FMO DATABASE

FMODB ID: KZ3Z3

Calculation Name: 5CAG-A-Xray549

Preferred Name:

Target Type:

Ligand Name: sulfate ion

Ligand 3-letter code: SO4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5CAG

Chain ID: A

ChEMBL ID:

UniProt ID: A7LXW1

Base Structure: X-ray

Registration Date: 2025-10-12

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	291
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3776772.188413
FMO2-HF: Nuclear repulsion	3662660.880686
FMO2-HF: Total energy	-114111.307727
FMO2-MP2: Total energy	-114441.088238

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:0:GLY)

Summations of interaction energy for fragment #1(A:0:GLY)

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.
-131.138	-130.191	-0.01	-0.358	-0.579	-0.001

Interaction energy analysis for fragmet #1(A:0:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.867 / q_NPA : 0.921

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	18	LEU	0	0.037	0.016	3.849	1.863	2.810	-0.010	-0.358	-0.579	-0.001
4	A	19	THR	0	0.019	0.015	6.638	1.441	1.441	0.000	0.000	0.000	0.000
5	A	20	GLY	0	0.002	0.008	10.243	1.098	1.098	0.000	0.000	0.000	0.000
6	A	21	CYS	0	-0.026	-0.017	12.973	0.879	0.879	0.000	0.000	0.000	0.000
7	A	22	SER	0	0.021	0.013	16.496	-0.260	-0.260	0.000	0.000	0.000	0.000
8	A	23	ARG	1	0.821	0.877	19.955	11.558	11.558	0.000	0.000	0.000	0.000
9	A	24	ARG	1	0.865	0.918	22.935	10.555	10.555	0.000	0.000	0.000	0.000
10	A	25	ASP	-1	-0.817	-0.905	25.422	-12.102	-12.102	0.000	0.000	0.000	0.000
11	A	26	ILE	0	0.035	0.014	27.874	0.341	0.341	0.000	0.000	0.000	0.000
12	A	27	LEU	0	-0.086	-0.044	27.321	0.166	0.166	0.000	0.000	0.000	0.000
13	A	28	ASP	-1	-0.832	-0.872	29.291	-10.649	-10.649	0.000	0.000	0.000	0.000
14	A	29	ASP	-1	-0.889	-0.940	32.423	-9.314	-9.314	0.000	0.000	0.000	0.000
15	A	30	TYR	0	-0.062	-0.033	34.215	0.304	0.304	0.000	0.000	0.000	0.000
16	A	31	PRO	0	-0.028	-0.006	35.264	-0.137	-0.137	0.000	0.000	0.000	0.000
17	A	32	VAL	0	-0.006	-0.021	32.163	-0.057	-0.057	0.000	0.000	0.000	0.000
18	A	33	SER	0	0.000	0.009	35.416	0.074	0.074	0.000	0.000	0.000	0.000
19	A	34	GLY	0	-0.034	-0.011	33.953	-0.120	-0.120	0.000	0.000	0.000	0.000
20	A	35	VAL	0	0.012	0.013	31.605	0.270	0.270	0.000	0.000	0.000	0.000
21	A	36	ASP	-1	-0.887	-0.957	32.656	-9.320	-9.320	0.000	0.000	0.000	0.000
22	A	37	ILE	0	-0.012	0.008	29.141	0.186	0.186	0.000	0.000	0.000	0.000
23	A	38	LYS	1	0.938	0.962	31.239	8.107	8.107	0.000	0.000	0.000	0.000
24	A	39	LEU	0	-0.037	-0.023	27.268	0.064	0.064	0.000	0.000	0.000	0.000
25	A	40	ASP	-1	-0.836	-0.920	31.480	-8.630	-8.630	0.000	0.000	0.000	0.000
26	A	41	TRP	0	-0.010	-0.040	25.671	-0.267	-0.267	0.000	0.000	0.000	0.000
27	A	42	ASP	-1	-0.898	-0.936	32.520	-8.540	-8.540	0.000	0.000	0.000	0.000
