FMO DATABASE

FMODB ID: YRK72

Calculation Name: 5YFE-A-Xray547

Preferred Name:

Target Type:

Ligand Name: sulfate ion | glycerol

Ligand 3-letter code: SO4 | GOL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5YFE

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0K8

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	266
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3450898.424678
FMO2-HF: Nuclear repulsion	3350675.022322
FMO2-HF: Total energy	-100223.402356
FMO2-MP2: Total energy	-100511.83029

3D Structure Molmil

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

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

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

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
65.894	67.855	0.043	-0.828	-1.176	-0.002

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.872 / q_NPA : 0.927

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	THR	0	0.033	0.013	3.401	-1.703	0.133	0.044	-0.824	-1.056	-0.002
4	A	4	ASN	0	0.010	0.002	5.388	5.725	5.850	-0.001	-0.004	-0.120	0.000
5	A	5	PRO	0	0.031	0.013	8.491	-1.163	-1.163	0.000	0.000	0.000	0.000
6	A	6	TYR	0	0.002	-0.002	9.648	1.465	1.465	0.000	0.000	0.000	0.000
7	A	7	ALA	0	-0.002	0.025	9.419	1.185	1.185	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.794	0.884	10.936	21.956	21.956	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.068	0.034	12.816	0.773	0.773	0.000	0.000	0.000	0.000
10	A	10	PRO	0	0.022	0.015	11.528	-2.562	-2.562	0.000	0.000	0.000	0.000
11	A	11	ASN	0	0.023	-0.010	10.655	-0.749	-0.749	0.000	0.000	0.000	0.000
12	A	12	PRO	0	-0.020	0.018	12.552	0.937	0.937	0.000	0.000	0.000	0.000
13	A	13	THR	0	0.041	0.008	16.269	0.124	0.124	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.054	0.032	19.020	0.248	0.248	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.083	0.038	22.573	0.222	0.222	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.083	-0.049	19.440	-0.035	-0.035	0.000	0.000	0.000	0.000
17	A	17	LEU	0	0.023	0.020	18.904	0.040	0.040	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.875	-0.923	22.753	-11.579	-11.579	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.020	0.016	24.573	0.589	0.589	0.000	0.000	0.000	0.000
20	A	20	SER	0	-0.032	-0.034	26.182	-0.204	-0.204	0.000	0.000	0.000	0.000
21	A	21	ALA	0	-0.045	-0.021	25.441	0.195	0.195	0.000	0.000	0.000	0.000
22	A	22	GLY	0	0.053	0.035	21.315	-0.164	-0.164	0.000	0.000	0.000	0.000
23	A	23	PRO	0	-0.052	-0.033	16.732	0.232	0.232	0.000	0.000	0.000	0.000
24	A	24	PHE	0	-0.065	-0.016	14.738	-0.144	-0.144	0.000	0.000	0.000	0.000
