FMO DATABASE

FMODB ID: 5R6VZ

Calculation Name: 1V47-A-Xray547

Preferred Name:

Target Type:

Ligand Name: adenosine-5'-phosphosulfate | zinc ion | chloride ion

Ligand 3-letter code: ADX | ZN | CL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1V47

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SKH7

Base Structure: X-ray

Registration Date: 2025-10-03

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	346
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5483955.012511
FMO2-HF: Nuclear repulsion	5351095.878374
FMO2-HF: Total energy	-132859.134137
FMO2-MP2: Total energy	-133253.691519

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(A:4:THR)

Summations of interaction energy for fragment #1(A:4:THR)

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.
14.665	18.036	0.506	-1.956	-1.921	-0.017

Interaction energy analysis for fragmet #1(A:4:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.845 / q_NPA : 0.914

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	6	PRO	0	0.035	0.023	2.551	-14.801	-11.430	0.506	-1.956	-1.921	-0.017
4	A	7	ALA	0	-0.018	-0.011	4.818	0.669	0.669	0.000	0.000	0.000	0.000
5	A	8	LEU	0	-0.013	0.001	6.395	1.867	1.867	0.000	0.000	0.000	0.000
6	A	9	GLU	-1	-0.888	-0.940	10.141	-22.359	-22.359	0.000	0.000	0.000	0.000
7	A	10	ILE	0	-0.037	-0.013	12.699	0.887	0.887	0.000	0.000	0.000	0.000
8	A	11	GLY	0	0.047	0.018	15.883	0.167	0.167	0.000	0.000	0.000	0.000
9	A	12	GLU	-1	-0.864	-0.945	19.467	-13.913	-13.913	0.000	0.000	0.000	0.000
10	A	13	ASP	-1	-0.830	-0.896	21.898	-11.711	-11.711	0.000	0.000	0.000	0.000
11	A	14	GLU	-1	-0.749	-0.862	18.495	-13.827	-13.827	0.000	0.000	0.000	0.000
12	A	15	ARG	1	0.875	0.922	17.130	16.201	16.201	0.000	0.000	0.000	0.000
13	A	16	LEU	0	-0.043	-0.018	19.350	0.202	0.202	0.000	0.000	0.000	0.000
14	A	17	ASP	-1	-0.708	-0.825	22.792	-11.490	-11.490	0.000	0.000	0.000	0.000
15	A	18	LEU	0	-0.015	0.006	16.055	0.073	0.073	0.000	0.000	0.000	0.000
16	A	19	GLU	-1	-0.821	-0.904	20.143	-14.050	-14.050	0.000	0.000	0.000	0.000
17	A	20	ASN	0	-0.090	-0.050	22.045	0.658	0.658	0.000	0.000	0.000	0.000
18	A	21	LEU	0	-0.039	-0.012	21.662	0.434	0.434	0.000	0.000	0.000	0.000
19	A	22	ALA	0	0.005	0.006	20.224	0.303	0.303	0.000	0.000	0.000	0.000
20	A	23	THR	0	-0.077	-0.059	22.345	0.412	0.412	0.000	0.000	0.000	0.000
21	A	24	GLY	0	0.006	0.004	25.626	0.488	0.488	0.000	0.000	0.000	0.000
22	A	25	ALA	0	-0.012	-0.006	27.727	0.464	0.464	0.000	0.000	0.000	0.000
23	A	26	PHE	0	-0.023	-0.028	26.018	0.450	0.450	0.000	0.000	0.000	0.000
24	A	27	PHE	0	0.042	0.050	29.257	-0.076	-0.076	0.000	0.000	0.000	0.000
25	A	28	PRO	0	0.024	0.010	30.731	0.275	0.275	0.000	0.000	0.000	0.000
26	A	29	VAL	0	0.038	0.027	26.098	-0.276	-0.276	0.000	0.000	0.000	0.000
27	A	30	LYS	1	0.862	0.915	25.077	10.732	10.732	0.000	0.000	0.000	0.000
28	A	31	GLY	0	-0.012	-0.014	21.607	-0.598	-0.598	0.000	0.000	0.000	0.000
29	A	32	PHE	0	0.004	0.018	18.144	0.523	0.523	0.000	0.000	0.000	0.000
30	A	33	MET	0	0.002	0.040	21.900	-0.150	-0.150	0.000	0.000	0.000	0.000
31	A	34	THR	0	0.038	-0.009	23.707	-0.238	-0.238	0.000	0.000	0.000	0.000
32	A	35	ARG	1	0.943	0.968	25.023	11.517	11.517	0.000	0.000	0.000	0.000
33	A	36	GLU	-1	-0.948	-0.971	27.082	-9.778	-9.778	0.000	0.000	0.000	0.000
