FMO DATABASE

FMODB ID: 52LNZ

Calculation Name: 4NDJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name: {(4z)-2-(aminomethyl)-4-[(4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1h-imidazol-1-yl}acetic acid

ligand 3-letter code: CR2

PDB ID: 4NDJ

Chain ID: A

ChEMBL ID:

UniProt ID: P42212

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	280
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3939927.274299
FMO2-HF: Nuclear repulsion	3826912.459509
FMO2-HF: Total energy	-113014.81479
FMO2-MP2: Total energy	-113348.478758

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

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

Summations of interaction energy for fragment #1(A:1:THR)

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.
1.339	3.11	0.056	-0.769	-1.058	-0.003

Interaction energy analysis for fragmet #1(A:1:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.002 / q_NPA : -0.021

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	PHE	0	0.018	0.007	3.143	1.808	3.579	0.056	-0.769	-1.058	-0.003
4	A	4	SER	0	0.030	0.011	6.669	-0.540	-0.540	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.871	-0.960	10.103	0.069	0.069	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.946	-0.975	13.321	0.437	0.437	0.000	0.000	0.000	0.000
7	A	7	GLN	0	0.041	0.016	7.104	-0.059	-0.059	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.925	0.983	9.492	-0.052	-0.052	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.995	1.003	11.261	-0.240	-0.240	0.000	0.000	0.000	0.000
10	A	10	ALA	0	-0.004	-0.004	13.040	-0.037	-0.037	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.009	-0.014	7.569	-0.019	-0.019	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.912	-0.944	12.027	0.061	0.061	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.078	-0.052	14.427	-0.037	-0.037	0.000	0.000	0.000	0.000
14	A	14	ALA	0	-0.012	-0.010	13.945	-0.031	-0.031	0.000	0.000	0.000	0.000
15	A	15	PHE	0	0.012	0.016	14.028	-0.030	-0.030	0.000	0.000	0.000	0.000
16	A	16	TYR	0	0.003	-0.010	15.610	-0.032	-0.032	0.000	0.000	0.000	0.000
17	A	17	PHE	0	-0.013	-0.005	18.992	-0.024	-0.024	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.832	-0.901	16.446	0.245	0.245	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.873	0.915	15.253	-0.164	-0.164	0.000	0.000	0.000	0.000
20	A	20	ARG	1	0.936	0.968	20.620	-0.130	-0.130	0.000	0.000	0.000	0.000
21	A	21	LEU	0	0.008	0.020	21.085	-0.015	-0.015	0.000	0.000	0.000	0.000
22	A	22	THR	0	-0.003	-0.005	20.993	-0.014	-0.014	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.915	-0.960	23.760	0.059	0.059	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.910	-0.958	26.279	0.087	0.087	0.000	0.000	0.000	0.000
25	A	25	TRP	0	-0.012	-0.003	26.895	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	26	ARG	1	0.879	0.924	23.723	-0.088	-0.088	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.996	0.997	29.428	-0.082	-0.082	0.000	0.000	0.000	0.000
