FMO DATABASE

FMODB ID: LJ159

Calculation Name: 3DQQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3DQQ

Chain ID: A

ChEMBL ID:

UniProt ID: Q8ZMG5

Base Structure: X-ray

Registration Date: 2023-06-20

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	421
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6939481.320003
FMO2-HF: Nuclear repulsion	6780424.504434
FMO2-HF: Total energy	-159056.815569
FMO2-MP2: Total energy	-159515.663737

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:0:GLY)

Summations of interaction energy for fragment #1(A:0:GLY)

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.
-0.515	0.855	0.021	-0.533	-0.858	0

Interaction energy analysis for fragmet #1(A:0:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.042 / q_NPA : 0.008

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	2	LEU	0	0.065	0.034	3.832	0.432	1.277	-0.008	-0.338	-0.499	0.001
4	A	3	LYS	1	0.919	0.954	6.410	1.260	1.260	0.000	0.000	0.000	0.000
5	A	4	ILE	0	0.027	0.012	9.645	0.188	0.188	0.000	0.000	0.000	0.000
6	A	5	GLY	0	0.048	0.012	11.132	-0.152	-0.152	0.000	0.000	0.000	0.000
7	A	6	VAL	0	-0.037	-0.027	12.751	0.121	0.121	0.000	0.000	0.000	0.000
8	A	7	ILE	0	-0.013	0.001	16.000	-0.024	-0.024	0.000	0.000	0.000	0.000
9	A	8	ALA	0	0.026	0.002	18.489	0.035	0.035	0.000	0.000	0.000	0.000
10	A	9	ASP	-1	-0.814	-0.893	21.096	-0.230	-0.230	0.000	0.000	0.000	0.000
11	A	10	ASP	-1	-0.817	-0.919	23.692	-0.197	-0.197	0.000	0.000	0.000	0.000
12	A	11	PHE	0	0.044	0.026	22.109	-0.021	-0.021	0.000	0.000	0.000	0.000
13	A	12	THR	0	0.014	-0.010	23.238	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	13	GLY	0	-0.013	-0.014	24.312	0.002	0.002	0.000	0.000	0.000	0.000
15	A	14	ALA	0	-0.014	-0.001	19.317	-0.018	-0.018	0.000	0.000	0.000	0.000
16	A	15	THR	0	0.020	0.011	19.566	-0.017	-0.017	0.000	0.000	0.000	0.000
17	A	16	ASP	-1	-0.884	-0.945	20.860	-0.200	-0.200	0.000	0.000	0.000	0.000
18	A	17	ILE	0	-0.034	-0.018	18.394	0.004	0.004	0.000	0.000	0.000	0.000
19	A	18	ALA	0	0.033	0.002	16.126	-0.014	-0.014	0.000	0.000	0.000	0.000
20	A	19	SER	0	0.002	0.011	17.211	0.003	0.003	0.000	0.000	0.000	0.000
21	A	20	PHE	0	-0.010	-0.003	19.758	0.019	0.019	0.000	0.000	0.000	0.000
22	A	21	LEU	0	-0.004	0.001	14.076	0.012	0.012	0.000	0.000	0.000	0.000
23	A	22	VAL	0	0.004	0.015	14.601	0.017	0.017	0.000	0.000	0.000	0.000
24	A	23	GLU	-1	-0.856	-0.922	16.691	-0.109	-0.109	0.000	0.000	0.000	0.000
25	A	24	ASN	0	-0.081	-0.044	18.668	0.045	0.045	0.000	0.000	0.000	0.000
26	A	25	GLY	0	0.017	0.000	16.421	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	26	MET	0	-0.004	0.017	11.520	-0.023	-0.023	0.000	0.000	0.000	0.000
28	A	27	PRO	0	-0.013	0.013	9.670	-0.016	-0.016	0.000	0.000	0.000	0.000
29	A	28	THR	0	0.008	-0.004	10.296	-0.177	-0.177	0.000	0.000	0.000	0.000
30	A	29	VAL	0	0.022	0.017	9.782	0.112	0.112	0.000	0.000	0.000	0.000
31	A	30	GLN	0	-0.025	-0.015	12.017	-0.065	-0.065	0.000	0.000	0.000	0.000
32	A	31	ILE	0	-0.021	-0.020	11.167	0.021	0.021	0.000	0.000	0.000	0.000
33	A	32	ASN	0	-0.047	-0.033	15.491	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	33	ASP	-1	-0.836	-0.921	19.167	-0.283	-0.283	0.000	0.000	0.000	0.000
35	A	34	VAL	0	-0.065	-0.033	17.088	-0.053	-0.053	0.000	0.000	0.000	0.000
36	A	35	PRO	0	-0.007	-0.004	13.316	0.039	0.039	0.000	0.000	0.000	0.000
37	A	36	THR	0	-0.003	-0.001	15.421	-0.011	-0.011	0.000	0.000	0.000	0.000
38	A	37	GLY	0	-0.014	0.001	12.744	0.030	0.030	0.000	0.000	0.000	0.000
39	A	38	THR	0	0.020	0.002	7.111	-0.068	-0.068	0.000	0.000	0.000	0.000