34	A	37	GLU	-1	-0.819	-0.892	26.365	-11.660	-11.660	0.000	0.000	0.000	0.000
35	A	38	ALA	0	-0.027	-0.015	27.164	0.328	0.328	0.000	0.000	0.000	0.000
36	A	39	LEU	0	0.001	-0.004	29.262	0.327	0.327	0.000	0.000	0.000	0.000
37	A	40	SER	0	0.060	0.007	32.482	0.211	0.211	0.000	0.000	0.000	0.000
38	A	41	VAL	0	-0.039	-0.013	31.228	0.304	0.304	0.000	0.000	0.000	0.000
39	A	42	ALA	0	-0.021	-0.009	32.869	0.265	0.265	0.000	0.000	0.000	0.000
40	A	43	HIS	0	-0.022	-0.020	34.739	0.439	0.439	0.000	0.000	0.000	0.000
41	A	44	GLU	-1	-0.936	-0.961	37.439	-8.015	-8.015	0.000	0.000	0.000	0.000
42	A	45	MET	0	-0.101	-0.038	37.202	0.227	0.227	0.000	0.000	0.000	0.000
43	A	46	ARG	1	0.891	0.943	36.695	8.043	8.043	0.000	0.000	0.000	0.000
44	A	47	LEU	0	0.035	0.037	30.230	-0.245	-0.245	0.000	0.000	0.000	0.000
45	A	48	PRO	0	0.047	0.021	31.253	0.282	0.282	0.000	0.000	0.000	0.000
46	A	49	THR	0	-0.062	-0.054	32.268	0.087	0.087	0.000	0.000	0.000	0.000
47	A	50	GLY	0	0.014	0.016	34.894	0.218	0.218	0.000	0.000	0.000	0.000
48	A	51	GLU	-1	-0.897	-0.925	34.019	-9.140	-9.140	0.000	0.000	0.000	0.000
49	A	52	VAL	0	-0.029	-0.019	36.509	-0.089	-0.089	0.000	0.000	0.000	0.000
50	A	53	TRP	0	-0.013	-0.027	30.268	-0.074	-0.074	0.000	0.000	0.000	0.000
51	A	54	THR	0	-0.013	-0.030	35.087	-0.012	-0.012	0.000	0.000	0.000	0.000
52	A	55	ILE	0	-0.019	-0.004	30.500	0.090	0.090	0.000	0.000	0.000	0.000
53	A	56	PRO	0	0.042	0.018	28.841	-0.229	-0.229	0.000	0.000	0.000	0.000
54	A	57	ILE	0	-0.050	-0.036	23.968	-0.063	-0.063	0.000	0.000	0.000	0.000
55	A	58	LEU	0	0.030	0.009	23.127	-0.272	-0.272	0.000	0.000	0.000	0.000
56	A	59	LEU	0	-0.007	0.006	15.276	-0.063	-0.063	0.000	0.000	0.000	0.000
57	A	60	GLN	0	-0.051	-0.038	19.290	-0.099	-0.099	0.000	0.000	0.000	0.000
58	A	61	PHE	0	0.022	0.000	14.452	-0.772	-0.772	0.000	0.000	0.000	0.000
59	A	62	ARG	1	0.901	0.954	18.675	14.368	14.368	0.000	0.000	0.000	0.000
60	A	63	GLU	-1	-0.879	-0.934	16.774	-15.764	-15.764	0.000	0.000	0.000	0.000
61	A	64	LYS	1	0.953	0.977	17.266	15.698	15.698	0.000	0.000	0.000	0.000
62	A	65	PRO	0	-0.009	0.001	12.978	-0.867	-0.867	0.000	0.000	0.000	0.000
63	A	66	ARG	1	0.902	0.946	10.522	21.275	21.275	0.000	0.000	0.000	0.000
64	A	67	VAL	0	0.005	0.005	9.707	-2.330	-2.330	0.000	0.000	0.000	0.000
65	A	68	GLY	0	0.005	0.005	12.405	1.915	1.915	0.000	0.000	0.000	0.000
66	A	69	PRO	0	0.006	-0.014	14.796	-1.109	-1.109	0.000	0.000	0.000	0.000
67	A	70	GLY	0	0.004	0.012	15.623	-0.370	-0.370	0.000	0.000	0.000	0.000
68	A	71	ASN	0	-0.052	-0.013	10.846	-2.555	-2.555	0.000	0.000	0.000	0.000
69	A	72	THR	0	0.025	0.006	8.947	1.274	1.274	0.000	0.000	0.000	0.000
70	A	73	VAL	0	-0.037	-0.028	7.806	-4.676	-4.676	0.000	0.000	0.000	0.000
71	A	74	ALA	0	-0.024	-0.012	5.591	2.654	2.654	0.000	0.000	0.000	0.000
72	A	75	LEU	0	-0.001	0.002	7.525	0.521	0.521	0.000	0.000	0.000	0.000
73	A	76	LEU	0	-0.018	-0.014	7.276	-0.468	-0.468	0.000	0.000	0.000	0.000
74	A	77	HIS	0	0.063	0.020	11.106	0.841	0.841	0.000	0.000	0.000	0.000
75	A	78	GLY	0	0.005	0.007	14.704	-0.127	-0.127	0.000	0.000	0.000	0.000
76	A	79	GLY	0	0.027	0.023	12.690	0.409	0.409	0.000	0.000	0.000	0.000
77	A	80	GLU	-1	-0.853	-0.911	10.907	-20.147	-20.147	0.000	0.000	0.000	0.000
78	A	81	ARG	1	0.929	0.942	7.153	27.581	27.581	0.000	0.000	0.000	0.000
79	A	82	VAL	0	-0.006	0.018	9.669	0.585	0.585	0.000	0.000	0.000	0.000
