FMO DATABASE

FMODB ID: 2JVNR

Calculation Name: 2HL8-A-Xray372

Preferred Name:

Target Type:

Ligand Name: 3-sulfinoalanine

ligand 3-letter code: CSD

PDB ID: 2HL8

Chain ID: A

ChEMBL ID:

UniProt ID: Q02724

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	221
LigandCharge	CSD=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2883373.39935
FMO2-HF: Nuclear repulsion	2792697.178892
FMO2-HF: Total energy	-90676.220458
FMO2-MP2: Total energy	-90938.495306

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:401:GLY)

Summations of interaction energy for fragment #1(A:401:GLY)

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.
0.715	1.78	-0.016	-0.504	-0.546	0.001

Interaction energy analysis for fragmet #1(A:401:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.001 / q_NPA : -0.012

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	403	LEU	0	0.029	0.029	3.834	0.560	1.625	-0.016	-0.504	-0.546	0.001
4	A	404	VAL	0	-0.020	0.007	6.831	0.237	0.237	0.000	0.000	0.000	0.000
5	A	405	PRO	0	0.008	0.000	8.687	-0.319	-0.319	0.000	0.000	0.000	0.000
6	A	406	GLU	-1	-0.963	-0.975	9.694	-0.669	-0.669	0.000	0.000	0.000	0.000
7	A	407	LEU	0	-0.057	-0.020	11.650	0.064	0.064	0.000	0.000	0.000	0.000
8	A	408	ASN	0	0.052	0.033	14.942	-0.013	-0.013	0.000	0.000	0.000	0.000
9	A	409	GLU	-1	-0.843	-0.943	16.660	-0.224	-0.224	0.000	0.000	0.000	0.000
10	A	410	LYS	1	0.909	0.962	20.078	0.100	0.100	0.000	0.000	0.000	0.000
11	A	411	ASP	-1	-0.902	-0.961	17.925	-0.124	-0.124	0.000	0.000	0.000	0.000
12	A	412	ASP	-1	-0.854	-0.948	18.721	-0.246	-0.246	0.000	0.000	0.000	0.000
13	A	413	ASP	-1	-0.824	-0.904	20.443	-0.106	-0.106	0.000	0.000	0.000	0.000
14	A	414	GLN	0	-0.031	-0.016	23.142	0.007	0.007	0.000	0.000	0.000	0.000
15	A	415	VAL	0	-0.006	-0.006	20.719	0.013	0.013	0.000	0.000	0.000	0.000
16	A	416	GLN	0	0.042	0.015	24.042	0.013	0.013	0.000	0.000	0.000	0.000
17	A	417	LYS	1	0.842	0.907	26.108	0.109	0.109	0.000	0.000	0.000	0.000
18	A	418	ALA	0	0.005	0.009	27.007	0.007	0.007	0.000	0.000	0.000	0.000
19	A	419	LEU	0	-0.031	-0.018	24.711	0.006	0.006	0.000	0.000	0.000	0.000
20	A	420	ALA	0	0.010	-0.003	28.872	0.005	0.005	0.000	0.000	0.000	0.000
21	A	421	SER	0	-0.020	0.006	31.580	0.008	0.008	0.000	0.000	0.000	0.000
22	A	422	ARG	1	0.857	0.914	33.435	0.071	0.071	0.000	0.000	0.000	0.000
23	A	423	GLU	-1	-0.764	-0.827	34.333	-0.040	-0.040	0.000	0.000	0.000	0.000
24	A	424	ASN	0	-0.195	-0.164	36.059	0.001	0.001	0.000	0.000	0.000	0.000
25	A	425	THR	0	-0.071	-0.033	35.987	0.002	0.002	0.000	0.000	0.000	0.000
26	A	426	GLN	0	0.071	0.035	33.226	0.002	0.002	0.000	0.000	0.000	0.000
27	A	427	LEU	0	-0.084	-0.039	27.671	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	428	MET	0	-0.026	-0.009	25.936	0.000	0.000	0.000	0.000	0.000	0.000
29	A	429	ASN	0	-0.037	-0.013	29.581	0.004	0.004	0.000	0.000	0.000	0.000
