FMO DATABASE

FMODB ID: 9M822

Calculation Name: 2HIV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2HIV

Chain ID: A

ChEMBL ID:

UniProt ID: Q980T8

Base Structure: X-ray

Registration Date: 2023-09-27

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	577
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-11662912.82759
FMO2-HF: Nuclear repulsion	11435242.829771
FMO2-HF: Total energy	-227669.997819
FMO2-MP2: Total energy	-228339.878436

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:MET)

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

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.
-14.262	-12.085	22.299	-6.417	-18.056	-0.006

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.012 / q_NPA : 0.034

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	PHE	0	-0.022	-0.036	3.202	-3.293	-0.794	0.070	-1.229	-1.340	-0.002
4	A	4	LYS	1	0.916	0.963	5.237	0.572	0.703	-0.001	-0.005	-0.124	0.000
5	A	5	VAL	0	0.005	0.007	3.194	-0.285	0.370	0.045	-0.114	-0.585	0.000
6	A	6	ILE	0	0.016	0.004	2.833	-0.567	0.167	0.216	-0.126	-0.824	0.000
7	A	7	ALA	0	0.000	0.011	5.362	0.367	0.415	-0.001	-0.001	-0.046	0.000
8	A	8	GLU	-1	-0.855	-0.929	8.197	-0.530	-0.530	0.000	0.000	0.000	0.000
9	A	9	TYR	0	-0.044	-0.032	7.016	0.205	0.205	0.000	0.000	0.000	0.000
10	A	10	PHE	0	0.010	-0.010	9.004	0.167	0.167	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.841	-0.921	11.271	-0.372	-0.372	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.879	0.926	11.336	0.826	0.826	0.000	0.000	0.000	0.000
13	A	13	LEU	0	0.003	0.002	12.715	0.080	0.080	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.886	-0.926	14.564	-0.326	-0.326	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.722	0.850	16.746	0.486	0.486	0.000	0.000	0.000	0.000
16	A	16	ILE	0	-0.051	0.008	15.086	0.034	0.034	0.000	0.000	0.000	0.000
17	A	17	SER	0	0.036	0.007	19.009	0.015	0.015	0.000	0.000	0.000	0.000
18	A	18	SER	0	-0.025	-0.001	20.257	0.021	0.021	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.900	0.906	16.772	0.251	0.251	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.031	0.021	18.150	-0.022	-0.022	0.000	0.000	0.000	0.000
21	A	21	GLN	0	0.041	-0.007	16.925	-0.028	-0.028	0.000	0.000	0.000	0.000
22	A	22	LEU	0	0.030	0.036	13.203	-0.062	-0.062	0.000	0.000	0.000	0.000
23	A	23	THR	0	0.026	0.021	13.071	-0.079	-0.079	0.000	0.000	0.000	0.000
24	A	24	ALA	0	-0.031	-0.008	12.847	-0.044	-0.044	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.007	-0.004	9.365	-0.070	-0.070	0.000	0.000	0.000	0.000
26	A	26	LEU	0	0.008	-0.001	8.624	-0.233	-0.233	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.023	0.018	8.010	-0.165	-0.165	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.820	-0.879	8.755	-0.833	-0.833	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.014	0.000	3.104	-0.606	-0.103	0.061	-0.098	-0.467	0.000
30	A	30	LEU	0	-0.014	-0.007	3.942	-1.124	-0.858	0.003	-0.069	-0.200	0.000
31	A	31	SER	0	-0.033	-0.027	5.807	0.606	0.606	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.782	0.881	5.196	1.110	1.110	0.000	0.000	0.000	0.000
33	A	33	SER	0	-0.041	-0.053	2.465	-3.858	-3.628	5.470	-2.437	-3.263	-0.013
34	A	34	ASP	-1	-0.828	-0.919	2.215	-0.535	-6.997	12.293	-1.027	-4.804	0.011
35	A	35	LYS	1	0.968	0.971	3.576	-0.644	-0.658	0.007	0.371	-0.363	0.001
36	A	36	THR	0	-0.072	-0.055	6.483	-0.298	-0.298	0.000	0.000	0.000	0.000
37	A	37	ILE	0	-0.031	-0.018	2.560	-1.408	-0.600	0.823	-0.318	-1.312	0.000
38	A	38	ILE	0	0.039	0.026	5.365	0.190	0.190	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.892	-0.959	6.905	0.236	0.236	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.821	0.920	7.126	-0.745	-0.745	0.000	0.000	0.000	0.000
41	A	41	VAL	0	0.005	0.000	2.664	-1.199	-0.368	0.898	-0.335	-1.394	-0.003
42	A	42	VAL	0	0.001	-0.007	5.255	-0.425	-0.409	-0.001	-0.001	-0.014	0.000
43	A	43	TYR	0	-0.001	-0.015	8.187	-0.061	-0.061	0.000	0.000	0.000	0.000
44	A	44	ILE	0	0.044	0.026	6.204	-0.075	-0.075	0.000	0.000	0.000	0.000
45	A	45	ILE	0	-0.003	0.003	5.642	-0.059	-0.059	0.000	0.000	0.000	0.000
46	A	46	GLN	0	-0.025	-0.015	8.399	0.048	0.048	0.000	0.000	0.000	0.000
47	A	47	GLY	0	-0.072	-0.034	11.064	0.055	0.055	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.836	0.904	11.921	0.224	0.224	0.000	0.000	0.000	0.000
49	A	49	LEU	0	0.007	-0.003	11.532	-0.030	-0.030	0.000	0.000	0.000	0.000
50	A	50	TRP	0	-0.003	-0.003	12.715	0.071	0.071	0.000	0.000	0.000	0.000
51	A	51	PRO	0	0.011	0.023	14.817	-0.033	-0.033	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.761	-0.868	17.077	-0.109	-0.109	0.000	0.000	0.000	0.000
53	A	53	PHE	0	0.006	0.006	18.974	0.009	0.009	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.024	-0.015	18.088	0.010	0.010	0.000	0.000	0.000	0.000
55	A	55	GLY	0	-0.015	-0.008	21.905	0.006	0.006	0.000	0.000	0.000	0.000
56	A	56	TYR	0	-0.083	-0.034	18.860	0.004	0.004	0.000	0.000	0.000	0.000
57	A	57	PRO	0	0.021	0.004	22.222	-0.008	-0.008	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.905	-0.945	20.403	-0.106	-0.106	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.061	-0.033	15.308	0.007	0.007	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.072	0.043	19.423	-0.013	-0.013	0.000	0.000	0.000	0.000
61	A	61	ILE	0	-0.094	-0.048	21.797	0.017	0.017	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.044	0.023	24.060	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.733	-0.857	25.868	-0.136	-0.136	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.993	0.992	26.942	0.068	0.068	0.000	0.000	0.000	0.000
