FMO DATABASE

FMODB ID: LNZG9

Calculation Name: 2P9B-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

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	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422
Remarks

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	-6702352.871533
FMO2-HF: Nuclear repulsion	6551554.579698
FMO2-HF: Total energy	-150798.291834
FMO2-MP2: Total energy	-151239.921939

3D Structure Molmil

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.
-9.549	-4.347	1.378	-2.658	-3.921	-0.011

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 : -0.055 / q_NPA : -0.020

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	0.019	0.014	3.801	-2.374	-0.029	-0.032	-1.098	-1.214	0.006
4	A	12	GLU	-1	-0.935	-0.964	6.307	0.537	0.537	0.000	0.000	0.000	0.000
5	A	13	PRO	0	0.000	0.013	8.768	-0.059	-0.059	0.000	0.000	0.000	0.000
6	A	14	PHE	0	0.007	-0.004	10.489	0.066	0.066	0.000	0.000	0.000	0.000
7	A	15	ALA	0	0.022	0.007	14.287	-0.014	-0.014	0.000	0.000	0.000	0.000
8	A	16	LEU	0	-0.024	0.006	17.069	0.015	0.015	0.000	0.000	0.000	0.000
9	A	17	ALA	0	0.004	-0.004	18.646	0.002	0.002	0.000	0.000	0.000	0.000
10	A	18	HIS	1	0.828	0.913	22.387	0.055	0.055	0.000	0.000	0.000	0.000
11	A	19	ALA	0	0.047	0.048	22.464	0.004	0.004	0.000	0.000	0.000	0.000
12	A	20	THR	0	-0.040	-0.022	24.565	0.007	0.007	0.000	0.000	0.000	0.000
13	A	21	ILE	0	0.012	-0.003	23.312	-0.006	-0.006	0.000	0.000	0.000	0.000
14	A	22	VAL	0	0.007	0.014	24.988	0.011	0.011	0.000	0.000	0.000	0.000
15	A	23	THR	0	-0.023	-0.040	25.035	-0.011	-0.011	0.000	0.000	0.000	0.000
16	A	24	GLY	0	0.054	0.042	25.587	-0.010	-0.010	0.000	0.000	0.000	0.000
17	A	25	ASP	-1	-0.815	-0.878	27.154	-0.098	-0.098	0.000	0.000	0.000	0.000
18	A	26	LYS	1	0.952	0.958	29.782	0.108	0.108	0.000	0.000	0.000	0.000
19	A	27	ALA	0	-0.033	-0.011	33.084	0.004	0.004	0.000	0.000	0.000	0.000
20	A	28	GLY	0	0.029	0.021	31.814	0.004	0.004	0.000	0.000	0.000	0.000
21	A	29	THR	0	-0.103	-0.072	31.043	0.006	0.006	0.000	0.000	0.000	0.000
22	A	30	ILE	0	-0.013	-0.013	29.625	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	31	LEU	0	-0.024	-0.010	27.262	0.007	0.007	0.000	0.000	0.000	0.000
24	A	32	ARG	1	0.956	0.969	28.363	0.059	0.059	0.000	0.000	0.000	0.000
25	A	33	ASN	0	0.018	0.014	28.058	0.000	0.000	0.000	0.000	0.000	0.000
26	A	34	MET	0	0.021	0.043	25.106	0.008	0.008	0.000	0.000	0.000	0.000
27	A	35	THR	0	0.041	0.007	21.237	0.001	0.001	0.000	0.000	0.000	0.000
28	A	36	ILE	0	-0.011	0.011	17.628	0.002	0.002	0.000	0.000	0.000	0.000
29	A	37	VAL	0	-0.056	-0.026	17.756	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	38	VAL	0	0.001	0.003	11.866	-0.010	-0.010	0.000	0.000	0.000	0.000
31	A	39	GLY	0	0.098	0.054	14.019	0.025	0.025	0.000	0.000	0.000	0.000
32	A	40	ALA	0	0.014	-0.012	10.699	-0.072	-0.072	0.000	0.000	0.000	0.000
33	A	41	ASP	-1	-0.920	-0.958	9.779	-0.368	-0.368	0.000	0.000	0.000	0.000
34	A	42	GLY	0	0.002	0.013	9.912	-0.088	-0.088	0.000	0.000	0.000	0.000
35	A	43	ARG	1	0.874	0.948	10.591	0.322	0.322	0.000	0.000	0.000	0.000
36	A	44	ILE	0	-0.014	0.001	14.329	0.026	0.026	0.000	0.000	0.000	0.000
37	A	45	GLU	-1	-0.838	-0.914	16.651	-0.117	-0.117	0.000	0.000	0.000	0.000
38	A	46	GLN	0	-0.037	-0.034	19.181	0.027	0.027	0.000	0.000	0.000	0.000
39	A	47	VAL	0	0.027	0.014	20.859	-0.014	-0.014	0.000	0.000	0.000	0.000
40	A	48	ALA	0	-0.002	0.004	23.388	0.007	0.007	0.000	0.000	0.000	0.000
41	A	49	PRO	0	0.040	0.017	25.981	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	50	SER	0	0.003	-0.028	25.237	0.003	0.003	0.000	0.000	0.000	0.000
43	A	51	ILE	0	-0.100	-0.044	27.168	0.004	0.004	0.000	0.000	0.000	0.000
44	A	52	GLU	-1	-0.924	-0.965	29.231	-0.049	-0.049	0.000	0.000	0.000	0.000
45	A	53	THR	0	-0.014	-0.003	23.625	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	54	SER	0	-0.066	-0.023	25.302	0.003	0.003	0.000	0.000	0.000	0.000
47	A	55	ILE	0	-0.009	-0.019	19.617	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	56	PRO	0	-0.012	0.008	19.123	0.014	0.014	0.000	0.000	0.000	0.000
