FMO DATABASE

FMODB ID: KQ483

Calculation Name: 1NXU-A-Xray549

Preferred Name:

Target Type:

Ligand Name: sulfate ion

Ligand 3-letter code: SO4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1NXU

Chain ID: A

ChEMBL ID:

UniProt ID: P37672

Base Structure: X-ray

Registration Date: 2025-10-11

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	332
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5026358.730361
FMO2-HF: Nuclear repulsion	4895734.382258
FMO2-HF: Total energy	-130624.348102
FMO2-MP2: Total energy	-130997.69381

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:1:MET)

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

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.
-243.2	-236.961	30.359	-17.136	-19.461	-0.194

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.796 / q_NPA : 0.890

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	3	VAL	0	0.048	0.031	3.232	2.798	5.901	0.945	-1.193	-2.855	-0.007
4	A	4	THR	0	-0.011	-0.017	5.712	0.694	0.689	-0.001	-0.008	0.014	0.000
320	A	320	THR	0	-0.025	-0.013	3.531	-5.089	-4.792	0.004	-0.074	-0.226	0.000
321	A	321	VAL	0	0.014	0.010	2.863	8.762	10.181	0.101	-0.502	-1.018	-0.001
322	A	322	ASP	-1	-0.727	-0.850	1.817	-86.620	-87.297	8.405	-4.375	-3.353	-0.058
323	A	323	ASP	-1	-0.813	-0.907	1.808	-136.710	-136.661	18.577	-9.971	-8.654	-0.115
324	A	324	SER	0	-0.061	-0.038	3.324	10.893	11.088	0.022	0.076	-0.293	-0.001
326	A	326	TRP	0	0.010	-0.007	2.269	0.473	2.268	2.307	-1.086	-3.016	-0.012
327	A	327	ALA	0	-0.014	-0.010	4.908	4.507	4.570	-0.001	-0.003	-0.060	0.000
5	A	5	PHE	0	0.006	0.005	9.190	-1.090	-1.090	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.835	-0.925	11.708	-19.559	-19.559	0.000	0.000	0.000	0.000
7	A	7	GLN	0	-0.020	-0.011	6.399	-1.729	-1.729	0.000	0.000	0.000	0.000
8	A	8	LEU	0	0.020	0.009	6.804	-0.229	-0.229	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.797	0.914	9.418	15.746	15.746	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.002	-0.006	12.150	1.019	1.019	0.000	0.000	0.000	0.000
11	A	11	ALA	0	-0.025	-0.009	9.348	0.887	0.887	0.000	0.000	0.000	0.000
12	A	12	PHE	0	0.006	-0.010	10.255	0.446	0.446	0.000	0.000	0.000	0.000
13	A	13	ASN	0	0.070	0.019	13.548	1.152	1.152	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.913	0.964	11.988	19.452	19.452	0.000	0.000	0.000	0.000
15	A	15	VAL	0	0.032	0.032	12.801	0.788	0.788	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.010	0.012	15.916	0.772	0.772	0.000	0.000	0.000	0.000
17	A	17	ILE	0	0.007	0.005	18.871	0.629	0.629	0.000	0.000	0.000	0.000
18	A	18	SER	0	-0.099	-0.046	18.256	0.447	0.447	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.731	0.824	16.755	15.820	15.820	0.000	0.000	0.000	0.000
20	A	20	GLY	0	-0.007	0.006	21.963	0.368	0.368	0.000	0.000	0.000	0.000
21	A	21	VAL	0	-0.063	-0.020	21.834	0.372	0.372	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.748	-0.867	24.329	-10.858	-10.858	0.000	0.000	0.000	0.000
23	A	23	SER	0	-0.023	-0.009	24.074	-0.669	-0.669	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.920	-0.964	23.389	-10.695	-10.695	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.039	-0.041	24.056	-0.365	-0.365	0.000	0.000	0.000	0.000
