FMO DATABASE

FMODB ID: JL669

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3214145.741547
FMO2-HF: Nuclear repulsion	3116689.560964
FMO2-HF: Total energy	-97456.180583
FMO2-MP2: Total energy	-97742.55849

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.
-6.647	-1.438	0.194	-1.972	-3.43	0.005

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 : 0.058 / 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	82	VAL	0	0.044	0.023	3.057	-4.095	-1.618	0.048	-1.065	-1.460	0.003
4	B	83	THR	0	0.013	-0.004	3.145	-3.109	-1.271	0.147	-0.695	-1.289	0.001
5	B	84	LEU	0	-0.003	0.006	4.048	-1.608	-0.844	0.000	-0.205	-0.559	0.001
6	B	85	ARG	1	0.861	0.917	5.939	-1.532	-1.402	-0.001	-0.007	-0.122	0.000
7	B	86	LYS	1	0.964	0.989	7.792	-0.966	-0.966	0.000	0.000	0.000	0.000
8	B	87	ALA	0	0.001	-0.003	7.457	-0.186	-0.186	0.000	0.000	0.000	0.000
9	B	88	THR	0	-0.020	-0.007	9.332	-0.251	-0.251	0.000	0.000	0.000	0.000
10	B	89	LEU	0	0.007	-0.003	11.329	-0.039	-0.039	0.000	0.000	0.000	0.000
11	B	90	ALA	0	-0.017	-0.006	12.430	-0.034	-0.034	0.000	0.000	0.000	0.000
12	B	91	SER	0	-0.012	-0.004	12.587	0.002	0.002	0.000	0.000	0.000	0.000
13	B	92	LEU	0	0.052	0.028	14.563	-0.007	-0.007	0.000	0.000	0.000	0.000
14	B	93	MET	0	-0.012	0.005	17.115	0.008	0.008	0.000	0.000	0.000	0.000
15	B	94	GLN	0	-0.010	-0.008	15.598	-0.007	-0.007	0.000	0.000	0.000	0.000
16	B	95	SER	0	-0.038	-0.016	18.971	-0.002	-0.002	0.000	0.000	0.000	0.000
17	B	96	LEU	0	0.020	0.014	20.755	0.000	0.000	0.000	0.000	0.000	0.000
18	B	97	SER	0	-0.035	0.000	23.411	0.012	0.012	0.000	0.000	0.000	0.000
19	B	98	GLY	0	0.016	0.013	24.605	-0.003	-0.003	0.000	0.000	0.000	0.000
20	B	99	GLU	-1	-0.789	-0.900	26.084	-0.084	-0.084	0.000	0.000	0.000	0.000
21	B	100	SER	0	0.005	-0.016	27.201	0.015	0.015	0.000	0.000	0.000	0.000
22	B	101	SER	0	0.044	0.032	22.933	0.007	0.007	0.000	0.000	0.000	0.000
23	B	102	ASN	0	-0.050	-0.027	25.045	0.019	0.019	0.000	0.000	0.000	0.000
24	B	103	ARG	1	0.857	0.913	26.849	0.081	0.081	0.000	0.000	0.000	0.000
25	B	104	VAL	0	-0.004	0.016	25.338	0.008	0.008	0.000	0.000	0.000	0.000
26	B	105	MET	0	-0.050	-0.015	22.589	0.005	0.005	0.000	0.000	0.000	0.000
27	B	106	TRP	0	-0.028	-0.030	22.978	0.027	0.027	0.000	0.000	0.000	0.000
28	B	107	ASN	0	0.044	0.022	28.682	0.006	0.006	0.000	0.000	0.000	0.000
