FMO DATABASE

FMODB ID: 3J38L

Calculation Name: 2NXO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2NXO

Chain ID: A

ChEMBL ID:

UniProt ID: Q9L0T8

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	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	277
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3882756.227537
FMO2-HF: Nuclear repulsion	3775379.875213
FMO2-HF: Total energy	-107376.352324
FMO2-MP2: Total energy	-107692.009599

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:5:THR)

Summations of interaction energy for fragment #1(A:5: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.
-6.944	-4.018	0.329	-1.28	-1.975	-0.009

Interaction energy analysis for fragmet #1(A:5:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.035 / q_NPA : -0.033

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	7	PRO	0	-0.001	0.021	2.809	-4.677	-2.057	0.332	-1.266	-1.686	-0.009
4	A	8	ARG	1	0.802	0.865	4.698	2.869	3.010	-0.001	-0.005	-0.135	0.000
5	A	9	VAL	0	-0.031	-0.006	6.636	0.242	0.242	0.000	0.000	0.000	0.000
6	A	10	GLY	0	0.043	0.024	10.087	0.142	0.142	0.000	0.000	0.000	0.000
7	A	11	HIS	0	-0.064	-0.062	13.350	-0.011	-0.011	0.000	0.000	0.000	0.000
8	A	12	ILE	0	0.035	0.003	16.321	0.026	0.026	0.000	0.000	0.000	0.000
9	A	13	GLN	0	-0.047	-0.043	19.916	0.006	0.006	0.000	0.000	0.000	0.000
10	A	14	PHE	0	-0.048	-0.017	21.246	0.017	0.017	0.000	0.000	0.000	0.000
11	A	15	LEU	0	0.050	0.020	24.090	-0.012	-0.012	0.000	0.000	0.000	0.000
12	A	16	ASN	0	0.015	0.010	24.704	-0.010	-0.010	0.000	0.000	0.000	0.000
13	A	17	CYS	0	-0.027	-0.003	20.978	-0.014	-0.014	0.000	0.000	0.000	0.000
14	A	18	LEU	0	0.021	0.019	21.691	-0.016	-0.016	0.000	0.000	0.000	0.000
15	A	19	PRO	0	0.045	0.027	23.094	0.002	0.002	0.000	0.000	0.000	0.000
16	A	20	LEU	0	0.035	0.020	19.256	0.006	0.006	0.000	0.000	0.000	0.000
17	A	21	TYR	0	0.010	-0.003	16.219	-0.016	-0.016	0.000	0.000	0.000	0.000
18	A	22	TRP	0	-0.015	-0.018	19.543	0.019	0.019	0.000	0.000	0.000	0.000
19	A	23	GLY	0	0.024	0.007	21.513	0.023	0.023	0.000	0.000	0.000	0.000
20	A	24	LEU	0	-0.048	-0.023	14.999	0.012	0.012	0.000	0.000	0.000	0.000
21	A	25	ALA	0	-0.018	-0.016	16.924	0.022	0.022	0.000	0.000	0.000	0.000
22	A	26	ARG	1	0.829	0.907	18.553	0.050	0.050	0.000	0.000	0.000	0.000
23	A	27	THR	0	-0.018	-0.016	17.805	0.023	0.023	0.000	0.000	0.000	0.000
24	A	28	GLY	0	-0.019	-0.001	16.604	0.029	0.029	0.000	0.000	0.000	0.000
25	A	29	THR	0	0.014	0.010	13.547	0.063	0.063	0.000	0.000	0.000	0.000
26	A	30	LEU	0	0.031	0.021	12.258	-0.073	-0.073	0.000	0.000	0.000	0.000
27	A	31	LEU	0	-0.021	0.000	10.863	-0.065	-0.065	0.000	0.000	0.000	0.000
28	A	32	ASP	-1	-0.837	-0.897	8.287	0.363	0.363	0.000	0.000	0.000	0.000