25	A	25	THR	0	0.009	-0.005	20.502	0.567	0.567	0.000	0.000	0.000	0.000
26	A	26	VAL	0	-0.032	-0.010	23.782	-0.072	-0.072	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.914	0.966	26.128	10.902	10.902	0.000	0.000	0.000	0.000
28	A	28	SER	0	0.003	-0.014	28.875	-0.204	-0.204	0.000	0.000	0.000	0.000
29	A	29	PHE	0	0.002	0.005	29.798	0.072	0.072	0.000	0.000	0.000	0.000
30	A	30	THR	0	0.015	0.010	34.002	-0.144	-0.144	0.000	0.000	0.000	0.000
31	A	31	VAL	0	-0.023	-0.004	34.823	0.000	0.000	0.000	0.000	0.000	0.000
32	A	32	SER	0	0.004	-0.004	37.430	0.196	0.196	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.951	0.969	40.761	6.655	6.655	0.000	0.000	0.000	0.000
34	A	34	PRO	0	0.017	0.029	38.546	-0.054	-0.054	0.000	0.000	0.000	0.000
35	A	35	SER	0	-0.039	-0.018	37.494	0.177	0.177	0.000	0.000	0.000	0.000
36	A	36	GLY	0	0.011	-0.003	39.199	-0.129	-0.129	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.015	-0.020	35.897	-0.061	-0.061	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.067	0.042	41.307	0.037	0.037	0.000	0.000	0.000	0.000
39	A	39	ALA	0	-0.029	-0.021	41.048	0.088	0.088	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.044	0.015	36.797	-0.105	-0.105	0.000	0.000	0.000	0.000
41	A	41	THR	0	-0.080	-0.041	33.777	0.150	0.150	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.008	0.019	29.127	-0.203	-0.203	0.000	0.000	0.000	0.000
43	A	43	TYR	0	0.035	0.001	28.561	0.191	0.191	0.000	0.000	0.000	0.000
44	A	44	TYR	0	0.019	0.000	24.908	-0.265	-0.265	0.000	0.000	0.000	0.000
45	A	45	PRO	0	0.009	0.033	20.721	0.309	0.309	0.000	0.000	0.000	0.000
46	A	46	ASN	0	-0.043	-0.049	22.553	-0.279	-0.279	0.000	0.000	0.000	0.000
47	A	47	ASN	0	0.069	0.032	19.094	0.014	0.014	0.000	0.000	0.000	0.000
48	A	48	ALA	0	0.031	0.007	17.215	-0.690	-0.690	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.001	0.007	13.536	-1.111	-1.111	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.020	0.007	13.369	-0.818	-0.818	0.000	0.000	0.000	0.000
51	A	51	THR	0	-0.017	0.005	14.481	0.236	0.236	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.018	0.001	16.114	-1.048	-1.048	0.000	0.000	0.000	0.000
53	A	53	GLY	0	0.081	0.045	18.652	0.558	0.558	0.000	0.000	0.000	0.000
54	A	54	ALA	0	-0.027	-0.012	20.957	0.223	0.223	0.000	0.000	0.000	0.000
55	A	55	ILE	0	0.028	0.004	23.913	0.135	0.135	0.000	0.000	0.000	0.000
56	A	56	ALA	0	-0.007	0.009	27.247	0.227	0.227	0.000	0.000	0.000	0.000
57	A	57	ILE	0	-0.013	-0.011	29.630	0.070	0.070	0.000	0.000	0.000	0.000
58	A	58	VAL	0	0.034	0.001	33.364	0.217	0.217	0.000	0.000	0.000	0.000
