FMO DATABASE

FMODB ID: 55ZNZ

Calculation Name: 1GCI-A-Xray547

Preferred Name:

Target Type:

Ligand Name: calcium ion

Ligand 3-letter code: CA

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1GCI

Chain ID: A

ChEMBL ID:

UniProt ID: P29600

Base Structure: X-ray

Registration Date: 2025-10-05

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	269
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3209609.989463
FMO2-HF: Nuclear repulsion	3116451.054478
FMO2-HF: Total energy	-93158.934985
FMO2-MP2: Total energy	-93434.457059

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:ALA)

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

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.
-34.27	-31.863	8.316	-5.359	-5.364	-0.07

Interaction energy analysis for fragmet #1(A:1:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.796 / q_NPA : 0.884

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	SER	0	0.000	0.002	3.642	1.823	3.189	0.000	-0.611	-0.755	-0.001
76	A	78	SER	0	-0.016	-0.009	3.426	0.432	1.082	0.021	-0.266	-0.405	-0.001
77	A	79	ILE	0	-0.057	-0.030	1.871	-46.753	-46.616	8.295	-4.429	-4.003	-0.068
78	A	80	GLY	0	0.051	0.029	3.745	4.866	5.120	0.000	-0.053	-0.201	0.000
4	A	4	VAL	0	0.002	-0.011	6.132	2.006	2.006	0.000	0.000	0.000	0.000
5	A	5	PRO	0	0.016	0.021	9.576	1.410	1.410	0.000	0.000	0.000	0.000
6	A	6	TRP	0	-0.004	-0.021	12.441	1.013	1.013	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.019	0.007	15.074	0.781	0.781	0.000	0.000	0.000	0.000
8	A	8	ILE	0	0.052	0.016	13.937	1.124	1.124	0.000	0.000	0.000	0.000
9	A	9	SER	0	0.003	-0.006	13.306	0.268	0.268	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.764	0.885	15.893	14.626	14.626	0.000	0.000	0.000	0.000
11	A	11	VAL	0	0.010	0.004	19.138	0.716	0.716	0.000	0.000	0.000	0.000
12	A	12	GLN	0	0.001	0.000	18.872	0.710	0.710	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.038	0.027	16.652	0.176	0.176	0.000	0.000	0.000	0.000
14	A	14	PRO	0	-0.011	-0.012	13.702	0.099	0.099	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.022	0.014	15.796	0.061	0.061	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.021	0.021	19.176	0.452	0.452	0.000	0.000	0.000	0.000
17	A	17	HIS	1	0.822	0.899	13.605	20.228	20.228	0.000	0.000	0.000	0.000
18	A	18	ASN	0	-0.011	-0.007	15.731	-0.614	-0.614	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.805	0.890	18.310	13.017	13.017	0.000	0.000	0.000	0.000
20	A	20	GLY	0	0.026	0.024	19.585	0.572	0.572	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.075	-0.025	20.535	0.222	0.222	0.000	0.000	0.000	0.000
