FMO DATABASE

FMODB ID: 52Y5Z

Calculation Name: 2JAN-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2JAN

Chain ID: A

ChEMBL ID:

UniProt ID: P9WFT1

Base Structure: X-ray

Registration Date: 2023-06-22

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	419
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6665658.628084
FMO2-HF: Nuclear repulsion	6506651.633812
FMO2-HF: Total energy	-159006.994272
FMO2-MP2: Total energy	-159478.639545

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:5:ILE)

Summations of interaction energy for fragment #1(A:5:ILE)

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.
-10.586	1.164	10.244	-7.062	-14.932	-0.022

Interaction energy analysis for fragmet #1(A:5:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.020 / q_NPA : 0.002

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	7	ASP	-1	-0.872	-0.937	2.779	-1.964	1.310	0.114	-1.412	-1.976	0.002
4	A	8	GLU	-1	-0.846	-0.911	2.142	-1.742	-0.758	2.537	-1.566	-1.955	0.003
5	A	9	LEU	0	0.000	-0.006	2.615	-0.780	0.767	0.317	-0.444	-1.420	0.001
6	A	10	SER	0	-0.029	0.004	5.119	0.177	0.299	-0.001	-0.009	-0.112	0.000
7	A	11	TRP	0	-0.005	-0.004	6.440	0.173	0.173	0.000	0.000	0.000	0.000
8	A	12	ARG	1	0.757	0.864	6.661	0.552	0.552	0.000	0.000	0.000	0.000
9	A	13	GLY	0	0.008	0.012	9.591	0.059	0.059	0.000	0.000	0.000	0.000
10	A	14	LEU	0	-0.051	-0.042	6.650	0.039	0.039	0.000	0.000	0.000	0.000
11	A	15	ILE	0	0.024	0.010	6.838	-0.009	-0.009	0.000	0.000	0.000	0.000
12	A	16	ALA	0	-0.045	-0.005	10.110	0.046	0.046	0.000	0.000	0.000	0.000
13	A	17	GLN	0	-0.006	-0.015	12.624	0.041	0.041	0.000	0.000	0.000	0.000
14	A	18	SER	0	-0.023	-0.012	10.348	-0.040	-0.040	0.000	0.000	0.000	0.000
15	A	19	THR	0	0.021	0.017	11.772	-0.014	-0.014	0.000	0.000	0.000	0.000
16	A	20	ASP	-1	-0.835	-0.895	11.697	0.380	0.380	0.000	0.000	0.000	0.000
17	A	21	LEU	0	0.041	0.012	7.675	0.017	0.017	0.000	0.000	0.000	0.000
18	A	22	ASP	-1	-0.869	-0.917	8.291	0.806	0.806	0.000	0.000	0.000	0.000
19	A	23	THR	0	-0.079	-0.072	9.783	0.091	0.091	0.000	0.000	0.000	0.000
20	A	24	LEU	0	-0.028	-0.008	5.806	-0.011	-0.011	0.000	0.000	0.000	0.000
21	A	25	ALA	0	0.013	-0.005	5.231	0.184	0.184	0.000	0.000	0.000	0.000
22	A	26	ALA	0	-0.038	-0.025	6.320	0.113	0.113	0.000	0.000	0.000	0.000
23	A	27	GLU	-1	-0.852	-0.902	8.174	0.209	0.209	0.000	0.000	0.000	0.000
24	A	28	ALA	0	-0.011	-0.004	3.087	-0.490	-0.141	0.082	-0.094	-0.337	0.000
25	A	29	GLN	0	0.005	-0.009	4.644	-0.149	0.041	-0.001	-0.005	-0.184	0.000
26	A	30	ARG	1	0.789	0.893	7.086	-0.528	-0.528	0.000	0.000	0.000	0.000
27	A	31	GLY	0	0.029	0.022	7.898	-0.091	-0.091	0.000	0.000	0.000	0.000
28	A	32	PRO	0	-0.063	-0.024	7.091	0.014	0.014	0.000	0.000	0.000	0.000
29	A	33	MET	0	0.020	0.018	3.935	-0.078	0.079	0.001	-0.020	-0.138	0.000
30	A	34	THR	0	-0.008	0.000	8.106	-0.096	-0.096	0.000	0.000	0.000	0.000
31	A	35	VAL	0	-0.003	0.001	5.558	0.062	0.062	0.000	0.000	0.000	0.000
32	A	36	TYR	0	0.015	-0.016	9.003	-0.015	-0.015	0.000	0.000	0.000	0.000
33	A	37	ALA	0	0.025	0.018	10.753	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	38	GLY	0	0.006	0.018	12.698	0.009	0.009	0.000	0.000	0.000	0.000
35	A	39	PHE	0	-0.048	-0.038	13.082	-0.009	-0.009	0.000	0.000	0.000	0.000
36	A	40	ASP	-1	-0.890	-0.949	18.663	-0.071	-0.071	0.000	0.000	0.000	0.000
37	A	41	PRO	0	-0.053	-0.015	21.134	0.005	0.005	0.000	0.000	0.000	0.000
38	A	42	THR	0	0.032	0.002	23.805	0.002	0.002	0.000	0.000	0.000	0.000
39	A	43	ALA	0	-0.004	0.015	27.212	0.002	0.002	0.000	0.000	0.000	0.000
40	A	44	PRO	0	0.052	0.022	26.127	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	45	SER	0	0.013	-0.005	23.726	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	46	LEU	0	-0.009	0.016	17.388	0.002	0.002	0.000	0.000	0.000	0.000
43	A	47	HIS	0	0.023	-0.006	20.471	0.004	0.004	0.000	0.000	0.000	0.000
44	A	48	ALA	0	0.031	0.016	19.101	-0.011	-0.011	0.000	0.000	0.000	0.000
45	A	49	GLY	0	-0.042	-0.018	17.768	-0.011	-0.011	0.000	0.000	0.000	0.000
