FMO DATABASE

FMODB ID: 9Q3Y2

Calculation Name: 1QWG-A-Xray549

Preferred Name:

Target Type:

Ligand Name: sulfate ion

Ligand 3-letter code: SO4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1QWG

Chain ID: A

ChEMBL ID:

UniProt ID: Q57703

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	251
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3374769.803343
FMO2-HF: Nuclear repulsion	3276318.300018
FMO2-HF: Total energy	-98451.503325
FMO2-MP2: Total energy	-98742.584522

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:MET)

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

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.
-213.009	-207.024	4.481	-4.034	-6.432	-0.039

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.810 / q_NPA : 0.902

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	ALA	0	0.032	0.007	2.671	-1.428	1.386	0.528	-1.464	-1.878	-0.015
4	A	4	PHE	0	-0.012	-0.020	5.284	1.333	1.406	-0.001	-0.007	-0.065	0.000
5	A	5	GLU	-1	-0.771	-0.864	2.190	-67.188	-64.220	3.955	-2.541	-4.382	-0.024
6	A	6	PHE	0	-0.004	-0.014	4.504	1.927	2.057	-0.001	-0.022	-0.107	0.000
7	A	7	LEU	0	-0.011	0.000	7.704	2.444	2.444	0.000	0.000	0.000	0.000
8	A	8	TYR	0	-0.093	-0.076	6.706	-0.097	-0.097	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.913	-0.942	8.671	-18.515	-18.515	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.883	-0.931	10.404	-28.942	-28.942	0.000	0.000	0.000	0.000
11	A	11	PHE	0	-0.045	-0.026	12.094	1.768	1.768	0.000	0.000	0.000	0.000
12	A	12	GLN	0	-0.022	-0.012	14.705	-1.289	-1.289	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.824	0.881	10.234	26.473	26.473	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.032	0.017	16.364	0.144	0.144	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.038	-0.017	18.084	-0.633	-0.633	0.000	0.000	0.000	0.000
16	A	16	THR	0	-0.037	-0.015	16.205	1.041	1.041	0.000	0.000	0.000	0.000
17	A	17	VAL	0	0.000	0.007	18.947	-0.358	-0.358	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.022	0.005	18.630	0.459	0.459	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.042	-0.007	21.861	0.552	0.552	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.727	-0.821	23.474	-12.979	-12.979	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.821	0.868	25.190	10.999	10.999	0.000	0.000	0.000	0.000
22	A	22	GLY	0	-0.005	-0.004	27.506	0.447	0.447	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.048	-0.008	21.815	0.205	0.205	0.000	0.000	0.000	0.000
24	A	24	PRO	0	0.026	0.003	24.946	0.109	0.109	0.000	0.000	0.000	0.000
25	A	25	PRO	0	0.055	0.037	23.724	-0.591	-0.591	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.873	0.910	22.011	12.673	12.673	0.000	0.000	0.000	0.000
27	A	27	PHE	0	-0.022	0.002	20.451	-0.572	-0.572	0.000	0.000	0.000	0.000
