FMO DATABASE

FMODB ID: 8535Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3357056.121151
FMO2-HF: Nuclear repulsion	3258847.059599
FMO2-HF: Total energy	-98209.061552
FMO2-MP2: Total energy	-98499.189296

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.
-3.532	-0.535	0.128	-1.085	-2.04	0.007

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 : -0.032 / q_NPA : -0.028

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	-0.034	-0.009	3.621	2.893	4.103	0.011	-0.409	-0.812	0.002
4	J	4	ALA	0	0.029	0.006	6.549	-0.762	-0.762	0.000	0.000	0.000	0.000
5	J	5	PHE	0	0.011	0.001	9.899	0.102	0.102	0.000	0.000	0.000	0.000
6	J	6	VAL	0	-0.001	0.007	12.586	-0.050	-0.050	0.000	0.000	0.000	0.000
7	J	7	THR	0	-0.009	0.000	15.037	-0.039	-0.039	0.000	0.000	0.000	0.000
8	J	8	LEU	0	0.005	0.006	18.802	0.002	0.002	0.000	0.000	0.000	0.000
9	J	9	THR	0	-0.028	-0.003	21.417	-0.026	-0.026	0.000	0.000	0.000	0.000
10	J	10	THR	0	0.037	-0.005	24.415	-0.006	-0.006	0.000	0.000	0.000	0.000
11	J	11	ASN	0	0.045	0.008	27.008	-0.017	-0.017	0.000	0.000	0.000	0.000
12	J	12	ASP	-1	-0.711	-0.858	28.699	0.087	0.087	0.000	0.000	0.000	0.000
13	J	13	ALA	0	-0.061	-0.028	30.656	-0.003	-0.003	0.000	0.000	0.000	0.000
14	J	14	TYR	0	0.047	0.002	27.004	-0.003	-0.003	0.000	0.000	0.000	0.000
15	J	15	ALA	0	0.038	0.034	26.117	0.008	0.008	0.000	0.000	0.000	0.000
16	J	16	LYS	1	0.934	0.970	26.364	-0.072	-0.072	0.000	0.000	0.000	0.000
17	J	17	GLY	0	0.016	0.011	27.294	-0.004	-0.004	0.000	0.000	0.000	0.000
18	J	18	ALA	0	0.042	0.025	22.560	0.007	0.007	0.000	0.000	0.000	0.000
19	J	19	LEU	0	0.009	0.008	22.698	0.005	0.005	0.000	0.000	0.000	0.000
20	J	20	VAL	0	-0.033	-0.018	24.508	-0.010	-0.010	0.000	0.000	0.000	0.000
21	J	21	LEU	0	0.018	0.029	20.162	-0.010	-0.010	0.000	0.000	0.000	0.000
22	J	22	GLY	0	0.091	0.075	19.655	-0.003	-0.003	0.000	0.000	0.000	0.000
23	J	23	SER	0	-0.017	-0.017	20.581	-0.022	-0.022	0.000	0.000	0.000	0.000
24	J	24	SER	0	-0.081	-0.071	22.851	-0.013	-0.013	0.000	0.000	0.000	0.000
25	J	25	LEU	0	0.027	0.004	16.714	-0.017	-0.017	0.000	0.000	0.000	0.000
26	J	26	LYS	1	0.927	0.970	17.212	-0.031	-0.031	0.000	0.000	0.000	0.000
27	J	27	GLN	0	-0.018	-0.003	19.816	-0.024	-0.024	0.000	0.000	0.000	0.000
28	J	28	HIS	0	-0.087	-0.036	20.826	-0.025	-0.025	0.000	0.000	0.000	0.000
29	J	29	ARG	1	0.871	0.916	18.670	0.052	0.052	0.000	0.000	0.000	0.000
