FMO DATABASE

FMODB ID: XR1G8

Calculation Name: 4QAS-B-Xray13

Preferred Name:

Target Type:

Ligand Name: sulfate ion

Ligand 3-letter code: SO4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4QAS

Chain ID: B

ChEMBL ID:

UniProt ID: A0A0H3

Base Structure: X-ray

Registration Date: 2018-03-01

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. 1.20181228
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	196
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-2226090.892383
FMO2-HF: Nuclear repulsion	2150219.005265
FMO2-HF: Total energy	-75871.887118
FMO2-MP2: Total energy	-76094.701422

3D Structure Molmil

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:0:ACE)

Summations of interaction energy for fragment #1(B:0:ACE)

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.
-0.249	0.502	-0.012	-0.325	-0.414	-0.001

Interaction energy analysis for fragmet #1(B:0:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.016 / 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	2	PHE	0	0.026	0.031	3.839	1.018	1.769	-0.012	-0.325	-0.414	-0.001
4	B	3	LYS	1	0.922	0.972	5.825	0.204	0.204	0.000	0.000	0.000	0.000
5	B	4	LEU	0	0.007	0.006	9.300	0.130	0.130	0.000	0.000	0.000	0.000
6	B	5	LEU	0	0.003	0.009	12.985	0.005	0.005	0.000	0.000	0.000	0.000
7	B	6	LEU	0	-0.030	-0.017	15.973	0.017	0.017	0.000	0.000	0.000	0.000
8	B	7	ILE	0	0.018	0.005	19.378	0.010	0.010	0.000	0.000	0.000	0.000
9	B	8	PHE	0	0.035	0.013	22.538	0.002	0.002	0.000	0.000	0.000	0.000
10	B	9	ALA	0	0.045	0.019	25.997	0.004	0.004	0.000	0.000	0.000	0.000
11	B	10	ASP	-1	-0.846	-0.928	29.209	-0.057	-0.057	0.000	0.000	0.000	0.000
12	B	11	PRO	0	0.042	-0.002	29.530	-0.006	-0.006	0.000	0.000	0.000	0.000
13	B	12	ALA	0	-0.045	-0.020	30.367	-0.005	-0.005	0.000	0.000	0.000	0.000
14	B	13	GLU	-1	-0.874	-0.946	29.995	-0.072	-0.072	0.000	0.000	0.000	0.000
15	B	14	ALA	0	0.033	0.017	25.892	-0.007	-0.007	0.000	0.000	0.000	0.000
16	B	15	ALA	0	-0.022	-0.005	26.765	-0.011	-0.011	0.000	0.000	0.000	0.000
17	B	16	ARG	1	0.875	0.918	28.370	0.102	0.102	0.000	0.000	0.000	0.000
18	B	17	THR	0	0.091	0.033	22.594	-0.010	-0.010	0.000	0.000	0.000	0.000
19	B	18	LEU	0	-0.027	-0.008	22.628	-0.016	-0.016	0.000	0.000	0.000	0.000
20	B	19	SER	0	-0.081	-0.041	24.505	0.000	0.000	0.000	0.000	0.000	0.000
21	B	20	LEU	0	-0.074	-0.016	22.468	0.002	0.002	0.000	0.000	0.000	0.000
22	B	21	PHE	0	0.021	0.006	18.261	-0.015	-0.015	0.000	0.000	0.000	0.000
23	B	22	PRO	0	-0.027	0.009	19.989	0.019	0.019	0.000	0.000	0.000	0.000