26	A	26	ALA	0	-0.013	-0.005	20.165	-0.511	-0.511	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.839	-0.923	19.446	-14.723	-14.723	0.000	0.000	0.000	0.000
28	A	28	ALA	0	0.042	0.015	19.488	-0.686	-0.686	0.000	0.000	0.000	0.000
29	A	29	CYS	0	-0.044	-0.015	19.807	-0.569	-0.569	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.022	0.009	15.562	-0.909	-0.909	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.775	-0.885	15.337	-16.668	-16.668	0.000	0.000	0.000	0.000
32	A	32	MET	0	-0.057	-0.003	16.681	-0.630	-0.630	0.000	0.000	0.000	0.000
33	A	33	PHE	0	0.032	0.025	13.438	-0.614	-0.614	0.000	0.000	0.000	0.000
34	A	34	ALA	0	-0.002	0.027	12.079	-1.827	-1.827	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.874	0.920	13.059	14.765	14.765	0.000	0.000	0.000	0.000
36	A	36	THR	0	-0.052	-0.029	15.253	-0.417	-0.417	0.000	0.000	0.000	0.000
37	A	37	THR	0	0.014	-0.009	8.740	-0.735	-0.735	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.842	-0.917	11.828	-20.650	-20.650	0.000	0.000	0.000	0.000
39	A	39	SER	0	-0.056	-0.034	12.873	0.648	0.648	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.017	0.007	12.528	0.922	0.922	0.000	0.000	0.000	0.000
41	A	41	VAL	0	-0.065	-0.033	13.567	-0.028	-0.028	0.000	0.000	0.000	0.000
42	A	42	TYR	0	0.046	0.016	8.420	0.818	0.818	0.000	0.000	0.000	0.000
43	A	43	SER	0	-0.011	-0.005	11.513	0.135	0.135	0.000	0.000	0.000	0.000
44	A	44	HIS	0	0.007	-0.003	13.992	0.190	0.190	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.077	0.045	13.342	1.114	1.114	0.000	0.000	0.000	0.000
46	A	46	VAL	0	-0.015	-0.018	7.072	0.355	0.355	0.000	0.000	0.000	0.000
47	A	47	ASN	0	-0.005	-0.017	9.353	-2.370	-2.370	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.896	0.967	11.255	18.567	18.567	0.000	0.000	0.000	0.000
49	A	49	PHE	0	0.045	0.031	11.972	1.001	1.001	0.000	0.000	0.000	0.000
50	A	50	PRO	0	0.027	0.002	11.459	1.072	1.072	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.787	0.882	14.398	14.768	14.768	0.000	0.000	0.000	0.000
52	A	52	PHE	0	0.018	-0.006	17.017	0.958	0.958	0.000	0.000	0.000	0.000
53	A	53	ILE	0	-0.005	-0.001	15.784	0.815	0.815	0.000	0.000	0.000	0.000
54	A	54	GLN	0	0.031	0.021	18.480	0.136	0.136	0.000	0.000	0.000	0.000
55	A	55	GLN	0	-0.042	-0.046	20.337	0.060	0.060	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.054	-0.024	20.859	0.583	0.583	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.844	-0.922	19.885	-14.248	-14.248	0.000	0.000	0.000	0.000
58	A	58	ASN	0	-0.098	-0.047	23.662	0.206	0.206	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.055	0.039	26.261	0.455	0.455	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.856	-0.907	26.033	-11.128	-11.128	0.000	0.000	0.000	0.000
61	A	61	ILE	0	-0.072	-0.031	23.736	0.238	0.238	0.000	0.000	0.000	0.000
62	A	62	ILE	0	0.040	0.019	26.889	-0.052	-0.052	0.000	0.000	0.000	0.000
63	A	63	PRO	0	-0.029	-0.035	25.831	-0.055	-0.055	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.905	-0.955	27.221	-9.717	-9.717	0.000	0.000	0.000	0.000
65	A	65	ALA	0	-0.006	0.024	30.310	0.269	0.269	0.000	0.000	0.000	0.000
66	A	66	GLN	0	-0.001	-0.022	28.967	-0.276	-0.276	0.000	0.000	0.000	0.000
67	A	67	PRO	0	-0.001	0.007	31.190	0.259	0.259	0.000	0.000	0.000	0.000
