FMO DATABASE

FMODB ID: 52V4Z

Calculation Name: 3CPR-A-Xray372

Preferred Name:

Target Type:

Ligand Name: (2s)-2-amino-6-[(1-hydroxy-1-oxo-propan-2-ylidene)amino]hexanoic acid

ligand 3-letter code: KPI

PDB ID: 3CPR

Chain ID: A

ChEMBL ID:

UniProt ID: P19808

Base Structure: X-ray

Registration Date: 2023-09-19

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	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	302
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4024742.336603
FMO2-HF: Nuclear repulsion	3915551.947623
FMO2-HF: Total energy	-109190.38898
FMO2-MP2: Total energy	-109513.0277

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:3:ILE)

Summations of interaction energy for fragment #1(A:3: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.
-3.963	-0.904	-0.029	-1.52	-1.51	0.005

Interaction energy analysis for fragmet #1(A:3:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.023 / q_NPA : 0.017

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	5	SER	0	-0.021	-0.004	3.812	-1.570	1.489	-0.029	-1.520	-1.510	0.005
4	A	6	THR	0	-0.031	-0.016	5.543	-0.099	-0.099	0.000	0.000	0.000	0.000
5	A	7	GLY	0	0.052	0.051	9.180	0.151	0.151	0.000	0.000	0.000	0.000
6	A	8	LEU	0	-0.055	-0.032	11.904	0.004	0.004	0.000	0.000	0.000	0.000
7	A	9	THR	0	-0.024	-0.029	15.076	0.058	0.058	0.000	0.000	0.000	0.000
8	A	10	ALA	0	-0.003	0.014	14.835	-0.094	-0.094	0.000	0.000	0.000	0.000
9	A	11	LYS	1	0.851	0.880	11.174	0.792	0.792	0.000	0.000	0.000	0.000
10	A	12	THR	0	0.008	0.001	14.691	-0.048	-0.048	0.000	0.000	0.000	0.000
11	A	13	GLY	0	0.069	0.031	17.152	0.033	0.033	0.000	0.000	0.000	0.000
12	A	14	VAL	0	0.016	0.021	13.642	0.037	0.037	0.000	0.000	0.000	0.000
13	A	15	GLU	-1	-0.948	-0.964	11.810	-0.895	-0.895	0.000	0.000	0.000	0.000
14	A	16	HIS	0	-0.034	-0.021	15.334	0.036	0.036	0.000	0.000	0.000	0.000
15	A	17	PHE	0	0.000	-0.017	19.094	0.037	0.037	0.000	0.000	0.000	0.000
16	A	18	GLY	0	0.050	0.059	17.507	0.029	0.029	0.000	0.000	0.000	0.000
17	A	19	THR	0	-0.055	-0.054	15.220	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	20	VAL	0	-0.006	-0.009	18.539	0.040	0.040	0.000	0.000	0.000	0.000
19	A	21	GLY	0	0.087	0.051	21.112	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	22	VAL	0	-0.046	-0.006	24.047	0.011	0.011	0.000	0.000	0.000	0.000
21	A	23	ALA	0	-0.038	-0.006	27.830	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	24	MET	0	-0.023	-0.011	29.989	0.007	0.007	0.000	0.000	0.000	0.000
23	A	25	VAL	0	0.013	0.004	31.734	0.005	0.005	0.000	0.000	0.000	0.000
24	A	26	THR	0	-0.030	-0.031	34.808	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	27	PRO	0	-0.036	-0.018	36.054	0.006	0.006	0.000	0.000	0.000	0.000
26	A	28	PHE	0	-0.030	-0.022	39.171	0.000	0.000	0.000	0.000	0.000	0.000
27	A	29	THR	0	0.034	0.017	42.898	0.001	0.001	0.000	0.000	0.000	0.000
28	A	30	GLU	-1	-0.945	-0.988	45.382	-0.061	-0.061	0.000	0.000	0.000	0.000
29	A	31	SER	0	-0.081	-0.034	48.471	0.003	0.003	0.000	0.000	0.000	0.000
