FMO DATABASE

FMODB ID: Y7KZ2

Calculation Name: 1YLE-A-Xray549

Preferred Name:

Target Type:

Ligand Name: calcium ion | formic acid

Ligand 3-letter code: CA | FMT

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1YLE

Chain ID: A

ChEMBL ID:

UniProt ID: P80357

Base Structure: X-ray

Registration Date: 2025-10-11

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	342
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5082555.866145
FMO2-HF: Nuclear repulsion	4952424.433277
FMO2-HF: Total energy	-130131.432868
FMO2-MP2: Total energy	-130514.000464

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:GLY)

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

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.
-239.309	-238.232	-0.013	-0.421	-0.642	-0.001

Interaction energy analysis for fragmet #1(A:-1:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.845 / 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	1	MET	0	0.055	0.056	3.819	-1.198	-0.121	-0.013	-0.421	-0.642	-0.001
4	A	2	LEU	0	0.005	0.027	6.437	0.891	0.891	0.000	0.000	0.000	0.000
5	A	3	VAL	0	0.001	-0.010	8.676	1.558	1.558	0.000	0.000	0.000	0.000
6	A	4	MET	0	-0.052	-0.003	12.318	0.152	0.152	0.000	0.000	0.000	0.000
7	A	5	ARG	1	0.711	0.787	15.520	18.222	18.222	0.000	0.000	0.000	0.000
8	A	6	PRO	0	0.032	0.025	18.602	-0.148	-0.148	0.000	0.000	0.000	0.000
9	A	7	ALA	0	-0.008	0.010	21.070	-0.629	-0.629	0.000	0.000	0.000	0.000
10	A	8	GLN	0	-0.003	-0.007	20.574	0.673	0.673	0.000	0.000	0.000	0.000
11	A	9	ALA	0	0.006	-0.009	23.829	-0.245	-0.245	0.000	0.000	0.000	0.000
12	A	10	ALA	0	-0.037	-0.030	22.658	0.207	0.207	0.000	0.000	0.000	0.000
13	A	11	ASP	-1	-0.720	-0.830	19.803	-16.305	-16.305	0.000	0.000	0.000	0.000
14	A	12	LEU	0	-0.017	0.006	20.974	-0.464	-0.464	0.000	0.000	0.000	0.000
15	A	13	PRO	0	0.007	0.003	21.280	-0.029	-0.029	0.000	0.000	0.000	0.000
16	A	14	GLN	0	-0.008	-0.015	15.068	-1.089	-1.089	0.000	0.000	0.000	0.000
17	A	15	VAL	0	0.035	0.008	18.921	-0.392	-0.392	0.000	0.000	0.000	0.000
18	A	16	GLN	0	-0.021	-0.021	20.836	0.124	0.124	0.000	0.000	0.000	0.000
19	A	17	ARG	1	0.849	0.929	14.163	20.602	20.602	0.000	0.000	0.000	0.000
20	A	18	LEU	0	-0.038	-0.028	15.392	0.011	0.011	0.000	0.000	0.000	0.000
21	A	19	ALA	0	0.009	0.004	19.337	0.129	0.129	0.000	0.000	0.000	0.000
22	A	20	ALA	0	0.002	0.017	22.854	0.311	0.311	0.000	0.000	0.000	0.000
23	A	21	ASP	-1	-0.913	-0.944	17.982	-16.569	-16.569	0.000	0.000	0.000	0.000
24	A	22	SER	0	-0.089	-0.033	21.200	-0.013	-0.013	0.000	0.000	0.000	0.000
25	A	23	PRO	0	-0.027	-0.033	22.775	0.323	0.323	0.000	0.000	0.000	0.000
26	A	24	VAL	0	0.028	0.013	25.915	0.062	0.062	0.000	0.000	0.000	0.000
27	A	25	GLY	0	0.091	0.043	28.956	0.141	0.141	0.000	0.000	0.000	0.000
28	A	26	VAL	0	-0.085	-0.036	24.960	0.063	0.063	0.000	0.000	0.000	0.000
29	A	27	THR	0	0.068	0.039	27.801	-0.338	-0.338	0.000	0.000	0.000	0.000
30	A	28	SER	0	0.018	0.017	28.554	-0.061	-0.061	0.000	0.000	0.000	0.000
31	A	29	LEU	0	-0.103	-0.064	21.677	-0.222	-0.222	0.000	0.000	0.000	0.000
32	A	30	PRO	0	0.080	0.057	26.082	-0.290	-0.290	0.000	0.000	0.000	0.000
33	A	31	ASP	-1	-0.889	-0.950	26.721	-12.004	-12.004	0.000	0.000	0.000	0.000
34	A	32	ASP	-1	-0.819	-0.924	27.779	-9.284	-9.284	0.000	0.000	0.000	0.000