80	A	83	ALA	0	0.008	0.003	11.698	1.180	1.180	0.000	0.000	0.000	0.000
81	A	84	LEU	0	-0.001	-0.001	7.849	-2.978	-2.978	0.000	0.000	0.000	0.000
82	A	85	LEU	0	0.004	0.015	11.140	2.085	2.085	0.000	0.000	0.000	0.000
83	A	86	HIS	0	-0.010	-0.016	11.999	-2.861	-2.861	0.000	0.000	0.000	0.000
84	A	87	VAL	0	-0.011	-0.003	13.237	1.593	1.593	0.000	0.000	0.000	0.000
85	A	88	ALA	0	-0.016	-0.011	15.846	0.049	0.049	0.000	0.000	0.000	0.000
86	A	89	GLU	-1	-0.837	-0.926	19.330	-12.516	-12.516	0.000	0.000	0.000	0.000
87	A	90	ALA	0	-0.020	-0.014	17.205	-0.631	-0.631	0.000	0.000	0.000	0.000
88	A	91	TYR	0	-0.080	-0.053	19.287	0.582	0.582	0.000	0.000	0.000	0.000
89	A	92	GLU	-1	-0.885	-0.945	21.743	-12.564	-12.564	0.000	0.000	0.000	0.000
90	A	93	LEU	0	-0.031	-0.018	24.403	0.393	0.393	0.000	0.000	0.000	0.000
91	A	94	ASP	-1	-0.798	-0.895	27.400	-9.298	-9.298	0.000	0.000	0.000	0.000
92	A	95	LEU	0	-0.010	-0.025	26.330	0.141	0.141	0.000	0.000	0.000	0.000
93	A	96	GLU	-1	-0.874	-0.920	30.389	-8.650	-8.650	0.000	0.000	0.000	0.000
94	A	97	ALA	0	-0.038	-0.027	34.168	0.252	0.252	0.000	0.000	0.000	0.000
95	A	98	LEU	0	-0.026	-0.011	29.725	0.171	0.171	0.000	0.000	0.000	0.000
96	A	99	ALA	0	0.013	0.002	33.020	0.099	0.099	0.000	0.000	0.000	0.000
97	A	100	ARG	1	0.861	0.918	34.409	8.447	8.447	0.000	0.000	0.000	0.000
98	A	101	ALA	0	-0.003	0.019	35.522	0.205	0.205	0.000	0.000	0.000	0.000
99	A	102	VAL	0	-0.037	-0.015	32.350	0.146	0.146	0.000	0.000	0.000	0.000
100	A	103	PHE	0	-0.018	-0.018	31.893	0.120	0.120	0.000	0.000	0.000	0.000
101	A	104	GLY	0	0.030	0.028	37.681	0.218	0.218	0.000	0.000	0.000	0.000
102	A	105	THR	0	-0.050	-0.031	38.595	0.183	0.183	0.000	0.000	0.000	0.000
103	A	106	ASP	-1	-0.767	-0.862	36.450	-8.178	-8.178	0.000	0.000	0.000	0.000
104	A	107	SER	0	0.031	0.031	36.617	-0.154	-0.154	0.000	0.000	0.000	0.000
105	A	108	GLU	-1	-0.884	-0.956	32.216	-9.346	-9.346	0.000	0.000	0.000	0.000
106	A	109	THR	0	-0.038	-0.030	36.016	-0.017	-0.017	0.000	0.000	0.000	0.000
107	A	110	HIS	0	-0.015	0.007	36.275	-0.056	-0.056	0.000	0.000	0.000	0.000
108	A	111	PRO	0	0.005	-0.021	34.743	-0.232	-0.232	0.000	0.000	0.000	0.000
109	A	112	GLY	0	0.000	0.004	32.365	-0.314	-0.314	0.000	0.000	0.000	0.000
110	A	113	VAL	0	-0.026	0.009	31.478	-0.366	-0.366	0.000	0.000	0.000	0.000
111	A	114	ALA	0	0.061	0.032	31.318	-0.291	-0.291	0.000	0.000	0.000	0.000
112	A	115	ARG	1	0.791	0.883	26.517	10.691	10.691	0.000	0.000	0.000	0.000
113	A	116	LEU	0	-0.010	-0.004	26.992	-0.457	-0.457	0.000	0.000	0.000	0.000
114	A	117	TYR	0	0.023	-0.011	26.736	-0.488	-0.488	0.000	0.000	0.000	0.000
115	A	118	GLY	0	0.027	0.019	26.416	-0.332	-0.332	0.000	0.000	0.000	0.000
116	A	119	LYS	1	0.733	0.833	22.175	12.252	12.252	0.000	0.000	0.000	0.000
117	A	120	GLY	0	0.016	0.020	21.486	-0.680	-0.680	0.000	0.000	0.000	0.000
118	A	121	PRO	0	0.046	0.022	22.949	0.006	0.006	0.000	0.000	0.000	0.000
119	A	122	TYR	0	-0.039	-0.016	19.395	-0.200	-0.200	0.000	0.000	0.000	0.000
120	A	123	ALA	0	0.007	0.001	20.346	-0.188	-0.188	0.000	0.000	0.000	0.000
121	A	124	LEU	0	-0.036	-0.019	13.968	-0.406	-0.406	0.000	0.000	0.000	0.000
122	A	125	ALA	0	0.010	0.024	18.419	0.386	0.386	0.000	0.000	0.000	0.000
123	A	126	GLY	0	0.037	0.002	17.800	-1.050	-1.050	0.000	0.000	0.000	0.000
124	A	127	ARG	1	0.897	0.958	18.387	14.347	14.347	0.000	0.000	0.000	0.000
