FMO DATABASE

FMODB ID: 3933L

Calculation Name: 3EIT-B-Xray372

Preferred Name:

Target Type:

Ligand Name: cysteinesulfonic acid

ligand 3-letter code: OCS

PDB ID: 3EIT

Chain ID: B

ChEMBL ID:

UniProt ID: Q63KH5

Base Structure: X-ray

Registration Date: 2023-06-21

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	248
LigandResidueName
LigandFragmentNumber	0
LigandCharge	OCS=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3217706.617059
FMO2-HF: Nuclear repulsion	3120249.123008
FMO2-HF: Total energy	-97457.494051
FMO2-MP2: Total energy	-97743.945712

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:80:HIS)

Summations of interaction energy for fragment #1(B:80:HIS)

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.
-7.328	-1.278	0.358	-2.411	-3.993	0.002

Interaction energy analysis for fragmet #1(B:80:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.060 / q_NPA : 0.018

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	82	VAL	0	0.034	0.015	2.958	-3.869	-1.414	0.046	-1.059	-1.441	0.003
4	B	83	THR	0	0.021	0.004	2.944	-3.987	-1.548	0.307	-1.058	-1.687	-0.002
5	B	84	LEU	0	-0.003	0.003	4.053	-1.870	-0.856	0.006	-0.286	-0.733	0.001
6	B	85	ARG	1	0.857	0.920	5.833	-1.232	-1.090	-0.001	-0.008	-0.132	0.000
7	B	86	LYS	1	0.937	0.980	7.783	-0.695	-0.695	0.000	0.000	0.000	0.000
8	B	87	ALA	0	0.000	-0.007	7.302	-0.134	-0.134	0.000	0.000	0.000	0.000
9	B	88	THR	0	-0.023	-0.011	9.186	-0.205	-0.205	0.000	0.000	0.000	0.000
10	B	89	LEU	0	0.015	0.001	11.227	0.003	0.003	0.000	0.000	0.000	0.000
11	B	90	ALA	0	-0.025	-0.009	12.225	-0.007	-0.007	0.000	0.000	0.000	0.000
12	B	91	SER	0	0.037	0.012	12.579	-0.017	-0.017	0.000	0.000	0.000	0.000
13	B	92	LEU	0	0.007	0.012	14.432	0.006	0.006	0.000	0.000	0.000	0.000
14	B	93	MET	0	-0.005	0.013	17.001	0.026	0.026	0.000	0.000	0.000	0.000
15	B	94	GLN	0	-0.021	-0.009	15.305	-0.029	-0.029	0.000	0.000	0.000	0.000
16	B	95	SER	0	-0.038	-0.022	18.849	0.009	0.009	0.000	0.000	0.000	0.000
17	B	96	LEU	0	0.005	0.006	20.634	0.007	0.007	0.000	0.000	0.000	0.000
18	B	97	SER	0	-0.023	0.006	23.112	0.017	0.017	0.000	0.000	0.000	0.000
19	B	98	GLY	0	0.018	0.013	24.468	0.002	0.002	0.000	0.000	0.000	0.000
20	B	99	GLU	-1	-0.755	-0.858	25.965	-0.116	-0.116	0.000	0.000	0.000	0.000
21	B	100	SER	0	0.018	-0.006	27.143	0.016	0.016	0.000	0.000	0.000	0.000
22	B	101	SER	0	0.049	0.035	22.572	0.003	0.003	0.000	0.000	0.000	0.000