30	A	32	GLY	0	0.000	0.015	47.103	0.001	0.001	0.000	0.000	0.000	0.000
31	A	33	ASP	-1	-0.878	-0.931	46.264	-0.071	-0.071	0.000	0.000	0.000	0.000
32	A	34	ILE	0	-0.022	-0.005	38.377	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	35	ASP	-1	-0.864	-0.936	40.473	-0.086	-0.086	0.000	0.000	0.000	0.000
34	A	36	ILE	0	0.012	-0.014	36.212	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	37	ALA	0	-0.011	0.003	36.130	-0.007	-0.007	0.000	0.000	0.000	0.000
36	A	38	ALA	0	0.080	0.036	35.863	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	39	GLY	0	-0.025	-0.013	34.701	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	40	ARG	1	0.773	0.854	31.086	0.118	0.118	0.000	0.000	0.000	0.000
39	A	41	GLU	-1	-0.926	-0.952	30.916	-0.112	-0.112	0.000	0.000	0.000	0.000
40	A	42	VAL	0	-0.015	-0.023	31.251	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	43	ALA	0	0.036	0.010	28.089	-0.009	-0.009	0.000	0.000	0.000	0.000
42	A	44	ALA	0	0.026	0.007	26.585	-0.016	-0.016	0.000	0.000	0.000	0.000
43	A	45	TYR	0	-0.012	-0.001	26.433	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	46	LEU	0	-0.028	-0.033	26.764	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	47	VAL	0	0.006	0.005	21.269	-0.010	-0.010	0.000	0.000	0.000	0.000
46	A	48	ASP	-1	-0.852	-0.899	22.043	-0.214	-0.214	0.000	0.000	0.000	0.000
47	A	49	LYS	1	0.840	0.933	23.063	0.144	0.144	0.000	0.000	0.000	0.000
48	A	50	GLY	0	0.010	0.002	20.315	0.001	0.001	0.000	0.000	0.000	0.000
49	A	51	LEU	0	-0.070	-0.013	20.014	-0.032	-0.032	0.000	0.000	0.000	0.000
50	A	52	ASP	-1	-0.692	-0.809	16.931	-0.452	-0.452	0.000	0.000	0.000	0.000
51	A	53	SER	0	-0.013	-0.023	19.680	-0.010	-0.010	0.000	0.000	0.000	0.000
52	A	54	LEU	0	-0.011	-0.003	22.346	0.021	0.021	0.000	0.000	0.000	0.000
53	A	55	VAL	0	-0.010	0.009	26.085	0.000	0.000	0.000	0.000	0.000	0.000
54	A	56	LEU	0	0.015	0.004	28.708	0.013	0.013	0.000	0.000	0.000	0.000
55	A	57	ALA	0	0.020	0.000	31.509	0.001	0.001	0.000	0.000	0.000	0.000
56	A	58	GLY	0	0.073	0.036	33.587	0.000	0.000	0.000	0.000	0.000	0.000
57	A	59	THR	0	-0.086	-0.087	34.414	0.009	0.009	0.000	0.000	0.000	0.000
58	A	60	THR	0	-0.033	-0.037	34.235	0.009	0.009	0.000	0.000	0.000	0.000
59	A	61	GLY	0	0.022	0.035	35.680	0.003	0.003	0.000	0.000	0.000	0.000
60	A	62	GLU	-1	-0.762	-0.886	36.371	-0.091	-0.091	0.000	0.000	0.000	0.000
61	A	63	SER	0	0.001	0.009	37.647	0.007	0.007	0.000	0.000	0.000	0.000
62	A	64	PRO	0	-0.017	-0.011	39.640	0.003	0.003	0.000	0.000	0.000	0.000
63	A	65	THR	0	0.016	0.018	43.218	0.003	0.003	0.000	0.000	0.000	0.000
64	A	66	THR	0	0.047	0.052	40.391	0.001	0.001	0.000	0.000	0.000	0.000
65	A	67	THR	0	-0.016	-0.028	42.838	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	68	ALA	0	0.024	-0.006	40.381	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	69	ALA	0	0.006	0.000	39.471	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	70	GLU	-1	-0.709	-0.823	39.672	-0.091	-0.091	0.000	0.000	0.000	0.000
69	A	71	LYS	1	0.812	0.905	36.416	0.104	0.104	0.000	0.000	0.000	0.000
