FMO DATABASE

FMODB ID: K8QM3

Calculation Name: 4NT4-A-Xray547

Preferred Name:

Target Type:

Ligand Name: sulfate ion | glycerol

Ligand 3-letter code: SO4 | GOL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4NT4

Chain ID: A

ChEMBL ID:

UniProt ID: Q86NK8

Base Structure: X-ray

Registration Date: 2025-10-04

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	302
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4739683.127203
FMO2-HF: Nuclear repulsion	4615630.910634
FMO2-HF: Total energy	-124052.216568
FMO2-MP2: Total energy	-124413.108054

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:35:ALA)

Summations of interaction energy for fragment #1(A:35:ALA)

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.
110.359	101.36	0.911	8.705	-0.617	-0.004

Interaction energy analysis for fragmet #1(A:35:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.843 / q_NPA : 0.920

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	37	LEU	0	-0.008	0.028	2.587	16.965	7.966	0.911	8.705	-0.617	-0.004
4	A	38	MET	0	-0.005	0.007	5.431	0.045	0.045	0.000	0.000	0.000	0.000
5	A	39	VAL	0	0.028	0.012	8.745	1.034	1.034	0.000	0.000	0.000	0.000
6	A	40	GLY	0	0.056	0.027	12.493	1.288	1.288	0.000	0.000	0.000	0.000
7	A	41	PRO	0	0.017	0.005	12.659	-1.601	-1.601	0.000	0.000	0.000	0.000
8	A	42	ASN	0	0.042	0.009	12.897	0.943	0.943	0.000	0.000	0.000	0.000
9	A	43	PHE	0	0.033	0.024	12.525	-0.668	-0.668	0.000	0.000	0.000	0.000
10	A	44	ARG	1	0.978	0.986	5.561	33.170	33.170	0.000	0.000	0.000	0.000
11	A	45	VAL	0	-0.023	-0.019	7.109	2.252	2.252	0.000	0.000	0.000	0.000
12	A	46	GLY	0	-0.027	-0.016	6.755	-5.206	-5.206	0.000	0.000	0.000	0.000
13	A	47	LYS	1	0.952	0.969	8.275	19.372	19.372	0.000	0.000	0.000	0.000
14	A	48	LYS	0	-0.010	0.016	10.188	1.023	1.023	0.000	0.000	0.000	0.000
15	A	49	ILE	0	-0.043	-0.028	12.221	0.282	0.282	0.000	0.000	0.000	0.000
16	A	50	GLY	0	0.053	0.030	15.828	0.951	0.951	0.000	0.000	0.000	0.000
17	A	51	CYS	0	-0.046	-0.001	17.558	-0.660	-0.660	0.000	0.000	0.000	0.000
18	A	52	GLY	0	0.034	-0.019	16.319	-0.197	-0.197	0.000	0.000	0.000	0.000
19	A	53	ASN	0	0.002	-0.003	17.216	-0.890	-0.890	0.000	0.000	0.000	0.000
20	A	54	PHE	0	0.004	-0.012	19.434	0.423	0.423	0.000	0.000	0.000	0.000
21	A	55	GLY	0	0.031	0.009	19.070	-0.046	-0.046	0.000	0.000	0.000	0.000
22	A	56	GLU	-1	-0.813	-0.874	12.288	-25.354	-25.354	0.000	0.000	0.000	0.000
23	A	57	LEU	0	0.058	0.039	14.905	-0.560	-0.560	0.000	0.000	0.000	0.000
24	A	58	ARG	1	0.803	0.876	7.945	29.083	29.083	0.000	0.000	0.000	0.000
25	A	59	LEU	0	0.026	0.027	12.337	1.218	1.218	0.000	0.000	0.000	0.000
26	A	60	GLY	0	0.016	-0.002	11.287	-2.673	-2.673	0.000	0.000	0.000	0.000
27	A	61	LYS	1	0.852	0.928	11.259	22.365	22.365	0.000	0.000	0.000	0.000
28	A	62	ASN	0	0.012	0.008	12.245	-1.809	-1.809	0.000	0.000	0.000	0.000
29	A	63	LEU	0	-0.045	-0.034	9.326	-0.033	-0.033	0.000	0.000	0.000	0.000