28	A	28	VAL	0	0.010	0.005	19.086	-0.828	-0.828	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.851	-0.910	17.462	-16.703	-16.703	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.906	-0.953	15.931	-20.107	-20.107	0.000	0.000	0.000	0.000
31	A	31	TYR	0	-0.022	-0.031	14.750	-1.552	-1.552	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.020	0.016	13.613	-1.223	-1.223	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.835	0.927	10.583	18.135	18.135	0.000	0.000	0.000	0.000
34	A	34	VAL	0	-0.064	-0.023	9.627	-2.920	-2.920	0.000	0.000	0.000	0.000
35	A	35	CYS	0	-0.088	-0.057	10.318	-1.193	-1.193	0.000	0.000	0.000	0.000
36	A	36	GLY	0	0.068	0.031	11.284	0.923	0.923	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.923	-0.962	6.274	-40.606	-40.606	0.000	0.000	0.000	0.000
38	A	38	TYR	0	-0.090	-0.041	7.210	-0.773	-0.773	0.000	0.000	0.000	0.000
39	A	39	ILE	0	-0.020	-0.018	12.343	1.990	1.990	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.801	-0.880	15.117	-19.112	-19.112	0.000	0.000	0.000	0.000
41	A	41	PHE	0	-0.008	-0.030	17.598	0.452	0.452	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.003	-0.002	20.021	-0.158	-0.158	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.809	0.930	22.620	11.169	11.169	0.000	0.000	0.000	0.000
44	A	44	PHE	0	0.013	-0.005	24.122	-0.105	-0.105	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.018	0.001	27.990	0.364	0.364	0.000	0.000	0.000	0.000
46	A	46	TRP	0	-0.032	-0.025	30.346	0.268	0.268	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.040	0.021	33.790	0.000	0.000	0.000	0.000	0.000	0.000
48	A	48	THR	0	-0.044	-0.032	31.122	0.048	0.048	0.000	0.000	0.000	0.000
49	A	49	SER	0	0.062	0.009	31.257	-0.043	-0.043	0.000	0.000	0.000	0.000
50	A	50	ALA	0	-0.038	-0.009	32.691	0.061	0.061	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.064	-0.029	35.097	0.267	0.267	0.000	0.000	0.000	0.000
52	A	52	ILE	0	-0.042	-0.006	29.798	0.004	0.004	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.806	-0.910	33.016	-9.300	-9.300	0.000	0.000	0.000	0.000
54	A	54	ARG	1	0.828	0.878	32.277	8.582	8.582	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.850	-0.920	31.395	-9.706	-9.706	0.000	0.000	0.000	0.000
56	A	56	VAL	0	0.005	-0.005	28.132	-0.452	-0.452	0.000	0.000	0.000	0.000
57	A	57	VAL	0	-0.030	-0.014	27.488	-0.516	-0.516	0.000	0.000	0.000	0.000
58	A	58	LYS	1	0.887	0.943	27.026	9.440	9.440	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.907	-0.943	24.480	-12.697	-12.697	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.792	0.877	22.958	11.709	11.709	0.000	0.000	0.000	0.000
61	A	61	ILE	0	0.004	0.010	22.032	-0.719	-0.719	0.000	0.000	0.000	0.000
62	A	62	ASN	0	-0.017	-0.006	21.861	-0.581	-0.581	0.000	0.000	0.000	0.000
63	A	63	TYR	0	-0.006	-0.015	18.868	-0.173	-0.173	0.000	0.000	0.000	0.000
