FMO DATABASE

FMODB ID: 5J7ZZ

Calculation Name: 1V4A-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1V4A

Chain ID: A

ChEMBL ID:

UniProt ID: P30870

Base Structure: X-ray

Registration Date: 2023-09-24

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	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	429
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8082011.266538
FMO2-HF: Nuclear repulsion	7908751.910035
FMO2-HF: Total energy	-173259.356503
FMO2-MP2: Total energy	-173763.215958

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.
-10.623	-9.479	15.889	-5.933	-11.098	0.008

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 : 0.041 / q_NPA : 0.041

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	PRO	0	-0.009	-0.005	3.872	-1.709	-0.167	-0.004	-0.574	-0.965	0.003
4	A	4	LEU	0	0.032	0.034	5.069	0.170	0.381	-0.001	-0.017	-0.193	0.000
5	A	5	SER	0	0.069	0.037	6.734	-0.018	-0.018	0.000	0.000	0.000	0.000
6	A	6	SER	0	0.021	-0.001	10.122	0.062	0.062	0.000	0.000	0.000	0.000
7	A	7	PRO	0	0.042	0.006	12.978	0.024	0.024	0.000	0.000	0.000	0.000
8	A	8	LEU	0	0.013	0.009	8.008	0.023	0.023	0.000	0.000	0.000	0.000
9	A	9	GLN	0	-0.080	-0.036	9.902	0.141	0.141	0.000	0.000	0.000	0.000
10	A	10	GLN	0	0.004	-0.008	11.898	0.030	0.030	0.000	0.000	0.000	0.000
11	A	11	TYR	0	0.008	0.006	12.653	-0.011	-0.011	0.000	0.000	0.000	0.000
12	A	12	TRP	0	0.087	0.042	10.829	0.104	0.104	0.000	0.000	0.000	0.000
13	A	13	GLN	0	-0.020	-0.017	12.974	-0.020	-0.020	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.074	-0.047	15.974	-0.026	-0.026	0.000	0.000	0.000	0.000
15	A	15	VAL	0	-0.050	-0.026	13.743	-0.017	-0.017	0.000	0.000	0.000	0.000
16	A	16	VAL	0	0.016	0.008	13.712	-0.009	-0.009	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.933	-0.948	16.280	0.140	0.140	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.788	0.881	17.350	-0.333	-0.333	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.061	-0.004	13.817	0.011	0.011	0.000	0.000	0.000	0.000
20	A	20	PRO	0	-0.024	0.007	18.535	-0.028	-0.028	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.866	-0.923	19.658	0.192	0.192	0.000	0.000	0.000	0.000
22	A	22	PRO	0	-0.091	-0.069	19.292	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.057	-0.032	15.097	0.012	0.012	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.103	0.065	16.783	0.018	0.018	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.840	-0.954	13.491	0.424	0.424	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.968	-0.984	12.622	0.206	0.206	0.000	0.000	0.000	0.000
27	A	27	SER	0	-0.134	-0.059	14.076	-0.027	-0.027	0.000	0.000	0.000	0.000
28	A	28	LEU	0	0.012	0.007	10.086	0.092	0.092	0.000	0.000	0.000	0.000
29	A	29	SER	0	-0.023	-0.025	7.048	0.104	0.104	0.000	0.000	0.000	0.000
30	A	30	ALA	0	-0.015	-0.036	3.249	-0.139	0.161	0.036	-0.062	-0.273	0.000
31	A	31	GLN	0	0.019	0.008	3.107	-0.537	1.112	1.194	-0.942	-1.901	-0.003
32	A	32	ALA	0	0.080	0.044	4.127	0.501	0.267	-0.002	0.454	-0.218	-0.001
33	A	33	LYS	1	0.904	0.968	4.217	-2.045	-1.907	-0.001	-0.020	-0.116	0.000
34	A	34	SER	0	-0.056	-0.031	2.231	-3.731	-8.120	11.197	-3.645	-3.163	0.016
35	A	35	VAL	0	0.046	0.014	5.406	-1.443	-1.332	-0.001	-0.036	-0.074	0.000
36	A	36	LEU	0	-0.011	0.014	7.321	-0.484	-0.484	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.035	-0.033	8.053	-0.368	-0.368	0.000	0.000	0.000	0.000
38	A	38	PHE	0	-0.047	-0.035	7.177	-0.293	-0.293	0.000	0.000	0.000	0.000
39	A	39	SER	0	-0.002	-0.014	9.245	-0.147	-0.147	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.717	-0.834	12.096	0.379	0.379	0.000	0.000	0.000	0.000
41	A	41	PHE	0	0.025	0.021	14.862	-0.011	-0.011	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.000	-0.005	11.688	-0.016	-0.016	0.000	0.000	0.000	0.000
43	A	43	GLN	0	-0.005	-0.016	13.524	-0.051	-0.051	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.885	-0.934	15.452	0.233	0.233	0.000	0.000	0.000	0.000
45	A	45	SER	0	-0.111	-0.070	17.335	-0.045	-0.045	0.000	0.000	0.000	0.000
46	A	46	VAL	0	-0.066	-0.028	14.370	-0.026	-0.026	0.000	0.000	0.000	0.000
