FMO DATABASE

FMODB ID: 7KJ2K

Calculation Name: 1KKO-A-Xray547

Preferred Name:

Target Type:

Ligand Name: sulfate ion

Ligand 3-letter code: SO4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1KKO

Chain ID: A

ChEMBL ID:

UniProt ID: O66145

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	410
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-7321791.253552
FMO2-HF: Nuclear repulsion	7161339.785845
FMO2-HF: Total energy	-160451.467707
FMO2-MP2: Total energy	-160913.913577

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.
-408.495	-402.496	45.82	-23.857	-27.961	-0.247

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 : 0.700 / q_NPA : 0.868

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	ILE	0	0.031	0.026	2.985	0.883	3.792	0.139	-1.446	-1.602	-0.008
59	A	59	LEU	0	0.053	0.021	3.320	-3.064	-2.130	0.471	-0.266	-1.139	-0.001
60	A	60	GLU	-1	-0.856	-0.945	2.344	-66.025	-62.552	3.783	-2.920	-4.336	-0.028
61	A	61	ASN	0	-0.028	-0.024	2.408	1.855	2.964	4.260	-1.421	-3.948	-0.002
62	A	62	GLY	0	-0.030	-0.012	4.479	1.518	1.439	0.019	0.133	-0.072	0.001
105	A	105	ASP	-1	-0.802	-0.895	1.801	-131.586	-133.910	13.074	-6.131	-4.619	-0.077
106	A	106	VAL	0	0.029	0.010	3.150	13.010	14.036	0.026	-0.341	-0.711	-0.001
107	A	107	ASP	-1	-0.810	-0.889	1.892	-129.781	-131.217	18.829	-10.127	-7.267	-0.107
108	A	108	ALA	0	-0.034	-0.012	3.837	9.180	9.481	0.002	-0.128	-0.175	-0.001
145	A	145	ALA	0	-0.035	-0.025	2.259	-0.871	-0.431	3.774	-1.805	-2.408	-0.005
146	A	146	SER	0	-0.074	-0.053	2.614	-5.644	-6.051	1.444	0.597	-1.634	-0.018
147	A	147	GLY	0	-0.021	-0.001	5.284	2.615	2.668	-0.001	-0.002	-0.050	0.000
4	A	4	LYS	1	0.833	0.922	5.774	27.465	27.465	0.000	0.000	0.000	0.000
5	A	5	GLN	0	-0.003	-0.006	7.648	1.706	1.706	0.000	0.000	0.000	0.000
6	A	6	ALA	0	-0.023	-0.015	10.270	-1.067	-1.067	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.057	-0.026	12.652	1.359	1.359	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.039	0.011	15.868	-0.468	-0.468	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.012	-0.012	18.895	0.390	0.390	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.005	-0.001	21.520	-0.124	-0.124	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.020	0.012	24.959	0.009	0.009	0.000	0.000	0.000	0.000
12	A	12	TYR	0	-0.022	-0.003	26.653	0.140	0.140	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.043	-0.020	27.962	-0.196	-0.196	0.000	0.000	0.000	0.000
14	A	14	SER	0	-0.037	-0.038	28.664	0.289	0.289	0.000	0.000	0.000	0.000
15	A	15	PHE	0	-0.065	-0.052	31.049	0.320	0.320	0.000	0.000	0.000	0.000
16	A	16	TYR	0	0.028	0.018	34.323	0.058	0.058	0.000	0.000	0.000	0.000
17	A	17	PHE	0	0.016	0.013	30.421	-0.123	-0.123	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.763	-0.856	36.287	-7.614	-7.614	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.701	-0.827	39.525	-7.493	-7.493	0.000	0.000	0.000	0.000
20	A	20	GLN	0	0.011	-0.011	40.518	0.092	0.092	0.000	0.000	0.000	0.000
21	A	21	GLN	0	-0.042	-0.014	42.553	0.058	0.058	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.033	0.010	45.068	0.184	0.184	0.000	0.000	0.000	0.000
23	A	23	ILE	0	-0.008	-0.011	43.088	0.157	0.157	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.915	0.959	45.133	7.154	7.154	0.000	0.000	0.000	0.000
25	A	25	ASN	0	-0.043	-0.011	48.364	0.118	0.118	0.000	0.000	0.000	0.000
26	A	26	GLY	0	-0.001	0.009	50.445	0.139	0.139	0.000	0.000	0.000	0.000
27	A	27	ALA	0	-0.035	-0.006	48.533	0.102	0.102	0.000	0.000	0.000	0.000
28	A	28	GLY	0	0.046	0.028	50.355	-0.031	-0.031	0.000	0.000	0.000	0.000
29	A	29	HIS	0	-0.079	-0.048	49.026	-0.070	-0.070	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.898	-0.931	50.024	-5.866	-5.866	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.017	0.001	49.094	-0.146	-0.146	0.000	0.000	0.000	0.000
32	A	32	PHE	0	-0.029	-0.011	40.280	0.015	0.015	0.000	0.000	0.000	0.000
