FMO DATABASE

FMODB ID: G4N61

Calculation Name: 3AP3-D-Xray549

Preferred Name: Protein-tyrosine sulfotransferase 2

Target Type: SINGLE PROTEIN

Ligand Name: adenosine-3'-5'-diphosphate

Ligand 3-letter code: A3P

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3AP3

Chain ID: D

ChEMBL ID: CHEMBL3178

UniProt ID: O60704

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	290
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4207602.875621
FMO2-HF: Nuclear repulsion	4091577.361137
FMO2-HF: Total energy	-116025.514484
FMO2-MP2: Total energy	-116358.69667

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(D:61:VAL)

Summations of interaction energy for fragment #1(D:61:VAL)

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.
80.797	82.742	-0.008	-0.69	-1.246	-0.001

Interaction energy analysis for fragmet #1(D:61:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.869 / q_NPA : 0.922

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	D	63	ARG	1	0.955	0.979	3.664	39.208	41.127	-0.007	-0.686	-1.226	-0.001
4	D	64	TYR	0	-0.010	-0.042	5.156	0.100	0.126	-0.001	-0.004	-0.020	0.000
5	D	65	GLY	0	0.031	-0.009	8.779	0.392	0.392	0.000	0.000	0.000	0.000
6	D	66	LYS	1	0.954	0.973	11.863	15.130	15.130	0.000	0.000	0.000	0.000
7	D	67	ALA	0	0.023	0.019	14.580	0.708	0.708	0.000	0.000	0.000	0.000
8	D	68	MET	0	-0.002	0.050	10.100	0.011	0.011	0.000	0.000	0.000	0.000
9	D	69	PRO	0	0.010	0.008	12.705	1.153	1.153	0.000	0.000	0.000	0.000
10	D	70	LEU	0	0.007	-0.001	14.327	-1.013	-1.013	0.000	0.000	0.000	0.000
11	D	71	ILE	0	0.030	0.011	17.072	1.030	1.030	0.000	0.000	0.000	0.000
12	D	72	PHE	0	0.012	0.004	19.815	-0.285	-0.285	0.000	0.000	0.000	0.000
13	D	73	VAL	0	0.016	0.007	22.035	0.619	0.619	0.000	0.000	0.000	0.000
14	D	74	GLY	0	-0.015	-0.026	24.601	-0.016	-0.016	0.000	0.000	0.000	0.000
15	D	75	GLY	0	0.067	0.025	28.094	0.117	0.117	0.000	0.000	0.000	0.000
16	D	76	VAL	0	-0.004	0.000	31.864	-0.092	-0.092	0.000	0.000	0.000	0.000
17	D	77	PRO	0	0.016	0.010	32.595	-0.100	-0.100	0.000	0.000	0.000	0.000
18	D	78	ARG	1	0.863	0.919	32.969	9.548	9.548	0.000	0.000	0.000	0.000
19	D	79	SER	0	0.013	0.008	32.803	0.211	0.211	0.000	0.000	0.000	0.000
20	D	80	GLY	0	0.007	-0.005	31.147	-0.160	-0.160	0.000	0.000	0.000	0.000
21	D	81	THR	0	0.008	0.011	27.467	-0.282	-0.282	0.000	0.000	0.000	0.000
22	D	82	THR	0	0.015	-0.002	25.556	-0.347	-0.347	0.000	0.000	0.000	0.000
23	D	83	LEU	0	0.057	0.037	25.093	-0.351	-0.351	0.000	0.000	0.000	0.000
24	D	84	MET	0	-0.007	0.002	23.816	-0.195	-0.195	0.000	0.000	0.000	0.000
25	D	85	ARG	1	0.832	0.882	20.111	14.447	14.447	0.000	0.000	0.000	0.000
26	D	86	ALA	0	0.012	0.019	20.506	-0.743	-0.743	0.000	0.000	0.000	0.000
27	D	87	MET	0	-0.026	-0.019	20.998	-0.236	-0.236	0.000	0.000	0.000	0.000