29	A	33	PHE	0	-0.036	-0.038	7.368	-0.470	-0.470	0.000	0.000	0.000	0.000
30	A	34	GLU	-1	-0.946	-0.947	4.676	-0.171	-0.066	-0.001	-0.004	-0.100	0.000
31	A	35	LEU	0	-0.032	-0.032	6.770	-0.140	-0.140	0.000	0.000	0.000	0.000
32	A	36	THR	0	0.026	0.024	10.306	0.126	0.126	0.000	0.000	0.000	0.000
33	A	37	LYS	1	0.872	0.942	12.549	0.217	0.217	0.000	0.000	0.000	0.000
34	A	38	ASP	-1	-0.758	-0.877	16.303	-0.296	-0.296	0.000	0.000	0.000	0.000
35	A	39	THR	0	-0.027	-0.025	18.867	0.002	0.002	0.000	0.000	0.000	0.000
36	A	40	PRO	0	0.012	-0.012	20.696	-0.027	-0.027	0.000	0.000	0.000	0.000
37	A	41	GLU	-1	-0.800	-0.871	21.293	-0.256	-0.256	0.000	0.000	0.000	0.000
38	A	42	LYS	1	0.880	0.938	19.296	0.229	0.229	0.000	0.000	0.000	0.000
39	A	43	LEU	0	-0.024	-0.003	15.308	-0.044	-0.044	0.000	0.000	0.000	0.000
40	A	44	SER	0	0.043	0.014	16.718	-0.064	-0.064	0.000	0.000	0.000	0.000
41	A	45	GLU	-1	-0.928	-0.960	18.560	-0.349	-0.349	0.000	0.000	0.000	0.000
42	A	46	GLN	0	-0.038	-0.024	14.068	-0.072	-0.072	0.000	0.000	0.000	0.000
43	A	47	LEU	0	-0.002	0.020	12.853	-0.093	-0.093	0.000	0.000	0.000	0.000
44	A	48	VAL	0	0.016	0.012	14.921	-0.069	-0.069	0.000	0.000	0.000	0.000
45	A	49	ARG	1	0.797	0.882	15.915	0.460	0.460	0.000	0.000	0.000	0.000
46	A	50	GLY	0	0.017	0.018	12.885	0.006	0.006	0.000	0.000	0.000	0.000
47	A	51	ASP	-1	-0.855	-0.907	11.039	-0.799	-0.799	0.000	0.000	0.000	0.000
48	A	52	LEU	0	-0.038	-0.027	9.527	-0.101	-0.101	0.000	0.000	0.000	0.000
49	A	53	ASP	-1	-0.803	-0.875	6.320	-3.346	-3.346	0.000	0.000	0.000	0.000
50	A	54	ILE	0	-0.001	-0.021	9.745	0.229	0.229	0.000	0.000	0.000	0.000
51	A	55	GLY	0	0.031	0.019	11.962	-0.021	-0.021	0.000	0.000	0.000	0.000
52	A	56	PRO	0	-0.043	0.009	14.652	0.034	0.034	0.000	0.000	0.000	0.000
53	A	57	VAL	0	0.023	0.007	18.189	-0.015	-0.015	0.000	0.000	0.000	0.000
54	A	58	THR	0	-0.013	0.010	20.496	0.041	0.041	0.000	0.000	0.000	0.000
55	A	59	LEU	0	0.061	0.004	24.078	-0.015	-0.015	0.000	0.000	0.000	0.000
56	A	60	VAL	0	-0.006	-0.004	26.334	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	61	GLU	-1	-0.802	-0.901	23.351	-0.284	-0.284	0.000	0.000	0.000	0.000
58	A	62	PHE	0	0.009	0.000	20.870	-0.014	-0.014	0.000	0.000	0.000	0.000
59	A	63	LEU	0	-0.012	-0.017	23.667	-0.009	-0.009	0.000	0.000	0.000	0.000
60	A	64	LYS	1	0.816	0.899	26.013	0.264	0.264	0.000	0.000	0.000	0.000
61	A	65	ASN	0	-0.027	-0.017	21.580	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	66	ALA	0	0.013	0.023	22.250	-0.040	-0.040	0.000	0.000	0.000	0.000
63	A	67	ASP	-1	-0.943	-0.973	23.454	-0.337	-0.337	0.000	0.000	0.000	0.000
64	A	68	ASP	-1	-0.917	-0.954	19.029	-0.509	-0.509	0.000	0.000	0.000	0.000
