FMO DATABASE

FMODB ID: 55Y3Z

Calculation Name: 2I6T-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: 2I6T

Chain ID: A

ChEMBL ID:

UniProt ID: Q8IX04

Base Structure: X-ray

Registration Date: 2025-10-05

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	290
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3977302.715766
FMO2-HF: Nuclear repulsion	3867533.490918
FMO2-HF: Total energy	-109769.224847
FMO2-MP2: Total energy	-110090.378365

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:182:VAL)

Summations of interaction energy for fragment #1(A:182:VAL)

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.
-68.336	-65.164	14.195	-9.058	-8.311	-0.092

Interaction energy analysis for fragmet #1(A:182:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.842 / q_NPA : 0.898

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	184	LYS	1	0.834	0.918	2.880	33.817	36.087	0.221	-0.799	-1.692	-0.001
4	A	185	ILE	0	-0.003	-0.006	4.107	2.121	2.170	0.002	-0.016	-0.035	0.000
27	A	208	ASP	-1	-0.814	-0.878	2.016	-111.167	-111.017	13.975	-8.037	-6.089	-0.091
28	A	209	ARG	1	0.823	0.912	4.172	35.796	36.035	-0.001	-0.024	-0.215	0.000
65	A	246	SER	0	-0.032	-0.012	5.050	-5.534	-5.490	-0.001	0.000	-0.043	0.000
66	A	247	LYS	1	0.878	0.934	3.915	62.003	62.423	-0.001	-0.182	-0.237	0.000
5	A	186	THR	0	0.027	0.010	7.916	0.779	0.779	0.000	0.000	0.000	0.000
6	A	187	VAL	0	-0.048	-0.010	10.884	0.469	0.469	0.000	0.000	0.000	0.000
7	A	188	VAL	0	0.046	0.021	14.445	0.328	0.328	0.000	0.000	0.000	0.000
8	A	189	GLY	0	0.044	0.038	17.170	0.618	0.618	0.000	0.000	0.000	0.000
9	A	190	GLY	0	0.023	-0.003	19.388	-0.668	-0.668	0.000	0.000	0.000	0.000
10	A	191	GLY	0	0.034	0.024	21.613	0.339	0.339	0.000	0.000	0.000	0.000
11	A	192	GLU	-1	-0.865	-0.920	22.965	-11.658	-11.658	0.000	0.000	0.000	0.000
12	A	193	LEU	0	0.025	0.009	21.494	-0.408	-0.408	0.000	0.000	0.000	0.000
13	A	194	GLY	0	0.098	0.067	19.036	-0.661	-0.661	0.000	0.000	0.000	0.000
14	A	195	ILE	0	0.009	0.008	18.320	-1.040	-1.040	0.000	0.000	0.000	0.000
15	A	196	ALA	0	0.000	-0.003	19.412	-0.562	-0.562	0.000	0.000	0.000	0.000
16	A	197	CYS	0	-0.039	-0.018	16.480	-0.376	-0.376	0.000	0.000	0.000	0.000
17	A	198	THR	0	0.009	-0.006	14.098	-1.396	-1.396	0.000	0.000	0.000	0.000
18	A	199	LEU	0	0.007	0.015	15.240	-1.022	-1.022	0.000	0.000	0.000	0.000
19	A	200	ALA	0	-0.022	-0.001	17.093	-0.393	-0.393	0.000	0.000	0.000	0.000
20	A	201	ILE	0	-0.002	-0.016	11.152	-0.530	-0.530	0.000	0.000	0.000	0.000
21	A	202	SER	0	-0.019	-0.018	12.555	-1.928	-1.928	0.000	0.000	0.000	0.000
22	A	203	ALA	0	-0.028	-0.013	13.644	-0.419	-0.419	0.000	0.000	0.000	0.000
23	A	204	LYS	1	0.899	0.948	14.417	19.485	19.485	0.000	0.000	0.000	0.000
24	A	205	GLY	0	0.009	0.019	11.556	-0.397	-0.397	0.000	0.000	0.000	0.000
