FMO DATABASE

FMODB ID: LZMM9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3226582.815282
FMO2-HF: Nuclear repulsion	3129124.854552
FMO2-HF: Total energy	-97457.96073
FMO2-MP2: Total energy	-97744.430847

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.
-7.894	-2.043	0.241	-2.249	-3.845	0.006

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 : 0.069 / q_NPA : 0.021

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	0.049	0.030	3.153	-3.103	-0.968	0.003	-0.930	-1.209	0.001
4	B	83	THR	0	0.028	0.012	3.121	-3.855	-1.681	0.198	-0.888	-1.484	0.003
5	B	84	LEU	0	0.000	0.001	3.711	-2.687	-1.297	0.041	-0.421	-1.010	0.002
6	B	85	ARG	1	0.841	0.912	5.594	-1.584	-1.432	-0.001	-0.010	-0.142	0.000
7	B	86	LYS	1	0.885	0.951	7.968	-0.752	-0.752	0.000	0.000	0.000	0.000
8	B	87	ALA	0	0.006	0.000	6.942	-0.194	-0.194	0.000	0.000	0.000	0.000
9	B	88	THR	0	-0.032	-0.016	8.843	-0.237	-0.237	0.000	0.000	0.000	0.000
10	B	89	LEU	0	0.016	0.008	10.935	-0.016	-0.016	0.000	0.000	0.000	0.000
11	B	90	ALA	0	-0.011	-0.004	11.982	-0.026	-0.026	0.000	0.000	0.000	0.000
12	B	91	SER	0	-0.008	-0.019	11.824	-0.027	-0.027	0.000	0.000	0.000	0.000
13	B	92	LEU	0	0.032	0.028	14.111	0.008	0.008	0.000	0.000	0.000	0.000
14	B	93	MET	0	-0.004	0.013	16.668	0.016	0.016	0.000	0.000	0.000	0.000
15	B	94	GLN	0	-0.033	-0.011	14.922	-0.038	-0.038	0.000	0.000	0.000	0.000
16	B	95	SER	0	-0.023	-0.008	18.302	0.007	0.007	0.000	0.000	0.000	0.000
17	B	96	LEU	0	-0.010	-0.006	20.150	0.011	0.011	0.000	0.000	0.000	0.000
18	B	97	SER	0	-0.026	-0.010	22.324	0.019	0.019	0.000	0.000	0.000	0.000
19	B	98	GLY	0	0.022	0.016	24.159	0.004	0.004	0.000	0.000	0.000	0.000
20	B	99	GLU	-1	-0.783	-0.870	25.881	-0.100	-0.100	0.000	0.000	0.000	0.000
21	B	100	SER	0	-0.001	-0.010	26.514	0.017	0.017	0.000	0.000	0.000	0.000
22	B	101	SER	0	0.029	-0.002	22.379	0.007	0.007	0.000	0.000	0.000	0.000
23	B	102	ASN	0	-0.064	-0.030	24.540	0.021	0.021	0.000	0.000	0.000	0.000
24	B	103	ARG	1	0.859	0.895	26.200	0.095	0.095	0.000	0.000	0.000	0.000
25	B	104	VAL	0	0.001	0.011	24.832	0.011	0.011	0.000	0.000	0.000	0.000
26	B	105	MET	0	-0.045	-0.004	22.030	0.005	0.005	0.000	0.000	0.000	0.000
27	B	106	TRP	0	-0.004	-0.025	22.682	0.028	0.028	0.000	0.000	0.000	0.000
28	B	107	ASN	0	0.030	0.024	28.101	0.002	0.002	0.000	0.000	0.000	0.000
