FMO DATABASE

FMODB ID: 2K6VR

Calculation Name: 1A6C-A-Xray307

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1A6C

Chain ID: A

ChEMBL ID:

UniProt ID: Q88894

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	513
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-9750709.434104
FMO2-HF: Nuclear repulsion	9549567.189768
FMO2-HF: Total energy	-201142.244337
FMO2-MP2: Total energy	-201725.439878

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

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

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

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

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-0.28	0.638	0.005	-0.376	-0.547	0.002

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.003 / q_NPA : -0.010

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	0.045	0.023	3.821	-0.803	0.115	0.005	-0.376	-0.547	0.002
4	A	4	VAL	0	-0.046	-0.008	6.189	0.318	0.318	0.000	0.000	0.000	0.000
5	A	5	VAL	0	0.018	0.004	7.007	0.343	0.343	0.000	0.000	0.000	0.000
6	A	6	PRO	0	-0.027	-0.009	9.899	-0.120	-0.120	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.787	-0.909	12.793	0.062	0.062	0.000	0.000	0.000	0.000
8	A	8	PRO	0	-0.019	-0.001	14.609	-0.019	-0.019	0.000	0.000	0.000	0.000
9	A	9	THR	0	0.026	0.004	16.918	-0.020	-0.020	0.000	0.000	0.000	0.000
10	A	10	CYS	0	-0.028	0.004	19.029	-0.022	-0.022	0.000	0.000	0.000	0.000
11	A	11	CYS	0	-0.117	-0.047	20.896	0.015	0.015	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.091	0.031	24.568	0.005	0.005	0.000	0.000	0.000	0.000
13	A	13	THR	0	-0.059	-0.033	24.253	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	14	LEU	0	0.053	0.035	26.959	0.002	0.002	0.000	0.000	0.000	0.000
15	A	15	SER	0	-0.035	-0.014	28.559	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	16	PHE	0	0.027	0.012	30.567	0.003	0.003	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.910	0.947	31.996	0.010	0.010	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.011	0.016	33.384	0.002	0.002	0.000	0.000	0.000	0.000
19	A	19	PRO	0	-0.036	-0.027	36.020	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.962	0.986	38.502	0.022	0.022	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.895	-0.954	39.409	-0.024	-0.024	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.051	-0.018	39.648	0.002	0.002	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.953	0.961	41.619	0.024	0.024	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.990	0.987	43.245	0.022	0.022	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.068	0.037	42.570	0.000	0.000	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.893	0.974	41.150	0.014	0.014	0.000	0.000	0.000	0.000
27	A	27	HIS	0	0.114	0.047	40.233	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.121	-0.053	35.658	0.000	0.000	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.009	0.008	36.494	0.001	0.001	0.000	0.000	0.000	0.000
30	A	30	THR	0	0.005	0.009	36.855	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	31	PHE	0	0.003	-0.012	28.388	0.000	0.000	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.824	-0.921	34.204	0.022	0.022	0.000	0.000	0.000	0.000
33	A	33	ILE	0	-0.028	-0.023	31.190	0.003	0.003	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.849	0.907	32.106	-0.028	-0.028	0.000	0.000	0.000	0.000
35	A	35	GLN	0	0.074	0.038	33.400	0.006	0.006	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.022	0.024	29.692	0.004	0.004	0.000	0.000	0.000	0.000
37	A	37	ILE	0	-0.054	-0.040	28.732	0.006	0.006	0.000	0.000	0.000	0.000
38	A	38	MET	0	-0.082	-0.051	29.155	0.008	0.008	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.907	-0.927	31.419	0.043	0.043	0.000	0.000	0.000	0.000
40	A	40	TYR	0	-0.105	-0.049	21.039	0.009	0.009	0.000	0.000	0.000	0.000
41	A	41	GLY	0	-0.004	-0.014	24.944	0.004	0.004	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.056	0.011	26.031	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.019	0.009	20.566	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	44	HIS	1	0.863	0.905	21.500	-0.106	-0.106	0.000	0.000	0.000	0.000
45	A	45	SER	0	0.074	0.065	26.084	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	46	GLN	0	-0.012	-0.018	28.337	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.812	-0.913	25.988	0.093	0.093	0.000	0.000	0.000	0.000
48	A	48	TRP	0	0.002	0.016	29.023	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	49	CYS	0	-0.050	-0.045	31.500	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	50	ALA	0	-0.044	-0.008	31.304	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.793	0.882	27.183	-0.086	-0.086	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.037	0.040	33.338	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	53	ILE	0	-0.003	-0.014	36.241	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	54	VAL	0	0.006	0.015	31.201	0.003	0.003	0.000	0.000	0.000	0.000
