FMO DATABASE

FMODB ID: VNRN1

Calculation Name: 2YZ7-A-Xray547

Preferred Name:

Target Type:

Ligand Name: calcium ion | chloride ion

Ligand 3-letter code: CA | CL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2YZ7

Chain ID: A

ChEMBL ID:

UniProt ID: D0VWQ0

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	260
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3066333.565427
FMO2-HF: Nuclear repulsion	2971835.33688
FMO2-HF: Total energy	-94498.228546
FMO2-MP2: Total energy	-94775.906326

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.
-57.942	-47.653	8.539	-7.012	-11.812	-0.064

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 : 0.799 / q_NPA : 0.887

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	LYS	1	0.986	0.990	2.374	41.480	44.833	2.072	-1.881	-3.544	0.000
4	A	4	GLY	0	0.028	0.030	4.109	2.100	2.259	0.002	-0.063	-0.098	0.000
26	A	26	LYS	1	0.835	0.917	4.475	28.172	28.385	-0.001	-0.028	-0.184	0.000
27	A	27	ALA	0	-0.049	-0.019	2.419	-13.085	-10.857	1.969	-1.587	-2.610	-0.016
28	A	28	GLY	0	0.009	-0.008	2.559	-22.686	-18.305	4.411	-3.799	-4.992	-0.048
29	A	29	ALA	0	-0.041	-0.017	3.131	3.806	3.626	0.088	0.351	-0.258	0.000
54	A	54	GLY	0	-0.014	0.020	4.876	-3.184	-3.115	-0.001	0.000	-0.067	0.000
236	A	236	VAL	0	-0.009	0.004	4.755	-2.041	-1.975	-0.001	-0.005	-0.059	0.000
5	A	5	LYS	1	0.870	0.963	6.926	39.800	39.800	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.864	0.947	8.828	21.803	21.803	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.019	0.004	10.455	0.641	0.641	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.027	0.012	12.504	0.862	0.862	0.000	0.000	0.000	0.000
9	A	9	VAL	0	-0.006	-0.004	13.838	-0.229	-0.229	0.000	0.000	0.000	0.000
10	A	10	THR	0	0.022	0.034	16.784	0.781	0.781	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.004	-0.002	20.198	-0.282	-0.282	0.000	0.000	0.000	0.000
12	A	12	SER	0	-0.029	-0.050	16.928	0.038	0.038	0.000	0.000	0.000	0.000
13	A	13	THR	0	-0.017	-0.019	18.036	-0.707	-0.707	0.000	0.000	0.000	0.000
14	A	14	SER	0	0.006	0.007	20.091	0.338	0.338	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.016	0.006	20.284	-0.260	-0.260	0.000	0.000	0.000	0.000
16	A	16	ILE	0	0.014	-0.009	17.383	-0.723	-0.723	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.069	0.040	16.689	-1.136	-1.136	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.024	0.030	14.925	-1.118	-1.118	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.005	0.014	14.003	-1.372	-1.372	0.000	0.000	0.000	0.000
20	A	20	MET	0	-0.017	-0.016	12.232	-1.692	-1.692	0.000	0.000	0.000	0.000
21	A	21	ALA	0	0.025	0.017	10.966	-2.424	-2.424	0.000	0.000	0.000	0.000
22	A	22	THR	0	-0.001	-0.015	9.955	-1.704	-1.704	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.830	-0.907	7.762	-34.843	-34.843	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.030	-0.024	6.486	-6.622	-6.622	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.025	0.023	5.869	-4.886	-4.886	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.822	-0.905	6.864	-22.992	-22.992	0.000	0.000	0.000	0.000