29	B	108	ASP	-1	-0.861	-0.939	30.259	-0.008	-0.008	0.000	0.000	0.000	0.000
30	B	109	ARG	1	0.766	0.857	32.803	0.062	0.062	0.000	0.000	0.000	0.000
31	B	110	TYR	0	0.037	0.011	29.715	-0.004	-0.004	0.000	0.000	0.000	0.000
32	B	111	ASP	-1	-0.821	-0.892	31.141	-0.018	-0.018	0.000	0.000	0.000	0.000
33	B	112	THR	0	-0.030	-0.020	30.607	-0.006	-0.006	0.000	0.000	0.000	0.000
34	B	113	LEU	0	-0.024	-0.003	25.277	0.006	0.006	0.000	0.000	0.000	0.000
35	B	114	LEU	0	-0.008	-0.007	23.012	-0.015	-0.015	0.000	0.000	0.000	0.000
36	B	115	ILE	0	-0.027	-0.034	21.174	-0.013	-0.013	0.000	0.000	0.000	0.000
37	B	116	ALA	0	-0.033	-0.006	24.412	-0.019	-0.019	0.000	0.000	0.000	0.000
38	B	117	ARG	1	0.784	0.895	27.462	0.051	0.051	0.000	0.000	0.000	0.000
39	B	118	ASP	-1	-0.775	-0.884	28.129	-0.155	-0.155	0.000	0.000	0.000	0.000
40	B	119	PRO	0	0.006	-0.007	27.924	0.013	0.013	0.000	0.000	0.000	0.000
41	B	120	ARG	1	0.873	0.937	30.715	0.151	0.151	0.000	0.000	0.000	0.000
42	B	121	GLU	-1	-0.809	-0.859	33.996	-0.062	-0.062	0.000	0.000	0.000	0.000
43	B	122	ILE	0	0.043	0.015	30.624	0.009	0.009	0.000	0.000	0.000	0.000
44	B	123	LYS	1	0.838	0.917	34.438	0.108	0.108	0.000	0.000	0.000	0.000
45	B	124	ASN	0	0.018	-0.003	36.080	0.003	0.003	0.000	0.000	0.000	0.000
46	B	125	ALA	0	-0.012	0.006	37.906	0.006	0.006	0.000	0.000	0.000	0.000
47	B	126	ILE	0	-0.009	0.000	35.113	0.006	0.006	0.000	0.000	0.000	0.000
48	B	127	GLU	-1	-0.902	-0.968	39.258	-0.074	-0.074	0.000	0.000	0.000	0.000
49	B	128	LYS	1	0.845	0.902	41.847	0.040	0.040	0.000	0.000	0.000	0.000
50	B	129	SER	0	0.012	0.013	42.176	0.005	0.005	0.000	0.000	0.000	0.000
51	B	130	VAL	0	0.018	0.004	42.170	0.004	0.004	0.000	0.000	0.000	0.000
52	B	131	THR	0	-0.083	-0.055	44.900	0.001	0.001	0.000	0.000	0.000	0.000
53	B	132	ASP	-1	-0.857	-0.903	47.226	-0.031	-0.031	0.000	0.000	0.000	0.000
54	B	133	PHE	0	-0.026	-0.004	46.706	0.003	0.003	0.000	0.000	0.000	0.000
55	B	134	GLY	0	-0.013	-0.003	49.716	0.002	0.002	0.000	0.000	0.000	0.000
56	B	135	GLY	0	-0.004	-0.007	48.489	-0.001	-0.001	0.000	0.000	0.000	0.000
57	B	136	LEU	0	-0.028	-0.009	41.946	0.002	0.002	0.000	0.000	0.000	0.000
58	B	137	GLU	-1	-0.796	-0.905	45.900	-0.028	-0.028	0.000	0.000	0.000	0.000
59	B	138	ASN	0	-0.003	0.005	48.059	0.003	0.003	0.000	0.000	0.000	0.000
60	B	139	TYR	0	-0.020	-0.007	41.761	0.003	0.003	0.000	0.000	0.000	0.000
