FMO DATABASE

FMODB ID: Q58MY

Calculation Name: 1CVS-C-Xray547

Preferred Name: Basic fibroblast growth factor

Target Type: SINGLE PROTEIN

Ligand Name: sulfate ion

Ligand 3-letter code: SO4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1CVS

Chain ID: C

ChEMBL ID: CHEMBL3107

UniProt ID: P09038

Base Structure: X-ray

Registration Date: 2025-10-06

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	209
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2016439.099683
FMO2-HF: Nuclear repulsion	1933277.924839
FMO2-HF: Total energy	-83161.174844
FMO2-MP2: Total energy	-83402.148968

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(C:149:MET)

Summations of interaction energy for fragment #1(C:149:MET)

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.
18.945	22.286	1.305	-1.684	-2.964	-0.01

Interaction energy analysis for fragmet #1(C:149:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.868 / q_NPA : 0.923

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	C	151	VAL	0	-0.014	0.007	2.255	0.285	2.931	1.304	-1.399	-2.552	-0.010
4	C	152	ALA	0	0.068	0.049	4.645	2.038	2.097	-0.001	-0.015	-0.044	0.000
35	C	183	THR	0	-0.049	-0.008	3.615	3.498	4.134	0.002	-0.270	-0.368	0.000
5	C	153	PRO	0	-0.037	-0.014	8.330	-0.855	-0.855	0.000	0.000	0.000	0.000
6	C	154	TYR	0	0.011	0.002	7.505	2.460	2.460	0.000	0.000	0.000	0.000
7	C	155	TRP	0	0.033	-0.014	11.893	-0.147	-0.147	0.000	0.000	0.000	0.000
8	C	156	THR	0	0.000	-0.008	12.596	0.033	0.033	0.000	0.000	0.000	0.000
9	C	157	SER	0	-0.040	-0.030	15.062	0.650	0.650	0.000	0.000	0.000	0.000
10	C	158	PRO	0	0.053	0.022	17.441	0.567	0.567	0.000	0.000	0.000	0.000
11	C	159	GLU	-1	-0.852	-0.915	20.275	-11.646	-11.646	0.000	0.000	0.000	0.000
12	C	160	LYS	0	-0.004	0.006	22.588	0.702	0.702	0.000	0.000	0.000	0.000
13	C	161	MET	0	-0.129	-0.067	20.085	0.072	0.072	0.000	0.000	0.000	0.000
14	C	162	GLU	-1	-0.829	-0.904	24.069	-11.768	-11.768	0.000	0.000	0.000	0.000
15	C	163	LYS	1	0.846	0.936	26.654	9.745	9.745	0.000	0.000	0.000	0.000
16	C	164	LYS	1	0.918	0.940	25.988	11.147	11.147	0.000	0.000	0.000	0.000
17	C	165	LEU	0	0.024	0.018	29.622	-0.015	-0.015	0.000	0.000	0.000	0.000
18	C	166	HIS	0	-0.043	-0.029	29.647	0.213	0.213	0.000	0.000	0.000	0.000
19	C	167	ALA	0	0.072	0.048	34.708	0.056	0.056	0.000	0.000	0.000	0.000
20	C	168	VAL	0	-0.057	-0.036	37.119	-0.055	-0.055	0.000	0.000	0.000	0.000
21	C	169	PRO	0	-0.008	0.003	39.976	0.081	0.081	0.000	0.000	0.000	0.000
22	C	170	ALA	0	0.037	0.003	42.089	-0.181	-0.181	0.000	0.000	0.000	0.000
23	C	171	ALA	0	-0.001	0.004	43.126	0.072	0.072	0.000	0.000	0.000	0.000
24	C	172	LYS	1	0.916	0.981	38.196	7.849	7.849	0.000	0.000	0.000	0.000