28	A	43	GLY	0	-0.018	-0.011	35.836	0.143	0.143	0.000	0.000	0.000	0.000
29	A	44	VAL	0	-0.093	-0.029	29.803	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	45	THR	0	-0.023	-0.028	27.610	-0.083	-0.083	0.000	0.000	0.000	0.000
31	A	46	ASP	-1	-0.850	-0.899	30.872	-9.774	-9.774	0.000	0.000	0.000	0.000
32	A	47	GLN	0	-0.067	-0.042	26.028	-0.488	-0.488	0.000	0.000	0.000	0.000
33	A	48	LEU	0	-0.047	-0.026	26.368	-0.218	-0.218	0.000	0.000	0.000	0.000
34	A	49	PRO	0	-0.011	-0.006	21.704	-0.380	-0.380	0.000	0.000	0.000	0.000
35	A	50	GLU	-1	-0.821	-0.880	16.870	-17.304	-17.304	0.000	0.000	0.000	0.000
36	A	51	GLY	0	-0.008	-0.013	20.805	0.413	0.413	0.000	0.000	0.000	0.000
37	A	52	VAL	0	-0.042	-0.018	20.925	-0.234	-0.234	0.000	0.000	0.000	0.000
38	A	53	ARG	1	0.744	0.833	16.484	16.915	16.915	0.000	0.000	0.000	0.000
39	A	54	VAL	0	-0.023	-0.012	21.053	0.440	0.440	0.000	0.000	0.000	0.000
40	A	55	ILE	0	-0.003	-0.005	20.152	-0.329	-0.329	0.000	0.000	0.000	0.000
41	A	56	PHE	0	0.010	-0.001	24.415	0.469	0.469	0.000	0.000	0.000	0.000
42	A	57	TYR	0	0.042	-0.015	22.052	0.045	0.045	0.000	0.000	0.000	0.000
43	A	58	PRO	0	-0.074	-0.022	28.242	0.412	0.412	0.000	0.000	0.000	0.000
44	A	59	LYS	1	0.834	0.883	31.507	8.744	8.744	0.000	0.000	0.000	0.000
45	A	60	ASN	0	-0.084	-0.044	34.350	0.043	0.043	0.000	0.000	0.000	0.000
46	A	61	GLY	0	0.048	0.022	33.831	0.183	0.183	0.000	0.000	0.000	0.000
47	A	62	ASP	-1	-0.886	-0.940	31.633	-9.591	-9.591	0.000	0.000	0.000	0.000
48	A	63	GLY	0	0.038	0.029	27.577	-0.287	-0.287	0.000	0.000	0.000	0.000
49	A	64	ARG	1	0.811	0.918	26.508	9.051	9.051	0.000	0.000	0.000	0.000
50	A	65	LYS	1	0.853	0.914	19.362	15.415	15.415	0.000	0.000	0.000	0.000
51	A	66	VAL	0	-0.054	-0.016	25.330	-0.195	-0.195	0.000	0.000	0.000	0.000
52	A	67	ASP	-1	-0.795	-0.873	19.877	-15.494	-15.494	0.000	0.000	0.000	0.000
53	A	68	LYS	1	0.902	0.931	21.560	11.997	11.997	0.000	0.000	0.000	0.000
54	A	69	TYR	0	0.047	0.035	14.831	0.399	0.399	0.000	0.000	0.000	0.000
55	A	70	LEU	0	-0.079	-0.040	20.711	0.400	0.400	0.000	0.000	0.000	0.000
56	A	71	SER	0	0.075	0.037	22.603	-0.417	-0.417	0.000	0.000	0.000	0.000
57	A	72	VAL	0	0.073	0.045	24.513	0.262	0.262	0.000	0.000	0.000	0.000
58	A	73	ARG	1	0.954	0.971	25.736	10.410	10.410	0.000	0.000	0.000	0.000
59	A	74	GLY	0	0.023	0.023	27.499	0.395	0.395	0.000	0.000	0.000	0.000
60	A	75	GLY	0	-0.012	-0.023	27.854	-0.309	-0.309	0.000	0.000	0.000	0.000
61	A	76	GLU	-1	-0.893	-0.943	29.796	-9.270	-9.270	0.000	0.000	0.000	0.000
62	A	77	MET	0	-0.055	-0.018	25.397	-0.569	-0.569	0.000	0.000	0.000	0.000
63	A	78	LYS	1	0.983	0.990	29.373	9.861	9.861	0.000	0.000	0.000	0.000
64	A	79	VAL	0	0.046	0.032	29.695	-0.321	-0.321	0.000	0.000	0.000	0.000
65	A	80	PRO	0	0.003	0.017	31.252	0.302	0.302	0.000	0.000	0.000	0.000
66	A	81	PRO	0	0.037	0.022	34.290	-0.112	-0.112	0.000	0.000	0.000	0.000
