FMO DATABASE

FMODB ID: 98K92

Calculation Name: 3PUJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3PUJ

Chain ID: A

ChEMBL ID:

UniProt ID: P70452

Base Structure: X-ray

Registration Date: 2023-09-23

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

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. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	533
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-11234614.362314
FMO2-HF: Nuclear repulsion	11019448.869387
FMO2-HF: Total energy	-215165.492927
FMO2-MP2: Total energy	-215787.972191

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:3:PRO)

Summations of interaction energy for fragment #1(A:3:PRO)

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.
-10.445	-2.639	2.117	-4.173	-5.747	-0.031

Interaction energy analysis for fragmet #1(A:3:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.036 / q_NPA : 0.011

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	5	GLY	0	0.013	0.029	3.609	-1.661	0.805	-0.023	-1.228	-1.214	0.001
4	A	6	LEU	0	0.039	0.016	5.819	0.199	0.199	0.000	0.000	0.000	0.000
5	A	7	LYS	1	0.856	0.920	7.855	0.575	0.575	0.000	0.000	0.000	0.000
6	A	8	ALA	0	0.007	0.009	8.084	0.094	0.094	0.000	0.000	0.000	0.000
7	A	9	VAL	0	0.028	0.018	7.499	0.124	0.124	0.000	0.000	0.000	0.000
8	A	10	VAL	0	0.029	-0.004	10.173	0.100	0.100	0.000	0.000	0.000	0.000
9	A	11	GLY	0	0.051	0.020	12.852	0.062	0.062	0.000	0.000	0.000	0.000
10	A	12	GLU	-1	-0.986	-0.989	11.909	-0.312	-0.312	0.000	0.000	0.000	0.000
11	A	13	LYS	1	0.937	0.973	13.185	0.339	0.339	0.000	0.000	0.000	0.000
12	A	14	ILE	0	0.040	0.029	16.737	0.039	0.039	0.000	0.000	0.000	0.000
13	A	15	MET	0	0.050	0.007	18.313	0.033	0.033	0.000	0.000	0.000	0.000
14	A	16	HIS	0	-0.106	-0.049	19.091	0.040	0.040	0.000	0.000	0.000	0.000
15	A	17	ASP	-1	-0.925	-0.968	19.130	-0.148	-0.148	0.000	0.000	0.000	0.000
16	A	18	VAL	0	-0.021	-0.016	21.692	0.009	0.009	0.000	0.000	0.000	0.000
17	A	19	ILE	0	0.014	0.010	22.978	0.015	0.015	0.000	0.000	0.000	0.000
18	A	20	LYS	1	0.932	0.969	21.639	0.122	0.122	0.000	0.000	0.000	0.000
19	A	21	LYS	1	0.951	0.997	24.937	0.125	0.125	0.000	0.000	0.000	0.000
20	A	22	VAL	0	-0.077	-0.039	26.605	0.012	0.012	0.000	0.000	0.000	0.000
21	A	23	LYS	1	0.919	0.948	28.502	0.074	0.074	0.000	0.000	0.000	0.000
22	A	24	LYS	1	0.879	0.952	29.890	0.065	0.065	0.000	0.000	0.000	0.000
23	A	25	LYS	1	0.996	0.996	29.083	0.060	0.060	0.000	0.000	0.000	0.000
24	A	26	GLY	0	0.024	0.020	34.445	0.003	0.003	0.000	0.000	0.000	0.000
25	A	27	GLU	-1	-0.978	-0.983	35.917	-0.048	-0.048	0.000	0.000	0.000	0.000
26	A	28	TRP	0	-0.012	0.010	31.772	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	29	LYS	1	0.834	0.933	32.053	0.073	0.073	0.000	0.000	0.000	0.000
28	A	30	VAL	0	0.022	0.017	32.902	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	31	LEU	0	-0.009	0.006	25.635	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	32	VAL	0	-0.003	0.006	30.246	0.000	0.000	0.000	0.000	0.000	0.000
31	A	33	VAL	0	0.031	0.013	25.891	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	34	ASP	-1	-0.751	-0.837	26.563	-0.136	-0.136	0.000	0.000	0.000	0.000
33	A	35	GLN	0	-0.001	-0.011	26.267	-0.009	-0.009	0.000	0.000	0.000	0.000
34	A	36	LEU	0	0.065	0.032	20.472	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	37	SER	0	0.066	-0.001	22.056	-0.014	-0.014	0.000	0.000	0.000	0.000
36	A	38	MET	0	0.015	0.028	22.299	-0.011	-0.011	0.000	0.000	0.000	0.000
37	A	39	ARG	1	0.878	0.944	21.439	0.176	0.176	0.000	0.000	0.000	0.000
38	A	40	MET	0	0.026	0.000	17.293	-0.021	-0.021	0.000	0.000	0.000	0.000
39	A	41	LEU	0	-0.027	-0.021	17.942	-0.022	-0.022	0.000	0.000	0.000	0.000
40	A	42	SER	0	-0.027	-0.036	19.267	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	43	SER	0	-0.040	0.005	15.271	-0.017	-0.017	0.000	0.000	0.000	0.000
42	A	44	CYS	0	-0.043	0.010	13.771	-0.033	-0.033	0.000	0.000	0.000	0.000
43	A	45	CYS	0	-0.006	-0.011	15.410	0.006	0.006	0.000	0.000	0.000	0.000
44	A	46	LYS	1	1.000	1.017	17.577	0.164	0.164	0.000	0.000	0.000	0.000
45	A	47	MET	0	0.052	0.016	20.802	0.012	0.012	0.000	0.000	0.000	0.000
46	A	48	THR	0	-0.007	-0.017	23.925	0.007	0.007	0.000	0.000	0.000	0.000
47	A	49	ASP	-1	-0.852	-0.931	20.388	-0.124	-0.124	0.000	0.000	0.000	0.000
48	A	50	ILE	0	0.030	-0.003	22.772	0.008	0.008	0.000	0.000	0.000	0.000
49	A	51	MET	0	-0.097	-0.022	25.138	0.007	0.007	0.000	0.000	0.000	0.000
50	A	52	THR	0	-0.049	-0.016	26.379	0.012	0.012	0.000	0.000	0.000	0.000
51	A	53	GLU	-1	-1.023	-1.015	24.398	-0.084	-0.084	0.000	0.000	0.000	0.000
52	A	54	GLY	0	0.002	0.000	27.802	0.000	0.000	0.000	0.000	0.000	0.000
53	A	55	ILE	0	-0.033	-0.024	27.686	0.000	0.000	0.000	0.000	0.000	0.000
54	A	56	THR	0	-0.012	-0.010	30.759	0.002	0.002	0.000	0.000	0.000	0.000
55	A	57	ILE	0	-0.006	-0.010	33.054	0.001	0.001	0.000	0.000	0.000	0.000
56	A	58	VAL	0	0.048	0.021	27.625	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	59	GLU	-1	-0.878	-0.922	30.892	-0.072	-0.072	0.000	0.000	0.000	0.000
58	A	60	ASP	-1	-0.838	-0.938	31.192	-0.113	-0.113	0.000	0.000	0.000	0.000
59	A	61	ILE	0	0.027	0.006	31.717	0.007	0.007	0.000	0.000	0.000	0.000
