FMO DATABASE

FMODB ID: N942Q

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5628247.76065
FMO2-HF: Nuclear repulsion	5490606.231007
FMO2-HF: Total energy	-137641.529643
FMO2-MP2: Total energy	-138049.482052

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.
-9.795	-3.33	1.628	-3.135	-4.96	-0.024

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 : -0.033 / q_NPA : -0.029

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	0.021	0.021	2.621	-2.953	1.021	1.209	-2.422	-2.761	-0.021
4	D	21	ASN	0	-0.037	-0.024	5.020	-0.015	0.067	-0.001	-0.005	-0.076	0.000
5	D	22	GLY	0	0.056	0.015	7.847	-0.018	-0.018	0.000	0.000	0.000	0.000
6	D	23	ASP	-1	-0.866	-0.942	10.449	0.098	0.098	0.000	0.000	0.000	0.000
7	D	24	LYS	1	0.965	1.008	12.028	0.025	0.025	0.000	0.000	0.000	0.000
8	D	25	ALA	0	0.065	-0.009	13.637	-0.011	-0.011	0.000	0.000	0.000	0.000
9	D	26	TYR	0	-0.055	-0.002	10.699	-0.025	-0.025	0.000	0.000	0.000	0.000
10	D	27	ASN	0	-0.077	-0.051	14.158	-0.013	-0.013	0.000	0.000	0.000	0.000
11	D	28	GLY	0	0.010	0.018	17.530	0.003	0.003	0.000	0.000	0.000	0.000
12	D	29	LEU	0	0.021	0.003	14.207	0.004	0.004	0.000	0.000	0.000	0.000
13	D	30	ALA	0	-0.035	-0.015	17.694	-0.008	-0.008	0.000	0.000	0.000	0.000
14	D	31	GLU	-1	-0.965	-0.976	19.186	-0.076	-0.076	0.000	0.000	0.000	0.000
15	D	32	VAL	0	-0.094	-0.036	21.886	0.010	0.010	0.000	0.000	0.000	0.000
16	D	33	GLY	0	0.040	0.027	22.187	0.004	0.004	0.000	0.000	0.000	0.000
17	D	34	LYS	1	0.880	0.937	22.981	0.107	0.107	0.000	0.000	0.000	0.000
18	D	35	LYS	1	0.808	0.868	15.309	0.354	0.354	0.000	0.000	0.000	0.000
19	D	36	PHE	0	0.021	0.035	20.863	-0.001	-0.001	0.000	0.000	0.000	0.000
20	D	37	GLU	-1	-0.865	-0.913	14.860	-0.409	-0.409	0.000	0.000	0.000	0.000
21	D	38	LYS	1	0.827	0.941	15.395	0.455	0.455	0.000	0.000	0.000	0.000
22	D	39	ASP	-1	-0.890	-0.976	13.532	-0.518	-0.518	0.000	0.000	0.000	0.000
23	D	40	THR	-1	-0.768	-0.879	8.279	-1.409	-1.409	0.000	0.000	0.000	0.000
24	D	41	GLY	0	0.046	0.033	8.734	0.121	0.121	0.000	0.000	0.000	0.000
25	D	42	ILE	0	-0.032	-0.014	6.690	0.162	0.162	0.000	0.000	0.000	0.000
26	D	43	LYS	1	0.790	0.927	6.967	0.274	0.274	0.000	0.000	0.000	0.000
27	D	44	VAL	0	-0.021	-0.045	8.571	0.078	0.078	0.000	0.000	0.000	0.000
28	D	45	THR	0	0.030	0.006	11.169	-0.008	-0.008	0.000	0.000	0.000	0.000
29	D	46	VAL	0	-0.041	-0.016	14.636	0.029	0.029	0.000	0.000	0.000	0.000
30	D	47	GLU	-1	-0.807	-0.927	11.526	-0.586	-0.586	0.000	0.000	0.000	0.000
31	D	48	HIS	-1	-0.822	-0.914	10.143	-0.417	-0.417	0.000	0.000	0.000	0.000
32	D	49	PRO	0	-0.088	-0.038	13.225	0.019	0.019	0.000	0.000	0.000	0.000
33	D	50	ASP	-1	-0.924	-0.961	15.013	-0.349	-0.349	0.000	0.000	0.000	0.000
34	D	51	LYS	1	0.842	0.956	9.412	0.759	0.759	0.000	0.000	0.000	0.000
35	D	52	LEU	0	-0.098	-0.053	14.115	0.026	0.026	0.000	0.000	0.000	0.000
36	D	53	GLU	-1	-0.950	-0.973	16.890	-0.244	-0.244	0.000	0.000	0.000	0.000
37	D	54	GLU	-1	-0.759	-0.885	14.756	-0.490	-0.490	0.000	0.000	0.000	0.000
38	D	55	LYS	1	0.876	0.933	16.948	0.276	0.276	0.000	0.000	0.000	0.000
39	D	56	PHE	0	-0.030	-0.023	19.251	0.027	0.027	0.000	0.000	0.000	0.000
40	D	57	PRO	0	0.022	0.016	21.326	0.016	0.016	0.000	0.000	0.000	0.000
41	D	58	GLN	0	-0.059	-0.029	20.638	0.027	0.027	0.000	0.000	0.000	0.000
42	D	59	VAL	0	-0.020	0.001	22.752	-0.001	-0.001	0.000	0.000	0.000	0.000
43	D	60	ALA	0	0.017	-0.004	24.154	0.006	0.006	0.000	0.000	0.000	0.000
