FMO DATABASE

FMODB ID: R9LM8

Calculation Name: 4ZHR-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4ZHR

Chain ID: A

ChEMBL ID:

UniProt ID: P12497

Base Structure: X-ray

Registration Date: 2023-06-22

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	553
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-10738942.289809
FMO2-HF: Nuclear repulsion	10519250.411638
FMO2-HF: Total energy	-219691.878171
FMO2-MP2: Total energy	-220343.909762

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:PRO)

Summations of interaction energy for fragment #1(A:1: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.
-14.397	-7.127	3.145	-3.701	-6.713	-0.016

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.025 / q_NPA : -0.008

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	SER	0	-0.014	-0.020	3.810	-1.395	0.732	-0.020	-0.983	-1.124	0.002
4	A	4	PRO	0	-0.031	-0.010	5.540	0.271	0.271	0.000	0.000	0.000	0.000
5	A	5	ILE	0	-0.026	-0.008	8.221	0.099	0.099	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.914	-0.957	10.680	-0.077	-0.077	0.000	0.000	0.000	0.000
7	A	7	THR	0	-0.039	-0.017	13.126	-0.006	-0.006	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.021	0.001	14.717	0.000	0.000	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.011	0.005	17.774	0.021	0.021	0.000	0.000	0.000	0.000
10	A	10	VAL	0	-0.046	-0.027	18.717	-0.006	-0.006	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.931	0.965	21.777	0.000	0.000	0.000	0.000	0.000	0.000
12	A	12	LEU	0	0.007	-0.006	25.169	0.000	0.000	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.810	0.897	27.072	-0.030	-0.030	0.000	0.000	0.000	0.000
14	A	14	PRO	0	0.030	0.007	30.145	0.004	0.004	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.031	0.018	33.183	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	16	MET	0	-0.069	-0.013	30.997	0.003	0.003	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.724	-0.835	30.020	0.078	0.078	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.014	0.004	26.860	0.000	0.000	0.000	0.000	0.000	0.000
19	A	19	PRO	0	-0.038	-0.022	24.734	-0.008	-0.008	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.915	0.950	27.552	-0.073	-0.073	0.000	0.000	0.000	0.000
21	A	21	VAL	0	-0.004	0.014	28.041	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	22	LYS	1	1.003	1.010	28.497	-0.077	-0.077	0.000	0.000	0.000	0.000
23	A	23	GLN	0	-0.013	0.001	25.365	0.005	0.005	0.000	0.000	0.000	0.000
24	A	24	TRP	0	0.006	-0.001	28.539	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	25	PRO	0	0.078	0.043	29.020	0.012	0.012	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.047	-0.031	25.162	0.001	0.001	0.000	0.000	0.000	0.000
27	A	27	THR	0	0.051	0.021	29.024	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.824	-0.920	28.044	0.114	0.114	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.852	-0.928	26.105	0.129	0.129	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.884	0.934	24.477	-0.111	-0.111	0.000	0.000	0.000	0.000
31	A	31	ILE	0	0.006	0.006	23.197	0.023	0.023	0.000	0.000	0.000	0.000
32	A	32	LYS	1	1.010	0.997	22.675	-0.153	-0.153	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.033	0.028	20.781	0.018	0.018	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.027	-0.025	18.829	0.039	0.039	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.009	0.014	17.864	0.047	0.047	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.924	-0.936	17.216	0.275	0.275	0.000	0.000	0.000	0.000
37	A	37	ILE	0	-0.059	-0.033	13.638	0.055	0.055	0.000	0.000	0.000	0.000
38	A	38	CYS	0	-0.061	-0.053	13.023	0.111	0.111	0.000	0.000	0.000	0.000
39	A	39	THR	0	0.022	-0.002	13.467	0.060	0.060	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.855	-0.912	10.180	0.660	0.660	0.000	0.000	0.000	0.000
41	A	41	MET	0	-0.035	-0.022	8.543	0.185	0.185	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.780	-0.851	9.484	0.509	0.509	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.828	0.919	8.975	-0.825	-0.825	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.930	-0.964	5.001	2.250	2.250	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.010	0.009	4.783	0.710	0.758	-0.001	-0.001	-0.046	0.000
46	A	46	LYS	1	0.873	0.939	3.458	-10.149	-9.195	0.060	-0.445	-0.568	0.004
47	A	47	ILE	0	-0.078	-0.030	8.248	-0.311	-0.311	0.000	0.000	0.000	0.000
48	A	48	SER	0	0.026	0.015	11.585	0.040	0.040	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.869	0.915	14.018	-0.389	-0.389	0.000	0.000	0.000	0.000
50	A	50	ILE	0	-0.061	-0.023	17.581	-0.009	-0.009	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.053	0.035	20.334	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	52	PRO	0	-0.052	-0.036	23.926	0.003	0.003	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.851	-0.925	24.145	0.140	0.140	0.000	0.000	0.000	0.000
54	A	54	ASN	0	-0.029	-0.009	21.882	-0.017	-0.017	0.000	0.000	0.000	0.000
55	A	55	PRO	0	0.030	0.023	25.739	0.004	0.004	0.000	0.000	0.000	0.000
56	A	56	TYR	0	-0.068	-0.050	24.489	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	57	ASN	0	-0.027	-0.015	24.478	0.028	0.028	0.000	0.000	0.000	0.000
58	A	58	THR	0	-0.002	0.002	22.268	-0.021	-0.021	0.000	0.000	0.000	0.000
59	A	59	PRO	0	-0.014	0.001	23.367	0.017	0.017	0.000	0.000	0.000	0.000
60	A	60	VAL	0	-0.013	-0.018	20.033	0.011	0.011	0.000	0.000	0.000	0.000
