FMO DATABASE

FMODB ID: K8K73

Calculation Name: 3QM2-A-Xray547

Preferred Name:

Target Type:

Ligand Name: calcium ion

Ligand 3-letter code: CA

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3QM2

Chain ID: A

ChEMBL ID:

UniProt ID: P55900

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	337
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5113620.792619
FMO2-HF: Nuclear repulsion	4983404.873388
FMO2-HF: Total energy	-130215.919231
FMO2-MP2: Total energy	-130594.823257

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:3:GLN)

Summations of interaction energy for fragment #1(A:3:GLN)

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.
-128.779	-122.403	2.783	-3.238	-5.922	-0.028

Interaction energy analysis for fragmet #1(A:3:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.824 / q_NPA : 0.906

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	5	PHE	0	0.011	0.013	2.553	-13.826	-7.849	2.786	-3.186	-5.577	-0.028
4	A	6	ASN	0	0.002	-0.010	4.588	5.352	5.405	-0.001	-0.010	-0.042	0.000
11	A	13	MET	0	-0.046	-0.008	4.759	-1.072	-0.996	-0.001	-0.004	-0.071	0.000
14	A	16	ALA	0	0.020	0.003	4.099	0.572	0.660	-0.001	-0.009	-0.078	0.000
318	A	343	PRO	0	-0.005	0.003	3.825	1.914	2.096	0.000	-0.029	-0.154	0.000
5	A	7	PHE	0	0.064	0.035	7.914	0.757	0.757	0.000	0.000	0.000	0.000
6	A	8	SER	0	0.039	0.013	10.892	2.649	2.649	0.000	0.000	0.000	0.000
7	A	9	SER	0	0.023	0.022	13.275	0.033	0.033	0.000	0.000	0.000	0.000
8	A	10	GLY	0	-0.021	0.001	15.619	0.896	0.896	0.000	0.000	0.000	0.000
9	A	11	PRO	0	-0.035	-0.025	14.841	0.623	0.623	0.000	0.000	0.000	0.000
10	A	12	ALA	0	0.007	0.034	12.358	-0.846	-0.846	0.000	0.000	0.000	0.000
12	A	14	LEU	0	0.055	0.028	8.825	1.635	1.635	0.000	0.000	0.000	0.000
13	A	15	PRO	0	0.030	0.010	7.676	-2.802	-2.802	0.000	0.000	0.000	0.000
15	A	17	GLU	-1	-0.933	-0.974	6.132	-18.459	-18.459	0.000	0.000	0.000	0.000
16	A	18	VAL	0	0.012	0.015	9.463	1.034	1.034	0.000	0.000	0.000	0.000
17	A	19	LEU	0	-0.019	-0.016	7.039	0.619	0.619	0.000	0.000	0.000	0.000
18	A	20	LYS	1	0.919	0.955	6.802	24.885	24.885	0.000	0.000	0.000	0.000
19	A	21	LEU	0	-0.006	0.001	11.069	0.739	0.739	0.000	0.000	0.000	0.000
20	A	22	ALA	0	0.000	-0.010	13.634	0.740	0.740	0.000	0.000	0.000	0.000
21	A	23	GLN	0	-0.072	-0.017	12.031	0.717	0.717	0.000	0.000	0.000	0.000
22	A	24	GLN	0	-0.058	-0.035	15.290	-0.278	-0.278	0.000	0.000	0.000	0.000
23	A	25	GLU	-2	-1.926	-1.935	18.267	-25.329	-25.329	0.000	0.000	0.000	0.000
24	A	49	VAL	0	0.019	0.000	25.068	0.062	0.062	0.000	0.000	0.000	0.000
25	A	50	ALA	0	-0.012	-0.022	24.582	-0.411	-0.411	0.000	0.000	0.000	0.000
26	A	51	GLU	-1	-0.884	-0.938	26.649	-8.758	-8.758	0.000	0.000	0.000	0.000
27	A	52	GLU	-1	-0.866	-0.927	25.626	-10.294	-10.294	0.000	0.000	0.000	0.000
28	A	53	ALA	0	-0.028	-0.005	23.354	-0.208	-0.208	0.000	0.000	0.000	0.000
29	A	54	GLU	-1	-0.797	-0.887	24.662	-9.165	-9.165	0.000	0.000	0.000	0.000
30	A	55	GLN	0	-0.018	-0.017	27.434	0.119	0.119	0.000	0.000	0.000	0.000
31	A	56	ASP	-1	-0.789	-0.890	22.541	-11.160	-11.160	0.000	0.000	0.000	0.000
32	A	57	PHE	0	-0.010	-0.018	22.441	-0.256	-0.256	0.000	0.000	0.000	0.000
33	A	58	ARG	1	0.782	0.866	24.445	8.657	8.657	0.000	0.000	0.000	0.000
