FMO DATABASE

FMODB ID: 37QJL

Calculation Name: 2WCS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2WCS

Chain ID: A

ChEMBL ID:

UniProt ID: B2IUW9

Base Structure: X-ray

Registration Date: 2023-09-26

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	486
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9895412.914325
FMO2-HF: Nuclear repulsion	9703538.441875
FMO2-HF: Total energy	-191874.472449
FMO2-MP2: Total energy	-192444.912647

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.
-1.586	-0.187	-0.009	-0.507	-0.883	0.002

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 : -0.030 / q_NPA : -0.037

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	ILE	0	0.033	0.019	3.861	-1.333	-0.069	-0.008	-0.501	-0.755	0.002
4	A	4	GLN	0	-0.044	-0.025	4.655	0.623	0.758	-0.001	-0.006	-0.128	0.000
5	A	5	THR	0	-0.008	-0.008	8.438	-0.066	-0.066	0.000	0.000	0.000	0.000
6	A	6	PRO	0	0.003	0.012	11.974	0.046	0.046	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.799	-0.896	14.678	-0.054	-0.054	0.000	0.000	0.000	0.000
8	A	8	TRP	0	-0.109	-0.075	16.476	0.024	0.024	0.000	0.000	0.000	0.000
9	A	9	VAL	0	-0.011	-0.002	17.953	0.012	0.012	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.778	0.879	12.850	0.187	0.187	0.000	0.000	0.000	0.000
11	A	11	HIS	0	-0.025	0.004	19.557	0.015	0.015	0.000	0.000	0.000	0.000
12	A	12	ALA	0	-0.009	0.019	22.701	0.008	0.008	0.000	0.000	0.000	0.000
13	A	13	VAL	0	-0.019	-0.023	24.515	0.002	0.002	0.000	0.000	0.000	0.000
14	A	14	PHE	0	0.013	0.002	22.084	0.000	0.000	0.000	0.000	0.000	0.000
15	A	15	TYR	0	-0.052	-0.061	27.918	0.004	0.004	0.000	0.000	0.000	0.000
16	A	16	GLN	0	0.052	0.043	29.725	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	17	ILE	0	-0.004	-0.014	31.148	0.005	0.005	0.000	0.000	0.000	0.000
18	A	18	PHE	0	0.043	0.024	33.257	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	19	PRO	0	0.029	0.007	34.378	0.003	0.003	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.823	-0.912	37.348	-0.032	-0.032	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.684	0.817	39.789	0.032	0.032	0.000	0.000	0.000	0.000
22	A	22	PHE	0	0.042	0.043	38.132	0.001	0.001	0.000	0.000	0.000	0.000
23	A	23	ALA	0	0.067	0.026	40.300	0.002	0.002	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.873	0.946	42.188	0.022	0.022	0.000	0.000	0.000	0.000
25	A	25	SER	0	-0.016	-0.030	44.227	0.001	0.001	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.759	0.890	44.455	0.026	0.026	0.000	0.000	0.000	0.000
27	A	27	GLN	0	-0.004	0.003	45.889	0.001	0.001	0.000	0.000	0.000	0.000
28	A	28	PRO	0	-0.011	-0.012	48.918	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.835	0.902	43.530	0.028	0.028	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.830	0.936	47.827	0.024	0.024	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.831	0.901	44.463	0.027	0.027	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.012	0.009	44.706	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.003	0.003	46.178	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	34	GLN	0	0.025	0.003	43.582	0.000	0.000	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.876	-0.938	47.381	-0.026	-0.026	0.000	0.000	0.000	0.000
36	A	36	ALA	0	-0.042	-0.011	50.410	0.001	0.001	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.855	0.922	53.233	0.018	0.018	0.000	0.000	0.000	0.000
38	A	38	TRP	0	0.043	0.005	51.330	0.000	0.000	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.856	-0.918	57.136	-0.017	-0.017	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.887	-0.949	58.131	-0.017	-0.017	0.000	0.000	0.000	0.000
41	A	41	TRP	0	0.008	0.002	50.469	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.847	-0.923	56.905	-0.017	-0.017	0.000	0.000	0.000	0.000
43	A	43	SER	0	-0.057	-0.020	59.239	0.000	0.000	0.000	0.000	0.000	0.000
44	A	44	MET	0	-0.056	-0.012	53.946	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	45	PRO	0	0.054	0.018	54.650	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.030	-0.017	50.056	0.000	0.000	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.031	-0.008	49.280	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	48	GLN	0	-0.099	-0.052	51.109	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.052	0.024	53.683	0.000	0.000	0.000	0.000	0.000	0.000
50	A	50	TYR	0	-0.086	-0.037	43.087	0.000	0.000	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.946	0.964	48.675	0.023	0.023	0.000	0.000	0.000	0.000
52	A	52	GLY	0	-0.006	0.005	44.859	0.000	0.000	0.000	0.000	0.000	0.000
53	A	53	GLY	0	0.025	0.010	41.985	0.001	0.001	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.748	-0.883	40.450	-0.030	-0.030	0.000	0.000	0.000	0.000
