FMO DATABASE

FMODB ID: PLLM9

Calculation Name: 1BS9-A-Xray13

Preferred Name:

Target Type:

Ligand Name: sulfate ion

ligand 3-letter code: SO4

PDB ID: 1BS9

Chain ID: A

ChEMBL ID:

UniProt ID: O59893

Base Structure: X-ray

Registration Date: 2017-12-04

Reference:

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	No
Procedure	Auto-FMO protocol ver. 1.20171117

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	203
LigandResidueName
LigandFragmentNumber	0
LigandCharge	SO4=-2
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-2085137.100132
FMO2-HF: Nuclear repulsion	2008935.709476
FMO2-HF: Total energy	-76201.390657
FMO2-MP2: Total energy	-76412.702112

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:1:SER)

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

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.
-3.46	-0.68000000000001	0.65	-1.583	-1.847	-0.011

Interaction energy analysis for fragmet #1(A:1:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.859 / q_NPA : 0.918

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	3	PRO	0	0.035	0.033	2.606	-5.075	-2.374	0.651	-1.578	-1.775	-0.011
4	A	4	ALA	0	0.071	0.034	4.575	3.194	3.273	-0.001	-0.005	-0.072	0.000
5	A	5	ILE	0	-0.017	-0.011	7.256	2.406	2.406	0.000	0.000	0.000	0.000
6	A	6	HIS	1	0.758	0.847	9.174	26.991	26.991	0.000	0.000	0.000	0.000
7	A	7	VAL	0	0.015	0.002	10.982	1.697	1.697	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.032	0.016	13.746	-0.902	-0.902	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.028	0.016	17.158	0.831	0.831	0.000	0.000	0.000	0.000
10	A	10	ALA	0	-0.019	-0.009	20.315	-0.249	-0.249	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.854	0.947	23.418	12.782	12.782	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.716	-0.833	26.101	-11.122	-11.122	0.000	0.000	0.000	0.000
13	A	13	THR	0	0.037	0.007	29.883	-0.215	-0.215	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.082	-0.046	32.036	0.297	0.297	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.015	0.035	28.414	0.011	0.011	0.000	0.000	0.000	0.000
16	A	16	SER	0	0.012	-0.006	27.605	-0.028	-0.028	0.000	0.000	0.000	0.000
17	A	17	PRO	0	-0.022	-0.014	23.849	-0.299	-0.299	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.057	0.032	21.064	-0.167	-0.167	0.000	0.000	0.000	0.000
19	A	19	TYR	0	0.016	0.007	15.931	0.128	0.128	0.000	0.000	0.000	0.000
20	A	20	GLY	0	0.036	0.031	22.583	0.328	0.328	0.000	0.000	0.000	0.000
21	A	21	SER	0	0.018	-0.026	25.673	-0.338	-0.338	0.000	0.000	0.000	0.000
22	A	22	SER	0	-0.081	-0.055	22.921	-0.212	-0.212	0.000	0.000	0.000	0.000