28	D	88	LEU	0	-0.032	-0.015	18.733	-0.221	-0.221	0.000	0.000	0.000	0.000
29	D	89	ASP	-1	-0.720	-0.854	16.344	-18.532	-18.532	0.000	0.000	0.000	0.000
30	D	90	ALA	0	-0.007	0.014	16.229	-0.649	-0.649	0.000	0.000	0.000	0.000
31	D	91	HIS	0	-0.055	-0.034	15.636	-0.652	-0.652	0.000	0.000	0.000	0.000
32	D	92	PRO	0	0.058	0.030	12.103	-0.718	-0.718	0.000	0.000	0.000	0.000
33	D	93	GLU	-1	-0.847	-0.910	10.826	-24.798	-24.798	0.000	0.000	0.000	0.000
34	D	94	VAL	0	-0.058	-0.039	11.405	-1.313	-1.313	0.000	0.000	0.000	0.000
35	D	95	ARG	1	0.841	0.927	11.820	23.092	23.092	0.000	0.000	0.000	0.000
36	D	96	CYS	0	-0.165	-0.091	13.640	1.990	1.990	0.000	0.000	0.000	0.000
37	D	97	GLY	0	0.068	0.016	17.313	-0.241	-0.241	0.000	0.000	0.000	0.000
38	D	98	GLU	-1	-0.885	-0.937	18.491	-14.878	-14.878	0.000	0.000	0.000	0.000
39	D	99	GLU	-1	-0.928	-0.943	21.413	-11.411	-11.411	0.000	0.000	0.000	0.000
40	D	100	THR	0	0.024	-0.019	20.035	0.222	0.222	0.000	0.000	0.000	0.000
41	D	101	ARG	1	0.875	0.929	22.828	11.076	11.076	0.000	0.000	0.000	0.000
42	D	102	ILE	0	0.018	0.000	22.584	0.633	0.633	0.000	0.000	0.000	0.000
43	D	103	ILE	0	0.087	0.052	19.765	0.380	0.380	0.000	0.000	0.000	0.000
44	D	104	PRO	0	-0.003	-0.012	24.246	0.338	0.338	0.000	0.000	0.000	0.000
45	D	105	ARG	1	0.855	0.939	27.651	10.783	10.783	0.000	0.000	0.000	0.000
46	D	106	VAL	0	0.090	0.023	24.152	0.398	0.398	0.000	0.000	0.000	0.000
47	D	107	LEU	0	0.004	0.016	25.216	0.227	0.227	0.000	0.000	0.000	0.000
48	D	108	ALA	0	-0.033	-0.019	28.477	0.336	0.336	0.000	0.000	0.000	0.000
49	D	109	MET	0	-0.051	-0.011	28.879	0.267	0.267	0.000	0.000	0.000	0.000
50	D	110	ARG	1	0.811	0.892	27.923	10.409	10.409	0.000	0.000	0.000	0.000
51	D	111	GLN	0	-0.026	-0.013	30.710	0.449	0.449	0.000	0.000	0.000	0.000
52	D	112	ALA	0	-0.030	-0.029	33.142	0.264	0.264	0.000	0.000	0.000	0.000
53	D	113	TRP	0	0.039	0.017	28.988	0.104	0.104	0.000	0.000	0.000	0.000
54	D	114	SER	0	0.048	0.025	33.667	0.163	0.163	0.000	0.000	0.000	0.000
55	D	115	LYS	1	0.845	0.951	35.643	8.446	8.446	0.000	0.000	0.000	0.000
56	D	116	SER	0	0.022	0.010	38.322	0.312	0.312	0.000	0.000	0.000	0.000
57	D	117	GLY	0	0.072	0.032	39.476	-0.126	-0.126	0.000	0.000	0.000	0.000
58	D	118	ARG	1	0.897	0.933	42.097	6.635	6.635	0.000	0.000	0.000	0.000
59	D	119	GLU	-1	-0.885	-0.934	37.525	-7.881	-7.881	0.000	0.000	0.000	0.000
60	D	120	LYS	1	0.870	0.929	34.493	8.547	8.547	0.000	0.000	0.000	0.000
61	D	121	LEU	0	0.002	0.018	38.101	-0.050	-0.050	0.000	0.000	0.000	0.000
62	D	122	ARG	1	0.901	0.933	40.100	7.420	7.420	0.000	0.000	0.000	0.000
63	D	123	LEU	0	-0.036	0.000	34.041	-0.081	-0.081	0.000	0.000	0.000	0.000
64	D	124	ASP	-1	-0.829	-0.915	35.455	-8.531	-8.531	0.000	0.000	0.000	0.000
65	D	125	GLU	-1	-0.942	-0.970	36.820	-7.312	-7.312	0.000	0.000	0.000	0.000
