FMO DATABASE

FMODB ID: 5GVNZ

Calculation Name: 1F75-A-Xray549

Preferred Name:

Target Type:

Ligand Name: sulfate ion

Ligand 3-letter code: SO4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1F75

Chain ID: A

ChEMBL ID:

UniProt ID: O82827

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	217
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2681086.429816
FMO2-HF: Nuclear repulsion	2593389.26218
FMO2-HF: Total energy	-87697.167637
FMO2-MP2: Total energy	-87954.01499

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:14:ASN)

Summations of interaction energy for fragment #1(A:14:ASN)

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.
-197.04	-184.682	12.323	-10.541	-14.137	-0.088

Interaction energy analysis for fragmet #1(A:14:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.813 / q_NPA : 0.903

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	16	ASN	0	0.024	-0.007	3.720	4.605	6.532	0.045	-0.615	-1.356	0.002
4	A	17	ALA	0	0.029	0.025	4.683	2.962	2.980	-0.001	-0.010	-0.006	0.000
7	A	20	ILE	0	0.010	0.033	3.254	-4.379	-3.539	0.097	-0.280	-0.658	0.002
50	A	63	LEU	0	-0.070	-0.033	4.448	-1.059	-0.944	-0.001	-0.005	-0.108	0.000
208	A	233	ALA	0	0.015	0.009	2.773	-3.926	-3.117	0.405	-0.396	-0.818	0.003
209	A	234	GLN	0	0.009	0.022	2.081	-25.207	-24.431	4.049	-2.333	-2.492	-0.040
210	A	235	CYS	0	-0.042	-0.027	4.904	-0.297	-0.240	-0.001	-0.004	-0.052	0.000
211	A	236	ILE	0	0.005	0.001	2.520	0.305	1.224	1.080	-0.466	-1.533	0.001
212	A	237	SER	0	-0.034	-0.039	2.267	-14.260	-10.992	2.141	-2.214	-3.195	-0.022
213	A	238	ILE	0	-0.046	-0.022	4.052	3.895	4.053	0.005	-0.072	-0.090	0.000
215	A	240	GLN	0	-0.019	-0.017	2.171	-22.684	-20.504	4.487	-3.414	-3.253	-0.028
217	A	242	ARG	0	-0.009	0.012	3.300	-38.581	-37.290	0.017	-0.732	-0.576	-0.006
5	A	18	ALA	0	0.001	-0.001	7.541	0.034	0.034	0.000	0.000	0.000	0.000
6	A	19	GLN	0	-0.019	-0.023	5.911	-0.316	-0.316	0.000	0.000	0.000	0.000
8	A	21	PRO	0	-0.018	-0.001	6.141	2.208	2.208	0.000	0.000	0.000	0.000
9	A	22	LYS	1	0.919	0.954	9.007	17.523	17.523	0.000	0.000	0.000	0.000
10	A	23	HIS	0	-0.051	-0.026	12.179	0.857	0.857	0.000	0.000	0.000	0.000
11	A	24	ILE	0	0.030	0.032	7.211	-0.593	-0.593	0.000	0.000	0.000	0.000
12	A	25	ALA	0	0.002	0.003	11.734	1.255	1.255	0.000	0.000	0.000	0.000
13	A	26	ILE	0	-0.005	-0.011	11.347	-0.834	-0.834	0.000	0.000	0.000	0.000