60	A	62	ASN	0	-0.054	-0.025	31.666	0.009	0.009	0.000	0.000	0.000	0.000
61	A	63	LYS	1	0.923	0.975	33.152	0.096	0.096	0.000	0.000	0.000	0.000
62	A	64	ARG	1	0.946	0.961	37.219	0.055	0.055	0.000	0.000	0.000	0.000
63	A	65	ARG	1	0.786	0.875	35.645	0.077	0.077	0.000	0.000	0.000	0.000
64	A	66	GLU	-1	-0.921	-0.959	40.221	-0.049	-0.049	0.000	0.000	0.000	0.000
65	A	67	PRO	0	-0.025	-0.013	41.913	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	68	LEU	0	0.012	0.013	38.626	0.002	0.002	0.000	0.000	0.000	0.000
67	A	69	PRO	0	0.055	0.014	41.257	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	70	SER	0	-0.069	-0.030	43.459	0.000	0.000	0.000	0.000	0.000	0.000
69	A	71	LEU	0	0.010	0.002	37.874	0.000	0.000	0.000	0.000	0.000	0.000
70	A	72	GLU	-1	-0.875	-0.941	36.159	-0.059	-0.059	0.000	0.000	0.000	0.000
71	A	73	ALA	0	0.038	0.026	34.250	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	74	VAL	0	-0.027	-0.027	27.957	0.002	0.002	0.000	0.000	0.000	0.000
73	A	75	TYR	0	-0.014	-0.013	30.009	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	76	LEU	0	0.025	0.012	22.210	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	77	ILE	0	-0.031	-0.017	26.510	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	78	THR	0	0.008	0.001	24.387	0.000	0.000	0.000	0.000	0.000	0.000
77	A	79	PRO	0	-0.015	0.010	26.208	0.010	0.010	0.000	0.000	0.000	0.000
78	A	80	SER	0	-0.013	-0.017	29.456	0.008	0.008	0.000	0.000	0.000	0.000
79	A	81	GLU	-1	-0.841	-0.940	31.119	-0.074	-0.074	0.000	0.000	0.000	0.000
80	A	82	LYS	1	0.956	0.984	33.603	0.097	0.097	0.000	0.000	0.000	0.000
81	A	83	SER	0	0.000	0.001	30.106	0.006	0.006	0.000	0.000	0.000	0.000
82	A	84	VAL	0	0.050	0.026	32.499	0.004	0.004	0.000	0.000	0.000	0.000
83	A	85	HIS	0	-0.027	-0.020	34.707	0.004	0.004	0.000	0.000	0.000	0.000
84	A	86	SER	0	-0.054	-0.036	35.669	0.005	0.005	0.000	0.000	0.000	0.000
85	A	87	LEU	0	-0.010	0.012	33.728	0.002	0.002	0.000	0.000	0.000	0.000
86	A	88	ILE	0	-0.003	-0.009	36.733	0.005	0.005	0.000	0.000	0.000	0.000
87	A	89	SER	0	-0.059	-0.059	39.825	0.004	0.004	0.000	0.000	0.000	0.000
88	A	90	ASP	-1	-0.784	-0.878	37.793	-0.069	-0.069	0.000	0.000	0.000	0.000
89	A	91	PHE	0	-0.043	-0.024	37.840	0.002	0.002	0.000	0.000	0.000	0.000
90	A	92	LYS	1	0.922	0.981	42.964	0.056	0.056	0.000	0.000	0.000	0.000
91	A	93	ASP	-1	-0.881	-0.946	45.976	-0.041	-0.041	0.000	0.000	0.000	0.000
92	A	94	PRO	0	-0.045	-0.038	47.378	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	95	PRO	0	-0.038	-0.019	47.987	0.000	0.000	0.000	0.000	0.000	0.000
94	A	96	THR	0	-0.007	-0.004	47.576	0.000	0.000	0.000	0.000	0.000	0.000
95	A	97	ALA	0	-0.003	0.027	43.416	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	98	LYS	1	0.877	0.957	39.832	0.065	0.065	0.000	0.000	0.000	0.000
97	A	99	TYR	0	-0.004	-0.016	36.406	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	100	ARG	1	0.905	0.967	40.431	0.050	0.050	0.000	0.000	0.000	0.000
99	A	101	ALA	0	-0.020	-0.020	38.067	0.001	0.001	0.000	0.000	0.000	0.000
100	A	102	ALA	0	0.022	0.014	35.174	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	103	HIS	0	-0.073	-0.054	30.895	0.007	0.007	0.000	0.000	0.000	0.000
102	A	104	VAL	0	0.041	0.021	30.393	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	105	PHE	0	-0.030	-0.013	24.955	0.003	0.003	0.000	0.000	0.000	0.000
104	A	106	PHE	0	0.024	0.013	26.451	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	107	THR	0	0.017	-0.020	21.883	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	108	ASP	-1	-0.835	-0.917	21.649	-0.180	-0.180	0.000	0.000	0.000	0.000
107	A	109	SER	0	0.056	0.027	23.801	0.007	0.007	0.000	0.000	0.000	0.000
108	A	110	CYS	0	-0.059	-0.022	26.641	0.001	0.001	0.000	0.000	0.000	0.000
109	A	111	PRO	0	0.014	0.013	30.075	0.006	0.006	0.000	0.000	0.000	0.000
110	A	112	ASP	-1	-0.817	-0.913	32.728	-0.076	-0.076	0.000	0.000	0.000	0.000
111	A	113	ALA	0	-0.062	-0.028	35.739	0.004	0.004	0.000	0.000	0.000	0.000
112	A	114	LEU	0	0.057	0.023	33.248	0.003	0.003	0.000	0.000	0.000	0.000
113	A	115	PHE	0	0.042	0.016	33.807	0.003	0.003	0.000	0.000	0.000	0.000
114	A	116	ASN	0	-0.028	-0.023	36.025	0.003	0.003	0.000	0.000	0.000	0.000
115	A	117	GLU	-1	-0.967	-0.973	39.395	-0.062	-0.062	0.000	0.000	0.000	0.000
116	A	118	LEU	0	0.009	0.004	34.994	0.002	0.002	0.000	0.000	0.000	0.000
117	A	119	VAL	0	-0.024	0.008	38.670	0.003	0.003	0.000	0.000	0.000	0.000
118	A	120	LYS	1	0.918	0.960	40.678	0.050	0.050	0.000	0.000	0.000	0.000
119	A	121	SER	0	-0.053	-0.032	40.697	0.003	0.003	0.000	0.000	0.000	0.000
120	A	122	ARG	1	0.956	0.956	43.229	0.044	0.044	0.000	0.000	0.000	0.000
121	A	123	ALA	0	0.101	0.047	39.215	0.001	0.001	0.000	0.000	0.000	0.000
122	A	124	ALA	0	0.000	0.019	39.195	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	125	LYS	1	0.860	0.925	40.282	0.049	0.049	0.000	0.000	0.000	0.000
124	A	126	VAL	0	-0.012	0.003	39.637	0.002	0.002	0.000	0.000	0.000	0.000
125	A	127	ILE	0	0.007	0.011	34.641	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	128	LYS	1	0.841	0.919	35.371	0.056	0.056	0.000	0.000	0.000	0.000
