FMO DATABASE

FMODB ID: ZZ18N

Calculation Name: 3N9V-A-Xray547

Preferred Name:

Target Type:

Ligand Name: glycerol | calcium ion | magnesium ion

Ligand 3-letter code: GOL | CA | MG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3N9V

Chain ID: A

ChEMBL ID:

UniProt ID: P32019

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	303
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4821488.474963
FMO2-HF: Nuclear repulsion	4698364.429403
FMO2-HF: Total energy	-123124.04556
FMO2-MP2: Total energy	-123480.478731

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:261:MET)

Summations of interaction energy for fragment #1(A:261: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.
-147.191	-140.902	12.853	-9.896	-9.245	-0.118

Interaction energy analysis for fragmet #1(A:261:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.783 / q_NPA : 0.881

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	263	GLN	0	0.017	0.012	2.521	-6.539	-3.362	1.854	-1.924	-3.107	-0.019
4	A	264	ASN	0	-0.009	-0.002	4.282	0.153	0.288	0.001	-0.048	-0.087	0.000
301	A	561	ARG	1	0.914	0.937	4.481	40.137	40.334	-0.001	-0.063	-0.133	0.000
302	A	562	VAL	0	-0.007	-0.002	2.740	7.853	9.560	0.142	-0.617	-1.232	-0.002
303	A	563	VAL	-1	-0.893	-0.932	1.747	-100.005	-98.932	10.857	-7.244	-4.686	-0.097
5	A	265	PHE	0	0.003	0.004	6.799	0.146	0.146	0.000	0.000	0.000	0.000
6	A	266	ARG	1	0.890	0.930	10.386	19.338	19.338	0.000	0.000	0.000	0.000
7	A	267	PHE	0	0.024	0.007	12.281	0.333	0.333	0.000	0.000	0.000	0.000
8	A	268	PHE	0	0.019	0.014	16.646	0.357	0.357	0.000	0.000	0.000	0.000
9	A	269	ALA	0	0.006	0.001	20.191	-0.191	-0.191	0.000	0.000	0.000	0.000
10	A	270	GLY	0	0.028	0.003	22.869	0.288	0.288	0.000	0.000	0.000	0.000
11	A	271	THR	0	-0.002	0.008	26.598	-0.101	-0.101	0.000	0.000	0.000	0.000
12	A	272	TYR	0	0.014	0.005	29.974	0.205	0.205	0.000	0.000	0.000	0.000
13	A	273	ASN	0	0.039	0.012	33.549	0.100	0.100	0.000	0.000	0.000	0.000
14	A	274	VAL	0	0.007	0.011	36.164	0.120	0.120	0.000	0.000	0.000	0.000
15	A	275	ASN	0	-0.003	0.012	38.859	0.307	0.307	0.000	0.000	0.000	0.000
16	A	276	GLY	0	-0.002	-0.013	41.763	0.217	0.217	0.000	0.000	0.000	0.000
17	A	277	GLN	0	-0.067	-0.017	41.596	0.220	0.220	0.000	0.000	0.000	0.000
18	A	278	SER	0	-0.025	-0.035	41.084	-0.118	-0.118	0.000	0.000	0.000	0.000
19	A	279	PRO	0	-0.025	-0.013	37.316	0.077	0.077	0.000	0.000	0.000	0.000
20	A	280	LYS	1	0.885	0.939	39.419	7.360	7.360	0.000	0.000	0.000	0.000
21	A	281	GLU	-1	-0.772	-0.835	37.705	-7.831	-7.831	0.000	0.000	0.000	0.000
22	A	282	CYS	0	-0.026	-0.012	33.993	-0.274	-0.274	0.000	0.000	0.000	0.000
23	A	283	LEU	0	0.076	0.026	31.372	-0.046	-0.046	0.000	0.000	0.000	0.000
24	A	284	ARG	1	0.933	0.961	27.857	9.944	9.944	0.000	0.000	0.000	0.000
25	A	285	LEU	0	-0.015	-0.004	28.921	-0.280	-0.280	0.000	0.000	0.000	0.000
26	A	286	TRP	0	-0.014	-0.017	28.851	-0.038	-0.038	0.000	0.000	0.000	0.000
