FMO DATABASE

FMODB ID: N223Q

Calculation Name: 3IL7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3IL7

Chain ID: A

ChEMBL ID:

UniProt ID: Q6GIA4

Base Structure: X-ray

Registration Date: 2023-09-27

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	OptAll
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	313
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4616249.886118
FMO2-HF: Nuclear repulsion	4495498.171947
FMO2-HF: Total energy	-120751.714171
FMO2-MP2: Total energy	-121098.331907

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:MET)

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

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.
-16.748	-13.592	17.841	-6.206	-14.792	-0.042

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.029 / 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	3	VAL	0	-0.013	0.004	2.546	-0.072	1.166	3.770	-1.710	-3.298	0.009
4	A	4	GLY	0	0.025	-0.011	5.195	-0.728	-0.640	0.000	-0.035	-0.053	0.000
5	A	5	ILE	0	-0.025	-0.006	8.866	0.217	0.217	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.893	0.959	7.920	0.326	0.326	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.023	0.006	12.019	-0.056	-0.056	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.021	-0.015	15.699	0.062	0.062	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.041	0.020	18.505	-0.020	-0.020	0.000	0.000	0.000	0.000
10	A	10	ALA	0	-0.035	-0.019	21.952	0.020	0.020	0.000	0.000	0.000	0.000
11	A	11	TYR	0	-0.039	-0.045	24.755	-0.007	-0.007	0.000	0.000	0.000	0.000
12	A	12	ALA	0	0.016	0.002	28.310	0.008	0.008	0.000	0.000	0.000	0.000
13	A	13	PRO	0	0.013	0.019	31.445	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.835	-0.907	34.467	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.826	0.926	37.544	-0.017	-0.017	0.000	0.000	0.000	0.000
16	A	16	ILE	0	-0.007	-0.011	39.078	0.003	0.003	0.000	0.000	0.000	0.000
17	A	17	ILE	0	-0.008	0.010	40.407	0.001	0.001	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.835	-0.912	41.632	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	19	ASN	0	-0.044	-0.057	43.129	0.004	0.004	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.041	0.012	45.343	0.002	0.002	0.000	0.000	0.000	0.000
21	A	21	TYR	0	-0.004	0.013	45.150	0.000	0.000	0.000	0.000	0.000	0.000
22	A	22	PHE	0	0.031	0.003	41.925	0.002	0.002	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.871	-0.933	47.914	0.004	0.004	0.000	0.000	0.000	0.000
24	A	24	GLN	0	-0.083	-0.036	49.232	0.000	0.000	0.000	0.000	0.000	0.000
25	A	25	PHE	0	-0.073	-0.034	45.999	0.001	0.001	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.032	-0.007	46.675	0.002	0.002	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.851	-0.903	50.896	0.010	0.010	0.000	0.000	0.000	0.000
28	A	28	THR	0	-0.062	-0.039	47.158	0.001	0.001	0.000	0.000	0.000	0.000
29	A	29	SER	0	0.060	0.029	48.982	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.727	-0.847	46.036	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.833	-0.883	46.267	0.001	0.001	0.000	0.000	0.000	0.000
