FMO DATABASE

FMODB ID: ZZJZN

Calculation Name: 5C7I-O-Xray547

Preferred Name:

Target Type:

Ligand Name: 3-sulfinoalanine

Ligand 3-letter code: CSD

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5C7I

Chain ID: O

ChEMBL ID:

UniProt ID: Q64467

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	333
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4932784.871253
FMO2-HF: Nuclear repulsion	4804722.560852
FMO2-HF: Total energy	-128062.310401
FMO2-MP2: Total energy	-128431.622961

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:107:GLU)

Summations of interaction energy for fragment #1(A:107:GLU)

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.
-1.177	3.161	2.077	-2.664	-3.751	0

Interaction energy analysis for fragmet #1(A:107:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.073 / q_NPA : -0.045

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	109	THR	0	-0.012	0.003	3.573	-1.118	0.121	0.009	-0.493	-0.754	-0.001
330	A	436	PHE	0	0.066	0.026	2.328	-6.595	-3.496	2.068	-2.171	-2.997	0.001
4	A	110	VAL	0	0.016	0.005	6.196	1.489	1.489	0.000	0.000	0.000	0.000
5	A	111	GLY	0	0.043	0.028	9.256	-0.001	-0.001	0.000	0.000	0.000	0.000
6	A	112	ILE	0	-0.027	-0.022	12.906	0.240	0.240	0.000	0.000	0.000	0.000
7	A	113	ASN	0	0.004	-0.013	15.731	0.001	0.001	0.000	0.000	0.000	0.000
8	A	114	GLY	0	0.039	0.026	19.383	0.114	0.114	0.000	0.000	0.000	0.000
9	A	115	PHE	0	-0.003	-0.016	18.251	-0.026	-0.026	0.000	0.000	0.000	0.000
10	A	116	GLY	0	0.038	0.022	22.087	0.084	0.084	0.000	0.000	0.000	0.000
11	A	117	ARG	1	0.688	0.780	22.523	0.420	0.420	0.000	0.000	0.000	0.000
12	A	118	ILE	0	0.058	0.030	19.321	-0.008	-0.008	0.000	0.000	0.000	0.000
13	A	119	GLY	0	0.085	0.045	18.228	-0.046	-0.046	0.000	0.000	0.000	0.000
14	A	120	ARG	1	0.854	0.925	17.587	0.592	0.592	0.000	0.000	0.000	0.000
15	A	121	LEU	0	-0.010	-0.005	18.547	-0.013	-0.013	0.000	0.000	0.000	0.000
16	A	122	VAL	0	0.012	0.004	13.829	0.032	0.032	0.000	0.000	0.000	0.000
17	A	123	LEU	0	0.037	0.027	13.516	-0.121	-0.121	0.000	0.000	0.000	0.000
18	A	124	ARG	1	0.792	0.902	14.055	0.518	0.518	0.000	0.000	0.000	0.000
19	A	125	VAL	0	0.041	0.011	13.382	0.026	0.026	0.000	0.000	0.000	0.000
20	A	126	CYS	0	-0.065	-0.029	9.999	0.015	0.015	0.000	0.000	0.000	0.000
21	A	127	MET	0	-0.016	0.012	10.100	-0.230	-0.230	0.000	0.000	0.000	0.000
22	A	128	GLU	-1	-0.887	-0.928	12.200	-0.302	-0.302	0.000	0.000	0.000	0.000
23	A	129	LYS	1	0.785	0.890	10.296	0.308	0.308	0.000	0.000	0.000	0.000
24	A	130	GLY	0	0.004	0.017	8.592	0.232	0.232	0.000	0.000	0.000	0.000
25	A	131	ILE	0	-0.037	-0.024	4.885	-0.383	-0.383	0.000	0.000	0.000	0.000
26	A	132	ARG	1	0.972	0.985	4.941	5.978	5.978	0.000	0.000	0.000	0.000
27	A	133	VAL	0	0.022	0.011	6.714	-0.963	-0.963	0.000	0.000	0.000	0.000
28	A	134	VAL	0	-0.040	-0.018	8.125	-0.116	-0.116	0.000	0.000	0.000	0.000
29	A	135	ALA	0	0.004	-0.007	10.861	0.446	0.446	0.000	0.000	0.000	0.000
30	A	136	VAL	0	-0.007	0.002	14.491	-0.033	-0.033	0.000	0.000	0.000	0.000
31	A	137	ASN	0	0.013	-0.004	17.285	0.035	0.035	0.000	0.000	0.000	0.000
32	A	138	ASP	-1	-0.764	-0.891	20.386	-0.821	-0.821	0.000	0.000	0.000	0.000
33	A	139	PRO	0	-0.037	-0.009	23.663	0.016	0.016	0.000	0.000	0.000	0.000
