FMO DATABASE

FMODB ID: VV3J1

Calculation Name: 1WZC-B-Xray547

Preferred Name:

Target Type:

Ligand Name: phosphate ion | magnesium ion

Ligand 3-letter code: PO4 | MG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1WZC

Chain ID: B

ChEMBL ID:

UniProt ID: O58690

Base Structure: X-ray

Registration Date: 2025-10-03

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	244
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3365580.611612
FMO2-HF: Nuclear repulsion	3267935.156652
FMO2-HF: Total energy	-97645.45496
FMO2-MP2: Total energy	-97933.811857

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.
-164.118	-155.666	12.124	-7.883	-12.691	-0.07

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 : 0.783 / q_NPA : 0.897

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	ARG	1	0.905	0.961	2.289	33.810	37.098	1.157	-1.662	-2.782	-0.014
4	A	4	LEU	0	0.007	0.012	4.395	3.211	3.345	0.000	-0.031	-0.102	0.000
196	A	196	GLN	0	-0.031	-0.024	2.503	-3.691	-1.514	0.460	-0.709	-1.927	-0.003
197	A	197	ILE	0	-0.019	-0.012	2.197	-22.391	-20.207	5.662	-3.974	-3.873	-0.043
198	A	198	GLU	-1	-0.788	-0.864	2.497	-35.344	-34.690	4.829	-1.567	-3.916	-0.010
199	A	199	SER	0	-0.054	-0.034	4.110	-0.990	-0.975	0.016	0.060	-0.091	0.000
5	A	5	ILE	0	0.008	0.004	7.797	0.719	0.719	0.000	0.000	0.000	0.000
6	A	6	PHE	0	-0.035	-0.010	10.425	0.941	0.941	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.035	0.012	13.869	0.310	0.310	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.743	-0.876	16.493	-12.257	-12.257	0.000	0.000	0.000	0.000
9	A	9	ILE	0	-0.011	-0.019	19.945	-0.213	-0.213	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.768	-0.858	22.574	-9.981	-9.981	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.872	0.948	25.313	9.694	9.694	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.034	0.000	19.267	-0.205	-0.205	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.006	-0.007	18.422	-0.273	-0.273	0.000	0.000	0.000	0.000
14	A	14	ILE	0	-0.006	0.002	21.298	0.072	0.072	0.000	0.000	0.000	0.000
15	A	15	PRO	0	-0.008	-0.008	25.000	0.186	0.186	0.000	0.000	0.000	0.000
16	A	16	GLY	0	-0.004	-0.009	28.053	0.346	0.346	0.000	0.000	0.000	0.000
17	A	17	TYR	0	-0.044	-0.039	28.943	-0.317	-0.317	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.890	-0.923	29.808	-9.333	-9.333	0.000	0.000	0.000	0.000
19	A	19	PRO	0	0.022	-0.004	25.760	-0.293	-0.293	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.841	-0.911	25.023	-11.008	-11.008	0.000	0.000	0.000	0.000
21	A	21	PRO	0	-0.027	-0.023	25.540	-0.296	-0.296	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.038	0.019	21.070	-0.327	-0.327	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.866	0.938	20.556	10.759	10.759	0.000	0.000	0.000	0.000
24	A	24	PRO	0	-0.013	-0.018	20.563	-0.567	-0.567	0.000	0.000	0.000	0.000
25	A	25	ILE	0	-0.029	-0.006	16.754	-0.547	-0.547	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.010	-0.011	16.038	-1.158	-1.158	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.791	-0.879	15.597	-17.253	-17.253	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.775	-0.882	14.009	-19.747	-19.747	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.010	-0.011	10.985	-1.600	-1.600	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.795	0.886	10.853	14.307	14.307	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.904	-0.940	11.811	-21.181	-21.181	0.000	0.000	0.000	0.000