66	D	126	ALA	0	-0.072	-0.023	35.785	0.010	0.010	0.000	0.000	0.000	0.000
67	D	127	GLY	0	0.022	0.015	33.806	-0.183	-0.183	0.000	0.000	0.000	0.000
68	D	128	VAL	0	-0.100	-0.053	30.140	-0.387	-0.387	0.000	0.000	0.000	0.000
69	D	129	THR	0	0.043	0.005	31.008	0.044	0.044	0.000	0.000	0.000	0.000
70	D	130	ASP	-1	-0.799	-0.915	30.148	-9.490	-9.490	0.000	0.000	0.000	0.000
71	D	131	GLU	-1	-0.832	-0.912	27.057	-10.102	-10.102	0.000	0.000	0.000	0.000
72	D	132	VAL	0	-0.007	0.010	25.583	-0.617	-0.617	0.000	0.000	0.000	0.000
73	D	133	LEU	0	-0.004	0.002	25.470	-0.462	-0.462	0.000	0.000	0.000	0.000
74	D	134	ASP	-1	-0.749	-0.870	24.877	-11.408	-11.408	0.000	0.000	0.000	0.000
75	D	135	ALA	0	-0.014	-0.002	21.530	-0.667	-0.667	0.000	0.000	0.000	0.000
76	D	136	ALA	0	0.008	0.003	20.662	-0.752	-0.752	0.000	0.000	0.000	0.000
77	D	137	MET	0	-0.041	-0.018	21.467	-0.504	-0.504	0.000	0.000	0.000	0.000
78	D	138	GLN	0	-0.038	-0.037	18.244	-0.734	-0.734	0.000	0.000	0.000	0.000
79	D	139	ALA	0	0.013	0.014	16.620	-0.918	-0.918	0.000	0.000	0.000	0.000
80	D	140	PHE	0	0.013	0.001	16.864	-0.782	-0.782	0.000	0.000	0.000	0.000
81	D	141	ILE	0	-0.002	-0.016	18.497	-0.361	-0.361	0.000	0.000	0.000	0.000
82	D	142	LEU	0	-0.017	-0.004	12.922	-0.697	-0.697	0.000	0.000	0.000	0.000
83	D	143	GLU	-1	-0.777	-0.839	12.619	-23.059	-23.059	0.000	0.000	0.000	0.000
84	D	144	VAL	0	-0.023	-0.007	14.594	-0.589	-0.589	0.000	0.000	0.000	0.000
85	D	145	ILE	0	0.001	-0.007	14.390	-0.331	-0.331	0.000	0.000	0.000	0.000
86	D	146	ALA	0	0.000	-0.007	10.281	-0.862	-0.862	0.000	0.000	0.000	0.000
87	D	147	LYS	1	0.820	0.894	9.257	22.459	22.459	0.000	0.000	0.000	0.000
88	D	148	HIS	0	-0.087	-0.029	12.927	-0.105	-0.105	0.000	0.000	0.000	0.000
89	D	149	GLY	0	0.049	0.027	13.552	1.259	1.259	0.000	0.000	0.000	0.000
90	D	150	GLU	-1	-0.855	-0.916	10.251	-25.919	-25.919	0.000	0.000	0.000	0.000
91	D	151	PRO	0	-0.023	0.000	6.032	0.511	0.511	0.000	0.000	0.000	0.000
92	D	152	ALA	0	0.020	0.013	7.928	-0.479	-0.479	0.000	0.000	0.000	0.000
93	D	153	ARG	1	0.796	0.885	8.152	23.333	23.333	0.000	0.000	0.000	0.000
94	D	154	VAL	0	-0.031	-0.010	8.893	1.278	1.278	0.000	0.000	0.000	0.000
95	D	155	LEU	0	0.024	0.020	10.402	-0.070	-0.070	0.000	0.000	0.000	0.000
96	D	157	ASN	0	0.022	0.003	17.087	0.238	0.238	0.000	0.000	0.000	0.000
97	D	158	LYS	1	0.807	0.896	19.836	12.688	12.688	0.000	0.000	0.000	0.000
98	D	159	ASP	-1	-0.709	-0.809	23.239	-12.766	-12.766	0.000	0.000	0.000	0.000
99	D	160	PRO	0	-0.026	-0.006	25.643	0.145	0.145	0.000	0.000	0.000	0.000
100	D	161	PHE	0	0.034	-0.006	28.913	0.184	0.184	0.000	0.000	0.000	0.000
101	D	162	THR	0	0.012	0.005	24.524	0.252	0.252	0.000	0.000	0.000	0.000
102	D	163	LEU	0	0.053	0.032	26.836	0.094	0.094	0.000	0.000	0.000	0.000
103	D	164	LYS	1	0.889	0.954	29.466	9.100	9.100	0.000	0.000	0.000	0.000
