FMO DATABASE

FMODB ID: 2MYYR

Calculation Name: 5FMR-A-Xray547

Preferred Name:

Target Type:

Ligand Name: sulfate ion

Ligand 3-letter code: SO4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5FMR

Chain ID: A

ChEMBL ID:

UniProt ID: Q944U2

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	248
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3319520.18266
FMO2-HF: Nuclear repulsion	3222500.348873
FMO2-HF: Total energy	-97019.833788
FMO2-MP2: Total energy	-97304.830384

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:12:GLU)

Summations of interaction energy for fragment #1(A:12:GLU)

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.
19.09	21.683	0.026	-0.926	-1.693	-0.002

Interaction energy analysis for fragmet #1(A:12:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.094 / q_NPA : -0.060

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	14	ARG	1	0.827	0.901	3.627	4.431	5.918	0.003	-0.625	-0.865	0.000
31	A	42	TYR	0	-0.037	-0.028	3.628	-3.380	-2.855	0.001	-0.117	-0.409	-0.001
32	A	43	ARG	1	0.917	0.947	3.255	15.126	15.681	0.023	-0.179	-0.399	-0.001
33	A	44	PRO	0	-0.015	0.008	4.911	0.979	1.005	-0.001	-0.005	-0.020	0.000
4	A	15	ILE	0	0.030	0.018	5.796	3.022	3.022	0.000	0.000	0.000	0.000
5	A	16	LEU	0	0.023	0.018	9.152	-0.339	-0.339	0.000	0.000	0.000	0.000
6	A	17	PHE	0	-0.003	-0.015	11.870	0.742	0.742	0.000	0.000	0.000	0.000
7	A	18	SER	0	-0.027	-0.040	15.025	-0.128	-0.128	0.000	0.000	0.000	0.000
8	A	19	THR	0	-0.110	-0.078	18.131	0.156	0.156	0.000	0.000	0.000	0.000
9	A	20	ALA	0	0.017	0.021	20.954	0.109	0.109	0.000	0.000	0.000	0.000
10	A	21	LYS	1	0.810	0.897	22.703	1.230	1.230	0.000	0.000	0.000	0.000
11	A	22	GLY	0	0.074	0.034	25.357	0.102	0.102	0.000	0.000	0.000	0.000
12	A	23	GLU	-1	-0.835	-0.895	21.143	-1.543	-1.543	0.000	0.000	0.000	0.000
13	A	24	SER	0	-0.026	-0.017	24.080	-0.037	-0.037	0.000	0.000	0.000	0.000
14	A	25	HIS	0	-0.035	0.000	21.510	0.004	0.004	0.000	0.000	0.000	0.000
15	A	26	THR	0	0.027	0.004	18.869	-0.201	-0.201	0.000	0.000	0.000	0.000
16	A	27	HIS	0	0.040	0.015	15.354	0.266	0.266	0.000	0.000	0.000	0.000
17	A	28	LYS	1	0.927	0.970	17.777	2.026	2.026	0.000	0.000	0.000	0.000
18	A	29	ALA	0	0.005	-0.013	21.190	0.088	0.088	0.000	0.000	0.000	0.000
19	A	30	GLY	0	0.079	0.056	22.576	-0.013	-0.013	0.000	0.000	0.000	0.000
20	A	31	PHE	0	0.063	0.013	17.196	0.056	0.056	0.000	0.000	0.000	0.000
