FMO DATABASE

FMODB ID: N959Q

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3358771.331976
FMO2-HF: Nuclear repulsion	3260560.379958
FMO2-HF: Total energy	-98210.952018
FMO2-MP2: Total energy	-98500.858822

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.
-0.566	3.436	0.185	-1.822	-2.365	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 : -0.025 / q_NPA : -0.019

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	-0.006	0.001	3.822	0.236	2.194	-0.015	-0.958	-0.985	0.004
4	J	4	ALA	0	0.044	0.019	6.624	0.042	0.042	0.000	0.000	0.000	0.000
5	J	5	PHE	0	0.019	-0.004	10.352	-0.038	-0.038	0.000	0.000	0.000	0.000
6	J	6	VAL	0	-0.008	0.006	12.886	0.063	0.063	0.000	0.000	0.000	0.000
7	J	7	THR	0	-0.010	-0.011	15.513	-0.026	-0.026	0.000	0.000	0.000	0.000
8	J	8	LEU	0	0.000	0.006	19.276	0.031	0.031	0.000	0.000	0.000	0.000
9	J	9	THR	0	0.010	0.000	21.870	-0.019	-0.019	0.000	0.000	0.000	0.000
10	J	10	THR	0	-0.002	-0.007	24.879	0.008	0.008	0.000	0.000	0.000	0.000
11	J	11	ASN	0	0.057	0.006	27.532	-0.002	-0.002	0.000	0.000	0.000	0.000
12	J	12	ASP	-1	-0.730	-0.852	29.169	0.012	0.012	0.000	0.000	0.000	0.000
13	J	13	ALA	0	-0.058	-0.017	31.116	-0.006	-0.006	0.000	0.000	0.000	0.000
14	J	14	TYR	0	0.047	0.004	27.491	-0.008	-0.008	0.000	0.000	0.000	0.000
15	J	15	ALA	0	0.042	0.034	26.579	-0.007	-0.007	0.000	0.000	0.000	0.000
16	J	16	LYS	1	0.941	0.974	26.834	0.015	0.015	0.000	0.000	0.000	0.000
17	J	17	GLY	0	0.012	0.006	27.781	-0.008	-0.008	0.000	0.000	0.000	0.000
18	J	18	ALA	0	0.037	0.023	22.940	-0.013	-0.013	0.000	0.000	0.000	0.000
19	J	19	LEU	0	0.016	0.008	23.179	-0.013	-0.013	0.000	0.000	0.000	0.000
20	J	20	VAL	0	-0.017	0.000	24.784	-0.013	-0.013	0.000	0.000	0.000	0.000
21	J	21	LEU	0	0.012	0.024	20.139	-0.016	-0.016	0.000	0.000	0.000	0.000
22	J	22	GLY	0	0.086	0.054	19.985	-0.024	-0.024	0.000	0.000	0.000	0.000
23	J	23	SER	0	-0.027	-0.034	20.754	-0.026	-0.026	0.000	0.000	0.000	0.000
24	J	24	SER	0	-0.050	-0.039	23.108	-0.017	-0.017	0.000	0.000	0.000	0.000
25	J	25	LEU	0	0.019	0.002	16.928	-0.019	-0.019	0.000	0.000	0.000	0.000
26	J	26	LYS	1	0.885	0.953	17.295	0.104	0.104	0.000	0.000	0.000	0.000
27	J	27	GLN	0	-0.014	-0.002	19.881	-0.013	-0.013	0.000	0.000	0.000	0.000
28	J	28	HIS	0	-0.085	-0.031	20.850	-0.007	-0.007	0.000	0.000	0.000	0.000
29	J	29	ARG	1	0.890	0.927	18.684	0.200	0.200	0.000	0.000	0.000	0.000