49	A	57	ALA	0	0.030	-0.001	19.552	0.001	0.001	0.000	0.000	0.000	0.000
50	A	58	GLU	-1	-0.980	-0.996	14.275	0.133	0.133	0.000	0.000	0.000	0.000
51	A	59	TYR	0	-0.093	-0.049	14.770	0.006	0.006	0.000	0.000	0.000	0.000
52	A	60	HIS	0	-0.016	0.002	9.846	-0.010	-0.010	0.000	0.000	0.000	0.000
53	A	61	TYR	0	-0.016	-0.025	14.954	-0.025	-0.025	0.000	0.000	0.000	0.000
54	A	62	LEU	0	-0.001	0.004	13.574	0.010	0.010	0.000	0.000	0.000	0.000
55	A	63	ASP	-1	-0.840	-0.926	17.882	-0.056	-0.056	0.000	0.000	0.000	0.000
56	A	64	GLY	0	0.022	0.005	21.481	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	65	THR	0	-0.022	-0.031	22.276	0.000	0.000	0.000	0.000	0.000	0.000
58	A	66	GLY	0	-0.099	-0.049	25.731	0.001	0.001	0.000	0.000	0.000	0.000
59	A	67	LYS	1	0.893	0.972	21.946	0.079	0.079	0.000	0.000	0.000	0.000
60	A	68	ILE	0	0.013	0.005	24.012	0.005	0.005	0.000	0.000	0.000	0.000
61	A	69	VAL	0	-0.020	0.008	19.021	-0.009	-0.009	0.000	0.000	0.000	0.000
62	A	70	MET	0	0.000	0.007	20.802	0.021	0.021	0.000	0.000	0.000	0.000
63	A	71	PRO	0	0.019	0.007	19.386	-0.021	-0.021	0.000	0.000	0.000	0.000
64	A	72	GLY	0	-0.011	0.005	17.105	0.011	0.011	0.000	0.000	0.000	0.000
65	A	73	LEU	0	0.011	-0.003	18.097	0.017	0.017	0.000	0.000	0.000	0.000
66	A	74	ILE	0	0.002	0.006	18.936	-0.030	-0.030	0.000	0.000	0.000	0.000
67	A	75	ASN	0	-0.001	-0.013	20.784	0.029	0.029	0.000	0.000	0.000	0.000
68	A	76	ALA	0	0.029	-0.002	21.997	-0.014	-0.014	0.000	0.000	0.000	0.000
69	A	77	HIS	0	-0.004	0.008	24.458	0.008	0.008	0.000	0.000	0.000	0.000
70	A	78	THR	0	-0.021	0.001	20.923	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	79	HIS	1	0.887	0.957	22.923	0.134	0.134	0.000	0.000	0.000	0.000
72	A	80	LEU	0	0.000	0.012	16.365	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	81	PHE	0	-0.003	-0.011	20.166	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	82	SER	0	0.027	0.027	22.966	0.002	0.002	0.000	0.000	0.000	0.000
75	A	112	TYR	0	0.029	0.005	19.677	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	113	MET	0	0.080	0.043	19.831	-0.013	-0.013	0.000	0.000	0.000	0.000
77	A	114	ALA	0	0.042	0.021	15.319	-0.014	-0.014	0.000	0.000	0.000	0.000
78	A	115	ALA	0	-0.030	-0.024	15.087	-0.030	-0.030	0.000	0.000	0.000	0.000
79	A	116	THR	0	-0.003	0.001	16.095	-0.011	-0.011	0.000	0.000	0.000	0.000
80	A	117	VAL	0	0.023	0.007	15.308	-0.008	-0.008	0.000	0.000	0.000	0.000
81	A	118	LYS	1	0.988	1.001	9.381	0.305	0.305	0.000	0.000	0.000	0.000
82	A	119	HIS	0	-0.019	0.002	13.281	-0.038	-0.038	0.000	0.000	0.000	0.000
83	A	120	ASN	0	0.002	-0.025	15.353	0.001	0.001	0.000	0.000	0.000	0.000
84	A	121	ALA	0	0.031	0.024	13.292	0.002	0.002	0.000	0.000	0.000	0.000
85	A	122	THR	0	-0.023	-0.020	11.578	-0.052	-0.052	0.000	0.000	0.000	0.000
86	A	123	THR	0	-0.025	-0.001	13.186	0.017	0.017	0.000	0.000	0.000	0.000
87	A	124	LEU	0	0.005	0.007	16.597	0.008	0.008	0.000	0.000	0.000	0.000
88	A	125	LEU	0	0.023	0.042	9.861	0.009	0.009	0.000	0.000	0.000	0.000
89	A	126	GLU	-1	-0.923	-0.980	13.735	-0.207	-0.207	0.000	0.000	0.000	0.000
90	A	127	SER	0	-0.114	-0.072	15.412	0.033	0.033	0.000	0.000	0.000	0.000
91	A	128	GLY	0	0.019	-0.007	16.690	0.021	0.021	0.000	0.000	0.000	0.000
92	A	129	VAL	0	-0.080	-0.024	17.288	0.004	0.004	0.000	0.000	0.000	0.000
93	A	130	THR	0	0.038	0.005	13.321	-0.020	-0.020	0.000	0.000	0.000	0.000
94	A	131	THR	0	-0.005	0.018	14.463	-0.062	-0.062	0.000	0.000	0.000	0.000
95	A	132	ILE	0	-0.005	-0.002	16.437	0.035	0.035	0.000	0.000	0.000	0.000
96	A	133	ARG	1	0.880	0.936	18.736	0.140	0.140	0.000	0.000	0.000	0.000
97	A	134	THR	0	-0.069	-0.031	19.304	0.007	0.007	0.000	0.000	0.000	0.000
98	A	135	LEU	0	-0.008	-0.030	22.080	0.007	0.007	0.000	0.000	0.000	0.000
99	A	136	GLY	0	0.027	0.006	24.999	0.014	0.014	0.000	0.000	0.000	0.000
100	A	137	ASP	-1	-0.834	-0.899	21.653	-0.192	-0.192	0.000	0.000	0.000	0.000
101	A	138	VAL	0	-0.041	-0.031	23.501	0.014	0.014	0.000	0.000	0.000	0.000