27	A	287	LEU	0	-0.009	0.003	26.048	-0.390	-0.390	0.000	0.000	0.000	0.000
28	A	288	SER	0	-0.076	-0.045	24.476	-0.496	-0.496	0.000	0.000	0.000	0.000
29	A	289	ASN	0	-0.027	0.004	25.538	0.187	0.187	0.000	0.000	0.000	0.000
30	A	290	GLY	0	0.018	0.005	25.612	-0.140	-0.140	0.000	0.000	0.000	0.000
31	A	291	ILE	0	-0.029	0.006	20.690	-0.308	-0.308	0.000	0.000	0.000	0.000
32	A	292	GLN	0	0.005	-0.013	15.221	-0.418	-0.418	0.000	0.000	0.000	0.000
33	A	293	ALA	0	0.028	0.012	18.149	-0.051	-0.051	0.000	0.000	0.000	0.000
34	A	294	PRO	0	0.000	0.008	16.591	-0.979	-0.979	0.000	0.000	0.000	0.000
35	A	295	ASP	-1	-0.788	-0.851	12.283	-20.656	-20.656	0.000	0.000	0.000	0.000
36	A	296	VAL	0	0.006	-0.007	14.627	0.164	0.164	0.000	0.000	0.000	0.000
37	A	297	TYR	0	-0.022	-0.028	17.379	0.137	0.137	0.000	0.000	0.000	0.000
38	A	298	CYS	0	-0.035	-0.005	19.910	-0.068	-0.068	0.000	0.000	0.000	0.000
39	A	299	VAL	0	0.007	-0.005	22.805	0.196	0.196	0.000	0.000	0.000	0.000
40	A	300	GLY	0	0.027	0.010	26.526	0.109	0.109	0.000	0.000	0.000	0.000
41	A	301	PHE	0	-0.012	-0.007	29.274	0.117	0.117	0.000	0.000	0.000	0.000
42	A	302	GLN	0	-0.004	-0.030	31.845	0.095	0.095	0.000	0.000	0.000	0.000
43	A	303	GLU	-1	-0.783	-0.869	36.125	-7.630	-7.630	0.000	0.000	0.000	0.000
44	A	304	LEU	0	0.011	0.002	35.334	0.144	0.144	0.000	0.000	0.000	0.000
45	A	305	ASP	-1	-0.791	-0.859	38.784	-7.182	-7.182	0.000	0.000	0.000	0.000
46	A	306	LEU	0	0.013	0.014	42.389	-0.056	-0.056	0.000	0.000	0.000	0.000
47	A	307	SER	0	-0.085	-0.051	45.331	0.218	0.218	0.000	0.000	0.000	0.000
48	A	308	LYS	1	0.930	0.937	47.094	6.402	6.402	0.000	0.000	0.000	0.000
49	A	309	GLU	-1	-0.900	-0.942	48.556	-6.492	-6.492	0.000	0.000	0.000	0.000
50	A	310	ALA	0	0.070	0.039	43.275	-0.069	-0.069	0.000	0.000	0.000	0.000
51	A	311	PHE	0	-0.065	-0.056	43.633	-0.169	-0.169	0.000	0.000	0.000	0.000
52	A	312	PHE	0	-0.070	-0.025	45.167	0.005	0.005	0.000	0.000	0.000	0.000
53	A	313	PHE	0	0.007	-0.009	45.539	0.020	0.020	0.000	0.000	0.000	0.000
54	A	314	HIS	0	0.010	0.038	36.553	-0.021	-0.021	0.000	0.000	0.000	0.000
55	A	315	ASP	-1	-0.891	-0.946	41.192	-7.955	-7.955	0.000	0.000	0.000	0.000
56	A	316	THR	0	-0.032	-0.059	40.423	0.147	0.147	0.000	0.000	0.000	0.000
57	A	317	PRO	0	-0.012	0.002	41.023	-0.195	-0.195	0.000	0.000	0.000	0.000
58	A	318	LYS	1	0.856	0.913	39.933	7.280	7.280	0.000	0.000	0.000	0.000
59	A	319	GLU	-1	-0.818	-0.892	35.329	-9.295	-9.295	0.000	0.000	0.000	0.000
60	A	320	GLU	-1	-0.804	-0.901	35.686	-9.151	-9.151	0.000	0.000	0.000	0.000
61	A	321	GLU	-1	-0.797	-0.865	36.584	-7.661	-7.661	0.000	0.000	0.000	0.000
62	A	322	TRP	0	0.038	-0.004	34.546	-0.206	-0.206	0.000	0.000	0.000	0.000
63	A	323	PHE	0	-0.013	0.004	28.871	-0.365	-0.365	0.000	0.000	0.000	0.000
64	A	324	LYS	1	0.790	0.901	31.765	8.633	8.633	0.000	0.000	0.000	0.000
65	A	325	ALA	0	0.091	0.046	32.718	-0.208	-0.208	0.000	0.000	0.000	0.000
66	A	326	VAL	0	-0.026	-0.023	27.906	-0.152	-0.152	0.000	0.000	0.000	0.000
