FMO DATABASE

FMODB ID: J2Q79

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:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
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
LigandCharge	CSD=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4866821.225506
FMO2-HF: Nuclear repulsion	4743772.693829
FMO2-HF: Total energy	-123048.531677
FMO2-MP2: Total energy	-123413.518913

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.
3.532	-0.978	0.768	6.38	-2.639	-0.013

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 : 0.000 / q_NPA : 0.019

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	B	10	THR	0	0.003	-0.010	2.729	2.465	-2.987	0.756	6.590	-1.894	-0.012
4	B	11	LYS	1	0.800	0.887	3.544	3.475	3.639	0.009	-0.011	-0.163	0.000
5	B	12	VAL	0	0.014	-0.003	6.934	-0.110	-0.110	0.000	0.000	0.000	0.000
6	B	13	ALA	0	0.034	0.034	9.564	0.079	0.079	0.000	0.000	0.000	0.000
7	B	14	VAL	0	-0.024	-0.021	13.126	0.040	0.040	0.000	0.000	0.000	0.000
8	B	15	ALA	0	0.007	0.011	16.341	-0.022	-0.022	0.000	0.000	0.000	0.000
9	B	16	GLY	0	0.027	0.004	19.635	0.010	0.010	0.000	0.000	0.000	0.000
10	B	17	ALA	0	-0.004	0.002	19.914	0.018	0.018	0.000	0.000	0.000	0.000
11	B	18	SER	0	0.055	0.041	21.558	0.022	0.022	0.000	0.000	0.000	0.000
12	B	19	GLY	0	0.014	0.010	24.708	-0.002	-0.002	0.000	0.000	0.000	0.000
13	B	20	TYR	0	-0.011	-0.027	24.658	0.021	0.021	0.000	0.000	0.000	0.000
14	B	21	ALA	0	0.027	0.021	22.609	0.021	0.021	0.000	0.000	0.000	0.000
15	B	22	GLY	0	0.057	0.030	20.165	0.028	0.028	0.000	0.000	0.000	0.000
16	B	23	GLY	0	0.037	0.015	20.063	0.034	0.034	0.000	0.000	0.000	0.000
17	B	24	GLU	-1	-0.749	-0.835	21.637	0.370	0.370	0.000	0.000	0.000	0.000
18	B	25	ILE	0	0.003	-0.008	15.831	0.044	0.044	0.000	0.000	0.000	0.000
19	B	26	LEU	0	0.000	-0.001	15.981	0.076	0.076	0.000	0.000	0.000	0.000
20	B	27	ARG	1	0.798	0.878	17.766	-0.339	-0.339	0.000	0.000	0.000	0.000
21	B	28	LEU	0	-0.023	-0.007	17.143	0.038	0.038	0.000	0.000	0.000	0.000
22	B	29	LEU	0	-0.005	-0.012	11.439	0.097	0.097	0.000	0.000	0.000	0.000
23	B	30	LEU	0	-0.038	-0.024	13.954	0.135	0.135	0.000	0.000	0.000	0.000
24	B	31	GLY	0	-0.024	0.004	16.487	0.020	0.020	0.000	0.000	0.000	0.000
25	B	32	HIS	0	-0.024	-0.019	10.476	0.124	0.124	0.000	0.000	0.000	0.000
26	B	33	PRO	0	-0.007	0.000	12.211	0.089	0.089	0.000	0.000	0.000	0.000
27	B	34	ALA	0	0.035	0.013	7.247	0.196	0.196	0.000	0.000	0.000	0.000
28	B	35	TYR	0	-0.054	-0.024	8.102	0.417	0.417	0.000	0.000	0.000	0.000
29	B	36	ALA	0	-0.026	-0.009	10.546	-0.008	-0.008	0.000	0.000	0.000	0.000
30	B	37	ASP	-1	-0.823	-0.896	7.873	3.497	3.497	0.000	0.000	0.000	0.000
31	B	38	GLY	0	0.006	0.012	7.574	0.374	0.374	0.000	0.000	0.000	0.000
32	B	39	ARG	1	0.746	0.859	3.675	-2.399	-2.066	0.003	-0.051	-0.285	0.000
33	B	40	LEU	0	-0.032	-0.006	3.944	-0.848	-0.508	0.002	-0.133	-0.210	-0.001
34	B	41	ARG	1	0.930	0.957	6.156	-2.527	-2.527	0.000	0.000	0.000	0.000
35	B	42	ILE	0	0.042	0.030	8.664	-0.296	-0.296	0.000	0.000	0.000	0.000
36	B	43	GLY	0	0.001	0.013	11.664	0.003	0.003	0.000	0.000	0.000	0.000
37	B	44	ALA	0	0.039	0.016	12.493	0.049	0.049	0.000	0.000	0.000	0.000
38	B	45	LEU	0	-0.046	-0.028	15.694	0.032	0.032	0.000	0.000	0.000	0.000
39	B	46	THR	0	0.022	0.025	18.326	-0.016	-0.016	0.000	0.000	0.000	0.000
