FMO DATABASE

FMODB ID: R9Z58

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	OptHSide
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	-9740642.293134
FMO2-HF: Nuclear repulsion	9532653.070763
FMO2-HF: Total energy	-207989.222372
FMO2-MP2: Total energy	-208600.986759

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.
-6.986	-2.304	1.497	-2.395	-3.784	-0.011

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 : 0.027 / q_NPA : -0.005

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	-0.072	-0.028	3.372	-2.243	0.574	0.071	-1.303	-1.586	0.001
4	A	8	MET	0	0.019	0.003	3.609	-1.458	-1.052	0.009	-0.160	-0.254	-0.001
5	A	9	SER	0	-0.009	0.006	5.066	0.382	0.382	0.000	0.000	0.000	0.000
6	A	10	ILE	0	0.032	0.004	7.032	0.212	0.212	0.000	0.000	0.000	0.000
7	A	11	SER	0	-0.009	-0.016	9.115	0.025	0.025	0.000	0.000	0.000	0.000
8	A	12	ASN	0	-0.060	-0.028	7.439	0.331	0.331	0.000	0.000	0.000	0.000
9	A	13	PHE	0	-0.013	0.004	11.075	0.075	0.075	0.000	0.000	0.000	0.000
10	A	14	GLN	0	-0.019	-0.016	12.902	0.037	0.037	0.000	0.000	0.000	0.000
11	A	15	PHE	0	0.010	0.028	14.086	0.052	0.052	0.000	0.000	0.000	0.000
12	A	16	PRO	0	0.036	0.007	16.170	0.011	0.011	0.000	0.000	0.000	0.000
13	A	17	TYR	0	-0.042	-0.041	17.823	0.051	0.051	0.000	0.000	0.000	0.000
14	A	18	THR	0	-0.064	-0.029	17.150	-0.053	-0.053	0.000	0.000	0.000	0.000
15	A	19	ILE	0	-0.021	-0.023	12.754	0.037	0.037	0.000	0.000	0.000	0.000
16	A	20	GLU	-1	-0.945	-0.964	15.887	-0.270	-0.270	0.000	0.000	0.000	0.000
17	A	21	GLU	-1	-0.935	-0.976	13.503	-0.453	-0.453	0.000	0.000	0.000	0.000
18	A	22	THR	0	-0.047	-0.023	14.160	0.002	0.002	0.000	0.000	0.000	0.000
19	A	23	ALA	0	-0.056	-0.015	15.541	0.005	0.005	0.000	0.000	0.000	0.000
20	A	24	ILE	0	0.019	-0.007	17.306	0.022	0.022	0.000	0.000	0.000	0.000
21	A	25	THR	0	-0.012	-0.007	20.094	0.026	0.026	0.000	0.000	0.000	0.000
22	A	26	GLU	-1	-0.762	-0.868	14.649	-0.038	-0.038	0.000	0.000	0.000	0.000
23	A	27	THR	0	0.006	0.015	18.076	0.009	0.009	0.000	0.000	0.000	0.000
24	A	28	ALA	0	0.019	0.002	17.625	0.002	0.002	0.000	0.000	0.000	0.000
25	A	29	LEU	0	0.007	-0.001	16.655	0.022	0.022	0.000	0.000	0.000	0.000
26	A	30	TRP	0	-0.014	-0.023	15.733	-0.028	-0.028	0.000	0.000	0.000	0.000
27	A	31	GLN	0	-0.069	-0.041	11.607	-0.048	-0.048	0.000	0.000	0.000	0.000
28	A	32	CYS	0	-0.033	-0.002	15.876	-0.026	-0.026	0.000	0.000	0.000	0.000
29	A	33	PHE	0	0.028	0.018	12.529	0.006	0.006	0.000	0.000	0.000	0.000
30	A	34	ASP	-1	-0.818	-0.912	18.175	-0.163	-0.163	0.000	0.000	0.000	0.000
31	A	35	GLY	0	0.064	0.012	19.237	-0.038	-0.038	0.000	0.000	0.000	0.000
32	A	36	THR	0	-0.045	-0.002	20.475	0.035	0.035	0.000	0.000	0.000	0.000
33	A	37	ARG	1	0.904	0.936	21.404	0.155	0.155	0.000	0.000	0.000	0.000
34	A	38	LYS	1	0.871	0.938	17.505	0.496	0.496	0.000	0.000	0.000	0.000
35	A	39	ALA	0	-0.054	-0.023	23.375	0.014	0.014	0.000	0.000	0.000	0.000
36	A	40	ASP	-1	-0.835	-0.923	26.373	-0.163	-0.163	0.000	0.000	0.000	0.000
37	A	41	SER	0	-0.039	0.002	26.056	0.016	0.016	0.000	0.000	0.000	0.000
38	A	42	LEU	0	0.034	0.015	27.101	0.008	0.008	0.000	0.000	0.000	0.000
39	A	43	PRO	0	-0.006	-0.003	25.409	-0.018	-0.018	0.000	0.000	0.000	0.000
40	A	44	VAL	0	-0.022	-0.006	21.331	0.008	0.008	0.000	0.000	0.000	0.000
41	A	45	THR	0	0.049	0.039	21.191	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	46	VAL	0	-0.011	0.001	15.487	0.002	0.002	0.000	0.000	0.000	0.000
43	A	47	PHE	0	0.013	0.014	17.497	0.002	0.002	0.000	0.000	0.000	0.000
44	A	48	LYS	1	0.886	0.940	7.565	0.740	0.740	0.000	0.000	0.000	0.000
45	A	49	ALA	0	0.021	0.015	13.159	0.045	0.045	0.000	0.000	0.000	0.000
46	A	50	LYS	1	0.765	0.874	11.442	-0.096	-0.096	0.000	0.000	0.000	0.000
47	A	51	ARG	1	0.699	0.819	10.721	0.124	0.124	0.000	0.000	0.000	0.000
48	A	52	SER	0	-0.032	-0.040	10.317	0.080	0.080	0.000	0.000	0.000	0.000
49	A	53	PRO	0	0.031	-0.014	11.545	-0.063	-0.063	0.000	0.000	0.000	0.000
50	A	54	GLU	-1	-0.865	-0.902	14.599	0.257	0.257	0.000	0.000	0.000	0.000
51	A	55	ASN	0	0.040	0.020	14.282	-0.061	-0.061	0.000	0.000	0.000	0.000
52	A	56	GLU	-1	-0.804	-0.881	13.953	0.035	0.035	0.000	0.000	0.000	0.000
53	A	57	SER	0	0.023	0.003	16.414	-0.035	-0.035	0.000	0.000	0.000	0.000
54	A	58	LEU	0	-0.018	-0.002	19.989	-0.022	-0.022	0.000	0.000	0.000	0.000
55	A	59	ILE	0	0.000	0.000	14.940	-0.029	-0.029	0.000	0.000	0.000	0.000
56	A	60	LEU	0	0.015	0.003	15.576	-0.036	-0.036	0.000	0.000	0.000	0.000
57	A	61	ASN	0	-0.060	-0.025	19.166	-0.023	-0.023	0.000	0.000	0.000	0.000
58	A	62	ALA	0	0.014	0.014	20.571	-0.012	-0.012	0.000	0.000	0.000	0.000
59	A	63	VAL	0	0.049	0.030	17.439	-0.012	-0.012	0.000	0.000	0.000	0.000
60	A	64	HIS	0	0.046	0.036	20.881	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	65	LYS	1	0.825	0.877	23.693	0.023	0.023	0.000	0.000	0.000	0.000
62	A	66	SER	0	0.010	-0.004	23.092	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	67	LYS	1	0.931	0.982	21.088	0.150	0.150	0.000	0.000	0.000	0.000
64	A	68	ILE	0	-0.055	-0.039	25.696	0.000	0.000	0.000	0.000	0.000	0.000
65	A	69	LEU	0	-0.044	-0.003	28.807	0.006	0.006	0.000	0.000	0.000	0.000
