FMO DATABASE

FMODB ID: K9YL3

Calculation Name: 5J77-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5J77

Chain ID: A

ChEMBL ID:

UniProt ID: Q9HK01

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
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	492
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9481299.537159
FMO2-HF: Nuclear repulsion	9289880.305071
FMO2-HF: Total energy	-191419.232088
FMO2-MP2: Total energy	-191979.248246

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.
-11.472	-2.7	5.866	-4.485	-10.148	-0.034

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 : -0.028 / q_NPA : -0.027

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

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

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

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

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	THR	0	0.011	0.014	2.491	-1.225	1.082	0.413	-0.856	-1.864	0.002
4	A	4	LYS	1	0.789	0.876	4.680	1.549	1.661	-0.001	-0.011	-0.099	0.000
5	A	5	LEU	0	-0.027	0.001	7.677	0.070	0.070	0.000	0.000	0.000	0.000
6	A	6	TYR	0	-0.040	-0.015	10.119	-0.007	-0.007	0.000	0.000	0.000	0.000
7	A	7	ILE	0	0.003	-0.009	11.795	0.049	0.049	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.838	-0.929	15.560	-0.204	-0.204	0.000	0.000	0.000	0.000
9	A	9	GLY	0	-0.049	-0.022	16.347	0.015	0.015	0.000	0.000	0.000	0.000
10	A	10	GLN	0	-0.041	-0.010	14.801	-0.008	-0.008	0.000	0.000	0.000	0.000
11	A	11	TRP	0	0.003	0.002	7.197	-0.072	-0.072	0.000	0.000	0.000	0.000
12	A	12	VAL	0	-0.008	-0.011	11.598	0.061	0.061	0.000	0.000	0.000	0.000
13	A	13	ASN	0	0.028	0.003	11.557	-0.227	-0.227	0.000	0.000	0.000	0.000
14	A	14	SER	0	0.000	-0.033	13.382	0.071	0.071	0.000	0.000	0.000	0.000
15	A	15	SER	0	-0.027	-0.011	15.227	0.016	0.016	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.027	-0.010	18.236	0.024	0.024	0.000	0.000	0.000	0.000
17	A	17	GLY	0	-0.008	-0.011	15.958	0.025	0.025	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.918	0.966	15.282	0.226	0.226	0.000	0.000	0.000	0.000
19	A	19	THR	0	0.026	0.015	9.923	-0.041	-0.041	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.058	-0.041	10.443	0.173	0.173	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.872	-0.930	8.039	-0.835	-0.835	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.801	0.892	5.295	0.270	0.270	0.000	0.000	0.000	0.000
23	A	23	TYR	0	0.013	-0.004	6.730	-0.147	-0.147	0.000	0.000	0.000	0.000
24	A	24	SER	0	0.030	0.022	8.805	0.088	0.088	0.000	0.000	0.000	0.000
25	A	25	PRO	0	0.014	0.019	9.731	0.006	0.006	0.000	0.000	0.000	0.000
26	A	26	VAL	0	0.020	0.012	12.410	0.011	0.011	0.000	0.000	0.000	0.000
27	A	27	THR	0	-0.005	-0.028	10.973	-0.015	-0.015	0.000	0.000	0.000	0.000
28	A	28	GLY	0	0.020	0.017	12.927	0.008	0.008	0.000	0.000	0.000	0.000
29	A	29	GLN	0	-0.048	-0.027	10.382	-0.019	-0.019	0.000	0.000	0.000	0.000
30	A	30	VAL	0	-0.014	-0.005	6.488	-0.072	-0.072	0.000	0.000	0.000	0.000
31	A	31	ILE	0	-0.024	-0.019	4.329	0.227	0.429	-0.001	-0.036	-0.165	0.000
32	A	32	GLY	0	0.033	0.020	2.397	-5.134	-3.381	1.980	-1.941	-1.791	-0.011
33	A	33	ARG	1	0.799	0.898	2.985	3.324	3.262	0.045	0.402	-0.385	-0.001
34	A	34	MET	0	-0.018	0.030	5.370	-0.807	-0.807	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.781	-0.902	7.637	-0.558	-0.558	0.000	0.000	0.000	0.000
36	A	36	ALA	0	-0.042	-0.020	11.022	0.061	0.061	0.000	0.000	0.000	0.000
37	A	37	ALA	0	-0.004	0.032	14.113	0.043	0.043	0.000	0.000	0.000	0.000
38	A	38	THR	0	0.010	0.014	15.758	0.037	0.037	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.974	0.967	19.404	0.155	0.155	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.847	-0.901	22.057	-0.180	-0.180	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.821	-0.912	16.726	-0.349	-0.349	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.003	-0.015	18.313	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.795	-0.853	19.579	-0.155	-0.155	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.903	0.960	17.604	0.292	0.292	0.000	0.000	0.000	0.000
45	A	45	ALA	0	-0.023	-0.013	17.123	0.000	0.000	0.000	0.000	0.000	0.000
46	A	46	ILE	0	-0.029	-0.019	19.013	0.009	0.009	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.821	-0.906	21.998	-0.138	-0.138	0.000	0.000	0.000	0.000
48	A	48	ALA	0	0.026	0.032	19.958	0.008	0.008	0.000	0.000	0.000	0.000
49	A	49	ALA	0	-0.031	-0.024	20.600	0.009	0.009	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.915	-0.970	22.195	-0.100	-0.100	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.957	-0.970	25.048	-0.126	-0.126	0.000	0.000	0.000	0.000
52	A	52	ALA	0	-0.046	-0.018	22.893	0.008	0.008	0.000	0.000	0.000	0.000
53	A	53	PHE	0	0.000	0.002	24.844	0.007	0.007	0.000	0.000	0.000	0.000