46	A	50	HIS	0	0.033	0.014	15.998	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	51	LEU	0	0.017	0.019	13.953	-0.022	-0.022	0.000	0.000	0.000	0.000
48	A	52	VAL	0	0.036	0.029	10.442	-0.028	-0.028	0.000	0.000	0.000	0.000
49	A	53	PRO	0	0.036	0.024	9.599	-0.057	-0.057	0.000	0.000	0.000	0.000
50	A	54	LEU	0	0.029	0.035	9.078	-0.060	-0.060	0.000	0.000	0.000	0.000
51	A	55	LEU	0	0.016	0.000	9.295	-0.039	-0.039	0.000	0.000	0.000	0.000
52	A	56	THR	0	-0.047	-0.037	4.962	-0.057	-0.057	0.000	0.000	0.000	0.000
53	A	57	LEU	0	-0.014	-0.016	4.595	-0.340	-0.243	-0.001	-0.003	-0.093	0.000
54	A	58	ARG	1	0.817	0.911	6.093	0.187	0.187	0.000	0.000	0.000	0.000
55	A	59	ARG	1	0.789	0.885	3.142	-0.105	0.426	0.131	-0.119	-0.543	0.000
56	A	60	PHE	0	0.025	0.004	2.701	-4.423	-1.081	2.636	-1.732	-4.245	-0.016
57	A	61	GLN	0	0.008	0.009	3.437	0.153	-0.023	0.020	0.351	-0.195	0.000
58	A	62	ARG	1	0.892	0.961	5.328	0.412	0.412	0.000	0.000	0.000	0.000
59	A	63	ALA	0	-0.053	-0.026	2.149	-0.447	-0.845	4.017	-1.334	-2.285	-0.006
60	A	64	GLY	0	0.012	0.005	4.167	-0.167	0.077	-0.001	-0.059	-0.185	0.000
61	A	65	HIS	0	-0.007	0.008	2.620	-1.481	0.006	0.393	-0.616	-1.264	-0.006
62	A	66	ARG	1	0.935	0.961	6.602	0.129	0.129	0.000	0.000	0.000	0.000
63	A	67	PRO	0	-0.042	-0.006	8.455	0.017	0.017	0.000	0.000	0.000	0.000
64	A	68	ILE	0	0.012	-0.009	9.975	0.051	0.051	0.000	0.000	0.000	0.000
65	A	69	VAL	0	-0.006	-0.005	12.871	-0.014	-0.014	0.000	0.000	0.000	0.000
66	A	70	LEU	0	-0.033	-0.017	14.836	0.015	0.015	0.000	0.000	0.000	0.000
67	A	71	ALA	0	0.031	0.011	17.671	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	72	GLY	0	0.005	-0.005	20.673	0.008	0.008	0.000	0.000	0.000	0.000
69	A	73	GLY	0	0.019	0.000	22.642	0.004	0.004	0.000	0.000	0.000	0.000
70	A	74	ALA	0	-0.024	-0.028	25.968	0.004	0.004	0.000	0.000	0.000	0.000
71	A	75	THR	0	-0.025	-0.019	25.007	0.005	0.005	0.000	0.000	0.000	0.000
72	A	76	GLY	0	0.026	0.011	27.808	0.003	0.003	0.000	0.000	0.000	0.000
73	A	77	MET	0	-0.017	-0.001	29.610	0.002	0.002	0.000	0.000	0.000	0.000
74	A	78	ILE	0	-0.056	-0.030	30.296	0.003	0.003	0.000	0.000	0.000	0.000
75	A	79	GLY	0	-0.036	-0.007	32.122	0.002	0.002	0.000	0.000	0.000	0.000
76	A	80	ASP	-1	-0.821	-0.906	33.188	-0.031	-0.031	0.000	0.000	0.000	0.000
77	A	81	PRO	0	-0.030	-0.026	36.154	0.001	0.001	0.000	0.000	0.000	0.000
78	A	82	ARG	1	0.713	0.842	37.433	0.033	0.033	0.000	0.000	0.000	0.000
79	A	83	ASP	-1	-0.829	-0.913	40.853	-0.021	-0.021	0.000	0.000	0.000	0.000
80	A	84	VAL	0	0.013	-0.009	42.912	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	85	GLY	0	-0.033	-0.002	44.003	0.000	0.000	0.000	0.000	0.000	0.000
82	A	86	GLU	-1	-0.938	-0.955	41.697	-0.029	-0.029	0.000	0.000	0.000	0.000
83	A	87	ARG	1	0.918	0.969	37.457	0.025	0.025	0.000	0.000	0.000	0.000
84	A	88	SER	0	0.007	-0.024	39.515	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	89	LEU	0	-0.055	-0.027	39.822	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	90	ASN	0	0.035	0.021	36.407	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	91	GLU	-1	-0.856	-0.904	34.664	-0.038	-0.038	0.000	0.000	0.000	0.000
88	A	92	ALA	0	-0.015	-0.017	33.338	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	93	ASP	-1	-0.894	-0.943	32.731	-0.043	-0.043	0.000	0.000	0.000	0.000
90	A	94	THR	0	0.013	-0.006	32.710	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	95	VAL	0	-0.020	-0.003	28.052	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	96	ALA	0	0.012	0.003	28.035	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	97	GLU	-1	-0.840	-0.899	28.456	-0.059	-0.059	0.000	0.000	0.000	0.000
94	A	98	TRP	0	-0.052	-0.034	23.536	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	99	THR	0	-0.023	-0.026	22.828	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	100	GLU	-1	-0.808	-0.877	23.176	-0.091	-0.091	0.000	0.000	0.000	0.000
97	A	101	ARG	1	0.841	0.910	24.171	0.058	0.058	0.000	0.000	0.000	0.000
98	A	102	ILE	0	-0.025	-0.013	19.672	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	103	ARG	1	0.888	0.928	19.743	0.082	0.082	0.000	0.000	0.000	0.000