25	A	206	ILE	0	-0.059	-0.020	9.343	-2.364	-2.364	0.000	0.000	0.000	0.000
26	A	207	ALA	0	-0.016	-0.009	6.544	-4.253	-4.253	0.000	0.000	0.000	0.000
29	A	210	LEU	0	0.014	0.017	5.651	-1.215	-1.215	0.000	0.000	0.000	0.000
30	A	211	VAL	0	0.018	0.011	8.398	1.323	1.323	0.000	0.000	0.000	0.000
31	A	212	LEU	0	0.001	0.006	10.918	0.453	0.453	0.000	0.000	0.000	0.000
32	A	213	LEU	0	0.012	-0.002	14.224	0.551	0.551	0.000	0.000	0.000	0.000
33	A	214	ASP	-1	-0.765	-0.880	16.956	-12.073	-12.073	0.000	0.000	0.000	0.000
34	A	215	LEU	0	0.015	-0.004	19.032	0.577	0.577	0.000	0.000	0.000	0.000
35	A	216	SER	0	-0.039	-0.023	22.252	0.324	0.324	0.000	0.000	0.000	0.000
36	A	217	GLU	-1	-0.831	-0.937	23.934	-11.963	-11.963	0.000	0.000	0.000	0.000
37	A	218	GLY	0	0.025	0.026	23.914	0.259	0.259	0.000	0.000	0.000	0.000
38	A	219	THR	0	0.039	0.025	24.910	0.218	0.218	0.000	0.000	0.000	0.000
39	A	220	LYS	1	0.736	0.840	23.873	11.950	11.950	0.000	0.000	0.000	0.000
40	A	221	GLY	0	0.050	0.048	25.685	0.082	0.082	0.000	0.000	0.000	0.000
41	A	222	ALA	0	0.090	0.040	25.383	-0.433	-0.433	0.000	0.000	0.000	0.000
42	A	223	THR	0	-0.098	-0.052	20.729	-0.255	-0.255	0.000	0.000	0.000	0.000
43	A	224	MET	0	-0.023	-0.014	20.817	-0.733	-0.733	0.000	0.000	0.000	0.000
44	A	225	ASP	-1	-0.840	-0.924	22.135	-11.564	-11.564	0.000	0.000	0.000	0.000
45	A	226	LEU	0	-0.029	-0.019	17.202	-0.186	-0.186	0.000	0.000	0.000	0.000
46	A	227	GLU	0	-0.017	-0.015	16.228	-0.690	-0.690	0.000	0.000	0.000	0.000
47	A	228	ILE	0	-0.045	-0.022	19.372	-0.159	-0.159	0.000	0.000	0.000	0.000
48	A	229	PHE	0	-0.061	-0.035	19.841	0.018	0.018	0.000	0.000	0.000	0.000
49	A	230	ASN	0	-0.029	-0.005	17.386	-0.866	-0.866	0.000	0.000	0.000	0.000
50	A	231	LEU	0	0.020	0.019	14.732	-0.370	-0.370	0.000	0.000	0.000	0.000
51	A	232	PRO	0	0.041	0.022	12.525	-0.819	-0.819	0.000	0.000	0.000	0.000
52	A	233	ASN	0	-0.035	-0.033	7.746	-1.115	-1.115	0.000	0.000	0.000	0.000
53	A	234	VAL	0	0.009	0.011	8.839	-2.200	-2.200	0.000	0.000	0.000	0.000
54	A	235	GLU	-1	-0.939	-0.968	10.154	-22.207	-22.207	0.000	0.000	0.000	0.000
55	A	236	ILE	0	-0.016	-0.009	12.146	-0.017	-0.017	0.000	0.000	0.000	0.000
56	A	237	SER	0	0.030	0.017	14.599	0.820	0.820	0.000	0.000	0.000	0.000
57	A	238	LYS	1	0.870	0.929	16.516	13.160	13.160	0.000	0.000	0.000	0.000
58	A	239	ASP	-1	-0.839	-0.883	16.135	-15.116	-15.116	0.000	0.000	0.000	0.000
59	A	240	LEU	0	0.050	0.011	15.590	-0.949	-0.949	0.000	0.000	0.000	0.000
60	A	241	SER	0	-0.026	-0.016	14.208	-1.267	-1.267	0.000	0.000	0.000	0.000
61	A	242	ALA	0	0.040	0.024	11.682	-1.345	-1.345	0.000	0.000	0.000	0.000
62	A	243	SER	0	-0.010	-0.018	10.073	-2.260	-2.260	0.000	0.000	0.000	0.000
63	A	244	ALA	0	-0.010	0.013	8.911	-2.108	-2.108	0.000	0.000	0.000	0.000
64	A	245	HIS	0	-0.015	-0.009	5.838	-3.136	-3.136	0.000	0.000	0.000	0.000