14	A	27	ILE	0	-0.010	0.002	15.242	1.086	1.086	0.000	0.000	0.000	0.000
15	A	28	MET	0	-0.039	-0.012	17.228	-0.580	-0.580	0.000	0.000	0.000	0.000
16	A	29	ASP	-1	-0.713	-0.843	18.999	-11.861	-11.861	0.000	0.000	0.000	0.000
17	A	30	GLY	0	0.016	-0.001	20.491	-0.365	-0.365	0.000	0.000	0.000	0.000
18	A	31	ASN	0	0.063	0.011	21.975	-0.205	-0.205	0.000	0.000	0.000	0.000
19	A	32	GLY	0	-0.048	-0.042	23.948	0.269	0.269	0.000	0.000	0.000	0.000
20	A	33	ARG	1	0.840	0.925	23.637	12.620	12.620	0.000	0.000	0.000	0.000
21	A	34	TRP	0	0.036	0.009	21.306	0.854	0.854	0.000	0.000	0.000	0.000
22	A	35	ALA	0	-0.028	-0.009	24.518	0.232	0.232	0.000	0.000	0.000	0.000
23	A	36	LYS	1	0.954	0.988	27.699	10.348	10.348	0.000	0.000	0.000	0.000
24	A	37	GLN	0	0.018	0.012	26.069	0.486	0.486	0.000	0.000	0.000	0.000
25	A	38	LYS	1	0.929	0.968	23.484	12.501	12.501	0.000	0.000	0.000	0.000
26	A	39	LYS	1	0.903	0.959	28.018	9.950	9.950	0.000	0.000	0.000	0.000
27	A	40	MET	0	0.000	0.009	27.109	0.314	0.314	0.000	0.000	0.000	0.000
28	A	41	PRO	0	0.050	0.013	31.378	-0.070	-0.070	0.000	0.000	0.000	0.000
29	A	42	ARG	1	1.007	1.000	27.402	9.982	9.982	0.000	0.000	0.000	0.000
30	A	43	ILE	0	0.009	0.005	29.001	-0.309	-0.309	0.000	0.000	0.000	0.000
31	A	44	LYS	1	0.967	0.978	28.242	9.868	9.868	0.000	0.000	0.000	0.000
32	A	45	GLY	0	0.072	0.033	25.211	-0.287	-0.287	0.000	0.000	0.000	0.000
33	A	46	HIS	0	-0.030	-0.006	24.234	-0.545	-0.545	0.000	0.000	0.000	0.000
34	A	47	TYR	0	0.015	-0.006	24.499	-0.291	-0.291	0.000	0.000	0.000	0.000
35	A	48	GLU	-1	-0.879	-0.931	21.568	-13.141	-13.141	0.000	0.000	0.000	0.000
36	A	49	GLY	0	0.062	0.032	20.360	-0.606	-0.606	0.000	0.000	0.000	0.000
37	A	50	MET	0	-0.064	-0.038	19.941	-0.376	-0.376	0.000	0.000	0.000	0.000
38	A	51	GLN	0	-0.059	-0.030	19.510	0.090	0.090	0.000	0.000	0.000	0.000
39	A	52	THR	0	0.013	-0.010	14.918	-0.390	-0.390	0.000	0.000	0.000	0.000
40	A	53	VAL	0	-0.003	0.013	15.721	-0.756	-0.756	0.000	0.000	0.000	0.000
41	A	54	ARG	1	0.913	0.982	16.623	12.079	12.079	0.000	0.000	0.000	0.000
42	A	55	LYS	1	0.878	0.963	14.040	16.862	16.862	0.000	0.000	0.000	0.000
43	A	56	ILE	0	0.023	0.010	10.388	-0.757	-0.757	0.000	0.000	0.000	0.000
44	A	57	THR	0	-0.034	-0.027	11.885	-0.570	-0.570	0.000	0.000	0.000	0.000
45	A	58	ARG	1	0.768	0.847	13.871	14.448	14.448	0.000	0.000	0.000	0.000
46	A	59	TYR	0	0.076	0.034	5.169	0.516	0.516	0.000	0.000	0.000	0.000
47	A	60	ALA	0	0.013	0.006	8.795	-1.382	-1.382	0.000	0.000	0.000	0.000