22	A	22	THR	0	0.011	-0.040	16.831	-0.687	-0.687	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.041	0.025	19.138	-0.485	-0.485	0.000	0.000	0.000	0.000
24	A	24	SER	0	0.000	0.008	21.079	0.345	0.345	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.014	0.004	22.480	0.498	0.498	0.000	0.000	0.000	0.000
26	A	26	VAL	0	-0.054	-0.020	24.801	0.589	0.589	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.832	0.917	24.989	10.641	10.641	0.000	0.000	0.000	0.000
28	A	28	VAL	0	0.006	-0.005	23.783	0.386	0.386	0.000	0.000	0.000	0.000
29	A	29	ALA	0	0.015	0.009	24.919	-0.378	-0.378	0.000	0.000	0.000	0.000
30	A	30	VAL	0	-0.012	-0.006	22.480	0.092	0.092	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.038	-0.012	25.937	0.146	0.146	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.755	-0.871	26.011	-12.301	-12.301	0.000	0.000	0.000	0.000
33	A	33	THR	0	-0.006	-0.037	25.000	0.323	0.323	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.012	0.011	25.859	0.065	0.065	0.000	0.000	0.000	0.000
35	A	35	ILE	0	-0.043	-0.030	19.653	-0.346	-0.346	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.065	-0.018	19.618	0.512	0.512	0.000	0.000	0.000	0.000
37	A	38	THR	0	0.008	-0.013	17.420	-0.648	-0.648	0.000	0.000	0.000	0.000
38	A	39	HIS	0	-0.017	-0.015	10.566	-0.121	-0.121	0.000	0.000	0.000	0.000
39	A	40	PRO	0	0.000	0.002	9.872	0.537	0.537	0.000	0.000	0.000	0.000
40	A	41	ASP	-1	-0.761	-0.888	9.254	-35.271	-35.271	0.000	0.000	0.000	0.000
41	A	42	LEU	0	-0.022	-0.012	10.921	1.029	1.029	0.000	0.000	0.000	0.000
42	A	43	ASN	0	-0.006	-0.001	14.731	0.707	0.707	0.000	0.000	0.000	0.000
43	A	44	ILE	0	-0.012	-0.003	17.375	0.643	0.643	0.000	0.000	0.000	0.000
44	A	45	ARG	1	0.850	0.919	20.678	13.441	13.441	0.000	0.000	0.000	0.000
45	A	46	GLY	0	0.029	0.023	23.640	0.573	0.573	0.000	0.000	0.000	0.000
46	A	47	GLY	0	-0.036	-0.026	25.805	-0.420	-0.420	0.000	0.000	0.000	0.000
47	A	48	ALA	0	-0.014	0.006	28.502	0.321	0.321	0.000	0.000	0.000	0.000
48	A	49	SER	0	-0.010	-0.028	30.598	-0.286	-0.286	0.000	0.000	0.000	0.000
49	A	50	PHE	0	-0.002	-0.001	32.575	0.284	0.284	0.000	0.000	0.000	0.000
50	A	51	VAL	0	-0.002	0.003	32.930	0.255	0.255	0.000	0.000	0.000	0.000
51	A	52	PRO	0	0.002	-0.007	35.533	-0.087	-0.087	0.000	0.000	0.000	0.000
52	A	53	GLY	0	0.008	0.012	36.924	-0.035	-0.035	0.000	0.000	0.000	0.000
53	A	54	GLU	-1	-0.810	-0.877	30.288	-10.774	-10.774	0.000	0.000	0.000	0.000
54	A	55	PRO	0	0.036	0.031	32.481	-0.173	-0.173	0.000	0.000	0.000	0.000
55	A	56	SER	0	0.001	0.003	27.397	-0.242	-0.242	0.000	0.000	0.000	0.000
56	A	57	THR	0	0.041	0.010	26.191	0.006	0.006	0.000	0.000	0.000	0.000
