FMO DATABASE

FMODB ID: 6GYGZ

Calculation Name: 1WW8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1WW8

Chain ID: A

ChEMBL ID:

UniProt ID: O59029

Base Structure: X-ray

Registration Date: 2023-09-27

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	433
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7556685.209278
FMO2-HF: Nuclear repulsion	7392960.726521
FMO2-HF: Total energy	-163724.482757
FMO2-MP2: Total energy	-164210.12555

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.
-37.97	-47.977	36.768	-13.943	-12.819	0.03

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 : 0.065 / q_NPA : 0.072

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	ARG	1	1.001	0.997	3.833	-1.682	0.048	-0.008	-0.760	-0.962	0.001
4	A	4	GLU	-1	-0.821	-0.919	2.478	-21.057	-18.063	6.854	-4.251	-5.597	-0.059
5	A	5	LYS	1	0.915	0.909	2.135	-16.473	-31.204	29.922	-8.932	-6.260	0.088
6	A	6	ALA	0	-0.009	0.007	5.682	0.614	0.614	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.037	-0.019	8.249	0.242	0.242	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.961	-0.981	8.222	-1.521	-1.521	0.000	0.000	0.000	0.000
9	A	9	PHE	0	-0.001	0.006	9.754	0.225	0.225	0.000	0.000	0.000	0.000
10	A	10	HIS	0	-0.017	-0.003	11.641	0.220	0.220	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.869	0.914	13.419	0.704	0.704	0.000	0.000	0.000	0.000
12	A	12	ASN	0	0.008	0.010	13.514	0.044	0.044	0.000	0.000	0.000	0.000
13	A	13	ASN	0	-0.027	0.006	15.625	-0.006	-0.006	0.000	0.000	0.000	0.000
14	A	14	PHE	0	-0.011	0.013	18.538	0.021	0.021	0.000	0.000	0.000	0.000
15	A	15	PRO	0	0.031	0.032	22.013	0.022	0.022	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.053	0.009	22.019	0.009	0.009	0.000	0.000	0.000	0.000
17	A	17	ASN	0	-0.054	-0.037	17.980	-0.121	-0.121	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.046	0.047	17.891	0.035	0.035	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.746	0.840	15.775	-0.038	-0.038	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.025	0.001	19.631	0.024	0.024	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.821	-0.883	23.459	-0.104	-0.104	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.022	-0.017	26.420	0.017	0.017	0.000	0.000	0.000	0.000
23	A	23	ILE	0	0.005	0.010	29.767	-0.010	-0.010	0.000	0.000	0.000	0.000
24	A	24	PRO	0	0.019	0.004	32.582	0.008	0.008	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.862	0.929	34.752	-0.015	-0.015	0.000	0.000	0.000	0.000
26	A	26	VAL	0	-0.008	-0.005	37.266	0.005	0.005	0.000	0.000	0.000	0.000
27	A	27	SER	0	-0.029	-0.033	39.125	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.025	-0.034	38.820	0.002	0.002	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.897	-0.933	39.345	-0.052	-0.052	0.000	0.000	0.000	0.000
30	A	30	SER	0	-0.064	-0.058	42.743	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.948	0.939	46.523	0.042	0.042	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.894	-0.930	48.811	-0.016	-0.016	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.723	-0.800	44.493	-0.024	-0.024	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.007	0.001	42.769	0.001	0.001	0.000	0.000	0.000	0.000
35	A	35	THR	0	-0.100	-0.057	46.281	0.001	0.001	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.022	-0.008	48.178	0.003	0.003	0.000	0.000	0.000	0.000
37	A	37	ALA	0	-0.002	0.000	43.441	0.002	0.002	0.000	0.000	0.000	0.000
38	A	38	TYR	0	-0.004	0.000	45.016	0.000	0.000	0.000	0.000	0.000	0.000
39	A	39	THR	0	-0.044	0.003	47.016	0.002	0.002	0.000	0.000	0.000	0.000
40	A	40	PRO	0	-0.007	-0.025	50.568	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.072	0.029	51.382	0.002	0.002	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.046	0.025	46.166	0.003	0.003	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.012	-0.002	49.272	0.002	0.002	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.822	-0.887	52.325	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	45	PRO	0	0.029	0.013	48.834	0.002	0.002	0.000	0.000	0.000	0.000
46	A	46	CYS	0	-0.036	-0.019	49.314	0.002	0.002	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.779	0.863	51.258	0.008	0.008	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.850	-0.905	52.868	0.010	0.010	0.000	0.000	0.000	0.000