66	A	70	LYS	1	0.897	0.945	29.459	0.088	0.088	0.000	0.000	0.000	0.000
67	A	71	ILE	0	-0.009	-0.001	32.452	0.005	0.005	0.000	0.000	0.000	0.000
68	A	72	PRO	0	0.013	0.005	33.304	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	73	GLY	0	0.069	0.017	34.279	0.006	0.006	0.000	0.000	0.000	0.000
70	A	74	LEU	0	-0.017	-0.007	29.140	0.003	0.003	0.000	0.000	0.000	0.000
71	A	75	CYS	0	-0.015	0.003	25.814	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	76	THR	0	0.006	0.008	27.782	0.001	0.001	0.000	0.000	0.000	0.000
73	A	77	VAL	0	-0.021	-0.008	24.248	-0.012	-0.012	0.000	0.000	0.000	0.000
74	A	78	LEU	0	-0.063	-0.040	24.074	0.004	0.004	0.000	0.000	0.000	0.000
75	A	79	GLU	-1	-0.868	-0.916	20.516	-0.282	-0.282	0.000	0.000	0.000	0.000
76	A	80	THR	0	-0.038	-0.016	19.225	0.008	0.008	0.000	0.000	0.000	0.000
77	A	81	PHE	0	-0.026	-0.016	14.633	-0.020	-0.020	0.000	0.000	0.000	0.000
78	A	82	ASP	-1	-0.841	-0.936	14.149	-0.198	-0.198	0.000	0.000	0.000	0.000
79	A	83	SER	0	-0.009	0.006	12.771	0.031	0.031	0.000	0.000	0.000	0.000
80	A	84	ASP	-1	-0.727	-0.835	6.800	-1.256	-1.256	0.000	0.000	0.000	0.000
81	A	85	PRO	0	0.049	0.042	6.965	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	86	GLN	0	-0.020	-0.028	2.535	-3.499	-2.040	1.417	-0.932	-1.944	-0.011
83	A	87	SER	0	-0.039	-0.035	7.350	-0.276	-0.276	0.000	0.000	0.000	0.000
84	A	88	THR	0	-0.041	-0.014	9.615	0.122	0.122	0.000	0.000	0.000	0.000
85	A	89	PHE	0	0.019	-0.004	10.971	0.006	0.006	0.000	0.000	0.000	0.000
86	A	90	ILE	0	0.006	0.010	15.346	0.021	0.021	0.000	0.000	0.000	0.000
87	A	91	VAL	0	-0.003	0.008	18.240	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	92	THR	0	0.008	0.002	20.592	0.017	0.017	0.000	0.000	0.000	0.000
89	A	93	GLU	-1	-0.884	-0.958	24.108	-0.144	-0.144	0.000	0.000	0.000	0.000
90	A	94	ARG	1	0.828	0.922	23.802	0.184	0.184	0.000	0.000	0.000	0.000
91	A	95	VAL	0	-0.049	-0.030	24.956	0.014	0.014	0.000	0.000	0.000	0.000
92	A	96	VAL	0	0.003	0.007	25.840	-0.010	-0.010	0.000	0.000	0.000	0.000
93	A	97	PRO	0	0.020	0.019	24.575	0.007	0.007	0.000	0.000	0.000	0.000
94	A	98	PHE	0	0.031	-0.006	27.244	0.002	0.002	0.000	0.000	0.000	0.000
95	A	99	PRO	0	-0.004	0.010	29.864	0.004	0.004	0.000	0.000	0.000	0.000
96	A	100	TRP	0	0.044	-0.003	29.639	0.008	0.008	0.000	0.000	0.000	0.000
97	A	101	ASP	-1	-0.903	-0.937	30.011	-0.014	-0.014	0.000	0.000	0.000	0.000
98	A	102	ASN	0	-0.012	-0.005	33.064	0.003	0.003	0.000	0.000	0.000	0.000
99	A	103	LEU	0	0.001	0.006	35.740	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	104	GLY	0	-0.035	0.002	37.399	0.001	0.001	0.000	0.000	0.000	0.000
101	A	105	SER	0	0.015	-0.019	39.125	0.002	0.002	0.000	0.000	0.000	0.000
102	A	106	LEU	0	-0.020	-0.003	36.160	0.000	0.000	0.000	0.000	0.000	0.000
103	A	107	SER	0	-0.056	-0.046	40.606	0.001	0.001	0.000	0.000	0.000	0.000
104	A	108	GLN	0	-0.073	-0.032	42.725	0.000	0.000	0.000	0.000	0.000	0.000
105	A	109	ASN	0	-0.022	-0.006	44.307	0.002	0.002	0.000	0.000	0.000	0.000
106	A	110	LYS	1	0.905	0.925	44.688	0.013	0.013	0.000	0.000	0.000	0.000
107	A	111	PHE	0	0.022	0.009	45.843	0.000	0.000	0.000	0.000	0.000	0.000
108	A	112	GLY	0	0.090	0.038	43.154	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	113	VAL	0	-0.023	-0.005	40.324	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	114	GLU	-1	-0.846	-0.915	41.619	-0.016	-0.016	0.000	0.000	0.000	0.000
111	A	115	LEU	0	0.020	0.015	41.253	0.000	0.000	0.000	0.000	0.000	0.000
112	A	116	GLY	0	0.080	0.045	39.072	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	117	ILE	0	-0.008	-0.021	38.951	0.000	0.000	0.000	0.000	0.000	0.000
114	A	118	SER	0	-0.072	-0.051	40.517	0.000	0.000	0.000	0.000	0.000	0.000
115	A	119	GLN	0	0.051	0.025	38.075	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	120	LEU	0	0.013	0.014	34.272	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	121	LEU	0	-0.006	-0.011	37.514	0.002	0.002	0.000	0.000	0.000	0.000
118	A	122	ALA	0	-0.039	-0.017	40.376	0.001	0.001	0.000	0.000	0.000	0.000
119	A	123	THR	0	-0.018	0.005	33.978	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	124	LEU	0	0.003	-0.012	35.005	0.001	0.001	0.000	0.000	0.000	0.000
121	A	125	GLY	0	-0.059	-0.020	37.867	0.003	0.003	0.000	0.000	0.000	0.000
122	A	126	PHE	0	-0.034	-0.022	37.558	0.001	0.001	0.000	0.000	0.000	0.000
123	A	127	LEU	0	0.016	0.011	32.906	0.000	0.000	0.000	0.000	0.000	0.000
124	A	128	LYS	1	0.878	0.950	36.831	0.019	0.019	0.000	0.000	0.000	0.000
125	A	129	ASN	0	-0.007	-0.006	38.638	0.005	0.005	0.000	0.000	0.000	0.000
126	A	130	PHE	0	-0.032	-0.023	33.354	0.001	0.001	0.000	0.000	0.000	0.000
127	A	131	VAL	0	-0.023	-0.001	33.483	0.002	0.002	0.000	0.000	0.000	0.000
128	A	132	LEU	0	-0.017	-0.024	29.581	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	133	GLY	0	0.017	-0.020	30.101	0.002	0.002	0.000	0.000	0.000	0.000
130	A	134	THR	0	-0.031	-0.018	26.255	0.008	0.008	0.000	0.000	0.000	0.000
131	A	135	LEU	0	-0.037	-0.012	28.967	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	136	SER	0	0.026	0.011	28.407	0.007	0.007	0.000	0.000	0.000	0.000