40	B	47	ALA	0	0.013	-0.006	20.906	0.019	0.019	0.000	0.000	0.000	0.000
41	B	48	ALA	0	0.027	0.015	24.395	-0.013	-0.013	0.000	0.000	0.000	0.000
42	B	49	THR	0	0.032	0.013	27.306	-0.008	-0.008	0.000	0.000	0.000	0.000
43	B	50	SER	0	-0.056	-0.034	28.122	0.014	0.014	0.000	0.000	0.000	0.000
44	B	51	ALA	0	0.027	0.041	26.201	0.011	0.011	0.000	0.000	0.000	0.000
45	B	52	GLY	0	-0.009	-0.005	26.468	-0.010	-0.010	0.000	0.000	0.000	0.000
46	B	53	SER	0	-0.025	-0.009	28.189	0.010	0.010	0.000	0.000	0.000	0.000
47	B	54	THR	0	-0.033	-0.043	25.873	0.009	0.009	0.000	0.000	0.000	0.000
48	B	55	LEU	0	0.028	0.002	20.688	-0.005	-0.005	0.000	0.000	0.000	0.000
49	B	56	GLY	0	0.009	-0.006	24.730	0.005	0.005	0.000	0.000	0.000	0.000
50	B	57	GLU	-1	-0.866	-0.898	27.419	0.131	0.131	0.000	0.000	0.000	0.000
51	B	58	HIS	0	-0.065	-0.030	26.222	-0.006	-0.006	0.000	0.000	0.000	0.000
52	B	59	HIS	0	-0.062	-0.035	23.469	-0.001	-0.001	0.000	0.000	0.000	0.000
53	B	60	PRO	0	0.052	0.033	25.798	0.024	0.024	0.000	0.000	0.000	0.000
54	B	61	HIS	0	-0.016	-0.003	24.069	-0.004	-0.004	0.000	0.000	0.000	0.000
55	B	62	LEU	0	-0.036	-0.008	20.689	0.031	0.031	0.000	0.000	0.000	0.000
56	B	63	THR	0	0.038	0.007	22.885	0.018	0.018	0.000	0.000	0.000	0.000
57	B	64	PRO	0	-0.017	-0.008	19.514	-0.011	-0.011	0.000	0.000	0.000	0.000
58	B	65	LEU	0	-0.019	-0.016	16.533	0.025	0.025	0.000	0.000	0.000	0.000
59	B	66	ALA	0	0.000	0.012	20.681	-0.036	-0.036	0.000	0.000	0.000	0.000
60	B	67	HIS	0	0.024	0.009	20.236	-0.048	-0.048	0.000	0.000	0.000	0.000
61	B	68	ARG	1	0.814	0.905	14.353	-0.426	-0.426	0.000	0.000	0.000	0.000
62	B	69	VAL	0	0.020	0.012	21.807	-0.008	-0.008	0.000	0.000	0.000	0.000
63	B	70	VAL	0	-0.012	0.006	21.917	0.004	0.004	0.000	0.000	0.000	0.000
64	B	71	GLU	-1	-0.850	-0.937	18.686	0.046	0.046	0.000	0.000	0.000	0.000
65	B	72	PRO	0	0.052	0.004	22.798	0.011	0.011	0.000	0.000	0.000	0.000
66	B	73	THR	0	-0.069	-0.044	21.548	-0.003	-0.003	0.000	0.000	0.000	0.000
67	B	74	GLU	-1	-0.925	-0.959	21.473	-0.080	-0.080	0.000	0.000	0.000	0.000
68	B	75	ALA	0	0.032	0.000	19.518	-0.004	-0.004	0.000	0.000	0.000	0.000
69	B	76	ALA	0	-0.011	0.005	18.550	-0.038	-0.038	0.000	0.000	0.000	0.000
70	B	77	VAL	0	0.011	0.005	18.076	-0.032	-0.032	0.000	0.000	0.000	0.000
71	B	78	LEU	0	-0.032	-0.019	15.646	0.006	0.006	0.000	0.000	0.000	0.000
72	B	79	GLY	0	0.041	0.035	14.312	-0.047	-0.047	0.000	0.000	0.000	0.000
73	B	80	GLY	0	-0.035	-0.019	12.160	0.028	0.028	0.000	0.000	0.000	0.000
74	B	81	HIS	0	-0.020	-0.010	9.309	-0.035	-0.035	0.000	0.000	0.000	0.000
75	B	82	ASP	-1	-0.770	-0.858	4.846	-2.853	-2.871	-0.001	-0.003	0.022	0.000
76	B	83	ALA	0	0.006	0.004	7.470	0.204	0.204	0.000	0.000	0.000	0.000
77	B	84	VAL	0	0.004	-0.004	9.613	0.001	0.001	0.000	0.000	0.000	0.000
78	B	85	PHE	0	0.050	0.024	11.791	0.008	0.008	0.000	0.000	0.000	0.000
79	B	86	LEU	0	0.022	0.005	15.666	-0.014	-0.014	0.000	0.000	0.000	0.000
80	B	87	ALA	0	0.038	0.020	19.221	0.008	0.008	0.000	0.000	0.000	0.000
81	B	88	LEU	0	-0.043	-0.033	20.991	0.003	0.003	0.000	0.000	0.000	0.000
82	B	89	PRO	0	0.023	0.014	24.181	-0.014	-0.014	0.000	0.000	0.000	0.000
83	B	90	HIS	0	-0.033	-0.020	26.324	-0.011	-0.011	0.000	0.000	0.000	0.000
