FMO DATABASE

FMODB ID: N2NJQ

Calculation Name: 2NQT-B-Xray372

Preferred Name:

Target Type:

Ligand Name: 3-sulfinoalanine

ligand 3-letter code: CSD

PDB ID: 2NQT

Chain ID: B

ChEMBL ID:

UniProt ID: P9WPZ9

Base Structure: X-ray

Registration Date: 2023-09-27

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	345
LigandResidueName
LigandFragmentNumber	0
LigandCharge	CSD=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4861029.326972
FMO2-HF: Nuclear repulsion	4737980.985801
FMO2-HF: Total energy	-123048.341172
FMO2-MP2: Total energy	-123413.473687

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(B:8:ASN)

Summations of interaction energy for fragment #1(B:8:ASN)

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.
6.384	-4.191	3.674	9.685	-2.782	-0.008

Interaction energy analysis for fragmet #1(B:8:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.014 / q_NPA : 0.025

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	B	10	THR	0	-0.016	-0.017	2.266	5.580	-5.602	3.662	9.747	-2.225	-0.008
4	B	11	LYS	1	0.771	0.862	3.443	3.074	3.214	0.013	0.025	-0.178	0.000
5	B	12	VAL	0	0.031	0.007	6.748	-0.158	-0.158	0.000	0.000	0.000	0.000
6	B	13	ALA	0	0.036	0.033	9.671	0.054	0.054	0.000	0.000	0.000	0.000
7	B	14	VAL	0	-0.029	-0.020	13.216	0.016	0.016	0.000	0.000	0.000	0.000
8	B	15	ALA	0	0.029	0.016	16.367	-0.007	-0.007	0.000	0.000	0.000	0.000
9	B	16	GLY	0	0.013	-0.002	19.446	0.005	0.005	0.000	0.000	0.000	0.000
10	B	17	ALA	0	0.007	-0.006	19.741	0.015	0.015	0.000	0.000	0.000	0.000
11	B	18	SER	0	0.042	0.034	21.433	0.018	0.018	0.000	0.000	0.000	0.000
12	B	19	GLY	0	0.003	0.009	24.612	-0.007	-0.007	0.000	0.000	0.000	0.000
13	B	20	TYR	0	0.003	-0.025	24.916	0.022	0.022	0.000	0.000	0.000	0.000
14	B	21	ALA	0	0.027	0.022	22.835	0.019	0.019	0.000	0.000	0.000	0.000
15	B	22	GLY	0	0.060	0.030	20.326	0.025	0.025	0.000	0.000	0.000	0.000
16	B	23	GLY	0	0.030	0.011	20.052	0.036	0.036	0.000	0.000	0.000	0.000
17	B	24	GLU	-1	-0.761	-0.842	21.429	0.338	0.338	0.000	0.000	0.000	0.000
18	B	25	ILE	0	0.004	-0.008	15.919	0.038	0.038	0.000	0.000	0.000	0.000
19	B	26	LEU	0	-0.002	-0.002	15.884	0.073	0.073	0.000	0.000	0.000	0.000
20	B	27	ARG	1	0.820	0.899	17.525	-0.291	-0.291	0.000	0.000	0.000	0.000
21	B	28	LEU	0	-0.025	-0.011	17.427	0.036	0.036	0.000	0.000	0.000	0.000
22	B	29	LEU	0	-0.012	-0.012	11.593	0.086	0.086	0.000	0.000	0.000	0.000
23	B	30	LEU	0	-0.038	-0.023	13.999	0.127	0.127	0.000	0.000	0.000	0.000
24	B	31	GLY	0	-0.025	0.001	16.292	0.040	0.040	0.000	0.000	0.000	0.000
25	B	32	HIS	0	-0.027	-0.023	11.070	0.112	0.112	0.000	0.000	0.000	0.000
26	B	33	PRO	0	0.009	0.003	12.605	0.103	0.103	0.000	0.000	0.000	0.000
27	B	34	ALA	0	0.016	0.003	7.539	0.173	0.173	0.000	0.000	0.000	0.000
28	B	35	TYR	0	-0.052	-0.020	8.217	0.458	0.458	0.000	0.000	0.000	0.000
29	B	36	ALA	0	-0.025	-0.010	10.654	0.066	0.066	0.000	0.000	0.000	0.000
30	B	37	ASP	-1	-0.820	-0.888	8.004	2.913	2.913	0.000	0.000	0.000	0.000
31	B	38	GLY	0	-0.003	0.008	7.695	0.466	0.466	0.000	0.000	0.000	0.000
32	B	39	ARG	1	0.807	0.884	3.821	-2.102	-1.817	0.001	-0.040	-0.246	0.000
33	B	40	LEU	0	-0.019	0.006	4.310	0.163	0.357	-0.001	-0.044	-0.150	0.000
34	B	41	ARG	1	0.939	0.963	6.299	-2.893	-2.893	0.000	0.000	0.000	0.000