54	A	54	TRP	0	0.005	-0.009	26.488	0.007	0.007	0.000	0.000	0.000	0.000
55	A	55	ALA	0	0.061	0.032	27.231	0.005	0.005	0.000	0.000	0.000	0.000
56	A	56	TRP	0	-0.021	-0.002	21.075	0.002	0.002	0.000	0.000	0.000	0.000
57	A	57	ASN	0	-0.039	-0.036	25.851	0.008	0.008	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.892	-0.971	28.697	-0.065	-0.065	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.049	-0.001	24.942	0.005	0.005	0.000	0.000	0.000	0.000
60	A	60	GLY	0	-0.008	0.010	29.044	0.005	0.005	0.000	0.000	0.000	0.000
61	A	61	SER	0	0.015	-0.004	27.317	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	62	VAL	0	0.001	-0.008	26.783	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.837	-0.926	26.977	-0.059	-0.059	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.818	0.933	23.420	0.075	0.075	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.045	-0.033	22.408	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.868	0.945	22.614	0.049	0.049	0.000	0.000	0.000	0.000
67	A	67	ILE	0	0.017	0.024	18.435	0.003	0.003	0.000	0.000	0.000	0.000
68	A	68	ILE	0	0.015	0.008	18.143	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	69	TYR	0	0.005	-0.005	18.174	0.002	0.002	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.889	0.949	18.515	0.099	0.099	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.046	0.013	14.043	0.001	0.001	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.862	0.940	14.325	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.925	-0.967	16.049	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.026	-0.008	13.149	0.021	0.021	0.000	0.000	0.000	0.000
75	A	75	ILE	0	-0.010	0.004	10.639	0.018	0.018	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.920	-0.970	12.612	0.112	0.112	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.896	0.952	15.015	0.027	0.027	0.000	0.000	0.000	0.000
78	A	78	ASN	0	-0.075	-0.054	10.521	0.019	0.019	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.842	0.905	10.520	-0.126	-0.126	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.021	0.015	11.253	0.072	0.072	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.905	-0.955	6.633	0.286	0.286	0.000	0.000	0.000	0.000
82	A	82	LEU	0	0.004	0.008	6.654	0.437	0.437	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.796	-0.917	7.908	0.460	0.460	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.015	-0.012	8.714	-0.097	-0.097	0.000	0.000	0.000	0.000
85	A	85	ILE	0	0.046	0.025	3.004	-1.213	-0.157	0.456	-0.255	-1.258	0.000
86	A	86	ILE	0	0.008	0.017	6.212	-0.317	-0.288	-0.001	-0.002	-0.025	0.000
87	A	87	MET	0	-0.051	-0.024	9.323	-0.203	-0.203	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.988	-0.979	5.823	0.363	0.363	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.863	-0.943	5.279	1.725	1.725	0.000	0.000	0.000	0.000
90	A	90	ASN	0	-0.005	-0.014	8.167	-0.128	-0.128	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.000	-0.003	11.417	-0.085	-0.085	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.820	0.921	13.385	-0.268	-0.268	0.000	0.000	0.000	0.000
93	A	93	PRO	0	0.045	0.031	15.250	0.036	0.036	0.000	0.000	0.000	0.000
94	A	94	VAL	0	0.058	0.004	15.987	0.012	0.012	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.906	0.942	17.068	-0.131	-0.131	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.777	-0.881	17.708	0.150	0.150	0.000	0.000	0.000	0.000
97	A	97	ALA	0	-0.042	-0.013	12.960	0.001	0.001	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.876	0.929	14.343	-0.263	-0.263	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.795	-0.882	16.347	0.113	0.113	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.728	-0.872	12.959	0.251	0.251	0.000	0.000	0.000	0.000
101	A	101	VAL	0	-0.046	-0.034	11.583	-0.024	-0.024	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.837	-0.898	14.213	0.108	0.108	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.027	0.011	17.538	-0.022	-0.022	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.066	-0.031	12.097	-0.026	-0.026	0.000	0.000	0.000	0.000
105	A	105	ILE	0	0.006	-0.004	15.134	-0.032	-0.032	0.000	0.000	0.000	0.000
106	A	106	ASP	-1	-0.880	-0.917	17.164	0.016	0.016	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.024	-0.002	17.072	-0.024	-0.024	0.000	0.000	0.000	0.000
108	A	108	ILE	0	-0.015	-0.009	14.211	-0.015	-0.015	0.000	0.000	0.000	0.000
109	A	109	GLN	0	-0.040	-0.011	18.789	-0.013	-0.013	0.000	0.000	0.000	0.000
110	A	110	TYR	0	0.069	0.034	21.820	-0.008	-0.008	0.000	0.000	0.000	0.000
111	A	111	TYR	0	0.011	-0.018	20.436	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	112	ALA	0	0.015	0.009	21.734	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.839	-0.925	23.595	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	114	TRP	0	0.003	0.011	26.494	0.001	0.001	0.000	0.000	0.000	0.000