32	A	32	TRP	0	0.005	0.000	44.987	0.000	0.000	0.000	0.000	0.000	0.000
33	A	33	ILE	0	0.038	0.012	42.376	0.001	0.001	0.000	0.000	0.000	0.000
34	A	34	SER	0	0.007	0.002	42.378	0.000	0.000	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.839	0.915	42.099	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	36	MET	0	-0.040	-0.012	42.691	0.000	0.000	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.017	-0.021	38.290	0.002	0.002	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.022	0.009	37.407	0.000	0.000	0.000	0.000	0.000	0.000
39	A	39	ILE	0	-0.076	-0.009	36.826	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.792	0.885	39.183	0.006	0.006	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.903	-0.957	38.285	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.762	0.871	36.779	-0.009	-0.009	0.000	0.000	0.000	0.000
43	A	43	HIS	1	0.861	0.940	34.486	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	44	TRP	0	-0.061	-0.035	35.545	0.004	0.004	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.034	0.004	34.000	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.839	-0.914	36.110	0.012	0.012	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.921	-0.969	38.113	0.024	0.024	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.981	-0.979	39.292	0.019	0.019	0.000	0.000	0.000	0.000
49	A	49	GLN	0	0.008	0.007	33.765	0.001	0.001	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.743	-0.873	33.218	0.058	0.058	0.000	0.000	0.000	0.000
51	A	51	THR	0	-0.063	-0.072	27.301	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	52	SER	0	-0.016	-0.044	27.407	0.002	0.002	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.788	-0.864	27.631	0.031	0.031	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.049	-0.015	28.440	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	55	ALA	0	0.011	-0.009	23.910	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	56	TYR	0	-0.003	-0.001	23.743	0.001	0.001	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.850	-0.919	24.758	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	58	ALA	0	-0.057	-0.014	22.830	-0.012	-0.012	0.000	0.000	0.000	0.000
59	A	59	SER	0	0.010	-0.024	20.460	0.001	0.001	0.000	0.000	0.000	0.000
60	A	60	VAL	0	0.017	0.009	20.525	-0.010	-0.010	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.775	0.885	22.273	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	62	ALA	0	0.010	0.010	17.870	-0.018	-0.018	0.000	0.000	0.000	0.000
63	A	63	ILE	0	-0.003	-0.001	17.284	-0.014	-0.014	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.010	0.011	18.153	-0.028	-0.028	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.812	-0.886	18.213	-0.173	-0.173	0.000	0.000	0.000	0.000
66	A	66	ALA	0	-0.054	-0.013	14.263	-0.034	-0.034	0.000	0.000	0.000	0.000
67	A	67	GLY	0	-0.043	-0.006	15.126	-0.049	-0.049	0.000	0.000	0.000	0.000
68	A	68	ILE	0	-0.088	-0.035	13.068	-0.027	-0.027	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.008	-0.006	16.553	0.042	0.042	0.000	0.000	0.000	0.000