30	J	30	THR	0	-0.036	-0.022	14.076	-0.047	-0.047	0.000	0.000	0.000	0.000
31	J	31	SER	0	-0.077	-0.066	11.256	-0.037	-0.037	0.000	0.000	0.000	0.000
32	J	32	ARG	1	0.813	0.912	7.433	1.474	1.474	0.000	0.000	0.000	0.000
33	J	33	ARG	1	0.879	0.941	7.546	0.231	0.231	0.000	0.000	0.000	0.000
34	J	34	LEU	0	-0.044	-0.006	11.319	-0.019	-0.019	0.000	0.000	0.000	0.000
35	J	35	ALA	0	0.035	0.017	12.895	0.051	0.051	0.000	0.000	0.000	0.000
36	J	36	VAL	0	-0.016	-0.017	14.914	-0.041	-0.041	0.000	0.000	0.000	0.000
37	J	37	LEU	0	-0.001	0.011	16.683	0.027	0.027	0.000	0.000	0.000	0.000
38	J	38	THR	0	-0.001	-0.020	19.688	-0.027	-0.027	0.000	0.000	0.000	0.000
39	J	39	THR	0	0.065	0.037	23.184	0.012	0.012	0.000	0.000	0.000	0.000
40	J	40	PRO	0	0.042	0.013	26.124	-0.007	-0.007	0.000	0.000	0.000	0.000
41	J	41	GLN	0	-0.094	-0.027	29.056	-0.004	-0.004	0.000	0.000	0.000	0.000
42	J	42	VAL	0	-0.068	-0.028	26.287	-0.009	-0.009	0.000	0.000	0.000	0.000
43	J	43	SER	0	-0.016	-0.036	29.393	0.006	0.006	0.000	0.000	0.000	0.000
44	J	44	ASP	-1	-0.834	-0.925	29.405	0.053	0.053	0.000	0.000	0.000	0.000
45	J	45	THR	0	-0.082	-0.058	29.124	0.003	0.003	0.000	0.000	0.000	0.000
46	J	46	MET	0	0.011	0.019	28.159	-0.004	-0.004	0.000	0.000	0.000	0.000
47	J	47	ARG	1	0.830	0.889	21.471	-0.111	-0.111	0.000	0.000	0.000	0.000
48	J	48	LYS	1	0.950	0.981	24.608	-0.035	-0.035	0.000	0.000	0.000	0.000
49	J	49	ALA	0	-0.013	0.005	25.343	-0.004	-0.004	0.000	0.000	0.000	0.000
50	J	50	LEU	0	-0.007	-0.010	22.378	-0.010	-0.010	0.000	0.000	0.000	0.000
51	J	51	GLU	-1	-0.839	-0.909	20.621	0.086	0.086	0.000	0.000	0.000	0.000
52	J	52	ILE	0	-0.070	-0.011	20.664	-0.003	-0.003	0.000	0.000	0.000	0.000
53	J	53	VAL	0	-0.034	-0.011	20.741	-0.015	-0.015	0.000	0.000	0.000	0.000
54	J	54	PHE	0	-0.057	-0.059	17.313	-0.035	-0.035	0.000	0.000	0.000	0.000
55	J	55	ASP	-1	-0.839	-0.894	13.171	-0.094	-0.094	0.000	0.000	0.000	0.000
56	J	56	GLU	-1	-0.814	-0.870	11.564	0.607	0.607	0.000	0.000	0.000	0.000
57	J	57	VAL	0	-0.017	-0.023	15.388	-0.036	-0.036	0.000	0.000	0.000	0.000
58	J	58	ILE	0	0.020	0.025	13.985	-0.003	-0.003	0.000	0.000	0.000	0.000
59	J	59	THR	0	-0.034	-0.014	18.214	-0.031	-0.031	0.000	0.000	0.000	0.000
60	J	60	VAL	0	-0.002	-0.006	20.105	0.018	0.018	0.000	0.000	0.000	0.000
61	J	61	ASP	-1	-0.799	-0.939	22.634	0.064	0.064	0.000	0.000	0.000	0.000
