FMO DATABASE

FMODB ID: YMYR2

Calculation Name: 5B5H-A-Xray549

Preferred Name:

Target Type:

Ligand Name: sulfate ion

Ligand 3-letter code: SO4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5B5H

Chain ID: A

ChEMBL ID:

UniProt ID: Q76CE8

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2281176.321174
FMO2-HF: Nuclear repulsion	2204965.515619
FMO2-HF: Total energy	-76210.805555
FMO2-MP2: Total energy	-76437.964183

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.
-33.312	-34.978	18.365	-9.44	-7.259	-0.097

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 : 0.804 / q_NPA : 0.886

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	-0.031	0.001	3.665	-3.114	-1.959	0.004	-0.564	-0.595	0.000
117	A	117	PRO	0	0.000	0.008	2.603	1.272	1.968	0.497	-0.317	-0.876	-0.002
118	A	118	GLY	0	-0.009	-0.003	4.785	-0.112	0.055	-0.001	-0.012	-0.154	0.000
137	A	137	THR	0	0.021	0.000	4.297	5.532	5.609	-0.001	-0.005	-0.071	0.000
139	A	139	THR	0	-0.037	-0.029	4.729	1.771	1.858	-0.001	-0.008	-0.078	0.000
140	A	140	ASP	-1	-0.798	-0.850	1.674	-125.751	-130.040	17.862	-8.383	-5.190	-0.094
141	A	141	THR	0	-0.014	-0.037	3.482	11.423	11.864	0.005	-0.151	-0.295	-0.001
4	A	4	THR	0	0.046	0.028	6.286	-3.965	-3.965	0.000	0.000	0.000	0.000
5	A	5	ALA	0	0.075	0.042	8.044	2.097	2.097	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.016	0.011	9.551	1.466	1.466	0.000	0.000	0.000	0.000
7	A	7	PRO	0	-0.034	-0.002	13.299	0.148	0.148	0.000	0.000	0.000	0.000
8	A	8	LEU	0	0.046	0.000	16.043	0.831	0.831	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.016	0.016	18.478	0.809	0.809	0.000	0.000	0.000	0.000
10	A	10	THR	0	-0.038	-0.054	21.099	-0.111	-0.111	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.045	0.016	22.073	0.358	0.358	0.000	0.000	0.000	0.000
12	A	12	GLY	0	-0.021	-0.007	20.229	-0.161	-0.161	0.000	0.000	0.000	0.000
13	A	13	ASN	0	-0.067	-0.026	20.858	-0.375	-0.375	0.000	0.000	0.000	0.000
14	A	14	TYR	0	-0.045	-0.005	23.573	0.402	0.402	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.003	0.014	22.913	-0.819	-0.819	0.000	0.000	0.000	0.000
16	A	16	ILE	0	-0.030	-0.021	24.305	-0.280	-0.280	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.009	0.000	25.255	0.287	0.287	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.002	0.011	27.299	-0.264	-0.264	0.000	0.000	0.000	0.000
19	A	19	SER	0	0.035	-0.007	30.020	0.010	0.010	0.000	0.000	0.000	0.000
20	A	20	ALA	0	-0.055	-0.039	32.535	0.294	0.294	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.026	0.001	34.004	0.318	0.318	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.025	-0.004	31.648	-0.374	-0.374	0.000	0.000	0.000	0.000
23	A	23	SER	0	0.003	0.009	34.078	0.220	0.220	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.011	-0.005	34.484	-0.333	-0.333	0.000	0.000	0.000	0.000
25	A	25	VAL	0	-0.005	0.001	36.385	0.300	0.300	0.000	0.000	0.000	0.000
