FMO DATABASE

FMODB ID: MM7LZ

Calculation Name: 1J5S-A-Xray309

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1J5S

Chain ID: A

ChEMBL ID:

UniProt ID: Q9WXR9

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	453
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-9102327.762351
FMO2-HF: Nuclear repulsion	8918259.675331
FMO2-HF: Total energy	-184068.087019
FMO2-MP2: Total energy	-184605.935384

3D Structure

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:ACE )

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

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.
1.332	2.132	-0.006	-0.393	-0.401	0

Interaction energy analysis for fragmet #1(A:-1:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.015 / q_NPA : -0.004

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].
3	A	1	MET	0	-0.007	-0.002	3.851	1.045	1.845	-0.006	-0.393	-0.401
4	A	2	PHE	0	0.019	0.023	7.096	0.089	0.089	0.000	0.000	0.000
5	A	3	LEU	0	0.011	0.010	9.094	0.058	0.058	0.000	0.000	0.000
6	A	4	GLY	0	0.020	0.005	12.229	0.042	0.042	0.000	0.000	0.000
7	A	5	GLU	-1	-0.936	-0.982	13.190	-0.239	-0.239	0.000	0.000	0.000
8	A	6	ASP	-1	-0.882	-0.933	13.905	-0.338	-0.338	0.000	0.000	0.000
9	A	7	TYR	0	-0.103	-0.095	13.378	-0.022	-0.022	0.000	0.000	0.000
10	A	8	LEU	0	-0.020	-0.031	14.333	0.048	0.048	0.000	0.000	0.000
11	A	9	LEU	0	-0.060	-0.013	16.139	0.034	0.034	0.000	0.000	0.000
12	A	10	THR	0	-0.042	-0.049	16.022	-0.041	-0.041	0.000	0.000	0.000
13	A	11	ASN	0	0.041	0.028	17.546	0.008	0.008	0.000	0.000	0.000
14	A	12	ARG	1	0.994	0.977	20.153	0.226	0.226	0.000	0.000	0.000
15	A	13	ALA	0	-0.038	-0.014	21.787	0.009	0.009	0.000	0.000	0.000
16	A	14	ALA	0	0.036	0.019	21.080	0.012	0.012	0.000	0.000	0.000
17	A	15	VAL	0	0.028	0.023	19.244	0.014	0.014	0.000	0.000	0.000
18	A	16	ARG	1	0.844	0.921	22.129	0.152	0.152	0.000	0.000	0.000
19	A	17	LEU	0	-0.002	0.013	25.643	0.011	0.011	0.000	0.000	0.000
20	A	18	PHE	0	0.045	0.022	21.621	0.008	0.008	0.000	0.000	0.000
21	A	19	ASN	0	-0.062	-0.058	22.637	0.010	0.010	0.000	0.000	0.000
22	A	20	GLU	-1	-0.916	-0.960	25.804	-0.082	-0.082	0.000	0.000	0.000
23	A	21	VAL	0	0.019	0.008	28.010	0.009	0.009	0.000	0.000	0.000
24	A	22	LYS	1	0.870	0.964	23.114	0.151	0.151	0.000	0.000	0.000
25	A	23	ASP	-1	-0.918	-0.959	26.928	-0.090	-0.090	0.000	0.000	0.000
26	A	24	LEU	0	-0.048	-0.015	29.684	0.008	0.008	0.000	0.000	0.000
27	A	25	PRO	0	0.038	0.033	31.509	-0.003	-0.003	0.000	0.000	0.000
28	A	26	ILE	0	-0.022	-0.012	29.507	-0.003	-0.003	0.000	0.000	0.000
29	A	27	VAL	0	0.007	0.000	33.340	0.004	0.004	0.000	0.000	0.000
30	A	28	ASP	-1	-0.752	-0.836	34.004	-0.042	-0.042	0.000	0.000	0.000
31	A	29	PRO	0	0.003	-0.008	35.741	0.003	0.003	0.000	0.000	0.000
32	A	30	HIS	0	-0.073	-0.017	35.437	0.003	0.003	0.000	0.000	0.000
33	A	31	ASN	0	-0.011	-0.002	34.668	0.000	0.000	0.000	0.000	0.000
34	A	32	HIS	0	-0.067	-0.044	34.755	0.003	0.003	0.000	0.000	0.000
35	A	33	LEU	0	-0.010	0.002	34.819	0.002	0.002	0.000	0.000	0.000
36	A	34	ASP	-1	-0.835	-0.918	37.555	-0.009	-0.009	0.000	0.000	0.000
37	A	35	ALA	0	0.034	0.011	40.424	-0.001	-0.001	0.000	0.000	0.000
38	A	36	LYS	1	0.903	0.953	42.775	0.004	0.004	0.000	0.000	0.000
39	A	37	ASP	-1	-0.889	-0.945	38.879	-0.006	-0.006	0.000	0.000	0.000
40	A	38	ILE	0	-0.058	-0.028	38.368	0.000	0.000	0.000	0.000	0.000
41	A	39	VAL	0	-0.035	-0.015	40.528	0.000	0.000	0.000	0.000	0.000
42	A	40	GLU	-1	-0.904	-0.968	42.753	-0.003	-0.003	0.000	0.000	0.000
43	A	41	ASN	0	0.044	0.021	39.270	-0.001	-0.001	0.000	0.000	0.000
44	A	42	LYS	1	0.910	0.950	39.510	0.002	0.002	0.000	0.000	0.000
45	A	43	PRO	0	-0.024	-0.005	35.340	-0.001	-0.001	0.000	0.000	0.000
46	A	44	TRP	0	0.034	0.024	32.061	-0.001	-0.001	0.000	0.000	0.000
47	A	45	ASN	0	-0.106	-0.076	33.665	0.000	0.000	0.000	0.000	0.000
48	A	46	ASP	-1	-0.915	-0.966	29.986	0.023	0.023	0.000	0.000	0.000
49	A	47	ILE	0	0.059	0.025	22.458	-0.004	-0.004	0.000	0.000	0.000