23	B	102	ASN	0	-0.046	-0.018	24.950	0.020	0.020	0.000	0.000	0.000	0.000
24	B	103	ARG	1	0.832	0.884	26.739	0.113	0.113	0.000	0.000	0.000	0.000
25	B	104	VAL	0	0.011	0.024	24.949	0.010	0.010	0.000	0.000	0.000	0.000
26	B	105	MET	0	-0.042	-0.005	22.450	0.001	0.001	0.000	0.000	0.000	0.000
27	B	106	TRP	0	-0.029	-0.033	22.857	0.025	0.025	0.000	0.000	0.000	0.000
28	B	107	ASN	0	0.049	0.028	28.582	0.005	0.005	0.000	0.000	0.000	0.000
29	B	108	ASP	-1	-0.884	-0.962	30.523	-0.024	-0.024	0.000	0.000	0.000	0.000
30	B	109	ARG	1	0.793	0.896	32.879	0.085	0.085	0.000	0.000	0.000	0.000
31	B	110	TYR	0	0.035	0.004	29.898	-0.003	-0.003	0.000	0.000	0.000	0.000
32	B	111	ASP	-1	-0.835	-0.898	31.219	-0.045	-0.045	0.000	0.000	0.000	0.000
33	B	112	THR	0	-0.024	-0.019	31.037	-0.008	-0.008	0.000	0.000	0.000	0.000
34	B	113	LEU	0	-0.025	-0.005	25.190	0.004	0.004	0.000	0.000	0.000	0.000
35	B	114	LEU	0	0.018	-0.001	23.279	-0.010	-0.010	0.000	0.000	0.000	0.000
36	B	115	ILE	0	-0.027	-0.030	21.525	-0.009	-0.009	0.000	0.000	0.000	0.000
37	B	116	ALA	0	-0.037	-0.010	24.851	-0.018	-0.018	0.000	0.000	0.000	0.000
38	B	117	ARG	1	0.752	0.868	27.553	0.086	0.086	0.000	0.000	0.000	0.000
39	B	118	ASP	-1	-0.773	-0.900	28.600	-0.172	-0.172	0.000	0.000	0.000	0.000
40	B	119	PRO	0	0.003	-0.007	28.194	0.014	0.014	0.000	0.000	0.000	0.000
41	B	120	ARG	1	0.898	0.952	31.088	0.174	0.174	0.000	0.000	0.000	0.000
42	B	121	GLU	-1	-0.812	-0.871	34.293	-0.081	-0.081	0.000	0.000	0.000	0.000
43	B	122	ILE	0	0.029	0.008	31.141	0.010	0.010	0.000	0.000	0.000	0.000
44	B	123	LYS	1	0.839	0.917	35.003	0.120	0.120	0.000	0.000	0.000	0.000
45	B	124	ASN	0	0.020	0.007	36.619	0.006	0.006	0.000	0.000	0.000	0.000
46	B	125	ALA	0	-0.012	0.009	38.214	0.007	0.007	0.000	0.000	0.000	0.000
47	B	126	ILE	0	-0.015	-0.003	35.630	0.007	0.007	0.000	0.000	0.000	0.000
48	B	127	GLU	-1	-0.899	-0.964	39.989	-0.083	-0.083	0.000	0.000	0.000	0.000
49	B	128	LYS	1	0.827	0.901	42.496	0.051	0.051	0.000	0.000	0.000	0.000
50	B	129	SER	0	-0.004	-0.003	42.809	0.006	0.006	0.000	0.000	0.000	0.000
51	B	130	VAL	0	0.023	0.009	42.879	0.004	0.004	0.000	0.000	0.000	0.000
52	B	131	THR	0	-0.023	-0.018	45.598	0.002	0.002	0.000	0.000	0.000	0.000
53	B	132	ASP	-1	-0.882	-0.911	47.911	-0.040	-0.040	0.000	0.000	0.000	0.000
54	B	133	PHE	0	-0.041	-0.009	47.451	0.003	0.003	0.000	0.000	0.000	0.000
