FMO DATABASE

FMODB ID: MZQKZ

Calculation Name: 1QAZ-A-Xray549

Preferred Name:

Target Type:

Ligand Name: sulfate ion

Ligand 3-letter code: SO4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1QAZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q9KWU1

Base Structure: X-ray

Registration Date: 2025-10-11

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	349
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5900830.076637
FMO2-HF: Nuclear repulsion	5761313.451535
FMO2-HF: Total energy	-139516.625102
FMO2-MP2: Total energy	-139922.657994

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:GLY)

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

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.
-80.728	-73.105	6.865	-8.398	-6.089	-0.115

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.743 / q_NPA : 0.854

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	HIS	0	0.030	0.028	2.922	11.099	12.911	0.181	-0.887	-1.105	-0.005
6	A	9	ASP	-1	-0.802	-0.897	1.927	-114.063	-108.424	6.686	-7.497	-4.829	-0.110
7	A	10	GLN	0	0.027	-0.008	4.562	0.084	0.207	-0.001	-0.008	-0.113	0.000
209	A	214	ARG	1	0.839	0.925	4.793	39.574	39.623	-0.001	-0.006	-0.042	0.000
4	A	7	PRO	0	0.033	0.013	5.421	-4.009	-4.009	0.000	0.000	0.000	0.000
5	A	8	PHE	0	0.036	0.020	6.659	3.586	3.586	0.000	0.000	0.000	0.000
8	A	11	ALA	0	-0.026	0.010	7.314	4.408	4.408	0.000	0.000	0.000	0.000
9	A	12	VAL	0	-0.017	-0.013	9.852	-1.565	-1.565	0.000	0.000	0.000	0.000
10	A	13	VAL	0	-0.052	-0.013	12.663	0.968	0.968	0.000	0.000	0.000	0.000
11	A	14	LYS	1	0.877	0.944	15.305	16.231	16.231	0.000	0.000	0.000	0.000
12	A	15	ASP	-1	-0.799	-0.892	18.378	-12.646	-12.646	0.000	0.000	0.000	0.000
13	A	16	PRO	0	0.003	0.009	19.522	-0.252	-0.252	0.000	0.000	0.000	0.000
14	A	17	THR	0	-0.100	-0.081	20.499	0.453	0.453	0.000	0.000	0.000	0.000
15	A	18	ALA	0	0.014	0.023	21.123	0.417	0.417	0.000	0.000	0.000	0.000
16	A	19	SER	0	-0.024	-0.010	22.373	0.455	0.455	0.000	0.000	0.000	0.000
17	A	20	TYR	0	-0.013	-0.014	21.071	-0.614	-0.614	0.000	0.000	0.000	0.000
18	A	21	VAL	0	0.002	-0.004	22.202	0.123	0.123	0.000	0.000	0.000	0.000
19	A	22	ASP	-1	-0.822	-0.897	25.728	-10.907	-10.907	0.000	0.000	0.000	0.000
20	A	23	VAL	0	0.026	0.007	27.661	0.419	0.419	0.000	0.000	0.000	0.000
21	A	24	LYS	1	0.958	0.987	30.196	9.773	9.773	0.000	0.000	0.000	0.000
22	A	25	ALA	0	0.039	0.022	31.695	0.358	0.358	0.000	0.000	0.000	0.000
23	A	26	ARG	1	0.780	0.878	31.326	9.669	9.669	0.000	0.000	0.000	0.000
24	A	27	ARG	1	0.856	0.933	33.360	9.305	9.305	0.000	0.000	0.000	0.000
25	A	28	THR	0	-0.004	-0.017	35.778	0.306	0.306	0.000	0.000	0.000	0.000
26	A	29	PHE	0	-0.020	-0.005	36.173	0.247	0.247	0.000	0.000	0.000	0.000
27	A	30	LEU	0	-0.032	-0.022	34.894	0.216	0.216	0.000	0.000	0.000	0.000
28	A	31	GLN	0	-0.063	-0.028	38.821	0.196	0.196	0.000	0.000	0.000	0.000
29	A	32	SER	0	-0.035	-0.018	41.336	0.234	0.234	0.000	0.000	0.000	0.000
30	A	33	GLY	0	-0.035	-0.005	41.812	0.159	0.159	0.000	0.000	0.000	0.000
31	A	34	GLN	0	-0.036	-0.025	42.848	0.179	0.179	0.000	0.000	0.000	0.000
32	A	35	LEU	0	-0.007	0.006	40.168	-0.119	-0.119	0.000	0.000	0.000	0.000
33	A	36	ASP	-1	-0.727	-0.851	41.065	-7.563	-7.563	0.000	0.000	0.000	0.000
34	A	37	ASP	-1	-0.863	-0.949	43.364	-6.743	-6.743	0.000	0.000	0.000	0.000
35	A	38	ARG	1	0.776	0.882	34.960	8.517	8.517	0.000	0.000	0.000	0.000