35	B	42	ILE	0	0.041	0.027	8.552	-0.245	-0.245	0.000	0.000	0.000	0.000
36	B	43	GLY	0	-0.008	0.004	11.596	0.013	0.013	0.000	0.000	0.000	0.000
37	B	44	ALA	0	0.047	0.020	12.546	0.036	0.036	0.000	0.000	0.000	0.000
38	B	45	LEU	0	-0.021	-0.010	15.672	0.016	0.016	0.000	0.000	0.000	0.000
39	B	46	THR	0	0.037	0.028	18.300	-0.022	-0.022	0.000	0.000	0.000	0.000
40	B	47	ALA	0	-0.007	0.000	20.981	0.013	0.013	0.000	0.000	0.000	0.000
41	B	48	ALA	0	0.027	0.016	24.473	-0.010	-0.010	0.000	0.000	0.000	0.000
42	B	49	THR	0	0.005	0.001	27.397	-0.005	-0.005	0.000	0.000	0.000	0.000
43	B	50	SER	0	-0.017	-0.015	27.939	0.015	0.015	0.000	0.000	0.000	0.000
44	B	51	ALA	0	0.034	0.043	26.203	0.013	0.013	0.000	0.000	0.000	0.000
45	B	52	GLY	0	-0.012	-0.015	26.082	-0.009	-0.009	0.000	0.000	0.000	0.000
46	B	53	SER	0	-0.026	-0.010	27.729	0.011	0.011	0.000	0.000	0.000	0.000
47	B	54	THR	0	-0.026	-0.042	25.369	0.012	0.012	0.000	0.000	0.000	0.000
48	B	55	LEU	0	0.034	0.003	20.487	-0.010	-0.010	0.000	0.000	0.000	0.000
49	B	56	GLY	0	0.005	0.000	24.407	-0.004	-0.004	0.000	0.000	0.000	0.000
50	B	57	GLU	-1	-0.878	-0.907	26.976	0.155	0.155	0.000	0.000	0.000	0.000
51	B	58	HIS	0	-0.059	-0.031	26.198	-0.014	-0.014	0.000	0.000	0.000	0.000
52	B	59	HIS	0	-0.078	-0.041	23.345	-0.007	-0.007	0.000	0.000	0.000	0.000
53	B	60	PRO	0	0.057	0.036	25.951	0.024	0.024	0.000	0.000	0.000	0.000
54	B	61	HIS	0	-0.016	-0.006	24.293	-0.001	-0.001	0.000	0.000	0.000	0.000
55	B	62	LEU	0	-0.037	-0.011	20.851	0.028	0.028	0.000	0.000	0.000	0.000
56	B	63	THR	0	0.031	0.005	23.041	0.022	0.022	0.000	0.000	0.000	0.000
57	B	64	PRO	0	-0.004	0.003	19.721	-0.005	-0.005	0.000	0.000	0.000	0.000
58	B	65	LEU	0	-0.015	-0.016	16.524	0.030	0.030	0.000	0.000	0.000	0.000
59	B	66	ALA	0	-0.005	0.007	20.626	-0.033	-0.033	0.000	0.000	0.000	0.000
60	B	67	HIS	0	0.040	0.016	19.902	-0.052	-0.052	0.000	0.000	0.000	0.000
61	B	68	ARG	1	0.807	0.909	14.038	-0.542	-0.542	0.000	0.000	0.000	0.000
62	B	69	VAL	0	0.032	0.018	21.411	-0.017	-0.017	0.000	0.000	0.000	0.000
63	B	70	VAL	0	-0.032	-0.004	21.558	0.003	0.003	0.000	0.000	0.000	0.000
64	B	71	GLU	-1	-0.876	-0.946	18.523	0.114	0.114	0.000	0.000	0.000	0.000
65	B	72	PRO	0	0.039	-0.001	22.649	0.006	0.006	0.000	0.000	0.000	0.000
66	B	73	THR	0	-0.052	-0.038	21.436	-0.003	-0.003	0.000	0.000	0.000	0.000
67	B	74	GLU	-1	-0.915	-0.956	21.445	-0.032	-0.032	0.000	0.000	0.000	0.000
68	B	75	ALA	0	0.029	-0.003	19.771	-0.001	-0.001	0.000	0.000	0.000	0.000
69	B	76	ALA	0	-0.014	-0.005	18.448	-0.030	-0.030	0.000	0.000	0.000	0.000
70	B	77	VAL	0	0.013	0.015	17.910	-0.023	-0.023	0.000	0.000	0.000	0.000
71	B	78	LEU	0	-0.036	-0.019	15.545	0.010	0.010	0.000	0.000	0.000	0.000
72	B	79	GLY	0	0.026	0.026	13.996	-0.046	-0.046	0.000	0.000	0.000	0.000
73	B	80	GLY	0	-0.020	-0.015	11.666	0.039	0.039	0.000	0.000	0.000	0.000
74	B	81	HIS	0	-0.032	-0.009	9.148	0.056	0.056	0.000	0.000	0.000	0.000
75	B	82	ASP	-1	-0.787	-0.866	4.805	-2.619	-2.631	-0.001	-0.003	0.017	0.000
76	B	83	ALA	0	0.011	0.007	7.485	0.134	0.134	0.000	0.000	0.000	0.000
77	B	84	VAL	0	0.009	0.000	9.704	0.038	0.038	0.000	0.000	0.000	0.000
78	B	85	PHE	0	0.038	0.012	11.926	-0.004	-0.004	0.000	0.000	0.000	0.000
79	B	86	LEU	0	0.016	0.006	15.841	-0.009	-0.009	0.000	0.000	0.000	0.000
80	B	87	ALA	0	0.019	0.004	19.334	0.003	0.003	0.000	0.000	0.000	0.000