102	A	139	GLY	0	-0.004	-0.018	23.478	0.013	0.013	0.000	0.000	0.000	0.000
103	A	140	TYR	0	-0.002	-0.040	21.245	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	141	GLU	-1	-0.813	-0.914	18.377	-0.170	-0.170	0.000	0.000	0.000	0.000
105	A	142	VAL	0	0.009	0.005	16.564	-0.032	-0.032	0.000	0.000	0.000	0.000
106	A	143	VAL	0	0.008	0.020	15.904	-0.040	-0.040	0.000	0.000	0.000	0.000
107	A	144	THR	0	-0.028	-0.011	14.093	-0.019	-0.019	0.000	0.000	0.000	0.000
108	A	145	LEU	0	-0.033	-0.018	10.704	-0.034	-0.034	0.000	0.000	0.000	0.000
109	A	146	ARG	1	0.800	0.882	11.076	0.195	0.195	0.000	0.000	0.000	0.000
110	A	147	ASP	-1	-0.804	-0.889	11.669	-0.383	-0.383	0.000	0.000	0.000	0.000
111	A	148	GLN	0	-0.094	-0.050	8.425	-0.063	-0.063	0.000	0.000	0.000	0.000
112	A	149	ILE	0	-0.060	-0.022	7.032	-0.275	-0.275	0.000	0.000	0.000	0.000
113	A	150	ASP	-1	-0.886	-0.938	7.173	-0.872	-0.872	0.000	0.000	0.000	0.000
114	A	151	ALA	0	-0.086	-0.032	8.015	0.002	0.002	0.000	0.000	0.000	0.000
115	A	152	GLY	0	-0.003	0.002	4.185	0.076	0.161	-0.001	-0.026	-0.058	0.000
116	A	153	GLN	0	-0.083	-0.054	2.557	-3.883	-2.440	1.349	-1.108	-1.683	-0.014
117	A	154	ILE	0	-0.074	-0.047	4.191	0.027	0.324	0.001	-0.040	-0.259	0.000
118	A	155	LEU	0	0.025	0.024	4.776	-0.307	-0.189	-0.001	-0.007	-0.110	0.000
119	A	156	GLY	0	0.022	-0.019	5.567	0.301	0.301	0.000	0.000	0.000	0.000
120	A	157	PRO	0	-0.034	0.001	9.143	-0.094	-0.094	0.000	0.000	0.000	0.000
121	A	158	ARG	1	0.942	0.963	12.005	0.434	0.434	0.000	0.000	0.000	0.000
122	A	159	ILE	0	-0.015	-0.026	13.358	0.063	0.063	0.000	0.000	0.000	0.000
123	A	160	LEU	0	-0.006	0.000	15.841	0.001	0.001	0.000	0.000	0.000	0.000
124	A	161	ALA	0	0.016	-0.004	18.150	0.010	0.010	0.000	0.000	0.000	0.000
125	A	162	SER	0	0.001	-0.016	20.065	0.009	0.009	0.000	0.000	0.000	0.000
126	A	163	GLY	0	0.010	0.012	22.655	0.013	0.013	0.000	0.000	0.000	0.000
127	A	164	PRO	0	-0.049	0.003	24.067	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	165	LEU	0	0.024	0.015	27.266	0.000	0.000	0.000	0.000	0.000	0.000
129	A	166	MET	0	-0.016	-0.012	29.730	0.004	0.004	0.000	0.000	0.000	0.000
130	A	167	ALA	0	0.024	-0.011	33.100	0.000	0.000	0.000	0.000	0.000	0.000
131	A	168	ILE	0	0.027	0.041	36.301	0.001	0.001	0.000	0.000	0.000	0.000
132	A	169	PRO	0	-0.078	-0.040	38.270	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	170	GLU	-1	-0.829	-0.915	38.900	-0.052	-0.052	0.000	0.000	0.000	0.000
134	A	171	GLY	0	-0.090	-0.041	39.910	0.002	0.002	0.000	0.000	0.000	0.000
135	A	172	HIS	0	0.032	0.007	37.040	0.002	0.002	0.000	0.000	0.000	0.000
136	A	173	GLY	0	-0.052	-0.022	35.867	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	174	ALA	0	-0.008	0.003	32.471	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	175	PRO	0	-0.038	-0.010	28.041	0.003	0.003	0.000	0.000	0.000	0.000
139	A	176	LEU	0	-0.003	-0.013	30.573	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	177	ILE	0	-0.024	-0.001	29.456	0.004	0.004	0.000	0.000	0.000	0.000
141	A	178	ALA	0	-0.011	-0.024	32.969	0.000	0.000	0.000	0.000	0.000	0.000
142	A	179	LEU	0	-0.038	-0.007	36.397	0.002	0.002	0.000	0.000	0.000	0.000
143	A	180	THR	0	-0.027	-0.044	39.059	0.002	0.002	0.000	0.000	0.000	0.000
144	A	181	SER	0	-0.067	-0.050	42.485	0.003	0.003	0.000	0.000	0.000	0.000
145	A	182	GLY	0	0.031	0.007	43.227	0.002	0.002	0.000	0.000	0.000	0.000
146	A	183	THR	0	-0.055	-0.014	43.949	0.000	0.000	0.000	0.000	0.000	0.000
147	A	184	PRO	0	0.029	-0.009	41.927	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	185	GLU	-1	-0.876	-0.949	40.608	-0.047	-0.047	0.000	0.000	0.000	0.000
149	A	186	GLU	-1	-0.777	-0.852	39.142	-0.054	-0.054	0.000	0.000	0.000	0.000
150	A	187	ALA	0	0.030	0.014	37.431	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	188	ARG	1	0.833	0.903	35.910	0.057	0.057	0.000	0.000	0.000	0.000
152	A	189	THR	0	-0.034	-0.022	35.223	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	190	ALA	0	0.015	0.009	33.857	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	191	VAL	0	0.013	0.005	30.775	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	192	ALA	0	0.011	0.012	30.180	-0.007	-0.007	0.000	0.000	0.000	0.000
