FMO DATABASE

FMODB ID: 8N94Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4859712.478796
FMO2-HF: Nuclear repulsion	4736664.622809
FMO2-HF: Total energy	-123047.855987
FMO2-MP2: Total energy	-123412.995067

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.
1.964	-6.03	1.206	9.273	-2.485	-0.002

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 : -0.044 / q_NPA : -0.009

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	-0.001	-0.015	2.677	3.258	-5.345	1.201	9.428	-2.027	-0.002
4	B	11	LYS	1	0.816	0.893	4.401	-1.613	-1.414	0.005	-0.077	-0.127	0.000
5	B	12	VAL	0	0.033	0.011	7.482	-0.339	-0.339	0.000	0.000	0.000	0.000
6	B	13	ALA	0	0.031	0.031	10.487	-0.021	-0.021	0.000	0.000	0.000	0.000
7	B	14	VAL	0	-0.020	-0.015	13.915	-0.033	-0.033	0.000	0.000	0.000	0.000
8	B	15	ALA	0	0.024	0.010	17.148	-0.010	-0.010	0.000	0.000	0.000	0.000
9	B	16	GLY	0	0.006	0.000	20.102	-0.018	-0.018	0.000	0.000	0.000	0.000
10	B	17	ALA	0	0.008	-0.006	20.563	-0.005	-0.005	0.000	0.000	0.000	0.000
11	B	18	SER	0	0.034	0.030	22.308	0.002	0.002	0.000	0.000	0.000	0.000
12	B	19	GLY	0	0.011	0.014	25.487	-0.019	-0.019	0.000	0.000	0.000	0.000
13	B	20	TYR	0	0.010	-0.022	25.817	0.019	0.019	0.000	0.000	0.000	0.000
14	B	21	ALA	0	0.021	0.020	23.579	0.011	0.011	0.000	0.000	0.000	0.000
15	B	22	GLY	0	0.057	0.027	21.209	0.018	0.018	0.000	0.000	0.000	0.000
16	B	23	GLY	0	0.024	0.012	20.935	0.039	0.039	0.000	0.000	0.000	0.000
17	B	24	GLU	-1	-0.748	-0.844	22.262	0.219	0.219	0.000	0.000	0.000	0.000
18	B	25	ILE	0	0.006	-0.007	16.658	0.014	0.014	0.000	0.000	0.000	0.000
19	B	26	LEU	0	-0.004	-0.004	16.733	0.058	0.058	0.000	0.000	0.000	0.000
20	B	27	ARG	1	0.822	0.895	18.226	-0.173	-0.173	0.000	0.000	0.000	0.000
21	B	28	LEU	0	-0.022	-0.009	18.002	0.009	0.009	0.000	0.000	0.000	0.000
22	B	29	LEU	0	-0.016	-0.014	12.552	0.036	0.036	0.000	0.000	0.000	0.000
23	B	30	LEU	0	-0.038	-0.022	14.247	0.078	0.078	0.000	0.000	0.000	0.000
24	B	31	GLY	0	-0.027	0.002	16.376	0.006	0.006	0.000	0.000	0.000	0.000
25	B	32	HIS	0	-0.022	-0.018	11.054	0.040	0.040	0.000	0.000	0.000	0.000
26	B	33	PRO	0	0.021	0.010	12.527	0.112	0.112	0.000	0.000	0.000	0.000
27	B	34	ALA	0	0.005	-0.004	7.546	0.025	0.025	0.000	0.000	0.000	0.000
28	B	35	TYR	0	-0.043	-0.015	8.241	0.470	0.470	0.000	0.000	0.000	0.000
29	B	36	ALA	0	-0.025	-0.013	10.683	0.065	0.065	0.000	0.000	0.000	0.000
30	B	37	ASP	-1	-0.835	-0.901	7.997	0.824	0.824	0.000	0.000	0.000	0.000
31	B	38	GLY	0	-0.004	0.006	7.703	0.064	0.064	0.000	0.000	0.000	0.000
32	B	39	ARG	1	0.815	0.891	3.853	0.440	0.691	0.002	-0.052	-0.201	0.000
33	B	40	LEU	0	-0.006	0.017	4.351	2.565	2.740	-0.001	-0.025	-0.149	0.000
34	B	41	ARG	1	0.945	0.963	6.959	-3.425	-3.425	0.000	0.000	0.000	0.000
35	B	42	ILE	0	0.030	0.023	9.144	-0.074	-0.074	0.000	0.000	0.000	0.000
36	B	43	GLY	0	-0.006	0.004	12.483	-0.018	-0.018	0.000	0.000	0.000	0.000
37	B	44	ALA	0	0.054	0.021	13.337	-0.056	-0.056	0.000	0.000	0.000	0.000
38	B	45	LEU	0	-0.010	-0.010	16.352	0.000	0.000	0.000	0.000	0.000	0.000
39	B	46	THR	0	0.037	0.037	19.084	-0.039	-0.039	0.000	0.000	0.000	0.000
40	B	47	ALA	0	0.004	0.000	21.658	-0.006	-0.006	0.000	0.000	0.000	0.000
41	B	48	ALA	0	0.031	0.019	25.155	-0.002	-0.002	0.000	0.000	0.000	0.000
