FMO DATABASE

FMODB ID: 1YYKZ

Calculation Name: 4D4T-A-Xray547

Preferred Name:

Target Type:

Ligand Name: sulfate ion | glycerol | potassium ion

Ligand 3-letter code: SO4 | GOL | K

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4D4T

Chain ID: A

ChEMBL ID:

UniProt ID: P0DOE7

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	256
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3331134.851882
FMO2-HF: Nuclear repulsion	3229343.528254
FMO2-HF: Total energy	-101791.323628
FMO2-MP2: Total energy	-102083.992494

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:GLU)

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

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.
3.812	7.73	-0.018	-1.927	-1.973	-0.004

Interaction energy analysis for fragmet #1(A:-1:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.069 / q_NPA : -0.056

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	1	MET	0	0.000	0.040	3.730	1.846	5.764	-0.018	-1.927	-1.973	-0.004
4	A	2	GLU	-1	-0.758	-0.816	5.650	-3.303	-3.303	0.000	0.000	0.000	0.000
5	A	3	THR	0	-0.064	-0.050	7.001	0.008	0.008	0.000	0.000	0.000	0.000
6	A	4	TYR	0	-0.016	-0.023	9.572	0.656	0.656	0.000	0.000	0.000	0.000
7	A	5	VAL	0	-0.013	-0.017	12.022	-0.080	-0.080	0.000	0.000	0.000	0.000
8	A	6	ASN	0	-0.029	-0.006	14.741	0.308	0.308	0.000	0.000	0.000	0.000
9	A	7	LYS	1	0.990	0.985	17.228	1.776	1.776	0.000	0.000	0.000	0.000
10	A	8	LEU	0	-0.014	-0.010	20.998	0.132	0.132	0.000	0.000	0.000	0.000
11	A	9	HIS	0	-0.035	-0.021	23.988	0.142	0.142	0.000	0.000	0.000	0.000
12	A	10	GLU	-1	-0.891	-0.929	23.622	-1.305	-1.305	0.000	0.000	0.000	0.000
13	A	11	GLY	0	-0.001	-0.011	24.606	0.086	0.086	0.000	0.000	0.000	0.000
14	A	12	SER	0	-0.019	-0.006	23.926	-0.092	-0.092	0.000	0.000	0.000	0.000
15	A	13	THR	0	-0.013	-0.009	23.917	-0.096	-0.096	0.000	0.000	0.000	0.000
16	A	14	TYR	0	0.017	-0.009	17.858	-0.021	-0.021	0.000	0.000	0.000	0.000
17	A	15	THR	0	-0.012	-0.041	23.259	-0.026	-0.026	0.000	0.000	0.000	0.000
18	A	16	ALA	0	-0.006	0.013	18.393	-0.055	-0.055	0.000	0.000	0.000	0.000
19	A	17	ALA	0	-0.021	-0.013	20.283	0.070	0.070	0.000	0.000	0.000	0.000
20	A	18	VAL	0	0.013	0.000	14.733	-0.092	-0.092	0.000	0.000	0.000	0.000
21	A	19	GLN	0	-0.002	-0.015	16.313	0.417	0.417	0.000	0.000	0.000	0.000
22	A	20	TYR	0	-0.027	-0.032	10.999	0.014	0.014	0.000	0.000	0.000	0.000
23	A	21	ASN	0	-0.001	0.000	13.982	0.238	0.238	0.000	0.000	0.000	0.000