31	A	31	VAL	0	-0.024	-0.019	9.345	0.017	0.017	0.000	0.000	0.000	0.000
32	A	32	VAL	0	-0.026	-0.007	11.954	1.374	1.374	0.000	0.000	0.000	0.000
33	A	33	ILE	0	0.025	0.012	13.662	-0.284	-0.284	0.000	0.000	0.000	0.000
34	A	34	ASN	0	0.019	-0.008	17.377	0.705	0.705	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.023	0.018	21.054	-0.243	-0.243	0.000	0.000	0.000	0.000
36	A	36	PHE	0	0.018	0.010	24.043	0.137	0.137	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.036	0.021	25.262	-0.463	-0.463	0.000	0.000	0.000	0.000
38	A	38	GLN	0	0.054	0.039	26.679	0.210	0.210	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.009	-0.013	25.817	-0.418	-0.418	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.916	-0.953	24.807	-10.240	-10.240	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.909	-0.961	23.173	-11.795	-11.795	0.000	0.000	0.000	0.000
42	A	42	ILE	0	-0.039	-0.009	21.232	-0.697	-0.697	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.852	-0.912	19.919	-14.205	-14.205	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.986	0.994	19.244	11.384	11.384	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.900	-0.966	15.752	-17.335	-17.335	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.733	0.842	15.355	14.179	14.179	0.000	0.000	0.000	0.000
47	A	47	SER	0	0.009	-0.006	14.658	-1.175	-1.175	0.000	0.000	0.000	0.000
48	A	48	THR	0	-0.047	-0.010	14.394	-0.757	-0.757	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.025	-0.015	10.635	-1.414	-1.414	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.833	-0.899	9.842	-18.791	-18.791	0.000	0.000	0.000	0.000
51	A	51	SER	0	-0.049	-0.028	10.279	-0.897	-0.897	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.893	0.957	9.534	21.451	21.451	0.000	0.000	0.000	0.000
53	A	53	PHE	0	-0.038	-0.037	5.374	-0.993	-0.993	0.000	0.000	0.000	0.000
55	A	55	VAL	0	-0.066	-0.017	5.598	-1.484	-1.484	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.959	0.971	8.200	19.468	19.468	0.000	0.000	0.000	0.000
57	A	57	ALA	0	-0.006	0.001	11.255	-1.369	-1.369	0.000	0.000	0.000	0.000
58	A	58	TYR	0	-0.001	-0.001	13.342	1.439	1.439	0.000	0.000	0.000	0.000
59	A	59	TYR	0	-0.017	-0.027	16.850	-0.265	-0.265	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.015	0.001	19.690	0.475	0.475	0.000	0.000	0.000	0.000
61	A	61	ASN	0	0.001	0.000	22.360	-0.376	-0.376	0.000	0.000	0.000	0.000
62	A	62	ALA	0	0.015	-0.004	25.393	0.082	0.082	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.833	-0.880	27.355	-9.981	-9.981	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.052	-0.040	24.094	0.084	0.084	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.091	-0.060	28.580	0.056	0.056	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.813	-0.902	32.021	-9.085	-9.085	0.000	0.000	0.000	0.000