81	B	88	LEU	0	-0.021	-0.025	21.011	0.005	0.005	0.000	0.000	0.000	0.000
82	B	89	PRO	0	0.014	0.003	24.480	-0.014	-0.014	0.000	0.000	0.000	0.000
83	B	90	HIS	0	-0.045	-0.026	26.350	-0.010	-0.010	0.000	0.000	0.000	0.000
84	B	91	GLY	0	-0.047	-0.011	27.511	-0.007	-0.007	0.000	0.000	0.000	0.000
85	B	92	HIS	1	0.799	0.871	27.684	-0.018	-0.018	0.000	0.000	0.000	0.000
86	B	93	SER	0	0.040	0.028	22.641	-0.002	-0.002	0.000	0.000	0.000	0.000
87	B	94	ALA	0	0.027	0.015	23.565	-0.015	-0.015	0.000	0.000	0.000	0.000
88	B	95	VAL	0	-0.019	-0.010	24.885	-0.015	-0.015	0.000	0.000	0.000	0.000
89	B	96	LEU	0	0.021	0.008	20.707	-0.012	-0.012	0.000	0.000	0.000	0.000
90	B	97	ALA	0	0.012	-0.002	19.990	-0.022	-0.022	0.000	0.000	0.000	0.000
91	B	98	GLN	0	-0.034	-0.018	20.176	-0.023	-0.023	0.000	0.000	0.000	0.000
92	B	99	GLN	0	-0.040	-0.017	21.583	-0.009	-0.009	0.000	0.000	0.000	0.000
93	B	100	LEU	0	-0.014	0.007	15.687	-0.025	-0.025	0.000	0.000	0.000	0.000
94	B	101	SER	0	0.039	0.021	13.955	0.021	0.021	0.000	0.000	0.000	0.000
95	B	102	PRO	0	0.011	-0.005	15.348	0.019	0.019	0.000	0.000	0.000	0.000
96	B	103	GLU	-1	-0.835	-0.908	9.628	-0.881	-0.881	0.000	0.000	0.000	0.000
97	B	104	THR	0	-0.036	0.004	10.649	-0.080	-0.080	0.000	0.000	0.000	0.000
98	B	105	LEU	0	0.003	0.004	9.741	0.071	0.071	0.000	0.000	0.000	0.000
99	B	106	ILE	0	-0.044	-0.019	11.822	0.044	0.044	0.000	0.000	0.000	0.000
100	B	107	ILE	0	-0.002	0.002	12.914	0.010	0.010	0.000	0.000	0.000	0.000
101	B	108	ASP	-1	-0.808	-0.923	16.500	0.049	0.049	0.000	0.000	0.000	0.000
102	B	109	CYS	0	-0.027	-0.005	19.797	0.021	0.021	0.000	0.000	0.000	0.000
103	B	110	GLY	0	0.019	0.034	22.231	0.003	0.003	0.000	0.000	0.000	0.000
104	B	111	ALA	0	0.004	-0.024	25.076	-0.001	-0.001	0.000	0.000	0.000	0.000
105	B	112	ASP	-1	-0.789	-0.885	25.760	-0.009	-0.009	0.000	0.000	0.000	0.000
106	B	113	PHE	0	-0.011	0.007	23.222	-0.013	-0.013	0.000	0.000	0.000	0.000
107	B	114	ARG	1	0.824	0.914	25.566	-0.071	-0.071	0.000	0.000	0.000	0.000
108	B	115	LEU	0	-0.010	-0.001	27.162	0.000	0.000	0.000	0.000	0.000	0.000
109	B	116	THR	0	0.037	-0.003	29.231	-0.006	-0.006	0.000	0.000	0.000	0.000
110	B	117	ASP	-1	-0.899	-0.935	31.420	-0.032	-0.032	0.000	0.000	0.000	0.000
111	B	118	ALA	0	0.054	0.016	34.584	0.005	0.005	0.000	0.000	0.000	0.000
112	B	119	ALA	0	0.063	0.037	35.439	0.004	0.004	0.000	0.000	0.000	0.000
113	B	120	VAL	0	-0.061	-0.037	36.389	0.006	0.006	0.000	0.000	0.000	0.000
114	B	121	TRP	0	-0.019	-0.009	30.321	0.007	0.007	0.000	0.000	0.000	0.000
115	B	122	GLU	-1	-0.915	-0.960	35.342	-0.030	-0.030	0.000	0.000	0.000	0.000
116	B	123	ARG	1	0.919	0.973	37.979	0.000	0.000	0.000	0.000	0.000	0.000
117	B	124	PHE	0	-0.038	-0.024	37.037	0.004	0.004	0.000	0.000	0.000	0.000
118	B	125	TYR	0	-0.043	-0.028	32.124	0.011	0.011	0.000	0.000	0.000	0.000
119	B	126	GLY	0	-0.018	0.019	36.310	0.001	0.001	0.000	0.000	0.000	0.000
120	B	127	SER	0	-0.023	-0.013	33.337	-0.002	-0.002	0.000	0.000	0.000	0.000
121	B	128	SER	0	0.057	0.021	33.335	0.000	0.000	0.000	0.000	0.000	0.000
122	B	129	HIS	0	-0.014	-0.011	30.179	-0.003	-0.003	0.000	0.000	0.000	0.000
123	B	130	ALA	0	-0.018	-0.002	27.289	-0.007	-0.007	0.000	0.000	0.000	0.000
124	B	131	GLY	0	0.023	0.017	27.533	-0.015	-0.015	0.000	0.000	0.000	0.000