29	B	108	ASP	-1	-0.890	-0.958	30.523	0.016	0.016	0.000	0.000	0.000	0.000
30	B	109	ARG	1	0.884	0.966	32.968	0.049	0.049	0.000	0.000	0.000	0.000
31	B	110	TYR	0	0.039	0.004	29.806	0.001	0.001	0.000	0.000	0.000	0.000
32	B	111	ASP	-1	-0.860	-0.917	31.332	-0.011	-0.011	0.000	0.000	0.000	0.000
33	B	112	THR	0	-0.009	-0.006	31.314	-0.010	-0.010	0.000	0.000	0.000	0.000
34	B	113	LEU	0	-0.016	0.000	25.531	0.007	0.007	0.000	0.000	0.000	0.000
35	B	114	LEU	0	0.011	-0.005	23.564	-0.010	-0.010	0.000	0.000	0.000	0.000
36	B	115	ILE	0	-0.032	-0.029	21.817	-0.008	-0.008	0.000	0.000	0.000	0.000
37	B	116	ALA	0	-0.029	-0.006	25.143	-0.019	-0.019	0.000	0.000	0.000	0.000
38	B	117	ARG	1	0.760	0.875	27.964	0.034	0.034	0.000	0.000	0.000	0.000
39	B	118	ASP	-1	-0.784	-0.915	28.913	-0.139	-0.139	0.000	0.000	0.000	0.000
40	B	119	PRO	0	-0.005	-0.010	28.558	0.013	0.013	0.000	0.000	0.000	0.000
41	B	120	ARG	1	0.919	0.962	31.419	0.145	0.145	0.000	0.000	0.000	0.000
42	B	121	GLU	-1	-0.884	-0.933	34.614	-0.052	-0.052	0.000	0.000	0.000	0.000
43	B	122	ILE	0	0.028	0.019	31.419	0.009	0.009	0.000	0.000	0.000	0.000
44	B	123	LYS	1	0.866	0.949	35.174	0.089	0.089	0.000	0.000	0.000	0.000
45	B	124	ASN	0	0.040	0.014	36.754	0.006	0.006	0.000	0.000	0.000	0.000
46	B	125	ALA	0	-0.013	0.012	38.485	0.006	0.006	0.000	0.000	0.000	0.000
47	B	126	ILE	0	-0.018	-0.004	35.705	0.005	0.005	0.000	0.000	0.000	0.000
48	B	127	GLU	-1	-0.902	-0.970	40.151	-0.061	-0.061	0.000	0.000	0.000	0.000
49	B	128	LYS	1	0.894	0.951	42.590	0.034	0.034	0.000	0.000	0.000	0.000
50	B	129	SER	0	0.008	0.005	42.782	0.004	0.004	0.000	0.000	0.000	0.000
51	B	130	VAL	0	0.036	0.015	43.162	0.003	0.003	0.000	0.000	0.000	0.000
52	B	131	THR	0	-0.059	-0.033	45.702	0.002	0.002	0.000	0.000	0.000	0.000
53	B	132	ASP	-1	-0.909	-0.940	48.012	-0.022	-0.022	0.000	0.000	0.000	0.000
54	B	133	PHE	0	-0.061	-0.023	46.862	0.003	0.003	0.000	0.000	0.000	0.000
55	B	134	GLY	0	-0.016	-0.005	50.542	0.002	0.002	0.000	0.000	0.000	0.000
56	B	135	GLY	0	-0.017	-0.014	48.644	0.000	0.000	0.000	0.000	0.000	0.000
57	B	136	LEU	0	-0.003	-0.017	42.834	0.003	0.003	0.000	0.000	0.000	0.000
58	B	137	GLU	-1	-0.878	-0.945	46.670	-0.011	-0.011	0.000	0.000	0.000	0.000
59	B	138	ASN	0	0.007	0.009	48.932	0.004	0.004	0.000	0.000	0.000	0.000
60	B	139	TYR	0	-0.004	0.011	41.633	0.002	0.002	0.000	0.000	0.000	0.000