26	A	26	PRO	0	0.019	0.029	37.829	-0.146	-0.146	0.000	0.000	0.000	0.000
27	A	27	GLN	0	-0.028	-0.004	36.364	0.336	0.336	0.000	0.000	0.000	0.000
28	A	28	SER	0	0.023	0.009	32.814	-0.132	-0.132	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.021	-0.016	30.437	0.217	0.217	0.000	0.000	0.000	0.000
30	A	30	ILE	0	0.002	0.007	28.032	-0.403	-0.403	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.027	-0.009	26.324	0.365	0.365	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.050	0.019	25.901	-0.663	-0.663	0.000	0.000	0.000	0.000
33	A	33	ALA	0	-0.021	-0.001	26.879	0.415	0.415	0.000	0.000	0.000	0.000
34	A	34	VAL	0	0.019	-0.002	27.710	-0.398	-0.398	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.014	0.005	29.604	0.329	0.329	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.040	-0.007	30.786	-0.237	-0.237	0.000	0.000	0.000	0.000
37	A	37	SER	0	0.021	0.015	32.569	0.333	0.333	0.000	0.000	0.000	0.000
38	A	38	PRO	0	0.037	0.017	32.674	-0.347	-0.347	0.000	0.000	0.000	0.000
39	A	39	ALA	0	-0.016	-0.009	36.040	0.269	0.269	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.032	0.019	37.676	-0.124	-0.124	0.000	0.000	0.000	0.000
41	A	41	ALA	0	0.063	0.001	39.465	-0.119	-0.119	0.000	0.000	0.000	0.000
42	A	42	THR	0	-0.021	-0.003	40.517	-0.022	-0.022	0.000	0.000	0.000	0.000
43	A	43	PHE	0	-0.040	-0.020	38.133	0.063	0.063	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.020	0.006	34.748	-0.323	-0.323	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.004	-0.007	37.932	0.216	0.216	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.041	0.010	38.441	-0.200	-0.200	0.000	0.000	0.000	0.000
47	A	47	PHE	0	0.017	-0.018	33.400	0.041	0.041	0.000	0.000	0.000	0.000
48	A	48	SER	0	-0.047	0.003	39.151	0.057	0.057	0.000	0.000	0.000	0.000
49	A	49	LEU	0	0.005	0.012	38.192	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	50	THR	0	0.022	0.020	41.620	0.278	0.278	0.000	0.000	0.000	0.000
51	A	51	MET	0	0.002	0.002	41.580	-0.273	-0.273	0.000	0.000	0.000	0.000
52	A	52	SER	0	-0.010	0.017	40.466	0.176	0.176	0.000	0.000	0.000	0.000
53	A	53	SER	0	0.023	0.002	42.552	0.021	0.021	0.000	0.000	0.000	0.000
54	A	54	THR	0	-0.003	-0.002	41.610	0.058	0.058	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.032	0.018	43.663	0.029	0.029	0.000	0.000	0.000	0.000
56	A	56	THR	0	-0.033	-0.013	38.628	-0.163	-0.163	0.000	0.000	0.000	0.000
57	A	57	PHE	0	0.040	0.027	36.376	-0.224	-0.224	0.000	0.000	0.000	0.000
58	A	58	SER	0	-0.004	0.002	37.369	0.286	0.286	0.000	0.000	0.000	0.000
59	A	59	THR	0	0.005	-0.001	36.982	-0.265	-0.265	0.000	0.000	0.000	0.000
60	A	60	SER	0	0.050	-0.013	36.642	0.132	0.132	0.000	0.000	0.000	0.000
61	A	61	THR	0	0.024	0.011	37.240	-0.211	-0.211	0.000	0.000	0.000	0.000
62	A	62	GLN	0	0.018	0.019	35.277	-0.207	-0.207	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.012	-0.008	31.381	-0.329	-0.329	0.000	0.000	0.000	0.000