50	A	48	TRP	0	0.058	0.030	27.018	-0.001	-0.001	0.000	0.000	0.000
51	A	49	GLU	-1	-0.790	-0.890	28.594	0.006	0.006	0.000	0.000	0.000
52	A	50	VAL	0	-0.001	0.009	27.160	-0.002	-0.002	0.000	0.000	0.000
53	A	51	GLU	-1	-0.839	-0.940	23.864	-0.017	-0.017	0.000	0.000	0.000
54	A	52	GLY	0	-0.026	-0.034	26.713	-0.001	-0.001	0.000	0.000	0.000
55	A	53	ALA	0	-0.058	-0.032	28.111	0.000	0.000	0.000	0.000	0.000
56	A	54	THR	0	0.027	-0.004	31.385	0.000	0.000	0.000	0.000	0.000
57	A	55	ASP	-1	-0.851	-0.914	26.926	-0.015	-0.015	0.000	0.000	0.000
58	A	56	HIS	0	0.017	0.001	29.236	0.002	0.002	0.000	0.000	0.000
59	A	57	TYR	0	0.041	0.017	25.794	0.002	0.002	0.000	0.000	0.000
60	A	58	VAL	0	-0.006	-0.013	24.266	0.006	0.006	0.000	0.000	0.000
61	A	59	TRP	0	-0.050	-0.023	26.192	0.007	0.007	0.000	0.000	0.000
62	A	60	GLU	-1	-0.826	-0.925	27.751	0.005	0.005	0.000	0.000	0.000
63	A	61	LEU	0	-0.023	0.001	21.633	0.006	0.006	0.000	0.000	0.000
64	A	62	MET	0	0.024	0.014	24.764	0.010	0.010	0.000	0.000	0.000
65	A	63	ARG	1	0.766	0.844	25.908	-0.013	-0.013	0.000	0.000	0.000
66	A	64	ARG	1	0.856	0.932	25.017	-0.025	-0.025	0.000	0.000	0.000
67	A	65	CYS	0	-0.069	-0.011	22.024	0.009	0.009	0.000	0.000	0.000
68	A	66	GLY	0	-0.051	-0.021	24.519	0.009	0.009	0.000	0.000	0.000
69	A	67	VAL	0	-0.043	-0.013	25.608	0.004	0.004	0.000	0.000	0.000
70	A	68	SER	0	0.026	0.003	28.452	-0.006	-0.006	0.000	0.000	0.000
71	A	69	GLU	-1	-0.622	-0.811	31.762	0.025	0.025	0.000	0.000	0.000
72	A	70	GLU	-1	-0.905	-0.922	33.920	0.040	0.040	0.000	0.000	0.000
73	A	71	TYR	0	-0.053	-0.095	29.731	0.000	0.000	0.000	0.000	0.000
74	A	72	ILE	0	-0.025	-0.001	29.603	0.001	0.001	0.000	0.000	0.000
75	A	73	THR	0	-0.016	-0.019	31.661	-0.002	-0.002	0.000	0.000	0.000
76	A	74	GLY	0	0.002	0.023	34.975	-0.002	-0.002	0.000	0.000	0.000
77	A	75	SER	0	-0.015	-0.011	36.693	0.000	0.000	0.000	0.000	0.000
78	A	76	ARG	1	0.842	0.988	32.912	-0.045	-0.045	0.000	0.000	0.000
79	A	77	SER	0	0.010	0.009	33.586	-0.002	-0.002	0.000	0.000	0.000
80	A	78	ASN	0	0.047	0.024	31.514	0.004	0.004	0.000	0.000	0.000
81	A	79	LYS	1	0.862	0.928	28.009	-0.055	-0.055	0.000	0.000	0.000
82	A	80	GLU	-1	-0.849	-0.933	28.422	0.051	0.051	0.000	0.000	0.000
83	A	81	LYS	1	0.808	0.886	28.457	-0.021	-0.021	0.000	0.000	0.000
84	A	82	TRP	0	-0.025	-0.023	20.955	0.001	0.001	0.000	0.000	0.000
85	A	83	LEU	0	0.000	-0.006	24.225	0.006	0.006	0.000	0.000	0.000
86	A	84	ALA	0	-0.042	-0.005	23.756	0.012	0.012	0.000	0.000	0.000
87	A	85	LEU	0	0.032	0.013	22.056	0.008	0.008	0.000	0.000	0.000
88	A	86	ALA	0	0.003	-0.006	19.749	0.007	0.007	0.000	0.000	0.000
89	A	87	LYS	1	0.927	0.972	18.893	-0.083	-0.083	0.000	0.000	0.000
90	A	88	VAL	0	-0.014	-0.031	19.190	0.020	0.020	0.000	0.000	0.000
91	A	89	PHE	0	0.046	0.030	16.212	0.000	0.000	0.000	0.000	0.000
92	A	90	PRO	0	0.042	0.015	13.553	-0.012	-0.012	0.000	0.000	0.000
93	A	91	ARG	1	0.873	0.939	14.388	-0.095	-0.095	0.000	0.000	0.000
94	A	92	PHE	0	-0.042	-0.025	16.842	-0.017	-0.017	0.000	0.000	0.000
95	A	93	VAL	0	-0.011	0.007	11.050	-0.030	-0.030	0.000	0.000	0.000
96	A	94	GLY	0	0.004	-0.001	14.235	0.000	0.000	0.000	0.000	0.000
97	A	95	ASN	0	-0.006	-0.005	15.416	-0.018	-0.018	0.000	0.000	0.000
98	A	96	PRO	0	0.091	0.043	18.194	0.000	0.000	0.000	0.000	0.000
99	A	97	THR	0	0.034	0.020	19.611	-0.004	-0.004	0.000	0.000	0.000
100	A	98	TYR	0	-0.047	-0.027	11.380	0.019	0.019	0.000	0.000	0.000
101	A	99	GLU	-1	-0.839	-0.890	14.615	-0.156	-0.156	0.000	0.000	0.000
102	A	100	TRP	0	0.007	-0.010	16.812	-0.003	-0.003	0.000	0.000	0.000
103	A	101	ILE	0	0.029	0.034	19.719	0.000	0.000	0.000	0.000	0.000
104	A	102	HIS	0	-0.011	-0.009	13.767	0.026	0.026	0.000	0.000	0.000
105	A	103	LEU	0	-0.010	-0.006	17.492	-0.008	-0.008	0.000	0.000	0.000
106	A	104	ASP	-1	-0.761	-0.815	18.885	-0.050	-0.050	0.000	0.000	0.000
107	A	105	LEU	0	0.001	0.001	18.494	0.001	0.001	0.000	0.000	0.000
108	A	106	TRP	0	-0.026	-0.017	10.892	-0.022	-0.022	0.000	0.000	0.000