127	A	129	THR	0	-0.073	-0.040	30.604	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	130	LEU	0	0.054	0.036	30.325	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	131	THR	0	-0.042	-0.022	25.277	0.004	0.004	0.000	0.000	0.000	0.000
130	A	132	GLU	-1	-0.812	-0.898	25.120	-0.123	-0.123	0.000	0.000	0.000	0.000
131	A	133	ILE	0	-0.048	-0.029	19.766	0.002	0.002	0.000	0.000	0.000	0.000
132	A	134	ASN	0	0.008	0.002	19.592	-0.014	-0.014	0.000	0.000	0.000	0.000
133	A	135	ILE	0	-0.034	-0.022	15.653	-0.022	-0.022	0.000	0.000	0.000	0.000
134	A	136	ALA	0	0.019	0.001	18.152	0.017	0.017	0.000	0.000	0.000	0.000
135	A	137	PHE	0	-0.008	-0.006	12.049	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	138	LEU	0	-0.009	0.011	15.933	-0.011	-0.011	0.000	0.000	0.000	0.000
137	A	139	PRO	0	-0.006	0.000	11.059	-0.027	-0.027	0.000	0.000	0.000	0.000
138	A	140	TYR	0	-0.053	-0.037	12.437	-0.009	-0.009	0.000	0.000	0.000	0.000
139	A	141	GLU	-1	-0.794	-0.913	8.943	-0.496	-0.496	0.000	0.000	0.000	0.000
140	A	142	SER	0	-0.056	-0.052	4.613	-0.325	-0.224	-0.001	-0.008	-0.093	0.000
141	A	143	GLN	0	-0.004	-0.042	2.896	-2.752	-1.076	0.341	-0.797	-1.220	-0.009
142	A	144	VAL	0	-0.007	0.006	6.322	0.169	0.169	0.000	0.000	0.000	0.000
143	A	145	TYR	0	-0.033	-0.009	10.100	0.058	0.058	0.000	0.000	0.000	0.000
144	A	146	SER	0	0.004	-0.001	12.838	0.046	0.046	0.000	0.000	0.000	0.000
145	A	147	LEU	0	-0.034	-0.019	16.616	0.001	0.001	0.000	0.000	0.000	0.000
146	A	148	ASP	-1	-0.901	-0.954	19.435	-0.167	-0.167	0.000	0.000	0.000	0.000
147	A	149	SER	0	0.039	0.008	21.704	0.015	0.015	0.000	0.000	0.000	0.000
148	A	150	ALA	0	0.022	0.025	24.901	0.003	0.003	0.000	0.000	0.000	0.000
149	A	151	ASP	-1	-0.908	-0.953	25.949	-0.115	-0.115	0.000	0.000	0.000	0.000
150	A	152	SER	0	-0.055	-0.051	25.569	0.008	0.008	0.000	0.000	0.000	0.000
151	A	153	PHE	0	0.018	0.026	26.390	0.003	0.003	0.000	0.000	0.000	0.000
152	A	154	GLN	0	0.046	0.016	28.178	0.004	0.004	0.000	0.000	0.000	0.000
153	A	155	SER	0	-0.117	-0.076	31.377	0.009	0.009	0.000	0.000	0.000	0.000
154	A	156	PHE	0	-0.023	-0.010	28.312	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	157	TYR	0	0.029	0.012	26.665	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	158	SER	0	-0.048	-0.020	32.161	0.007	0.007	0.000	0.000	0.000	0.000
157	A	159	PRO	0	-0.031	-0.014	35.471	0.000	0.000	0.000	0.000	0.000	0.000
158	A	160	HIS	0	0.002	0.002	38.555	0.002	0.002	0.000	0.000	0.000	0.000
159	A	161	LYS	1	0.950	0.987	34.998	0.090	0.090	0.000	0.000	0.000	0.000
160	A	162	ALA	0	0.094	0.047	36.135	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	163	GLN	0	-0.058	-0.035	36.757	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	164	MET	0	-0.016	-0.011	33.108	0.002	0.002	0.000	0.000	0.000	0.000
163	A	165	LYS	1	1.008	1.008	32.128	0.078	0.078	0.000	0.000	0.000	0.000
164	A	166	ASN	0	-0.002	-0.007	31.121	-0.008	-0.008	0.000	0.000	0.000	0.000
165	A	167	PRO	0	0.047	0.028	31.034	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	168	ILE	0	-0.014	0.002	27.391	-0.007	-0.007	0.000	0.000	0.000	0.000
167	A	169	LEU	0	-0.009	-0.007	26.544	-0.011	-0.011	0.000	0.000	0.000	0.000
168	A	170	GLU	-1	-0.893	-0.947	26.192	-0.110	-0.110	0.000	0.000	0.000	0.000
169	A	171	ARG	1	0.855	0.944	24.140	0.155	0.155	0.000	0.000	0.000	0.000
170	A	172	LEU	0	-0.013	-0.020	22.396	-0.013	-0.013	0.000	0.000	0.000	0.000
171	A	173	ALA	0	0.029	0.013	21.632	-0.020	-0.020	0.000	0.000	0.000	0.000
172	A	174	GLU	-1	-0.916	-0.961	21.756	-0.150	-0.150	0.000	0.000	0.000	0.000
173	A	175	GLN	0	-0.055	-0.033	19.852	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	176	ILE	0	0.023	0.024	16.865	-0.027	-0.027	0.000	0.000	0.000	0.000
175	A	177	ALA	0	0.012	0.017	16.802	-0.029	-0.029	0.000	0.000	0.000	0.000
176	A	178	THR	0	-0.026	-0.041	17.524	-0.019	-0.019	0.000	0.000	0.000	0.000
177	A	179	LEU	0	-0.012	0.020	10.743	-0.018	-0.018	0.000	0.000	0.000	0.000
178	A	180	CYS	0	0.014	0.004	13.232	-0.039	-0.039	0.000	0.000	0.000	0.000
179	A	181	ALA	0	0.063	0.025	14.307	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	182	THR	0	-0.052	-0.031	11.993	0.011	0.011	0.000	0.000	0.000	0.000
181	A	183	LEU	0	-0.101	-0.046	8.325	-0.033	-0.033	0.000	0.000	0.000	0.000
182	A	184	LYS	1	0.909	0.950	11.476	0.193	0.193	0.000	0.000	0.000	0.000
183	A	185	GLU	-1	-0.858	-0.953	9.920	-0.348	-0.348	0.000	0.000	0.000	0.000
184	A	186	TYR	0	-0.068	-0.059	13.729	0.012	0.012	0.000	0.000	0.000	0.000
185	A	187	PRO	0	-0.010	0.017	14.313	0.019	0.019	0.000	0.000	0.000	0.000
186	A	188	ALA	0	0.027	0.015	16.276	0.013	0.013	0.000	0.000	0.000	0.000
187	A	189	VAL	0	0.014	0.015	18.362	-0.021	-0.021	0.000	0.000	0.000	0.000
188	A	190	ARG	1	0.847	0.915	19.860	0.129	0.129	0.000	0.000	0.000	0.000
189	A	191	TYR	0	0.025	0.018	20.984	-0.015	-0.015	0.000	0.000	0.000	0.000
190	A	192	ARG	1	0.944	0.975	23.079	0.120	0.120	0.000	0.000	0.000	0.000
191	A	193	GLY	0	0.017	-0.007	24.655	0.002	0.002	0.000	0.000	0.000	0.000
192	A	194	GLU	-1	-1.004	-0.985	28.162	-0.071	-0.071	0.000	0.000	0.000	0.000
193	A	195	TYR	0	0.002	0.009	27.825	0.006	0.006	0.000	0.000	0.000	0.000
194	A	196	LYS	1	0.973	0.964	28.762	0.061	0.061	0.000	0.000	0.000	0.000
