE	0	-0.022	-0.003	38.952	0.001	0.001	0.000	0.000	0.000	0.000
202	A	270	GLY	0	0.000	-0.015	44.551	0.001	0.001	0.000	0.000	0.000	0.000
203	A	271	GLN	0	-0.040	-0.025	45.543	0.002	0.002	0.000	0.000	0.000	0.000
204	A	272	ASP	-1	-0.915	-0.961	45.504	-0.017	-0.017	0.000	0.000	0.000	0.000
205	A	273	GLU	-1	-0.846	-0.928	42.754	-0.018	-0.018	0.000	0.000	0.000	0.000
206	A	274	MET	0	-0.011	0.039	39.338	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	275	LYS	1	0.918	0.978	41.769	0.022	0.022	0.000	0.000	0.000	0.000
208	A	276	LYS	1	0.762	0.863	38.937	0.021	0.021	0.000	0.000	0.000	0.000
209	A	277	ASP	-1	-0.747	-0.888	35.253	-0.031	-0.031	0.000	0.000	0.000	0.000
210	A	278	ASP	-1	-0.866	-0.930	33.265	-0.027	-0.027	0.000	0.000	0.000	0.000
211	A	279	GLN	0	-0.029	-0.026	33.522	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	280	ILE	0	-0.008	0.007	35.678	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	281	ALA	0	0.021	0.009	30.860	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	282	ALA	0	0.022	0.013	31.050	-0.006	-0.006	0.000	0.000	0.000	0.000
215	A	283	ALA	0	-0.016	-0.006	32.074	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	284	ILE	0	-0.026	-0.010	30.704	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	285	ALA	0	0.022	0.004	27.436	-0.005	-0.005	0.000	0.000	0.000	0.000
218	A	286	LEU	0	-0.007	-0.004	28.706	-0.006	-0.006	0.000	0.000	0.000	0.000
219	A	287	ARG	1	0.827	0.934	30.755	0.048	0.048	0.000	0.000	0.000	0.000
220	A	288	GLY	0	0.044	0.009	29.344	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	289	MET	0	-0.040	-0.003	24.001	-0.007	-0.007	0.000	0.000	0.000	0.000
222	A	290	ALA	0	0.029	0.027	27.711	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	291	LYS	1	0.975	0.983	30.704	0.063	0.063	0.000	0.000	0.000	0.000
224	A	292	ASP	-1	-0.961	-0.983	32.368	-0.056	-0.056	0.000	0.000	0.000	0.000
225	A	293	GLY	0	-0.018	0.005	33.613	0.004	0.004	0.000	0.000	0.000	0.000
226	A	294	LYS	1	0.920	0.964	33.436	0.059	0.059	0.000	0.000	0.000	0.000
227	A	295	PHE	0	-0.020	-0.009	31.941	0.005	0.005	0.000	0.000	0.000	0.000
228	A	296	ALA	0	0.012	0.016	37.161	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	297	VAL	0	-0.030	-0.011	39.852	0.001	0.001	0.000	0.000	0.000	0.000
230	A	298	LYS	1	0.941	0.970	42.620	0.034	0.034	0.000	0.000	0.000	0.000
231	A	299	ASP	-1	-0.842	-0.937	44.950	-0.039	-0.039	0.000	0.000	0.000	0.000
232	A	300	GLY	0	-0.029	-0.008	45.829	0.002	0.002	0.000	0.000	0.000	0.000
233	A	301	GLU	-1	-0.800	-0.918	43.152	-0.041	-0.041	0.000	0.000	0.000	0.000
234	A	302	LYS	1	0.912	0.978	37.943	0.060	0.060	0.000	0.000	0.000	0.000
235	A	303	GLU	-1	-0.869	-0.938	38.816	-0.053	-0.053	0.000	0.000	0.000	0.000
236	A	304	LYS	1	0.865	0.949	39.065	0.038	0.038	0.000	0.000	0.000	0.000
237	A	305	ALA	0	0.006	-0.005	38.612	0.000	0.000	0.000	0.000	0.000	0.000