67	A	248	VAL	0	-0.015	-0.008	7.509	2.521	2.521	0.000	0.000	0.000	0.000
68	A	249	VAL	0	0.009	0.014	10.079	-1.064	-1.064	0.000	0.000	0.000	0.000
69	A	250	ILE	0	0.000	-0.003	12.651	1.164	1.164	0.000	0.000	0.000	0.000
70	A	251	PHE	0	0.015	0.002	15.301	0.247	0.247	0.000	0.000	0.000	0.000
71	A	252	THR	0	-0.025	-0.046	18.227	0.402	0.402	0.000	0.000	0.000	0.000
72	A	253	VAL	0	0.035	0.044	20.916	0.358	0.358	0.000	0.000	0.000	0.000
73	A	254	ASN	0	0.005	-0.005	23.466	0.294	0.294	0.000	0.000	0.000	0.000
74	A	255	SER	0	0.026	0.013	26.918	0.392	0.392	0.000	0.000	0.000	0.000
75	A	256	LEU	0	-0.010	0.003	29.506	0.145	0.145	0.000	0.000	0.000	0.000
76	A	257	GLY	0	0.050	0.029	32.444	0.080	0.080	0.000	0.000	0.000	0.000
77	A	258	SER	0	-0.019	-0.013	36.004	0.118	0.118	0.000	0.000	0.000	0.000
78	A	259	SER	0	-0.063	-0.053	38.493	0.274	0.274	0.000	0.000	0.000	0.000
79	A	260	GLN	0	-0.003	0.014	36.326	-0.100	-0.100	0.000	0.000	0.000	0.000
80	A	261	SER	0	-0.003	-0.024	40.745	0.045	0.045	0.000	0.000	0.000	0.000
81	A	262	TYR	0	0.047	-0.001	34.274	-0.163	-0.163	0.000	0.000	0.000	0.000
82	A	263	LEU	0	0.041	0.029	36.757	-0.231	-0.231	0.000	0.000	0.000	0.000
83	A	264	ASP	-1	-0.838	-0.894	36.309	-7.837	-7.837	0.000	0.000	0.000	0.000
84	A	265	VAL	0	-0.032	-0.002	33.798	-0.220	-0.220	0.000	0.000	0.000	0.000
85	A	266	VAL	0	0.002	-0.002	31.535	-0.343	-0.343	0.000	0.000	0.000	0.000
86	A	267	GLN	0	-0.035	-0.029	31.487	-0.147	-0.147	0.000	0.000	0.000	0.000
87	A	268	SER	0	0.018	0.013	31.905	-0.151	-0.151	0.000	0.000	0.000	0.000
88	A	269	ASN	0	0.001	-0.019	26.555	-0.415	-0.415	0.000	0.000	0.000	0.000
89	A	270	VAL	0	-0.017	-0.008	27.286	-0.459	-0.459	0.000	0.000	0.000	0.000
90	A	271	ASP	-1	-0.826	-0.899	27.788	-9.533	-9.533	0.000	0.000	0.000	0.000
91	A	272	MET	0	-0.063	-0.016	25.403	-0.277	-0.277	0.000	0.000	0.000	0.000
92	A	273	PHE	0	-0.009	-0.015	22.093	-0.553	-0.553	0.000	0.000	0.000	0.000
93	A	274	ARG	1	0.793	0.871	23.466	9.092	9.092	0.000	0.000	0.000	0.000
94	A	275	ALA	0	-0.035	-0.004	24.865	-0.126	-0.126	0.000	0.000	0.000	0.000
95	A	276	LEU	0	-0.049	-0.024	19.975	-0.434	-0.434	0.000	0.000	0.000	0.000
96	A	277	VAL	0	-0.012	-0.008	19.194	-0.714	-0.714	0.000	0.000	0.000	0.000
97	A	278	PRO	0	0.034	0.026	18.851	-0.727	-0.727	0.000	0.000	0.000	0.000
98	A	279	ALA	0	-0.007	0.002	18.843	-0.468	-0.468	0.000	0.000	0.000	0.000
99	A	280	LEU	0	-0.005	-0.011	14.492	-0.825	-0.825	0.000	0.000	0.000	0.000
100	A	281	GLY	0	0.023	0.015	13.986	-1.274	-1.274	0.000	0.000	0.000	0.000
101	A	282	HIS	0	-0.004	-0.007	14.901	-0.919	-0.919	0.000	0.000	0.000	0.000
102	A	283	TYR	0	0.030	0.012	12.388	-0.380	-0.380	0.000	0.000	0.000	0.000
103	A	284	SER	0	-0.001	0.004	10.061	-2.780	-2.780	0.000	0.000	0.000	0.000
104	A	285	GLN	0	-0.002	0.021	11.175	-0.265	-0.265	0.000	0.000	0.000	0.000