33	A	33	ILE	0	-0.008	0.000	44.011	-0.205	-0.205	0.000	0.000	0.000	0.000
34	A	34	TYR	0	0.011	0.001	43.937	0.089	0.089	0.000	0.000	0.000	0.000
35	A	35	THR	0	-0.074	-0.047	47.320	0.003	0.003	0.000	0.000	0.000	0.000
36	A	36	GLY	0	0.020	0.007	50.023	0.020	0.020	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.924	-0.961	48.260	-6.446	-6.446	0.000	0.000	0.000	0.000
38	A	38	PRO	0	-0.061	-0.028	43.656	0.016	0.016	0.000	0.000	0.000	0.000
39	A	39	VAL	0	-0.049	-0.039	45.074	0.114	0.114	0.000	0.000	0.000	0.000
40	A	40	THR	0	-0.065	-0.043	39.447	-0.041	-0.041	0.000	0.000	0.000	0.000
41	A	41	PRO	0	-0.017	-0.027	39.245	-0.062	-0.062	0.000	0.000	0.000	0.000
42	A	42	GLY	0	-0.007	-0.002	37.432	-0.224	-0.224	0.000	0.000	0.000	0.000
43	A	43	PHE	0	-0.023	-0.003	37.610	-0.109	-0.109	0.000	0.000	0.000	0.000
44	A	44	THR	0	-0.023	-0.020	39.578	0.164	0.164	0.000	0.000	0.000	0.000
45	A	45	SER	0	-0.017	-0.022	41.732	0.221	0.221	0.000	0.000	0.000	0.000
46	A	46	VAL	0	0.002	0.014	42.020	-0.197	-0.197	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.798	0.879	40.265	7.406	7.406	0.000	0.000	0.000	0.000
48	A	48	GLN	0	0.051	0.030	36.824	0.200	0.200	0.000	0.000	0.000	0.000
49	A	49	ALA	0	0.027	0.006	34.823	-0.037	-0.037	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.034	0.038	32.424	-0.077	-0.077	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.882	-0.937	29.230	-9.807	-9.807	0.000	0.000	0.000	0.000
52	A	52	CYS	0	-0.051	-0.027	24.319	-0.112	-0.112	0.000	0.000	0.000	0.000
53	A	53	VAL	0	0.010	-0.007	20.710	0.183	0.183	0.000	0.000	0.000	0.000
54	A	54	SER	0	-0.003	-0.004	19.128	-0.341	-0.341	0.000	0.000	0.000	0.000
55	A	55	VAL	0	-0.043	-0.025	14.078	-0.010	-0.010	0.000	0.000	0.000	0.000
56	A	56	GLN	0	-0.017	-0.014	13.640	-0.385	-0.385	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.026	-0.013	8.940	-0.094	-0.094	0.000	0.000	0.000	0.000
58	A	58	ILE	0	0.007	0.007	8.630	-0.872	-0.872	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.003	0.017	5.916	1.715	1.715	0.000	0.000	0.000	0.000
64	A	64	VAL	0	-0.023	-0.022	7.512	-1.298	-1.298	0.000	0.000	0.000	0.000
65	A	65	ALA	0	0.006	0.033	8.543	0.698	0.698	0.000	0.000	0.000	0.000
66	A	66	VAL	0	-0.039	-0.036	10.377	0.510	0.510	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.030	-0.003	14.155	-0.284	-0.284	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.765	-0.828	16.954	-13.775	-13.775	0.000	0.000	0.000	0.000
69	A	69	CYS	0	-0.097	-0.022	20.295	-0.124	-0.124	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.041	0.010	22.372	0.470	0.470	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.040	0.016	25.717	-0.243	-0.243	0.000	0.000	0.000	0.000
72	A	72	VAL	0	0.029	0.015	28.712	0.178	0.178	0.000	0.000	0.000	0.000
73	A	73	GLN	0	-0.010	-0.008	31.617	-0.010	-0.010	0.000	0.000	0.000	0.000
74	A	74	TYR	0	-0.019	-0.005	34.900	0.162	0.162	0.000	0.000	0.000	0.000
75	A	75	SER	0	0.022	-0.010	32.717	-0.179	-0.179	0.000	0.000	0.000	0.000
76	A	76	GLY	0	-0.009	-0.002	34.813	0.261	0.261	0.000	0.000	0.000	0.000
77	A	77	ALA	0	-0.026	-0.005	36.823	0.188	0.188	0.000	0.000	0.000	0.000
78	A	78	GLY	0	0.009	-0.002	37.263	-0.206	-0.206	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.005	0.004	37.066	-0.119	-0.119	0.000	0.000	0.000	0.000
80	A	80	ARG	1	0.857	0.936	32.967	8.918	8.918	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.783	-0.867	28.833	-10.791	-10.791	0.000	0.000	0.000	0.000
82	A	82	PRO	0	0.009	-0.013	32.205	0.158	0.158	0.000	0.000	0.000	0.000
83	A	83	LEU	0	0.001	0.018	31.999	-0.374	-0.374	0.000	0.000	0.000	0.000
84	A	84	PHE	0	-0.067	-0.029	24.246	-0.155	-0.155	0.000	0.000	0.000	0.000
85	A	85	LEU	0	0.027	0.019	30.008	0.014	0.014	0.000	0.000	0.000	0.000
86	A	86	ALA	0	0.014	-0.014	26.698	-0.269	-0.269	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.967	-0.979	27.374	-9.398	-9.398	0.000	0.000	0.000	0.000
88	A	88	HIS	0	-0.022	-0.014	29.313	0.012	0.012	0.000	0.000	0.000	0.000