67	A	327	SER	0	-0.041	-0.036	28.149	-0.457	-0.457	0.000	0.000	0.000	0.000
68	A	328	GLU	-1	-0.960	-0.982	28.515	-9.033	-9.033	0.000	0.000	0.000	0.000
69	A	329	GLY	0	-0.012	-0.005	29.516	0.071	0.071	0.000	0.000	0.000	0.000
70	A	330	LEU	0	0.010	0.024	23.855	-0.242	-0.242	0.000	0.000	0.000	0.000
71	A	331	HIS	0	0.013	0.005	21.767	0.356	0.356	0.000	0.000	0.000	0.000
72	A	332	PRO	0	-0.034	-0.014	23.828	-0.120	-0.120	0.000	0.000	0.000	0.000
73	A	333	ASP	-1	-0.911	-0.948	21.180	-11.925	-11.925	0.000	0.000	0.000	0.000
74	A	334	ALA	0	-0.054	-0.030	19.076	-0.590	-0.590	0.000	0.000	0.000	0.000
75	A	335	LYS	1	0.943	0.979	21.022	12.618	12.618	0.000	0.000	0.000	0.000
76	A	336	TYR	0	-0.009	-0.038	18.806	-0.508	-0.508	0.000	0.000	0.000	0.000
77	A	337	ALA	0	0.001	0.010	21.261	0.613	0.613	0.000	0.000	0.000	0.000
78	A	338	LYS	1	0.941	0.972	22.413	10.566	10.566	0.000	0.000	0.000	0.000
79	A	339	VAL	0	-0.023	-0.005	19.654	0.211	0.211	0.000	0.000	0.000	0.000
80	A	340	LYS	1	0.927	0.957	22.982	12.243	12.243	0.000	0.000	0.000	0.000
81	A	341	LEU	0	-0.010	0.011	25.727	-0.149	-0.149	0.000	0.000	0.000	0.000
82	A	342	ILE	0	-0.008	-0.002	28.070	0.060	0.060	0.000	0.000	0.000	0.000
83	A	343	ARG	1	0.741	0.824	30.394	8.553	8.553	0.000	0.000	0.000	0.000
84	A	344	LEU	0	0.051	0.039	33.836	0.127	0.127	0.000	0.000	0.000	0.000
85	A	345	VAL	0	0.003	0.008	36.492	0.053	0.053	0.000	0.000	0.000	0.000
86	A	346	GLY	0	0.030	0.035	38.953	-0.035	-0.035	0.000	0.000	0.000	0.000
87	A	347	ILE	0	-0.005	0.010	33.199	-0.087	-0.087	0.000	0.000	0.000	0.000
88	A	348	MET	0	0.006	0.009	31.658	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	349	LEU	0	-0.031	-0.006	25.118	-0.075	-0.075	0.000	0.000	0.000	0.000
90	A	350	LEU	0	-0.017	-0.004	27.068	0.023	0.023	0.000	0.000	0.000	0.000
91	A	351	LEU	0	0.028	0.019	19.504	-0.282	-0.282	0.000	0.000	0.000	0.000
92	A	352	TYR	0	-0.008	-0.030	22.100	0.235	0.235	0.000	0.000	0.000	0.000
93	A	353	VAL	0	0.009	0.013	16.653	-0.668	-0.668	0.000	0.000	0.000	0.000
94	A	354	LYS	1	0.879	0.944	13.919	18.888	18.888	0.000	0.000	0.000	0.000
95	A	355	GLN	0	-0.049	-0.038	17.711	-0.100	-0.100	0.000	0.000	0.000	0.000
96	A	356	GLU	-1	-0.940	-0.971	13.839	-18.295	-18.295	0.000	0.000	0.000	0.000
97	A	357	HIS	0	-0.002	-0.025	11.176	-1.804	-1.804	0.000	0.000	0.000	0.000
98	A	358	ALA	0	0.005	0.004	14.538	-0.700	-0.700	0.000	0.000	0.000	0.000
99	A	359	ALA	0	-0.012	-0.002	15.301	0.183	0.183	0.000	0.000	0.000	0.000
100	A	360	TYR	0	-0.028	-0.013	10.789	-0.776	-0.776	0.000	0.000	0.000	0.000
101	A	361	ILE	0	-0.021	0.001	12.838	-1.480	-1.480	0.000	0.000	0.000	0.000
102	A	362	SER	0	-0.010	-0.006	14.400	0.886	0.886	0.000	0.000	0.000	0.000
103	A	363	GLU	-1	-0.814	-0.899	16.378	-19.158	-19.158	0.000	0.000	0.000	0.000
104	A	364	VAL	0	-0.006	-0.003	19.314	0.015	0.015	0.000	0.000	0.000	0.000
105	A	365	GLU	-1	-0.902	-0.937	21.227	-12.118	-12.118	0.000	0.000	0.000	0.000