61	B	140	LYS	1	0.916	0.969	43.052	0.016	0.016	0.000	0.000	0.000	0.000
62	B	141	GLU	-1	-0.932	-0.946	46.249	0.008	0.008	0.000	0.000	0.000	0.000
63	B	142	LEU	0	-0.039	-0.023	49.355	0.003	0.003	0.000	0.000	0.000	0.000
64	B	143	THR	0	-0.088	-0.062	43.978	0.003	0.003	0.000	0.000	0.000	0.000
65	B	144	GLY	0	-0.019	0.002	44.402	0.003	0.003	0.000	0.000	0.000	0.000
66	B	145	GLY	0	-0.034	-0.035	44.627	0.003	0.003	0.000	0.000	0.000	0.000
67	B	146	ALA	0	-0.039	-0.017	40.637	-0.002	-0.002	0.000	0.000	0.000	0.000
68	B	147	ASP	-1	-0.837	-0.938	39.125	-0.028	-0.028	0.000	0.000	0.000	0.000
69	B	148	PRO	0	-0.035	-0.006	38.186	0.001	0.001	0.000	0.000	0.000	0.000
70	B	149	PHE	0	-0.035	-0.022	36.722	-0.005	-0.005	0.000	0.000	0.000	0.000
71	B	150	ALA	0	-0.002	0.007	35.006	-0.008	-0.008	0.000	0.000	0.000	0.000
72	B	151	LEU	0	-0.037	-0.020	28.531	-0.001	-0.001	0.000	0.000	0.000	0.000
73	B	152	MET	0	0.022	0.018	30.520	0.010	0.010	0.000	0.000	0.000	0.000
74	B	153	THR	0	-0.018	-0.023	28.420	0.000	0.000	0.000	0.000	0.000	0.000
75	B	154	PRO	0	-0.024	0.011	26.236	0.003	0.003	0.000	0.000	0.000	0.000
76	B	155	VAL	0	0.087	0.051	28.691	0.016	0.016	0.000	0.000	0.000	0.000
77	B	156	OCS	-1	-0.843	-0.894	27.772	0.124	0.124	0.000	0.000	0.000	0.000
78	B	157	GLY	0	-0.007	-0.013	27.741	0.008	0.008	0.000	0.000	0.000	0.000
79	B	158	LEU	0	0.003	0.015	28.956	0.004	0.004	0.000	0.000	0.000	0.000
80	B	159	SER	0	-0.013	-0.022	24.349	-0.003	-0.003	0.000	0.000	0.000	0.000
81	B	160	ALA	0	0.019	0.013	24.058	0.003	0.003	0.000	0.000	0.000	0.000
82	B	161	ASN	0	0.028	-0.005	24.554	0.016	0.016	0.000	0.000	0.000	0.000
83	B	162	ASN	0	0.018	0.012	25.379	-0.018	-0.018	0.000	0.000	0.000	0.000
84	B	163	ILE	0	0.001	-0.006	19.182	-0.014	-0.014	0.000	0.000	0.000	0.000
85	B	164	PHE	0	0.041	0.014	20.652	0.010	0.010	0.000	0.000	0.000	0.000
86	B	165	LYS	1	0.762	0.882	21.996	0.002	0.002	0.000	0.000	0.000	0.000
87	B	166	LEU	0	-0.018	0.000	19.205	-0.017	-0.017	0.000	0.000	0.000	0.000
88	B	167	MET	0	-0.065	-0.034	15.224	-0.037	-0.037	0.000	0.000	0.000	0.000
89	B	168	THR	0	-0.022	-0.030	18.463	-0.018	-0.018	0.000	0.000	0.000	0.000
90	B	169	GLU	-1	-0.761	-0.837	20.955	-0.039	-0.039	0.000	0.000	0.000	0.000
91	B	170	LYS	1	0.898	0.947	19.242	0.140	0.140	0.000	0.000	0.000	0.000
92	B	171	ASP	-1	-0.929	-0.976	22.452	-0.119	-0.119	0.000	0.000	0.000	0.000