67	A	67	ALA	0	-0.015	-0.015	31.206	-0.368	-0.368	0.000	0.000	0.000	0.000
68	A	68	GLN	0	-0.028	-0.024	30.918	-0.207	-0.207	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.014	0.007	30.349	-0.329	-0.329	0.000	0.000	0.000	0.000
70	A	70	THR	0	-0.017	-0.018	26.221	-0.602	-0.602	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.885	0.941	25.841	10.134	10.134	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.812	-0.908	26.684	-10.653	-10.653	0.000	0.000	0.000	0.000
73	A	73	PHE	0	-0.019	-0.003	20.217	-0.359	-0.359	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.009	0.000	21.386	-0.530	-0.530	0.000	0.000	0.000	0.000
75	A	75	ALA	0	-0.009	0.007	21.988	-0.515	-0.515	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.918	0.945	23.420	10.665	10.665	0.000	0.000	0.000	0.000
77	A	77	ALA	0	-0.013	-0.009	18.794	-0.364	-0.364	0.000	0.000	0.000	0.000
78	A	78	ALA	0	-0.007	-0.007	18.625	-0.735	-0.735	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.977	-0.985	19.579	-12.161	-12.161	0.000	0.000	0.000	0.000
80	A	80	ALA	0	-0.013	-0.004	18.846	-0.040	-0.040	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.034	-0.017	13.305	-0.578	-0.578	0.000	0.000	0.000	0.000
82	A	82	GLY	0	-0.011	0.009	15.545	-0.823	-0.823	0.000	0.000	0.000	0.000
83	A	83	GLY	0	-0.043	-0.030	16.644	-0.411	-0.411	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.005	-0.027	15.630	-0.073	-0.073	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.840	-0.888	11.779	-24.301	-24.301	0.000	0.000	0.000	0.000
86	A	86	ILE	0	-0.029	-0.027	9.689	-0.189	-0.189	0.000	0.000	0.000	0.000
87	A	87	LEU	0	0.017	0.017	13.282	0.512	0.512	0.000	0.000	0.000	0.000
88	A	88	VAL	0	-0.008	-0.002	13.419	-0.208	-0.208	0.000	0.000	0.000	0.000
89	A	89	ASN	0	-0.016	-0.010	16.667	0.853	0.853	0.000	0.000	0.000	0.000
90	A	90	ASN	0	-0.031	-0.041	18.626	-0.079	-0.079	0.000	0.000	0.000	0.000
91	A	91	ALA	0	-0.016	0.010	20.682	0.423	0.423	0.000	0.000	0.000	0.000
92	A	92	GLY	0	0.014	-0.008	23.978	0.109	0.109	0.000	0.000	0.000	0.000
93	A	93	ILE	0	-0.020	-0.002	27.165	-0.023	-0.023	0.000	0.000	0.000	0.000
94	A	94	GLN	0	0.038	0.005	30.315	-0.050	-0.050	0.000	0.000	0.000	0.000
95	A	95	HIS	0	0.028	0.012	32.677	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	96	THR	0	-0.065	-0.040	36.420	-0.198	-0.198	0.000	0.000	0.000	0.000
97	A	97	ALA	0	0.023	0.018	38.584	0.115	0.115	0.000	0.000	0.000	0.000
98	A	98	PRO	0	0.061	0.039	41.770	-0.205	-0.205	0.000	0.000	0.000	0.000
99	A	99	ILE	0	-0.031	-0.017	42.143	-0.100	-0.100	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.897	-0.958	44.285	-6.908	-6.908	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.914	-0.958	46.150	-6.648	-6.648	0.000	0.000	0.000	0.000
102	A	102	PHE	0	-0.088	-0.040	37.250	-0.178	-0.178	0.000	0.000	0.000	0.000
103	A	103	PRO	0	0.000	0.003	41.812	0.043	0.043	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.069	0.023	41.838	-0.225	-0.225	0.000	0.000	0.000	0.000