109	A	107	ARG	1	0.828	0.908	15.752	0.165	0.165	0.000	0.000	0.000
110	A	108	ARG	1	0.927	0.967	21.384	0.063	0.063	0.000	0.000	0.000
111	A	109	PHE	0	0.015	0.013	22.295	0.005	0.005	0.000	0.000	0.000
112	A	110	ASN	0	-0.070	-0.041	19.850	-0.001	-0.001	0.000	0.000	0.000
113	A	111	ILE	0	-0.019	0.005	18.058	0.003	0.003	0.000	0.000	0.000
114	A	112	LYS	1	0.931	0.960	13.172	0.118	0.118	0.000	0.000	0.000
115	A	113	LYS	1	0.834	0.904	13.191	-0.119	-0.119	0.000	0.000	0.000
116	A	114	VAL	0	0.022	0.006	9.594	-0.030	-0.030	0.000	0.000	0.000
117	A	115	ILE	0	-0.032	-0.010	12.970	0.030	0.030	0.000	0.000	0.000
118	A	116	SER	0	0.023	0.003	14.152	0.021	0.021	0.000	0.000	0.000
119	A	117	GLU	-1	-0.926	-0.971	16.756	0.161	0.161	0.000	0.000	0.000
120	A	118	GLU	-1	-0.960	-0.976	14.053	0.334	0.334	0.000	0.000	0.000
121	A	119	THR	0	-0.043	-0.012	14.738	-0.013	-0.013	0.000	0.000	0.000
122	A	120	ALA	0	-0.030	-0.006	17.813	-0.024	-0.024	0.000	0.000	0.000
123	A	121	GLU	-1	-0.797	-0.906	21.013	0.053	0.053	0.000	0.000	0.000
124	A	122	GLU	-1	-0.813	-0.884	18.852	0.100	0.100	0.000	0.000	0.000
125	A	123	ILE	0	0.041	0.026	19.069	-0.012	-0.012	0.000	0.000	0.000
126	A	124	TRP	0	-0.005	0.007	21.494	-0.013	-0.013	0.000	0.000	0.000
127	A	125	GLU	-1	-0.930	-0.973	24.892	0.033	0.033	0.000	0.000	0.000
128	A	126	GLU	-1	-0.932	-0.980	20.685	0.038	0.038	0.000	0.000	0.000
129	A	127	THR	0	-0.048	-0.051	23.466	-0.009	-0.009	0.000	0.000	0.000
130	A	128	LYS	1	0.986	1.004	25.985	-0.029	-0.029	0.000	0.000	0.000
131	A	129	LYS	1	0.898	0.950	28.541	-0.030	-0.030	0.000	0.000	0.000
132	A	130	LYS	1	0.917	0.960	23.253	0.005	0.005	0.000	0.000	0.000
133	A	131	LEU	0	0.047	0.010	28.680	-0.004	-0.004	0.000	0.000	0.000
134	A	132	PRO	0	-0.020	-0.008	30.802	-0.002	-0.002	0.000	0.000	0.000
135	A	133	GLU	-1	-0.953	-0.955	32.277	-0.017	-0.017	0.000	0.000	0.000
136	A	134	MET	0	-0.103	-0.026	27.622	-0.004	-0.004	0.000	0.000	0.000
137	A	135	THR	0	0.037	0.004	32.801	0.003	0.003	0.000	0.000	0.000
138	A	136	PRO	0	0.059	0.015	34.686	-0.004	-0.004	0.000	0.000	0.000
139	A	137	GLN	0	0.044	0.024	35.384	-0.004	-0.004	0.000	0.000	0.000
140	A	138	LYS	1	0.818	0.934	31.991	0.022	0.022	0.000	0.000	0.000
141	A	139	LEU	0	-0.020	-0.010	29.692	-0.004	-0.004	0.000	0.000	0.000
142	A	140	LEU	0	-0.016	-0.006	32.245	-0.005	-0.005	0.000	0.000	0.000
143	A	141	ARG	1	0.951	0.977	34.498	0.024	0.024	0.000	0.000	0.000
144	A	142	ASP	-1	-0.912	-0.964	29.936	-0.040	-0.040	0.000	0.000	0.000
145	A	143	MET	0	-0.183	-0.069	27.635	-0.005	-0.005	0.000	0.000	0.000
146	A	144	LYS	1	0.887	0.953	30.414	0.061	0.061	0.000	0.000	0.000
147	A	145	VAL	0	0.006	0.018	32.907	-0.002	-0.002	0.000	0.000	0.000
148	A	146	GLU	-1	-0.773	-0.843	34.969	-0.040	-0.040	0.000	0.000	0.000
149	A	147	ILE	0	-0.017	-0.022	37.752	0.003	0.003	0.000	0.000	0.000
150	A	148	LEU	0	-0.023	0.000	36.084	-0.003	-0.003	0.000	0.000	0.000
151	A	149	CYS	0	-0.014	0.000	38.717	0.002	0.002	0.000	0.000	0.000
152	A	150	THR	0	0.017	0.025	39.228	-0.001	-0.001	0.000	0.000	0.000
153	A	151	THR	0	-0.020	-0.021	40.138	-0.001	-0.001	0.000	0.000	0.000
154	A	152	ASP	-1	-0.850	-0.928	42.342	-0.014	-0.014	0.000	0.000	0.000
155	A	153	ASP	-1	-0.743	-0.795	45.764	-0.009	-0.009	0.000	0.000	0.000
156	A	154	PRO	0	0.070	0.044	48.553	0.000	0.000	0.000	0.000	0.000
157	A	155	VAL	0	0.075	0.024	51.855	0.000	0.000	0.000	0.000	0.000
158	A	156	SER	0	-0.100	-0.041	48.867	0.001	0.001	0.000	0.000	0.000
159	A	157	THR	0	-0.002	-0.032	51.565	-0.001	-0.001	0.000	0.000	0.000
160	A	158	LEU	0	0.018	0.017	48.697	0.000	0.000	0.000	0.000	0.000
161	A	159	GLU	-1	-0.880	-0.944	50.603	-0.007	-0.007	0.000	0.000	0.000
162	A	160	HIS	0	0.018	-0.017	46.330	-0.001	-0.001	0.000	0.000	0.000
163	A	161	HIS	0	0.033	0.024	44.225	0.000	0.000	0.000	0.000	0.000
164	A	162	ARG	1	0.914	0.968	47.620	0.010	0.010	0.000	0.000	0.000
165	A	163	LYS	1	0.965	0.979	48.627	0.008	0.008	0.000	0.000	0.000
166	A	164	ALA	0	0.002	0.005	44.560	0.000	0.000	0.000	0.000	0.000
