FMO DATABASE

FMODB ID: JL8Z9

Calculation Name: 1NRI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1NRI

Chain ID: A

ChEMBL ID:

UniProt ID: P44862

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	248
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2840177.045802
FMO2-HF: Nuclear repulsion	2745797.821886
FMO2-HF: Total energy	-94379.223916
FMO2-MP2: Total energy	-94648.57625

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:9:LEU)

Summations of interaction energy for fragment #1(A:9:LEU)

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.
-10.404	-4.886	3.786	-3.104	-6.199	-0.007

Interaction energy analysis for fragmet #1(A:9:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.051 / q_NPA : 0.005

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	11	THR	0	-0.010	0.003	3.242	-3.302	-0.597	-0.021	-1.246	-1.438	0.001
4	A	12	LEU	0	-0.036	-0.006	2.680	-1.243	0.063	0.640	-0.469	-1.476	-0.001
5	A	13	ILE	0	0.091	0.049	4.900	-0.281	-0.261	-0.001	-0.002	-0.017	0.000
6	A	14	THR	0	-0.023	-0.023	5.386	0.064	0.064	0.000	0.000	0.000	0.000
7	A	15	GLU	-1	-0.978	-0.986	2.142	-6.611	-5.319	3.170	-1.379	-3.084	-0.007
8	A	16	GLN	0	-0.038	-0.009	4.851	0.307	0.371	-0.001	-0.003	-0.059	0.000
9	A	17	ARG	1	0.931	0.961	7.442	0.294	0.294	0.000	0.000	0.000	0.000
10	A	18	ASN	0	-0.002	0.001	10.148	0.113	0.113	0.000	0.000	0.000	0.000
11	A	19	PRO	0	-0.009	-0.017	13.565	0.027	0.027	0.000	0.000	0.000	0.000
12	A	20	ASN	0	0.005	0.001	16.314	0.019	0.019	0.000	0.000	0.000	0.000
13	A	21	SER	0	0.012	0.003	14.953	0.019	0.019	0.000	0.000	0.000	0.000
14	A	22	VAL	0	-0.052	-0.022	15.696	-0.013	-0.013	0.000	0.000	0.000	0.000
15	A	23	ASP	-1	-0.935	-0.970	17.133	-0.130	-0.130	0.000	0.000	0.000	0.000
16	A	24	ILE	0	0.103	0.043	17.176	0.009	0.009	0.000	0.000	0.000	0.000
17	A	25	ASP	-1	-0.982	-0.982	18.616	-0.168	-0.168	0.000	0.000	0.000	0.000
18	A	26	ARG	1	0.839	0.902	19.884	0.149	0.149	0.000	0.000	0.000	0.000
19	A	27	GLN	0	0.002	0.029	22.111	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	28	SER	0	0.007	-0.001	25.211	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	29	THR	0	0.071	0.008	26.333	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	30	LEU	0	-0.010	-0.006	26.854	-0.009	-0.009	0.000	0.000	0.000	0.000
23	A	31	GLU	-1	-0.790	-0.888	24.801	-0.143	-0.143	0.000	0.000	0.000	0.000
24	A	32	ILE	0	-0.003	0.015	21.339	-0.013	-0.013	0.000	0.000	0.000	0.000
25	A	33	VAL	0	-0.016	-0.020	22.887	-0.017	-0.017	0.000	0.000	0.000	0.000
26	A	34	ARG	1	0.827	0.921	25.006	0.136	0.136	0.000	0.000	0.000	0.000
27	A	35	LEU	0	0.021	0.011	19.552	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	36	MET	0	-0.034	-0.026	18.972	-0.016	-0.016	0.000	0.000	0.000	0.000
