FMO DATABASE

FMODB ID: 5G2NZ

Calculation Name: 7DC5-A-Xray547

Preferred Name:

Target Type:

Ligand Name: sulfate ion

Ligand 3-letter code: SO4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 7DC5

Chain ID: A

ChEMBL ID:

UniProt ID:

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	223
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2269049.287814
FMO2-HF: Nuclear repulsion	2192806.703571
FMO2-HF: Total energy	-76242.584243
FMO2-MP2: Total energy	-76469.110115

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.
-117.093	-118.738	18.032	-9.17	-7.214	-0.096

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 : 0.789 / q_NPA : 0.876

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	PRO	0	-0.009	0.016	3.626	-4.392	-3.067	0.010	-0.679	-0.655	-0.001
117	A	117	PRO	0	-0.025	0.001	2.693	1.512	2.221	0.387	-0.286	-0.810	-0.002
118	A	118	GLY	0	0.019	0.007	4.792	-0.740	-0.564	-0.001	-0.012	-0.162	0.000
137	A	137	THR	0	-0.004	-0.021	4.195	5.084	5.167	-0.001	-0.007	-0.075	0.000
139	A	139	THR	0	-0.022	-0.019	4.458	5.236	5.317	-0.001	-0.005	-0.074	0.000
140	A	140	ASP	-1	-0.813	-0.856	1.673	-126.515	-130.996	17.635	-8.001	-5.153	-0.092
141	A	141	THR	0	-0.024	-0.041	3.519	11.702	12.164	0.003	-0.180	-0.285	-0.001
4	A	4	THR	0	0.025	0.018	6.091	-3.306	-3.306	0.000	0.000	0.000	0.000
5	A	5	ALA	0	0.069	0.032	7.914	2.032	2.032	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.016	0.014	9.475	1.652	1.652	0.000	0.000	0.000	0.000
7	A	7	PRO	0	-0.042	-0.011	13.210	0.348	0.348	0.000	0.000	0.000	0.000
8	A	8	LEU	0	0.055	0.010	15.338	0.968	0.968	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.012	0.019	18.251	0.913	0.913	0.000	0.000	0.000	0.000
10	A	10	THR	0	-0.052	-0.064	20.739	-0.061	-0.061	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.041	0.011	21.821	0.412	0.412	0.000	0.000	0.000	0.000
12	A	12	GLY	0	-0.034	-0.018	20.011	-0.099	-0.099	0.000	0.000	0.000	0.000
13	A	13	ASN	0	-0.064	-0.025	20.684	-0.300	-0.300	0.000	0.000	0.000	0.000
14	A	14	TYR	0	-0.040	-0.013	23.557	0.513	0.513	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.000	0.013	23.161	-0.742	-0.742	0.000	0.000	0.000	0.000
16	A	16	ILE	0	-0.031	-0.016	24.691	-0.261	-0.261	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.008	-0.001	25.218	0.307	0.307	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.002	0.012	27.278	-0.259	-0.259	0.000	0.000	0.000	0.000
19	A	19	SER	0	0.025	-0.011	30.013	0.013	0.013	0.000	0.000	0.000	0.000
20	A	20	THR	0	-0.057	-0.042	32.477	0.228	0.228	0.000	0.000	0.000	0.000
21	A	21	ALA	0	0.018	-0.005	34.346	0.305	0.305	0.000	0.000	0.000	0.000
22	A	22	VAL	0	0.012	0.013	31.973	-0.363	-0.363	0.000	0.000	0.000	0.000
23	A	23	SER	0	-0.008	0.003	34.378	0.228	0.228	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.007	0.004	34.580	-0.387	-0.387	0.000	0.000	0.000	0.000
25	A	25	VAL	0	0.010	0.011	36.418	0.291	0.291	0.000	0.000	0.000	0.000
