FMO DATABASE

FMODB ID: 8NNJY

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	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	313
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4616273.333439
FMO2-HF: Nuclear repulsion	4495522.783668
FMO2-HF: Total energy	-120750.549771
FMO2-MP2: Total energy	-121097.311873

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.
-17.838	-9.747	11.246	-5.923	-13.416	-0.032

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 : 0.005 / q_NPA : 0.024

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	0.014	0.014	2.469	-0.972	1.476	2.697	-1.713	-3.432	0.009
4	A	4	GLY	0	0.025	-0.007	5.117	-0.857	-0.788	-0.001	-0.027	-0.041	0.000
5	A	5	ILE	0	-0.016	0.002	8.905	0.195	0.195	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.955	0.970	8.665	0.051	0.051	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.041	0.032	12.403	-0.059	-0.059	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.049	-0.018	15.579	0.048	0.048	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.029	0.017	18.326	-0.021	-0.021	0.000	0.000	0.000	0.000
10	A	10	ALA	0	-0.006	0.004	21.591	0.015	0.015	0.000	0.000	0.000	0.000
11	A	11	TYR	0	0.016	-0.002	24.489	-0.008	-0.008	0.000	0.000	0.000	0.000
12	A	12	ALA	0	0.018	0.014	27.925	0.006	0.006	0.000	0.000	0.000	0.000
13	A	13	PRO	0	0.023	0.015	31.108	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.895	-0.954	34.134	0.005	0.005	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.846	0.926	37.163	-0.020	-0.020	0.000	0.000	0.000	0.000
16	A	16	ILE	0	0.004	0.003	38.553	0.002	0.002	0.000	0.000	0.000	0.000
17	A	17	ILE	0	-0.007	0.008	40.215	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.808	-0.909	41.624	0.006	0.006	0.000	0.000	0.000	0.000
19	A	19	ASN	0	-0.047	-0.051	42.735	0.003	0.003	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.000	-0.005	45.004	0.001	0.001	0.000	0.000	0.000	0.000
21	A	21	TYR	0	-0.005	0.009	45.432	0.000	0.000	0.000	0.000	0.000	0.000
22	A	22	PHE	0	0.021	-0.016	42.014	0.001	0.001	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.884	-0.944	48.050	0.007	0.007	0.000	0.000	0.000	0.000
24	A	24	GLN	0	-0.070	-0.024	49.282	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	25	PHE	0	-0.055	-0.022	46.251	0.000	0.000	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.022	-0.005	46.425	0.001	0.001	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.871	-0.908	50.761	0.010	0.010	0.000	0.000	0.000	0.000
28	A	28	THR	0	-0.069	-0.033	46.757	0.001	0.001	0.000	0.000	0.000	0.000
29	A	29	SER	0	0.105	0.039	48.332	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.739	-0.852	45.700	0.004	0.004	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.877	-0.903	46.130	0.005	0.005	0.000	0.000	0.000	0.000
32	A	32	TRP	0	0.028	0.007	44.802	0.000	0.000	0.000	0.000	0.000	0.000
33	A	33	ILE	0	0.053	0.020	42.041	0.000	0.000	0.000	0.000	0.000	0.000
