FMO DATABASE

FMODB ID: QMYLY

Calculation Name: 3DSS-B-Xray547

Preferred Name:

Target Type:

Ligand Name: calcium ion | zinc ion

Ligand 3-letter code: CA | ZN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3DSS

Chain ID: B

ChEMBL ID:

UniProt ID: Q08602

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	327
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5158923.922094
FMO2-HF: Nuclear repulsion	5028552.747064
FMO2-HF: Total energy	-130371.17503
FMO2-MP2: Total energy	-130742.918801

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:5:GLN)

Summations of interaction energy for fragment #1(A:5: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.
-289.345	-281.327	0.577	-4.294	-4.299	-0.045

Interaction energy analysis for fragmet #1(A:5:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.842 / q_NPA : 0.920

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	7	ASP	-1	-0.701	-0.822	3.204	-52.650	-50.231	0.017	-1.203	-1.233	-0.005
220	A	224	LEU	0	-0.045	-0.012	2.642	-10.643	-9.346	0.279	-0.646	-0.929	-0.010
221	A	225	PRO	0	-0.034	-0.031	4.654	5.717	5.820	-0.001	-0.011	-0.091	0.000
230	A	234	GLU	-1	-0.909	-0.961	2.639	-85.671	-81.515	0.283	-2.433	-2.006	-0.030
231	A	235	LYS	1	0.888	0.965	4.942	35.169	35.212	-0.001	-0.001	-0.040	0.000
4	A	8	VAL	0	0.001	-0.003	5.768	2.941	2.941	0.000	0.000	0.000	0.000
5	A	9	THR	0	-0.046	-0.027	9.613	-0.259	-0.259	0.000	0.000	0.000	0.000
6	A	10	ILE	0	0.026	0.023	11.431	1.087	1.087	0.000	0.000	0.000	0.000
7	A	11	LYS	1	0.919	0.965	14.307	16.078	16.078	0.000	0.000	0.000	0.000
8	A	12	SER	0	-0.005	-0.024	17.434	0.024	0.024	0.000	0.000	0.000	0.000
9	A	13	ASP	-1	-0.918	-0.960	20.175	-13.808	-13.808	0.000	0.000	0.000	0.000
10	A	14	ALA	0	-0.031	-0.002	18.905	0.228	0.228	0.000	0.000	0.000	0.000
11	A	15	PRO	0	0.001	0.010	20.885	0.067	0.067	0.000	0.000	0.000	0.000
12	A	16	ASP	-1	-0.905	-0.953	21.483	-13.087	-13.087	0.000	0.000	0.000	0.000
13	A	17	THR	0	-0.026	-0.011	23.230	0.226	0.226	0.000	0.000	0.000	0.000
14	A	18	LEU	0	0.015	0.013	25.480	-0.327	-0.327	0.000	0.000	0.000	0.000
15	A	19	LEU	0	-0.023	-0.004	26.957	0.567	0.567	0.000	0.000	0.000	0.000
16	A	20	LEU	0	0.016	-0.001	29.110	0.035	0.035	0.000	0.000	0.000	0.000
17	A	21	GLU	-1	-0.867	-0.942	30.785	-9.059	-9.059	0.000	0.000	0.000	0.000
18	A	22	LYS	1	0.824	0.925	30.523	10.039	10.039	0.000	0.000	0.000	0.000
19	A	23	HIS	0	0.025	0.008	25.874	0.140	0.140	0.000	0.000	0.000	0.000
20	A	24	ALA	0	0.009	-0.008	30.066	0.040	0.040	0.000	0.000	0.000	0.000
21	A	25	ASP	-1	-0.843	-0.913	33.460	-8.514	-8.514	0.000	0.000	0.000	0.000
22	A	26	TYR	0	-0.035	-0.003	27.857	0.146	0.146	0.000	0.000	0.000	0.000
23	A	27	ILE	0	-0.035	-0.028	28.739	0.063	0.063	0.000	0.000	0.000	0.000
24	A	28	ALA	0	-0.015	-0.011	32.711	0.177	0.177	0.000	0.000	0.000	0.000
25	A	29	SER	0	-0.039	-0.008	35.381	0.353	0.353	0.000	0.000	0.000	0.000
26	A	30	TYR	0	0.009	0.012	29.421	0.075	0.075	0.000	0.000	0.000	0.000
27	A	31	GLY	0	-0.033	-0.014	34.251	0.195	0.195	0.000	0.000	0.000	0.000
28	A	32	SER	0	-0.065	-0.047	36.182	0.228	0.228	0.000	0.000	0.000	0.000
