FMO DATABASE

FMODB ID: 2NV4R

Calculation Name: 1A6C-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1A6C

Chain ID: A

ChEMBL ID:

UniProt ID: Q88894

Base Structure: X-ray

Registration Date: 2023-09-24

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	513
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9746822.59882
FMO2-HF: Nuclear repulsion	9545675.098347
FMO2-HF: Total energy	-201147.500473
FMO2-MP2: Total energy	-201730.167165

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

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

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

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.
-0.043	0.872	0.002	-0.364	-0.552	0.002

Interaction energy analysis for fragmet #1(A:1:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

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

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

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

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

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

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	THR	0	0.038	0.021	3.821	-0.580	0.335	0.002	-0.364	-0.552	0.002
4	A	4	VAL	0	-0.031	-0.003	6.189	0.333	0.333	0.000	0.000	0.000	0.000
5	A	5	VAL	0	0.006	0.001	6.864	0.310	0.310	0.000	0.000	0.000	0.000
6	A	6	PRO	0	-0.004	-0.001	9.887	-0.110	-0.110	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.755	-0.873	12.782	0.078	0.078	0.000	0.000	0.000	0.000
8	A	8	PRO	0	-0.011	-0.005	14.612	-0.021	-0.021	0.000	0.000	0.000	0.000
9	A	9	THR	0	0.007	-0.008	16.944	-0.019	-0.019	0.000	0.000	0.000	0.000
10	A	10	CYS	0	-0.034	0.001	19.005	-0.022	-0.022	0.000	0.000	0.000	0.000
11	A	11	CYS	0	-0.085	-0.032	20.889	0.014	0.014	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.070	0.028	24.560	0.004	0.004	0.000	0.000	0.000	0.000
13	A	13	THR	0	-0.065	-0.038	24.231	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	14	LEU	0	0.060	0.044	26.957	0.002	0.002	0.000	0.000	0.000	0.000
15	A	15	SER	0	-0.054	-0.023	28.563	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	16	PHE	0	0.040	0.018	30.572	0.003	0.003	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.898	0.938	32.371	0.013	0.013	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.009	0.014	33.593	0.003	0.003	0.000	0.000	0.000	0.000
19	A	19	PRO	0	-0.026	-0.024	36.101	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.953	0.982	38.584	0.025	0.025	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.818	-0.909	39.492	-0.026	-0.026	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.033	-0.009	39.680	0.002	0.002	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.877	0.927	41.699	0.023	0.023	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.925	0.946	43.234	0.022	0.022	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.056	0.036	42.643	0.000	0.000	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.847	0.949	40.174	0.015	0.015	0.000	0.000	0.000	0.000
27	A	27	HIS	0	0.034	0.017	39.452	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.098	-0.037	35.575	0.000	0.000	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.014	0.008	36.499	0.001	0.001	0.000	0.000	0.000	0.000
30	A	30	THR	0	0.019	0.017	36.861	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	31	PHE	0	0.001	-0.014	28.212	0.000	0.000	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.836	-0.913	34.205	0.023	0.023	0.000	0.000	0.000	0.000
33	A	33	ILE	0	-0.007	-0.016	31.337	0.003	0.003	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.869	0.923	32.099	-0.028	-0.028	0.000	0.000	0.000	0.000
35	A	35	GLN	0	-0.002	-0.004	33.390	0.004	0.004	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.040	0.026	29.750	0.004	0.004	0.000	0.000	0.000	0.000
37	A	37	ILE	0	-0.074	-0.059	28.726	0.006	0.006	0.000	0.000	0.000	0.000
38	A	38	MET	0	-0.088	-0.056	29.142	0.008	0.008	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.853	-0.892	31.406	0.041	0.041	0.000	0.000	0.000	0.000
40	A	40	TYR	0	-0.104	-0.048	21.177	0.008	0.008	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.003	-0.010	24.929	0.004	0.004	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.064	0.017	26.015	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.041	0.003	20.212	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	44	HIS	1	0.864	0.881	21.341	-0.112	-0.112	0.000	0.000	0.000	0.000
45	A	45	SER	0	0.074	0.060	26.067	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	46	GLN	0	-0.006	-0.012	28.215	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.793	-0.879	25.735	0.099	0.099	0.000	0.000	0.000	0.000
48	A	48	TRP	0	0.007	0.010	29.003	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	49	CYS	0	-0.064	-0.045	31.483	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	50	ALA	0	-0.048	-0.016	31.255	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.791	0.878	27.102	-0.093	-0.093	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.041	0.040	33.319	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	53	ILE	0	-0.015	-0.019	36.225	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	54	VAL	0	0.016	0.017	30.944	0.003	0.003	0.000	0.000	0.000	0.000