156	A	193	GLN	0	-0.064	-0.033	29.850	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	194	ASN	0	0.084	0.064	26.916	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	195	LEU	0	0.005	0.010	25.554	-0.011	-0.011	0.000	0.000	0.000	0.000
159	A	196	LYS	1	0.882	0.954	25.247	0.073	0.073	0.000	0.000	0.000	0.000
160	A	197	ALA	0	-0.061	-0.035	23.949	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	198	GLY	0	0.013	0.017	21.056	-0.011	-0.011	0.000	0.000	0.000	0.000
162	A	199	VAL	0	-0.028	0.004	20.582	-0.024	-0.024	0.000	0.000	0.000	0.000
163	A	200	ASN	0	0.006	0.015	18.305	0.007	0.007	0.000	0.000	0.000	0.000
164	A	201	ALA	0	0.018	-0.003	22.118	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	202	ILE	0	0.017	0.022	24.548	0.004	0.004	0.000	0.000	0.000	0.000
166	A	203	LYS	1	0.882	0.961	27.783	0.109	0.109	0.000	0.000	0.000	0.000
167	A	204	ILE	0	-0.003	0.001	29.524	0.004	0.004	0.000	0.000	0.000	0.000
168	A	205	ALA	0	0.009	0.008	33.270	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	206	ALA	0	-0.025	-0.021	35.436	0.004	0.004	0.000	0.000	0.000	0.000
170	A	207	THR	0	0.004	0.007	38.300	0.003	0.003	0.000	0.000	0.000	0.000
171	A	208	GLY	0	0.077	0.059	38.488	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	209	GLY	0	-0.002	-0.022	37.474	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	210	VAL	0	0.037	-0.002	36.662	0.003	0.003	0.000	0.000	0.000	0.000
174	A	211	THR	0	-0.005	0.006	39.255	0.002	0.002	0.000	0.000	0.000	0.000
175	A	212	ASP	-1	-0.890	-0.925	40.731	-0.054	-0.054	0.000	0.000	0.000	0.000
176	A	213	ALA	0	0.023	0.007	43.290	0.000	0.000	0.000	0.000	0.000	0.000
177	A	214	GLN	0	-0.075	-0.047	43.977	0.000	0.000	0.000	0.000	0.000	0.000
178	A	215	GLU	-1	-0.928	-0.953	45.700	-0.041	-0.041	0.000	0.000	0.000	0.000
179	A	216	ILE	0	-0.006	-0.017	47.506	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	217	GLY	0	-0.004	-0.001	49.879	0.000	0.000	0.000	0.000	0.000	0.000
181	A	218	GLU	-1	-0.875	-0.941	48.774	-0.041	-0.041	0.000	0.000	0.000	0.000
182	A	219	ALA	0	-0.013	-0.013	50.030	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	220	GLY	0	0.015	-0.016	47.465	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	221	SER	0	-0.077	-0.042	46.029	0.001	0.001	0.000	0.000	0.000	0.000
185	A	222	PRO	0	0.007	0.011	45.392	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	223	GLN	0	0.043	0.027	43.820	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	224	MET	0	-0.017	0.013	37.516	0.001	0.001	0.000	0.000	0.000	0.000
188	A	225	SER	0	0.020	0.027	42.046	0.000	0.000	0.000	0.000	0.000	0.000
189	A	226	VAL	0	0.025	0.007	42.242	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	227	GLU	-1	-0.936	-0.989	42.368	-0.049	-0.049	0.000	0.000	0.000	0.000
191	A	228	GLN	0	0.018	0.028	40.192	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	229	MET	0	0.039	0.023	37.804	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	230	ARG	1	0.963	0.993	37.693	0.050	0.050	0.000	0.000	0.000	0.000
194	A	231	ALA	0	-0.058	-0.017	38.693	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	232	ILE	0	0.003	0.004	33.291	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	233	CYS	0	-0.009	-0.008	33.891	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	234	ASP	-1	-0.869	-0.922	34.188	-0.068	-0.068	0.000	0.000	0.000	0.000
198	A	235	GLU	-1	-0.872	-0.947	32.602	-0.073	-0.073	0.000	0.000	0.000	0.000
199	A	236	ALA	0	0.024	0.005	29.756	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	237	HIS	1	0.804	0.884	29.720	0.087	0.087	0.000	0.000	0.000	0.000
201	A	238	GLN	0	-0.042	0.007	31.365	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	239	TYR	0	-0.070	-0.032	27.000	0.001	0.001	0.000	0.000	0.000	0.000
203	A	240	GLY	0	-0.034	-0.010	26.532	-0.010	-0.010	0.000	0.000	0.000	0.000
204	A	241	VAL	0	-0.025	-0.002	24.735	-0.013	-0.013	0.000	0.000	0.000	0.000