68	A	68	LYS	1	0.930	0.970	34.096	7.578	7.578	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.865	0.936	37.931	7.261	7.261	0.000	0.000	0.000	0.000
70	A	70	ILE	0	-0.077	-0.034	40.416	0.135	0.135	0.000	0.000	0.000	0.000
71	A	71	THR	0	0.028	0.001	42.963	0.205	0.205	0.000	0.000	0.000	0.000
72	A	72	SER	0	-0.060	-0.037	43.451	-0.136	-0.136	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.006	-0.009	45.480	0.195	0.195	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.013	0.017	46.980	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.050	0.029	43.949	-0.119	-0.119	0.000	0.000	0.000	0.000
76	A	76	ILE	0	-0.009	0.001	42.248	-0.229	-0.229	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.743	-0.836	40.087	-7.447	-7.447	0.000	0.000	0.000	0.000
78	A	78	GLN	0	-0.004	0.013	40.052	-0.114	-0.114	0.000	0.000	0.000	0.000
79	A	79	TRP	0	-0.001	-0.033	36.444	0.110	0.110	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.763	-0.872	36.840	-8.421	-8.421	0.000	0.000	0.000	0.000
81	A	81	ALA	0	0.042	0.012	31.270	-0.040	-0.040	0.000	0.000	0.000	0.000
82	A	82	GLN	0	-0.099	-0.034	32.490	0.002	0.002	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.879	0.933	30.561	9.812	9.812	0.000	0.000	0.000	0.000
84	A	84	SER	0	0.029	0.010	29.241	-0.256	-0.256	0.000	0.000	0.000	0.000
85	A	85	ILE	0	0.024	0.010	22.893	-0.299	-0.299	0.000	0.000	0.000	0.000
86	A	86	GLY	0	0.057	0.043	24.645	0.226	0.226	0.000	0.000	0.000	0.000
87	A	87	ASN	0	0.017	-0.002	19.160	0.783	0.783	0.000	0.000	0.000	0.000
88	A	88	LEU	0	0.034	-0.004	22.891	0.360	0.360	0.000	0.000	0.000	0.000
89	A	89	THR	0	-0.035	-0.009	25.098	0.582	0.582	0.000	0.000	0.000	0.000
90	A	90	ALA	0	0.019	0.005	25.780	0.318	0.318	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.867	0.934	24.731	11.564	11.564	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.937	0.973	27.218	10.789	10.789	0.000	0.000	0.000	0.000
93	A	93	MET	0	-0.027	-0.004	30.557	0.409	0.409	0.000	0.000	0.000	0.000
94	A	94	MET	0	-0.025	0.008	29.425	0.341	0.341	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.840	-0.919	29.744	-10.213	-10.213	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.834	0.895	32.432	8.113	8.113	0.000	0.000	0.000	0.000
97	A	97	ALA	0	0.009	-0.001	34.367	0.269	0.269	0.000	0.000	0.000	0.000
98	A	98	ILE	0	-0.024	-0.021	31.539	0.190	0.190	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.902	-0.940	36.027	-8.138	-8.138	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.064	-0.012	38.527	0.217	0.217	0.000	0.000	0.000	0.000
101	A	101	ALA	0	0.016	0.003	38.605	0.213	0.213	0.000	0.000	0.000	0.000
102	A	102	ALA	0	-0.022	0.002	39.992	0.122	0.122	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.957	-0.968	41.680	-6.940	-6.940	0.000	0.000	0.000	0.000
104	A	104	HIS	0	-0.094	-0.060	43.956	0.331	0.331	0.000	0.000	0.000	0.000
105	A	105	GLY	0	0.000	0.021	43.625	0.092	0.092	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.059	-0.047	40.438	-0.187	-0.187	0.000	0.000	0.000	0.000
107	A	107	GLY	0	0.025	0.025	39.693	0.181	0.181	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.037	-0.028	38.071	-0.215	-0.215	0.000	0.000	0.000	0.000
109	A	109	VAL	0	0.007	0.002	35.351	0.205	0.205	0.000	0.000	0.000	0.000