55	A	55	ASN	0	0.029	-0.005	32.242	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	56	PRO	0	-0.013	0.003	29.280	0.000	0.000	0.000	0.000	0.000	0.000
57	A	57	THR	0	0.042	0.025	26.915	-0.008	-0.008	0.000	0.000	0.000	0.000
58	A	58	PHE	0	-0.014	-0.001	26.337	0.003	0.003	0.000	0.000	0.000	0.000
59	A	59	THR	0	0.059	0.006	22.841	-0.010	-0.010	0.000	0.000	0.000	0.000
60	A	60	VAL	0	-0.066	-0.021	24.444	0.004	0.004	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.956	0.965	19.261	0.031	0.031	0.000	0.000	0.000	0.000
62	A	62	MET	0	-0.083	-0.038	24.548	0.008	0.008	0.000	0.000	0.000	0.000
63	A	63	HIS	0	0.012	0.004	19.712	-0.020	-0.020	0.000	0.000	0.000	0.000
64	A	64	ALA	0	-0.005	-0.014	24.574	0.008	0.008	0.000	0.000	0.000	0.000
65	A	65	PRO	0	0.010	0.002	24.469	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.967	1.029	24.172	0.115	0.115	0.000	0.000	0.000	0.000
67	A	67	ASN	0	-0.037	-0.026	26.589	0.000	0.000	0.000	0.000	0.000	0.000
68	A	68	ALA	0	0.012	-0.008	29.546	0.004	0.004	0.000	0.000	0.000	0.000
69	A	69	PHE	0	-0.010	-0.004	31.635	0.002	0.002	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.022	0.033	33.748	0.005	0.005	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.000	0.005	34.800	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.001	-0.002	33.997	0.004	0.004	0.000	0.000	0.000	0.000
73	A	73	SER	0	0.019	-0.001	34.505	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.023	-0.005	32.362	0.003	0.003	0.000	0.000	0.000	0.000
75	A	75	ALA	0	-0.003	0.011	33.948	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	76	CYS	0	-0.052	-0.012	32.986	0.002	0.002	0.000	0.000	0.000	0.000
77	A	77	THR	0	-0.025	-0.018	35.028	0.000	0.000	0.000	0.000	0.000	0.000
78	A	78	PHE	0	0.004	-0.015	35.509	0.002	0.002	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.802	-0.920	37.389	0.003	0.003	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.759	-0.900	39.592	0.017	0.017	0.000	0.000	0.000	0.000
81	A	81	TYR	0	-0.046	-0.050	40.973	0.001	0.001	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.873	0.985	44.733	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.904	0.952	41.519	0.004	0.004	0.000	0.000	0.000	0.000
84	A	84	ILE	0	0.008	0.019	45.362	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.795	-0.911	44.246	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	86	LEU	0	0.001	-0.012	47.560	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	87	PRO	0	-0.042	-0.014	50.509	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	88	ALA	0	-0.018	-0.039	48.574	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.064	-0.040	48.972	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.010	0.003	46.165	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	91	ASN	0	-0.104	-0.043	45.368	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.787	-0.870	42.272	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	93	CYS	0	0.033	-0.015	44.169	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	94	PRO	0	0.067	0.056	44.676	0.000	0.000	0.000	0.000	0.000	0.000
95	A	95	PRO	0	-0.055	-0.049	46.534	0.001	0.001	0.000	0.000	0.000	0.000
96	A	96	SER	0	0.030	0.008	42.209	0.002	0.002	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.888	-0.962	41.089	-0.018	-0.018	0.000	0.000	0.000	0.000
98	A	98	MET	0	-0.095	-0.009	42.968	0.000	0.000	0.000	0.000	0.000	0.000
99	A	99	PHE	0	-0.019	-0.007	41.339	0.002	0.002	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.805	-0.881	37.017	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.031	-0.045	37.001	0.000	0.000	0.000	0.000	0.000	0.000
102	A	102	PRO	0	-0.047	0.031	32.292	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	103	THR	0	0.065	0.000	34.459	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	104	LYS	1	0.860	0.929	28.838	0.031	0.031	0.000	0.000	0.000	0.000
105	A	105	VAL	0	0.019	0.009	32.344	0.001	0.001	0.000	0.000	0.000	0.000
106	A	106	PHE	0	-0.002	-0.014	29.847	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	107	MET	0	0.032	0.032	28.990	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.054	-0.029	29.204	-0.007	-0.007	0.000	0.000	0.000	0.000
109	A	109	LYS	1	0.961	0.933	25.043	0.087	0.087	0.000	0.000	0.000	0.000
110	A	110	ASP	-1	-0.795	-0.911	23.407	-0.081	-0.081	0.000	0.000	0.000	0.000
111	A	111	ALA	0	-0.031	-0.001	21.329	0.007	0.007	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.866	-0.953	19.562	-0.130	-0.130	0.000	0.000	0.000	0.000
113	A	113	VAL	0	0.021	0.018	21.118	0.012	0.012	0.000	0.000	0.000	0.000
114	A	114	HIS	1	0.804	0.947	23.199	0.079	0.079	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.844	-0.928	21.691	-0.056	-0.056	0.000	0.000	0.000	0.000
116	A	116	TRP	0	-0.077	-0.046	25.908	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	117	GLN	0	0.032	0.024	24.133	0.004	0.004	0.000	0.000	0.000	0.000
118	A	118	PHE	0	-0.027	-0.003	27.758	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.086	0.027	29.946	0.003	0.003	0.000	0.000	0.000	0.000