64	A	64	TYR	0	-0.039	-0.052	17.366	-1.167	-1.167	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.945	0.979	17.120	12.509	12.509	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.953	-0.977	15.889	-17.414	-17.414	0.000	0.000	0.000	0.000
67	A	67	TRP	0	-0.056	-0.032	8.421	-1.851	-1.851	0.000	0.000	0.000	0.000
68	A	68	GLY	0	-0.030	-0.011	13.553	-0.765	-0.765	0.000	0.000	0.000	0.000
69	A	69	ILE	0	-0.078	-0.018	14.611	0.923	0.923	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.935	0.975	17.650	15.511	15.511	0.000	0.000	0.000	0.000
71	A	71	VAL	0	-0.004	-0.001	21.434	-0.026	-0.026	0.000	0.000	0.000	0.000
72	A	72	TYR	0	0.005	0.004	24.123	0.255	0.255	0.000	0.000	0.000	0.000
73	A	73	PRO	0	-0.009	0.005	27.667	-0.108	-0.108	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.034	0.010	30.682	0.036	0.036	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.047	0.020	31.976	0.273	0.273	0.000	0.000	0.000	0.000
76	A	76	THR	0	-0.058	-0.045	34.944	0.220	0.220	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.026	-0.010	34.595	0.292	0.292	0.000	0.000	0.000	0.000
78	A	78	PHE	0	0.046	0.037	36.576	0.182	0.182	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.736	-0.822	38.054	-7.796	-7.796	0.000	0.000	0.000	0.000
80	A	80	TYR	0	-0.020	-0.006	40.521	0.321	0.321	0.000	0.000	0.000	0.000
81	A	81	ALA	0	0.037	0.019	40.353	0.222	0.222	0.000	0.000	0.000	0.000
82	A	82	TYR	0	-0.006	0.005	42.066	0.225	0.225	0.000	0.000	0.000	0.000
83	A	83	SER	0	-0.074	-0.048	43.781	0.235	0.235	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.865	0.935	45.770	6.910	6.910	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.015	0.015	47.114	0.088	0.088	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.821	0.897	43.958	6.946	6.946	0.000	0.000	0.000	0.000
87	A	87	PHE	0	0.036	0.017	38.075	-0.147	-0.147	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.739	-0.860	40.249	-7.613	-7.613	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.907	-0.938	40.567	-7.264	-7.264	0.000	0.000	0.000	0.000
90	A	90	PHE	0	0.027	0.005	34.488	-0.149	-0.149	0.000	0.000	0.000	0.000
91	A	91	LEU	0	0.024	0.023	35.861	-0.261	-0.261	0.000	0.000	0.000	0.000
92	A	92	ASN	0	-0.017	-0.027	35.702	-0.261	-0.261	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.831	-0.885	35.418	-8.883	-8.883	0.000	0.000	0.000	0.000
94	A	94	CYS	0	-0.064	-0.033	32.069	-0.295	-0.295	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.857	-0.924	31.248	-10.425	-10.425	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.858	0.931	31.643	8.033	8.033	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.071	-0.042	30.518	-0.059	-0.059	0.000	0.000	0.000	0.000
98	A	98	GLY	0	0.008	0.014	27.742	-0.366	-0.366	0.000	0.000	0.000	0.000
99	A	99	PHE	0	-0.044	-0.018	26.409	-0.397	-0.397	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.822	-0.922	22.914	-13.363	-13.363	0.000	0.000	0.000	0.000
101	A	101	ALA	0	-0.025	-0.014	26.037	0.089	0.089	0.000	0.000	0.000	0.000
