FMO DATABASE

FMODB ID: Y98M2

Calculation Name: 1UR3-M-Xray547

Preferred Name:

Target Type:

Ligand Name: sulfate ion

Ligand 3-letter code: SO4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1UR3

Chain ID: M

ChEMBL ID:

UniProt ID: P76187

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	297
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4434319.002862
FMO2-HF: Nuclear repulsion	4316975.379959
FMO2-HF: Total energy	-117343.622903
FMO2-MP2: Total energy	-117686.916578

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:1:LEU)

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

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.
-172.152	-165.599	6.467	-5.054	-7.966	-0.049

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.795 / q_NPA : 0.894

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	GLN	0	-0.077	-0.031	3.312	-0.703	1.166	0.128	-0.911	-1.086	-0.004
43	A	43	ASP	-1	-0.833	-0.891	4.009	-36.584	-36.312	0.002	-0.082	-0.192	0.000
44	A	44	LEU	0	-0.064	-0.028	2.805	-9.378	-7.315	1.093	-1.204	-1.952	-0.014
45	A	45	GLY	0	-0.008	-0.007	2.232	-24.741	-21.763	5.137	-3.745	-4.369	-0.031
46	A	46	VAL	0	-0.039	-0.016	3.163	4.875	4.197	0.108	0.894	-0.324	0.000
273	A	273	VAL	0	0.034	0.017	4.628	0.232	0.281	-0.001	-0.006	-0.043	0.000
4	A	4	ARG	1	0.793	0.871	5.376	33.180	33.180	0.000	0.000	0.000	0.000
5	A	5	ILE	0	-0.021	-0.018	7.474	1.632	1.632	0.000	0.000	0.000	0.000
6	A	6	THR	0	0.025	0.026	11.272	0.234	0.234	0.000	0.000	0.000	0.000
7	A	7	ILE	0	-0.019	0.001	14.295	0.494	0.494	0.000	0.000	0.000	0.000
8	A	8	ALA	0	0.043	0.018	16.478	0.775	0.775	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.051	-0.019	19.684	-0.363	-0.363	0.000	0.000	0.000	0.000
10	A	10	GLN	0	-0.004	0.001	21.799	-0.158	-0.158	0.000	0.000	0.000	0.000
11	A	11	GLY	0	-0.003	0.016	19.257	0.222	0.222	0.000	0.000	0.000	0.000
12	A	12	PRO	0	-0.009	0.003	15.022	-0.192	-0.192	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.875	-0.936	9.554	-26.515	-26.515	0.000	0.000	0.000	0.000
14	A	14	PHE	0	0.010	-0.008	10.782	0.722	0.722	0.000	0.000	0.000	0.000
15	A	15	SER	0	0.002	-0.010	6.379	-1.194	-1.194	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.797	0.893	7.387	27.465	27.465	0.000	0.000	0.000	0.000
17	A	17	PHE	0	0.029	0.012	8.199	2.479	2.479	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.017	0.022	9.082	-1.470	-1.470	0.000	0.000	0.000	0.000
19	A	19	MET	0	-0.026	-0.008	11.155	0.725	0.725	0.000	0.000	0.000	0.000
20	A	20	GLY	0	0.035	0.019	13.451	0.890	0.890	0.000	0.000	0.000	0.000
21	A	21	TYR	0	0.018	0.000	14.404	-0.222	-0.222	0.000	0.000	0.000	0.000
22	A	22	TRP	0	-0.013	-0.005	19.235	0.636	0.636	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.890	0.923	21.677	12.723	12.723	0.000	0.000	0.000	0.000
24	A	24	LEU	0	0.006	0.010	19.455	-0.011	-0.011	0.000	0.000	0.000	0.000
