FMO DATABASE

FMODB ID: JLJL9

Calculation Name: 1LL0-J-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1LL0

Chain ID: J

ChEMBL ID:

UniProt ID: P13280

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	251
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3358550.446721
FMO2-HF: Nuclear repulsion	3260338.305598
FMO2-HF: Total energy	-98212.141122
FMO2-MP2: Total energy	-98501.754043

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(J:1:THR)

Summations of interaction energy for fragment #1(J: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.
-0.598	2.059	3.992	-3.209	-3.44	0

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.000 / q_NPA : -0.007

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	J	3	GLN	0	-0.026	-0.008	3.833	-1.123	0.888	-0.007	-1.083	-0.920	0.004
4	J	4	ALA	0	0.050	0.032	6.410	0.256	0.256	0.000	0.000	0.000	0.000
5	J	5	PHE	0	0.009	-0.002	10.080	-0.050	-0.050	0.000	0.000	0.000	0.000
6	J	6	VAL	0	-0.014	-0.004	12.622	0.071	0.071	0.000	0.000	0.000	0.000
7	J	7	THR	0	-0.010	-0.013	15.371	-0.008	-0.008	0.000	0.000	0.000	0.000
8	J	8	LEU	0	0.005	0.004	19.175	0.028	0.028	0.000	0.000	0.000	0.000
9	J	9	THR	0	-0.041	-0.031	22.008	-0.009	-0.009	0.000	0.000	0.000	0.000
10	J	10	THR	0	0.043	0.017	25.380	0.009	0.009	0.000	0.000	0.000	0.000
11	J	11	ASN	0	0.039	0.009	28.109	0.002	0.002	0.000	0.000	0.000	0.000
12	J	12	ASP	-1	-0.736	-0.843	29.851	-0.014	-0.014	0.000	0.000	0.000	0.000
13	J	13	ALA	0	-0.060	-0.027	31.605	-0.006	-0.006	0.000	0.000	0.000	0.000
14	J	14	TYR	0	0.051	0.000	27.842	-0.008	-0.008	0.000	0.000	0.000	0.000
15	J	15	ALA	0	-0.001	0.020	26.812	-0.010	-0.010	0.000	0.000	0.000	0.000
16	J	16	LYS	1	0.962	0.982	27.306	0.037	0.037	0.000	0.000	0.000	0.000
17	J	17	GLY	0	0.009	0.004	27.734	-0.008	-0.008	0.000	0.000	0.000	0.000
18	J	18	ALA	0	0.050	0.029	23.049	-0.014	-0.014	0.000	0.000	0.000	0.000
19	J	19	LEU	0	0.018	0.012	23.384	-0.016	-0.016	0.000	0.000	0.000	0.000
20	J	20	VAL	0	0.008	0.014	25.152	-0.012	-0.012	0.000	0.000	0.000	0.000
21	J	21	LEU	0	-0.004	0.013	19.920	-0.015	-0.015	0.000	0.000	0.000	0.000
22	J	22	GLY	0	0.065	0.032	20.192	-0.028	-0.028	0.000	0.000	0.000	0.000
23	J	23	SER	0	-0.022	-0.036	20.991	-0.019	-0.019	0.000	0.000	0.000	0.000
24	J	24	SER	0	-0.051	-0.037	22.991	-0.017	-0.017	0.000	0.000	0.000	0.000
25	J	25	LEU	0	0.015	0.008	16.921	-0.016	-0.016	0.000	0.000	0.000	0.000
