FMO DATABASE

FMODB ID: 3Q21L

Calculation Name: 2W45-A-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 2W45

Chain ID: A

ChEMBL ID:
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UniProt ID: P03217

Base Structure: X-ray

Registration Date: 2023-06-21

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	OptAll
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	453
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8362925.099325
FMO2-HF: Nuclear repulsion	8182749.798648
FMO2-HF: Total energy	-180175.300677
FMO2-MP2: Total energy	-180694.131484

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:7:LEU)

Summations of interaction energy for fragment #1(A:7:LEU)

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.
-4.275	-2.691	-0.01	-0.795	-0.779	0.003

Interaction energy analysis for fragmet #1(A:7:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.053 / q_NPA : -0.030

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	9	ASP	-1	-0.880	-0.954	3.863	-2.632	-1.048	-0.010	-0.795	-0.779	0.003
4	A	10	PRO	0	0.047	0.020	5.730	0.320	0.320	0.000	0.000	0.000	0.000
5	A	11	MET	0	-0.037	-0.014	7.380	0.548	0.548	0.000	0.000	0.000	0.000
6	A	12	GLU	-1	-0.886	-0.955	8.092	-0.581	-0.581	0.000	0.000	0.000	0.000
7	A	13	GLU	-1	-0.946	-0.944	6.300	-0.496	-0.496	0.000	0.000	0.000	0.000
8	A	14	MET	0	-0.060	-0.027	9.848	0.249	0.249	0.000	0.000	0.000	0.000
9	A	15	THR	0	-0.045	-0.033	12.845	0.182	0.182	0.000	0.000	0.000	0.000
10	A	16	SER	0	-0.021	-0.012	14.475	0.111	0.111	0.000	0.000	0.000	0.000
11	A	17	TYR	0	-0.032	-0.006	16.135	0.069	0.069	0.000	0.000	0.000	0.000
12	A	18	THR	0	0.049	0.039	17.804	-0.007	-0.007	0.000	0.000	0.000	0.000
13	A	19	PHE	0	0.018	-0.003	21.017	0.022	0.022	0.000	0.000	0.000	0.000
14	A	20	ALA	0	0.009	-0.013	24.494	0.018	0.018	0.000	0.000	0.000	0.000
15	A	21	ARG	1	0.947	0.992	17.683	0.181	0.181	0.000	0.000	0.000	0.000
16	A	22	PHE	0	0.047	0.028	22.839	0.016	0.016	0.000	0.000	0.000	0.000
17	A	23	LEU	0	-0.064	-0.025	23.885	0.016	0.016	0.000	0.000	0.000	0.000
18	A	24	ARG	1	0.843	0.925	25.120	0.116	0.116	0.000	0.000	0.000	0.000
19	A	25	SER	0	-0.036	-0.015	22.640	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	26	PRO	0	0.005	0.006	23.504	0.001	0.001	0.000	0.000	0.000	0.000
21	A	27	GLU	-1	-0.858	-0.935	22.071	-0.113	-0.113	0.000	0.000	0.000	0.000
22	A	28	THR	0	-0.029	-0.031	25.867	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	29	GLU	-1	-0.761	-0.871	27.824	-0.098	-0.098	0.000	0.000	0.000	0.000
24	A	30	ALA	0	-0.069	-0.026	29.555	0.007	0.007	0.000	0.000	0.000	0.000
25	A	31	PHE	0	-0.032	-0.023	29.643	0.003	0.003	0.000	0.000	0.000	0.000
26	A	32	VAL	0	0.019	-0.001	31.539	0.002	0.002	0.000	0.000	0.000	0.000
27	A	33	ARG	1	0.904	0.961	33.766	0.055	0.055	0.000	0.000	0.000	0.000
28	A	34	ASN	0	-0.051	-0.019	34.057	0.010	0.010	0.000	0.000	0.000	0.000
29	A	35	LEU	0	-0.016	0.003	34.574	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	36	ASP	-1	-0.799	-0.892	38.208	-0.074	-0.074	0.000	0.000	0.000	0.000
31	A	37	ARG	1	0.845	0.917	40.491	0.090	0.090	0.000	0.000	0.000	0.000
32	A	38	PRO	0	0.041	0.021	39.085	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	39	PRO	0	0.069	0.047	34.125	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	40	GLN	0	0.009	0.004	36.272	0.003	0.003	0.000	0.000	0.000	0.000
35	A	41	MET	0	-0.060	0.008	31.020	-0.010	-0.010	0.000	0.000	0.000	0.000
36	A	42	PRO	0	0.072	0.022	34.066	0.007	0.007	0.000	0.000	0.000	0.000
37	A	43	ALA	0	-0.001	0.009	32.249	-0.012	-0.012	0.000	0.000	0.000	0.000
38	A	44	MET	0	0.031	0.009	30.135	-0.012	-0.012	0.000	0.000	0.000	0.000
39	A	45	ARG	1	0.807	0.914	26.735	0.208	0.208	0.000	0.000	0.000	0.000
40	A	46	PHE	0	0.042	0.009	27.114	-0.020	-0.020	0.000	0.000	0.000	0.000
41	A	47	VAL	0	0.012	0.013	26.728	-0.015	-0.015	0.000	0.000	0.000	0.000
42	A	48	TYR	0	-0.043	-0.040	20.250	-0.008	-0.008	0.000	0.000	0.000	0.000
43	A	49	LEU	0	0.006	0.000	22.664	-0.027	-0.027	0.000	0.000	0.000	0.000
44	A	50	TYR	0	0.036	0.029	22.209	-0.038	-0.038	0.000	0.000	0.000	0.000
45	A	51	CYS	0	-0.034	-0.022	21.193	-0.015	-0.015	0.000	0.000	0.000	0.000
46	A	52	LEU	0	-0.012	0.016	17.229	-0.025	-0.025	0.000	0.000	0.000	0.000
47	A	53	CYS	0	-0.016	-0.012	17.330	-0.069	-0.069	0.000	0.000	0.000	0.000
48	A	54	LYS	1	0.883	0.926	17.823	0.212	0.212	0.000	0.000	0.000	0.000