120	A	120	TYR	0	-0.097	-0.037	31.938	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	121	GLY	0	0.038	0.000	34.155	0.004	0.004	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.998	-0.993	34.757	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.025	-0.011	35.206	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	124	THR	0	-0.006	-0.007	37.502	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	125	GLY	0	-0.004	0.013	39.265	0.000	0.000	0.000	0.000	0.000	0.000
126	A	126	HIS	1	0.788	0.890	39.654	-0.018	-0.018	0.000	0.000	0.000	0.000
127	A	127	GLY	0	0.092	0.054	36.575	0.002	0.002	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.024	-0.009	33.221	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	129	CYS	0	0.021	0.000	35.894	0.002	0.002	0.000	0.000	0.000	0.000
130	A	130	ASN	0	0.090	0.060	35.456	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	131	TRP	0	-0.065	-0.040	36.763	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	132	ALA	0	0.012	0.008	40.266	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	133	ASN	0	0.012	0.012	41.511	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	134	VAL	0	0.013	-0.015	44.341	0.000	0.000	0.000	0.000	0.000	0.000
135	A	135	ALA	0	-0.016	0.008	46.698	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	136	THR	0	-0.053	-0.017	42.143	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	137	GLN	0	-0.014	-0.023	40.054	0.002	0.002	0.000	0.000	0.000	0.000
138	A	138	PRO	0	-0.014	0.016	35.696	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	139	THR	0	0.015	0.030	36.527	0.001	0.001	0.000	0.000	0.000	0.000
140	A	140	LEU	0	-0.020	-0.018	31.809	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	141	TYR	0	-0.013	0.005	35.940	0.000	0.000	0.000	0.000	0.000	0.000
142	A	142	PHE	0	0.001	-0.013	30.678	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	143	PHE	0	0.037	-0.008	36.206	0.001	0.001	0.000	0.000	0.000	0.000
144	A	144	VAL	0	-0.068	-0.020	37.797	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	145	ALA	0	0.016	0.001	38.752	0.002	0.002	0.000	0.000	0.000	0.000
146	A	146	SER	0	-0.048	-0.018	38.678	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	147	THR	0	-0.022	-0.033	40.760	0.003	0.003	0.000	0.000	0.000	0.000
148	A	148	ASN	0	-0.081	-0.036	43.184	0.000	0.000	0.000	0.000	0.000	0.000
149	A	149	GLN	0	-0.035	-0.008	39.007	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	150	VAL	0	-0.007	-0.007	38.198	0.001	0.001	0.000	0.000	0.000	0.000
151	A	151	THR	0	-0.035	-0.008	39.313	0.000	0.000	0.000	0.000	0.000	0.000
152	A	152	MET	0	-0.011	-0.009	34.584	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	153	ALA	0	0.010	-0.005	35.953	0.003	0.003	0.000	0.000	0.000	0.000
154	A	154	ALA	0	-0.034	-0.030	35.558	0.003	0.003	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.862	-0.925	35.846	-0.024	-0.024	0.000	0.000	0.000	0.000
156	A	156	TRP	0	0.014	0.017	29.402	0.000	0.000	0.000	0.000	0.000	0.000
157	A	157	GLN	0	0.017	-0.009	28.273	0.006	0.006	0.000	0.000	0.000	0.000
158	A	158	CYS	0	-0.030	0.010	28.660	-0.007	-0.007	0.000	0.000	0.000	0.000
159	A	159	ILE	0	0.010	0.004	24.581	0.007	0.007	0.000	0.000	0.000	0.000
160	A	160	VAL	0	0.007	0.005	26.027	-0.008	-0.008	0.000	0.000	0.000	0.000
161	A	161	THR	0	-0.010	-0.011	20.934	0.008	0.008	0.000	0.000	0.000	0.000
162	A	162	MET	0	-0.028	0.011	24.232	-0.009	-0.009	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.037	0.014	19.350	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	164	VAL	0	-0.017	-0.016	23.079	-0.009	-0.009	0.000	0.000	0.000	0.000
165	A	165	ASP	-1	-0.888	-0.952	22.877	0.067	0.067	0.000	0.000	0.000	0.000
166	A	166	MET	0	-0.068	-0.027	24.689	-0.007	-0.007	0.000	0.000	0.000	0.000
167	A	167	GLY	0	0.104	0.067	26.587	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	168	PRO	0	-0.032	-0.019	28.220	0.006	0.006	0.000	0.000	0.000	0.000
169	A	169	VAL	0	0.001	0.003	30.765	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	170	ILE	0	-0.076	-0.025	34.046	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	171	ASP	-1	-0.900	-0.962	36.779	0.033	0.033	0.000	0.000	0.000	0.000
172	A	172	ARG	1	0.862	0.951	40.236	-0.023	-0.023	0.000	0.000	0.000	0.000
173	A	173	PHE	0	-0.007	0.007	40.520	0.002	0.002	0.000	0.000	0.000	0.000
174	A	174	GLU	-1	-0.855	-0.947	41.366	0.017	0.017	0.000	0.000	0.000	0.000
175	A	175	LEU	0	-0.022	-0.012	37.397	0.001	0.001	0.000	0.000	0.000	0.000
176	A	176	ASN	0	0.004	-0.016	40.946	0.000	0.000	0.000	0.000	0.000	0.000
177	A	177	PRO	0	-0.034	0.000	42.895	0.000	0.000	0.000	0.000	0.000	0.000
178	A	178	THR	0	0.029	0.001	42.179	0.000	0.000	0.000	0.000	0.000	0.000
179	A	179	MET	0	-0.008	0.004	44.753	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	180	THR	0	-0.006	0.004	48.320	0.001	0.001	0.000	0.000	0.000	0.000
181	A	181	TRP	0	-0.092	-0.067	51.575	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	182	PRO	0	0.037	0.016	55.025	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	183	ILE	0	0.006	-0.007	52.490	0.000	0.000	0.000	0.000	0.000	0.000