105	A	105	ASP	-1	-0.882	-0.937	41.285	-7.593	-7.593	0.000	0.000	0.000	0.000
106	A	106	LYS	1	0.914	0.961	37.832	8.094	8.094	0.000	0.000	0.000	0.000
107	A	107	TRP	0	0.043	0.018	37.005	-0.345	-0.345	0.000	0.000	0.000	0.000
108	A	108	ASN	0	0.011	-0.003	36.877	-0.298	-0.298	0.000	0.000	0.000	0.000
109	A	109	ALA	0	0.022	0.013	35.190	-0.236	-0.236	0.000	0.000	0.000	0.000
110	A	110	ILE	0	-0.043	-0.015	32.142	-0.358	-0.358	0.000	0.000	0.000	0.000
111	A	111	ILE	0	0.021	0.008	31.910	-0.397	-0.397	0.000	0.000	0.000	0.000
112	A	112	ALA	0	0.007	0.025	32.490	-0.252	-0.252	0.000	0.000	0.000	0.000
113	A	113	LEU	0	0.009	0.002	27.439	-0.321	-0.321	0.000	0.000	0.000	0.000
114	A	114	ASN	0	-0.046	-0.029	27.483	-0.419	-0.419	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.028	-0.007	27.499	-0.332	-0.332	0.000	0.000	0.000	0.000
116	A	116	SER	0	-0.026	-0.028	28.637	-0.137	-0.137	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.014	0.013	26.911	-0.069	-0.069	0.000	0.000	0.000	0.000
118	A	118	VAL	0	-0.005	0.008	23.365	-0.348	-0.348	0.000	0.000	0.000	0.000
119	A	119	PHE	0	0.012	0.021	25.153	-0.339	-0.339	0.000	0.000	0.000	0.000
120	A	120	HIS	0	0.056	0.025	27.341	-0.248	-0.248	0.000	0.000	0.000	0.000
121	A	121	GLY	0	0.057	0.040	24.113	-0.011	-0.011	0.000	0.000	0.000	0.000
122	A	122	THR	0	-0.023	-0.037	22.685	-0.664	-0.664	0.000	0.000	0.000	0.000
123	A	123	ALA	0	-0.034	-0.026	23.739	-0.174	-0.174	0.000	0.000	0.000	0.000
124	A	124	ALA	0	-0.034	-0.002	25.494	0.383	0.383	0.000	0.000	0.000	0.000
125	A	125	ALA	0	0.032	0.011	20.050	-0.121	-0.121	0.000	0.000	0.000	0.000
126	A	126	LEU	0	0.005	0.003	21.470	-0.475	-0.475	0.000	0.000	0.000	0.000
127	A	127	PRO	0	0.011	0.004	23.018	-0.280	-0.280	0.000	0.000	0.000	0.000
128	A	128	ILE	0	-0.019	0.001	19.306	0.074	0.074	0.000	0.000	0.000	0.000
129	A	129	MET	0	-0.004	0.005	16.449	-0.205	-0.205	0.000	0.000	0.000	0.000
130	A	130	GLN	0	-0.058	-0.041	19.773	0.070	0.070	0.000	0.000	0.000	0.000
131	A	131	LYS	1	0.912	0.966	22.337	13.493	13.493	0.000	0.000	0.000	0.000
132	A	132	GLN	0	-0.074	-0.050	16.401	0.264	0.264	0.000	0.000	0.000	0.000
133	A	133	GLY	0	0.004	0.021	18.865	-0.169	-0.169	0.000	0.000	0.000	0.000
134	A	134	TRP	0	-0.004	-0.010	9.847	-1.337	-1.337	0.000	0.000	0.000	0.000
135	A	135	GLY	0	0.019	-0.009	15.536	0.665	0.665	0.000	0.000	0.000	0.000
136	A	136	ARG	1	0.787	0.894	10.906	24.858	24.858	0.000	0.000	0.000	0.000
137	A	137	ILE	0	0.033	0.015	14.774	0.071	0.071	0.000	0.000	0.000	0.000
138	A	138	ILE	0	0.018	0.010	13.057	0.372	0.372	0.000	0.000	0.000	0.000
139	A	139	ASN	0	0.052	0.012	16.585	0.161	0.161	0.000	0.000	0.000	0.000
140	A	140	ILE	0	0.009	0.006	16.822	-0.292	-0.292	0.000	0.000	0.000	0.000
141	A	141	ALA	0	0.040	0.022	20.727	0.844	0.844	0.000	0.000	0.000	0.000
142	A	142	SER	0	-0.035	-0.036	23.875	0.309	0.309	0.000	0.000	0.000	0.000