61	B	140	LYS	1	0.808	0.933	42.561	0.034	0.034	0.000	0.000	0.000	0.000
62	B	141	GLU	-1	-0.923	-0.948	45.531	-0.004	-0.004	0.000	0.000	0.000	0.000
63	B	142	LEU	0	-0.067	-0.043	48.793	0.004	0.004	0.000	0.000	0.000	0.000
64	B	143	THR	0	-0.075	-0.058	43.480	0.002	0.002	0.000	0.000	0.000	0.000
65	B	144	GLY	0	-0.029	-0.005	44.128	0.003	0.003	0.000	0.000	0.000	0.000
66	B	145	GLY	0	-0.017	-0.017	43.987	0.002	0.002	0.000	0.000	0.000	0.000
67	B	146	ALA	0	-0.039	-0.013	39.831	-0.003	-0.003	0.000	0.000	0.000	0.000
68	B	147	ASP	-1	-0.768	-0.916	38.789	-0.042	-0.042	0.000	0.000	0.000	0.000
69	B	148	PRO	0	-0.027	-0.007	37.626	-0.001	-0.001	0.000	0.000	0.000	0.000
70	B	149	PHE	0	-0.018	-0.013	36.220	-0.006	-0.006	0.000	0.000	0.000	0.000
71	B	150	ALA	0	-0.019	0.010	34.325	-0.009	-0.009	0.000	0.000	0.000	0.000
72	B	151	LEU	0	-0.032	-0.011	27.912	-0.003	-0.003	0.000	0.000	0.000	0.000
73	B	152	MET	0	0.009	-0.002	29.679	0.010	0.010	0.000	0.000	0.000	0.000
74	B	153	THR	0	0.005	0.006	27.548	-0.005	-0.005	0.000	0.000	0.000	0.000
75	B	154	PRO	0	-0.053	-0.020	25.901	0.004	0.004	0.000	0.000	0.000	0.000
76	B	155	VAL	0	0.078	0.046	29.020	0.010	0.010	0.000	0.000	0.000	0.000
77	B	156	OCS	-1	-0.833	-0.897	27.481	0.099	0.099	0.000	0.000	0.000	0.000
78	B	157	GLY	0	0.035	0.005	27.402	0.009	0.009	0.000	0.000	0.000	0.000
79	B	158	LEU	0	0.000	0.015	28.850	0.003	0.003	0.000	0.000	0.000	0.000
80	B	159	SER	0	-0.015	-0.017	24.439	-0.002	-0.002	0.000	0.000	0.000	0.000
81	B	160	ALA	0	0.015	0.005	23.880	0.003	0.003	0.000	0.000	0.000	0.000
82	B	161	ASN	0	0.009	-0.011	24.383	0.020	0.020	0.000	0.000	0.000	0.000
83	B	162	ASN	0	0.038	0.010	25.345	-0.011	-0.011	0.000	0.000	0.000	0.000
84	B	163	ILE	0	0.000	0.001	19.051	-0.014	-0.014	0.000	0.000	0.000	0.000
85	B	164	PHE	0	0.038	0.008	20.551	0.011	0.011	0.000	0.000	0.000	0.000
86	B	165	LYS	1	0.771	0.900	21.912	0.009	0.009	0.000	0.000	0.000	0.000
87	B	166	LEU	0	-0.011	0.003	18.408	-0.009	-0.009	0.000	0.000	0.000	0.000
88	B	167	MET	0	-0.062	-0.031	15.163	-0.034	-0.034	0.000	0.000	0.000	0.000
89	B	168	THR	0	-0.037	-0.036	18.041	0.008	0.008	0.000	0.000	0.000	0.000
90	B	169	GLU	-1	-0.741	-0.837	20.749	-0.035	-0.035	0.000	0.000	0.000	0.000
91	B	170	LYS	1	0.807	0.872	20.491	0.072	0.072	0.000	0.000	0.000	0.000
92	B	171	ASP	-1	-0.804	-0.898	22.398	-0.120	-0.120	0.000	0.000	0.000	0.000