115	A	115	ALA	0	0.008	0.005	27.374	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.877	0.921	29.002	0.033	0.033	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.842	0.914	30.432	0.025	0.025	0.000	0.000	0.000	0.000
118	A	118	LEU	0	-0.003	0.020	28.815	0.002	0.002	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.057	-0.015	33.202	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.010	-0.004	36.719	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.949	-0.981	38.716	-0.021	-0.021	0.000	0.000	0.000	0.000
122	A	122	VAL	0	-0.021	-0.022	42.357	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	123	VAL	0	0.039	0.033	45.859	0.001	0.001	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.928	-0.972	48.420	-0.017	-0.017	0.000	0.000	0.000	0.000
125	A	125	GLY	0	-0.016	-0.002	51.658	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	126	THR	0	0.012	-0.003	53.318	0.001	0.001	0.000	0.000	0.000	0.000
127	A	127	SER	0	0.031	0.010	56.516	0.001	0.001	0.000	0.000	0.000	0.000
128	A	128	SER	0	0.060	0.029	57.102	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	129	HIS	0	-0.068	-0.029	57.373	0.000	0.000	0.000	0.000	0.000	0.000
130	A	130	ARG	1	0.872	0.933	54.082	0.021	0.021	0.000	0.000	0.000	0.000
131	A	131	LYS	1	0.899	0.962	49.745	0.021	0.021	0.000	0.000	0.000	0.000
132	A	132	ILE	0	0.018	0.009	46.039	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	133	PHE	0	-0.027	-0.004	43.852	0.001	0.001	0.000	0.000	0.000	0.000
134	A	134	GLN	0	0.012	-0.007	41.112	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	135	TYR	0	0.007	0.005	37.387	0.001	0.001	0.000	0.000	0.000	0.000
136	A	136	LYS	1	0.961	0.983	33.430	0.030	0.030	0.000	0.000	0.000	0.000
137	A	137	VAL	0	-0.010	0.000	32.354	0.000	0.000	0.000	0.000	0.000	0.000
138	A	138	PRO	0	0.024	0.022	27.441	0.003	0.003	0.000	0.000	0.000	0.000
139	A	139	TYR	0	-0.036	-0.023	27.549	0.004	0.004	0.000	0.000	0.000	0.000
140	A	140	GLY	0	-0.007	0.004	27.078	0.001	0.001	0.000	0.000	0.000	0.000
141	A	141	ILE	0	0.007	0.004	22.406	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	142	VAL	0	-0.035	-0.019	19.992	0.009	0.009	0.000	0.000	0.000	0.000
143	A	143	VAL	0	0.018	0.007	19.070	-0.018	-0.018	0.000	0.000	0.000	0.000
144	A	144	ALA	0	-0.002	-0.011	16.229	0.020	0.020	0.000	0.000	0.000	0.000
145	A	145	LEU	0	-0.029	-0.014	16.094	-0.025	-0.025	0.000	0.000	0.000	0.000
146	A	146	THR	0	0.036	0.004	12.017	0.006	0.006	0.000	0.000	0.000	0.000
147	A	147	PRO	0	0.017	0.016	14.651	-0.015	-0.015	0.000	0.000	0.000	0.000
148	A	148	TRP	0	0.029	0.000	12.880	0.021	0.021	0.000	0.000	0.000	0.000
149	A	149	ASN	0	-0.032	-0.003	13.471	0.062	0.062	0.000	0.000	0.000	0.000
150	A	150	PHE	0	0.032	0.014	14.446	0.034	0.034	0.000	0.000	0.000	0.000
151	A	151	PRO	0	-0.046	-0.001	9.528	-0.059	-0.059	0.000	0.000	0.000	0.000
152	A	152	ALA	0	0.043	0.020	9.591	-0.028	-0.028	0.000	0.000	0.000	0.000
153	A	153	GLY	0	0.007	-0.016	10.676	-0.079	-0.079	0.000	0.000	0.000	0.000
154	A	154	MET	0	-0.003	-0.009	14.176	-0.041	-0.041	0.000	0.000	0.000	0.000
155	A	155	VAL	0	-0.011	-0.003	9.773	-0.037	-0.037	0.000	0.000	0.000	0.000
156	A	156	ALA	0	-0.012	-0.009	12.962	-0.030	-0.030	0.000	0.000	0.000	0.000
157	A	157	ARG	1	0.804	0.906	14.698	-0.032	-0.032	0.000	0.000	0.000	0.000
158	A	158	LYS	1	0.799	0.896	16.434	0.040	0.040	0.000	0.000	0.000	0.000
159	A	159	LEU	0	0.000	-0.008	12.285	-0.009	-0.009	0.000	0.000	0.000	0.000
160	A	160	ALA	0	0.013	0.012	16.681	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	161	PRO	0	0.006	0.013	18.709	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	162	ALA	0	0.003	0.022	19.764	0.001	0.001	0.000	0.000	0.000	0.000
163	A	163	LEU	0	0.028	0.021	16.546	0.000	0.000	0.000	0.000	0.000	0.000
164	A	164	LEU	0	-0.022	0.002	21.023	0.002	0.002	0.000	0.000	0.000	0.000
165	A	165	THR	0	-0.058	-0.061	23.557	0.002	0.002	0.000	0.000	0.000	0.000
166	A	166	GLY	0	-0.020	-0.018	24.608	0.003	0.003	0.000	0.000	0.000	0.000
167	A	167	ASN	0	0.000	0.006	23.123	0.001	0.001	0.000	0.000	0.000	0.000
168	A	168	THR	0	0.000	0.013	21.123	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	169	VAL	0	-0.025	-0.024	16.081	0.009	0.009	0.000	0.000	0.000	0.000
170	A	170	VAL	0	0.010	0.009	16.529	-0.029	-0.029	0.000	0.000	0.000	0.000
171	A	171	LEU	0	-0.001	0.004	10.575	0.026	0.026	0.000	0.000	0.000	0.000
172	A	172	LYS	1	0.903	0.963	13.103	0.188	0.188	0.000	0.000	0.000	0.000
173	A	173	PRO	0	-0.017	0.006	8.968	0.042	0.042	0.000	0.000	0.000	0.000
174	A	174	SER	0	0.021	-0.011	11.934	-0.065	-0.065	0.000	0.000	0.000	0.000
175	A	175	SER	0	-0.010	-0.026	10.794	0.046	0.046	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.848	-0.921	9.967	-0.216	-0.216	0.000	0.000	0.000	0.000