65	A	65	PHE	0	-0.015	-0.011	26.430	0.003	0.003	0.000	0.000	0.000	0.000
66	A	66	LEU	0	0.065	0.037	20.140	0.001	0.001	0.000	0.000	0.000	0.000
67	A	67	ILE	0	0.023	0.015	23.947	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	68	LYS	1	0.820	0.898	26.422	0.066	0.066	0.000	0.000	0.000	0.000
69	A	69	ALA	0	-0.007	-0.007	21.787	0.004	0.004	0.000	0.000	0.000	0.000
70	A	70	ILE	0	0.045	0.017	21.279	0.000	0.000	0.000	0.000	0.000	0.000
71	A	71	SER	0	-0.064	-0.031	23.188	0.005	0.005	0.000	0.000	0.000	0.000
72	A	72	ILE	0	-0.012	-0.028	24.033	0.007	0.007	0.000	0.000	0.000	0.000
73	A	73	ALA	0	-0.062	-0.023	20.175	0.009	0.009	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.041	-0.029	22.027	0.003	0.003	0.000	0.000	0.000	0.000
75	A	75	ASN	0	-0.085	-0.038	23.918	0.011	0.011	0.000	0.000	0.000	0.000
76	A	76	THR	0	0.037	0.034	26.832	0.006	0.006	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.803	-0.870	28.981	-0.072	-0.072	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.751	-0.884	29.948	-0.074	-0.074	0.000	0.000	0.000	0.000
79	A	79	ASN	0	0.028	0.028	31.379	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.016	-0.006	31.210	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	81	VAL	0	-0.009	-0.006	26.362	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.885	-0.935	29.067	-0.101	-0.101	0.000	0.000	0.000	0.000
83	A	83	ASN	0	-0.061	-0.058	31.257	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.010	-0.006	27.801	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	85	TYR	0	-0.040	-0.032	26.105	-0.013	-0.013	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.864	0.929	28.834	0.087	0.087	0.000	0.000	0.000	0.000
87	A	87	THR	0	-0.015	-0.008	31.554	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	88	ILE	0	-0.084	-0.031	25.057	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.029	0.021	27.188	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.786	-0.886	20.985	-0.281	-0.281	0.000	0.000	0.000	0.000
91	A	91	LEU	0	0.032	0.012	22.643	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	92	GLY	0	0.062	0.040	18.967	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.745	-0.840	19.522	-0.272	-0.272	0.000	0.000	0.000	0.000
94	A	94	VAL	0	-0.025	-0.004	21.328	0.008	0.008	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.016	0.005	19.500	0.011	0.011	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.849	0.913	17.929	0.271	0.271	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.885	0.927	19.834	0.193	0.193	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.028	-0.029	23.430	0.016	0.016	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.829	0.906	17.192	0.210	0.210	0.000	0.000	0.000	0.000
100	A	100	SER	0	-0.022	-0.015	20.793	0.006	0.006	0.000	0.000	0.000	0.000
101	A	101	LYS	1	0.846	0.954	22.036	0.111	0.111	0.000	0.000	0.000	0.000
102	A	102	GLN	0	-0.055	-0.014	22.411	0.003	0.003	0.000	0.000	0.000	0.000
103	A	116	LYS	1	0.836	0.874	12.885	-0.428	-0.428	0.000	0.000	0.000	0.000
104	A	117	GLU	-1	-0.842	-0.890	9.632	0.574	0.574	0.000	0.000	0.000	0.000
105	A	118	SER	0	0.009	-0.023	7.881	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	119	LEU	0	-0.059	-0.011	8.147	0.172	0.172	0.000	0.000	0.000	0.000
107	A	120	THR	0	0.025	0.012	3.876	-0.743	-0.449	0.000	-0.081	-0.213	0.000
108	A	121	VAL	0	0.009	-0.012	2.464	-1.567	-0.249	2.417	-0.929	-2.806	0.000
109	A	122	ASP	-1	-0.776	-0.889	4.559	0.464	0.784	-0.001	-0.018	-0.301	0.000
110	A	123	GLU	-1	-0.775	-0.837	6.371	0.140	0.140	0.000	0.000	0.000	0.000
111	A	124	VAL	0	0.022	0.020	8.049	0.122	0.122	0.000	0.000	0.000	0.000
112	A	125	TYR	0	0.014	0.001	8.378	0.096	0.096	0.000	0.000	0.000	0.000
113	A	126	SER	0	-0.011	-0.014	10.091	0.025	0.025	0.000	0.000	0.000	0.000
114	A	127	THR	0	-0.070	-0.050	12.192	0.034	0.034	0.000	0.000	0.000	0.000
115	A	128	LEU	0	0.010	-0.005	11.795	0.022	0.022	0.000	0.000	0.000	0.000
116	A	129	SER	0	0.011	0.005	13.448	0.019	0.019	0.000	0.000	0.000	0.000
117	A	130	LYS	1	0.941	0.972	15.961	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	131	VAL	0	-0.032	-0.017	17.807	0.008	0.008	0.000	0.000	0.000	0.000
119	A	132	ALA	0	-0.001	0.004	18.388	0.004	0.004	0.000	0.000	0.000	0.000
120	A	133	LEU	0	0.010	0.008	18.726	0.006	0.006	0.000	0.000	0.000	0.000
121	A	134	THR	0	-0.078	-0.017	21.969	0.006	0.006	0.000	0.000	0.000	0.000
122	A	135	THR	0	0.037	-0.008	23.968	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	136	GLY	0	0.034	0.022	27.647	0.005	0.005	0.000	0.000	0.000	0.000
124	A	137	GLU	-1	-0.875	-0.933	30.871	-0.016	-0.016	0.000	0.000	0.000	0.000
125	A	138	GLY	0	0.018	0.024	29.938	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	139	SER	0	-0.072	-0.047	26.630	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	140	ARG	1	0.900	0.946	26.214	0.035	0.035	0.000	0.000	0.000	0.000
128	A	141	ASP	-1	-0.806	-0.911	26.800	-0.046	-0.046	0.000	0.000	0.000	0.000
129	A	142	LEU	0	-0.045	-0.018	22.260	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	143	LYS	1	0.905	0.948	22.102	0.064	0.064	0.000	0.000	0.000	0.000
131	A	144	ILE	0	-0.002	0.002	21.793	-0.014	-0.014	0.000	0.000	0.000	0.000
132	A	145	ARG	1	0.946	0.973	22.580	0.019	0.019	0.000	0.000	0.000	0.000
133	A	146	LEU	0	-0.039	-0.013	17.840	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	147	LEU	0	0.042	0.021	17.533	-0.018	-0.018	0.000	0.000	0.000	0.000
135	A	148	ALA	0	0.007	0.017	18.172	-0.025	-0.025	0.000	0.000	0.000	0.000