34	A	140	PHE	0	-0.075	-0.037	27.134	0.057	0.057	0.000	0.000	0.000	0.000
35	A	141	ILE	0	-0.067	-0.028	25.239	0.045	0.045	0.000	0.000	0.000	0.000
36	A	142	ASP	-1	-0.774	-0.880	25.383	-0.792	-0.792	0.000	0.000	0.000	0.000
37	A	143	PRO	0	0.047	-0.004	23.801	-0.011	-0.011	0.000	0.000	0.000	0.000
38	A	144	GLU	-1	-0.945	-0.952	24.612	-0.621	-0.621	0.000	0.000	0.000	0.000
39	A	145	TYR	0	0.011	-0.016	27.195	0.033	0.033	0.000	0.000	0.000	0.000
40	A	146	MET	0	-0.041	-0.019	21.272	-0.021	-0.021	0.000	0.000	0.000	0.000
41	A	147	VAL	0	0.033	0.020	22.935	0.004	0.004	0.000	0.000	0.000	0.000
42	A	148	TYR	0	-0.023	-0.008	24.125	0.043	0.043	0.000	0.000	0.000	0.000
43	A	149	MET	0	-0.034	-0.027	25.161	0.026	0.026	0.000	0.000	0.000	0.000
44	A	150	PHE	0	0.000	0.011	17.360	0.014	0.014	0.000	0.000	0.000	0.000
45	A	151	LYS	1	0.967	1.001	22.710	0.574	0.574	0.000	0.000	0.000	0.000
46	A	152	TYR	0	-0.029	-0.026	24.574	0.062	0.062	0.000	0.000	0.000	0.000
47	A	153	ASP	-1	-0.729	-0.840	25.217	-0.489	-0.489	0.000	0.000	0.000	0.000
48	A	154	SER	0	-0.026	-0.020	27.374	0.023	0.023	0.000	0.000	0.000	0.000
49	A	155	THR	0	-0.037	-0.005	27.995	0.023	0.023	0.000	0.000	0.000	0.000
50	A	156	HIS	1	0.823	0.897	23.992	0.370	0.370	0.000	0.000	0.000	0.000
51	A	157	GLY	0	0.052	0.042	25.338	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	158	ARG	1	0.940	0.954	25.740	0.279	0.279	0.000	0.000	0.000	0.000
53	A	159	TYR	0	-0.056	-0.030	16.850	0.043	0.043	0.000	0.000	0.000	0.000
54	A	160	LYS	1	0.939	0.953	21.353	0.230	0.230	0.000	0.000	0.000	0.000
55	A	161	GLY	0	0.038	0.042	19.746	0.053	0.053	0.000	0.000	0.000	0.000
56	A	162	ASN	0	-0.075	-0.050	20.234	0.062	0.062	0.000	0.000	0.000	0.000
57	A	163	VAL	0	-0.031	-0.024	19.990	-0.093	-0.093	0.000	0.000	0.000	0.000
58	A	164	GLU	-1	-0.956	-0.965	21.412	-0.676	-0.676	0.000	0.000	0.000	0.000
59	A	165	HIS	0	0.017	-0.002	21.890	-0.141	-0.141	0.000	0.000	0.000	0.000
60	A	166	LYS	1	0.900	0.946	20.341	1.184	1.184	0.000	0.000	0.000	0.000
61	A	167	ASN	0	-0.011	-0.011	22.190	-0.029	-0.029	0.000	0.000	0.000	0.000
62	A	168	GLY	0	0.047	0.035	22.853	-0.051	-0.051	0.000	0.000	0.000	0.000
63	A	169	GLN	0	-0.066	-0.033	16.184	0.024	0.024	0.000	0.000	0.000	0.000
64	A	170	LEU	0	0.003	0.000	17.741	0.179	0.179	0.000	0.000	0.000	0.000
65	A	171	VAL	0	0.000	-0.007	17.565	-0.197	-0.197	0.000	0.000	0.000	0.000
66	A	172	VAL	0	0.008	-0.002	15.488	0.186	0.186	0.000	0.000	0.000	0.000
67	A	173	ASP	-1	-0.777	-0.871	15.553	-0.933	-0.933	0.000	0.000	0.000	0.000
68	A	174	ASN	0	-0.034	-0.027	15.767	0.045	0.045	0.000	0.000	0.000	0.000
69	A	175	LEU	0	-0.025	0.000	9.802	-0.210	-0.210	0.000	0.000	0.000	0.000
70	A	176	GLU	-1	-0.875	-0.930	13.766	-1.443	-1.443	0.000	0.000	0.000	0.000
71	A	177	ILE	0	-0.063	-0.020	12.840	-0.448	-0.448	0.000	0.000	0.000	0.000
72	A	178	ASN	0	0.024	0.012	14.628	0.334	0.334	0.000	0.000	0.000	0.000
73	A	179	THR	0	-0.012	-0.026	16.684	-0.049	-0.049	0.000	0.000	0.000	0.000
74	A	180	TYR	0	0.037	0.021	16.410	-0.058	-0.058	0.000	0.000	0.000	0.000
75	A	181	GLN	0	0.005	-0.011	21.673	0.065	0.065	0.000	0.000	0.000	0.000
76	A	182	CYS	0	-0.039	-0.015	23.104	0.083	0.083	0.000	0.000	0.000	0.000