93	B	172	VAL	0	-0.002	0.007	25.808	0.001	0.001	0.000	0.000	0.000	0.000
94	B	173	PRO	0	-0.044	-0.022	27.152	0.007	0.007	0.000	0.000	0.000	0.000
95	B	174	ILE	0	0.009	0.005	24.464	0.010	0.010	0.000	0.000	0.000	0.000
96	B	175	ASP	-1	-0.782	-0.904	28.178	0.045	0.045	0.000	0.000	0.000	0.000
97	B	176	PRO	0	0.012	0.012	27.142	0.010	0.010	0.000	0.000	0.000	0.000
98	B	177	THR	0	-0.142	-0.073	29.187	0.013	0.013	0.000	0.000	0.000	0.000
99	B	178	SER	0	0.008	-0.013	32.074	-0.007	-0.007	0.000	0.000	0.000	0.000
100	B	179	ILE	0	-0.044	0.015	27.507	-0.002	-0.002	0.000	0.000	0.000	0.000
101	B	180	GLU	-1	-0.933	-0.972	31.720	0.102	0.102	0.000	0.000	0.000	0.000
102	B	181	TYR	0	-0.133	-0.067	28.881	0.019	0.019	0.000	0.000	0.000	0.000
103	B	182	LEU	0	-0.004	0.004	28.083	-0.010	-0.010	0.000	0.000	0.000	0.000
104	B	183	GLU	-1	-0.890	-0.972	31.691	0.130	0.130	0.000	0.000	0.000	0.000
105	B	184	ASN	0	-0.023	-0.027	33.768	0.005	0.005	0.000	0.000	0.000	0.000
106	B	185	THR	0	0.021	0.028	29.455	0.000	0.000	0.000	0.000	0.000	0.000
107	B	186	SER	0	-0.005	0.002	29.367	0.009	0.009	0.000	0.000	0.000	0.000
108	B	187	PHE	0	0.049	0.004	20.523	0.008	0.008	0.000	0.000	0.000	0.000
109	B	188	ALA	0	0.013	-0.003	24.281	0.020	0.020	0.000	0.000	0.000	0.000
110	B	189	GLU	-1	-0.881	-0.940	24.838	0.234	0.234	0.000	0.000	0.000	0.000
111	B	190	HIS	0	0.048	0.017	24.060	-0.001	-0.001	0.000	0.000	0.000	0.000
112	B	191	VAL	0	-0.008	0.008	19.484	0.014	0.014	0.000	0.000	0.000	0.000
113	B	192	ASN	0	-0.030	-0.022	21.322	0.056	0.056	0.000	0.000	0.000	0.000
114	B	193	THR	0	-0.085	-0.040	23.559	-0.010	-0.010	0.000	0.000	0.000	0.000
115	B	194	LEU	0	-0.052	-0.012	19.885	-0.008	-0.008	0.000	0.000	0.000	0.000
116	B	195	ASP	-1	-0.833	-0.918	18.166	0.466	0.466	0.000	0.000	0.000	0.000
117	B	196	SER	0	-0.017	-0.036	15.503	0.028	0.028	0.000	0.000	0.000	0.000
118	B	197	HIS	0	-0.062	-0.048	13.700	0.229	0.229	0.000	0.000	0.000	0.000
119	B	198	LYS	1	0.918	0.981	13.649	-0.269	-0.269	0.000	0.000	0.000	0.000
120	B	199	ASN	0	-0.036	-0.002	11.718	0.338	0.338	0.000	0.000	0.000	0.000
121	B	200	TYR	0	0.055	0.020	14.860	-0.111	-0.111	0.000	0.000	0.000	0.000
122	B	201	VAL	0	-0.022	0.003	16.624	0.077	0.077	0.000	0.000	0.000	0.000
123	B	202	VAL	0	-0.002	-0.015	18.910	-0.041	-0.041	0.000	0.000	0.000	0.000