35	A	33	ALA	0	-0.019	-0.018	28.518	-0.166	-0.166	0.000	0.000	0.000	0.000
36	A	34	GLU	-1	-0.879	-0.942	29.566	-9.212	-9.212	0.000	0.000	0.000	0.000
37	A	35	ARG	0	-0.058	-0.038	30.935	-0.011	-0.011	0.000	0.000	0.000	0.000
38	A	36	LEU	0	-0.028	-0.009	24.868	-0.259	-0.259	0.000	0.000	0.000	0.000
39	A	37	ARG	1	0.834	0.925	27.119	10.917	10.917	0.000	0.000	0.000	0.000
40	A	38	ASP	-1	-0.762	-0.878	29.690	-9.399	-9.399	0.000	0.000	0.000	0.000
41	A	39	LYS	1	0.794	0.901	25.616	11.765	11.765	0.000	0.000	0.000	0.000
42	A	40	ILE	0	-0.080	-0.033	24.193	-0.240	-0.240	0.000	0.000	0.000	0.000
43	A	41	LEU	0	-0.001	0.002	27.611	-0.021	-0.021	0.000	0.000	0.000	0.000
44	A	42	ALA	0	0.041	0.022	30.977	0.140	0.140	0.000	0.000	0.000	0.000
45	A	43	SER	0	0.047	0.047	26.364	0.038	0.038	0.000	0.000	0.000	0.000
46	A	44	GLU	-1	-0.839	-0.932	27.192	-11.677	-11.677	0.000	0.000	0.000	0.000
47	A	45	ALA	0	-0.018	-0.006	29.276	0.110	0.110	0.000	0.000	0.000	0.000
48	A	46	SER	0	0.005	-0.012	30.694	0.292	0.292	0.000	0.000	0.000	0.000
49	A	47	PHE	0	-0.081	-0.050	24.729	0.018	0.018	0.000	0.000	0.000	0.000
50	A	48	ALA	0	0.037	0.021	29.643	0.068	0.068	0.000	0.000	0.000	0.000
51	A	49	ALA	0	-0.005	0.021	31.796	0.264	0.264	0.000	0.000	0.000	0.000
52	A	50	GLU	-1	-0.860	-0.936	29.853	-10.419	-10.419	0.000	0.000	0.000	0.000
53	A	51	VAL	0	-0.066	-0.044	33.804	0.023	0.023	0.000	0.000	0.000	0.000
54	A	52	SER	0	-0.070	-0.035	36.947	0.292	0.292	0.000	0.000	0.000	0.000
55	A	53	TYR	0	-0.005	-0.009	36.093	-0.235	-0.235	0.000	0.000	0.000	0.000
56	A	54	ASN	0	-0.149	-0.096	38.159	0.237	0.237	0.000	0.000	0.000	0.000
57	A	55	GLY	0	0.017	0.007	37.968	0.195	0.195	0.000	0.000	0.000	0.000
58	A	56	GLU	-1	-0.898	-0.936	37.413	-8.294	-8.294	0.000	0.000	0.000	0.000
59	A	57	GLU	-1	-0.775	-0.875	32.983	-8.930	-8.930	0.000	0.000	0.000	0.000
60	A	58	SER	0	-0.021	-0.016	30.415	-0.109	-0.109	0.000	0.000	0.000	0.000
61	A	59	TYR	0	0.023	0.014	26.740	-0.082	-0.082	0.000	0.000	0.000	0.000
62	A	60	PHE	0	0.025	-0.010	22.558	-0.210	-0.210	0.000	0.000	0.000	0.000
63	A	61	PHE	0	-0.007	-0.013	19.983	-0.063	-0.063	0.000	0.000	0.000	0.000
64	A	62	VAL	0	0.024	0.003	17.166	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	63	LEU	0	-0.042	-0.018	11.370	-0.238	-0.238	0.000	0.000	0.000	0.000
66	A	64	GLU	-1	-0.799	-0.878	12.478	-20.870	-20.870	0.000	0.000	0.000	0.000
67	A	65	ASP	-1	-0.768	-0.862	6.081	-49.808	-49.808	0.000	0.000	0.000	0.000
68	A	66	SER	0	-0.041	-0.046	8.409	1.410	1.410	0.000	0.000	0.000	0.000
69	A	67	ALA	0	-0.053	-0.028	7.362	1.308	1.308	0.000	0.000	0.000	0.000
70	A	68	SER	0	-0.062	-0.043	8.683	1.676	1.676	0.000	0.000	0.000	0.000
71	A	69	GLY	0	0.049	0.038	10.242	2.285	2.285	0.000	0.000	0.000	0.000
72	A	70	GLU	-1	-0.980	-0.979	10.033	-26.100	-26.100	0.000	0.000	0.000	0.000
73	A	71	LEU	0	-0.015	-0.009	11.557	-1.273	-1.273	0.000	0.000	0.000	0.000
74	A	72	VAL	0	0.021	0.009	9.072	0.476	0.476	0.000	0.000	0.000	0.000
75	A	73	GLY	0	0.002	-0.014	12.422	0.275	0.275	0.000	0.000	0.000	0.000
76	A	74	CYS	0	-0.009	0.016	15.393	-0.051	-0.051	0.000	0.000	0.000	0.000
77	A	75	SER	0	-0.026	-0.006	18.796	0.379	0.379	0.000	0.000	0.000	0.000
78	A	76	ALA	0	0.015	0.008	21.937	-0.044	-0.044	0.000	0.000	0.000	0.000
79	A	77	ILE	0	-0.037	-0.002	25.376	-0.035	-0.035	0.000	0.000	0.000	0.000