57	A	59	GLN	0	0.014	0.019	21.707	-0.786	-0.786	0.000	0.000	0.000	0.000
58	A	60	ASP	-1	-0.712	-0.790	22.118	-13.449	-13.449	0.000	0.000	0.000	0.000
59	A	61	GLY	0	0.036	0.012	23.142	-0.478	-0.478	0.000	0.000	0.000	0.000
60	A	62	ASN	0	-0.079	-0.044	24.811	-0.124	-0.124	0.000	0.000	0.000	0.000
61	A	63	GLY	0	0.007	-0.024	20.952	-0.280	-0.280	0.000	0.000	0.000	0.000
62	A	64	HIS	0	-0.039	-0.035	20.640	-0.718	-0.718	0.000	0.000	0.000	0.000
63	A	65	GLY	0	0.055	0.030	22.138	-0.432	-0.432	0.000	0.000	0.000	0.000
64	A	66	THR	0	0.006	-0.055	17.073	-0.353	-0.353	0.000	0.000	0.000	0.000
65	A	67	HIS	0	-0.003	0.022	17.326	-0.510	-0.510	0.000	0.000	0.000	0.000
66	A	68	VAL	0	0.018	0.014	18.439	-0.679	-0.679	0.000	0.000	0.000	0.000
67	A	69	ALA	0	-0.001	-0.008	19.119	-0.186	-0.186	0.000	0.000	0.000	0.000
68	A	70	GLY	0	0.027	0.019	15.467	-0.244	-0.244	0.000	0.000	0.000	0.000
69	A	71	THR	0	-0.012	-0.015	15.596	-0.949	-0.949	0.000	0.000	0.000	0.000
70	A	72	ILE	0	-0.062	-0.025	17.583	0.184	0.184	0.000	0.000	0.000	0.000
71	A	73	ALA	0	-0.045	-0.031	17.055	-0.172	-0.172	0.000	0.000	0.000	0.000
72	A	74	ALA	0	0.027	0.030	11.831	-0.088	-0.088	0.000	0.000	0.000	0.000
73	A	75	LEU	0	-0.030	-0.013	10.975	0.526	0.526	0.000	0.000	0.000	0.000
74	A	76	ASN	0	0.010	0.004	9.777	-3.730	-3.730	0.000	0.000	0.000	0.000
75	A	77	ASN	0	-0.005	-0.016	6.583	-3.662	-3.662	0.000	0.000	0.000	0.000
79	A	81	VAL	0	-0.059	-0.029	6.531	-2.328	-2.328	0.000	0.000	0.000	0.000
80	A	82	LEU	0	0.001	0.004	8.737	-0.649	-0.649	0.000	0.000	0.000	0.000
81	A	83	GLY	0	0.043	0.034	11.117	1.379	1.379	0.000	0.000	0.000	0.000
82	A	84	VAL	0	-0.030	-0.022	14.892	-0.175	-0.175	0.000	0.000	0.000	0.000
83	A	85	ALA	0	-0.028	-0.006	17.742	0.282	0.282	0.000	0.000	0.000	0.000
84	A	86	PRO	0	-0.033	-0.002	13.746	0.449	0.449	0.000	0.000	0.000	0.000
85	A	87	SER	0	0.009	-0.009	15.572	-1.150	-1.150	0.000	0.000	0.000	0.000
86	A	88	ALA	0	-0.009	0.007	18.164	0.923	0.923	0.000	0.000	0.000	0.000
87	A	89	GLU	-1	-0.843	-0.909	20.562	-12.718	-12.718	0.000	0.000	0.000	0.000
88	A	90	LEU	0	0.025	0.017	18.662	0.729	0.729	0.000	0.000	0.000	0.000
89	A	91	TYR	0	0.010	-0.002	22.357	0.063	0.063	0.000	0.000	0.000	0.000
90	A	92	ALA	0	0.008	-0.001	23.760	-0.021	-0.021	0.000	0.000	0.000	0.000
91	A	93	VAL	0	-0.017	-0.010	25.516	0.439	0.439	0.000	0.000	0.000	0.000
92	A	94	LYS	1	0.788	0.891	27.830	11.276	11.276	0.000	0.000	0.000	0.000
93	A	95	VAL	0	-0.025	-0.015	29.878	0.439	0.439	0.000	0.000	0.000	0.000
94	A	96	LEU	0	-0.056	-0.012	29.510	0.425	0.425	0.000	0.000	0.000	0.000