93	B	172	VAL	0	-0.034	-0.002	25.832	-0.001	-0.001	0.000	0.000	0.000	0.000
94	B	173	PRO	0	-0.020	-0.008	26.976	0.005	0.005	0.000	0.000	0.000	0.000
95	B	174	ILE	0	0.002	-0.001	24.385	0.012	0.012	0.000	0.000	0.000	0.000
96	B	175	ASP	-1	-0.747	-0.856	28.405	0.036	0.036	0.000	0.000	0.000	0.000
97	B	176	PRO	0	-0.015	-0.010	26.860	0.010	0.010	0.000	0.000	0.000	0.000
98	B	177	THR	0	-0.085	-0.069	28.967	0.014	0.014	0.000	0.000	0.000	0.000
99	B	178	SER	0	-0.039	-0.024	32.277	-0.005	-0.005	0.000	0.000	0.000	0.000
100	B	179	ILE	0	-0.054	0.006	27.294	-0.001	-0.001	0.000	0.000	0.000	0.000
101	B	180	GLU	-1	-0.931	-0.961	31.380	0.100	0.100	0.000	0.000	0.000	0.000
102	B	181	TYR	0	-0.125	-0.086	29.153	0.017	0.017	0.000	0.000	0.000	0.000
103	B	182	LEU	0	-0.001	0.018	27.588	-0.009	-0.009	0.000	0.000	0.000	0.000
104	B	183	GLU	-1	-0.803	-0.928	31.269	0.114	0.114	0.000	0.000	0.000	0.000
105	B	184	ASN	0	-0.027	-0.021	33.389	0.005	0.005	0.000	0.000	0.000	0.000
106	B	185	THR	0	0.001	0.010	29.760	0.002	0.002	0.000	0.000	0.000	0.000
107	B	186	SER	0	-0.037	-0.056	28.988	0.006	0.006	0.000	0.000	0.000	0.000
108	B	187	PHE	0	0.038	-0.001	19.848	0.007	0.007	0.000	0.000	0.000	0.000
109	B	188	ALA	0	0.019	-0.001	23.950	0.021	0.021	0.000	0.000	0.000	0.000
110	B	189	GLU	-1	-0.810	-0.842	24.848	0.214	0.214	0.000	0.000	0.000	0.000
111	B	190	HIS	0	0.059	0.019	23.949	0.005	0.005	0.000	0.000	0.000	0.000
112	B	191	VAL	0	0.002	0.005	19.234	0.016	0.016	0.000	0.000	0.000	0.000
113	B	192	ASN	0	-0.035	-0.014	21.100	0.059	0.059	0.000	0.000	0.000	0.000
114	B	193	THR	0	-0.068	-0.035	23.293	-0.010	-0.010	0.000	0.000	0.000	0.000
115	B	194	LEU	0	-0.043	-0.008	19.286	-0.001	-0.001	0.000	0.000	0.000	0.000
116	B	195	ASP	-1	-0.736	-0.857	18.382	0.546	0.546	0.000	0.000	0.000	0.000
117	B	196	SER	0	-0.006	-0.016	14.765	0.017	0.017	0.000	0.000	0.000	0.000
118	B	197	HIS	0	-0.056	-0.039	13.572	0.247	0.247	0.000	0.000	0.000	0.000
119	B	198	LYS	1	0.816	0.917	13.815	-0.319	-0.319	0.000	0.000	0.000	0.000
120	B	199	ASN	0	-0.068	-0.029	11.368	0.344	0.344	0.000	0.000	0.000	0.000
121	B	200	TYR	0	0.019	-0.021	14.191	-0.101	-0.101	0.000	0.000	0.000	0.000
122	B	201	VAL	0	-0.034	-0.008	16.335	0.063	0.063	0.000	0.000	0.000	0.000
123	B	202	VAL	0	0.012	-0.016	18.642	-0.035	-0.035	0.000	0.000	0.000	0.000
