FMO DATABASE

FMODB ID: JL129

Calculation Name: 4JKM-D-Xray372

Preferred Name: Maltose/maltodextrin-binding periplasmic protein

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 4JKM

Chain ID: D

ChEMBL ID: CHEMBL4295571

UniProt ID: P0AEX9

Base Structure: X-ray

Registration Date: 2023-09-20

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	362
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5630332.549213
FMO2-HF: Nuclear repulsion	5492689.075489
FMO2-HF: Total energy	-137643.473724
FMO2-MP2: Total energy	-138051.477211

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(D:18:ILE)

Summations of interaction energy for fragment #1(D:18:ILE)

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.
-14.178	-5.975	1.175	-4.138	-5.239	-0.016

Interaction energy analysis for fragmet #1(D:18:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.021 / q_NPA : -0.009

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	D	20	ILE	0	0.007	0.015	2.728	-4.846	0.638	0.757	-3.232	-3.010	-0.012
4	D	21	ASN	0	-0.035	-0.025	5.149	0.119	0.196	-0.001	-0.003	-0.072	0.000
5	D	22	GLY	0	0.047	0.019	7.978	0.070	0.070	0.000	0.000	0.000	0.000
6	D	23	ASP	-1	-0.847	-0.922	10.572	-0.306	-0.306	0.000	0.000	0.000	0.000
7	D	24	LYS	1	0.924	0.975	12.134	0.281	0.281	0.000	0.000	0.000	0.000
8	D	25	ALA	0	0.047	-0.014	13.753	0.018	0.018	0.000	0.000	0.000	0.000
9	D	26	TYR	0	-0.063	-0.017	11.093	-0.018	-0.018	0.000	0.000	0.000	0.000
10	D	27	ASN	0	-0.049	-0.026	14.286	0.024	0.024	0.000	0.000	0.000	0.000
11	D	28	GLY	0	0.022	0.019	17.670	0.022	0.022	0.000	0.000	0.000	0.000
12	D	29	LEU	0	0.011	0.000	14.304	0.016	0.016	0.000	0.000	0.000	0.000
13	D	30	ALA	0	-0.036	-0.017	17.807	0.004	0.004	0.000	0.000	0.000	0.000
14	D	31	GLU	-1	-0.970	-0.977	19.322	-0.243	-0.243	0.000	0.000	0.000	0.000
15	D	32	VAL	0	-0.066	-0.030	22.019	0.029	0.029	0.000	0.000	0.000	0.000
16	D	33	GLY	0	0.031	0.021	22.305	0.014	0.014	0.000	0.000	0.000	0.000
17	D	34	LYS	1	0.876	0.934	23.118	0.217	0.217	0.000	0.000	0.000	0.000
18	D	35	LYS	1	0.823	0.876	15.448	0.644	0.644	0.000	0.000	0.000	0.000
19	D	36	PHE	0	0.035	0.041	20.997	0.010	0.010	0.000	0.000	0.000	0.000
20	D	37	GLU	-1	-0.862	-0.914	14.995	-0.718	-0.718	0.000	0.000	0.000	0.000
21	D	38	LYS	1	0.762	0.879	15.610	0.523	0.523	0.000	0.000	0.000	0.000
22	D	39	ASP	-1	-0.825	-0.923	13.780	-0.634	-0.634	0.000	0.000	0.000	0.000
23	D	40	THR	-1	-0.796	-0.892	8.515	-1.962	-1.962	0.000	0.000	0.000	0.000
24	D	41	GLY	0	0.044	0.033	8.888	0.189	0.189	0.000	0.000	0.000	0.000
25	D	42	ILE	0	-0.032	-0.015	7.011	0.244	0.244	0.000	0.000	0.000	0.000
26	D	43	LYS	1	0.792	0.909	6.893	0.060	0.060	0.000	0.000	0.000	0.000
27	D	44	VAL	0	-0.015	-0.043	8.380	0.221	0.221	0.000	0.000	0.000	0.000
28	D	45	THR	0	0.034	0.014	11.020	-0.077	-0.077	0.000	0.000	0.000	0.000
29	D	46	VAL	0	-0.043	-0.015	14.478	-0.002	-0.002	0.000	0.000	0.000	0.000
30	D	47	GLU	-1	-0.814	-0.927	11.658	-0.281	-0.281	0.000	0.000	0.000	0.000
31	D	48	HIS	-1	-0.828	-0.904	10.747	-0.606	-0.606	0.000	0.000	0.000	0.000
32	D	49	PRO	0	-0.057	-0.016	13.257	-0.027	-0.027	0.000	0.000	0.000	0.000
33	D	50	ASP	-1	-0.928	-0.967	15.104	-0.295	-0.295	0.000	0.000	0.000	0.000
34	D	51	LYS	1	0.805	0.930	9.798	1.250	1.250	0.000	0.000	0.000	0.000
35	D	52	LEU	0	-0.095	-0.048	14.218	-0.012	-0.012	0.000	0.000	0.000	0.000
36	D	53	GLU	-1	-0.962	-0.986	17.045	-0.258	-0.258	0.000	0.000	0.000	0.000