62	J	62	ILE	0	-0.028	0.004	24.875	0.003	0.003	0.000	0.000	0.000	0.000
63	J	63	LEU	0	-0.020	-0.006	27.067	-0.004	-0.004	0.000	0.000	0.000	0.000
64	J	64	ASP	-1	-0.878	-0.928	27.443	0.108	0.108	0.000	0.000	0.000	0.000
65	J	65	SER	0	-0.030	-0.039	28.517	0.004	0.004	0.000	0.000	0.000	0.000
66	J	66	GLY	0	-0.058	-0.018	27.402	0.001	0.001	0.000	0.000	0.000	0.000
67	J	67	ASP	-1	-0.824	-0.896	23.125	0.161	0.161	0.000	0.000	0.000	0.000
68	J	68	SER	0	-0.023	-0.006	21.782	-0.006	-0.006	0.000	0.000	0.000	0.000
69	J	69	ALA	0	0.009	0.004	23.881	-0.011	-0.011	0.000	0.000	0.000	0.000
70	J	70	HIS	0	0.012	0.027	25.403	-0.016	-0.016	0.000	0.000	0.000	0.000
71	J	71	LEU	0	0.030	-0.010	28.728	-0.009	-0.009	0.000	0.000	0.000	0.000
72	J	72	THR	0	-0.016	-0.009	27.294	-0.008	-0.008	0.000	0.000	0.000	0.000
73	J	73	LEU	0	-0.026	-0.008	29.523	-0.008	-0.008	0.000	0.000	0.000	0.000
74	J	74	MET	0	-0.059	-0.026	30.996	-0.008	-0.008	0.000	0.000	0.000	0.000
75	J	75	LYS	1	0.846	0.929	32.848	-0.046	-0.046	0.000	0.000	0.000	0.000
76	J	76	ARG	1	0.827	0.933	32.024	-0.031	-0.031	0.000	0.000	0.000	0.000
77	J	77	PRO	0	0.039	0.021	32.634	0.000	0.000	0.000	0.000	0.000	0.000
78	J	78	GLU	-1	-0.893	-0.956	33.905	0.023	0.023	0.000	0.000	0.000	0.000
79	J	79	LEU	0	-0.064	-0.023	29.285	-0.004	-0.004	0.000	0.000	0.000	0.000
80	J	80	GLY	0	0.081	0.034	28.817	0.006	0.006	0.000	0.000	0.000	0.000
81	J	81	VAL	0	0.004	-0.008	26.943	0.008	0.008	0.000	0.000	0.000	0.000
82	J	82	THR	0	0.009	0.008	25.608	0.001	0.001	0.000	0.000	0.000	0.000
83	J	83	LEU	0	0.002	-0.002	24.277	0.003	0.003	0.000	0.000	0.000	0.000
84	J	84	THR	0	-0.013	-0.013	23.043	0.014	0.014	0.000	0.000	0.000	0.000
85	J	85	LYS	1	0.775	0.887	21.213	0.051	0.051	0.000	0.000	0.000	0.000
86	J	86	LEU	0	0.042	0.019	19.559	0.004	0.004	0.000	0.000	0.000	0.000
87	J	87	HIS	0	-0.009	-0.013	18.343	0.009	0.009	0.000	0.000	0.000	0.000
88	J	88	CYS	0	-0.058	-0.015	15.719	0.042	0.042	0.000	0.000	0.000	0.000
89	J	89	TRP	0	-0.035	-0.033	13.767	0.042	0.042	0.000	0.000	0.000	0.000
90	J	90	SER	0	-0.012	-0.015	13.334	0.039	0.039	0.000	0.000	0.000	0.000
91	J	91	LEU	0	-0.046	0.005	11.332	0.057	0.057	0.000	0.000	0.000	0.000
92	J	92	THR	0	0.019	-0.016	8.941	0.029	0.029	0.000	0.000	0.000	0.000
93	J	93	GLN	0	-0.087	-0.037	6.932	0.405	0.405	0.000	0.000	0.000	0.000
94	J	94	TYR	0	-0.072	-0.069	5.160	0.912	1.008	-0.001	-0.007	-0.088	0.000