30	A	64	TYR	0	-0.017	0.002	13.897	0.387	0.387	0.000	0.000	0.000	0.000
31	A	65	ASN	0	0.005	-0.012	17.576	0.421	0.421	0.000	0.000	0.000	0.000
32	A	66	ASN	0	-0.017	-0.016	15.850	-0.694	-0.694	0.000	0.000	0.000	0.000
33	A	67	GLU	-1	-0.834	-0.889	17.239	-15.045	-15.045	0.000	0.000	0.000	0.000
34	A	68	HIS	0	-0.040	-0.019	13.709	-0.892	-0.892	0.000	0.000	0.000	0.000
35	A	69	VAL	0	0.003	0.003	15.123	1.126	1.126	0.000	0.000	0.000	0.000
36	A	70	ALA	0	0.036	0.019	15.878	-1.087	-1.087	0.000	0.000	0.000	0.000
37	A	71	ILE	0	-0.010	-0.013	11.739	0.053	0.053	0.000	0.000	0.000	0.000
38	A	72	LYS	1	0.845	0.920	15.465	12.912	12.912	0.000	0.000	0.000	0.000
39	A	73	MET	0	-0.020	-0.016	10.150	-0.669	-0.669	0.000	0.000	0.000	0.000
40	A	74	GLU	-1	-0.723	-0.865	16.071	-13.022	-13.022	0.000	0.000	0.000	0.000
41	A	75	PRO	0	-0.026	-0.006	16.925	-0.780	-0.780	0.000	0.000	0.000	0.000
42	A	76	MET	0	0.003	-0.009	17.324	0.467	0.467	0.000	0.000	0.000	0.000
43	A	77	LYS	1	0.913	0.959	19.730	14.200	14.200	0.000	0.000	0.000	0.000
44	A	78	SER	0	0.034	0.036	21.852	0.246	0.246	0.000	0.000	0.000	0.000
45	A	79	LYS	1	0.957	0.969	23.356	10.474	10.474	0.000	0.000	0.000	0.000
46	A	80	ALA	0	-0.014	-0.005	27.164	0.122	0.122	0.000	0.000	0.000	0.000
47	A	81	PRO	0	-0.022	0.003	24.140	-0.093	-0.093	0.000	0.000	0.000	0.000
48	A	82	GLN	0	0.017	-0.007	24.661	0.473	0.473	0.000	0.000	0.000	0.000
49	A	83	LEU	0	-0.010	0.010	18.828	0.184	0.184	0.000	0.000	0.000	0.000
50	A	84	HIS	0	0.021	-0.006	23.281	0.010	0.010	0.000	0.000	0.000	0.000
51	A	85	LEU	0	-0.057	-0.016	24.972	0.282	0.282	0.000	0.000	0.000	0.000
52	A	86	GLU	-1	-0.754	-0.874	24.021	-12.728	-12.728	0.000	0.000	0.000	0.000
53	A	87	TYR	0	0.052	0.006	23.463	0.161	0.161	0.000	0.000	0.000	0.000
54	A	88	ARG	1	0.782	0.878	25.988	9.692	9.692	0.000	0.000	0.000	0.000
55	A	89	PHE	0	0.027	0.004	29.463	0.322	0.322	0.000	0.000	0.000	0.000
56	A	90	TYR	0	0.055	0.010	25.562	0.118	0.118	0.000	0.000	0.000	0.000
57	A	91	LYS	1	0.802	0.900	26.326	11.690	11.690	0.000	0.000	0.000	0.000
58	A	92	LEU	0	-0.010	0.012	30.741	0.210	0.210	0.000	0.000	0.000	0.000
59	A	93	LEU	0	0.000	0.014	31.276	0.278	0.278	0.000	0.000	0.000	0.000
60	A	94	GLY	0	-0.004	0.020	31.970	0.177	0.177	0.000	0.000	0.000	0.000
61	A	95	SER	0	-0.036	-0.029	29.111	0.083	0.083	0.000	0.000	0.000	0.000
62	A	96	HIS	0	0.027	-0.004	25.105	-0.043	-0.043	0.000	0.000	0.000	0.000
63	A	97	ALA	0	-0.003	0.001	24.973	0.302	0.302	0.000	0.000	0.000	0.000
64	A	98	ASP	-1	-0.870	-0.931	26.006	-11.606	-11.606	0.000	0.000	0.000	0.000
65	A	99	ASN	0	-0.080	-0.035	28.331	0.132	0.132	0.000	0.000	0.000	0.000
66	A	100	ALA	0	-0.045	-0.029	28.844	0.102	0.102	0.000	0.000	0.000	0.000
67	A	101	PRO	0	0.082	0.062	30.985	0.047	0.047	0.000	0.000	0.000	0.000
68	A	102	ASP	-1	-0.792	-0.908	33.123	-9.478	-9.478	0.000	0.000	0.000	0.000
69	A	103	GLY	0	-0.036	-0.021	32.267	0.212	0.212	0.000	0.000	0.000	0.000