23	A	23	SER	0	-0.013	-0.010	22.035	-0.442	-0.442	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.032	0.023	22.196	-0.379	-0.379	0.000	0.000	0.000	0.000
25	A	25	VAL	0	0.040	0.019	21.096	-0.222	-0.222	0.000	0.000	0.000	0.000
26	A	26	VAL	0	-0.030	-0.023	17.086	-0.592	-0.592	0.000	0.000	0.000	0.000
27	A	27	ASN	0	0.033	0.007	17.689	-1.597	-1.597	0.000	0.000	0.000	0.000
28	A	28	GLY	0	-0.002	0.013	18.867	-0.203	-0.203	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.015	-0.021	14.788	-0.127	-0.127	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.024	-0.017	12.786	-0.659	-0.659	0.000	0.000	0.000	0.000
31	A	31	SER	0	-0.025	-0.008	14.559	-0.549	-0.549	0.000	0.000	0.000	0.000
32	A	32	ALA	0	-0.084	-0.032	17.170	0.374	0.374	0.000	0.000	0.000	0.000
33	A	33	TYR	0	-0.051	-0.018	12.196	0.272	0.272	0.000	0.000	0.000	0.000
34	A	34	PRO	0	0.071	0.037	11.886	-1.866	-1.866	0.000	0.000	0.000	0.000
35	A	35	GLY	0	-0.007	0.001	8.125	-0.661	-0.661	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.086	-0.040	7.238	-4.253	-4.253	0.000	0.000	0.000	0.000
37	A	37	THR	0	0.027	0.015	7.425	1.034	1.034	0.000	0.000	0.000	0.000
38	A	38	ALA	0	0.012	-0.002	10.177	1.048	1.048	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.848	-0.890	12.461	-25.927	-25.927	0.000	0.000	0.000	0.000
40	A	40	ALA	0	-0.003	0.006	14.755	0.920	0.920	0.000	0.000	0.000	0.000
41	A	41	ILE	0	-0.012	-0.012	18.130	-0.410	-0.410	0.000	0.000	0.000	0.000
42	A	42	ASN	0	-0.026	-0.010	18.109	1.163	1.163	0.000	0.000	0.000	0.000
43	A	43	TYR	0	-0.028	-0.030	21.636	0.182	0.182	0.000	0.000	0.000	0.000
44	A	44	PRO	0	0.047	0.011	25.176	-0.071	-0.071	0.000	0.000	0.000	0.000
45	A	45	ALA	0	-0.015	0.020	27.707	0.138	0.138	0.000	0.000	0.000	0.000
46	A	52	CYS	0	-0.075	-0.014	29.574	0.134	0.134	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.060	-0.005	33.099	-0.027	-0.027	0.000	0.000	0.000	0.000
48	A	48	GLY	0	-0.010	0.004	36.541	0.278	0.278	0.000	0.000	0.000	0.000
49	A	49	GLN	0	0.041	0.015	36.621	0.003	0.003	0.000	0.000	0.000	0.000
50	A	50	SER	0	0.030	-0.002	36.532	-0.252	-0.252	0.000	0.000	0.000	0.000
51	A	51	SER	0	-0.011	-0.002	34.876	-0.170	-0.170	0.000	0.000	0.000	0.000
52	A	53	GLY	0	0.019	0.004	31.929	-0.250	-0.250	0.000	0.000	0.000	0.000
53	A	54	GLY	0	-0.002	0.007	33.636	0.101	0.101	0.000	0.000	0.000	0.000
54	A	55	ALA	0	-0.017	0.002	33.193	0.201	0.201	0.000	0.000	0.000	0.000
55	A	56	SER	0	0.031	0.003	35.162	-0.083	-0.083	0.000	0.000	0.000	0.000
56	A	57	TYR	0	0.046	0.008	34.539	-0.291	-0.291	0.000	0.000	0.000	0.000
57	A	58	SER	0	0.056	0.042	34.510	-0.278	-0.278	0.000	0.000	0.000	0.000
58	A	59	SER	0	-0.030	-0.012	33.811	-0.375	-0.375	0.000	0.000	0.000	0.000
59	A	60	SER	0	-0.026	-0.032	30.952	-0.460	-0.460	0.000	0.000	0.000	0.000