59	A	59	PRO	0	-0.011	0.001	37.156	-0.051	-0.051	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.076	0.047	40.161	0.009	0.009	0.000	0.000	0.000	0.000
61	A	61	TYR	0	0.054	0.013	42.908	0.061	0.061	0.000	0.000	0.000	0.000
62	A	62	THR	0	-0.077	-0.043	46.528	0.041	0.041	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.033	-0.003	43.352	0.023	0.023	0.000	0.000	0.000	0.000
64	A	64	ARG	1	1.016	0.994	42.777	6.819	6.819	0.000	0.000	0.000	0.000
65	A	65	GLN	0	0.065	0.036	37.376	-0.371	-0.371	0.000	0.000	0.000	0.000
66	A	66	SER	0	-0.022	-0.003	38.160	-0.237	-0.237	0.000	0.000	0.000	0.000
67	A	67	SER	0	-0.009	-0.008	39.110	-0.181	-0.181	0.000	0.000	0.000	0.000
68	A	68	ILE	0	0.039	0.017	35.135	-0.127	-0.127	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.901	0.956	34.088	8.726	8.726	0.000	0.000	0.000	0.000
70	A	70	TRP	0	-0.028	-0.026	30.239	-0.361	-0.361	0.000	0.000	0.000	0.000
71	A	71	TRP	0	0.054	0.014	27.681	-0.523	-0.523	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.021	0.018	28.359	-0.422	-0.422	0.000	0.000	0.000	0.000
73	A	73	PRO	0	-0.012	-0.020	27.572	-0.427	-0.427	0.000	0.000	0.000	0.000
74	A	74	ARG	1	0.848	0.959	25.643	11.266	11.266	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.038	0.025	23.774	-0.592	-0.592	0.000	0.000	0.000	0.000
76	A	76	ALA	0	0.011	0.011	22.682	-0.660	-0.660	0.000	0.000	0.000	0.000
77	A	77	SER	0	-0.018	-0.028	22.106	-0.674	-0.674	0.000	0.000	0.000	0.000
78	A	78	HIS	0	0.001	-0.013	19.192	-0.957	-0.957	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.038	-0.013	18.009	-1.190	-1.190	0.000	0.000	0.000	0.000
80	A	80	PHE	0	0.024	0.004	19.161	-0.283	-0.283	0.000	0.000	0.000	0.000
81	A	81	VAL	0	-0.011	-0.009	21.943	0.368	0.368	0.000	0.000	0.000	0.000
82	A	82	VAL	0	-0.011	-0.002	24.758	0.080	0.080	0.000	0.000	0.000	0.000
83	A	83	ILE	0	-0.011	0.001	27.824	0.241	0.241	0.000	0.000	0.000	0.000
84	A	84	THR	0	-0.009	-0.006	31.399	-0.023	-0.023	0.000	0.000	0.000	0.000
85	A	85	ILE	0	0.007	-0.005	34.427	0.104	0.104	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.834	-0.911	37.619	-7.640	-7.640	0.000	0.000	0.000	0.000
87	A	87	THR	0	-0.043	-0.051	41.282	-0.076	-0.076	0.000	0.000	0.000	0.000
88	A	88	ASN	0	-0.045	-0.038	43.078	0.104	0.104	0.000	0.000	0.000	0.000
89	A	89	SER	0	0.043	0.032	45.774	0.164	0.164	0.000	0.000	0.000	0.000
90	A	90	THR	0	0.031	0.035	46.380	-0.109	-0.109	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.030	-0.013	47.377	-0.092	-0.092	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.745	-0.853	45.125	-6.910	-6.910	0.000	0.000	0.000	0.000
93	A	93	GLN	0	0.084	0.033	46.211	-0.161	-0.161	0.000	0.000	0.000	0.000