26	A	26	PRO	0	-0.028	0.005	37.330	-0.222	-0.222	0.000	0.000	0.000	0.000
27	A	27	GLN	0	-0.027	-0.014	36.728	0.257	0.257	0.000	0.000	0.000	0.000
28	A	28	SER	0	-0.014	-0.033	32.561	-0.196	-0.196	0.000	0.000	0.000	0.000
29	A	29	ALA	0	-0.022	-0.017	31.065	0.227	0.227	0.000	0.000	0.000	0.000
30	A	30	ILE	0	0.014	0.016	27.926	-0.437	-0.437	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.033	-0.018	26.197	0.380	0.380	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.036	0.014	25.687	-0.670	-0.670	0.000	0.000	0.000	0.000
33	A	33	ALA	0	-0.024	-0.004	26.980	0.398	0.398	0.000	0.000	0.000	0.000
34	A	34	VAL	0	0.040	0.011	27.919	-0.395	-0.395	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.023	0.007	29.784	0.311	0.311	0.000	0.000	0.000	0.000
36	A	36	ILE	0	-0.064	-0.014	30.834	-0.231	-0.231	0.000	0.000	0.000	0.000
37	A	37	SER	0	0.022	0.015	32.338	0.314	0.314	0.000	0.000	0.000	0.000
38	A	38	PRO	0	0.023	0.012	32.503	-0.333	-0.333	0.000	0.000	0.000	0.000
39	A	39	ALA	0	-0.009	-0.001	35.875	0.277	0.277	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.036	0.018	37.233	-0.131	-0.131	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.062	0.002	39.031	-0.125	-0.125	0.000	0.000	0.000	0.000
42	A	42	THR	0	-0.030	-0.016	40.059	-0.018	-0.018	0.000	0.000	0.000	0.000
43	A	43	PHE	0	-0.045	-0.023	38.414	0.102	0.102	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.011	0.016	34.675	-0.295	-0.295	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.013	-0.021	37.991	0.229	0.229	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.031	0.004	38.519	-0.186	-0.186	0.000	0.000	0.000	0.000
47	A	47	PHE	0	0.032	-0.002	33.548	0.036	0.036	0.000	0.000	0.000	0.000
48	A	48	SER	0	-0.038	0.006	39.093	0.039	0.039	0.000	0.000	0.000	0.000
49	A	49	LEU	0	0.011	0.013	38.501	-0.048	-0.048	0.000	0.000	0.000	0.000
50	A	50	THR	0	0.016	0.017	41.581	0.279	0.279	0.000	0.000	0.000	0.000
51	A	51	MET	0	-0.015	0.005	41.537	-0.275	-0.275	0.000	0.000	0.000	0.000
52	A	52	SER	0	-0.022	-0.014	40.778	0.172	0.172	0.000	0.000	0.000	0.000
53	A	53	GLY	0	0.033	-0.004	42.892	0.067	0.067	0.000	0.000	0.000	0.000
54	A	54	THR	0	-0.013	0.014	41.553	0.061	0.061	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.025	0.011	43.675	0.043	0.043	0.000	0.000	0.000	0.000
56	A	56	THR	0	-0.022	-0.015	38.764	-0.147	-0.147	0.000	0.000	0.000	0.000
57	A	57	PHE	0	0.039	0.031	36.336	-0.255	-0.255	0.000	0.000	0.000	0.000
58	A	58	SER	0	0.014	0.020	37.525	0.288	0.288	0.000	0.000	0.000	0.000
59	A	59	THR	0	-0.001	-0.009	37.059	-0.250	-0.250	0.000	0.000	0.000	0.000
60	A	60	SER	0	0.055	-0.007	36.692	0.122	0.122	0.000	0.000	0.000	0.000
61	A	61	THR	0	0.032	0.016	37.084	-0.222	-0.222	0.000	0.000	0.000	0.000
62	A	62	GLN	0	0.030	0.028	35.028	-0.231	-0.231	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.021	-0.005	31.300	-0.329	-0.329	0.000	0.000	0.000	0.000
