FMO DATABASE

FMODB ID: LNKR9

Calculation Name: 1EG3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1EG3

Chain ID: A

ChEMBL ID:

UniProt ID: P11532

Base Structure: X-ray

Registration Date: 2023-09-24

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	-3621844.860903
FMO2-HF: Nuclear repulsion	3515825.766105
FMO2-HF: Total energy	-106019.094798
FMO2-MP2: Total energy	-106322.952843

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:47:PRO)

Summations of interaction energy for fragment #1(A:47:PRO)

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.
0.983	4.924	9.767	-4.195	-9.512	-0.001

Interaction energy analysis for fragmet #1(A:47:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.078 / q_NPA : 0.040

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	49	SER	0	0.007	0.005	3.412	-3.023	0.004	0.016	-1.416	-1.627	0.003
4	A	50	GLN	0	0.059	0.014	2.430	-0.815	1.132	0.615	-0.725	-1.838	0.000
5	A	51	HIS	0	0.002	0.002	4.361	0.251	0.548	0.000	-0.040	-0.257	0.000
6	A	52	PHE	0	0.003	0.010	7.498	0.270	0.270	0.000	0.000	0.000	0.000
7	A	53	LEU	0	0.009	-0.004	6.854	0.218	0.218	0.000	0.000	0.000	0.000
8	A	54	SER	0	-0.058	-0.015	7.927	0.223	0.223	0.000	0.000	0.000	0.000
9	A	55	THR	0	0.013	0.001	9.264	0.151	0.151	0.000	0.000	0.000	0.000
10	A	56	SER	0	-0.088	-0.028	11.496	0.094	0.094	0.000	0.000	0.000	0.000
11	A	57	VAL	0	-0.031	-0.016	12.610	0.082	0.082	0.000	0.000	0.000	0.000
12	A	58	GLN	0	0.044	0.010	14.631	-0.016	-0.016	0.000	0.000	0.000	0.000
13	A	59	GLY	0	-0.009	0.001	16.996	0.024	0.024	0.000	0.000	0.000	0.000
14	A	60	PRO	0	0.042	0.025	18.816	-0.022	-0.022	0.000	0.000	0.000	0.000
15	A	61	TRP	0	-0.024	-0.023	15.153	0.004	0.004	0.000	0.000	0.000	0.000
16	A	62	GLU	-1	-0.865	-0.923	10.740	-0.592	-0.592	0.000	0.000	0.000	0.000
17	A	63	ARG	1	0.817	0.910	5.160	1.192	1.192	0.000	0.000	0.000	0.000
18	A	64	ALA	0	0.014	0.010	6.539	-0.162	-0.162	0.000	0.000	0.000	0.000
19	A	65	ILE	0	-0.031	-0.019	2.114	-0.450	-0.959	3.287	-0.623	-2.154	0.001
20	A	66	SER	0	-0.024	-0.004	5.270	0.148	0.177	-0.001	-0.003	-0.025	0.000
21	A	67	PRO	0	0.047	0.001	5.527	0.104	0.104	0.000	0.000	0.000	0.000
22	A	68	ASN	0	-0.036	-0.007	7.404	0.377	0.377	0.000	0.000	0.000	0.000
23	A	69	LYN	0	0.006	-0.018	2.085	3.954	3.045	5.851	-1.387	-3.555	-0.005
24	A	70	VAL	0	-0.032	-0.004	5.281	-0.375	-0.316	-0.001	-0.001	-0.056	0.000
25	A	71	PRO	0	-0.007	-0.004	7.159	-0.026	-0.026	0.000	0.000	0.000	0.000
26	A	72	TYR	0	-0.008	-0.010	8.019	0.123	0.123	0.000	0.000	0.000	0.000
27	A	73	TYR	0	-0.037	-0.053	9.875	-0.106	-0.106	0.000	0.000	0.000	0.000
28	A	74	ILE	0	0.019	0.004	11.480	0.068	0.068	0.000	0.000	0.000	0.000
29	A	75	ASN	0	-0.003	-0.003	14.394	-0.026	-0.026	0.000	0.000	0.000	0.000
30	A	76	HIS	0	0.026	-0.009	14.533	0.066	0.066	0.000	0.000	0.000	0.000
31	A	77	GLU	-1	-0.978	-0.985	19.260	-0.156	-0.156	0.000	0.000	0.000	0.000
32	A	78	THR	0	-0.054	-0.029	21.987	0.011	0.011	0.000	0.000	0.000	0.000