195	A	197	ASP	-1	-0.864	-0.934	29.003	-0.099	-0.099	0.000	0.000	0.000	0.000
196	A	198	ASN	0	-0.042	-0.037	24.906	-0.012	-0.012	0.000	0.000	0.000	0.000
197	A	199	ALA	0	0.022	0.013	25.688	-0.007	-0.007	0.000	0.000	0.000	0.000
198	A	200	LEU	0	-0.028	-0.011	27.766	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	201	LEU	0	0.000	0.018	22.329	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	202	ALA	0	0.021	0.012	23.389	-0.008	-0.008	0.000	0.000	0.000	0.000
201	A	203	GLN	0	-0.013	-0.007	24.445	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	204	LEU	0	0.004	-0.003	26.376	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	205	ILE	0	-0.019	-0.016	20.107	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	206	GLN	0	-0.025	-0.011	22.612	-0.007	-0.007	0.000	0.000	0.000	0.000
205	A	207	ASP	-1	-0.845	-0.919	24.064	-0.100	-0.100	0.000	0.000	0.000	0.000
206	A	208	LYS	1	0.886	0.932	23.486	0.126	0.126	0.000	0.000	0.000	0.000
207	A	209	LEU	0	-0.016	-0.012	18.572	-0.006	-0.006	0.000	0.000	0.000	0.000
208	A	210	ASP	-1	-0.832	-0.909	22.233	-0.109	-0.109	0.000	0.000	0.000	0.000
209	A	211	ALA	0	-0.053	-0.012	24.957	0.007	0.007	0.000	0.000	0.000	0.000
210	A	212	TYR	0	0.030	-0.011	20.918	0.001	0.001	0.000	0.000	0.000	0.000
211	A	213	LYS	1	0.895	0.974	20.374	0.108	0.108	0.000	0.000	0.000	0.000
212	A	214	ALA	0	-0.075	-0.041	22.733	0.006	0.006	0.000	0.000	0.000	0.000
213	A	215	ASP	-1	-1.016	-0.974	24.228	-0.104	-0.104	0.000	0.000	0.000	0.000
214	A	216	ASP	-1	-0.824	-0.903	19.900	-0.129	-0.129	0.000	0.000	0.000	0.000
215	A	217	PRO	0	0.002	-0.021	21.489	-0.005	-0.005	0.000	0.000	0.000	0.000
216	A	218	THR	0	-0.128	-0.065	19.059	0.003	0.003	0.000	0.000	0.000	0.000
217	A	219	MET	0	-0.044	0.002	16.925	-0.019	-0.019	0.000	0.000	0.000	0.000
218	A	220	GLY	0	0.001	-0.013	15.460	0.008	0.008	0.000	0.000	0.000	0.000
219	A	221	GLU	-1	-0.965	-0.973	16.411	-0.038	-0.038	0.000	0.000	0.000	0.000
220	A	222	GLY	0	0.001	-0.017	15.124	-0.009	-0.009	0.000	0.000	0.000	0.000
221	A	223	PRO	0	-0.064	-0.027	14.029	-0.006	-0.006	0.000	0.000	0.000	0.000
222	A	224	ASP	-1	-0.909	-0.988	10.472	0.101	0.101	0.000	0.000	0.000	0.000
223	A	225	LYS	1	0.906	0.960	10.186	0.250	0.250	0.000	0.000	0.000	0.000
224	A	226	ALA	0	0.019	0.036	12.921	-0.016	-0.016	0.000	0.000	0.000	0.000
225	A	227	ARG	1	0.914	0.953	13.731	-0.013	-0.013	0.000	0.000	0.000	0.000
226	A	228	SER	0	0.023	0.020	11.402	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	229	GLN	0	-0.012	-0.007	13.119	0.058	0.058	0.000	0.000	0.000	0.000
228	A	230	LEU	0	0.002	0.006	13.872	-0.055	-0.055	0.000	0.000	0.000	0.000
229	A	231	LEU	0	-0.031	0.004	15.946	0.035	0.035	0.000	0.000	0.000	0.000
230	A	232	ILE	0	-0.008	-0.004	17.563	-0.023	-0.023	0.000	0.000	0.000	0.000
231	A	233	LEU	0	0.001	-0.013	18.557	0.021	0.021	0.000	0.000	0.000	0.000
232	A	234	ASP	-1	-0.749	-0.875	21.567	-0.127	-0.127	0.000	0.000	0.000	0.000
233	A	235	ARG	1	0.772	0.863	19.399	0.184	0.184	0.000	0.000	0.000	0.000
234	A	236	GLY	0	0.048	0.020	23.999	0.004	0.004	0.000	0.000	0.000	0.000
235	A	237	PHE	0	-0.086	-0.066	19.048	0.008	0.008	0.000	0.000	0.000	0.000
236	A	238	ASP	-1	-0.759	-0.846	21.543	-0.121	-0.121	0.000	0.000	0.000	0.000
237	A	239	PRO	0	0.008	-0.001	23.758	-0.009	-0.009	0.000	0.000	0.000	0.000
238	A	240	SER	0	0.022	0.011	25.658	0.005	0.005	0.000	0.000	0.000	0.000
239	A	241	SER	0	-0.012	-0.053	20.573	0.004	0.004	0.000	0.000	0.000	0.000
240	A	242	PRO	0	-0.041	-0.020	22.192	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	243	VAL	0	-0.008	-0.013	23.400	0.002	0.002	0.000	0.000	0.000	0.000
242	A	244	LEU	0	-0.029	-0.002	23.958	0.009	0.009	0.000	0.000	0.000	0.000
243	A	245	HIS	0	-0.026	-0.024	24.626	-0.009	-0.009	0.000	0.000	0.000	0.000
244	A	246	GLU	-1	-0.841	-0.925	20.491	-0.109	-0.109	0.000	0.000	0.000	0.000
245	A	247	LEU	0	0.026	-0.002	22.057	0.003	0.003	0.000	0.000	0.000	0.000
246	A	248	THR	0	-0.027	-0.005	16.345	0.005	0.005	0.000	0.000	0.000	0.000
247	A	249	PHE	0	0.021	0.005	17.118	-0.010	-0.010	0.000	0.000	0.000	0.000
248	A	250	GLN	0	0.030	0.040	13.658	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	251	ALA	0	-0.005	-0.011	17.505	0.004	0.004	0.000	0.000	0.000	0.000
250	A	252	MET	0	-0.003	0.023	19.342	0.008	0.008	0.000	0.000	0.000	0.000
251	A	253	SER	0	0.011	-0.036	20.198	0.000	0.000	0.000	0.000	0.000	0.000
252	A	254	TYR	0	-0.063	-0.063	17.834	0.002	0.002	0.000	0.000	0.000	0.000
253	A	255	ASP	-1	-0.916	-0.939	22.330	-0.098	-0.098	0.000	0.000	0.000	0.000
254	A	256	LEU	0	-0.015	-0.026	24.792	0.007	0.007	0.000	0.000	0.000	0.000
255	A	257	LEU	0	-0.049	-0.020	24.402	0.006	0.006	0.000	0.000	0.000	0.000
256	A	258	PRO	0	-0.011	0.000	26.507	-0.007	-0.007	0.000	0.000	0.000	0.000
257	A	259	ILE	0	-0.072	-0.036	21.637	0.002	0.002	0.000	0.000	0.000	0.000
258	A	260	GLU	-1	-0.896	-0.948	24.965	-0.131	-0.131	0.000	0.000	0.000	0.000
259	A	261	ASN	0	-0.045	-0.034	22.853	-0.006	-0.006	0.000	0.000	0.000	0.000
260	A	262	ASP	-1	-0.820	-0.879	18.723	-0.237	-0.237	0.000	0.000	0.000	0.000
261	A	263	VAL	0	-0.036	0.006	20.679	0.003	0.003	0.000	0.000	0.000	0.000