49	A	55	GLN	0	-0.073	-0.044	14.005	-0.010	-0.010	0.000	0.000	0.000	0.000
50	A	56	ILE	0	0.049	0.012	13.520	-0.082	-0.082	0.000	0.000	0.000	0.000
51	A	57	GLN	0	-0.020	-0.018	13.862	-0.092	-0.092	0.000	0.000	0.000	0.000
52	A	58	GLU	-1	-0.999	-0.990	10.329	-0.783	-0.783	0.000	0.000	0.000	0.000
53	A	59	PHE	0	-0.002	-0.007	9.284	-0.093	-0.093	0.000	0.000	0.000	0.000
54	A	60	SER	0	-0.045	-0.027	11.170	-0.135	-0.135	0.000	0.000	0.000	0.000
55	A	61	GLY	0	0.004	0.017	14.169	0.093	0.093	0.000	0.000	0.000	0.000
56	A	62	GLU	-1	-0.885	-0.955	17.247	-0.364	-0.364	0.000	0.000	0.000	0.000
57	A	63	THR	0	-0.044	-0.044	19.891	-0.014	-0.014	0.000	0.000	0.000	0.000
58	A	64	GLY	0	0.025	0.015	21.637	0.036	0.036	0.000	0.000	0.000	0.000
59	A	65	PHE	0	-0.015	-0.013	23.277	0.034	0.034	0.000	0.000	0.000	0.000
60	A	66	CYS	0	-0.008	-0.006	22.350	0.024	0.024	0.000	0.000	0.000	0.000
61	A	67	ASP	-1	-0.833	-0.893	24.502	-0.290	-0.290	0.000	0.000	0.000	0.000
62	A	68	PHE	0	-0.009	-0.005	26.701	0.029	0.029	0.000	0.000	0.000	0.000
63	A	69	VAL	0	0.000	0.006	27.160	0.020	0.020	0.000	0.000	0.000	0.000
64	A	70	SER	0	0.008	-0.009	27.467	0.015	0.015	0.000	0.000	0.000	0.000
65	A	71	SER	0	-0.102	-0.051	29.430	0.019	0.019	0.000	0.000	0.000	0.000
66	A	72	LEU	0	0.021	0.012	32.332	0.013	0.013	0.000	0.000	0.000	0.000
67	A	73	VAL	0	-0.089	-0.029	30.704	0.011	0.011	0.000	0.000	0.000	0.000
68	A	74	GLN	0	-0.046	-0.045	33.803	0.011	0.011	0.000	0.000	0.000	0.000
69	A	75	GLU	-1	-0.926	-0.936	36.180	-0.103	-0.103	0.000	0.000	0.000	0.000
70	A	76	ASN	0	-0.064	-0.041	36.040	0.011	0.011	0.000	0.000	0.000	0.000
71	A	77	ASP	-1	-0.820	-0.903	30.792	-0.161	-0.161	0.000	0.000	0.000	0.000
72	A	78	SER	0	-0.062	-0.031	30.204	0.013	0.013	0.000	0.000	0.000	0.000
73	A	79	LYS	1	0.805	0.881	25.686	0.139	0.139	0.000	0.000	0.000	0.000
74	A	80	ASP	-1	-0.818	-0.911	22.107	-0.182	-0.182	0.000	0.000	0.000	0.000
75	A	81	GLY	0	0.025	0.040	23.695	-0.010	-0.010	0.000	0.000	0.000	0.000
76	A	82	PRO	0	0.068	0.043	26.141	0.014	0.014	0.000	0.000	0.000	0.000
77	A	83	SER	0	-0.010	-0.004	27.483	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	84	LEU	0	0.063	0.019	25.411	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	85	LYS	1	0.805	0.894	29.065	0.078	0.078	0.000	0.000	0.000	0.000
80	A	86	SER	0	0.009	-0.010	31.964	0.001	0.001	0.000	0.000	0.000	0.000
81	A	87	ILE	0	-0.004	0.003	26.385	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	88	TYR	0	-0.005	-0.006	30.606	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	89	TRP	0	-0.031	-0.029	32.431	0.000	0.000	0.000	0.000	0.000	0.000
84	A	90	GLY	0	0.038	0.029	34.119	0.003	0.003	0.000	0.000	0.000	0.000
85	A	91	LEU	0	0.010	-0.003	29.037	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	92	GLN	0	-0.145	-0.070	33.745	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	93	GLU	-1	-0.887	-0.955	36.876	-0.101	-0.101	0.000	0.000	0.000	0.000
88	A	94	ALA	0	-0.009	0.022	35.576	0.002	0.002	0.000	0.000	0.000	0.000
89	A	95	THR	0	-0.046	-0.051	37.698	0.002	0.002	0.000	0.000	0.000	0.000
90	A	96	ASP	-1	-0.779	-0.904	37.673	-0.142	-0.142	0.000	0.000	0.000	0.000
91	A	97	GLU	-1	-0.867	-0.926	37.447	-0.140	-0.140	0.000	0.000	0.000	0.000
92	A	98	GLN	0	0.018	0.025	34.885	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	99	ARG	1	0.811	0.906	33.315	0.130	0.130	0.000	0.000	0.000	0.000
94	A	100	THR	0	-0.039	-0.033	32.832	-0.014	-0.014	0.000	0.000	0.000	0.000
95	A	101	VAL	0	0.001	0.028	31.177	-0.014	-0.014	0.000	0.000	0.000	0.000
96	A	102	LEU	0	0.011	0.015	28.112	-0.019	-0.019	0.000	0.000	0.000	0.000
97	A	103	CYS	0	-0.054	-0.029	28.122	-0.022	-0.022	0.000	0.000	0.000	0.000
98	A	104	SER	0	-0.012	-0.022	28.743	-0.018	-0.018	0.000	0.000	0.000	0.000
99	A	105	TYR	0	0.042	0.033	25.556	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	106	VAL	0	0.037	0.031	23.717	-0.031	-0.031	0.000	0.000	0.000	0.000
101	A	107	GLU	-1	-0.816	-0.852	24.442	-0.323	-0.323	0.000	0.000	0.000	0.000
102	A	108	SER	0	-0.013	-0.029	25.632	-0.022	-0.022	0.000	0.000	0.000	0.000
103	A	109	MET	0	-0.008	0.001	20.652	-0.026	-0.026	0.000	0.000	0.000	0.000
104	A	110	THR	0	-0.017	-0.031	20.630	-0.041	-0.041	0.000	0.000	0.000	0.000
105	A	111	ARG	1	0.709	0.822	22.449	0.308	0.308	0.000	0.000	0.000	0.000
106	A	112	GLY	0	0.008	0.015	23.291	0.024	0.024	0.000	0.000	0.000	0.000
107	A	113	GLN	0	0.009	0.012	16.963	-0.049	-0.049	0.000	0.000	0.000	0.000