37	D	54	GLU	-1	-0.709	-0.852	15.103	-0.589	-0.589	0.000	0.000	0.000	0.000
38	D	55	LYS	1	0.766	0.867	16.324	0.576	0.576	0.000	0.000	0.000	0.000
39	D	56	PHE	0	-0.040	-0.023	19.483	0.030	0.030	0.000	0.000	0.000	0.000
40	D	57	PRO	0	0.034	0.016	21.573	0.017	0.017	0.000	0.000	0.000	0.000
41	D	58	GLN	0	-0.083	-0.033	20.715	0.031	0.031	0.000	0.000	0.000	0.000
42	D	59	VAL	0	0.005	0.011	23.037	-0.018	-0.018	0.000	0.000	0.000	0.000
43	D	60	ALA	0	0.010	-0.004	24.424	0.015	0.015	0.000	0.000	0.000	0.000
44	D	61	ALA	0	-0.041	0.003	26.020	0.011	0.011	0.000	0.000	0.000	0.000
45	D	62	THR	0	-0.064	-0.076	22.483	0.005	0.005	0.000	0.000	0.000	0.000
46	D	63	GLY	0	0.009	0.009	20.410	0.004	0.004	0.000	0.000	0.000	0.000
47	D	64	ASP	-1	-0.780	-0.884	15.144	-0.671	-0.671	0.000	0.000	0.000	0.000
48	D	65	GLY	0	0.015	0.004	14.975	0.075	0.075	0.000	0.000	0.000	0.000
49	D	66	PRO	0	-0.114	-0.047	10.063	0.050	0.050	0.000	0.000	0.000	0.000
50	D	67	ASP	-1	-0.771	-0.890	7.425	-2.689	-2.689	0.000	0.000	0.000	0.000
51	D	68	ILE	0	0.013	0.014	9.909	0.118	0.118	0.000	0.000	0.000	0.000
52	D	69	ILE	0	-0.019	0.004	13.326	0.026	0.026	0.000	0.000	0.000	0.000
53	D	70	PHE	0	0.039	0.014	16.239	0.057	0.057	0.000	0.000	0.000	0.000
54	D	71	TRP	0	-0.041	-0.029	20.054	0.015	0.015	0.000	0.000	0.000	0.000
55	D	72	ALA	0	0.037	0.029	23.043	0.005	0.005	0.000	0.000	0.000	0.000
56	D	73	HIS	0	-0.001	-0.018	24.731	-0.019	-0.019	0.000	0.000	0.000	0.000
57	D	74	ASP	-1	-0.886	-0.946	25.814	-0.167	-0.167	0.000	0.000	0.000	0.000
58	D	75	ARG	1	0.913	0.951	24.017	0.223	0.223	0.000	0.000	0.000	0.000
59	D	76	PHE	0	0.015	0.004	19.943	-0.002	-0.002	0.000	0.000	0.000	0.000
60	D	77	GLY	0	0.037	0.026	22.552	-0.002	-0.002	0.000	0.000	0.000	0.000
61	D	78	GLY	0	-0.024	-0.011	24.643	0.009	0.009	0.000	0.000	0.000	0.000
62	D	79	TYR	0	0.029	-0.008	18.911	0.014	0.014	0.000	0.000	0.000	0.000
63	D	80	ALA	0	0.025	0.024	20.076	-0.004	-0.004	0.000	0.000	0.000	0.000
64	D	81	GLN	0	-0.031	0.000	21.097	0.015	0.015	0.000	0.000	0.000	0.000
65	D	82	SER	0	-0.070	-0.035	21.116	0.019	0.019	0.000	0.000	0.000	0.000
66	D	83	GLY	0	-0.016	-0.001	18.795	-0.007	-0.007	0.000	0.000	0.000	0.000
67	D	84	LEU	0	-0.052	-0.035	15.894	-0.024	-0.024	0.000	0.000	0.000	0.000
68	D	85	LEU	0	-0.028	-0.014	15.324	-0.051	-0.051	0.000	0.000	0.000	0.000
69	D	86	ALA	0	0.025	0.023	12.652	0.055	0.055	0.000	0.000	0.000	0.000
70	D	87	GLU	-1	-0.944	-0.973	14.784	-0.130	-0.130	0.000	0.000	0.000	0.000
71	D	88	ILE	0	-0.026	-0.004	15.147	0.003	0.003	0.000	0.000	0.000	0.000
72	D	89	THR	0	-0.073	-0.037	16.076	0.019	0.019	0.000	0.000	0.000	0.000
73	D	90	PRO	0	0.090	0.079	17.862	0.015	0.015	0.000	0.000	0.000	0.000
74	D	91	ASP	-1	-0.830	-0.924	19.820	-0.042	-0.042	0.000	0.000	0.000	0.000
75	D	92	LYS	1	0.838	0.870	22.643	0.047	0.047	0.000	0.000	0.000	0.000
76	D	93	ALA	0	-0.018	-0.010	25.330	-0.003	-0.003	0.000	0.000	0.000	0.000
77	D	94	PHE	0	0.072	0.028	20.618	-0.001	-0.001	0.000	0.000	0.000	0.000
78	D	95	GLN	0	-0.054	-0.035	23.439	-0.009	-0.009	0.000	0.000	0.000	0.000
79	D	96	ASP	-1	-0.820	-0.871	25.808	-0.066	-0.066	0.000	0.000	0.000	0.000
80	D	97	LYS	1	0.847	0.949	22.564	0.147	0.147	0.000	0.000	0.000	0.000
81	D	98	LEU	0	0.032	0.031	23.640	-0.004	-0.004	0.000	0.000	0.000	0.000
82	D	99	TYR	0	0.020	0.021	28.136	0.017	0.017	0.000	0.000	0.000	0.000
83	D	100	PRO	0	-0.002	-0.010	30.169	-0.008	-0.008	0.000	0.000	0.000	0.000
84	D	101	PHE	0	0.056	0.022	30.863	-0.003	-0.003	0.000	0.000	0.000	0.000