25	C	173	THR	0	0.006	-0.021	34.532	0.034	0.034	0.000	0.000	0.000	0.000
26	C	174	VAL	0	-0.032	-0.008	32.409	-0.044	-0.044	0.000	0.000	0.000	0.000
27	C	175	LYS	1	0.883	0.950	25.519	11.663	11.663	0.000	0.000	0.000	0.000
28	C	176	PHE	0	-0.016	0.005	27.143	-0.067	-0.067	0.000	0.000	0.000	0.000
29	C	177	LYS	1	0.866	0.919	23.296	11.561	11.561	0.000	0.000	0.000	0.000
30	C	178	CYS	0	-0.092	-0.003	19.689	0.475	0.475	0.000	0.000	0.000	0.000
31	C	179	PRO	0	0.050	0.021	18.378	-0.704	-0.704	0.000	0.000	0.000	0.000
32	C	180	SER	0	0.050	0.032	13.966	-0.188	-0.188	0.000	0.000	0.000	0.000
33	C	181	SER	0	-0.029	-0.009	9.615	-0.654	-0.654	0.000	0.000	0.000	0.000
34	C	182	GLY	0	0.064	0.024	7.566	1.212	1.212	0.000	0.000	0.000	0.000
36	C	184	PRO	0	0.078	0.023	5.807	-5.794	-5.794	0.000	0.000	0.000	0.000
37	C	185	GLN	0	0.035	0.017	7.686	-0.021	-0.021	0.000	0.000	0.000	0.000
38	C	186	PRO	0	-0.049	0.001	10.535	1.397	1.397	0.000	0.000	0.000	0.000
39	C	187	THR	0	-0.021	-0.010	13.213	1.521	1.521	0.000	0.000	0.000	0.000
40	C	188	LEU	0	-0.018	-0.013	16.796	-0.055	-0.055	0.000	0.000	0.000	0.000
41	C	189	ARG	1	0.878	0.941	19.709	15.163	15.163	0.000	0.000	0.000	0.000
42	C	190	TRP	0	0.031	-0.004	23.009	-0.062	-0.062	0.000	0.000	0.000	0.000
43	C	191	LEU	0	-0.014	0.008	25.862	0.183	0.183	0.000	0.000	0.000	0.000
44	C	192	LYS	1	0.861	0.945	28.572	8.648	8.648	0.000	0.000	0.000	0.000
45	C	193	ASN	0	0.006	-0.017	32.080	0.090	0.090	0.000	0.000	0.000	0.000
46	C	194	GLY	0	0.023	0.020	29.366	0.117	0.117	0.000	0.000	0.000	0.000
47	C	195	LYS	1	0.846	0.934	30.066	9.143	9.143	0.000	0.000	0.000	0.000
48	C	196	GLU	-1	-0.788	-0.920	29.748	-10.059	-10.059	0.000	0.000	0.000	0.000
49	C	197	PHE	0	0.040	0.027	29.973	0.409	0.409	0.000	0.000	0.000	0.000
50	C	198	LYS	1	0.928	0.977	31.084	9.039	9.039	0.000	0.000	0.000	0.000
51	C	199	PRO	0	0.011	-0.002	31.092	0.250	0.250	0.000	0.000	0.000	0.000
52	C	200	ASP	-1	-0.809	-0.902	33.795	-8.801	-8.801	0.000	0.000	0.000	0.000
53	C	201	HIS	0	-0.088	-0.047	34.565	0.348	0.348	0.000	0.000	0.000	0.000
54	C	202	ARG	1	0.722	0.830	35.763	8.619	8.619	0.000	0.000	0.000	0.000
55	C	203	ILE	0	0.064	0.031	39.099	-0.088	-0.088	0.000	0.000	0.000	0.000
56	C	204	GLY	0	-0.001	0.004	39.665	-0.053	-0.053	0.000	0.000	0.000	0.000
57	C	205	GLY	0	-0.010	0.018	35.966	-0.206	-0.206	0.000	0.000	0.000	0.000
58	C	206	TYR	0	-0.050	-0.063	29.051	-0.076	-0.076	0.000	0.000	0.000	0.000
59	C	207	LYS	1	0.894	0.944	26.930	11.436	11.436	0.000	0.000	0.000	0.000
60	C	208	VAL	0	0.035	0.021	23.970	-0.060	-0.060	0.000	0.000	0.000	0.000
61	C	209	ARG	1	0.913	0.959	24.570	10.866	10.866	0.000	0.000	0.000	0.000
62	C	210	TYR	0	0.086	0.031	19.501	-0.014	-0.014	0.000	0.000	0.000	0.000
63	C	211	ALA	0	0.045	0.031	18.685	-0.562	-0.562	0.000	0.000	0.000	0.000