49	A	49	ILE	0	-0.017	-0.006	47.663	0.002	0.002	0.000	0.000	0.000	0.000
50	A	50	ALA	0	-0.033	-0.012	51.897	0.001	0.001	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.813	0.904	54.689	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.827	-0.924	54.063	0.020	0.020	0.000	0.000	0.000	0.000
53	A	53	PRO	0	0.026	0.018	50.891	0.000	0.000	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.018	0.008	49.645	0.001	0.001	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.871	0.920	49.077	-0.013	-0.013	0.000	0.000	0.000	0.000
56	A	56	VAL	0	0.000	0.010	44.639	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	57	TYR	0	-0.064	-0.039	42.763	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.850	-0.884	44.881	0.029	0.029	0.000	0.000	0.000	0.000
59	A	59	TYR	0	-0.032	-0.023	46.309	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	60	THR	0	-0.018	-0.019	42.317	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	61	SER	0	0.011	-0.005	37.261	0.003	0.003	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.838	0.930	38.384	-0.024	-0.024	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.028	0.003	39.395	0.004	0.004	0.000	0.000	0.000	0.000
64	A	64	ASN	0	-0.044	-0.037	33.898	0.011	0.011	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.001	0.019	33.775	0.003	0.003	0.000	0.000	0.000	0.000
66	A	66	VAL	0	0.002	0.005	31.857	0.002	0.002	0.000	0.000	0.000	0.000
67	A	67	ALA	0	0.012	0.023	31.653	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	68	VAL	0	-0.006	-0.010	25.931	0.010	0.010	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.016	-0.005	28.671	-0.010	-0.010	0.000	0.000	0.000	0.000
70	A	70	SER	0	0.031	-0.009	26.776	0.011	0.011	0.000	0.000	0.000	0.000
71	A	71	ASP	-1	-0.702	-0.817	28.772	0.062	0.062	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.012	0.006	25.151	-0.009	-0.009	0.000	0.000	0.000	0.000
73	A	73	SER	0	-0.059	-0.067	25.324	0.008	0.008	0.000	0.000	0.000	0.000
74	A	74	ARG	1	0.808	0.882	23.949	-0.197	-0.197	0.000	0.000	0.000	0.000
75	A	75	ILE	0	0.017	0.040	19.173	0.008	0.008	0.000	0.000	0.000	0.000
76	A	76	LEU	0	0.006	-0.009	16.811	0.032	0.032	0.000	0.000	0.000	0.000
77	A	77	GLY	0	0.005	0.013	18.118	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.086	-0.042	14.863	0.023	0.023	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.005	0.017	18.914	-0.024	-0.024	0.000	0.000	0.000	0.000
80	A	80	ASN	0	-0.037	-0.026	22.773	-0.012	-0.012	0.000	0.000	0.000	0.000
81	A	81	ILE	0	-0.001	0.003	19.489	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	82	GLY	0	0.004	0.014	23.424	-0.023	-0.023	0.000	0.000	0.000	0.000
83	A	83	PRO	0	-0.008	-0.017	24.569	0.003	0.003	0.000	0.000	0.000	0.000
84	A	84	LEU	0	0.009	-0.017	23.619	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.020	0.008	19.860	-0.015	-0.015	0.000	0.000	0.000	0.000
86	A	86	GLY	0	0.062	0.021	19.695	0.021	0.021	0.000	0.000	0.000	0.000
87	A	87	LEU	0	0.005	0.007	21.727	0.015	0.015	0.000	0.000	0.000	0.000
88	A	88	PRO	0	0.024	0.010	17.043	0.006	0.006	0.000	0.000	0.000	0.000
89	A	89	VAL	0	0.017	0.022	17.861	0.019	0.019	0.000	0.000	0.000	0.000
90	A	90	MET	0	0.009	0.012	19.666	0.013	0.013	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.789	-0.908	19.487	-0.086	-0.086	0.000	0.000	0.000	0.000
92	A	92	GLY	0	-0.043	-0.016	19.197	0.003	0.003	0.000	0.000	0.000	0.000
93	A	93	LYS	1	0.824	0.894	19.918	-0.163	-0.163	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.016	0.007	23.190	0.004	0.004	0.000	0.000	0.000	0.000
95	A	95	LEU	0	-0.010	-0.012	19.261	0.001	0.001	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.041	-0.010	19.923	0.008	0.008	0.000	0.000	0.000	0.000
97	A	97	PHE	0	0.017	0.000	23.489	0.003	0.003	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.803	0.896	25.968	-0.049	-0.049	0.000	0.000	0.000	0.000
99	A	99	ARG	1	0.757	0.863	22.959	-0.167	-0.167	0.000	0.000	0.000	0.000
100	A	100	PHE	0	0.003	-0.013	22.058	0.007	0.007	0.000	0.000	0.000	0.000
101	A	101	GLY	0	0.085	0.048	27.615	0.001	0.001	0.000	0.000	0.000	0.000
102	A	102	GLY	0	0.026	0.020	29.871	-0.010	-0.010	0.000	0.000	0.000	0.000
103	A	103	VAL	0	-0.004	0.012	30.712	-0.013	-0.013	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.841	-0.892	30.097	0.031	0.031	0.000	0.000	0.000	0.000