61	A	61	PHE	0	0.017	-0.007	22.178	-0.016	-0.016	0.000	0.000	0.000	0.000
62	A	62	ALA	0	0.058	0.028	21.564	0.023	0.023	0.000	0.000	0.000	0.000
63	A	63	ILE	0	-0.023	-0.008	21.643	-0.021	-0.021	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.922	0.962	21.428	-0.098	-0.098	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.894	0.945	14.458	-0.214	-0.214	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.883	0.922	21.048	-0.039	-0.039	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.794	-0.864	22.954	0.033	0.033	0.000	0.000	0.000	0.000
68	A	68	SER	0	0.024	-0.003	20.388	0.006	0.006	0.000	0.000	0.000	0.000
69	A	69	THR	0	0.046	0.025	22.623	0.009	0.009	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.942	0.977	17.403	-0.166	-0.166	0.000	0.000	0.000	0.000
71	A	71	TRP	0	0.056	0.025	19.216	-0.017	-0.017	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.892	0.940	16.919	-0.131	-0.131	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.924	0.973	15.049	-0.423	-0.423	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.056	-0.013	17.105	0.015	0.015	0.000	0.000	0.000	0.000
75	A	75	VAL	0	0.025	0.007	17.731	0.000	0.000	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.788	-0.854	20.590	0.084	0.084	0.000	0.000	0.000	0.000
77	A	77	PHE	0	0.040	0.008	17.360	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.809	0.861	22.869	-0.088	-0.088	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.796	-0.865	26.187	0.057	0.057	0.000	0.000	0.000	0.000
80	A	80	LEU	0	0.026	0.009	20.856	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	81	ASN	0	-0.008	-0.004	21.971	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.859	0.917	24.869	-0.066	-0.066	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.847	0.906	27.450	-0.076	-0.076	0.000	0.000	0.000	0.000
84	A	84	THR	0	-0.002	0.007	22.222	0.002	0.002	0.000	0.000	0.000	0.000
85	A	85	GLN	0	0.025	0.030	24.327	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.802	-0.896	25.156	0.017	0.017	0.000	0.000	0.000	0.000
87	A	87	PHE	0	0.014	0.006	21.006	0.000	0.000	0.000	0.000	0.000	0.000
88	A	88	TRP	0	0.028	0.015	24.515	0.007	0.007	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.906	-0.957	23.772	-0.046	-0.046	0.000	0.000	0.000	0.000
90	A	90	VAL	0	-0.023	-0.016	22.998	0.001	0.001	0.000	0.000	0.000	0.000
91	A	91	GLN	0	-0.014	0.012	22.383	-0.013	-0.013	0.000	0.000	0.000	0.000
92	A	92	LEU	0	0.034	0.003	25.152	0.008	0.008	0.000	0.000	0.000	0.000
93	A	93	GLY	0	-0.004	-0.006	26.821	0.006	0.006	0.000	0.000	0.000	0.000
94	A	94	ILE	0	-0.043	-0.009	24.237	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	95	PRO	0	0.008	0.011	22.783	0.004	0.004	0.000	0.000	0.000	0.000
96	A	96	HIS	0	0.052	0.025	26.094	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	97	PRO	0	0.046	0.028	27.926	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.022	0.017	28.894	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	99	GLY	0	0.002	0.000	30.527	0.004	0.004	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.086	-0.019	25.493	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	101	LYS	1	0.963	0.982	29.453	0.088	0.088	0.000	0.000	0.000	0.000
102	A	102	GLN	0	-0.036	-0.026	29.693	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.831	0.917	26.647	0.117	0.117	0.000	0.000	0.000	0.000
104	A	104	LYS	1	0.860	0.936	29.362	0.100	0.100	0.000	0.000	0.000	0.000
105	A	105	SER	0	-0.059	-0.043	24.912	0.002	0.002	0.000	0.000	0.000	0.000
106	A	106	VAL	0	-0.024	-0.013	23.288	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	107	THR	0	0.017	-0.002	17.531	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	108	VAL	0	-0.026	-0.007	17.548	-0.009	-0.009	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.042	-0.019	12.736	-0.012	-0.012	0.000	0.000	0.000	0.000
110	A	110	ASP	-1	-0.821	-0.933	11.306	-0.333	-0.333	0.000	0.000	0.000	0.000
111	A	111	VAL	0	-0.044	-0.037	8.828	-0.138	-0.138	0.000	0.000	0.000	0.000
112	A	112	GLY	0	0.089	0.043	9.760	0.031	0.031	0.000	0.000	0.000	0.000
113	A	113	ASP	-1	-1.025	-1.003	3.247	-0.600	0.260	0.064	-0.390	-0.534	-0.003
114	A	114	ALA	0	0.028	0.010	4.960	-0.580	-0.533	-0.001	-0.002	-0.044	0.000
115	A	115	TYR	0	0.027	-0.011	7.029	0.035	0.035	0.000	0.000	0.000	0.000
116	A	116	PHE	0	-0.037	-0.025	6.678	-0.115	-0.115	0.000	0.000	0.000	0.000
117	A	117	SER	0	0.091	0.047	3.161	1.596	2.260	0.032	-0.255	-0.442	-0.001
118	A	118	VAL	0	0.012	0.019	4.689	-0.539	-0.503	-0.001	-0.011	-0.023	0.000
119	A	119	PRO	0	-0.004	0.013	7.922	0.242	0.242	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.023	-0.012	10.091	-0.042	-0.042	0.000	0.000	0.000	0.000
121	A	121	ASP	-1	-0.745	-0.888	13.539	0.061	0.061	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.974	0.968	14.189	-0.075	-0.075	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.867	-0.915	17.009	0.087	0.087	0.000	0.000	0.000	0.000
124	A	124	PHE	0	-0.034	-0.032	18.927	0.003	0.003	0.000	0.000	0.000	0.000
125	A	125	ARG	1	0.856	0.937	11.416	-0.231	-0.231	0.000	0.000	0.000	0.000
126	A	126	LYS	1	0.937	0.998	17.729	-0.076	-0.076	0.000	0.000	0.000	0.000
127	A	127	TYR	0	0.007	-0.003	20.676	0.000	0.000	0.000	0.000	0.000	0.000
128	A	128	THR	0	-0.079	-0.050	17.359	0.010	0.010	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.020	0.021	19.064	0.032	0.032	0.000	0.000	0.000	0.000