24	A	22	VAL	0	-0.021	-0.026	13.498	-0.617	-0.617	0.000	0.000	0.000	0.000
25	A	23	LEU	0	0.067	0.043	14.449	0.263	0.263	0.000	0.000	0.000	0.000
26	A	24	GLU	-1	-0.791	-0.882	15.743	-1.218	-1.218	0.000	0.000	0.000	0.000
27	A	25	LYS	1	0.826	0.910	12.105	2.152	2.152	0.000	0.000	0.000	0.000
28	A	26	ASP	-1	-0.851	-0.931	17.261	-0.556	-0.556	0.000	0.000	0.000	0.000
29	A	27	ASP	-1	-0.952	-0.979	19.668	-0.333	-0.333	0.000	0.000	0.000	0.000
30	A	28	ASP	-1	-1.003	-0.992	22.081	-0.538	-0.538	0.000	0.000	0.000	0.000
31	A	29	PRO	0	-0.086	-0.014	18.787	-0.057	-0.057	0.000	0.000	0.000	0.000
32	A	30	ALA	0	0.006	-0.007	21.223	-0.034	-0.034	0.000	0.000	0.000	0.000
33	A	31	SER	0	-0.021	-0.029	19.264	-0.242	-0.242	0.000	0.000	0.000	0.000
34	A	32	LEU	0	0.020	0.001	19.065	0.163	0.163	0.000	0.000	0.000	0.000
35	A	33	THR	0	-0.004	0.007	18.234	-0.333	-0.333	0.000	0.000	0.000	0.000
36	A	34	ILE	0	0.003	0.016	17.892	0.245	0.245	0.000	0.000	0.000	0.000
37	A	35	TRP	0	0.016	0.014	18.101	-0.282	-0.282	0.000	0.000	0.000	0.000
38	A	36	VAL	0	0.007	0.009	17.131	0.144	0.144	0.000	0.000	0.000	0.000
39	A	37	PRO	0	-0.024	0.010	20.357	0.053	0.053	0.000	0.000	0.000	0.000
40	A	38	MET	0	0.019	0.021	22.760	-0.029	-0.029	0.000	0.000	0.000	0.000
41	A	39	PHE	0	0.036	0.025	17.005	0.190	0.190	0.000	0.000	0.000	0.000
42	A	40	GLN	0	-0.022	-0.027	22.861	0.036	0.036	0.000	0.000	0.000	0.000
43	A	41	SER	0	0.037	0.011	18.280	-0.040	-0.040	0.000	0.000	0.000	0.000
44	A	42	SER	0	0.034	0.008	21.251	0.102	0.102	0.000	0.000	0.000	0.000
45	A	43	MET	0	0.003	0.038	15.148	-0.023	-0.023	0.000	0.000	0.000	0.000
46	A	44	PRO	0	0.035	0.026	15.746	-0.088	-0.088	0.000	0.000	0.000	0.000
47	A	45	ALA	0	0.046	0.015	14.961	-0.294	-0.294	0.000	0.000	0.000	0.000
48	A	46	ASP	-1	-0.875	-0.945	11.735	-2.904	-2.904	0.000	0.000	0.000	0.000
49	A	47	LEU	0	0.012	0.002	10.232	-0.828	-0.828	0.000	0.000	0.000	0.000
50	A	48	LEU	0	-0.007	-0.013	10.785	-0.692	-0.692	0.000	0.000	0.000	0.000
51	A	49	ILE	0	0.008	-0.004	8.723	-0.199	-0.199	0.000	0.000	0.000	0.000
52	A	50	LYS	1	0.898	0.960	6.258	5.947	5.947	0.000	0.000	0.000	0.000
53	A	51	GLU	-1	-0.845	-0.892	7.198	-5.186	-5.186	0.000	0.000	0.000	0.000
54	A	52	LEU	0	-0.027	-0.023	9.916	0.178	0.178	0.000	0.000	0.000	0.000
55	A	53	ALA	0	0.028	0.024	5.610	0.708	0.708	0.000	0.000	0.000	0.000
56	A	54	ASN	0	0.000	0.014	5.931	-2.432	-2.432	0.000	0.000	0.000	0.000
57	A	55	VAL	0	-0.043	-0.010	8.184	1.341	1.341	0.000	0.000	0.000	0.000
58	A	56	ASN	0	0.011	-0.009	11.329	-0.387	-0.387	0.000	0.000	0.000	0.000