29	A	37	ASN	0	0.042	0.025	21.447	-0.009	-0.009	0.000	0.000	0.000	0.000
30	A	38	GLU	-1	-0.915	-0.965	22.981	-0.144	-0.144	0.000	0.000	0.000	0.000
31	A	39	GLU	-1	-0.846	-0.917	17.648	-0.318	-0.318	0.000	0.000	0.000	0.000
32	A	40	ASP	-1	-0.892	-0.948	20.430	-0.290	-0.290	0.000	0.000	0.000	0.000
33	A	41	LYS	1	0.793	0.900	21.835	0.151	0.151	0.000	0.000	0.000	0.000
34	A	42	LEU	0	-0.005	0.000	19.299	0.016	0.016	0.000	0.000	0.000	0.000
35	A	43	VAL	0	-0.011	0.001	18.634	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	44	PRO	0	-0.004	-0.017	20.927	0.004	0.004	0.000	0.000	0.000	0.000
37	A	45	LEU	0	0.028	0.025	22.956	0.010	0.010	0.000	0.000	0.000	0.000
38	A	46	ALA	0	-0.006	0.002	18.621	0.009	0.009	0.000	0.000	0.000	0.000
39	A	47	ILE	0	-0.027	-0.025	20.455	0.003	0.003	0.000	0.000	0.000	0.000
40	A	48	GLU	-1	-0.940	-0.962	22.619	-0.106	-0.106	0.000	0.000	0.000	0.000
41	A	49	SER	0	-0.040	-0.027	21.523	0.016	0.016	0.000	0.000	0.000	0.000
42	A	50	CYS	0	-0.042	-0.010	20.245	0.001	0.001	0.000	0.000	0.000	0.000
43	A	51	LEU	0	-0.002	0.010	22.947	0.005	0.005	0.000	0.000	0.000	0.000
44	A	52	PRO	0	-0.008	-0.006	25.630	0.005	0.005	0.000	0.000	0.000	0.000
45	A	53	GLN	0	0.023	0.010	22.191	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	54	ILE	0	0.000	-0.004	23.054	0.000	0.000	0.000	0.000	0.000	0.000
47	A	55	SER	0	0.001	-0.003	25.786	0.004	0.004	0.000	0.000	0.000	0.000
48	A	56	LEU	0	0.023	0.028	26.699	0.004	0.004	0.000	0.000	0.000	0.000
49	A	57	ALA	0	-0.010	-0.015	25.263	0.004	0.004	0.000	0.000	0.000	0.000
50	A	58	VAL	0	-0.015	-0.006	27.392	0.003	0.003	0.000	0.000	0.000	0.000
51	A	59	GLU	-1	-0.917	-0.959	30.225	-0.069	-0.069	0.000	0.000	0.000	0.000
52	A	60	GLN	0	-0.015	-0.020	29.248	0.006	0.006	0.000	0.000	0.000	0.000
53	A	61	ILE	0	-0.019	0.001	26.728	0.002	0.002	0.000	0.000	0.000	0.000
54	A	62	VAL	0	0.003	0.007	30.955	0.003	0.003	0.000	0.000	0.000	0.000
55	A	63	GLN	0	-0.007	-0.004	34.449	0.003	0.003	0.000	0.000	0.000	0.000
56	A	64	ALA	0	0.020	0.014	32.060	0.004	0.004	0.000	0.000	0.000	0.000
57	A	65	PHE	0	-0.019	-0.014	31.483	0.002	0.002	0.000	0.000	0.000	0.000
58	A	66	GLN	0	-0.075	-0.037	35.502	0.004	0.004	0.000	0.000	0.000	0.000
59	A	67	GLN	0	-0.065	-0.026	36.810	0.008	0.008	0.000	0.000	0.000	0.000
60	A	68	GLY	0	-0.059	-0.016	37.963	0.003	0.003	0.000	0.000	0.000	0.000
61	A	69	GLY	0	-0.018	0.007	33.711	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	70	ARG	1	0.712	0.830	31.060	0.088	0.088	0.000	0.000	0.000	0.000
63	A	71	LEU	0	0.012	0.011	26.053	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	72	ILE	0	-0.026	-0.020	24.139	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	73	TYR	0	-0.022	-0.016	21.665	-0.009	-0.009	0.000	0.000	0.000	0.000