105	A	286	HIS	0	-0.011	-0.009	10.107	1.352	1.352	0.000	0.000	0.000	0.000
106	A	287	SER	0	-0.057	-0.024	10.118	-0.318	-0.318	0.000	0.000	0.000	0.000
107	A	288	VAL	0	-0.004	0.010	11.202	1.799	1.799	0.000	0.000	0.000	0.000
108	A	289	LEU	0	-0.006	0.000	13.261	-0.786	-0.786	0.000	0.000	0.000	0.000
109	A	290	LEU	0	-0.005	-0.007	15.616	0.589	0.589	0.000	0.000	0.000	0.000
110	A	291	VAL	0	-0.007	-0.008	17.198	-0.136	-0.136	0.000	0.000	0.000	0.000
111	A	292	ALA	0	0.009	-0.012	20.123	0.289	0.289	0.000	0.000	0.000	0.000
112	A	293	SER	0	-0.060	-0.043	21.822	0.265	0.265	0.000	0.000	0.000	0.000
113	A	294	GLN	0	-0.030	0.002	24.334	0.182	0.182	0.000	0.000	0.000	0.000
114	A	295	PRO	0	0.038	0.016	27.985	0.048	0.048	0.000	0.000	0.000	0.000
115	A	296	VAL	0	0.033	0.015	24.499	-0.097	-0.097	0.000	0.000	0.000	0.000
116	A	297	GLU	-1	-0.828	-0.890	26.238	-10.944	-10.944	0.000	0.000	0.000	0.000
117	A	298	ILE	0	0.046	0.022	27.986	-0.197	-0.197	0.000	0.000	0.000	0.000
118	A	299	MET	0	-0.004	0.006	25.151	0.038	0.038	0.000	0.000	0.000	0.000
119	A	300	THR	0	-0.038	-0.022	22.375	-0.677	-0.677	0.000	0.000	0.000	0.000
120	A	301	TYR	0	0.029	0.013	24.168	-0.342	-0.342	0.000	0.000	0.000	0.000
121	A	302	VAL	0	-0.009	-0.006	25.600	-0.065	-0.065	0.000	0.000	0.000	0.000
122	A	303	THR	0	0.013	-0.014	19.739	-0.227	-0.227	0.000	0.000	0.000	0.000
123	A	304	TRP	0	-0.024	0.003	21.869	-0.148	-0.148	0.000	0.000	0.000	0.000
124	A	305	LYS	1	0.804	0.885	23.336	10.177	10.177	0.000	0.000	0.000	0.000
125	A	306	LEU	0	-0.018	0.004	23.551	0.096	0.096	0.000	0.000	0.000	0.000
126	A	307	SER	0	-0.004	-0.020	19.055	-0.265	-0.265	0.000	0.000	0.000	0.000
127	A	308	THR	0	-0.085	-0.039	20.665	-0.211	-0.211	0.000	0.000	0.000	0.000
128	A	309	PHE	0	0.004	0.008	14.568	-0.132	-0.132	0.000	0.000	0.000	0.000
129	A	310	PRO	0	0.011	-0.005	18.693	0.606	0.606	0.000	0.000	0.000	0.000
130	A	311	ALA	0	0.031	0.015	20.388	-0.543	-0.543	0.000	0.000	0.000	0.000
131	A	312	ASN	0	-0.015	-0.007	18.940	0.212	0.212	0.000	0.000	0.000	0.000
132	A	313	ARG	1	0.821	0.912	14.462	18.375	18.375	0.000	0.000	0.000	0.000
133	A	314	VAL	0	0.003	0.003	16.935	-0.636	-0.636	0.000	0.000	0.000	0.000
134	A	315	ILE	0	0.008	0.006	17.553	0.544	0.544	0.000	0.000	0.000	0.000
135	A	316	GLY	0	0.055	0.034	20.089	-0.368	-0.368	0.000	0.000	0.000	0.000
136	A	317	ILE	0	-0.043	-0.038	20.789	-0.113	-0.113	0.000	0.000	0.000	0.000
137	A	318	GLY	0	0.046	0.031	22.702	0.048	0.048	0.000	0.000	0.000	0.000
138	A	319	CYS	0	0.005	0.006	26.240	0.217	0.217	0.000	0.000	0.000	0.000
139	A	320	ASN	0	0.026	0.016	21.401	0.343	0.343	0.000	0.000	0.000	0.000
140	A	321	LEU	0	-0.048	-0.017	25.126	0.027	0.027	0.000	0.000	0.000	0.000
141	A	322	ASP	-1	-0.786	-0.897	26.273	-10.161	-10.161	0.000	0.000	0.000	0.000