70	A	72	LEU	0	0.006	0.009	34.388	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	73	GLU	-1	-0.967	-0.990	34.891	-0.098	-0.098	0.000	0.000	0.000	0.000
72	A	74	LEU	0	0.039	0.020	33.334	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	75	LEU	0	-0.021	-0.009	28.859	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	76	LYS	1	0.938	0.961	30.420	0.101	0.101	0.000	0.000	0.000	0.000
75	A	77	ALA	0	0.022	0.022	31.189	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	78	VAL	0	0.014	-0.008	27.681	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	79	ARG	1	0.897	0.952	24.267	0.194	0.194	0.000	0.000	0.000	0.000
78	A	80	GLU	-1	-0.930	-0.950	26.330	-0.130	-0.130	0.000	0.000	0.000	0.000
79	A	81	GLU	-1	-0.918	-0.921	27.814	-0.139	-0.139	0.000	0.000	0.000	0.000
80	A	82	VAL	0	-0.042	-0.044	24.022	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	83	GLY	0	0.031	0.017	22.906	-0.021	-0.021	0.000	0.000	0.000	0.000
82	A	84	ASP	-1	-0.981	-0.988	20.100	-0.249	-0.249	0.000	0.000	0.000	0.000
83	A	85	ARG	1	0.768	0.872	18.146	0.195	0.195	0.000	0.000	0.000	0.000
84	A	86	ALA	0	-0.010	-0.002	19.148	-0.016	-0.016	0.000	0.000	0.000	0.000
85	A	87	LYS	1	0.824	0.942	16.811	0.452	0.452	0.000	0.000	0.000	0.000
86	A	88	LEU	0	-0.008	0.001	21.104	0.022	0.022	0.000	0.000	0.000	0.000
87	A	89	ILE	0	-0.028	-0.014	23.387	0.003	0.003	0.000	0.000	0.000	0.000
88	A	90	ALA	0	0.035	0.018	26.616	0.013	0.013	0.000	0.000	0.000	0.000
89	A	91	GLY	0	-0.014	0.008	30.194	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	92	VAL	0	-0.027	-0.021	32.626	0.009	0.009	0.000	0.000	0.000	0.000
91	A	93	GLY	0	-0.015	0.003	35.041	0.007	0.007	0.000	0.000	0.000	0.000
92	A	94	THR	0	-0.002	-0.018	36.886	0.004	0.004	0.000	0.000	0.000	0.000
93	A	95	ASN	0	-0.049	-0.035	40.637	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	96	ASN	0	0.027	0.012	42.855	0.004	0.004	0.000	0.000	0.000	0.000
95	A	97	THR	0	0.046	0.021	40.475	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	98	ARG	1	0.867	0.934	41.049	0.075	0.075	0.000	0.000	0.000	0.000
97	A	99	THR	0	0.031	0.011	41.875	0.000	0.000	0.000	0.000	0.000	0.000
98	A	100	SER	0	-0.056	-0.038	37.932	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	101	VAL	0	0.025	0.018	37.181	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	102	GLU	-1	-0.833	-0.909	37.280	-0.090	-0.090	0.000	0.000	0.000	0.000
101	A	103	LEU	0	-0.044	-0.031	36.557	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	104	ALA	0	0.023	0.009	33.179	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	105	GLU	-1	-0.875	-0.934	32.728	-0.116	-0.116	0.000	0.000	0.000	0.000
104	A	106	ALA	0	-0.058	-0.027	33.890	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	107	ALA	0	0.009	-0.002	30.985	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	108	ALA	0	0.030	0.020	29.220	-0.009	-0.009	0.000	0.000	0.000	0.000
107	A	109	SER	0	-0.050	-0.026	29.333	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	110	ALA	0	-0.068	-0.027	30.992	0.002	0.002	0.000	0.000	0.000	0.000