66	A	74	ILE	0	0.029	0.026	18.042	0.004	0.004	0.000	0.000	0.000	0.000
67	A	75	GLY	0	0.053	0.024	15.639	-0.019	-0.019	0.000	0.000	0.000	0.000
68	A	76	ALA	0	0.067	0.031	12.483	0.032	0.032	0.000	0.000	0.000	0.000
69	A	77	GLY	0	0.022	0.005	13.857	-0.039	-0.039	0.000	0.000	0.000	0.000
70	A	78	THR	0	-0.012	-0.028	14.071	0.046	0.046	0.000	0.000	0.000	0.000
71	A	79	SER	0	0.011	0.014	13.615	0.009	0.009	0.000	0.000	0.000	0.000
72	A	80	GLY	0	0.035	0.025	15.686	0.038	0.038	0.000	0.000	0.000	0.000
73	A	81	ARG	1	0.843	0.918	16.265	0.375	0.375	0.000	0.000	0.000	0.000
74	A	82	LEU	0	-0.026	0.003	17.422	0.025	0.025	0.000	0.000	0.000	0.000
75	A	83	GLY	0	0.052	0.035	20.162	0.021	0.021	0.000	0.000	0.000	0.000
76	A	84	VAL	0	-0.014	-0.010	21.966	0.021	0.021	0.000	0.000	0.000	0.000
77	A	85	LEU	0	-0.052	-0.028	23.570	0.014	0.014	0.000	0.000	0.000	0.000
78	A	86	ASP	-1	-0.734	-0.843	24.562	-0.154	-0.154	0.000	0.000	0.000	0.000
79	A	87	ALA	0	0.019	0.007	26.102	0.014	0.014	0.000	0.000	0.000	0.000
80	A	88	SER	0	-0.124	-0.069	27.988	0.013	0.013	0.000	0.000	0.000	0.000
81	A	89	GLU	-1	-0.912	-0.970	28.448	-0.152	-0.152	0.000	0.000	0.000	0.000
82	A	90	CYS	0	-0.002	0.001	30.271	0.009	0.009	0.000	0.000	0.000	0.000
83	A	91	PRO	0	-0.007	0.007	32.986	0.006	0.006	0.000	0.000	0.000	0.000
84	A	92	PRO	0	-0.032	-0.018	34.396	0.006	0.006	0.000	0.000	0.000	0.000
85	A	93	THR	0	-0.028	-0.029	34.318	0.006	0.006	0.000	0.000	0.000	0.000
86	A	94	PHE	0	0.001	-0.022	32.893	0.003	0.003	0.000	0.000	0.000	0.000
87	A	95	GLY	0	0.049	0.037	38.083	0.004	0.004	0.000	0.000	0.000	0.000
88	A	96	VAL	0	-0.055	-0.011	35.084	0.004	0.004	0.000	0.000	0.000	0.000
89	A	97	SER	0	0.031	0.003	37.584	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	98	THR	0	0.016	-0.015	33.830	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	99	GLU	-1	-0.846	-0.916	32.696	-0.101	-0.101	0.000	0.000	0.000	0.000
92	A	100	MET	0	-0.027	0.006	32.697	0.000	0.000	0.000	0.000	0.000	0.000
93	A	101	VAL	0	0.043	0.016	28.032	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	102	LYS	1	0.821	0.909	27.917	0.110	0.110	0.000	0.000	0.000	0.000
95	A	103	GLY	0	0.030	0.015	24.101	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	104	ILE	0	-0.026	-0.013	21.133	0.005	0.005	0.000	0.000	0.000	0.000
97	A	105	ILE	0	-0.035	-0.020	18.120	-0.023	-0.023	0.000	0.000	0.000	0.000
98	A	106	ALA	0	-0.006	0.000	15.678	0.016	0.016	0.000	0.000	0.000	0.000
99	A	107	GLY	0	0.017	-0.014	17.740	-0.018	-0.018	0.000	0.000	0.000	0.000
100	A	108	GLY	0	0.015	0.021	19.406	0.017	0.017	0.000	0.000	0.000	0.000
101	A	109	GLU	-1	-0.848	-0.953	22.170	-0.174	-0.174	0.000	0.000	0.000	0.000
102	A	110	CYS	0	-0.054	-0.026	22.747	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	111	ALA	0	0.038	0.020	18.397	-0.009	-0.009	0.000	0.000	0.000	0.000