30	J	30	THR	0	-0.007	-0.011	13.850	-0.014	-0.014	0.000	0.000	0.000	0.000
31	J	31	SER	0	-0.046	-0.034	11.212	0.009	0.009	0.000	0.000	0.000	0.000
32	J	32	ARG	1	0.838	0.931	7.421	-0.198	-0.198	0.000	0.000	0.000	0.000
33	J	33	ARG	1	0.997	0.996	7.742	-0.088	-0.088	0.000	0.000	0.000	0.000
34	J	34	LEU	0	-0.033	0.004	11.073	0.115	0.115	0.000	0.000	0.000	0.000
35	J	35	ALA	0	0.033	0.018	12.457	-0.056	-0.056	0.000	0.000	0.000	0.000
36	J	36	VAL	0	-0.014	-0.015	14.458	0.012	0.012	0.000	0.000	0.000	0.000
37	J	37	LEU	0	-0.001	0.008	16.305	-0.021	-0.021	0.000	0.000	0.000	0.000
38	J	38	THR	0	0.011	-0.021	19.114	-0.027	-0.027	0.000	0.000	0.000	0.000
39	J	39	THR	0	0.049	0.035	22.575	0.001	0.001	0.000	0.000	0.000	0.000
40	J	40	PRO	0	0.039	0.011	25.464	-0.008	-0.008	0.000	0.000	0.000	0.000
41	J	41	GLN	0	-0.048	-0.010	28.353	-0.009	-0.009	0.000	0.000	0.000	0.000
42	J	42	VAL	0	-0.101	-0.035	25.825	-0.006	-0.006	0.000	0.000	0.000	0.000
43	J	43	SER	0	-0.016	-0.024	28.797	-0.007	-0.007	0.000	0.000	0.000	0.000
44	J	44	ASP	-1	-0.840	-0.930	28.750	0.056	0.056	0.000	0.000	0.000	0.000
45	J	45	THR	0	-0.081	-0.053	28.617	-0.004	-0.004	0.000	0.000	0.000	0.000
46	J	46	MET	0	0.002	0.017	27.634	-0.004	-0.004	0.000	0.000	0.000	0.000
47	J	47	ARG	1	0.895	0.939	21.153	-0.089	-0.089	0.000	0.000	0.000	0.000
48	J	48	LYS	1	0.961	0.986	24.181	-0.016	-0.016	0.000	0.000	0.000	0.000
49	J	49	ALA	0	-0.019	0.004	25.117	-0.008	-0.008	0.000	0.000	0.000	0.000
50	J	50	LEU	0	-0.001	-0.013	21.917	-0.002	-0.002	0.000	0.000	0.000	0.000
51	J	51	GLU	-1	-0.883	-0.953	20.393	0.052	0.052	0.000	0.000	0.000	0.000
52	J	52	ILE	0	-0.096	-0.015	20.441	-0.017	-0.017	0.000	0.000	0.000	0.000
53	J	53	VAL	0	-0.055	-0.030	20.447	-0.013	-0.013	0.000	0.000	0.000	0.000
54	J	54	PHE	0	-0.069	-0.057	16.771	-0.001	-0.001	0.000	0.000	0.000	0.000
55	J	55	ASP	-1	-0.900	-0.936	12.977	0.030	0.030	0.000	0.000	0.000	0.000
56	J	56	GLU	-1	-0.841	-0.911	11.001	0.325	0.325	0.000	0.000	0.000	0.000
57	J	57	VAL	0	-0.010	-0.018	14.948	0.034	0.034	0.000	0.000	0.000	0.000
58	J	58	ILE	0	0.020	0.024	13.398	-0.027	-0.027	0.000	0.000	0.000	0.000
59	J	59	THR	0	-0.023	-0.010	17.511	-0.002	-0.002	0.000	0.000	0.000	0.000
60	J	60	VAL	0	-0.001	-0.008	19.324	0.003	0.003	0.000	0.000	0.000	0.000
61	J	61	ASP	-1	-0.805	-0.942	21.904	0.114	0.114	0.000	0.000	0.000	0.000