36	A	39	LEU	0	0.009	-0.009	36.492	-0.135	-0.135	0.000	0.000	0.000	0.000
37	A	40	LYS	1	0.825	0.908	40.017	6.647	6.647	0.000	0.000	0.000	0.000
38	A	41	ALA	0	-0.022	-0.007	41.895	0.021	0.021	0.000	0.000	0.000	0.000
39	A	42	ALA	0	-0.008	-0.004	36.609	-0.088	-0.088	0.000	0.000	0.000	0.000
40	A	43	LEU	0	-0.015	0.007	37.593	-0.228	-0.228	0.000	0.000	0.000	0.000
41	A	44	PRO	0	-0.049	-0.010	36.517	0.107	0.107	0.000	0.000	0.000	0.000
42	A	45	LYS	1	0.945	0.963	38.988	7.327	7.327	0.000	0.000	0.000	0.000
43	A	46	GLU	-1	-0.765	-0.845	41.392	-7.518	-7.518	0.000	0.000	0.000	0.000
44	A	47	TYR	0	-0.041	-0.022	37.465	0.102	0.102	0.000	0.000	0.000	0.000
45	A	48	ASP	-1	-0.745	-0.832	42.588	-7.191	-7.191	0.000	0.000	0.000	0.000
46	A	49	CYS	0	-0.101	-0.043	35.740	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	50	THR	0	-0.088	-0.068	40.745	-0.104	-0.104	0.000	0.000	0.000	0.000
48	A	51	THR	0	-0.039	-0.036	42.883	0.042	0.042	0.000	0.000	0.000	0.000
49	A	52	GLU	-1	-0.942	-0.957	42.354	-7.227	-7.227	0.000	0.000	0.000	0.000
50	A	53	ALA	0	-0.025	-0.009	41.141	-0.184	-0.184	0.000	0.000	0.000	0.000
51	A	54	THR	0	0.032	0.007	35.836	-0.034	-0.034	0.000	0.000	0.000	0.000
52	A	55	PRO	0	0.025	0.000	34.184	0.073	0.073	0.000	0.000	0.000	0.000
53	A	56	ASN	0	-0.006	0.006	35.177	-0.208	-0.208	0.000	0.000	0.000	0.000
54	A	57	PRO	0	0.031	0.030	31.171	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	58	GLN	0	0.016	0.005	30.959	-0.018	-0.018	0.000	0.000	0.000	0.000
56	A	59	GLN	0	0.021	0.008	31.868	-0.439	-0.439	0.000	0.000	0.000	0.000
57	A	60	GLY	0	0.018	0.017	32.209	0.184	0.184	0.000	0.000	0.000	0.000
58	A	61	GLU	-1	-0.923	-0.968	28.477	-10.974	-10.974	0.000	0.000	0.000	0.000
59	A	62	MET	0	-0.057	-0.007	25.371	0.140	0.140	0.000	0.000	0.000	0.000
60	A	63	VAL	0	0.037	0.036	28.083	-0.331	-0.331	0.000	0.000	0.000	0.000
61	A	64	ILE	0	0.011	0.010	28.110	0.294	0.294	0.000	0.000	0.000	0.000
62	A	65	PRO	0	0.005	0.005	30.804	-0.088	-0.088	0.000	0.000	0.000	0.000
63	A	66	ARG	1	0.975	0.986	32.955	8.994	8.994	0.000	0.000	0.000	0.000
64	A	67	ARG	1	0.978	0.994	34.203	8.736	8.736	0.000	0.000	0.000	0.000
65	A	68	TYR	0	-0.002	0.002	35.605	0.096	0.096	0.000	0.000	0.000	0.000
66	A	69	LEU	0	0.025	0.011	37.931	-0.164	-0.164	0.000	0.000	0.000	0.000
67	A	70	SER	0	-0.023	-0.026	38.814	0.028	0.028	0.000	0.000	0.000	0.000
68	A	71	GLY	0	-0.010	0.012	36.772	0.056	0.056	0.000	0.000	0.000	0.000
69	A	72	ASN	0	-0.004	-0.006	34.466	-0.062	-0.062	0.000	0.000	0.000	0.000
70	A	73	HIS	0	-0.037	-0.026	35.844	0.083	0.083	0.000	0.000	0.000	0.000
71	A	74	GLY	0	0.057	0.035	39.133	0.057	0.057	0.000	0.000	0.000	0.000
72	A	75	PRO	0	0.014	-0.005	42.492	-0.045	-0.045	0.000	0.000	0.000	0.000
73	A	76	VAL	0	0.030	0.017	40.355	-0.179	-0.179	0.000	0.000	0.000	0.000
74	A	77	ASN	0	-0.026	-0.018	37.373	0.345	0.345	0.000	0.000	0.000	0.000
75	A	78	PRO	0	0.015	0.004	40.099	-0.139	-0.139	0.000	0.000	0.000	0.000
76	A	79	ASP	-1	-0.857	-0.929	38.355	-7.841	-7.841	0.000	0.000	0.000	0.000
77	A	80	TYR	0	-0.083	-0.046	31.893	-0.215	-0.215	0.000	0.000	0.000	0.000
78	A	81	GLU	-1	-0.862	-0.940	35.976	-8.138	-8.138	0.000	0.000	0.000	0.000
79	A	82	PRO	0	-0.003	0.018	37.411	-0.152	-0.152	0.000	0.000	0.000	0.000
80	A	83	VAL	0	0.012	0.009	32.717	-0.146	-0.146	0.000	0.000	0.000	0.000