142	A	323	SER	0	0.032	0.008	26.924	0.377	0.377	0.000	0.000	0.000	0.000
143	A	324	GLN	0	0.031	0.024	22.243	-0.451	-0.451	0.000	0.000	0.000	0.000
144	A	325	ARG	1	0.809	0.901	26.453	10.875	10.875	0.000	0.000	0.000	0.000
145	A	326	LEU	0	0.028	0.011	29.448	0.222	0.222	0.000	0.000	0.000	0.000
146	A	327	GLN	0	-0.018	-0.020	26.807	-0.165	-0.165	0.000	0.000	0.000	0.000
147	A	328	TYR	0	0.010	0.019	26.847	0.317	0.317	0.000	0.000	0.000	0.000
148	A	329	ILE	0	-0.042	-0.010	29.309	0.226	0.226	0.000	0.000	0.000	0.000
149	A	330	ILE	0	0.034	0.027	32.925	0.280	0.280	0.000	0.000	0.000	0.000
150	A	331	THR	0	0.000	-0.008	29.329	0.195	0.195	0.000	0.000	0.000	0.000
151	A	332	ASN	0	-0.018	-0.001	27.828	0.115	0.115	0.000	0.000	0.000	0.000
152	A	333	VAL	0	-0.031	-0.004	31.789	0.194	0.194	0.000	0.000	0.000	0.000
153	A	334	LEU	0	-0.083	-0.046	35.143	0.279	0.279	0.000	0.000	0.000	0.000
154	A	335	LYS	1	0.868	0.938	34.218	9.433	9.433	0.000	0.000	0.000	0.000
155	A	336	ALA	0	0.054	0.034	35.912	0.063	0.063	0.000	0.000	0.000	0.000
156	A	337	GLN	0	-0.053	-0.048	31.405	-0.318	-0.318	0.000	0.000	0.000	0.000
157	A	338	THR	0	0.001	0.027	30.805	-0.456	-0.456	0.000	0.000	0.000	0.000
158	A	339	SER	0	0.047	-0.013	31.838	-0.172	-0.172	0.000	0.000	0.000	0.000
159	A	340	GLY	0	-0.032	-0.029	32.441	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	341	LYS	1	0.788	0.880	27.074	11.217	11.217	0.000	0.000	0.000	0.000
161	A	342	GLU	-1	-0.779	-0.890	28.889	-10.092	-10.092	0.000	0.000	0.000	0.000
162	A	343	VAL	0	-0.026	0.011	31.592	0.171	0.171	0.000	0.000	0.000	0.000
163	A	344	TRP	0	-0.012	-0.016	25.076	-0.614	-0.614	0.000	0.000	0.000	0.000
164	A	345	VAL	0	-0.001	-0.002	30.407	0.374	0.374	0.000	0.000	0.000	0.000
165	A	346	ILE	0	-0.033	-0.007	30.271	-0.501	-0.501	0.000	0.000	0.000	0.000
166	A	347	GLY	0	0.031	0.005	31.646	0.277	0.277	0.000	0.000	0.000	0.000
167	A	348	GLU	-1	-0.857	-0.898	31.214	-9.182	-9.182	0.000	0.000	0.000	0.000
168	A	349	GLN	0	-0.069	-0.051	28.905	0.213	0.213	0.000	0.000	0.000	0.000
169	A	350	GLY	0	0.063	0.031	31.705	0.164	0.164	0.000	0.000	0.000	0.000
170	A	351	GLU	-1	-0.984	-0.990	34.783	-8.357	-8.357	0.000	0.000	0.000	0.000
171	A	352	ASP	-1	-0.846	-0.897	37.429	-7.890	-7.890	0.000	0.000	0.000	0.000
172	A	353	LYS	1	0.792	0.880	33.074	9.300	9.300	0.000	0.000	0.000	0.000
173	A	354	VAL	0	0.055	0.030	35.974	0.163	0.163	0.000	0.000	0.000	0.000
174	A	355	LEU	0	-0.025	-0.012	35.082	-0.352	-0.352	0.000	0.000	0.000	0.000
175	A	356	THR	0	0.003	0.003	33.296	0.228	0.228	0.000	0.000	0.000	0.000
176	A	357	TRP	0	0.029	0.004	34.316	-0.192	-0.192	0.000	0.000	0.000	0.000
177	A	358	SER	0	-0.003	-0.009	30.482	0.067	0.067	0.000	0.000	0.000	0.000
178	A	359	GLY	0	0.028	-0.002	32.367	0.297	0.297	0.000	0.000	0.000	0.000
179	A	360	GLN	0	-0.035	0.003	27.639	0.205	0.205	0.000	0.000	0.000	0.000