184	A	184	GLN	0	0.024	0.019	51.164	0.000	0.000	0.000	0.000	0.000	0.000
185	A	185	LEU	0	-0.041	-0.022	48.594	0.000	0.000	0.000	0.000	0.000	0.000
186	A	186	GLY	0	-0.004	-0.003	47.271	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.878	-0.931	45.426	-0.009	-0.009	0.000	0.000	0.000	0.000
188	A	188	THR	0	-0.030	-0.035	42.731	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	189	PHE	0	-0.032	0.003	44.269	0.001	0.001	0.000	0.000	0.000	0.000
190	A	190	ALA	0	0.047	0.007	40.908	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	191	ILE	0	-0.060	-0.011	42.870	0.002	0.002	0.000	0.000	0.000	0.000
192	A	192	ASP	-1	-0.920	-0.980	38.687	-0.017	-0.017	0.000	0.000	0.000	0.000
193	A	193	ARG	1	0.925	0.975	41.528	0.014	0.014	0.000	0.000	0.000	0.000
194	A	194	TYR	0	0.016	0.023	35.133	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	195	TYR	0	-0.050	-0.041	41.912	0.002	0.002	0.000	0.000	0.000	0.000
196	A	196	GLU	-1	-0.908	-0.982	43.811	-0.018	-0.018	0.000	0.000	0.000	0.000
197	A	197	ALA	0	-0.010	0.004	42.808	0.000	0.000	0.000	0.000	0.000	0.000
198	A	198	LYS	1	0.923	0.987	44.215	0.023	0.023	0.000	0.000	0.000	0.000
199	A	199	GLU	-1	-0.825	-0.931	45.195	-0.026	-0.026	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.015	-0.008	46.500	0.001	0.001	0.000	0.000	0.000	0.000
201	A	201	LYS	1	0.978	0.991	47.752	0.029	0.029	0.000	0.000	0.000	0.000
202	A	202	LEU	0	-0.102	-0.050	49.835	0.001	0.001	0.000	0.000	0.000	0.000
203	A	203	ASP	-1	-0.879	-0.959	51.533	-0.022	-0.022	0.000	0.000	0.000	0.000
204	A	204	GLY	0	-0.020	0.012	54.771	0.001	0.001	0.000	0.000	0.000	0.000
205	A	205	SER	0	0.025	0.025	51.958	0.001	0.001	0.000	0.000	0.000	0.000
206	A	206	THR	0	-0.015	-0.035	53.954	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	207	SER	0	-0.020	-0.018	54.119	0.000	0.000	0.000	0.000	0.000	0.000
208	A	208	MET	0	0.041	0.043	48.895	0.001	0.001	0.000	0.000	0.000	0.000
209	A	209	LEU	0	0.036	-0.012	51.831	0.000	0.000	0.000	0.000	0.000	0.000
210	A	210	SER	0	-0.103	-0.020	47.949	0.001	0.001	0.000	0.000	0.000	0.000
211	A	211	ILE	0	0.037	0.002	50.399	0.000	0.000	0.000	0.000	0.000	0.000
212	A	212	SER	0	-0.021	-0.025	50.667	0.001	0.001	0.000	0.000	0.000	0.000
213	A	213	TYR	0	-0.065	-0.043	50.913	0.000	0.000	0.000	0.000	0.000	0.000
214	A	214	ASN	0	0.018	0.013	53.857	0.001	0.001	0.000	0.000	0.000	0.000
215	A	215	PHE	0	-0.058	-0.026	48.552	0.000	0.000	0.000	0.000	0.000	0.000
216	A	216	GLY	0	0.032	0.005	52.433	0.001	0.001	0.000	0.000	0.000	0.000
217	A	217	GLY	0	0.043	0.027	54.552	0.001	0.001	0.000	0.000	0.000	0.000
218	A	218	PRO	0	-0.030	-0.020	54.673	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	219	VAL	0	0.043	0.035	53.011	0.000	0.000	0.000	0.000	0.000	0.000
220	A	220	LYS	1	0.916	0.965	54.847	0.008	0.008	0.000	0.000	0.000	0.000
221	A	221	HIS	0	-0.057	-0.015	50.036	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	222	SER	0	-0.018	-0.025	52.794	0.000	0.000	0.000	0.000	0.000	0.000
223	A	223	LYS	1	0.899	0.978	51.416	0.007	0.007	0.000	0.000	0.000	0.000
224	A	224	LYS	1	0.933	0.973	52.238	0.003	0.003	0.000	0.000	0.000	0.000
225	A	225	HIS	1	0.861	0.932	54.454	0.003	0.003	0.000	0.000	0.000	0.000
226	A	226	ALA	0	0.005	-0.002	50.307	0.000	0.000	0.000	0.000	0.000	0.000
227	A	227	ILE	0	0.059	0.036	51.749	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	228	SER	0	0.042	0.005	46.937	0.000	0.000	0.000	0.000	0.000	0.000
229	A	229	TYR	0	0.030	0.020	45.161	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	230	SER	0	-0.006	-0.007	46.024	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	231	ARG	1	0.898	0.948	47.812	0.009	0.009	0.000	0.000	0.000	0.000
232	A	232	ALA	0	0.023	0.024	51.060	0.000	0.000	0.000	0.000	0.000	0.000
233	A	233	VAL	0	0.006	0.012	48.419	0.000	0.000	0.000	0.000	0.000	0.000
234	A	234	MET	0	-0.034	-0.014	50.183	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	235	SER	0	-0.081	-0.040	52.922	0.000	0.000	0.000	0.000	0.000	0.000
236	A	236	ARG	1	0.908	0.961	55.862	0.002	0.002	0.000	0.000	0.000	0.000
237	A	237	ASN	0	0.024	-0.005	57.550	0.001	0.001	0.000	0.000	0.000	0.000
238	A	238	LEU	0	-0.003	0.023	58.955	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	239	GLY	0	0.013	0.004	58.914	0.000	0.000	0.000	0.000	0.000	0.000
240	A	240	TRP	0	-0.034	0.011	50.229	0.000	0.000	0.000	0.000	0.000	0.000
241	A	241	SER	0	0.030	0.002	54.971	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	242	GLY	0	0.080	0.041	51.622	0.001	0.001	0.000	0.000	0.000	0.000
243	A	243	THR	0	-0.039	-0.011	47.255	0.000	0.000	0.000	0.000	0.000	0.000
244	A	244	ILE	0	-0.008	0.013	45.118	0.001	0.001	0.000	0.000	0.000	0.000
245	A	245	SER	0	-0.005	0.007	41.219	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	246	GLY	0	0.032	-0.002	40.902	0.002	0.002	0.000	0.000	0.000	0.000
247	A	247	SER	0	-0.072	-0.032	37.320	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	248	VAL	0	0.018	0.013	39.019	0.003	0.003	0.000	0.000	0.000	0.000
249	A	249	LYS	1	0.935	0.968	34.021	0.035	0.035	0.000	0.000	0.000	0.000