60	A	61	VAL	0	0.070	0.034	29.714	-0.512	-0.512	0.000	0.000	0.000	0.000
61	A	62	ALA	0	-0.013	0.000	29.703	-0.371	-0.371	0.000	0.000	0.000	0.000
62	A	63	GLN	0	-0.041	-0.038	27.642	-0.650	-0.650	0.000	0.000	0.000	0.000
63	A	64	GLY	0	0.033	-0.002	25.663	-0.595	-0.595	0.000	0.000	0.000	0.000
64	A	65	ILE	0	0.001	0.009	24.837	-0.648	-0.648	0.000	0.000	0.000	0.000
65	A	66	ALA	0	0.002	0.011	24.687	-0.497	-0.497	0.000	0.000	0.000	0.000
66	A	67	ALA	0	0.005	0.009	21.921	-0.694	-0.694	0.000	0.000	0.000	0.000
67	A	68	VAL	0	0.006	-0.001	20.276	-1.052	-1.052	0.000	0.000	0.000	0.000
68	A	69	ALA	0	0.004	0.006	19.811	-0.902	-0.902	0.000	0.000	0.000	0.000
69	A	70	SER	0	-0.047	-0.024	19.450	-0.704	-0.704	0.000	0.000	0.000	0.000
70	A	71	ALA	0	0.013	0.012	16.077	-1.061	-1.061	0.000	0.000	0.000	0.000
71	A	72	VAL	0	0.003	0.000	14.881	-1.625	-1.625	0.000	0.000	0.000	0.000
72	A	73	ASN	0	0.020	0.010	15.449	-1.248	-1.248	0.000	0.000	0.000	0.000
73	A	74	SER	0	-0.024	-0.014	14.000	-1.131	-1.131	0.000	0.000	0.000	0.000
74	A	75	PHE	0	0.056	0.023	8.144	-2.261	-2.261	0.000	0.000	0.000	0.000
75	A	76	ASN	0	-0.030	-0.035	10.717	-1.338	-1.338	0.000	0.000	0.000	0.000
76	A	77	SER	0	-0.005	-0.006	12.100	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	78	GLN	0	-0.052	-0.017	7.384	2.381	2.381	0.000	0.000	0.000	0.000
78	A	80	PRO	0	0.065	0.037	8.250	1.655	1.655	0.000	0.000	0.000	0.000
79	A	81	SER	0	-0.053	-0.032	8.826	1.292	1.292	0.000	0.000	0.000	0.000
80	A	82	THR	0	-0.048	-0.018	6.970	-0.428	-0.428	0.000	0.000	0.000	0.000
81	A	83	LYS	1	0.904	0.956	9.573	20.622	20.622	0.000	0.000	0.000	0.000
82	A	84	ILE	0	0.019	0.004	11.976	-1.308	-1.308	0.000	0.000	0.000	0.000
83	A	85	VAL	0	-0.009	0.002	14.375	1.332	1.332	0.000	0.000	0.000	0.000
84	A	86	LEU	0	0.000	-0.003	16.888	-0.754	-0.754	0.000	0.000	0.000	0.000
85	A	87	VAL	0	0.011	-0.003	19.672	0.634	0.634	0.000	0.000	0.000	0.000
86	A	88	GLY	0	0.031	0.012	22.014	-0.391	-0.391	0.000	0.000	0.000	0.000
87	A	89	TYR	0	-0.052	-0.053	25.099	0.201	0.201	0.000	0.000	0.000	0.000
88	A	90	SER	0	-0.005	-0.025	28.223	-0.032	-0.032	0.000	0.000	0.000	0.000
89	A	91	GLN	0	0.051	0.036	30.309	-0.287	-0.287	0.000	0.000	0.000	0.000
90	A	92	GLY	0	0.016	-0.005	26.938	-0.176	-0.176	0.000	0.000	0.000	0.000
91	A	93	GLY	0	-0.016	-0.011	26.492	-0.457	-0.457	0.000	0.000	0.000	0.000
92	A	94	GLH	0	0.018	-0.022	28.137	-0.164	-0.164	0.000	0.000	0.000	0.000
93	A	95	ILE	0	-0.045	-0.015	25.044	-0.048	-0.048	0.000	0.000	0.000	0.000
94	A	96	MET	0	-0.042	-0.015	21.035	-0.260	-0.260	0.000	0.000	0.000	0.000
95	A	97	ASP	-1	-0.781	-0.838	25.697	-10.520	-10.520	0.000	0.000	0.000	0.000
96	A	98	VAL	0	0.008	0.007	28.565	0.023	0.023	0.000	0.000	0.000	0.000