64	C	212	THR	0	-0.041	-0.025	19.600	0.099	0.099	0.000	0.000	0.000	0.000
65	C	213	TRP	0	0.030	0.024	14.060	0.936	0.936	0.000	0.000	0.000	0.000
66	C	214	SER	0	-0.022	-0.018	20.468	0.548	0.548	0.000	0.000	0.000	0.000
67	C	215	ILE	0	0.006	0.013	24.279	-0.073	-0.073	0.000	0.000	0.000	0.000
68	C	216	ILE	0	-0.031	-0.025	27.493	0.128	0.128	0.000	0.000	0.000	0.000
69	C	217	MET	0	0.011	0.009	30.772	0.014	0.014	0.000	0.000	0.000	0.000
70	C	218	ASP	-1	-0.818	-0.889	34.267	-8.785	-8.785	0.000	0.000	0.000	0.000
71	C	219	SER	0	0.019	0.007	37.387	0.126	0.126	0.000	0.000	0.000	0.000
72	C	220	VAL	0	-0.045	-0.015	36.702	0.052	0.052	0.000	0.000	0.000	0.000
73	C	221	VAL	0	0.055	0.021	39.952	0.225	0.225	0.000	0.000	0.000	0.000
74	C	222	PRO	0	0.045	0.017	41.434	-0.232	-0.232	0.000	0.000	0.000	0.000
75	C	223	SER	0	0.029	0.021	42.041	-0.077	-0.077	0.000	0.000	0.000	0.000
76	C	224	ASP	-1	-0.740	-0.835	37.300	-8.499	-8.499	0.000	0.000	0.000	0.000
77	C	225	LYS	1	0.846	0.959	36.890	7.068	7.068	0.000	0.000	0.000	0.000
78	C	226	GLY	0	0.016	0.010	36.212	0.018	0.018	0.000	0.000	0.000	0.000
79	C	227	ASN	0	-0.005	-0.011	31.335	-0.056	-0.056	0.000	0.000	0.000	0.000
80	C	228	TYR	0	-0.041	-0.044	29.138	-0.119	-0.119	0.000	0.000	0.000	0.000
81	C	229	THR	0	0.002	0.008	24.433	-0.139	-0.139	0.000	0.000	0.000	0.000
82	C	231	ILE	0	0.031	-0.008	19.217	0.024	0.024	0.000	0.000	0.000	0.000
83	C	232	VAL	0	0.003	-0.004	14.419	0.124	0.124	0.000	0.000	0.000	0.000
84	C	233	GLU	-1	-0.872	-0.938	14.693	-17.187	-17.187	0.000	0.000	0.000	0.000
85	C	234	ASN	0	-0.028	-0.041	8.274	1.466	1.466	0.000	0.000	0.000	0.000
86	C	235	GLU	-1	-0.851	-0.906	9.514	-29.490	-29.490	0.000	0.000	0.000	0.000
87	C	236	TYR	0	-0.091	-0.059	6.340	-2.801	-2.801	0.000	0.000	0.000	0.000
88	C	237	GLY	0	0.026	0.016	10.514	0.796	0.796	0.000	0.000	0.000	0.000
89	C	238	SER	0	0.004	-0.001	13.080	-0.388	-0.388	0.000	0.000	0.000	0.000
90	C	239	ILE	0	-0.033	0.007	13.783	0.521	0.521	0.000	0.000	0.000	0.000
91	C	240	ASN	0	0.011	-0.012	16.722	0.299	0.299	0.000	0.000	0.000	0.000
92	C	241	HIS	0	0.016	0.002	20.344	0.254	0.254	0.000	0.000	0.000	0.000
93	C	242	THR	0	-0.006	-0.005	22.800	0.019	0.019	0.000	0.000	0.000	0.000
94	C	243	TYR	0	-0.048	-0.034	23.945	0.121	0.121	0.000	0.000	0.000	0.000
95	C	244	GLN	0	0.038	0.019	29.149	-0.048	-0.048	0.000	0.000	0.000	0.000
96	C	245	LEU	0	-0.047	-0.022	32.949	-0.036	-0.036	0.000	0.000	0.000	0.000
97	C	246	ASP	-1	-0.830	-0.928	35.394	-7.469	-7.469	0.000	0.000	0.000	0.000
98	C	247	VAL	0	-0.015	-0.013	39.049	-0.097	-0.097	0.000	0.000	0.000	0.000
99	C	248	VAL	0	-0.004	0.000	41.579	0.134	0.134	0.000	0.000	0.000	0.000
100	C	249	GLU	-1	-0.883	-0.958	44.914	-6.713	-6.713	0.000	0.000	0.000	0.000