110	A	110	ALA	0	0.002	0.001	35.871	-0.249	-0.249	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.055	-0.024	31.289	0.136	0.136	0.000	0.000	0.000	0.000
112	A	112	ARG	1	0.909	0.954	34.956	7.643	7.643	0.000	0.000	0.000	0.000
113	A	113	ASN	0	-0.009	-0.022	34.128	-0.110	-0.110	0.000	0.000	0.000	0.000
114	A	114	ALA	0	-0.007	-0.005	29.430	-0.131	-0.131	0.000	0.000	0.000	0.000
115	A	115	ASN	0	0.010	-0.009	25.474	-0.060	-0.060	0.000	0.000	0.000	0.000
116	A	116	HIS	0	0.036	0.017	21.602	-0.302	-0.302	0.000	0.000	0.000	0.000
117	A	117	TRP	0	0.003	0.013	23.134	-0.178	-0.178	0.000	0.000	0.000	0.000
118	A	118	MET	0	-0.033	0.001	17.358	-0.381	-0.381	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.898	0.966	18.223	15.944	15.944	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.090	0.050	20.324	0.319	0.319	0.000	0.000	0.000	0.000
121	A	121	GLY	0	0.041	-0.014	22.995	0.456	0.456	0.000	0.000	0.000	0.000
122	A	122	SER	0	-0.057	-0.052	21.148	-0.144	-0.144	0.000	0.000	0.000	0.000
123	A	123	TYR	0	-0.008	-0.015	22.749	0.314	0.314	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.059	0.020	26.788	0.408	0.408	0.000	0.000	0.000	0.000
125	A	125	TRP	0	-0.027	-0.031	23.348	0.174	0.174	0.000	0.000	0.000	0.000
126	A	126	GLN	0	-0.066	-0.040	26.151	-0.109	-0.109	0.000	0.000	0.000	0.000
127	A	127	ALA	0	0.042	0.012	27.593	0.341	0.341	0.000	0.000	0.000	0.000
128	A	128	ALA	0	0.014	0.014	28.920	0.290	0.290	0.000	0.000	0.000	0.000
129	A	129	GLU	-1	-0.915	-0.981	25.158	-11.848	-11.848	0.000	0.000	0.000	0.000
130	A	130	LYS	1	0.836	0.931	29.713	10.394	10.394	0.000	0.000	0.000	0.000
131	A	131	GLY	0	0.025	0.020	33.261	0.297	0.297	0.000	0.000	0.000	0.000
132	A	132	TYR	0	0.008	-0.006	34.216	0.284	0.284	0.000	0.000	0.000	0.000
133	A	133	ILE	0	-0.040	-0.021	33.677	-0.307	-0.307	0.000	0.000	0.000	0.000
134	A	134	GLY	0	0.024	0.020	31.522	0.187	0.187	0.000	0.000	0.000	0.000
135	A	135	ILE	0	-0.045	-0.033	31.711	-0.213	-0.213	0.000	0.000	0.000	0.000
136	A	136	CYS	0	-0.008	0.005	28.589	0.030	0.030	0.000	0.000	0.000	0.000
137	A	137	TRP	0	-0.002	-0.022	29.679	-0.230	-0.230	0.000	0.000	0.000	0.000
138	A	138	THR	0	0.004	0.007	26.635	0.215	0.215	0.000	0.000	0.000	0.000
139	A	139	ASN	0	-0.043	-0.015	30.052	-0.289	-0.289	0.000	0.000	0.000	0.000
140	A	140	SER	0	-0.006	-0.011	27.442	-0.317	-0.317	0.000	0.000	0.000	0.000
141	A	141	ILE	0	0.084	0.046	27.439	0.387	0.387	0.000	0.000	0.000	0.000
142	A	142	ALA	0	0.013	0.013	29.641	-0.203	-0.203	0.000	0.000	0.000	0.000
143	A	143	VAL	0	-0.072	-0.035	25.994	-0.225	-0.225	0.000	0.000	0.000	0.000
144	A	144	MET	0	0.001	0.022	27.800	-0.474	-0.474	0.000	0.000	0.000	0.000
145	A	145	PRO	0	-0.008	0.018	30.286	0.297	0.297	0.000	0.000	0.000	0.000
146	A	146	PRO	0	0.020	0.009	33.518	-0.088	-0.088	0.000	0.000	0.000	0.000
147	A	147	TRP	0	0.022	-0.020	33.982	-0.069	-0.069	0.000	0.000	0.000	0.000
148	A	148	GLY	0	-0.013	0.002	37.051	0.234	0.234	0.000	0.000	0.000	0.000
149	A	149	ALA	0	-0.034	-0.004	37.273	0.180	0.180	0.000	0.000	0.000	0.000
150	A	150	LYS	1	0.861	0.904	34.981	8.352	8.352	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.835	-0.888	33.993	-8.711	-8.711	0.000	0.000	0.000	0.000
152	A	152	CYS	0	-0.065	-0.027	30.367	-0.054	-0.054	0.000	0.000	0.000	0.000
153	A	153	ARG	1	0.856	0.893	32.971	8.447	8.447	0.000	0.000	0.000	0.000