97	A	99	ALA	0	-0.004	0.005	24.290	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	100	LEU	0	-0.033	-0.031	22.697	-0.246	-0.246	0.000	0.000	0.000	0.000
99	A	161	CYS	0	-0.045	-0.005	25.644	-0.209	-0.209	0.000	0.000	0.000	0.000
100	A	102	GLY	0	0.021	0.030	29.188	0.310	0.310	0.000	0.000	0.000	0.000
101	A	103	GLY	0	-0.015	-0.031	31.067	0.129	0.129	0.000	0.000	0.000	0.000
102	A	104	GLY	0	-0.058	-0.022	33.313	0.288	0.288	0.000	0.000	0.000	0.000
103	A	105	ASP	-1	-0.833	-0.940	33.876	-9.418	-9.418	0.000	0.000	0.000	0.000
104	A	106	PRO	0	0.008	-0.002	35.900	0.071	0.071	0.000	0.000	0.000	0.000
105	A	107	ASN	0	-0.018	-0.013	39.403	0.262	0.262	0.000	0.000	0.000	0.000
106	A	108	GLN	0	-0.015	-0.001	35.880	0.091	0.091	0.000	0.000	0.000	0.000
107	A	109	GLY	0	-0.027	-0.007	37.230	-0.107	-0.107	0.000	0.000	0.000	0.000
108	A	110	TYR	0	-0.024	-0.013	29.198	-0.092	-0.092	0.000	0.000	0.000	0.000
109	A	111	THR	0	0.018	-0.007	35.363	-0.078	-0.078	0.000	0.000	0.000	0.000
110	A	112	ASN	0	-0.007	0.003	31.086	0.198	0.198	0.000	0.000	0.000	0.000
111	A	113	THR	0	0.043	0.015	33.461	-0.228	-0.228	0.000	0.000	0.000	0.000
112	A	114	ALA	0	-0.007	0.014	30.239	-0.047	-0.047	0.000	0.000	0.000	0.000
113	A	115	VAL	0	0.009	-0.005	25.714	-0.086	-0.086	0.000	0.000	0.000	0.000
114	A	116	GLN	0	-0.056	-0.023	25.411	-0.320	-0.320	0.000	0.000	0.000	0.000
115	A	117	LEU	0	-0.028	-0.003	20.489	-0.541	-0.541	0.000	0.000	0.000	0.000
116	A	118	SER	0	0.022	0.005	19.128	0.376	0.376	0.000	0.000	0.000	0.000
117	A	119	SER	0	0.084	0.022	21.383	-0.142	-0.142	0.000	0.000	0.000	0.000
118	A	120	SER	0	-0.027	-0.019	17.003	0.347	0.347	0.000	0.000	0.000	0.000
119	A	121	ALA	0	0.032	0.024	17.060	-0.626	-0.626	0.000	0.000	0.000	0.000
120	A	122	VAL	0	0.015	0.009	18.098	-0.228	-0.228	0.000	0.000	0.000	0.000
121	A	123	ASN	0	-0.026	-0.013	18.437	0.693	0.693	0.000	0.000	0.000	0.000
122	A	124	MET	0	-0.025	-0.009	12.891	0.782	0.782	0.000	0.000	0.000	0.000
123	A	125	VAL	0	0.025	0.037	15.782	-0.802	-0.802	0.000	0.000	0.000	0.000
124	A	126	LYS	1	0.828	0.903	16.196	17.391	17.391	0.000	0.000	0.000	0.000
125	A	127	ALA	0	-0.006	-0.006	18.782	0.754	0.754	0.000	0.000	0.000	0.000
126	A	128	ALA	0	-0.004	0.010	19.893	-0.797	-0.797	0.000	0.000	0.000	0.000
127	A	129	ILE	0	-0.020	0.002	22.571	0.552	0.552	0.000	0.000	0.000	0.000
128	A	130	PHE	0	0.022	0.010	24.682	-0.370	-0.370	0.000	0.000	0.000	0.000
129	A	131	MET	0	-0.014	-0.005	27.111	0.215	0.215	0.000	0.000	0.000	0.000
130	A	132	GLY	0	0.097	0.043	30.039	-0.122	-0.122	0.000	0.000	0.000	0.000
131	A	133	ASH	0	-0.072	-0.086	31.025	0.103	0.103	0.000	0.000	0.000	0.000
132	A	134	PRO	0	0.064	0.022	32.833	0.177	0.177	0.000	0.000	0.000	0.000