105	A	105	ALA	0	-0.002	0.003	28.031	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	106	PHE	0	0.012	-0.006	28.161	-0.009	-0.009	0.000	0.000	0.000	0.000
107	A	107	PRO	0	-0.009	0.012	24.898	0.009	0.009	0.000	0.000	0.000	0.000
108	A	108	ILE	0	-0.032	-0.017	27.599	-0.014	-0.014	0.000	0.000	0.000	0.000
109	A	109	MET	0	-0.018	0.006	24.777	0.013	0.013	0.000	0.000	0.000	0.000
110	A	110	ILE	0	0.023	0.017	28.896	-0.012	-0.012	0.000	0.000	0.000	0.000
111	A	111	LYS	1	0.932	0.958	30.946	0.035	0.035	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.799	-0.895	32.337	0.015	0.015	0.000	0.000	0.000	0.000
113	A	113	GLN	0	-0.027	-0.021	28.453	0.007	0.007	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.801	-0.879	33.884	0.043	0.043	0.000	0.000	0.000	0.000
115	A	115	PRO	0	0.018	0.005	37.172	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	116	ASN	0	0.015	0.002	38.100	0.001	0.001	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.901	0.939	39.391	-0.017	-0.017	0.000	0.000	0.000	0.000
118	A	118	PHE	0	-0.003	0.002	32.182	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	119	ILE	0	0.016	0.011	37.492	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.758	-0.874	39.723	0.029	0.029	0.000	0.000	0.000	0.000
121	A	121	ILE	0	-0.050	-0.018	37.004	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	122	VAL	0	-0.012	-0.013	35.715	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.809	0.875	38.394	-0.033	-0.033	0.000	0.000	0.000	0.000
124	A	124	ALA	0	-0.038	-0.009	41.578	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	125	ILE	0	-0.036	-0.018	35.605	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	126	ALA	0	0.022	0.018	39.467	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	127	PRO	0	-0.009	-0.008	40.537	0.002	0.002	0.000	0.000	0.000	0.000
128	A	128	THR	0	-0.004	0.000	37.393	0.000	0.000	0.000	0.000	0.000	0.000
129	A	129	PHE	0	-0.031	-0.013	33.707	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	130	GLY	0	0.065	0.039	37.881	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	131	GLY	0	0.035	0.001	37.048	0.004	0.004	0.000	0.000	0.000	0.000
132	A	132	ILE	0	-0.047	-0.024	34.632	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	133	ASN	0	0.019	-0.008	27.898	0.012	0.012	0.000	0.000	0.000	0.000
134	A	134	LEU	0	-0.008	-0.007	30.370	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.755	-0.883	24.102	0.176	0.176	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.792	-0.898	22.137	0.183	0.183	0.000	0.000	0.000	0.000
137	A	137	ILE	0	-0.043	0.001	25.672	-0.008	-0.008	0.000	0.000	0.000	0.000
138	A	138	ALA	0	-0.016	-0.020	28.802	0.011	0.011	0.000	0.000	0.000	0.000
139	A	139	SER	0	0.017	-0.002	29.677	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	140	PRO	0	-0.003	-0.008	32.035	0.001	0.001	0.000	0.000	0.000	0.000
141	A	141	LYS	1	0.809	0.878	31.918	-0.073	-0.073	0.000	0.000	0.000	0.000
142	A	142	CYS	0	-0.008	0.015	31.790	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	143	PHE	0	0.018	0.016	33.896	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	144	TYR	0	-0.018	-0.023	36.896	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	145	ILE	0	-0.001	-0.013	34.654	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	146	LEU	0	-0.016	0.003	35.024	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	147	GLU	-1	-0.764	-0.877	37.350	0.079	0.079	0.000	0.000	0.000	0.000
148	A	148	ARG	1	0.743	0.842	40.908	-0.044	-0.044	0.000	0.000	0.000	0.000
149	A	149	LEU	0	-0.033	-0.021	37.257	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	150	ARG	1	0.678	0.810	39.721	-0.088	-0.088	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.881	-0.930	41.767	0.059	0.059	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.824	-0.863	44.206	0.036	0.036	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.029	-0.017	39.678	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	154	ASP	-1	-0.811	-0.899	44.214	0.035	0.035	0.000	0.000	0.000	0.000
155	A	155	ILE	0	-0.053	-0.014	39.337	0.000	0.000	0.000	0.000	0.000	0.000