167	A	165	LYS	1	0.921	0.979	46.305	0.020	0.020	0.000	0.000	0.000
168	A	166	GLU	-1	-1.016	-1.013	48.285	-0.013	-0.013	0.000	0.000	0.000
169	A	167	ALA	0	-0.008	-0.009	47.620	0.000	0.000	0.000	0.000	0.000
170	A	168	VAL	0	-0.050	-0.010	41.616	0.000	0.000	0.000	0.000	0.000
171	A	169	GLU	-1	-0.920	-0.943	43.012	-0.023	-0.023	0.000	0.000	0.000
172	A	170	GLY	0	-0.092	-0.065	40.666	-0.001	-0.001	0.000	0.000	0.000
173	A	171	VAL	0	-0.012	-0.004	38.462	-0.002	-0.002	0.000	0.000	0.000
174	A	172	THR	0	-0.052	-0.016	40.886	0.003	0.003	0.000	0.000	0.000
175	A	173	ILE	0	0.008	-0.006	40.690	-0.002	-0.002	0.000	0.000	0.000
176	A	174	LEU	0	-0.017	-0.015	42.714	0.002	0.002	0.000	0.000	0.000
177	A	175	PRO	0	0.033	0.045	43.287	-0.001	-0.001	0.000	0.000	0.000
178	A	176	THR	0	-0.013	-0.018	42.653	-0.002	-0.002	0.000	0.000	0.000
179	A	177	TRP	0	0.034	0.008	45.205	0.001	0.001	0.000	0.000	0.000
180	A	178	ARG	1	0.863	0.933	38.809	0.018	0.018	0.000	0.000	0.000
181	A	179	PRO	0	-0.034	0.004	46.707	0.001	0.001	0.000	0.000	0.000
182	A	180	ASP	-1	-0.824	-0.931	44.789	-0.014	-0.014	0.000	0.000	0.000
183	A	181	ARG	1	0.905	0.950	45.819	0.007	0.007	0.000	0.000	0.000
184	A	182	ALA	0	0.060	0.028	50.241	0.001	0.001	0.000	0.000	0.000
185	A	183	MET	0	-0.016	0.024	48.826	0.000	0.000	0.000	0.000	0.000
186	A	184	ASN	0	-0.077	-0.054	47.401	0.000	0.000	0.000	0.000	0.000
187	A	185	VAL	0	0.076	0.033	51.615	0.001	0.001	0.000	0.000	0.000
188	A	186	ASP	-1	-0.865	-0.928	51.479	-0.005	-0.005	0.000	0.000	0.000
189	A	187	LYS	1	0.825	0.911	46.361	0.005	0.005	0.000	0.000	0.000
190	A	188	GLU	-1	-0.882	-0.949	51.610	0.002	0.002	0.000	0.000	0.000
191	A	189	GLY	0	0.021	0.008	52.628	0.000	0.000	0.000	0.000	0.000
192	A	190	TRP	0	-0.064	-0.030	53.877	0.000	0.000	0.000	0.000	0.000
193	A	191	ARG	1	0.985	0.989	55.212	0.001	0.001	0.000	0.000	0.000
194	A	192	GLU	-1	-0.886	-0.938	55.604	-0.001	-0.001	0.000	0.000	0.000
195	A	193	TYR	0	-0.279	-0.208	51.660	-0.001	-0.001	0.000	0.000	0.000
196	A	194	VAL	0	-0.012	0.004	55.919	0.000	0.000	0.000	0.000	0.000
197	A	195	GLU	-1	-0.842	-0.936	58.663	-0.003	-0.003	0.000	0.000	0.000
198	A	196	LYS	1	0.932	0.963	52.869	0.003	0.003	0.000	0.000	0.000
199	A	197	MET	0	-0.061	-0.017	55.969	0.000	0.000	0.000	0.000	0.000
200	A	198	GLY	0	0.067	0.045	58.563	0.000	0.000	0.000	0.000	0.000
201	A	199	GLU	-1	-0.970	-0.975	61.014	-0.003	-0.003	0.000	0.000	0.000
202	A	200	ARG	1	0.838	0.913	53.447	0.005	0.005	0.000	0.000	0.000
203	A	201	TYR	0	-0.032	-0.025	55.004	-0.001	-0.001	0.000	0.000	0.000
204	A	202	GLY	0	-0.042	-0.015	61.730	0.000	0.000	0.000	0.000	0.000
205	A	203	GLU	-1	-0.893	-0.973	63.831	-0.008	-0.008	0.000	0.000	0.000
206	A	204	ASP	-1	-0.854	-0.907	65.566	-0.004	-0.004	0.000	0.000	0.000
207	A	205	THR	0	0.033	0.010	60.828	0.000	0.000	0.000	0.000	0.000
208	A	206	SER	0	-0.090	-0.021	63.505	0.000	0.000	0.000	0.000	0.000
209	A	207	THR	0	0.033	-0.045	65.639	0.000	0.000	0.000	0.000	0.000
210	A	208	LEU	0	0.001	-0.016	61.022	0.000	0.000	0.000	0.000	0.000
211	A	209	ASP	-1	-0.833	-0.909	63.279	-0.008	-0.008	0.000	0.000	0.000
212	A	210	GLY	0	0.051	0.055	64.830	0.000	0.000	0.000	0.000	0.000
213	A	211	PHE	0	0.013	-0.007	56.320	0.000	0.000	0.000	0.000	0.000
214	A	212	LEU	0	-0.041	-0.029	59.344	-0.001	-0.001	0.000	0.000	0.000
215	A	213	ASN	0	-0.031	-0.015	60.630	-0.001	-0.001	0.000	0.000	0.000
216	A	214	ALA	0	-0.014	-0.010	60.206	0.000	0.000	0.000	0.000	0.000
217	A	215	LEU	0	-0.056	-0.037	54.849	-0.001	-0.001	0.000	0.000	0.000
218	A	216	TRP	0	0.030	0.003	56.639	-0.001	-0.001	0.000	0.000	0.000
219	A	217	LYS	1	0.939	0.982	58.598	0.008	0.008	0.000	0.000	0.000
220	A	218	SER	0	-0.037	-0.023	54.172	-0.001	-0.001	0.000	0.000	0.000
221	A	219	HIS	0	-0.001	-0.007	53.267	0.000	0.000	0.000	0.000	0.000
222	A	220	GLU	-1	-0.818	-0.959	54.650	-0.013	-0.013	0.000	0.000	0.000
223	A	221	HIS	0	-0.004	0.012	54.794	-0.001	-0.001	0.000	0.000	0.000