70	A	104	ILE	0	-0.027	-0.015	29.544	-0.186	-0.186	0.000	0.000	0.000	0.000
71	A	105	PRO	0	-0.031	-0.008	24.992	-0.053	-0.053	0.000	0.000	0.000	0.000
72	A	106	ARG	1	0.927	0.963	24.803	11.597	11.597	0.000	0.000	0.000	0.000
73	A	107	ILE	0	-0.020	-0.017	23.163	-0.599	-0.599	0.000	0.000	0.000	0.000
74	A	108	TYR	0	-0.006	-0.007	19.937	0.458	0.458	0.000	0.000	0.000	0.000
75	A	109	HIS	0	0.002	-0.003	16.640	0.618	0.618	0.000	0.000	0.000	0.000
76	A	110	LEU	0	0.014	0.011	19.610	-0.125	-0.125	0.000	0.000	0.000	0.000
77	A	111	GLY	0	0.008	0.006	17.346	0.233	0.233	0.000	0.000	0.000	0.000
78	A	112	THR	0	-0.048	-0.027	15.489	0.301	0.301	0.000	0.000	0.000	0.000
79	A	113	CYS	0	-0.021	-0.006	9.656	-2.065	-2.065	0.000	0.000	0.000	0.000
80	A	114	GLY	0	0.020	0.026	9.864	0.227	0.227	0.000	0.000	0.000	0.000
81	A	115	GLY	0	0.012	0.005	10.514	1.300	1.300	0.000	0.000	0.000	0.000
82	A	116	ARG	1	0.924	0.939	12.174	19.684	19.684	0.000	0.000	0.000	0.000
83	A	117	TYR	0	0.008	-0.006	11.235	1.482	1.482	0.000	0.000	0.000	0.000
84	A	118	ASN	0	0.009	0.011	14.756	0.012	0.012	0.000	0.000	0.000	0.000
85	A	119	ALA	0	0.009	-0.009	14.239	-0.567	-0.567	0.000	0.000	0.000	0.000
86	A	120	MET	0	0.018	0.035	16.366	0.675	0.675	0.000	0.000	0.000	0.000
87	A	121	VAL	0	-0.040	-0.017	15.414	-0.677	-0.677	0.000	0.000	0.000	0.000
88	A	122	LEU	0	0.013	0.002	18.034	0.885	0.885	0.000	0.000	0.000	0.000
89	A	123	GLU	-1	-0.801	-0.894	19.740	-12.656	-12.656	0.000	0.000	0.000	0.000
90	A	124	LEU	0	-0.030	-0.011	17.917	0.008	0.008	0.000	0.000	0.000	0.000
91	A	125	LEU	0	-0.029	-0.018	20.979	0.496	0.496	0.000	0.000	0.000	0.000
92	A	126	GLY	0	-0.022	-0.009	23.205	-0.555	-0.555	0.000	0.000	0.000	0.000
93	A	127	LEU	0	0.045	0.024	25.274	-0.367	-0.367	0.000	0.000	0.000	0.000
94	A	128	SER	0	-0.032	-0.042	27.246	0.398	0.398	0.000	0.000	0.000	0.000
95	A	129	LEU	0	0.015	-0.001	29.035	0.164	0.164	0.000	0.000	0.000	0.000
96	A	130	GLU	-1	-0.819	-0.909	30.538	-9.200	-9.200	0.000	0.000	0.000	0.000
97	A	131	ASP	-1	-0.866	-0.904	27.159	-11.621	-11.621	0.000	0.000	0.000	0.000
98	A	132	LEU	0	0.011	-0.013	30.187	0.168	0.168	0.000	0.000	0.000	0.000
99	A	133	PHE	0	-0.024	0.008	32.873	0.270	0.270	0.000	0.000	0.000	0.000
100	A	134	ASN	0	-0.038	-0.022	31.876	0.414	0.414	0.000	0.000	0.000	0.000
101	A	135	ILE	0	-0.068	-0.008	30.460	0.065	0.065	0.000	0.000	0.000	0.000
102	A	136	CYS	-1	-0.816	-0.889	34.281	-8.336	-8.336	0.000	0.000	0.000	0.000
103	A	137	ALA	0	-0.054	-0.037	37.688	0.203	0.203	0.000	0.000	0.000	0.000
104	A	138	ARG	0	-0.041	-0.005	34.822	0.332	0.332	0.000	0.000	0.000	0.000
105	A	139	LYS	1	0.729	0.883	38.921	7.799	7.799	0.000	0.000	0.000	0.000
106	A	140	PHE	0	-0.003	0.017	35.824	-0.061	-0.061	0.000	0.000	0.000	0.000
107	A	141	SER	0	-0.014	-0.047	42.039	0.225	0.225	0.000	0.000	0.000	0.000
108	A	142	LEU	0	0.033	0.005	44.666	-0.087	-0.087	0.000	0.000	0.000	0.000