25	A	25	MET	0	0.012	0.000	22.114	0.189	0.189	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.834	-0.909	24.623	-11.553	-11.553	0.000	0.000	0.000	0.000
27	A	27	TRP	0	-0.070	-0.036	17.591	-0.087	-0.087	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.058	-0.021	23.326	0.178	0.178	0.000	0.000	0.000	0.000
29	A	29	MET	0	-0.020	0.020	17.742	-0.046	-0.046	0.000	0.000	0.000	0.000
30	A	30	SER	0	-0.002	-0.025	22.931	0.238	0.238	0.000	0.000	0.000	0.000
31	A	31	ALA	0	0.091	0.032	21.647	-0.562	-0.562	0.000	0.000	0.000	0.000
32	A	32	ARG	1	1.018	0.996	20.223	12.154	12.154	0.000	0.000	0.000	0.000
33	A	33	GLN	0	-0.006	0.027	19.016	-0.247	-0.247	0.000	0.000	0.000	0.000
34	A	34	LEU	0	0.012	0.016	16.652	-0.917	-0.917	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.012	0.011	15.786	-0.868	-0.868	0.000	0.000	0.000	0.000
36	A	36	SER	0	0.000	0.002	14.178	-0.911	-0.911	0.000	0.000	0.000	0.000
37	A	37	PHE	0	0.016	-0.001	12.641	-1.415	-1.415	0.000	0.000	0.000	0.000
38	A	38	ILE	0	-0.031	-0.026	11.738	-1.585	-1.585	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.900	-0.951	9.946	-21.719	-21.719	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.870	-0.950	8.178	-24.575	-24.575	0.000	0.000	0.000	0.000
41	A	41	HIS	1	0.831	0.902	6.990	21.966	21.966	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.064	-0.020	6.055	-3.731	-3.731	0.000	0.000	0.000	0.000
47	A	47	THR	0	0.015	-0.026	5.349	1.693	1.693	0.000	0.000	0.000	0.000
48	A	48	THR	0	-0.022	-0.009	8.124	2.422	2.422	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.049	-0.023	11.179	-0.562	-0.562	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.758	-0.864	14.241	-14.514	-14.514	0.000	0.000	0.000	0.000
51	A	51	HIS	0	0.015	0.010	17.480	0.634	0.634	0.000	0.000	0.000	0.000
52	A	52	ALA	0	-0.031	-0.030	21.054	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.755	-0.894	24.631	-9.963	-9.963	0.000	0.000	0.000	0.000
54	A	54	ILE	0	-0.024	-0.004	28.315	0.035	0.035	0.000	0.000	0.000	0.000
55	A	55	TYR	0	-0.040	-0.007	21.707	-0.025	-0.025	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.070	0.015	26.694	0.021	0.021	0.000	0.000	0.000	0.000
57	A	57	GLY	0	-0.024	-0.006	28.074	0.284	0.284	0.000	0.000	0.000	0.000
58	A	58	TYR	0	0.002	-0.007	29.416	0.358	0.358	0.000	0.000	0.000	0.000
59	A	59	GLN	0	-0.025	-0.007	28.282	0.172	0.172	0.000	0.000	0.000	0.000
60	A	60	CYS	0	-0.097	-0.038	22.844	-0.068	-0.068	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.744	-0.844	22.828	-12.216	-12.216	0.000	0.000	0.000	0.000
62	A	62	ALA	0	0.076	0.037	23.363	-0.276	-0.276	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.007	-0.001	23.726	-0.073	-0.073	0.000	0.000	0.000	0.000
64	A	64	PHE	0	0.017	-0.008	15.250	-0.347	-0.347	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.090	0.055	20.280	-0.433	-0.433	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.932	-0.952	22.749	-10.701	-10.701	0.000	0.000	0.000	0.000
67	A	67	ALA	0	-0.034	-0.023	18.396	0.028	0.028	0.000	0.000	0.000	0.000