100	A	104	GLY	0	0.043	0.028	20.129	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	105	GLN	0	-0.026	-0.031	19.656	-0.011	-0.011	0.000	0.000	0.000	0.000
102	A	106	LEU	0	0.002	-0.012	14.766	-0.015	-0.015	0.000	0.000	0.000	0.000
103	A	107	GLU	-1	-0.912	-0.944	15.457	-0.138	-0.138	0.000	0.000	0.000	0.000
104	A	108	ARG	1	0.780	0.907	16.976	0.129	0.129	0.000	0.000	0.000	0.000
105	A	109	PHE	0	-0.060	-0.053	12.003	-0.010	-0.010	0.000	0.000	0.000	0.000
106	A	110	VAL	0	-0.036	-0.028	9.846	-0.051	-0.051	0.000	0.000	0.000	0.000
107	A	111	ASP	-1	-0.844	-0.893	12.255	-0.217	-0.217	0.000	0.000	0.000	0.000
108	A	112	PHE	0	0.010	0.004	14.249	-0.012	-0.012	0.000	0.000	0.000	0.000
109	A	113	ASP	-1	-0.876	-0.950	16.236	-0.153	-0.153	0.000	0.000	0.000	0.000
110	A	114	ASP	-1	-0.935	-0.966	17.666	-0.089	-0.089	0.000	0.000	0.000	0.000
111	A	115	SER	0	0.018	0.003	15.229	0.005	0.005	0.000	0.000	0.000	0.000
112	A	116	PRO	0	-0.059	-0.024	13.476	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	117	MET	0	-0.036	-0.025	10.030	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	118	GLY	0	0.057	0.052	11.893	-0.040	-0.040	0.000	0.000	0.000	0.000
115	A	119	ALA	0	-0.029	-0.016	12.962	0.003	0.003	0.000	0.000	0.000	0.000
116	A	120	ILE	0	-0.021	-0.009	14.097	0.028	0.028	0.000	0.000	0.000	0.000
117	A	121	VAL	0	-0.011	-0.007	15.742	-0.016	-0.016	0.000	0.000	0.000	0.000
118	A	122	GLU	-1	-0.786	-0.853	18.219	-0.060	-0.060	0.000	0.000	0.000	0.000
119	A	123	ASN	0	0.040	0.014	20.368	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	124	ASN	0	0.024	-0.003	22.182	0.006	0.006	0.000	0.000	0.000	0.000
121	A	125	LEU	0	0.014	0.000	23.748	0.008	0.008	0.000	0.000	0.000	0.000
122	A	126	GLU	-1	-0.896	-0.956	24.056	-0.058	-0.058	0.000	0.000	0.000	0.000
123	A	127	TRP	0	-0.082	-0.046	20.485	0.004	0.004	0.000	0.000	0.000	0.000
124	A	128	THR	0	-0.041	-0.026	26.535	0.006	0.006	0.000	0.000	0.000	0.000
125	A	129	GLY	0	-0.004	0.005	29.186	0.002	0.002	0.000	0.000	0.000	0.000
126	A	130	SER	0	-0.009	-0.003	31.582	0.001	0.001	0.000	0.000	0.000	0.000
127	A	131	LEU	0	-0.058	-0.005	29.824	0.003	0.003	0.000	0.000	0.000	0.000
128	A	132	SER	0	0.000	-0.037	32.948	0.000	0.000	0.000	0.000	0.000	0.000
129	A	133	ALA	0	0.030	0.001	35.737	0.001	0.001	0.000	0.000	0.000	0.000
130	A	134	ILE	0	-0.007	-0.008	37.311	0.001	0.001	0.000	0.000	0.000	0.000
131	A	135	GLU	-1	-0.800	-0.864	33.615	-0.008	-0.008	0.000	0.000	0.000	0.000
132	A	136	PHE	0	0.024	0.014	30.441	0.002	0.002	0.000	0.000	0.000	0.000
133	A	137	LEU	0	0.021	0.004	33.253	0.002	0.002	0.000	0.000	0.000	0.000
134	A	138	ARG	1	0.758	0.850	35.118	0.002	0.002	0.000	0.000	0.000	0.000
135	A	139	ASP	-1	-0.806	-0.888	31.405	0.004	0.004	0.000	0.000	0.000	0.000
136	A	140	ILE	0	-0.034	-0.017	28.140	0.003	0.003	0.000	0.000	0.000	0.000
137	A	141	GLY	0	0.015	-0.003	30.573	0.002	0.002	0.000	0.000	0.000	0.000
138	A	142	LYS	1	0.930	0.971	32.982	-0.007	-0.007	0.000	0.000	0.000	0.000
139	A	143	HIS	0	-0.051	-0.006	28.778	0.004	0.004	0.000	0.000	0.000	0.000
140	A	144	PHE	0	0.008	-0.002	25.869	0.002	0.002	0.000	0.000	0.000	0.000
141	A	145	SER	0	0.022	0.019	31.153	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	146	VAL	0	0.106	0.031	32.596	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	147	ASN	0	0.021	0.005	34.485	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	148	VAL	0	0.001	-0.002	28.928	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	149	MET	0	-0.049	-0.022	29.721	0.000	0.000	0.000	0.000	0.000	0.000
146	A	150	LEU	0	0.007	0.003	31.020	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	151	ALA	0	-0.019	0.005	31.069	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	152	ARG	1	0.942	0.976	23.939	0.015	0.015	0.000	0.000	0.000	0.000
149	A	153	ASP	-1	-0.724	-0.844	28.169	-0.012	-0.012	0.000	0.000	0.000	0.000
150	A	154	THR	0	-0.027	-0.014	25.624	0.000	0.000	0.000	0.000	0.000	0.000
151	A	155	ILE	0	-0.024	-0.014	28.431	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	156	ARG	1	0.902	0.949	31.237	0.002	0.002	0.000	0.000	0.000	0.000