55	A	55	LEU	0	0.028	0.005	34.723	0.000	0.000	0.000	0.000	0.000	0.000
56	A	56	TRP	0	-0.004	0.007	38.180	0.000	0.000	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.019	0.009	41.043	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	ILE	0	-0.057	-0.019	35.041	0.000	0.000	0.000	0.000	0.000	0.000
59	A	59	MET	0	-0.027	-0.002	37.590	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.741	-0.871	38.517	-0.025	-0.025	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.850	-0.908	40.774	-0.025	-0.025	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.002	-0.007	34.550	0.000	0.000	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.815	-0.879	37.508	-0.024	-0.024	0.000	0.000	0.000	0.000
64	A	64	TYR	0	-0.098	-0.063	39.162	0.002	0.002	0.000	0.000	0.000	0.000
65	A	65	ILE	0	-0.010	-0.006	34.047	0.000	0.000	0.000	0.000	0.000	0.000
66	A	66	GLN	0	0.049	0.021	33.509	0.000	0.000	0.000	0.000	0.000	0.000
67	A	67	ASN	0	-0.023	-0.004	35.977	0.002	0.002	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.028	-0.002	35.596	0.002	0.002	0.000	0.000	0.000	0.000
69	A	69	GLY	0	0.024	0.013	34.340	0.001	0.001	0.000	0.000	0.000	0.000
70	A	70	ILE	0	-0.087	-0.029	30.742	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	71	ASN	0	0.004	-0.003	26.697	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	72	ALA	0	0.039	0.027	25.669	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.013	0.005	27.691	0.002	0.002	0.000	0.000	0.000	0.000
74	A	74	TYR	0	-0.001	-0.025	26.419	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	75	PHE	0	-0.002	-0.003	28.337	0.006	0.006	0.000	0.000	0.000	0.000
76	A	76	THR	0	0.053	0.036	29.102	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	77	PRO	0	-0.026	-0.013	30.100	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	ILE	0	0.004	-0.004	30.990	0.004	0.004	0.000	0.000	0.000	0.000
79	A	79	PHE	0	0.006	0.018	27.418	0.002	0.002	0.000	0.000	0.000	0.000
80	A	80	GLN	0	0.044	0.041	33.343	0.003	0.003	0.000	0.000	0.000	0.000
81	A	81	SER	0	0.040	0.017	36.029	0.000	0.000	0.000	0.000	0.000	0.000
82	A	82	ALA	0	0.020	0.022	38.012	0.001	0.001	0.000	0.000	0.000	0.000
83	A	83	SER	0	0.066	0.017	40.575	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.041	-0.013	40.991	0.001	0.001	0.000	0.000	0.000	0.000
85	A	85	HIS	1	0.840	0.910	39.251	0.032	0.032	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.837	0.906	35.110	0.039	0.039	0.000	0.000	0.000	0.000
87	A	87	TYR	0	0.073	0.032	30.351	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	88	HIS	0	-0.038	-0.008	33.549	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	89	THR	0	-0.023	-0.009	31.354	0.002	0.002	0.000	0.000	0.000	0.000
90	A	90	HIS	0	-0.054	-0.013	34.324	0.002	0.002	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.812	-0.932	33.122	-0.054	-0.054	0.000	0.000	0.000	0.000
92	A	92	TYR	0	0.000	-0.016	28.441	0.002	0.002	0.000	0.000	0.000	0.000
93	A	93	TYR	0	0.019	0.015	26.608	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	94	GLN	0	-0.044	-0.010	31.168	0.002	0.002	0.000	0.000	0.000	0.000
95	A	95	VAL	0	0.021	0.010	32.580	0.000	0.000	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.795	-0.922	34.689	-0.036	-0.036	0.000	0.000	0.000	0.000
97	A	97	PRO	0	0.012	-0.010	37.880	0.001	0.001	0.000	0.000	0.000	0.000
98	A	98	MET	0	-0.041	-0.001	41.190	0.002	0.002	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.016	-0.005	36.478	0.001	0.001	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.026	-0.002	39.323	0.000	0.000	0.000	0.000	0.000	0.000
101	A	101	GLY	0	0.001	0.010	37.845	0.000	0.000	0.000	0.000	0.000	0.000
102	A	102	ASN	0	0.051	0.007	33.284	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.899	-0.947	35.621	-0.035	-0.035	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.029	0.022	37.773	0.000	0.000	0.000	0.000	0.000	0.000
105	A	105	PHE	0	0.011	-0.002	28.723	0.000	0.000	0.000	0.000	0.000	0.000
106	A	106	LYS	1	0.849	0.918	30.846	0.053	0.053	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.886	-0.950	34.249	-0.033	-0.033	0.000	0.000	0.000	0.000
108	A	108	LEU	0	0.010	-0.003	33.275	0.000	0.000	0.000	0.000	0.000	0.000
109	A	109	LEU	0	0.000	-0.001	27.779	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	110	ASP	-1	-0.836	-0.892	30.953	-0.052	-0.052	0.000	0.000	0.000	0.000
111	A	111	ALA	0	-0.014	-0.007	32.917	0.002	0.002	0.000	0.000	0.000	0.000
112	A	112	ALA	0	-0.009	-0.005	30.846	0.002	0.002	0.000	0.000	0.000	0.000
113	A	113	HIS	1	0.838	0.895	25.829	0.069	0.069	0.000	0.000	0.000	0.000
114	A	114	GLN	0	-0.068	-0.028	30.015	0.004	0.004	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.777	0.873	32.882	0.032	0.032	0.000	0.000	0.000	0.000