67	A	82	GLY	0	-0.008	0.000	36.169	-0.153	-0.153	0.000	0.000	0.000	0.000
68	A	83	ARG	1	0.840	0.913	36.787	8.112	8.112	0.000	0.000	0.000	0.000
69	A	84	TYR	0	0.006	-0.022	30.418	-0.263	-0.263	0.000	0.000	0.000	0.000
70	A	85	SER	0	-0.015	-0.013	30.606	0.346	0.346	0.000	0.000	0.000	0.000
71	A	86	VAL	0	-0.042	-0.018	28.696	-0.307	-0.307	0.000	0.000	0.000	0.000
72	A	87	VAL	0	0.029	0.011	23.877	0.250	0.250	0.000	0.000	0.000	0.000
73	A	88	VAL	0	0.005	-0.005	24.719	-0.173	-0.173	0.000	0.000	0.000	0.000
74	A	89	TYR	0	0.054	0.035	16.820	0.402	0.402	0.000	0.000	0.000	0.000
75	A	90	ASN	0	0.041	0.017	20.132	0.240	0.240	0.000	0.000	0.000	0.000
76	A	91	TYR	0	-0.098	-0.071	15.412	0.060	0.060	0.000	0.000	0.000	0.000
77	A	92	ASN	0	-0.067	-0.031	13.848	-1.899	-1.899	0.000	0.000	0.000	0.000
78	A	93	THR	0	-0.039	-0.019	14.960	1.402	1.402	0.000	0.000	0.000	0.000
79	A	94	GLU	-1	-0.961	-0.969	14.266	-21.445	-21.445	0.000	0.000	0.000	0.000
80	A	95	SER	0	-0.037	-0.021	14.237	-1.355	-1.355	0.000	0.000	0.000	0.000
81	A	96	ILE	0	-0.076	-0.033	16.202	-0.307	-0.307	0.000	0.000	0.000	0.000
82	A	97	ARG	1	0.927	0.976	11.111	22.486	22.486	0.000	0.000	0.000	0.000
83	A	98	ILE	0	0.016	0.006	14.461	1.284	1.284	0.000	0.000	0.000	0.000
84	A	99	ARG	1	0.784	0.862	14.896	14.227	14.227	0.000	0.000	0.000	0.000
85	A	100	GLY	0	0.093	0.056	17.185	0.725	0.725	0.000	0.000	0.000	0.000
86	A	101	GLU	-1	-0.811	-0.877	15.917	-17.731	-17.731	0.000	0.000	0.000	0.000
87	A	102	GLU	-1	-0.884	-0.937	19.749	-14.887	-14.887	0.000	0.000	0.000	0.000
88	A	103	SER	0	-0.041	-0.034	21.877	0.752	0.752	0.000	0.000	0.000	0.000
89	A	104	TYR	0	0.012	-0.015	24.655	-0.343	-0.343	0.000	0.000	0.000	0.000
90	A	105	GLU	-1	-0.860	-0.930	27.052	-9.861	-9.861	0.000	0.000	0.000	0.000
91	A	106	THR	0	-0.018	-0.027	23.114	0.269	0.269	0.000	0.000	0.000	0.000
92	A	107	ILE	0	-0.076	-0.001	20.325	-0.382	-0.382	0.000	0.000	0.000	0.000
93	A	108	GLU	-1	-0.787	-0.871	20.812	-13.416	-13.416	0.000	0.000	0.000	0.000
94	A	109	ALA	0	0.001	0.001	19.272	-0.961	-0.961	0.000	0.000	0.000	0.000
95	A	110	TYR	0	-0.012	-0.022	13.413	0.166	0.166	0.000	0.000	0.000	0.000
96	A	111	THR	0	0.047	0.013	17.242	-0.789	-0.789	0.000	0.000	0.000	0.000
97	A	112	GLY	0	-0.058	-0.023	14.783	-0.107	-0.107	0.000	0.000	0.000	0.000
98	A	113	ASN	0	0.018	-0.007	15.729	0.114	0.114	0.000	0.000	0.000	0.000
99	A	114	CYS	0	-0.044	-0.008	16.071	-1.039	-1.039	0.000	0.000	0.000	0.000
100	A	115	ASN	0	-0.024	-0.020	12.473	1.235	1.235	0.000	0.000	0.000	0.000
101	A	116	GLY	0	-0.034	-0.024	16.106	-0.402	-0.402	0.000	0.000	0.000	0.000
102	A	117	LEU	0	0.019	0.025	17.154	0.336	0.336	0.000	0.000	0.000	0.000
103	A	118	GLY	0	-0.017	-0.010	20.610	0.037	0.037	0.000	0.000	0.000	0.000
104	A	119	ILE	0	-0.022	-0.005	23.482	0.579	0.579	0.000	0.000	0.000	0.000