153	A	157	ARG	1	0.844	0.894	28.144	0.020	0.020	0.000	0.000	0.000	0.000
154	A	158	ARG	1	0.862	0.932	30.390	0.027	0.027	0.000	0.000	0.000	0.000
155	A	159	LEU	0	-0.016	0.006	34.082	0.000	0.000	0.000	0.000	0.000	0.000
156	A	160	ALA	0	-0.003	0.009	36.704	0.002	0.002	0.000	0.000	0.000	0.000
157	A	161	GLY	0	-0.014	-0.007	39.257	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	162	GLU	-1	-0.935	-0.978	41.698	-0.015	-0.015	0.000	0.000	0.000	0.000
159	A	163	GLY	0	-0.063	-0.005	38.355	0.001	0.001	0.000	0.000	0.000	0.000
160	A	164	ILE	0	-0.028	-0.028	33.871	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	165	SER	0	0.014	-0.003	36.245	0.002	0.002	0.000	0.000	0.000	0.000
162	A	166	TYR	0	0.040	-0.010	36.056	0.000	0.000	0.000	0.000	0.000	0.000
163	A	167	THR	0	0.047	0.025	33.406	0.001	0.001	0.000	0.000	0.000	0.000
164	A	168	GLU	-1	-0.759	-0.852	31.820	-0.026	-0.026	0.000	0.000	0.000	0.000
165	A	169	PHE	0	-0.071	-0.032	30.907	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	170	SER	0	-0.025	-0.027	31.477	0.003	0.003	0.000	0.000	0.000	0.000
167	A	171	TYR	0	0.047	0.027	26.977	0.001	0.001	0.000	0.000	0.000	0.000
168	A	172	LEU	0	-0.054	-0.011	24.379	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	173	LEU	0	0.013	0.002	25.283	0.000	0.000	0.000	0.000	0.000	0.000
170	A	174	LEU	0	0.018	0.006	26.321	0.002	0.002	0.000	0.000	0.000	0.000
171	A	175	GLN	0	0.022	0.016	20.765	-0.008	-0.008	0.000	0.000	0.000	0.000
172	A	176	ALA	0	-0.021	-0.020	21.517	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	177	ASN	0	0.005	-0.019	21.899	0.008	0.008	0.000	0.000	0.000	0.000
174	A	178	ASP	-1	-0.740	-0.840	20.223	-0.050	-0.050	0.000	0.000	0.000	0.000
175	A	179	TYR	0	-0.044	-0.040	13.293	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	180	VAL	0	-0.028	-0.021	18.787	0.005	0.005	0.000	0.000	0.000	0.000
177	A	181	GLU	-1	-0.813	-0.891	21.196	-0.010	-0.010	0.000	0.000	0.000	0.000
178	A	182	LEU	0	0.058	0.023	16.178	0.000	0.000	0.000	0.000	0.000	0.000
179	A	183	HIS	0	-0.102	-0.059	15.855	0.003	0.003	0.000	0.000	0.000	0.000
180	A	184	ARG	1	0.827	0.891	18.066	0.009	0.009	0.000	0.000	0.000	0.000
181	A	185	ARG	1	0.841	0.923	20.341	0.044	0.044	0.000	0.000	0.000	0.000
182	A	186	HIS	1	0.782	0.857	15.921	0.065	0.065	0.000	0.000	0.000	0.000
183	A	187	GLY	0	0.049	0.045	15.388	-0.008	-0.008	0.000	0.000	0.000	0.000
184	A	188	CYS	0	-0.059	-0.007	13.028	0.000	0.000	0.000	0.000	0.000	0.000
185	A	189	THR	0	-0.032	-0.030	9.668	0.012	0.012	0.000	0.000	0.000	0.000
186	A	190	LEU	0	0.018	0.009	6.463	0.048	0.048	0.000	0.000	0.000	0.000
187	A	191	GLN	0	0.027	0.040	10.632	-0.034	-0.034	0.000	0.000	0.000	0.000
188	A	192	ILE	0	-0.030	-0.035	6.653	0.015	0.015	0.000	0.000	0.000	0.000
189	A	193	GLY	0	0.038	0.004	10.582	0.014	0.014	0.000	0.000	0.000	0.000
190	A	194	GLY	0	0.021	0.021	12.407	-0.019	-0.019	0.000	0.000	0.000	0.000
191	A	195	ALA	0	0.034	0.003	14.954	0.011	0.011	0.000	0.000	0.000	0.000
192	A	196	ASP	-1	-0.911	-0.971	16.488	-0.076	-0.076	0.000	0.000	0.000	0.000
193	A	197	GLN	0	0.030	0.015	16.698	0.018	0.018	0.000	0.000	0.000	0.000
194	A	198	TRP	0	0.051	0.038	13.692	0.003	0.003	0.000	0.000	0.000	0.000
195	A	199	GLY	0	0.000	-0.008	17.819	0.010	0.010	0.000	0.000	0.000	0.000
196	A	200	ASN	0	-0.087	-0.076	20.030	0.007	0.007	0.000	0.000	0.000	0.000
197	A	201	ILE	0	0.085	0.066	14.293	0.004	0.004	0.000	0.000	0.000	0.000
198	A	202	ILE	0	0.005	0.003	16.838	0.011	0.011	0.000	0.000	0.000	0.000
199	A	203	ALA	0	-0.080	-0.038	18.650	0.011	0.011	0.000	0.000	0.000	0.000
200	A	204	GLY	0	0.071	0.040	19.510	0.005	0.005	0.000	0.000	0.000	0.000
201	A	205	VAL	0	-0.005	0.015	15.523	0.007	0.007	0.000	0.000	0.000	0.000
202	A	206	ARG	1	0.876	0.940	18.322	-0.008	-0.008	0.000	0.000	0.000	0.000
203	A	207	LEU	0	0.012	0.005	21.822	0.005	0.005	0.000	0.000	0.000	0.000
204	A	208	VAL	0	0.019	0.006	18.584	0.000	0.000	0.000	0.000	0.000	0.000
205	A	209	ARG	1	0.902	0.967	17.563	-0.089	-0.089	0.000	0.000	0.000	0.000
206	A	210	GLN	0	-0.084	-0.043	22.352	0.000	0.000	0.000	0.000	0.000	0.000