29	A	33	LYS	1	0.894	0.941	34.013	9.032	9.032	0.000	0.000	0.000	0.000
30	A	34	LYS	1	0.879	0.960	31.232	9.949	9.949	0.000	0.000	0.000	0.000
31	A	35	ASP	-1	-0.843	-0.913	37.644	-7.528	-7.528	0.000	0.000	0.000	0.000
32	A	36	ASP	-1	-0.928	-0.968	38.532	-8.165	-8.165	0.000	0.000	0.000	0.000
33	A	37	TYR	0	-0.008	-0.018	38.542	-0.267	-0.267	0.000	0.000	0.000	0.000
34	A	38	GLU	-1	-0.854	-0.935	35.152	-9.120	-9.120	0.000	0.000	0.000	0.000
35	A	39	TYR	0	-0.047	-0.041	33.602	-0.520	-0.520	0.000	0.000	0.000	0.000
36	A	40	CYS	0	0.012	0.013	33.805	-0.296	-0.296	0.000	0.000	0.000	0.000
37	A	41	MET	0	0.018	0.019	30.710	0.022	0.022	0.000	0.000	0.000	0.000
38	A	42	SER	0	-0.026	-0.010	30.045	-0.247	-0.247	0.000	0.000	0.000	0.000
39	A	43	GLU	-1	-0.881	-0.932	31.401	-8.478	-8.478	0.000	0.000	0.000	0.000
40	A	44	TYR	0	-0.004	-0.007	26.596	0.101	0.101	0.000	0.000	0.000	0.000
41	A	45	LEU	0	-0.007	0.003	27.242	-0.117	-0.117	0.000	0.000	0.000	0.000
42	A	46	ARG	1	0.867	0.934	31.372	9.327	9.327	0.000	0.000	0.000	0.000
43	A	47	MET	0	0.006	0.014	33.807	-0.047	-0.047	0.000	0.000	0.000	0.000
44	A	48	SER	0	-0.020	-0.025	28.988	0.014	0.014	0.000	0.000	0.000	0.000
45	A	49	GLY	0	-0.003	0.005	29.870	-0.191	-0.191	0.000	0.000	0.000	0.000
46	A	50	VAL	0	-0.010	-0.005	30.877	-0.018	-0.018	0.000	0.000	0.000	0.000
47	A	51	TYR	0	-0.004	-0.010	27.949	-0.029	-0.029	0.000	0.000	0.000	0.000
48	A	52	TRP	0	0.021	0.012	26.426	-0.056	-0.056	0.000	0.000	0.000	0.000
49	A	53	GLY	0	0.044	0.025	29.383	-0.067	-0.067	0.000	0.000	0.000	0.000
50	A	54	LEU	0	-0.005	-0.014	31.746	0.148	0.148	0.000	0.000	0.000	0.000
51	A	55	THR	0	0.002	-0.015	29.359	0.203	0.203	0.000	0.000	0.000	0.000
52	A	56	VAL	0	0.000	0.002	27.476	0.024	0.024	0.000	0.000	0.000	0.000
53	A	57	MET	0	0.001	0.015	29.977	0.010	0.010	0.000	0.000	0.000	0.000
54	A	58	ASP	-1	-0.869	-0.937	33.460	-8.571	-8.571	0.000	0.000	0.000	0.000
55	A	59	LEU	0	-0.032	-0.013	27.814	0.110	0.110	0.000	0.000	0.000	0.000
56	A	60	MET	0	-0.005	0.012	30.428	-0.112	-0.112	0.000	0.000	0.000	0.000
57	A	61	GLY	0	-0.001	0.013	32.734	0.218	0.218	0.000	0.000	0.000	0.000
58	A	62	GLN	0	-0.034	-0.051	35.490	0.367	0.367	0.000	0.000	0.000	0.000
59	A	63	LEU	0	0.022	0.018	36.604	0.103	0.103	0.000	0.000	0.000	0.000
60	A	64	HIS	0	-0.025	-0.015	38.187	0.041	0.041	0.000	0.000	0.000	0.000
61	A	65	ARG	1	0.784	0.881	37.550	8.590	8.590	0.000	0.000	0.000	0.000
62	A	66	MET	0	-0.009	0.025	35.427	-0.026	-0.026	0.000	0.000	0.000	0.000
63	A	67	ASN	0	-0.007	-0.018	40.008	0.262	0.262	0.000	0.000	0.000	0.000
64	A	68	LYS	1	0.911	0.962	42.438	7.140	7.140	0.000	0.000	0.000	0.000
65	A	69	GLU	-1	-0.946	-0.975	43.428	-6.481	-6.481	0.000	0.000	0.000	0.000
66	A	70	GLU	-1	-0.874	-0.928	43.293	-7.369	-7.369	0.000	0.000	0.000	0.000
67	A	71	ILE	0	0.043	0.023	38.392	-0.065	-0.065	0.000	0.000	0.000	0.000
68	A	72	LEU	0	-0.046	-0.018	42.006	-0.055	-0.055	0.000	0.000	0.000	0.000
69	A	73	VAL	0	-0.024	-0.013	44.342	0.054	0.054	0.000	0.000	0.000	0.000
70	A	74	PHE	0	0.019	0.011	37.655	0.018	0.018	0.000	0.000	0.000	0.000
71	A	75	ILE	0	0.040	0.015	39.028	-0.014	-0.014	0.000	0.000	0.000	0.000