59	A	57	ILE	0	-0.004	-0.001	13.461	0.359	0.359	0.000	0.000	0.000	0.000
60	A	58	LEU	0	-0.010	0.006	16.079	0.109	0.109	0.000	0.000	0.000	0.000
61	A	59	VAL	0	0.023	0.002	19.285	-0.030	-0.030	0.000	0.000	0.000	0.000
62	A	60	LYS	1	0.917	0.980	22.261	0.796	0.796	0.000	0.000	0.000	0.000
63	A	61	GLN	0	0.023	0.022	25.903	-0.060	-0.060	0.000	0.000	0.000	0.000
64	A	62	ILE	0	-0.045	-0.024	28.318	0.058	0.058	0.000	0.000	0.000	0.000
65	A	63	SER	0	0.059	0.026	31.744	-0.018	-0.018	0.000	0.000	0.000	0.000
66	A	64	THR	0	-0.024	-0.033	33.320	-0.010	-0.010	0.000	0.000	0.000	0.000
67	A	65	PRO	0	0.012	-0.010	36.425	0.010	0.010	0.000	0.000	0.000	0.000
68	A	66	LYS	1	0.916	0.961	35.883	0.673	0.673	0.000	0.000	0.000	0.000
69	A	67	GLY	0	0.064	0.053	36.415	-0.013	-0.013	0.000	0.000	0.000	0.000
70	A	68	PRO	0	0.012	0.029	31.729	-0.011	-0.011	0.000	0.000	0.000	0.000
71	A	69	SER	0	-0.008	-0.014	29.768	-0.041	-0.041	0.000	0.000	0.000	0.000
72	A	70	LEU	0	0.047	0.030	23.280	0.041	0.041	0.000	0.000	0.000	0.000
73	A	71	ARG	1	0.921	0.963	26.369	0.829	0.829	0.000	0.000	0.000	0.000
74	A	72	VAL	0	0.043	0.018	20.300	-0.013	-0.013	0.000	0.000	0.000	0.000
75	A	73	MET	0	-0.082	-0.052	21.148	0.159	0.159	0.000	0.000	0.000	0.000
76	A	74	ILE	0	0.015	0.018	15.528	-0.108	-0.108	0.000	0.000	0.000	0.000
77	A	75	ASN	0	0.017	-0.002	16.911	0.166	0.166	0.000	0.000	0.000	0.000
78	A	76	SER	0	-0.001	-0.009	11.610	-0.067	-0.067	0.000	0.000	0.000	0.000
79	A	77	ARG	1	0.856	0.954	12.850	1.436	1.436	0.000	0.000	0.000	0.000
80	A	78	SER	0	0.026	-0.022	12.861	0.427	0.427	0.000	0.000	0.000	0.000
81	A	79	ALA	0	0.025	-0.003	14.888	0.080	0.080	0.000	0.000	0.000	0.000
82	A	80	VAL	0	-0.017	-0.004	14.493	0.158	0.158	0.000	0.000	0.000	0.000
83	A	81	LEU	0	-0.013	-0.007	12.761	0.044	0.044	0.000	0.000	0.000	0.000
84	A	82	ALA	0	0.009	0.012	17.136	0.069	0.069	0.000	0.000	0.000	0.000
85	A	83	GLN	0	-0.013	-0.018	19.415	0.088	0.088	0.000	0.000	0.000	0.000
86	A	84	MET	0	-0.044	0.009	14.940	0.018	0.018	0.000	0.000	0.000	0.000
87	A	85	PRO	0	-0.050	-0.033	19.829	0.049	0.049	0.000	0.000	0.000	0.000
88	A	86	SER	0	0.068	0.039	20.356	-0.111	-0.111	0.000	0.000	0.000	0.000
89	A	87	LYS	1	0.942	0.967	21.439	0.970	0.970	0.000	0.000	0.000	0.000
90	A	88	PHE	0	0.025	0.017	19.866	0.085	0.085	0.000	0.000	0.000	0.000
91	A	89	THR	0	-0.077	-0.055	25.560	0.062	0.062	0.000	0.000	0.000	0.000
92	A	90	ILE	0	-0.002	0.028	22.798	0.013	0.013	0.000	0.000	0.000	0.000