262	A	264	TYR	0	0.019	-0.009	23.220	0.006	0.006	0.000	0.000	0.000	0.000
263	A	265	LYS	1	0.965	0.980	24.855	0.079	0.079	0.000	0.000	0.000	0.000
264	A	266	TYR	0	-0.005	-0.003	26.169	0.005	0.005	0.000	0.000	0.000	0.000
265	A	267	GLU	-1	-0.941	-0.973	30.306	-0.035	-0.035	0.000	0.000	0.000	0.000
266	A	268	THR	0	-0.034	-0.014	32.993	0.004	0.004	0.000	0.000	0.000	0.000
267	A	276	VAL	0	-0.024	-0.036	32.275	0.002	0.002	0.000	0.000	0.000	0.000
268	A	277	LYS	1	0.898	0.969	28.297	0.035	0.035	0.000	0.000	0.000	0.000
269	A	278	GLU	-1	-0.918	-0.967	27.074	-0.082	-0.082	0.000	0.000	0.000	0.000
270	A	279	VAL	0	-0.046	-0.009	20.968	0.000	0.000	0.000	0.000	0.000	0.000
271	A	280	LEU	0	-0.014	-0.008	18.980	0.001	0.001	0.000	0.000	0.000	0.000
272	A	281	LEU	0	-0.031	-0.009	17.410	0.004	0.004	0.000	0.000	0.000	0.000
273	A	282	ASP	-1	-0.822	-0.929	14.670	-0.249	-0.249	0.000	0.000	0.000	0.000
274	A	283	GLU	-1	-0.846	-0.934	8.195	-0.822	-0.822	0.000	0.000	0.000	0.000
275	A	284	ASP	-1	-0.915	-0.938	11.981	-0.244	-0.244	0.000	0.000	0.000	0.000
276	A	285	ASP	-1	-0.952	-0.972	14.650	-0.051	-0.051	0.000	0.000	0.000	0.000
277	A	286	ASP	-1	-0.851	-0.945	12.219	-0.118	-0.118	0.000	0.000	0.000	0.000
278	A	287	LEU	0	-0.059	-0.018	12.744	0.021	0.021	0.000	0.000	0.000	0.000
279	A	288	TRP	0	0.064	0.013	13.181	0.029	0.029	0.000	0.000	0.000	0.000
280	A	289	ILE	0	-0.026	-0.009	8.110	-0.021	-0.021	0.000	0.000	0.000	0.000
281	A	290	ALA	0	-0.053	-0.013	10.373	0.002	0.002	0.000	0.000	0.000	0.000
282	A	291	LEU	0	-0.053	-0.035	12.241	0.030	0.030	0.000	0.000	0.000	0.000
283	A	292	ARG	1	0.847	0.956	6.967	0.533	0.533	0.000	0.000	0.000	0.000
284	A	293	HIS	0	0.027	-0.001	8.470	0.075	0.075	0.000	0.000	0.000	0.000
285	A	294	LYS	1	0.915	0.980	12.695	-0.057	-0.057	0.000	0.000	0.000	0.000
286	A	295	HIS	0	0.065	0.026	15.824	-0.019	-0.019	0.000	0.000	0.000	0.000
287	A	296	ILE	0	0.024	0.002	19.330	0.012	0.012	0.000	0.000	0.000	0.000
288	A	297	ALA	0	-0.043	-0.014	22.071	0.006	0.006	0.000	0.000	0.000	0.000
289	A	298	GLU	-1	-0.980	-1.001	17.671	0.054	0.054	0.000	0.000	0.000	0.000
290	A	299	VAL	0	0.025	0.027	19.253	0.013	0.013	0.000	0.000	0.000	0.000
291	A	300	SER	0	0.024	0.017	20.658	0.010	0.010	0.000	0.000	0.000	0.000
292	A	301	GLN	0	0.025	-0.002	22.136	0.000	0.000	0.000	0.000	0.000	0.000
293	A	302	GLU	-1	-0.867	-0.942	16.219	0.143	0.143	0.000	0.000	0.000	0.000
294	A	303	VAL	0	0.054	0.027	19.203	0.012	0.012	0.000	0.000	0.000	0.000
295	A	304	THR	0	-0.045	-0.037	20.863	0.005	0.005	0.000	0.000	0.000	0.000
296	A	305	ARG	1	0.832	0.915	17.664	-0.116	-0.116	0.000	0.000	0.000	0.000
297	A	306	SER	0	0.036	0.046	17.970	0.017	0.017	0.000	0.000	0.000	0.000
298	A	307	LEU	0	0.056	0.033	19.507	0.005	0.005	0.000	0.000	0.000	0.000
299	A	308	LYS	1	0.892	0.949	23.011	-0.107	-0.107	0.000	0.000	0.000	0.000
300	A	309	ASP	-1	-0.908	-0.957	17.517	0.209	0.209	0.000	0.000	0.000	0.000
301	A	310	PHE	0	-0.015	0.017	20.059	0.000	0.000	0.000	0.000	0.000	0.000
302	A	311	SER	0	-0.077	-0.061	21.445	-0.003	-0.003	0.000	0.000	0.000	0.000
303	A	312	SER	0	-0.026	-0.001	22.428	-0.008	-0.008	0.000	0.000	0.000	0.000
304	A	313	SER	0	0.014	0.019	21.442	0.003	0.003	0.000	0.000	0.000	0.000
305	A	314	LYS	1	0.846	0.918	23.387	-0.085	-0.085	0.000	0.000	0.000	0.000
306	A	324	MET	0	0.052	0.017	34.907	0.000	0.000	0.000	0.000	0.000	0.000
307	A	325	ARG	1	0.946	0.960	40.377	-0.017	-0.017	0.000	0.000	0.000	0.000
308	A	326	ASP	-1	-0.799	-0.894	35.792	0.024	0.024	0.000	0.000	0.000	0.000
309	A	327	LEU	0	-0.023	-0.029	36.689	0.001	0.001	0.000	0.000	0.000	0.000
310	A	328	SER	0	-0.027	-0.007	36.824	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	329	GLN	0	-0.008	-0.013	31.996	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	330	MET	0	-0.037	-0.013	31.813	0.002	0.002	0.000	0.000	0.000	0.000
313	A	331	LEU	0	0.048	0.018	32.709	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	332	LYS	1	0.973	0.985	28.160	-0.012	-0.012	0.000	0.000	0.000	0.000
315	A	333	LYS	1	0.962	0.969	26.006	-0.045	-0.045	0.000	0.000	0.000	0.000
316	A	334	MET	0	0.002	0.027	28.053	0.002	0.002	0.000	0.000	0.000	0.000
317	A	335	PRO	0	0.042	0.019	28.542	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	336	GLN	0	-0.021	-0.025	23.941	0.002	0.002	0.000	0.000	0.000	0.000
319	A	337	TYR	0	0.039	0.031	24.494	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	338	GLN	0	0.017	-0.006	26.098	-0.003	-0.003	0.000	0.000	0.000	0.000
321	A	339	LYS	1	0.901	0.958	23.480	0.036	0.036	0.000	0.000	0.000	0.000
322	A	340	GLU	-1	-0.854	-0.928	19.079	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	341	LEU	0	-0.007	0.002	22.731	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	342	SER	0	-0.044	-0.023	25.389	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	343	LYS	1	1.004	1.019	17.902	0.082	0.082	0.000	0.000	0.000	0.000
326	A	344	TYR	0	0.014	0.001	19.602	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	345	SER	0	-0.061	-0.022	23.016	0.000	0.000	0.000	0.000	0.000	0.000
328	A	346	THR	0	-0.015	-0.023	22.753	-0.003	-0.003	0.000	0.000	0.000	0.000
329	A	347	HIS	0	0.008	-0.010	17.668	0.000	0.000	0.000	0.000	0.000	0.000
