FMO DATABASE

FMODB ID: RLLK8

Calculation Name: 2PT1-A-Xray547

Preferred Name:

Target Type:

Ligand Name: sulfate ion

Ligand 3-letter code: SO4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2PT1

Chain ID: A

ChEMBL ID:

UniProt ID: P72827

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	317
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4734799.668485
FMO2-HF: Nuclear repulsion	4613633.020313
FMO2-HF: Total energy	-121166.648172
FMO2-MP2: Total energy	-121525.996212

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:44:GLN)

Summations of interaction energy for fragment #1(A:44:GLN)

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.
-254.201	-248.297	14.629	-10.196	-10.342	-0.115

Interaction energy analysis for fragmet #1(A:44:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.759 / q_NPA : 0.885

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	46	GLU	-1	-0.840	-0.904	3.864	-33.772	-32.312	-0.016	-0.671	-0.773	0.000
26	A	69	THR	0	-0.024	-0.025	4.196	-4.136	-3.948	-0.001	-0.036	-0.151	0.000
27	A	70	GLY	0	0.005	-0.001	2.417	-32.310	-29.366	1.878	-2.437	-2.386	-0.028
28	A	71	ILE	0	-0.070	-0.021	1.857	-39.684	-40.082	12.722	-6.313	-6.012	-0.081
29	A	72	LYS	1	0.851	0.928	3.549	42.309	42.646	0.013	-0.105	-0.246	-0.001
245	A	288	ASN	0	-0.049	-0.041	4.069	-2.974	-2.837	-0.001	-0.009	-0.128	0.000
247	A	290	GLU	-1	-0.933	-0.961	3.339	-45.709	-44.473	0.034	-0.625	-0.646	-0.005
4	A	47	ILE	0	-0.011	0.015	6.391	-0.672	-0.672	0.000	0.000	0.000	0.000
5	A	48	ASN	0	-0.035	-0.007	8.757	1.910	1.910	0.000	0.000	0.000	0.000
6	A	49	LEU	0	0.001	0.010	12.547	0.676	0.676	0.000	0.000	0.000	0.000
7	A	50	TYR	0	0.008	-0.034	14.321	0.637	0.637	0.000	0.000	0.000	0.000
8	A	51	SER	0	0.015	-0.006	18.078	0.040	0.040	0.000	0.000	0.000	0.000
9	A	52	SER	0	-0.007	-0.015	20.020	0.399	0.399	0.000	0.000	0.000	0.000
10	A	53	ARG	1	0.720	0.876	20.612	14.832	14.832	0.000	0.000	0.000	0.000
11	A	54	HIS	0	0.053	0.033	21.413	-0.387	-0.387	0.000	0.000	0.000	0.000
12	A	55	TYR	0	-0.041	-0.017	22.248	1.122	1.122	0.000	0.000	0.000	0.000
13	A	56	ASN	0	0.007	-0.008	21.869	-0.781	-0.781	0.000	0.000	0.000	0.000
14	A	57	THR	0	0.060	0.032	21.578	-0.102	-0.102	0.000	0.000	0.000	0.000
15	A	58	ASP	-1	-0.825	-0.919	18.208	-16.193	-16.193	0.000	0.000	0.000	0.000
16	A	59	ASN	0	0.011	-0.003	16.281	-1.870	-1.870	0.000	0.000	0.000	0.000
17	A	60	GLU	-1	-0.928	-0.960	15.402	-17.069	-17.069	0.000	0.000	0.000	0.000
18	A	61	LEU	0	-0.038	-0.016	15.464	-1.158	-1.158	0.000	0.000	0.000	0.000
19	A	62	TYR	0	0.057	-0.006	12.113	-1.268	-1.268	0.000	0.000	0.000	0.000
20	A	63	ALA	0	0.025	0.023	10.784	-2.876	-2.876	0.000	0.000	0.000	0.000
21	A	64	LYS	1	0.864	0.940	10.902	16.849	16.849	0.000	0.000	0.000	0.000
22	A	65	PHE	0	0.082	0.049	6.526	-2.145	-2.145	0.000	0.000	0.000	0.000
23	A	66	THR	0	-0.027	-0.031	6.410	-3.472	-3.472	0.000	0.000	0.000	0.000
24	A	67	ALA	0	-0.058	-0.024	6.223	-5.882	-5.882	0.000	0.000	0.000	0.000
25	A	68	GLU	-1	-0.946	-0.976	7.955	-28.701	-28.701	0.000	0.000	0.000	0.000