93	A	91	CYS	0	0.001	0.023	27.076	0.045	0.045	0.000	0.000	0.000	0.000
94	A	92	ALA	0	0.019	-0.003	27.240	-0.075	-0.075	0.000	0.000	0.000	0.000
95	A	93	ASN	0	0.004	-0.002	27.476	-0.049	-0.049	0.000	0.000	0.000	0.000
96	A	94	VAL	0	-0.004	0.002	26.058	-0.008	-0.008	0.000	0.000	0.000	0.000
97	A	95	SER	0	-0.065	-0.044	22.301	-0.072	-0.072	0.000	0.000	0.000	0.000
98	A	96	LEU	0	-0.005	-0.006	22.969	-0.131	-0.131	0.000	0.000	0.000	0.000
99	A	97	ASP	-1	-0.772	-0.842	21.753	-1.448	-1.448	0.000	0.000	0.000	0.000
100	A	98	GLU	-1	-0.873	-0.922	24.883	-0.641	-0.641	0.000	0.000	0.000	0.000
101	A	99	ARG	1	0.804	0.870	27.041	0.762	0.762	0.000	0.000	0.000	0.000
102	A	100	SER	0	-0.032	-0.003	23.205	0.067	0.067	0.000	0.000	0.000	0.000
103	A	101	LYS	1	0.927	0.952	26.103	0.608	0.608	0.000	0.000	0.000	0.000
104	A	102	LEU	0	0.059	0.042	23.159	-0.029	-0.029	0.000	0.000	0.000	0.000
105	A	103	ALA	0	0.022	0.020	27.304	0.053	0.053	0.000	0.000	0.000	0.000
106	A	104	TYR	0	-0.024	-0.027	28.763	-0.068	-0.068	0.000	0.000	0.000	0.000
107	A	105	ASP	-1	-0.937	-0.979	30.851	-0.582	-0.582	0.000	0.000	0.000	0.000
108	A	106	VAL	0	0.026	0.019	26.318	0.025	0.025	0.000	0.000	0.000	0.000
109	A	107	THR	0	-0.088	-0.063	22.653	-0.046	-0.046	0.000	0.000	0.000	0.000
110	A	108	THR	0	0.018	-0.007	21.323	0.032	0.032	0.000	0.000	0.000	0.000
111	A	109	PRO	0	-0.007	-0.014	16.857	-0.154	-0.154	0.000	0.000	0.000	0.000
112	A	110	CYS	0	0.006	-0.001	15.598	0.091	0.091	0.000	0.000	0.000	0.000
113	A	111	GLU	-1	-0.862	-0.929	9.614	-3.089	-3.089	0.000	0.000	0.000	0.000
114	A	112	ILE	0	-0.043	-0.020	9.480	0.293	0.293	0.000	0.000	0.000	0.000
115	A	113	LYS	1	0.857	0.922	9.400	2.275	2.275	0.000	0.000	0.000	0.000
116	A	114	ALA	0	0.044	0.022	10.012	-0.698	-0.698	0.000	0.000	0.000	0.000
117	A	115	CYS	0	-0.066	-0.027	9.933	0.587	0.587	0.000	0.000	0.000	0.000
118	A	116	SER	0	0.039	0.024	11.647	-0.100	-0.100	0.000	0.000	0.000	0.000
119	A	117	LEU	0	-0.011	-0.001	14.121	0.244	0.244	0.000	0.000	0.000	0.000
120	A	118	THR	0	0.002	-0.002	15.623	0.123	0.123	0.000	0.000	0.000	0.000
121	A	119	CYS	0	-0.032	-0.007	19.089	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	120	LEU	0	0.020	0.004	21.068	0.122	0.122	0.000	0.000	0.000	0.000
123	A	121	LYS	1	0.942	0.963	24.733	0.818	0.818	0.000	0.000	0.000	0.000
124	A	122	SER	0	0.069	0.057	27.640	-0.062	-0.062	0.000	0.000	0.000	0.000
125	A	123	LYS	1	0.906	0.944	26.408	1.200	1.200	0.000	0.000	0.000	0.000