105	A	120	GLU	-1	-0.896	-0.944	24.851	-12.091	-12.091	0.000	0.000	0.000	0.000
106	A	121	GLY	0	0.022	-0.006	25.155	0.456	0.456	0.000	0.000	0.000	0.000
107	A	122	THR	0	0.003	-0.021	22.362	-0.225	-0.225	0.000	0.000	0.000	0.000
108	A	123	GLU	-1	-0.799	-0.884	19.456	-13.498	-13.498	0.000	0.000	0.000	0.000
109	A	124	LYS	1	0.789	0.880	20.318	11.894	11.894	0.000	0.000	0.000	0.000
110	A	125	MET	0	-0.019	0.025	22.507	0.299	0.299	0.000	0.000	0.000	0.000
111	A	126	VAL	0	-0.007	-0.005	19.529	-0.862	-0.862	0.000	0.000	0.000	0.000
112	A	127	TRP	0	0.024	0.007	15.539	0.818	0.818	0.000	0.000	0.000	0.000
113	A	128	SER	0	0.032	0.021	20.171	0.095	0.095	0.000	0.000	0.000	0.000
114	A	129	PRO	0	-0.041	0.000	20.887	-0.675	-0.675	0.000	0.000	0.000	0.000
115	A	130	ASP	-1	-0.738	-0.851	18.663	-15.643	-15.643	0.000	0.000	0.000	0.000
116	A	131	SER	0	-0.004	-0.016	21.616	0.603	0.603	0.000	0.000	0.000	0.000
117	A	132	LEU	0	0.006	0.018	20.141	-0.382	-0.382	0.000	0.000	0.000	0.000
118	A	133	TYR	0	0.011	-0.008	23.018	0.779	0.779	0.000	0.000	0.000	0.000
119	A	134	VAL	0	0.007	-0.008	24.536	-0.427	-0.427	0.000	0.000	0.000	0.000
120	A	135	LEU	0	-0.019	0.003	26.698	0.518	0.518	0.000	0.000	0.000	0.000
121	A	136	ASN	0	0.020	0.012	27.886	-0.341	-0.341	0.000	0.000	0.000	0.000
122	A	137	ILE	0	-0.008	0.003	29.956	0.391	0.391	0.000	0.000	0.000	0.000
123	A	138	ASP	-1	-0.728	-0.835	32.562	-9.281	-9.281	0.000	0.000	0.000	0.000
124	A	139	GLU	-1	-0.849	-0.898	34.298	-8.117	-8.117	0.000	0.000	0.000	0.000
125	A	140	LEU	0	0.027	0.031	33.764	0.137	0.137	0.000	0.000	0.000	0.000
126	A	141	LYS	1	0.839	0.902	36.005	7.177	7.177	0.000	0.000	0.000	0.000
127	A	142	ILE	0	0.011	0.020	34.143	0.112	0.112	0.000	0.000	0.000	0.000
128	A	143	GLU	-1	-0.787	-0.895	37.761	-7.245	-7.245	0.000	0.000	0.000	0.000
129	A	144	LYS	1	0.931	0.955	40.250	7.022	7.022	0.000	0.000	0.000	0.000
130	A	145	SER	0	-0.038	-0.037	40.666	0.278	0.278	0.000	0.000	0.000	0.000
131	A	146	GLU	-1	-0.918	-0.965	40.965	-7.351	-7.351	0.000	0.000	0.000	0.000
132	A	147	GLU	-1	-0.858	-0.902	41.895	-7.619	-7.619	0.000	0.000	0.000	0.000
133	A	148	VAL	0	-0.011	0.012	36.018	-0.053	-0.053	0.000	0.000	0.000	0.000
134	A	149	LEU	0	-0.021	-0.014	37.251	0.183	0.183	0.000	0.000	0.000	0.000
135	A	150	ARG	1	0.819	0.900	36.532	7.742	7.742	0.000	0.000	0.000	0.000
136	A	151	LEU	0	-0.041	-0.014	34.036	0.159	0.159	0.000	0.000	0.000	0.000
137	A	152	ASP	-1	-0.848	-0.911	34.739	-8.482	-8.482	0.000	0.000	0.000	0.000
138	A	153	TRP	0	-0.028	-0.035	29.252	-0.024	-0.024	0.000	0.000	0.000	0.000
139	A	154	LYS	1	0.838	0.917	32.431	8.580	8.580	0.000	0.000	0.000	0.000
140	A	155	LEU	0	-0.037	-0.017	26.044	0.015	0.015	0.000	0.000	0.000	0.000
141	A	156	GLU	-1	-0.726	-0.855	30.076	-9.255	-9.255	0.000	0.000	0.000	0.000
142	A	157	SER	0	0.037	0.020	27.941	-0.560	-0.560	0.000	0.000	0.000	0.000
