FMO DATABASE

FMODB ID: JQ939

Calculation Name: 1XWT-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1XWT

Chain ID: A

ChEMBL ID:

UniProt ID: Q8RJN8

Base Structure: X-ray

Registration Date: 2023-09-23

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	OptH
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	402
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7599194.15137
FMO2-HF: Nuclear repulsion	7438683.292606
FMO2-HF: Total energy	-160510.858764
FMO2-MP2: Total energy	-160981.095529

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:ALA)

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

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.
-6.854	-6.933	8.785	-4.136	-4.569	-0.03

Interaction energy analysis for fragmet #1(A:1:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.013 / q_NPA : 0.005

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	ASN	0	0.012	0.016	3.801	-0.723	1.576	-0.006	-1.193	-1.100	0.007
4	A	4	ASN	0	-0.047	-0.024	6.077	0.359	0.359	0.000	0.000	0.000	0.000
5	A	5	ASN	0	-0.020	-0.019	8.040	0.326	0.326	0.000	0.000	0.000	0.000
6	A	6	PRO	0	-0.023	0.002	10.646	-0.005	-0.005	0.000	0.000	0.000	0.000
7	A	7	SER	0	0.062	0.024	12.276	0.145	0.145	0.000	0.000	0.000	0.000
8	A	8	SER	0	0.026	0.015	14.752	-0.006	-0.006	0.000	0.000	0.000	0.000
9	A	9	VAL	0	-0.031	-0.009	17.734	0.044	0.044	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.051	0.023	17.332	-0.060	-0.060	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.013	-0.012	16.294	0.029	0.029	0.000	0.000	0.000	0.000
12	A	12	TYR	0	-0.098	-0.065	18.000	0.042	0.042	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.050	-0.027	21.372	0.036	0.036	0.000	0.000	0.000	0.000
14	A	14	SER	0	-0.006	0.000	17.664	0.010	0.010	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.021	0.018	19.427	0.021	0.021	0.000	0.000	0.000	0.000
16	A	16	THR	0	-0.058	-0.021	12.922	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	17	TYR	0	0.001	-0.001	14.403	-0.026	-0.026	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.837	0.895	7.918	1.917	1.917	0.000	0.000	0.000	0.000
19	A	19	ASN	0	0.023	0.008	9.005	0.162	0.162	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.050	0.024	7.330	-0.426	-0.426	0.000	0.000	0.000	0.000
21	A	21	ALA	0	0.053	0.012	6.643	-0.489	-0.489	0.000	0.000	0.000	0.000
22	A	22	GLN	0	-0.025	-0.019	6.080	-0.036	-0.036	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.784	-0.869	2.954	-3.950	-3.097	0.082	-0.308	-0.626	0.001
24	A	24	MET	0	-0.082	-0.018	1.931	-5.973	-9.371	8.711	-2.620	-2.694	-0.038
25	A	25	GLY	0	0.013	0.013	4.044	1.203	1.348	-0.001	-0.015	-0.129	0.000
26	A	26	LYS	1	0.813	0.917	5.220	0.550	0.572	-0.001	0.000	-0.020	0.000
27	A	27	THR	0	0.043	0.007	8.681	-0.058	-0.058	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.016	-0.018	11.482	-0.046	-0.046	0.000	0.000	0.000	0.000
29	A	29	ILE	0	0.007	0.014	8.948	0.001	0.001	0.000	0.000	0.000	0.000
30	A	30	GLN	0	0.053	0.023	13.566	0.031	0.031	0.000	0.000	0.000	0.000
31	A	31	GLN	0	0.062	0.033	16.528	-0.020	-0.020	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.942	0.989	15.229	0.255	0.255	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.030	-0.010	16.120	0.005	0.005	0.000	0.000	0.000	0.000
34	A	34	ASN	0	0.017	-0.001	18.787	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	35	SER	0	0.012	0.016	20.981	0.015	0.015	0.000	0.000	0.000	0.000
36	A	36	THR	0	-0.024	-0.020	20.384	0.009	0.009	0.000	0.000	0.000	0.000
37	A	37	PHE	0	0.043	0.006	22.934	0.008	0.008	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.903	-0.956	25.114	-0.120	-0.120	0.000	0.000	0.000	0.000
39	A	39	ASN	0	-0.054	-0.024	25.394	0.019	0.019	0.000	0.000	0.000	0.000
40	A	40	MET	0	-0.011	0.008	26.943	0.001	0.001	0.000	0.000	0.000	0.000
41	A	41	PHE	0	-0.007	-0.033	27.733	0.006	0.006	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.081	0.062	30.967	0.006	0.006	0.000	0.000	0.000	0.000