85	D	102	THR	0	0.011	-0.002	28.138	-0.008	-0.008	0.000	0.000	0.000	0.000
86	D	103	TRP	0	0.012	-0.012	21.875	-0.017	-0.017	0.000	0.000	0.000	0.000
87	D	104	ASP	-1	-0.875	-0.911	27.112	-0.105	-0.105	0.000	0.000	0.000	0.000
88	D	105	ALA	0	-0.026	0.003	27.723	0.001	0.001	0.000	0.000	0.000	0.000
89	D	106	VAL	0	-0.020	0.000	22.673	-0.007	-0.007	0.000	0.000	0.000	0.000
90	D	107	ARG	1	0.884	0.940	23.234	0.107	0.107	0.000	0.000	0.000	0.000
91	D	108	TYR	0	0.048	0.021	23.699	0.010	0.010	0.000	0.000	0.000	0.000
92	D	109	ASN	0	0.011	-0.008	24.828	0.010	0.010	0.000	0.000	0.000	0.000
93	D	110	GLY	0	-0.028	-0.007	26.984	0.009	0.009	0.000	0.000	0.000	0.000
94	D	111	LYS	1	0.855	0.939	18.185	0.209	0.209	0.000	0.000	0.000	0.000
95	D	112	LEU	0	0.014	0.000	21.104	-0.008	-0.008	0.000	0.000	0.000	0.000
96	D	113	ILE	0	-0.029	-0.031	18.761	-0.005	-0.005	0.000	0.000	0.000	0.000
97	D	114	ALA	0	0.000	0.003	18.352	-0.040	-0.040	0.000	0.000	0.000	0.000
98	D	115	TYR	0	0.068	0.033	15.867	0.056	0.056	0.000	0.000	0.000	0.000
99	D	116	PRO	0	0.003	0.005	20.593	-0.020	-0.020	0.000	0.000	0.000	0.000
100	D	117	ILE	0	0.013	0.016	20.464	-0.001	-0.001	0.000	0.000	0.000	0.000
101	D	118	ALA	0	0.001	0.017	24.477	0.018	0.018	0.000	0.000	0.000	0.000
102	D	119	VAL	0	-0.039	-0.035	27.821	-0.002	-0.002	0.000	0.000	0.000	0.000
103	D	120	GLU	-1	-0.881	-0.947	31.060	-0.146	-0.146	0.000	0.000	0.000	0.000
104	D	121	ALA	0	0.010	-0.004	33.713	0.001	0.001	0.000	0.000	0.000	0.000
105	D	122	LEU	0	-0.016	0.004	37.256	0.002	0.002	0.000	0.000	0.000	0.000
106	D	123	SER	0	0.000	-0.004	40.776	0.003	0.003	0.000	0.000	0.000	0.000
107	D	124	LEU	0	0.002	-0.002	43.189	0.001	0.001	0.000	0.000	0.000	0.000
108	D	125	ILE	0	-0.013	0.004	43.654	0.001	0.001	0.000	0.000	0.000	0.000
109	D	126	TYR	0	-0.011	-0.009	47.564	0.002	0.002	0.000	0.000	0.000	0.000
110	D	127	ASN	0	0.056	0.016	50.962	0.000	0.000	0.000	0.000	0.000	0.000
111	D	128	LYS	1	0.910	0.940	48.888	0.067	0.067	0.000	0.000	0.000	0.000
112	D	129	ASP	-1	-0.886	-0.923	54.498	-0.051	-0.051	0.000	0.000	0.000	0.000
113	D	130	LEU	0	-0.093	-0.049	57.263	0.002	0.002	0.000	0.000	0.000	0.000
114	D	131	LEU	0	-0.040	-0.035	55.628	0.002	0.002	0.000	0.000	0.000	0.000
115	D	132	PRO	0	0.018	0.018	55.520	-0.002	-0.002	0.000	0.000	0.000	0.000
116	D	133	ASN	0	-0.060	-0.043	55.624	-0.001	-0.001	0.000	0.000	0.000	0.000
117	D	134	PRO	0	0.024	0.033	51.745	0.002	0.002	0.000	0.000	0.000	0.000
118	D	135	PRO	0	-0.024	-0.003	54.530	0.001	0.001	0.000	0.000	0.000	0.000
119	D	136	LYS	1	0.932	0.957	52.619	0.045	0.045	0.000	0.000	0.000	0.000
120	D	137	THR	0	-0.092	-0.039	52.753	-0.001	-0.001	0.000	0.000	0.000	0.000
121	D	138	TRP	0	0.071	-0.002	49.281	0.001	0.001	0.000	0.000	0.000	0.000
122	D	139	GLU	-1	-0.847	-0.947	54.951	-0.047	-0.047	0.000	0.000	0.000	0.000
123	D	140	GLU	-1	-0.823	-0.886	57.162	-0.044	-0.044	0.000	0.000	0.000	0.000
124	D	141	ILE	0	-0.001	-0.004	54.046	0.001	0.001	0.000	0.000	0.000	0.000
125	D	142	PRO	0	0.030	0.019	58.686	0.001	0.001	0.000	0.000	0.000	0.000
126	D	143	ALA	0	-0.005	-0.012	61.731	0.001	0.001	0.000	0.000	0.000	0.000
127	D	144	LEU	0	0.014	0.014	58.333	0.001	0.001	0.000	0.000	0.000	0.000
128	D	145	ASP	-1	-0.733	-0.845	60.386	-0.047	-0.047	0.000	0.000	0.000	0.000
129	D	146	LYS	1	0.903	0.954	62.073	0.040	0.040	0.000	0.000	0.000	0.000
130	D	147	GLU	-1	-0.826	-0.886	65.004	-0.038	-0.038	0.000	0.000	0.000	0.000