205	A	242	ILE	0	-0.044	-0.014	24.941	0.011	0.011	0.000	0.000	0.000	0.000
206	A	243	VAL	0	0.011	-0.027	27.656	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	244	GLY	0	-0.004	0.012	29.925	0.002	0.002	0.000	0.000	0.000	0.000
208	A	245	ALA	0	0.005	-0.007	30.826	0.002	0.002	0.000	0.000	0.000	0.000
209	A	246	HIS	0	-0.075	-0.042	33.253	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	247	ALA	0	0.036	0.008	34.564	0.004	0.004	0.000	0.000	0.000	0.000
211	A	248	GLN	0	0.017	0.019	38.208	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	249	SER	0	0.056	0.018	40.288	0.003	0.003	0.000	0.000	0.000	0.000
213	A	250	PRO	0	0.048	0.021	43.053	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	251	GLU	-1	-0.841	-0.896	44.967	-0.049	-0.049	0.000	0.000	0.000	0.000
215	A	252	GLY	0	0.035	0.016	41.966	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	253	VAL	0	-0.012	-0.008	39.628	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	254	ARG	1	0.887	0.932	41.236	0.046	0.046	0.000	0.000	0.000	0.000
218	A	255	ARG	1	0.786	0.863	42.830	0.049	0.049	0.000	0.000	0.000	0.000
219	A	256	SER	0	0.034	0.000	37.630	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	257	LEU	0	-0.007	-0.004	38.268	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	258	LEU	0	-0.050	-0.027	40.268	0.000	0.000	0.000	0.000	0.000	0.000
222	A	259	ALA	0	-0.073	-0.033	39.316	0.001	0.001	0.000	0.000	0.000	0.000
223	A	260	GLY	0	0.014	0.009	37.877	0.000	0.000	0.000	0.000	0.000	0.000
224	A	261	VAL	0	0.000	-0.005	33.583	-0.005	-0.005	0.000	0.000	0.000	0.000
225	A	262	ASP	-1	-0.749	-0.840	30.799	-0.104	-0.104	0.000	0.000	0.000	0.000
226	A	263	THR	0	-0.036	-0.009	29.091	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	264	ILE	0	0.010	0.017	32.292	0.002	0.002	0.000	0.000	0.000	0.000
228	A	265	GLU	-1	-0.846	-0.945	30.100	-0.121	-0.121	0.000	0.000	0.000	0.000
229	A	266	HIS	0	0.018	0.007	32.159	0.005	0.005	0.000	0.000	0.000	0.000
230	A	267	GLY	0	0.016	0.004	35.507	0.001	0.001	0.000	0.000	0.000	0.000
231	A	268	SER	0	-0.014	-0.018	38.520	0.002	0.002	0.000	0.000	0.000	0.000
232	A	269	VAL	0	-0.028	-0.006	42.176	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	270	LEU	0	-0.038	-0.036	41.197	0.000	0.000	0.000	0.000	0.000	0.000
234	A	271	ASP	-1	-0.823	-0.911	45.582	-0.048	-0.048	0.000	0.000	0.000	0.000
235	A	272	ASP	-1	-0.875	-0.969	47.115	-0.048	-0.048	0.000	0.000	0.000	0.000
236	A	273	GLU	-1	-0.903	-0.926	47.899	-0.048	-0.048	0.000	0.000	0.000	0.000
237	A	274	LEU	0	0.012	-0.011	43.757	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	275	ILE	0	-0.005	0.004	43.127	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	276	GLY	0	-0.023	-0.015	42.952	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	277	MET	0	-0.025	-0.014	42.711	0.000	0.000	0.000	0.000	0.000	0.000
241	A	278	PHE	0	-0.020	-0.002	36.659	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	279	ARG	1	0.851	0.910	38.669	0.057	0.057	0.000	0.000	0.000	0.000
243	A	280	HIS	0	-0.023	-0.003	39.786	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	281	ASN	0	-0.008	-0.011	38.129	0.005	0.005	0.000	0.000	0.000	0.000
245	A	282	PRO	0	-0.040	-0.031	38.793	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	283	ASN	0	-0.015	-0.003	39.193	0.001	0.001	0.000	0.000	0.000	0.000
247	A	284	ALA	0	-0.004	0.020	34.753	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	285	LEU	0	-0.048	-0.016	28.497	0.002	0.002	0.000	0.000	0.000	0.000
249	A	286	ARG	1	0.835	0.892	27.368	0.131	0.131	0.000	0.000	0.000	0.000
250	A	287	GLY	0	0.013	0.015	33.411	0.001	0.001	0.000	0.000	0.000	0.000
251	A	288	TYR	0	-0.040	-0.003	30.456	0.002	0.002	0.000	0.000	0.000	0.000
252	A	289	SER	0	-0.007	-0.004	34.632	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	290	ALA	0	-0.036	-0.020	31.776	0.002	0.002	0.000	0.000	0.000	0.000
254	A	291	LEU	0	0.003	-0.001	33.917	0.001	0.001	0.000	0.000	0.000	0.000
255	A	292	ILE	0	-0.008	0.002	28.659	-0.005	-0.005	0.000	0.000	0.000	0.000