43	A	43	TYR	0	-0.041	-0.018	32.667	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	44	ASN	0	0.053	0.008	30.945	0.006	0.006	0.000	0.000	0.000	0.000
45	A	45	ASN	0	-0.001	0.022	34.945	0.000	0.000	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.035	-0.017	30.962	0.005	0.005	0.000	0.000	0.000	0.000
47	A	47	GLN	0	0.035	-0.008	26.917	0.000	0.000	0.000	0.000	0.000	0.000
48	A	48	GLN	0	-0.071	-0.010	29.954	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.020	-0.013	29.134	0.002	0.002	0.000	0.000	0.000	0.000
50	A	50	TYR	0	0.023	0.045	32.645	0.001	0.001	0.000	0.000	0.000	0.000
51	A	51	TYR	0	-0.003	-0.026	34.361	0.004	0.004	0.000	0.000	0.000	0.000
52	A	52	PRO	0	-0.017	0.007	38.099	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	53	TYR	0	-0.031	-0.048	41.038	0.002	0.002	0.000	0.000	0.000	0.000
54	A	54	THR	0	-0.023	-0.021	44.007	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.804	-0.878	47.439	-0.057	-0.057	0.000	0.000	0.000	0.000
56	A	56	ASN	0	-0.008	-0.019	50.960	0.002	0.002	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.025	0.017	51.069	0.002	0.002	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.032	-0.004	50.287	0.000	0.000	0.000	0.000	0.000	0.000
59	A	59	TYR	0	-0.020	-0.042	40.472	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.885	0.963	45.739	0.057	0.057	0.000	0.000	0.000	0.000
61	A	61	ALA	0	0.023	0.010	41.542	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	62	HIS	0	0.021	0.034	36.933	0.003	0.003	0.000	0.000	0.000	0.000
63	A	63	TYR	0	-0.005	-0.009	37.512	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	64	ILE	0	-0.003	-0.002	31.886	0.001	0.001	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.901	0.957	35.055	0.076	0.076	0.000	0.000	0.000	0.000
66	A	66	ALA	0	-0.042	-0.031	35.260	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	67	ILE	0	-0.044	-0.026	34.758	0.004	0.004	0.000	0.000	0.000	0.000
68	A	68	ASN	0	-0.051	-0.029	36.681	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	69	PRO	0	0.021	0.021	38.074	0.003	0.003	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.919	-0.951	39.630	-0.062	-0.062	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.962	-0.982	41.632	-0.070	-0.070	0.000	0.000	0.000	0.000
72	A	72	GLY	0	-0.038	-0.018	43.343	0.002	0.002	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.856	-0.930	40.611	-0.074	-0.074	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.819	-0.902	39.612	-0.085	-0.085	0.000	0.000	0.000	0.000
75	A	75	ILE	0	-0.010	0.003	38.760	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.856	0.905	36.025	0.101	0.101	0.000	0.000	0.000	0.000
77	A	77	THR	0	0.026	0.007	36.411	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.842	-0.859	32.012	-0.152	-0.152	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.044	0.018	31.397	-0.009	-0.009	0.000	0.000	0.000	0.000
80	A	80	GLN	0	0.007	0.001	31.780	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.006	-0.005	32.226	-0.008	-0.008	0.000	0.000	0.000	0.000
82	A	82	TRP	0	0.000	-0.007	27.610	-0.012	-0.012	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.007	0.008	27.814	-0.013	-0.013	0.000	0.000	0.000	0.000
84	A	84	MET	0	-0.010	0.009	29.326	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	85	THR	0	-0.006	-0.014	25.211	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	86	ALA	0	-0.027	-0.024	24.652	-0.016	-0.016	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.024	0.014	25.372	-0.008	-0.008	0.000	0.000	0.000	0.000
88	A	88	VAL	0	0.004	0.010	27.012	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	89	MET	0	-0.070	-0.012	22.153	-0.011	-0.011	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.031	-0.015	20.789	-0.016	-0.016	0.000	0.000	0.000	0.000
91	A	91	ASN	0	-0.047	-0.013	24.417	0.012	0.012	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.910	0.972	26.574	0.157	0.157	0.000	0.000	0.000	0.000
