FMO DATABASE

FMODB ID: K9373

Calculation Name: 2EPG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2EPG

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SHE5

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	447
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8514447.964597
FMO2-HF: Nuclear repulsion	8343340.024488
FMO2-HF: Total energy	-171107.940109
FMO2-MP2: Total energy	-171614.195319

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.
-8.682	-2.924	3.711	-3.903	-5.567	-0.02

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 : -0.048 / q_NPA : -0.026

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

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

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

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

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	PHE	0	0.014	-0.002	2.799	-5.697	-2.201	2.238	-2.354	-3.380	0.003
4	A	4	GLU	-1	-0.824	-0.893	2.617	-4.189	-1.988	1.474	-1.542	-2.133	-0.023
5	A	5	LYS	1	0.904	0.950	4.585	0.176	0.237	-0.001	-0.007	-0.054	0.000
6	A	6	ILE	0	0.021	0.013	7.491	-0.033	-0.033	0.000	0.000	0.000	0.000
7	A	7	ALA	0	-0.002	0.002	10.914	-0.038	-0.038	0.000	0.000	0.000	0.000
8	A	8	PRO	0	-0.023	-0.029	12.345	-0.006	-0.006	0.000	0.000	0.000	0.000
9	A	9	TYR	0	-0.040	-0.004	13.393	0.009	0.009	0.000	0.000	0.000	0.000
10	A	10	THR	0	-0.023	0.000	12.426	0.059	0.059	0.000	0.000	0.000	0.000
11	A	11	TYR	0	-0.011	-0.010	6.379	-0.196	-0.196	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.812	0.869	7.812	-0.615	-0.615	0.000	0.000	0.000	0.000
13	A	13	ILE	0	0.008	0.004	7.290	0.406	0.406	0.000	0.000	0.000	0.000
14	A	14	PRO	0	-0.004	0.008	6.693	-0.295	-0.295	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.890	0.939	9.504	-0.244	-0.244	0.000	0.000	0.000	0.000
16	A	16	GLN	0	0.011	0.000	7.375	-0.094	-0.094	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.004	-0.010	11.607	0.025	0.025	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.813	0.867	14.016	-0.170	-0.170	0.000	0.000	0.000	0.000
19	A	19	MET	0	-0.046	0.025	11.851	0.011	0.011	0.000	0.000	0.000	0.000
20	A	20	ARG	1	0.859	0.906	16.248	-0.226	-0.226	0.000	0.000	0.000	0.000
21	A	21	VAL	0	-0.010	0.003	17.139	-0.028	-0.028	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.746	-0.869	12.677	0.559	0.559	0.000	0.000	0.000	0.000
23	A	23	ALA	0	-0.032	-0.019	12.319	-0.066	-0.066	0.000	0.000	0.000	0.000
24	A	24	VAL	0	-0.018	-0.013	11.825	0.102	0.102	0.000	0.000	0.000	0.000
25	A	25	PHE	0	0.000	-0.001	7.982	-0.048	-0.048	0.000	0.000	0.000	0.000
26	A	26	PHE	0	0.028	0.006	12.364	-0.024	-0.024	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.002	-0.004	11.740	0.030	0.030	0.000	0.000	0.000	0.000
28	A	28	SER	0	0.027	-0.017	13.033	-0.040	-0.040	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.886	0.943	7.756	0.240	0.240	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.844	-0.928	12.647	0.221	0.221	0.000	0.000	0.000	0.000
31	A	31	ILE	0	-0.002	0.003	14.549	0.047	0.047	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.002	-0.004	7.774	0.076	0.076	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.818	0.905	10.808	-0.340	-0.340	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.847	-0.906	12.593	0.485	0.485	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.003	-0.015	10.945	0.039	0.039	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.874	-0.919	8.002	0.830	0.830	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.009	0.011	9.987	0.016	0.016	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.940	-0.956	13.099	0.510	0.510	0.000	0.000	0.000	0.000
39	A	39	ASN	0	-0.094	-0.061	10.073	0.000	0.000	0.000	0.000	0.000	0.000
40	A	40	TYR	0	0.013	0.002	5.917	0.400	0.400	0.000	0.000	0.000	0.000
41	A	41	ALA	0	0.041	0.028	10.368	-0.062	-0.062	0.000	0.000	0.000	0.000
42	A	42	SER	0	0.011	-0.005	13.412	-0.023	-0.023	0.000	0.000	0.000	0.000
43	A	43	LEU	0	0.034	0.017	8.634	-0.073	-0.073	0.000	0.000	0.000	0.000
44	A	44	GLN	0	0.006	0.005	11.563	0.017	0.017	0.000	0.000	0.000	0.000
45	A	45	GLN	0	-0.013	-0.017	12.864	-0.107	-0.107	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.001	0.001	13.294	-0.071	-0.071	0.000	0.000	0.000	0.000
47	A	47	MET	0	-0.020	-0.010	9.331	0.018	0.018	0.000	0.000	0.000	0.000
48	A	48	ASN	0	0.032	0.010	14.251	-0.054	-0.054	0.000	0.000	0.000	0.000
