FMO DATABASE

FMODB ID: ZZQ3N

Calculation Name: 6BG8-A-Xray547

Preferred Name:

Target Type:

Ligand Name: phosphate ion | sulfate ion | glycerol | chloride ion

Ligand 3-letter code: PO4 | SO4 | GOL | CL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6BG8

Chain ID: A

ChEMBL ID:

UniProt ID: Q086E4

Base Structure: X-ray

Registration Date: 2025-10-06

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	239
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2754266.309889
FMO2-HF: Nuclear repulsion	2667563.824285
FMO2-HF: Total energy	-86702.485603
FMO2-MP2: Total energy	-86958.033786

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.
-201.633	-193.671	1.933	-4.672	-5.224	-0.052

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 : 0.801 / q_NPA : 0.899

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	PRO	0	0.003	0.006	3.191	-7.826	-5.758	0.109	-0.960	-1.218	-0.005
109	A	109	ASN	0	0.013	0.013	2.838	2.322	2.968	0.075	-0.122	-0.600	0.000
110	A	110	ALA	0	-0.050	-0.033	2.479	-36.659	-31.683	1.748	-3.522	-3.201	-0.046
111	A	111	ALA	0	-0.003	0.005	3.698	10.339	10.611	0.001	-0.068	-0.205	-0.001
4	A	4	LEU	0	-0.036	-0.005	5.405	3.299	3.299	0.000	0.000	0.000	0.000
5	A	5	ALA	0	0.054	0.022	7.253	1.326	1.326	0.000	0.000	0.000	0.000
6	A	6	PRO	0	-0.025	-0.007	10.781	0.050	0.050	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.841	-0.909	13.905	-16.610	-16.610	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.019	-0.037	16.385	0.348	0.348	0.000	0.000	0.000	0.000
9	A	9	GLY	0	-0.023	-0.005	19.639	0.754	0.754	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.792	-0.870	22.077	-10.893	-10.893	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.032	-0.024	22.479	0.277	0.277	0.000	0.000	0.000	0.000
12	A	12	ALA	0	0.009	0.009	21.280	-0.072	-0.072	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.791	0.874	22.852	10.345	10.345	0.000	0.000	0.000	0.000
14	A	14	PHE	0	0.002	0.004	26.226	0.292	0.292	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.022	0.016	25.991	-0.562	-0.562	0.000	0.000	0.000	0.000
16	A	16	MET	0	-0.034	-0.020	27.454	-0.308	-0.308	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.040	-0.010	26.660	0.278	0.278	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.019	0.014	28.837	-0.338	-0.338	0.000	0.000	0.000	0.000
19	A	19	SER	0	-0.015	-0.009	31.274	0.271	0.271	0.000	0.000	0.000	0.000
20	A	20	GLN	0	-0.037	-0.015	32.909	0.535	0.535	0.000	0.000	0.000	0.000
21	A	21	ALA	0	0.035	-0.005	35.348	0.266	0.266	0.000	0.000	0.000	0.000
22	A	22	ILE	0	0.002	0.011	32.337	-0.334	-0.334	0.000	0.000	0.000	0.000