177	A	177	THR	0	-0.029	-0.013	8.202	-0.028	-0.028	0.000	0.000	0.000	0.000
178	A	178	PRO	0	0.015	0.020	5.244	0.038	0.038	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.090	0.024	2.865	-0.396	-0.036	1.302	-0.745	-0.918	0.002
180	A	180	SER	0	0.001	-0.009	2.784	-4.098	-3.617	0.350	0.241	-1.071	-0.014
181	A	181	ALA	0	0.012	0.001	5.293	-0.391	-0.371	-0.001	-0.001	-0.017	0.000
182	A	182	GLU	-1	-0.843	-0.906	2.525	-6.398	-5.163	1.258	-0.917	-1.576	-0.014
183	A	183	TRP	0	-0.003	-0.015	3.002	-0.653	0.102	0.050	-0.209	-0.596	0.000
184	A	184	ILE	0	0.007	0.009	4.390	0.201	0.272	0.000	-0.016	-0.054	0.000
185	A	185	VAL	0	0.007	0.003	7.636	0.054	0.054	0.000	0.000	0.000	0.000
186	A	186	ARG	1	0.885	0.939	3.177	1.783	2.236	0.016	-0.139	-0.329	0.002
187	A	187	LYS	1	0.865	0.957	7.941	0.358	0.358	0.000	0.000	0.000	0.000
188	A	188	PHE	0	0.010	-0.007	10.556	0.071	0.071	0.000	0.000	0.000	0.000
189	A	189	VAL	0	-0.007	0.003	11.728	0.039	0.039	0.000	0.000	0.000	0.000
190	A	190	GLU	-1	-0.887	-0.955	10.115	-0.298	-0.298	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.035	0.000	13.972	0.040	0.040	0.000	0.000	0.000	0.000
192	A	192	GLY	0	-0.021	-0.009	16.478	0.030	0.030	0.000	0.000	0.000	0.000
193	A	193	VAL	0	-0.026	-0.012	15.908	0.018	0.018	0.000	0.000	0.000	0.000
194	A	194	PRO	0	-0.047	-0.013	17.834	-0.019	-0.019	0.000	0.000	0.000	0.000
195	A	195	LYS	1	0.996	0.979	18.775	0.162	0.162	0.000	0.000	0.000	0.000
196	A	196	GLY	0	0.045	0.025	18.485	0.018	0.018	0.000	0.000	0.000	0.000
197	A	197	VAL	0	-0.017	0.009	18.940	0.004	0.004	0.000	0.000	0.000	0.000
198	A	198	LEU	0	0.000	0.005	12.392	0.015	0.015	0.000	0.000	0.000	0.000
199	A	199	ASN	0	-0.021	-0.010	14.411	-0.048	-0.048	0.000	0.000	0.000	0.000
200	A	200	PHE	0	-0.029	-0.020	6.790	0.034	0.034	0.000	0.000	0.000	0.000
201	A	201	ILE	0	0.067	0.028	11.802	-0.054	-0.054	0.000	0.000	0.000	0.000
202	A	202	THR	0	0.017	-0.007	8.513	0.011	0.011	0.000	0.000	0.000	0.000
203	A	203	GLY	0	0.048	0.008	11.869	-0.017	-0.017	0.000	0.000	0.000	0.000
204	A	204	ARG	1	0.950	0.988	14.578	0.379	0.379	0.000	0.000	0.000	0.000
205	A	205	GLY	0	0.025	0.007	16.883	0.014	0.014	0.000	0.000	0.000	0.000
206	A	206	SER	0	0.001	-0.009	19.503	0.004	0.004	0.000	0.000	0.000	0.000
207	A	207	GLU	-1	-0.989	-0.988	19.275	-0.253	-0.253	0.000	0.000	0.000	0.000
208	A	208	ILE	0	0.014	-0.004	16.347	0.011	0.011	0.000	0.000	0.000	0.000
209	A	209	GLY	0	-0.038	-0.008	20.908	0.004	0.004	0.000	0.000	0.000	0.000
210	A	210	ASP	-1	-0.779	-0.881	21.740	-0.102	-0.102	0.000	0.000	0.000	0.000
211	A	211	TYR	0	-0.063	-0.088	22.858	0.007	0.007	0.000	0.000	0.000	0.000
212	A	212	ILE	0	0.023	0.005	18.379	0.004	0.004	0.000	0.000	0.000	0.000
213	A	213	VAL	0	-0.026	-0.012	22.410	0.006	0.006	0.000	0.000	0.000	0.000
214	A	214	GLU	-1	-0.928	-0.966	24.601	-0.099	-0.099	0.000	0.000	0.000	0.000
215	A	215	HIS	0	0.022	0.011	25.142	0.014	0.014	0.000	0.000	0.000	0.000
216	A	216	LYS	1	0.817	0.890	27.225	0.094	0.094	0.000	0.000	0.000	0.000
217	A	217	LYS	1	0.850	0.923	26.793	0.131	0.131	0.000	0.000	0.000	0.000
218	A	218	VAL	0	-0.020	0.013	23.852	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	219	ASN	0	0.026	0.028	26.222	0.004	0.004	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.033	-0.009	23.792	0.009	0.009	0.000	0.000	0.000	0.000
221	A	221	ILE	0	-0.003	0.003	22.277	-0.012	-0.012	0.000	0.000	0.000	0.000
222	A	222	THR	0	-0.013	-0.012	19.477	0.012	0.012	0.000	0.000	0.000	0.000
223	A	223	MET	0	-0.041	-0.019	19.793	-0.009	-0.009	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.058	0.027	18.791	0.006	0.006	0.000	0.000	0.000	0.000
225	A	225	GLY	0	-0.029	-0.027	19.073	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	226	SER	0	0.054	0.047	21.057	0.006	0.006	0.000	0.000	0.000	0.000
227	A	227	THR	0	0.135	0.042	23.854	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	228	ALA	0	0.026	0.015	26.846	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	229	THR	0	-0.052	-0.032	21.628	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	230	GLY	0	0.092	0.042	25.093	-0.006	-0.006	0.000	0.000	0.000	0.000
231	A	231	GLN	0	-0.015	-0.012	26.307	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	232	ARG	1	0.835	0.893	26.657	0.091	0.091	0.000	0.000	0.000	0.000
233	A	233	ILE	0	0.032	0.008	22.465	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	234	MET	0	0.005	0.021	26.973	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	235	GLN	0	-0.063	-0.037	30.102	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.910	0.972	28.070	0.087	0.087	0.000	0.000	0.000	0.000
237	A	237	ALA	0	0.054	0.027	28.084	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	238	SER	0	-0.034	-0.018	29.896	0.003	0.003	0.000	0.000	0.000	0.000
239	A	239	ALA	0	-0.023	-0.014	31.437	0.002	0.002	0.000	0.000	0.000	0.000