34	A	34	SER	0	0.015	0.002	42.122	0.000	0.000	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.823	0.915	41.958	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	36	MET	0	-0.046	-0.021	42.570	0.000	0.000	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.025	-0.019	37.982	0.002	0.002	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.042	0.020	37.346	0.000	0.000	0.000	0.000	0.000	0.000
39	A	39	ILE	0	-0.074	-0.016	36.467	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.797	0.882	38.874	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.906	-0.952	38.386	0.004	0.004	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.790	0.897	36.472	-0.014	-0.014	0.000	0.000	0.000	0.000
43	A	43	HIS	1	0.848	0.938	34.199	-0.013	-0.013	0.000	0.000	0.000	0.000
44	A	44	TRP	0	-0.052	-0.032	35.565	0.003	0.003	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.016	0.003	34.129	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.859	-0.909	36.250	0.016	0.016	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.948	-0.987	38.194	0.024	0.024	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.992	-0.986	39.238	0.021	0.021	0.000	0.000	0.000	0.000
49	A	49	GLN	0	0.014	0.008	33.737	0.000	0.000	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.736	-0.860	33.093	0.051	0.051	0.000	0.000	0.000	0.000
51	A	51	THR	0	-0.047	-0.057	27.652	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	52	SER	0	-0.010	-0.041	27.555	0.003	0.003	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.791	-0.871	27.849	0.035	0.035	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.067	-0.026	28.518	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	55	ALA	0	0.002	-0.015	24.173	0.000	0.000	0.000	0.000	0.000	0.000
56	A	56	TYR	0	0.005	-0.002	23.991	0.005	0.005	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.898	-0.946	25.133	0.015	0.015	0.000	0.000	0.000	0.000
58	A	58	ALA	0	-0.073	-0.045	23.075	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	59	SER	0	0.008	-0.025	20.563	0.009	0.009	0.000	0.000	0.000	0.000
60	A	60	VAL	0	0.035	0.021	20.616	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.837	0.923	22.266	-0.024	-0.024	0.000	0.000	0.000	0.000
62	A	62	ALA	0	0.017	0.022	17.599	-0.013	-0.013	0.000	0.000	0.000	0.000
63	A	63	ILE	0	0.011	0.010	17.368	0.002	0.002	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.009	0.009	18.091	-0.020	-0.020	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.863	-0.931	18.208	-0.054	-0.054	0.000	0.000	0.000	0.000
66	A	66	ALA	0	0.002	-0.009	14.146	-0.016	-0.016	0.000	0.000	0.000	0.000
67	A	67	GLY	0	-0.106	-0.025	15.146	-0.035	-0.035	0.000	0.000	0.000	0.000
68	A	68	ILE	0	-0.092	-0.044	12.790	-0.030	-0.030	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.014	-0.005	16.253	0.033	0.033	0.000	0.000	0.000	0.000
70	A	70	PRO	0	0.055	0.019	16.731	0.006	0.006	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.893	-0.953	17.628	-0.023	-0.023	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.899	-0.937	12.899	-0.159	-0.159	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.071	-0.032	12.412	0.018	0.018	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.744	-0.869	9.475	-0.036	-0.036	0.000	0.000	0.000	0.000