95	A	97	GLY	0	0.078	0.031	30.665	-0.238	-0.238	0.000	0.000	0.000	0.000
96	A	98	ALA	0	-0.002	-0.023	28.335	-0.265	-0.265	0.000	0.000	0.000	0.000
97	A	99	SER	0	-0.024	-0.006	28.920	-0.296	-0.296	0.000	0.000	0.000	0.000
98	A	100	GLY	0	0.025	0.018	29.461	0.008	0.008	0.000	0.000	0.000	0.000
99	A	101	SER	0	-0.055	-0.025	30.219	0.235	0.235	0.000	0.000	0.000	0.000
100	A	102	GLY	0	0.070	0.018	33.841	-0.149	-0.149	0.000	0.000	0.000	0.000
101	A	103	SER	0	-0.024	-0.001	35.930	0.296	0.296	0.000	0.000	0.000	0.000
102	A	104	VAL	0	0.044	0.007	38.096	-0.157	-0.157	0.000	0.000	0.000	0.000
103	A	105	SER	0	0.026	0.011	40.063	-0.023	-0.023	0.000	0.000	0.000	0.000
104	A	106	SER	0	0.004	0.011	35.878	0.065	0.065	0.000	0.000	0.000	0.000
105	A	107	ILE	0	0.011	-0.005	34.400	-0.192	-0.192	0.000	0.000	0.000	0.000
106	A	108	ALA	0	0.000	-0.001	36.108	-0.115	-0.115	0.000	0.000	0.000	0.000
107	A	109	GLN	0	0.011	-0.005	37.959	-0.145	-0.145	0.000	0.000	0.000	0.000
108	A	110	GLY	0	0.058	0.022	33.931	-0.087	-0.087	0.000	0.000	0.000	0.000
109	A	111	LEU	0	-0.051	-0.023	34.089	-0.212	-0.212	0.000	0.000	0.000	0.000
110	A	112	GLU	-1	-0.791	-0.885	35.945	-7.877	-7.877	0.000	0.000	0.000	0.000
111	A	113	TRP	0	-0.011	0.006	29.485	-0.063	-0.063	0.000	0.000	0.000	0.000
112	A	114	ALA	0	0.020	-0.003	32.488	-0.076	-0.076	0.000	0.000	0.000	0.000
113	A	115	GLY	0	0.018	0.000	33.685	-0.071	-0.071	0.000	0.000	0.000	0.000
114	A	116	ASN	0	-0.070	-0.046	36.898	0.269	0.269	0.000	0.000	0.000	0.000
115	A	117	ASN	0	-0.070	-0.036	32.610	0.028	0.028	0.000	0.000	0.000	0.000
116	A	118	GLY	0	-0.001	0.012	32.742	-0.252	-0.252	0.000	0.000	0.000	0.000
117	A	119	MET	0	-0.064	-0.012	29.272	-0.458	-0.458	0.000	0.000	0.000	0.000
118	A	120	HIS	0	0.053	0.027	29.226	-0.011	-0.011	0.000	0.000	0.000	0.000
119	A	121	VAL	0	-0.038	-0.006	27.281	0.208	0.208	0.000	0.000	0.000	0.000
120	A	122	ALA	0	0.018	0.009	28.815	-0.181	-0.181	0.000	0.000	0.000	0.000
121	A	123	ASN	0	0.002	-0.007	25.567	0.053	0.053	0.000	0.000	0.000	0.000
122	A	124	LEU	0	0.012	0.002	27.969	-0.063	-0.063	0.000	0.000	0.000	0.000
123	A	125	SER	0	-0.025	-0.012	25.447	0.223	0.223	0.000	0.000	0.000	0.000
124	A	126	LEU	0	0.011	-0.002	28.346	-0.058	-0.058	0.000	0.000	0.000	0.000
125	A	127	GLY	0	0.023	0.009	31.618	0.088	0.088	0.000	0.000	0.000	0.000
126	A	128	SER	0	-0.013	0.001	35.136	0.022	0.022	0.000	0.000	0.000	0.000
127	A	129	PRO	0	0.023	0.004	38.613	0.013	0.013	0.000	0.000	0.000	0.000
128	A	130	SER	0	-0.021	-0.004	41.283	0.252	0.252	0.000	0.000	0.000	0.000
129	A	131	PRO	0	0.017	0.010	42.497	-0.206	-0.206	0.000	0.000	0.000	0.000
