FMO DATABASE

FMODB ID: 22KJR

Calculation Name: 4G1L-A-Xray321

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4G1L

Chain ID: A

ChEMBL ID:

UniProt ID: P11206

Base Structure: X-ray

Registration Date: 2021-09-07

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	341
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-5020749.760681
FMO2-HF: Nuclear repulsion	4892384.58745
FMO2-HF: Total energy	-128365.173231
FMO2-MP2: Total energy	-128742.908229

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:13:ACE )

Summations of interaction energy for fragment #1(A:13: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.
23.416	-4.761	42.925	-5.503	-9.241	-0.088

Interaction energy analysis for fragmet #1(A:13:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.049 / q_NPA : -0.025

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	15	LEU	0	0.032	0.005	3.661	1.122	1.849	-0.014	-0.208	-0.504	0.000
4	A	16	PRO	0	-0.030	-0.004	3.289	0.312	0.584	0.020	-0.089	-0.203	0.000
5	A	17	SER	0	0.065	0.020	5.436	-0.204	-0.204	0.000	0.000	0.000	0.000
6	A	18	SER	0	-0.011	-0.020	5.866	-0.052	-0.052	0.000	0.000	0.000	0.000
7	A	19	ASN	0	-0.034	-0.005	1.910	1.224	-4.189	7.717	-1.528	-0.776	-0.016
8	A	20	LEU	0	0.050	0.031	5.357	0.101	0.119	0.000	-0.003	-0.015	0.000
9	A	21	LEU	0	-0.058	-0.037	8.652	0.077	0.077	0.000	0.000	0.000	0.000
10	A	22	ALA	0	-0.007	-0.012	7.389	0.095	0.095	0.000	0.000	0.000	0.000
11	A	23	PHE	0	-0.025	0.042	9.247	0.008	0.008	0.000	0.000	0.000	0.000
12	A	24	PRO	0	0.049	-0.003	12.029	0.040	0.040	0.000	0.000	0.000	0.000
13	A	25	ILE	0	-0.031	-0.025	10.172	-0.013	-0.013	0.000	0.000	0.000	0.000
14	A	26	VAL	0	0.012	-0.023	7.741	0.044	0.044	0.000	0.000	0.000	0.000
15	A	27	LEU	0	0.015	-0.002	8.033	0.033	0.033	0.000	0.000	0.000	0.000
16	A	28	GLN	0	-0.046	-0.010	10.809	-0.012	-0.012	0.000	0.000	0.000	0.000
17	A	29	ASP	-1	-0.953	-0.997	13.295	-0.080	-0.080	0.000	0.000	0.000	0.000
18	A	30	ILE	0	0.028	0.039	14.905	0.018	0.018	0.000	0.000	0.000	0.000
19	A	31	GLY	0	0.013	0.001	18.120	0.013	0.013	0.000	0.000	0.000	0.000
20	A	32	ASP	-1	-0.810	-0.916	15.506	-0.252	-0.252	0.000	0.000	0.000	0.000
21	A	33	GLY	0	-0.008	0.015	17.097	0.028	0.028	0.000	0.000	0.000	0.000
22	A	34	LYS	1	0.825	0.892	18.820	0.151	0.151	0.000	0.000	0.000	0.000
23	A	35	LYS	1	0.995	1.004	21.486	0.120	0.120	0.000	0.000	0.000	0.000
24	A	36	GLN	0	-0.077	-0.016	18.610	-0.013	-0.013	0.000	0.000	0.000	0.000
25	A	37	ILE	0	0.105	0.021	13.605	0.011	0.011	0.000	0.000	0.000	0.000
26	A	38	ALA	0	-0.041	-0.021	15.702	0.020	0.020	0.000	0.000	0.000	0.000
27	A	39	PRO	0	0.063	0.041	15.211	-0.012	-0.012	0.000	0.000	0.000	0.000
28	A	40	GLN	0	-0.059	-0.042	11.214	-0.028	-0.028	0.000	0.000	0.000	0.000
29	A	41	TYR	0	-0.006	-0.005	15.492	0.024	0.024	0.000	0.000	0.000	0.000
30	A	42	ARG	1	0.873	0.916	11.185	-0.213	-0.213	0.000	0.000	0.000	0.000
31	A	43	ILE	0	0.032	0.015	16.593	0.007	0.007	0.000	0.000	0.000	0.000
32	A	44	GLN	0	-0.071	-0.039	18.179	0.017	0.017	0.000	0.000	0.000	0.000
33	A	45	ARG	1	0.974	0.980	20.009	-0.036	-0.036	0.000	0.000	0.000	0.000
34	A	46	LEU	0	-0.044	-0.018	21.493	0.007	0.007	0.000	0.000	0.000	0.000
35	A	47	ASP	-1	-0.899	-0.965	24.296	0.064	0.064	0.000	0.000	0.000	0.000