47	A	47	ILE	0	-0.006	0.007	17.250	-0.017	-0.017	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.034	-0.013	19.799	-0.026	-0.026	0.000	0.000	0.000	0.000
49	A	49	HIS	1	0.795	0.887	20.601	-0.207	-0.207	0.000	0.000	0.000	0.000
50	A	50	PRO	0	0.085	0.052	18.269	0.026	0.026	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.794	-0.897	17.647	0.232	0.232	0.000	0.000	0.000	0.000
52	A	52	TRP	0	0.018	0.003	17.104	0.014	0.014	0.000	0.000	0.000	0.000
53	A	53	LEU	0	0.056	0.022	10.365	0.038	0.038	0.000	0.000	0.000	0.000
54	A	54	THR	0	-0.005	0.001	13.246	0.049	0.049	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.892	-0.933	15.582	0.161	0.161	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.027	-0.015	11.658	-0.054	-0.054	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.841	-0.911	8.445	0.988	0.988	0.000	0.000	0.000	0.000
58	A	58	SER	0	-0.086	-0.040	12.575	-0.092	-0.092	0.000	0.000	0.000	0.000
59	A	59	GLN	0	-0.040	-0.021	15.520	-0.055	-0.055	0.000	0.000	0.000	0.000
60	A	60	PRO	0	0.007	0.018	11.405	0.030	0.030	0.000	0.000	0.000	0.000
61	A	61	PRO	0	-0.008	0.016	11.739	-0.055	-0.055	0.000	0.000	0.000	0.000
62	A	62	GLN	0	-0.033	-0.014	13.115	-0.052	-0.052	0.000	0.000	0.000	0.000
63	A	63	ALA	0	0.016	-0.015	15.367	0.020	0.020	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.876	-0.939	16.388	-0.044	-0.044	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.760	-0.867	17.655	0.107	0.107	0.000	0.000	0.000	0.000
66	A	66	TRP	0	0.036	0.004	19.921	0.014	0.014	0.000	0.000	0.000	0.000
67	A	67	GLN	0	-0.070	-0.035	22.198	0.005	0.005	0.000	0.000	0.000	0.000
68	A	68	HIS	0	0.007	0.010	22.518	0.005	0.005	0.000	0.000	0.000	0.000
69	A	69	TYR	0	-0.029	-0.002	18.732	0.002	0.002	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.045	0.008	25.427	0.005	0.005	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.013	0.007	28.810	0.001	0.001	0.000	0.000	0.000	0.000
72	A	72	TRP	0	-0.012	-0.012	20.532	0.005	0.005	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.024	0.001	27.766	0.004	0.004	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.012	-0.017	29.428	0.002	0.002	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.959	-0.963	30.351	0.037	0.037	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.015	-0.002	29.051	0.001	0.001	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.041	-0.032	31.212	0.001	0.001	0.000	0.000	0.000	0.000
78	A	78	CYS	0	-0.014	0.013	34.285	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	79	ASN	0	-0.051	-0.025	35.256	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	80	VAL	0	-0.013	0.009	34.886	0.003	0.003	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.022	-0.014	37.997	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.879	-0.953	40.232	0.046	0.046	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.756	-0.865	39.312	0.043	0.043	0.000	0.000	0.000	0.000
84	A	84	ALA	0	-0.010	-0.006	37.842	0.003	0.003	0.000	0.000	0.000	0.000
85	A	85	GLY	0	-0.030	-0.020	36.020	0.005	0.005	0.000	0.000	0.000	0.000
86	A	86	LEU	0	0.029	0.029	34.572	0.004	0.004	0.000	0.000	0.000	0.000
87	A	87	MET	0	-0.043	-0.021	33.404	0.002	0.002	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.944	0.990	31.405	-0.065	-0.065	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.837	-0.923	28.252	0.098	0.098	0.000	0.000	0.000	0.000
90	A	90	LEU	0	0.009	0.000	28.666	0.006	0.006	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.731	0.854	27.540	-0.069	-0.069	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.038	-0.011	24.978	0.014	0.014	0.000	0.000	0.000	0.000
93	A	93	PHE	0	0.036	0.012	24.112	0.015	0.015	0.000	0.000	0.000	0.000
94	A	94	ARG	1	0.832	0.919	20.925	-0.116	-0.116	0.000	0.000	0.000	0.000
95	A	95	ARG	1	0.906	0.949	20.550	-0.154	-0.154	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.883	0.922	19.456	-0.128	-0.128	0.000	0.000	0.000	0.000
97	A	97	ILE	0	0.011	-0.001	18.551	0.025	0.025	0.000	0.000	0.000	0.000
98	A	98	MET	0	0.005	0.011	17.307	0.001	0.001	0.000	0.000	0.000	0.000
99	A	99	VAL	0	-0.017	-0.002	14.336	0.018	0.018	0.000	0.000	0.000	0.000
100	A	100	ARG	1	0.814	0.893	13.476	-0.097	-0.097	0.000	0.000	0.000	0.000