77	A	183	LYS	1	0.971	0.975	25.321	0.656	0.656	0.000	0.000	0.000	0.000
78	A	184	ASP	-1	-0.804	-0.901	26.523	-0.807	-0.807	0.000	0.000	0.000	0.000
79	A	185	PRO	0	0.013	-0.015	21.968	-0.072	-0.072	0.000	0.000	0.000	0.000
80	A	186	LYS	1	0.874	0.949	21.649	0.698	0.698	0.000	0.000	0.000	0.000
81	A	187	GLU	-1	-0.909	-0.956	23.166	-0.893	-0.893	0.000	0.000	0.000	0.000
82	A	188	ILE	0	-0.035	0.007	18.123	-0.039	-0.039	0.000	0.000	0.000	0.000
83	A	189	PRO	0	0.020	0.029	18.151	-0.049	-0.049	0.000	0.000	0.000	0.000
84	A	190	TRP	0	-0.019	-0.022	14.336	-0.390	-0.390	0.000	0.000	0.000	0.000
85	A	191	SER	0	-0.004	-0.012	13.370	-0.407	-0.407	0.000	0.000	0.000	0.000
86	A	192	SER	0	-0.103	-0.052	14.208	-0.050	-0.050	0.000	0.000	0.000	0.000
87	A	193	ILE	0	-0.036	-0.018	11.589	-0.043	-0.043	0.000	0.000	0.000	0.000
88	A	194	GLY	0	0.000	0.006	8.567	-1.153	-1.153	0.000	0.000	0.000	0.000
89	A	195	ASN	0	-0.042	-0.040	8.465	0.770	0.770	0.000	0.000	0.000	0.000
90	A	196	PRO	0	-0.007	0.015	8.647	-0.435	-0.435	0.000	0.000	0.000	0.000
91	A	197	TYR	0	-0.060	-0.071	9.162	0.885	0.885	0.000	0.000	0.000	0.000
92	A	198	VAL	0	0.005	0.003	10.979	-0.174	-0.174	0.000	0.000	0.000	0.000
93	A	199	VAL	0	0.006	-0.002	13.007	0.316	0.316	0.000	0.000	0.000	0.000
94	A	200	GLU	-1	-0.740	-0.821	15.642	-1.015	-1.015	0.000	0.000	0.000	0.000
95	A	201	CYS	0	-0.030	-0.004	18.382	0.131	0.131	0.000	0.000	0.000	0.000
96	A	202	THR	0	-0.029	-0.044	21.298	0.099	0.099	0.000	0.000	0.000	0.000
97	A	203	GLY	0	-0.030	-0.011	24.430	0.062	0.062	0.000	0.000	0.000	0.000
98	A	204	VAL	0	-0.038	-0.019	26.306	0.057	0.057	0.000	0.000	0.000	0.000
99	A	205	TYR	0	-0.013	-0.012	23.806	0.055	0.055	0.000	0.000	0.000	0.000
100	A	206	LEU	0	0.009	0.004	24.150	-0.030	-0.030	0.000	0.000	0.000	0.000
101	A	207	SER	0	0.015	0.022	25.781	0.013	0.013	0.000	0.000	0.000	0.000
102	A	208	ILE	0	0.022	-0.008	23.748	-0.068	-0.068	0.000	0.000	0.000	0.000
103	A	209	GLU	-1	-0.938	-0.956	24.542	-0.511	-0.511	0.000	0.000	0.000	0.000
104	A	210	ALA	0	-0.009	0.013	26.174	-0.057	-0.057	0.000	0.000	0.000	0.000
105	A	211	ALA	0	0.026	-0.001	21.048	-0.072	-0.072	0.000	0.000	0.000	0.000
106	A	212	SER	0	-0.042	-0.038	21.036	-0.132	-0.132	0.000	0.000	0.000	0.000
107	A	213	ALA	0	-0.016	0.003	21.853	-0.067	-0.067	0.000	0.000	0.000	0.000
108	A	214	HIS	0	0.034	0.024	17.845	-0.156	-0.156	0.000	0.000	0.000	0.000
109	A	215	ILE	0	0.019	0.015	17.189	-0.158	-0.158	0.000	0.000	0.000	0.000
110	A	216	SER	0	-0.084	-0.050	18.350	-0.028	-0.028	0.000	0.000	0.000	0.000
111	A	217	SER	0	0.036	0.026	19.567	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	218	GLY	0	0.009	0.002	15.703	-0.144	-0.144	0.000	0.000	0.000	0.000
113	A	219	ALA	0	-0.019	0.000	13.488	-0.433	-0.433	0.000	0.000	0.000	0.000
114	A	220	ARG	1	0.875	0.931	8.074	2.464	2.464	0.000	0.000	0.000	0.000
115	A	221	ARG	1	0.744	0.834	11.357	1.109	1.109	0.000	0.000	0.000	0.000
116	A	222	VAL	0	-0.016	-0.003	13.996	-0.294	-0.294	0.000	0.000	0.000	0.000
117	A	223	VAL	0	0.001	0.001	14.275	0.222	0.222	0.000	0.000	0.000	0.000
118	A	224	VAL	0	0.004	0.001	16.836	-0.081	-0.081	0.000	0.000	0.000	0.000
119	A	225	THR	0	-0.068	-0.059	18.331	0.113	0.113	0.000	0.000	0.000	0.000
