FMO DATABASE

FMODB ID: Z6JYN

Calculation Name: 3VWA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3VWA

Chain ID: A

ChEMBL ID:

UniProt ID: Q12453

Base Structure: X-ray

Registration Date: 2023-09-20

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	531
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9735200.291607
FMO2-HF: Nuclear repulsion	9527214.466127
FMO2-HF: Total energy	-207985.82548
FMO2-MP2: Total energy	-208597.770301

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:5:PRO)

Summations of interaction energy for fragment #1(A:5: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.
-8.085	-2.479	0.597	-2.704	-3.498	-0.008

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.035 / q_NPA : 0.006

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	7	HIS	0	-0.086	-0.032	3.373	-2.486	0.522	0.057	-1.397	-1.667	0.003
4	A	8	MET	0	0.012	0.000	3.486	-1.808	-1.269	0.013	-0.240	-0.312	-0.002
5	A	9	SER	0	-0.010	0.008	5.260	0.276	0.276	0.000	0.000	0.000	0.000
6	A	10	ILE	0	0.039	0.009	6.988	0.232	0.232	0.000	0.000	0.000	0.000
7	A	11	SER	0	0.000	-0.014	9.251	0.054	0.054	0.000	0.000	0.000	0.000
8	A	12	ASN	0	-0.054	-0.025	7.608	0.301	0.301	0.000	0.000	0.000	0.000
9	A	13	PHE	0	-0.009	0.009	10.900	0.072	0.072	0.000	0.000	0.000	0.000
10	A	14	GLN	0	-0.020	-0.021	12.865	0.036	0.036	0.000	0.000	0.000	0.000
11	A	15	PHE	0	0.004	0.023	13.991	0.057	0.057	0.000	0.000	0.000	0.000
12	A	16	PRO	0	0.035	0.006	16.123	0.017	0.017	0.000	0.000	0.000	0.000
13	A	17	TYR	0	-0.035	-0.017	17.641	0.055	0.055	0.000	0.000	0.000	0.000
14	A	18	THR	0	-0.048	-0.020	16.808	-0.053	-0.053	0.000	0.000	0.000	0.000
15	A	19	ILE	0	-0.006	-0.012	13.051	0.033	0.033	0.000	0.000	0.000	0.000
16	A	20	GLU	-1	-0.935	-0.967	15.605	-0.212	-0.212	0.000	0.000	0.000	0.000
17	A	21	GLU	-1	-0.939	-0.970	13.331	-0.366	-0.366	0.000	0.000	0.000	0.000
18	A	22	THR	0	-0.048	-0.027	14.104	0.021	0.021	0.000	0.000	0.000	0.000
19	A	23	ALA	0	-0.064	-0.019	15.835	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	24	ILE	0	0.013	-0.007	17.489	0.019	0.019	0.000	0.000	0.000	0.000
21	A	25	THR	0	0.004	0.000	20.369	0.022	0.022	0.000	0.000	0.000	0.000
22	A	26	GLU	-1	-0.862	-0.955	14.926	0.115	0.115	0.000	0.000	0.000	0.000
23	A	27	THR	0	0.021	0.030	18.190	0.006	0.006	0.000	0.000	0.000	0.000
24	A	28	ALA	0	0.013	0.008	17.633	0.016	0.016	0.000	0.000	0.000	0.000
25	A	29	LEU	0	0.023	0.002	16.702	0.029	0.029	0.000	0.000	0.000	0.000
26	A	30	TRP	0	-0.022	-0.026	15.991	-0.020	-0.020	0.000	0.000	0.000	0.000
27	A	31	GLN	0	-0.036	-0.013	12.149	-0.011	-0.011	0.000	0.000	0.000	0.000
28	A	32	CYS	0	-0.048	-0.007	16.221	-0.034	-0.034	0.000	0.000	0.000	0.000
29	A	33	PHE	0	0.030	0.025	13.041	0.009	0.009	0.000	0.000	0.000	0.000
30	A	34	ASP	-1	-0.837	-0.915	18.285	-0.123	-0.123	0.000	0.000	0.000	0.000
31	A	35	GLY	0	0.058	0.007	19.151	-0.031	-0.031	0.000	0.000	0.000	0.000
32	A	36	THR	0	-0.068	-0.005	20.335	0.034	0.034	0.000	0.000	0.000	0.000
33	A	37	ARG	1	0.903	0.918	21.132	0.144	0.144	0.000	0.000	0.000	0.000
34	A	38	LYS	1	0.880	0.945	17.424	0.470	0.470	0.000	0.000	0.000	0.000
35	A	39	ALA	0	-0.060	-0.026	22.973	0.013	0.013	0.000	0.000	0.000	0.000
36	A	40	ASP	-1	-0.817	-0.900	26.030	-0.151	-0.151	0.000	0.000	0.000	0.000
37	A	41	SER	0	-0.037	-0.003	25.720	0.016	0.016	0.000	0.000	0.000	0.000
38	A	42	LEU	0	0.023	0.011	26.764	0.010	0.010	0.000	0.000	0.000	0.000
39	A	43	PRO	0	-0.014	-0.004	25.278	-0.016	-0.016	0.000	0.000	0.000	0.000
40	A	44	VAL	0	-0.011	-0.003	21.095	0.007	0.007	0.000	0.000	0.000	0.000
41	A	45	THR	0	0.061	0.052	21.387	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	46	VAL	0	-0.014	0.002	15.412	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	47	PHE	0	0.020	0.017	17.692	0.012	0.012	0.000	0.000	0.000	0.000
44	A	48	LYS	1	0.913	0.960	8.083	0.363	0.363	0.000	0.000	0.000	0.000
45	A	49	ALA	0	0.018	0.012	13.622	0.050	0.050	0.000	0.000	0.000	0.000
46	A	50	LYS	1	0.799	0.901	11.550	-0.205	-0.205	0.000	0.000	0.000	0.000
47	A	51	ARG	1	0.716	0.825	10.596	0.086	0.086	0.000	0.000	0.000	0.000
48	A	52	SER	0	-0.009	-0.002	10.567	0.099	0.099	0.000	0.000	0.000	0.000
49	A	53	PRO	0	0.036	-0.011	11.592	-0.077	-0.077	0.000	0.000	0.000	0.000
50	A	54	GLU	-1	-0.898	-0.942	14.591	0.330	0.330	0.000	0.000	0.000	0.000
51	A	55	ASN	0	0.011	0.002	14.525	-0.060	-0.060	0.000	0.000	0.000	0.000
52	A	56	GLU	-1	-0.803	-0.877	13.687	0.051	0.051	0.000	0.000	0.000	0.000
53	A	57	SER	0	0.012	-0.003	16.417	-0.045	-0.045	0.000	0.000	0.000	0.000
54	A	58	LEU	0	0.001	0.008	19.945	-0.023	-0.023	0.000	0.000	0.000	0.000
55	A	59	ILE	0	-0.015	-0.010	15.057	-0.029	-0.029	0.000	0.000	0.000	0.000
56	A	60	LEU	0	0.025	0.007	15.991	-0.036	-0.036	0.000	0.000	0.000	0.000
57	A	61	ASN	0	-0.057	-0.034	19.213	-0.027	-0.027	0.000	0.000	0.000	0.000
58	A	62	ALA	0	0.005	0.008	20.676	-0.014	-0.014	0.000	0.000	0.000	0.000
59	A	63	VAL	0	0.044	0.025	17.528	-0.013	-0.013	0.000	0.000	0.000	0.000
60	A	64	HIS	0	0.014	0.011	20.905	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	65	LYS	1	0.865	0.916	23.759	0.011	0.011	0.000	0.000	0.000	0.000