33	A	79	GLN	0	-0.017	0.000	20.222	0.022	0.022	0.000	0.000	0.000	0.000
34	A	80	THR	0	-0.026	-0.009	19.712	0.015	0.015	0.000	0.000	0.000	0.000
35	A	81	THR	0	-0.006	-0.002	14.602	-0.035	-0.035	0.000	0.000	0.000	0.000
36	A	82	CYS	0	-0.035	0.008	15.308	0.040	0.040	0.000	0.000	0.000	0.000
37	A	83	TRP	0	0.013	-0.002	10.307	-0.037	-0.037	0.000	0.000	0.000	0.000
38	A	84	ASP	-1	-0.847	-0.930	13.827	-0.138	-0.138	0.000	0.000	0.000	0.000
39	A	85	HIS	0	0.023	-0.001	13.037	0.032	0.032	0.000	0.000	0.000	0.000
40	A	86	PRO	0	0.020	0.011	15.067	0.038	0.038	0.000	0.000	0.000	0.000
41	A	87	LYS	1	0.999	0.985	17.911	0.256	0.256	0.000	0.000	0.000	0.000
42	A	88	MET	0	-0.035	-0.001	17.399	0.029	0.029	0.000	0.000	0.000	0.000
43	A	89	THR	0	-0.008	0.017	19.266	0.028	0.028	0.000	0.000	0.000	0.000
44	A	90	GLU	-1	-0.942	-0.973	21.481	-0.141	-0.141	0.000	0.000	0.000	0.000
45	A	91	LEU	0	0.005	0.002	22.610	0.016	0.016	0.000	0.000	0.000	0.000
46	A	92	TYR	0	0.040	-0.002	19.991	0.012	0.012	0.000	0.000	0.000	0.000
47	A	93	GLN	0	-0.011	-0.004	25.263	0.008	0.008	0.000	0.000	0.000	0.000
48	A	94	SER	0	-0.003	0.006	27.457	0.009	0.009	0.000	0.000	0.000	0.000
49	A	95	LEU	0	-0.012	-0.006	26.841	0.008	0.008	0.000	0.000	0.000	0.000
50	A	96	ALA	0	0.001	0.003	30.374	0.007	0.007	0.000	0.000	0.000	0.000
51	A	97	ASP	-1	-0.880	-0.924	32.842	-0.062	-0.062	0.000	0.000	0.000	0.000
52	A	98	LEU	0	0.017	0.012	32.351	0.003	0.003	0.000	0.000	0.000	0.000
53	A	99	ASN	0	0.010	-0.014	33.602	0.005	0.005	0.000	0.000	0.000	0.000
54	A	100	ASN	0	-0.010	0.008	36.903	0.002	0.002	0.000	0.000	0.000	0.000
55	A	101	VAL	0	-0.055	-0.019	37.853	0.002	0.002	0.000	0.000	0.000	0.000
56	A	102	ARG	1	0.983	0.985	40.436	0.031	0.031	0.000	0.000	0.000	0.000
57	A	103	PHE	0	0.018	0.008	42.169	0.002	0.002	0.000	0.000	0.000	0.000
58	A	104	SER	0	0.083	0.017	38.257	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	105	ALA	0	0.029	0.023	37.069	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	106	TYR	0	0.043	0.014	36.741	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	107	ARG	1	0.797	0.897	35.188	0.023	0.023	0.000	0.000	0.000	0.000
62	A	108	THR	0	0.020	0.002	31.636	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	109	ALA	0	0.017	0.018	32.020	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	110	MET	0	-0.017	-0.011	32.643	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	111	LYS	1	0.838	0.919	29.700	0.036	0.036	0.000	0.000	0.000	0.000
66	A	112	LEU	0	0.020	0.007	26.937	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	113	ARG	1	0.876	0.904	28.016	0.056	0.056	0.000	0.000	0.000	0.000
68	A	114	ARG	1	0.813	0.890	27.952	0.068	0.068	0.000	0.000	0.000	0.000
69	A	115	LEU	0	0.020	0.017	22.618	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	116	GLN	0	0.003	-0.007	24.052	-0.010	-0.010	0.000	0.000	0.000	0.000
71	A	117	LYS	1	0.871	0.926	24.936	0.070	0.070	0.000	0.000	0.000	0.000