124	B	203	ILE	0	0.016	0.029	21.761	0.011	0.011	0.000	0.000	0.000	0.000
125	B	204	VAL	0	0.007	-0.001	23.847	-0.003	-0.003	0.000	0.000	0.000	0.000
126	B	205	ASN	0	0.001	-0.013	26.490	-0.021	-0.021	0.000	0.000	0.000	0.000
127	B	206	ASP	-1	-0.766	-0.881	29.291	0.162	0.162	0.000	0.000	0.000	0.000
128	B	207	GLY	0	0.013	0.002	31.265	-0.007	-0.007	0.000	0.000	0.000	0.000
129	B	208	ARG	1	0.787	0.887	30.767	-0.172	-0.172	0.000	0.000	0.000	0.000
130	B	209	LEU	0	-0.048	-0.036	28.885	-0.005	-0.005	0.000	0.000	0.000	0.000
131	B	210	GLY	0	-0.038	0.001	33.171	-0.006	-0.006	0.000	0.000	0.000	0.000
132	B	211	HIS	1	0.833	0.910	26.506	-0.151	-0.151	0.000	0.000	0.000	0.000
133	B	212	LYS	1	0.922	0.948	27.694	-0.092	-0.092	0.000	0.000	0.000	0.000
134	B	213	PHE	0	-0.018	-0.016	22.579	0.000	0.000	0.000	0.000	0.000	0.000
135	B	214	LEU	0	-0.022	0.005	20.119	-0.003	-0.003	0.000	0.000	0.000	0.000
136	B	215	ILE	0	0.018	0.011	18.097	0.023	0.023	0.000	0.000	0.000	0.000
137	B	216	ASP	-1	-0.778	-0.858	13.434	0.632	0.632	0.000	0.000	0.000	0.000
138	B	217	LEU	0	0.030	0.014	13.870	0.063	0.063	0.000	0.000	0.000	0.000
139	B	218	PRO	0	0.002	-0.008	9.247	0.005	0.005	0.000	0.000	0.000	0.000
140	B	219	ALA	0	0.049	0.042	10.426	-0.006	-0.006	0.000	0.000	0.000	0.000
141	B	220	LEU	0	-0.080	-0.066	8.853	0.570	0.570	0.000	0.000	0.000	0.000
142	B	221	THR	0	0.013	0.003	7.496	0.547	0.547	0.000	0.000	0.000	0.000
143	B	222	GLN	0	-0.021	0.017	9.485	-0.254	-0.254	0.000	0.000	0.000	0.000
144	B	223	GLY	0	0.073	0.025	12.910	-0.033	-0.033	0.000	0.000	0.000	0.000
145	B	224	PRO	0	-0.028	-0.007	12.875	-0.061	-0.061	0.000	0.000	0.000	0.000
146	B	225	ARG	1	0.807	0.891	12.847	-0.640	-0.640	0.000	0.000	0.000	0.000
147	B	226	THR	0	-0.011	0.006	9.683	0.022	0.022	0.000	0.000	0.000	0.000
148	B	227	ALA	0	0.044	0.028	12.400	0.047	0.047	0.000	0.000	0.000	0.000
149	B	228	TYR	0	-0.055	-0.027	8.682	0.047	0.047	0.000	0.000	0.000	0.000
150	B	229	ILE	0	0.038	0.025	14.710	-0.037	-0.037	0.000	0.000	0.000	0.000
151	B	230	ILE	0	-0.030	-0.010	15.430	0.010	0.010	0.000	0.000	0.000	0.000
152	B	231	GLN	0	0.012	0.008	19.219	-0.024	-0.024	0.000	0.000	0.000	0.000
153	B	232	SER	0	0.004	-0.003	22.888	-0.008	-0.008	0.000	0.000	0.000	0.000
154	B	233	ASP	-1	-0.797	-0.921	25.781	0.121	0.121	0.000	0.000	0.000	0.000
155	B	234	LEU	0	0.006	0.011	29.226	-0.006	-0.006	0.000	0.000	0.000	0.000