109	A	111	GLY	0	-0.033	-0.023	26.908	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	112	ALA	0	-0.046	-0.015	25.443	-0.015	-0.015	0.000	0.000	0.000	0.000
111	A	113	ASP	-1	-0.781	-0.881	20.460	-0.329	-0.329	0.000	0.000	0.000	0.000
112	A	114	GLY	0	0.015	0.002	22.812	-0.019	-0.019	0.000	0.000	0.000	0.000
113	A	115	LEU	0	-0.018	-0.010	25.039	0.018	0.018	0.000	0.000	0.000	0.000
114	A	116	LEU	0	-0.030	-0.008	28.496	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	117	VAL	0	-0.003	-0.015	30.334	0.014	0.014	0.000	0.000	0.000	0.000
116	A	118	VAL	0	-0.018	-0.004	33.339	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	119	THR	0	0.021	0.010	35.702	0.003	0.003	0.000	0.000	0.000	0.000
118	A	120	PRO	0	-0.006	0.010	38.135	0.004	0.004	0.000	0.000	0.000	0.000
119	A	121	TYR	0	0.053	0.025	40.428	0.004	0.004	0.000	0.000	0.000	0.000
120	A	122	TYR	0	-0.031	-0.008	43.544	0.003	0.003	0.000	0.000	0.000	0.000
121	A	123	SER	0	0.001	-0.013	46.682	0.002	0.002	0.000	0.000	0.000	0.000
122	A	124	LYS	1	0.814	0.928	46.004	0.084	0.084	0.000	0.000	0.000	0.000
123	A	125	PRO	0	0.043	0.037	43.525	0.003	0.003	0.000	0.000	0.000	0.000
124	A	126	SER	0	0.036	0.010	45.362	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	127	GLN	0	0.074	0.026	40.387	-0.007	-0.007	0.000	0.000	0.000	0.000
126	A	128	GLU	-1	-0.903	-0.955	41.463	-0.095	-0.095	0.000	0.000	0.000	0.000
127	A	129	GLY	0	-0.027	-0.010	42.761	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	130	LEU	0	-0.025	-0.012	38.814	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	131	LEU	0	0.023	0.015	37.159	-0.007	-0.007	0.000	0.000	0.000	0.000
130	A	132	ALA	0	-0.018	-0.002	38.398	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	133	HIS	0	-0.017	0.005	38.150	0.003	0.003	0.000	0.000	0.000	0.000
132	A	134	PHE	0	0.020	-0.018	34.423	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	135	GLY	0	0.032	0.030	34.943	-0.007	-0.007	0.000	0.000	0.000	0.000
134	A	136	ALA	0	-0.037	-0.026	35.814	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	137	ILE	0	-0.030	-0.027	33.322	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	138	ALA	0	-0.007	-0.012	31.290	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	139	ALA	0	-0.030	-0.006	31.623	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	140	ALA	0	-0.036	-0.004	34.158	0.003	0.003	0.000	0.000	0.000	0.000
139	A	141	THR	0	-0.062	-0.027	30.419	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	142	GLU	-1	-0.891	-0.950	26.345	-0.172	-0.172	0.000	0.000	0.000	0.000
141	A	143	VAL	0	-0.053	-0.016	25.412	-0.019	-0.019	0.000	0.000	0.000	0.000
142	A	144	PRO	0	0.004	0.015	21.729	0.010	0.010	0.000	0.000	0.000	0.000
143	A	145	ILE	0	0.006	-0.001	24.717	0.010	0.010	0.000	0.000	0.000	0.000
144	A	146	CYS	0	-0.041	-0.017	25.800	-0.015	-0.015	0.000	0.000	0.000	0.000
145	A	147	LEU	0	0.025	0.002	27.502	0.016	0.016	0.000	0.000	0.000	0.000
146	A	148	TYR	0	0.009	-0.009	30.217	-0.009	-0.009	0.000	0.000	0.000	0.000