125	B	132	SER	0	-0.042	-0.027	26.247	0.012	0.012	0.000	0.000	0.000	0.000
126	B	133	TRP	0	-0.042	-0.032	19.208	-0.020	-0.020	0.000	0.000	0.000	0.000
127	B	134	PRO	0	0.013	0.011	19.687	0.015	0.015	0.000	0.000	0.000	0.000
128	B	135	TYR	0	0.008	-0.017	21.384	0.017	0.017	0.000	0.000	0.000	0.000
129	B	136	GLY	0	0.037	0.008	20.844	0.003	0.003	0.000	0.000	0.000	0.000
130	B	137	LEU	0	-0.044	-0.036	21.562	0.025	0.025	0.000	0.000	0.000	0.000
131	B	138	PRO	0	-0.019	-0.013	20.332	-0.019	-0.019	0.000	0.000	0.000	0.000
132	B	139	GLU	-1	-0.749	-0.855	22.947	0.157	0.157	0.000	0.000	0.000	0.000
133	B	140	LEU	0	-0.040	0.000	26.375	-0.011	-0.011	0.000	0.000	0.000	0.000
134	B	141	PRO	0	0.034	0.007	27.184	-0.003	-0.003	0.000	0.000	0.000	0.000
135	B	142	GLY	0	0.016	0.011	26.860	-0.005	-0.005	0.000	0.000	0.000	0.000
136	B	143	ALA	0	-0.006	0.004	24.051	-0.014	-0.014	0.000	0.000	0.000	0.000
137	B	144	ARG	1	0.749	0.795	20.434	-0.139	-0.139	0.000	0.000	0.000	0.000
138	B	145	ASP	-1	-0.864	-0.927	20.178	-0.031	-0.031	0.000	0.000	0.000	0.000
139	B	146	GLN	0	-0.052	-0.016	20.481	-0.030	-0.030	0.000	0.000	0.000	0.000
140	B	147	LEU	0	0.002	-0.002	17.693	-0.017	-0.017	0.000	0.000	0.000	0.000
141	B	148	ARG	1	0.831	0.912	15.853	0.013	0.013	0.000	0.000	0.000	0.000
142	B	149	GLY	0	-0.012	0.012	12.717	-0.056	-0.056	0.000	0.000	0.000	0.000
143	B	150	THR	0	-0.016	0.003	13.791	-0.100	-0.100	0.000	0.000	0.000	0.000
144	B	151	ARG	1	0.856	0.916	9.111	0.629	0.629	0.000	0.000	0.000	0.000
145	B	152	ARG	1	0.776	0.880	13.992	0.225	0.225	0.000	0.000	0.000	0.000
146	B	153	ILE	0	0.034	0.025	14.746	0.014	0.014	0.000	0.000	0.000	0.000
147	B	154	ALA	0	0.006	0.018	18.537	0.003	0.003	0.000	0.000	0.000	0.000
148	B	155	VAL	0	-0.008	-0.012	19.743	0.008	0.008	0.000	0.000	0.000	0.000
149	B	156	PRO	0	-0.020	0.008	22.285	-0.015	-0.015	0.000	0.000	0.000	0.000
150	B	157	GLY	0	0.003	-0.001	25.928	0.011	0.011	0.000	0.000	0.000	0.000
151	B	158	CSD	-1	-0.881	-0.941	28.635	0.110	0.110	0.000	0.000	0.000	0.000
152	B	159	TYR	0	0.053	-0.006	29.573	-0.001	-0.001	0.000	0.000	0.000	0.000
153	B	160	PRO	0	-0.011	-0.001	30.476	-0.001	-0.001	0.000	0.000	0.000	0.000
154	B	161	THR	0	0.005	0.017	27.064	-0.002	-0.002	0.000	0.000	0.000	0.000
155	B	162	ALA	0	-0.020	-0.008	29.743	0.000	0.000	0.000	0.000	0.000	0.000
156	B	163	ALA	0	0.021	-0.003	32.639	-0.003	-0.003	0.000	0.000	0.000	0.000
157	B	164	LEU	0	-0.006	-0.006	30.571	-0.005	-0.005	0.000	0.000	0.000	0.000
158	B	165	LEU	0	0.011	0.019	28.380	-0.004	-0.004	0.000	0.000	0.000	0.000
159	B	166	ALA	0	-0.001	0.013	32.556	-0.002	-0.002	0.000	0.000	0.000	0.000
160	B	167	LEU	0	0.014	0.021	36.051	-0.004	-0.004	0.000	0.000	0.000	0.000
161	B	168	PHE	0	0.021	0.012	30.601	-0.007	-0.007	0.000	0.000	0.000	0.000
162	B	169	PRO	0	0.013	0.011	34.361	-0.007	-0.007	0.000	0.000	0.000	0.000
163	B	170	ALA	0	0.019	0.012	36.735	-0.005	-0.005	0.000	0.000	0.000	0.000
164	B	171	LEU	0	-0.023	-0.013	38.562	-0.004	-0.004	0.000	0.000	0.000	0.000
165	B	172	ALA	0	0.023	0.013	36.249	-0.005	-0.005	0.000	0.000	0.000	0.000
166	B	173	ALA	0	-0.085	-0.032	38.348	-0.005	-0.005	0.000	0.000	0.000	0.000
167	B	174	ASP	-1	-0.890	-0.923	40.989	0.004	0.004	0.000	0.000	0.000	0.000
168	B	175	LEU	0	-0.040	-0.010	42.802	0.000	0.000	0.000	0.000	0.000	0.000