94	A	94	PRO	0	0.051	0.024	42.345	-0.105	-0.105	0.000	0.000	0.000	0.000
95	A	95	SER	0	0.072	0.034	41.596	-0.195	-0.195	0.000	0.000	0.000	0.000
96	A	96	SER	0	-0.054	-0.012	42.304	-0.147	-0.147	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.791	0.874	40.154	7.253	7.253	0.000	0.000	0.000	0.000
98	A	98	SER	0	0.016	0.006	37.095	-0.144	-0.144	0.000	0.000	0.000	0.000
99	A	99	SER	0	0.000	-0.014	37.367	-0.193	-0.193	0.000	0.000	0.000	0.000
100	A	100	GLN	0	-0.044	-0.030	38.465	-0.168	-0.168	0.000	0.000	0.000	0.000
101	A	101	GLN	0	-0.020	0.000	33.334	-0.061	-0.061	0.000	0.000	0.000	0.000
102	A	102	MET	0	0.020	0.017	31.236	-0.376	-0.376	0.000	0.000	0.000	0.000
103	A	103	ALA	0	-0.015	0.001	33.966	-0.177	-0.177	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.004	0.002	34.068	-0.089	-0.089	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.004	-0.013	28.164	-0.203	-0.203	0.000	0.000	0.000	0.000
106	A	106	ARG	1	0.976	0.992	30.142	8.347	8.347	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.043	0.032	32.102	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	108	VAL	0	0.027	0.012	27.210	-0.072	-0.072	0.000	0.000	0.000	0.000
109	A	109	ALA	0	0.013	0.002	27.528	-0.279	-0.279	0.000	0.000	0.000	0.000
110	A	110	SER	0	-0.062	-0.039	28.584	0.011	0.011	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.001	-0.006	30.553	0.038	0.038	0.000	0.000	0.000	0.000
112	A	112	ASN	0	0.025	0.021	23.272	-0.227	-0.227	0.000	0.000	0.000	0.000
113	A	113	GLY	0	0.040	0.027	26.475	-0.292	-0.292	0.000	0.000	0.000	0.000
114	A	114	THR	0	-0.053	-0.033	28.675	0.323	0.323	0.000	0.000	0.000	0.000
115	A	115	SER	0	0.032	-0.005	29.620	-0.156	-0.156	0.000	0.000	0.000	0.000
116	A	116	SER	0	-0.011	0.006	30.700	-0.118	-0.118	0.000	0.000	0.000	0.000
117	A	117	SER	0	-0.003	0.006	29.730	0.156	0.156	0.000	0.000	0.000	0.000
118	A	118	PRO	0	0.012	0.003	28.826	-0.331	-0.331	0.000	0.000	0.000	0.000
119	A	119	ILE	0	-0.045	-0.030	25.558	-0.496	-0.496	0.000	0.000	0.000	0.000
120	A	120	TYR	0	0.001	0.024	25.188	-0.363	-0.363	0.000	0.000	0.000	0.000
121	A	121	GLY	0	0.012	0.009	22.673	-0.286	-0.286	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.864	0.936	20.526	12.006	12.006	0.000	0.000	0.000	0.000
123	A	123	VAL	0	-0.020	-0.019	20.341	-0.607	-0.607	0.000	0.000	0.000	0.000
124	A	124	ASP	-1	-0.807	-0.902	17.449	-16.273	-16.273	0.000	0.000	0.000	0.000
125	A	125	THR	0	-0.017	-0.021	20.384	0.049	0.049	0.000	0.000	0.000	0.000
126	A	126	ALA	0	0.025	0.031	20.713	0.486	0.486	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.702	0.819	16.434	17.619	17.619	0.000	0.000	0.000	0.000