32	A	32	MET	0	-0.162	-0.061	8.913	-1.023	-1.023	0.000	0.000	0.000	0.000
33	A	33	GLY	0	-0.013	-0.008	7.440	-3.626	-3.626	0.000	0.000	0.000	0.000
34	A	34	PHE	0	-0.075	-0.052	6.893	-5.358	-5.358	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.772	-0.827	8.198	-25.761	-25.761	0.000	0.000	0.000	0.000
36	A	36	ILE	0	0.021	0.004	10.158	0.343	0.343	0.000	0.000	0.000	0.000
37	A	37	ILE	0	-0.038	0.005	12.196	1.018	1.018	0.000	0.000	0.000	0.000
38	A	38	PHE	0	0.021	0.019	14.893	0.390	0.390	0.000	0.000	0.000	0.000
39	A	39	ASN	0	-0.006	-0.024	17.217	0.649	0.649	0.000	0.000	0.000	0.000
40	A	40	SER	0	0.032	0.017	19.612	0.371	0.371	0.000	0.000	0.000	0.000
41	A	41	SER	0	-0.008	0.001	23.040	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.888	0.953	25.634	11.027	11.027	0.000	0.000	0.000	0.000
43	A	43	THR	0	0.001	-0.012	26.784	-0.512	-0.512	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.752	0.852	26.490	10.065	10.065	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.025	0.023	27.257	-0.301	-0.301	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.808	-0.922	28.322	-10.314	-10.314	0.000	0.000	0.000	0.000
47	A	47	GLN	0	-0.035	-0.037	22.260	-0.725	-0.725	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.879	-0.944	24.532	-11.780	-11.780	0.000	0.000	0.000	0.000
49	A	49	TYR	0	-0.026	-0.005	26.413	-0.130	-0.130	0.000	0.000	0.000	0.000
50	A	50	TYR	0	-0.002	-0.042	23.652	-0.125	-0.125	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.844	0.917	18.784	15.228	15.228	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.915	0.964	22.746	10.552	10.552	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.896	-0.955	25.520	-10.847	-10.847	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.063	-0.022	20.602	0.079	0.079	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.927	-0.951	20.391	-14.558	-14.558	0.000	0.000	0.000	0.000
56	A	56	VAL	0	-0.043	-0.019	16.732	-1.034	-1.034	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.920	-0.972	18.315	-15.199	-15.199	0.000	0.000	0.000	0.000
58	A	58	THR	0	-0.038	-0.029	13.725	0.642	0.642	0.000	0.000	0.000	0.000
59	A	59	PRO	0	-0.024	-0.019	14.345	1.413	1.413	0.000	0.000	0.000	0.000
60	A	60	PHE	0	-0.037	0.000	16.686	-0.359	-0.359	0.000	0.000	0.000	0.000
61	A	61	ILE	0	-0.008	-0.003	17.001	0.319	0.319	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.022	0.025	20.882	0.132	0.132	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.706	-0.825	24.581	-10.106	-10.106	0.000	0.000	0.000	0.000
64	A	64	ASN	0	0.023	0.003	24.835	-0.053	-0.053	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.037	0.017	22.501	-0.017	-0.017	0.000	0.000	0.000	0.000
66	A	66	SER	0	-0.051	-0.017	23.317	0.051	0.051	0.000	0.000	0.000	0.000
67	A	67	ALA	0	0.026	0.015	24.805	0.304	0.304	0.000	0.000	0.000	0.000
68	A	68	ILE	0	-0.012	0.007	18.456	-0.309	-0.309	0.000	0.000	0.000	0.000
69	A	69	PHE	0	-0.015	-0.003	20.959	0.477	0.477	0.000	0.000	0.000	0.000
70	A	70	ILE	0	0.035	0.011	17.384	-0.903	-0.903	0.000	0.000	0.000	0.000