72	A	76	LYS	1	0.836	0.911	42.033	6.658	6.658	0.000	0.000	0.000	0.000
73	A	77	SER	0	-0.088	-0.056	44.378	0.076	0.076	0.000	0.000	0.000	0.000
74	A	78	CYS	0	0.011	0.011	40.386	-0.041	-0.041	0.000	0.000	0.000	0.000
75	A	79	GLN	0	-0.066	-0.023	41.884	-0.018	-0.018	0.000	0.000	0.000	0.000
76	A	80	HIS	0	0.029	0.014	41.764	0.316	0.316	0.000	0.000	0.000	0.000
77	A	81	GLU	-1	-0.967	-0.987	45.251	-6.506	-6.506	0.000	0.000	0.000	0.000
78	A	82	CYS	0	-0.052	-0.035	43.801	0.063	0.063	0.000	0.000	0.000	0.000
79	A	83	GLY	0	-0.004	-0.002	44.716	-0.041	-0.041	0.000	0.000	0.000	0.000
80	A	84	GLY	0	0.034	0.022	40.552	-0.095	-0.095	0.000	0.000	0.000	0.000
81	A	85	VAL	0	-0.030	-0.034	38.382	0.201	0.201	0.000	0.000	0.000	0.000
82	A	86	SER	0	-0.017	-0.007	37.720	-0.199	-0.199	0.000	0.000	0.000	0.000
83	A	87	ALA	0	-0.019	0.000	34.212	-0.025	-0.025	0.000	0.000	0.000	0.000
84	A	88	SER	0	0.082	0.017	35.781	0.006	0.006	0.000	0.000	0.000	0.000
85	A	89	ILE	0	0.042	0.031	38.824	0.060	0.060	0.000	0.000	0.000	0.000
86	A	90	GLY	0	-0.027	-0.013	42.275	-0.022	-0.022	0.000	0.000	0.000	0.000
87	A	91	HIS	0	-0.090	-0.043	36.295	-0.224	-0.224	0.000	0.000	0.000	0.000
88	A	92	ASP	-1	-0.850	-0.937	38.215	-7.955	-7.955	0.000	0.000	0.000	0.000
89	A	93	PRO	0	-0.082	-0.042	37.871	-0.218	-0.218	0.000	0.000	0.000	0.000
90	A	94	HIS	0	0.056	0.026	30.747	-0.075	-0.075	0.000	0.000	0.000	0.000
91	A	95	LEU	0	0.013	0.016	32.965	0.072	0.072	0.000	0.000	0.000	0.000
92	A	96	LEU	0	0.003	0.005	27.590	-0.071	-0.071	0.000	0.000	0.000	0.000
93	A	97	TYR	0	0.006	0.009	30.589	-0.162	-0.162	0.000	0.000	0.000	0.000
94	A	98	THR	0	0.009	-0.005	34.153	0.309	0.309	0.000	0.000	0.000	0.000
95	A	99	LEU	0	0.014	0.023	30.104	0.184	0.184	0.000	0.000	0.000	0.000
96	A	100	SER	0	-0.008	-0.006	31.569	-0.009	-0.009	0.000	0.000	0.000	0.000
97	A	101	ALA	0	0.030	0.008	33.375	0.107	0.107	0.000	0.000	0.000	0.000
98	A	102	VAL	0	0.010	0.008	36.901	0.198	0.198	0.000	0.000	0.000	0.000
99	A	103	GLN	0	0.021	0.016	29.806	0.119	0.119	0.000	0.000	0.000	0.000
100	A	104	ILE	0	0.009	0.016	35.051	0.141	0.141	0.000	0.000	0.000	0.000
101	A	105	LEU	0	-0.041	-0.025	37.025	0.192	0.192	0.000	0.000	0.000	0.000
102	A	106	THR	0	-0.011	-0.008	37.329	0.255	0.255	0.000	0.000	0.000	0.000
103	A	107	LEU	0	-0.008	0.000	33.928	0.169	0.169	0.000	0.000	0.000	0.000
104	A	108	TYR	0	0.006	-0.018	38.189	0.186	0.186	0.000	0.000	0.000	0.000
105	A	109	ASP	-1	-0.873	-0.924	41.563	-6.998	-6.998	0.000	0.000	0.000	0.000
106	A	110	SER	0	-0.068	-0.051	43.324	0.237	0.237	0.000	0.000	0.000	0.000
107	A	111	ILE	0	0.078	0.034	41.062	0.040	0.040	0.000	0.000	0.000	0.000
108	A	112	HIS	0	0.012	0.001	44.188	-0.040	-0.040	0.000	0.000	0.000	0.000
109	A	113	VAL	0	-0.043	-0.006	45.108	0.186	0.186	0.000	0.000	0.000	0.000
110	A	114	ILE	0	0.023	0.031	41.595	0.082	0.082	0.000	0.000	0.000	0.000
111	A	115	ASN	0	-0.017	-0.023	45.927	0.024	0.024	0.000	0.000	0.000	0.000
112	A	116	VAL	0	0.100	0.041	44.404	-0.090	-0.090	0.000	0.000	0.000	0.000
113	A	117	ASP	-1	-0.864	-0.934	44.981	-6.734	-6.734	0.000	0.000	0.000	0.000
114	A	118	LYS	1	0.901	0.953	46.653	6.416	6.416	0.000	0.000	0.000	0.000