130	A	130	PHE	0	-0.012	-0.009	16.072	-0.016	-0.016	0.000	0.000	0.000	0.000
131	A	131	THR	0	0.002	-0.030	21.514	0.008	0.008	0.000	0.000	0.000	0.000
132	A	132	ILE	0	-0.028	-0.014	19.538	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	133	PRO	0	-0.024	-0.007	23.373	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	134	SER	0	-0.014	-0.039	26.863	0.005	0.005	0.000	0.000	0.000	0.000
135	A	135	ILE	0	0.028	-0.003	29.392	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	136	ASN	0	0.024	0.016	32.023	-0.008	-0.008	0.000	0.000	0.000	0.000
137	A	137	ASN	0	-0.107	-0.041	33.309	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.875	-0.919	34.291	0.078	0.078	0.000	0.000	0.000	0.000
139	A	139	THR	0	-0.027	-0.018	29.412	0.000	0.000	0.000	0.000	0.000	0.000
140	A	140	PRO	0	0.031	0.035	28.539	0.003	0.003	0.000	0.000	0.000	0.000
141	A	141	GLY	0	-0.001	0.002	26.551	0.006	0.006	0.000	0.000	0.000	0.000
142	A	142	ILE	0	0.007	0.000	20.251	0.001	0.001	0.000	0.000	0.000	0.000
143	A	143	ARG	1	0.842	0.908	21.565	-0.160	-0.160	0.000	0.000	0.000	0.000
144	A	144	TYR	0	-0.005	-0.031	15.297	-0.010	-0.010	0.000	0.000	0.000	0.000
145	A	145	GLN	0	0.031	0.007	15.669	-0.067	-0.067	0.000	0.000	0.000	0.000
146	A	146	TYR	0	0.027	0.012	12.285	0.042	0.042	0.000	0.000	0.000	0.000
147	A	147	ASN	0	-0.030	-0.036	9.897	-0.209	-0.209	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.022	0.008	7.120	-0.086	-0.086	0.000	0.000	0.000	0.000
149	A	149	LEU	0	-0.002	0.003	10.330	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	150	PRO	0	0.005	0.023	11.415	0.068	0.068	0.000	0.000	0.000	0.000
151	A	151	MET	0	0.016	0.017	13.414	-0.072	-0.072	0.000	0.000	0.000	0.000
152	A	152	GLY	0	0.005	-0.003	14.817	0.005	0.005	0.000	0.000	0.000	0.000
153	A	153	TRP	0	-0.041	-0.014	16.404	-0.014	-0.014	0.000	0.000	0.000	0.000
154	A	154	LYS	1	0.808	0.872	18.589	-0.040	-0.040	0.000	0.000	0.000	0.000
155	A	155	GLY	0	0.055	0.015	19.069	-0.015	-0.015	0.000	0.000	0.000	0.000
156	A	156	SER	0	-0.045	-0.043	14.200	-0.023	-0.023	0.000	0.000	0.000	0.000
157	A	157	PRO	0	0.042	0.023	14.720	-0.034	-0.034	0.000	0.000	0.000	0.000
158	A	158	ALA	0	0.034	0.019	16.431	-0.031	-0.031	0.000	0.000	0.000	0.000
159	A	159	ILE	0	0.023	0.004	13.940	-0.021	-0.021	0.000	0.000	0.000	0.000
160	A	160	PHE	0	0.039	0.033	9.827	-0.016	-0.016	0.000	0.000	0.000	0.000
161	A	161	GLN	0	0.027	0.030	13.057	-0.055	-0.055	0.000	0.000	0.000	0.000
162	A	162	CYS	0	-0.025	-0.006	15.541	-0.014	-0.014	0.000	0.000	0.000	0.000
163	A	163	SER	0	-0.028	-0.028	11.637	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	164	MET	0	0.003	0.003	9.604	-0.032	-0.032	0.000	0.000	0.000	0.000
165	A	165	THR	0	-0.012	-0.025	12.866	-0.010	-0.010	0.000	0.000	0.000	0.000
166	A	166	LYS	1	0.920	0.964	15.273	0.174	0.174	0.000	0.000	0.000	0.000
167	A	167	ILE	0	-0.009	0.010	9.295	0.006	0.006	0.000	0.000	0.000	0.000
168	A	168	LEU	0	-0.018	-0.015	13.231	0.001	0.001	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.860	-0.907	15.116	-0.153	-0.153	0.000	0.000	0.000	0.000
170	A	170	PRO	0	-0.030	-0.023	15.678	0.022	0.022	0.000	0.000	0.000	0.000
171	A	171	PHE	0	0.055	0.021	15.586	0.012	0.012	0.000	0.000	0.000	0.000
172	A	172	ARG	1	0.928	0.959	17.703	0.240	0.240	0.000	0.000	0.000	0.000
173	A	173	LYS	1	0.845	0.917	20.521	0.171	0.171	0.000	0.000	0.000	0.000
174	A	174	GLN	0	-0.049	-0.023	18.631	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	175	ASN	0	-0.015	0.004	19.649	0.017	0.017	0.000	0.000	0.000	0.000
176	A	176	PRO	0	0.021	0.022	23.043	-0.006	-0.006	0.000	0.000	0.000	0.000
177	A	177	ASP	-1	-0.914	-0.957	25.598	-0.139	-0.139	0.000	0.000	0.000	0.000
178	A	178	ILE	0	-0.069	-0.028	20.638	0.001	0.001	0.000	0.000	0.000	0.000
179	A	179	VAL	0	-0.011	0.003	23.071	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	180	ILE	0	-0.004	-0.016	17.058	-0.013	-0.013	0.000	0.000	0.000	0.000
181	A	181	TYR	0	0.014	0.011	19.830	0.013	0.013	0.000	0.000	0.000	0.000
182	A	182	GLN	0	0.011	0.015	15.227	-0.015	-0.015	0.000	0.000	0.000	0.000
183	A	183	TYR	0	-0.029	-0.041	16.322	0.033	0.033	0.000	0.000	0.000	0.000
184	A	184	MET	0	-0.076	-0.038	11.699	0.007	0.007	0.000	0.000	0.000	0.000
185	A	185	ASP	-1	-0.856	-0.925	12.517	-0.179	-0.179	0.000	0.000	0.000	0.000
186	A	186	ASP	-1	-0.826	-0.888	13.392	-0.224	-0.224	0.000	0.000	0.000	0.000
187	A	187	LEU	0	-0.046	-0.032	12.553	-0.006	-0.006	0.000	0.000	0.000	0.000
188	A	188	TYR	0	0.019	0.011	15.931	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	189	VAL	0	0.019	-0.002	16.744	-0.007	-0.007	0.000	0.000	0.000	0.000
190	A	190	GLY	0	0.052	0.037	19.946	0.008	0.008	0.000	0.000	0.000	0.000
191	A	191	SER	0	-0.011	-0.016	23.619	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	192	ASP	-1	-0.787	-0.891	25.853	-0.103	-0.103	0.000	0.000	0.000	0.000
193	A	193	LEU	0	0.007	0.002	24.869	0.005	0.005	0.000	0.000	0.000	0.000
194	A	194	GLU	-1	-0.827	-0.891	28.055	-0.096	-0.096	0.000	0.000	0.000	0.000
195	A	195	ILE	0	0.088	0.028	26.032	-0.010	-0.010	0.000	0.000	0.000	0.000
196	A	196	GLY	0	-0.002	0.011	24.592	-0.013	-0.013	0.000	0.000	0.000	0.000
197	A	197	GLN	0	0.039	0.016	24.161	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	198	HIS	0	-0.011	0.006	21.997	-0.017	-0.017	0.000	0.000	0.000	0.000
199	A	199	ARG	1	0.993	0.967	20.369	0.131	0.131	0.000	0.000	0.000	0.000