44	D	61	ALA	0	-0.039	0.005	25.715	0.009	0.009	0.000	0.000	0.000	0.000
45	D	62	THR	0	-0.037	-0.065	22.603	0.004	0.004	0.000	0.000	0.000	0.000
46	D	63	GLY	0	-0.034	-0.012	20.138	-0.006	-0.006	0.000	0.000	0.000	0.000
47	D	64	ASP	-1	-0.845	-0.935	13.714	-0.435	-0.435	0.000	0.000	0.000	0.000
48	D	65	GLY	0	-0.008	-0.003	14.836	0.049	0.049	0.000	0.000	0.000	0.000
49	D	66	PRO	0	-0.146	-0.076	10.219	0.041	0.041	0.000	0.000	0.000	0.000
50	D	67	ASP	-1	-0.751	-0.879	7.219	-1.003	-1.003	0.000	0.000	0.000	0.000
51	D	68	ILE	0	0.018	0.019	9.796	0.126	0.126	0.000	0.000	0.000	0.000
52	D	69	ILE	0	-0.003	0.014	13.226	-0.026	-0.026	0.000	0.000	0.000	0.000
53	D	70	PHE	0	0.027	0.003	16.385	0.037	0.037	0.000	0.000	0.000	0.000
54	D	71	TRP	0	-0.034	-0.025	19.949	-0.004	-0.004	0.000	0.000	0.000	0.000
55	D	72	ALA	0	0.036	0.027	22.934	0.008	0.008	0.000	0.000	0.000	0.000
56	D	73	HIS	0	-0.017	-0.036	24.638	-0.005	-0.005	0.000	0.000	0.000	0.000
57	D	74	ASP	-1	-0.874	-0.943	25.720	-0.029	-0.029	0.000	0.000	0.000	0.000
58	D	75	ARG	1	0.894	0.948	23.825	0.070	0.070	0.000	0.000	0.000	0.000
59	D	76	PHE	0	0.028	0.009	19.619	0.007	0.007	0.000	0.000	0.000	0.000
60	D	77	GLY	0	0.022	0.016	22.462	0.010	0.010	0.000	0.000	0.000	0.000
61	D	78	GLY	0	-0.019	-0.008	24.543	0.007	0.007	0.000	0.000	0.000	0.000
62	D	79	TYR	0	0.035	-0.015	18.767	0.003	0.003	0.000	0.000	0.000	0.000
63	D	80	ALA	0	0.022	0.022	19.995	0.010	0.010	0.000	0.000	0.000	0.000
64	D	81	GLN	0	-0.036	-0.006	21.017	0.009	0.009	0.000	0.000	0.000	0.000
65	D	82	SER	0	-0.064	-0.030	20.757	0.005	0.005	0.000	0.000	0.000	0.000
66	D	83	GLY	0	-0.024	-0.008	18.724	0.002	0.002	0.000	0.000	0.000	0.000
67	D	84	LEU	0	-0.062	-0.036	15.808	0.009	0.009	0.000	0.000	0.000	0.000
68	D	85	LEU	0	-0.013	-0.011	15.222	-0.022	-0.022	0.000	0.000	0.000	0.000
69	D	86	ALA	0	0.056	0.033	12.634	0.013	0.013	0.000	0.000	0.000	0.000
70	D	87	GLU	-1	-1.028	-1.029	14.757	0.098	0.098	0.000	0.000	0.000	0.000
71	D	88	ILE	0	-0.023	-0.001	15.152	0.031	0.031	0.000	0.000	0.000	0.000
72	D	89	THR	0	-0.056	-0.028	16.107	0.008	0.008	0.000	0.000	0.000	0.000
73	D	90	PRO	0	0.061	0.064	17.894	0.012	0.012	0.000	0.000	0.000	0.000
74	D	91	ASP	-1	-0.824	-0.928	19.844	0.071	0.071	0.000	0.000	0.000	0.000
75	D	92	LYS	1	0.822	0.865	22.681	-0.043	-0.043	0.000	0.000	0.000	0.000
76	D	93	ALA	0	-0.011	-0.011	25.413	-0.008	-0.008	0.000	0.000	0.000	0.000
77	D	94	PHE	0	0.052	0.017	20.948	-0.008	-0.008	0.000	0.000	0.000	0.000
78	D	95	GLN	0	-0.038	-0.025	23.342	-0.017	-0.017	0.000	0.000	0.000	0.000
79	D	96	ASP	-1	-0.801	-0.861	25.818	0.020	0.020	0.000	0.000	0.000	0.000
80	D	97	LYS	1	0.899	0.971	23.016	0.005	0.005	0.000	0.000	0.000	0.000
81	D	98	LEU	0	0.035	0.035	23.719	-0.008	-0.008	0.000	0.000	0.000	0.000
82	D	99	TYR	0	0.000	0.005	28.250	0.009	0.009	0.000	0.000	0.000	0.000
83	D	100	PRO	0	-0.008	0.002	30.151	0.000	0.000	0.000	0.000	0.000	0.000
84	D	101	PHE	0	0.070	0.029	30.848	0.003	0.003	0.000	0.000	0.000	0.000
85	D	102	THR	0	-0.009	-0.021	28.052	0.000	0.000	0.000	0.000	0.000	0.000
86	D	103	TRP	0	0.018	-0.010	21.828	0.000	0.000	0.000	0.000	0.000	0.000
87	D	104	ASP	-1	-0.970	-0.983	27.091	0.017	0.017	0.000	0.000	0.000	0.000
88	D	105	ALA	0	-0.025	-0.002	27.665	0.000	0.000	0.000	0.000	0.000	0.000
89	D	106	VAL	0	-0.021	0.004	22.614	-0.002	-0.002	0.000	0.000	0.000	0.000
