FMO DATABASE

FMODB ID: 3967L

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:

Apendix: None

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	362
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5645142.75283
FMO2-HF: Nuclear repulsion	5507498.309675
FMO2-HF: Total energy	-137644.443155
FMO2-MP2: Total energy	-138052.450548

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.
-15.238	-7.025	2.952	-4.462	-6.704	-0.027

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 : -0.011 / q_NPA : -0.002

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	0.011	0.006	2.683	-3.612	1.041	0.799	-2.821	-2.632	-0.014
4	D	21	ASN	0	-0.023	-0.018	5.381	-0.005	0.061	-0.001	-0.002	-0.062	0.000
5	D	22	GLY	0	0.025	0.018	8.171	0.033	0.033	0.000	0.000	0.000	0.000
6	D	23	ASP	-1	-0.817	-0.910	10.685	-0.197	-0.197	0.000	0.000	0.000	0.000
7	D	24	LYS	1	0.867	0.932	12.394	0.207	0.207	0.000	0.000	0.000	0.000
8	D	25	ALA	0	0.023	-0.011	13.380	0.006	0.006	0.000	0.000	0.000	0.000
9	D	26	TYR	0	-0.038	-0.012	11.098	0.034	0.034	0.000	0.000	0.000	0.000
10	D	27	ASN	0	-0.048	-0.005	14.301	0.027	0.027	0.000	0.000	0.000	0.000
11	D	28	GLY	0	0.067	0.041	18.093	0.003	0.003	0.000	0.000	0.000	0.000
12	D	29	LEU	0	0.010	-0.003	13.929	0.012	0.012	0.000	0.000	0.000	0.000
13	D	30	ALA	0	-0.013	-0.005	17.725	-0.006	-0.006	0.000	0.000	0.000	0.000
14	D	31	GLU	-1	-0.959	-0.994	19.325	-0.212	-0.212	0.000	0.000	0.000	0.000
15	D	32	VAL	0	-0.061	-0.021	21.711	0.029	0.029	0.000	0.000	0.000	0.000
16	D	33	GLY	0	0.019	0.005	22.430	0.018	0.018	0.000	0.000	0.000	0.000
17	D	34	LYS	1	0.883	0.951	22.090	0.181	0.181	0.000	0.000	0.000	0.000
18	D	35	LYS	1	0.834	0.880	15.527	0.608	0.608	0.000	0.000	0.000	0.000
19	D	36	PHE	0	0.008	0.011	20.832	0.010	0.010	0.000	0.000	0.000	0.000
20	D	37	GLU	-1	-0.847	-0.912	15.043	-0.676	-0.676	0.000	0.000	0.000	0.000
21	D	38	LYS	1	0.768	0.885	15.305	0.566	0.566	0.000	0.000	0.000	0.000
22	D	39	ASP	-1	-0.832	-0.924	13.215	-0.635	-0.635	0.000	0.000	0.000	0.000
23	D	40	THR	-1	-0.793	-0.878	7.936	-2.307	-2.307	0.000	0.000	0.000	0.000
24	D	41	GLY	0	0.044	0.022	8.766	0.201	0.201	0.000	0.000	0.000	0.000
25	D	42	ILE	0	-0.058	-0.013	5.987	0.253	0.253	0.000	0.000	0.000	0.000
26	D	43	LYS	1	0.742	0.863	6.069	-0.060	-0.060	0.000	0.000	0.000	0.000
27	D	44	VAL	0	-0.022	-0.028	7.935	0.348	0.348	0.000	0.000	0.000	0.000
28	D	45	THR	0	0.032	0.002	10.836	-0.092	-0.092	0.000	0.000	0.000	0.000
29	D	46	VAL	0	-0.033	-0.006	14.183	-0.002	-0.002	0.000	0.000	0.000	0.000
30	D	47	GLU	-1	-0.761	-0.883	11.906	-0.321	-0.321	0.000	0.000	0.000	0.000
31	D	48	HIS	-1	-0.853	-0.920	9.986	-0.619	-0.619	0.000	0.000	0.000	0.000
32	D	49	PRO	0	-0.047	-0.021	12.655	-0.019	-0.019	0.000	0.000	0.000	0.000
33	D	50	ASP	-1	-0.899	-0.947	14.918	-0.335	-0.335	0.000	0.000	0.000	0.000
34	D	51	LYS	1	0.776	0.894	9.117	1.397	1.397	0.000	0.000	0.000	0.000
35	D	52	LEU	0	-0.058	-0.032	14.053	0.004	0.004	0.000	0.000	0.000	0.000
36	D	53	GLU	-1	-0.934	-0.972	16.856	-0.266	-0.266	0.000	0.000	0.000	0.000
37	D	54	GLU	-1	-0.747	-0.868	14.724	-0.648	-0.648	0.000	0.000	0.000	0.000
38	D	55	LYS	1	0.776	0.873	15.644	0.594	0.594	0.000	0.000	0.000	0.000
39	D	56	PHE	0	-0.039	-0.009	19.195	0.034	0.034	0.000	0.000	0.000	0.000
40	D	57	PRO	0	0.011	0.006	21.356	0.019	0.019	0.000	0.000	0.000	0.000
41	D	58	GLN	0	-0.059	-0.022	20.024	0.043	0.043	0.000	0.000	0.000	0.000