143	A	158	VAL	0	-0.025	-0.019	25.629	0.387	0.387	0.000	0.000	0.000	0.000
144	A	159	VAL	0	-0.026	-0.001	23.939	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	160	LYS	1	0.859	0.932	27.381	9.344	9.344	0.000	0.000	0.000	0.000
146	A	161	LYS	1	0.923	0.937	28.486	10.056	10.056	0.000	0.000	0.000	0.000
147	A	162	TYR	0	-0.016	-0.007	30.568	0.299	0.299	0.000	0.000	0.000	0.000
148	A	163	SER	0	-0.043	-0.041	31.890	-0.236	-0.236	0.000	0.000	0.000	0.000
149	A	164	PHE	0	0.022	0.015	33.189	0.176	0.176	0.000	0.000	0.000	0.000
150	A	165	ALA	0	0.013	-0.006	36.741	-0.201	-0.201	0.000	0.000	0.000	0.000
151	A	166	VAL	0	0.030	0.015	38.868	0.095	0.095	0.000	0.000	0.000	0.000
152	A	167	GLU	-1	-0.949	-0.967	41.303	-6.775	-6.775	0.000	0.000	0.000	0.000
153	A	168	ALA	0	-0.009	-0.011	41.419	-0.046	-0.046	0.000	0.000	0.000	0.000
154	A	169	LYS	1	0.821	0.888	43.408	6.453	6.453	0.000	0.000	0.000	0.000
155	A	170	GLY	0	0.062	0.030	43.999	-0.090	-0.090	0.000	0.000	0.000	0.000
156	A	171	LEU	0	0.013	0.009	39.152	-0.192	-0.192	0.000	0.000	0.000	0.000
157	A	172	GLU	-1	-0.898	-0.962	40.343	-7.275	-7.275	0.000	0.000	0.000	0.000
158	A	173	TYR	0	-0.024	-0.020	41.531	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	174	VAL	0	-0.004	0.023	35.840	-0.144	-0.144	0.000	0.000	0.000	0.000
160	A	175	ALA	0	-0.026	-0.005	33.669	0.046	0.046	0.000	0.000	0.000	0.000
161	A	176	THR	0	-0.041	-0.033	29.480	-0.106	-0.106	0.000	0.000	0.000	0.000
162	A	177	VAL	0	0.020	0.004	31.579	0.252	0.252	0.000	0.000	0.000	0.000
163	A	178	VAL	0	-0.010	0.008	26.881	-0.296	-0.296	0.000	0.000	0.000	0.000
164	A	179	GLY	0	0.017	0.003	28.827	0.403	0.403	0.000	0.000	0.000	0.000
165	A	180	SER	0	-0.020	-0.015	27.938	-0.484	-0.484	0.000	0.000	0.000	0.000
166	A	181	ILE	0	-0.033	-0.015	28.696	0.429	0.429	0.000	0.000	0.000	0.000
167	A	182	ASP	-1	-0.823	-0.907	28.976	-10.849	-10.849	0.000	0.000	0.000	0.000
168	A	183	GLY	0	0.018	-0.006	30.917	0.277	0.277	0.000	0.000	0.000	0.000
169	A	184	LEU	0	-0.035	-0.011	29.557	0.120	0.120	0.000	0.000	0.000	0.000
170	A	185	SER	0	-0.026	-0.017	27.851	-0.122	-0.122	0.000	0.000	0.000	0.000
171	A	186	ASP	-1	-0.698	-0.792	23.051	-12.718	-12.718	0.000	0.000	0.000	0.000
172	A	187	CYS	0	-0.052	-0.029	22.033	-0.995	-0.995	0.000	0.000	0.000	0.000
173	A	188	TYR	0	0.035	0.004	23.237	0.818	0.818	0.000	0.000	0.000	0.000
174	A	189	CYS	0	-0.010	0.009	23.899	-0.547	-0.547	0.000	0.000	0.000	0.000
175	A	190	ILE	0	0.014	-0.010	21.345	0.535	0.535	0.000	0.000	0.000	0.000
176	A	191	GLY	0	0.004	-0.005	25.762	0.403	0.403	0.000	0.000	0.000	0.000
177	A	192	LYS	1	0.791	0.875	28.180	10.190	10.190	0.000	0.000	0.000	0.000
178	A	193	GLY	0	-0.033	0.005	29.465	0.377	0.377	0.000	0.000	0.000	0.000
179	A	194	ARG	1	0.935	0.957	29.606	9.214	9.214	0.000	0.000	0.000	0.000
