FMO DATABASE

FMODB ID: 98472

Calculation Name: 2P9B-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2P9B

Chain ID: A

ChEMBL ID:

UniProt ID: Q8G4D5

Base Structure: X-ray

Registration Date: 2023-09-21

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

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	413
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6702378.271889
FMO2-HF: Nuclear repulsion	6551579.12986
FMO2-HF: Total energy	-150799.142028
FMO2-MP2: Total energy	-151240.671238

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:9:PRO)

Summations of interaction energy for fragment #1(A:9:PRO)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-11.021	-5.609	1.086	-2.553	-3.947	-0.015

Interaction energy analysis for fragmet #1(A:9:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.067 / q_NPA : -0.030

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

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

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

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

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	11	VAL	0	0.018	0.015	3.801	-1.765	0.154	-0.028	-0.870	-1.021	0.003
4	A	12	GLU	-1	-0.902	-0.936	6.386	0.838	0.838	0.000	0.000	0.000	0.000
5	A	13	PRO	0	-0.001	0.011	8.783	-0.082	-0.082	0.000	0.000	0.000	0.000
6	A	14	PHE	0	0.003	-0.005	10.888	0.084	0.084	0.000	0.000	0.000	0.000
7	A	15	ALA	0	0.022	0.007	14.435	-0.023	-0.023	0.000	0.000	0.000	0.000
8	A	16	LEU	0	-0.026	0.006	17.153	0.019	0.019	0.000	0.000	0.000	0.000
9	A	17	ALA	0	0.014	0.002	18.801	-0.001	-0.001	0.000	0.000	0.000	0.000
10	A	18	HIS	1	0.826	0.914	22.545	0.057	0.057	0.000	0.000	0.000	0.000
11	A	19	ALA	0	0.048	0.045	22.598	0.004	0.004	0.000	0.000	0.000	0.000
12	A	20	THR	0	-0.044	-0.024	24.712	0.008	0.008	0.000	0.000	0.000	0.000
13	A	21	ILE	0	0.011	-0.002	23.465	-0.009	-0.009	0.000	0.000	0.000	0.000
14	A	22	VAL	0	0.011	0.016	25.095	0.013	0.013	0.000	0.000	0.000	0.000
15	A	23	THR	0	-0.024	-0.055	25.114	-0.015	-0.015	0.000	0.000	0.000	0.000
16	A	24	GLY	0	0.057	0.046	25.639	-0.013	-0.013	0.000	0.000	0.000	0.000
17	A	25	ASP	-1	-0.818	-0.884	27.206	-0.129	-0.129	0.000	0.000	0.000	0.000
18	A	26	LYS	1	0.958	0.958	29.822	0.143	0.143	0.000	0.000	0.000	0.000
19	A	27	ALA	0	-0.036	-0.010	33.116	0.005	0.005	0.000	0.000	0.000	0.000
20	A	28	GLY	0	0.019	0.017	31.881	0.005	0.005	0.000	0.000	0.000	0.000
21	A	29	THR	0	-0.089	-0.055	31.056	0.009	0.009	0.000	0.000	0.000	0.000
22	A	30	ILE	0	-0.003	-0.003	29.720	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	31	LEU	0	-0.029	-0.012	27.530	0.010	0.010	0.000	0.000	0.000	0.000
24	A	32	ARG	1	0.963	0.974	28.481	0.073	0.073	0.000	0.000	0.000	0.000
25	A	33	ASN	0	0.008	0.001	28.174	0.001	0.001	0.000	0.000	0.000	0.000
26	A	34	MET	0	0.019	0.045	25.273	0.010	0.010	0.000	0.000	0.000	0.000
27	A	35	THR	0	0.040	0.012	21.504	0.002	0.002	0.000	0.000	0.000	0.000
28	A	36	ILE	0	-0.013	0.010	17.742	0.000	0.000	0.000	0.000	0.000	0.000
29	A	37	VAL	0	-0.061	-0.027	17.863	0.000	0.000	0.000	0.000	0.000	0.000
30	A	38	VAL	0	0.001	0.004	11.946	-0.019	-0.019	0.000	0.000	0.000	0.000
31	A	39	GLY	0	0.101	0.057	14.119	0.038	0.038	0.000	0.000	0.000	0.000
32	A	40	ALA	0	0.007	-0.018	10.758	-0.085	-0.085	0.000	0.000	0.000	0.000
33	A	41	ASP	-1	-0.916	-0.958	9.792	-0.502	-0.502	0.000	0.000	0.000	0.000
34	A	42	GLY	0	0.007	0.016	9.918	-0.120	-0.120	0.000	0.000	0.000	0.000
35	A	43	ARG	1	0.863	0.939	10.611	0.448	0.448	0.000	0.000	0.000	0.000
36	A	44	ILE	0	-0.020	-0.006	14.347	0.042	0.042	0.000	0.000	0.000	0.000
37	A	45	GLU	-1	-0.823	-0.901	16.773	-0.135	-0.135	0.000	0.000	0.000	0.000
38	A	46	GLN	0	-0.039	-0.039	19.237	0.033	0.033	0.000	0.000	0.000	0.000
39	A	47	VAL	0	0.022	0.012	20.950	-0.016	-0.016	0.000	0.000	0.000	0.000
40	A	48	ALA	0	0.000	0.006	23.478	0.008	0.008	0.000	0.000	0.000	0.000
41	A	49	PRO	0	0.065	0.025	26.101	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	50	SER	0	-0.008	-0.032	25.344	0.004	0.004	0.000	0.000	0.000	0.000