62	J	62	ILE	0	-0.006	0.016	24.327	-0.006	-0.006	0.000	0.000	0.000	0.000
63	J	63	LEU	0	-0.036	-0.002	26.336	-0.006	-0.006	0.000	0.000	0.000	0.000
64	J	64	ASP	-1	-0.863	-0.904	26.605	0.096	0.096	0.000	0.000	0.000	0.000
65	J	65	SER	0	-0.024	-0.045	27.715	0.007	0.007	0.000	0.000	0.000	0.000
66	J	66	GLY	0	-0.063	-0.028	26.548	0.002	0.002	0.000	0.000	0.000	0.000
67	J	67	ASP	-1	-0.867	-0.928	22.719	0.233	0.233	0.000	0.000	0.000	0.000
68	J	68	SER	0	0.010	-0.003	20.986	-0.003	-0.003	0.000	0.000	0.000	0.000
69	J	69	ALA	0	-0.051	-0.028	23.156	-0.003	-0.003	0.000	0.000	0.000	0.000
70	J	70	HIS	0	-0.014	0.006	24.738	-0.016	-0.016	0.000	0.000	0.000	0.000
71	J	71	LEU	0	0.035	-0.012	27.998	-0.006	-0.006	0.000	0.000	0.000	0.000
72	J	72	THR	0	-0.022	-0.015	26.729	-0.006	-0.006	0.000	0.000	0.000	0.000
73	J	73	LEU	0	-0.025	-0.006	28.893	-0.005	-0.005	0.000	0.000	0.000	0.000
74	J	74	MET	0	-0.061	-0.026	30.366	-0.012	-0.012	0.000	0.000	0.000	0.000
75	J	75	LYS	1	0.876	0.955	32.428	-0.146	-0.146	0.000	0.000	0.000	0.000
76	J	76	ARG	1	0.798	0.908	31.493	-0.159	-0.159	0.000	0.000	0.000	0.000
77	J	77	PRO	0	0.046	0.024	32.104	0.009	0.009	0.000	0.000	0.000	0.000
78	J	78	GLU	-1	-0.883	-0.951	33.361	0.142	0.142	0.000	0.000	0.000	0.000
79	J	79	LEU	0	-0.062	-0.020	28.798	0.008	0.008	0.000	0.000	0.000	0.000
80	J	80	GLY	0	0.078	0.035	28.272	0.014	0.014	0.000	0.000	0.000	0.000
81	J	81	VAL	0	0.013	-0.012	26.400	0.012	0.012	0.000	0.000	0.000	0.000
82	J	82	THR	0	0.005	0.010	25.112	0.020	0.020	0.000	0.000	0.000	0.000
83	J	83	LEU	0	0.000	-0.002	23.795	0.033	0.033	0.000	0.000	0.000	0.000
84	J	84	THR	0	-0.001	0.008	22.456	0.015	0.015	0.000	0.000	0.000	0.000
85	J	85	LYS	1	0.775	0.876	20.692	-0.306	-0.306	0.000	0.000	0.000	0.000
86	J	86	LEU	0	0.028	0.011	19.086	0.055	0.055	0.000	0.000	0.000	0.000
87	J	87	HIS	0	0.026	0.018	17.846	0.071	0.071	0.000	0.000	0.000	0.000
88	J	88	CYS	0	-0.050	-0.006	15.190	0.024	0.024	0.000	0.000	0.000	0.000
89	J	89	TRP	0	-0.060	-0.022	13.262	0.110	0.110	0.000	0.000	0.000	0.000
90	J	90	SER	0	-0.031	-0.024	12.905	0.070	0.070	0.000	0.000	0.000	0.000
91	J	91	LEU	0	-0.052	0.003	10.658	-0.079	-0.079	0.000	0.000	0.000	0.000
92	J	92	THR	0	0.033	-0.011	8.330	0.283	0.283	0.000	0.000	0.000	0.000
93	J	93	GLN	0	-0.086	-0.027	6.065	0.124	0.124	0.000	0.000	0.000	0.000
94	J	94	TYR	0	-0.094	-0.061	4.715	-0.133	-0.002	-0.001	-0.011	-0.119	0.000