84	B	91	GLY	0	-0.058	-0.026	27.410	-0.010	-0.010	0.000	0.000	0.000	0.000
85	B	92	HIS	1	0.777	0.855	27.613	-0.031	-0.031	0.000	0.000	0.000	0.000
86	B	93	SER	0	0.030	-0.007	22.305	-0.009	-0.009	0.000	0.000	0.000	0.000
87	B	94	ALA	0	0.008	0.012	23.611	-0.017	-0.017	0.000	0.000	0.000	0.000
88	B	95	VAL	0	-0.002	-0.001	24.723	-0.015	-0.015	0.000	0.000	0.000	0.000
89	B	96	LEU	0	0.009	0.000	20.471	-0.016	-0.016	0.000	0.000	0.000	0.000
90	B	97	ALA	0	0.009	-0.006	19.854	-0.024	-0.024	0.000	0.000	0.000	0.000
91	B	98	GLN	0	-0.038	-0.013	20.158	-0.018	-0.018	0.000	0.000	0.000	0.000
92	B	99	GLN	0	-0.045	-0.017	21.435	-0.014	-0.014	0.000	0.000	0.000	0.000
93	B	100	LEU	0	0.012	0.010	15.776	-0.029	-0.029	0.000	0.000	0.000	0.000
94	B	101	SER	0	0.041	0.018	13.228	0.037	0.037	0.000	0.000	0.000	0.000
95	B	102	PRO	0	0.006	-0.005	14.906	0.029	0.029	0.000	0.000	0.000	0.000
96	B	103	GLU	-1	-0.819	-0.894	8.947	-0.708	-0.708	0.000	0.000	0.000	0.000
97	B	104	THR	0	-0.047	-0.008	10.132	-0.070	-0.070	0.000	0.000	0.000	0.000
98	B	105	LEU	0	-0.002	-0.011	9.185	0.086	0.086	0.000	0.000	0.000	0.000
99	B	106	ILE	0	-0.045	-0.009	11.432	0.055	0.055	0.000	0.000	0.000	0.000
100	B	107	ILE	0	0.001	-0.006	12.282	0.024	0.024	0.000	0.000	0.000	0.000
101	B	108	ASP	-1	-0.779	-0.874	16.151	0.065	0.065	0.000	0.000	0.000	0.000
102	B	109	CYS	0	-0.037	-0.014	19.502	0.029	0.029	0.000	0.000	0.000	0.000
103	B	110	GLY	0	0.036	0.047	21.913	0.003	0.003	0.000	0.000	0.000	0.000
104	B	111	ALA	0	0.025	-0.008	24.908	0.004	0.004	0.000	0.000	0.000	0.000
105	B	112	ASP	-1	-0.796	-0.889	25.806	0.008	0.008	0.000	0.000	0.000	0.000
106	B	113	PHE	0	0.000	0.015	23.068	-0.013	-0.013	0.000	0.000	0.000	0.000
107	B	114	ARG	1	0.824	0.895	25.152	-0.103	-0.103	0.000	0.000	0.000	0.000
108	B	115	LEU	0	-0.009	-0.001	26.744	0.004	0.004	0.000	0.000	0.000	0.000
109	B	116	THR	0	0.025	-0.001	28.575	-0.006	-0.006	0.000	0.000	0.000	0.000
110	B	117	ASP	-1	-0.886	-0.934	30.867	-0.003	-0.003	0.000	0.000	0.000	0.000
111	B	118	ALA	0	0.059	0.024	34.295	0.004	0.004	0.000	0.000	0.000	0.000
112	B	119	ALA	0	0.052	0.035	35.133	0.001	0.001	0.000	0.000	0.000	0.000
113	B	120	VAL	0	-0.049	-0.035	36.229	0.004	0.004	0.000	0.000	0.000	0.000
114	B	121	TRP	0	-0.006	-0.001	30.154	0.008	0.008	0.000	0.000	0.000	0.000
115	B	122	GLU	-1	-0.852	-0.936	35.067	-0.017	-0.017	0.000	0.000	0.000	0.000
116	B	123	ARG	1	0.895	0.962	37.598	-0.021	-0.021	0.000	0.000	0.000	0.000
117	B	124	PHE	0	-0.030	-0.013	36.743	0.003	0.003	0.000	0.000	0.000	0.000
118	B	125	TYR	0	-0.049	-0.031	31.841	0.009	0.009	0.000	0.000	0.000	0.000
119	B	126	GLY	0	-0.018	0.015	35.991	0.000	0.000	0.000	0.000	0.000	0.000
120	B	127	SER	0	-0.028	-0.020	33.289	-0.003	-0.003	0.000	0.000	0.000	0.000
121	B	128	SER	0	0.012	0.003	33.412	0.001	0.001	0.000	0.000	0.000	0.000
122	B	129	HIS	0	-0.038	-0.027	30.009	-0.007	-0.007	0.000	0.000	0.000	0.000
123	B	130	ALA	0	-0.012	0.006	27.335	-0.008	-0.008	0.000	0.000	0.000	0.000
124	B	131	GLY	0	0.020	0.013	27.026	-0.015	-0.015	0.000	0.000	0.000	0.000
125	B	132	SER	0	-0.047	-0.027	26.081	0.011	0.011	0.000	0.000	0.000	0.000
126	B	133	TRP	0	-0.037	-0.029	19.173	-0.016	-0.016	0.000	0.000	0.000	0.000
127	B	134	PRO	0	0.008	0.003	19.051	0.010	0.010	0.000	0.000	0.000	0.000