34	A	59	ASP	-1	-0.787	-0.867	25.865	-9.568	-9.568	0.000	0.000	0.000	0.000
35	A	60	LEU	0	-0.107	-0.050	20.173	-0.085	-0.085	0.000	0.000	0.000	0.000
36	A	61	LEU	0	-0.038	-0.027	24.045	-0.214	-0.214	0.000	0.000	0.000	0.000
37	A	62	ASN	0	-0.068	-0.020	26.408	0.432	0.432	0.000	0.000	0.000	0.000
38	A	63	ILE	0	-0.010	0.009	27.595	0.229	0.229	0.000	0.000	0.000	0.000
39	A	64	PRO	0	0.010	0.006	31.211	0.107	0.107	0.000	0.000	0.000	0.000
40	A	65	SER	0	0.013	-0.005	35.042	-0.076	-0.076	0.000	0.000	0.000	0.000
41	A	66	ASN	0	0.015	0.017	37.324	-0.080	-0.080	0.000	0.000	0.000	0.000
42	A	67	TYR	0	-0.026	-0.019	34.023	0.087	0.087	0.000	0.000	0.000	0.000
43	A	68	LYS	1	0.929	0.971	34.985	7.320	7.320	0.000	0.000	0.000	0.000
44	A	69	VAL	0	-0.007	-0.011	28.121	-0.187	-0.187	0.000	0.000	0.000	0.000
45	A	70	LEU	0	0.003	0.014	30.643	0.119	0.119	0.000	0.000	0.000	0.000
46	A	71	PHE	0	-0.005	0.000	23.928	-0.383	-0.383	0.000	0.000	0.000	0.000
47	A	72	CYS	0	-0.002	0.002	27.738	0.282	0.282	0.000	0.000	0.000	0.000
48	A	73	HIS	0	0.048	0.005	26.618	-0.257	-0.257	0.000	0.000	0.000	0.000
49	A	74	GLY	0	-0.004	0.006	26.166	0.262	0.262	0.000	0.000	0.000	0.000
50	A	75	GLY	0	-0.027	-0.004	24.436	-0.361	-0.361	0.000	0.000	0.000	0.000
51	A	76	GLY	0	0.084	0.021	24.729	0.365	0.365	0.000	0.000	0.000	0.000
52	A	77	ARG	1	0.920	0.963	26.581	10.681	10.681	0.000	0.000	0.000	0.000
53	A	78	GLY	0	0.008	0.018	28.820	0.297	0.297	0.000	0.000	0.000	0.000
54	A	79	GLN	0	0.078	0.041	29.853	0.517	0.517	0.000	0.000	0.000	0.000
55	A	80	PHE	0	-0.038	-0.017	28.156	0.131	0.131	0.000	0.000	0.000	0.000
56	A	81	ALA	0	-0.004	0.007	33.319	0.214	0.214	0.000	0.000	0.000	0.000
57	A	82	GLY	0	0.021	0.007	34.573	0.201	0.201	0.000	0.000	0.000	0.000
58	A	83	VAL	0	0.044	0.028	33.658	0.168	0.168	0.000	0.000	0.000	0.000
59	A	84	PRO	0	-0.024	-0.012	36.390	0.195	0.195	0.000	0.000	0.000	0.000
60	A	85	LEU	0	-0.020	-0.021	38.310	0.194	0.194	0.000	0.000	0.000	0.000
61	A	86	ASN	0	0.011	-0.005	37.615	0.265	0.265	0.000	0.000	0.000	0.000
62	A	87	LEU	0	-0.006	0.000	37.604	0.132	0.132	0.000	0.000	0.000	0.000
63	A	88	LEU	0	-0.044	-0.010	41.560	0.104	0.104	0.000	0.000	0.000	0.000
64	A	89	GLY	0	0.056	0.032	44.365	0.108	0.108	0.000	0.000	0.000	0.000
65	A	90	ASP	-1	-0.924	-0.958	47.239	-5.885	-5.885	0.000	0.000	0.000	0.000
66	A	91	LYS	1	0.780	0.903	46.898	6.364	6.364	0.000	0.000	0.000	0.000
67	A	92	THR	0	0.034	0.004	47.449	-0.108	-0.108	0.000	0.000	0.000	0.000
68	A	93	THR	0	-0.034	-0.016	45.661	-0.083	-0.083	0.000	0.000	0.000	0.000
69	A	94	ALA	0	0.052	0.029	41.022	0.010	0.010	0.000	0.000	0.000	0.000
70	A	95	ASP	-1	-0.752	-0.837	41.376	-6.952	-6.952	0.000	0.000	0.000	0.000
71	A	96	TYR	0	-0.013	-0.019	35.429	-0.154	-0.154	0.000	0.000	0.000	0.000
72	A	97	VAL	0	0.013	0.020	34.754	0.100	0.100	0.000	0.000	0.000	0.000
73	A	98	ASP	-1	-0.883	-0.946	34.510	-8.999	-8.999	0.000	0.000	0.000	0.000
74	A	99	ALA	0	0.007	-0.017	31.642	0.119	0.119	0.000	0.000	0.000	0.000
75	A	100	GLY	0	0.037	0.027	29.421	-0.268	-0.268	0.000	0.000	0.000	0.000
76	A	101	TYR	0	-0.019	-0.002	26.795	0.211	0.211	0.000	0.000	0.000	0.000
77	A	102	TRP	0	-0.076	-0.065	23.068	0.243	0.243	0.000	0.000	0.000	0.000
78	A	103	ALA	0	0.025	0.022	28.539	0.245	0.245	0.000	0.000	0.000	0.000
