FMO DATABASE

FMODB ID: 7K29K

Calculation Name: 1VKP-A-Xray547

Preferred Name:

Target Type:

Ligand Name: 3[n-morpholino]propane sulfonic acid | 1,2-ethanediol

Ligand 3-letter code: MPO | EDO

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1VKP

Chain ID: A

ChEMBL ID:

UniProt ID: Q8GWW7

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	372
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6592823.378236
FMO2-HF: Nuclear repulsion	6444873.563967
FMO2-HF: Total energy	-147949.814269
FMO2-MP2: Total energy	-148380.004293

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:5:ARG)

Summations of interaction energy for fragment #1(A:5:ARG)

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.
-441.558	-431.042	8.956	-7.295	-12.176	-0.079

Interaction energy analysis for fragmet #1(A:5:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.710 / q_NPA : 1.842

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	7	SER	0	-0.029	-0.013	3.555	-3.166	-1.155	-0.001	-0.906	-1.103	-0.003
152	A	156	GLN	0	0.015	0.014	3.985	4.539	4.875	-0.001	-0.052	-0.284	0.000
153	A	157	HIS	0	-0.008	-0.020	2.557	-44.205	-39.433	3.529	-3.247	-5.053	-0.035
154	A	158	SER	0	-0.052	-0.035	2.012	-15.079	-13.739	4.775	-2.283	-3.831	-0.033
155	A	159	MET	0	-0.007	0.008	3.593	8.852	9.142	0.007	-0.054	-0.244	-0.001
194	A	198	GLU	-1	-0.836	-0.905	4.631	-86.790	-86.735	-0.001	-0.007	-0.047	0.000
198	A	202	TYR	0	-0.031	-0.037	2.780	-12.030	-10.318	0.648	-0.746	-1.614	-0.007
4	A	8	PRO	0	0.017	0.005	5.438	4.407	4.407	0.000	0.000	0.000	0.000
5	A	9	ALA	0	0.049	0.032	8.542	4.296	4.296	0.000	0.000	0.000	0.000
6	A	10	GLU	-1	-0.929	-0.957	6.335	-77.983	-77.983	0.000	0.000	0.000	0.000
7	A	11	HIS	0	-0.076	-0.050	6.700	8.819	8.819	0.000	0.000	0.000	0.000
8	A	12	GLY	0	-0.009	-0.009	11.180	3.246	3.246	0.000	0.000	0.000	0.000
9	A	13	TYR	0	-0.070	-0.064	10.945	3.053	3.053	0.000	0.000	0.000	0.000
10	A	14	TYR	-1	-0.917	-0.964	13.254	-31.875	-31.875	0.000	0.000	0.000	0.000
11	A	15	MET	0	-0.013	-0.001	15.099	-0.751	-0.751	0.000	0.000	0.000	0.000
12	A	16	PRO	0	-0.015	0.016	16.530	1.118	1.118	0.000	0.000	0.000	0.000
13	A	17	ALA	0	0.043	0.012	20.192	-0.415	-0.415	0.000	0.000	0.000	0.000
14	A	18	GLU	-1	-0.792	-0.896	22.937	-25.151	-25.151	0.000	0.000	0.000	0.000
15	A	19	TRP	0	-0.012	-0.003	24.219	0.602	0.602	0.000	0.000	0.000	0.000
16	A	20	ASP	-1	-0.875	-0.922	24.022	-23.931	-23.931	0.000	0.000	0.000	0.000
17	A	21	SER	0	-0.046	-0.029	26.005	0.004	0.004	0.000	0.000	0.000	0.000
18	A	22	HIS	1	0.784	0.864	24.466	22.432	22.432	0.000	0.000	0.000	0.000
19	A	23	ALA	0	-0.016	-0.005	23.521	0.909	0.909	0.000	0.000	0.000	0.000
20	A	24	GLN	0	-0.065	-0.030	22.903	1.678	1.678	0.000	0.000	0.000	0.000
21	A	25	THR	0	0.002	0.007	24.138	-0.953	-0.953	0.000	0.000	0.000	0.000
22	A	26	TRP	0	-0.044	-0.038	21.311	0.608	0.608	0.000	0.000	0.000	0.000
23	A	27	ILE	0	0.019	0.004	23.731	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	28	GLY	0	0.033	0.037	24.479	-0.178	-0.178	0.000	0.000	0.000	0.000
25	A	29	TRP	0	0.001	-0.026	25.025	0.759	0.759	0.000	0.000	0.000	0.000
26	A	30	PRO	0	-0.038	0.008	27.695	-0.370	-0.370	0.000	0.000	0.000	0.000
27	A	31	GLU	-1	-0.796	-0.893	28.878	-19.266	-19.266	0.000	0.000	0.000	0.000
28	A	32	ARG	1	0.769	0.866	24.176	22.506	22.506	0.000	0.000	0.000	0.000
29	A	33	GLN	0	0.030	0.001	29.983	-0.126	-0.126	0.000	0.000	0.000	0.000
30	A	34	ASP	-1	-0.728	-0.822	29.133	-19.480	-19.480	0.000	0.000	0.000	0.000
31	A	35	ASN	0	-0.018	-0.007	27.001	0.388	0.388	0.000	0.000	0.000	0.000