90	D	107	ARG	1	0.943	0.979	23.204	-0.027	-0.027	0.000	0.000	0.000	0.000
91	D	108	TYR	0	0.051	0.027	23.655	-0.003	-0.003	0.000	0.000	0.000	0.000
92	D	109	ASN	0	0.001	-0.012	24.805	0.005	0.005	0.000	0.000	0.000	0.000
93	D	110	GLY	0	-0.037	-0.013	26.968	0.006	0.006	0.000	0.000	0.000	0.000
94	D	111	LYS	1	0.878	0.974	17.972	-0.094	-0.094	0.000	0.000	0.000	0.000
95	D	112	LEU	0	-0.003	-0.010	21.101	-0.011	-0.011	0.000	0.000	0.000	0.000
96	D	113	ILE	0	-0.031	-0.035	18.734	0.017	0.017	0.000	0.000	0.000	0.000
97	D	114	ALA	0	0.007	0.006	18.310	-0.010	-0.010	0.000	0.000	0.000	0.000
98	D	115	TYR	0	0.084	0.041	15.758	0.017	0.017	0.000	0.000	0.000	0.000
99	D	116	PRO	0	0.002	0.004	20.560	-0.017	-0.017	0.000	0.000	0.000	0.000
100	D	117	ILE	0	0.012	0.022	20.668	-0.001	-0.001	0.000	0.000	0.000	0.000
101	D	118	ALA	0	0.002	0.014	24.638	0.003	0.003	0.000	0.000	0.000	0.000
102	D	119	VAL	0	-0.032	-0.029	27.930	0.005	0.005	0.000	0.000	0.000	0.000
103	D	120	GLU	-1	-0.909	-0.957	31.128	-0.057	-0.057	0.000	0.000	0.000	0.000
104	D	121	ALA	0	0.015	-0.006	33.742	0.004	0.004	0.000	0.000	0.000	0.000
105	D	122	LEU	0	-0.027	0.001	37.199	-0.002	-0.002	0.000	0.000	0.000	0.000
106	D	123	SER	0	0.005	0.001	40.742	0.002	0.002	0.000	0.000	0.000	0.000
107	D	124	LEU	0	0.016	-0.002	43.270	0.000	0.000	0.000	0.000	0.000	0.000
108	D	125	ILE	0	-0.018	0.002	43.761	0.000	0.000	0.000	0.000	0.000	0.000
109	D	126	TYR	0	-0.011	-0.010	47.554	0.001	0.001	0.000	0.000	0.000	0.000
110	D	127	ASN	0	0.060	0.014	50.871	-0.001	-0.001	0.000	0.000	0.000	0.000
111	D	128	LYS	1	0.917	0.945	49.004	0.031	0.031	0.000	0.000	0.000	0.000
112	D	129	ASP	-1	-0.907	-0.945	54.368	-0.025	-0.025	0.000	0.000	0.000	0.000
113	D	130	LEU	0	-0.113	-0.060	57.128	0.001	0.001	0.000	0.000	0.000	0.000
114	D	131	LEU	0	-0.031	-0.030	55.442	0.001	0.001	0.000	0.000	0.000	0.000
115	D	132	PRO	0	0.008	0.019	55.469	-0.001	-0.001	0.000	0.000	0.000	0.000
116	D	133	ASN	0	-0.052	-0.042	55.653	0.000	0.000	0.000	0.000	0.000	0.000
117	D	134	PRO	0	0.014	0.024	51.797	0.001	0.001	0.000	0.000	0.000	0.000
118	D	135	PRO	0	0.010	0.016	54.441	0.001	0.001	0.000	0.000	0.000	0.000
119	D	136	LYS	1	0.977	0.977	52.454	0.012	0.012	0.000	0.000	0.000	0.000
120	D	137	THR	0	-0.085	-0.018	52.707	0.001	0.001	0.000	0.000	0.000	0.000
121	D	138	TRP	0	0.076	0.012	49.437	-0.001	-0.001	0.000	0.000	0.000	0.000
122	D	139	GLU	-1	-0.864	-0.960	54.896	-0.010	-0.010	0.000	0.000	0.000	0.000
123	D	140	GLU	-1	-0.878	-0.937	57.556	-0.013	-0.013	0.000	0.000	0.000	0.000
124	D	141	ILE	0	0.000	0.001	54.010	0.000	0.000	0.000	0.000	0.000	0.000
125	D	142	PRO	0	0.022	0.015	58.624	0.000	0.000	0.000	0.000	0.000	0.000
126	D	143	ALA	0	-0.012	-0.016	61.668	0.000	0.000	0.000	0.000	0.000	0.000
127	D	144	LEU	0	0.039	0.028	58.460	0.000	0.000	0.000	0.000	0.000	0.000
128	D	145	ASP	-1	-0.755	-0.874	60.449	-0.017	-0.017	0.000	0.000	0.000	0.000
129	D	146	LYS	1	0.900	0.952	62.077	0.011	0.011	0.000	0.000	0.000	0.000
130	D	147	GLU	-1	-0.953	-0.968	65.059	-0.014	-0.014	0.000	0.000	0.000	0.000
131	D	148	LEU	0	-0.017	-0.006	59.758	0.000	0.000	0.000	0.000	0.000	0.000
132	D	149	LYS	1	0.874	0.936	61.779	0.016	0.016	0.000	0.000	0.000	0.000
133	D	150	ALA	0	-0.040	-0.003	65.531	0.000	0.000	0.000	0.000	0.000	0.000
134	D	151	LYS	1	0.893	0.944	64.105	0.017	0.017	0.000	0.000	0.000	0.000
135	D	152	GLY	0	-0.009	-0.004	65.503	-0.001	-0.001	0.000	0.000	0.000	0.000