180	A	361	GLU	-1	-0.903	-0.933	27.911	-11.524	-11.524	0.000	0.000	0.000	0.000
181	A	362	GLU	-1	-0.874	-0.932	31.844	-8.705	-8.705	0.000	0.000	0.000	0.000
182	A	363	VAL	0	0.015	0.015	35.366	0.001	0.001	0.000	0.000	0.000	0.000
183	A	364	VAL	0	-0.004	0.012	36.134	0.175	0.175	0.000	0.000	0.000	0.000
184	A	365	SER	0	0.052	0.011	39.208	0.055	0.055	0.000	0.000	0.000	0.000
185	A	366	HIS	0	0.089	0.040	42.578	-0.180	-0.180	0.000	0.000	0.000	0.000
186	A	367	THR	0	0.029	0.007	44.073	-0.098	-0.098	0.000	0.000	0.000	0.000
187	A	368	SER	0	-0.013	-0.011	40.801	0.001	0.001	0.000	0.000	0.000	0.000
188	A	369	GLN	0	0.018	0.008	39.107	0.000	0.000	0.000	0.000	0.000	0.000
189	A	370	VAL	0	0.036	0.037	40.369	-0.120	-0.120	0.000	0.000	0.000	0.000
190	A	371	GLN	0	0.005	0.016	42.136	-0.092	-0.092	0.000	0.000	0.000	0.000
191	A	372	LEU	0	-0.016	-0.011	37.345	-0.039	-0.039	0.000	0.000	0.000	0.000
192	A	373	SER	0	0.023	-0.011	37.861	-0.101	-0.101	0.000	0.000	0.000	0.000
193	A	374	ASN	0	0.016	0.003	38.884	-0.156	-0.156	0.000	0.000	0.000	0.000
194	A	375	ARG	1	0.929	0.960	40.704	7.749	7.749	0.000	0.000	0.000	0.000
195	A	376	ALA	0	-0.001	-0.002	35.637	-0.068	-0.068	0.000	0.000	0.000	0.000
196	A	377	MET	0	0.021	0.004	37.139	-0.275	-0.275	0.000	0.000	0.000	0.000
197	A	378	GLU	-1	-0.965	-0.976	38.809	-7.248	-7.248	0.000	0.000	0.000	0.000
198	A	379	LEU	0	-0.048	-0.021	36.813	0.013	0.013	0.000	0.000	0.000	0.000
199	A	380	LEU	0	-0.081	-0.055	32.841	-0.343	-0.343	0.000	0.000	0.000	0.000
200	A	381	ARG	1	0.947	0.988	36.488	7.373	7.373	0.000	0.000	0.000	0.000
201	A	382	VAL	0	0.061	0.029	38.163	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	383	LYS	1	0.868	0.948	32.015	9.620	9.620	0.000	0.000	0.000	0.000
203	A	384	GLY	0	0.095	0.055	33.607	-0.042	-0.042	0.000	0.000	0.000	0.000
204	A	385	GLN	0	0.026	0.014	28.446	-0.242	-0.242	0.000	0.000	0.000	0.000
205	A	386	ARG	1	0.953	0.984	29.403	9.659	9.659	0.000	0.000	0.000	0.000
206	A	387	SER	0	0.029	-0.019	25.234	-0.371	-0.371	0.000	0.000	0.000	0.000
207	A	388	TRP	0	0.101	0.032	23.842	-0.634	-0.634	0.000	0.000	0.000	0.000
208	A	389	SER	0	-0.066	-0.026	23.672	-0.323	-0.323	0.000	0.000	0.000	0.000
209	A	390	VAL	0	0.016	0.011	22.395	-0.372	-0.372	0.000	0.000	0.000	0.000
210	A	391	GLY	0	0.045	0.016	20.103	-0.570	-0.570	0.000	0.000	0.000	0.000
211	A	392	LEU	0	-0.002	-0.010	19.002	-0.988	-0.988	0.000	0.000	0.000	0.000
212	A	393	SER	0	-0.012	-0.006	19.648	-0.766	-0.766	0.000	0.000	0.000	0.000
213	A	394	VAL	0	0.026	0.007	16.190	-0.499	-0.499	0.000	0.000	0.000	0.000
214	A	395	ALA	0	0.005	-0.002	15.177	-1.126	-1.126	0.000	0.000	0.000	0.000
215	A	396	ASP	-1	-0.798	-0.905	14.958	-17.693	-17.693	0.000	0.000	0.000	0.000
216	A	397	MET	0	-0.018	0.007	16.187	-0.508	-0.508	0.000	0.000	0.000	0.000