30	A	430	ARG	1	0.944	0.970	26.509	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	431	ASP	-1	-0.883	-0.913	27.875	0.035	0.035	0.000	0.000	0.000	0.000
32	A	432	ASN	0	-0.067	-0.059	30.165	0.004	0.004	0.000	0.000	0.000	0.000
33	A	433	ILE	0	0.036	0.036	26.721	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	434	GLU	-1	-0.922	-0.965	30.184	-0.021	-0.021	0.000	0.000	0.000	0.000
35	A	435	ILE	0	0.015	0.014	26.078	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	436	THR	0	0.066	0.038	30.155	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	437	VAL	0	0.061	0.033	30.442	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	438	ARG	1	0.949	0.975	30.912	0.040	0.040	0.000	0.000	0.000	0.000
39	A	439	ASP	-1	-0.773	-0.875	29.306	-0.049	-0.049	0.000	0.000	0.000	0.000
40	A	440	PHE	0	0.022	0.035	23.936	-0.008	-0.008	0.000	0.000	0.000	0.000
41	A	441	LYN	0	-0.040	-0.020	26.502	-0.012	-0.012	0.000	0.000	0.000	0.000
42	A	442	THR	0	-0.122	-0.089	27.637	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	443	LEU	0	0.044	0.024	21.146	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	444	ALA	0	-0.045	0.001	23.231	-0.022	-0.022	0.000	0.000	0.000	0.000
45	A	445	PRO	0	0.025	-0.009	23.422	0.000	0.000	0.000	0.000	0.000	0.000
46	A	446	ARG	1	0.901	0.943	24.595	0.177	0.177	0.000	0.000	0.000	0.000
47	A	447	ARG	1	0.910	0.985	26.190	0.101	0.101	0.000	0.000	0.000	0.000
48	A	448	TRP	0	0.019	-0.003	26.232	-0.010	-0.010	0.000	0.000	0.000	0.000
49	A	449	LEU	0	-0.012	-0.006	21.792	0.005	0.005	0.000	0.000	0.000	0.000
50	A	450	ASN	0	-0.013	-0.021	26.410	0.006	0.006	0.000	0.000	0.000	0.000
51	A	451	ASP	-1	-0.803	-0.927	27.378	-0.030	-0.030	0.000	0.000	0.000	0.000
52	A	452	THR	0	0.008	0.012	28.018	0.005	0.005	0.000	0.000	0.000	0.000
53	A	453	ILE	0	0.010	0.013	23.152	0.003	0.003	0.000	0.000	0.000	0.000
54	A	454	ILE	0	0.001	0.004	23.352	0.000	0.000	0.000	0.000	0.000	0.000
55	A	455	GLU	-1	-0.902	-0.957	23.648	0.010	0.010	0.000	0.000	0.000	0.000
56	A	456	PHE	0	-0.018	-0.026	20.258	0.012	0.012	0.000	0.000	0.000	0.000
57	A	457	PHE	0	0.026	-0.001	14.963	0.008	0.008	0.000	0.000	0.000	0.000
58	A	458	MET	0	-0.003	0.010	19.820	0.020	0.020	0.000	0.000	0.000	0.000
59	A	459	LYS	1	0.859	0.942	21.601	-0.020	-0.020	0.000	0.000	0.000	0.000
60	A	460	TYR	0	0.042	0.002	13.774	0.011	0.011	0.000	0.000	0.000	0.000
61	A	461	ILE	0	-0.002	0.027	15.660	0.017	0.017	0.000	0.000	0.000	0.000
62	A	462	GLU	-1	-0.799	-0.867	18.213	0.092	0.092	0.000	0.000	0.000	0.000
63	A	463	LYS	1	0.795	0.880	20.761	-0.031	-0.031	0.000	0.000	0.000	0.000
64	A	464	SER	0	-0.089	-0.043	15.435	0.013	0.013	0.000	0.000	0.000	0.000
65	A	465	THR	0	0.021	-0.006	15.559	0.047	0.047	0.000	0.000	0.000	0.000
66	A	466	PRO	0	-0.013	0.003	16.503	-0.030	-0.030	0.000	0.000	0.000	0.000
67	A	467	ASN	0	-0.030	-0.021	19.770	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	468	THR	0	0.024	0.022	19.312	0.004	0.004	0.000	0.000	0.000	0.000
