FMO DATABASE

FMODB ID: RLG18

Calculation Name: 3WP4-A-Xray547

Preferred Name:

Target Type:

Ligand Name: sulfate ion

Ligand 3-letter code: SO4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3WP4

Chain ID: A

ChEMBL ID:

UniProt ID: Q9UV68

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	226
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2783513.378783
FMO2-HF: Nuclear repulsion	2696121.75616
FMO2-HF: Total energy	-87391.622623
FMO2-MP2: Total energy	-87646.115132

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:-3:ALA)

Summations of interaction energy for fragment #1(A:-3: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.
-35.063	-32.305	0.107	-1.308	-1.557	-0.007

Interaction energy analysis for fragmet #1(A:-3:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.819 / q_NPA : 0.895

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	-1	PHE	0	0.024	0.016	3.057	4.764	6.691	0.027	-0.917	-1.037	-0.004
4	A	1	GLN	0	0.040	0.024	3.243	-10.712	-9.881	0.080	-0.391	-0.520	-0.003
5	A	2	SER	0	0.005	-0.003	5.769	2.139	2.139	0.000	0.000	0.000	0.000
6	A	3	PHE	0	0.055	0.025	6.668	1.230	1.230	0.000	0.000	0.000	0.000
7	A	4	CYS	0	-0.043	-0.018	7.429	2.876	2.876	0.000	0.000	0.000	0.000
8	A	5	SER	0	-0.021	-0.008	6.973	1.430	1.430	0.000	0.000	0.000	0.000
9	A	6	SER	0	-0.038	-0.024	9.678	1.162	1.162	0.000	0.000	0.000	0.000
10	A	7	ALA	0	-0.030	0.003	12.763	1.237	1.237	0.000	0.000	0.000	0.000
11	A	8	SER	0	-0.005	-0.008	14.769	0.676	0.676	0.000	0.000	0.000	0.000
12	A	9	HIS	1	0.778	0.883	18.486	13.248	13.248	0.000	0.000	0.000	0.000
13	A	10	SER	0	-0.055	-0.047	21.128	0.265	0.265	0.000	0.000	0.000	0.000
14	A	11	GLY	0	0.024	0.009	23.157	0.056	0.056	0.000	0.000	0.000	0.000
15	A	12	GLN	0	-0.005	-0.002	26.021	0.001	0.001	0.000	0.000	0.000	0.000
16	A	13	SER	0	0.004	-0.001	28.165	-0.188	-0.188	0.000	0.000	0.000	0.000
17	A	14	VAL	0	-0.002	0.004	29.866	0.377	0.377	0.000	0.000	0.000	0.000
18	A	15	LYS	1	0.934	0.980	31.370	8.759	8.759	0.000	0.000	0.000	0.000
19	A	16	VAL	0	-0.021	-0.005	33.065	0.304	0.304	0.000	0.000	0.000	0.000
20	A	17	THR	0	0.029	-0.020	34.944	-0.200	-0.200	0.000	0.000	0.000	0.000
21	A	18	GLY	0	0.032	0.032	37.656	0.148	0.148	0.000	0.000	0.000	0.000
22	A	19	ASN	0	-0.028	-0.018	37.310	-0.317	-0.317	0.000	0.000	0.000	0.000
23	A	20	LYS	1	0.861	0.929	36.060	8.461	8.461	0.000	0.000	0.000	0.000
24	A	21	VAL	0	0.081	0.054	33.987	-0.273	-0.273	0.000	0.000	0.000	0.000