156	A	156	PRO	0	-0.020	0.008	38.247	0.003	0.003	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.019	0.014	36.156	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	158	PHE	0	-0.001	0.006	30.517	0.005	0.005	0.000	0.000	0.000	0.000
159	A	159	HIS	0	-0.013	-0.007	28.159	-0.012	-0.012	0.000	0.000	0.000	0.000
160	A	160	ASP	-1	-0.730	-0.866	25.971	0.195	0.195	0.000	0.000	0.000	0.000
161	A	161	ASP	-1	-0.791	-0.883	25.062	0.196	0.196	0.000	0.000	0.000	0.000
162	A	162	GLN	0	-0.103	-0.051	27.526	0.006	0.006	0.000	0.000	0.000	0.000
163	A	163	GLN	0	0.102	0.029	31.113	0.006	0.006	0.000	0.000	0.000	0.000
164	A	164	GLY	0	0.030	0.028	29.343	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	165	THR	0	-0.025	-0.025	26.515	0.011	0.011	0.000	0.000	0.000	0.000
166	A	166	ALA	0	-0.018	0.003	28.490	0.005	0.005	0.000	0.000	0.000	0.000
167	A	167	ALA	0	0.017	0.016	31.734	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	168	VAL	0	-0.007	-0.003	26.911	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	169	VAL	0	-0.005	-0.006	28.841	0.007	0.007	0.000	0.000	0.000	0.000
170	A	170	LEU	0	-0.003	0.000	30.785	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	171	ALA	0	-0.009	-0.004	31.761	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	172	GLY	0	0.033	0.017	30.930	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	173	LEU	0	0.003	-0.006	31.868	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	174	LEU	0	-0.019	-0.013	34.691	-0.007	-0.007	0.000	0.000	0.000	0.000
175	A	175	ASN	0	-0.008	-0.014	33.692	-0.015	-0.015	0.000	0.000	0.000	0.000
176	A	176	ALA	0	0.019	0.008	33.666	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.028	-0.018	35.577	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	178	LYS	1	0.808	0.913	38.059	-0.152	-0.152	0.000	0.000	0.000	0.000
179	A	179	VAL	0	-0.047	0.006	35.848	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	180	VAL	0	-0.023	-0.017	37.764	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	181	GLY	0	0.007	0.022	40.498	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	182	LYS	1	0.763	0.876	40.356	-0.140	-0.140	0.000	0.000	0.000	0.000
183	A	183	LYS	1	0.845	0.890	42.909	-0.089	-0.089	0.000	0.000	0.000	0.000
184	A	184	ILE	0	0.060	0.017	40.010	0.001	0.001	0.000	0.000	0.000	0.000
185	A	185	SER	0	0.005	0.012	42.830	0.002	0.002	0.000	0.000	0.000	0.000
186	A	186	GLU	-1	-0.891	-0.932	45.204	0.088	0.088	0.000	0.000	0.000	0.000
187	A	187	ILE	0	0.011	0.023	39.492	0.000	0.000	0.000	0.000	0.000	0.000
188	A	188	THR	0	0.018	0.031	41.859	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	189	LEU	0	-0.047	-0.020	35.453	0.006	0.006	0.000	0.000	0.000	0.000
190	A	190	ALA	0	0.022	0.020	35.623	-0.005	-0.005	0.000	0.000	0.000	0.000
191	A	191	LEU	0	0.000	-0.009	32.989	0.009	0.009	0.000	0.000	0.000	0.000
192	A	192	PHE	0	-0.021	-0.016	30.502	-0.007	-0.007	0.000	0.000	0.000	0.000
193	A	193	GLY	0	0.053	0.016	30.540	0.015	0.015	0.000	0.000	0.000	0.000
194	A	194	ALA	0	-0.002	-0.007	32.052	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.008	0.013	31.048	-0.009	-0.009	0.000	0.000	0.000	0.000
196	A	196	ALA	0	-0.015	-0.026	29.224	0.002	0.002	0.000	0.000	0.000	0.000
197	A	197	ALA	0	0.074	0.043	27.731	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	198	GLY	0	0.021	0.033	29.856	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	199	PHE	0	0.015	0.002	32.090	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	200	ALA	0	0.019	0.015	32.672	-0.006	-0.006	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.014	-0.007	31.578	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	202	LEU	0	-0.001	0.008	34.221	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	203	ARG	1	0.758	0.870	37.514	-0.095	-0.095	0.000	0.000	0.000	0.000
204	A	204	ILE	0	0.016	0.009	35.813	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.021	-0.003	35.005	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	206	THR	0	-0.075	-0.052	38.808	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	207	GLU	-1	-0.949	-0.960	41.734	0.082	0.082	0.000	0.000	0.000	0.000
208	A	208	ALA	0	-0.052	-0.029	40.241	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	209	GLY	0	-0.042	-0.025	42.286	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	210	VAL	0	-0.046	-0.017	39.754	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	211	LYS	1	0.911	0.952	43.173	-0.091	-0.091	0.000	0.000	0.000	0.000