75	A	75	MET	0	-0.080	-0.046	12.499	0.062	0.062	0.000	0.000	0.000	0.000
76	A	76	ILE	0	-0.006	0.006	14.435	0.017	0.017	0.000	0.000	0.000	0.000
77	A	77	ILE	0	-0.010	-0.010	13.700	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	78	VAL	0	0.006	0.004	17.599	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	79	ALA	0	-0.042	-0.005	20.055	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	80	THR	0	0.011	-0.021	21.758	-0.017	-0.017	0.000	0.000	0.000	0.000
81	A	81	ALA	0	-0.070	-0.044	25.531	0.005	0.005	0.000	0.000	0.000	0.000
82	A	82	THR	0	-0.073	-0.060	28.669	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.084	0.051	29.009	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.794	-0.879	29.549	0.056	0.056	0.000	0.000	0.000	0.000
85	A	85	MET	0	-0.040	-0.018	31.184	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	86	PRO	0	-0.048	-0.011	30.113	0.006	0.006	0.000	0.000	0.000	0.000
87	A	87	PHE	0	-0.027	-0.009	29.160	0.008	0.008	0.000	0.000	0.000	0.000
88	A	88	PRO	0	0.027	-0.008	28.953	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	89	THR	0	-0.027	-0.016	24.942	0.000	0.000	0.000	0.000	0.000	0.000
90	A	90	VAL	0	0.047	0.010	24.717	-0.008	-0.008	0.000	0.000	0.000	0.000
91	A	91	ALA	0	0.012	0.002	20.863	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	92	ASN	0	-0.038	-0.006	22.686	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	93	MET	0	-0.007	-0.002	24.834	-0.009	-0.009	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.001	0.009	21.586	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	95	GLN	0	-0.010	-0.008	21.388	-0.016	-0.016	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.999	-0.994	22.595	0.027	0.027	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.837	0.907	25.940	-0.042	-0.042	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.060	-0.035	20.430	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	99	GLY	0	-0.024	0.005	23.039	-0.009	-0.009	0.000	0.000	0.000	0.000
100	A	100	THR	0	-0.040	-0.004	17.841	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	101	GLY	0	0.058	0.035	18.469	-0.009	-0.009	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.884	0.942	19.631	-0.012	-0.012	0.000	0.000	0.000	0.000
103	A	103	VAL	0	-0.023	-0.007	15.119	0.004	0.004	0.000	0.000	0.000	0.000
104	A	104	ALA	0	-0.012	-0.002	16.319	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	105	SER	0	0.003	-0.010	17.271	0.014	0.014	0.000	0.000	0.000	0.000
106	A	106	MET	0	-0.049	-0.019	16.444	-0.023	-0.023	0.000	0.000	0.000	0.000
107	A	107	ASP	-1	-0.678	-0.847	20.210	0.142	0.142	0.000	0.000	0.000	0.000
108	A	108	GLN	0	-0.055	-0.031	16.782	-0.010	-0.010	0.000	0.000	0.000	0.000
109	A	109	LEU	0	0.008	-0.001	21.764	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	110	ALA	0	0.054	0.013	21.890	0.002	0.002	0.000	0.000	0.000	0.000
111	A	111	ALA	0	0.032	0.021	24.024	-0.008	-0.008	0.000	0.000	0.000	0.000
112	A	112	CYS	0	-0.029	0.008	24.619	0.007	0.007	0.000	0.000	0.000	0.000
113	A	113	SER	0	-0.002	0.005	21.902	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	114	GLY	0	-0.049	-0.033	20.402	0.015	0.015	0.000	0.000	0.000	0.000