130	A	132	SER	0	0.006	-0.019	42.785	0.087	0.087	0.000	0.000	0.000	0.000
131	A	133	ALA	0	0.090	0.049	44.209	-0.122	-0.122	0.000	0.000	0.000	0.000
132	A	134	THR	0	0.009	0.006	42.886	-0.011	-0.011	0.000	0.000	0.000	0.000
133	A	135	LEU	0	-0.005	-0.007	37.515	-0.121	-0.121	0.000	0.000	0.000	0.000
134	A	136	GLU	-1	-0.899	-0.951	40.825	-7.269	-7.269	0.000	0.000	0.000	0.000
135	A	137	GLN	0	-0.009	-0.002	42.977	-0.021	-0.021	0.000	0.000	0.000	0.000
136	A	138	ALA	0	0.056	0.038	39.667	-0.028	-0.028	0.000	0.000	0.000	0.000
137	A	139	VAL	0	-0.010	-0.003	37.455	-0.198	-0.198	0.000	0.000	0.000	0.000
138	A	140	ASN	0	0.000	0.018	39.441	-0.200	-0.200	0.000	0.000	0.000	0.000
139	A	141	SER	0	-0.051	-0.032	41.304	0.032	0.032	0.000	0.000	0.000	0.000
140	A	142	ALA	0	0.011	-0.008	36.178	-0.041	-0.041	0.000	0.000	0.000	0.000
141	A	143	THR	0	-0.023	-0.032	37.838	-0.171	-0.171	0.000	0.000	0.000	0.000
142	A	144	SER	0	-0.033	-0.012	39.040	0.002	0.002	0.000	0.000	0.000	0.000
143	A	145	ARG	1	0.860	0.933	38.637	8.146	8.146	0.000	0.000	0.000	0.000
144	A	146	GLY	0	0.007	0.015	37.405	-0.135	-0.135	0.000	0.000	0.000	0.000
145	A	147	VAL	0	-0.022	0.000	32.443	-0.287	-0.287	0.000	0.000	0.000	0.000
146	A	148	LEU	0	-0.032	-0.029	30.651	0.267	0.267	0.000	0.000	0.000	0.000
147	A	149	VAL	0	0.014	0.016	31.586	-0.388	-0.388	0.000	0.000	0.000	0.000
148	A	150	VAL	0	-0.011	-0.003	28.203	0.195	0.195	0.000	0.000	0.000	0.000
149	A	151	ALA	0	0.014	-0.004	30.282	-0.203	-0.203	0.000	0.000	0.000	0.000
150	A	152	ALA	0	0.048	0.032	29.419	0.042	0.042	0.000	0.000	0.000	0.000
151	A	153	SER	0	-0.023	-0.025	30.982	0.229	0.229	0.000	0.000	0.000	0.000
152	A	154	GLY	0	0.044	0.038	32.204	0.390	0.390	0.000	0.000	0.000	0.000
153	A	155	ASN	0	0.021	0.009	28.754	-0.161	-0.161	0.000	0.000	0.000	0.000
154	A	156	SER	0	0.046	0.011	32.559	-0.046	-0.046	0.000	0.000	0.000	0.000
155	A	157	GLY	0	0.022	0.014	34.765	0.185	0.185	0.000	0.000	0.000	0.000
156	A	158	ALA	0	-0.020	0.000	35.841	0.149	0.149	0.000	0.000	0.000	0.000
157	A	163	GLY	0	0.034	0.003	38.448	-0.176	-0.176	0.000	0.000	0.000	0.000
158	A	164	SER	0	-0.040	-0.028	40.097	0.240	0.240	0.000	0.000	0.000	0.000
159	A	165	ILE	0	-0.029	0.018	36.430	-0.149	-0.149	0.000	0.000	0.000	0.000
160	A	166	SER	0	-0.021	-0.022	35.593	0.186	0.186	0.000	0.000	0.000	0.000
161	A	167	TYR	0	0.003	0.017	37.872	-0.043	-0.043	0.000	0.000	0.000	0.000
162	A	168	PRO	0	0.028	0.000	35.163	-0.077	-0.077	0.000	0.000	0.000	0.000
163	A	169	ALA	0	0.039	0.014	34.422	0.150	0.150	0.000	0.000	0.000	0.000
164	A	170	ARG	1	0.888	0.945	36.358	7.656	7.656	0.000	0.000	0.000	0.000
165	A	171	TYR	0	0.009	0.002	39.761	0.153	0.153	0.000	0.000	0.000	0.000