64	A	64	THR	0	0.006	0.018	30.306	0.310	0.310	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.011	-0.015	30.045	-0.529	-0.529	0.000	0.000	0.000	0.000
66	A	66	GLN	0	-0.029	-0.001	31.655	0.271	0.271	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.013	0.014	32.247	-0.336	-0.336	0.000	0.000	0.000	0.000
68	A	68	THR	0	-0.016	-0.016	32.583	0.235	0.235	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.044	0.018	34.390	-0.216	-0.216	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.018	0.001	36.225	0.072	0.072	0.000	0.000	0.000	0.000
71	A	71	ASP	-1	-0.837	-0.914	37.510	-7.831	-7.831	0.000	0.000	0.000	0.000
72	A	72	TYR	0	-0.089	-0.042	38.131	0.203	0.203	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.040	0.016	40.716	0.004	0.004	0.000	0.000	0.000	0.000
74	A	74	THR	0	0.004	-0.005	39.766	-0.262	-0.262	0.000	0.000	0.000	0.000
75	A	75	PRO	0	0.014	-0.006	36.060	0.139	0.139	0.000	0.000	0.000	0.000
76	A	76	THR	0	-0.015	-0.030	34.896	-0.236	-0.236	0.000	0.000	0.000	0.000
77	A	77	PRO	0	0.037	0.025	34.622	-0.319	-0.319	0.000	0.000	0.000	0.000
78	A	78	SER	0	0.008	0.020	34.720	-0.300	-0.300	0.000	0.000	0.000	0.000
79	A	79	ILE	0	0.025	0.016	30.131	-0.294	-0.294	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.010	0.010	30.044	-0.427	-0.427	0.000	0.000	0.000	0.000
81	A	81	THR	0	-0.059	-0.039	30.347	-0.186	-0.186	0.000	0.000	0.000	0.000
82	A	82	THR	0	-0.036	-0.011	27.036	-0.164	-0.164	0.000	0.000	0.000	0.000
83	A	83	ALA	0	0.033	0.024	25.913	-0.421	-0.421	0.000	0.000	0.000	0.000
84	A	84	ILE	0	-0.001	-0.012	25.647	-0.546	-0.546	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.030	0.023	26.678	-0.242	-0.242	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.801	-0.868	22.335	-13.704	-13.704	0.000	0.000	0.000	0.000
87	A	87	MET	0	-0.006	0.014	21.843	-0.887	-0.887	0.000	0.000	0.000	0.000
88	A	88	GLY	0	0.007	0.007	22.409	-0.465	-0.465	0.000	0.000	0.000	0.000
89	A	89	THR	0	-0.038	-0.020	20.376	-0.265	-0.265	0.000	0.000	0.000	0.000
90	A	90	ALA	0	-0.008	-0.006	18.118	-0.720	-0.720	0.000	0.000	0.000	0.000
91	A	91	TYR	0	-0.001	-0.015	17.969	-0.752	-0.752	0.000	0.000	0.000	0.000
92	A	92	THR	0	0.002	-0.012	19.528	-0.337	-0.337	0.000	0.000	0.000	0.000
93	A	93	ASN	0	-0.013	0.018	14.987	-1.279	-1.279	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.074	0.030	15.037	-1.089	-1.089	0.000	0.000	0.000	0.000
95	A	95	ALA	0	-0.015	-0.009	16.098	-0.549	-0.549	0.000	0.000	0.000	0.000
96	A	96	THR	0	-0.073	-0.054	18.849	0.233	0.233	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.753	0.891	10.265	25.956	25.956	0.000	0.000	0.000	0.000
98	A	98	SER	0	0.039	0.018	15.291	-0.060	-0.060	0.000	0.000	0.000	0.000
99	A	99	GLY	0	-0.002	-0.004	13.115	-1.160	-1.160	0.000	0.000	0.000	0.000
100	A	100	PRO	0	-0.015	-0.012	11.445	-1.810	-1.810	0.000	0.000	0.000	0.000
101	A	101	ASP	-1	-0.837	-0.903	7.240	-35.530	-35.530	0.000	0.000	0.000	0.000