115	A	119	VAL	0	0.027	0.028	40.288	-0.099	-0.099	0.000	0.000	0.000	0.000
116	A	120	VAL	0	-0.017	-0.008	41.781	-0.168	-0.168	0.000	0.000	0.000	0.000
117	A	121	ALA	0	-0.002	-0.004	42.921	-0.090	-0.090	0.000	0.000	0.000	0.000
118	A	122	TYR	0	-0.007	0.014	37.635	-0.115	-0.115	0.000	0.000	0.000	0.000
119	A	123	VAL	0	0.025	0.014	37.100	-0.138	-0.138	0.000	0.000	0.000	0.000
120	A	124	GLN	0	-0.055	-0.039	39.268	-0.019	-0.019	0.000	0.000	0.000	0.000
121	A	125	SER	0	-0.110	-0.059	41.797	-0.016	-0.016	0.000	0.000	0.000	0.000
122	A	126	LEU	0	-0.023	-0.006	36.636	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	127	GLN	0	-0.053	-0.015	36.584	-0.023	-0.023	0.000	0.000	0.000	0.000
124	A	128	LYS	1	0.874	0.945	36.213	8.803	8.803	0.000	0.000	0.000	0.000
125	A	129	GLU	-1	-0.923	-0.971	38.549	-7.610	-7.610	0.000	0.000	0.000	0.000
126	A	130	ASP	-1	-0.852	-0.909	33.981	-9.389	-9.389	0.000	0.000	0.000	0.000
127	A	131	GLY	0	-0.009	-0.004	35.504	-0.166	-0.166	0.000	0.000	0.000	0.000
128	A	132	SER	0	-0.078	-0.052	32.178	-0.159	-0.159	0.000	0.000	0.000	0.000
129	A	133	PHE	0	0.052	0.000	32.477	0.337	0.337	0.000	0.000	0.000	0.000
130	A	134	ALA	0	-0.026	-0.016	32.311	-0.341	-0.341	0.000	0.000	0.000	0.000
131	A	135	GLY	0	0.015	-0.002	32.176	0.095	0.095	0.000	0.000	0.000	0.000
132	A	136	ASP	-1	-0.802	-0.912	32.961	-9.098	-9.098	0.000	0.000	0.000	0.000
133	A	137	ILE	0	0.002	-0.019	36.364	-0.011	-0.011	0.000	0.000	0.000	0.000
134	A	138	TRP	0	-0.069	-0.023	35.814	0.232	0.232	0.000	0.000	0.000	0.000
135	A	139	GLY	0	-0.027	-0.007	35.438	-0.100	-0.100	0.000	0.000	0.000	0.000
136	A	140	GLU	-1	-0.900	-0.946	27.238	-11.874	-11.874	0.000	0.000	0.000	0.000
137	A	141	ILE	0	0.028	0.019	29.950	0.003	0.003	0.000	0.000	0.000	0.000
138	A	142	ASP	-1	-0.727	-0.844	24.686	-13.891	-13.891	0.000	0.000	0.000	0.000
139	A	143	THR	0	0.062	0.022	23.989	0.340	0.340	0.000	0.000	0.000	0.000
140	A	144	ARG	1	0.826	0.885	23.150	13.074	13.074	0.000	0.000	0.000	0.000
141	A	145	PHE	0	-0.054	-0.019	26.330	0.221	0.221	0.000	0.000	0.000	0.000
142	A	146	SER	0	0.057	0.028	29.424	0.365	0.365	0.000	0.000	0.000	0.000
143	A	147	PHE	0	-0.014	0.004	27.310	0.266	0.266	0.000	0.000	0.000	0.000
144	A	148	CYS	0	-0.023	-0.016	28.789	0.247	0.247	0.000	0.000	0.000	0.000
145	A	149	ALA	0	0.005	0.029	31.262	0.332	0.332	0.000	0.000	0.000	0.000
146	A	150	VAL	0	0.032	0.006	31.868	0.276	0.276	0.000	0.000	0.000	0.000
147	A	151	ALA	0	0.023	0.017	31.046	0.213	0.213	0.000	0.000	0.000	0.000
148	A	152	THR	0	-0.021	-0.039	33.211	0.241	0.241	0.000	0.000	0.000	0.000
149	A	153	LEU	0	-0.010	-0.014	36.049	0.244	0.244	0.000	0.000	0.000	0.000
150	A	154	ALA	0	-0.015	0.004	35.475	0.240	0.240	0.000	0.000	0.000	0.000
151	A	155	LEU	0	-0.018	-0.008	33.944	0.185	0.185	0.000	0.000	0.000	0.000
152	A	156	LEU	0	-0.055	-0.026	38.071	0.238	0.238	0.000	0.000	0.000	0.000
153	A	157	GLY	0	-0.019	0.007	40.782	0.232	0.232	0.000	0.000	0.000	0.000
154	A	158	LYS	1	0.865	0.930	41.496	7.193	7.193	0.000	0.000	0.000	0.000
155	A	159	LEU	0	0.032	0.005	36.458	-0.038	-0.038	0.000	0.000	0.000	0.000
156	A	160	ASP	-1	-0.911	-0.959	40.200	-7.341	-7.341	0.000	0.000	0.000	0.000