30	A	73	VAL	0	0.023	0.008	7.106	-0.518	-0.518	0.000	0.000	0.000	0.000
31	A	74	ASN	0	-0.057	-0.029	9.851	1.404	1.404	0.000	0.000	0.000	0.000
32	A	75	LEU	0	0.001	0.002	12.585	-0.082	-0.082	0.000	0.000	0.000	0.000
33	A	76	ILE	0	-0.055	-0.023	15.618	0.793	0.793	0.000	0.000	0.000	0.000
34	A	77	GLU	-1	-0.871	-0.948	18.541	-14.589	-14.589	0.000	0.000	0.000	0.000
35	A	78	GLY	0	0.024	0.010	21.539	0.226	0.226	0.000	0.000	0.000	0.000
36	A	79	LYS	1	0.906	0.942	24.829	10.382	10.382	0.000	0.000	0.000	0.000
37	A	80	ALA	0	0.015	0.003	26.044	-0.304	-0.304	0.000	0.000	0.000	0.000
38	A	81	ASP	-1	-0.879	-0.949	26.642	-10.729	-10.729	0.000	0.000	0.000	0.000
39	A	82	GLU	-1	-0.897	-0.933	26.932	-11.989	-11.989	0.000	0.000	0.000	0.000
40	A	83	LEU	0	-0.013	-0.011	21.524	-0.192	-0.192	0.000	0.000	0.000	0.000
41	A	84	LEU	0	-0.007	0.010	23.571	-0.398	-0.398	0.000	0.000	0.000	0.000
42	A	85	GLU	-1	-0.980	-0.997	25.521	-10.318	-10.318	0.000	0.000	0.000	0.000
43	A	86	ARG	1	0.889	0.939	20.786	14.775	14.775	0.000	0.000	0.000	0.000
44	A	87	ILE	0	0.037	0.021	19.843	-0.037	-0.037	0.000	0.000	0.000	0.000
45	A	88	LYS	1	0.836	0.911	22.362	11.134	11.134	0.000	0.000	0.000	0.000
46	A	89	SER	0	-0.102	-0.044	25.296	0.248	0.248	0.000	0.000	0.000	0.000
47	A	90	GLU	-1	-0.768	-0.835	20.353	-15.530	-15.530	0.000	0.000	0.000	0.000
48	A	91	GLY	0	0.036	0.018	22.490	-0.106	-0.106	0.000	0.000	0.000	0.000
49	A	92	ALA	0	-0.043	-0.046	19.989	-0.683	-0.683	0.000	0.000	0.000	0.000
50	A	93	ASN	0	-0.048	-0.018	18.794	-0.863	-0.863	0.000	0.000	0.000	0.000
51	A	94	SER	0	-0.026	-0.022	18.555	-0.587	-0.587	0.000	0.000	0.000	0.000
52	A	95	PRO	0	-0.021	-0.010	14.324	-0.660	-0.660	0.000	0.000	0.000	0.000
53	A	96	ALA	0	0.001	0.006	13.391	-1.824	-1.824	0.000	0.000	0.000	0.000
54	A	97	ASP	-1	-0.759	-0.887	10.300	-29.185	-29.185	0.000	0.000	0.000	0.000
55	A	98	VAL	0	-0.037	-0.025	11.904	0.474	0.474	0.000	0.000	0.000	0.000
56	A	99	LEU	0	0.003	0.017	14.649	0.415	0.415	0.000	0.000	0.000	0.000
57	A	100	LEU	0	-0.018	-0.001	17.076	0.254	0.254	0.000	0.000	0.000	0.000
58	A	101	THR	0	0.023	-0.001	19.417	0.626	0.626	0.000	0.000	0.000	0.000
59	A	102	VAL	0	0.012	-0.001	23.225	-0.087	-0.087	0.000	0.000	0.000	0.000
60	A	103	ASP	-1	-0.754	-0.861	26.209	-9.753	-9.753	0.000	0.000	0.000	0.000
61	A	104	LEU	0	0.058	0.034	28.314	-0.328	-0.328	0.000	0.000	0.000	0.000
62	A	105	ALA	0	-0.015	-0.017	29.490	-0.108	-0.108	0.000	0.000	0.000	0.000
63	A	106	ARG	1	0.747	0.853	27.016	10.835	10.835	0.000	0.000	0.000	0.000
64	A	107	LEU	0	-0.026	0.002	23.265	-0.261	-0.261	0.000	0.000	0.000	0.000
65	A	108	TRP	0	0.092	0.042	25.893	-0.080	-0.080	0.000	0.000	0.000	0.000
66	A	109	ARG	1	0.835	0.899	28.447	10.409	10.409	0.000	0.000	0.000	0.000
67	A	110	ALA	0	0.012	-0.005	23.664	0.034	0.034	0.000	0.000	0.000	0.000
68	A	111	GLU	-1	-0.824	-0.891	24.534	-12.427	-12.427	0.000	0.000	0.000	0.000
69	A	112	GLU	-1	-0.907	-0.947	25.526	-9.982	-9.982	0.000	0.000	0.000	0.000
70	A	113	ASP	-1	-0.838	-0.879	27.218	-10.488	-10.488	0.000	0.000	0.000	0.000