71	A	71	PRO	0	0.040	0.025	18.107	0.863	0.863	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.814	0.880	20.011	10.943	10.943	0.000	0.000	0.000	0.000
73	A	73	GLY	0	-0.013	-0.004	19.882	0.126	0.126	0.000	0.000	0.000	0.000
74	A	74	TYR	0	-0.052	-0.046	12.685	0.319	0.319	0.000	0.000	0.000	0.000
75	A	75	PHE	0	0.018	0.006	11.673	-1.359	-1.359	0.000	0.000	0.000	0.000
76	A	76	PRO	0	-0.014	-0.009	11.809	1.213	1.213	0.000	0.000	0.000	0.000
77	A	77	PHE	0	-0.041	-0.031	12.061	0.727	0.727	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.903	-0.951	17.263	-13.693	-13.693	0.000	0.000	0.000	0.000
79	A	79	VAL	0	-0.045	-0.023	17.744	-0.687	-0.687	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.981	0.992	20.552	13.268	13.268	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.015	-0.002	23.510	-0.328	-0.328	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.827	0.915	25.565	10.326	10.326	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.870	-0.917	27.029	-11.190	-11.190	0.000	0.000	0.000	0.000
84	A	84	VAL	0	0.037	0.002	27.999	0.452	0.452	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.052	0.041	28.365	-0.304	-0.304	0.000	0.000	0.000	0.000
86	A	86	ASN	0	0.000	-0.008	25.821	0.146	0.146	0.000	0.000	0.000	0.000
87	A	87	TYR	0	0.001	0.007	21.918	-0.887	-0.887	0.000	0.000	0.000	0.000
88	A	88	ILE	0	0.002	0.005	21.179	0.649	0.649	0.000	0.000	0.000	0.000
89	A	89	VAL	0	0.000	-0.002	22.888	-0.485	-0.485	0.000	0.000	0.000	0.000
90	A	90	ILE	0	-0.018	-0.007	20.199	0.403	0.403	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.793	-0.860	24.287	-10.289	-10.289	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.062	-0.037	22.024	-0.063	-0.063	0.000	0.000	0.000	0.000
93	A	93	GLY	0	-0.008	0.002	26.761	0.160	0.160	0.000	0.000	0.000	0.000
94	A	94	ILE	0	-0.038	-0.014	29.368	0.152	0.152	0.000	0.000	0.000	0.000
95	A	95	ARG	1	0.873	0.919	32.911	8.963	8.963	0.000	0.000	0.000	0.000
96	A	96	VAL	0	0.048	0.030	34.811	0.238	0.238	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.805	-0.891	36.245	-8.226	-8.226	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.811	0.877	38.030	7.637	7.637	0.000	0.000	0.000	0.000
99	A	99	ILE	0	0.007	0.020	34.224	0.120	0.120	0.000	0.000	0.000	0.000
100	A	100	ARG	1	0.852	0.907	38.069	8.257	8.257	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.878	-0.915	41.708	-7.024	-7.024	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.858	-0.912	41.796	-6.761	-6.761	0.000	0.000	0.000	0.000
103	A	103	LEU	0	0.027	0.008	39.150	0.147	0.147	0.000	0.000	0.000	0.000
104	A	104	LYS	1	0.959	0.988	43.521	6.469	6.469	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.780	0.885	45.980	6.962	6.962	0.000	0.000	0.000	0.000
106	A	106	LEU	0	0.033	0.015	43.212	0.141	0.141	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.817	-0.877	46.867	-6.510	-6.510	0.000	0.000	0.000	0.000
108	A	108	ASN	0	-0.032	-0.031	47.732	0.050	0.050	0.000	0.000	0.000	0.000
109	A	109	ILE	0	-0.051	-0.007	49.449	0.143	0.143	0.000	0.000	0.000	0.000
110	A	110	TYR	0	-0.023	-0.033	46.173	0.090	0.090	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.014	0.023	47.228	-0.051	-0.051	0.000	0.000	0.000	0.000
112	A	112	LEU	0	-0.034	-0.007	42.739	-0.071	-0.071	0.000	0.000	0.000	0.000