32	A	36	TRP	0	-0.062	-0.061	27.428	0.627	0.627	0.000	0.000	0.000	0.000
33	A	37	ARG	1	0.854	0.897	32.773	15.441	15.441	0.000	0.000	0.000	0.000
34	A	38	HIS	0	-0.033	-0.033	36.591	-0.222	-0.222	0.000	0.000	0.000	0.000
35	A	39	ASN	0	-0.011	-0.019	35.880	-0.085	-0.085	0.000	0.000	0.000	0.000
36	A	40	ALA	0	0.078	0.053	32.730	-0.161	-0.161	0.000	0.000	0.000	0.000
37	A	41	LEU	0	-0.021	-0.003	34.675	-0.028	-0.028	0.000	0.000	0.000	0.000
38	A	42	PRO	0	-0.073	-0.040	37.264	0.139	0.139	0.000	0.000	0.000	0.000
39	A	43	ALA	0	0.069	0.044	32.518	0.019	0.019	0.000	0.000	0.000	0.000
40	A	44	GLN	0	0.017	0.007	32.884	0.234	0.234	0.000	0.000	0.000	0.000
41	A	45	ARG	1	0.963	0.987	34.401	14.938	14.938	0.000	0.000	0.000	0.000
42	A	46	VAL	0	-0.002	0.016	34.035	0.080	0.080	0.000	0.000	0.000	0.000
43	A	47	PHE	0	0.042	0.013	26.992	-0.101	-0.101	0.000	0.000	0.000	0.000
44	A	48	ALA	0	0.019	-0.001	32.334	-0.213	-0.213	0.000	0.000	0.000	0.000
45	A	49	GLY	0	-0.050	-0.018	34.786	0.218	0.218	0.000	0.000	0.000	0.000
46	A	50	VAL	0	0.030	0.010	30.059	0.109	0.109	0.000	0.000	0.000	0.000
47	A	51	ALA	0	0.035	0.017	31.433	-0.148	-0.148	0.000	0.000	0.000	0.000
48	A	52	LYS	1	0.921	0.956	32.418	16.089	16.089	0.000	0.000	0.000	0.000
49	A	53	ALA	0	-0.018	0.008	34.890	0.292	0.292	0.000	0.000	0.000	0.000
50	A	54	ILE	0	0.033	0.011	28.916	0.129	0.129	0.000	0.000	0.000	0.000
51	A	55	SER	0	-0.017	-0.015	32.681	0.152	0.152	0.000	0.000	0.000	0.000
52	A	56	LYS	1	0.830	0.923	34.148	16.488	16.488	0.000	0.000	0.000	0.000
53	A	57	PHE	0	-0.045	-0.001	32.652	0.372	0.372	0.000	0.000	0.000	0.000
54	A	58	GLU	-1	-0.773	-0.863	27.211	-22.519	-22.519	0.000	0.000	0.000	0.000
55	A	59	PRO	0	0.011	0.008	28.544	0.323	0.323	0.000	0.000	0.000	0.000
56	A	60	VAL	0	0.017	0.011	28.094	-0.652	-0.652	0.000	0.000	0.000	0.000
57	A	61	THR	0	-0.023	-0.001	24.947	0.646	0.646	0.000	0.000	0.000	0.000
58	A	62	VAL	0	0.005	0.005	26.019	-0.501	-0.501	0.000	0.000	0.000	0.000
59	A	63	CYS	0	-0.052	-0.019	21.937	0.219	0.219	0.000	0.000	0.000	0.000
60	A	64	ALA	0	0.043	0.008	25.523	0.232	0.232	0.000	0.000	0.000	0.000
61	A	65	SER	0	-0.011	-0.031	26.454	-0.279	-0.279	0.000	0.000	0.000	0.000
62	A	66	PRO	0	0.019	-0.009	26.322	0.538	0.538	0.000	0.000	0.000	0.000
63	A	67	ALA	0	-0.042	0.001	29.481	0.604	0.604	0.000	0.000	0.000	0.000
64	A	68	GLN	0	0.009	0.005	30.303	0.887	0.887	0.000	0.000	0.000	0.000
65	A	69	TRP	0	-0.021	-0.004	29.556	0.685	0.685	0.000	0.000	0.000	0.000
66	A	70	GLU	-1	-0.857	-0.946	31.962	-15.660	-15.660	0.000	0.000	0.000	0.000
67	A	71	ASN	0	-0.077	-0.028	34.931	0.801	0.801	0.000	0.000	0.000	0.000
68	A	72	ALA	0	0.051	0.022	31.936	0.287	0.287	0.000	0.000	0.000	0.000
69	A	73	ARG	1	0.789	0.877	33.909	17.636	17.636	0.000	0.000	0.000	0.000
70	A	74	LYS	1	0.848	0.934	35.463	15.737	15.737	0.000	0.000	0.000	0.000
71	A	75	GLN	0	-0.071	-0.041	36.540	0.377	0.377	0.000	0.000	0.000	0.000
72	A	76	LEU	0	-0.044	-0.008	32.204	0.159	0.159	0.000	0.000	0.000	0.000
73	A	77	PRO	0	-0.017	-0.003	36.441	0.107	0.107	0.000	0.000	0.000	0.000
74	A	78	GLU	-1	-0.868	-0.948	36.177	-17.208	-17.208	0.000	0.000	0.000	0.000
75	A	79	ASP	-1	-0.942	-0.961	35.611	-17.129	-17.129	0.000	0.000	0.000	0.000
76	A	80	ILE	0	-0.025	-0.001	31.196	-0.589	-0.589	0.000	0.000	0.000	0.000
77	A	81	ARG	1	0.813	0.892	23.988	24.074	24.074	0.000	0.000	0.000	0.000
78	A	82	VAL	0	0.030	0.013	29.340	-0.525	-0.525	0.000	0.000	0.000	0.000
79	A	83	VAL	0	-0.020	-0.008	24.428	0.175	0.175	0.000	0.000	0.000	0.000
80	A	84	GLU	-1	-0.891	-0.952	26.714	-21.049	-21.049	0.000	0.000	0.000	0.000
81	A	85	MET	0	-0.059	-0.037	20.296	-1.365	-1.365	0.000	0.000	0.000	0.000