68	A	68	LEU	0	0.018	-0.006	16.951	-0.279	-0.279	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.802	0.886	19.675	11.258	11.258	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.080	-0.030	20.904	0.290	0.290	0.000	0.000	0.000	0.000
71	A	71	ALA	0	-0.019	-0.003	16.715	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	72	PRO	0	0.057	0.036	17.366	-0.713	-0.713	0.000	0.000	0.000	0.000
73	A	73	HIS	0	-0.008	-0.008	14.262	0.533	0.533	0.000	0.000	0.000	0.000
74	A	74	LEU	0	0.013	-0.001	11.964	-1.106	-1.106	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.813	0.895	12.870	15.184	15.184	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.947	-0.979	12.851	-18.461	-18.461	0.000	0.000	0.000	0.000
77	A	77	ARG	1	0.821	0.898	6.479	26.822	26.822	0.000	0.000	0.000	0.000
78	A	78	MET	0	-0.020	-0.008	8.679	-1.960	-1.960	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.741	-0.804	9.688	-25.136	-25.136	0.000	0.000	0.000	0.000
80	A	80	ILE	0	-0.017	-0.019	13.142	-0.340	-0.340	0.000	0.000	0.000	0.000
81	A	81	VAL	0	0.003	-0.001	15.998	0.678	0.678	0.000	0.000	0.000	0.000
82	A	82	SER	0	0.018	-0.008	18.653	0.007	0.007	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.768	0.865	20.814	14.010	14.010	0.000	0.000	0.000	0.000
84	A	84	CYS	0	-0.023	0.007	25.231	0.245	0.245	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.084	0.039	29.026	-0.088	-0.088	0.000	0.000	0.000	0.000
86	A	86	ILE	0	-0.081	-0.035	29.940	0.193	0.193	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.027	0.027	33.077	-0.151	-0.151	0.000	0.000	0.000	0.000
88	A	88	THR	0	0.014	-0.005	32.869	0.199	0.199	0.000	0.000	0.000	0.000
89	A	89	THR	0	0.015	0.005	35.890	-0.049	-0.049	0.000	0.000	0.000	0.000
90	A	90	ALA	0	-0.064	-0.024	34.788	0.100	0.100	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.892	0.954	33.245	8.732	8.732	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.918	-0.954	38.855	-7.071	-7.071	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.895	-0.955	39.234	-7.763	-7.763	0.000	0.000	0.000	0.000
94	A	94	ASN	0	-0.066	-0.027	37.095	0.213	0.213	0.000	0.000	0.000	0.000
95	A	95	VAL	0	0.017	-0.002	41.140	-0.072	-0.072	0.000	0.000	0.000	0.000
96	A	96	ILE	0	-0.012	-0.003	42.137	0.055	0.055	0.000	0.000	0.000	0.000
97	A	97	GLY	0	-0.010	0.005	38.394	-0.115	-0.115	0.000	0.000	0.000	0.000
98	A	98	HIS	0	-0.053	-0.035	38.144	0.112	0.112	0.000	0.000	0.000	0.000
99	A	99	TYR	0	-0.024	-0.019	33.881	-0.386	-0.386	0.000	0.000	0.000	0.000
100	A	100	ILE	0	0.023	0.023	35.720	0.223	0.223	0.000	0.000	0.000	0.000
101	A	101	THR	0	-0.061	-0.053	33.750	-0.287	-0.287	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.814	-0.903	35.895	-7.898	-7.898	0.000	0.000	0.000	0.000
103	A	103	ARG	1	0.794	0.870	36.748	7.780	7.780	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.862	-0.947	35.900	-7.958	-7.958	0.000	0.000	0.000	0.000