224	A	222	PHE	0	0.017	-0.017	47.909	-0.001	-0.001	0.000	0.000	0.000
225	A	223	LYS	1	0.783	0.944	51.851	0.014	0.014	0.000	0.000	0.000
226	A	224	GLU	-1	-0.986	-0.985	53.381	-0.013	-0.013	0.000	0.000	0.000
227	A	225	HIS	0	-0.100	-0.045	50.350	0.001	0.001	0.000	0.000	0.000
228	A	226	GLY	0	-0.020	-0.012	49.488	-0.001	-0.001	0.000	0.000	0.000
229	A	227	CYS	0	-0.063	0.003	47.679	-0.002	-0.002	0.000	0.000	0.000
230	A	228	VAL	0	-0.004	-0.001	46.252	0.000	0.000	0.000	0.000	0.000
231	A	229	ALA	0	0.025	-0.016	44.478	-0.001	-0.001	0.000	0.000	0.000
232	A	230	SER	0	0.006	0.028	46.400	0.002	0.002	0.000	0.000	0.000
233	A	231	ASP	-1	-0.843	-0.915	40.559	-0.025	-0.025	0.000	0.000	0.000
234	A	232	HIS	1	0.918	0.969	43.695	0.019	0.019	0.000	0.000	0.000
235	A	233	ALA	0	0.003	0.022	42.148	-0.002	-0.002	0.000	0.000	0.000
236	A	234	LEU	0	-0.011	-0.013	42.910	0.002	0.002	0.000	0.000	0.000
237	A	235	LEU	0	-0.003	0.018	41.429	-0.001	-0.001	0.000	0.000	0.000
238	A	236	GLU	-1	-0.833	-0.954	43.281	-0.014	-0.014	0.000	0.000	0.000
239	A	237	PRO	0	-0.049	-0.016	44.540	0.001	0.001	0.000	0.000	0.000
240	A	238	SER	0	0.032	0.023	47.626	0.000	0.000	0.000	0.000	0.000
241	A	239	VAL	0	-0.024	-0.004	50.803	0.001	0.001	0.000	0.000	0.000
242	A	240	TYR	0	-0.044	-0.033	53.349	-0.001	-0.001	0.000	0.000	0.000
243	A	241	TYR	0	-0.025	-0.019	56.879	0.000	0.000	0.000	0.000	0.000
244	A	242	VAL	0	-0.066	-0.024	59.183	0.001	0.001	0.000	0.000	0.000
245	A	243	ASP	-1	-0.850	-0.939	61.705	-0.008	-0.008	0.000	0.000	0.000
246	A	244	GLU	-1	-0.855	-0.929	64.552	-0.009	-0.009	0.000	0.000	0.000
247	A	245	ASN	0	0.041	0.012	65.800	0.000	0.000	0.000	0.000	0.000
248	A	246	ARG	1	0.868	0.954	62.950	0.008	0.008	0.000	0.000	0.000
249	A	247	ALA	0	0.027	0.013	61.936	0.000	0.000	0.000	0.000	0.000
250	A	248	ARG	1	0.827	0.901	63.316	0.008	0.008	0.000	0.000	0.000
251	A	249	ALA	0	0.000	0.001	65.938	0.000	0.000	0.000	0.000	0.000
252	A	250	VAL	0	-0.033	-0.014	60.229	0.000	0.000	0.000	0.000	0.000
253	A	251	HIS	0	-0.001	0.010	61.742	0.000	0.000	0.000	0.000	0.000
254	A	252	GLU	-1	-0.910	-0.951	62.780	-0.004	-0.004	0.000	0.000	0.000
255	A	253	LYS	1	0.883	0.950	64.033	0.004	0.004	0.000	0.000	0.000
256	A	254	ALA	0	0.002	0.006	59.834	0.000	0.000	0.000	0.000	0.000
257	A	255	PHE	0	-0.081	-0.023	61.440	0.000	0.000	0.000	0.000	0.000
258	A	256	SER	0	-0.078	-0.045	63.691	0.000	0.000	0.000	0.000	0.000
259	A	257	GLY	0	-0.018	-0.024	61.764	0.000	0.000	0.000	0.000	0.000
260	A	258	GLU	-1	-0.909	-0.924	62.588	-0.002	-0.002	0.000	0.000	0.000
261	A	259	LYS	1	0.865	0.923	57.752	-0.001	-0.001	0.000	0.000	0.000
262	A	260	LEU	0	0.059	0.024	58.250	0.000	0.000	0.000	0.000	0.000
263	A	261	THR	0	-0.058	-0.039	58.715	0.000	0.000	0.000	0.000	0.000
264	A	262	GLN	0	0.040	0.013	51.696	0.000	0.000	0.000	0.000	0.000
265	A	263	ASP	-1	-0.903	-0.961	56.418	-0.006	-0.006	0.000	0.000	0.000
266	A	264	GLU	-1	-0.838	-0.885	58.864	-0.005	-0.005	0.000	0.000	0.000
267	A	265	ILE	0	0.010	0.015	53.393	-0.001	-0.001	0.000	0.000	0.000
268	A	266	ASN	0	-0.047	-0.030	53.342	-0.001	-0.001	0.000	0.000	0.000
269	A	267	ASP	-1	-0.814	-0.920	55.371	-0.009	-0.009	0.000	0.000	0.000
270	A	268	TYR	0	-0.004	-0.005	56.055	-0.001	-0.001	0.000	0.000	0.000
271	A	269	LYS	1	0.958	0.971	49.243	0.008	0.008	0.000	0.000	0.000
272	A	270	ALA	0	-0.025	-0.007	53.971	-0.001	-0.001	0.000	0.000	0.000
273	A	271	PHE	0	-0.022	-0.020	55.175	-0.001	-0.001	0.000	0.000	0.000
274	A	272	MET	0	0.040	0.027	54.688	0.000	0.000	0.000	0.000	0.000
275	A	273	MET	0	-0.032	-0.005	49.511	-0.001	-0.001	0.000	0.000	0.000
276	A	274	VAL	0	0.026	0.008	53.208	-0.001	-0.001	0.000	0.000	0.000
277	A	275	GLN	0	0.038	0.005	55.885	0.000	0.000	0.000	0.000	0.000
278	A	276	PHE	0	0.015	-0.009	51.396	0.000	0.000	0.000	0.000	0.000
279	A	277	GLY	0	-0.003	0.008	52.841	-0.001	-0.001	0.000	0.000	0.000
280	A	278	LYS	1	0.965	0.973	53.797	0.012	0.012	0.000	0.000	0.000