95	J	95	SER	0	-0.020	-0.016	2.898	-3.586	-1.756	0.202	-0.849	-1.183	-0.004
96	J	96	LYS	1	0.812	0.874	4.864	0.696	0.814	-0.001	-0.008	-0.109	0.000
97	J	97	CYS	0	-0.024	-0.006	7.290	-0.078	-0.078	0.000	0.000	0.000	0.000
98	J	98	VAL	0	0.006	0.024	10.317	-0.008	-0.008	0.000	0.000	0.000	0.000
99	J	99	PHE	0	0.006	-0.012	13.639	0.034	0.034	0.000	0.000	0.000	0.000
100	J	100	MET	0	-0.032	-0.015	16.558	-0.039	-0.039	0.000	0.000	0.000	0.000
101	J	101	ASP	-1	-0.752	-0.844	19.775	-0.029	-0.029	0.000	0.000	0.000	0.000
102	J	102	ALA	0	0.018	0.009	23.114	-0.013	-0.013	0.000	0.000	0.000	0.000
103	J	103	ASP	-1	-0.872	-0.926	24.922	-0.057	-0.057	0.000	0.000	0.000	0.000
104	J	104	THR	0	-0.022	-0.013	23.203	-0.010	-0.010	0.000	0.000	0.000	0.000
105	J	105	LEU	0	-0.045	-0.030	25.184	0.007	0.007	0.000	0.000	0.000	0.000
106	J	106	VAL	0	0.018	0.025	20.182	-0.005	-0.005	0.000	0.000	0.000	0.000
107	J	107	LEU	0	-0.052	-0.048	23.474	0.011	0.011	0.000	0.000	0.000	0.000
108	J	108	ALA	0	0.010	-0.003	23.069	0.005	0.005	0.000	0.000	0.000	0.000
109	J	109	ASN	0	-0.017	0.001	16.368	-0.037	-0.037	0.000	0.000	0.000	0.000
110	J	110	ILE	0	0.037	0.007	16.708	0.014	0.014	0.000	0.000	0.000	0.000
111	J	111	ASP	-1	-0.685	-0.798	12.717	-0.746	-0.746	0.000	0.000	0.000	0.000
112	J	112	ASP	-1	-0.814	-0.875	12.298	-0.555	-0.555	0.000	0.000	0.000	0.000
113	J	113	LEU	0	0.032	0.012	14.125	0.012	0.012	0.000	0.000	0.000	0.000
114	J	114	PHE	0	-0.068	-0.029	8.570	-0.020	-0.020	0.000	0.000	0.000	0.000
115	J	115	GLU	-1	-0.974	-0.978	9.393	-0.801	-0.801	0.000	0.000	0.000	0.000
116	J	116	ARG	1	0.838	0.928	11.671	0.436	0.436	0.000	0.000	0.000	0.000
117	J	117	GLU	-1	-0.871	-0.934	11.526	-0.388	-0.388	0.000	0.000	0.000	0.000
118	J	118	GLU	-1	-0.821	-0.910	12.481	-0.061	-0.061	0.000	0.000	0.000	0.000
119	J	119	LEU	0	-0.028	-0.003	14.143	0.019	0.019	0.000	0.000	0.000	0.000
120	J	120	SER	0	0.033	0.025	16.085	0.003	0.003	0.000	0.000	0.000	0.000
121	J	121	ALA	0	0.045	0.002	17.894	-0.017	-0.017	0.000	0.000	0.000	0.000
122	J	122	ALA	0	-0.008	0.020	20.630	-0.002	-0.002	0.000	0.000	0.000	0.000
123	J	123	PRO	0	0.064	0.024	23.902	0.009	0.009	0.000	0.000	0.000	0.000
124	J	124	ASP	-1	-0.808	-0.891	27.316	-0.067	-0.067	0.000	0.000	0.000	0.000
125	J	125	PRO	0	-0.105	-0.071	29.657	0.004	0.004	0.000	0.000	0.000	0.000