108	A	114	SER	0	-0.025	-0.029	20.061	-0.016	-0.016	0.000	0.000	0.000	0.000
109	A	115	GLU	-1	-0.971	-0.985	18.187	-0.452	-0.452	0.000	0.000	0.000	0.000
110	A	116	ASN	0	0.009	0.002	14.646	-0.028	-0.028	0.000	0.000	0.000	0.000
111	A	117	LEU	0	0.069	0.030	11.903	0.096	0.096	0.000	0.000	0.000	0.000
112	A	118	MET	0	0.015	0.005	16.025	0.098	0.098	0.000	0.000	0.000	0.000
113	A	119	TRP	0	-0.004	0.009	17.864	0.069	0.069	0.000	0.000	0.000	0.000
114	A	120	ASP	-1	-0.824	-0.929	19.203	-0.285	-0.285	0.000	0.000	0.000	0.000
115	A	121	ILE	0	-0.026	0.005	15.340	0.054	0.054	0.000	0.000	0.000	0.000
116	A	122	LEU	0	-0.019	-0.014	19.984	0.051	0.051	0.000	0.000	0.000	0.000
117	A	123	ARG	1	0.779	0.884	23.079	0.320	0.320	0.000	0.000	0.000	0.000
118	A	124	ASN	0	-0.008	0.015	23.631	0.031	0.031	0.000	0.000	0.000	0.000
119	A	125	GLY	0	0.057	0.008	25.468	0.000	0.000	0.000	0.000	0.000	0.000
120	A	126	ILE	0	-0.015	0.005	27.441	0.010	0.010	0.000	0.000	0.000	0.000
121	A	127	ILE	0	-0.032	-0.020	30.150	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	128	SER	0	0.017	0.000	29.798	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	129	SER	0	0.037	0.024	31.905	0.010	0.010	0.000	0.000	0.000	0.000
124	A	130	SER	0	-0.004	-0.003	30.898	0.012	0.012	0.000	0.000	0.000	0.000
125	A	131	LYS	1	0.896	0.946	29.421	0.182	0.182	0.000	0.000	0.000	0.000
126	A	132	LEU	0	0.057	0.063	34.612	0.008	0.008	0.000	0.000	0.000	0.000
127	A	133	LEU	0	0.013	0.005	37.425	0.006	0.006	0.000	0.000	0.000	0.000
128	A	134	SER	0	-0.069	-0.053	35.768	0.005	0.005	0.000	0.000	0.000	0.000
129	A	135	THR	0	0.025	0.000	35.601	0.004	0.004	0.000	0.000	0.000	0.000
130	A	136	ILE	0	-0.031	-0.012	37.648	0.005	0.005	0.000	0.000	0.000	0.000
131	A	137	LYS	1	0.828	0.914	41.312	0.089	0.089	0.000	0.000	0.000	0.000
132	A	138	ASN	0	0.004	-0.004	38.463	0.009	0.009	0.000	0.000	0.000	0.000
133	A	139	GLY	0	0.041	0.037	38.645	0.002	0.002	0.000	0.000	0.000	0.000
134	A	140	PRO	0	0.047	0.016	34.385	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	141	THR	0	0.068	0.051	32.421	-0.009	-0.009	0.000	0.000	0.000	0.000
136	A	142	LYS	1	0.835	0.913	30.499	0.091	0.091	0.000	0.000	0.000	0.000
137	A	143	VAL	0	-0.052	-0.005	29.973	-0.011	-0.011	0.000	0.000	0.000	0.000
138	A	144	PHE	0	0.014	0.021	27.671	-0.017	-0.017	0.000	0.000	0.000	0.000
139	A	145	GLU	-1	-0.850	-0.931	26.139	-0.137	-0.137	0.000	0.000	0.000	0.000
140	A	146	PRO	0	-0.004	0.007	21.739	-0.008	-0.008	0.000	0.000	0.000	0.000
141	A	147	ALA	0	-0.022	-0.006	21.488	0.019	0.019	0.000	0.000	0.000	0.000
142	A	155	PHE	0	0.029	-0.006	25.938	0.012	0.012	0.000	0.000	0.000	0.000
143	A	156	GLY	0	0.060	0.034	28.865	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	157	GLY	0	0.013	-0.002	31.909	0.012	0.012	0.000	0.000	0.000	0.000
145	A	158	PRO	0	-0.033	-0.019	34.492	-0.007	-0.007	0.000	0.000	0.000	0.000
146	A	159	VAL	0	0.027	0.012	29.732	0.000	0.000	0.000	0.000	0.000	0.000
147	A	160	ALA	0	0.061	0.034	30.863	-0.009	-0.009	0.000	0.000	0.000	0.000
148	A	161	PHE	0	-0.021	-0.007	31.956	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	162	GLY	0	0.003	-0.011	34.632	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	163	LEU	0	0.032	0.011	27.818	0.003	0.003	0.000	0.000	0.000	0.000
151	A	164	ARG	1	0.829	0.900	30.837	0.125	0.125	0.000	0.000	0.000	0.000
152	A	165	CYS	0	-0.056	-0.026	33.197	0.003	0.003	0.000	0.000	0.000	0.000
153	A	166	GLU	-1	-0.826	-0.920	31.701	-0.202	-0.202	0.000	0.000	0.000	0.000
154	A	167	ASP	-1	-0.725	-0.853	32.614	-0.202	-0.202	0.000	0.000	0.000	0.000
155	A	168	THR	0	0.039	0.030	35.324	0.007	0.007	0.000	0.000	0.000	0.000
156	A	169	VAL	0	-0.049	-0.034	38.451	0.008	0.008	0.000	0.000	0.000	0.000
157	A	170	LYS	1	0.816	0.906	32.696	0.214	0.214	0.000	0.000	0.000	0.000
158	A	171	ASP	-1	-0.755	-0.836	37.491	-0.158	-0.158	0.000	0.000	0.000	0.000
159	A	172	ILE	0	-0.037	-0.013	40.095	0.007	0.007	0.000	0.000	0.000	0.000
160	A	173	VAL	0	-0.021	-0.022	41.654	0.006	0.006	0.000	0.000	0.000	0.000
161	A	174	CYS	0	0.005	-0.006	39.860	0.001	0.001	0.000	0.000	0.000	0.000
162	A	175	LYS	1	0.842	0.920	42.520	0.121	0.121	0.000	0.000	0.000	0.000
163	A	176	LEU	0	-0.080	-0.042	44.554	0.007	0.007	0.000	0.000	0.000	0.000
164	A	177	ILE	0	-0.103	-0.047	46.342	0.005	0.005	0.000	0.000	0.000	0.000
165	A	178	CYS	0	-0.078	-0.027	44.951	0.003	0.003	0.000	0.000	0.000	0.000