55	B	134	GLY	0	-0.012	-0.003	50.435	0.002	0.002	0.000	0.000	0.000	0.000
56	B	135	GLY	0	-0.022	-0.015	48.533	0.000	0.000	0.000	0.000	0.000	0.000
57	B	136	LEU	0	-0.012	-0.015	42.695	0.002	0.002	0.000	0.000	0.000	0.000
58	B	137	GLU	-1	-0.798	-0.898	46.549	-0.032	-0.032	0.000	0.000	0.000	0.000
59	B	138	ASN	0	0.012	0.015	48.802	0.004	0.004	0.000	0.000	0.000	0.000
60	B	139	TYR	0	0.010	0.012	42.253	0.003	0.003	0.000	0.000	0.000	0.000
61	B	140	LYS	1	0.823	0.912	43.291	0.039	0.039	0.000	0.000	0.000	0.000
62	B	141	GLU	-1	-0.925	-0.942	46.118	-0.008	-0.008	0.000	0.000	0.000	0.000
63	B	142	LEU	0	-0.062	-0.034	49.209	0.004	0.004	0.000	0.000	0.000	0.000
64	B	143	THR	0	-0.091	-0.062	43.910	0.003	0.003	0.000	0.000	0.000	0.000
65	B	144	GLY	0	-0.018	0.001	44.391	0.002	0.002	0.000	0.000	0.000	0.000
66	B	145	GLY	0	-0.035	-0.036	44.482	0.002	0.002	0.000	0.000	0.000	0.000
67	B	146	ALA	0	-0.037	-0.017	40.485	-0.003	-0.003	0.000	0.000	0.000	0.000
68	B	147	ASP	-1	-0.804	-0.928	38.915	-0.052	-0.052	0.000	0.000	0.000	0.000
69	B	148	PRO	0	-0.025	-0.001	38.058	-0.001	-0.001	0.000	0.000	0.000	0.000
70	B	149	PHE	0	-0.022	-0.011	36.625	-0.006	-0.006	0.000	0.000	0.000	0.000
71	B	150	ALA	0	-0.013	0.010	34.876	-0.010	-0.010	0.000	0.000	0.000	0.000
72	B	151	LEU	0	-0.040	-0.016	28.386	-0.002	-0.002	0.000	0.000	0.000	0.000
73	B	152	MET	0	0.029	0.015	30.405	0.012	0.012	0.000	0.000	0.000	0.000
74	B	153	THR	0	-0.016	-0.013	28.068	-0.005	-0.005	0.000	0.000	0.000	0.000
75	B	154	PRO	0	-0.026	0.000	26.214	0.007	0.007	0.000	0.000	0.000	0.000
76	B	155	VAL	0	0.088	0.049	28.674	0.014	0.014	0.000	0.000	0.000	0.000
77	B	156	OCS	-1	-0.849	-0.907	27.684	0.082	0.082	0.000	0.000	0.000	0.000
78	B	157	GLY	0	0.019	0.002	27.656	0.006	0.006	0.000	0.000	0.000	0.000
79	B	158	LEU	0	-0.007	0.011	28.867	0.001	0.001	0.000	0.000	0.000	0.000
80	B	159	SER	0	-0.011	-0.025	24.300	-0.006	-0.006	0.000	0.000	0.000	0.000
81	B	160	ALA	0	0.021	0.014	23.969	-0.002	-0.002	0.000	0.000	0.000	0.000
82	B	161	ASN	0	0.026	-0.007	24.459	0.014	0.014	0.000	0.000	0.000	0.000
83	B	162	ASN	0	0.023	0.013	25.426	-0.019	-0.019	0.000	0.000	0.000	0.000
84	B	163	ILE	0	-0.003	-0.007	19.164	-0.019	-0.019	0.000	0.000	0.000	0.000
85	B	164	PHE	0	0.041	0.012	20.652	0.002	0.002	0.000	0.000	0.000	0.000
86	B	165	LYS	1	0.770	0.893	21.996	0.045	0.045	0.000	0.000	0.000	0.000
87	B	166	LEU	0	-0.007	0.003	18.701	-0.018	-0.018	0.000	0.000	0.000	0.000