81	A	84	VAL	0	-0.035	-0.028	31.696	-0.307	-0.307	0.000	0.000	0.000	0.000
82	A	85	THR	0	-0.022	-0.024	33.015	-0.201	-0.201	0.000	0.000	0.000	0.000
83	A	86	LEU	0	-0.010	0.017	32.580	-0.073	-0.073	0.000	0.000	0.000	0.000
84	A	87	TYR	0	0.010	-0.030	28.132	-0.223	-0.223	0.000	0.000	0.000	0.000
85	A	88	ARG	1	0.871	0.928	29.099	10.056	10.056	0.000	0.000	0.000	0.000
86	A	89	ASP	-1	-0.837	-0.898	32.371	-8.477	-8.477	0.000	0.000	0.000	0.000
87	A	90	PHE	0	0.012	0.007	26.611	-0.032	-0.032	0.000	0.000	0.000	0.000
88	A	91	GLU	-1	-0.744	-0.853	26.991	-11.493	-11.493	0.000	0.000	0.000	0.000
89	A	92	LYS	1	0.880	0.917	29.627	8.739	8.739	0.000	0.000	0.000	0.000
90	A	93	ILE	0	0.018	0.022	32.752	0.023	0.023	0.000	0.000	0.000	0.000
91	A	94	SER	0	0.022	0.003	28.240	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	95	ALA	0	0.006	0.004	28.766	-0.019	-0.019	0.000	0.000	0.000	0.000
93	A	96	THR	0	-0.034	-0.034	29.993	0.105	0.105	0.000	0.000	0.000	0.000
94	A	97	LEU	0	0.007	0.009	32.802	0.154	0.154	0.000	0.000	0.000	0.000
95	A	98	GLY	0	0.033	0.019	29.891	0.050	0.050	0.000	0.000	0.000	0.000
96	A	99	ASN	0	-0.037	-0.031	29.698	0.198	0.198	0.000	0.000	0.000	0.000
97	A	100	LEU	0	0.034	0.021	32.689	0.139	0.139	0.000	0.000	0.000	0.000
98	A	101	TYR	0	-0.035	-0.020	31.490	0.112	0.112	0.000	0.000	0.000	0.000
99	A	102	VAL	0	-0.022	0.000	30.111	0.097	0.097	0.000	0.000	0.000	0.000
100	A	103	ALA	0	0.035	0.020	33.275	0.149	0.149	0.000	0.000	0.000	0.000
101	A	104	THR	0	-0.017	-0.027	36.666	0.211	0.211	0.000	0.000	0.000	0.000
102	A	105	GLY	0	-0.019	-0.014	36.250	0.156	0.156	0.000	0.000	0.000	0.000
103	A	106	LYS	1	0.854	0.911	37.321	7.336	7.336	0.000	0.000	0.000	0.000
104	A	107	PRO	0	0.036	0.007	36.482	-0.124	-0.124	0.000	0.000	0.000	0.000
105	A	108	VAL	0	0.020	0.027	37.003	-0.168	-0.168	0.000	0.000	0.000	0.000
106	A	109	TYR	0	0.027	-0.037	35.661	-0.114	-0.114	0.000	0.000	0.000	0.000
107	A	110	ALA	0	0.033	-0.002	32.655	-0.211	-0.211	0.000	0.000	0.000	0.000
108	A	111	THR	0	0.000	-0.009	33.313	-0.198	-0.198	0.000	0.000	0.000	0.000
109	A	113	LEU	0	-0.007	0.013	28.283	-0.077	-0.077	0.000	0.000	0.000	0.000
110	A	114	LEU	0	0.005	0.001	29.101	-0.244	-0.244	0.000	0.000	0.000	0.000
111	A	115	ASN	0	0.034	0.015	32.062	-0.180	-0.180	0.000	0.000	0.000	0.000
112	A	116	MET	0	-0.066	-0.011	30.824	0.192	0.192	0.000	0.000	0.000	0.000
113	A	117	LEU	0	0.008	-0.007	26.767	-0.108	-0.108	0.000	0.000	0.000	0.000
114	A	118	ASP	-1	-0.716	-0.839	29.695	-9.850	-9.850	0.000	0.000	0.000	0.000
115	A	119	LYS	1	0.786	0.899	31.630	8.694	8.694	0.000	0.000	0.000	0.000
116	A	120	TRP	0	-0.024	-0.017	28.512	-0.086	-0.086	0.000	0.000	0.000	0.000
117	A	121	ALA	0	0.007	-0.005	27.521	-0.156	-0.156	0.000	0.000	0.000	0.000
118	A	122	LYS	1	0.802	0.882	28.469	9.041	9.041	0.000	0.000	0.000	0.000
119	A	123	ALA	0	-0.017	0.000	30.611	0.266	0.266	0.000	0.000	0.000	0.000
120	A	124	ASP	-1	-0.858	-0.909	26.629	-11.748	-11.748	0.000	0.000	0.000	0.000
121	A	125	ALA	0	0.024	0.013	26.655	-0.230	-0.230	0.000	0.000	0.000	0.000
122	A	126	LEU	0	-0.024	-0.033	23.196	-0.405	-0.405	0.000	0.000	0.000	0.000
123	A	127	LEU	0	0.001	0.015	20.997	-0.743	-0.743	0.000	0.000	0.000	0.000
124	A	128	ASN	0	-0.013	-0.001	22.895	-0.621	-0.621	0.000	0.000	0.000	0.000
125	A	129	TYR	0	0.028	0.004	19.791	0.146	0.146	0.000	0.000	0.000	0.000
126	A	130	ASP	-1	-0.770	-0.877	23.728	-12.792	-12.792	0.000	0.000	0.000	0.000