70	A	70	PRO	0	0.031	0.008	17.056	0.005	0.005	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.890	-0.949	17.670	-0.040	-0.040	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.900	-0.926	13.361	-0.200	-0.200	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.043	-0.013	12.423	-0.012	-0.012	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.756	-0.869	9.104	-0.055	-0.055	0.000	0.000	0.000	0.000
75	A	75	MET	0	-0.080	-0.046	11.947	0.093	0.093	0.000	0.000	0.000	0.000
76	A	76	ILE	0	0.006	0.007	13.674	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	77	ILE	0	-0.019	-0.015	13.097	0.014	0.014	0.000	0.000	0.000	0.000
78	A	78	VAL	0	-0.007	-0.002	17.157	-0.018	-0.018	0.000	0.000	0.000	0.000
79	A	79	ALA	0	-0.014	0.011	19.938	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	80	THR	0	0.027	-0.011	21.488	-0.024	-0.024	0.000	0.000	0.000	0.000
81	A	81	ALA	0	-0.066	-0.051	25.317	0.012	0.012	0.000	0.000	0.000	0.000
82	A	82	THR	0	-0.068	-0.055	28.554	-0.009	-0.009	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.093	0.052	28.765	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.789	-0.861	29.366	0.063	0.063	0.000	0.000	0.000	0.000
85	A	85	MET	0	-0.025	-0.013	30.937	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	86	PRO	0	-0.040	-0.008	30.097	0.007	0.007	0.000	0.000	0.000	0.000
87	A	87	PHE	0	-0.020	-0.013	29.167	0.011	0.011	0.000	0.000	0.000	0.000
88	A	88	PRO	0	0.009	-0.003	28.290	-0.007	-0.007	0.000	0.000	0.000	0.000
89	A	89	THR	0	-0.014	-0.016	24.273	0.000	0.000	0.000	0.000	0.000	0.000
90	A	90	VAL	0	0.044	0.005	24.563	-0.010	-0.010	0.000	0.000	0.000	0.000
91	A	91	ALA	0	0.018	0.008	20.362	-0.010	-0.010	0.000	0.000	0.000	0.000
92	A	92	ASN	0	-0.025	0.003	22.148	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	93	MET	0	0.008	0.009	24.155	-0.012	-0.012	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.010	0.000	21.149	-0.011	-0.011	0.000	0.000	0.000	0.000
95	A	95	GLN	0	-0.026	-0.024	20.760	-0.020	-0.020	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.993	-0.986	22.069	0.033	0.033	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.836	0.905	25.617	-0.041	-0.041	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.038	-0.024	20.081	-0.009	-0.009	0.000	0.000	0.000	0.000
99	A	99	GLY	0	-0.021	0.002	23.134	-0.012	-0.012	0.000	0.000	0.000	0.000
100	A	100	THR	0	-0.034	-0.015	17.666	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	101	GLY	0	0.035	0.018	18.358	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.901	0.945	19.387	-0.026	-0.026	0.000	0.000	0.000	0.000
103	A	103	VAL	0	-0.014	0.003	15.007	0.007	0.007	0.000	0.000	0.000	0.000
104	A	104	ALA	0	-0.007	-0.001	15.242	0.000	0.000	0.000	0.000	0.000	0.000
105	A	105	SER	0	0.005	-0.010	16.599	0.007	0.007	0.000	0.000	0.000	0.000
106	A	106	MET	0	-0.045	-0.013	15.956	-0.021	-0.021	0.000	0.000	0.000	0.000
107	A	107	ASP	-1	-0.711	-0.853	19.897	0.162	0.162	0.000	0.000	0.000	0.000
108	A	108	GLN	0	-0.049	-0.034	16.610	0.001	0.001	0.000	0.000	0.000	0.000
109	A	109	LEU	0	0.004	0.007	21.682	-0.011	-0.011	0.000	0.000	0.000	0.000
110	A	110	ALA	0	0.039	0.010	22.065	0.003	0.003	0.000	0.000	0.000	0.000
111	A	111	ALA	0	0.006	0.011	24.125	-0.011	-0.011	0.000	0.000	0.000	0.000