26	J	26	LYS	1	0.921	0.973	17.439	0.152	0.152	0.000	0.000	0.000	0.000
27	J	27	GLN	0	-0.034	-0.008	20.147	-0.003	-0.003	0.000	0.000	0.000	0.000
28	J	28	HIS	0	-0.078	-0.047	20.765	-0.006	-0.006	0.000	0.000	0.000	0.000
29	J	29	ARG	1	0.896	0.948	19.160	0.209	0.209	0.000	0.000	0.000	0.000
30	J	30	THR	0	-0.046	-0.035	14.232	-0.056	-0.056	0.000	0.000	0.000	0.000
31	J	31	SER	0	-0.083	-0.065	11.405	-0.026	-0.026	0.000	0.000	0.000	0.000
32	J	32	ARG	1	0.783	0.896	7.638	1.579	1.579	0.000	0.000	0.000	0.000
33	J	33	ARG	1	0.866	0.939	8.254	0.373	0.373	0.000	0.000	0.000	0.000
34	J	34	LEU	0	-0.048	-0.014	11.565	-0.044	-0.044	0.000	0.000	0.000	0.000
35	J	35	ALA	0	0.033	0.011	13.311	0.066	0.066	0.000	0.000	0.000	0.000
36	J	36	VAL	0	-0.047	-0.028	15.353	-0.039	-0.039	0.000	0.000	0.000	0.000
37	J	37	LEU	0	0.009	0.017	17.179	0.032	0.032	0.000	0.000	0.000	0.000
38	J	38	THR	0	0.001	-0.019	20.092	-0.018	-0.018	0.000	0.000	0.000	0.000
39	J	39	THR	0	0.076	0.030	23.520	0.010	0.010	0.000	0.000	0.000	0.000
40	J	40	PRO	0	0.027	0.008	26.511	-0.005	-0.005	0.000	0.000	0.000	0.000
41	J	41	GLN	0	-0.083	-0.021	29.473	-0.002	-0.002	0.000	0.000	0.000	0.000
42	J	42	VAL	0	-0.063	-0.028	26.619	-0.009	-0.009	0.000	0.000	0.000	0.000
43	J	43	SER	0	-0.017	-0.039	29.630	0.007	0.007	0.000	0.000	0.000	0.000
44	J	44	ASP	-1	-0.841	-0.932	29.512	0.030	0.030	0.000	0.000	0.000	0.000
45	J	45	THR	0	-0.093	-0.059	29.306	0.002	0.002	0.000	0.000	0.000	0.000
46	J	46	MET	0	0.007	0.023	28.305	-0.006	-0.006	0.000	0.000	0.000	0.000
47	J	47	ARG	1	0.811	0.878	21.480	-0.076	-0.076	0.000	0.000	0.000	0.000
48	J	48	LYS	1	0.971	0.980	24.877	-0.023	-0.023	0.000	0.000	0.000	0.000
49	J	49	ALA	0	-0.009	0.002	25.900	-0.004	-0.004	0.000	0.000	0.000	0.000
50	J	50	LEU	0	0.002	-0.009	22.658	-0.012	-0.012	0.000	0.000	0.000	0.000
51	J	51	GLU	-1	-0.832	-0.901	21.227	0.050	0.050	0.000	0.000	0.000	0.000
52	J	52	ILE	0	-0.062	-0.010	21.636	0.003	0.003	0.000	0.000	0.000	0.000
53	J	53	VAL	0	-0.057	-0.022	21.493	-0.017	-0.017	0.000	0.000	0.000	0.000
54	J	54	PHE	0	-0.050	-0.051	17.671	-0.037	-0.037	0.000	0.000	0.000	0.000
55	J	55	ASP	-1	-0.831	-0.906	13.743	-0.147	-0.147	0.000	0.000	0.000	0.000
56	J	56	GLU	-1	-0.815	-0.862	12.069	0.419	0.419	0.000	0.000	0.000	0.000
57	J	57	VAL	0	-0.005	-0.007	15.960	-0.038	-0.038	0.000	0.000	0.000	0.000
58	J	58	ILE	0	0.036	0.036	14.516	0.012	0.012	0.000	0.000	0.000	0.000