127	A	131	PRO	0	-0.029	0.004	19.188	0.114	0.114	0.000	0.000	0.000	0.000
128	A	132	LYS	1	0.881	0.942	20.671	13.576	13.576	0.000	0.000	0.000	0.000
129	A	133	SER	0	-0.028	-0.020	23.084	0.439	0.439	0.000	0.000	0.000	0.000
130	A	134	GLN	0	-0.029	-0.035	23.820	-0.622	-0.622	0.000	0.000	0.000	0.000
131	A	135	SER	0	0.022	-0.025	25.000	-0.038	-0.038	0.000	0.000	0.000	0.000
132	A	136	TRP	0	0.004	0.012	15.048	0.265	0.265	0.000	0.000	0.000	0.000
133	A	137	TYR	0	-0.035	-0.026	19.073	-0.601	-0.601	0.000	0.000	0.000	0.000
134	A	138	GLN	0	-0.029	-0.006	21.849	0.323	0.323	0.000	0.000	0.000	0.000
135	A	139	VAL	0	0.013	0.022	19.898	0.228	0.228	0.000	0.000	0.000	0.000
136	A	140	GLU	-1	-0.755	-0.847	17.848	-16.216	-16.216	0.000	0.000	0.000	0.000
137	A	141	TRP	0	-0.022	-0.016	19.429	0.280	0.280	0.000	0.000	0.000	0.000
138	A	142	SER	0	-0.003	-0.008	22.469	0.272	0.272	0.000	0.000	0.000	0.000
139	A	143	ALA	0	0.040	0.023	20.065	0.328	0.328	0.000	0.000	0.000	0.000
140	A	144	ALA	0	0.021	0.008	19.013	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	145	THR	0	-0.052	-0.030	20.590	0.321	0.321	0.000	0.000	0.000	0.000
142	A	146	ALA	0	0.000	-0.002	24.327	0.370	0.370	0.000	0.000	0.000	0.000
143	A	147	ALA	0	0.026	0.014	20.395	0.268	0.268	0.000	0.000	0.000	0.000
144	A	148	PHE	0	0.009	0.000	19.509	0.006	0.006	0.000	0.000	0.000	0.000
145	A	149	ALA	0	0.024	0.031	23.389	0.208	0.208	0.000	0.000	0.000	0.000
146	A	150	LEU	0	0.057	0.022	24.022	0.265	0.265	0.000	0.000	0.000	0.000
147	A	151	SER	0	-0.013	-0.022	22.251	0.107	0.107	0.000	0.000	0.000	0.000
148	A	152	THR	0	-0.083	-0.040	24.109	0.229	0.229	0.000	0.000	0.000	0.000
149	A	153	MET	0	-0.010	0.022	27.419	0.394	0.394	0.000	0.000	0.000	0.000
150	A	154	MET	0	-0.021	-0.003	22.688	0.337	0.337	0.000	0.000	0.000	0.000
151	A	155	ALA	0	0.003	0.001	26.928	0.046	0.046	0.000	0.000	0.000	0.000
152	A	156	GLU	-1	-0.834	-0.884	29.427	-8.654	-8.654	0.000	0.000	0.000	0.000
153	A	157	PRO	0	0.022	0.012	32.653	-0.172	-0.172	0.000	0.000	0.000	0.000
154	A	158	ASN	0	-0.051	-0.019	35.066	0.190	0.190	0.000	0.000	0.000	0.000
155	A	159	VAL	0	-0.003	-0.017	31.811	0.036	0.036	0.000	0.000	0.000	0.000
156	A	160	ASP	-1	-0.835	-0.900	34.199	-9.191	-9.191	0.000	0.000	0.000	0.000
157	A	161	THR	0	0.023	-0.007	30.960	-0.279	-0.279	0.000	0.000	0.000	0.000
158	A	162	ALA	0	0.050	0.033	29.786	-0.434	-0.434	0.000	0.000	0.000	0.000
159	A	163	GLN	0	-0.098	-0.066	30.096	-0.288	-0.288	0.000	0.000	0.000	0.000
160	A	164	ARG	1	0.877	0.925	27.024	10.444	10.444	0.000	0.000	0.000	0.000
161	A	165	GLU	-1	-0.937	-0.968	24.958	-12.734	-12.734	0.000	0.000	0.000	0.000
162	A	166	ARG	1	0.853	0.921	25.065	9.426	9.426	0.000	0.000	0.000	0.000
163	A	167	VAL	0	0.011	0.004	25.601	-0.331	-0.331	0.000	0.000	0.000	0.000
164	A	168	VAL	0	0.010	0.012	20.932	-0.495	-0.495	0.000	0.000	0.000	0.000
165	A	169	LYS	1	0.944	0.964	20.451	13.638	13.638	0.000	0.000	0.000	0.000
166	A	170	TRP	0	-0.022	-0.007	21.272	-0.517	-0.517	0.000	0.000	0.000	0.000
167	A	171	LEU	0	0.031	0.006	20.413	-0.476	-0.476	0.000	0.000	0.000	0.000
168	A	172	ASN	0	-0.061	-0.041	14.739	-0.538	-0.538	0.000	0.000	0.000	0.000
169	A	173	ARG	1	0.893	0.942	16.792	12.723	12.723	0.000	0.000	0.000	0.000
170	A	174	VAL	0	-0.001	0.000	18.135	-0.498	-0.498	0.000	0.000	0.000	0.000