240	A	240	ASN	0	-0.043	-0.033	27.803	0.007	0.007	0.000	0.000	0.000	0.000
241	A	241	MET	0	-0.050	-0.007	32.124	0.002	0.002	0.000	0.000	0.000	0.000
242	A	242	ALA	0	0.001	0.023	27.584	0.003	0.003	0.000	0.000	0.000	0.000
243	A	243	LYS	1	0.792	0.885	28.302	0.054	0.054	0.000	0.000	0.000	0.000
244	A	244	LEU	0	-0.016	-0.029	27.063	-0.005	-0.005	0.000	0.000	0.000	0.000
245	A	245	ILE	0	0.001	0.008	24.195	0.005	0.005	0.000	0.000	0.000	0.000
246	A	246	LEU	0	-0.073	-0.026	24.107	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	247	GLU	-1	-0.791	-0.885	23.025	0.009	0.009	0.000	0.000	0.000	0.000
248	A	248	LEU	0	-0.067	-0.035	23.347	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	249	GLY	0	0.064	0.045	25.641	0.005	0.005	0.000	0.000	0.000	0.000
250	A	250	GLY	0	-0.007	-0.011	27.132	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	251	LYS	1	0.785	0.881	29.021	-0.006	-0.006	0.000	0.000	0.000	0.000
252	A	252	ALA	0	0.004	0.020	30.541	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	253	PRO	0	0.004	0.016	32.351	0.002	0.002	0.000	0.000	0.000	0.000
254	A	254	PHE	0	0.004	-0.016	32.946	0.001	0.001	0.000	0.000	0.000	0.000
255	A	255	MET	0	-0.027	-0.011	36.146	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	256	VAL	0	-0.015	-0.004	39.276	0.001	0.001	0.000	0.000	0.000	0.000
257	A	257	TRP	0	0.055	0.035	41.678	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	258	LYS	1	0.965	0.969	45.184	-0.010	-0.010	0.000	0.000	0.000	0.000
259	A	259	ASP	-1	-0.779	-0.878	47.309	0.016	0.016	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.009	0.011	42.271	0.001	0.001	0.000	0.000	0.000	0.000
261	A	261	ASP	-1	-0.937	-0.965	41.521	0.030	0.030	0.000	0.000	0.000	0.000
262	A	262	MET	0	0.015	-0.011	41.101	0.001	0.001	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.805	-0.881	39.511	0.037	0.037	0.000	0.000	0.000	0.000
264	A	264	ASN	0	-0.037	-0.023	36.989	0.005	0.005	0.000	0.000	0.000	0.000
265	A	265	ALA	0	0.053	0.033	36.150	0.002	0.002	0.000	0.000	0.000	0.000
266	A	266	LEU	0	-0.029	-0.015	35.947	0.002	0.002	0.000	0.000	0.000	0.000
267	A	267	LYS	1	0.935	0.963	32.938	-0.047	-0.047	0.000	0.000	0.000	0.000
268	A	268	THR	0	-0.007	0.012	31.657	0.005	0.005	0.000	0.000	0.000	0.000
269	A	269	LEU	0	0.006	0.016	31.183	0.002	0.002	0.000	0.000	0.000	0.000
270	A	270	LEU	0	-0.052	-0.026	30.241	0.001	0.001	0.000	0.000	0.000	0.000
271	A	271	TRP	0	0.036	0.040	24.076	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	272	ALA	0	0.021	-0.011	26.788	0.003	0.003	0.000	0.000	0.000	0.000
273	A	273	LYS	1	0.760	0.886	27.666	-0.035	-0.035	0.000	0.000	0.000	0.000
274	A	274	TYR	0	-0.052	-0.063	25.955	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	275	TRP	0	0.010	0.009	20.533	0.004	0.004	0.000	0.000	0.000	0.000
276	A	276	ASN	0	-0.032	-0.026	17.264	0.011	0.011	0.000	0.000	0.000	0.000
277	A	277	ALA	0	-0.023	-0.021	20.245	-0.009	-0.009	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.039	0.015	22.567	-0.011	-0.011	0.000	0.000	0.000	0.000
279	A	279	GLN	0	-0.073	-0.020	17.892	-0.028	-0.028	0.000	0.000	0.000	0.000
280	A	280	SER	0	0.014	0.000	20.133	0.012	0.012	0.000	0.000	0.000	0.000
281	A	281	CYS	0	-0.004	-0.009	21.981	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	282	ILE	0	0.009	0.007	24.209	-0.006	-0.006	0.000	0.000	0.000	0.000
283	A	283	ALA	0	0.016	0.042	25.577	0.003	0.003	0.000	0.000	0.000	0.000
284	A	284	ALA	0	-0.001	0.003	27.251	-0.006	-0.006	0.000	0.000	0.000	0.000
285	A	285	GLU	-1	-0.788	-0.900	28.091	0.017	0.017	0.000	0.000	0.000	0.000
286	A	286	ARG	1	0.795	0.886	31.965	-0.006	-0.006	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.023	0.008	35.772	0.002	0.002	0.000	0.000	0.000	0.000
288	A	288	TYR	0	-0.030	-0.039	37.861	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	289	VAL	0	0.000	0.003	41.008	0.001	0.001	0.000	0.000	0.000	0.000
290	A	290	HIS	0	0.028	0.017	43.385	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	291	GLU	-1	-0.926	-0.986	46.961	0.011	0.011	0.000	0.000	0.000	0.000
292	A	292	ASP	-1	-0.885	-0.943	49.412	0.013	0.013	0.000	0.000	0.000	0.000
293	A	293	ILE	0	-0.054	-0.029	44.451	0.001	0.001	0.000	0.000	0.000	0.000
294	A	294	TYR	0	-0.028	-0.015	43.162	0.002	0.002	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.871	-0.944	44.668	0.018	0.018	0.000	0.000	0.000	0.000
296	A	296	THR	0	-0.017	-0.017	45.421	0.002	0.002	0.000	0.000	0.000	0.000
297	A	297	PHE	0	0.018	-0.012	37.913	0.002	0.002	0.000	0.000	0.000	0.000
298	A	298	MET	0	0.019	0.008	38.757	0.003	0.003	0.000	0.000	0.000	0.000
299	A	299	SER	0	-0.055	-0.006	40.359	0.002	0.002	0.000	0.000	0.000	0.000
300	A	300	ARG	1	0.894	0.935	40.502	-0.032	-0.032	0.000	0.000	0.000	0.000
301	A	301	PHE	0	0.065	0.032	33.017	0.003	0.003	0.000	0.000	0.000	0.000
302	A	302	VAL	0	0.005	0.000	35.815	0.003	0.003	0.000	0.000	0.000	0.000