65	A	69	LEU	0	-0.057	-0.020	17.478	-0.102	-0.102	0.000	0.000	0.000	0.000
66	A	70	VAL	0	-0.014	0.002	16.878	0.062	0.062	0.000	0.000	0.000	0.000
67	A	71	ALA	0	0.015	0.002	18.444	-0.049	-0.049	0.000	0.000	0.000	0.000
68	A	72	PHE	0	-0.007	-0.023	14.031	0.010	0.010	0.000	0.000	0.000	0.000
69	A	73	PRO	0	-0.008	0.008	20.178	0.026	0.026	0.000	0.000	0.000	0.000
70	A	74	ASP	-1	-0.880	-0.950	22.644	-0.231	-0.231	0.000	0.000	0.000	0.000
71	A	75	ILE	0	-0.014	-0.004	20.067	0.020	0.020	0.000	0.000	0.000	0.000
72	A	76	ALA	0	-0.044	-0.011	23.066	-0.031	-0.031	0.000	0.000	0.000	0.000
73	A	77	VAL	0	0.001	0.019	23.406	0.017	0.017	0.000	0.000	0.000	0.000
74	A	78	GLY	0	0.006	-0.005	26.129	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	79	CYS	0	-0.054	-0.003	29.811	0.005	0.005	0.000	0.000	0.000	0.000
76	A	80	ASP	-1	-0.752	-0.884	33.349	-0.121	-0.121	0.000	0.000	0.000	0.000
77	A	81	GLY	0	-0.002	0.018	36.791	0.008	0.008	0.000	0.000	0.000	0.000
78	A	82	PRO	0	-0.007	-0.007	37.552	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	83	VAL	0	-0.020	-0.010	31.802	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	84	MET	0	-0.052	-0.026	33.630	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	85	SER	0	0.001	0.020	30.841	0.004	0.004	0.000	0.000	0.000	0.000
82	A	86	CYS	0	-0.067	-0.023	31.373	-0.014	-0.014	0.000	0.000	0.000	0.000
83	A	87	VAL	0	-0.012	-0.003	33.782	0.004	0.004	0.000	0.000	0.000	0.000
84	A	88	ILE	0	0.066	0.032	37.103	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	89	VAL	0	-0.018	0.011	39.934	0.004	0.004	0.000	0.000	0.000	0.000
86	A	90	SER	0	0.022	-0.038	41.863	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	91	GLN	0	0.015	0.015	45.253	0.003	0.003	0.000	0.000	0.000	0.000
88	A	92	VAL	0	-0.055	-0.021	48.524	0.004	0.004	0.000	0.000	0.000	0.000
89	A	93	PRO	0	0.005	0.012	48.889	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	94	LEU	0	0.045	0.016	44.471	0.000	0.000	0.000	0.000	0.000	0.000
91	A	95	ASP	-1	-0.791	-0.890	48.083	-0.068	-0.068	0.000	0.000	0.000	0.000
92	A	96	ARG	1	0.791	0.881	51.005	0.060	0.060	0.000	0.000	0.000	0.000
93	A	97	LEU	0	-0.026	-0.004	45.725	0.001	0.001	0.000	0.000	0.000	0.000
94	A	98	ASP	-1	-0.869	-0.934	47.887	-0.081	-0.081	0.000	0.000	0.000	0.000
95	A	99	GLY	0	0.032	0.026	49.431	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	100	ALA	0	-0.103	-0.033	47.951	0.002	0.002	0.000	0.000	0.000	0.000
97	A	101	ARG	1	0.900	0.951	42.537	0.079	0.079	0.000	0.000	0.000	0.000
98	A	102	VAL	0	0.016	0.013	40.177	0.002	0.002	0.000	0.000	0.000	0.000