112	A	112	CYS	0	-0.011	0.014	24.699	0.009	0.009	0.000	0.000	0.000	0.000
113	A	113	SER	0	-0.019	-0.013	22.105	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	114	GLY	0	-0.001	-0.004	20.527	0.018	0.018	0.000	0.000	0.000	0.000
115	A	115	PHE	0	0.083	0.032	17.470	0.039	0.039	0.000	0.000	0.000	0.000
116	A	116	MET	0	-0.038	0.009	16.427	0.026	0.026	0.000	0.000	0.000	0.000
117	A	117	TYR	0	-0.016	-0.018	15.310	0.058	0.058	0.000	0.000	0.000	0.000
118	A	118	SER	0	0.010	0.015	15.331	0.071	0.071	0.000	0.000	0.000	0.000
119	A	119	MET	0	0.015	0.019	12.223	0.088	0.088	0.000	0.000	0.000	0.000
120	A	120	ILE	0	0.003	-0.013	10.992	0.184	0.184	0.000	0.000	0.000	0.000
121	A	121	THR	0	-0.029	-0.033	10.683	0.185	0.185	0.000	0.000	0.000	0.000
122	A	122	ALA	0	0.037	0.007	10.013	0.190	0.190	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.885	0.950	5.385	0.552	0.552	0.000	0.000	0.000	0.000
124	A	124	GLN	0	-0.062	-0.039	5.868	1.253	1.359	-0.001	-0.002	-0.104	0.000
125	A	125	TYR	0	-0.005	0.005	7.286	0.305	0.305	0.000	0.000	0.000	0.000
126	A	126	VAL	0	0.008	0.018	2.769	-0.825	-0.955	2.324	-0.547	-1.648	0.003
127	A	127	GLN	0	0.000	-0.009	2.700	-2.159	-2.215	8.187	-4.323	-3.808	-0.002
128	A	128	SER	0	-0.085	-0.041	3.670	1.366	-2.503	-0.104	4.405	-0.433	-0.003
129	A	129	GLY	0	-0.008	0.002	3.047	-1.137	-0.768	0.058	-0.115	-0.311	0.000
130	A	130	ASP	-1	-0.949	-0.973	4.046	-0.089	-0.017	0.000	0.010	-0.082	0.000
131	A	131	TYR	0	-0.069	-0.042	5.393	0.007	0.007	0.000	0.000	0.000	0.000
132	A	132	HIS	0	-0.025	-0.018	4.514	-0.713	-0.546	-0.001	-0.006	-0.159	0.000
133	A	133	ASN	0	-0.043	-0.035	6.162	0.045	0.045	0.000	0.000	0.000	0.000
134	A	134	ILE	0	0.000	0.005	8.602	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	135	LEU	0	0.007	0.012	11.128	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	136	VAL	0	-0.025	-0.011	12.955	0.053	0.053	0.000	0.000	0.000	0.000
137	A	137	VAL	0	0.012	0.002	15.731	-0.053	-0.053	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.010	0.000	19.458	0.028	0.028	0.000	0.000	0.000	0.000
139	A	139	ALA	0	-0.003	-0.005	21.955	-0.022	-0.022	0.000	0.000	0.000	0.000
140	A	140	ASP	-1	-0.713	-0.821	25.453	0.105	0.105	0.000	0.000	0.000	0.000
141	A	141	LYS	1	0.860	0.943	28.896	-0.042	-0.042	0.000	0.000	0.000	0.000
142	A	142	LEU	0	0.019	-0.005	30.835	0.001	0.001	0.000	0.000	0.000	0.000
143	A	143	SER	0	0.006	-0.007	34.025	0.000	0.000	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.780	0.892	32.844	-0.064	-0.064	0.000	0.000	0.000	0.000
145	A	145	ILE	0	0.027	0.019	33.608	0.000	0.000	0.000	0.000	0.000	0.000
146	A	146	THR	0	-0.029	-0.019	37.169	0.000	0.000	0.000	0.000	0.000	0.000
147	A	147	ASP	-1	-0.795	-0.868	39.200	0.033	0.033	0.000	0.000	0.000	0.000
148	A	148	LEU	0	0.011	-0.006	42.681	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	149	THR	0	-0.032	-0.035	45.042	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.777	-0.852	42.816	0.029	0.029	0.000	0.000	0.000	0.000
151	A	151	ARG	1	0.848	0.906	44.044	-0.014	-0.014	0.000	0.000	0.000	0.000