104	A	112	ILE	0	0.005	0.012	19.621	-0.032	-0.032	0.000	0.000	0.000	0.000
105	A	113	ARG	1	0.890	0.948	21.801	0.164	0.164	0.000	0.000	0.000	0.000
106	A	114	HIS	0	-0.021	-0.017	19.622	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	115	PRO	0	-0.025	-0.019	14.712	0.006	0.006	0.000	0.000	0.000	0.000
108	A	116	VAL	0	0.018	0.029	16.171	0.028	0.028	0.000	0.000	0.000	0.000
109	A	117	GLU	-1	-0.919	-0.979	13.499	-0.322	-0.322	0.000	0.000	0.000	0.000
110	A	118	GLY	0	0.080	0.051	12.411	0.030	0.030	0.000	0.000	0.000	0.000
111	A	119	ALA	0	-0.033	-0.014	13.488	0.020	0.020	0.000	0.000	0.000	0.000
112	A	120	GLU	-1	-0.982	-1.004	7.732	-0.776	-0.776	0.000	0.000	0.000	0.000
113	A	121	ASP	-1	-0.859	-0.941	9.154	-0.481	-0.481	0.000	0.000	0.000	0.000
114	A	122	ASN	0	-0.034	-0.011	11.947	0.070	0.070	0.000	0.000	0.000	0.000
115	A	123	THR	0	0.035	0.000	14.509	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	124	LYS	1	0.955	0.970	16.766	0.062	0.062	0.000	0.000	0.000	0.000
117	A	125	ALA	0	0.027	0.015	18.776	0.005	0.005	0.000	0.000	0.000	0.000
118	A	126	VAL	0	0.040	0.042	18.156	0.007	0.007	0.000	0.000	0.000	0.000
119	A	127	LEU	0	0.011	0.003	20.236	0.008	0.008	0.000	0.000	0.000	0.000
120	A	128	ASN	0	-0.048	-0.021	23.230	0.003	0.003	0.000	0.000	0.000	0.000
121	A	129	ASP	-1	-0.794	-0.883	21.250	-0.157	-0.157	0.000	0.000	0.000	0.000
122	A	130	LEU	0	-0.017	0.001	22.276	0.005	0.005	0.000	0.000	0.000	0.000
123	A	131	GLN	0	-0.040	-0.025	25.610	0.006	0.006	0.000	0.000	0.000	0.000
124	A	132	SER	0	-0.074	-0.029	27.229	0.005	0.005	0.000	0.000	0.000	0.000
125	A	133	ILE	0	-0.030	-0.003	26.998	0.004	0.004	0.000	0.000	0.000	0.000
126	A	134	HIS	0	-0.002	-0.013	30.384	0.003	0.003	0.000	0.000	0.000	0.000
127	A	135	PHE	0	-0.021	0.000	26.256	0.002	0.002	0.000	0.000	0.000	0.000
128	A	136	SER	0	0.008	-0.001	29.415	0.008	0.008	0.000	0.000	0.000	0.000
129	A	137	LYS	1	0.918	0.953	30.164	0.039	0.039	0.000	0.000	0.000	0.000
130	A	138	ASN	0	-0.027	-0.017	31.257	0.003	0.003	0.000	0.000	0.000	0.000
131	A	139	ASP	-1	-0.781	-0.856	29.247	-0.088	-0.088	0.000	0.000	0.000	0.000
132	A	140	VAL	0	0.018	0.012	25.896	0.002	0.002	0.000	0.000	0.000	0.000
133	A	141	LEU	0	-0.048	-0.018	20.766	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	142	VAL	0	0.013	0.006	20.058	0.000	0.000	0.000	0.000	0.000	0.000
135	A	143	GLY	0	-0.009	-0.020	17.323	-0.008	-0.008	0.000	0.000	0.000	0.000
136	A	144	ILE	0	-0.030	-0.018	15.562	-0.015	-0.015	0.000	0.000	0.000	0.000
137	A	145	ALA	0	0.010	-0.017	10.670	-0.016	-0.016	0.000	0.000	0.000	0.000
138	A	146	ALA	0	0.030	0.020	9.685	0.007	0.007	0.000	0.000	0.000	0.000