64	A	64	THR	0	0.012	0.021	30.437	0.270	0.270	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.010	-0.013	30.136	-0.525	-0.525	0.000	0.000	0.000	0.000
66	A	66	GLN	0	-0.022	0.001	31.677	0.252	0.252	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.011	0.009	32.152	-0.343	-0.343	0.000	0.000	0.000	0.000
68	A	68	THR	0	-0.012	-0.017	32.623	0.234	0.234	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.034	0.018	34.433	-0.223	-0.223	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.033	0.002	36.477	0.049	0.049	0.000	0.000	0.000	0.000
71	A	71	ASP	-1	-0.848	-0.913	37.715	-7.758	-7.758	0.000	0.000	0.000	0.000
72	A	72	TYR	0	-0.070	-0.037	38.008	0.201	0.201	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.037	0.015	40.843	0.010	0.010	0.000	0.000	0.000	0.000
74	A	74	THR	0	0.010	-0.001	39.880	-0.271	-0.271	0.000	0.000	0.000	0.000
75	A	75	PRO	0	0.043	0.013	36.285	0.124	0.124	0.000	0.000	0.000	0.000
76	A	76	THR	0	0.000	-0.011	34.974	-0.235	-0.235	0.000	0.000	0.000	0.000
77	A	77	PRO	0	0.051	0.034	34.784	-0.331	-0.331	0.000	0.000	0.000	0.000
78	A	78	SER	0	-0.047	-0.015	35.103	-0.213	-0.213	0.000	0.000	0.000	0.000
79	A	79	ILE	0	0.026	0.019	30.312	-0.296	-0.296	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.023	-0.001	30.247	-0.428	-0.428	0.000	0.000	0.000	0.000
81	A	81	THR	0	-0.022	-0.029	30.445	-0.259	-0.259	0.000	0.000	0.000	0.000
82	A	82	THR	0	-0.042	-0.022	27.414	-0.159	-0.159	0.000	0.000	0.000	0.000
83	A	83	ALA	0	0.031	0.025	26.135	-0.425	-0.425	0.000	0.000	0.000	0.000
84	A	84	ILE	0	-0.012	-0.013	25.878	-0.564	-0.564	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.029	0.022	26.932	-0.249	-0.249	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.794	-0.865	22.666	-13.476	-13.476	0.000	0.000	0.000	0.000
87	A	87	MET	0	-0.028	0.003	22.126	-0.900	-0.900	0.000	0.000	0.000	0.000
88	A	88	GLY	0	-0.007	-0.004	22.664	-0.460	-0.460	0.000	0.000	0.000	0.000
89	A	89	THR	0	-0.015	-0.022	20.741	-0.284	-0.284	0.000	0.000	0.000	0.000
90	A	90	ALA	0	-0.013	-0.003	18.391	-0.738	-0.738	0.000	0.000	0.000	0.000
91	A	91	TYR	0	-0.021	-0.020	18.258	-0.805	-0.805	0.000	0.000	0.000	0.000
92	A	92	VAL	0	0.035	0.014	19.844	-0.508	-0.508	0.000	0.000	0.000	0.000
93	A	93	ASN	0	0.018	0.028	14.985	-1.736	-1.736	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.043	0.021	15.122	-1.181	-1.181	0.000	0.000	0.000	0.000
95	A	95	ALA	0	-0.005	-0.010	15.981	-0.676	-0.676	0.000	0.000	0.000	0.000
96	A	96	THR	0	-0.070	-0.053	18.578	0.142	0.142	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.714	0.866	10.347	25.486	25.486	0.000	0.000	0.000	0.000
98	A	98	SER	0	0.050	0.021	15.132	0.035	0.035	0.000	0.000	0.000	0.000
99	A	99	GLY	0	0.020	0.009	13.251	-1.195	-1.195	0.000	0.000	0.000	0.000
100	A	100	PRO	0	-0.029	-0.018	11.678	-1.771	-1.771	0.000	0.000	0.000	0.000
101	A	101	ASN	0	0.001	0.002	7.504	-1.480	-1.480	0.000	0.000	0.000	0.000