200	A	200	THR	0	-0.010	-0.004	19.064	-0.022	-0.022	0.000	0.000	0.000	0.000
201	A	201	LYS	1	0.819	0.878	18.574	0.183	0.183	0.000	0.000	0.000	0.000
202	A	202	ILE	0	-0.021	0.002	15.783	-0.029	-0.029	0.000	0.000	0.000	0.000
203	A	203	GLU	-1	-0.824	-0.911	14.313	-0.425	-0.425	0.000	0.000	0.000	0.000
204	A	204	GLU	-1	-0.874	-0.905	13.598	-0.279	-0.279	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.005	0.002	12.922	-0.039	-0.039	0.000	0.000	0.000	0.000
206	A	206	ARG	1	0.792	0.853	10.302	0.387	0.387	0.000	0.000	0.000	0.000
207	A	207	GLN	0	-0.009	-0.009	8.758	-0.134	-0.134	0.000	0.000	0.000	0.000
208	A	208	HIS	0	-0.075	-0.052	9.369	-0.039	-0.039	0.000	0.000	0.000	0.000
209	A	209	LEU	0	0.006	-0.002	7.726	-0.028	-0.028	0.000	0.000	0.000	0.000
210	A	210	LEU	0	0.011	0.022	3.776	-0.546	-0.344	0.002	-0.031	-0.174	0.000
211	A	211	ARG	1	0.908	0.967	4.655	0.219	0.337	-0.001	-0.004	-0.112	0.000
212	A	212	TRP	0	-0.028	-0.008	6.699	0.124	0.124	0.000	0.000	0.000	0.000
213	A	213	GLY	0	0.009	0.011	2.505	-0.313	0.008	0.966	-0.562	-0.725	-0.001
214	A	214	PHE	0	-0.032	-0.026	2.810	-3.602	-2.311	0.928	-0.677	-1.542	-0.016
215	A	215	THR	0	-0.001	0.000	2.500	0.039	0.634	1.118	-0.337	-1.376	-0.001
216	A	216	THR	0	0.017	0.003	5.132	0.267	0.274	-0.001	-0.003	-0.003	0.000
217	A	217	PRO	0	-0.003	0.005	7.706	0.097	0.097	0.000	0.000	0.000	0.000
218	A	218	ASP	-1	-0.759	-0.877	9.951	-0.356	-0.356	0.000	0.000	0.000	0.000
219	A	219	LYS	1	0.875	0.930	12.863	0.183	0.183	0.000	0.000	0.000	0.000
220	A	220	LYS	1	0.928	0.970	12.991	0.162	0.162	0.000	0.000	0.000	0.000
221	A	221	HIS	0	0.008	0.027	14.135	0.012	0.012	0.000	0.000	0.000	0.000
222	A	222	GLN	0	0.020	0.026	15.638	0.047	0.047	0.000	0.000	0.000	0.000
223	A	223	LYS	1	0.863	0.930	17.396	0.201	0.201	0.000	0.000	0.000	0.000
224	A	224	GLU	-1	-0.942	-0.969	21.745	-0.128	-0.128	0.000	0.000	0.000	0.000
225	A	225	PRO	0	-0.021	0.014	24.775	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	226	PRO	0	-0.012	-0.005	27.074	0.005	0.005	0.000	0.000	0.000	0.000
227	A	227	PHE	0	0.016	-0.012	21.874	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	228	LEU	0	-0.030	-0.008	21.008	0.009	0.009	0.000	0.000	0.000	0.000
229	A	229	TRP	0	0.052	0.006	19.747	-0.014	-0.014	0.000	0.000	0.000	0.000
230	A	230	MET	0	-0.034	-0.017	20.363	0.009	0.009	0.000	0.000	0.000	0.000
231	A	231	GLY	0	-0.030	-0.004	22.074	0.012	0.012	0.000	0.000	0.000	0.000
232	A	232	TYR	0	-0.005	-0.014	24.557	0.014	0.014	0.000	0.000	0.000	0.000
233	A	233	GLU	-1	-0.880	-0.944	25.088	-0.073	-0.073	0.000	0.000	0.000	0.000
234	A	234	LEU	0	-0.036	-0.025	24.156	0.006	0.006	0.000	0.000	0.000	0.000
235	A	235	HIS	0	-0.022	-0.018	27.585	-0.005	-0.005	0.000	0.000	0.000	0.000
236	A	236	PRO	0	0.033	0.021	30.366	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	237	ASP	-1	-0.886	-0.935	31.728	-0.068	-0.068	0.000	0.000	0.000	0.000
238	A	238	LYS	1	0.842	0.921	33.367	0.056	0.056	0.000	0.000	0.000	0.000
239	A	239	TRP	0	-0.006	0.003	29.901	-0.006	-0.006	0.000	0.000	0.000	0.000
240	A	240	THR	0	0.007	-0.013	30.365	0.007	0.007	0.000	0.000	0.000	0.000
241	A	241	VAL	0	0.003	0.011	29.535	-0.007	-0.007	0.000	0.000	0.000	0.000
242	A	242	GLN	0	-0.001	0.019	23.397	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	243	PRO	0	0.046	0.002	28.974	0.003	0.003	0.000	0.000	0.000	0.000
244	A	244	ILE	0	-0.005	0.006	28.507	0.001	0.001	0.000	0.000	0.000	0.000
245	A	245	VAL	0	0.033	0.025	28.850	0.004	0.004	0.000	0.000	0.000	0.000
246	A	246	LEU	0	-0.030	-0.014	28.906	0.003	0.003	0.000	0.000	0.000	0.000
247	A	247	PRO	0	-0.033	-0.022	27.914	0.000	0.000	0.000	0.000	0.000	0.000
248	A	248	GLU	-1	-0.891	-0.930	30.577	0.009	0.009	0.000	0.000	0.000	0.000
249	A	249	LYS	1	0.783	0.880	28.208	-0.050	-0.050	0.000	0.000	0.000	0.000
250	A	250	ASP	-1	-0.827	-0.895	33.619	0.029	0.029	0.000	0.000	0.000	0.000
251	A	251	SER	0	-0.034	-0.024	33.382	0.000	0.000	0.000	0.000	0.000	0.000
252	A	252	TRP	0	0.016	0.008	30.775	0.005	0.005	0.000	0.000	0.000	0.000
253	A	253	THR	0	-0.018	-0.029	28.983	0.004	0.004	0.000	0.000	0.000	0.000
254	A	254	VAL	0	0.042	0.019	29.117	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	255	ASN	0	-0.013	-0.010	23.069	-0.007	-0.007	0.000	0.000	0.000	0.000
256	A	256	ASP	-1	-0.794	-0.853	26.391	0.055	0.055	0.000	0.000	0.000	0.000
257	A	257	ILE	0	0.067	0.042	28.192	-0.006	-0.006	0.000	0.000	0.000	0.000
258	A	258	GLN	0	-0.023	-0.008	25.497	0.000	0.000	0.000	0.000	0.000	0.000
259	A	259	LYS	1	0.869	0.926	21.328	-0.088	-0.088	0.000	0.000	0.000	0.000
260	A	260	LEU	0	0.008	0.020	25.846	-0.008	-0.008	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.017	0.002	28.946	-0.006	-0.006	0.000	0.000	0.000	0.000
262	A	262	GLY	0	-0.010	-0.001	26.062	-0.005	-0.005	0.000	0.000	0.000	0.000
263	A	263	LYS	1	0.882	0.944	26.019	0.004	0.004	0.000	0.000	0.000	0.000
264	A	264	LEU	0	0.021	0.000	27.115	-0.006	-0.006	0.000	0.000	0.000	0.000
265	A	265	ASN	0	-0.001	-0.013	28.943	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	266	TRP	0	-0.024	0.015	25.577	0.002	0.002	0.000	0.000	0.000	0.000
267	A	267	ALA	0	0.064	0.030	28.282	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	268	SER	0	-0.079	-0.044	30.806	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	269	GLN	0	-0.038	-0.015	28.214	-0.004	-0.004	0.000	0.000	0.000	0.000