102	A	102	VAL	0	0.008	-0.010	27.859	0.228	0.228	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.768	-0.862	30.404	-10.405	-10.405	0.000	0.000	0.000	0.000
104	A	104	ILE	0	-0.040	-0.022	32.039	0.301	0.301	0.000	0.000	0.000	0.000
105	A	105	SER	0	-0.004	-0.031	35.627	-0.130	-0.130	0.000	0.000	0.000	0.000
106	A	106	ASP	-1	-0.818	-0.911	37.480	-7.613	-7.613	0.000	0.000	0.000	0.000
107	A	107	GLY	0	0.060	0.035	39.178	0.135	0.135	0.000	0.000	0.000	0.000
108	A	108	SER	0	-0.096	-0.074	40.157	0.079	0.079	0.000	0.000	0.000	0.000
109	A	109	SER	0	-0.090	-0.059	42.680	0.210	0.210	0.000	0.000	0.000	0.000
110	A	110	ASP	-1	-0.915	-0.966	44.557	-6.815	-6.815	0.000	0.000	0.000	0.000
111	A	111	ILE	0	-0.023	-0.007	41.868	0.055	0.055	0.000	0.000	0.000	0.000
112	A	112	SER	0	-0.050	-0.051	45.351	-0.055	-0.055	0.000	0.000	0.000	0.000
113	A	113	LEU	0	0.029	0.002	44.256	-0.114	-0.114	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.793	-0.896	44.630	-6.991	-6.991	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.856	-0.898	45.516	-6.797	-6.797	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.770	0.841	37.603	8.150	8.150	0.000	0.000	0.000	0.000
117	A	117	ASN	0	-0.013	-0.007	40.715	-0.352	-0.352	0.000	0.000	0.000	0.000
118	A	118	ASN	0	-0.031	-0.036	41.139	-0.210	-0.210	0.000	0.000	0.000	0.000
119	A	119	ALA	0	-0.049	-0.011	40.003	-0.048	-0.048	0.000	0.000	0.000	0.000
120	A	120	ILE	0	-0.001	0.002	35.525	-0.186	-0.186	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.923	0.978	36.802	7.256	7.256	0.000	0.000	0.000	0.000
122	A	122	ARG	1	0.905	0.947	38.212	7.283	7.283	0.000	0.000	0.000	0.000
123	A	123	ALA	0	0.000	0.001	34.562	-0.074	-0.074	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.835	0.906	30.445	10.105	10.105	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.932	-0.972	34.766	-8.235	-8.235	0.000	0.000	0.000	0.000
126	A	126	ASN	0	-0.156	-0.095	36.072	0.096	0.096	0.000	0.000	0.000	0.000
127	A	127	GLY	0	0.020	0.019	32.537	-0.144	-0.144	0.000	0.000	0.000	0.000
128	A	128	PHE	0	-0.037	-0.003	29.976	-0.324	-0.324	0.000	0.000	0.000	0.000
129	A	129	MET	0	-0.045	-0.017	23.376	-0.055	-0.055	0.000	0.000	0.000	0.000
130	A	130	VAL	0	-0.017	-0.018	28.555	0.091	0.091	0.000	0.000	0.000	0.000
131	A	131	LEU	0	0.007	0.017	25.747	-0.082	-0.082	0.000	0.000	0.000	0.000
132	A	132	THR	0	-0.015	-0.039	30.290	0.180	0.180	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-0.855	-0.937	31.934	-10.093	-10.093	0.000	0.000	0.000	0.000
134	A	134	VAL	0	-0.004	0.008	34.285	0.368	0.368	0.000	0.000	0.000	0.000
135	A	135	GLY	0	0.013	-0.015	36.550	-0.124	-0.124	0.000	0.000	0.000	0.000
136	A	136	LYS	1	0.811	0.928	38.734	7.432	7.432	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.793	0.896	34.739	9.055	9.055	0.000	0.000	0.000	0.000
138	A	138	MET	0	-0.021	-0.014	40.129	0.005	0.005	0.000	0.000	0.000	0.000