106	A	366	ALA	0	-0.093	-0.068	23.893	-0.343	-0.343	0.000	0.000	0.000	0.000
107	A	367	GLU	-1	-0.859	-0.910	26.639	-9.922	-9.922	0.000	0.000	0.000	0.000
108	A	368	THR	0	-0.086	-0.052	29.615	0.004	0.004	0.000	0.000	0.000	0.000
109	A	369	VAL	0	0.020	0.010	32.331	0.140	0.140	0.000	0.000	0.000	0.000
110	A	370	GLY	0	0.015	0.017	34.734	-0.009	-0.009	0.000	0.000	0.000	0.000
111	A	371	THR	0	-0.084	-0.086	36.833	-0.073	-0.073	0.000	0.000	0.000	0.000
112	A	372	GLY	0	0.041	0.035	39.707	0.128	0.128	0.000	0.000	0.000	0.000
113	A	373	ILE	0	-0.009	-0.014	42.823	0.144	0.144	0.000	0.000	0.000	0.000
114	A	374	MET	0	-0.048	-0.044	44.976	-0.133	-0.133	0.000	0.000	0.000	0.000
115	A	375	GLY	0	0.080	0.059	43.173	-0.026	-0.026	0.000	0.000	0.000	0.000
116	A	376	ARG	1	0.902	0.952	40.739	7.196	7.196	0.000	0.000	0.000	0.000
117	A	377	MET	0	-0.021	0.007	40.829	-0.060	-0.060	0.000	0.000	0.000	0.000
118	A	378	GLY	0	0.084	0.023	39.325	-0.078	-0.078	0.000	0.000	0.000	0.000
119	A	379	ASN	0	-0.013	0.010	40.057	-0.096	-0.096	0.000	0.000	0.000	0.000
120	A	380	LYS	1	0.873	0.942	39.477	7.994	7.994	0.000	0.000	0.000	0.000
121	A	381	GLY	0	0.067	0.053	36.519	0.081	0.081	0.000	0.000	0.000	0.000
122	A	382	GLY	0	0.019	-0.017	32.372	-0.122	-0.122	0.000	0.000	0.000	0.000
123	A	383	VAL	0	-0.049	-0.010	29.807	0.163	0.163	0.000	0.000	0.000	0.000
124	A	384	ALA	0	0.009	0.003	25.598	-0.259	-0.259	0.000	0.000	0.000	0.000
125	A	385	ILE	0	0.004	-0.007	21.970	0.225	0.225	0.000	0.000	0.000	0.000
126	A	386	ARG	1	0.795	0.888	17.245	16.497	16.497	0.000	0.000	0.000	0.000
127	A	387	PHE	0	0.002	-0.012	15.668	0.387	0.387	0.000	0.000	0.000	0.000
128	A	388	GLN	0	-0.022	-0.009	11.868	-2.742	-2.742	0.000	0.000	0.000	0.000
129	A	389	PHE	0	-0.008	-0.017	11.143	0.565	0.565	0.000	0.000	0.000	0.000
130	A	390	HIS	1	0.856	0.927	7.061	30.694	30.694	0.000	0.000	0.000	0.000
131	A	391	ASN	0	0.025	0.033	6.391	2.502	2.502	0.000	0.000	0.000	0.000
132	A	392	THR	0	-0.021	-0.020	8.317	-3.668	-3.668	0.000	0.000	0.000	0.000
133	A	393	SER	0	0.024	0.005	10.344	1.896	1.896	0.000	0.000	0.000	0.000
134	A	394	ILE	0	-0.029	-0.022	13.008	-0.207	-0.207	0.000	0.000	0.000	0.000
135	A	395	CYS	0	-0.020	0.001	16.396	1.050	1.050	0.000	0.000	0.000	0.000
136	A	396	VAL	0	0.000	-0.002	20.201	-0.252	-0.252	0.000	0.000	0.000	0.000
137	A	397	VAL	0	0.028	0.004	22.598	0.396	0.396	0.000	0.000	0.000	0.000
138	A	398	ASN	0	-0.022	-0.012	26.241	0.031	0.031	0.000	0.000	0.000	0.000
139	A	399	SER	0	0.026	0.014	29.343	0.060	0.060	0.000	0.000	0.000	0.000
140	A	400	HIS	0	-0.052	-0.043	32.703	-0.093	-0.093	0.000	0.000	0.000	0.000
141	A	401	LEU	0	-0.016	0.012	34.267	0.136	0.136	0.000	0.000	0.000	0.000
142	A	402	ALA	0	-0.005	-0.021	37.889	0.183	0.183	0.000	0.000	0.000	0.000
143	A	403	ALA	0	0.009	0.003	41.575	-0.054	-0.054	0.000	0.000	0.000	0.000
144	A	404	HIS	-1	-0.841	-0.896	43.304	-6.573	-6.573	0.000	0.000	0.000	0.000