93	A	93	GLN	0	0.061	0.020	29.838	0.000	0.000	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.863	-0.929	33.153	-0.085	-0.085	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.923	-0.967	31.633	-0.117	-0.117	0.000	0.000	0.000	0.000
96	A	96	PHE	0	-0.024	-0.026	30.990	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.760	-0.852	33.552	-0.108	-0.108	0.000	0.000	0.000	0.000
98	A	98	ASN	0	0.013	-0.003	37.030	0.007	0.007	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.043	-0.015	32.640	0.004	0.004	0.000	0.000	0.000	0.000
100	A	100	TRP	0	-0.011	-0.023	36.510	0.001	0.001	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.793	0.874	38.037	0.086	0.086	0.000	0.000	0.000	0.000
102	A	102	PHE	0	-0.008	-0.002	39.841	0.004	0.004	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.005	0.003	38.504	0.003	0.003	0.000	0.000	0.000	0.000
104	A	104	LYS	1	0.858	0.924	40.659	0.092	0.092	0.000	0.000	0.000	0.000
105	A	105	ALA	0	-0.024	0.000	43.102	0.003	0.003	0.000	0.000	0.000	0.000
106	A	106	TYR	0	-0.012	-0.016	44.060	0.003	0.003	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.030	-0.002	38.273	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	108	LYS	1	0.840	0.938	43.465	0.080	0.080	0.000	0.000	0.000	0.000
109	A	109	ASN	0	-0.034	-0.024	44.857	0.007	0.007	0.000	0.000	0.000	0.000
110	A	110	PRO	0	0.010	-0.002	47.855	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	111	ASP	-1	-0.789	-0.911	48.562	-0.077	-0.077	0.000	0.000	0.000	0.000
112	A	112	ASN	0	-0.035	-0.014	51.003	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	113	HIS	0	0.005	0.012	51.429	0.003	0.003	0.000	0.000	0.000	0.000
114	A	114	PRO	0	0.035	0.013	53.806	0.000	0.000	0.000	0.000	0.000	0.000
115	A	115	ASP	-1	-0.820	-0.884	52.346	-0.065	-0.065	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.055	0.006	52.101	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.909	0.955	48.645	0.065	0.065	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.882	0.948	47.454	0.064	0.064	0.000	0.000	0.000	0.000
119	A	119	GLN	0	-0.104	-0.043	47.770	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.044	0.024	46.412	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	121	VAL	0	-0.067	-0.017	42.944	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	122	TYR	0	-0.020	-0.030	40.158	0.004	0.004	0.000	0.000	0.000	0.000
123	A	123	ALA	0	-0.006	0.002	41.672	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	124	TRP	0	-0.072	-0.043	38.499	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.933	0.982	39.925	0.076	0.076	0.000	0.000	0.000	0.000
126	A	126	LEU	0	-0.009	-0.008	42.250	0.004	0.004	0.000	0.000	0.000	0.000
127	A	127	LYS	1	0.925	0.964	43.289	0.062	0.062	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.003	0.010	44.721	0.000	0.000	0.000	0.000	0.000	0.000
129	A	129	ASN	0	0.020	0.009	47.419	0.001	0.001	0.000	0.000	0.000	0.000
130	A	130	GLN	0	0.041	0.006	50.713	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	131	ASN	0	-0.039	-0.020	52.996	0.003	0.003	0.000	0.000	0.000	0.000
132	A	132	GLY	0	0.006	0.018	49.522	0.001	0.001	0.000	0.000	0.000	0.000
133	A	133	PHE	0	-0.028	-0.013	49.107	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	134	VAL	0	-0.001	0.000	45.138	0.000	0.000	0.000	0.000	0.000	0.000
135	A	135	TYR	0	-0.041	-0.021	47.845	0.002	0.002	0.000	0.000	0.000	0.000
136	A	136	LYS	1	0.934	0.967	46.562	0.069	0.069	0.000	0.000	0.000	0.000
137	A	137	VAL	0	-0.051	-0.020	45.856	0.003	0.003	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.823	-0.917	44.806	-0.075	-0.075	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.840	-0.926	45.289	-0.068	-0.068	0.000	0.000	0.000	0.000
140	A	140	GLY	0	-0.009	0.009	45.180	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	141	PRO	0	0.028	0.014	40.710	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	142	ALA	0	0.037	0.017	36.518	0.002	0.002	0.000	0.000	0.000	0.000