136	A	149	GLY	0	-0.016	-0.011	18.107	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	150	LEU	0	0.020	0.003	12.213	0.000	0.000	0.000	0.000	0.000	0.000
138	A	151	LEU	0	-0.006	-0.002	14.655	-0.036	-0.036	0.000	0.000	0.000	0.000
139	A	152	LYS	1	0.955	0.981	16.869	0.032	0.032	0.000	0.000	0.000	0.000
140	A	153	LYS	1	0.803	0.887	9.667	-0.075	-0.075	0.000	0.000	0.000	0.000
141	A	154	ALA	0	0.002	0.013	12.478	-0.012	-0.012	0.000	0.000	0.000	0.000
142	A	155	ASP	-1	-0.755	-0.869	12.623	-0.416	-0.416	0.000	0.000	0.000	0.000
143	A	156	PRO	0	-0.015	-0.027	14.465	-0.032	-0.032	0.000	0.000	0.000	0.000
144	A	157	LEU	0	-0.007	0.000	11.684	0.013	0.013	0.000	0.000	0.000	0.000
145	A	158	GLU	-1	-0.788	-0.919	8.572	-0.884	-0.884	0.000	0.000	0.000	0.000
146	A	159	ALA	0	0.013	0.002	12.015	0.009	0.009	0.000	0.000	0.000	0.000
147	A	160	LYS	1	0.877	0.952	15.337	0.375	0.375	0.000	0.000	0.000	0.000
148	A	161	PHE	0	-0.002	-0.021	11.624	0.027	0.027	0.000	0.000	0.000	0.000
149	A	162	LEU	0	-0.002	0.006	11.084	0.017	0.017	0.000	0.000	0.000	0.000
150	A	163	VAL	0	-0.055	-0.022	13.697	0.046	0.046	0.000	0.000	0.000	0.000
151	A	164	ARG	1	0.838	0.876	15.687	0.355	0.355	0.000	0.000	0.000	0.000
152	A	165	PHE	0	-0.024	0.001	10.062	0.026	0.026	0.000	0.000	0.000	0.000
153	A	166	VAL	0	-0.021	-0.015	14.827	0.041	0.041	0.000	0.000	0.000	0.000
154	A	167	GLU	-1	-0.869	-0.950	17.468	-0.194	-0.194	0.000	0.000	0.000	0.000
155	A	168	GLY	0	0.054	0.042	18.208	0.019	0.019	0.000	0.000	0.000	0.000
156	A	169	ARG	1	0.692	0.804	18.471	0.192	0.192	0.000	0.000	0.000	0.000
157	A	170	LEU	0	0.005	0.028	12.159	-0.008	-0.008	0.000	0.000	0.000	0.000
158	A	171	ARG	1	0.890	0.951	16.216	0.254	0.254	0.000	0.000	0.000	0.000
159	A	172	VAL	0	0.015	0.009	12.732	0.002	0.002	0.000	0.000	0.000	0.000
160	A	173	GLY	0	0.024	0.013	15.652	0.006	0.006	0.000	0.000	0.000	0.000
161	A	174	ILE	0	-0.042	-0.024	11.124	0.007	0.007	0.000	0.000	0.000	0.000
162	A	175	GLY	0	0.046	0.028	15.482	0.004	0.004	0.000	0.000	0.000	0.000
163	A	176	ASP	-1	-0.765	-0.870	14.864	-0.170	-0.170	0.000	0.000	0.000	0.000
164	A	177	ALA	0	0.015	0.007	15.386	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	178	THR	0	-0.001	-0.002	14.496	0.019	0.019	0.000	0.000	0.000	0.000
166	A	179	VAL	0	0.039	0.024	9.907	-0.036	-0.036	0.000	0.000	0.000	0.000
167	A	180	LEU	0	-0.015	-0.013	12.486	0.010	0.010	0.000	0.000	0.000	0.000
168	A	181	ASP	-1	-0.779	-0.880	14.887	-0.242	-0.242	0.000	0.000	0.000	0.000
169	A	182	ALA	0	-0.010	-0.006	11.046	0.004	0.004	0.000	0.000	0.000	0.000
170	A	183	MET	0	-0.024	0.003	10.326	0.030	0.030	0.000	0.000	0.000	0.000
171	A	184	ALA	0	0.028	0.011	12.347	0.052	0.052	0.000	0.000	0.000	0.000
172	A	185	ILE	0	-0.083	-0.040	14.163	0.023	0.023	0.000	0.000	0.000	0.000
173	A	186	ALA	0	-0.041	-0.013	9.959	0.008	0.008	0.000	0.000	0.000	0.000
174	A	187	PHE	0	-0.022	-0.030	7.608	0.038	0.038	0.000	0.000	0.000	0.000
175	A	188	GLY	0	-0.003	-0.023	13.521	0.036	0.036	0.000	0.000	0.000	0.000
176	A	189	GLY	0	-0.026	0.002	16.513	0.008	0.008	0.000	0.000	0.000	0.000
177	A	190	GLY	0	0.022	0.009	18.063	-0.009	-0.009	0.000	0.000	0.000	0.000
178	A	191	GLN	0	0.035	0.019	19.120	0.019	0.019	0.000	0.000	0.000	0.000
179	A	192	SER	0	0.002	0.009	20.779	0.002	0.002	0.000	0.000	0.000	0.000
180	A	193	ALA	0	-0.015	0.008	18.651	0.011	0.011	0.000	0.000	0.000	0.000
181	A	194	SER	0	0.001	-0.026	19.539	0.005	0.005	0.000	0.000	0.000	0.000
182	A	195	GLU	-1	-0.891	-0.926	20.578	-0.028	-0.028	0.000	0.000	0.000	0.000
183	A	196	ILE	0	-0.059	-0.034	19.696	0.008	0.008	0.000	0.000	0.000	0.000
184	A	197	ILE	0	0.008	0.001	15.717	0.013	0.013	0.000	0.000	0.000	0.000
185	A	198	GLU	-1	-0.924	-0.971	19.416	-0.085	-0.085	0.000	0.000	0.000	0.000
186	A	199	ARG	1	0.861	0.943	21.298	-0.009	-0.009	0.000	0.000	0.000	0.000
187	A	200	ALA	0	-0.006	-0.012	20.150	0.006	0.006	0.000	0.000	0.000	0.000
188	A	201	TYR	0	-0.010	-0.035	17.610	0.006	0.006	0.000	0.000	0.000	0.000
189	A	202	ASN	0	0.011	-0.019	20.285	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	203	LEU	0	-0.030	-0.003	23.870	0.001	0.001	0.000	0.000	0.000	0.000
191	A	204	ARG	1	0.842	0.920	20.275	-0.067	-0.067	0.000	0.000	0.000	0.000
192	A	205	ALA	0	0.025	0.033	19.957	0.003	0.003	0.000	0.000	0.000	0.000
193	A	206	ASP	-1	-0.820	-0.935	15.828	0.064	0.064	0.000	0.000	0.000	0.000
194	A	207	LEU	0	0.016	0.002	11.976	0.024	0.024	0.000	0.000	0.000	0.000
195	A	208	GLY	0	0.008	0.014	11.625	0.022	0.022	0.000	0.000	0.000	0.000
196	A	209	ASN	0	-0.010	0.000	12.645	0.066	0.066	0.000	0.000	0.000	0.000
197	A	210	ILE	0	0.012	0.000	15.296	0.023	0.023	0.000	0.000	0.000	0.000
198	A	211	ALA	0	0.039	0.015	10.004	0.013	0.013	0.000	0.000	0.000	0.000
199	A	212	LYS	1	0.876	0.935	10.958	-0.444	-0.444	0.000	0.000	0.000	0.000
200	A	213	ILE	0	-0.029	-0.001	13.054	0.014	0.014	0.000	0.000	0.000	0.000
201	A	214	ILE	0	-0.011	0.000	13.520	0.003	0.003	0.000	0.000	0.000	0.000
202	A	215	VAL	0	-0.040	-0.009	9.482	0.011	0.011	0.000	0.000	0.000	0.000
203	A	216	GLU	-1	-0.894	-0.923	12.747	0.382	0.382	0.000	0.000	0.000	0.000
204	A	217	LYS	1	0.829	0.896	14.928	-0.254	-0.254	0.000	0.000	0.000	0.000
205	A	218	GLY	0	0.043	0.035	16.822	-0.027	-0.027	0.000	0.000	0.000	0.000
206	A	219	ILE	0	0.048	0.020	16.435	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	220	GLU	-1	-0.794	-0.881	19.134	0.023	0.023	0.000	0.000	0.000	0.000
208	A	221	ALA	0	-0.013	0.008	20.355	-0.007	-0.007	0.000	0.000	0.000	0.000
209	A	222	LEU	0	-0.017	-0.011	17.506	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	223	LYS	1	0.829	0.893	21.741	-0.030	-0.030	0.000	0.000	0.000	0.000
