FMO DATABASE

FMODB ID: Y9182

Calculation Name: 1FID-A-Xray547

Preferred Name: Fibrinogen

Target Type: PROTEIN FAMILY

Ligand Name: calcium ion

Ligand 3-letter code: CA

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1FID

Chain ID: A

ChEMBL ID: CHEMBL2364709

UniProt ID: P02679

Base Structure: X-ray

Registration Date: 2025-09-02

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	257
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3597824.758394
FMO2-HF: Nuclear repulsion	3494453.487714
FMO2-HF: Total energy	-103371.27068
FMO2-MP2: Total energy	-103672.672348

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:144:GLN)

Summations of interaction energy for fragment #1(A:144: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.
-65.133	-60.958	0.926	-2.132	-2.97	-0.014

Interaction energy analysis for fragmet #1(A:144:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.828 / q_NPA : 0.902

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	146	HIS	0	-0.038	-0.008	3.035	-19.324	-16.551	0.056	-1.554	-1.276	-0.011
23	A	166	LEU	0	-0.049	-0.020	3.321	3.416	4.023	0.017	-0.139	-0.485	0.000
76	A	220	PRO	0	-0.049	-0.047	2.610	-0.438	0.346	0.854	-0.434	-1.204	-0.003
77	A	221	THR	0	0.024	-0.007	5.328	-0.210	-0.199	-0.001	-0.005	-0.005	0.000
4	A	147	ASP	-1	-0.897	-0.957	5.461	-36.072	-36.072	0.000	0.000	0.000	0.000
5	A	148	ILE	0	-0.054	-0.010	8.356	3.496	3.496	0.000	0.000	0.000	0.000
6	A	149	THR	0	0.013	-0.005	11.352	0.036	0.036	0.000	0.000	0.000	0.000
7	A	150	GLY	0	0.018	-0.017	13.484	1.073	1.073	0.000	0.000	0.000	0.000
8	A	151	LYS	1	0.851	0.930	16.841	13.986	13.986	0.000	0.000	0.000	0.000
9	A	152	ASP	-1	-0.755	-0.857	17.538	-14.773	-14.773	0.000	0.000	0.000	0.000
10	A	153	CYS	0	-0.009	-0.001	10.318	1.930	1.930	0.000	0.000	0.000	0.000
11	A	154	GLN	0	0.010	0.015	15.652	-0.349	-0.349	0.000	0.000	0.000	0.000
12	A	155	ASP	-1	-0.878	-0.942	18.462	-15.872	-15.872	0.000	0.000	0.000	0.000
13	A	156	ILE	0	-0.016	0.004	11.787	0.145	0.145	0.000	0.000	0.000	0.000
14	A	157	ALA	0	0.031	0.006	14.968	-0.403	-0.403	0.000	0.000	0.000	0.000
15	A	158	ASN	0	-0.021	-0.013	16.053	0.213	0.213	0.000	0.000	0.000	0.000
16	A	159	LYS	1	0.778	0.894	15.947	18.216	18.216	0.000	0.000	0.000	0.000
17	A	160	GLY	0	0.003	0.014	16.326	-0.181	-0.181	0.000	0.000	0.000	0.000
18	A	161	ALA	0	-0.036	-0.013	11.390	-0.951	-0.951	0.000	0.000	0.000	0.000
19	A	162	LYS	1	0.951	0.964	11.717	20.426	20.426	0.000	0.000	0.000	0.000