21	A	32	LYS	1	0.814	0.926	17.075	1.790	1.790	0.000	0.000	0.000	0.000
22	A	33	GLN	0	0.019	-0.024	16.983	-0.459	-0.459	0.000	0.000	0.000	0.000
23	A	34	LEU	0	0.028	0.037	14.490	-0.152	-0.152	0.000	0.000	0.000	0.000
24	A	35	PHE	0	-0.001	0.001	11.602	-0.391	-0.391	0.000	0.000	0.000	0.000
25	A	36	ARG	1	0.839	0.912	11.717	1.402	1.402	0.000	0.000	0.000	0.000
26	A	37	ARG	1	0.887	0.919	12.280	0.584	0.584	0.000	0.000	0.000	0.000
27	A	38	LEU	0	0.077	0.045	9.056	-0.033	-0.033	0.000	0.000	0.000	0.000
28	A	39	ARG	1	0.929	0.957	7.371	4.399	4.399	0.000	0.000	0.000	0.000
29	A	40	SER	0	-0.046	-0.015	7.811	-0.952	-0.952	0.000	0.000	0.000	0.000
30	A	41	THR	0	-0.071	-0.029	5.730	1.898	1.898	0.000	0.000	0.000	0.000
34	A	45	ASP	-1	-0.860	-0.942	8.554	-7.000	-7.000	0.000	0.000	0.000	0.000
35	A	46	LYS	1	0.826	0.906	10.742	5.493	5.493	0.000	0.000	0.000	0.000
36	A	47	VAL	0	0.040	0.039	14.170	-0.289	-0.289	0.000	0.000	0.000	0.000
37	A	48	ASP	-1	-0.903	-0.967	16.452	-2.130	-2.130	0.000	0.000	0.000	0.000
38	A	49	LYS	1	1.004	0.990	20.219	1.241	1.241	0.000	0.000	0.000	0.000
39	A	50	ASP	-1	-0.930	-0.957	23.370	-1.465	-1.465	0.000	0.000	0.000	0.000
40	A	51	ASP	-1	-0.873	-0.922	17.774	-2.703	-2.703	0.000	0.000	0.000	0.000
41	A	52	PHE	0	-0.047	-0.016	18.630	-0.201	-0.201	0.000	0.000	0.000	0.000
42	A	53	THR	0	0.016	-0.003	19.158	0.262	0.262	0.000	0.000	0.000	0.000
43	A	54	LEU	0	0.026	-0.015	18.294	-0.178	-0.178	0.000	0.000	0.000	0.000
44	A	55	ASP	-1	-0.908	-0.946	17.467	-1.706	-1.706	0.000	0.000	0.000	0.000
45	A	56	THR	0	-0.008	-0.019	14.444	-0.314	-0.314	0.000	0.000	0.000	0.000
46	A	57	LEU	0	-0.004	0.006	13.420	-0.639	-0.639	0.000	0.000	0.000	0.000
47	A	58	ARG	1	0.913	0.960	13.056	0.960	0.960	0.000	0.000	0.000	0.000
48	A	59	SER	0	-0.056	-0.008	11.003	-0.339	-0.339	0.000	0.000	0.000	0.000
49	A	60	ALA	0	-0.041	-0.019	8.544	-2.144	-2.144	0.000	0.000	0.000	0.000
50	A	61	HIS	0	0.026	0.012	5.034	-1.251	-1.251	0.000	0.000	0.000	0.000
51	A	62	ILE	0	0.029	0.019	9.069	1.023	1.023	0.000	0.000	0.000	0.000
52	A	63	LEU	0	-0.027	0.001	11.483	-0.936	-0.936	0.000	0.000	0.000	0.000
53	A	64	VAL	0	-0.002	-0.004	13.405	0.461	0.461	0.000	0.000	0.000	0.000
54	A	65	LEU	0	0.003	-0.003	16.105	-0.169	-0.169	0.000	0.000	0.000	0.000
55	A	66	GLY	0	0.061	0.027	19.858	0.186	0.186	0.000	0.000	0.000	0.000
56	A	67	GLY	0	0.039	0.009	20.878	0.020	0.020	0.000	0.000	0.000	0.000