62	A	66	SER	0	0.028	0.009	23.285	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	67	LYS	1	0.942	0.977	22.590	0.131	0.131	0.000	0.000	0.000	0.000
64	A	68	ILE	0	-0.094	-0.054	25.753	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	69	LEU	0	-0.050	-0.013	28.855	0.005	0.005	0.000	0.000	0.000	0.000
66	A	70	LYS	1	0.943	0.977	29.964	0.079	0.079	0.000	0.000	0.000	0.000
67	A	71	ILE	0	-0.021	-0.009	32.776	0.004	0.004	0.000	0.000	0.000	0.000
68	A	72	PRO	0	0.016	0.009	33.629	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	73	GLY	0	0.092	0.021	34.571	0.005	0.005	0.000	0.000	0.000	0.000
70	A	74	LEU	0	-0.029	-0.013	29.552	0.004	0.004	0.000	0.000	0.000	0.000
71	A	75	CYS	0	-0.018	0.001	25.875	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	76	THR	0	0.013	0.016	28.064	0.001	0.001	0.000	0.000	0.000	0.000
73	A	77	VAL	0	-0.036	-0.018	24.418	-0.011	-0.011	0.000	0.000	0.000	0.000
74	A	78	LEU	0	-0.045	-0.034	24.056	0.002	0.002	0.000	0.000	0.000	0.000
75	A	79	GLU	-1	-0.885	-0.950	20.985	-0.278	-0.278	0.000	0.000	0.000	0.000
76	A	80	THR	0	-0.015	-0.008	19.392	0.012	0.012	0.000	0.000	0.000	0.000
77	A	81	PHE	0	-0.030	-0.011	14.579	-0.026	-0.026	0.000	0.000	0.000	0.000
78	A	82	ASP	-1	-0.850	-0.940	14.163	-0.182	-0.182	0.000	0.000	0.000	0.000
79	A	83	SER	0	-0.014	-0.002	13.019	0.031	0.031	0.000	0.000	0.000	0.000
80	A	84	ASP	-1	-0.732	-0.860	6.955	-1.389	-1.389	0.000	0.000	0.000	0.000
81	A	85	PRO	0	0.053	0.050	6.966	0.046	0.046	0.000	0.000	0.000	0.000
82	A	86	GLN	0	-0.041	-0.045	2.966	-3.933	-1.874	0.527	-1.067	-1.519	-0.009
83	A	87	SER	0	0.007	0.007	7.660	-0.160	-0.160	0.000	0.000	0.000	0.000
84	A	88	THR	0	-0.057	-0.030	9.792	0.098	0.098	0.000	0.000	0.000	0.000
85	A	89	PHE	0	0.002	-0.007	10.902	0.032	0.032	0.000	0.000	0.000	0.000
86	A	90	ILE	0	0.010	0.010	15.601	0.010	0.010	0.000	0.000	0.000	0.000
87	A	91	VAL	0	-0.010	0.005	18.239	0.002	0.002	0.000	0.000	0.000	0.000
88	A	92	THR	0	0.017	0.007	20.707	0.012	0.012	0.000	0.000	0.000	0.000
89	A	93	GLU	-1	-0.916	-0.978	24.243	-0.114	-0.114	0.000	0.000	0.000	0.000
90	A	94	ARG	1	0.835	0.911	23.771	0.146	0.146	0.000	0.000	0.000	0.000
91	A	95	VAL	0	-0.039	-0.021	25.170	0.011	0.011	0.000	0.000	0.000	0.000
92	A	96	VAL	0	0.001	0.003	26.000	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	97	PRO	0	0.024	0.016	24.801	0.004	0.004	0.000	0.000	0.000	0.000
94	A	98	PHE	0	0.029	-0.008	27.572	0.000	0.000	0.000	0.000	0.000	0.000
95	A	99	PRO	0	0.014	0.015	30.178	0.006	0.006	0.000	0.000	0.000	0.000
96	A	100	TRP	0	0.032	-0.005	29.821	0.003	0.003	0.000	0.000	0.000	0.000
97	A	101	ASP	-1	-0.907	-0.937	29.962	0.023	0.023	0.000	0.000	0.000	0.000
98	A	102	ASN	0	-0.022	-0.026	33.257	0.001	0.001	0.000	0.000	0.000	0.000
99	A	103	LEU	0	-0.009	0.002	35.962	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	104	GLY	0	-0.037	-0.016	37.642	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	105	SER	0	0.029	0.003	39.566	0.000	0.000	0.000	0.000	0.000	0.000
102	A	106	LEU	0	-0.016	-0.004	36.498	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	107	SER	0	-0.040	-0.026	40.942	0.000	0.000	0.000	0.000	0.000	0.000
104	A	108	GLN	0	-0.074	-0.028	42.999	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	109	ASN	0	-0.028	0.006	44.612	0.001	0.001	0.000	0.000	0.000	0.000
106	A	110	LYS	1	0.924	0.947	45.044	0.001	0.001	0.000	0.000	0.000	0.000
107	A	111	PHE	0	0.031	0.011	46.196	0.000	0.000	0.000	0.000	0.000	0.000
108	A	112	GLY	0	0.081	0.031	43.478	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	113	VAL	0	-0.022	-0.001	40.923	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	114	GLU	-1	-0.855	-0.944	41.975	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	115	LEU	0	0.009	0.010	42.027	0.000	0.000	0.000	0.000	0.000	0.000
112	A	116	GLY	0	0.076	0.039	39.466	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	117	ILE	0	0.003	-0.015	39.360	0.000	0.000	0.000	0.000	0.000	0.000
114	A	118	SER	0	-0.071	-0.053	40.872	0.000	0.000	0.000	0.000	0.000	0.000
115	A	119	GLN	0	0.047	0.026	38.387	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	120	LEU	0	0.007	0.008	34.712	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	121	LEU	0	-0.005	-0.011	37.909	0.001	0.001	0.000	0.000	0.000	0.000
118	A	122	ALA	0	-0.038	-0.019	40.728	0.000	0.000	0.000	0.000	0.000	0.000
119	A	123	THR	0	-0.003	0.019	34.397	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	124	LEU	0	-0.003	-0.009	35.258	0.000	0.000	0.000	0.000	0.000	0.000
121	A	125	GLY	0	-0.057	-0.024	38.219	0.002	0.002	0.000	0.000	0.000	0.000
122	A	126	PHE	0	-0.050	-0.029	37.964	0.000	0.000	0.000	0.000	0.000	0.000
123	A	127	LEU	0	0.026	0.014	33.077	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	128	LYS	1	0.961	1.008	37.090	0.013	0.013	0.000	0.000	0.000	0.000
125	A	129	ASN	0	-0.007	-0.003	38.580	0.005	0.005	0.000	0.000	0.000	0.000
126	A	130	PHE	0	-0.058	-0.038	33.211	0.000	0.000	0.000	0.000	0.000	0.000
127	A	131	VAL	0	-0.006	0.010	33.355	0.002	0.002	0.000	0.000	0.000	0.000
128	A	132	LEU	0	-0.045	-0.042	29.674	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	133	GLY	0	0.004	-0.026	30.249	0.003	0.003	0.000	0.000	0.000	0.000