166	A	172	ALA	0	0.027	0.014	39.806	-0.172	-0.172	0.000	0.000	0.000	0.000
167	A	173	ASN	0	-0.015	-0.013	39.989	-0.127	-0.127	0.000	0.000	0.000	0.000
168	A	174	ALA	0	-0.032	0.006	35.720	-0.198	-0.198	0.000	0.000	0.000	0.000
169	A	175	MET	0	-0.048	-0.017	30.989	0.092	0.092	0.000	0.000	0.000	0.000
170	A	176	ALA	0	0.013	0.007	32.859	-0.319	-0.319	0.000	0.000	0.000	0.000
171	A	177	VAL	0	-0.023	-0.015	27.202	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	178	GLY	0	0.058	0.028	30.359	-0.008	-0.008	0.000	0.000	0.000	0.000
173	A	179	ALA	0	-0.016	-0.021	26.635	-0.384	-0.384	0.000	0.000	0.000	0.000
174	A	180	THR	0	-0.027	-0.012	25.506	0.311	0.311	0.000	0.000	0.000	0.000
175	A	181	ASP	-1	-0.749	-0.887	24.399	-12.037	-12.037	0.000	0.000	0.000	0.000
176	A	182	GLN	0	0.029	0.012	18.747	0.085	0.085	0.000	0.000	0.000	0.000
177	A	183	ASN	0	-0.056	-0.023	22.599	-0.313	-0.313	0.000	0.000	0.000	0.000
178	A	184	ASN	0	-0.012	0.010	24.798	-0.151	-0.151	0.000	0.000	0.000	0.000
179	A	185	ASN	0	0.044	0.032	26.908	0.615	0.615	0.000	0.000	0.000	0.000
180	A	186	ARG	1	0.853	0.918	28.567	8.857	8.857	0.000	0.000	0.000	0.000
181	A	187	ALA	0	-0.003	0.001	27.342	0.114	0.114	0.000	0.000	0.000	0.000
182	A	188	SER	0	0.012	0.001	29.348	0.159	0.159	0.000	0.000	0.000	0.000
183	A	189	PHE	0	0.065	0.030	26.122	0.353	0.353	0.000	0.000	0.000	0.000
184	A	190	SER	0	0.002	0.014	30.292	-0.025	-0.025	0.000	0.000	0.000	0.000
185	A	191	GLN	0	-0.047	-0.018	31.993	0.082	0.082	0.000	0.000	0.000	0.000
186	A	192	TYR	0	-0.025	0.003	34.357	-0.193	-0.193	0.000	0.000	0.000	0.000
187	A	193	GLY	0	0.034	0.023	36.808	0.158	0.158	0.000	0.000	0.000	0.000
188	A	194	ALA	0	-0.025	-0.029	39.544	-0.127	-0.127	0.000	0.000	0.000	0.000
189	A	195	GLY	0	0.003	-0.007	40.109	0.016	0.016	0.000	0.000	0.000	0.000
190	A	196	LEU	0	-0.015	0.010	33.019	-0.166	-0.166	0.000	0.000	0.000	0.000
191	A	197	ASP	-1	-0.770	-0.843	33.934	-8.729	-8.729	0.000	0.000	0.000	0.000
192	A	198	ILE	0	-0.015	0.001	29.195	0.074	0.074	0.000	0.000	0.000	0.000
193	A	199	VAL	0	0.001	0.020	28.549	0.040	0.040	0.000	0.000	0.000	0.000
194	A	200	ALA	0	0.029	0.022	23.785	-0.207	-0.207	0.000	0.000	0.000	0.000
195	A	201	PRO	0	-0.017	0.005	20.466	0.323	0.323	0.000	0.000	0.000	0.000
196	A	202	GLY	0	0.042	0.010	22.357	-0.237	-0.237	0.000	0.000	0.000	0.000
197	A	203	VAL	0	-0.018	-0.005	22.305	0.424	0.424	0.000	0.000	0.000	0.000
198	A	204	ASN	0	-0.001	-0.014	18.043	-0.401	-0.401	0.000	0.000	0.000	0.000
199	A	205	VAL	0	-0.015	0.006	17.061	-1.040	-1.040	0.000	0.000	0.000	0.000