20	A	163	GLN	0	0.016	0.021	8.135	0.148	0.148	0.000	0.000	0.000	0.000
21	A	164	SER	0	0.071	0.064	10.011	0.691	0.691	0.000	0.000	0.000	0.000
22	A	165	GLY	0	0.038	0.021	6.510	-4.352	-4.352	0.000	0.000	0.000	0.000
24	A	167	TYR	0	0.033	-0.009	6.225	-7.326	-7.326	0.000	0.000	0.000	0.000
25	A	168	PHE	0	0.048	0.019	7.915	2.281	2.281	0.000	0.000	0.000	0.000
26	A	169	ILE	0	-0.001	0.016	11.381	0.564	0.564	0.000	0.000	0.000	0.000
27	A	170	LYS	1	0.955	0.973	15.020	15.606	15.606	0.000	0.000	0.000	0.000
28	A	171	PRO	0	-0.013	0.010	17.737	0.505	0.505	0.000	0.000	0.000	0.000
29	A	172	LEU	0	0.044	0.000	20.870	0.299	0.299	0.000	0.000	0.000	0.000
30	A	173	LYS	1	0.835	0.920	24.394	10.735	10.735	0.000	0.000	0.000	0.000
31	A	174	ALA	0	0.022	0.026	21.741	0.290	0.290	0.000	0.000	0.000	0.000
32	A	175	ASN	0	-0.063	-0.032	22.425	-0.211	-0.211	0.000	0.000	0.000	0.000
33	A	176	GLN	0	0.006	0.014	18.240	-0.392	-0.392	0.000	0.000	0.000	0.000
34	A	177	GLN	0	-0.011	-0.024	14.493	-0.451	-0.451	0.000	0.000	0.000	0.000
35	A	178	PHE	0	0.005	0.003	12.113	0.298	0.298	0.000	0.000	0.000	0.000
36	A	179	LEU	0	-0.003	0.006	5.605	-0.499	-0.499	0.000	0.000	0.000	0.000
37	A	180	VAL	0	0.017	0.002	9.770	2.117	2.117	0.000	0.000	0.000	0.000
38	A	181	TYR	0	0.032	0.018	8.364	-3.361	-3.361	0.000	0.000	0.000	0.000
39	A	183	GLU	-1	-0.816	-0.911	11.472	-19.152	-19.152	0.000	0.000	0.000	0.000
40	A	184	ILE	0	-0.055	-0.030	11.815	1.396	1.396	0.000	0.000	0.000	0.000
41	A	185	ASP	-1	-0.762	-0.863	14.597	-15.879	-15.879	0.000	0.000	0.000	0.000
42	A	186	GLY	0	-0.006	-0.012	17.336	-0.145	-0.145	0.000	0.000	0.000	0.000
43	A	187	SER	0	-0.037	-0.014	19.362	0.728	0.728	0.000	0.000	0.000	0.000
44	A	188	GLY	0	-0.018	0.002	18.703	0.542	0.542	0.000	0.000	0.000	0.000
45	A	189	ASN	0	-0.026	-0.014	19.727	0.679	0.679	0.000	0.000	0.000	0.000
46	A	190	GLY	0	0.036	0.001	16.352	-1.052	-1.052	0.000	0.000	0.000	0.000
47	A	191	TRP	0	0.003	-0.003	17.124	0.771	0.771	0.000	0.000	0.000	0.000
48	A	192	THR	0	0.001	-0.021	15.208	-1.640	-1.640	0.000	0.000	0.000	0.000
49	A	193	VAL	0	-0.005	-0.008	13.834	1.256	1.256	0.000	0.000	0.000	0.000
50	A	194	PHE	0	-0.029	-0.025	14.789	-0.686	-0.686	0.000	0.000	0.000	0.000
51	A	195	GLN	0	-0.004	0.008	17.108	-0.115	-0.115	0.000	0.000	0.000	0.000
52	A	196	LYS	1	0.899	0.954	14.465	17.284	17.284	0.000	0.000	0.000	0.000
53	A	197	ARG	1	0.851	0.924	16.967	12.863	12.863	0.000	0.000	0.000	0.000
54	A	198	LEU	0	-0.109	-0.077	14.539	-0.242	-0.242	0.000	0.000	0.000	0.000