69	A	469	VAL	0	-0.044	-0.019	21.992	-0.012	-0.012	0.000	0.000	0.000	0.000
70	A	470	ALA	0	0.025	0.008	21.517	0.004	0.004	0.000	0.000	0.000	0.000
71	A	471	PHE	0	-0.041	-0.014	23.622	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	472	ASN	0	0.020	-0.005	25.952	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	473	SER	0	0.026	0.000	28.002	0.006	0.006	0.000	0.000	0.000	0.000
74	A	474	PHE	0	0.030	0.013	29.432	0.001	0.001	0.000	0.000	0.000	0.000
75	A	475	PHE	0	-0.035	0.010	30.124	0.001	0.001	0.000	0.000	0.000	0.000
76	A	476	TYR	0	0.019	-0.019	30.667	0.000	0.000	0.000	0.000	0.000	0.000
77	A	477	THR	0	0.038	0.020	32.628	0.000	0.000	0.000	0.000	0.000	0.000
78	A	478	ASN	0	-0.045	-0.046	35.516	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	479	LEU	0	-0.030	-0.003	33.434	0.001	0.001	0.000	0.000	0.000	0.000
80	A	480	SER	0	-0.028	0.001	36.100	0.000	0.000	0.000	0.000	0.000	0.000
81	A	481	GLU	-1	-0.941	-0.969	37.781	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	482	ARG	1	0.862	0.925	40.200	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	483	GLY	0	0.051	0.038	39.944	0.002	0.002	0.000	0.000	0.000	0.000
84	A	484	TYR	0	0.014	-0.014	36.456	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	485	GLN	0	0.008	-0.011	39.231	0.001	0.001	0.000	0.000	0.000	0.000
86	A	486	GLY	0	-0.013	-0.005	40.512	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	487	VAL	0	-0.032	-0.017	35.040	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	488	ARG	1	0.956	0.997	36.222	-0.024	-0.024	0.000	0.000	0.000	0.000
89	A	489	ARG	1	0.874	0.931	37.790	-0.026	-0.026	0.000	0.000	0.000	0.000
90	A	490	TRP	0	-0.035	-0.005	31.194	0.003	0.003	0.000	0.000	0.000	0.000
91	A	491	MET	0	0.092	0.061	28.983	0.002	0.002	0.000	0.000	0.000	0.000
92	A	492	LYS	1	0.974	0.992	32.229	-0.055	-0.055	0.000	0.000	0.000	0.000
93	A	493	ARG	1	0.885	0.933	33.735	-0.027	-0.027	0.000	0.000	0.000	0.000
94	A	494	LYS	1	0.858	0.930	26.891	-0.053	-0.053	0.000	0.000	0.000	0.000
95	A	495	LYS	1	0.870	0.939	29.513	-0.045	-0.045	0.000	0.000	0.000	0.000
96	A	496	THR	0	0.075	0.044	27.959	0.004	0.004	0.000	0.000	0.000	0.000
97	A	497	GLN	0	-0.112	-0.065	30.625	-0.009	-0.009	0.000	0.000	0.000	0.000
98	A	498	ILE	0	0.085	0.041	29.599	0.007	0.007	0.000	0.000	0.000	0.000
99	A	499	ASP	-1	-0.828	-0.917	29.331	0.096	0.096	0.000	0.000	0.000	0.000
100	A	500	LYS	1	0.837	0.912	28.616	-0.092	-0.092	0.000	0.000	0.000	0.000
101	A	501	LEU	0	-0.056	-0.005	25.087	0.007	0.007	0.000	0.000	0.000	0.000
102	A	502	ASP	-1	-0.828	-0.928	20.572	0.232	0.232	0.000	0.000	0.000	0.000
103	A	503	LYS	1	0.883	0.929	17.168	-0.297	-0.297	0.000	0.000	0.000	0.000
104	A	504	ILE	0	-0.039	-0.013	22.447	-0.009	-0.009	0.000	0.000	0.000	0.000