71	A	114	GLY	0	-0.014	0.001	24.826	-0.159	-0.159	0.000	0.000	0.000	0.000
72	A	115	ILE	0	-0.019	-0.018	20.332	-0.460	-0.460	0.000	0.000	0.000	0.000
73	A	116	PHE	0	0.025	0.031	18.858	-0.850	-0.850	0.000	0.000	0.000	0.000
74	A	117	GLN	0	-0.037	-0.016	13.488	0.685	0.685	0.000	0.000	0.000	0.000
75	A	118	PRO	0	0.026	0.030	17.496	-0.412	-0.412	0.000	0.000	0.000	0.000
76	A	119	VAL	0	-0.060	-0.043	13.501	-1.246	-1.246	0.000	0.000	0.000	0.000
77	A	120	GLN	0	0.028	0.014	15.442	0.666	0.666	0.000	0.000	0.000	0.000
78	A	121	SER	0	-0.066	-0.071	13.634	-0.817	-0.817	0.000	0.000	0.000	0.000
79	A	122	GLU	-1	-0.878	-0.929	15.741	-15.244	-15.244	0.000	0.000	0.000	0.000
80	A	123	ILE	0	-0.002	0.017	13.173	0.708	0.708	0.000	0.000	0.000	0.000
81	A	124	LEU	0	-0.016	-0.012	14.422	0.520	0.520	0.000	0.000	0.000	0.000
82	A	125	GLU	-1	-0.891	-0.954	18.028	-13.959	-13.959	0.000	0.000	0.000	0.000
83	A	126	THR	0	-0.053	-0.028	20.610	0.991	0.991	0.000	0.000	0.000	0.000
84	A	127	ASN	0	-0.064	-0.050	18.615	0.823	0.823	0.000	0.000	0.000	0.000
85	A	128	VAL	0	0.006	0.012	20.358	0.329	0.329	0.000	0.000	0.000	0.000
86	A	129	PRO	0	0.001	0.003	23.111	0.291	0.291	0.000	0.000	0.000	0.000
87	A	130	GLU	-1	-0.910	-0.955	26.380	-10.727	-10.727	0.000	0.000	0.000	0.000
88	A	131	TYR	0	-0.017	-0.018	27.405	-0.071	-0.071	0.000	0.000	0.000	0.000
89	A	132	LEU	0	-0.020	-0.021	26.390	0.208	0.208	0.000	0.000	0.000	0.000
90	A	133	ARG	1	0.875	0.927	22.304	12.278	12.278	0.000	0.000	0.000	0.000
91	A	134	SER	0	-0.018	-0.002	23.042	0.406	0.406	0.000	0.000	0.000	0.000
92	A	135	PRO	0	-0.030	-0.011	24.001	-0.351	-0.351	0.000	0.000	0.000	0.000
93	A	136	ASP	-1	-0.905	-0.953	23.971	-11.436	-11.436	0.000	0.000	0.000	0.000
94	A	137	GLY	0	0.007	-0.003	20.171	-0.503	-0.503	0.000	0.000	0.000	0.000
95	A	138	MET	0	-0.076	-0.027	18.970	-1.131	-1.131	0.000	0.000	0.000	0.000
96	A	139	TRP	0	-0.058	-0.054	19.517	-0.846	-0.846	0.000	0.000	0.000	0.000
97	A	140	PHE	0	0.036	0.011	17.589	0.505	0.505	0.000	0.000	0.000	0.000
98	A	141	GLY	0	0.004	0.005	21.182	-0.296	-0.296	0.000	0.000	0.000	0.000
99	A	142	PHE	0	-0.014	-0.018	19.449	-0.371	-0.371	0.000	0.000	0.000	0.000
100	A	143	THR	0	-0.015	-0.014	21.447	-0.061	-0.061	0.000	0.000	0.000	0.000
101	A	144	LYS	1	0.952	0.971	24.434	10.651	10.651	0.000	0.000	0.000	0.000
102	A	145	ARG	1	0.814	0.905	27.377	11.541	11.541	0.000	0.000	0.000	0.000
103	A	146	ALA	0	0.042	0.023	31.208	0.052	0.052	0.000	0.000	0.000	0.000
104	A	147	ARG	1	0.778	0.865	34.894	8.608	8.608	0.000	0.000	0.000	0.000
105	A	148	VAL	0	0.011	0.021	37.604	0.165	0.165	0.000	0.000	0.000	0.000
106	A	149	ILE	0	0.032	0.014	40.394	0.027	0.027	0.000	0.000	0.000	0.000
107	A	150	MET	0	-0.081	-0.020	38.248	-0.073	-0.073	0.000	0.000	0.000	0.000
108	A	151	TYR	0	0.048	0.017	44.319	0.054	0.054	0.000	0.000	0.000	0.000
109	A	152	ASN	0	0.031	0.005	47.851	0.013	0.013	0.000	0.000	0.000	0.000
110	A	153	LYS	1	0.877	0.920	45.489	7.170	7.170	0.000	0.000	0.000	0.000
111	A	154	GLY	0	-0.044	-0.009	51.378	0.099	0.099	0.000	0.000	0.000	0.000