303	A	303	GLU	-1	-0.867	-0.954	36.023	0.045	0.045	0.000	0.000	0.000	0.000
304	A	304	LEU	0	-0.045	-0.028	34.371	0.003	0.003	0.000	0.000	0.000	0.000
305	A	305	SER	0	0.049	0.023	31.794	0.005	0.005	0.000	0.000	0.000	0.000
306	A	306	ARG	1	0.862	0.942	31.339	-0.035	-0.035	0.000	0.000	0.000	0.000
307	A	307	LYS	1	0.806	0.916	32.304	-0.048	-0.048	0.000	0.000	0.000	0.000
308	A	308	LEU	0	-0.021	0.023	27.295	0.004	0.004	0.000	0.000	0.000	0.000
309	A	309	ALA	0	-0.012	-0.004	25.518	-0.004	-0.004	0.000	0.000	0.000	0.000
310	A	310	LEU	0	0.000	0.003	22.828	0.007	0.007	0.000	0.000	0.000	0.000
311	A	311	GLY	0	-0.002	-0.010	19.946	-0.003	-0.003	0.000	0.000	0.000	0.000
312	A	312	ASP	-1	-0.812	-0.881	15.941	0.240	0.240	0.000	0.000	0.000	0.000
313	A	313	PRO	0	0.066	0.039	13.323	-0.013	-0.013	0.000	0.000	0.000	0.000
314	A	314	LYS	1	0.861	0.915	16.346	-0.237	-0.237	0.000	0.000	0.000	0.000
315	A	315	ASN	0	-0.103	-0.073	18.134	-0.009	-0.009	0.000	0.000	0.000	0.000
316	A	316	ALA	0	0.010	0.048	20.106	-0.013	-0.013	0.000	0.000	0.000	0.000
317	A	317	ASP	-1	-0.844	-0.923	21.900	0.110	0.110	0.000	0.000	0.000	0.000
318	A	318	MET	0	-0.039	-0.010	21.861	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	319	GLY	0	0.018	0.006	18.109	0.002	0.002	0.000	0.000	0.000	0.000
320	A	320	PRO	0	-0.083	-0.035	15.700	-0.018	-0.018	0.000	0.000	0.000	0.000
321	A	321	LEU	0	0.019	0.005	17.819	0.011	0.011	0.000	0.000	0.000	0.000
322	A	322	ILE	0	0.022	0.009	12.266	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	323	ASN	0	-0.032	-0.035	14.105	-0.013	-0.013	0.000	0.000	0.000	0.000
324	A	324	LYS	1	0.987	0.987	16.002	0.039	0.039	0.000	0.000	0.000	0.000
325	A	325	GLY	0	0.035	0.022	18.489	0.010	0.010	0.000	0.000	0.000	0.000
326	A	326	ALA	0	0.067	0.039	19.468	0.008	0.008	0.000	0.000	0.000	0.000
327	A	327	LEU	0	-0.027	0.007	20.506	0.007	0.007	0.000	0.000	0.000	0.000
328	A	328	GLN	0	-0.023	-0.026	22.238	0.000	0.000	0.000	0.000	0.000	0.000
329	A	329	ALA	0	0.078	0.041	24.136	0.003	0.003	0.000	0.000	0.000	0.000
330	A	330	THR	0	-0.024	-0.032	24.221	0.005	0.005	0.000	0.000	0.000	0.000
331	A	331	SER	0	-0.040	-0.025	26.362	0.004	0.004	0.000	0.000	0.000	0.000
332	A	332	GLU	-1	-0.948	-0.969	28.394	-0.026	-0.026	0.000	0.000	0.000	0.000
333	A	333	ILE	0	-0.056	-0.021	28.142	0.000	0.000	0.000	0.000	0.000	0.000
334	A	334	VAL	0	-0.036	-0.017	30.676	0.002	0.002	0.000	0.000	0.000	0.000
335	A	335	GLU	-1	-0.917	-0.964	32.505	0.007	0.007	0.000	0.000	0.000	0.000
336	A	336	GLU	-1	-0.890	-0.941	34.328	-0.005	-0.005	0.000	0.000	0.000	0.000
337	A	337	ALA	0	0.022	0.000	35.671	0.001	0.001	0.000	0.000	0.000	0.000
338	A	338	LYS	1	0.864	0.925	36.230	-0.009	-0.009	0.000	0.000	0.000	0.000
339	A	339	GLU	-1	-0.959	-0.972	38.558	-0.005	-0.005	0.000	0.000	0.000	0.000
340	A	340	SER	0	-0.057	-0.017	40.092	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	341	GLY	0	-0.049	-0.020	42.302	0.000	0.000	0.000	0.000	0.000	0.000
342	A	342	ALA	0	-0.023	0.000	39.471	0.001	0.001	0.000	0.000	0.000	0.000
343	A	343	LYS	1	0.952	0.982	41.349	-0.016	-0.016	0.000	0.000	0.000	0.000
344	A	344	ILE	0	0.012	-0.003	35.701	0.001	0.001	0.000	0.000	0.000	0.000
345	A	345	LEU	0	-0.052	-0.030	38.386	0.000	0.000	0.000	0.000	0.000	0.000
346	A	346	PHE	0	-0.013	-0.014	31.682	0.001	0.001	0.000	0.000	0.000	0.000
347	A	347	GLY	0	0.027	0.023	32.061	0.000	0.000	0.000	0.000	0.000	0.000
348	A	348	GLY	0	-0.015	-0.017	31.166	-0.003	-0.003	0.000	0.000	0.000	0.000
349	A	349	SER	0	0.018	0.005	29.197	-0.003	-0.003	0.000	0.000	0.000	0.000
350	A	350	GLN	0	0.017	0.013	22.000	-0.003	-0.003	0.000	0.000	0.000	0.000
351	A	351	PRO	0	0.011	0.019	24.395	-0.002	-0.002	0.000	0.000	0.000	0.000
352	A	352	SER	0	-0.010	-0.006	25.155	-0.003	-0.003	0.000	0.000	0.000	0.000
353	A	353	LEU	0	0.015	0.022	21.090	0.003	0.003	0.000	0.000	0.000	0.000
354	A	354	SER	0	0.008	-0.002	23.343	-0.005	-0.005	0.000	0.000	0.000	0.000
355	A	355	GLY	0	0.044	0.016	20.389	0.006	0.006	0.000	0.000	0.000	0.000
356	A	356	PRO	0	0.013	-0.007	15.058	-0.012	-0.012	0.000	0.000	0.000	0.000
357	A	357	TYR	0	-0.015	-0.051	16.258	-0.020	-0.020	0.000	0.000	0.000	0.000
358	A	358	ARG	1	0.832	0.923	18.328	-0.060	-0.060	0.000	0.000	0.000	0.000
359	A	359	ASN	0	-0.035	-0.022	16.673	-0.012	-0.012	0.000	0.000	0.000	0.000
360	A	360	GLY	0	0.051	0.050	15.871	-0.018	-0.018	0.000	0.000	0.000	0.000
361	A	361	TYR	0	-0.069	-0.031	13.672	-0.019	-0.019	0.000	0.000	0.000	0.000
362	A	362	PHE	0	-0.014	0.006	17.399	0.007	0.007	0.000	0.000	0.000	0.000
363	A	363	PHE	0	0.060	0.006	21.211	-0.010	-0.010	0.000	0.000	0.000	0.000
364	A	364	LEU	0	-0.040	-0.009	24.515	0.009	0.009	0.000	0.000	0.000	0.000
365	A	365	PRO	0	0.054	0.030	27.229	-0.004	-0.004	0.000	0.000	0.000	0.000
366	A	366	THR	0	-0.020	-0.007	29.191	-0.004	-0.004	0.000	0.000	0.000	0.000