25	A	22	GLY	0	-0.042	-0.035	33.329	0.350	0.350	0.000	0.000	0.000	0.000
26	A	23	THR	0	0.008	0.014	31.166	-0.195	-0.195	0.000	0.000	0.000	0.000
27	A	24	ILE	0	-0.024	-0.004	27.703	0.300	0.300	0.000	0.000	0.000	0.000
28	A	25	GLY	0	0.010	-0.001	28.461	-0.413	-0.413	0.000	0.000	0.000	0.000
29	A	26	GLY	0	-0.012	-0.014	27.989	0.274	0.274	0.000	0.000	0.000	0.000
30	A	27	VAL	0	-0.020	0.021	24.284	-0.152	-0.152	0.000	0.000	0.000	0.000
31	A	28	GLY	0	0.030	0.015	26.950	0.478	0.478	0.000	0.000	0.000	0.000
32	A	29	TYR	0	-0.042	-0.029	27.653	-0.307	-0.307	0.000	0.000	0.000	0.000
33	A	30	GLU	-1	-0.834	-0.928	29.537	-8.864	-8.864	0.000	0.000	0.000	0.000
34	A	31	LEU	0	-0.043	-0.002	30.611	-0.357	-0.357	0.000	0.000	0.000	0.000
35	A	32	TRP	0	0.004	-0.006	32.999	0.290	0.290	0.000	0.000	0.000	0.000
36	A	33	ALA	0	0.025	0.003	34.512	-0.263	-0.263	0.000	0.000	0.000	0.000
37	A	34	ASP	-1	-0.788	-0.852	37.160	-7.831	-7.831	0.000	0.000	0.000	0.000
38	A	35	SER	0	-0.053	-0.042	39.780	0.255	0.255	0.000	0.000	0.000	0.000
39	A	36	GLY	0	0.036	0.019	39.437	-0.226	-0.226	0.000	0.000	0.000	0.000
40	A	37	ASN	0	-0.113	-0.058	39.626	0.083	0.083	0.000	0.000	0.000	0.000
41	A	38	ASN	0	0.023	-0.009	35.424	-0.351	-0.351	0.000	0.000	0.000	0.000
42	A	39	SER	0	-0.064	-0.060	33.353	0.131	0.131	0.000	0.000	0.000	0.000
43	A	40	ALA	0	0.049	0.040	29.543	-0.262	-0.262	0.000	0.000	0.000	0.000
44	A	41	THR	0	-0.054	-0.022	28.646	0.462	0.462	0.000	0.000	0.000	0.000
45	A	42	PHE	0	0.041	0.017	26.604	-0.450	-0.450	0.000	0.000	0.000	0.000
46	A	43	TYR	0	0.036	0.004	24.170	0.520	0.520	0.000	0.000	0.000	0.000
47	A	44	SER	0	-0.004	-0.007	25.290	-0.343	-0.343	0.000	0.000	0.000	0.000
48	A	45	ASP	-1	-0.767	-0.822	20.603	-13.964	-13.964	0.000	0.000	0.000	0.000
49	A	46	GLY	0	0.021	-0.002	20.563	-0.742	-0.742	0.000	0.000	0.000	0.000
50	A	47	SER	0	-0.046	-0.023	20.094	0.209	0.209	0.000	0.000	0.000	0.000
51	A	48	PHE	0	-0.013	-0.038	21.566	0.626	0.626	0.000	0.000	0.000	0.000
52	A	49	SER	0	-0.006	0.007	23.390	-0.361	-0.361	0.000	0.000	0.000	0.000
53	A	50	CYS	0	-0.057	-0.009	25.929	0.415	0.415	0.000	0.000	0.000	0.000
54	A	51	THR	0	-0.014	-0.003	28.362	-0.033	-0.033	0.000	0.000	0.000	0.000
55	A	52	PHE	0	0.043	0.037	28.984	0.156	0.156	0.000	0.000	0.000	0.000
56	A	53	GLN	0	0.018	0.010	33.853	0.113	0.113	0.000	0.000	0.000	0.000
57	A	54	ASN	0	-0.024	-0.017	37.080	0.102	0.102	0.000	0.000	0.000	0.000
58	A	55	ALA	0	0.023	0.023	36.148	0.195	0.195	0.000	0.000	0.000	0.000
59	A	56	GLY	0	0.034	0.034	37.424	-0.131	-0.131	0.000	0.000	0.000	0.000