212	A	212	PRO	0	0.007	-0.007	43.613	0.004	0.004	0.000	0.000	0.000	0.000
213	A	213	GLU	-1	-0.834	-0.922	44.090	0.088	0.088	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.033	-0.022	43.960	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	215	VAL	0	-0.018	-0.008	38.882	0.006	0.006	0.000	0.000	0.000	0.000
216	A	216	ARG	1	0.842	0.895	39.814	-0.115	-0.115	0.000	0.000	0.000	0.000
217	A	217	VAL	0	0.014	0.001	36.702	0.008	0.008	0.000	0.000	0.000	0.000
218	A	218	VAL	0	-0.047	-0.019	34.579	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	219	GLU	-1	-0.794	-0.896	32.716	0.161	0.161	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.082	-0.052	30.679	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	221	VAL	0	0.071	0.033	35.023	-0.006	-0.006	0.000	0.000	0.000	0.000
222	A	222	ASN	0	0.000	-0.005	38.609	0.000	0.000	0.000	0.000	0.000	0.000
223	A	223	GLY	0	0.007	0.014	35.118	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	224	LYS	1	0.866	0.918	34.769	-0.110	-0.110	0.000	0.000	0.000	0.000
225	A	225	PRO	0	0.008	0.006	32.425	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	226	ARG	1	0.844	0.919	35.217	-0.104	-0.104	0.000	0.000	0.000	0.000
227	A	227	ILE	0	0.006	0.009	38.246	0.006	0.006	0.000	0.000	0.000	0.000
228	A	228	LEU	0	-0.061	-0.019	38.529	-0.005	-0.005	0.000	0.000	0.000	0.000
229	A	229	THR	0	0.026	-0.010	41.906	0.002	0.002	0.000	0.000	0.000	0.000
230	A	230	SER	0	-0.027	-0.040	45.762	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	231	ASP	-1	-0.873	-0.909	48.458	0.073	0.073	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.021	0.008	43.067	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	233	ASP	-1	-0.800	-0.902	46.182	0.061	0.061	0.000	0.000	0.000	0.000
234	A	234	LEU	0	0.010	-0.011	42.315	0.002	0.002	0.000	0.000	0.000	0.000
235	A	235	GLU	-1	-0.802	-0.910	42.619	0.079	0.079	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.825	0.919	43.769	-0.061	-0.061	0.000	0.000	0.000	0.000
237	A	237	LEU	0	-0.033	-0.013	40.543	0.001	0.001	0.000	0.000	0.000	0.000
238	A	238	PHE	0	-0.023	-0.029	36.719	0.006	0.006	0.000	0.000	0.000	0.000
239	A	239	PRO	0	0.008	0.011	38.958	0.000	0.000	0.000	0.000	0.000	0.000
240	A	240	TYR	0	-0.016	-0.011	38.421	0.006	0.006	0.000	0.000	0.000	0.000
241	A	241	ARG	1	0.862	0.933	35.321	-0.105	-0.105	0.000	0.000	0.000	0.000
242	A	242	GLY	0	0.041	0.029	41.054	0.002	0.002	0.000	0.000	0.000	0.000
243	A	243	TRP	0	-0.063	-0.052	41.711	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	244	LEU	0	0.001	-0.001	40.606	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	245	LEU	0	0.043	0.012	38.499	0.002	0.002	0.000	0.000	0.000	0.000
246	A	246	LYS	1	0.928	0.981	42.655	-0.066	-0.066	0.000	0.000	0.000	0.000
247	A	247	LYS	1	0.862	0.946	45.660	-0.081	-0.081	0.000	0.000	0.000	0.000
248	A	248	THR	0	-0.065	-0.037	41.400	0.002	0.002	0.000	0.000	0.000	0.000
249	A	249	ASN	0	-0.017	-0.025	43.233	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	250	GLY	0	0.046	0.024	44.967	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	251	GLU	-1	-0.886	-0.931	46.243	0.094	0.094	0.000	0.000	0.000	0.000
252	A	252	ASN	0	-0.054	-0.020	47.348	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	253	ILE	0	0.005	0.022	44.028	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	254	GLU	-1	-0.827	-0.894	44.371	0.088	0.088	0.000	0.000	0.000	0.000
255	A	255	GLY	0	-0.020	-0.024	41.988	0.000	0.000	0.000	0.000	0.000	0.000
256	A	256	GLY	0	-0.018	-0.016	37.768	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	257	PRO	0	-0.009	-0.022	33.177	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	258	GLN	0	-0.044	-0.025	35.470	0.007	0.007	0.000	0.000	0.000	0.000
259	A	259	GLU	-1	-0.795	-0.898	37.419	0.120	0.120	0.000	0.000	0.000	0.000
260	A	260	ALA	0	-0.003	0.003	37.193	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	261	LEU	0	-0.018	-0.019	33.386	0.001	0.001	0.000	0.000	0.000	0.000
262	A	262	LYS	1	0.819	0.892	37.949	-0.103	-0.103	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.794	-0.862	41.361	0.102	0.102	0.000	0.000	0.000	0.000
264	A	264	ALA	0	-0.019	0.009	38.574	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	265	ASP	-1	-0.774	-0.874	39.752	0.126	0.126	0.000	0.000	0.000	0.000