133	A	137	LYS	1	0.970	0.970	29.785	-0.017	-0.017	0.000	0.000	0.000	0.000
134	A	138	ASP	-1	-0.863	-0.927	24.849	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	139	SER	0	-0.050	-0.020	26.120	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	140	VAL	0	-0.027	-0.008	28.283	-0.008	-0.008	0.000	0.000	0.000	0.000
137	A	141	PHE	0	0.034	0.012	23.417	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	142	ILE	0	-0.054	0.001	29.304	0.006	0.006	0.000	0.000	0.000	0.000
139	A	143	ASN	0	0.039	0.012	30.243	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	144	ILE	0	0.079	0.018	30.660	0.004	0.004	0.000	0.000	0.000	0.000
141	A	145	LYS	1	0.861	0.947	33.089	0.073	0.073	0.000	0.000	0.000	0.000
142	A	146	GLY	0	0.026	0.005	35.032	0.005	0.005	0.000	0.000	0.000	0.000
143	A	147	GLU	-1	-0.855	-0.891	35.774	-0.056	-0.056	0.000	0.000	0.000	0.000
144	A	148	TRP	0	-0.074	-0.033	33.914	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	149	VAL	0	-0.012	-0.017	29.700	0.002	0.002	0.000	0.000	0.000	0.000
146	A	150	LEU	0	-0.043	-0.023	29.948	0.003	0.003	0.000	0.000	0.000	0.000
147	A	151	PHE	0	0.044	0.010	20.440	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	152	GLY	0	0.016	0.025	23.948	0.010	0.010	0.000	0.000	0.000	0.000
149	A	153	LEU	0	0.016	-0.001	24.169	0.010	0.010	0.000	0.000	0.000	0.000
150	A	154	GLU	-1	-0.796	-0.896	21.478	-0.013	-0.013	0.000	0.000	0.000	0.000
151	A	155	LEU	0	-0.033	0.003	23.946	0.009	0.009	0.000	0.000	0.000	0.000
152	A	156	CYS	0	-0.070	-0.011	27.274	0.000	0.000	0.000	0.000	0.000	0.000
153	A	157	SER	0	0.027	0.006	28.614	0.001	0.001	0.000	0.000	0.000	0.000
154	A	158	SER	0	-0.025	-0.038	31.308	0.000	0.000	0.000	0.000	0.000	0.000
155	A	159	LYS	1	0.901	0.960	34.748	0.001	0.001	0.000	0.000	0.000	0.000
156	A	160	GLU	-1	-0.949	-0.935	37.508	-0.011	-0.011	0.000	0.000	0.000	0.000
157	A	161	GLY	0	0.002	0.005	37.425	0.000	0.000	0.000	0.000	0.000	0.000
158	A	162	LEU	0	0.004	0.013	33.186	0.002	0.002	0.000	0.000	0.000	0.000
159	A	163	SER	0	-0.010	-0.003	35.028	0.001	0.001	0.000	0.000	0.000	0.000
160	A	164	ALA	0	0.069	0.006	35.126	0.002	0.002	0.000	0.000	0.000	0.000
161	A	165	PHE	0	-0.013	0.002	34.180	0.003	0.003	0.000	0.000	0.000	0.000
162	A	166	GLU	-1	-0.775	-0.857	29.246	0.047	0.047	0.000	0.000	0.000	0.000
163	A	167	PHE	0	0.056	0.025	30.804	0.006	0.006	0.000	0.000	0.000	0.000
164	A	168	ALA	0	0.052	0.031	30.971	0.003	0.003	0.000	0.000	0.000	0.000
165	A	169	SER	0	-0.020	-0.007	28.879	0.006	0.006	0.000	0.000	0.000	0.000
166	A	170	ARG	1	0.795	0.873	25.969	-0.024	-0.024	0.000	0.000	0.000	0.000
167	A	171	ALA	0	0.036	0.027	26.751	0.005	0.005	0.000	0.000	0.000	0.000
168	A	172	ARG	1	0.937	0.952	28.139	-0.089	-0.089	0.000	0.000	0.000	0.000
169	A	173	SER	0	-0.042	-0.029	23.611	0.007	0.007	0.000	0.000	0.000	0.000
170	A	174	TYR	0	0.054	-0.001	23.433	0.009	0.009	0.000	0.000	0.000	0.000
171	A	175	TYR	0	-0.008	-0.025	24.325	0.003	0.003	0.000	0.000	0.000	0.000
172	A	176	ASN	0	-0.089	-0.032	24.365	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	177	ILE	0	-0.026	0.002	19.232	0.009	0.009	0.000	0.000	0.000	0.000
174	A	178	ILE	0	-0.040	-0.029	21.546	0.005	0.005	0.000	0.000	0.000	0.000
175	A	179	GLY	0	-0.007	0.023	23.490	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	180	SER	0	-0.024	-0.023	25.651	-0.009	-0.009	0.000	0.000	0.000	0.000
177	A	181	GLN	0	-0.014	-0.015	28.696	0.010	0.010	0.000	0.000	0.000	0.000
178	A	182	LEU	0	-0.012	0.000	30.964	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	183	PRO	0	-0.028	-0.006	32.528	0.000	0.000	0.000	0.000	0.000	0.000
180	A	184	CYS	0	-0.034	-0.013	35.176	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	185	GLU	-1	-0.905	-0.955	34.843	0.060	0.060	0.000	0.000	0.000	0.000
182	A	186	ASP	-1	-0.812	-0.897	36.263	0.022	0.022	0.000	0.000	0.000	0.000
183	A	187	PRO	0	0.052	0.008	35.796	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	188	ASN	0	-0.106	-0.076	37.118	-0.008	-0.008	0.000	0.000	0.000	0.000
185	A	189	THR	0	0.011	0.001	39.752	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	190	ILE	0	-0.022	0.001	32.654	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	191	ASP	-1	-0.758	-0.864	34.469	0.001	0.001	0.000	0.000	0.000	0.000
188	A	192	SER	0	-0.057	-0.057	36.900	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	193	MET	0	0.027	0.022	38.314	0.000	0.000	0.000	0.000	0.000	0.000
190	A	194	GLY	0	0.008	0.008	35.247	0.001	0.001	0.000	0.000	0.000	0.000
191	A	195	LEU	0	-0.010	-0.013	36.088	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	196	GLY	0	0.014	0.005	37.987	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	197	LEU	0	-0.007	-0.004	35.171	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	198	LEU	0	0.030	0.022	32.983	0.000	0.000	0.000	0.000	0.000	0.000
195	A	199	ILE	0	0.023	0.008	36.502	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	200	LYS	1	0.880	0.931	39.946	-0.015	-0.015	0.000	0.000	0.000	0.000
197	A	201	SER	0	-0.096	-0.045	35.864	0.002	0.002	0.000	0.000	0.000	0.000