126	J	126	GLY	0	-0.027	0.009	32.826	0.003	0.003	0.000	0.000	0.000	0.000
127	J	127	TRP	0	0.022	0.012	32.911	0.004	0.004	0.000	0.000	0.000	0.000
128	J	128	PRO	0	-0.032	-0.028	31.102	-0.001	-0.001	0.000	0.000	0.000	0.000
129	J	129	ASP	-1	-0.914	-0.941	30.304	-0.067	-0.067	0.000	0.000	0.000	0.000
130	J	130	CYS	0	-0.088	-0.037	28.278	0.006	0.006	0.000	0.000	0.000	0.000
131	J	131	PHE	0	-0.008	-0.011	22.160	-0.008	-0.008	0.000	0.000	0.000	0.000
132	J	132	ASN	0	0.035	-0.003	25.558	0.004	0.004	0.000	0.000	0.000	0.000
133	J	133	SER	0	-0.060	-0.055	22.609	-0.016	-0.016	0.000	0.000	0.000	0.000
134	J	134	GLY	0	0.015	0.012	22.665	0.007	0.007	0.000	0.000	0.000	0.000
135	J	135	VAL	0	-0.033	-0.032	18.750	-0.006	-0.006	0.000	0.000	0.000	0.000
136	J	136	PHE	0	-0.020	0.001	16.534	-0.004	-0.004	0.000	0.000	0.000	0.000
137	J	137	VAL	0	-0.043	-0.013	11.865	-0.006	-0.006	0.000	0.000	0.000	0.000
138	J	138	TYR	0	-0.017	-0.036	12.528	0.002	0.002	0.000	0.000	0.000	0.000
139	J	139	GLN	0	0.014	-0.001	8.299	-0.151	-0.151	0.000	0.000	0.000	0.000
140	J	140	PRO	0	-0.031	0.008	8.379	0.008	0.008	0.000	0.000	0.000	0.000
141	J	141	SER	0	0.004	-0.010	10.024	0.021	0.021	0.000	0.000	0.000	0.000
142	J	142	VAL	0	0.087	0.041	12.524	-0.043	-0.043	0.000	0.000	0.000	0.000
143	J	143	GLU	-1	-0.865	-0.910	14.335	0.214	0.214	0.000	0.000	0.000	0.000
144	J	144	THR	0	0.024	0.005	15.406	-0.016	-0.016	0.000	0.000	0.000	0.000
145	J	145	TYR	0	-0.012	-0.021	16.587	-0.025	-0.025	0.000	0.000	0.000	0.000
146	J	146	ASN	0	-0.032	-0.038	18.238	-0.028	-0.028	0.000	0.000	0.000	0.000
147	J	147	GLN	0	-0.075	-0.027	19.806	-0.023	-0.023	0.000	0.000	0.000	0.000
148	J	148	LEU	0	0.007	0.006	19.085	-0.012	-0.012	0.000	0.000	0.000	0.000
149	J	149	LEU	0	0.005	0.007	22.002	-0.011	-0.011	0.000	0.000	0.000	0.000
150	J	150	HIS	0	-0.047	-0.016	24.409	-0.002	-0.002	0.000	0.000	0.000	0.000
151	J	151	VAL	0	0.010	0.004	25.729	-0.007	-0.007	0.000	0.000	0.000	0.000
152	J	152	ALA	0	0.006	0.007	26.590	-0.007	-0.007	0.000	0.000	0.000	0.000
153	J	153	SER	0	0.040	0.009	28.440	-0.007	-0.007	0.000	0.000	0.000	0.000
154	J	154	GLU	-1	-0.914	-0.945	30.377	0.038	0.038	0.000	0.000	0.000	0.000
155	J	155	GLN	0	-0.091	-0.060	30.828	-0.002	-0.002	0.000	0.000	0.000	0.000
156	J	156	GLY	0	-0.006	0.005	31.192	-0.004	-0.004	0.000	0.000	0.000	0.000
157	J	157	SER	0	-0.032	-0.018	30.009	-0.004	-0.004	0.000	0.000	0.000	0.000