109	A	143	LYS	1	0.849	0.935	44.257	7.149	7.149	0.000	0.000	0.000	0.000
110	A	144	THR	0	0.016	-0.030	39.813	-0.107	-0.107	0.000	0.000	0.000	0.000
111	A	145	VAL	0	-0.002	-0.003	41.758	-0.161	-0.161	0.000	0.000	0.000	0.000
112	A	146	LEU	0	-0.003	0.005	43.256	-0.051	-0.051	0.000	0.000	0.000	0.000
113	A	147	MET	0	-0.026	0.004	41.710	0.003	0.003	0.000	0.000	0.000	0.000
114	A	148	ILE	0	-0.011	-0.006	37.889	-0.154	-0.154	0.000	0.000	0.000	0.000
115	A	149	ALA	0	-0.008	-0.001	40.218	-0.101	-0.101	0.000	0.000	0.000	0.000
116	A	150	LYS	1	0.894	0.944	42.861	7.032	7.032	0.000	0.000	0.000	0.000
117	A	151	GLN	0	0.001	-0.001	37.125	-0.252	-0.252	0.000	0.000	0.000	0.000
118	A	152	LEU	0	-0.015	-0.013	35.744	-0.110	-0.110	0.000	0.000	0.000	0.000
119	A	153	LEU	0	0.012	0.004	39.335	-0.049	-0.049	0.000	0.000	0.000	0.000
120	A	154	HIS	0	-0.021	0.000	41.015	0.132	0.132	0.000	0.000	0.000	0.000
121	A	155	ARG	1	0.811	0.917	34.268	8.786	8.786	0.000	0.000	0.000	0.000
122	A	156	ILE	0	-0.007	-0.014	37.643	-0.156	-0.156	0.000	0.000	0.000	0.000
123	A	157	GLU	-1	-0.765	-0.851	39.215	-7.088	-7.088	0.000	0.000	0.000	0.000
124	A	158	TYR	0	-0.015	-0.016	35.292	0.085	0.085	0.000	0.000	0.000	0.000
125	A	159	VAL	0	-0.021	-0.002	35.195	-0.054	-0.054	0.000	0.000	0.000	0.000
126	A	160	HIS	0	-0.026	-0.006	37.858	0.190	0.190	0.000	0.000	0.000	0.000
127	A	161	SER	0	-0.053	-0.021	40.497	0.151	0.151	0.000	0.000	0.000	0.000
128	A	162	ARG	1	0.874	0.938	36.771	8.614	8.614	0.000	0.000	0.000	0.000
129	A	163	HIS	0	0.015	0.009	38.804	-0.164	-0.164	0.000	0.000	0.000	0.000
130	A	164	LEU	0	-0.002	0.005	34.354	-0.054	-0.054	0.000	0.000	0.000	0.000
131	A	165	ILE	0	-0.030	-0.019	38.303	0.192	0.192	0.000	0.000	0.000	0.000
132	A	166	TYR	0	-0.035	-0.053	30.777	-0.030	-0.030	0.000	0.000	0.000	0.000
133	A	167	ARG	1	0.826	0.894	34.766	8.469	8.469	0.000	0.000	0.000	0.000
134	A	168	ASP	-1	-0.881	-0.946	30.800	-10.024	-10.024	0.000	0.000	0.000	0.000
135	A	169	VAL	0	-0.028	-0.009	33.394	-0.238	-0.238	0.000	0.000	0.000	0.000
136	A	170	LYS	1	0.834	0.917	28.648	10.831	10.831	0.000	0.000	0.000	0.000
137	A	171	PRO	0	0.050	0.028	32.973	-0.174	-0.174	0.000	0.000	0.000	0.000
138	A	172	GLU	-1	-0.805	-0.917	28.125	-10.318	-10.318	0.000	0.000	0.000	0.000
139	A	173	ASN	0	-0.061	-0.027	28.151	-0.734	-0.734	0.000	0.000	0.000	0.000
140	A	174	PHE	0	-0.022	-0.017	29.623	0.007	0.007	0.000	0.000	0.000	0.000
141	A	175	LEU	0	0.013	0.008	24.886	-0.027	-0.027	0.000	0.000	0.000	0.000
142	A	176	ILE	0	0.031	0.045	28.950	0.208	0.208	0.000	0.000	0.000	0.000
143	A	177	GLY	0	0.015	-0.014	27.862	-0.507	-0.507	0.000	0.000	0.000	0.000
144	A	178	ARG	1	0.836	0.919	20.138	14.439	14.439	0.000	0.000	0.000	0.000
145	A	179	THR	0	0.090	0.025	26.726	0.144	0.144	0.000	0.000	0.000	0.000
146	A	180	SER	0	-0.016	-0.001	24.125	0.340	0.340	0.000	0.000	0.000	0.000
147	A	181	THR	0	-0.049	-0.026	25.448	0.011	0.011	0.000	0.000	0.000	0.000