43	A	51	ILE	0	-0.107	-0.048	27.310	0.006	0.006	0.000	0.000	0.000	0.000
44	A	52	GLU	-1	-0.941	-0.972	29.529	-0.054	-0.054	0.000	0.000	0.000	0.000
45	A	53	THR	0	-0.016	-0.004	23.694	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	54	SER	0	-0.059	-0.019	25.437	0.004	0.004	0.000	0.000	0.000	0.000
47	A	55	ILE	0	-0.012	-0.023	19.655	-0.011	-0.011	0.000	0.000	0.000	0.000
48	A	56	PRO	0	-0.009	0.011	19.166	0.018	0.018	0.000	0.000	0.000	0.000
49	A	57	ALA	0	0.022	-0.004	19.562	0.004	0.004	0.000	0.000	0.000	0.000
50	A	58	GLU	-1	-0.965	-0.986	14.378	0.239	0.239	0.000	0.000	0.000	0.000
51	A	59	TYR	0	-0.106	-0.063	14.775	0.018	0.018	0.000	0.000	0.000	0.000
52	A	60	HIS	0	-0.041	-0.022	9.832	-0.022	-0.022	0.000	0.000	0.000	0.000
53	A	61	TYR	0	-0.063	-0.071	14.976	-0.037	-0.037	0.000	0.000	0.000	0.000
54	A	62	LEU	0	-0.002	0.006	13.596	0.011	0.011	0.000	0.000	0.000	0.000
55	A	63	ASP	-1	-0.779	-0.864	18.066	-0.058	-0.058	0.000	0.000	0.000	0.000
56	A	64	GLY	0	0.036	0.010	21.666	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	65	THR	0	-0.028	-0.040	22.446	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	66	GLY	0	-0.095	-0.050	25.906	0.001	0.001	0.000	0.000	0.000	0.000
59	A	67	LYS	1	0.882	0.962	22.093	0.089	0.089	0.000	0.000	0.000	0.000
60	A	68	ILE	0	0.003	-0.001	24.158	0.006	0.006	0.000	0.000	0.000	0.000
61	A	69	VAL	0	-0.021	0.006	18.987	-0.011	-0.011	0.000	0.000	0.000	0.000
62	A	70	MET	0	0.007	0.015	20.853	0.026	0.026	0.000	0.000	0.000	0.000
63	A	71	PRO	0	0.027	0.010	19.428	-0.025	-0.025	0.000	0.000	0.000	0.000
64	A	72	GLY	0	-0.017	0.000	17.156	0.013	0.013	0.000	0.000	0.000	0.000
65	A	73	LEU	0	0.010	-0.002	18.143	0.019	0.019	0.000	0.000	0.000	0.000
66	A	74	ILE	0	0.000	0.001	18.946	-0.040	-0.040	0.000	0.000	0.000	0.000
67	A	75	ASN	0	0.005	-0.021	20.591	0.036	0.036	0.000	0.000	0.000	0.000
68	A	76	ALA	0	0.023	-0.004	21.814	-0.020	-0.020	0.000	0.000	0.000	0.000
69	A	77	HIS	0	-0.015	-0.002	24.246	0.009	0.009	0.000	0.000	0.000	0.000
70	A	78	THR	0	-0.011	0.003	20.778	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	79	HIS	1	0.877	0.937	22.857	0.190	0.190	0.000	0.000	0.000	0.000
72	A	80	LEU	0	-0.002	0.018	16.434	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	81	PHE	0	0.006	-0.005	20.301	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	82	SER	0	0.002	0.017	23.103	0.005	0.005	0.000	0.000	0.000	0.000
75	A	112	TYR	0	0.035	0.005	19.690	0.001	0.001	0.000	0.000	0.000	0.000
76	A	113	MET	0	0.084	0.049	19.972	-0.017	-0.017	0.000	0.000	0.000	0.000
77	A	114	ALA	0	0.035	0.018	15.586	-0.019	-0.019	0.000	0.000	0.000	0.000
78	A	115	ALA	0	-0.034	-0.024	15.197	-0.040	-0.040	0.000	0.000	0.000	0.000
79	A	116	THR	0	-0.013	-0.009	16.280	-0.012	-0.012	0.000	0.000	0.000	0.000
80	A	117	VAL	0	0.042	0.015	15.550	-0.009	-0.009	0.000	0.000	0.000	0.000
81	A	118	LYS	1	0.976	0.999	9.330	0.489	0.489	0.000	0.000	0.000	0.000
82	A	119	HIS	0	-0.016	0.014	13.489	-0.046	-0.046	0.000	0.000	0.000	0.000
83	A	120	ASN	0	0.000	-0.023	15.628	0.006	0.006	0.000	0.000	0.000	0.000
84	A	121	ALA	0	0.035	0.025	13.409	0.006	0.006	0.000	0.000	0.000	0.000
85	A	122	THR	0	-0.024	-0.030	11.616	-0.061	-0.061	0.000	0.000	0.000	0.000
86	A	123	THR	0	-0.037	-0.010	13.351	0.028	0.028	0.000	0.000	0.000	0.000
87	A	124	LEU	0	0.007	0.010	16.669	0.013	0.013	0.000	0.000	0.000	0.000
88	A	125	LEU	0	0.025	0.036	9.929	0.014	0.014	0.000	0.000	0.000	0.000
89	A	126	GLU	-1	-0.904	-0.973	13.614	-0.278	-0.278	0.000	0.000	0.000	0.000
90	A	127	SER	0	-0.104	-0.066	15.418	0.044	0.044	0.000	0.000	0.000	0.000
91	A	128	GLY	0	0.016	-0.008	16.768	0.028	0.028	0.000	0.000	0.000	0.000
92	A	129	VAL	0	-0.087	-0.029	17.329	0.006	0.006	0.000	0.000	0.000	0.000
93	A	130	THR	0	0.039	0.009	13.622	-0.031	-0.031	0.000	0.000	0.000	0.000
94	A	131	THR	0	-0.008	0.011	14.423	-0.084	-0.084	0.000	0.000	0.000	0.000
95	A	132	ILE	0	0.002	-0.001	16.082	0.048	0.048	0.000	0.000	0.000	0.000
96	A	133	ARG	1	0.856	0.920	18.498	0.195	0.195	0.000	0.000	0.000	0.000
97	A	134	THR	0	-0.057	-0.038	19.184	0.011	0.011	0.000	0.000	0.000	0.000