143	A	143	PRO	0	-0.003	-0.002	36.730	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	144	ASH	0	-0.026	-0.067	31.370	-0.010	-0.010	0.000	0.000	0.000	0.000
145	A	145	GLY	0	-0.013	-0.004	32.572	-0.010	-0.010	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.775	-0.909	34.364	-0.120	-0.120	0.000	0.000	0.000	0.000
147	A	147	GLU	-1	-0.842	-0.916	31.951	-0.176	-0.176	0.000	0.000	0.000	0.000
148	A	148	TYR	0	-0.005	-0.022	25.735	-0.019	-0.019	0.000	0.000	0.000	0.000
149	A	149	PHE	0	0.019	0.007	31.178	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	150	ALA	0	0.001	0.003	34.008	0.001	0.001	0.000	0.000	0.000	0.000
151	A	151	PHE	0	-0.018	-0.003	24.846	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	152	ALA	0	0.014	0.008	29.695	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	153	LEU	0	0.005	0.002	30.691	0.001	0.001	0.000	0.000	0.000	0.000
154	A	154	LEU	0	-0.022	-0.006	31.937	0.005	0.005	0.000	0.000	0.000	0.000
155	A	155	ASN	0	0.016	-0.005	27.151	-0.009	-0.009	0.000	0.000	0.000	0.000
156	A	156	ALA	0	0.032	0.024	30.076	0.000	0.000	0.000	0.000	0.000	0.000
157	A	157	SER	0	-0.029	-0.018	32.342	0.010	0.010	0.000	0.000	0.000	0.000
158	A	158	ALA	0	-0.046	-0.014	30.309	0.006	0.006	0.000	0.000	0.000	0.000
159	A	159	ARG	1	0.811	0.914	24.844	0.210	0.210	0.000	0.000	0.000	0.000
160	A	160	TRP	0	-0.014	-0.019	29.957	0.003	0.003	0.000	0.000	0.000	0.000
161	A	161	GLY	0	0.010	0.030	34.196	0.009	0.009	0.000	0.000	0.000	0.000
162	A	162	ASN	0	-0.041	-0.056	37.109	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	163	SER	0	0.005	-0.001	40.138	0.002	0.002	0.000	0.000	0.000	0.000
164	A	164	GLY	0	0.015	0.024	41.290	0.004	0.004	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.791	-0.869	41.624	-0.081	-0.081	0.000	0.000	0.000	0.000
166	A	166	PHE	0	-0.009	-0.004	39.297	0.002	0.002	0.000	0.000	0.000	0.000
167	A	167	ASN	0	0.024	0.013	40.680	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	168	TYR	0	0.002	-0.050	36.156	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	169	TYR	0	-0.027	-0.029	36.419	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	170	ASN	0	0.007	-0.013	38.553	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	171	ASP	-1	-0.819	-0.898	39.561	-0.096	-0.096	0.000	0.000	0.000	0.000
172	A	172	ALA	0	0.012	0.005	36.078	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	173	ILE	0	-0.014	-0.006	37.895	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	174	THR	0	-0.038	-0.012	40.197	0.004	0.004	0.000	0.000	0.000	0.000
175	A	175	MET	0	-0.016	0.004	37.080	0.003	0.003	0.000	0.000	0.000	0.000
176	A	176	LEU	0	-0.022	-0.016	35.035	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	177	ASN	0	0.007	0.002	39.002	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	178	THR	0	-0.017	-0.003	41.864	0.005	0.005	0.000	0.000	0.000	0.000
179	A	179	ILE	0	0.007	0.005	35.955	0.002	0.002	0.000	0.000	0.000	0.000
180	A	180	LYS	1	0.888	0.952	40.186	0.104	0.104	0.000	0.000	0.000	0.000
181	A	181	ASN	0	-0.036	-0.032	41.748	0.003	0.003	0.000	0.000	0.000	0.000
182	A	182	LYS	1	0.830	0.931	43.869	0.082	0.082	0.000	0.000	0.000	0.000
183	A	183	LEU	0	-0.029	-0.007	39.357	0.001	0.001	0.000	0.000	0.000	0.000
184	A	184	MET	0	-0.012	0.020	35.986	-0.006	-0.006	0.000	0.000	0.000	0.000
185	A	185	GLU	-1	-0.826	-0.910	40.897	-0.083	-0.083	0.000	0.000	0.000	0.000
186	A	186	ASN	0	-0.010	-0.012	41.193	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	187	GLN	0	-0.058	-0.039	38.273	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	188	ILE	0	0.010	0.012	35.872	-0.010	-0.010	0.000	0.000	0.000	0.000
189	A	189	ILE	0	0.035	0.016	33.832	0.009	0.009	0.000	0.000	0.000	0.000
190	A	190	ARG	1	0.834	0.920	37.096	0.091	0.091	0.000	0.000	0.000	0.000
191	A	191	PHE	0	0.026	0.013	37.371	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	192	SER	0	0.056	0.015	39.393	0.002	0.002	0.000	0.000	0.000	0.000
193	A	193	PRO	0	0.013	-0.001	42.960	0.000	0.000	0.000	0.000	0.000	0.000
194	A	194	TYR	0	-0.085	-0.076	45.656	0.002	0.002	0.000	0.000	0.000	0.000