116	A	116	ASN	0	-0.061	-0.035	26.563	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	117	ILE	0	-0.032	0.000	28.550	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.826	0.904	21.226	0.087	0.087	0.000	0.000	0.000	0.000
119	A	119	VAL	0	0.005	-0.013	25.893	0.004	0.004	0.000	0.000	0.000	0.000
120	A	120	VAL	0	-0.027	0.005	22.552	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.017	-0.011	24.592	0.008	0.008	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.776	-0.890	24.719	-0.075	-0.075	0.000	0.000	0.000	0.000
123	A	123	GLY	0	0.028	-0.002	23.759	0.003	0.003	0.000	0.000	0.000	0.000
124	A	124	VAL	0	-0.069	-0.030	24.844	0.000	0.000	0.000	0.000	0.000	0.000
125	A	125	PHE	0	0.048	0.035	22.547	0.001	0.001	0.000	0.000	0.000	0.000
126	A	126	ASN	0	-0.016	-0.006	25.881	0.001	0.001	0.000	0.000	0.000	0.000
127	A	127	HIS	0	0.024	0.000	27.150	0.005	0.005	0.000	0.000	0.000	0.000
128	A	128	SER	0	0.015	0.014	30.466	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	129	SER	0	-0.053	-0.062	33.030	0.003	0.003	0.000	0.000	0.000	0.000
130	A	130	ARG	1	0.868	0.913	36.850	0.028	0.028	0.000	0.000	0.000	0.000
131	A	131	GLY	0	0.022	0.018	39.450	0.001	0.001	0.000	0.000	0.000	0.000
132	A	132	PHE	0	0.013	0.018	30.627	0.000	0.000	0.000	0.000	0.000	0.000
133	A	133	PHE	0	0.011	0.014	34.817	0.001	0.001	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.039	0.015	31.411	0.002	0.002	0.000	0.000	0.000	0.000
135	A	135	PHE	0	-0.003	-0.001	34.819	0.002	0.002	0.000	0.000	0.000	0.000
136	A	136	HIS	0	-0.053	-0.042	36.413	0.002	0.002	0.000	0.000	0.000	0.000
137	A	137	ASP	-1	-0.774	-0.869	37.652	-0.033	-0.033	0.000	0.000	0.000	0.000
138	A	138	VAL	0	0.003	0.000	36.062	0.002	0.002	0.000	0.000	0.000	0.000
139	A	139	LEU	0	-0.102	-0.050	39.317	0.002	0.002	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.928	-0.943	42.457	-0.026	-0.026	0.000	0.000	0.000	0.000
141	A	141	ASN	0	-0.072	-0.041	40.814	0.002	0.002	0.000	0.000	0.000	0.000
142	A	142	GLY	0	0.010	0.004	42.979	0.001	0.001	0.000	0.000	0.000	0.000
143	A	143	PRO	0	-0.080	-0.057	41.126	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	144	HIS	0	-0.036	-0.011	40.680	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	145	SER	0	-0.028	-0.017	37.774	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	146	PRO	0	-0.021	-0.022	35.380	0.000	0.000	0.000	0.000	0.000	0.000
147	A	147	TRP	0	0.000	0.007	31.673	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.021	0.014	33.724	0.000	0.000	0.000	0.000	0.000	0.000
149	A	149	ASN	0	-0.008	-0.010	28.918	0.002	0.002	0.000	0.000	0.000	0.000
150	A	150	TRP	0	-0.003	-0.004	28.402	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	151	PHE	0	-0.001	0.002	29.772	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	152	LYS	1	0.856	0.942	28.161	0.042	0.042	0.000	0.000	0.000	0.000
153	A	153	ILE	0	-0.049	-0.024	32.815	0.002	0.002	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.928	-0.970	35.952	-0.024	-0.024	0.000	0.000	0.000	0.000
155	A	155	GLY	0	-0.036	-0.025	38.574	0.001	0.001	0.000	0.000	0.000	0.000
156	A	156	TRP	0	0.021	0.008	38.940	0.000	0.000	0.000	0.000	0.000	0.000
157	A	157	PRO	0	0.000	-0.019	44.565	0.001	0.001	0.000	0.000	0.000	0.000
158	A	158	LEU	0	0.016	0.032	40.809	0.000	0.000	0.000	0.000	0.000	0.000
159	A	159	SER	0	-0.031	-0.010	44.942	0.000	0.000	0.000	0.000	0.000	0.000
160	A	160	PRO	0	0.101	0.057	42.643	0.000	0.000	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.014	-0.024	44.099	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	162	ASN	0	-0.011	-0.017	46.904	0.000	0.000	0.000	0.000	0.000	0.000
163	A	163	GLY	0	0.011	0.014	47.811	0.000	0.000	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.893	-0.932	48.791	-0.017	-0.017	0.000	0.000	0.000	0.000
165	A	165	PHE	0	-0.012	0.001	49.566	0.000	0.000	0.000	0.000	0.000	0.000
166	A	166	PRO	0	0.041	0.016	45.444	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	167	ALA	0	-0.044	-0.013	42.155	0.000	0.000	0.000	0.000	0.000	0.000
168	A	168	ASN	0	-0.026	-0.003	41.513	0.000	0.000	0.000	0.000	0.000	0.000
169	A	169	TYR	0	0.036	-0.027	36.747	0.000	0.000	0.000	0.000	0.000	0.000
170	A	170	VAL	0	0.052	0.043	33.504	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	GLY	0	0.010	0.005	34.721	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	172	TRP	0	0.053	0.022	30.361	0.002	0.002	0.000	0.000	0.000	0.000
173	A	173	ALA	0	-0.042	-0.019	33.551	0.001	0.001	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.024	0.023	35.361	0.002	0.002	0.000	0.000	0.000	0.000
175	A	175	ASN	0	-0.031	-0.018	37.397	0.002	0.002	0.000	0.000	0.000	0.000
176	A	176	ARG	1	0.851	0.907	38.028	0.022	0.022	0.000	0.000	0.000	0.000