148	A	182	LYS	1	0.967	0.990	28.222	8.874	8.874	0.000	0.000	0.000	0.000
149	A	183	ARG	1	0.863	0.931	28.548	10.772	10.772	0.000	0.000	0.000	0.000
150	A	184	GLU	-1	-0.852	-0.907	30.896	-9.302	-9.302	0.000	0.000	0.000	0.000
151	A	185	LYS	1	0.916	0.960	31.941	8.745	8.745	0.000	0.000	0.000	0.000
152	A	186	ILE	0	-0.017	-0.002	32.955	0.227	0.227	0.000	0.000	0.000	0.000
153	A	187	ILE	0	0.023	0.017	32.448	-0.394	-0.394	0.000	0.000	0.000	0.000
154	A	188	HIS	1	0.818	0.897	29.102	10.818	10.818	0.000	0.000	0.000	0.000
155	A	189	ILE	0	0.012	0.017	31.216	0.112	0.112	0.000	0.000	0.000	0.000
156	A	190	ILE	0	-0.032	-0.023	24.791	-0.317	-0.317	0.000	0.000	0.000	0.000
157	A	191	ASP	-1	-0.810	-0.880	25.506	-11.897	-11.897	0.000	0.000	0.000	0.000
158	A	192	PHE	0	0.046	0.012	27.384	0.432	0.432	0.000	0.000	0.000	0.000
159	A	193	GLY	0	-0.013	0.003	27.683	0.216	0.216	0.000	0.000	0.000	0.000
160	A	194	LEU	0	0.008	0.008	28.492	0.206	0.206	0.000	0.000	0.000	0.000
161	A	195	ALA	0	0.016	0.031	31.910	0.395	0.395	0.000	0.000	0.000	0.000
162	A	196	LYS	1	0.798	0.877	34.011	7.846	7.846	0.000	0.000	0.000	0.000
163	A	197	GLU	-1	-0.737	-0.843	36.503	-8.638	-8.638	0.000	0.000	0.000	0.000
164	A	198	TYR	0	-0.071	-0.050	39.233	0.208	0.208	0.000	0.000	0.000	0.000
165	A	199	ILE	0	-0.027	-0.010	42.637	0.247	0.247	0.000	0.000	0.000	0.000
166	A	200	ASP	-1	-0.924	-0.973	42.906	-7.307	-7.307	0.000	0.000	0.000	0.000
167	A	201	LEU	0	-0.010	-0.002	39.187	0.070	0.070	0.000	0.000	0.000	0.000
168	A	202	ASP	-1	-0.842	-0.901	43.898	-6.851	-6.851	0.000	0.000	0.000	0.000
169	A	203	THR	0	-0.142	-0.096	47.069	0.096	0.096	0.000	0.000	0.000	0.000
170	A	204	ASN	0	-0.001	0.003	47.396	0.046	0.046	0.000	0.000	0.000	0.000
171	A	205	ARG	1	0.977	1.000	48.483	6.244	6.244	0.000	0.000	0.000	0.000
172	A	206	HIS	1	0.886	0.948	47.312	6.573	6.573	0.000	0.000	0.000	0.000
173	A	207	ILE	0	-0.039	-0.008	42.979	0.113	0.113	0.000	0.000	0.000	0.000
174	A	208	PRO	0	0.044	0.019	46.882	0.081	0.081	0.000	0.000	0.000	0.000
175	A	209	TYR	0	-0.056	-0.048	47.993	-0.178	-0.178	0.000	0.000	0.000	0.000
176	A	210	ARG	1	0.876	0.922	44.690	7.095	7.095	0.000	0.000	0.000	0.000
177	A	211	GLU	-1	-0.792	-0.878	47.846	-6.272	-6.272	0.000	0.000	0.000	0.000
178	A	212	HIS	0	-0.012	-0.008	47.256	-0.134	-0.134	0.000	0.000	0.000	0.000
179	A	213	LYS	1	0.865	0.933	41.767	7.215	7.215	0.000	0.000	0.000	0.000
180	A	214	SER	0	-0.034	-0.011	37.935	0.092	0.092	0.000	0.000	0.000	0.000
181	A	215	LEU	0	0.008	-0.007	38.856	0.155	0.155	0.000	0.000	0.000	0.000
182	A	216	THR	0	-0.008	0.005	35.839	-0.078	-0.078	0.000	0.000	0.000	0.000
183	A	217	GLY	0	0.090	0.061	34.093	-0.198	-0.198	0.000	0.000	0.000	0.000
184	A	218	THR	0	-0.015	-0.013	33.455	0.073	0.073	0.000	0.000	0.000	0.000
185	A	219	ALA	0	0.025	0.006	35.702	0.211	0.211	0.000	0.000	0.000	0.000
186	A	220	ARG	1	0.830	0.926	35.939	8.636	8.636	0.000	0.000	0.000	0.000