36	A	48	SER	0	-0.055	-0.028	25.966	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	49	TRP	0	0.003	0.003	27.830	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	50	THR	0	-0.049	-0.015	30.921	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	51	ASP	-1	-0.896	-0.937	29.659	0.034	0.034	0.000	0.000	0.000	0.000
40	A	52	SER	0	0.052	0.038	32.208	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	53	LYS	1	0.997	0.990	33.398	-0.013	-0.013	0.000	0.000	0.000	0.000
42	A	54	GLU	-1	-0.964	-0.990	35.163	0.027	0.027	0.000	0.000	0.000	0.000
43	A	55	ASP	-1	-0.870	-0.926	30.286	0.047	0.047	0.000	0.000	0.000	0.000
44	A	56	SER	0	-0.088	-0.052	29.241	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	57	VAL	0	0.014	0.009	24.993	0.007	0.007	0.000	0.000	0.000	0.000
46	A	58	PHE	0	-0.005	-0.027	23.583	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	59	ILE	0	0.048	0.031	22.121	0.004	0.004	0.000	0.000	0.000	0.000
48	A	60	THR	0	-0.054	-0.040	17.675	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	61	THR	0	-0.037	-0.028	18.588	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	62	TYR	0	0.011	-0.020	13.809	0.036	0.036	0.000	0.000	0.000	0.000
51	A	63	GLY	0	0.025	-0.003	15.734	-0.028	-0.028	0.000	0.000	0.000	0.000
52	A	64	PHE	0	-0.030	-0.009	12.349	0.015	0.015	0.000	0.000	0.000	0.000
53	A	65	ILE	0	0.020	0.010	17.666	0.003	0.003	0.000	0.000	0.000	0.000
54	A	66	PHE	0	-0.016	-0.029	18.929	-0.011	-0.011	0.000	0.000	0.000	0.000
55	A	67	GLN	0	0.043	0.006	22.511	0.012	0.012	0.000	0.000	0.000	0.000
56	A	68	VAL	0	-0.048	-0.011	25.502	-0.010	-0.010	0.000	0.000	0.000	0.000
57	A	69	NME	0	0.013	0.017	28.631	0.004	0.004	0.000	0.000	0.000	0.000
58	A	81	ACE	0	0.074	0.027	30.219	0.000	0.000	0.000	0.000	0.000	0.000
59	A	82	PRO	0	-0.072	-0.045	25.973	0.007	0.007	0.000	0.000	0.000	0.000
60	A	83	LYS	1	1.035	1.033	28.085	0.043	0.043	0.000	0.000	0.000	0.000
61	A	84	HIS	1	0.852	0.898	24.082	0.058	0.058	0.000	0.000	0.000	0.000
62	A	85	GLU	-1	-0.888	-0.947	21.760	-0.061	-0.061	0.000	0.000	0.000	0.000
63	A	86	LEU	0	-0.036	0.018	15.025	0.012	0.012	0.000	0.000	0.000	0.000
64	A	87	LEU	0	0.025	0.026	19.199	0.001	0.001	0.000	0.000	0.000	0.000
65	A	88	SER	0	0.015	-0.014	16.217	0.010	0.010	0.000	0.000	0.000	0.000
66	A	89	ALA	0	0.012	0.028	12.893	-0.013	-0.013	0.000	0.000	0.000	0.000
67	A	90	ALA	0	-0.006	-0.013	14.946	0.019	0.019	0.000	0.000	0.000	0.000
68	A	91	MET	0	-0.023	-0.014	16.301	0.006	0.006	0.000	0.000	0.000	0.000
69	A	92	LEU	0	0.046	0.029	17.951	0.000	0.000	0.000	0.000	0.000	0.000
70	A	93	CYS	0	-0.061	0.010	21.168	0.000	0.000	0.000	0.000	0.000	0.000
71	A	94	LEU	0	0.081	0.026	22.707	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	95	GLY	0	-0.012	-0.002	25.386	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	96	SER	0	-0.030	-0.033	26.174	0.003	0.003	0.000	0.000	0.000	0.000
74	A	97	VAL	0	0.042	0.024	28.188	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	98	PRO	0	0.038	0.004	30.009	0.003	0.003	0.000	0.000	0.000	0.000
76	A	99	ASN	0	-0.068	-0.009	29.608	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	100	VAL	0	-0.012	-0.017	31.332	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	101	GLY	0	-0.016	-0.005	31.455	0.000	0.000	0.000	0.000	0.000	0.000
79	A	102	ASP	-1	-0.844	-0.924	28.282	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	103	LEU	0	0.001	-0.017	25.009	0.000	0.000	0.000	0.000	0.000	0.000