367	A	367	ILE	0	0.006	0.016	31.979	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	368	ILE	0	-0.006	-0.012	34.668	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	369	GLY	0	-0.013	-0.013	37.731	0.000	0.000	0.000	0.000	0.000	0.000
370	A	370	ASN	0	-0.068	-0.042	41.422	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	371	ALA	0	0.037	0.046	39.764	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	372	ASP	-1	-0.830	-0.921	41.675	0.001	0.001	0.000	0.000	0.000	0.000
373	A	373	GLN	0	0.033	0.032	41.467	0.002	0.002	0.000	0.000	0.000	0.000
374	A	374	LYS	1	0.831	0.914	41.434	0.004	0.004	0.000	0.000	0.000	0.000
375	A	375	SER	0	-0.001	-0.010	39.474	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	376	LYS	1	1.037	1.022	31.719	0.013	0.013	0.000	0.000	0.000	0.000
377	A	377	ILE	0	0.012	0.003	33.778	0.000	0.000	0.000	0.000	0.000	0.000
378	A	378	PHE	0	0.004	0.009	34.887	0.003	0.003	0.000	0.000	0.000	0.000
379	A	379	GLN	0	-0.093	-0.046	36.586	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	380	GLU	-1	-0.874	-0.937	32.122	-0.018	-0.018	0.000	0.000	0.000	0.000
381	A	381	GLU	-1	-0.888	-0.938	26.385	0.003	0.003	0.000	0.000	0.000	0.000
382	A	382	ILE	0	-0.088	-0.043	27.770	-0.003	-0.003	0.000	0.000	0.000	0.000
383	A	383	PHE	0	-0.047	-0.024	20.084	0.002	0.002	0.000	0.000	0.000	0.000
384	A	384	ALA	0	0.071	0.031	23.322	0.003	0.003	0.000	0.000	0.000	0.000
385	A	385	PRO	0	-0.024	0.001	24.187	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	386	VAL	0	0.020	-0.009	27.032	0.000	0.000	0.000	0.000	0.000	0.000
387	A	387	ILE	0	-0.011	0.008	30.365	0.000	0.000	0.000	0.000	0.000	0.000
388	A	388	GLY	0	0.022	0.017	33.423	0.000	0.000	0.000	0.000	0.000	0.000
389	A	389	ALA	0	-0.009	-0.008	37.118	0.001	0.001	0.000	0.000	0.000	0.000
390	A	390	ARG	1	0.872	0.938	39.990	-0.007	-0.007	0.000	0.000	0.000	0.000
391	A	391	LYS	1	0.984	0.990	43.298	-0.011	-0.011	0.000	0.000	0.000	0.000
392	A	392	ILE	0	-0.011	0.004	44.170	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	393	SER	0	0.036	0.002	47.480	0.001	0.001	0.000	0.000	0.000	0.000
394	A	394	SER	0	-0.057	-0.032	49.826	0.000	0.000	0.000	0.000	0.000	0.000
395	A	395	VAL	0	0.099	0.037	47.396	0.000	0.000	0.000	0.000	0.000	0.000
396	A	396	GLU	-1	-0.781	-0.876	47.439	0.001	0.001	0.000	0.000	0.000	0.000
397	A	397	GLU	-1	-0.797	-0.897	47.604	0.006	0.006	0.000	0.000	0.000	0.000
398	A	398	MET	0	-0.017	-0.005	43.186	0.000	0.000	0.000	0.000	0.000	0.000
399	A	399	TYR	0	-0.076	-0.085	43.446	0.001	0.001	0.000	0.000	0.000	0.000
400	A	400	ASP	-1	-0.897	-0.948	43.426	-0.001	-0.001	0.000	0.000	0.000	0.000
401	A	401	LEU	0	-0.101	-0.048	43.029	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	402	ALA	0	-0.011	-0.012	39.294	0.000	0.000	0.000	0.000	0.000	0.000
403	A	403	ASN	0	-0.002	-0.019	39.029	0.000	0.000	0.000	0.000	0.000	0.000
404	A	404	ASP	-1	-0.795	-0.846	40.771	-0.006	-0.006	0.000	0.000	0.000	0.000
405	A	405	ASN	0	0.026	-0.002	34.990	-0.001	-0.001	0.000	0.000	0.000	0.000
406	A	406	LYS	1	0.884	0.958	33.258	0.018	0.018	0.000	0.000	0.000	0.000
407	A	407	TYR	0	-0.013	-0.001	29.928	-0.003	-0.003	0.000	0.000	0.000	0.000
408	A	408	GLY	0	0.025	-0.011	32.320	0.001	0.001	0.000	0.000	0.000	0.000
409	A	409	LEU	0	0.027	0.032	26.231	0.000	0.000	0.000	0.000	0.000	0.000
410	A	410	ALA	0	0.010	0.025	29.148	0.000	0.000	0.000	0.000	0.000	0.000
411	A	411	SER	0	0.012	-0.016	31.042	-0.002	-0.002	0.000	0.000	0.000	0.000
412	A	412	TYR	0	-0.055	-0.048	28.577	0.002	0.002	0.000	0.000	0.000	0.000
413	A	413	LEU	0	0.027	0.014	35.307	-0.002	-0.002	0.000	0.000	0.000	0.000
414	A	414	PHE	0	-0.007	0.001	35.320	0.002	0.002	0.000	0.000	0.000	0.000
415	A	415	THR	0	-0.016	-0.027	40.466	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	416	LYS	1	0.845	0.918	43.628	-0.020	-0.020	0.000	0.000	0.000	0.000
417	A	417	ASP	-1	-0.819	-0.906	46.330	0.009	0.009	0.000	0.000	0.000	0.000
418	A	418	PRO	0	-0.017	-0.016	46.874	0.000	0.000	0.000	0.000	0.000	0.000
419	A	419	ASN	0	0.020	-0.003	47.401	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	420	ILE	0	0.007	0.020	44.781	-0.001	-0.001	0.000	0.000	0.000	0.000
421	A	421	ILE	0	-0.021	0.000	41.997	0.000	0.000	0.000	0.000	0.000	0.000
422	A	422	PHE	0	-0.024	-0.019	43.391	0.000	0.000	0.000	0.000	0.000	0.000
423	A	423	GLU	-1	-0.840	-0.882	45.139	0.002	0.002	0.000	0.000	0.000	0.000
424	A	424	ALA	0	0.027	0.008	42.117	-0.001	-0.001	0.000	0.000	0.000	0.000
425	A	425	SER	0	-0.090	-0.050	40.669	0.000	0.000	0.000	0.000	0.000	0.000
426	A	426	GLU	-1	-0.978	-0.969	41.028	-0.004	-0.004	0.000	0.000	0.000	0.000
427	A	427	ARG	1	0.799	0.882	43.174	-0.001	-0.001	0.000	0.000	0.000	0.000
428	A	428	ILE	0	-0.016	-0.008	38.002	-0.001	-0.001	0.000	0.000	0.000	0.000