115	A	115	PHE	0	0.096	0.037	17.639	0.027	0.027	0.000	0.000	0.000	0.000
116	A	116	MET	0	-0.032	0.012	16.438	0.027	0.027	0.000	0.000	0.000	0.000
117	A	117	TYR	0	-0.001	-0.010	15.223	0.037	0.037	0.000	0.000	0.000	0.000
118	A	118	SER	0	0.025	0.030	15.243	0.049	0.049	0.000	0.000	0.000	0.000
119	A	119	MET	0	-0.003	0.009	12.585	0.080	0.080	0.000	0.000	0.000	0.000
120	A	120	ILE	0	-0.011	-0.021	11.069	0.136	0.136	0.000	0.000	0.000	0.000
121	A	121	THR	0	-0.024	-0.031	10.542	0.122	0.122	0.000	0.000	0.000	0.000
122	A	122	ALA	0	0.031	0.009	10.372	0.105	0.105	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.921	0.966	5.061	0.852	0.852	0.000	0.000	0.000	0.000
124	A	124	GLN	0	-0.072	-0.046	6.000	0.939	0.939	0.000	0.000	0.000	0.000
125	A	125	TYR	0	-0.003	0.005	7.807	0.158	0.158	0.000	0.000	0.000	0.000
126	A	126	VAL	0	0.015	0.028	2.981	-1.062	-0.696	1.196	-0.339	-1.224	0.003
127	A	127	GLN	0	-0.009	0.001	2.840	-0.762	0.104	4.407	-2.112	-3.161	-0.006
128	A	128	SER	0	-0.112	-0.065	3.897	-0.852	-1.910	-0.032	1.405	-0.315	-0.001
129	A	129	GLY	0	0.008	0.002	3.471	-0.952	-0.677	0.017	-0.073	-0.219	0.000
130	A	130	ASP	-1	-0.944	-0.962	4.326	-0.400	-0.325	-0.001	-0.003	-0.072	0.000
131	A	131	TYR	0	-0.074	-0.045	6.113	-0.047	-0.047	0.000	0.000	0.000	0.000
132	A	132	HIS	0	-0.038	-0.021	5.171	-0.392	-0.262	-0.001	0.000	-0.129	0.000
133	A	133	ASN	0	-0.034	-0.029	6.408	0.279	0.279	0.000	0.000	0.000	0.000
134	A	134	ILE	0	-0.014	0.015	9.443	-0.043	-0.043	0.000	0.000	0.000	0.000
135	A	135	LEU	0	0.003	0.007	11.729	0.005	0.005	0.000	0.000	0.000	0.000
136	A	136	VAL	0	-0.022	-0.010	13.165	0.019	0.019	0.000	0.000	0.000	0.000
137	A	137	VAL	0	0.023	-0.002	15.933	-0.037	-0.037	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.022	0.016	19.627	0.015	0.015	0.000	0.000	0.000	0.000
139	A	139	ALA	0	-0.019	-0.013	21.941	-0.016	-0.016	0.000	0.000	0.000	0.000
140	A	140	ASP	-1	-0.719	-0.837	25.446	0.087	0.087	0.000	0.000	0.000	0.000
141	A	141	LYS	1	0.884	0.972	28.918	-0.040	-0.040	0.000	0.000	0.000	0.000
142	A	142	LEU	0	0.043	0.003	30.841	0.000	0.000	0.000	0.000	0.000	0.000
143	A	143	SER	0	-0.030	-0.016	34.186	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.837	0.912	32.910	-0.056	-0.056	0.000	0.000	0.000	0.000
145	A	145	ILE	0	-0.039	-0.022	33.850	0.000	0.000	0.000	0.000	0.000	0.000
146	A	146	THR	0	-0.029	-0.022	37.532	0.000	0.000	0.000	0.000	0.000	0.000
147	A	147	ASP	-1	-0.800	-0.886	39.707	0.026	0.026	0.000	0.000	0.000	0.000
148	A	148	LEU	0	0.020	-0.004	42.848	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	149	THR	0	-0.045	-0.038	45.348	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.845	-0.905	42.864	0.025	0.025	0.000	0.000	0.000	0.000
151	A	151	ARG	1	0.874	0.915	43.843	-0.013	-0.013	0.000	0.000	0.000	0.000
152	A	152	SER	0	-0.048	-0.030	42.140	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	153	THR	0	-0.040	-0.048	38.728	0.001	0.001	0.000	0.000	0.000	0.000
154	A	154	ALA	0	-0.018	-0.003	39.410	0.001	0.001	0.000	0.000	0.000	0.000