105	A	105	HIS	0	-0.034	-0.005	33.283	0.098	0.098	0.000	0.000	0.000	0.000
106	A	106	ILE	0	0.018	0.012	30.733	-0.312	-0.312	0.000	0.000	0.000	0.000
107	A	107	ILE	0	-0.010	0.002	31.286	-0.331	-0.331	0.000	0.000	0.000	0.000
108	A	108	LYS	1	0.968	0.989	31.883	7.936	7.936	0.000	0.000	0.000	0.000
109	A	109	SER	0	-0.045	-0.037	30.651	-0.067	-0.067	0.000	0.000	0.000	0.000
110	A	110	ALA	0	0.031	0.019	27.536	-0.307	-0.307	0.000	0.000	0.000	0.000
111	A	111	GLU	-1	-0.873	-0.935	27.448	-9.390	-9.390	0.000	0.000	0.000	0.000
112	A	112	GLN	0	-0.054	-0.019	29.514	-0.029	-0.029	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.002	-0.018	24.451	-0.071	-0.071	0.000	0.000	0.000	0.000
114	A	114	LEU	0	-0.069	-0.015	23.836	-0.357	-0.357	0.000	0.000	0.000	0.000
115	A	115	ILE	0	-0.012	0.000	25.385	-0.128	-0.128	0.000	0.000	0.000	0.000
116	A	116	ASN	0	-0.056	-0.032	26.317	0.095	0.095	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.029	-0.022	20.377	-0.274	-0.274	0.000	0.000	0.000	0.000
118	A	118	ALA	0	-0.044	-0.012	21.727	-0.469	-0.469	0.000	0.000	0.000	0.000
119	A	119	THR	0	-0.058	-0.035	19.831	-0.594	-0.594	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.867	-0.914	21.968	-12.213	-12.213	0.000	0.000	0.000	0.000
121	A	121	HIS	0	-0.061	-0.065	18.697	-0.219	-0.219	0.000	0.000	0.000	0.000
122	A	122	LEU	0	0.015	0.016	20.259	-0.623	-0.623	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.816	-0.902	16.030	-16.483	-16.483	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.060	-0.038	18.406	0.286	0.286	0.000	0.000	0.000	0.000
125	A	125	LEU	0	0.022	0.019	20.505	-0.061	-0.061	0.000	0.000	0.000	0.000
126	A	126	LEU	0	-0.059	-0.026	21.063	0.169	0.169	0.000	0.000	0.000	0.000
127	A	127	ILE	0	0.036	0.021	25.048	0.225	0.225	0.000	0.000	0.000	0.000
128	A	128	HIS	0	-0.005	-0.019	26.161	-0.292	-0.292	0.000	0.000	0.000	0.000
129	A	129	ARG	1	0.952	0.968	27.993	10.171	10.171	0.000	0.000	0.000	0.000
130	A	130	PRO	0	-0.052	0.005	30.689	0.127	0.127	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.758	-0.887	33.219	-8.042	-8.042	0.000	0.000	0.000	0.000
132	A	132	PRO	0	-0.082	-0.053	36.528	0.048	0.048	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.027	-0.014	39.865	0.205	0.205	0.000	0.000	0.000	0.000
134	A	134	MET	0	-0.028	0.003	34.401	-0.110	-0.110	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.804	-0.883	38.205	-7.572	-7.572	0.000	0.000	0.000	0.000
136	A	136	ALA	0	-0.019	-0.027	36.193	-0.208	-0.208	0.000	0.000	0.000	0.000
137	A	137	ASP	-1	-0.850	-0.929	36.180	-7.966	-7.966	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.846	-0.917	37.843	-7.858	-7.858	0.000	0.000	0.000	0.000
139	A	139	VAL	0	0.013	-0.002	32.269	-0.179	-0.179	0.000	0.000	0.000	0.000
140	A	140	ALA	0	0.009	0.001	33.201	-0.271	-0.271	0.000	0.000	0.000	0.000
141	A	141	ASP	-1	-0.929	-0.928	34.111	-8.141	-8.141	0.000	0.000	0.000	0.000
142	A	142	ALA	0	0.043	0.021	33.517	-0.094	-0.094	0.000	0.000	0.000	0.000