120	A	226	ALA	0	0.035	0.009	20.844	0.048	0.048	0.000	0.000	0.000	0.000
121	A	227	PRO	0	-0.060	-0.027	24.024	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	228	SER	0	0.046	0.028	24.716	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	229	PRO	0	-0.092	-0.050	26.745	0.050	0.050	0.000	0.000	0.000	0.000
124	A	230	ASP	-1	-0.814	-0.929	27.501	-0.361	-0.361	0.000	0.000	0.000	0.000
125	A	231	ALA	0	0.025	0.023	22.684	0.027	0.027	0.000	0.000	0.000	0.000
126	A	232	PRO	0	-0.016	-0.006	21.300	0.040	0.040	0.000	0.000	0.000	0.000
127	A	233	MET	0	-0.059	-0.012	22.133	-0.054	-0.054	0.000	0.000	0.000	0.000
128	A	234	PHE	0	0.027	0.005	19.399	0.058	0.058	0.000	0.000	0.000	0.000
129	A	235	VAL	0	-0.011	0.001	21.460	-0.066	-0.066	0.000	0.000	0.000	0.000
130	A	236	MET	0	-0.002	0.019	14.532	0.035	0.035	0.000	0.000	0.000	0.000
131	A	237	GLY	0	0.053	0.029	19.214	-0.024	-0.024	0.000	0.000	0.000	0.000
132	A	238	VAL	0	-0.057	-0.040	21.142	0.024	0.024	0.000	0.000	0.000	0.000
133	A	239	ASN	0	0.044	-0.003	22.323	0.032	0.032	0.000	0.000	0.000	0.000
134	A	240	GLU	-1	-0.791	-0.881	16.544	0.493	0.493	0.000	0.000	0.000	0.000
135	A	241	LYS	1	0.806	0.902	17.860	-0.463	-0.463	0.000	0.000	0.000	0.000
136	A	242	ASP	-1	-0.869	-0.933	19.229	0.377	0.377	0.000	0.000	0.000	0.000
137	A	243	TYR	0	-0.057	-0.036	13.553	-0.072	-0.072	0.000	0.000	0.000	0.000
138	A	244	ASN	0	0.030	-0.024	17.748	0.142	0.142	0.000	0.000	0.000	0.000
139	A	245	PRO	0	0.081	0.049	13.690	-0.191	-0.191	0.000	0.000	0.000	0.000
140	A	246	GLY	0	0.023	0.015	15.537	-0.182	-0.182	0.000	0.000	0.000	0.000
141	A	247	SER	0	-0.044	-0.024	18.173	-0.063	-0.063	0.000	0.000	0.000	0.000
142	A	248	MET	0	-0.064	0.023	17.889	-0.076	-0.076	0.000	0.000	0.000	0.000
143	A	249	THR	0	0.046	0.037	15.885	-0.033	-0.033	0.000	0.000	0.000	0.000
144	A	250	ILE	0	0.000	0.011	16.596	-0.170	-0.170	0.000	0.000	0.000	0.000
145	A	251	VAL	0	0.018	0.008	16.974	0.142	0.142	0.000	0.000	0.000	0.000
146	A	252	SER	0	-0.025	-0.017	19.450	-0.074	-0.074	0.000	0.000	0.000	0.000
147	A	253	ASN	0	0.055	0.015	18.487	0.115	0.115	0.000	0.000	0.000	0.000
148	A	254	ALA	0	0.046	0.016	20.472	0.047	0.047	0.000	0.000	0.000	0.000
149	A	255	SER	0	-0.005	0.000	24.088	-0.049	-0.049	0.000	0.000	0.000	0.000
150	A	256	CYS	-1	-0.739	-0.771	25.088	-0.203	-0.203	0.000	0.000	0.000	0.000
151	A	257	THR	0	0.022	-0.036	26.043	0.041	0.041	0.000	0.000	0.000	0.000
152	A	258	THR	0	-0.063	-0.033	26.765	0.013	0.013	0.000	0.000	0.000	0.000
153	A	259	ASN	0	-0.016	-0.024	21.993	0.073	0.073	0.000	0.000	0.000	0.000
154	A	260	CYS	0	-0.014	0.021	25.213	0.047	0.047	0.000	0.000	0.000	0.000
155	A	261	LEU	0	0.020	0.014	28.032	0.030	0.030	0.000	0.000	0.000	0.000
156	A	262	ALA	0	-0.001	-0.001	26.661	0.023	0.023	0.000	0.000	0.000	0.000
157	A	263	PRO	0	0.016	0.002	24.607	0.028	0.028	0.000	0.000	0.000	0.000
158	A	264	LEU	0	0.023	0.029	27.088	0.026	0.026	0.000	0.000	0.000	0.000
159	A	265	ALA	0	0.007	-0.012	30.687	0.013	0.013	0.000	0.000	0.000	0.000
160	A	266	LYS	1	0.857	0.914	25.384	-0.323	-0.323	0.000	0.000	0.000	0.000
161	A	267	VAL	0	0.025	0.024	29.409	0.011	0.011	0.000	0.000	0.000	0.000
162	A	268	ILE	0	0.001	0.002	31.811	0.004	0.004	0.000	0.000	0.000	0.000