95	J	95	SER	0	0.009	0.004	3.108	-4.919	-3.375	0.119	-0.658	-1.005	0.005
96	J	96	LYS	1	0.866	0.919	4.944	-3.251	-3.139	-0.001	-0.007	-0.104	0.000
97	J	97	CYS	0	-0.044	-0.017	7.964	0.167	0.167	0.000	0.000	0.000	0.000
98	J	98	VAL	0	0.015	0.025	10.560	-0.109	-0.109	0.000	0.000	0.000	0.000
99	J	99	PHE	0	-0.007	-0.014	14.056	-0.037	-0.037	0.000	0.000	0.000	0.000
100	J	100	MET	0	-0.031	-0.021	16.608	-0.044	-0.044	0.000	0.000	0.000	0.000
101	J	101	ASP	-1	-0.746	-0.853	19.790	0.273	0.273	0.000	0.000	0.000	0.000
102	J	102	ALA	0	-0.010	0.005	22.906	-0.013	-0.013	0.000	0.000	0.000	0.000
103	J	103	ASP	-1	-0.889	-0.946	24.473	0.163	0.163	0.000	0.000	0.000	0.000
104	J	104	THR	0	-0.010	-0.018	23.284	-0.008	-0.008	0.000	0.000	0.000	0.000
105	J	105	LEU	0	-0.033	-0.029	25.246	-0.010	-0.010	0.000	0.000	0.000	0.000
106	J	106	VAL	0	0.024	0.026	20.380	0.004	0.004	0.000	0.000	0.000	0.000
107	J	107	LEU	0	-0.067	-0.055	23.375	-0.020	-0.020	0.000	0.000	0.000	0.000
108	J	108	ALA	0	-0.018	-0.018	22.992	-0.018	-0.018	0.000	0.000	0.000	0.000
109	J	109	ASN	0	-0.036	-0.019	15.920	0.032	0.032	0.000	0.000	0.000	0.000
110	J	110	ILE	0	0.026	0.010	16.493	-0.004	-0.004	0.000	0.000	0.000	0.000
111	J	111	ASP	-1	-0.729	-0.831	12.594	0.140	0.140	0.000	0.000	0.000	0.000
112	J	112	ASP	-1	-0.863	-0.918	12.220	0.199	0.199	0.000	0.000	0.000	0.000
113	J	113	LEU	0	0.010	0.000	14.046	0.033	0.033	0.000	0.000	0.000	0.000
114	J	114	PHE	0	-0.081	-0.041	8.479	0.111	0.111	0.000	0.000	0.000	0.000
115	J	115	GLU	-1	-0.983	-0.993	9.306	0.251	0.251	0.000	0.000	0.000	0.000
116	J	116	ARG	1	0.875	0.951	11.600	-0.312	-0.312	0.000	0.000	0.000	0.000
117	J	117	GLU	-1	-0.970	-0.995	11.520	0.775	0.775	0.000	0.000	0.000	0.000
118	J	118	GLU	-1	-0.818	-0.899	12.997	0.870	0.870	0.000	0.000	0.000	0.000
119	J	119	LEU	0	-0.042	-0.009	14.720	-0.107	-0.107	0.000	0.000	0.000	0.000
120	J	120	SER	0	0.030	0.023	16.306	-0.083	-0.083	0.000	0.000	0.000	0.000
121	J	121	ALA	0	0.049	-0.006	18.185	0.035	0.035	0.000	0.000	0.000	0.000
122	J	122	ALA	0	-0.007	0.019	20.891	-0.022	-0.022	0.000	0.000	0.000	0.000
123	J	123	PRO	0	0.047	0.011	24.042	0.007	0.007	0.000	0.000	0.000	0.000
124	J	124	ASP	-1	-0.852	-0.939	27.523	0.169	0.169	0.000	0.000	0.000	0.000
125	J	125	PRO	0	-0.129	-0.073	29.977	-0.010	-0.010	0.000	0.000	0.000	0.000