266	A	266	VAL	0	-0.012	-0.014	34.832	0.008	0.008	0.000	0.000	0.000	0.000
267	A	267	LEU	0	0.014	0.017	30.302	-0.005	-0.005	0.000	0.000	0.000	0.000
268	A	268	ILE	0	-0.002	0.002	30.191	0.010	0.010	0.000	0.000	0.000	0.000
269	A	269	SER	0	-0.051	-0.048	27.529	-0.017	-0.017	0.000	0.000	0.000	0.000
270	A	270	PHE	0	0.031	0.016	26.032	0.016	0.016	0.000	0.000	0.000	0.000
271	A	271	THR	0	-0.044	-0.039	25.929	-0.010	-0.010	0.000	0.000	0.000	0.000
272	A	272	ARG	1	0.933	0.965	23.202	-0.212	-0.212	0.000	0.000	0.000	0.000
273	A	273	PRO	0	0.032	0.017	18.183	-0.006	-0.006	0.000	0.000	0.000	0.000
274	A	274	GLY	0	-0.015	-0.010	18.712	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	275	PRO	0	0.027	0.013	18.759	-0.026	-0.026	0.000	0.000	0.000	0.000
276	A	276	GLY	0	0.013	0.006	21.799	-0.011	-0.011	0.000	0.000	0.000	0.000
277	A	277	VAL	0	-0.080	-0.021	23.488	-0.027	-0.027	0.000	0.000	0.000	0.000
278	A	278	ILE	0	-0.004	-0.001	26.097	-0.021	-0.021	0.000	0.000	0.000	0.000
279	A	279	LYS	1	0.846	0.922	27.971	-0.199	-0.199	0.000	0.000	0.000	0.000
280	A	280	PRO	0	0.078	0.036	29.130	-0.006	-0.006	0.000	0.000	0.000	0.000
281	A	281	GLN	0	0.073	0.027	31.759	0.001	0.001	0.000	0.000	0.000	0.000
282	A	282	TRP	0	-0.024	-0.018	31.428	-0.004	-0.004	0.000	0.000	0.000	0.000
283	A	283	ILE	0	0.010	0.010	31.188	-0.004	-0.004	0.000	0.000	0.000	0.000
284	A	284	GLU	-1	-0.828	-0.907	34.622	0.145	0.145	0.000	0.000	0.000	0.000
285	A	285	LYS	1	0.713	0.849	37.433	-0.145	-0.145	0.000	0.000	0.000	0.000
286	A	286	MET	0	-0.042	0.012	35.311	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	287	ASN	0	-0.030	-0.024	39.291	-0.005	-0.005	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.897	-0.953	39.931	0.128	0.128	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.792	-0.881	38.608	0.146	0.146	0.000	0.000	0.000	0.000
290	A	290	ALA	0	0.013	0.023	36.069	0.000	0.000	0.000	0.000	0.000	0.000
291	A	291	ILE	0	-0.025	-0.010	33.094	0.009	0.009	0.000	0.000	0.000	0.000
292	A	292	VAL	0	0.000	-0.010	28.808	-0.003	-0.003	0.000	0.000	0.000	0.000
293	A	293	PHE	0	-0.015	-0.017	28.022	0.016	0.016	0.000	0.000	0.000	0.000
294	A	294	PRO	0	-0.028	-0.003	24.745	-0.008	-0.008	0.000	0.000	0.000	0.000
295	A	295	LEU	0	0.001	-0.012	23.569	0.026	0.026	0.000	0.000	0.000	0.000
296	A	296	ALA	0	-0.057	0.004	21.797	0.008	0.008	0.000	0.000	0.000	0.000
297	A	297	ASN	0	0.006	0.000	16.848	0.069	0.069	0.000	0.000	0.000	0.000
298	A	298	PRO	0	0.019	-0.006	13.630	-0.021	-0.021	0.000	0.000	0.000	0.000
299	A	299	VAL	0	-0.051	-0.021	15.169	0.044	0.044	0.000	0.000	0.000	0.000
300	A	300	PRO	0	0.073	0.052	17.742	-0.026	-0.026	0.000	0.000	0.000	0.000
301	A	301	GLU	-1	-0.693	-0.833	21.512	0.285	0.285	0.000	0.000	0.000	0.000
302	A	302	ILE	0	-0.060	-0.031	24.076	-0.013	-0.013	0.000	0.000	0.000	0.000
303	A	303	LEU	0	0.016	0.019	19.813	0.005	0.005	0.000	0.000	0.000	0.000
304	A	304	PRO	0	0.056	0.019	22.523	-0.026	-0.026	0.000	0.000	0.000	0.000
305	A	305	GLU	-1	-0.795	-0.881	21.809	0.369	0.369	0.000	0.000	0.000	0.000
306	A	306	GLU	-1	-0.850	-0.908	25.179	0.244	0.244	0.000	0.000	0.000	0.000
307	A	307	ALA	0	0.006	-0.005	27.600	-0.019	-0.019	0.000	0.000	0.000	0.000
308	A	308	LYS	1	0.899	0.949	26.421	-0.304	-0.304	0.000	0.000	0.000	0.000
309	A	309	LYS	1	0.759	0.867	27.666	-0.257	-0.257	0.000	0.000	0.000	0.000
310	A	310	ALA	0	-0.040	-0.023	31.892	-0.011	-0.011	0.000	0.000	0.000	0.000
311	A	311	GLY	0	0.026	0.018	33.834	-0.010	-0.010	0.000	0.000	0.000	0.000
312	A	312	ALA	0	-0.057	-0.018	31.969	-0.006	-0.006	0.000	0.000	0.000	0.000
313	A	313	ARG	1	0.799	0.873	33.165	-0.149	-0.149	0.000	0.000	0.000	0.000
314	A	314	ILE	0	-0.007	0.003	31.338	0.010	0.010	0.000	0.000	0.000	0.000
315	A	315	VAL	0	-0.016	-0.008	26.102	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	316	ALA	0	0.006	0.019	26.098	0.006	0.006	0.000	0.000	0.000	0.000
317	A	317	THR	0	0.020	0.011	21.261	0.014	0.014	0.000	0.000	0.000	0.000
318	A	318	GLY	0	0.064	0.033	20.685	-0.010	-0.010	0.000	0.000	0.000	0.000
319	A	319	ARG	1	0.726	0.820	12.518	-0.727	-0.727	0.000	0.000	0.000	0.000
320	A	320	SER	0	0.016	0.003	16.026	-0.027	-0.027	0.000	0.000	0.000	0.000