158	J	158	PHE	0	-0.011	-0.004	30.096	0.001	0.001	0.000	0.000	0.000	0.000
159	J	159	ASP	-1	-0.813	-0.926	31.058	-0.023	-0.023	0.000	0.000	0.000	0.000
160	J	160	GLY	0	-0.051	-0.022	33.414	-0.001	-0.001	0.000	0.000	0.000	0.000
161	J	161	GLY	0	-0.002	0.009	30.120	0.004	0.004	0.000	0.000	0.000	0.000
162	J	162	ASP	-1	-0.795	-0.898	24.248	-0.024	-0.024	0.000	0.000	0.000	0.000
163	J	163	GLN	0	0.023	0.019	25.552	-0.006	-0.006	0.000	0.000	0.000	0.000
164	J	164	GLY	0	0.075	0.052	26.721	-0.005	-0.005	0.000	0.000	0.000	0.000
165	J	165	LEU	0	-0.019	-0.001	25.146	0.001	0.001	0.000	0.000	0.000	0.000
166	J	166	LEU	0	-0.021	-0.022	20.543	0.000	0.000	0.000	0.000	0.000	0.000
167	J	167	ASN	0	-0.028	-0.025	23.536	-0.014	-0.014	0.000	0.000	0.000	0.000
168	J	168	THR	0	-0.030	-0.020	26.097	-0.001	-0.001	0.000	0.000	0.000	0.000
169	J	169	PHE	0	-0.024	-0.013	20.087	0.005	0.005	0.000	0.000	0.000	0.000
170	J	170	PHE	0	-0.008	0.014	17.691	-0.004	-0.004	0.000	0.000	0.000	0.000
171	J	171	ASN	0	-0.036	-0.025	22.843	-0.015	-0.015	0.000	0.000	0.000	0.000
172	J	172	SER	0	0.010	-0.004	23.608	0.001	0.001	0.000	0.000	0.000	0.000
173	J	173	TRP	0	-0.028	-0.015	21.456	0.003	0.003	0.000	0.000	0.000	0.000
174	J	174	ALA	0	0.049	0.035	24.104	-0.009	-0.009	0.000	0.000	0.000	0.000
175	J	175	THR	0	-0.024	-0.012	27.563	-0.001	-0.001	0.000	0.000	0.000	0.000
176	J	176	THR	0	-0.052	-0.037	23.814	0.006	0.006	0.000	0.000	0.000	0.000
177	J	177	ASP	-1	-0.813	-0.902	19.591	-0.196	-0.196	0.000	0.000	0.000	0.000
178	J	178	ILE	0	0.071	0.040	22.342	-0.010	-0.010	0.000	0.000	0.000	0.000
179	J	179	ARG	1	0.865	0.927	17.590	0.201	0.201	0.000	0.000	0.000	0.000
180	J	180	LYS	1	0.817	0.923	16.116	0.164	0.164	0.000	0.000	0.000	0.000
181	J	181	HIS	0	-0.016	-0.004	19.778	0.006	0.006	0.000	0.000	0.000	0.000
182	J	182	LEU	0	-0.062	-0.023	17.461	-0.015	-0.015	0.000	0.000	0.000	0.000
183	J	183	PRO	0	0.004	-0.006	21.422	0.023	0.023	0.000	0.000	0.000	0.000
184	J	184	PHE	0	0.081	0.020	24.148	-0.005	-0.005	0.000	0.000	0.000	0.000
185	J	185	ILE	0	-0.029	-0.004	24.448	0.005	0.005	0.000	0.000	0.000	0.000
186	J	186	TYR	0	-0.013	-0.057	18.622	0.011	0.011	0.000	0.000	0.000	0.000
187	J	187	ASN	0	-0.008	-0.002	22.389	-0.006	-0.006	0.000	0.000	0.000	0.000
188	J	188	LEU	0	-0.027	-0.003	24.642	0.016	0.016	0.000	0.000	0.000	0.000