28	A	28	TYR	0	-0.006	0.016	31.898	-0.008	-0.008	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.001	-0.010	30.233	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	30	SER	0	-0.060	-0.030	33.558	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	31	GLN	0	-0.053	-0.035	35.313	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.868	0.939	36.944	-0.062	-0.062	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.019	-0.014	34.903	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	34	GLY	0	-0.009	0.023	38.735	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.054	-0.021	35.804	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	36	ASN	0	0.050	0.012	34.626	0.004	0.004	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.832	-0.947	29.427	0.052	0.052	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.818	-0.876	29.952	0.009	0.009	0.000	0.000	0.000	0.000
39	A	39	GLN	0	0.010	0.002	30.956	0.000	0.000	0.000	0.000	0.000	0.000
40	A	40	ILE	0	-0.001	0.012	29.110	0.000	0.000	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.844	-0.902	24.072	0.046	0.046	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.766	0.861	27.379	-0.010	-0.010	0.000	0.000	0.000	0.000
43	A	43	TRP	0	-0.015	-0.014	29.689	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	44	PHE	0	-0.002	-0.022	25.753	0.000	0.000	0.000	0.000	0.000	0.000
45	A	45	ARG	1	1.016	1.027	24.609	0.002	0.002	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.928	0.973	25.832	-0.015	-0.015	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.927	0.962	27.700	-0.053	-0.053	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.870	-0.949	20.483	0.051	0.051	0.000	0.000	0.000	0.000
49	A	49	GLN	0	0.030	0.017	24.060	0.000	0.000	0.000	0.000	0.000	0.000
50	A	50	GLN	0	-0.037	-0.031	25.389	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	51	ILE	0	-0.024	-0.011	23.883	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	52	MET	0	0.006	0.029	20.430	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	53	VAL	0	-0.015	-0.005	23.531	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	54	SER	0	-0.038	-0.024	26.471	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.938	0.981	21.252	-0.063	-0.063	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.019	0.007	24.094	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.947	-0.990	24.840	-0.014	-0.014	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.960	-0.978	27.346	0.021	0.021	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.062	-0.036	21.861	0.002	0.002	0.000	0.000	0.000	0.000
60	A	60	PHE	0	-0.036	-0.027	22.302	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.014	0.021	27.802	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	62	GLY	0	-0.023	-0.012	31.296	0.001	0.001	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.013	-0.006	32.073	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	64	VAL	0	0.012	0.010	25.505	0.003	0.003	0.000	0.000	0.000	0.000
65	A	65	PRO	0	0.041	0.026	27.404	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	66	ILE	0	-0.029	-0.023	24.271	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.009	0.009	22.502	0.004	0.004	0.000	0.000	0.000	0.000
68	A	68	VAL	0	-0.053	-0.038	22.451	-0.010	-0.010	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.930	-0.965	20.652	-0.100	-0.100	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.030	-0.009	20.264	-0.018	-0.018	0.000	0.000	0.000	0.000