82	A	86	SER	0	-0.039	-0.017	21.674	0.230	0.230	0.000	0.000	0.000	0.000
83	A	87	MET	0	-0.028	-0.001	20.592	-1.323	-1.323	0.000	0.000	0.000	0.000
84	A	88	ASN	0	-0.007	-0.011	20.071	-0.130	-0.130	0.000	0.000	0.000	0.000
85	A	89	ASP	-1	-0.712	-0.833	21.897	-20.992	-20.992	0.000	0.000	0.000	0.000
86	A	90	SER	0	-0.070	-0.022	22.289	-1.186	-1.186	0.000	0.000	0.000	0.000
87	A	91	TRP	0	-0.007	-0.001	21.099	0.166	0.166	0.000	0.000	0.000	0.000
88	A	92	PHE	0	0.035	-0.017	19.863	-1.436	-1.436	0.000	0.000	0.000	0.000
89	A	93	ARG	1	0.772	0.910	19.191	26.334	26.334	0.000	0.000	0.000	0.000
90	A	94	ASP	-1	-0.775	-0.877	16.694	-31.475	-31.475	0.000	0.000	0.000	0.000
91	A	95	SER	0	0.039	0.025	15.110	-1.859	-1.859	0.000	0.000	0.000	0.000
92	A	96	GLY	0	-0.004	0.009	15.153	-1.295	-1.295	0.000	0.000	0.000	0.000
93	A	97	PRO	0	-0.037	-0.003	13.112	-0.988	-0.988	0.000	0.000	0.000	0.000
94	A	98	THR	0	0.035	0.020	12.588	1.750	1.750	0.000	0.000	0.000	0.000
95	A	99	PHE	0	0.014	-0.008	12.805	-3.016	-3.016	0.000	0.000	0.000	0.000
96	A	100	ILE	0	-0.023	-0.004	10.207	0.568	0.568	0.000	0.000	0.000	0.000
97	A	101	VAL	0	0.004	-0.001	14.706	0.190	0.190	0.000	0.000	0.000	0.000
98	A	102	ARG	0	0.011	0.028	11.834	-2.182	-2.182	0.000	0.000	0.000	0.000
99	A	103	LYS	0	0.034	0.021	17.328	1.585	1.585	0.000	0.000	0.000	0.000
100	A	104	ARG	1	0.962	0.970	20.651	21.879	21.879	0.000	0.000	0.000	0.000
101	A	105	PRO	0	-0.036	-0.038	20.852	0.312	0.312	0.000	0.000	0.000	0.000
102	A	106	VAL	0	0.011	0.049	15.492	0.012	0.012	0.000	0.000	0.000	0.000
103	A	107	LYS	1	0.815	0.904	17.391	29.836	29.836	0.000	0.000	0.000	0.000
104	A	108	LEU	0	0.066	0.049	13.327	-1.581	-1.581	0.000	0.000	0.000	0.000
105	A	109	SER	0	-0.029	-0.020	16.831	1.719	1.719	0.000	0.000	0.000	0.000
106	A	110	SER	0	0.039	0.005	17.568	-1.023	-1.023	0.000	0.000	0.000	0.000
107	A	111	LEU	0	-0.039	-0.002	14.918	0.724	0.724	0.000	0.000	0.000	0.000
108	A	112	ASN	0	-0.058	-0.050	12.409	-3.811	-3.811	0.000	0.000	0.000	0.000
109	A	113	ARG	1	0.811	0.900	14.804	32.545	32.545	0.000	0.000	0.000	0.000
110	A	114	ASN	0	0.063	0.028	15.421	-3.476	-3.476	0.000	0.000	0.000	0.000
111	A	115	ILE	0	-0.004	0.003	16.526	0.624	0.624	0.000	0.000	0.000	0.000
112	A	116	ALA	0	-0.002	-0.004	11.132	-0.964	-0.964	0.000	0.000	0.000	0.000
113	A	117	GLY	0	0.033	0.014	11.754	2.640	2.640	0.000	0.000	0.000	0.000
114	A	118	ILE	0	-0.067	-0.023	7.406	-5.190	-5.190	0.000	0.000	0.000	0.000
115	A	119	ASP	-1	-0.814	-0.910	7.620	-47.437	-47.437	0.000	0.000	0.000	0.000
116	A	120	TRP	0	0.047	0.000	6.852	-12.305	-12.305	0.000	0.000	0.000	0.000
117	A	121	ASN	0	-0.035	-0.016	6.548	5.269	5.269	0.000	0.000	0.000	0.000
118	A	122	PHE	0	0.028	0.008	8.382	1.832	1.832	0.000	0.000	0.000	0.000
119	A	123	ASN	0	-0.014	-0.030	12.200	0.279	0.279	0.000	0.000	0.000	0.000
120	A	124	ALA	0	0.060	0.034	15.020	1.423	1.423	0.000	0.000	0.000	0.000
121	A	125	TRP	0	-0.062	-0.052	16.979	1.340	1.340	0.000	0.000	0.000	0.000
122	A	126	GLY	0	0.047	0.035	17.093	0.968	0.968	0.000	0.000	0.000	0.000
123	A	127	GLY	0	-0.028	-0.015	17.322	-0.124	-0.124	0.000	0.000	0.000	0.000
124	A	128	ALA	0	-0.025	-0.034	17.951	1.123	1.123	0.000	0.000	0.000	0.000
125	A	129	ASN	0	-0.076	-0.039	20.710	1.327	1.327	0.000	0.000	0.000	0.000
126	A	130	ASP	-1	-0.902	-0.944	20.672	-23.426	-23.426	0.000	0.000	0.000	0.000
127	A	131	GLY	0	0.071	0.066	20.543	-0.488	-0.488	0.000	0.000	0.000	0.000
128	A	132	CYS	0	-0.041	-0.021	21.412	0.958	0.958	0.000	0.000	0.000	0.000
129	A	133	TYR	0	-0.014	-0.048	20.224	1.218	1.218	0.000	0.000	0.000	0.000