195	A	195	ILE	0	-0.022	0.004	44.223	0.003	0.003	0.000	0.000	0.000	0.000
196	A	196	ASP	-1	-0.813	-0.889	44.802	-0.082	-0.082	0.000	0.000	0.000	0.000
197	A	197	ASN	0	-0.053	-0.047	42.522	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	198	LEU	0	-0.012	-0.011	39.732	0.000	0.000	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.006	-0.012	35.024	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	200	ASP	-1	-0.716	-0.826	32.578	-0.144	-0.144	0.000	0.000	0.000	0.000
201	A	201	PRO	0	-0.008	-0.010	30.086	-0.009	-0.009	0.000	0.000	0.000	0.000
202	A	202	SER	0	-0.069	-0.051	28.392	-0.015	-0.015	0.000	0.000	0.000	0.000
203	A	203	TYR	0	-0.026	-0.029	29.115	-0.008	-0.008	0.000	0.000	0.000	0.000
204	A	204	HIS	0	0.013	0.049	29.450	-0.008	-0.008	0.000	0.000	0.000	0.000
205	A	205	ILE	0	0.016	0.008	25.075	-0.022	-0.022	0.000	0.000	0.000	0.000
206	A	206	PRO	0	-0.043	-0.032	25.616	0.003	0.003	0.000	0.000	0.000	0.000
207	A	207	ALA	0	0.031	0.010	23.629	0.012	0.012	0.000	0.000	0.000	0.000
208	A	208	PHE	0	0.006	0.005	24.830	0.001	0.001	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.021	-0.014	28.144	0.009	0.009	0.000	0.000	0.000	0.000
210	A	210	ASP	-1	-0.748	-0.878	27.410	-0.213	-0.213	0.000	0.000	0.000	0.000
211	A	211	TYR	0	-0.016	-0.020	27.210	0.009	0.009	0.000	0.000	0.000	0.000
212	A	212	PHE	0	0.022	0.005	29.127	0.011	0.011	0.000	0.000	0.000	0.000
213	A	213	ALA	0	-0.016	-0.002	32.498	0.011	0.011	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.045	-0.035	28.792	0.023	0.023	0.000	0.000	0.000	0.000
215	A	215	ASN	0	0.021	0.010	30.317	0.009	0.009	0.000	0.000	0.000	0.000
216	A	216	VAL	0	0.028	0.059	34.271	0.007	0.007	0.000	0.000	0.000	0.000
217	A	217	THR	0	0.022	-0.008	37.741	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	218	ASN	0	-0.039	-0.025	40.300	0.002	0.002	0.000	0.000	0.000	0.000
219	A	219	GLN	0	0.076	0.022	41.033	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	220	ALA	0	0.039	0.020	41.040	-0.005	-0.005	0.000	0.000	0.000	0.000
221	A	221	ASP	-1	-0.816	-0.904	40.129	-0.106	-0.106	0.000	0.000	0.000	0.000
222	A	222	LYS	1	0.881	0.955	35.316	0.128	0.128	0.000	0.000	0.000	0.000
223	A	223	ASN	0	-0.062	-0.040	36.450	-0.010	-0.010	0.000	0.000	0.000	0.000
224	A	224	TYR	0	0.019	0.012	37.755	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	225	TRP	0	0.059	0.015	34.227	-0.006	-0.006	0.000	0.000	0.000	0.000
226	A	226	ARG	1	0.833	0.913	30.369	0.172	0.172	0.000	0.000	0.000	0.000
227	A	227	GLN	0	0.009	0.004	33.417	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	228	VAL	0	0.008	0.021	33.654	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	229	ALA	0	0.011	0.015	29.593	-0.005	-0.005	0.000	0.000	0.000	0.000
230	A	230	THR	0	-0.043	-0.025	30.544	-0.011	-0.011	0.000	0.000	0.000	0.000
231	A	231	LYS	1	0.893	0.934	32.074	0.113	0.113	0.000	0.000	0.000	0.000
232	A	232	SER	0	0.011	0.005	30.393	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	233	ARG	1	0.782	0.868	25.118	0.257	0.257	0.000	0.000	0.000	0.000
234	A	234	THR	0	-0.069	-0.031	28.947	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	235	LEU	0	0.004	0.030	31.663	0.003	0.003	0.000	0.000	0.000	0.000
236	A	236	LEU	0	0.022	0.004	26.072	0.001	0.001	0.000	0.000	0.000	0.000
237	A	237	LYS	1	0.907	0.956	26.764	0.194	0.194	0.000	0.000	0.000	0.000
238	A	238	ASN	0	0.011	0.003	28.480	0.003	0.003	0.000	0.000	0.000	0.000
239	A	239	HIS	0	0.005	0.007	29.269	0.001	0.001	0.000	0.000	0.000	0.000
240	A	240	PHE	0	0.015	-0.019	24.578	0.001	0.001	0.000	0.000	0.000	0.000
241	A	241	THR	0	-0.070	-0.030	27.972	0.005	0.005	0.000	0.000	0.000	0.000
242	A	242	LYS	1	0.894	0.956	29.880	0.111	0.111	0.000	0.000	0.000	0.000
243	A	243	VAL	0	-0.021	0.003	27.983	0.008	0.008	0.000	0.000	0.000	0.000
244	A	244	SER	0	-0.011	0.002	27.702	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	245	GLY	0	-0.038	-0.012	28.115	0.009	0.009	0.000	0.000	0.000	0.000