72	A	118	ALA	0	-0.006	0.021	23.194	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	119	LEU	0	-0.026	-0.012	19.268	-0.018	-0.018	0.000	0.000	0.000	0.000
74	A	120	CYS	0	0.040	0.041	21.257	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	121	LEU	0	0.003	-0.002	20.593	0.008	0.008	0.000	0.000	0.000	0.000
76	A	122	ASP	-1	-0.918	-0.976	24.246	-0.080	-0.080	0.000	0.000	0.000	0.000
77	A	123	LEU	0	0.010	0.008	25.215	0.008	0.008	0.000	0.000	0.000	0.000
78	A	124	LEU	0	0.018	0.025	22.226	0.003	0.003	0.000	0.000	0.000	0.000
79	A	125	SER	0	0.000	-0.006	26.053	0.009	0.009	0.000	0.000	0.000	0.000
80	A	126	LEU	0	0.057	0.013	27.055	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	127	SER	0	-0.008	0.001	27.728	0.004	0.004	0.000	0.000	0.000	0.000
82	A	128	ALA	0	0.066	0.036	25.079	0.002	0.002	0.000	0.000	0.000	0.000
83	A	129	ALA	0	0.024	0.010	23.020	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	130	CYS	0	-0.080	-0.050	23.069	0.009	0.009	0.000	0.000	0.000	0.000
85	A	131	ASP	-1	-0.752	-0.859	24.703	-0.024	-0.024	0.000	0.000	0.000	0.000
86	A	132	ALA	0	-0.029	-0.008	19.257	0.004	0.004	0.000	0.000	0.000	0.000
87	A	133	LEU	0	-0.055	-0.058	20.005	0.014	0.014	0.000	0.000	0.000	0.000
88	A	134	ASP	-1	-0.941	-0.967	21.378	0.035	0.035	0.000	0.000	0.000	0.000
89	A	135	GLN	0	-0.031	0.003	18.869	0.003	0.003	0.000	0.000	0.000	0.000
90	A	136	HIS	0	-0.061	-0.046	14.511	0.038	0.038	0.000	0.000	0.000	0.000
91	A	137	ASN	0	-0.047	-0.017	17.924	0.021	0.021	0.000	0.000	0.000	0.000
92	A	138	LEU	0	0.005	0.006	16.370	0.021	0.021	0.000	0.000	0.000	0.000
93	A	139	LYS	1	0.954	0.954	20.444	-0.097	-0.097	0.000	0.000	0.000	0.000
94	A	140	GLN	0	-0.066	-0.016	22.159	-0.016	-0.016	0.000	0.000	0.000	0.000
95	A	141	ASN	0	0.043	0.009	22.027	0.013	0.013	0.000	0.000	0.000	0.000
96	A	142	ASP	-1	-0.900	-0.952	22.823	0.125	0.125	0.000	0.000	0.000	0.000
97	A	143	GLN	0	0.011	0.007	19.411	0.017	0.017	0.000	0.000	0.000	0.000
98	A	144	PRO	0	-0.047	-0.023	15.417	-0.019	-0.019	0.000	0.000	0.000	0.000
99	A	145	MET	0	0.019	0.032	13.694	0.008	0.008	0.000	0.000	0.000	0.000
100	A	146	ASP	-1	-0.872	-0.954	9.052	0.665	0.665	0.000	0.000	0.000	0.000
101	A	147	ILE	0	0.041	0.014	6.389	-0.084	-0.084	0.000	0.000	0.000	0.000
102	A	148	LEU	0	-0.006	0.012	5.078	-0.172	-0.172	0.000	0.000	0.000	0.000
103	A	149	GLN	0	0.064	0.017	7.395	-0.111	-0.111	0.000	0.000	0.000	0.000
104	A	150	ILE	0	-0.024	0.001	10.843	-0.070	-0.070	0.000	0.000	0.000	0.000
105	A	151	ILE	0	-0.008	-0.007	6.053	-0.071	-0.071	0.000	0.000	0.000	0.000
106	A	152	ASN	0	-0.009	0.001	9.770	-0.129	-0.129	0.000	0.000	0.000	0.000
107	A	153	CYS	0	-0.026	0.005	11.569	-0.019	-0.019	0.000	0.000	0.000	0.000
108	A	154	LEU	0	0.006	-0.015	12.812	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	155	THR	0	0.012	-0.008	11.472	-0.043	-0.043	0.000	0.000	0.000	0.000
110	A	156	THR	0	0.013	0.040	14.076	0.012	0.012	0.000	0.000	0.000	0.000