156	B	235	GLY	0	-0.019	0.004	32.385	-0.005	-0.005	0.000	0.000	0.000	0.000
157	B	236	GLY	0	-0.015	-0.006	33.678	-0.005	-0.005	0.000	0.000	0.000	0.000
158	B	237	GLY	0	0.034	0.010	34.917	-0.002	-0.002	0.000	0.000	0.000	0.000
159	B	238	ALA	0	0.002	-0.007	33.020	-0.001	-0.001	0.000	0.000	0.000	0.000
160	B	239	LEU	0	0.012	0.009	27.757	0.011	0.011	0.000	0.000	0.000	0.000
161	B	240	PRO	0	-0.016	-0.001	28.709	-0.011	-0.011	0.000	0.000	0.000	0.000
162	B	241	ALA	0	0.014	0.006	29.706	0.006	0.006	0.000	0.000	0.000	0.000
163	B	242	VAL	0	-0.063	-0.039	24.347	0.007	0.007	0.000	0.000	0.000	0.000
164	B	243	ARG	1	0.849	0.918	23.887	-0.027	-0.027	0.000	0.000	0.000	0.000
165	B	244	VAL	0	0.036	0.021	21.058	0.020	0.020	0.000	0.000	0.000	0.000
166	B	245	GLU	-1	-0.759	-0.894	20.127	0.051	0.051	0.000	0.000	0.000	0.000
167	B	246	ASP	-1	-0.848	-0.916	19.676	0.085	0.085	0.000	0.000	0.000	0.000
168	B	247	TRP	0	0.007	-0.011	18.385	0.015	0.015	0.000	0.000	0.000	0.000
169	B	248	ILE	0	0.010	-0.009	15.187	0.060	0.060	0.000	0.000	0.000	0.000
170	B	249	SER	0	-0.077	-0.027	15.407	0.071	0.071	0.000	0.000	0.000	0.000
171	B	250	ARG	1	0.858	0.909	15.842	-0.147	-0.147	0.000	0.000	0.000	0.000
172	B	251	ARG	1	0.783	0.873	16.446	-0.311	-0.311	0.000	0.000	0.000	0.000
173	B	252	GLY	0	0.029	0.040	15.120	0.042	0.042	0.000	0.000	0.000	0.000
174	B	253	SER	0	-0.078	-0.054	10.101	0.052	0.052	0.000	0.000	0.000	0.000
175	B	254	ASP	-1	-0.815	-0.871	11.130	0.577	0.577	0.000	0.000	0.000	0.000
176	B	255	PRO	0	-0.032	-0.017	10.924	-0.025	-0.025	0.000	0.000	0.000	0.000
177	B	256	VAL	0	0.004	0.010	13.703	-0.066	-0.066	0.000	0.000	0.000	0.000
178	B	257	SER	0	0.018	0.013	16.734	0.052	0.052	0.000	0.000	0.000	0.000
179	B	258	LEU	0	0.027	-0.005	17.253	-0.036	-0.036	0.000	0.000	0.000	0.000
180	B	259	ASP	-1	-0.883	-0.920	19.978	0.270	0.270	0.000	0.000	0.000	0.000
181	B	260	GLU	-1	-0.811	-0.894	21.222	0.339	0.339	0.000	0.000	0.000	0.000
182	B	261	LEU	0	0.018	0.008	19.430	-0.024	-0.024	0.000	0.000	0.000	0.000
183	B	262	ASN	0	0.015	-0.002	23.002	-0.029	-0.029	0.000	0.000	0.000	0.000
184	B	263	GLN	0	-0.053	-0.039	25.372	-0.035	-0.035	0.000	0.000	0.000	0.000
185	B	264	LEU	0	0.000	0.003	25.318	-0.018	-0.018	0.000	0.000	0.000	0.000
186	B	265	LEU	0	-0.032	-0.018	24.335	-0.019	-0.019	0.000	0.000	0.000	0.000