71	A	71	ASP	-1	-0.822	-0.888	19.212	-0.150	-0.150	0.000	0.000	0.000	0.000
72	A	72	GLY	0	-0.008	-0.021	20.052	-0.022	-0.022	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.912	-0.948	21.720	-0.159	-0.159	0.000	0.000	0.000	0.000
74	A	74	VAL	0	0.028	0.015	23.205	-0.015	-0.015	0.000	0.000	0.000	0.000
75	A	75	ASN	0	-0.007	-0.017	25.915	0.002	0.002	0.000	0.000	0.000	0.000
76	A	76	GLY	0	-0.010	0.008	26.008	0.008	0.008	0.000	0.000	0.000	0.000
77	A	77	HIS	0	-0.042	-0.013	27.091	0.006	0.006	0.000	0.000	0.000	0.000
78	A	78	LYS	1	0.855	0.914	22.715	0.153	0.153	0.000	0.000	0.000	0.000
79	A	79	PHE	0	-0.033	-0.021	25.175	0.010	0.010	0.000	0.000	0.000	0.000
80	A	80	SER	0	0.044	0.021	23.679	-0.010	-0.010	0.000	0.000	0.000	0.000
81	A	81	VAL	0	-0.073	-0.043	24.670	0.011	0.011	0.000	0.000	0.000	0.000
82	A	82	SER	0	0.003	0.012	24.759	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.000	-0.022	26.177	0.005	0.005	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.910	-0.934	26.772	-0.048	-0.048	0.000	0.000	0.000	0.000
85	A	85	GLY	0	-0.007	-0.025	28.863	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.941	-0.957	29.589	-0.029	-0.029	0.000	0.000	0.000	0.000
87	A	87	GLY	0	-0.013	-0.016	28.731	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.830	-0.922	29.754	-0.022	-0.022	0.000	0.000	0.000	0.000
89	A	89	ALA	0	0.032	0.003	28.398	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	90	THR	0	-0.011	0.010	30.473	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	91	TYR	0	-0.072	-0.048	33.649	0.000	0.000	0.000	0.000	0.000	0.000
92	A	92	GLY	0	-0.061	-0.004	31.528	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	93	LYS	1	0.943	0.979	32.447	0.036	0.036	0.000	0.000	0.000	0.000
94	A	94	LEU	0	0.053	0.046	26.890	0.003	0.003	0.000	0.000	0.000	0.000
95	A	95	THR	0	-0.035	-0.036	30.996	0.000	0.000	0.000	0.000	0.000	0.000
96	A	96	LEU	0	0.020	0.019	26.794	0.001	0.001	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.828	0.925	31.029	0.051	0.051	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.004	-0.006	26.974	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	99	ILE	0	0.005	-0.015	29.904	0.004	0.004	0.000	0.000	0.000	0.000
100	A	100	CYS	0	-0.028	0.002	29.460	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	101	THR	0	-0.027	-0.019	27.477	0.006	0.006	0.000	0.000	0.000	0.000
102	A	102	THR	0	0.054	0.024	27.546	0.002	0.002	0.000	0.000	0.000	0.000
103	A	103	GLY	0	-0.023	-0.007	30.770	0.002	0.002	0.000	0.000	0.000	0.000
104	A	104	LYS	1	0.915	0.959	33.912	0.073	0.073	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.015	-0.009	28.541	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	106	PRO	0	-0.008	-0.004	29.290	0.005	0.005	0.000	0.000	0.000	0.000
107	A	107	VAL	0	0.048	0.028	28.137	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.001	0.002	31.388	0.004	0.004	0.000	0.000	0.000	0.000
109	A	109	TRP	0	0.029	0.001	29.059	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	110	PRO	0	0.042	0.015	30.687	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.066	-0.031	28.930	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	112	LEU	0	0.019	0.005	25.079	-0.011	-0.011	0.000	0.000	0.000	0.000