143	A	143	PHE	0	0.012	-0.014	28.301	-0.242	-0.242	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.884	0.933	30.179	8.470	8.470	0.000	0.000	0.000	0.000
145	A	145	HIS	0	0.021	0.016	32.164	0.029	0.029	0.000	0.000	0.000	0.000
146	A	146	LEU	0	0.004	-0.005	28.145	-0.068	-0.068	0.000	0.000	0.000	0.000
147	A	147	HIS	0	-0.031	0.003	25.306	0.060	0.060	0.000	0.000	0.000	0.000
148	A	148	GLN	0	-0.038	-0.015	28.381	-0.070	-0.070	0.000	0.000	0.000	0.000
149	A	149	SER	0	-0.033	-0.022	30.311	-0.018	-0.018	0.000	0.000	0.000	0.000
150	A	150	GLY	0	-0.019	-0.011	26.129	-0.072	-0.072	0.000	0.000	0.000	0.000
151	A	151	LYS	1	0.855	0.913	24.468	9.169	9.169	0.000	0.000	0.000	0.000
152	A	152	VAL	0	0.008	0.008	23.399	-0.394	-0.394	0.000	0.000	0.000	0.000
153	A	153	ARG	1	0.882	0.965	18.823	13.923	13.923	0.000	0.000	0.000	0.000
154	A	154	HIS	0	0.019	0.016	18.884	0.304	0.304	0.000	0.000	0.000	0.000
155	A	155	PHE	0	0.058	0.020	22.403	0.014	0.014	0.000	0.000	0.000	0.000
156	A	156	GLY	0	0.027	-0.002	23.466	-0.341	-0.341	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.044	-0.003	24.491	0.422	0.422	0.000	0.000	0.000	0.000
158	A	158	SER	0	0.003	-0.011	24.256	-0.676	-0.676	0.000	0.000	0.000	0.000
159	A	159	ASN	0	-0.040	-0.034	25.758	0.333	0.333	0.000	0.000	0.000	0.000
160	A	160	PHE	0	0.033	0.020	27.902	0.439	0.439	0.000	0.000	0.000	0.000
161	A	161	THR	0	0.044	0.020	29.233	-0.198	-0.198	0.000	0.000	0.000	0.000
162	A	162	PRO	0	0.045	0.013	30.800	0.056	0.056	0.000	0.000	0.000	0.000
163	A	163	ALA	0	0.024	0.007	32.080	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	164	GLN	0	0.074	0.048	32.873	-0.134	-0.134	0.000	0.000	0.000	0.000
165	A	165	PHE	0	0.022	0.013	25.329	0.030	0.030	0.000	0.000	0.000	0.000
166	A	166	ALA	0	-0.011	-0.012	30.840	-0.035	-0.035	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.005	0.006	33.241	0.092	0.092	0.000	0.000	0.000	0.000
168	A	168	LEU	0	0.058	0.036	30.038	0.119	0.119	0.000	0.000	0.000	0.000
169	A	169	GLN	0	0.013	0.000	28.338	-0.367	-0.367	0.000	0.000	0.000	0.000
170	A	170	SER	0	-0.113	-0.063	31.756	0.124	0.124	0.000	0.000	0.000	0.000
171	A	171	ARG	1	0.851	0.922	34.291	8.260	8.260	0.000	0.000	0.000	0.000
172	A	172	LEU	0	-0.031	-0.002	29.004	0.037	0.037	0.000	0.000	0.000	0.000
173	A	173	PRO	0	-0.053	-0.015	31.253	0.003	0.003	0.000	0.000	0.000	0.000
174	A	174	PHE	0	0.027	0.003	26.536	-0.139	-0.139	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.026	-0.019	24.476	0.152	0.152	0.000	0.000	0.000	0.000
176	A	176	LEU	0	-0.025	0.002	24.796	-0.336	-0.336	0.000	0.000	0.000	0.000
177	A	177	ALA	0	0.018	-0.013	19.932	-0.233	-0.233	0.000	0.000	0.000	0.000
178	A	178	THR	0	0.017	-0.033	19.246	-0.637	-0.637	0.000	0.000	0.000	0.000
179	A	179	ASN	0	-0.015	-0.019	21.329	0.654	0.654	0.000	0.000	0.000	0.000
180	A	180	GLN	0	-0.029	-0.028	19.960	-0.356	-0.356	0.000	0.000	0.000	0.000
181	A	181	VAL	0	-0.027	0.000	21.811	0.731	0.731	0.000	0.000	0.000	0.000