128	A	128	MET	0	0.003	0.017	21.841	0.053	0.053	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.051	0.024	25.161	-0.208	-0.208	0.000	0.000	0.000	0.000
130	A	130	VAL	0	-0.036	-0.012	26.789	0.262	0.262	0.000	0.000	0.000	0.000
131	A	131	MET	0	-0.010	0.003	29.118	-0.302	-0.302	0.000	0.000	0.000	0.000
132	A	132	GLY	0	0.070	0.018	32.214	0.184	0.184	0.000	0.000	0.000	0.000
133	A	133	TRP	0	-0.027	-0.007	35.825	-0.031	-0.031	0.000	0.000	0.000	0.000
134	A	134	SER	0	-0.001	0.007	38.781	0.169	0.169	0.000	0.000	0.000	0.000
135	A	135	MET	0	0.024	0.027	41.099	-0.132	-0.132	0.000	0.000	0.000	0.000
136	A	136	GLY	0	0.028	0.016	39.162	-0.025	-0.025	0.000	0.000	0.000	0.000
137	A	137	GLY	0	-0.025	0.002	36.805	-0.277	-0.277	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.062	0.019	37.398	-0.163	-0.163	0.000	0.000	0.000	0.000
139	A	139	GLY	0	0.000	-0.011	38.960	-0.059	-0.059	0.000	0.000	0.000	0.000
140	A	140	SER	0	-0.017	-0.017	33.526	-0.206	-0.206	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.001	0.011	34.232	-0.294	-0.294	0.000	0.000	0.000	0.000
142	A	142	ILE	0	0.005	0.006	36.254	-0.045	-0.045	0.000	0.000	0.000	0.000
143	A	143	SER	0	-0.027	-0.020	33.711	0.063	0.063	0.000	0.000	0.000	0.000
144	A	144	ALA	0	-0.031	-0.014	32.085	-0.163	-0.163	0.000	0.000	0.000	0.000
145	A	145	ALA	0	-0.002	0.006	33.045	-0.153	-0.153	0.000	0.000	0.000	0.000
146	A	146	ASN	0	-0.010	-0.002	35.845	0.096	0.096	0.000	0.000	0.000	0.000
147	A	147	ASN	0	-0.045	-0.027	31.934	0.108	0.108	0.000	0.000	0.000	0.000
148	A	148	PRO	0	0.086	0.038	30.636	-0.394	-0.394	0.000	0.000	0.000	0.000
149	A	149	SER	0	-0.035	-0.013	27.109	-0.402	-0.402	0.000	0.000	0.000	0.000
150	A	150	LEU	0	-0.078	-0.038	25.913	-0.578	-0.578	0.000	0.000	0.000	0.000
151	A	151	LYS	1	0.900	0.945	21.426	13.370	13.370	0.000	0.000	0.000	0.000
152	A	152	ALA	0	0.015	0.006	23.926	-0.350	-0.350	0.000	0.000	0.000	0.000
153	A	153	ALA	0	0.015	0.006	25.833	0.294	0.294	0.000	0.000	0.000	0.000
154	A	154	ALA	0	-0.021	-0.010	28.434	-0.193	-0.193	0.000	0.000	0.000	0.000
155	A	155	PRO	0	-0.029	0.007	30.414	0.156	0.156	0.000	0.000	0.000	0.000
156	A	156	GLN	0	-0.005	-0.006	34.246	-0.346	-0.346	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.023	-0.002	36.332	0.188	0.188	0.000	0.000	0.000	0.000
158	A	158	PRO	0	-0.056	-0.015	37.581	0.188	0.188	0.000	0.000	0.000	0.000
159	A	159	TRP	0	0.070	0.023	40.059	0.075	0.075	0.000	0.000	0.000	0.000
160	A	160	ASP	-1	-0.799	-0.939	42.476	-7.461	-7.461	0.000	0.000	0.000	0.000
161	A	161	SER	0	-0.076	-0.023	44.431	0.115	0.115	0.000	0.000	0.000	0.000
162	A	162	SER	0	-0.020	0.008	43.850	0.175	0.175	0.000	0.000	0.000	0.000