211	A	224	THR	0	-0.027	-0.011	25.279	-0.006	-0.006	0.000	0.000	0.000	0.000
212	A	225	LEU	0	-0.063	-0.008	21.479	0.001	0.001	0.000	0.000	0.000	0.000
213	A	226	LYS	1	0.936	0.953	24.773	-0.041	-0.041	0.000	0.000	0.000	0.000
214	A	227	PRO	0	0.059	0.027	25.325	0.007	0.007	0.000	0.000	0.000	0.000
215	A	228	GLN	0	-0.005	0.000	21.769	0.013	0.013	0.000	0.000	0.000	0.000
216	A	229	VAL	0	0.064	0.048	25.706	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	230	GLY	0	-0.046	-0.035	25.823	0.010	0.010	0.000	0.000	0.000	0.000
218	A	231	ILE	0	-0.071	-0.027	20.025	0.000	0.000	0.000	0.000	0.000	0.000
219	A	232	PRO	0	-0.017	0.013	22.456	0.000	0.000	0.000	0.000	0.000	0.000
220	A	233	ILE	0	0.033	0.026	23.899	0.002	0.002	0.000	0.000	0.000	0.000
221	A	234	ARG	1	0.907	0.965	22.266	0.066	0.066	0.000	0.000	0.000	0.000
222	A	235	PRO	0	0.031	0.005	26.125	0.003	0.003	0.000	0.000	0.000	0.000
223	A	236	MET	0	-0.002	0.077	29.695	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	237	LEU	0	-0.043	-0.028	29.268	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	238	ALA	0	0.004	0.002	33.331	0.002	0.002	0.000	0.000	0.000	0.000
226	A	239	GLU	-1	-0.731	-0.854	36.705	-0.052	-0.052	0.000	0.000	0.000	0.000
227	A	240	ARG	1	0.757	0.858	38.513	0.044	0.044	0.000	0.000	0.000	0.000
228	A	241	LEU	0	-0.021	0.010	41.434	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	242	SER	0	0.037	0.017	44.949	0.001	0.001	0.000	0.000	0.000	0.000
230	A	243	ASN	0	0.039	0.024	48.041	0.002	0.002	0.000	0.000	0.000	0.000
231	A	244	PRO	0	0.060	0.030	49.833	0.000	0.000	0.000	0.000	0.000	0.000
232	A	245	GLU	-1	-0.818	-0.939	51.184	-0.021	-0.021	0.000	0.000	0.000	0.000
233	A	246	GLU	-1	-0.917	-0.960	46.552	-0.031	-0.031	0.000	0.000	0.000	0.000
234	A	247	ILE	0	0.000	-0.005	45.953	0.000	0.000	0.000	0.000	0.000	0.000
235	A	248	LEU	0	0.023	0.019	47.466	0.000	0.000	0.000	0.000	0.000	0.000
236	A	249	LYS	1	0.918	0.966	49.894	0.022	0.022	0.000	0.000	0.000	0.000
237	A	250	LYS	1	0.803	0.912	43.467	0.032	0.032	0.000	0.000	0.000	0.000
238	A	251	MET	0	-0.074	-0.006	42.758	0.000	0.000	0.000	0.000	0.000	0.000
239	A	252	GLY	0	0.011	0.020	46.843	0.001	0.001	0.000	0.000	0.000	0.000
240	A	253	GLY	0	-0.061	-0.038	49.571	0.001	0.001	0.000	0.000	0.000	0.000
241	A	254	ASN	0	-0.003	-0.015	50.072	0.001	0.001	0.000	0.000	0.000	0.000
242	A	255	ALA	0	0.020	0.017	47.045	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	256	ILE	0	0.006	0.021	45.326	0.001	0.001	0.000	0.000	0.000	0.000
244	A	257	VAL	0	-0.033	-0.026	46.072	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	258	ASP	-1	-0.756	-0.852	43.019	-0.014	-0.014	0.000	0.000	0.000	0.000
246	A	259	TYR	0	0.033	0.011	45.986	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	260	LYS	1	0.754	0.864	39.147	0.034	0.034	0.000	0.000	0.000	0.000
248	A	261	TYR	0	0.075	0.028	42.181	0.000	0.000	0.000	0.000	0.000	0.000
249	A	262	ASP	-1	-0.874	-0.924	41.602	-0.038	-0.038	0.000	0.000	0.000	0.000
250	A	263	GLY	0	0.070	0.023	40.076	0.001	0.001	0.000	0.000	0.000	0.000
251	A	264	GLU	-1	-0.879	-0.954	33.081	-0.048	-0.048	0.000	0.000	0.000	0.000
252	A	265	ARG	1	0.697	0.841	33.244	0.034	0.034	0.000	0.000	0.000	0.000
253	A	266	ALA	0	-0.015	-0.015	32.957	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	267	GLN	0	0.026	0.014	28.543	0.007	0.007	0.000	0.000	0.000	0.000
255	A	268	ILE	0	0.007	0.003	31.341	0.000	0.000	0.000	0.000	0.000	0.000
256	A	269	HIS	0	-0.028	-0.017	27.385	0.008	0.008	0.000	0.000	0.000	0.000
257	A	270	LYS	1	0.880	0.944	31.798	-0.021	-0.021	0.000	0.000	0.000	0.000
258	A	271	LYS	1	0.877	0.929	25.183	-0.048	-0.048	0.000	0.000	0.000	0.000
259	A	272	GLU	-1	-0.816	-0.922	32.234	0.043	0.043	0.000	0.000	0.000	0.000
260	A	273	ASP	-1	-0.852	-0.914	34.289	0.021	0.021	0.000	0.000	0.000	0.000
261	A	274	LYS	1	0.875	0.968	27.556	-0.027	-0.027	0.000	0.000	0.000	0.000
262	A	275	ILE	0	0.035	0.016	32.749	0.001	0.001	0.000	0.000	0.000	0.000
263	A	276	PHE	0	-0.085	-0.056	26.186	0.002	0.002	0.000	0.000	0.000	0.000
264	A	277	ILE	0	0.042	0.021	30.684	0.000	0.000	0.000	0.000	0.000	0.000
265	A	278	PHE	0	-0.017	-0.008	25.546	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	279	SER	0	0.039	0.032	28.725	0.000	0.000	0.000	0.000	0.000	0.000
267	A	280	ARG	1	0.864	0.936	29.143	0.040	0.040	0.000	0.000	0.000	0.000
268	A	281	ARG	1	0.830	0.898	26.168	0.066	0.066	0.000	0.000	0.000	0.000
269	A	282	LEU	0	-0.045	-0.009	23.771	-0.006	-0.006	0.000	0.000	0.000	0.000
270	A	283	GLU	-1	-0.847	-0.916	24.138	-0.079	-0.079	0.000	0.000	0.000	0.000
271	A	284	ASN	0	-0.045	-0.014	25.304	0.007	0.007	0.000	0.000	0.000	0.000
272	A	285	ILE	0	0.003	-0.013	27.114	-0.004	-0.004	0.000	0.000	0.000	0.000
273	A	286	THR	0	0.029	-0.004	29.629	0.002	0.002	0.000	0.000	0.000	0.000
274	A	287	SER	0	-0.015	-0.011	30.984	0.001	0.001	0.000	0.000	0.000	0.000
275	A	288	GLN	0	0.011	0.016	30.764	-0.004	-0.004	0.000	0.000	0.000	0.000
276	A	289	TYR	0	0.009	0.001	34.928	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	290	PRO	0	0.046	0.032	37.311	0.002	0.002	0.000	0.000	0.000	0.000
278	A	291	ASP	-1	-0.680	-0.810	38.598	-0.013	-0.013	0.000	0.000	0.000	0.000
279	A	292	VAL	0	0.019	-0.001	37.743	0.001	0.001	0.000	0.000	0.000	0.000
280	A	293	VAL	0	-0.040	-0.027	35.392	0.002	0.002	0.000	0.000	0.000	0.000
281	A	294	ASP	-1	-0.883	-0.942	38.147	0.002	0.002	0.000	0.000	0.000	0.000
282	A	295	TYR	0	-0.047	-0.033	41.762	0.001	0.001	0.000	0.000	0.000	0.000
283	A	296	VAL	0	-0.013	-0.009	37.154	0.001	0.001	0.000	0.000	0.000	0.000