42	D	59	VAL	0	0.015	0.008	21.683	-0.024	-0.024	0.000	0.000	0.000	0.000
43	D	60	ALA	0	-0.001	-0.007	24.250	0.018	0.018	0.000	0.000	0.000	0.000
44	D	61	ALA	0	-0.053	-0.012	25.426	0.006	0.006	0.000	0.000	0.000	0.000
45	D	62	THR	0	-0.051	-0.061	21.315	0.007	0.007	0.000	0.000	0.000	0.000
46	D	63	GLY	0	0.026	0.024	19.715	-0.005	-0.005	0.000	0.000	0.000	0.000
47	D	64	ASP	-1	-0.806	-0.893	14.418	-0.671	-0.671	0.000	0.000	0.000	0.000
48	D	65	GLY	0	0.033	0.001	14.646	0.080	0.080	0.000	0.000	0.000	0.000
49	D	66	PRO	0	-0.083	-0.032	10.409	0.042	0.042	0.000	0.000	0.000	0.000
50	D	67	ASP	-1	-0.793	-0.898	7.010	-2.775	-2.775	0.000	0.000	0.000	0.000
51	D	68	ILE	0	-0.016	-0.010	9.454	0.127	0.127	0.000	0.000	0.000	0.000
52	D	69	ILE	0	-0.032	0.003	12.968	0.005	0.005	0.000	0.000	0.000	0.000
53	D	70	PHE	0	0.029	0.010	15.511	0.054	0.054	0.000	0.000	0.000	0.000
54	D	71	TRP	0	-0.031	-0.024	19.622	0.013	0.013	0.000	0.000	0.000	0.000
55	D	72	ALA	0	0.034	0.029	22.871	0.007	0.007	0.000	0.000	0.000	0.000
56	D	73	HIS	0	0.034	0.002	24.181	-0.019	-0.019	0.000	0.000	0.000	0.000
57	D	74	ASP	-1	-0.875	-0.952	25.246	-0.147	-0.147	0.000	0.000	0.000	0.000
58	D	75	ARG	1	0.888	0.944	23.516	0.203	0.203	0.000	0.000	0.000	0.000
59	D	76	PHE	0	0.025	0.009	19.696	-0.001	-0.001	0.000	0.000	0.000	0.000
60	D	77	GLY	0	0.050	0.042	22.021	0.003	0.003	0.000	0.000	0.000	0.000
61	D	78	GLY	0	0.001	0.002	24.315	0.008	0.008	0.000	0.000	0.000	0.000
62	D	79	TYR	0	0.016	-0.005	18.806	0.012	0.012	0.000	0.000	0.000	0.000
63	D	80	ALA	0	0.003	0.010	19.997	0.001	0.001	0.000	0.000	0.000	0.000
64	D	81	GLN	0	-0.040	-0.012	21.063	0.014	0.014	0.000	0.000	0.000	0.000
65	D	82	SER	0	-0.069	-0.037	20.974	0.017	0.017	0.000	0.000	0.000	0.000
66	D	83	GLY	0	-0.023	-0.007	18.783	-0.004	-0.004	0.000	0.000	0.000	0.000
67	D	84	LEU	0	-0.031	-0.025	15.710	-0.012	-0.012	0.000	0.000	0.000	0.000
68	D	85	LEU	0	-0.023	-0.004	14.844	-0.056	-0.056	0.000	0.000	0.000	0.000
69	D	86	ALA	0	0.063	0.032	12.143	0.054	0.054	0.000	0.000	0.000	0.000
70	D	87	GLU	-1	-0.885	-0.944	14.279	-0.082	-0.082	0.000	0.000	0.000	0.000
71	D	88	ILE	0	-0.037	-0.010	14.917	0.019	0.019	0.000	0.000	0.000	0.000
72	D	89	THR	0	-0.041	-0.026	15.345	0.015	0.015	0.000	0.000	0.000	0.000
73	D	90	PRO	0	0.070	0.066	18.036	0.022	0.022	0.000	0.000	0.000	0.000
74	D	91	ASP	-1	-0.824	-0.913	19.542	-0.003	-0.003	0.000	0.000	0.000	0.000
75	D	92	LYS	1	0.833	0.882	22.274	0.016	0.016	0.000	0.000	0.000	0.000
76	D	93	ALA	0	0.006	0.001	25.567	-0.007	-0.007	0.000	0.000	0.000	0.000
77	D	94	PHE	0	0.053	0.024	19.795	-0.007	-0.007	0.000	0.000	0.000	0.000
78	D	95	GLN	0	-0.057	-0.041	23.091	-0.014	-0.014	0.000	0.000	0.000	0.000
79	D	96	ASP	-1	-0.838	-0.889	25.245	-0.042	-0.042	0.000	0.000	0.000	0.000
80	D	97	LYS	1	0.835	0.936	21.672	0.117	0.117	0.000	0.000	0.000	0.000
81	D	98	LEU	0	0.020	0.027	23.327	-0.005	-0.005	0.000	0.000	0.000	0.000
82	D	99	TYR	0	0.026	0.017	27.788	0.018	0.018	0.000	0.000	0.000	0.000
83	D	100	PRO	0	-0.029	-0.015	29.980	-0.007	-0.007	0.000	0.000	0.000	0.000
84	D	101	PHE	0	0.057	0.025	29.954	-0.003	-0.003	0.000	0.000	0.000	0.000
85	D	102	THR	0	-0.003	-0.013	27.477	-0.007	-0.007	0.000	0.000	0.000	0.000
86	D	103	TRP	0	0.002	-0.024	21.345	-0.015	-0.015	0.000	0.000	0.000	0.000
87	D	104	ASP	-1	-0.844	-0.887	26.414	-0.075	-0.075	0.000	0.000	0.000	0.000
88	D	105	ALA	0	-0.005	0.010	27.363	0.000	0.000	0.000	0.000	0.000	0.000