177	A	177	ALA	0	-0.055	-0.025	39.871	0.000	0.000	0.000	0.000	0.000	0.000
178	A	178	LEU	0	-0.016	-0.002	34.254	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	179	PRO	0	-0.026	0.012	34.690	0.000	0.000	0.000	0.000	0.000	0.000
180	A	180	GLU	-1	-0.749	-0.871	30.272	-0.042	-0.042	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.000	-0.005	27.313	0.002	0.002	0.000	0.000	0.000	0.000
182	A	182	ASN	0	-0.086	-0.048	27.496	0.002	0.002	0.000	0.000	0.000	0.000
183	A	183	HIS	0	-0.020	-0.026	22.616	0.001	0.001	0.000	0.000	0.000	0.000
184	A	184	ASP	-1	-0.844	-0.901	21.931	-0.040	-0.040	0.000	0.000	0.000	0.000
185	A	185	ASN	0	-0.104	-0.056	22.341	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	186	PRO	0	0.019	-0.005	20.323	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	187	GLU	-1	-0.836	-0.901	21.752	-0.060	-0.060	0.000	0.000	0.000	0.000
188	A	188	VAL	0	-0.018	0.001	24.307	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	189	ARG	1	0.822	0.918	14.726	0.076	0.076	0.000	0.000	0.000	0.000
190	A	190	GLU	-1	-0.819	-0.899	18.795	-0.135	-0.135	0.000	0.000	0.000	0.000
191	A	191	TYR	0	0.043	0.025	21.390	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	192	ILE	0	-0.012	-0.013	21.324	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	193	MET	0	-0.039	-0.007	16.084	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	194	GLU	-1	-0.941	-0.971	20.126	-0.096	-0.096	0.000	0.000	0.000	0.000
195	A	195	ILE	0	-0.028	-0.010	22.626	0.001	0.001	0.000	0.000	0.000	0.000
196	A	196	ALA	0	0.011	-0.002	19.681	0.001	0.001	0.000	0.000	0.000	0.000
197	A	197	GLU	-1	-0.794	-0.903	18.035	-0.159	-0.159	0.000	0.000	0.000	0.000
198	A	198	TYR	0	-0.102	-0.041	20.561	0.002	0.002	0.000	0.000	0.000	0.000
199	A	199	TRP	0	0.007	-0.013	24.353	0.004	0.004	0.000	0.000	0.000	0.000
200	A	200	LEU	0	-0.025	0.004	18.167	0.003	0.003	0.000	0.000	0.000	0.000
201	A	201	LYS	1	0.827	0.908	20.519	0.131	0.131	0.000	0.000	0.000	0.000
202	A	202	PHE	0	-0.066	-0.024	23.694	0.008	0.008	0.000	0.000	0.000	0.000
203	A	203	GLY	0	-0.001	0.006	24.840	0.007	0.007	0.000	0.000	0.000	0.000
204	A	204	ILE	0	-0.058	-0.028	22.696	0.004	0.004	0.000	0.000	0.000	0.000
205	A	205	ASP	-1	-0.761	-0.856	21.695	-0.094	-0.094	0.000	0.000	0.000	0.000
206	A	206	GLY	0	0.037	0.007	19.646	-0.014	-0.014	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.083	-0.032	19.419	0.019	0.019	0.000	0.000	0.000	0.000
208	A	208	ARG	1	0.796	0.887	20.148	0.058	0.058	0.000	0.000	0.000	0.000
209	A	209	LEU	0	-0.018	-0.008	18.090	0.003	0.003	0.000	0.000	0.000	0.000
210	A	210	ASP	-1	-0.782	-0.915	22.660	-0.055	-0.055	0.000	0.000	0.000	0.000
211	A	211	VAL	0	-0.009	-0.003	25.132	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	212	PRO	0	-0.011	0.010	20.172	0.002	0.002	0.000	0.000	0.000	0.000
213	A	213	PHE	0	0.004	-0.003	21.454	0.001	0.001	0.000	0.000	0.000	0.000
214	A	214	GLU	-1	-0.823	-0.917	22.477	-0.034	-0.034	0.000	0.000	0.000	0.000
215	A	215	ILE	0	-0.031	0.007	20.853	0.004	0.004	0.000	0.000	0.000	0.000
216	A	216	LYS	1	0.762	0.874	20.514	0.036	0.036	0.000	0.000	0.000	0.000
217	A	217	THR	0	-0.024	-0.025	18.722	0.006	0.006	0.000	0.000	0.000	0.000
218	A	218	PRO	0	-0.024	-0.016	16.297	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	219	GLY	0	0.015	-0.010	12.950	-0.006	-0.006	0.000	0.000	0.000	0.000
220	A	220	PHE	0	0.017	0.015	13.683	-0.019	-0.019	0.000	0.000	0.000	0.000
221	A	221	TRP	0	0.064	0.014	14.857	-0.020	-0.020	0.000	0.000	0.000	0.000
222	A	222	GLN	0	-0.008	0.010	9.510	-0.060	-0.060	0.000	0.000	0.000	0.000
223	A	223	GLU	-1	-0.774	-0.862	11.122	-0.180	-0.180	0.000	0.000	0.000	0.000
224	A	224	PHE	0	-0.004	-0.027	12.552	-0.025	-0.025	0.000	0.000	0.000	0.000
225	A	225	ARG	1	0.822	0.922	7.741	0.514	0.514	0.000	0.000	0.000	0.000
226	A	226	ASP	-1	-0.900	-0.953	7.971	-0.275	-0.275	0.000	0.000	0.000	0.000
227	A	227	ARG	1	0.739	0.830	10.397	0.127	0.127	0.000	0.000	0.000	0.000
228	A	228	THR	0	-0.022	-0.012	13.700	0.018	0.018	0.000	0.000	0.000	0.000
229	A	229	LYS	1	0.758	0.859	10.365	0.334	0.334	0.000	0.000	0.000	0.000
230	A	230	ALA	0	-0.022	-0.008	11.703	0.001	0.001	0.000	0.000	0.000	0.000
231	A	231	ILE	0	-0.053	-0.013	12.962	0.028	0.028	0.000	0.000	0.000	0.000
232	A	232	ASN	0	-0.009	-0.018	16.065	0.019	0.019	0.000	0.000	0.000	0.000
233	A	233	PRO	0	0.036	0.030	12.218	-0.010	-0.010	0.000	0.000	0.000	0.000
234	A	234	GLU	-1	-0.826	-0.939	13.283	-0.177	-0.177	0.000	0.000	0.000	0.000
235	A	235	ALA	0	-0.021	0.007	15.829	0.018	0.018	0.000	0.000	0.000	0.000
236	A	236	TYR	0	-0.046	-0.040	15.603	-0.024	-0.024	0.000	0.000	0.000	0.000
237	A	237	ILE	0	-0.007	-0.002	14.042	0.018	0.018	0.000	0.000	0.000	0.000
238	A	238	VAL	0	0.030	0.005	16.464	-0.012	-0.012	0.000	0.000	0.000	0.000