125	A	128	VAL	0	0.005	-0.011	14.796	-1.109	-1.109	0.000	0.000	0.000	0.000
126	A	129	GLU	-1	-0.881	-0.911	14.351	-18.537	-18.537	0.000	0.000	0.000	0.000
127	A	130	VAL	0	0.018	-0.007	14.397	-1.165	-1.165	0.000	0.000	0.000	0.000
128	A	131	LEU	0	-0.039	-0.024	10.453	-0.171	-0.171	0.000	0.000	0.000	0.000
129	A	132	LYS	1	0.814	0.898	13.254	19.514	19.514	0.000	0.000	0.000	0.000
130	A	133	PRO	0	0.033	0.020	15.914	0.115	0.115	0.000	0.000	0.000	0.000
131	A	134	ARG	1	0.823	0.905	19.353	12.160	12.160	0.000	0.000	0.000	0.000
132	A	135	PRO	0	-0.013	-0.019	21.020	0.428	0.428	0.000	0.000	0.000	0.000
133	A	136	ARG	1	0.804	0.908	24.107	11.288	11.288	0.000	0.000	0.000	0.000
134	A	137	THR	0	0.009	-0.032	27.147	0.306	0.306	0.000	0.000	0.000	0.000
135	A	138	PRO	0	-0.001	-0.020	30.781	-0.046	-0.046	0.000	0.000	0.000	0.000
136	A	139	LEU	0	0.025	0.015	33.392	0.141	0.141	0.000	0.000	0.000	0.000
137	A	140	GLU	-1	-0.779	-0.818	28.142	-10.603	-10.603	0.000	0.000	0.000	0.000
138	A	141	LYS	1	0.849	0.943	29.441	8.719	8.719	0.000	0.000	0.000	0.000
139	A	142	THR	0	0.037	0.000	27.016	-0.024	-0.024	0.000	0.000	0.000	0.000
140	A	143	PRO	0	0.019	-0.007	29.105	0.344	0.344	0.000	0.000	0.000	0.000
141	A	144	GLU	-1	-0.925	-0.964	31.032	-9.565	-9.565	0.000	0.000	0.000	0.000
142	A	145	GLU	-1	-0.737	-0.853	30.134	-9.748	-9.748	0.000	0.000	0.000	0.000
143	A	146	VAL	0	-0.020	0.005	33.813	0.304	0.304	0.000	0.000	0.000	0.000
144	A	147	ARG	1	0.928	0.958	31.586	9.677	9.677	0.000	0.000	0.000	0.000
145	A	148	ALA	0	-0.056	-0.029	36.330	0.238	0.238	0.000	0.000	0.000	0.000
146	A	149	PHE	0	-0.018	-0.009	37.963	0.234	0.234	0.000	0.000	0.000	0.000
147	A	150	PHE	0	0.036	0.000	39.705	0.208	0.208	0.000	0.000	0.000	0.000
148	A	151	ARG	1	0.981	0.994	36.508	8.361	8.361	0.000	0.000	0.000	0.000
149	A	152	GLN	0	-0.006	0.012	40.705	0.270	0.270	0.000	0.000	0.000	0.000
150	A	153	ARG	1	0.888	0.948	42.797	7.280	7.280	0.000	0.000	0.000	0.000
151	A	154	GLY	0	0.002	0.011	46.251	0.150	0.150	0.000	0.000	0.000	0.000
152	A	155	TRP	0	-0.060	-0.026	43.949	0.020	0.020	0.000	0.000	0.000	0.000
153	A	156	ARG	1	0.923	0.957	45.766	6.079	6.079	0.000	0.000	0.000	0.000
154	A	157	LYS	1	0.866	0.932	46.787	5.977	5.977	0.000	0.000	0.000	0.000
155	A	158	VAL	0	0.026	0.021	42.765	0.067	0.067	0.000	0.000	0.000	0.000
156	A	159	VAL	0	-0.010	0.015	44.870	-0.080	-0.080	0.000	0.000	0.000	0.000
157	A	160	ALA	0	0.015	0.004	40.516	-0.049	-0.049	0.000	0.000	0.000	0.000
158	A	161	PHE	0	-0.016	-0.016	42.242	0.114	0.114	0.000	0.000	0.000	0.000
159	A	162	GLN	0	0.045	0.037	36.818	-0.281	-0.281	0.000	0.000	0.000	0.000
160	A	163	THR	0	-0.006	-0.004	39.327	0.172	0.172	0.000	0.000	0.000	0.000
161	A	164	ARG	1	0.822	0.893	37.281	7.510	7.510	0.000	0.000	0.000	0.000
162	A	165	ASN	0	0.014	-0.004	38.414	-0.056	-0.056	0.000	0.000	0.000	0.000
163	A	166	ALA	0	0.062	0.041	41.069	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	167	PRO	0	0.005	0.007	43.460	0.048	0.048	0.000	0.000	0.000	0.000
165	A	168	HIS	0	0.038	0.015	46.579	0.158	0.158	0.000	0.000	0.000	0.000
166	A	169	ARG	1	0.924	0.941	49.847	5.619	5.619	0.000	0.000	0.000	0.000
167	A	170	ALA	0	0.009	0.003	51.559	0.055	0.055	0.000	0.000	0.000	0.000
168	A	171	HIS	0	0.012	0.005	45.264	0.024	0.024	0.000	0.000	0.000	0.000
169	A	172	GLU	-1	-0.715	-0.813	48.727	-5.895	-5.895	0.000	0.000	0.000	0.000