80	A	78	VAL	0	0.014	0.016	28.323	-0.068	-0.068	0.000	0.000	0.000	0.000
81	A	79	ALA	0	0.026	0.012	32.019	0.014	0.014	0.000	0.000	0.000	0.000
82	A	80	SER	0	0.024	0.023	34.094	0.124	0.124	0.000	0.000	0.000	0.000
83	A	81	ALA	0	0.005	0.006	36.423	-0.030	-0.030	0.000	0.000	0.000	0.000
84	A	82	GLY	0	0.033	-0.001	37.634	0.221	0.221	0.000	0.000	0.000	0.000
85	A	83	PHE	0	-0.066	-0.005	39.369	0.203	0.203	0.000	0.000	0.000	0.000
86	A	84	SER	0	0.014	0.000	39.205	0.092	0.092	0.000	0.000	0.000	0.000
87	A	85	GLU	-1	-0.965	-0.978	38.671	-8.022	-8.022	0.000	0.000	0.000	0.000
88	A	86	PRO	0	-0.033	-0.016	41.080	-0.146	-0.146	0.000	0.000	0.000	0.000
89	A	87	PHE	0	0.018	0.007	35.177	-0.072	-0.072	0.000	0.000	0.000	0.000
90	A	88	TYR	0	-0.010	-0.016	40.149	0.210	0.210	0.000	0.000	0.000	0.000
91	A	89	SER	0	0.063	0.039	39.024	-0.186	-0.186	0.000	0.000	0.000	0.000
92	A	90	PHE	0	-0.010	-0.007	41.433	0.265	0.265	0.000	0.000	0.000	0.000
93	A	91	ARG	1	0.821	0.887	42.753	6.495	6.495	0.000	0.000	0.000	0.000
94	A	92	ASN	0	0.012	0.014	43.639	0.317	0.317	0.000	0.000	0.000	0.000
95	A	93	GLU	-1	-0.784	-0.858	45.780	-6.413	-6.413	0.000	0.000	0.000	0.000
96	A	94	THR	0	-0.042	-0.035	48.992	0.040	0.040	0.000	0.000	0.000	0.000
97	A	95	PHE	0	0.030	0.026	52.164	0.077	0.077	0.000	0.000	0.000	0.000
98	A	96	VAL	0	-0.006	-0.020	55.869	-0.028	-0.028	0.000	0.000	0.000	0.000
99	A	97	HIS	0	0.010	0.016	58.788	0.060	0.060	0.000	0.000	0.000	0.000
100	A	98	ALA	0	0.018	0.012	61.682	0.009	0.009	0.000	0.000	0.000	0.000
101	A	99	SER	0	0.007	0.002	64.930	0.104	0.104	0.000	0.000	0.000	0.000
102	A	100	ARG	1	0.975	0.962	67.130	4.455	4.455	0.000	0.000	0.000	0.000
103	A	101	SER	0	-0.043	-0.020	70.361	0.035	0.035	0.000	0.000	0.000	0.000
104	A	102	LEU	0	0.007	0.000	67.182	0.039	0.039	0.000	0.000	0.000	0.000
105	A	103	SER	0	-0.034	-0.008	68.596	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	104	ILE	0	-0.014	0.007	62.724	-0.053	-0.053	0.000	0.000	0.000	0.000
107	A	105	HIS	0	0.012	-0.003	62.055	-0.013	-0.013	0.000	0.000	0.000	0.000
108	A	106	ASN	0	0.006	0.003	57.950	-0.127	-0.127	0.000	0.000	0.000	0.000
109	A	107	LYS	1	0.964	0.990	51.329	6.236	6.236	0.000	0.000	0.000	0.000
110	A	108	ILE	0	-0.032	-0.005	54.437	-0.055	-0.055	0.000	0.000	0.000	0.000
111	A	109	HIS	0	0.009	-0.010	47.356	0.056	0.056	0.000	0.000	0.000	0.000
112	A	110	VAL	0	-0.046	-0.034	50.402	0.085	0.085	0.000	0.000	0.000	0.000
113	A	111	LEU	0	0.020	0.018	44.624	-0.107	-0.107	0.000	0.000	0.000	0.000
114	A	112	SER	0	-0.006	-0.025	47.920	0.159	0.159	0.000	0.000	0.000	0.000
115	A	113	LEU	0	-0.020	0.033	44.345	-0.152	-0.152	0.000	0.000	0.000	0.000
116	A	114	CYS	0	-0.103	-0.032	44.664	0.119	0.119	0.000	0.000	0.000	0.000
117	A	115	HIS	0	0.079	0.028	43.435	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	116	ASP	-1	-0.776	-0.858	43.958	-6.972	-6.972	0.000	0.000	0.000	0.000
119	A	117	LEU	0	0.002	0.012	37.972	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	118	THR	0	-0.026	-0.026	39.679	-0.215	-0.215	0.000	0.000	0.000	0.000
121	A	119	GLY	0	-0.042	-0.008	40.592	0.119	0.119	0.000	0.000	0.000	0.000
122	A	120	ASN	0	-0.071	-0.041	36.799	-0.120	-0.120	0.000	0.000	0.000	0.000
123	A	121	SER	0	0.002	-0.006	32.543	-0.057	-0.057	0.000	0.000	0.000	0.000