133	A	135	MET	0	-0.055	-0.014	33.622	0.119	0.119	0.000	0.000	0.000	0.000
134	A	136	PHE	0	-0.032	-0.010	34.389	0.036	0.036	0.000	0.000	0.000	0.000
135	A	137	ARG	1	0.871	0.914	36.290	7.826	7.826	0.000	0.000	0.000	0.000
136	A	138	ALA	0	0.021	0.030	38.461	-0.097	-0.097	0.000	0.000	0.000	0.000
137	A	139	GLY	0	-0.014	-0.011	39.196	0.160	0.160	0.000	0.000	0.000	0.000
138	A	140	LEU	0	-0.049	-0.002	35.035	0.015	0.015	0.000	0.000	0.000	0.000
139	A	141	SER	0	-0.029	-0.025	33.432	-0.123	-0.123	0.000	0.000	0.000	0.000
140	A	142	TYR	0	-0.008	-0.015	29.982	-0.038	-0.038	0.000	0.000	0.000	0.000
141	A	143	GLU	-1	-0.827	-0.922	31.225	-9.216	-9.216	0.000	0.000	0.000	0.000
142	A	144	VAL	0	-0.053	-0.035	31.867	0.129	0.129	0.000	0.000	0.000	0.000
143	A	145	GLY	0	0.032	0.008	34.579	-0.168	-0.168	0.000	0.000	0.000	0.000
144	A	146	THR	0	-0.027	-0.034	37.153	0.070	0.070	0.000	0.000	0.000	0.000
145	A	179	CYS	0	-0.095	-0.003	37.996	0.324	0.324	0.000	0.000	0.000	0.000
146	A	148	ALA	0	0.044	0.013	40.875	-0.081	-0.081	0.000	0.000	0.000	0.000
147	A	149	ALA	0	-0.060	-0.038	42.963	0.144	0.144	0.000	0.000	0.000	0.000
148	A	150	GLY	0	0.042	0.006	40.454	-0.138	-0.138	0.000	0.000	0.000	0.000
149	A	151	GLY	0	0.023	0.045	39.367	0.153	0.153	0.000	0.000	0.000	0.000
150	A	152	PHE	0	-0.082	-0.039	37.254	0.106	0.106	0.000	0.000	0.000	0.000
151	A	153	ASP	-1	-0.784	-0.853	37.106	-8.557	-8.557	0.000	0.000	0.000	0.000
152	A	154	GLN	0	-0.064	-0.009	38.006	-0.194	-0.194	0.000	0.000	0.000	0.000
153	A	155	ARG	1	0.873	0.938	31.675	9.837	9.837	0.000	0.000	0.000	0.000
154	A	156	PRO	0	0.023	0.018	38.473	0.223	0.223	0.000	0.000	0.000	0.000
155	A	157	ALA	0	0.016	-0.009	40.558	-0.131	-0.131	0.000	0.000	0.000	0.000
156	A	158	GLY	0	0.005	0.001	41.855	0.060	0.060	0.000	0.000	0.000	0.000
157	A	159	PHE	0	-0.060	-0.019	33.147	-0.058	-0.058	0.000	0.000	0.000	0.000
158	A	160	SER	0	0.022	0.008	35.328	-0.059	-0.059	0.000	0.000	0.000	0.000
159	A	162	PRO	0	0.046	0.010	28.725	-0.020	-0.020	0.000	0.000	0.000	0.000
160	A	163	SER	0	0.011	-0.008	25.116	-0.197	-0.197	0.000	0.000	0.000	0.000
161	A	164	ALA	0	0.042	0.025	26.694	-0.298	-0.298	0.000	0.000	0.000	0.000
162	A	165	ALA	0	-0.003	0.001	27.083	-0.062	-0.062	0.000	0.000	0.000	0.000
163	A	166	LYS	1	0.802	0.890	20.730	14.066	14.066	0.000	0.000	0.000	0.000
164	A	167	ILE	0	0.018	0.015	23.836	-0.540	-0.540	0.000	0.000	0.000	0.000
165	A	168	LYS	1	0.921	0.977	26.323	10.555	10.555	0.000	0.000	0.000	0.000
166	A	169	SER	0	-0.002	0.001	27.704	-0.394	-0.394	0.000	0.000	0.000	0.000
167	A	170	TYR	0	0.014	-0.003	27.715	0.065	0.065	0.000	0.000	0.000	0.000
168	A	178	CYS	0	-0.088	-0.037	32.565	-0.126	-0.126	0.000	0.000	0.000	0.000