187	A	221	TYR	0	0.090	0.041	35.306	0.216	0.216	0.000	0.000	0.000	0.000
188	A	222	MET	0	-0.029	0.024	38.548	0.219	0.219	0.000	0.000	0.000	0.000
189	A	223	SER	0	-0.010	-0.003	41.064	0.110	0.110	0.000	0.000	0.000	0.000
190	A	224	ILE	0	0.079	0.023	44.607	-0.052	-0.052	0.000	0.000	0.000	0.000
191	A	225	ASN	0	-0.043	-0.032	46.957	0.155	0.155	0.000	0.000	0.000	0.000
192	A	226	THR	0	-0.021	-0.027	40.771	-0.050	-0.050	0.000	0.000	0.000	0.000
193	A	227	HIS	0	0.035	0.026	42.965	-0.112	-0.112	0.000	0.000	0.000	0.000
194	A	228	MET	0	-0.070	-0.021	45.289	0.070	0.070	0.000	0.000	0.000	0.000
195	A	229	GLY	0	0.038	0.035	44.512	0.080	0.080	0.000	0.000	0.000	0.000
196	A	230	ARG	1	0.845	0.933	45.595	6.296	6.296	0.000	0.000	0.000	0.000
197	A	231	GLU	-1	-0.833	-0.890	42.341	-7.712	-7.712	0.000	0.000	0.000	0.000
198	A	232	GLN	0	-0.005	-0.014	39.435	0.017	0.017	0.000	0.000	0.000	0.000
199	A	233	SER	0	-0.048	-0.058	43.595	-0.060	-0.060	0.000	0.000	0.000	0.000
200	A	234	ARG	1	0.878	0.934	43.419	6.702	6.702	0.000	0.000	0.000	0.000
201	A	235	ARG	1	0.929	0.961	44.366	6.388	6.388	0.000	0.000	0.000	0.000
202	A	236	ASP	-1	-0.759	-0.860	43.436	-6.974	-6.974	0.000	0.000	0.000	0.000
203	A	237	ASP	-1	-0.727	-0.847	39.277	-8.266	-8.266	0.000	0.000	0.000	0.000
204	A	238	LEU	0	0.013	0.012	41.322	-0.088	-0.088	0.000	0.000	0.000	0.000
205	A	239	GLU	-1	-0.771	-0.885	44.028	-6.737	-6.737	0.000	0.000	0.000	0.000
206	A	240	ALA	0	-0.015	-0.002	39.919	0.000	0.000	0.000	0.000	0.000	0.000
207	A	241	LEU	0	-0.006	-0.009	38.471	-0.112	-0.112	0.000	0.000	0.000	0.000
208	A	242	GLY	0	0.043	0.025	41.476	0.010	0.010	0.000	0.000	0.000	0.000
209	A	243	HIS	0	-0.054	-0.039	42.481	0.220	0.220	0.000	0.000	0.000	0.000
210	A	244	MET	0	-0.037	0.001	36.945	-0.105	-0.105	0.000	0.000	0.000	0.000
211	A	245	PHE	0	-0.002	-0.007	40.753	-0.061	-0.061	0.000	0.000	0.000	0.000
212	A	246	MET	0	0.050	0.026	43.111	0.029	0.029	0.000	0.000	0.000	0.000
213	A	247	TYR	0	-0.059	-0.033	36.570	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	248	PHE	0	0.016	-0.013	36.515	-0.046	-0.046	0.000	0.000	0.000	0.000
215	A	249	LEU	0	0.007	0.016	41.611	-0.019	-0.019	0.000	0.000	0.000	0.000
216	A	250	ARG	0	-0.002	-0.003	45.372	0.002	0.002	0.000	0.000	0.000	0.000
217	A	251	GLY	0	-0.020	-0.036	43.693	0.065	0.065	0.000	0.000	0.000	0.000
218	A	252	SER	-1	-0.725	-0.879	41.515	-8.021	-8.021	0.000	0.000	0.000	0.000
219	A	253	LEU	0	-0.087	-0.031	41.911	0.157	0.157	0.000	0.000	0.000	0.000
220	A	254	PRO	0	0.041	0.005	44.980	-0.054	-0.054	0.000	0.000	0.000	0.000
221	A	255	TRP	0	-0.058	-0.037	42.919	0.082	0.082	0.000	0.000	0.000	0.000
222	A	256	GLN	0	0.062	0.037	42.354	-0.304	-0.304	0.000	0.000	0.000	0.000
223	A	257	GLY	0	-0.025	0.000	41.723	-0.152	-0.152	0.000	0.000	0.000	0.000
224	A	258	LEU	0	-0.032	-0.015	42.803	0.080	0.080	0.000	0.000	0.000	0.000
225	A	259	LYS	1	0.908	0.932	38.061	8.043	8.043	0.000	0.000	0.000	0.000