147	A	149	ASP	-1	-0.750	-0.873	32.701	-0.126	-0.126	0.000	0.000	0.000	0.000
148	A	150	ILE	0	0.043	0.016	34.705	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	151	PRO	0	0.033	0.017	37.275	0.006	0.006	0.000	0.000	0.000	0.000
150	A	152	GLY	0	-0.020	-0.002	40.174	0.006	0.006	0.000	0.000	0.000	0.000
151	A	153	ARG	1	0.924	0.971	38.069	0.119	0.119	0.000	0.000	0.000	0.000
152	A	154	SER	0	-0.018	-0.023	40.159	0.004	0.004	0.000	0.000	0.000	0.000
153	A	155	GLY	0	0.008	0.006	42.595	0.004	0.004	0.000	0.000	0.000	0.000
154	A	156	ILE	0	-0.037	-0.031	42.103	0.005	0.005	0.000	0.000	0.000	0.000
155	A	157	PRO	0	0.017	0.018	39.323	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	158	ILE	0	0.042	0.030	34.199	0.005	0.005	0.000	0.000	0.000	0.000
157	A	159	GLU	-1	-0.941	-0.978	36.851	-0.099	-0.099	0.000	0.000	0.000	0.000
158	A	160	SER	0	0.064	0.007	35.556	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	161	ASP	-1	-0.812	-0.887	35.274	-0.113	-0.113	0.000	0.000	0.000	0.000
160	A	162	THR	0	-0.035	-0.041	36.519	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	163	MET	0	-0.010	0.001	31.309	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	164	ARG	1	0.798	0.863	31.807	0.122	0.122	0.000	0.000	0.000	0.000
163	A	165	ARG	1	0.880	0.944	32.181	0.103	0.103	0.000	0.000	0.000	0.000
164	A	166	LEU	0	-0.013	-0.004	32.353	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	167	SER	0	-0.060	-0.031	27.958	-0.008	-0.008	0.000	0.000	0.000	0.000
166	A	168	GLU	-1	-0.917	-0.957	28.015	-0.146	-0.146	0.000	0.000	0.000	0.000
167	A	169	LEU	0	-0.065	-0.028	29.584	0.003	0.003	0.000	0.000	0.000	0.000
168	A	170	PRO	0	0.033	0.008	26.446	-0.012	-0.012	0.000	0.000	0.000	0.000
169	A	171	THR	0	0.016	0.018	25.162	-0.019	-0.019	0.000	0.000	0.000	0.000
170	A	172	ILE	0	-0.057	-0.011	26.261	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	173	LEU	0	0.043	0.007	20.942	-0.013	-0.013	0.000	0.000	0.000	0.000
172	A	174	ALA	0	-0.017	-0.004	23.156	-0.026	-0.026	0.000	0.000	0.000	0.000
173	A	175	VAL	0	0.010	0.020	25.117	0.024	0.024	0.000	0.000	0.000	0.000
174	A	176	MCL	0	0.102	0.100	27.032	0.010	0.010	0.000	0.000	0.000	0.000
175	A	177	ASP	-1	-0.818	-0.927	28.923	-0.148	-0.148	0.000	0.000	0.000	0.000
176	A	178	ALA	0	-0.002	-0.008	30.894	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	179	LYS	1	0.782	0.882	33.898	0.149	0.149	0.000	0.000	0.000	0.000
178	A	180	GLY	0	0.007	0.000	33.725	0.008	0.008	0.000	0.000	0.000	0.000
179	A	181	ASP	-1	-0.896	-0.940	34.743	-0.115	-0.115	0.000	0.000	0.000	0.000
180	A	182	LEU	0	0.032	-0.009	31.176	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	183	VAL	0	-0.039	0.008	32.702	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	184	ALA	0	-0.012	-0.005	34.089	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	185	ALA	0	0.038	0.011	30.007	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	186	THR	0	-0.022	-0.022	28.822	-0.015	-0.015	0.000	0.000	0.000	0.000