171	A	175	ALA	0	0.030	0.020	15.006	-0.358	-0.358	0.000	0.000	0.000	0.000
172	A	176	ARG	1	0.778	0.867	10.125	24.765	24.765	0.000	0.000	0.000	0.000
173	A	177	HIS	0	-0.009	0.021	13.711	-1.370	-1.370	0.000	0.000	0.000	0.000
174	A	178	GLN	0	-0.041	-0.020	15.575	-1.406	-1.406	0.000	0.000	0.000	0.000
175	A	179	THR	0	-0.004	-0.043	10.964	-0.749	-0.749	0.000	0.000	0.000	0.000
176	A	180	SER	0	-0.062	-0.019	10.879	-1.857	-1.857	0.000	0.000	0.000	0.000
177	A	181	PHE	0	0.000	-0.002	12.193	-0.335	-0.335	0.000	0.000	0.000	0.000
178	A	182	PRO	0	-0.011	-0.013	11.324	-0.250	-0.250	0.000	0.000	0.000	0.000
179	A	183	GLY	0	0.007	0.004	12.392	-0.260	-0.260	0.000	0.000	0.000	0.000
180	A	184	GLY	0	-0.007	-0.008	15.433	-0.287	-0.287	0.000	0.000	0.000	0.000
181	A	185	ASP	-1	-0.882	-0.951	16.720	-15.996	-15.996	0.000	0.000	0.000	0.000
182	A	186	THR	0	-0.009	0.004	17.682	-0.147	-0.147	0.000	0.000	0.000	0.000
183	A	187	SER	0	0.005	0.004	17.380	-0.751	-0.751	0.000	0.000	0.000	0.000
184	A	188	CYS	0	-0.031	0.000	12.231	-2.561	-2.561	0.000	0.000	0.000	0.000
185	A	190	ASN	0	0.039	0.021	14.381	-0.291	-0.291	0.000	0.000	0.000	0.000
186	A	191	ASN	0	0.007	-0.026	16.320	-0.753	-0.753	0.000	0.000	0.000	0.000
187	A	192	HIS	1	0.782	0.879	17.564	14.588	14.588	0.000	0.000	0.000	0.000
188	A	193	SER	0	0.023	0.014	11.843	-1.042	-1.042	0.000	0.000	0.000	0.000
189	A	194	TYR	0	0.031	-0.003	12.883	-0.566	-0.566	0.000	0.000	0.000	0.000
190	A	195	TRP	0	-0.036	-0.022	14.722	-0.245	-0.245	0.000	0.000	0.000	0.000
191	A	196	ARG	1	0.915	0.965	12.617	20.570	20.570	0.000	0.000	0.000	0.000
192	A	197	GLY	0	0.035	0.014	11.377	-1.167	-1.167	0.000	0.000	0.000	0.000
193	A	198	GLN	0	-0.028	-0.016	12.375	-0.434	-0.434	0.000	0.000	0.000	0.000
194	A	199	GLU	-1	-0.846	-0.936	15.314	-17.618	-17.618	0.000	0.000	0.000	0.000
195	A	200	ALA	0	0.009	0.006	10.632	0.350	0.350	0.000	0.000	0.000	0.000
196	A	201	THR	0	-0.011	-0.025	12.344	-0.913	-0.913	0.000	0.000	0.000	0.000
197	A	202	ILE	0	-0.028	-0.016	13.149	0.251	0.251	0.000	0.000	0.000	0.000
198	A	203	ILE	0	0.015	0.007	15.999	0.617	0.617	0.000	0.000	0.000	0.000
199	A	204	GLY	0	0.020	0.035	13.002	0.301	0.301	0.000	0.000	0.000	0.000
200	A	205	VAL	0	-0.015	-0.008	13.976	0.425	0.425	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.005	-0.012	16.474	0.537	0.537	0.000	0.000	0.000	0.000
202	A	207	SER	0	-0.049	-0.045	16.585	0.384	0.384	0.000	0.000	0.000	0.000
203	A	208	LYS	1	0.893	0.944	16.249	18.475	18.475	0.000	0.000	0.000	0.000
204	A	209	ASP	-1	-0.773	-0.847	11.316	-25.654	-25.654	0.000	0.000	0.000	0.000
205	A	210	ASP	-1	-0.787	-0.917	10.086	-24.588	-24.588	0.000	0.000	0.000	0.000
206	A	211	GLU	-1	-0.914	-0.927	6.321	-36.045	-36.045	0.000	0.000	0.000	0.000
207	A	212	LEU	0	-0.002	0.000	7.243	-3.719	-3.719	0.000	0.000	0.000	0.000
208	A	213	PHE	0	0.035	0.013	9.374	-0.343	-0.343	0.000	0.000	0.000	0.000
210	A	215	TRP	0	-0.003	-0.004	5.269	-3.790	-3.790	0.000	0.000	0.000	0.000
211	A	216	GLY	0	0.007	-0.003	6.217	0.993	0.993	0.000	0.000	0.000	0.000
212	A	217	LEU	0	0.004	-0.008	7.825	1.049	1.049	0.000	0.000	0.000	0.000
213	A	218	GLY	0	0.003	0.003	5.477	0.877	0.877	0.000	0.000	0.000	0.000
214	A	219	ARG	1	0.842	0.926	6.406	32.161	32.161	0.000	0.000	0.000	0.000
215	A	220	TYR	0	0.028	0.012	9.545	2.039	2.039	0.000	0.000	0.000	0.000
216	A	221	VAL	0	0.003	0.003	7.994	1.445	1.445	0.000	0.000	0.000	0.000