55	A	55	ASN	0	0.024	-0.003	32.238	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	56	PRO	0	-0.005	0.002	29.273	0.000	0.000	0.000	0.000	0.000	0.000
57	A	57	THR	0	0.037	0.028	26.938	-0.008	-0.008	0.000	0.000	0.000	0.000
58	A	58	PHE	0	-0.005	0.004	26.335	0.003	0.003	0.000	0.000	0.000	0.000
59	A	59	THR	0	0.022	-0.003	22.747	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	60	VAL	0	-0.026	-0.011	24.447	0.003	0.003	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.903	0.941	20.093	0.030	0.030	0.000	0.000	0.000	0.000
62	A	62	MET	0	-0.071	-0.034	24.557	0.007	0.007	0.000	0.000	0.000	0.000
63	A	63	HIS	0	0.045	0.013	19.992	-0.020	-0.020	0.000	0.000	0.000	0.000
64	A	64	ALA	0	-0.001	-0.012	24.629	0.007	0.007	0.000	0.000	0.000	0.000
65	A	65	PRO	0	0.021	0.006	24.554	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.908	0.973	24.763	0.108	0.108	0.000	0.000	0.000	0.000
67	A	67	ASN	0	-0.032	-0.018	26.663	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	68	ALA	0	0.022	-0.007	29.622	0.004	0.004	0.000	0.000	0.000	0.000
69	A	69	PHE	0	-0.001	-0.004	31.707	0.002	0.002	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.016	0.028	33.755	0.004	0.004	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.007	0.007	34.874	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.009	-0.009	34.141	0.004	0.004	0.000	0.000	0.000	0.000
73	A	73	SER	0	0.020	-0.002	34.563	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.014	0.000	32.788	0.003	0.003	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.005	0.014	33.965	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	76	CYS	0	-0.043	-0.013	32.970	0.003	0.003	0.000	0.000	0.000	0.000
77	A	77	THR	0	-0.026	-0.005	35.038	0.000	0.000	0.000	0.000	0.000	0.000
78	A	78	PHE	0	0.000	-0.015	35.349	0.002	0.002	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.813	-0.917	37.393	0.005	0.005	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.768	-0.859	39.492	0.019	0.019	0.000	0.000	0.000	0.000
81	A	81	TYR	0	-0.051	-0.052	40.972	0.002	0.002	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.873	0.979	44.732	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.875	0.941	41.735	0.003	0.003	0.000	0.000	0.000	0.000
84	A	84	ILE	0	0.009	0.018	45.365	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.774	-0.897	44.518	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	86	LEU	0	0.047	0.004	47.565	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	87	PRO	0	-0.021	-0.008	50.658	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	88	ALA	0	-0.031	-0.018	48.610	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.062	-0.016	49.781	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.047	0.022	46.174	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	91	ASN	0	-0.089	-0.057	45.390	0.000	0.000	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.800	-0.871	42.240	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	93	CYS	0	0.026	-0.001	43.474	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	94	PRO	0	0.119	0.072	44.689	0.001	0.001	0.000	0.000	0.000	0.000
95	A	95	PRO	0	-0.115	-0.073	46.546	0.001	0.001	0.000	0.000	0.000	0.000
96	A	96	SER	0	0.040	0.030	42.262	0.002	0.002	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.851	-0.958	41.161	-0.016	-0.016	0.000	0.000	0.000	0.000
98	A	98	MET	0	-0.173	-0.046	42.980	0.000	0.000	0.000	0.000	0.000	0.000
99	A	99	PHE	0	-0.015	-0.012	41.460	0.002	0.002	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.794	-0.890	37.010	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.030	-0.037	37.093	0.000	0.000	0.000	0.000	0.000	0.000
102	A	102	PRO	0	-0.053	0.019	32.229	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	103	THR	0	0.058	0.002	34.472	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	104	LYS	1	0.827	0.919	28.603	0.031	0.031	0.000	0.000	0.000	0.000
105	A	105	VAL	0	0.016	0.007	32.406	0.001	0.001	0.000	0.000	0.000	0.000
106	A	106	PHE	0	-0.014	-0.017	29.932	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	107	MET	0	0.064	0.045	29.059	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.012	-0.004	29.269	-0.008	-0.008	0.000	0.000	0.000	0.000
109	A	109	LYS	1	0.932	0.941	25.133	0.081	0.081	0.000	0.000	0.000	0.000
110	A	110	ASP	-1	-0.765	-0.877	23.483	-0.077	-0.077	0.000	0.000	0.000	0.000
111	A	111	ALA	0	-0.036	-0.017	21.430	0.007	0.007	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.877	-0.953	19.219	-0.130	-0.130	0.000	0.000	0.000	0.000
113	A	113	VAL	0	0.006	0.009	20.888	0.011	0.011	0.000	0.000	0.000	0.000
114	A	114	HIS	1	0.803	0.929	23.259	0.078	0.078	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.818	-0.907	21.784	-0.049	-0.049	0.000	0.000	0.000	0.000
116	A	116	TRP	0	-0.071	-0.048	25.920	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	117	GLN	0	0.026	0.022	24.085	0.003	0.003	0.000	0.000	0.000	0.000