112	A	155	LYS	1	0.821	0.912	53.926	5.990	5.990	0.000	0.000	0.000	0.000
113	A	156	VAL	0	0.003	0.013	51.356	0.062	0.062	0.000	0.000	0.000	0.000
114	A	157	LYS	1	0.926	0.972	52.804	5.690	5.690	0.000	0.000	0.000	0.000
115	A	158	PRO	0	0.022	-0.010	49.503	-0.018	-0.018	0.000	0.000	0.000	0.000
116	A	159	GLU	-1	-0.932	-0.967	51.128	-5.804	-5.804	0.000	0.000	0.000	0.000
117	A	160	GLU	-1	-0.865	-0.925	53.844	-5.759	-5.759	0.000	0.000	0.000	0.000
118	A	161	LEU	0	-0.010	0.014	48.268	0.006	0.006	0.000	0.000	0.000	0.000
119	A	162	SER	0	0.019	0.003	49.847	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	163	THR	0	-0.025	-0.024	47.028	-0.161	-0.161	0.000	0.000	0.000	0.000
121	A	164	TYR	0	0.023	-0.011	40.157	0.018	0.018	0.000	0.000	0.000	0.000
122	A	165	GLU	-1	-0.721	-0.804	46.579	-7.009	-7.009	0.000	0.000	0.000	0.000
123	A	166	GLU	-1	-0.796	-0.890	49.604	-6.064	-6.064	0.000	0.000	0.000	0.000
124	A	167	LEU	0	0.023	0.012	47.247	0.104	0.104	0.000	0.000	0.000	0.000
125	A	168	ALA	0	-0.027	-0.006	51.271	0.030	0.030	0.000	0.000	0.000	0.000
126	A	169	ASP	-1	-0.846	-0.912	53.430	-5.489	-5.489	0.000	0.000	0.000	0.000
127	A	170	PRO	0	-0.013	-0.011	56.588	-0.036	-0.036	0.000	0.000	0.000	0.000
128	A	171	LYS	1	0.792	0.899	55.776	5.879	5.879	0.000	0.000	0.000	0.000
129	A	172	TRP	0	-0.065	-0.065	53.522	-0.024	-0.024	0.000	0.000	0.000	0.000
130	A	173	LYS	1	0.866	0.934	55.346	5.549	5.549	0.000	0.000	0.000	0.000
131	A	174	GLY	0	-0.010	0.005	56.246	0.081	0.081	0.000	0.000	0.000	0.000
132	A	175	ARG	1	0.797	0.900	54.541	5.815	5.815	0.000	0.000	0.000	0.000
133	A	176	VAL	0	0.020	0.024	48.895	-0.115	-0.115	0.000	0.000	0.000	0.000
134	A	177	ILE	0	-0.007	0.007	46.977	0.066	0.066	0.000	0.000	0.000	0.000
135	A	178	ILE	0	-0.002	0.018	42.725	-0.166	-0.166	0.000	0.000	0.000	0.000
136	A	179	ARG	1	0.889	0.954	35.921	8.788	8.788	0.000	0.000	0.000	0.000
137	A	180	SER	0	0.008	-0.043	42.049	-0.035	-0.035	0.000	0.000	0.000	0.000
138	A	181	SER	0	-0.021	-0.037	41.683	-0.274	-0.274	0.000	0.000	0.000	0.000
139	A	182	SER	0	-0.037	-0.032	40.256	-0.210	-0.210	0.000	0.000	0.000	0.000
140	A	183	ASN	0	-0.036	-0.009	34.974	-0.168	-0.168	0.000	0.000	0.000	0.000
141	A	184	GLU	-1	-0.733	-0.862	32.793	-9.614	-9.614	0.000	0.000	0.000	0.000
142	A	185	TYR	0	-0.007	-0.006	30.902	-0.087	-0.087	0.000	0.000	0.000	0.000
143	A	186	ASN	0	-0.035	-0.018	35.700	0.051	0.051	0.000	0.000	0.000	0.000
144	A	187	GLN	0	0.017	0.004	37.290	0.016	0.016	0.000	0.000	0.000	0.000
145	A	188	SER	0	0.003	-0.034	33.549	0.159	0.159	0.000	0.000	0.000	0.000
146	A	189	LEU	0	-0.016	0.011	36.544	0.026	0.026	0.000	0.000	0.000	0.000
147	A	190	VAL	0	0.023	0.019	39.096	0.142	0.142	0.000	0.000	0.000	0.000
148	A	191	ALA	0	0.030	0.018	37.663	0.163	0.163	0.000	0.000	0.000	0.000
149	A	192	SER	0	-0.068	-0.052	38.061	0.057	0.057	0.000	0.000	0.000	0.000
150	A	193	LEU	0	-0.021	0.001	39.756	0.110	0.110	0.000	0.000	0.000	0.000
151	A	194	VAL	0	0.006	-0.001	42.058	0.147	0.147	0.000	0.000	0.000	0.000
152	A	195	VAL	0	-0.049	-0.029	38.375	0.117	0.117	0.000	0.000	0.000	0.000