79	A	104	ALA	0	0.044	0.022	31.712	0.284	0.284	0.000	0.000	0.000	0.000
80	A	105	SER	0	-0.102	-0.067	30.092	0.198	0.198	0.000	0.000	0.000	0.000
81	A	106	ALA	0	-0.002	0.006	31.727	0.183	0.183	0.000	0.000	0.000	0.000
82	A	107	ILE	0	0.015	0.009	33.382	0.285	0.285	0.000	0.000	0.000	0.000
83	A	108	LYS	1	0.871	0.930	34.993	8.890	8.890	0.000	0.000	0.000	0.000
84	A	109	GLU	-1	-0.857	-0.941	34.724	-8.164	-8.164	0.000	0.000	0.000	0.000
85	A	110	ALA	0	0.062	0.028	36.830	0.211	0.211	0.000	0.000	0.000	0.000
86	A	111	LYS	1	0.936	0.966	38.933	7.714	7.714	0.000	0.000	0.000	0.000
87	A	112	LYS	1	0.819	0.933	37.843	8.010	8.010	0.000	0.000	0.000	0.000
88	A	113	TYR	0	-0.030	-0.007	38.240	0.138	0.138	0.000	0.000	0.000	0.000
89	A	114	CYS	0	-0.028	0.004	42.040	0.100	0.100	0.000	0.000	0.000	0.000
90	A	115	ALA	0	0.022	0.008	44.393	-0.063	-0.063	0.000	0.000	0.000	0.000
91	A	116	PRO	0	-0.036	-0.025	40.419	0.039	0.039	0.000	0.000	0.000	0.000
92	A	117	GLN	0	-0.035	-0.019	42.605	0.129	0.129	0.000	0.000	0.000	0.000
93	A	118	ILE	0	-0.046	-0.025	39.241	-0.152	-0.152	0.000	0.000	0.000	0.000
94	A	119	ILE	0	0.016	0.019	39.519	0.121	0.121	0.000	0.000	0.000	0.000
95	A	120	ASP	-1	-0.836	-0.919	38.290	-8.351	-8.351	0.000	0.000	0.000	0.000
96	A	121	ALA	0	0.018	0.008	35.857	0.172	0.172	0.000	0.000	0.000	0.000
97	A	122	LYS	1	0.802	0.895	34.153	8.295	8.295	0.000	0.000	0.000	0.000
98	A	123	ILE	0	-0.028	-0.007	35.591	0.303	0.303	0.000	0.000	0.000	0.000
99	A	124	THR	0	-0.042	-0.021	35.439	-0.288	-0.288	0.000	0.000	0.000	0.000
100	A	125	VAL	0	-0.008	-0.007	34.903	0.272	0.272	0.000	0.000	0.000	0.000
101	A	126	ASP	-1	-0.894	-0.947	34.721	-8.991	-8.991	0.000	0.000	0.000	0.000
102	A	127	GLY	0	-0.041	-0.019	35.248	-0.158	-0.158	0.000	0.000	0.000	0.000
103	A	128	LYS	1	0.851	0.932	28.188	10.939	10.939	0.000	0.000	0.000	0.000
104	A	129	ARG	1	0.767	0.850	26.439	11.462	11.462	0.000	0.000	0.000	0.000
105	A	130	ALA	0	0.013	0.005	30.933	-0.320	-0.320	0.000	0.000	0.000	0.000
106	A	131	VAL	0	-0.012	-0.023	31.305	0.083	0.083	0.000	0.000	0.000	0.000
107	A	132	LYS	1	0.901	0.961	34.147	7.513	7.513	0.000	0.000	0.000	0.000
108	A	133	PRO	0	0.043	0.026	36.385	-0.124	-0.124	0.000	0.000	0.000	0.000
109	A	134	MET	0	0.020	0.012	33.384	0.242	0.242	0.000	0.000	0.000	0.000
110	A	135	ARG	1	0.897	0.955	38.217	7.163	7.163	0.000	0.000	0.000	0.000
111	A	136	GLU	-1	-0.965	-0.989	40.870	-7.172	-7.172	0.000	0.000	0.000	0.000
112	A	137	TRP	0	-0.074	-0.039	33.891	0.004	0.004	0.000	0.000	0.000	0.000
113	A	138	GLN	0	-0.054	-0.035	41.413	0.037	0.037	0.000	0.000	0.000	0.000
114	A	139	LEU	0	0.005	0.006	41.064	-0.023	-0.023	0.000	0.000	0.000	0.000
115	A	140	SER	0	-0.053	-0.059	44.706	0.188	0.188	0.000	0.000	0.000	0.000
116	A	141	ASP	-1	-0.879	-0.938	47.077	-6.072	-6.072	0.000	0.000	0.000	0.000
117	A	142	ASN	0	-0.050	-0.038	49.490	0.058	0.058	0.000	0.000	0.000	0.000
118	A	143	ALA	0	-0.018	0.024	43.904	0.001	0.001	0.000	0.000	0.000	0.000
119	A	144	ALA	0	-0.030	-0.017	43.337	0.073	0.073	0.000	0.000	0.000	0.000
120	A	145	TYR	0	-0.014	-0.029	37.827	0.006	0.006	0.000	0.000	0.000	0.000
121	A	146	LEU	0	0.040	0.037	37.292	0.052	0.052	0.000	0.000	0.000	0.000
122	A	147	HIS	0	0.022	0.040	31.821	-0.315	-0.315	0.000	0.000	0.000	0.000