89	A	89	PHE	0	0.022	-0.006	24.642	-0.306	-0.306	0.000	0.000	0.000	0.000
90	A	90	ILE	0	0.031	0.021	22.751	-0.611	-0.611	0.000	0.000	0.000	0.000
91	A	91	PRO	0	0.015	0.011	23.374	-0.572	-0.572	0.000	0.000	0.000	0.000
92	A	92	PHE	0	0.051	0.032	23.521	-0.524	-0.524	0.000	0.000	0.000	0.000
93	A	93	LEU	0	0.008	-0.003	19.882	-0.487	-0.487	0.000	0.000	0.000	0.000
94	A	94	ASN	0	-0.024	-0.014	19.505	-1.610	-1.610	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.887	-0.940	20.152	-12.906	-12.906	0.000	0.000	0.000	0.000
96	A	96	HIS	1	0.832	0.909	21.810	12.430	12.430	0.000	0.000	0.000	0.000
97	A	97	ILE	0	-0.007	0.000	16.662	-0.432	-0.432	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.906	0.969	14.876	14.670	14.670	0.000	0.000	0.000	0.000
99	A	99	PRO	0	0.019	0.003	14.412	-1.608	-1.608	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.026	0.005	14.518	-0.761	-0.761	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.004	0.001	11.489	-1.752	-1.752	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.819	-0.908	9.744	-23.604	-23.604	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.008	0.005	8.310	1.303	1.303	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.766	0.879	7.781	25.724	25.724	0.000	0.000	0.000	0.000
109	A	109	PHE	0	0.023	0.009	7.461	-0.821	-0.821	0.000	0.000	0.000	0.000
110	A	110	LEU	0	0.020	-0.002	10.082	1.050	1.050	0.000	0.000	0.000	0.000
111	A	111	PRO	0	-0.084	-0.050	10.137	1.876	1.876	0.000	0.000	0.000	0.000
112	A	112	ASN	0	0.002	0.004	7.223	3.596	3.596	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.014	0.015	11.614	1.670	1.670	0.000	0.000	0.000	0.000
114	A	114	ARG	1	0.960	0.972	14.556	21.130	21.130	0.000	0.000	0.000	0.000
115	A	115	PHE	0	-0.014	-0.003	14.153	0.982	0.982	0.000	0.000	0.000	0.000
116	A	116	PHE	0	0.033	-0.007	12.626	1.313	1.313	0.000	0.000	0.000	0.000
117	A	117	ASP	-1	-0.775	-0.887	17.503	-13.585	-13.585	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.837	0.920	19.657	15.614	15.614	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.005	0.019	18.401	0.612	0.612	0.000	0.000	0.000	0.000
120	A	120	ARG	1	0.870	0.924	21.173	11.913	11.913	0.000	0.000	0.000	0.000
121	A	121	ILE	0	-0.018	-0.008	21.874	-0.318	-0.318	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.879	-0.944	25.779	-10.882	-10.882	0.000	0.000	0.000	0.000
123	A	123	GLY	0	-0.013	0.002	28.717	0.370	0.370	0.000	0.000	0.000	0.000
124	A	124	ASN	0	-0.016	-0.006	29.173	0.178	0.178	0.000	0.000	0.000	0.000
125	A	125	LEU	0	-0.007	-0.002	24.290	-0.356	-0.356	0.000	0.000	0.000	0.000
126	A	126	LEU	0	0.006	0.012	19.960	0.291	0.291	0.000	0.000	0.000	0.000
127	A	127	HIS	0	0.033	0.018	24.330	-0.377	-0.377	0.000	0.000	0.000	0.000
128	A	128	THR	0	-0.018	-0.037	24.289	-0.645	-0.645	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.052	0.029	23.671	-0.596	-0.596	0.000	0.000	0.000	0.000
130	A	130	VAL	0	-0.016	-0.011	20.812	-0.593	-0.593	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.835	0.914	19.584	12.516	12.516	0.000	0.000	0.000	0.000
132	A	132	TYR	0	0.021	0.028	18.867	-1.148	-1.148	0.000	0.000	0.000	0.000
133	A	133	GLY	0	0.029	0.004	18.876	-0.581	-0.581	0.000	0.000	0.000	0.000
134	A	134	LEU	0	-0.014	-0.020	15.601	-1.020	-1.020	0.000	0.000	0.000	0.000
135	A	135	SER	0	-0.058	-0.040	14.180	-1.470	-1.470	0.000	0.000	0.000	0.000
136	A	136	GLN	0	0.031	0.020	14.411	-0.964	-0.964	0.000	0.000	0.000	0.000
137	A	137	ALA	0	0.042	0.030	12.969	-0.953	-0.953	0.000	0.000	0.000	0.000
138	A	138	LEU	0	-0.027	-0.028	9.520	-2.237	-2.237	0.000	0.000	0.000	0.000
139	A	139	LEU	0	-0.006	0.012	9.448	-2.726	-2.726	0.000	0.000	0.000	0.000
140	A	140	ASP	-1	-0.768	-0.881	10.548	-22.073	-22.073	0.000	0.000	0.000	0.000
141	A	141	ALA	0	-0.026	-0.016	6.681	-1.012	-1.012	0.000	0.000	0.000	0.000
142	A	142	THR	0	-0.026	-0.033	5.762	-1.896	-1.896	0.000	0.000	0.000	0.000
143	A	143	ALA	0	-0.024	0.017	6.744	-2.187	-2.187	0.000	0.000	0.000	0.000