102	A	102	PHE	0	0.003	0.004	7.848	1.194	1.194	0.000	0.000	0.000	0.000
103	A	103	LEU	0	0.024	0.005	12.770	-0.166	-0.166	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.765	-0.860	16.456	-13.860	-13.860	0.000	0.000	0.000	0.000
105	A	105	ILE	0	0.027	0.028	13.913	0.564	0.564	0.000	0.000	0.000	0.000
106	A	106	TYR	0	0.022	-0.013	14.601	0.379	0.379	0.000	0.000	0.000	0.000
107	A	107	THR	0	0.012	0.016	20.091	0.590	0.590	0.000	0.000	0.000	0.000
108	A	108	GLY	0	0.037	0.029	20.283	0.464	0.464	0.000	0.000	0.000	0.000
109	A	109	ALA	0	0.007	0.008	21.253	-0.041	-0.041	0.000	0.000	0.000	0.000
110	A	110	LEU	0	0.008	-0.001	16.654	-0.278	-0.278	0.000	0.000	0.000	0.000
111	A	111	GLY	0	-0.010	-0.003	18.984	-0.401	-0.401	0.000	0.000	0.000	0.000
112	A	112	GLY	0	-0.001	-0.004	20.798	0.244	0.244	0.000	0.000	0.000	0.000
113	A	113	LYS	1	0.782	0.911	16.221	14.424	14.424	0.000	0.000	0.000	0.000
114	A	114	ILE	0	0.039	0.009	11.581	-0.168	-0.168	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.020	-0.009	10.958	0.210	0.210	0.000	0.000	0.000	0.000
116	A	116	PRO	0	0.058	0.041	6.324	-1.603	-1.603	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.061	-0.019	6.561	1.179	1.179	0.000	0.000	0.000	0.000
120	A	120	TYR	0	-0.019	-0.040	8.821	2.402	2.402	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.912	0.959	12.617	16.812	16.812	0.000	0.000	0.000	0.000
122	A	122	TRP	0	-0.024	-0.021	14.880	-0.284	-0.284	0.000	0.000	0.000	0.000
123	A	123	THR	0	-0.055	-0.074	19.687	0.294	0.294	0.000	0.000	0.000	0.000
124	A	124	SER	0	0.007	0.001	22.866	0.415	0.415	0.000	0.000	0.000	0.000
125	A	125	PRO	0	-0.021	-0.018	23.587	-0.394	-0.394	0.000	0.000	0.000	0.000
126	A	126	VAL	0	-0.001	0.021	19.195	-0.227	-0.227	0.000	0.000	0.000	0.000
127	A	127	GLY	0	0.041	0.007	22.285	0.328	0.328	0.000	0.000	0.000	0.000
128	A	128	ALA	0	-0.069	-0.016	21.043	-0.227	-0.227	0.000	0.000	0.000	0.000
129	A	129	SER	0	0.059	0.020	23.145	0.100	0.100	0.000	0.000	0.000	0.000
130	A	130	ALA	0	-0.022	-0.022	24.044	0.471	0.471	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.782	-0.896	21.006	-13.615	-13.615	0.000	0.000	0.000	0.000
132	A	132	PHE	0	-0.021	-0.007	15.481	0.099	0.099	0.000	0.000	0.000	0.000
133	A	133	THR	0	-0.011	0.000	13.522	0.099	0.099	0.000	0.000	0.000	0.000
134	A	134	ILE	0	0.012	0.013	9.792	-0.508	-0.508	0.000	0.000	0.000	0.000
135	A	135	ILE	0	-0.018	-0.013	8.999	0.763	0.763	0.000	0.000	0.000	0.000
136	A	136	GLY	0	0.033	-0.001	5.853	-3.352	-3.352	0.000	0.000	0.000	0.000
138	A	138	SER	0	-0.002	0.004	6.602	-2.721	-2.721	0.000	0.000	0.000	0.000
142	A	142	TRP	0	-0.032	-0.024	6.043	-4.466	-4.466	0.000	0.000	0.000	0.000
143	A	143	ILE	0	-0.030	0.000	8.910	2.327	2.327	0.000	0.000	0.000	0.000
144	A	144	PHE	0	0.006	0.004	11.598	-0.330	-0.330	0.000	0.000	0.000	0.000
145	A	145	GLN	0	-0.010	-0.020	14.617	1.737	1.737	0.000	0.000	0.000	0.000
146	A	146	ILE	0	-0.019	-0.009	17.250	0.166	0.166	0.000	0.000	0.000	0.000