185	A	187	SER	0	-0.085	-0.059	28.402	-0.008	-0.008	0.000	0.000	0.000	0.000
186	A	188	LEU	0	0.020	0.005	28.898	-0.006	-0.006	0.000	0.000	0.000	0.000
187	A	189	ILE	0	-0.007	0.026	23.891	-0.010	-0.010	0.000	0.000	0.000	0.000
188	A	190	LYS	1	0.917	0.960	23.846	0.183	0.183	0.000	0.000	0.000	0.000
189	A	191	GLU	-1	-0.873	-0.894	24.848	-0.152	-0.152	0.000	0.000	0.000	0.000
190	A	192	THR	0	-0.009	-0.029	26.466	-0.007	-0.007	0.000	0.000	0.000	0.000
191	A	193	GLY	0	0.004	0.023	22.738	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	194	LEU	0	-0.026	-0.002	22.361	-0.028	-0.028	0.000	0.000	0.000	0.000
193	A	195	ALA	0	-0.013	-0.003	20.620	-0.005	-0.005	0.000	0.000	0.000	0.000
194	A	196	TRP	0	0.013	0.002	22.395	0.035	0.035	0.000	0.000	0.000	0.000
195	A	197	TYR	0	-0.006	-0.023	19.263	-0.015	-0.015	0.000	0.000	0.000	0.000
196	A	198	SER	0	-0.028	-0.020	25.048	0.025	0.025	0.000	0.000	0.000	0.000
197	A	199	GLY	0	0.021	-0.008	27.399	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	200	ASP	-1	-0.898	-0.967	30.381	-0.122	-0.122	0.000	0.000	0.000	0.000
199	A	201	ASP	-1	-0.681	-0.801	29.835	-0.173	-0.173	0.000	0.000	0.000	0.000
200	A	202	PRO	0	-0.047	-0.015	30.457	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	203	LEU	0	-0.016	-0.017	30.573	0.004	0.004	0.000	0.000	0.000	0.000
202	A	204	ASN	0	-0.002	0.013	26.027	-0.015	-0.015	0.000	0.000	0.000	0.000
203	A	205	LEU	0	0.037	0.013	24.368	-0.014	-0.014	0.000	0.000	0.000	0.000
204	A	206	VAL	0	-0.032	-0.016	25.682	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	207	TRP	0	0.056	0.007	25.638	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	208	LEU	0	-0.019	0.017	20.241	-0.013	-0.013	0.000	0.000	0.000	0.000
207	A	209	ALA	0	-0.032	-0.015	22.192	-0.014	-0.014	0.000	0.000	0.000	0.000
208	A	210	LEU	0	-0.066	-0.028	24.264	0.005	0.005	0.000	0.000	0.000	0.000
209	A	211	GLY	0	-0.014	0.001	21.425	0.002	0.002	0.000	0.000	0.000	0.000
210	A	212	GLY	0	-0.031	-0.012	21.593	-0.019	-0.019	0.000	0.000	0.000	0.000
211	A	213	SER	0	-0.038	-0.042	18.734	-0.018	-0.018	0.000	0.000	0.000	0.000
212	A	214	GLY	0	0.002	-0.007	18.722	-0.038	-0.038	0.000	0.000	0.000	0.000
213	A	215	PHE	0	-0.072	-0.045	21.127	0.025	0.025	0.000	0.000	0.000	0.000
214	A	216	ILE	0	0.006	0.023	24.033	-0.008	-0.008	0.000	0.000	0.000	0.000
215	A	217	SER	0	-0.042	-0.071	26.765	0.018	0.018	0.000	0.000	0.000	0.000
216	A	218	VAL	0	-0.005	0.006	28.905	0.002	0.002	0.000	0.000	0.000	0.000
217	A	219	ILE	0	-0.003	-0.017	30.738	0.004	0.004	0.000	0.000	0.000	0.000
218	A	220	GLY	0	0.050	0.001	28.312	0.003	0.003	0.000	0.000	0.000	0.000
219	A	221	HIS	0	-0.040	-0.025	28.943	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	222	ALA	0	-0.008	-0.001	31.336	0.004	0.004	0.000	0.000	0.000	0.000
221	A	223	ALA	0	-0.005	-0.001	29.829	0.007	0.007	0.000	0.000	0.000	0.000
222	A	224	PRO	0	0.024	0.029	25.740	-0.009	-0.009	0.000	0.000	0.000	0.000
223	A	225	THR	0	0.003	-0.015	23.164	-0.009	-0.009	0.000	0.000	0.000	0.000
224	A	226	ALA	0	0.006	0.011	23.566	-0.010	-0.010	0.000	0.000	0.000	0.000