157	A	161	ALA	0	-0.028	0.000	42.927	0.104	0.104	0.000	0.000	0.000	0.000
158	A	162	ILE	0	-0.010	0.008	37.343	0.003	0.003	0.000	0.000	0.000	0.000
159	A	163	ASN	0	-0.003	0.000	40.084	-0.036	-0.036	0.000	0.000	0.000	0.000
160	A	164	VAL	0	0.074	0.020	36.729	-0.249	-0.249	0.000	0.000	0.000	0.000
161	A	165	GLU	-1	-0.894	-0.942	36.381	-8.718	-8.718	0.000	0.000	0.000	0.000
162	A	166	LYS	1	0.901	0.962	36.441	7.934	7.934	0.000	0.000	0.000	0.000
163	A	167	ALA	0	0.017	0.019	33.948	-0.252	-0.252	0.000	0.000	0.000	0.000
164	A	168	ILE	0	-0.018	-0.005	32.177	-0.456	-0.456	0.000	0.000	0.000	0.000
165	A	169	GLU	-1	-0.926	-0.963	31.685	-9.075	-9.075	0.000	0.000	0.000	0.000
166	A	170	PHE	0	0.017	0.004	28.814	-0.401	-0.401	0.000	0.000	0.000	0.000
167	A	171	VAL	0	0.033	0.015	26.757	-0.460	-0.460	0.000	0.000	0.000	0.000
168	A	172	LEU	0	-0.002	-0.004	26.926	-0.589	-0.589	0.000	0.000	0.000	0.000
169	A	173	SER	0	-0.080	-0.042	27.372	-0.301	-0.301	0.000	0.000	0.000	0.000
170	A	174	CYS	0	-0.076	-0.037	24.515	-0.149	-0.149	0.000	0.000	0.000	0.000
171	A	175	MET	0	-0.030	0.001	22.836	-0.727	-0.727	0.000	0.000	0.000	0.000
172	A	176	ASN	0	-0.055	-0.046	18.591	0.878	0.878	0.000	0.000	0.000	0.000
173	A	177	PHE	0	-0.028	-0.034	15.014	0.197	0.197	0.000	0.000	0.000	0.000
174	A	178	ASP	-1	-0.817	-0.886	15.200	-19.897	-19.897	0.000	0.000	0.000	0.000
175	A	179	GLY	0	0.009	-0.002	17.461	-0.436	-0.436	0.000	0.000	0.000	0.000
176	A	180	GLY	0	-0.006	0.003	17.521	0.259	0.259	0.000	0.000	0.000	0.000
177	A	181	PHE	0	0.059	0.006	18.540	0.740	0.740	0.000	0.000	0.000	0.000
178	A	182	GLY	0	0.062	0.031	19.050	-1.022	-1.022	0.000	0.000	0.000	0.000
179	A	183	CYS	0	-0.104	-0.053	20.679	0.387	0.387	0.000	0.000	0.000	0.000
180	A	184	ARG	1	0.940	0.955	23.548	12.933	12.933	0.000	0.000	0.000	0.000
181	A	185	PRO	0	0.067	0.031	24.384	-0.624	-0.624	0.000	0.000	0.000	0.000
182	A	186	GLY	0	-0.011	0.003	23.263	0.126	0.126	0.000	0.000	0.000	0.000
183	A	187	SER	0	-0.099	-0.031	21.084	-0.429	-0.429	0.000	0.000	0.000	0.000
184	A	188	GLU	-1	-0.821	-0.903	12.922	-23.672	-23.672	0.000	0.000	0.000	0.000
185	A	189	SER	0	-0.026	-0.018	15.074	0.843	0.843	0.000	0.000	0.000	0.000
186	A	190	HIS	0	-0.007	-0.005	14.297	-2.294	-2.294	0.000	0.000	0.000	0.000
187	A	191	ALA	0	0.050	0.033	13.665	1.216	1.216	0.000	0.000	0.000	0.000
188	A	192	GLY	0	0.040	0.022	15.607	0.943	0.943	0.000	0.000	0.000	0.000
189	A	193	GLN	0	-0.005	-0.019	18.680	0.179	0.179	0.000	0.000	0.000	0.000
190	A	194	ILE	0	-0.009	0.012	15.735	0.718	0.718	0.000	0.000	0.000	0.000
191	A	195	TYR	0	0.034	0.039	19.364	0.587	0.587	0.000	0.000	0.000	0.000
192	A	196	CYS	0	-0.051	-0.013	21.005	0.823	0.823	0.000	0.000	0.000	0.000
193	A	197	CYS	0	-0.035	-0.011	22.904	0.764	0.764	0.000	0.000	0.000	0.000
194	A	198	THR	0	-0.001	-0.021	21.494	0.555	0.555	0.000	0.000	0.000	0.000
195	A	199	GLY	0	0.074	0.031	24.344	0.498	0.498	0.000	0.000	0.000	0.000
196	A	200	PHE	0	0.004	-0.016	26.546	0.516	0.516	0.000	0.000	0.000	0.000
197	A	201	LEU	0	-0.006	0.004	25.932	0.465	0.465	0.000	0.000	0.000	0.000
198	A	202	ALA	0	0.017	0.024	28.169	0.297	0.297	0.000	0.000	0.000	0.000