246	A	246	SER	0	-0.005	0.023	29.915	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	247	PRO	0	0.038	0.007	33.323	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	248	HIS	0	0.017	-0.013	31.618	0.001	0.001	0.000	0.000	0.000	0.000
249	A	249	TRP	0	-0.014	-0.009	28.422	-0.008	-0.008	0.000	0.000	0.000	0.000
250	A	250	ASN	0	-0.024	-0.023	24.501	-0.007	-0.007	0.000	0.000	0.000	0.000
251	A	251	LEU	0	-0.007	0.018	24.142	-0.022	-0.022	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.034	-0.009	25.515	0.009	0.009	0.000	0.000	0.000	0.000
253	A	253	THR	0	0.003	-0.018	28.539	0.002	0.002	0.000	0.000	0.000	0.000
254	A	254	PHE	0	-0.025	-0.001	31.755	-0.005	-0.005	0.000	0.000	0.000	0.000
255	A	255	LEU	0	-0.007	0.005	33.633	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	256	SER	0	-0.010	-0.021	34.460	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	ARG	1	0.910	0.961	36.583	0.087	0.087	0.000	0.000	0.000	0.000
258	A	258	LEU	0	0.028	0.010	37.472	-0.007	-0.007	0.000	0.000	0.000	0.000
259	A	259	ASP	-1	-0.862	-0.915	37.639	-0.103	-0.103	0.000	0.000	0.000	0.000
260	A	260	GLY	0	0.000	-0.008	34.330	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	261	SER	0	-0.051	-0.046	34.415	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	262	PRO	0	-0.007	0.001	33.844	0.001	0.001	0.000	0.000	0.000	0.000
263	A	263	VAL	0	-0.017	-0.001	36.411	0.007	0.007	0.000	0.000	0.000	0.000
264	A	264	ILE	0	-0.022	-0.013	38.681	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	265	GLY	0	0.006	0.008	40.702	0.004	0.004	0.000	0.000	0.000	0.000
266	A	266	TYR	0	0.001	-0.014	41.965	-0.005	-0.005	0.000	0.000	0.000	0.000
267	A	267	ILE	0	-0.031	-0.028	42.492	0.002	0.002	0.000	0.000	0.000	0.000
268	A	268	PHE	0	0.005	0.009	42.038	0.001	0.001	0.000	0.000	0.000	0.000
269	A	269	ASN	0	0.027	0.004	46.631	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	270	GLY	0	0.042	0.015	46.638	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	271	GLN	0	-0.061	-0.012	40.658	0.000	0.000	0.000	0.000	0.000	0.000
272	A	272	ALA	0	0.036	0.009	39.218	0.003	0.003	0.000	0.000	0.000	0.000
273	A	273	ASN	0	0.000	0.004	36.779	0.006	0.006	0.000	0.000	0.000	0.000
274	A	274	PRO	0	0.009	0.009	38.644	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.026	0.011	37.548	-0.005	-0.005	0.000	0.000	0.000	0.000
276	A	276	GLN	0	0.044	0.023	35.569	-0.008	-0.008	0.000	0.000	0.000	0.000
277	A	277	TRP	0	-0.020	-0.016	34.018	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	278	TYR	0	0.041	0.029	23.855	-0.004	-0.004	0.000	0.000	0.000	0.000
279	A	279	GLU	-1	-0.774	-0.910	30.538	-0.128	-0.128	0.000	0.000	0.000	0.000
280	A	280	PHE	0	0.038	0.012	29.363	-0.011	-0.011	0.000	0.000	0.000	0.000
281	A	281	ASN	0	-0.036	-0.014	28.916	-0.014	-0.014	0.000	0.000	0.000	0.000
282	A	282	ALA	0	0.005	0.003	28.633	-0.016	-0.016	0.000	0.000	0.000	0.000
283	A	283	TRP	0	-0.063	-0.037	24.628	-0.024	-0.024	0.000	0.000	0.000	0.000
284	A	284	ARG	1	0.914	0.948	23.660	0.155	0.155	0.000	0.000	0.000	0.000
285	A	285	VAL	0	0.010	0.026	24.184	-0.023	-0.023	0.000	0.000	0.000	0.000
286	A	286	ILE	0	0.013	-0.013	19.215	-0.019	-0.019	0.000	0.000	0.000	0.000
287	A	287	MET	0	-0.005	0.020	19.595	-0.042	-0.042	0.000	0.000	0.000	0.000
288	A	288	ASN	0	-0.004	-0.009	20.346	-0.053	-0.053	0.000	0.000	0.000	0.000
289	A	289	VAL	0	-0.042	-0.006	19.841	-0.011	-0.011	0.000	0.000	0.000	0.000
290	A	290	GLY	0	0.025	0.012	17.274	-0.024	-0.024	0.000	0.000	0.000	0.000
291	A	291	LEU	0	-0.024	-0.010	17.543	-0.058	-0.058	0.000	0.000	0.000	0.000
292	A	292	ASP	-1	-0.729	-0.867	19.601	-0.328	-0.328	0.000	0.000	0.000	0.000
293	A	293	ALA	0	0.004	0.011	17.003	0.003	0.003	0.000	0.000	0.000	0.000
294	A	294	HIS	0	-0.002	0.012	14.152	-0.091	-0.091	0.000	0.000	0.000	0.000
295	A	295	LEU	0	0.001	-0.001	16.476	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	296	MET	0	-0.054	-0.035	19.598	0.025	0.025	0.000	0.000	0.000	0.000