163	A	269	HIS	0	-0.010	-0.024	33.691	-0.013	-0.013	0.000	0.000	0.000	0.000
164	A	270	GLU	-1	-0.828	-0.902	29.706	0.297	0.297	0.000	0.000	0.000	0.000
165	A	271	ASN	0	-0.057	-0.021	33.327	0.018	0.018	0.000	0.000	0.000	0.000
166	A	272	PHE	0	-0.028	-0.032	36.715	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	273	GLY	0	0.042	0.046	38.098	-0.009	-0.009	0.000	0.000	0.000	0.000
168	A	274	ILE	0	-0.037	-0.023	35.556	-0.012	-0.012	0.000	0.000	0.000	0.000
169	A	275	VAL	0	-0.034	-0.013	39.398	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	276	GLU	-1	-0.837	-0.908	41.098	0.018	0.018	0.000	0.000	0.000	0.000
171	A	277	GLY	0	0.015	-0.005	39.971	0.009	0.009	0.000	0.000	0.000	0.000
172	A	278	LEU	0	-0.040	-0.014	40.245	-0.011	-0.011	0.000	0.000	0.000	0.000
173	A	279	MET	0	-0.031	-0.002	34.650	0.004	0.004	0.000	0.000	0.000	0.000
174	A	280	THR	0	0.006	-0.005	38.429	-0.012	-0.012	0.000	0.000	0.000	0.000
175	A	281	THR	0	-0.027	-0.028	33.322	0.006	0.006	0.000	0.000	0.000	0.000
176	A	282	VAL	0	0.026	0.018	36.461	-0.012	-0.012	0.000	0.000	0.000	0.000
177	A	283	HIS	1	0.785	0.833	29.872	0.218	0.218	0.000	0.000	0.000	0.000
178	A	284	SER	0	0.063	0.035	32.164	0.000	0.000	0.000	0.000	0.000	0.000
179	A	285	TYR	0	-0.044	0.019	33.533	-0.019	-0.019	0.000	0.000	0.000	0.000
180	A	286	THR	0	0.014	-0.003	30.658	-0.020	-0.020	0.000	0.000	0.000	0.000
181	A	287	ALA	0	0.020	0.000	30.233	0.012	0.012	0.000	0.000	0.000	0.000
182	A	288	THR	0	-0.023	-0.005	31.716	0.001	0.001	0.000	0.000	0.000	0.000
183	A	289	GLN	0	0.012	0.009	34.077	0.005	0.005	0.000	0.000	0.000	0.000
184	A	290	LYS	1	0.904	0.968	37.203	0.280	0.280	0.000	0.000	0.000	0.000
185	A	291	THR	0	0.027	0.012	38.925	0.011	0.011	0.000	0.000	0.000	0.000
186	A	292	VAL	0	0.025	0.016	41.070	0.014	0.014	0.000	0.000	0.000	0.000
187	A	293	ASP	-1	-0.805	-0.891	43.901	-0.178	-0.178	0.000	0.000	0.000	0.000
188	A	294	GLY	0	0.026	0.016	44.344	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	295	PRO	0	-0.018	-0.013	42.722	0.003	0.003	0.000	0.000	0.000	0.000
190	A	296	SER	0	0.010	-0.005	40.278	-0.023	-0.023	0.000	0.000	0.000	0.000
191	A	297	LYS	1	1.014	0.998	40.425	0.297	0.297	0.000	0.000	0.000	0.000
192	A	298	LYS	1	0.925	0.960	37.950	0.256	0.256	0.000	0.000	0.000	0.000
193	A	299	ASP	-1	-0.763	-0.859	38.545	-0.216	-0.216	0.000	0.000	0.000	0.000
194	A	300	TRP	0	0.005	0.008	41.198	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	301	ARG	1	0.940	0.986	42.792	0.135	0.135	0.000	0.000	0.000	0.000
196	A	302	GLY	0	0.047	0.015	39.488	0.003	0.003	0.000	0.000	0.000	0.000
197	A	303	GLY	0	-0.016	-0.024	40.058	-0.014	-0.014	0.000	0.000	0.000	0.000
198	A	304	ARG	1	0.826	0.906	42.440	0.157	0.157	0.000	0.000	0.000	0.000
199	A	305	GLY	0	0.034	0.022	42.334	-0.008	-0.008	0.000	0.000	0.000	0.000
200	A	306	ALA	0	0.003	-0.012	38.482	0.013	0.013	0.000	0.000	0.000	0.000
201	A	307	HIS	0	0.037	0.003	40.623	0.001	0.001	0.000	0.000	0.000	0.000
202	A	308	GLN	0	-0.020	-0.011	41.861	0.001	0.001	0.000	0.000	0.000	0.000
203	A	309	ASN	0	-0.045	-0.019	43.957	0.018	0.018	0.000	0.000	0.000	0.000
204	A	310	ILE	0	0.054	0.035	42.969	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	311	ILE	0	-0.021	-0.010	40.706	0.004	0.004	0.000	0.000	0.000	0.000