42	B	49	THR	0	0.013	0.009	27.984	-0.006	-0.006	0.000	0.000	0.000	0.000
43	B	50	SER	0	-0.029	-0.025	28.561	0.017	0.017	0.000	0.000	0.000	0.000
44	B	51	ALA	0	0.033	0.041	26.882	0.013	0.013	0.000	0.000	0.000	0.000
45	B	52	GLY	0	-0.016	-0.017	26.770	-0.015	-0.015	0.000	0.000	0.000	0.000
46	B	53	SER	0	-0.018	0.003	28.422	0.005	0.005	0.000	0.000	0.000	0.000
47	B	54	THR	0	-0.001	-0.010	26.252	0.021	0.021	0.000	0.000	0.000	0.000
48	B	55	LEU	0	0.019	-0.004	21.419	-0.018	-0.018	0.000	0.000	0.000	0.000
49	B	56	GLY	0	0.003	-0.001	25.378	-0.016	-0.016	0.000	0.000	0.000	0.000
50	B	57	GLU	-1	-0.909	-0.943	27.750	0.189	0.189	0.000	0.000	0.000	0.000
51	B	58	HIS	0	-0.057	-0.035	27.176	-0.024	-0.024	0.000	0.000	0.000	0.000
52	B	59	HIS	0	-0.078	-0.048	24.328	-0.025	-0.025	0.000	0.000	0.000	0.000
53	B	60	PRO	0	0.061	0.038	26.690	0.020	0.020	0.000	0.000	0.000	0.000
54	B	61	HIS	0	-0.015	-0.007	25.185	-0.003	-0.003	0.000	0.000	0.000	0.000
55	B	62	LEU	0	-0.040	-0.013	21.617	0.012	0.012	0.000	0.000	0.000	0.000
56	B	63	THR	0	0.030	0.006	23.503	0.033	0.033	0.000	0.000	0.000	0.000
57	B	64	PRO	0	0.003	0.007	19.858	0.008	0.008	0.000	0.000	0.000	0.000
58	B	65	LEU	0	-0.010	-0.015	17.013	0.048	0.048	0.000	0.000	0.000	0.000
59	B	66	ALA	0	-0.007	0.008	21.105	-0.012	-0.012	0.000	0.000	0.000	0.000
60	B	67	HIS	0	0.041	0.016	19.811	-0.051	-0.051	0.000	0.000	0.000	0.000
61	B	68	ARG	1	0.799	0.904	14.787	-0.721	-0.721	0.000	0.000	0.000	0.000
62	B	69	VAL	0	0.035	0.021	22.238	-0.031	-0.031	0.000	0.000	0.000	0.000
63	B	70	VAL	0	-0.026	-0.002	22.313	0.026	0.026	0.000	0.000	0.000	0.000
64	B	71	GLU	-1	-0.917	-0.960	19.308	0.377	0.377	0.000	0.000	0.000	0.000
65	B	72	PRO	0	0.037	0.001	23.255	-0.005	-0.005	0.000	0.000	0.000	0.000
66	B	73	THR	0	-0.047	-0.038	21.869	0.011	0.011	0.000	0.000	0.000	0.000
67	B	74	GLU	-1	-0.910	-0.954	21.822	0.149	0.149	0.000	0.000	0.000	0.000
68	B	75	ALA	0	0.023	-0.006	19.906	0.022	0.022	0.000	0.000	0.000	0.000
69	B	76	ALA	0	-0.008	-0.005	18.514	0.003	0.003	0.000	0.000	0.000	0.000
70	B	77	VAL	0	0.019	0.022	17.992	0.017	0.017	0.000	0.000	0.000	0.000
71	B	78	LEU	0	-0.035	-0.023	15.894	0.050	0.050	0.000	0.000	0.000	0.000
72	B	79	GLY	0	0.022	0.025	14.200	0.005	0.005	0.000	0.000	0.000	0.000
73	B	80	GLY	0	-0.019	-0.016	11.490	0.050	0.050	0.000	0.000	0.000	0.000
74	B	81	HIS	0	-0.037	-0.009	9.410	0.222	0.222	0.000	0.000	0.000	0.000
75	B	82	ASP	-1	-0.816	-0.892	5.155	0.142	0.126	-0.001	-0.001	0.019	0.000
76	B	83	ALA	0	0.008	0.005	7.605	-0.164	-0.164	0.000	0.000	0.000	0.000
77	B	84	VAL	0	0.012	0.002	10.145	0.112	0.112	0.000	0.000	0.000	0.000
78	B	85	PHE	0	0.029	0.009	12.803	-0.071	-0.071	0.000	0.000	0.000	0.000
79	B	86	LEU	0	0.014	0.005	16.500	0.013	0.013	0.000	0.000	0.000	0.000
80	B	87	ALA	0	0.015	0.006	19.912	-0.025	-0.025	0.000	0.000	0.000	0.000
81	B	88	LEU	0	-0.022	-0.031	21.755	-0.003	-0.003	0.000	0.000	0.000	0.000
82	B	89	PRO	0	0.021	0.009	25.155	-0.014	-0.014	0.000	0.000	0.000	0.000
83	B	90	HIS	0	-0.051	-0.023	27.037	-0.008	-0.008	0.000	0.000	0.000	0.000
84	B	91	GLY	0	-0.042	-0.009	28.105	-0.004	-0.004	0.000	0.000	0.000	0.000
85	B	92	HIS	1	0.788	0.865	28.073	-0.043	-0.043	0.000	0.000	0.000	0.000
86	B	93	SER	0	0.069	0.035	22.980	0.007	0.007	0.000	0.000	0.000	0.000