144	A	144	LEU	0	0.003	-0.005	6.680	-1.131	-1.131	0.000	0.000	0.000	0.000
148	A	148	ARG	1	0.825	0.911	7.392	33.387	33.387	0.000	0.000	0.000	0.000
149	A	149	LEU	0	0.022	0.000	10.395	-0.268	-0.268	0.000	0.000	0.000	0.000
150	A	150	LYS	1	0.846	0.893	12.731	18.190	18.190	0.000	0.000	0.000	0.000
151	A	151	THR	0	0.028	0.020	14.167	-0.223	-0.223	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.814	-0.903	13.590	-19.521	-19.521	0.000	0.000	0.000	0.000
153	A	153	VAL	0	-0.023	0.003	10.288	-0.385	-0.385	0.000	0.000	0.000	0.000
154	A	154	VAL	0	-0.021	-0.014	12.949	0.008	0.008	0.000	0.000	0.000	0.000
155	A	155	CYS	0	-0.059	-0.035	16.173	0.670	0.670	0.000	0.000	0.000	0.000
156	A	156	ASP	-1	-0.784	-0.864	13.187	-22.209	-22.209	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.861	-0.934	10.186	-28.656	-28.656	0.000	0.000	0.000	0.000
158	A	158	TRP	0	-0.063	-0.057	14.783	-0.087	-0.087	0.000	0.000	0.000	0.000
159	A	159	GLN	0	-0.076	-0.026	17.900	1.704	1.704	0.000	0.000	0.000	0.000
160	A	160	LEU	0	-0.001	0.005	19.731	0.945	0.945	0.000	0.000	0.000	0.000
161	A	161	PRO	0	-0.029	-0.029	21.023	-0.446	-0.446	0.000	0.000	0.000	0.000
162	A	163	VAL	0	0.015	0.021	22.032	0.023	0.023	0.000	0.000	0.000	0.000
163	A	164	PRO	0	-0.004	0.004	22.956	0.101	0.101	0.000	0.000	0.000	0.000
164	A	165	GLU	-1	-0.941	-0.970	25.100	-9.669	-9.669	0.000	0.000	0.000	0.000
165	A	166	ALA	0	0.009	0.005	27.297	-0.348	-0.348	0.000	0.000	0.000	0.000
166	A	167	ILE	0	0.011	0.002	27.016	-0.059	-0.059	0.000	0.000	0.000	0.000
167	A	168	PRO	0	-0.012	-0.001	30.246	0.092	0.092	0.000	0.000	0.000	0.000
168	A	169	LEU	0	0.001	-0.012	29.428	-0.183	-0.183	0.000	0.000	0.000	0.000
169	A	170	PHE	0	-0.013	-0.022	33.220	0.335	0.335	0.000	0.000	0.000	0.000
170	A	171	GLY	0	0.006	0.007	34.576	-0.211	-0.211	0.000	0.000	0.000	0.000
171	A	172	GLN	0	0.030	-0.010	34.832	-0.021	-0.021	0.000	0.000	0.000	0.000
172	A	173	SER	0	-0.001	-0.023	38.017	-0.070	-0.070	0.000	0.000	0.000	0.000
173	A	174	GLY	0	0.044	0.019	40.277	0.047	0.047	0.000	0.000	0.000	0.000
174	A	175	ASP	-1	-0.791	-0.892	41.356	-6.717	-6.717	0.000	0.000	0.000	0.000
175	A	176	ASP	-1	-0.896	-0.923	43.341	-6.750	-6.750	0.000	0.000	0.000	0.000
176	A	177	ARG	1	0.759	0.861	44.967	6.645	6.645	0.000	0.000	0.000	0.000
177	A	178	TYR	0	0.029	0.016	46.195	0.060	0.060	0.000	0.000	0.000	0.000
178	A	179	ILE	0	0.028	0.011	44.889	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	180	ALA	0	0.032	0.015	41.310	-0.087	-0.087	0.000	0.000	0.000	0.000
180	A	181	VAL	0	0.027	0.015	42.342	-0.139	-0.139	0.000	0.000	0.000	0.000
181	A	182	ASP	-1	-0.764	-0.842	44.241	-6.462	-6.462	0.000	0.000	0.000	0.000
182	A	183	LYS	1	0.793	0.887	39.589	7.629	7.629	0.000	0.000	0.000	0.000
183	A	184	MET	0	-0.031	-0.003	38.613	-0.119	-0.119	0.000	0.000	0.000	0.000
184	A	185	ILE	0	-0.009	0.011	40.646	-0.083	-0.083	0.000	0.000	0.000	0.000
185	A	186	LEU	0	-0.067	-0.038	42.488	-0.026	-0.026	0.000	0.000	0.000	0.000
186	A	187	LYS	1	0.803	0.883	36.275	8.042	8.042	0.000	0.000	0.000	0.000
187	A	188	GLY	0	-0.011	0.013	37.470	-0.205	-0.205	0.000	0.000	0.000	0.000
188	A	189	VAL	0	-0.011	0.000	36.150	-0.131	-0.131	0.000	0.000	0.000	0.000
189	A	190	ASP	-1	-0.820	-0.888	34.764	-8.635	-8.635	0.000	0.000	0.000	0.000
190	A	191	VAL	0	-0.032	-0.016	36.751	0.198	0.198	0.000	0.000	0.000	0.000
191	A	192	LEU	0	-0.006	0.018	38.321	-0.147	-0.147	0.000	0.000	0.000	0.000
192	A	193	PRO	0	0.047	0.016	40.817	0.100	0.100	0.000	0.000	0.000	0.000
193	A	194	HIS	0	-0.010	-0.006	38.728	0.046	0.046	0.000	0.000	0.000	0.000
194	A	195	ALA	0	-0.013	-0.014	41.201	0.126	0.126	0.000	0.000	0.000	0.000
195	A	196	LEU	0	0.015	0.023	41.026	0.154	0.154	0.000	0.000	0.000	0.000
196	A	197	ILE	0	-0.001	0.005	43.737	0.146	0.146	0.000	0.000	0.000	0.000
197	A	198	ASN	0	0.027	0.012	44.050	0.183	0.183	0.000	0.000	0.000	0.000
198	A	199	ASN	0	0.011	-0.002	46.819	0.123	0.123	0.000	0.000	0.000	0.000
199	A	200	VAL	0	0.061	0.030	50.617	0.005	0.005	0.000	0.000	0.000	0.000