55	A	199	ASP	-1	-0.826	-0.884	17.103	-15.846	-15.846	0.000	0.000	0.000	0.000
56	A	200	GLY	0	0.012	0.015	20.011	0.455	0.455	0.000	0.000	0.000	0.000
57	A	201	SER	0	-0.128	-0.079	16.548	0.122	0.122	0.000	0.000	0.000	0.000
58	A	202	VAL	0	-0.085	-0.040	15.376	-0.210	-0.210	0.000	0.000	0.000	0.000
59	A	203	ASP	-1	-0.807	-0.897	18.542	-11.130	-11.130	0.000	0.000	0.000	0.000
60	A	204	PHE	0	0.016	-0.002	18.631	-0.437	-0.437	0.000	0.000	0.000	0.000
61	A	205	LYS	1	0.874	0.966	22.829	9.229	9.229	0.000	0.000	0.000	0.000
62	A	206	LYS	1	0.776	0.886	19.164	12.655	12.655	0.000	0.000	0.000	0.000
63	A	207	ASN	0	0.050	0.015	23.788	-0.041	-0.041	0.000	0.000	0.000	0.000
64	A	208	TRP	0	-0.005	-0.032	24.389	-0.410	-0.410	0.000	0.000	0.000	0.000
65	A	209	ILE	0	-0.017	-0.008	22.110	-0.247	-0.247	0.000	0.000	0.000	0.000
66	A	210	GLN	0	0.045	0.020	20.143	-0.288	-0.288	0.000	0.000	0.000	0.000
67	A	211	TYR	0	0.029	-0.002	19.665	-0.724	-0.724	0.000	0.000	0.000	0.000
68	A	212	LYS	1	0.845	0.935	21.266	10.480	10.480	0.000	0.000	0.000	0.000
69	A	213	GLU	-1	-0.922	-0.971	17.822	-12.739	-12.739	0.000	0.000	0.000	0.000
70	A	214	GLY	0	-0.030	-0.016	15.941	-0.832	-0.832	0.000	0.000	0.000	0.000
71	A	215	PHE	0	-0.071	-0.029	14.948	-0.068	-0.068	0.000	0.000	0.000	0.000
72	A	216	GLY	0	0.039	0.020	13.989	-0.097	-0.097	0.000	0.000	0.000	0.000
73	A	217	HIS	0	0.006	-0.008	9.223	-1.248	-1.248	0.000	0.000	0.000	0.000
74	A	218	LEU	0	0.000	0.029	7.300	-0.169	-0.169	0.000	0.000	0.000	0.000
75	A	219	SER	0	0.033	-0.007	5.675	-1.714	-1.714	0.000	0.000	0.000	0.000
78	A	222	GLY	0	0.026	0.027	8.563	2.342	2.342	0.000	0.000	0.000	0.000
79	A	223	THR	0	-0.053	-0.019	10.346	1.368	1.368	0.000	0.000	0.000	0.000
80	A	224	THR	0	0.004	-0.007	10.110	-0.471	-0.471	0.000	0.000	0.000	0.000
81	A	225	GLU	-1	-0.667	-0.822	12.522	-14.239	-14.239	0.000	0.000	0.000	0.000
82	A	226	PHE	0	-0.053	-0.032	12.202	-0.704	-0.704	0.000	0.000	0.000	0.000
83	A	227	TRP	0	0.024	0.022	14.998	0.376	0.376	0.000	0.000	0.000	0.000
84	A	228	LEU	0	-0.023	-0.013	13.470	-0.215	-0.215	0.000	0.000	0.000	0.000
85	A	229	GLY	0	0.033	0.020	15.769	-0.323	-0.323	0.000	0.000	0.000	0.000
86	A	230	ASN	0	-0.016	-0.014	18.587	-0.476	-0.476	0.000	0.000	0.000	0.000
87	A	231	GLU	-1	-0.824	-0.884	20.927	-11.371	-11.371	0.000	0.000	0.000	0.000
88	A	232	LYS	1	0.884	0.949	13.990	16.766	16.766	0.000	0.000	0.000	0.000
89	A	233	ILE	0	0.033	0.018	19.168	-0.080	-0.080	0.000	0.000	0.000	0.000
90	A	234	HIS	1	0.852	0.949	21.101	11.278	11.278	0.000	0.000	0.000	0.000