239	A	239	GLY	0	0.041	0.014	18.807	0.011	0.011	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.759	-0.867	20.281	-0.065	-0.065	0.000	0.000	0.000	0.000
241	A	241	VAL	0	-0.027	-0.025	20.412	0.005	0.005	0.000	0.000	0.000	0.000
242	A	242	TRP	0	0.035	0.037	23.581	-0.004	-0.004	0.000	0.000	0.000	0.000
243	A	243	GLY	0	-0.002	-0.015	24.606	0.006	0.006	0.000	0.000	0.000	0.000
244	A	244	ASP	-1	-0.841	-0.894	20.310	-0.080	-0.080	0.000	0.000	0.000	0.000
245	A	245	SER	0	0.055	0.012	18.524	0.004	0.004	0.000	0.000	0.000	0.000
246	A	246	ARG	1	0.851	0.903	15.978	0.059	0.059	0.000	0.000	0.000	0.000
247	A	247	GLN	0	-0.076	-0.022	14.750	-0.010	-0.010	0.000	0.000	0.000	0.000
248	A	248	TRP	0	0.023	0.015	14.186	0.012	0.012	0.000	0.000	0.000	0.000
249	A	249	LEU	0	-0.010	0.005	12.745	-0.023	-0.023	0.000	0.000	0.000	0.000
250	A	250	ASP	-1	-0.787	-0.861	8.682	-0.163	-0.163	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.005	-0.004	7.207	-0.160	-0.160	0.000	0.000	0.000	0.000
252	A	252	THR	0	-0.092	-0.074	5.198	-0.072	-0.072	0.000	0.000	0.000	0.000
253	A	253	GLN	0	-0.052	-0.045	7.458	0.055	0.055	0.000	0.000	0.000	0.000
254	A	254	PHE	0	0.012	0.002	11.226	-0.034	-0.034	0.000	0.000	0.000	0.000
255	A	255	ASP	-1	-0.747	-0.861	12.074	-0.395	-0.395	0.000	0.000	0.000	0.000
256	A	256	GLY	0	0.025	0.024	13.713	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	VAL	0	-0.032	-0.016	16.685	0.004	0.004	0.000	0.000	0.000	0.000
258	A	258	MET	0	-0.026	0.005	19.976	0.001	0.001	0.000	0.000	0.000	0.000
259	A	259	ASN	0	-0.022	-0.003	22.733	0.004	0.004	0.000	0.000	0.000	0.000
260	A	260	TYR	0	-0.001	-0.061	24.190	0.009	0.009	0.000	0.000	0.000	0.000
261	A	261	LEU	0	-0.042	-0.016	23.061	0.006	0.006	0.000	0.000	0.000	0.000
262	A	262	PHE	0	0.031	0.031	26.033	0.004	0.004	0.000	0.000	0.000	0.000
263	A	263	ALA	0	0.002	0.017	27.552	0.006	0.006	0.000	0.000	0.000	0.000
264	A	264	GLY	0	0.001	0.004	30.331	0.004	0.004	0.000	0.000	0.000	0.000
265	A	265	PRO	0	0.050	0.011	29.943	0.004	0.004	0.000	0.000	0.000	0.000
266	A	266	THR	0	0.018	0.008	30.758	0.004	0.004	0.000	0.000	0.000	0.000
267	A	267	ILE	0	-0.009	0.005	33.493	0.003	0.003	0.000	0.000	0.000	0.000
268	A	268	ALA	0	0.025	0.012	35.792	0.002	0.002	0.000	0.000	0.000	0.000
269	A	269	PHE	0	-0.022	-0.004	36.127	0.002	0.002	0.000	0.000	0.000	0.000
270	A	270	ALA	0	0.008	0.006	37.215	0.002	0.002	0.000	0.000	0.000	0.000
271	A	271	ALA	0	0.013	0.005	39.001	0.001	0.001	0.000	0.000	0.000	0.000
272	A	272	GLY	0	0.018	0.018	40.280	0.002	0.002	0.000	0.000	0.000	0.000
273	A	273	ASP	-1	-0.879	-0.933	41.904	-0.014	-0.014	0.000	0.000	0.000	0.000
274	A	274	ARG	1	0.768	0.861	44.454	0.015	0.015	0.000	0.000	0.000	0.000
275	A	275	VAL	0	-0.040	-0.008	39.875	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	276	VAL	0	0.012	0.000	42.878	0.001	0.001	0.000	0.000	0.000	0.000
277	A	277	LEU	0	-0.023	-0.010	41.632	0.001	0.001	0.000	0.000	0.000	0.000
278	A	278	GLU	-1	-0.931	-0.964	43.140	-0.019	-0.019	0.000	0.000	0.000	0.000
279	A	279	GLN	0	-0.050	-0.039	42.189	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	280	VAL	0	-0.034	0.004	37.476	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	281	GLN	0	0.038	0.019	34.710	0.003	0.003	0.000	0.000	0.000	0.000
282	A	282	SER	0	0.016	0.001	34.807	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	283	ARG	1	0.729	0.841	31.690	0.043	0.043	0.000	0.000	0.000	0.000
284	A	284	ASP	-1	-0.852	-0.901	30.496	-0.045	-0.045	0.000	0.000	0.000	0.000
285	A	285	TYR	0	-0.010	-0.043	29.908	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	286	GLN	0	0.048	0.035	31.619	0.004	0.004	0.000	0.000	0.000	0.000
287	A	287	PRO	0	-0.039	0.001	34.319	0.000	0.000	0.000	0.000	0.000	0.000
288	A	288	TYR	0	-0.034	-0.027	36.110	0.003	0.003	0.000	0.000	0.000	0.000
289	A	289	PRO	0	-0.009	-0.014	37.186	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	290	PRO	0	-0.009	-0.018	38.961	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	291	LEU	0	-0.016	0.014	35.000	0.000	0.000	0.000	0.000	0.000	0.000
292	A	292	PHE	0	-0.039	-0.018	39.386	0.001	0.001	0.000	0.000	0.000	0.000
293	A	293	ALA	0	0.020	0.010	38.077	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	294	ALA	0	-0.003	-0.001	36.472	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	295	GLU	-1	-0.854	-0.921	35.281	-0.016	-0.016	0.000	0.000	0.000	0.000
296	A	296	TYR	0	-0.015	-0.007	31.695	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	297	ALA	0	0.027	0.015	31.993	-0.003	-0.003	0.000	0.000	0.000	0.000
298	A	298	THR	0	-0.032	-0.028	30.558	-0.003	-0.003	0.000	0.000	0.000	0.000
299	A	299	LYS	1	0.814	0.894	29.072	0.030	0.030	0.000	0.000	0.000	0.000