24	B	23	PHE	0	-0.034	-0.021	17.941	-0.011	-0.011	0.000	0.000	0.000	0.000
25	B	24	SER	0	-0.013	0.007	18.931	0.026	0.026	0.000	0.000	0.000	0.000
26	B	25	LEU	0	-0.006	-0.017	20.378	-0.006	-0.006	0.000	0.000	0.000	0.000
27	B	26	ASN	0	-0.029	-0.002	18.107	0.020	0.020	0.000	0.000	0.000	0.000
28	B	27	LYS	1	0.979	0.983	19.954	0.061	0.061	0.000	0.000	0.000	0.000
29	B	28	GLU	-1	-0.901	-0.958	23.888	-0.051	-0.051	0.000	0.000	0.000	0.000
30	B	29	ASN	0	-0.085	-0.041	25.220	0.001	0.001	0.000	0.000	0.000	0.000
31	B	30	PHE	0	-0.006	-0.005	16.391	0.002	0.002	0.000	0.000	0.000	0.000
32	B	31	TYR	0	-0.006	-0.012	20.352	0.009	0.009	0.000	0.000	0.000	0.000
33	B	32	THR	0	-0.037	-0.029	14.574	-0.015	-0.015	0.000	0.000	0.000	0.000
34	B	33	TYR	0	0.046	0.008	15.238	0.035	0.035	0.000	0.000	0.000	0.000
35	B	34	HIS	0	-0.014	0.002	10.549	-0.004	-0.004	0.000	0.000	0.000	0.000
36	B	35	THR	0	0.011	0.018	11.432	0.039	0.039	0.000	0.000	0.000	0.000
37	B	36	GLU	-1	-0.882	-0.954	8.723	-0.739	-0.739	0.000	0.000	0.000	0.000
38	B	37	ASN	0	-0.016	-0.013	6.578	-0.201	-0.201	0.000	0.000	0.000	0.000
39	B	38	VAL	0	0.009	0.011	7.071	-0.348	-0.348	0.000	0.000	0.000	0.000
40	B	39	LEU	0	-0.022	-0.006	9.092	0.124	0.124	0.000	0.000	0.000	0.000
41	B	40	LEU	0	-0.026	-0.019	10.437	0.033	0.033	0.000	0.000	0.000	0.000
42	B	41	ASP	-1	-0.736	-0.830	13.980	-0.222	-0.222	0.000	0.000	0.000	0.000
43	B	42	VAL	0	-0.036	-0.023	15.955	0.008	0.008	0.000	0.000	0.000	0.000
44	B	43	MET	0	-0.014	0.004	19.641	0.012	0.012	0.000	0.000	0.000	0.000
45	B	44	VAL	0	-0.022	-0.005	22.018	-0.001	-0.001	0.000	0.000	0.000	0.000
46	B	45	LEU	0	-0.018	-0.005	25.766	0.007	0.007	0.000	0.000	0.000	0.000
47	B	46	LYS	1	0.927	0.967	26.958	0.046	0.046	0.000	0.000	0.000	0.000
48	B	47	THR	0	-0.062	-0.028	30.825	0.003	0.003	0.000	0.000	0.000	0.000
49	B	48	TRP	0	0.071	0.040	31.688	-0.001	-0.001	0.000	0.000	0.000	0.000
50	B	49	GLY	0	0.003	-0.018	32.846	0.004	0.004	0.000	0.000	0.000	0.000
51	B	50	TYR	0	0.031	0.010	31.767	-0.001	-0.001	0.000	0.000	0.000	0.000
52	B	51	ARG	1	0.931	0.968	31.766	0.021	0.021	0.000	0.000	0.000	0.000
53	B	52	GLY	0	0.027	0.018	31.054	0.002	0.002	0.000	0.000	0.000	0.000
54	B	53	VAL	0	0.009	0.001	26.472	-0.002	-0.002	0.000	0.000	0.000	0.000
55	B	54	VAL	0	-0.036	-0.019	27.153	0.002	0.002	0.000	0.000	0.000	0.000
56	B	55	GLN	0	-0.042	-0.022	28.321	-0.001	-0.001	0.000	0.000	0.000	0.000
57	B	56	ALA	0	-0.017	-0.001	24.906	0.001	0.001	0.000	0.000	0.000	0.000
58	B	57	LEU	0	-0.004	-0.009	21.300	-0.003	-0.003	0.000	0.000	0.000	0.000