99	A	103	ALA	0	-0.017	-0.023	38.038	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	104	LEU	0	-0.046	-0.022	34.665	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	105	GLY	0	0.055	0.021	32.535	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	106	SER	0	0.000	-0.022	28.254	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	107	THR	0	-0.020	-0.006	26.086	-0.012	-0.012	0.000	0.000	0.000	0.000
104	A	108	SER	0	-0.031	-0.014	26.220	-0.025	-0.025	0.000	0.000	0.000	0.000
105	A	109	ARG	1	0.853	0.903	25.194	0.251	0.251	0.000	0.000	0.000	0.000
106	A	110	THR	0	-0.002	0.001	27.320	0.005	0.005	0.000	0.000	0.000	0.000
107	A	111	SER	0	0.022	-0.015	29.953	0.006	0.006	0.000	0.000	0.000	0.000
108	A	112	VAL	0	0.016	0.027	31.396	0.010	0.010	0.000	0.000	0.000	0.000
109	A	113	ARG	1	0.942	0.980	33.005	0.165	0.165	0.000	0.000	0.000	0.000
110	A	114	LEU	0	-0.007	-0.008	34.219	0.009	0.009	0.000	0.000	0.000	0.000
111	A	115	ALA	0	0.045	0.006	36.064	0.008	0.008	0.000	0.000	0.000	0.000
112	A	116	GLN	0	-0.003	0.011	37.023	0.000	0.000	0.000	0.000	0.000	0.000
113	A	117	LEU	0	-0.061	-0.022	38.117	0.005	0.005	0.000	0.000	0.000	0.000
114	A	118	LEU	0	-0.008	-0.003	39.269	0.005	0.005	0.000	0.000	0.000	0.000
115	A	119	LEU	0	0.000	0.006	41.186	0.006	0.006	0.000	0.000	0.000	0.000
116	A	120	SER	0	-0.014	-0.017	42.894	0.004	0.004	0.000	0.000	0.000	0.000
117	A	121	GLU	-1	-0.964	-0.974	43.617	-0.102	-0.102	0.000	0.000	0.000	0.000
118	A	122	ARG	1	0.785	0.889	44.148	0.095	0.095	0.000	0.000	0.000	0.000
119	A	123	PHE	0	-0.051	-0.034	45.279	0.005	0.005	0.000	0.000	0.000	0.000
120	A	124	GLY	0	-0.015	0.018	48.645	0.003	0.003	0.000	0.000	0.000	0.000
121	A	125	VAL	0	-0.035	0.003	46.791	0.003	0.003	0.000	0.000	0.000	0.000
122	A	126	GLN	0	-0.052	-0.049	45.971	-0.009	-0.009	0.000	0.000	0.000	0.000
123	A	127	PRO	0	-0.009	0.001	43.458	0.002	0.002	0.000	0.000	0.000	0.000
124	A	128	ASP	-1	-0.932	-0.941	44.455	-0.092	-0.092	0.000	0.000	0.000	0.000
125	A	129	TYR	0	0.013	-0.013	38.963	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	130	TYR	0	0.032	-0.012	38.466	0.001	0.001	0.000	0.000	0.000	0.000
127	A	131	THR	0	-0.007	0.006	31.903	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	132	CYS	0	-0.035	-0.019	34.155	0.005	0.005	0.000	0.000	0.000	0.000
129	A	133	PRO	0	0.013	0.013	31.146	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	134	PRO	0	-0.013	-0.014	29.749	0.006	0.006	0.000	0.000	0.000	0.000
131	A	135	ASP	-1	-0.858	-0.950	32.978	-0.081	-0.081	0.000	0.000	0.000	0.000
132	A	136	LEU	0	-0.021	-0.021	35.658	0.004	0.004	0.000	0.000	0.000	0.000
133	A	137	SER	0	0.019	-0.007	38.778	0.006	0.006	0.000	0.000	0.000	0.000
134	A	138	LEU	0	-0.093	-0.021	37.550	0.003	0.003	0.000	0.000	0.000	0.000
135	A	139	MET	0	0.093	0.168	39.048	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	140	MET	0	-0.258	-0.122	37.350	-0.008	-0.008	0.000	0.000	0.000	0.000