118	A	118	PHE	0	-0.028	-0.002	27.764	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.095	0.014	29.946	0.003	0.003	0.000	0.000	0.000	0.000
120	A	120	TYR	0	-0.102	-0.066	31.938	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	121	GLY	0	0.036	0.002	34.153	0.004	0.004	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.992	-0.981	34.343	0.003	0.003	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.036	-0.017	35.076	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	124	THR	0	-0.015	-0.016	37.378	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	125	GLY	0	-0.014	-0.003	39.248	0.000	0.000	0.000	0.000	0.000	0.000
126	A	126	HIS	1	0.803	0.912	39.663	-0.020	-0.020	0.000	0.000	0.000	0.000
127	A	127	GLY	0	0.099	0.064	36.568	0.002	0.002	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.055	-0.027	33.738	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	129	CYS	0	0.015	0.008	35.882	0.002	0.002	0.000	0.000	0.000	0.000
130	A	130	ASN	0	0.086	0.048	35.371	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	131	TRP	0	-0.063	-0.037	36.748	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	132	ALA	0	0.009	0.005	40.229	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	133	ASN	0	0.018	0.010	41.499	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	134	VAL	0	0.026	-0.009	44.332	0.000	0.000	0.000	0.000	0.000	0.000
135	A	135	ALA	0	-0.021	0.009	46.671	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	136	THR	0	-0.063	-0.043	41.105	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	137	GLN	0	-0.024	-0.016	40.237	0.001	0.001	0.000	0.000	0.000	0.000
138	A	138	PRO	0	-0.013	0.013	35.689	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	139	THR	0	0.014	0.020	36.524	0.001	0.001	0.000	0.000	0.000	0.000
140	A	140	LEU	0	-0.004	-0.015	31.996	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	141	TYR	0	-0.017	-0.011	35.943	0.000	0.000	0.000	0.000	0.000	0.000
142	A	142	PHE	0	0.022	-0.004	30.738	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	143	PHE	0	0.041	-0.008	36.215	0.001	0.001	0.000	0.000	0.000	0.000
144	A	144	VAL	0	-0.035	-0.009	37.691	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	145	ALA	0	0.005	0.002	38.827	0.002	0.002	0.000	0.000	0.000	0.000
146	A	146	SER	0	-0.044	-0.005	38.721	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	147	THR	0	-0.034	-0.064	40.830	0.003	0.003	0.000	0.000	0.000	0.000
148	A	148	ASN	0	-0.084	-0.057	43.200	0.000	0.000	0.000	0.000	0.000	0.000
149	A	149	GLN	0	-0.034	-0.013	39.071	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	150	VAL	0	-0.013	-0.011	38.329	0.001	0.001	0.000	0.000	0.000	0.000
151	A	151	THR	0	-0.035	-0.019	39.393	0.000	0.000	0.000	0.000	0.000	0.000
152	A	152	MET	0	-0.021	-0.009	34.856	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	153	ALA	0	0.011	-0.008	35.987	0.003	0.003	0.000	0.000	0.000	0.000
154	A	154	ALA	0	-0.031	-0.025	35.572	0.002	0.002	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.858	-0.926	35.931	-0.026	-0.026	0.000	0.000	0.000	0.000
156	A	156	TRP	0	0.010	0.010	29.139	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	157	GLN	0	0.044	0.026	28.312	0.005	0.005	0.000	0.000	0.000	0.000
158	A	158	CYS	0	-0.051	-0.011	28.594	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	159	ILE	0	0.011	-0.005	24.769	0.007	0.007	0.000	0.000	0.000	0.000
160	A	160	VAL	0	0.017	0.012	26.036	-0.008	-0.008	0.000	0.000	0.000	0.000
161	A	161	THR	0	0.005	-0.002	20.991	0.003	0.003	0.000	0.000	0.000	0.000
162	A	162	MET	0	-0.037	0.005	24.236	-0.008	-0.008	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.021	0.015	18.793	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	164	VAL	0	-0.004	-0.013	23.076	-0.009	-0.009	0.000	0.000	0.000	0.000
165	A	165	ASP	-1	-0.886	-0.948	22.869	0.077	0.077	0.000	0.000	0.000	0.000
166	A	166	MET	0	-0.074	-0.026	24.680	-0.008	-0.008	0.000	0.000	0.000	0.000
167	A	167	GLY	0	0.097	0.063	26.576	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	168	PRO	0	-0.027	-0.024	28.207	0.006	0.006	0.000	0.000	0.000	0.000
169	A	169	VAL	0	-0.005	0.001	30.750	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	170	ILE	0	-0.066	-0.023	34.029	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	171	ASP	-1	-0.890	-0.956	36.765	0.036	0.036	0.000	0.000	0.000	0.000
172	A	172	ARG	1	0.813	0.923	40.243	-0.027	-0.027	0.000	0.000	0.000	0.000
173	A	173	PHE	0	-0.019	-0.001	40.508	0.002	0.002	0.000	0.000	0.000	0.000
174	A	174	GLU	-1	-0.821	-0.936	41.356	0.020	0.020	0.000	0.000	0.000	0.000
175	A	175	LEU	0	-0.015	-0.005	37.333	0.001	0.001	0.000	0.000	0.000	0.000
176	A	176	ASN	0	0.011	-0.006	41.214	0.000	0.000	0.000	0.000	0.000	0.000
177	A	177	PRO	0	-0.011	0.009	42.891	0.000	0.000	0.000	0.000	0.000	0.000
178	A	178	THR	0	0.004	-0.010	42.091	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	179	MET	0	0.000	-0.001	44.753	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	180	THR	0	0.012	0.017	48.321	0.001	0.001	0.000	0.000	0.000	0.000