128	B	135	TYR	0	0.003	-0.017	20.830	0.019	0.019	0.000	0.000	0.000	0.000
129	B	136	GLY	0	0.031	0.011	20.230	0.011	0.011	0.000	0.000	0.000	0.000
130	B	137	LEU	0	-0.049	-0.041	21.000	0.024	0.024	0.000	0.000	0.000	0.000
131	B	138	PRO	0	-0.008	-0.008	19.669	-0.021	-0.021	0.000	0.000	0.000	0.000
132	B	139	GLU	-1	-0.766	-0.860	22.345	0.260	0.260	0.000	0.000	0.000	0.000
133	B	140	LEU	0	-0.029	0.000	25.777	-0.017	-0.017	0.000	0.000	0.000	0.000
134	B	141	PRO	0	0.015	-0.007	26.508	0.005	0.005	0.000	0.000	0.000	0.000
135	B	142	GLY	0	0.028	0.027	25.885	-0.011	-0.011	0.000	0.000	0.000	0.000
136	B	143	ALA	0	-0.013	-0.002	23.720	-0.008	-0.008	0.000	0.000	0.000	0.000
137	B	144	ARG	1	0.750	0.793	19.850	-0.271	-0.271	0.000	0.000	0.000	0.000
138	B	145	ASP	-1	-0.856	-0.912	19.576	0.134	0.134	0.000	0.000	0.000	0.000
139	B	146	GLN	0	-0.054	-0.019	20.098	-0.030	-0.030	0.000	0.000	0.000	0.000
140	B	147	LEU	0	0.001	-0.003	16.982	-0.015	-0.015	0.000	0.000	0.000	0.000
141	B	148	ARG	1	0.807	0.884	15.373	-0.134	-0.134	0.000	0.000	0.000	0.000
142	B	149	GLY	0	-0.002	0.012	12.083	-0.074	-0.074	0.000	0.000	0.000	0.000
143	B	150	THR	0	-0.018	0.000	13.059	-0.125	-0.125	0.000	0.000	0.000	0.000
144	B	151	ARG	1	0.835	0.901	8.873	0.371	0.371	0.000	0.000	0.000	0.000
145	B	152	ARG	1	0.771	0.886	13.615	0.157	0.157	0.000	0.000	0.000	0.000
146	B	153	ILE	0	0.035	0.023	14.229	0.023	0.023	0.000	0.000	0.000	0.000
147	B	154	ALA	0	0.000	0.011	18.046	-0.010	-0.010	0.000	0.000	0.000	0.000
148	B	155	VAL	0	-0.018	-0.017	19.399	0.014	0.014	0.000	0.000	0.000	0.000
149	B	156	PRO	0	-0.005	0.010	21.933	-0.020	-0.020	0.000	0.000	0.000	0.000
150	B	157	GLY	0	-0.009	0.006	25.510	0.005	0.005	0.000	0.000	0.000	0.000
151	B	158	CSD	-1	-0.874	-0.926	28.312	0.146	0.146	0.000	0.000	0.000	0.000
152	B	159	TYR	0	0.059	-0.003	29.369	-0.001	-0.001	0.000	0.000	0.000	0.000
153	B	160	PRO	0	-0.023	-0.002	29.744	-0.001	-0.001	0.000	0.000	0.000	0.000
154	B	161	THR	0	0.008	0.007	26.728	0.001	0.001	0.000	0.000	0.000	0.000
155	B	162	ALA	0	-0.028	-0.014	29.335	0.002	0.002	0.000	0.000	0.000	0.000
156	B	163	ALA	0	0.027	-0.005	32.340	-0.003	-0.003	0.000	0.000	0.000	0.000
157	B	164	LEU	0	-0.015	-0.002	29.943	-0.006	-0.006	0.000	0.000	0.000	0.000
158	B	165	LEU	0	0.010	0.013	28.000	-0.003	-0.003	0.000	0.000	0.000	0.000
159	B	166	ALA	0	0.012	0.015	32.254	0.000	0.000	0.000	0.000	0.000	0.000
160	B	167	LEU	0	-0.007	0.013	35.596	-0.006	-0.006	0.000	0.000	0.000	0.000
161	B	168	PHE	0	0.042	0.017	30.331	-0.008	-0.008	0.000	0.000	0.000	0.000
162	B	169	PRO	0	0.000	0.002	33.998	-0.008	-0.008	0.000	0.000	0.000	0.000
163	B	170	ALA	0	0.020	0.015	36.425	-0.005	-0.005	0.000	0.000	0.000	0.000
164	B	171	LEU	0	-0.043	-0.016	37.983	-0.006	-0.006	0.000	0.000	0.000	0.000
165	B	172	ALA	0	0.022	0.008	35.762	-0.006	-0.006	0.000	0.000	0.000	0.000
166	B	173	ALA	0	-0.056	-0.022	37.825	-0.003	-0.003	0.000	0.000	0.000	0.000
167	B	174	ASP	-1	-0.879	-0.919	40.826	0.038	0.038	0.000	0.000	0.000	0.000
168	B	175	LEU	0	-0.047	-0.003	42.254	-0.001	-0.001	0.000	0.000	0.000	0.000
169	B	176	ILE	0	-0.001	-0.003	41.092	0.001	0.001	0.000	0.000	0.000	0.000
170	B	177	GLU	-1	-0.883	-0.941	45.412	0.037	0.037	0.000	0.000	0.000	0.000
171	B	178	PRO	0	0.029	0.010	43.184	0.004	0.004	0.000	0.000	0.000	0.000