139	A	139	PRO	0	0.047	-0.002	42.195	0.072	0.072	0.000	0.000	0.000	0.000
140	A	140	ASP	-1	-0.863	-0.910	43.982	-6.439	-6.439	0.000	0.000	0.000	0.000
141	A	141	LYS	1	1.021	1.004	45.212	6.755	6.755	0.000	0.000	0.000	0.000
142	A	142	ASP	-1	-0.718	-0.839	40.450	-8.071	-8.071	0.000	0.000	0.000	0.000
143	A	143	LYS	1	0.808	0.884	43.456	6.438	6.438	0.000	0.000	0.000	0.000
144	A	144	GLN	0	-0.041	-0.024	45.947	0.055	0.055	0.000	0.000	0.000	0.000
145	A	145	LEU	0	-0.011	0.024	41.296	0.060	0.060	0.000	0.000	0.000	0.000
146	A	146	THR	0	0.000	-0.027	43.423	-0.166	-0.166	0.000	0.000	0.000	0.000
147	A	147	ILE	0	0.010	-0.007	38.894	-0.109	-0.109	0.000	0.000	0.000	0.000
148	A	148	ASP	-1	-0.844	-0.928	41.154	-7.415	-7.415	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.887	-0.921	43.414	-6.987	-6.987	0.000	0.000	0.000	0.000
150	A	150	ARG	1	0.799	0.881	38.323	7.930	7.930	0.000	0.000	0.000	0.000
151	A	151	ILE	0	0.015	0.013	38.368	-0.172	-0.172	0.000	0.000	0.000	0.000
152	A	152	LYS	1	0.866	0.935	39.517	6.894	6.894	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.016	-0.004	39.186	-0.007	-0.007	0.000	0.000	0.000	0.000
154	A	154	ILE	0	0.013	0.004	34.195	-0.110	-0.110	0.000	0.000	0.000	0.000
155	A	155	ASN	0	0.009	-0.001	36.307	-0.352	-0.352	0.000	0.000	0.000	0.000
156	A	156	PHE	0	0.032	0.023	38.300	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	157	ASP	-1	-0.717	-0.819	35.782	-8.544	-8.544	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.034	-0.016	31.924	-0.179	-0.179	0.000	0.000	0.000	0.000
159	A	159	ASP	-1	-0.950	-0.967	35.679	-8.067	-8.067	0.000	0.000	0.000	0.000
160	A	160	ALA	0	-0.078	-0.037	38.670	0.099	0.099	0.000	0.000	0.000	0.000
161	A	161	GLY	0	-0.005	-0.004	35.575	0.014	0.014	0.000	0.000	0.000	0.000
162	A	162	ALA	0	-0.026	-0.014	32.720	-0.247	-0.247	0.000	0.000	0.000	0.000
163	A	163	ASP	-1	-0.869	-0.911	27.637	-10.952	-10.952	0.000	0.000	0.000	0.000
164	A	164	TYR	0	-0.031	-0.027	23.204	-0.328	-0.328	0.000	0.000	0.000	0.000
165	A	165	VAL	0	-0.024	-0.003	29.151	0.282	0.282	0.000	0.000	0.000	0.000
166	A	166	ILE	0	-0.005	0.002	28.367	-0.225	-0.225	0.000	0.000	0.000	0.000
167	A	167	ILE	0	-0.012	-0.016	30.815	0.485	0.485	0.000	0.000	0.000	0.000
168	A	168	GLU	-1	-0.771	-0.862	31.790	-9.022	-9.022	0.000	0.000	0.000	0.000
169	A	169	GLY	0	0.009	-0.013	32.674	0.260	0.260	0.000	0.000	0.000	0.000
170	A	170	ARG	1	0.813	0.910	33.131	8.757	8.757	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.740	-0.853	29.561	-10.788	-10.788	0.000	0.000	0.000	0.000
172	A	172	SER	0	-0.062	-0.031	31.331	-0.154	-0.154	0.000	0.000	0.000	0.000
173	A	173	GLY	0	0.085	0.054	32.425	-0.070	-0.070	0.000	0.000	0.000	0.000
174	A	174	LYS	1	0.959	0.962	33.249	8.982	8.982	0.000	0.000	0.000	0.000
175	A	175	GLY	0	-0.068	-0.040	37.003	0.133	0.133	0.000	0.000	0.000	0.000