143	A	143	ALA	0	0.101	0.059	25.185	0.048	0.048	0.000	0.000	0.000	0.000
144	A	144	HIS	0	-0.001	-0.006	27.022	0.665	0.665	0.000	0.000	0.000	0.000
145	A	145	GLY	0	0.003	-0.012	27.368	0.250	0.250	0.000	0.000	0.000	0.000
146	A	146	LEU	0	-0.057	-0.027	24.921	-0.041	-0.041	0.000	0.000	0.000	0.000
147	A	147	VAL	0	0.052	0.037	29.365	0.321	0.321	0.000	0.000	0.000	0.000
148	A	148	ALA	0	-0.006	-0.012	32.175	-0.144	-0.144	0.000	0.000	0.000	0.000
149	A	149	SER	0	-0.021	-0.031	33.577	0.045	0.045	0.000	0.000	0.000	0.000
150	A	150	VAL	0	0.040	0.012	36.232	0.033	0.033	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.008	0.005	38.462	-0.109	-0.109	0.000	0.000	0.000	0.000
152	A	152	LYS	1	0.934	0.966	32.672	9.640	9.640	0.000	0.000	0.000	0.000
153	A	153	SER	0	0.047	0.031	35.602	-0.311	-0.311	0.000	0.000	0.000	0.000
154	A	154	ALA	0	0.064	0.033	36.242	-0.165	-0.165	0.000	0.000	0.000	0.000
155	A	155	TYR	0	-0.011	-0.009	27.008	-0.286	-0.286	0.000	0.000	0.000	0.000
156	A	156	VAL	0	0.009	0.003	31.368	-0.351	-0.351	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.013	0.016	32.275	-0.218	-0.218	0.000	0.000	0.000	0.000
158	A	158	ALA	0	0.014	0.009	30.539	-0.169	-0.169	0.000	0.000	0.000	0.000
159	A	159	LYS	1	0.861	0.932	24.534	12.361	12.361	0.000	0.000	0.000	0.000
160	A	160	HIS	0	-0.036	-0.016	27.758	-0.327	-0.327	0.000	0.000	0.000	0.000
161	A	161	GLY	0	0.015	0.014	29.678	-0.105	-0.105	0.000	0.000	0.000	0.000
162	A	162	VAL	0	-0.008	0.000	24.145	-0.191	-0.191	0.000	0.000	0.000	0.000
163	A	163	VAL	0	-0.008	0.012	24.913	-0.497	-0.497	0.000	0.000	0.000	0.000
164	A	164	GLY	0	-0.020	-0.010	26.264	-0.136	-0.136	0.000	0.000	0.000	0.000
165	A	165	LEU	0	0.027	0.002	25.627	-0.061	-0.061	0.000	0.000	0.000	0.000
166	A	166	THR	0	0.021	0.001	21.178	-0.427	-0.427	0.000	0.000	0.000	0.000
167	A	167	LYS	1	0.925	0.978	23.604	11.180	11.180	0.000	0.000	0.000	0.000
168	A	168	VAL	0	0.014	0.015	25.742	-0.065	-0.065	0.000	0.000	0.000	0.000
169	A	169	THR	0	0.015	-0.006	22.298	-0.018	-0.018	0.000	0.000	0.000	0.000
170	A	170	ALA	0	-0.018	0.006	21.817	-0.256	-0.256	0.000	0.000	0.000	0.000
171	A	171	LEU	0	-0.025	-0.014	23.003	-0.067	-0.067	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.929	-0.963	26.297	-11.053	-11.053	0.000	0.000	0.000	0.000
173	A	173	ASN	0	-0.065	-0.058	22.336	0.204	0.204	0.000	0.000	0.000	0.000
174	A	174	ALA	0	0.067	0.053	22.263	-0.666	-0.666	0.000	0.000	0.000	0.000
175	A	175	GLY	0	-0.013	-0.008	21.955	0.414	0.414	0.000	0.000	0.000	0.000
176	A	176	LYS	1	0.833	0.919	21.602	12.208	12.208	0.000	0.000	0.000	0.000
177	A	177	GLY	0	0.061	0.043	17.468	-0.204	-0.204	0.000	0.000	0.000	0.000
178	A	178	ILE	0	-0.057	-0.024	16.271	-1.244	-1.244	0.000	0.000	0.000	0.000
179	A	179	THR	0	-0.036	-0.006	14.575	0.520	0.520	0.000	0.000	0.000	0.000
180	A	180	CYS	0	-0.069	-0.020	16.951	-0.191	-0.191	0.000	0.000	0.000	0.000
181	A	181	ASN	0	-0.001	-0.035	15.743	1.274	1.274	0.000	0.000	0.000	0.000