256	A	293	PRO	0	0.046	0.013	31.886	0.001	0.001	0.000	0.000	0.000	0.000
257	A	294	THR	0	-0.033	-0.011	30.135	0.003	0.003	0.000	0.000	0.000	0.000
258	A	295	LEU	0	0.020	0.002	31.887	0.004	0.004	0.000	0.000	0.000	0.000
259	A	296	SER	0	-0.053	-0.062	30.215	0.004	0.004	0.000	0.000	0.000	0.000
260	A	297	ALA	0	-0.014	-0.004	31.281	0.002	0.002	0.000	0.000	0.000	0.000
261	A	298	GLY	0	-0.020	-0.007	32.853	0.004	0.004	0.000	0.000	0.000	0.000
262	A	299	LEU	0	0.017	0.004	36.392	0.004	0.004	0.000	0.000	0.000	0.000
263	A	300	PRO	0	0.032	0.021	33.801	0.005	0.005	0.000	0.000	0.000	0.000
264	A	301	LEU	0	0.009	-0.001	37.079	0.004	0.004	0.000	0.000	0.000	0.000
265	A	302	THR	0	-0.106	-0.047	39.455	0.004	0.004	0.000	0.000	0.000	0.000
266	A	303	LEU	0	-0.055	-0.026	38.659	0.003	0.003	0.000	0.000	0.000	0.000
267	A	304	LEU	0	-0.011	0.016	36.555	0.002	0.002	0.000	0.000	0.000	0.000
268	A	305	GLY	0	0.027	0.025	41.239	0.001	0.001	0.000	0.000	0.000	0.000
269	A	306	GLN	0	-0.048	-0.047	42.611	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	307	ASP	-1	-0.956	-0.963	43.674	-0.041	-0.041	0.000	0.000	0.000	0.000
271	A	308	VAL	0	-0.028	-0.004	38.398	0.000	0.000	0.000	0.000	0.000	0.000
272	A	309	THR	0	-0.014	-0.022	38.460	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	310	GLY	0	-0.014	-0.003	39.433	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	311	ILE	0	-0.043	-0.003	40.506	0.001	0.001	0.000	0.000	0.000	0.000
275	A	312	THR	0	0.022	-0.013	42.983	0.002	0.002	0.000	0.000	0.000	0.000
276	A	313	ASP	-1	-0.830	-0.927	46.384	-0.037	-0.037	0.000	0.000	0.000	0.000
277	A	314	ILE	0	-0.019	-0.015	47.389	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	315	GLN	0	0.053	0.042	41.731	0.000	0.000	0.000	0.000	0.000	0.000
279	A	316	LEU	0	0.025	0.029	44.163	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	317	GLU	-1	-0.914	-0.964	45.494	-0.042	-0.042	0.000	0.000	0.000	0.000
281	A	318	ASN	0	-0.055	-0.036	44.682	0.000	0.000	0.000	0.000	0.000	0.000
282	A	319	SER	0	0.021	-0.012	41.624	-0.003	-0.003	0.000	0.000	0.000	0.000
283	A	320	LYS	1	0.889	0.950	42.832	0.043	0.043	0.000	0.000	0.000	0.000
284	A	321	ASN	0	-0.031	-0.003	45.218	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	322	VAL	0	-0.003	0.009	40.088	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	323	VAL	0	0.005	-0.006	39.300	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	324	GLY	0	0.006	0.013	41.398	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	325	GLY	0	-0.021	-0.013	43.817	0.000	0.000	0.000	0.000	0.000	0.000
289	A	326	MET	0	-0.029	0.001	35.776	0.000	0.000	0.000	0.000	0.000	0.000
290	A	327	VAL	0	0.004	0.008	39.602	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	328	SER	0	-0.038	-0.024	41.042	0.000	0.000	0.000	0.000	0.000	0.000
292	A	329	GLY	0	0.066	0.021	41.746	0.001	0.001	0.000	0.000	0.000	0.000
293	A	330	ALA	0	0.002	0.012	37.602	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	331	ARG	1	0.901	0.962	39.307	0.053	0.053	0.000	0.000	0.000	0.000
295	A	332	GLN	0	0.011	0.016	41.779	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	333	ALA	0	0.056	0.028	38.739	0.001	0.001	0.000	0.000	0.000	0.000
297	A	334	HIS	1	0.854	0.939	37.208	0.075	0.075	0.000	0.000	0.000	0.000
298	A	335	GLU	-1	-0.932	-0.965	39.643	-0.051	-0.051	0.000	0.000	0.000	0.000
299	A	336	ALA	0	-0.060	-0.025	42.634	0.002	0.002	0.000	0.000	0.000	0.000
300	A	337	GLY	0	0.004	0.006	39.470	0.001	0.001	0.000	0.000	0.000	0.000
301	A	338	LEU	0	-0.053	-0.014	37.950	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	339	MET	0	-0.005	0.002	30.691	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	340	ILE	0	-0.030	-0.007	33.043	0.001	0.001	0.000	0.000	0.000	0.000
304	A	341	GLY	0	0.056	0.015	29.173	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	342	VAL	0	-0.055	-0.023	26.076	0.008	0.008	0.000	0.000	0.000	0.000
306	A	343	GLY	0	0.030	0.000	26.093	-0.016	-0.016	0.000	0.000	0.000	0.000
307	A	344	THR	0	0.000	-0.009	26.021	0.004	0.004	0.000	0.000	0.000	0.000