105	A	505	PHE	0	-0.002	0.007	17.765	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	506	THR	0	-0.031	-0.044	23.210	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	507	PRO	0	0.013	0.039	24.150	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	508	ILE	0	0.013	-0.019	25.591	0.002	0.002	0.000	0.000	0.000	0.000
109	A	509	ASN	0	0.025	0.015	28.226	-0.011	-0.011	0.000	0.000	0.000	0.000
110	A	510	LEU	0	0.010	0.001	30.187	0.005	0.005	0.000	0.000	0.000	0.000
111	A	511	ASN	0	-0.011	-0.032	32.622	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	512	GLN	0	-0.018	-0.021	34.336	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	513	SER	0	0.013	0.034	32.119	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	514	HIS	1	0.796	0.877	26.128	0.045	0.045	0.000	0.000	0.000	0.000
115	A	515	TRP	0	-0.019	0.006	25.388	0.013	0.013	0.000	0.000	0.000	0.000
116	A	516	ALA	0	-0.003	-0.010	24.509	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	517	LEU	0	-0.028	-0.019	19.767	0.002	0.002	0.000	0.000	0.000	0.000
118	A	518	GLY	0	0.026	0.025	23.852	0.002	0.002	0.000	0.000	0.000	0.000
119	A	519	ILE	0	-0.019	-0.022	18.926	0.003	0.003	0.000	0.000	0.000	0.000
120	A	520	ILE	0	0.022	0.023	23.141	0.000	0.000	0.000	0.000	0.000	0.000
121	A	521	ASP	-1	-0.783	-0.896	20.579	0.226	0.226	0.000	0.000	0.000	0.000
122	A	522	LEU	0	-0.012	-0.016	23.420	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	523	LYS	1	0.841	0.929	22.419	-0.201	-0.201	0.000	0.000	0.000	0.000
124	A	524	LYS	1	0.918	0.951	18.956	-0.277	-0.277	0.000	0.000	0.000	0.000
125	A	525	LYS	1	0.811	0.923	24.039	-0.114	-0.114	0.000	0.000	0.000	0.000
126	A	526	THR	0	-0.013	0.003	23.857	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	527	ILE	0	0.020	-0.001	26.036	0.002	0.002	0.000	0.000	0.000	0.000
128	A	528	GLY	0	0.014	-0.002	23.546	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	529	TYR	0	-0.055	-0.037	24.613	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	530	VAL	0	-0.008	-0.006	19.080	0.001	0.001	0.000	0.000	0.000	0.000
131	A	531	ASP	-1	-0.735	-0.848	22.504	-0.050	-0.050	0.000	0.000	0.000	0.000
132	A	532	SER	0	0.010	-0.014	20.398	0.003	0.003	0.000	0.000	0.000	0.000
133	A	533	LEU	0	-0.038	-0.020	21.938	-0.017	-0.017	0.000	0.000	0.000	0.000
134	A	534	SER	0	0.002	0.015	24.780	0.010	0.010	0.000	0.000	0.000	0.000
135	A	535	ASN	0	0.010	-0.006	26.464	-0.010	-0.010	0.000	0.000	0.000	0.000
136	A	536	GLY	0	0.001	0.010	28.305	0.002	0.002	0.000	0.000	0.000	0.000
137	A	537	PRO	0	-0.039	-0.023	28.883	0.000	0.000	0.000	0.000	0.000	0.000
138	A	538	ASN	0	0.007	0.004	31.162	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	539	ALA	0	0.035	0.011	33.997	0.003	0.003	0.000	0.000	0.000	0.000
140	A	540	MET	0	-0.005	0.006	33.470	0.003	0.003	0.000	0.000	0.000	0.000
141	A	541	SER	0	0.019	-0.033	29.651	0.002	0.002	0.000	0.000	0.000	0.000
142	A	542	PHE	0	0.044	0.016	31.520	0.006	0.006	0.000	0.000	0.000	0.000
143	A	543	ALA	0	-0.008	0.019	33.884	0.005	0.005	0.000	0.000	0.000	0.000
144	A	544	ILE	0	0.017	0.021	29.391	0.003	0.003	0.000	0.000	0.000	0.000