98	A	135	LEU	0	-0.031	-0.033	21.948	0.009	0.009	0.000	0.000	0.000	0.000
99	A	136	GLY	0	0.038	0.011	24.894	0.019	0.019	0.000	0.000	0.000	0.000
100	A	137	ASP	-1	-0.853	-0.898	21.680	-0.278	-0.278	0.000	0.000	0.000	0.000
101	A	138	VAL	0	-0.024	-0.025	23.536	0.019	0.019	0.000	0.000	0.000	0.000
102	A	139	GLY	0	0.007	-0.013	23.508	0.018	0.018	0.000	0.000	0.000	0.000
103	A	140	TYR	0	-0.008	-0.032	21.190	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	141	GLU	-1	-0.836	-0.917	18.416	-0.251	-0.251	0.000	0.000	0.000	0.000
105	A	142	VAL	0	0.011	0.002	16.573	-0.045	-0.045	0.000	0.000	0.000	0.000
106	A	143	VAL	0	0.004	0.019	15.787	-0.054	-0.054	0.000	0.000	0.000	0.000
107	A	144	THR	0	-0.035	-0.015	14.182	-0.030	-0.030	0.000	0.000	0.000	0.000
108	A	145	LEU	0	-0.037	-0.019	10.764	-0.055	-0.055	0.000	0.000	0.000	0.000
109	A	146	ARG	1	0.794	0.860	10.957	0.300	0.300	0.000	0.000	0.000	0.000
110	A	147	ASP	-1	-0.794	-0.874	11.384	-0.579	-0.579	0.000	0.000	0.000	0.000
111	A	148	GLN	0	-0.075	-0.038	8.346	-0.110	-0.110	0.000	0.000	0.000	0.000
112	A	149	ILE	0	-0.060	-0.027	6.786	-0.403	-0.403	0.000	0.000	0.000	0.000
113	A	150	ASP	-1	-0.884	-0.935	7.092	-1.245	-1.245	0.000	0.000	0.000	0.000
114	A	151	ALA	0	-0.092	-0.036	8.040	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	152	GLY	0	0.003	0.005	4.341	0.045	0.133	-0.001	-0.020	-0.067	0.000
116	A	153	GLN	0	-0.090	-0.054	2.716	-5.409	-3.398	0.943	-1.194	-1.760	-0.015
117	A	154	ILE	0	-0.074	-0.047	4.355	0.283	0.551	0.000	-0.028	-0.241	0.000
118	A	155	LEU	0	0.026	0.024	4.830	-0.290	-0.290	0.000	0.000	0.000	0.000
119	A	156	GLY	0	0.020	-0.015	5.608	0.375	0.375	0.000	0.000	0.000	0.000
120	A	157	PRO	0	-0.041	-0.002	9.080	-0.117	-0.117	0.000	0.000	0.000	0.000
121	A	158	ARG	1	0.851	0.893	11.776	0.562	0.562	0.000	0.000	0.000	0.000
122	A	159	ILE	0	-0.015	-0.027	13.103	0.088	0.088	0.000	0.000	0.000	0.000
123	A	160	LEU	0	0.004	0.009	15.584	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	161	ALA	0	0.023	0.000	17.937	0.016	0.016	0.000	0.000	0.000	0.000
125	A	162	SER	0	0.015	-0.006	19.859	0.012	0.012	0.000	0.000	0.000	0.000
126	A	163	GLY	0	0.003	0.007	22.529	0.017	0.017	0.000	0.000	0.000	0.000
127	A	164	PRO	0	-0.050	-0.002	23.939	0.000	0.000	0.000	0.000	0.000	0.000
128	A	165	LEU	0	0.021	0.016	27.183	0.000	0.000	0.000	0.000	0.000	0.000
129	A	166	MET	0	-0.018	-0.011	29.617	0.005	0.005	0.000	0.000	0.000	0.000
130	A	167	ALA	0	0.027	-0.005	32.963	0.000	0.000	0.000	0.000	0.000	0.000
131	A	168	ILE	0	0.029	0.036	36.191	0.001	0.001	0.000	0.000	0.000	0.000
132	A	169	PRO	0	-0.066	-0.034	38.248	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	170	GLU	-1	-0.850	-0.929	38.903	-0.076	-0.076	0.000	0.000	0.000	0.000
134	A	171	GLY	0	-0.088	-0.037	39.914	0.003	0.003	0.000	0.000	0.000	0.000
135	A	172	HIS	0	0.036	0.010	37.057	0.003	0.003	0.000	0.000	0.000	0.000
136	A	173	GLY	0	-0.053	-0.023	35.967	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	174	ALA	0	-0.008	0.004	32.543	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	175	PRO	0	-0.027	-0.005	28.125	0.004	0.004	0.000	0.000	0.000	0.000
139	A	176	LEU	0	-0.007	-0.012	30.566	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	177	ILE	0	-0.034	-0.010	29.301	0.006	0.006	0.000	0.000	0.000	0.000
141	A	178	ALA	0	-0.015	-0.021	32.886	0.000	0.000	0.000	0.000	0.000	0.000
142	A	179	LEU	0	-0.045	-0.012	35.917	0.002	0.002	0.000	0.000	0.000	0.000
143	A	180	THR	0	-0.027	-0.048	38.938	0.003	0.003	0.000	0.000	0.000	0.000
144	A	181	SER	0	-0.068	-0.054	42.387	0.004	0.004	0.000	0.000	0.000	0.000
145	A	182	GLY	0	0.036	0.010	43.072	0.003	0.003	0.000	0.000	0.000	0.000
146	A	183	THR	0	-0.059	-0.027	43.850	0.000	0.000	0.000	0.000	0.000	0.000
147	A	184	PRO	0	0.024	-0.008	41.678	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	185	GLU	-1	-0.879	-0.949	40.357	-0.072	-0.072	0.000	0.000	0.000	0.000
149	A	186	GLU	-1	-0.763	-0.821	39.071	-0.081	-0.081	0.000	0.000	0.000	0.000