91	A	235	LEU	0	-0.027	-0.001	20.543	0.210	0.210	0.000	0.000	0.000	0.000
92	A	236	ILE	0	-0.021	-0.018	17.228	0.115	0.115	0.000	0.000	0.000	0.000
93	A	237	SER	0	-0.014	-0.022	21.664	0.373	0.373	0.000	0.000	0.000	0.000
94	A	238	THR	0	-0.046	-0.033	24.753	0.578	0.578	0.000	0.000	0.000	0.000
95	A	239	GLN	0	0.027	0.017	21.159	0.434	0.434	0.000	0.000	0.000	0.000
96	A	240	SER	0	-0.054	-0.035	26.103	0.221	0.221	0.000	0.000	0.000	0.000
97	A	241	ALA	0	0.048	0.019	28.859	0.090	0.090	0.000	0.000	0.000	0.000
98	A	242	ILE	0	-0.025	-0.004	27.134	0.212	0.212	0.000	0.000	0.000	0.000
99	A	243	PRO	0	0.009	0.017	28.321	-0.301	-0.301	0.000	0.000	0.000	0.000
100	A	244	TYR	0	-0.018	-0.039	22.149	-0.137	-0.137	0.000	0.000	0.000	0.000
101	A	245	ALA	0	-0.013	-0.003	25.918	0.541	0.541	0.000	0.000	0.000	0.000
102	A	246	LEU	0	-0.055	-0.019	23.231	-0.634	-0.634	0.000	0.000	0.000	0.000
103	A	247	ARG	1	0.823	0.881	22.999	12.657	12.657	0.000	0.000	0.000	0.000
104	A	248	VAL	0	-0.001	0.002	22.953	-0.634	-0.634	0.000	0.000	0.000	0.000
105	A	249	GLU	-1	-0.816	-0.905	20.248	-14.660	-14.660	0.000	0.000	0.000	0.000
106	A	250	LEU	0	0.002	0.006	23.078	-0.355	-0.355	0.000	0.000	0.000	0.000
107	A	251	GLU	-1	-0.774	-0.880	22.236	-13.709	-13.709	0.000	0.000	0.000	0.000
108	A	252	ASP	-1	-0.734	-0.842	25.175	-9.922	-9.922	0.000	0.000	0.000	0.000
109	A	253	TRP	0	0.024	0.010	25.351	-0.388	-0.388	0.000	0.000	0.000	0.000
110	A	254	ASN	0	-0.109	-0.043	28.891	0.250	0.250	0.000	0.000	0.000	0.000
111	A	255	GLY	0	-0.012	0.000	26.243	0.033	0.033	0.000	0.000	0.000	0.000
112	A	256	ARG	1	0.823	0.896	26.722	9.311	9.311	0.000	0.000	0.000	0.000
113	A	257	THR	0	0.002	-0.010	23.679	0.042	0.042	0.000	0.000	0.000	0.000
114	A	258	SER	0	0.025	0.023	26.761	0.307	0.307	0.000	0.000	0.000	0.000
115	A	259	THR	0	-0.047	-0.035	25.567	-0.502	-0.502	0.000	0.000	0.000	0.000
116	A	260	ALA	0	-0.009	0.008	27.538	0.461	0.461	0.000	0.000	0.000	0.000
117	A	261	ASP	-1	-0.742	-0.823	27.178	-11.910	-11.910	0.000	0.000	0.000	0.000
118	A	262	TYR	0	-0.062	-0.058	28.483	0.351	0.351	0.000	0.000	0.000	0.000
119	A	263	ALA	0	0.038	0.024	29.051	-0.426	-0.426	0.000	0.000	0.000	0.000
120	A	264	MET	0	0.007	-0.013	30.749	0.146	0.146	0.000	0.000	0.000	0.000
121	A	265	PHE	0	0.017	0.017	23.992	0.205	0.205	0.000	0.000	0.000	0.000
122	A	266	LYS	1	0.838	0.911	27.481	9.407	9.407	0.000	0.000	0.000	0.000
123	A	267	VAL	0	0.020	0.031	24.952	0.191	0.191	0.000	0.000	0.000	0.000
124	A	268	GLY	0	0.031	0.022	27.600	-0.105	-0.105	0.000	0.000	0.000	0.000