198	A	202	LEU	0	-0.014	0.003	36.027	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	203	MET	0	-0.027	-0.002	38.853	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	204	ALA	0	0.081	0.041	42.566	0.002	0.002	0.000	0.000	0.000	0.000
201	A	205	PRO	0	0.027	0.000	43.900	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	206	SER	0	-0.036	-0.024	47.071	0.000	0.000	0.000	0.000	0.000	0.000
203	A	207	CYS	0	-0.043	-0.026	45.772	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	208	LEU	0	-0.008	0.030	44.775	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	209	PRO	0	0.062	0.037	47.632	0.001	0.001	0.000	0.000	0.000	0.000
206	A	210	LYS	1	0.964	0.954	50.633	0.001	0.001	0.000	0.000	0.000	0.000
207	A	211	ASP	-1	-0.799	-0.877	53.093	-0.006	-0.006	0.000	0.000	0.000	0.000
208	A	212	TRP	0	0.004	-0.030	44.931	0.000	0.000	0.000	0.000	0.000	0.000
209	A	213	ILE	0	-0.008	0.012	48.972	0.001	0.001	0.000	0.000	0.000	0.000
210	A	214	VAL	0	-0.013	-0.007	49.395	0.001	0.001	0.000	0.000	0.000	0.000
211	A	215	ASN	0	0.036	0.008	48.765	0.002	0.002	0.000	0.000	0.000	0.000
212	A	216	VAL	0	0.090	0.035	43.663	0.001	0.001	0.000	0.000	0.000	0.000
213	A	217	ASN	0	0.000	0.012	44.912	0.002	0.002	0.000	0.000	0.000	0.000
214	A	218	MET	0	-0.020	-0.005	46.460	0.001	0.001	0.000	0.000	0.000	0.000
215	A	219	ILE	0	-0.027	-0.001	41.728	0.001	0.001	0.000	0.000	0.000	0.000
216	A	220	SER	0	-0.016	-0.026	41.869	0.002	0.002	0.000	0.000	0.000	0.000
217	A	221	ASP	-1	-0.853	-0.893	42.116	0.021	0.021	0.000	0.000	0.000	0.000
218	A	222	GLY	0	-0.026	-0.017	43.033	0.001	0.001	0.000	0.000	0.000	0.000
219	A	223	LYS	1	0.808	0.899	43.649	-0.017	-0.017	0.000	0.000	0.000	0.000
220	A	224	ILE	0	-0.021	0.001	46.383	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	225	THR	0	0.076	0.038	44.073	0.000	0.000	0.000	0.000	0.000	0.000
222	A	226	ILE	0	0.108	0.054	38.603	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	227	GLU	-1	-0.789	-0.883	43.022	-0.013	-0.013	0.000	0.000	0.000	0.000
224	A	228	ASN	0	-0.039	-0.014	45.323	0.000	0.000	0.000	0.000	0.000	0.000
225	A	229	PHE	0	0.041	0.003	43.492	0.000	0.000	0.000	0.000	0.000	0.000
226	A	230	ARG	1	0.871	0.920	43.609	0.022	0.022	0.000	0.000	0.000	0.000
227	A	231	LYS	1	0.925	0.958	46.697	0.011	0.011	0.000	0.000	0.000	0.000
228	A	232	ARG	1	0.864	0.945	49.904	0.000	0.000	0.000	0.000	0.000	0.000
229	A	233	LEU	0	0.032	0.016	45.867	0.000	0.000	0.000	0.000	0.000	0.000
230	A	234	GLU	-1	-0.840	-0.890	47.649	-0.020	-0.020	0.000	0.000	0.000	0.000
231	A	235	ASN	0	-0.074	-0.050	50.919	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	236	THR	0	-0.109	-0.043	51.856	0.000	0.000	0.000	0.000	0.000	0.000
233	A	237	GLU	-1	-0.841	-0.920	54.410	-0.013	-0.013	0.000	0.000	0.000	0.000
234	A	238	THR	0	-0.029	-0.049	50.028	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	239	TRP	0	-0.008	-0.009	45.080	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	240	ARG	1	0.887	0.955	51.141	0.011	0.011	0.000	0.000	0.000	0.000
237	A	241	SER	0	0.012	-0.008	54.148	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	242	ASN	0	-0.066	-0.008	47.009	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	243	PRO	0	0.047	0.032	50.982	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	244	LEU	0	0.000	-0.009	45.480	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	245	ILE	0	-0.024	-0.010	46.041	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	246	ASN	0	-0.057	-0.035	47.839	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	247	PHE	0	0.042	0.028	47.247	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	248	TYR	0	-0.039	-0.054	39.948	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	249	GLN	0	-0.081	-0.046	45.942	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	250	GLU	-1	-0.828	-0.912	47.721	-0.034	-0.034	0.000	0.000	0.000	0.000
247	A	251	LEU	0	-0.015	-0.012	44.071	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	252	ARG	1	0.903	0.950	40.657	0.042	0.042	0.000	0.000	0.000	0.000
249	A	253	GLU	-1	-0.854	-0.889	44.888	-0.038	-0.038	0.000	0.000	0.000	0.000
250	A	254	LEU	0	-0.013	0.000	47.076	0.001	0.001	0.000	0.000	0.000	0.000
251	A	255	HIS	0	-0.052	-0.055	44.518	0.003	0.003	0.000	0.000	0.000	0.000
252	A	256	ILE	0	-0.010	0.005	47.853	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	257	LYS	1	0.807	0.922	50.317	0.040	0.040	0.000	0.000	0.000	0.000
254	A	258	ASP	-1	-0.772	-0.902	53.162	-0.038	-0.038	0.000	0.000	0.000	0.000
255	A	259	PRO	0	-0.016	-0.027	55.338	0.000	0.000	0.000	0.000	0.000	0.000
256	A	260	GLN	0	-0.027	-0.014	56.387	0.001	0.001	0.000	0.000	0.000	0.000
257	A	261	GLY	0	0.053	0.034	56.306	0.001	0.001	0.000	0.000	0.000	0.000
258	A	262	LYS	1	0.833	0.906	49.168	0.051	0.051	0.000	0.000	0.000	0.000
259	A	263	LEU	0	0.016	0.017	53.663	0.000	0.000	0.000	0.000	0.000	0.000
260	A	264	VAL	0	0.023	0.020	56.231	0.001	0.001	0.000	0.000	0.000	0.000
261	A	265	VAL	0	0.031	0.032	50.310	0.001	0.001	0.000	0.000	0.000	0.000
262	A	266	MET	0	-0.008	0.000	49.105	0.000	0.000	0.000	0.000	0.000	0.000