154	A	154	ILE	0	0.013	0.018	32.663	0.210	0.210	0.000	0.000	0.000	0.000
155	A	155	GLY	0	0.130	0.072	30.181	-0.274	-0.274	0.000	0.000	0.000	0.000
156	A	156	THR	0	-0.026	-0.022	24.782	0.201	0.201	0.000	0.000	0.000	0.000
157	A	157	ASN	0	-0.024	-0.006	27.836	-0.334	-0.334	0.000	0.000	0.000	0.000
158	A	158	PRO	0	0.005	0.002	24.583	0.172	0.172	0.000	0.000	0.000	0.000
159	A	159	LEU	0	0.011	0.016	27.262	0.202	0.202	0.000	0.000	0.000	0.000
160	A	160	ILE	0	-0.072	-0.027	25.695	-0.342	-0.342	0.000	0.000	0.000	0.000
161	A	161	VAL	0	-0.004	-0.005	28.554	0.444	0.444	0.000	0.000	0.000	0.000
162	A	162	ALA	0	-0.007	0.004	28.572	-0.369	-0.369	0.000	0.000	0.000	0.000
163	A	163	ILE	0	0.010	0.000	30.153	0.390	0.390	0.000	0.000	0.000	0.000
164	A	164	PRO	0	0.038	0.029	31.027	-0.366	-0.366	0.000	0.000	0.000	0.000
165	A	165	SER	0	-0.045	-0.029	30.441	0.296	0.296	0.000	0.000	0.000	0.000
166	A	166	THR	0	0.003	0.012	30.116	-0.336	-0.336	0.000	0.000	0.000	0.000
167	A	167	PRO	0	-0.008	-0.028	25.819	0.155	0.155	0.000	0.000	0.000	0.000
168	A	168	ILE	0	0.058	0.061	26.358	0.309	0.309	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.038	-0.013	26.655	-0.469	-0.469	0.000	0.000	0.000	0.000
170	A	170	MET	0	-0.068	-0.021	23.380	0.406	0.406	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.032	-0.007	25.533	-0.437	-0.437	0.000	0.000	0.000	0.000
172	A	172	ASP	-1	-0.819	-0.931	21.836	-13.857	-13.857	0.000	0.000	0.000	0.000
173	A	173	MET	0	-0.023	0.000	23.191	-0.425	-0.425	0.000	0.000	0.000	0.000
174	A	174	SER	0	-0.007	-0.021	23.635	0.319	0.319	0.000	0.000	0.000	0.000
175	A	175	MET	0	0.001	0.005	25.642	0.343	0.343	0.000	0.000	0.000	0.000
176	A	176	SER	0	0.018	-0.011	24.462	0.377	0.377	0.000	0.000	0.000	0.000
177	A	177	MET	0	-0.051	-0.030	25.308	-0.115	-0.115	0.000	0.000	0.000	0.000
178	A	178	PHE	0	0.038	0.022	20.252	-0.553	-0.553	0.000	0.000	0.000	0.000
179	A	179	SER	0	0.046	0.049	19.736	0.175	0.175	0.000	0.000	0.000	0.000
180	A	180	TYR	0	0.085	0.012	19.747	-0.811	-0.811	0.000	0.000	0.000	0.000
181	A	181	GLY	0	0.041	0.018	16.124	-0.735	-0.735	0.000	0.000	0.000	0.000
182	A	182	MET	0	-0.051	-0.026	14.936	-1.724	-1.724	0.000	0.000	0.000	0.000
183	A	183	LEU	0	0.008	0.023	16.598	-0.382	-0.382	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.833	-0.904	12.463	-23.363	-23.363	0.000	0.000	0.000	0.000
185	A	185	VAL	0	-0.007	-0.016	11.174	-1.616	-1.616	0.000	0.000	0.000	0.000
186	A	186	ASN	0	-0.066	-0.032	11.780	-1.847	-1.847	0.000	0.000	0.000	0.000
187	A	187	ARG	1	0.812	0.871	13.440	20.580	20.580	0.000	0.000	0.000	0.000
188	A	188	LEU	0	-0.057	-0.023	8.558	0.048	0.048	0.000	0.000	0.000	0.000
189	A	189	ALA	0	-0.060	-0.026	9.554	-2.159	-2.159	0.000	0.000	0.000	0.000
190	A	190	GLY	0	0.000	0.013	10.616	1.132	1.132	0.000	0.000	0.000	0.000
191	A	191	ARG	1	0.861	0.924	12.164	24.034	24.034	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.048	0.020	16.337	0.199	0.199	0.000	0.000	0.000	0.000
193	A	193	LEU	0	-0.035	-0.010	18.866	-0.579	-0.579	0.000	0.000	0.000	0.000
194	A	194	PRO	0	0.004	0.006	20.180	0.507	0.507	0.000	0.000	0.000	0.000
195	A	195	VAL	0	-0.008	-0.015	22.982	0.680	0.680	0.000	0.000	0.000	0.000
196	A	196	ASP	-1	-0.848	-0.940	24.725	-11.468	-11.468	0.000	0.000	0.000	0.000