145	A	405	ILE	0	0.029	0.029	45.020	-0.146	-0.146	0.000	0.000	0.000	0.000
146	A	406	GLU	-1	-0.855	-0.917	45.076	-6.500	-6.500	0.000	0.000	0.000	0.000
147	A	407	GLU	-1	-0.805	-0.888	45.959	-6.805	-6.805	0.000	0.000	0.000	0.000
148	A	408	TYR	0	0.018	0.002	40.936	-0.220	-0.220	0.000	0.000	0.000	0.000
149	A	409	GLU	-1	-0.892	-0.955	40.842	-7.511	-7.511	0.000	0.000	0.000	0.000
150	A	410	ARG	1	0.747	0.856	41.420	6.747	6.747	0.000	0.000	0.000	0.000
151	A	411	ARG	1	0.805	0.892	37.956	7.745	7.745	0.000	0.000	0.000	0.000
152	A	412	ASN	0	0.006	-0.010	36.903	-0.430	-0.430	0.000	0.000	0.000	0.000
153	A	413	GLN	0	-0.077	-0.041	36.860	-0.095	-0.095	0.000	0.000	0.000	0.000
154	A	414	ASP	-1	-0.742	-0.859	37.059	-8.500	-8.500	0.000	0.000	0.000	0.000
155	A	415	TYR	0	0.013	0.010	27.969	-0.240	-0.240	0.000	0.000	0.000	0.000
156	A	416	LYS	1	0.952	0.980	32.616	8.983	8.983	0.000	0.000	0.000	0.000
157	A	417	ASP	-1	-0.816	-0.873	33.920	-8.601	-8.601	0.000	0.000	0.000	0.000
158	A	418	ILE	0	-0.029	-0.014	30.233	-0.160	-0.160	0.000	0.000	0.000	0.000
159	A	419	CYS	0	-0.071	-0.045	29.311	-0.410	-0.410	0.000	0.000	0.000	0.000
160	A	420	SER	0	-0.087	-0.045	29.558	-0.205	-0.205	0.000	0.000	0.000	0.000
161	A	421	ARG	1	0.799	0.876	32.196	8.641	8.641	0.000	0.000	0.000	0.000
162	A	422	MET	0	-0.024	0.014	27.781	0.020	0.020	0.000	0.000	0.000	0.000
163	A	423	GLN	0	-0.046	-0.030	27.748	-0.521	-0.521	0.000	0.000	0.000	0.000
164	A	424	PHE	0	0.027	0.012	23.965	0.160	0.160	0.000	0.000	0.000	0.000
165	A	425	CYS	0	0.004	0.005	25.952	-0.144	-0.144	0.000	0.000	0.000	0.000
166	A	426	GLN	0	0.011	-0.019	20.877	-1.306	-1.306	0.000	0.000	0.000	0.000
167	A	427	PRO	0	0.000	-0.002	21.541	0.499	0.499	0.000	0.000	0.000	0.000
168	A	428	ASP	-1	-0.842	-0.890	23.730	-12.044	-12.044	0.000	0.000	0.000	0.000
169	A	429	PRO	0	-0.021	-0.019	25.515	0.040	0.040	0.000	0.000	0.000	0.000
170	A	430	SER	0	-0.104	-0.071	27.204	0.375	0.375	0.000	0.000	0.000	0.000
171	A	431	LEU	0	-0.022	-0.003	22.001	-0.060	-0.060	0.000	0.000	0.000	0.000
172	A	432	PRO	0	-0.021	-0.003	24.839	0.339	0.339	0.000	0.000	0.000	0.000
173	A	433	PRO	0	0.021	0.014	25.319	-0.494	-0.494	0.000	0.000	0.000	0.000
174	A	434	LEU	0	-0.034	-0.007	20.044	-0.230	-0.230	0.000	0.000	0.000	0.000
175	A	435	THR	0	0.033	0.013	23.962	0.335	0.335	0.000	0.000	0.000	0.000
176	A	436	ILE	0	0.061	0.006	23.297	-0.689	-0.689	0.000	0.000	0.000	0.000
177	A	437	SER	0	-0.058	-0.034	22.079	-0.737	-0.737	0.000	0.000	0.000	0.000
178	A	438	ASN	0	-0.025	0.012	20.186	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	439	HIS	0	0.030	0.013	16.838	-0.559	-0.559	0.000	0.000	0.000	0.000
180	A	440	ASP	-1	-0.877	-0.898	12.256	-25.154	-25.154	0.000	0.000	0.000	0.000
181	A	441	VAL	0	-0.050	-0.033	13.414	-0.177	-0.177	0.000	0.000	0.000	0.000
182	A	442	ILE	0	0.001	0.011	16.131	0.525	0.525	0.000	0.000	0.000	0.000
183	A	443	LEU	0	-0.013	-0.009	18.193	0.144	0.144	0.000	0.000	0.000	0.000