124	B	203	ILE	0	0.002	0.021	21.918	0.014	0.014	0.000	0.000	0.000	0.000
125	B	204	VAL	0	0.026	0.004	23.964	-0.006	-0.006	0.000	0.000	0.000	0.000
126	B	205	ASN	0	-0.053	-0.042	26.649	-0.010	-0.010	0.000	0.000	0.000	0.000
127	B	206	ASP	-1	-0.754	-0.876	29.149	0.191	0.191	0.000	0.000	0.000	0.000
128	B	207	GLY	0	0.022	-0.002	31.072	-0.007	-0.007	0.000	0.000	0.000	0.000
129	B	208	ARG	1	0.754	0.866	30.644	-0.196	-0.196	0.000	0.000	0.000	0.000
130	B	209	LEU	0	-0.048	-0.028	28.883	-0.006	-0.006	0.000	0.000	0.000	0.000
131	B	210	GLY	0	-0.038	0.006	33.200	-0.007	-0.007	0.000	0.000	0.000	0.000
132	B	211	HIS	1	0.840	0.890	26.127	-0.185	-0.185	0.000	0.000	0.000	0.000
133	B	212	LYS	1	0.956	0.972	27.867	-0.105	-0.105	0.000	0.000	0.000	0.000
134	B	213	PHE	0	-0.029	-0.022	22.353	0.002	0.002	0.000	0.000	0.000	0.000
135	B	214	LEU	0	-0.011	-0.003	20.256	-0.004	-0.004	0.000	0.000	0.000	0.000
136	B	215	ILE	0	0.031	0.011	17.916	0.032	0.032	0.000	0.000	0.000	0.000
137	B	216	ASP	-1	-0.779	-0.849	13.383	0.678	0.678	0.000	0.000	0.000	0.000
138	B	217	LEU	0	-0.001	-0.010	14.318	0.082	0.082	0.000	0.000	0.000	0.000
139	B	218	PRO	0	0.001	-0.005	9.601	-0.020	-0.020	0.000	0.000	0.000	0.000
140	B	219	ALA	0	0.047	0.033	11.012	0.027	0.027	0.000	0.000	0.000	0.000
141	B	220	LEU	0	-0.114	-0.092	8.974	0.531	0.531	0.000	0.000	0.000	0.000
142	B	221	THR	0	-0.008	-0.002	7.620	0.808	0.808	0.000	0.000	0.000	0.000
143	B	222	GLN	0	-0.011	0.021	9.426	-0.292	-0.292	0.000	0.000	0.000	0.000
144	B	223	GLY	0	0.065	0.021	12.918	-0.036	-0.036	0.000	0.000	0.000	0.000
145	B	224	PRO	0	-0.037	-0.004	13.145	-0.090	-0.090	0.000	0.000	0.000	0.000
146	B	225	ARG	1	0.935	0.976	12.965	-0.595	-0.595	0.000	0.000	0.000	0.000
147	B	226	THR	0	-0.008	0.010	10.323	0.060	0.060	0.000	0.000	0.000	0.000
148	B	227	ALA	0	0.027	0.017	12.930	0.016	0.016	0.000	0.000	0.000	0.000
149	B	228	TYR	0	-0.030	0.003	8.672	0.140	0.140	0.000	0.000	0.000	0.000
150	B	229	ILE	0	0.049	0.039	14.856	-0.046	-0.046	0.000	0.000	0.000	0.000
151	B	230	ILE	0	-0.032	0.003	15.795	0.015	0.015	0.000	0.000	0.000	0.000
152	B	231	GLN	0	0.026	0.016	19.225	-0.034	-0.034	0.000	0.000	0.000	0.000
153	B	232	SER	0	-0.019	-0.023	22.853	0.003	0.003	0.000	0.000	0.000	0.000
154	B	233	ASP	-1	-0.766	-0.910	25.659	0.151	0.151	0.000	0.000	0.000	0.000
155	B	234	LEU	0	0.003	0.013	29.006	-0.002	-0.002	0.000	0.000	0.000	0.000