113	A	113	LYS	1	0.821	0.912	43.739	6.768	6.768	0.000	0.000	0.000	0.000
114	A	114	TYR	0	-0.037	-0.035	39.902	-0.235	-0.235	0.000	0.000	0.000	0.000
115	A	115	TYR	0	0.041	0.008	33.990	0.171	0.171	0.000	0.000	0.000	0.000
116	A	116	GLY	0	-0.057	-0.033	39.983	0.116	0.116	0.000	0.000	0.000	0.000
117	A	117	ASN	0	-0.055	-0.034	42.412	0.014	0.014	0.000	0.000	0.000	0.000
118	A	118	SER	0	-0.013	-0.013	42.435	0.184	0.184	0.000	0.000	0.000	0.000
119	A	119	THR	0	-0.060	-0.061	44.075	-0.087	-0.087	0.000	0.000	0.000	0.000
120	A	120	LYS	1	0.950	0.984	41.580	7.231	7.231	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.745	-0.864	42.435	-6.867	-6.867	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.911	-0.944	44.434	-6.611	-6.611	0.000	0.000	0.000	0.000
123	A	123	ILE	0	0.065	0.034	38.134	-0.098	-0.098	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.899	-0.935	39.325	-7.507	-7.507	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.870	0.940	40.040	6.564	6.564	0.000	0.000	0.000	0.000
126	A	126	PHE	0	-0.018	0.005	39.470	-0.051	-0.051	0.000	0.000	0.000	0.000
127	A	127	THR	0	-0.030	-0.043	35.119	-0.180	-0.180	0.000	0.000	0.000	0.000
128	A	128	GLY	0	0.017	0.023	35.325	-0.257	-0.257	0.000	0.000	0.000	0.000
129	A	129	MET	0	-0.063	-0.021	33.165	-0.190	-0.190	0.000	0.000	0.000	0.000
130	A	130	PRO	0	0.040	0.017	34.210	0.233	0.233	0.000	0.000	0.000	0.000
131	A	131	PRO	0	0.040	0.019	37.103	-0.137	-0.137	0.000	0.000	0.000	0.000
132	A	132	GLU	-1	-0.920	-0.973	36.211	-8.312	-8.312	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.009	-0.003	31.545	-0.156	-0.156	0.000	0.000	0.000	0.000
134	A	134	VAL	0	0.007	0.004	34.670	-0.142	-0.142	0.000	0.000	0.000	0.000
135	A	135	PRO	0	-0.045	-0.037	36.746	-0.030	-0.030	0.000	0.000	0.000	0.000
136	A	136	LEU	0	0.028	0.019	31.240	-0.028	-0.028	0.000	0.000	0.000	0.000
137	A	137	ALA	0	0.032	0.033	32.812	-0.206	-0.206	0.000	0.000	0.000	0.000
138	A	138	MET	0	-0.041	-0.020	33.778	0.101	0.101	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.898	-0.922	33.565	-9.208	-9.208	0.000	0.000	0.000	0.000
140	A	140	ARG	1	0.770	0.890	30.578	9.246	9.246	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.883	-0.950	29.654	-10.248	-10.248	0.000	0.000	0.000	0.000
142	A	142	TYR	0	-0.133	-0.118	28.661	0.107	0.107	0.000	0.000	0.000	0.000
143	A	143	SER	0	-0.022	-0.033	30.771	-0.013	-0.013	0.000	0.000	0.000	0.000
144	A	144	GLU	-1	-0.693	-0.846	32.838	-7.989	-7.989	0.000	0.000	0.000	0.000
145	A	145	THR	0	-0.064	-0.038	33.750	-0.353	-0.353	0.000	0.000	0.000	0.000
146	A	146	ILE	0	-0.023	0.004	35.713	0.176	0.176	0.000	0.000	0.000	0.000
147	A	147	PHE	0	-0.046	-0.023	36.560	-0.139	-0.139	0.000	0.000	0.000	0.000
148	A	148	GLU	-1	-0.886	-0.955	39.570	-6.729	-6.729	0.000	0.000	0.000	0.000
149	A	149	TRP	0	-0.019	-0.024	38.819	-0.105	-0.105	0.000	0.000	0.000	0.000
150	A	150	SER	0	-0.037	-0.013	44.888	0.025	0.025	0.000	0.000	0.000	0.000
151	A	151	ARG	1	0.874	0.943	47.262	6.137	6.137	0.000	0.000	0.000	0.000
152	A	152	ASP	-1	-0.834	-0.906	43.906	-6.939	-6.939	0.000	0.000	0.000	0.000
153	A	153	GLY	0	0.040	0.004	43.861	0.163	0.163	0.000	0.000	0.000	0.000
154	A	154	TRP	0	-0.003	-0.014	37.767	-0.060	-0.060	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.866	-0.926	35.773	-8.431	-8.431	0.000	0.000	0.000	0.000