182	A	182	GLU	-1	-0.931	-0.951	22.247	-12.467	-12.467	0.000	0.000	0.000	0.000
183	A	183	ILE	0	-0.013	-0.020	20.728	0.286	0.286	0.000	0.000	0.000	0.000
184	A	184	SER	0	-0.013	-0.017	21.848	-0.600	-0.600	0.000	0.000	0.000	0.000
185	A	185	PRO	0	0.013	0.006	22.706	0.390	0.390	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.040	0.033	25.943	0.421	0.421	0.000	0.000	0.000	0.000
187	A	187	HIS	0	-0.013	0.000	26.928	0.636	0.636	0.000	0.000	0.000	0.000
188	A	188	GLN	0	-0.010	-0.027	26.865	-0.442	-0.442	0.000	0.000	0.000	0.000
189	A	189	PRO	0	0.023	0.025	28.742	0.038	0.038	0.000	0.000	0.000	0.000
190	A	190	LEU	0	0.054	0.014	26.031	0.090	0.090	0.000	0.000	0.000	0.000
191	A	191	LEU	0	-0.091	-0.046	25.183	-0.276	-0.276	0.000	0.000	0.000	0.000
192	A	192	LEU	0	-0.027	-0.012	28.515	0.137	0.137	0.000	0.000	0.000	0.000
193	A	193	ASP	-1	-0.847	-0.889	30.931	-10.105	-10.105	0.000	0.000	0.000	0.000
194	A	194	GLY	0	0.040	0.024	31.292	0.193	0.193	0.000	0.000	0.000	0.000
195	A	195	THR	0	-0.072	-0.074	26.415	-0.175	-0.175	0.000	0.000	0.000	0.000
196	A	196	LEU	0	-0.031	-0.020	22.904	-0.496	-0.496	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.860	-0.924	25.340	-11.360	-11.360	0.000	0.000	0.000	0.000
198	A	198	GLN	0	-0.014	-0.014	27.635	-0.272	-0.272	0.000	0.000	0.000	0.000
199	A	199	LEU	0	-0.016	0.000	22.875	-0.095	-0.095	0.000	0.000	0.000	0.000
200	A	200	GLN	0	0.044	0.006	23.032	-0.467	-0.467	0.000	0.000	0.000	0.000
201	A	201	GLN	0	-0.091	-0.039	24.140	-0.151	-0.151	0.000	0.000	0.000	0.000
202	A	202	LEU	0	-0.041	-0.026	26.029	0.082	0.082	0.000	0.000	0.000	0.000
203	A	203	ARG	1	0.882	0.940	21.433	12.616	12.616	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.011	0.020	20.655	-0.622	-0.622	0.000	0.000	0.000	0.000
205	A	205	ARG	1	0.916	0.964	16.015	17.615	17.615	0.000	0.000	0.000	0.000
206	A	206	PRO	0	-0.018	0.020	18.659	-0.029	-0.029	0.000	0.000	0.000	0.000
207	A	207	MET	0	0.018	0.024	15.858	-0.814	-0.814	0.000	0.000	0.000	0.000
208	A	208	ALA	0	0.023	0.007	17.099	1.071	1.071	0.000	0.000	0.000	0.000
209	A	209	TRP	0	0.004	0.008	17.902	-0.871	-0.871	0.000	0.000	0.000	0.000
210	A	210	SER	0	0.059	0.021	19.642	0.308	0.308	0.000	0.000	0.000	0.000
211	A	211	CYS	0	-0.029	-0.008	21.128	-0.434	-0.434	0.000	0.000	0.000	0.000
212	A	212	LEU	0	0.033	0.010	18.115	0.457	0.457	0.000	0.000	0.000	0.000
213	A	213	GLY	0	-0.008	-0.011	21.204	0.430	0.430	0.000	0.000	0.000	0.000
214	A	214	GLY	0	-0.033	-0.018	22.468	0.346	0.346	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.003	0.005	25.330	0.432	0.432	0.000	0.000	0.000	0.000
216	A	216	ARG	1	0.845	0.914	26.789	10.562	10.562	0.000	0.000	0.000	0.000
217	A	217	LEU	0	0.020	0.005	26.090	-0.051	-0.051	0.000	0.000	0.000	0.000
218	A	218	PHE	0	-0.018	-0.029	26.812	-0.048	-0.048	0.000	0.000	0.000	0.000
219	A	219	ASN	0	-0.061	-0.025	31.832	0.526	0.526	0.000	0.000	0.000	0.000