89	D	106	VAL	0	-0.020	0.000	22.285	-0.007	-0.007	0.000	0.000	0.000	0.000
90	D	107	ARG	1	0.875	0.932	22.817	0.075	0.075	0.000	0.000	0.000	0.000
91	D	108	TYR	0	0.035	0.005	23.643	0.003	0.003	0.000	0.000	0.000	0.000
92	D	109	ASN	0	-0.005	-0.011	24.923	0.011	0.011	0.000	0.000	0.000	0.000
93	D	110	GLY	0	-0.020	0.000	27.164	0.010	0.010	0.000	0.000	0.000	0.000
94	D	111	LYS	1	0.814	0.927	17.751	0.145	0.145	0.000	0.000	0.000	0.000
95	D	112	LEU	0	0.019	-0.006	20.634	-0.009	-0.009	0.000	0.000	0.000	0.000
96	D	113	ILE	0	-0.048	-0.034	18.282	-0.001	-0.001	0.000	0.000	0.000	0.000
97	D	114	ALA	0	0.005	-0.002	17.870	-0.038	-0.038	0.000	0.000	0.000	0.000
98	D	115	TYR	0	0.072	0.034	15.414	0.045	0.045	0.000	0.000	0.000	0.000
99	D	116	PRO	0	-0.008	-0.002	19.932	-0.022	-0.022	0.000	0.000	0.000	0.000
100	D	117	ILE	0	0.007	0.010	19.678	-0.002	-0.002	0.000	0.000	0.000	0.000
101	D	118	ALA	0	-0.020	-0.001	23.807	0.016	0.016	0.000	0.000	0.000	0.000
102	D	119	VAL	0	-0.038	-0.022	27.290	-0.002	-0.002	0.000	0.000	0.000	0.000
103	D	120	GLU	-1	-0.871	-0.939	30.446	-0.132	-0.132	0.000	0.000	0.000	0.000
104	D	121	ALA	0	0.017	-0.006	33.216	0.002	0.002	0.000	0.000	0.000	0.000
105	D	122	LEU	0	-0.025	0.006	36.739	0.001	0.001	0.000	0.000	0.000	0.000
106	D	123	SER	0	0.013	0.002	40.074	0.003	0.003	0.000	0.000	0.000	0.000
107	D	124	LEU	0	-0.016	-0.008	42.518	0.000	0.000	0.000	0.000	0.000	0.000
108	D	125	ILE	0	-0.005	0.009	42.976	0.000	0.000	0.000	0.000	0.000	0.000
109	D	126	TYR	0	-0.005	-0.005	46.946	0.002	0.002	0.000	0.000	0.000	0.000
110	D	127	ASN	0	0.041	0.000	50.232	0.000	0.000	0.000	0.000	0.000	0.000
111	D	128	LYS	1	0.891	0.927	48.743	0.061	0.061	0.000	0.000	0.000	0.000
112	D	129	ASP	-1	-0.840	-0.906	54.211	-0.048	-0.048	0.000	0.000	0.000	0.000
113	D	130	LEU	0	-0.083	-0.038	56.882	0.002	0.002	0.000	0.000	0.000	0.000
114	D	131	LEU	0	-0.034	-0.022	54.972	0.002	0.002	0.000	0.000	0.000	0.000
115	D	132	PRO	0	0.009	0.012	54.961	-0.002	-0.002	0.000	0.000	0.000	0.000
116	D	133	ASN	0	-0.053	-0.034	54.837	0.000	0.000	0.000	0.000	0.000	0.000
117	D	134	PRO	0	0.032	0.037	50.961	0.001	0.001	0.000	0.000	0.000	0.000
118	D	135	PRO	0	-0.022	-0.009	53.763	0.001	0.001	0.000	0.000	0.000	0.000
119	D	136	LYS	1	0.844	0.899	52.030	0.038	0.038	0.000	0.000	0.000	0.000
120	D	137	THR	0	-0.070	-0.020	52.385	0.000	0.000	0.000	0.000	0.000	0.000
121	D	138	TRP	0	0.059	-0.001	48.842	0.000	0.000	0.000	0.000	0.000	0.000
122	D	139	GLU	-1	-0.801	-0.922	54.532	-0.039	-0.039	0.000	0.000	0.000	0.000
123	D	140	GLU	-1	-0.775	-0.861	56.520	-0.038	-0.038	0.000	0.000	0.000	0.000
124	D	141	ILE	0	-0.013	0.001	53.368	0.001	0.001	0.000	0.000	0.000	0.000
125	D	142	PRO	0	-0.007	-0.005	58.010	0.000	0.000	0.000	0.000	0.000	0.000
126	D	143	ALA	0	0.005	0.002	61.123	0.001	0.001	0.000	0.000	0.000	0.000
127	D	144	LEU	0	0.032	0.021	58.029	0.001	0.001	0.000	0.000	0.000	0.000
128	D	145	ASP	-1	-0.725	-0.853	59.605	-0.042	-0.042	0.000	0.000	0.000	0.000
129	D	146	LYS	1	0.878	0.944	61.330	0.035	0.035	0.000	0.000	0.000	0.000
130	D	147	GLU	-1	-0.818	-0.879	64.385	-0.034	-0.034	0.000	0.000	0.000	0.000
131	D	148	LEU	0	0.023	0.001	59.285	0.000	0.000	0.000	0.000	0.000	0.000
132	D	149	LYS	1	0.815	0.902	60.849	0.041	0.041	0.000	0.000	0.000	0.000
133	D	150	ALA	0	-0.056	-0.014	65.090	0.000	0.000	0.000	0.000	0.000	0.000
134	D	151	LYS	1	0.744	0.855	64.461	0.037	0.037	0.000	0.000	0.000	0.000