300	A	300	ILE	0	0.041	0.019	27.535	-0.006	-0.006	0.000	0.000	0.000	0.000
301	A	301	GLN	0	-0.012	-0.011	26.122	-0.005	-0.005	0.000	0.000	0.000	0.000
302	A	302	GLU	-1	-0.874	-0.916	24.683	-0.042	-0.042	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.005	-0.006	23.368	-0.008	-0.008	0.000	0.000	0.000	0.000
304	A	304	LEU	0	-0.011	-0.006	21.736	-0.013	-0.013	0.000	0.000	0.000	0.000
305	A	305	GLN	0	-0.067	-0.031	20.260	-0.009	-0.009	0.000	0.000	0.000	0.000
306	A	306	LEU	0	-0.027	0.010	19.812	0.000	0.000	0.000	0.000	0.000	0.000
307	A	307	TYR	0	0.012	-0.014	15.693	-0.007	-0.007	0.000	0.000	0.000	0.000
308	A	308	PRO	0	0.016	0.010	11.198	0.022	0.022	0.000	0.000	0.000	0.000
309	A	309	TRP	0	0.043	0.012	13.461	0.000	0.000	0.000	0.000	0.000	0.000
310	A	310	GLU	-1	-0.816	-0.899	10.086	-0.231	-0.231	0.000	0.000	0.000	0.000
311	A	311	ILE	0	0.017	0.018	10.995	0.009	0.009	0.000	0.000	0.000	0.000
312	A	312	GLN	0	-0.055	-0.032	14.134	0.035	0.035	0.000	0.000	0.000	0.000
313	A	313	LEU	0	-0.002	-0.003	16.294	0.022	0.022	0.000	0.000	0.000	0.000
314	A	314	THR	0	-0.015	-0.026	15.176	0.005	0.005	0.000	0.000	0.000	0.000
315	A	315	GLN	0	0.010	0.037	17.656	-0.015	-0.015	0.000	0.000	0.000	0.000
316	A	316	LEU	0	-0.001	0.009	19.633	0.010	0.010	0.000	0.000	0.000	0.000
317	A	317	ASN	0	0.000	0.010	22.787	0.004	0.004	0.000	0.000	0.000	0.000
318	A	318	LEU	0	0.019	0.004	25.527	0.002	0.002	0.000	0.000	0.000	0.000
319	A	319	LEU	0	0.005	-0.012	28.940	0.002	0.002	0.000	0.000	0.000	0.000
320	A	320	ALA	0	-0.010	0.003	32.492	0.003	0.003	0.000	0.000	0.000	0.000
321	A	321	SER	0	0.034	0.009	29.726	-0.004	-0.004	0.000	0.000	0.000	0.000
322	A	322	HIS	0	0.011	0.005	29.406	0.004	0.004	0.000	0.000	0.000	0.000
323	A	323	ASP	-1	-0.844	-0.893	32.750	-0.038	-0.038	0.000	0.000	0.000	0.000
324	A	324	THR	0	0.018	0.002	33.175	0.001	0.001	0.000	0.000	0.000	0.000
325	A	325	ALA	0	-0.021	0.004	36.030	0.000	0.000	0.000	0.000	0.000	0.000
326	A	326	ARG	1	0.766	0.887	37.545	0.028	0.028	0.000	0.000	0.000	0.000
327	A	327	LEU	0	-0.005	-0.002	36.121	0.001	0.001	0.000	0.000	0.000	0.000
328	A	328	MET	0	-0.018	-0.002	38.754	0.002	0.002	0.000	0.000	0.000	0.000
329	A	329	THR	0	-0.030	-0.015	42.130	0.001	0.001	0.000	0.000	0.000	0.000
330	A	330	ILE	0	-0.001	-0.001	37.735	0.001	0.001	0.000	0.000	0.000	0.000
331	A	331	ALA	0	0.014	0.013	41.173	0.001	0.001	0.000	0.000	0.000	0.000
332	A	332	GLY	0	0.023	-0.001	42.865	0.001	0.001	0.000	0.000	0.000	0.000
333	A	333	GLY	0	-0.034	-0.013	45.532	0.001	0.001	0.000	0.000	0.000	0.000
334	A	334	ASP	-1	-0.817	-0.883	45.397	-0.015	-0.015	0.000	0.000	0.000	0.000
335	A	335	ILE	0	0.040	0.012	44.379	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	336	ALA	0	0.049	0.036	43.547	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	337	SER	0	-0.025	-0.041	41.608	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	338	VAL	0	-0.025	0.011	39.670	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	339	GLU	-1	-0.830	-0.889	38.740	-0.018	-0.018	0.000	0.000	0.000	0.000
340	A	340	LEU	0	0.003	0.001	38.501	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	341	SER	0	-0.017	-0.029	35.668	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	342	THR	0	-0.031	-0.034	34.225	-0.003	-0.003	0.000	0.000	0.000	0.000
343	A	343	LEU	0	-0.034	-0.003	34.001	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	344	LEU	0	0.006	0.021	32.403	0.000	0.000	0.000	0.000	0.000	0.000
345	A	345	LEU	0	-0.034	-0.009	28.574	-0.003	-0.003	0.000	0.000	0.000	0.000
346	A	346	LEU	0	-0.020	-0.021	29.107	-0.004	-0.004	0.000	0.000	0.000	0.000
347	A	347	THR	0	-0.027	-0.027	30.042	0.002	0.002	0.000	0.000	0.000	0.000
348	A	348	PHE	0	0.049	0.044	24.211	0.003	0.003	0.000	0.000	0.000	0.000
349	A	349	PRO	0	0.015	0.018	21.718	0.001	0.001	0.000	0.000	0.000	0.000
350	A	350	GLY	0	0.034	0.027	20.715	-0.006	-0.006	0.000	0.000	0.000	0.000
351	A	351	ALA	0	0.023	0.016	21.601	0.012	0.012	0.000	0.000	0.000	0.000
352	A	352	PRO	0	-0.057	-0.012	23.218	0.000	0.000	0.000	0.000	0.000	0.000
353	A	353	SER	0	0.035	0.015	26.846	-0.002	-0.002	0.000	0.000	0.000	0.000
354	A	354	ILE	0	-0.018	0.000	28.592	0.003	0.003	0.000	0.000	0.000	0.000
355	A	355	TYR	0	0.006	0.008	31.661	-0.004	-0.004	0.000	0.000	0.000	0.000
356	A	356	TYR	0	0.022	0.000	34.012	0.004	0.004	0.000	0.000	0.000	0.000
357	A	357	GLY	0	0.013	0.002	36.788	0.001	0.001	0.000	0.000	0.000	0.000
358	A	358	ASP	-1	-0.749	-0.883	37.087	-0.029	-0.029	0.000	0.000	0.000	0.000
359	A	359	GLU	-1	-0.739	-0.833	37.228	-0.030	-0.030	0.000	0.000	0.000	0.000
360	A	360	VAL	0	-0.048	-0.019	39.055	0.002	0.002	0.000	0.000	0.000	0.000
361	A	361	GLY	0	0.003	0.007	41.964	0.002	0.002	0.000	0.000	0.000	0.000