169	A	172	ASP	-1	-0.647	-0.749	35.945	-8.368	-8.368	0.000	0.000	0.000	0.000
170	A	173	ALA	0	-0.014	-0.027	39.111	0.002	0.002	0.000	0.000	0.000	0.000
171	A	174	SER	0	-0.010	-0.026	42.611	0.061	0.061	0.000	0.000	0.000	0.000
172	A	175	ASP	-1	-0.710	-0.833	37.423	-8.600	-8.600	0.000	0.000	0.000	0.000
173	A	176	PRO	0	-0.035	-0.013	40.777	0.061	0.061	0.000	0.000	0.000	0.000
174	A	177	TYR	0	-0.047	-0.023	37.966	0.053	0.053	0.000	0.000	0.000	0.000
175	A	180	ASN	0	0.010	0.001	41.290	-0.060	-0.060	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.036	0.031	43.915	0.208	0.208	0.000	0.000	0.000	0.000
177	A	182	SER	0	-0.012	-0.012	45.545	-0.033	-0.033	0.000	0.000	0.000	0.000
178	A	183	ASN	0	0.036	0.012	42.673	-0.093	-0.093	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.035	0.006	41.344	-0.163	-0.163	0.000	0.000	0.000	0.000
180	A	185	ALA	0	-0.024	-0.018	39.795	-0.235	-0.235	0.000	0.000	0.000	0.000
181	A	186	THR	0	0.006	-0.018	38.579	-0.229	-0.229	0.000	0.000	0.000	0.000
182	A	187	HIS	0	-0.061	-0.002	35.218	-0.443	-0.443	0.000	0.000	0.000	0.000
183	A	188	GLN	0	0.014	0.009	34.335	-0.582	-0.582	0.000	0.000	0.000	0.000
184	A	189	GLY	0	-0.003	0.015	33.919	-0.207	-0.207	0.000	0.000	0.000	0.000
185	A	190	TYR	0	0.008	-0.019	31.452	-0.114	-0.114	0.000	0.000	0.000	0.000
186	A	191	GLY	0	-0.007	-0.012	28.645	-0.215	-0.215	0.000	0.000	0.000	0.000
187	A	192	SER	0	-0.061	-0.035	29.311	-0.138	-0.138	0.000	0.000	0.000	0.000
188	A	193	GLH	0	-0.037	-0.044	31.599	-0.056	-0.056	0.000	0.000	0.000	0.000
189	A	194	TYR	0	-0.049	-0.061	30.371	-0.007	-0.007	0.000	0.000	0.000	0.000
190	A	195	GLY	0	0.013	0.013	26.979	-0.328	-0.328	0.000	0.000	0.000	0.000
191	A	196	SER	0	-0.024	-0.014	25.992	-0.525	-0.525	0.000	0.000	0.000	0.000
192	A	197	GLN	0	0.062	0.016	26.796	-0.306	-0.306	0.000	0.000	0.000	0.000
193	A	198	ALA	0	0.031	0.023	25.052	-0.195	-0.195	0.000	0.000	0.000	0.000
194	A	199	LEU	0	-0.003	0.002	19.951	-0.454	-0.454	0.000	0.000	0.000	0.000
195	A	200	ALA	0	-0.017	-0.013	22.380	-0.432	-0.432	0.000	0.000	0.000	0.000
196	A	201	PHE	0	-0.001	0.015	23.915	-0.106	-0.106	0.000	0.000	0.000	0.000
197	A	202	VAL	0	0.019	0.001	18.421	-0.302	-0.302	0.000	0.000	0.000	0.000
198	A	203	LYS	1	0.964	0.973	19.345	12.735	12.735	0.000	0.000	0.000	0.000
199	A	204	SER	0	-0.092	-0.036	20.258	-0.073	-0.073	0.000	0.000	0.000	0.000
200	A	205	LYS	1	0.859	0.939	20.401	12.345	12.345	0.000	0.000	0.000	0.000
201	A	206	LEU	0	-0.094	-0.043	14.441	-0.569	-0.569	0.000	0.000	0.000	0.000
202	A	207	GLY	-1	-0.897	-0.941	16.433	-16.652	-16.652	0.000	0.000	0.000	0.000
203	A	208	SO4	-2	-1.736	-1.821	42.327	-14.891	-14.891	0.000	0.000	0.000	0.000

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