166	A	179	GLY	0	0.001	0.015	47.102	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	180	ASP	-1	-0.826	-0.921	43.372	-0.123	-0.123	0.000	0.000	0.000	0.000
168	A	181	ALA	0	-0.046	-0.006	44.196	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	182	SER	0	-0.009	-0.010	40.553	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	183	ALA	0	0.019	-0.010	38.933	0.004	0.004	0.000	0.000	0.000	0.000
171	A	184	ASN	0	-0.014	-0.002	32.454	0.006	0.006	0.000	0.000	0.000	0.000
172	A	185	ARG	1	0.777	0.817	32.895	0.192	0.192	0.000	0.000	0.000	0.000
173	A	186	GLN	0	-0.014	-0.002	26.584	-0.027	-0.027	0.000	0.000	0.000	0.000
174	A	187	PHE	0	0.011	-0.001	28.788	0.013	0.013	0.000	0.000	0.000	0.000
175	A	188	GLY	0	0.075	0.046	25.887	-0.011	-0.011	0.000	0.000	0.000	0.000
176	A	189	PHE	0	-0.058	-0.029	25.382	0.036	0.036	0.000	0.000	0.000	0.000
177	A	190	MET	0	-0.013	-0.003	27.194	0.001	0.001	0.000	0.000	0.000	0.000
178	A	191	ILE	0	0.048	0.014	26.389	0.019	0.019	0.000	0.000	0.000	0.000
179	A	192	SER	0	-0.058	-0.060	30.834	0.004	0.004	0.000	0.000	0.000	0.000
180	A	193	PRO	0	0.023	0.000	34.153	0.002	0.002	0.000	0.000	0.000	0.000
181	A	194	THR	0	0.032	0.015	35.158	0.002	0.002	0.000	0.000	0.000	0.000
182	A	195	ASP	-1	-0.810	-0.886	36.031	-0.145	-0.145	0.000	0.000	0.000	0.000
183	A	196	GLY	0	0.047	0.030	32.382	0.001	0.001	0.000	0.000	0.000	0.000
184	A	197	ILE	0	-0.036	-0.013	31.686	-0.007	-0.007	0.000	0.000	0.000	0.000
185	A	198	PHE	0	-0.026	-0.012	33.144	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	199	GLY	0	0.044	0.017	30.943	-0.009	-0.009	0.000	0.000	0.000	0.000
187	A	200	VAL	0	-0.056	-0.031	31.490	0.012	0.012	0.000	0.000	0.000	0.000
188	A	201	SER	0	0.031	0.016	29.110	-0.014	-0.014	0.000	0.000	0.000	0.000
189	A	202	LEU	0	-0.014	-0.010	31.367	0.020	0.020	0.000	0.000	0.000	0.000
190	A	203	ASP	-1	-0.783	-0.868	32.572	-0.187	-0.187	0.000	0.000	0.000	0.000
191	A	204	LEU	0	-0.032	-0.032	34.367	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	205	CYS	0	-0.050	-0.002	36.697	0.010	0.010	0.000	0.000	0.000	0.000
193	A	206	VAL	0	0.026	0.005	38.705	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	207	ASN	0	0.011	0.006	41.557	0.006	0.006	0.000	0.000	0.000	0.000
195	A	208	VAL	0	-0.009	0.023	37.080	0.003	0.003	0.000	0.000	0.000	0.000
196	A	209	GLU	-1	-0.872	-0.934	39.331	-0.138	-0.138	0.000	0.000	0.000	0.000
197	A	210	SER	0	-0.040	-0.035	34.559	-0.013	-0.013	0.000	0.000	0.000	0.000
198	A	211	GLN	0	-0.020	-0.006	35.005	0.010	0.010	0.000	0.000	0.000	0.000
199	A	212	GLY	0	0.031	0.024	32.677	-0.007	-0.007	0.000	0.000	0.000	0.000
200	A	213	ASP	-1	-0.881	-0.936	27.415	-0.318	-0.318	0.000	0.000	0.000	0.000
201	A	214	PHE	0	-0.010	0.015	28.908	-0.010	-0.010	0.000	0.000	0.000	0.000
202	A	215	ILE	0	0.003	0.004	31.074	0.014	0.014	0.000	0.000	0.000	0.000
203	A	216	LEU	0	-0.013	-0.004	34.013	0.002	0.002	0.000	0.000	0.000	0.000
204	A	217	PHE	0	0.036	0.001	34.836	0.007	0.007	0.000	0.000	0.000	0.000
205	A	218	THR	0	0.035	0.015	39.743	0.006	0.006	0.000	0.000	0.000	0.000
206	A	219	ASP	-1	-0.797	-0.899	43.526	-0.107	-0.107	0.000	0.000	0.000	0.000
207	A	220	ARG	1	0.845	0.906	45.869	0.119	0.119	0.000	0.000	0.000	0.000
208	A	221	SER	0	-0.019	-0.003	41.687	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	222	CYS	0	-0.097	-0.050	43.016	0.007	0.007	0.000	0.000	0.000	0.000
210	A	223	ILE	0	0.091	0.044	38.989	-0.005	-0.005	0.000	0.000	0.000	0.000
211	A	224	TYR	0	-0.043	-0.044	39.773	0.013	0.013	0.000	0.000	0.000	0.000
212	A	225	GLU	-1	-0.759	-0.854	36.477	-0.168	-0.168	0.000	0.000	0.000	0.000
213	A	226	ILE	0	-0.047	-0.035	37.041	0.012	0.012	0.000	0.000	0.000	0.000
214	A	227	LYS	1	0.834	0.926	36.646	0.149	0.149	0.000	0.000	0.000	0.000
215	A	228	CYS	0	0.000	0.018	37.773	0.009	0.009	0.000	0.000	0.000	0.000
216	A	229	ARG	1	0.810	0.882	40.079	0.098	0.098	0.000	0.000	0.000	0.000
217	A	230	PHE	0	0.063	0.025	39.122	0.005	0.005	0.000	0.000	0.000	0.000
218	A	231	LYS	1	0.746	0.869	41.771	0.083	0.083	0.000	0.000	0.000	0.000
219	A	232	TYR	0	-0.018	-0.036	44.826	0.003	0.003	0.000	0.000	0.000	0.000
220	A	233	LEU	0	-0.023	0.010	41.002	0.002	0.002	0.000	0.000	0.000	0.000
221	A	234	PHE	0	-0.004	0.001	45.094	0.003	0.003	0.000	0.000	0.000	0.000
222	A	235	SER	0	0.007	-0.025	46.934	-0.005	-0.005	0.000	0.000	0.000	0.000