131	D	148	LEU	0	0.027	0.007	59.791	0.001	0.001	0.000	0.000	0.000	0.000
132	D	149	LYS	1	0.830	0.899	61.630	0.046	0.046	0.000	0.000	0.000	0.000
133	D	150	ALA	0	-0.054	-0.010	65.506	0.001	0.001	0.000	0.000	0.000	0.000
134	D	151	LYS	1	0.740	0.858	64.861	0.041	0.041	0.000	0.000	0.000	0.000
135	D	152	GLY	0	-0.013	-0.005	65.597	-0.001	-0.001	0.000	0.000	0.000	0.000
136	D	153	LYS	1	0.843	0.930	60.126	0.047	0.047	0.000	0.000	0.000	0.000
137	D	154	SER	0	0.019	0.003	57.644	0.001	0.001	0.000	0.000	0.000	0.000
138	D	155	ALA	0	0.006	0.005	57.916	-0.001	-0.001	0.000	0.000	0.000	0.000
139	D	156	LEU	0	-0.029	-0.020	51.121	-0.002	-0.002	0.000	0.000	0.000	0.000
140	D	157	MET	0	-0.017	0.009	53.021	0.001	0.001	0.000	0.000	0.000	0.000
141	D	158	PHE	0	0.032	0.010	47.658	-0.002	-0.002	0.000	0.000	0.000	0.000
142	D	159	ASN	0	0.032	0.012	44.267	0.005	0.005	0.000	0.000	0.000	0.000
143	D	160	LEU	0	-0.002	-0.004	47.655	-0.001	-0.001	0.000	0.000	0.000	0.000
144	D	161	GLN	0	-0.046	-0.032	47.274	0.001	0.001	0.000	0.000	0.000	0.000
145	D	162	GLU	-1	-0.806	-0.869	41.937	-0.098	-0.098	0.000	0.000	0.000	0.000
146	D	163	PRO	0	-0.009	-0.006	42.013	0.001	0.001	0.000	0.000	0.000	0.000
147	D	164	TYR	0	0.018	0.003	36.782	0.003	0.003	0.000	0.000	0.000	0.000
148	D	165	PHE	0	0.027	0.002	41.460	0.000	0.000	0.000	0.000	0.000	0.000
149	D	166	THR	0	0.002	0.003	44.272	0.003	0.003	0.000	0.000	0.000	0.000
150	D	167	TRP	0	-0.037	-0.016	41.433	0.005	0.005	0.000	0.000	0.000	0.000
151	D	168	PRO	0	0.005	0.010	43.175	0.002	0.002	0.000	0.000	0.000	0.000
152	D	169	LEU	0	-0.001	0.002	45.126	0.003	0.003	0.000	0.000	0.000	0.000
153	D	170	ILE	0	-0.034	-0.015	47.183	0.003	0.003	0.000	0.000	0.000	0.000
154	D	171	ALA	0	0.035	0.019	44.422	0.003	0.003	0.000	0.000	0.000	0.000
155	D	172	ALA	0	0.027	0.028	46.104	0.000	0.000	0.000	0.000	0.000	0.000
156	D	173	ASP	-1	-0.875	-0.932	47.620	-0.047	-0.047	0.000	0.000	0.000	0.000
157	D	174	GLY	0	0.014	0.007	46.701	0.002	0.002	0.000	0.000	0.000	0.000
158	D	175	GLY	0	-0.026	0.009	46.314	0.001	0.001	0.000	0.000	0.000	0.000
159	D	176	TYR	0	-0.077	-0.074	41.219	-0.001	-0.001	0.000	0.000	0.000	0.000
160	D	177	ALA	0	-0.003	-0.009	38.662	0.002	0.002	0.000	0.000	0.000	0.000
161	D	178	PHE	0	-0.024	-0.022	36.888	0.003	0.003	0.000	0.000	0.000	0.000
162	D	179	LYS	1	0.889	0.952	38.120	0.056	0.056	0.000	0.000	0.000	0.000
163	D	180	TYR	0	-0.039	-0.041	30.780	-0.003	-0.003	0.000	0.000	0.000	0.000
164	D	181	GLU	-1	-0.895	-0.952	34.812	-0.052	-0.052	0.000	0.000	0.000	0.000
165	D	182	ASN	0	-0.022	-0.012	32.260	-0.002	-0.002	0.000	0.000	0.000	0.000
166	D	183	GLY	0	0.021	0.012	29.089	-0.001	-0.001	0.000	0.000	0.000	0.000
167	D	184	LYS	1	0.834	0.921	28.965	0.081	0.081	0.000	0.000	0.000	0.000
168	D	185	TYR	0	0.076	0.028	31.014	0.001	0.001	0.000	0.000	0.000	0.000
169	D	186	ASP	-1	-0.880	-0.934	34.427	-0.065	-0.065	0.000	0.000	0.000	0.000
170	D	187	ILE	0	-0.024	-0.022	34.218	-0.001	-0.001	0.000	0.000	0.000	0.000
171	D	188	LYS	1	0.808	0.876	38.233	0.062	0.062	0.000	0.000	0.000	0.000
172	D	189	ASP	-1	-0.859	-0.893	41.018	-0.057	-0.057	0.000	0.000	0.000	0.000
173	D	190	VAL	0	0.018	0.004	41.431	-0.004	-0.004	0.000	0.000	0.000	0.000
174	D	191	GLY	0	-0.012	0.007	43.420	0.004	0.004	0.000	0.000	0.000	0.000
175	D	192	VAL	0	0.002	-0.018	44.205	0.000	0.000	0.000	0.000	0.000	0.000
176	D	193	ASP	-1	-0.814	-0.920	46.816	-0.048	-0.048	0.000	0.000	0.000	0.000
177	D	194	ASN	0	-0.030	-0.006	47.626	0.003	0.003	0.000	0.000	0.000	0.000