155	A	155	VAL	0	-0.029	-0.006	40.908	0.000	0.000	0.000	0.000	0.000	0.000
156	A	156	LEU	0	-0.075	-0.036	35.386	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	157	PHE	0	-0.023	-0.016	33.171	0.001	0.001	0.000	0.000	0.000	0.000
158	A	158	GLY	0	0.046	0.034	34.028	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	159	ASP	-1	-0.782	-0.865	32.033	0.040	0.040	0.000	0.000	0.000	0.000
160	A	160	GLY	0	-0.005	-0.013	29.340	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	161	ALA	0	-0.022	-0.018	25.100	0.008	0.008	0.000	0.000	0.000	0.000
162	A	162	GLY	0	0.004	-0.011	22.445	-0.013	-0.013	0.000	0.000	0.000	0.000
163	A	163	ALA	0	-0.018	-0.015	19.016	0.016	0.016	0.000	0.000	0.000	0.000
164	A	164	VAL	0	0.010	-0.004	14.200	-0.028	-0.028	0.000	0.000	0.000	0.000
165	A	165	ILE	0	0.013	0.024	11.368	0.029	0.029	0.000	0.000	0.000	0.000
166	A	166	ILE	0	-0.058	-0.032	7.749	-0.025	-0.025	0.000	0.000	0.000	0.000
167	A	167	GLY	0	0.105	0.031	6.323	-0.077	-0.077	0.000	0.000	0.000	0.000
168	A	168	GLU	-1	-0.929	-0.971	2.547	-12.188	-7.395	2.962	-3.038	-4.717	-0.037
169	A	169	VAL	0	-0.088	-0.028	5.068	-0.797	-0.670	0.002	-0.023	-0.106	0.000
170	A	170	SER	0	-0.062	-0.047	6.128	-0.352	-0.352	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.901	-0.963	6.683	-0.571	-0.571	0.000	0.000	0.000	0.000
172	A	172	GLY	0	-0.014	0.004	7.417	0.201	0.201	0.000	0.000	0.000	0.000
173	A	173	ARG	1	0.730	0.844	8.945	0.420	0.420	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.018	0.017	8.093	-0.241	-0.241	0.000	0.000	0.000	0.000
175	A	175	ILE	0	-0.052	-0.042	8.202	0.026	0.026	0.000	0.000	0.000	0.000
176	A	176	ILE	0	-0.024	-0.003	8.451	-0.268	-0.268	0.000	0.000	0.000	0.000
177	A	177	SER	0	-0.038	-0.034	10.187	-0.025	-0.025	0.000	0.000	0.000	0.000
178	A	178	TYR	0	-0.014	-0.036	10.019	0.064	0.064	0.000	0.000	0.000	0.000
179	A	179	GLU	-1	-0.739	-0.825	14.488	0.046	0.046	0.000	0.000	0.000	0.000
180	A	180	MET	0	-0.004	0.008	15.131	0.013	0.013	0.000	0.000	0.000	0.000
181	A	181	GLY	0	0.015	0.010	19.060	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	182	SER	0	-0.025	-0.022	22.606	0.002	0.002	0.000	0.000	0.000	0.000
183	A	183	ASP	-1	-0.798	-0.882	25.643	0.058	0.058	0.000	0.000	0.000	0.000
184	A	184	GLY	0	0.032	0.022	29.363	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	185	THR	0	-0.083	-0.059	31.545	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	186	GLY	0	-0.019	-0.021	33.191	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	187	GLY	0	0.046	0.026	33.650	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	188	LYS	1	0.895	0.930	34.455	-0.043	-0.043	0.000	0.000	0.000	0.000
189	A	189	HIS	0	-0.045	-0.019	36.066	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	190	LEU	0	0.018	-0.001	32.467	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	191	TYR	0	-0.036	0.012	34.206	0.004	0.004	0.000	0.000	0.000	0.000
192	A	192	LEU	0	0.039	0.034	34.583	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	193	ASP	-1	-0.913	-0.978	37.015	0.040	0.040	0.000	0.000	0.000	0.000
194	A	194	LYS	1	0.941	0.953	38.762	-0.054	-0.054	0.000	0.000	0.000	0.000