270	A	270	ILE	0	-0.052	-0.017	30.466	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	271	TYR	0	-0.008	-0.009	32.596	0.000	0.000	0.000	0.000	0.000	0.000
272	A	272	ALA	0	-0.005	-0.010	36.192	0.001	0.001	0.000	0.000	0.000	0.000
273	A	273	GLY	0	-0.008	-0.016	39.293	0.001	0.001	0.000	0.000	0.000	0.000
274	A	274	ILE	0	0.003	0.018	33.973	0.002	0.002	0.000	0.000	0.000	0.000
275	A	275	LYS	1	0.889	0.958	37.432	0.009	0.009	0.000	0.000	0.000	0.000
276	A	276	VAL	0	0.083	0.039	33.106	0.001	0.001	0.000	0.000	0.000	0.000
277	A	277	ARG	1	0.944	0.978	36.347	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	278	GLN	0	0.020	0.006	39.072	0.004	0.004	0.000	0.000	0.000	0.000
279	A	279	LEU	0	0.054	0.035	34.184	0.003	0.003	0.000	0.000	0.000	0.000
280	A	280	CYS	0	-0.077	-0.046	34.588	0.004	0.004	0.000	0.000	0.000	0.000
281	A	281	LYS	1	0.786	0.881	35.911	-0.009	-0.009	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.019	0.024	36.395	0.002	0.002	0.000	0.000	0.000	0.000
283	A	283	LEU	0	-0.026	0.000	31.464	0.004	0.004	0.000	0.000	0.000	0.000
284	A	284	ARG	1	0.909	0.963	35.159	-0.015	-0.015	0.000	0.000	0.000	0.000
285	A	285	GLY	0	0.067	0.042	37.111	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	286	THR	0	-0.064	-0.030	33.758	0.003	0.003	0.000	0.000	0.000	0.000
287	A	287	LYS	1	0.840	0.895	33.776	-0.048	-0.048	0.000	0.000	0.000	0.000
288	A	288	ALA	0	-0.009	0.013	30.187	0.006	0.006	0.000	0.000	0.000	0.000
289	A	289	LEU	0	0.033	0.009	24.135	-0.004	-0.004	0.000	0.000	0.000	0.000
290	A	290	THR	0	-0.020	-0.023	27.241	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	291	GLU	-1	-0.799	-0.872	29.516	0.052	0.052	0.000	0.000	0.000	0.000
292	A	292	VAL	0	0.033	-0.001	32.905	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	293	VAL	0	-0.041	-0.036	34.044	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	294	PRO	0	0.002	0.011	36.425	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	295	LEU	0	-0.015	-0.009	36.002	0.000	0.000	0.000	0.000	0.000	0.000
296	A	296	THR	0	-0.009	-0.027	39.892	0.000	0.000	0.000	0.000	0.000	0.000
297	A	297	GLU	-1	-0.861	-0.927	42.874	0.010	0.010	0.000	0.000	0.000	0.000
298	A	298	GLU	-1	-0.812	-0.912	44.113	0.011	0.011	0.000	0.000	0.000	0.000
299	A	299	ALA	0	-0.063	-0.035	39.132	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	300	GLU	-1	-0.911	-0.963	39.733	0.015	0.015	0.000	0.000	0.000	0.000
301	A	301	LEU	0	0.051	0.036	40.970	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	302	GLU	-1	-0.772	-0.906	38.445	0.003	0.003	0.000	0.000	0.000	0.000
303	A	303	LEU	0	-0.065	-0.040	34.467	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	304	ALA	0	0.008	-0.001	37.816	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	305	GLU	-1	-0.896	-0.951	40.383	-0.005	-0.005	0.000	0.000	0.000	0.000
306	A	306	ASN	0	-0.032	-0.037	35.792	-0.005	-0.005	0.000	0.000	0.000	0.000
307	A	307	ARG	1	0.864	0.912	33.882	-0.007	-0.007	0.000	0.000	0.000	0.000
308	A	308	GLU	-1	-0.806	-0.881	37.200	-0.011	-0.011	0.000	0.000	0.000	0.000
309	A	309	ILE	0	-0.011	0.004	37.419	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	310	LEU	0	-0.061	-0.037	32.508	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	311	LYS	1	0.784	0.885	35.037	0.008	0.008	0.000	0.000	0.000	0.000
312	A	312	GLU	-1	-0.975	-0.966	37.532	-0.027	-0.027	0.000	0.000	0.000	0.000
313	A	313	PRO	0	0.003	0.000	36.084	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	314	VAL	0	0.020	0.015	34.289	0.000	0.000	0.000	0.000	0.000	0.000
315	A	315	HIS	0	0.007	-0.001	34.130	-0.006	-0.006	0.000	0.000	0.000	0.000
316	A	316	GLY	0	0.031	0.022	34.812	0.004	0.004	0.000	0.000	0.000	0.000
317	A	317	VAL	0	-0.013	-0.003	34.949	-0.003	-0.003	0.000	0.000	0.000	0.000
318	A	318	TYR	0	-0.033	-0.029	29.433	-0.003	-0.003	0.000	0.000	0.000	0.000
319	A	319	TYR	0	0.023	0.009	33.457	0.006	0.006	0.000	0.000	0.000	0.000
320	A	320	ASP	-1	-0.805	-0.899	34.812	-0.066	-0.066	0.000	0.000	0.000	0.000
321	A	321	PRO	0	-0.028	-0.020	35.070	0.003	0.003	0.000	0.000	0.000	0.000
322	A	322	SER	0	-0.087	-0.041	38.020	0.003	0.003	0.000	0.000	0.000	0.000
323	A	323	LYS	1	0.850	0.929	40.991	0.056	0.056	0.000	0.000	0.000	0.000
324	A	324	ASP	-1	-0.797	-0.909	41.787	-0.045	-0.045	0.000	0.000	0.000	0.000
325	A	325	LEU	0	-0.066	-0.018	38.508	0.000	0.000	0.000	0.000	0.000	0.000
326	A	326	ILE	0	-0.001	0.012	42.750	0.002	0.002	0.000	0.000	0.000	0.000
327	A	327	ALA	0	0.006	0.007	43.577	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	328	GLU	-1	-0.872	-0.907	45.206	-0.027	-0.027	0.000	0.000	0.000	0.000
329	A	329	ILE	0	-0.003	-0.009	46.861	0.000	0.000	0.000	0.000	0.000	0.000
330	A	330	GLN	0	0.072	0.060	48.135	0.001	0.001	0.000	0.000	0.000	0.000
331	A	331	LYS	1	0.844	0.918	50.363	0.014	0.014	0.000	0.000	0.000	0.000
332	A	332	GLN	0	0.049	0.019	48.687	0.001	0.001	0.000	0.000	0.000	0.000
333	A	333	GLY	0	0.026	0.014	52.502	0.001	0.001	0.000	0.000	0.000	0.000
334	A	334	GLN	0	0.018	-0.012	51.890	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	335	GLY	0	0.020	0.013	51.582	0.000	0.000	0.000	0.000	0.000	0.000
336	A	336	GLN	0	-0.040	-0.007	47.971	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	337	TRP	0	0.012	0.005	47.342	0.000	0.000	0.000	0.000	0.000	0.000
338	A	338	THR	0	-0.049	-0.032	45.255	0.000	0.000	0.000	0.000	0.000	0.000
339	A	339	TYR	0	-0.007	-0.021	38.756	0.001	0.001	0.000	0.000	0.000	0.000