199	A	203	ILE	0	-0.036	-0.015	29.947	0.414	0.414	0.000	0.000	0.000	0.000
200	A	204	THR	0	-0.041	-0.039	31.812	0.342	0.342	0.000	0.000	0.000	0.000
201	A	205	SER	0	-0.037	-0.012	33.193	0.274	0.274	0.000	0.000	0.000	0.000
202	A	206	GLN	0	0.016	-0.003	31.110	0.118	0.118	0.000	0.000	0.000	0.000
203	A	207	LEU	0	0.015	0.016	26.557	-0.325	-0.325	0.000	0.000	0.000	0.000
204	A	208	HIS	0	-0.017	0.000	28.166	-0.472	-0.472	0.000	0.000	0.000	0.000
205	A	209	GLN	0	-0.057	-0.039	29.498	-0.045	-0.045	0.000	0.000	0.000	0.000
206	A	210	VAL	0	0.003	0.012	23.275	-0.373	-0.373	0.000	0.000	0.000	0.000
207	A	211	ASN	0	0.013	0.003	22.478	0.039	0.039	0.000	0.000	0.000	0.000
208	A	212	SER	0	0.039	0.001	21.504	-0.779	-0.779	0.000	0.000	0.000	0.000
209	A	213	ASP	-1	-0.831	-0.889	20.512	-14.265	-14.265	0.000	0.000	0.000	0.000
210	A	214	LEU	0	-0.055	-0.020	17.461	-0.896	-0.896	0.000	0.000	0.000	0.000
211	A	215	LEU	0	0.020	0.016	16.663	-1.355	-1.355	0.000	0.000	0.000	0.000
212	A	216	GLY	0	0.049	0.015	16.392	-1.002	-1.002	0.000	0.000	0.000	0.000
213	A	217	TRP	0	-0.080	-0.063	11.619	-0.441	-0.441	0.000	0.000	0.000	0.000
214	A	218	TRP	0	-0.016	-0.018	12.314	-2.896	-2.896	0.000	0.000	0.000	0.000
215	A	219	LEU	0	0.007	-0.012	11.631	-2.577	-2.577	0.000	0.000	0.000	0.000
216	A	220	CYS	0	-0.013	0.011	12.213	-1.098	-1.098	0.000	0.000	0.000	0.000
217	A	221	GLU	-1	-0.867	-0.923	8.233	-34.453	-34.453	0.000	0.000	0.000	0.000
218	A	222	ARG	1	0.731	0.884	6.873	29.780	29.780	0.000	0.000	0.000	0.000
219	A	223	GLN	0	-0.046	-0.019	7.374	-1.785	-1.785	0.000	0.000	0.000	0.000
222	A	226	SER	0	-0.030	-0.045	7.428	5.353	5.353	0.000	0.000	0.000	0.000
223	A	227	GLY	0	0.006	0.006	9.371	2.899	2.899	0.000	0.000	0.000	0.000
224	A	228	GLY	0	0.037	0.030	9.955	1.746	1.746	0.000	0.000	0.000	0.000
225	A	229	LEU	0	0.014	0.001	8.662	-3.574	-3.574	0.000	0.000	0.000	0.000
226	A	230	ASN	0	-0.039	-0.021	4.894	5.093	5.093	0.000	0.000	0.000	0.000
227	A	231	GLY	0	0.052	0.001	8.563	1.485	1.485	0.000	0.000	0.000	0.000
228	A	232	ARG	1	0.838	0.902	9.330	26.392	26.392	0.000	0.000	0.000	0.000
229	A	233	PRO	0	0.040	0.019	6.226	-3.792	-3.792	0.000	0.000	0.000	0.000
232	A	236	LEU	0	0.030	0.014	5.614	-8.109	-8.109	0.000	0.000	0.000	0.000
233	A	237	PRO	0	-0.004	0.009	6.473	1.680	1.680	0.000	0.000	0.000	0.000
234	A	238	ASP	-1	-0.816	-0.907	9.045	-22.108	-22.108	0.000	0.000	0.000	0.000
235	A	239	VAL	0	0.039	0.023	12.855	-0.463	-0.463	0.000	0.000	0.000	0.000
236	A	240	CYS	0	-0.029	0.010	15.838	1.125	1.125	0.000	0.000	0.000	0.000
237	A	241	TYR	0	-0.058	-0.022	11.243	0.658	0.658	0.000	0.000	0.000	0.000
238	A	242	SER	0	-0.021	-0.022	13.051	-0.265	-0.265	0.000	0.000	0.000	0.000
239	A	243	TRP	0	0.067	0.032	14.449	0.494	0.494	0.000	0.000	0.000	0.000
240	A	244	TRP	0	0.017	0.002	15.993	0.039	0.039	0.000	0.000	0.000	0.000
241	A	245	VAL	0	-0.011	0.004	12.224	0.751	0.751	0.000	0.000	0.000	0.000
242	A	246	LEU	0	0.019	0.019	15.531	0.477	0.477	0.000	0.000	0.000	0.000
243	A	247	ALA	0	0.018	0.009	17.564	0.774	0.774	0.000	0.000	0.000	0.000
244	A	248	SER	0	-0.014	-0.025	17.952	0.749	0.749	0.000	0.000	0.000	0.000