145	A	545	LEU	0	-0.009	-0.008	27.873	0.005	0.005	0.000	0.000	0.000	0.000
146	A	546	THR	0	-0.005	-0.013	31.534	0.005	0.005	0.000	0.000	0.000	0.000
147	A	547	ASP	-1	-0.865	-0.928	34.279	0.023	0.023	0.000	0.000	0.000	0.000
148	A	548	LEU	0	-0.026	-0.012	27.903	0.003	0.003	0.000	0.000	0.000	0.000
149	A	549	GLN	0	0.038	0.001	31.937	0.000	0.000	0.000	0.000	0.000	0.000
150	A	550	LYS	1	0.926	0.954	33.367	-0.024	-0.024	0.000	0.000	0.000	0.000
151	A	551	TYR	0	-0.031	-0.011	30.931	0.001	0.001	0.000	0.000	0.000	0.000
152	A	552	VAL	0	-0.004	-0.003	30.300	0.001	0.001	0.000	0.000	0.000	0.000
153	A	553	MET	0	-0.004	0.025	33.184	0.002	0.002	0.000	0.000	0.000	0.000
154	A	554	GLU	-1	-0.907	-0.963	36.619	0.038	0.038	0.000	0.000	0.000	0.000
155	A	555	GLU	-1	-0.912	-0.945	33.137	0.054	0.054	0.000	0.000	0.000	0.000
156	A	556	SER	0	-0.045	-0.019	34.237	0.001	0.001	0.000	0.000	0.000	0.000
157	A	557	LYS	1	0.860	0.915	36.049	-0.051	-0.051	0.000	0.000	0.000	0.000
158	A	558	HIS	0	-0.026	-0.006	38.744	0.000	0.000	0.000	0.000	0.000	0.000
159	A	559	THR	0	-0.075	-0.038	36.512	0.002	0.002	0.000	0.000	0.000	0.000
160	A	560	ILE	0	0.023	0.009	30.935	0.005	0.005	0.000	0.000	0.000	0.000
161	A	561	GLY	0	0.051	0.009	32.333	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	562	GLU	-1	-0.922	-0.965	33.389	0.067	0.067	0.000	0.000	0.000	0.000
163	A	563	ASP	-1	-0.853	-0.920	33.671	0.083	0.083	0.000	0.000	0.000	0.000
164	A	564	PHE	0	-0.083	-0.026	28.321	0.007	0.007	0.000	0.000	0.000	0.000
165	A	565	ASP	-1	-0.878	-0.937	27.515	0.079	0.079	0.000	0.000	0.000	0.000
166	A	566	LEU	0	-0.058	-0.020	28.080	0.004	0.004	0.000	0.000	0.000	0.000
167	A	567	ILE	0	0.007	0.006	23.910	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	568	HIS	0	0.039	0.041	25.599	-0.010	-0.010	0.000	0.000	0.000	0.000
169	A	569	LEU	0	0.004	0.006	18.607	0.004	0.004	0.000	0.000	0.000	0.000
170	A	570	ASP	-1	-0.925	-0.949	19.425	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	571	CYS	0	-0.035	-0.025	16.946	0.021	0.021	0.000	0.000	0.000	0.000
172	A	572	PRO	0	-0.027	0.012	13.697	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	573	GLN	0	0.003	-0.005	16.929	0.010	0.010	0.000	0.000	0.000	0.000
174	A	574	GLN	0	-0.076	-0.048	19.516	-0.030	-0.030	0.000	0.000	0.000	0.000
175	A	575	PRO	0	-0.020	-0.010	19.756	0.015	0.015	0.000	0.000	0.000	0.000
176	A	576	ASN	0	-0.052	-0.044	22.635	0.024	0.024	0.000	0.000	0.000	0.000
177	A	577	GLY	0	0.055	0.038	25.320	0.004	0.004	0.000	0.000	0.000	0.000
178	A	578	TYR	0	-0.002	-0.008	24.186	0.010	0.010	0.000	0.000	0.000	0.000
179	A	579	ASP	-1	-0.804	-0.873	20.960	-0.195	-0.195	0.000	0.000	0.000	0.000
180	A	580	CSD	-1	-0.766	-0.849	21.535	-0.093	-0.093	0.000	0.000	0.000	0.000
181	A	581	GLY	0	0.053	0.018	22.229	0.004	0.004	0.000	0.000	0.000	0.000
182	A	582	ILE	0	0.019	-0.002	17.604	0.009	0.009	0.000	0.000	0.000	0.000