220	A	220	ASP	-1	-0.842	-0.921	32.593	-9.304	-9.304	0.000	0.000	0.000	0.000
221	A	221	ASP	-1	-0.832	-0.920	33.885	-9.005	-9.005	0.000	0.000	0.000	0.000
222	A	222	TYR	0	-0.043	-0.003	34.592	0.188	0.188	0.000	0.000	0.000	0.000
223	A	223	PHE	0	0.012	-0.004	30.562	-0.090	-0.090	0.000	0.000	0.000	0.000
224	A	224	GLN	0	-0.004	0.008	31.271	-0.412	-0.412	0.000	0.000	0.000	0.000
225	A	225	PRO	0	0.026	0.008	32.095	-0.236	-0.236	0.000	0.000	0.000	0.000
226	A	226	LEU	0	-0.004	-0.005	26.261	-0.291	-0.291	0.000	0.000	0.000	0.000
227	A	227	ARG	0	-0.006	0.009	27.731	-0.678	-0.678	0.000	0.000	0.000	0.000
228	A	228	ASP	-1	-0.896	-0.947	27.745	-10.216	-10.216	0.000	0.000	0.000	0.000
229	A	229	GLU	-1	-0.803	-0.893	27.853	-11.440	-11.440	0.000	0.000	0.000	0.000
230	A	230	LEU	0	-0.046	-0.027	22.324	-0.556	-0.556	0.000	0.000	0.000	0.000
231	A	231	ALA	0	-0.005	0.006	23.444	-0.651	-0.651	0.000	0.000	0.000	0.000
232	A	232	VAL	0	-0.010	-0.001	24.909	-0.259	-0.259	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.008	-0.018	21.343	-0.297	-0.297	0.000	0.000	0.000	0.000
234	A	234	ALA	0	-0.027	-0.015	20.456	-0.724	-0.724	0.000	0.000	0.000	0.000
235	A	235	GLU	-1	-0.905	-0.944	20.698	-13.656	-13.656	0.000	0.000	0.000	0.000
236	A	236	GLU	-1	-0.837	-0.885	22.567	-12.455	-12.455	0.000	0.000	0.000	0.000
237	A	237	LEU	0	-0.101	-0.047	17.718	-0.328	-0.328	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.059	-0.027	17.476	-0.487	-0.487	0.000	0.000	0.000	0.000
239	A	239	ALA	0	-0.008	0.010	16.136	-0.992	-0.992	0.000	0.000	0.000	0.000
240	A	240	GLY	0	-0.002	0.001	15.461	0.690	0.690	0.000	0.000	0.000	0.000
241	A	241	SER	0	-0.017	-0.024	16.625	0.641	0.641	0.000	0.000	0.000	0.000
242	A	242	ILE	0	0.108	0.044	18.442	-0.592	-0.592	0.000	0.000	0.000	0.000
243	A	243	GLU	-1	-0.867	-0.926	17.206	-17.191	-17.191	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.006	0.004	12.497	0.532	0.532	0.000	0.000	0.000	0.000
245	A	245	VAL	0	0.041	0.025	15.677	-0.763	-0.763	0.000	0.000	0.000	0.000
246	A	246	VAL	0	0.007	0.001	18.257	0.092	0.092	0.000	0.000	0.000	0.000
247	A	247	ASN	0	-0.018	-0.026	13.767	-0.527	-0.527	0.000	0.000	0.000	0.000
248	A	248	ALA	0	0.027	0.015	14.858	-0.442	-0.442	0.000	0.000	0.000	0.000
249	A	249	TRP	0	-0.022	-0.026	15.780	0.146	0.146	0.000	0.000	0.000	0.000
250	A	250	VAL	0	0.004	0.004	17.478	0.588	0.588	0.000	0.000	0.000	0.000
251	A	251	LEU	0	-0.005	-0.002	11.413	0.315	0.315	0.000	0.000	0.000	0.000
252	A	252	ARG	1	0.898	0.948	15.605	15.802	15.802	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.030	0.030	18.196	0.839	0.839	0.000	0.000	0.000	0.000
254	A	254	PRO	0	-0.013	-0.008	19.417	-0.871	-0.871	0.000	0.000	0.000	0.000
255	A	255	SER	0	0.020	0.000	20.807	-0.393	-0.393	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.084	-0.036	15.147	-1.536	-1.536	0.000	0.000	0.000	0.000
257	A	257	PRO	0	0.035	0.028	16.290	-0.476	-0.476	0.000	0.000	0.000	0.000