49	A	49	VAL	0	0.008	0.023	17.552	-0.061	-0.061	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.027	0.023	16.052	-0.047	-0.047	0.000	0.000	0.000	0.000
51	A	51	THR	0	-0.053	-0.028	17.860	-0.042	-0.042	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.010	0.013	19.952	-0.043	-0.043	0.000	0.000	0.000	0.000
53	A	53	PRO	0	-0.009	-0.022	23.261	0.003	0.003	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.095	0.045	25.926	0.005	0.005	0.000	0.000	0.000	0.000
55	A	55	ILE	0	-0.055	-0.017	19.952	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	56	VAL	0	-0.039	-0.025	22.971	-0.008	-0.008	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.841	-0.883	17.053	0.318	0.318	0.000	0.000	0.000	0.000
58	A	58	PRO	0	-0.025	-0.008	15.782	-0.034	-0.034	0.000	0.000	0.000	0.000
59	A	59	ALA	0	0.054	0.012	16.523	-0.029	-0.029	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.022	-0.013	16.171	0.056	0.056	0.000	0.000	0.000	0.000
61	A	61	ALA	0	-0.012	-0.006	15.280	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	62	MET	0	-0.018	0.016	16.412	0.003	0.003	0.000	0.000	0.000	0.000
63	A	63	PRO	0	0.025	0.012	16.636	0.042	0.042	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.739	-0.885	17.693	0.309	0.309	0.000	0.000	0.000	0.000
65	A	65	ILE	0	-0.110	-0.035	14.931	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	66	HIS	0	-0.032	-0.031	17.512	0.013	0.013	0.000	0.000	0.000	0.000
67	A	67	TRP	0	0.056	0.023	18.537	-0.019	-0.019	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.008	-0.002	19.754	-0.039	-0.039	0.000	0.000	0.000	0.000
69	A	69	TYR	0	-0.003	0.016	22.293	0.007	0.007	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.019	0.012	22.396	-0.015	-0.015	0.000	0.000	0.000	0.000
71	A	71	PHE	0	0.011	0.008	20.573	0.035	0.035	0.000	0.000	0.000	0.000
72	A	72	PRO	0	0.018	0.024	17.123	-0.027	-0.027	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.011	-0.008	19.847	-0.043	-0.043	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.064	0.034	20.230	0.038	0.038	0.000	0.000	0.000	0.000
75	A	75	GLY	0	-0.025	-0.004	19.830	0.034	0.034	0.000	0.000	0.000	0.000
76	A	76	VAL	0	-0.020	-0.024	20.449	-0.042	-0.042	0.000	0.000	0.000	0.000
77	A	77	ALA	0	0.009	0.000	20.846	0.033	0.033	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.027	0.038	22.814	-0.023	-0.023	0.000	0.000	0.000	0.000
79	A	79	PHE	0	-0.004	0.000	23.784	0.014	0.014	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.704	-0.841	26.990	0.113	0.113	0.000	0.000	0.000	0.000
81	A	81	PRO	0	-0.061	-0.037	29.356	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.861	-0.911	32.385	0.084	0.084	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.935	-0.952	26.912	0.110	0.110	0.000	0.000	0.000	0.000
84	A	84	GLY	0	-0.028	-0.018	28.904	0.007	0.007	0.000	0.000	0.000	0.000
85	A	85	GLY	0	-0.025	0.007	28.230	0.007	0.007	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.050	-0.030	26.991	-0.012	-0.012	0.000	0.000	0.000	0.000
87	A	87	VAL	0	0.023	-0.001	29.300	0.005	0.005	0.000	0.000	0.000	0.000
88	A	88	SER	0	-0.008	-0.029	27.226	0.001	0.001	0.000	0.000	0.000	0.000
89	A	89	PRO	0	0.022	0.014	29.171	0.007	0.007	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.017	0.020	26.869	0.004	0.004	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.021	-0.002	25.097	0.023	0.023	0.000	0.000	0.000	0.000
92	A	92	VAL	0	-0.033	-0.013	26.149	0.003	0.003	0.000	0.000	0.000	0.000
93	A	93	GLY	0	0.009	0.002	28.788	0.005	0.005	0.000	0.000	0.000	0.000
94	A	94	PHE	0	-0.002	-0.032	29.357	-0.011	-0.011	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.844	-0.903	32.638	0.119	0.119	0.000	0.000	0.000	0.000
96	A	96	ILE	0	0.054	0.025	33.372	0.006	0.006	0.000	0.000	0.000	0.000
97	A	97	ASN	0	-0.003	0.018	33.704	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	98	CYM	-1	-0.831	-0.892	32.445	0.146	0.146	0.000	0.000	0.000	0.000
99	A	99	GLY	0	0.040	0.018	33.126	0.007	0.007	0.000	0.000	0.000	0.000
100	A	100	VAL	0	-0.034	-0.013	33.213	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.814	0.897	35.926	-0.084	-0.084	0.000	0.000	0.000	0.000
102	A	102	LEU	0	-0.006	-0.001	37.063	0.001	0.001	0.000	0.000	0.000	0.000
103	A	103	LEU	0	-0.001	0.000	39.778	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.030	0.006	42.333	0.002	0.002	0.000	0.000	0.000	0.000