172	B	179	ALA	0	-0.007	0.009	43.357	0.000	0.000	0.000	0.000	0.000	0.000
173	B	180	VAL	0	0.003	0.001	40.116	0.002	0.002	0.000	0.000	0.000	0.000
174	B	181	THR	0	-0.031	-0.028	43.594	-0.004	-0.004	0.000	0.000	0.000	0.000
175	B	182	VAL	0	-0.015	-0.003	37.810	0.005	0.005	0.000	0.000	0.000	0.000
176	B	183	VAL	0	0.008	0.000	41.253	-0.003	-0.003	0.000	0.000	0.000	0.000
177	B	184	ALA	0	0.006	0.000	37.079	0.005	0.005	0.000	0.000	0.000	0.000
178	B	185	VAL	0	0.011	0.019	39.011	-0.002	-0.002	0.000	0.000	0.000	0.000
179	B	186	SER	0	0.005	-0.006	34.109	0.007	0.007	0.000	0.000	0.000	0.000
180	B	187	GLY	0	0.029	0.018	34.796	-0.006	-0.006	0.000	0.000	0.000	0.000
181	B	188	THR	0	0.030	-0.008	34.321	0.003	0.003	0.000	0.000	0.000	0.000
182	B	189	SER	0	-0.029	-0.023	30.101	-0.003	-0.003	0.000	0.000	0.000	0.000
183	B	190	GLY	0	0.049	0.025	30.792	0.002	0.002	0.000	0.000	0.000	0.000
184	B	191	ALA	0	-0.045	-0.011	31.902	-0.007	-0.007	0.000	0.000	0.000	0.000
185	B	192	GLY	0	-0.008	0.007	30.230	-0.007	-0.007	0.000	0.000	0.000	0.000
186	B	193	ARG	1	0.787	0.864	27.852	-0.164	-0.164	0.000	0.000	0.000	0.000
187	B	194	ALA	0	-0.005	0.003	31.749	-0.003	-0.003	0.000	0.000	0.000	0.000
188	B	195	ALA	0	0.010	0.003	34.222	0.000	0.000	0.000	0.000	0.000	0.000
189	B	196	THR	0	-0.021	-0.031	37.379	-0.005	-0.005	0.000	0.000	0.000	0.000
190	B	197	THR	0	0.071	0.013	40.469	0.004	0.004	0.000	0.000	0.000	0.000
191	B	198	ASP	-1	-0.859	-0.908	41.625	0.067	0.067	0.000	0.000	0.000	0.000
192	B	199	LEU	0	-0.039	-0.010	36.310	0.004	0.004	0.000	0.000	0.000	0.000
193	B	200	LEU	0	-0.004	0.018	39.510	0.007	0.007	0.000	0.000	0.000	0.000
194	B	201	GLY	0	0.016	-0.004	41.526	0.000	0.000	0.000	0.000	0.000	0.000
195	B	202	ALA	0	-0.022	-0.012	42.429	0.001	0.001	0.000	0.000	0.000	0.000
196	B	203	GLU	-1	-0.882	-0.930	44.511	0.068	0.068	0.000	0.000	0.000	0.000
197	B	204	VAL	0	-0.064	-0.021	40.051	0.000	0.000	0.000	0.000	0.000	0.000
198	B	205	ILE	0	-0.002	-0.022	42.545	0.003	0.003	0.000	0.000	0.000	0.000
199	B	206	GLY	0	-0.022	-0.009	44.702	-0.004	-0.004	0.000	0.000	0.000	0.000
200	B	207	SER	0	-0.046	-0.003	45.785	-0.005	-0.005	0.000	0.000	0.000	0.000
201	B	208	ALA	0	0.013	-0.012	44.433	0.006	0.006	0.000	0.000	0.000	0.000
202	B	209	ARG	1	0.891	0.944	41.256	-0.082	-0.082	0.000	0.000	0.000	0.000
203	B	210	ALA	0	0.028	0.020	43.273	0.004	0.004	0.000	0.000	0.000	0.000
204	B	211	TYR	0	-0.028	-0.033	36.378	-0.005	-0.005	0.000	0.000	0.000	0.000
205	B	212	ASN	0	-0.013	-0.018	38.539	0.000	0.000	0.000	0.000	0.000	0.000
206	B	213	ILE	0	0.076	0.038	42.028	0.000	0.000	0.000	0.000	0.000	0.000
207	B	214	ALA	0	0.006	-0.006	44.448	-0.003	-0.003	0.000	0.000	0.000	0.000
208	B	215	GLY	0	0.036	0.033	42.053	-0.003	-0.003	0.000	0.000	0.000	0.000
209	B	216	VAL	0	-0.017	-0.009	41.760	-0.002	-0.002	0.000	0.000	0.000	0.000
210	B	217	HIS	0	0.000	0.007	34.319	-0.006	-0.006	0.000	0.000	0.000	0.000
211	B	218	ARG	1	0.904	0.940	34.090	-0.037	-0.037	0.000	0.000	0.000	0.000
212	B	219	HIS	0	0.029	0.014	30.328	0.000	0.000	0.000	0.000	0.000	0.000
213	B	220	THR	0	-0.006	-0.008	34.274	0.003	0.003	0.000	0.000	0.000	0.000
214	B	221	PRO	0	-0.011	-0.004	34.859	0.000	0.000	0.000	0.000	0.000	0.000