59	J	59	THR	0	-0.048	-0.023	18.565	-0.028	-0.028	0.000	0.000	0.000	0.000
60	J	60	VAL	0	0.002	0.001	20.484	0.019	0.019	0.000	0.000	0.000	0.000
61	J	61	ASP	-1	-0.796	-0.934	23.086	0.033	0.033	0.000	0.000	0.000	0.000
62	J	62	ILE	0	-0.016	0.013	25.277	0.006	0.006	0.000	0.000	0.000	0.000
63	J	63	LEU	0	-0.031	-0.015	27.506	-0.003	-0.003	0.000	0.000	0.000	0.000
64	J	64	ASP	-1	-0.888	-0.934	27.799	0.085	0.085	0.000	0.000	0.000	0.000
65	J	65	SER	0	-0.048	-0.052	28.861	0.002	0.002	0.000	0.000	0.000	0.000
66	J	66	GLY	0	-0.048	-0.015	27.413	0.002	0.002	0.000	0.000	0.000	0.000
67	J	67	ASP	-1	-0.824	-0.890	23.485	0.104	0.104	0.000	0.000	0.000	0.000
68	J	68	SER	0	0.002	-0.015	21.695	-0.001	-0.001	0.000	0.000	0.000	0.000
69	J	69	ALA	0	-0.023	-0.013	24.028	-0.008	-0.008	0.000	0.000	0.000	0.000
70	J	70	HIS	0	0.001	0.019	25.640	-0.012	-0.012	0.000	0.000	0.000	0.000
71	J	71	LEU	0	0.018	-0.010	28.902	-0.007	-0.007	0.000	0.000	0.000	0.000
72	J	72	THR	0	0.008	-0.002	26.670	-0.003	-0.003	0.000	0.000	0.000	0.000
73	J	73	LEU	0	-0.007	0.003	29.651	-0.007	-0.007	0.000	0.000	0.000	0.000
74	J	74	MET	0	-0.062	-0.029	31.266	-0.005	-0.005	0.000	0.000	0.000	0.000
75	J	75	LYS	1	0.774	0.891	32.593	-0.026	-0.026	0.000	0.000	0.000	0.000
76	J	76	ARG	1	0.813	0.904	31.688	-0.007	-0.007	0.000	0.000	0.000	0.000
77	J	77	PRO	0	0.037	0.018	32.585	-0.001	-0.001	0.000	0.000	0.000	0.000
78	J	78	GLU	-1	-0.868	-0.939	33.541	-0.001	-0.001	0.000	0.000	0.000	0.000
79	J	79	LEU	0	-0.048	-0.006	28.989	-0.005	-0.005	0.000	0.000	0.000	0.000
80	J	80	GLY	0	0.062	0.035	28.750	0.001	0.001	0.000	0.000	0.000	0.000
81	J	81	VAL	0	-0.018	-0.018	26.967	0.004	0.004	0.000	0.000	0.000	0.000
82	J	82	THR	0	-0.012	-0.003	25.775	-0.003	-0.003	0.000	0.000	0.000	0.000
83	J	83	LEU	0	0.000	-0.008	24.292	-0.003	-0.003	0.000	0.000	0.000	0.000
84	J	84	THR	0	-0.019	-0.019	23.167	0.009	0.009	0.000	0.000	0.000	0.000
85	J	85	LYS	1	0.755	0.880	21.070	0.103	0.103	0.000	0.000	0.000	0.000
86	J	86	LEU	0	0.040	0.019	19.577	-0.010	-0.010	0.000	0.000	0.000	0.000
87	J	87	HIS	0	-0.039	-0.033	18.086	-0.008	-0.008	0.000	0.000	0.000	0.000
88	J	88	CYS	0	-0.020	0.007	15.478	0.033	0.033	0.000	0.000	0.000	0.000
89	J	89	TRP	0	-0.033	-0.037	13.507	0.001	0.001	0.000	0.000	0.000	0.000
90	J	90	SER	0	0.015	-0.003	13.252	0.025	0.025	0.000	0.000	0.000	0.000
91	J	91	LEU	0	-0.050	0.006	11.600	0.066	0.066	0.000	0.000	0.000	0.000