429	A	429	ARG	1	0.922	0.968	39.349	0.007	0.007	0.000	0.000	0.000	0.000
430	A	430	PHE	0	-0.027	-0.031	33.578	-0.002	-0.002	0.000	0.000	0.000	0.000
431	A	431	GLY	0	-0.014	-0.001	32.223	0.000	0.000	0.000	0.000	0.000	0.000
432	A	432	GLU	-1	-0.791	-0.869	27.967	0.019	0.019	0.000	0.000	0.000	0.000
433	A	433	LEU	0	0.016	0.020	32.481	0.001	0.001	0.000	0.000	0.000	0.000
434	A	434	TYR	0	-0.079	-0.049	28.036	0.002	0.002	0.000	0.000	0.000	0.000
435	A	435	VAL	0	0.041	0.004	34.184	0.000	0.000	0.000	0.000	0.000	0.000
436	A	436	ASN	0	-0.065	-0.059	37.305	0.001	0.001	0.000	0.000	0.000	0.000
437	A	437	MET	0	-0.014	-0.005	31.481	0.001	0.001	0.000	0.000	0.000	0.000
438	A	438	PRO	0	-0.019	-0.009	28.794	-0.003	-0.003	0.000	0.000	0.000	0.000
439	A	439	GLY	0	0.020	0.038	27.382	-0.004	-0.004	0.000	0.000	0.000	0.000
440	A	440	PRO	0	-0.031	-0.037	22.483	0.004	0.004	0.000	0.000	0.000	0.000
441	A	441	GLU	-1	-0.793	-0.896	22.699	0.036	0.036	0.000	0.000	0.000	0.000
442	A	442	ALA	0	-0.018	-0.008	24.344	0.006	0.006	0.000	0.000	0.000	0.000
443	A	443	SER	0	0.003	-0.023	22.887	-0.006	-0.006	0.000	0.000	0.000	0.000
444	A	444	GLN	0	-0.001	-0.005	24.801	-0.007	-0.007	0.000	0.000	0.000	0.000
445	A	445	GLY	0	0.002	0.009	27.828	-0.002	-0.002	0.000	0.000	0.000	0.000
446	A	446	TYR	0	-0.121	-0.078	27.701	-0.001	-0.001	0.000	0.000	0.000	0.000
447	A	447	HIS	1	0.826	0.910	23.927	-0.014	-0.014	0.000	0.000	0.000	0.000
448	A	448	THR	0	0.031	-0.009	27.149	-0.006	-0.006	0.000	0.000	0.000	0.000
449	A	449	GLY	0	0.015	-0.015	29.274	0.005	0.005	0.000	0.000	0.000	0.000
450	A	450	PHE	0	-0.033	0.011	31.697	-0.004	-0.004	0.000	0.000	0.000	0.000
451	A	451	ARG	1	0.801	0.881	33.704	0.008	0.008	0.000	0.000	0.000	0.000
452	A	452	MET	0	-0.022	-0.004	32.128	-0.003	-0.003	0.000	0.000	0.000	0.000
453	A	453	THR	0	-0.009	-0.001	28.353	-0.002	-0.002	0.000	0.000	0.000	0.000
454	A	454	GLY	0	-0.009	-0.002	28.150	-0.001	-0.001	0.000	0.000	0.000	0.000
455	A	455	GLN	0	-0.043	-0.025	28.576	0.001	0.001	0.000	0.000	0.000	0.000
456	A	456	ALA	0	0.038	0.028	28.331	-0.002	-0.002	0.000	0.000	0.000	0.000
457	A	457	GLY	0	0.064	0.032	27.237	0.004	0.004	0.000	0.000	0.000	0.000
458	A	458	GLU	-1	-0.883	-0.932	21.250	-0.035	-0.035	0.000	0.000	0.000	0.000
459	A	459	GLY	0	0.095	0.063	24.887	0.006	0.006	0.000	0.000	0.000	0.000
460	A	460	SER	0	-0.007	-0.016	25.818	-0.004	-0.004	0.000	0.000	0.000	0.000
461	A	461	LYS	1	0.983	0.979	28.456	0.010	0.010	0.000	0.000	0.000	0.000
462	A	462	TYR	0	-0.018	0.008	30.652	-0.004	-0.004	0.000	0.000	0.000	0.000
463	A	463	GLY	0	0.053	0.045	27.072	-0.003	-0.003	0.000	0.000	0.000	0.000
464	A	464	ILE	0	-0.054	-0.027	24.819	-0.006	-0.006	0.000	0.000	0.000	0.000
465	A	465	SER	0	-0.056	-0.065	26.764	-0.006	-0.006	0.000	0.000	0.000	0.000
466	A	466	GLU	-1	-0.802	-0.847	27.302	-0.038	-0.038	0.000	0.000	0.000	0.000
467	A	467	TYR	0	0.045	0.023	21.837	-0.008	-0.008	0.000	0.000	0.000	0.000
468	A	468	LEU	0	-0.034	-0.014	26.973	-0.005	-0.005	0.000	0.000	0.000	0.000
469	A	469	LYS	1	0.948	0.983	30.385	0.052	0.052	0.000	0.000	0.000	0.000
470	A	470	LEU	0	0.001	0.008	33.396	0.000	0.000	0.000	0.000	0.000	0.000
471	A	471	LYS	1	0.920	0.956	36.774	0.046	0.046	0.000	0.000	0.000	0.000
472	A	472	ASN	0	0.035	0.001	39.287	0.003	0.003	0.000	0.000	0.000	0.000
473	A	473	ILE	0	-0.027	-0.014	41.391	-0.001	-0.001	0.000	0.000	0.000	0.000
474	A	474	TYR	0	0.027	0.020	45.253	0.001	0.001	0.000	0.000	0.000	0.000
475	A	475	VAL	0	-0.009	-0.004	48.567	-0.001	-0.001	0.000	0.000	0.000	0.000
476	A	476	ASP	-1	-0.807	-0.889	51.168	-0.020	-0.020	0.000	0.000	0.000	0.000
477	A	477	TYR	0	0.022	0.003	53.312	-0.001	-0.001	0.000	0.000	0.000	0.000
478	A	478	SER	0	-0.044	-0.034	56.473	0.001	0.001	0.000	0.000	0.000	0.000
479	A	479	GLY	0	-0.001	0.000	59.527	0.001	0.001	0.000	0.000	0.000	0.000
480	A	480	LYS	1	0.904	0.953	61.202	0.018	0.018	0.000	0.000	0.000	0.000
481	A	481	PRO	0	0.018	0.002	62.655	-0.001	-0.001	0.000	0.000	0.000	0.000
482	A	482	LEU	0	0.008	0.010	58.416	0.000	0.000	0.000	0.000	0.000	0.000
483	A	483	HIS	1	0.858	0.898	62.728	0.018	0.018	0.000	0.000	0.000	0.000
484	A	484	ILE	0	0.013	0.012	59.517	0.000	0.000	0.000	0.000	0.000	0.000
485	A	485	ASN	0	0.030	0.001	62.967	0.000	0.000	0.000	0.000	0.000	0.000
486	A	486	THR	0	-0.031	-0.007	61.681	0.000	0.000	0.000	0.000	0.000	0.000
487	A	487	VAL	0	-0.011	-0.002	62.109	0.000	0.000	0.000	0.000	0.000	0.000
488	A	488	ARG	1	0.918	0.967	65.326	0.018	0.018	0.000	0.000	0.000	0.000
489	A	489	ASP	-1	-0.746	-0.867	67.459	-0.018	-0.018	0.000	0.000	0.000	0.000
490	A	490	ASP	-1	-0.922	-0.956	69.514	-0.017	-0.017	0.000	0.000	0.000	0.000
491	A	491	LEU	0	-0.065	-0.025	67.087	0.000	0.000	0.000	0.000	0.000	0.000
492	A	492	PHE	0	-0.055	-0.014	64.333	0.000	0.000	0.000	0.000	0.000	0.000

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