200	A	201	GLU	-1	-0.881	-0.939	53.643	-5.413	-5.413	0.000	0.000	0.000	0.000
201	A	202	GLU	-1	-0.856	-0.933	53.928	-5.501	-5.501	0.000	0.000	0.000	0.000
202	A	203	LYS	1	0.733	0.874	47.229	6.638	6.638	0.000	0.000	0.000	0.000
203	A	204	LEU	0	-0.001	0.018	51.398	-0.019	-0.019	0.000	0.000	0.000	0.000
204	A	205	GLY	0	0.009	0.015	52.877	0.063	0.063	0.000	0.000	0.000	0.000
205	A	206	PHE	0	0.048	0.012	56.431	-0.025	-0.025	0.000	0.000	0.000	0.000
206	A	207	LYS	1	0.833	0.906	58.863	5.307	5.307	0.000	0.000	0.000	0.000
207	A	208	GLY	0	0.035	0.024	55.223	0.001	0.001	0.000	0.000	0.000	0.000
208	A	209	GLU	-1	-0.817	-0.901	55.938	-5.528	-5.528	0.000	0.000	0.000	0.000
209	A	210	LYS	1	0.890	0.923	55.215	5.518	5.518	0.000	0.000	0.000	0.000
210	A	211	LEU	0	0.036	0.020	49.166	-0.074	-0.074	0.000	0.000	0.000	0.000
211	A	212	ARG	1	0.806	0.880	52.731	5.543	5.543	0.000	0.000	0.000	0.000
212	A	213	GLU	-1	-0.954	-0.984	55.046	-5.397	-5.397	0.000	0.000	0.000	0.000
213	A	214	TYR	0	-0.048	-0.032	46.911	-0.075	-0.075	0.000	0.000	0.000	0.000
214	A	215	VAL	0	0.004	-0.011	49.417	-0.083	-0.083	0.000	0.000	0.000	0.000
215	A	216	ARG	1	0.817	0.892	51.414	5.596	5.596	0.000	0.000	0.000	0.000
216	A	217	TRP	0	-0.008	0.001	48.810	-0.045	-0.045	0.000	0.000	0.000	0.000
217	A	218	LEU	0	-0.004	0.000	45.875	-0.033	-0.033	0.000	0.000	0.000	0.000
218	A	219	SER	0	0.022	0.001	49.571	-0.040	-0.040	0.000	0.000	0.000	0.000
219	A	220	ASP	-1	-0.785	-0.863	50.954	-5.663	-5.663	0.000	0.000	0.000	0.000
220	A	221	ARG	1	0.756	0.848	49.523	6.160	6.160	0.000	0.000	0.000	0.000
221	A	222	ILE	0	0.031	0.001	45.924	-0.027	-0.027	0.000	0.000	0.000	0.000
222	A	223	LEU	0	-0.035	-0.028	48.500	-0.022	-0.022	0.000	0.000	0.000	0.000
223	A	224	SER	0	-0.060	-0.027	51.254	0.099	0.099	0.000	0.000	0.000	0.000
224	A	225	LEU	0	-0.039	-0.019	48.275	0.065	0.065	0.000	0.000	0.000	0.000
225	A	226	ARG	1	0.843	0.955	46.731	6.291	6.291	0.000	0.000	0.000	0.000
226	A	227	SER	0	0.013	0.005	44.225	0.107	0.107	0.000	0.000	0.000	0.000
227	A	228	SER	0	-0.040	-0.034	45.576	0.023	0.023	0.000	0.000	0.000	0.000
228	A	229	PRO	0	0.017	-0.011	47.614	-0.078	-0.078	0.000	0.000	0.000	0.000
229	A	230	ARG	1	0.952	0.977	44.094	6.810	6.810	0.000	0.000	0.000	0.000
230	A	231	TYR	0	-0.051	-0.021	40.685	-0.009	-0.009	0.000	0.000	0.000	0.000
231	A	232	HIS	0	-0.010	-0.005	43.884	0.218	0.218	0.000	0.000	0.000	0.000
232	A	233	PRO	0	0.026	0.030	41.845	-0.090	-0.090	0.000	0.000	0.000	0.000
233	A	234	THR	0	-0.042	-0.020	40.337	0.145	0.145	0.000	0.000	0.000	0.000
234	A	235	LEU	0	0.010	-0.003	41.922	-0.086	-0.086	0.000	0.000	0.000	0.000
235	A	236	HIS	0	-0.001	-0.013	37.101	-0.021	-0.021	0.000	0.000	0.000	0.000
236	A	237	ILE	0	-0.028	-0.016	41.978	-0.033	-0.033	0.000	0.000	0.000	0.000
237	A	238	ASP	-1	-0.764	-0.851	40.073	-7.860	-7.860	0.000	0.000	0.000	0.000
238	A	239	VAL	0	-0.018	-0.004	42.894	0.124	0.124	0.000	0.000	0.000	0.000
239	A	240	TYR	0	-0.033	-0.021	39.901	0.147	0.147	0.000	0.000	0.000	0.000
240	A	241	GLY	0	0.015	0.009	44.747	0.094	0.094	0.000	0.000	0.000	0.000
241	A	242	THR	0	-0.063	-0.057	47.214	0.203	0.203	0.000	0.000	0.000	0.000
242	A	243	ILE	0	0.004	-0.005	49.098	0.150	0.150	0.000	0.000	0.000	0.000
243	A	244	GLY	0	0.057	0.015	50.384	0.126	0.126	0.000	0.000	0.000	0.000
244	A	245	LEU	0	-0.060	-0.027	50.668	0.130	0.130	0.000	0.000	0.000	0.000
245	A	246	ILE	0	-0.035	-0.001	53.825	0.120	0.120	0.000	0.000	0.000	0.000
246	A	247	PHE	0	-0.054	-0.031	54.561	0.150	0.150	0.000	0.000	0.000	0.000
247	A	248	ASP	-1	-0.842	-0.898	57.153	-5.399	-5.399	0.000	0.000	0.000	0.000
248	A	249	MET	0	-0.037	-0.013	49.321	-0.016	-0.016	0.000	0.000	0.000	0.000
249	A	250	ASP	-1	-0.832	-0.916	53.633	-5.708	-5.708	0.000	0.000	0.000	0.000
250	A	251	PRO	0	0.036	0.002	51.303	-0.028	-0.028	0.000	0.000	0.000	0.000
251	A	252	VAL	0	-0.019	-0.010	52.989	-0.054	-0.054	0.000	0.000	0.000	0.000
252	A	253	ARG	1	0.840	0.905	55.810	5.434	5.434	0.000	0.000	0.000	0.000