87	B	94	ALA	0	0.036	0.023	23.789	-0.002	-0.002	0.000	0.000	0.000	0.000
88	B	95	VAL	0	-0.036	-0.018	24.950	-0.008	-0.008	0.000	0.000	0.000	0.000
89	B	96	LEU	0	0.039	0.020	20.937	-0.001	-0.001	0.000	0.000	0.000	0.000
90	B	97	ALA	0	0.006	-0.008	20.106	-0.001	-0.001	0.000	0.000	0.000	0.000
91	B	98	GLN	0	-0.013	-0.013	20.139	-0.008	-0.008	0.000	0.000	0.000	0.000
92	B	99	GLN	0	-0.052	-0.020	21.489	-0.008	-0.008	0.000	0.000	0.000	0.000
93	B	100	LEU	0	-0.020	0.006	16.014	0.009	0.009	0.000	0.000	0.000	0.000
94	B	101	SER	0	0.038	0.020	13.736	-0.028	-0.028	0.000	0.000	0.000	0.000
95	B	102	PRO	0	-0.005	-0.024	15.216	0.014	0.014	0.000	0.000	0.000	0.000
96	B	103	GLU	-1	-0.865	-0.934	10.149	-0.897	-0.897	0.000	0.000	0.000	0.000
97	B	104	THR	0	-0.039	0.003	10.562	-0.093	-0.093	0.000	0.000	0.000	0.000
98	B	105	LEU	0	0.006	0.003	10.291	-0.007	-0.007	0.000	0.000	0.000	0.000
99	B	106	ILE	0	-0.048	-0.019	11.936	0.122	0.122	0.000	0.000	0.000	0.000
100	B	107	ILE	0	-0.004	-0.004	13.268	-0.041	-0.041	0.000	0.000	0.000	0.000
101	B	108	ASP	-1	-0.835	-0.933	16.980	0.106	0.106	0.000	0.000	0.000	0.000
102	B	109	CYS	0	-0.032	-0.013	20.556	-0.008	-0.008	0.000	0.000	0.000	0.000
103	B	110	GLY	0	0.010	0.023	22.863	-0.008	-0.008	0.000	0.000	0.000	0.000
104	B	111	ALA	0	0.003	-0.024	25.564	-0.010	-0.010	0.000	0.000	0.000	0.000
105	B	112	ASP	-1	-0.776	-0.881	26.107	0.015	0.015	0.000	0.000	0.000	0.000
106	B	113	PHE	0	-0.015	0.008	23.613	-0.009	-0.009	0.000	0.000	0.000	0.000
107	B	114	ARG	1	0.846	0.931	25.709	-0.042	-0.042	0.000	0.000	0.000	0.000
108	B	115	LEU	0	-0.021	-0.006	27.356	-0.008	-0.008	0.000	0.000	0.000	0.000
109	B	116	THR	0	0.003	-0.012	29.040	-0.004	-0.004	0.000	0.000	0.000	0.000
110	B	117	ASP	-1	-0.862	-0.926	31.344	-0.050	-0.050	0.000	0.000	0.000	0.000
111	B	118	ALA	0	0.044	0.012	34.652	0.007	0.007	0.000	0.000	0.000	0.000
112	B	119	ALA	0	0.075	0.042	35.506	0.007	0.007	0.000	0.000	0.000	0.000
113	B	120	VAL	0	-0.064	-0.031	36.531	0.006	0.006	0.000	0.000	0.000	0.000
114	B	121	TRP	0	-0.027	-0.015	30.573	0.005	0.005	0.000	0.000	0.000	0.000
115	B	122	GLU	-1	-0.942	-0.972	35.573	-0.017	-0.017	0.000	0.000	0.000	0.000
116	B	123	ARG	1	0.919	0.970	38.176	0.017	0.017	0.000	0.000	0.000	0.000
117	B	124	PHE	0	-0.042	-0.023	37.351	0.003	0.003	0.000	0.000	0.000	0.000
118	B	125	TYR	0	-0.045	-0.043	32.723	0.011	0.011	0.000	0.000	0.000	0.000
119	B	126	GLY	0	-0.025	0.014	36.663	0.005	0.005	0.000	0.000	0.000	0.000
120	B	127	SER	0	-0.025	-0.009	34.277	0.002	0.002	0.000	0.000	0.000	0.000
121	B	128	SER	0	0.064	0.021	33.411	-0.002	-0.002	0.000	0.000	0.000	0.000
122	B	129	HIS	0	-0.018	-0.012	30.498	0.003	0.003	0.000	0.000	0.000	0.000
123	B	130	ALA	0	-0.009	0.002	27.314	-0.004	-0.004	0.000	0.000	0.000	0.000
124	B	131	GLY	0	0.019	0.015	27.496	-0.010	-0.010	0.000	0.000	0.000	0.000
125	B	132	SER	0	-0.040	-0.029	26.317	0.009	0.009	0.000	0.000	0.000	0.000
126	B	133	TRP	0	-0.042	-0.026	19.672	-0.015	-0.015	0.000	0.000	0.000	0.000
127	B	134	PRO	0	0.014	0.010	19.373	0.016	0.016	0.000	0.000	0.000	0.000
128	B	135	TYR	0	0.002	-0.031	21.303	0.019	0.019	0.000	0.000	0.000	0.000
129	B	136	GLY	0	0.038	0.007	20.734	-0.017	-0.017	0.000	0.000	0.000	0.000