105	A	105	SER	0	-0.015	-0.020	44.218	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	106	HIS	0	-0.034	-0.020	47.529	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	107	LEU	0	0.030	0.038	49.606	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	108	THR	0	-0.015	-0.039	48.084	0.002	0.002	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.011	-0.009	45.253	0.001	0.001	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.876	-0.923	48.361	0.044	0.044	0.000	0.000	0.000	0.000
111	A	111	ASP	-1	-0.847	-0.910	51.954	0.040	0.040	0.000	0.000	0.000	0.000
112	A	112	LEU	0	-0.062	-0.038	47.822	0.000	0.000	0.000	0.000	0.000	0.000
113	A	113	LEU	0	0.022	0.012	49.068	0.000	0.000	0.000	0.000	0.000	0.000
114	A	114	PRO	0	-0.025	-0.012	51.654	0.000	0.000	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.850	0.929	54.084	-0.042	-0.042	0.000	0.000	0.000	0.000
116	A	116	GLN	0	0.043	0.024	48.243	0.002	0.002	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.865	0.916	51.393	-0.042	-0.042	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.814	-0.910	53.583	0.045	0.045	0.000	0.000	0.000	0.000
119	A	119	LEU	0	0.035	0.021	49.556	0.001	0.001	0.000	0.000	0.000	0.000
120	A	120	ALA	0	0.013	0.013	49.713	0.002	0.002	0.000	0.000	0.000	0.000
121	A	121	ASP	-1	-0.808	-0.898	50.741	0.054	0.054	0.000	0.000	0.000	0.000
122	A	122	ALA	0	-0.099	-0.041	53.708	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	123	LEU	0	0.036	0.013	47.632	0.001	0.001	0.000	0.000	0.000	0.000
124	A	124	TYR	0	-0.066	-0.051	48.476	0.001	0.001	0.000	0.000	0.000	0.000
125	A	125	ARG	1	0.909	0.975	50.408	-0.049	-0.049	0.000	0.000	0.000	0.000
126	A	126	LEU	0	0.019	-0.003	52.624	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	127	VAL	0	0.028	0.005	46.549	0.000	0.000	0.000	0.000	0.000	0.000
128	A	128	PRO	0	-0.014	0.012	49.085	0.000	0.000	0.000	0.000	0.000	0.000
129	A	129	SER	0	-0.004	-0.016	47.021	0.004	0.004	0.000	0.000	0.000	0.000
130	A	130	GLY	0	-0.025	-0.021	46.536	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	131	VAL	0	-0.022	-0.012	47.421	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	132	GLY	0	0.035	0.032	50.884	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	133	SER	0	-0.010	-0.025	52.014	0.000	0.000	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.913	-0.965	54.549	0.047	0.047	0.000	0.000	0.000	0.000
135	A	135	ARG	1	0.830	0.917	54.856	-0.051	-0.051	0.000	0.000	0.000	0.000
136	A	136	ARG	1	0.807	0.931	53.789	-0.055	-0.055	0.000	0.000	0.000	0.000
137	A	137	ASP	-1	-0.795	-0.859	54.749	0.052	0.052	0.000	0.000	0.000	0.000
138	A	138	VAL	0	0.038	0.025	54.493	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	139	ARG	1	0.812	0.878	55.020	-0.049	-0.049	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.044	0.029	52.331	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	141	SER	0	-0.035	-0.051	55.998	0.001	0.001	0.000	0.000	0.000	0.000
142	A	142	LYS	1	0.930	0.931	54.087	-0.055	-0.055	0.000	0.000	0.000	0.000
143	A	143	ARG	1	0.870	0.922	54.094	-0.048	-0.048	0.000	0.000	0.000	0.000
144	A	144	GLU	-1	-0.778	-0.851	54.579	0.053	0.053	0.000	0.000	0.000	0.000
145	A	145	LEU	0	0.038	0.025	49.364	0.002	0.002	0.000	0.000	0.000	0.000
146	A	146	LYS	1	0.824	0.896	49.680	-0.063	-0.063	0.000	0.000	0.000	0.000
147	A	147	GLU	-1	-0.816	-0.892	50.379	0.055	0.055	0.000	0.000	0.000	0.000
148	A	148	ILE	0	0.039	0.027	47.198	0.002	0.002	0.000	0.000	0.000	0.000
149	A	149	LEU	0	-0.006	-0.002	44.687	0.003	0.003	0.000	0.000	0.000	0.000
150	A	150	LYS	1	0.936	0.980	45.512	-0.058	-0.058	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.807	-0.876	47.204	0.059	0.059	0.000	0.000	0.000	0.000
152	A	152	GLY	0	0.026	0.019	45.086	0.000	0.000	0.000	0.000	0.000	0.000
153	A	153	ALA	0	0.012	0.003	44.472	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	154	GLY	0	0.054	0.021	46.278	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	155	TRP	0	-0.081	-0.058	48.739	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	156	LEU	0	0.021	0.001	48.236	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.023	0.030	49.071	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	158	LYS	1	0.825	0.900	52.068	-0.057	-0.057	0.000	0.000	0.000	0.000
159	A	159	ARG	1	0.755	0.886	53.652	-0.057	-0.057	0.000	0.000	0.000	0.000
160	A	160	GLY	0	0.031	0.023	55.649	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.012	0.001	52.299	0.000	0.000	0.000	0.000	0.000	0.000