176	A	176	LYS	1	0.712	0.853	36.780	8.872	8.872	0.000	0.000	0.000	0.000
177	A	177	GLY	0	0.086	0.049	37.131	-0.237	-0.237	0.000	0.000	0.000	0.000
178	A	178	LEU	0	0.032	0.020	33.203	0.205	0.205	0.000	0.000	0.000	0.000
179	A	179	PHE	0	-0.018	0.009	30.889	-0.014	-0.014	0.000	0.000	0.000	0.000
180	A	180	ASP	-1	-0.804	-0.904	36.855	-8.074	-8.074	0.000	0.000	0.000	0.000
181	A	181	LYS	1	0.818	0.883	38.955	7.355	7.355	0.000	0.000	0.000	0.000
182	A	182	GLU	-1	-0.959	-0.963	38.964	-7.892	-7.892	0.000	0.000	0.000	0.000
183	A	183	GLY	0	-0.023	-0.005	35.363	-0.206	-0.206	0.000	0.000	0.000	0.000
184	A	184	LYS	1	0.931	0.987	34.123	8.105	8.105	0.000	0.000	0.000	0.000
185	A	185	VAL	0	0.049	0.016	31.285	0.175	0.175	0.000	0.000	0.000	0.000
186	A	186	LYS	1	0.765	0.874	34.683	8.151	8.151	0.000	0.000	0.000	0.000
187	A	187	GLU	-1	-0.803	-0.903	34.332	-9.405	-9.405	0.000	0.000	0.000	0.000
188	A	188	ASN	0	-0.010	-0.013	36.874	-0.084	-0.084	0.000	0.000	0.000	0.000
189	A	189	GLU	-1	-0.816	-0.911	38.657	-7.928	-7.928	0.000	0.000	0.000	0.000
190	A	190	LEU	0	0.012	0.011	31.272	-0.025	-0.025	0.000	0.000	0.000	0.000
191	A	191	ASP	-1	-0.820	-0.905	35.150	-8.963	-8.963	0.000	0.000	0.000	0.000
192	A	192	VAL	0	-0.103	-0.050	36.984	0.072	0.072	0.000	0.000	0.000	0.000
193	A	193	LEU	0	0.032	0.016	34.182	0.060	0.060	0.000	0.000	0.000	0.000
194	A	194	ALA	0	-0.017	-0.015	33.157	-0.071	-0.071	0.000	0.000	0.000	0.000
195	A	195	LYS	1	0.900	0.960	33.953	7.856	7.856	0.000	0.000	0.000	0.000
196	A	196	ASN	0	-0.068	-0.037	36.576	0.296	0.296	0.000	0.000	0.000	0.000
197	A	197	VAL	0	0.002	0.011	33.349	0.126	0.126	0.000	0.000	0.000	0.000
198	A	198	ASP	-1	-0.814	-0.905	29.452	-11.089	-11.089	0.000	0.000	0.000	0.000
199	A	199	ILE	0	0.011	-0.007	26.822	-0.117	-0.117	0.000	0.000	0.000	0.000
200	A	200	ASN	0	-0.055	-0.029	24.987	-0.779	-0.779	0.000	0.000	0.000	0.000
201	A	201	LYS	1	0.935	0.973	26.088	10.644	10.644	0.000	0.000	0.000	0.000
202	A	202	VAL	0	-0.012	0.007	28.825	0.125	0.125	0.000	0.000	0.000	0.000
203	A	203	ILE	0	0.021	0.016	24.527	-0.538	-0.538	0.000	0.000	0.000	0.000
204	A	204	PHE	0	0.012	0.001	26.911	0.620	0.620	0.000	0.000	0.000	0.000
205	A	205	GLU	-1	-0.753	-0.866	27.034	-10.729	-10.729	0.000	0.000	0.000	0.000
206	A	206	ALA	0	-0.010	-0.014	25.916	0.403	0.403	0.000	0.000	0.000	0.000
207	A	207	PRO	0	0.007	0.024	26.096	-0.457	-0.457	0.000	0.000	0.000	0.000
208	A	208	GLN	0	-0.059	-0.034	26.659	-0.222	-0.222	0.000	0.000	0.000	0.000
209	A	209	LYS	1	0.882	0.934	23.791	12.567	12.567	0.000	0.000	0.000	0.000
210	A	210	SER	0	-0.021	-0.025	25.872	-0.261	-0.261	0.000	0.000	0.000	0.000
211	A	211	GLN	0	-0.024	-0.022	28.569	-0.159	-0.159	0.000	0.000	0.000	0.000
212	A	212	GLN	0	0.001	0.000	22.738	-0.489	-0.489	0.000	0.000	0.000	0.000
213	A	213	VAL	0	-0.003	0.006	24.361	-0.211	-0.211	0.000	0.000	0.000	0.000