23	A	23	THR	0	-0.034	-0.021	35.919	0.245	0.245	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.014	0.004	36.884	-0.383	-0.383	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.030	-0.017	39.058	0.238	0.238	0.000	0.000	0.000	0.000
26	A	26	SER	0	0.025	0.011	40.945	-0.137	-0.137	0.000	0.000	0.000	0.000
27	A	27	GLY	0	-0.002	-0.010	41.766	-0.038	-0.038	0.000	0.000	0.000	0.000
28	A	28	SER	0	-0.013	-0.007	36.613	-0.152	-0.152	0.000	0.000	0.000	0.000
29	A	29	ALA	0	-0.038	-0.012	36.223	0.220	0.220	0.000	0.000	0.000	0.000
30	A	30	ILE	0	-0.028	-0.011	31.460	-0.326	-0.326	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.008	0.001	31.240	0.297	0.297	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.842	-0.904	28.636	-10.928	-10.928	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.005	-0.003	28.501	-0.539	-0.539	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.776	-0.856	29.666	-9.677	-9.677	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.003	-0.010	30.590	-0.324	-0.324	0.000	0.000	0.000	0.000
36	A	36	GLY	0	0.017	-0.004	32.130	0.191	0.191	0.000	0.000	0.000	0.000
37	A	37	ILE	0	-0.022	0.006	32.735	-0.201	-0.201	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.039	-0.023	29.196	0.142	0.142	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.840	-0.887	33.375	-9.477	-9.477	0.000	0.000	0.000	0.000
40	A	40	GLN	0	-0.038	-0.017	36.450	0.375	0.375	0.000	0.000	0.000	0.000
41	A	41	ALA	0	-0.021	0.001	39.201	-0.080	-0.080	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.816	0.831	39.629	7.818	7.818	0.000	0.000	0.000	0.000
43	A	43	SER	0	-0.044	-0.027	42.038	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	44	TYR	0	-0.038	-0.012	39.692	0.115	0.115	0.000	0.000	0.000	0.000
45	A	45	TYR	0	-0.008	-0.019	35.947	-0.296	-0.296	0.000	0.000	0.000	0.000
46	A	46	ALA	0	-0.046	-0.029	40.318	0.240	0.240	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.008	-0.010	41.007	-0.178	-0.178	0.000	0.000	0.000	0.000
48	A	48	PHE	0	-0.019	-0.001	36.513	-0.077	-0.077	0.000	0.000	0.000	0.000
49	A	49	THR	0	-0.040	-0.047	42.352	0.251	0.251	0.000	0.000	0.000	0.000
50	A	50	PRO	0	-0.097	-0.052	43.996	-0.116	-0.116	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.068	0.052	43.998	0.127	0.127	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.073	-0.034	45.188	0.167	0.167	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.113	-0.077	43.310	0.256	0.256	0.000	0.000	0.000	0.000
54	A	54	ALA	0	-0.013	-0.010	43.862	-0.095	-0.095	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.055	0.021	40.290	-0.121	-0.121	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.824	-0.871	39.529	-7.757	-7.757	0.000	0.000	0.000	0.000