130	A	134	ASN	0	-0.052	-0.020	21.735	-1.576	-1.576	0.000	0.000	0.000	0.000
131	A	135	ASP	-1	-0.846	-0.899	20.232	-27.452	-27.452	0.000	0.000	0.000	0.000
132	A	136	TRP	0	0.004	0.005	14.223	0.686	0.686	0.000	0.000	0.000	0.000
133	A	137	SER	0	-0.052	-0.052	16.393	-2.275	-2.275	0.000	0.000	0.000	0.000
134	A	138	HIS	0	-0.059	-0.036	16.578	-1.896	-1.896	0.000	0.000	0.000	0.000
135	A	139	ASP	-1	-0.734	-0.850	16.720	-29.277	-29.277	0.000	0.000	0.000	0.000
136	A	140	LEU	0	-0.012	0.001	10.754	-1.586	-1.586	0.000	0.000	0.000	0.000
137	A	141	LEU	0	-0.094	-0.060	12.330	-2.580	-2.580	0.000	0.000	0.000	0.000
138	A	142	VAL	0	0.007	0.014	14.854	0.078	0.078	0.000	0.000	0.000	0.000
139	A	143	SER	0	0.042	0.015	12.031	0.186	0.186	0.000	0.000	0.000	0.000
140	A	144	ARG	1	0.937	0.959	10.986	43.973	43.973	0.000	0.000	0.000	0.000
141	A	145	LYS	1	0.884	0.957	13.123	30.411	30.411	0.000	0.000	0.000	0.000
142	A	146	ILE	0	0.028	0.019	16.720	1.077	1.077	0.000	0.000	0.000	0.000
143	A	147	LEU	0	-0.010	0.003	11.714	0.771	0.771	0.000	0.000	0.000	0.000
144	A	148	ALA	0	-0.026	-0.009	15.620	0.583	0.583	0.000	0.000	0.000	0.000
145	A	149	LEU	0	-0.058	-0.014	17.099	1.207	1.207	0.000	0.000	0.000	0.000
146	A	150	GLU	-1	-0.743	-0.872	18.704	-25.242	-25.242	0.000	0.000	0.000	0.000
147	A	151	ARG	1	0.883	0.943	17.800	27.228	27.228	0.000	0.000	0.000	0.000
148	A	152	ILE	0	-0.007	0.017	14.165	0.387	0.387	0.000	0.000	0.000	0.000
149	A	153	PRO	0	0.001	0.007	11.315	-1.226	-1.226	0.000	0.000	0.000	0.000
150	A	154	ARG	1	0.804	0.881	7.673	60.067	60.067	0.000	0.000	0.000	0.000
151	A	155	PHE	0	0.017	0.017	5.260	-5.446	-5.446	0.000	0.000	0.000	0.000
156	A	160	ILE	0	-0.039	-0.016	5.954	-1.050	-1.050	0.000	0.000	0.000	0.000
157	A	161	LEU	0	-0.010	0.005	9.440	1.043	1.043	0.000	0.000	0.000	0.000
158	A	162	GLU	-1	-0.741	-0.839	11.391	-33.884	-33.884	0.000	0.000	0.000	0.000
159	A	163	GLY	0	0.047	0.042	14.711	0.131	0.131	0.000	0.000	0.000	0.000
160	A	164	GLY	0	0.036	0.012	16.506	0.999	0.999	0.000	0.000	0.000	0.000
161	A	165	SER	0	-0.108	-0.082	15.346	0.798	0.798	0.000	0.000	0.000	0.000
162	A	166	ILE	0	-0.020	-0.021	13.646	-0.313	-0.313	0.000	0.000	0.000	0.000
163	A	167	HIS	0	0.033	0.015	17.318	1.256	1.256	0.000	0.000	0.000	0.000
164	A	168	VAL	0	0.000	-0.010	17.124	-0.571	-0.571	0.000	0.000	0.000	0.000
165	A	169	ASP	-1	-0.782	-0.872	20.270	-25.175	-25.175	0.000	0.000	0.000	0.000
166	A	170	GLY	0	0.015	0.015	21.126	0.926	0.926	0.000	0.000	0.000	0.000
167	A	171	GLU	-1	-0.822	-0.912	22.116	-21.861	-21.861	0.000	0.000	0.000	0.000
168	A	172	GLY	0	0.071	0.041	19.479	0.469	0.469	0.000	0.000	0.000	0.000
169	A	173	THR	0	-0.067	-0.055	19.628	-0.803	-0.803	0.000	0.000	0.000	0.000
170	A	174	CYS	0	-0.042	-0.010	15.473	-0.353	-0.353	0.000	0.000	0.000	0.000
171	A	175	LEU	0	-0.011	-0.003	18.973	1.053	1.053	0.000	0.000	0.000	0.000
172	A	176	VAL	0	0.029	0.000	16.122	-0.863	-0.863	0.000	0.000	0.000	0.000
173	A	177	THR	0	0.019	-0.010	19.396	0.769	0.769	0.000	0.000	0.000	0.000
174	A	178	GLU	-1	-0.892	-0.945	19.022	-26.265	-26.265	0.000	0.000	0.000	0.000
175	A	179	GLU	-1	-0.812	-0.895	19.660	-22.837	-22.837	0.000	0.000	0.000	0.000
176	A	180	CYS	0	0.002	0.029	16.895	-0.218	-0.218	0.000	0.000	0.000	0.000
177	A	181	LEU	0	-0.010	-0.016	13.534	-1.308	-1.308	0.000	0.000	0.000	0.000
178	A	182	LEU	0	-0.056	-0.025	14.502	-1.881	-1.881	0.000	0.000	0.000	0.000
179	A	183	ASN	0	0.016	0.023	16.871	0.981	0.981	0.000	0.000	0.000	0.000
180	A	184	LYS	1	0.937	0.959	15.998	22.988	22.988	0.000	0.000	0.000	0.000