88	B	167	MET	0	-0.061	-0.024	15.205	-0.042	-0.042	0.000	0.000	0.000	0.000
89	B	168	THR	0	-0.025	-0.033	18.307	-0.017	-0.017	0.000	0.000	0.000	0.000
90	B	169	GLU	-1	-0.748	-0.825	20.916	-0.089	-0.089	0.000	0.000	0.000	0.000
91	B	170	LYS	1	0.859	0.907	20.235	0.147	0.147	0.000	0.000	0.000	0.000
92	B	171	ASP	-1	-0.849	-0.924	22.221	-0.175	-0.175	0.000	0.000	0.000	0.000
93	B	172	VAL	0	-0.037	-0.009	25.582	0.004	0.004	0.000	0.000	0.000	0.000
94	B	173	PRO	0	-0.025	-0.007	26.906	0.003	0.003	0.000	0.000	0.000	0.000
95	B	174	ILE	0	-0.009	-0.006	24.259	0.012	0.012	0.000	0.000	0.000	0.000
96	B	175	ASP	-1	-0.793	-0.895	28.178	0.010	0.010	0.000	0.000	0.000	0.000
97	B	176	PRO	0	0.019	0.012	27.137	0.011	0.011	0.000	0.000	0.000	0.000
98	B	177	THR	0	-0.115	-0.070	29.174	0.015	0.015	0.000	0.000	0.000	0.000
99	B	178	SER	0	-0.004	-0.015	32.018	-0.004	-0.004	0.000	0.000	0.000	0.000
100	B	179	ILE	0	-0.053	0.006	27.345	-0.001	-0.001	0.000	0.000	0.000	0.000
101	B	180	GLU	-1	-0.938	-0.972	31.610	0.078	0.078	0.000	0.000	0.000	0.000
102	B	181	TYR	0	-0.127	-0.073	28.904	0.017	0.017	0.000	0.000	0.000	0.000
103	B	182	LEU	0	-0.001	0.011	27.931	-0.008	-0.008	0.000	0.000	0.000	0.000
104	B	183	GLU	-1	-0.811	-0.923	31.584	0.106	0.106	0.000	0.000	0.000	0.000
105	B	184	ASN	0	-0.029	-0.025	33.664	0.004	0.004	0.000	0.000	0.000	0.000
106	B	185	THR	0	0.007	0.025	29.770	0.004	0.004	0.000	0.000	0.000	0.000
107	B	186	SER	0	-0.029	-0.047	29.654	0.006	0.006	0.000	0.000	0.000	0.000
108	B	187	PHE	0	0.045	0.001	20.347	0.007	0.007	0.000	0.000	0.000	0.000
109	B	188	ALA	0	0.023	-0.001	24.190	0.018	0.018	0.000	0.000	0.000	0.000
110	B	189	GLU	-1	-0.840	-0.885	24.745	0.213	0.213	0.000	0.000	0.000	0.000
111	B	190	HIS	0	0.063	0.024	23.852	0.001	0.001	0.000	0.000	0.000	0.000
112	B	191	VAL	0	-0.003	0.005	19.293	0.013	0.013	0.000	0.000	0.000	0.000
113	B	192	ASN	0	-0.034	-0.022	21.223	0.056	0.056	0.000	0.000	0.000	0.000
114	B	193	THR	0	-0.082	-0.037	23.464	-0.008	-0.008	0.000	0.000	0.000	0.000
115	B	194	LEU	0	-0.053	-0.008	19.852	-0.010	-0.010	0.000	0.000	0.000	0.000
116	B	195	ASP	-1	-0.775	-0.873	18.497	0.440	0.440	0.000	0.000	0.000	0.000
117	B	196	SER	0	-0.002	-0.018	15.468	0.014	0.014	0.000	0.000	0.000	0.000
118	B	197	HIS	0	-0.052	-0.046	13.786	0.231	0.231	0.000	0.000	0.000	0.000
119	B	198	LYS	1	0.851	0.939	13.730	-0.257	-0.257	0.000	0.000	0.000	0.000