111	A	157	ILE	0	-0.016	-0.011	17.176	0.008	0.008	0.000	0.000	0.000	0.000
112	A	158	TYR	0	-0.044	-0.070	15.953	0.004	0.004	0.000	0.000	0.000	0.000
113	A	159	ASP	-1	-0.854	-0.919	16.713	-0.267	-0.267	0.000	0.000	0.000	0.000
114	A	160	ARG	1	0.824	0.915	19.006	0.082	0.082	0.000	0.000	0.000	0.000
115	A	161	LEU	0	-0.064	-0.034	21.400	0.008	0.008	0.000	0.000	0.000	0.000
116	A	162	GLU	-1	-0.969	-1.001	20.741	-0.180	-0.180	0.000	0.000	0.000	0.000
117	A	163	GLN	0	0.008	0.013	22.758	0.005	0.005	0.000	0.000	0.000	0.000
118	A	164	GLU	-1	-0.974	-0.983	25.046	-0.078	-0.078	0.000	0.000	0.000	0.000
119	A	165	HIS	0	-0.037	-0.029	26.131	0.010	0.010	0.000	0.000	0.000	0.000
120	A	166	ASN	0	0.025	0.002	26.153	-0.014	-0.014	0.000	0.000	0.000	0.000
121	A	167	ASN	0	-0.033	-0.004	24.751	-0.009	-0.009	0.000	0.000	0.000	0.000
122	A	168	LEU	0	-0.027	-0.006	25.765	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	169	VAL	0	-0.007	-0.012	19.704	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	170	ASN	0	0.034	0.031	17.261	-0.034	-0.034	0.000	0.000	0.000	0.000
125	A	171	VAL	0	0.083	0.030	14.424	-0.017	-0.017	0.000	0.000	0.000	0.000
126	A	172	PRO	0	0.035	0.015	12.078	0.001	0.001	0.000	0.000	0.000	0.000
127	A	173	LEU	0	0.001	-0.004	12.855	-0.018	-0.018	0.000	0.000	0.000	0.000
128	A	174	CYS	0	-0.023	-0.013	15.400	0.022	0.022	0.000	0.000	0.000	0.000
129	A	175	VAL	0	0.006	0.012	10.642	0.031	0.031	0.000	0.000	0.000	0.000
130	A	176	ASP	-1	-0.719	-0.818	9.907	-0.631	-0.631	0.000	0.000	0.000	0.000
131	A	177	MET	0	-0.048	-0.014	12.102	0.048	0.048	0.000	0.000	0.000	0.000
132	A	178	CYS	0	0.007	0.012	15.489	0.048	0.048	0.000	0.000	0.000	0.000
133	A	179	LEU	0	0.016	0.018	8.821	0.044	0.044	0.000	0.000	0.000	0.000
134	A	180	ASN	0	-0.020	-0.013	13.214	0.032	0.032	0.000	0.000	0.000	0.000
135	A	181	TRP	0	0.011	0.012	14.605	0.038	0.038	0.000	0.000	0.000	0.000
136	A	182	LEU	0	0.003	-0.010	15.503	0.030	0.030	0.000	0.000	0.000	0.000
137	A	183	LEU	0	-0.038	-0.011	10.896	0.036	0.036	0.000	0.000	0.000	0.000
138	A	184	ASN	0	-0.034	-0.021	15.534	0.031	0.031	0.000	0.000	0.000	0.000
139	A	185	VAL	0	-0.096	-0.040	18.647	0.013	0.013	0.000	0.000	0.000	0.000
140	A	186	TYR	0	-0.067	-0.047	18.120	0.010	0.010	0.000	0.000	0.000	0.000
141	A	187	ASP	-1	-0.804	-0.902	13.495	0.193	0.193	0.000	0.000	0.000	0.000
142	A	188	THR	0	0.006	0.005	16.373	0.001	0.001	0.000	0.000	0.000	0.000
143	A	189	GLY	0	-0.020	-0.005	17.990	-0.009	-0.009	0.000	0.000	0.000	0.000
144	A	190	ARG	1	0.892	0.952	12.870	0.033	0.033	0.000	0.000	0.000	0.000
145	A	191	THR	0	-0.050	-0.042	12.796	0.056	0.056	0.000	0.000	0.000	0.000
146	A	192	GLY	0	0.044	0.021	9.919	0.085	0.085	0.000	0.000	0.000	0.000
147	A	193	ARG	1	0.901	0.943	10.283	-0.285	-0.285	0.000	0.000	0.000	0.000
148	A	194	ILE	0	0.015	0.020	13.091	-0.037	-0.037	0.000	0.000	0.000	0.000
149	A	195	ARG	1	0.837	0.910	16.256	-0.074	-0.074	0.000	0.000	0.000	0.000