308	A	345	ASP	-1	-0.832	-0.916	26.847	-0.105	-0.105	0.000	0.000	0.000	0.000
309	A	346	THR	0	-0.008	-0.023	22.230	0.006	0.006	0.000	0.000	0.000	0.000
310	A	347	GLY	0	-0.010	-0.001	25.249	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	348	MET	0	0.011	0.009	25.813	0.011	0.011	0.000	0.000	0.000	0.000
312	A	349	THR	0	-0.019	-0.015	29.144	-0.004	-0.004	0.000	0.000	0.000	0.000
313	A	350	PHE	0	0.002	0.000	30.790	0.000	0.000	0.000	0.000	0.000	0.000
314	A	351	VAL	0	0.004	0.019	27.117	0.000	0.000	0.000	0.000	0.000	0.000
315	A	352	PRO	0	-0.011	-0.006	25.821	-0.009	-0.009	0.000	0.000	0.000	0.000
316	A	353	GLN	0	0.025	-0.007	20.392	-0.015	-0.015	0.000	0.000	0.000	0.000
317	A	354	TYR	0	-0.052	-0.068	21.113	-0.019	-0.019	0.000	0.000	0.000	0.000
318	A	355	ALA	0	-0.021	-0.007	22.201	0.002	0.002	0.000	0.000	0.000	0.000
319	A	356	THR	0	0.067	0.038	22.046	0.007	0.007	0.000	0.000	0.000	0.000
320	A	357	TRP	0	0.022	0.005	24.789	0.005	0.005	0.000	0.000	0.000	0.000
321	A	358	ARG	1	0.931	0.975	26.327	0.091	0.091	0.000	0.000	0.000	0.000
322	A	359	GLU	-1	-0.745	-0.858	28.411	-0.099	-0.099	0.000	0.000	0.000	0.000
323	A	360	LEU	0	-0.029	-0.016	26.384	0.004	0.004	0.000	0.000	0.000	0.000
324	A	361	GLU	-1	-0.901	-0.961	30.471	-0.076	-0.076	0.000	0.000	0.000	0.000
325	A	362	LEU	0	-0.032	-0.002	32.811	0.007	0.007	0.000	0.000	0.000	0.000
326	A	363	LEU	0	0.010	0.005	31.340	0.005	0.005	0.000	0.000	0.000	0.000
327	A	364	VAL	0	-0.065	-0.027	34.185	0.004	0.004	0.000	0.000	0.000	0.000
328	A	365	ALA	0	-0.043	-0.017	36.686	0.004	0.004	0.000	0.000	0.000	0.000
329	A	366	TYR	0	-0.027	-0.015	37.974	0.004	0.004	0.000	0.000	0.000	0.000
330	A	367	ALA	0	-0.038	-0.019	37.335	0.002	0.002	0.000	0.000	0.000	0.000
331	A	368	GLY	0	-0.016	-0.010	39.439	0.000	0.000	0.000	0.000	0.000	0.000
332	A	369	PHE	0	-0.027	-0.009	33.298	0.000	0.000	0.000	0.000	0.000	0.000
333	A	370	SER	0	0.040	0.023	36.323	0.001	0.001	0.000	0.000	0.000	0.000
334	A	371	PRO	0	0.097	0.015	33.047	-0.004	-0.004	0.000	0.000	0.000	0.000
335	A	372	ALA	0	0.033	0.015	31.704	-0.007	-0.007	0.000	0.000	0.000	0.000
336	A	373	GLU	-1	-0.875	-0.947	31.358	-0.083	-0.083	0.000	0.000	0.000	0.000
337	A	374	ALA	0	0.014	0.018	31.109	-0.006	-0.006	0.000	0.000	0.000	0.000
338	A	375	LEU	0	-0.001	-0.018	26.395	-0.009	-0.009	0.000	0.000	0.000	0.000
339	A	376	HIS	0	-0.010	0.013	26.759	-0.013	-0.013	0.000	0.000	0.000	0.000
340	A	377	ALA	0	-0.007	-0.011	27.915	-0.007	-0.007	0.000	0.000	0.000	0.000
341	A	378	ALA	0	0.008	-0.004	24.812	-0.007	-0.007	0.000	0.000	0.000	0.000
342	A	379	THR	0	-0.028	-0.016	22.288	-0.014	-0.014	0.000	0.000	0.000	0.000
343	A	380	ALA	0	0.052	0.022	23.933	-0.008	-0.008	0.000	0.000	0.000	0.000
344	A	381	VAL	0	-0.023	-0.007	25.764	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	382	ASN	0	0.067	0.022	23.887	0.013	0.013	0.000	0.000	0.000	0.000
346	A	383	ALA	0	-0.004	0.009	22.456	-0.006	-0.006	0.000	0.000	0.000	0.000
347	A	384	SER	0	-0.021	-0.006	23.563	0.001	0.001	0.000	0.000	0.000	0.000
348	A	385	ILE	0	-0.031	-0.008	26.756	0.003	0.003	0.000	0.000	0.000	0.000
349	A	386	LEU	0	-0.049	-0.038	21.714	0.006	0.006	0.000	0.000	0.000	0.000
350	A	387	GLY	0	-0.013	0.004	23.278	-0.008	-0.008	0.000	0.000	0.000	0.000
351	A	388	VAL	0	0.013	0.010	19.095	-0.007	-0.007	0.000	0.000	0.000	0.000
352	A	389	ASP	-1	-0.861	-0.929	20.768	-0.178	-0.178	0.000	0.000	0.000	0.000
353	A	390	ALA	0	0.007	0.008	22.146	0.003	0.003	0.000	0.000	0.000	0.000
354	A	391	GLU	-1	-0.967	-0.994	16.031	-0.356	-0.356	0.000	0.000	0.000	0.000
355	A	392	THR	0	-0.030	-0.029	16.489	-0.019	-0.019	0.000	0.000	0.000	0.000
356	A	393	GLY	0	0.038	0.014	18.819	0.026	0.026	0.000	0.000	0.000	0.000
357	A	394	SER	0	-0.075	-0.066	20.762	0.014	0.014	0.000	0.000	0.000	0.000
358	A	395	LEU	0	-0.009	-0.001	18.851	-0.016	-0.016	0.000	0.000	0.000	0.000
359	A	396	GLU	-1	-0.875	-0.924	21.016	-0.121	-0.121	0.000	0.000	0.000	0.000
360	A	397	VAL	0	0.010	-0.006	20.525	-0.019	-0.019	0.000	0.000	0.000	0.000