225	A	227	LEU	0	0.017	0.020	24.494	-0.008	-0.008	0.000	0.000	0.000	0.000
226	A	228	ARG	1	0.798	0.887	16.714	0.389	0.389	0.000	0.000	0.000	0.000
227	A	229	GLU	-1	-0.788	-0.891	19.832	-0.193	-0.193	0.000	0.000	0.000	0.000
228	A	230	LEU	0	-0.068	-0.010	20.965	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	231	TYR	0	0.010	-0.003	14.958	-0.018	-0.018	0.000	0.000	0.000	0.000
230	A	232	THR	0	0.002	-0.007	15.707	-0.017	-0.017	0.000	0.000	0.000	0.000
231	A	233	SER	0	0.011	-0.008	16.722	0.000	0.000	0.000	0.000	0.000	0.000
232	A	234	PHE	0	-0.031	-0.018	18.608	0.022	0.022	0.000	0.000	0.000	0.000
233	A	235	GLU	-1	-0.793	-0.847	12.094	-0.699	-0.699	0.000	0.000	0.000	0.000
234	A	236	GLU	-1	-0.959	-0.991	13.410	-0.332	-0.332	0.000	0.000	0.000	0.000
235	A	237	GLY	0	-0.018	-0.012	15.242	0.037	0.037	0.000	0.000	0.000	0.000
236	A	238	ASP	-1	-0.882	-0.937	18.245	-0.114	-0.114	0.000	0.000	0.000	0.000
237	A	239	LEU	0	0.013	-0.026	20.629	0.001	0.001	0.000	0.000	0.000	0.000
238	A	240	VAL	0	-0.087	-0.042	23.477	0.005	0.005	0.000	0.000	0.000	0.000
239	A	241	ARG	1	0.922	0.974	21.509	0.163	0.163	0.000	0.000	0.000	0.000
240	A	242	ALA	0	0.032	0.021	22.788	0.000	0.000	0.000	0.000	0.000	0.000
241	A	243	ARG	1	0.938	0.954	24.644	0.113	0.113	0.000	0.000	0.000	0.000
242	A	244	GLU	-1	-0.947	-0.967	27.832	-0.097	-0.097	0.000	0.000	0.000	0.000
243	A	245	ILE	0	0.003	0.006	24.129	0.008	0.008	0.000	0.000	0.000	0.000
244	A	246	ASN	0	-0.014	-0.016	28.096	-0.005	-0.005	0.000	0.000	0.000	0.000
245	A	247	ALA	0	-0.013	-0.003	29.555	0.005	0.005	0.000	0.000	0.000	0.000
246	A	248	LYS	1	0.848	0.943	30.993	0.106	0.106	0.000	0.000	0.000	0.000
247	A	249	LEU	0	0.020	-0.004	28.530	0.006	0.006	0.000	0.000	0.000	0.000
248	A	250	SER	0	-0.003	-0.014	32.912	0.000	0.000	0.000	0.000	0.000	0.000
249	A	251	PRO	0	-0.038	-0.015	35.726	0.002	0.002	0.000	0.000	0.000	0.000
250	A	252	LEU	0	0.026	0.019	32.856	0.004	0.004	0.000	0.000	0.000	0.000
251	A	253	VAL	0	0.036	0.022	34.225	0.001	0.001	0.000	0.000	0.000	0.000
252	A	254	ALA	0	-0.021	-0.007	36.782	0.003	0.003	0.000	0.000	0.000	0.000
253	A	255	ALA	0	0.023	0.004	39.588	0.003	0.003	0.000	0.000	0.000	0.000
254	A	256	GLN	0	-0.010	-0.001	34.469	0.002	0.002	0.000	0.000	0.000	0.000
255	A	257	GLY	0	-0.018	-0.001	39.388	0.001	0.001	0.000	0.000	0.000	0.000
256	A	258	ARG	1	0.777	0.876	41.668	0.082	0.082	0.000	0.000	0.000	0.000
257	A	259	LEU	0	-0.011	-0.010	42.172	0.002	0.002	0.000	0.000	0.000	0.000
258	A	260	GLY	0	0.019	0.022	41.332	0.001	0.001	0.000	0.000	0.000	0.000
259	A	261	GLY	0	-0.014	-0.041	37.587	0.000	0.000	0.000	0.000	0.000	0.000
260	A	262	VAL	0	0.011	0.015	37.915	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	263	SER	0	0.024	-0.004	39.668	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	264	LEU	0	-0.016	0.009	36.722	0.002	0.002	0.000	0.000	0.000	0.000
263	A	265	ALA	0	0.015	0.010	35.464	0.000	0.000	0.000	0.000	0.000	0.000
264	A	266	LYS	1	0.816	0.907	36.985	0.097	0.097	0.000	0.000	0.000	0.000