340	A	340	GLN	0	-0.022	-0.019	42.414	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	341	ILE	0	0.017	0.017	38.765	0.001	0.001	0.000	0.000	0.000	0.000
342	A	342	TYR	0	0.018	-0.003	40.390	-0.003	-0.003	0.000	0.000	0.000	0.000
343	A	343	GLN	0	0.037	0.015	38.922	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	344	GLU	-1	-0.823	-0.899	42.980	-0.046	-0.046	0.000	0.000	0.000	0.000
345	A	345	PRO	0	0.027	-0.006	44.525	0.000	0.000	0.000	0.000	0.000	0.000
346	A	346	PHE	0	-0.014	-0.007	45.597	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	347	LYS	1	0.866	0.933	41.112	0.045	0.045	0.000	0.000	0.000	0.000
348	A	348	ASN	0	-0.016	-0.012	40.301	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	349	LEU	0	-0.046	-0.008	35.895	-0.002	-0.002	0.000	0.000	0.000	0.000
350	A	350	LYS	1	0.903	0.914	34.361	0.041	0.041	0.000	0.000	0.000	0.000
351	A	351	THR	0	-0.007	-0.008	37.439	0.002	0.002	0.000	0.000	0.000	0.000
352	A	352	GLY	0	0.045	0.038	38.525	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	353	LYS	1	0.872	0.928	40.286	0.020	0.020	0.000	0.000	0.000	0.000
354	A	354	TYR	0	-0.087	-0.083	39.406	0.001	0.001	0.000	0.000	0.000	0.000
355	A	355	ALA	0	0.006	0.000	43.893	0.001	0.001	0.000	0.000	0.000	0.000
356	A	356	ARG	1	0.792	0.906	45.415	0.019	0.019	0.000	0.000	0.000	0.000
357	A	357	MET	0	0.003	0.005	47.001	0.001	0.001	0.000	0.000	0.000	0.000
358	A	358	LYS	1	0.923	0.955	42.203	0.013	0.013	0.000	0.000	0.000	0.000
359	A	359	GLY	0	0.037	0.018	48.948	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	360	ALA	0	0.016	0.035	52.534	0.000	0.000	0.000	0.000	0.000	0.000
361	A	361	HIS	0	0.066	0.034	56.039	0.000	0.000	0.000	0.000	0.000	0.000
362	A	362	THR	0	-0.029	-0.016	53.873	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	363	ASN	0	0.057	0.033	56.622	0.000	0.000	0.000	0.000	0.000	0.000
364	A	364	ASP	-1	-0.805	-0.892	55.371	-0.015	-0.015	0.000	0.000	0.000	0.000
365	A	365	VAL	0	0.049	0.029	54.789	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	366	LYS	1	0.934	0.982	53.798	0.013	0.013	0.000	0.000	0.000	0.000
367	A	367	GLN	0	0.009	-0.009	51.117	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	368	LEU	0	0.037	0.022	49.929	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	369	THR	0	0.001	-0.012	49.903	-0.002	-0.002	0.000	0.000	0.000	0.000
370	A	370	GLU	-1	-0.869	-0.936	47.363	-0.018	-0.018	0.000	0.000	0.000	0.000
371	A	371	ALA	0	-0.075	-0.042	45.758	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	372	VAL	0	0.066	0.034	44.976	-0.002	-0.002	0.000	0.000	0.000	0.000
373	A	373	GLN	0	0.023	0.018	44.886	-0.002	-0.002	0.000	0.000	0.000	0.000
374	A	374	LYS	1	0.908	0.971	41.497	0.021	0.021	0.000	0.000	0.000	0.000
375	A	375	ILE	0	0.045	0.033	40.255	-0.002	-0.002	0.000	0.000	0.000	0.000
376	A	376	ALA	0	-0.004	0.002	40.412	-0.003	-0.003	0.000	0.000	0.000	0.000
377	A	377	THR	0	-0.020	-0.030	37.424	-0.002	-0.002	0.000	0.000	0.000	0.000
378	A	378	GLU	-1	-0.774	-0.841	36.066	-0.042	-0.042	0.000	0.000	0.000	0.000
379	A	379	SER	0	-0.012	-0.024	35.539	-0.004	-0.004	0.000	0.000	0.000	0.000
380	A	380	ILE	0	-0.020	0.006	36.135	-0.004	-0.004	0.000	0.000	0.000	0.000
381	A	381	VAL	0	-0.046	-0.019	31.236	-0.004	-0.004	0.000	0.000	0.000	0.000
382	A	382	ILE	0	-0.052	-0.014	31.494	-0.006	-0.006	0.000	0.000	0.000	0.000
383	A	383	TRP	0	-0.029	-0.036	32.188	-0.002	-0.002	0.000	0.000	0.000	0.000
384	A	384	GLY	0	-0.022	0.012	34.797	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	385	LYS	1	0.855	0.917	35.855	0.052	0.052	0.000	0.000	0.000	0.000
386	A	386	THR	0	0.007	-0.001	39.516	0.000	0.000	0.000	0.000	0.000	0.000
387	A	387	PRO	0	-0.051	-0.027	41.652	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	388	LYS	1	0.850	0.911	43.803	0.037	0.037	0.000	0.000	0.000	0.000
389	A	389	PHE	0	0.012	-0.008	44.539	0.000	0.000	0.000	0.000	0.000	0.000
390	A	390	LYS	1	0.902	0.961	48.899	0.031	0.031	0.000	0.000	0.000	0.000
391	A	391	LEU	0	0.013	-0.001	49.907	0.000	0.000	0.000	0.000	0.000	0.000
392	A	392	PRO	0	0.033	0.033	52.603	0.001	0.001	0.000	0.000	0.000	0.000
393	A	393	ILE	0	-0.026	-0.031	55.708	0.001	0.001	0.000	0.000	0.000	0.000
394	A	394	GLN	0	0.052	0.021	58.048	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	395	LYS	1	0.894	0.929	56.815	0.023	0.023	0.000	0.000	0.000	0.000
396	A	396	GLU	-1	-0.867	-0.916	61.199	-0.015	-0.015	0.000	0.000	0.000	0.000
397	A	397	THR	0	-0.021	-0.019	61.127	0.001	0.001	0.000	0.000	0.000	0.000
398	A	398	TRP	0	-0.002	-0.012	55.111	0.000	0.000	0.000	0.000	0.000	0.000
399	A	399	GLU	-1	-0.948	-0.967	60.273	-0.017	-0.017	0.000	0.000	0.000	0.000
400	A	400	ALA	0	0.040	0.040	62.799	0.000	0.000	0.000	0.000	0.000	0.000
401	A	401	TRP	0	-0.024	-0.013	57.214	0.001	0.001	0.000	0.000	0.000	0.000
402	A	402	TRP	0	-0.043	-0.040	58.964	0.000	0.000	0.000	0.000	0.000	0.000
403	A	403	THR	0	-0.044	-0.029	60.741	0.000	0.000	0.000	0.000	0.000	0.000
404	A	404	GLU	-1	-0.783	-0.875	64.177	-0.011	-0.011	0.000	0.000	0.000	0.000
405	A	405	TYR	0	-0.060	-0.007	56.897	0.000	0.000	0.000	0.000	0.000	0.000
406	A	406	TRP	0	0.042	0.009	58.420	0.000	0.000	0.000	0.000	0.000	0.000
407	A	407	GLN	0	-0.072	-0.026	55.567	-0.001	-0.001	0.000	0.000	0.000	0.000
408	A	408	ALA	0	0.029	0.013	55.891	0.000	0.000	0.000	0.000	0.000	0.000
409	A	409	THR	0	-0.027	-0.024	54.193	-0.001	-0.001	0.000	0.000	0.000	0.000