60	A	57	ASP	-1	-0.819	-0.897	34.580	-9.374	-9.374	0.000	0.000	0.000	0.000
61	A	58	TYR	0	-0.016	-0.023	29.671	0.046	0.046	0.000	0.000	0.000	0.000
62	A	59	LEU	0	0.026	0.018	30.262	-0.397	-0.397	0.000	0.000	0.000	0.000
63	A	61	ARG	1	0.831	0.872	25.974	9.559	9.559	0.000	0.000	0.000	0.000
64	A	62	SER	0	-0.033	-0.025	23.570	0.617	0.617	0.000	0.000	0.000	0.000
65	A	63	GLY	0	0.005	-0.005	23.550	-0.661	-0.661	0.000	0.000	0.000	0.000
66	A	64	LEU	0	0.017	0.019	23.569	0.449	0.449	0.000	0.000	0.000	0.000
67	A	65	SER	0	0.015	-0.010	26.629	0.002	0.002	0.000	0.000	0.000	0.000
68	A	66	PHE	0	-0.021	-0.006	26.674	-0.067	-0.067	0.000	0.000	0.000	0.000
69	A	67	ASP	-1	-0.790	-0.876	32.404	-8.749	-8.749	0.000	0.000	0.000	0.000
70	A	68	SER	0	-0.003	0.013	34.836	0.267	0.267	0.000	0.000	0.000	0.000
71	A	69	THR	0	-0.060	-0.054	36.265	0.168	0.168	0.000	0.000	0.000	0.000
72	A	70	LYS	1	0.924	0.964	32.691	9.790	9.790	0.000	0.000	0.000	0.000
73	A	71	THR	0	0.054	0.031	32.296	-0.198	-0.198	0.000	0.000	0.000	0.000
74	A	72	PRO	0	0.065	0.011	27.074	-0.069	-0.069	0.000	0.000	0.000	0.000
75	A	73	SER	0	-0.018	0.000	27.874	-0.193	-0.193	0.000	0.000	0.000	0.000
76	A	74	GLN	0	0.008	0.009	29.040	-0.060	-0.060	0.000	0.000	0.000	0.000
77	A	75	ILE	0	-0.074	-0.025	26.838	0.199	0.199	0.000	0.000	0.000	0.000
78	A	76	GLY	0	0.035	0.016	25.400	-0.097	-0.097	0.000	0.000	0.000	0.000
79	A	77	ARG	1	0.786	0.866	19.829	14.792	14.792	0.000	0.000	0.000	0.000
80	A	78	MET	0	0.002	-0.002	21.079	0.095	0.095	0.000	0.000	0.000	0.000
81	A	79	LYS	1	0.803	0.901	14.919	18.784	18.784	0.000	0.000	0.000	0.000
82	A	80	ALA	0	0.037	0.012	16.740	0.907	0.907	0.000	0.000	0.000	0.000
83	A	81	ASP	-1	-0.816	-0.857	12.829	-23.836	-23.836	0.000	0.000	0.000	0.000
84	A	82	PHE	0	-0.046	-0.042	13.637	1.625	1.625	0.000	0.000	0.000	0.000
85	A	83	LYS	1	0.916	0.937	11.980	19.378	19.378	0.000	0.000	0.000	0.000
86	A	84	LEU	0	-0.026	0.000	14.900	1.111	1.111	0.000	0.000	0.000	0.000
87	A	85	VAL	0	-0.026	-0.019	16.728	-0.733	-0.733	0.000	0.000	0.000	0.000
88	A	86	LYS	1	0.893	0.944	19.219	14.961	14.961	0.000	0.000	0.000	0.000
89	A	87	GLN	0	0.005	0.021	21.987	0.300	0.300	0.000	0.000	0.000	0.000
90	A	88	ASN	0	0.001	0.005	25.223	-0.179	-0.179	0.000	0.000	0.000	0.000
91	A	89	SER	0	-0.012	-0.009	28.433	0.174	0.174	0.000	0.000	0.000	0.000
92	A	90	SER	0	-0.031	-0.022	30.349	0.193	0.193	0.000	0.000	0.000	0.000
93	A	91	ASN	0	-0.010	-0.025	33.694	0.008	0.008	0.000	0.000	0.000	0.000