250	A	250	SER	0	-0.035	-0.003	36.243	0.003	0.003	0.000	0.000	0.000	0.000
251	A	251	VAL	0	0.010	-0.016	36.083	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	252	SER	0	-0.014	-0.020	36.561	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	253	SER	0	0.056	0.038	36.040	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	254	LEU	0	0.029	0.003	32.249	0.001	0.001	0.000	0.000	0.000	0.000
255	A	255	PHE	0	-0.026	-0.001	36.481	0.000	0.000	0.000	0.000	0.000	0.000
256	A	256	CYS	0	-0.049	-0.018	39.664	0.003	0.003	0.000	0.000	0.000	0.000
257	A	257	THR	0	0.015	0.014	39.338	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	258	ALA	0	0.018	0.000	41.810	0.002	0.002	0.000	0.000	0.000	0.000
259	A	259	SER	0	0.007	0.017	42.950	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	260	PHE	0	-0.018	-0.011	42.037	0.002	0.002	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.003	0.012	46.407	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	262	ILE	0	-0.004	0.009	44.578	0.001	0.001	0.000	0.000	0.000	0.000
263	A	263	PHE	0	0.017	-0.019	48.693	0.000	0.000	0.000	0.000	0.000	0.000
264	A	264	PRO	0	-0.003	0.020	51.900	0.001	0.001	0.000	0.000	0.000	0.000
265	A	265	TRP	0	-0.057	-0.039	54.094	0.000	0.000	0.000	0.000	0.000	0.000
266	A	266	GLU	-1	-0.824	-0.944	57.078	-0.012	-0.012	0.000	0.000	0.000	0.000
267	A	267	CYM	-1	-0.757	-0.814	59.755	-0.013	-0.013	0.000	0.000	0.000	0.000
268	A	268	GLU	-1	-0.919	-1.002	60.328	-0.015	-0.015	0.000	0.000	0.000	0.000
269	A	269	ALA	0	-0.024	-0.020	59.223	0.000	0.000	0.000	0.000	0.000	0.000
270	A	270	PRO	0	0.008	0.033	56.862	0.001	0.001	0.000	0.000	0.000	0.000
271	A	271	PRO	0	-0.003	-0.015	59.198	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	272	THR	0	-0.067	-0.036	60.268	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	273	LEU	0	0.137	0.081	53.461	0.000	0.000	0.000	0.000	0.000	0.000
274	A	274	ARG	1	0.933	0.947	56.755	0.018	0.018	0.000	0.000	0.000	0.000
275	A	275	GLN	0	-0.009	-0.004	59.451	0.000	0.000	0.000	0.000	0.000	0.000
276	A	276	VAL	0	-0.010	-0.015	53.357	0.000	0.000	0.000	0.000	0.000	0.000
277	A	277	LEU	0	-0.021	-0.012	52.571	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	278	TRP	0	-0.005	0.002	55.398	0.000	0.000	0.000	0.000	0.000	0.000
279	A	279	GLY	0	-0.014	0.012	56.726	0.000	0.000	0.000	0.000	0.000	0.000
280	A	280	PRO	0	-0.010	-0.018	52.273	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	281	HIS	0	-0.027	-0.015	49.586	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	282	GLN	0	0.008	-0.001	42.026	0.001	0.001	0.000	0.000	0.000	0.000
283	A	283	ILE	0	-0.003	-0.004	45.180	0.000	0.000	0.000	0.000	0.000	0.000
284	A	284	MET	0	-0.065	-0.008	40.386	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	285	HIS	0	0.035	-0.010	40.032	0.001	0.001	0.000	0.000	0.000	0.000
286	A	286	GLY	0	0.036	0.023	38.612	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	287	ASP	-1	-0.873	-0.931	34.448	-0.053	-0.053	0.000	0.000	0.000	0.000
288	A	288	GLY	0	0.017	-0.001	36.618	0.000	0.000	0.000	0.000	0.000	0.000
289	A	289	GLN	0	-0.020	-0.021	34.004	0.000	0.000	0.000	0.000	0.000	0.000
290	A	290	PHE	0	-0.002	-0.001	38.698	0.000	0.000	0.000	0.000	0.000	0.000
291	A	291	GLU	-1	-0.846	-0.934	42.318	-0.023	-0.023	0.000	0.000	0.000	0.000
292	A	292	ILE	0	-0.046	-0.017	44.401	0.000	0.000	0.000	0.000	0.000	0.000
293	A	293	ALA	0	0.035	0.003	48.053	0.001	0.001	0.000	0.000	0.000	0.000
294	A	294	ILE	0	-0.060	-0.027	50.956	0.000	0.000	0.000	0.000	0.000	0.000
295	A	295	LYS	1	0.974	0.976	53.713	0.017	0.017	0.000	0.000	0.000	0.000
296	A	296	THR	0	-0.002	-0.027	56.995	0.000	0.000	0.000	0.000	0.000	0.000
297	A	297	ARG	1	0.885	0.927	60.387	0.011	0.011	0.000	0.000	0.000	0.000
298	A	298	LEU	0	-0.055	-0.030	63.042	0.000	0.000	0.000	0.000	0.000	0.000
299	A	299	HIS	0	-0.034	0.015	56.701	0.000	0.000	0.000	0.000	0.000	0.000
300	A	300	SER	0	-0.011	0.013	58.231	0.000	0.000	0.000	0.000	0.000	0.000
301	A	301	ALA	0	0.029	0.051	56.246	0.000	0.000	0.000	0.000	0.000	0.000
302	A	302	ALA	0	0.023	0.032	58.332	0.001	0.001	0.000	0.000	0.000	0.000
303	A	303	THR	0	-0.038	-0.033	55.708	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.053	-0.034	56.713	0.000	0.000	0.000	0.000	0.000	0.000
305	A	305	GLU	-1	-0.903	-0.937	59.106	-0.007	-0.007	0.000	0.000	0.000	0.000
306	A	306	GLU	-1	-0.876	-0.952	57.580	-0.012	-0.012	0.000	0.000	0.000	0.000
307	A	307	GLY	0	-0.010	0.002	59.295	0.000	0.000	0.000	0.000	0.000	0.000
308	A	308	PHE	0	-0.038	-0.011	59.799	0.000	0.000	0.000	0.000	0.000	0.000
309	A	309	GLY	0	0.112	0.038	57.665	0.000	0.000	0.000	0.000	0.000	0.000
310	A	310	ARG	1	0.755	0.858	54.673	0.015	0.015	0.000	0.000	0.000	0.000
311	A	311	LEU	0	-0.016	0.009	47.132	0.000	0.000	0.000	0.000	0.000	0.000
312	A	312	GLY	0	0.032	0.013	51.870	0.000	0.000	0.000	0.000	0.000	0.000
313	A	313	ILE	0	-0.040	-0.015	46.768	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	314	LEU	0	0.040	0.029	50.167	0.000	0.000	0.000	0.000	0.000	0.000