181	A	185	ASN	0	-0.075	-0.041	16.721	-2.052	-2.052	0.000	0.000	0.000	0.000
182	A	186	ARG	1	0.783	0.860	12.941	30.149	30.149	0.000	0.000	0.000	0.000
183	A	187	ASN	0	0.000	-0.019	9.202	-5.681	-5.681	0.000	0.000	0.000	0.000
184	A	188	PRO	0	0.011	0.008	11.781	0.220	0.220	0.000	0.000	0.000	0.000
185	A	189	HIS	0	-0.062	-0.028	11.144	1.716	1.716	0.000	0.000	0.000	0.000
186	A	190	MET	0	-0.053	-0.018	7.324	-3.552	-3.552	0.000	0.000	0.000	0.000
187	A	191	SER	0	-0.018	-0.035	11.743	1.394	1.394	0.000	0.000	0.000	0.000
188	A	192	LYS	1	0.916	0.955	12.970	25.088	25.088	0.000	0.000	0.000	0.000
189	A	193	GLU	-1	-0.818	-0.896	14.152	-33.038	-33.038	0.000	0.000	0.000	0.000
190	A	194	GLN	0	-0.020	-0.006	9.538	-1.375	-1.375	0.000	0.000	0.000	0.000
191	A	195	ILE	0	0.023	0.012	9.406	-4.506	-4.506	0.000	0.000	0.000	0.000
192	A	196	GLU	-1	-0.856	-0.913	10.726	-33.537	-33.537	0.000	0.000	0.000	0.000
193	A	197	GLU	-1	-0.890	-0.946	9.581	-47.720	-47.720	0.000	0.000	0.000	0.000
195	A	199	LEU	0	0.039	0.014	7.687	-2.408	-2.408	0.000	0.000	0.000	0.000
196	A	200	LYS	1	0.864	0.941	10.531	39.283	39.283	0.000	0.000	0.000	0.000
197	A	201	LYS	1	0.800	0.889	6.244	69.727	69.727	0.000	0.000	0.000	0.000
199	A	203	LEU	0	0.031	0.008	8.978	1.524	1.524	0.000	0.000	0.000	0.000
200	A	204	GLY	0	0.063	0.039	12.389	2.765	2.765	0.000	0.000	0.000	0.000
201	A	205	VAL	0	-0.077	-0.003	14.294	2.430	2.430	0.000	0.000	0.000	0.000
202	A	206	GLN	0	-0.060	-0.058	15.560	-0.143	-0.143	0.000	0.000	0.000	0.000
203	A	207	SER	0	-0.031	-0.015	18.146	-0.105	-0.105	0.000	0.000	0.000	0.000
204	A	208	PHE	0	0.054	0.010	13.771	-0.692	-0.692	0.000	0.000	0.000	0.000
205	A	209	ILE	0	-0.023	-0.005	19.582	1.059	1.059	0.000	0.000	0.000	0.000
206	A	210	TRP	0	-0.009	-0.043	15.434	-0.368	-0.368	0.000	0.000	0.000	0.000
207	A	211	LEU	0	0.011	0.009	21.983	1.185	1.185	0.000	0.000	0.000	0.000
208	A	212	PRO	0	0.022	0.010	23.191	-0.909	-0.909	0.000	0.000	0.000	0.000
209	A	213	ARG	1	0.763	0.837	24.181	18.538	18.538	0.000	0.000	0.000	0.000
210	A	214	GLY	0	0.019	0.014	25.226	-0.107	-0.107	0.000	0.000	0.000	0.000
211	A	215	LEU	0	-0.016	-0.006	25.927	0.774	0.774	0.000	0.000	0.000	0.000
212	A	216	TYR	0	-0.010	-0.016	28.738	-0.167	-0.167	0.000	0.000	0.000	0.000
213	A	217	GLY	0	0.027	0.007	30.437	0.422	0.422	0.000	0.000	0.000	0.000
214	A	218	ASP	-1	-0.853	-0.914	25.248	-21.743	-21.743	0.000	0.000	0.000	0.000
215	A	219	GLU	-1	-0.946	-0.975	25.160	-21.623	-21.623	0.000	0.000	0.000	0.000
216	A	220	ASP	-1	-0.830	-0.916	24.752	-21.167	-21.167	0.000	0.000	0.000	0.000
217	A	221	THR	0	-0.012	-0.025	20.991	-1.077	-1.077	0.000	0.000	0.000	0.000
218	A	222	ASN	0	-0.004	0.029	20.618	-2.432	-2.432	0.000	0.000	0.000	0.000
219	A	223	GLY	0	0.040	0.028	21.776	-0.650	-0.650	0.000	0.000	0.000	0.000
220	A	224	HIS	1	0.827	0.894	18.298	27.429	27.429	0.000	0.000	0.000	0.000
221	A	225	ILE	0	0.006	0.015	19.838	1.173	1.173	0.000	0.000	0.000	0.000
222	A	226	ASP	-1	-0.731	-0.870	22.019	-24.403	-24.403	0.000	0.000	0.000	0.000
223	A	227	ASN	0	-0.064	-0.036	23.827	1.100	1.100	0.000	0.000	0.000	0.000
224	A	228	MET	0	-0.039	0.018	25.854	1.035	1.035	0.000	0.000	0.000	0.000
225	A	229	CYS	0	-0.053	-0.029	26.030	1.076	1.076	0.000	0.000	0.000	0.000
226	A	230	CYS	0	0.033	0.051	25.059	-0.732	-0.732	0.000	0.000	0.000	0.000
227	A	231	PHE	0	0.026	-0.002	21.987	0.916	0.916	0.000	0.000	0.000	0.000
228	A	232	ALA	0	-0.017	-0.009	26.873	-0.040	-0.040	0.000	0.000	0.000	0.000
229	A	233	ARG	1	0.946	0.974	29.469	17.996	17.996	0.000	0.000	0.000	0.000
230	A	234	PRO	0	0.008	0.011	27.142	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	235	GLY	0	0.019	0.019	27.808	0.752	0.752	0.000	0.000	0.000	0.000