101	C	250	ARG	1	0.801	0.863	47.128	6.534	6.534	0.000	0.000	0.000	0.000
102	C	251	SER	0	-0.007	-0.012	50.199	0.075	0.075	0.000	0.000	0.000	0.000
103	C	252	PRO	0	-0.004	0.014	52.454	0.073	0.073	0.000	0.000	0.000	0.000
104	C	253	HIS	0	-0.011	-0.018	54.956	-0.007	-0.007	0.000	0.000	0.000	0.000
105	C	254	ARG	1	0.935	0.986	58.755	4.864	4.864	0.000	0.000	0.000	0.000
106	C	255	PRO	0	0.019	0.022	61.156	-0.048	-0.048	0.000	0.000	0.000	0.000
107	C	256	ILE	0	-0.005	0.015	60.202	0.079	0.079	0.000	0.000	0.000	0.000
108	C	257	LEU	0	0.028	0.012	63.548	-0.040	-0.040	0.000	0.000	0.000	0.000
109	C	258	GLN	0	0.010	-0.001	65.737	-0.045	-0.045	0.000	0.000	0.000	0.000
110	C	259	ALA	0	0.018	0.000	66.798	0.074	0.074	0.000	0.000	0.000	0.000
111	C	260	GLY	0	0.002	0.001	69.538	-0.001	-0.001	0.000	0.000	0.000	0.000
112	C	261	LEU	0	-0.068	-0.013	68.646	0.053	0.053	0.000	0.000	0.000	0.000
113	C	262	PRO	0	0.037	0.011	71.016	-0.051	-0.051	0.000	0.000	0.000	0.000
114	C	263	ALA	0	0.027	0.022	73.831	0.021	0.021	0.000	0.000	0.000	0.000
115	C	264	ASN	0	0.008	-0.009	76.404	0.010	0.010	0.000	0.000	0.000	0.000
116	C	265	LYS	1	0.841	0.926	76.849	4.136	4.136	0.000	0.000	0.000	0.000
117	C	266	THR	0	0.004	0.009	82.322	0.038	0.038	0.000	0.000	0.000	0.000
118	C	267	VAL	0	-0.050	-0.024	83.442	-0.034	-0.034	0.000	0.000	0.000	0.000
119	C	268	ALA	0	0.062	0.039	86.642	0.031	0.031	0.000	0.000	0.000	0.000
120	C	269	LEU	0	0.017	0.006	88.631	-0.048	-0.048	0.000	0.000	0.000	0.000
121	C	270	GLY	0	0.024	0.023	89.125	0.021	0.021	0.000	0.000	0.000	0.000
122	C	271	SER	0	-0.092	-0.056	84.877	-0.037	-0.037	0.000	0.000	0.000	0.000
123	C	272	ASN	0	-0.019	-0.010	81.007	-0.023	-0.023	0.000	0.000	0.000	0.000
124	C	273	VAL	0	0.021	0.015	79.723	-0.021	-0.021	0.000	0.000	0.000	0.000
125	C	274	GLU	-1	-0.775	-0.877	73.863	-4.310	-4.310	0.000	0.000	0.000	0.000
126	C	275	PHE	0	-0.047	-0.017	74.941	-0.003	-0.003	0.000	0.000	0.000	0.000
127	C	276	MET	0	0.037	0.019	68.433	-0.021	-0.021	0.000	0.000	0.000	0.000
128	C	277	CYS	0	-0.042	-0.014	68.843	0.000	0.000	0.000	0.000	0.000	0.000
129	C	278	LYS	1	0.826	0.920	60.907	5.112	5.112	0.000	0.000	0.000	0.000
130	C	279	VAL	0	0.030	-0.001	62.024	0.015	0.015	0.000	0.000	0.000	0.000
131	C	280	TYR	0	-0.053	-0.036	54.433	-0.083	-0.083	0.000	0.000	0.000	0.000
132	C	281	SER	0	0.005	-0.035	58.048	0.082	0.082	0.000	0.000	0.000	0.000
133	C	282	ASP	-1	-0.773	-0.817	51.749	-6.283	-6.283	0.000	0.000	0.000	0.000
134	C	283	PRO	0	-0.006	-0.002	54.121	-0.043	-0.043	0.000	0.000	0.000	0.000
135	C	284	GLN	0	0.052	0.018	54.138	0.148	0.148	0.000	0.000	0.000	0.000
136	C	285	PRO	0	-0.026	0.006	57.465	0.043	0.043	0.000	0.000	0.000	0.000