178	D	195	ALA	0	0.041	-0.004	50.983	0.000	0.000	0.000	0.000	0.000	0.000
179	D	196	GLY	0	0.039	0.036	50.920	0.001	0.001	0.000	0.000	0.000	0.000
180	D	197	ALA	0	0.042	0.021	48.489	-0.001	-0.001	0.000	0.000	0.000	0.000
181	D	198	LYS	1	0.799	0.903	50.339	0.046	0.046	0.000	0.000	0.000	0.000
182	D	199	ALA	0	-0.032	-0.001	53.828	0.001	0.001	0.000	0.000	0.000	0.000
183	D	200	GLY	0	0.067	0.034	51.564	0.001	0.001	0.000	0.000	0.000	0.000
184	D	201	LEU	0	0.006	-0.002	51.321	0.000	0.000	0.000	0.000	0.000	0.000
185	D	202	THR	0	-0.011	-0.024	53.127	0.001	0.001	0.000	0.000	0.000	0.000
186	D	203	PHE	0	-0.008	0.005	55.094	0.001	0.001	0.000	0.000	0.000	0.000
187	D	204	LEU	0	0.020	0.010	50.877	0.000	0.000	0.000	0.000	0.000	0.000
188	D	205	VAL	0	0.014	-0.006	54.926	0.000	0.000	0.000	0.000	0.000	0.000
189	D	206	ASP	-1	-0.820	-0.910	57.495	-0.042	-0.042	0.000	0.000	0.000	0.000
190	D	207	LEU	0	0.004	0.010	55.461	0.002	0.002	0.000	0.000	0.000	0.000
191	D	208	ILE	0	0.018	0.028	54.885	0.001	0.001	0.000	0.000	0.000	0.000
192	D	209	LYS	1	0.879	0.930	59.321	0.044	0.044	0.000	0.000	0.000	0.000
193	D	210	ASN	0	-0.109	-0.051	62.410	0.003	0.003	0.000	0.000	0.000	0.000
194	D	211	LYS	1	0.795	0.896	62.179	0.044	0.044	0.000	0.000	0.000	0.000
195	D	212	HIS	0	-0.064	-0.062	59.708	0.001	0.001	0.000	0.000	0.000	0.000
196	D	213	MET	0	-0.023	0.004	53.364	-0.002	-0.002	0.000	0.000	0.000	0.000
197	D	214	ASN	0	-0.032	-0.035	56.874	0.003	0.003	0.000	0.000	0.000	0.000
198	D	215	ALA	0	0.057	0.034	55.383	-0.002	-0.002	0.000	0.000	0.000	0.000
199	D	216	ASP	-1	-0.851	-0.901	54.224	-0.057	-0.057	0.000	0.000	0.000	0.000
200	D	217	THR	0	-0.097	-0.054	51.608	-0.002	-0.002	0.000	0.000	0.000	0.000
201	D	218	ASP	-1	-0.723	-0.861	48.430	-0.078	-0.078	0.000	0.000	0.000	0.000
202	D	219	TYR	0	-0.063	-0.038	42.583	0.000	0.000	0.000	0.000	0.000	0.000
203	D	220	SER	0	-0.027	-0.024	46.917	-0.001	-0.001	0.000	0.000	0.000	0.000
204	D	221	ILE	0	-0.047	-0.027	48.810	0.002	0.002	0.000	0.000	0.000	0.000
205	D	222	ALA	0	-0.007	-0.001	49.224	0.002	0.002	0.000	0.000	0.000	0.000
206	D	223	GLU	-1	-0.797	-0.874	44.774	-0.092	-0.092	0.000	0.000	0.000	0.000
207	D	224	ALA	0	0.007	0.002	49.122	0.001	0.001	0.000	0.000	0.000	0.000
208	D	225	ALA	0	-0.006	0.001	51.995	0.002	0.002	0.000	0.000	0.000	0.000
209	D	226	PHE	0	-0.019	-0.017	48.855	0.003	0.003	0.000	0.000	0.000	0.000
210	D	227	ASN	0	0.006	-0.005	47.397	0.001	0.001	0.000	0.000	0.000	0.000
211	D	228	LYS	1	0.785	0.883	51.599	0.061	0.061	0.000	0.000	0.000	0.000
212	D	229	GLY	0	0.037	0.037	54.970	0.002	0.002	0.000	0.000	0.000	0.000
213	D	230	GLU	-1	-0.889	-0.940	56.332	-0.054	-0.054	0.000	0.000	0.000	0.000
214	D	231	THR	0	-0.013	-0.002	53.850	0.003	0.003	0.000	0.000	0.000	0.000
215	D	232	ALA	0	0.021	0.019	55.219	-0.001	-0.001	0.000	0.000	0.000	0.000
216	D	233	MET	0	-0.007	0.005	51.843	-0.001	-0.001	0.000	0.000	0.000	0.000
217	D	234	THR	0	-0.004	-0.025	47.543	-0.001	-0.001	0.000	0.000	0.000	0.000
218	D	235	ILE	0	-0.004	-0.003	45.055	0.000	0.000	0.000	0.000	0.000	0.000
219	D	236	ASN	0	0.028	-0.013	42.490	-0.005	-0.005	0.000	0.000	0.000	0.000
220	D	237	GLY	0	0.072	0.034	39.030	0.002	0.002	0.000	0.000	0.000	0.000
221	D	238	PRO	0	0.026	0.003	35.805	0.004	0.004	0.000	0.000	0.000	0.000
222	D	239	TRP	0	-0.012	0.009	35.943	0.000	0.000	0.000	0.000	0.000	0.000
223	D	240	ALA	0	-0.030	-0.010	37.665	0.001	0.001	0.000	0.000	0.000	0.000