245	A	249	LEU	0	-0.024	-0.018	14.827	0.634	0.634	0.000	0.000	0.000	0.000
246	A	250	LYS	1	0.846	0.927	19.284	12.706	12.706	0.000	0.000	0.000	0.000
247	A	251	ILE	0	0.010	0.013	22.625	0.621	0.621	0.000	0.000	0.000	0.000
248	A	252	ILE	0	-0.008	-0.017	19.189	0.516	0.516	0.000	0.000	0.000	0.000
249	A	253	GLY	0	0.036	0.044	23.634	0.045	0.045	0.000	0.000	0.000	0.000
250	A	254	ARG	1	0.776	0.850	19.335	13.756	13.756	0.000	0.000	0.000	0.000
251	A	255	LEU	0	0.025	0.019	18.812	-0.835	-0.835	0.000	0.000	0.000	0.000
252	A	256	HIS	0	-0.045	-0.029	19.193	-0.653	-0.653	0.000	0.000	0.000	0.000
253	A	257	TRP	0	-0.074	-0.035	16.351	-0.109	-0.109	0.000	0.000	0.000	0.000
254	A	258	ILE	0	-0.009	0.016	12.913	-1.407	-1.407	0.000	0.000	0.000	0.000
255	A	259	ASP	-1	-0.865	-0.942	13.970	-17.617	-17.617	0.000	0.000	0.000	0.000
256	A	260	ARG	1	1.011	0.990	15.434	14.060	14.060	0.000	0.000	0.000	0.000
257	A	261	GLU	-1	-0.843	-0.915	18.225	-14.285	-14.285	0.000	0.000	0.000	0.000
258	A	262	LYS	1	0.839	0.927	10.684	25.205	25.205	0.000	0.000	0.000	0.000
259	A	263	LEU	0	0.014	0.011	13.054	-0.670	-0.670	0.000	0.000	0.000	0.000
260	A	264	ARG	1	0.862	0.920	15.150	13.143	13.143	0.000	0.000	0.000	0.000
261	A	265	SER	0	-0.025	-0.028	16.309	0.565	0.565	0.000	0.000	0.000	0.000
262	A	266	PHE	0	-0.020	-0.006	11.137	-0.350	-0.350	0.000	0.000	0.000	0.000
263	A	267	ILE	0	0.010	0.004	15.074	0.199	0.199	0.000	0.000	0.000	0.000
264	A	268	LEU	0	-0.023	-0.001	17.713	0.553	0.553	0.000	0.000	0.000	0.000
265	A	269	ALA	0	0.049	0.023	16.608	0.487	0.487	0.000	0.000	0.000	0.000
266	A	270	CYS	0	-0.100	-0.044	16.188	-0.617	-0.617	0.000	0.000	0.000	0.000
267	A	271	GLN	0	-0.011	0.001	18.704	1.002	1.002	0.000	0.000	0.000	0.000
268	A	272	ASP	-1	-0.832	-0.898	22.573	-12.251	-12.251	0.000	0.000	0.000	0.000
269	A	273	GLU	-1	-0.893	-0.969	25.020	-11.457	-11.457	0.000	0.000	0.000	0.000
270	A	274	GLU	-1	-0.975	-0.983	27.785	-9.168	-9.168	0.000	0.000	0.000	0.000
271	A	275	THR	0	-0.086	-0.073	28.088	0.351	0.351	0.000	0.000	0.000	0.000
272	A	276	GLY	0	0.008	0.022	28.462	0.331	0.331	0.000	0.000	0.000	0.000
273	A	277	GLY	0	0.035	0.006	26.527	-0.066	-0.066	0.000	0.000	0.000	0.000
274	A	278	PHE	0	-0.017	-0.038	20.711	-0.141	-0.141	0.000	0.000	0.000	0.000
275	A	279	ALA	0	0.021	0.025	19.480	0.398	0.398	0.000	0.000	0.000	0.000
276	A	280	ASP	-1	-0.831	-0.913	15.848	-19.956	-19.956	0.000	0.000	0.000	0.000
277	A	281	ARG	1	0.832	0.888	11.468	21.974	21.974	0.000	0.000	0.000	0.000
278	A	282	PRO	0	-0.007	-0.021	13.828	0.880	0.880	0.000	0.000	0.000	0.000
279	A	283	GLY	0	-0.028	-0.004	16.762	-0.531	-0.531	0.000	0.000	0.000	0.000
280	A	284	ASP	-1	-0.921	-0.944	16.739	-18.168	-18.168	0.000	0.000	0.000	0.000
281	A	285	MET	0	-0.052	-0.037	19.655	0.553	0.553	0.000	0.000	0.000	0.000
282	A	286	VAL	0	0.007	0.012	22.093	-0.425	-0.425	0.000	0.000	0.000	0.000
283	A	287	ASP	-1	-0.800	-0.876	22.515	-13.598	-13.598	0.000	0.000	0.000	0.000
284	A	288	PRO	0	0.024	-0.001	25.001	-0.201	-0.201	0.000	0.000	0.000	0.000
285	A	289	PHE	0	-0.042	0.002	19.964	0.102	0.102	0.000	0.000	0.000	0.000
286	A	290	HIS	0	-0.012	-0.041	18.565	-1.027	-1.027	0.000	0.000	0.000	0.000