152	A	152	SER	0	-0.103	-0.073	42.377	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	153	THR	0	-0.069	-0.070	38.679	0.001	0.001	0.000	0.000	0.000	0.000
154	A	154	ALA	0	-0.001	0.006	39.645	0.000	0.000	0.000	0.000	0.000	0.000
155	A	155	VAL	0	0.008	0.015	41.248	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	156	LEU	0	-0.068	-0.020	35.825	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	157	PHE	0	-0.006	-0.013	33.292	0.000	0.000	0.000	0.000	0.000	0.000
158	A	158	GLY	0	0.045	0.027	34.104	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	159	ASP	-1	-0.799	-0.858	32.134	0.042	0.042	0.000	0.000	0.000	0.000
160	A	160	GLY	0	0.004	-0.011	29.571	-0.008	-0.008	0.000	0.000	0.000	0.000
161	A	161	ALA	0	-0.023	-0.024	24.792	0.012	0.012	0.000	0.000	0.000	0.000
162	A	162	GLY	0	0.019	0.007	22.657	-0.018	-0.018	0.000	0.000	0.000	0.000
163	A	163	ALA	0	-0.029	-0.014	19.073	0.026	0.026	0.000	0.000	0.000	0.000
164	A	164	VAL	0	-0.012	-0.017	14.232	-0.038	-0.038	0.000	0.000	0.000	0.000
165	A	165	ILE	0	0.010	0.027	11.226	0.051	0.051	0.000	0.000	0.000	0.000
166	A	166	ILE	0	-0.021	-0.019	7.800	-0.075	-0.075	0.000	0.000	0.000	0.000
167	A	167	GLY	0	0.068	0.020	6.276	0.010	0.010	0.000	0.000	0.000	0.000
168	A	168	GLU	-1	-0.903	-0.952	2.425	-13.728	-8.672	3.609	-3.866	-4.799	-0.049
169	A	169	VAL	0	-0.055	-0.017	4.930	-0.034	0.081	-0.001	-0.017	-0.097	0.000
170	A	170	SER	0	-0.022	-0.022	6.405	-0.483	-0.483	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.918	-0.968	6.268	-1.052	-1.052	0.000	0.000	0.000	0.000
172	A	172	GLY	0	-0.033	-0.014	7.215	0.318	0.318	0.000	0.000	0.000	0.000
173	A	173	ARG	1	0.743	0.855	8.519	0.861	0.861	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.040	0.024	8.078	-0.402	-0.402	0.000	0.000	0.000	0.000
175	A	175	ILE	0	-0.063	-0.054	8.448	0.086	0.086	0.000	0.000	0.000	0.000
176	A	176	ILE	0	-0.005	0.006	8.518	-0.199	-0.199	0.000	0.000	0.000	0.000
177	A	177	SER	0	-0.049	-0.039	10.574	0.026	0.026	0.000	0.000	0.000	0.000
178	A	178	TYR	0	-0.003	-0.026	9.680	0.079	0.079	0.000	0.000	0.000	0.000
179	A	179	GLU	-1	-0.715	-0.810	14.540	0.086	0.086	0.000	0.000	0.000	0.000
180	A	180	MET	0	-0.009	-0.001	15.132	0.014	0.014	0.000	0.000	0.000	0.000
181	A	181	GLY	0	0.008	0.013	19.082	0.000	0.000	0.000	0.000	0.000	0.000
182	A	182	SER	0	-0.043	-0.034	22.582	0.000	0.000	0.000	0.000	0.000	0.000
183	A	183	ASP	-1	-0.805	-0.885	25.845	0.084	0.084	0.000	0.000	0.000	0.000
184	A	184	GLY	0	0.046	0.037	29.597	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	185	THR	0	-0.098	-0.070	31.906	-0.008	-0.008	0.000	0.000	0.000	0.000
186	A	186	GLY	0	0.021	-0.006	33.477	-0.007	-0.007	0.000	0.000	0.000	0.000
187	A	187	GLY	0	0.057	0.038	33.458	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	188	LYS	1	0.872	0.924	34.237	-0.062	-0.062	0.000	0.000	0.000	0.000
189	A	189	HIS	0	-0.053	-0.026	36.095	-0.007	-0.007	0.000	0.000	0.000	0.000
190	A	190	LEU	0	0.009	0.001	32.175	-0.005	-0.005	0.000	0.000	0.000	0.000
191	A	191	TYR	0	-0.021	0.007	33.852	0.007	0.007	0.000	0.000	0.000	0.000