48	A	61	SER	0	-0.023	-0.012	9.858	-0.131	-0.131	0.000	0.000	0.000	0.000
49	A	62	ASP	-1	-0.935	-0.962	10.639	-18.696	-18.696	0.000	0.000	0.000	0.000
51	A	64	GLY	0	-0.025	0.000	7.983	-0.587	-0.587	0.000	0.000	0.000	0.000
52	A	65	VAL	0	-0.051	-0.019	7.935	0.325	0.325	0.000	0.000	0.000	0.000
53	A	66	LYS	1	0.930	0.962	10.448	18.096	18.096	0.000	0.000	0.000	0.000
54	A	67	TYR	0	-0.004	-0.004	13.606	0.996	0.996	0.000	0.000	0.000	0.000
55	A	68	LEU	0	0.027	0.015	11.753	-1.134	-1.134	0.000	0.000	0.000	0.000
56	A	69	THR	0	-0.011	-0.022	14.460	1.185	1.185	0.000	0.000	0.000	0.000
57	A	70	LEU	0	-0.017	-0.011	14.980	-0.629	-0.629	0.000	0.000	0.000	0.000
58	A	71	TYR	0	-0.024	-0.018	18.325	0.788	0.788	0.000	0.000	0.000	0.000
59	A	72	ALA	0	-0.036	-0.018	20.495	-0.472	-0.472	0.000	0.000	0.000	0.000
60	A	73	PHE	-1	-0.914	-0.956	23.007	-11.032	-11.032	0.000	0.000	0.000	0.000
61	A	86	ASN	0	0.038	0.004	38.657	-0.035	-0.035	0.000	0.000	0.000	0.000
62	A	87	TYR	0	0.073	0.021	33.817	-0.201	-0.201	0.000	0.000	0.000	0.000
63	A	88	LEU	0	0.003	0.001	32.119	-0.165	-0.165	0.000	0.000	0.000	0.000
64	A	89	MET	0	0.005	0.005	32.219	-0.230	-0.230	0.000	0.000	0.000	0.000
65	A	90	LYS	1	0.890	0.962	33.591	7.677	7.677	0.000	0.000	0.000	0.000
66	A	91	LEU	0	-0.023	0.002	29.419	-0.107	-0.107	0.000	0.000	0.000	0.000
67	A	92	PRO	0	0.026	0.010	27.233	-0.229	-0.229	0.000	0.000	0.000	0.000
68	A	93	GLY	0	0.061	0.035	27.769	-0.188	-0.188	0.000	0.000	0.000	0.000
69	A	94	ASP	-1	-0.843	-0.920	30.026	-8.657	-8.657	0.000	0.000	0.000	0.000
70	A	95	PHE	0	-0.032	-0.002	21.005	-0.031	-0.031	0.000	0.000	0.000	0.000
71	A	96	LEU	0	0.027	0.016	24.468	-0.190	-0.190	0.000	0.000	0.000	0.000
72	A	97	ASN	0	-0.029	-0.031	26.919	-0.100	-0.100	0.000	0.000	0.000	0.000
73	A	98	THR	0	-0.074	-0.045	27.737	-0.020	-0.020	0.000	0.000	0.000	0.000
74	A	99	PHE	0	-0.011	-0.002	18.570	-0.104	-0.104	0.000	0.000	0.000	0.000
75	A	100	LEU	0	0.020	0.017	24.178	-0.267	-0.267	0.000	0.000	0.000	0.000
76	A	101	PRO	0	-0.005	-0.011	25.881	-0.090	-0.090	0.000	0.000	0.000	0.000
77	A	102	GLU	-1	-0.729	-0.829	19.813	-13.515	-13.515	0.000	0.000	0.000	0.000
78	A	103	LEU	0	-0.024	-0.015	19.964	-0.334	-0.334	0.000	0.000	0.000	0.000
79	A	104	ILE	0	0.002	0.005	22.248	-0.146	-0.146	0.000	0.000	0.000	0.000
80	A	105	GLU	-1	-0.945	-0.969	23.140	-11.402	-11.402	0.000	0.000	0.000	0.000
81	A	106	LYS	1	0.850	0.925	18.242	13.641	13.641	0.000	0.000	0.000	0.000