135	D	152	GLY	0	-0.019	0.000	65.126	-0.001	-0.001	0.000	0.000	0.000	0.000
136	D	153	LYS	1	0.851	0.931	59.502	0.044	0.044	0.000	0.000	0.000	0.000
137	D	154	SER	0	0.006	0.015	56.906	0.001	0.001	0.000	0.000	0.000	0.000
138	D	155	ALA	0	0.018	-0.001	57.127	-0.001	-0.001	0.000	0.000	0.000	0.000
139	D	156	LEU	0	-0.028	-0.013	50.566	-0.001	-0.001	0.000	0.000	0.000	0.000
140	D	157	MET	0	-0.011	0.011	52.439	0.001	0.001	0.000	0.000	0.000	0.000
141	D	158	PHE	0	0.035	0.007	47.307	-0.002	-0.002	0.000	0.000	0.000	0.000
142	D	159	ASN	0	0.027	0.012	43.879	0.005	0.005	0.000	0.000	0.000	0.000
143	D	160	LEU	0	0.009	-0.009	47.231	0.000	0.000	0.000	0.000	0.000	0.000
144	D	161	GLN	0	-0.044	-0.028	47.071	0.001	0.001	0.000	0.000	0.000	0.000
145	D	162	GLU	-1	-0.799	-0.870	41.489	-0.088	-0.088	0.000	0.000	0.000	0.000
146	D	163	PRO	0	-0.020	0.002	41.542	0.002	0.002	0.000	0.000	0.000	0.000
147	D	164	TYR	0	-0.003	-0.009	36.425	0.002	0.002	0.000	0.000	0.000	0.000
148	D	165	PHE	0	0.042	0.007	40.873	0.000	0.000	0.000	0.000	0.000	0.000
149	D	166	THR	0	-0.034	-0.008	43.740	0.003	0.003	0.000	0.000	0.000	0.000
150	D	167	TRP	0	-0.043	-0.032	41.248	0.005	0.005	0.000	0.000	0.000	0.000
151	D	168	PRO	0	0.022	0.015	42.906	0.003	0.003	0.000	0.000	0.000	0.000
152	D	169	LEU	0	-0.014	0.012	44.938	0.003	0.003	0.000	0.000	0.000	0.000
153	D	170	ILE	0	-0.036	-0.020	47.051	0.002	0.002	0.000	0.000	0.000	0.000
154	D	171	ALA	0	0.035	0.015	44.280	0.003	0.003	0.000	0.000	0.000	0.000
155	D	172	ALA	0	0.004	0.022	45.838	0.000	0.000	0.000	0.000	0.000	0.000
156	D	173	ASP	-1	-0.839	-0.906	47.202	-0.037	-0.037	0.000	0.000	0.000	0.000
157	D	174	GLY	0	0.014	-0.004	46.498	0.001	0.001	0.000	0.000	0.000	0.000
158	D	175	GLY	0	-0.022	0.010	45.976	0.001	0.001	0.000	0.000	0.000	0.000
159	D	176	TYR	0	-0.058	-0.057	40.859	-0.001	-0.001	0.000	0.000	0.000	0.000
160	D	177	ALA	0	-0.032	-0.017	38.549	0.002	0.002	0.000	0.000	0.000	0.000
161	D	178	PHE	0	-0.013	-0.022	36.764	0.002	0.002	0.000	0.000	0.000	0.000
162	D	179	LYS	1	0.890	0.947	37.878	0.037	0.037	0.000	0.000	0.000	0.000
163	D	180	TYR	0	-0.049	-0.048	30.630	0.001	0.001	0.000	0.000	0.000	0.000
164	D	181	GLU	-1	-0.851	-0.933	34.464	-0.031	-0.031	0.000	0.000	0.000	0.000
165	D	182	ASN	0	-0.062	-0.026	32.327	-0.002	-0.002	0.000	0.000	0.000	0.000
166	D	183	GLY	0	0.040	0.026	28.776	0.001	0.001	0.000	0.000	0.000	0.000
167	D	184	LYS	1	0.809	0.908	28.835	0.044	0.044	0.000	0.000	0.000	0.000
168	D	185	TYR	0	0.069	0.027	30.556	-0.001	-0.001	0.000	0.000	0.000	0.000
169	D	186	ASP	-1	-0.858	-0.917	34.276	-0.044	-0.044	0.000	0.000	0.000	0.000
170	D	187	ILE	0	-0.011	-0.018	34.218	-0.004	-0.004	0.000	0.000	0.000	0.000
171	D	188	LYS	1	0.779	0.864	38.323	0.045	0.045	0.000	0.000	0.000	0.000
172	D	189	ASP	-1	-0.858	-0.901	41.383	-0.042	-0.042	0.000	0.000	0.000	0.000
173	D	190	VAL	0	0.026	0.008	41.204	-0.003	-0.003	0.000	0.000	0.000	0.000
174	D	191	GLY	0	0.013	0.008	43.325	0.003	0.003	0.000	0.000	0.000	0.000
175	D	192	VAL	0	-0.016	-0.020	43.947	0.001	0.001	0.000	0.000	0.000	0.000
176	D	193	ASP	-1	-0.797	-0.894	46.589	-0.037	-0.037	0.000	0.000	0.000	0.000
177	D	194	ASN	0	-0.023	-0.005	47.475	0.003	0.003	0.000	0.000	0.000	0.000
178	D	195	ALA	0	0.033	-0.008	50.761	-0.001	-0.001	0.000	0.000	0.000	0.000
179	D	196	GLY	0	0.027	0.027	51.394	0.001	0.001	0.000	0.000	0.000	0.000
180	D	197	ALA	0	0.036	0.016	48.221	-0.001	-0.001	0.000	0.000	0.000	0.000