136	D	153	LYS	1	0.855	0.947	60.285	0.021	0.021	0.000	0.000	0.000	0.000
137	D	154	SER	0	0.042	0.018	57.628	0.001	0.001	0.000	0.000	0.000	0.000
138	D	155	ALA	0	0.011	0.011	57.957	-0.001	-0.001	0.000	0.000	0.000	0.000
139	D	156	LEU	0	-0.013	-0.011	51.041	-0.001	-0.001	0.000	0.000	0.000	0.000
140	D	157	MET	0	-0.017	0.006	52.972	0.000	0.000	0.000	0.000	0.000	0.000
141	D	158	PHE	0	0.019	-0.002	47.605	-0.001	-0.001	0.000	0.000	0.000	0.000
142	D	159	ASN	0	0.038	0.018	44.262	0.002	0.002	0.000	0.000	0.000	0.000
143	D	160	LEU	0	0.001	-0.003	47.545	0.001	0.001	0.000	0.000	0.000	0.000
144	D	161	GLN	0	-0.044	-0.023	47.170	0.002	0.002	0.000	0.000	0.000	0.000
145	D	162	GLU	-1	-0.866	-0.932	42.359	-0.028	-0.028	0.000	0.000	0.000	0.000
146	D	163	PRO	0	-0.007	-0.006	41.960	0.000	0.000	0.000	0.000	0.000	0.000
147	D	164	TYR	0	0.017	0.006	36.459	0.001	0.001	0.000	0.000	0.000	0.000
148	D	165	PHE	0	0.015	-0.002	41.355	0.000	0.000	0.000	0.000	0.000	0.000
149	D	166	THR	0	-0.002	0.003	44.167	0.001	0.001	0.000	0.000	0.000	0.000
150	D	167	TRP	0	-0.047	-0.012	41.123	0.002	0.002	0.000	0.000	0.000	0.000
151	D	168	PRO	0	0.006	0.010	43.046	0.002	0.002	0.000	0.000	0.000	0.000
152	D	169	LEU	0	0.025	0.007	45.067	0.001	0.001	0.000	0.000	0.000	0.000
153	D	170	ILE	0	-0.048	-0.019	47.037	0.001	0.001	0.000	0.000	0.000	0.000
154	D	171	ALA	0	0.021	0.010	44.382	0.002	0.002	0.000	0.000	0.000	0.000
155	D	172	ALA	0	0.005	0.006	46.059	0.001	0.001	0.000	0.000	0.000	0.000
156	D	173	ASP	-1	-0.946	-0.971	47.573	-0.003	-0.003	0.000	0.000	0.000	0.000
157	D	174	GLY	0	-0.001	-0.001	46.667	0.001	0.001	0.000	0.000	0.000	0.000
158	D	175	GLY	0	-0.032	0.001	46.269	0.001	0.001	0.000	0.000	0.000	0.000
159	D	176	TYR	0	-0.074	-0.071	41.156	0.000	0.000	0.000	0.000	0.000	0.000
160	D	177	ALA	0	0.013	0.005	38.556	0.000	0.000	0.000	0.000	0.000	0.000
161	D	178	PHE	0	-0.033	-0.024	36.796	0.001	0.001	0.000	0.000	0.000	0.000
162	D	179	LYS	1	0.948	0.988	38.048	-0.014	-0.014	0.000	0.000	0.000	0.000
163	D	180	TYR	0	0.017	0.009	30.546	0.003	0.003	0.000	0.000	0.000	0.000
164	D	181	GLU	-1	-0.941	-0.983	34.803	0.022	0.022	0.000	0.000	0.000	0.000
165	D	182	ASN	0	-0.021	-0.009	32.192	0.002	0.002	0.000	0.000	0.000	0.000
166	D	183	GLY	0	0.015	0.000	29.083	0.005	0.005	0.000	0.000	0.000	0.000
167	D	184	LYS	1	0.849	0.933	29.002	-0.044	-0.044	0.000	0.000	0.000	0.000
168	D	185	TYR	0	0.065	0.024	30.855	-0.002	-0.002	0.000	0.000	0.000	0.000
169	D	186	ASP	-1	-0.867	-0.930	34.361	0.016	0.016	0.000	0.000	0.000	0.000
170	D	187	ILE	0	-0.024	-0.021	34.180	-0.003	-0.003	0.000	0.000	0.000	0.000
171	D	188	LYS	1	0.819	0.888	38.159	-0.008	-0.008	0.000	0.000	0.000	0.000
172	D	189	ASP	-1	-0.864	-0.896	40.952	0.007	0.007	0.000	0.000	0.000	0.000
173	D	190	VAL	0	0.025	0.009	41.382	-0.001	-0.001	0.000	0.000	0.000	0.000
174	D	191	GLY	0	-0.025	-0.002	43.341	0.001	0.001	0.000	0.000	0.000	0.000
175	D	192	VAL	0	0.008	-0.016	44.145	-0.001	-0.001	0.000	0.000	0.000	0.000
176	D	193	ASP	-1	-0.820	-0.932	46.730	-0.002	-0.002	0.000	0.000	0.000	0.000
177	D	194	ASN	0	-0.038	-0.001	47.446	0.000	0.000	0.000	0.000	0.000	0.000
178	D	195	ALA	0	0.029	-0.014	50.906	-0.001	-0.001	0.000	0.000	0.000	0.000
179	D	196	GLY	0	0.055	0.042	50.879	-0.001	-0.001	0.000	0.000	0.000	0.000
180	D	197	ALA	0	0.050	0.024	48.407	-0.001	-0.001	0.000	0.000	0.000	0.000
181	D	198	LYS	1	0.898	0.954	50.255	0.001	0.001	0.000	0.000	0.000	0.000