120	B	199	ASN	0	-0.056	-0.016	11.867	0.326	0.326	0.000	0.000	0.000	0.000
121	B	200	TYR	0	0.020	-0.009	14.833	-0.093	-0.093	0.000	0.000	0.000	0.000
122	B	201	VAL	0	-0.031	-0.004	16.513	0.066	0.066	0.000	0.000	0.000	0.000
123	B	202	VAL	0	0.002	-0.016	18.801	-0.032	-0.032	0.000	0.000	0.000	0.000
124	B	203	ILE	0	0.022	0.030	21.812	0.010	0.010	0.000	0.000	0.000	0.000
125	B	204	VAL	0	0.023	0.004	23.895	-0.001	-0.001	0.000	0.000	0.000	0.000
126	B	205	ASN	0	-0.017	-0.015	26.551	-0.020	-0.020	0.000	0.000	0.000	0.000
127	B	206	ASP	-1	-0.770	-0.894	29.035	0.159	0.159	0.000	0.000	0.000	0.000
128	B	207	GLY	0	0.005	-0.009	30.982	-0.007	-0.007	0.000	0.000	0.000	0.000
129	B	208	ARG	1	0.770	0.875	30.527	-0.168	-0.168	0.000	0.000	0.000	0.000
130	B	209	LEU	0	-0.046	-0.022	28.953	-0.005	-0.005	0.000	0.000	0.000	0.000
131	B	210	GLY	0	-0.035	0.004	33.122	-0.006	-0.006	0.000	0.000	0.000	0.000
132	B	211	HIS	1	0.832	0.899	26.144	-0.142	-0.142	0.000	0.000	0.000	0.000
133	B	212	LYS	1	0.929	0.954	27.741	-0.071	-0.071	0.000	0.000	0.000	0.000
134	B	213	PHE	0	-0.028	-0.019	22.457	0.000	0.000	0.000	0.000	0.000	0.000
135	B	214	LEU	0	-0.019	-0.005	20.155	-0.002	-0.002	0.000	0.000	0.000	0.000
136	B	215	ILE	0	0.012	0.005	17.857	0.028	0.028	0.000	0.000	0.000	0.000
137	B	216	ASP	-1	-0.769	-0.852	13.444	0.518	0.518	0.000	0.000	0.000	0.000
138	B	217	LEU	0	0.014	-0.005	14.202	0.082	0.082	0.000	0.000	0.000	0.000
139	B	218	PRO	0	0.006	-0.003	9.462	-0.009	-0.009	0.000	0.000	0.000	0.000
140	B	219	ALA	0	0.031	0.030	10.982	0.045	0.045	0.000	0.000	0.000	0.000
141	B	220	LEU	0	-0.095	-0.080	9.034	0.518	0.518	0.000	0.000	0.000	0.000
142	B	221	THR	0	-0.007	-0.006	7.696	0.723	0.723	0.000	0.000	0.000	0.000
143	B	222	GLN	0	-0.020	0.021	9.484	-0.263	-0.263	0.000	0.000	0.000	0.000
144	B	223	GLY	0	0.069	0.024	12.906	-0.043	-0.043	0.000	0.000	0.000	0.000
145	B	224	PRO	0	-0.037	-0.006	13.105	-0.079	-0.079	0.000	0.000	0.000	0.000
146	B	225	ARG	1	0.884	0.928	12.897	-0.580	-0.580	0.000	0.000	0.000	0.000
147	B	226	THR	0	-0.007	0.011	10.321	0.059	0.059	0.000	0.000	0.000	0.000
148	B	227	ALA	0	0.027	0.015	12.849	0.010	0.010	0.000	0.000	0.000	0.000
149	B	228	TYR	0	-0.032	-0.001	8.490	0.040	0.040	0.000	0.000	0.000	0.000
150	B	229	ILE	0	0.041	0.037	14.775	-0.040	-0.040	0.000	0.000	0.000	0.000
151	B	230	ILE	0	-0.033	-0.005	15.414	0.006	0.006	0.000	0.000	0.000	0.000
152	B	231	GLN	0	0.029	0.017	19.145	-0.023	-0.023	0.000	0.000	0.000	0.000