361	A	398	GLY	0	-0.020	-0.003	19.456	0.011	0.011	0.000	0.000	0.000	0.000
362	A	399	LYS	1	0.811	0.910	18.336	0.172	0.172	0.000	0.000	0.000	0.000
363	A	400	SER	0	-0.025	-0.012	12.540	-0.028	-0.028	0.000	0.000	0.000	0.000
364	A	401	ALA	0	0.027	0.007	12.024	0.044	0.044	0.000	0.000	0.000	0.000
365	A	402	ASP	-1	-0.810	-0.873	12.420	-0.581	-0.581	0.000	0.000	0.000	0.000
366	A	403	LEU	0	-0.045	-0.034	13.973	0.066	0.066	0.000	0.000	0.000	0.000
367	A	404	LEU	0	0.015	0.023	15.241	-0.026	-0.026	0.000	0.000	0.000	0.000
368	A	405	VAL	0	-0.014	-0.010	16.821	0.026	0.026	0.000	0.000	0.000	0.000
369	A	406	LEU	0	0.021	0.006	19.345	0.002	0.002	0.000	0.000	0.000	0.000
370	A	407	ASN	0	0.041	-0.011	22.617	0.008	0.008	0.000	0.000	0.000	0.000
371	A	408	ALA	0	-0.003	0.004	25.239	0.009	0.009	0.000	0.000	0.000	0.000
372	A	409	ASN	0	0.038	0.014	26.989	-0.014	-0.014	0.000	0.000	0.000	0.000
373	A	410	PRO	0	0.031	0.017	26.255	0.005	0.005	0.000	0.000	0.000	0.000
374	A	411	LEU	0	-0.052	-0.037	29.069	0.001	0.001	0.000	0.000	0.000	0.000
375	A	412	ASP	-1	-0.965	-0.972	31.945	-0.064	-0.064	0.000	0.000	0.000	0.000
376	A	413	ASP	-1	-0.880	-0.946	32.146	-0.069	-0.069	0.000	0.000	0.000	0.000
377	A	414	LEU	0	0.027	0.013	29.419	-0.006	-0.006	0.000	0.000	0.000	0.000
378	A	415	ARG	1	0.903	0.968	28.572	0.068	0.068	0.000	0.000	0.000	0.000
379	A	416	ALA	0	-0.085	-0.041	27.327	-0.003	-0.003	0.000	0.000	0.000	0.000
380	A	417	LEU	0	-0.060	-0.047	23.934	-0.007	-0.007	0.000	0.000	0.000	0.000
381	A	418	GLU	-1	-0.889	-0.922	23.355	-0.103	-0.103	0.000	0.000	0.000	0.000
382	A	419	HIS	0	-0.066	-0.030	22.773	-0.009	-0.009	0.000	0.000	0.000	0.000
383	A	420	PRO	0	-0.007	0.002	18.486	0.008	0.008	0.000	0.000	0.000	0.000
384	A	421	ALA	0	-0.068	-0.030	19.782	0.010	0.010	0.000	0.000	0.000	0.000
385	A	422	LEU	0	-0.015	-0.020	12.595	0.010	0.010	0.000	0.000	0.000	0.000
386	A	423	VAL	0	0.012	0.026	12.966	0.006	0.006	0.000	0.000	0.000	0.000
387	A	424	ILE	0	-0.047	-0.016	10.221	-0.020	-0.020	0.000	0.000	0.000	0.000
388	A	425	ALA	0	0.041	0.015	8.854	0.075	0.075	0.000	0.000	0.000	0.000
389	A	426	ALA	0	0.011	0.010	8.280	-0.213	-0.213	0.000	0.000	0.000	0.000
390	A	427	GLY	0	0.002	-0.006	8.492	-0.138	-0.138	0.000	0.000	0.000	0.000
391	A	428	HIS	0	0.001	-0.008	3.135	-0.923	-0.009	0.062	-0.379	-0.597	-0.003
392	A	429	PRO	0	-0.026	-0.011	6.625	0.130	0.130	0.000	0.000	0.000	0.000
393	A	430	VAL	0	0.023	0.019	7.663	-0.032	-0.032	0.000	0.000	0.000	0.000
394	A	431	TRP	0	-0.001	0.006	7.722	0.043	0.043	0.000	0.000	0.000	0.000
395	A	432	ARG	1	0.864	0.906	10.740	0.144	0.144	0.000	0.000	0.000	0.000
396	A	433	PRO	0	-0.041	-0.017	13.278	-0.010	-0.010	0.000	0.000	0.000	0.000
397	A	434	GLY	0	0.086	0.056	16.759	0.000	0.000	0.000	0.000	0.000	0.000
398	A	435	PRO	0	0.001	0.015	17.847	0.007	0.007	0.000	0.000	0.000	0.000
399	A	436	LYS	1	0.886	0.938	19.272	0.097	0.097	0.000	0.000	0.000	0.000
400	A	437	ARG	1	0.900	0.945	21.645	0.109	0.109	0.000	0.000	0.000	0.000
401	A	438	PHE	0	-0.027	-0.012	24.455	0.006	0.006	0.000	0.000	0.000	0.000
402	A	439	ALA	0	0.033	0.011	28.163	0.000	0.000	0.000	0.000	0.000	0.000
403	A	440	ASP	-1	-0.871	-0.937	31.060	-0.061	-0.061	0.000	0.000	0.000	0.000
404	A	441	ILE	0	0.024	0.008	29.169	0.001	0.001	0.000	0.000	0.000	0.000
405	A	442	ASP	-1	-0.802	-0.886	28.284	-0.092	-0.092	0.000	0.000	0.000	0.000
406	A	443	ALA	0	-0.011	-0.003	31.538	0.001	0.001	0.000	0.000	0.000	0.000
407	A	444	LEU	0	0.000	0.001	35.080	0.002	0.002	0.000	0.000	0.000	0.000
408	A	445	LEU	0	-0.018	-0.010	31.015	0.000	0.000	0.000	0.000	0.000	0.000
409	A	446	ASP	-1	-0.854	-0.927	33.315	-0.072	-0.072	0.000	0.000	0.000	0.000
410	A	447	GLU	-1	-1.003	-0.994	35.727	-0.044	-0.044	0.000	0.000	0.000	0.000
411	A	448	ALA	0	-0.011	-0.006	37.599	0.001	0.001	0.000	0.000	0.000	0.000
412	A	449	TYR	0	-0.031	-0.038	33.266	0.000	0.000	0.000	0.000	0.000	0.000
413	A	450	ALA	0	-0.069	-0.008	38.216	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:PRO)