162	A	162	GLY	0	0.029	-0.012	51.025	0.004	0.004	0.000	0.000	0.000	0.000
163	A	163	TYR	0	-0.015	0.004	50.741	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	164	PRO	0	0.003	-0.016	50.779	0.002	0.002	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.834	-0.910	48.490	0.056	0.056	0.000	0.000	0.000	0.000
166	A	166	ASP	-1	-0.705	-0.812	46.599	0.065	0.065	0.000	0.000	0.000	0.000
167	A	167	VAL	0	-0.013	-0.018	45.006	0.003	0.003	0.000	0.000	0.000	0.000
168	A	168	ARG	1	0.838	0.908	44.301	-0.056	-0.056	0.000	0.000	0.000	0.000
169	A	169	PHE	0	-0.024	-0.002	41.334	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	ILE	0	-0.001	0.008	39.787	0.003	0.003	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.799	-0.889	33.318	0.132	0.132	0.000	0.000	0.000	0.000
172	A	172	SER	0	-0.041	-0.049	37.256	0.002	0.002	0.000	0.000	0.000	0.000
173	A	173	GLN	0	-0.035	-0.014	39.193	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.023	0.006	40.805	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	175	ARG	1	0.805	0.882	41.810	-0.077	-0.077	0.000	0.000	0.000	0.000
176	A	176	LEU	0	0.033	0.026	36.061	0.001	0.001	0.000	0.000	0.000	0.000
177	A	177	PRO	0	-0.013	-0.015	39.572	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	178	TRP	0	0.009	-0.011	38.538	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	179	ALA	0	-0.015	0.014	42.560	0.000	0.000	0.000	0.000	0.000	0.000
180	A	180	ASN	0	0.031	0.000	43.542	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	181	PRO	0	0.010	-0.009	45.135	0.002	0.002	0.000	0.000	0.000	0.000
182	A	182	ASP	-1	-0.874	-0.911	47.085	0.064	0.064	0.000	0.000	0.000	0.000
183	A	183	LYS	1	0.823	0.922	42.964	-0.077	-0.077	0.000	0.000	0.000	0.000
184	A	184	VAL	0	-0.029	0.006	42.674	0.005	0.005	0.000	0.000	0.000	0.000
185	A	185	SER	0	0.007	-0.018	43.493	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	186	GLU	-1	-0.877	-0.953	45.772	0.065	0.065	0.000	0.000	0.000	0.000
187	A	187	ARG	1	0.949	0.982	41.801	-0.093	-0.093	0.000	0.000	0.000	0.000
188	A	188	ALA	0	0.005	-0.011	42.717	0.001	0.001	0.000	0.000	0.000	0.000
189	A	189	PHE	0	-0.026	-0.016	44.323	0.000	0.000	0.000	0.000	0.000	0.000
190	A	190	GLU	-1	-0.861	-0.936	47.248	0.061	0.061	0.000	0.000	0.000	0.000
191	A	191	ARG	1	0.819	0.915	39.250	-0.106	-0.106	0.000	0.000	0.000	0.000
192	A	192	GLY	0	-0.014	-0.006	45.102	0.002	0.002	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.026	0.009	45.775	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	194	PRO	0	-0.037	-0.013	48.815	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	195	GLN	0	-0.019	-0.016	43.786	0.004	0.004	0.000	0.000	0.000	0.000
196	A	196	ILE	0	0.011	0.032	46.075	0.003	0.003	0.000	0.000	0.000	0.000
197	A	197	GLY	0	0.051	0.027	46.527	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.013	-0.016	45.484	0.000	0.000	0.000	0.000	0.000	0.000
199	A	199	LEU	0	0.067	0.031	41.569	0.004	0.004	0.000	0.000	0.000	0.000
200	A	200	GLY	0	-0.033	0.000	40.807	0.006	0.006	0.000	0.000	0.000	0.000
201	A	201	SER	0	-0.007	-0.029	39.959	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	202	GLY	0	0.011	0.010	35.878	0.005	0.005	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.001	-0.022	30.758	-0.011	-0.011	0.000	0.000	0.000	0.000
204	A	204	HIS	1	0.751	0.860	34.468	-0.130	-0.130	0.000	0.000	0.000	0.000
205	A	205	PHE	0	-0.068	-0.038	34.453	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	206	LEU	0	0.027	0.025	39.568	0.002	0.002	0.000	0.000	0.000	0.000
207	A	207	GLU	-1	-0.814	-0.904	37.415	0.099	0.099	0.000	0.000	0.000	0.000
208	A	208	VAL	0	0.024	0.022	41.745	0.000	0.000	0.000	0.000	0.000	0.000
209	A	209	GLN	0	-0.019	-0.035	37.621	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	210	TYR	0	0.075	0.033	41.574	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	211	VAL	0	0.023	0.027	38.420	0.005	0.005	0.000	0.000	0.000	0.000
212	A	212	ASP	-1	-0.778	-0.871	36.571	0.070	0.070	0.000	0.000	0.000	0.000
213	A	213	GLU	-1	-0.855	-0.894	33.375	0.063	0.063	0.000	0.000	0.000	0.000
214	A	214	VAL	0	0.041	0.017	35.963	0.004	0.004	0.000	0.000	0.000	0.000
215	A	215	TYR	0	-0.129	-0.088	31.362	0.001	0.001	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.754	-0.878	32.603	0.061	0.061	0.000	0.000	0.000	0.000
217	A	217	GLU	-1	-0.883	-0.951	34.636	0.051	0.051	0.000	0.000	0.000	0.000