253	A	254	CYS	0	-0.035	-0.005	51.360	-0.032	-0.032	0.000	0.000	0.000	0.000
254	A	255	ALA	0	-0.007	-0.005	52.015	-0.060	-0.060	0.000	0.000	0.000	0.000
255	A	256	GLU	-1	-0.934	-0.970	52.976	-5.410	-5.410	0.000	0.000	0.000	0.000
256	A	257	TYR	0	-0.040	-0.029	52.115	-0.026	-0.026	0.000	0.000	0.000	0.000
257	A	258	ILE	0	0.019	0.018	48.435	-0.013	-0.013	0.000	0.000	0.000	0.000
258	A	259	ALA	0	0.073	0.034	51.794	-0.042	-0.042	0.000	0.000	0.000	0.000
259	A	260	SER	0	-0.103	-0.053	53.385	0.064	0.064	0.000	0.000	0.000	0.000
260	A	261	LEU	0	0.034	0.013	50.723	0.089	0.089	0.000	0.000	0.000	0.000
261	A	262	GLU	-1	-0.828	-0.912	50.835	-6.302	-6.302	0.000	0.000	0.000	0.000
262	A	263	LYS	1	0.792	0.883	52.741	5.458	5.458	0.000	0.000	0.000	0.000
263	A	264	GLU	-1	-0.792	-0.875	53.609	-5.506	-5.506	0.000	0.000	0.000	0.000
264	A	265	ALA	0	0.049	0.035	49.371	-0.017	-0.017	0.000	0.000	0.000	0.000
265	A	266	GLN	0	-0.090	-0.065	50.825	0.038	0.038	0.000	0.000	0.000	0.000
266	A	267	GLY	0	0.019	0.015	51.266	0.011	0.011	0.000	0.000	0.000	0.000
267	A	268	LEU	0	-0.017	0.004	46.604	-0.110	-0.110	0.000	0.000	0.000	0.000
268	A	269	PRO	0	-0.013	-0.008	43.887	0.057	0.057	0.000	0.000	0.000	0.000
269	A	270	LEU	0	0.031	0.020	44.913	-0.105	-0.105	0.000	0.000	0.000	0.000
270	A	271	TYR	0	-0.056	-0.066	39.602	0.030	0.030	0.000	0.000	0.000	0.000
271	A	272	ILE	0	0.008	-0.007	43.592	0.018	0.018	0.000	0.000	0.000	0.000
272	A	273	GLU	-1	-0.749	-0.863	37.301	-8.630	-8.630	0.000	0.000	0.000	0.000
273	A	274	GLY	0	0.115	0.071	41.651	0.147	0.147	0.000	0.000	0.000	0.000
274	A	275	PRO	0	-0.046	-0.026	43.080	0.172	0.172	0.000	0.000	0.000	0.000
275	A	276	VAL	0	-0.002	-0.025	45.664	0.213	0.213	0.000	0.000	0.000	0.000
276	A	277	ASP	-1	-0.787	-0.886	44.279	-7.512	-7.512	0.000	0.000	0.000	0.000
277	A	278	ALA	0	-0.039	-0.014	45.409	0.149	0.149	0.000	0.000	0.000	0.000
278	A	279	GLY	0	-0.022	-0.003	44.837	0.081	0.081	0.000	0.000	0.000	0.000
279	A	280	ASN	0	-0.053	-0.049	42.433	-0.173	-0.173	0.000	0.000	0.000	0.000
280	A	281	LYS	1	0.870	0.920	34.901	9.184	9.184	0.000	0.000	0.000	0.000
281	A	282	PRO	0	-0.031	-0.025	40.696	0.038	0.038	0.000	0.000	0.000	0.000
282	A	283	ASP	-1	-0.773	-0.865	43.075	-6.725	-6.725	0.000	0.000	0.000	0.000
283	A	284	GLN	0	0.004	0.006	41.383	0.275	0.275	0.000	0.000	0.000	0.000
284	A	285	ILE	0	0.015	0.019	38.701	0.065	0.065	0.000	0.000	0.000	0.000
285	A	286	ARG	1	0.826	0.910	42.730	7.022	7.022	0.000	0.000	0.000	0.000
286	A	287	MET	0	0.003	0.014	46.422	0.129	0.129	0.000	0.000	0.000	0.000
287	A	288	LEU	0	0.016	0.008	41.757	0.110	0.110	0.000	0.000	0.000	0.000
288	A	289	THR	0	0.027	-0.005	44.571	0.038	0.038	0.000	0.000	0.000	0.000
289	A	290	ALA	0	-0.074	-0.030	46.166	0.112	0.112	0.000	0.000	0.000	0.000
290	A	291	ILE	0	0.010	0.008	47.858	0.124	0.124	0.000	0.000	0.000	0.000
291	A	292	THR	0	0.023	0.001	44.626	0.105	0.105	0.000	0.000	0.000	0.000
292	A	293	LYS	1	0.927	0.974	47.575	6.156	6.156	0.000	0.000	0.000	0.000
293	A	294	GLU	-1	-0.791	-0.866	50.253	-5.648	-5.648	0.000	0.000	0.000	0.000
294	A	295	LEU	0	-0.008	-0.005	48.103	0.097	0.097	0.000	0.000	0.000	0.000
295	A	296	THR	0	-0.036	-0.022	48.973	0.022	0.022	0.000	0.000	0.000	0.000
296	A	297	ARG	1	0.740	0.842	51.266	5.695	5.695	0.000	0.000	0.000	0.000
297	A	298	LEU	0	-0.062	-0.034	54.521	0.138	0.138	0.000	0.000	0.000	0.000
298	A	299	GLY	0	-0.040	-0.008	53.609	0.073	0.073	0.000	0.000	0.000	0.000
299	A	300	SER	0	-0.051	-0.021	50.233	0.034	0.034	0.000	0.000	0.000	0.000
300	A	301	GLY	0	0.011	0.009	49.041	-0.105	-0.105	0.000	0.000	0.000	0.000
301	A	302	VAL	0	-0.112	-0.050	47.347	-0.188	-0.188	0.000	0.000	0.000	0.000
302	A	303	LYS	1	0.828	0.899	41.345	7.693	7.693	0.000	0.000	0.000	0.000
303	A	304	ILE	0	-0.023	-0.022	43.369	0.056	0.056	0.000	0.000	0.000	0.000
304	A	305	VAL	0	-0.030	-0.021	37.607	-0.142	-0.142	0.000	0.000	0.000	0.000
305	A	306	ALA	0	0.008	0.000	37.905	0.165	0.165	0.000	0.000	0.000	0.000