125	A	269	PRO	0	-0.009	-0.020	28.051	-0.343	-0.343	0.000	0.000	0.000	0.000
126	A	270	GLU	-1	-0.725	-0.852	27.543	-10.042	-10.042	0.000	0.000	0.000	0.000
127	A	271	ALA	0	-0.031	-0.018	29.239	0.206	0.206	0.000	0.000	0.000	0.000
128	A	272	ASP	-1	-0.833	-0.900	32.161	-8.222	-8.222	0.000	0.000	0.000	0.000
129	A	273	LYS	1	0.857	0.915	30.807	8.397	8.397	0.000	0.000	0.000	0.000
130	A	274	TYR	0	-0.044	-0.057	24.938	-0.134	-0.134	0.000	0.000	0.000	0.000
131	A	275	ARG	1	0.835	0.911	28.747	8.095	8.095	0.000	0.000	0.000	0.000
132	A	276	LEU	0	-0.006	0.023	28.396	-0.265	-0.265	0.000	0.000	0.000	0.000
133	A	277	THR	0	-0.007	-0.024	30.680	0.363	0.363	0.000	0.000	0.000	0.000
134	A	278	TYR	0	-0.014	-0.003	30.918	-0.395	-0.395	0.000	0.000	0.000	0.000
135	A	279	ALA	0	-0.036	-0.004	32.672	0.280	0.280	0.000	0.000	0.000	0.000
136	A	280	TYR	0	0.038	0.001	34.570	0.254	0.254	0.000	0.000	0.000	0.000
137	A	281	PHE	0	0.024	0.020	32.348	-0.317	-0.317	0.000	0.000	0.000	0.000
138	A	282	ALA	0	-0.063	-0.043	31.619	0.223	0.223	0.000	0.000	0.000	0.000
139	A	283	GLY	0	0.042	0.028	33.031	0.163	0.163	0.000	0.000	0.000	0.000
140	A	284	GLY	0	0.016	0.005	31.405	-0.341	-0.341	0.000	0.000	0.000	0.000
141	A	285	ASP	-1	-0.824	-0.924	30.668	-9.905	-9.905	0.000	0.000	0.000	0.000
142	A	286	ALA	0	-0.012	-0.003	29.972	0.201	0.201	0.000	0.000	0.000	0.000
143	A	287	GLY	0	0.063	0.035	32.114	0.207	0.207	0.000	0.000	0.000	0.000
144	A	288	ASP	-1	-0.775	-0.878	33.051	-9.127	-9.127	0.000	0.000	0.000	0.000
145	A	289	ALA	0	0.037	0.022	32.449	0.235	0.235	0.000	0.000	0.000	0.000
146	A	290	PHE	0	-0.067	-0.040	27.931	-0.018	-0.018	0.000	0.000	0.000	0.000
147	A	291	ASP	-1	-0.821	-0.897	34.046	-7.566	-7.566	0.000	0.000	0.000	0.000
148	A	292	GLY	0	0.026	0.029	36.706	0.243	0.243	0.000	0.000	0.000	0.000
149	A	293	PHE	0	-0.096	-0.065	38.108	-0.018	-0.018	0.000	0.000	0.000	0.000
150	A	294	ASP	-1	-0.871	-0.941	40.060	-6.636	-6.636	0.000	0.000	0.000	0.000
151	A	295	PHE	0	-0.068	-0.048	37.205	-0.156	-0.156	0.000	0.000	0.000	0.000
152	A	296	GLY	0	-0.001	0.016	43.318	0.043	0.043	0.000	0.000	0.000	0.000
153	A	297	ASP	-1	-0.943	-0.954	44.024	-6.852	-6.852	0.000	0.000	0.000	0.000
154	A	298	ASP	-1	-0.809	-0.918	46.795	-6.154	-6.154	0.000	0.000	0.000	0.000
155	A	299	PRO	0	-0.029	-0.012	47.421	-0.086	-0.086	0.000	0.000	0.000	0.000
156	A	300	SER	0	-0.050	-0.022	47.468	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	301	ASP	-1	-0.778	-0.891	43.202	-7.067	-7.067	0.000	0.000	0.000	0.000