224	D	241	TRP	0	0.001	-0.006	37.538	0.005	0.005	0.000	0.000	0.000	0.000
225	D	242	SER	0	0.056	0.040	39.560	0.003	0.003	0.000	0.000	0.000	0.000
226	D	243	ASN	0	-0.053	-0.049	41.596	0.001	0.001	0.000	0.000	0.000	0.000
227	D	244	ILE	0	0.012	0.017	44.488	0.005	0.005	0.000	0.000	0.000	0.000
228	D	245	ASP	-1	-0.770	-0.850	42.614	-0.087	-0.087	0.000	0.000	0.000	0.000
229	D	246	THR	0	-0.072	-0.035	44.689	0.003	0.003	0.000	0.000	0.000	0.000
230	D	247	SER	0	-0.075	-0.035	47.297	0.004	0.004	0.000	0.000	0.000	0.000
231	D	248	LYS	1	0.809	0.891	47.374	0.078	0.078	0.000	0.000	0.000	0.000
232	D	249	VAL	0	0.033	0.043	49.941	0.003	0.003	0.000	0.000	0.000	0.000
233	D	250	ASN	0	-0.025	-0.024	50.479	-0.005	-0.005	0.000	0.000	0.000	0.000
234	D	251	TYR	0	-0.045	-0.038	43.978	0.002	0.002	0.000	0.000	0.000	0.000
235	D	252	GLY	0	-0.010	-0.006	47.301	0.000	0.000	0.000	0.000	0.000	0.000
236	D	253	VAL	0	-0.016	-0.005	42.593	0.000	0.000	0.000	0.000	0.000	0.000
237	D	254	THR	0	0.020	0.006	45.197	0.001	0.001	0.000	0.000	0.000	0.000
238	D	255	VAL	0	0.035	0.009	44.686	-0.003	-0.003	0.000	0.000	0.000	0.000
239	D	256	LEU	0	-0.059	-0.026	43.643	0.003	0.003	0.000	0.000	0.000	0.000
240	D	257	PRO	0	-0.004	0.011	47.284	0.002	0.002	0.000	0.000	0.000	0.000
241	D	258	THR	0	-0.026	-0.016	49.609	-0.001	-0.001	0.000	0.000	0.000	0.000
242	D	259	PHE	0	0.008	-0.007	51.013	0.002	0.002	0.000	0.000	0.000	0.000
243	D	260	LYS	1	0.860	0.936	52.318	0.045	0.045	0.000	0.000	0.000	0.000
244	D	261	GLY	0	-0.031	-0.010	53.694	0.001	0.001	0.000	0.000	0.000	0.000
245	D	262	GLN	0	-0.031	-0.009	48.795	-0.001	-0.001	0.000	0.000	0.000	0.000
246	D	263	PRO	0	0.013	0.000	45.361	0.000	0.000	0.000	0.000	0.000	0.000
247	D	264	SER	0	-0.011	-0.009	45.907	0.000	0.000	0.000	0.000	0.000	0.000
248	D	265	LYS	1	0.866	0.933	41.443	0.069	0.069	0.000	0.000	0.000	0.000
249	D	266	PRO	0	-0.011	0.000	39.930	-0.001	-0.001	0.000	0.000	0.000	0.000
250	D	267	PHE	0	0.014	-0.003	36.491	-0.001	-0.001	0.000	0.000	0.000	0.000
251	D	268	VAL	0	-0.041	-0.009	32.708	-0.002	-0.002	0.000	0.000	0.000	0.000
252	D	269	GLY	0	0.004	0.002	31.292	-0.003	-0.003	0.000	0.000	0.000	0.000
253	D	270	VAL	0	-0.008	-0.019	26.276	0.004	0.004	0.000	0.000	0.000	0.000
254	D	271	LEU	0	-0.004	0.020	23.637	-0.011	-0.011	0.000	0.000	0.000	0.000
255	D	272	SER	0	-0.009	-0.029	22.111	0.013	0.013	0.000	0.000	0.000	0.000
256	D	273	ALA	0	0.050	0.022	17.215	-0.014	-0.014	0.000	0.000	0.000	0.000
257	D	274	GLY	0	-0.018	-0.007	16.844	0.025	0.025	0.000	0.000	0.000	0.000
258	D	275	ILE	0	0.043	0.023	10.598	-0.056	-0.056	0.000	0.000	0.000	0.000
259	D	276	ASN	0	-0.057	-0.053	10.021	0.102	0.102	0.000	0.000	0.000	0.000
260	D	277	ALA	0	0.026	0.014	10.703	-0.037	-0.037	0.000	0.000	0.000	0.000
261	D	278	ALA	0	-0.008	0.001	9.573	0.056	0.056	0.000	0.000	0.000	0.000
262	D	279	SER	0	-0.041	-0.020	4.877	-0.067	-0.067	0.000	0.000	0.000	0.000
263	D	280	PRO	0	-0.030	-0.010	4.182	-0.610	-0.435	0.000	-0.025	-0.149	0.000
264	D	281	ASN	0	0.005	-0.015	2.935	-3.026	-1.869	0.215	-0.509	-0.863	-0.001
265	D	282	LYS	1	0.915	0.965	2.975	-0.727	0.495	0.202	-0.341	-1.083	-0.003
266	D	283	GLU	-1	-0.778	-0.902	4.132	-0.474	-0.386	0.002	-0.028	-0.062	0.000
267	D	284	LEU	0	-0.021	-0.022	7.657	0.125	0.125	0.000	0.000	0.000	0.000
268	D	285	ALA	0	-0.049	-0.030	6.279	0.169	0.169	0.000	0.000	0.000	0.000
269	D	286	LYN	0	0.016	0.010	6.497	0.220	0.220	0.000	0.000	0.000	0.000
270	D	287	GLU	-1	-0.884	-0.934	9.329	-0.103	-0.103	0.000	0.000	0.000	0.000