123	A	148	TYR	0	0.050	0.027	30.465	0.114	0.114	0.000	0.000	0.000	0.000
124	A	149	CYS	0	-0.027	-0.002	26.859	-0.272	-0.272	0.000	0.000	0.000	0.000
125	A	150	PRO	0	0.051	0.028	26.101	0.016	0.016	0.000	0.000	0.000	0.000
126	A	151	ASN	0	0.030	0.030	20.565	-0.192	-0.192	0.000	0.000	0.000	0.000
127	A	152	GLU	-1	-0.712	-0.841	23.797	-11.171	-11.171	0.000	0.000	0.000	0.000
128	A	153	THR	0	-0.023	-0.028	19.815	-0.123	-0.123	0.000	0.000	0.000	0.000
129	A	154	ILE	0	-0.093	-0.041	20.730	-0.737	-0.737	0.000	0.000	0.000	0.000
130	A	155	ASP	-1	-0.821	-0.924	23.319	-11.194	-11.194	0.000	0.000	0.000	0.000
131	A	156	GLY	0	0.035	0.012	22.419	0.034	0.034	0.000	0.000	0.000	0.000
132	A	157	ILE	0	-0.030	0.001	23.386	-0.038	-0.038	0.000	0.000	0.000	0.000
133	A	158	ALA	0	-0.008	-0.005	24.275	-0.167	-0.167	0.000	0.000	0.000	0.000
134	A	159	ILE	0	-0.007	-0.010	26.347	0.350	0.350	0.000	0.000	0.000	0.000
135	A	160	ASP	-1	-0.853	-0.933	25.744	-11.439	-11.439	0.000	0.000	0.000	0.000
136	A	161	GLU	-1	-0.887	-0.928	28.422	-8.301	-8.301	0.000	0.000	0.000	0.000
137	A	162	THR	0	-0.022	-0.016	31.543	-0.075	-0.075	0.000	0.000	0.000	0.000
138	A	163	PRO	0	0.006	-0.006	33.006	0.213	0.213	0.000	0.000	0.000	0.000
139	A	164	ASP	-1	-0.876	-0.936	36.227	-7.397	-7.397	0.000	0.000	0.000	0.000
140	A	165	PHE	0	-0.020	-0.001	37.468	0.117	0.117	0.000	0.000	0.000	0.000
141	A	166	GLY	0	0.057	0.036	42.079	0.004	0.004	0.000	0.000	0.000	0.000
142	A	167	PRO	0	-0.037	-0.025	43.844	-0.111	-0.111	0.000	0.000	0.000	0.000
143	A	168	GLU	-1	-0.891	-0.951	44.867	-6.504	-6.504	0.000	0.000	0.000	0.000
144	A	169	VAL	0	-0.033	-0.008	40.682	-0.038	-0.038	0.000	0.000	0.000	0.000
145	A	170	VAL	0	0.009	0.005	39.292	-0.166	-0.166	0.000	0.000	0.000	0.000
146	A	171	VAL	0	0.027	0.021	34.854	-0.095	-0.095	0.000	0.000	0.000	0.000
147	A	172	THR	0	-0.038	-0.041	34.165	-0.114	-0.114	0.000	0.000	0.000	0.000
148	A	173	ALA	0	0.017	-0.002	29.625	-0.025	-0.025	0.000	0.000	0.000	0.000
149	A	174	ASP	-1	-0.818	-0.873	25.852	-11.295	-11.295	0.000	0.000	0.000	0.000
150	A	175	PHE	0	0.062	0.016	24.499	-0.306	-0.306	0.000	0.000	0.000	0.000
151	A	176	SER	0	-0.031	-0.047	22.007	-0.572	-0.572	0.000	0.000	0.000	0.000
152	A	177	SER	0	-0.120	-0.058	19.354	-0.572	-0.572	0.000	0.000	0.000	0.000
153	A	178	THR	0	0.056	0.013	19.183	-0.417	-0.417	0.000	0.000	0.000	0.000
154	A	179	ILE	0	0.049	0.057	20.532	0.028	0.028	0.000	0.000	0.000	0.000
155	A	180	LEU	0	0.005	0.005	18.710	-0.735	-0.735	0.000	0.000	0.000	0.000
156	A	181	SER	0	-0.062	-0.027	18.043	-0.454	-0.454	0.000	0.000	0.000	0.000
157	A	182	ALA	0	0.034	-0.001	19.050	-0.279	-0.279	0.000	0.000	0.000	0.000
158	A	183	PRO	0	-0.039	-0.028	22.261	0.092	0.092	0.000	0.000	0.000	0.000
159	A	184	LEU	0	0.019	0.018	25.430	0.004	0.004	0.000	0.000	0.000	0.000
160	A	185	ASP	-1	-0.793	-0.859	28.009	-8.231	-8.231	0.000	0.000	0.000	0.000
161	A	186	VAL	0	0.013	-0.014	29.752	0.117	0.117	0.000	0.000	0.000	0.000
162	A	187	SER	0	-0.064	-0.051	32.193	0.196	0.196	0.000	0.000	0.000	0.000
163	A	188	ARG	1	0.787	0.892	34.655	8.038	8.038	0.000	0.000	0.000	0.000
164	A	189	TYR	0	-0.025	-0.023	31.191	-0.026	-0.026	0.000	0.000	0.000	0.000