104	D	165	SER	0	-0.010	0.003	28.277	0.349	0.349	0.000	0.000	0.000	0.000
105	D	166	SER	0	0.025	0.014	27.079	-0.223	-0.223	0.000	0.000	0.000	0.000
106	D	167	VAL	0	0.009	0.007	27.234	-0.387	-0.387	0.000	0.000	0.000	0.000
107	D	168	TYR	0	-0.115	-0.079	26.274	-0.187	-0.187	0.000	0.000	0.000	0.000
108	D	169	LEU	0	0.005	-0.010	23.220	-0.251	-0.251	0.000	0.000	0.000	0.000
109	D	170	SER	0	0.012	0.013	22.936	-0.703	-0.703	0.000	0.000	0.000	0.000
110	D	171	ARG	1	0.953	0.984	24.212	9.930	9.930	0.000	0.000	0.000	0.000
111	D	172	LEU	0	-0.041	0.003	21.476	-0.295	-0.295	0.000	0.000	0.000	0.000
112	D	173	PHE	0	0.006	0.003	17.480	-0.682	-0.682	0.000	0.000	0.000	0.000
113	D	174	PRO	0	0.038	0.035	19.271	0.033	0.033	0.000	0.000	0.000	0.000
114	D	175	ASN	0	-0.008	-0.005	16.819	1.219	1.219	0.000	0.000	0.000	0.000
115	D	176	SER	0	-0.078	-0.041	19.327	-0.268	-0.268	0.000	0.000	0.000	0.000
116	D	177	LYS	1	0.895	0.969	20.404	14.587	14.587	0.000	0.000	0.000	0.000
117	D	178	PHE	0	-0.012	-0.019	22.648	-0.281	-0.281	0.000	0.000	0.000	0.000
118	D	179	LEU	0	0.020	0.007	23.142	0.284	0.284	0.000	0.000	0.000	0.000
119	D	180	LEU	0	-0.012	-0.006	26.585	-0.035	-0.035	0.000	0.000	0.000	0.000
120	D	181	MET	0	-0.047	-0.014	28.604	0.091	0.091	0.000	0.000	0.000	0.000
121	D	182	VAL	0	-0.012	-0.003	31.189	0.204	0.204	0.000	0.000	0.000	0.000
122	D	183	ARG	1	0.868	0.942	34.948	8.518	8.518	0.000	0.000	0.000	0.000
123	D	184	ASP	-1	-0.706	-0.808	37.040	-7.231	-7.231	0.000	0.000	0.000	0.000
124	D	185	GLY	0	0.054	0.012	40.509	-0.096	-0.096	0.000	0.000	0.000	0.000
125	D	186	ARG	1	0.791	0.872	41.855	6.899	6.899	0.000	0.000	0.000	0.000
126	D	187	ALA	0	0.022	0.008	40.165	0.026	0.026	0.000	0.000	0.000	0.000
127	D	188	SER	0	-0.063	-0.035	38.211	-0.206	-0.206	0.000	0.000	0.000	0.000
128	D	189	VAL	0	-0.003	-0.014	39.428	-0.092	-0.092	0.000	0.000	0.000	0.000
129	D	190	HIS	0	0.050	0.040	42.367	-0.129	-0.129	0.000	0.000	0.000	0.000
130	D	191	SER	0	-0.036	0.006	38.025	-0.102	-0.102	0.000	0.000	0.000	0.000
131	D	192	MET	0	-0.036	-0.012	38.332	-0.073	-0.073	0.000	0.000	0.000	0.000
132	D	193	ILE	0	0.037	0.033	40.202	-0.010	-0.010	0.000	0.000	0.000	0.000
133	D	194	THR	0	-0.047	-0.038	42.938	-0.009	-0.009	0.000	0.000	0.000	0.000
134	D	195	ARG	1	0.879	0.951	37.050	8.606	8.606	0.000	0.000	0.000	0.000
135	D	196	LYS	1	0.990	1.003	40.317	6.811	6.811	0.000	0.000	0.000	0.000
136	D	197	VAL	0	-0.063	-0.027	35.510	-0.214	-0.214	0.000	0.000	0.000	0.000
137	D	198	THR	0	0.050	0.024	38.484	0.005	0.005	0.000	0.000	0.000	0.000
138	D	199	ILE	0	-0.008	-0.006	35.980	-0.323	-0.323	0.000	0.000	0.000	0.000
139	D	200	ALA	0	-0.003	-0.015	36.540	0.225	0.225	0.000	0.000	0.000	0.000
140	D	201	GLY	0	0.033	0.030	38.444	0.005	0.005	0.000	0.000	0.000	0.000
141	D	202	PHE	0	-0.040	-0.027	38.959	0.078	0.078	0.000	0.000	0.000	0.000