57	A	68	PRO	0	-0.044	-0.012	23.413	-0.021	-0.021	0.000	0.000	0.000	0.000
58	A	69	LYS	1	0.850	0.918	25.683	0.969	0.969	0.000	0.000	0.000	0.000
59	A	70	GLU	-1	-0.912	-0.929	28.189	-1.047	-1.047	0.000	0.000	0.000	0.000
60	A	71	LYS	1	0.934	0.987	28.896	0.512	0.512	0.000	0.000	0.000	0.000
61	A	72	PHE	0	0.009	0.005	23.302	-0.082	-0.082	0.000	0.000	0.000	0.000
62	A	73	THR	0	-0.019	-0.023	28.513	0.097	0.097	0.000	0.000	0.000	0.000
63	A	74	ALA	0	0.052	0.016	28.884	-0.021	-0.021	0.000	0.000	0.000	0.000
64	A	75	PRO	0	0.032	0.000	28.255	0.008	0.008	0.000	0.000	0.000	0.000
65	A	76	GLU	-1	-0.732	-0.829	24.773	-1.128	-1.128	0.000	0.000	0.000	0.000
66	A	77	VAL	0	0.020	0.013	24.316	-0.043	-0.043	0.000	0.000	0.000	0.000
67	A	78	ASP	-1	-0.861	-0.940	24.862	-0.408	-0.408	0.000	0.000	0.000	0.000
68	A	79	MET	0	-0.095	-0.027	20.827	0.013	0.013	0.000	0.000	0.000	0.000
69	A	80	LEU	0	0.019	0.012	19.933	-0.070	-0.070	0.000	0.000	0.000	0.000
70	A	81	LYS	1	0.869	0.933	20.009	0.368	0.368	0.000	0.000	0.000	0.000
71	A	82	LYS	1	0.887	0.943	21.002	0.660	0.660	0.000	0.000	0.000	0.000
72	A	83	PHE	0	-0.019	0.003	12.630	0.154	0.154	0.000	0.000	0.000	0.000
73	A	84	VAL	0	0.044	0.034	16.065	0.077	0.077	0.000	0.000	0.000	0.000
74	A	85	LYS	1	0.925	0.959	17.179	0.220	0.220	0.000	0.000	0.000	0.000
75	A	86	ASN	0	-0.098	-0.057	15.923	0.259	0.259	0.000	0.000	0.000	0.000
76	A	87	GLY	0	0.029	0.018	13.129	-0.082	-0.082	0.000	0.000	0.000	0.000
77	A	88	GLY	0	-0.018	0.005	11.877	0.139	0.139	0.000	0.000	0.000	0.000
78	A	89	SER	0	-0.015	-0.034	11.695	0.351	0.351	0.000	0.000	0.000	0.000
79	A	90	ILE	0	-0.043	-0.024	13.652	-0.602	-0.602	0.000	0.000	0.000	0.000
80	A	91	LEU	0	0.030	0.018	15.717	0.271	0.271	0.000	0.000	0.000	0.000
81	A	92	ILE	0	-0.010	-0.006	17.687	-0.269	-0.269	0.000	0.000	0.000	0.000
82	A	93	LEU	0	-0.013	0.006	18.427	0.107	0.107	0.000	0.000	0.000	0.000
83	A	94	MET	0	0.024	0.009	22.605	-0.118	-0.118	0.000	0.000	0.000	0.000
84	A	95	SER	0	0.007	-0.009	26.337	-0.051	-0.051	0.000	0.000	0.000	0.000
85	A	96	GLU	-1	-0.847	-0.907	29.268	-0.365	-0.365	0.000	0.000	0.000	0.000
86	A	97	GLY	0	-0.002	-0.023	32.917	-0.038	-0.038	0.000	0.000	0.000	0.000
87	A	98	GLY	0	0.034	0.029	31.983	0.006	0.006	0.000	0.000	0.000	0.000
88	A	99	GLU	-1	-0.838	-0.941	31.101	-0.500	-0.500	0.000	0.000	0.000	0.000
89	A	100	GLU	-1	-0.926	-0.958	32.467	-0.387	-0.387	0.000	0.000	0.000	0.000