150	A	196	VAL	0	0.047	0.025	18.354	-0.020	-0.020	0.000	0.000	0.000	0.000
151	A	197	LEU	0	-0.035	-0.026	19.677	-0.018	-0.018	0.000	0.000	0.000	0.000
152	A	198	SER	0	-0.010	-0.014	19.700	-0.008	-0.008	0.000	0.000	0.000	0.000
153	A	199	PHE	0	0.031	0.027	15.778	-0.012	-0.012	0.000	0.000	0.000	0.000
154	A	200	LYS	1	0.833	0.907	19.429	-0.069	-0.069	0.000	0.000	0.000	0.000
155	A	201	THR	0	-0.013	-0.012	22.688	-0.012	-0.012	0.000	0.000	0.000	0.000
156	A	202	GLY	0	0.014	0.016	21.914	-0.008	-0.008	0.000	0.000	0.000	0.000
157	A	203	ILE	0	0.036	0.015	18.473	-0.011	-0.011	0.000	0.000	0.000	0.000
158	A	204	ILE	0	-0.009	-0.012	22.455	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	205	SER	0	-0.011	-0.008	25.957	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	206	LEU	0	-0.015	-0.004	23.765	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	207	CYS	0	-0.037	0.034	25.810	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	208	LYS	1	0.917	0.949	27.052	0.065	0.065	0.000	0.000	0.000	0.000
163	A	209	ALA	0	-0.052	-0.029	30.231	0.002	0.002	0.000	0.000	0.000	0.000
164	A	210	HIS	0	0.109	0.051	32.255	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	211	LEU	0	0.000	-0.004	34.654	0.002	0.002	0.000	0.000	0.000	0.000
166	A	212	GLU	-1	-0.887	-0.953	35.422	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	213	ASP	-1	-0.845	-0.922	33.955	-0.010	-0.010	0.000	0.000	0.000	0.000
168	A	214	LYS	1	0.742	0.860	29.723	0.037	0.037	0.000	0.000	0.000	0.000
169	A	215	TYR	0	0.018	-0.004	32.009	0.004	0.004	0.000	0.000	0.000	0.000
170	A	216	ARG	1	0.937	0.965	34.440	0.002	0.002	0.000	0.000	0.000	0.000
171	A	217	TYR	0	0.023	0.021	25.993	0.006	0.006	0.000	0.000	0.000	0.000
172	A	218	LEU	0	0.036	-0.001	27.417	0.006	0.006	0.000	0.000	0.000	0.000
173	A	219	PHE	0	-0.003	0.008	30.588	0.006	0.006	0.000	0.000	0.000	0.000
174	A	220	LYS	1	0.932	0.966	31.352	-0.024	-0.024	0.000	0.000	0.000	0.000
175	A	221	GLN	0	-0.056	-0.014	27.011	0.012	0.012	0.000	0.000	0.000	0.000
176	A	222	VAL	0	0.010	0.009	29.035	0.008	0.008	0.000	0.000	0.000	0.000
177	A	223	ALA	0	-0.025	-0.007	31.055	0.004	0.004	0.000	0.000	0.000	0.000
178	A	224	SER	0	-0.037	-0.025	33.373	0.004	0.004	0.000	0.000	0.000	0.000
179	A	225	SER	0	0.007	0.004	34.983	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	226	THR	0	-0.004	-0.018	35.770	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	227	GLY	0	0.003	0.008	37.583	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	228	PHE	0	0.019	0.025	38.569	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	229	CYS	0	-0.043	-0.017	36.082	0.004	0.004	0.000	0.000	0.000	0.000
184	A	230	ASP	-1	-0.770	-0.881	36.838	0.046	0.046	0.000	0.000	0.000	0.000
185	A	231	GLN	0	0.029	-0.007	37.407	0.001	0.001	0.000	0.000	0.000	0.000
186	A	232	ARG	1	0.988	1.009	30.670	-0.069	-0.069	0.000	0.000	0.000	0.000
187	A	233	ARG	1	0.885	0.934	32.671	-0.053	-0.053	0.000	0.000	0.000	0.000