158	A	302	LYS	1	0.790	0.899	40.425	7.397	7.397	0.000	0.000	0.000	0.000
159	A	303	PHE	0	-0.028	-0.027	41.374	-0.168	-0.168	0.000	0.000	0.000	0.000
160	A	304	PHE	0	0.001	0.004	42.112	-0.080	-0.080	0.000	0.000	0.000	0.000
161	A	305	THR	0	0.040	-0.001	37.988	-0.209	-0.209	0.000	0.000	0.000	0.000
162	A	306	SER	0	-0.010	0.002	36.745	-0.246	-0.246	0.000	0.000	0.000	0.000
163	A	307	HIS	0	0.002	-0.005	32.417	0.060	0.060	0.000	0.000	0.000	0.000
164	A	308	ASN	0	-0.009	-0.015	33.891	-0.331	-0.331	0.000	0.000	0.000	0.000
165	A	309	GLY	0	0.008	0.012	34.481	0.244	0.244	0.000	0.000	0.000	0.000
166	A	310	MET	0	-0.008	0.032	33.731	0.239	0.239	0.000	0.000	0.000	0.000
167	A	311	GLN	0	-0.034	-0.034	32.622	-0.209	-0.209	0.000	0.000	0.000	0.000
168	A	312	PHE	0	-0.021	-0.010	24.637	-0.045	-0.045	0.000	0.000	0.000	0.000
169	A	313	SER	0	0.022	0.019	29.840	0.294	0.294	0.000	0.000	0.000	0.000
170	A	314	THR	0	-0.048	-0.057	26.163	-0.309	-0.309	0.000	0.000	0.000	0.000
171	A	315	TRP	0	0.016	0.010	27.289	0.323	0.323	0.000	0.000	0.000	0.000
172	A	316	ASP	-1	-0.802	-0.874	28.962	-9.450	-9.450	0.000	0.000	0.000	0.000
173	A	317	ASN	0	-0.053	-0.019	30.224	0.389	0.389	0.000	0.000	0.000	0.000
174	A	318	ASP	-1	-0.812	-0.913	32.129	-8.186	-8.186	0.000	0.000	0.000	0.000
175	A	319	ASN	0	-0.048	-0.031	32.416	0.296	0.296	0.000	0.000	0.000	0.000
176	A	320	ASP	-1	-0.784	-0.881	35.211	-8.023	-8.023	0.000	0.000	0.000	0.000
177	A	321	LYS	1	0.877	0.934	36.897	7.462	7.462	0.000	0.000	0.000	0.000
178	A	322	PHE	0	-0.009	-0.011	39.001	0.197	0.197	0.000	0.000	0.000	0.000
179	A	323	GLU	-1	-0.857	-0.916	41.277	-6.699	-6.699	0.000	0.000	0.000	0.000
180	A	324	GLY	0	-0.042	-0.009	41.107	0.077	0.077	0.000	0.000	0.000	0.000
181	A	325	ASN	0	0.050	0.034	34.344	-0.237	-0.237	0.000	0.000	0.000	0.000
182	A	326	CYS	0	0.025	-0.008	34.822	0.029	0.029	0.000	0.000	0.000	0.000
183	A	327	ALA	0	-0.019	0.007	30.357	-0.182	-0.182	0.000	0.000	0.000	0.000
184	A	328	GLU	-1	-0.847	-0.934	31.077	-8.862	-8.862	0.000	0.000	0.000	0.000
185	A	329	GLN	0	-0.087	-0.031	33.227	0.113	0.113	0.000	0.000	0.000	0.000
186	A	330	ASP	-1	-0.804	-0.908	31.175	-8.795	-8.795	0.000	0.000	0.000	0.000
187	A	331	GLY	0	-0.011	-0.001	29.609	-0.177	-0.177	0.000	0.000	0.000	0.000
188	A	332	SER	0	-0.086	-0.060	26.453	-0.323	-0.323	0.000	0.000	0.000	0.000
189	A	333	GLY	0	0.050	0.006	25.963	0.221	0.221	0.000	0.000	0.000	0.000
190	A	334	TRP	0	-0.042	-0.029	24.503	-0.664	-0.664	0.000	0.000	0.000	0.000