156	B	235	GLY	0	-0.021	0.004	31.875	-0.006	-0.006	0.000	0.000	0.000	0.000
157	B	236	GLY	0	0.007	0.006	33.279	-0.008	-0.008	0.000	0.000	0.000	0.000
158	B	237	GLY	0	-0.005	-0.008	34.795	-0.005	-0.005	0.000	0.000	0.000	0.000
159	B	238	ALA	0	0.007	0.000	32.836	0.001	0.001	0.000	0.000	0.000	0.000
160	B	239	LEU	0	-0.002	0.001	27.550	0.008	0.008	0.000	0.000	0.000	0.000
161	B	240	PRO	0	-0.005	-0.007	29.046	-0.011	-0.011	0.000	0.000	0.000	0.000
162	B	241	ALA	0	0.016	0.012	29.318	0.009	0.009	0.000	0.000	0.000	0.000
163	B	242	VAL	0	-0.072	-0.037	24.073	0.008	0.008	0.000	0.000	0.000	0.000
164	B	243	ARG	1	0.935	0.971	24.883	-0.078	-0.078	0.000	0.000	0.000	0.000
165	B	244	VAL	0	0.065	0.021	21.168	0.020	0.020	0.000	0.000	0.000	0.000
166	B	245	GLU	-1	-0.898	-0.964	20.607	0.089	0.089	0.000	0.000	0.000	0.000
167	B	246	ASP	-1	-0.856	-0.924	19.962	0.147	0.147	0.000	0.000	0.000	0.000
168	B	247	TRP	0	-0.014	-0.029	18.398	0.017	0.017	0.000	0.000	0.000	0.000
169	B	248	ILE	0	0.014	-0.013	15.257	0.060	0.060	0.000	0.000	0.000	0.000
170	B	249	SER	0	-0.072	-0.022	15.732	0.079	0.079	0.000	0.000	0.000	0.000
171	B	250	ARG	1	0.844	0.902	16.075	-0.212	-0.212	0.000	0.000	0.000	0.000
172	B	251	ARG	1	0.820	0.909	16.262	-0.384	-0.384	0.000	0.000	0.000	0.000
173	B	252	GLY	0	0.037	0.047	14.797	0.042	0.042	0.000	0.000	0.000	0.000
174	B	253	SER	0	-0.088	-0.056	9.560	0.040	0.040	0.000	0.000	0.000	0.000
175	B	254	ASP	-1	-0.893	-0.954	10.759	0.775	0.775	0.000	0.000	0.000	0.000
176	B	255	PRO	0	-0.049	-0.017	10.576	-0.032	-0.032	0.000	0.000	0.000	0.000
177	B	256	VAL	0	-0.014	-0.006	13.377	-0.072	-0.072	0.000	0.000	0.000	0.000
178	B	257	SER	0	0.032	0.010	16.727	0.046	0.046	0.000	0.000	0.000	0.000
179	B	258	LEU	0	0.061	0.002	17.266	-0.035	-0.035	0.000	0.000	0.000	0.000
180	B	259	ASP	-1	-0.906	-0.945	19.828	0.316	0.316	0.000	0.000	0.000	0.000
181	B	260	GLU	-1	-0.875	-0.938	22.158	0.365	0.365	0.000	0.000	0.000	0.000
182	B	261	LEU	0	0.007	0.004	19.310	-0.029	-0.029	0.000	0.000	0.000	0.000
183	B	262	ASN	0	-0.002	-0.014	23.117	-0.039	-0.039	0.000	0.000	0.000	0.000
184	B	263	GLN	0	-0.014	-0.001	25.384	-0.039	-0.039	0.000	0.000	0.000	0.000
185	B	264	LEU	0	0.006	0.013	25.062	-0.021	-0.021	0.000	0.000	0.000	0.000
186	B	265	LEU	0	-0.051	-0.027	24.228	-0.023	-0.023	0.000	0.000	0.000	0.000