217	A	398	VAL	0	0.017	0.004	11.206	-1.047	-1.047	0.000	0.000	0.000	0.000
218	A	399	ASP	-1	-0.843	-0.918	11.287	-26.493	-26.493	0.000	0.000	0.000	0.000
219	A	400	SER	0	-0.017	-0.048	11.461	-1.835	-1.835	0.000	0.000	0.000	0.000
220	A	401	ILE	0	0.008	0.026	11.004	-0.425	-0.425	0.000	0.000	0.000	0.000
221	A	402	VAL	0	-0.055	-0.040	7.015	-1.738	-1.738	0.000	0.000	0.000	0.000
222	A	403	ASN	0	-0.053	-0.033	7.321	-8.604	-8.604	0.000	0.000	0.000	0.000
223	A	404	ASN	0	-0.049	-0.020	9.289	3.377	3.377	0.000	0.000	0.000	0.000
224	A	405	LYS	1	0.874	0.942	11.719	23.530	23.530	0.000	0.000	0.000	0.000
225	A	406	LYS	1	0.912	0.966	14.700	19.467	19.467	0.000	0.000	0.000	0.000
226	A	407	LYS	1	0.838	0.931	17.499	16.893	16.893	0.000	0.000	0.000	0.000
227	A	408	VAL	0	-0.008	0.002	19.386	-0.275	-0.275	0.000	0.000	0.000	0.000
228	A	409	HIS	0	0.017	0.025	18.524	-0.731	-0.731	0.000	0.000	0.000	0.000
229	A	410	SER	0	-0.020	-0.016	22.631	0.137	0.137	0.000	0.000	0.000	0.000
230	A	411	VAL	0	0.024	0.003	20.667	-0.115	-0.115	0.000	0.000	0.000	0.000
231	A	412	SER	0	-0.007	-0.003	23.884	0.371	0.371	0.000	0.000	0.000	0.000
232	A	413	ALA	0	0.058	0.017	23.833	-0.574	-0.574	0.000	0.000	0.000	0.000
233	A	414	LEU	0	-0.009	0.000	25.271	0.484	0.484	0.000	0.000	0.000	0.000
234	A	415	ALA	0	0.012	0.000	27.598	-0.013	-0.013	0.000	0.000	0.000	0.000
235	A	416	LYS	1	0.868	0.934	30.878	9.204	9.204	0.000	0.000	0.000	0.000
236	A	417	GLY	0	-0.005	-0.002	32.102	-0.221	-0.221	0.000	0.000	0.000	0.000
237	A	418	TYR	0	-0.019	-0.009	28.645	0.037	0.037	0.000	0.000	0.000	0.000
238	A	419	TYR	0	0.031	0.004	33.494	0.100	0.100	0.000	0.000	0.000	0.000
239	A	420	ASP	-1	-0.867	-0.926	37.675	-7.732	-7.732	0.000	0.000	0.000	0.000
240	A	421	ILE	0	-0.016	0.013	34.654	0.175	0.175	0.000	0.000	0.000	0.000
241	A	422	ASN	0	0.004	-0.014	36.167	-0.300	-0.300	0.000	0.000	0.000	0.000
242	A	423	SER	0	0.013	0.024	35.956	-0.036	-0.036	0.000	0.000	0.000	0.000
243	A	424	GLU	-1	-0.835	-0.908	31.037	-10.070	-10.070	0.000	0.000	0.000	0.000
244	A	425	VAL	0	0.018	0.025	31.189	-0.093	-0.093	0.000	0.000	0.000	0.000
245	A	426	PHE	0	-0.033	-0.014	23.764	-0.131	-0.131	0.000	0.000	0.000	0.000
246	A	427	LEU	0	0.022	0.009	28.594	0.198	0.198	0.000	0.000	0.000	0.000
247	A	428	SER	0	-0.035	-0.021	27.326	-0.513	-0.513	0.000	0.000	0.000	0.000
248	A	429	LEU	0	0.033	0.016	27.021	0.510	0.510	0.000	0.000	0.000	0.000
249	A	430	PRO	0	0.016	0.031	26.145	-0.588	-0.588	0.000	0.000	0.000	0.000
250	A	431	CYS	0	-0.019	-0.014	22.460	0.224	0.224	0.000	0.000	0.000	0.000
251	A	432	ILE	0	-0.005	0.000	19.254	-0.471	-0.471	0.000	0.000	0.000	0.000
252	A	433	LEU	0	-0.002	0.001	16.564	-0.264	-0.264	0.000	0.000	0.000	0.000
253	A	434	GLY	0	0.005	-0.003	13.962	-0.161	-0.161	0.000	0.000	0.000	0.000