92	J	92	THR	0	-0.001	-0.020	8.807	-0.044	-0.044	0.000	0.000	0.000	0.000
93	J	93	GLN	0	-0.054	-0.033	7.132	0.315	0.315	0.000	0.000	0.000	0.000
94	J	94	TYR	0	-0.091	-0.075	5.076	0.850	0.960	-0.001	-0.010	-0.098	0.000
95	J	95	SER	0	-0.048	-0.044	1.899	-2.494	-2.297	4.000	-1.983	-2.215	-0.003
96	J	96	LYS	1	0.789	0.877	3.927	1.163	1.502	0.000	-0.133	-0.207	-0.001
97	J	97	CYS	0	-0.018	-0.001	6.819	-0.156	-0.156	0.000	0.000	0.000	0.000
98	J	98	VAL	0	0.006	0.011	9.946	0.014	0.014	0.000	0.000	0.000	0.000
99	J	99	PHE	0	0.028	0.012	13.417	0.038	0.038	0.000	0.000	0.000	0.000
100	J	100	MET	0	-0.025	-0.012	16.346	-0.031	-0.031	0.000	0.000	0.000	0.000
101	J	101	ASP	-1	-0.744	-0.848	19.562	-0.083	-0.083	0.000	0.000	0.000	0.000
102	J	102	ALA	0	-0.002	0.011	22.939	-0.011	-0.011	0.000	0.000	0.000	0.000
103	J	103	ASP	-1	-0.867	-0.937	24.789	-0.088	-0.088	0.000	0.000	0.000	0.000
104	J	104	THR	0	-0.048	-0.030	22.976	-0.007	-0.007	0.000	0.000	0.000	0.000
105	J	105	LEU	0	-0.033	-0.023	25.100	0.007	0.007	0.000	0.000	0.000	0.000
106	J	106	VAL	0	0.016	0.023	20.249	-0.003	-0.003	0.000	0.000	0.000	0.000
107	J	107	LEU	0	-0.049	-0.033	23.474	0.016	0.016	0.000	0.000	0.000	0.000
108	J	108	ALA	0	-0.002	-0.004	23.446	0.010	0.010	0.000	0.000	0.000	0.000
109	J	109	ASN	0	-0.014	-0.009	16.838	-0.046	-0.046	0.000	0.000	0.000	0.000
110	J	110	ILE	0	0.034	0.018	17.028	0.023	0.023	0.000	0.000	0.000	0.000
111	J	111	ASP	-1	-0.696	-0.798	12.891	-0.829	-0.829	0.000	0.000	0.000	0.000
112	J	112	ASP	-1	-0.787	-0.878	12.134	-0.612	-0.612	0.000	0.000	0.000	0.000
113	J	113	LEU	0	0.034	0.017	13.622	-0.014	-0.014	0.000	0.000	0.000	0.000
114	J	114	PHE	0	-0.002	0.000	8.208	-0.006	-0.006	0.000	0.000	0.000	0.000
115	J	115	GLU	-1	-0.888	-0.931	9.040	-0.721	-0.721	0.000	0.000	0.000	0.000
116	J	116	ARG	1	0.757	0.883	11.261	0.447	0.447	0.000	0.000	0.000	0.000
117	J	117	GLU	-1	-0.801	-0.880	11.186	-0.387	-0.387	0.000	0.000	0.000	0.000
118	J	118	GLU	-1	-0.749	-0.875	12.389	-0.197	-0.197	0.000	0.000	0.000	0.000
119	J	119	LEU	0	-0.039	-0.003	13.668	0.025	0.025	0.000	0.000	0.000	0.000
120	J	120	SER	0	-0.013	-0.001	15.425	0.019	0.019	0.000	0.000	0.000	0.000
121	J	121	ALA	0	0.047	0.019	17.498	-0.028	-0.028	0.000	0.000	0.000	0.000
122	J	122	ALA	0	0.024	0.027	20.384	0.002	0.002	0.000	0.000	0.000	0.000
123	J	123	PRO	0	0.022	0.013	23.697	0.010	0.010	0.000	0.000	0.000	0.000