218	A	218	GLU	-1	-0.944	-0.964	35.376	0.055	0.055	0.000	0.000	0.000	0.000
219	A	219	ALA	0	0.033	-0.003	34.753	0.000	0.000	0.000	0.000	0.000	0.000
220	A	220	ALA	0	-0.019	-0.003	36.734	0.002	0.002	0.000	0.000	0.000	0.000
221	A	221	LEU	0	0.007	0.008	38.630	0.000	0.000	0.000	0.000	0.000	0.000
222	A	222	ALA	0	-0.043	-0.013	38.805	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.035	-0.041	34.206	0.002	0.002	0.000	0.000	0.000	0.000
224	A	224	GLY	0	-0.008	0.008	40.188	0.001	0.001	0.000	0.000	0.000	0.000
225	A	225	LEU	0	-0.054	-0.024	37.496	0.000	0.000	0.000	0.000	0.000	0.000
226	A	226	PHE	0	0.038	0.012	41.505	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	227	LYS	1	0.896	0.934	38.996	-0.051	-0.051	0.000	0.000	0.000	0.000
228	A	228	GLY	0	-0.006	-0.003	42.176	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	229	GLN	0	-0.018	-0.001	43.297	0.001	0.001	0.000	0.000	0.000	0.000
230	A	230	VAL	0	-0.003	-0.003	43.790	0.004	0.004	0.000	0.000	0.000	0.000
231	A	231	THR	0	-0.006	-0.007	40.644	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	232	VAL	0	-0.025	-0.022	42.823	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	233	LEU	0	-0.010	0.024	35.242	0.001	0.001	0.000	0.000	0.000	0.000
234	A	234	ILE	0	-0.008	-0.017	39.476	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	235	HIS	0	0.065	0.054	32.154	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	236	THR	0	0.001	-0.046	37.261	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	237	GLY	0	0.080	0.055	37.002	0.001	0.001	0.000	0.000	0.000	0.000
238	A	238	SER	0	-0.046	-0.037	37.443	-0.008	-0.008	0.000	0.000	0.000	0.000
239	A	239	ARG	1	0.847	0.923	38.732	-0.101	-0.101	0.000	0.000	0.000	0.000
240	A	240	GLY	0	-0.027	-0.025	39.369	0.005	0.005	0.000	0.000	0.000	0.000
241	A	241	LEU	0	0.018	0.018	41.312	0.001	0.001	0.000	0.000	0.000	0.000
242	A	242	GLY	0	0.052	0.023	37.685	0.001	0.001	0.000	0.000	0.000	0.000
243	A	243	HIS	0	0.062	0.046	35.058	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.037	-0.030	36.895	0.002	0.002	0.000	0.000	0.000	0.000
245	A	245	VAL	0	0.022	0.012	37.415	0.000	0.000	0.000	0.000	0.000	0.000
246	A	246	CYS	0	-0.030	0.005	32.565	0.005	0.005	0.000	0.000	0.000	0.000
247	A	247	GLN	0	-0.053	-0.036	34.911	0.010	0.010	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.782	-0.864	36.216	0.099	0.099	0.000	0.000	0.000	0.000
249	A	249	TYR	0	-0.043	-0.048	35.918	-0.005	-0.005	0.000	0.000	0.000	0.000
250	A	250	VAL	0	0.011	0.015	31.340	0.004	0.004	0.000	0.000	0.000	0.000
251	A	251	GLU	-1	-0.909	-0.940	33.801	0.108	0.108	0.000	0.000	0.000	0.000
252	A	252	ARG	1	0.819	0.898	36.305	-0.095	-0.095	0.000	0.000	0.000	0.000
253	A	253	PHE	0	-0.032	-0.019	31.801	-0.005	-0.005	0.000	0.000	0.000	0.000
254	A	254	LEU	0	0.006	0.002	29.887	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	255	LYS	1	0.893	0.958	33.598	-0.086	-0.086	0.000	0.000	0.000	0.000
256	A	256	VAL	0	-0.042	-0.019	35.866	-0.007	-0.007	0.000	0.000	0.000	0.000
257	A	257	ALA	0	0.058	0.031	31.408	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	258	PRO	0	-0.001	-0.010	33.463	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	259	ARG	1	0.813	0.898	34.799	-0.086	-0.086	0.000	0.000	0.000	0.000
260	A	260	TYR	0	-0.048	-0.059	33.661	-0.006	-0.006	0.000	0.000	0.000	0.000
261	A	261	GLY	0	0.024	0.027	31.859	0.003	0.003	0.000	0.000	0.000	0.000
262	A	262	ILE	0	-0.026	-0.013	27.427	0.004	0.004	0.000	0.000	0.000	0.000
263	A	263	GLU	-1	-0.814	-0.876	22.564	0.162	0.162	0.000	0.000	0.000	0.000
264	A	264	LEU	0	-0.036	-0.021	24.183	0.014	0.014	0.000	0.000	0.000	0.000
265	A	265	VAL	0	0.000	0.004	18.552	-0.009	-0.009	0.000	0.000	0.000	0.000
266	A	266	ASP	-1	-0.742	-0.863	20.712	0.308	0.308	0.000	0.000	0.000	0.000
267	A	267	LYS	1	0.938	0.973	22.605	-0.193	-0.193	0.000	0.000	0.000	0.000
268	A	268	GLN	0	-0.112	-0.093	22.761	-0.029	-0.029	0.000	0.000	0.000	0.000
269	A	269	LEU	0	-0.024	-0.010	21.382	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	270	ALA	0	-0.014	0.000	24.963	-0.009	-0.009	0.000	0.000	0.000	0.000
271	A	271	ALA	0	0.020	0.017	27.601	0.002	0.002	0.000	0.000	0.000	0.000
272	A	272	ALA	0	-0.001	0.010	29.687	-0.009	-0.009	0.000	0.000	0.000	0.000
273	A	273	PRO	0	0.059	0.027	31.984	0.007	0.007	0.000	0.000	0.000	0.000
274	A	274	ILE	0	0.007	0.022	30.388	-0.008	-0.008	0.000	0.000	0.000	0.000