153	B	232	SER	0	-0.001	-0.004	22.786	-0.001	-0.001	0.000	0.000	0.000	0.000
154	B	233	ASP	-1	-0.791	-0.920	25.591	0.112	0.112	0.000	0.000	0.000	0.000
155	B	234	LEU	0	0.002	0.015	28.941	-0.003	-0.003	0.000	0.000	0.000	0.000
156	B	235	GLY	0	-0.014	0.004	31.788	-0.004	-0.004	0.000	0.000	0.000	0.000
157	B	236	GLY	0	0.017	0.010	33.221	-0.007	-0.007	0.000	0.000	0.000	0.000
158	B	237	GLY	0	0.011	0.008	34.736	-0.003	-0.003	0.000	0.000	0.000	0.000
159	B	238	ALA	0	0.001	-0.005	32.842	0.001	0.001	0.000	0.000	0.000	0.000
160	B	239	LEU	0	0.010	0.010	27.459	0.008	0.008	0.000	0.000	0.000	0.000
161	B	240	PRO	0	-0.017	-0.006	28.545	-0.010	-0.010	0.000	0.000	0.000	0.000
162	B	241	ALA	0	0.026	0.010	29.265	0.006	0.006	0.000	0.000	0.000	0.000
163	B	242	VAL	0	-0.067	-0.036	23.996	0.008	0.008	0.000	0.000	0.000	0.000
164	B	243	ARG	1	0.854	0.923	24.736	-0.022	-0.022	0.000	0.000	0.000	0.000
165	B	244	VAL	0	0.053	0.019	21.120	0.017	0.017	0.000	0.000	0.000	0.000
166	B	245	GLU	-1	-0.812	-0.914	20.600	0.028	0.028	0.000	0.000	0.000	0.000
167	B	246	ASP	-1	-0.839	-0.918	19.945	0.078	0.078	0.000	0.000	0.000	0.000
168	B	247	TRP	0	-0.002	-0.017	18.372	0.018	0.018	0.000	0.000	0.000	0.000
169	B	248	ILE	0	0.014	-0.012	15.293	0.054	0.054	0.000	0.000	0.000	0.000
170	B	249	SER	0	-0.080	-0.025	15.695	0.067	0.067	0.000	0.000	0.000	0.000
171	B	250	ARG	1	0.837	0.900	16.051	-0.165	-0.165	0.000	0.000	0.000	0.000
172	B	251	ARG	1	0.771	0.874	16.218	-0.315	-0.315	0.000	0.000	0.000	0.000
173	B	252	GLY	0	0.041	0.051	14.741	0.040	0.040	0.000	0.000	0.000	0.000
174	B	253	SER	0	-0.083	-0.055	9.497	0.033	0.033	0.000	0.000	0.000	0.000
175	B	254	ASP	-1	-0.827	-0.898	10.721	0.628	0.628	0.000	0.000	0.000	0.000
176	B	255	PRO	0	-0.030	-0.010	10.483	-0.036	-0.036	0.000	0.000	0.000	0.000
177	B	256	VAL	0	-0.005	-0.003	13.320	-0.058	-0.058	0.000	0.000	0.000	0.000
178	B	257	SER	0	0.030	0.011	16.659	0.051	0.051	0.000	0.000	0.000	0.000
179	B	258	LEU	0	0.041	-0.004	16.984	-0.037	-0.037	0.000	0.000	0.000	0.000
180	B	259	ASP	-1	-0.884	-0.927	19.754	0.289	0.289	0.000	0.000	0.000	0.000
181	B	260	GLU	-1	-0.835	-0.904	21.643	0.341	0.341	0.000	0.000	0.000	0.000
182	B	261	LEU	0	0.011	0.007	19.442	-0.028	-0.028	0.000	0.000	0.000	0.000
183	B	262	ASN	0	-0.008	-0.015	23.040	-0.036	-0.036	0.000	0.000	0.000	0.000
184	B	263	GLN	0	-0.048	-0.029	25.303	-0.037	-0.037	0.000	0.000	0.000	0.000