284	A	297	SER	0	-0.030	-0.017	39.583	0.002	0.002	0.000	0.000	0.000	0.000
285	A	298	LYS	1	0.879	0.958	41.004	0.000	0.000	0.000	0.000	0.000	0.000
286	A	299	TYR	0	-0.032	-0.026	44.073	0.001	0.001	0.000	0.000	0.000	0.000
287	A	300	ILE	0	-0.017	0.006	39.746	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	301	GLU	-1	-0.890	-0.929	42.135	0.013	0.013	0.000	0.000	0.000	0.000
289	A	302	GLY	0	0.041	0.020	40.076	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	303	LYS	1	0.746	0.872	34.283	-0.040	-0.040	0.000	0.000	0.000	0.000
291	A	304	GLU	-1	-0.845	-0.957	31.777	0.036	0.036	0.000	0.000	0.000	0.000
292	A	305	PHE	0	0.046	0.025	33.737	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	306	ILE	0	-0.053	-0.021	28.770	0.000	0.000	0.000	0.000	0.000	0.000
294	A	307	ILE	0	0.029	0.020	32.898	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	308	GLU	-1	-0.736	-0.837	32.544	-0.025	-0.025	0.000	0.000	0.000	0.000
296	A	309	GLY	0	0.070	0.022	35.585	0.002	0.002	0.000	0.000	0.000	0.000
297	A	310	GLU	-1	-0.878	-0.935	37.069	-0.034	-0.034	0.000	0.000	0.000	0.000
298	A	311	ILE	0	-0.008	0.008	36.116	0.002	0.002	0.000	0.000	0.000	0.000
299	A	312	VAL	0	0.017	-0.002	39.754	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	313	ALA	0	0.047	0.022	42.801	0.002	0.002	0.000	0.000	0.000	0.000
301	A	314	ILE	0	-0.026	-0.005	44.585	0.000	0.000	0.000	0.000	0.000	0.000
302	A	315	ASP	-1	-0.777	-0.893	48.138	-0.018	-0.018	0.000	0.000	0.000	0.000
303	A	316	PRO	0	-0.093	-0.033	50.355	0.001	0.001	0.000	0.000	0.000	0.000
304	A	317	GLU	-1	-1.008	-0.986	52.365	-0.012	-0.012	0.000	0.000	0.000	0.000
305	A	318	SER	0	0.066	0.023	55.336	0.001	0.001	0.000	0.000	0.000	0.000
306	A	319	GLY	0	-0.052	-0.049	52.173	0.000	0.000	0.000	0.000	0.000	0.000
307	A	320	GLU	-1	-0.954	-0.973	51.288	-0.019	-0.019	0.000	0.000	0.000	0.000
308	A	321	MET	0	-0.060	-0.036	47.615	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	322	ARG	1	0.844	0.917	47.041	0.023	0.023	0.000	0.000	0.000	0.000
310	A	323	PRO	0	0.033	0.015	44.971	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	324	PHE	0	0.034	0.005	35.542	0.000	0.000	0.000	0.000	0.000	0.000
312	A	325	GLN	0	-0.025	-0.031	39.914	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	326	GLU	-1	-0.800	-0.873	42.031	-0.030	-0.030	0.000	0.000	0.000	0.000
314	A	327	LEU	0	-0.001	0.002	38.901	0.001	0.001	0.000	0.000	0.000	0.000
315	A	328	MET	0	-0.048	-0.022	34.468	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	329	HIS	0	-0.095	-0.061	38.961	-0.004	-0.004	0.000	0.000	0.000	0.000
317	A	330	ARG	1	0.792	0.875	39.305	0.021	0.021	0.000	0.000	0.000	0.000
318	A	331	LYS	1	0.860	0.929	30.984	0.051	0.051	0.000	0.000	0.000	0.000
319	A	332	ARG	1	0.866	0.936	37.343	0.044	0.044	0.000	0.000	0.000	0.000
320	A	333	LYS	1	0.782	0.894	39.203	0.024	0.024	0.000	0.000	0.000	0.000
321	A	334	SER	0	-0.005	0.000	39.915	0.000	0.000	0.000	0.000	0.000	0.000
322	A	335	ASP	-1	-0.838	-0.907	40.532	-0.015	-0.015	0.000	0.000	0.000	0.000
323	A	336	ILE	0	0.046	0.011	38.591	0.000	0.000	0.000	0.000	0.000	0.000
324	A	337	TYR	0	0.044	0.020	41.509	0.001	0.001	0.000	0.000	0.000	0.000
325	A	338	GLU	-1	-0.804	-0.899	44.998	-0.020	-0.020	0.000	0.000	0.000	0.000
326	A	339	ALA	0	-0.036	-0.021	41.916	0.000	0.000	0.000	0.000	0.000	0.000
327	A	340	ILE	0	-0.026	-0.016	41.163	0.000	0.000	0.000	0.000	0.000	0.000
328	A	341	LYS	1	0.766	0.886	44.639	0.019	0.019	0.000	0.000	0.000	0.000
329	A	342	GLU	-1	-0.814	-0.881	46.902	-0.024	-0.024	0.000	0.000	0.000	0.000
330	A	343	TYR	0	-0.070	-0.053	43.946	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	344	PRO	0	0.066	0.056	44.327	0.000	0.000	0.000	0.000	0.000	0.000
332	A	345	VAL	0	-0.007	-0.009	41.046	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	346	ASN	0	-0.006	0.019	44.334	0.002	0.002	0.000	0.000	0.000	0.000
334	A	347	VAL	0	-0.014	-0.028	39.600	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	348	PHE	0	0.033	0.019	42.009	0.002	0.002	0.000	0.000	0.000	0.000
336	A	349	LEU	0	0.028	0.009	39.057	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	350	PHE	0	-0.045	-0.029	36.356	0.000	0.000	0.000	0.000	0.000	0.000
338	A	351	ASP	-1	-0.741	-0.851	36.376	-0.010	-0.010	0.000	0.000	0.000	0.000
339	A	352	LEU	0	-0.003	0.019	36.519	0.001	0.001	0.000	0.000	0.000	0.000
340	A	353	MET	0	-0.013	-0.017	31.430	0.000	0.000	0.000	0.000	0.000	0.000
341	A	354	TYR	0	-0.026	-0.017	30.090	0.002	0.002	0.000	0.000	0.000	0.000
342	A	355	TYR	0	-0.010	-0.028	33.780	-0.002	-0.002	0.000	0.000	0.000	0.000
343	A	356	GLU	-1	-0.813	-0.900	36.055	0.024	0.024	0.000	0.000	0.000	0.000
344	A	357	ASP	-1	-0.896	-0.940	32.842	0.044	0.044	0.000	0.000	0.000	0.000
345	A	358	VAL	0	-0.043	-0.016	33.655	0.001	0.001	0.000	0.000	0.000	0.000
346	A	359	ASP	-1	-0.774	-0.860	31.205	0.014	0.014	0.000	0.000	0.000	0.000
347	A	360	TYR	0	0.006	-0.035	33.164	-0.002	-0.002	0.000	0.000	0.000	0.000
348	A	361	THR	0	-0.031	-0.031	30.301	-0.004	-0.004	0.000	0.000	0.000	0.000
349	A	362	THR	0	-0.015	0.000	32.619	-0.003	-0.003	0.000	0.000	0.000	0.000
350	A	363	LYS	1	0.832	0.921	35.145	-0.016	-0.016	0.000	0.000	0.000	0.000
351	A	364	PRO	0	0.045	0.025	38.581	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	365	LEU	0	0.065	0.042	40.122	0.001	0.001	0.000	0.000	0.000	0.000
353	A	366	GLU	-1	-0.799	-0.902	41.505	-0.004	-0.004	0.000	0.000	0.000	0.000
354	A	367	ALA	0	-0.060	-0.030	42.233	0.001	0.001	0.000	0.000	0.000	0.000
355	A	368	ARG	1	0.714	0.826	36.831	0.008	0.008	0.000	0.000	0.000	0.000