182	D	199	ALA	0	-0.033	0.015	53.741	-0.001	-0.001	0.000	0.000	0.000	0.000
183	D	200	GLY	0	0.067	0.031	51.481	-0.001	-0.001	0.000	0.000	0.000	0.000
184	D	201	LEU	0	0.001	-0.003	51.230	-0.001	-0.001	0.000	0.000	0.000	0.000
185	D	202	THR	0	-0.017	-0.041	53.032	-0.001	-0.001	0.000	0.000	0.000	0.000
186	D	203	PHE	0	0.003	0.014	55.055	0.000	0.000	0.000	0.000	0.000	0.000
187	D	204	LEU	0	0.013	0.006	50.891	-0.001	-0.001	0.000	0.000	0.000	0.000
188	D	205	VAL	0	-0.002	-0.012	54.828	-0.001	-0.001	0.000	0.000	0.000	0.000
189	D	206	ASP	-1	-0.895	-0.959	57.394	-0.009	-0.009	0.000	0.000	0.000	0.000
190	D	207	LEU	0	-0.035	-0.014	55.198	0.000	0.000	0.000	0.000	0.000	0.000
191	D	208	ILE	0	0.013	0.027	54.886	0.000	0.000	0.000	0.000	0.000	0.000
192	D	209	LYS	1	0.951	0.968	59.215	0.009	0.009	0.000	0.000	0.000	0.000
193	D	210	ASN	0	-0.053	-0.010	62.333	0.000	0.000	0.000	0.000	0.000	0.000
194	D	211	LYS	1	0.785	0.890	62.137	0.013	0.013	0.000	0.000	0.000	0.000
195	D	212	HIS	0	-0.072	-0.072	59.594	0.000	0.000	0.000	0.000	0.000	0.000
196	D	213	MET	0	-0.039	-0.003	53.390	-0.001	-0.001	0.000	0.000	0.000	0.000
197	D	214	ASN	0	-0.023	-0.016	56.753	0.002	0.002	0.000	0.000	0.000	0.000
198	D	215	ALA	0	0.052	0.016	55.259	-0.001	-0.001	0.000	0.000	0.000	0.000
199	D	216	ASP	-1	-0.865	-0.930	54.107	-0.020	-0.020	0.000	0.000	0.000	0.000
200	D	217	THR	0	-0.083	-0.028	51.300	-0.001	-0.001	0.000	0.000	0.000	0.000
201	D	218	ASP	-1	-0.804	-0.916	48.063	-0.029	-0.029	0.000	0.000	0.000	0.000
202	D	219	TYR	0	-0.024	-0.020	42.180	0.001	0.001	0.000	0.000	0.000	0.000
203	D	220	SER	0	0.022	0.013	46.799	-0.001	-0.001	0.000	0.000	0.000	0.000
204	D	221	ILE	0	-0.026	-0.009	48.688	0.000	0.000	0.000	0.000	0.000	0.000
205	D	222	ALA	0	-0.004	0.000	49.143	0.001	0.001	0.000	0.000	0.000	0.000
206	D	223	GLU	-1	-0.894	-0.940	44.710	-0.042	-0.042	0.000	0.000	0.000	0.000
207	D	224	ALA	0	-0.022	-0.014	49.022	0.000	0.000	0.000	0.000	0.000	0.000
208	D	225	ALA	0	0.020	0.014	51.836	0.000	0.000	0.000	0.000	0.000	0.000
209	D	226	PHE	0	-0.022	-0.022	48.774	0.001	0.001	0.000	0.000	0.000	0.000
210	D	227	ASN	0	0.007	-0.004	47.215	0.001	0.001	0.000	0.000	0.000	0.000
211	D	228	LYS	1	0.858	0.941	51.391	0.029	0.029	0.000	0.000	0.000	0.000
212	D	229	GLY	0	0.026	0.027	54.794	0.000	0.000	0.000	0.000	0.000	0.000
213	D	230	GLU	-1	-0.975	-1.011	56.150	-0.024	-0.024	0.000	0.000	0.000	0.000
214	D	231	THR	0	-0.023	-0.008	53.799	0.002	0.002	0.000	0.000	0.000	0.000
215	D	232	ALA	0	0.021	0.016	55.139	-0.001	-0.001	0.000	0.000	0.000	0.000
216	D	233	MET	0	-0.015	0.002	51.929	-0.001	-0.001	0.000	0.000	0.000	0.000
217	D	234	THR	0	0.014	-0.006	47.469	0.000	0.000	0.000	0.000	0.000	0.000
218	D	235	ILE	0	0.003	0.000	44.867	0.000	0.000	0.000	0.000	0.000	0.000
219	D	236	ASN	0	0.041	-0.007	42.422	-0.001	-0.001	0.000	0.000	0.000	0.000
220	D	237	GLY	0	0.060	0.033	39.070	0.002	0.002	0.000	0.000	0.000	0.000
221	D	238	PRO	0	0.042	0.005	35.815	0.000	0.000	0.000	0.000	0.000	0.000
222	D	239	TRP	0	-0.004	0.009	35.989	-0.002	-0.002	0.000	0.000	0.000	0.000
223	D	240	ALA	0	-0.029	-0.010	37.540	-0.001	-0.001	0.000	0.000	0.000	0.000
224	D	241	TRP	0	-0.001	-0.006	37.815	0.001	0.001	0.000	0.000	0.000	0.000
225	D	242	SER	0	0.060	0.038	39.216	0.001	0.001	0.000	0.000	0.000	0.000
226	D	243	ASN	0	-0.012	-0.016	41.289	-0.001	-0.001	0.000	0.000	0.000	0.000