130	A	134	THR	0	-0.042	-0.019	26.379	0.008	0.008	0.000	0.000	0.000	0.000
131	A	135	LEU	0	-0.030	-0.005	29.087	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	136	SER	0	0.035	0.015	27.991	0.007	0.007	0.000	0.000	0.000	0.000
133	A	137	LYS	1	0.972	0.974	30.112	-0.051	-0.051	0.000	0.000	0.000	0.000
134	A	138	ASP	-1	-0.856	-0.918	25.057	0.041	0.041	0.000	0.000	0.000	0.000
135	A	139	SER	0	-0.073	-0.032	26.386	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	140	VAL	0	-0.016	-0.004	28.552	-0.009	-0.009	0.000	0.000	0.000	0.000
137	A	141	PHE	0	0.037	0.014	23.944	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	142	ILE	0	-0.044	0.009	29.653	0.003	0.003	0.000	0.000	0.000	0.000
139	A	143	ASN	0	0.043	0.021	30.451	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	144	ILE	0	0.071	0.014	30.924	0.004	0.004	0.000	0.000	0.000	0.000
141	A	145	LYS	1	0.937	0.975	33.169	0.064	0.064	0.000	0.000	0.000	0.000
142	A	146	GLY	0	0.029	0.008	35.191	0.004	0.004	0.000	0.000	0.000	0.000
143	A	147	GLU	-1	-0.862	-0.853	35.978	-0.040	-0.040	0.000	0.000	0.000	0.000
144	A	148	TRP	0	-0.074	-0.016	34.256	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	149	VAL	0	-0.014	-0.022	30.077	0.000	0.000	0.000	0.000	0.000	0.000
146	A	150	LEU	0	-0.039	-0.020	30.346	0.005	0.005	0.000	0.000	0.000	0.000
147	A	151	PHE	0	0.046	0.008	20.857	-0.009	-0.009	0.000	0.000	0.000	0.000
148	A	152	GLY	0	-0.007	0.020	24.234	0.009	0.009	0.000	0.000	0.000	0.000
149	A	153	LEU	0	0.013	-0.002	24.502	0.008	0.008	0.000	0.000	0.000	0.000
150	A	154	GLU	-1	-0.792	-0.893	21.647	0.022	0.022	0.000	0.000	0.000	0.000
151	A	155	LEU	0	-0.030	0.003	24.007	0.006	0.006	0.000	0.000	0.000	0.000
152	A	156	CYS	0	-0.042	0.010	27.227	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	157	SER	0	0.016	-0.008	28.620	0.000	0.000	0.000	0.000	0.000	0.000
154	A	158	SER	0	0.023	0.017	31.322	0.000	0.000	0.000	0.000	0.000	0.000
155	A	159	LYS	1	0.979	0.983	34.779	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	160	GLU	-1	-1.012	-0.990	37.704	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	161	GLY	0	-0.008	-0.001	37.493	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	162	LEU	0	0.002	0.011	33.289	0.002	0.002	0.000	0.000	0.000	0.000
159	A	163	SER	0	-0.017	0.001	35.298	0.002	0.002	0.000	0.000	0.000	0.000
160	A	164	ALA	0	0.092	0.015	35.144	0.003	0.003	0.000	0.000	0.000	0.000
161	A	165	PHE	0	-0.014	0.000	33.922	0.003	0.003	0.000	0.000	0.000	0.000
162	A	166	GLU	-1	-0.803	-0.884	29.351	0.060	0.060	0.000	0.000	0.000	0.000
163	A	167	PHE	0	0.049	0.019	30.806	0.007	0.007	0.000	0.000	0.000	0.000
164	A	168	ALA	0	0.056	0.033	30.988	0.005	0.005	0.000	0.000	0.000	0.000
165	A	169	SER	0	-0.007	0.002	28.932	0.007	0.007	0.000	0.000	0.000	0.000
166	A	170	ARG	1	0.792	0.886	26.336	-0.037	-0.037	0.000	0.000	0.000	0.000
167	A	171	ALA	0	0.043	0.024	26.944	0.008	0.008	0.000	0.000	0.000	0.000
168	A	172	ARG	1	0.944	0.955	28.385	-0.112	-0.112	0.000	0.000	0.000	0.000
169	A	173	SER	0	-0.042	-0.026	23.985	0.011	0.011	0.000	0.000	0.000	0.000
170	A	174	TYR	0	0.056	0.004	23.642	0.015	0.015	0.000	0.000	0.000	0.000
171	A	175	TYR	0	-0.012	-0.029	24.523	0.007	0.007	0.000	0.000	0.000	0.000
172	A	176	ASN	0	-0.081	-0.022	24.322	-0.007	-0.007	0.000	0.000	0.000	0.000
173	A	177	ILE	0	-0.021	-0.001	19.658	0.011	0.011	0.000	0.000	0.000	0.000
174	A	178	ILE	0	-0.045	-0.034	21.905	0.011	0.011	0.000	0.000	0.000	0.000
175	A	179	GLY	0	-0.009	0.022	23.622	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	180	SER	0	-0.021	-0.018	25.834	-0.011	-0.011	0.000	0.000	0.000	0.000
177	A	181	GLN	0	-0.024	-0.022	28.836	0.009	0.009	0.000	0.000	0.000	0.000
178	A	182	LEU	0	-0.023	-0.004	31.212	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	183	PRO	0	-0.034	-0.002	32.724	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	184	CYS	0	-0.003	-0.004	35.362	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	185	GLU	-1	-0.930	-0.963	34.991	0.075	0.075	0.000	0.000	0.000	0.000
182	A	186	ASP	-1	-0.824	-0.897	36.524	0.032	0.032	0.000	0.000	0.000	0.000
183	A	187	PRO	0	0.033	-0.009	35.685	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	188	ASN	0	-0.110	-0.062	37.143	-0.008	-0.008	0.000	0.000	0.000	0.000
185	A	189	THR	0	0.004	-0.007	39.930	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	190	ILE	0	0.008	0.002	32.965	0.000	0.000	0.000	0.000	0.000	0.000
187	A	191	ASP	-1	-0.770	-0.866	34.668	0.018	0.018	0.000	0.000	0.000	0.000
188	A	192	SER	0	-0.058	-0.064	37.014	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	193	MET	0	0.018	0.021	38.421	0.000	0.000	0.000	0.000	0.000	0.000
190	A	194	GLY	0	0.013	0.009	35.315	0.001	0.001	0.000	0.000	0.000	0.000
191	A	195	LEU	0	-0.028	-0.015	36.149	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	196	GLY	0	0.011	-0.002	38.135	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	197	LEU	0	0.000	-0.003	35.277	0.000	0.000	0.000	0.000	0.000	0.000
194	A	198	LEU	0	0.044	0.044	33.672	0.000	0.000	0.000	0.000	0.000	0.000