163	A	163	THR	0	0.043	0.000	43.443	-0.117	-0.117	0.000	0.000	0.000	0.000
164	A	164	ASN	0	0.005	0.023	42.298	-0.332	-0.332	0.000	0.000	0.000	0.000
165	A	165	PHE	0	0.040	-0.006	37.489	0.004	0.004	0.000	0.000	0.000	0.000
166	A	166	SER	0	-0.006	-0.017	37.247	-0.279	-0.279	0.000	0.000	0.000	0.000
167	A	167	SER	0	-0.026	-0.008	37.026	-0.146	-0.146	0.000	0.000	0.000	0.000
168	A	168	VAL	0	-0.034	-0.013	32.139	-0.227	-0.227	0.000	0.000	0.000	0.000
169	A	169	THR	0	0.034	0.013	29.441	-0.066	-0.066	0.000	0.000	0.000	0.000
170	A	170	VAL	0	-0.034	0.000	27.475	-0.451	-0.451	0.000	0.000	0.000	0.000
171	A	171	PRO	0	0.021	0.021	24.132	0.366	0.366	0.000	0.000	0.000	0.000
172	A	172	THR	0	-0.020	-0.009	27.115	-0.028	-0.028	0.000	0.000	0.000	0.000
173	A	173	LEU	0	-0.032	-0.005	27.533	0.068	0.068	0.000	0.000	0.000	0.000
174	A	174	ILE	0	-0.005	-0.010	30.264	0.111	0.111	0.000	0.000	0.000	0.000
175	A	175	PHE	0	0.002	0.000	29.287	-0.026	-0.026	0.000	0.000	0.000	0.000
176	A	176	ALA	0	0.027	0.006	34.801	0.228	0.228	0.000	0.000	0.000	0.000
177	A	177	CYS	0	-0.100	-0.035	38.300	-0.392	-0.392	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.750	-0.868	41.037	-7.287	-7.287	0.000	0.000	0.000	0.000
179	A	179	ASN	0	-0.055	-0.012	43.197	0.245	0.245	0.000	0.000	0.000	0.000
180	A	180	ASP	-1	-0.806	-0.893	43.840	-7.220	-7.220	0.000	0.000	0.000	0.000
181	A	181	SER	0	0.018	-0.001	46.230	0.035	0.035	0.000	0.000	0.000	0.000
182	A	182	ILE	0	-0.067	-0.029	47.068	0.137	0.137	0.000	0.000	0.000	0.000
183	A	183	ALA	0	-0.023	-0.024	44.314	0.060	0.060	0.000	0.000	0.000	0.000
184	A	184	PRO	0	0.038	0.039	44.968	-0.161	-0.161	0.000	0.000	0.000	0.000
185	A	185	VAL	0	0.058	0.043	41.425	-0.024	-0.024	0.000	0.000	0.000	0.000
186	A	186	ASN	0	0.009	-0.009	43.850	-0.124	-0.124	0.000	0.000	0.000	0.000
187	A	187	SER	0	-0.039	-0.021	46.042	0.070	0.070	0.000	0.000	0.000	0.000
188	A	188	SER	0	0.012	-0.008	43.898	-0.033	-0.033	0.000	0.000	0.000	0.000
189	A	189	ALA	0	0.005	-0.008	39.350	-0.135	-0.135	0.000	0.000	0.000	0.000
190	A	190	LEU	0	0.009	0.017	39.292	-0.222	-0.222	0.000	0.000	0.000	0.000
191	A	191	PRO	0	0.024	0.019	40.464	-0.150	-0.150	0.000	0.000	0.000	0.000
192	A	192	ILE	0	-0.003	0.006	37.851	-0.093	-0.093	0.000	0.000	0.000	0.000
193	A	193	TYR	0	0.015	0.003	32.939	-0.316	-0.316	0.000	0.000	0.000	0.000
194	A	194	ASP	-1	-0.893	-0.954	36.848	-8.404	-8.404	0.000	0.000	0.000	0.000
195	A	195	SER	0	-0.090	-0.036	38.976	-0.070	-0.070	0.000	0.000	0.000	0.000
196	A	196	MET	0	-0.033	0.021	33.980	-0.110	-0.110	0.000	0.000	0.000	0.000
197	A	197	SER	0	0.037	0.010	35.137	-0.107	-0.107	0.000	0.000	0.000	0.000