130	B	137	LEU	0	-0.046	-0.038	21.520	0.023	0.023	0.000	0.000	0.000	0.000
131	B	138	PRO	0	-0.029	-0.019	20.085	-0.013	-0.013	0.000	0.000	0.000	0.000
132	B	139	GLU	-1	-0.726	-0.855	22.511	-0.069	-0.069	0.000	0.000	0.000	0.000
133	B	140	LEU	0	-0.045	-0.003	25.891	0.001	0.001	0.000	0.000	0.000	0.000
134	B	141	PRO	0	0.038	0.011	26.576	-0.016	-0.016	0.000	0.000	0.000	0.000
135	B	142	GLY	0	0.026	0.015	26.169	0.005	0.005	0.000	0.000	0.000	0.000
136	B	143	ALA	0	-0.004	0.006	23.577	-0.018	-0.018	0.000	0.000	0.000	0.000
137	B	144	ARG	1	0.751	0.808	19.798	0.149	0.149	0.000	0.000	0.000	0.000
138	B	145	ASP	-1	-0.948	-0.972	19.457	-0.313	-0.313	0.000	0.000	0.000	0.000
139	B	146	GLN	0	-0.063	-0.029	19.889	-0.030	-0.030	0.000	0.000	0.000	0.000
140	B	147	LEU	0	0.001	-0.002	17.140	-0.013	-0.013	0.000	0.000	0.000	0.000
141	B	148	ARG	1	0.928	0.972	15.134	0.357	0.357	0.000	0.000	0.000	0.000
142	B	149	GLY	0	-0.013	0.012	12.222	-0.016	-0.016	0.000	0.000	0.000	0.000
143	B	150	THR	0	-0.005	0.010	13.308	-0.023	-0.023	0.000	0.000	0.000	0.000
144	B	151	ARG	1	0.870	0.931	8.713	0.871	0.871	0.000	0.000	0.000	0.000
145	B	152	ARG	1	0.807	0.910	13.973	0.200	0.200	0.000	0.000	0.000	0.000
146	B	153	ILE	0	0.040	0.029	14.908	-0.020	-0.020	0.000	0.000	0.000	0.000
147	B	154	ALA	0	0.001	0.015	18.649	0.034	0.034	0.000	0.000	0.000	0.000
148	B	155	VAL	0	-0.012	-0.011	20.153	-0.013	-0.013	0.000	0.000	0.000	0.000
149	B	156	PRO	0	-0.022	0.008	22.609	0.001	0.001	0.000	0.000	0.000	0.000
150	B	157	GLY	0	0.002	0.002	26.186	0.016	0.016	0.000	0.000	0.000	0.000
151	B	158	CSD	-1	-0.863	-0.925	29.052	0.048	0.048	0.000	0.000	0.000	0.000
152	B	159	TYR	0	0.022	-0.049	30.015	-0.006	-0.006	0.000	0.000	0.000	0.000
153	B	160	PRO	0	-0.026	-0.008	30.631	-0.005	-0.005	0.000	0.000	0.000	0.000
154	B	161	THR	0	0.004	0.015	27.267	-0.010	-0.010	0.000	0.000	0.000	0.000
155	B	162	ALA	0	-0.017	-0.005	29.858	-0.007	-0.007	0.000	0.000	0.000	0.000
156	B	163	ALA	0	0.021	-0.004	32.759	-0.005	-0.005	0.000	0.000	0.000	0.000
157	B	164	LEU	0	-0.009	-0.008	30.491	-0.006	-0.006	0.000	0.000	0.000	0.000
158	B	165	LEU	0	0.016	0.020	28.275	-0.007	-0.007	0.000	0.000	0.000	0.000
159	B	166	ALA	0	0.000	0.011	32.370	-0.005	-0.005	0.000	0.000	0.000	0.000
160	B	167	LEU	0	0.013	0.020	35.902	-0.003	-0.003	0.000	0.000	0.000	0.000
161	B	168	PHE	0	0.018	0.012	30.258	-0.003	-0.003	0.000	0.000	0.000	0.000
162	B	169	PRO	0	0.009	0.011	33.859	-0.005	-0.005	0.000	0.000	0.000	0.000
163	B	170	ALA	0	0.019	0.010	36.209	-0.003	-0.003	0.000	0.000	0.000	0.000
164	B	171	LEU	0	-0.027	-0.011	38.285	-0.001	-0.001	0.000	0.000	0.000	0.000
165	B	172	ALA	0	0.024	0.011	35.647	-0.002	-0.002	0.000	0.000	0.000	0.000
166	B	173	ALA	0	-0.088	-0.033	37.728	-0.004	-0.004	0.000	0.000	0.000	0.000
167	B	174	ASP	-1	-0.933	-0.958	40.296	-0.056	-0.056	0.000	0.000	0.000	0.000
168	B	175	LEU	0	-0.061	-0.023	42.195	0.003	0.003	0.000	0.000	0.000	0.000
169	B	176	ILE	0	-0.034	-0.021	41.148	0.005	0.005	0.000	0.000	0.000	0.000
170	B	177	GLU	-1	-0.965	-0.982	44.816	-0.034	-0.034	0.000	0.000	0.000	0.000
171	B	178	PRO	0	0.022	0.008	43.167	0.001	0.001	0.000	0.000	0.000	0.000
172	B	179	ALA	0	-0.010	0.008	43.540	0.001	0.001	0.000	0.000	0.000	0.000