124	J	124	ASP	-1	-0.797	-0.887	27.280	-0.095	-0.095	0.000	0.000	0.000	0.000
125	J	125	PRO	0	-0.087	-0.062	29.482	0.005	0.005	0.000	0.000	0.000	0.000
126	J	126	GLY	0	-0.046	-0.007	32.914	0.005	0.005	0.000	0.000	0.000	0.000
127	J	127	TRP	0	-0.068	-0.049	32.719	0.009	0.009	0.000	0.000	0.000	0.000
128	J	128	PRO	0	0.005	0.008	30.734	-0.003	-0.003	0.000	0.000	0.000	0.000
129	J	129	ASP	-1	-0.863	-0.919	29.618	-0.082	-0.082	0.000	0.000	0.000	0.000
130	J	130	CYS	0	-0.065	-0.030	27.925	0.003	0.003	0.000	0.000	0.000	0.000
131	J	131	PHE	0	0.010	0.002	22.084	-0.007	-0.007	0.000	0.000	0.000	0.000
132	J	132	ASN	0	0.006	-0.015	25.530	0.002	0.002	0.000	0.000	0.000	0.000
133	J	133	SER	0	-0.050	-0.055	22.347	-0.017	-0.017	0.000	0.000	0.000	0.000
134	J	134	GLY	0	-0.004	0.005	22.201	0.001	0.001	0.000	0.000	0.000	0.000
135	J	135	VAL	0	-0.027	-0.023	18.780	-0.010	-0.010	0.000	0.000	0.000	0.000
136	J	136	PHE	0	-0.020	-0.003	16.347	0.007	0.007	0.000	0.000	0.000	0.000
137	J	137	VAL	0	-0.025	-0.009	11.801	-0.018	-0.018	0.000	0.000	0.000	0.000
138	J	138	TYR	0	-0.013	-0.034	12.200	0.038	0.038	0.000	0.000	0.000	0.000
139	J	139	GLN	0	0.000	-0.015	8.365	-0.214	-0.214	0.000	0.000	0.000	0.000
140	J	140	PRO	0	-0.017	0.013	8.038	0.058	0.058	0.000	0.000	0.000	0.000
141	J	141	SER	0	-0.018	-0.028	9.973	0.027	0.027	0.000	0.000	0.000	0.000
142	J	142	VAL	0	0.063	0.030	12.610	-0.031	-0.031	0.000	0.000	0.000	0.000
143	J	143	GLU	-1	-0.847	-0.900	14.017	0.182	0.182	0.000	0.000	0.000	0.000
144	J	144	THR	0	-0.002	-0.009	14.999	-0.004	-0.004	0.000	0.000	0.000	0.000
145	J	145	TYR	0	0.031	0.022	16.689	-0.010	-0.010	0.000	0.000	0.000	0.000
146	J	146	ASN	0	-0.032	-0.033	18.420	-0.017	-0.017	0.000	0.000	0.000	0.000
147	J	147	GLN	0	-0.025	-0.006	20.077	-0.015	-0.015	0.000	0.000	0.000	0.000
148	J	148	LEU	0	0.000	0.007	18.650	-0.008	-0.008	0.000	0.000	0.000	0.000
149	J	149	LEU	0	-0.003	0.002	21.844	-0.007	-0.007	0.000	0.000	0.000	0.000
150	J	150	HIS	0	-0.053	-0.017	24.572	0.002	0.002	0.000	0.000	0.000	0.000
151	J	151	VAL	0	-0.004	-0.004	25.641	-0.004	-0.004	0.000	0.000	0.000	0.000
152	J	152	ALA	0	0.010	0.003	26.347	-0.004	-0.004	0.000	0.000	0.000	0.000
153	J	153	SER	0	0.036	0.005	28.139	-0.003	-0.003	0.000	0.000	0.000	0.000
154	J	154	GLU	-1	-0.873	-0.924	30.434	0.023	0.023	0.000	0.000	0.000	0.000
155	J	155	GLN	0	-0.068	-0.038	30.484	0.000	0.000	0.000	0.000	0.000	0.000