306	A	307	ASP	-1	-0.831	-0.907	35.503	-9.173	-9.173	0.000	0.000	0.000	0.000
307	A	308	GLU	-1	-0.851	-0.939	36.631	-7.953	-7.953	0.000	0.000	0.000	0.000
308	A	309	TRP	0	-0.066	-0.051	37.404	0.007	0.007	0.000	0.000	0.000	0.000
309	A	310	CYS	0	-0.066	-0.015	34.911	-0.118	-0.118	0.000	0.000	0.000	0.000
310	A	311	ASN	0	-0.006	-0.002	32.048	-0.143	-0.143	0.000	0.000	0.000	0.000
311	A	312	THR	0	-0.013	-0.042	28.798	-0.465	-0.465	0.000	0.000	0.000	0.000
312	A	313	TYR	0	0.013	-0.001	26.001	0.265	0.265	0.000	0.000	0.000	0.000
313	A	314	GLN	0	-0.025	-0.026	28.163	-0.142	-0.142	0.000	0.000	0.000	0.000
314	A	315	ASP	-1	-0.794	-0.854	30.968	-9.325	-9.325	0.000	0.000	0.000	0.000
315	A	316	ILE	0	0.067	0.026	29.396	0.247	0.247	0.000	0.000	0.000	0.000
316	A	317	VAL	0	-0.033	0.010	30.133	0.174	0.174	0.000	0.000	0.000	0.000
317	A	318	ASP	-1	-0.792	-0.882	32.849	-8.879	-8.879	0.000	0.000	0.000	0.000
318	A	319	PHE	0	-0.011	-0.031	35.944	0.327	0.327	0.000	0.000	0.000	0.000
319	A	320	THR	0	-0.039	-0.008	34.075	0.233	0.233	0.000	0.000	0.000	0.000
320	A	321	ASP	-1	-0.830	-0.897	35.445	-8.980	-8.980	0.000	0.000	0.000	0.000
321	A	322	ALA	0	-0.079	-0.038	37.972	0.225	0.225	0.000	0.000	0.000	0.000
322	A	323	GLY	0	-0.013	-0.003	40.143	0.223	0.223	0.000	0.000	0.000	0.000
323	A	324	SER	0	-0.049	-0.039	39.831	0.152	0.152	0.000	0.000	0.000	0.000
324	A	325	CYS	0	-0.064	-0.023	39.555	0.102	0.102	0.000	0.000	0.000	0.000
325	A	326	HIS	0	0.097	0.052	40.615	-0.168	-0.168	0.000	0.000	0.000	0.000
326	A	327	MET	0	-0.028	-0.005	35.418	-0.133	-0.133	0.000	0.000	0.000	0.000
327	A	328	VAL	0	0.043	0.014	32.873	0.176	0.176	0.000	0.000	0.000	0.000
328	A	329	GLN	0	0.016	-0.001	32.466	-0.501	-0.501	0.000	0.000	0.000	0.000
329	A	330	ILE	0	-0.007	-0.006	27.167	-0.088	-0.088	0.000	0.000	0.000	0.000
330	A	331	LYS	1	0.783	0.869	28.845	8.987	8.987	0.000	0.000	0.000	0.000
331	A	332	THR	0	0.003	-0.024	24.483	-0.006	-0.006	0.000	0.000	0.000	0.000
332	A	333	PRO	0	-0.018	-0.010	24.915	-0.406	-0.406	0.000	0.000	0.000	0.000
333	A	334	ASP	-1	-0.785	-0.885	25.834	-10.547	-10.547	0.000	0.000	0.000	0.000
334	A	335	LEU	0	-0.021	-0.005	24.829	0.013	0.013	0.000	0.000	0.000	0.000
335	A	336	GLY	0	-0.051	-0.015	23.527	-0.339	-0.339	0.000	0.000	0.000	0.000
336	A	337	GLY	0	-0.028	-0.017	19.286	-0.374	-0.374	0.000	0.000	0.000	0.000
337	A	338	ILE	0	0.014	-0.021	16.086	0.475	0.475	0.000	0.000	0.000	0.000
338	A	339	HIS	0	-0.024	0.000	16.634	-0.576	-0.576	0.000	0.000	0.000	0.000
339	A	340	ASN	0	-0.023	-0.022	18.630	0.303	0.303	0.000	0.000	0.000	0.000
340	A	341	ILE	0	0.004	0.002	21.802	0.704	0.704	0.000	0.000	0.000	0.000
341	A	342	VAL	0	0.017	0.021	18.790	0.595	0.595	0.000	0.000	0.000	0.000
342	A	343	ASP	-1	-0.860	-0.917	21.148	-14.547	-14.547	0.000	0.000	0.000	0.000
343	A	344	ALA	0	0.010	-0.002	23.583	0.567	0.567	0.000	0.000	0.000	0.000
344	A	345	VAL	0	0.007	0.004	25.444	0.553	0.553	0.000	0.000	0.000	0.000
345	A	346	LEU	0	-0.004	0.001	22.417	0.427	0.427	0.000	0.000	0.000	0.000
346	A	347	TYR	0	-0.089	-0.072	26.793	0.205	0.205	0.000	0.000	0.000	0.000
347	A	348	CYS	0	-0.045	-0.022	29.157	0.450	0.450	0.000	0.000	0.000	0.000
348	A	349	ASN	0	0.015	-0.003	28.591	0.601	0.601	0.000	0.000	0.000	0.000
349	A	350	LYS	1	0.816	0.913	29.530	10.526	10.526	0.000	0.000	0.000	0.000
350	A	351	HIS	0	-0.036	-0.020	31.482	0.250	0.250	0.000	0.000	0.000	0.000
351	A	352	GLY	0	-0.005	0.009	34.920	0.265	0.265	0.000	0.000	0.000	0.000
352	A	353	MET	0	-0.027	0.026	34.564	0.235	0.235	0.000	0.000	0.000	0.000
353	A	354	GLU	-1	-0.740	-0.835	34.212	-8.476	-8.476	0.000	0.000	0.000	0.000
354	A	355	ALA	0	0.039	0.018	29.872	0.036	0.036	0.000	0.000	0.000	0.000
355	A	356	TYR	0	-0.025	-0.023	31.918	-0.082	-0.082	0.000	0.000	0.000	0.000
356	A	357	GLN	0	0.016	0.004	23.576	-0.067	-0.067	0.000	0.000	0.000	0.000
357	A	358	GLY	0	0.035	0.017	28.918	0.121	0.121	0.000	0.000	0.000	0.000
358	A	359	GLY	0	-0.025	-0.011	28.560	-0.481	-0.481	0.000	0.000	0.000	0.000