227	D	244	ILE	0	-0.001	0.011	44.270	0.002	0.002	0.000	0.000	0.000	0.000
228	D	245	ASP	-1	-0.799	-0.881	42.463	-0.046	-0.046	0.000	0.000	0.000	0.000
229	D	246	THR	0	-0.075	-0.039	44.341	0.001	0.001	0.000	0.000	0.000	0.000
230	D	247	SER	0	-0.079	-0.036	47.014	0.002	0.002	0.000	0.000	0.000	0.000
231	D	248	LYS	1	0.817	0.897	47.389	0.045	0.045	0.000	0.000	0.000	0.000
232	D	249	VAL	0	0.045	0.049	49.776	0.002	0.002	0.000	0.000	0.000	0.000
233	D	250	ASN	0	0.001	0.007	50.205	-0.003	-0.003	0.000	0.000	0.000	0.000
234	D	251	TYR	0	-0.031	-0.023	43.724	0.002	0.002	0.000	0.000	0.000	0.000
235	D	252	GLY	0	-0.010	-0.010	47.178	-0.001	-0.001	0.000	0.000	0.000	0.000
236	D	253	VAL	0	-0.025	-0.007	42.665	0.000	0.000	0.000	0.000	0.000	0.000
237	D	254	THR	0	-0.015	-0.008	45.196	0.001	0.001	0.000	0.000	0.000	0.000
238	D	255	VAL	0	0.057	0.014	44.799	-0.001	-0.001	0.000	0.000	0.000	0.000
239	D	256	LEU	0	-0.059	-0.019	43.605	0.000	0.000	0.000	0.000	0.000	0.000
240	D	257	PRO	0	-0.002	0.012	47.260	0.001	0.001	0.000	0.000	0.000	0.000
241	D	258	THR	0	-0.044	-0.015	49.558	0.000	0.000	0.000	0.000	0.000	0.000
242	D	259	PHE	0	0.031	0.006	50.972	0.000	0.000	0.000	0.000	0.000	0.000
243	D	260	LYS	1	0.940	0.979	52.276	0.006	0.006	0.000	0.000	0.000	0.000
244	D	261	GLY	0	-0.028	-0.011	53.659	0.001	0.001	0.000	0.000	0.000	0.000
245	D	262	GLN	0	-0.026	-0.004	48.743	0.001	0.001	0.000	0.000	0.000	0.000
246	D	263	PRO	0	0.009	-0.001	45.297	-0.001	-0.001	0.000	0.000	0.000	0.000
247	D	264	SER	0	-0.001	-0.014	45.943	0.001	0.001	0.000	0.000	0.000	0.000
248	D	265	LYS	1	0.890	0.957	41.200	0.005	0.005	0.000	0.000	0.000	0.000
249	D	266	PRO	0	-0.009	-0.001	39.869	0.000	0.000	0.000	0.000	0.000	0.000
250	D	267	PHE	0	0.012	-0.005	36.376	0.001	0.001	0.000	0.000	0.000	0.000
251	D	268	VAL	0	-0.031	-0.001	32.493	-0.003	-0.003	0.000	0.000	0.000	0.000
252	D	269	GLY	0	0.000	-0.002	31.216	0.002	0.002	0.000	0.000	0.000	0.000
253	D	270	VAL	0	0.004	-0.010	26.135	-0.001	-0.001	0.000	0.000	0.000	0.000
254	D	271	LEU	0	-0.018	0.012	23.490	0.000	0.000	0.000	0.000	0.000	0.000
255	D	272	SER	0	-0.009	-0.030	22.007	0.009	0.009	0.000	0.000	0.000	0.000
256	D	273	ALA	0	0.043	0.019	17.233	-0.014	-0.014	0.000	0.000	0.000	0.000
257	D	274	GLY	0	-0.014	-0.006	16.784	0.028	0.028	0.000	0.000	0.000	0.000
258	D	275	ILE	0	0.062	0.036	10.463	-0.039	-0.039	0.000	0.000	0.000	0.000
259	D	276	ASN	0	-0.081	-0.061	9.743	0.078	0.078	0.000	0.000	0.000	0.000
260	D	277	ALA	0	0.018	0.010	10.625	0.055	0.055	0.000	0.000	0.000	0.000
261	D	278	ALA	0	0.005	0.015	9.501	0.066	0.066	0.000	0.000	0.000	0.000
262	D	279	SER	0	-0.059	-0.036	4.996	-0.060	-0.060	0.000	0.000	0.000	0.000
263	D	280	PRO	0	-0.048	-0.010	4.114	-0.096	0.101	0.000	-0.033	-0.165	0.000
264	D	281	ASN	0	0.056	0.013	2.893	-1.418	-0.318	0.239	-0.383	-0.956	0.000
265	D	282	LYS	1	0.900	0.963	2.959	-1.959	-0.905	0.180	-0.267	-0.968	-0.003
266	D	283	GLU	-1	-0.786	-0.918	4.157	-0.086	-0.028	0.001	-0.025	-0.034	0.000
267	D	284	LEU	0	-0.003	-0.008	7.650	-0.079	-0.079	0.000	0.000	0.000	0.000
268	D	285	ALA	0	-0.060	-0.041	6.780	-0.071	-0.071	0.000	0.000	0.000	0.000
269	D	286	LYN	0	0.044	0.032	6.878	-0.140	-0.140	0.000	0.000	0.000	0.000
270	D	287	GLU	-1	-0.933	-0.962	9.611	0.120	0.120	0.000	0.000	0.000	0.000
271	D	288	PHE	0	-0.086	-0.046	11.473	-0.037	-0.037	0.000	0.000	0.000	0.000
272	D	289	LEU	0	0.048	0.033	10.612	-0.040	-0.040	0.000	0.000	0.000	0.000