198	A	198	ALA	0	0.016	0.017	32.755	-0.140	-0.140	0.000	0.000	0.000	0.000
199	A	199	ASN	0	-0.003	-0.028	29.144	-0.208	-0.208	0.000	0.000	0.000	0.000
200	A	200	ALA	0	-0.004	0.024	25.610	0.080	0.080	0.000	0.000	0.000	0.000
201	A	201	LYS	1	0.846	0.910	27.687	9.270	9.270	0.000	0.000	0.000	0.000
202	A	202	GLN	0	-0.022	-0.021	26.650	-0.144	-0.144	0.000	0.000	0.000	0.000
203	A	203	PHE	0	0.013	0.016	30.893	0.107	0.107	0.000	0.000	0.000	0.000
204	A	204	LEU	0	-0.006	0.001	30.352	-0.124	-0.124	0.000	0.000	0.000	0.000
205	A	205	GLU	-1	-0.828	-0.888	34.082	-7.856	-7.856	0.000	0.000	0.000	0.000
206	A	206	ILE	0	-0.039	-0.031	34.491	-0.080	-0.080	0.000	0.000	0.000	0.000
207	A	207	ASN	0	0.061	0.027	38.162	0.289	0.289	0.000	0.000	0.000	0.000
208	A	208	GLY	0	-0.020	-0.026	40.754	-0.057	-0.057	0.000	0.000	0.000	0.000
209	A	209	GLY	0	-0.064	-0.030	41.578	0.090	0.090	0.000	0.000	0.000	0.000
210	A	210	SER	0	0.058	0.029	42.518	0.042	0.042	0.000	0.000	0.000	0.000
211	A	211	HIS	0	-0.005	-0.031	42.841	-0.164	-0.164	0.000	0.000	0.000	0.000
212	A	212	SER	0	-0.026	-0.009	41.638	-0.150	-0.150	0.000	0.000	0.000	0.000
213	A	214	ALA	0	0.075	0.034	34.771	-0.191	-0.191	0.000	0.000	0.000	0.000
214	A	215	ASN	0	-0.009	0.000	35.510	-0.350	-0.350	0.000	0.000	0.000	0.000
215	A	216	SER	0	-0.069	-0.057	36.197	-0.253	-0.253	0.000	0.000	0.000	0.000
216	A	217	GLY	0	0.011	0.012	36.601	0.235	0.235	0.000	0.000	0.000	0.000
217	A	218	ASN	0	-0.002	0.012	34.520	0.070	0.070	0.000	0.000	0.000	0.000
218	A	219	SER	0	0.045	0.014	36.872	-0.252	-0.252	0.000	0.000	0.000	0.000
219	A	220	ASN	0	0.047	0.026	34.525	-0.184	-0.184	0.000	0.000	0.000	0.000
220	A	221	GLN	0	-0.012	-0.003	32.030	-0.490	-0.490	0.000	0.000	0.000	0.000
221	A	222	ALA	0	0.008	0.028	29.400	-0.371	-0.371	0.000	0.000	0.000	0.000
222	A	223	LEU	0	0.045	0.016	28.401	-0.470	-0.470	0.000	0.000	0.000	0.000
223	A	224	ILE	0	0.024	0.010	28.683	-0.378	-0.378	0.000	0.000	0.000	0.000
224	A	225	GLY	0	0.020	0.007	27.979	-0.237	-0.237	0.000	0.000	0.000	0.000
225	A	226	LYS	1	0.855	0.932	23.451	12.052	12.052	0.000	0.000	0.000	0.000
226	A	227	LYS	1	0.791	0.886	24.102	11.721	11.721	0.000	0.000	0.000	0.000
227	A	228	GLY	0	0.035	0.019	25.438	-0.251	-0.251	0.000	0.000	0.000	0.000
228	A	229	VAL	0	-0.036	-0.020	20.757	-0.365	-0.365	0.000	0.000	0.000	0.000
229	A	230	ALA	0	0.007	0.001	20.551	-0.735	-0.735	0.000	0.000	0.000	0.000
230	A	231	TRP	0	-0.027	-0.020	20.831	-0.878	-0.878	0.000	0.000	0.000	0.000
231	A	232	MET	0	-0.004	-0.004	22.320	-0.381	-0.381	0.000	0.000	0.000	0.000
232	A	233	LYS	1	0.791	0.903	15.326	18.572	18.572	0.000	0.000	0.000	0.000