181	A	181	TRP	0	-0.083	-0.057	51.575	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	182	PRO	0	0.049	0.016	55.026	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	183	ILE	0	-0.018	-0.009	52.543	0.000	0.000	0.000	0.000	0.000	0.000
184	A	184	GLN	0	0.002	0.011	51.293	0.000	0.000	0.000	0.000	0.000	0.000
185	A	185	LEU	0	-0.034	-0.018	48.894	0.000	0.000	0.000	0.000	0.000	0.000
186	A	186	GLY	0	0.011	0.003	47.277	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.875	-0.930	45.370	-0.006	-0.006	0.000	0.000	0.000	0.000
188	A	188	THR	0	-0.021	-0.035	42.471	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	189	PHE	0	-0.029	0.004	44.279	0.001	0.001	0.000	0.000	0.000	0.000
190	A	190	ALA	0	0.052	0.013	40.901	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	191	ILE	0	-0.065	-0.006	42.881	0.002	0.002	0.000	0.000	0.000	0.000
192	A	192	ASP	-1	-0.873	-0.949	38.410	-0.016	-0.016	0.000	0.000	0.000	0.000
193	A	193	ARG	1	0.893	0.946	41.540	0.012	0.012	0.000	0.000	0.000	0.000
194	A	194	TYR	0	0.071	0.048	35.349	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	195	TYR	0	-0.040	-0.029	41.927	0.002	0.002	0.000	0.000	0.000	0.000
196	A	196	GLU	-1	-0.864	-0.941	43.868	-0.018	-0.018	0.000	0.000	0.000	0.000
197	A	197	ALA	0	-0.023	-0.006	42.842	0.000	0.000	0.000	0.000	0.000	0.000
198	A	198	LYS	1	0.874	0.958	44.278	0.021	0.021	0.000	0.000	0.000	0.000
199	A	199	GLU	-1	-0.812	-0.898	45.258	-0.026	-0.026	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.017	-0.017	46.594	0.001	0.001	0.000	0.000	0.000	0.000
201	A	201	LYS	1	0.971	0.996	47.825	0.028	0.028	0.000	0.000	0.000	0.000
202	A	202	LEU	0	-0.085	-0.039	49.889	0.001	0.001	0.000	0.000	0.000	0.000
203	A	203	ASP	-1	-0.862	-0.949	51.597	-0.022	-0.022	0.000	0.000	0.000	0.000
204	A	204	GLY	0	-0.049	-0.007	54.817	0.001	0.001	0.000	0.000	0.000	0.000
205	A	205	SER	0	0.019	0.020	52.189	0.001	0.001	0.000	0.000	0.000	0.000
206	A	206	THR	0	-0.002	-0.019	54.012	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	207	SER	0	-0.033	-0.027	54.179	0.001	0.001	0.000	0.000	0.000	0.000
208	A	208	MET	0	0.009	0.030	49.187	0.001	0.001	0.000	0.000	0.000	0.000
209	A	209	LEU	0	0.006	0.001	51.886	0.000	0.000	0.000	0.000	0.000	0.000
210	A	210	SER	0	0.004	0.009	47.251	0.000	0.000	0.000	0.000	0.000	0.000
211	A	211	ILE	0	0.011	0.003	50.449	0.000	0.000	0.000	0.000	0.000	0.000
212	A	212	SER	0	-0.020	-0.012	50.613	0.001	0.001	0.000	0.000	0.000	0.000
213	A	213	TYR	0	-0.055	-0.041	51.310	0.000	0.000	0.000	0.000	0.000	0.000
214	A	214	ASN	0	0.051	0.022	53.873	0.001	0.001	0.000	0.000	0.000	0.000
215	A	215	PHE	0	-0.075	-0.038	48.419	0.000	0.000	0.000	0.000	0.000	0.000
216	A	216	GLY	0	0.045	0.012	52.444	0.001	0.001	0.000	0.000	0.000	0.000
217	A	217	GLY	0	0.053	0.033	54.562	0.001	0.001	0.000	0.000	0.000	0.000
218	A	218	PRO	0	-0.024	-0.020	54.672	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	219	VAL	0	0.025	0.028	53.207	0.000	0.000	0.000	0.000	0.000	0.000
220	A	220	LYS	1	0.931	0.966	54.857	0.007	0.007	0.000	0.000	0.000	0.000
221	A	221	HIS	0	0.053	0.018	49.083	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	222	SER	0	0.034	0.013	52.807	0.000	0.000	0.000	0.000	0.000	0.000
223	A	223	LYS	1	0.867	0.926	50.745	0.008	0.008	0.000	0.000	0.000	0.000
224	A	224	LYS	1	0.885	0.949	52.056	0.003	0.003	0.000	0.000	0.000	0.000
225	A	225	HIS	1	0.892	0.946	54.464	0.002	0.002	0.000	0.000	0.000	0.000
226	A	226	ALA	0	0.001	0.001	50.307	0.000	0.000	0.000	0.000	0.000	0.000
227	A	227	ILE	0	0.057	0.035	51.747	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	228	SER	0	0.063	0.004	46.778	0.000	0.000	0.000	0.000	0.000	0.000
229	A	229	TYR	0	0.036	0.020	44.949	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	230	SER	0	0.009	0.003	46.116	0.000	0.000	0.000	0.000	0.000	0.000
231	A	231	ARG	1	0.848	0.940	47.821	0.008	0.008	0.000	0.000	0.000	0.000
232	A	232	ALA	0	0.025	0.025	51.070	0.000	0.000	0.000	0.000	0.000	0.000
233	A	233	VAL	0	0.027	0.026	48.497	0.000	0.000	0.000	0.000	0.000	0.000
234	A	234	MET	0	-0.053	-0.014	50.207	0.000	0.000	0.000	0.000	0.000	0.000
235	A	235	SER	0	-0.088	-0.053	52.932	0.000	0.000	0.000	0.000	0.000	0.000
236	A	236	ARG	1	0.834	0.903	55.871	0.000	0.000	0.000	0.000	0.000	0.000
237	A	237	ASN	0	0.005	-0.014	57.587	0.001	0.001	0.000	0.000	0.000	0.000
238	A	238	LEU	0	0.006	0.028	58.966	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	239	GLY	0	0.010	0.004	58.916	0.000	0.000	0.000	0.000	0.000	0.000
240	A	240	TRP	0	-0.059	-0.023	49.999	0.000	0.000	0.000	0.000	0.000	0.000
241	A	241	SER	0	0.058	0.015	54.969	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	242	GLY	0	0.063	0.032	51.638	0.001	0.001	0.000	0.000	0.000	0.000
243	A	243	THR	0	-0.056	-0.040	46.933	0.000	0.000	0.000	0.000	0.000	0.000
244	A	244	ILE	0	0.005	0.014	45.322	0.001	0.001	0.000	0.000	0.000	0.000
245	A	245	SER	0	-0.002	0.002	41.223	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	246	GLY	0	0.022	-0.007	40.923	0.002	0.002	0.000	0.000	0.000	0.000