184	A	444	TRP	0	0.014	-0.018	21.639	0.068	0.068	0.000	0.000	0.000	0.000
185	A	445	LEU	0	-0.041	-0.011	24.573	0.045	0.045	0.000	0.000	0.000	0.000
186	A	446	GLY	0	0.031	-0.002	27.635	0.070	0.070	0.000	0.000	0.000	0.000
187	A	447	ASP	-1	-0.762	-0.857	31.362	-8.504	-8.504	0.000	0.000	0.000	0.000
188	A	448	LEU	0	-0.028	-0.046	30.707	0.044	0.044	0.000	0.000	0.000	0.000
189	A	449	ASN	0	-0.008	-0.005	35.180	0.304	0.304	0.000	0.000	0.000	0.000
190	A	450	TYR	0	-0.018	-0.022	35.106	0.100	0.100	0.000	0.000	0.000	0.000
191	A	451	ARG	1	0.797	0.868	38.657	7.518	7.518	0.000	0.000	0.000	0.000
192	A	452	ILE	0	-0.012	-0.005	39.847	-0.144	-0.144	0.000	0.000	0.000	0.000
193	A	453	GLU	-1	-0.877	-0.938	42.750	-7.225	-7.225	0.000	0.000	0.000	0.000
194	A	454	GLU	-1	-0.922	-0.969	45.617	-6.475	-6.475	0.000	0.000	0.000	0.000
195	A	455	LEU	0	-0.106	-0.049	44.379	0.144	0.144	0.000	0.000	0.000	0.000
196	A	456	ASP	-1	-0.863	-0.933	48.346	-6.211	-6.211	0.000	0.000	0.000	0.000
197	A	457	VAL	0	0.026	0.005	48.990	-0.099	-0.099	0.000	0.000	0.000	0.000
198	A	458	GLU	-1	-0.971	-0.978	49.262	-5.890	-5.890	0.000	0.000	0.000	0.000
199	A	459	LYS	1	0.973	0.989	47.925	6.461	6.461	0.000	0.000	0.000	0.000
200	A	460	VAL	0	0.021	0.008	43.818	-0.115	-0.115	0.000	0.000	0.000	0.000
201	A	461	LYS	1	0.946	0.979	44.864	6.285	6.285	0.000	0.000	0.000	0.000
202	A	462	LYS	1	0.823	0.902	45.952	6.436	6.436	0.000	0.000	0.000	0.000
203	A	463	LEU	0	-0.013	-0.015	43.034	-0.048	-0.048	0.000	0.000	0.000	0.000
204	A	464	ILE	0	-0.036	-0.020	40.777	-0.191	-0.191	0.000	0.000	0.000	0.000
205	A	465	GLU	-1	-0.934	-0.951	41.797	-6.561	-6.561	0.000	0.000	0.000	0.000
206	A	466	GLU	-1	-0.918	-0.954	43.562	-6.707	-6.707	0.000	0.000	0.000	0.000
207	A	467	LYS	1	0.877	0.941	35.655	8.133	8.133	0.000	0.000	0.000	0.000
208	A	468	ASP	-1	-0.848	-0.900	38.438	-7.929	-7.929	0.000	0.000	0.000	0.000
209	A	469	PHE	0	0.011	-0.023	35.184	0.080	0.080	0.000	0.000	0.000	0.000
210	A	470	GLN	0	-0.051	-0.029	33.391	0.090	0.090	0.000	0.000	0.000	0.000
211	A	471	MET	0	-0.023	-0.009	37.395	-0.038	-0.038	0.000	0.000	0.000	0.000
212	A	472	LEU	0	-0.001	0.003	39.718	0.065	0.065	0.000	0.000	0.000	0.000
213	A	473	TYR	0	0.000	-0.007	31.779	-0.016	-0.016	0.000	0.000	0.000	0.000
214	A	474	ALA	0	-0.073	-0.039	37.803	-0.126	-0.126	0.000	0.000	0.000	0.000
215	A	475	TYR	0	-0.010	-0.004	39.764	0.070	0.070	0.000	0.000	0.000	0.000
216	A	476	ASP	-1	-0.735	-0.843	35.694	-8.936	-8.936	0.000	0.000	0.000	0.000
217	A	477	GLN	0	0.050	0.026	38.343	-0.297	-0.297	0.000	0.000	0.000	0.000
218	A	478	LEU	0	-0.009	0.010	31.440	-0.072	-0.072	0.000	0.000	0.000	0.000
219	A	479	LYS	1	0.931	0.973	34.036	8.668	8.668	0.000	0.000	0.000	0.000
220	A	480	ILE	0	-0.013	-0.004	35.071	-0.117	-0.117	0.000	0.000	0.000	0.000
221	A	481	GLN	0	0.066	0.049	36.690	-0.056	-0.056	0.000	0.000	0.000	0.000
222	A	482	VAL	0	0.008	0.008	30.498	-0.120	-0.120	0.000	0.000	0.000	0.000