169	B	176	ILE	0	-0.026	-0.010	41.378	0.003	0.003	0.000	0.000	0.000	0.000
170	B	177	GLU	-1	-0.950	-0.978	45.255	0.012	0.012	0.000	0.000	0.000	0.000
171	B	178	PRO	0	0.025	0.010	43.485	0.003	0.003	0.000	0.000	0.000	0.000
172	B	179	ALA	0	-0.019	0.002	43.748	0.000	0.000	0.000	0.000	0.000	0.000
173	B	180	VAL	0	0.006	0.003	40.354	0.002	0.002	0.000	0.000	0.000	0.000
174	B	181	THR	0	-0.034	-0.022	43.820	-0.002	-0.002	0.000	0.000	0.000	0.000
175	B	182	VAL	0	-0.005	-0.007	38.159	0.003	0.003	0.000	0.000	0.000	0.000
176	B	183	VAL	0	0.016	0.010	41.609	-0.002	-0.002	0.000	0.000	0.000	0.000
177	B	184	ALA	0	-0.002	-0.003	37.310	0.003	0.003	0.000	0.000	0.000	0.000
178	B	185	VAL	0	0.000	0.008	39.067	-0.002	-0.002	0.000	0.000	0.000	0.000
179	B	186	SER	0	0.003	-0.023	34.982	0.007	0.007	0.000	0.000	0.000	0.000
180	B	187	GLY	0	0.002	0.013	35.319	-0.005	-0.005	0.000	0.000	0.000	0.000
181	B	188	THR	0	0.039	-0.006	35.100	0.001	0.001	0.000	0.000	0.000	0.000
182	B	189	SER	0	-0.014	-0.019	30.324	-0.001	-0.001	0.000	0.000	0.000	0.000
183	B	190	GLY	0	0.039	0.016	30.795	0.003	0.003	0.000	0.000	0.000	0.000
184	B	191	ALA	0	-0.044	-0.010	31.869	-0.007	-0.007	0.000	0.000	0.000	0.000
185	B	192	GLY	0	-0.015	0.003	30.404	-0.006	-0.006	0.000	0.000	0.000	0.000
186	B	193	ARG	1	0.799	0.871	27.929	-0.170	-0.170	0.000	0.000	0.000	0.000
187	B	194	ALA	0	-0.011	0.007	31.876	0.000	0.000	0.000	0.000	0.000	0.000
188	B	195	ALA	0	0.012	0.003	34.228	-0.001	-0.001	0.000	0.000	0.000	0.000
189	B	196	THR	0	-0.007	-0.019	37.529	-0.004	-0.004	0.000	0.000	0.000	0.000
190	B	197	THR	0	0.075	0.010	40.515	0.004	0.004	0.000	0.000	0.000	0.000
191	B	198	ASP	-1	-0.871	-0.924	42.068	0.060	0.060	0.000	0.000	0.000	0.000
192	B	199	LEU	0	-0.045	-0.022	36.378	0.002	0.002	0.000	0.000	0.000	0.000
193	B	200	LEU	0	-0.009	0.018	39.551	0.008	0.008	0.000	0.000	0.000	0.000
194	B	201	GLY	0	0.020	0.001	41.411	-0.001	-0.001	0.000	0.000	0.000	0.000
195	B	202	ALA	0	-0.026	-0.022	42.206	0.000	0.000	0.000	0.000	0.000	0.000
196	B	203	GLU	-1	-0.926	-0.948	44.449	0.062	0.062	0.000	0.000	0.000	0.000
197	B	204	VAL	0	-0.055	-0.018	40.090	-0.001	-0.001	0.000	0.000	0.000	0.000
198	B	205	ILE	0	-0.018	-0.030	42.317	0.001	0.001	0.000	0.000	0.000	0.000
199	B	206	GLY	0	-0.019	-0.003	44.652	-0.003	-0.003	0.000	0.000	0.000	0.000
200	B	207	SER	0	-0.006	0.010	45.946	-0.005	-0.005	0.000	0.000	0.000	0.000
201	B	208	ALA	0	0.015	-0.001	44.860	0.005	0.005	0.000	0.000	0.000	0.000
202	B	209	ARG	1	0.920	0.968	42.007	-0.069	-0.069	0.000	0.000	0.000	0.000
203	B	210	ALA	0	0.017	0.015	43.796	0.003	0.003	0.000	0.000	0.000	0.000
204	B	211	TYR	0	-0.040	-0.037	37.051	-0.003	-0.003	0.000	0.000	0.000	0.000
205	B	212	ASN	0	-0.012	-0.016	39.153	0.000	0.000	0.000	0.000	0.000	0.000
206	B	213	ILE	0	0.085	0.032	42.389	0.000	0.000	0.000	0.000	0.000	0.000
207	B	214	ALA	0	0.009	-0.004	45.035	-0.003	-0.003	0.000	0.000	0.000	0.000
208	B	215	GLY	0	0.039	0.026	42.851	-0.003	-0.003	0.000	0.000	0.000	0.000
209	B	216	VAL	0	-0.020	-0.006	42.339	-0.002	-0.002	0.000	0.000	0.000	0.000
210	B	217	HIS	0	0.008	0.024	34.748	-0.005	-0.005	0.000	0.000	0.000	0.000
211	B	218	ARG	1	0.916	0.947	34.727	-0.026	-0.026	0.000	0.000	0.000	0.000
212	B	219	HIS	0	0.021	0.006	31.216	-0.002	-0.002	0.000	0.000	0.000	0.000
213	B	220	THR	0	-0.007	-0.008	34.813	0.001	0.001	0.000	0.000	0.000	0.000