247	A	247	SER	0	-0.055	-0.026	37.332	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	248	VAL	0	-0.005	0.001	39.078	0.002	0.002	0.000	0.000	0.000	0.000
249	A	249	LYS	1	0.916	0.960	34.333	0.032	0.032	0.000	0.000	0.000	0.000
250	A	250	SER	0	-0.050	-0.032	36.450	0.002	0.002	0.000	0.000	0.000	0.000
251	A	251	VAL	0	-0.006	-0.028	36.144	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	252	SER	0	0.003	-0.006	36.628	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	253	SER	0	0.035	0.028	36.109	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	254	LEU	0	0.013	-0.003	31.968	0.002	0.002	0.000	0.000	0.000	0.000
255	A	255	PHE	0	-0.029	0.000	36.547	0.000	0.000	0.000	0.000	0.000	0.000
256	A	256	CYS	0	-0.048	-0.015	39.732	0.003	0.003	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.001	0.009	39.210	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	258	ALA	0	0.038	0.007	41.870	0.002	0.002	0.000	0.000	0.000	0.000
259	A	259	SER	0	0.006	0.018	43.004	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	260	PHE	0	-0.021	-0.014	42.128	0.002	0.002	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.007	0.010	46.453	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	262	ILE	0	-0.003	0.009	44.737	0.001	0.001	0.000	0.000	0.000	0.000
263	A	263	PHE	0	0.011	-0.014	48.736	0.000	0.000	0.000	0.000	0.000	0.000
264	A	264	PRO	0	0.020	0.028	51.940	0.000	0.000	0.000	0.000	0.000	0.000
265	A	265	TRP	0	-0.041	-0.029	54.132	0.000	0.000	0.000	0.000	0.000	0.000
266	A	266	GLU	-1	-0.765	-0.897	57.120	-0.011	-0.011	0.000	0.000	0.000	0.000
267	A	267	CYM	-1	-0.804	-0.846	59.798	-0.012	-0.012	0.000	0.000	0.000	0.000
268	A	268	GLU	-1	-0.869	-0.947	60.376	-0.014	-0.014	0.000	0.000	0.000	0.000
269	A	269	ALA	0	-0.019	-0.015	59.272	0.000	0.000	0.000	0.000	0.000	0.000
270	A	270	PRO	0	0.002	0.031	56.865	0.001	0.001	0.000	0.000	0.000	0.000
271	A	271	PRO	0	-0.003	-0.018	59.244	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	272	THR	0	-0.047	-0.027	60.316	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	273	LEU	0	0.140	0.075	53.362	0.000	0.000	0.000	0.000	0.000	0.000
274	A	274	ARG	1	0.926	0.953	56.796	0.017	0.017	0.000	0.000	0.000	0.000
275	A	275	GLN	0	-0.023	-0.005	59.491	0.000	0.000	0.000	0.000	0.000	0.000
276	A	276	VAL	0	-0.015	-0.018	53.409	0.000	0.000	0.000	0.000	0.000	0.000
277	A	277	LEU	0	-0.021	-0.008	52.363	0.000	0.000	0.000	0.000	0.000	0.000
278	A	278	TRP	0	-0.002	-0.004	55.435	0.000	0.000	0.000	0.000	0.000	0.000
279	A	279	GLY	0	-0.006	0.018	56.758	0.000	0.000	0.000	0.000	0.000	0.000
280	A	280	PRO	0	-0.008	-0.018	52.228	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	281	HIS	0	-0.032	-0.019	49.685	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	282	GLN	0	-0.004	-0.008	41.969	0.001	0.001	0.000	0.000	0.000	0.000
283	A	283	ILE	0	0.001	-0.003	45.549	0.000	0.000	0.000	0.000	0.000	0.000
284	A	284	MET	0	-0.064	-0.004	40.429	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	285	HIS	0	0.044	-0.008	40.138	0.001	0.001	0.000	0.000	0.000	0.000
286	A	286	GLY	0	0.039	0.027	38.665	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	287	ASP	-1	-0.851	-0.901	34.539	-0.048	-0.048	0.000	0.000	0.000	0.000
288	A	288	GLY	0	0.017	-0.003	36.656	0.000	0.000	0.000	0.000	0.000	0.000
289	A	289	GLN	0	-0.028	-0.024	34.410	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	290	PHE	0	0.015	0.007	38.735	0.000	0.000	0.000	0.000	0.000	0.000
291	A	291	GLU	-1	-0.779	-0.873	42.353	-0.019	-0.019	0.000	0.000	0.000	0.000
292	A	292	ILE	0	-0.055	-0.020	44.431	0.000	0.000	0.000	0.000	0.000	0.000
293	A	293	ALA	0	0.048	0.013	48.085	0.001	0.001	0.000	0.000	0.000	0.000
294	A	294	ILE	0	-0.061	-0.025	51.064	0.000	0.000	0.000	0.000	0.000	0.000
295	A	295	LYS	1	0.956	0.970	53.732	0.015	0.015	0.000	0.000	0.000	0.000
296	A	296	THR	0	0.013	-0.015	57.028	0.000	0.000	0.000	0.000	0.000	0.000
297	A	297	ARG	1	0.828	0.888	60.422	0.010	0.010	0.000	0.000	0.000	0.000
298	A	298	LEU	0	-0.059	-0.030	63.066	0.000	0.000	0.000	0.000	0.000	0.000
299	A	299	HIS	0	-0.044	0.003	56.613	0.000	0.000	0.000	0.000	0.000	0.000
300	A	300	SER	0	0.006	-0.008	58.254	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	301	ALA	0	-0.010	0.018	56.243	0.000	0.000	0.000	0.000	0.000	0.000
302	A	302	ALA	0	0.018	0.030	58.349	0.001	0.001	0.000	0.000	0.000	0.000
303	A	303	THR	0	-0.040	-0.041	55.605	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.065	-0.069	56.726	0.000	0.000	0.000	0.000	0.000	0.000
305	A	305	GLU	-1	-0.881	-0.900	59.119	-0.006	-0.006	0.000	0.000	0.000	0.000
306	A	306	GLU	-1	-0.905	-0.961	57.718	-0.011	-0.011	0.000	0.000	0.000	0.000
307	A	307	GLY	0	-0.001	0.003	59.312	0.000	0.000	0.000	0.000	0.000	0.000
308	A	308	PHE	0	-0.037	-0.011	59.813	0.000	0.000	0.000	0.000	0.000	0.000
309	A	309	GLY	0	0.104	0.037	57.684	0.000	0.000	0.000	0.000	0.000	0.000
310	A	310	ARG	1	0.712	0.813	54.714	0.014	0.014	0.000	0.000	0.000	0.000
311	A	311	LEU	0	-0.016	0.001	47.192	0.000	0.000	0.000	0.000	0.000	0.000
312	A	312	GLY	0	0.024	0.010	51.917	0.000	0.000	0.000	0.000	0.000	0.000