223	A	483	ALA	0	-0.088	-0.045	33.123	-0.191	-0.191	0.000	0.000	0.000	0.000
224	A	484	ALA	0	-0.030	-0.019	35.283	-0.008	-0.008	0.000	0.000	0.000	0.000
225	A	485	LYS	1	0.877	0.945	30.515	10.346	10.346	0.000	0.000	0.000	0.000
226	A	486	THR	0	-0.004	-0.001	34.105	-0.161	-0.161	0.000	0.000	0.000	0.000
227	A	487	VAL	0	-0.013	-0.013	32.778	-0.041	-0.041	0.000	0.000	0.000	0.000
228	A	488	PHE	0	0.030	0.011	27.723	-0.121	-0.121	0.000	0.000	0.000	0.000
229	A	489	GLU	-1	-0.888	-0.935	28.201	-10.779	-10.779	0.000	0.000	0.000	0.000
230	A	490	GLY	0	-0.046	-0.029	24.663	-0.494	-0.494	0.000	0.000	0.000	0.000
231	A	491	PHE	0	-0.035	-0.020	23.325	-0.811	-0.811	0.000	0.000	0.000	0.000
232	A	492	THR	0	-0.051	-0.017	22.602	0.319	0.319	0.000	0.000	0.000	0.000
233	A	493	GLU	-1	-0.705	-0.810	24.649	-10.637	-10.637	0.000	0.000	0.000	0.000
234	A	494	GLY	0	0.020	0.015	25.504	-0.139	-0.139	0.000	0.000	0.000	0.000
235	A	495	GLU	-1	-0.909	-0.956	26.049	-9.639	-9.639	0.000	0.000	0.000	0.000
236	A	496	LEU	0	0.001	0.011	28.993	-0.127	-0.127	0.000	0.000	0.000	0.000
237	A	497	THR	0	-0.017	-0.014	29.121	0.345	0.345	0.000	0.000	0.000	0.000
238	A	498	PHE	0	-0.056	-0.024	29.095	0.257	0.257	0.000	0.000	0.000	0.000
239	A	499	GLN	0	0.018	-0.001	33.414	0.013	0.013	0.000	0.000	0.000	0.000
240	A	500	PRO	0	-0.011	-0.004	36.242	-0.172	-0.172	0.000	0.000	0.000	0.000
241	A	501	THR	0	-0.024	-0.046	34.168	0.108	0.108	0.000	0.000	0.000	0.000
242	A	502	TYR	0	0.004	-0.013	37.614	0.040	0.040	0.000	0.000	0.000	0.000
243	A	503	LYS	1	0.835	0.922	40.876	6.958	6.958	0.000	0.000	0.000	0.000
244	A	504	TYR	0	-0.024	-0.046	39.651	0.106	0.106	0.000	0.000	0.000	0.000
245	A	505	ASP	-1	-0.894	-0.943	44.258	-6.335	-6.335	0.000	0.000	0.000	0.000
246	A	506	THR	0	-0.019	-0.012	44.390	-0.087	-0.087	0.000	0.000	0.000	0.000
247	A	507	GLY	0	-0.016	-0.008	44.403	0.156	0.156	0.000	0.000	0.000	0.000
248	A	508	SER	0	-0.066	-0.043	45.188	0.045	0.045	0.000	0.000	0.000	0.000
249	A	509	ASP	-1	-0.824	-0.922	41.427	-7.690	-7.690	0.000	0.000	0.000	0.000
250	A	510	ASP	-1	-0.890	-0.924	43.630	-6.502	-6.502	0.000	0.000	0.000	0.000
251	A	511	TRP	0	-0.013	-0.031	41.359	-0.102	-0.102	0.000	0.000	0.000	0.000
252	A	512	ASP	-1	-0.794	-0.867	47.221	-6.222	-6.222	0.000	0.000	0.000	0.000
253	A	513	THR	0	-0.048	-0.047	48.021	-0.121	-0.121	0.000	0.000	0.000	0.000
254	A	514	SER	0	-0.058	-0.040	50.382	0.134	0.134	0.000	0.000	0.000	0.000
255	A	515	GLU	-1	-0.844	-0.892	46.708	-7.059	-7.059	0.000	0.000	0.000	0.000
256	A	516	LYS	1	0.739	0.849	50.399	6.498	6.498	0.000	0.000	0.000	0.000
257	A	517	CYS	-1	-0.784	-0.845	49.664	-6.492	-6.492	0.000	0.000	0.000	0.000
258	A	518	ARG	0	-0.107	-0.092	44.637	-0.054	-0.054	0.000	0.000	0.000	0.000
259	A	519	ALA	0	0.046	0.020	45.752	0.059	0.059	0.000	0.000	0.000	0.000
260	A	520	PRO	0	-0.066	-0.040	43.321	-0.122	-0.122	0.000	0.000	0.000	0.000
261	A	521	ALA	0	0.037	0.023	40.162	-0.048	-0.048	0.000	0.000	0.000	0.000