187	B	266	SER	0	0.040	0.038	28.167	-0.015	-0.015	0.000	0.000	0.000	0.000
188	B	267	LYS	1	0.861	0.915	30.992	-0.175	-0.175	0.000	0.000	0.000	0.000
189	B	268	ASP	-1	-0.857	-0.940	34.132	0.161	0.161	0.000	0.000	0.000	0.000
190	B	269	PHE	0	0.002	0.013	30.408	-0.003	-0.003	0.000	0.000	0.000	0.000
191	B	270	SER	0	0.025	0.019	33.566	0.000	0.000	0.000	0.000	0.000	0.000
192	B	271	LYS	1	0.897	0.957	36.712	-0.160	-0.160	0.000	0.000	0.000	0.000
193	B	272	MET	0	-0.069	-0.019	32.923	0.002	0.002	0.000	0.000	0.000	0.000
194	B	273	PRO	0	0.027	0.007	35.610	-0.006	-0.006	0.000	0.000	0.000	0.000
195	B	274	ASP	-1	-0.806	-0.911	35.745	0.145	0.145	0.000	0.000	0.000	0.000
196	B	275	ASP	-1	-0.925	-0.966	34.818	0.189	0.189	0.000	0.000	0.000	0.000
197	B	276	VAL	0	0.019	0.011	31.280	0.014	0.014	0.000	0.000	0.000	0.000
198	B	277	GLN	0	-0.022	-0.020	30.781	0.013	0.013	0.000	0.000	0.000	0.000
199	B	278	THR	0	-0.006	-0.018	30.722	0.008	0.008	0.000	0.000	0.000	0.000
200	B	279	ARG	1	0.918	0.958	27.872	-0.241	-0.241	0.000	0.000	0.000	0.000
201	B	280	LEU	0	-0.013	0.002	26.201	0.020	0.020	0.000	0.000	0.000	0.000
202	B	281	LEU	0	0.024	0.010	25.703	0.021	0.021	0.000	0.000	0.000	0.000
203	B	282	ALA	0	0.005	0.010	26.006	0.012	0.012	0.000	0.000	0.000	0.000
204	B	283	SER	0	-0.050	-0.036	22.663	0.022	0.022	0.000	0.000	0.000	0.000
205	B	284	ILE	0	0.003	-0.002	21.176	0.040	0.040	0.000	0.000	0.000	0.000
206	B	285	LEU	0	-0.028	-0.016	21.461	0.019	0.019	0.000	0.000	0.000	0.000
207	B	286	GLN	0	0.084	0.067	23.977	-0.008	-0.008	0.000	0.000	0.000	0.000
208	B	287	ILE	0	-0.044	-0.019	21.514	0.028	0.028	0.000	0.000	0.000	0.000
209	B	288	ASP	-1	-0.874	-0.943	21.941	0.243	0.243	0.000	0.000	0.000	0.000
210	B	289	LYS	1	0.874	0.952	18.174	-0.460	-0.460	0.000	0.000	0.000	0.000
211	B	290	ASP	-1	-0.843	-0.939	24.525	0.185	0.185	0.000	0.000	0.000	0.000
212	B	291	PRO	0	-0.008	-0.031	28.185	-0.008	-0.008	0.000	0.000	0.000	0.000
213	B	292	HIS	0	-0.032	-0.004	30.701	-0.016	-0.016	0.000	0.000	0.000	0.000
214	B	293	LYS	1	0.852	0.941	28.740	-0.183	-0.183	0.000	0.000	0.000	0.000
215	B	294	VAL	0	-0.025	-0.004	29.471	0.000	0.000	0.000	0.000	0.000	0.000
216	B	295	ASP	-1	-0.872	-0.931	32.532	0.117	0.117	0.000	0.000	0.000	0.000
217	B	296	ILE	0	0.019	-0.010	33.832	-0.003	-0.003	0.000	0.000	0.000	0.000