165	A	190	GLY	0	0.016	0.010	35.473	0.149	0.149	0.000	0.000	0.000	0.000
166	A	191	VAL	0	0.000	-0.013	32.488	-0.012	-0.012	0.000	0.000	0.000	0.000
167	A	192	ILE	0	-0.011	0.012	27.756	-0.131	-0.131	0.000	0.000	0.000	0.000
168	A	193	TYR	0	-0.023	-0.035	27.618	-0.073	-0.073	0.000	0.000	0.000	0.000
169	A	194	ALA	0	0.008	-0.006	22.600	-0.260	-0.260	0.000	0.000	0.000	0.000
170	A	195	GLY	0	-0.016	-0.005	22.807	0.120	0.120	0.000	0.000	0.000	0.000
171	A	196	ALA	0	0.034	0.019	19.276	-0.424	-0.424	0.000	0.000	0.000	0.000
172	A	197	GLN	0	-0.011	-0.009	17.060	-0.628	-0.628	0.000	0.000	0.000	0.000
173	A	198	LYS	1	0.871	0.941	16.274	13.063	13.063	0.000	0.000	0.000	0.000
174	A	199	ASN	0	0.000	-0.008	14.916	-1.875	-1.875	0.000	0.000	0.000	0.000
175	A	200	ILE	0	-0.003	0.014	15.482	-0.159	-0.159	0.000	0.000	0.000	0.000
176	A	201	GLY	0	0.058	0.024	13.370	-0.865	-0.865	0.000	0.000	0.000	0.000
177	A	202	PRO	0	-0.033	-0.019	14.145	-0.058	-0.058	0.000	0.000	0.000	0.000
178	A	203	ALA	0	-0.006	-0.014	16.803	0.543	0.543	0.000	0.000	0.000	0.000
179	A	204	GLY	0	-0.021	-0.015	19.074	0.201	0.201	0.000	0.000	0.000	0.000
180	A	205	LEU	0	-0.005	0.021	21.757	0.463	0.463	0.000	0.000	0.000	0.000
181	A	206	THR	0	-0.039	-0.041	22.796	-0.498	-0.498	0.000	0.000	0.000	0.000
182	A	207	LEU	0	0.013	0.017	22.563	0.197	0.197	0.000	0.000	0.000	0.000
183	A	208	VAL	0	-0.010	-0.014	26.317	-0.092	-0.092	0.000	0.000	0.000	0.000
184	A	209	ILE	0	-0.012	0.004	27.261	0.041	0.041	0.000	0.000	0.000	0.000
185	A	210	VAL	0	0.012	0.000	31.322	0.019	0.019	0.000	0.000	0.000	0.000
186	A	211	ARG	1	0.839	0.897	35.111	7.280	7.280	0.000	0.000	0.000	0.000
187	A	212	GLU	-1	-0.841	-0.938	37.990	-7.054	-7.054	0.000	0.000	0.000	0.000
188	A	213	ASP	-1	-0.840	-0.886	40.455	-6.921	-6.921	0.000	0.000	0.000	0.000
189	A	214	LEU	0	-0.073	-0.028	38.745	0.103	0.103	0.000	0.000	0.000	0.000
190	A	215	LEU	0	-0.013	0.000	38.388	-0.081	-0.081	0.000	0.000	0.000	0.000
191	A	216	GLY	0	-0.008	-0.013	42.256	0.136	0.136	0.000	0.000	0.000	0.000
192	A	217	LYS	1	0.862	0.934	43.196	6.955	6.955	0.000	0.000	0.000	0.000
193	A	218	ALA	0	-0.005	0.007	42.025	-0.029	-0.029	0.000	0.000	0.000	0.000
194	A	219	HIS	0	0.016	0.015	43.636	0.040	0.040	0.000	0.000	0.000	0.000
195	A	220	GLU	-1	-0.867	-0.937	44.942	-6.273	-6.273	0.000	0.000	0.000	0.000
196	A	221	SER	0	-0.112	-0.060	45.842	0.061	0.061	0.000	0.000	0.000	0.000
197	A	222	CYS	0	-0.025	-0.001	40.038	-0.205	-0.205	0.000	0.000	0.000	0.000
198	A	223	PRO	0	-0.023	-0.010	38.218	0.047	0.047	0.000	0.000	0.000	0.000
199	A	224	SER	0	0.071	0.019	39.183	-0.104	-0.104	0.000	0.000	0.000	0.000
200	A	225	ILE	0	-0.019	-0.009	34.028	-0.054	-0.054	0.000	0.000	0.000	0.000
201	A	226	LEU	0	-0.062	-0.037	33.478	-0.297	-0.297	0.000	0.000	0.000	0.000
202	A	227	ASP	-1	-0.783	-0.873	36.153	-7.196	-7.196	0.000	0.000	0.000	0.000
203	A	228	TYR	0	-0.016	-0.053	33.875	-0.065	-0.065	0.000	0.000	0.000	0.000
204	A	229	THR	0	0.025	0.012	37.569	-0.025	-0.025	0.000	0.000	0.000	0.000
205	A	230	VAL	0	-0.050	-0.011	39.758	0.061	0.061	0.000	0.000	0.000	0.000
206	A	231	LEU	0	-0.021	-0.014	33.589	-0.056	-0.056	0.000	0.000	0.000	0.000
207	A	232	ASN	0	-0.056	-0.048	36.759	-0.222	-0.222	0.000	0.000	0.000	0.000