232	A	236	VAL	0	-0.070	-0.034	29.606	0.696	0.696	0.000	0.000	0.000	0.000
233	A	237	VAL	0	0.021	0.009	27.253	-0.594	-0.594	0.000	0.000	0.000	0.000
234	A	238	LEU	0	-0.024	0.003	29.760	0.833	0.833	0.000	0.000	0.000	0.000
235	A	239	LEU	0	-0.009	-0.008	29.768	-0.656	-0.656	0.000	0.000	0.000	0.000
236	A	240	SER	0	0.041	0.022	30.237	0.688	0.688	0.000	0.000	0.000	0.000
237	A	241	TRP	0	-0.064	-0.040	32.718	-0.188	-0.188	0.000	0.000	0.000	0.000
238	A	242	THR	0	0.049	0.011	36.102	0.314	0.314	0.000	0.000	0.000	0.000
239	A	243	ASP	-1	-0.803	-0.872	39.267	-14.613	-14.613	0.000	0.000	0.000	0.000
240	A	244	ASP	-1	-0.869	-0.903	41.836	-13.463	-13.463	0.000	0.000	0.000	0.000
241	A	245	GLU	-1	-0.898	-0.966	41.350	-14.039	-14.039	0.000	0.000	0.000	0.000
242	A	246	THR	0	-0.110	-0.074	42.356	0.025	0.025	0.000	0.000	0.000	0.000
243	A	247	ASP	-1	-0.738	-0.842	37.688	-16.024	-16.024	0.000	0.000	0.000	0.000
244	A	248	PRO	0	0.001	-0.005	35.530	-0.179	-0.179	0.000	0.000	0.000	0.000
245	A	249	GLN	0	0.031	0.007	31.606	-0.729	-0.729	0.000	0.000	0.000	0.000
246	A	250	TYR	0	-0.063	-0.022	34.511	-0.488	-0.488	0.000	0.000	0.000	0.000
247	A	251	GLU	-1	-0.863	-0.922	34.114	-17.133	-17.133	0.000	0.000	0.000	0.000
248	A	252	ARG	1	0.859	0.912	27.268	19.792	19.792	0.000	0.000	0.000	0.000
249	A	253	SER	0	0.006	-0.023	31.312	-0.429	-0.429	0.000	0.000	0.000	0.000
250	A	254	VAL	0	-0.030	-0.011	33.478	-0.168	-0.168	0.000	0.000	0.000	0.000
251	A	255	GLU	-1	-0.834	-0.890	29.301	-19.649	-19.649	0.000	0.000	0.000	0.000
252	A	256	ALA	0	0.034	0.012	29.152	-0.355	-0.355	0.000	0.000	0.000	0.000
253	A	257	LEU	0	0.013	0.003	30.071	-0.213	-0.213	0.000	0.000	0.000	0.000
254	A	258	SER	0	-0.039	0.005	32.738	0.085	0.085	0.000	0.000	0.000	0.000
255	A	259	VAL	0	0.027	0.018	26.248	0.066	0.066	0.000	0.000	0.000	0.000
256	A	260	LEU	0	-0.001	0.005	27.003	-0.215	-0.215	0.000	0.000	0.000	0.000
257	A	261	SER	0	-0.030	-0.033	30.015	0.149	0.149	0.000	0.000	0.000	0.000
258	A	262	ASN	0	-0.128	-0.067	31.223	0.622	0.622	0.000	0.000	0.000	0.000
259	A	263	SER	0	-0.034	-0.016	27.177	-0.692	-0.692	0.000	0.000	0.000	0.000
260	A	264	ILE	0	-0.071	-0.044	27.617	0.733	0.733	0.000	0.000	0.000	0.000
261	A	265	ASP	-1	-0.742	-0.849	25.332	-22.747	-22.747	0.000	0.000	0.000	0.000
262	A	266	ALA	0	-0.024	-0.008	22.190	0.311	0.311	0.000	0.000	0.000	0.000
263	A	267	ARG	1	0.809	0.898	24.144	21.847	21.847	0.000	0.000	0.000	0.000
264	A	268	GLY	0	-0.021	-0.003	27.425	0.776	0.776	0.000	0.000	0.000	0.000
265	A	269	ARG	1	0.720	0.825	27.422	22.321	22.321	0.000	0.000	0.000	0.000
266	A	270	LYS	1	0.954	0.971	29.965	16.497	16.497	0.000	0.000	0.000	0.000
267	A	271	ILE	0	0.010	0.017	27.069	0.144	0.144	0.000	0.000	0.000	0.000
268	A	272	GLN	0	-0.030	-0.002	31.108	0.419	0.419	0.000	0.000	0.000	0.000
269	A	273	VAL	0	0.004	-0.008	31.692	-0.481	-0.481	0.000	0.000	0.000	0.000
270	A	274	ILE	0	-0.032	-0.006	33.679	0.635	0.635	0.000	0.000	0.000	0.000
271	A	275	LYS	1	0.895	0.963	34.394	14.872	14.872	0.000	0.000	0.000	0.000
272	A	276	LEU	0	0.015	0.012	32.847	0.429	0.429	0.000	0.000	0.000	0.000
273	A	277	TYR	0	-0.114	-0.084	35.476	-0.333	-0.333	0.000	0.000	0.000	0.000
274	A	278	ILE	0	0.022	0.020	34.475	-0.119	-0.119	0.000	0.000	0.000	0.000
275	A	279	PRO	0	-0.025	-0.013	36.496	0.456	0.456	0.000	0.000	0.000	0.000
276	A	280	GLU	-1	-0.955	-0.974	39.633	-13.557	-13.557	0.000	0.000	0.000	0.000
277	A	281	PRO	0	-0.044	-0.038	39.351	-0.294	-0.294	0.000	0.000	0.000	0.000
278	A	282	LEU	0	0.009	0.027	37.663	0.285	0.285	0.000	0.000	0.000	0.000