223	A	236	LYS	1	0.802	0.890	49.132	0.068	0.068	0.000	0.000	0.000	0.000
224	A	237	SER	0	-0.010	-0.008	52.042	0.000	0.000	0.000	0.000	0.000	0.000
225	A	238	GLU	-1	-0.897	-0.953	53.843	-0.039	-0.039	0.000	0.000	0.000	0.000
226	A	239	PHE	0	0.006	-0.008	54.916	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	240	ASP	-1	-0.773	-0.849	50.393	-0.063	-0.063	0.000	0.000	0.000	0.000
228	A	241	PRO	0	0.005	-0.011	52.149	0.001	0.001	0.000	0.000	0.000	0.000
229	A	242	ILE	0	-0.003	0.001	49.581	0.000	0.000	0.000	0.000	0.000	0.000
230	A	243	TYR	0	0.027	0.035	53.112	0.000	0.000	0.000	0.000	0.000	0.000
231	A	244	PRO	0	0.046	0.020	54.403	0.000	0.000	0.000	0.000	0.000	0.000
232	A	245	SER	0	-0.068	-0.041	55.161	0.001	0.001	0.000	0.000	0.000	0.000
233	A	246	TYR	0	0.052	0.015	52.444	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	247	THR	0	-0.007	-0.016	55.062	0.000	0.000	0.000	0.000	0.000	0.000
235	A	248	ALA	0	-0.069	-0.035	57.668	0.001	0.001	0.000	0.000	0.000	0.000
236	A	249	LEU	0	-0.016	-0.019	54.109	0.001	0.001	0.000	0.000	0.000	0.000
237	A	250	TYR	0	-0.021	-0.028	54.190	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	251	LYS	1	0.977	0.992	57.395	0.050	0.050	0.000	0.000	0.000	0.000
239	A	252	ARG	1	0.901	0.964	61.028	0.048	0.048	0.000	0.000	0.000	0.000
240	A	253	PRO	0	0.091	0.080	58.273	0.001	0.001	0.000	0.000	0.000	0.000
241	A	254	CYS	0	-0.033	-0.011	59.842	0.001	0.001	0.000	0.000	0.000	0.000
242	A	255	LYS	1	0.917	0.932	59.299	0.054	0.054	0.000	0.000	0.000	0.000
243	A	256	ARG	1	0.916	0.956	59.775	0.047	0.047	0.000	0.000	0.000	0.000
244	A	257	SER	0	-0.019	-0.026	59.939	0.001	0.001	0.000	0.000	0.000	0.000
245	A	258	PHE	0	0.060	0.032	51.531	0.000	0.000	0.000	0.000	0.000	0.000
246	A	259	ILE	0	-0.003	0.011	56.025	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	260	ARG	1	0.893	0.948	57.465	0.049	0.049	0.000	0.000	0.000	0.000
248	A	261	PHE	0	0.002	0.006	49.772	0.001	0.001	0.000	0.000	0.000	0.000
249	A	262	ILE	0	0.008	0.023	51.167	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	263	ASN	0	-0.025	-0.027	52.994	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	264	SER	0	-0.050	-0.015	54.011	0.002	0.002	0.000	0.000	0.000	0.000
252	A	265	ILE	0	0.005	0.007	48.708	0.001	0.001	0.000	0.000	0.000	0.000
253	A	266	ALA	0	0.015	0.002	51.177	0.001	0.001	0.000	0.000	0.000	0.000
254	A	267	ARG	1	0.929	0.958	47.009	0.068	0.068	0.000	0.000	0.000	0.000
255	A	268	PRO	0	0.068	0.040	49.231	-0.004	-0.004	0.000	0.000	0.000	0.000
256	A	269	THR	0	-0.051	-0.013	47.324	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	270	VAL	0	0.013	0.028	49.177	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	271	GLU	-1	-0.792	-0.845	52.164	-0.060	-0.060	0.000	0.000	0.000	0.000
259	A	272	TYR	0	-0.042	-0.056	54.785	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	273	VAL	0	0.000	-0.008	55.430	0.001	0.001	0.000	0.000	0.000	0.000
261	A	274	PRO	0	0.019	0.011	58.578	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	275	ASP	-1	-0.738	-0.861	61.094	-0.053	-0.053	0.000	0.000	0.000	0.000
263	A	276	GLY	0	-0.006	-0.007	61.458	0.002	0.002	0.000	0.000	0.000	0.000
264	A	277	ARG	1	0.826	0.924	60.201	0.047	0.047	0.000	0.000	0.000	0.000
265	A	278	LEU	0	0.003	0.005	54.012	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	279	PRO	0	0.019	0.025	52.397	0.002	0.002	0.000	0.000	0.000	0.000
267	A	280	SER	0	-0.022	-0.051	51.472	0.000	0.000	0.000	0.000	0.000	0.000
268	A	281	GLU	-1	-0.779	-0.886	45.455	-0.079	-0.079	0.000	0.000	0.000	0.000
269	A	282	GLY	0	-0.045	-0.015	46.308	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	283	ASP	-1	-0.788	-0.903	44.678	-0.087	-0.087	0.000	0.000	0.000	0.000
271	A	284	TYR	0	0.011	-0.009	42.906	0.003	0.003	0.000	0.000	0.000	0.000
272	A	285	LEU	0	-0.001	0.007	46.400	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	286	LEU	0	-0.037	-0.009	49.685	0.003	0.003	0.000	0.000	0.000	0.000
274	A	287	THR	0	0.028	-0.014	53.286	0.000	0.000	0.000	0.000	0.000	0.000
275	A	288	GLN	0	0.025	0.021	56.801	0.001	0.001	0.000	0.000	0.000	0.000
276	A	289	ASP	-1	-0.765	-0.858	60.047	-0.053	-0.053	0.000	0.000	0.000	0.000
277	A	290	GLU	-1	-0.755	-0.858	61.844	-0.046	-0.046	0.000	0.000	0.000	0.000
278	A	291	ALA	0	-0.076	-0.028	62.923	0.001	0.001	0.000	0.000	0.000	0.000
279	A	292	TRP	0	0.020	-0.019	55.187	0.000	0.000	0.000	0.000	0.000	0.000