262	A	522	TRP	0	-0.022	-0.019	34.709	0.013	0.013	0.000	0.000	0.000	0.000
263	A	523	CYS	-1	-0.764	-0.838	35.740	-8.383	-8.383	0.000	0.000	0.000	0.000
264	A	524	ASP	-1	-0.864	-0.875	33.222	-9.109	-9.109	0.000	0.000	0.000	0.000
265	A	525	ARG	1	0.687	0.776	30.311	9.511	9.511	0.000	0.000	0.000	0.000
266	A	526	ILE	0	-0.031	-0.037	23.882	-0.226	-0.226	0.000	0.000	0.000	0.000
267	A	527	LEU	0	-0.008	0.013	25.015	-0.049	-0.049	0.000	0.000	0.000	0.000
268	A	528	TRP	0	-0.008	-0.014	18.984	-0.292	-0.292	0.000	0.000	0.000	0.000
269	A	529	LYS	1	0.873	0.936	20.291	14.386	14.386	0.000	0.000	0.000	0.000
270	A	530	GLY	0	0.086	0.038	16.257	-0.339	-0.339	0.000	0.000	0.000	0.000
271	A	531	LYS	1	0.897	0.946	12.186	21.926	21.926	0.000	0.000	0.000	0.000
272	A	532	ASN	0	-0.034	-0.016	8.721	0.575	0.575	0.000	0.000	0.000	0.000
273	A	533	ILE	0	0.037	0.043	11.949	-0.890	-0.890	0.000	0.000	0.000	0.000
274	A	534	THR	0	-0.005	0.003	13.410	1.003	1.003	0.000	0.000	0.000	0.000
275	A	535	GLN	0	-0.014	-0.015	15.758	0.046	0.046	0.000	0.000	0.000	0.000
276	A	536	LEU	0	-0.064	-0.035	14.907	0.193	0.193	0.000	0.000	0.000	0.000
277	A	537	SER	0	-0.021	-0.019	19.207	0.404	0.404	0.000	0.000	0.000	0.000
278	A	538	TYR	0	0.010	-0.014	22.722	-0.494	-0.494	0.000	0.000	0.000	0.000
279	A	539	GLN	0	0.022	0.025	25.078	-0.104	-0.104	0.000	0.000	0.000	0.000
280	A	540	SER	0	0.057	0.037	28.585	-0.093	-0.093	0.000	0.000	0.000	0.000
281	A	541	HIS	0	-0.035	-0.035	28.069	0.274	0.274	0.000	0.000	0.000	0.000
282	A	542	MET	0	0.032	0.020	33.275	0.221	0.221	0.000	0.000	0.000	0.000
283	A	543	ALA	0	-0.007	-0.004	35.480	0.207	0.207	0.000	0.000	0.000	0.000
284	A	544	LEU	0	-0.046	-0.006	33.454	0.136	0.136	0.000	0.000	0.000	0.000
285	A	545	LYS	1	0.813	0.894	37.540	7.515	7.515	0.000	0.000	0.000	0.000
286	A	546	THR	0	-0.089	-0.072	39.311	0.214	0.214	0.000	0.000	0.000	0.000
287	A	547	SER	0	-0.069	-0.054	39.482	0.199	0.199	0.000	0.000	0.000	0.000
288	A	548	ASP	-1	-0.745	-0.851	41.542	-7.411	-7.411	0.000	0.000	0.000	0.000
289	A	549	HIS	1	0.860	0.921	37.479	8.277	8.277	0.000	0.000	0.000	0.000
290	A	550	LYS	1	0.785	0.892	36.003	7.764	7.764	0.000	0.000	0.000	0.000
291	A	551	PRO	0	-0.038	-0.006	31.909	-0.186	-0.186	0.000	0.000	0.000	0.000
292	A	552	VAL	0	0.037	0.010	28.431	0.019	0.019	0.000	0.000	0.000	0.000
293	A	553	SER	0	-0.015	0.009	25.274	-0.032	-0.032	0.000	0.000	0.000	0.000
294	A	554	SER	0	-0.046	-0.027	22.355	-0.025	-0.025	0.000	0.000	0.000	0.000
295	A	555	VAL	0	0.016	0.019	17.442	-0.280	-0.280	0.000	0.000	0.000	0.000
296	A	556	PHE	0	0.039	0.013	16.180	0.110	0.110	0.000	0.000	0.000	0.000
297	A	557	ASP	-1	-0.829	-0.903	11.656	-21.481	-21.481	0.000	0.000	0.000	0.000
298	A	558	ILE	0	-0.009	-0.010	11.499	0.065	0.065	0.000	0.000	0.000	0.000
299	A	559	GLY	0	0.002	-0.004	7.717	-1.460	-1.460	0.000	0.000	0.000	0.000
300	A	560	VAL	0	-0.014	-0.008	7.418	-0.073	-0.073	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:261:MET)