59	B	58	SER	0	-0.010	0.035	23.923	0.009	0.009	0.000	0.000	0.000	0.000
60	B	59	PRO	0	-0.015	-0.017	22.041	-0.001	-0.001	0.000	0.000	0.000	0.000
61	B	60	PRO	0	0.025	0.018	20.149	-0.009	-0.009	0.000	0.000	0.000	0.000
62	B	61	PRO	0	-0.022	-0.005	16.167	0.015	0.015	0.000	0.000	0.000	0.000
63	B	62	SER	0	0.053	0.007	14.277	-0.010	-0.010	0.000	0.000	0.000	0.000
64	B	63	GLY	0	-0.033	-0.023	10.692	-0.014	-0.014	0.000	0.000	0.000	0.000
65	B	64	TYR	0	-0.116	-0.097	9.516	-0.001	-0.001	0.000	0.000	0.000	0.000
66	B	65	ASP	-1	-0.797	-0.892	7.532	-0.287	-0.287	0.000	0.000	0.000	0.000
67	B	66	LEU	0	-0.049	-0.032	10.693	0.025	0.025	0.000	0.000	0.000	0.000
68	B	67	TRP	0	0.012	0.005	14.114	-0.021	-0.021	0.000	0.000	0.000	0.000
69	B	68	ILE	0	0.010	-0.004	17.287	0.008	0.008	0.000	0.000	0.000	0.000
70	B	69	ASN	0	-0.001	0.010	19.922	0.008	0.008	0.000	0.000	0.000	0.000
71	B	70	ALA	0	0.006	-0.008	23.469	0.002	0.002	0.000	0.000	0.000	0.000
72	B	71	GLY	0	0.020	-0.002	25.435	0.003	0.003	0.000	0.000	0.000	0.000
73	B	72	PHE	0	-0.047	-0.033	29.155	-0.001	-0.001	0.000	0.000	0.000	0.000
74	B	73	ALA	0	0.013	0.015	32.729	0.002	0.002	0.000	0.000	0.000	0.000
75	B	74	GLY	0	-0.034	-0.001	34.513	0.000	0.000	0.000	0.000	0.000	0.000
76	B	75	ALA	0	0.009	-0.002	37.464	0.000	0.000	0.000	0.000	0.000	0.000
77	B	76	ALA	0	0.045	0.002	39.527	0.001	0.001	0.000	0.000	0.000	0.000
78	B	77	ASN	0	0.086	0.045	41.518	0.002	0.002	0.000	0.000	0.000	0.000
79	B	78	PRO	0	0.016	0.002	42.600	-0.002	-0.002	0.000	0.000	0.000	0.000
80	B	79	ASN	0	-0.057	-0.033	42.984	-0.001	-0.001	0.000	0.000	0.000	0.000
81	B	80	ILE	0	-0.035	0.007	37.591	-0.002	-0.002	0.000	0.000	0.000	0.000
82	B	81	PRO	0	0.007	0.018	38.554	0.001	0.001	0.000	0.000	0.000	0.000
83	B	82	LEU	0	0.008	0.020	38.613	-0.003	-0.003	0.000	0.000	0.000	0.000
84	B	83	LEU	0	-0.041	-0.024	36.363	-0.001	-0.001	0.000	0.000	0.000	0.000
85	B	84	LYS	1	0.913	0.963	34.144	0.059	0.059	0.000	0.000	0.000	0.000
86	B	85	THR	0	0.013	-0.002	28.185	0.005	0.005	0.000	0.000	0.000	0.000
87	B	86	TYR	0	0.028	0.008	30.165	0.001	0.001	0.000	0.000	0.000	0.000
88	B	87	THR	0	-0.022	0.008	24.653	-0.006	-0.006	0.000	0.000	0.000	0.000
89	B	88	ILE	0	-0.002	-0.015	26.223	0.007	0.007	0.000	0.000	0.000	0.000
90	B	89	THR	0	-0.022	-0.012	26.082	-0.002	-0.002	0.000	0.000	0.000	0.000
91	B	90	SER	0	0.026	0.025	27.654	0.002	0.002	0.000	0.000	0.000	0.000
92	B	91	VAL	0	-0.016	-0.009	27.858	-0.004	-0.004	0.000	0.000	0.000	0.000
93	B	92	LYS	1	0.980	0.997	30.554	0.026	0.026	0.000	0.000	0.000	0.000
94	B	93	GLU	-1	-0.850	-0.940	33.483	-0.015	-0.015	0.000	0.000	0.000	0.000