101	A	101	ILE	0	-0.001	0.003	13.211	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.026	0.006	12.124	-0.049	-0.049	0.000	0.000	0.000	0.000
103	A	103	TRP	0	0.003	0.023	8.335	0.183	0.183	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.014	-0.005	8.248	0.028	0.028	0.000	0.000	0.000	0.000
105	A	105	GLN	0	-0.052	-0.057	8.534	-0.193	-0.193	0.000	0.000	0.000	0.000
106	A	106	THR	0	-0.061	-0.048	5.090	-0.198	-0.198	0.000	0.000	0.000	0.000
107	A	107	LEU	0	-0.049	-0.018	3.014	-1.072	-0.398	1.335	-0.371	-1.639	-0.004
108	A	108	ALA	0	-0.056	-0.015	4.289	-1.383	-1.174	-0.001	-0.036	-0.171	0.000
109	A	109	LEU	0	-0.006	0.005	6.524	-0.056	-0.056	0.000	0.000	0.000	0.000
110	A	110	VAL	0	-0.026	-0.005	8.290	0.106	0.106	0.000	0.000	0.000	0.000
111	A	111	THR	0	0.023	0.014	10.472	-0.042	-0.042	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.722	-0.859	12.260	-0.065	-0.065	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.825	-0.891	13.770	-0.055	-0.055	0.000	0.000	0.000	0.000
114	A	114	SER	0	-0.004	0.001	15.007	0.023	0.023	0.000	0.000	0.000	0.000
115	A	115	ILE	0	0.017	0.018	12.182	0.024	0.024	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.048	-0.019	15.938	0.030	0.030	0.000	0.000	0.000	0.000
117	A	117	GLN	0	0.016	0.022	19.046	0.016	0.016	0.000	0.000	0.000	0.000
118	A	118	GLN	0	-0.040	-0.023	15.629	0.022	0.022	0.000	0.000	0.000	0.000
119	A	119	LEU	0	0.031	0.021	17.389	0.015	0.015	0.000	0.000	0.000	0.000
120	A	120	SER	0	-0.042	-0.026	20.722	0.010	0.010	0.000	0.000	0.000	0.000
121	A	121	TYR	0	0.025	0.012	23.309	0.002	0.002	0.000	0.000	0.000	0.000
122	A	122	LEU	0	0.010	0.022	20.960	0.002	0.002	0.000	0.000	0.000	0.000
123	A	123	ALA	0	0.019	0.010	24.255	0.003	0.003	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.811	-0.891	26.484	0.011	0.011	0.000	0.000	0.000	0.000
125	A	125	THR	0	-0.022	-0.019	27.149	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	126	LEU	0	-0.014	-0.009	25.590	0.001	0.001	0.000	0.000	0.000	0.000
127	A	127	ILE	0	-0.024	-0.006	29.684	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	128	VAL	0	-0.034	-0.011	32.303	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.046	0.034	32.343	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	130	ALA	0	-0.011	-0.007	33.689	0.000	0.000	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.784	0.875	35.404	-0.022	-0.022	0.000	0.000	0.000	0.000
132	A	132	ASP	-1	-0.828	-0.910	37.457	0.022	0.022	0.000	0.000	0.000	0.000
133	A	133	TRP	0	0.025	0.018	37.785	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	134	LEU	0	-0.013	-0.021	38.715	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	135	TYR	0	-0.021	-0.013	41.484	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.824	-0.905	43.223	0.021	0.021	0.000	0.000	0.000	0.000
137	A	137	ALA	0	-0.094	-0.044	43.726	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	138	CYS	0	-0.039	-0.036	44.529	0.000	0.000	0.000	0.000	0.000	0.000
139	A	139	CYS	0	-0.039	-0.005	47.297	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	140	ARG	1	0.903	0.944	46.530	-0.026	-0.026	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.924	-0.914	47.861	0.028	0.028	0.000	0.000	0.000	0.000
142	A	142	TRP	0	-0.052	-0.050	46.937	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	143	GLY	0	-0.013	-0.026	52.462	0.000	0.000	0.000	0.000	0.000	0.000
144	A	144	THR	0	-0.037	-0.030	53.451	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	145	PRO	0	0.057	0.009	50.795	0.001	0.001	0.000	0.000	0.000	0.000
146	A	146	CYS	0	-0.042	0.016	50.167	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	147	ASN	0	0.022	0.005	52.156	0.000	0.000	0.000	0.000	0.000	0.000
148	A	148	ALA	0	0.042	0.010	54.500	0.000	0.000	0.000	0.000	0.000	0.000
149	A	149	GLN	0	-0.092	-0.053	56.454	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	150	GLY	0	-0.014	-0.010	58.125	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.897	-0.928	52.460	0.009	0.009	0.000	0.000	0.000	0.000
152	A	152	ALA	0	0.073	0.047	50.275	0.001	0.001	0.000	0.000	0.000	0.000
153	A	153	GLN	0	-0.022	-0.010	49.614	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	154	PRO	0	0.024	0.020	43.980	0.001	0.001	0.000	0.000	0.000	0.000