102	A	102	PHE	0	-0.054	-0.025	7.563	1.724	1.724	0.000	0.000	0.000	0.000
103	A	103	LEU	0	0.025	0.006	12.381	0.099	0.099	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.787	-0.873	16.119	-14.108	-14.108	0.000	0.000	0.000	0.000
105	A	105	ILE	0	0.002	0.015	14.044	0.707	0.707	0.000	0.000	0.000	0.000
106	A	106	TYR	0	0.034	0.001	14.244	0.343	0.343	0.000	0.000	0.000	0.000
107	A	107	THR	0	-0.011	0.007	19.760	0.697	0.697	0.000	0.000	0.000	0.000
108	A	108	GLY	0	0.031	0.021	19.854	0.478	0.478	0.000	0.000	0.000	0.000
109	A	109	ALA	0	-0.035	-0.012	20.849	0.035	0.035	0.000	0.000	0.000	0.000
110	A	110	LEU	0	0.023	0.002	16.335	-0.462	-0.462	0.000	0.000	0.000	0.000
111	A	111	GLY	0	-0.032	-0.001	18.865	-0.457	-0.457	0.000	0.000	0.000	0.000
112	A	112	GLY	0	-0.001	-0.004	20.605	0.232	0.232	0.000	0.000	0.000	0.000
113	A	113	THR	0	-0.067	-0.036	15.761	-0.715	-0.715	0.000	0.000	0.000	0.000
114	A	114	THR	0	-0.003	-0.020	11.391	0.020	0.020	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.031	-0.004	11.005	-0.477	-0.477	0.000	0.000	0.000	0.000
116	A	116	LEU	0	0.053	0.030	6.338	-1.306	-1.306	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.087	-0.040	6.613	1.210	1.210	0.000	0.000	0.000	0.000
120	A	120	TYR	0	-0.034	-0.047	8.852	2.553	2.553	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.825	0.911	12.563	15.986	15.986	0.000	0.000	0.000	0.000
122	A	122	TRP	0	-0.023	-0.028	14.958	-0.318	-0.318	0.000	0.000	0.000	0.000
123	A	123	THR	0	-0.057	-0.061	19.423	0.309	0.309	0.000	0.000	0.000	0.000
124	A	124	SER	0	-0.017	-0.013	22.393	0.528	0.528	0.000	0.000	0.000	0.000
125	A	125	SER	0	-0.027	-0.012	23.219	-0.328	-0.328	0.000	0.000	0.000	0.000
126	A	126	VAL	0	0.017	0.020	18.855	-0.196	-0.196	0.000	0.000	0.000	0.000
127	A	127	GLY	0	0.014	0.006	22.161	0.416	0.416	0.000	0.000	0.000	0.000
128	A	128	ALA	0	-0.013	0.013	20.884	-0.299	-0.299	0.000	0.000	0.000	0.000
129	A	129	SER	0	0.022	-0.004	22.917	0.190	0.190	0.000	0.000	0.000	0.000
130	A	130	ALA	0	-0.030	-0.028	23.971	0.523	0.523	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.787	-0.901	21.535	-13.244	-13.244	0.000	0.000	0.000	0.000
132	A	132	PHE	0	-0.029	-0.005	15.387	0.162	0.162	0.000	0.000	0.000	0.000
133	A	133	THR	0	-0.002	0.001	13.013	0.092	0.092	0.000	0.000	0.000	0.000
134	A	134	ILE	0	0.010	0.017	9.859	-0.375	-0.375	0.000	0.000	0.000	0.000
135	A	135	SER	0	-0.032	-0.019	9.476	0.395	0.395	0.000	0.000	0.000	0.000
136	A	136	GLY	0	0.040	0.006	5.858	-3.050	-3.050	0.000	0.000	0.000	0.000
138	A	138	SER	0	0.002	0.005	6.543	-2.565	-2.565	0.000	0.000	0.000	0.000
142	A	142	TRP	0	-0.008	-0.018	6.053	-4.821	-4.821	0.000	0.000	0.000	0.000
143	A	143	ILE	0	-0.042	-0.003	8.911	2.411	2.411	0.000	0.000	0.000	0.000
144	A	144	PHE	0	0.009	0.006	11.598	-0.432	-0.432	0.000	0.000	0.000	0.000
145	A	145	GLN	0	-0.026	-0.034	14.613	1.281	1.281	0.000	0.000	0.000	0.000
146	A	146	ILE	0	-0.024	-0.014	17.142	0.196	0.196	0.000	0.000	0.000	0.000