126	A	124	ASN	0	0.019	0.021	29.730	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	125	MET	0	-0.050	-0.025	31.921	0.067	0.067	0.000	0.000	0.000	0.000
128	A	126	LEU	0	0.009	0.023	27.335	-0.011	-0.011	0.000	0.000	0.000	0.000
129	A	127	THR	0	-0.063	-0.040	31.982	0.066	0.066	0.000	0.000	0.000	0.000
130	A	128	THR	0	0.001	-0.012	32.026	-0.018	-0.018	0.000	0.000	0.000	0.000
131	A	129	VAL	0	0.078	0.033	34.581	0.036	0.036	0.000	0.000	0.000	0.000
132	A	130	LYS	1	0.961	0.989	34.985	0.770	0.770	0.000	0.000	0.000	0.000
133	A	131	ASP	-1	-0.799	-0.877	35.788	-0.688	-0.688	0.000	0.000	0.000	0.000
134	A	132	LEU	0	-0.006	-0.008	39.036	0.036	0.036	0.000	0.000	0.000	0.000
135	A	133	THR	0	-0.040	-0.017	40.776	0.029	0.029	0.000	0.000	0.000	0.000
136	A	134	MET	0	-0.018	-0.018	39.365	0.026	0.026	0.000	0.000	0.000	0.000
137	A	135	LYS	1	0.892	0.957	41.871	0.535	0.535	0.000	0.000	0.000	0.000
138	A	136	THR	0	-0.049	-0.020	45.074	0.017	0.017	0.000	0.000	0.000	0.000
139	A	137	LEU	0	0.023	0.013	47.646	0.003	0.003	0.000	0.000	0.000	0.000
140	A	138	ASN	0	-0.024	-0.019	51.382	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	139	PRO	0	-0.027	-0.010	49.310	0.006	0.006	0.000	0.000	0.000	0.000
142	A	140	THR	0	-0.008	-0.037	51.381	0.012	0.012	0.000	0.000	0.000	0.000
143	A	141	HIS	0	0.027	0.024	49.409	0.003	0.003	0.000	0.000	0.000	0.000
144	A	142	ASP	-1	-0.756	-0.845	44.530	-0.459	-0.459	0.000	0.000	0.000	0.000
145	A	143	ILE	0	-0.067	-0.041	41.471	0.010	0.010	0.000	0.000	0.000	0.000
146	A	144	ILE	0	-0.008	-0.005	39.712	-0.024	-0.024	0.000	0.000	0.000	0.000
147	A	145	ALA	0	0.039	0.017	35.752	0.019	0.019	0.000	0.000	0.000	0.000
148	A	146	LEU	0	-0.056	-0.030	37.033	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	147	CYS	0	0.002	0.019	31.350	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	148	GLU	-1	-0.762	-0.860	33.227	-0.520	-0.520	0.000	0.000	0.000	0.000
151	A	149	PHE	0	0.024	0.000	26.778	-0.041	-0.041	0.000	0.000	0.000	0.000
152	A	150	GLU	-1	-0.850	-0.934	29.252	-0.516	-0.516	0.000	0.000	0.000	0.000
153	A	151	ASN	0	0.005	0.009	26.985	-0.048	-0.048	0.000	0.000	0.000	0.000
154	A	152	ILE	0	-0.011	-0.019	22.597	0.068	0.068	0.000	0.000	0.000	0.000
155	A	153	VAL	0	0.011	0.020	23.512	0.051	0.051	0.000	0.000	0.000	0.000
156	A	154	THR	0	-0.058	-0.050	26.841	0.063	0.063	0.000	0.000	0.000	0.000
157	A	155	SER	0	-0.038	-0.003	30.241	0.053	0.053	0.000	0.000	0.000	0.000
158	A	156	LYS	1	0.957	0.998	31.436	0.660	0.660	0.000	0.000	0.000	0.000