90	A	101	LYS	1	0.820	0.910	34.372	0.432	0.432	0.000	0.000	0.000	0.000
91	A	102	ALA	0	-0.058	-0.022	30.167	-0.034	-0.034	0.000	0.000	0.000	0.000
92	A	103	GLY	0	0.033	0.031	31.926	-0.056	-0.056	0.000	0.000	0.000	0.000
93	A	104	THR	0	-0.079	-0.067	28.761	-0.018	-0.018	0.000	0.000	0.000	0.000
94	A	105	ASN	0	-0.015	-0.025	30.271	0.000	0.000	0.000	0.000	0.000	0.000
95	A	106	ILE	0	0.001	0.005	24.273	0.005	0.005	0.000	0.000	0.000	0.000
96	A	107	ASN	0	0.047	0.021	27.788	0.009	0.009	0.000	0.000	0.000	0.000
97	A	108	TYR	0	0.016	0.018	30.072	0.035	0.035	0.000	0.000	0.000	0.000
98	A	109	PHE	0	-0.039	-0.023	21.163	0.012	0.012	0.000	0.000	0.000	0.000
99	A	110	LEU	0	-0.005	-0.007	23.701	0.050	0.050	0.000	0.000	0.000	0.000
100	A	111	GLU	-1	-0.799	-0.868	26.707	-0.104	-0.104	0.000	0.000	0.000	0.000
101	A	112	GLN	0	-0.079	-0.047	27.535	0.071	0.071	0.000	0.000	0.000	0.000
102	A	113	PHE	0	-0.047	-0.027	22.591	0.028	0.028	0.000	0.000	0.000	0.000
103	A	114	GLY	0	0.017	0.017	26.322	0.075	0.075	0.000	0.000	0.000	0.000
104	A	115	MET	0	-0.056	-0.029	22.752	0.038	0.038	0.000	0.000	0.000	0.000
105	A	116	SER	0	-0.004	-0.038	28.367	-0.061	-0.061	0.000	0.000	0.000	0.000
106	A	117	VAL	0	-0.023	-0.010	28.012	0.027	0.027	0.000	0.000	0.000	0.000
107	A	118	ASN	0	0.016	0.031	30.883	-0.021	-0.021	0.000	0.000	0.000	0.000
108	A	119	ASN	0	0.039	-0.003	33.732	-0.063	-0.063	0.000	0.000	0.000	0.000
109	A	120	ASP	-1	-0.798	-0.864	35.145	-0.154	-0.154	0.000	0.000	0.000	0.000
110	A	121	ALA	0	-0.025	-0.033	35.119	-0.042	-0.042	0.000	0.000	0.000	0.000
111	A	122	VAL	0	-0.023	0.010	33.184	0.021	0.021	0.000	0.000	0.000	0.000
112	A	123	VAL	0	-0.024	-0.015	35.470	-0.036	-0.036	0.000	0.000	0.000	0.000
113	A	124	ARG	1	0.791	0.885	36.613	0.173	0.173	0.000	0.000	0.000	0.000
114	A	125	THR	0	-0.031	-0.016	38.825	-0.009	-0.009	0.000	0.000	0.000	0.000
115	A	126	THR	0	0.005	-0.003	39.926	0.002	0.002	0.000	0.000	0.000	0.000
116	A	127	HIS	0	-0.021	-0.010	41.027	-0.043	-0.043	0.000	0.000	0.000	0.000
117	A	128	TYR	0	0.075	0.028	37.232	0.016	0.016	0.000	0.000	0.000	0.000
118	A	129	LYS	1	0.812	0.908	40.015	0.069	0.069	0.000	0.000	0.000	0.000
119	A	130	TYR	0	-0.026	-0.018	36.982	-0.009	-0.009	0.000	0.000	0.000	0.000
120	A	131	LEU	0	0.034	0.037	33.392	-0.029	-0.029	0.000	0.000	0.000	0.000
121	A	132	HIS	0	0.009	0.018	35.240	0.046	0.046	0.000	0.000	0.000	0.000