155	A	155	LEU	0	0.016	-0.005	41.046	0.000	0.000	0.000	0.000	0.000	0.000
156	A	156	LEU	0	-0.039	-0.020	40.914	0.000	0.000	0.000	0.000	0.000	0.000
157	A	157	ILE	0	0.042	0.006	35.724	0.001	0.001	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.033	-0.010	36.685	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	159	GLY	0	0.086	0.034	32.473	0.003	0.003	0.000	0.000	0.000	0.000
160	A	160	MET	0	-0.031	-0.019	33.076	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	161	GLY	0	0.041	0.008	30.587	0.001	0.001	0.000	0.000	0.000	0.000
162	A	162	LYS	1	0.850	0.900	23.879	-0.018	-0.018	0.000	0.000	0.000	0.000
163	A	163	LEU	0	0.056	0.050	26.416	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	164	GLY	0	0.017	0.009	28.124	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	165	GLY	0	-0.022	-0.025	27.919	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	166	GLY	0	-0.033	0.009	25.655	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.750	-0.857	22.167	-0.014	-0.014	0.000	0.000	0.000	0.000
168	A	168	LEU	0	0.037	0.006	22.644	0.001	0.001	0.000	0.000	0.000	0.000
169	A	169	ASN	0	-0.078	-0.039	20.705	-0.014	-0.014	0.000	0.000	0.000	0.000
170	A	170	PHE	0	0.031	0.021	14.654	0.002	0.002	0.000	0.000	0.000	0.000
171	A	171	SER	0	-0.008	-0.010	18.862	0.007	0.007	0.000	0.000	0.000	0.000
172	A	172	SER	0	-0.098	-0.074	21.288	-0.009	-0.009	0.000	0.000	0.000	0.000
173	A	173	ASP	-1	-0.860	-0.915	24.683	0.058	0.058	0.000	0.000	0.000	0.000
174	A	174	ILE	0	-0.037	-0.003	27.700	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	175	ASP	-1	-0.869	-0.936	29.981	0.031	0.031	0.000	0.000	0.000	0.000
176	A	176	LEU	0	-0.040	-0.034	32.459	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	177	ILE	0	-0.018	-0.016	35.651	0.000	0.000	0.000	0.000	0.000	0.000
178	A	178	PHE	0	0.003	0.007	37.269	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	179	ALA	0	0.014	-0.007	41.551	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	180	TRP	0	-0.018	0.001	44.447	0.001	0.001	0.000	0.000	0.000	0.000
181	A	181	PRO	0	0.005	0.008	47.150	0.000	0.000	0.000	0.000	0.000	0.000
182	A	182	GLU	-1	-0.858	-0.931	49.586	0.009	0.009	0.000	0.000	0.000	0.000
183	A	191	ARG	1	0.884	0.943	55.790	-0.012	-0.012	0.000	0.000	0.000	0.000
184	A	192	GLU	-1	-0.906	-0.937	55.315	0.013	0.013	0.000	0.000	0.000	0.000
185	A	193	LEU	0	0.001	0.012	53.767	0.001	0.001	0.000	0.000	0.000	0.000
186	A	194	ASP	-1	-0.874	-0.948	55.975	0.016	0.016	0.000	0.000	0.000	0.000
187	A	195	ASN	0	0.063	0.036	52.342	0.001	0.001	0.000	0.000	0.000	0.000
188	A	196	ALA	0	0.037	0.029	51.165	0.001	0.001	0.000	0.000	0.000	0.000
189	A	197	GLN	0	-0.042	-0.029	50.556	0.002	0.002	0.000	0.000	0.000	0.000
190	A	198	PHE	0	0.006	0.006	47.590	0.001	0.001	0.000	0.000	0.000	0.000
191	A	199	PHE	0	0.070	0.015	45.871	0.002	0.002	0.000	0.000	0.000	0.000
192	A	200	THR	0	-0.052	-0.020	45.618	0.001	0.001	0.000	0.000	0.000	0.000
193	A	201	ARG	1	0.891	0.959	45.621	-0.020	-0.020	0.000	0.000	0.000	0.000
194	A	202	MET	0	0.014	0.023	41.629	0.001	0.001	0.000	0.000	0.000	0.000
195	A	203	GLY	0	0.009	0.006	41.713	0.002	0.002	0.000	0.000	0.000	0.000
196	A	204	GLN	0	-0.008	-0.010	40.824	0.001	0.001	0.000	0.000	0.000	0.000
197	A	205	ARG	1	0.771	0.851	40.866	-0.030	-0.030	0.000	0.000	0.000	0.000
198	A	206	LEU	0	0.017	0.012	36.038	0.003	0.003	0.000	0.000	0.000	0.000
199	A	207	ILE	0	0.015	0.004	36.413	0.003	0.003	0.000	0.000	0.000	0.000
200	A	208	LYS	1	0.899	0.945	35.785	-0.041	-0.041	0.000	0.000	0.000	0.000
201	A	209	VAL	0	0.013	-0.006	34.709	0.004	0.004	0.000	0.000	0.000	0.000
202	A	210	LEU	0	-0.003	0.003	31.276	0.005	0.005	0.000	0.000	0.000	0.000
203	A	211	ASP	-1	-0.890	-0.953	31.169	0.059	0.059	0.000	0.000	0.000	0.000
204	A	212	GLN	0	-0.032	-0.004	32.704	0.000	0.000	0.000	0.000	0.000	0.000
205	A	213	PRO	0	-0.033	-0.012	31.454	0.004	0.004	0.000	0.000	0.000	0.000
206	A	214	THR	0	-0.023	-0.002	31.964	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	215	GLN	0	0.035	0.005	31.738	0.003	0.003	0.000	0.000	0.000	0.000
208	A	216	ASP	-1	-0.910	-0.958	28.965	0.100	0.100	0.000	0.000	0.000	0.000
209	A	217	GLY	0	0.007	0.015	27.555	0.008	0.008	0.000	0.000	0.000	0.000