159	A	157	LYS	1	0.943	0.964	31.771	0.474	0.474	0.000	0.000	0.000	0.000
160	A	158	VAL	0	-0.047	-0.025	30.975	0.022	0.022	0.000	0.000	0.000	0.000
161	A	159	ILE	0	-0.033	-0.021	33.528	-0.009	-0.009	0.000	0.000	0.000	0.000
162	A	160	ILE	0	0.028	0.020	30.624	0.017	0.017	0.000	0.000	0.000	0.000
163	A	161	PRO	0	-0.052	-0.020	34.725	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	162	THR	0	0.027	0.010	33.383	0.010	0.010	0.000	0.000	0.000	0.000
165	A	163	TYR	0	-0.028	-0.027	36.373	0.011	0.011	0.000	0.000	0.000	0.000
166	A	164	LEU	0	-0.059	-0.023	36.154	-0.033	-0.033	0.000	0.000	0.000	0.000
167	A	165	ARG	1	0.861	0.893	38.842	0.482	0.482	0.000	0.000	0.000	0.000
168	A	166	SER	0	0.021	0.015	42.114	0.004	0.004	0.000	0.000	0.000	0.000
169	A	167	ILE	0	-0.074	-0.043	45.833	-0.006	-0.006	0.000	0.000	0.000	0.000
170	A	168	SER	0	0.032	0.012	48.355	0.001	0.001	0.000	0.000	0.000	0.000
171	A	169	VAL	0	0.060	0.042	52.124	0.000	0.000	0.000	0.000	0.000	0.000
172	A	170	ARG	1	0.866	0.925	53.639	0.307	0.307	0.000	0.000	0.000	0.000
173	A	171	ASN	0	-0.003	-0.035	52.184	-0.031	-0.031	0.000	0.000	0.000	0.000
174	A	172	LYS	1	0.887	0.943	55.245	0.264	0.264	0.000	0.000	0.000	0.000
175	A	173	ASP	-1	-0.802	-0.883	57.920	-0.282	-0.282	0.000	0.000	0.000	0.000
176	A	174	LEU	0	-0.039	-0.016	55.612	0.003	0.003	0.000	0.000	0.000	0.000
177	A	175	ASN	0	-0.031	-0.021	55.823	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	176	THR	0	-0.055	-0.049	56.111	0.012	0.012	0.000	0.000	0.000	0.000
179	A	177	LEU	0	0.037	-0.003	53.517	-0.012	-0.012	0.000	0.000	0.000	0.000
180	A	178	GLU	-1	-0.804	-0.854	53.361	-0.280	-0.280	0.000	0.000	0.000	0.000
181	A	179	ASN	0	-0.013	0.000	49.049	-0.019	-0.019	0.000	0.000	0.000	0.000
182	A	180	ILE	0	0.048	0.050	47.346	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	181	THR	0	-0.053	-0.032	44.667	-0.016	-0.016	0.000	0.000	0.000	0.000
184	A	182	THR	0	-0.021	-0.010	44.961	-0.016	-0.016	0.000	0.000	0.000	0.000
185	A	183	THR	0	0.018	0.009	43.909	0.003	0.003	0.000	0.000	0.000	0.000
186	A	184	GLU	-1	-0.794	-0.917	41.295	-0.426	-0.426	0.000	0.000	0.000	0.000
187	A	185	PHE	0	0.020	0.007	40.058	0.009	0.009	0.000	0.000	0.000	0.000
188	A	186	LYS	1	0.914	0.957	39.642	0.358	0.358	0.000	0.000	0.000	0.000
189	A	187	ASN	0	0.065	0.039	38.643	-0.016	-0.016	0.000	0.000	0.000	0.000
190	A	188	ALA	0	-0.014	0.009	36.070	-0.028	-0.028	0.000	0.000	0.000	0.000
191	A	189	ILE	0	-0.017	-0.012	34.938	-0.048	-0.048	0.000	0.000	0.000	0.000