126	J	126	GLY	0	-0.016	0.014	33.151	-0.009	-0.009	0.000	0.000	0.000	0.000
127	J	127	TRP	0	0.036	0.018	33.219	-0.015	-0.015	0.000	0.000	0.000	0.000
128	J	128	PRO	0	-0.030	-0.025	31.385	0.011	0.011	0.000	0.000	0.000	0.000
129	J	129	ASP	-1	-0.897	-0.940	30.546	0.163	0.163	0.000	0.000	0.000	0.000
130	J	130	CYS	0	-0.098	-0.035	28.802	0.008	0.008	0.000	0.000	0.000	0.000
131	J	131	PHE	0	-0.030	-0.014	22.834	-0.007	-0.007	0.000	0.000	0.000	0.000
132	J	132	ASN	0	0.034	-0.004	25.918	0.002	0.002	0.000	0.000	0.000	0.000
133	J	133	SER	0	-0.048	-0.034	23.126	0.013	0.013	0.000	0.000	0.000	0.000
134	J	134	GLY	0	0.025	0.021	22.912	0.014	0.014	0.000	0.000	0.000	0.000
135	J	135	VAL	0	-0.024	-0.029	18.973	0.008	0.008	0.000	0.000	0.000	0.000
136	J	136	PHE	0	-0.017	-0.001	16.680	-0.029	-0.029	0.000	0.000	0.000	0.000
137	J	137	VAL	0	-0.042	-0.011	12.281	0.047	0.047	0.000	0.000	0.000	0.000
138	J	138	TYR	0	0.005	-0.051	13.115	-0.045	-0.045	0.000	0.000	0.000	0.000
139	J	139	GLN	0	0.043	0.006	8.775	-0.002	-0.002	0.000	0.000	0.000	0.000
140	J	140	PRO	0	-0.038	0.009	8.011	-0.273	-0.273	0.000	0.000	0.000	0.000
141	J	141	SER	0	0.050	0.009	10.033	0.109	0.109	0.000	0.000	0.000	0.000
142	J	142	VAL	0	0.088	0.042	12.458	-0.100	-0.100	0.000	0.000	0.000	0.000
143	J	143	GLU	-1	-0.946	-0.960	14.908	0.483	0.483	0.000	0.000	0.000	0.000
144	J	144	THR	0	0.034	0.006	15.513	-0.075	-0.075	0.000	0.000	0.000	0.000
145	J	145	TYR	0	0.022	0.006	16.306	-0.057	-0.057	0.000	0.000	0.000	0.000
146	J	146	ASN	0	-0.002	-0.016	18.006	-0.071	-0.071	0.000	0.000	0.000	0.000
147	J	147	GLN	0	-0.076	-0.021	19.781	-0.055	-0.055	0.000	0.000	0.000	0.000
148	J	148	LEU	0	0.001	0.003	19.120	-0.043	-0.043	0.000	0.000	0.000	0.000
149	J	149	LEU	0	0.011	0.009	21.728	-0.034	-0.034	0.000	0.000	0.000	0.000
150	J	150	HIS	0	-0.022	0.002	24.135	-0.022	-0.022	0.000	0.000	0.000	0.000
151	J	151	VAL	0	0.006	0.005	25.085	-0.022	-0.022	0.000	0.000	0.000	0.000
152	J	152	ALA	0	-0.001	0.001	26.366	-0.020	-0.020	0.000	0.000	0.000	0.000
153	J	153	SER	0	0.021	-0.001	28.233	-0.024	-0.024	0.000	0.000	0.000	0.000
154	J	154	GLU	-1	-0.940	-0.978	30.246	0.147	0.147	0.000	0.000	0.000	0.000
155	J	155	GLN	0	-0.071	-0.056	30.849	-0.005	-0.005	0.000	0.000	0.000	0.000
156	J	156	GLY	0	-0.023	0.008	30.970	-0.007	-0.007	0.000	0.000	0.000	0.000
157	J	157	SER	0	-0.042	-0.032	29.858	0.006	0.006	0.000	0.000	0.000	0.000