210	A	218	PHE	0	0.008	-0.013	26.080	-0.008	-0.008	0.000	0.000	0.000	0.000
211	A	219	VAL	0	-0.033	-0.002	27.015	0.008	0.008	0.000	0.000	0.000	0.000
212	A	220	TYR	0	0.026	-0.012	23.421	0.005	0.005	0.000	0.000	0.000	0.000
213	A	221	ARG	1	0.958	1.006	28.258	-0.077	-0.077	0.000	0.000	0.000	0.000
214	A	222	VAL	0	0.035	0.006	30.294	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	223	ASP	-1	-0.793	-0.867	33.006	0.035	0.035	0.000	0.000	0.000	0.000
216	A	224	MET	0	0.016	0.013	34.745	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	225	ARG	1	0.787	0.859	35.979	-0.036	-0.036	0.000	0.000	0.000	0.000
218	A	226	LEU	0	-0.054	-0.024	34.612	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	227	ARG	1	0.794	0.898	39.107	-0.027	-0.027	0.000	0.000	0.000	0.000
220	A	228	PRO	0	0.035	0.011	41.840	0.000	0.000	0.000	0.000	0.000	0.000
221	A	229	PHE	0	-0.010	-0.014	45.342	0.001	0.001	0.000	0.000	0.000	0.000
222	A	230	GLY	0	0.010	0.021	43.226	0.001	0.001	0.000	0.000	0.000	0.000
223	A	231	GLU	-1	-0.880	-0.956	41.492	0.029	0.029	0.000	0.000	0.000	0.000
224	A	232	SER	0	-0.051	-0.020	43.703	0.001	0.001	0.000	0.000	0.000	0.000
225	A	233	GLY	0	0.010	0.029	46.896	0.000	0.000	0.000	0.000	0.000	0.000
226	A	234	PRO	0	0.011	0.011	46.813	0.001	0.001	0.000	0.000	0.000	0.000
227	A	235	LEU	0	0.026	0.013	41.382	0.000	0.000	0.000	0.000	0.000	0.000
228	A	236	VAL	0	-0.024	-0.001	43.497	0.000	0.000	0.000	0.000	0.000	0.000
229	A	237	LEU	0	-0.017	-0.002	45.733	0.000	0.000	0.000	0.000	0.000	0.000
230	A	238	SER	0	0.042	0.026	47.604	0.000	0.000	0.000	0.000	0.000	0.000
231	A	239	PHE	0	0.034	0.009	45.577	0.000	0.000	0.000	0.000	0.000	0.000
232	A	240	ALA	0	0.057	0.047	49.665	0.000	0.000	0.000	0.000	0.000	0.000
233	A	241	ALA	0	0.019	0.012	51.162	0.000	0.000	0.000	0.000	0.000	0.000
234	A	242	LEU	0	-0.044	-0.025	44.493	0.000	0.000	0.000	0.000	0.000	0.000
235	A	243	GLU	-1	-0.870	-0.971	48.514	0.008	0.008	0.000	0.000	0.000	0.000
236	A	244	ASP	-1	-0.940	-0.960	50.019	0.009	0.009	0.000	0.000	0.000	0.000
237	A	245	TYR	0	-0.056	-0.044	45.522	0.000	0.000	0.000	0.000	0.000	0.000
238	A	246	TYR	0	0.000	-0.026	42.351	0.000	0.000	0.000	0.000	0.000	0.000
239	A	247	GLN	0	-0.077	-0.045	48.114	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	248	GLU	-1	-0.971	-0.968	51.024	0.009	0.009	0.000	0.000	0.000	0.000
241	A	249	GLN	0	-0.074	-0.045	50.614	0.001	0.001	0.000	0.000	0.000	0.000
242	A	250	GLY	0	0.009	0.036	46.906	0.001	0.001	0.000	0.000	0.000	0.000
243	A	251	ARG	1	0.900	0.938	44.390	-0.014	-0.014	0.000	0.000	0.000	0.000
244	A	252	ASP	-1	-0.728	-0.854	42.688	0.007	0.007	0.000	0.000	0.000	0.000
245	A	253	TRP	0	-0.004	-0.024	36.419	0.000	0.000	0.000	0.000	0.000	0.000
246	A	254	GLU	-1	-0.778	-0.860	39.423	0.014	0.014	0.000	0.000	0.000	0.000
247	A	255	ARG	1	0.833	0.924	40.288	-0.007	-0.007	0.000	0.000	0.000	0.000
248	A	256	TYR	0	-0.027	-0.024	31.892	0.000	0.000	0.000	0.000	0.000	0.000
249	A	257	ALA	0	0.011	-0.001	35.520	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	258	MET	0	0.017	0.011	35.563	0.000	0.000	0.000	0.000	0.000	0.000
251	A	259	VAL	0	-0.071	-0.021	33.580	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	260	LYS	1	0.783	0.873	27.901	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	261	ALA	0	0.017	0.031	32.685	0.000	0.000	0.000	0.000	0.000	0.000
254	A	262	ARG	1	0.775	0.864	28.799	-0.010	-0.010	0.000	0.000	0.000	0.000
255	A	263	ILE	0	-0.021	0.001	34.587	0.002	0.002	0.000	0.000	0.000	0.000
256	A	264	MET	0	-0.003	0.011	31.454	0.000	0.000	0.000	0.000	0.000	0.000
257	A	265	GLY	0	0.005	-0.006	33.478	0.002	0.002	0.000	0.000	0.000	0.000
258	A	266	ASP	-1	-0.913	-0.951	34.964	0.002	0.002	0.000	0.000	0.000	0.000
259	A	267	SER	0	-0.068	-0.035	36.753	0.000	0.000	0.000	0.000	0.000	0.000
260	A	268	GLU	-1	-0.789	-0.876	38.434	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	269	GLY	0	0.085	0.046	41.419	0.001	0.001	0.000	0.000	0.000	0.000
262	A	270	VAL	0	-0.007	-0.004	44.959	0.000	0.000	0.000	0.000	0.000	0.000
263	A	271	TYR	0	0.016	-0.017	45.909	0.000	0.000	0.000	0.000	0.000	0.000
264	A	272	ALA	0	0.036	0.004	41.273	0.000	0.000	0.000	0.000	0.000	0.000