94	A	92	VAL	0	0.002	0.019	29.817	0.137	0.137	0.000	0.000	0.000	0.000
95	A	93	GLY	0	-0.010	-0.001	32.756	-0.107	-0.107	0.000	0.000	0.000	0.000
96	A	94	TYR	0	-0.091	-0.061	31.446	-0.031	-0.031	0.000	0.000	0.000	0.000
97	A	95	SER	0	-0.035	-0.048	27.012	-0.127	-0.127	0.000	0.000	0.000	0.000
98	A	96	TYR	0	0.016	0.014	25.684	-0.197	-0.197	0.000	0.000	0.000	0.000
99	A	97	VAL	0	-0.013	-0.005	20.271	0.127	0.127	0.000	0.000	0.000	0.000
100	A	98	GLY	0	0.003	0.008	19.395	-0.519	-0.519	0.000	0.000	0.000	0.000
101	A	99	VAL	0	-0.032	-0.016	19.454	0.070	0.070	0.000	0.000	0.000	0.000
102	A	100	TYR	0	0.007	-0.014	22.074	0.148	0.148	0.000	0.000	0.000	0.000
103	A	101	GLY	0	-0.009	-0.018	25.863	-0.201	-0.201	0.000	0.000	0.000	0.000
104	A	102	TRP	0	0.059	0.017	28.638	0.244	0.244	0.000	0.000	0.000	0.000
105	A	103	THR	0	-0.041	-0.020	31.627	-0.244	-0.244	0.000	0.000	0.000	0.000
106	A	104	ARG	1	0.836	0.885	33.933	8.513	8.513	0.000	0.000	0.000	0.000
107	A	105	SER	0	-0.066	-0.019	37.451	0.008	0.008	0.000	0.000	0.000	0.000
108	A	106	PRO	0	0.066	0.026	36.175	-0.018	-0.018	0.000	0.000	0.000	0.000
109	A	107	LEU	0	-0.031	-0.018	37.012	-0.208	-0.208	0.000	0.000	0.000	0.000
110	A	108	VAL	0	-0.033	-0.009	32.426	0.100	0.100	0.000	0.000	0.000	0.000
111	A	109	GLU	-1	-0.720	-0.816	31.488	-9.671	-9.671	0.000	0.000	0.000	0.000
112	A	110	TYR	0	-0.054	-0.058	24.980	-0.257	-0.257	0.000	0.000	0.000	0.000
113	A	111	TYR	0	-0.028	-0.037	25.892	-0.253	-0.253	0.000	0.000	0.000	0.000
114	A	112	ILE	0	-0.040	-0.015	19.758	-0.064	-0.064	0.000	0.000	0.000	0.000
115	A	113	VAL	0	-0.005	0.007	21.680	-0.278	-0.278	0.000	0.000	0.000	0.000
116	A	114	ASP	-1	-0.694	-0.831	15.853	-19.408	-19.408	0.000	0.000	0.000	0.000
117	A	115	ASN	0	-0.019	-0.034	17.233	0.213	0.213	0.000	0.000	0.000	0.000
118	A	116	TRP	0	0.058	0.028	20.501	0.331	0.331	0.000	0.000	0.000	0.000
119	A	117	LEU	0	0.017	-0.004	23.446	-0.375	-0.375	0.000	0.000	0.000	0.000
120	A	118	SER	0	0.039	0.023	25.814	0.329	0.329	0.000	0.000	0.000	0.000
121	A	119	PRO	0	-0.039	-0.021	26.498	-0.431	-0.431	0.000	0.000	0.000	0.000
122	A	120	PHE	0	-0.012	-0.013	26.876	-0.230	-0.230	0.000	0.000	0.000	0.000
123	A	121	PRO	0	0.010	0.021	24.433	0.083	0.083	0.000	0.000	0.000	0.000
124	A	122	PRO	0	0.019	0.006	25.879	0.434	0.434	0.000	0.000	0.000	0.000
125	A	123	GLY	0	0.029	0.021	28.066	-0.337	-0.337	0.000	0.000	0.000	0.000
126	A	124	ASP	-1	-0.804	-0.889	30.745	-10.136	-10.136	0.000	0.000	0.000	0.000
127	A	125	TRP	0	0.012	0.011	31.222	0.169	0.169	0.000	0.000	0.000	0.000