113	A	113	VAL	0	0.012	0.018	26.201	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	114	THR	0	-0.023	-0.037	24.963	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	115	THR	0	-0.013	0.018	20.659	-0.011	-0.011	0.000	0.000	0.000	0.000
116	A	116	LEU	0	0.030	0.019	21.944	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	117	CR2	1	0.158	0.253	21.324	0.145	0.145	0.000	0.000	0.000	0.000
118	A	118	LEU	-1	-0.078	-0.172	21.652	-0.139	-0.139	0.000	0.000	0.000	0.000
119	A	119	GLN	0	0.027	-0.013	21.946	0.005	0.005	0.000	0.000	0.000	0.000
120	A	120	CYS	0	-0.009	-0.001	21.395	0.004	0.004	0.000	0.000	0.000	0.000
121	A	121	PHE	0	0.026	0.016	23.357	0.011	0.011	0.000	0.000	0.000	0.000
122	A	122	ALA	0	-0.019	0.005	26.422	0.006	0.006	0.000	0.000	0.000	0.000
123	A	123	ARG	1	0.994	1.004	28.273	0.044	0.044	0.000	0.000	0.000	0.000
124	A	124	TYR	0	0.008	-0.021	25.127	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	125	PRO	0	-0.027	-0.017	30.503	0.007	0.007	0.000	0.000	0.000	0.000
126	A	126	ASP	-1	-0.829	-0.918	32.447	-0.021	-0.021	0.000	0.000	0.000	0.000
127	A	127	HIS	0	-0.084	-0.043	33.209	0.004	0.004	0.000	0.000	0.000	0.000
128	A	128	MET	0	-0.064	-0.030	29.714	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	129	LYS	1	0.960	0.977	28.568	0.020	0.020	0.000	0.000	0.000	0.000
130	A	130	GLN	0	0.003	0.000	26.250	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	131	HIS	0	0.001	0.005	24.663	-0.007	-0.007	0.000	0.000	0.000	0.000
132	A	132	ASP	-1	-0.795	-0.893	23.585	-0.079	-0.079	0.000	0.000	0.000	0.000
133	A	133	PHE	0	0.045	0.014	14.280	0.005	0.005	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.001	0.010	18.973	0.004	0.004	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.808	0.891	19.449	0.057	0.057	0.000	0.000	0.000	0.000
136	A	136	SER	0	-0.054	-0.024	19.073	0.013	0.013	0.000	0.000	0.000	0.000
137	A	137	ALA	0	0.013	0.023	14.891	0.017	0.017	0.000	0.000	0.000	0.000
138	A	138	MET	0	-0.058	0.028	15.795	0.014	0.014	0.000	0.000	0.000	0.000
139	A	139	PRO	0	-0.025	-0.039	18.154	0.016	0.016	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.879	-0.955	12.784	0.239	0.239	0.000	0.000	0.000	0.000
141	A	141	GLY	0	0.046	0.000	13.448	-0.028	-0.028	0.000	0.000	0.000	0.000
142	A	142	TYR	0	-0.048	-0.035	12.495	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	143	VAL	0	0.017	0.012	8.924	0.008	0.008	0.000	0.000	0.000	0.000
144	A	144	GLN	0	-0.025	-0.013	12.312	0.010	0.010	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.939	-0.969	11.292	-0.659	-0.659	0.000	0.000	0.000	0.000
146	A	146	ARG	1	0.780	0.834	15.118	0.225	0.225	0.000	0.000	0.000	0.000
147	A	147	THR	0	-0.032	-0.003	18.161	-0.020	-0.020	0.000	0.000	0.000	0.000
148	A	148	ILE	0	-0.028	-0.012	20.349	0.011	0.011	0.000	0.000	0.000	0.000
149	A	149	PHE	0	0.012	-0.006	22.786	0.000	0.000	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.005	0.003	26.491	0.010	0.010	0.000	0.000	0.000	0.000
151	A	151	LYS	1	0.892	0.947	29.866	0.102	0.102	0.000	0.000	0.000	0.000
152	A	152	ASP	-1	-0.915	-0.962	32.730	-0.093	-0.093	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.811	-0.920	31.595	-0.106	-0.106	0.000	0.000	0.000	0.000
154	A	154	GLY	0	0.054	0.050	28.389	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	155	ASN	0	-0.067	-0.042	22.699	-0.017	-0.017	0.000	0.000	0.000	0.000