265	A	273	ASN	0	-0.076	-0.051	42.773	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	274	GLU	-1	-0.892	-0.936	44.845	0.006	0.006	0.000	0.000	0.000	0.000
267	A	275	LEU	0	0.032	0.020	41.748	0.000	0.000	0.000	0.000	0.000	0.000
268	A	276	ARG	1	0.782	0.839	38.680	0.000	0.000	0.000	0.000	0.000	0.000
269	A	277	ALA	0	-0.044	-0.015	42.548	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	278	MET	0	0.012	0.024	45.761	0.000	0.000	0.000	0.000	0.000	0.000
271	A	279	LEU	0	0.006	-0.005	39.927	0.000	0.000	0.000	0.000	0.000	0.000
272	A	280	ARG	1	0.861	0.966	41.717	0.002	0.002	0.000	0.000	0.000	0.000
273	A	281	PRO	0	-0.014	-0.021	43.353	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	282	PHE	0	-0.001	0.029	42.817	0.000	0.000	0.000	0.000	0.000	0.000
275	A	283	VAL	0	-0.020	-0.016	38.603	0.000	0.000	0.000	0.000	0.000	0.000
276	A	284	PHE	0	-0.007	-0.002	36.764	0.000	0.000	0.000	0.000	0.000	0.000
277	A	285	ARG	1	0.921	0.958	42.588	-0.005	-0.005	0.000	0.000	0.000	0.000
278	A	286	ARG	1	0.938	0.952	45.111	0.003	0.003	0.000	0.000	0.000	0.000
279	A	287	TYR	0	-0.019	-0.008	47.362	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	288	ILE	0	0.027	0.027	44.687	0.001	0.001	0.000	0.000	0.000	0.000
281	A	289	ASP	-1	-0.774	-0.861	48.016	0.003	0.003	0.000	0.000	0.000	0.000
282	A	290	PHE	0	0.026	-0.009	48.616	0.000	0.000	0.000	0.000	0.000	0.000
283	A	291	SER	0	-0.048	-0.050	48.993	0.001	0.001	0.000	0.000	0.000	0.000
284	A	292	VAL	0	0.013	0.010	44.663	0.001	0.001	0.000	0.000	0.000	0.000
285	A	293	ILE	0	0.015	0.005	43.576	0.000	0.000	0.000	0.000	0.000	0.000
286	A	294	GLN	0	0.006	0.001	44.287	0.000	0.000	0.000	0.000	0.000	0.000
287	A	295	SER	0	-0.023	-0.021	45.274	0.001	0.001	0.000	0.000	0.000	0.000
288	A	296	LEU	0	0.042	0.012	39.513	0.001	0.001	0.000	0.000	0.000	0.000
289	A	297	ARG	1	0.886	0.937	40.695	-0.004	-0.004	0.000	0.000	0.000	0.000
290	A	298	ASN	0	-0.035	-0.012	42.185	0.001	0.001	0.000	0.000	0.000	0.000
291	A	299	MET	0	-0.037	-0.005	39.456	0.001	0.001	0.000	0.000	0.000	0.000
292	A	300	LYS	1	0.859	0.935	36.993	-0.006	-0.006	0.000	0.000	0.000	0.000
293	A	301	GLY	0	-0.009	-0.013	38.188	0.001	0.001	0.000	0.000	0.000	0.000
294	A	302	MET	0	-0.064	-0.036	39.801	0.001	0.001	0.000	0.000	0.000	0.000
295	A	303	ILE	0	0.060	0.046	33.571	0.001	0.001	0.000	0.000	0.000	0.000
296	A	304	ALA	0	0.040	0.015	35.848	0.001	0.001	0.000	0.000	0.000	0.000
297	A	305	ARG	1	0.888	0.948	37.095	-0.013	-0.013	0.000	0.000	0.000	0.000
298	A	306	GLU	-1	-0.827	-0.872	33.514	0.025	0.025	0.000	0.000	0.000	0.000
299	A	307	VAL	0	0.008	0.013	32.042	0.001	0.001	0.000	0.000	0.000	0.000
300	A	308	ARG	1	0.883	0.917	34.353	-0.014	-0.014	0.000	0.000	0.000	0.000
301	A	309	ARG	1	0.919	0.977	36.838	-0.023	-0.023	0.000	0.000	0.000	0.000
302	A	310	ARG	1	0.841	0.914	29.503	-0.030	-0.030	0.000	0.000	0.000	0.000
303	A	311	GLY	0	0.022	0.033	33.919	0.001	0.001	0.000	0.000	0.000	0.000
304	A	312	LEU	0	-0.020	-0.015	28.228	0.000	0.000	0.000	0.000	0.000	0.000
305	A	313	THR	0	-0.038	-0.026	27.436	0.001	0.001	0.000	0.000	0.000	0.000
306	A	314	ASP	-1	-0.816	-0.900	23.019	0.049	0.049	0.000	0.000	0.000	0.000
307	A	315	ASN	0	-0.062	-0.039	23.064	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	316	ILE	0	0.100	0.039	18.438	-0.004	-0.004	0.000	0.000	0.000	0.000
309	A	317	LYS	1	0.944	0.994	22.731	-0.040	-0.040	0.000	0.000	0.000	0.000
310	A	318	LEU	0	-0.021	-0.034	25.284	-0.003	-0.003	0.000	0.000	0.000	0.000
311	A	319	GLY	0	0.022	0.022	26.888	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	320	ALA	0	-0.037	-0.028	28.004	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	321	GLY	0	0.026	-0.002	26.580	0.002	0.002	0.000	0.000	0.000	0.000
314	A	322	GLY	0	0.029	0.024	24.411	0.000	0.000	0.000	0.000	0.000	0.000
315	A	323	ILE	0	0.003	-0.007	20.986	-0.003	-0.003	0.000	0.000	0.000	0.000
316	A	324	ARG	1	0.842	0.903	24.691	-0.024	-0.024	0.000	0.000	0.000	0.000
317	A	325	GLU	-1	-0.822	-0.917	28.176	0.016	0.016	0.000	0.000	0.000	0.000
318	A	326	ILE	0	0.037	0.029	23.263	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	327	GLU	-1	-0.816	-0.904	26.611	0.010	0.010	0.000	0.000	0.000	0.000