197	A	197	GLY	0	0.004	-0.011	24.101	-0.035	-0.035	0.000	0.000	0.000	0.000
198	A	198	GLY	0	0.005	-0.009	25.107	-0.088	-0.088	0.000	0.000	0.000	0.000
199	A	199	PHE	0	-0.045	-0.009	27.639	0.181	0.181	0.000	0.000	0.000	0.000
200	A	200	ASP	-1	-0.800	-0.891	28.732	-10.485	-10.485	0.000	0.000	0.000	0.000
201	A	201	ASP	-1	-0.860	-0.922	30.005	-10.621	-10.621	0.000	0.000	0.000	0.000
202	A	202	GLU	-1	-0.896	-0.954	32.191	-8.924	-8.924	0.000	0.000	0.000	0.000
203	A	203	GLY	0	0.015	0.026	34.028	0.336	0.336	0.000	0.000	0.000	0.000
204	A	204	ASN	0	-0.039	-0.010	33.224	0.284	0.284	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.031	-0.019	30.515	-0.239	-0.239	0.000	0.000	0.000	0.000
206	A	206	THR	0	0.042	0.014	26.009	-0.136	-0.136	0.000	0.000	0.000	0.000
207	A	207	LYS	1	0.879	0.933	23.529	11.857	11.857	0.000	0.000	0.000	0.000
208	A	208	GLU	-1	-0.863	-0.927	21.694	-13.837	-13.837	0.000	0.000	0.000	0.000
209	A	209	PRO	0	-0.040	-0.021	17.388	0.362	0.362	0.000	0.000	0.000	0.000
210	A	210	GLY	0	0.059	0.029	19.796	0.397	0.397	0.000	0.000	0.000	0.000
211	A	211	VAL	0	0.002	0.010	20.680	0.403	0.403	0.000	0.000	0.000	0.000
212	A	212	ILE	0	-0.004	0.015	23.002	0.408	0.408	0.000	0.000	0.000	0.000
213	A	213	GLU	-1	-0.860	-0.921	17.685	-17.856	-17.856	0.000	0.000	0.000	0.000
214	A	214	LYS	1	0.827	0.917	22.435	11.500	11.500	0.000	0.000	0.000	0.000
215	A	215	ASN	0	-0.043	-0.046	24.931	0.166	0.166	0.000	0.000	0.000	0.000
216	A	216	ARG	1	0.948	0.974	25.660	11.781	11.781	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.886	0.954	27.319	9.850	9.850	0.000	0.000	0.000	0.000
218	A	218	ILE	0	-0.023	-0.012	23.265	0.030	0.030	0.000	0.000	0.000	0.000
219	A	219	LEU	0	0.000	0.000	27.103	0.535	0.535	0.000	0.000	0.000	0.000
220	A	220	PRO	0	-0.004	-0.010	28.208	-0.321	-0.321	0.000	0.000	0.000	0.000
221	A	221	MET	0	0.009	0.001	28.597	0.049	0.049	0.000	0.000	0.000	0.000
222	A	222	GLY	0	0.003	-0.011	30.162	0.322	0.322	0.000	0.000	0.000	0.000
223	A	223	TYR	0	-0.006	-0.004	32.846	0.435	0.435	0.000	0.000	0.000	0.000
224	A	224	TRP	0	0.053	0.012	34.661	-0.127	-0.127	0.000	0.000	0.000	0.000
225	A	225	LYS	1	0.909	0.967	35.387	8.514	8.514	0.000	0.000	0.000	0.000
226	A	226	GLY	0	0.068	0.049	32.348	0.071	0.071	0.000	0.000	0.000	0.000
227	A	227	SER	0	0.019	0.008	33.288	-0.045	-0.045	0.000	0.000	0.000	0.000
228	A	228	GLY	0	-0.020	-0.009	35.083	0.076	0.076	0.000	0.000	0.000	0.000
229	A	229	MET	0	0.007	-0.002	33.982	0.143	0.143	0.000	0.000	0.000	0.000
230	A	230	SER	0	-0.014	-0.024	31.833	0.076	0.076	0.000	0.000	0.000	0.000
231	A	231	ILE	0	0.029	0.024	33.962	0.021	0.021	0.000	0.000	0.000	0.000
232	A	232	VAL	0	0.020	0.001	37.437	0.115	0.115	0.000	0.000	0.000	0.000
233	A	233	LEU	0	-0.016	-0.001	32.177	0.099	0.099	0.000	0.000	0.000	0.000
234	A	234	ASP	-1	-0.748	-0.878	35.271	-8.899	-8.899	0.000	0.000	0.000	0.000
235	A	235	MET	0	-0.038	0.002	36.316	0.165	0.165	0.000	0.000	0.000	0.000
236	A	236	ILE	0	0.008	0.002	38.494	0.141	0.141	0.000	0.000	0.000	0.000
237	A	237	ALA	0	0.001	0.006	35.107	0.090	0.090	0.000	0.000	0.000	0.000
238	A	238	THR	0	0.008	0.006	37.084	0.035	0.035	0.000	0.000	0.000	0.000
239	A	239	LEU	0	-0.023	-0.017	39.295	0.144	0.144	0.000	0.000	0.000	0.000