147	A	147	ASP	-1	-0.763	-0.873	20.390	-13.932	-13.932	0.000	0.000	0.000	0.000
148	A	148	GLY	0	0.004	0.009	23.641	0.654	0.654	0.000	0.000	0.000	0.000
149	A	149	THR	0	-0.038	-0.033	25.117	-0.257	-0.257	0.000	0.000	0.000	0.000
150	A	150	LEU	0	0.020	0.018	20.111	-0.337	-0.337	0.000	0.000	0.000	0.000
151	A	151	GLY	0	-0.003	0.001	23.756	0.458	0.458	0.000	0.000	0.000	0.000
152	A	152	LEU	0	-0.028	-0.009	21.775	-0.488	-0.488	0.000	0.000	0.000	0.000
153	A	153	ALA	0	0.037	0.011	24.627	0.476	0.476	0.000	0.000	0.000	0.000
154	A	154	ALA	0	0.031	0.002	27.425	-0.206	-0.206	0.000	0.000	0.000	0.000
155	A	155	GLY	0	-0.045	-0.016	29.021	0.053	0.053	0.000	0.000	0.000	0.000
156	A	156	LYS	1	0.841	0.944	24.375	10.953	10.953	0.000	0.000	0.000	0.000
157	A	157	LYS	1	0.901	0.939	22.238	11.899	11.899	0.000	0.000	0.000	0.000
158	A	158	ILE	0	-0.021	0.012	16.117	-0.209	-0.209	0.000	0.000	0.000	0.000
159	A	159	THR	0	-0.001	0.003	16.601	0.488	0.488	0.000	0.000	0.000	0.000
160	A	160	LEU	0	-0.022	-0.004	12.707	-1.208	-1.208	0.000	0.000	0.000	0.000
161	A	161	ALA	0	0.023	0.002	12.201	1.325	1.325	0.000	0.000	0.000	0.000
162	A	162	GLY	0	0.017	-0.003	9.913	-2.179	-2.179	0.000	0.000	0.000	0.000
163	A	163	GLY	0	0.003	0.000	10.389	-0.781	-0.781	0.000	0.000	0.000	0.000
164	A	164	ALA	0	-0.017	0.009	8.645	-0.501	-0.501	0.000	0.000	0.000	0.000
165	A	165	GLN	0	-0.013	-0.026	9.467	5.466	5.466	0.000	0.000	0.000	0.000
166	A	166	ALA	0	0.062	0.032	11.118	-1.492	-1.492	0.000	0.000	0.000	0.000
167	A	167	LYS	1	0.918	0.960	12.024	23.295	23.295	0.000	0.000	0.000	0.000
168	A	168	ASN	0	-0.071	-0.033	7.146	3.614	3.614	0.000	0.000	0.000	0.000
169	A	169	ILE	0	-0.019	0.007	9.378	-2.927	-2.927	0.000	0.000	0.000	0.000
170	A	170	ILE	0	-0.029	-0.012	11.655	2.469	2.469	0.000	0.000	0.000	0.000
171	A	171	TRP	0	0.010	-0.007	14.004	-0.425	-0.425	0.000	0.000	0.000	0.000
172	A	172	VAL	0	-0.025	-0.011	15.963	0.722	0.722	0.000	0.000	0.000	0.000
173	A	173	VAL	0	0.009	0.010	18.599	0.061	0.061	0.000	0.000	0.000	0.000
174	A	174	ALA	0	-0.019	-0.002	21.972	0.377	0.377	0.000	0.000	0.000	0.000
175	A	175	GLY	0	0.038	0.012	24.993	0.570	0.570	0.000	0.000	0.000	0.000
176	A	176	ALA	0	-0.018	-0.006	26.362	-0.280	-0.280	0.000	0.000	0.000	0.000
177	A	177	VAL	0	0.021	-0.003	23.512	-0.247	-0.247	0.000	0.000	0.000	0.000
178	A	178	SER	0	-0.069	-0.032	26.364	0.616	0.616	0.000	0.000	0.000	0.000
179	A	179	ILE	0	0.011	0.014	23.342	-0.272	-0.272	0.000	0.000	0.000	0.000
180	A	180	GLU	-1	-0.811	-0.898	27.026	-9.676	-9.676	0.000	0.000	0.000	0.000
181	A	181	ALA	0	0.034	0.009	29.468	-0.196	-0.196	0.000	0.000	0.000	0.000
182	A	182	GLY	0	0.007	0.001	30.570	-0.057	-0.057	0.000	0.000	0.000	0.000
183	A	183	ALA	0	-0.057	-0.004	25.626	-0.206	-0.206	0.000	0.000	0.000	0.000
184	A	184	GLN	0	-0.008	-0.017	23.434	0.354	0.354	0.000	0.000	0.000	0.000
185	A	185	PHE	0	0.054	0.010	18.859	-0.353	-0.353	0.000	0.000	0.000	0.000