150	A	187	ALA	0	0.028	0.010	37.226	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	188	ARG	1	0.810	0.871	35.680	0.085	0.085	0.000	0.000	0.000	0.000
152	A	189	THR	0	-0.054	-0.041	34.995	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	190	ALA	0	0.004	0.007	33.693	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	191	VAL	0	0.021	0.008	30.285	-0.009	-0.009	0.000	0.000	0.000	0.000
155	A	192	ALA	0	0.009	0.013	29.927	-0.011	-0.011	0.000	0.000	0.000	0.000
156	A	193	GLN	0	-0.047	-0.025	29.660	-0.008	-0.008	0.000	0.000	0.000	0.000
157	A	194	ASN	0	0.084	0.053	26.741	-0.008	-0.008	0.000	0.000	0.000	0.000
158	A	195	LEU	0	0.016	0.013	25.322	-0.016	-0.016	0.000	0.000	0.000	0.000
159	A	196	LYS	1	0.883	0.954	25.134	0.122	0.122	0.000	0.000	0.000	0.000
160	A	197	ALA	0	-0.068	-0.038	23.850	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	198	GLY	0	0.013	0.015	20.880	-0.018	-0.018	0.000	0.000	0.000	0.000
162	A	199	VAL	0	-0.028	0.005	20.387	-0.034	-0.034	0.000	0.000	0.000	0.000
163	A	200	ASN	0	0.004	0.012	17.962	0.007	0.007	0.000	0.000	0.000	0.000
164	A	201	ALA	0	0.019	-0.001	21.928	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	202	ILE	0	0.010	0.015	24.261	0.005	0.005	0.000	0.000	0.000	0.000
166	A	203	LYS	1	0.847	0.931	27.537	0.160	0.160	0.000	0.000	0.000	0.000
167	A	204	ILE	0	-0.015	-0.007	29.333	0.005	0.005	0.000	0.000	0.000	0.000
168	A	205	ALA	0	0.013	0.016	33.089	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	206	ALA	0	-0.021	-0.020	35.301	0.005	0.005	0.000	0.000	0.000	0.000
170	A	207	THR	0	-0.003	-0.001	38.159	0.005	0.005	0.000	0.000	0.000	0.000
171	A	208	GLY	0	0.084	0.061	38.391	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	209	GLY	0	0.005	-0.003	37.427	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	210	VAL	0	0.030	-0.006	36.602	0.004	0.004	0.000	0.000	0.000	0.000
174	A	211	THR	0	-0.023	0.002	39.226	0.003	0.003	0.000	0.000	0.000	0.000
175	A	212	ASP	-1	-0.869	-0.922	40.631	-0.080	-0.080	0.000	0.000	0.000	0.000
176	A	213	ALA	0	0.029	0.017	43.271	0.000	0.000	0.000	0.000	0.000	0.000
177	A	214	GLN	0	-0.068	-0.039	43.690	0.000	0.000	0.000	0.000	0.000	0.000
178	A	215	GLU	-1	-0.896	-0.947	45.588	-0.060	-0.060	0.000	0.000	0.000	0.000
179	A	216	ILE	0	-0.011	-0.021	47.362	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	217	GLY	0	0.001	0.008	49.729	0.001	0.001	0.000	0.000	0.000	0.000
181	A	218	GLU	-1	-0.870	-0.923	48.692	-0.059	-0.059	0.000	0.000	0.000	0.000
182	A	219	ALA	0	-0.014	-0.012	49.511	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	220	GLY	0	0.009	-0.023	47.036	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	221	SER	0	-0.073	-0.035	46.044	0.002	0.002	0.000	0.000	0.000	0.000
185	A	222	PRO	0	0.001	0.014	45.299	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	223	GLN	0	0.005	-0.008	43.693	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	224	MET	0	-0.016	0.011	37.346	0.002	0.002	0.000	0.000	0.000	0.000
188	A	225	SER	0	-0.006	-0.005	41.865	0.000	0.000	0.000	0.000	0.000	0.000
189	A	226	VAL	0	0.026	0.008	42.008	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	227	GLU	-1	-0.892	-0.955	42.090	-0.073	-0.073	0.000	0.000	0.000	0.000
191	A	228	GLN	0	0.029	0.031	40.008	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	229	MET	0	0.047	0.025	37.471	-0.006	-0.006	0.000	0.000	0.000	0.000
193	A	230	ARG	1	0.958	0.991	37.405	0.074	0.074	0.000	0.000	0.000	0.000
194	A	231	ALA	0	-0.050	-0.011	38.514	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	232	ILE	0	0.006	0.004	33.012	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	233	CYS	0	-0.017	-0.015	33.683	-0.009	-0.009	0.000	0.000	0.000	0.000
197	A	234	ASP	-1	-0.831	-0.889	34.079	-0.100	-0.100	0.000	0.000	0.000	0.000
198	A	235	GLU	-1	-0.861	-0.926	32.607	-0.108	-0.108	0.000	0.000	0.000	0.000
199	A	236	ALA	0	0.024	0.004	29.626	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	237	HIS	1	0.806	0.887	29.692	0.125	0.125	0.000	0.000	0.000	0.000
201	A	238	GLN	0	-0.063	-0.011	31.461	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	239	TYR	0	-0.068	-0.032	27.085	0.001	0.001	0.000	0.000	0.000	0.000