187	B	266	SER	0	0.015	0.029	28.011	-0.015	-0.015	0.000	0.000	0.000	0.000
188	B	267	LYS	1	0.830	0.887	30.805	-0.168	-0.168	0.000	0.000	0.000	0.000
189	B	268	ASP	-1	-0.820	-0.918	33.962	0.140	0.140	0.000	0.000	0.000	0.000
190	B	269	PHE	0	-0.008	0.002	30.073	-0.003	-0.003	0.000	0.000	0.000	0.000
191	B	270	SER	0	-0.010	-0.004	33.518	0.000	0.000	0.000	0.000	0.000	0.000
192	B	271	LYS	1	0.854	0.939	36.638	-0.143	-0.143	0.000	0.000	0.000	0.000
193	B	272	MET	0	-0.041	-0.006	32.899	0.003	0.003	0.000	0.000	0.000	0.000
194	B	273	PRO	0	0.025	0.007	35.518	-0.006	-0.006	0.000	0.000	0.000	0.000
195	B	274	ASP	-1	-0.731	-0.855	35.623	0.122	0.122	0.000	0.000	0.000	0.000
196	B	275	ASP	-1	-0.802	-0.887	33.850	0.171	0.171	0.000	0.000	0.000	0.000
197	B	276	VAL	0	0.003	0.011	31.015	0.010	0.010	0.000	0.000	0.000	0.000
198	B	277	GLN	0	-0.004	-0.009	30.746	0.012	0.012	0.000	0.000	0.000	0.000
199	B	278	THR	0	0.007	-0.025	30.829	0.006	0.006	0.000	0.000	0.000	0.000
200	B	279	ARG	1	0.833	0.903	28.395	-0.191	-0.191	0.000	0.000	0.000	0.000
201	B	280	LEU	0	0.009	0.011	26.050	0.018	0.018	0.000	0.000	0.000	0.000
202	B	281	LEU	0	0.015	0.006	25.682	0.017	0.017	0.000	0.000	0.000	0.000
203	B	282	ALA	0	-0.016	-0.009	26.291	0.006	0.006	0.000	0.000	0.000	0.000
204	B	283	SER	0	-0.044	-0.049	22.535	0.017	0.017	0.000	0.000	0.000	0.000
205	B	284	ILE	0	-0.007	-0.007	21.290	0.033	0.033	0.000	0.000	0.000	0.000
206	B	285	LEU	0	-0.030	-0.011	21.614	0.014	0.014	0.000	0.000	0.000	0.000
207	B	286	GLN	0	0.073	0.048	24.173	-0.005	-0.005	0.000	0.000	0.000	0.000
208	B	287	ILE	0	-0.035	-0.016	21.839	0.026	0.026	0.000	0.000	0.000	0.000
209	B	288	ASP	-1	-0.797	-0.889	22.170	0.185	0.185	0.000	0.000	0.000	0.000
210	B	289	LYS	1	0.812	0.918	17.667	-0.412	-0.412	0.000	0.000	0.000	0.000
211	B	290	ASP	-1	-0.779	-0.887	24.381	0.150	0.150	0.000	0.000	0.000	0.000
212	B	291	PRO	0	0.015	-0.021	28.103	-0.008	-0.008	0.000	0.000	0.000	0.000
213	B	292	HIS	0	-0.070	-0.034	30.888	-0.012	-0.012	0.000	0.000	0.000	0.000
214	B	293	LYS	1	0.761	0.879	28.662	-0.155	-0.155	0.000	0.000	0.000	0.000
215	B	294	VAL	0	-0.028	-0.006	29.525	0.001	0.001	0.000	0.000	0.000	0.000
216	B	295	ASP	-1	-0.825	-0.900	32.623	0.094	0.094	0.000	0.000	0.000	0.000
217	B	296	ILE	0	0.012	-0.014	33.990	-0.002	-0.002	0.000	0.000	0.000	0.000