207	A	211	LYS	1	0.862	0.944	25.351	0.000	0.000	0.000	0.000	0.000	0.000
208	A	212	LEU	0	-0.012	-0.013	21.929	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	213	GLY	0	-0.019	0.012	23.505	0.003	0.003	0.000	0.000	0.000	0.000
210	A	214	ALA	0	-0.001	0.011	18.151	0.012	0.012	0.000	0.000	0.000	0.000
211	A	215	THR	0	-0.041	-0.027	15.095	-0.016	-0.016	0.000	0.000	0.000	0.000
212	A	216	VAL	0	0.023	0.032	14.034	0.016	0.016	0.000	0.000	0.000	0.000
213	A	217	HIS	0	0.001	0.001	10.494	0.012	0.012	0.000	0.000	0.000	0.000
214	A	218	ALA	0	0.028	0.013	11.836	-0.047	-0.047	0.000	0.000	0.000	0.000
215	A	219	LEU	0	0.007	0.009	5.926	0.047	0.047	0.000	0.000	0.000	0.000
216	A	220	THR	0	-0.039	-0.021	10.022	-0.041	-0.041	0.000	0.000	0.000	0.000
217	A	221	VAL	0	0.022	0.021	8.666	-0.005	-0.005	0.000	0.000	0.000	0.000
218	A	222	PRO	0	-0.017	-0.015	11.191	0.040	0.040	0.000	0.000	0.000	0.000
219	A	223	LEU	0	-0.055	-0.022	14.306	-0.010	-0.010	0.000	0.000	0.000	0.000
220	A	224	VAL	0	-0.014	-0.002	15.724	0.003	0.003	0.000	0.000	0.000	0.000
221	A	225	THR	0	-0.041	-0.022	18.249	0.005	0.005	0.000	0.000	0.000	0.000
222	A	226	ALA	0	0.077	0.057	21.302	-0.006	-0.006	0.000	0.000	0.000	0.000
223	A	227	ALA	0	-0.002	-0.016	23.518	0.005	0.005	0.000	0.000	0.000	0.000
224	A	228	ASP	-1	-0.892	-0.916	24.880	-0.055	-0.055	0.000	0.000	0.000	0.000
225	A	229	GLY	0	-0.018	-0.010	26.420	0.004	0.004	0.000	0.000	0.000	0.000
226	A	230	THR	0	-0.074	-0.050	26.992	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	231	LYS	1	0.944	0.965	22.212	0.073	0.073	0.000	0.000	0.000	0.000
228	A	232	PHE	0	0.041	0.023	18.253	0.001	0.001	0.000	0.000	0.000	0.000
229	A	233	GLY	0	0.007	-0.003	22.150	0.000	0.000	0.000	0.000	0.000	0.000
230	A	234	LYS	1	0.820	0.900	22.965	0.078	0.078	0.000	0.000	0.000	0.000
231	A	235	SER	0	0.032	0.001	26.667	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	236	THR	0	-0.021	-0.022	29.552	0.003	0.003	0.000	0.000	0.000	0.000
233	A	237	GLY	0	0.063	0.040	32.100	0.002	0.002	0.000	0.000	0.000	0.000
234	A	238	GLY	0	-0.017	0.004	32.683	0.001	0.001	0.000	0.000	0.000	0.000
235	A	239	GLY	0	-0.005	-0.007	29.421	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	240	SER	0	-0.014	-0.010	25.168	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	241	LEU	0	0.029	0.050	23.872	0.003	0.003	0.000	0.000	0.000	0.000
238	A	242	TRP	0	0.000	-0.024	23.356	-0.009	-0.009	0.000	0.000	0.000	0.000
239	A	243	LEU	0	0.020	0.007	18.121	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	244	ASP	-1	-0.842	-0.924	22.743	-0.076	-0.076	0.000	0.000	0.000	0.000
241	A	245	PRO	0	0.009	0.009	25.964	0.003	0.003	0.000	0.000	0.000	0.000
242	A	246	GLN	0	-0.022	-0.022	28.246	0.002	0.002	0.000	0.000	0.000	0.000
243	A	247	MET	0	-0.060	-0.012	28.352	0.003	0.003	0.000	0.000	0.000	0.000
244	A	248	THR	0	-0.066	-0.033	26.695	0.001	0.001	0.000	0.000	0.000	0.000
245	A	249	SER	0	0.081	0.063	28.069	-0.005	-0.005	0.000	0.000	0.000	0.000
246	A	250	PRO	0	0.075	0.011	26.771	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	251	TYR	0	-0.021	-0.007	27.340	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	252	ALA	0	0.049	0.024	29.193	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	253	TRP	0	-0.029	-0.018	19.099	0.000	0.000	0.000	0.000	0.000	0.000
250	A	254	TYR	0	-0.032	-0.050	24.905	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	255	GLN	0	-0.017	-0.027	25.914	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	256	TYR	0	0.021	0.031	22.574	0.000	0.000	0.000	0.000	0.000	0.000
253	A	257	PHE	0	0.022	0.012	19.439	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	258	VAL	0	-0.048	-0.003	23.757	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	259	ASN	0	-0.096	-0.070	26.334	0.007	0.007	0.000	0.000	0.000	0.000
256	A	260	THR	0	-0.014	0.000	21.529	0.001	0.001	0.000	0.000	0.000	0.000
257	A	261	ALA	0	0.037	0.015	24.881	0.003	0.003	0.000	0.000	0.000	0.000
258	A	262	ASP	-1	-0.789	-0.916	24.551	-0.072	-0.072	0.000	0.000	0.000	0.000