192	A	190	THR	0	-0.024	-0.025	34.929	-0.028	-0.028	0.000	0.000	0.000	0.000
193	A	191	ASN	0	-0.076	-0.042	32.678	-0.018	-0.018	0.000	0.000	0.000	0.000
194	A	192	ALA	0	-0.044	-0.005	31.267	-0.050	-0.050	0.000	0.000	0.000	0.000
195	A	193	LYS	1	0.963	0.973	25.519	1.043	1.043	0.000	0.000	0.000	0.000
196	A	194	ILE	0	0.017	0.016	24.814	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	195	ILE	0	-0.047	-0.019	21.543	-0.058	-0.058	0.000	0.000	0.000	0.000
198	A	196	PRO	0	0.050	0.022	18.093	0.114	0.114	0.000	0.000	0.000	0.000
199	A	197	TYR	0	-0.071	-0.081	19.592	-0.101	-0.101	0.000	0.000	0.000	0.000
200	A	198	SER	0	-0.047	-0.046	21.959	0.108	0.108	0.000	0.000	0.000	0.000
201	A	199	GLY	0	0.072	0.041	22.846	0.124	0.124	0.000	0.000	0.000	0.000
202	A	200	LEU	0	-0.009	-0.010	22.753	-0.112	-0.112	0.000	0.000	0.000	0.000
203	A	201	LEU	0	-0.017	0.003	25.049	0.090	0.090	0.000	0.000	0.000	0.000
204	A	202	LEU	0	0.026	0.012	26.462	-0.026	-0.026	0.000	0.000	0.000	0.000
205	A	203	VAL	0	-0.024	-0.024	25.939	0.022	0.022	0.000	0.000	0.000	0.000
206	A	204	ILE	0	0.036	0.019	29.226	0.028	0.028	0.000	0.000	0.000	0.000
207	A	205	THR	0	-0.020	-0.017	31.020	-0.024	-0.024	0.000	0.000	0.000	0.000
208	A	206	VAL	0	-0.021	-0.008	33.253	0.036	0.036	0.000	0.000	0.000	0.000
209	A	207	THR	0	-0.005	0.000	36.397	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	208	ASP	-1	-0.794	-0.896	38.395	-0.414	-0.414	0.000	0.000	0.000	0.000
211	A	209	ASN	0	-0.045	-0.044	41.257	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	210	LYS	1	0.920	0.952	43.113	0.400	0.400	0.000	0.000	0.000	0.000
213	A	211	GLY	0	0.021	0.003	45.171	-0.015	-0.015	0.000	0.000	0.000	0.000
214	A	212	ALA	0	0.021	0.014	43.568	-0.006	-0.006	0.000	0.000	0.000	0.000
215	A	213	PHE	0	0.011	0.007	37.932	-0.027	-0.027	0.000	0.000	0.000	0.000
216	A	214	LYS	1	0.931	0.996	42.463	0.367	0.367	0.000	0.000	0.000	0.000
217	A	215	TYR	0	0.007	-0.021	43.859	-0.008	-0.008	0.000	0.000	0.000	0.000
218	A	216	ILE	0	0.016	0.040	37.710	-0.017	-0.017	0.000	0.000	0.000	0.000
219	A	217	LYS	1	0.904	0.956	36.436	0.683	0.683	0.000	0.000	0.000	0.000
220	A	218	PRO	0	0.031	0.017	38.512	-0.028	-0.028	0.000	0.000	0.000	0.000
221	A	219	GLN	0	0.030	0.013	35.786	-0.040	-0.040	0.000	0.000	0.000	0.000
222	A	220	SER	0	-0.011	0.005	33.965	-0.049	-0.049	0.000	0.000	0.000	0.000
223	A	221	GLN	0	-0.057	-0.037	27.581	-0.037	-0.037	0.000	0.000	0.000	0.000
224	A	222	PHE	0	-0.037	-0.012	32.035	-0.007	-0.007	0.000	0.000	0.000	0.000