139	A	147	SER	0	0.027	0.017	5.565	0.045	0.045	0.000	0.000	0.000	0.000
140	A	148	GLY	0	0.074	0.029	7.543	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	149	ARG	1	0.973	0.973	4.553	0.669	0.800	-0.001	-0.005	-0.125	0.000
142	A	150	THR	0	0.007	0.002	8.251	0.000	0.000	0.000	0.000	0.000	0.000
143	A	151	PRO	0	0.030	0.027	8.229	0.068	0.068	0.000	0.000	0.000	0.000
144	A	152	TYR	0	-0.070	-0.058	11.465	0.035	0.035	0.000	0.000	0.000	0.000
145	A	153	VAL	0	0.016	-0.004	13.142	0.030	0.030	0.000	0.000	0.000	0.000
146	A	154	ILE	0	-0.012	0.016	10.428	0.021	0.021	0.000	0.000	0.000	0.000
147	A	155	ALA	0	0.025	0.013	14.557	0.032	0.032	0.000	0.000	0.000	0.000
148	A	156	GLY	0	0.008	-0.001	17.250	0.020	0.020	0.000	0.000	0.000	0.000
149	A	157	LEU	0	-0.007	-0.013	15.887	0.015	0.015	0.000	0.000	0.000	0.000
150	A	158	GLN	0	0.025	0.013	17.384	0.011	0.011	0.000	0.000	0.000	0.000
151	A	159	TYR	0	0.010	0.009	20.331	0.018	0.018	0.000	0.000	0.000	0.000
152	A	160	ALA	0	0.031	0.009	22.660	0.010	0.010	0.000	0.000	0.000	0.000
153	A	161	LYS	1	0.923	0.948	22.672	0.067	0.067	0.000	0.000	0.000	0.000
154	A	162	SER	0	-0.070	-0.043	24.000	0.013	0.013	0.000	0.000	0.000	0.000
155	A	163	LEU	0	-0.080	-0.033	26.348	0.007	0.007	0.000	0.000	0.000	0.000
156	A	164	GLY	0	-0.044	-0.024	27.906	0.005	0.005	0.000	0.000	0.000	0.000
157	A	165	ALA	0	-0.018	0.002	26.701	0.001	0.001	0.000	0.000	0.000	0.000
158	A	166	LEU	0	0.006	0.025	26.255	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	167	THR	0	-0.051	-0.030	21.373	-0.010	-0.010	0.000	0.000	0.000	0.000
160	A	168	ILE	0	0.011	0.001	20.866	0.004	0.004	0.000	0.000	0.000	0.000
161	A	169	SER	0	0.006	0.016	15.906	-0.019	-0.019	0.000	0.000	0.000	0.000
162	A	170	ILE	0	0.036	0.021	16.474	0.008	0.008	0.000	0.000	0.000	0.000
163	A	171	ALA	0	-0.034	-0.023	11.578	-0.041	-0.041	0.000	0.000	0.000	0.000
164	A	172	SER	0	-0.020	-0.056	10.999	0.071	0.071	0.000	0.000	0.000	0.000
165	A	173	ASN	0	-0.044	-0.018	6.700	-0.048	-0.048	0.000	0.000	0.000	0.000
166	A	174	PRO	0	0.015	0.008	10.088	0.044	0.044	0.000	0.000	0.000	0.000
167	A	175	LYS	1	0.925	0.962	11.230	0.010	0.010	0.000	0.000	0.000	0.000
168	A	176	SER	0	0.015	0.031	10.241	0.028	0.028	0.000	0.000	0.000	0.000
169	A	177	GLU	-1	-0.836	-0.941	10.444	-0.050	-0.050	0.000	0.000	0.000	0.000
170	A	178	MET	0	-0.067	-0.030	12.114	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	179	ALA	0	-0.019	-0.007	14.034	0.021	0.021	0.000	0.000	0.000	0.000
172	A	180	GLU	-1	-0.997	-0.987	14.812	0.039	0.039	0.000	0.000	0.000	0.000
173	A	181	ILE	0	-0.071	-0.029	15.357	0.020	0.020	0.000	0.000	0.000	0.000
174	A	182	ALA	0	-0.063	-0.035	18.171	0.009	0.009	0.000	0.000	0.000	0.000
175	A	183	ASP	-1	-0.788	-0.863	20.083	-0.066	-0.066	0.000	0.000	0.000	0.000