203	A	240	GLY	0	-0.034	-0.010	26.643	-0.015	-0.015	0.000	0.000	0.000	0.000
204	A	241	VAL	0	-0.030	-0.005	24.637	-0.017	-0.017	0.000	0.000	0.000	0.000
205	A	242	ILE	0	-0.043	-0.011	24.589	0.015	0.015	0.000	0.000	0.000	0.000
206	A	243	VAL	0	0.003	-0.028	27.387	-0.008	-0.008	0.000	0.000	0.000	0.000
207	A	244	GLY	0	-0.004	0.014	29.664	0.003	0.003	0.000	0.000	0.000	0.000
208	A	245	ALA	0	0.005	-0.010	30.576	0.003	0.003	0.000	0.000	0.000	0.000
209	A	246	HIS	0	-0.068	-0.044	33.059	-0.007	-0.007	0.000	0.000	0.000	0.000
210	A	247	ALA	0	0.032	0.006	34.408	0.005	0.005	0.000	0.000	0.000	0.000
211	A	248	GLN	0	0.000	0.003	38.048	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	249	SER	0	0.045	0.017	40.158	0.004	0.004	0.000	0.000	0.000	0.000
213	A	250	PRO	0	0.066	0.026	42.870	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	251	GLU	-1	-0.826	-0.887	44.747	-0.070	-0.070	0.000	0.000	0.000	0.000
215	A	252	GLY	0	0.036	0.019	41.786	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	253	VAL	0	-0.014	-0.001	39.336	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	254	ARG	1	0.847	0.882	40.989	0.065	0.065	0.000	0.000	0.000	0.000
218	A	255	ARG	1	0.767	0.861	42.563	0.071	0.071	0.000	0.000	0.000	0.000
219	A	256	SER	0	0.023	-0.014	37.365	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	257	LEU	0	-0.009	-0.006	37.935	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	258	LEU	0	-0.030	-0.013	39.963	0.000	0.000	0.000	0.000	0.000	0.000
222	A	259	ALA	0	-0.072	-0.032	39.069	0.001	0.001	0.000	0.000	0.000	0.000
223	A	260	GLY	0	0.011	0.006	37.710	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	261	VAL	0	-0.002	-0.004	33.346	-0.007	-0.007	0.000	0.000	0.000	0.000
225	A	262	ASP	-1	-0.748	-0.841	30.531	-0.148	-0.148	0.000	0.000	0.000	0.000
226	A	263	THR	0	-0.055	-0.035	28.793	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	264	ILE	0	0.008	0.015	32.004	0.002	0.002	0.000	0.000	0.000	0.000
228	A	265	GLU	-1	-0.768	-0.870	29.783	-0.171	-0.171	0.000	0.000	0.000	0.000
229	A	266	HIS	0	0.007	0.005	32.529	0.008	0.008	0.000	0.000	0.000	0.000
230	A	267	GLY	0	0.016	0.006	35.365	0.002	0.002	0.000	0.000	0.000	0.000
231	A	268	SER	0	-0.012	-0.016	38.342	0.003	0.003	0.000	0.000	0.000	0.000
232	A	269	VAL	0	-0.020	-0.003	42.005	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	270	LEU	0	-0.031	-0.024	40.876	0.000	0.000	0.000	0.000	0.000	0.000
234	A	271	ASP	-1	-0.802	-0.903	45.348	-0.067	-0.067	0.000	0.000	0.000	0.000
235	A	272	ASP	-1	-0.880	-0.971	46.832	-0.068	-0.068	0.000	0.000	0.000	0.000
236	A	273	GLU	-1	-0.881	-0.883	47.627	-0.068	-0.068	0.000	0.000	0.000	0.000
237	A	274	LEU	0	0.008	-0.006	43.514	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	275	ILE	0	0.006	0.004	42.815	-0.005	-0.005	0.000	0.000	0.000	0.000
239	A	276	GLY	0	-0.018	-0.011	42.718	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	277	MET	0	-0.016	-0.011	42.429	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	278	PHE	0	-0.012	0.000	36.435	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	279	ARG	1	0.841	0.910	38.504	0.078	0.078	0.000	0.000	0.000	0.000
243	A	280	HIS	0	-0.020	-0.004	39.723	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	281	ASN	0	-0.010	-0.011	38.038	0.007	0.007	0.000	0.000	0.000	0.000
245	A	282	PRO	0	-0.031	-0.029	38.751	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	283	ASN	0	-0.040	-0.008	39.134	0.002	0.002	0.000	0.000	0.000	0.000
247	A	284	ALA	0	-0.017	0.008	34.679	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	285	LEU	0	-0.044	-0.011	28.567	0.003	0.003	0.000	0.000	0.000	0.000
249	A	286	ARG	1	0.820	0.881	27.144	0.186	0.186	0.000	0.000	0.000	0.000
250	A	287	GLY	0	0.013	0.015	33.477	0.003	0.003	0.000	0.000	0.000	0.000
251	A	288	TYR	0	-0.038	-0.001	30.496	0.003	0.003	0.000	0.000	0.000	0.000
252	A	289	SER	0	-0.009	-0.009	34.415	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	290	ALA	0	-0.043	-0.024	31.486	0.003	0.003	0.000	0.000	0.000	0.000