281	A	279	MET	0	-0.013	0.011	55.315	0.000	0.000	0.000	0.000	0.000
282	A	280	ASN	0	0.008	-0.009	50.008	0.000	0.000	0.000	0.000	0.000
283	A	281	GLN	0	-0.011	-0.013	53.524	-0.001	-0.001	0.000	0.000	0.000
284	A	282	GLU	-1	-0.984	-0.982	55.493	-0.015	-0.015	0.000	0.000	0.000
285	A	283	THR	0	-0.056	-0.025	53.161	0.000	0.000	0.000	0.000	0.000
286	A	284	ASN	0	-0.055	-0.013	52.272	-0.001	-0.001	0.000	0.000	0.000
287	A	285	TRP	0	0.016	0.010	49.131	-0.001	-0.001	0.000	0.000	0.000
288	A	286	VAL	0	-0.023	-0.004	43.431	0.000	0.000	0.000	0.000	0.000
289	A	287	THR	0	-0.018	-0.016	46.587	0.002	0.002	0.000	0.000	0.000
290	A	288	GLN	0	0.031	0.033	39.858	-0.004	-0.004	0.000	0.000	0.000
291	A	289	LEU	0	0.012	-0.004	42.600	0.002	0.002	0.000	0.000	0.000
292	A	290	HIS	1	0.821	0.898	36.529	0.026	0.026	0.000	0.000	0.000
293	A	291	ILE	0	0.012	-0.003	39.906	0.002	0.002	0.000	0.000	0.000
294	A	292	GLY	0	0.014	-0.015	38.658	-0.002	-0.002	0.000	0.000	0.000
295	A	293	ALA	0	-0.014	-0.014	37.722	0.000	0.000	0.000	0.000	0.000
296	A	294	LEU	0	-0.020	-0.013	38.332	0.001	0.001	0.000	0.000	0.000
297	A	295	ARG	1	0.903	0.938	38.627	0.012	0.012	0.000	0.000	0.000
298	A	296	ASP	-1	-0.854	-0.939	39.577	0.000	0.000	0.000	0.000	0.000
299	A	297	TYR	0	-0.030	-0.004	38.107	0.001	0.001	0.000	0.000	0.000
300	A	298	ARG	1	0.923	0.965	34.019	-0.016	-0.016	0.000	0.000	0.000
301	A	299	ASP	-1	-0.800	-0.910	39.276	0.007	0.007	0.000	0.000	0.000
302	A	300	SER	0	-0.063	-0.040	38.869	0.000	0.000	0.000	0.000	0.000
303	A	301	LEU	0	-0.029	-0.019	34.773	0.002	0.002	0.000	0.000	0.000
304	A	302	PHE	0	0.031	0.036	39.317	0.000	0.000	0.000	0.000	0.000
305	A	303	LYS	1	0.937	0.953	42.297	-0.009	-0.009	0.000	0.000	0.000
306	A	304	THR	0	-0.073	-0.019	40.108	0.001	0.001	0.000	0.000	0.000
307	A	305	LEU	0	-0.045	-0.029	36.703	0.000	0.000	0.000	0.000	0.000
308	A	306	GLY	0	0.002	0.023	40.803	-0.001	-0.001	0.000	0.000	0.000
309	A	307	PRO	0	-0.005	-0.010	40.149	0.001	0.001	0.000	0.000	0.000
310	A	308	ASP	-1	-0.925	-0.930	36.855	-0.006	-0.006	0.000	0.000	0.000
311	A	309	SER	0	0.008	-0.020	35.860	0.001	0.001	0.000	0.000	0.000
312	A	310	GLY	0	0.048	0.029	32.994	0.004	0.004	0.000	0.000	0.000
313	A	311	GLY	0	-0.081	-0.041	33.337	0.002	0.002	0.000	0.000	0.000
314	A	312	ASP	-1	-0.811	-0.894	34.975	-0.004	-0.004	0.000	0.000	0.000
315	A	313	ILE	0	-0.025	-0.011	33.947	0.000	0.000	0.000	0.000	0.000
316	A	314	SER	0	0.018	0.012	33.539	0.000	0.000	0.000	0.000	0.000
317	A	315	THR	0	0.002	-0.010	35.655	0.002	0.002	0.000	0.000	0.000
318	A	316	ASN	0	0.081	0.038	36.806	0.000	0.000	0.000	0.000	0.000
319	A	317	PHE	0	-0.092	-0.039	38.445	-0.001	-0.001	0.000	0.000	0.000
320	A	318	LEU	0	0.029	0.012	40.188	0.001	0.001	0.000	0.000	0.000
321	A	319	ARG	1	0.943	0.980	43.625	0.012	0.012	0.000	0.000	0.000
322	A	320	ILE	0	0.011	0.016	40.574	0.000	0.000	0.000	0.000	0.000
323	A	321	ALA	0	0.034	0.010	45.141	0.000	0.000	0.000	0.000	0.000
324	A	322	GLU	-1	-0.926	-0.984	47.137	-0.017	-0.017	0.000	0.000	0.000
325	A	323	GLY	0	-0.023	0.005	48.981	0.001	0.001	0.000	0.000	0.000
326	A	324	LEU	0	0.040	0.004	44.700	0.000	0.000	0.000	0.000	0.000
327	A	325	ARG	1	0.922	0.977	49.299	0.018	0.018	0.000	0.000	0.000
328	A	326	TYR	0	0.011	0.015	51.896	0.000	0.000	0.000	0.000	0.000
329	A	327	PHE	0	0.063	0.017	49.110	0.000	0.000	0.000	0.000	0.000
330	A	328	LEU	0	-0.002	-0.015	47.252	0.000	0.000	0.000	0.000	0.000
331	A	329	ASN	0	-0.048	-0.025	51.495	-0.001	-0.001	0.000	0.000	0.000
332	A	330	GLU	-1	-0.963	-0.974	54.740	-0.015	-0.015	0.000	0.000	0.000
333	A	331	PHE	0	-0.051	-0.019	52.684	0.000	0.000	0.000	0.000	0.000
334	A	332	ASP	-1	-0.890	-0.935	52.693	-0.025	-0.025	0.000	0.000	0.000
335	A	333	GLY	0	-0.017	-0.005	52.393	0.001	0.001	0.000	0.000	0.000
336	A	334	LYS	1	0.855	0.924	53.776	0.018	0.018	0.000	0.000	0.000
337	A	335	LEU	0	0.012	0.013	50.276	0.000	0.000	0.000	0.000	0.000
338	A	336	LYS	1	0.905	0.964	46.250	0.030	0.030	0.000	0.000	0.000