82	A	107	ASN	0	0.002	0.009	18.950	-0.205	-0.205	0.000	0.000	0.000	0.000
83	A	108	VAL	0	0.017	0.014	17.573	-0.338	-0.338	0.000	0.000	0.000	0.000
84	A	109	LYS	1	0.889	0.960	19.897	11.518	11.518	0.000	0.000	0.000	0.000
85	A	110	VAL	0	-0.024	-0.012	20.848	-0.490	-0.490	0.000	0.000	0.000	0.000
86	A	111	GLU	-1	-0.816	-0.925	22.050	-10.218	-10.218	0.000	0.000	0.000	0.000
87	A	112	THR	0	-0.032	-0.018	23.427	-0.059	-0.059	0.000	0.000	0.000	0.000
88	A	113	ILE	0	0.002	0.019	22.179	0.192	0.192	0.000	0.000	0.000	0.000
89	A	114	GLY	0	0.014	0.006	25.756	-0.099	-0.099	0.000	0.000	0.000	0.000
90	A	115	PHE	0	-0.014	-0.005	28.797	0.096	0.096	0.000	0.000	0.000	0.000
91	A	116	ILE	0	0.013	-0.022	29.143	0.179	0.179	0.000	0.000	0.000	0.000
92	A	117	ASP	-1	-0.910	-0.944	32.153	-7.570	-7.570	0.000	0.000	0.000	0.000
93	A	118	ASP	-1	-0.881	-0.937	35.487	-7.725	-7.725	0.000	0.000	0.000	0.000
94	A	119	LEU	0	-0.078	-0.020	30.391	0.016	0.016	0.000	0.000	0.000	0.000
95	A	120	PRO	0	0.020	-0.007	34.734	0.176	0.176	0.000	0.000	0.000	0.000
96	A	121	ASP	-1	-0.862	-0.932	36.007	-7.487	-7.487	0.000	0.000	0.000	0.000
97	A	122	HIS	0	-0.058	-0.035	34.329	0.181	0.181	0.000	0.000	0.000	0.000
98	A	123	THR	0	0.015	-0.030	30.588	-0.150	-0.150	0.000	0.000	0.000	0.000
99	A	124	LYS	1	0.864	0.939	32.144	7.539	7.539	0.000	0.000	0.000	0.000
100	A	125	LYS	1	0.980	0.989	33.591	7.489	7.489	0.000	0.000	0.000	0.000
101	A	126	ALA	0	0.010	0.020	30.775	-0.069	-0.069	0.000	0.000	0.000	0.000
102	A	127	VAL	0	0.016	0.005	28.161	-0.250	-0.250	0.000	0.000	0.000	0.000
103	A	128	LEU	0	-0.010	-0.004	29.518	-0.171	-0.171	0.000	0.000	0.000	0.000
104	A	129	GLU	-1	-0.891	-0.938	31.573	-8.475	-8.475	0.000	0.000	0.000	0.000
105	A	130	ALA	0	0.016	-0.004	26.530	-0.081	-0.081	0.000	0.000	0.000	0.000
106	A	131	LYS	1	0.852	0.944	26.670	9.917	9.917	0.000	0.000	0.000	0.000
107	A	132	GLU	-1	-0.811	-0.891	28.153	-8.618	-8.618	0.000	0.000	0.000	0.000
108	A	133	LYS	1	0.817	0.883	29.742	8.544	8.544	0.000	0.000	0.000	0.000
109	A	134	THR	0	0.012	-0.001	24.475	-0.220	-0.220	0.000	0.000	0.000	0.000
110	A	135	LYS	1	0.787	0.896	25.487	8.362	8.362	0.000	0.000	0.000	0.000
111	A	136	HIS	0	0.004	-0.008	27.024	-0.190	-0.190	0.000	0.000	0.000	0.000
112	A	137	ASN	0	-0.063	-0.022	22.439	0.270	0.270	0.000	0.000	0.000	0.000
113	A	138	THR	0	-0.044	-0.032	21.544	-0.122	-0.122	0.000	0.000	0.000	0.000