170	A	173	TYR	0	0.002	0.003	50.851	0.046	0.046	0.000	0.000	0.000	0.000
171	A	174	LEU	0	-0.008	-0.008	47.725	0.026	0.026	0.000	0.000	0.000	0.000
172	A	175	ILE	0	0.016	0.012	45.672	-0.030	-0.030	0.000	0.000	0.000	0.000
173	A	176	ARG	1	0.834	0.899	49.219	5.785	5.785	0.000	0.000	0.000	0.000
174	A	177	LEU	0	0.010	0.006	51.982	0.050	0.050	0.000	0.000	0.000	0.000
175	A	178	GLY	0	0.009	-0.011	49.273	0.008	0.008	0.000	0.000	0.000	0.000
176	A	179	LEU	0	-0.020	-0.029	49.918	0.006	0.006	0.000	0.000	0.000	0.000
177	A	180	GLU	-1	-0.899	-0.929	51.915	-5.447	-5.447	0.000	0.000	0.000	0.000
178	A	181	LEU	0	-0.064	-0.014	51.893	0.051	0.051	0.000	0.000	0.000	0.000
179	A	182	ALA	0	-0.039	-0.013	48.507	-0.037	-0.037	0.000	0.000	0.000	0.000
180	A	183	ASP	-1	-0.767	-0.873	48.668	-6.234	-6.234	0.000	0.000	0.000	0.000
181	A	184	GLY	0	0.031	0.014	47.212	0.066	0.066	0.000	0.000	0.000	0.000
182	A	185	VAL	0	-0.059	-0.022	44.984	-0.054	-0.054	0.000	0.000	0.000	0.000
183	A	186	LEU	0	-0.001	0.010	37.900	-0.049	-0.049	0.000	0.000	0.000	0.000
184	A	187	VAL	0	-0.007	-0.002	41.479	-0.018	-0.018	0.000	0.000	0.000	0.000
185	A	188	HIS	0	0.005	0.011	33.742	0.060	0.060	0.000	0.000	0.000	0.000
186	A	189	PRO	0	0.013	-0.004	36.740	-0.084	-0.084	0.000	0.000	0.000	0.000
187	A	190	ILE	0	-0.035	-0.016	32.361	-0.176	-0.176	0.000	0.000	0.000	0.000
188	A	191	LEU	0	-0.042	-0.027	30.833	0.164	0.164	0.000	0.000	0.000	0.000
189	A	192	GLY	0	0.044	0.035	28.488	-0.257	-0.257	0.000	0.000	0.000	0.000
190	A	193	ALA	0	-0.012	-0.003	27.897	0.311	0.311	0.000	0.000	0.000	0.000
191	A	194	LYS	1	0.867	0.934	29.871	8.860	8.860	0.000	0.000	0.000	0.000
192	A	195	LYS	1	0.865	0.933	33.244	7.565	7.565	0.000	0.000	0.000	0.000
193	A	196	PRO	0	0.040	0.003	35.450	0.092	0.092	0.000	0.000	0.000	0.000
194	A	197	ASP	-1	-0.864	-0.906	37.247	-7.450	-7.450	0.000	0.000	0.000	0.000
195	A	198	ASP	-1	-0.773	-0.868	37.861	-7.729	-7.729	0.000	0.000	0.000	0.000
196	A	199	PHE	0	-0.010	-0.023	38.831	-0.084	-0.084	0.000	0.000	0.000	0.000
197	A	200	PRO	0	0.039	0.010	36.298	-0.186	-0.186	0.000	0.000	0.000	0.000
198	A	201	THR	0	0.025	0.002	32.645	0.235	0.235	0.000	0.000	0.000	0.000
199	A	202	GLU	-1	-0.891	-0.927	35.799	-8.239	-8.239	0.000	0.000	0.000	0.000
200	A	203	VAL	0	0.057	0.026	37.454	0.161	0.161	0.000	0.000	0.000	0.000
201	A	204	ILE	0	-0.071	-0.033	37.408	0.196	0.196	0.000	0.000	0.000	0.000
202	A	205	VAL	0	-0.002	-0.004	36.277	0.154	0.154	0.000	0.000	0.000	0.000
203	A	206	GLU	-1	-0.820	-0.906	39.652	-7.187	-7.187	0.000	0.000	0.000	0.000
204	A	207	ALA	0	-0.004	-0.004	42.583	0.191	0.191	0.000	0.000	0.000	0.000
205	A	208	TYR	0	-0.012	-0.027	42.066	0.207	0.207	0.000	0.000	0.000	0.000
206	A	209	GLN	0	-0.005	0.001	39.495	0.161	0.161	0.000	0.000	0.000	0.000
207	A	210	ALA	0	-0.004	-0.004	44.336	0.124	0.124	0.000	0.000	0.000	0.000
208	A	211	LEU	0	-0.050	-0.028	47.316	0.132	0.132	0.000	0.000	0.000	0.000
209	A	212	ILE	0	-0.022	-0.029	44.024	0.114	0.114	0.000	0.000	0.000	0.000
210	A	213	ARG	1	0.841	0.933	46.071	6.579	6.579	0.000	0.000	0.000	0.000
211	A	214	ASP	-1	-0.788	-0.880	49.477	-6.043	-6.043	0.000	0.000	0.000	0.000
212	A	215	PHE	0	-0.019	-0.018	51.881	0.134	0.134	0.000	0.000	0.000	0.000
213	A	216	LEU	0	-0.053	-0.026	48.695	0.070	0.070	0.000	0.000	0.000	0.000