200	A	206	GLN	0	0.019	0.002	9.429	0.151	0.151	0.000	0.000	0.000	0.000
201	A	207	SER	0	-0.023	-0.030	13.717	-0.971	-0.971	0.000	0.000	0.000	0.000
202	A	208	THR	0	0.026	0.010	11.922	-0.840	-0.840	0.000	0.000	0.000	0.000
203	A	209	TYR	0	-0.005	-0.010	13.834	1.627	1.627	0.000	0.000	0.000	0.000
204	A	210	PRO	0	0.010	0.009	15.431	-1.040	-1.040	0.000	0.000	0.000	0.000
205	A	211	GLY	0	0.028	0.017	16.912	-0.007	-0.007	0.000	0.000	0.000	0.000
206	A	212	SER	0	-0.045	-0.025	12.338	-0.766	-0.766	0.000	0.000	0.000	0.000
207	A	213	THR	0	0.016	0.025	11.349	-3.089	-3.089	0.000	0.000	0.000	0.000
208	A	214	TYR	0	0.017	0.016	7.954	-0.840	-0.840	0.000	0.000	0.000	0.000
209	A	215	ALA	0	0.015	0.022	12.455	0.674	0.674	0.000	0.000	0.000	0.000
210	A	216	SER	0	-0.010	-0.017	15.455	-0.896	-0.896	0.000	0.000	0.000	0.000
211	A	217	LEU	0	0.003	0.016	17.163	0.858	0.858	0.000	0.000	0.000	0.000
212	A	218	ASN	0	0.001	0.004	20.775	-0.639	-0.639	0.000	0.000	0.000	0.000
213	A	219	GLY	0	0.053	0.010	23.720	0.310	0.310	0.000	0.000	0.000	0.000
214	A	220	THR	0	-0.048	-0.030	25.490	-0.398	-0.398	0.000	0.000	0.000	0.000
215	A	221	SER	0	0.018	0.016	25.808	0.016	0.016	0.000	0.000	0.000	0.000
216	A	222	MET	0	0.022	0.030	21.212	-0.127	-0.127	0.000	0.000	0.000	0.000
217	A	223	ALA	0	-0.005	0.017	22.239	-0.494	-0.494	0.000	0.000	0.000	0.000
218	A	224	THR	0	0.000	-0.022	24.538	0.014	0.014	0.000	0.000	0.000	0.000
219	A	225	PRO	0	0.045	0.029	21.159	0.128	0.128	0.000	0.000	0.000	0.000
220	A	226	HIS	0	-0.005	-0.019	18.849	-1.003	-1.003	0.000	0.000	0.000	0.000
221	A	227	VAL	0	0.005	0.002	21.981	0.020	0.020	0.000	0.000	0.000	0.000
222	A	228	ALA	0	0.011	0.009	24.354	0.232	0.232	0.000	0.000	0.000	0.000
223	A	229	GLY	0	0.035	0.014	21.343	0.053	0.053	0.000	0.000	0.000	0.000
224	A	230	ALA	0	0.004	-0.010	22.283	0.054	0.054	0.000	0.000	0.000	0.000
225	A	231	ALA	0	0.008	-0.001	24.140	0.313	0.313	0.000	0.000	0.000	0.000
226	A	232	ALA	0	0.026	0.011	23.150	0.324	0.324	0.000	0.000	0.000	0.000
227	A	233	LEU	0	-0.049	-0.018	19.748	0.156	0.156	0.000	0.000	0.000	0.000
228	A	234	VAL	0	-0.005	0.001	23.920	0.304	0.304	0.000	0.000	0.000	0.000
229	A	235	LYS	1	0.837	0.910	27.598	10.206	10.206	0.000	0.000	0.000	0.000
230	A	236	GLN	0	0.039	0.021	22.313	-0.250	-0.250	0.000	0.000	0.000	0.000
231	A	237	LYS	1	0.840	0.934	26.620	10.956	10.956	0.000	0.000	0.000	0.000
232	A	238	ASN	0	-0.048	-0.021	28.089	0.552	0.552	0.000	0.000	0.000	0.000
233	A	239	PRO	0	0.077	0.031	30.039	0.202	0.202	0.000	0.000	0.000	0.000
234	A	240	SER	0	-0.015	-0.005	32.069	0.026	0.026	0.000	0.000	0.000	0.000
235	A	241	TRP	0	-0.039	-0.004	32.632	0.160	0.160	0.000	0.000	0.000	0.000