410	A	410	TRP	0	0.044	0.011	48.784	0.000	0.000	0.000	0.000	0.000	0.000
411	A	411	ILE	0	-0.040	-0.011	51.038	-0.001	-0.001	0.000	0.000	0.000	0.000
412	A	412	PRO	0	-0.001	0.002	47.391	0.000	0.000	0.000	0.000	0.000	0.000
413	A	413	GLU	-1	-0.805	-0.886	49.912	-0.032	-0.032	0.000	0.000	0.000	0.000
414	A	414	TRP	0	-0.021	-0.013	50.394	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	415	GLU	-1	-0.902	-0.949	52.693	-0.027	-0.027	0.000	0.000	0.000	0.000
416	A	416	PHE	0	-0.013	-0.019	54.423	0.000	0.000	0.000	0.000	0.000	0.000
417	A	417	VAL	0	0.011	0.019	52.914	0.000	0.000	0.000	0.000	0.000	0.000
418	A	418	ASN	0	-0.003	-0.009	56.251	0.001	0.001	0.000	0.000	0.000	0.000
419	A	419	THR	0	-0.020	-0.023	54.777	0.000	0.000	0.000	0.000	0.000	0.000
420	A	420	PRO	0	-0.024	0.012	56.702	0.000	0.000	0.000	0.000	0.000	0.000
421	A	421	PRO	0	-0.010	-0.006	55.620	0.000	0.000	0.000	0.000	0.000	0.000
422	A	422	LEU	0	0.022	-0.005	57.056	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	423	VAL	0	-0.030	-0.017	55.161	0.001	0.001	0.000	0.000	0.000	0.000
424	A	424	LYS	1	0.935	0.961	58.507	0.011	0.011	0.000	0.000	0.000	0.000
425	A	425	LEU	0	0.039	0.028	61.874	0.000	0.000	0.000	0.000	0.000	0.000
426	A	426	TRP	0	-0.070	-0.048	61.018	0.000	0.000	0.000	0.000	0.000	0.000
427	A	427	TYR	0	0.001	-0.020	64.758	0.000	0.000	0.000	0.000	0.000	0.000
428	A	428	GLN	0	-0.032	-0.028	67.128	-0.001	-0.001	0.000	0.000	0.000	0.000
429	A	429	LEU	0	-0.015	0.012	68.864	0.000	0.000	0.000	0.000	0.000	0.000
430	A	430	GLU	-1	-0.904	-0.960	71.461	-0.009	-0.009	0.000	0.000	0.000	0.000
431	A	431	LYS	1	0.822	0.895	70.642	0.011	0.011	0.000	0.000	0.000	0.000
432	A	432	GLU	-1	-0.943	-0.974	74.651	-0.008	-0.008	0.000	0.000	0.000	0.000
433	A	433	PRO	0	-0.029	-0.017	78.373	0.000	0.000	0.000	0.000	0.000	0.000
434	A	434	ILE	0	0.013	0.013	78.250	0.000	0.000	0.000	0.000	0.000	0.000
435	A	435	ILE	0	0.018	0.009	82.141	0.000	0.000	0.000	0.000	0.000	0.000
436	A	436	GLY	0	-0.006	0.003	85.906	0.000	0.000	0.000	0.000	0.000	0.000
437	A	437	ALA	0	-0.016	-0.005	82.900	0.000	0.000	0.000	0.000	0.000	0.000
438	A	438	GLU	-1	-0.830	-0.891	84.570	-0.004	-0.004	0.000	0.000	0.000	0.000
439	A	439	THR	0	0.002	-0.028	82.937	0.000	0.000	0.000	0.000	0.000	0.000
440	A	440	PHE	0	-0.050	-0.035	80.511	0.000	0.000	0.000	0.000	0.000	0.000
441	A	441	TYR	0	0.000	0.003	80.795	0.000	0.000	0.000	0.000	0.000	0.000
442	A	442	VAL	0	-0.029	-0.027	76.233	0.000	0.000	0.000	0.000	0.000	0.000
443	A	443	ASP	-1	-0.806	-0.912	77.214	-0.003	-0.003	0.000	0.000	0.000	0.000
444	A	444	GLY	0	-0.014	-0.021	75.803	0.000	0.000	0.000	0.000	0.000	0.000
445	A	445	ALA	0	0.007	0.018	75.360	0.000	0.000	0.000	0.000	0.000	0.000
446	A	446	ALA	0	-0.017	-0.043	72.559	0.000	0.000	0.000	0.000	0.000	0.000
447	A	447	ASN	0	-0.007	-0.001	74.493	0.000	0.000	0.000	0.000	0.000	0.000
448	A	448	ARG	1	0.894	0.927	70.049	0.000	0.000	0.000	0.000	0.000	0.000
449	A	449	GLU	-1	-0.917	-0.944	70.898	0.003	0.003	0.000	0.000	0.000	0.000
450	A	450	THR	0	-0.020	-0.015	73.143	0.000	0.000	0.000	0.000	0.000	0.000
451	A	451	LYS	1	0.845	0.916	66.053	-0.001	-0.001	0.000	0.000	0.000	0.000
452	A	452	LEU	0	0.004	0.011	72.066	0.000	0.000	0.000	0.000	0.000	0.000
453	A	453	GLY	0	0.038	0.014	75.397	0.000	0.000	0.000	0.000	0.000	0.000
454	A	454	LYS	1	0.852	0.971	76.501	0.001	0.001	0.000	0.000	0.000	0.000
455	A	455	ALA	0	0.052	0.017	76.031	0.000	0.000	0.000	0.000	0.000	0.000
456	A	456	GLY	0	0.003	0.000	78.156	0.000	0.000	0.000	0.000	0.000	0.000
457	A	457	TYR	0	-0.050	-0.054	80.262	0.000	0.000	0.000	0.000	0.000	0.000
458	A	458	VAL	0	-0.012	-0.002	82.492	0.000	0.000	0.000	0.000	0.000	0.000
459	A	459	THR	0	-0.013	-0.022	84.571	0.000	0.000	0.000	0.000	0.000	0.000
460	A	460	ASP	-1	-0.811	-0.890	86.809	-0.004	-0.004	0.000	0.000	0.000	0.000
461	A	461	ARG	1	0.842	0.933	87.658	0.005	0.005	0.000	0.000	0.000	0.000
462	A	462	GLY	0	-0.011	0.001	90.767	0.000	0.000	0.000	0.000	0.000	0.000
463	A	463	ARG	1	0.757	0.871	84.863	0.004	0.004	0.000	0.000	0.000	0.000
464	A	464	GLN	0	0.012	-0.001	86.865	0.000	0.000	0.000	0.000	0.000	0.000
465	A	465	LYS	1	0.846	0.916	81.733	0.003	0.003	0.000	0.000	0.000	0.000
466	A	466	VAL	0	0.001	-0.003	82.090	0.000	0.000	0.000	0.000	0.000	0.000
467	A	467	VAL	0	-0.021	-0.005	78.712	0.000	0.000	0.000	0.000	0.000	0.000
468	A	468	PRO	0	-0.017	-0.003	79.323	0.000	0.000	0.000	0.000	0.000	0.000
469	A	469	LEU	0	0.003	-0.002	73.637	0.000	0.000	0.000	0.000	0.000	0.000
470	A	470	THR	0	0.018	-0.005	73.207	0.000	0.000	0.000	0.000	0.000	0.000
471	A	471	ASP	-1	-0.845	-0.901	67.359	0.001	0.001	0.000	0.000	0.000	0.000
472	A	472	THR	0	-0.042	-0.020	68.982	0.000	0.000	0.000	0.000	0.000	0.000
473	A	473	THR	0	0.030	-0.010	65.986	0.000	0.000	0.000	0.000	0.000	0.000
474	A	474	ASN	0	0.093	0.020	69.318	0.000	0.000	0.000	0.000	0.000	0.000
475	A	475	GLN	0	0.049	0.044	63.647	0.000	0.000	0.000	0.000	0.000	0.000
476	A	476	LYS	1	0.882	0.948	65.377	0.000	0.000	0.000	0.000	0.000	0.000
477	A	477	THR	0	-0.011	0.002	68.719	0.000	0.000	0.000	0.000	0.000	0.000
478	A	478	GLU	-1	-0.777	-0.856	70.108	-0.003	-0.003	0.000	0.000	0.000	0.000
479	A	479	LEU	0	-0.015	-0.005	65.828	0.000	0.000	0.000	0.000	0.000	0.000
480	A	480	GLN	0	0.003	-0.003	70.467	0.000	0.000	0.000	0.000	0.000	0.000
481	A	481	ALA	0	0.023	0.015	72.795	0.000	0.000	0.000	0.000	0.000	0.000