189	J	189	SER	0	0.105	0.044	28.418	0.004	0.004	0.000	0.000	0.000	0.000
190	J	190	SER	0	0.047	0.001	30.663	0.000	0.000	0.000	0.000	0.000	0.000
191	J	191	ILE	0	0.020	0.004	33.485	0.005	0.005	0.000	0.000	0.000	0.000
192	J	192	SER	0	0.099	0.043	33.326	0.004	0.004	0.000	0.000	0.000	0.000
193	J	193	ILE	0	-0.072	-0.030	33.260	-0.001	-0.001	0.000	0.000	0.000	0.000
194	J	194	TYR	0	-0.065	-0.024	36.033	0.001	0.001	0.000	0.000	0.000	0.000
195	J	195	SER	0	-0.064	-0.031	38.133	0.004	0.004	0.000	0.000	0.000	0.000
196	J	196	TYR	0	0.048	0.025	37.126	0.004	0.004	0.000	0.000	0.000	0.000
197	J	197	LEU	0	0.014	-0.003	38.829	-0.004	-0.004	0.000	0.000	0.000	0.000
198	J	198	PRO	0	-0.027	-0.019	39.685	-0.003	-0.003	0.000	0.000	0.000	0.000
199	J	199	ALA	0	0.084	0.047	36.029	-0.003	-0.003	0.000	0.000	0.000	0.000
200	J	200	PHE	0	-0.011	0.033	33.288	-0.006	-0.006	0.000	0.000	0.000	0.000
201	J	201	LYS	1	0.921	0.956	35.768	0.057	0.057	0.000	0.000	0.000	0.000
202	J	202	ALA	0	-0.041	0.004	36.936	-0.001	-0.001	0.000	0.000	0.000	0.000
203	J	203	PHE	0	0.030	-0.006	31.742	-0.003	-0.003	0.000	0.000	0.000	0.000
204	J	204	GLY	0	-0.017	-0.028	31.474	-0.009	-0.009	0.000	0.000	0.000	0.000
205	J	205	ALA	0	-0.043	-0.018	31.625	-0.004	-0.004	0.000	0.000	0.000	0.000
206	J	206	ASN	0	-0.034	-0.026	27.834	0.003	0.003	0.000	0.000	0.000	0.000
207	J	207	ALA	0	-0.034	-0.008	26.978	-0.015	-0.015	0.000	0.000	0.000	0.000
208	J	208	LYS	1	0.866	0.948	19.680	0.321	0.321	0.000	0.000	0.000	0.000
209	J	209	VAL	0	0.000	0.006	21.092	-0.007	-0.007	0.000	0.000	0.000	0.000
210	J	210	VAL	0	-0.079	-0.024	24.449	0.010	0.010	0.000	0.000	0.000	0.000
211	J	211	HIS	0	0.045	0.024	26.362	-0.004	-0.004	0.000	0.000	0.000	0.000
212	J	212	PHE	0	-0.044	-0.027	27.883	0.007	0.007	0.000	0.000	0.000	0.000
213	J	213	LEU	0	0.029	0.018	30.199	0.007	0.007	0.000	0.000	0.000	0.000
214	J	214	GLY	0	0.008	-0.012	31.845	0.000	0.000	0.000	0.000	0.000	0.000
215	J	215	GLN	0	-0.028	-0.024	35.413	0.000	0.000	0.000	0.000	0.000	0.000
216	J	216	THR	0	-0.033	-0.006	37.393	0.003	0.003	0.000	0.000	0.000	0.000
217	J	217	LYS	1	0.933	0.971	31.018	0.037	0.037	0.000	0.000	0.000	0.000
218	J	218	PRO	0	0.061	0.023	31.195	0.004	0.004	0.000	0.000	0.000	0.000
219	J	219	TRP	0	-0.002	0.002	29.312	0.000	0.000	0.000	0.000	0.000	0.000
220	J	220	ASN	0	-0.053	-0.026	34.953	0.005	0.005	0.000	0.000	0.000	0.000