57	A	57	PHE	0	-0.012	-0.015	38.239	0.119	0.119	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.843	-0.922	40.489	-7.327	-7.327	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.872	-0.906	38.943	-7.778	-7.778	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.069	-0.027	33.875	-0.310	-0.310	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.006	-0.004	35.582	0.239	0.239	0.000	0.000	0.000	0.000
62	A	62	ASN	0	-0.106	-0.080	31.810	-0.110	-0.110	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.046	0.030	32.646	-0.387	-0.387	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.039	-0.019	34.185	0.334	0.334	0.000	0.000	0.000	0.000
65	A	65	SER	0	0.014	0.012	34.679	-0.242	-0.242	0.000	0.000	0.000	0.000
66	A	66	TYR	0	0.001	0.001	33.925	0.184	0.184	0.000	0.000	0.000	0.000
67	A	67	ALA	0	0.044	0.032	36.360	-0.179	-0.179	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.011	0.003	38.207	0.060	0.060	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.877	-0.934	39.171	-7.449	-7.449	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.802	-0.862	39.749	-7.783	-7.783	0.000	0.000	0.000	0.000
71	A	71	SER	0	-0.048	-0.037	42.520	-0.061	-0.061	0.000	0.000	0.000	0.000
72	A	72	THR	0	-0.030	-0.010	43.429	-0.063	-0.063	0.000	0.000	0.000	0.000
73	A	73	PRO	0	-0.043	-0.018	45.747	0.074	0.074	0.000	0.000	0.000	0.000
74	A	74	PRO	0	0.003	-0.003	46.648	0.051	0.051	0.000	0.000	0.000	0.000
75	A	75	TYR	0	0.072	0.023	41.703	-0.044	-0.044	0.000	0.000	0.000	0.000
76	A	76	VAL	0	-0.002	0.007	39.516	0.104	0.104	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.010	0.003	37.176	-0.188	-0.188	0.000	0.000	0.000	0.000
78	A	78	PRO	0	-0.014	0.007	33.415	0.067	0.067	0.000	0.000	0.000	0.000
79	A	79	VAL	0	0.020	0.023	33.714	0.020	0.020	0.000	0.000	0.000	0.000
80	A	80	PRO	0	-0.016	-0.017	31.295	-0.220	-0.220	0.000	0.000	0.000	0.000
81	A	81	TYR	0	-0.059	-0.064	28.810	0.256	0.256	0.000	0.000	0.000	0.000
82	A	82	ALA	0	0.005	-0.005	35.451	0.196	0.196	0.000	0.000	0.000	0.000
83	A	83	SER	0	-0.009	-0.015	37.909	0.203	0.203	0.000	0.000	0.000	0.000
84	A	84	MET	0	0.064	0.049	37.259	-0.346	-0.346	0.000	0.000	0.000	0.000
85	A	85	VAL	0	0.030	0.017	36.393	-0.226	-0.226	0.000	0.000	0.000	0.000
86	A	86	ALA	0	-0.043	-0.017	35.015	-0.227	-0.227	0.000	0.000	0.000	0.000
87	A	87	PHE	0	0.039	0.021	30.626	-0.247	-0.247	0.000	0.000	0.000	0.000
88	A	88	ILE	0	0.010	0.018	31.459	-0.407	-0.407	0.000	0.000	0.000	0.000
89	A	89	ASN	0	0.002	-0.008	31.598	-0.283	-0.283	0.000	0.000	0.000	0.000
90	A	90	GLN	0	-0.052	-0.016	25.771	0.099	0.099	0.000	0.000	0.000	0.000
91	A	91	SER	0	0.011	-0.005	27.272	-0.536	-0.536	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.830	0.885	27.039	9.216	9.216	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.061	-0.035	25.340	-0.265	-0.265	0.000	0.000	0.000	0.000