321	A	321	ASP	-1	-0.844	-0.884	14.749	0.736	0.736	0.000	0.000	0.000	0.000
322	A	322	TYR	0	-0.059	-0.050	17.428	-0.005	-0.005	0.000	0.000	0.000	0.000
323	A	323	PRO	0	0.023	0.009	20.791	0.003	0.003	0.000	0.000	0.000	0.000
324	A	324	ASN	0	-0.030	-0.023	24.207	-0.003	-0.003	0.000	0.000	0.000	0.000
325	A	325	GLN	0	0.003	-0.002	18.451	-0.008	-0.008	0.000	0.000	0.000	0.000
326	A	326	ILE	0	0.006	0.001	23.258	-0.020	-0.020	0.000	0.000	0.000	0.000
327	A	327	ASN	0	-0.025	-0.029	20.407	-0.007	-0.007	0.000	0.000	0.000	0.000
328	A	328	ASN	0	0.032	-0.013	23.610	-0.003	-0.003	0.000	0.000	0.000	0.000
329	A	329	LEU	0	-0.043	-0.017	21.389	-0.018	-0.018	0.000	0.000	0.000	0.000
330	A	330	LEU	0	-0.022	-0.020	24.809	-0.016	-0.016	0.000	0.000	0.000	0.000
331	A	331	GLY	0	0.057	0.043	27.692	-0.011	-0.011	0.000	0.000	0.000	0.000
332	A	332	PHE	0	-0.015	-0.004	23.993	-0.011	-0.011	0.000	0.000	0.000	0.000
333	A	333	PRO	0	-0.028	-0.015	27.141	-0.016	-0.016	0.000	0.000	0.000	0.000
334	A	334	GLY	0	0.053	0.028	30.041	-0.012	-0.012	0.000	0.000	0.000	0.000
335	A	335	ILE	0	0.003	0.002	32.608	-0.012	-0.012	0.000	0.000	0.000	0.000
336	A	336	PHE	0	-0.035	-0.021	32.447	-0.010	-0.010	0.000	0.000	0.000	0.000
337	A	337	ARG	1	0.789	0.889	34.162	-0.082	-0.082	0.000	0.000	0.000	0.000
338	A	338	GLY	0	0.047	0.015	35.861	-0.007	-0.007	0.000	0.000	0.000	0.000
339	A	339	ALA	0	-0.013	-0.010	38.247	-0.006	-0.006	0.000	0.000	0.000	0.000
340	A	340	LEU	0	-0.057	-0.019	35.501	-0.006	-0.006	0.000	0.000	0.000	0.000
341	A	341	ASP	-1	-0.767	-0.849	39.704	0.062	0.062	0.000	0.000	0.000	0.000
342	A	342	VAL	0	-0.049	-0.015	41.760	-0.004	-0.004	0.000	0.000	0.000	0.000
343	A	343	ARG	1	0.869	0.915	43.356	-0.037	-0.037	0.000	0.000	0.000	0.000
344	A	344	ALA	0	0.023	0.018	42.315	-0.003	-0.003	0.000	0.000	0.000	0.000
345	A	345	ARG	1	0.848	0.924	43.955	-0.050	-0.050	0.000	0.000	0.000	0.000
346	A	346	THR	0	0.008	0.005	42.077	0.001	0.001	0.000	0.000	0.000	0.000
347	A	347	ILE	0	-0.009	-0.010	36.583	0.001	0.001	0.000	0.000	0.000	0.000
348	A	348	THR	0	0.023	-0.017	40.531	0.003	0.003	0.000	0.000	0.000	0.000
349	A	349	ASP	-1	-0.734	-0.871	39.690	0.100	0.100	0.000	0.000	0.000	0.000
350	A	350	SER	0	0.010	-0.028	40.505	0.007	0.007	0.000	0.000	0.000	0.000
351	A	351	MET	0	-0.051	0.008	40.106	0.002	0.002	0.000	0.000	0.000	0.000
352	A	352	ILE	0	0.000	0.008	35.270	0.005	0.005	0.000	0.000	0.000	0.000
353	A	353	ILE	0	0.002	0.003	37.060	0.009	0.009	0.000	0.000	0.000	0.000
354	A	354	ALA	0	-0.047	-0.023	39.398	0.004	0.004	0.000	0.000	0.000	0.000
355	A	355	ALA	0	0.015	0.004	35.447	0.003	0.003	0.000	0.000	0.000	0.000
356	A	356	ALA	0	0.028	0.015	34.596	0.007	0.007	0.000	0.000	0.000	0.000
357	A	357	LYS	1	0.943	0.964	35.662	-0.100	-0.100	0.000	0.000	0.000	0.000
358	A	358	ALA	0	-0.006	0.020	37.006	0.002	0.002	0.000	0.000	0.000	0.000
359	A	359	ILE	0	0.014	0.010	30.862	0.005	0.005	0.000	0.000	0.000	0.000
360	A	360	ALA	0	-0.004	-0.007	33.723	0.007	0.007	0.000	0.000	0.000	0.000
361	A	361	SER	0	-0.054	-0.031	35.264	0.002	0.002	0.000	0.000	0.000	0.000
362	A	362	ILE	0	-0.019	-0.004	32.175	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	363	VAL	0	-0.052	-0.006	32.099	0.005	0.005	0.000	0.000	0.000	0.000
364	A	364	GLU	-1	-0.839	-0.915	34.835	0.128	0.128	0.000	0.000	0.000	0.000
365	A	365	GLU	-1	-0.955	-0.984	37.425	0.141	0.141	0.000	0.000	0.000	0.000
366	A	366	PRO	0	-0.064	-0.028	34.947	0.009	0.009	0.000	0.000	0.000	0.000
367	A	367	SER	0	0.014	-0.010	33.777	-0.004	-0.004	0.000	0.000	0.000	0.000
368	A	368	GLU	-1	-0.789	-0.900	32.315	0.191	0.191	0.000	0.000	0.000	0.000
369	A	369	GLU	-1	-0.968	-0.983	27.868	0.306	0.306	0.000	0.000	0.000	0.000
370	A	370	ASN	0	-0.027	-0.010	28.505	0.025	0.025	0.000	0.000	0.000	0.000
371	A	371	ILE	0	0.028	0.022	29.711	-0.016	-0.016	0.000	0.000	0.000	0.000
372	A	372	ILE	0	-0.010	-0.007	26.841	-0.013	-0.013	0.000	0.000	0.000	0.000
373	A	373	PRO	0	0.024	0.033	28.501	0.014	0.014	0.000	0.000	0.000	0.000
374	A	374	SER	0	0.042	0.008	23.736	0.016	0.016	0.000	0.000	0.000	0.000
375	A	375	PRO	0	0.023	-0.001	22.269	-0.018	-0.018	0.000	0.000	0.000	0.000
376	A	376	LEU	0	-0.036	-0.010	20.196	-0.016	-0.016	0.000	0.000	0.000	0.000
377	A	377	ASN	0	0.040	0.028	24.515	-0.020	-0.020	0.000	0.000	0.000	0.000