287	A	291	THR	0	-0.003	-0.009	21.619	-0.108	-0.108	0.000	0.000	0.000	0.000
288	A	292	LEU	0	-0.026	-0.010	24.577	0.133	0.133	0.000	0.000	0.000	0.000
289	A	293	PHE	0	-0.007	-0.021	19.882	0.003	0.003	0.000	0.000	0.000	0.000
290	A	294	GLY	0	0.041	0.025	20.373	-0.529	-0.529	0.000	0.000	0.000	0.000
291	A	295	ILE	0	-0.001	0.004	21.370	-0.007	-0.007	0.000	0.000	0.000	0.000
292	A	296	ALA	0	0.013	0.000	23.378	0.193	0.193	0.000	0.000	0.000	0.000
293	A	297	GLY	0	0.007	-0.008	20.065	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	298	LEU	0	0.007	-0.012	20.950	-0.097	-0.097	0.000	0.000	0.000	0.000
295	A	299	SER	0	-0.034	-0.023	22.912	0.229	0.229	0.000	0.000	0.000	0.000
296	A	300	LEU	0	-0.029	-0.021	21.553	0.175	0.175	0.000	0.000	0.000	0.000
297	A	301	LEU	0	-0.087	-0.043	18.234	-0.200	-0.200	0.000	0.000	0.000	0.000
298	A	302	GLY	0	-0.029	-0.001	22.551	0.075	0.075	0.000	0.000	0.000	0.000
299	A	303	GLU	-1	-0.822	-0.888	25.685	-11.146	-11.146	0.000	0.000	0.000	0.000
300	A	304	GLU	-1	-0.927	-0.970	27.391	-9.470	-9.470	0.000	0.000	0.000	0.000
301	A	305	GLN	0	-0.109	-0.059	29.782	0.504	0.504	0.000	0.000	0.000	0.000
302	A	306	ILE	0	-0.053	-0.016	26.541	0.079	0.079	0.000	0.000	0.000	0.000
303	A	307	LYS	1	0.809	0.903	30.512	8.761	8.761	0.000	0.000	0.000	0.000
304	A	308	PRO	0	0.028	0.016	29.742	-0.388	-0.388	0.000	0.000	0.000	0.000
305	A	309	VAL	0	-0.004	0.013	25.445	0.286	0.286	0.000	0.000	0.000	0.000
306	A	310	SER	0	0.013	0.014	27.621	-0.321	-0.321	0.000	0.000	0.000	0.000
307	A	311	PRO	0	-0.045	-0.028	24.004	-0.247	-0.247	0.000	0.000	0.000	0.000
308	A	312	VAL	0	-0.006	0.005	24.681	-0.381	-0.381	0.000	0.000	0.000	0.000
309	A	313	PHE	0	0.016	-0.013	27.277	-0.073	-0.073	0.000	0.000	0.000	0.000
310	A	314	CYS	0	-0.047	0.001	24.634	0.066	0.066	0.000	0.000	0.000	0.000
311	A	315	MET	0	0.011	0.018	27.173	0.260	0.260	0.000	0.000	0.000	0.000
312	A	316	PRO	0	0.044	0.022	30.636	-0.201	-0.201	0.000	0.000	0.000	0.000
313	A	317	GLU	-1	-0.764	-0.896	30.818	-9.852	-9.852	0.000	0.000	0.000	0.000
314	A	318	GLU	-1	-0.878	-0.923	33.791	-8.279	-8.279	0.000	0.000	0.000	0.000
315	A	319	VAL	0	-0.037	-0.018	35.938	0.275	0.275	0.000	0.000	0.000	0.000
316	A	320	LEU	0	0.002	0.000	32.047	0.179	0.179	0.000	0.000	0.000	0.000
317	A	321	GLN	0	-0.013	0.005	36.668	0.029	0.029	0.000	0.000	0.000	0.000
318	A	322	ARG	1	0.759	0.887	39.070	7.964	7.964	0.000	0.000	0.000	0.000
319	A	323	VAL	0	-0.036	-0.026	39.083	0.215	0.215	0.000	0.000	0.000	0.000
320	A	324	ASN	0	-0.066	-0.023	40.531	0.067	0.067	0.000	0.000	0.000	0.000
321	A	325	VAL	0	-0.011	-0.005	35.606	0.012	0.012	0.000	0.000	0.000	0.000
322	A	326	GLN	0	-0.006	-0.030	34.305	-0.014	-0.014	0.000	0.000	0.000	0.000
323	A	327	PRO	0	-0.041	-0.018	31.649	0.127	0.127	0.000	0.000	0.000	0.000
324	A	328	GLU	-1	-0.938	-0.954	32.337	-9.074	-9.074	0.000	0.000	0.000	0.000
325	A	329	LEU	0	-0.028	-0.029	26.931	-0.348	-0.348	0.000	0.000	0.000	0.000
326	A	330	VAL	0	-0.045	-0.012	26.299	0.292	0.292	0.000	0.000	0.000	0.000
327	A	331	SER	-1	-0.908	-0.947	26.836	-11.799	-11.799	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:5:GLN)