195	A	199	ILE	0	0.014	0.006	36.635	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	200	LYS	1	0.906	0.948	40.116	-0.033	-0.033	0.000	0.000	0.000	0.000
197	A	201	SER	0	-0.096	-0.065	36.009	0.003	0.003	0.000	0.000	0.000	0.000
198	A	202	LEU	0	-0.029	-0.001	36.312	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	203	MET	0	-0.028	0.002	39.045	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	204	ALA	0	0.085	0.043	42.737	0.002	0.002	0.000	0.000	0.000	0.000
201	A	205	PRO	0	0.018	-0.008	43.993	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	206	SER	0	-0.036	-0.026	47.131	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	207	CYS	0	-0.039	-0.022	46.086	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	208	LEU	0	-0.031	0.016	44.923	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	209	PRO	0	0.046	0.032	47.794	0.001	0.001	0.000	0.000	0.000	0.000
206	A	210	LYS	1	0.998	0.974	50.841	-0.011	-0.011	0.000	0.000	0.000	0.000
207	A	211	ASP	-1	-0.814	-0.875	53.232	0.004	0.004	0.000	0.000	0.000	0.000
208	A	212	TRP	0	0.004	-0.030	45.437	0.000	0.000	0.000	0.000	0.000	0.000
209	A	213	ILE	0	0.006	0.008	49.121	0.001	0.001	0.000	0.000	0.000	0.000
210	A	214	VAL	0	-0.019	-0.009	49.477	0.002	0.002	0.000	0.000	0.000	0.000
211	A	215	ASN	0	0.039	0.006	48.855	0.002	0.002	0.000	0.000	0.000	0.000
212	A	216	VAL	0	0.065	0.022	43.839	0.001	0.001	0.000	0.000	0.000	0.000
213	A	217	ASN	0	0.014	-0.003	44.983	0.003	0.003	0.000	0.000	0.000	0.000
214	A	218	MET	0	-0.042	-0.018	46.489	0.001	0.001	0.000	0.000	0.000	0.000
215	A	219	ILE	0	-0.031	0.000	41.890	0.001	0.001	0.000	0.000	0.000	0.000
216	A	220	SER	0	0.012	-0.001	41.886	0.003	0.003	0.000	0.000	0.000	0.000
217	A	221	ASP	-1	-0.948	-0.949	42.184	0.035	0.035	0.000	0.000	0.000	0.000
218	A	222	GLY	0	-0.044	-0.027	43.139	0.001	0.001	0.000	0.000	0.000	0.000
219	A	223	LYS	1	0.922	0.968	43.739	-0.026	-0.026	0.000	0.000	0.000	0.000
220	A	224	ILE	0	-0.014	0.007	46.478	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	225	THR	0	0.081	0.045	44.221	0.001	0.001	0.000	0.000	0.000	0.000
222	A	226	ILE	0	0.104	0.052	38.719	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	227	GLU	-1	-0.929	-0.973	43.245	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	228	ASN	0	-0.045	-0.024	45.607	0.000	0.000	0.000	0.000	0.000	0.000
225	A	229	PHE	0	0.027	-0.003	44.046	0.000	0.000	0.000	0.000	0.000	0.000
226	A	230	ARG	1	0.943	0.981	43.988	0.012	0.012	0.000	0.000	0.000	0.000
227	A	231	LYS	1	0.981	0.990	47.002	0.004	0.004	0.000	0.000	0.000	0.000
228	A	232	ARG	1	0.879	0.955	50.276	-0.009	-0.009	0.000	0.000	0.000	0.000
229	A	233	LEU	0	0.024	0.015	46.049	0.000	0.000	0.000	0.000	0.000	0.000
230	A	234	GLU	-1	-0.903	-0.941	48.098	-0.010	-0.010	0.000	0.000	0.000	0.000
231	A	235	ASN	0	-0.072	-0.039	51.281	0.000	0.000	0.000	0.000	0.000	0.000
232	A	236	THR	0	-0.096	-0.043	52.221	0.000	0.000	0.000	0.000	0.000	0.000
233	A	237	GLU	-1	-0.872	-0.947	54.714	-0.004	-0.004	0.000	0.000	0.000	0.000
234	A	238	THR	0	-0.056	-0.065	50.363	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	239	TRP	0	0.011	0.004	45.690	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	240	ARG	1	0.898	0.961	51.513	0.003	0.003	0.000	0.000	0.000	0.000
237	A	241	SER	0	0.022	0.019	54.550	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	242	ASN	0	-0.050	-0.005	47.422	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	243	PRO	0	0.045	0.025	51.487	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	244	LEU	0	-0.007	-0.011	45.764	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	245	ILE	0	-0.013	-0.001	46.571	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	246	ASN	0	-0.055	-0.034	48.161	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	247	PHE	0	0.044	0.026	47.415	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	248	TYR	0	-0.093	-0.117	40.217	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	249	GLN	0	-0.032	-0.014	46.156	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	250	GLU	-1	-0.853	-0.908	47.966	-0.026	-0.026	0.000	0.000	0.000	0.000
247	A	251	LEU	0	-0.024	-0.014	44.576	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	252	ARG	1	0.960	0.967	41.815	0.030	0.030	0.000	0.000	0.000	0.000
249	A	253	GLU	-1	-0.969	-0.961	45.054	-0.031	-0.031	0.000	0.000	0.000	0.000
250	A	254	LEU	0	-0.017	-0.005	47.126	0.000	0.000	0.000	0.000	0.000	0.000
251	A	255	HIS	0	-0.115	-0.101	44.430	0.002	0.002	0.000	0.000	0.000	0.000
252	A	256	ILE	0	-0.005	0.009	47.985	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	257	LYS	1	0.873	0.970	50.397	0.031	0.031	0.000	0.000	0.000	0.000
254	A	258	ASP	-1	-0.811	-0.899	53.195	-0.032	-0.032	0.000	0.000	0.000	0.000
255	A	259	PRO	0	0.020	-0.023	55.327	0.000	0.000	0.000	0.000	0.000	0.000
256	A	260	GLN	0	-0.001	-0.007	56.377	0.001	0.001	0.000	0.000	0.000	0.000
257	A	261	GLY	0	0.044	0.028	56.386	0.001	0.001	0.000	0.000	0.000	0.000
258	A	262	LYS	1	0.896	0.939	49.581	0.044	0.044	0.000	0.000	0.000	0.000
259	A	263	LEU	0	0.024	0.010	53.717	0.000	0.000	0.000	0.000	0.000	0.000