142	D	203	ASP	-1	-0.811	-0.919	42.965	-6.631	-6.631	0.000	0.000	0.000	0.000
143	D	204	LEU	0	-0.043	-0.039	41.762	0.029	0.029	0.000	0.000	0.000	0.000
144	D	205	SER	0	0.002	0.009	45.891	0.057	0.057	0.000	0.000	0.000	0.000
145	D	206	SER	0	0.009	0.019	48.681	0.131	0.131	0.000	0.000	0.000	0.000
146	D	207	TYR	0	0.089	0.017	46.535	-0.188	-0.188	0.000	0.000	0.000	0.000
147	D	208	ARG	1	0.833	0.897	47.824	5.796	5.796	0.000	0.000	0.000	0.000
148	D	209	ASP	-1	-0.785	-0.852	45.931	-7.039	-7.039	0.000	0.000	0.000	0.000
149	D	210	CYS	0	-0.005	-0.006	43.662	-0.199	-0.199	0.000	0.000	0.000	0.000
150	D	211	LEU	0	-0.006	-0.006	43.465	-0.215	-0.215	0.000	0.000	0.000	0.000
151	D	212	THR	0	0.037	0.010	45.032	-0.060	-0.060	0.000	0.000	0.000	0.000
152	D	213	LYS	1	0.787	0.869	41.907	7.041	7.041	0.000	0.000	0.000	0.000
153	D	214	TRP	0	-0.002	0.008	38.583	-0.134	-0.134	0.000	0.000	0.000	0.000
154	D	215	ASN	0	0.061	0.032	40.615	-0.162	-0.162	0.000	0.000	0.000	0.000
155	D	216	LYS	1	0.858	0.906	41.943	7.401	7.401	0.000	0.000	0.000	0.000
156	D	217	ALA	0	-0.064	-0.032	37.275	-0.147	-0.147	0.000	0.000	0.000	0.000
157	D	218	ILE	0	0.030	0.001	36.623	-0.255	-0.255	0.000	0.000	0.000	0.000
158	D	219	GLU	-1	-0.795	-0.878	38.062	-7.607	-7.607	0.000	0.000	0.000	0.000
159	D	220	VAL	0	-0.030	-0.013	35.789	-0.105	-0.105	0.000	0.000	0.000	0.000
160	D	221	MET	0	-0.064	-0.022	32.368	-0.163	-0.163	0.000	0.000	0.000	0.000
161	D	222	TYR	0	0.063	0.023	34.008	-0.334	-0.334	0.000	0.000	0.000	0.000
162	D	223	ALA	0	0.006	0.007	36.138	-0.075	-0.075	0.000	0.000	0.000	0.000
163	D	224	GLN	0	0.030	0.012	31.725	-0.366	-0.366	0.000	0.000	0.000	0.000
164	D	225	CYS	0	-0.075	-0.035	26.145	-0.675	-0.675	0.000	0.000	0.000	0.000
165	D	226	MET	0	-0.051	-0.032	32.632	-0.082	-0.082	0.000	0.000	0.000	0.000
166	D	227	GLU	-1	-0.938	-0.963	33.959	-8.918	-8.918	0.000	0.000	0.000	0.000
167	D	228	VAL	0	-0.068	-0.034	28.063	-0.158	-0.158	0.000	0.000	0.000	0.000
168	D	229	GLY	0	0.060	0.046	30.290	-0.155	-0.155	0.000	0.000	0.000	0.000
169	D	230	LYS	1	0.950	0.942	30.438	8.670	8.670	0.000	0.000	0.000	0.000
170	D	231	GLU	-1	-0.921	-0.938	26.894	-11.398	-11.398	0.000	0.000	0.000	0.000
171	D	232	LYS	1	0.854	0.914	23.313	12.270	12.270	0.000	0.000	0.000	0.000
172	D	234	LEU	0	0.029	0.024	27.317	0.354	0.354	0.000	0.000	0.000	0.000
173	D	235	PRO	0	-0.004	-0.012	29.614	-0.166	-0.166	0.000	0.000	0.000	0.000
174	D	236	VAL	0	-0.009	-0.003	27.703	0.065	0.065	0.000	0.000	0.000	0.000
175	D	237	TYR	0	-0.006	-0.012	31.176	-0.045	-0.045	0.000	0.000	0.000	0.000
176	D	238	TYR	0	-0.003	-0.007	32.294	-0.008	-0.008	0.000	0.000	0.000	0.000
177	D	239	GLU	-1	-0.744	-0.878	33.821	-8.640	-8.640	0.000	0.000	0.000	0.000
178	D	240	GLN	0	-0.001	-0.007	35.239	0.003	0.003	0.000	0.000	0.000	0.000