124	A	122	LEU	0	0.005	0.011	31.800	-0.080	-0.080	0.000	0.000	0.000	0.000
125	A	123	LEU	0	-0.050	-0.023	26.263	-0.366	-0.366	0.000	0.000	0.000	0.000
126	A	124	THR	0	0.052	0.016	27.319	0.040	0.040	0.000	0.000	0.000	0.000
127	A	125	SER	0	0.016	-0.010	24.836	-0.422	-0.422	0.000	0.000	0.000	0.000
128	A	126	PHE	0	-0.018	-0.007	18.596	-0.671	-0.671	0.000	0.000	0.000	0.000
129	A	127	TYR	0	0.058	0.021	17.112	0.355	0.355	0.000	0.000	0.000	0.000
130	A	128	VAL	0	-0.045	-0.023	14.497	-0.708	-0.708	0.000	0.000	0.000	0.000
131	A	129	GLN	0	0.097	0.070	10.857	2.054	2.054	0.000	0.000	0.000	0.000
132	A	130	ARG	1	0.964	0.959	13.951	17.174	17.174	0.000	0.000	0.000	0.000
133	A	131	ASP	-1	-0.911	-0.951	8.621	-30.270	-30.270	0.000	0.000	0.000	0.000
134	A	132	LEU	0	-0.001	0.005	8.718	-1.703	-1.703	0.000	0.000	0.000	0.000
135	A	133	VAL	0	0.036	0.034	12.079	1.220	1.220	0.000	0.000	0.000	0.000
136	A	134	GLN	0	-0.040	-0.024	15.014	-0.137	-0.137	0.000	0.000	0.000	0.000
137	A	135	SER	0	-0.018	-0.007	11.000	-0.889	-0.889	0.000	0.000	0.000	0.000
138	A	136	VAL	0	0.009	-0.022	10.723	1.167	1.167	0.000	0.000	0.000	0.000
139	A	137	TYR	0	0.042	0.012	6.266	0.960	0.960	0.000	0.000	0.000	0.000
140	A	138	ALA	0	0.026	0.031	12.436	0.894	0.894	0.000	0.000	0.000	0.000
141	A	139	GLU	-1	-0.771	-0.874	15.787	-14.339	-14.339	0.000	0.000	0.000	0.000
142	A	140	LEU	0	-0.005	-0.012	12.737	0.834	0.834	0.000	0.000	0.000	0.000
143	A	141	ASN	0	-0.004	-0.014	15.482	0.751	0.751	0.000	0.000	0.000	0.000
144	A	142	SER	0	0.000	0.027	17.121	1.083	1.083	0.000	0.000	0.000	0.000
145	A	143	ARG	1	0.778	0.862	19.622	15.161	15.161	0.000	0.000	0.000	0.000
146	A	144	GLY	0	0.025	0.005	19.413	0.462	0.462	0.000	0.000	0.000	0.000
147	A	145	ARG	1	0.846	0.923	20.256	13.688	13.688	0.000	0.000	0.000	0.000
148	A	146	LEU	0	0.044	0.024	23.572	0.488	0.488	0.000	0.000	0.000	0.000
149	A	147	LEU	0	0.013	0.002	20.402	0.437	0.437	0.000	0.000	0.000	0.000
150	A	148	PHE	0	0.006	0.014	23.843	0.360	0.360	0.000	0.000	0.000	0.000
151	A	149	MET	0	-0.008	0.003	25.413	0.289	0.289	0.000	0.000	0.000	0.000
152	A	150	ALA	0	-0.006	-0.006	27.244	0.375	0.375	0.000	0.000	0.000	0.000
153	A	151	SER	0	-0.108	-0.067	26.105	0.235	0.235	0.000	0.000	0.000	0.000
154	A	152	HIS	1	0.797	0.918	26.741	11.338	11.338	0.000	0.000	0.000	0.000
155	A	153	PRO	0	0.039	0.026	31.380	0.041	0.041	0.000	0.000	0.000	0.000
156	A	154	GLU	-1	-0.898	-0.954	33.659	-8.092	-8.092	0.000	0.000	0.000	0.000
157	A	155	ARG	1	0.773	0.891	32.143	9.696	9.696	0.000	0.000	0.000	0.000
158	A	156	PHE	0	-0.034	-0.022	29.458	-0.276	-0.276	0.000	0.000	0.000	0.000
159	A	157	ALA	0	0.058	0.049	34.759	0.251	0.251	0.000	0.000	0.000	0.000
160	A	158	ASP	-1	-0.908	-0.958	35.386	-8.277	-8.277	0.000	0.000	0.000	0.000
161	A	159	ALA	0	-0.071	-0.035	36.211	-0.020	-0.020	0.000	0.000	0.000	0.000
162	A	160	VAL	0	-0.008	0.003	30.052	-0.068	-0.068	0.000	0.000	0.000	0.000
163	A	161	VAL	0	0.052	0.016	33.379	0.051	0.051	0.000	0.000	0.000	0.000
164	A	162	VAL	0	-0.040	-0.025	28.020	-0.385	-0.385	0.000	0.000	0.000	0.000
165	A	163	GLU	-1	-0.851	-0.923	31.311	-8.827	-8.827	0.000	0.000	0.000	0.000
166	A	164	ILE	0	-0.099	-0.048	27.527	-0.477	-0.477	0.000	0.000	0.000	0.000
167	A	165	VAL	0	0.031	0.030	27.553	0.218	0.218	0.000	0.000	0.000	0.000