226	A	260	ALA	0	0.039	0.015	42.633	0.107	0.107	0.000	0.000	0.000	0.000
227	A	261	ASP	-1	-0.839	-0.879	43.601	-6.985	-6.985	0.000	0.000	0.000	0.000
228	A	262	THR	0	-0.001	0.010	41.475	-0.237	-0.237	0.000	0.000	0.000	0.000
229	A	263	LEU	0	0.033	0.009	35.808	0.067	0.067	0.000	0.000	0.000	0.000
230	A	264	LYS	1	0.987	0.988	39.861	6.940	6.940	0.000	0.000	0.000	0.000
231	A	265	GLU	0	-0.008	-0.042	42.702	0.098	0.098	0.000	0.000	0.000	0.000
232	A	266	ARG	1	0.949	0.985	36.021	8.478	8.478	0.000	0.000	0.000	0.000
233	A	267	TYR	0	0.010	-0.016	36.309	0.028	0.028	0.000	0.000	0.000	0.000
234	A	268	GLN	0	-0.076	-0.032	42.513	0.014	0.014	0.000	0.000	0.000	0.000
235	A	269	LYS	0	0.066	0.035	46.282	0.100	0.100	0.000	0.000	0.000	0.000
236	A	270	ILE	0	-0.007	0.010	41.323	0.080	0.080	0.000	0.000	0.000	0.000
237	A	271	GLY	0	0.007	0.005	45.492	0.061	0.061	0.000	0.000	0.000	0.000
238	A	272	ASP	-1	-0.842	-0.933	47.074	-6.209	-6.209	0.000	0.000	0.000	0.000
239	A	273	THR	0	-0.016	-0.021	48.150	0.143	0.143	0.000	0.000	0.000	0.000
240	A	274	LYS	1	0.769	0.885	42.320	7.509	7.509	0.000	0.000	0.000	0.000
241	A	275	ARG	1	0.830	0.898	49.269	6.185	6.185	0.000	0.000	0.000	0.000
242	A	276	ALA	0	-0.019	0.009	52.434	0.122	0.122	0.000	0.000	0.000	0.000
243	A	277	THR	0	-0.023	-0.013	50.809	0.040	0.040	0.000	0.000	0.000	0.000
244	A	278	PRO	0	-0.018	-0.003	53.338	-0.054	-0.054	0.000	0.000	0.000	0.000
245	A	279	ILE	0	-0.003	0.010	52.232	-0.104	-0.104	0.000	0.000	0.000	0.000
246	A	280	GLU	-1	-0.774	-0.903	53.945	-5.702	-5.702	0.000	0.000	0.000	0.000
247	A	281	VAL	0	-0.004	0.015	54.607	0.055	0.055	0.000	0.000	0.000	0.000
248	A	282	LEU	0	-0.038	-0.023	47.829	-0.091	-0.091	0.000	0.000	0.000	0.000
249	A	283	CYS	0	-0.104	-0.054	51.009	-0.158	-0.158	0.000	0.000	0.000	0.000
250	A	284	ASP	-1	-0.898	-0.945	52.870	-5.586	-5.586	0.000	0.000	0.000	0.000
251	A	285	GLY	0	0.001	0.020	52.845	0.059	0.059	0.000	0.000	0.000	0.000
252	A	286	HIS	-1	-0.898	-0.979	49.403	-6.374	-6.374	0.000	0.000	0.000	0.000
253	A	287	PRO	0	-0.068	-0.010	51.740	0.108	0.108	0.000	0.000	0.000	0.000
254	A	288	GLU	-1	-0.696	-0.831	53.581	-5.700	-5.700	0.000	0.000	0.000	0.000
255	A	289	GLU	-1	-0.843	-0.904	52.625	-5.826	-5.826	0.000	0.000	0.000	0.000
256	A	290	PHE	0	0.017	-0.006	46.592	-0.105	-0.105	0.000	0.000	0.000	0.000
257	A	291	ALA	0	0.062	0.029	51.089	-0.073	-0.073	0.000	0.000	0.000	0.000
258	A	292	THR	0	-0.048	-0.053	53.741	-0.009	-0.009	0.000	0.000	0.000	0.000
259	A	293	TYR	0	-0.015	-0.013	44.977	-0.020	-0.020	0.000	0.000	0.000	0.000
260	A	294	LEU	0	0.005	-0.008	47.379	-0.039	-0.039	0.000	0.000	0.000	0.000
261	A	295	ARG	1	0.730	0.812	50.893	5.616	5.616	0.000	0.000	0.000	0.000
262	A	296	TYR	0	0.012	0.031	50.885	0.031	0.031	0.000	0.000	0.000	0.000
263	A	297	VAL	0	0.025	0.004	47.614	0.009	0.009	0.000	0.000	0.000	0.000
264	A	298	ARG	1	0.826	0.900	48.214	6.421	6.421	0.000	0.000	0.000	0.000