258	A	258	LEU	0	0.002	-0.005	12.310	-1.280	-1.280	0.000	0.000	0.000	0.000
259	A	259	PRO	0	-0.002	0.014	12.435	1.084	1.084	0.000	0.000	0.000	0.000
260	A	260	ILE	0	0.002	0.000	13.246	-1.457	-1.457	0.000	0.000	0.000	0.000
261	A	261	ILE	0	-0.016	-0.001	10.439	1.022	1.022	0.000	0.000	0.000	0.000
262	A	262	GLY	0	0.038	0.021	14.813	0.149	0.149	0.000	0.000	0.000	0.000
263	A	263	SER	0	-0.121	-0.073	15.032	0.673	0.673	0.000	0.000	0.000	0.000
264	A	264	GLY	0	0.089	0.045	16.189	-0.774	-0.774	0.000	0.000	0.000	0.000
265	A	265	LYS	1	0.927	0.959	16.162	16.734	16.734	0.000	0.000	0.000	0.000
266	A	266	ILE	0	0.044	0.038	9.068	-0.745	-0.745	0.000	0.000	0.000	0.000
267	A	267	GLU	-1	-0.865	-0.945	11.283	-20.762	-20.762	0.000	0.000	0.000	0.000
268	A	268	ARG	1	0.839	0.913	12.801	15.970	15.970	0.000	0.000	0.000	0.000
269	A	269	VAL	0	0.011	0.005	8.840	-0.456	-0.456	0.000	0.000	0.000	0.000
270	A	270	ARG	1	0.974	0.992	7.611	27.486	27.486	0.000	0.000	0.000	0.000
271	A	271	ALA	0	0.013	0.010	8.917	-1.634	-1.634	0.000	0.000	0.000	0.000
272	A	272	ALA	0	0.010	0.008	11.419	0.548	0.548	0.000	0.000	0.000	0.000
274	A	274	GLU	-1	-0.899	-0.956	7.216	-40.702	-40.702	0.000	0.000	0.000	0.000
275	A	275	ALA	0	-0.025	-0.003	8.647	1.480	1.480	0.000	0.000	0.000	0.000
276	A	276	GLU	-1	-0.831	-0.920	5.788	-48.824	-48.824	0.000	0.000	0.000	0.000
277	A	277	THR	0	-0.078	-0.043	7.724	1.792	1.792	0.000	0.000	0.000	0.000
278	A	278	LEU	0	0.033	0.031	10.247	2.068	2.068	0.000	0.000	0.000	0.000
279	A	279	LYS	1	0.846	0.907	12.502	23.633	23.633	0.000	0.000	0.000	0.000
280	A	280	MET	0	0.004	0.029	16.522	1.229	1.229	0.000	0.000	0.000	0.000
281	A	281	THR	0	-0.020	-0.024	19.050	0.272	0.272	0.000	0.000	0.000	0.000
282	A	282	ARG	1	0.963	0.958	22.269	12.152	12.152	0.000	0.000	0.000	0.000
283	A	283	GLN	0	0.032	0.018	24.643	0.014	0.014	0.000	0.000	0.000	0.000
284	A	284	GLN	0	0.082	0.038	22.147	-0.184	-0.184	0.000	0.000	0.000	0.000
285	A	285	TRP	0	0.002	0.012	21.299	0.435	0.435	0.000	0.000	0.000	0.000
286	A	286	PHE	0	-0.004	-0.022	24.145	0.110	0.110	0.000	0.000	0.000	0.000
287	A	287	ARG	1	0.669	0.805	27.005	11.918	11.918	0.000	0.000	0.000	0.000
288	A	288	ILE	0	0.070	0.027	22.605	0.253	0.253	0.000	0.000	0.000	0.000
289	A	289	ARG	1	0.760	0.865	26.781	10.412	10.412	0.000	0.000	0.000	0.000
290	A	290	LYS	1	0.903	0.935	28.242	9.920	9.920	0.000	0.000	0.000	0.000
291	A	291	ALA	0	-0.022	-0.001	29.458	0.319	0.319	0.000	0.000	0.000	0.000
292	A	292	ALA	0	-0.008	0.002	29.148	0.180	0.180	0.000	0.000	0.000	0.000
293	A	293	LEU	0	-0.062	-0.016	31.287	0.164	0.164	0.000	0.000	0.000	0.000
294	A	294	GLY	0	0.020	0.010	34.155	0.299	0.299	0.000	0.000	0.000	0.000
295	A	295	TYR	0	-0.042	-0.029	35.626	0.196	0.196	0.000	0.000	0.000	0.000
296	A	296	ASP	-1	-0.881	-0.943	34.761	-9.340	-9.340	0.000	0.000	0.000	0.000
297	A	297	VAL	-1	-0.843	-0.885	33.471	-9.661	-9.661	0.000	0.000	0.000	0.000

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