313	A	313	ILE	0	-0.007	-0.017	46.883	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	314	LEU	0	0.029	0.031	50.216	0.000	0.000	0.000	0.000	0.000	0.000
315	A	315	PRO	0	-0.015	-0.007	49.543	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	316	LEU	0	-0.015	-0.006	48.241	0.001	0.001	0.000	0.000	0.000	0.000
317	A	317	SER	0	-0.018	-0.004	47.516	0.001	0.001	0.000	0.000	0.000	0.000
318	A	318	GLY	0	-0.014	-0.015	47.901	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	319	PRO	0	-0.029	-0.025	46.263	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	320	ILE	0	0.028	0.030	44.379	0.001	0.001	0.000	0.000	0.000	0.000
321	A	321	ALA	0	-0.004	-0.016	43.958	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	322	PRO	0	-0.030	-0.010	42.261	0.002	0.002	0.000	0.000	0.000	0.000
323	A	323	ASP	-1	-0.852	-0.930	45.511	-0.034	-0.034	0.000	0.000	0.000	0.000
324	A	324	ALA	0	-0.023	-0.008	44.440	0.001	0.001	0.000	0.000	0.000	0.000
325	A	325	HIS	0	-0.111	-0.044	41.789	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	326	VAL	0	0.021	0.012	44.692	0.002	0.002	0.000	0.000	0.000	0.000
327	A	327	GLY	0	0.010	-0.002	44.658	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	328	SER	0	-0.070	-0.060	45.871	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	329	TYR	0	0.002	-0.005	39.637	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	330	GLU	-1	-0.744	-0.850	41.827	-0.027	-0.027	0.000	0.000	0.000	0.000
331	A	331	PHE	0	-0.005	-0.010	40.489	-0.003	-0.003	0.000	0.000	0.000	0.000
332	A	332	ILE	0	0.025	0.021	38.478	0.003	0.003	0.000	0.000	0.000	0.000
333	A	333	VAL	0	-0.033	-0.011	40.105	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	334	HIS	0	-0.082	-0.048	36.671	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	335	ILE	0	-0.041	-0.016	41.021	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	336	ASN	0	0.009	-0.001	37.691	0.000	0.000	0.000	0.000	0.000	0.000
337	A	337	THR	0	-0.005	0.004	40.007	0.002	0.002	0.000	0.000	0.000	0.000
338	A	338	TRP	0	-0.017	-0.018	42.815	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	339	ARG	1	0.902	0.962	40.856	0.019	0.019	0.000	0.000	0.000	0.000
340	A	340	PRO	0	-0.017	-0.020	47.458	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	341	ASP	-1	-0.741	-0.879	51.071	-0.010	-0.010	0.000	0.000	0.000	0.000
342	A	342	SER	0	-0.119	-0.045	53.806	0.000	0.000	0.000	0.000	0.000	0.000
343	A	343	GLN	0	-0.065	-0.025	56.589	0.000	0.000	0.000	0.000	0.000	0.000
344	A	344	VAL	0	-0.001	-0.007	58.843	0.000	0.000	0.000	0.000	0.000	0.000
345	A	345	HIS	0	0.048	0.037	57.819	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	346	PRO	0	0.008	0.018	61.607	0.000	0.000	0.000	0.000	0.000	0.000
347	A	347	PRO	0	0.019	-0.007	61.390	0.000	0.000	0.000	0.000	0.000	0.000
348	A	348	MET	0	-0.020	0.004	60.451	0.000	0.000	0.000	0.000	0.000	0.000
349	A	349	PHE	0	-0.017	-0.005	63.241	0.000	0.000	0.000	0.000	0.000	0.000
350	A	350	SER	0	0.021	0.001	65.975	0.000	0.000	0.000	0.000	0.000	0.000
351	A	351	SER	0	0.013	0.002	64.557	0.000	0.000	0.000	0.000	0.000	0.000
352	A	352	SER	0	-0.031	-0.016	64.019	0.000	0.000	0.000	0.000	0.000	0.000
353	A	353	GLU	-1	-0.725	-0.797	60.575	0.002	0.002	0.000	0.000	0.000	0.000
354	A	354	LEU	0	-0.020	-0.029	63.628	0.001	0.001	0.000	0.000	0.000	0.000
355	A	355	TYR	0	-0.074	-0.047	60.897	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	356	ASN	0	-0.030	-0.055	65.007	0.000	0.000	0.000	0.000	0.000	0.000
357	A	357	TRP	0	-0.021	-0.001	62.004	0.000	0.000	0.000	0.000	0.000	0.000
358	A	358	PHE	0	0.067	0.009	65.430	0.000	0.000	0.000	0.000	0.000	0.000
359	A	359	THR	0	0.028	0.009	67.946	0.000	0.000	0.000	0.000	0.000	0.000
360	A	360	LEU	0	-0.066	-0.009	71.586	0.000	0.000	0.000	0.000	0.000	0.000
361	A	361	THR	0	0.045	0.023	73.466	0.000	0.000	0.000	0.000	0.000	0.000
362	A	362	ASN	0	-0.002	-0.014	76.288	0.000	0.000	0.000	0.000	0.000	0.000
363	A	363	LEU	0	0.035	0.026	76.043	0.000	0.000	0.000	0.000	0.000	0.000
364	A	364	LYS	1	0.831	0.916	77.671	-0.003	-0.003	0.000	0.000	0.000	0.000
365	A	365	PRO	0	-0.027	-0.005	78.633	0.000	0.000	0.000	0.000	0.000	0.000
366	A	366	ASP	-1	-0.780	-0.861	80.270	0.006	0.006	0.000	0.000	0.000	0.000
367	A	367	ALA	0	-0.011	-0.021	81.499	0.000	0.000	0.000	0.000	0.000	0.000
368	A	368	ASN	0	-0.068	-0.031	84.524	0.000	0.000	0.000	0.000	0.000	0.000
369	A	369	THR	0	-0.021	-0.044	83.056	0.000	0.000	0.000	0.000	0.000	0.000
370	A	370	GLY	0	-0.007	0.005	84.417	0.000	0.000	0.000	0.000	0.000	0.000
371	A	371	VAL	0	-0.014	-0.010	79.828	0.000	0.000	0.000	0.000	0.000	0.000
372	A	372	VAL	0	-0.008	0.005	75.799	0.000	0.000	0.000	0.000	0.000	0.000
373	A	373	ASN	0	-0.002	0.008	74.399	0.000	0.000	0.000	0.000	0.000	0.000
374	A	374	PHE	0	0.027	0.000	71.119	0.000	0.000	0.000	0.000	0.000	0.000
375	A	375	ASP	-1	-0.815	-0.921	67.544	0.009	0.009	0.000	0.000	0.000	0.000
376	A	376	ILE	0	-0.050	-0.012	64.914	0.000	0.000	0.000	0.000	0.000	0.000
377	A	377	PRO	0	0.001	-0.015	61.425	0.000	0.000	0.000	0.000	0.000	0.000