259	A	263	ALA	0	-0.036	-0.016	24.233	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	264	ASP	-1	-0.753	-0.853	21.063	-0.091	-0.091	0.000	0.000	0.000	0.000
261	A	265	VAL	0	-0.035	-0.018	19.643	-0.014	-0.014	0.000	0.000	0.000	0.000
262	A	266	ILE	0	0.058	0.034	17.451	-0.013	-0.013	0.000	0.000	0.000	0.000
263	A	267	ARG	1	0.768	0.887	15.508	0.094	0.094	0.000	0.000	0.000	0.000
264	A	268	TYR	0	-0.003	-0.033	14.706	-0.025	-0.025	0.000	0.000	0.000	0.000
265	A	269	LEU	0	0.003	0.016	14.756	-0.020	-0.020	0.000	0.000	0.000	0.000
266	A	270	ARG	1	0.883	0.974	11.406	0.166	0.166	0.000	0.000	0.000	0.000
267	A	271	TRP	0	-0.011	-0.029	10.516	-0.027	-0.027	0.000	0.000	0.000	0.000
268	A	272	PHE	0	-0.023	-0.016	10.596	-0.030	-0.030	0.000	0.000	0.000	0.000
269	A	273	THR	0	-0.022	-0.017	12.163	0.004	0.004	0.000	0.000	0.000	0.000
270	A	274	PHE	0	0.042	-0.008	6.251	-0.033	-0.033	0.000	0.000	0.000	0.000
271	A	275	LEU	0	-0.002	0.035	10.796	-0.008	-0.008	0.000	0.000	0.000	0.000
272	A	276	SER	0	0.008	-0.026	11.491	-0.030	-0.030	0.000	0.000	0.000	0.000
273	A	277	ALA	0	0.037	0.000	11.729	0.015	0.015	0.000	0.000	0.000	0.000
274	A	278	ASP	-1	-0.893	-0.942	13.452	-0.113	-0.113	0.000	0.000	0.000	0.000
275	A	279	GLU	-1	-0.769	-0.872	15.195	-0.177	-0.177	0.000	0.000	0.000	0.000
276	A	280	LEU	0	-0.079	-0.034	12.999	0.012	0.012	0.000	0.000	0.000	0.000
277	A	281	ALA	0	0.046	0.024	17.305	0.015	0.015	0.000	0.000	0.000	0.000
278	A	282	GLU	-1	-0.949	-0.966	19.517	-0.085	-0.085	0.000	0.000	0.000	0.000
279	A	283	LEU	0	-0.014	-0.022	19.151	0.011	0.011	0.000	0.000	0.000	0.000
280	A	284	GLU	-1	-0.921	-0.951	20.406	-0.088	-0.088	0.000	0.000	0.000	0.000
281	A	285	GLN	0	-0.005	0.003	22.539	0.009	0.009	0.000	0.000	0.000	0.000
282	A	286	ALA	0	-0.058	-0.032	25.126	0.006	0.006	0.000	0.000	0.000	0.000
283	A	287	THR	0	-0.039	-0.034	24.097	0.004	0.004	0.000	0.000	0.000	0.000
284	A	288	ALA	0	-0.003	0.002	26.661	0.005	0.005	0.000	0.000	0.000	0.000
285	A	289	GLN	0	-0.017	-0.011	28.525	0.002	0.002	0.000	0.000	0.000	0.000
286	A	290	ARG	1	0.847	0.922	28.642	0.060	0.060	0.000	0.000	0.000	0.000
287	A	291	PRO	0	0.106	0.068	29.590	-0.003	-0.003	0.000	0.000	0.000	0.000
288	A	292	GLN	0	0.004	-0.009	30.676	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	293	GLN	0	-0.035	-0.023	30.361	0.001	0.001	0.000	0.000	0.000	0.000
290	A	294	ARG	1	0.858	0.938	27.684	0.066	0.066	0.000	0.000	0.000	0.000
291	A	295	ALA	0	0.003	0.000	25.766	-0.003	-0.003	0.000	0.000	0.000	0.000
292	A	296	ALA	0	0.058	0.041	21.915	-0.005	-0.005	0.000	0.000	0.000	0.000
293	A	297	GLN	0	0.023	-0.002	21.907	-0.009	-0.009	0.000	0.000	0.000	0.000
294	A	298	ARG	1	0.872	0.930	23.762	0.070	0.070	0.000	0.000	0.000	0.000
295	A	299	ARG	1	0.856	0.934	17.760	0.146	0.146	0.000	0.000	0.000	0.000
296	A	300	LEU	0	0.027	0.017	17.680	-0.008	-0.008	0.000	0.000	0.000	0.000
297	A	301	ALA	0	0.003	0.004	19.997	-0.006	-0.006	0.000	0.000	0.000	0.000
298	A	302	SER	0	0.001	0.008	22.278	-0.004	-0.004	0.000	0.000	0.000	0.000
299	A	303	GLU	-1	-0.829	-0.910	15.737	-0.182	-0.182	0.000	0.000	0.000	0.000
300	A	304	LEU	0	0.029	0.001	15.708	-0.010	-0.010	0.000	0.000	0.000	0.000
301	A	305	THR	0	-0.046	-0.034	18.719	0.004	0.004	0.000	0.000	0.000	0.000
302	A	306	VAL	0	0.020	0.038	19.093	0.004	0.004	0.000	0.000	0.000	0.000
303	A	307	LEU	0	-0.039	-0.007	13.970	0.000	0.000	0.000	0.000	0.000	0.000
304	A	308	VAL	0	-0.007	-0.001	17.789	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	309	HIS	0	-0.005	-0.013	20.033	0.005	0.005	0.000	0.000	0.000	0.000
306	A	310	GLY	0	-0.004	0.006	21.978	0.007	0.007	0.000	0.000	0.000	0.000
307	A	311	GLU	-1	-0.857	-0.941	21.725	-0.108	-0.108	0.000	0.000	0.000	0.000
308	A	312	ALA	0	-0.026	-0.005	24.481	0.005	0.005	0.000	0.000	0.000	0.000
309	A	313	ALA	0	0.067	0.024	26.574	0.005	0.005	0.000	0.000	0.000	0.000
310	A	314	THR	0	0.025	0.010	23.923	0.002	0.002	0.000	0.000	0.000	0.000
311	A	315	ALA	0	0.012	0.006	26.592	0.004	0.004	0.000	0.000	0.000	0.000
312	A	316	ALA	0	-0.006	0.006	29.159	0.005	0.005	0.000	0.000	0.000	0.000
313	A	317	VAL	0	0.033	0.023	28.660	0.005	0.005	0.000	0.000	0.000	0.000