265	A	267	ALA	0	-0.011	-0.002	39.373	0.003	0.003	0.000	0.000	0.000	0.000
266	A	268	ALA	0	-0.019	-0.037	36.955	0.003	0.003	0.000	0.000	0.000	0.000
267	A	269	LEU	0	0.037	0.025	33.183	0.000	0.000	0.000	0.000	0.000	0.000
268	A	270	ARG	1	0.804	0.880	37.127	0.080	0.080	0.000	0.000	0.000	0.000
269	A	271	LEU	0	-0.062	-0.032	40.268	0.004	0.004	0.000	0.000	0.000	0.000
270	A	272	GLN	0	-0.140	-0.082	33.584	0.000	0.000	0.000	0.000	0.000	0.000
271	A	273	GLY	0	-0.037	-0.014	37.341	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	274	ILE	0	0.008	0.009	33.643	0.001	0.001	0.000	0.000	0.000	0.000
273	A	275	ASN	0	0.020	0.003	37.937	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	276	VAL	0	0.050	0.028	36.564	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	277	GLY	0	0.042	0.023	39.948	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	278	ASP	-1	-0.821	-0.882	42.963	-0.076	-0.076	0.000	0.000	0.000	0.000
277	A	279	PRO	0	-0.034	-0.016	43.088	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	280	ARG	1	0.720	0.839	44.507	0.088	0.088	0.000	0.000	0.000	0.000
279	A	281	LEU	0	0.025	0.016	46.884	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	282	PRO	0	-0.042	-0.043	48.074	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	283	ILE	0	-0.028	-0.007	43.467	0.001	0.001	0.000	0.000	0.000	0.000
282	A	284	MET	0	0.022	0.003	46.892	0.003	0.003	0.000	0.000	0.000	0.000
283	A	285	ALA	0	0.026	0.029	45.670	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	286	PRO	0	-0.014	-0.007	44.451	0.002	0.002	0.000	0.000	0.000	0.000
285	A	287	ASN	0	0.029	0.028	47.523	0.002	0.002	0.000	0.000	0.000	0.000
286	A	288	GLU	-1	-0.822	-0.937	49.767	-0.056	-0.056	0.000	0.000	0.000	0.000
287	A	289	GLN	0	-0.059	-0.035	50.785	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	290	GLU	-1	-0.884	-0.943	47.383	-0.070	-0.070	0.000	0.000	0.000	0.000
289	A	291	LEU	0	-0.011	-0.011	45.211	-0.004	-0.004	0.000	0.000	0.000	0.000
290	A	292	GLU	-1	-0.819	-0.878	45.965	-0.062	-0.062	0.000	0.000	0.000	0.000
291	A	293	ALA	0	0.010	0.009	46.672	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	294	LEU	0	-0.026	-0.007	39.960	-0.003	-0.003	0.000	0.000	0.000	0.000
293	A	295	ARG	1	0.869	0.896	41.750	0.060	0.060	0.000	0.000	0.000	0.000
294	A	296	GLU	-1	-0.892	-0.928	42.044	-0.066	-0.066	0.000	0.000	0.000	0.000
295	A	297	ASP	-1	-0.788	-0.890	40.049	-0.082	-0.082	0.000	0.000	0.000	0.000
296	A	298	MET	0	-0.002	0.012	36.610	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	299	LYS	1	0.875	0.949	37.262	0.069	0.069	0.000	0.000	0.000	0.000
298	A	300	LYS	1	0.804	0.906	38.157	0.071	0.071	0.000	0.000	0.000	0.000
299	A	301	ALA	0	0.018	0.016	34.426	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	302	GLY	0	-0.093	-0.052	33.491	-0.006	-0.006	0.000	0.000	0.000	0.000
301	A	303	VAL	0	0.018	0.009	31.917	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	304	LEU	0	0.022	0.024	34.454	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ILE)