214	A	217	PRO	0	0.038	0.025	51.525	0.002	0.002	0.000	0.000	0.000	0.000
215	A	218	GLN	0	-0.008	-0.002	48.558	-0.188	-0.188	0.000	0.000	0.000	0.000
216	A	219	GLU	-1	-0.888	-0.950	47.633	-6.180	-6.180	0.000	0.000	0.000	0.000
217	A	220	ARG	1	0.781	0.867	48.264	5.970	5.970	0.000	0.000	0.000	0.000
218	A	221	VAL	0	-0.007	-0.003	44.597	-0.038	-0.038	0.000	0.000	0.000	0.000
219	A	222	ALA	0	-0.022	0.004	40.893	-0.067	-0.067	0.000	0.000	0.000	0.000
220	A	223	PHE	0	0.005	-0.002	38.970	-0.061	-0.061	0.000	0.000	0.000	0.000
221	A	224	PHE	0	0.017	-0.004	35.244	-0.119	-0.119	0.000	0.000	0.000	0.000
222	A	225	GLY	0	0.025	-0.004	33.352	0.143	0.143	0.000	0.000	0.000	0.000
223	A	226	LEU	0	-0.030	-0.016	30.624	-0.175	-0.175	0.000	0.000	0.000	0.000
224	A	227	ALA	0	0.026	0.012	27.436	0.089	0.089	0.000	0.000	0.000	0.000
225	A	228	THR	0	0.014	-0.012	27.124	-0.318	-0.318	0.000	0.000	0.000	0.000
226	A	229	PRO	0	-0.014	-0.006	26.593	0.382	0.382	0.000	0.000	0.000	0.000
227	A	230	MET	0	-0.099	-0.015	29.539	0.224	0.224	0.000	0.000	0.000	0.000
228	A	231	ARG	1	0.809	0.880	27.427	10.460	10.460	0.000	0.000	0.000	0.000
229	A	232	TYR	0	-0.033	-0.048	33.335	0.000	0.000	0.000	0.000	0.000	0.000
230	A	233	ALA	0	0.038	0.024	35.551	0.135	0.135	0.000	0.000	0.000	0.000
231	A	234	GLY	0	0.011	0.016	37.542	0.115	0.115	0.000	0.000	0.000	0.000
232	A	235	PRO	0	-0.010	-0.024	40.546	-0.078	-0.078	0.000	0.000	0.000	0.000
233	A	236	LYS	1	0.936	0.956	37.370	8.222	8.222	0.000	0.000	0.000	0.000
234	A	237	GLU	-1	-0.714	-0.851	34.928	-9.036	-9.036	0.000	0.000	0.000	0.000
235	A	238	ALA	0	-0.017	-0.005	37.431	-0.072	-0.072	0.000	0.000	0.000	0.000
236	A	239	VAL	0	0.005	0.006	38.526	0.012	0.012	0.000	0.000	0.000	0.000
237	A	240	PHE	0	0.027	0.030	30.468	0.019	0.019	0.000	0.000	0.000	0.000
238	A	241	HIS	1	0.788	0.873	35.037	8.422	8.422	0.000	0.000	0.000	0.000
239	A	242	ALA	0	0.039	0.033	36.958	-0.011	-0.011	0.000	0.000	0.000	0.000
240	A	243	LEU	0	0.016	-0.001	35.271	0.006	0.006	0.000	0.000	0.000	0.000
241	A	244	VAL	0	0.000	0.008	31.863	-0.067	-0.067	0.000	0.000	0.000	0.000
242	A	245	ARG	1	0.784	0.863	34.258	8.466	8.466	0.000	0.000	0.000	0.000
243	A	246	LYS	1	0.888	0.955	37.175	8.105	8.105	0.000	0.000	0.000	0.000
244	A	247	ASN	0	-0.050	-0.027	32.406	0.212	0.212	0.000	0.000	0.000	0.000
245	A	248	PHE	0	-0.041	-0.028	30.949	-0.127	-0.127	0.000	0.000	0.000	0.000
246	A	249	GLY	0	-0.016	-0.005	35.554	0.088	0.088	0.000	0.000	0.000	0.000
247	A	250	ALA	0	-0.046	-0.009	38.952	0.204	0.204	0.000	0.000	0.000	0.000
248	A	251	THR	0	0.041	-0.003	41.418	-0.069	-0.069	0.000	0.000	0.000	0.000
249	A	252	HIS	0	0.013	0.028	44.409	0.019	0.019	0.000	0.000	0.000	0.000
250	A	253	PHE	0	0.020	0.002	40.049	-0.173	-0.173	0.000	0.000	0.000	0.000
251	A	254	LEU	0	0.007	0.013	44.277	0.134	0.134	0.000	0.000	0.000	0.000
252	A	255	VAL	0	-0.066	-0.029	44.246	-0.171	-0.171	0.000	0.000	0.000	0.000
253	A	256	GLY	0	0.059	0.032	46.499	0.159	0.159	0.000	0.000	0.000	0.000
254	A	257	ARG	1	0.907	0.950	48.055	6.178	6.178	0.000	0.000	0.000	0.000
255	A	258	ASP	-1	-0.902	-0.962	45.449	-7.044	-7.044	0.000	0.000	0.000	0.000
256	A	259	HIS	0	0.031	0.028	40.900	-0.338	-0.338	0.000	0.000	0.000	0.000
257	A	260	ALA	0	-0.028	-0.014	38.784	-0.088	-0.088	0.000	0.000	0.000	0.000
258	A	261	GLY	0	0.077	0.049	39.982	-0.189	-0.189	0.000	0.000	0.000	0.000