260	A	264	VAL	0	-0.004	0.007	56.264	0.001	0.001	0.000	0.000	0.000	0.000
261	A	265	VAL	0	0.036	0.036	50.374	0.001	0.001	0.000	0.000	0.000	0.000
262	A	266	MET	0	-0.008	-0.001	49.033	0.000	0.000	0.000	0.000	0.000	0.000
263	A	267	SER	0	-0.015	-0.019	53.588	0.001	0.001	0.000	0.000	0.000	0.000
264	A	268	ASN	0	-0.082	-0.067	54.572	0.002	0.002	0.000	0.000	0.000	0.000
265	A	269	LEU	0	-0.048	-0.020	49.480	0.001	0.001	0.000	0.000	0.000	0.000
266	A	270	GLU	-1	-0.811	-0.909	52.970	-0.022	-0.022	0.000	0.000	0.000	0.000
267	A	271	ASN	0	0.009	0.002	55.531	0.001	0.001	0.000	0.000	0.000	0.000
268	A	272	LEU	0	0.025	0.019	51.824	0.001	0.001	0.000	0.000	0.000	0.000
269	A	273	TYR	0	-0.135	-0.124	50.984	0.001	0.001	0.000	0.000	0.000	0.000
270	A	274	LEU	0	-0.058	-0.038	54.033	0.001	0.001	0.000	0.000	0.000	0.000
271	A	275	GLU	-1	-0.970	-0.979	57.703	-0.012	-0.012	0.000	0.000	0.000	0.000
272	A	276	SER	0	-0.050	-0.021	53.779	0.001	0.001	0.000	0.000	0.000	0.000
273	A	277	ARG	1	0.868	0.948	48.420	0.022	0.022	0.000	0.000	0.000	0.000
274	A	278	GLU	-1	-0.908	-0.971	50.602	-0.013	-0.013	0.000	0.000	0.000	0.000
275	A	279	ILE	0	-0.010	-0.007	48.966	0.000	0.000	0.000	0.000	0.000	0.000
276	A	280	PHE	0	-0.004	-0.003	46.636	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	281	ARG	1	0.963	0.982	45.335	0.014	0.014	0.000	0.000	0.000	0.000
278	A	282	ASN	0	-0.021	-0.016	42.224	0.001	0.001	0.000	0.000	0.000	0.000
279	A	283	LEU	0	0.032	0.022	41.513	0.002	0.002	0.000	0.000	0.000	0.000
280	A	284	THR	0	0.003	0.001	35.765	0.001	0.001	0.000	0.000	0.000	0.000
281	A	285	PRO	0	0.000	0.003	34.194	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	286	GLY	0	0.031	0.006	35.647	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	287	MET	0	0.005	0.016	36.890	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	288	ILE	0	0.030	0.010	40.140	0.000	0.000	0.000	0.000	0.000	0.000
285	A	289	GLU	-1	-0.822	-0.914	38.069	-0.043	-0.043	0.000	0.000	0.000	0.000
286	A	290	ASN	0	-0.045	-0.042	35.048	-0.004	-0.004	0.000	0.000	0.000	0.000
287	A	291	PHE	0	-0.056	-0.021	38.809	-0.003	-0.003	0.000	0.000	0.000	0.000
288	A	292	ILE	0	0.005	-0.009	41.339	0.000	0.000	0.000	0.000	0.000	0.000
289	A	293	ILE	0	0.013	0.020	42.865	0.000	0.000	0.000	0.000	0.000	0.000
290	A	294	PRO	0	-0.005	0.002	40.815	0.000	0.000	0.000	0.000	0.000	0.000
291	A	295	GLU	-1	-0.784	-0.873	43.899	-0.052	-0.052	0.000	0.000	0.000	0.000
292	A	296	LEU	0	0.016	-0.002	46.233	0.001	0.001	0.000	0.000	0.000	0.000
293	A	297	CYS	0	-0.113	-0.048	46.349	0.000	0.000	0.000	0.000	0.000	0.000
294	A	298	GLU	-1	-0.919	-0.959	45.978	-0.055	-0.055	0.000	0.000	0.000	0.000
295	A	299	ILE	0	-0.018	-0.016	48.757	0.001	0.001	0.000	0.000	0.000	0.000
296	A	300	ILE	0	-0.008	-0.012	51.109	0.001	0.001	0.000	0.000	0.000	0.000
297	A	301	LYS	1	0.961	0.978	46.169	0.057	0.057	0.000	0.000	0.000	0.000
298	A	302	LEU	0	0.005	0.004	51.875	0.001	0.001	0.000	0.000	0.000	0.000
299	A	303	LEU	0	-0.017	0.001	54.817	0.001	0.001	0.000	0.000	0.000	0.000
300	A	304	MET	0	-0.051	-0.013	54.907	0.001	0.001	0.000	0.000	0.000	0.000
301	A	305	THR	0	-0.025	-0.013	55.580	0.000	0.000	0.000	0.000	0.000	0.000
302	A	306	GLN	0	0.003	-0.016	58.282	0.001	0.001	0.000	0.000	0.000	0.000
303	A	307	SER	0	-0.006	-0.005	60.642	0.002	0.002	0.000	0.000	0.000	0.000
304	A	308	ILE	0	-0.062	-0.020	60.066	0.001	0.001	0.000	0.000	0.000	0.000
305	A	309	SER	0	-0.024	-0.011	62.988	0.000	0.000	0.000	0.000	0.000	0.000
306	A	310	SER	0	-0.045	0.004	65.153	0.001	0.001	0.000	0.000	0.000	0.000
307	A	320	ASN	0	-0.032	-0.030	62.715	0.000	0.000	0.000	0.000	0.000	0.000
308	A	321	ALA	0	0.032	0.018	60.438	0.001	0.001	0.000	0.000	0.000	0.000
309	A	322	SER	0	0.030	0.015	61.047	0.000	0.000	0.000	0.000	0.000	0.000
310	A	323	HIS	0	0.048	0.022	62.170	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	324	LYS	1	0.858	0.908	58.243	0.024	0.024	0.000	0.000	0.000	0.000
312	A	325	LEU	0	-0.051	-0.011	57.557	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	326	VAL	0	0.025	0.003	57.198	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	327	PRO	0	0.031	0.025	57.501	0.000	0.000	0.000	0.000	0.000	0.000
315	A	328	PHE	0	0.047	0.022	53.612	0.000	0.000	0.000	0.000	0.000	0.000
316	A	329	LEU	0	0.026	-0.005	52.362	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	330	ALA	0	-0.035	-0.010	52.748	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	331	ILE	0	0.021	0.020	49.907	0.000	0.000	0.000	0.000	0.000	0.000
319	A	332	VAL	0	0.030	0.021	47.665	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	333	LEU	0	-0.046	-0.005	48.052	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	334	ASP	-1	-0.834	-0.847	49.096	-0.026	-0.026	0.000	0.000	0.000	0.000
322	A	335	LEU	0	0.038	0.008	45.785	0.000	0.000	0.000	0.000	0.000	0.000
323	A	336	THR	0	-0.041	-0.030	43.959	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	337	SER	0	-0.011	-0.016	43.700	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	338	GLU	-1	-0.990	-0.973	44.545	-0.025	-0.025	0.000	0.000	0.000	0.000
326	A	339	THR	0	-0.014	-0.011	40.368	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	340	ASN	0	-0.064	-0.033	38.697	-0.003	-0.003	0.000	0.000	0.000	0.000