263	A	267	SER	0	-0.024	-0.029	53.517	0.001	0.001	0.000	0.000	0.000	0.000
264	A	268	ASN	0	-0.079	-0.056	54.468	0.002	0.002	0.000	0.000	0.000	0.000
265	A	269	LEU	0	-0.042	-0.012	49.409	0.001	0.001	0.000	0.000	0.000	0.000
266	A	270	GLU	-1	-0.814	-0.908	52.846	-0.031	-0.031	0.000	0.000	0.000	0.000
267	A	271	ASN	0	-0.013	-0.005	55.438	0.001	0.001	0.000	0.000	0.000	0.000
268	A	272	LEU	0	0.050	0.030	51.878	0.001	0.001	0.000	0.000	0.000	0.000
269	A	273	TYR	0	-0.106	-0.078	51.020	0.001	0.001	0.000	0.000	0.000	0.000
270	A	274	LEU	0	-0.060	-0.042	53.899	0.000	0.000	0.000	0.000	0.000	0.000
271	A	275	GLU	-1	-0.974	-0.975	57.570	-0.020	-0.020	0.000	0.000	0.000	0.000
272	A	276	SER	0	-0.056	-0.016	53.815	0.002	0.002	0.000	0.000	0.000	0.000
273	A	277	ARG	1	0.856	0.919	47.988	0.034	0.034	0.000	0.000	0.000	0.000
274	A	278	GLU	-1	-0.895	-0.968	50.384	-0.024	-0.024	0.000	0.000	0.000	0.000
275	A	279	ILE	0	-0.015	-0.004	48.728	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	280	PHE	0	-0.023	-0.010	46.440	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	281	ARG	1	0.843	0.913	45.114	0.029	0.029	0.000	0.000	0.000	0.000
278	A	282	ASN	0	-0.023	-0.009	41.963	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	283	LEU	0	0.033	0.025	41.272	0.002	0.002	0.000	0.000	0.000	0.000
280	A	284	THR	0	-0.005	0.000	35.692	0.000	0.000	0.000	0.000	0.000	0.000
281	A	285	PRO	0	-0.004	0.009	33.912	0.000	0.000	0.000	0.000	0.000	0.000
282	A	286	GLY	0	0.033	0.002	35.486	-0.003	-0.003	0.000	0.000	0.000	0.000
283	A	287	MET	0	0.002	0.013	36.782	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	288	ILE	0	0.023	0.006	40.006	0.001	0.001	0.000	0.000	0.000	0.000
285	A	289	GLU	-1	-0.818	-0.913	37.764	-0.063	-0.063	0.000	0.000	0.000	0.000
286	A	290	ASN	0	-0.037	-0.037	35.162	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	291	PHE	0	-0.011	-0.006	38.800	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	292	ILE	0	0.015	-0.001	41.285	0.001	0.001	0.000	0.000	0.000	0.000
289	A	293	ILE	0	0.011	0.016	42.948	0.001	0.001	0.000	0.000	0.000	0.000
290	A	294	PRO	0	0.003	0.012	40.747	0.001	0.001	0.000	0.000	0.000	0.000
291	A	295	GLU	-1	-0.805	-0.898	43.762	-0.061	-0.061	0.000	0.000	0.000	0.000
292	A	296	LEU	0	0.032	0.005	46.254	0.002	0.002	0.000	0.000	0.000	0.000
293	A	297	CYS	0	-0.095	-0.034	46.430	0.001	0.001	0.000	0.000	0.000	0.000
294	A	298	GLU	-1	-0.826	-0.898	45.962	-0.065	-0.065	0.000	0.000	0.000	0.000
295	A	299	ILE	0	-0.014	-0.016	48.863	0.002	0.002	0.000	0.000	0.000	0.000
296	A	300	ILE	0	-0.004	-0.010	51.030	0.002	0.002	0.000	0.000	0.000	0.000
297	A	301	LYS	1	0.880	0.921	46.168	0.068	0.068	0.000	0.000	0.000	0.000
298	A	302	LEU	0	0.002	0.005	51.936	0.001	0.001	0.000	0.000	0.000	0.000
299	A	303	LEU	0	-0.014	0.005	54.956	0.001	0.001	0.000	0.000	0.000	0.000
300	A	304	MET	0	-0.057	-0.019	54.766	0.001	0.001	0.000	0.000	0.000	0.000
301	A	305	THR	0	-0.033	-0.022	55.825	0.000	0.000	0.000	0.000	0.000	0.000
302	A	306	GLN	0	0.001	-0.014	58.484	0.002	0.002	0.000	0.000	0.000	0.000
303	A	307	SER	0	-0.009	0.008	60.800	0.002	0.002	0.000	0.000	0.000	0.000
304	A	308	ILE	0	-0.080	-0.046	59.921	0.001	0.001	0.000	0.000	0.000	0.000
305	A	309	SER	0	-0.026	-0.008	63.131	0.000	0.000	0.000	0.000	0.000	0.000
306	A	310	SER	0	-0.047	0.004	65.353	0.001	0.001	0.000	0.000	0.000	0.000
307	A	320	ASN	0	-0.041	-0.032	62.693	0.000	0.000	0.000	0.000	0.000	0.000
308	A	321	ALA	0	0.045	0.018	60.548	0.001	0.001	0.000	0.000	0.000	0.000
309	A	322	SER	0	0.045	0.019	61.101	0.000	0.000	0.000	0.000	0.000	0.000
310	A	323	HIS	0	0.028	0.017	62.253	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	324	LYS	1	0.871	0.909	58.253	0.031	0.031	0.000	0.000	0.000	0.000
312	A	325	LEU	0	-0.042	-0.012	57.537	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	326	VAL	0	0.020	-0.002	57.278	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	327	PRO	0	0.022	0.019	57.551	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	328	PHE	0	0.053	0.021	53.766	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	329	LEU	0	0.019	0.003	52.270	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	330	ALA	0	-0.012	-0.006	52.820	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	331	ILE	0	0.019	0.020	49.815	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	332	VAL	0	0.028	0.024	47.564	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	333	LEU	0	-0.043	-0.010	48.111	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	334	ASP	-1	-0.840	-0.886	49.166	-0.038	-0.038	0.000	0.000	0.000	0.000
322	A	335	LEU	0	0.035	0.015	45.775	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	336	THR	0	-0.035	-0.025	44.013	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	337	SER	0	-0.016	-0.014	43.766	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	338	GLU	-1	-0.855	-0.892	44.604	-0.038	-0.038	0.000	0.000	0.000	0.000
326	A	339	THR	0	-0.027	-0.028	40.375	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	340	ASN	0	-0.059	-0.028	38.687	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	341	THR	0	-0.012	0.003	37.557	-0.006	-0.006	0.000	0.000	0.000	0.000