208	A	233	ASP	-1	-0.855	-0.927	37.661	-7.090	-7.090	0.000	0.000	0.000	0.000
209	A	234	ASN	0	-0.045	-0.012	40.570	0.269	0.269	0.000	0.000	0.000	0.000
210	A	235	ASP	-1	-0.820	-0.898	35.893	-7.973	-7.973	0.000	0.000	0.000	0.000
211	A	236	SER	0	-0.048	-0.019	38.137	-0.067	-0.067	0.000	0.000	0.000	0.000
212	A	237	MET	0	-0.089	-0.039	38.982	0.200	0.200	0.000	0.000	0.000	0.000
213	A	238	PHE	0	-0.088	-0.036	39.175	0.124	0.124	0.000	0.000	0.000	0.000
214	A	239	ASN	0	-0.006	0.003	35.579	-0.166	-0.166	0.000	0.000	0.000	0.000
215	A	240	THR	0	-0.012	-0.032	32.236	-0.040	-0.040	0.000	0.000	0.000	0.000
216	A	241	PRO	0	-0.046	-0.011	30.926	-0.110	-0.110	0.000	0.000	0.000	0.000
217	A	242	PRO	0	0.056	0.031	27.045	-0.265	-0.265	0.000	0.000	0.000	0.000
218	A	243	THR	0	-0.019	-0.018	23.840	0.030	0.030	0.000	0.000	0.000	0.000
219	A	244	PHE	0	0.048	0.014	17.505	-0.111	-0.111	0.000	0.000	0.000	0.000
220	A	245	ALA	0	0.030	0.019	19.432	-0.597	-0.597	0.000	0.000	0.000	0.000
221	A	246	TRP	0	0.039	0.014	20.134	-0.513	-0.513	0.000	0.000	0.000	0.000
222	A	247	TYR	0	0.052	0.030	18.583	-0.216	-0.216	0.000	0.000	0.000	0.000
223	A	248	LEU	0	0.022	0.011	14.919	-0.316	-0.316	0.000	0.000	0.000	0.000
224	A	249	SER	0	-0.010	-0.020	16.702	-0.585	-0.585	0.000	0.000	0.000	0.000
225	A	250	GLY	0	0.036	0.025	18.770	-0.022	-0.022	0.000	0.000	0.000	0.000
226	A	251	LEU	0	-0.017	-0.001	15.472	-0.037	-0.037	0.000	0.000	0.000	0.000
227	A	252	VAL	0	-0.029	-0.015	13.556	-0.474	-0.474	0.000	0.000	0.000	0.000
228	A	253	PHE	0	0.003	-0.006	15.612	-0.154	-0.154	0.000	0.000	0.000	0.000
229	A	254	LYS	1	0.862	0.906	18.360	11.498	11.498	0.000	0.000	0.000	0.000
230	A	255	TRP	0	0.000	0.000	9.814	-0.048	-0.048	0.000	0.000	0.000	0.000
231	A	256	LEU	0	0.013	-0.007	14.792	-0.110	-0.110	0.000	0.000	0.000	0.000
232	A	257	LYS	1	0.761	0.852	16.478	10.922	10.922	0.000	0.000	0.000	0.000
233	A	258	ALA	0	-0.026	-0.003	16.073	0.309	0.309	0.000	0.000	0.000	0.000
234	A	259	GLN	0	-0.062	-0.024	12.950	-0.442	-0.442	0.000	0.000	0.000	0.000
235	A	260	GLY	0	-0.015	-0.002	16.277	0.106	0.106	0.000	0.000	0.000	0.000
236	A	261	GLY	0	0.001	-0.001	18.892	0.484	0.484	0.000	0.000	0.000	0.000
237	A	262	VAL	0	0.020	0.006	19.176	-0.459	-0.459	0.000	0.000	0.000	0.000
238	A	263	ALA	0	-0.001	0.006	20.581	-0.195	-0.195	0.000	0.000	0.000	0.000
239	A	264	ALA	0	-0.028	-0.005	18.048	-0.006	-0.006	0.000	0.000	0.000	0.000
240	A	265	MET	0	0.012	0.008	11.923	-0.353	-0.353	0.000	0.000	0.000	0.000
241	A	266	HIS	0	0.024	0.012	16.764	-0.568	-0.568	0.000	0.000	0.000	0.000
242	A	267	LYS	1	0.932	0.973	19.142	12.165	12.165	0.000	0.000	0.000	0.000
243	A	268	ILE	0	0.056	0.025	12.429	-0.227	-0.227	0.000	0.000	0.000	0.000
244	A	269	ASN	0	-0.020	-0.019	14.447	-1.810	-1.810	0.000	0.000	0.000	0.000
245	A	270	GLN	0	-0.006	0.002	16.143	-0.198	-0.198	0.000	0.000	0.000	0.000
246	A	271	GLN	0	0.000	-0.004	16.380	-0.581	-0.581	0.000	0.000	0.000	0.000
247	A	272	LYS	1	0.774	0.892	11.077	20.639	20.639	0.000	0.000	0.000	0.000
248	A	273	ALA	0	0.023	0.008	14.957	-0.443	-0.443	0.000	0.000	0.000	0.000
249	A	274	GLU	-1	-0.894	-0.933	18.058	-13.261	-13.261	0.000	0.000	0.000	0.000
250	A	275	LEU	0	-0.028	-0.005	13.150	0.205	0.205	0.000	0.000	0.000	0.000