81	A	104	VAL	0	0.004	-0.007	22.953	0.001	0.001	0.000	0.000	0.000	0.000
82	A	105	GLU	-1	-0.835	-0.918	24.466	-0.032	-0.032	0.000	0.000	0.000	0.000
83	A	106	LEU	0	-0.009	0.009	25.970	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	107	ALA	0	-0.016	-0.023	21.120	0.001	0.001	0.000	0.000	0.000	0.000
85	A	108	ARG	1	0.895	0.944	22.918	0.045	0.045	0.000	0.000	0.000	0.000
86	A	109	ALA	0	0.026	0.012	24.645	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	110	CYS	0	-0.062	-0.041	22.478	0.004	0.004	0.000	0.000	0.000	0.000
88	A	111	LEU	0	-0.037	-0.024	19.700	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	112	THR	0	-0.059	-0.019	23.455	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	113	MET	0	-0.020	-0.006	23.997	0.004	0.004	0.000	0.000	0.000	0.000
91	A	114	VAL	0	-0.017	0.008	26.381	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	115	VAL	0	-0.021	-0.010	25.083	0.006	0.006	0.000	0.000	0.000	0.000
93	A	116	THR	0	0.056	0.030	26.719	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	117	CYS	0	-0.035	-0.023	23.940	0.004	0.004	0.000	0.000	0.000	0.000
95	A	118	LYS	1	1.005	1.018	27.652	-0.018	-0.018	0.000	0.000	0.000	0.000
96	A	119	LYS	1	0.884	0.946	24.897	-0.033	-0.033	0.000	0.000	0.000	0.000
97	A	120	SER	0	-0.032	-0.022	28.953	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	121	ALA	0	0.028	0.006	30.299	0.005	0.005	0.000	0.000	0.000	0.000
99	A	122	THR	0	-0.022	-0.001	32.264	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	123	ASP	-1	-0.889	-0.924	32.563	0.061	0.061	0.000	0.000	0.000	0.000
101	A	124	THR	0	-0.034	-0.027	28.105	0.004	0.004	0.000	0.000	0.000	0.000
102	A	125	GLU	-1	-0.846	-0.940	25.841	0.050	0.050	0.000	0.000	0.000	0.000
103	A	126	ARG	1	0.762	0.848	27.148	-0.050	-0.050	0.000	0.000	0.000	0.000
104	A	127	MET	0	0.022	0.020	23.539	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	128	VAL	0	-0.026	-0.016	26.442	0.004	0.004	0.000	0.000	0.000	0.000
106	A	129	PHE	0	0.007	-0.009	22.138	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	130	SER	0	-0.019	-0.021	27.886	0.002	0.002	0.000	0.000	0.000	0.000
108	A	131	VAL	0	-0.015	-0.012	28.667	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	132	VAL	0	-0.027	-0.011	30.395	0.000	0.000	0.000	0.000	0.000	0.000
110	A	133	GLN	0	0.008	-0.009	31.137	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	134	ALA	0	0.042	0.018	30.103	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	135	PRO	0	0.008	0.028	29.094	0.001	0.001	0.000	0.000	0.000	0.000
113	A	136	GLN	0	0.086	0.025	32.011	0.004	0.004	0.000	0.000	0.000	0.000
114	A	137	VAL	0	0.010	0.006	29.883	0.002	0.002	0.000	0.000	0.000	0.000
115	A	138	LEU	0	-0.001	-0.008	26.888	0.004	0.004	0.000	0.000	0.000	0.000
116	A	139	GLN	0	-0.018	-0.005	30.743	0.005	0.005	0.000	0.000	0.000	0.000
117	A	140	SER	0	0.034	0.029	33.490	0.001	0.001	0.000	0.000	0.000	0.000
118	A	141	CYS	0	-0.090	-0.006	29.114	0.004	0.004	0.000	0.000	0.000	0.000
119	A	142	ARG	1	0.956	0.966	30.636	-0.036	-0.036	0.000	0.000	0.000	0.000
120	A	143	VAL	0	0.005	0.011	26.872	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	144	VAL	0	0.006	-0.013	28.939	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	145	ALA	0	-0.016	0.005	31.396	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	146	ASN	0	-0.009	-0.015	33.309	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	147	LYS	1	0.973	1.000	33.159	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	148	TYR	0	-0.019	-0.006	31.160	0.000	0.000	0.000	0.000	0.000	0.000