206	A	312	PRO	0	-0.019	-0.005	40.996	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	313	SER	0	-0.020	-0.011	38.225	-0.016	-0.016	0.000	0.000	0.000	0.000
208	A	314	SER	0	0.025	0.023	38.669	0.010	0.010	0.000	0.000	0.000	0.000
209	A	315	THR	0	0.017	-0.004	33.081	-0.019	-0.019	0.000	0.000	0.000	0.000
210	A	316	GLY	0	0.032	0.023	33.963	0.016	0.016	0.000	0.000	0.000	0.000
211	A	317	ALA	0	-0.014	-0.005	30.742	0.013	0.013	0.000	0.000	0.000	0.000
212	A	318	ALA	0	0.097	0.043	31.329	0.014	0.014	0.000	0.000	0.000	0.000
213	A	319	LYS	1	0.977	0.992	33.812	0.109	0.109	0.000	0.000	0.000	0.000
214	A	320	ALA	0	-0.049	-0.027	29.407	0.011	0.011	0.000	0.000	0.000	0.000
215	A	321	VAL	0	0.056	0.028	29.613	0.006	0.006	0.000	0.000	0.000	0.000
216	A	322	GLY	0	0.013	0.011	30.297	0.023	0.023	0.000	0.000	0.000	0.000
217	A	323	LYS	1	0.843	0.918	27.913	0.190	0.190	0.000	0.000	0.000	0.000
218	A	324	VAL	0	-0.020	0.004	24.866	0.002	0.002	0.000	0.000	0.000	0.000
219	A	325	ILE	0	0.032	0.015	27.026	0.043	0.043	0.000	0.000	0.000	0.000
220	A	326	PRO	0	0.015	0.007	29.089	-0.020	-0.020	0.000	0.000	0.000	0.000
221	A	327	GLU	-1	-0.846	-0.907	32.246	0.151	0.151	0.000	0.000	0.000	0.000
222	A	328	LEU	0	-0.003	-0.008	32.488	-0.011	-0.011	0.000	0.000	0.000	0.000
223	A	329	LYS	1	0.946	0.971	34.486	-0.011	-0.011	0.000	0.000	0.000	0.000
224	A	330	GLY	0	-0.073	-0.035	35.854	0.004	0.004	0.000	0.000	0.000	0.000
225	A	331	LYS	1	0.873	0.954	37.745	-0.066	-0.066	0.000	0.000	0.000	0.000
226	A	332	LEU	0	0.033	0.027	34.145	0.001	0.001	0.000	0.000	0.000	0.000
227	A	333	THR	0	-0.039	-0.031	37.530	-0.018	-0.018	0.000	0.000	0.000	0.000
228	A	334	GLY	0	0.047	0.013	38.158	0.012	0.012	0.000	0.000	0.000	0.000
229	A	335	MET	0	-0.085	-0.021	38.543	-0.015	-0.015	0.000	0.000	0.000	0.000
230	A	336	ALA	0	0.017	0.005	36.126	0.006	0.006	0.000	0.000	0.000	0.000
231	A	337	PHE	0	0.016	0.000	38.187	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	338	ARG	1	0.802	0.883	35.463	0.219	0.219	0.000	0.000	0.000	0.000
233	A	339	VAL	0	0.026	0.006	37.714	0.008	0.008	0.000	0.000	0.000	0.000
234	A	340	PRO	0	0.008	0.014	38.059	-0.014	-0.014	0.000	0.000	0.000	0.000
235	A	341	THR	0	-0.031	-0.031	35.376	0.009	0.009	0.000	0.000	0.000	0.000
236	A	342	PRO	0	0.005	-0.003	32.692	-0.009	-0.009	0.000	0.000	0.000	0.000
237	A	343	ASN	0	-0.065	-0.069	26.877	-0.036	-0.036	0.000	0.000	0.000	0.000
238	A	344	VAL	0	-0.015	0.019	29.157	0.021	0.021	0.000	0.000	0.000	0.000
239	A	345	SER	0	-0.032	-0.005	30.746	-0.011	-0.011	0.000	0.000	0.000	0.000
240	A	346	VAL	0	0.005	0.002	32.118	0.015	0.015	0.000	0.000	0.000	0.000
241	A	347	VAL	0	-0.016	-0.016	32.178	-0.013	-0.013	0.000	0.000	0.000	0.000
242	A	348	ASP	-1	-0.789	-0.873	34.914	0.001	0.001	0.000	0.000	0.000	0.000
243	A	349	LEU	0	0.006	-0.007	35.131	-0.011	-0.011	0.000	0.000	0.000	0.000
244	A	350	THR	0	-0.001	0.001	38.184	0.011	0.011	0.000	0.000	0.000	0.000
245	A	351	CYS	0	-0.047	-0.026	39.759	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	352	ARG	1	0.883	0.924	41.874	-0.038	-0.038	0.000	0.000	0.000	0.000
247	A	353	LEU	0	-0.003	0.004	40.041	0.002	0.002	0.000	0.000	0.000	0.000