137	A	141	GLN	0	0.087	-0.002	39.282	0.004	0.004	0.000	0.000	0.000	0.000
138	A	142	GLU	-1	-0.851	-0.934	43.184	-0.073	-0.073	0.000	0.000	0.000	0.000
139	A	143	ALA	0	-0.057	-0.047	45.360	0.003	0.003	0.000	0.000	0.000	0.000
140	A	144	ASP	-1	-0.637	-0.891	42.503	-0.102	-0.102	0.000	0.000	0.000	0.000
141	A	145	ALA	0	-0.194	-0.012	42.697	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	146	ALA	0	0.064	0.011	38.121	0.001	0.001	0.000	0.000	0.000	0.000
143	A	147	VAL	0	0.020	0.019	34.555	0.000	0.000	0.000	0.000	0.000	0.000
144	A	148	LEU	0	-0.004	-0.012	33.096	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	149	ILE	0	-0.053	-0.041	27.333	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	150	GLY	0	0.004	0.001	28.352	0.003	0.003	0.000	0.000	0.000	0.000
147	A	151	ASP	-1	-0.712	-0.878	27.375	-0.140	-0.140	0.000	0.000	0.000	0.000
148	A	152	ALA	0	0.005	0.012	30.460	0.011	0.011	0.000	0.000	0.000	0.000
149	A	153	ALA	0	0.016	0.018	32.535	0.009	0.009	0.000	0.000	0.000	0.000
150	A	154	LEU	0	0.022	0.009	31.975	0.006	0.006	0.000	0.000	0.000	0.000
151	A	155	ARG	1	0.872	0.927	34.533	0.078	0.078	0.000	0.000	0.000	0.000
152	A	156	ALA	0	0.013	0.007	36.364	0.007	0.007	0.000	0.000	0.000	0.000
153	A	157	ASN	0	-0.075	-0.039	37.559	0.010	0.010	0.000	0.000	0.000	0.000
154	A	158	MET	0	-0.021	-0.005	37.518	0.005	0.005	0.000	0.000	0.000	0.000
155	A	159	ILE	0	-0.013	-0.009	37.715	0.006	0.006	0.000	0.000	0.000	0.000
156	A	160	ASP	-1	-0.783	-0.882	39.012	-0.066	-0.066	0.000	0.000	0.000	0.000
157	A	161	GLY	0	0.045	0.035	41.804	0.003	0.003	0.000	0.000	0.000	0.000
158	A	162	PRO	0	0.001	-0.013	43.124	0.003	0.003	0.000	0.000	0.000	0.000
159	A	163	ARG	1	0.752	0.887	41.412	0.059	0.059	0.000	0.000	0.000	0.000
160	A	164	TYR	0	-0.048	-0.034	43.704	0.004	0.004	0.000	0.000	0.000	0.000
161	A	165	GLY	0	-0.008	0.008	48.016	0.000	0.000	0.000	0.000	0.000	0.000
162	A	166	LEU	0	-0.043	-0.007	44.087	0.000	0.000	0.000	0.000	0.000	0.000
163	A	167	ASP	-1	-0.850	-0.908	46.336	-0.069	-0.069	0.000	0.000	0.000	0.000
164	A	168	VAL	0	-0.023	-0.030	40.112	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	169	HIS	0	-0.037	-0.017	42.303	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	170	ASP	-1	-0.703	-0.865	37.766	-0.121	-0.121	0.000	0.000	0.000	0.000
167	A	171	LEU	0	0.029	-0.004	35.097	0.000	0.000	0.000	0.000	0.000	0.000
168	A	172	GLY	0	0.005	-0.011	36.538	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	173	ALA	0	-0.044	-0.023	37.070	0.002	0.002	0.000	0.000	0.000	0.000
170	A	174	LEU	0	0.045	0.022	40.720	0.001	0.001	0.000	0.000	0.000	0.000
171	A	175	TRP	0	-0.013	-0.009	37.206	0.002	0.002	0.000	0.000	0.000	0.000