156	A	156	TYR	0	0.045	-0.001	22.175	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	157	LYS	1	0.902	0.950	17.172	0.270	0.270	0.000	0.000	0.000	0.000
158	A	158	THR	0	-0.006	-0.005	17.421	0.015	0.015	0.000	0.000	0.000	0.000
159	A	159	ARG	1	0.929	0.967	7.493	0.636	0.636	0.000	0.000	0.000	0.000
160	A	160	ALA	0	0.007	0.006	14.201	0.020	0.020	0.000	0.000	0.000	0.000
161	A	161	GLU	-1	-0.842	-0.911	9.813	-0.438	-0.438	0.000	0.000	0.000	0.000
162	A	162	VAL	0	-0.004	0.000	13.961	0.031	0.031	0.000	0.000	0.000	0.000
163	A	163	LYS	1	0.913	0.957	11.997	0.171	0.171	0.000	0.000	0.000	0.000
164	A	164	PHE	0	0.023	0.016	16.845	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.833	-0.883	17.206	-0.081	-0.081	0.000	0.000	0.000	0.000
166	A	166	GLY	0	-0.010	-0.011	19.681	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	167	ASP	-1	-0.892	-0.959	22.523	0.014	0.014	0.000	0.000	0.000	0.000
168	A	168	THR	0	-0.066	-0.024	23.585	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	169	LEU	0	-0.027	0.003	20.126	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	170	VAL	0	0.013	-0.006	18.809	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	171	ASN	0	-0.023	-0.015	18.583	-0.029	-0.029	0.000	0.000	0.000	0.000
172	A	172	ARG	1	0.821	0.885	15.880	0.128	0.128	0.000	0.000	0.000	0.000
173	A	173	ILE	0	-0.029	-0.033	16.023	-0.033	-0.033	0.000	0.000	0.000	0.000
174	A	174	GLU	-1	-0.896	-0.925	12.976	-0.373	-0.373	0.000	0.000	0.000	0.000
175	A	175	LEU	0	-0.036	-0.033	17.034	-0.017	-0.017	0.000	0.000	0.000	0.000
176	A	176	LYS	1	0.952	0.977	18.708	0.232	0.232	0.000	0.000	0.000	0.000
177	A	177	GLY	0	-0.016	-0.023	20.365	-0.006	-0.006	0.000	0.000	0.000	0.000
178	A	178	ILE	0	-0.067	-0.040	22.278	0.002	0.002	0.000	0.000	0.000	0.000
179	A	179	ASP	-1	-0.892	-0.955	25.244	-0.159	-0.159	0.000	0.000	0.000	0.000
180	A	180	PHE	0	-0.035	-0.008	25.989	0.003	0.003	0.000	0.000	0.000	0.000
181	A	181	LYS	1	0.913	0.961	30.666	0.099	0.099	0.000	0.000	0.000	0.000
182	A	182	GLU	-1	-0.879	-0.952	34.225	-0.096	-0.096	0.000	0.000	0.000	0.000
183	A	183	ASP	-1	-0.894	-0.941	35.733	-0.078	-0.078	0.000	0.000	0.000	0.000
184	A	184	GLY	0	-0.030	-0.026	35.942	0.003	0.003	0.000	0.000	0.000	0.000
185	A	185	ASN	0	0.005	-0.026	35.813	0.005	0.005	0.000	0.000	0.000	0.000
186	A	186	ILE	0	-0.019	-0.003	30.020	0.002	0.002	0.000	0.000	0.000	0.000
187	A	187	LEU	0	0.009	-0.001	30.688	0.001	0.001	0.000	0.000	0.000	0.000
188	A	188	GLY	0	0.017	0.027	34.057	0.004	0.004	0.000	0.000	0.000	0.000
189	A	189	HIS	0	-0.136	-0.070	34.298	0.006	0.006	0.000	0.000	0.000	0.000
190	A	190	LYS	1	0.976	1.019	37.477	0.076	0.076	0.000	0.000	0.000	0.000
191	A	191	LEU	0	-0.080	-0.031	33.862	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	192	GLU	-1	-0.866	-0.938	38.008	-0.058	-0.058	0.000	0.000	0.000	0.000
193	A	193	TYR	0	-0.053	-0.048	35.521	-0.006	-0.006	0.000	0.000	0.000	0.000
194	A	194	ASN	0	-0.042	-0.032	37.833	0.001	0.001	0.000	0.000	0.000	0.000
195	A	195	TYR	0	0.027	-0.007	29.891	-0.006	-0.006	0.000	0.000	0.000	0.000
196	A	196	ASN	0	-0.079	-0.025	36.007	0.008	0.008	0.000	0.000	0.000	0.000