280	A	293	ASN	0	-0.053	-0.017	60.387	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	294	LEU	0	-0.018	-0.017	59.586	0.001	0.001	0.000	0.000	0.000	0.000
282	A	295	LYS	1	0.917	0.969	59.091	0.047	0.047	0.000	0.000	0.000	0.000
283	A	296	ASP	-1	-0.871	-0.917	59.945	-0.049	-0.049	0.000	0.000	0.000	0.000
284	A	297	VAL	0	0.022	0.003	62.642	0.000	0.000	0.000	0.000	0.000	0.000
285	A	298	ARG	1	0.805	0.893	55.396	0.053	0.053	0.000	0.000	0.000	0.000
286	A	299	LYS	1	0.971	0.977	56.951	0.046	0.046	0.000	0.000	0.000	0.000
287	A	300	ARG	1	0.914	0.956	60.016	0.042	0.042	0.000	0.000	0.000	0.000
288	A	301	LYN	0	0.026	0.020	56.589	0.000	0.000	0.000	0.000	0.000	0.000
289	A	302	LEU	0	-0.025	-0.022	58.929	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	303	GLY	0	0.056	0.033	58.447	0.002	0.002	0.000	0.000	0.000	0.000
291	A	304	PRO	0	-0.012	-0.001	58.888	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	305	GLY	0	0.054	0.024	55.485	0.000	0.000	0.000	0.000	0.000	0.000
293	A	306	HIS	0	-0.059	-0.035	53.746	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	307	ASP	-1	-0.847	-0.918	54.731	-0.058	-0.058	0.000	0.000	0.000	0.000
295	A	308	LEU	0	0.037	0.035	47.903	0.000	0.000	0.000	0.000	0.000	0.000
296	A	309	VAL	0	0.024	0.002	49.973	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	310	ALA	0	-0.031	-0.014	52.469	0.000	0.000	0.000	0.000	0.000	0.000
298	A	311	ASP	-1	-0.795	-0.884	53.731	-0.068	-0.068	0.000	0.000	0.000	0.000
299	A	312	SER	0	-0.045	-0.029	50.633	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	313	LEU	0	-0.026	-0.024	52.580	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	314	ALA	0	-0.058	-0.026	54.966	0.001	0.001	0.000	0.000	0.000	0.000
302	A	315	ALA	0	0.008	0.012	53.493	0.001	0.001	0.000	0.000	0.000	0.000
303	A	316	ASN	0	-0.053	-0.047	50.755	-0.004	-0.004	0.000	0.000	0.000	0.000
304	A	317	ARG	1	0.808	0.883	54.087	0.056	0.056	0.000	0.000	0.000	0.000
305	A	318	GLY	0	0.012	0.005	57.107	0.001	0.001	0.000	0.000	0.000	0.000
306	A	319	VAL	0	-0.024	-0.002	52.454	0.000	0.000	0.000	0.000	0.000	0.000
307	A	320	GLU	-1	-0.955	-0.979	55.823	-0.069	-0.069	0.000	0.000	0.000	0.000
308	A	321	SER	0	-0.034	-0.030	51.519	-0.003	-0.003	0.000	0.000	0.000	0.000
309	A	322	MET	0	-0.052	-0.019	51.847	0.004	0.004	0.000	0.000	0.000	0.000
310	A	323	LEU	0	-0.006	0.009	51.269	-0.004	-0.004	0.000	0.000	0.000	0.000
311	A	324	TYR	0	0.051	0.024	49.870	0.004	0.004	0.000	0.000	0.000	0.000
312	A	325	VAL	0	-0.023	-0.020	50.706	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	326	MET	0	0.019	0.019	47.307	0.001	0.001	0.000	0.000	0.000	0.000
314	A	327	THR	0	0.011	-0.011	51.055	0.003	0.003	0.000	0.000	0.000	0.000
315	A	328	ASP	-1	-0.724	-0.819	50.817	-0.073	-0.073	0.000	0.000	0.000	0.000
316	A	329	PRO	0	0.033	0.032	47.452	0.003	0.003	0.000	0.000	0.000	0.000
317	A	330	SER	0	0.013	-0.020	50.424	0.002	0.002	0.000	0.000	0.000	0.000
318	A	331	GLU	-1	-0.949	-0.945	52.550	-0.057	-0.057	0.000	0.000	0.000	0.000
319	A	332	ASN	0	-0.061	-0.035	52.884	0.002	0.002	0.000	0.000	0.000	0.000
320	A	333	ALA	0	0.002	0.001	52.642	-0.003	-0.003	0.000	0.000	0.000	0.000
321	A	334	GLY	0	0.059	0.022	48.525	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	335	ARG	1	0.813	0.910	47.619	0.081	0.081	0.000	0.000	0.000	0.000
323	A	336	ILE	0	0.013	0.014	44.869	0.003	0.003	0.000	0.000	0.000	0.000
324	A	337	GLY	0	0.071	0.030	47.386	-0.005	-0.005	0.000	0.000	0.000	0.000
325	A	338	ILE	0	-0.020	-0.016	49.275	0.003	0.003	0.000	0.000	0.000	0.000
326	A	339	LYS	1	0.779	0.889	51.844	0.067	0.067	0.000	0.000	0.000	0.000
327	A	340	ASP	-1	-0.837	-0.907	54.708	-0.063	-0.063	0.000	0.000	0.000	0.000
328	A	341	ARG	1	0.951	0.959	54.004	0.075	0.075	0.000	0.000	0.000	0.000
329	A	342	VAL	0	-0.032	-0.012	55.742	0.003	0.003	0.000	0.000	0.000	0.000
330	A	343	PRO	0	0.040	0.016	56.220	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	344	VAL	0	-0.066	-0.035	54.517	0.003	0.003	0.000	0.000	0.000	0.000
332	A	345	ASN	0	-0.015	0.001	56.156	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	346	ILE	0	-0.030	0.004	52.221	0.002	0.002	0.000	0.000	0.000	0.000
334	A	347	PHE	0	0.079	0.063	51.717	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	348	ILE	0	0.061	0.030	44.946	0.001	0.001	0.000	0.000	0.000	0.000
336	A	349	ASN	0	0.004	-0.011	47.700	0.005	0.005	0.000	0.000	0.000	0.000
337	A	350	PRO	0	0.031	0.005	47.236	-0.003	-0.003	0.000	0.000	0.000	0.000