126	A	149	SER	0	0.015	0.012	26.709	0.004	0.004	0.000	0.000	0.000	0.000
127	A	150	SER	0	0.035	0.044	28.654	0.000	0.000	0.000	0.000	0.000	0.000
128	A	151	VAL	0	0.010	0.033	23.786	0.004	0.004	0.000	0.000	0.000	0.000
129	A	152	ASN	0	0.046	0.013	24.141	0.002	0.002	0.000	0.000	0.000	0.000
130	A	153	ALA	0	0.106	0.036	23.271	0.008	0.008	0.000	0.000	0.000	0.000
131	A	154	VAL	0	0.046	0.024	20.233	0.008	0.008	0.000	0.000	0.000	0.000
132	A	155	LYS	1	0.860	0.943	19.293	-0.097	-0.097	0.000	0.000	0.000	0.000
133	A	156	HIS	0	-0.060	-0.025	18.856	0.017	0.017	0.000	0.000	0.000	0.000
134	A	157	VAL	0	0.044	0.030	18.241	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	158	LYS	1	0.889	0.951	10.390	-0.308	-0.308	0.000	0.000	0.000	0.000
136	A	159	ALA	0	0.003	-0.005	15.574	0.021	0.021	0.000	0.000	0.000	0.000
137	A	160	PRO	0	-0.004	-0.005	17.997	-0.018	-0.018	0.000	0.000	0.000	0.000
138	A	161	GLU	-1	-0.847	-0.919	19.422	0.076	0.076	0.000	0.000	0.000	0.000
139	A	162	LYS	1	0.959	0.985	17.926	0.011	0.011	0.000	0.000	0.000	0.000
140	A	163	ILE	0	-0.072	-0.027	20.625	-0.010	-0.010	0.000	0.000	0.000	0.000
141	A	164	PRO	0	0.046	0.026	24.139	0.005	0.005	0.000	0.000	0.000	0.000
142	A	165	GLY	0	-0.015	-0.006	27.816	0.002	0.002	0.000	0.000	0.000	0.000
143	A	166	SER	0	-0.041	-0.024	30.622	0.000	0.000	0.000	0.000	0.000	0.000
144	A	167	GLY	0	0.099	0.056	30.478	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	168	THR	0	-0.020	-0.013	30.746	0.004	0.004	0.000	0.000	0.000	0.000
146	A	169	LEU	0	-0.020	-0.006	25.097	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	170	GLU	-1	-0.912	-0.967	25.347	-0.028	-0.028	0.000	0.000	0.000	0.000
148	A	171	TYR	0	-0.047	-0.027	18.558	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	172	LYS	1	0.917	0.984	17.032	0.106	0.106	0.000	0.000	0.000	0.000
150	A	173	VAL	0	0.023	0.009	19.074	0.000	0.000	0.000	0.000	0.000	0.000
151	A	174	ASN	0	-0.046	-0.047	13.705	-0.010	-0.010	0.000	0.000	0.000	0.000
152	A	175	PHE	0	0.000	0.025	10.747	-0.008	-0.008	0.000	0.000	0.000	0.000
153	A	176	VAL	0	0.028	0.018	15.503	0.019	0.019	0.000	0.000	0.000	0.000
154	A	177	SER	0	0.024	0.019	15.571	0.001	0.001	0.000	0.000	0.000	0.000
155	A	178	LEU	0	-0.022	0.001	17.592	0.005	0.005	0.000	0.000	0.000	0.000
156	A	179	THR	0	-0.037	-0.059	19.754	0.004	0.004	0.000	0.000	0.000	0.000
157	A	180	VAL	0	0.014	0.022	22.005	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	181	VAL	0	-0.039	-0.032	25.429	0.008	0.008	0.000	0.000	0.000	0.000
159	A	182	PRO	0	0.080	0.048	27.259	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	183	ARG	1	1.087	1.045	30.660	-0.036	-0.036	0.000	0.000	0.000	0.000
161	A	184	LYS	1	0.843	0.914	28.933	-0.073	-0.073	0.000	0.000	0.000	0.000
162	A	185	ASP	-1	-0.899	-0.948	30.208	0.060	0.060	0.000	0.000	0.000	0.000
163	A	186	VAL	0	-0.049	-0.019	25.970	0.002	0.002	0.000	0.000	0.000	0.000
164	A	187	TYR	0	-0.053	-0.040	27.654	0.007	0.007	0.000	0.000	0.000	0.000
165	A	188	LYS	1	0.944	0.978	26.361	-0.083	-0.083	0.000	0.000	0.000	0.000
166	A	189	ILE	0	0.018	0.017	29.011	-0.007	-0.007	0.000	0.000	0.000	0.000