173	B	180	VAL	0	-0.004	-0.004	40.271	0.001	0.001	0.000	0.000	0.000	0.000
174	B	181	THR	0	-0.025	-0.016	43.741	0.003	0.003	0.000	0.000	0.000	0.000
175	B	182	VAL	0	-0.007	-0.010	38.350	-0.001	-0.001	0.000	0.000	0.000	0.000
176	B	183	VAL	0	0.010	0.006	41.763	0.002	0.002	0.000	0.000	0.000	0.000
177	B	184	ALA	0	-0.009	-0.004	37.682	-0.001	-0.001	0.000	0.000	0.000	0.000
178	B	185	VAL	0	-0.008	0.004	39.405	0.002	0.002	0.000	0.000	0.000	0.000
179	B	186	SER	0	0.015	-0.021	35.568	0.000	0.000	0.000	0.000	0.000	0.000
180	B	187	GLY	0	-0.010	0.008	35.963	-0.001	-0.001	0.000	0.000	0.000	0.000
181	B	188	THR	0	0.032	-0.004	35.816	0.002	0.002	0.000	0.000	0.000	0.000
182	B	189	SER	0	-0.003	-0.014	31.150	0.002	0.002	0.000	0.000	0.000	0.000
183	B	190	GLY	0	0.049	0.025	31.533	0.007	0.007	0.000	0.000	0.000	0.000
184	B	191	ALA	0	-0.053	-0.021	32.610	-0.003	-0.003	0.000	0.000	0.000	0.000
185	B	192	GLY	0	-0.014	0.001	31.245	0.000	0.000	0.000	0.000	0.000	0.000
186	B	193	ARG	1	0.806	0.882	28.956	-0.176	-0.176	0.000	0.000	0.000	0.000
187	B	194	ALA	0	-0.008	0.008	32.773	0.004	0.004	0.000	0.000	0.000	0.000
188	B	195	ALA	0	0.016	0.005	35.054	-0.005	-0.005	0.000	0.000	0.000	0.000
189	B	196	THR	0	0.022	0.008	38.395	-0.003	-0.003	0.000	0.000	0.000	0.000
190	B	197	THR	0	0.075	0.010	41.355	0.002	0.002	0.000	0.000	0.000	0.000
191	B	198	ASP	-1	-0.921	-0.956	43.089	0.049	0.049	0.000	0.000	0.000	0.000
192	B	199	LEU	0	-0.058	-0.031	37.129	-0.002	-0.002	0.000	0.000	0.000	0.000
193	B	200	LEU	0	-0.012	0.013	40.407	0.006	0.006	0.000	0.000	0.000	0.000
194	B	201	GLY	0	0.022	0.003	42.268	-0.003	-0.003	0.000	0.000	0.000	0.000
195	B	202	ALA	0	-0.029	-0.025	43.054	-0.003	-0.003	0.000	0.000	0.000	0.000
196	B	203	GLU	-1	-0.930	-0.947	45.179	0.047	0.047	0.000	0.000	0.000	0.000
197	B	204	VAL	0	-0.040	-0.016	41.015	-0.003	-0.003	0.000	0.000	0.000	0.000
198	B	205	ILE	0	-0.030	-0.029	43.099	-0.002	-0.002	0.000	0.000	0.000	0.000
199	B	206	GLY	0	-0.017	-0.004	45.431	-0.002	-0.002	0.000	0.000	0.000	0.000
200	B	207	SER	0	0.002	0.011	46.695	-0.004	-0.004	0.000	0.000	0.000	0.000
201	B	208	ALA	0	0.021	0.003	45.558	0.002	0.002	0.000	0.000	0.000	0.000
202	B	209	ARG	1	0.946	0.983	42.700	-0.046	-0.046	0.000	0.000	0.000	0.000
203	B	210	ALA	0	0.027	0.021	44.491	0.002	0.002	0.000	0.000	0.000	0.000
204	B	211	TYR	0	-0.017	-0.003	37.376	0.001	0.001	0.000	0.000	0.000	0.000
205	B	212	ASN	0	-0.016	-0.013	39.594	-0.002	-0.002	0.000	0.000	0.000	0.000
206	B	213	ILE	0	0.080	0.027	42.934	-0.002	-0.002	0.000	0.000	0.000	0.000
207	B	214	ALA	0	0.005	-0.003	45.558	-0.001	-0.001	0.000	0.000	0.000	0.000
208	B	215	GLY	0	0.040	0.025	43.191	-0.002	-0.002	0.000	0.000	0.000	0.000
209	B	216	VAL	0	-0.013	-0.003	42.729	-0.001	-0.001	0.000	0.000	0.000	0.000
210	B	217	HIS	0	0.014	0.030	35.223	-0.002	-0.002	0.000	0.000	0.000	0.000
211	B	218	ARG	1	0.960	0.966	35.253	-0.029	-0.029	0.000	0.000	0.000	0.000
212	B	219	HIS	0	0.021	0.007	31.741	-0.006	-0.006	0.000	0.000	0.000	0.000
213	B	220	THR	0	0.000	0.004	35.187	-0.004	-0.004	0.000	0.000	0.000	0.000
214	B	221	PRO	0	-0.021	-0.009	35.997	-0.005	-0.005	0.000	0.000	0.000	0.000
215	B	222	GLU	-1	-0.760	-0.845	29.461	-0.005	-0.005	0.000	0.000	0.000	0.000
216	B	223	ILE	0	0.026	0.015	33.174	-0.006	-0.006	0.000	0.000	0.000	0.000