122	A	133	PRO	0	0.015	-0.004	36.878	0.008	0.008	0.000	0.000	0.000	0.000
123	A	134	LYS	1	0.883	0.948	34.570	0.359	0.359	0.000	0.000	0.000	0.000
124	A	135	GLU	-1	-0.823	-0.918	32.374	-0.388	-0.388	0.000	0.000	0.000	0.000
125	A	136	VAL	0	0.014	0.006	32.605	0.026	0.026	0.000	0.000	0.000	0.000
126	A	137	LEU	0	-0.001	0.011	31.316	-0.016	-0.016	0.000	0.000	0.000	0.000
127	A	138	ILE	0	-0.066	-0.019	29.926	0.008	0.008	0.000	0.000	0.000	0.000
128	A	139	SER	0	-0.005	-0.040	30.244	0.005	0.005	0.000	0.000	0.000	0.000
129	A	140	ASP	-1	-0.856	-0.939	31.580	0.261	0.261	0.000	0.000	0.000	0.000
130	A	141	GLY	0	0.062	0.046	30.460	0.001	0.001	0.000	0.000	0.000	0.000
131	A	142	ILE	0	-0.051	-0.021	24.884	-0.022	-0.022	0.000	0.000	0.000	0.000
132	A	143	LEU	0	-0.022	-0.001	26.683	0.007	0.007	0.000	0.000	0.000	0.000
133	A	144	ASN	0	0.009	-0.011	23.189	0.151	0.151	0.000	0.000	0.000	0.000
134	A	145	ARG	1	0.818	0.870	23.774	-0.848	-0.848	0.000	0.000	0.000	0.000
135	A	146	ALA	0	-0.010	0.002	19.323	0.054	0.054	0.000	0.000	0.000	0.000
136	A	147	VAL	0	-0.076	-0.043	18.907	0.148	0.148	0.000	0.000	0.000	0.000
137	A	148	ILE	0	-0.065	-0.032	20.054	-0.036	-0.036	0.000	0.000	0.000	0.000
138	A	149	THR	-1	-0.988	-0.974	17.539	2.262	2.262	0.000	0.000	0.000	0.000
139	A	161	ASP	-1	-0.851	-0.934	48.860	0.068	0.068	0.000	0.000	0.000	0.000
140	A	162	GLU	-1	-0.792	-0.876	47.168	-0.059	-0.059	0.000	0.000	0.000	0.000
141	A	163	PHE	0	-0.036	-0.022	46.174	0.001	0.001	0.000	0.000	0.000	0.000
142	A	164	ARG	1	0.803	0.875	43.425	-0.070	-0.070	0.000	0.000	0.000	0.000
143	A	165	VAL	0	0.015	0.019	44.950	0.001	0.001	0.000	0.000	0.000	0.000
144	A	166	SER	0	0.006	-0.004	42.580	0.013	0.013	0.000	0.000	0.000	0.000
145	A	167	ARG	1	0.900	0.919	38.662	-0.184	-0.184	0.000	0.000	0.000	0.000
146	A	168	GLY	0	0.031	0.035	42.179	0.012	0.012	0.000	0.000	0.000	0.000
147	A	169	PRO	0	0.021	0.026	40.151	0.003	0.003	0.000	0.000	0.000	0.000
148	A	170	GLN	0	0.035	-0.003	35.184	-0.015	-0.015	0.000	0.000	0.000	0.000
149	A	171	ALA	0	0.040	0.030	35.825	0.016	0.016	0.000	0.000	0.000	0.000
150	A	172	PHE	0	-0.006	-0.018	33.834	0.000	0.000	0.000	0.000	0.000	0.000
151	A	173	ASP	-1	-0.839	-0.907	30.622	0.689	0.689	0.000	0.000	0.000	0.000
152	A	174	GLY	0	0.075	0.061	29.618	0.033	0.033	0.000	0.000	0.000	0.000
153	A	175	THR	0	-0.128	-0.079	30.303	-0.046	-0.046	0.000	0.000	0.000	0.000