147	A	147	ALA	0	0.007	0.008	20.529	0.331	0.331	0.000	0.000	0.000	0.000
148	A	148	GLY	0	0.035	0.024	23.866	0.565	0.565	0.000	0.000	0.000	0.000
149	A	149	THR	0	-0.014	-0.017	25.279	-0.264	-0.264	0.000	0.000	0.000	0.000
150	A	150	LEU	0	0.005	0.009	20.098	-0.358	-0.358	0.000	0.000	0.000	0.000
151	A	151	GLY	0	0.009	0.004	23.938	0.411	0.411	0.000	0.000	0.000	0.000
152	A	152	LEU	0	-0.060	-0.020	21.716	-0.453	-0.453	0.000	0.000	0.000	0.000
153	A	153	ALA	0	0.046	0.022	24.674	0.378	0.378	0.000	0.000	0.000	0.000
154	A	154	ALA	0	0.025	-0.001	27.342	-0.270	-0.270	0.000	0.000	0.000	0.000
155	A	155	GLY	0	-0.055	-0.025	28.779	0.030	0.030	0.000	0.000	0.000	0.000
156	A	156	LYS	1	0.834	0.943	24.234	10.889	10.889	0.000	0.000	0.000	0.000
157	A	157	LYS	1	0.929	0.952	21.688	12.162	12.162	0.000	0.000	0.000	0.000
158	A	158	ILE	0	0.005	0.032	15.878	-0.200	-0.200	0.000	0.000	0.000	0.000
159	A	159	ILE	0	-0.025	-0.024	16.442	0.127	0.127	0.000	0.000	0.000	0.000
160	A	160	LEU	0	-0.004	0.011	12.746	-1.122	-1.122	0.000	0.000	0.000	0.000
161	A	161	ALA	0	0.024	0.003	12.183	1.366	1.366	0.000	0.000	0.000	0.000
162	A	162	GLY	0	0.017	0.000	10.155	-2.236	-2.236	0.000	0.000	0.000	0.000
163	A	163	GLY	0	0.017	0.003	10.418	-0.874	-0.874	0.000	0.000	0.000	0.000
164	A	164	ALA	0	-0.037	0.005	8.636	-0.205	-0.205	0.000	0.000	0.000	0.000
165	A	165	GLN	0	-0.004	-0.032	9.589	5.420	5.420	0.000	0.000	0.000	0.000
166	A	166	ALA	0	0.049	0.015	11.159	-1.522	-1.522	0.000	0.000	0.000	0.000
167	A	167	LYS	1	0.961	0.988	11.831	23.805	23.805	0.000	0.000	0.000	0.000
168	A	168	ASN	0	-0.080	-0.031	7.041	3.552	3.552	0.000	0.000	0.000	0.000
169	A	169	ILE	0	-0.012	0.005	9.294	-3.005	-3.005	0.000	0.000	0.000	0.000
170	A	170	VAL	0	-0.013	-0.001	11.730	2.288	2.288	0.000	0.000	0.000	0.000
171	A	171	TRP	0	-0.001	-0.007	14.161	-0.530	-0.530	0.000	0.000	0.000	0.000
172	A	172	VAL	0	-0.009	0.005	16.626	0.909	0.909	0.000	0.000	0.000	0.000
173	A	173	VAL	0	0.013	0.005	18.794	-0.009	-0.009	0.000	0.000	0.000	0.000
174	A	174	ALA	0	-0.020	-0.001	22.082	0.378	0.378	0.000	0.000	0.000	0.000
175	A	175	GLY	0	0.049	0.027	25.253	0.542	0.542	0.000	0.000	0.000	0.000
176	A	176	ALA	0	-0.003	0.002	26.368	-0.309	-0.309	0.000	0.000	0.000	0.000
177	A	177	VAL	0	0.009	-0.006	23.323	-0.257	-0.257	0.000	0.000	0.000	0.000
178	A	178	SER	0	-0.025	-0.019	26.253	0.579	0.579	0.000	0.000	0.000	0.000
179	A	179	ILE	0	-0.009	0.001	23.597	-0.355	-0.355	0.000	0.000	0.000	0.000
180	A	180	GLU	-1	-0.841	-0.933	27.151	-9.915	-9.915	0.000	0.000	0.000	0.000
181	A	181	ALA	0	0.002	-0.008	29.344	-0.212	-0.212	0.000	0.000	0.000	0.000
182	A	182	GLY	0	0.018	0.005	30.273	-0.053	-0.053	0.000	0.000	0.000	0.000
183	A	183	ALA	0	-0.030	0.010	25.414	-0.230	-0.230	0.000	0.000	0.000	0.000
184	A	184	LYS	1	0.802	0.885	19.197	16.132	16.132	0.000	0.000	0.000	0.000
185	A	185	PHE	0	0.060	0.005	18.900	-0.486	-0.486	0.000	0.000	0.000	0.000