217	B	224	ALA	0	0.001	-0.008	35.154	-0.006	-0.006	0.000	0.000	0.000	0.000
218	B	225	GLN	0	-0.003	-0.001	29.785	-0.003	-0.003	0.000	0.000	0.000	0.000
219	B	226	GLY	0	0.021	0.008	31.832	-0.007	-0.007	0.000	0.000	0.000	0.000
220	B	227	LEU	0	0.003	-0.008	32.653	-0.006	-0.006	0.000	0.000	0.000	0.000
221	B	228	ARG	1	0.953	0.965	35.959	0.040	0.040	0.000	0.000	0.000	0.000
222	B	229	ALA	0	-0.021	0.009	31.967	-0.004	-0.004	0.000	0.000	0.000	0.000
223	B	230	VAL	0	-0.054	-0.026	33.043	-0.008	-0.008	0.000	0.000	0.000	0.000
224	B	231	THR	0	-0.026	-0.015	35.475	0.002	0.002	0.000	0.000	0.000	0.000
225	B	232	ASP	-1	-0.898	-0.943	38.969	-0.068	-0.068	0.000	0.000	0.000	0.000
226	B	233	ARG	1	0.931	0.970	41.489	0.051	0.051	0.000	0.000	0.000	0.000
227	B	234	ASP	-1	-0.922	-0.965	42.216	-0.045	-0.045	0.000	0.000	0.000	0.000
228	B	235	VAL	0	-0.047	-0.007	39.341	0.002	0.002	0.000	0.000	0.000	0.000
229	B	236	SER	0	-0.085	-0.041	42.433	0.002	0.002	0.000	0.000	0.000	0.000
230	B	237	VAL	0	0.024	0.004	39.063	0.000	0.000	0.000	0.000	0.000	0.000
231	B	238	SER	0	-0.050	-0.004	42.419	0.003	0.003	0.000	0.000	0.000	0.000
232	B	239	PHE	0	0.030	-0.006	37.450	0.000	0.000	0.000	0.000	0.000	0.000
233	B	240	THR	0	-0.038	-0.020	41.964	0.002	0.002	0.000	0.000	0.000	0.000
234	B	241	PRO	0	-0.013	0.021	38.984	0.000	0.000	0.000	0.000	0.000	0.000
235	B	242	VAL	0	0.007	-0.021	40.894	0.000	0.000	0.000	0.000	0.000	0.000
236	B	243	LEU	0	-0.020	-0.002	38.309	0.002	0.002	0.000	0.000	0.000	0.000
237	B	244	ILE	0	0.017	-0.001	39.595	-0.003	-0.003	0.000	0.000	0.000	0.000
238	B	245	PRO	0	0.003	0.012	40.658	0.005	0.005	0.000	0.000	0.000	0.000
239	B	246	ALA	0	-0.005	0.003	37.750	0.001	0.001	0.000	0.000	0.000	0.000
240	B	247	SER	0	0.011	0.012	34.175	0.003	0.003	0.000	0.000	0.000	0.000
241	B	248	ARG	1	0.777	0.871	26.612	-0.141	-0.141	0.000	0.000	0.000	0.000
242	B	249	GLY	0	-0.017	-0.004	32.797	-0.005	-0.005	0.000	0.000	0.000	0.000
243	B	250	ILE	0	-0.002	-0.006	32.054	0.000	0.000	0.000	0.000	0.000	0.000
244	B	251	LEU	0	-0.008	-0.009	35.101	-0.002	-0.002	0.000	0.000	0.000	0.000
245	B	252	ALA	0	-0.014	-0.006	36.662	0.001	0.001	0.000	0.000	0.000	0.000
246	B	253	THR	0	0.007	0.007	38.445	-0.003	-0.003	0.000	0.000	0.000	0.000
247	B	254	CYS	0	-0.051	-0.018	38.984	0.001	0.001	0.000	0.000	0.000	0.000
248	B	255	THR	0	0.023	0.006	41.688	-0.002	-0.002	0.000	0.000	0.000	0.000
249	B	256	ALA	0	0.051	0.029	44.163	0.000	0.000	0.000	0.000	0.000	0.000
250	B	257	ARG	1	0.951	0.998	46.097	0.023	0.023	0.000	0.000	0.000	0.000
251	B	258	THR	0	0.013	-0.020	47.036	-0.003	-0.003	0.000	0.000	0.000	0.000
252	B	259	ARG	1	0.953	0.974	49.172	0.042	0.042	0.000	0.000	0.000	0.000
253	B	260	SER	0	-0.021	0.002	46.971	-0.001	-0.001	0.000	0.000	0.000	0.000
254	B	261	PRO	0	0.027	0.028	49.021	0.003	0.003	0.000	0.000	0.000	0.000
255	B	262	LEU	0	0.073	0.022	45.595	-0.003	-0.003	0.000	0.000	0.000	0.000
256	B	263	SER	0	0.002	0.003	45.692	-0.002	-0.002	0.000	0.000	0.000	0.000
257	B	264	GLN	0	0.047	0.020	44.817	0.000	0.000	0.000	0.000	0.000	0.000
258	B	265	LEU	0	0.018	0.010	42.798	-0.004	-0.004	0.000	0.000	0.000	0.000
259	B	266	ARG	1	0.914	0.948	40.635	0.036	0.036	0.000	0.000	0.000	0.000