329	A	342	PHE	0	0.028	-0.015	39.872	0.004	0.004	0.000	0.000	0.000	0.000
330	A	343	PRO	0	0.010	0.027	40.256	-0.005	-0.005	0.000	0.000	0.000	0.000
331	A	344	VAL	0	0.069	0.013	38.244	0.002	0.002	0.000	0.000	0.000	0.000
332	A	345	GLY	0	0.043	0.030	41.161	0.003	0.003	0.000	0.000	0.000	0.000
333	A	346	PHE	0	0.025	0.010	44.141	0.004	0.004	0.000	0.000	0.000	0.000
334	A	347	ASN	0	0.011	-0.015	45.253	0.003	0.003	0.000	0.000	0.000	0.000
335	A	348	ASP	-1	-0.811	-0.895	46.935	-0.068	-0.068	0.000	0.000	0.000	0.000
336	A	349	LEU	0	-0.011	0.002	48.698	0.003	0.003	0.000	0.000	0.000	0.000
337	A	350	ILE	0	0.019	0.015	49.513	0.003	0.003	0.000	0.000	0.000	0.000
338	A	351	THR	0	-0.034	-0.026	51.039	0.003	0.003	0.000	0.000	0.000	0.000
339	A	352	GLN	0	-0.020	-0.006	53.294	0.001	0.001	0.000	0.000	0.000	0.000
340	A	353	SER	0	-0.007	-0.028	54.591	0.003	0.003	0.000	0.000	0.000	0.000
341	A	354	PHE	0	0.003	-0.010	54.997	0.003	0.003	0.000	0.000	0.000	0.000
342	A	355	LYS	1	0.847	0.923	56.710	0.051	0.051	0.000	0.000	0.000	0.000
343	A	356	LEU	0	0.005	0.019	58.432	0.001	0.001	0.000	0.000	0.000	0.000
344	A	357	PRO	0	-0.033	-0.017	61.299	0.001	0.001	0.000	0.000	0.000	0.000
345	A	358	ASP	-1	-0.843	-0.917	62.953	-0.031	-0.031	0.000	0.000	0.000	0.000
346	A	359	ARG	1	0.878	0.923	63.596	0.027	0.027	0.000	0.000	0.000	0.000
347	A	360	GLN	0	0.038	0.008	64.205	0.000	0.000	0.000	0.000	0.000	0.000
348	A	361	VAL	0	0.026	0.021	58.422	0.000	0.000	0.000	0.000	0.000	0.000
349	A	362	ARG	1	0.863	0.937	59.665	0.037	0.037	0.000	0.000	0.000	0.000
350	A	363	PHE	0	-0.025	-0.024	60.753	0.000	0.000	0.000	0.000	0.000	0.000
351	A	364	LEU	0	0.009	0.021	56.045	0.000	0.000	0.000	0.000	0.000	0.000
352	A	365	LEU	0	0.001	-0.011	54.881	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	366	LEU	0	-0.084	-0.047	56.443	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	367	ILE	0	-0.038	-0.015	56.469	0.000	0.000	0.000	0.000	0.000	0.000
355	A	368	TYR	0	0.034	0.012	51.088	0.000	0.000	0.000	0.000	0.000	0.000
356	A	369	LEU	0	-0.014	0.005	52.456	-0.002	-0.002	0.000	0.000	0.000	0.000
357	A	370	PRO	0	-0.032	-0.029	52.406	-0.002	-0.002	0.000	0.000	0.000	0.000
358	A	371	LYS	1	0.960	0.984	49.035	0.039	0.039	0.000	0.000	0.000	0.000
359	A	372	LEU	0	0.014	0.020	48.202	-0.002	-0.002	0.000	0.000	0.000	0.000
360	A	373	ILE	0	-0.080	-0.046	48.282	-0.003	-0.003	0.000	0.000	0.000	0.000
361	A	374	GLY	0	-0.008	-0.009	44.726	0.001	0.001	0.000	0.000	0.000	0.000
362	A	375	PRO	0	-0.009	0.011	43.171	-0.004	-0.004	0.000	0.000	0.000	0.000
363	A	376	LEU	0	-0.003	0.024	44.081	-0.003	-0.003	0.000	0.000	0.000	0.000
364	A	377	SER	0	0.068	0.040	44.635	0.002	0.002	0.000	0.000	0.000	0.000
365	A	378	LYS	1	0.953	0.943	46.305	0.057	0.057	0.000	0.000	0.000	0.000
366	A	379	SER	0	-0.002	0.009	47.291	0.002	0.002	0.000	0.000	0.000	0.000
367	A	380	GLU	-1	-0.767	-0.879	46.283	-0.070	-0.070	0.000	0.000	0.000	0.000
368	A	381	ILE	0	0.027	0.016	49.670	0.003	0.003	0.000	0.000	0.000	0.000
369	A	382	SER	0	-0.075	-0.042	52.271	0.002	0.002	0.000	0.000	0.000	0.000
370	A	383	SER	0	-0.005	-0.012	52.198	0.003	0.003	0.000	0.000	0.000	0.000
371	A	384	ARG	1	0.799	0.868	48.387	0.067	0.067	0.000	0.000	0.000	0.000
372	A	385	ILE	0	-0.007	0.004	52.437	0.002	0.002	0.000	0.000	0.000	0.000
373	A	386	TYR	0	0.053	0.010	55.619	0.003	0.003	0.000	0.000	0.000	0.000
374	A	387	PRO	0	0.012	0.009	57.803	0.002	0.002	0.000	0.000	0.000	0.000
375	A	388	HIS	0	0.030	0.027	57.588	0.002	0.002	0.000	0.000	0.000	0.000
376	A	389	PHE	0	-0.009	-0.004	58.804	0.002	0.002	0.000	0.000	0.000	0.000
377	A	390	ILE	0	-0.006	-0.001	60.786	0.002	0.002	0.000	0.000	0.000	0.000
378	A	391	GLN	0	0.044	0.028	63.650	0.001	0.001	0.000	0.000	0.000	0.000
379	A	392	GLY	0	0.038	0.033	64.748	0.001	0.001	0.000	0.000	0.000	0.000
380	A	393	LEU	0	-0.050	-0.035	66.157	0.001	0.001	0.000	0.000	0.000	0.000
381	A	394	THR	0	-0.133	-0.083	68.725	0.001	0.001	0.000	0.000	0.000	0.000
382	A	395	ASP	-1	-0.760	-0.852	68.814	-0.029	-0.029	0.000	0.000	0.000	0.000
383	A	396	SER	0	0.022	0.009	70.935	0.001	0.001	0.000	0.000	0.000	0.000
384	A	397	ASP	-1	-0.833	-0.898	70.915	-0.025	-0.025	0.000	0.000	0.000	0.000
385	A	398	ALA	0	0.027	0.001	71.633	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	399	THR	0	0.010	-0.023	69.985	0.000	0.000	0.000	0.000	0.000	0.000
387	A	400	LEU	0	0.041	0.021	64.549	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	401	ARG	1	0.755	0.908	67.073	0.025	0.025	0.000	0.000	0.000	0.000
389	A	402	LEU	0	-0.017	-0.013	68.323	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	403	GLN	0	0.051	0.019	63.880	0.001	0.001	0.000	0.000	0.000	0.000
391	A	404	THR	0	0.017	0.011	63.359	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	405	LEU	0	-0.012	-0.007	63.863	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	406	LYS	1	0.849	0.919	64.519	0.025	0.025	0.000	0.000	0.000	0.000
394	A	407	THR	0	-0.013	-0.017	58.928	0.000	0.000	0.000	0.000	0.000	0.000
395	A	408	ILE	0	-0.020	-0.002	59.747	-0.002	-0.002	0.000	0.000	0.000	0.000