186	A	186	GLU	-1	-0.797	-0.889	15.833	-17.340	-17.340	0.000	0.000	0.000	0.000
187	A	187	GLY	0	0.018	0.012	15.246	-0.877	-0.877	0.000	0.000	0.000	0.000
188	A	188	VAL	0	-0.026	-0.020	15.620	1.454	1.454	0.000	0.000	0.000	0.000
189	A	189	ILE	0	-0.006	-0.001	17.335	-0.590	-0.590	0.000	0.000	0.000	0.000
190	A	190	LEU	0	-0.014	-0.002	17.229	0.454	0.454	0.000	0.000	0.000	0.000
191	A	191	ALA	0	0.026	0.010	20.746	-0.156	-0.156	0.000	0.000	0.000	0.000
192	A	192	LYS	1	0.886	0.941	24.030	11.859	11.859	0.000	0.000	0.000	0.000
193	A	193	THR	0	-0.023	-0.025	26.521	0.565	0.565	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.008	0.023	28.086	-0.275	-0.275	0.000	0.000	0.000	0.000
195	A	195	VAL	0	0.012	0.005	25.433	-0.331	-0.331	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.046	-0.018	28.414	0.413	0.413	0.000	0.000	0.000	0.000
197	A	197	LEU	0	0.066	0.040	26.203	-0.324	-0.324	0.000	0.000	0.000	0.000
198	A	198	LYS	1	0.881	0.947	29.876	9.665	9.665	0.000	0.000	0.000	0.000
199	A	199	THR	0	0.061	0.030	31.905	-0.220	-0.220	0.000	0.000	0.000	0.000
200	A	200	GLY	0	0.030	0.015	32.562	-0.043	-0.043	0.000	0.000	0.000	0.000
201	A	201	SER	0	-0.087	-0.029	27.918	-0.335	-0.335	0.000	0.000	0.000	0.000
202	A	202	SER	0	-0.008	-0.020	25.288	0.024	0.024	0.000	0.000	0.000	0.000
203	A	203	LEU	0	-0.014	0.003	21.155	-0.292	-0.292	0.000	0.000	0.000	0.000
204	A	204	ASN	0	-0.040	-0.020	18.856	0.845	0.845	0.000	0.000	0.000	0.000
205	A	205	GLY	0	0.035	-0.001	18.274	-1.111	-1.111	0.000	0.000	0.000	0.000
206	A	206	ARG	1	0.750	0.854	18.273	16.957	16.957	0.000	0.000	0.000	0.000
207	A	207	ILE	0	-0.002	0.002	21.143	-0.371	-0.371	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.002	0.002	20.072	0.532	0.532	0.000	0.000	0.000	0.000
209	A	209	SER	0	0.011	-0.006	23.757	-0.171	-0.171	0.000	0.000	0.000	0.000
210	A	210	GLN	0	0.035	0.015	24.695	0.680	0.680	0.000	0.000	0.000	0.000
211	A	211	THR	0	0.013	0.005	28.588	0.322	0.322	0.000	0.000	0.000	0.000
212	A	212	ALA	0	0.026	0.022	31.423	0.151	0.151	0.000	0.000	0.000	0.000
213	A	213	VAL	0	0.021	0.011	28.100	-0.309	-0.309	0.000	0.000	0.000	0.000
214	A	214	ALA	0	0.001	0.006	30.882	0.346	0.346	0.000	0.000	0.000	0.000
215	A	215	LEU	0	0.024	0.006	29.118	-0.341	-0.341	0.000	0.000	0.000	0.000
216	A	216	GLN	0	0.024	-0.007	32.633	0.366	0.366	0.000	0.000	0.000	0.000
217	A	217	LYS	1	0.859	0.920	34.346	8.002	8.002	0.000	0.000	0.000	0.000
218	A	218	ALA	0	0.014	0.022	29.958	-0.081	-0.081	0.000	0.000	0.000	0.000
219	A	219	THR	0	0.018	0.001	27.142	0.206	0.206	0.000	0.000	0.000	0.000
220	A	220	VAL	0	-0.015	-0.013	24.429	-0.411	-0.411	0.000	0.000	0.000	0.000
221	A	221	VAL	0	-0.004	-0.004	22.762	0.388	0.388	0.000	0.000	0.000	0.000
222	A	222	GLN	0	0.041	0.010	21.220	-0.260	-0.260	0.000	0.000	0.000	0.000
223	A	223	LYS	0	0.065	0.068	16.739	-2.344	-2.344	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)