180	A	195	GLY	0	0.022	0.027	27.852	-0.443	-0.443	0.000	0.000	0.000	0.000
181	A	196	VAL	0	-0.068	-0.047	25.993	0.430	0.430	0.000	0.000	0.000	0.000
182	A	197	CYS	0	0.012	0.025	26.742	-0.282	-0.282	0.000	0.000	0.000	0.000
183	A	198	SER	0	-0.080	-0.080	23.519	0.151	0.151	0.000	0.000	0.000	0.000
184	A	199	SER	0	-0.038	-0.039	25.618	0.104	0.104	0.000	0.000	0.000	0.000
185	A	200	GLN	0	-0.017	0.005	20.640	-0.277	-0.277	0.000	0.000	0.000	0.000
186	A	201	PRO	0	0.040	0.032	25.422	-0.127	-0.127	0.000	0.000	0.000	0.000
187	A	202	ILE	0	-0.034	-0.017	24.176	-0.592	-0.592	0.000	0.000	0.000	0.000
188	A	203	TYR	0	-0.016	-0.030	22.520	0.555	0.555	0.000	0.000	0.000	0.000
189	A	204	PHE	0	-0.031	-0.019	24.766	-0.134	-0.134	0.000	0.000	0.000	0.000
190	A	205	GLU	-1	-0.877	-0.921	23.932	-12.686	-12.686	0.000	0.000	0.000	0.000
191	A	206	VAL	0	-0.016	-0.012	27.904	0.284	0.284	0.000	0.000	0.000	0.000
192	A	207	LYS	1	0.936	0.983	31.682	8.929	8.929	0.000	0.000	0.000	0.000
193	A	208	LYS	1	0.880	0.926	33.765	8.653	8.653	0.000	0.000	0.000	0.000
194	A	209	GLY	0	-0.039	-0.021	36.939	-0.085	-0.085	0.000	0.000	0.000	0.000
195	A	210	ASP	-1	-0.919	-0.967	40.171	-7.482	-7.482	0.000	0.000	0.000	0.000
196	A	211	ASN	0	-0.060	-0.040	43.354	0.146	0.146	0.000	0.000	0.000	0.000
197	A	212	LYS	1	0.881	0.936	41.251	7.230	7.230	0.000	0.000	0.000	0.000
198	A	213	VAL	0	0.014	0.017	36.345	-0.147	-0.147	0.000	0.000	0.000	0.000
199	A	214	THR	0	-0.060	-0.044	35.517	0.222	0.222	0.000	0.000	0.000	0.000
200	A	215	ALA	0	0.003	0.014	31.468	-0.247	-0.247	0.000	0.000	0.000	0.000
201	A	216	PHE	0	0.016	-0.002	29.815	0.319	0.319	0.000	0.000	0.000	0.000
202	A	217	PHE	0	0.019	0.015	27.511	-0.361	-0.361	0.000	0.000	0.000	0.000
203	A	218	THR	0	-0.017	-0.038	24.478	0.307	0.307	0.000	0.000	0.000	0.000
204	A	219	ALA	0	0.034	0.018	26.445	-0.184	-0.184	0.000	0.000	0.000	0.000
205	A	220	PHE	0	-0.012	-0.009	21.320	0.118	0.118	0.000	0.000	0.000	0.000
206	A	221	LYS	1	0.734	0.848	27.398	9.822	9.822	0.000	0.000	0.000	0.000
207	A	222	GLN	0	0.063	0.027	30.303	-0.013	-0.013	0.000	0.000	0.000	0.000
208	A	223	VAL	0	-0.044	-0.030	32.510	-0.045	-0.045	0.000	0.000	0.000	0.000
209	A	224	LYS	1	0.832	0.928	31.774	9.571	9.571	0.000	0.000	0.000	0.000
210	A	225	GLU	-1	-0.817	-0.898	33.442	-8.541	-8.541	0.000	0.000	0.000	0.000
211	A	226	MET	0	-0.059	-0.014	32.367	0.243	0.243	0.000	0.000	0.000	0.000
212	A	227	THR	0	0.018	0.000	36.108	0.077	0.077	0.000	0.000	0.000	0.000
213	A	228	MET	0	0.000	0.002	34.824	-0.088	-0.088	0.000	0.000	0.000	0.000
214	A	229	PRO	0	-0.006	-0.016	39.172	0.092	0.092	0.000	0.000	0.000	0.000
215	A	230	THR	0	0.003	0.009	39.600	0.200	0.200	0.000	0.000	0.000	0.000
216	A	231	ARG	1	0.837	0.911	36.416	8.385	8.385	0.000	0.000	0.000	0.000
217	A	232	MET	0	0.007	0.012	40.884	0.166	0.166	0.000	0.000	0.000	0.000