95	B	94	LEU	0	-0.030	-0.002	35.496	0.001	0.001	0.000	0.000	0.000	0.000
96	B	95	THR	0	-0.061	-0.042	38.758	0.001	0.001	0.000	0.000	0.000	0.000
97	B	96	PRO	0	0.069	0.049	37.724	0.000	0.000	0.000	0.000	0.000	0.000
98	B	97	THR	0	-0.006	-0.021	34.934	0.001	0.001	0.000	0.000	0.000	0.000
99	B	98	THR	0	-0.058	-0.023	38.109	0.001	0.001	0.000	0.000	0.000	0.000
100	B	99	SER	0	-0.026	-0.008	39.171	0.000	0.000	0.000	0.000	0.000	0.000
101	B	100	VAL	0	-0.080	-0.035	36.320	0.001	0.001	0.000	0.000	0.000	0.000
102	B	101	GLU	-1	-0.848	-0.917	37.436	-0.013	-0.013	0.000	0.000	0.000	0.000
103	B	102	GLU	-1	-0.849	-0.933	32.516	0.002	0.002	0.000	0.000	0.000	0.000
104	B	103	GLU	-1	-0.924	-0.982	31.660	-0.022	-0.022	0.000	0.000	0.000	0.000
105	B	104	LEU	0	-0.057	-0.027	26.434	0.004	0.004	0.000	0.000	0.000	0.000
106	B	105	GLU	-1	-0.893	-0.949	25.602	-0.024	-0.024	0.000	0.000	0.000	0.000
107	B	106	VAL	0	-0.074	-0.033	23.680	0.000	0.000	0.000	0.000	0.000	0.000
108	B	107	THR	0	0.021	0.008	18.811	0.003	0.003	0.000	0.000	0.000	0.000
109	B	108	PRO	0	-0.021	0.000	21.885	-0.013	-0.013	0.000	0.000	0.000	0.000
110	B	109	ILE	0	0.038	0.015	19.624	-0.010	-0.010	0.000	0.000	0.000	0.000
111	B	110	PRO	0	0.014	0.002	20.116	0.015	0.015	0.000	0.000	0.000	0.000
112	B	111	ARG	1	0.936	0.954	23.144	0.100	0.100	0.000	0.000	0.000	0.000
113	B	112	LEU	0	0.030	0.018	24.853	0.000	0.000	0.000	0.000	0.000	0.000
114	B	113	PRO	0	-0.064	-0.026	27.873	0.006	0.006	0.000	0.000	0.000	0.000
115	B	114	LEU	0	0.040	0.023	28.021	-0.004	-0.004	0.000	0.000	0.000	0.000
116	B	115	ALA	0	-0.015	-0.004	30.478	0.004	0.004	0.000	0.000	0.000	0.000
117	B	116	GLN	0	0.001	0.013	30.797	-0.002	-0.002	0.000	0.000	0.000	0.000
118	B	117	LEU	0	-0.029	-0.019	29.557	-0.002	-0.002	0.000	0.000	0.000	0.000
119	B	118	THR	0	0.004	0.010	32.723	0.004	0.004	0.000	0.000	0.000	0.000
120	B	119	SER	0	-0.018	-0.014	31.994	-0.002	-0.002	0.000	0.000	0.000	0.000
121	B	120	VAL	0	-0.014	-0.008	34.435	0.004	0.004	0.000	0.000	0.000	0.000
122	B	121	ARG	1	0.885	0.937	35.441	0.010	0.010	0.000	0.000	0.000	0.000
123	B	122	SER	0	-0.018	-0.014	38.367	0.000	0.000	0.000	0.000	0.000	0.000
124	B	123	PRO	0	-0.023	-0.029	40.891	-0.001	-0.001	0.000	0.000	0.000	0.000
125	B	124	TYR	0	0.102	0.062	40.968	0.001	0.001	0.000	0.000	0.000	0.000
126	B	125	ARG	1	0.877	0.937	42.697	0.027	0.027	0.000	0.000	0.000	0.000
127	B	126	ASP	-1	-0.849	-0.911	45.458	-0.018	-0.018	0.000	0.000	0.000	0.000
128	B	127	GLY	0	-0.079	-0.043	46.637	0.001	0.001	0.000	0.000	0.000	0.000