181	D	198	LYS	1	0.818	0.910	50.003	0.036	0.036	0.000	0.000	0.000	0.000
182	D	199	ALA	0	-0.032	-0.001	53.430	0.000	0.000	0.000	0.000	0.000	0.000
183	D	200	GLY	0	0.071	0.035	51.456	0.000	0.000	0.000	0.000	0.000	0.000
184	D	201	LEU	0	-0.007	-0.003	50.794	-0.001	-0.001	0.000	0.000	0.000	0.000
185	D	202	THR	0	-0.032	-0.033	52.777	0.001	0.001	0.000	0.000	0.000	0.000
186	D	203	PHE	0	0.003	0.004	54.932	0.001	0.001	0.000	0.000	0.000	0.000
187	D	204	LEU	0	0.013	0.006	50.358	0.000	0.000	0.000	0.000	0.000	0.000
188	D	205	VAL	0	0.026	0.011	54.451	0.000	0.000	0.000	0.000	0.000	0.000
189	D	206	ASP	-1	-0.811	-0.912	56.976	-0.035	-0.035	0.000	0.000	0.000	0.000
190	D	207	LEU	0	0.001	0.011	54.923	0.001	0.001	0.000	0.000	0.000	0.000
191	D	208	ILE	0	0.013	0.027	54.715	0.000	0.000	0.000	0.000	0.000	0.000
192	D	209	LYS	1	0.821	0.902	59.091	0.037	0.037	0.000	0.000	0.000	0.000
193	D	210	ASN	0	-0.070	-0.044	62.280	0.002	0.002	0.000	0.000	0.000	0.000
194	D	211	LYS	1	0.821	0.907	61.725	0.039	0.039	0.000	0.000	0.000	0.000
195	D	212	HIS	0	-0.036	-0.033	59.224	0.001	0.001	0.000	0.000	0.000	0.000
196	D	213	MET	0	-0.023	0.004	53.034	-0.002	-0.002	0.000	0.000	0.000	0.000
197	D	214	ASN	0	-0.021	-0.038	56.512	0.003	0.003	0.000	0.000	0.000	0.000
198	D	215	ALA	0	0.056	0.038	55.408	-0.002	-0.002	0.000	0.000	0.000	0.000
199	D	216	ASP	-1	-0.869	-0.914	53.984	-0.051	-0.051	0.000	0.000	0.000	0.000
200	D	217	THR	0	-0.079	-0.041	51.304	-0.002	-0.002	0.000	0.000	0.000	0.000
201	D	218	ASP	-1	-0.720	-0.843	48.071	-0.073	-0.073	0.000	0.000	0.000	0.000
202	D	219	TYR	0	-0.055	-0.038	41.832	0.001	0.001	0.000	0.000	0.000	0.000
203	D	220	SER	0	-0.043	-0.039	46.562	-0.001	-0.001	0.000	0.000	0.000	0.000
204	D	221	ILE	0	-0.043	-0.028	48.397	0.001	0.001	0.000	0.000	0.000	0.000
205	D	222	ALA	0	-0.006	0.006	48.720	0.002	0.002	0.000	0.000	0.000	0.000
206	D	223	GLU	-1	-0.783	-0.870	44.024	-0.087	-0.087	0.000	0.000	0.000	0.000
207	D	224	ALA	0	0.003	0.001	48.381	0.001	0.001	0.000	0.000	0.000	0.000
208	D	225	ALA	0	-0.004	0.009	51.209	0.002	0.002	0.000	0.000	0.000	0.000
209	D	226	PHE	0	-0.026	-0.013	48.396	0.002	0.002	0.000	0.000	0.000	0.000
210	D	227	ASN	0	0.030	0.001	46.475	0.002	0.002	0.000	0.000	0.000	0.000
211	D	228	LYS	1	0.789	0.876	50.778	0.057	0.057	0.000	0.000	0.000	0.000
212	D	229	GLY	0	0.006	0.018	53.926	0.002	0.002	0.000	0.000	0.000	0.000
213	D	230	GLU	-1	-0.858	-0.930	55.671	-0.051	-0.051	0.000	0.000	0.000	0.000
214	D	231	THR	0	-0.054	-0.036	53.286	0.001	0.001	0.000	0.000	0.000	0.000
215	D	232	ALA	0	0.020	0.013	54.755	-0.001	-0.001	0.000	0.000	0.000	0.000
216	D	233	MET	0	-0.021	-0.008	51.150	-0.001	-0.001	0.000	0.000	0.000	0.000
217	D	234	THR	0	-0.004	-0.023	46.772	-0.001	-0.001	0.000	0.000	0.000	0.000
218	D	235	ILE	0	-0.008	-0.001	44.501	0.000	0.000	0.000	0.000	0.000	0.000
219	D	236	ASN	0	0.021	-0.010	41.872	-0.004	-0.004	0.000	0.000	0.000	0.000
220	D	237	GLY	0	0.070	0.031	38.375	0.002	0.002	0.000	0.000	0.000	0.000
221	D	238	PRO	0	0.022	0.007	35.090	0.002	0.002	0.000	0.000	0.000	0.000
222	D	239	TRP	0	-0.020	0.001	35.335	0.001	0.001	0.000	0.000	0.000	0.000
223	D	240	ALA	0	-0.010	0.006	36.793	0.000	0.000	0.000	0.000	0.000	0.000
224	D	241	TRP	0	0.002	0.000	36.691	0.004	0.004	0.000	0.000	0.000	0.000
225	D	242	SER	0	0.069	0.043	38.930	0.003	0.003	0.000	0.000	0.000	0.000
226	D	243	ASN	0	-0.037	-0.027	40.947	0.000	0.000	0.000	0.000	0.000	0.000