179	D	241	LEU	0	-0.035	-0.011	28.129	-0.076	-0.076	0.000	0.000	0.000	0.000
180	D	242	VAL	0	-0.014	-0.022	32.307	-0.093	-0.093	0.000	0.000	0.000	0.000
181	D	243	LEU	0	-0.009	0.007	33.940	0.045	0.045	0.000	0.000	0.000	0.000
182	D	244	HIS	1	0.844	0.916	34.406	8.613	8.613	0.000	0.000	0.000	0.000
183	D	245	PRO	0	0.056	0.053	29.397	-0.252	-0.252	0.000	0.000	0.000	0.000
184	D	246	ARG	1	0.908	0.936	27.829	10.595	10.595	0.000	0.000	0.000	0.000
185	D	247	ARG	1	0.946	0.970	29.282	9.111	9.111	0.000	0.000	0.000	0.000
186	D	248	SER	0	0.008	-0.015	30.164	-0.091	-0.091	0.000	0.000	0.000	0.000
187	D	249	LEU	0	0.047	0.004	23.588	-0.176	-0.176	0.000	0.000	0.000	0.000
188	D	250	LYS	1	0.883	0.966	25.040	11.298	11.298	0.000	0.000	0.000	0.000
189	D	251	LEU	0	-0.005	0.007	26.172	-0.179	-0.179	0.000	0.000	0.000	0.000
190	D	252	ILE	0	0.007	0.004	23.291	-0.099	-0.099	0.000	0.000	0.000	0.000
191	D	253	LEU	0	-0.009	-0.015	19.627	-0.316	-0.316	0.000	0.000	0.000	0.000
192	D	254	ASP	-1	-0.944	-0.956	22.132	-12.331	-12.331	0.000	0.000	0.000	0.000
193	D	255	PHE	0	0.022	0.007	24.287	-0.360	-0.360	0.000	0.000	0.000	0.000
194	D	256	LEU	0	-0.075	-0.050	19.921	-0.196	-0.196	0.000	0.000	0.000	0.000
195	D	257	GLY	0	-0.011	0.019	20.305	-0.579	-0.579	0.000	0.000	0.000	0.000
196	D	258	ILE	0	-0.077	-0.043	16.188	-1.079	-1.079	0.000	0.000	0.000	0.000
197	D	259	ALA	0	0.060	0.040	17.451	0.996	0.996	0.000	0.000	0.000	0.000
198	D	260	TRP	0	0.010	-0.015	19.159	-0.023	-0.023	0.000	0.000	0.000	0.000
199	D	261	SER	0	0.059	0.026	18.050	-0.128	-0.128	0.000	0.000	0.000	0.000
200	D	262	ASP	-1	-0.812	-0.918	20.392	-11.606	-11.606	0.000	0.000	0.000	0.000
201	D	263	ALA	0	0.045	0.029	19.110	0.512	0.512	0.000	0.000	0.000	0.000
202	D	264	VAL	0	0.021	0.018	20.557	0.273	0.273	0.000	0.000	0.000	0.000
203	D	265	LEU	0	-0.107	-0.062	22.312	0.447	0.447	0.000	0.000	0.000	0.000
204	D	266	HIS	1	0.857	0.940	23.421	12.600	12.600	0.000	0.000	0.000	0.000
205	D	267	HIS	0	0.062	0.024	22.314	-0.145	-0.145	0.000	0.000	0.000	0.000
206	D	268	GLU	-1	-0.847	-0.940	23.114	-11.866	-11.866	0.000	0.000	0.000	0.000
207	D	269	ASP	-1	-0.849	-0.924	23.652	-12.068	-12.068	0.000	0.000	0.000	0.000
208	D	270	LEU	0	-0.050	-0.029	17.780	-0.380	-0.380	0.000	0.000	0.000	0.000
209	D	271	ILE	0	-0.016	0.007	19.472	-0.754	-0.754	0.000	0.000	0.000	0.000
210	D	272	GLY	0	-0.042	-0.020	19.974	0.313	0.313	0.000	0.000	0.000	0.000
211	D	273	LYS	1	0.843	0.928	17.481	14.142	14.142	0.000	0.000	0.000	0.000
212	D	274	PRO	0	0.018	-0.004	12.397	-0.115	-0.115	0.000	0.000	0.000	0.000
213	D	275	GLY	0	-0.031	-0.010	11.741	-0.048	-0.048	0.000	0.000	0.000	0.000
214	D	276	GLY	0	0.011	0.029	12.338	0.442	0.442	0.000	0.000	0.000	0.000
215	D	277	VAL	0	-0.052	-0.033	16.120	-0.178	-0.178	0.000	0.000	0.000	0.000