129	B	128	PHE	0	-0.007	-0.020	44.436	-0.001	-0.001	0.000	0.000	0.000	0.000
130	B	129	HIS	0	-0.027	-0.006	46.683	0.000	0.000	0.000	0.000	0.000	0.000
131	B	130	GLU	-1	-0.816	-0.904	42.749	-0.017	-0.017	0.000	0.000	0.000	0.000
132	B	131	HIS	0	-0.027	0.006	41.578	-0.002	-0.002	0.000	0.000	0.000	0.000
133	B	132	LEU	0	-0.057	-0.030	39.254	-0.001	-0.001	0.000	0.000	0.000	0.000
134	B	133	GLN	0	0.026	0.006	35.642	-0.004	-0.004	0.000	0.000	0.000	0.000
135	B	134	LEU	0	-0.023	-0.012	32.413	0.000	0.000	0.000	0.000	0.000	0.000
136	B	135	VAL	0	0.016	0.006	35.513	0.002	0.002	0.000	0.000	0.000	0.000
137	B	136	ASP	-1	-0.726	-0.852	30.705	-0.050	-0.050	0.000	0.000	0.000	0.000
138	B	137	MET	0	-0.015	0.008	33.292	0.005	0.005	0.000	0.000	0.000	0.000
139	B	138	GLU	-1	-0.823	-0.918	28.734	-0.045	-0.045	0.000	0.000	0.000	0.000
140	B	139	GLY	0	0.060	0.027	27.441	0.001	0.001	0.000	0.000	0.000	0.000
141	B	140	PHE	0	0.015	0.001	27.185	0.000	0.000	0.000	0.000	0.000	0.000
142	B	141	PHE	0	-0.030	-0.024	28.040	0.004	0.004	0.000	0.000	0.000	0.000
143	B	142	ILE	0	-0.001	-0.002	23.022	0.003	0.003	0.000	0.000	0.000	0.000
144	B	143	ALA	0	0.033	0.012	23.416	0.001	0.001	0.000	0.000	0.000	0.000
145	B	144	LYS	1	0.859	0.942	23.732	0.008	0.008	0.000	0.000	0.000	0.000
146	B	145	GLN	0	-0.042	-0.049	23.076	0.010	0.010	0.000	0.000	0.000	0.000
147	B	146	ALA	0	0.033	0.016	19.353	0.008	0.008	0.000	0.000	0.000	0.000
148	B	147	SER	0	-0.011	-0.006	19.502	0.014	0.014	0.000	0.000	0.000	0.000
149	B	148	LEU	0	-0.053	-0.012	21.370	0.013	0.013	0.000	0.000	0.000	0.000
150	B	149	VAL	0	-0.081	-0.036	16.688	0.016	0.016	0.000	0.000	0.000	0.000
151	B	150	ALA	0	-0.042	-0.012	16.356	0.014	0.014	0.000	0.000	0.000	0.000
152	B	151	CYS	0	-0.015	0.015	14.653	0.002	0.002	0.000	0.000	0.000	0.000
153	B	152	PRO	0	0.009	0.010	14.256	-0.006	-0.006	0.000	0.000	0.000	0.000
154	B	153	CYS	0	0.046	0.017	17.043	-0.019	-0.019	0.000	0.000	0.000	0.000
155	B	154	SER	0	-0.007	-0.012	19.671	0.002	0.002	0.000	0.000	0.000	0.000
156	B	155	MET	0	-0.045	-0.020	21.215	-0.001	-0.001	0.000	0.000	0.000	0.000
157	B	156	ILE	0	-0.025	-0.007	22.191	0.000	0.000	0.000	0.000	0.000	0.000
158	B	157	LYS	1	0.859	0.909	25.966	0.068	0.068	0.000	0.000	0.000	0.000
159	B	158	VAL	0	-0.025	-0.004	29.623	0.001	0.001	0.000	0.000	0.000	0.000
160	B	159	SER	0	0.008	-0.011	32.209	0.002	0.002	0.000	0.000	0.000	0.000
161	B	160	SER	0	0.042	0.000	35.735	-0.001	-0.001	0.000	0.000	0.000	0.000
162	B	161	ASN	0	-0.054	-0.039	37.469	-0.001	-0.001	0.000	0.000	0.000	0.000