227	D	244	ILE	0	0.013	0.033	43.866	0.005	0.005	0.000	0.000	0.000	0.000
228	D	245	ASP	-1	-0.764	-0.853	41.724	-0.084	-0.084	0.000	0.000	0.000	0.000
229	D	246	THR	0	-0.129	-0.074	43.803	0.003	0.003	0.000	0.000	0.000	0.000
230	D	247	SER	0	-0.043	-0.034	46.394	0.004	0.004	0.000	0.000	0.000	0.000
231	D	248	LYS	1	0.801	0.893	46.940	0.077	0.077	0.000	0.000	0.000	0.000
232	D	249	VAL	0	0.020	0.034	49.569	0.003	0.003	0.000	0.000	0.000	0.000
233	D	250	ASN	0	-0.013	-0.019	50.019	-0.004	-0.004	0.000	0.000	0.000	0.000
234	D	251	TYR	0	-0.062	-0.053	43.319	0.002	0.002	0.000	0.000	0.000	0.000
235	D	252	GLY	0	-0.009	-0.003	46.907	0.000	0.000	0.000	0.000	0.000	0.000
236	D	253	VAL	0	-0.013	-0.011	42.020	0.000	0.000	0.000	0.000	0.000	0.000
237	D	254	THR	0	-0.009	-0.002	45.033	0.001	0.001	0.000	0.000	0.000	0.000
238	D	255	VAL	0	0.036	0.018	43.887	-0.003	-0.003	0.000	0.000	0.000	0.000
239	D	256	LEU	0	-0.031	-0.018	43.006	0.002	0.002	0.000	0.000	0.000	0.000
240	D	257	PRO	0	-0.010	0.009	46.565	0.002	0.002	0.000	0.000	0.000	0.000
241	D	258	THR	0	-0.011	0.003	49.111	-0.001	-0.001	0.000	0.000	0.000	0.000
242	D	259	PHE	0	-0.001	-0.011	50.710	0.001	0.001	0.000	0.000	0.000	0.000
243	D	260	LYS	1	0.825	0.902	52.249	0.036	0.036	0.000	0.000	0.000	0.000
244	D	261	GLY	0	-0.016	-0.003	53.316	0.001	0.001	0.000	0.000	0.000	0.000
245	D	262	GLN	0	-0.041	-0.015	48.752	-0.001	-0.001	0.000	0.000	0.000	0.000
246	D	263	PRO	0	0.025	-0.004	44.989	-0.001	-0.001	0.000	0.000	0.000	0.000
247	D	264	SER	0	0.003	-0.017	45.668	0.000	0.000	0.000	0.000	0.000	0.000
248	D	265	LYS	1	0.835	0.922	41.344	0.054	0.054	0.000	0.000	0.000	0.000
249	D	266	PRO	0	-0.002	0.007	39.649	-0.001	-0.001	0.000	0.000	0.000	0.000
250	D	267	PHE	0	0.019	0.002	36.523	0.000	0.000	0.000	0.000	0.000	0.000
251	D	268	VAL	0	-0.046	-0.012	32.637	-0.003	-0.003	0.000	0.000	0.000	0.000
252	D	269	GLY	0	0.010	0.008	30.878	0.000	0.000	0.000	0.000	0.000	0.000
253	D	270	VAL	0	-0.019	-0.022	25.936	0.005	0.005	0.000	0.000	0.000	0.000
254	D	271	LEU	0	0.003	0.033	23.276	-0.011	-0.011	0.000	0.000	0.000	0.000
255	D	272	SER	0	0.006	-0.024	21.739	0.015	0.015	0.000	0.000	0.000	0.000
256	D	273	ALA	0	0.039	0.023	16.527	-0.015	-0.015	0.000	0.000	0.000	0.000
257	D	274	GLY	0	-0.005	-0.005	16.587	0.037	0.037	0.000	0.000	0.000	0.000
258	D	275	ILE	0	0.020	0.020	10.215	-0.054	-0.054	0.000	0.000	0.000	0.000
259	D	276	ASN	0	-0.017	-0.017	10.243	0.113	0.113	0.000	0.000	0.000	0.000
260	D	277	ALA	0	0.017	-0.002	10.485	-0.034	-0.034	0.000	0.000	0.000	0.000
261	D	278	ALA	0	-0.034	-0.009	9.707	0.065	0.065	0.000	0.000	0.000	0.000
262	D	279	SER	0	-0.056	-0.045	5.342	-0.067	-0.067	0.000	0.000	0.000	0.000
263	D	280	PRO	0	-0.028	0.010	4.381	-0.290	-0.130	-0.001	-0.013	-0.146	0.000
264	D	281	ASN	0	0.005	-0.007	2.709	-5.082	-2.931	1.009	-1.361	-1.800	-0.009
265	D	282	LYS	1	0.944	0.972	2.543	-1.270	-0.209	1.119	-0.254	-1.926	-0.004
266	D	283	GLU	-1	-0.868	-0.937	3.657	0.180	0.302	0.027	-0.011	-0.138	0.000
267	D	284	LEU	0	0.020	0.019	7.211	0.025	0.025	0.000	0.000	0.000	0.000
268	D	285	ALA	0	-0.046	-0.036	5.798	0.096	0.096	0.000	0.000	0.000	0.000
269	D	286	LYN	0	-0.013	-0.003	5.934	0.082	0.082	0.000	0.000	0.000	0.000
270	D	287	GLU	-1	-0.861	-0.927	9.191	0.000	0.000	0.000	0.000	0.000	0.000
271	D	288	PHE	0	-0.058	-0.032	10.848	0.063	0.063	0.000	0.000	0.000	0.000