176	A	184	ILE	0	-0.025	-0.011	22.747	0.006	0.006	0.000	0.000	0.000	0.000
177	A	185	ALA	0	0.003	-0.002	17.688	-0.016	-0.016	0.000	0.000	0.000	0.000
178	A	186	ILE	0	-0.014	-0.005	18.954	0.010	0.010	0.000	0.000	0.000	0.000
179	A	187	GLU	-1	-0.870	-0.957	15.104	-0.239	-0.239	0.000	0.000	0.000	0.000
180	A	188	THR	0	0.021	0.001	15.374	0.024	0.024	0.000	0.000	0.000	0.000
181	A	189	ILE	0	-0.025	-0.010	13.307	-0.068	-0.068	0.000	0.000	0.000	0.000
182	A	190	VAL	0	0.014	0.006	13.884	0.036	0.036	0.000	0.000	0.000	0.000
183	A	191	GLY	0	0.011	0.017	13.465	0.031	0.031	0.000	0.000	0.000	0.000
184	A	192	PRO	0	0.004	-0.011	10.838	-0.055	-0.055	0.000	0.000	0.000	0.000
185	A	193	GLU	-1	-0.746	-0.862	10.980	-0.495	-0.495	0.000	0.000	0.000	0.000
186	A	194	ILE	0	0.040	0.021	12.752	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	195	LEU	0	-0.026	0.007	11.363	0.037	0.037	0.000	0.000	0.000	0.000
188	A	196	THR	0	0.011	-0.028	7.016	0.019	0.019	0.000	0.000	0.000	0.000
189	A	197	GLY	0	0.132	0.078	6.943	-0.074	-0.074	0.000	0.000	0.000	0.000
190	A	198	SER	0	-0.056	-0.010	7.612	0.066	0.066	0.000	0.000	0.000	0.000
191	A	199	SER	0	0.029	-0.010	8.298	0.122	0.122	0.000	0.000	0.000	0.000
192	A	200	ARG	1	0.888	0.940	10.932	0.516	0.516	0.000	0.000	0.000	0.000
193	A	201	LEU	0	-0.054	-0.021	13.922	0.068	0.068	0.000	0.000	0.000	0.000
194	A	202	LYS	1	0.854	0.906	14.873	0.471	0.471	0.000	0.000	0.000	0.000
195	A	203	SER	0	0.023	0.028	12.284	0.033	0.033	0.000	0.000	0.000	0.000
196	A	204	GLY	0	-0.007	0.016	14.464	0.036	0.036	0.000	0.000	0.000	0.000
197	A	205	THR	0	-0.008	-0.013	16.391	0.049	0.049	0.000	0.000	0.000	0.000
198	A	206	ALA	0	0.032	0.007	16.976	0.032	0.032	0.000	0.000	0.000	0.000
199	A	207	GLN	0	0.055	0.020	13.263	0.047	0.047	0.000	0.000	0.000	0.000
200	A	208	LYS	1	0.894	0.956	18.699	0.224	0.224	0.000	0.000	0.000	0.000
201	A	209	MET	0	-0.039	-0.013	21.799	0.021	0.021	0.000	0.000	0.000	0.000
202	A	210	VAL	0	0.044	0.022	20.495	0.019	0.019	0.000	0.000	0.000	0.000
203	A	211	LEU	0	-0.005	-0.006	20.476	0.017	0.017	0.000	0.000	0.000	0.000
204	A	212	ASN	0	0.039	0.021	23.958	0.011	0.011	0.000	0.000	0.000	0.000
205	A	213	MET	0	-0.027	0.005	26.368	0.014	0.014	0.000	0.000	0.000	0.000
206	A	214	LEU	0	0.004	0.008	23.522	0.012	0.012	0.000	0.000	0.000	0.000
207	A	215	THR	0	0.012	0.004	27.852	0.014	0.014	0.000	0.000	0.000	0.000
208	A	216	THR	0	-0.038	-0.025	30.105	0.011	0.011	0.000	0.000	0.000	0.000
209	A	217	ALA	0	-0.005	-0.002	31.382	0.008	0.008	0.000	0.000	0.000	0.000
210	A	218	SER	0	0.018	-0.015	31.354	0.009	0.009	0.000	0.000	0.000	0.000
211	A	219	MET	0	-0.006	-0.006	33.315	0.010	0.010	0.000	0.000	0.000	0.000
212	A	220	ILE	0	-0.017	-0.011	35.550	0.006	0.006	0.000	0.000	0.000	0.000