251	A	276	LEU	0	0.015	-0.003	14.600	-0.146	-0.146	0.000	0.000	0.000	0.000
252	A	277	TYR	0	-0.050	-0.052	17.315	0.382	0.382	0.000	0.000	0.000	0.000
253	A	278	GLY	0	0.019	0.021	20.886	0.462	0.462	0.000	0.000	0.000	0.000
254	A	279	VAL	0	-0.030	-0.025	16.906	0.291	0.291	0.000	0.000	0.000	0.000
255	A	280	ILE	0	-0.051	-0.021	18.886	0.205	0.205	0.000	0.000	0.000	0.000
256	A	281	ASP	-1	-0.802	-0.876	21.883	-11.990	-11.990	0.000	0.000	0.000	0.000
257	A	282	ASN	0	-0.078	-0.026	23.342	0.931	0.931	0.000	0.000	0.000	0.000
258	A	283	SER	0	-0.044	-0.037	22.189	0.166	0.166	0.000	0.000	0.000	0.000
259	A	284	ASP	-1	-0.837	-0.903	24.341	-10.525	-10.525	0.000	0.000	0.000	0.000
260	A	285	PHE	0	-0.030	-0.007	20.677	0.120	0.120	0.000	0.000	0.000	0.000
261	A	286	TYR	0	-0.029	-0.036	17.881	-0.409	-0.409	0.000	0.000	0.000	0.000
262	A	287	ARG	1	0.875	0.920	23.109	11.659	11.659	0.000	0.000	0.000	0.000
263	A	288	ASN	0	0.033	0.007	23.275	0.116	0.116	0.000	0.000	0.000	0.000
264	A	289	ASP	-1	-0.793	-0.862	25.375	-10.974	-10.974	0.000	0.000	0.000	0.000
265	A	290	VAL	0	-0.012	0.013	25.567	0.400	0.400	0.000	0.000	0.000	0.000
266	A	291	ALA	0	0.036	0.010	28.147	-0.139	-0.139	0.000	0.000	0.000	0.000
267	A	292	GLN	0	0.037	0.007	25.494	-0.330	-0.330	0.000	0.000	0.000	0.000
268	A	293	ALA	0	-0.010	-0.009	28.022	-0.227	-0.227	0.000	0.000	0.000	0.000
269	A	294	ASN	0	0.001	0.004	28.484	0.246	0.246	0.000	0.000	0.000	0.000
270	A	295	ARG	1	0.751	0.844	23.760	12.152	12.152	0.000	0.000	0.000	0.000
271	A	296	SER	0	-0.003	-0.014	20.709	-0.393	-0.393	0.000	0.000	0.000	0.000
272	A	297	ARG	1	0.905	0.936	19.206	11.812	11.812	0.000	0.000	0.000	0.000
273	A	298	MET	0	-0.047	0.005	15.693	-0.803	-0.803	0.000	0.000	0.000	0.000
274	A	299	ASN	0	-0.045	-0.055	15.910	-0.437	-0.437	0.000	0.000	0.000	0.000
275	A	300	VAL	0	0.078	0.044	17.228	0.873	0.873	0.000	0.000	0.000	0.000
276	A	301	PRO	0	-0.015	-0.002	18.476	-0.843	-0.843	0.000	0.000	0.000	0.000
277	A	302	PHE	0	-0.012	-0.014	16.545	0.304	0.304	0.000	0.000	0.000	0.000
278	A	303	GLN	0	0.000	0.000	21.862	-0.545	-0.545	0.000	0.000	0.000	0.000
279	A	304	LEU	0	0.016	0.009	20.164	-0.350	-0.350	0.000	0.000	0.000	0.000
280	A	305	ALA	0	-0.033	-0.015	24.170	0.472	0.472	0.000	0.000	0.000	0.000
281	A	306	ASP	-1	-0.816	-0.879	26.308	-11.123	-11.123	0.000	0.000	0.000	0.000
282	A	307	ASN	0	-0.007	-0.008	25.351	-0.287	-0.287	0.000	0.000	0.000	0.000
283	A	308	THR	0	-0.102	-0.077	26.015	-0.245	-0.245	0.000	0.000	0.000	0.000
284	A	309	LEU	0	0.001	0.006	22.433	-0.375	-0.375	0.000	0.000	0.000	0.000
285	A	310	ASP	-1	-0.828	-0.940	21.480	-14.828	-14.828	0.000	0.000	0.000	0.000
286	A	311	LYS	1	0.869	0.927	20.312	12.263	12.263	0.000	0.000	0.000	0.000
287	A	312	VAL	0	0.103	0.055	19.052	-0.855	-0.855	0.000	0.000	0.000	0.000
288	A	313	PHE	0	0.054	0.027	15.493	-1.383	-1.383	0.000	0.000	0.000	0.000
289	A	314	LEU	0	-0.014	0.002	15.411	-1.652	-1.652	0.000	0.000	0.000	0.000
290	A	315	GLU	-1	-0.968	-0.984	14.750	-17.688	-17.688	0.000	0.000	0.000	0.000
291	A	316	GLU	-1	-0.777	-0.874	13.726	-20.359	-20.359	0.000	0.000	0.000	0.000
292	A	317	SER	0	-0.033	-0.030	11.173	-2.461	-2.461	0.000	0.000	0.000	0.000
293	A	318	PHE	0	-0.042	-0.020	9.900	-3.948	-3.948	0.000	0.000	0.000	0.000