275	A	275	LYS	1	0.820	0.888	34.231	-0.097	-0.097	0.000	0.000	0.000	0.000
276	A	276	SER	0	-0.019	-0.002	36.049	-0.006	-0.006	0.000	0.000	0.000	0.000
277	A	277	PRO	0	0.042	0.005	38.432	0.002	0.002	0.000	0.000	0.000	0.000
278	A	278	GLU	-1	-0.779	-0.865	37.781	0.089	0.089	0.000	0.000	0.000	0.000
279	A	279	GLY	0	0.045	0.026	35.733	0.004	0.004	0.000	0.000	0.000	0.000
280	A	280	GLN	0	0.004	-0.016	36.447	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	281	ASP	-1	-0.806	-0.871	39.263	0.081	0.081	0.000	0.000	0.000	0.000
282	A	282	TYR	0	0.037	0.020	32.348	0.002	0.002	0.000	0.000	0.000	0.000
283	A	283	LEU	0	0.006	0.003	33.857	0.001	0.001	0.000	0.000	0.000	0.000
284	A	284	GLN	0	0.010	0.000	37.342	-0.006	-0.006	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.015	0.006	39.582	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	286	MET	0	-0.009	0.005	32.778	0.000	0.000	0.000	0.000	0.000	0.000
287	A	287	ALA	0	0.015	0.010	37.657	0.000	0.000	0.000	0.000	0.000	0.000
288	A	288	ALA	0	-0.002	-0.003	39.505	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	289	ALA	0	0.003	-0.009	38.479	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	290	ALA	0	-0.005	-0.006	37.184	0.000	0.000	0.000	0.000	0.000	0.000
291	A	291	ASN	0	0.004	0.001	38.891	0.001	0.001	0.000	0.000	0.000	0.000
292	A	292	PHE	0	-0.015	-0.008	42.381	-0.003	-0.003	0.000	0.000	0.000	0.000
293	A	293	ALA	0	-0.007	0.006	38.724	-0.003	-0.003	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.020	0.020	37.150	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	295	ALA	0	-0.016	-0.013	41.904	-0.004	-0.004	0.000	0.000	0.000	0.000
296	A	296	ASN	0	0.008	-0.008	41.645	-0.008	-0.008	0.000	0.000	0.000	0.000
297	A	297	ARG	1	0.775	0.855	36.928	-0.117	-0.117	0.000	0.000	0.000	0.000
298	A	298	GLN	0	-0.047	-0.020	43.071	0.000	0.000	0.000	0.000	0.000	0.000
299	A	299	LEU	0	0.003	-0.005	46.075	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	300	ILE	0	-0.020	-0.001	43.694	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	301	ALA	0	0.008	-0.005	45.195	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	302	HIS	0	-0.057	-0.019	47.036	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	303	PHE	0	0.023	-0.004	49.488	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	304	VAL	0	-0.013	-0.010	46.212	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	305	ARG	1	0.725	0.843	48.500	-0.062	-0.062	0.000	0.000	0.000	0.000
306	A	306	GLU	-1	-0.782	-0.895	52.126	0.050	0.050	0.000	0.000	0.000	0.000
307	A	307	ALA	0	-0.048	-0.025	51.808	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	308	PHE	0	0.016	-0.009	48.239	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	309	GLU	-1	-0.807	-0.893	53.771	0.045	0.045	0.000	0.000	0.000	0.000
310	A	310	LYS	1	0.868	0.949	57.037	-0.044	-0.044	0.000	0.000	0.000	0.000
311	A	311	VAL	0	-0.086	-0.052	54.663	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	312	GLY	0	0.024	0.022	57.955	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	313	PHE	0	-0.028	-0.007	53.710	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	314	THR	0	0.004	-0.033	56.592	0.001	0.001	0.000	0.000	0.000	0.000
315	A	315	PRO	0	0.044	0.006	55.447	0.001	0.001	0.000	0.000	0.000	0.000
316	A	316	ARG	1	0.903	0.954	54.929	-0.034	-0.034	0.000	0.000	0.000	0.000
317	A	317	ASP	-1	-0.833	-0.878	55.777	0.038	0.038	0.000	0.000	0.000	0.000
318	A	318	HIS	0	-0.029	-0.033	51.556	0.002	0.002	0.000	0.000	0.000	0.000
319	A	319	GLY	0	0.058	0.033	50.640	0.002	0.002	0.000	0.000	0.000	0.000
320	A	320	LEU	0	-0.042	-0.023	46.819	0.002	0.002	0.000	0.000	0.000	0.000
321	A	321	ARG	1	0.852	0.936	46.584	-0.050	-0.050	0.000	0.000	0.000	0.000
322	A	322	VAL	0	-0.039	-0.028	41.978	0.002	0.002	0.000	0.000	0.000	0.000
323	A	323	LEU	0	0.024	0.037	37.859	0.000	0.000	0.000	0.000	0.000	0.000
324	A	324	TYR	0	0.031	-0.004	35.047	0.002	0.002	0.000	0.000	0.000	0.000
325	A	325	ASP	-1	-0.772	-0.865	38.033	0.100	0.100	0.000	0.000	0.000	0.000
326	A	326	LEU	0	-0.033	-0.006	31.393	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	327	ALA	0	-0.010	0.000	32.637	0.001	0.001	0.000	0.000	0.000	0.000
328	A	328	HIS	0	-0.003	-0.009	29.288	0.010	0.010	0.000	0.000	0.000	0.000
329	A	329	ASN	0	0.007	0.021	28.368	0.029	0.029	0.000	0.000	0.000	0.000
330	A	330	ASN	0	-0.019	-0.038	29.627	-0.017	-0.017	0.000	0.000	0.000	0.000
331	A	331	ALA	0	0.039	0.023	29.608	0.014	0.014	0.000	0.000	0.000	0.000