248	A	354	ALA	0	-0.018	-0.008	42.487	-0.007	-0.007	0.000	0.000	0.000	0.000
249	A	355	LYS	1	0.895	0.958	40.504	-0.184	-0.184	0.000	0.000	0.000	0.000
250	A	356	PRO	0	-0.021	0.000	43.865	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	357	ALA	0	-0.017	-0.028	41.961	0.012	0.012	0.000	0.000	0.000	0.000
252	A	358	SER	0	0.063	0.041	44.044	-0.006	-0.006	0.000	0.000	0.000	0.000
253	A	359	TYR	0	0.001	-0.029	40.647	0.008	0.008	0.000	0.000	0.000	0.000
254	A	360	SER	0	0.034	0.014	41.448	0.001	0.001	0.000	0.000	0.000	0.000
255	A	361	ALA	0	-0.015	-0.003	40.671	0.013	0.013	0.000	0.000	0.000	0.000
256	A	362	ILE	0	-0.009	-0.007	37.971	0.014	0.014	0.000	0.000	0.000	0.000
257	A	363	THR	0	0.006	-0.002	36.833	0.006	0.006	0.000	0.000	0.000	0.000
258	A	364	GLU	-1	-0.922	-0.962	35.735	0.249	0.249	0.000	0.000	0.000	0.000
259	A	365	ALA	0	0.030	0.020	34.777	0.021	0.021	0.000	0.000	0.000	0.000
260	A	366	VAL	0	-0.015	-0.012	31.278	0.021	0.021	0.000	0.000	0.000	0.000
261	A	367	LYS	1	0.820	0.917	30.906	-0.180	-0.180	0.000	0.000	0.000	0.000
262	A	368	ALA	0	-0.001	-0.008	30.881	0.026	0.026	0.000	0.000	0.000	0.000
263	A	369	ALA	0	0.001	-0.008	28.413	0.038	0.038	0.000	0.000	0.000	0.000
264	A	370	ALA	0	-0.010	-0.008	26.606	0.035	0.035	0.000	0.000	0.000	0.000
265	A	371	LYS	1	0.914	0.957	25.960	-0.282	-0.282	0.000	0.000	0.000	0.000
266	A	372	GLY	0	0.028	0.019	24.910	0.040	0.040	0.000	0.000	0.000	0.000
267	A	373	PRO	0	-0.055	-0.014	23.306	0.032	0.032	0.000	0.000	0.000	0.000
268	A	374	LEU	0	-0.022	-0.007	22.524	0.011	0.011	0.000	0.000	0.000	0.000
269	A	375	ALA	0	0.087	0.064	21.726	-0.059	-0.059	0.000	0.000	0.000	0.000
270	A	376	GLY	0	-0.017	-0.008	19.619	0.051	0.051	0.000	0.000	0.000	0.000
271	A	377	ILE	0	-0.091	-0.048	18.329	-0.080	-0.080	0.000	0.000	0.000	0.000
272	A	378	LEU	0	-0.025	-0.032	21.908	-0.070	-0.070	0.000	0.000	0.000	0.000
273	A	379	ALA	0	0.018	0.015	25.669	0.036	0.036	0.000	0.000	0.000	0.000
274	A	380	TYR	0	-0.059	-0.080	27.492	-0.018	-0.018	0.000	0.000	0.000	0.000
275	A	381	THR	0	0.011	0.010	31.246	0.010	0.010	0.000	0.000	0.000	0.000
276	A	382	GLU	-1	-0.768	-0.852	34.158	0.157	0.157	0.000	0.000	0.000	0.000
277	A	383	ASP	-1	-0.895	-0.935	36.186	0.092	0.092	0.000	0.000	0.000	0.000
278	A	384	GLN	0	-0.067	-0.050	38.517	0.003	0.003	0.000	0.000	0.000	0.000
279	A	385	VAL	0	0.002	0.015	34.749	-0.008	-0.008	0.000	0.000	0.000	0.000
280	A	386	VAL	0	-0.008	-0.010	36.705	-0.007	-0.007	0.000	0.000	0.000	0.000
281	A	387	SER	0	0.008	-0.002	34.431	0.003	0.003	0.000	0.000	0.000	0.000
282	A	388	THR	0	0.001	-0.015	32.839	-0.012	-0.012	0.000	0.000	0.000	0.000
283	A	389	ASP	-1	-0.827	-0.901	31.883	-0.035	-0.035	0.000	0.000	0.000	0.000
284	A	390	PHE	0	-0.022	-0.022	28.939	0.018	0.018	0.000	0.000	0.000	0.000
285	A	391	ASN	0	-0.038	-0.025	27.543	-0.037	-0.037	0.000	0.000	0.000	0.000
286	A	392	GLY	0	-0.024	-0.016	24.167	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	393	ASN	0	0.023	0.014	23.591	0.036	0.036	0.000	0.000	0.000	0.000
288	A	394	PRO	0	0.022	0.013	19.350	-0.035	-0.035	0.000	0.000	0.000	0.000
289	A	395	HIS	0	-0.029	-0.002	20.532	0.059	0.059	0.000	0.000	0.000	0.000
290	A	396	SER	0	-0.038	-0.019	21.857	-0.059	-0.059	0.000	0.000	0.000	0.000