214	A	214	ALA	0	-0.015	-0.005	25.488	0.012	0.012	0.000	0.000	0.000	0.000
215	A	215	PHE	0	0.003	-0.010	26.085	0.210	0.210	0.000	0.000	0.000	0.000
216	A	216	ILE	0	0.008	0.008	20.325	0.018	0.018	0.000	0.000	0.000	0.000
217	A	217	LEU	0	-0.047	-0.028	24.071	0.031	0.031	0.000	0.000	0.000	0.000
218	A	218	LYS	1	0.768	0.896	26.634	9.873	9.873	0.000	0.000	0.000	0.000
219	A	219	PHE	0	-0.030	-0.033	26.114	0.307	0.307	0.000	0.000	0.000	0.000
220	A	220	GLY	0	0.071	0.052	23.038	-0.203	-0.203	0.000	0.000	0.000	0.000
221	A	221	SER	0	-0.016	-0.043	17.641	0.444	0.444	0.000	0.000	0.000	0.000
222	A	222	SER	0	0.045	0.033	18.914	-0.826	-0.826	0.000	0.000	0.000	0.000
223	A	223	VAL	0	-0.060	-0.014	20.747	0.321	0.321	0.000	0.000	0.000	0.000
224	A	224	ASN	0	0.038	0.038	21.745	-1.342	-1.342	0.000	0.000	0.000	0.000
225	A	225	LEU	0	-0.036	-0.021	21.950	0.758	0.758	0.000	0.000	0.000	0.000
226	A	226	ALA	0	0.063	0.023	22.865	-0.455	-0.455	0.000	0.000	0.000	0.000
227	A	227	ASN	0	-0.098	-0.068	25.180	0.110	0.110	0.000	0.000	0.000	0.000
228	A	228	ILE	0	0.019	0.027	19.797	0.190	0.190	0.000	0.000	0.000	0.000
229	A	229	ALA	0	0.053	0.024	22.801	-0.036	-0.036	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.044	0.013	20.142	-0.557	-0.557	0.000	0.000	0.000	0.000
231	A	231	ASP	-1	-0.895	-0.939	18.680	-15.018	-15.018	0.000	0.000	0.000	0.000
232	A	232	GLU	-1	-0.931	-0.973	19.430	-13.995	-13.995	0.000	0.000	0.000	0.000
233	A	233	VAL	0	0.038	0.027	14.294	-0.220	-0.220	0.000	0.000	0.000	0.000
234	A	234	ILE	0	0.024	0.011	11.796	-0.680	-0.680	0.000	0.000	0.000	0.000
235	A	235	SER	0	-0.039	0.003	15.073	-0.141	-0.141	0.000	0.000	0.000	0.000
236	A	236	LEU	0	0.036	0.014	17.673	0.147	0.147	0.000	0.000	0.000	0.000
237	A	237	GLU	-1	-0.717	-0.837	11.141	-25.771	-25.771	0.000	0.000	0.000	0.000
238	A	238	THR	0	-0.062	-0.052	13.677	0.151	0.151	0.000	0.000	0.000	0.000
239	A	239	LEU	0	-0.069	-0.027	15.415	0.635	0.635	0.000	0.000	0.000	0.000
240	A	240	ARG	1	0.847	0.915	15.576	18.113	18.113	0.000	0.000	0.000	0.000
241	A	241	ARG	1	0.936	0.995	8.469	28.057	28.057	0.000	0.000	0.000	0.000
242	A	242	GLY	0	0.042	0.044	15.219	0.075	0.075	0.000	0.000	0.000	0.000
243	A	243	LEU	0	-0.039	-0.035	11.949	0.257	0.257	0.000	0.000	0.000	0.000
244	A	244	ARG	1	0.910	0.952	16.409	14.740	14.740	0.000	0.000	0.000	0.000
245	A	245	GLY	0	0.006	-0.010	19.533	0.291	0.291	0.000	0.000	0.000	0.000
246	A	246	ASP	-1	-0.839	-0.906	22.748	-12.309	-12.309	0.000	0.000	0.000	0.000
247	A	247	THR	0	0.008	-0.023	20.183	0.521	0.521	0.000	0.000	0.000	0.000
248	A	248	PHE	0	-0.042	0.007	18.389	-0.181	-0.181	0.000	0.000	0.000	0.000
249	A	249	GLY	0	-0.010	-0.010	20.748	0.665	0.665	0.000	0.000	0.000	0.000
250	A	250	LYS	1	0.815	0.906	22.500	12.129	12.129	0.000	0.000	0.000	0.000
251	A	251	VAL	-1	-0.891	-0.924	18.523	-14.590	-14.590	0.000	0.000	0.000	0.000

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