172	A	176	LYS	1	0.837	0.913	39.854	0.110	0.110	0.000	0.000	0.000	0.000
173	A	177	GLU	-1	-0.915	-0.945	41.355	-0.085	-0.085	0.000	0.000	0.000	0.000
174	A	178	TRP	0	-0.023	-0.008	41.043	0.001	0.001	0.000	0.000	0.000	0.000
175	A	179	THR	0	-0.026	-0.028	40.134	0.000	0.000	0.000	0.000	0.000	0.000
176	A	180	GLY	0	-0.022	-0.006	43.253	0.000	0.000	0.000	0.000	0.000	0.000
177	A	181	LEU	0	-0.044	-0.019	38.144	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	182	PRO	0	0.007	0.014	34.714	0.001	0.001	0.000	0.000	0.000	0.000
179	A	183	PHE	0	-0.026	-0.031	31.434	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	184	VAL	0	0.030	0.014	27.318	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	185	PHE	0	0.023	-0.003	28.066	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	186	ALA	0	-0.043	-0.018	22.885	-0.012	-0.012	0.000	0.000	0.000	0.000
183	A	187	VAL	0	0.047	0.040	21.861	0.021	0.021	0.000	0.000	0.000	0.000
184	A	188	TRP	0	0.048	0.019	16.113	0.009	0.009	0.000	0.000	0.000	0.000
185	A	189	ALA	0	-0.025	-0.007	17.204	0.037	0.037	0.000	0.000	0.000	0.000
186	A	190	ALA	0	0.019	0.023	13.184	-0.080	-0.080	0.000	0.000	0.000	0.000
187	A	191	ARG	1	0.843	0.907	11.564	1.109	1.109	0.000	0.000	0.000	0.000
188	A	192	ARG	1	0.852	0.927	13.998	0.396	0.396	0.000	0.000	0.000	0.000
189	A	193	ASP	-1	-0.788	-0.882	12.938	-1.179	-1.179	0.000	0.000	0.000	0.000
190	A	194	TYR	0	0.012	-0.004	5.028	0.317	0.317	0.000	0.000	0.000	0.000
191	A	195	ALA	0	-0.012	-0.001	10.372	-0.113	-0.113	0.000	0.000	0.000	0.000
192	A	196	GLU	-1	-0.950	-0.986	12.786	-0.579	-0.579	0.000	0.000	0.000	0.000
193	A	197	ARG	1	0.818	0.910	6.216	2.864	2.864	0.000	0.000	0.000	0.000
194	A	198	GLU	-1	-0.890	-0.929	6.075	-3.230	-3.230	0.000	0.000	0.000	0.000
195	A	199	PRO	0	0.011	0.016	8.987	0.091	0.091	0.000	0.000	0.000	0.000
196	A	200	VAL	0	-0.036	-0.034	10.074	0.057	0.057	0.000	0.000	0.000	0.000
197	A	201	ILE	0	0.037	0.027	4.526	0.230	0.290	-0.001	-0.005	-0.054	0.000
198	A	202	THR	0	0.062	0.013	8.852	0.020	0.020	0.000	0.000	0.000	0.000
199	A	203	ARG	1	0.925	0.971	11.312	0.473	0.473	0.000	0.000	0.000	0.000
200	A	204	LYS	1	0.860	0.929	8.619	0.068	0.068	0.000	0.000	0.000	0.000
201	A	205	VAL	0	-0.030	-0.016	9.903	0.066	0.066	0.000	0.000	0.000	0.000
202	A	206	HIS	0	-0.043	-0.029	12.740	0.077	0.077	0.000	0.000	0.000	0.000
203	A	207	GLU	-1	-0.909	-0.977	16.094	-0.212	-0.212	0.000	0.000	0.000	0.000
204	A	208	ALA	0	-0.005	0.003	14.727	0.059	0.059	0.000	0.000	0.000	0.000
205	A	209	PHE	0	0.033	0.006	13.420	0.045	0.045	0.000	0.000	0.000	0.000
206	A	210	LEU	0	-0.044	-0.002	18.014	0.046	0.046	0.000	0.000	0.000	0.000