254	A	435	THR	0	-0.034	-0.032	8.852	-0.449	-0.449	0.000	0.000	0.000	0.000
255	A	436	ASN	0	-0.040	-0.021	11.532	-1.349	-1.349	0.000	0.000	0.000	0.000
256	A	437	GLY	0	0.036	0.019	14.462	1.273	1.273	0.000	0.000	0.000	0.000
257	A	438	VAL	0	-0.019	-0.013	16.512	-0.190	-0.190	0.000	0.000	0.000	0.000
258	A	439	SER	0	-0.080	-0.049	18.576	-0.014	-0.014	0.000	0.000	0.000	0.000
259	A	440	GLU	-1	-0.879	-0.937	20.590	-11.486	-11.486	0.000	0.000	0.000	0.000
260	A	441	VAL	0	-0.008	0.002	23.929	-0.407	-0.407	0.000	0.000	0.000	0.000
261	A	442	ILE	0	-0.038	-0.024	25.405	0.350	0.350	0.000	0.000	0.000	0.000
262	A	443	LYS	1	0.936	0.971	28.422	10.658	10.658	0.000	0.000	0.000	0.000
263	A	444	THR	0	0.006	-0.002	32.155	-0.031	-0.031	0.000	0.000	0.000	0.000
264	A	445	THR	0	-0.026	-0.010	34.513	0.190	0.190	0.000	0.000	0.000	0.000
265	A	446	LEU	0	-0.072	-0.036	37.713	0.095	0.095	0.000	0.000	0.000	0.000
266	A	447	LYS	1	0.870	0.938	39.400	7.759	7.759	0.000	0.000	0.000	0.000
267	A	448	GLU	-1	-0.885	-0.957	42.547	-7.256	-7.256	0.000	0.000	0.000	0.000
268	A	449	ASP	-1	-0.885	-0.918	43.924	-6.985	-6.985	0.000	0.000	0.000	0.000
269	A	450	THR	0	0.049	0.009	44.298	-0.073	-0.073	0.000	0.000	0.000	0.000
270	A	451	VAL	0	-0.043	-0.024	38.786	-0.127	-0.127	0.000	0.000	0.000	0.000
271	A	452	THR	0	-0.002	-0.015	40.048	-0.259	-0.259	0.000	0.000	0.000	0.000
272	A	453	GLU	-1	-0.863	-0.918	40.896	-6.981	-6.981	0.000	0.000	0.000	0.000
273	A	454	LYS	1	0.845	0.916	39.824	7.633	7.633	0.000	0.000	0.000	0.000
274	A	455	LEU	0	-0.001	0.015	34.825	-0.141	-0.141	0.000	0.000	0.000	0.000
275	A	456	GLN	0	0.001	-0.019	37.388	-0.018	-0.018	0.000	0.000	0.000	0.000
276	A	457	SER	0	-0.003	0.003	39.871	0.099	0.099	0.000	0.000	0.000	0.000
277	A	458	SER	0	-0.008	-0.024	35.764	0.044	0.044	0.000	0.000	0.000	0.000
278	A	459	ALA	0	-0.038	-0.020	35.616	-0.084	-0.084	0.000	0.000	0.000	0.000
279	A	460	SER	0	0.004	-0.014	36.640	-0.005	-0.005	0.000	0.000	0.000	0.000
280	A	461	SER	0	-0.027	-0.004	38.485	0.142	0.142	0.000	0.000	0.000	0.000
281	A	462	ILE	0	-0.016	-0.011	32.370	-0.031	-0.031	0.000	0.000	0.000	0.000
282	A	463	HIS	0	0.003	0.000	35.212	-0.259	-0.259	0.000	0.000	0.000	0.000
283	A	464	SER	0	-0.040	-0.041	36.441	0.092	0.092	0.000	0.000	0.000	0.000
284	A	465	LEU	0	-0.002	0.000	35.732	0.068	0.068	0.000	0.000	0.000	0.000
285	A	466	GLN	0	-0.006	-0.032	31.454	-0.260	-0.260	0.000	0.000	0.000	0.000
286	A	467	GLN	0	-0.056	-0.024	34.723	-0.206	-0.206	0.000	0.000	0.000	0.000
287	A	468	GLN	0	-0.044	-0.015	37.541	0.134	0.134	0.000	0.000	0.000	0.000
288	A	469	LEU	0	-0.043	-0.006	31.732	0.023	0.023	0.000	0.000	0.000	0.000
289	A	470	LYS	1	0.897	0.947	34.608	8.038	8.038	0.000	0.000	0.000	0.000
290	A	471	LEU	-1	-0.766	-0.868	28.796	-9.903	-9.903	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:182:VAL)