271	D	288	PHE	0	-0.067	-0.043	11.425	0.081	0.081	0.000	0.000	0.000	0.000
272	D	289	LEU	0	0.050	0.036	10.747	0.018	0.018	0.000	0.000	0.000	0.000
273	D	290	GLU	-1	-0.851	-0.936	12.915	-0.525	-0.525	0.000	0.000	0.000	0.000
274	D	291	ASN	0	-0.116	-0.071	15.555	0.031	0.031	0.000	0.000	0.000	0.000
275	D	292	TYR	0	-0.023	-0.007	15.400	0.056	0.056	0.000	0.000	0.000	0.000
276	D	293	LEU	0	0.005	0.018	17.288	0.017	0.017	0.000	0.000	0.000	0.000
277	D	294	LEU	0	-0.050	-0.025	18.808	0.034	0.034	0.000	0.000	0.000	0.000
278	D	295	THR	0	-0.085	-0.091	21.261	0.021	0.021	0.000	0.000	0.000	0.000
279	D	296	ASP	-1	-0.793	-0.886	23.742	-0.124	-0.124	0.000	0.000	0.000	0.000
280	D	297	GLU	-1	-0.862	-0.908	23.057	-0.133	-0.133	0.000	0.000	0.000	0.000
281	D	298	GLY	0	0.021	0.016	21.672	-0.009	-0.009	0.000	0.000	0.000	0.000
282	D	299	LEU	0	-0.001	-0.017	22.431	-0.012	-0.012	0.000	0.000	0.000	0.000
283	D	300	GLU	-1	-0.782	-0.862	24.927	-0.143	-0.143	0.000	0.000	0.000	0.000
284	D	301	ALA	0	0.015	-0.006	23.936	0.004	0.004	0.000	0.000	0.000	0.000
285	D	302	VAL	0	-0.037	-0.010	21.990	-0.005	-0.005	0.000	0.000	0.000	0.000
286	D	303	ASN	0	-0.010	-0.008	24.875	0.002	0.002	0.000	0.000	0.000	0.000
287	D	304	LYS	1	0.749	0.873	27.853	0.161	0.161	0.000	0.000	0.000	0.000
288	D	305	ASP	-1	-0.886	-0.905	27.123	-0.185	-0.185	0.000	0.000	0.000	0.000
289	D	306	LYS	1	0.796	0.878	27.839	0.195	0.195	0.000	0.000	0.000	0.000
290	D	307	PRO	0	-0.010	0.011	28.915	-0.006	-0.006	0.000	0.000	0.000	0.000
291	D	308	LEU	0	0.027	-0.002	25.163	-0.007	-0.007	0.000	0.000	0.000	0.000
292	D	309	GLY	0	-0.044	-0.010	29.324	0.000	0.000	0.000	0.000	0.000	0.000
293	D	310	ALA	0	0.007	0.008	32.428	0.004	0.004	0.000	0.000	0.000	0.000
294	D	311	VAL	0	0.018	0.006	27.793	-0.013	-0.013	0.000	0.000	0.000	0.000
295	D	312	ALA	0	-0.033	-0.040	26.391	0.013	0.013	0.000	0.000	0.000	0.000
296	D	313	LEU	0	-0.042	-0.011	25.115	0.009	0.009	0.000	0.000	0.000	0.000
297	D	314	LYS	1	0.831	0.887	27.920	0.095	0.095	0.000	0.000	0.000	0.000
298	D	315	SER	0	0.001	-0.026	28.754	0.002	0.002	0.000	0.000	0.000	0.000
299	D	316	TYR	0	0.062	0.022	28.507	0.001	0.001	0.000	0.000	0.000	0.000
300	D	317	GLU	-1	-0.823	-0.922	30.557	-0.118	-0.118	0.000	0.000	0.000	0.000
301	D	318	GLU	-1	-0.977	-0.993	32.697	-0.073	-0.073	0.000	0.000	0.000	0.000
302	D	319	GLU	-1	-0.863	-0.915	33.288	-0.085	-0.085	0.000	0.000	0.000	0.000
303	D	320	LEU	0	0.010	0.013	30.735	0.004	0.004	0.000	0.000	0.000	0.000
304	D	321	ALA	0	-0.023	0.000	35.125	0.002	0.002	0.000	0.000	0.000	0.000
305	D	322	LYS	1	0.744	0.851	36.915	0.092	0.092	0.000	0.000	0.000	0.000
306	D	323	ASP	-1	-0.824	-0.900	38.515	-0.090	-0.090	0.000	0.000	0.000	0.000
307	D	324	PRO	0	0.011	-0.005	40.072	-0.002	-0.002	0.000	0.000	0.000	0.000
308	D	325	ARG	1	0.837	0.902	39.575	0.098	0.098	0.000	0.000	0.000	0.000
309	D	326	ILE	0	0.000	0.010	34.993	-0.003	-0.003	0.000	0.000	0.000	0.000
310	D	327	ALA	0	0.037	0.020	37.791	-0.002	-0.002	0.000	0.000	0.000	0.000
311	D	328	ALA	0	-0.020	0.001	39.568	0.002	0.002	0.000	0.000	0.000	0.000
312	D	329	THR	0	-0.037	-0.018	36.016	0.000	0.000	0.000	0.000	0.000	0.000
313	D	330	MET	0	0.022	0.022	32.482	0.000	0.000	0.000	0.000	0.000	0.000
314	D	331	GLU	-1	-0.831	-0.905	37.047	-0.067	-0.067	0.000	0.000	0.000	0.000
315	D	332	ASN	0	-0.012	-0.015	40.425	0.007	0.007	0.000	0.000	0.000	0.000
316	D	333	ALA	0	0.001	0.012	35.325	0.001	0.001	0.000	0.000	0.000	0.000