197	A	197	SER	0	0.006	-0.003	35.110	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	198	HIS	0	-0.024	-0.014	31.731	0.000	0.000	0.000	0.000	0.000	0.000
199	A	199	ASN	0	0.017	0.015	31.650	0.004	0.004	0.000	0.000	0.000	0.000
200	A	200	VAL	0	-0.021	-0.004	24.989	-0.006	-0.006	0.000	0.000	0.000	0.000
201	A	201	TYR	0	-0.006	-0.008	27.292	0.007	0.007	0.000	0.000	0.000	0.000
202	A	202	ILE	0	0.035	0.013	21.896	-0.015	-0.015	0.000	0.000	0.000	0.000
203	A	203	THR	0	-0.020	-0.012	21.336	0.010	0.010	0.000	0.000	0.000	0.000
204	A	204	ALA	0	0.062	0.031	19.772	-0.017	-0.017	0.000	0.000	0.000	0.000
205	A	205	ASP	-1	-0.794	-0.912	14.983	-0.389	-0.389	0.000	0.000	0.000	0.000
206	A	206	LYS	1	1.008	0.990	15.172	0.094	0.094	0.000	0.000	0.000	0.000
207	A	207	GLN	0	-0.079	-0.046	13.403	0.016	0.016	0.000	0.000	0.000	0.000
208	A	208	LYS	1	0.870	0.936	10.508	0.421	0.421	0.000	0.000	0.000	0.000
209	A	209	ASN	0	-0.012	0.009	11.085	-0.006	-0.006	0.000	0.000	0.000	0.000
210	A	210	GLY	0	0.117	0.048	13.195	0.023	0.023	0.000	0.000	0.000	0.000
211	A	211	ILE	0	-0.072	-0.006	14.731	0.031	0.031	0.000	0.000	0.000	0.000
212	A	212	LYS	1	0.930	0.964	16.520	0.282	0.282	0.000	0.000	0.000	0.000
213	A	213	ALA	0	0.008	0.004	19.178	0.027	0.027	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.024	-0.006	22.382	-0.018	-0.018	0.000	0.000	0.000	0.000
215	A	215	PHE	0	-0.010	-0.014	23.924	0.014	0.014	0.000	0.000	0.000	0.000
216	A	216	LYS	1	0.963	0.991	27.827	0.115	0.115	0.000	0.000	0.000	0.000
217	A	217	ILE	0	-0.023	0.007	28.772	0.008	0.008	0.000	0.000	0.000	0.000
218	A	218	ARG	1	0.909	0.954	31.392	0.083	0.083	0.000	0.000	0.000	0.000
219	A	219	HIS	0	0.037	0.021	30.048	0.003	0.003	0.000	0.000	0.000	0.000
220	A	220	ASN	0	0.033	0.014	35.570	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	221	ILE	0	-0.033	-0.011	38.576	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	222	GLU	-1	-0.896	-0.951	40.478	-0.062	-0.062	0.000	0.000	0.000	0.000
223	A	223	ASP	-1	-0.929	-0.958	43.200	-0.054	-0.054	0.000	0.000	0.000	0.000
224	A	224	GLY	0	-0.041	-0.013	44.655	0.002	0.002	0.000	0.000	0.000	0.000
225	A	225	GLY	0	-0.009	-0.004	42.735	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	226	VAL	0	-0.044	-0.034	37.085	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	227	GLN	0	-0.003	0.005	33.085	0.003	0.003	0.000	0.000	0.000	0.000
228	A	228	LEU	0	-0.055	-0.037	32.129	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	229	ALA	0	0.060	0.033	28.402	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	230	ASP	-1	-0.941	-0.968	27.592	-0.150	-0.150	0.000	0.000	0.000	0.000
231	A	231	HIS	0	0.029	0.034	23.988	-0.012	-0.012	0.000	0.000	0.000	0.000
232	A	232	TYR	0	-0.025	-0.010	20.896	0.004	0.004	0.000	0.000	0.000	0.000
233	A	233	GLN	0	-0.009	-0.033	18.931	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	234	GLN	0	-0.058	-0.027	13.621	-0.007	-0.007	0.000	0.000	0.000	0.000
235	A	235	ASN	0	-0.003	0.007	14.495	-0.012	-0.012	0.000	0.000	0.000	0.000
236	A	236	THR	0	0.013	0.005	8.342	0.020	0.020	0.000	0.000	0.000	0.000
237	A	237	PRO	0	0.008	0.009	10.685	-0.009	-0.009	0.000	0.000	0.000	0.000
238	A	238	ILE	0	-0.045	-0.015	8.523	-0.112	-0.112	0.000	0.000	0.000	0.000
239	A	239	GLY	0	0.029	0.026	8.395	0.122	0.122	0.000	0.000	0.000	0.000