338	A	351	ARG	1	0.814	0.900	47.661	0.067	0.067	0.000	0.000	0.000	0.000
339	A	352	HIS	0	-0.014	0.004	41.217	-0.003	-0.003	0.000	0.000	0.000	0.000
340	A	353	ASN	0	-0.010	-0.019	36.848	0.003	0.003	0.000	0.000	0.000	0.000
341	A	354	TYR	0	0.003	-0.017	37.925	-0.003	-0.003	0.000	0.000	0.000	0.000
342	A	355	PHE	0	0.022	0.026	41.234	-0.003	-0.003	0.000	0.000	0.000	0.000
343	A	356	TYR	0	0.004	-0.016	40.862	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	357	GLN	0	-0.030	-0.026	36.562	0.000	0.000	0.000	0.000	0.000	0.000
345	A	358	VAL	0	0.041	0.011	38.318	-0.005	-0.005	0.000	0.000	0.000	0.000
346	A	359	LEU	0	-0.015	-0.001	40.600	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	360	LEU	0	-0.019	-0.005	35.453	0.001	0.001	0.000	0.000	0.000	0.000
348	A	361	GLN	0	-0.047	-0.047	35.045	0.005	0.005	0.000	0.000	0.000	0.000
349	A	362	TYR	0	-0.007	-0.008	38.347	-0.002	-0.002	0.000	0.000	0.000	0.000
350	A	363	LYS	1	0.785	0.887	39.252	0.139	0.139	0.000	0.000	0.000	0.000
351	A	364	ILE	0	0.016	0.011	34.480	0.001	0.001	0.000	0.000	0.000	0.000
352	A	365	VAL	0	-0.007	-0.003	36.709	-0.002	-0.002	0.000	0.000	0.000	0.000
353	A	366	GLY	0	0.025	0.000	38.661	0.002	0.002	0.000	0.000	0.000	0.000
354	A	367	ASP	-1	-0.844	-0.904	38.512	-0.139	-0.139	0.000	0.000	0.000	0.000
355	A	368	TYR	0	0.006	-0.016	32.608	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	369	VAL	0	-0.023	0.020	38.678	0.001	0.001	0.000	0.000	0.000	0.000
357	A	370	ARG	1	0.829	0.892	42.019	0.119	0.119	0.000	0.000	0.000	0.000
358	A	371	HIS	0	-0.022	-0.008	39.640	0.005	0.005	0.000	0.000	0.000	0.000
359	A	372	SER	0	0.001	-0.025	38.929	-0.008	-0.008	0.000	0.000	0.000	0.000
360	A	373	GLY	0	-0.002	0.013	40.754	0.001	0.001	0.000	0.000	0.000	0.000
361	A	374	GLY	0	0.047	0.037	43.429	0.003	0.003	0.000	0.000	0.000	0.000
362	A	375	GLY	0	0.002	-0.007	44.601	0.004	0.004	0.000	0.000	0.000	0.000
363	A	376	LYS	1	0.796	0.880	47.645	0.113	0.113	0.000	0.000	0.000	0.000
364	A	377	PRO	0	0.031	0.014	51.367	0.001	0.001	0.000	0.000	0.000	0.000
365	A	378	GLY	0	-0.008	-0.008	54.028	0.002	0.002	0.000	0.000	0.000	0.000
366	A	379	ARG	1	0.802	0.902	51.490	0.094	0.094	0.000	0.000	0.000	0.000
367	A	380	ASP	-1	-0.754	-0.828	49.376	-0.103	-0.103	0.000	0.000	0.000	0.000
368	A	381	CYS	0	-0.094	-0.049	46.755	0.000	0.000	0.000	0.000	0.000	0.000
369	A	382	SER	0	0.021	-0.006	45.451	-0.007	-0.007	0.000	0.000	0.000	0.000
370	A	383	PRO	0	0.001	0.028	41.697	0.004	0.004	0.000	0.000	0.000	0.000
371	A	384	ARG	1	0.951	0.961	44.716	0.099	0.099	0.000	0.000	0.000	0.000
372	A	385	VAL	0	0.041	0.021	42.351	-0.006	-0.006	0.000	0.000	0.000	0.000
373	A	386	ASN	0	-0.044	-0.029	43.595	0.012	0.012	0.000	0.000	0.000	0.000
374	A	387	ILE	0	0.007	0.015	42.272	-0.006	-0.006	0.000	0.000	0.000	0.000
375	A	388	VAL	0	0.001	-0.001	41.996	0.006	0.006	0.000	0.000	0.000	0.000
376	A	389	THR	0	-0.017	0.010	42.404	-0.004	-0.004	0.000	0.000	0.000	0.000
377	A	390	ALA	0	0.017	0.018	42.197	0.005	0.005	0.000	0.000	0.000	0.000
378	A	391	PHE	0	-0.028	-0.021	43.876	0.000	0.000	0.000	0.000	0.000	0.000
379	A	392	PHE	0	0.052	0.015	40.330	0.000	0.000	0.000	0.000	0.000	0.000
380	A	393	ARG	1	0.717	0.821	44.677	0.080	0.080	0.000	0.000	0.000	0.000
381	A	394	LYS	1	0.908	0.943	42.940	0.071	0.071	0.000	0.000	0.000	0.000
382	A	395	ARG	1	0.833	0.907	40.131	0.113	0.113	0.000	0.000	0.000	0.000
383	A	396	SER	0	-0.036	-0.024	44.691	0.003	0.003	0.000	0.000	0.000	0.000
384	A	397	PRO	0	0.017	-0.017	47.857	-0.002	-0.002	0.000	0.000	0.000	0.000
385	A	398	LEU	0	-0.002	0.008	49.287	0.001	0.001	0.000	0.000	0.000	0.000
386	A	399	ASP	-1	-0.757	-0.831	47.025	-0.075	-0.075	0.000	0.000	0.000	0.000
387	A	400	PRO	0	0.010	0.001	47.443	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	401	ALA	0	0.020	0.007	43.640	-0.004	-0.004	0.000	0.000	0.000	0.000
389	A	402	THR	0	-0.050	-0.019	42.379	-0.006	-0.006	0.000	0.000	0.000	0.000
390	A	403	CYS	0	-0.008	0.004	43.215	0.006	0.006	0.000	0.000	0.000	0.000
391	A	404	THR	0	-0.007	-0.001	43.293	-0.004	-0.004	0.000	0.000	0.000	0.000
392	A	405	LEU	0	0.017	0.020	40.515	0.005	0.005	0.000	0.000	0.000	0.000
393	A	406	GLY	0	0.025	0.000	44.658	-0.002	-0.002	0.000	0.000	0.000	0.000
394	A	407	SER	0	-0.047	-0.050	47.973	0.003	0.003	0.000	0.000	0.000	0.000
395	A	408	ASP	-1	-0.873	-0.924	45.465	-0.105	-0.105	0.000	0.000	0.000	0.000