94	A	94	ASP	-1	-0.787	-0.893	22.884	-13.235	-13.235	0.000	0.000	0.000	0.000
95	A	95	LEU	0	0.012	0.018	22.024	-0.788	-0.788	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.003	0.006	22.709	-0.464	-0.464	0.000	0.000	0.000	0.000
97	A	97	ILE	0	-0.042	-0.022	18.753	-0.558	-0.558	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.026	0.017	17.945	-0.955	-0.955	0.000	0.000	0.000	0.000
99	A	99	TYR	0	0.008	0.004	17.900	-1.035	-1.035	0.000	0.000	0.000	0.000
100	A	100	ASN	0	-0.006	-0.023	19.035	-0.498	-0.498	0.000	0.000	0.000	0.000
101	A	101	PHE	0	-0.050	-0.015	10.266	-0.503	-0.503	0.000	0.000	0.000	0.000
102	A	102	LEU	0	0.007	0.011	13.703	-1.610	-1.610	0.000	0.000	0.000	0.000
103	A	103	ALA	0	-0.050	-0.005	15.469	-0.381	-0.381	0.000	0.000	0.000	0.000
104	A	104	ALA	0	-0.057	-0.018	14.790	0.265	0.265	0.000	0.000	0.000	0.000
105	A	105	ASP	-1	-0.842	-0.905	12.264	-25.467	-25.467	0.000	0.000	0.000	0.000
106	A	106	PRO	0	-0.028	-0.013	8.706	1.634	1.634	0.000	0.000	0.000	0.000
107	A	107	ASN	0	0.031	0.004	6.679	-3.448	-3.448	0.000	0.000	0.000	0.000
108	A	108	PRO	0	-0.018	-0.013	7.378	-3.318	-3.318	0.000	0.000	0.000	0.000
112	A	112	THR	0	-0.035	-0.043	6.251	-3.268	-3.268	0.000	0.000	0.000	0.000
113	A	113	GLN	0	-0.017	0.000	7.560	-1.654	-1.654	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.007	-0.001	10.732	1.119	1.119	0.000	0.000	0.000	0.000
115	A	115	CYS	0	-0.009	-0.011	14.342	-0.656	-0.656	0.000	0.000	0.000	0.000
116	A	116	PRO	0	-0.035	-0.012	15.904	0.953	0.953	0.000	0.000	0.000	0.000
117	A	117	ILE	0	0.043	0.015	19.075	-0.120	-0.120	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.712	-0.806	22.083	-11.797	-11.797	0.000	0.000	0.000	0.000
119	A	119	LEU	0	0.009	-0.015	17.866	-0.554	-0.554	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.012	0.013	21.200	-0.334	-0.334	0.000	0.000	0.000	0.000
121	A	121	ASN	0	-0.090	-0.068	23.523	0.167	0.167	0.000	0.000	0.000	0.000
122	A	122	LEU	0	-0.023	0.016	17.955	-0.260	-0.260	0.000	0.000	0.000	0.000
123	A	123	THR	0	0.000	-0.009	16.098	0.407	0.407	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.050	-0.013	13.041	-0.244	-0.244	0.000	0.000	0.000	0.000
125	A	125	THR	0	0.043	0.034	9.181	0.947	0.947	0.000	0.000	0.000	0.000
126	A	126	ARG	1	0.835	0.912	4.887	40.313	40.313	0.000	0.000	0.000	0.000
127	A	127	GLY	0	0.022	0.008	6.217	-4.722	-4.722	0.000	0.000	0.000	0.000
128	A	128	VAL	0	-0.006	-0.007	6.805	2.889	2.889	0.000	0.000	0.000	0.000
129	A	129	TYR	0	-0.023	-0.018	9.287	0.559	0.559	0.000	0.000	0.000	0.000
130	A	130	LYS	1	0.937	0.980	12.435	20.937	20.937	0.000	0.000	0.000	0.000
131	A	131	THR	0	-0.022	-0.007	14.932	0.499	0.499	0.000	0.000	0.000	0.000