153	A	196	ALA	0	-0.053	-0.015	41.650	0.077	0.077	0.000	0.000	0.000	0.000
154	A	197	ASP	0	-0.078	-0.077	43.579	0.139	0.139	0.000	0.000	0.000	0.000
155	A	198	GLY	0	0.047	0.035	45.780	0.186	0.186	0.000	0.000	0.000	0.000
156	A	199	GLU	-1	-0.933	-0.982	45.419	-6.981	-6.981	0.000	0.000	0.000	0.000
157	A	200	GLU	-1	-0.934	-0.963	47.808	-5.877	-5.877	0.000	0.000	0.000	0.000
158	A	201	SER	0	0.013	0.006	49.782	0.090	0.090	0.000	0.000	0.000	0.000
159	A	202	THR	0	0.001	-0.012	45.336	-0.013	-0.013	0.000	0.000	0.000	0.000
160	A	203	LEU	0	-0.001	-0.004	48.673	-0.028	-0.028	0.000	0.000	0.000	0.000
161	A	204	ALA	0	-0.022	-0.007	51.040	0.072	0.072	0.000	0.000	0.000	0.000
162	A	205	TRP	0	-0.045	-0.022	45.626	0.011	0.011	0.000	0.000	0.000	0.000
163	A	206	ALA	0	0.009	0.004	48.639	0.028	0.028	0.000	0.000	0.000	0.000
164	A	207	LYS	1	0.863	0.914	50.336	5.951	5.951	0.000	0.000	0.000	0.000
165	A	208	GLY	0	0.017	0.020	53.920	0.080	0.080	0.000	0.000	0.000	0.000
166	A	209	PHE	0	0.011	0.009	46.308	0.018	0.018	0.000	0.000	0.000	0.000
167	A	210	VAL	0	0.028	0.012	49.632	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	211	SER	0	-0.099	-0.049	51.927	0.120	0.120	0.000	0.000	0.000	0.000
169	A	212	ASN	0	-0.037	-0.051	53.303	0.241	0.241	0.000	0.000	0.000	0.000
170	A	213	PHE	0	-0.036	-0.010	47.991	-0.042	-0.042	0.000	0.000	0.000	0.000
171	A	214	ALA	0	-0.002	0.004	52.583	0.122	0.122	0.000	0.000	0.000	0.000
172	A	215	ARG	1	0.778	0.875	46.510	6.865	6.865	0.000	0.000	0.000	0.000
173	A	216	GLU	-1	-0.850	-0.913	51.034	-6.221	-6.221	0.000	0.000	0.000	0.000
174	A	217	PRO	0	0.011	0.013	45.986	-0.057	-0.057	0.000	0.000	0.000	0.000
175	A	218	GLN	0	-0.034	-0.012	45.493	-0.036	-0.036	0.000	0.000	0.000	0.000
176	A	219	GLY	0	0.029	0.028	42.478	-0.018	-0.018	0.000	0.000	0.000	0.000
177	A	220	ASN	0	-0.019	-0.020	37.255	0.024	0.024	0.000	0.000	0.000	0.000
178	A	221	ASP	-1	-0.659	-0.812	37.102	-8.582	-8.582	0.000	0.000	0.000	0.000
179	A	222	THR	0	-0.002	0.005	37.473	0.068	0.068	0.000	0.000	0.000	0.000
180	A	223	ALA	0	0.061	0.033	39.710	0.151	0.151	0.000	0.000	0.000	0.000
181	A	224	GLN	0	-0.043	-0.034	42.414	0.378	0.378	0.000	0.000	0.000	0.000
182	A	225	ILE	0	0.000	0.001	39.226	0.143	0.143	0.000	0.000	0.000	0.000
183	A	226	GLU	-1	-0.884	-0.951	42.957	-7.459	-7.459	0.000	0.000	0.000	0.000
184	A	227	ALA	0	0.027	0.031	45.416	0.166	0.166	0.000	0.000	0.000	0.000
185	A	228	VAL	0	-0.038	-0.007	46.511	0.156	0.156	0.000	0.000	0.000	0.000
186	A	229	SER	0	-0.060	-0.050	46.180	0.211	0.211	0.000	0.000	0.000	0.000
187	A	230	SER	0	-0.058	-0.046	48.254	0.158	0.158	0.000	0.000	0.000	0.000
188	A	231	GLY	0	-0.018	0.004	51.042	0.151	0.151	0.000	0.000	0.000	0.000
189	A	232	GLU	-1	-0.885	-0.926	50.910	-6.314	-6.314	0.000	0.000	0.000	0.000
190	A	233	ALA	0	-0.020	-0.007	50.075	0.066	0.066	0.000	0.000	0.000	0.000
191	A	234	ASP	-1	-0.819	-0.904	51.734	-5.963	-5.963	0.000	0.000	0.000	0.000
192	A	235	LEU	0	-0.028	-0.019	48.155	-0.092	-0.092	0.000	0.000	0.000	0.000
193	A	236	THR	0	-0.020	-0.031	43.362	-0.026	-0.026	0.000	0.000	0.000	0.000