238	A	306	GLU	-1	-0.952	-0.975	34.047	-0.076	-0.076	0.000	0.000	0.000	0.000
239	A	307	GLY	0	0.012	-0.005	32.548	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	308	ALA	0	0.004	0.009	31.995	-0.004	-0.004	0.000	0.000	0.000	0.000
241	A	309	ILE	0	0.024	0.007	32.924	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	310	LYS	1	0.804	0.889	26.895	0.114	0.114	0.000	0.000	0.000	0.000
243	A	311	GLY	0	0.029	0.012	28.188	-0.007	-0.007	0.000	0.000	0.000	0.000
244	A	312	ALA	0	-0.015	0.004	27.975	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	313	ALA	0	0.048	0.026	28.809	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	314	GLU	-1	-0.829	-0.914	24.539	-0.130	-0.130	0.000	0.000	0.000	0.000
247	A	315	SER	0	-0.024	-0.018	24.165	-0.009	-0.009	0.000	0.000	0.000	0.000
248	A	316	ALA	0	-0.012	-0.002	24.805	0.001	0.001	0.000	0.000	0.000	0.000
249	A	317	VAL	0	-0.004	-0.023	22.416	0.002	0.002	0.000	0.000	0.000	0.000
250	A	318	ARG	1	0.917	0.964	19.768	0.141	0.141	0.000	0.000	0.000	0.000
251	A	319	LYS	1	0.796	0.896	20.471	0.055	0.055	0.000	0.000	0.000	0.000
252	A	320	VAL	0	0.001	0.024	22.396	0.007	0.007	0.000	0.000	0.000	0.000
253	A	321	LEU	0	0.006	-0.010	18.910	0.006	0.006	0.000	0.000	0.000	0.000
254	A	322	GLY	0	0.026	0.027	17.396	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	323	ALA	0	0.020	0.006	18.216	0.013	0.013	0.000	0.000	0.000	0.000
256	A	324	ILE	0	-0.012	0.004	19.337	0.012	0.012	0.000	0.000	0.000	0.000
257	A	325	THR	0	-0.010	0.001	13.744	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	326	GLY	0	-0.023	-0.002	16.262	0.019	0.019	0.000	0.000	0.000	0.000
259	A	327	LEU	0	0.032	0.029	17.783	0.015	0.015	0.000	0.000	0.000	0.000
260	A	328	ILE	0	-0.013	-0.015	16.566	0.012	0.012	0.000	0.000	0.000	0.000
261	A	329	GLY	0	-0.022	-0.015	15.292	0.015	0.015	0.000	0.000	0.000	0.000
262	A	330	ASP	-1	-0.924	-0.965	15.973	0.087	0.087	0.000	0.000	0.000	0.000
263	A	331	ALA	0	0.004	0.002	18.880	0.009	0.009	0.000	0.000	0.000	0.000
264	A	332	VAL	0	-0.009	-0.009	15.712	0.007	0.007	0.000	0.000	0.000	0.000
265	A	333	SER	0	0.010	0.020	16.282	0.011	0.011	0.000	0.000	0.000	0.000
266	A	334	SER	0	-0.021	-0.012	17.714	0.008	0.008	0.000	0.000	0.000	0.000
267	A	335	GLY	0	0.062	0.028	20.858	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	336	LEU	0	-0.015	-0.036	15.696	0.003	0.003	0.000	0.000	0.000	0.000
269	A	337	ARG	1	0.832	0.905	19.764	-0.100	-0.100	0.000	0.000	0.000	0.000
270	A	338	LYS	1	0.899	0.973	21.256	-0.066	-0.066	0.000	0.000	0.000	0.000
271	A	339	VAL	0	-0.031	-0.034	21.647	-0.004	-0.004	0.000	0.000	0.000	0.000
272	A	340	GLY	0	-0.008	-0.005	22.265	0.002	0.002	0.000	0.000	0.000	0.000
273	A	341	ASP	-1	-0.919	-0.928	23.029	0.098	0.098	0.000	0.000	0.000	0.000
274	A	342	SER	0	-0.043	-0.009	26.373	0.000	0.000	0.000	0.000	0.000	0.000
275	A	343	NME	0	-0.001	0.044	25.678	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:51:ACE )