216	D	278	SER	0	0.003	-0.003	17.397	0.431	0.431	0.000	0.000	0.000	0.000
217	D	279	LEU	0	0.011	-0.005	19.303	0.481	0.481	0.000	0.000	0.000	0.000
218	D	280	SER	0	0.083	0.050	23.048	0.252	0.252	0.000	0.000	0.000	0.000
219	D	281	LYS	1	0.974	0.976	25.279	10.973	10.973	0.000	0.000	0.000	0.000
220	D	282	ILE	0	0.008	-0.004	28.322	0.435	0.435	0.000	0.000	0.000	0.000
221	D	283	GLU	-1	-0.822	-0.901	25.052	-12.209	-12.209	0.000	0.000	0.000	0.000
222	D	284	ARG	1	0.858	0.916	29.457	8.876	8.876	0.000	0.000	0.000	0.000
223	D	285	SER	0	-0.047	-0.035	29.478	0.472	0.472	0.000	0.000	0.000	0.000
224	D	286	THR	0	0.056	0.042	28.399	-0.257	-0.257	0.000	0.000	0.000	0.000
225	D	287	ASP	-1	-0.829	-0.901	29.865	-9.137	-9.137	0.000	0.000	0.000	0.000
226	D	288	GLN	0	-0.085	-0.080	32.182	0.220	0.220	0.000	0.000	0.000	0.000
227	D	289	VAL	0	-0.008	-0.007	25.725	0.031	0.031	0.000	0.000	0.000	0.000
228	D	290	ILE	0	0.012	-0.002	27.389	-0.338	-0.338	0.000	0.000	0.000	0.000
229	D	291	LYS	1	0.895	0.986	28.593	8.924	8.924	0.000	0.000	0.000	0.000
230	D	292	PRO	0	0.037	0.037	29.125	-0.196	-0.196	0.000	0.000	0.000	0.000
231	D	293	VAL	0	-0.008	-0.005	28.795	0.357	0.357	0.000	0.000	0.000	0.000
232	D	294	ASN	0	-0.024	-0.022	31.373	0.427	0.427	0.000	0.000	0.000	0.000
233	D	295	LEU	0	0.048	0.000	35.149	-0.040	-0.040	0.000	0.000	0.000	0.000
234	D	296	GLU	-1	-0.872	-0.932	38.327	-8.027	-8.027	0.000	0.000	0.000	0.000
235	D	297	ALA	0	-0.083	-0.053	36.795	0.182	0.182	0.000	0.000	0.000	0.000
236	D	298	LEU	0	-0.024	0.002	37.566	0.049	0.049	0.000	0.000	0.000	0.000
237	D	299	SER	0	0.080	0.015	40.202	-0.042	-0.042	0.000	0.000	0.000	0.000
238	D	300	LYS	1	0.928	0.981	39.560	8.086	8.086	0.000	0.000	0.000	0.000
239	D	301	TRP	0	0.028	0.019	43.012	0.127	0.127	0.000	0.000	0.000	0.000
240	D	302	THR	0	-0.052	-0.031	45.767	0.158	0.158	0.000	0.000	0.000	0.000
241	D	303	GLY	0	0.035	0.012	48.965	-0.006	-0.006	0.000	0.000	0.000	0.000
242	D	304	HIS	0	-0.046	-0.021	48.088	0.108	0.108	0.000	0.000	0.000	0.000
243	D	305	ILE	0	-0.051	-0.017	47.077	-0.042	-0.042	0.000	0.000	0.000	0.000
244	D	306	PRO	0	0.037	0.020	50.959	0.104	0.104	0.000	0.000	0.000	0.000
245	D	307	GLY	0	0.076	0.034	54.175	-0.036	-0.036	0.000	0.000	0.000	0.000
246	D	308	ASP	-1	-0.821	-0.911	56.376	-5.788	-5.788	0.000	0.000	0.000	0.000
247	D	309	VAL	0	-0.013	-0.014	50.446	-0.041	-0.041	0.000	0.000	0.000	0.000
248	D	310	VAL	0	-0.018	-0.010	52.320	-0.087	-0.087	0.000	0.000	0.000	0.000
249	D	311	ARG	1	0.867	0.915	53.799	5.459	5.459	0.000	0.000	0.000	0.000
250	D	312	ASP	-1	-0.745	-0.834	54.796	-5.649	-5.649	0.000	0.000	0.000	0.000
251	D	313	MET	0	-0.015	0.020	49.086	-0.169	-0.169	0.000	0.000	0.000	0.000
252	D	314	ALA	0	-0.019	-0.017	50.306	-0.147	-0.147	0.000	0.000	0.000	0.000
253	D	315	GLN	0	-0.017	-0.013	51.844	-0.013	-0.013	0.000	0.000	0.000	0.000