158	J	158	PHE	0	-0.009	-0.009	30.890	-0.012	-0.012	0.000	0.000	0.000	0.000
159	J	159	ASP	-1	-0.829	-0.938	31.236	0.180	0.180	0.000	0.000	0.000	0.000
160	J	160	GLY	0	-0.050	-0.013	33.262	-0.004	-0.004	0.000	0.000	0.000	0.000
161	J	161	GLY	0	0.016	0.023	29.929	-0.001	-0.001	0.000	0.000	0.000	0.000
162	J	162	ASP	-1	-0.803	-0.894	24.200	0.283	0.283	0.000	0.000	0.000	0.000
163	J	163	GLN	0	0.062	0.048	25.676	0.027	0.027	0.000	0.000	0.000	0.000
164	J	164	GLY	0	0.082	0.051	27.000	0.005	0.005	0.000	0.000	0.000	0.000
165	J	165	LEU	0	-0.031	-0.006	24.947	-0.001	-0.001	0.000	0.000	0.000	0.000
166	J	166	LEU	0	-0.024	-0.026	20.922	0.011	0.011	0.000	0.000	0.000	0.000
167	J	167	ASN	0	-0.007	-0.016	24.148	0.019	0.019	0.000	0.000	0.000	0.000
168	J	168	THR	0	-0.039	-0.021	26.767	-0.015	-0.015	0.000	0.000	0.000	0.000
169	J	169	PHE	0	-0.024	-0.020	20.797	-0.005	-0.005	0.000	0.000	0.000	0.000
170	J	170	PHE	0	-0.021	0.010	18.372	0.000	0.000	0.000	0.000	0.000	0.000
171	J	171	ASN	0	0.014	0.004	23.601	0.004	0.004	0.000	0.000	0.000	0.000
172	J	172	SER	0	-0.004	-0.018	24.053	-0.012	-0.012	0.000	0.000	0.000	0.000
173	J	173	TRP	0	-0.053	-0.030	21.767	-0.019	-0.019	0.000	0.000	0.000	0.000
174	J	174	ALA	0	0.042	0.028	24.492	-0.008	-0.008	0.000	0.000	0.000	0.000
175	J	175	THR	0	-0.032	-0.015	27.867	-0.008	-0.008	0.000	0.000	0.000	0.000
176	J	176	THR	0	-0.028	-0.020	23.285	-0.012	-0.012	0.000	0.000	0.000	0.000
177	J	177	ASP	-1	-0.832	-0.912	19.664	0.341	0.341	0.000	0.000	0.000	0.000
178	J	178	ILE	0	0.070	0.037	22.346	0.015	0.015	0.000	0.000	0.000	0.000
179	J	179	ARG	1	0.888	0.937	17.891	-0.291	-0.291	0.000	0.000	0.000	0.000
180	J	180	LYS	1	0.904	0.971	17.041	-0.465	-0.465	0.000	0.000	0.000	0.000
181	J	181	HIS	0	-0.030	-0.006	19.810	0.000	0.000	0.000	0.000	0.000	0.000
182	J	182	LEU	0	-0.065	-0.016	17.487	-0.022	-0.022	0.000	0.000	0.000	0.000
183	J	183	PRO	0	-0.009	-0.012	21.348	-0.019	-0.019	0.000	0.000	0.000	0.000
184	J	184	PHE	0	0.095	0.026	24.047	0.001	0.001	0.000	0.000	0.000	0.000
185	J	185	ILE	0	-0.037	-0.009	24.395	0.000	0.000	0.000	0.000	0.000	0.000
186	J	186	TYR	0	0.006	-0.020	18.785	-0.014	-0.014	0.000	0.000	0.000	0.000
187	J	187	ASN	0	0.022	0.011	22.401	0.040	0.040	0.000	0.000	0.000	0.000
188	J	188	LEU	0	-0.053	-0.008	24.726	-0.013	-0.013	0.000	0.000	0.000	0.000
189	J	189	SER	0	0.104	0.039	28.427	-0.007	-0.007	0.000	0.000	0.000	0.000