259	A	262	VAL	0	-0.011	-0.016	39.001	-0.112	-0.112	0.000	0.000	0.000	0.000
260	A	263	GLY	0	-0.027	0.002	42.159	0.060	0.060	0.000	0.000	0.000	0.000
261	A	264	ASP	-1	-0.905	-0.968	45.441	-6.345	-6.345	0.000	0.000	0.000	0.000
262	A	265	PHE	0	-0.031	-0.004	41.983	0.077	0.077	0.000	0.000	0.000	0.000
263	A	266	TYR	0	-0.037	-0.025	39.865	-0.033	-0.033	0.000	0.000	0.000	0.000
264	A	267	ASP	-1	-0.769	-0.868	46.278	-6.207	-6.207	0.000	0.000	0.000	0.000
265	A	268	PRO	0	-0.014	-0.018	48.717	-0.093	-0.093	0.000	0.000	0.000	0.000
266	A	269	TYR	0	0.009	-0.020	49.879	-0.070	-0.070	0.000	0.000	0.000	0.000
267	A	270	ALA	0	0.026	0.011	46.861	0.019	0.019	0.000	0.000	0.000	0.000
268	A	271	ALA	0	-0.005	-0.011	44.715	-0.064	-0.064	0.000	0.000	0.000	0.000
269	A	272	HIS	0	-0.043	-0.029	46.004	0.031	0.031	0.000	0.000	0.000	0.000
270	A	273	ARG	1	0.897	0.929	49.012	6.208	6.208	0.000	0.000	0.000	0.000
271	A	274	ILE	0	-0.077	-0.027	41.761	0.034	0.034	0.000	0.000	0.000	0.000
272	A	275	PHE	0	0.042	0.007	42.421	-0.050	-0.050	0.000	0.000	0.000	0.000
273	A	276	ASP	-1	-0.832	-0.894	46.405	-6.237	-6.237	0.000	0.000	0.000	0.000
274	A	277	ARG	1	0.888	0.951	45.977	6.851	6.851	0.000	0.000	0.000	0.000
275	A	278	LEU	0	-0.019	-0.004	41.808	-0.173	-0.173	0.000	0.000	0.000	0.000
276	A	279	PRO	0	0.034	0.020	43.217	0.144	0.144	0.000	0.000	0.000	0.000
277	A	280	PRO	0	0.029	0.009	44.689	-0.096	-0.096	0.000	0.000	0.000	0.000
278	A	281	LEU	0	0.036	0.025	40.699	-0.120	-0.120	0.000	0.000	0.000	0.000
279	A	282	GLY	0	-0.001	0.008	41.297	-0.215	-0.215	0.000	0.000	0.000	0.000
280	A	283	ILE	0	-0.036	-0.026	40.625	-0.117	-0.117	0.000	0.000	0.000	0.000
281	A	284	GLU	-1	-0.921	-0.944	43.550	-6.438	-6.438	0.000	0.000	0.000	0.000
282	A	285	ILE	0	-0.047	-0.030	43.619	-0.045	-0.045	0.000	0.000	0.000	0.000
283	A	286	VAL	0	0.021	0.007	47.241	0.165	0.165	0.000	0.000	0.000	0.000
284	A	287	LYS	1	0.824	0.899	49.053	6.228	6.228	0.000	0.000	0.000	0.000
285	A	288	VAL	0	-0.004	-0.005	50.235	0.146	0.146	0.000	0.000	0.000	0.000
286	A	289	GLY	0	-0.001	0.001	51.479	-0.087	-0.087	0.000	0.000	0.000	0.000
287	A	290	ALA	0	-0.014	-0.015	52.948	-0.090	-0.090	0.000	0.000	0.000	0.000
288	A	291	VAL	0	-0.013	-0.008	53.148	0.102	0.102	0.000	0.000	0.000	0.000
289	A	292	PHE	0	-0.032	-0.028	54.664	-0.084	-0.084	0.000	0.000	0.000	0.000
290	A	293	HIS	0	0.084	0.044	57.258	-0.019	-0.019	0.000	0.000	0.000	0.000
291	A	294	CYS	0	-0.054	-0.018	60.041	0.046	0.046	0.000	0.000	0.000	0.000
292	A	295	PRO	0	0.030	0.015	63.576	0.026	0.026	0.000	0.000	0.000	0.000
293	A	296	LEU	0	0.011	0.004	66.582	0.041	0.041	0.000	0.000	0.000	0.000
294	A	297	CYS	0	-0.056	-0.035	64.475	0.030	0.030	0.000	0.000	0.000	0.000
295	A	298	GLY	0	0.034	0.038	66.165	-0.006	-0.006	0.000	0.000	0.000	0.000
296	A	299	GLY	0	-0.006	-0.008	62.514	-0.025	-0.025	0.000	0.000	0.000	0.000
297	A	300	ILE	0	-0.069	-0.024	55.872	-0.006	-0.006	0.000	0.000	0.000	0.000
298	A	301	ALA	0	0.012	0.018	59.264	0.029	0.029	0.000	0.000	0.000	0.000
299	A	302	SER	0	0.035	0.004	56.652	-0.120	-0.120	0.000	0.000	0.000	0.000
300	A	303	GLU	-1	-0.850	-0.923	57.653	-5.405	-5.405	0.000	0.000	0.000	0.000
301	A	304	ARG	1	0.902	0.950	57.253	5.432	5.432	0.000	0.000	0.000	0.000
302	A	305	THR	0	0.034	0.025	60.051	0.024	0.024	0.000	0.000	0.000	0.000