330	A	348	LEU	0	-0.024	-0.003	22.080	0.000	0.000	0.000	0.000	0.000	0.000
331	A	349	HIS	0	0.013	0.011	24.898	0.004	0.004	0.000	0.000	0.000	0.000
332	A	350	LEU	0	0.015	0.025	20.620	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	351	ALA	0	0.012	-0.013	22.939	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	352	GLU	-1	-0.897	-0.961	24.343	-0.024	-0.024	0.000	0.000	0.000	0.000
335	A	353	ASP	-1	-0.823	-0.923	27.034	-0.056	-0.056	0.000	0.000	0.000	0.000
336	A	354	CYS	0	-0.049	0.002	24.082	-0.005	-0.005	0.000	0.000	0.000	0.000
337	A	355	MET	0	-0.024	-0.021	25.813	0.004	0.004	0.000	0.000	0.000	0.000
338	A	356	LYS	1	0.869	0.935	29.052	0.031	0.031	0.000	0.000	0.000	0.000
339	A	357	HIS	0	-0.041	-0.025	29.551	0.001	0.001	0.000	0.000	0.000	0.000
340	A	358	TYR	0	-0.090	-0.057	28.796	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	359	GLN	0	0.003	0.031	30.893	0.003	0.003	0.000	0.000	0.000	0.000
342	A	360	GLY	0	-0.007	-0.025	34.184	0.003	0.003	0.000	0.000	0.000	0.000
343	A	361	THR	0	-0.004	-0.006	35.905	0.000	0.000	0.000	0.000	0.000	0.000
344	A	362	VAL	0	0.065	0.044	29.420	0.001	0.001	0.000	0.000	0.000	0.000
345	A	363	ASP	-1	-0.824	-0.896	31.859	-0.026	-0.026	0.000	0.000	0.000	0.000
346	A	364	LYS	1	0.914	0.959	32.874	0.028	0.028	0.000	0.000	0.000	0.000
347	A	365	LEU	0	-0.023	-0.015	32.369	0.002	0.002	0.000	0.000	0.000	0.000
348	A	366	CYS	0	0.038	0.025	28.829	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	367	ARG	1	0.951	0.974	30.459	0.019	0.019	0.000	0.000	0.000	0.000
350	A	368	VAL	0	-0.023	-0.014	32.784	0.001	0.001	0.000	0.000	0.000	0.000
351	A	369	GLU	-1	-0.816	-0.919	29.032	-0.067	-0.067	0.000	0.000	0.000	0.000
352	A	370	GLN	0	0.007	0.011	25.502	0.001	0.001	0.000	0.000	0.000	0.000
353	A	371	ASP	-1	-0.873	-0.931	29.644	-0.026	-0.026	0.000	0.000	0.000	0.000
354	A	372	LEU	0	-0.093	-0.048	32.372	0.001	0.001	0.000	0.000	0.000	0.000
355	A	373	ALA	0	0.033	0.025	27.205	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	374	MET	0	-0.029	-0.018	26.714	-0.005	-0.005	0.000	0.000	0.000	0.000
357	A	375	GLY	0	-0.064	-0.019	29.523	0.003	0.003	0.000	0.000	0.000	0.000
358	A	376	THR	0	-0.052	-0.042	31.548	0.004	0.004	0.000	0.000	0.000	0.000
359	A	377	ASP	-1	-0.806	-0.899	32.443	-0.014	-0.014	0.000	0.000	0.000	0.000
360	A	378	ALA	0	-0.048	-0.052	31.261	0.001	0.001	0.000	0.000	0.000	0.000
361	A	379	GLU	-1	-1.016	-0.987	32.042	0.001	0.001	0.000	0.000	0.000	0.000
362	A	380	GLY	0	0.017	0.020	33.061	0.003	0.003	0.000	0.000	0.000	0.000
363	A	381	GLU	-1	-0.944	-0.970	34.018	-0.004	-0.004	0.000	0.000	0.000	0.000
364	A	382	LYS	1	0.919	0.958	36.505	0.019	0.019	0.000	0.000	0.000	0.000
365	A	383	ILE	0	0.024	0.021	36.152	0.002	0.002	0.000	0.000	0.000	0.000
366	A	384	LYS	1	0.894	0.934	38.502	0.010	0.010	0.000	0.000	0.000	0.000
367	A	385	ASP	-1	-0.870	-0.948	42.221	-0.024	-0.024	0.000	0.000	0.000	0.000
368	A	386	PRO	0	0.000	-0.008	37.999	0.000	0.000	0.000	0.000	0.000	0.000
369	A	387	MET	0	0.044	0.031	39.925	-0.002	-0.002	0.000	0.000	0.000	0.000
370	A	388	ARG	1	0.941	0.974	42.386	0.017	0.017	0.000	0.000	0.000	0.000
371	A	389	ALA	0	-0.027	-0.017	39.084	0.000	0.000	0.000	0.000	0.000	0.000
372	A	390	ILE	0	0.051	0.031	37.134	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	391	VAL	0	-0.034	-0.007	40.300	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	392	PRO	0	-0.031	-0.028	42.215	0.000	0.000	0.000	0.000	0.000	0.000
375	A	393	ILE	0	0.032	0.020	37.257	0.000	0.000	0.000	0.000	0.000	0.000
376	A	394	LEU	0	-0.009	-0.004	38.950	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	395	LEU	0	-0.037	-0.019	41.961	0.000	0.000	0.000	0.000	0.000	0.000
378	A	396	ASP	-1	-0.911	-0.938	41.660	-0.029	-0.029	0.000	0.000	0.000	0.000
379	A	397	ALA	0	-0.044	-0.041	42.680	-0.002	-0.002	0.000	0.000	0.000	0.000
380	A	398	ASN	0	-0.075	-0.026	41.597	-0.002	-0.002	0.000	0.000	0.000	0.000
381	A	399	VAL	0	0.028	0.014	37.084	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	400	SER	0	0.033	0.030	34.659	0.001	0.001	0.000	0.000	0.000	0.000
383	A	401	THR	0	0.053	0.008	37.376	0.000	0.000	0.000	0.000	0.000	0.000
384	A	402	TYR	0	-0.011	-0.034	31.937	0.003	0.003	0.000	0.000	0.000	0.000
385	A	403	ASP	-1	-0.834	-0.907	32.874	-0.065	-0.065	0.000	0.000	0.000	0.000
386	A	404	LYS	1	0.851	0.931	34.277	0.040	0.040	0.000	0.000	0.000	0.000
387	A	405	ILE	0	-0.006	-0.008	33.984	0.001	0.001	0.000	0.000	0.000	0.000
388	A	406	ARG	1	0.852	0.937	27.086	0.084	0.084	0.000	0.000	0.000	0.000
389	A	407	ILE	0	0.039	0.021	32.102	0.000	0.000	0.000	0.000	0.000	0.000
390	A	408	ILE	0	-0.032	-0.013	34.090	0.002	0.002	0.000	0.000	0.000	0.000
391	A	409	LEU	0	-0.003	-0.002	31.294	0.002	0.002	0.000	0.000	0.000	0.000
392	A	410	LEU	0	0.048	0.030	28.236	0.001	0.001	0.000	0.000	0.000	0.000
393	A	411	TYR	0	-0.021	-0.008	32.078	0.004	0.004	0.000	0.000	0.000	0.000
394	A	412	ILE	0	-0.036	-0.014	35.274	0.003	0.003	0.000	0.000	0.000	0.000
395	A	413	PHE	0	0.049	0.001	29.597	0.001	0.001	0.000	0.000	0.000	0.000
396	A	414	LEU	0	-0.031	0.015	32.814	0.002	0.002	0.000	0.000	0.000	0.000