328	A	341	THR	0	-0.007	0.000	37.529	-0.005	-0.005	0.000	0.000	0.000	0.000
329	A	342	PHE	0	0.020	-0.019	39.740	0.003	0.003	0.000	0.000	0.000	0.000
330	A	343	PRO	0	0.015	0.027	40.084	-0.004	-0.004	0.000	0.000	0.000	0.000
331	A	344	VAL	0	0.075	0.017	37.973	0.001	0.001	0.000	0.000	0.000	0.000
332	A	345	GLY	0	0.033	0.021	40.931	0.002	0.002	0.000	0.000	0.000	0.000
333	A	346	PHE	0	0.015	0.008	43.918	0.004	0.004	0.000	0.000	0.000	0.000
334	A	347	ASN	0	0.023	-0.008	45.058	0.003	0.003	0.000	0.000	0.000	0.000
335	A	348	ASP	-1	-0.831	-0.917	46.929	-0.059	-0.059	0.000	0.000	0.000	0.000
336	A	349	LEU	0	-0.019	-0.002	48.455	0.002	0.002	0.000	0.000	0.000	0.000
337	A	350	ILE	0	0.022	0.015	49.459	0.003	0.003	0.000	0.000	0.000	0.000
338	A	351	THR	0	-0.032	-0.025	50.861	0.002	0.002	0.000	0.000	0.000	0.000
339	A	352	GLN	0	-0.033	-0.025	53.028	0.001	0.001	0.000	0.000	0.000	0.000
340	A	353	SER	0	0.008	-0.012	54.359	0.002	0.002	0.000	0.000	0.000	0.000
341	A	354	PHE	0	-0.015	-0.010	54.511	0.002	0.002	0.000	0.000	0.000	0.000
342	A	355	LYS	1	0.898	0.957	55.447	0.046	0.046	0.000	0.000	0.000	0.000
343	A	356	LEU	0	0.001	0.012	57.959	0.001	0.001	0.000	0.000	0.000	0.000
344	A	357	PRO	0	-0.029	-0.015	61.068	0.001	0.001	0.000	0.000	0.000	0.000
345	A	358	ASP	-1	-0.866	-0.929	62.813	-0.025	-0.025	0.000	0.000	0.000	0.000
346	A	359	ARG	1	0.905	0.922	63.415	0.023	0.023	0.000	0.000	0.000	0.000
347	A	360	GLN	0	0.036	0.010	63.993	0.000	0.000	0.000	0.000	0.000	0.000
348	A	361	VAL	0	0.040	0.036	58.348	0.000	0.000	0.000	0.000	0.000	0.000
349	A	362	ARG	1	0.876	0.955	59.510	0.031	0.031	0.000	0.000	0.000	0.000
350	A	363	PHE	0	-0.008	-0.024	60.573	0.000	0.000	0.000	0.000	0.000	0.000
351	A	364	LEU	0	0.009	0.022	55.968	0.000	0.000	0.000	0.000	0.000	0.000
352	A	365	LEU	0	-0.009	-0.014	54.834	0.000	0.000	0.000	0.000	0.000	0.000
353	A	366	LEU	0	-0.081	-0.049	56.256	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	367	ILE	0	-0.027	-0.007	56.198	0.000	0.000	0.000	0.000	0.000	0.000
355	A	368	TYR	0	0.029	0.014	51.245	0.000	0.000	0.000	0.000	0.000	0.000
356	A	369	LEU	0	-0.012	0.001	52.281	-0.002	-0.002	0.000	0.000	0.000	0.000
357	A	370	PRO	0	-0.043	-0.028	52.176	-0.002	-0.002	0.000	0.000	0.000	0.000
358	A	371	LYS	1	0.979	0.984	48.813	0.028	0.028	0.000	0.000	0.000	0.000
359	A	372	LEU	0	0.017	0.013	48.015	-0.002	-0.002	0.000	0.000	0.000	0.000
360	A	373	ILE	0	-0.069	-0.037	48.027	-0.003	-0.003	0.000	0.000	0.000	0.000
361	A	374	GLY	0	-0.015	-0.014	44.432	0.002	0.002	0.000	0.000	0.000	0.000
362	A	375	PRO	0	-0.008	0.016	42.941	-0.004	-0.004	0.000	0.000	0.000	0.000
363	A	376	LEU	0	-0.009	0.021	43.799	-0.003	-0.003	0.000	0.000	0.000	0.000
364	A	377	SER	0	0.047	0.029	44.336	0.002	0.002	0.000	0.000	0.000	0.000
365	A	378	LYS	1	1.035	0.989	45.938	0.047	0.047	0.000	0.000	0.000	0.000
366	A	379	SER	0	0.012	0.017	47.126	0.002	0.002	0.000	0.000	0.000	0.000
367	A	380	GLU	-1	-0.788	-0.895	45.660	-0.061	-0.061	0.000	0.000	0.000	0.000
368	A	381	ILE	0	0.032	0.016	49.133	0.002	0.002	0.000	0.000	0.000	0.000
369	A	382	SER	0	-0.075	-0.036	51.912	0.002	0.002	0.000	0.000	0.000	0.000
370	A	383	SER	0	-0.012	-0.013	51.719	0.002	0.002	0.000	0.000	0.000	0.000
371	A	384	ARG	1	0.850	0.903	48.459	0.058	0.058	0.000	0.000	0.000	0.000
372	A	385	ILE	0	-0.014	0.010	52.213	0.002	0.002	0.000	0.000	0.000	0.000
373	A	386	TYR	0	0.041	0.004	55.282	0.002	0.002	0.000	0.000	0.000	0.000
374	A	387	PRO	0	0.011	0.007	57.319	0.002	0.002	0.000	0.000	0.000	0.000
375	A	388	HIS	0	0.008	0.004	57.586	0.001	0.001	0.000	0.000	0.000	0.000
376	A	389	PHE	0	-0.024	-0.015	58.482	0.002	0.002	0.000	0.000	0.000	0.000
377	A	390	ILE	0	-0.010	0.003	60.485	0.002	0.002	0.000	0.000	0.000	0.000
378	A	391	GLN	0	0.057	0.030	63.321	0.001	0.001	0.000	0.000	0.000	0.000
379	A	392	GLY	0	0.028	0.022	64.463	0.001	0.001	0.000	0.000	0.000	0.000
380	A	393	LEU	0	-0.046	-0.033	65.883	0.001	0.001	0.000	0.000	0.000	0.000
381	A	394	THR	0	-0.170	-0.092	68.433	0.001	0.001	0.000	0.000	0.000	0.000
382	A	395	ASP	-1	-0.776	-0.864	68.567	-0.024	-0.024	0.000	0.000	0.000	0.000
383	A	396	SER	0	0.018	-0.003	70.673	0.001	0.001	0.000	0.000	0.000	0.000
384	A	397	ASP	-1	-0.774	-0.820	70.722	-0.019	-0.019	0.000	0.000	0.000	0.000
385	A	398	ALA	0	0.027	-0.002	71.422	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	399	THR	0	-0.046	-0.080	69.777	0.000	0.000	0.000	0.000	0.000	0.000
387	A	400	LEU	0	0.063	0.025	64.371	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	401	ARG	1	0.716	0.883	66.853	0.020	0.020	0.000	0.000	0.000	0.000
389	A	402	LEU	0	-0.008	-0.008	68.079	0.000	0.000	0.000	0.000	0.000	0.000
390	A	403	GLN	0	0.011	-0.002	63.637	0.000	0.000	0.000	0.000	0.000	0.000
391	A	404	THR	0	0.002	-0.007	63.042	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	405	LEU	0	-0.002	-0.002	63.605	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	406	LYS	1	0.894	0.940	64.231	0.018	0.018	0.000	0.000	0.000	0.000
394	A	407	THR	0	-0.004	-0.005	58.664	0.000	0.000	0.000	0.000	0.000	0.000