297	A	297	GLY	0	0.005	0.042	18.319	0.029	0.029	0.000	0.000	0.000	0.000
298	A	298	ALA	0	-0.022	-0.017	16.298	0.029	0.029	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.027	-0.026	18.221	0.015	0.015	0.000	0.000	0.000	0.000
300	A	300	ALA	0	-0.005	-0.015	19.684	-0.019	-0.019	0.000	0.000	0.000	0.000
301	A	301	TRP	0	0.032	0.000	20.781	0.000	0.000	0.000	0.000	0.000	0.000
302	A	302	HIS	0	0.048	0.023	19.026	0.004	0.004	0.000	0.000	0.000	0.000
303	A	303	LYS	1	0.989	0.998	15.137	0.450	0.450	0.000	0.000	0.000	0.000
304	A	304	SER	0	-0.036	-0.014	17.701	0.009	0.009	0.000	0.000	0.000	0.000
305	A	305	ALA	0	0.023	0.016	20.400	0.014	0.014	0.000	0.000	0.000	0.000
306	A	306	VAL	0	0.008	0.005	16.103	0.022	0.022	0.000	0.000	0.000	0.000
307	A	307	ASN	0	0.002	0.000	14.866	-0.024	-0.024	0.000	0.000	0.000	0.000
308	A	308	LYS	1	0.895	0.951	17.462	0.188	0.188	0.000	0.000	0.000	0.000
309	A	309	ALA	0	0.035	0.033	21.028	0.021	0.021	0.000	0.000	0.000	0.000
310	A	310	LEU	0	-0.019	-0.013	15.010	0.018	0.018	0.000	0.000	0.000	0.000
311	A	311	GLY	0	-0.009	-0.002	18.858	0.023	0.023	0.000	0.000	0.000	0.000
312	A	312	PHE	0	0.004	0.008	19.745	0.026	0.026	0.000	0.000	0.000	0.000
313	A	313	LEU	0	-0.009	-0.006	20.635	0.018	0.018	0.000	0.000	0.000	0.000
314	A	314	SER	0	0.002	-0.001	17.602	0.005	0.005	0.000	0.000	0.000	0.000
315	A	315	TYR	0	-0.001	0.003	20.413	0.023	0.023	0.000	0.000	0.000	0.000
316	A	316	ALA	0	0.003	0.000	23.570	0.014	0.014	0.000	0.000	0.000	0.000
317	A	317	LYS	1	0.821	0.932	18.997	0.089	0.089	0.000	0.000	0.000	0.000
318	A	318	THR	0	-0.085	-0.048	22.678	0.014	0.014	0.000	0.000	0.000	0.000
319	A	319	ASN	0	-0.026	0.003	25.089	0.015	0.015	0.000	0.000	0.000	0.000
320	A	320	ASN	0	-0.017	-0.010	27.481	0.003	0.003	0.000	0.000	0.000	0.000
321	A	321	SER	0	0.008	0.002	28.689	0.003	0.003	0.000	0.000	0.000	0.000
322	A	322	LYS	1	0.853	0.908	29.205	0.061	0.061	0.000	0.000	0.000	0.000
323	A	323	ASN	0	-0.013	0.009	22.718	-0.004	-0.004	0.000	0.000	0.000	0.000
324	A	324	CYS	0	-0.043	-0.037	23.775	-0.008	-0.008	0.000	0.000	0.000	0.000
325	A	325	TYR	0	0.066	0.042	19.119	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	326	GLU	-1	-0.772	-0.906	24.851	-0.074	-0.074	0.000	0.000	0.000	0.000
327	A	327	GLN	0	-0.006	-0.004	26.773	-0.021	-0.021	0.000	0.000	0.000	0.000
328	A	328	VAL	0	-0.004	0.011	28.553	-0.007	-0.007	0.000	0.000	0.000	0.000
329	A	329	TYR	0	-0.010	0.009	26.872	0.006	0.006	0.000	0.000	0.000	0.000
330	A	330	SER	0	0.042	0.006	31.304	-0.005	-0.005	0.000	0.000	0.000	0.000
331	A	331	TYR	0	-0.009	-0.007	33.979	0.006	0.006	0.000	0.000	0.000	0.000
332	A	332	GLY	0	0.024	0.019	30.342	0.005	0.005	0.000	0.000	0.000	0.000
333	A	333	GLY	0	0.012	0.015	31.116	0.003	0.003	0.000	0.000	0.000	0.000
334	A	334	ALA	0	-0.003	-0.006	30.947	-0.005	-0.005	0.000	0.000	0.000	0.000
335	A	335	GLN	0	-0.031	-0.027	32.429	0.008	0.008	0.000	0.000	0.000	0.000
336	A	336	ASN	0	-0.009	0.006	33.776	0.002	0.002	0.000	0.000	0.000	0.000
337	A	337	ARG	1	0.948	0.978	33.066	0.077	0.077	0.000	0.000	0.000	0.000
338	A	338	GLY	0	0.062	0.039	31.512	-0.005	-0.005	0.000	0.000	0.000	0.000
339	A	340	ALA	0	0.009	0.011	23.408	-0.002	-0.002	0.000	0.000	0.000	0.000
340	A	341	GLY	0	0.044	0.031	24.849	0.008	0.008	0.000	0.000	0.000	0.000
341	A	342	GLU	-1	-0.903	-0.972	22.327	-0.150	-0.150	0.000	0.000	0.000	0.000
342	A	343	GLY	0	0.009	-0.001	21.801	-0.029	-0.029	0.000	0.000	0.000	0.000
343	A	344	GLN	0	0.005	0.000	22.654	-0.015	-0.015	0.000	0.000	0.000	0.000
344	A	345	LYS	1	0.933	0.965	18.653	0.117	0.117	0.000	0.000	0.000	0.000
345	A	346	ALA	0	0.018	0.008	17.838	-0.049	-0.049	0.000	0.000	0.000	0.000
346	A	347	ALA	0	-0.008	-0.009	18.183	-0.056	-0.056	0.000	0.000	0.000	0.000
347	A	348	ASN	0	-0.005	-0.023	17.574	-0.046	-0.046	0.000	0.000	0.000	0.000
348	A	349	ALA	0	0.015	0.015	13.876	-0.053	-0.053	0.000	0.000	0.000	0.000
349	A	350	VAL	0	-0.031	-0.018	13.733	-0.125	-0.125	0.000	0.000	0.000	0.000
350	A	351	ALA	0	0.019	0.012	15.596	-0.061	-0.061	0.000	0.000	0.000	0.000