186	A	186	GLU	-1	-0.806	-0.898	15.823	-17.675	-17.675	0.000	0.000	0.000	0.000
187	A	187	GLY	0	0.021	0.008	15.241	-0.851	-0.851	0.000	0.000	0.000	0.000
188	A	188	VAL	0	-0.058	-0.029	15.630	1.435	1.435	0.000	0.000	0.000	0.000
189	A	189	ILE	0	-0.013	0.000	17.346	-0.642	-0.642	0.000	0.000	0.000	0.000
190	A	190	LEU	0	-0.005	0.003	17.143	0.675	0.675	0.000	0.000	0.000	0.000
191	A	191	ALA	0	0.014	0.004	20.642	-0.199	-0.199	0.000	0.000	0.000	0.000
192	A	192	LYS	1	0.886	0.941	23.888	12.134	12.134	0.000	0.000	0.000	0.000
193	A	193	THR	0	-0.041	-0.026	26.220	0.548	0.548	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.014	0.021	28.522	-0.122	-0.122	0.000	0.000	0.000	0.000
195	A	195	VAL	0	0.020	0.001	25.134	-0.343	-0.343	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.041	-0.013	28.119	0.509	0.509	0.000	0.000	0.000	0.000
197	A	197	LEU	0	0.015	0.009	25.855	-0.351	-0.351	0.000	0.000	0.000	0.000
198	A	198	LYS	1	0.846	0.897	29.553	10.171	10.171	0.000	0.000	0.000	0.000
199	A	199	THR	0	0.039	0.002	31.909	-0.158	-0.158	0.000	0.000	0.000	0.000
200	A	200	GLY	0	0.029	0.029	32.894	-0.060	-0.060	0.000	0.000	0.000	0.000
201	A	201	SER	0	-0.080	-0.027	27.802	-0.317	-0.317	0.000	0.000	0.000	0.000
202	A	202	SER	0	-0.014	-0.027	25.580	0.036	0.036	0.000	0.000	0.000	0.000
203	A	203	LEU	0	-0.012	0.007	20.990	-0.230	-0.230	0.000	0.000	0.000	0.000
204	A	204	ASN	0	-0.045	-0.027	18.740	0.920	0.920	0.000	0.000	0.000	0.000
205	A	205	GLY	0	0.023	-0.004	18.319	-1.099	-1.099	0.000	0.000	0.000	0.000
206	A	206	ARG	1	0.790	0.866	18.523	16.683	16.683	0.000	0.000	0.000	0.000
207	A	207	ILE	0	0.000	0.006	21.009	-0.488	-0.488	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.006	-0.011	19.932	0.509	0.509	0.000	0.000	0.000	0.000
209	A	209	ALA	0	0.031	0.012	23.658	-0.362	-0.362	0.000	0.000	0.000	0.000
210	A	210	GLN	0	0.043	0.021	24.379	0.745	0.745	0.000	0.000	0.000	0.000
211	A	211	THR	0	-0.001	0.008	28.382	0.331	0.331	0.000	0.000	0.000	0.000
212	A	212	SER	0	0.015	0.017	31.411	0.029	0.029	0.000	0.000	0.000	0.000
213	A	213	VAL	0	0.030	0.011	28.219	-0.337	-0.337	0.000	0.000	0.000	0.000
214	A	214	ALA	0	-0.006	0.006	30.912	0.351	0.351	0.000	0.000	0.000	0.000
215	A	215	LEU	0	0.013	0.005	29.403	-0.335	-0.335	0.000	0.000	0.000	0.000
216	A	216	GLN	0	0.042	0.016	32.867	0.307	0.307	0.000	0.000	0.000	0.000
217	A	217	SER	0	-0.030	-0.012	33.995	-0.087	-0.087	0.000	0.000	0.000	0.000
218	A	218	ALA	0	0.019	0.023	29.711	-0.117	-0.117	0.000	0.000	0.000	0.000
219	A	219	THR	0	-0.023	-0.018	26.856	0.146	0.146	0.000	0.000	0.000	0.000
220	A	220	VAL	0	0.004	-0.007	24.545	-0.372	-0.372	0.000	0.000	0.000	0.000
221	A	221	VAL	0	-0.003	0.001	22.785	0.361	0.361	0.000	0.000	0.000	0.000
222	A	222	GLN	0	0.030	0.018	21.756	-0.830	-0.830	0.000	0.000	0.000	0.000
223	A	223	LYS	0	0.067	0.059	16.528	-2.495	-2.495	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:1:ALA)