192	A	192	LEU	0	0.032	0.018	34.043	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	193	ASP	-1	-0.895	-0.959	36.746	0.052	0.052	0.000	0.000	0.000	0.000
194	A	194	LYS	1	0.936	0.953	38.379	-0.073	-0.073	0.000	0.000	0.000	0.000
195	A	195	ASP	-1	-0.902	-0.928	40.584	0.052	0.052	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.055	-0.041	43.183	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	197	GLY	0	0.015	0.023	40.085	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	198	LYS	1	0.810	0.891	39.467	-0.040	-0.040	0.000	0.000	0.000	0.000
199	A	199	LEU	0	0.009	0.006	34.557	0.003	0.003	0.000	0.000	0.000	0.000
200	A	200	LYS	1	0.836	0.923	37.972	-0.047	-0.047	0.000	0.000	0.000	0.000
201	A	201	MET	0	0.032	0.007	36.854	0.005	0.005	0.000	0.000	0.000	0.000
202	A	202	ASN	0	-0.013	-0.003	39.112	-0.006	-0.006	0.000	0.000	0.000	0.000
203	A	203	GLY	0	0.053	0.014	38.810	0.001	0.001	0.000	0.000	0.000	0.000
204	A	204	ARG	1	0.926	0.949	38.825	-0.034	-0.034	0.000	0.000	0.000	0.000
205	A	205	GLU	-1	-0.837	-0.900	38.499	0.036	0.036	0.000	0.000	0.000	0.000
206	A	206	VAL	0	0.019	0.016	33.837	0.002	0.002	0.000	0.000	0.000	0.000
207	A	207	PHE	0	0.009	0.006	34.329	0.001	0.001	0.000	0.000	0.000	0.000
208	A	208	LYS	1	0.861	0.908	35.166	-0.035	-0.035	0.000	0.000	0.000	0.000
209	A	209	PHE	0	-0.032	-0.002	28.678	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.028	0.014	30.469	0.000	0.000	0.000	0.000	0.000	0.000
211	A	211	VAL	0	-0.005	-0.010	30.334	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	212	ARG	1	0.863	0.955	31.525	-0.049	-0.049	0.000	0.000	0.000	0.000
213	A	213	ILE	0	0.055	0.037	25.810	-0.005	-0.005	0.000	0.000	0.000	0.000
214	A	214	MET	0	-0.013	-0.003	25.930	0.003	0.003	0.000	0.000	0.000	0.000
215	A	215	GLY	0	0.035	0.030	26.095	-0.009	-0.009	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.900	-0.964	26.345	0.023	0.023	0.000	0.000	0.000	0.000
217	A	217	ALA	0	-0.021	-0.017	22.074	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	218	SER	0	-0.008	-0.024	21.542	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	219	THR	0	-0.013	-0.009	21.753	-0.018	-0.018	0.000	0.000	0.000	0.000
220	A	220	ARG	1	0.841	0.893	20.920	-0.067	-0.067	0.000	0.000	0.000	0.000
221	A	221	VAL	0	-0.043	-0.011	16.932	-0.006	-0.006	0.000	0.000	0.000	0.000
222	A	222	VAL	0	0.024	0.026	17.099	-0.038	-0.038	0.000	0.000	0.000	0.000
223	A	223	GLU	-1	-0.899	-0.955	18.662	-0.040	-0.040	0.000	0.000	0.000	0.000
224	A	224	LYN	0	-0.060	-0.017	12.475	-0.030	-0.030	0.000	0.000	0.000	0.000
225	A	225	ALA	0	-0.045	-0.021	14.062	-0.026	-0.026	0.000	0.000	0.000	0.000
226	A	226	ASN	0	-0.118	-0.063	15.100	-0.034	-0.034	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.001	0.019	15.853	-0.009	-0.009	0.000	0.000	0.000	0.000
228	A	228	THR	0	-0.016	-0.039	19.151	0.024	0.024	0.000	0.000	0.000	0.000
229	A	229	SER	0	-0.026	-0.037	22.710	-0.005	-0.005	0.000	0.000	0.000	0.000
230	A	230	ASP	-1	-0.931	-0.940	24.635	-0.097	-0.097	0.000	0.000	0.000	0.000
231	A	231	ASP	-1	-0.806	-0.902	19.463	-0.194	-0.194	0.000	0.000	0.000	0.000
232	A	232	ILE	0	-0.035	-0.007	19.715	-0.017	-0.017	0.000	0.000	0.000	0.000