218	B	297	LYS	1	0.906	0.962	36.255	-0.121	-0.121	0.000	0.000	0.000	0.000
219	B	298	LYS	1	0.880	0.954	37.009	-0.111	-0.111	0.000	0.000	0.000	0.000
220	B	299	LEU	0	-0.045	-0.008	33.332	0.001	0.001	0.000	0.000	0.000	0.000
221	B	300	HIS	0	0.012	0.004	37.354	-0.006	-0.006	0.000	0.000	0.000	0.000
222	B	301	LEU	0	0.006	-0.015	38.206	0.006	0.006	0.000	0.000	0.000	0.000
223	B	302	ASP	-1	-0.914	-0.941	39.532	0.111	0.111	0.000	0.000	0.000	0.000
224	B	303	GLY	0	-0.053	-0.018	37.295	-0.003	-0.003	0.000	0.000	0.000	0.000
225	B	304	LYS	1	0.936	0.957	36.554	-0.099	-0.099	0.000	0.000	0.000	0.000
226	B	305	LEU	0	-0.007	0.020	28.986	0.001	0.001	0.000	0.000	0.000	0.000
227	B	306	ARG	1	0.941	0.967	31.509	-0.127	-0.127	0.000	0.000	0.000	0.000
228	B	307	PHE	0	-0.008	0.000	26.103	0.009	0.009	0.000	0.000	0.000	0.000
229	B	308	ALA	0	0.063	0.038	26.550	-0.010	-0.010	0.000	0.000	0.000	0.000
230	B	309	SER	0	-0.001	0.019	22.405	0.019	0.019	0.000	0.000	0.000	0.000
231	B	310	HIS	0	-0.009	-0.016	21.809	-0.041	-0.041	0.000	0.000	0.000	0.000
232	B	311	GLU	-1	-0.911	-0.951	18.962	0.234	0.234	0.000	0.000	0.000	0.000
233	B	312	TYR	0	-0.061	-0.060	13.080	-0.026	-0.026	0.000	0.000	0.000	0.000
234	B	313	ASP	-1	-0.832	-0.928	13.988	-0.089	-0.089	0.000	0.000	0.000	0.000
235	B	314	PHE	0	0.000	-0.014	7.266	-0.003	-0.003	0.000	0.000	0.000	0.000
236	B	315	ARG	1	0.967	0.982	8.632	1.352	1.352	0.000	0.000	0.000	0.000
237	B	316	GLN	0	0.015	0.004	12.313	-0.097	-0.097	0.000	0.000	0.000	0.000
238	B	317	PHE	0	0.078	0.049	12.474	-0.028	-0.028	0.000	0.000	0.000	0.000
239	B	318	GLN	0	-0.007	-0.016	7.798	0.033	0.033	0.000	0.000	0.000	0.000
240	B	319	ARG	1	0.835	0.930	13.275	0.415	0.415	0.000	0.000	0.000	0.000
241	B	320	ASN	0	0.003	-0.007	15.883	-0.050	-0.050	0.000	0.000	0.000	0.000
242	B	321	ALA	0	0.004	-0.004	15.230	0.011	0.011	0.000	0.000	0.000	0.000
243	B	322	GLN	0	-0.013	-0.006	13.328	0.064	0.064	0.000	0.000	0.000	0.000
244	B	323	TYR	0	-0.015	-0.009	16.588	-0.004	-0.004	0.000	0.000	0.000	0.000
245	B	324	VAL	0	0.016	0.005	20.131	0.011	0.011	0.000	0.000	0.000	0.000
246	B	325	ALA	0	0.021	-0.013	17.478	0.018	0.018	0.000	0.000	0.000	0.000
247	B	326	GLY	0	-0.057	-0.007	19.562	-0.015	-0.015	0.000	0.000	0.000	0.000
248	B	327	LEU	0	-0.082	-0.024	20.759	0.013	0.013	0.000	0.000	0.000	0.000

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