168	A	166	GLY	0	0.114	0.039	30.454	-0.226	-0.226	0.000	0.000	0.000	0.000
169	A	167	TYR	0	-0.082	-0.031	32.050	-0.149	-0.149	0.000	0.000	0.000	0.000
170	A	168	SER	0	0.022	-0.004	32.265	0.204	0.204	0.000	0.000	0.000	0.000
171	A	169	ASP	-1	-0.802	-0.892	32.047	-9.312	-9.312	0.000	0.000	0.000	0.000
172	A	170	GLU	-1	-1.005	-1.015	28.202	-11.236	-11.236	0.000	0.000	0.000	0.000
173	A	171	GLN	0	-0.146	-0.076	31.402	0.046	0.046	0.000	0.000	0.000	0.000
174	A	172	GLY	0	-0.011	0.002	33.188	0.049	0.049	0.000	0.000	0.000	0.000
175	A	173	GLU	-1	-0.848	-0.916	33.978	-7.838	-7.838	0.000	0.000	0.000	0.000
176	A	174	SER	0	0.031	0.000	36.200	-0.127	-0.127	0.000	0.000	0.000	0.000
177	A	175	PRO	0	-0.035	-0.020	37.767	0.205	0.205	0.000	0.000	0.000	0.000
178	A	176	PHE	0	0.019	0.024	39.490	0.270	0.270	0.000	0.000	0.000	0.000
179	A	177	TRP	0	0.011	0.008	39.220	0.177	0.177	0.000	0.000	0.000	0.000
180	A	178	ASN	0	-0.037	-0.043	41.206	0.171	0.171	0.000	0.000	0.000	0.000
181	A	179	ALA	0	-0.028	0.003	43.655	0.205	0.205	0.000	0.000	0.000	0.000
182	A	180	VAL	0	-0.021	-0.007	44.010	0.209	0.209	0.000	0.000	0.000	0.000
183	A	181	GLY	0	0.039	0.016	43.672	0.132	0.132	0.000	0.000	0.000	0.000
184	A	182	ARG	1	0.818	0.910	41.533	7.624	7.624	0.000	0.000	0.000	0.000
185	A	183	ASN	0	-0.072	-0.049	45.121	0.176	0.176	0.000	0.000	0.000	0.000
186	A	184	PHE	0	-0.085	-0.043	47.750	0.213	0.213	0.000	0.000	0.000	0.000
187	A	185	PHE	0	-0.054	-0.033	43.676	0.104	0.104	0.000	0.000	0.000	0.000
188	A	186	ASP	-1	-0.860	-0.914	44.949	-7.152	-7.152	0.000	0.000	0.000	0.000
189	A	187	LEU	0	-0.023	0.008	40.818	0.006	0.006	0.000	0.000	0.000	0.000
190	A	188	ASN	0	0.030	0.013	37.512	-0.189	-0.189	0.000	0.000	0.000	0.000
191	A	189	TYR	0	0.016	-0.021	32.511	-0.115	-0.115	0.000	0.000	0.000	0.000
192	A	190	ILE	0	-0.001	0.004	31.701	-0.200	-0.200	0.000	0.000	0.000	0.000
193	A	191	GLU	-1	-0.942	-0.977	34.607	-8.157	-8.157	0.000	0.000	0.000	0.000
194	A	192	ALA	0	-0.004	0.005	37.348	0.008	0.008	0.000	0.000	0.000	0.000
195	A	193	GLU	-1	-0.793	-0.916	32.800	-9.290	-9.290	0.000	0.000	0.000	0.000
196	A	194	LYS	1	0.902	0.948	31.525	9.672	9.672	0.000	0.000	0.000	0.000
197	A	195	LEU	0	-0.053	-0.028	34.288	-0.029	-0.029	0.000	0.000	0.000	0.000
198	A	196	SER	0	-0.029	-0.003	35.780	0.124	0.124	0.000	0.000	0.000	0.000
199	A	197	GLY	0	0.052	0.027	32.697	0.017	0.017	0.000	0.000	0.000	0.000
200	A	198	LEU	0	-0.064	-0.016	32.859	-0.191	-0.191	0.000	0.000	0.000	0.000
201	A	199	LYS	0	-0.055	-0.039	34.490	0.208	0.208	0.000	0.000	0.000	0.000
202	A	200	SER	0	-0.015	0.005	36.823	0.378	0.378	0.000	0.000	0.000	0.000
203	A	201	ARG	1	0.870	0.916	38.790	8.229	8.229	0.000	0.000	0.000	0.000
204	A	202	THR	0	-0.009	0.002	40.419	0.179	0.179	0.000	0.000	0.000	0.000
205	A	203	PHE	0	-0.018	-0.003	43.342	0.037	0.037	0.000	0.000	0.000	0.000
206	A	204	LEU	0	0.057	0.027	43.991	-0.008	-0.008	0.000	0.000	0.000	0.000
207	A	205	ALA	0	0.007	-0.002	47.626	0.111	0.111	0.000	0.000	0.000	0.000
208	A	206	GLU	-1	-0.878	-0.951	51.224	-6.249	-6.249	0.000	0.000	0.000	0.000
209	A	207	LEU	0	-0.072	-0.054	52.462	0.165	0.165	0.000	0.000	0.000	0.000
210	A	208	MET	0	0.037	0.037	44.333	0.042	0.042	0.000	0.000	0.000	0.000
211	A	209	PRO	0	-0.004	-0.017	48.617	-0.095	-0.095	0.000	0.000	0.000	0.000