194	A	237	LEU	0	-0.016	-0.003	41.822	-0.024	-0.024	0.000	0.000	0.000	0.000
195	A	238	ALA	0	-0.003	-0.005	38.863	-0.070	-0.070	0.000	0.000	0.000	0.000
196	A	239	ASN	0	-0.034	-0.013	32.970	0.169	0.169	0.000	0.000	0.000	0.000
197	A	240	THR	0	0.048	0.014	33.616	-0.044	-0.044	0.000	0.000	0.000	0.000
198	A	241	TYR	0	0.038	0.026	30.836	0.091	0.091	0.000	0.000	0.000	0.000
199	A	242	TYR	0	-0.065	-0.043	32.816	-0.139	-0.139	0.000	0.000	0.000	0.000
200	A	243	MET	0	0.035	0.026	35.320	0.118	0.118	0.000	0.000	0.000	0.000
201	A	244	GLY	0	0.005	0.011	33.848	0.093	0.093	0.000	0.000	0.000	0.000
202	A	245	ARG	1	0.914	0.949	29.034	10.660	10.660	0.000	0.000	0.000	0.000
203	A	246	LEU	0	-0.018	0.010	34.050	0.028	0.028	0.000	0.000	0.000	0.000
204	A	247	LEU	0	-0.015	-0.018	37.545	0.126	0.126	0.000	0.000	0.000	0.000
205	A	248	GLU	-1	-0.821	-0.876	33.191	-9.478	-9.478	0.000	0.000	0.000	0.000
206	A	249	SER	0	-0.037	-0.016	34.798	-0.221	-0.221	0.000	0.000	0.000	0.000
207	A	250	GLU	-1	-0.954	-0.978	33.390	-9.378	-9.378	0.000	0.000	0.000	0.000
208	A	251	ASP	-1	-0.854	-0.925	37.549	-7.465	-7.465	0.000	0.000	0.000	0.000
209	A	252	PRO	0	-0.010	-0.023	40.571	0.018	0.018	0.000	0.000	0.000	0.000
210	A	253	ALA	0	-0.031	-0.006	43.588	0.119	0.119	0.000	0.000	0.000	0.000
211	A	254	GLN	0	0.016	0.007	37.930	-0.153	-0.153	0.000	0.000	0.000	0.000
212	A	255	LYS	1	0.891	0.947	40.450	7.651	7.651	0.000	0.000	0.000	0.000
213	A	256	ALA	0	-0.002	-0.008	41.835	0.050	0.050	0.000	0.000	0.000	0.000
214	A	257	ILE	0	-0.023	0.002	43.167	0.114	0.114	0.000	0.000	0.000	0.000
215	A	258	ALA	0	0.055	0.033	40.980	0.075	0.075	0.000	0.000	0.000	0.000
216	A	259	GLU	-1	-0.858	-0.907	43.040	-7.125	-7.125	0.000	0.000	0.000	0.000
217	A	260	ASN	0	-0.034	-0.013	45.564	0.162	0.162	0.000	0.000	0.000	0.000
218	A	261	VAL	0	-0.016	-0.001	43.851	0.124	0.124	0.000	0.000	0.000	0.000
219	A	262	GLY	0	-0.046	-0.015	44.974	-0.086	-0.086	0.000	0.000	0.000	0.000
220	A	263	VAL	0	-0.005	-0.007	39.712	-0.036	-0.036	0.000	0.000	0.000	0.000
221	A	264	PHE	0	0.014	-0.001	43.041	0.073	0.073	0.000	0.000	0.000	0.000
222	A	265	PHE	0	0.032	0.008	37.263	-0.092	-0.092	0.000	0.000	0.000	0.000
223	A	266	PRO	0	0.013	0.024	41.739	0.141	0.141	0.000	0.000	0.000	0.000
224	A	267	ASN	0	0.011	-0.038	43.109	-0.193	-0.193	0.000	0.000	0.000	0.000
225	A	268	GLN	0	-0.034	-0.003	40.705	-0.126	-0.126	0.000	0.000	0.000	0.000
226	A	269	GLU	-1	-0.921	-0.957	44.442	-6.504	-6.504	0.000	0.000	0.000	0.000
227	A	270	GLY	0	-0.019	0.008	45.943	0.084	0.084	0.000	0.000	0.000	0.000
228	A	271	ARG	1	0.842	0.905	41.099	7.467	7.467	0.000	0.000	0.000	0.000
229	A	272	GLY	0	0.024	0.019	39.965	-0.208	-0.208	0.000	0.000	0.000	0.000
230	A	273	THR	0	-0.051	-0.030	38.094	0.090	0.090	0.000	0.000	0.000	0.000
231	A	274	HIS	0	0.026	0.009	35.920	-0.383	-0.383	0.000	0.000	0.000	0.000
232	A	275	VAL	0	-0.034	-0.024	32.362	-0.061	-0.061	0.000	0.000	0.000	0.000
233	A	276	ASN	0	0.006	0.011	30.691	-0.323	-0.323	0.000	0.000	0.000	0.000