396	A	409	PRO	0	-0.031	-0.035	59.924	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	410	CYS	0	-0.032	-0.004	55.822	0.000	0.000	0.000	0.000	0.000	0.000
398	A	411	ILE	0	0.056	0.026	55.010	-0.002	-0.002	0.000	0.000	0.000	0.000
399	A	412	VAL	0	0.012	0.018	55.800	-0.002	-0.002	0.000	0.000	0.000	0.000
400	A	413	SER	0	0.001	-0.002	52.845	-0.002	-0.002	0.000	0.000	0.000	0.000
401	A	414	CYS	0	-0.045	-0.014	52.206	-0.003	-0.003	0.000	0.000	0.000	0.000
402	A	415	LEU	0	-0.052	0.002	53.314	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	416	THR	0	0.056	0.022	54.985	0.000	0.000	0.000	0.000	0.000	0.000
404	A	417	GLU	-1	-0.849	-0.935	55.736	-0.048	-0.048	0.000	0.000	0.000	0.000
405	A	418	ARG	1	0.830	0.880	59.422	0.042	0.042	0.000	0.000	0.000	0.000
406	A	419	GLN	0	0.007	0.012	57.475	0.001	0.001	0.000	0.000	0.000	0.000
407	A	420	LEU	0	0.030	0.027	59.047	0.002	0.002	0.000	0.000	0.000	0.000
408	A	421	ASN	0	0.001	0.005	60.756	0.003	0.003	0.000	0.000	0.000	0.000
409	A	422	ASN	0	-0.012	0.024	64.405	0.002	0.002	0.000	0.000	0.000	0.000
410	A	423	GLU	-1	-0.768	-0.877	64.204	-0.037	-0.037	0.000	0.000	0.000	0.000
411	A	424	LEU	0	0.011	0.017	62.319	0.001	0.001	0.000	0.000	0.000	0.000
412	A	425	LEU	0	0.072	0.017	65.895	0.001	0.001	0.000	0.000	0.000	0.000
413	A	426	ARG	1	0.864	0.938	69.094	0.034	0.034	0.000	0.000	0.000	0.000
414	A	427	PHE	0	0.009	0.007	66.177	0.001	0.001	0.000	0.000	0.000	0.000
415	A	428	LEU	0	-0.013	-0.004	66.777	0.001	0.001	0.000	0.000	0.000	0.000
416	A	429	ALA	0	0.009	0.002	70.845	0.001	0.001	0.000	0.000	0.000	0.000
417	A	430	LYS	1	0.880	0.954	73.414	0.028	0.028	0.000	0.000	0.000	0.000
418	A	431	THR	0	0.014	-0.027	70.646	0.001	0.001	0.000	0.000	0.000	0.000
419	A	432	GLN	0	0.009	0.012	73.850	0.000	0.000	0.000	0.000	0.000	0.000
420	A	433	VAL	0	-0.077	-0.052	75.960	0.001	0.001	0.000	0.000	0.000	0.000
421	A	434	ASP	-1	-0.782	-0.880	75.206	-0.024	-0.024	0.000	0.000	0.000	0.000
422	A	435	SER	0	-0.004	0.001	77.652	0.001	0.001	0.000	0.000	0.000	0.000
423	A	436	ASP	-1	-0.829	-0.917	76.004	-0.021	-0.021	0.000	0.000	0.000	0.000
424	A	437	VAL	0	0.043	0.001	77.338	0.000	0.000	0.000	0.000	0.000	0.000
425	A	438	GLU	-1	-0.771	-0.845	72.884	-0.021	-0.021	0.000	0.000	0.000	0.000
426	A	439	ILE	0	-0.032	-0.014	72.104	-0.001	-0.001	0.000	0.000	0.000	0.000
427	A	440	ARG	1	0.751	0.868	73.322	0.020	0.020	0.000	0.000	0.000	0.000
428	A	441	THR	0	-0.054	-0.045	74.332	0.000	0.000	0.000	0.000	0.000	0.000
429	A	442	TRP	0	0.004	-0.019	66.624	-0.001	-0.001	0.000	0.000	0.000	0.000
430	A	443	THR	0	-0.026	-0.007	70.202	-0.001	-0.001	0.000	0.000	0.000	0.000
431	A	444	VAL	0	0.025	0.021	70.810	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	445	ILE	0	-0.016	0.014	67.853	0.000	0.000	0.000	0.000	0.000	0.000
433	A	446	ILE	0	-0.004	-0.016	64.876	-0.001	-0.001	0.000	0.000	0.000	0.000
434	A	447	ILE	0	0.007	-0.003	66.428	-0.001	-0.001	0.000	0.000	0.000	0.000
435	A	448	SER	0	-0.011	-0.021	68.054	0.000	0.000	0.000	0.000	0.000	0.000
436	A	449	LYS	1	0.914	0.969	60.610	0.030	0.030	0.000	0.000	0.000	0.000
437	A	450	ILE	0	0.004	-0.008	62.331	-0.001	-0.001	0.000	0.000	0.000	0.000
438	A	451	SER	0	-0.015	0.003	63.852	-0.001	-0.001	0.000	0.000	0.000	0.000
439	A	452	THR	0	-0.009	-0.018	62.846	-0.001	-0.001	0.000	0.000	0.000	0.000
440	A	453	ILE	0	-0.027	-0.006	58.884	-0.001	-0.001	0.000	0.000	0.000	0.000
441	A	454	LEU	0	-0.007	0.009	60.421	-0.001	-0.001	0.000	0.000	0.000	0.000
442	A	455	SER	0	0.000	-0.006	60.090	0.000	0.000	0.000	0.000	0.000	0.000
443	A	456	THR	0	-0.074	-0.035	62.112	0.001	0.001	0.000	0.000	0.000	0.000
444	A	457	SER	0	0.056	0.036	65.198	0.000	0.000	0.000	0.000	0.000	0.000
445	A	458	VAL	0	0.101	0.040	66.754	0.000	0.000	0.000	0.000	0.000	0.000
446	A	459	GLY	0	0.034	0.021	68.723	0.001	0.001	0.000	0.000	0.000	0.000
447	A	460	ASN	0	-0.018	-0.030	69.019	0.001	0.001	0.000	0.000	0.000	0.000
448	A	461	ARG	1	0.961	0.991	65.677	0.028	0.028	0.000	0.000	0.000	0.000
449	A	462	SER	0	0.050	0.007	69.797	0.000	0.000	0.000	0.000	0.000	0.000
450	A	463	ASN	0	-0.020	-0.005	73.096	0.002	0.002	0.000	0.000	0.000	0.000
451	A	464	ILE	0	0.012	0.021	69.386	0.001	0.001	0.000	0.000	0.000	0.000
452	A	465	LEU	0	0.014	0.018	69.956	0.000	0.000	0.000	0.000	0.000	0.000
453	A	466	ALA	0	0.013	0.012	73.593	0.001	0.001	0.000	0.000	0.000	0.000
454	A	467	THR	0	-0.017	-0.020	76.451	0.001	0.001	0.000	0.000	0.000	0.000
455	A	468	ALA	0	0.005	0.014	74.122	0.000	0.000	0.000	0.000	0.000	0.000
456	A	469	PHE	0	0.047	0.009	72.659	0.001	0.001	0.000	0.000	0.000	0.000
457	A	470	THR	0	0.003	-0.018	77.805	0.001	0.001	0.000	0.000	0.000	0.000
458	A	471	LYS	1	0.896	0.958	78.828	0.022	0.022	0.000	0.000	0.000	0.000
459	A	472	SER	0	0.003	-0.008	77.466	0.000	0.000	0.000	0.000	0.000	0.000
460	A	473	LEU	0	0.011	0.007	79.898	0.001	0.001	0.000	0.000	0.000	0.000
461	A	474	LYS	1	0.905	0.965	82.750	0.019	0.019	0.000	0.000	0.000	0.000
462	A	475	ASP	-1	-0.764	-0.838	81.429	-0.019	-0.019	0.000	0.000	0.000	0.000
463	A	476	PRO	0	0.009	0.000	83.848	0.001	0.001	0.000	0.000	0.000	0.000