212	A	210	HIS	0	-0.027	0.005	49.826	-0.021	-0.021	0.000	0.000	0.000	0.000
213	A	211	TYR	0	-0.048	-0.035	53.058	0.106	0.106	0.000	0.000	0.000	0.000
214	A	212	PRO	0	-0.030	-0.012	51.965	-0.078	-0.078	0.000	0.000	0.000	0.000
215	A	213	ILE	0	0.032	0.025	47.879	0.115	0.115	0.000	0.000	0.000	0.000
216	A	214	TYR	0	-0.029	-0.027	50.389	-0.051	-0.051	0.000	0.000	0.000	0.000
217	A	215	VAL	0	0.070	0.038	47.006	-0.013	-0.013	0.000	0.000	0.000	0.000
218	A	216	PRO	0	-0.042	-0.035	49.476	-0.015	-0.015	0.000	0.000	0.000	0.000
219	A	217	LEU	0	-0.064	-0.025	51.857	0.116	0.116	0.000	0.000	0.000	0.000
220	A	218	LEU	0	0.017	0.032	45.737	0.009	0.009	0.000	0.000	0.000	0.000
221	A	219	PRO	0	0.016	-0.003	46.914	0.036	0.036	0.000	0.000	0.000	0.000
222	A	220	ASP	-1	-0.882	-0.932	46.472	-6.693	-6.693	0.000	0.000	0.000	0.000
223	A	221	ALA	0	0.028	0.008	42.338	-0.110	-0.110	0.000	0.000	0.000	0.000
224	A	222	ALA	0	-0.028	-0.011	41.683	-0.210	-0.210	0.000	0.000	0.000	0.000
225	A	223	GLN	0	-0.038	-0.030	42.534	-0.126	-0.126	0.000	0.000	0.000	0.000
226	A	224	GLU	-1	-0.958	-0.981	40.930	-7.605	-7.605	0.000	0.000	0.000	0.000
227	A	225	SER	0	-0.057	-0.042	38.176	-0.215	-0.215	0.000	0.000	0.000	0.000
228	A	226	MET	0	-0.008	0.005	37.878	-0.105	-0.105	0.000	0.000	0.000	0.000
229	A	227	GLY	0	-0.017	-0.006	36.856	0.021	0.021	0.000	0.000	0.000	0.000
230	A	228	GLN	0	-0.069	-0.018	34.531	-0.443	-0.443	0.000	0.000	0.000	0.000
231	A	229	VAL	0	0.023	0.000	28.878	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	230	HIS	0	0.046	0.031	27.215	-0.369	-0.369	0.000	0.000	0.000	0.000
233	A	231	PRO	0	0.010	-0.009	26.910	-0.392	-0.392	0.000	0.000	0.000	0.000
234	A	232	ARG	1	0.784	0.876	20.320	13.636	13.636	0.000	0.000	0.000	0.000
235	A	233	ALA	0	0.015	0.011	22.783	-0.653	-0.653	0.000	0.000	0.000	0.000
236	A	234	GLN	0	-0.021	-0.008	25.123	0.252	0.252	0.000	0.000	0.000	0.000
237	A	235	ILE	0	-0.022	-0.014	18.551	-0.147	-0.147	0.000	0.000	0.000	0.000
238	A	236	THR	0	-0.011	-0.017	22.359	-0.227	-0.227	0.000	0.000	0.000	0.000
239	A	237	PHE	0	0.057	0.032	23.772	0.184	0.184	0.000	0.000	0.000	0.000
240	A	238	ASP	-1	-0.833	-0.918	23.751	-12.149	-12.149	0.000	0.000	0.000	0.000
241	A	239	ILE	0	-0.087	-0.047	19.129	-0.009	-0.009	0.000	0.000	0.000	0.000
242	A	240	LEU	0	-0.019	-0.010	23.168	0.083	0.083	0.000	0.000	0.000	0.000
243	A	241	MET	0	0.005	0.020	26.476	0.424	0.424	0.000	0.000	0.000	0.000
244	A	242	ARG	1	0.816	0.907	20.506	14.238	14.238	0.000	0.000	0.000	0.000
245	A	243	GLU	-1	-0.805	-0.873	24.155	-12.623	-12.623	0.000	0.000	0.000	0.000
246	A	244	GLY	0	0.013	0.015	26.953	0.219	0.219	0.000	0.000	0.000	0.000
247	A	245	PHE	0	-0.050	-0.027	28.196	0.218	0.218	0.000	0.000	0.000	0.000
248	A	246	GLU	-1	-0.916	-0.955	31.670	-8.636	-8.636	0.000	0.000	0.000	0.000
249	A	247	THR	0	-0.048	-0.027	34.604	-0.063	-0.063	0.000	0.000	0.000	0.000
250	A	248	ASP	-1	-0.845	-0.913	36.118	-7.817	-7.817	0.000	0.000	0.000	0.000
251	A	249	ASN	0	-0.112	-0.067	38.818	-0.058	-0.058	0.000	0.000	0.000	0.000
252	A	250	TYR	0	-0.045	-0.060	39.625	0.234	0.234	0.000	0.000	0.000	0.000
253	A	251	ILE	0	-0.072	-0.029	38.100	-0.207	-0.207	0.000	0.000	0.000	0.000
254	A	252	ASP	-1	-0.685	-0.827	35.767	-8.506	-8.506	0.000	0.000	0.000	0.000
255	A	253	ILE	0	-0.071	-0.047	37.932	0.229	0.229	0.000	0.000	0.000	0.000