132	A	132	ALA	0	0.006	-0.003	18.626	0.038	0.038	0.000	0.000	0.000	0.000
133	A	133	ALA	0	-0.014	0.004	21.679	0.579	0.579	0.000	0.000	0.000	0.000
134	A	134	ASP	-1	-0.798	-0.893	23.070	-12.046	-12.046	0.000	0.000	0.000	0.000
135	A	135	VAL	0	-0.055	-0.027	19.917	-0.292	-0.292	0.000	0.000	0.000	0.000
136	A	136	THR	0	-0.034	-0.040	23.256	0.395	0.395	0.000	0.000	0.000	0.000
137	A	137	LEU	0	-0.023	-0.006	21.995	-0.579	-0.579	0.000	0.000	0.000	0.000
138	A	138	GLN	0	0.021	-0.011	24.854	0.578	0.578	0.000	0.000	0.000	0.000
139	A	139	THR	0	-0.086	-0.062	26.082	0.309	0.309	0.000	0.000	0.000	0.000
140	A	140	GLY	0	0.036	0.023	27.025	0.280	0.280	0.000	0.000	0.000	0.000
141	A	141	THR	0	-0.007	-0.001	23.300	0.072	0.072	0.000	0.000	0.000	0.000
142	A	142	LEU	0	-0.023	0.012	17.307	-0.143	-0.143	0.000	0.000	0.000	0.000
143	A	143	THR	0	-0.021	-0.014	18.450	0.372	0.372	0.000	0.000	0.000	0.000
144	A	144	LEU	0	-0.015	-0.006	14.513	-0.823	-0.823	0.000	0.000	0.000	0.000
145	A	145	ASP	-1	-0.812	-0.917	13.705	-19.898	-19.898	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.022	-0.006	11.663	-2.204	-2.204	0.000	0.000	0.000	0.000
147	A	147	GLU	-1	-0.939	-0.984	8.439	-34.949	-34.949	0.000	0.000	0.000	0.000
148	A	148	GLY	0	-0.042	-0.020	11.975	0.273	0.273	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.869	-0.911	7.858	-31.084	-31.084	0.000	0.000	0.000	0.000
150	A	150	PRO	0	0.010	-0.002	11.445	-0.714	-0.714	0.000	0.000	0.000	0.000
151	A	151	ASP	-1	-0.890	-0.927	9.642	-22.823	-22.823	0.000	0.000	0.000	0.000
152	A	152	SER	0	-0.081	-0.038	8.665	-4.258	-4.258	0.000	0.000	0.000	0.000
153	A	153	VAL	0	-0.036	-0.009	8.067	3.266	3.266	0.000	0.000	0.000	0.000
154	A	154	PHE	0	-0.027	-0.022	8.909	-3.518	-3.518	0.000	0.000	0.000	0.000
155	A	155	ILE	0	-0.010	0.001	9.581	1.922	1.922	0.000	0.000	0.000	0.000
156	A	156	PHE	0	0.020	0.015	12.302	-1.121	-1.121	0.000	0.000	0.000	0.000
157	A	157	THR	0	-0.018	-0.022	13.685	1.744	1.744	0.000	0.000	0.000	0.000
158	A	158	ILE	0	0.007	-0.011	16.314	-0.230	-0.230	0.000	0.000	0.000	0.000
159	A	159	GLY	0	-0.060	-0.030	19.690	0.301	0.301	0.000	0.000	0.000	0.000
160	A	160	GLY	0	0.032	0.026	22.416	0.553	0.553	0.000	0.000	0.000	0.000
161	A	161	ASN	0	-0.050	-0.050	24.441	-0.181	-0.181	0.000	0.000	0.000	0.000
162	A	162	LEU	0	0.021	0.020	21.134	-0.405	-0.405	0.000	0.000	0.000	0.000
163	A	163	THR	0	-0.053	-0.036	24.556	0.658	0.658	0.000	0.000	0.000	0.000
164	A	164	SER	0	0.009	0.026	25.654	-0.090	-0.090	0.000	0.000	0.000	0.000
165	A	165	GLY	0	-0.018	-0.025	27.488	0.387	0.387	0.000	0.000	0.000	0.000
166	A	166	ALA	0	0.031	0.038	30.181	-0.194	-0.194	0.000	0.000	0.000	0.000
167	A	167	PRO	0	-0.056	-0.042	31.679	0.034	0.034	0.000	0.000	0.000	0.000