240	A	240	LEU	0	-0.032	-0.019	40.095	0.141	0.141	0.000	0.000	0.000	0.000
241	A	241	SER	0	-0.060	-0.051	37.525	0.087	0.087	0.000	0.000	0.000	0.000
242	A	242	ASP	-1	-0.952	-0.970	39.582	-7.127	-7.127	0.000	0.000	0.000	0.000
243	A	243	GLY	0	0.037	0.014	38.438	0.004	0.004	0.000	0.000	0.000	0.000
244	A	244	ALA	0	0.058	0.057	35.617	0.073	0.073	0.000	0.000	0.000	0.000
245	A	245	SER	0	0.022	0.028	36.230	-0.226	-0.226	0.000	0.000	0.000	0.000
246	A	246	VAL	0	-0.020	-0.023	32.630	-0.117	-0.117	0.000	0.000	0.000	0.000
247	A	247	ALA	0	-0.043	-0.015	34.743	-0.124	-0.124	0.000	0.000	0.000	0.000
248	A	248	GLU	-1	-0.884	-0.935	37.533	-7.988	-7.988	0.000	0.000	0.000	0.000
249	A	249	VAL	0	0.031	0.016	31.109	-0.044	-0.044	0.000	0.000	0.000	0.000
250	A	250	THR	0	-0.072	-0.070	33.106	-0.316	-0.316	0.000	0.000	0.000	0.000
251	A	251	GLN	0	-0.116	-0.052	34.225	0.109	0.109	0.000	0.000	0.000	0.000
252	A	252	ASP	-1	-0.856	-0.920	37.283	-7.850	-7.850	0.000	0.000	0.000	0.000
253	A	253	ASN	0	-0.141	-0.077	32.589	-0.117	-0.117	0.000	0.000	0.000	0.000
254	A	254	SER	0	0.009	-0.003	31.582	-0.077	-0.077	0.000	0.000	0.000	0.000
255	A	255	ASP	-1	-0.767	-0.841	25.393	-12.632	-12.632	0.000	0.000	0.000	0.000
256	A	256	GLU	-1	-0.912	-0.963	24.593	-12.169	-12.169	0.000	0.000	0.000	0.000
257	A	257	TYR	0	0.000	0.005	26.708	-0.314	-0.314	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.023	0.010	29.336	0.217	0.217	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.045	-0.001	27.336	0.215	0.215	0.000	0.000	0.000	0.000
260	A	260	SER	0	-0.007	-0.018	31.819	0.097	0.097	0.000	0.000	0.000	0.000
261	A	261	GLN	0	-0.084	-0.063	27.208	-0.209	-0.209	0.000	0.000	0.000	0.000
262	A	262	ILE	0	-0.015	0.009	32.598	0.353	0.353	0.000	0.000	0.000	0.000
263	A	263	PHE	0	-0.002	-0.011	28.458	-0.424	-0.424	0.000	0.000	0.000	0.000
264	A	264	ILE	0	-0.005	-0.002	33.535	0.329	0.329	0.000	0.000	0.000	0.000
265	A	265	ALA	0	0.030	0.022	34.294	-0.325	-0.325	0.000	0.000	0.000	0.000
266	A	266	ILE	0	-0.020	-0.017	36.158	0.280	0.280	0.000	0.000	0.000	0.000
267	A	267	GLU	-1	-0.785	-0.875	38.135	-7.567	-7.567	0.000	0.000	0.000	0.000
268	A	268	VAL	0	-0.021	-0.013	37.693	0.120	0.120	0.000	0.000	0.000	0.000
269	A	269	ASP	-1	-0.808	-0.899	40.283	-7.841	-7.841	0.000	0.000	0.000	0.000
270	A	270	LYS	1	0.823	0.900	42.704	7.275	7.275	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.054	-0.017	43.567	0.184	0.184	0.000	0.000	0.000	0.000
272	A	272	ILE	0	-0.095	-0.049	42.324	0.113	0.113	0.000	0.000	0.000	0.000
273	A	273	ASP	-1	-0.772	-0.877	44.299	-7.088	-7.088	0.000	0.000	0.000	0.000
274	A	274	GLY	0	0.052	0.034	41.786	-0.117	-0.117	0.000	0.000	0.000	0.000
275	A	275	PRO	0	0.045	0.011	41.322	-0.176	-0.176	0.000	0.000	0.000	0.000
276	A	276	THR	0	-0.060	-0.038	42.472	-0.041	-0.041	0.000	0.000	0.000	0.000
277	A	277	ARG	1	0.772	0.848	37.582	8.288	8.288	0.000	0.000	0.000	0.000
278	A	278	ASP	-1	-0.835	-0.901	37.437	-8.675	-8.675	0.000	0.000	0.000	0.000
279	A	279	ALA	0	-0.015	-0.006	38.285	-0.156	-0.156	0.000	0.000	0.000	0.000
280	A	280	LYS	1	0.899	0.948	40.458	7.089	7.089	0.000	0.000	0.000	0.000
281	A	281	LEU	0	0.019	0.005	35.220	-0.084	-0.084	0.000	0.000	0.000	0.000
282	A	282	GLN	0	-0.031	-0.017	33.921	-0.303	-0.303	0.000	0.000	0.000	0.000