315	A	315	PRO	0	-0.027	-0.013	49.483	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	316	LEU	0	-0.008	-0.003	48.049	0.001	0.001	0.000	0.000	0.000	0.000
317	A	317	SER	0	-0.041	-0.015	47.439	0.001	0.001	0.000	0.000	0.000	0.000
318	A	318	GLY	0	0.018	-0.005	47.846	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	319	PRO	0	-0.034	-0.031	46.354	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	320	ILE	0	0.031	0.032	44.448	0.002	0.002	0.000	0.000	0.000	0.000
321	A	321	ALA	0	-0.007	-0.019	43.848	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	322	PRO	0	-0.041	-0.011	42.202	0.002	0.002	0.000	0.000	0.000	0.000
323	A	323	ASP	-1	-0.840	-0.930	45.443	-0.034	-0.034	0.000	0.000	0.000	0.000
324	A	324	ALA	0	-0.026	-0.005	44.344	0.001	0.001	0.000	0.000	0.000	0.000
325	A	325	HIS	0	-0.121	-0.052	42.367	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	326	VAL	0	0.032	0.022	44.618	0.002	0.002	0.000	0.000	0.000	0.000
327	A	327	GLY	0	0.001	-0.004	44.584	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	328	SER	0	-0.080	-0.056	45.801	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	329	TYR	0	-0.017	0.001	39.809	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	330	GLU	-1	-0.738	-0.870	41.758	-0.028	-0.028	0.000	0.000	0.000	0.000
331	A	331	PHE	0	-0.006	-0.011	40.432	-0.003	-0.003	0.000	0.000	0.000	0.000
332	A	332	ILE	0	0.028	0.022	38.347	0.003	0.003	0.000	0.000	0.000	0.000
333	A	333	VAL	0	-0.041	-0.015	40.051	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	334	HIS	0	-0.036	-0.026	37.305	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	335	ILE	0	-0.029	-0.007	41.003	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	336	ASN	0	0.014	-0.002	37.762	0.000	0.000	0.000	0.000	0.000	0.000
337	A	337	THR	0	-0.028	-0.005	39.800	0.002	0.002	0.000	0.000	0.000	0.000
338	A	338	TRP	0	-0.005	-0.011	42.801	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	339	ARG	1	0.956	0.992	40.706	0.023	0.023	0.000	0.000	0.000	0.000
340	A	340	PRO	0	-0.021	-0.019	47.444	0.000	0.000	0.000	0.000	0.000	0.000
341	A	341	ASP	-1	-0.769	-0.906	51.058	-0.013	-0.013	0.000	0.000	0.000	0.000
342	A	342	SER	0	-0.099	-0.035	53.791	0.000	0.000	0.000	0.000	0.000	0.000
343	A	343	GLN	0	-0.056	-0.018	56.575	0.000	0.000	0.000	0.000	0.000	0.000
344	A	344	VAL	0	0.000	0.001	58.830	0.000	0.000	0.000	0.000	0.000	0.000
345	A	345	HIS	0	0.010	-0.019	57.794	0.000	0.000	0.000	0.000	0.000	0.000
346	A	346	PRO	0	-0.020	0.001	61.596	0.000	0.000	0.000	0.000	0.000	0.000
347	A	347	PRO	0	0.035	0.000	61.375	0.000	0.000	0.000	0.000	0.000	0.000
348	A	348	MET	0	-0.031	-0.005	60.960	0.000	0.000	0.000	0.000	0.000	0.000
349	A	349	PHE	0	-0.016	-0.010	62.755	0.000	0.000	0.000	0.000	0.000	0.000
350	A	350	SER	0	0.048	0.004	65.964	0.000	0.000	0.000	0.000	0.000	0.000
351	A	351	SER	0	-0.046	-0.019	64.550	0.000	0.000	0.000	0.000	0.000	0.000
352	A	352	SER	0	-0.005	0.003	64.014	0.000	0.000	0.000	0.000	0.000	0.000
353	A	353	GLU	-1	-0.764	-0.845	60.228	0.000	0.000	0.000	0.000	0.000	0.000
354	A	354	LEU	0	-0.018	-0.028	63.625	0.001	0.001	0.000	0.000	0.000	0.000
355	A	355	TYR	0	-0.097	-0.050	60.804	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	356	ASN	0	0.055	0.017	65.004	0.001	0.001	0.000	0.000	0.000	0.000
357	A	357	TRP	0	-0.003	0.016	62.062	0.000	0.000	0.000	0.000	0.000	0.000
358	A	358	PHE	0	0.041	-0.003	65.429	0.000	0.000	0.000	0.000	0.000	0.000
359	A	359	THR	0	-0.027	-0.020	67.945	0.000	0.000	0.000	0.000	0.000	0.000
360	A	360	LEU	0	-0.028	0.003	71.287	0.000	0.000	0.000	0.000	0.000	0.000
361	A	361	THR	0	0.063	0.022	73.466	0.000	0.000	0.000	0.000	0.000	0.000
362	A	362	ASN	0	-0.069	-0.038	76.287	0.000	0.000	0.000	0.000	0.000	0.000
363	A	363	LEU	0	0.044	0.025	76.194	0.000	0.000	0.000	0.000	0.000	0.000
364	A	364	LYS	1	0.834	0.920	77.676	-0.003	-0.003	0.000	0.000	0.000	0.000
365	A	365	PRO	0	-0.027	-0.013	78.637	0.000	0.000	0.000	0.000	0.000	0.000
366	A	366	ASP	-1	-0.746	-0.861	80.506	0.005	0.005	0.000	0.000	0.000	0.000
367	A	367	ALA	0	-0.026	-0.022	81.504	0.000	0.000	0.000	0.000	0.000	0.000
368	A	368	ASN	0	-0.065	-0.034	84.552	0.000	0.000	0.000	0.000	0.000	0.000
369	A	369	THR	0	-0.016	-0.027	83.309	0.000	0.000	0.000	0.000	0.000	0.000
370	A	370	GLY	0	-0.009	0.003	84.393	0.000	0.000	0.000	0.000	0.000	0.000
371	A	371	VAL	0	-0.025	-0.014	79.751	0.000	0.000	0.000	0.000	0.000	0.000
372	A	372	VAL	0	-0.012	0.007	75.948	0.000	0.000	0.000	0.000	0.000	0.000
373	A	373	ASN	0	-0.002	0.006	74.341	0.000	0.000	0.000	0.000	0.000	0.000
374	A	374	PHE	0	-0.008	-0.013	71.167	0.000	0.000	0.000	0.000	0.000	0.000
375	A	375	ASP	-1	-0.779	-0.911	67.477	0.008	0.008	0.000	0.000	0.000	0.000
376	A	376	ILE	0	-0.065	-0.018	64.955	0.000	0.000	0.000	0.000	0.000	0.000
377	A	377	PRO	0	-0.014	-0.016	61.426	0.000	0.000	0.000	0.000	0.000	0.000
378	A	378	GLY	0	0.140	0.080	60.468	0.000	0.000	0.000	0.000	0.000	0.000
379	A	379	TYR	0	-0.037	0.017	56.353	0.001	0.001	0.000	0.000	0.000	0.000