339	A	337	ILE	0	0.005	0.008	44.898	0.001	0.001	0.000	0.000	0.000
340	A	338	VAL	0	0.032	0.024	39.377	-0.002	-0.002	0.000	0.000	0.000
341	A	339	LEU	0	-0.042	-0.020	40.644	0.002	0.002	0.000	0.000	0.000
342	A	340	TYR	0	-0.015	-0.036	35.353	-0.004	-0.004	0.000	0.000	0.000
343	A	341	VAL	0	0.000	0.002	34.901	0.003	0.003	0.000	0.000	0.000
344	A	342	LEU	0	-0.034	-0.005	32.762	-0.002	-0.002	0.000	0.000	0.000
345	A	343	ASP	-1	-0.838	-0.922	32.861	-0.026	-0.026	0.000	0.000	0.000
346	A	344	PRO	0	0.029	0.009	29.457	-0.001	-0.001	0.000	0.000	0.000
347	A	345	THR	0	-0.023	-0.008	32.422	-0.003	-0.003	0.000	0.000	0.000
348	A	346	HIS	0	-0.040	-0.020	34.565	0.000	0.000	0.000	0.000	0.000
349	A	347	LEU	0	-0.020	-0.007	32.043	0.001	0.001	0.000	0.000	0.000
350	A	348	PRO	0	0.044	0.026	35.371	0.000	0.000	0.000	0.000	0.000
351	A	349	THR	0	0.010	0.017	38.317	0.001	0.001	0.000	0.000	0.000
352	A	350	ILE	0	0.046	0.019	36.616	0.000	0.000	0.000	0.000	0.000
353	A	351	SER	0	-0.017	-0.012	37.198	-0.002	-0.002	0.000	0.000	0.000
354	A	352	THR	0	-0.079	-0.043	39.586	0.000	0.000	0.000	0.000	0.000
355	A	353	ILE	0	-0.014	-0.011	42.723	0.001	0.001	0.000	0.000	0.000
356	A	354	ALA	0	-0.005	-0.012	41.373	0.001	0.001	0.000	0.000	0.000
357	A	355	ARG	1	0.826	0.916	41.083	0.041	0.041	0.000	0.000	0.000
358	A	356	ALA	0	-0.073	-0.041	44.157	0.000	0.000	0.000	0.000	0.000
359	A	357	PHE	0	-0.021	0.005	46.900	0.002	0.002	0.000	0.000	0.000
360	A	358	PRO	0	0.033	0.011	46.797	-0.001	-0.001	0.000	0.000	0.000
361	A	359	ASN	0	-0.039	-0.017	47.077	-0.001	-0.001	0.000	0.000	0.000
362	A	360	VAL	0	-0.029	-0.013	43.337	0.001	0.001	0.000	0.000	0.000
363	A	361	TYR	0	0.020	0.009	40.592	-0.001	-0.001	0.000	0.000	0.000
364	A	362	VAL	0	0.011	0.002	35.690	0.002	0.002	0.000	0.000	0.000
365	A	363	GLY	0	0.053	0.023	36.309	-0.003	-0.003	0.000	0.000	0.000
366	A	364	ALA	0	-0.008	0.015	30.882	-0.003	-0.003	0.000	0.000	0.000
367	A	365	PRO	0	-0.016	-0.017	27.859	0.004	0.004	0.000	0.000	0.000
368	A	366	TRP	0	0.017	0.000	30.188	0.001	0.001	0.000	0.000	0.000
369	A	367	TRP	0	0.032	0.027	30.098	0.000	0.000	0.000	0.000	0.000
370	A	368	PHE	0	-0.037	-0.016	27.698	-0.002	-0.002	0.000	0.000	0.000
371	A	369	ASN	0	-0.055	-0.038	26.460	-0.004	-0.004	0.000	0.000	0.000
372	A	370	ASP	-1	-0.882	-0.937	26.253	-0.062	-0.062	0.000	0.000	0.000
373	A	371	SER	0	0.071	0.039	21.507	-0.001	-0.001	0.000	0.000	0.000
374	A	372	PRO	0	0.061	0.005	17.914	0.002	0.002	0.000	0.000	0.000
375	A	373	PHE	0	-0.017	0.005	20.252	-0.003	-0.003	0.000	0.000	0.000
376	A	374	GLY	0	0.017	0.003	21.635	0.003	0.003	0.000	0.000	0.000
377	A	375	MET	0	-0.005	-0.016	22.552	0.004	0.004	0.000	0.000	0.000
378	A	376	GLU	-1	-0.825	-0.912	21.071	-0.163	-0.163	0.000	0.000	0.000
379	A	377	MET	0	-0.071	-0.034	24.411	0.002	0.002	0.000	0.000	0.000
380	A	378	HIS	0	-0.019	-0.044	26.868	0.003	0.003	0.000	0.000	0.000
381	A	379	LEU	0	0.015	0.016	26.655	0.004	0.004	0.000	0.000	0.000
382	A	380	LYS	1	0.961	0.985	23.696	0.120	0.120	0.000	0.000	0.000
383	A	381	TYR	0	0.009	0.005	29.354	0.005	0.005	0.000	0.000	0.000
384	A	382	LEU	0	0.049	0.022	31.897	0.003	0.003	0.000	0.000	0.000
385	A	383	ALA	0	-0.041	-0.021	32.222	0.003	0.003	0.000	0.000	0.000
386	A	384	SER	0	-0.123	-0.052	33.754	0.002	0.002	0.000	0.000	0.000
387	A	385	VAL	0	-0.025	-0.016	35.538	0.004	0.004	0.000	0.000	0.000
388	A	386	ASP	-1	-0.796	-0.866	37.798	-0.041	-0.041	0.000	0.000	0.000
389	A	387	LEU	0	-0.059	-0.050	38.032	-0.003	-0.003	0.000	0.000	0.000
390	A	388	LEU	0	0.022	0.010	30.579	0.000	0.000	0.000	0.000	0.000
391	A	389	TYR	0	-0.023	-0.036	35.064	-0.001	-0.001	0.000	0.000	0.000
392	A	390	ASN	0	-0.002	0.009	37.187	0.001	0.001	0.000	0.000	0.000
393	A	391	LEU	0	-0.055	-0.012	32.259	0.002	0.002	0.000	0.000	0.000
394	A	392	ALA	0	0.004	0.002	36.371	0.000	0.000	0.000	0.000	0.000
395	A	393	GLY	0	0.061	0.008	34.395	0.001	0.001	0.000	0.000	0.000
396	A	394	MET	0	-0.105	-0.034	28.725	0.002	0.002	0.000	0.000	0.000