356	A	369	ARG	1	0.773	0.843	40.904	0.012	0.012	0.000	0.000	0.000	0.000
357	A	370	LYS	1	0.970	0.993	43.526	-0.003	-0.003	0.000	0.000	0.000	0.000
358	A	371	LEU	0	0.002	0.006	40.121	0.000	0.000	0.000	0.000	0.000	0.000
359	A	372	LEU	0	0.017	0.013	39.779	0.000	0.000	0.000	0.000	0.000	0.000
360	A	373	GLU	-1	-0.879	-0.967	42.727	-0.005	-0.005	0.000	0.000	0.000	0.000
361	A	374	SER	0	-0.114	-0.054	45.490	0.001	0.001	0.000	0.000	0.000	0.000
362	A	375	ILE	0	0.002	0.011	40.505	0.001	0.001	0.000	0.000	0.000	0.000
363	A	376	VAL	0	-0.030	0.007	43.587	0.000	0.000	0.000	0.000	0.000	0.000
364	A	377	LYS	1	0.863	0.928	45.903	-0.009	-0.009	0.000	0.000	0.000	0.000
365	A	378	PRO	0	0.015	-0.001	48.673	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	379	ASN	0	-0.012	-0.012	46.978	0.000	0.000	0.000	0.000	0.000	0.000
367	A	380	ASP	-1	-0.806	-0.899	50.551	-0.006	-0.006	0.000	0.000	0.000	0.000
368	A	381	TYR	0	-0.071	-0.026	46.173	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	382	VAL	0	-0.036	-0.017	42.421	-0.002	-0.002	0.000	0.000	0.000	0.000
370	A	383	LYS	1	0.871	0.921	44.941	0.012	0.012	0.000	0.000	0.000	0.000
371	A	384	ILE	0	0.007	0.015	44.239	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	385	ALA	0	0.000	-0.001	43.533	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	386	HIS	0	0.076	0.042	45.541	0.002	0.002	0.000	0.000	0.000	0.000
374	A	387	HIS	1	0.795	0.878	47.271	0.008	0.008	0.000	0.000	0.000	0.000
375	A	388	ILE	0	0.014	0.021	49.319	0.001	0.001	0.000	0.000	0.000	0.000
376	A	389	GLN	0	-0.044	-0.033	49.990	0.000	0.000	0.000	0.000	0.000	0.000
377	A	390	ALA	0	-0.046	-0.008	51.130	0.000	0.000	0.000	0.000	0.000	0.000
378	A	391	ASN	0	-0.019	-0.029	52.313	0.000	0.000	0.000	0.000	0.000	0.000
379	A	392	ASN	0	0.003	-0.009	54.935	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	393	VAL	0	0.032	0.004	53.900	0.000	0.000	0.000	0.000	0.000	0.000
381	A	394	GLU	-1	-0.753	-0.841	55.381	-0.018	-0.018	0.000	0.000	0.000	0.000
382	A	395	ASP	-1	-0.776	-0.864	55.165	-0.012	-0.012	0.000	0.000	0.000	0.000
383	A	396	LEU	0	-0.043	-0.018	49.449	0.000	0.000	0.000	0.000	0.000	0.000
384	A	397	LYS	1	0.815	0.895	53.110	0.020	0.020	0.000	0.000	0.000	0.000
385	A	398	SER	0	0.004	0.009	55.014	0.000	0.000	0.000	0.000	0.000	0.000
386	A	399	PHE	0	-0.005	-0.003	49.268	0.000	0.000	0.000	0.000	0.000	0.000
387	A	400	PHE	0	-0.008	-0.014	49.060	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	401	TYR	0	0.043	-0.013	52.105	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	402	ARG	1	0.829	0.908	54.819	0.015	0.015	0.000	0.000	0.000	0.000
390	A	403	ALA	0	0.011	0.018	49.546	0.000	0.000	0.000	0.000	0.000	0.000
391	A	404	ILE	0	-0.040	-0.028	49.974	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	405	SER	0	-0.032	0.001	52.148	0.000	0.000	0.000	0.000	0.000	0.000
393	A	406	GLU	-1	-0.878	-0.925	52.463	-0.016	-0.016	0.000	0.000	0.000	0.000
394	A	407	GLY	0	0.019	0.005	51.543	0.000	0.000	0.000	0.000	0.000	0.000
395	A	408	GLY	0	0.010	0.012	48.127	-0.002	-0.002	0.000	0.000	0.000	0.000
396	A	409	GLU	-1	-0.820	-0.913	41.693	-0.040	-0.040	0.000	0.000	0.000	0.000
397	A	410	GLY	0	0.023	0.007	46.068	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	411	VAL	0	0.004	0.014	46.119	0.001	0.001	0.000	0.000	0.000	0.000
399	A	412	MET	0	-0.093	-0.038	39.346	-0.004	-0.004	0.000	0.000	0.000	0.000
400	A	413	VAL	0	0.009	0.009	43.577	0.002	0.002	0.000	0.000	0.000	0.000
401	A	414	LYS	1	0.876	0.948	38.925	0.019	0.019	0.000	0.000	0.000	0.000
402	A	415	ALA	0	0.055	0.028	42.085	0.001	0.001	0.000	0.000	0.000	0.000
403	A	416	ILE	0	-0.015	-0.011	43.228	0.001	0.001	0.000	0.000	0.000	0.000
404	A	417	GLY	0	0.041	0.009	45.039	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	418	LYS	1	0.885	0.924	39.197	-0.004	-0.004	0.000	0.000	0.000	0.000
406	A	419	ASP	-1	-0.852	-0.923	40.011	-0.010	-0.010	0.000	0.000	0.000	0.000
407	A	420	ALA	0	-0.054	0.011	38.995	-0.002	-0.002	0.000	0.000	0.000	0.000
408	A	421	ILE	0	-0.034	-0.020	34.016	0.002	0.002	0.000	0.000	0.000	0.000
409	A	422	TYR	0	-0.041	-0.060	30.600	-0.004	-0.004	0.000	0.000	0.000	0.000
410	A	423	GLN	0	-0.005	-0.044	31.662	0.000	0.000	0.000	0.000	0.000	0.000
411	A	424	ALA	0	0.021	-0.002	27.485	-0.005	-0.005	0.000	0.000	0.000	0.000
412	A	425	GLY	0	-0.018	-0.007	26.567	-0.002	-0.002	0.000	0.000	0.000	0.000
413	A	426	ALA	0	-0.034	0.000	27.556	-0.008	-0.008	0.000	0.000	0.000	0.000
414	A	427	ARG	1	0.792	0.886	30.119	0.056	0.056	0.000	0.000	0.000	0.000
415	A	428	GLY	0	0.071	0.026	33.087	-0.002	-0.002	0.000	0.000	0.000	0.000
416	A	429	TRP	0	0.058	-0.001	35.931	0.001	0.001	0.000	0.000	0.000	0.000
417	A	430	LEU	0	0.050	0.036	36.399	0.001	0.001	0.000	0.000	0.000	0.000
418	A	431	TRP	0	0.017	0.004	35.741	0.001	0.001	0.000	0.000	0.000	0.000
419	A	432	ILE	0	-0.019	-0.007	39.236	-0.004	-0.004	0.000	0.000	0.000	0.000
420	A	433	LYS	1	0.823	0.912	36.881	0.046	0.046	0.000	0.000	0.000	0.000
421	A	434	LEU	0	0.050	0.030	42.557	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	435	LYS	1	0.813	0.886	41.096	0.041	0.041	0.000	0.000	0.000	0.000
423	A	436	ARG	1	0.995	0.996	44.787	0.033	0.033	0.000	0.000	0.000	0.000
424	A	437	ASP	-1	-0.849	-0.901	45.818	-0.038	-0.038	0.000	0.000	0.000	0.000
425	A	438	TYR	0	-0.074	-0.067	48.377	0.000	0.000	0.000	0.000	0.000	0.000
426	A	439	GLN	0	0.022	0.015	50.334	0.000	0.000	0.000	0.000	0.000	0.000
427	A	440	SER	0	-0.069	-0.046	52.250	0.000	0.000	0.000	0.000	0.000	0.000
428	A	441	GLU	-1	-0.798	-0.870	54.566	-0.022	-0.022	0.000	0.000	0.000	0.000