395	A	408	ILE	0	-0.023	-0.001	59.483	-0.001	-0.001	0.000	0.000	0.000	0.000
396	A	409	PRO	0	-0.039	-0.044	59.615	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	410	CYS	0	-0.019	0.006	55.566	0.000	0.000	0.000	0.000	0.000	0.000
398	A	411	ILE	0	0.043	0.022	54.723	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	412	VAL	0	0.016	0.009	55.451	-0.002	-0.002	0.000	0.000	0.000	0.000
400	A	413	SER	0	-0.034	-0.017	52.595	-0.001	-0.001	0.000	0.000	0.000	0.000
401	A	414	CYS	0	-0.071	-0.026	51.777	-0.003	-0.003	0.000	0.000	0.000	0.000
402	A	415	LEU	0	-0.058	-0.003	52.926	-0.002	-0.002	0.000	0.000	0.000	0.000
403	A	416	THR	0	0.064	0.024	54.428	0.000	0.000	0.000	0.000	0.000	0.000
404	A	417	GLU	-1	-0.847	-0.939	55.605	-0.042	-0.042	0.000	0.000	0.000	0.000
405	A	418	ARG	1	0.872	0.925	59.036	0.038	0.038	0.000	0.000	0.000	0.000
406	A	419	GLN	0	0.027	0.010	56.994	0.001	0.001	0.000	0.000	0.000	0.000
407	A	420	LEU	0	0.029	0.024	58.337	0.002	0.002	0.000	0.000	0.000	0.000
408	A	421	ASN	0	-0.010	0.005	60.319	0.003	0.003	0.000	0.000	0.000	0.000
409	A	422	ASN	0	-0.053	-0.004	64.001	0.002	0.002	0.000	0.000	0.000	0.000
410	A	423	GLU	-1	-0.820	-0.925	63.608	-0.033	-0.033	0.000	0.000	0.000	0.000
411	A	424	LEU	0	0.024	0.026	62.562	0.001	0.001	0.000	0.000	0.000	0.000
412	A	425	LEU	0	0.065	0.010	65.491	0.001	0.001	0.000	0.000	0.000	0.000
413	A	426	ARG	1	0.890	0.962	68.689	0.029	0.029	0.000	0.000	0.000	0.000
414	A	427	PHE	0	0.007	0.006	65.495	0.001	0.001	0.000	0.000	0.000	0.000
415	A	428	LEU	0	-0.012	-0.005	66.393	0.001	0.001	0.000	0.000	0.000	0.000
416	A	429	ALA	0	0.017	0.006	70.491	0.001	0.001	0.000	0.000	0.000	0.000
417	A	430	LYS	1	0.936	0.975	73.115	0.024	0.024	0.000	0.000	0.000	0.000
418	A	431	THR	0	0.022	-0.022	70.577	0.000	0.000	0.000	0.000	0.000	0.000
419	A	432	GLN	0	-0.023	-0.015	73.537	0.000	0.000	0.000	0.000	0.000	0.000
420	A	433	VAL	0	-0.090	-0.052	75.644	0.001	0.001	0.000	0.000	0.000	0.000
421	A	434	ASP	-1	-0.776	-0.861	74.668	-0.020	-0.020	0.000	0.000	0.000	0.000
422	A	435	SER	0	0.029	0.008	77.367	0.001	0.001	0.000	0.000	0.000	0.000
423	A	436	ASP	-1	-0.845	-0.925	75.749	-0.016	-0.016	0.000	0.000	0.000	0.000
424	A	437	VAL	0	0.031	-0.003	77.100	0.000	0.000	0.000	0.000	0.000	0.000
425	A	438	GLU	-1	-0.807	-0.881	72.803	-0.015	-0.015	0.000	0.000	0.000	0.000
426	A	439	ILE	0	-0.037	-0.009	71.824	0.000	0.000	0.000	0.000	0.000	0.000
427	A	440	ARG	1	0.748	0.873	73.062	0.016	0.016	0.000	0.000	0.000	0.000
428	A	441	THR	0	-0.065	-0.045	74.181	0.000	0.000	0.000	0.000	0.000	0.000
429	A	442	TRP	0	0.025	-0.006	66.622	0.000	0.000	0.000	0.000	0.000	0.000
430	A	443	THR	0	-0.007	0.003	69.938	-0.001	-0.001	0.000	0.000	0.000	0.000
431	A	444	VAL	0	0.013	0.016	70.505	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	445	ILE	0	-0.020	0.012	67.673	0.000	0.000	0.000	0.000	0.000	0.000
433	A	446	ILE	0	-0.002	-0.015	64.786	0.000	0.000	0.000	0.000	0.000	0.000
434	A	447	ILE	0	0.007	-0.001	66.110	-0.001	-0.001	0.000	0.000	0.000	0.000
435	A	448	SER	0	-0.003	-0.017	67.706	0.000	0.000	0.000	0.000	0.000	0.000
436	A	449	LYS	1	0.889	0.956	60.595	0.023	0.023	0.000	0.000	0.000	0.000
437	A	450	ILE	0	-0.010	-0.005	62.486	-0.001	-0.001	0.000	0.000	0.000	0.000
438	A	451	SER	0	-0.004	0.003	63.470	-0.001	-0.001	0.000	0.000	0.000	0.000
439	A	452	THR	0	-0.005	-0.012	62.488	-0.001	-0.001	0.000	0.000	0.000	0.000
440	A	453	ILE	0	-0.030	-0.007	58.272	-0.001	-0.001	0.000	0.000	0.000	0.000
441	A	454	LEU	0	-0.017	0.001	60.088	-0.001	-0.001	0.000	0.000	0.000	0.000
442	A	455	SER	0	0.007	-0.015	59.872	0.000	0.000	0.000	0.000	0.000	0.000
443	A	456	THR	0	-0.081	-0.031	61.868	0.000	0.000	0.000	0.000	0.000	0.000
444	A	457	SER	0	0.037	0.029	65.031	0.000	0.000	0.000	0.000	0.000	0.000
445	A	458	VAL	0	0.105	0.042	66.496	0.000	0.000	0.000	0.000	0.000	0.000
446	A	459	GLY	0	0.046	0.026	68.600	0.001	0.001	0.000	0.000	0.000	0.000
447	A	460	ASN	0	0.010	-0.013	69.085	0.001	0.001	0.000	0.000	0.000	0.000
448	A	461	ARG	1	0.951	0.990	65.365	0.023	0.023	0.000	0.000	0.000	0.000
449	A	462	SER	0	0.069	0.015	69.547	0.001	0.001	0.000	0.000	0.000	0.000
450	A	463	ASN	0	-0.016	-0.001	72.867	0.001	0.001	0.000	0.000	0.000	0.000
451	A	464	ILE	0	0.001	0.021	68.924	0.000	0.000	0.000	0.000	0.000	0.000
452	A	465	LEU	0	0.015	0.018	69.504	0.000	0.000	0.000	0.000	0.000	0.000
453	A	466	ALA	0	0.022	0.016	73.241	0.001	0.001	0.000	0.000	0.000	0.000
454	A	467	THR	0	-0.027	-0.025	76.039	0.001	0.001	0.000	0.000	0.000	0.000
455	A	468	ALA	0	0.020	0.019	73.749	0.000	0.000	0.000	0.000	0.000	0.000
456	A	469	PHE	0	0.056	0.016	72.435	0.000	0.000	0.000	0.000	0.000	0.000
457	A	470	THR	0	-0.008	-0.018	77.467	0.001	0.001	0.000	0.000	0.000	0.000
458	A	471	LYS	1	0.906	0.955	78.477	0.018	0.018	0.000	0.000	0.000	0.000
459	A	472	SER	0	0.031	0.011	77.077	0.000	0.000	0.000	0.000	0.000	0.000
460	A	473	LEU	0	0.009	0.011	79.591	0.000	0.000	0.000	0.000	0.000	0.000
461	A	474	LYS	1	0.910	0.974	82.450	0.015	0.015	0.000	0.000	0.000	0.000
462	A	475	ASP	-1	-0.786	-0.849	81.125	-0.015	-0.015	0.000	0.000	0.000	0.000
463	A	476	PRO	0	0.018	0.001	83.564	0.001	0.001	0.000	0.000	0.000	0.000