168	A	168	GLY	0	-0.024	-0.004	28.833	0.104	0.104	0.000	0.000	0.000	0.000
169	A	169	GLY	0	0.026	0.006	27.063	0.279	0.279	0.000	0.000	0.000	0.000
170	A	170	ASP	-1	-0.853	-0.919	26.069	-11.499	-11.499	0.000	0.000	0.000	0.000
171	A	171	ILE	0	-0.030	-0.013	19.819	-0.424	-0.424	0.000	0.000	0.000	0.000
172	A	172	VAL	0	-0.019	-0.005	21.607	0.361	0.361	0.000	0.000	0.000	0.000
173	A	173	LEU	0	-0.005	0.001	17.780	-0.890	-0.890	0.000	0.000	0.000	0.000
174	A	174	ILE	0	-0.006	-0.003	17.087	0.901	0.901	0.000	0.000	0.000	0.000
175	A	175	ASN	0	-0.048	-0.043	15.311	-0.188	-0.188	0.000	0.000	0.000	0.000
176	A	176	GLY	0	0.033	0.024	14.535	-1.149	-1.149	0.000	0.000	0.000	0.000
177	A	177	ALA	0	0.010	0.009	14.233	-0.786	-0.786	0.000	0.000	0.000	0.000
178	A	178	GLN	0	-0.010	-0.022	14.915	2.479	2.479	0.000	0.000	0.000	0.000
179	A	179	ALA	0	0.042	0.012	16.359	-0.849	-0.849	0.000	0.000	0.000	0.000
180	A	180	LYS	1	0.813	0.903	16.091	17.054	17.054	0.000	0.000	0.000	0.000
181	A	181	ASN	0	0.004	0.010	12.250	0.514	0.514	0.000	0.000	0.000	0.000
182	A	182	ILE	0	0.006	0.012	13.022	-2.081	-2.081	0.000	0.000	0.000	0.000
183	A	183	TYR	0	-0.012	0.001	13.350	1.692	1.692	0.000	0.000	0.000	0.000
184	A	184	TRP	0	0.012	-0.007	15.658	-1.087	-1.087	0.000	0.000	0.000	0.000
185	A	185	ARG	1	0.862	0.939	17.606	17.130	17.130	0.000	0.000	0.000	0.000
186	A	186	THR	0	-0.008	-0.012	19.366	-0.446	-0.446	0.000	0.000	0.000	0.000
187	A	187	ALA	0	-0.024	-0.018	22.310	0.206	0.206	0.000	0.000	0.000	0.000
188	A	188	GLY	0	0.012	0.021	24.359	0.594	0.594	0.000	0.000	0.000	0.000
189	A	189	LYS	1	0.837	0.934	26.202	9.573	9.573	0.000	0.000	0.000	0.000
190	A	190	THR	0	0.020	0.001	24.074	-0.580	-0.580	0.000	0.000	0.000	0.000
191	A	191	VAL	0	-0.053	-0.025	26.441	0.417	0.417	0.000	0.000	0.000	0.000
192	A	192	ILE	0	0.027	0.018	25.968	-0.330	-0.330	0.000	0.000	0.000	0.000
193	A	193	GLY	0	0.038	0.014	28.788	0.468	0.468	0.000	0.000	0.000	0.000
194	A	194	THR	0	-0.040	-0.024	31.033	-0.033	-0.033	0.000	0.000	0.000	0.000
195	A	195	ASN	0	-0.054	-0.039	33.698	0.043	0.043	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.065	-0.002	28.358	-0.218	-0.218	0.000	0.000	0.000	0.000
197	A	197	ASN	0	-0.034	-0.028	27.060	0.200	0.200	0.000	0.000	0.000	0.000
198	A	198	PHE	0	0.045	0.003	22.004	-0.412	-0.412	0.000	0.000	0.000	0.000
199	A	199	SER	0	0.017	0.005	20.299	0.159	0.159	0.000	0.000	0.000	0.000
200	A	200	GLY	0	0.011	0.011	19.151	-0.702	-0.702	0.000	0.000	0.000	0.000
201	A	201	ASN	0	-0.076	-0.032	17.413	1.862	1.862	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.005	-0.003	19.496	-0.836	-0.836	0.000	0.000	0.000	0.000
203	A	203	PHE	0	0.029	-0.001	18.935	0.459	0.459	0.000	0.000	0.000	0.000
204	A	204	ALA	0	0.011	0.015	22.150	-0.406	-0.406	0.000	0.000	0.000	0.000