188	A	234	LEU	0	0.056	0.032	32.585	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	235	GLY	0	0.042	0.009	33.386	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	236	LEU	0	-0.055	-0.025	27.971	0.001	0.001	0.000	0.000	0.000	0.000
191	A	237	LEU	0	0.049	0.034	28.470	0.000	0.000	0.000	0.000	0.000	0.000
192	A	238	LEU	0	-0.007	-0.011	29.685	-0.005	-0.005	0.000	0.000	0.000	0.000
193	A	239	HIS	0	-0.003	0.008	25.599	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	240	ASP	-1	-0.713	-0.862	24.004	0.058	0.058	0.000	0.000	0.000	0.000
195	A	241	SER	0	-0.005	0.003	25.941	-0.009	-0.009	0.000	0.000	0.000	0.000
196	A	242	ILE	0	-0.029	-0.021	28.286	-0.007	-0.007	0.000	0.000	0.000	0.000
197	A	243	GLN	0	-0.021	-0.010	24.089	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	244	ILE	0	0.025	0.017	24.561	-0.007	-0.007	0.000	0.000	0.000	0.000
199	A	245	PRO	0	-0.020	-0.005	26.336	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	246	ARG	1	0.873	0.936	25.659	-0.027	-0.027	0.000	0.000	0.000	0.000
201	A	247	GLN	0	0.013	0.017	22.072	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	248	LEU	0	-0.020	-0.001	25.397	-0.007	-0.007	0.000	0.000	0.000	0.000
203	A	249	GLY	0	-0.008	0.002	27.827	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	250	GLU	-1	-0.764	-0.850	30.119	-0.024	-0.024	0.000	0.000	0.000	0.000
205	A	251	VAL	0	-0.007	-0.017	30.930	0.002	0.002	0.000	0.000	0.000	0.000
206	A	252	ALA	0	0.005	0.004	32.878	0.003	0.003	0.000	0.000	0.000	0.000
207	A	253	SER	0	-0.035	-0.008	36.202	0.001	0.001	0.000	0.000	0.000	0.000
208	A	254	PHE	0	-0.044	-0.022	33.870	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	255	GLY	0	0.021	0.012	36.337	0.002	0.002	0.000	0.000	0.000	0.000
210	A	256	GLY	0	0.004	0.014	35.001	0.003	0.003	0.000	0.000	0.000	0.000
211	A	257	SER	0	0.010	-0.017	30.887	0.001	0.001	0.000	0.000	0.000	0.000
212	A	258	ASN	0	-0.020	0.004	31.831	0.005	0.005	0.000	0.000	0.000	0.000
213	A	259	ILE	0	0.075	0.031	32.288	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	260	GLU	-1	-0.909	-0.957	35.067	0.039	0.039	0.000	0.000	0.000	0.000
215	A	261	PRO	0	-0.035	-0.027	37.488	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	262	SER	0	0.006	0.003	37.156	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	263	VAL	0	0.021	0.019	36.214	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	264	ARG	1	0.988	0.995	38.987	-0.029	-0.029	0.000	0.000	0.000	0.000
219	A	265	SER	0	-0.014	0.001	42.383	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	266	CYS	0	0.006	0.019	39.895	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	267	PHE	0	0.034	-0.002	39.249	0.000	0.000	0.000	0.000	0.000	0.000
222	A	268	GLN	0	-0.023	-0.008	44.169	0.000	0.000	0.000	0.000	0.000	0.000
223	A	269	PHE	0	-0.032	-0.003	45.262	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	270	ALA	0	0.005	0.007	45.176	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	271	ASN	0	-0.054	-0.034	47.328	0.001	0.001	0.000	0.000	0.000	0.000