214	B	221	PRO	0	-0.018	-0.007	35.665	-0.001	-0.001	0.000	0.000	0.000	0.000
215	B	222	GLU	-1	-0.747	-0.842	29.218	0.051	0.051	0.000	0.000	0.000	0.000
216	B	223	ILE	0	0.029	0.017	33.151	0.000	0.000	0.000	0.000	0.000	0.000
217	B	224	ALA	0	0.001	-0.008	35.107	-0.002	-0.002	0.000	0.000	0.000	0.000
218	B	225	GLN	0	-0.004	0.004	29.877	-0.007	-0.007	0.000	0.000	0.000	0.000
219	B	226	GLY	0	0.027	0.008	32.069	-0.004	-0.004	0.000	0.000	0.000	0.000
220	B	227	LEU	0	-0.003	-0.011	32.857	-0.001	-0.001	0.000	0.000	0.000	0.000
221	B	228	ARG	1	0.939	0.959	36.235	-0.002	-0.002	0.000	0.000	0.000	0.000
222	B	229	ALA	0	-0.023	0.010	32.423	-0.005	-0.005	0.000	0.000	0.000	0.000
223	B	230	VAL	0	-0.055	-0.030	33.621	-0.002	-0.002	0.000	0.000	0.000	0.000
224	B	231	THR	0	-0.033	-0.019	36.031	0.001	0.001	0.000	0.000	0.000	0.000
225	B	232	ASP	-1	-0.890	-0.939	39.496	-0.013	-0.013	0.000	0.000	0.000	0.000
226	B	233	ARG	1	0.844	0.913	42.026	-0.006	-0.006	0.000	0.000	0.000	0.000
227	B	234	ASP	-1	-0.909	-0.954	42.597	-0.007	-0.007	0.000	0.000	0.000	0.000
228	B	235	VAL	0	-0.038	-0.008	39.520	0.003	0.003	0.000	0.000	0.000	0.000
229	B	236	SER	0	-0.084	-0.045	42.645	-0.001	-0.001	0.000	0.000	0.000	0.000
230	B	237	VAL	0	0.019	0.001	39.034	0.002	0.002	0.000	0.000	0.000	0.000
231	B	238	SER	0	-0.043	0.000	42.369	-0.001	-0.001	0.000	0.000	0.000	0.000
232	B	239	PHE	0	0.020	-0.010	36.837	0.003	0.003	0.000	0.000	0.000	0.000
233	B	240	THR	0	-0.032	-0.017	41.690	-0.003	-0.003	0.000	0.000	0.000	0.000
234	B	241	PRO	0	-0.019	0.016	38.429	0.004	0.004	0.000	0.000	0.000	0.000
235	B	242	VAL	0	0.007	-0.018	40.366	-0.004	-0.004	0.000	0.000	0.000	0.000
236	B	243	LEU	0	-0.020	0.002	37.795	0.006	0.006	0.000	0.000	0.000	0.000
237	B	244	ILE	0	0.028	0.000	38.953	-0.005	-0.005	0.000	0.000	0.000	0.000
238	B	245	PRO	0	-0.003	0.013	39.943	0.005	0.005	0.000	0.000	0.000	0.000
239	B	246	ALA	0	-0.006	0.000	37.138	0.004	0.004	0.000	0.000	0.000	0.000
240	B	247	SER	0	0.033	0.021	33.565	-0.002	-0.002	0.000	0.000	0.000	0.000
241	B	248	ARG	1	0.758	0.856	25.730	-0.238	-0.238	0.000	0.000	0.000	0.000
242	B	249	GLY	0	-0.012	0.000	32.165	-0.004	-0.004	0.000	0.000	0.000	0.000
243	B	250	ILE	0	-0.017	-0.012	31.864	-0.008	-0.008	0.000	0.000	0.000	0.000
244	B	251	LEU	0	-0.016	-0.008	34.679	0.006	0.006	0.000	0.000	0.000	0.000
245	B	252	ALA	0	-0.011	-0.007	36.389	-0.006	-0.006	0.000	0.000	0.000	0.000
246	B	253	THR	0	0.009	0.008	38.233	0.002	0.002	0.000	0.000	0.000	0.000
247	B	254	CYS	0	-0.052	-0.021	38.943	-0.003	-0.003	0.000	0.000	0.000	0.000
248	B	255	THR	0	0.053	0.020	41.678	0.001	0.001	0.000	0.000	0.000	0.000
249	B	256	ALA	0	0.008	0.010	44.308	-0.002	-0.002	0.000	0.000	0.000	0.000
250	B	257	ARG	1	0.928	0.983	46.276	-0.019	-0.019	0.000	0.000	0.000	0.000
251	B	258	THR	0	0.012	-0.018	47.514	-0.001	-0.001	0.000	0.000	0.000	0.000
252	B	259	ARG	1	0.955	0.975	49.558	-0.009	-0.009	0.000	0.000	0.000	0.000
253	B	260	SER	0	-0.029	-0.011	47.480	-0.002	-0.002	0.000	0.000	0.000	0.000
254	B	261	PRO	0	0.024	0.022	49.812	0.002	0.002	0.000	0.000	0.000	0.000
255	B	262	LEU	0	0.078	0.025	46.023	0.000	0.000	0.000	0.000	0.000	0.000
256	B	263	SER	0	0.005	0.007	46.237	0.002	0.002	0.000	0.000	0.000	0.000
257	B	264	GLN	0	0.027	0.011	45.561	0.002	0.002	0.000	0.000	0.000	0.000