221	J	221	TYR	0	-0.042	-0.004	36.730	0.001	0.001	0.000	0.000	0.000	0.000
222	J	222	THR	0	-0.020	-0.022	39.775	0.002	0.002	0.000	0.000	0.000	0.000
223	J	223	TYR	0	0.035	0.007	37.958	-0.002	-0.002	0.000	0.000	0.000	0.000
224	J	224	ASP	-1	-0.811	-0.872	41.167	-0.035	-0.035	0.000	0.000	0.000	0.000
225	J	225	THR	0	0.047	-0.002	41.120	-0.003	-0.003	0.000	0.000	0.000	0.000
226	J	226	LYS	1	0.891	0.959	42.146	0.036	0.036	0.000	0.000	0.000	0.000
227	J	227	THR	0	-0.074	-0.073	44.961	-0.002	-0.002	0.000	0.000	0.000	0.000
228	J	228	LYS	1	0.819	0.919	36.848	0.066	0.066	0.000	0.000	0.000	0.000
229	J	229	SER	0	-0.023	-0.005	40.222	-0.004	-0.004	0.000	0.000	0.000	0.000
230	J	230	VAL	0	0.007	0.007	38.334	0.003	0.003	0.000	0.000	0.000	0.000
231	J	231	ARG	1	0.938	0.985	41.487	0.030	0.030	0.000	0.000	0.000	0.000
232	J	232	SER	0	-0.001	-0.001	43.589	-0.002	-0.002	0.000	0.000	0.000	0.000
233	J	241	HIS	0	0.062	0.021	35.237	-0.004	-0.004	0.000	0.000	0.000	0.000
234	J	242	PRO	0	0.057	0.028	36.030	-0.002	-0.002	0.000	0.000	0.000	0.000
235	J	243	GLN	0	-0.009	-0.005	35.102	0.003	0.003	0.000	0.000	0.000	0.000
236	J	244	PHE	0	0.036	0.015	31.656	-0.002	-0.002	0.000	0.000	0.000	0.000
237	J	245	LEU	0	0.022	0.017	32.994	-0.002	-0.002	0.000	0.000	0.000	0.000
238	J	246	ASN	0	0.037	-0.005	34.939	0.006	0.006	0.000	0.000	0.000	0.000
239	J	247	VAL	0	0.016	0.026	29.854	0.001	0.001	0.000	0.000	0.000	0.000
240	J	248	TRP	0	0.033	0.009	28.891	0.000	0.000	0.000	0.000	0.000	0.000
241	J	249	TRP	0	-0.008	-0.017	31.542	0.002	0.002	0.000	0.000	0.000	0.000
242	J	250	ASP	-1	-0.883	-0.910	33.078	-0.078	-0.078	0.000	0.000	0.000	0.000
243	J	251	ILE	0	0.065	0.032	27.029	0.002	0.002	0.000	0.000	0.000	0.000
244	J	252	PHE	0	-0.007	-0.004	30.423	0.005	0.005	0.000	0.000	0.000	0.000
245	J	253	THR	0	-0.045	-0.040	31.598	0.007	0.007	0.000	0.000	0.000	0.000
246	J	254	THR	0	-0.050	-0.030	31.462	0.005	0.005	0.000	0.000	0.000	0.000
247	J	255	SER	0	-0.048	-0.035	27.415	-0.003	-0.003	0.000	0.000	0.000	0.000
248	J	256	VAL	0	-0.047	-0.010	27.555	0.003	0.003	0.000	0.000	0.000	0.000
249	J	257	VAL	0	-0.061	-0.032	29.864	0.006	0.006	0.000	0.000	0.000	0.000
250	J	258	PRO	0	-0.036	-0.006	31.763	0.005	0.005	0.000	0.000	0.000	0.000
251	J	259	LEU	0	-0.014	0.008	25.888	0.007	0.007	0.000	0.000	0.000	0.000

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