397	A	415	LYS	1	0.816	0.890	33.804	0.036	0.036	0.000	0.000	0.000	0.000
398	A	416	ASN	0	-0.012	0.006	33.914	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	417	GLY	0	0.013	0.024	35.825	0.001	0.001	0.000	0.000	0.000	0.000
400	A	418	ILE	0	-0.042	-0.024	38.265	0.003	0.003	0.000	0.000	0.000	0.000
401	A	419	THR	0	0.042	0.013	41.493	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	420	GLU	-1	-0.839	-0.929	45.050	-0.038	-0.038	0.000	0.000	0.000	0.000
403	A	421	GLU	-1	-0.957	-0.974	46.136	-0.028	-0.028	0.000	0.000	0.000	0.000
404	A	422	ASN	0	-0.027	-0.033	44.678	0.001	0.001	0.000	0.000	0.000	0.000
405	A	423	LEU	0	0.019	0.016	40.817	0.000	0.000	0.000	0.000	0.000	0.000
406	A	424	ASN	0	-0.015	-0.017	44.092	0.000	0.000	0.000	0.000	0.000	0.000
407	A	425	LYS	1	0.946	0.990	46.950	0.027	0.027	0.000	0.000	0.000	0.000
408	A	426	LEU	0	0.061	0.041	40.798	0.001	0.001	0.000	0.000	0.000	0.000
409	A	427	ILE	0	0.064	0.028	42.516	0.000	0.000	0.000	0.000	0.000	0.000
410	A	428	GLN	0	-0.047	-0.027	44.468	0.000	0.000	0.000	0.000	0.000	0.000
411	A	429	HIS	0	-0.142	-0.098	45.855	0.002	0.002	0.000	0.000	0.000	0.000
412	A	430	ALA	0	0.024	0.026	41.995	0.001	0.001	0.000	0.000	0.000	0.000
413	A	431	GLN	0	-0.119	-0.048	43.822	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	432	ILE	0	0.029	0.016	39.934	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	433	PRO	0	-0.002	0.016	42.740	0.002	0.002	0.000	0.000	0.000	0.000
416	A	434	PRO	0	0.059	0.004	43.446	-0.002	-0.002	0.000	0.000	0.000	0.000
417	A	435	GLU	-1	-0.878	-0.937	41.546	-0.057	-0.057	0.000	0.000	0.000	0.000
418	A	436	ASP	-1	-0.814	-0.927	39.194	-0.061	-0.061	0.000	0.000	0.000	0.000
419	A	437	SER	0	-0.040	-0.023	38.839	-0.002	-0.002	0.000	0.000	0.000	0.000
420	A	438	GLU	-1	-0.907	-0.960	39.781	-0.056	-0.056	0.000	0.000	0.000	0.000
421	A	439	ILE	0	-0.005	0.001	33.958	-0.002	-0.002	0.000	0.000	0.000	0.000
422	A	440	ILE	0	0.010	-0.007	35.679	-0.003	-0.003	0.000	0.000	0.000	0.000
423	A	441	THR	0	-0.006	-0.006	36.619	-0.001	-0.001	0.000	0.000	0.000	0.000
424	A	442	ASN	0	-0.015	-0.026	35.877	-0.003	-0.003	0.000	0.000	0.000	0.000
425	A	443	MET	0	0.009	0.033	28.654	-0.005	-0.005	0.000	0.000	0.000	0.000
426	A	444	ALA	0	0.008	-0.007	33.021	-0.004	-0.004	0.000	0.000	0.000	0.000
427	A	445	HIS	0	-0.025	-0.005	34.253	-0.001	-0.001	0.000	0.000	0.000	0.000
428	A	446	LEU	0	-0.049	-0.035	28.000	-0.004	-0.004	0.000	0.000	0.000	0.000
429	A	447	GLY	0	-0.020	0.003	30.177	-0.004	-0.004	0.000	0.000	0.000	0.000
430	A	448	VAL	0	-0.038	-0.014	29.912	0.001	0.001	0.000	0.000	0.000	0.000
431	A	449	PRO	0	0.009	-0.002	32.827	0.003	0.003	0.000	0.000	0.000	0.000
432	A	450	ILE	0	0.028	0.028	34.693	0.000	0.000	0.000	0.000	0.000	0.000
433	A	451	VAL	0	-0.019	-0.023	37.896	0.003	0.003	0.000	0.000	0.000	0.000
434	A	452	THR	0	-0.066	-0.024	41.523	0.000	0.000	0.000	0.000	0.000	0.000
435	A	464	ARG	1	0.801	0.882	21.749	0.079	0.079	0.000	0.000	0.000	0.000
436	A	465	LYS	1	0.884	0.916	23.438	0.043	0.043	0.000	0.000	0.000	0.000
437	A	466	GLU	-1	-0.853	-0.902	22.643	-0.023	-0.023	0.000	0.000	0.000	0.000
438	A	467	ARG	1	0.781	0.845	16.919	0.060	0.060	0.000	0.000	0.000	0.000
439	A	468	ILE	0	0.006	0.015	22.228	-0.003	-0.003	0.000	0.000	0.000	0.000
440	A	469	SER	0	-0.028	-0.028	19.293	0.000	0.000	0.000	0.000	0.000	0.000
441	A	470	GLU	-1	-0.853	-0.909	17.118	-0.025	-0.025	0.000	0.000	0.000	0.000
442	A	471	GLN	0	0.016	0.014	19.508	0.000	0.000	0.000	0.000	0.000	0.000
443	A	472	THR	0	0.001	0.013	21.248	0.011	0.011	0.000	0.000	0.000	0.000
444	A	473	TYR	0	0.007	-0.015	21.153	0.003	0.003	0.000	0.000	0.000	0.000
445	A	474	GLN	0	0.031	0.004	25.577	-0.009	-0.009	0.000	0.000	0.000	0.000
446	A	475	LEU	0	-0.016	0.002	27.590	-0.003	-0.003	0.000	0.000	0.000	0.000
447	A	476	SER	0	-0.048	-0.025	22.124	-0.006	-0.006	0.000	0.000	0.000	0.000
448	A	477	ARG	1	0.862	0.930	23.012	0.028	0.028	0.000	0.000	0.000	0.000
449	A	478	TRP	0	-0.043	-0.016	21.838	0.008	0.008	0.000	0.000	0.000	0.000
450	A	479	THR	0	0.036	0.025	18.365	-0.002	-0.002	0.000	0.000	0.000	0.000
451	A	480	PRO	0	-0.023	-0.005	17.380	0.006	0.006	0.000	0.000	0.000	0.000
452	A	481	ILE	0	0.048	0.028	18.527	-0.003	-0.003	0.000	0.000	0.000	0.000
453	A	482	ILE	0	-0.010	-0.007	14.889	0.002	0.002	0.000	0.000	0.000	0.000
454	A	483	LYS	1	0.860	0.933	13.489	0.069	0.069	0.000	0.000	0.000	0.000
455	A	484	ASP	-1	-0.729	-0.846	15.483	-0.080	-0.080	0.000	0.000	0.000	0.000
456	A	485	ILE	0	-0.010	0.014	17.314	0.005	0.005	0.000	0.000	0.000	0.000
457	A	486	MET	0	-0.075	-0.020	11.621	-0.015	-0.015	0.000	0.000	0.000	0.000
458	A	487	GLU	-1	-0.790	-0.895	13.832	-0.060	-0.060	0.000	0.000	0.000	0.000
459	A	488	ASP	-1	-0.816	-0.911	15.085	-0.054	-0.054	0.000	0.000	0.000	0.000
460	A	489	THR	0	-0.122	-0.078	15.087	0.010	0.010	0.000	0.000	0.000	0.000
461	A	490	ILE	0	-0.066	-0.036	10.136	0.005	0.005	0.000	0.000	0.000	0.000
462	A	491	GLU	-1	-1.050	-1.015	14.229	0.044	0.044	0.000	0.000	0.000	0.000
463	A	492	ASP	-1	-1.006	-1.004	17.243	-0.033	-0.033	0.000	0.000	0.000	0.000
464	A	493	LYS	1	0.931	0.972	19.517	0.026	0.026	0.000	0.000	0.000	0.000