464	A	477	GLN	0	-0.036	-0.026	82.320	0.001	0.001	0.000	0.000	0.000	0.000
465	A	478	VAL	0	0.064	0.016	82.856	0.000	0.000	0.000	0.000	0.000	0.000
466	A	479	LYS	1	0.848	0.921	74.982	0.014	0.014	0.000	0.000	0.000	0.000
467	A	480	PRO	0	0.045	0.012	77.530	0.000	0.000	0.000	0.000	0.000	0.000
468	A	481	ARG	1	0.755	0.856	78.340	0.012	0.012	0.000	0.000	0.000	0.000
469	A	482	LEU	0	-0.031	-0.027	78.809	0.000	0.000	0.000	0.000	0.000	0.000
470	A	483	ALA	0	0.002	0.013	74.330	0.000	0.000	0.000	0.000	0.000	0.000
471	A	484	ALA	0	-0.004	-0.004	74.851	0.000	0.000	0.000	0.000	0.000	0.000
472	A	485	LEU	0	-0.017	-0.007	76.221	0.000	0.000	0.000	0.000	0.000	0.000
473	A	486	TYR	0	0.033	0.024	68.482	0.000	0.000	0.000	0.000	0.000	0.000
474	A	487	GLY	0	0.024	0.015	71.657	0.000	0.000	0.000	0.000	0.000	0.000
475	A	488	LEU	0	-0.002	-0.003	72.340	0.000	0.000	0.000	0.000	0.000	0.000
476	A	489	GLU	-1	-0.910	-0.919	73.596	-0.012	-0.012	0.000	0.000	0.000	0.000
477	A	490	LYS	1	0.909	0.948	68.384	0.014	0.014	0.000	0.000	0.000	0.000
478	A	491	SER	0	-0.008	-0.008	69.463	-0.001	-0.001	0.000	0.000	0.000	0.000
479	A	492	ILE	0	0.029	0.046	71.076	-0.001	-0.001	0.000	0.000	0.000	0.000
480	A	493	GLU	-1	-0.929	-0.976	66.833	-0.016	-0.016	0.000	0.000	0.000	0.000
481	A	494	LEU	0	-0.119	-0.053	65.986	-0.001	-0.001	0.000	0.000	0.000	0.000
482	A	495	PHE	0	-0.020	-0.006	69.561	-0.001	-0.001	0.000	0.000	0.000	0.000
483	A	496	ASP	-1	-0.786	-0.880	72.397	-0.017	-0.017	0.000	0.000	0.000	0.000
484	A	497	VAL	0	0.066	0.013	73.934	0.000	0.000	0.000	0.000	0.000	0.000
485	A	498	ASN	0	0.003	0.002	76.866	0.000	0.000	0.000	0.000	0.000	0.000
486	A	499	THR	0	-0.023	-0.029	75.249	0.000	0.000	0.000	0.000	0.000	0.000
487	A	500	ILE	0	-0.004	-0.008	76.216	0.000	0.000	0.000	0.000	0.000	0.000
488	A	501	ALA	0	0.011	0.007	79.278	0.000	0.000	0.000	0.000	0.000	0.000
489	A	502	ASN	0	-0.100	-0.031	80.142	0.000	0.000	0.000	0.000	0.000	0.000
490	A	503	LYS	1	0.880	0.927	77.425	0.018	0.018	0.000	0.000	0.000	0.000
491	A	504	ILE	0	0.012	0.012	76.588	0.000	0.000	0.000	0.000	0.000	0.000
492	A	505	LEU	0	0.037	0.026	80.130	0.000	0.000	0.000	0.000	0.000	0.000
493	A	506	THR	0	0.037	0.011	83.357	0.000	0.000	0.000	0.000	0.000	0.000
494	A	507	VAL	0	-0.094	-0.032	79.241	0.000	0.000	0.000	0.000	0.000	0.000
495	A	508	ILE	0	-0.002	-0.003	79.193	0.000	0.000	0.000	0.000	0.000	0.000
496	A	509	ALA	0	0.003	-0.002	82.801	0.000	0.000	0.000	0.000	0.000	0.000
497	A	510	PRO	0	0.007	-0.001	85.509	0.000	0.000	0.000	0.000	0.000	0.000
498	A	511	GLY	0	0.014	0.026	85.189	0.000	0.000	0.000	0.000	0.000	0.000
499	A	512	LEU	0	0.021	-0.001	86.244	0.000	0.000	0.000	0.000	0.000	0.000
500	A	513	LEU	0	-0.059	-0.028	88.534	0.000	0.000	0.000	0.000	0.000	0.000
501	A	514	ASP	-1	-0.766	-0.829	86.997	-0.012	-0.012	0.000	0.000	0.000	0.000
502	A	515	LYS	1	1.002	0.971	89.643	0.012	0.012	0.000	0.000	0.000	0.000
503	A	516	SER	0	-0.028	-0.005	86.078	0.001	0.001	0.000	0.000	0.000	0.000
504	A	517	PRO	0	0.051	0.008	88.547	0.000	0.000	0.000	0.000	0.000	0.000
505	A	518	ILE	0	0.008	0.002	81.772	0.000	0.000	0.000	0.000	0.000	0.000
506	A	519	VAL	0	-0.028	-0.005	83.410	0.000	0.000	0.000	0.000	0.000	0.000
507	A	520	ARG	1	0.921	0.992	84.967	0.009	0.009	0.000	0.000	0.000	0.000
508	A	521	GLY	0	-0.009	-0.001	86.439	0.000	0.000	0.000	0.000	0.000	0.000
509	A	522	ARG	1	0.956	0.956	77.966	0.011	0.011	0.000	0.000	0.000	0.000
510	A	523	ALA	0	0.013	0.013	82.133	0.000	0.000	0.000	0.000	0.000	0.000
511	A	524	LYS	1	0.934	0.950	83.715	0.008	0.008	0.000	0.000	0.000	0.000
512	A	525	ILE	0	-0.008	0.001	80.479	0.000	0.000	0.000	0.000	0.000	0.000
513	A	526	LEU	0	0.023	0.024	77.125	0.000	0.000	0.000	0.000	0.000	0.000
514	A	527	PHE	0	-0.011	-0.027	80.488	0.000	0.000	0.000	0.000	0.000	0.000
515	A	528	GLU	-1	-0.857	-0.926	83.009	-0.009	-0.009	0.000	0.000	0.000	0.000
516	A	529	GLU	-1	-0.843	-0.904	75.291	-0.012	-0.012	0.000	0.000	0.000	0.000
517	A	530	TYR	0	-0.122	-0.129	75.197	-0.001	-0.001	0.000	0.000	0.000	0.000
518	A	531	LEU	0	-0.038	-0.018	79.865	0.000	0.000	0.000	0.000	0.000	0.000
519	A	532	GLU	-1	-0.890	-0.941	80.334	-0.009	-0.009	0.000	0.000	0.000	0.000
520	A	533	LYS	1	0.846	0.939	72.732	0.015	0.015	0.000	0.000	0.000	0.000
521	A	534	LEU	0	-0.056	-0.049	78.692	0.000	0.000	0.000	0.000	0.000	0.000
522	A	535	GLU	-1	-0.894	-0.947	81.006	-0.010	-0.010	0.000	0.000	0.000	0.000
523	A	536	LYS	1	0.832	0.912	75.323	0.012	0.012	0.000	0.000	0.000	0.000
524	A	537	GLU	-1	-0.867	-0.937	75.425	-0.012	-0.012	0.000	0.000	0.000	0.000
525	A	538	ALA	0	-0.026	-0.018	79.281	0.000	0.000	0.000	0.000	0.000	0.000
526	A	539	GLN	0	0.003	0.005	82.779	0.000	0.000	0.000	0.000	0.000	0.000
527	A	540	LEU	0	-0.034	-0.010	76.813	0.000	0.000	0.000	0.000	0.000	0.000
528	A	541	ILE	0	-0.042	0.001	80.433	0.000	0.000	0.000	0.000	0.000	0.000
529	A	542	GLN	0	-0.046	-0.038	81.166	0.001	0.001	0.000	0.000	0.000	0.000
530	A	543	THR	0	-0.057	-0.025	81.579	0.000	0.000	0.000	0.000	0.000	0.000
531	A	544	ASN	0	0.010	0.018	83.748	0.000	0.000	0.000	0.000	0.000	0.000

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