128	A	126	VAL	0	-0.042	-0.011	29.823	0.184	0.184	0.000	0.000	0.000	0.000
129	A	127	GLY	0	0.006	-0.004	33.155	0.026	0.026	0.000	0.000	0.000	0.000
130	A	128	ASN	0	-0.033	-0.003	35.195	-0.062	-0.062	0.000	0.000	0.000	0.000
131	A	129	LYS	1	0.907	0.974	34.583	9.296	9.296	0.000	0.000	0.000	0.000
132	A	130	LYS	1	0.883	0.924	30.366	10.181	10.181	0.000	0.000	0.000	0.000
133	A	131	HIS	0	-0.043	-0.047	30.215	0.179	0.179	0.000	0.000	0.000	0.000
134	A	132	GLY	0	-0.016	0.001	29.325	0.133	0.133	0.000	0.000	0.000	0.000
135	A	133	SER	0	-0.054	-0.037	24.287	-0.065	-0.065	0.000	0.000	0.000	0.000
136	A	134	PHE	0	0.002	-0.005	23.367	0.184	0.184	0.000	0.000	0.000	0.000
137	A	135	THR	0	-0.037	-0.037	17.271	-0.164	-0.164	0.000	0.000	0.000	0.000
138	A	136	ILE	0	-0.023	-0.016	18.478	0.377	0.377	0.000	0.000	0.000	0.000
139	A	137	ASP	-1	-0.845	-0.937	13.792	-23.223	-23.223	0.000	0.000	0.000	0.000
140	A	138	GLY	0	-0.005	0.007	12.418	-1.352	-1.352	0.000	0.000	0.000	0.000
141	A	139	ALA	0	-0.038	-0.015	13.345	-0.916	-0.916	0.000	0.000	0.000	0.000
142	A	140	GLN	0	0.032	0.037	15.615	0.355	0.355	0.000	0.000	0.000	0.000
143	A	141	TYR	0	-0.001	-0.032	17.033	-0.506	-0.506	0.000	0.000	0.000	0.000
144	A	142	THR	0	-0.036	-0.024	21.742	0.483	0.483	0.000	0.000	0.000	0.000
145	A	143	VAL	0	-0.026	0.003	25.043	-0.060	-0.060	0.000	0.000	0.000	0.000
146	A	144	TYR	0	-0.029	-0.060	27.260	0.259	0.259	0.000	0.000	0.000	0.000
147	A	145	GLU	-1	-0.834	-0.914	30.520	-9.527	-9.527	0.000	0.000	0.000	0.000
148	A	146	ASN	0	0.019	-0.006	33.368	0.334	0.334	0.000	0.000	0.000	0.000
149	A	147	THR	0	-0.022	-0.003	36.167	-0.012	-0.012	0.000	0.000	0.000	0.000
150	A	148	ARG	1	0.923	0.979	36.543	8.801	8.801	0.000	0.000	0.000	0.000
151	A	149	THR	0	0.002	-0.012	39.680	0.053	0.053	0.000	0.000	0.000	0.000
152	A	150	GLY	0	-0.001	-0.003	41.391	-0.052	-0.052	0.000	0.000	0.000	0.000
153	A	151	PRO	0	0.025	0.015	39.590	0.025	0.025	0.000	0.000	0.000	0.000
154	A	152	SER	0	-0.021	-0.016	38.021	-0.230	-0.230	0.000	0.000	0.000	0.000
155	A	153	ILE	0	-0.029	-0.015	34.933	0.125	0.125	0.000	0.000	0.000	0.000
156	A	154	ASP	-1	-0.852	-0.906	38.218	-7.821	-7.821	0.000	0.000	0.000	0.000
157	A	155	GLY	0	-0.020	0.001	41.522	0.230	0.230	0.000	0.000	0.000	0.000
158	A	156	ASP	-1	-0.910	-0.952	42.570	-7.380	-7.380	0.000	0.000	0.000	0.000
159	A	157	THR	0	-0.024	-0.009	42.186	0.212	0.212	0.000	0.000	0.000	0.000
160	A	158	THR	0	-0.022	-0.011	42.472	-0.043	-0.043	0.000	0.000	0.000	0.000