195	A	195	ASP	-1	-0.895	-0.923	40.863	0.039	0.039	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.083	-0.036	43.065	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	197	GLY	0	0.068	0.033	40.193	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	198	LYS	1	0.826	0.914	39.589	-0.033	-0.033	0.000	0.000	0.000	0.000
199	A	199	LEU	0	0.018	0.014	34.697	0.002	0.002	0.000	0.000	0.000	0.000
200	A	200	LYS	1	0.852	0.934	38.270	-0.037	-0.037	0.000	0.000	0.000	0.000
201	A	201	MET	0	0.036	0.011	36.698	0.003	0.003	0.000	0.000	0.000	0.000
202	A	202	ASN	0	-0.010	0.005	38.941	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	203	GLY	0	0.057	0.019	39.152	0.001	0.001	0.000	0.000	0.000	0.000
204	A	204	ARG	1	0.960	0.975	38.912	-0.025	-0.025	0.000	0.000	0.000	0.000
205	A	205	GLU	-1	-0.858	-0.907	38.509	0.028	0.028	0.000	0.000	0.000	0.000
206	A	206	VAL	0	0.048	0.012	33.760	0.001	0.001	0.000	0.000	0.000	0.000
207	A	207	PHE	0	-0.019	-0.007	34.514	0.001	0.001	0.000	0.000	0.000	0.000
208	A	208	LYS	1	0.861	0.904	35.304	-0.028	-0.028	0.000	0.000	0.000	0.000
209	A	209	PHE	0	-0.024	-0.007	28.477	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.029	0.021	30.695	0.000	0.000	0.000	0.000	0.000	0.000
211	A	211	VAL	0	-0.019	-0.018	30.423	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	212	ARG	1	0.891	0.961	31.379	-0.034	-0.034	0.000	0.000	0.000	0.000
213	A	213	ILE	0	0.031	0.032	25.780	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	214	MET	0	0.006	0.013	25.862	0.000	0.000	0.000	0.000	0.000	0.000
215	A	215	GLY	0	0.027	0.027	26.065	-0.006	-0.006	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.906	-0.966	26.524	0.013	0.013	0.000	0.000	0.000	0.000
217	A	217	ALA	0	-0.025	-0.024	22.372	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	218	SER	0	0.004	-0.018	21.534	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	219	THR	0	0.000	-0.011	21.658	-0.013	-0.013	0.000	0.000	0.000	0.000
220	A	220	ARG	1	0.819	0.879	20.787	-0.040	-0.040	0.000	0.000	0.000	0.000
221	A	221	VAL	0	-0.029	-0.001	16.884	-0.009	-0.009	0.000	0.000	0.000	0.000
222	A	222	VAL	0	0.031	0.027	16.899	-0.033	-0.033	0.000	0.000	0.000	0.000
223	A	223	GLU	-1	-0.891	-0.934	18.470	-0.043	-0.043	0.000	0.000	0.000	0.000
224	A	224	LYN	0	-0.057	-0.003	12.304	-0.027	-0.027	0.000	0.000	0.000	0.000
225	A	225	ALA	0	-0.063	-0.038	13.812	-0.029	-0.029	0.000	0.000	0.000	0.000
226	A	226	ASN	0	-0.126	-0.072	14.873	-0.019	-0.019	0.000	0.000	0.000	0.000
227	A	227	LEU	0	-0.008	0.006	15.936	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	228	THR	0	0.003	-0.017	19.041	0.017	0.017	0.000	0.000	0.000	0.000
229	A	229	SER	0	-0.051	-0.027	22.571	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	230	ASP	-1	-0.951	-0.987	24.568	-0.063	-0.063	0.000	0.000	0.000	0.000
231	A	231	ASP	-1	-0.848	-0.908	19.501	-0.135	-0.135	0.000	0.000	0.000	0.000
232	A	232	ILE	0	-0.062	-0.023	20.312	-0.007	-0.007	0.000	0.000	0.000	0.000
233	A	233	ASP	-1	-0.782	-0.868	20.794	-0.111	-0.111	0.000	0.000	0.000	0.000