182	A	182	ALA	0	0.006	0.014	18.452	-0.291	-0.291	0.000	0.000	0.000	0.000
183	A	183	ILE	0	0.027	0.019	14.397	0.151	0.151	0.000	0.000	0.000	0.000
184	A	184	CYS	0	-0.042	-0.024	18.786	0.654	0.654	0.000	0.000	0.000	0.000
185	A	185	PRO	0	0.011	0.009	20.260	0.102	0.102	0.000	0.000	0.000	0.000
186	A	186	GLY	0	0.032	0.022	22.376	0.683	0.683	0.000	0.000	0.000	0.000
187	A	187	TRP	0	-0.025	-0.014	25.158	-0.243	-0.243	0.000	0.000	0.000	0.000
188	A	188	VAL	0	0.008	0.002	21.688	-0.379	-0.379	0.000	0.000	0.000	0.000
189	A	189	ARG	1	0.762	0.853	24.313	11.349	11.349	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.006	-0.002	25.704	-0.085	-0.085	0.000	0.000	0.000	0.000
191	A	191	PRO	0	0.090	0.026	26.363	0.359	0.359	0.000	0.000	0.000	0.000
192	A	192	LEU	0	-0.054	-0.035	29.261	0.422	0.422	0.000	0.000	0.000	0.000
193	A	193	VAL	0	-0.002	0.003	29.189	0.299	0.299	0.000	0.000	0.000	0.000
194	A	194	GLU	-1	-0.805	-0.883	29.721	-10.147	-10.147	0.000	0.000	0.000	0.000
195	A	195	LYS	1	0.995	0.999	32.356	9.244	9.244	0.000	0.000	0.000	0.000
196	A	196	GLN	0	-0.023	-0.017	33.719	0.106	0.106	0.000	0.000	0.000	0.000
197	A	197	ILE	0	-0.011	0.009	32.056	0.200	0.200	0.000	0.000	0.000	0.000
198	A	198	GLU	-1	-0.891	-0.962	35.593	-8.647	-8.647	0.000	0.000	0.000	0.000
199	A	199	ALA	0	-0.008	0.014	38.056	0.237	0.237	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.003	-0.010	37.434	0.251	0.251	0.000	0.000	0.000	0.000
201	A	201	SER	0	-0.046	-0.034	38.807	0.156	0.156	0.000	0.000	0.000	0.000
202	A	202	GLN	0	-0.022	-0.027	40.762	0.131	0.131	0.000	0.000	0.000	0.000
203	A	203	GLN	0	-0.062	-0.033	42.979	0.107	0.107	0.000	0.000	0.000	0.000
204	A	204	LYS	1	0.815	0.897	41.960	7.796	7.796	0.000	0.000	0.000	0.000
205	A	205	GLY	0	-0.001	0.024	45.095	0.100	0.100	0.000	0.000	0.000	0.000
206	A	206	ILE	0	-0.045	-0.008	40.138	0.026	0.026	0.000	0.000	0.000	0.000
207	A	207	ASP	-1	-0.823	-0.906	37.558	-8.599	-8.599	0.000	0.000	0.000	0.000
208	A	208	ILE	0	0.059	0.015	33.944	-0.057	-0.057	0.000	0.000	0.000	0.000
209	A	209	GLU	-1	-0.806	-0.894	31.033	-10.692	-10.692	0.000	0.000	0.000	0.000
210	A	210	ALA	0	-0.063	-0.034	34.488	-0.156	-0.156	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.000	0.003	37.059	-0.019	-0.019	0.000	0.000	0.000	0.000
212	A	212	ALA	0	0.003	0.001	31.354	-0.083	-0.083	0.000	0.000	0.000	0.000
213	A	213	ARG	1	0.926	0.968	32.779	9.263	9.263	0.000	0.000	0.000	0.000
214	A	214	GLU	-1	-0.842	-0.908	34.039	-8.064	-8.064	0.000	0.000	0.000	0.000
215	A	215	LEU	0	-0.023	-0.012	32.321	0.051	0.051	0.000	0.000	0.000	0.000
216	A	216	LEU	0	-0.039	-0.010	28.802	-0.136	-0.136	0.000	0.000	0.000	0.000
217	A	217	ALA	0	0.035	0.024	32.335	-0.096	-0.096	0.000	0.000	0.000	0.000
218	A	218	GLU	-1	-0.860	-0.912	34.939	-8.790	-8.790	0.000	0.000	0.000	0.000
219	A	219	LYS	1	0.783	0.881	31.282	9.228	9.228	0.000	0.000	0.000	0.000
220	A	220	GLN	0	0.016	0.005	25.558	-0.093	-0.093	0.000	0.000	0.000	0.000