185	B	264	LEU	0	0.006	0.013	25.335	-0.020	-0.020	0.000	0.000	0.000	0.000
186	B	265	LEU	0	-0.045	-0.017	24.250	-0.022	-0.022	0.000	0.000	0.000	0.000
187	B	266	SER	0	0.044	0.040	28.081	-0.013	-0.013	0.000	0.000	0.000	0.000
188	B	267	LYS	1	0.828	0.890	30.907	-0.154	-0.154	0.000	0.000	0.000	0.000
189	B	268	ASP	-1	-0.822	-0.921	33.984	0.141	0.141	0.000	0.000	0.000	0.000
190	B	269	PHE	0	-0.021	-0.002	30.103	-0.002	-0.002	0.000	0.000	0.000	0.000
191	B	270	SER	0	0.021	0.012	33.491	0.000	0.000	0.000	0.000	0.000	0.000
192	B	271	LYS	1	0.867	0.943	36.637	-0.142	-0.142	0.000	0.000	0.000	0.000
193	B	272	MET	0	-0.043	-0.003	32.858	0.003	0.003	0.000	0.000	0.000	0.000
194	B	273	PRO	0	0.036	0.014	35.580	-0.007	-0.007	0.000	0.000	0.000	0.000
195	B	274	ASP	-1	-0.737	-0.875	35.690	0.125	0.125	0.000	0.000	0.000	0.000
196	B	275	ASP	-1	-0.855	-0.927	34.182	0.176	0.176	0.000	0.000	0.000	0.000
197	B	276	VAL	0	-0.002	0.009	31.164	0.011	0.011	0.000	0.000	0.000	0.000
198	B	277	GLN	0	-0.013	-0.008	30.727	0.013	0.013	0.000	0.000	0.000	0.000
199	B	278	THR	0	-0.004	-0.025	30.665	0.006	0.006	0.000	0.000	0.000	0.000
200	B	279	ARG	1	0.862	0.926	27.997	-0.205	-0.205	0.000	0.000	0.000	0.000
201	B	280	LEU	0	0.002	0.009	25.981	0.016	0.016	0.000	0.000	0.000	0.000
202	B	281	LEU	0	0.026	0.009	25.646	0.017	0.017	0.000	0.000	0.000	0.000
203	B	282	ALA	0	-0.001	0.004	25.951	0.008	0.008	0.000	0.000	0.000	0.000
204	B	283	SER	0	-0.036	-0.039	22.672	0.016	0.016	0.000	0.000	0.000	0.000
205	B	284	ILE	0	-0.002	-0.005	21.118	0.034	0.034	0.000	0.000	0.000	0.000
206	B	285	LEU	0	-0.035	-0.017	21.400	0.013	0.013	0.000	0.000	0.000	0.000
207	B	286	GLN	0	0.073	0.057	23.917	-0.008	-0.008	0.000	0.000	0.000	0.000
208	B	287	ILE	0	-0.024	-0.009	21.527	0.026	0.026	0.000	0.000	0.000	0.000
209	B	288	ASP	-1	-0.818	-0.906	21.915	0.193	0.193	0.000	0.000	0.000	0.000
210	B	289	LYS	1	0.813	0.913	17.592	-0.422	-0.422	0.000	0.000	0.000	0.000
211	B	290	ASP	-1	-0.822	-0.924	24.496	0.156	0.156	0.000	0.000	0.000	0.000
212	B	291	PRO	0	-0.005	-0.028	28.160	-0.008	-0.008	0.000	0.000	0.000	0.000
213	B	292	HIS	0	-0.048	-0.022	30.667	-0.013	-0.013	0.000	0.000	0.000	0.000
214	B	293	LYS	1	0.820	0.908	28.465	-0.155	-0.155	0.000	0.000	0.000	0.000
215	B	294	VAL	0	-0.041	-0.008	29.361	-0.002	-0.002	0.000	0.000	0.000	0.000
216	B	295	ASP	-1	-0.854	-0.926	32.486	0.097	0.097	0.000	0.000	0.000	0.000