167	A	190	PRO	0	0.018	0.017	30.686	0.004	0.004	0.000	0.000	0.000	0.000
168	A	191	THR	0	0.048	-0.014	30.304	0.002	0.002	0.000	0.000	0.000	0.000
169	A	192	ALA	0	0.001	0.002	32.165	0.002	0.002	0.000	0.000	0.000	0.000
170	A	193	ALA	0	0.052	0.026	34.948	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	194	LEU	0	-0.022	-0.005	28.213	0.001	0.001	0.000	0.000	0.000	0.000
172	A	195	LYS	1	0.923	0.955	32.192	-0.073	-0.073	0.000	0.000	0.000	0.000
173	A	196	VAL	0	-0.021	0.014	34.757	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	197	SER	0	-0.034	-0.019	36.940	0.003	0.003	0.000	0.000	0.000	0.000
175	A	198	GLY	0	0.046	0.009	39.170	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	199	SER	0	0.002	-0.001	41.571	0.002	0.002	0.000	0.000	0.000	0.000
177	A	200	SER	0	-0.016	0.000	43.862	0.000	0.000	0.000	0.000	0.000	0.000
178	A	201	LEU	0	-0.032	-0.020	39.734	0.000	0.000	0.000	0.000	0.000	0.000
179	A	202	TYR	0	-0.011	-0.001	36.818	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	203	ASN	0	0.035	0.030	31.295	0.001	0.001	0.000	0.000	0.000	0.000
181	A	204	LEU	0	-0.015	-0.024	31.223	0.000	0.000	0.000	0.000	0.000	0.000
182	A	205	ALA	0	0.063	0.032	27.875	0.003	0.003	0.000	0.000	0.000	0.000
183	A	206	LEU	0	-0.025	-0.007	23.974	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	207	ASN	0	0.031	0.029	21.946	0.025	0.025	0.000	0.000	0.000	0.000
185	A	208	VAL	0	-0.010	-0.010	17.475	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	209	THR	0	0.012	0.012	16.310	0.019	0.019	0.000	0.000	0.000	0.000
187	A	210	ILE	0	-0.052	-0.048	11.282	-0.032	-0.032	0.000	0.000	0.000	0.000
188	A	211	ASP	-1	-0.813	-0.908	9.855	0.588	0.588	0.000	0.000	0.000	0.000
189	A	212	VAL	0	-0.065	-0.047	5.678	-0.058	-0.058	0.000	0.000	0.000	0.000
190	A	213	GLU	-1	-0.845	-0.926	2.085	0.583	0.986	4.540	-3.008	-1.935	-0.023
191	A	214	VAL	0	0.005	-0.028	1.907	9.358	-0.679	25.311	-12.747	-2.526	-0.023
192	A	215	ASP	-1	-0.816	-0.900	2.221	9.827	-5.285	2.559	13.775	-1.221	-0.012
193	A	216	PRO	0	-0.024	-0.022	4.275	0.229	0.372	0.003	-0.020	-0.126	0.000
194	A	217	LYS	1	0.952	0.977	7.685	0.348	0.348	0.000	0.000	0.000	0.000
195	A	218	SER	0	-0.011	0.010	5.122	-0.070	-0.070	0.000	0.000	0.000	0.000
196	A	219	PRO	0	0.019	0.007	7.105	0.160	0.160	0.000	0.000	0.000	0.000
197	A	220	LEU	0	-0.019	-0.028	6.093	0.052	0.052	0.000	0.000	0.000	0.000
198	A	221	VAL	0	-0.027	-0.002	7.306	0.089	0.089	0.000	0.000	0.000	0.000
199	A	222	LYS	1	0.932	0.968	8.684	-0.187	-0.187	0.000	0.000	0.000	0.000
200	A	223	SER	0	-0.057	-0.011	11.588	-0.033	-0.033	0.000	0.000	0.000	0.000
201	A	224	LEU	0	-0.039	-0.006	7.914	0.024	0.024	0.000	0.000	0.000	0.000
202	A	225	SER	0	0.029	0.013	12.346	-0.069	-0.069	0.000	0.000	0.000	0.000
203	A	226	LYS	1	0.931	0.964	12.551	-0.162	-0.162	0.000	0.000	0.000	0.000
204	A	227	SER	0	-0.046	-0.014	13.470	-0.060	-0.060	0.000	0.000	0.000	0.000
205	A	228	ASP	-1	-0.842	-0.939	14.277	0.178	0.178	0.000	0.000	0.000	0.000
206	A	229	SER	0	-0.051	-0.028	14.009	-0.014	-0.014	0.000	0.000	0.000	0.000
207	A	230	GLY	0	0.020	0.020	10.174	0.047	0.047	0.000	0.000	0.000	0.000
208	A	231	TYR	0	0.019	0.010	7.420	-0.103	-0.103	0.000	0.000	0.000	0.000
209	A	232	TYR	0	-0.002	-0.002	9.486	0.088	0.088	0.000	0.000	0.000	0.000