156	A	156	GLU	-1	-0.873	-0.948	39.350	-7.476	-7.476	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.032	0.018	41.302	-0.048	-0.048	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.032	-0.014	38.414	-0.044	-0.044	0.000	0.000	0.000	0.000
159	A	159	VAL	0	-0.011	-0.002	35.808	-0.154	-0.154	0.000	0.000	0.000	0.000
160	A	160	GLU	-1	-0.992	-0.996	38.187	-7.049	-7.049	0.000	0.000	0.000	0.000
161	A	161	GLY	0	-0.042	-0.015	41.186	0.067	0.067	0.000	0.000	0.000	0.000
162	A	162	GLY	0	-0.060	-0.025	37.278	-0.050	-0.050	0.000	0.000	0.000	0.000
163	A	163	PHE	0	-0.083	-0.046	35.146	-0.301	-0.301	0.000	0.000	0.000	0.000
164	A	164	LYS	1	0.833	0.920	27.011	10.745	10.745	0.000	0.000	0.000	0.000
165	A	165	VAL	0	0.027	0.015	32.929	0.038	0.038	0.000	0.000	0.000	0.000
166	A	166	THR	0	-0.018	-0.021	27.660	-0.142	-0.142	0.000	0.000	0.000	0.000
167	A	167	MET	0	-0.021	0.010	30.675	0.032	0.032	0.000	0.000	0.000	0.000
168	A	168	GLY	0	0.034	0.011	27.771	-0.390	-0.390	0.000	0.000	0.000	0.000
169	A	169	SER	0	-0.021	-0.023	25.546	0.338	0.338	0.000	0.000	0.000	0.000
170	A	170	ARG	1	0.707	0.827	28.504	9.659	9.659	0.000	0.000	0.000	0.000
171	A	171	PHE	0	0.033	0.024	32.067	0.219	0.219	0.000	0.000	0.000	0.000
172	A	172	TYR	0	0.000	0.003	32.212	-0.338	-0.338	0.000	0.000	0.000	0.000
173	A	173	THR	0	-0.058	-0.024	29.961	-0.021	-0.021	0.000	0.000	0.000	0.000
174	A	174	VAL	0	0.037	0.018	32.655	-0.008	-0.008	0.000	0.000	0.000	0.000
175	A	175	HIS	0	0.034	0.020	27.987	-0.008	-0.008	0.000	0.000	0.000	0.000
176	A	176	GLY	0	0.077	0.039	31.414	0.233	0.233	0.000	0.000	0.000	0.000
177	A	177	ASN	0	0.012	0.002	29.729	-0.356	-0.356	0.000	0.000	0.000	0.000
178	A	178	SER	0	-0.055	-0.061	24.508	-0.358	-0.358	0.000	0.000	0.000	0.000
179	A	179	ASP	-1	-0.777	-0.891	23.015	-11.984	-11.984	0.000	0.000	0.000	0.000
180	A	180	LYS	1	0.805	0.890	20.092	12.810	12.810	0.000	0.000	0.000	0.000
181	A	181	GLY	0	0.049	0.038	18.646	-0.831	-0.831	0.000	0.000	0.000	0.000
182	A	182	LYS	1	0.846	0.916	18.463	10.900	10.900	0.000	0.000	0.000	0.000
183	A	183	ALA	0	0.003	0.003	19.402	-0.523	-0.523	0.000	0.000	0.000	0.000
184	A	184	ALA	0	0.049	0.024	14.911	-0.680	-0.680	0.000	0.000	0.000	0.000
185	A	185	LYS	1	0.943	0.974	14.423	15.274	15.274	0.000	0.000	0.000	0.000
186	A	186	ILE	0	-0.031	-0.012	14.883	-0.873	-0.873	0.000	0.000	0.000	0.000
187	A	187	LEU	0	0.026	0.019	13.323	-0.496	-0.496	0.000	0.000	0.000	0.000
188	A	188	LEU	0	0.023	0.015	8.457	-1.350	-1.350	0.000	0.000	0.000	0.000
189	A	189	ASP	-1	-0.855	-0.943	10.649	-22.231	-22.231	0.000	0.000	0.000	0.000
190	A	190	PHE	0	-0.056	-0.030	12.662	0.049	0.049	0.000	0.000	0.000	0.000
191	A	191	TYR	0	0.019	-0.034	8.080	-0.109	-0.109	0.000	0.000	0.000	0.000
192	A	192	LYS	1	0.878	0.937	7.769	20.973	20.973	0.000	0.000	0.000	0.000
193	A	193	ARG	1	0.824	0.935	8.824	18.683	18.683	0.000	0.000	0.000	0.000
194	A	194	LEU	0	-0.019	-0.004	7.162	1.493	1.493	0.000	0.000	0.000	0.000
195	A	195	GLY	0	-0.019	0.003	4.968	-6.133	-6.133	0.000	0.000	0.000	0.000
200	A	200	TYR	0	-0.023	-0.039	5.032	3.209	3.209	0.000	0.000	0.000	0.000
201	A	201	ALA	0	-0.018	-0.003	9.812	0.112	0.112	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.005	0.000	13.571	0.280	0.280	0.000	0.000	0.000	0.000