114	A	139	GLY	0	0.010	0.027	17.550	-0.365	-0.365	0.000	0.000	0.000	0.000
115	A	140	LEU	0	-0.009	0.001	12.881	0.134	0.134	0.000	0.000	0.000	0.000
116	A	141	THR	0	-0.016	-0.011	16.003	1.012	1.012	0.000	0.000	0.000	0.000
117	A	142	LEU	0	-0.009	-0.006	16.434	-0.575	-0.575	0.000	0.000	0.000	0.000
118	A	143	VAL	0	0.001	-0.003	18.249	0.808	0.808	0.000	0.000	0.000	0.000
119	A	144	PHE	0	0.013	-0.005	19.854	-0.378	-0.378	0.000	0.000	0.000	0.000
120	A	145	ALA	0	-0.001	-0.004	22.082	0.459	0.459	0.000	0.000	0.000	0.000
121	A	146	LEU	0	-0.026	-0.023	23.741	0.102	0.102	0.000	0.000	0.000	0.000
122	A	147	ASN	0	-0.034	-0.020	27.221	0.136	0.136	0.000	0.000	0.000	0.000
123	A	148	TYR	0	-0.017	-0.020	24.047	0.056	0.056	0.000	0.000	0.000	0.000
124	A	149	GLY	0	0.041	0.014	27.701	-0.056	-0.056	0.000	0.000	0.000	0.000
125	A	150	GLY	0	0.014	0.011	27.129	0.280	0.280	0.000	0.000	0.000	0.000
126	A	151	ARG	1	0.963	0.966	27.854	9.583	9.583	0.000	0.000	0.000	0.000
127	A	152	LYS	1	0.938	0.987	31.405	8.511	8.511	0.000	0.000	0.000	0.000
128	A	153	GLU	-1	-0.754	-0.845	26.574	-10.657	-10.657	0.000	0.000	0.000	0.000
129	A	154	ILE	0	0.044	0.022	28.514	0.210	0.210	0.000	0.000	0.000	0.000
130	A	155	ILE	0	-0.019	-0.015	31.992	0.218	0.218	0.000	0.000	0.000	0.000
131	A	156	SER	0	-0.003	-0.017	33.795	0.292	0.292	0.000	0.000	0.000	0.000
132	A	157	ALA	0	0.032	0.023	32.305	0.192	0.192	0.000	0.000	0.000	0.000
133	A	158	VAL	0	-0.012	-0.011	34.461	0.176	0.176	0.000	0.000	0.000	0.000
134	A	159	GLN	0	-0.046	-0.030	37.330	0.132	0.132	0.000	0.000	0.000	0.000
135	A	160	LEU	0	-0.006	0.002	35.171	0.192	0.192	0.000	0.000	0.000	0.000
136	A	161	ILE	0	0.020	0.014	34.947	0.151	0.151	0.000	0.000	0.000	0.000
137	A	162	ALA	0	-0.016	-0.005	39.285	0.166	0.166	0.000	0.000	0.000	0.000
138	A	163	GLU	-1	-0.912	-0.964	42.472	-6.331	-6.331	0.000	0.000	0.000	0.000
139	A	164	ARG	1	0.849	0.924	38.889	7.538	7.538	0.000	0.000	0.000	0.000
140	A	165	TYR	0	-0.007	0.005	43.202	0.132	0.132	0.000	0.000	0.000	0.000
141	A	166	LYS	1	0.883	0.946	44.811	6.272	6.272	0.000	0.000	0.000	0.000
142	A	167	SER	0	-0.055	-0.054	45.929	0.137	0.137	0.000	0.000	0.000	0.000
143	A	168	GLY	0	-0.018	-0.002	47.615	0.099	0.099	0.000	0.000	0.000	0.000
144	A	169	GLU	-1	-0.908	-0.936	43.446	-6.880	-6.880	0.000	0.000	0.000	0.000
145	A	170	ILE	0	-0.064	-0.020	40.219	-0.135	-0.135	0.000	0.000	0.000	0.000
146	A	171	SER	0	-0.021	-0.045	43.549	0.205	0.205	0.000	0.000	0.000	0.000