279	A	283	TYR	0	0.024	0.004	38.098	-0.451	-0.451	0.000	0.000	0.000	0.000
280	A	284	MET	0	-0.003	0.026	35.635	0.134	0.134	0.000	0.000	0.000	0.000
281	A	285	THR	0	-0.049	-0.046	39.100	0.407	0.407	0.000	0.000	0.000	0.000
282	A	286	GLU	-1	-0.820	-0.920	41.444	-14.276	-14.276	0.000	0.000	0.000	0.000
283	A	287	GLU	-1	-0.978	-0.960	43.378	-13.437	-13.437	0.000	0.000	0.000	0.000
284	A	288	GLU	-1	-0.796	-0.859	38.645	-15.293	-15.293	0.000	0.000	0.000	0.000
285	A	289	SER	0	0.016	-0.004	38.293	-0.298	-0.298	0.000	0.000	0.000	0.000
286	A	290	SER	0	-0.054	-0.050	39.308	-0.099	-0.099	0.000	0.000	0.000	0.000
287	A	291	GLY	0	-0.027	-0.006	40.444	0.129	0.129	0.000	0.000	0.000	0.000
288	A	292	ILE	0	-0.026	-0.007	34.327	-0.268	-0.268	0.000	0.000	0.000	0.000
289	A	293	THR	0	-0.050	-0.023	34.681	0.508	0.508	0.000	0.000	0.000	0.000
290	A	294	GLN	0	-0.030	-0.032	34.720	-0.365	-0.365	0.000	0.000	0.000	0.000
291	A	295	ASP	-1	-0.865	-0.943	31.748	-17.988	-17.988	0.000	0.000	0.000	0.000
292	A	296	GLY	0	-0.032	-0.004	31.575	0.090	0.090	0.000	0.000	0.000	0.000
293	A	297	GLU	-1	-0.881	-0.937	27.300	-21.232	-21.232	0.000	0.000	0.000	0.000
294	A	298	ALA	0	-0.039	-0.029	26.302	-1.114	-1.114	0.000	0.000	0.000	0.000
295	A	299	ILE	0	-0.023	0.009	25.994	0.635	0.635	0.000	0.000	0.000	0.000
296	A	300	PRO	0	-0.033	-0.024	28.885	0.304	0.304	0.000	0.000	0.000	0.000
297	A	301	ARG	1	0.855	0.935	27.416	19.723	19.723	0.000	0.000	0.000	0.000
298	A	302	LEU	0	0.019	0.010	34.206	0.462	0.462	0.000	0.000	0.000	0.000
299	A	303	ALA	0	0.053	0.033	37.426	-0.149	-0.149	0.000	0.000	0.000	0.000
300	A	304	GLY	0	-0.034	-0.022	40.142	0.033	0.033	0.000	0.000	0.000	0.000
301	A	305	THR	0	-0.027	-0.028	33.498	-0.137	-0.137	0.000	0.000	0.000	0.000
302	A	306	ARG	1	0.800	0.871	34.865	16.337	16.337	0.000	0.000	0.000	0.000
303	A	307	LEU	0	-0.009	-0.007	33.825	-0.472	-0.472	0.000	0.000	0.000	0.000
304	A	308	ALA	0	0.026	0.031	29.533	0.310	0.310	0.000	0.000	0.000	0.000
305	A	309	ALA	0	-0.014	-0.007	30.914	-0.501	-0.501	0.000	0.000	0.000	0.000
306	A	310	SER	0	0.038	-0.001	30.717	0.577	0.577	0.000	0.000	0.000	0.000
307	A	311	TYR	0	-0.041	-0.075	31.922	-0.369	-0.369	0.000	0.000	0.000	0.000
308	A	312	VAL	0	-0.020	-0.017	27.785	-0.063	-0.063	0.000	0.000	0.000	0.000
309	A	313	ASN	0	-0.008	-0.001	25.180	-0.390	-0.390	0.000	0.000	0.000	0.000
310	A	314	PHE	0	-0.018	-0.015	28.593	0.144	0.144	0.000	0.000	0.000	0.000
311	A	315	TYR	0	-0.033	-0.050	24.375	-1.069	-1.069	0.000	0.000	0.000	0.000
312	A	316	ILE	0	-0.040	-0.003	27.628	0.947	0.947	0.000	0.000	0.000	0.000
313	A	317	ALA	0	0.016	0.008	27.765	-0.702	-0.702	0.000	0.000	0.000	0.000
314	A	318	ASN	0	0.005	-0.004	28.778	-0.074	-0.074	0.000	0.000	0.000	0.000
315	A	319	GLY	0	0.036	0.028	31.116	0.574	0.574	0.000	0.000	0.000	0.000
316	A	320	GLY	0	-0.003	-0.009	32.934	0.713	0.713	0.000	0.000	0.000	0.000
317	A	321	ILE	0	-0.028	-0.013	32.011	-0.668	-0.668	0.000	0.000	0.000	0.000
318	A	322	ILE	0	-0.025	-0.005	31.519	0.626	0.626	0.000	0.000	0.000	0.000
319	A	323	ALA	0	0.061	0.022	32.317	-0.614	-0.614	0.000	0.000	0.000	0.000
320	A	324	PRO	0	-0.014	0.001	32.901	0.368	0.368	0.000	0.000	0.000	0.000
321	A	325	GLN	0	-0.076	-0.044	35.382	0.630	0.630	0.000	0.000	0.000	0.000
322	A	326	PHE	0	-0.041	-0.053	33.551	-0.190	-0.190	0.000	0.000	0.000	0.000
323	A	327	GLY	0	0.000	-0.003	39.118	0.089	0.089	0.000	0.000	0.000	0.000
324	A	328	ASP	-1	-0.745	-0.858	41.984	-13.763	-13.763	0.000	0.000	0.000	0.000
325	A	329	PRO	0	-0.021	-0.031	43.739	-0.110	-0.110	0.000	0.000	0.000	0.000