272	D	289	LEU	0	0.052	0.036	10.452	0.004	0.004	0.000	0.000	0.000	0.000
273	D	290	GLU	-1	-0.862	-0.952	12.433	-0.495	-0.495	0.000	0.000	0.000	0.000
274	D	291	ASN	0	-0.099	-0.078	15.192	0.024	0.024	0.000	0.000	0.000	0.000
275	D	292	TYR	0	-0.052	-0.020	14.956	0.049	0.049	0.000	0.000	0.000	0.000
276	D	293	LEU	0	0.023	0.028	16.422	0.009	0.009	0.000	0.000	0.000	0.000
277	D	294	LEU	0	-0.038	-0.019	18.107	0.027	0.027	0.000	0.000	0.000	0.000
278	D	295	THR	0	-0.072	-0.066	20.357	0.025	0.025	0.000	0.000	0.000	0.000
279	D	296	ASP	-1	-0.778	-0.870	22.975	-0.111	-0.111	0.000	0.000	0.000	0.000
280	D	297	GLU	-1	-0.862	-0.918	22.837	-0.124	-0.124	0.000	0.000	0.000	0.000
281	D	298	GLY	0	0.014	0.019	21.232	-0.013	-0.013	0.000	0.000	0.000	0.000
282	D	299	LEU	0	-0.015	-0.024	21.984	-0.016	-0.016	0.000	0.000	0.000	0.000
283	D	300	GLU	-1	-0.829	-0.886	24.326	-0.145	-0.145	0.000	0.000	0.000	0.000
284	D	301	ALA	0	0.024	0.003	23.120	0.001	0.001	0.000	0.000	0.000	0.000
285	D	302	VAL	0	-0.021	-0.003	21.319	-0.002	-0.002	0.000	0.000	0.000	0.000
286	D	303	ASN	0	-0.027	-0.012	24.183	0.002	0.002	0.000	0.000	0.000	0.000
287	D	304	LYS	1	0.779	0.881	27.372	0.166	0.166	0.000	0.000	0.000	0.000
288	D	305	ASP	-1	-0.848	-0.889	26.969	-0.190	-0.190	0.000	0.000	0.000	0.000
289	D	306	LYS	1	0.765	0.844	27.595	0.202	0.202	0.000	0.000	0.000	0.000
290	D	307	PRO	0	-0.013	0.018	28.473	-0.008	-0.008	0.000	0.000	0.000	0.000
291	D	308	LEU	0	0.025	-0.004	24.422	-0.006	-0.006	0.000	0.000	0.000	0.000
292	D	309	GLY	0	-0.042	-0.006	28.581	0.000	0.000	0.000	0.000	0.000	0.000
293	D	310	ALA	0	0.009	0.008	31.903	0.004	0.004	0.000	0.000	0.000	0.000
294	D	311	VAL	0	-0.003	-0.019	27.398	-0.011	-0.011	0.000	0.000	0.000	0.000
295	D	312	ALA	0	-0.013	-0.025	25.803	0.012	0.012	0.000	0.000	0.000	0.000
296	D	313	LEU	0	-0.030	-0.005	24.501	0.011	0.011	0.000	0.000	0.000	0.000
297	D	314	LYS	1	0.819	0.892	27.401	0.068	0.068	0.000	0.000	0.000	0.000
298	D	315	SER	0	0.023	-0.017	28.220	0.001	0.001	0.000	0.000	0.000	0.000
299	D	316	TYR	0	0.070	0.026	27.990	-0.001	-0.001	0.000	0.000	0.000	0.000
300	D	317	GLU	-1	-0.809	-0.911	29.995	-0.105	-0.105	0.000	0.000	0.000	0.000
301	D	318	GLU	-1	-0.985	-1.003	32.370	-0.060	-0.060	0.000	0.000	0.000	0.000
302	D	319	GLU	-1	-0.870	-0.909	32.460	-0.082	-0.082	0.000	0.000	0.000	0.000
303	D	320	LEU	0	0.001	0.005	30.350	0.003	0.003	0.000	0.000	0.000	0.000
304	D	321	ALA	0	-0.024	-0.009	34.610	0.002	0.002	0.000	0.000	0.000	0.000
305	D	322	LYS	1	0.756	0.855	36.185	0.086	0.086	0.000	0.000	0.000	0.000
306	D	323	ASP	-1	-0.817	-0.887	38.053	-0.085	-0.085	0.000	0.000	0.000	0.000
307	D	324	PRO	0	0.008	-0.008	39.545	-0.001	-0.001	0.000	0.000	0.000	0.000
308	D	325	ARG	1	0.830	0.891	38.980	0.093	0.093	0.000	0.000	0.000	0.000
309	D	326	ILE	0	0.002	0.024	34.285	-0.002	-0.002	0.000	0.000	0.000	0.000
310	D	327	ALA	0	0.048	0.025	37.186	-0.001	-0.001	0.000	0.000	0.000	0.000
311	D	328	ALA	0	-0.025	-0.007	38.929	0.001	0.001	0.000	0.000	0.000	0.000
312	D	329	THR	0	-0.029	-0.018	35.347	0.000	0.000	0.000	0.000	0.000	0.000
313	D	330	MET	0	0.007	0.025	31.845	0.001	0.001	0.000	0.000	0.000	0.000
314	D	331	GLU	-1	-0.847	-0.921	36.347	-0.056	-0.056	0.000	0.000	0.000	0.000
315	D	332	ASN	0	-0.010	-0.009	39.810	0.008	0.008	0.000	0.000	0.000	0.000
316	D	333	ALA	0	0.007	0.008	34.634	0.001	0.001	0.000	0.000	0.000	0.000
317	D	334	GLN	0	-0.064	-0.041	35.324	0.005	0.005	0.000	0.000	0.000	0.000