362	A	362	LEU	0	-0.015	0.001	42.801	0.001	0.001	0.000	0.000	0.000	0.000
363	A	363	PRO	0	0.020	0.007	42.720	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	364	GLY	0	0.015	-0.018	42.002	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	365	GLY	0	0.046	0.043	41.997	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	366	ILE	0	0.015	0.015	39.084	-0.002	-0.002	0.000	0.000	0.000	0.000
367	A	367	ASP	-1	-0.859	-0.931	40.402	-0.029	-0.029	0.000	0.000	0.000	0.000
368	A	368	PRO	0	-0.022	0.037	42.955	0.001	0.001	0.000	0.000	0.000	0.000
369	A	369	ASP	-1	-0.830	-0.957	43.899	-0.026	-0.026	0.000	0.000	0.000	0.000
370	A	370	SER	0	-0.064	-0.030	45.259	0.000	0.000	0.000	0.000	0.000	0.000
371	A	371	ARG	1	0.788	0.870	37.801	0.032	0.032	0.000	0.000	0.000	0.000
372	A	372	ARG	1	0.795	0.918	42.931	0.022	0.022	0.000	0.000	0.000	0.000
373	A	373	GLY	0	0.011	-0.019	43.643	0.002	0.002	0.000	0.000	0.000	0.000
374	A	374	PHE	0	-0.057	-0.028	42.767	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	375	PRO	0	0.042	0.052	40.115	0.001	0.001	0.000	0.000	0.000	0.000
376	A	376	LEU	0	0.010	0.003	42.783	0.000	0.000	0.000	0.000	0.000	0.000
377	A	377	GLU	-1	-0.806	-0.901	45.421	-0.022	-0.022	0.000	0.000	0.000	0.000
378	A	378	ALA	0	0.000	0.004	48.229	0.000	0.000	0.000	0.000	0.000	0.000
379	A	379	ASN	0	-0.071	-0.052	49.641	0.002	0.002	0.000	0.000	0.000	0.000
380	A	380	TRP	0	-0.007	-0.005	45.081	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	381	ASN	0	-0.047	-0.027	46.115	0.002	0.002	0.000	0.000	0.000	0.000
382	A	382	GLN	0	0.028	-0.011	45.719	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	383	GLU	-1	-0.852	-0.895	46.089	-0.014	-0.014	0.000	0.000	0.000	0.000
384	A	384	ILE	0	0.083	0.030	41.431	0.000	0.000	0.000	0.000	0.000	0.000
385	A	385	PHE	0	-0.016	0.025	40.883	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	386	ASN	0	-0.068	-0.055	41.177	0.000	0.000	0.000	0.000	0.000	0.000
387	A	387	THR	0	-0.017	-0.014	39.603	0.001	0.001	0.000	0.000	0.000	0.000
388	A	388	HIS	0	-0.012	-0.015	35.955	-0.002	-0.002	0.000	0.000	0.000	0.000
389	A	389	ARG	1	0.903	0.947	36.716	0.017	0.017	0.000	0.000	0.000	0.000
390	A	390	GLN	0	-0.041	-0.003	37.398	0.001	0.001	0.000	0.000	0.000	0.000
391	A	391	LEU	0	0.035	0.014	35.044	0.001	0.001	0.000	0.000	0.000	0.000
392	A	392	ILE	0	-0.005	0.010	32.010	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	393	THR	0	-0.034	-0.025	32.535	0.000	0.000	0.000	0.000	0.000	0.000
394	A	394	ILE	0	-0.012	0.008	33.732	0.002	0.002	0.000	0.000	0.000	0.000
395	A	395	ARG	1	0.824	0.900	24.929	0.048	0.048	0.000	0.000	0.000	0.000
396	A	396	GLN	0	-0.019	-0.024	26.838	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	397	THR	0	-0.094	-0.053	29.718	0.003	0.003	0.000	0.000	0.000	0.000
398	A	398	TYR	0	-0.028	-0.009	30.282	0.003	0.003	0.000	0.000	0.000	0.000
399	A	399	PRO	0	0.019	0.003	24.844	-0.004	-0.004	0.000	0.000	0.000	0.000
400	A	400	ALA	0	0.014	0.011	25.089	-0.006	-0.006	0.000	0.000	0.000	0.000
401	A	401	LEU	0	-0.017	-0.012	26.220	-0.004	-0.004	0.000	0.000	0.000	0.000
402	A	402	ARG	1	0.756	0.890	23.690	0.020	0.020	0.000	0.000	0.000	0.000
403	A	403	THR	0	0.035	-0.013	19.709	-0.009	-0.009	0.000	0.000	0.000	0.000
404	A	404	GLY	0	0.022	0.022	21.189	0.007	0.007	0.000	0.000	0.000	0.000
405	A	405	ASP	-1	-0.853	-0.913	22.951	-0.023	-0.023	0.000	0.000	0.000	0.000
406	A	406	TYR	0	-0.045	-0.007	23.894	-0.001	-0.001	0.000	0.000	0.000	0.000
407	A	407	GLN	0	0.011	0.019	26.199	0.000	0.000	0.000	0.000	0.000	0.000
408	A	408	VAL	0	-0.012	-0.014	28.723	0.001	0.001	0.000	0.000	0.000	0.000
409	A	409	LEU	0	0.006	0.007	31.897	0.002	0.002	0.000	0.000	0.000	0.000
410	A	410	TYR	0	-0.031	-0.033	35.077	0.001	0.001	0.000	0.000	0.000	0.000
411	A	411	ALA	0	0.027	0.007	36.199	-0.002	-0.002	0.000	0.000	0.000	0.000
412	A	412	GLN	0	-0.009	0.016	38.370	0.001	0.001	0.000	0.000	0.000	0.000
413	A	413	GLY	0	0.015	0.009	41.987	0.000	0.000	0.000	0.000	0.000	0.000
414	A	414	GLN	0	0.004	-0.019	41.596	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	415	LEU	0	0.005	0.014	41.525	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	416	TYR	0	-0.020	-0.034	31.435	0.001	0.001	0.000	0.000	0.000	0.000
417	A	417	LEU	0	0.021	0.001	36.744	0.000	0.000	0.000	0.000	0.000	0.000
418	A	418	PHE	0	0.000	0.007	30.450	0.000	0.000	0.000	0.000	0.000	0.000
419	A	419	ALA	0	0.054	0.033	31.175	0.001	0.001	0.000	0.000	0.000	0.000
420	A	420	ARG	1	0.733	0.829	24.390	0.027	0.027	0.000	0.000	0.000	0.000
421	A	421	THR	0	0.029	0.018	26.320	0.002	0.002	0.000	0.000	0.000	0.000
422	A	422	LEU	0	-0.001	-0.011	21.709	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	423	GLY	0	-0.032	-0.009	24.722	0.002	0.002	0.000	0.000	0.000	0.000