234	A	277	VAL	0	0.021	-0.008	25.788	-0.038	-0.038	0.000	0.000	0.000	0.000
235	A	278	SER	0	-0.037	-0.013	23.260	0.302	0.302	0.000	0.000	0.000	0.000
236	A	279	GLY	0	0.020	-0.006	22.029	-0.103	-0.103	0.000	0.000	0.000	0.000
237	A	280	VAL	0	-0.015	-0.016	15.840	-0.262	-0.262	0.000	0.000	0.000	0.000
238	A	281	GLY	0	0.104	0.053	17.584	0.448	0.448	0.000	0.000	0.000	0.000
239	A	282	VAL	0	-0.033	-0.010	12.313	-0.720	-0.720	0.000	0.000	0.000	0.000
240	A	283	VAL	0	0.029	0.022	15.039	1.322	1.322	0.000	0.000	0.000	0.000
241	A	284	LYS	1	0.842	0.902	15.259	12.801	12.801	0.000	0.000	0.000	0.000
242	A	285	THR	0	-0.042	-0.026	16.233	-0.246	-0.246	0.000	0.000	0.000	0.000
243	A	286	ALA	0	-0.027	0.019	11.529	-0.478	-0.478	0.000	0.000	0.000	0.000
244	A	287	PRO	0	-0.013	0.005	10.793	-0.553	-0.553	0.000	0.000	0.000	0.000
246	A	289	ARG	1	0.949	0.963	7.587	19.822	19.822	0.000	0.000	0.000	0.000
248	A	291	GLY	0	0.006	-0.012	5.162	-0.798	-0.798	0.000	0.000	0.000	0.000
249	A	292	ALA	0	0.005	-0.003	6.039	2.487	2.487	0.000	0.000	0.000	0.000
250	A	293	VAL	0	0.014	0.004	8.937	1.901	1.901	0.000	0.000	0.000	0.000
251	A	294	LYS	1	0.865	0.944	5.253	33.555	33.555	0.000	0.000	0.000	0.000
252	A	295	PHE	0	0.014	0.010	8.613	1.752	1.752	0.000	0.000	0.000	0.000
253	A	296	ILE	0	0.007	0.003	10.546	1.984	1.984	0.000	0.000	0.000	0.000
254	A	297	GLU	-1	-0.805	-0.899	10.806	-24.187	-24.187	0.000	0.000	0.000	0.000
255	A	298	PHE	0	-0.046	0.004	10.891	1.453	1.453	0.000	0.000	0.000	0.000
256	A	299	LEU	0	-0.004	-0.002	12.932	1.760	1.760	0.000	0.000	0.000	0.000
257	A	300	VAL	0	-0.004	0.009	15.793	1.443	1.443	0.000	0.000	0.000	0.000
258	A	301	SER	0	-0.001	-0.005	15.243	1.156	1.156	0.000	0.000	0.000	0.000
259	A	302	GLU	-1	-0.879	-0.947	17.617	-13.955	-13.955	0.000	0.000	0.000	0.000
260	A	303	PRO	0	-0.011	-0.010	15.581	0.596	0.596	0.000	0.000	0.000	0.000
261	A	304	ALA	0	-0.009	0.010	15.781	0.358	0.358	0.000	0.000	0.000	0.000
262	A	305	GLN	0	0.021	-0.008	17.817	1.580	1.580	0.000	0.000	0.000	0.000
263	A	306	ALA	0	0.065	0.022	21.177	0.671	0.671	0.000	0.000	0.000	0.000
264	A	307	PHE	0	-0.063	-0.022	19.735	0.490	0.490	0.000	0.000	0.000	0.000
265	A	308	LEU	0	0.008	-0.003	19.199	0.518	0.518	0.000	0.000	0.000	0.000
266	A	309	ALA	0	0.004	0.013	22.806	0.575	0.575	0.000	0.000	0.000	0.000
267	A	310	GLN	0	-0.031	-0.023	25.253	0.895	0.895	0.000	0.000	0.000	0.000
268	A	311	ASN	0	0.008	-0.004	22.479	0.948	0.948	0.000	0.000	0.000	0.000
269	A	312	ASN	0	-0.071	-0.037	23.239	-0.387	-0.387	0.000	0.000	0.000	0.000
270	A	313	TYR	0	0.015	0.005	26.619	0.241	0.241	0.000	0.000	0.000	0.000
271	A	314	GLU	-1	-0.769	-0.837	25.892	-12.025	-12.025	0.000	0.000	0.000	0.000
272	A	315	TYR	0	0.030	0.003	28.257	0.043	0.043	0.000	0.000	0.000	0.000
273	A	316	PRO	0	0.023	0.022	24.887	-0.316	-0.316	0.000	0.000	0.000	0.000
274	A	317	VAL	0	-0.066	-0.040	22.484	0.545	0.545	0.000	0.000	0.000	0.000
275	A	318	LEU	0	-0.001	0.019	20.946	0.316	0.316	0.000	0.000	0.000	0.000
276	A	319	ALA	0	-0.005	-0.013	24.393	0.323	0.323	0.000	0.000	0.000	0.000