207	A	211	ALA	0	-0.013	0.000	19.667	0.030	0.030	0.000	0.000	0.000	0.000
208	A	212	SER	0	0.010	-0.002	18.639	0.015	0.015	0.000	0.000	0.000	0.000
209	A	213	ARG	1	0.827	0.904	20.829	0.226	0.226	0.000	0.000	0.000	0.000
210	A	214	ASN	0	-0.020	-0.014	23.170	0.007	0.007	0.000	0.000	0.000	0.000
211	A	215	LEU	0	0.047	0.038	23.243	0.012	0.012	0.000	0.000	0.000	0.000
212	A	216	SER	0	-0.098	-0.067	24.140	0.008	0.008	0.000	0.000	0.000	0.000
213	A	217	LEU	0	-0.033	-0.022	26.088	0.006	0.006	0.000	0.000	0.000	0.000
214	A	218	GLU	-1	-0.946	-0.965	28.307	-0.050	-0.050	0.000	0.000	0.000	0.000
215	A	219	GLU	-1	-0.801	-0.865	26.991	-0.021	-0.021	0.000	0.000	0.000	0.000
216	A	220	VAL	0	0.033	0.018	29.881	0.000	0.000	0.000	0.000	0.000	0.000
217	A	221	GLU	-1	-0.865	-0.945	30.876	-0.052	-0.052	0.000	0.000	0.000	0.000
218	A	222	LYS	1	0.853	0.910	29.836	0.024	0.024	0.000	0.000	0.000	0.000
219	A	223	VAL	0	-0.025	-0.004	26.564	0.002	0.002	0.000	0.000	0.000	0.000
220	A	224	ALA	0	-0.014	-0.001	29.066	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	225	GLU	-1	-0.800	-0.871	32.121	-0.015	-0.015	0.000	0.000	0.000	0.000
222	A	226	GLN	0	-0.060	-0.047	25.983	-0.005	-0.005	0.000	0.000	0.000	0.000
223	A	227	ALA	0	-0.010	-0.014	28.563	0.003	0.003	0.000	0.000	0.000	0.000
224	A	228	ALA	0	0.054	0.033	29.989	0.000	0.000	0.000	0.000	0.000	0.000
225	A	229	ARG	1	0.730	0.860	31.368	0.020	0.020	0.000	0.000	0.000	0.000
226	A	230	TRP	0	-0.095	-0.056	28.787	0.010	0.010	0.000	0.000	0.000	0.000
227	A	231	GLU	-1	-0.899	-0.936	28.906	-0.094	-0.094	0.000	0.000	0.000	0.000
228	A	232	ALA	0	-0.053	-0.030	32.584	0.006	0.006	0.000	0.000	0.000	0.000
229	A	233	PHE	0	-0.047	-0.025	32.392	0.002	0.002	0.000	0.000	0.000	0.000
230	A	234	ASP	-1	-0.785	-0.862	35.842	-0.052	-0.052	0.000	0.000	0.000	0.000
231	A	235	GLU	-1	-0.844	-0.955	35.649	-0.040	-0.040	0.000	0.000	0.000	0.000
232	A	236	ASP	-1	-0.905	-0.946	36.399	-0.049	-0.049	0.000	0.000	0.000	0.000
233	A	237	THR	0	-0.080	-0.066	36.293	-0.007	-0.007	0.000	0.000	0.000	0.000
234	A	238	LEU	0	-0.026	-0.002	31.240	-0.009	-0.009	0.000	0.000	0.000	0.000
235	A	239	ALA	0	0.039	0.019	33.360	-0.008	-0.008	0.000	0.000	0.000	0.000
236	A	240	LYS	1	0.943	0.982	34.765	0.069	0.069	0.000	0.000	0.000	0.000
237	A	241	TYR	0	0.011	-0.019	29.553	-0.010	-0.010	0.000	0.000	0.000	0.000
238	A	242	PHE	0	-0.015	-0.036	28.796	-0.010	-0.010	0.000	0.000	0.000	0.000
239	A	243	THR	0	-0.043	-0.028	31.083	-0.007	-0.007	0.000	0.000	0.000	0.000
240	A	244	THR	0	-0.087	-0.041	33.704	0.001	0.001	0.000	0.000	0.000	0.000
241	A	245	LEU	0	-0.070	-0.015	28.158	-0.009	-0.009	0.000	0.000	0.000	0.000
242	A	246	ASP	-1	-0.762	-0.848	30.792	-0.151	-0.151	0.000	0.000	0.000	0.000