217	A	222	GLN	0	0.017	0.017	9.111	2.039	2.039	0.000	0.000	0.000	0.000
218	A	223	ALA	0	0.007	0.003	10.704	1.633	1.633	0.000	0.000	0.000	0.000
219	A	224	MET	0	-0.028	-0.010	13.558	1.941	1.941	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.013	0.017	13.528	1.030	1.030	0.000	0.000	0.000	0.000
221	A	226	LEU	0	-0.067	-0.025	14.220	0.701	0.701	0.000	0.000	0.000	0.000
222	A	227	ILE	0	-0.030	0.004	17.135	0.967	0.967	0.000	0.000	0.000	0.000
223	A	228	ASN	0	0.026	0.007	20.137	-0.441	-0.441	0.000	0.000	0.000	0.000
224	A	229	GLU	-1	-0.940	-0.978	23.526	-11.104	-11.104	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.792	-0.856	25.846	-11.088	-11.088	0.000	0.000	0.000	0.000
226	A	231	GLY	0	-0.013	-0.014	23.902	0.228	0.228	0.000	0.000	0.000	0.000
227	A	232	SER	0	-0.033	-0.037	23.971	-0.363	-0.363	0.000	0.000	0.000	0.000
228	A	233	PHE	0	0.015	-0.009	18.047	-0.337	-0.337	0.000	0.000	0.000	0.000
229	A	234	VAL	0	0.032	0.013	19.806	0.480	0.480	0.000	0.000	0.000	0.000
230	A	235	HIS	0	0.045	0.012	16.780	1.168	1.168	0.000	0.000	0.000	0.000
231	A	236	GLU	-1	-0.825	-0.902	20.714	-13.766	-13.766	0.000	0.000	0.000	0.000
232	A	237	MET	0	-0.015	-0.001	23.872	0.762	0.762	0.000	0.000	0.000	0.000
233	A	238	THR	0	-0.016	-0.006	24.328	0.467	0.467	0.000	0.000	0.000	0.000
234	A	239	ARG	1	0.817	0.926	24.310	12.324	12.324	0.000	0.000	0.000	0.000
235	A	240	HIS	1	0.923	0.943	28.472	9.955	9.955	0.000	0.000	0.000	0.000
236	A	241	GLU	-1	-0.808	-0.884	32.210	-9.345	-9.345	0.000	0.000	0.000	0.000
237	A	242	GLN	0	-0.063	-0.019	29.911	-0.142	-0.142	0.000	0.000	0.000	0.000
238	A	243	SER	0	-0.012	-0.011	28.268	-0.444	-0.444	0.000	0.000	0.000	0.000
239	A	244	LEU	0	0.034	0.013	27.927	-0.408	-0.408	0.000	0.000	0.000	0.000
240	A	245	HIS	0	-0.013	-0.002	28.176	0.057	0.057	0.000	0.000	0.000	0.000
241	A	246	TYR	0	-0.006	-0.032	24.205	-0.375	-0.375	0.000	0.000	0.000	0.000
242	A	247	GLN	0	0.016	0.031	24.057	-0.676	-0.676	0.000	0.000	0.000	0.000
243	A	248	ASN	0	0.017	-0.005	24.099	-0.324	-0.324	0.000	0.000	0.000	0.000
244	A	249	TYR	0	-0.049	-0.030	23.340	-0.162	-0.162	0.000	0.000	0.000	0.000
245	A	250	ALA	0	0.029	0.007	19.854	-0.438	-0.438	0.000	0.000	0.000	0.000
246	A	251	MET	0	-0.015	0.002	19.692	-0.934	-0.934	0.000	0.000	0.000	0.000
247	A	252	LEU	0	-0.062	0.005	21.331	-0.215	-0.215	0.000	0.000	0.000	0.000
248	A	253	PRO	0	0.022	0.019	17.019	-0.114	-0.114	0.000	0.000	0.000	0.000
249	A	254	LEU	0	-0.012	-0.007	14.887	-0.733	-0.733	0.000	0.000	0.000	0.000
250	A	255	THR	0	0.002	0.000	17.225	-0.286	-0.286	0.000	0.000	0.000	0.000
251	A	256	MET	0	-0.011	0.023	18.923	0.008	0.008	0.000	0.000	0.000	0.000
252	A	257	ILE	0	-0.053	-0.002	12.425	-0.056	-0.056	0.000	0.000	0.000	0.000
253	A	258	ALA	0	0.031	0.022	15.602	-0.491	-0.491	0.000	0.000	0.000	0.000
254	A	259	GLU	-1	-0.801	-0.848	17.040	-13.232	-13.232	0.000	0.000	0.000	0.000
255	A	260	THR	0	0.004	-0.023	16.468	0.440	0.440	0.000	0.000	0.000	0.000
256	A	261	ALA	0	-0.013	-0.003	14.159	-0.148	-0.148	0.000	0.000	0.000	0.000
257	A	262	SER	0	-0.011	0.010	15.781	0.483	0.483	0.000	0.000	0.000	0.000
258	A	263	ARG	1	0.799	0.882	19.172	13.040	13.040	0.000	0.000	0.000	0.000
259	A	264	GLN	0	-0.004	-0.012	15.514	0.137	0.137	0.000	0.000	0.000	0.000
260	A	265	GLY	0	-0.034	-0.004	17.911	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	266	ILE	0	-0.038	-0.019	11.937	-0.330	-0.330	0.000	0.000	0.000	0.000