291	A	397	SER	0	-0.049	-0.030	23.738	-0.030	-0.030	0.000	0.000	0.000	0.000
292	A	398	ILE	0	-0.023	0.002	26.918	0.034	0.034	0.000	0.000	0.000	0.000
293	A	399	PHE	0	0.007	0.008	29.460	-0.020	-0.020	0.000	0.000	0.000	0.000
294	A	400	ASP	-1	-0.788	-0.901	32.534	0.051	0.051	0.000	0.000	0.000	0.000
295	A	401	ALA	0	0.020	0.000	35.835	-0.004	-0.004	0.000	0.000	0.000	0.000
296	A	402	LYS	1	0.860	0.939	38.243	-0.082	-0.082	0.000	0.000	0.000	0.000
297	A	403	ALA	0	-0.003	0.014	39.164	-0.007	-0.007	0.000	0.000	0.000	0.000
298	A	404	GLY	0	-0.049	-0.009	40.276	-0.009	-0.009	0.000	0.000	0.000	0.000
299	A	405	ILE	0	0.012	-0.004	41.284	0.003	0.003	0.000	0.000	0.000	0.000
300	A	406	ALA	0	-0.008	-0.003	44.571	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	407	LEU	0	-0.031	-0.005	46.234	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	408	ASN	0	-0.001	-0.024	48.408	0.004	0.004	0.000	0.000	0.000	0.000
303	A	409	ASP	-1	-0.821	-0.910	46.580	0.097	0.097	0.000	0.000	0.000	0.000
304	A	410	ASN	0	-0.025	-0.013	45.629	0.008	0.008	0.000	0.000	0.000	0.000
305	A	411	PHE	0	-0.058	-0.023	45.529	-0.004	-0.004	0.000	0.000	0.000	0.000
306	A	412	VAL	0	0.044	0.011	41.180	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	413	LYS	1	0.821	0.910	41.811	0.000	0.000	0.000	0.000	0.000	0.000
308	A	414	LEU	0	-0.001	-0.004	36.902	0.008	0.008	0.000	0.000	0.000	0.000
309	A	415	VAL	0	0.035	0.017	36.468	-0.014	-0.014	0.000	0.000	0.000	0.000
310	A	416	ALA	0	0.009	0.005	31.283	0.019	0.019	0.000	0.000	0.000	0.000
311	A	417	TRP	0	0.019	0.006	31.516	-0.039	-0.039	0.000	0.000	0.000	0.000
312	A	418	TYR	0	0.028	-0.033	27.132	0.017	0.017	0.000	0.000	0.000	0.000
313	A	419	ASP	-1	-0.651	-0.806	24.806	-0.274	-0.274	0.000	0.000	0.000	0.000
314	A	420	ASN	0	-0.018	-0.013	24.873	0.006	0.006	0.000	0.000	0.000	0.000
315	A	421	GLU	-1	-0.786	-0.846	24.161	-0.430	-0.430	0.000	0.000	0.000	0.000
316	A	422	TYR	0	-0.050	-0.051	18.306	-0.036	-0.036	0.000	0.000	0.000	0.000
317	A	423	GLY	0	0.080	0.052	20.135	-0.008	-0.008	0.000	0.000	0.000	0.000
318	A	424	TYR	0	-0.090	-0.048	20.591	-0.006	-0.006	0.000	0.000	0.000	0.000
319	A	425	SER	0	0.019	-0.020	17.725	-0.047	-0.047	0.000	0.000	0.000	0.000
320	A	426	ASN	0	-0.002	-0.014	16.171	-0.041	-0.041	0.000	0.000	0.000	0.000
321	A	427	ARG	1	0.776	0.886	15.571	-0.015	-0.015	0.000	0.000	0.000	0.000
322	A	428	VAL	0	0.011	0.015	14.656	0.023	0.023	0.000	0.000	0.000	0.000
323	A	429	VAL	0	0.025	0.006	10.429	-0.099	-0.099	0.000	0.000	0.000	0.000
324	A	430	ASP	-1	-0.798	-0.873	11.070	0.196	0.196	0.000	0.000	0.000	0.000
325	A	431	LEU	0	0.024	0.004	12.142	0.237	0.237	0.000	0.000	0.000	0.000
326	A	432	LEU	0	-0.009	0.003	9.405	0.070	0.070	0.000	0.000	0.000	0.000
327	A	433	ARG	1	0.897	0.927	7.340	-0.826	-0.826	0.000	0.000	0.000	0.000
328	A	434	TYR	0	0.000	0.005	8.314	0.683	0.683	0.000	0.000	0.000	0.000
329	A	435	MET	0	-0.020	-0.005	10.928	0.302	0.302	0.000	0.000	0.000	0.000
331	A	437	SER	0	-0.113	-0.063	7.309	1.197	1.197	0.000	0.000	0.000	0.000
332	A	438	ARG	1	0.802	0.891	8.633	-0.939	-0.939	0.000	0.000	0.000	0.000
333	A	439	GLU	-2	-1.647	-1.734	7.512	0.131	0.131	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:107:GLU)