317	D	334	GLN	0	-0.053	-0.024	36.054	0.005	0.005	0.000	0.000	0.000	0.000
318	D	335	LYS	1	0.736	0.861	38.081	0.076	0.076	0.000	0.000	0.000	0.000
319	D	336	GLY	0	0.014	0.013	38.979	0.004	0.004	0.000	0.000	0.000	0.000
320	D	337	GLU	-1	-0.839	-0.907	37.593	-0.084	-0.084	0.000	0.000	0.000	0.000
321	D	338	ILE	0	0.025	0.007	31.160	-0.004	-0.004	0.000	0.000	0.000	0.000
322	D	339	MET	0	-0.013	0.013	32.573	0.006	0.006	0.000	0.000	0.000	0.000
323	D	340	PRO	0	0.021	0.013	31.729	-0.009	-0.009	0.000	0.000	0.000	0.000
324	D	341	ASN	0	0.031	0.024	26.909	0.007	0.007	0.000	0.000	0.000	0.000
325	D	342	ILE	0	0.002	0.007	28.458	-0.008	-0.008	0.000	0.000	0.000	0.000
326	D	343	PRO	0	0.056	0.021	29.480	0.002	0.002	0.000	0.000	0.000	0.000
327	D	344	GLN	0	0.006	-0.010	31.825	-0.003	-0.003	0.000	0.000	0.000	0.000
328	D	345	MET	0	0.055	0.034	33.923	0.010	0.010	0.000	0.000	0.000	0.000
329	D	346	SER	0	-0.050	-0.018	34.366	0.001	0.001	0.000	0.000	0.000	0.000
330	D	347	ALA	0	-0.020	-0.012	36.836	0.003	0.003	0.000	0.000	0.000	0.000
331	D	348	PHE	0	0.024	0.020	38.688	0.005	0.005	0.000	0.000	0.000	0.000
332	D	349	TRP	0	0.012	-0.012	35.309	0.007	0.007	0.000	0.000	0.000	0.000
333	D	350	TYR	0	-0.020	-0.014	40.543	0.003	0.003	0.000	0.000	0.000	0.000
334	D	351	ALA	0	0.014	0.016	43.014	0.004	0.004	0.000	0.000	0.000	0.000
335	D	352	VAL	0	0.030	0.012	43.736	0.004	0.004	0.000	0.000	0.000	0.000
336	D	353	ARG	1	0.821	0.886	40.410	0.097	0.097	0.000	0.000	0.000	0.000
337	D	354	THR	0	-0.023	-0.020	46.071	0.003	0.003	0.000	0.000	0.000	0.000
338	D	355	ALA	0	0.003	0.023	48.606	0.003	0.003	0.000	0.000	0.000	0.000
339	D	356	VAL	0	0.020	0.001	48.102	0.003	0.003	0.000	0.000	0.000	0.000
340	D	357	ILE	0	0.030	0.021	48.748	0.003	0.003	0.000	0.000	0.000	0.000
341	D	358	ASN	0	-0.007	-0.005	52.234	0.002	0.002	0.000	0.000	0.000	0.000
342	D	359	ALA	0	0.005	0.011	54.011	0.002	0.002	0.000	0.000	0.000	0.000
343	D	360	ALA	0	-0.032	-0.008	54.530	0.002	0.002	0.000	0.000	0.000	0.000
344	D	361	SER	0	-0.102	-0.071	56.090	0.002	0.002	0.000	0.000	0.000	0.000
345	D	362	GLY	0	-0.001	0.006	58.163	0.002	0.002	0.000	0.000	0.000	0.000
346	D	363	ARG	1	0.810	0.909	55.115	0.055	0.055	0.000	0.000	0.000	0.000
347	D	364	GLN	0	-0.022	-0.018	54.563	-0.001	-0.001	0.000	0.000	0.000	0.000
348	D	365	THR	0	-0.034	-0.041	58.358	-0.001	-0.001	0.000	0.000	0.000	0.000
349	D	366	VAL	0	0.027	-0.002	54.701	-0.001	-0.001	0.000	0.000	0.000	0.000
350	D	367	ASP	-1	-0.831	-0.924	54.795	-0.046	-0.046	0.000	0.000	0.000	0.000
351	D	368	GLU	-1	-0.859	-0.904	55.056	-0.044	-0.044	0.000	0.000	0.000	0.000
352	D	369	ALA	0	0.003	0.015	52.922	-0.001	-0.001	0.000	0.000	0.000	0.000
353	D	370	LEU	0	0.016	-0.002	49.473	-0.002	-0.002	0.000	0.000	0.000	0.000
354	D	371	LYS	1	0.823	0.906	50.248	0.047	0.047	0.000	0.000	0.000	0.000
355	D	372	ASP	-1	-0.825	-0.906	50.867	-0.052	-0.052	0.000	0.000	0.000	0.000
356	D	373	ALA	0	-0.016	-0.003	47.178	-0.003	-0.003	0.000	0.000	0.000	0.000
357	D	374	GLN	0	0.029	0.030	45.981	-0.002	-0.002	0.000	0.000	0.000	0.000
358	D	375	THR	0	-0.063	-0.035	46.179	-0.001	-0.001	0.000	0.000	0.000	0.000
359	D	376	ASN	0	-0.059	-0.038	45.413	-0.001	-0.001	0.000	0.000	0.000	0.000
360	D	377	SER	0	-0.026	-0.017	41.991	-0.005	-0.005	0.000	0.000	0.000	0.000
361	D	378	SER	0	0.009	0.015	40.911	-0.002	-0.002	0.000	0.000	0.000	0.000
362	D	379	SER	0	-0.019	0.015	42.133	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:18:ILE)