326	A	330	ILE	0	-0.063	-0.020	45.894	0.119	0.119	0.000	0.000	0.000	0.000
327	A	331	ARG	1	0.880	0.931	40.718	14.433	14.433	0.000	0.000	0.000	0.000
328	A	332	ASP	-1	-0.681	-0.798	40.207	-15.486	-15.486	0.000	0.000	0.000	0.000
329	A	333	LYS	1	0.954	0.978	41.366	12.998	12.998	0.000	0.000	0.000	0.000
330	A	334	GLU	-1	-0.798	-0.868	42.097	-14.201	-14.201	0.000	0.000	0.000	0.000
331	A	335	ALA	0	0.030	0.021	37.483	-0.184	-0.184	0.000	0.000	0.000	0.000
332	A	336	ILE	0	0.018	0.014	38.589	-0.318	-0.318	0.000	0.000	0.000	0.000
333	A	337	ARG	1	0.799	0.882	40.270	14.138	14.138	0.000	0.000	0.000	0.000
334	A	338	VAL	0	0.010	0.000	37.150	-0.050	-0.050	0.000	0.000	0.000	0.000
335	A	339	LEU	0	0.012	0.012	33.703	-0.278	-0.278	0.000	0.000	0.000	0.000
336	A	340	SER	0	-0.034	-0.042	37.233	-0.196	-0.196	0.000	0.000	0.000	0.000
337	A	341	ASP	-1	-1.010	-1.001	40.067	-14.811	-14.811	0.000	0.000	0.000	0.000
338	A	342	THR	0	-0.050	-0.036	34.240	-0.147	-0.147	0.000	0.000	0.000	0.000
339	A	343	PHE	0	-0.045	-0.022	30.715	-0.425	-0.425	0.000	0.000	0.000	0.000
340	A	344	PRO	0	0.006	0.007	36.529	0.092	0.092	0.000	0.000	0.000	0.000
341	A	345	HIS	0	-0.066	-0.036	36.473	0.351	0.351	0.000	0.000	0.000	0.000
342	A	346	HIS	0	-0.012	0.001	31.550	0.195	0.195	0.000	0.000	0.000	0.000
343	A	347	SER	0	-0.048	-0.016	36.840	0.461	0.461	0.000	0.000	0.000	0.000
344	A	348	VAL	0	0.019	0.008	37.063	-0.510	-0.510	0.000	0.000	0.000	0.000
345	A	349	VAL	0	-0.031	-0.015	36.782	0.516	0.516	0.000	0.000	0.000	0.000
346	A	350	GLY	0	0.027	0.019	37.136	-0.429	-0.429	0.000	0.000	0.000	0.000
347	A	351	ILE	0	-0.058	-0.029	34.395	0.159	0.159	0.000	0.000	0.000	0.000
348	A	352	GLU	-1	-0.858	-0.951	37.602	-14.791	-14.791	0.000	0.000	0.000	0.000
349	A	353	ASN	0	-0.045	-0.031	38.600	-0.032	-0.032	0.000	0.000	0.000	0.000
350	A	354	ALA	0	0.037	0.031	34.285	-0.244	-0.244	0.000	0.000	0.000	0.000
351	A	355	ARG	1	0.830	0.879	34.275	14.676	14.676	0.000	0.000	0.000	0.000
352	A	356	GLU	-1	-0.796	-0.881	35.143	-15.915	-15.915	0.000	0.000	0.000	0.000
353	A	357	ILE	0	-0.066	-0.020	29.308	-0.257	-0.257	0.000	0.000	0.000	0.000
354	A	358	VAL	0	-0.003	0.001	30.643	-0.390	-0.390	0.000	0.000	0.000	0.000
355	A	359	LEU	0	-0.056	-0.025	31.644	-0.164	-0.164	0.000	0.000	0.000	0.000
356	A	360	ALA	0	0.004	0.016	29.321	0.035	0.035	0.000	0.000	0.000	0.000
357	A	361	GLY	0	0.017	0.010	27.417	-0.683	-0.683	0.000	0.000	0.000	0.000
358	A	362	GLY	0	0.020	0.008	26.296	-0.852	-0.852	0.000	0.000	0.000	0.000
359	A	363	ASN	0	-0.001	-0.020	27.006	1.076	1.076	0.000	0.000	0.000	0.000
360	A	364	ILE	0	0.050	0.010	27.410	-0.688	-0.688	0.000	0.000	0.000	0.000
361	A	365	HIS	1	0.756	0.865	21.858	24.901	24.901	0.000	0.000	0.000	0.000
362	A	366	CYS	0	-0.002	0.018	22.985	-0.743	-0.743	0.000	0.000	0.000	0.000
363	A	367	ILE	0	0.001	0.007	22.921	-0.795	-0.795	0.000	0.000	0.000	0.000
364	A	368	THR	0	-0.032	-0.017	24.392	-0.220	-0.220	0.000	0.000	0.000	0.000
365	A	369	GLN	0	-0.051	-0.024	17.678	-0.702	-0.702	0.000	0.000	0.000	0.000
366	A	370	GLN	0	0.067	0.053	20.522	0.884	0.884	0.000	0.000	0.000	0.000
367	A	371	GLN	0	-0.008	0.006	19.561	-1.600	-1.600	0.000	0.000	0.000	0.000
368	A	372	PRO	0	0.029	0.000	18.904	1.414	1.414	0.000	0.000	0.000	0.000
369	A	373	ALA	0	-0.011	-0.008	21.643	-0.228	-0.228	0.000	0.000	0.000	0.000
370	A	374	GLU	-1	-0.802	-0.894	19.654	-31.273	-31.273	0.000	0.000	0.000	0.000
371	A	375	PRO	0	-0.050	-0.022	20.249	1.400	1.400	0.000	0.000	0.000	0.000
372	A	376	THR	-1	-0.976	-0.980	22.547	-25.713	-25.713	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:ARG)