254	A	291	LEU	0	0.004	0.001	33.625	0.001	0.001	0.000	0.000	0.000	0.000
255	A	292	ILE	0	-0.002	-0.001	28.470	-0.007	-0.007	0.000	0.000	0.000	0.000
256	A	293	PRO	0	0.041	0.015	31.673	0.001	0.001	0.000	0.000	0.000	0.000
257	A	294	THR	0	-0.027	-0.002	29.379	0.002	0.002	0.000	0.000	0.000	0.000
258	A	295	LEU	0	0.017	-0.003	31.777	0.006	0.006	0.000	0.000	0.000	0.000
259	A	296	SER	0	-0.052	-0.070	30.168	0.005	0.005	0.000	0.000	0.000	0.000
260	A	297	ALA	0	-0.023	-0.010	31.280	0.003	0.003	0.000	0.000	0.000	0.000
261	A	298	GLY	0	-0.014	-0.007	32.844	0.005	0.005	0.000	0.000	0.000	0.000
262	A	299	LEU	0	0.014	0.005	36.379	0.006	0.006	0.000	0.000	0.000	0.000
263	A	300	PRO	0	0.041	0.022	33.884	0.007	0.007	0.000	0.000	0.000	0.000
264	A	301	LEU	0	0.004	-0.001	37.091	0.005	0.005	0.000	0.000	0.000	0.000
265	A	302	THR	0	-0.080	-0.037	39.520	0.005	0.005	0.000	0.000	0.000	0.000
266	A	303	LEU	0	-0.061	-0.029	38.696	0.004	0.004	0.000	0.000	0.000	0.000
267	A	304	LEU	0	-0.009	0.017	36.705	0.003	0.003	0.000	0.000	0.000	0.000
268	A	305	GLY	0	0.023	0.022	41.360	0.001	0.001	0.000	0.000	0.000	0.000
269	A	306	GLN	0	-0.033	-0.043	42.768	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	307	ASP	-1	-0.957	-0.964	43.852	-0.059	-0.059	0.000	0.000	0.000	0.000
271	A	308	VAL	0	-0.028	-0.010	38.545	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	309	THR	0	-0.017	-0.024	38.580	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	310	GLY	0	-0.015	-0.003	39.598	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	311	ILE	0	-0.062	-0.014	40.512	0.001	0.001	0.000	0.000	0.000	0.000
275	A	312	THR	0	0.009	-0.031	43.110	0.003	0.003	0.000	0.000	0.000	0.000
276	A	313	ASP	-1	-0.834	-0.921	46.478	-0.054	-0.054	0.000	0.000	0.000	0.000
277	A	314	ILE	0	-0.010	-0.009	47.677	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	315	GLN	0	0.077	0.065	41.930	0.001	0.001	0.000	0.000	0.000	0.000
279	A	316	LEU	0	0.012	0.029	44.200	-0.004	-0.004	0.000	0.000	0.000	0.000
280	A	317	GLU	-1	-0.878	-0.942	45.550	-0.060	-0.060	0.000	0.000	0.000	0.000
281	A	318	ASN	0	-0.054	-0.030	44.601	0.001	0.001	0.000	0.000	0.000	0.000
282	A	319	SER	0	0.021	-0.011	41.538	-0.004	-0.004	0.000	0.000	0.000	0.000
283	A	320	LYS	1	0.884	0.945	42.808	0.062	0.062	0.000	0.000	0.000	0.000
284	A	321	ASN	0	-0.092	-0.044	45.203	0.000	0.000	0.000	0.000	0.000	0.000
285	A	322	VAL	0	0.010	0.015	40.014	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	323	VAL	0	0.001	-0.011	39.156	-0.004	-0.004	0.000	0.000	0.000	0.000
287	A	324	GLY	0	0.006	0.016	41.335	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	325	GLY	0	-0.018	-0.012	43.687	0.000	0.000	0.000	0.000	0.000	0.000
289	A	326	MET	0	-0.032	0.000	35.734	0.000	0.000	0.000	0.000	0.000	0.000
290	A	327	VAL	0	0.001	0.005	39.489	-0.003	-0.003	0.000	0.000	0.000	0.000
291	A	328	SER	0	-0.033	-0.020	40.915	0.000	0.000	0.000	0.000	0.000	0.000
292	A	329	GLY	0	0.061	0.021	41.554	0.001	0.001	0.000	0.000	0.000	0.000
293	A	330	ALA	0	-0.007	0.007	37.478	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	331	ARG	1	0.810	0.874	39.145	0.073	0.073	0.000	0.000	0.000	0.000
295	A	332	GLN	0	-0.013	-0.004	41.775	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	333	ALA	0	0.047	0.023	38.634	0.001	0.001	0.000	0.000	0.000	0.000
297	A	334	HIS	1	0.828	0.930	37.464	0.101	0.101	0.000	0.000	0.000	0.000
298	A	335	GLU	-1	-0.835	-0.879	39.637	-0.070	-0.070	0.000	0.000	0.000	0.000
299	A	336	ALA	0	-0.060	-0.025	42.549	0.003	0.003	0.000	0.000	0.000	0.000
300	A	337	GLY	0	0.001	0.006	39.459	0.001	0.001	0.000	0.000	0.000	0.000
301	A	338	LEU	0	-0.051	-0.014	37.820	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	339	MET	0	-0.008	0.001	30.775	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	340	ILE	0	-0.029	-0.009	33.065	0.000	0.000	0.000	0.000	0.000	0.000
304	A	341	GLY	0	0.054	0.016	29.005	-0.004	-0.004	0.000	0.000	0.000	0.000
305	A	342	VAL	0	-0.041	-0.021	25.757	0.010	0.010	0.000	0.000	0.000	0.000