233	A	233	ASP	-1	-0.802	-0.879	21.050	-0.180	-0.180	0.000	0.000	0.000	0.000
234	A	234	LEU	0	-0.051	-0.033	22.375	0.019	0.019	0.000	0.000	0.000	0.000
235	A	235	PHE	0	0.015	-0.002	22.513	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	236	ILE	0	0.008	-0.011	21.921	0.006	0.006	0.000	0.000	0.000	0.000
237	A	237	PRO	0	-0.016	0.004	23.035	0.013	0.013	0.000	0.000	0.000	0.000
238	A	238	HIS	0	0.028	0.026	25.240	-0.004	-0.004	0.000	0.000	0.000	0.000
239	A	239	GLN	0	0.098	0.041	26.501	-0.007	-0.007	0.000	0.000	0.000	0.000
240	A	240	ALA	0	-0.046	-0.031	29.741	0.002	0.002	0.000	0.000	0.000	0.000
241	A	241	ASN	0	0.029	-0.029	31.602	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	242	ILE	0	0.051	0.027	33.822	0.000	0.000	0.000	0.000	0.000	0.000
243	A	243	ARG	1	0.851	0.916	34.955	-0.013	-0.013	0.000	0.000	0.000	0.000
244	A	244	ILE	0	-0.044	-0.018	31.151	0.000	0.000	0.000	0.000	0.000	0.000
245	A	245	MET	0	-0.015	0.026	29.857	0.001	0.001	0.000	0.000	0.000	0.000
246	A	246	GLU	-1	-0.739	-0.850	31.037	-0.026	-0.026	0.000	0.000	0.000	0.000
247	A	247	SER	0	0.007	-0.008	33.327	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	248	ALA	0	-0.008	0.002	28.320	0.001	0.001	0.000	0.000	0.000	0.000
249	A	249	ARG	1	0.835	0.882	29.059	0.027	0.027	0.000	0.000	0.000	0.000
250	A	250	GLU	-1	-0.943	-0.956	30.101	-0.009	-0.009	0.000	0.000	0.000	0.000
251	A	251	ARG	1	0.840	0.917	29.991	-0.013	-0.013	0.000	0.000	0.000	0.000
252	A	252	LEU	0	-0.010	0.009	23.852	0.000	0.000	0.000	0.000	0.000	0.000
253	A	253	GLY	0	-0.005	0.016	27.515	-0.008	-0.008	0.000	0.000	0.000	0.000
254	A	254	ILE	0	-0.023	-0.004	25.108	-0.006	-0.006	0.000	0.000	0.000	0.000
255	A	255	SER	0	-0.015	-0.038	29.097	0.010	0.010	0.000	0.000	0.000	0.000
256	A	256	LYS	1	0.824	0.904	30.753	0.025	0.025	0.000	0.000	0.000	0.000
257	A	257	ASP	-1	-0.859	-0.918	32.111	-0.065	-0.065	0.000	0.000	0.000	0.000
258	A	258	LYS	1	0.853	0.926	25.172	0.113	0.113	0.000	0.000	0.000	0.000
259	A	259	MET	0	-0.068	-0.001	27.047	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	260	SER	0	-0.056	-0.025	26.432	0.003	0.003	0.000	0.000	0.000	0.000
261	A	261	VAL	0	-0.044	-0.042	28.325	0.009	0.009	0.000	0.000	0.000	0.000
262	A	262	SER	0	0.000	-0.005	28.981	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	263	VAL	0	0.032	0.006	31.860	0.003	0.003	0.000	0.000	0.000	0.000
264	A	264	ASN	0	-0.012	-0.013	33.388	0.003	0.003	0.000	0.000	0.000	0.000
265	A	265	LYS	1	0.904	0.962	31.660	0.024	0.024	0.000	0.000	0.000	0.000
266	A	266	TYR	0	0.050	0.018	29.617	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	267	GLY	0	0.051	0.026	33.867	0.004	0.004	0.000	0.000	0.000	0.000
268	A	268	ASN	0	-0.055	-0.023	31.280	0.005	0.005	0.000	0.000	0.000	0.000
269	A	269	THR	0	0.069	0.021	29.243	0.004	0.004	0.000	0.000	0.000	0.000
270	A	270	SER	0	-0.041	-0.064	27.871	0.008	0.008	0.000	0.000	0.000	0.000
271	A	271	ALA	0	-0.020	-0.004	23.190	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	272	ALA	0	0.021	0.029	23.216	0.006	0.006	0.000	0.000	0.000	0.000
273	A	273	SER	0	-0.073	-0.043	25.072	-0.015	-0.015	0.000	0.000	0.000	0.000