137	C	286	HIS	0	-0.008	-0.006	61.088	0.023	0.023	0.000	0.000	0.000	0.000
138	C	287	ILE	0	0.018	0.001	63.490	0.049	0.049	0.000	0.000	0.000	0.000
139	C	288	GLN	0	-0.004	-0.024	66.512	0.026	0.026	0.000	0.000	0.000	0.000
140	C	289	TRP	0	-0.048	-0.028	70.013	0.032	0.032	0.000	0.000	0.000	0.000
141	C	290	LEU	0	0.015	0.002	73.443	0.023	0.023	0.000	0.000	0.000	0.000
142	C	291	LYS	1	0.853	0.959	76.834	3.773	3.773	0.000	0.000	0.000	0.000
143	C	292	HIS	1	0.858	0.918	78.557	4.023	4.023	0.000	0.000	0.000	0.000
144	C	293	ILE	0	0.011	0.003	82.785	0.021	0.021	0.000	0.000	0.000	0.000
145	C	294	GLU	-1	-0.776	-0.876	86.222	-3.662	-3.662	0.000	0.000	0.000	0.000
146	C	295	VAL	0	-0.004	0.004	88.585	0.014	0.014	0.000	0.000	0.000	0.000
147	C	296	ASN	0	0.032	0.016	91.237	0.013	0.013	0.000	0.000	0.000	0.000
148	C	297	GLY	0	0.013	0.022	93.704	-0.003	-0.003	0.000	0.000	0.000	0.000
149	C	298	SER	0	-0.070	-0.042	90.335	-0.036	-0.036	0.000	0.000	0.000	0.000
150	C	299	LYS	1	0.871	0.905	86.209	3.668	3.668	0.000	0.000	0.000	0.000
151	C	300	ILE	0	-0.050	-0.017	84.231	-0.056	-0.056	0.000	0.000	0.000	0.000
152	C	301	GLY	0	0.067	0.047	85.359	0.055	0.055	0.000	0.000	0.000	0.000
153	C	302	PRO	0	-0.035	-0.040	86.952	-0.005	-0.005	0.000	0.000	0.000	0.000
154	C	303	ASP	-1	-0.878	-0.942	82.203	-3.890	-3.890	0.000	0.000	0.000	0.000
155	C	304	ASN	0	-0.064	-0.034	82.752	-0.007	-0.007	0.000	0.000	0.000	0.000
156	C	305	LEU	0	-0.008	0.013	78.336	-0.060	-0.060	0.000	0.000	0.000	0.000
157	C	306	PRO	0	-0.026	-0.017	79.752	0.055	0.055	0.000	0.000	0.000	0.000
158	C	307	TYR	0	0.004	0.011	81.728	-0.040	-0.040	0.000	0.000	0.000	0.000
159	C	308	VAL	0	-0.047	-0.033	78.390	-0.007	-0.007	0.000	0.000	0.000	0.000
160	C	309	GLN	0	0.017	0.022	80.674	0.040	0.040	0.000	0.000	0.000	0.000
161	C	310	ILE	0	-0.025	-0.020	74.416	-0.032	-0.032	0.000	0.000	0.000	0.000
162	C	311	LEU	0	-0.011	-0.002	76.196	0.031	0.031	0.000	0.000	0.000	0.000
163	C	312	LYS	1	0.855	0.909	70.393	4.486	4.486	0.000	0.000	0.000	0.000
164	C	313	THR	0	-0.004	0.000	68.649	0.011	0.011	0.000	0.000	0.000	0.000
165	C	314	ALA	0	0.039	0.040	64.304	0.003	0.003	0.000	0.000	0.000	0.000
166	C	315	GLY	0	0.030	-0.002	63.952	0.008	0.008	0.000	0.000	0.000	0.000
167	C	316	VAL	0	-0.015	-0.012	61.804	-0.013	-0.013	0.000	0.000	0.000	0.000
168	C	317	ASN	0	-0.002	0.003	63.988	-0.055	-0.055	0.000	0.000	0.000	0.000
169	C	318	THR	0	-0.034	-0.018	66.221	0.095	0.095	0.000	0.000	0.000	0.000
170	C	319	THR	0	-0.015	0.002	60.899	-0.075	-0.075	0.000	0.000	0.000	0.000
171	C	320	ASP	-1	-0.827	-0.936	60.424	-5.141	-5.141	0.000	0.000	0.000	0.000
172	C	321	LYS	1	0.886	0.939	60.262	5.208	5.208	0.000	0.000	0.000	0.000
173	C	322	GLU	-1	-0.843	-0.918	63.305	-4.731	-4.731	0.000	0.000	0.000	0.000