283	A	283	ARG	1	0.970	0.981	36.433	7.241	7.241	0.000	0.000	0.000	0.000
284	A	284	ILE	0	-0.031	-0.017	35.097	0.015	0.015	0.000	0.000	0.000	0.000
285	A	285	MET	0	-0.012	-0.005	31.717	-0.318	-0.318	0.000	0.000	0.000	0.000
286	A	286	ASP	-1	-0.801	-0.882	33.196	-9.277	-9.277	0.000	0.000	0.000	0.000
287	A	287	TYR	0	-0.072	-0.018	35.407	0.010	0.010	0.000	0.000	0.000	0.000
288	A	288	VAL	0	-0.008	0.002	31.306	0.006	0.006	0.000	0.000	0.000	0.000
289	A	289	THR	0	-0.062	-0.059	29.512	-0.126	-0.126	0.000	0.000	0.000	0.000
290	A	290	SER	0	-0.090	-0.057	32.043	-0.093	-0.093	0.000	0.000	0.000	0.000
291	A	291	ALA	0	-0.010	0.006	34.363	0.217	0.217	0.000	0.000	0.000	0.000
292	A	292	GLU	-1	-0.913	-0.961	34.213	-8.717	-8.717	0.000	0.000	0.000	0.000
293	A	293	ARG	1	0.862	0.927	28.289	10.638	10.638	0.000	0.000	0.000	0.000
294	A	294	ALA	0	-0.013	-0.005	30.118	0.153	0.153	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.829	-0.913	26.117	-11.855	-11.855	0.000	0.000	0.000	0.000
296	A	296	GLU	-1	-0.919	-0.954	28.786	-10.010	-10.010	0.000	0.000	0.000	0.000
297	A	297	ASN	0	-0.077	-0.045	25.172	-0.102	-0.102	0.000	0.000	0.000	0.000
298	A	298	GLN	0	-0.035	-0.019	21.009	-0.729	-0.729	0.000	0.000	0.000	0.000
299	A	299	ALA	0	-0.052	-0.020	25.093	0.467	0.467	0.000	0.000	0.000	0.000
300	A	300	ILE	0	0.026	0.022	25.618	-0.557	-0.557	0.000	0.000	0.000	0.000
301	A	301	ARG	1	0.920	0.953	21.916	13.880	13.880	0.000	0.000	0.000	0.000
302	A	302	LEU	0	0.008	0.022	26.173	0.180	0.180	0.000	0.000	0.000	0.000
303	A	303	PRO	0	0.014	0.006	24.894	-0.494	-0.494	0.000	0.000	0.000	0.000
304	A	304	GLY	0	0.100	0.043	22.510	0.445	0.445	0.000	0.000	0.000	0.000
305	A	305	HIS	1	0.836	0.897	22.739	11.483	11.483	0.000	0.000	0.000	0.000
306	A	306	GLU	-1	-0.845	-0.924	18.334	-14.946	-14.946	0.000	0.000	0.000	0.000
307	A	307	PHE	0	-0.008	-0.004	17.880	-0.707	-0.707	0.000	0.000	0.000	0.000
308	A	308	THR	0	0.001	0.007	19.020	-0.023	-0.023	0.000	0.000	0.000	0.000
309	A	309	THR	0	-0.008	-0.014	18.295	0.020	0.020	0.000	0.000	0.000	0.000
310	A	310	LEU	0	0.015	0.009	13.351	-0.531	-0.531	0.000	0.000	0.000	0.000
311	A	311	LEU	0	0.023	0.034	14.534	-1.258	-1.258	0.000	0.000	0.000	0.000
312	A	312	ALA	0	-0.027	-0.027	16.344	-0.346	-0.346	0.000	0.000	0.000	0.000
313	A	313	GLU	-1	-0.991	-0.986	12.102	-23.464	-23.464	0.000	0.000	0.000	0.000
314	A	314	ASN	0	0.005	-0.018	10.630	-2.867	-2.867	0.000	0.000	0.000	0.000
315	A	315	ARG	1	0.826	0.903	12.236	17.284	17.284	0.000	0.000	0.000	0.000
316	A	316	ARG	1	0.897	0.966	14.734	18.857	18.857	0.000	0.000	0.000	0.000
317	A	317	ASN	0	-0.017	-0.022	11.149	1.333	1.333	0.000	0.000	0.000	0.000
318	A	318	GLY	0	0.035	0.034	9.261	-2.963	-2.963	0.000	0.000	0.000	0.000
319	A	319	ILE	0	0.045	0.027	6.882	-0.838	-0.838	0.000	0.000	0.000	0.000
325	A	325	VAL	0	0.000	-0.007	6.260	4.040	4.040	0.000	0.000	0.000	0.000
328	A	328	LYS	1	0.934	0.964	6.645	29.946	29.946	0.000	0.000	0.000	0.000
329	A	329	ILE	0	-0.024	-0.012	7.548	1.956	1.956	0.000	0.000	0.000	0.000
330	A	330	GLN	0	-0.055	-0.037	5.456	3.065	3.065	0.000	0.000	0.000	0.000
331	A	331	ALA	0	-0.062	-0.017	8.640	1.288	1.288	0.000	0.000	0.000	0.000
332	A	332	LEU	-1	-0.853	-0.883	11.639	-16.376	-16.376	0.000	0.000	0.000	0.000

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