359	A	360	THR	0	0.001	0.004	29.332	0.424	0.424	0.000	0.000	0.000	0.000
360	A	361	CYS	0	0.081	0.053	30.612	-0.271	-0.271	0.000	0.000	0.000	0.000
361	A	362	ASN	0	0.013	-0.009	31.285	0.053	0.053	0.000	0.000	0.000	0.000
362	A	363	GLU	-1	-0.708	-0.793	25.585	-12.067	-12.067	0.000	0.000	0.000	0.000
363	A	364	THR	0	0.024	-0.039	22.452	0.366	0.366	0.000	0.000	0.000	0.000
364	A	365	GLU	-1	-0.812	-0.929	21.927	-12.777	-12.777	0.000	0.000	0.000	0.000
365	A	366	ILE	0	-0.028	0.001	17.698	-0.400	-0.400	0.000	0.000	0.000	0.000
366	A	367	SER	0	0.021	-0.008	20.127	-0.467	-0.467	0.000	0.000	0.000	0.000
367	A	368	ALA	0	0.009	0.015	21.883	-0.190	-0.190	0.000	0.000	0.000	0.000
368	A	369	ARG	1	0.920	0.972	17.005	14.788	14.788	0.000	0.000	0.000	0.000
369	A	370	THR	0	-0.021	-0.029	16.795	-0.756	-0.756	0.000	0.000	0.000	0.000
370	A	371	CYS	0	-0.051	-0.012	19.187	-0.178	-0.178	0.000	0.000	0.000	0.000
371	A	372	VAL	0	0.042	0.028	22.169	0.083	0.083	0.000	0.000	0.000	0.000
372	A	373	HIS	0	-0.023	-0.027	16.541	-0.578	-0.578	0.000	0.000	0.000	0.000
373	A	374	VAL	0	0.013	0.008	18.878	-0.305	-0.305	0.000	0.000	0.000	0.000
374	A	375	ALA	0	0.012	0.004	20.564	0.204	0.204	0.000	0.000	0.000	0.000
375	A	376	LEU	0	-0.048	-0.026	21.815	0.284	0.284	0.000	0.000	0.000	0.000
376	A	377	ALA	0	0.015	0.010	19.665	0.218	0.218	0.000	0.000	0.000	0.000
377	A	378	ALA	0	-0.005	-0.013	21.770	0.256	0.256	0.000	0.000	0.000	0.000
378	A	379	ARG	1	0.787	0.900	23.897	11.908	11.908	0.000	0.000	0.000	0.000
379	A	380	PRO	0	-0.004	0.014	26.245	0.337	0.337	0.000	0.000	0.000	0.000
380	A	381	MET	0	0.004	-0.003	29.291	0.076	0.076	0.000	0.000	0.000	0.000
381	A	382	ARG	1	0.822	0.913	31.665	8.794	8.794	0.000	0.000	0.000	0.000
382	A	383	MET	0	0.013	0.014	26.063	-0.505	-0.505	0.000	0.000	0.000	0.000
383	A	384	LEU	0	-0.026	0.004	30.211	0.255	0.255	0.000	0.000	0.000	0.000
384	A	385	ILE	0	-0.067	-0.018	29.735	-0.370	-0.370	0.000	0.000	0.000	0.000
385	A	386	LYS	1	0.769	0.882	25.748	11.848	11.848	0.000	0.000	0.000	0.000
386	A	387	PRO	0	-0.052	-0.021	27.134	-0.233	-0.233	0.000	0.000	0.000	0.000
387	A	388	GLY	0	0.027	-0.008	29.995	0.168	0.168	0.000	0.000	0.000	0.000
388	A	389	MET	0	-0.032	-0.026	33.264	0.031	0.031	0.000	0.000	0.000	0.000
389	A	390	GLY	0	0.033	0.038	36.043	0.218	0.218	0.000	0.000	0.000	0.000
390	A	391	PHE	0	0.027	0.016	35.296	0.179	0.179	0.000	0.000	0.000	0.000
391	A	392	ASP	-1	-0.798	-0.883	34.305	-8.179	-8.179	0.000	0.000	0.000	0.000
392	A	393	GLU	-1	-0.882	-0.956	31.143	-8.862	-8.862	0.000	0.000	0.000	0.000
393	A	394	GLY	0	0.062	0.036	29.752	-0.335	-0.335	0.000	0.000	0.000	0.000
394	A	395	LEU	0	0.000	-0.002	29.709	-0.294	-0.294	0.000	0.000	0.000	0.000
395	A	396	ASN	0	-0.044	-0.022	28.579	-0.414	-0.414	0.000	0.000	0.000	0.000
396	A	397	ILE	0	-0.022	-0.009	24.391	-0.329	-0.329	0.000	0.000	0.000	0.000
397	A	398	VAL	0	0.011	0.003	25.306	-0.415	-0.415	0.000	0.000	0.000	0.000
398	A	399	PHE	0	0.033	0.018	26.359	-0.271	-0.271	0.000	0.000	0.000	0.000
399	A	400	ASN	0	-0.025	-0.025	26.438	0.001	0.001	0.000	0.000	0.000	0.000
400	A	401	GLU	-1	-0.798	-0.877	18.905	-14.555	-14.555	0.000	0.000	0.000	0.000
401	A	402	MET	0	-0.011	0.026	22.442	-0.437	-0.437	0.000	0.000	0.000	0.000
402	A	403	ASN	0	0.001	-0.007	24.246	-0.240	-0.240	0.000	0.000	0.000	0.000
403	A	404	ARG	1	0.833	0.910	20.814	12.450	12.450	0.000	0.000	0.000	0.000
404	A	405	THR	0	-0.010	-0.018	18.454	-0.477	-0.477	0.000	0.000	0.000	0.000
405	A	406	ILE	0	-0.019	-0.007	20.617	-0.284	-0.284	0.000	0.000	0.000	0.000
406	A	407	ALA	0	-0.006	-0.008	23.112	-0.036	-0.036	0.000	0.000	0.000	0.000
407	A	408	LEU	0	-0.042	-0.029	16.602	-0.045	-0.045	0.000	0.000	0.000	0.000
408	A	409	LEU	0	-0.013	0.002	17.915	-0.425	-0.425	0.000	0.000	0.000	0.000
409	A	410	GLN	0	-0.078	-0.042	20.119	0.303	0.303	0.000	0.000	0.000	0.000
410	A	411	THR	-1	-0.991	-0.968	19.120	-13.262	-13.262	0.000	0.000	0.000	0.000

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