210	A	233	ALA	0	0.015	0.013	11.581	-0.045	-0.045	0.000	0.000	0.000	0.000
211	A	234	ASN	0	-0.001	-0.009	13.520	-0.053	-0.053	0.000	0.000	0.000	0.000
212	A	235	LEU	0	-0.006	-0.008	17.264	0.001	0.001	0.000	0.000	0.000	0.000
213	A	236	PHE	0	0.016	0.017	19.306	-0.008	-0.008	0.000	0.000	0.000	0.000
214	A	237	LEU	0	-0.023	-0.013	22.255	-0.005	-0.005	0.000	0.000	0.000	0.000
215	A	238	HIS	0	-0.028	-0.015	24.761	-0.010	-0.010	0.000	0.000	0.000	0.000
216	A	239	ILE	0	-0.042	-0.041	25.446	0.000	0.000	0.000	0.000	0.000	0.000
217	A	240	GLY	0	0.037	0.013	29.293	-0.006	-0.006	0.000	0.000	0.000	0.000
218	A	241	LEU	0	0.013	0.025	33.079	0.001	0.001	0.000	0.000	0.000	0.000
219	A	242	MET	0	-0.077	-0.029	36.441	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	243	SER	0	0.041	0.014	39.109	0.000	0.000	0.000	0.000	0.000	0.000
221	A	244	THR	0	0.022	0.027	42.241	0.000	0.000	0.000	0.000	0.000	0.000
222	A	245	VAL	0	-0.038	-0.028	43.839	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	246	ASP	-1	-0.914	-0.954	47.232	0.044	0.044	0.000	0.000	0.000	0.000
224	A	247	LYS	1	0.878	0.926	48.647	-0.042	-0.042	0.000	0.000	0.000	0.000
225	A	248	LYS	1	0.995	1.001	51.591	-0.035	-0.035	0.000	0.000	0.000	0.000
226	A	249	GLY	0	0.087	0.052	52.470	0.000	0.000	0.000	0.000	0.000	0.000
227	A	250	LYS	1	0.988	0.992	50.127	-0.038	-0.038	0.000	0.000	0.000	0.000
228	A	251	LYS	1	1.011	0.972	45.369	-0.052	-0.052	0.000	0.000	0.000	0.000
229	A	252	VAL	0	-0.100	-0.015	43.285	0.000	0.000	0.000	0.000	0.000	0.000
230	A	253	THR	0	0.018	0.010	44.455	0.002	0.002	0.000	0.000	0.000	0.000
231	A	254	PHE	0	0.151	0.052	39.031	0.001	0.001	0.000	0.000	0.000	0.000
232	A	255	ASP	-1	-0.764	-0.858	40.072	0.057	0.057	0.000	0.000	0.000	0.000
233	A	256	LYS	1	0.842	0.906	41.042	-0.043	-0.043	0.000	0.000	0.000	0.000
234	A	257	LEU	0	-0.048	-0.028	38.373	0.000	0.000	0.000	0.000	0.000	0.000
235	A	258	GLU	-1	-0.750	-0.884	36.126	0.077	0.077	0.000	0.000	0.000	0.000
236	A	259	ARG	1	0.921	0.960	36.810	-0.049	-0.049	0.000	0.000	0.000	0.000
237	A	260	LYS	1	0.811	0.897	38.491	-0.057	-0.057	0.000	0.000	0.000	0.000
238	A	261	ILE	0	0.065	0.047	32.412	0.000	0.000	0.000	0.000	0.000	0.000
239	A	262	ARG	1	0.991	0.988	33.885	-0.065	-0.065	0.000	0.000	0.000	0.000
240	A	263	ARG	1	0.913	0.965	34.633	-0.057	-0.057	0.000	0.000	0.000	0.000
241	A	264	LEU	0	-0.023	0.008	32.609	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	265	ASP	-1	-0.900	-0.952	32.030	0.083	0.083	0.000	0.000	0.000	0.000
243	A	266	LEU	0	0.005	-0.010	27.763	0.001	0.001	0.000	0.000	0.000	0.000
244	A	267	SER	0	-0.065	-0.065	24.647	0.000	0.000	0.000	0.000	0.000	0.000
245	A	268	VAL	0	0.022	0.014	20.813	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	269	GLY	0	-0.005	-0.017	19.053	0.008	0.008	0.000	0.000	0.000	0.000
247	A	270	LEU	0	0.009	-0.014	12.748	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	271	SER	0	0.104	0.030	16.731	-0.022	-0.022	0.000	0.000	0.000	0.000
249	A	272	ASP	-1	-0.768	-0.860	15.654	0.195	0.195	0.000	0.000	0.000	0.000
250	A	273	VAL	0	0.017	0.028	17.506	-0.026	-0.026	0.000	0.000	0.000	0.000
251	A	274	LEU	0	-0.035	-0.018	20.999	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	275	GLY	0	0.080	0.043	17.478	0.004	0.004	0.000	0.000	0.000	0.000
253	A	276	PRO	0	-0.027	-0.004	13.996	-0.008	-0.008	0.000	0.000	0.000	0.000