156	J	156	GLY	0	-0.004	0.015	30.471	-0.003	-0.003	0.000	0.000	0.000	0.000
157	J	157	SER	0	0.000	-0.002	29.318	-0.004	-0.004	0.000	0.000	0.000	0.000
158	J	158	PHE	0	-0.002	0.001	30.023	0.003	0.003	0.000	0.000	0.000	0.000
159	J	159	ASP	-1	-0.833	-0.924	30.506	-0.053	-0.053	0.000	0.000	0.000	0.000
160	J	160	GLY	0	-0.036	-0.011	32.642	0.000	0.000	0.000	0.000	0.000	0.000
161	J	161	GLY	0	0.015	0.007	29.457	0.004	0.004	0.000	0.000	0.000	0.000
162	J	162	ASP	-1	-0.756	-0.887	23.646	-0.078	-0.078	0.000	0.000	0.000	0.000
163	J	163	GLN	0	0.016	0.021	25.231	-0.009	-0.009	0.000	0.000	0.000	0.000
164	J	164	GLY	0	0.080	0.041	26.467	-0.005	-0.005	0.000	0.000	0.000	0.000
165	J	165	LEU	0	-0.023	0.009	24.677	0.002	0.002	0.000	0.000	0.000	0.000
166	J	166	LEU	0	-0.015	-0.012	20.234	0.001	0.001	0.000	0.000	0.000	0.000
167	J	167	ASN	0	-0.044	-0.037	23.499	-0.010	-0.010	0.000	0.000	0.000	0.000
168	J	168	THR	0	-0.026	-0.027	25.903	0.003	0.003	0.000	0.000	0.000	0.000
169	J	169	PHE	0	-0.033	-0.012	19.571	0.006	0.006	0.000	0.000	0.000	0.000
170	J	170	PHE	0	-0.022	-0.016	17.420	-0.001	-0.001	0.000	0.000	0.000	0.000
171	J	171	ASN	0	-0.011	-0.012	22.604	-0.014	-0.014	0.000	0.000	0.000	0.000
172	J	172	SER	0	0.015	0.003	23.564	-0.002	-0.002	0.000	0.000	0.000	0.000
173	J	173	TRP	0	-0.031	-0.004	21.074	0.006	0.006	0.000	0.000	0.000	0.000
174	J	174	ALA	0	0.027	0.025	23.956	-0.007	-0.007	0.000	0.000	0.000	0.000
175	J	175	THR	0	-0.036	-0.016	27.240	0.001	0.001	0.000	0.000	0.000	0.000
176	J	176	THR	0	-0.072	-0.056	23.369	0.009	0.009	0.000	0.000	0.000	0.000
177	J	177	ASP	-1	-0.803	-0.881	19.093	-0.213	-0.213	0.000	0.000	0.000	0.000
178	J	178	ILE	0	0.055	0.026	21.630	-0.016	-0.016	0.000	0.000	0.000	0.000
179	J	179	ARG	1	0.743	0.836	15.642	0.235	0.235	0.000	0.000	0.000	0.000
180	J	180	LYS	1	0.851	0.929	15.998	0.191	0.191	0.000	0.000	0.000	0.000
181	J	181	HIS	0	-0.015	0.009	19.213	0.000	0.000	0.000	0.000	0.000	0.000
182	J	182	LEU	0	-0.032	-0.011	17.112	-0.015	-0.015	0.000	0.000	0.000	0.000
183	J	183	PRO	0	-0.003	-0.013	21.152	0.027	0.027	0.000	0.000	0.000	0.000
184	J	184	PHE	0	0.060	0.017	23.931	-0.008	-0.008	0.000	0.000	0.000	0.000
185	J	185	ILE	0	-0.032	-0.011	24.309	0.004	0.004	0.000	0.000	0.000	0.000
186	J	186	TYR	0	-0.009	-0.040	18.414	0.012	0.012	0.000	0.000	0.000	0.000
187	J	187	ASN	0	-0.027	-0.029	22.259	-0.015	-0.015	0.000	0.000	0.000	0.000