225	A	223	ILE	0	-0.021	-0.018	28.509	-0.024	-0.024	0.000	0.000	0.000	0.000
226	A	224	VAL	0	0.013	-0.011	30.685	0.041	0.041	0.000	0.000	0.000	0.000
227	A	225	ASP	-1	-0.829	-0.889	28.801	-1.088	-1.088	0.000	0.000	0.000	0.000
228	A	226	LEU	0	0.006	-0.017	28.591	0.078	0.078	0.000	0.000	0.000	0.000
229	A	227	GLY	0	0.091	0.055	27.575	0.012	0.012	0.000	0.000	0.000	0.000
230	A	228	ALA	0	-0.044	-0.029	28.315	0.022	0.022	0.000	0.000	0.000	0.000
231	A	229	TYR	0	-0.067	-0.040	31.248	0.055	0.055	0.000	0.000	0.000	0.000
232	A	230	LEU	0	-0.019	-0.015	25.717	0.011	0.011	0.000	0.000	0.000	0.000
233	A	231	GLU	-1	-0.879	-0.952	28.199	-0.810	-0.810	0.000	0.000	0.000	0.000
234	A	232	LYS	1	0.872	0.938	30.066	0.661	0.661	0.000	0.000	0.000	0.000
235	A	233	GLU	-1	-0.849	-0.922	26.842	-0.806	-0.806	0.000	0.000	0.000	0.000
236	A	234	SER	0	-0.027	-0.019	21.933	-0.049	-0.049	0.000	0.000	0.000	0.000
237	A	235	ILE	0	0.040	0.018	20.609	-0.026	-0.026	0.000	0.000	0.000	0.000
238	A	236	TYR	0	-0.022	-0.019	14.106	0.121	0.121	0.000	0.000	0.000	0.000
239	A	237	TYR	0	0.022	0.039	19.243	-0.006	-0.006	0.000	0.000	0.000	0.000
240	A	238	VAL	0	0.020	0.001	21.841	0.025	0.025	0.000	0.000	0.000	0.000
241	A	239	THR	0	-0.087	-0.079	19.000	-0.050	-0.050	0.000	0.000	0.000	0.000
242	A	240	THR	0	-0.003	0.001	16.464	0.001	0.001	0.000	0.000	0.000	0.000
243	A	241	ASN	0	-0.052	-0.024	19.288	0.185	0.185	0.000	0.000	0.000	0.000
244	A	242	TRP	0	-0.042	-0.015	22.858	0.144	0.144	0.000	0.000	0.000	0.000
245	A	243	LYS	1	0.981	1.002	24.419	0.692	0.692	0.000	0.000	0.000	0.000
246	A	244	HIS	0	-0.029	-0.024	25.712	0.014	0.014	0.000	0.000	0.000	0.000
247	A	245	THR	0	-0.095	-0.059	27.745	0.026	0.026	0.000	0.000	0.000	0.000
248	A	246	ALA	0	0.027	0.008	30.874	0.036	0.036	0.000	0.000	0.000	0.000
249	A	247	THR	0	-0.011	0.007	32.210	-0.044	-0.044	0.000	0.000	0.000	0.000
250	A	248	ARG	1	0.870	0.930	34.603	0.521	0.521	0.000	0.000	0.000	0.000
251	A	249	PHE	0	0.007	-0.008	37.945	-0.026	-0.026	0.000	0.000	0.000	0.000
252	A	250	ALA	0	-0.011	-0.005	40.654	0.025	0.025	0.000	0.000	0.000	0.000
253	A	251	ILE	0	-0.016	-0.012	43.770	-0.018	-0.018	0.000	0.000	0.000	0.000
254	A	252	LYS	1	0.948	0.977	44.666	0.441	0.441	0.000	0.000	0.000	0.000
255	A	253	PRO	0	0.002	-0.011	48.717	-0.010	-0.010	0.000	0.000	0.000	0.000
256	A	254	MET	-1	-0.923	-0.924	47.859	-0.347	-0.347	0.000	0.000	0.000	0.000

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