215	B	222	GLU	-1	-0.742	-0.839	28.683	0.096	0.096	0.000	0.000	0.000	0.000
216	B	223	ILE	0	0.009	0.006	32.525	0.004	0.004	0.000	0.000	0.000	0.000
217	B	224	ALA	0	0.012	-0.002	34.582	0.000	0.000	0.000	0.000	0.000	0.000
218	B	225	GLN	0	0.002	0.002	29.306	-0.010	-0.010	0.000	0.000	0.000	0.000
219	B	226	GLY	0	0.026	0.004	31.407	-0.002	-0.002	0.000	0.000	0.000	0.000
220	B	227	LEU	0	-0.006	-0.010	32.197	0.002	0.002	0.000	0.000	0.000	0.000
221	B	228	ARG	1	0.919	0.941	35.654	-0.034	-0.034	0.000	0.000	0.000	0.000
222	B	229	ALA	0	-0.032	0.002	31.379	-0.005	-0.005	0.000	0.000	0.000	0.000
223	B	230	VAL	0	-0.057	-0.030	33.074	0.002	0.002	0.000	0.000	0.000	0.000
224	B	231	THR	0	-0.030	-0.019	35.485	0.000	0.000	0.000	0.000	0.000	0.000
225	B	232	ASP	-1	-0.892	-0.940	39.040	0.024	0.024	0.000	0.000	0.000	0.000
226	B	233	ARG	1	0.829	0.904	41.463	-0.041	-0.041	0.000	0.000	0.000	0.000
227	B	234	ASP	-1	-0.897	-0.959	42.251	0.022	0.022	0.000	0.000	0.000	0.000
228	B	235	VAL	0	-0.075	-0.014	38.708	0.002	0.002	0.000	0.000	0.000	0.000
229	B	236	SER	0	-0.049	-0.022	41.959	-0.003	-0.003	0.000	0.000	0.000	0.000
230	B	237	VAL	0	0.020	0.004	38.652	0.003	0.003	0.000	0.000	0.000	0.000
231	B	238	SER	0	-0.026	0.008	41.989	-0.002	-0.002	0.000	0.000	0.000	0.000
232	B	239	PHE	0	0.025	-0.013	36.362	0.005	0.005	0.000	0.000	0.000	0.000
233	B	240	THR	0	-0.034	-0.018	41.609	-0.005	-0.005	0.000	0.000	0.000	0.000
234	B	241	PRO	0	-0.006	0.023	37.957	0.005	0.005	0.000	0.000	0.000	0.000
235	B	242	VAL	0	-0.013	-0.028	39.793	-0.006	-0.006	0.000	0.000	0.000	0.000
236	B	243	LEU	0	-0.018	0.004	37.180	0.007	0.007	0.000	0.000	0.000	0.000
237	B	244	ILE	0	0.042	0.009	38.427	-0.006	-0.006	0.000	0.000	0.000	0.000
238	B	245	PRO	0	0.003	0.022	39.963	0.005	0.005	0.000	0.000	0.000	0.000
239	B	246	ALA	0	-0.001	-0.007	36.913	0.005	0.005	0.000	0.000	0.000	0.000
240	B	247	SER	0	0.028	0.013	33.555	-0.003	-0.003	0.000	0.000	0.000	0.000
241	B	248	ARG	1	0.749	0.845	25.683	-0.264	-0.264	0.000	0.000	0.000	0.000
242	B	249	GLY	0	-0.009	0.002	31.778	-0.005	-0.005	0.000	0.000	0.000	0.000
243	B	250	ILE	0	-0.043	-0.022	31.929	-0.010	-0.010	0.000	0.000	0.000	0.000
244	B	251	LEU	0	-0.008	-0.008	34.318	0.010	0.010	0.000	0.000	0.000	0.000
245	B	252	ALA	0	0.008	-0.002	35.840	-0.009	-0.009	0.000	0.000	0.000	0.000
246	B	253	THR	0	0.007	0.016	37.686	0.003	0.003	0.000	0.000	0.000	0.000
247	B	254	CYS	0	-0.070	-0.027	38.451	-0.004	-0.004	0.000	0.000	0.000	0.000
248	B	255	THR	0	0.028	0.011	41.152	0.001	0.001	0.000	0.000	0.000	0.000
249	B	256	ALA	0	0.017	0.010	43.672	-0.002	-0.002	0.000	0.000	0.000	0.000
250	B	257	ARG	1	0.906	0.961	45.656	-0.042	-0.042	0.000	0.000	0.000	0.000
251	B	258	THR	0	-0.015	-0.029	47.085	0.001	0.001	0.000	0.000	0.000	0.000
252	B	259	ARG	1	0.931	0.967	49.031	-0.040	-0.040	0.000	0.000	0.000	0.000
253	B	260	SER	0	0.001	0.006	47.064	-0.003	-0.003	0.000	0.000	0.000	0.000
254	B	261	PRO	0	0.022	0.020	49.264	0.002	0.002	0.000	0.000	0.000	0.000
255	B	262	LEU	0	0.069	0.025	45.324	0.002	0.002	0.000	0.000	0.000	0.000
256	B	263	SER	0	0.012	0.009	45.557	0.004	0.004	0.000	0.000	0.000	0.000
257	B	264	GLN	0	0.028	0.010	44.876	0.003	0.003	0.000	0.000	0.000	0.000
258	B	265	LEU	0	0.008	0.010	42.857	0.003	0.003	0.000	0.000	0.000	0.000