306	A	343	GLY	0	0.039	0.011	25.943	-0.021	-0.021	0.000	0.000	0.000	0.000
307	A	344	THR	0	0.000	-0.002	25.960	0.006	0.006	0.000	0.000	0.000	0.000
308	A	345	ASP	-1	-0.805	-0.900	26.775	-0.148	-0.148	0.000	0.000	0.000	0.000
309	A	346	THR	0	0.001	-0.027	22.224	0.008	0.008	0.000	0.000	0.000	0.000
310	A	347	GLY	0	0.004	0.009	25.370	-0.004	-0.004	0.000	0.000	0.000	0.000
311	A	348	MET	0	0.014	0.005	25.911	0.015	0.015	0.000	0.000	0.000	0.000
312	A	349	THR	0	-0.018	-0.015	29.242	-0.005	-0.005	0.000	0.000	0.000	0.000
313	A	350	PHE	0	0.004	0.000	30.960	0.000	0.000	0.000	0.000	0.000	0.000
314	A	351	VAL	0	0.008	0.022	27.069	0.001	0.001	0.000	0.000	0.000	0.000
315	A	352	PRO	0	-0.006	-0.003	25.941	-0.012	-0.012	0.000	0.000	0.000	0.000
316	A	353	GLN	0	0.018	-0.010	20.502	-0.019	-0.019	0.000	0.000	0.000	0.000
317	A	354	TYR	0	-0.041	-0.055	21.241	-0.024	-0.024	0.000	0.000	0.000	0.000
318	A	355	ALA	0	-0.019	-0.008	22.301	0.004	0.004	0.000	0.000	0.000	0.000
319	A	356	THR	0	0.059	0.036	22.063	0.009	0.009	0.000	0.000	0.000	0.000
320	A	357	TRP	0	0.005	0.001	24.841	0.006	0.006	0.000	0.000	0.000	0.000
321	A	358	ARG	1	0.866	0.925	26.374	0.123	0.123	0.000	0.000	0.000	0.000
322	A	359	GLU	-1	-0.729	-0.840	28.454	-0.136	-0.136	0.000	0.000	0.000	0.000
323	A	360	LEU	0	-0.032	-0.017	26.395	0.006	0.006	0.000	0.000	0.000	0.000
324	A	361	GLU	-1	-0.850	-0.925	30.506	-0.104	-0.104	0.000	0.000	0.000	0.000
325	A	362	LEU	0	-0.021	0.000	32.736	0.009	0.009	0.000	0.000	0.000	0.000
326	A	363	LEU	0	0.011	0.006	31.442	0.007	0.007	0.000	0.000	0.000	0.000
327	A	364	VAL	0	-0.068	-0.031	34.236	0.005	0.005	0.000	0.000	0.000	0.000
328	A	365	ALA	0	-0.048	-0.017	36.725	0.006	0.006	0.000	0.000	0.000	0.000
329	A	366	TYR	0	-0.021	-0.013	38.000	0.006	0.006	0.000	0.000	0.000	0.000
330	A	367	ALA	0	-0.028	-0.015	37.319	0.003	0.003	0.000	0.000	0.000	0.000
331	A	368	GLY	0	-0.003	-0.004	39.451	0.000	0.000	0.000	0.000	0.000	0.000
332	A	369	PHE	0	-0.039	-0.018	33.521	0.000	0.000	0.000	0.000	0.000	0.000
333	A	370	SER	0	0.015	-0.013	36.697	0.002	0.002	0.000	0.000	0.000	0.000
334	A	371	PRO	0	0.081	0.006	33.128	-0.006	-0.006	0.000	0.000	0.000	0.000
335	A	372	ALA	0	0.032	0.013	31.759	-0.009	-0.009	0.000	0.000	0.000	0.000
336	A	373	GLU	-1	-0.811	-0.889	31.403	-0.111	-0.111	0.000	0.000	0.000	0.000
337	A	374	ALA	0	0.010	0.016	31.220	-0.008	-0.008	0.000	0.000	0.000	0.000
338	A	375	LEU	0	0.000	-0.017	26.510	-0.012	-0.012	0.000	0.000	0.000	0.000
339	A	376	HIS	0	-0.016	0.008	26.793	-0.017	-0.017	0.000	0.000	0.000	0.000
340	A	377	ALA	0	-0.010	-0.009	27.925	-0.010	-0.010	0.000	0.000	0.000	0.000
341	A	378	ALA	0	-0.004	-0.007	24.865	-0.010	-0.010	0.000	0.000	0.000	0.000
342	A	379	THR	0	-0.029	-0.026	22.289	-0.019	-0.019	0.000	0.000	0.000	0.000
343	A	380	ALA	0	0.050	0.026	23.926	-0.012	-0.012	0.000	0.000	0.000	0.000
344	A	381	VAL	0	-0.015	-0.004	25.763	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	382	ASN	0	0.046	0.013	23.906	0.013	0.013	0.000	0.000	0.000	0.000
346	A	383	ALA	0	0.005	0.015	22.349	-0.009	-0.009	0.000	0.000	0.000	0.000
347	A	384	SER	0	-0.015	-0.006	23.525	-0.002	-0.002	0.000	0.000	0.000	0.000
348	A	385	ILE	0	-0.020	-0.002	26.706	0.003	0.003	0.000	0.000	0.000	0.000
349	A	386	LEU	0	-0.036	-0.026	21.380	0.007	0.007	0.000	0.000	0.000	0.000
350	A	387	GLY	0	-0.009	0.004	23.182	-0.012	-0.012	0.000	0.000	0.000	0.000
351	A	388	VAL	0	0.005	0.002	19.056	-0.011	-0.011	0.000	0.000	0.000	0.000
352	A	389	ASP	-1	-0.869	-0.934	20.722	-0.241	-0.241	0.000	0.000	0.000	0.000
353	A	390	ALA	0	-0.013	-0.001	22.354	0.005	0.005	0.000	0.000	0.000	0.000
354	A	391	GLU	-1	-0.886	-0.936	15.720	-0.546	-0.546	0.000	0.000	0.000	0.000
355	A	392	THR	0	-0.015	-0.027	16.273	-0.021	-0.021	0.000	0.000	0.000	0.000
356	A	393	GLY	0	0.040	0.019	18.799	0.032	0.032	0.000	0.000	0.000	0.000
357	A	394	SER	0	-0.072	-0.072	20.791	0.019	0.019	0.000	0.000	0.000	0.000
358	A	395	LEU	0	-0.021	-0.002	18.761	-0.021	-0.021	0.000	0.000	0.000	0.000
359	A	396	GLU	-1	-0.861	-0.911	21.040	-0.163	-0.163	0.000	0.000	0.000	0.000