205	A	205	TRP	0	0.019	0.009	24.824	0.214	0.214	0.000	0.000	0.000	0.000
206	A	206	SER	0	0.019	0.027	26.241	0.266	0.266	0.000	0.000	0.000	0.000
207	A	207	GLU	-1	-0.766	-0.869	29.735	-9.440	-9.440	0.000	0.000	0.000	0.000
208	A	208	VAL	0	-0.003	-0.017	26.917	-0.449	-0.449	0.000	0.000	0.000	0.000
209	A	209	ASN	0	-0.069	-0.046	29.604	0.376	0.376	0.000	0.000	0.000	0.000
210	A	210	VAL	0	0.001	0.005	29.628	-0.294	-0.294	0.000	0.000	0.000	0.000
211	A	211	ARG	1	0.943	0.973	31.970	9.612	9.612	0.000	0.000	0.000	0.000
212	A	212	THR	0	0.008	-0.032	34.427	-0.162	-0.162	0.000	0.000	0.000	0.000
213	A	213	GLY	0	0.030	0.025	36.136	-0.084	-0.084	0.000	0.000	0.000	0.000
214	A	214	ALA	0	-0.071	-0.013	30.739	-0.105	-0.105	0.000	0.000	0.000	0.000
215	A	215	ASN	0	-0.036	-0.020	29.628	-0.035	-0.035	0.000	0.000	0.000	0.000
216	A	216	VAL	0	0.021	0.010	25.714	-0.434	-0.434	0.000	0.000	0.000	0.000
217	A	217	THR	0	0.023	0.018	23.367	0.321	0.321	0.000	0.000	0.000	0.000
218	A	218	GLY	0	0.000	-0.024	22.169	-0.837	-0.837	0.000	0.000	0.000	0.000
219	A	219	ARG	1	0.847	0.941	20.237	14.856	14.856	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.022	0.000	23.762	-0.422	-0.422	0.000	0.000	0.000	0.000
221	A	221	PHE	0	0.025	0.005	21.939	0.420	0.420	0.000	0.000	0.000	0.000
222	A	222	ALA	0	-0.013	0.003	25.957	-0.268	-0.268	0.000	0.000	0.000	0.000
223	A	223	VAL	0	-0.050	-0.030	24.588	0.270	0.270	0.000	0.000	0.000	0.000
224	A	224	THR	0	-0.065	-0.056	27.843	0.375	0.375	0.000	0.000	0.000	0.000
225	A	225	ASP	-1	-0.865	-0.948	31.248	-8.850	-8.850	0.000	0.000	0.000	0.000
226	A	226	GLN	0	-0.024	-0.007	33.088	0.121	0.121	0.000	0.000	0.000	0.000
227	A	227	VAL	0	0.002	-0.008	29.579	-0.352	-0.352	0.000	0.000	0.000	0.000
228	A	228	THR	0	-0.037	-0.015	32.323	0.197	0.197	0.000	0.000	0.000	0.000
229	A	229	LEU	0	0.014	0.003	32.069	-0.346	-0.346	0.000	0.000	0.000	0.000
230	A	230	ASP	-1	-0.816	-0.888	35.372	-7.941	-7.941	0.000	0.000	0.000	0.000
231	A	231	ALA	0	0.016	0.015	36.870	-0.147	-0.147	0.000	0.000	0.000	0.000
232	A	232	ASN	0	0.000	-0.008	32.958	-0.075	-0.075	0.000	0.000	0.000	0.000
233	A	233	ALA	0	0.022	0.027	32.698	0.149	0.149	0.000	0.000	0.000	0.000
234	A	234	VAL	0	0.002	-0.012	28.739	-0.367	-0.367	0.000	0.000	0.000	0.000
235	A	235	THR	0	0.020	0.013	27.198	0.343	0.343	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.814	0.903	24.161	11.871	11.871	0.000	0.000	0.000	0.000
237	A	237	ALA	0	-0.028	-0.009	20.884	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.067	-0.049	20.611	0.232	0.232	0.000	0.000	0.000	0.000
239	A	239	LEU	-1	-0.772	-0.871	18.677	-16.676	-16.676	0.000	0.000	0.000	0.000

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