254	A	277	SER	0	0.003	-0.006	16.106	-0.020	-0.020	0.000	0.000	0.000	0.000
255	A	278	VAL	0	-0.015	-0.009	18.091	0.021	0.021	0.000	0.000	0.000	0.000
256	A	279	LEU	0	-0.011	0.007	20.158	-0.022	-0.022	0.000	0.000	0.000	0.000
257	A	280	VAL	0	0.003	0.000	22.675	0.008	0.008	0.000	0.000	0.000	0.000
258	A	281	LYS	1	0.965	0.967	25.519	-0.090	-0.090	0.000	0.000	0.000	0.000
259	A	282	ALA	0	-0.016	0.010	28.178	0.003	0.003	0.000	0.000	0.000	0.000
260	A	283	ARG	1	0.844	0.923	27.026	-0.098	-0.098	0.000	0.000	0.000	0.000
261	A	284	GLY	0	0.082	0.061	33.060	-0.006	-0.006	0.000	0.000	0.000	0.000
262	A	285	ALA	0	-0.022	-0.024	36.008	0.002	0.002	0.000	0.000	0.000	0.000
263	A	286	ARG	1	0.967	0.993	34.698	-0.064	-0.064	0.000	0.000	0.000	0.000
264	A	287	THR	0	-0.046	-0.032	38.189	-0.004	-0.004	0.000	0.000	0.000	0.000
265	A	288	ARG	1	1.009	0.981	40.018	-0.043	-0.043	0.000	0.000	0.000	0.000
266	A	289	LEU	0	0.027	0.018	39.854	0.000	0.000	0.000	0.000	0.000	0.000
267	A	290	LEU	0	0.057	0.019	33.924	0.002	0.002	0.000	0.000	0.000	0.000
268	A	291	ALA	0	-0.067	-0.023	35.748	0.003	0.003	0.000	0.000	0.000	0.000
269	A	292	PRO	0	0.056	0.031	36.845	0.001	0.001	0.000	0.000	0.000	0.000
270	A	293	PHE	0	-0.009	0.019	32.248	0.001	0.001	0.000	0.000	0.000	0.000
271	A	294	PHE	0	-0.023	-0.012	29.570	0.008	0.008	0.000	0.000	0.000	0.000
272	A	295	SER	0	0.063	0.043	31.671	-0.007	-0.007	0.000	0.000	0.000	0.000
273	A	296	SER	0	0.020	-0.004	34.071	0.001	0.001	0.000	0.000	0.000	0.000
274	A	297	SER	0	-0.007	0.005	33.079	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	298	GLY	0	-0.045	-0.037	32.934	0.002	0.002	0.000	0.000	0.000	0.000
276	A	299	THR	0	0.010	0.006	28.050	0.003	0.003	0.000	0.000	0.000	0.000
277	A	300	ALA	0	0.039	0.027	27.686	-0.006	-0.006	0.000	0.000	0.000	0.000
278	A	301	CYS	0	-0.027	0.012	23.778	0.015	0.015	0.000	0.000	0.000	0.000
279	A	302	TYR	0	0.042	0.003	23.059	-0.009	-0.009	0.000	0.000	0.000	0.000
280	A	303	PRO	0	0.042	0.018	20.974	0.021	0.021	0.000	0.000	0.000	0.000
281	A	304	ILE	0	0.048	0.023	15.663	-0.005	-0.005	0.000	0.000	0.000	0.000
282	A	305	SER	0	-0.022	-0.006	18.799	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	306	ASN	0	-0.031	-0.027	19.876	-0.015	-0.015	0.000	0.000	0.000	0.000
284	A	307	ALA	0	-0.040	0.004	20.954	-0.004	-0.004	0.000	0.000	0.000	0.000
285	A	308	SER	0	0.016	-0.013	17.890	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	309	PRO	0	0.059	0.021	17.611	0.033	0.033	0.000	0.000	0.000	0.000
287	A	310	GLN	0	0.046	0.014	15.121	0.026	0.026	0.000	0.000	0.000	0.000
288	A	311	VAL	0	0.031	0.030	13.216	0.062	0.062	0.000	0.000	0.000	0.000
289	A	312	ALA	0	-0.009	-0.014	12.726	0.062	0.062	0.000	0.000	0.000	0.000
290	A	313	LYS	1	0.837	0.910	12.969	-0.151	-0.151	0.000	0.000	0.000	0.000
291	A	314	ILE	0	-0.005	0.010	7.652	0.027	0.027	0.000	0.000	0.000	0.000
292	A	315	LEU	0	0.000	-0.020	8.195	0.183	0.183	0.000	0.000	0.000	0.000
293	A	316	TRP	0	-0.068	-0.007	9.930	-0.057	-0.057	0.000	0.000	0.000	0.000
294	A	317	SER	0	-0.052	-0.004	6.675	0.001	0.001	0.000	0.000	0.000	0.000
295	A	318	GLN	0	0.018	0.012	2.424	1.747	2.593	2.789	-1.660	-1.975	-0.014
296	A	319	THR	0	-0.047	-0.003	4.340	-0.675	-0.699	0.000	-0.015	0.040	0.000
297	A	320	ALA	0	0.071	0.027	6.385	0.408	0.408	0.000	0.000	0.000	0.000