303	A	306	CYS	0	-0.039	0.014	62.191	0.082	0.082	0.000	0.000	0.000	0.000
304	A	307	PRO	0	0.043	0.014	63.853	-0.044	-0.044	0.000	0.000	0.000	0.000
305	A	308	GLU	-1	-0.751	-0.832	64.454	-5.008	-5.008	0.000	0.000	0.000	0.000
306	A	309	GLY	0	0.033	0.009	66.522	-0.010	-0.010	0.000	0.000	0.000	0.000
307	A	310	HIS	0	0.076	0.011	66.183	-0.018	-0.018	0.000	0.000	0.000	0.000
308	A	311	ARG	1	0.800	0.865	60.441	5.092	5.092	0.000	0.000	0.000	0.000
309	A	312	GLU	-1	-0.860	-0.925	64.597	-4.566	-4.566	0.000	0.000	0.000	0.000
310	A	313	LYS	1	0.877	0.931	66.468	4.499	4.499	0.000	0.000	0.000	0.000
311	A	314	ARG	1	0.822	0.929	60.842	5.090	5.090	0.000	0.000	0.000	0.000
312	A	315	THR	0	0.008	0.008	58.602	-0.014	-0.014	0.000	0.000	0.000	0.000
313	A	316	ALA	0	-0.011	-0.013	55.598	-0.068	-0.068	0.000	0.000	0.000	0.000
314	A	317	ILE	0	0.022	0.026	51.740	-0.004	-0.004	0.000	0.000	0.000	0.000
315	A	318	SER	0	0.001	-0.008	49.579	-0.068	-0.068	0.000	0.000	0.000	0.000
316	A	319	MET	0	0.032	0.023	44.967	0.106	0.106	0.000	0.000	0.000	0.000
317	A	320	THR	0	0.030	0.019	47.139	-0.054	-0.054	0.000	0.000	0.000	0.000
318	A	321	LYS	1	0.913	0.958	48.043	5.686	5.686	0.000	0.000	0.000	0.000
319	A	322	VAL	0	0.004	0.005	48.997	0.067	0.067	0.000	0.000	0.000	0.000
320	A	323	ARG	1	0.875	0.927	41.835	7.365	7.365	0.000	0.000	0.000	0.000
321	A	324	ALA	0	-0.021	0.007	48.093	-0.016	-0.016	0.000	0.000	0.000	0.000
322	A	325	LEU	0	0.018	-0.005	50.553	0.048	0.048	0.000	0.000	0.000	0.000
323	A	326	LEU	0	-0.023	-0.011	48.336	0.046	0.046	0.000	0.000	0.000	0.000
324	A	327	ARG	1	0.893	0.940	44.176	6.869	6.869	0.000	0.000	0.000	0.000
325	A	328	GLU	-1	-0.854	-0.903	49.889	-5.555	-5.555	0.000	0.000	0.000	0.000
326	A	329	GLY	0	0.005	0.009	52.726	0.117	0.117	0.000	0.000	0.000	0.000
327	A	330	LYS	1	0.792	0.894	54.307	5.538	5.538	0.000	0.000	0.000	0.000
328	A	331	ALA	0	0.008	-0.006	54.499	-0.117	-0.117	0.000	0.000	0.000	0.000
329	A	332	PRO	0	-0.031	-0.026	51.971	0.075	0.075	0.000	0.000	0.000	0.000
330	A	333	PRO	0	0.031	0.022	55.192	0.003	0.003	0.000	0.000	0.000	0.000
331	A	334	SER	0	0.076	0.039	56.780	-0.120	-0.120	0.000	0.000	0.000	0.000
332	A	335	GLU	-1	-0.908	-0.955	57.739	-5.254	-5.254	0.000	0.000	0.000	0.000
333	A	336	LEU	0	-0.072	-0.038	53.836	-0.072	-0.072	0.000	0.000	0.000	0.000
334	A	337	VAL	0	-0.026	-0.033	50.759	-0.147	-0.147	0.000	0.000	0.000	0.000
335	A	338	ARG	1	0.888	0.937	52.550	5.857	5.857	0.000	0.000	0.000	0.000
336	A	339	PRO	0	0.035	0.016	53.212	-0.120	-0.120	0.000	0.000	0.000	0.000
337	A	340	GLU	-1	-0.829	-0.928	53.561	-5.693	-5.693	0.000	0.000	0.000	0.000
338	A	341	LEU	0	-0.004	-0.006	48.082	-0.109	-0.109	0.000	0.000	0.000	0.000
339	A	342	LEU	0	-0.025	0.002	49.100	-0.141	-0.141	0.000	0.000	0.000	0.000
340	A	343	PRO	0	-0.060	-0.040	50.055	-0.078	-0.078	0.000	0.000	0.000	0.000
341	A	344	ILE	0	-0.005	0.013	44.369	-0.078	-0.078	0.000	0.000	0.000	0.000
342	A	345	LEU	0	-0.016	-0.017	45.267	-0.134	-0.134	0.000	0.000	0.000	0.000
343	A	346	ARG	1	0.955	0.961	46.120	5.892	5.892	0.000	0.000	0.000	0.000
344	A	347	ARG	1	0.875	0.951	43.019	6.886	6.886	0.000	0.000	0.000	0.000
345	A	348	GLY	0	0.030	0.024	41.593	-0.169	-0.169	0.000	0.000	0.000	0.000
346	A	349	VAL	-1	-0.894	-0.930	42.196	-7.226	-7.226	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:THR)