424	A	424	THR	0	0.020	0.000	26.093	0.001	0.001	0.000	0.000	0.000	0.000
425	A	425	GLU	-1	-0.874	-0.921	28.578	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	426	GLU	-1	-0.739	-0.857	29.227	0.014	0.014	0.000	0.000	0.000	0.000
427	A	427	LEU	0	-0.030	-0.012	31.026	0.000	0.000	0.000	0.000	0.000	0.000
428	A	428	ILE	0	0.019	0.013	32.693	-0.001	-0.001	0.000	0.000	0.000	0.000
429	A	429	ILE	0	-0.028	-0.008	32.190	0.000	0.000	0.000	0.000	0.000	0.000
430	A	430	ALA	0	-0.015	-0.006	35.478	0.000	0.000	0.000	0.000	0.000	0.000
431	A	431	ILE	0	0.038	0.005	36.581	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	432	ASN	0	-0.048	-0.030	39.686	0.000	0.000	0.000	0.000	0.000	0.000
433	A	433	ALA	0	0.082	0.046	40.765	0.000	0.000	0.000	0.000	0.000	0.000
434	A	434	GLY	0	0.028	0.015	42.852	0.000	0.000	0.000	0.000	0.000	0.000
435	A	435	THR	0	-0.016	-0.018	46.365	0.000	0.000	0.000	0.000	0.000	0.000
436	A	436	SER	0	-0.027	-0.015	49.529	0.001	0.001	0.000	0.000	0.000	0.000
437	A	437	SER	0	0.012	0.008	49.306	0.000	0.000	0.000	0.000	0.000	0.000
438	A	438	ALA	0	-0.036	-0.001	46.561	0.000	0.000	0.000	0.000	0.000	0.000
439	A	439	THR	0	-0.014	-0.025	47.056	0.000	0.000	0.000	0.000	0.000	0.000
440	A	440	ALA	0	0.002	0.010	43.248	0.000	0.000	0.000	0.000	0.000	0.000
441	A	441	ASN	0	-0.027	-0.017	45.075	0.001	0.001	0.000	0.000	0.000	0.000
442	A	442	VAL	0	-0.042	-0.029	38.580	-0.001	-0.001	0.000	0.000	0.000	0.000
443	A	443	ASP	-1	-0.891	-0.939	38.979	0.011	0.011	0.000	0.000	0.000	0.000
444	A	444	VAL	0	-0.007	-0.024	36.833	-0.001	-0.001	0.000	0.000	0.000	0.000
445	A	445	ALA	0	0.044	0.019	36.517	0.001	0.001	0.000	0.000	0.000	0.000
446	A	446	SER	0	-0.060	-0.025	31.280	0.003	0.003	0.000	0.000	0.000	0.000
447	A	447	LEU	0	-0.091	-0.030	31.531	0.001	0.001	0.000	0.000	0.000	0.000
448	A	448	HIS	0	-0.076	-0.045	29.752	0.006	0.006	0.000	0.000	0.000	0.000
449	A	449	THR	0	-0.090	-0.063	33.914	0.001	0.001	0.000	0.000	0.000	0.000
450	A	450	GLN	0	0.059	0.028	36.463	-0.003	-0.003	0.000	0.000	0.000	0.000
451	A	451	PRO	0	-0.050	-0.004	35.506	0.000	0.000	0.000	0.000	0.000	0.000
452	A	452	ASN	0	0.039	0.004	38.419	0.000	0.000	0.000	0.000	0.000	0.000
453	A	453	LYS	1	0.905	0.958	40.912	-0.005	-0.005	0.000	0.000	0.000	0.000
454	A	454	LEU	0	0.043	0.015	40.622	-0.001	-0.001	0.000	0.000	0.000	0.000
455	A	455	LEU	0	-0.051	-0.011	36.278	0.000	0.000	0.000	0.000	0.000	0.000
456	A	456	TYR	0	0.007	-0.018	38.860	-0.001	-0.001	0.000	0.000	0.000	0.000
457	A	457	GLY	0	0.035	0.009	40.780	0.001	0.001	0.000	0.000	0.000	0.000
458	A	458	THR	0	-0.109	-0.048	43.005	0.000	0.000	0.000	0.000	0.000	0.000
459	A	459	ALA	0	0.016	0.016	44.155	0.000	0.000	0.000	0.000	0.000	0.000
460	A	460	GLU	-1	-0.870	-0.951	46.123	-0.001	-0.001	0.000	0.000	0.000	0.000
461	A	461	ALA	0	-0.020	-0.001	47.044	0.000	0.000	0.000	0.000	0.000	0.000
462	A	462	GLU	-1	-0.900	-0.942	44.936	0.000	0.000	0.000	0.000	0.000	0.000
463	A	463	TRP	0	-0.033	-0.020	45.975	0.002	0.002	0.000	0.000	0.000	0.000
464	A	464	ASN	0	0.066	0.023	41.709	-0.001	-0.001	0.000	0.000	0.000	0.000
465	A	465	GLY	0	-0.026	-0.018	45.500	0.000	0.000	0.000	0.000	0.000	0.000
466	A	466	GLU	-1	-0.938	-0.964	44.831	0.015	0.015	0.000	0.000	0.000	0.000
467	A	467	GLU	-1	-0.858	-0.932	41.008	0.017	0.017	0.000	0.000	0.000	0.000
468	A	468	GLY	0	-0.063	-0.013	40.908	0.002	0.002	0.000	0.000	0.000	0.000
469	A	469	THR	0	-0.084	-0.063	40.091	0.001	0.001	0.000	0.000	0.000	0.000
470	A	470	GLN	0	-0.004	0.019	36.989	-0.001	-0.001	0.000	0.000	0.000	0.000
471	A	471	GLN	0	-0.014	-0.011	40.599	0.000	0.000	0.000	0.000	0.000	0.000
472	A	472	LEU	0	0.007	0.003	39.752	0.000	0.000	0.000	0.000	0.000	0.000
473	A	473	SER	0	-0.076	-0.032	43.415	0.000	0.000	0.000	0.000	0.000	0.000
474	A	474	LEU	0	0.019	0.011	41.196	0.000	0.000	0.000	0.000	0.000	0.000
475	A	475	THR	0	-0.039	-0.011	45.267	-0.001	-0.001	0.000	0.000	0.000	0.000
476	A	476	LEU	0	0.009	0.009	41.691	0.000	0.000	0.000	0.000	0.000	0.000
477	A	477	PRO	0	0.051	0.016	46.305	0.000	0.000	0.000	0.000	0.000	0.000
478	A	478	ALA	0	-0.022	-0.003	47.117	-0.001	-0.001	0.000	0.000	0.000	0.000
479	A	479	ARG	1	0.733	0.862	42.494	0.015	0.015	0.000	0.000	0.000	0.000
480	A	480	SER	0	0.051	0.020	44.262	0.000	0.000	0.000	0.000	0.000	0.000
481	A	481	GLY	0	0.026	-0.007	40.381	0.000	0.000	0.000	0.000	0.000	0.000
482	A	482	CYS	0	-0.058	-0.014	39.685	0.000	0.000	0.000	0.000	0.000	0.000
483	A	483	ILE	0	-0.004	0.007	34.857	-0.001	-0.001	0.000	0.000	0.000	0.000
484	A	484	LEU	0	-0.007	0.007	37.292	0.001	0.001	0.000	0.000	0.000	0.000
485	A	485	GLY	0	0.090	0.018	36.340	0.000	0.000	0.000	0.000	0.000	0.000
486	A	486	THR	0	-0.084	-0.049	36.688	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:1:MET)