464	A	477	GLN	0	-0.021	-0.013	82.546	0.001	0.001	0.000	0.000	0.000	0.000
465	A	478	VAL	0	0.054	0.007	83.211	0.000	0.000	0.000	0.000	0.000	0.000
466	A	479	LYS	1	0.848	0.911	74.710	0.020	0.020	0.000	0.000	0.000	0.000
467	A	480	PRO	0	0.042	0.010	77.778	0.000	0.000	0.000	0.000	0.000	0.000
468	A	481	ARG	1	0.768	0.873	78.602	0.016	0.016	0.000	0.000	0.000	0.000
469	A	482	LEU	0	-0.031	-0.028	79.061	0.000	0.000	0.000	0.000	0.000	0.000
470	A	483	ALA	0	0.004	0.010	74.580	0.000	0.000	0.000	0.000	0.000	0.000
471	A	484	ALA	0	-0.006	-0.003	75.111	-0.001	-0.001	0.000	0.000	0.000	0.000
472	A	485	LEU	0	-0.021	-0.006	76.505	0.000	0.000	0.000	0.000	0.000	0.000
473	A	486	TYR	0	0.029	0.020	68.958	0.000	0.000	0.000	0.000	0.000	0.000
474	A	487	GLY	0	0.032	0.019	71.934	0.000	0.000	0.000	0.000	0.000	0.000
475	A	488	LEU	0	-0.007	0.002	72.639	0.000	0.000	0.000	0.000	0.000	0.000
476	A	489	GLU	-1	-0.830	-0.889	73.359	-0.018	-0.018	0.000	0.000	0.000	0.000
477	A	490	LYS	1	0.832	0.894	69.065	0.020	0.020	0.000	0.000	0.000	0.000
478	A	491	SER	0	-0.021	-0.016	69.760	-0.001	-0.001	0.000	0.000	0.000	0.000
479	A	492	ILE	0	0.028	0.041	71.366	-0.001	-0.001	0.000	0.000	0.000	0.000
480	A	493	GLU	-1	-0.959	-0.986	67.239	-0.022	-0.022	0.000	0.000	0.000	0.000
481	A	494	LEU	0	-0.094	-0.044	66.230	-0.001	-0.001	0.000	0.000	0.000	0.000
482	A	495	PHE	0	-0.018	-0.007	69.738	-0.001	-0.001	0.000	0.000	0.000	0.000
483	A	496	ASP	-1	-0.773	-0.879	72.510	-0.021	-0.021	0.000	0.000	0.000	0.000
484	A	497	VAL	0	0.060	0.024	73.996	0.000	0.000	0.000	0.000	0.000	0.000
485	A	498	ASN	0	0.014	0.011	76.957	0.000	0.000	0.000	0.000	0.000	0.000
486	A	499	THR	0	-0.019	-0.019	75.157	0.000	0.000	0.000	0.000	0.000	0.000
487	A	500	ILE	0	-0.015	-0.011	76.298	0.000	0.000	0.000	0.000	0.000	0.000
488	A	501	ALA	0	0.017	0.009	79.412	0.000	0.000	0.000	0.000	0.000	0.000
489	A	502	ASN	0	-0.098	-0.043	80.291	0.000	0.000	0.000	0.000	0.000	0.000
490	A	503	LYS	1	0.889	0.939	78.073	0.022	0.022	0.000	0.000	0.000	0.000
491	A	504	ILE	0	0.017	0.009	76.714	0.000	0.000	0.000	0.000	0.000	0.000
492	A	505	LEU	0	0.038	0.030	80.360	0.000	0.000	0.000	0.000	0.000	0.000
493	A	506	THR	0	0.043	0.016	83.577	0.000	0.000	0.000	0.000	0.000	0.000
494	A	507	VAL	0	-0.103	-0.040	79.515	0.000	0.000	0.000	0.000	0.000	0.000
495	A	508	ILE	0	-0.005	0.000	79.624	0.000	0.000	0.000	0.000	0.000	0.000
496	A	509	ALA	0	0.010	0.002	83.125	0.000	0.000	0.000	0.000	0.000	0.000
497	A	510	PRO	0	-0.007	-0.007	85.716	0.000	0.000	0.000	0.000	0.000	0.000
498	A	511	GLY	0	0.003	0.019	85.471	0.000	0.000	0.000	0.000	0.000	0.000
499	A	512	LEU	0	0.017	-0.002	86.527	0.000	0.000	0.000	0.000	0.000	0.000
500	A	513	LEU	0	-0.042	-0.025	88.808	0.001	0.001	0.000	0.000	0.000	0.000
501	A	514	ASP	-1	-0.771	-0.829	87.581	-0.015	-0.015	0.000	0.000	0.000	0.000
502	A	515	LYS	1	1.010	0.981	89.903	0.015	0.015	0.000	0.000	0.000	0.000
503	A	516	SER	0	-0.019	-0.006	86.481	0.001	0.001	0.000	0.000	0.000	0.000
504	A	517	PRO	0	0.036	0.010	88.758	0.000	0.000	0.000	0.000	0.000	0.000
505	A	518	ILE	0	0.011	0.005	82.103	0.000	0.000	0.000	0.000	0.000	0.000
506	A	519	VAL	0	-0.024	-0.010	83.667	0.000	0.000	0.000	0.000	0.000	0.000
507	A	520	ARG	1	0.907	0.975	85.199	0.013	0.013	0.000	0.000	0.000	0.000
508	A	521	GLY	0	-0.001	0.003	86.630	0.000	0.000	0.000	0.000	0.000	0.000
509	A	522	ARG	1	0.962	0.960	77.895	0.016	0.016	0.000	0.000	0.000	0.000
510	A	523	ALA	0	0.009	0.007	82.367	0.000	0.000	0.000	0.000	0.000	0.000
511	A	524	LYS	1	0.849	0.903	83.968	0.012	0.012	0.000	0.000	0.000	0.000
512	A	525	ILE	0	-0.008	0.004	80.639	0.000	0.000	0.000	0.000	0.000	0.000
513	A	526	LEU	0	0.010	0.023	77.374	0.000	0.000	0.000	0.000	0.000	0.000
514	A	527	PHE	0	0.000	-0.021	80.750	0.000	0.000	0.000	0.000	0.000	0.000
515	A	528	GLU	-1	-0.801	-0.893	83.223	-0.013	-0.013	0.000	0.000	0.000	0.000
516	A	529	GLU	-1	-0.841	-0.905	75.647	-0.017	-0.017	0.000	0.000	0.000	0.000
517	A	530	TYR	0	-0.090	-0.094	75.407	-0.001	-0.001	0.000	0.000	0.000	0.000
518	A	531	LEU	0	-0.041	-0.028	80.044	0.000	0.000	0.000	0.000	0.000	0.000
519	A	532	GLU	-1	-0.907	-0.938	80.837	-0.013	-0.013	0.000	0.000	0.000	0.000
520	A	533	LYS	1	0.860	0.939	72.592	0.020	0.020	0.000	0.000	0.000	0.000
521	A	534	LEU	0	-0.052	-0.052	78.763	0.000	0.000	0.000	0.000	0.000	0.000
522	A	535	GLU	-1	-0.898	-0.951	81.063	-0.013	-0.013	0.000	0.000	0.000	0.000
523	A	536	LYS	1	0.818	0.905	75.277	0.017	0.017	0.000	0.000	0.000	0.000
524	A	537	GLU	-1	-0.854	-0.930	75.428	-0.017	-0.017	0.000	0.000	0.000	0.000
525	A	538	ALA	0	-0.034	-0.015	79.366	0.000	0.000	0.000	0.000	0.000	0.000
526	A	539	GLN	0	-0.001	0.003	82.867	0.000	0.000	0.000	0.000	0.000	0.000
527	A	540	LEU	0	-0.030	-0.007	76.955	0.000	0.000	0.000	0.000	0.000	0.000
528	A	541	ILE	0	-0.046	0.000	80.558	0.000	0.000	0.000	0.000	0.000	0.000
529	A	542	GLN	0	-0.032	-0.032	80.877	0.001	0.001	0.000	0.000	0.000	0.000
530	A	543	THR	0	-0.042	-0.026	80.989	0.000	0.000	0.000	0.000	0.000	0.000
531	A	544	ASN	0	0.000	0.021	83.906	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)