260	B	267	ALA	0	0.020	0.018	40.138	-0.003	-0.003	0.000	0.000	0.000	0.000
261	B	268	ALA	0	-0.005	0.003	38.925	-0.006	-0.006	0.000	0.000	0.000	0.000
262	B	269	TYR	0	-0.032	-0.063	36.205	-0.006	-0.006	0.000	0.000	0.000	0.000
263	B	270	GLU	-1	-0.894	-0.950	35.263	-0.060	-0.060	0.000	0.000	0.000	0.000
264	B	271	LYS	1	0.927	0.959	34.774	0.105	0.105	0.000	0.000	0.000	0.000
265	B	272	ALA	0	-0.052	-0.020	32.664	-0.010	-0.010	0.000	0.000	0.000	0.000
266	B	273	TYR	0	0.008	-0.042	30.141	-0.007	-0.007	0.000	0.000	0.000	0.000
267	B	274	HIS	0	-0.054	-0.012	30.703	-0.006	-0.006	0.000	0.000	0.000	0.000
268	B	275	ALA	0	-0.024	-0.003	27.487	0.000	0.000	0.000	0.000	0.000	0.000
269	B	276	GLU	-1	-0.784	-0.879	25.159	-0.138	-0.138	0.000	0.000	0.000	0.000
270	B	277	PRO	0	-0.022	0.004	22.397	0.015	0.015	0.000	0.000	0.000	0.000
271	B	278	PHE	0	-0.020	-0.020	20.116	0.019	0.019	0.000	0.000	0.000	0.000
272	B	279	ILE	0	-0.034	-0.004	25.973	0.015	0.015	0.000	0.000	0.000	0.000
273	B	280	TYR	0	0.024	0.014	29.410	-0.006	-0.006	0.000	0.000	0.000	0.000
274	B	281	LEU	0	-0.005	0.000	32.345	0.006	0.006	0.000	0.000	0.000	0.000
275	B	282	MET	0	-0.073	-0.033	35.750	0.001	0.001	0.000	0.000	0.000	0.000
276	B	283	PRO	0	0.008	0.002	38.115	-0.004	-0.004	0.000	0.000	0.000	0.000
277	B	284	GLU	-1	-0.893	-0.960	40.963	-0.029	-0.029	0.000	0.000	0.000	0.000
278	B	285	GLY	0	-0.027	-0.005	44.319	0.002	0.002	0.000	0.000	0.000	0.000
279	B	286	GLN	0	-0.055	-0.020	40.656	0.006	0.006	0.000	0.000	0.000	0.000
280	B	287	LEU	0	0.024	0.000	41.587	-0.003	-0.003	0.000	0.000	0.000	0.000
281	B	288	PRO	0	-0.017	-0.001	36.884	0.004	0.004	0.000	0.000	0.000	0.000
282	B	289	ARG	1	0.964	0.983	37.549	-0.021	-0.021	0.000	0.000	0.000	0.000
283	B	290	THR	0	0.048	0.015	35.370	0.001	0.001	0.000	0.000	0.000	0.000
284	B	291	GLY	0	0.017	0.006	34.557	0.005	0.005	0.000	0.000	0.000	0.000
285	B	292	ALA	0	-0.031	-0.023	34.922	0.005	0.005	0.000	0.000	0.000	0.000
286	B	293	VAL	0	0.025	0.036	30.561	0.000	0.000	0.000	0.000	0.000	0.000
287	B	294	ILE	0	-0.015	0.014	29.702	0.009	0.009	0.000	0.000	0.000	0.000
288	B	295	GLY	0	-0.006	-0.009	27.229	0.001	0.001	0.000	0.000	0.000	0.000
289	B	296	SER	0	-0.062	-0.028	25.666	0.010	0.010	0.000	0.000	0.000	0.000
290	B	297	ASN	0	0.015	-0.034	21.918	0.018	0.018	0.000	0.000	0.000	0.000
291	B	298	ALA	0	-0.005	0.006	24.699	-0.016	-0.016	0.000	0.000	0.000	0.000
292	B	299	ALA	0	-0.019	-0.010	27.754	0.008	0.008	0.000	0.000	0.000	0.000
293	B	300	HIS	0	-0.008	0.006	30.450	-0.011	-0.011	0.000	0.000	0.000	0.000
294	B	301	ILE	0	0.021	0.000	33.015	0.004	0.004	0.000	0.000	0.000	0.000
295	B	302	ALA	0	-0.010	0.003	36.139	-0.002	-0.002	0.000	0.000	0.000	0.000
296	B	303	VAL	0	0.001	0.002	39.498	0.001	0.001	0.000	0.000	0.000	0.000
297	B	304	ALA	0	-0.019	-0.010	42.141	0.000	0.000	0.000	0.000	0.000	0.000
298	B	305	VAL	0	0.002	-0.011	45.939	-0.001	-0.001	0.000	0.000	0.000	0.000
299	B	306	ASP	-1	-0.906	-0.940	48.847	-0.011	-0.011	0.000	0.000	0.000	0.000
300	B	307	GLU	-1	-0.935	-0.997	51.720	-0.024	-0.024	0.000	0.000	0.000	0.000
301	B	308	ASP	-1	-0.897	-0.930	54.410	-0.015	-0.015	0.000	0.000	0.000	0.000
302	B	309	ALA	0	-0.051	-0.019	53.189	0.000	0.000	0.000	0.000	0.000	0.000
303	B	310	GLN	0	-0.046	-0.014	53.242	-0.002	-0.002	0.000	0.000	0.000	0.000