314	A	318	GLU	-1	-0.843	-0.894	26.526	-0.082	-0.082	0.000	0.000	0.000	0.000
315	A	319	HIS	0	-0.074	-0.054	30.815	0.006	0.006	0.000	0.000	0.000	0.000
316	A	320	ALA	0	0.047	0.032	34.032	0.003	0.003	0.000	0.000	0.000	0.000
317	A	321	SER	0	-0.020	-0.012	32.157	0.003	0.003	0.000	0.000	0.000	0.000
318	A	322	ARG	1	0.840	0.913	31.545	0.062	0.062	0.000	0.000	0.000	0.000
319	A	323	ALA	0	0.029	0.004	36.338	0.003	0.003	0.000	0.000	0.000	0.000
320	A	324	LEU	0	0.034	0.039	38.004	0.003	0.003	0.000	0.000	0.000	0.000
321	A	325	PHE	0	-0.053	-0.026	36.234	0.002	0.002	0.000	0.000	0.000	0.000
322	A	326	GLY	0	-0.008	-0.016	40.933	0.001	0.001	0.000	0.000	0.000	0.000
323	A	327	ARG	1	0.848	0.948	35.149	0.050	0.050	0.000	0.000	0.000	0.000
324	A	328	GLY	0	0.044	0.005	38.596	-0.003	-0.003	0.000	0.000	0.000	0.000
325	A	329	GLU	-1	-0.906	-0.954	40.335	-0.035	-0.035	0.000	0.000	0.000	0.000
326	A	330	LEU	0	0.031	-0.002	40.825	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	331	ALA	0	0.004	0.005	42.015	0.000	0.000	0.000	0.000	0.000	0.000
328	A	332	ARG	1	0.901	0.939	39.252	0.040	0.040	0.000	0.000	0.000	0.000
329	A	333	LEU	0	-0.037	0.014	36.630	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	334	ASP	-1	-0.735	-0.843	34.920	-0.053	-0.053	0.000	0.000	0.000	0.000
331	A	335	GLU	-1	-0.844	-0.925	37.670	-0.039	-0.039	0.000	0.000	0.000	0.000
332	A	336	ALA	0	0.004	0.003	35.336	0.000	0.000	0.000	0.000	0.000	0.000
333	A	337	THR	0	-0.051	-0.054	33.102	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	338	LEU	0	-0.064	-0.030	35.088	0.000	0.000	0.000	0.000	0.000	0.000
335	A	339	ALA	0	0.027	0.017	38.151	0.001	0.001	0.000	0.000	0.000	0.000
336	A	340	ALA	0	-0.010	-0.006	33.605	0.001	0.001	0.000	0.000	0.000	0.000
337	A	341	ALA	0	-0.009	-0.015	35.467	0.000	0.000	0.000	0.000	0.000	0.000
338	A	342	LEU	0	-0.042	-0.028	36.340	0.001	0.001	0.000	0.000	0.000	0.000
339	A	343	ARG	1	0.813	0.901	37.353	0.041	0.041	0.000	0.000	0.000	0.000
340	A	344	GLU	-1	-0.888	-0.936	33.439	-0.058	-0.058	0.000	0.000	0.000	0.000
341	A	345	THR	0	-0.145	-0.077	36.930	0.002	0.002	0.000	0.000	0.000	0.000
342	A	346	THR	0	-0.009	0.005	40.146	0.000	0.000	0.000	0.000	0.000	0.000
343	A	347	VAL	0	-0.007	-0.018	42.853	0.001	0.001	0.000	0.000	0.000	0.000
344	A	348	ALA	0	0.011	0.013	45.158	0.001	0.001	0.000	0.000	0.000	0.000
345	A	349	GLU	-1	-0.857	-0.922	47.083	-0.030	-0.030	0.000	0.000	0.000	0.000
346	A	350	LEU	0	-0.032	-0.010	50.015	0.001	0.001	0.000	0.000	0.000	0.000
347	A	351	LYS	1	0.901	0.930	50.772	0.027	0.027	0.000	0.000	0.000	0.000
348	A	352	PRO	0	-0.013	-0.006	55.056	0.000	0.000	0.000	0.000	0.000	0.000
349	A	353	GLY	0	0.003	-0.002	58.148	0.000	0.000	0.000	0.000	0.000	0.000
350	A	354	SER	0	-0.035	-0.017	57.273	0.000	0.000	0.000	0.000	0.000	0.000
351	A	355	PRO	0	0.007	-0.001	59.130	0.000	0.000	0.000	0.000	0.000	0.000
352	A	356	ASP	-1	-0.803	-0.892	57.686	-0.023	-0.023	0.000	0.000	0.000	0.000
353	A	357	GLY	0	0.038	0.027	57.398	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	358	ILE	0	0.018	-0.002	53.625	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	359	VAL	0	-0.010	-0.014	55.868	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	360	ASP	-1	-0.908	-0.955	57.165	-0.021	-0.021	0.000	0.000	0.000	0.000
357	A	361	LEU	0	0.025	0.018	52.782	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	362	LEU	0	-0.030	-0.001	51.723	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	363	VAL	0	-0.055	-0.032	52.416	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	364	ALA	0	-0.022	0.002	53.048	0.000	0.000	0.000	0.000	0.000	0.000
361	A	365	SER	0	-0.032	-0.042	48.254	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	366	GLY	0	0.030	0.024	47.921	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	367	LEU	0	-0.052	-0.010	46.355	0.000	0.000	0.000	0.000	0.000	0.000
364	A	368	SER	0	-0.043	-0.027	49.801	0.001	0.001	0.000	0.000	0.000	0.000
365	A	369	ALA	0	0.045	0.029	53.344	0.000	0.000	0.000	0.000	0.000	0.000
366	A	370	SER	0	0.002	-0.009	55.076	0.001	0.001	0.000	0.000	0.000	0.000