397	A	395	VAL	0	0.033	0.012	31.478	0.003	0.003	0.000	0.000	0.000
398	A	396	THR	0	-0.082	-0.109	29.549	-0.001	-0.001	0.000	0.000	0.000
399	A	397	ASP	-1	-0.775	-0.902	30.235	-0.029	-0.029	0.000	0.000	0.000
400	A	398	SER	0	-0.054	-0.034	28.973	0.005	0.005	0.000	0.000	0.000
401	A	399	ARG	1	0.950	0.981	31.497	0.010	0.010	0.000	0.000	0.000
402	A	400	LYS	1	0.822	0.924	25.303	0.014	0.014	0.000	0.000	0.000
403	A	401	LEU	0	0.051	0.046	30.125	-0.004	-0.004	0.000	0.000	0.000
404	A	402	LEU	0	0.034	0.014	26.318	-0.005	-0.005	0.000	0.000	0.000
405	A	403	SER	0	0.049	0.025	25.756	-0.005	-0.005	0.000	0.000	0.000
406	A	404	PHE	0	0.041	0.029	26.371	-0.009	-0.009	0.000	0.000	0.000
407	A	405	GLY	0	0.010	-0.002	26.710	-0.005	-0.005	0.000	0.000	0.000
408	A	406	SER	0	-0.058	-0.078	22.058	-0.010	-0.010	0.000	0.000	0.000
409	A	407	ARG	1	0.883	0.931	23.083	0.030	0.030	0.000	0.000	0.000
410	A	408	THR	0	0.043	0.009	25.214	-0.007	-0.007	0.000	0.000	0.000
411	A	409	GLU	-1	-0.890	-0.946	20.114	-0.157	-0.157	0.000	0.000	0.000
412	A	410	MET	0	-0.005	0.006	19.215	-0.011	-0.011	0.000	0.000	0.000
413	A	411	PHE	0	0.054	0.018	21.821	-0.010	-0.010	0.000	0.000	0.000
414	A	412	ARG	1	0.861	0.925	24.963	0.077	0.077	0.000	0.000	0.000
415	A	413	ARG	1	0.835	0.997	18.261	0.212	0.212	0.000	0.000	0.000
416	A	414	VAL	0	0.039	0.026	20.626	-0.009	-0.009	0.000	0.000	0.000
417	A	415	LEU	0	-0.013	0.007	22.535	-0.001	-0.001	0.000	0.000	0.000
418	A	416	SER	0	-0.061	-0.119	24.068	-0.002	-0.002	0.000	0.000	0.000
419	A	417	ASN	0	0.020	0.016	19.890	-0.028	-0.028	0.000	0.000	0.000
420	A	418	VAL	0	0.006	0.001	22.527	0.000	0.000	0.000	0.000	0.000
421	A	419	VAL	0	0.012	-0.024	25.168	0.004	0.004	0.000	0.000	0.000
422	A	420	GLY	0	0.008	0.004	24.648	0.003	0.003	0.000	0.000	0.000
423	A	421	GLU	-1	-0.902	-0.955	22.345	-0.153	-0.153	0.000	0.000	0.000
424	A	422	MET	0	-0.055	-0.004	25.099	0.009	0.009	0.000	0.000	0.000
425	A	423	VAL	0	-0.051	-0.009	28.041	0.007	0.007	0.000	0.000	0.000
426	A	424	GLU	-1	-0.871	-0.954	23.543	-0.183	-0.183	0.000	0.000	0.000
427	A	425	LYS	1	0.838	0.943	26.009	0.120	0.120	0.000	0.000	0.000
428	A	426	GLY	0	-0.026	-0.011	29.087	0.008	0.008	0.000	0.000	0.000
429	A	427	GLN	0	-0.043	-0.032	30.714	0.001	0.001	0.000	0.000	0.000
430	A	428	ILE	0	-0.008	-0.007	31.706	0.005	0.005	0.000	0.000	0.000
431	A	429	PRO	0	0.028	0.023	32.765	-0.006	-0.006	0.000	0.000	0.000
432	A	430	ILE	0	0.022	-0.013	30.210	-0.002	-0.002	0.000	0.000	0.000
433	A	431	LYS	1	0.831	0.919	32.810	0.059	0.059	0.000	0.000	0.000
434	A	432	GLU	-1	-0.772	-0.911	35.788	-0.067	-0.067	0.000	0.000	0.000
435	A	433	ALA	0	-0.002	0.017	30.695	0.000	0.000	0.000	0.000	0.000
436	A	434	ARG	1	0.890	0.945	29.724	0.099	0.099	0.000	0.000	0.000
437	A	435	GLU	-1	-0.809	-0.888	32.771	-0.062	-0.062	0.000	0.000	0.000
438	A	436	LEU	0	-0.047	-0.006	32.558	0.003	0.003	0.000	0.000	0.000
439	A	437	VAL	0	0.005	-0.018	28.572	0.001	0.001	0.000	0.000	0.000
440	A	438	LYS	1	0.938	0.974	31.721	0.063	0.063	0.000	0.000	0.000
441	A	439	HIS	0	-0.058	-0.006	33.785	0.006	0.006	0.000	0.000	0.000
442	A	440	VAL	0	0.014	0.000	32.282	0.003	0.003	0.000	0.000	0.000
443	A	441	SER	0	-0.052	-0.037	30.516	0.000	0.000	0.000	0.000	0.000
444	A	442	TYR	0	-0.073	-0.055	32.433	0.002	0.002	0.000	0.000	0.000
445	A	443	ASP	-1	-0.867	-0.934	35.642	-0.054	-0.054	0.000	0.000	0.000
446	A	444	GLY	0	0.019	0.017	37.902	0.003	0.003	0.000	0.000	0.000
447	A	445	PRO	0	0.027	0.008	35.338	0.004	0.004	0.000	0.000	0.000
448	A	446	LYS	1	0.817	0.888	38.612	0.045	0.045	0.000	0.000	0.000
449	A	447	ALA	0	0.018	0.012	40.699	0.003	0.003	0.000	0.000	0.000
450	A	448	LEU	0	-0.039	0.003	40.709	0.003	0.003	0.000	0.000	0.000
451	A	449	PHE	0	0.013	-0.007	39.140	0.003	0.003	0.000	0.000	0.000
452	A	450	PHE	0	-0.031	-0.014	40.046	0.002	0.002	0.000	0.000	0.000
453	A	451	NME	0	-0.009	0.013	45.288	0.000	0.000	0.000	0.000	0.000

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