258	B	265	LEU	0	0.012	0.009	43.387	0.001	0.001	0.000	0.000	0.000	0.000
259	B	266	ARG	1	0.857	0.911	40.703	-0.063	-0.063	0.000	0.000	0.000	0.000
260	B	267	ALA	0	0.006	0.010	40.747	0.004	0.004	0.000	0.000	0.000	0.000
261	B	268	ALA	0	-0.009	0.001	39.613	0.001	0.001	0.000	0.000	0.000	0.000
262	B	269	TYR	0	-0.025	-0.055	36.749	0.000	0.000	0.000	0.000	0.000	0.000
263	B	270	GLU	-1	-0.842	-0.908	35.866	0.066	0.066	0.000	0.000	0.000	0.000
264	B	271	LYS	1	0.932	0.962	35.371	-0.017	-0.017	0.000	0.000	0.000	0.000
265	B	272	ALA	0	-0.050	-0.015	33.369	0.000	0.000	0.000	0.000	0.000	0.000
266	B	273	TYR	0	0.003	-0.045	30.743	0.004	0.004	0.000	0.000	0.000	0.000
267	B	274	HIS	0	-0.061	-0.016	31.307	0.009	0.009	0.000	0.000	0.000	0.000
268	B	275	ALA	0	-0.026	-0.009	27.906	0.007	0.007	0.000	0.000	0.000	0.000
269	B	276	GLU	-1	-0.773	-0.864	25.596	0.136	0.136	0.000	0.000	0.000	0.000
270	B	277	PRO	0	-0.026	0.001	22.987	0.005	0.005	0.000	0.000	0.000	0.000
271	B	278	PHE	0	-0.006	-0.010	20.321	0.017	0.017	0.000	0.000	0.000	0.000
272	B	279	ILE	0	-0.034	-0.006	26.232	-0.003	-0.003	0.000	0.000	0.000	0.000
273	B	280	TYR	0	0.022	0.014	29.710	-0.007	-0.007	0.000	0.000	0.000	0.000
274	B	281	LEU	0	0.006	0.003	32.630	-0.005	-0.005	0.000	0.000	0.000	0.000
275	B	282	MET	0	-0.078	-0.033	36.092	0.006	0.006	0.000	0.000	0.000	0.000
276	B	283	PRO	0	0.018	0.001	38.446	-0.007	-0.007	0.000	0.000	0.000	0.000
277	B	284	GLU	-1	-0.891	-0.958	41.294	0.057	0.057	0.000	0.000	0.000	0.000
278	B	285	GLY	0	-0.012	-0.002	44.657	0.001	0.001	0.000	0.000	0.000	0.000
279	B	286	GLN	0	-0.062	-0.022	40.924	0.006	0.006	0.000	0.000	0.000	0.000
280	B	287	LEU	0	0.027	0.004	41.641	-0.002	-0.002	0.000	0.000	0.000	0.000
281	B	288	PRO	0	-0.014	-0.003	36.756	0.006	0.006	0.000	0.000	0.000	0.000
282	B	289	ARG	1	0.960	0.980	37.392	-0.114	-0.114	0.000	0.000	0.000	0.000
283	B	290	THR	0	0.060	0.023	34.888	0.007	0.007	0.000	0.000	0.000	0.000
284	B	291	GLY	0	0.004	0.000	34.134	0.010	0.010	0.000	0.000	0.000	0.000
285	B	292	ALA	0	-0.028	-0.019	34.500	0.009	0.009	0.000	0.000	0.000	0.000
286	B	293	VAL	0	0.029	0.034	30.321	0.009	0.009	0.000	0.000	0.000	0.000
287	B	294	ILE	0	-0.022	0.014	29.320	0.015	0.015	0.000	0.000	0.000	0.000
288	B	295	GLY	0	0.006	-0.001	26.654	0.007	0.007	0.000	0.000	0.000	0.000
289	B	296	SER	0	-0.064	-0.035	25.305	0.028	0.028	0.000	0.000	0.000	0.000
290	B	297	ASN	0	-0.001	-0.050	21.844	-0.020	-0.020	0.000	0.000	0.000	0.000
291	B	298	ALA	0	-0.004	0.009	24.499	-0.010	-0.010	0.000	0.000	0.000	0.000
292	B	299	ALA	0	-0.024	-0.011	27.710	-0.006	-0.006	0.000	0.000	0.000	0.000
293	B	300	HIS	0	0.002	0.008	30.451	-0.004	-0.004	0.000	0.000	0.000	0.000
294	B	301	ILE	0	0.015	-0.005	32.770	-0.006	-0.006	0.000	0.000	0.000	0.000
295	B	302	ALA	0	-0.007	0.004	36.288	0.001	0.001	0.000	0.000	0.000	0.000
296	B	303	VAL	0	0.005	0.003	39.798	-0.001	-0.001	0.000	0.000	0.000	0.000
297	B	304	ALA	0	-0.010	-0.006	42.405	0.001	0.001	0.000	0.000	0.000	0.000
298	B	305	VAL	0	0.000	-0.012	46.204	-0.001	-0.001	0.000	0.000	0.000	0.000
299	B	306	ASP	-1	-0.896	-0.931	49.141	0.038	0.038	0.000	0.000	0.000	0.000
300	B	307	GLU	-1	-0.932	-0.994	51.926	0.030	0.030	0.000	0.000	0.000	0.000
301	B	308	ASP	-1	-0.904	-0.938	54.705	0.027	0.027	0.000	0.000	0.000	0.000