396	A	409	LEU	0	0.055	0.051	38.712	-0.002	-0.002	0.000	0.000	0.000	0.000
397	A	410	LEU	0	-0.009	-0.012	39.445	0.004	0.004	0.000	0.000	0.000	0.000
398	A	411	LEU	0	-0.031	-0.011	39.315	-0.006	-0.006	0.000	0.000	0.000	0.000
399	A	412	ASP	-1	-0.720	-0.849	34.429	-0.151	-0.151	0.000	0.000	0.000	0.000
400	A	413	ALA	0	-0.008	-0.003	35.977	0.009	0.009	0.000	0.000	0.000	0.000
401	A	414	SER	0	-0.124	-0.074	34.373	0.006	0.006	0.000	0.000	0.000	0.000
402	A	415	VAL	0	-0.001	0.005	35.307	0.006	0.006	0.000	0.000	0.000	0.000
403	A	416	GLU	-1	-0.812	-0.876	37.561	-0.109	-0.109	0.000	0.000	0.000	0.000
404	A	417	ILE	0	0.025	0.015	40.943	-0.003	-0.003	0.000	0.000	0.000	0.000
405	A	418	PRO	0	-0.003	0.009	42.468	0.003	0.003	0.000	0.000	0.000	0.000
406	A	419	VAL	0	-0.040	-0.024	44.621	0.004	0.004	0.000	0.000	0.000	0.000
407	A	420	ALA	0	-0.016	-0.019	47.467	0.004	0.004	0.000	0.000	0.000	0.000
408	A	421	VAL	0	0.025	0.005	44.864	-0.004	-0.004	0.000	0.000	0.000	0.000
409	A	422	LEU	0	-0.024	0.004	47.427	0.004	0.004	0.000	0.000	0.000	0.000
410	A	423	VAL	0	0.013	0.008	46.488	-0.005	-0.005	0.000	0.000	0.000	0.000
411	A	424	THR	0	0.014	-0.015	47.322	0.005	0.005	0.000	0.000	0.000	0.000
412	A	425	PRO	0	0.017	0.019	47.414	-0.005	-0.005	0.000	0.000	0.000	0.000
413	A	426	VAL	0	-0.036	-0.021	45.848	0.003	0.003	0.000	0.000	0.000	0.000
414	A	427	VAL	0	-0.008	0.007	48.487	-0.002	-0.002	0.000	0.000	0.000	0.000
415	A	428	LEU	0	0.012	0.006	44.709	0.001	0.001	0.000	0.000	0.000	0.000
416	A	429	PRO	0	0.020	0.017	48.853	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	430	ASP	-1	-0.769	-0.864	49.333	-0.089	-0.089	0.000	0.000	0.000	0.000
418	A	431	SER	0	0.034	0.005	49.583	-0.003	-0.003	0.000	0.000	0.000	0.000
419	A	432	VAL	0	-0.014	-0.007	47.714	0.000	0.000	0.000	0.000	0.000	0.000
420	A	433	ILE	0	-0.008	0.015	44.227	-0.003	-0.003	0.000	0.000	0.000	0.000
421	A	434	ARG	1	0.898	0.913	45.385	0.086	0.086	0.000	0.000	0.000	0.000
422	A	435	LYS	1	0.890	0.943	46.398	0.069	0.069	0.000	0.000	0.000	0.000
423	A	436	THR	0	-0.041	-0.026	42.537	0.001	0.001	0.000	0.000	0.000	0.000
424	A	437	LEU	0	-0.009	-0.007	39.984	-0.002	-0.002	0.000	0.000	0.000	0.000
425	A	438	SER	0	0.046	0.003	41.809	-0.004	-0.004	0.000	0.000	0.000	0.000
426	A	439	THR	0	-0.078	-0.047	43.646	0.001	0.001	0.000	0.000	0.000	0.000
427	A	440	ALA	0	-0.030	-0.011	38.970	0.001	0.001	0.000	0.000	0.000	0.000
428	A	441	ALA	0	0.041	0.016	38.631	-0.003	-0.003	0.000	0.000	0.000	0.000
429	A	442	GLY	0	0.029	0.017	39.448	0.000	0.000	0.000	0.000	0.000	0.000
430	A	443	SER	0	-0.056	-0.032	39.655	0.003	0.003	0.000	0.000	0.000	0.000
431	A	444	TRP	0	-0.025	-0.033	31.761	0.006	0.006	0.000	0.000	0.000	0.000
432	A	445	LYS	1	0.784	0.883	36.197	0.090	0.090	0.000	0.000	0.000	0.000
433	A	446	ALA	0	0.024	0.015	38.234	0.003	0.003	0.000	0.000	0.000	0.000
434	A	447	TYR	0	-0.055	-0.031	30.774	0.005	0.005	0.000	0.000	0.000	0.000
435	A	448	ALA	0	0.041	0.025	33.963	0.003	0.003	0.000	0.000	0.000	0.000
436	A	449	ASP	-1	-0.798	-0.904	34.973	-0.081	-0.081	0.000	0.000	0.000	0.000
437	A	450	ASN	0	-0.129	-0.059	36.971	0.009	0.009	0.000	0.000	0.000	0.000
438	A	451	THR	0	-0.053	-0.019	30.743	0.004	0.004	0.000	0.000	0.000	0.000
439	A	452	PHE	0	-0.017	-0.020	27.962	-0.005	-0.005	0.000	0.000	0.000	0.000
440	A	453	ASP	-1	-0.890	-0.936	32.663	-0.067	-0.067	0.000	0.000	0.000	0.000
441	A	454	THR	0	-0.034	-0.054	30.478	0.002	0.002	0.000	0.000	0.000	0.000
442	A	455	ALA	0	-0.037	-0.008	33.510	-0.006	-0.006	0.000	0.000	0.000	0.000
443	A	456	PRO	0	0.023	0.015	32.069	0.004	0.004	0.000	0.000	0.000	0.000
444	A	457	TRP	0	-0.029	-0.014	35.327	0.003	0.003	0.000	0.000	0.000	0.000
445	A	458	VAL	0	-0.013	0.001	38.261	-0.006	-0.006	0.000	0.000	0.000	0.000
446	A	459	PRO	0	0.066	0.039	38.386	0.006	0.006	0.000	0.000	0.000	0.000
447	A	460	SER	0	0.055	0.001	41.332	0.000	0.000	0.000	0.000	0.000	0.000
448	A	461	GLY	0	-0.027	-0.005	44.183	0.003	0.003	0.000	0.000	0.000	0.000
449	A	462	LEU	0	-0.041	-0.020	39.426	-0.002	-0.002	0.000	0.000	0.000	0.000
450	A	463	PHE	0	0.008	0.009	43.650	0.002	0.002	0.000	0.000	0.000	0.000
451	A	464	ALA	0	-0.023	-0.015	46.255	-0.002	-0.002	0.000	0.000	0.000	0.000
452	A	465	ASP	-1	-0.829	-0.894	48.483	-0.062	-0.062	0.000	0.000	0.000	0.000
453	A	466	ASP	-1	-1.036	-1.006	52.113	-0.064	-0.064	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:LEU)