217	B	296	ILE	0	0.015	-0.019	33.729	-0.003	-0.003	0.000	0.000	0.000	0.000
218	B	297	LYS	1	0.799	0.906	36.197	-0.110	-0.110	0.000	0.000	0.000	0.000
219	B	298	LYS	1	0.849	0.938	36.854	-0.090	-0.090	0.000	0.000	0.000	0.000
220	B	299	LEU	0	-0.052	-0.010	33.309	0.000	0.000	0.000	0.000	0.000	0.000
221	B	300	HIS	0	0.010	0.005	37.277	-0.005	-0.005	0.000	0.000	0.000	0.000
222	B	301	LEU	0	0.010	-0.013	38.124	0.005	0.005	0.000	0.000	0.000	0.000
223	B	302	ASP	-1	-0.919	-0.948	39.450	0.094	0.094	0.000	0.000	0.000	0.000
224	B	303	GLY	0	-0.043	-0.013	37.209	-0.003	-0.003	0.000	0.000	0.000	0.000
225	B	304	LYS	1	0.854	0.900	36.460	-0.086	-0.086	0.000	0.000	0.000	0.000
226	B	305	LEU	0	-0.021	0.013	28.897	0.000	0.000	0.000	0.000	0.000	0.000
227	B	306	ARG	1	0.949	0.976	31.408	-0.096	-0.096	0.000	0.000	0.000	0.000
228	B	307	PHE	0	-0.004	0.000	25.954	0.006	0.006	0.000	0.000	0.000	0.000
229	B	308	ALA	0	0.069	0.042	26.444	-0.007	-0.007	0.000	0.000	0.000	0.000
230	B	309	SER	0	-0.004	0.018	22.368	0.015	0.015	0.000	0.000	0.000	0.000
231	B	310	HIS	0	-0.005	-0.016	21.868	-0.034	-0.034	0.000	0.000	0.000	0.000
232	B	311	GLU	-1	-0.841	-0.909	18.989	0.219	0.219	0.000	0.000	0.000	0.000
233	B	312	TYR	0	-0.073	-0.050	13.024	-0.038	-0.038	0.000	0.000	0.000	0.000
234	B	313	ASP	-1	-0.801	-0.909	13.298	-0.210	-0.210	0.000	0.000	0.000	0.000
235	B	314	PHE	0	0.016	-0.002	7.700	0.014	0.014	0.000	0.000	0.000	0.000
236	B	315	ARG	1	0.937	0.962	7.993	1.607	1.607	0.000	0.000	0.000	0.000
237	B	316	GLN	0	0.042	0.020	12.081	-0.110	-0.110	0.000	0.000	0.000	0.000
238	B	317	PHE	0	0.054	0.041	12.053	-0.030	-0.030	0.000	0.000	0.000	0.000
239	B	318	GLN	0	-0.009	-0.020	7.537	0.000	0.000	0.000	0.000	0.000	0.000
240	B	319	ARG	1	0.827	0.923	12.980	0.464	0.464	0.000	0.000	0.000	0.000
241	B	320	ASN	0	-0.011	-0.018	15.618	-0.032	-0.032	0.000	0.000	0.000	0.000
242	B	321	ALA	0	0.000	-0.006	14.877	0.018	0.018	0.000	0.000	0.000	0.000
243	B	322	GLN	0	-0.009	-0.007	13.200	0.078	0.078	0.000	0.000	0.000	0.000
244	B	323	TYR	0	-0.018	-0.005	16.267	0.004	0.004	0.000	0.000	0.000	0.000
245	B	324	VAL	0	0.018	0.001	19.827	0.018	0.018	0.000	0.000	0.000	0.000
246	B	325	ALA	0	-0.009	-0.020	17.367	0.023	0.023	0.000	0.000	0.000	0.000
247	B	326	GLY	0	-0.053	-0.008	19.478	-0.014	-0.014	0.000	0.000	0.000	0.000
248	B	327	LEU	0	-0.097	-0.041	20.486	0.026	0.026	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(B:80:HIS)