233	A	234	ARG	1	0.873	0.937	17.424	16.884	16.884	0.000	0.000	0.000	0.000
234	A	235	PHE	0	-0.017	-0.007	18.586	-0.651	-0.651	0.000	0.000	0.000	0.000
235	A	236	MET	0	-0.011	0.017	20.027	0.277	0.277	0.000	0.000	0.000	0.000
236	A	237	ASP	-1	-0.827	-0.892	14.785	-18.779	-18.779	0.000	0.000	0.000	0.000
237	A	238	ASN	0	-0.013	0.004	14.311	-0.991	-0.991	0.000	0.000	0.000	0.000
238	A	239	ASP	-1	-0.751	-0.861	12.676	-26.794	-26.794	0.000	0.000	0.000	0.000
239	A	240	THR	0	0.018	0.003	11.756	0.806	0.806	0.000	0.000	0.000	0.000
240	A	241	ARG	1	0.750	0.859	9.437	28.109	28.109	0.000	0.000	0.000	0.000
241	A	242	TYR	0	0.010	-0.005	13.390	1.588	1.588	0.000	0.000	0.000	0.000
242	A	243	SER	0	-0.010	-0.023	16.091	1.259	1.259	0.000	0.000	0.000	0.000
243	A	244	THR	0	0.028	0.025	18.271	0.618	0.618	0.000	0.000	0.000	0.000
244	A	245	PHE	0	0.023	0.011	17.844	0.697	0.697	0.000	0.000	0.000	0.000
245	A	246	ALA	0	-0.007	0.006	21.116	0.758	0.758	0.000	0.000	0.000	0.000
246	A	247	CYS	0	-0.033	-0.028	22.501	-0.112	-0.112	0.000	0.000	0.000	0.000
247	A	248	GLU	-1	-0.878	-0.934	23.984	-12.802	-12.802	0.000	0.000	0.000	0.000
248	A	249	ASN	0	0.067	0.039	25.657	0.176	0.176	0.000	0.000	0.000	0.000
249	A	250	PRO	0	-0.049	-0.019	28.069	-0.143	-0.143	0.000	0.000	0.000	0.000
250	A	251	ASN	0	0.010	-0.006	29.112	0.588	0.588	0.000	0.000	0.000	0.000
251	A	252	SER	0	0.001	-0.001	31.362	0.111	0.111	0.000	0.000	0.000	0.000
252	A	253	THR	0	0.038	0.015	33.695	0.013	0.013	0.000	0.000	0.000	0.000
253	A	254	ARG	1	0.851	0.916	34.900	8.909	8.909	0.000	0.000	0.000	0.000
254	A	255	VAL	0	-0.047	-0.018	33.084	-0.031	-0.031	0.000	0.000	0.000	0.000
255	A	256	SER	0	0.001	-0.022	36.523	-0.011	-0.011	0.000	0.000	0.000	0.000
256	A	257	ASP	-1	-0.783	-0.873	38.232	-8.313	-8.313	0.000	0.000	0.000	0.000
257	A	258	PHE	0	-0.049	-0.036	28.671	-0.230	-0.230	0.000	0.000	0.000	0.000
258	A	259	ARG	1	0.850	0.921	33.921	8.294	8.294	0.000	0.000	0.000	0.000
259	A	260	THR	0	-0.025	-0.031	28.281	-0.380	-0.380	0.000	0.000	0.000	0.000
260	A	261	ASN	0	-0.006	-0.006	30.226	0.181	0.181	0.000	0.000	0.000	0.000
261	A	262	ASN	0	0.027	0.005	27.324	-0.268	-0.268	0.000	0.000	0.000	0.000
262	A	264	SER	0	0.008	0.007	23.442	0.415	0.415	0.000	0.000	0.000	0.000
263	A	265	LEU	0	-0.044	-0.030	20.235	-0.789	-0.789	0.000	0.000	0.000	0.000
264	A	266	GLU	-1	-0.891	-0.919	21.777	-11.957	-11.957	0.000	0.000	0.000	0.000
265	A	267	HIS	0	-0.025	-0.014	17.709	0.061	0.061	0.000	0.000	0.000	0.000
266	A	268	HIS	0	-0.045	-0.028	23.071	-0.028	-0.028	0.000	0.000	0.000	0.000

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