240	A	240	ASP	-1	-0.964	-0.987	10.051	0.291	0.291	0.000	0.000	0.000	0.000
241	A	241	GLY	0	-0.023	0.007	11.013	-0.058	-0.058	0.000	0.000	0.000	0.000
242	A	242	PRO	0	-0.059	-0.018	14.517	-0.041	-0.041	0.000	0.000	0.000	0.000
243	A	243	VAL	0	0.048	0.001	14.763	-0.009	-0.009	0.000	0.000	0.000	0.000
244	A	244	LEU	0	-0.087	-0.049	17.466	0.004	0.004	0.000	0.000	0.000	0.000
245	A	245	LEU	0	-0.047	-0.036	16.165	-0.021	-0.021	0.000	0.000	0.000	0.000
246	A	246	PRO	0	-0.058	-0.008	20.151	0.010	0.010	0.000	0.000	0.000	0.000
247	A	247	ASP	-1	-0.882	-0.944	23.367	-0.074	-0.074	0.000	0.000	0.000	0.000
248	A	248	ASN	0	-0.051	-0.041	25.977	-0.014	-0.014	0.000	0.000	0.000	0.000
249	A	249	HIS	0	-0.022	0.007	24.236	0.010	0.010	0.000	0.000	0.000	0.000
250	A	250	TYR	0	-0.017	-0.007	27.697	-0.009	-0.009	0.000	0.000	0.000	0.000
251	A	251	LEU	0	0.009	0.015	25.017	0.008	0.008	0.000	0.000	0.000	0.000
252	A	252	SER	0	-0.014	-0.014	29.211	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	253	TYR	0	0.020	0.008	26.456	0.000	0.000	0.000	0.000	0.000	0.000
254	A	254	GLN	0	0.005	-0.009	32.570	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	255	SER	0	0.040	0.011	32.237	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	256	LYS	1	0.897	0.950	35.053	0.051	0.051	0.000	0.000	0.000	0.000
257	A	257	LEU	0	0.030	0.026	33.660	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	258	SER	0	-0.027	-0.012	36.900	0.004	0.004	0.000	0.000	0.000	0.000
259	A	259	LYS	1	0.898	0.958	36.706	0.062	0.062	0.000	0.000	0.000	0.000
260	A	260	ASP	-1	-0.774	-0.899	39.068	-0.039	-0.039	0.000	0.000	0.000	0.000
261	A	261	PRO	0	-0.046	-0.025	40.784	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	262	ASN	0	-0.030	-0.021	43.075	0.001	0.001	0.000	0.000	0.000	0.000
263	A	263	GLU	-1	-0.807	-0.873	37.077	-0.050	-0.050	0.000	0.000	0.000	0.000
264	A	264	LYS	1	0.933	0.953	40.429	0.039	0.039	0.000	0.000	0.000	0.000
265	A	265	ARG	1	0.865	0.937	33.548	0.054	0.054	0.000	0.000	0.000	0.000
266	A	266	ASP	-1	-0.753	-0.874	34.294	-0.074	-0.074	0.000	0.000	0.000	0.000
267	A	267	HIS	0	0.010	0.009	33.482	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	268	MET	0	-0.015	0.010	29.999	0.001	0.001	0.000	0.000	0.000	0.000
269	A	269	VAL	0	0.002	0.019	33.177	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	270	LEU	0	-0.025	-0.016	29.271	0.001	0.001	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.007	0.006	32.964	0.003	0.003	0.000	0.000	0.000	0.000
272	A	272	GLU	-1	-0.861	-0.947	28.660	-0.100	-0.100	0.000	0.000	0.000	0.000
273	A	273	PHE	0	-0.031	-0.022	32.833	0.005	0.005	0.000	0.000	0.000	0.000
274	A	274	VAL	0	0.012	0.001	27.952	-0.004	-0.004	0.000	0.000	0.000	0.000
275	A	275	THR	0	-0.026	-0.013	31.399	0.007	0.007	0.000	0.000	0.000	0.000
276	A	276	ALA	0	-0.013	0.018	28.960	-0.005	-0.005	0.000	0.000	0.000	0.000
277	A	277	ALA	0	0.013	-0.012	30.640	0.007	0.007	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.017	-0.005	31.391	-0.006	-0.006	0.000	0.000	0.000	0.000
279	A	279	ILE	0	0.028	0.025	29.193	0.000	0.000	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.019	0.000	33.675	0.004	0.004	0.000	0.000	0.000	0.000

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