429	A	442	MET	0	-0.024	-0.011	56.859	0.000	0.000	0.000	0.000	0.000	0.000
430	A	443	ALA	0	-0.051	-0.005	57.548	-0.001	-0.001	0.000	0.000	0.000	0.000
431	A	444	ASP	-1	-0.875	-0.953	58.809	-0.021	-0.021	0.000	0.000	0.000	0.000
432	A	445	THR	0	-0.043	-0.025	59.010	0.001	0.001	0.000	0.000	0.000	0.000
433	A	446	VAL	0	0.025	0.010	61.836	0.000	0.000	0.000	0.000	0.000	0.000
434	A	447	ASP	-1	-0.754	-0.850	64.731	-0.019	-0.019	0.000	0.000	0.000	0.000
435	A	448	LEU	0	-0.023	-0.016	67.009	0.000	0.000	0.000	0.000	0.000	0.000
436	A	449	VAL	0	0.047	0.011	70.149	0.000	0.000	0.000	0.000	0.000	0.000
437	A	450	VAL	0	-0.023	-0.014	71.658	0.000	0.000	0.000	0.000	0.000	0.000
438	A	451	VAL	0	0.020	-0.004	74.037	0.000	0.000	0.000	0.000	0.000	0.000
439	A	452	GLY	0	0.023	0.001	76.544	0.000	0.000	0.000	0.000	0.000	0.000
440	A	453	GLY	0	-0.001	0.012	75.615	0.000	0.000	0.000	0.000	0.000	0.000
441	A	454	PHE	0	0.012	0.002	75.261	0.000	0.000	0.000	0.000	0.000	0.000
442	A	455	TYR	0	0.020	0.010	75.165	0.000	0.000	0.000	0.000	0.000	0.000
443	A	456	GLY	0	0.032	0.028	73.457	0.000	0.000	0.000	0.000	0.000	0.000
444	A	457	LYS	1	0.878	0.918	73.694	0.009	0.009	0.000	0.000	0.000	0.000
445	A	458	GLY	0	0.019	0.006	74.011	0.000	0.000	0.000	0.000	0.000	0.000
446	A	459	LYS	1	0.991	0.977	71.235	0.005	0.005	0.000	0.000	0.000	0.000
447	A	460	ARG	1	0.968	1.006	66.261	0.009	0.009	0.000	0.000	0.000	0.000
448	A	461	GLY	0	-0.012	-0.005	73.667	0.000	0.000	0.000	0.000	0.000	0.000
449	A	462	GLY	0	0.009	0.006	76.535	0.000	0.000	0.000	0.000	0.000	0.000
450	A	463	LYS	1	0.785	0.874	70.121	0.007	0.007	0.000	0.000	0.000	0.000
451	A	464	ILE	0	0.009	0.009	73.266	0.000	0.000	0.000	0.000	0.000	0.000
452	A	465	SER	0	-0.030	-0.022	69.930	0.000	0.000	0.000	0.000	0.000	0.000
453	A	466	SER	0	-0.039	-0.021	70.015	0.000	0.000	0.000	0.000	0.000	0.000
454	A	467	LEU	0	0.035	0.031	69.735	0.000	0.000	0.000	0.000	0.000	0.000
455	A	468	LEU	0	-0.039	-0.017	72.354	0.000	0.000	0.000	0.000	0.000	0.000
456	A	469	MET	0	-0.009	0.005	69.480	0.000	0.000	0.000	0.000	0.000	0.000
457	A	470	ALA	0	0.026	-0.004	73.052	0.000	0.000	0.000	0.000	0.000	0.000
458	A	471	ALA	0	0.062	0.054	72.465	0.000	0.000	0.000	0.000	0.000	0.000
459	A	472	TYR	0	-0.012	-0.029	73.796	0.000	0.000	0.000	0.000	0.000	0.000
460	A	473	ASN	0	-0.030	-0.031	75.701	-0.001	-0.001	0.000	0.000	0.000	0.000
461	A	474	PRO	0	0.069	0.024	76.431	0.000	0.000	0.000	0.000	0.000	0.000
462	A	475	LYS	1	0.766	0.870	78.039	0.016	0.016	0.000	0.000	0.000	0.000
463	A	476	THR	0	-0.032	-0.031	82.205	0.000	0.000	0.000	0.000	0.000	0.000
464	A	477	ASP	-1	-0.799	-0.838	81.285	-0.013	-0.013	0.000	0.000	0.000	0.000
465	A	478	SER	0	-0.042	-0.018	81.205	0.001	0.001	0.000	0.000	0.000	0.000
466	A	479	PHE	0	-0.019	-0.009	76.496	0.000	0.000	0.000	0.000	0.000	0.000
467	A	480	GLU	-1	-0.810	-0.892	77.564	-0.014	-0.014	0.000	0.000	0.000	0.000
468	A	481	SER	0	0.001	-0.016	76.269	0.000	0.000	0.000	0.000	0.000	0.000
469	A	482	VAL	0	0.006	0.009	71.235	0.000	0.000	0.000	0.000	0.000	0.000
470	A	483	CYS	0	-0.025	0.007	69.844	0.000	0.000	0.000	0.000	0.000	0.000
471	A	484	LYS	1	0.893	0.979	71.822	0.011	0.011	0.000	0.000	0.000	0.000
472	A	485	VAL	0	0.015	0.003	66.287	0.000	0.000	0.000	0.000	0.000	0.000
473	A	486	ALA	0	0.004	-0.012	67.799	0.001	0.001	0.000	0.000	0.000	0.000
474	A	487	SER	0	-0.006	0.006	62.559	0.000	0.000	0.000	0.000	0.000	0.000
475	A	488	GLY	0	0.090	0.044	60.752	0.000	0.000	0.000	0.000	0.000	0.000
476	A	489	PHE	0	-0.041	-0.007	61.164	0.000	0.000	0.000	0.000	0.000	0.000
477	A	490	SER	0	0.033	0.023	59.810	0.000	0.000	0.000	0.000	0.000	0.000
478	A	491	ASP	-1	-0.887	-0.965	61.466	-0.009	-0.009	0.000	0.000	0.000	0.000
479	A	492	GLU	-1	-0.950	-0.963	61.974	-0.010	-0.010	0.000	0.000	0.000	0.000
480	A	493	GLN	0	0.107	0.052	61.588	0.000	0.000	0.000	0.000	0.000	0.000
481	A	494	LEU	0	-0.053	-0.040	65.220	0.000	0.000	0.000	0.000	0.000	0.000
482	A	495	ASP	-1	-0.795	-0.877	67.217	-0.007	-0.007	0.000	0.000	0.000	0.000
483	A	496	GLU	-1	-0.930	-0.956	65.982	-0.010	-0.010	0.000	0.000	0.000	0.000
484	A	497	LEU	0	-0.057	-0.023	68.753	0.000	0.000	0.000	0.000	0.000	0.000
485	A	498	GLN	0	-0.060	-0.043	71.303	0.000	0.000	0.000	0.000	0.000	0.000
486	A	499	LYS	1	0.957	0.987	73.704	0.008	0.008	0.000	0.000	0.000	0.000
487	A	500	LYS	1	0.943	1.002	69.352	0.012	0.012	0.000	0.000	0.000	0.000
488	A	501	LEU	0	0.031	-0.004	73.210	0.000	0.000	0.000	0.000	0.000	0.000
489	A	502	MET	0	-0.056	-0.034	76.397	0.000	0.000	0.000	0.000	0.000	0.000
490	A	503	GLU	-1	-0.946	-0.973	76.126	-0.009	-0.009	0.000	0.000	0.000	0.000
491	A	504	ILE	0	-0.003	0.010	76.422	0.000	0.000	0.000	0.000	0.000	0.000
492	A	505	LYS	1	0.879	0.940	80.401	0.007	0.007	0.000	0.000	0.000	0.000
493	A	506	ARG	1	0.829	0.918	82.216	0.009	0.009	0.000	0.000	0.000	0.000
494	A	507	ASP	-1	-0.887	-0.932	85.334	-0.007	-0.007	0.000	0.000	0.000	0.000
495	A	508	VAL	0	-0.021	-0.004	88.195	0.000	0.000	0.000	0.000	0.000	0.000
496	A	509	LYS	1	0.933	0.973	84.285	0.010	0.010	0.000	0.000	0.000	0.000
497	A	510	HIS	0	0.054	0.017	83.262	0.000	0.000	0.000	0.000	0.000	0.000
498	A	511	PRO	0	-0.010	-0.013	85.247	0.000	0.000	0.000	0.000	0.000	0.000
499	A	512	ARG	1	0.794	0.867	80.146	0.013	0.013	0.000	0.000	0.000	0.000
500	A	513	VAL	0	-0.021	0.006	80.154	0.000	0.000	0.000	0.000	0.000	0.000
501	A	514	ASN	0	0.004	0.001	81.474	0.001	0.001	0.000	0.000	0.000	0.000
502	A	515	SER	0	0.001	-0.020	80.322	-0.001	-0.001	0.000	0.000	0.000	0.000
503	A	516	LYS	1	0.921	0.966	81.949	0.013	0.013	0.000	0.000	0.000	0.000