332	A	332	LYS	1	0.752	0.872	31.189	-0.138	-0.138	0.000	0.000	0.000	0.000
333	A	333	PHE	0	-0.042	-0.022	31.755	0.005	0.005	0.000	0.000	0.000	0.000
334	A	334	GLU	-1	-0.743	-0.854	30.435	0.138	0.138	0.000	0.000	0.000	0.000
335	A	335	GLU	-1	-0.871	-0.947	31.768	0.104	0.104	0.000	0.000	0.000	0.000
336	A	336	HIS	0	-0.005	-0.010	27.210	0.002	0.002	0.000	0.000	0.000	0.000
337	A	337	ARG	1	0.839	0.900	20.887	-0.199	-0.199	0.000	0.000	0.000	0.000
338	A	338	GLY	0	0.010	0.013	28.156	-0.004	-0.004	0.000	0.000	0.000	0.000
339	A	339	ARG	1	0.843	0.906	27.201	-0.130	-0.130	0.000	0.000	0.000	0.000
340	A	340	ARG	1	0.958	1.012	31.539	-0.090	-0.090	0.000	0.000	0.000	0.000
341	A	341	VAL	0	-0.014	-0.014	27.684	0.002	0.002	0.000	0.000	0.000	0.000
342	A	342	LEU	0	-0.038	-0.021	30.000	-0.004	-0.004	0.000	0.000	0.000	0.000
343	A	343	VAL	0	0.008	0.000	25.793	0.015	0.015	0.000	0.000	0.000	0.000
344	A	344	HIS	0	-0.021	-0.011	25.634	-0.017	-0.017	0.000	0.000	0.000	0.000
345	A	345	ARG	1	0.817	0.879	25.305	-0.162	-0.162	0.000	0.000	0.000	0.000
346	A	346	LYS	1	0.818	0.914	23.622	-0.308	-0.308	0.000	0.000	0.000	0.000
347	A	347	GLY	0	0.057	0.025	23.984	0.027	0.027	0.000	0.000	0.000	0.000
348	A	348	ALA	0	-0.034	-0.026	23.559	0.017	0.017	0.000	0.000	0.000	0.000
349	A	349	THR	0	-0.026	-0.020	25.486	-0.015	-0.015	0.000	0.000	0.000	0.000
350	A	350	ARG	1	0.773	0.879	26.790	-0.109	-0.109	0.000	0.000	0.000	0.000
351	A	351	ALA	0	0.004	-0.013	26.528	-0.007	-0.007	0.000	0.000	0.000	0.000
352	A	352	PHE	0	-0.016	-0.014	28.140	0.001	0.001	0.000	0.000	0.000	0.000
353	A	353	GLY	0	0.056	0.032	30.149	-0.002	-0.002	0.000	0.000	0.000	0.000
354	A	354	PRO	0	0.010	0.002	30.772	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	355	GLY	0	-0.019	-0.005	33.558	0.002	0.002	0.000	0.000	0.000	0.000
356	A	356	HIS	0	0.025	0.013	32.181	-0.007	-0.007	0.000	0.000	0.000	0.000
357	A	357	PRO	0	0.023	-0.002	35.493	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	358	GLU	-1	-0.814	-0.873	36.072	0.102	0.102	0.000	0.000	0.000	0.000
359	A	359	VAL	0	-0.028	0.003	34.380	0.004	0.004	0.000	0.000	0.000	0.000
360	A	360	PRO	0	0.020	0.010	37.510	-0.005	-0.005	0.000	0.000	0.000	0.000
361	A	361	GLU	-1	-0.855	-0.913	40.170	0.055	0.055	0.000	0.000	0.000	0.000
362	A	362	GLU	-1	-0.832	-0.911	42.170	0.059	0.059	0.000	0.000	0.000	0.000
363	A	363	TYR	0	-0.022	-0.029	37.404	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	364	ARG	1	0.780	0.895	37.148	-0.063	-0.063	0.000	0.000	0.000	0.000
365	A	365	ARG	1	0.948	0.963	37.022	-0.047	-0.047	0.000	0.000	0.000	0.000
366	A	366	VAL	0	-0.008	0.010	34.582	-0.002	-0.002	0.000	0.000	0.000	0.000
367	A	367	GLY	0	0.007	0.020	32.339	0.004	0.004	0.000	0.000	0.000	0.000
368	A	368	GLN	0	-0.067	-0.057	31.635	-0.003	-0.003	0.000	0.000	0.000	0.000
369	A	369	PRO	0	0.038	0.023	32.231	0.006	0.006	0.000	0.000	0.000	0.000
370	A	370	VAL	0	-0.026	-0.002	27.767	0.005	0.005	0.000	0.000	0.000	0.000
371	A	371	LEU	0	-0.028	-0.009	31.249	-0.004	-0.004	0.000	0.000	0.000	0.000
372	A	372	VAL	0	0.017	0.008	26.791	0.008	0.008	0.000	0.000	0.000	0.000
373	A	373	PRO	0	0.028	0.020	29.965	-0.007	-0.007	0.000	0.000	0.000	0.000
374	A	374	GLY	0	0.062	0.033	29.909	0.014	0.014	0.000	0.000	0.000	0.000
375	A	375	ASP	-1	-0.826	-0.914	29.196	0.171	0.171	0.000	0.000	0.000	0.000
376	A	376	MET	0	-0.050	-0.016	32.017	-0.010	-0.010	0.000	0.000	0.000	0.000
377	A	377	GLY	0	0.036	0.019	35.864	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	378	ARG	1	0.817	0.914	28.707	-0.146	-0.146	0.000	0.000	0.000	0.000
379	A	379	TYR	0	-0.037	-0.029	31.776	-0.003	-0.003	0.000	0.000	0.000	0.000
380	A	380	SER	0	-0.015	-0.008	31.826	0.014	0.014	0.000	0.000	0.000	0.000
381	A	381	TYR	0	0.000	-0.017	29.371	-0.008	-0.008	0.000	0.000	0.000	0.000
382	A	382	VAL	0	-0.005	0.007	31.843	0.004	0.004	0.000	0.000	0.000	0.000
383	A	383	LEU	0	0.004	0.002	26.158	-0.004	-0.004	0.000	0.000	0.000	0.000
384	A	384	ALA	0	0.031	0.017	29.707	-0.003	-0.003	0.000	0.000	0.000	0.000
385	A	385	GLY	0	0.013	0.009	27.857	0.006	0.006	0.000	0.000	0.000	0.000
386	A	386	THR	0	-0.018	-0.039	24.642	-0.007	-0.007	0.000	0.000	0.000	0.000
387	A	387	GLU	-1	-0.828	-0.940	27.221	0.090	0.090	0.000	0.000	0.000	0.000
388	A	388	LYS	1	0.856	0.926	17.412	-0.146	-0.146	0.000	0.000	0.000	0.000
389	A	389	ALA	0	0.058	0.026	22.800	0.015	0.015	0.000	0.000	0.000	0.000