147	A	172	LEU	0	-0.037	-0.030	42.635	-0.136	-0.136	0.000	0.000	0.000	0.000
148	A	173	ASP	-1	-0.892	-0.925	41.261	-7.322	-7.322	0.000	0.000	0.000	0.000
149	A	174	GLU	-1	-0.846	-0.914	38.880	-7.593	-7.593	0.000	0.000	0.000	0.000
150	A	175	ILE	0	-0.027	0.001	37.254	-0.284	-0.284	0.000	0.000	0.000	0.000
151	A	176	SER	0	0.006	0.003	34.567	-0.104	-0.104	0.000	0.000	0.000	0.000
152	A	177	GLU	-1	-0.924	-0.982	29.390	-10.205	-10.205	0.000	0.000	0.000	0.000
153	A	178	THR	0	-0.039	-0.022	29.801	-0.146	-0.146	0.000	0.000	0.000	0.000
154	A	179	HIS	1	0.875	0.931	30.499	8.366	8.366	0.000	0.000	0.000	0.000
155	A	180	PHE	0	0.019	0.025	29.700	0.072	0.072	0.000	0.000	0.000	0.000
156	A	181	ASN	0	0.049	0.008	24.781	-0.011	-0.011	0.000	0.000	0.000	0.000
157	A	182	GLU	-1	-0.904	-0.961	28.533	-8.868	-8.868	0.000	0.000	0.000	0.000
158	A	183	TYR	0	-0.033	-0.005	31.197	0.306	0.306	0.000	0.000	0.000	0.000
159	A	184	LEU	0	-0.054	-0.003	26.600	0.093	0.093	0.000	0.000	0.000	0.000
160	A	185	PHE	0	-0.033	-0.037	26.414	0.035	0.035	0.000	0.000	0.000	0.000
161	A	186	THR	0	-0.013	-0.010	22.315	-0.067	-0.067	0.000	0.000	0.000	0.000
162	A	187	ALA	0	0.019	0.038	24.278	-0.304	-0.304	0.000	0.000	0.000	0.000
163	A	188	ASN	0	-0.064	-0.034	25.093	0.011	0.011	0.000	0.000	0.000	0.000
164	A	189	MET	0	-0.050	-0.021	19.197	-0.120	-0.120	0.000	0.000	0.000	0.000
165	A	190	PRO	0	-0.016	0.002	17.130	0.200	0.200	0.000	0.000	0.000	0.000
166	A	191	ASP	-1	-0.823	-0.901	18.733	-13.262	-13.262	0.000	0.000	0.000	0.000
167	A	192	PRO	0	-0.091	-0.038	14.607	-0.556	-0.556	0.000	0.000	0.000	0.000
168	A	193	GLU	-1	-0.742	-0.863	11.306	-20.092	-20.092	0.000	0.000	0.000	0.000
169	A	194	LEU	0	-0.020	-0.002	7.723	-0.865	-0.865	0.000	0.000	0.000	0.000
170	A	195	LEU	0	-0.011	0.000	11.691	0.857	0.857	0.000	0.000	0.000	0.000
171	A	196	ILE	0	0.001	-0.002	8.922	-0.719	-0.719	0.000	0.000	0.000	0.000
172	A	197	ARG	1	0.788	0.881	13.408	14.795	14.795	0.000	0.000	0.000	0.000
173	A	198	THR	0	0.033	0.026	14.893	-0.237	-0.237	0.000	0.000	0.000	0.000
174	A	199	SER	0	-0.068	-0.061	16.868	1.021	1.021	0.000	0.000	0.000	0.000
175	A	200	GLY	0	0.020	0.025	18.283	0.752	0.752	0.000	0.000	0.000	0.000
176	A	201	GLU	-1	-0.873	-0.911	19.602	-11.639	-11.639	0.000	0.000	0.000	0.000
177	A	202	GLU	-1	-0.900	-0.945	19.451	-15.718	-15.718	0.000	0.000	0.000	0.000
178	A	203	ARG	1	0.745	0.860	21.228	12.201	12.201	0.000	0.000	0.000	0.000