378	A	378	PRO	0	0.033	0.004	28.262	-0.006	-0.006	0.000	0.000	0.000	0.000
379	A	379	ILE	0	0.018	0.008	30.608	-0.010	-0.010	0.000	0.000	0.000	0.000
380	A	380	VAL	0	0.008	0.013	29.337	-0.008	-0.008	0.000	0.000	0.000	0.000
381	A	381	TYR	0	0.011	-0.013	25.868	-0.009	-0.009	0.000	0.000	0.000	0.000
382	A	382	ALA	0	-0.012	0.005	32.538	-0.010	-0.010	0.000	0.000	0.000	0.000
383	A	383	ARG	1	0.862	0.913	35.749	-0.138	-0.138	0.000	0.000	0.000	0.000
384	A	384	GLU	-1	-0.843	-0.937	33.120	0.140	0.140	0.000	0.000	0.000	0.000
385	A	385	ALA	0	0.009	0.004	35.653	-0.007	-0.007	0.000	0.000	0.000	0.000
386	A	386	ARG	1	0.764	0.868	37.274	-0.092	-0.092	0.000	0.000	0.000	0.000
387	A	387	ALA	0	0.050	0.026	39.428	-0.005	-0.005	0.000	0.000	0.000	0.000
388	A	388	VAL	0	-0.019	-0.011	37.168	-0.004	-0.004	0.000	0.000	0.000	0.000
389	A	389	ALA	0	0.008	0.008	40.453	-0.006	-0.006	0.000	0.000	0.000	0.000
390	A	390	GLU	-1	-0.839	-0.931	42.796	0.075	0.075	0.000	0.000	0.000	0.000
391	A	391	GLU	-1	-0.818	-0.882	43.304	0.076	0.076	0.000	0.000	0.000	0.000
392	A	392	ALA	0	0.064	0.019	43.438	-0.004	-0.004	0.000	0.000	0.000	0.000
393	A	393	MET	0	-0.094	-0.031	45.429	-0.007	-0.007	0.000	0.000	0.000	0.000
394	A	394	LYS	1	0.776	0.878	47.424	-0.079	-0.079	0.000	0.000	0.000	0.000
395	A	395	GLU	-1	-0.767	-0.832	45.354	0.073	0.073	0.000	0.000	0.000	0.000
396	A	396	GLY	0	-0.022	0.003	49.521	-0.002	-0.002	0.000	0.000	0.000	0.000
397	A	397	VAL	0	-0.002	-0.008	45.266	-0.003	-0.003	0.000	0.000	0.000	0.000
398	A	398	ALA	0	-0.006	0.002	46.554	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	399	ARG	1	0.722	0.832	44.616	-0.045	-0.045	0.000	0.000	0.000	0.000
400	A	400	THR	0	-0.021	-0.002	46.383	-0.004	-0.004	0.000	0.000	0.000	0.000
401	A	401	LYS	1	0.950	0.975	47.971	-0.043	-0.043	0.000	0.000	0.000	0.000
402	A	402	VAL	0	0.031	0.004	44.712	-0.002	-0.002	0.000	0.000	0.000	0.000
403	A	403	LYS	1	0.832	0.898	47.596	-0.058	-0.058	0.000	0.000	0.000	0.000
404	A	404	GLY	0	0.062	0.032	44.747	0.001	0.001	0.000	0.000	0.000	0.000
405	A	405	GLU	-1	-0.788	-0.899	43.226	0.068	0.068	0.000	0.000	0.000	0.000
406	A	406	TRP	0	0.009	0.018	42.027	0.003	0.003	0.000	0.000	0.000	0.000
407	A	407	VAL	0	0.019	0.011	39.223	0.000	0.000	0.000	0.000	0.000	0.000
408	A	408	GLU	-1	-0.867	-0.915	38.664	0.102	0.102	0.000	0.000	0.000	0.000
409	A	409	GLU	-1	-0.874	-0.937	38.056	0.067	0.067	0.000	0.000	0.000	0.000
410	A	410	HIS	0	-0.130	-0.073	38.476	-0.003	-0.003	0.000	0.000	0.000	0.000
411	A	411	THR	0	0.008	-0.014	33.351	0.000	0.000	0.000	0.000	0.000	0.000
412	A	412	ILE	0	-0.011	0.006	33.763	0.006	0.006	0.000	0.000	0.000	0.000
413	A	413	ARG	1	0.920	0.949	34.128	-0.060	-0.060	0.000	0.000	0.000	0.000
414	A	414	LEU	0	-0.064	-0.017	32.768	-0.005	-0.005	0.000	0.000	0.000	0.000
415	A	415	ILE	0	-0.025	-0.004	28.667	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	416	GLU	-1	-0.879	-0.951	29.867	0.085	0.085	0.000	0.000	0.000	0.000
417	A	417	PHE	0	0.017	0.005	31.315	-0.006	-0.006	0.000	0.000	0.000	0.000
418	A	418	TYR	0	0.008	-0.003	23.296	-0.005	-0.005	0.000	0.000	0.000	0.000
419	A	419	GLU	-1	-0.857	-0.922	26.427	0.140	0.140	0.000	0.000	0.000	0.000
420	A	420	ASN	0	-0.041	-0.030	27.402	-0.007	-0.007	0.000	0.000	0.000	0.000
421	A	421	VAL	0	-0.037	-0.008	29.599	-0.011	-0.011	0.000	0.000	0.000	0.000
422	A	422	ILE	0	-0.001	0.005	25.459	-0.011	-0.011	0.000	0.000	0.000	0.000
423	A	423	ALA	0	-0.016	-0.006	23.000	-0.013	-0.013	0.000	0.000	0.000	0.000
424	A	424	PRO	0	-0.017	-0.023	23.039	-0.016	-0.016	0.000	0.000	0.000	0.000
425	A	425	ILE	0	0.010	0.016	24.937	-0.018	-0.018	0.000	0.000	0.000	0.000
426	A	426	ASN	0	0.045	0.021	20.151	-0.045	-0.045	0.000	0.000	0.000	0.000
427	A	427	LYS	1	0.870	0.940	17.172	-0.064	-0.064	0.000	0.000	0.000	0.000
428	A	428	LYS	1	1.016	1.011	20.349	0.005	0.005	0.000	0.000	0.000	0.000
429	A	429	ARG	1	0.744	0.843	20.224	0.078	0.078	0.000	0.000	0.000	0.000
430	A	430	ARG	1	0.951	0.964	12.175	0.350	0.350	0.000	0.000	0.000	0.000
431	A	431	GLU	-1	-0.933	-0.957	18.964	-0.171	-0.171	0.000	0.000	0.000	0.000
432	A	432	TYR	0	-0.023	0.003	21.573	-0.001	-0.001	0.000	0.000	0.000	0.000
433	A	433	SER	0	-0.082	-0.050	16.767	0.005	0.005	0.000	0.000	0.000	0.000

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