218	B	297	LYS	1	0.789	0.884	36.313	-0.109	-0.109	0.000	0.000	0.000	0.000
219	B	298	LYS	1	0.812	0.912	36.933	-0.094	-0.094	0.000	0.000	0.000	0.000
220	B	299	LEU	0	-0.050	-0.002	33.610	0.000	0.000	0.000	0.000	0.000	0.000
221	B	300	HIS	0	0.016	0.014	37.609	-0.005	-0.005	0.000	0.000	0.000	0.000
222	B	301	LEU	0	0.008	-0.011	38.380	0.005	0.005	0.000	0.000	0.000	0.000
223	B	302	ASP	-1	-0.892	-0.935	38.946	0.099	0.099	0.000	0.000	0.000	0.000
224	B	303	GLY	0	-0.034	-0.007	37.713	-0.002	-0.002	0.000	0.000	0.000	0.000
225	B	304	LYS	1	0.837	0.897	36.320	-0.097	-0.097	0.000	0.000	0.000	0.000
226	B	305	LEU	0	-0.012	0.010	28.980	0.001	0.001	0.000	0.000	0.000	0.000
227	B	306	ARG	1	0.922	0.974	31.289	-0.111	-0.111	0.000	0.000	0.000	0.000
228	B	307	PHE	0	0.004	-0.002	25.898	0.008	0.008	0.000	0.000	0.000	0.000
229	B	308	ALA	0	0.066	0.041	26.457	-0.008	-0.008	0.000	0.000	0.000	0.000
230	B	309	SER	0	-0.033	-0.006	22.391	0.017	0.017	0.000	0.000	0.000	0.000
231	B	310	HIS	0	-0.013	-0.011	21.538	-0.036	-0.036	0.000	0.000	0.000	0.000
232	B	311	GLU	-1	-0.783	-0.875	18.866	0.307	0.307	0.000	0.000	0.000	0.000
233	B	312	TYR	0	-0.060	-0.050	13.101	-0.025	-0.025	0.000	0.000	0.000	0.000
234	B	313	ASP	-1	-0.789	-0.885	13.466	-0.018	-0.018	0.000	0.000	0.000	0.000
235	B	314	PHE	0	0.022	0.002	7.648	0.031	0.031	0.000	0.000	0.000	0.000
236	B	315	ARG	1	0.926	0.954	7.659	1.347	1.347	0.000	0.000	0.000	0.000
237	B	316	GLN	0	0.043	0.030	12.204	-0.122	-0.122	0.000	0.000	0.000	0.000
238	B	317	PHE	0	0.052	0.037	11.661	-0.032	-0.032	0.000	0.000	0.000	0.000
239	B	318	GLN	0	-0.029	-0.025	7.380	-0.006	-0.006	0.000	0.000	0.000	0.000
240	B	319	ARG	1	0.813	0.898	12.858	0.291	0.291	0.000	0.000	0.000	0.000
241	B	320	ASN	0	-0.006	-0.015	15.774	-0.044	-0.044	0.000	0.000	0.000	0.000
242	B	321	ALA	0	0.015	0.005	14.656	0.007	0.007	0.000	0.000	0.000	0.000
243	B	322	GLN	0	-0.005	-0.012	12.771	0.065	0.065	0.000	0.000	0.000	0.000
244	B	323	TYR	0	-0.035	-0.007	16.054	-0.011	-0.011	0.000	0.000	0.000	0.000
245	B	324	VAL	0	0.035	0.011	19.718	0.009	0.009	0.000	0.000	0.000	0.000
246	B	325	ALA	0	0.004	0.000	16.996	0.015	0.015	0.000	0.000	0.000	0.000
247	B	326	GLY	0	-0.032	-0.007	19.022	-0.007	-0.007	0.000	0.000	0.000	0.000
248	B	327	LEU	0	-0.092	-0.029	20.234	0.039	0.039	0.000	0.000	0.000	0.000

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