390	A	390	MET	0	-0.066	-0.003	23.945	0.014	0.014	0.000	0.000	0.000	0.000
391	A	391	GLU	-1	-0.929	-0.942	22.646	0.129	0.129	0.000	0.000	0.000	0.000
392	A	392	VAL	0	-0.062	-0.042	18.287	0.016	0.016	0.000	0.000	0.000	0.000
393	A	393	SER	0	-0.007	-0.022	19.113	0.028	0.028	0.000	0.000	0.000	0.000
394	A	394	PHE	0	0.016	0.012	21.411	-0.003	-0.003	0.000	0.000	0.000	0.000
395	A	395	GLY	0	0.033	0.013	24.702	-0.007	-0.007	0.000	0.000	0.000	0.000
396	A	396	SER	0	-0.034	-0.016	23.527	-0.012	-0.012	0.000	0.000	0.000	0.000
397	A	397	SER	0	0.029	-0.010	22.975	0.009	0.009	0.000	0.000	0.000	0.000
398	A	398	CYS	0	-0.010	0.014	22.254	0.004	0.004	0.000	0.000	0.000	0.000
399	A	399	HIS	0	-0.076	-0.037	23.753	-0.007	-0.007	0.000	0.000	0.000	0.000
400	A	400	GLY	0	0.033	0.026	25.414	-0.017	-0.017	0.000	0.000	0.000	0.000
401	A	401	ALA	0	0.005	-0.007	25.077	0.012	0.012	0.000	0.000	0.000	0.000
402	A	402	GLY	0	-0.018	-0.006	23.900	-0.009	-0.009	0.000	0.000	0.000	0.000
403	A	403	ARG	1	0.796	0.913	16.627	-0.412	-0.412	0.000	0.000	0.000	0.000
404	A	418	ASN	0	-0.008	-0.031	36.199	-0.003	-0.003	0.000	0.000	0.000	0.000
405	A	419	LEU	0	0.022	0.005	35.775	-0.002	-0.002	0.000	0.000	0.000	0.000
406	A	420	VAL	0	0.017	0.006	38.935	0.002	0.002	0.000	0.000	0.000	0.000
407	A	421	LYS	1	0.921	0.969	42.047	-0.071	-0.071	0.000	0.000	0.000	0.000
408	A	422	GLU	-1	-0.742	-0.879	36.956	0.093	0.093	0.000	0.000	0.000	0.000
409	A	423	LEU	0	-0.100	-0.032	38.024	0.000	0.000	0.000	0.000	0.000	0.000
410	A	424	ALA	0	0.028	0.012	41.533	-0.002	-0.002	0.000	0.000	0.000	0.000
411	A	425	GLU	-1	-0.927	-0.963	42.829	0.062	0.062	0.000	0.000	0.000	0.000
412	A	426	ARG	1	0.847	0.939	35.606	-0.095	-0.095	0.000	0.000	0.000	0.000
413	A	427	GLY	0	0.022	0.020	42.114	0.000	0.000	0.000	0.000	0.000	0.000
414	A	428	ILE	0	-0.041	-0.018	39.713	0.002	0.002	0.000	0.000	0.000	0.000
415	A	429	LEU	0	-0.030	0.001	44.254	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	430	VAL	0	-0.008	-0.011	42.874	0.003	0.003	0.000	0.000	0.000	0.000
417	A	431	ARG	1	0.808	0.891	45.649	-0.061	-0.061	0.000	0.000	0.000	0.000
418	A	432	ALA	0	0.027	0.008	44.483	0.004	0.004	0.000	0.000	0.000	0.000
419	A	433	ALA	0	0.008	0.043	46.012	-0.003	-0.003	0.000	0.000	0.000	0.000
420	A	449	VAL	0	0.001	-0.016	25.107	0.000	0.000	0.000	0.000	0.000	0.000
421	A	450	SER	0	-0.030	-0.027	25.107	0.012	0.012	0.000	0.000	0.000	0.000
422	A	451	LEU	0	0.072	0.023	19.662	-0.002	-0.002	0.000	0.000	0.000	0.000
423	A	452	VAL	0	-0.002	0.011	20.138	0.011	0.011	0.000	0.000	0.000	0.000
424	A	453	VAL	0	0.030	0.005	21.298	0.002	0.002	0.000	0.000	0.000	0.000
425	A	454	GLU	-1	-0.829	-0.882	18.725	0.145	0.145	0.000	0.000	0.000	0.000
426	A	455	ALA	0	0.006	-0.004	16.892	-0.008	-0.008	0.000	0.000	0.000	0.000
427	A	456	VAL	0	0.011	-0.001	18.347	0.006	0.006	0.000	0.000	0.000	0.000
428	A	457	GLU	-1	-0.806	-0.874	20.795	0.086	0.086	0.000	0.000	0.000	0.000
429	A	458	GLY	0	0.002	-0.001	19.154	-0.012	-0.012	0.000	0.000	0.000	0.000
430	A	459	ALA	0	-0.026	-0.011	16.915	-0.011	-0.011	0.000	0.000	0.000	0.000
431	A	460	GLY	0	-0.001	0.011	18.185	0.000	0.000	0.000	0.000	0.000	0.000
432	A	461	ILE	0	-0.053	-0.017	19.545	-0.007	-0.007	0.000	0.000	0.000	0.000
433	A	462	GLY	0	0.080	0.022	22.973	0.009	0.009	0.000	0.000	0.000	0.000
434	A	463	LYS	1	0.819	0.947	25.582	-0.069	-0.069	0.000	0.000	0.000	0.000
435	A	464	LYS	1	0.822	0.884	26.779	-0.087	-0.087	0.000	0.000	0.000	0.000
436	A	465	VAL	0	-0.012	0.007	29.360	-0.007	-0.007	0.000	0.000	0.000	0.000
437	A	466	ALA	0	0.009	-0.004	33.052	-0.007	-0.007	0.000	0.000	0.000	0.000
438	A	467	ARG	1	0.738	0.839	32.044	-0.070	-0.070	0.000	0.000	0.000	0.000
439	A	468	LEU	0	0.015	0.011	34.344	-0.006	-0.006	0.000	0.000	0.000	0.000
440	A	469	ARG	1	0.856	0.923	36.142	-0.063	-0.063	0.000	0.000	0.000	0.000
441	A	470	PRO	0	-0.006	0.006	37.551	-0.005	-0.005	0.000	0.000	0.000	0.000
442	A	471	LEU	0	-0.009	0.006	40.522	-0.002	-0.002	0.000	0.000	0.000	0.000
443	A	472	ILE	0	-0.034	-0.015	44.119	-0.002	-0.002	0.000	0.000	0.000	0.000
444	A	473	VAL	0	0.000	0.004	39.888	0.003	0.003	0.000	0.000	0.000	0.000
445	A	474	VAL	0	0.005	-0.004	42.853	-0.003	-0.003	0.000	0.000	0.000	0.000
446	A	475	LYS	1	0.933	0.954	38.537	-0.099	-0.099	0.000	0.000	0.000	0.000
447	A	476	GLY	0	0.056	0.038	42.292	-0.003	-0.003	0.000	0.000	0.000	0.000

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