302	B	309	ALA	0	-0.050	-0.021	53.323	-0.002	-0.002	0.000	0.000	0.000	0.000
303	B	310	GLN	0	-0.038	-0.009	53.531	-0.003	-0.003	0.000	0.000	0.000	0.000
304	B	311	THR	0	-0.037	-0.027	48.570	-0.002	-0.002	0.000	0.000	0.000	0.000
305	B	312	PHE	0	0.032	0.022	41.047	0.002	0.002	0.000	0.000	0.000	0.000
306	B	313	VAL	0	0.014	-0.008	44.328	0.000	0.000	0.000	0.000	0.000	0.000
307	B	314	ALA	0	0.017	0.015	39.376	0.002	0.002	0.000	0.000	0.000	0.000
308	B	315	ILE	0	-0.035	-0.015	39.224	0.000	0.000	0.000	0.000	0.000	0.000
309	B	316	ALA	0	0.043	0.016	34.201	0.003	0.003	0.000	0.000	0.000	0.000
310	B	317	ALA	0	-0.037	-0.011	34.602	-0.002	-0.002	0.000	0.000	0.000	0.000
311	B	318	ILE	0	0.032	0.012	29.052	0.007	0.007	0.000	0.000	0.000	0.000
312	B	319	ASP	-1	-0.692	-0.841	27.688	0.203	0.203	0.000	0.000	0.000	0.000
313	B	320	ASN	0	0.026	-0.001	27.916	0.012	0.012	0.000	0.000	0.000	0.000
314	B	321	LEU	0	0.016	0.008	25.716	-0.001	-0.001	0.000	0.000	0.000	0.000
315	B	322	VAL	0	-0.008	0.010	22.509	0.020	0.020	0.000	0.000	0.000	0.000
316	B	323	LYS	1	0.845	0.906	23.398	-0.194	-0.194	0.000	0.000	0.000	0.000
317	B	324	GLY	0	-0.038	-0.016	25.138	-0.012	-0.012	0.000	0.000	0.000	0.000
318	B	325	THR	0	-0.004	-0.021	22.983	-0.020	-0.020	0.000	0.000	0.000	0.000
319	B	326	ALA	0	0.010	0.008	20.063	0.006	0.006	0.000	0.000	0.000	0.000
320	B	327	GLY	0	0.018	-0.003	18.978	0.042	0.042	0.000	0.000	0.000	0.000
321	B	328	ALA	0	0.028	0.030	19.425	0.028	0.028	0.000	0.000	0.000	0.000
322	B	329	ALA	0	-0.003	0.003	17.649	0.003	0.003	0.000	0.000	0.000	0.000
323	B	330	VAL	0	0.019	-0.004	14.108	0.022	0.022	0.000	0.000	0.000	0.000
324	B	331	GLN	0	-0.035	-0.013	14.729	0.067	0.067	0.000	0.000	0.000	0.000
325	B	332	SER	0	0.008	-0.014	16.275	-0.006	-0.006	0.000	0.000	0.000	0.000
326	B	333	MET	0	-0.018	-0.002	10.215	-0.038	-0.038	0.000	0.000	0.000	0.000
327	B	334	ASN	0	-0.052	-0.024	11.532	0.217	0.217	0.000	0.000	0.000	0.000
328	B	335	LEU	0	-0.005	0.001	12.270	0.019	0.019	0.000	0.000	0.000	0.000
329	B	336	ALA	0	-0.016	-0.006	12.124	-0.059	-0.059	0.000	0.000	0.000	0.000
330	B	337	LEU	0	-0.055	-0.033	6.451	-0.186	-0.186	0.000	0.000	0.000	0.000
331	B	338	GLY	0	-0.032	0.003	8.655	0.133	0.133	0.000	0.000	0.000	0.000
332	B	339	TRP	0	-0.060	-0.035	4.997	-0.099	-0.099	0.000	0.000	0.000	0.000
333	B	340	PRO	0	0.035	0.012	11.229	-0.173	-0.173	0.000	0.000	0.000	0.000
334	B	341	GLU	-1	-0.720	-0.826	14.691	0.286	0.286	0.000	0.000	0.000	0.000
335	B	342	THR	0	0.013	-0.003	16.943	-0.004	-0.004	0.000	0.000	0.000	0.000
336	B	343	ASP	-1	-0.862	-0.933	12.351	1.060	1.060	0.000	0.000	0.000	0.000
337	B	344	GLY	0	0.001	-0.007	15.605	0.006	0.006	0.000	0.000	0.000	0.000
338	B	345	LEU	0	-0.103	-0.024	16.819	-0.064	-0.064	0.000	0.000	0.000	0.000
339	B	346	SER	0	0.049	0.029	19.905	-0.032	-0.032	0.000	0.000	0.000	0.000
340	B	347	VAL	0	0.038	0.011	23.251	-0.013	-0.013	0.000	0.000	0.000	0.000
341	B	348	VAL	0	-0.046	-0.025	26.406	-0.025	-0.025	0.000	0.000	0.000	0.000
342	B	349	GLY	0	0.000	0.014	28.099	0.015	0.015	0.000	0.000	0.000	0.000
343	B	350	VAL	0	-0.052	-0.035	28.500	0.002	0.002	0.000	0.000	0.000	0.000
344	B	351	ALA	0	-0.025	-0.013	31.349	-0.011	-0.011	0.000	0.000	0.000	0.000
345	B	352	PRO	0	0.000	0.005	35.121	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:8:ASN)