236	A	242	SER	0	0.042	0.007	34.728	-0.193	-0.193	0.000	0.000	0.000	0.000
237	A	243	ASN	0	0.006	-0.010	34.099	-0.055	-0.055	0.000	0.000	0.000	0.000
238	A	244	VAL	0	0.032	0.012	35.031	-0.165	-0.165	0.000	0.000	0.000	0.000
239	A	245	GLN	0	0.033	0.038	36.146	-0.037	-0.037	0.000	0.000	0.000	0.000
240	A	246	ILE	0	0.029	0.021	30.110	-0.117	-0.117	0.000	0.000	0.000	0.000
241	A	247	ARG	1	0.842	0.890	32.312	8.554	8.554	0.000	0.000	0.000	0.000
242	A	248	ASN	0	-0.014	-0.019	33.924	-0.109	-0.109	0.000	0.000	0.000	0.000
243	A	249	HIS	0	0.013	0.018	30.697	0.291	0.291	0.000	0.000	0.000	0.000
244	A	250	LEU	0	0.005	0.007	27.419	-0.161	-0.161	0.000	0.000	0.000	0.000
245	A	251	LYS	1	0.804	0.903	30.752	8.532	8.532	0.000	0.000	0.000	0.000
246	A	252	ASN	0	-0.016	-0.019	33.499	0.084	0.084	0.000	0.000	0.000	0.000
247	A	253	THR	0	-0.043	-0.033	29.818	-0.058	-0.058	0.000	0.000	0.000	0.000
248	A	254	ALA	0	-0.031	0.001	29.296	-0.381	-0.381	0.000	0.000	0.000	0.000
249	A	255	THR	0	-0.028	-0.018	28.190	0.195	0.195	0.000	0.000	0.000	0.000
250	A	256	SER	0	0.017	-0.003	30.155	-0.156	-0.156	0.000	0.000	0.000	0.000
251	A	257	LEU	0	0.000	-0.001	28.511	-0.168	-0.168	0.000	0.000	0.000	0.000
252	A	258	GLY	0	0.024	0.021	32.703	0.083	0.083	0.000	0.000	0.000	0.000
253	A	259	SER	0	-0.033	-0.013	36.413	0.083	0.083	0.000	0.000	0.000	0.000
254	A	260	THR	0	0.077	0.031	37.481	-0.087	-0.087	0.000	0.000	0.000	0.000
255	A	261	ASN	0	-0.010	-0.004	37.900	-0.096	-0.096	0.000	0.000	0.000	0.000
256	A	262	LEU	0	-0.006	-0.012	35.702	-0.050	-0.050	0.000	0.000	0.000	0.000
257	A	263	TYR	0	0.056	0.013	31.056	-0.362	-0.362	0.000	0.000	0.000	0.000
258	A	264	GLY	0	0.029	0.034	33.079	-0.262	-0.262	0.000	0.000	0.000	0.000
259	A	265	SER	0	-0.046	-0.059	33.174	0.277	0.277	0.000	0.000	0.000	0.000
260	A	266	GLY	0	-0.031	-0.005	31.558	0.007	0.007	0.000	0.000	0.000	0.000
261	A	267	LEU	0	-0.021	-0.012	23.669	-0.142	-0.142	0.000	0.000	0.000	0.000
262	A	268	VAL	0	0.023	0.007	24.068	0.126	0.126	0.000	0.000	0.000	0.000
263	A	269	ASN	0	0.023	0.007	24.188	-0.816	-0.816	0.000	0.000	0.000	0.000
264	A	270	ALA	0	0.052	0.018	21.326	0.390	0.390	0.000	0.000	0.000	0.000
265	A	271	GLU	-1	-0.789	-0.820	22.291	-11.726	-11.726	0.000	0.000	0.000	0.000
266	A	272	ALA	0	0.016	0.011	23.873	0.317	0.317	0.000	0.000	0.000	0.000
267	A	273	ALA	0	0.001	0.008	26.503	0.331	0.331	0.000	0.000	0.000	0.000
268	A	274	THR	0	-0.051	-0.058	23.916	0.105	0.105	0.000	0.000	0.000	0.000
269	A	275	ARG	0	-0.047	-0.045	26.832	0.218	0.218	0.000	0.000	0.000	0.000

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