378	A	378	GLY	0	0.120	0.070	60.455	0.000	0.000	0.000	0.000	0.000	0.000
379	A	379	TYR	0	-0.039	0.011	56.407	0.001	0.001	0.000	0.000	0.000	0.000
380	A	380	ILE	0	0.002	0.001	57.196	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	381	HIS	0	-0.029	-0.036	56.948	0.000	0.000	0.000	0.000	0.000	0.000
382	A	382	ASP	-1	-0.884	-0.944	58.459	0.003	0.003	0.000	0.000	0.000	0.000
383	A	383	PHE	0	-0.036	-0.007	61.096	0.000	0.000	0.000	0.000	0.000	0.000
384	A	384	ALA	0	0.036	-0.006	64.110	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	385	SER	0	-0.055	-0.033	66.193	0.000	0.000	0.000	0.000	0.000	0.000
386	A	386	LYS	1	0.954	0.963	68.001	-0.007	-0.007	0.000	0.000	0.000	0.000
387	A	387	ASP	-1	-0.832	-0.891	71.669	0.006	0.006	0.000	0.000	0.000	0.000
388	A	388	ALA	0	-0.008	-0.002	73.280	0.000	0.000	0.000	0.000	0.000	0.000
389	A	389	THR	0	-0.044	-0.014	73.108	0.000	0.000	0.000	0.000	0.000	0.000
390	A	390	VAL	0	-0.028	-0.017	67.704	0.000	0.000	0.000	0.000	0.000	0.000
391	A	391	THR	0	-0.018	0.003	69.455	0.000	0.000	0.000	0.000	0.000	0.000
392	A	392	LEU	0	-0.016	-0.014	63.039	0.000	0.000	0.000	0.000	0.000	0.000
393	A	393	ALA	0	-0.003	0.015	65.638	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	394	SER	0	-0.045	-0.031	61.490	0.000	0.000	0.000	0.000	0.000	0.000
395	A	395	ASN	0	-0.028	-0.021	60.834	0.000	0.000	0.000	0.000	0.000	0.000
396	A	396	PRO	0	0.108	0.050	57.446	0.000	0.000	0.000	0.000	0.000	0.000
397	A	397	LEU	0	-0.019	0.018	56.423	0.000	0.000	0.000	0.000	0.000	0.000
398	A	398	SER	0	-0.009	-0.019	56.626	0.000	0.000	0.000	0.000	0.000	0.000
399	A	399	TRP	0	0.004	-0.014	54.918	0.000	0.000	0.000	0.000	0.000	0.000
400	A	400	LEU	0	0.031	0.004	50.156	0.000	0.000	0.000	0.000	0.000	0.000
401	A	401	VAL	0	0.008	0.000	51.663	0.001	0.001	0.000	0.000	0.000	0.000
402	A	402	ALA	0	0.015	0.007	52.353	0.001	0.001	0.000	0.000	0.000	0.000
403	A	403	ALA	0	-0.068	-0.022	49.474	0.000	0.000	0.000	0.000	0.000	0.000
404	A	404	THR	0	-0.023	-0.025	46.964	0.000	0.000	0.000	0.000	0.000	0.000
405	A	405	GLY	0	-0.056	-0.027	46.144	0.000	0.000	0.000	0.000	0.000	0.000
406	A	406	TRP	0	0.024	0.005	44.114	0.001	0.001	0.000	0.000	0.000	0.000
407	A	407	HIS	0	0.016	0.005	48.693	-0.001	-0.001	0.000	0.000	0.000	0.000
408	A	408	TYR	0	0.047	0.037	51.397	0.000	0.000	0.000	0.000	0.000	0.000
409	A	409	GLY	0	-0.025	-0.024	53.270	0.000	0.000	0.000	0.000	0.000	0.000
410	A	410	GLU	-1	-0.853	-0.913	56.015	0.010	0.010	0.000	0.000	0.000	0.000
411	A	411	VAL	0	-0.004	-0.005	59.852	-0.001	-0.001	0.000	0.000	0.000	0.000
412	A	412	ASP	-1	-0.769	-0.891	62.408	0.008	0.008	0.000	0.000	0.000	0.000
413	A	413	LEU	0	0.019	0.018	64.552	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	414	CYS	0	-0.083	-0.053	67.739	0.000	0.000	0.000	0.000	0.000	0.000
415	A	415	ILE	0	0.044	0.031	70.439	0.000	0.000	0.000	0.000	0.000	0.000
416	A	416	SER	0	-0.047	-0.046	73.114	0.000	0.000	0.000	0.000	0.000	0.000
417	A	417	TRP	0	0.021	0.033	76.287	0.000	0.000	0.000	0.000	0.000	0.000
418	A	418	SER	0	-0.015	-0.011	78.878	0.000	0.000	0.000	0.000	0.000	0.000
419	A	419	ARG	1	0.873	0.956	82.376	-0.004	-0.004	0.000	0.000	0.000	0.000
420	A	420	SER	0	-0.061	-0.039	85.531	0.000	0.000	0.000	0.000	0.000	0.000
421	A	421	LYS	1	0.789	0.871	87.786	-0.003	-0.003	0.000	0.000	0.000	0.000
422	A	422	GLN	0	0.073	0.047	91.278	0.000	0.000	0.000	0.000	0.000	0.000
423	A	423	ALA	0	0.020	-0.006	92.471	0.000	0.000	0.000	0.000	0.000	0.000
424	A	424	GLN	0	-0.017	-0.012	93.532	0.000	0.000	0.000	0.000	0.000	0.000
425	A	425	ALA	0	0.026	0.019	94.997	0.000	0.000	0.000	0.000	0.000	0.000
426	A	426	GLN	0	-0.047	-0.012	88.675	0.000	0.000	0.000	0.000	0.000	0.000
427	A	427	GLU	-1	-0.772	-0.855	89.980	0.004	0.004	0.000	0.000	0.000	0.000
428	A	428	GLY	0	0.026	0.001	86.917	0.000	0.000	0.000	0.000	0.000	0.000
429	A	429	SER	0	-0.035	-0.032	84.426	0.000	0.000	0.000	0.000	0.000	0.000
430	A	430	VAL	0	0.002	0.010	78.141	0.000	0.000	0.000	0.000	0.000	0.000
431	A	431	SER	0	-0.025	-0.012	78.561	0.000	0.000	0.000	0.000	0.000	0.000
432	A	432	ILE	0	-0.057	-0.004	72.499	0.000	0.000	0.000	0.000	0.000	0.000
433	A	433	THR	0	0.000	-0.006	72.925	0.000	0.000	0.000	0.000	0.000	0.000
434	A	434	THR	0	0.043	0.040	66.544	0.000	0.000	0.000	0.000	0.000	0.000
435	A	435	ASN	0	-0.045	-0.022	68.180	0.001	0.001	0.000	0.000	0.000	0.000
436	A	436	TYR	0	-0.006	-0.012	59.946	0.000	0.000	0.000	0.000	0.000	0.000
437	A	437	ARG	1	0.937	0.987	63.397	-0.016	-0.016	0.000	0.000	0.000	0.000
438	A	438	ASP	-1	-0.925	-0.983	64.845	0.013	0.013	0.000	0.000	0.000	0.000
439	A	439	TRP	0	-0.076	-0.039	67.516	0.000	0.000	0.000	0.000	0.000	0.000
440	A	440	GLY	0	0.097	0.062	70.974	0.000	0.000	0.000	0.000	0.000	0.000
441	A	441	ALA	0	-0.026	-0.020	71.921	0.000	0.000	0.000	0.000	0.000	0.000
442	A	442	TYR	0	-0.018	-0.012	64.953	0.000	0.000	0.000	0.000	0.000	0.000
443	A	443	TRP	0	-0.001	-0.009	69.303	0.000	0.000	0.000	0.000	0.000	0.000
444	A	444	GLN	0	0.040	0.027	70.260	0.000	0.000	0.000	0.000	0.000	0.000
445	A	445	GLY	0	-0.003	0.002	72.089	0.000	0.000	0.000	0.000	0.000	0.000