190	J	190	SER	0	0.039	-0.001	30.828	-0.007	-0.007	0.000	0.000	0.000	0.000
191	J	191	ILE	0	0.032	0.011	33.619	-0.009	-0.009	0.000	0.000	0.000	0.000
192	J	192	SER	0	0.092	0.035	33.542	-0.009	-0.009	0.000	0.000	0.000	0.000
193	J	193	ILE	0	-0.048	-0.012	33.220	-0.005	-0.005	0.000	0.000	0.000	0.000
194	J	194	TYR	0	-0.023	-0.034	35.981	-0.008	-0.008	0.000	0.000	0.000	0.000
195	J	195	SER	0	-0.120	-0.050	38.164	-0.006	-0.006	0.000	0.000	0.000	0.000
196	J	196	TYR	0	0.055	0.027	37.119	-0.004	-0.004	0.000	0.000	0.000	0.000
197	J	197	LEU	0	0.029	0.018	38.726	-0.001	-0.001	0.000	0.000	0.000	0.000
198	J	198	PRO	0	-0.057	-0.023	39.586	-0.001	-0.001	0.000	0.000	0.000	0.000
199	J	199	ALA	0	0.083	0.045	35.911	-0.002	-0.002	0.000	0.000	0.000	0.000
200	J	200	PHE	0	-0.003	0.050	32.956	0.001	0.001	0.000	0.000	0.000	0.000
201	J	201	LYS	1	0.911	0.948	35.676	-0.053	-0.053	0.000	0.000	0.000	0.000
202	J	202	ALA	0	-0.041	0.004	36.839	-0.004	-0.004	0.000	0.000	0.000	0.000
203	J	203	PHE	0	0.020	-0.013	31.702	-0.003	-0.003	0.000	0.000	0.000	0.000
204	J	204	GLY	0	-0.010	-0.032	31.386	0.005	0.005	0.000	0.000	0.000	0.000
205	J	205	ALA	0	-0.038	-0.016	31.534	0.002	0.002	0.000	0.000	0.000	0.000
206	J	206	ASN	0	-0.029	-0.027	27.795	-0.001	-0.001	0.000	0.000	0.000	0.000
207	J	207	ALA	0	-0.038	-0.013	26.894	0.007	0.007	0.000	0.000	0.000	0.000
208	J	208	LYS	1	0.946	0.988	21.347	-0.112	-0.112	0.000	0.000	0.000	0.000
209	J	209	VAL	0	0.016	0.023	21.058	-0.003	-0.003	0.000	0.000	0.000	0.000
210	J	210	VAL	0	-0.072	-0.028	24.354	-0.004	-0.004	0.000	0.000	0.000	0.000
211	J	211	HIS	0	0.058	0.026	26.630	0.003	0.003	0.000	0.000	0.000	0.000
212	J	212	PHE	0	-0.042	-0.027	28.115	-0.013	-0.013	0.000	0.000	0.000	0.000
213	J	213	LEU	0	0.017	0.018	30.472	0.000	0.000	0.000	0.000	0.000	0.000
214	J	214	GLY	0	0.009	-0.012	32.010	-0.009	-0.009	0.000	0.000	0.000	0.000
215	J	215	GLN	0	-0.025	-0.021	35.371	0.006	0.006	0.000	0.000	0.000	0.000
216	J	216	THR	0	-0.041	-0.012	37.161	0.001	0.001	0.000	0.000	0.000	0.000
217	J	217	LYS	1	0.944	0.987	30.883	-0.140	-0.140	0.000	0.000	0.000	0.000
218	J	218	PRO	0	0.059	0.026	31.096	-0.009	-0.009	0.000	0.000	0.000	0.000
219	J	219	TRP	0	0.018	0.001	28.877	-0.009	-0.009	0.000	0.000	0.000	0.000
220	J	220	ASN	0	-0.052	-0.024	34.466	-0.006	-0.006	0.000	0.000	0.000	0.000