274	A	274	ILE	0	0.035	0.012	20.493	-0.009	-0.009	0.000	0.000	0.000	0.000
275	A	275	PRO	0	0.021	0.017	20.275	-0.020	-0.020	0.000	0.000	0.000	0.000
276	A	276	LEU	0	0.035	0.008	22.208	-0.017	-0.017	0.000	0.000	0.000	0.000
277	A	277	SER	0	-0.004	-0.003	25.474	-0.008	-0.008	0.000	0.000	0.000	0.000
278	A	278	ILE	0	-0.024	-0.010	19.020	-0.010	-0.010	0.000	0.000	0.000	0.000
279	A	279	ASP	-1	-0.783	-0.881	23.248	-0.053	-0.053	0.000	0.000	0.000	0.000
280	A	280	GLN	0	-0.065	-0.031	25.014	-0.004	-0.004	0.000	0.000	0.000	0.000
281	A	281	GLU	-1	-0.766	-0.864	24.534	-0.066	-0.066	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.002	0.017	20.276	-0.009	-0.009	0.000	0.000	0.000	0.000
283	A	283	LYS	1	0.778	0.876	24.474	0.038	0.038	0.000	0.000	0.000	0.000
284	A	284	ASN	0	-0.060	-0.032	27.755	0.003	0.003	0.000	0.000	0.000	0.000
285	A	285	GLY	0	-0.019	-0.005	26.896	0.000	0.000	0.000	0.000	0.000	0.000
286	A	286	LYS	1	0.817	0.906	27.054	0.068	0.068	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.029	0.003	19.423	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	288	LYS	1	0.835	0.900	21.081	0.202	0.202	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.788	-0.912	16.044	-0.387	-0.387	0.000	0.000	0.000	0.000
290	A	290	ASP	-1	-0.843	-0.897	15.467	-0.470	-0.470	0.000	0.000	0.000	0.000
291	A	291	ASP	-1	-0.766	-0.835	16.846	-0.208	-0.208	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.040	-0.037	16.128	-0.050	-0.050	0.000	0.000	0.000	0.000
293	A	293	ILE	0	-0.035	-0.019	17.586	0.040	0.040	0.000	0.000	0.000	0.000
294	A	294	VAL	0	0.024	0.024	17.763	-0.005	-0.005	0.000	0.000	0.000	0.000
295	A	295	LEU	0	-0.033	-0.013	16.729	0.015	0.015	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.015	0.003	19.939	0.011	0.011	0.000	0.000	0.000	0.000
297	A	297	GLY	0	0.021	-0.006	22.201	-0.006	-0.006	0.000	0.000	0.000	0.000
298	A	298	PHE	0	-0.005	-0.014	24.107	0.007	0.007	0.000	0.000	0.000	0.000
299	A	299	GLY	0	0.039	0.018	26.405	-0.004	-0.004	0.000	0.000	0.000	0.000
300	A	300	GLY	0	0.042	0.009	28.297	0.000	0.000	0.000	0.000	0.000	0.000
301	A	301	GLY	0	0.003	0.015	28.908	0.010	0.010	0.000	0.000	0.000	0.000
302	A	302	LEU	0	-0.068	-0.033	29.604	-0.003	-0.003	0.000	0.000	0.000	0.000
303	A	303	THR	0	-0.018	-0.008	24.075	0.006	0.006	0.000	0.000	0.000	0.000
304	A	304	TRP	0	-0.024	-0.036	22.745	-0.013	-0.013	0.000	0.000	0.000	0.000
305	A	305	GLY	0	0.033	0.017	19.827	0.028	0.028	0.000	0.000	0.000	0.000
306	A	306	ALA	0	0.020	0.003	18.689	-0.021	-0.021	0.000	0.000	0.000	0.000
307	A	307	MET	0	-0.019	-0.005	12.479	0.041	0.041	0.000	0.000	0.000	0.000
308	A	308	THR	0	0.043	0.032	14.209	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	309	ILE	0	-0.010	-0.015	12.089	-0.031	-0.031	0.000	0.000	0.000	0.000
310	A	310	LYS	1	0.839	0.924	12.714	0.516	0.516	0.000	0.000	0.000	0.000
311	A	311	TRP	0	0.036	0.009	12.884	-0.070	-0.070	0.000	0.000	0.000	0.000
312	A	312	GLY	0	0.065	0.014	14.023	-0.043	-0.043	0.000	0.000	0.000	0.000
313	A	313	LYS	1	0.773	0.891	10.446	0.124	0.124	0.000	0.000	0.000	0.000

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