265	A	299	ARG	1	0.848	0.910	51.323	5.665	5.665	0.000	0.000	0.000	0.000
266	A	300	LEU	0	0.008	0.047	49.475	0.053	0.053	0.000	0.000	0.000	0.000
267	A	301	ASP	-1	-0.821	-0.911	52.402	-6.038	-6.038	0.000	0.000	0.000	0.000
268	A	302	PHE	0	-0.058	-0.022	46.083	-0.145	-0.145	0.000	0.000	0.000	0.000
269	A	303	PHE	0	-0.040	-0.039	48.996	-0.188	-0.188	0.000	0.000	0.000	0.000
270	A	304	GLU	-1	-0.841	-0.905	50.897	-5.953	-5.953	0.000	0.000	0.000	0.000
271	A	305	THR	0	-0.031	-0.028	49.075	-0.212	-0.212	0.000	0.000	0.000	0.000
272	A	306	PRO	0	-0.019	0.002	46.829	0.109	0.109	0.000	0.000	0.000	0.000
273	A	307	ASP	-1	-0.813	-0.899	49.871	-6.108	-6.108	0.000	0.000	0.000	0.000
274	A	308	TYR	0	-0.006	-0.059	44.181	0.016	0.016	0.000	0.000	0.000	0.000
275	A	309	ASP	-1	-0.822	-0.886	48.359	-6.515	-6.515	0.000	0.000	0.000	0.000
276	A	310	PHE	0	-0.025	-0.017	50.668	0.026	0.026	0.000	0.000	0.000	0.000
277	A	311	LEU	0	-0.036	-0.026	48.239	0.003	0.003	0.000	0.000	0.000	0.000
278	A	312	ARG	1	0.771	0.855	44.948	6.894	6.894	0.000	0.000	0.000	0.000
279	A	313	ARG	1	0.826	0.917	48.936	5.764	5.764	0.000	0.000	0.000	0.000
280	A	314	LEU	0	0.017	0.013	52.031	0.053	0.053	0.000	0.000	0.000	0.000
281	A	315	PHE	0	0.006	-0.007	47.121	0.029	0.029	0.000	0.000	0.000	0.000
282	A	316	GLN	0	-0.023	-0.019	48.972	-0.170	-0.170	0.000	0.000	0.000	0.000
283	A	317	ASP	-1	-0.812	-0.901	50.854	-5.737	-5.737	0.000	0.000	0.000	0.000
284	A	318	LEU	0	-0.097	-0.046	51.433	0.092	0.092	0.000	0.000	0.000	0.000
285	A	319	PHE	0	-0.016	-0.020	46.379	0.006	0.006	0.000	0.000	0.000	0.000
286	A	320	ASP	-1	-0.813	-0.908	51.266	-6.150	-6.150	0.000	0.000	0.000	0.000
287	A	321	ARG	1	0.823	0.914	54.000	5.754	5.754	0.000	0.000	0.000	0.000
288	A	322	LYS	1	0.882	0.947	52.653	5.959	5.959	0.000	0.000	0.000	0.000
289	A	323	GLY	0	-0.006	0.014	54.414	0.002	0.002	0.000	0.000	0.000	0.000
290	A	324	TYR	0	-0.071	-0.034	48.846	-0.081	-0.081	0.000	0.000	0.000	0.000
291	A	325	THR	0	-0.005	-0.031	47.647	0.101	0.101	0.000	0.000	0.000	0.000
292	A	326	ASP	-1	-0.869	-0.943	43.654	-7.462	-7.462	0.000	0.000	0.000	0.000
293	A	327	GLU	-1	-0.838	-0.893	43.233	-6.991	-6.991	0.000	0.000	0.000	0.000
294	A	328	GLY	0	-0.053	-0.042	39.620	-0.230	-0.230	0.000	0.000	0.000	0.000
295	A	329	GLU	-1	-0.928	-0.956	39.096	-7.912	-7.912	0.000	0.000	0.000	0.000
296	A	330	PHE	0	0.024	0.017	37.566	0.194	0.194	0.000	0.000	0.000	0.000
297	A	331	ASP	-1	-0.732	-0.787	39.705	-7.644	-7.644	0.000	0.000	0.000	0.000
298	A	332	TRP	0	0.110	0.037	34.295	0.050	0.050	0.000	0.000	0.000	0.000
299	A	333	THR	0	-0.125	-0.069	35.502	-0.203	-0.203	0.000	0.000	0.000	0.000
300	A	334	GLY	0	0.019	0.013	36.457	0.018	0.018	0.000	0.000	0.000	0.000
301	A	335	LYS	1	0.710	0.844	34.471	8.313	8.313	0.000	0.000	0.000	0.000
302	A	336	THR	-1	-0.920	-0.955	29.187	-10.801	-10.801	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:35:ALA)