221	J	221	TYR	0	-0.044	-0.011	37.481	-0.006	-0.006	0.000	0.000	0.000	0.000
222	J	222	THR	0	-0.012	-0.019	39.366	-0.001	-0.001	0.000	0.000	0.000	0.000
223	J	223	TYR	0	0.024	0.015	38.267	0.000	0.000	0.000	0.000	0.000	0.000
224	J	224	ASP	-1	-0.843	-0.909	40.862	0.024	0.024	0.000	0.000	0.000	0.000
225	J	225	THR	0	0.019	-0.013	40.982	-0.001	-0.001	0.000	0.000	0.000	0.000
226	J	226	LYS	1	0.935	0.975	41.955	-0.014	-0.014	0.000	0.000	0.000	0.000
227	J	227	THR	0	-0.062	-0.040	44.931	-0.001	-0.001	0.000	0.000	0.000	0.000
228	J	228	LYS	1	0.922	0.972	37.643	-0.022	-0.022	0.000	0.000	0.000	0.000
229	J	229	SER	0	-0.030	-0.015	40.201	0.002	0.002	0.000	0.000	0.000	0.000
230	J	230	VAL	0	0.018	0.013	38.220	-0.001	-0.001	0.000	0.000	0.000	0.000
231	J	231	ARG	1	0.936	0.992	41.389	-0.041	-0.041	0.000	0.000	0.000	0.000
232	J	232	SER	0	-0.003	-0.010	43.602	0.003	0.003	0.000	0.000	0.000	0.000
233	J	241	HIS	0	0.108	0.056	35.394	0.001	0.001	0.000	0.000	0.000	0.000
234	J	242	PRO	0	0.009	-0.012	36.025	0.001	0.001	0.000	0.000	0.000	0.000
235	J	243	GLN	0	-0.003	0.000	35.128	-0.004	-0.004	0.000	0.000	0.000	0.000
236	J	244	PHE	0	0.043	0.020	31.200	-0.002	-0.002	0.000	0.000	0.000	0.000
237	J	245	LEU	0	0.029	0.019	32.958	0.000	0.000	0.000	0.000	0.000	0.000
238	J	246	ASN	0	0.029	-0.002	34.986	-0.001	-0.001	0.000	0.000	0.000	0.000
239	J	247	VAL	0	0.011	0.025	29.800	-0.004	-0.004	0.000	0.000	0.000	0.000
240	J	248	TRP	0	0.037	0.009	28.517	-0.007	-0.007	0.000	0.000	0.000	0.000
241	J	249	TRP	0	-0.034	-0.025	31.458	-0.004	-0.004	0.000	0.000	0.000	0.000
242	J	250	ASP	-1	-0.970	-0.974	32.877	0.025	0.025	0.000	0.000	0.000	0.000
243	J	251	ILE	0	0.061	0.030	26.835	-0.005	-0.005	0.000	0.000	0.000	0.000
244	J	252	PHE	0	-0.008	-0.009	30.183	-0.005	-0.005	0.000	0.000	0.000	0.000
245	J	253	THR	0	-0.024	-0.023	31.351	-0.004	-0.004	0.000	0.000	0.000	0.000
246	J	254	THR	0	-0.043	-0.023	30.891	-0.006	-0.006	0.000	0.000	0.000	0.000
247	J	255	SER	0	-0.041	-0.037	27.186	-0.009	-0.009	0.000	0.000	0.000	0.000
248	J	256	VAL	0	-0.045	-0.004	27.450	-0.001	-0.001	0.000	0.000	0.000	0.000
249	J	257	VAL	0	-0.074	-0.031	29.621	-0.003	-0.003	0.000	0.000	0.000	0.000
250	J	258	PRO	0	-0.040	-0.009	31.389	-0.002	-0.002	0.000	0.000	0.000	0.000
251	J	259	LEU	0	-0.021	0.002	25.849	-0.002	-0.002	0.000	0.000	0.000	0.000

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