256	A	254	PHE	0	-0.033	-0.019	37.115	0.289	0.289	0.000	0.000	0.000	0.000
257	A	255	ASP	-1	-0.780	-0.903	33.713	-9.330	-9.330	0.000	0.000	0.000	0.000
258	A	256	GLY	0	-0.018	0.011	37.259	0.011	0.011	0.000	0.000	0.000	0.000
259	A	257	GLY	0	0.060	0.016	34.118	0.024	0.024	0.000	0.000	0.000	0.000
260	A	258	PRO	0	-0.078	-0.022	32.726	0.227	0.227	0.000	0.000	0.000	0.000
261	A	259	THR	0	0.046	0.024	33.676	-0.302	-0.302	0.000	0.000	0.000	0.000
262	A	260	LEU	0	-0.076	-0.033	29.628	0.074	0.074	0.000	0.000	0.000	0.000
263	A	261	HIS	0	-0.028	-0.029	33.597	0.085	0.085	0.000	0.000	0.000	0.000
264	A	262	ALA	0	0.071	0.034	32.372	-0.050	-0.050	0.000	0.000	0.000	0.000
265	A	263	ARG	1	0.897	0.945	34.439	8.099	8.099	0.000	0.000	0.000	0.000
266	A	264	THR	0	0.060	0.015	32.577	-0.142	-0.142	0.000	0.000	0.000	0.000
267	A	265	SER	0	-0.060	-0.039	32.574	-0.263	-0.263	0.000	0.000	0.000	0.000
268	A	266	GLY	0	-0.022	-0.014	33.895	0.057	0.057	0.000	0.000	0.000	0.000
269	A	267	ILE	0	0.028	0.041	27.938	-0.201	-0.201	0.000	0.000	0.000	0.000
270	A	268	ARG	1	0.835	0.906	22.936	12.655	12.655	0.000	0.000	0.000	0.000
271	A	269	SER	0	-0.080	-0.079	23.427	-0.254	-0.254	0.000	0.000	0.000	0.000
272	A	270	ILE	0	-0.003	0.010	25.389	-0.177	-0.177	0.000	0.000	0.000	0.000
273	A	271	ALA	0	0.037	0.032	28.530	-0.021	-0.021	0.000	0.000	0.000	0.000
274	A	272	GLN	0	-0.059	-0.036	27.253	-0.114	-0.114	0.000	0.000	0.000	0.000
275	A	273	SER	0	-0.080	-0.026	25.246	-0.286	-0.286	0.000	0.000	0.000	0.000
276	A	274	ARG	1	0.911	0.944	25.676	10.961	10.961	0.000	0.000	0.000	0.000
277	A	275	VAL	0	0.035	0.023	25.702	-0.488	-0.488	0.000	0.000	0.000	0.000
278	A	276	VAL	0	-0.066	-0.033	24.851	0.427	0.427	0.000	0.000	0.000	0.000
279	A	277	PRO	0	0.029	0.026	25.500	-0.375	-0.375	0.000	0.000	0.000	0.000
280	A	278	VAL	0	0.013	-0.001	21.806	-0.251	-0.251	0.000	0.000	0.000	0.000
281	A	279	LYS	1	0.890	0.948	23.188	13.010	13.010	0.000	0.000	0.000	0.000
282	A	280	ILE	0	0.025	0.017	19.652	-0.561	-0.561	0.000	0.000	0.000	0.000
283	A	281	GLY	0	-0.013	-0.014	19.831	0.752	0.752	0.000	0.000	0.000	0.000
284	A	282	GLU	-1	-0.885	-0.935	15.138	-20.188	-20.188	0.000	0.000	0.000	0.000
285	A	283	ALA	0	0.007	0.001	14.473	0.730	0.730	0.000	0.000	0.000	0.000
286	A	284	PRO	0	-0.067	-0.023	16.563	0.643	0.643	0.000	0.000	0.000	0.000
287	A	285	LYS	1	0.792	0.862	18.074	13.503	13.503	0.000	0.000	0.000	0.000
288	A	286	SER	0	0.005	-0.012	14.579	-0.842	-0.842	0.000	0.000	0.000	0.000
289	A	287	GLY	0	-0.055	-0.037	16.143	1.269	1.269	0.000	0.000	0.000	0.000
290	A	288	ARG	1	0.922	0.968	16.682	13.819	13.819	0.000	0.000	0.000	0.000
291	A	289	PRO	0	0.035	0.019	13.269	0.048	0.048	0.000	0.000	0.000	0.000
292	A	290	TYR	0	-0.032	-0.017	15.230	1.741	1.741	0.000	0.000	0.000	0.000
293	A	291	LEU	0	0.022	0.028	15.489	-1.367	-1.367	0.000	0.000	0.000	0.000
294	A	292	VAL	0	-0.018	-0.025	16.462	1.231	1.231	0.000	0.000	0.000	0.000
295	A	293	THR	0	0.010	0.000	17.331	-0.582	-0.582	0.000	0.000	0.000	0.000
296	A	294	ASN	0	0.043	0.003	19.970	0.764	0.764	0.000	0.000	0.000	0.000
297	A	295	GLY	0	-0.023	0.001	21.975	0.510	0.510	0.000	0.000	0.000	0.000
298	A	296	GLN	0	-0.045	-0.025	23.684	0.587	0.587	0.000	0.000	0.000	0.000
299	A	297	LEU	0	-0.030	-0.013	25.658	-0.219	-0.219	0.000	0.000	0.000	0.000