191	A	335	TRP	0	-0.020	-0.008	24.597	0.006	0.006	0.000	0.000	0.000	0.000
192	A	336	MET	0	-0.048	0.001	30.697	0.040	0.040	0.000	0.000	0.000	0.000
193	A	337	ASN	0	0.003	-0.033	33.710	0.220	0.220	0.000	0.000	0.000	0.000
194	A	338	LYS	1	0.828	0.930	37.391	6.771	6.771	0.000	0.000	0.000	0.000
195	A	340	HIS	1	0.797	0.877	32.796	8.453	8.453	0.000	0.000	0.000	0.000
196	A	341	ALA	0	0.063	0.048	35.012	0.178	0.178	0.000	0.000	0.000	0.000
197	A	342	GLY	0	0.009	0.002	31.468	-0.088	-0.088	0.000	0.000	0.000	0.000
198	A	343	HIS	0	-0.022	0.000	29.155	-0.191	-0.191	0.000	0.000	0.000	0.000
199	A	344	LEU	0	0.023	-0.002	24.182	-0.067	-0.067	0.000	0.000	0.000	0.000
200	A	345	ASN	0	-0.017	-0.027	22.909	-0.801	-0.801	0.000	0.000	0.000	0.000
201	A	346	GLY	0	0.033	0.036	24.801	0.057	0.057	0.000	0.000	0.000	0.000
202	A	347	VAL	0	0.014	0.003	25.705	-0.539	-0.539	0.000	0.000	0.000	0.000
203	A	348	TYR	0	-0.008	-0.010	22.249	0.245	0.245	0.000	0.000	0.000	0.000
204	A	349	TYR	0	-0.015	-0.023	25.952	0.117	0.117	0.000	0.000	0.000	0.000
205	A	350	GLN	0	0.048	0.012	24.810	-0.222	-0.222	0.000	0.000	0.000	0.000
206	A	351	GLY	0	-0.012	-0.015	28.375	0.331	0.331	0.000	0.000	0.000	0.000
207	A	352	GLY	0	-0.022	0.003	29.729	0.215	0.215	0.000	0.000	0.000	0.000
208	A	353	THR	0	-0.048	-0.038	30.780	0.067	0.067	0.000	0.000	0.000	0.000
209	A	354	TYR	0	-0.016	0.001	33.387	-0.038	-0.038	0.000	0.000	0.000	0.000
210	A	355	SER	0	-0.030	-0.027	35.461	0.232	0.232	0.000	0.000	0.000	0.000
211	A	356	LYS	0	0.093	0.037	38.429	-0.153	-0.153	0.000	0.000	0.000	0.000
212	A	357	ALA	0	0.004	0.006	41.091	0.048	0.048	0.000	0.000	0.000	0.000
213	A	358	SER	0	-0.050	-0.018	35.421	-0.015	-0.015	0.000	0.000	0.000	0.000
214	A	359	THR	0	0.011	0.009	34.720	-0.132	-0.132	0.000	0.000	0.000	0.000
215	A	360	PRO	0	-0.014	-0.015	37.423	0.140	0.140	0.000	0.000	0.000	0.000
216	A	361	ASN	0	-0.027	-0.008	39.654	0.302	0.302	0.000	0.000	0.000	0.000
217	A	362	GLY	0	0.001	0.015	40.189	0.069	0.069	0.000	0.000	0.000	0.000
218	A	363	TYR	0	0.031	0.009	35.840	0.042	0.042	0.000	0.000	0.000	0.000
219	A	364	ASP	-1	-0.810	-0.899	36.149	-8.147	-8.147	0.000	0.000	0.000	0.000
220	A	365	ASN	0	-0.002	0.015	31.817	-0.074	-0.074	0.000	0.000	0.000	0.000
221	A	366	GLY	0	0.012	0.013	30.114	-0.336	-0.336	0.000	0.000	0.000	0.000
222	A	367	ILE	0	-0.071	-0.024	23.777	-0.033	-0.033	0.000	0.000	0.000	0.000
223	A	368	ILE	0	0.019	0.011	27.877	-0.016	-0.016	0.000	0.000	0.000	0.000
224	A	369	TRP	0	-0.004	-0.032	28.840	-0.311	-0.311	0.000	0.000	0.000	0.000