163	B	162	TYR	0	0.039	0.026	40.322	0.000	0.000	0.000	0.000	0.000	0.000
164	B	163	THR	0	-0.022	-0.008	41.219	0.000	0.000	0.000	0.000	0.000	0.000
165	B	164	THR	0	0.028	0.018	43.690	0.002	0.002	0.000	0.000	0.000	0.000
166	B	165	ARG	1	0.911	0.935	46.700	0.021	0.021	0.000	0.000	0.000	0.000
167	B	166	GLU	-1	-0.863	-0.951	48.027	-0.027	-0.027	0.000	0.000	0.000	0.000
168	B	167	GLY	0	0.028	0.040	44.959	-0.001	-0.001	0.000	0.000	0.000	0.000
169	B	168	GLN	0	-0.061	-0.058	39.607	-0.003	-0.003	0.000	0.000	0.000	0.000
170	B	169	ASP	-1	-0.857	-0.917	43.021	-0.035	-0.035	0.000	0.000	0.000	0.000
171	B	170	PHE	0	-0.017	-0.009	39.835	-0.002	-0.002	0.000	0.000	0.000	0.000
172	B	171	LEU	0	0.033	0.021	37.171	-0.003	-0.003	0.000	0.000	0.000	0.000
173	B	172	LYS	1	0.889	0.923	39.625	0.033	0.033	0.000	0.000	0.000	0.000
174	B	173	ASN	0	-0.028	-0.003	41.541	-0.002	-0.002	0.000	0.000	0.000	0.000
175	B	174	ASN	0	-0.018	-0.008	38.998	-0.003	-0.003	0.000	0.000	0.000	0.000
176	B	175	LYS	1	0.999	1.009	36.548	0.048	0.048	0.000	0.000	0.000	0.000
177	B	176	VAL	0	0.034	0.019	34.925	-0.005	-0.005	0.000	0.000	0.000	0.000
178	B	177	LYS	1	0.961	0.977	34.093	0.056	0.056	0.000	0.000	0.000	0.000
179	B	178	LEU	0	-0.009	0.004	33.919	-0.004	-0.004	0.000	0.000	0.000	0.000
180	B	179	SER	0	0.042	0.023	30.271	-0.006	-0.006	0.000	0.000	0.000	0.000
181	B	180	GLN	0	-0.014	-0.009	29.452	-0.007	-0.007	0.000	0.000	0.000	0.000
182	B	181	LYS	1	0.898	0.961	29.444	0.072	0.072	0.000	0.000	0.000	0.000
183	B	182	LEU	0	-0.014	0.003	26.753	-0.006	-0.006	0.000	0.000	0.000	0.000
184	B	183	ALA	0	0.021	0.017	25.127	-0.011	-0.011	0.000	0.000	0.000	0.000
185	B	184	GLU	-1	-0.925	-0.970	24.655	-0.123	-0.123	0.000	0.000	0.000	0.000
186	B	185	ALA	0	-0.041	-0.010	25.040	-0.005	-0.005	0.000	0.000	0.000	0.000
187	B	186	ILE	0	0.016	-0.004	19.959	-0.011	-0.011	0.000	0.000	0.000	0.000
188	B	187	PHE	0	-0.031	-0.002	20.039	-0.027	-0.027	0.000	0.000	0.000	0.000
189	B	188	PRO	0	-0.001	-0.013	19.714	-0.028	-0.028	0.000	0.000	0.000	0.000
190	B	189	ILE	0	0.021	0.012	16.563	-0.022	-0.022	0.000	0.000	0.000	0.000
191	B	190	TYR	0	0.033	0.039	13.536	-0.024	-0.024	0.000	0.000	0.000	0.000
192	B	191	SER	0	0.033	-0.011	14.455	-0.077	-0.077	0.000	0.000	0.000	0.000
193	B	192	SER	0	-0.153	-0.067	15.337	-0.012	-0.012	0.000	0.000	0.000	0.000
194	B	193	PHE	0	0.013	-0.002	10.240	0.026	0.026	0.000	0.000	0.000	0.000
195	B	194	ILE	0	-0.044	-0.006	10.165	-0.202	-0.202	0.000	0.000	0.000	0.000
196	B	195	NME	0	-0.025	0.000	10.433	0.078	0.078	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:0:ACE)