183	A	583	TYR	0	0.062	0.031	17.452	-0.027	-0.027	0.000	0.000	0.000	0.000
184	A	584	VAL	0	-0.002	0.012	17.979	0.015	0.015	0.000	0.000	0.000	0.000
185	A	585	CYS	0	-0.047	-0.015	17.490	0.030	0.030	0.000	0.000	0.000	0.000
186	A	586	MET	0	-0.010	0.012	11.175	0.024	0.024	0.000	0.000	0.000	0.000
187	A	587	ASN	0	0.052	-0.007	13.977	0.034	0.034	0.000	0.000	0.000	0.000
188	A	588	THR	0	-0.030	-0.013	16.082	0.051	0.051	0.000	0.000	0.000	0.000
189	A	589	LEU	0	-0.009	0.005	10.611	0.034	0.034	0.000	0.000	0.000	0.000
190	A	590	TYR	0	0.024	0.011	7.760	0.014	0.014	0.000	0.000	0.000	0.000
191	A	591	GLY	0	0.038	0.021	12.117	0.111	0.111	0.000	0.000	0.000	0.000
192	A	592	SER	0	-0.116	-0.082	13.546	0.037	0.037	0.000	0.000	0.000	0.000
193	A	593	ALA	0	-0.024	-0.002	9.560	0.022	0.022	0.000	0.000	0.000	0.000
194	A	594	ASP	-1	-0.935	-0.956	11.193	0.560	0.560	0.000	0.000	0.000	0.000
195	A	595	ALA	0	-0.030	-0.013	8.963	0.114	0.114	0.000	0.000	0.000	0.000
196	A	596	PRO	0	0.000	-0.015	9.467	-0.173	-0.173	0.000	0.000	0.000	0.000
197	A	597	LEU	0	-0.043	-0.014	10.582	-0.028	-0.028	0.000	0.000	0.000	0.000
198	A	598	ASP	-1	-0.911	-0.966	8.294	0.034	0.034	0.000	0.000	0.000	0.000
199	A	599	PHE	0	-0.027	0.003	9.746	-0.131	-0.131	0.000	0.000	0.000	0.000
200	A	600	ASP	-1	-0.816	-0.925	10.702	-0.739	-0.739	0.000	0.000	0.000	0.000
201	A	601	TYR	0	-0.020	-0.036	12.854	-0.006	-0.006	0.000	0.000	0.000	0.000
202	A	602	LYS	1	0.919	0.949	12.829	0.619	0.619	0.000	0.000	0.000	0.000
203	A	603	ASP	-1	-0.772	-0.864	9.259	-1.263	-1.263	0.000	0.000	0.000	0.000
204	A	604	ALA	0	0.016	0.002	11.789	0.064	0.064	0.000	0.000	0.000	0.000
205	A	605	ILE	0	-0.053	-0.030	15.106	0.051	0.051	0.000	0.000	0.000	0.000
206	A	606	ARG	1	0.834	0.907	8.277	1.353	1.353	0.000	0.000	0.000	0.000
207	A	607	MET	0	0.019	0.021	13.551	0.038	0.038	0.000	0.000	0.000	0.000
208	A	608	ARG	1	0.744	0.863	15.223	0.231	0.231	0.000	0.000	0.000	0.000
209	A	609	ARG	1	0.864	0.943	16.547	0.262	0.262	0.000	0.000	0.000	0.000
210	A	610	PHE	0	0.096	0.048	13.035	0.026	0.026	0.000	0.000	0.000	0.000
211	A	611	ILE	0	0.025	0.011	16.007	0.043	0.043	0.000	0.000	0.000	0.000
212	A	612	ALA	0	-0.001	0.001	18.699	0.026	0.026	0.000	0.000	0.000	0.000
213	A	613	HIS	0	0.084	0.026	16.882	0.008	0.008	0.000	0.000	0.000	0.000
214	A	614	LEU	0	-0.016	0.006	15.697	0.029	0.029	0.000	0.000	0.000	0.000
215	A	615	ILE	0	-0.050	-0.038	19.447	0.020	0.020	0.000	0.000	0.000	0.000
216	A	616	LEU	0	-0.066	-0.023	22.828	0.012	0.012	0.000	0.000	0.000	0.000
217	A	617	THR	0	-0.061	-0.036	20.277	0.012	0.012	0.000	0.000	0.000	0.000
218	A	618	ASP	-1	-0.832	-0.903	22.725	0.010	0.010	0.000	0.000	0.000	0.000
219	A	619	ALA	0	0.064	0.031	19.235	0.013	0.013	0.000	0.000	0.000	0.000
220	A	620	LEU	0	-0.050	-0.002	20.958	0.017	0.017	0.000	0.000	0.000	0.000
221	A	621	LYS	1	0.845	0.924	23.301	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:401:GLY)