161	A	159	PHE	0	-0.014	0.004	36.025	0.045	0.045	0.000	0.000	0.000	0.000
162	A	160	ASN	0	-0.018	-0.007	36.059	0.134	0.134	0.000	0.000	0.000	0.000
163	A	161	GLN	0	-0.015	-0.020	32.580	0.028	0.028	0.000	0.000	0.000	0.000
164	A	162	TYR	0	-0.038	-0.032	29.370	0.090	0.090	0.000	0.000	0.000	0.000
165	A	163	PHE	0	0.049	0.012	27.308	-0.267	-0.267	0.000	0.000	0.000	0.000
166	A	164	SER	0	-0.014	-0.009	22.684	0.308	0.308	0.000	0.000	0.000	0.000
167	A	165	ILE	0	0.011	0.007	23.363	-0.430	-0.430	0.000	0.000	0.000	0.000
168	A	166	ARG	1	0.868	0.948	13.184	21.497	21.497	0.000	0.000	0.000	0.000
169	A	167	GLN	0	0.009	0.007	20.551	0.430	0.430	0.000	0.000	0.000	0.000
170	A	168	GLN	0	-0.009	0.000	14.689	0.675	0.675	0.000	0.000	0.000	0.000
171	A	169	ALA	0	-0.016	-0.004	17.161	-0.734	-0.734	0.000	0.000	0.000	0.000
172	A	170	ARG	1	0.792	0.892	11.001	22.870	22.870	0.000	0.000	0.000	0.000
173	A	171	ASP	-1	-0.889	-0.935	12.722	-20.609	-20.609	0.000	0.000	0.000	0.000
174	A	173	GLY	0	0.003	-0.001	9.507	-2.507	-2.507	0.000	0.000	0.000	0.000
175	A	174	THR	0	-0.020	-0.030	10.426	0.696	0.696	0.000	0.000	0.000	0.000
176	A	175	ILE	0	-0.039	-0.005	12.142	-0.890	-0.890	0.000	0.000	0.000	0.000
177	A	176	ASP	-1	-0.805	-0.911	15.321	-17.100	-17.100	0.000	0.000	0.000	0.000
178	A	177	ILE	0	0.019	-0.009	16.863	0.555	0.555	0.000	0.000	0.000	0.000
179	A	178	SER	0	0.010	0.011	20.479	0.599	0.599	0.000	0.000	0.000	0.000
180	A	179	ALA	0	0.015	0.018	18.353	0.552	0.552	0.000	0.000	0.000	0.000
181	A	180	HIS	0	-0.002	0.010	18.322	1.148	1.148	0.000	0.000	0.000	0.000
182	A	181	PHE	0	0.017	0.006	22.385	0.547	0.547	0.000	0.000	0.000	0.000
183	A	182	ASP	-1	-0.796	-0.872	22.341	-13.414	-13.414	0.000	0.000	0.000	0.000
184	A	183	GLN	0	-0.100	-0.055	23.330	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	184	TRP	0	0.035	-0.003	25.206	0.444	0.444	0.000	0.000	0.000	0.000
186	A	185	GLU	-1	-0.759	-0.885	28.233	-9.886	-9.886	0.000	0.000	0.000	0.000
187	A	186	LYS	1	0.847	0.927	24.149	13.277	13.277	0.000	0.000	0.000	0.000
188	A	187	LEU	0	-0.051	-0.020	28.170	0.167	0.167	0.000	0.000	0.000	0.000
189	A	188	GLY	0	-0.009	0.006	31.814	0.284	0.284	0.000	0.000	0.000	0.000
190	A	189	MET	0	-0.050	0.007	29.301	0.155	0.155	0.000	0.000	0.000	0.000
191	A	190	THR	0	-0.033	-0.016	31.347	-0.242	-0.242	0.000	0.000	0.000	0.000
192	A	191	MET	0	-0.058	-0.016	28.228	0.134	0.134	0.000	0.000	0.000	0.000
193	A	192	GLY	0	0.020	0.023	32.114	0.143	0.143	0.000	0.000	0.000	0.000