277	A	320	GLY	0	-0.009	-0.009	26.734	-0.258	-0.258	0.000	0.000	0.000	0.000
278	A	321	VAL	0	-0.001	0.012	23.870	0.091	0.091	0.000	0.000	0.000	0.000
279	A	322	PRO	0	-0.036	-0.021	26.173	0.370	0.370	0.000	0.000	0.000	0.000
280	A	323	LEU	0	0.025	0.009	27.570	-0.361	-0.361	0.000	0.000	0.000	0.000
281	A	324	ASN	0	-0.014	-0.021	29.718	0.432	0.432	0.000	0.000	0.000	0.000
282	A	325	LYS	1	0.925	0.962	30.939	9.746	9.746	0.000	0.000	0.000	0.000
283	A	326	SER	0	0.027	-0.017	34.501	0.331	0.331	0.000	0.000	0.000	0.000
284	A	327	VAL	0	-0.039	0.006	31.557	0.210	0.210	0.000	0.000	0.000	0.000
285	A	328	ALA	0	-0.019	-0.010	34.290	0.137	0.137	0.000	0.000	0.000	0.000
286	A	329	SER	0	-0.099	-0.057	35.792	0.299	0.299	0.000	0.000	0.000	0.000
287	A	330	PHE	0	-0.029	-0.019	35.535	0.201	0.201	0.000	0.000	0.000	0.000
288	A	331	GLY	0	0.016	0.020	38.890	0.198	0.198	0.000	0.000	0.000	0.000
289	A	332	GLU	-1	-0.980	-0.989	37.057	-8.791	-8.791	0.000	0.000	0.000	0.000
290	A	333	PHE	0	-0.026	-0.018	34.116	0.152	0.152	0.000	0.000	0.000	0.000
291	A	334	LYS	1	0.890	0.945	37.293	7.498	7.498	0.000	0.000	0.000	0.000
292	A	335	SER	0	0.011	0.001	34.374	-0.057	-0.057	0.000	0.000	0.000	0.000
293	A	336	ASP	-1	-0.838	-0.904	36.373	-8.343	-8.343	0.000	0.000	0.000	0.000
294	A	337	THR	0	-0.022	-0.017	34.206	-0.214	-0.214	0.000	0.000	0.000	0.000
295	A	338	THR	0	-0.049	-0.044	34.451	-0.060	-0.060	0.000	0.000	0.000	0.000
296	A	339	SER	0	-0.061	-0.031	30.430	-0.160	-0.160	0.000	0.000	0.000	0.000
297	A	340	LEU	0	0.036	0.014	29.031	0.183	0.183	0.000	0.000	0.000	0.000
298	A	341	ASP	-1	-0.857	-0.926	28.303	-10.518	-10.518	0.000	0.000	0.000	0.000
299	A	342	LYS	1	0.954	0.966	30.789	9.309	9.309	0.000	0.000	0.000	0.000
300	A	343	LEU	0	-0.019	-0.015	34.045	0.299	0.299	0.000	0.000	0.000	0.000
301	A	344	GLY	0	0.048	0.027	32.802	0.137	0.137	0.000	0.000	0.000	0.000
302	A	345	PRO	0	0.013	0.011	33.670	0.183	0.183	0.000	0.000	0.000	0.000
303	A	346	ALA	0	0.000	-0.003	36.465	0.270	0.270	0.000	0.000	0.000	0.000
304	A	347	LEU	0	0.023	0.012	33.664	0.222	0.222	0.000	0.000	0.000	0.000
305	A	348	ALA	0	-0.021	0.009	38.181	0.166	0.166	0.000	0.000	0.000	0.000
306	A	349	PRO	0	-0.021	-0.003	40.381	0.161	0.161	0.000	0.000	0.000	0.000
307	A	350	ALA	0	0.046	0.027	40.768	0.173	0.173	0.000	0.000	0.000	0.000
308	A	351	THR	0	0.025	-0.009	40.325	0.100	0.100	0.000	0.000	0.000	0.000
309	A	352	LYS	1	0.904	0.963	42.980	7.304	7.304	0.000	0.000	0.000	0.000
310	A	353	ILE	0	0.028	0.021	45.717	0.153	0.153	0.000	0.000	0.000	0.000
311	A	354	MET	0	-0.046	-0.008	41.797	0.084	0.084	0.000	0.000	0.000	0.000
312	A	355	ASN	0	-0.037	-0.020	45.217	0.150	0.150	0.000	0.000	0.000	0.000
313	A	356	GLU	-1	-0.878	-0.929	48.665	-5.966	-5.966	0.000	0.000	0.000	0.000
314	A	357	ALA	0	-0.040	-0.023	49.971	0.154	0.154	0.000	0.000	0.000	0.000
315	A	358	GLY	0	-0.014	0.002	51.536	0.080	0.080	0.000	0.000	0.000	0.000
316	A	359	TRP	0	-0.024	-0.027	43.713	0.008	0.008	0.000	0.000	0.000	0.000
317	A	360	LYS	0	0.137	0.115	45.734	-1.112	-1.112	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:44:GLN)