318	D	335	LYS	1	0.737	0.855	37.756	0.066	0.066	0.000	0.000	0.000	0.000
319	D	336	GLY	0	0.009	0.012	38.586	0.003	0.003	0.000	0.000	0.000	0.000
320	D	337	GLU	-1	-0.839	-0.912	37.312	-0.066	-0.066	0.000	0.000	0.000	0.000
321	D	338	ILE	0	0.017	0.008	30.795	-0.005	-0.005	0.000	0.000	0.000	0.000
322	D	339	MET	0	-0.006	0.012	32.144	0.005	0.005	0.000	0.000	0.000	0.000
323	D	340	PRO	0	0.020	0.005	31.492	-0.007	-0.007	0.000	0.000	0.000	0.000
324	D	341	ASN	0	0.011	0.025	26.842	0.005	0.005	0.000	0.000	0.000	0.000
325	D	342	ILE	0	-0.003	-0.012	28.142	-0.004	-0.004	0.000	0.000	0.000	0.000
326	D	343	PRO	0	0.045	0.024	29.471	0.001	0.001	0.000	0.000	0.000	0.000
327	D	344	GLN	0	0.032	0.011	31.863	-0.004	-0.004	0.000	0.000	0.000	0.000
328	D	345	MET	0	0.039	0.029	33.815	0.008	0.008	0.000	0.000	0.000	0.000
329	D	346	SER	0	-0.053	-0.029	34.230	0.000	0.000	0.000	0.000	0.000	0.000
330	D	347	ALA	0	-0.028	-0.008	36.673	0.002	0.002	0.000	0.000	0.000	0.000
331	D	348	PHE	0	0.034	0.024	38.708	0.003	0.003	0.000	0.000	0.000	0.000
332	D	349	TRP	0	0.014	-0.009	35.121	0.006	0.006	0.000	0.000	0.000	0.000
333	D	350	TYR	0	-0.008	-0.008	40.475	0.002	0.002	0.000	0.000	0.000	0.000
334	D	351	ALA	0	0.015	0.022	42.843	0.003	0.003	0.000	0.000	0.000	0.000
335	D	352	VAL	0	0.017	0.003	43.655	0.003	0.003	0.000	0.000	0.000	0.000
336	D	353	ARG	1	0.822	0.889	40.324	0.084	0.084	0.000	0.000	0.000	0.000
337	D	354	THR	0	-0.033	-0.031	45.950	0.003	0.003	0.000	0.000	0.000	0.000
338	D	355	ALA	0	0.013	0.022	48.467	0.003	0.003	0.000	0.000	0.000	0.000
339	D	356	VAL	0	0.010	-0.001	47.770	0.003	0.003	0.000	0.000	0.000	0.000
340	D	357	ILE	0	0.038	0.020	48.549	0.002	0.002	0.000	0.000	0.000	0.000
341	D	358	ASN	0	-0.011	0.001	51.982	0.002	0.002	0.000	0.000	0.000	0.000
342	D	359	ALA	0	0.008	0.014	53.817	0.002	0.002	0.000	0.000	0.000	0.000
343	D	360	ALA	0	-0.022	-0.016	53.868	0.002	0.002	0.000	0.000	0.000	0.000
344	D	361	SER	0	-0.093	-0.067	55.749	0.001	0.001	0.000	0.000	0.000	0.000
345	D	362	GLY	0	-0.021	-0.006	57.926	0.001	0.001	0.000	0.000	0.000	0.000
346	D	363	ARG	1	0.823	0.914	55.201	0.047	0.047	0.000	0.000	0.000	0.000
347	D	364	GLN	0	-0.017	-0.015	54.391	-0.001	-0.001	0.000	0.000	0.000	0.000
348	D	365	THR	0	-0.052	-0.060	58.374	-0.001	-0.001	0.000	0.000	0.000	0.000
349	D	366	VAL	0	0.024	-0.007	54.090	-0.001	-0.001	0.000	0.000	0.000	0.000
350	D	367	ASP	-1	-0.840	-0.920	54.292	-0.036	-0.036	0.000	0.000	0.000	0.000
351	D	368	GLU	-1	-0.854	-0.888	54.661	-0.036	-0.036	0.000	0.000	0.000	0.000
352	D	369	ALA	0	0.022	0.028	52.594	-0.001	-0.001	0.000	0.000	0.000	0.000
353	D	370	LEU	0	0.013	-0.006	48.985	-0.002	-0.002	0.000	0.000	0.000	0.000
354	D	371	LYS	1	0.824	0.905	49.728	0.036	0.036	0.000	0.000	0.000	0.000
355	D	372	ASP	-1	-0.831	-0.903	50.307	-0.043	-0.043	0.000	0.000	0.000	0.000
356	D	373	ALA	0	-0.007	0.004	46.681	-0.002	-0.002	0.000	0.000	0.000	0.000
357	D	374	GLN	0	0.046	0.041	45.602	-0.001	-0.001	0.000	0.000	0.000	0.000
358	D	375	THR	0	-0.048	-0.016	45.501	-0.001	-0.001	0.000	0.000	0.000	0.000
359	D	376	ASN	0	-0.052	-0.038	44.969	-0.001	-0.001	0.000	0.000	0.000	0.000
360	D	377	SER	0	-0.036	-0.039	41.673	-0.004	-0.004	0.000	0.000	0.000	0.000
361	D	378	SER	0	-0.015	-0.006	40.685	-0.001	-0.001	0.000	0.000	0.000	0.000
362	D	379	SER	0	-0.028	0.012	42.159	0.002	0.002	0.000	0.000	0.000	0.000

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