154	A	176	GLY	0	0.016	-0.001	28.212	0.058	0.058	0.000	0.000	0.000	0.000
155	A	177	LEU	0	-0.036	-0.014	21.800	0.060	0.060	0.000	0.000	0.000	0.000
156	A	178	GLU	-1	-0.883	-0.903	26.401	0.186	0.186	0.000	0.000	0.000	0.000
157	A	179	TYR	0	-0.014	-0.028	25.533	-0.051	-0.051	0.000	0.000	0.000	0.000
158	A	180	VAL	0	0.004	-0.008	27.159	-0.015	-0.015	0.000	0.000	0.000	0.000
159	A	181	PHE	0	0.037	0.020	27.040	-0.059	-0.059	0.000	0.000	0.000	0.000
160	A	182	PRO	0	-0.009	0.001	27.206	0.011	0.011	0.000	0.000	0.000	0.000
161	A	183	PHE	0	-0.045	-0.021	29.093	-0.044	-0.044	0.000	0.000	0.000	0.000
162	A	184	GLY	0	0.026	0.020	29.841	-0.063	-0.063	0.000	0.000	0.000	0.000
163	A	185	ALA	0	-0.025	-0.003	30.322	0.029	0.029	0.000	0.000	0.000	0.000
164	A	186	THR	0	-0.022	-0.043	30.656	0.014	0.014	0.000	0.000	0.000	0.000
165	A	187	LEU	0	-0.056	-0.027	26.400	-0.052	-0.052	0.000	0.000	0.000	0.000
166	A	188	SER	0	-0.028	-0.030	30.895	0.056	0.056	0.000	0.000	0.000	0.000
167	A	189	VAL	0	-0.037	-0.036	27.806	-0.024	-0.024	0.000	0.000	0.000	0.000
168	A	190	GLN	0	-0.030	-0.002	30.189	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	191	LYS	1	0.947	0.970	27.759	-0.601	-0.601	0.000	0.000	0.000	0.000
170	A	192	PRO	0	-0.046	-0.039	26.094	-0.053	-0.053	0.000	0.000	0.000	0.000
171	A	193	ALA	0	-0.038	-0.006	24.960	0.085	0.085	0.000	0.000	0.000	0.000
172	A	194	VAL	0	0.020	0.005	24.007	0.027	0.027	0.000	0.000	0.000	0.000
173	A	195	PRO	0	-0.016	0.004	24.883	-0.028	-0.028	0.000	0.000	0.000	0.000
174	A	196	VAL	0	0.018	-0.011	21.595	0.063	0.063	0.000	0.000	0.000	0.000
175	A	197	LEU	0	0.007	0.013	23.059	0.029	0.029	0.000	0.000	0.000	0.000
176	A	198	SER	0	0.065	0.023	26.546	-0.059	-0.059	0.000	0.000	0.000	0.000
177	A	199	SER	0	-0.027	-0.048	30.212	0.006	0.006	0.000	0.000	0.000	0.000
178	A	200	GLY	0	0.063	0.047	32.666	-0.018	-0.018	0.000	0.000	0.000	0.000
179	A	201	LYS	0	-0.009	-0.014	34.114	-0.042	-0.042	0.000	0.000	0.000	0.000
180	A	202	ILE	0	-0.090	-0.039	36.127	-0.020	-0.020	0.000	0.000	0.000	0.000
181	A	203	ALA	0	0.042	0.026	35.818	-0.034	-0.034	0.000	0.000	0.000	0.000
182	A	204	TYR	0	-0.041	-0.007	37.954	0.018	0.018	0.000	0.000	0.000	0.000
183	A	205	PRO	0	-0.005	-0.012	36.848	-0.031	-0.031	0.000	0.000	0.000	0.000
184	A	206	MET	0	0.009	0.014	36.956	0.004	0.004	0.000	0.000	0.000	0.000