300	A	298	GLN	0	0.060	0.022	26.052	-0.255	-0.255	0.000	0.000	0.000	0.000
301	A	299	ASP	-1	-0.927	-0.955	23.706	-13.193	-13.193	0.000	0.000	0.000	0.000
302	A	300	PHE	0	-0.039	-0.010	20.102	-0.584	-0.584	0.000	0.000	0.000	0.000
303	A	301	ARG	1	0.924	0.956	17.120	15.352	15.352	0.000	0.000	0.000	0.000
304	A	302	ALA	0	-0.014	-0.010	16.861	0.731	0.731	0.000	0.000	0.000	0.000
305	A	303	VAL	0	0.027	0.021	12.054	-1.218	-1.218	0.000	0.000	0.000	0.000
306	A	304	VAL	0	-0.001	0.000	10.832	1.618	1.618	0.000	0.000	0.000	0.000
307	A	305	LEU	0	0.003	-0.001	11.135	-1.580	-1.580	0.000	0.000	0.000	0.000
308	A	306	ASP	-1	-0.799	-0.874	12.140	-18.908	-18.908	0.000	0.000	0.000	0.000
309	A	307	LEU	0	-0.020	-0.013	13.679	0.350	0.350	0.000	0.000	0.000	0.000
310	A	308	ASP	-1	-0.829	-0.893	17.180	-12.574	-12.574	0.000	0.000	0.000	0.000
311	A	309	TRP	0	-0.033	-0.034	20.394	0.565	0.565	0.000	0.000	0.000	0.000
312	A	310	ALA	0	0.014	0.005	22.244	0.026	0.026	0.000	0.000	0.000	0.000
313	A	311	PRO	0	0.007	-0.012	25.679	0.068	0.068	0.000	0.000	0.000	0.000
314	A	312	GLY	0	0.004	0.015	28.477	0.167	0.167	0.000	0.000	0.000	0.000
315	A	313	LYS	1	0.873	0.956	24.029	12.652	12.652	0.000	0.000	0.000	0.000
316	A	314	PRO	0	0.029	0.018	25.981	-0.205	-0.205	0.000	0.000	0.000	0.000
317	A	315	VAL	0	-0.004	0.003	19.968	-0.161	-0.161	0.000	0.000	0.000	0.000
318	A	316	ALA	0	-0.044	-0.023	20.292	0.281	0.281	0.000	0.000	0.000	0.000
319	A	317	LEU	0	0.041	0.014	16.675	-0.646	-0.646	0.000	0.000	0.000	0.000
320	A	318	SER	0	0.072	0.038	12.740	0.924	0.924	0.000	0.000	0.000	0.000
321	A	319	VAL	0	0.026	-0.009	15.507	0.020	0.020	0.000	0.000	0.000	0.000
322	A	320	GLU	-1	-0.925	-0.951	8.614	-32.467	-32.467	0.000	0.000	0.000	0.000
323	A	321	ALA	0	0.019	0.000	13.120	-0.238	-0.238	0.000	0.000	0.000	0.000
324	A	322	ALA	0	-0.041	-0.025	13.993	0.622	0.622	0.000	0.000	0.000	0.000
325	A	323	GLU	-1	-0.909	-0.946	15.462	-16.690	-16.690	0.000	0.000	0.000	0.000
326	A	324	ALA	0	-0.016	-0.008	12.752	0.408	0.408	0.000	0.000	0.000	0.000
327	A	325	LEU	0	-0.042	-0.025	14.804	0.466	0.466	0.000	0.000	0.000	0.000
328	A	326	GLY	0	0.049	0.040	17.651	0.914	0.914	0.000	0.000	0.000	0.000
329	A	327	VAL	0	-0.074	-0.036	19.694	0.950	0.950	0.000	0.000	0.000	0.000
330	A	328	GLY	0	0.065	0.018	21.694	-0.369	-0.369	0.000	0.000	0.000	0.000
331	A	329	GLU	-1	-0.961	-0.998	24.449	-10.761	-10.761	0.000	0.000	0.000	0.000
332	A	330	GLY	0	-0.032	-0.015	26.978	0.226	0.226	0.000	0.000	0.000	0.000
333	A	331	ALA	0	0.008	0.025	24.777	0.248	0.248	0.000	0.000	0.000	0.000
334	A	332	SER	0	-0.047	-0.047	25.614	0.242	0.242	0.000	0.000	0.000	0.000
335	A	333	VAL	0	0.029	0.027	20.150	-0.243	-0.243	0.000	0.000	0.000	0.000
336	A	334	ARG	1	0.870	0.939	23.042	11.754	11.754	0.000	0.000	0.000	0.000
337	A	335	LEU	0	-0.031	-0.007	20.075	-0.723	-0.723	0.000	0.000	0.000	0.000
338	A	336	VAL	0	0.050	0.018	20.881	0.831	0.831	0.000	0.000	0.000	0.000
339	A	337	ALA	0	-0.038	-0.014	19.947	-0.789	-0.789	0.000	0.000	0.000	0.000
340	A	338	VAL	0	0.015	0.006	15.334	0.272	0.272	0.000	0.000	0.000	0.000
341	A	339	GLY	0	-0.032	-0.010	18.816	0.606	0.606	0.000	0.000	0.000	0.000
342	A	340	SER	-1	-0.829	-0.905	20.173	-13.373	-13.373	0.000	0.000	0.000	0.000

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