225	A	370	ALA	0	0.029	0.022	31.687	0.045	0.045	0.000	0.000	0.000	0.000
226	A	371	THR	0	-0.051	-0.029	34.174	0.168	0.168	0.000	0.000	0.000	0.000
227	A	372	TRP	0	-0.054	-0.006	28.873	-0.078	-0.078	0.000	0.000	0.000	0.000
228	A	373	LYS	1	0.812	0.902	31.778	9.397	9.397	0.000	0.000	0.000	0.000
229	A	374	THR	0	0.046	0.024	35.162	0.055	0.055	0.000	0.000	0.000	0.000
230	A	375	ARG	1	0.848	0.902	35.402	7.288	7.288	0.000	0.000	0.000	0.000
231	A	376	TRP	0	0.000	0.007	35.216	-0.178	-0.178	0.000	0.000	0.000	0.000
232	A	377	TYR	0	0.011	-0.005	30.561	-0.181	-0.181	0.000	0.000	0.000	0.000
233	A	378	SER	0	-0.009	0.006	28.482	-0.171	-0.171	0.000	0.000	0.000	0.000
234	A	379	MET	0	-0.047	-0.028	25.627	-0.029	-0.029	0.000	0.000	0.000	0.000
235	A	380	LYS	1	0.912	0.982	22.991	12.331	12.331	0.000	0.000	0.000	0.000
236	A	381	LYS	1	0.806	0.874	19.038	14.132	14.132	0.000	0.000	0.000	0.000
237	A	382	THR	0	-0.002	-0.012	20.607	0.673	0.673	0.000	0.000	0.000	0.000
238	A	383	THR	0	-0.041	-0.022	17.141	-1.076	-1.076	0.000	0.000	0.000	0.000
239	A	384	MET	0	-0.027	0.023	19.184	0.801	0.801	0.000	0.000	0.000	0.000
240	A	385	LYS	1	0.777	0.877	18.233	14.735	14.735	0.000	0.000	0.000	0.000
241	A	386	ILE	0	0.005	0.009	19.468	0.759	0.759	0.000	0.000	0.000	0.000
242	A	387	ILE	0	0.030	0.017	20.107	-0.951	-0.951	0.000	0.000	0.000	0.000
243	A	388	PRO	0	-0.019	-0.013	21.990	0.575	0.575	0.000	0.000	0.000	0.000
244	A	389	PHE	0	0.035	0.009	25.179	-0.023	-0.023	0.000	0.000	0.000	0.000
245	A	390	ASN	0	-0.002	-0.007	26.994	-0.208	-0.208	0.000	0.000	0.000	0.000
246	A	391	ARG	1	0.883	0.928	22.953	13.644	13.644	0.000	0.000	0.000	0.000
247	A	392	LEU	0	-0.017	-0.005	25.782	-0.048	-0.048	0.000	0.000	0.000	0.000
248	A	393	THR	0	-0.011	-0.002	28.536	0.213	0.213	0.000	0.000	0.000	0.000
249	A	394	ILE	0	-0.044	-0.012	26.330	0.228	0.228	0.000	0.000	0.000	0.000
250	A	395	GLY	0	0.004	0.013	30.493	0.088	0.088	0.000	0.000	0.000	0.000
251	A	396	GLU	-1	-0.929	-0.972	32.379	-8.267	-8.267	0.000	0.000	0.000	0.000
252	A	397	GLY	0	-0.028	-0.003	34.478	0.203	0.203	0.000	0.000	0.000	0.000
253	A	398	GLN	0	-0.079	-0.055	33.958	0.142	0.142	0.000	0.000	0.000	0.000
254	A	399	GLN	0	0.005	0.014	37.877	0.013	0.013	0.000	0.000	0.000	0.000
255	A	400	HIS	0	0.007	0.009	41.030	-0.203	-0.203	0.000	0.000	0.000	0.000
256	A	401	HIS	0	-0.075	-0.050	42.545	0.119	0.119	0.000	0.000	0.000	0.000
257	A	402	LEU	-1	-0.924	-0.949	45.941	-6.464	-6.464	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:144:GLN)