185	A	207	ASN	0	-0.009	-0.010	34.683	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	208	ARG	1	1.002	1.007	34.282	-0.038	-0.038	0.000	0.000	0.000	0.000
187	A	209	PRO	0	0.044	0.028	29.494	-0.005	-0.005	0.000	0.000	0.000	0.000
188	A	210	VAL	0	-0.010	-0.003	27.089	-0.068	-0.068	0.000	0.000	0.000	0.000
189	A	211	GLY	0	0.002	-0.012	24.365	-0.100	-0.100	0.000	0.000	0.000	0.000
190	A	212	ALA	0	-0.030	0.005	24.046	0.090	0.090	0.000	0.000	0.000	0.000
191	A	213	VAL	0	0.011	-0.002	19.271	-0.092	-0.092	0.000	0.000	0.000	0.000
192	A	214	TRP	0	0.031	0.015	19.258	0.028	0.028	0.000	0.000	0.000	0.000
193	A	215	ALA	0	0.032	0.002	18.172	0.027	0.027	0.000	0.000	0.000	0.000
194	A	216	GLN	0	0.011	0.023	18.837	-0.122	-0.122	0.000	0.000	0.000	0.000
195	A	217	PRO	0	0.018	-0.006	18.332	0.115	0.115	0.000	0.000	0.000	0.000
196	A	218	GLY	0	-0.008	-0.003	16.588	-0.149	-0.149	0.000	0.000	0.000	0.000
197	A	219	TYR	0	-0.088	-0.032	16.529	-0.193	-0.193	0.000	0.000	0.000	0.000
198	A	220	GLY	0	0.033	0.034	14.065	0.255	0.255	0.000	0.000	0.000	0.000
199	A	221	ARG	1	0.790	0.891	13.763	-2.147	-2.147	0.000	0.000	0.000	0.000
200	A	222	ILE	0	-0.006	-0.002	16.142	-0.336	-0.336	0.000	0.000	0.000	0.000
201	A	223	ALA	0	0.006	0.013	18.015	0.203	0.203	0.000	0.000	0.000	0.000
202	A	224	VAL	0	-0.001	-0.002	19.621	-0.223	-0.223	0.000	0.000	0.000	0.000
203	A	225	LEU	0	0.017	0.006	20.245	0.100	0.100	0.000	0.000	0.000	0.000
204	A	226	GLY	0	0.061	0.026	24.044	-0.111	-0.111	0.000	0.000	0.000	0.000
205	A	227	SER	0	-0.024	-0.047	25.610	-0.046	-0.046	0.000	0.000	0.000	0.000
206	A	228	CYS	0	-0.037	0.000	22.624	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	229	ALA	0	-0.008	0.000	22.686	-0.072	-0.072	0.000	0.000	0.000	0.000
208	A	230	MET	0	0.030	0.032	22.341	0.022	0.022	0.000	0.000	0.000	0.000
209	A	231	PHE	0	0.006	0.006	18.341	0.012	0.012	0.000	0.000	0.000	0.000
210	A	232	ASP	-1	-0.824	-0.915	19.844	-1.034	-1.034	0.000	0.000	0.000	0.000
211	A	233	ASP	-1	-0.870	-0.948	20.750	-1.520	-1.520	0.000	0.000	0.000	0.000
212	A	234	LYS	1	0.824	0.934	22.808	0.525	0.525	0.000	0.000	0.000	0.000
213	A	235	TRP	0	0.055	0.016	24.671	0.127	0.127	0.000	0.000	0.000	0.000
214	A	236	LEU	0	0.004	0.023	16.835	0.078	0.078	0.000	0.000	0.000	0.000
215	A	237	ASP	-1	-0.858	-0.905	21.176	-0.653	-0.653	0.000	0.000	0.000	0.000
216	A	238	LYS	1	0.819	0.908	23.091	0.525	0.525	0.000	0.000	0.000	0.000