273	D	290	GLU	-1	-0.839	-0.928	12.938	-0.146	-0.146	0.000	0.000	0.000	0.000
274	D	291	ASN	0	-0.097	-0.058	15.743	-0.019	-0.019	0.000	0.000	0.000	0.000
275	D	292	TYR	0	-0.027	-0.007	15.306	0.010	0.010	0.000	0.000	0.000	0.000
276	D	293	LEU	0	0.006	0.013	17.222	-0.014	-0.014	0.000	0.000	0.000	0.000
277	D	294	LEU	0	-0.067	-0.033	18.685	0.007	0.007	0.000	0.000	0.000	0.000
278	D	295	THR	0	-0.050	-0.046	21.431	0.016	0.016	0.000	0.000	0.000	0.000
279	D	296	ASP	-1	-0.804	-0.905	23.690	-0.054	-0.054	0.000	0.000	0.000	0.000
280	D	297	GLU	-1	-0.928	-0.972	23.366	-0.075	-0.075	0.000	0.000	0.000	0.000
281	D	298	GLY	0	0.008	0.012	21.453	-0.010	-0.010	0.000	0.000	0.000	0.000
282	D	299	LEU	0	-0.005	-0.021	22.227	-0.008	-0.008	0.000	0.000	0.000	0.000
283	D	300	GLU	-1	-0.883	-0.934	24.702	-0.101	-0.101	0.000	0.000	0.000	0.000
284	D	301	ALA	0	0.016	-0.004	23.760	0.001	0.001	0.000	0.000	0.000	0.000
285	D	302	VAL	0	-0.057	-0.017	21.801	-0.005	-0.005	0.000	0.000	0.000	0.000
286	D	303	ASN	0	-0.006	-0.005	24.633	0.004	0.004	0.000	0.000	0.000	0.000
287	D	304	LYS	1	0.857	0.948	27.682	0.118	0.118	0.000	0.000	0.000	0.000
288	D	305	ASP	-1	-0.887	-0.907	26.767	-0.131	-0.131	0.000	0.000	0.000	0.000
289	D	306	LYS	1	0.793	0.879	27.523	0.125	0.125	0.000	0.000	0.000	0.000
290	D	307	PRO	0	0.002	0.015	28.638	-0.002	-0.002	0.000	0.000	0.000	0.000
291	D	308	LEU	0	0.024	-0.009	25.006	-0.001	-0.001	0.000	0.000	0.000	0.000
292	D	309	GLY	0	-0.038	-0.005	29.165	0.004	0.004	0.000	0.000	0.000	0.000
293	D	310	ALA	0	0.016	0.011	32.345	0.000	0.000	0.000	0.000	0.000	0.000
294	D	311	VAL	0	0.016	0.011	27.878	-0.003	-0.003	0.000	0.000	0.000	0.000
295	D	312	ALA	0	-0.015	-0.031	26.585	0.006	0.006	0.000	0.000	0.000	0.000
296	D	313	LEU	0	-0.033	-0.012	25.298	0.009	0.009	0.000	0.000	0.000	0.000
297	D	314	LYS	1	0.853	0.905	28.086	0.000	0.000	0.000	0.000	0.000	0.000
298	D	315	SER	0	0.000	-0.012	28.961	0.000	0.000	0.000	0.000	0.000	0.000
299	D	316	TYR	0	0.085	0.042	28.368	-0.003	-0.003	0.000	0.000	0.000	0.000
300	D	317	GLU	-1	-0.879	-0.948	30.513	-0.042	-0.042	0.000	0.000	0.000	0.000
301	D	318	GLU	-1	-0.965	-0.985	32.723	-0.021	-0.021	0.000	0.000	0.000	0.000
302	D	319	GLU	-1	-0.841	-0.903	33.134	-0.047	-0.047	0.000	0.000	0.000	0.000
303	D	320	LEU	0	-0.006	0.003	30.655	0.000	0.000	0.000	0.000	0.000	0.000
304	D	321	ALA	0	-0.008	0.005	34.988	0.000	0.000	0.000	0.000	0.000	0.000
305	D	322	LYS	1	0.730	0.845	36.702	0.047	0.047	0.000	0.000	0.000	0.000
306	D	323	ASP	-1	-0.836	-0.921	38.357	-0.044	-0.044	0.000	0.000	0.000	0.000
307	D	324	PRO	0	-0.003	-0.004	39.978	0.001	0.001	0.000	0.000	0.000	0.000
308	D	325	ARG	1	0.857	0.928	39.405	0.049	0.049	0.000	0.000	0.000	0.000
309	D	326	ILE	0	0.005	0.009	34.781	0.000	0.000	0.000	0.000	0.000	0.000
310	D	327	ALA	0	0.039	0.019	37.827	0.001	0.001	0.000	0.000	0.000	0.000
311	D	328	ALA	0	-0.017	0.001	39.609	0.003	0.003	0.000	0.000	0.000	0.000
312	D	329	THR	0	-0.039	-0.011	35.932	0.001	0.001	0.000	0.000	0.000	0.000
313	D	330	MET	0	0.014	0.015	32.628	0.003	0.003	0.000	0.000	0.000	0.000
314	D	331	GLU	-1	-0.892	-0.955	37.218	-0.014	-0.014	0.000	0.000	0.000	0.000
315	D	332	ASN	0	-0.021	-0.025	40.529	0.005	0.005	0.000	0.000	0.000	0.000
316	D	333	ALA	0	-0.002	0.008	35.292	0.002	0.002	0.000	0.000	0.000	0.000
317	D	334	GLN	0	-0.051	-0.023	36.449	0.002	0.002	0.000	0.000	0.000	0.000