320	A	328	PHE	0	-0.040	-0.017	28.888	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	329	ILE	0	0.001	-0.006	29.213	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	330	VAL	0	0.011	0.010	27.810	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	331	GLN	0	0.053	0.015	31.185	0.000	0.000	0.000	0.000	0.000	0.000
324	A	332	VAL	0	-0.025	-0.003	33.738	0.000	0.000	0.000	0.000	0.000	0.000
325	A	333	PHE	0	0.024	0.001	33.275	0.000	0.000	0.000	0.000	0.000	0.000
326	A	334	GLN	0	-0.039	-0.029	32.460	0.000	0.000	0.000	0.000	0.000	0.000
327	A	335	LEU	0	-0.015	-0.014	36.483	0.000	0.000	0.000	0.000	0.000	0.000
328	A	336	ILE	0	-0.090	-0.028	39.347	0.000	0.000	0.000	0.000	0.000	0.000
329	A	337	ARG	1	0.878	0.899	38.861	0.005	0.005	0.000	0.000	0.000	0.000
330	A	338	GLY	0	0.090	0.060	38.810	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	339	GLY	0	-0.022	0.001	39.512	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	340	ARG	1	0.754	0.839	42.709	0.003	0.003	0.000	0.000	0.000	0.000
333	A	341	GLU	-1	-0.764	-0.840	38.512	-0.010	-0.010	0.000	0.000	0.000	0.000
334	A	342	PRO	0	0.005	-0.014	38.519	0.000	0.000	0.000	0.000	0.000	0.000
335	A	343	SER	0	0.048	0.035	34.084	0.001	0.001	0.000	0.000	0.000	0.000
336	A	344	LEU	0	-0.010	0.003	33.551	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	345	GLN	0	-0.025	-0.031	35.152	0.002	0.002	0.000	0.000	0.000	0.000
338	A	346	SER	0	-0.014	0.010	29.633	0.001	0.001	0.000	0.000	0.000	0.000
339	A	347	ARG	1	0.965	0.985	30.988	0.002	0.002	0.000	0.000	0.000	0.000
340	A	348	SER	0	-0.012	-0.002	25.938	0.002	0.002	0.000	0.000	0.000	0.000
341	A	349	LEU	0	0.008	0.009	24.160	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	350	LEU	0	0.025	0.008	20.251	0.000	0.000	0.000	0.000	0.000	0.000
343	A	351	PRO	0	0.020	0.016	24.539	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	352	THR	0	-0.018	-0.009	27.115	0.001	0.001	0.000	0.000	0.000	0.000
345	A	353	LEU	0	-0.014	-0.018	24.712	0.001	0.001	0.000	0.000	0.000	0.000
346	A	354	SER	0	-0.025	-0.013	25.839	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	355	ALA	0	0.056	0.032	27.907	0.000	0.000	0.000	0.000	0.000	0.000
348	A	356	ILE	0	-0.056	-0.040	30.622	0.002	0.002	0.000	0.000	0.000	0.000
349	A	357	ALA	0	0.000	0.002	28.944	0.001	0.001	0.000	0.000	0.000	0.000
350	A	358	GLU	-1	-0.928	-0.959	30.861	-0.027	-0.027	0.000	0.000	0.000	0.000
351	A	359	LEU	0	-0.073	-0.031	33.111	0.001	0.001	0.000	0.000	0.000	0.000
352	A	360	HIS	0	-0.087	-0.042	34.358	0.001	0.001	0.000	0.000	0.000	0.000
353	A	361	LEU	0	-0.052	-0.018	34.946	0.002	0.002	0.000	0.000	0.000	0.000
354	A	362	LEU	0	-0.055	-0.020	30.333	0.002	0.002	0.000	0.000	0.000	0.000
355	A	363	SER	0	-0.009	-0.029	31.882	-0.002	-0.002	0.000	0.000	0.000	0.000
356	A	364	GLU	-1	-0.866	-0.951	28.685	-0.022	-0.022	0.000	0.000	0.000	0.000
357	A	365	ASN	0	0.031	0.012	27.369	0.001	0.001	0.000	0.000	0.000	0.000
358	A	366	ASP	-1	-0.822	-0.882	26.723	0.000	0.000	0.000	0.000	0.000	0.000
359	A	367	ALA	0	0.002	0.004	27.048	0.001	0.001	0.000	0.000	0.000	0.000
360	A	368	GLU	-1	-0.934	-0.971	23.119	-0.016	-0.016	0.000	0.000	0.000	0.000
361	A	369	GLN	0	0.025	0.008	22.177	0.002	0.002	0.000	0.000	0.000	0.000
362	A	370	LEU	0	-0.009	-0.007	22.588	0.003	0.003	0.000	0.000	0.000	0.000
363	A	371	ARG	1	0.836	0.890	18.248	0.064	0.064	0.000	0.000	0.000	0.000
364	A	372	VAL	0	0.008	0.001	16.808	-0.005	-0.005	0.000	0.000	0.000	0.000
365	A	373	ALA	0	0.003	-0.001	17.795	0.002	0.002	0.000	0.000	0.000	0.000
366	A	374	TYR	0	-0.042	-0.053	19.430	0.004	0.004	0.000	0.000	0.000	0.000
367	A	375	LEU	0	0.005	-0.008	15.606	0.001	0.001	0.000	0.000	0.000	0.000
368	A	376	PHE	0	0.005	0.013	14.044	-0.012	-0.012	0.000	0.000	0.000	0.000
369	A	377	LEU	0	-0.023	-0.025	15.419	0.001	0.001	0.000	0.000	0.000	0.000
370	A	378	ARG	1	0.787	0.889	17.591	0.001	0.001	0.000	0.000	0.000	0.000
371	A	379	ARG	1	0.892	0.943	6.046	0.324	0.324	0.000	0.000	0.000	0.000
372	A	380	LEU	0	0.030	0.006	13.436	0.000	0.000	0.000	0.000	0.000	0.000
373	A	381	GLU	-1	-0.851	-0.951	14.452	0.049	0.049	0.000	0.000	0.000	0.000
374	A	382	ASN	0	-0.004	-0.014	15.530	0.031	0.031	0.000	0.000	0.000	0.000