254	D	316	ILE	0	-0.054	-0.019	48.526	-0.063	-0.063	0.000	0.000	0.000	0.000
255	D	317	ALA	0	-0.028	-0.020	45.909	-0.163	-0.163	0.000	0.000	0.000	0.000
256	D	318	PRO	0	0.048	0.033	47.228	-0.072	-0.072	0.000	0.000	0.000	0.000
257	D	319	MET	0	-0.043	-0.023	40.708	0.001	0.001	0.000	0.000	0.000	0.000
258	D	320	LEU	0	-0.063	-0.027	43.357	-0.156	-0.156	0.000	0.000	0.000	0.000
259	D	321	ALA	0	0.064	0.033	44.459	-0.091	-0.091	0.000	0.000	0.000	0.000
260	D	322	GLN	0	-0.031	-0.013	44.267	-0.026	-0.026	0.000	0.000	0.000	0.000
261	D	323	LEU	0	-0.047	-0.008	38.437	-0.162	-0.162	0.000	0.000	0.000	0.000
262	D	324	GLY	0	0.042	0.031	41.072	-0.183	-0.183	0.000	0.000	0.000	0.000
263	D	325	TYR	0	-0.103	-0.075	38.111	0.035	0.035	0.000	0.000	0.000	0.000
264	D	326	ASP	-1	-0.783	-0.899	44.740	-6.245	-6.245	0.000	0.000	0.000	0.000
265	D	327	PRO	0	-0.005	-0.012	48.395	-0.067	-0.067	0.000	0.000	0.000	0.000
266	D	328	TYR	0	0.031	-0.007	49.750	0.029	0.029	0.000	0.000	0.000	0.000
267	D	329	ALA	0	0.006	0.032	49.704	0.085	0.085	0.000	0.000	0.000	0.000
268	D	330	ASN	0	-0.055	-0.033	49.703	-0.208	-0.208	0.000	0.000	0.000	0.000
269	D	331	PRO	0	-0.009	0.005	46.186	0.079	0.079	0.000	0.000	0.000	0.000
270	D	332	PRO	0	0.021	-0.006	45.353	0.102	0.102	0.000	0.000	0.000	0.000
271	D	333	ASN	0	0.007	0.003	46.297	-0.184	-0.184	0.000	0.000	0.000	0.000
272	D	334	TYR	0	-0.016	-0.039	41.078	-0.057	-0.057	0.000	0.000	0.000	0.000
273	D	335	GLY	0	0.031	0.025	41.729	-0.179	-0.179	0.000	0.000	0.000	0.000
274	D	336	ASN	0	-0.007	-0.006	42.769	0.049	0.049	0.000	0.000	0.000	0.000
275	D	337	PRO	0	-0.010	-0.008	38.869	-0.166	-0.166	0.000	0.000	0.000	0.000
276	D	338	ASP	-1	-0.796	-0.889	34.476	-8.933	-8.933	0.000	0.000	0.000	0.000
277	D	339	PRO	0	0.015	-0.017	37.478	-0.083	-0.083	0.000	0.000	0.000	0.000
278	D	340	PHE	0	0.001	0.020	29.283	0.080	0.080	0.000	0.000	0.000	0.000
279	D	341	VAL	0	0.039	0.029	33.758	-0.063	-0.063	0.000	0.000	0.000	0.000
280	D	342	ILE	0	-0.002	0.024	35.591	0.070	0.070	0.000	0.000	0.000	0.000
281	D	343	ASN	0	0.018	-0.003	36.710	0.234	0.234	0.000	0.000	0.000	0.000
282	D	344	ASN	0	0.008	0.005	31.462	-0.006	-0.006	0.000	0.000	0.000	0.000
283	D	345	THR	0	-0.011	-0.034	35.009	-0.027	-0.027	0.000	0.000	0.000	0.000
284	D	346	GLN	0	-0.051	-0.029	37.900	0.141	0.141	0.000	0.000	0.000	0.000
285	D	347	ARG	1	0.872	0.952	30.854	9.829	9.829	0.000	0.000	0.000	0.000
286	D	348	VAL	0	0.000	-0.005	34.622	0.022	0.022	0.000	0.000	0.000	0.000
287	D	349	LEU	0	-0.063	-0.038	37.007	0.098	0.098	0.000	0.000	0.000	0.000
288	D	350	LYS	1	0.891	0.955	39.498	7.893	7.893	0.000	0.000	0.000	0.000
289	D	351	GLY	0	-0.045	-0.005	38.090	0.142	0.142	0.000	0.000	0.000	0.000
290	D	352	ASP	-2	-1.862	-1.927	33.080	-18.402	-18.402	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:61:VAL)