351	A	352	LEU	0	-0.008	0.002	10.351	-0.021	-0.021	0.000	0.000	0.000	0.000
352	A	353	LEU	0	-0.069	-0.023	11.594	-0.157	-0.157	0.000	0.000	0.000	0.000
353	A	354	ALA	0	-0.003	-0.005	13.223	0.001	0.001	0.000	0.000	0.000	0.000
354	A	355	SER	0	-0.047	-0.009	11.782	0.062	0.062	0.000	0.000	0.000	0.000
355	A	356	THR	0	0.015	-0.004	10.710	-0.116	-0.116	0.000	0.000	0.000	0.000
356	A	357	ASN	0	-0.031	-0.007	10.574	0.087	0.087	0.000	0.000	0.000	0.000
357	A	358	ALA	0	0.089	0.027	5.576	-0.071	-0.071	0.000	0.000	0.000	0.000
358	A	359	GLY	0	0.017	0.017	7.504	0.029	0.029	0.000	0.000	0.000	0.000
359	A	360	GLN	0	0.021	-0.003	10.170	-0.060	-0.060	0.000	0.000	0.000	0.000
360	A	361	ALA	0	0.042	0.012	7.732	0.014	0.014	0.000	0.000	0.000	0.000
361	A	362	ASN	0	0.000	-0.008	7.642	0.007	0.007	0.000	0.000	0.000	0.000
362	A	363	GLU	-1	-0.913	-0.952	8.779	-0.101	-0.101	0.000	0.000	0.000	0.000
363	A	364	PHE	0	0.033	0.001	12.572	0.001	0.001	0.000	0.000	0.000	0.000
364	A	365	PHE	0	0.002	-0.002	9.370	-0.042	-0.042	0.000	0.000	0.000	0.000
365	A	366	ASN	0	0.022	0.012	9.123	-0.037	-0.037	0.000	0.000	0.000	0.000
366	A	367	GLU	-1	-0.907	-0.955	12.270	-0.100	-0.100	0.000	0.000	0.000	0.000
367	A	368	PHE	0	-0.015	0.001	14.077	0.021	0.021	0.000	0.000	0.000	0.000
368	A	369	TRP	0	0.004	-0.020	12.530	-0.012	-0.012	0.000	0.000	0.000	0.000
369	A	370	SER	0	-0.064	-0.037	14.603	0.042	0.042	0.000	0.000	0.000	0.000
370	A	371	LEU	0	-0.026	0.010	16.987	0.030	0.030	0.000	0.000	0.000	0.000
371	A	372	SER	0	-0.006	-0.003	19.815	-0.003	-0.003	0.000	0.000	0.000	0.000
372	A	373	GLN	0	-0.016	-0.015	22.596	-0.005	-0.005	0.000	0.000	0.000	0.000
373	A	374	PRO	0	-0.004	-0.005	23.515	0.015	0.015	0.000	0.000	0.000	0.000
374	A	375	THR	0	0.007	0.000	26.649	0.004	0.004	0.000	0.000	0.000	0.000
375	A	376	GLY	0	0.029	0.014	30.168	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	377	ASP	-1	-0.852	-0.934	33.552	-0.070	-0.070	0.000	0.000	0.000	0.000
377	A	378	TYR	0	0.025	0.013	31.744	-0.003	-0.003	0.000	0.000	0.000	0.000
378	A	379	ARG	1	0.821	0.914	29.640	0.079	0.079	0.000	0.000	0.000	0.000
379	A	380	TYR	0	0.085	0.060	29.574	-0.013	-0.013	0.000	0.000	0.000	0.000
380	A	381	TYR	0	-0.011	-0.013	28.328	-0.016	-0.016	0.000	0.000	0.000	0.000
381	A	382	ASN	0	0.055	0.014	26.361	-0.027	-0.027	0.000	0.000	0.000	0.000
382	A	383	GLY	0	0.039	0.009	25.044	-0.019	-0.019	0.000	0.000	0.000	0.000
383	A	384	SER	0	-0.034	-0.021	25.394	-0.013	-0.013	0.000	0.000	0.000	0.000
384	A	385	LEU	0	-0.010	-0.006	23.330	-0.019	-0.019	0.000	0.000	0.000	0.000
385	A	386	TYR	0	0.001	0.006	19.136	-0.038	-0.038	0.000	0.000	0.000	0.000
386	A	387	MET	0	0.013	0.019	20.404	-0.027	-0.027	0.000	0.000	0.000	0.000
387	A	388	LEU	0	0.022	0.010	20.995	-0.032	-0.032	0.000	0.000	0.000	0.000
388	A	389	ALA	0	0.000	0.002	17.463	-0.045	-0.045	0.000	0.000	0.000	0.000
389	A	390	MET	0	-0.001	0.009	15.766	-0.088	-0.088	0.000	0.000	0.000	0.000
390	A	391	LEU	0	0.022	0.040	16.200	-0.056	-0.056	0.000	0.000	0.000	0.000
391	A	392	HIS	1	0.841	0.908	16.304	0.395	0.395	0.000	0.000	0.000	0.000
392	A	393	VAL	0	-0.017	0.009	11.779	-0.096	-0.096	0.000	0.000	0.000	0.000
393	A	394	SER	0	-0.033	-0.022	11.249	-0.152	-0.152	0.000	0.000	0.000	0.000
394	A	395	GLY	0	0.020	0.013	13.151	0.024	0.024	0.000	0.000	0.000	0.000
395	A	396	ASN	0	-0.064	-0.052	14.306	0.090	0.090	0.000	0.000	0.000	0.000
396	A	397	PHE	0	-0.032	-0.009	17.556	0.052	0.052	0.000	0.000	0.000	0.000
397	A	398	LYS	1	0.927	0.957	17.797	0.366	0.366	0.000	0.000	0.000	0.000
398	A	399	PHE	0	-0.009	-0.007	21.118	0.022	0.022	0.000	0.000	0.000	0.000
399	A	400	TYR	0	0.013	0.003	22.703	-0.005	-0.005	0.000	0.000	0.000	0.000
400	A	401	ASN	0	0.033	0.048	26.743	0.007	0.007	0.000	0.000	0.000	0.000
401	A	402	ASN	0	0.011	0.016	29.388	0.010	0.010	0.000	0.000	0.000	0.000
402	A	403	THR	0	-0.001	0.009	32.780	0.000	0.000	0.000	0.000	0.000	0.000

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