262	A	267	ASP	-1	-0.862	-0.943	15.918	-15.390	-15.390	0.000	0.000	0.000	0.000
263	A	268	LEU	0	0.000	-0.007	11.314	-0.644	-0.644	0.000	0.000	0.000	0.000
264	A	269	TYR	0	-0.064	-0.060	15.347	-0.021	-0.021	0.000	0.000	0.000	0.000
265	A	270	ALA	0	-0.014	0.002	18.500	0.543	0.543	0.000	0.000	0.000	0.000
266	A	271	TYR	0	-0.086	-0.055	11.949	-0.370	-0.370	0.000	0.000	0.000	0.000
267	A	272	LYS	1	0.860	0.911	15.967	14.989	14.989	0.000	0.000	0.000	0.000
268	A	273	GLU	-1	-0.825	-0.892	12.816	-23.710	-23.710	0.000	0.000	0.000	0.000
269	A	274	ASN	0	-0.028	-0.015	16.817	1.671	1.671	0.000	0.000	0.000	0.000
270	A	275	GLY	0	0.025	0.014	19.973	0.681	0.681	0.000	0.000	0.000	0.000
271	A	276	ARG	1	0.796	0.908	20.206	14.947	14.947	0.000	0.000	0.000	0.000
272	A	277	ASP	-1	-0.710	-0.854	18.558	-14.606	-14.606	0.000	0.000	0.000	0.000
273	A	278	ILE	0	0.070	0.023	18.445	0.604	0.604	0.000	0.000	0.000	0.000
274	A	279	HIS	0	0.008	0.022	20.383	1.158	1.158	0.000	0.000	0.000	0.000
275	A	280	SER	0	-0.078	-0.056	22.725	0.807	0.807	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.050	0.035	21.607	0.486	0.486	0.000	0.000	0.000	0.000
277	A	282	ARG	1	0.850	0.915	23.651	12.216	12.216	0.000	0.000	0.000	0.000
278	A	283	LYS	1	0.933	0.967	26.109	11.746	11.746	0.000	0.000	0.000	0.000
279	A	284	PHE	0	0.014	0.025	26.547	0.390	0.390	0.000	0.000	0.000	0.000
280	A	285	VAL	0	-0.018	-0.005	26.543	0.343	0.343	0.000	0.000	0.000	0.000
281	A	286	PHE	0	-0.019	-0.025	29.221	0.306	0.306	0.000	0.000	0.000	0.000
282	A	287	ALA	0	0.001	0.010	31.575	0.360	0.360	0.000	0.000	0.000	0.000
283	A	288	ALA	0	-0.001	-0.010	31.301	0.316	0.316	0.000	0.000	0.000	0.000
284	A	289	VAL	0	-0.045	-0.024	32.281	0.204	0.204	0.000	0.000	0.000	0.000
285	A	290	LYS	1	0.838	0.925	34.829	8.839	8.839	0.000	0.000	0.000	0.000
286	A	291	ASN	0	-0.003	-0.002	36.446	0.321	0.321	0.000	0.000	0.000	0.000
287	A	292	PRO	0	0.073	0.031	35.699	-0.240	-0.240	0.000	0.000	0.000	0.000
288	A	293	ASP	-1	-0.889	-0.940	36.117	-7.963	-7.963	0.000	0.000	0.000	0.000
289	A	294	LEU	0	-0.089	-0.046	32.804	-0.141	-0.141	0.000	0.000	0.000	0.000
290	A	295	ILE	0	-0.012	-0.017	30.563	-0.318	-0.318	0.000	0.000	0.000	0.000
291	A	296	LYS	1	0.885	0.943	33.173	7.876	7.876	0.000	0.000	0.000	0.000
292	A	297	LYS	1	0.890	0.957	31.960	9.794	9.794	0.000	0.000	0.000	0.000
293	A	298	TYR	0	-0.077	-0.056	28.189	-0.252	-0.252	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.003	0.016	31.257	-0.033	-0.033	0.000	0.000	0.000	0.000
295	A	300	SER	0	0.001	0.002	33.331	0.240	0.240	0.000	0.000	0.000	0.000
296	A	301	GLU	-1	-0.783	-0.878	35.052	-8.714	-8.714	0.000	0.000	0.000	0.000
297	A	302	PRO	0	-0.005	-0.009	36.940	-0.144	-0.144	0.000	0.000	0.000	0.000
298	A	303	GLN	0	-0.002	-0.012	32.630	-0.395	-0.395	0.000	0.000	0.000	0.000
299	A	304	ASP	-1	-0.783	-0.880	34.257	-8.619	-8.619	0.000	0.000	0.000	0.000
300	A	305	THR	0	0.024	0.001	34.199	-0.209	-0.209	0.000	0.000	0.000	0.000
301	A	306	ARG	1	0.773	0.864	31.225	9.571	9.571	0.000	0.000	0.000	0.000
302	A	307	ALA	0	0.013	-0.005	31.303	0.107	0.107	0.000	0.000	0.000	0.000
303	A	308	PHE	0	-0.023	-0.008	30.048	-0.048	-0.048	0.000	0.000	0.000	0.000
304	A	309	LYS	1	0.942	0.972	34.989	8.223	8.223	0.000	0.000	0.000	0.000
305	A	310	PRO	0	0.050	0.019	36.350	-0.218	-0.218	0.000	0.000	0.000	0.000