375	A	383	LEU	0	0.010	0.017	9.060	0.028	0.028	0.000	0.000	0.000	0.000
376	A	384	LEU	0	-0.031	-0.014	12.750	0.044	0.044	0.000	0.000	0.000	0.000
377	A	385	GLN	0	-0.080	-0.047	15.179	0.020	0.020	0.000	0.000	0.000	0.000
378	A	386	SER	0	-0.019	-0.005	12.507	0.026	0.026	0.000	0.000	0.000	0.000
379	A	387	ILE	0	-0.019	0.009	12.407	0.052	0.052	0.000	0.000	0.000	0.000
380	A	388	ASN	0	-0.009	-0.024	14.324	0.032	0.032	0.000	0.000	0.000	0.000
381	A	389	ASP	-1	-0.818	-0.874	17.326	0.125	0.125	0.000	0.000	0.000	0.000
382	A	390	GLU	-1	-0.920	-0.944	19.127	0.109	0.109	0.000	0.000	0.000	0.000
383	A	391	GLN	0	-0.021	-0.031	20.689	-0.004	-0.004	0.000	0.000	0.000	0.000
384	A	392	THR	0	-0.004	0.004	19.842	-0.012	-0.012	0.000	0.000	0.000	0.000
385	A	393	GLN	0	0.004	-0.015	21.410	-0.009	-0.009	0.000	0.000	0.000	0.000
386	A	394	THR	0	-0.061	-0.034	22.737	-0.007	-0.007	0.000	0.000	0.000	0.000
387	A	395	LEU	0	0.005	0.020	17.802	0.006	0.006	0.000	0.000	0.000	0.000
388	A	396	PRO	0	0.049	0.041	16.706	-0.002	-0.002	0.000	0.000	0.000	0.000
389	A	397	SER	0	-0.007	-0.009	19.968	-0.003	-0.003	0.000	0.000	0.000	0.000
390	A	398	ASP	-1	-0.828	-0.898	18.486	0.120	0.120	0.000	0.000	0.000	0.000
391	A	399	GLU	-1	-0.892	-0.971	17.103	0.073	0.073	0.000	0.000	0.000	0.000
392	A	400	LEU	0	-0.007	0.009	13.670	-0.006	-0.006	0.000	0.000	0.000	0.000
393	A	401	ASN	0	0.059	-0.010	13.868	0.033	0.033	0.000	0.000	0.000	0.000
394	A	402	ARG	1	0.887	0.947	14.041	-0.081	-0.081	0.000	0.000	0.000	0.000
395	A	403	ALA	0	-0.011	-0.007	12.400	-0.009	-0.009	0.000	0.000	0.000	0.000
396	A	404	ARG	1	0.741	0.849	9.845	-0.379	-0.379	0.000	0.000	0.000	0.000
397	A	405	LEU	0	0.008	0.004	9.080	-0.067	-0.067	0.000	0.000	0.000	0.000
398	A	406	ALA	0	-0.029	-0.016	9.537	-0.025	-0.025	0.000	0.000	0.000	0.000
399	A	407	TRP	0	-0.047	-0.022	2.216	-0.852	-0.250	2.139	-0.647	-2.094	-0.003
400	A	408	ALA	0	0.063	0.039	4.959	-0.022	0.052	-0.001	-0.004	-0.069	0.000
401	A	409	MET	0	-0.087	-0.030	6.259	-0.106	-0.106	0.000	0.000	0.000	0.000
402	A	410	ASP	-1	-0.825	-0.881	4.083	0.220	0.477	-0.001	-0.033	-0.222	0.000
403	A	411	PHE	0	-0.033	0.001	6.207	0.102	0.102	0.000	0.000	0.000	0.000
404	A	412	ALA	0	-0.055	-0.024	7.934	0.033	0.033	0.000	0.000	0.000	0.000
405	A	413	ASP	-1	-0.844	-0.930	10.504	0.029	0.029	0.000	0.000	0.000	0.000
406	A	414	TRP	0	0.084	0.025	12.970	0.017	0.017	0.000	0.000	0.000	0.000
407	A	415	PRO	0	0.003	-0.008	15.197	0.001	0.001	0.000	0.000	0.000	0.000
408	A	416	GLN	0	0.027	0.020	12.624	0.036	0.036	0.000	0.000	0.000	0.000
409	A	417	LEU	0	0.004	0.020	12.055	0.005	0.005	0.000	0.000	0.000	0.000
410	A	418	THR	0	0.035	0.005	14.631	-0.010	-0.010	0.000	0.000	0.000	0.000
411	A	419	GLY	0	-0.003	0.022	18.098	-0.009	-0.009	0.000	0.000	0.000	0.000
412	A	420	ALA	0	0.022	0.006	15.704	-0.008	-0.008	0.000	0.000	0.000	0.000
413	A	421	LEU	0	0.009	0.019	17.434	-0.011	-0.011	0.000	0.000	0.000	0.000
414	A	422	THR	0	-0.006	-0.026	18.803	-0.009	-0.009	0.000	0.000	0.000	0.000
415	A	423	ALA	0	-0.019	0.006	20.659	-0.006	-0.006	0.000	0.000	0.000	0.000
416	A	424	HIS	0	-0.018	-0.019	16.650	-0.013	-0.013	0.000	0.000	0.000	0.000
417	A	425	MET	0	-0.014	0.002	21.542	-0.004	-0.004	0.000	0.000	0.000	0.000
418	A	426	THR	0	-0.050	-0.038	24.172	-0.003	-0.003	0.000	0.000	0.000	0.000
419	A	427	ASN	0	0.010	0.002	23.117	-0.004	-0.004	0.000	0.000	0.000	0.000
420	A	428	VAL	0	0.012	0.026	24.258	-0.003	-0.003	0.000	0.000	0.000	0.000
421	A	429	ARG	1	0.821	0.895	27.023	-0.018	-0.018	0.000	0.000	0.000	0.000
422	A	430	ARG	1	0.818	0.910	27.805	-0.006	-0.006	0.000	0.000	0.000	0.000
423	A	431	VAL	0	0.079	0.042	29.088	-0.001	-0.001	0.000	0.000	0.000	0.000
424	A	432	PHE	0	-0.013	-0.003	31.142	-0.001	-0.001	0.000	0.000	0.000	0.000
425	A	433	ASN	0	-0.060	-0.047	32.809	0.000	0.000	0.000	0.000	0.000	0.000
426	A	434	GLU	-1	-0.899	-0.946	34.334	0.004	0.004	0.000	0.000	0.000	0.000
427	A	435	LEU	0	-0.006	0.019	34.143	-0.001	-0.001	0.000	0.000	0.000	0.000
428	A	436	ILE	0	-0.029	-0.020	36.718	0.001	0.001	0.000	0.000	0.000	0.000
429	A	437	GLY	0	0.019	0.030	40.306	0.000	0.000	0.000	0.000	0.000	0.000

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