298	A	321	ARG	1	0.861	0.926	9.185	-0.541	-0.541	0.000	0.000	0.000	0.000
299	A	322	LEU	0	-0.027	-0.014	12.506	0.028	0.028	0.000	0.000	0.000	0.000
300	A	323	ARG	1	0.992	1.030	14.329	-0.334	-0.334	0.000	0.000	0.000	0.000
301	A	324	SER	0	-0.052	-0.036	15.871	-0.051	-0.051	0.000	0.000	0.000	0.000
302	A	325	VAL	0	0.001	-0.006	19.485	0.018	0.018	0.000	0.000	0.000	0.000
303	A	326	LYS	1	0.960	0.990	22.046	-0.187	-0.187	0.000	0.000	0.000	0.000
304	A	327	VAL	0	-0.017	-0.011	25.294	0.004	0.004	0.000	0.000	0.000	0.000
305	A	328	ILE	0	0.005	0.005	27.085	-0.005	-0.005	0.000	0.000	0.000	0.000
306	A	329	ILE	0	-0.049	-0.012	29.896	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	330	GLN	0	0.018	0.000	30.296	0.000	0.000	0.000	0.000	0.000	0.000
308	A	331	ALA	0	0.019	0.008	34.461	-0.004	-0.004	0.000	0.000	0.000	0.000
309	A	332	GLY	0	0.031	0.010	36.201	0.004	0.004	0.000	0.000	0.000	0.000
310	A	333	THR	0	0.008	-0.003	38.210	-0.003	-0.003	0.000	0.000	0.000	0.000
311	A	334	GLN	0	0.087	0.034	31.620	0.000	0.000	0.000	0.000	0.000	0.000
312	A	335	ARG	1	0.977	0.997	36.265	-0.053	-0.053	0.000	0.000	0.000	0.000
313	A	336	ALA	0	-0.006	-0.008	39.378	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	337	VAL	0	-0.016	-0.015	32.589	0.000	0.000	0.000	0.000	0.000	0.000
315	A	338	ALA	0	0.008	0.006	35.552	0.002	0.002	0.000	0.000	0.000	0.000
316	A	339	VAL	0	-0.011	0.004	36.552	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	340	THR	0	-0.110	-0.051	37.416	-0.003	-0.003	0.000	0.000	0.000	0.000
318	A	341	ALA	0	0.041	0.026	35.302	0.004	0.004	0.000	0.000	0.000	0.000
319	A	342	ASP	-1	-0.861	-0.923	30.764	0.105	0.105	0.000	0.000	0.000	0.000
320	A	343	HIS	0	-0.054	-0.030	33.577	-0.003	-0.003	0.000	0.000	0.000	0.000
321	A	344	GLU	-1	-0.915	-0.975	27.655	0.131	0.131	0.000	0.000	0.000	0.000
322	A	345	VAL	0	0.018	0.000	30.698	-0.006	-0.006	0.000	0.000	0.000	0.000
323	A	346	THR	0	-0.035	-0.006	29.268	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	347	SER	0	-0.044	-0.019	24.685	0.009	0.009	0.000	0.000	0.000	0.000
325	A	348	THR	0	0.003	-0.006	24.411	-0.008	-0.008	0.000	0.000	0.000	0.000
326	A	349	LYS	1	0.930	0.965	24.477	-0.086	-0.086	0.000	0.000	0.000	0.000
327	A	350	ILE	0	0.048	0.019	18.319	0.008	0.008	0.000	0.000	0.000	0.000
328	A	351	GLU	-1	-0.915	-0.938	21.619	0.104	0.104	0.000	0.000	0.000	0.000
329	A	352	LYS	1	0.993	0.983	19.604	-0.087	-0.087	0.000	0.000	0.000	0.000
330	A	353	ARG	1	0.925	1.038	14.864	-0.267	-0.267	0.000	0.000	0.000	0.000
331	A	354	HIS	0	-0.134	-0.096	12.121	0.037	0.037	0.000	0.000	0.000	0.000
332	A	355	THR	0	0.110	0.103	9.117	0.106	0.106	0.000	0.000	0.000	0.000
333	A	356	ILE	0	-0.116	-0.028	11.905	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	357	ALA	0	0.069	0.002	13.586	-0.012	-0.012	0.000	0.000	0.000	0.000
335	A	358	LYS	1	0.966	0.973	10.970	0.045	0.045	0.000	0.000	0.000	0.000
336	A	359	TYR	0	0.004	-0.002	9.570	-0.017	-0.017	0.000	0.000	0.000	0.000
337	A	360	ASN	0	-0.013	-0.012	12.497	-0.068	-0.068	0.000	0.000	0.000	0.000
338	A	361	PRO	0	0.009	0.001	14.500	0.010	0.010	0.000	0.000	0.000	0.000
339	A	362	PHE	0	0.048	0.041	17.080	0.014	0.014	0.000	0.000	0.000	0.000
340	A	363	LYS	1	0.930	0.955	19.143	0.119	0.119	0.000	0.000	0.000	0.000
341	A	364	NME	0	0.086	0.059	23.313	0.007	0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:13:ACE )