380	A	380	ILE	0	0.011	0.012	57.115	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	381	HIS	0	-0.028	-0.044	56.950	0.000	0.000	0.000	0.000	0.000	0.000
382	A	382	ASP	-1	-0.885	-0.945	58.622	0.002	0.002	0.000	0.000	0.000	0.000
383	A	383	PHE	0	-0.036	-0.004	61.096	0.000	0.000	0.000	0.000	0.000	0.000
384	A	384	ALA	0	0.057	-0.001	64.111	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	385	SER	0	-0.017	0.005	66.195	0.000	0.000	0.000	0.000	0.000	0.000
386	A	386	LYS	1	0.963	0.964	67.492	-0.007	-0.007	0.000	0.000	0.000	0.000
387	A	387	ASP	-1	-0.886	-0.921	71.671	0.005	0.005	0.000	0.000	0.000	0.000
388	A	388	ALA	0	-0.020	-0.026	73.363	0.000	0.000	0.000	0.000	0.000	0.000
389	A	389	THR	0	-0.030	-0.002	73.125	0.000	0.000	0.000	0.000	0.000	0.000
390	A	390	VAL	0	-0.029	-0.008	67.566	0.000	0.000	0.000	0.000	0.000	0.000
391	A	391	THR	0	-0.011	0.007	69.479	0.000	0.000	0.000	0.000	0.000	0.000
392	A	392	LEU	0	-0.019	-0.018	63.323	0.000	0.000	0.000	0.000	0.000	0.000
393	A	393	ALA	0	-0.018	0.005	65.634	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	394	SER	0	-0.029	-0.019	61.328	0.000	0.000	0.000	0.000	0.000	0.000
395	A	395	ASN	0	-0.040	-0.036	60.840	0.000	0.000	0.000	0.000	0.000	0.000
396	A	396	PRO	0	0.073	0.043	57.419	0.000	0.000	0.000	0.000	0.000	0.000
397	A	397	LEU	0	-0.013	0.023	56.419	0.000	0.000	0.000	0.000	0.000	0.000
398	A	398	SER	0	0.000	-0.011	56.624	0.000	0.000	0.000	0.000	0.000	0.000
399	A	399	TRP	0	0.012	-0.003	54.733	0.000	0.000	0.000	0.000	0.000	0.000
400	A	400	LEU	0	0.038	0.001	50.099	0.000	0.000	0.000	0.000	0.000	0.000
401	A	401	VAL	0	-0.001	-0.002	51.661	0.001	0.001	0.000	0.000	0.000	0.000
402	A	402	ALA	0	0.026	0.009	52.353	0.001	0.001	0.000	0.000	0.000	0.000
403	A	403	ALA	0	-0.078	-0.015	49.359	0.000	0.000	0.000	0.000	0.000	0.000
404	A	404	THR	0	-0.007	-0.022	47.115	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	405	GLY	0	-0.087	-0.035	46.146	0.000	0.000	0.000	0.000	0.000	0.000
406	A	406	TRP	0	0.040	0.015	43.968	0.001	0.001	0.000	0.000	0.000	0.000
407	A	407	HIS	0	0.011	-0.002	48.697	-0.001	-0.001	0.000	0.000	0.000	0.000
408	A	408	TYR	0	0.042	0.032	51.362	0.000	0.000	0.000	0.000	0.000	0.000
409	A	409	GLY	0	-0.009	-0.021	53.276	-0.001	-0.001	0.000	0.000	0.000	0.000
410	A	410	GLU	-1	-0.910	-0.955	56.020	0.009	0.009	0.000	0.000	0.000	0.000
411	A	411	VAL	0	-0.030	-0.006	59.857	-0.001	-0.001	0.000	0.000	0.000	0.000
412	A	412	ASP	-1	-0.830	-0.926	62.412	0.006	0.006	0.000	0.000	0.000	0.000
413	A	413	LEU	0	0.021	0.011	64.815	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	414	CYS	0	-0.075	-0.056	67.742	0.000	0.000	0.000	0.000	0.000	0.000
415	A	415	ILE	0	0.028	0.037	70.286	0.000	0.000	0.000	0.000	0.000	0.000
416	A	416	SER	0	-0.040	-0.045	73.116	0.000	0.000	0.000	0.000	0.000	0.000
417	A	417	TRP	0	-0.004	0.034	76.288	0.000	0.000	0.000	0.000	0.000	0.000
418	A	418	SER	0	0.000	-0.004	78.879	0.000	0.000	0.000	0.000	0.000	0.000
419	A	419	ARG	1	0.918	0.971	82.376	-0.004	-0.004	0.000	0.000	0.000	0.000
420	A	420	SER	0	-0.047	-0.021	85.532	0.000	0.000	0.000	0.000	0.000	0.000
421	A	421	LYS	1	0.925	0.957	87.786	-0.003	-0.003	0.000	0.000	0.000	0.000
422	A	422	GLN	0	0.073	0.044	91.278	0.000	0.000	0.000	0.000	0.000	0.000
423	A	423	ALA	0	0.026	-0.005	92.471	0.000	0.000	0.000	0.000	0.000	0.000
424	A	424	GLN	0	-0.011	-0.005	93.533	0.000	0.000	0.000	0.000	0.000	0.000
425	A	425	ALA	0	0.013	0.012	94.840	0.000	0.000	0.000	0.000	0.000	0.000
426	A	426	GLN	0	-0.094	-0.035	88.920	0.000	0.000	0.000	0.000	0.000	0.000
427	A	427	GLU	-1	-0.875	-0.944	90.003	0.004	0.004	0.000	0.000	0.000	0.000
428	A	428	GLY	0	0.013	-0.007	86.959	0.000	0.000	0.000	0.000	0.000	0.000
429	A	429	SER	0	-0.025	-0.033	84.370	0.000	0.000	0.000	0.000	0.000	0.000
430	A	430	VAL	0	-0.005	0.009	78.150	0.000	0.000	0.000	0.000	0.000	0.000
431	A	431	SER	0	-0.019	-0.015	78.504	0.000	0.000	0.000	0.000	0.000	0.000
432	A	432	ILE	0	-0.027	0.009	72.539	0.000	0.000	0.000	0.000	0.000	0.000
433	A	433	THR	0	0.013	0.009	72.933	0.000	0.000	0.000	0.000	0.000	0.000
434	A	434	THR	0	0.026	0.032	66.570	0.000	0.000	0.000	0.000	0.000	0.000
435	A	435	ASN	0	-0.061	-0.034	68.190	0.001	0.001	0.000	0.000	0.000	0.000
436	A	436	TYR	0	-0.006	0.012	59.847	0.000	0.000	0.000	0.000	0.000	0.000
437	A	437	ARG	1	0.940	0.987	63.568	-0.015	-0.015	0.000	0.000	0.000	0.000
438	A	438	ASP	-1	-0.936	-0.993	65.217	0.012	0.012	0.000	0.000	0.000	0.000
439	A	439	TRP	0	-0.071	-0.034	67.528	0.000	0.000	0.000	0.000	0.000	0.000
440	A	440	GLY	0	0.097	0.065	70.984	0.000	0.000	0.000	0.000	0.000	0.000
441	A	441	ALA	0	-0.017	-0.020	71.935	0.000	0.000	0.000	0.000	0.000	0.000
442	A	442	TYR	0	-0.020	-0.018	64.759	0.000	0.000	0.000	0.000	0.000	0.000
443	A	443	TRP	0	-0.016	-0.013	69.277	0.000	0.000	0.000	0.000	0.000	0.000
444	A	444	GLN	0	0.047	0.030	70.197	0.000	0.000	0.000	0.000	0.000	0.000
445	A	445	GLY	0	-0.010	-0.008	72.100	0.000	0.000	0.000	0.000	0.000	0.000
446	A	446	GLN	0	0.047	0.020	74.996	0.000	0.000	0.000	0.000	0.000	0.000