218	A	233	SER	0	-0.050	-0.039	41.302	-0.244	-0.244	0.000	0.000	0.000	0.000
219	A	234	THR	0	0.006	-0.004	43.406	0.168	0.168	0.000	0.000	0.000	0.000
220	A	235	SER	0	-0.005	0.017	42.328	0.065	0.065	0.000	0.000	0.000	0.000
221	A	236	GLU	-1	-0.948	-0.973	44.686	-6.607	-6.607	0.000	0.000	0.000	0.000
222	A	237	ARG	1	0.912	0.942	43.210	6.660	6.660	0.000	0.000	0.000	0.000
223	A	238	GLU	-1	-0.892	-0.938	38.882	-7.725	-7.725	0.000	0.000	0.000	0.000
224	A	239	THR	0	-0.043	-0.029	40.481	-0.085	-0.085	0.000	0.000	0.000	0.000
225	A	240	SER	0	-0.039	-0.035	38.569	0.191	0.191	0.000	0.000	0.000	0.000
226	A	241	SER	0	-0.018	-0.018	37.883	-0.232	-0.232	0.000	0.000	0.000	0.000
227	A	242	GLU	-1	-0.819	-0.896	38.550	-7.684	-7.684	0.000	0.000	0.000	0.000
228	A	243	LYS	1	0.850	0.935	38.788	7.664	7.664	0.000	0.000	0.000	0.000
229	A	244	GLY	0	0.022	-0.006	36.292	-0.203	-0.203	0.000	0.000	0.000	0.000
230	A	245	ALA	0	-0.008	0.027	37.194	0.048	0.048	0.000	0.000	0.000	0.000
231	A	246	ILE	0	-0.024	-0.020	34.072	-0.267	-0.267	0.000	0.000	0.000	0.000
232	A	247	ILE	0	0.020	0.015	34.789	0.214	0.214	0.000	0.000	0.000	0.000
233	A	248	LEU	0	0.001	0.006	33.557	-0.363	-0.363	0.000	0.000	0.000	0.000
234	A	249	ILE	0	-0.009	-0.009	31.504	0.325	0.325	0.000	0.000	0.000	0.000
235	A	250	LEU	0	-0.002	0.000	32.376	-0.337	-0.337	0.000	0.000	0.000	0.000
236	A	251	LYS	1	0.891	0.936	29.226	10.510	10.510	0.000	0.000	0.000	0.000
237	A	252	PHE	0	0.013	0.000	32.340	-0.258	-0.258	0.000	0.000	0.000	0.000
238	A	253	ILE	0	-0.001	0.001	30.661	0.046	0.046	0.000	0.000	0.000	0.000
239	A	254	LYS	1	0.914	0.955	34.157	7.791	7.791	0.000	0.000	0.000	0.000
240	A	255	THR	0	-0.036	-0.030	35.965	-0.223	-0.223	0.000	0.000	0.000	0.000
241	A	256	ASP	-1	-0.815	-0.885	37.557	-8.221	-8.221	0.000	0.000	0.000	0.000
242	A	257	ASN	0	-0.101	-0.060	32.811	-0.356	-0.356	0.000	0.000	0.000	0.000
243	A	258	THR	0	-0.024	-0.018	34.350	-0.225	-0.225	0.000	0.000	0.000	0.000
244	A	259	VAL	0	-0.035	-0.020	32.991	-0.067	-0.067	0.000	0.000	0.000	0.000
245	A	260	GLN	0	-0.009	-0.025	35.538	0.205	0.205	0.000	0.000	0.000	0.000
246	A	261	GLU	-1	-0.858	-0.928	33.073	-9.686	-9.686	0.000	0.000	0.000	0.000
247	A	262	ALA	0	-0.020	0.004	36.894	0.255	0.255	0.000	0.000	0.000	0.000
248	A	263	THR	0	-0.014	-0.010	36.807	-0.298	-0.298	0.000	0.000	0.000	0.000
249	A	264	ILE	0	0.018	0.005	37.724	0.243	0.243	0.000	0.000	0.000	0.000
250	A	265	ASP	-1	-0.842	-0.886	38.110	-8.003	-8.003	0.000	0.000	0.000	0.000
251	A	266	VAL	0	0.015	-0.010	36.436	0.142	0.142	0.000	0.000	0.000	0.000
252	A	267	THR	0	-0.004	-0.029	39.198	-0.112	-0.112	0.000	0.000	0.000	0.000
253	A	268	GLU	-1	-0.943	-0.979	40.163	-7.172	-7.172	0.000	0.000	0.000	0.000
254	A	269	ILE	0	-0.027	-0.007	40.603	0.126	0.126	0.000	0.000	0.000	0.000