243	A	247	PHE	0	-0.005	-0.034	22.787	-0.015	-0.015	0.000	0.000	0.000	0.000
244	A	248	ARG	1	0.829	0.890	26.317	0.121	0.121	0.000	0.000	0.000	0.000
245	A	249	PHE	0	-0.008	-0.018	25.044	-0.006	-0.006	0.000	0.000	0.000	0.000
246	A	250	GLY	0	0.113	0.065	27.382	-0.012	-0.012	0.000	0.000	0.000	0.000
247	A	251	ALA	0	-0.016	-0.019	30.023	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	252	PRO	0	0.042	0.013	32.978	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	253	GLN	0	0.045	0.025	30.392	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	254	LEU	0	-0.011	-0.005	28.613	-0.006	-0.006	0.000	0.000	0.000	0.000
251	A	255	GLU	-1	-0.933	-0.962	31.634	-0.136	-0.136	0.000	0.000	0.000	0.000
252	A	256	ALA	0	0.003	0.009	33.538	0.004	0.004	0.000	0.000	0.000	0.000
253	A	257	VAL	0	-0.016	-0.010	29.116	0.000	0.000	0.000	0.000	0.000	0.000
254	A	258	THR	0	-0.023	-0.014	32.307	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	259	GLU	-1	-0.733	-0.803	34.393	-0.130	-0.130	0.000	0.000	0.000	0.000
256	A	260	PHE	0	0.004	-0.010	31.827	0.004	0.004	0.000	0.000	0.000	0.000
257	A	261	ALA	0	0.002	-0.014	32.324	0.002	0.002	0.000	0.000	0.000	0.000
258	A	262	ARG	1	0.842	0.892	34.174	0.138	0.138	0.000	0.000	0.000	0.000
259	A	263	ARG	1	0.769	0.872	37.740	0.131	0.131	0.000	0.000	0.000	0.000
260	A	264	VAL	0	-0.024	-0.005	34.096	0.005	0.005	0.000	0.000	0.000	0.000
261	A	265	GLY	0	0.039	0.051	34.322	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	266	PRO	0	-0.001	-0.013	35.312	-0.004	-0.004	0.000	0.000	0.000	0.000
263	A	267	THR	0	-0.034	-0.015	37.746	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	268	THR	0	-0.039	-0.050	31.708	0.003	0.003	0.000	0.000	0.000	0.000
265	A	269	GLY	0	-0.015	-0.001	31.705	-0.010	-0.010	0.000	0.000	0.000	0.000
266	A	270	PHE	0	-0.001	0.002	29.978	-0.015	-0.015	0.000	0.000	0.000	0.000
267	A	271	PRO	0	0.020	0.016	31.431	0.012	0.012	0.000	0.000	0.000	0.000
268	A	272	ALA	0	-0.017	-0.003	33.856	-0.006	-0.006	0.000	0.000	0.000	0.000
269	A	273	ASP	-1	-0.919	-0.969	35.263	-0.178	-0.178	0.000	0.000	0.000	0.000
270	A	274	VAL	0	-0.022	0.007	28.786	-0.006	-0.006	0.000	0.000	0.000	0.000
271	A	275	LYS	1	0.933	0.962	27.934	0.265	0.265	0.000	0.000	0.000	0.000
272	A	276	VAL	0	0.046	0.014	25.585	-0.021	-0.021	0.000	0.000	0.000	0.000
273	A	277	GLU	-1	-0.856	-0.906	21.375	-0.407	-0.407	0.000	0.000	0.000	0.000
274	A	278	LEU	0	-0.008	0.000	22.458	-0.023	-0.023	0.000	0.000	0.000	0.000
275	A	279	LEU	0	-0.004	-0.012	15.701	0.001	0.001	0.000	0.000	0.000	0.000
276	A	280	LYS	1	0.825	0.900	19.730	0.406	0.406	0.000	0.000	0.000	0.000
277	A	281	PRO	0	0.015	0.014	19.490	-0.028	-0.028	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:THR)