174	C	323	MET	0	-0.025	0.017	65.527	0.110	0.110	0.000	0.000	0.000	0.000
175	C	324	GLU	-1	-0.769	-0.848	63.427	-5.032	-5.032	0.000	0.000	0.000	0.000
176	C	325	VAL	0	-0.025	-0.008	67.224	0.036	0.036	0.000	0.000	0.000	0.000
177	C	326	LEU	0	0.004	0.015	70.715	-0.003	-0.003	0.000	0.000	0.000	0.000
178	C	327	HIS	0	-0.011	-0.016	72.315	0.068	0.068	0.000	0.000	0.000	0.000
179	C	328	LEU	0	0.012	0.008	76.491	0.010	0.010	0.000	0.000	0.000	0.000
180	C	329	ARG	1	0.783	0.861	76.065	4.145	4.145	0.000	0.000	0.000	0.000
181	C	330	ASN	0	-0.030	-0.012	82.174	0.038	0.038	0.000	0.000	0.000	0.000
182	C	331	VAL	0	0.000	0.017	84.111	0.011	0.011	0.000	0.000	0.000	0.000
183	C	332	SER	0	0.069	0.022	86.608	0.051	0.051	0.000	0.000	0.000	0.000
184	C	333	PHE	0	-0.003	-0.033	89.207	-0.022	-0.022	0.000	0.000	0.000	0.000
185	C	334	GLU	-1	-0.914	-0.951	89.379	-3.548	-3.548	0.000	0.000	0.000	0.000
186	C	335	ASP	-1	-0.838	-0.912	85.056	-3.796	-3.796	0.000	0.000	0.000	0.000
187	C	336	ALA	0	-0.009	0.015	85.276	-0.059	-0.059	0.000	0.000	0.000	0.000
188	C	337	GLY	0	0.023	0.008	85.758	0.011	0.011	0.000	0.000	0.000	0.000
189	C	338	GLU	-1	-0.948	-0.973	80.340	-4.030	-4.030	0.000	0.000	0.000	0.000
190	C	339	TYR	0	-0.010	-0.040	77.920	-0.014	-0.014	0.000	0.000	0.000	0.000
191	C	340	THR	0	-0.009	-0.021	73.938	0.008	0.008	0.000	0.000	0.000	0.000
192	C	342	LEU	0	0.036	0.000	69.980	-0.003	-0.003	0.000	0.000	0.000	0.000
193	C	343	ALA	0	0.033	0.008	64.441	-0.036	-0.036	0.000	0.000	0.000	0.000
194	C	344	GLY	0	0.021	0.012	64.814	0.008	0.008	0.000	0.000	0.000	0.000
195	C	345	ASN	0	0.000	-0.022	59.069	-0.011	-0.011	0.000	0.000	0.000	0.000
196	C	346	SER	0	0.007	-0.009	57.715	0.043	0.043	0.000	0.000	0.000	0.000
197	C	347	ILE	0	-0.074	-0.014	56.135	-0.006	-0.006	0.000	0.000	0.000	0.000
198	C	348	GLY	0	0.012	0.003	60.588	0.053	0.053	0.000	0.000	0.000	0.000
199	C	349	LEU	0	0.009	-0.001	64.098	-0.045	-0.045	0.000	0.000	0.000	0.000
200	C	350	SER	0	-0.045	-0.040	65.385	0.039	0.039	0.000	0.000	0.000	0.000
201	C	351	HIS	0	0.000	-0.002	67.964	0.004	0.004	0.000	0.000	0.000	0.000
202	C	352	HIS	0	-0.040	-0.013	69.263	-0.011	-0.011	0.000	0.000	0.000	0.000
203	C	353	SER	0	0.014	0.021	72.951	-0.001	-0.001	0.000	0.000	0.000	0.000
204	C	354	ALA	0	-0.018	0.005	76.597	-0.005	-0.005	0.000	0.000	0.000	0.000
205	C	355	TRP	0	0.032	0.008	78.806	0.004	0.004	0.000	0.000	0.000	0.000
206	C	356	LEU	0	-0.036	-0.005	82.185	-0.029	-0.029	0.000	0.000	0.000	0.000
207	C	357	THR	0	-0.002	-0.010	83.786	0.045	0.045	0.000	0.000	0.000	0.000
208	C	358	VAL	0	-0.020	-0.014	87.207	-0.027	-0.027	0.000	0.000	0.000	0.000
209	C	359	LEU	-1	-0.846	-0.913	89.516	-3.446	-3.446	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:149:MET)