360	A	397	VAL	0	0.004	-0.008	20.552	-0.024	-0.024	0.000	0.000	0.000	0.000
361	A	398	GLY	0	-0.015	0.003	19.453	0.012	0.012	0.000	0.000	0.000	0.000
362	A	399	LYS	1	0.821	0.922	18.331	0.219	0.219	0.000	0.000	0.000	0.000
363	A	400	SER	0	0.002	-0.013	13.241	-0.048	-0.048	0.000	0.000	0.000	0.000
364	A	401	ALA	0	0.019	0.002	12.153	0.058	0.058	0.000	0.000	0.000	0.000
365	A	402	ASP	-1	-0.816	-0.854	12.479	-0.752	-0.752	0.000	0.000	0.000	0.000
366	A	403	LEU	0	-0.035	-0.027	14.048	0.080	0.080	0.000	0.000	0.000	0.000
367	A	404	LEU	0	0.007	0.019	15.336	-0.032	-0.032	0.000	0.000	0.000	0.000
368	A	405	VAL	0	-0.009	-0.010	16.931	0.033	0.033	0.000	0.000	0.000	0.000
369	A	406	LEU	0	0.022	0.010	19.474	0.001	0.001	0.000	0.000	0.000	0.000
370	A	407	ASN	0	0.014	-0.021	22.748	0.015	0.015	0.000	0.000	0.000	0.000
371	A	408	ALA	0	-0.004	0.004	25.385	0.012	0.012	0.000	0.000	0.000	0.000
372	A	409	ASN	0	0.006	-0.023	27.112	-0.020	-0.020	0.000	0.000	0.000	0.000
373	A	410	PRO	0	0.025	0.018	26.201	0.006	0.006	0.000	0.000	0.000	0.000
374	A	411	LEU	0	-0.059	-0.032	29.166	0.002	0.002	0.000	0.000	0.000	0.000
375	A	412	ASP	-1	-0.917	-0.943	32.036	-0.083	-0.083	0.000	0.000	0.000	0.000
376	A	413	ASP	-1	-0.861	-0.932	32.248	-0.093	-0.093	0.000	0.000	0.000	0.000
377	A	414	LEU	0	0.029	0.012	29.556	-0.007	-0.007	0.000	0.000	0.000	0.000
378	A	415	ARG	1	0.838	0.908	28.654	0.091	0.091	0.000	0.000	0.000	0.000
379	A	416	ALA	0	-0.082	-0.039	27.488	-0.004	-0.004	0.000	0.000	0.000	0.000
380	A	417	LEU	0	-0.050	-0.042	24.078	-0.009	-0.009	0.000	0.000	0.000	0.000
381	A	418	GLU	-1	-0.853	-0.903	23.442	-0.136	-0.136	0.000	0.000	0.000	0.000
382	A	419	HIS	0	-0.066	-0.035	22.728	-0.013	-0.013	0.000	0.000	0.000	0.000
383	A	420	PRO	0	-0.001	0.009	18.560	0.012	0.012	0.000	0.000	0.000	0.000
384	A	421	ALA	0	-0.069	-0.031	19.838	0.012	0.012	0.000	0.000	0.000	0.000
385	A	422	LEU	0	-0.015	-0.018	12.641	0.013	0.013	0.000	0.000	0.000	0.000
386	A	423	VAL	0	0.002	0.023	13.283	0.007	0.007	0.000	0.000	0.000	0.000
387	A	424	ILE	0	-0.040	-0.014	10.208	-0.022	-0.022	0.000	0.000	0.000	0.000
388	A	425	ALA	0	0.031	0.013	8.890	0.084	0.084	0.000	0.000	0.000	0.000
389	A	426	ALA	0	0.034	0.019	8.313	-0.258	-0.258	0.000	0.000	0.000	0.000
390	A	427	GLY	0	0.003	-0.006	8.507	-0.174	-0.174	0.000	0.000	0.000	0.000
391	A	428	HIS	0	-0.015	-0.011	2.736	-0.907	0.219	0.172	-0.441	-0.858	-0.003
392	A	429	PRO	0	-0.018	-0.007	6.734	0.127	0.127	0.000	0.000	0.000	0.000
393	A	430	VAL	0	0.018	0.013	7.734	-0.044	-0.044	0.000	0.000	0.000	0.000
394	A	431	TRP	0	0.001	0.007	7.640	0.055	0.055	0.000	0.000	0.000	0.000
395	A	432	ARG	1	0.855	0.909	10.551	0.221	0.221	0.000	0.000	0.000	0.000
396	A	433	PRO	0	-0.037	-0.017	13.142	-0.008	-0.008	0.000	0.000	0.000	0.000
397	A	434	GLY	0	0.083	0.055	16.630	0.002	0.002	0.000	0.000	0.000	0.000
398	A	435	PRO	0	-0.009	0.009	17.758	0.006	0.006	0.000	0.000	0.000	0.000
399	A	436	LYS	1	0.885	0.937	19.199	0.143	0.143	0.000	0.000	0.000	0.000
400	A	437	ARG	1	0.879	0.931	21.598	0.144	0.144	0.000	0.000	0.000	0.000
401	A	438	PHE	0	-0.028	-0.017	24.446	0.008	0.008	0.000	0.000	0.000	0.000
402	A	439	ALA	0	0.021	0.006	28.227	0.001	0.001	0.000	0.000	0.000	0.000
403	A	440	ASP	-1	-0.882	-0.941	31.003	-0.087	-0.087	0.000	0.000	0.000	0.000
404	A	441	ILE	0	0.039	0.016	29.271	0.001	0.001	0.000	0.000	0.000	0.000
405	A	442	ASP	-1	-0.804	-0.893	28.114	-0.129	-0.129	0.000	0.000	0.000	0.000
406	A	443	ALA	0	-0.031	-0.013	31.578	0.002	0.002	0.000	0.000	0.000	0.000
407	A	444	LEU	0	0.001	0.004	35.009	0.002	0.002	0.000	0.000	0.000	0.000
408	A	445	LEU	0	-0.016	-0.010	31.138	0.001	0.001	0.000	0.000	0.000	0.000
409	A	446	ASP	-1	-0.772	-0.852	33.381	-0.098	-0.098	0.000	0.000	0.000	0.000
410	A	447	GLU	-1	-1.007	-0.990	35.704	-0.060	-0.060	0.000	0.000	0.000	0.000
411	A	448	ALA	0	-0.015	-0.014	37.712	0.002	0.002	0.000	0.000	0.000	0.000
412	A	449	TYR	0	-0.030	-0.035	33.139	0.001	0.001	0.000	0.000	0.000	0.000
413	A	450	ALA	0	-0.077	-0.009	38.261	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:9:PRO)