221	A	221	PRO	0	0.001	-0.003	29.044	0.050	0.050	0.000	0.000	0.000	0.000
222	A	222	SER	0	0.004	0.010	25.706	0.287	0.287	0.000	0.000	0.000	0.000
223	A	223	LEU	0	-0.049	-0.013	28.206	0.052	0.052	0.000	0.000	0.000	0.000
224	A	224	GLN	0	-0.015	-0.001	25.055	-0.306	-0.306	0.000	0.000	0.000	0.000
225	A	225	PHE	0	0.022	0.003	24.825	-0.149	-0.149	0.000	0.000	0.000	0.000
226	A	226	VAL	0	-0.011	0.009	19.643	-0.433	-0.433	0.000	0.000	0.000	0.000
227	A	227	THR	0	0.025	-0.011	17.465	0.093	0.093	0.000	0.000	0.000	0.000
228	A	228	PRO	0	0.025	-0.013	17.526	-0.584	-0.584	0.000	0.000	0.000	0.000
229	A	229	GLU	-1	-0.912	-0.943	12.691	-23.187	-23.187	0.000	0.000	0.000	0.000
230	A	230	GLN	0	0.033	0.019	12.900	-1.391	-1.391	0.000	0.000	0.000	0.000
231	A	231	LEU	0	0.013	0.006	13.818	-0.887	-0.887	0.000	0.000	0.000	0.000
232	A	232	GLY	0	0.043	0.022	11.686	-0.533	-0.533	0.000	0.000	0.000	0.000
233	A	233	GLY	0	0.012	0.006	9.214	-2.732	-2.732	0.000	0.000	0.000	0.000
234	A	234	ALA	0	-0.001	-0.002	9.377	-2.248	-2.248	0.000	0.000	0.000	0.000
235	A	235	ALA	0	0.034	0.013	11.101	-0.188	-0.188	0.000	0.000	0.000	0.000
237	A	237	PHE	0	-0.014	-0.010	6.630	-3.467	-3.467	0.000	0.000	0.000	0.000
238	A	238	LEU	0	0.031	0.021	8.261	-0.174	-0.174	0.000	0.000	0.000	0.000
239	A	239	SER	0	-0.016	-0.012	7.599	2.018	2.018	0.000	0.000	0.000	0.000
240	A	240	SER	0	-0.093	-0.060	5.800	-2.551	-2.551	0.000	0.000	0.000	0.000
241	A	241	ALA	0	0.060	0.017	7.039	3.665	3.665	0.000	0.000	0.000	0.000
242	A	242	ALA	0	-0.039	-0.009	8.547	2.908	2.908	0.000	0.000	0.000	0.000
243	A	243	ALA	0	-0.013	0.003	10.312	2.439	2.439	0.000	0.000	0.000	0.000
244	A	244	ASP	-1	-0.818	-0.907	12.227	-23.781	-23.781	0.000	0.000	0.000	0.000
245	A	245	GLN	0	-0.056	-0.027	13.970	1.862	1.862	0.000	0.000	0.000	0.000
246	A	246	MET	0	-0.046	0.000	14.904	0.532	0.532	0.000	0.000	0.000	0.000
247	A	247	THR	0	0.080	0.027	16.355	-0.853	-0.853	0.000	0.000	0.000	0.000
248	A	248	GLY	0	-0.008	-0.001	19.129	0.622	0.622	0.000	0.000	0.000	0.000
249	A	249	THR	0	-0.022	-0.008	19.208	0.863	0.863	0.000	0.000	0.000	0.000
250	A	250	THR	0	-0.010	-0.021	20.597	-0.116	-0.116	0.000	0.000	0.000	0.000
251	A	251	LEU	0	0.006	-0.003	14.331	-0.253	-0.253	0.000	0.000	0.000	0.000
252	A	252	SER	0	0.012	0.012	18.714	-0.356	-0.356	0.000	0.000	0.000	0.000
253	A	253	LEU	0	-0.032	0.005	15.570	-0.315	-0.315	0.000	0.000	0.000	0.000
254	A	254	ASP	-1	-0.744	-0.886	20.192	-12.509	-12.509	0.000	0.000	0.000	0.000
255	A	255	GLY	0	0.015	0.010	23.221	0.520	0.520	0.000	0.000	0.000	0.000
256	A	256	GLY	0	0.034	0.010	25.033	0.393	0.393	0.000	0.000	0.000	0.000
257	A	257	TRP	0	-0.042	-0.017	26.981	0.319	0.319	0.000	0.000	0.000	0.000
258	A	258	THR	0	-0.094	-0.088	26.003	0.280	0.280	0.000	0.000	0.000	0.000
259	A	259	ALA	0	-0.052	-0.019	27.679	0.032	0.032	0.000	0.000	0.000	0.000
260	A	260	ARG	0	-0.065	-0.009	29.608	0.282	0.282	0.000	0.000	0.000	0.000

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