234	A	234	LEU	0	-0.046	-0.037	22.284	0.013	0.013	0.000	0.000	0.000	0.000
235	A	235	PHE	0	0.019	0.005	22.271	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	236	ILE	0	-0.006	-0.023	21.565	0.005	0.005	0.000	0.000	0.000	0.000
237	A	237	PRO	0	-0.007	0.015	22.875	0.010	0.010	0.000	0.000	0.000	0.000
238	A	238	HIS	0	0.019	0.008	25.154	0.000	0.000	0.000	0.000	0.000	0.000
239	A	239	GLN	0	0.038	-0.004	26.238	-0.007	-0.007	0.000	0.000	0.000	0.000
240	A	240	ALA	0	-0.006	-0.011	29.490	0.002	0.002	0.000	0.000	0.000	0.000
241	A	241	ASN	0	0.024	-0.026	31.640	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	242	ILE	0	0.067	0.043	33.925	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	243	ARG	1	0.859	0.921	34.953	-0.014	-0.014	0.000	0.000	0.000	0.000
244	A	244	ILE	0	-0.039	-0.015	31.406	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	245	MET	0	-0.032	0.015	29.930	0.001	0.001	0.000	0.000	0.000	0.000
246	A	246	GLU	-1	-0.763	-0.855	31.225	-0.012	-0.012	0.000	0.000	0.000	0.000
247	A	247	SER	0	0.014	0.027	33.449	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	248	ALA	0	0.014	0.002	28.556	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	249	ARG	1	0.841	0.894	29.048	0.012	0.012	0.000	0.000	0.000	0.000
250	A	250	GLU	-1	-1.001	-1.018	30.116	-0.005	-0.005	0.000	0.000	0.000	0.000
251	A	251	ARG	1	0.856	0.921	30.145	-0.011	-0.011	0.000	0.000	0.000	0.000
252	A	252	LEU	0	-0.018	0.015	23.952	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	253	GLY	0	0.008	0.023	27.823	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	254	ILE	0	-0.008	-0.015	25.184	-0.006	-0.006	0.000	0.000	0.000	0.000
255	A	255	SER	0	-0.015	-0.032	29.049	0.007	0.007	0.000	0.000	0.000	0.000
256	A	256	LYS	1	0.878	0.921	30.703	0.011	0.011	0.000	0.000	0.000	0.000
257	A	257	ASP	-1	-0.906	-0.925	31.910	-0.035	-0.035	0.000	0.000	0.000	0.000
258	A	258	LYS	1	0.912	0.953	25.690	0.066	0.066	0.000	0.000	0.000	0.000
259	A	259	MET	0	-0.063	-0.001	26.852	0.001	0.001	0.000	0.000	0.000	0.000
260	A	260	SER	0	-0.054	-0.019	26.175	0.003	0.003	0.000	0.000	0.000	0.000
261	A	261	VAL	0	-0.030	-0.033	28.066	0.005	0.005	0.000	0.000	0.000	0.000
262	A	262	SER	0	0.011	-0.010	28.742	0.000	0.000	0.000	0.000	0.000	0.000
263	A	263	VAL	0	0.019	0.009	31.592	0.002	0.002	0.000	0.000	0.000	0.000
264	A	264	ASN	0	-0.012	-0.015	33.258	0.002	0.002	0.000	0.000	0.000	0.000
265	A	265	LYS	1	0.921	0.968	31.529	0.001	0.001	0.000	0.000	0.000	0.000
266	A	266	TYR	0	0.065	0.026	29.802	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	267	GLY	0	0.015	0.013	33.914	0.003	0.003	0.000	0.000	0.000	0.000
268	A	268	ASN	0	-0.021	-0.011	31.045	0.005	0.005	0.000	0.000	0.000	0.000
269	A	269	THR	0	0.068	0.023	29.018	0.002	0.002	0.000	0.000	0.000	0.000
270	A	270	SER	0	-0.020	-0.052	27.871	0.007	0.007	0.000	0.000	0.000	0.000
271	A	271	ALA	0	-0.026	-0.010	23.182	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	272	ALA	0	0.040	0.038	23.182	0.009	0.009	0.000	0.000	0.000	0.000
273	A	273	SER	0	-0.064	-0.014	25.237	-0.009	-0.009	0.000	0.000	0.000	0.000
274	A	274	ILE	0	0.037	0.003	20.413	-0.006	-0.006	0.000	0.000	0.000	0.000