482	A	482	ILE	0	0.030	0.009	71.440	0.000	0.000	0.000	0.000	0.000	0.000
483	A	483	HIS	0	-0.032	-0.026	71.864	0.000	0.000	0.000	0.000	0.000	0.000
484	A	484	LEU	0	-0.035	-0.010	73.785	0.000	0.000	0.000	0.000	0.000	0.000
485	A	485	ALA	0	0.013	0.016	77.406	0.000	0.000	0.000	0.000	0.000	0.000
486	A	486	LEU	0	-0.005	0.016	72.621	0.000	0.000	0.000	0.000	0.000	0.000
487	A	487	GLN	0	-0.022	0.001	75.397	0.000	0.000	0.000	0.000	0.000	0.000
488	A	488	ASP	-1	-0.816	-0.847	78.036	-0.003	-0.003	0.000	0.000	0.000	0.000
489	A	489	SER	0	0.013	-0.020	79.503	0.000	0.000	0.000	0.000	0.000	0.000
490	A	490	GLY	0	0.009	0.008	81.364	0.000	0.000	0.000	0.000	0.000	0.000
491	A	491	LEU	0	0.020	0.006	78.374	0.000	0.000	0.000	0.000	0.000	0.000
492	A	492	GLU	-1	-0.809	-0.888	78.890	-0.007	-0.007	0.000	0.000	0.000	0.000
493	A	493	VAL	0	-0.034	-0.025	77.685	0.000	0.000	0.000	0.000	0.000	0.000
494	A	494	ASN	0	0.018	0.022	78.758	-0.001	-0.001	0.000	0.000	0.000	0.000
495	A	495	ILE	0	-0.012	-0.005	75.630	0.000	0.000	0.000	0.000	0.000	0.000
496	A	496	VAL	0	0.011	0.010	77.231	0.000	0.000	0.000	0.000	0.000	0.000
497	A	497	THR	0	0.015	0.006	73.090	0.000	0.000	0.000	0.000	0.000	0.000
498	A	498	ASP	-1	-0.821	-0.920	75.613	-0.004	-0.004	0.000	0.000	0.000	0.000
499	A	499	SER	0	-0.032	-0.035	70.312	0.000	0.000	0.000	0.000	0.000	0.000
500	A	500	GLN	0	0.010	-0.016	68.141	0.000	0.000	0.000	0.000	0.000	0.000
501	A	501	TYR	0	-0.036	-0.022	62.723	0.000	0.000	0.000	0.000	0.000	0.000
502	A	502	ALA	0	0.005	-0.012	66.037	0.000	0.000	0.000	0.000	0.000	0.000
503	A	503	LEU	0	0.024	0.024	67.915	0.000	0.000	0.000	0.000	0.000	0.000
504	A	504	GLY	0	0.017	0.006	64.930	-0.001	-0.001	0.000	0.000	0.000	0.000
505	A	505	ILE	0	-0.072	-0.044	62.040	-0.001	-0.001	0.000	0.000	0.000	0.000
506	A	506	ILE	0	0.014	0.004	63.686	0.000	0.000	0.000	0.000	0.000	0.000
507	A	507	GLN	0	0.044	0.029	65.327	0.000	0.000	0.000	0.000	0.000	0.000
508	A	508	ALA	0	-0.089	-0.034	60.331	-0.001	-0.001	0.000	0.000	0.000	0.000
509	A	509	GLN	0	0.030	0.024	61.591	0.000	0.000	0.000	0.000	0.000	0.000
510	A	510	PRO	0	-0.024	0.012	60.356	-0.001	-0.001	0.000	0.000	0.000	0.000
511	A	511	ASP	-1	-0.758	-0.897	59.169	-0.012	-0.012	0.000	0.000	0.000	0.000
512	A	512	LYS	1	0.848	0.924	54.749	0.013	0.013	0.000	0.000	0.000	0.000
513	A	513	SER	0	-0.003	-0.047	58.768	0.000	0.000	0.000	0.000	0.000	0.000
514	A	514	GLU	-1	-0.928	-0.954	53.934	-0.005	-0.005	0.000	0.000	0.000	0.000
515	A	515	SER	0	-0.062	-0.020	58.353	0.001	0.001	0.000	0.000	0.000	0.000
516	A	516	GLU	-1	-0.815	-0.912	61.879	-0.005	-0.005	0.000	0.000	0.000	0.000
517	A	517	LEU	0	-0.033	-0.003	64.604	0.000	0.000	0.000	0.000	0.000	0.000
518	A	518	VAL	0	0.019	-0.008	63.023	0.000	0.000	0.000	0.000	0.000	0.000
519	A	519	SER	0	0.022	0.004	62.536	-0.001	-0.001	0.000	0.000	0.000	0.000
520	A	520	GLN	0	-0.031	-0.014	64.783	0.000	0.000	0.000	0.000	0.000	0.000
521	A	521	ILE	0	0.001	0.005	67.947	0.000	0.000	0.000	0.000	0.000	0.000
522	A	522	ILE	0	-0.028	-0.008	62.804	0.000	0.000	0.000	0.000	0.000	0.000
523	A	523	GLU	-1	-0.836	-0.918	66.966	-0.007	-0.007	0.000	0.000	0.000	0.000
524	A	524	GLN	0	-0.047	-0.026	68.908	0.000	0.000	0.000	0.000	0.000	0.000
525	A	525	LEU	0	-0.013	-0.010	68.466	0.000	0.000	0.000	0.000	0.000	0.000
526	A	526	ILE	0	-0.066	-0.023	65.787	0.000	0.000	0.000	0.000	0.000	0.000
527	A	527	LYS	1	0.802	0.896	70.342	0.006	0.006	0.000	0.000	0.000	0.000
528	A	528	LYS	1	0.780	0.912	73.703	0.006	0.006	0.000	0.000	0.000	0.000
529	A	529	GLU	-1	-0.937	-0.963	74.571	-0.008	-0.008	0.000	0.000	0.000	0.000
530	A	530	LYS	1	0.838	0.914	75.809	0.007	0.007	0.000	0.000	0.000	0.000
531	A	531	VAL	0	0.016	-0.006	73.764	0.000	0.000	0.000	0.000	0.000	0.000
532	A	532	TYR	0	0.018	0.040	74.553	0.000	0.000	0.000	0.000	0.000	0.000
533	A	533	LEU	0	-0.035	-0.018	70.798	0.000	0.000	0.000	0.000	0.000	0.000
534	A	534	ALA	0	0.024	0.015	74.189	0.000	0.000	0.000	0.000	0.000	0.000
535	A	535	TRP	0	-0.060	-0.049	73.149	0.000	0.000	0.000	0.000	0.000	0.000
536	A	536	VAL	0	-0.002	-0.010	75.310	0.000	0.000	0.000	0.000	0.000	0.000
537	A	537	PRO	0	-0.054	-0.018	76.492	0.000	0.000	0.000	0.000	0.000	0.000
538	A	538	ALA	0	0.084	0.037	76.518	0.000	0.000	0.000	0.000	0.000	0.000
539	A	539	HIS	0	-0.097	-0.041	78.443	0.000	0.000	0.000	0.000	0.000	0.000
540	A	540	LYS	1	0.928	0.943	79.540	0.003	0.003	0.000	0.000	0.000	0.000
541	A	541	GLY	0	0.030	0.026	83.460	0.000	0.000	0.000	0.000	0.000	0.000
542	A	542	ILE	0	-0.013	0.007	82.316	0.000	0.000	0.000	0.000	0.000	0.000
543	A	543	GLY	0	0.069	0.022	85.439	0.000	0.000	0.000	0.000	0.000	0.000
544	A	544	GLY	0	0.021	0.006	85.764	0.000	0.000	0.000	0.000	0.000	0.000
545	A	545	ASN	0	-0.008	-0.027	79.890	0.000	0.000	0.000	0.000	0.000	0.000
546	A	546	GLU	-1	-0.920	-0.944	83.083	-0.002	-0.002	0.000	0.000	0.000	0.000
547	A	547	GLN	0	-0.036	-0.032	85.692	0.000	0.000	0.000	0.000	0.000	0.000
548	A	548	VAL	0	-0.013	0.000	81.616	0.000	0.000	0.000	0.000	0.000	0.000
549	A	549	ASP	-1	-0.791	-0.881	80.635	-0.002	-0.002	0.000	0.000	0.000	0.000
550	A	550	LYS	1	0.933	0.966	82.382	0.001	0.001	0.000	0.000	0.000	0.000
551	A	551	LEU	0	-0.019	-0.006	84.915	0.000	0.000	0.000	0.000	0.000	0.000
552	A	552	VAL	0	-0.059	-0.025	79.325	0.000	0.000	0.000	0.000	0.000	0.000
553	A	553	SER	0	-0.067	-0.025	80.221	0.001	0.001	0.000	0.000	0.000	0.000

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