294	A	319	ALA	0	-0.019	-0.015	9.481	-3.089	-3.089	0.000	0.000	0.000	0.000
295	A	320	ALA	0	-0.014	0.004	7.605	-2.218	-2.218	0.000	0.000	0.000	0.000
296	A	321	GLY	0	-0.061	-0.020	5.301	-8.387	-8.387	0.000	0.000	0.000	0.000
297	A	322	LEU	0	-0.021	-0.014	6.054	-5.602	-5.602	0.000	0.000	0.000	0.000
298	A	323	HIS	0	0.048	0.005	8.033	3.771	3.771	0.000	0.000	0.000	0.000
299	A	324	ALA	0	-0.046	-0.039	10.018	0.580	0.580	0.000	0.000	0.000	0.000
300	A	325	LEU	0	0.061	0.045	11.604	0.998	0.998	0.000	0.000	0.000	0.000
301	A	326	LYS	1	0.957	1.001	14.444	15.956	15.956	0.000	0.000	0.000	0.000
302	A	327	GLY	0	0.048	0.035	18.060	0.043	0.043	0.000	0.000	0.000	0.000
303	A	328	HIS	0	0.006	-0.017	21.021	0.125	0.125	0.000	0.000	0.000	0.000
304	A	329	ARG	1	0.911	0.940	23.296	11.493	11.493	0.000	0.000	0.000	0.000
305	A	330	VAL	0	-0.029	-0.008	26.039	0.267	0.267	0.000	0.000	0.000	0.000
306	A	331	VAL	0	0.024	0.018	25.243	0.277	0.277	0.000	0.000	0.000	0.000
307	A	332	GLY	0	-0.002	0.008	25.021	0.151	0.151	0.000	0.000	0.000	0.000
308	A	333	GLY	0	0.079	0.047	23.076	-0.172	-0.172	0.000	0.000	0.000	0.000
309	A	334	MET	0	-0.052	-0.003	17.759	-0.834	-0.834	0.000	0.000	0.000	0.000
310	A	335	ARG	1	0.832	0.895	17.536	17.086	17.086	0.000	0.000	0.000	0.000
311	A	336	ALA	0	0.022	0.029	13.189	-1.079	-1.079	0.000	0.000	0.000	0.000
312	A	337	SER	0	-0.053	-0.024	13.243	1.839	1.839	0.000	0.000	0.000	0.000
313	A	338	ILE	0	-0.011	-0.017	11.437	-2.237	-2.237	0.000	0.000	0.000	0.000
314	A	339	TYR	0	-0.005	-0.026	11.995	0.917	0.917	0.000	0.000	0.000	0.000
315	A	340	ASN	0	0.045	0.001	11.447	-1.456	-1.456	0.000	0.000	0.000	0.000
316	A	341	ALA	0	-0.006	0.002	8.588	-0.421	-0.421	0.000	0.000	0.000	0.000
317	A	342	MET	0	-0.041	0.005	6.943	-4.485	-4.485	0.000	0.000	0.000	0.000
319	A	344	ILE	0	0.066	0.020	7.165	-1.022	-1.022	0.000	0.000	0.000	0.000
320	A	345	GLU	-1	-0.872	-0.949	6.030	-27.384	-27.384	0.000	0.000	0.000	0.000
321	A	346	GLY	0	0.001	-0.001	6.103	-3.582	-3.582	0.000	0.000	0.000	0.000
322	A	347	VAL	0	-0.010	-0.014	6.828	0.374	0.374	0.000	0.000	0.000	0.000
323	A	348	LYS	1	0.933	0.994	9.341	26.033	26.033	0.000	0.000	0.000	0.000
324	A	349	ALA	0	-0.019	-0.003	5.941	0.485	0.485	0.000	0.000	0.000	0.000
325	A	350	LEU	0	-0.005	-0.005	7.880	0.946	0.946	0.000	0.000	0.000	0.000
326	A	351	THR	0	0.019	-0.014	10.625	1.813	1.813	0.000	0.000	0.000	0.000
327	A	352	ASP	-1	-0.882	-0.954	10.251	-24.410	-24.410	0.000	0.000	0.000	0.000
328	A	353	PHE	0	-0.042	-0.020	9.932	1.023	1.023	0.000	0.000	0.000	0.000
329	A	354	MET	0	-0.038	-0.009	11.856	1.222	1.222	0.000	0.000	0.000	0.000
330	A	355	ILE	0	0.054	0.045	15.234	1.349	1.349	0.000	0.000	0.000	0.000
331	A	356	ASP	-1	-0.827	-0.913	14.128	-18.719	-18.719	0.000	0.000	0.000	0.000
332	A	357	PHE	0	-0.027	-0.007	15.382	0.931	0.931	0.000	0.000	0.000	0.000
333	A	358	GLU	-1	-0.819	-0.885	17.048	-13.518	-13.518	0.000	0.000	0.000	0.000
334	A	359	ARG	1	0.868	0.942	18.564	16.579	16.579	0.000	0.000	0.000	0.000
335	A	360	ARG	1	0.704	0.816	14.859	19.975	19.975	0.000	0.000	0.000	0.000
336	A	361	HIS	1	0.742	0.850	18.721	16.064	16.064	0.000	0.000	0.000	0.000
337	A	362	GLY	-1	-0.873	-0.901	22.803	-11.766	-11.766	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:GLN)