446	A	446	GLN	0	0.011	0.020	74.987	0.000	0.000	0.000	0.000	0.000	0.000
447	A	447	ALA	0	0.037	0.018	78.104	0.000	0.000	0.000	0.000	0.000	0.000
448	A	448	ARG	1	0.856	0.915	76.406	-0.006	-0.006	0.000	0.000	0.000	0.000
449	A	449	ILE	0	0.035	0.015	82.379	0.000	0.000	0.000	0.000	0.000	0.000
450	A	450	TYR	0	-0.003	-0.020	85.415	0.000	0.000	0.000	0.000	0.000	0.000
451	A	451	ASP	-1	-0.827	-0.877	82.154	0.005	0.005	0.000	0.000	0.000	0.000
452	A	452	LEU	0	-0.035	-0.042	81.157	0.000	0.000	0.000	0.000	0.000	0.000
453	A	453	ARG	1	0.961	0.961	77.460	-0.004	-0.004	0.000	0.000	0.000	0.000
454	A	454	ARG	1	0.847	0.948	74.455	-0.006	-0.006	0.000	0.000	0.000	0.000
455	A	455	THR	0	0.024	-0.002	70.114	0.000	0.000	0.000	0.000	0.000	0.000
456	A	456	GLU	-1	-0.850	-0.931	69.418	0.007	0.007	0.000	0.000	0.000	0.000
457	A	457	ALA	0	0.008	0.021	65.628	0.000	0.000	0.000	0.000	0.000	0.000
458	A	458	GLU	-1	-0.906	-0.955	62.240	0.010	0.010	0.000	0.000	0.000	0.000
459	A	459	ILE	0	-0.013	-0.015	57.099	0.000	0.000	0.000	0.000	0.000	0.000
460	A	460	PRO	0	-0.018	-0.016	56.312	0.001	0.001	0.000	0.000	0.000	0.000
461	A	461	ILE	0	-0.080	-0.037	54.320	0.001	0.001	0.000	0.000	0.000	0.000
462	A	462	PHE	0	0.035	0.031	50.986	0.000	0.000	0.000	0.000	0.000	0.000
463	A	463	LEU	0	-0.020	0.006	47.239	0.000	0.000	0.000	0.000	0.000	0.000
464	A	464	GLY	0	0.035	0.021	50.630	0.000	0.000	0.000	0.000	0.000	0.000
465	A	465	SER	0	0.008	0.006	50.644	-0.001	-0.001	0.000	0.000	0.000	0.000
466	A	466	TYR	0	0.018	0.015	51.342	-0.001	-0.001	0.000	0.000	0.000	0.000
467	A	467	ALA	0	0.025	-0.018	53.163	-0.001	-0.001	0.000	0.000	0.000	0.000
468	A	468	GLY	0	-0.024	-0.010	54.350	0.001	0.001	0.000	0.000	0.000	0.000
469	A	469	ALA	0	-0.019	-0.022	54.866	0.001	0.001	0.000	0.000	0.000	0.000
470	A	470	THR	0	0.048	0.022	49.878	0.000	0.000	0.000	0.000	0.000	0.000
471	A	471	PRO	0	-0.049	0.023	53.338	0.000	0.000	0.000	0.000	0.000	0.000
472	A	472	SER	0	0.046	0.015	55.706	-0.001	-0.001	0.000	0.000	0.000	0.000
473	A	473	GLY	0	-0.014	0.006	57.146	0.000	0.000	0.000	0.000	0.000	0.000
474	A	474	ALA	0	-0.028	-0.043	56.735	0.000	0.000	0.000	0.000	0.000	0.000
475	A	475	LEU	0	-0.015	-0.021	58.970	0.000	0.000	0.000	0.000	0.000	0.000
476	A	476	GLY	0	0.034	0.029	61.844	0.000	0.000	0.000	0.000	0.000	0.000
477	A	477	LYS	1	0.892	0.939	63.975	-0.011	-0.011	0.000	0.000	0.000	0.000
478	A	478	GLN	0	0.009	0.001	65.788	0.000	0.000	0.000	0.000	0.000	0.000
479	A	479	ASN	0	-0.034	-0.031	69.352	-0.001	-0.001	0.000	0.000	0.000	0.000
480	A	480	TYR	0	-0.041	-0.047	70.043	0.000	0.000	0.000	0.000	0.000	0.000
481	A	481	VAL	0	0.044	0.021	74.802	0.000	0.000	0.000	0.000	0.000	0.000
482	A	482	ARG	0	0.063	0.061	75.306	0.000	0.000	0.000	0.000	0.000	0.000
483	A	483	ILE	0	0.003	-0.028	80.189	0.000	0.000	0.000	0.000	0.000	0.000
484	A	484	SER	0	-0.047	-0.014	83.080	0.000	0.000	0.000	0.000	0.000	0.000
485	A	485	ILE	0	0.050	0.058	84.331	0.000	0.000	0.000	0.000	0.000	0.000
486	A	486	VAL	0	-0.028	-0.027	80.096	0.000	0.000	0.000	0.000	0.000	0.000
487	A	487	ASN	0	0.117	0.013	83.438	0.000	0.000	0.000	0.000	0.000	0.000
488	A	488	ALA	0	-0.016	0.036	84.466	0.000	0.000	0.000	0.000	0.000	0.000
489	A	489	LYS	1	0.760	0.868	85.398	-0.004	-0.004	0.000	0.000	0.000	0.000
490	A	490	ASP	-1	-0.770	-0.901	80.627	0.004	0.004	0.000	0.000	0.000	0.000
491	A	491	ILE	0	-0.061	-0.008	81.564	0.000	0.000	0.000	0.000	0.000	0.000
492	A	492	VAL	0	-0.043	-0.007	76.403	0.000	0.000	0.000	0.000	0.000	0.000
493	A	493	ALA	0	-0.016	-0.017	76.944	0.000	0.000	0.000	0.000	0.000	0.000
494	A	494	LEU	0	-0.046	-0.042	71.655	0.000	0.000	0.000	0.000	0.000	0.000
495	A	495	ARG	1	0.938	0.980	72.556	-0.002	-0.002	0.000	0.000	0.000	0.000
496	A	496	VAL	0	-0.014	-0.018	67.210	0.000	0.000	0.000	0.000	0.000	0.000
497	A	497	CYM	-1	-0.793	-0.850	67.815	0.003	0.003	0.000	0.000	0.000	0.000
498	A	498	LEU	0	0.015	0.016	61.295	0.000	0.000	0.000	0.000	0.000	0.000
499	A	499	ARG	1	0.925	0.961	64.388	-0.005	-0.005	0.000	0.000	0.000	0.000
500	A	500	PRO	0	-0.022	-0.026	58.900	0.001	0.001	0.000	0.000	0.000	0.000
501	A	501	LYS	1	0.788	0.892	60.947	-0.009	-0.009	0.000	0.000	0.000	0.000
502	A	502	SER	0	-0.038	-0.025	56.066	0.000	0.000	0.000	0.000	0.000	0.000
503	A	503	ILE	0	-0.071	-0.013	53.849	0.001	0.001	0.000	0.000	0.000	0.000
504	A	504	LYS	1	0.919	0.967	49.743	-0.012	-0.012	0.000	0.000	0.000	0.000
505	A	505	PHE	0	0.050	0.001	49.311	0.000	0.000	0.000	0.000	0.000	0.000
506	A	506	TRP	0	-0.001	-0.010	43.820	-0.001	-0.001	0.000	0.000	0.000	0.000
507	A	507	GLY	0	0.046	0.044	42.679	0.000	0.000	0.000	0.000	0.000	0.000
508	A	508	ARG	1	0.873	0.966	40.372	0.002	0.002	0.000	0.000	0.000	0.000
509	A	509	SER	0	0.054	0.015	42.604	0.000	0.000	0.000	0.000	0.000	0.000
510	A	510	ALA	0	0.026	0.005	45.016	-0.001	-0.001	0.000	0.000	0.000	0.000
511	A	511	THR	0	0.024	-0.002	47.836	0.001	0.001	0.000	0.000	0.000	0.000
512	A	512	LEU	0	-0.032	-0.012	47.518	-0.001	-0.001	0.000	0.000	0.000	0.000
513	A	513	PHE	0	0.028	0.020	51.691	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:1:ALA)