465	A	494	LEU	0	-0.014	0.002	19.067	0.000	0.000	0.000	0.000	0.000	0.000
466	A	495	ASP	-1	-0.822	-0.926	21.759	-0.052	-0.052	0.000	0.000	0.000	0.000
467	A	496	THR	0	0.035	0.004	25.097	-0.008	-0.008	0.000	0.000	0.000	0.000
468	A	497	LYS	1	0.907	0.954	26.180	0.041	0.041	0.000	0.000	0.000	0.000
469	A	498	HIS	0	-0.076	-0.037	26.309	0.000	0.000	0.000	0.000	0.000	0.000
470	A	499	TYR	0	-0.025	-0.016	22.397	-0.011	-0.011	0.000	0.000	0.000	0.000
471	A	500	PRO	0	0.006	0.038	23.963	-0.001	-0.001	0.000	0.000	0.000	0.000
472	A	501	TYR	0	-0.005	-0.031	20.429	-0.009	-0.009	0.000	0.000	0.000	0.000
473	A	502	ILE	0	-0.008	0.000	24.226	0.007	0.007	0.000	0.000	0.000	0.000
474	A	503	SER	0	-0.051	-0.012	25.030	0.010	0.010	0.000	0.000	0.000	0.000
475	A	532	ARG	1	0.927	0.942	8.551	-0.160	-0.160	0.000	0.000	0.000	0.000
476	A	533	SER	0	0.015	-0.001	5.178	-0.126	-0.088	-0.001	-0.002	-0.035	0.000
477	A	534	GLY	0	-0.019	0.011	5.601	0.092	0.092	0.000	0.000	0.000	0.000
478	A	535	PRO	0	-0.030	0.006	7.256	-0.143	-0.143	0.000	0.000	0.000	0.000
479	A	536	ARG	1	0.920	0.964	4.721	0.913	1.012	-0.001	-0.002	-0.095	0.000
480	A	537	LEU	0	0.001	0.006	8.683	0.124	0.124	0.000	0.000	0.000	0.000
481	A	538	ILE	0	-0.013	0.002	10.130	-0.090	-0.090	0.000	0.000	0.000	0.000
482	A	539	ILE	0	0.048	0.012	11.846	0.080	0.080	0.000	0.000	0.000	0.000
483	A	540	PHE	0	-0.003	0.014	14.029	-0.033	-0.033	0.000	0.000	0.000	0.000
484	A	541	ILE	0	-0.006	-0.001	16.800	0.026	0.026	0.000	0.000	0.000	0.000
485	A	542	LEU	0	0.039	0.022	19.337	-0.003	-0.003	0.000	0.000	0.000	0.000
486	A	543	GLY	0	0.033	-0.008	22.759	0.004	0.004	0.000	0.000	0.000	0.000
487	A	544	GLY	0	0.007	-0.017	21.133	0.010	0.010	0.000	0.000	0.000	0.000
488	A	545	VAL	0	0.004	-0.008	15.107	0.000	0.000	0.000	0.000	0.000	0.000
489	A	546	SER	0	0.031	0.020	18.411	0.006	0.006	0.000	0.000	0.000	0.000
490	A	547	LEU	0	0.087	0.025	15.946	-0.030	-0.030	0.000	0.000	0.000	0.000
491	A	548	ASN	0	-0.058	-0.020	15.157	-0.044	-0.044	0.000	0.000	0.000	0.000
492	A	549	GLU	-1	-0.732	-0.846	15.174	-0.218	-0.218	0.000	0.000	0.000	0.000
493	A	550	MET	0	-0.027	-0.004	11.919	-0.022	-0.022	0.000	0.000	0.000	0.000
494	A	551	ARG	1	0.875	0.950	10.506	0.058	0.058	0.000	0.000	0.000	0.000
495	A	552	CYS	0	-0.027	-0.007	10.751	-0.008	-0.008	0.000	0.000	0.000	0.000
496	A	553	ALA	0	0.036	0.025	8.037	0.019	0.019	0.000	0.000	0.000	0.000
497	A	554	TYR	0	-0.011	-0.011	5.189	-0.130	-0.130	0.000	0.000	0.000	0.000
498	A	555	GLU	-1	-0.873	-0.939	7.117	-0.035	-0.035	0.000	0.000	0.000	0.000
499	A	556	VAL	0	0.023	0.006	9.436	0.109	0.109	0.000	0.000	0.000	0.000
500	A	557	THR	0	-0.043	-0.024	2.747	-0.590	-0.151	0.314	-0.157	-0.596	0.000
501	A	558	GLN	0	-0.052	-0.032	5.566	0.581	0.581	0.000	0.000	0.000	0.000
502	A	559	ALA	0	-0.023	-0.003	6.669	0.197	0.197	0.000	0.000	0.000	0.000
503	A	560	ASN	0	-0.011	0.017	7.874	0.133	0.133	0.000	0.000	0.000	0.000
504	A	561	GLY	0	0.042	0.026	6.574	0.072	0.072	0.000	0.000	0.000	0.000
505	A	562	LYS	1	0.844	0.926	5.460	-0.191	-0.191	0.000	0.000	0.000	0.000
506	A	563	TRP	0	0.004	-0.023	6.677	-0.104	-0.104	0.000	0.000	0.000	0.000
507	A	564	GLU	-1	-0.839	-0.922	2.662	-5.822	-2.856	1.489	-1.976	-2.478	-0.023
508	A	565	VAL	0	-0.007	-0.005	5.180	0.169	0.190	-0.001	-0.003	-0.016	0.000
509	A	566	LEU	0	-0.033	0.009	5.210	-0.253	-0.253	0.000	0.000	0.000	0.000
510	A	567	ILE	0	0.038	0.024	8.089	0.170	0.170	0.000	0.000	0.000	0.000
511	A	568	GLY	0	0.069	-0.001	11.234	-0.045	-0.045	0.000	0.000	0.000	0.000
512	A	569	SER	0	-0.040	0.000	14.183	0.043	0.043	0.000	0.000	0.000	0.000
513	A	570	THR	0	0.044	0.005	17.937	-0.014	-0.014	0.000	0.000	0.000	0.000
514	A	571	HIS	0	-0.072	-0.028	20.134	0.001	0.001	0.000	0.000	0.000	0.000
515	A	572	ILE	0	0.093	0.045	15.678	-0.005	-0.005	0.000	0.000	0.000	0.000
516	A	573	LEU	0	-0.041	-0.019	19.223	0.024	0.024	0.000	0.000	0.000	0.000
517	A	574	THR	0	0.072	0.038	20.912	-0.008	-0.008	0.000	0.000	0.000	0.000
518	A	575	PRO	0	0.066	0.042	23.531	0.003	0.003	0.000	0.000	0.000	0.000
519	A	576	GLN	0	0.019	0.009	26.312	0.005	0.005	0.000	0.000	0.000	0.000
520	A	577	LYS	1	0.891	0.969	22.786	0.177	0.177	0.000	0.000	0.000	0.000
521	A	578	LEU	0	0.011	-0.002	25.336	0.003	0.003	0.000	0.000	0.000	0.000
522	A	579	LEU	0	-0.009	0.010	27.459	0.006	0.006	0.000	0.000	0.000	0.000
523	A	580	ASP	-1	-0.834	-0.911	30.452	-0.088	-0.088	0.000	0.000	0.000	0.000
524	A	581	THR	0	-0.140	-0.099	27.835	0.001	0.001	0.000	0.000	0.000	0.000
525	A	582	LEU	0	-0.004	-0.003	30.629	0.002	0.002	0.000	0.000	0.000	0.000
526	A	583	LYS	1	0.863	0.944	32.840	0.068	0.068	0.000	0.000	0.000	0.000
527	A	584	LYS	1	0.909	0.956	33.075	0.096	0.096	0.000	0.000	0.000	0.000
528	A	585	LEU	0	0.046	0.042	32.622	-0.001	-0.001	0.000	0.000	0.000	0.000
529	A	586	ASN	0	-0.043	0.002	36.224	0.002	0.002	0.000	0.000	0.000	0.000
530	A	587	LYS	1	0.892	0.954	39.432	0.066	0.066	0.000	0.000	0.000	0.000
531	A	588	THR	0	-0.013	-0.007	40.379	-0.002	-0.002	0.000	0.000	0.000	0.000
532	A	589	ASP	-1	-0.979	-0.989	40.071	-0.072	-0.072	0.000	0.000	0.000	0.000
533	A	590	GLU	-1	-0.993	-0.983	40.910	-0.057	-0.057	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:PRO)