203	A	203	GLY	0	0.017	0.000	16.145	-0.024	-0.024	0.000	0.000	0.000	0.000
204	A	204	ASP	-1	-0.794	-0.887	19.898	-11.360	-11.360	0.000	0.000	0.000	0.000
205	A	205	SER	0	-0.010	-0.017	23.407	0.484	0.484	0.000	0.000	0.000	0.000
206	A	206	TYR	0	0.018	-0.005	24.287	-0.426	-0.426	0.000	0.000	0.000	0.000
207	A	207	ASN	0	-0.011	-0.017	25.305	-0.178	-0.178	0.000	0.000	0.000	0.000
208	A	208	ASP	-1	-0.733	-0.858	20.200	-13.356	-13.356	0.000	0.000	0.000	0.000
209	A	209	PHE	0	0.014	0.006	20.123	-0.589	-0.589	0.000	0.000	0.000	0.000
210	A	210	PRO	0	-0.043	-0.029	20.720	-0.428	-0.428	0.000	0.000	0.000	0.000
211	A	211	MET	0	-0.027	-0.007	16.360	-0.757	-0.757	0.000	0.000	0.000	0.000
212	A	212	PHE	0	0.010	-0.003	16.102	-0.880	-0.880	0.000	0.000	0.000	0.000
213	A	213	GLU	-1	-0.854	-0.906	16.862	-13.798	-13.798	0.000	0.000	0.000	0.000
214	A	214	VAL	0	-0.085	-0.037	13.948	-0.085	-0.085	0.000	0.000	0.000	0.000
215	A	215	VAL	0	-0.031	-0.009	10.991	-1.241	-1.241	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.841	-0.913	7.770	-26.691	-26.691	0.000	0.000	0.000	0.000
217	A	217	LYS	1	0.825	0.912	5.307	29.024	29.024	0.000	0.000	0.000	0.000
218	A	218	VAL	0	0.002	0.008	11.191	-0.317	-0.317	0.000	0.000	0.000	0.000
219	A	219	PHE	0	-0.005	-0.005	11.431	0.361	0.361	0.000	0.000	0.000	0.000
220	A	220	ILE	0	-0.040	-0.017	16.456	-0.023	-0.023	0.000	0.000	0.000	0.000
221	A	221	VAL	0	0.018	0.020	19.713	0.082	0.082	0.000	0.000	0.000	0.000
222	A	222	GLY	0	0.042	0.023	21.953	0.378	0.378	0.000	0.000	0.000	0.000
223	A	223	SER	0	-0.049	-0.038	24.823	-0.227	-0.227	0.000	0.000	0.000	0.000
224	A	224	LEU	0	0.005	0.031	25.721	0.201	0.201	0.000	0.000	0.000	0.000
225	A	225	LYS	1	0.959	0.984	24.462	9.531	9.531	0.000	0.000	0.000	0.000
226	A	226	HIS	0	0.060	0.017	20.003	0.625	0.625	0.000	0.000	0.000	0.000
227	A	227	LYS	1	0.906	0.948	22.029	11.183	11.183	0.000	0.000	0.000	0.000
228	A	228	LYS	1	0.822	0.897	17.111	14.740	14.740	0.000	0.000	0.000	0.000
229	A	229	ALA	0	0.004	0.019	16.981	-0.715	-0.715	0.000	0.000	0.000	0.000
230	A	230	GLN	0	-0.008	0.004	14.847	0.681	0.681	0.000	0.000	0.000	0.000
231	A	231	ASN	0	-0.086	-0.067	18.339	-0.154	-0.154	0.000	0.000	0.000	0.000
232	A	232	VAL	0	0.007	0.008	17.714	-0.024	-0.024	0.000	0.000	0.000	0.000
233	A	233	SER	0	-0.046	-0.009	21.163	0.408	0.408	0.000	0.000	0.000	0.000
234	A	234	SER	0	-0.064	-0.068	22.341	0.213	0.213	0.000	0.000	0.000	0.000
235	A	235	ILE	0	0.072	0.023	16.850	-0.429	-0.429	0.000	0.000	0.000	0.000
236	A	236	ILE	0	0.004	0.012	17.861	-0.767	-0.767	0.000	0.000	0.000	0.000
237	A	237	ASP	-1	-0.708	-0.849	17.832	-12.978	-12.978	0.000	0.000	0.000	0.000
238	A	238	VAL	0	-0.049	-0.016	13.949	-0.518	-0.518	0.000	0.000	0.000	0.000
239	A	239	LEU	0	0.008	0.011	13.470	-1.160	-1.160	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.948	-0.976	13.447	-14.131	-14.131	0.000	0.000	0.000	0.000
241	A	241	VAL	0	-0.085	-0.042	12.603	-0.240	-0.240	0.000	0.000	0.000	0.000
242	A	242	ILE	0	-0.033	-0.020	8.183	-0.804	-0.804	0.000	0.000	0.000	0.000
243	A	243	LYS	1	0.816	0.893	8.988	18.198	18.198	0.000	0.000	0.000	0.000
244	A	244	HIS	0	-0.075	-0.008	9.821	-3.451	-3.451	0.000	0.000	0.000	0.000

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