367	A	371	LYS	1	1.081	1.029	58.177	0.017	0.017	0.000	0.000	0.000	0.000
368	A	372	GLY	0	0.020	0.020	60.554	0.000	0.000	0.000	0.000	0.000	0.000
369	A	373	ALA	0	-0.005	-0.015	57.318	0.000	0.000	0.000	0.000	0.000	0.000
370	A	374	ALA	0	0.035	0.030	56.416	0.000	0.000	0.000	0.000	0.000	0.000
371	A	375	ARG	1	0.881	0.927	57.443	0.017	0.017	0.000	0.000	0.000	0.000
372	A	376	ARG	1	0.851	0.922	56.671	0.021	0.021	0.000	0.000	0.000	0.000
373	A	377	THR	0	-0.058	-0.041	54.113	0.000	0.000	0.000	0.000	0.000	0.000
374	A	378	ILE	0	-0.010	0.007	55.521	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	379	HIS	0	-0.004	-0.003	57.078	0.000	0.000	0.000	0.000	0.000	0.000
376	A	380	GLU	-1	-0.927	-0.970	57.580	-0.019	-0.019	0.000	0.000	0.000	0.000
377	A	381	GLY	0	-0.011	-0.002	53.487	0.000	0.000	0.000	0.000	0.000	0.000
378	A	382	GLY	0	-0.012	0.001	52.366	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	383	VAL	0	0.053	0.030	51.354	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	384	SER	0	-0.101	-0.067	48.426	0.000	0.000	0.000	0.000	0.000	0.000
381	A	385	VAL	0	0.046	0.027	49.533	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	386	ASN	0	0.042	0.014	46.780	0.000	0.000	0.000	0.000	0.000	0.000
383	A	387	ASN	0	-0.043	-0.034	42.966	0.000	0.000	0.000	0.000	0.000	0.000
384	A	388	ILE	0	0.054	0.045	47.414	0.000	0.000	0.000	0.000	0.000	0.000
385	A	389	ARG	1	0.799	0.920	50.176	0.026	0.026	0.000	0.000	0.000	0.000
386	A	390	VAL	0	0.009	0.007	53.178	0.001	0.001	0.000	0.000	0.000	0.000
387	A	391	ASP	-1	-0.851	-0.936	55.826	-0.022	-0.022	0.000	0.000	0.000	0.000
388	A	392	ASN	0	-0.074	-0.035	59.078	0.001	0.001	0.000	0.000	0.000	0.000
389	A	393	GLU	-1	-0.814	-0.894	60.239	-0.018	-0.018	0.000	0.000	0.000	0.000
390	A	394	GLU	-1	-0.918	-0.964	61.337	-0.018	-0.018	0.000	0.000	0.000	0.000
391	A	395	TRP	0	-0.005	0.007	54.221	0.000	0.000	0.000	0.000	0.000	0.000
392	A	396	VAL	0	0.047	0.015	59.329	0.000	0.000	0.000	0.000	0.000	0.000
393	A	397	PRO	0	-0.035	-0.017	54.807	0.000	0.000	0.000	0.000	0.000	0.000
394	A	398	GLN	0	0.013	0.010	56.673	0.001	0.001	0.000	0.000	0.000	0.000
395	A	399	SER	0	0.014	-0.015	55.494	-0.001	-0.001	0.000	0.000	0.000	0.000
396	A	400	SER	0	-0.052	-0.030	53.955	0.000	0.000	0.000	0.000	0.000	0.000
397	A	401	ASP	-1	-0.859	-0.923	52.353	-0.026	-0.026	0.000	0.000	0.000	0.000
398	A	402	PHE	0	-0.054	-0.028	49.972	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	403	LEU	0	0.041	0.011	43.548	0.000	0.000	0.000	0.000	0.000	0.000
400	A	404	HIS	0	-0.024	-0.020	41.401	0.001	0.001	0.000	0.000	0.000	0.000
401	A	405	GLY	0	-0.003	0.010	46.275	0.000	0.000	0.000	0.000	0.000	0.000
402	A	406	ARG	1	0.868	0.936	45.271	0.033	0.033	0.000	0.000	0.000	0.000
403	A	407	TRP	0	-0.013	-0.024	42.296	0.001	0.001	0.000	0.000	0.000	0.000
404	A	408	LEU	0	-0.015	0.015	46.564	0.000	0.000	0.000	0.000	0.000	0.000
405	A	409	VAL	0	0.017	-0.004	43.241	-0.001	-0.001	0.000	0.000	0.000	0.000
406	A	410	LEU	0	0.022	0.031	45.893	0.001	0.001	0.000	0.000	0.000	0.000
407	A	411	ARG	1	0.854	0.922	43.475	0.032	0.032	0.000	0.000	0.000	0.000
408	A	412	ARG	1	0.909	0.954	46.909	0.029	0.029	0.000	0.000	0.000	0.000
409	A	413	GLY	0	0.049	0.039	47.099	0.001	0.001	0.000	0.000	0.000	0.000
410	A	414	LYS	1	0.897	0.925	42.146	0.037	0.037	0.000	0.000	0.000	0.000
411	A	415	ARG	1	0.913	0.954	38.703	0.041	0.041	0.000	0.000	0.000	0.000
412	A	416	SER	0	0.034	0.021	41.103	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	417	ILE	0	-0.012	-0.020	39.590	0.002	0.002	0.000	0.000	0.000	0.000
414	A	418	ALA	0	0.056	0.035	43.244	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	419	GLY	0	0.035	0.029	44.619	0.000	0.000	0.000	0.000	0.000	0.000
416	A	420	VAL	0	-0.009	-0.003	45.476	0.001	0.001	0.000	0.000	0.000	0.000
417	A	421	GLU	-1	-0.790	-0.872	44.772	-0.037	-0.037	0.000	0.000	0.000	0.000
418	A	422	ARG	1	0.841	0.924	48.086	0.026	0.026	0.000	0.000	0.000	0.000
419	A	423	ILE	0	-0.013	0.002	49.229	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:5:ILE)