259	B	266	ARG	1	0.815	0.892	39.859	-0.109	-0.109	0.000	0.000	0.000	0.000
260	B	267	ALA	0	0.017	0.015	39.999	0.006	0.006	0.000	0.000	0.000	0.000
261	B	268	ALA	0	-0.007	0.000	39.174	0.003	0.003	0.000	0.000	0.000	0.000
262	B	269	TYR	0	-0.008	-0.041	36.281	0.003	0.003	0.000	0.000	0.000	0.000
263	B	270	GLU	-1	-0.833	-0.906	35.194	0.123	0.123	0.000	0.000	0.000	0.000
264	B	271	LYS	1	0.918	0.959	34.902	-0.078	-0.078	0.000	0.000	0.000	0.000
265	B	272	ALA	0	-0.040	-0.018	32.818	0.003	0.003	0.000	0.000	0.000	0.000
266	B	273	TYR	0	-0.004	-0.037	30.393	0.010	0.010	0.000	0.000	0.000	0.000
267	B	274	HIS	0	-0.078	-0.032	30.786	0.016	0.016	0.000	0.000	0.000	0.000
268	B	275	ALA	0	-0.008	-0.001	27.726	0.006	0.006	0.000	0.000	0.000	0.000
269	B	276	GLU	-1	-0.752	-0.843	25.068	0.258	0.258	0.000	0.000	0.000	0.000
270	B	277	PRO	0	-0.041	-0.013	22.370	-0.003	-0.003	0.000	0.000	0.000	0.000
271	B	278	PHE	0	-0.007	-0.005	20.057	0.019	0.019	0.000	0.000	0.000	0.000
272	B	279	ILE	0	-0.012	-0.007	25.915	-0.012	-0.012	0.000	0.000	0.000	0.000
273	B	280	TYR	0	0.013	0.015	29.393	-0.011	-0.011	0.000	0.000	0.000	0.000
274	B	281	LEU	0	0.018	0.009	32.207	-0.009	-0.009	0.000	0.000	0.000	0.000
275	B	282	MET	0	-0.044	-0.012	35.572	0.006	0.006	0.000	0.000	0.000	0.000
276	B	283	PRO	0	0.006	-0.003	38.208	-0.008	-0.008	0.000	0.000	0.000	0.000
277	B	284	GLU	-1	-0.889	-0.953	41.092	0.093	0.093	0.000	0.000	0.000	0.000
278	B	285	GLY	0	-0.008	-0.002	44.475	0.001	0.001	0.000	0.000	0.000	0.000
279	B	286	GLN	0	-0.058	-0.022	40.723	0.006	0.006	0.000	0.000	0.000	0.000
280	B	287	LEU	0	0.038	0.013	41.378	-0.002	-0.002	0.000	0.000	0.000	0.000
281	B	288	PRO	0	0.027	0.015	36.365	0.005	0.005	0.000	0.000	0.000	0.000
282	B	289	ARG	1	0.892	0.941	36.791	-0.149	-0.149	0.000	0.000	0.000	0.000
283	B	290	THR	0	0.049	0.030	34.277	0.009	0.009	0.000	0.000	0.000	0.000
284	B	291	GLY	0	0.025	0.007	33.566	0.012	0.012	0.000	0.000	0.000	0.000
285	B	292	ALA	0	-0.026	-0.012	34.319	0.008	0.008	0.000	0.000	0.000	0.000
286	B	293	VAL	0	0.003	0.018	29.782	0.010	0.010	0.000	0.000	0.000	0.000
287	B	294	ILE	0	-0.008	0.011	28.865	0.017	0.017	0.000	0.000	0.000	0.000
288	B	295	GLY	0	0.016	0.002	26.275	0.009	0.009	0.000	0.000	0.000	0.000
289	B	296	SER	0	-0.093	-0.044	24.705	0.035	0.035	0.000	0.000	0.000	0.000
290	B	297	ASN	0	0.020	-0.034	21.323	-0.034	-0.034	0.000	0.000	0.000	0.000
291	B	298	ALA	0	-0.011	0.007	23.990	-0.008	-0.008	0.000	0.000	0.000	0.000
292	B	299	ALA	0	-0.015	-0.012	27.200	-0.009	-0.009	0.000	0.000	0.000	0.000
293	B	300	HIS	0	-0.003	0.009	29.880	-0.005	-0.005	0.000	0.000	0.000	0.000
294	B	301	ILE	0	0.002	-0.008	32.141	-0.009	-0.009	0.000	0.000	0.000	0.000
295	B	302	ALA	0	-0.012	-0.008	35.603	0.001	0.001	0.000	0.000	0.000	0.000
296	B	303	VAL	0	0.006	-0.001	39.293	-0.002	-0.002	0.000	0.000	0.000	0.000
297	B	304	ALA	0	-0.004	-0.005	41.913	0.000	0.000	0.000	0.000	0.000	0.000
298	B	305	VAL	0	0.006	-0.014	45.733	-0.001	-0.001	0.000	0.000	0.000	0.000
299	B	306	ASP	-1	-0.883	-0.914	48.681	0.060	0.060	0.000	0.000	0.000	0.000
300	B	307	GLU	-1	-0.932	-0.987	51.585	0.056	0.056	0.000	0.000	0.000	0.000
301	B	308	ASP	-1	-0.918	-0.946	54.175	0.047	0.047	0.000	0.000	0.000	0.000
302	B	309	ALA	0	-0.050	-0.029	52.913	-0.003	-0.003	0.000	0.000	0.000	0.000