275	A	275	PRO	0	0.016	0.027	20.525	-0.012	-0.012	0.000	0.000	0.000	0.000
276	A	276	LEU	0	0.024	0.003	22.366	-0.011	-0.011	0.000	0.000	0.000	0.000
277	A	277	SER	0	-0.007	-0.009	25.348	-0.008	-0.008	0.000	0.000	0.000	0.000
278	A	278	ILE	0	-0.013	-0.002	19.025	-0.009	-0.009	0.000	0.000	0.000	0.000
279	A	279	ASP	-1	-0.776	-0.890	23.260	-0.009	-0.009	0.000	0.000	0.000	0.000
280	A	280	GLN	0	-0.105	-0.054	24.899	-0.004	-0.004	0.000	0.000	0.000	0.000
281	A	281	GLU	-1	-0.800	-0.889	24.671	-0.027	-0.027	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.006	0.032	20.653	-0.008	-0.008	0.000	0.000	0.000	0.000
283	A	283	LYS	1	0.772	0.880	24.824	0.002	0.002	0.000	0.000	0.000	0.000
284	A	284	ASN	0	-0.061	-0.020	28.042	0.001	0.001	0.000	0.000	0.000	0.000
285	A	285	GLY	0	-0.027	-0.017	26.860	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	286	LYS	1	0.882	0.932	27.016	0.035	0.035	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.016	0.014	19.657	0.000	0.000	0.000	0.000	0.000	0.000
288	A	288	LYS	1	0.878	0.923	21.190	0.103	0.103	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.816	-0.921	16.454	-0.190	-0.190	0.000	0.000	0.000	0.000
290	A	290	ASP	-1	-0.872	-0.929	14.983	-0.304	-0.304	0.000	0.000	0.000	0.000
291	A	291	ASP	-1	-0.804	-0.861	16.830	-0.112	-0.112	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.033	-0.039	16.109	-0.031	-0.031	0.000	0.000	0.000	0.000
293	A	293	ILE	0	-0.040	-0.016	17.255	0.025	0.025	0.000	0.000	0.000	0.000
294	A	294	VAL	0	-0.003	-0.003	17.707	-0.005	-0.005	0.000	0.000	0.000	0.000
295	A	295	LEU	0	-0.033	-0.017	16.592	0.016	0.016	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.046	0.022	19.850	0.003	0.003	0.000	0.000	0.000	0.000
297	A	297	GLY	0	0.022	-0.006	22.107	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	298	PHE	0	-0.005	-0.020	24.102	0.002	0.002	0.000	0.000	0.000	0.000
299	A	299	GLY	0	0.039	0.022	26.177	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	300	GLY	0	0.009	-0.011	28.140	0.000	0.000	0.000	0.000	0.000	0.000
301	A	301	GLY	0	0.008	0.028	28.814	0.007	0.007	0.000	0.000	0.000	0.000
302	A	302	LEU	0	-0.081	-0.040	29.420	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	303	THR	0	-0.016	-0.023	23.919	0.002	0.002	0.000	0.000	0.000	0.000
304	A	304	TRP	0	-0.020	-0.029	22.369	-0.007	-0.007	0.000	0.000	0.000	0.000
305	A	305	GLY	0	0.025	0.010	19.731	0.018	0.018	0.000	0.000	0.000	0.000
306	A	306	ALA	0	0.018	0.000	18.421	-0.012	-0.012	0.000	0.000	0.000	0.000
307	A	307	MET	0	-0.034	-0.010	12.416	0.022	0.022	0.000	0.000	0.000	0.000
308	A	308	THR	0	0.068	0.051	13.970	0.007	0.007	0.000	0.000	0.000	0.000
309	A	309	ILE	0	-0.017	-0.020	11.483	-0.031	-0.031	0.000	0.000	0.000	0.000
310	A	310	LYS	1	0.879	0.960	12.584	0.366	0.366	0.000	0.000	0.000	0.000
311	A	311	TRP	0	0.047	0.015	12.923	-0.008	-0.008	0.000	0.000	0.000	0.000
312	A	312	GLY	0	0.090	0.033	13.900	-0.041	-0.041	0.000	0.000	0.000	0.000
313	A	313	LYS	1	0.801	0.926	10.323	0.072	0.072	0.000	0.000	0.000	0.000

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