188	J	188	LEU	0	0.002	0.022	24.831	0.019	0.019	0.000	0.000	0.000	0.000
189	J	189	SER	0	0.061	0.044	28.366	0.009	0.009	0.000	0.000	0.000	0.000
190	J	190	SER	0	0.036	-0.007	30.695	0.002	0.002	0.000	0.000	0.000	0.000
191	J	191	ILE	0	0.009	-0.002	33.501	0.007	0.007	0.000	0.000	0.000	0.000
192	J	192	SER	0	0.028	0.012	33.275	0.005	0.005	0.000	0.000	0.000	0.000
193	J	193	ILE	0	-0.065	-0.025	33.354	0.002	0.002	0.000	0.000	0.000	0.000
194	J	194	TYR	0	-0.057	-0.035	36.038	0.003	0.003	0.000	0.000	0.000	0.000
195	J	195	SER	0	0.022	0.015	38.209	0.004	0.004	0.000	0.000	0.000	0.000
196	J	196	TYR	0	0.048	0.020	36.543	0.004	0.004	0.000	0.000	0.000	0.000
197	J	197	LEU	0	-0.002	0.002	38.337	-0.004	-0.004	0.000	0.000	0.000	0.000
198	J	198	PRO	0	-0.019	-0.025	39.672	-0.003	-0.003	0.000	0.000	0.000	0.000
199	J	199	ALA	0	0.062	0.043	35.644	-0.002	-0.002	0.000	0.000	0.000	0.000
200	J	200	PHE	0	-0.014	0.011	33.246	-0.007	-0.007	0.000	0.000	0.000	0.000
201	J	201	LYS	1	0.922	0.945	35.829	0.067	0.067	0.000	0.000	0.000	0.000
202	J	202	ALA	0	-0.026	0.013	36.858	0.000	0.000	0.000	0.000	0.000	0.000
203	J	203	PHE	0	0.016	-0.004	31.709	-0.002	-0.002	0.000	0.000	0.000	0.000
204	J	204	GLY	0	0.011	-0.002	31.288	-0.010	-0.010	0.000	0.000	0.000	0.000
205	J	205	ALA	0	-0.035	-0.019	31.576	-0.005	-0.005	0.000	0.000	0.000	0.000
206	J	206	ASN	0	-0.047	-0.026	28.041	0.003	0.003	0.000	0.000	0.000	0.000
207	J	207	ALA	0	-0.021	-0.008	26.841	-0.016	-0.016	0.000	0.000	0.000	0.000
208	J	208	LYS	1	0.848	0.930	19.074	0.366	0.366	0.000	0.000	0.000	0.000
209	J	209	VAL	0	-0.012	-0.005	21.001	-0.011	-0.011	0.000	0.000	0.000	0.000
210	J	210	VAL	0	-0.039	-0.004	24.372	0.011	0.011	0.000	0.000	0.000	0.000
211	J	211	HIS	0	0.048	0.020	26.040	-0.006	-0.006	0.000	0.000	0.000	0.000
212	J	212	PHE	0	-0.039	-0.022	27.902	0.009	0.009	0.000	0.000	0.000	0.000
213	J	213	LEU	0	0.053	0.038	30.101	0.009	0.009	0.000	0.000	0.000	0.000
214	J	214	GLY	0	0.015	0.002	31.610	0.002	0.002	0.000	0.000	0.000	0.000
215	J	215	GLN	0	-0.002	-0.011	34.972	-0.001	-0.001	0.000	0.000	0.000	0.000
216	J	216	THR	0	-0.044	-0.015	37.410	0.004	0.004	0.000	0.000	0.000	0.000
217	J	217	LYS	1	0.885	0.945	31.096	0.067	0.067	0.000	0.000	0.000	0.000
218	J	218	PRO	0	0.038	0.012	30.915	0.005	0.005	0.000	0.000	0.000	0.000
219	J	219	TRP	0	0.003	0.016	29.059	0.002	0.002	0.000	0.000	0.000	0.000