304	B	311	THR	0	-0.042	-0.034	48.355	-0.001	-0.001	0.000	0.000	0.000	0.000
305	B	312	PHE	0	0.026	0.018	40.772	0.001	0.001	0.000	0.000	0.000	0.000
306	B	313	VAL	0	0.018	-0.006	44.212	0.002	0.002	0.000	0.000	0.000	0.000
307	B	314	ALA	0	0.020	0.014	39.168	-0.002	-0.002	0.000	0.000	0.000	0.000
308	B	315	ILE	0	-0.030	-0.012	39.210	0.004	0.004	0.000	0.000	0.000	0.000
309	B	316	ALA	0	0.037	0.007	34.182	-0.003	-0.003	0.000	0.000	0.000	0.000
310	B	317	ALA	0	-0.040	-0.015	34.793	0.005	0.005	0.000	0.000	0.000	0.000
311	B	318	ILE	0	0.030	0.013	29.280	-0.003	-0.003	0.000	0.000	0.000	0.000
312	B	319	ASP	-1	-0.697	-0.839	28.140	0.110	0.110	0.000	0.000	0.000	0.000
313	B	320	ASN	0	0.034	0.005	28.386	0.001	0.001	0.000	0.000	0.000	0.000
314	B	321	LEU	0	0.005	0.003	26.404	0.003	0.003	0.000	0.000	0.000	0.000
315	B	322	VAL	0	-0.009	0.011	23.069	0.020	0.020	0.000	0.000	0.000	0.000
316	B	323	LYS	1	0.835	0.904	23.114	0.013	0.013	0.000	0.000	0.000	0.000
317	B	324	GLY	0	-0.042	-0.019	25.396	-0.012	-0.012	0.000	0.000	0.000	0.000
318	B	325	THR	0	0.001	-0.018	23.686	-0.003	-0.003	0.000	0.000	0.000	0.000
319	B	326	ALA	0	0.008	0.005	20.725	0.000	0.000	0.000	0.000	0.000	0.000
320	B	327	GLY	0	0.017	-0.002	19.549	0.028	0.028	0.000	0.000	0.000	0.000
321	B	328	ALA	0	0.018	0.026	19.677	-0.005	-0.005	0.000	0.000	0.000	0.000
322	B	329	ALA	0	-0.001	-0.001	18.139	-0.019	-0.019	0.000	0.000	0.000	0.000
323	B	330	VAL	0	0.017	-0.002	14.557	0.011	0.011	0.000	0.000	0.000	0.000
324	B	331	GLN	0	-0.034	-0.011	14.839	0.022	0.022	0.000	0.000	0.000	0.000
325	B	332	SER	0	0.010	-0.013	16.036	-0.062	-0.062	0.000	0.000	0.000	0.000
326	B	333	MET	0	-0.018	0.001	10.720	0.011	0.011	0.000	0.000	0.000	0.000
327	B	334	ASN	0	-0.039	-0.017	11.322	0.070	0.070	0.000	0.000	0.000	0.000
328	B	335	LEU	0	-0.023	-0.007	11.644	-0.141	-0.141	0.000	0.000	0.000	0.000
329	B	336	ALA	0	0.000	0.001	11.822	-0.117	-0.117	0.000	0.000	0.000	0.000
330	B	337	LEU	0	-0.062	-0.039	6.340	-0.163	-0.163	0.000	0.000	0.000	0.000
331	B	338	GLY	0	-0.028	0.007	7.834	-0.371	-0.371	0.000	0.000	0.000	0.000
332	B	339	TRP	0	-0.054	-0.031	5.164	0.023	0.023	0.000	0.000	0.000	0.000
333	B	340	PRO	0	0.027	0.007	10.714	0.017	0.017	0.000	0.000	0.000	0.000
334	B	341	GLU	-1	-0.727	-0.835	14.347	-0.060	-0.060	0.000	0.000	0.000	0.000
335	B	342	THR	0	0.012	-0.009	16.391	0.042	0.042	0.000	0.000	0.000	0.000
336	B	343	ASP	-1	-0.869	-0.932	12.620	0.023	0.023	0.000	0.000	0.000	0.000
337	B	344	GLY	0	-0.001	-0.009	15.538	0.051	0.051	0.000	0.000	0.000	0.000
338	B	345	LEU	0	-0.104	-0.024	16.892	0.009	0.009	0.000	0.000	0.000	0.000
339	B	346	SER	0	0.053	0.032	20.057	-0.042	-0.042	0.000	0.000	0.000	0.000
340	B	347	VAL	0	0.042	0.013	23.298	0.005	0.005	0.000	0.000	0.000	0.000
341	B	348	VAL	0	-0.050	-0.028	26.419	-0.007	-0.007	0.000	0.000	0.000	0.000
342	B	349	GLY	0	-0.002	0.012	28.186	0.014	0.014	0.000	0.000	0.000	0.000
343	B	350	VAL	0	-0.049	-0.032	28.644	0.000	0.000	0.000	0.000	0.000	0.000
344	B	351	ALA	0	-0.027	-0.014	31.520	0.000	0.000	0.000	0.000	0.000	0.000
345	B	352	PRO	0	-0.003	0.004	35.299	0.000	0.000	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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