318	D	335	LYS	1	0.831	0.931	38.047	0.017	0.017	0.000	0.000	0.000	0.000
319	D	336	GLY	0	0.022	0.015	38.928	0.001	0.001	0.000	0.000	0.000	0.000
320	D	337	GLU	-1	-0.852	-0.927	37.352	-0.004	-0.004	0.000	0.000	0.000	0.000
321	D	338	ILE	0	0.023	0.009	31.040	-0.004	-0.004	0.000	0.000	0.000	0.000
322	D	339	MET	0	-0.015	0.009	32.495	0.002	0.002	0.000	0.000	0.000	0.000
323	D	340	PRO	0	0.022	0.017	31.641	0.000	0.000	0.000	0.000	0.000	0.000
324	D	341	ASN	0	0.057	0.038	26.365	0.000	0.000	0.000	0.000	0.000	0.000
325	D	342	ILE	0	-0.003	0.000	28.366	0.001	0.001	0.000	0.000	0.000	0.000
326	D	343	PRO	0	0.053	0.020	29.393	-0.004	-0.004	0.000	0.000	0.000	0.000
327	D	344	GLN	0	0.001	-0.020	31.726	-0.002	-0.002	0.000	0.000	0.000	0.000
328	D	345	MET	0	0.059	0.037	33.821	0.002	0.002	0.000	0.000	0.000	0.000
329	D	346	SER	0	-0.039	-0.009	34.139	-0.003	-0.003	0.000	0.000	0.000	0.000
330	D	347	ALA	0	-0.019	-0.012	36.728	-0.001	-0.001	0.000	0.000	0.000	0.000
331	D	348	PHE	0	0.023	0.019	38.584	0.000	0.000	0.000	0.000	0.000	0.000
332	D	349	TRP	0	0.010	-0.010	35.198	0.000	0.000	0.000	0.000	0.000	0.000
333	D	350	TYR	0	-0.022	-0.013	40.435	0.000	0.000	0.000	0.000	0.000	0.000
334	D	351	ALA	0	0.019	0.015	42.902	0.000	0.000	0.000	0.000	0.000	0.000
335	D	352	VAL	0	0.040	0.017	43.571	0.000	0.000	0.000	0.000	0.000	0.000
336	D	353	ARG	1	0.877	0.944	40.257	0.025	0.025	0.000	0.000	0.000	0.000
337	D	354	THR	0	-0.052	-0.027	45.960	0.000	0.000	0.000	0.000	0.000	0.000
338	D	355	ALA	0	0.022	0.029	48.501	0.000	0.000	0.000	0.000	0.000	0.000
339	D	356	VAL	0	0.020	0.001	47.826	0.001	0.001	0.000	0.000	0.000	0.000
340	D	357	ILE	0	0.025	0.019	48.769	0.000	0.000	0.000	0.000	0.000	0.000
341	D	358	ASN	0	-0.016	-0.026	52.121	-0.001	-0.001	0.000	0.000	0.000	0.000
342	D	359	ALA	0	0.008	0.014	53.905	0.000	0.000	0.000	0.000	0.000	0.000
343	D	360	ALA	0	-0.028	-0.007	54.487	0.000	0.000	0.000	0.000	0.000	0.000
344	D	361	SER	0	-0.094	-0.046	56.168	0.000	0.000	0.000	0.000	0.000	0.000
345	D	362	GLY	0	-0.001	0.002	58.050	0.000	0.000	0.000	0.000	0.000	0.000
346	D	363	ARG	1	0.812	0.913	54.581	0.014	0.014	0.000	0.000	0.000	0.000
347	D	364	GLN	0	0.000	-0.013	54.528	0.000	0.000	0.000	0.000	0.000	0.000
348	D	365	THR	0	-0.009	0.006	58.254	-0.001	-0.001	0.000	0.000	0.000	0.000
349	D	366	VAL	0	0.041	0.005	54.651	0.000	0.000	0.000	0.000	0.000	0.000
350	D	367	ASP	-1	-0.885	-0.954	54.700	-0.004	-0.004	0.000	0.000	0.000	0.000
351	D	368	GLU	-1	-0.935	-0.977	54.963	-0.005	-0.005	0.000	0.000	0.000	0.000
352	D	369	ALA	0	0.011	0.021	52.748	0.000	0.000	0.000	0.000	0.000	0.000
353	D	370	LEU	0	-0.002	-0.008	49.395	0.000	0.000	0.000	0.000	0.000	0.000
354	D	371	LYS	1	0.849	0.942	50.156	0.001	0.001	0.000	0.000	0.000	0.000
355	D	372	ASP	-1	-0.824	-0.916	50.775	-0.005	-0.005	0.000	0.000	0.000	0.000
356	D	373	ALA	0	-0.030	-0.017	47.021	0.000	0.000	0.000	0.000	0.000	0.000
357	D	374	GLN	0	-0.002	0.009	45.885	0.001	0.001	0.000	0.000	0.000	0.000
358	D	375	THR	0	-0.054	-0.027	46.091	0.001	0.001	0.000	0.000	0.000	0.000
359	D	376	ASN	0	-0.028	-0.011	45.330	0.001	0.001	0.000	0.000	0.000	0.000
360	D	377	SER	0	-0.042	-0.035	41.927	-0.001	-0.001	0.000	0.000	0.000	0.000
361	D	378	SER	0	0.005	0.016	40.820	0.001	0.001	0.000	0.000	0.000	0.000
362	D	379	SER	0	-0.034	0.003	42.042	0.003	0.003	0.000	0.000	0.000	0.000

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