213	A	221	LEU	0	-0.012	-0.007	35.030	0.006	0.006	0.000	0.000	0.000	0.000
214	A	222	LEU	0	-0.068	-0.023	36.399	0.005	0.005	0.000	0.000	0.000	0.000
215	A	223	GLY	0	-0.017	-0.004	39.639	0.003	0.003	0.000	0.000	0.000	0.000
216	A	224	LYS	1	0.881	0.976	38.541	0.073	0.073	0.000	0.000	0.000	0.000
217	A	225	CYS	0	-0.076	-0.068	39.919	-0.005	-0.005	0.000	0.000	0.000	0.000
218	A	226	TYR	0	0.005	0.023	41.991	0.003	0.003	0.000	0.000	0.000	0.000
219	A	227	GLU	-1	-0.904	-0.946	44.988	-0.056	-0.056	0.000	0.000	0.000	0.000
220	A	228	ASN	0	-0.013	-0.017	40.983	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	229	LEU	0	-0.020	-0.011	41.845	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	230	MET	0	0.021	0.035	37.631	0.000	0.000	0.000	0.000	0.000	0.000
223	A	231	VAL	0	0.003	-0.026	41.684	0.000	0.000	0.000	0.000	0.000	0.000
224	A	232	ASP	-1	-0.855	-0.903	41.147	-0.067	-0.067	0.000	0.000	0.000	0.000
225	A	233	VAL	0	-0.082	-0.031	40.588	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	234	GLN	0	0.010	0.022	39.684	0.004	0.004	0.000	0.000	0.000	0.000
227	A	235	ALA	0	-0.053	-0.039	41.297	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	236	SER	0	0.031	0.015	39.471	0.003	0.003	0.000	0.000	0.000	0.000
229	A	237	ASN	0	0.006	-0.007	40.006	0.002	0.002	0.000	0.000	0.000	0.000
230	A	238	GLU	-1	-0.822	-0.928	43.811	-0.061	-0.061	0.000	0.000	0.000	0.000
231	A	239	LYS	1	0.946	0.994	38.114	0.098	0.098	0.000	0.000	0.000	0.000
232	A	240	LEU	0	-0.025	-0.021	39.130	0.001	0.001	0.000	0.000	0.000	0.000
233	A	241	LYS	1	0.980	0.991	43.415	0.066	0.066	0.000	0.000	0.000	0.000
234	A	242	ALA	0	-0.005	0.002	47.004	0.003	0.003	0.000	0.000	0.000	0.000
235	A	243	ARG	1	0.874	0.911	38.599	0.090	0.090	0.000	0.000	0.000	0.000
236	A	244	ALA	0	0.063	0.036	45.994	0.001	0.001	0.000	0.000	0.000	0.000
237	A	245	VAL	0	-0.002	-0.001	47.295	0.002	0.002	0.000	0.000	0.000	0.000
238	A	246	ARG	1	0.888	0.940	46.319	0.067	0.067	0.000	0.000	0.000	0.000
239	A	247	ILE	0	-0.030	-0.016	43.912	0.001	0.001	0.000	0.000	0.000	0.000
240	A	306	VAL	0	0.051	0.030	48.167	0.001	0.001	0.000	0.000	0.000	0.000
241	A	249	MET	0	-0.071	-0.051	51.392	0.001	0.001	0.000	0.000	0.000	0.000
242	A	250	GLN	0	-0.021	-0.005	46.126	0.000	0.000	0.000	0.000	0.000	0.000
243	A	251	ALA	0	0.019	0.025	49.802	0.001	0.001	0.000	0.000	0.000	0.000
244	A	252	THR	0	-0.034	-0.027	51.356	0.002	0.002	0.000	0.000	0.000	0.000
245	A	253	ASP	-1	-0.856	-0.918	55.123	-0.045	-0.045	0.000	0.000	0.000	0.000
246	A	254	CYS	0	-0.091	0.004	55.834	0.001	0.001	0.000	0.000	0.000	0.000
247	A	255	ASN	0	-0.011	-0.038	57.452	0.000	0.000	0.000	0.000	0.000	0.000
248	A	256	LYS	1	0.966	0.991	51.809	0.054	0.054	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:LEU)