179	A	204	LEU	0	0.072	0.056	21.411	-0.155	-0.155	0.000	0.000	0.000	0.000
180	A	205	SER	0	-0.069	-0.059	22.888	0.586	0.586	0.000	0.000	0.000	0.000
181	A	206	ASN	0	0.014	0.008	25.259	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	207	PHE	0	0.056	0.025	18.313	0.410	0.410	0.000	0.000	0.000	0.000
183	A	208	LEU	0	0.067	0.029	18.895	-0.346	-0.346	0.000	0.000	0.000	0.000
184	A	209	ILE	0	-0.020	-0.009	22.406	-0.197	-0.197	0.000	0.000	0.000	0.000
185	A	210	TRP	0	0.044	0.035	24.728	0.098	0.098	0.000	0.000	0.000	0.000
186	A	211	GLN	0	0.064	0.015	20.786	-0.260	-0.260	0.000	0.000	0.000	0.000
187	A	212	CYS	0	-0.057	-0.033	19.112	-0.687	-0.687	0.000	0.000	0.000	0.000
188	A	213	SER	0	-0.060	-0.034	20.105	-0.241	-0.241	0.000	0.000	0.000	0.000
189	A	214	TYR	0	-0.026	-0.020	19.675	0.199	0.199	0.000	0.000	0.000	0.000
190	A	215	SER	0	-0.048	-0.023	15.301	-0.366	-0.366	0.000	0.000	0.000	0.000
191	A	216	GLU	-1	-0.892	-0.950	12.096	-21.375	-21.375	0.000	0.000	0.000	0.000
192	A	217	PHE	0	-0.038	-0.021	13.957	0.520	0.520	0.000	0.000	0.000	0.000
193	A	218	VAL	0	-0.016	-0.009	9.618	-0.519	-0.519	0.000	0.000	0.000	0.000
194	A	219	PHE	0	0.019	0.012	12.883	0.624	0.624	0.000	0.000	0.000	0.000
195	A	220	ILE	0	-0.002	-0.004	10.480	-0.806	-0.806	0.000	0.000	0.000	0.000
196	A	221	ASP	-1	-0.896	-0.968	14.357	-14.477	-14.477	0.000	0.000	0.000	0.000
197	A	222	GLU	-1	-0.826	-0.880	13.000	-20.676	-20.676	0.000	0.000	0.000	0.000
198	A	223	PHE	0	-0.004	-0.026	16.982	0.222	0.222	0.000	0.000	0.000	0.000
199	A	224	TRP	0	0.020	0.011	13.691	-0.452	-0.452	0.000	0.000	0.000	0.000
200	A	225	PRO	0	-0.050	-0.044	17.275	-0.307	-0.307	0.000	0.000	0.000	0.000
201	A	226	ASP	-1	-0.866	-0.926	17.202	-14.562	-14.562	0.000	0.000	0.000	0.000
202	A	227	PHE	0	0.001	0.023	9.910	-0.693	-0.693	0.000	0.000	0.000	0.000
203	A	228	ASN	0	-0.056	-0.040	10.656	-0.450	-0.450	0.000	0.000	0.000	0.000
204	A	229	GLU	-1	-0.809	-0.928	9.008	-21.853	-21.853	0.000	0.000	0.000	0.000
205	A	230	GLU	-1	-0.897	-0.940	6.775	-29.352	-29.352	0.000	0.000	0.000	0.000
206	A	231	SER	0	0.005	-0.031	6.230	-4.980	-4.980	0.000	0.000	0.000	0.000
207	A	232	LEU	0	0.009	0.013	5.966	-1.313	-1.313	0.000	0.000	0.000	0.000
214	A	239	TYR	0	0.026	0.015	6.688	2.846	2.846	0.000	0.000	0.000	0.000
216	A	241	ASN	0	-0.060	-0.024	6.192	1.771	1.771	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:14:ASN)