447	A	447	ALA	0	0.016	0.008	78.113	0.000	0.000	0.000	0.000	0.000	0.000
448	A	448	ARG	1	0.854	0.936	76.263	-0.006	-0.006	0.000	0.000	0.000	0.000
449	A	449	ILE	0	0.070	0.035	82.385	0.000	0.000	0.000	0.000	0.000	0.000
450	A	450	TYR	0	-0.032	-0.033	85.419	0.000	0.000	0.000	0.000	0.000	0.000
451	A	451	ASP	-1	-0.859	-0.888	82.264	0.004	0.004	0.000	0.000	0.000	0.000
452	A	452	LEU	0	-0.043	-0.062	81.198	0.000	0.000	0.000	0.000	0.000	0.000
453	A	453	ARG	1	0.956	0.959	77.470	-0.003	-0.003	0.000	0.000	0.000	0.000
454	A	454	ARG	1	0.803	0.924	74.291	-0.005	-0.005	0.000	0.000	0.000	0.000
455	A	455	THR	0	0.039	0.003	70.141	0.000	0.000	0.000	0.000	0.000	0.000
456	A	456	GLU	-1	-0.884	-0.949	69.024	0.006	0.006	0.000	0.000	0.000	0.000
457	A	457	ALA	0	-0.021	0.009	65.606	0.000	0.000	0.000	0.000	0.000	0.000
458	A	458	GLU	-1	-0.906	-0.951	62.922	0.009	0.009	0.000	0.000	0.000	0.000
459	A	459	ILE	0	0.005	-0.013	57.096	0.000	0.000	0.000	0.000	0.000	0.000
460	A	460	PRO	0	-0.020	-0.020	56.465	0.001	0.001	0.000	0.000	0.000	0.000
461	A	461	ILE	0	-0.096	-0.030	54.171	0.001	0.001	0.000	0.000	0.000	0.000
462	A	462	PHE	0	0.015	0.020	51.293	0.000	0.000	0.000	0.000	0.000	0.000
463	A	463	LEU	0	-0.010	0.006	47.363	0.000	0.000	0.000	0.000	0.000	0.000
464	A	464	GLY	0	0.045	0.025	50.638	-0.001	-0.001	0.000	0.000	0.000	0.000
465	A	465	SER	0	0.018	0.015	50.649	-0.001	-0.001	0.000	0.000	0.000	0.000
466	A	466	TYR	0	0.053	0.020	51.324	-0.001	-0.001	0.000	0.000	0.000	0.000
467	A	467	ALA	0	0.015	-0.018	53.167	-0.001	-0.001	0.000	0.000	0.000	0.000
468	A	468	GLY	0	-0.029	-0.011	54.356	0.001	0.001	0.000	0.000	0.000	0.000
469	A	469	ALA	0	-0.009	-0.019	54.876	0.001	0.001	0.000	0.000	0.000	0.000
470	A	470	THR	0	0.027	0.019	49.939	0.001	0.001	0.000	0.000	0.000	0.000
471	A	471	PRO	0	-0.080	0.030	53.348	0.001	0.001	0.000	0.000	0.000	0.000
472	A	472	SER	0	0.079	0.014	55.718	-0.001	-0.001	0.000	0.000	0.000	0.000
473	A	473	GLY	0	-0.006	-0.012	57.229	0.000	0.000	0.000	0.000	0.000	0.000
474	A	474	ALA	0	-0.037	-0.063	56.746	0.000	0.000	0.000	0.000	0.000	0.000
475	A	475	LEU	0	-0.020	-0.027	59.025	0.000	0.000	0.000	0.000	0.000	0.000
476	A	476	GLY	0	0.035	0.029	61.854	0.000	0.000	0.000	0.000	0.000	0.000
477	A	477	LYS	1	0.887	0.944	63.983	-0.011	-0.011	0.000	0.000	0.000	0.000
478	A	478	GLN	0	0.071	0.036	65.435	0.000	0.000	0.000	0.000	0.000	0.000
479	A	479	ASN	0	-0.022	-0.015	69.359	-0.001	-0.001	0.000	0.000	0.000	0.000
480	A	480	TYR	0	0.007	-0.023	70.585	0.000	0.000	0.000	0.000	0.000	0.000
481	A	481	VAL	0	0.052	0.018	74.808	0.000	0.000	0.000	0.000	0.000	0.000
482	A	482	ARG	0	0.043	0.032	75.620	0.000	0.000	0.000	0.000	0.000	0.000
483	A	483	ILE	0	0.009	-0.020	80.194	0.000	0.000	0.000	0.000	0.000	0.000
484	A	484	SER	0	-0.080	-0.022	83.087	0.000	0.000	0.000	0.000	0.000	0.000
485	A	485	ILE	0	0.015	0.058	84.336	0.000	0.000	0.000	0.000	0.000	0.000
486	A	486	VAL	0	-0.002	-0.016	80.135	0.000	0.000	0.000	0.000	0.000	0.000
487	A	487	ASN	0	0.173	0.049	83.441	0.000	0.000	0.000	0.000	0.000	0.000
488	A	488	ALA	0	-0.009	0.043	84.467	0.000	0.000	0.000	0.000	0.000	0.000
489	A	489	LYS	1	0.764	0.860	85.401	-0.003	-0.003	0.000	0.000	0.000	0.000
490	A	490	ASP	-1	-0.780	-0.928	80.580	0.003	0.003	0.000	0.000	0.000	0.000
491	A	491	ILE	0	-0.078	-0.008	81.631	0.000	0.000	0.000	0.000	0.000	0.000
492	A	492	VAL	0	-0.041	-0.010	76.367	0.000	0.000	0.000	0.000	0.000	0.000
493	A	493	ALA	0	-0.016	-0.011	76.947	0.000	0.000	0.000	0.000	0.000	0.000
494	A	494	LEU	0	-0.062	-0.047	71.890	0.000	0.000	0.000	0.000	0.000	0.000
495	A	495	ARG	1	0.957	0.998	72.132	-0.002	-0.002	0.000	0.000	0.000	0.000
496	A	496	VAL	0	-0.021	-0.022	67.381	0.000	0.000	0.000	0.000	0.000	0.000
497	A	497	CYM	-1	-0.812	-0.889	67.910	0.002	0.002	0.000	0.000	0.000	0.000
498	A	498	LEU	0	-0.019	0.011	61.424	0.000	0.000	0.000	0.000	0.000	0.000
499	A	499	ARG	1	0.920	0.961	64.439	-0.004	-0.004	0.000	0.000	0.000	0.000
500	A	500	PRO	0	-0.017	-0.030	58.956	0.001	0.001	0.000	0.000	0.000	0.000
501	A	501	LYS	1	0.917	0.969	60.948	-0.007	-0.007	0.000	0.000	0.000	0.000
502	A	502	SER	0	-0.044	-0.025	56.235	0.000	0.000	0.000	0.000	0.000	0.000
503	A	503	ILE	0	-0.048	-0.003	54.240	0.001	0.001	0.000	0.000	0.000	0.000
504	A	504	LYS	1	0.915	0.962	49.722	-0.010	-0.010	0.000	0.000	0.000	0.000
505	A	505	PHE	0	0.035	0.000	49.211	0.000	0.000	0.000	0.000	0.000	0.000
506	A	506	TRP	0	-0.004	-0.003	43.833	-0.001	-0.001	0.000	0.000	0.000	0.000
507	A	507	GLY	0	0.048	0.037	42.680	0.000	0.000	0.000	0.000	0.000	0.000
508	A	508	ARG	1	0.897	0.964	40.527	0.005	0.005	0.000	0.000	0.000	0.000
509	A	509	SER	0	0.068	0.027	42.601	0.000	0.000	0.000	0.000	0.000	0.000
510	A	510	ALA	0	0.014	-0.005	45.012	-0.001	-0.001	0.000	0.000	0.000	0.000
511	A	511	THR	0	0.008	-0.010	47.830	0.001	0.001	0.000	0.000	0.000	0.000
512	A	512	LEU	0	-0.050	-0.034	47.310	-0.001	-0.001	0.000	0.000	0.000	0.000
513	A	513	PHE	-1	-0.836	-0.909	51.685	-0.002	-0.002	0.000	0.000	0.000	0.000

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