220	J	220	ASN	0	-0.037	-0.019	34.960	0.005	0.005	0.000	0.000	0.000	0.000
221	J	221	TYR	0	-0.022	0.002	36.203	0.003	0.003	0.000	0.000	0.000	0.000
222	J	222	THR	0	-0.018	-0.014	39.577	0.000	0.000	0.000	0.000	0.000	0.000
223	J	223	TYR	0	0.034	0.015	38.413	-0.003	-0.003	0.000	0.000	0.000	0.000
224	J	224	ASP	-1	-0.791	-0.854	41.325	-0.045	-0.045	0.000	0.000	0.000	0.000
225	J	225	THR	0	0.033	-0.002	41.079	-0.004	-0.004	0.000	0.000	0.000	0.000
226	J	226	LYS	1	0.878	0.947	42.312	0.044	0.044	0.000	0.000	0.000	0.000
227	J	227	THR	0	-0.070	-0.077	45.363	-0.002	-0.002	0.000	0.000	0.000	0.000
228	J	228	LYS	1	0.819	0.913	37.023	0.077	0.077	0.000	0.000	0.000	0.000
229	J	229	SER	0	-0.030	-0.006	40.397	-0.004	-0.004	0.000	0.000	0.000	0.000
230	J	230	VAL	0	0.023	0.007	38.216	0.003	0.003	0.000	0.000	0.000	0.000
231	J	231	ARG	1	0.914	0.964	41.369	0.041	0.041	0.000	0.000	0.000	0.000
232	J	232	SER	0	0.008	0.005	43.187	-0.002	-0.002	0.000	0.000	0.000	0.000
233	J	241	HIS	0	0.073	0.024	35.297	-0.003	-0.003	0.000	0.000	0.000	0.000
234	J	242	PRO	0	0.062	0.021	36.048	-0.003	-0.003	0.000	0.000	0.000	0.000
235	J	243	GLN	0	-0.030	-0.012	34.717	0.004	0.004	0.000	0.000	0.000	0.000
236	J	244	PHE	0	0.019	0.010	31.640	-0.004	-0.004	0.000	0.000	0.000	0.000
237	J	245	LEU	0	0.004	0.012	32.779	-0.003	-0.003	0.000	0.000	0.000	0.000
238	J	246	ASN	0	0.061	0.012	34.962	0.004	0.004	0.000	0.000	0.000	0.000
239	J	247	VAL	0	0.011	0.019	29.945	0.001	0.001	0.000	0.000	0.000	0.000
240	J	248	TRP	0	0.036	0.011	28.748	0.000	0.000	0.000	0.000	0.000	0.000
241	J	249	TRP	0	0.015	-0.013	31.568	0.003	0.003	0.000	0.000	0.000	0.000
242	J	250	ASP	-1	-0.869	-0.881	33.374	-0.089	-0.089	0.000	0.000	0.000	0.000
243	J	251	ILE	0	0.054	0.023	27.263	0.003	0.003	0.000	0.000	0.000	0.000
244	J	252	PHE	0	0.016	0.005	30.486	0.004	0.004	0.000	0.000	0.000	0.000
245	J	253	THR	0	-0.046	-0.048	31.988	0.007	0.007	0.000	0.000	0.000	0.000
246	J	254	THR	0	-0.065	-0.055	31.943	0.007	0.007	0.000	0.000	0.000	0.000
247	J	255	SER	0	-0.049	-0.025	27.873	-0.003	-0.003	0.000	0.000	0.000	0.000
248	J	256	VAL	0	-0.029	0.000	28.008	0.001	0.001	0.000	0.000	0.000	0.000
249	J	257	VAL	0	-0.042	-0.017	30.403	0.008	0.008	0.000	0.000	0.000	0.000
250	J	258	PRO	0	-0.042	-0.021	32.238	0.006	0.006	0.000	0.000	0.000	0.000
251	J	259	LEU	0	-0.050	-0.002	26.559	0.006	0.006	0.000	0.000	0.000	0.000

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