217	A	239	GLU	-1	-0.880	-0.935	25.323	0.004	0.004	0.000	0.000	0.000	0.000
218	A	240	GLU	-1	-0.775	-0.867	23.116	0.555	0.555	0.000	0.000	0.000	0.000
219	A	241	ASN	0	-0.010	-0.013	22.207	0.145	0.145	0.000	0.000	0.000	0.000
220	A	242	SER	0	-0.044	-0.037	18.241	0.000	0.000	0.000	0.000	0.000	0.000
221	A	243	LYS	1	0.882	0.939	17.524	-0.607	-0.607	0.000	0.000	0.000	0.000
222	A	244	ILE	0	0.053	0.039	18.027	0.164	0.164	0.000	0.000	0.000	0.000
223	A	245	MET	0	-0.089	-0.033	13.851	-0.096	-0.096	0.000	0.000	0.000	0.000
224	A	246	ASP	-1	-0.908	-0.975	13.656	0.632	0.632	0.000	0.000	0.000	0.000
225	A	247	PHE	0	0.018	0.021	13.293	0.451	0.451	0.000	0.000	0.000	0.000
226	A	248	PHE	0	0.044	0.008	14.561	0.241	0.241	0.000	0.000	0.000	0.000
227	A	249	PHE	0	-0.026	-0.034	10.501	-0.281	-0.281	0.000	0.000	0.000	0.000
228	A	250	LYS	1	0.966	0.992	9.749	-2.469	-2.469	0.000	0.000	0.000	0.000
229	A	251	PHE	0	0.019	0.038	10.840	0.761	0.761	0.000	0.000	0.000	0.000
230	A	252	LEU	0	0.015	0.005	12.246	0.063	0.063	0.000	0.000	0.000	0.000
231	A	253	GLU	-1	-0.861	-0.894	6.509	8.367	8.367	0.000	0.000	0.000	0.000
232	A	254	PRO	0	0.014	-0.021	5.432	0.104	0.104	0.000	0.000	0.000	0.000
233	A	255	HIS	0	-0.032	-0.018	7.210	1.970	1.970	0.000	0.000	0.000	0.000
234	A	256	SER	0	-0.025	-0.016	9.426	0.776	0.776	0.000	0.000	0.000	0.000
235	A	257	LYS	1	0.905	0.940	7.458	-10.126	-10.126	0.000	0.000	0.000	0.000
236	A	258	ILE	0	-0.026	0.010	11.826	-0.398	-0.398	0.000	0.000	0.000	0.000
237	A	259	GLN	0	0.001	-0.005	14.508	-0.024	-0.024	0.000	0.000	0.000	0.000
238	A	260	LEU	0	-0.030	-0.015	17.894	-0.038	-0.038	0.000	0.000	0.000	0.000
239	A	261	ASN	0	0.011	0.002	20.855	-0.040	-0.040	0.000	0.000	0.000	0.000
240	A	262	ASP	-1	-0.817	-0.922	23.861	1.276	1.276	0.000	0.000	0.000	0.000
241	A	263	ILE	0	0.012	0.007	26.187	-0.078	-0.078	0.000	0.000	0.000	0.000
242	A	264	ASP	-1	-0.724	-0.832	26.424	0.821	0.821	0.000	0.000	0.000	0.000
243	A	265	ALA	0	-0.041	-0.019	25.159	-0.060	-0.060	0.000	0.000	0.000	0.000
244	A	266	GLU	-1	-1.042	-1.009	27.218	0.620	0.620	0.000	0.000	0.000	0.000
245	A	267	GLU	-1	-0.961	-0.971	30.801	0.381	0.381	0.000	0.000	0.000	0.000
246	A	268	PRO	0	-0.044	-0.014	29.290	0.012	0.012	0.000	0.000	0.000	0.000
247	A	269	ASP	-1	-0.937	-0.972	31.239	0.318	0.318	0.000	0.000	0.000	0.000
248	A	270	VAL	-1	-1.004	-1.009	31.410	0.191	0.191	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:12:GLU)