306	A	311	GLY	0	0.026	0.018	36.384	0.139	0.139	0.000	0.000	0.000	0.000
307	A	312	ARG	1	0.785	0.885	32.024	9.165	9.165	0.000	0.000	0.000	0.000
308	A	313	GLY	0	0.079	0.038	30.981	-0.163	-0.163	0.000	0.000	0.000	0.000
309	A	314	ASP	-1	-0.830	-0.907	28.112	-10.429	-10.429	0.000	0.000	0.000	0.000
310	A	315	LEU	0	0.022	0.016	27.929	-0.361	-0.361	0.000	0.000	0.000	0.000
311	A	316	ASN	0	-0.012	-0.011	26.974	0.346	0.346	0.000	0.000	0.000	0.000
312	A	317	TRP	0	0.022	-0.014	24.017	-0.196	-0.196	0.000	0.000	0.000	0.000
313	A	318	ILE	0	-0.014	-0.006	25.745	-0.169	-0.169	0.000	0.000	0.000	0.000
314	A	319	GLU	-1	-0.732	-0.828	28.512	-9.211	-9.211	0.000	0.000	0.000	0.000
315	A	320	TYR	0	-0.009	-0.019	24.750	0.105	0.105	0.000	0.000	0.000	0.000
316	A	321	GLN	0	0.028	0.006	22.377	0.351	0.351	0.000	0.000	0.000	0.000
317	A	322	ARG	1	0.906	0.958	26.107	9.024	9.024	0.000	0.000	0.000	0.000
318	A	323	ALA	0	0.020	0.018	28.958	0.248	0.248	0.000	0.000	0.000	0.000
319	A	324	ARG	1	0.769	0.859	22.818	13.532	13.532	0.000	0.000	0.000	0.000
320	A	325	PHE	0	-0.028	-0.035	22.631	-0.018	-0.018	0.000	0.000	0.000	0.000
321	A	326	GLY	0	0.008	0.019	28.685	0.182	0.182	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.022	0.000	27.476	0.285	0.285	0.000	0.000	0.000	0.000
323	A	328	ALA	0	0.050	0.015	32.783	0.109	0.109	0.000	0.000	0.000	0.000
324	A	329	ASP	-1	-0.795	-0.905	34.225	-8.886	-8.886	0.000	0.000	0.000	0.000
325	A	330	GLU	-1	-0.896	-0.955	33.938	-8.854	-8.854	0.000	0.000	0.000	0.000
326	A	331	LEU	0	-0.035	-0.014	33.577	0.140	0.140	0.000	0.000	0.000	0.000
327	A	332	GLY	0	0.014	0.034	37.504	0.155	0.155	0.000	0.000	0.000	0.000
328	A	333	PHE	0	-0.001	-0.031	33.374	0.080	0.080	0.000	0.000	0.000	0.000
329	A	334	MET	0	-0.086	-0.028	32.360	-0.103	-0.103	0.000	0.000	0.000	0.000
330	A	335	THR	0	-0.003	0.002	36.557	0.136	0.136	0.000	0.000	0.000	0.000
331	A	336	VAL	0	0.011	0.005	38.540	0.127	0.127	0.000	0.000	0.000	0.000
332	A	337	PRO	0	-0.006	-0.010	36.931	-0.210	-0.210	0.000	0.000	0.000	0.000
333	A	338	ILE	0	-0.025	0.001	31.463	0.046	0.046	0.000	0.000	0.000	0.000
334	A	339	PHE	0	0.016	-0.004	31.868	-0.102	-0.102	0.000	0.000	0.000	0.000
335	A	340	ASP	-1	-0.789	-0.883	26.222	-11.440	-11.440	0.000	0.000	0.000	0.000
336	A	341	PRO	0	-0.053	-0.016	27.737	-0.289	-0.289	0.000	0.000	0.000	0.000
337	A	342	ARG	1	0.794	0.899	23.852	11.377	11.377	0.000	0.000	0.000	0.000
338	A	343	THR	0	0.006	-0.015	22.297	-0.589	-0.589	0.000	0.000	0.000	0.000
339	A	344	GLY	0	0.063	0.041	24.162	0.102	0.102	0.000	0.000	0.000	0.000
340	A	345	GLY	0	0.013	0.003	25.854	0.326	0.326	0.000	0.000	0.000	0.000
341	A	346	SER	0	-0.009	-0.010	29.560	-0.036	-0.036	0.000	0.000	0.000	0.000
342	A	347	ALA	0	0.040	0.028	28.181	0.022	0.022	0.000	0.000	0.000	0.000
343	A	348	THR	0	-0.019	-0.036	29.977	0.053	0.053	0.000	0.000	0.000	0.000
344	A	349	LEU	0	0.024	0.013	33.287	0.132	0.132	0.000	0.000	0.000	0.000
345	A	350	LEU	0	-0.050	-0.022	28.206	0.068	0.068	0.000	0.000	0.000	0.000
346	A	351	ALA	0	-0.016	-0.013	28.278	-0.204	-0.204	0.000	0.000	0.000	0.000
347	A	352	TYR	0	-0.056	-0.038	30.314	-0.024	-0.024	0.000	0.000	0.000	0.000
348	A	353	LYS	1	0.893	0.945	31.257	9.825	9.825	0.000	0.000	0.000	0.000
349	A	354	PRO	-1	-0.897	-0.924	35.864	-8.149	-8.149	0.000	0.000	0.000	0.000

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