303	B	310	GLN	0	-0.022	0.010	53.269	-0.002	-0.002	0.000	0.000	0.000	0.000
304	B	311	THR	0	-0.053	-0.042	48.162	-0.001	-0.001	0.000	0.000	0.000	0.000
305	B	312	PHE	0	0.017	0.014	40.603	0.002	0.002	0.000	0.000	0.000	0.000
306	B	313	VAL	0	0.002	-0.010	44.242	-0.001	-0.001	0.000	0.000	0.000	0.000
307	B	314	ALA	0	0.020	0.017	39.112	0.003	0.003	0.000	0.000	0.000	0.000
308	B	315	ILE	0	-0.034	-0.013	38.779	-0.001	-0.001	0.000	0.000	0.000	0.000
309	B	316	ALA	0	0.045	0.024	33.743	0.006	0.006	0.000	0.000	0.000	0.000
310	B	317	ALA	0	-0.040	-0.017	34.188	-0.005	-0.005	0.000	0.000	0.000	0.000
311	B	318	ILE	0	0.020	0.009	28.774	0.012	0.012	0.000	0.000	0.000	0.000
312	B	319	ASP	-1	-0.708	-0.848	27.245	0.238	0.238	0.000	0.000	0.000	0.000
313	B	320	ASN	0	0.019	-0.002	27.574	0.016	0.016	0.000	0.000	0.000	0.000
314	B	321	LEU	0	0.028	0.019	25.453	-0.003	-0.003	0.000	0.000	0.000	0.000
315	B	322	VAL	0	-0.001	0.006	22.063	0.018	0.018	0.000	0.000	0.000	0.000
316	B	323	LYS	1	0.848	0.916	22.902	-0.288	-0.288	0.000	0.000	0.000	0.000
317	B	324	GLY	0	-0.030	-0.015	24.837	-0.010	-0.010	0.000	0.000	0.000	0.000
318	B	325	THR	0	-0.028	-0.026	22.479	-0.024	-0.024	0.000	0.000	0.000	0.000
319	B	326	ALA	0	0.006	0.001	19.753	0.012	0.012	0.000	0.000	0.000	0.000
320	B	327	GLY	0	0.010	-0.005	18.544	0.047	0.047	0.000	0.000	0.000	0.000
321	B	328	ALA	0	0.020	0.026	18.944	0.041	0.041	0.000	0.000	0.000	0.000
322	B	329	ALA	0	0.025	0.018	17.441	0.010	0.010	0.000	0.000	0.000	0.000
323	B	330	VAL	0	-0.005	-0.011	13.746	0.028	0.028	0.000	0.000	0.000	0.000
324	B	331	GLN	0	-0.039	-0.022	14.254	0.082	0.082	0.000	0.000	0.000	0.000
325	B	332	SER	0	0.005	-0.016	15.762	0.010	0.010	0.000	0.000	0.000	0.000
326	B	333	MET	0	-0.024	-0.006	9.667	-0.047	-0.047	0.000	0.000	0.000	0.000
327	B	334	ASN	0	-0.049	-0.028	10.858	0.270	0.270	0.000	0.000	0.000	0.000
328	B	335	LEU	0	-0.005	0.003	11.617	0.083	0.083	0.000	0.000	0.000	0.000
329	B	336	ALA	0	0.004	0.006	11.480	-0.045	-0.045	0.000	0.000	0.000	0.000
330	B	337	LEU	0	-0.062	-0.030	5.683	-0.152	-0.152	0.000	0.000	0.000	0.000
331	B	338	GLY	0	-0.020	0.001	8.288	0.316	0.316	0.000	0.000	0.000	0.000
332	B	339	TRP	0	-0.039	-0.020	4.544	-0.368	-0.245	-0.001	-0.012	-0.109	0.000
333	B	340	PRO	0	0.036	0.009	10.872	-0.232	-0.232	0.000	0.000	0.000	0.000
334	B	341	GLU	-1	-0.736	-0.828	14.346	0.437	0.437	0.000	0.000	0.000	0.000
335	B	342	THR	0	0.027	0.004	16.309	-0.028	-0.028	0.000	0.000	0.000	0.000
336	B	343	ASP	-1	-0.823	-0.925	11.447	1.546	1.546	0.000	0.000	0.000	0.000
337	B	344	GLY	0	0.016	0.008	14.775	-0.005	-0.005	0.000	0.000	0.000	0.000
338	B	345	LEU	0	-0.106	-0.027	16.337	-0.089	-0.089	0.000	0.000	0.000	0.000
339	B	346	SER	0	0.024	0.015	19.482	-0.022	-0.022	0.000	0.000	0.000	0.000
340	B	347	VAL	0	0.041	0.013	22.971	-0.016	-0.016	0.000	0.000	0.000	0.000
341	B	348	VAL	0	-0.021	-0.010	25.903	-0.032	-0.032	0.000	0.000	0.000	0.000
342	B	349	GLY	0	0.019	0.013	27.539	0.021	0.021	0.000	0.000	0.000	0.000
343	B	350	VAL	0	-0.046	-0.032	28.598	-0.003	-0.003	0.000	0.000	0.000	0.000
344	B	351	ALA	0	-0.011	0.001	31.293	-0.015	-0.015	0.000	0.000	0.000	0.000
345	B	352	PRO	0	-0.025	-0.006	34.954	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)