226	A	272	ASN	0	-0.050	-0.029	47.512	0.001	0.001	0.000	0.000	0.000	0.000
227	A	273	LYS	1	0.922	0.970	46.893	-0.018	-0.018	0.000	0.000	0.000	0.000
228	A	274	PRO	0	0.025	0.004	44.826	0.000	0.000	0.000	0.000	0.000	0.000
229	A	275	GLU	-1	-0.969	-0.992	41.175	0.039	0.039	0.000	0.000	0.000	0.000
230	A	276	ILE	0	-0.034	-0.001	39.405	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	277	GLU	-1	-0.841	-0.933	40.803	0.022	0.022	0.000	0.000	0.000	0.000
232	A	278	ALA	0	-0.006	-0.016	38.659	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	279	ALA	0	0.012	0.003	40.109	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	280	LEU	0	0.057	0.040	43.412	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	281	PHE	0	0.020	-0.001	35.117	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	282	LEU	0	-0.033	-0.028	38.454	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	283	ASP	-1	-0.896	-0.938	41.274	0.003	0.003	0.000	0.000	0.000	0.000
238	A	284	TRP	0	-0.039	-0.030	37.741	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	285	MET	0	-0.034	-0.020	36.952	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	286	ARG	1	0.924	0.983	40.792	0.004	0.004	0.000	0.000	0.000	0.000
241	A	287	LEU	0	-0.050	-0.040	43.678	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	288	GLU	-1	-0.895	-0.930	40.670	-0.013	-0.013	0.000	0.000	0.000	0.000
243	A	289	PRO	0	0.036	0.034	39.180	0.000	0.000	0.000	0.000	0.000	0.000
244	A	290	GLN	0	0.017	-0.009	38.963	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	291	SER	0	0.015	0.005	34.936	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	292	MET	0	-0.007	-0.011	32.316	0.001	0.001	0.000	0.000	0.000	0.000
247	A	293	VAL	0	0.026	0.023	35.234	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	294	TRP	0	0.021	0.002	28.993	-0.005	-0.005	0.000	0.000	0.000	0.000
249	A	295	LEU	0	-0.028	-0.004	31.344	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	296	PRO	0	0.023	0.013	33.859	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	297	VAL	0	-0.009	-0.011	37.078	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	298	LEU	0	0.024	0.017	29.963	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	299	HIS	0	0.013	0.017	33.297	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	300	ARG	1	0.825	0.900	36.087	0.018	0.018	0.000	0.000	0.000	0.000
255	A	301	VAL	0	-0.015	-0.012	35.152	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	302	ALA	0	-0.063	-0.033	34.056	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	303	ALA	0	-0.002	-0.006	35.945	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	304	ALA	0	-0.057	-0.018	39.285	0.000	0.000	0.000	0.000	0.000	0.000
259	A	305	GLU	-1	-0.855	-0.911	38.757	-0.048	-0.048	0.000	0.000	0.000	0.000
260	A	306	THR	0	-0.071	-0.005	33.791	-0.012	-0.012	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:47:PRO)