194	A	193	LYS	1	0.853	0.908	33.316	7.893	7.893	0.000	0.000	0.000	0.000
195	A	194	LEU	0	-0.009	-0.002	27.525	0.093	0.093	0.000	0.000	0.000	0.000
196	A	195	HIS	0	0.047	0.031	32.201	0.293	0.293	0.000	0.000	0.000	0.000
197	A	196	GLU	-1	-0.836	-0.893	28.750	-10.321	-10.321	0.000	0.000	0.000	0.000
198	A	197	ALA	0	0.037	0.034	24.119	-0.083	-0.083	0.000	0.000	0.000	0.000
199	A	198	LYS	1	0.768	0.889	23.890	10.637	10.637	0.000	0.000	0.000	0.000
200	A	199	VAL	0	0.032	0.016	18.915	-0.253	-0.253	0.000	0.000	0.000	0.000
201	A	200	LEU	0	-0.023	-0.015	21.913	0.553	0.553	0.000	0.000	0.000	0.000
202	A	201	GLY	0	0.015	-0.007	23.171	-0.631	-0.631	0.000	0.000	0.000	0.000
203	A	202	GLU	-1	-0.779	-0.883	25.520	-10.013	-10.013	0.000	0.000	0.000	0.000
204	A	203	ALA	0	-0.061	-0.023	28.241	-0.361	-0.361	0.000	0.000	0.000	0.000
205	A	204	GLY	0	0.081	0.050	30.792	0.210	0.210	0.000	0.000	0.000	0.000
206	A	205	ASN	0	-0.092	-0.066	34.304	-0.016	-0.016	0.000	0.000	0.000	0.000
207	A	206	VAL	0	0.034	0.033	37.104	0.101	0.101	0.000	0.000	0.000	0.000
208	A	207	ASN	0	-0.026	-0.009	40.076	0.206	0.206	0.000	0.000	0.000	0.000
209	A	208	GLY	0	-0.050	-0.023	40.319	0.153	0.153	0.000	0.000	0.000	0.000
210	A	209	GLY	0	0.068	0.034	39.517	-0.040	-0.040	0.000	0.000	0.000	0.000
211	A	210	ALA	0	-0.023	-0.003	33.951	-0.011	-0.011	0.000	0.000	0.000	0.000
212	A	211	SER	0	0.002	-0.015	34.805	0.129	0.129	0.000	0.000	0.000	0.000
213	A	212	GLY	0	-0.002	-0.007	30.928	-0.125	-0.125	0.000	0.000	0.000	0.000
214	A	213	THR	0	-0.048	-0.028	27.677	0.260	0.260	0.000	0.000	0.000	0.000
215	A	214	ALA	0	-0.005	-0.001	23.815	-0.262	-0.262	0.000	0.000	0.000	0.000
216	A	215	ASP	-1	-0.829	-0.904	21.562	-13.018	-13.018	0.000	0.000	0.000	0.000
217	A	216	PHE	0	0.043	0.021	19.400	-0.654	-0.654	0.000	0.000	0.000	0.000
218	A	217	PRO	0	-0.022	-0.014	16.664	0.193	0.193	0.000	0.000	0.000	0.000
219	A	218	TYR	0	0.011	-0.007	13.393	0.080	0.080	0.000	0.000	0.000	0.000
220	A	219	ALA	0	0.006	0.005	16.790	-0.182	-0.182	0.000	0.000	0.000	0.000
221	A	220	LYS	1	0.890	0.960	16.073	17.796	17.796	0.000	0.000	0.000	0.000
222	A	221	VAL	0	0.005	0.007	17.844	-0.722	-0.722	0.000	0.000	0.000	0.000
223	A	222	TYR	0	-0.059	-0.043	13.586	0.902	0.902	0.000	0.000	0.000	0.000
224	A	223	ILE	0	-0.011	-0.010	20.506	-0.183	-0.183	0.000	0.000	0.000	0.000
225	A	224	GLY	0	-0.027	-0.016	19.262	0.219	0.219	0.000	0.000	0.000	0.000
226	A	225	ASP	-2	-1.782	-1.865	14.627	-38.411	-38.411	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:-3:ALA)