504	A	517	MET	0	-0.048	-0.007	76.350	0.000	0.000	0.000	0.000	0.000	0.000
505	A	518	GLU	-1	-0.806	-0.901	81.347	-0.009	-0.009	0.000	0.000	0.000	0.000
506	A	519	PRO	0	-0.052	-0.020	78.881	0.000	0.000	0.000	0.000	0.000	0.000
507	A	520	ASP	-1	-0.839	-0.925	79.335	-0.008	-0.008	0.000	0.000	0.000	0.000
508	A	521	ILE	0	-0.058	-0.029	78.138	0.000	0.000	0.000	0.000	0.000	0.000
509	A	522	TRP	0	0.011	-0.009	80.322	-0.001	-0.001	0.000	0.000	0.000	0.000
510	A	523	VAL	0	-0.009	-0.016	76.933	0.000	0.000	0.000	0.000	0.000	0.000
511	A	524	GLU	-1	-0.959	-0.987	80.271	-0.010	-0.010	0.000	0.000	0.000	0.000
512	A	525	PRO	0	-0.039	-0.008	77.732	0.000	0.000	0.000	0.000	0.000	0.000
513	A	526	VAL	0	0.020	0.003	74.915	0.000	0.000	0.000	0.000	0.000	0.000
514	A	527	TYR	0	0.038	0.007	71.313	0.000	0.000	0.000	0.000	0.000	0.000
515	A	528	VAL	0	0.057	0.037	68.123	0.000	0.000	0.000	0.000	0.000	0.000
516	A	529	ALA	0	-0.025	-0.016	66.486	0.000	0.000	0.000	0.000	0.000	0.000
517	A	530	GLU	-1	-0.779	-0.865	59.388	-0.021	-0.021	0.000	0.000	0.000	0.000
518	A	531	ILE	0	-0.072	-0.042	63.396	0.001	0.001	0.000	0.000	0.000	0.000
519	A	532	ILE	0	0.017	0.019	57.653	-0.001	-0.001	0.000	0.000	0.000	0.000
520	A	533	GLY	0	0.081	0.027	61.932	0.001	0.001	0.000	0.000	0.000	0.000
521	A	534	SER	0	-0.050	-0.030	60.675	-0.001	-0.001	0.000	0.000	0.000	0.000
522	A	535	GLU	-1	-0.965	-0.972	61.691	-0.021	-0.021	0.000	0.000	0.000	0.000
523	A	536	ILE	0	0.031	0.021	64.539	0.001	0.001	0.000	0.000	0.000	0.000
524	A	537	THR	0	-0.061	-0.035	68.094	0.000	0.000	0.000	0.000	0.000	0.000
525	A	538	ILE	0	0.055	0.032	70.734	0.000	0.000	0.000	0.000	0.000	0.000
526	A	539	SER	0	-0.017	-0.017	74.425	0.000	0.000	0.000	0.000	0.000	0.000
527	A	540	PRO	0	0.057	0.019	76.233	0.000	0.000	0.000	0.000	0.000	0.000
528	A	541	LEU	0	-0.083	-0.036	76.497	0.000	0.000	0.000	0.000	0.000	0.000
529	A	542	HIS	0	-0.007	0.010	74.685	0.000	0.000	0.000	0.000	0.000	0.000
530	A	543	THR	0	0.011	0.002	78.151	0.000	0.000	0.000	0.000	0.000	0.000
531	A	544	CYS	0	-0.002	0.033	73.465	0.000	0.000	0.000	0.000	0.000	0.000
532	A	545	CYS	0	-0.029	-0.008	75.393	0.000	0.000	0.000	0.000	0.000	0.000
533	A	546	GLN	0	0.007	0.001	78.046	0.000	0.000	0.000	0.000	0.000	0.000
534	A	547	ASP	-1	-0.846	-0.908	81.094	-0.013	-0.013	0.000	0.000	0.000	0.000
535	A	548	VAL	0	-0.056	-0.016	77.729	0.000	0.000	0.000	0.000	0.000	0.000
536	A	549	VAL	0	-0.023	-0.017	74.698	0.000	0.000	0.000	0.000	0.000	0.000
537	A	550	GLU	-1	-0.972	-0.990	78.000	-0.015	-0.015	0.000	0.000	0.000	0.000
538	A	551	LYS	1	0.827	0.906	80.004	0.015	0.015	0.000	0.000	0.000	0.000
539	A	552	ASP	-1	-0.882	-0.935	83.012	-0.012	-0.012	0.000	0.000	0.000	0.000
540	A	553	ALA	0	-0.067	-0.043	78.706	0.000	0.000	0.000	0.000	0.000	0.000
541	A	554	GLY	0	0.051	0.042	78.126	0.000	0.000	0.000	0.000	0.000	0.000
542	A	555	LEU	0	-0.072	-0.034	72.352	0.000	0.000	0.000	0.000	0.000	0.000
543	A	556	SER	0	-0.043	-0.062	72.158	0.001	0.001	0.000	0.000	0.000	0.000
544	A	557	ILE	0	0.046	0.030	65.921	-0.001	-0.001	0.000	0.000	0.000	0.000
545	A	558	ARG	1	0.901	0.964	65.214	0.018	0.018	0.000	0.000	0.000	0.000
546	A	559	PHE	0	-0.053	-0.044	62.957	0.000	0.000	0.000	0.000	0.000	0.000
547	A	560	PRO	0	0.029	0.027	63.482	-0.001	-0.001	0.000	0.000	0.000	0.000
548	A	561	ARG	1	0.761	0.833	59.249	0.018	0.018	0.000	0.000	0.000	0.000
549	A	562	PHE	0	-0.010	-0.008	62.652	-0.001	-0.001	0.000	0.000	0.000	0.000
550	A	563	ILE	0	-0.066	-0.032	57.910	0.000	0.000	0.000	0.000	0.000	0.000
551	A	564	ARG	1	0.844	0.888	55.852	0.021	0.021	0.000	0.000	0.000	0.000
552	A	565	TRP	0	0.003	-0.005	61.971	0.000	0.000	0.000	0.000	0.000	0.000
553	A	566	ARG	1	0.742	0.833	62.795	0.019	0.019	0.000	0.000	0.000	0.000
554	A	567	ASP	-1	-0.900	-0.963	65.604	-0.014	-0.014	0.000	0.000	0.000	0.000
555	A	568	ASP	-1	-0.869	-0.892	64.102	-0.018	-0.018	0.000	0.000	0.000	0.000
556	A	569	LYS	1	0.771	0.872	65.931	0.018	0.018	0.000	0.000	0.000	0.000
557	A	570	SER	0	-0.032	-0.029	69.153	0.001	0.001	0.000	0.000	0.000	0.000
558	A	571	PRO	0	0.018	-0.010	72.412	0.000	0.000	0.000	0.000	0.000	0.000
559	A	572	GLU	-1	-0.795	-0.902	74.307	-0.014	-0.014	0.000	0.000	0.000	0.000
560	A	573	ASP	-1	-0.851	-0.877	69.886	-0.017	-0.017	0.000	0.000	0.000	0.000
561	A	574	ALA	0	-0.065	-0.025	69.828	-0.001	-0.001	0.000	0.000	0.000	0.000
562	A	575	THR	0	0.004	-0.002	67.320	0.000	0.000	0.000	0.000	0.000	0.000
563	A	576	THR	0	0.007	-0.035	69.890	0.001	0.001	0.000	0.000	0.000	0.000
564	A	577	THR	0	-0.010	-0.035	72.093	-0.001	-0.001	0.000	0.000	0.000	0.000
565	A	578	ASP	-1	-0.837	-0.898	73.739	-0.017	-0.017	0.000	0.000	0.000	0.000
566	A	579	GLU	-1	-0.797	-0.870	68.049	-0.020	-0.020	0.000	0.000	0.000	0.000
567	A	580	ILE	0	-0.014	-0.009	68.984	-0.001	-0.001	0.000	0.000	0.000	0.000
568	A	581	LEU	0	0.016	-0.003	69.966	0.000	0.000	0.000	0.000	0.000	0.000
569	A	582	GLU	-1	-0.864	-0.934	67.915	-0.024	-0.024	0.000	0.000	0.000	0.000
570	A	583	MET	0	-0.073	-0.025	63.689	-0.001	-0.001	0.000	0.000	0.000	0.000
571	A	584	TYR	0	0.021	0.009	66.318	0.000	0.000	0.000	0.000	0.000	0.000
572	A	585	ASN	0	-0.028	-0.030	68.581	0.000	0.000	0.000	0.000	0.000	0.000
573	A	586	LYS	1	0.785	0.901	64.100	0.024	0.024	0.000	0.000	0.000	0.000
574	A	587	GLN	0	-0.005	0.019	64.136	-0.001	-0.001	0.000	0.000	0.000	0.000
575	A	588	PRO	0	-0.025	-0.003	62.017	0.000	0.000	0.000	0.000	0.000	0.000
576	A	589	LYS	1	1.018	1.008	64.947	0.025	0.025	0.000	0.000	0.000	0.000
577	A	590	LYS	1	0.922	0.958	65.669	0.023	0.023	0.000	0.000	0.000	0.000

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