255	A	270	ILE	0	-0.006	0.014	34.587	-0.097	-0.097	0.000	0.000	0.000	0.000
256	A	271	GLY	0	-0.022	-0.020	37.670	-0.186	-0.186	0.000	0.000	0.000	0.000
257	A	272	THR	0	-0.044	-0.031	39.669	-0.011	-0.011	0.000	0.000	0.000	0.000
258	A	273	LEU	0	0.015	0.012	37.132	0.024	0.024	0.000	0.000	0.000	0.000
259	A	274	GLU	0	0.031	0.008	32.249	-0.312	-0.312	0.000	0.000	0.000	0.000
260	A	275	ASN	0	-0.050	-0.023	35.896	-0.024	-0.024	0.000	0.000	0.000	0.000
261	A	276	ALA	0	-0.005	-0.004	37.320	0.132	0.132	0.000	0.000	0.000	0.000
262	A	277	GLY	0	0.010	0.020	38.109	0.182	0.182	0.000	0.000	0.000	0.000
263	A	278	THR	0	-0.022	-0.023	35.431	-0.213	-0.213	0.000	0.000	0.000	0.000
264	A	279	GLY	0	0.059	0.019	33.699	0.183	0.183	0.000	0.000	0.000	0.000
265	A	280	GLU	-1	-0.878	-0.942	31.288	-9.883	-9.883	0.000	0.000	0.000	0.000
266	A	281	ASP	-1	-0.809	-0.860	33.637	-8.212	-8.212	0.000	0.000	0.000	0.000
267	A	282	GLY	0	-0.037	-0.016	37.060	-0.031	-0.031	0.000	0.000	0.000	0.000
268	A	283	LYS	1	0.855	0.921	39.284	7.324	7.324	0.000	0.000	0.000	0.000
269	A	284	PRO	0	-0.030	-0.015	36.492	0.126	0.126	0.000	0.000	0.000	0.000
270	A	285	THR	0	-0.011	0.004	38.834	0.319	0.319	0.000	0.000	0.000	0.000
271	A	286	PRO	0	-0.068	-0.035	39.453	-0.143	-0.143	0.000	0.000	0.000	0.000
272	A	287	PRO	0	0.015	0.006	36.674	0.090	0.090	0.000	0.000	0.000	0.000
273	A	288	PRO	0	-0.002	0.004	38.770	0.158	0.158	0.000	0.000	0.000	0.000
274	A	289	GLU	-1	-0.839	-0.899	40.703	-7.271	-7.271	0.000	0.000	0.000	0.000
275	A	290	ILE	0	-0.017	-0.010	38.146	0.072	0.072	0.000	0.000	0.000	0.000
276	A	291	GLU	-1	-0.967	-0.986	42.690	-6.456	-6.456	0.000	0.000	0.000	0.000
277	A	292	LEU	0	-0.019	0.000	42.918	-0.071	-0.071	0.000	0.000	0.000	0.000
278	A	293	PRO	0	0.008	0.012	47.006	0.152	0.152	0.000	0.000	0.000	0.000
279	A	294	PRO	0	-0.081	-0.080	49.716	-0.051	-0.051	0.000	0.000	0.000	0.000
280	A	295	ASP	-1	-0.951	-0.961	51.063	-6.128	-6.128	0.000	0.000	0.000	0.000
281	A	296	ASP	-1	-0.859	-0.931	45.741	-6.767	-6.767	0.000	0.000	0.000	0.000
282	A	297	LYS	1	0.878	0.949	45.610	6.099	6.099	0.000	0.000	0.000	0.000
283	A	298	ILE	0	0.033	0.020	40.131	-0.024	-0.024	0.000	0.000	0.000	0.000
284	A	299	GLU	-1	-0.837	-0.903	44.078	-6.466	-6.466	0.000	0.000	0.000	0.000
285	A	300	VAL	0	-0.039	-0.013	39.857	-0.109	-0.109	0.000	0.000	0.000	0.000
286	A	301	ASP	-1	-0.863	-0.918	42.788	-6.924	-6.924	0.000	0.000	0.000	0.000
287	A	302	LYS	1	0.903	0.951	43.494	6.451	6.451	0.000	0.000	0.000	0.000
288	A	303	PRO	0	-0.026	0.002	41.546	0.067	0.067	0.000	0.000	0.000	0.000
289	A	304	GLU	-1	-0.944	-0.969	43.636	-6.816	-6.816	0.000	0.000	0.000	0.000
290	A	305	THR	0	-0.079	-0.043	45.086	-0.105	-0.105	0.000	0.000	0.000	0.000
291	A	306	PRO	-1	-0.954	-0.967	46.178	-6.320	-6.320	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:GLY)