40	A	39	GLN	0	-0.048	-0.027	3.370	0.899	1.424	0.029	-0.195	-0.359	-0.001
41	A	40	PRO	0	-0.025	-0.008	6.183	0.047	0.047	0.000	0.000	0.000	0.000
42	A	41	GLU	-1	-0.889	-0.948	5.174	0.097	0.097	0.000	0.000	0.000	0.000
43	A	42	GLY	0	-0.012	-0.021	5.951	-0.122	-0.122	0.000	0.000	0.000	0.000
44	A	43	CYS	0	-0.122	-0.050	5.918	0.007	0.007	0.000	0.000	0.000	0.000
45	A	44	ASP	-1	-0.767	-0.874	5.545	-1.080	-1.080	0.000	0.000	0.000	0.000
46	A	45	ALA	0	-0.019	-0.009	7.520	-0.181	-0.181	0.000	0.000	0.000	0.000
47	A	46	VAL	0	0.025	0.007	8.287	0.019	0.019	0.000	0.000	0.000	0.000
48	A	47	VAL	0	-0.034	-0.012	10.948	0.047	0.047	0.000	0.000	0.000	0.000
49	A	48	ILE	0	0.006	0.000	13.641	0.027	0.027	0.000	0.000	0.000	0.000
50	A	49	SER	0	-0.043	-0.019	16.331	0.048	0.048	0.000	0.000	0.000	0.000
51	A	50	LEU	0	0.018	0.012	19.932	0.009	0.009	0.000	0.000	0.000	0.000
52	A	51	LYS	1	0.963	0.970	22.724	0.218	0.218	0.000	0.000	0.000	0.000
53	A	52	THR	0	0.035	-0.001	24.673	0.013	0.013	0.000	0.000	0.000	0.000
54	A	53	ARG	1	0.835	0.921	27.305	0.201	0.201	0.000	0.000	0.000	0.000
55	A	54	SER	0	0.019	-0.001	29.439	0.005	0.005	0.000	0.000	0.000	0.000
56	A	55	CYS	0	-0.036	0.033	30.111	0.004	0.004	0.000	0.000	0.000	0.000
57	A	56	PRO	0	0.059	0.038	32.609	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	57	ALA	0	0.127	0.062	31.429	-0.012	-0.012	0.000	0.000	0.000	0.000
59	A	58	GLN	0	-0.043	-0.029	29.943	-0.022	-0.022	0.000	0.000	0.000	0.000
60	A	59	GLU	-1	-0.865	-0.939	28.434	-0.188	-0.188	0.000	0.000	0.000	0.000
61	A	60	ALA	0	0.046	0.019	26.949	-0.019	-0.019	0.000	0.000	0.000	0.000
62	A	61	ILE	0	-0.018	0.000	25.322	-0.027	-0.027	0.000	0.000	0.000	0.000
63	A	62	LYS	1	0.889	0.946	24.359	0.181	0.181	0.000	0.000	0.000	0.000
64	A	63	GLN	0	0.065	0.039	22.865	-0.019	-0.019	0.000	0.000	0.000	0.000
65	A	64	SER	0	-0.008	-0.022	21.006	-0.042	-0.042	0.000	0.000	0.000	0.000
66	A	65	LEU	0	-0.016	-0.013	19.628	-0.047	-0.047	0.000	0.000	0.000	0.000
67	A	66	ALA	0	-0.003	0.011	18.865	-0.035	-0.035	0.000	0.000	0.000	0.000
68	A	67	ALA	0	0.016	0.006	16.601	-0.057	-0.057	0.000	0.000	0.000	0.000
69	A	68	LEU	0	0.013	0.007	14.981	-0.099	-0.099	0.000	0.000	0.000	0.000
70	A	69	VAL	0	-0.048	-0.022	14.475	-0.077	-0.077	0.000	0.000	0.000	0.000
71	A	70	TRP	0	-0.017	-0.013	9.365	-0.138	-0.138	0.000	0.000	0.000	0.000
72	A	71	LEU	0	0.059	0.018	10.506	-0.189	-0.189	0.000	0.000	0.000	0.000
73	A	72	LYS	1	0.881	0.930	9.700	0.228	0.228	0.000	0.000	0.000	0.000
74	A	73	LYS	1	0.878	0.959	9.867	0.555	0.555	0.000	0.000	0.000	0.000
75	A	74	GLN	0	-0.005	0.003	5.903	-0.281	-0.281	0.000	0.000	0.000	0.000
76	A	75	GLY	0	-0.029	-0.007	5.208	-1.076	-1.076	0.000	0.000	0.000	0.000
77	A	76	CYS	0	-0.084	-0.029	7.350	0.011	0.011	0.000	0.000	0.000	0.000
78	A	77	GLN	0	-0.044	-0.007	9.042	0.262	0.262	0.000	0.000	0.000	0.000
79	A	78	GLN	0	-0.036	-0.020	11.372	0.156	0.156	0.000	0.000	0.000	0.000
80	A	79	VAL	0	-0.005	-0.003	13.877	-0.089	-0.089	0.000	0.000	0.000	0.000
81	A	80	TYR	0	-0.043	-0.064	16.046	0.076	0.076	0.000	0.000	0.000	0.000
82	A	81	PHE	0	-0.026	-0.005	18.449	-0.019	-0.019	0.000	0.000	0.000	0.000
83	A	82	LYS	1	0.856	0.931	20.749	0.284	0.284	0.000	0.000	0.000	0.000
84	A	83	TYR	0	0.070	0.025	22.364	0.008	0.008	0.000	0.000	0.000	0.000
85	A	84	CYS	0	-0.076	-0.053	25.942	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	85	SER	0	-0.015	-0.021	28.625	0.007	0.007	0.000	0.000	0.000	0.000
87	A	86	THR	0	-0.094	-0.114	30.030	0.006	0.006	0.000	0.000	0.000	0.000
88	A	87	PHE	0	0.024	-0.002	30.613	0.006	0.006	0.000	0.000	0.000	0.000
89	A	88	ASP	-1	-0.803	-0.828	31.863	-0.142	-0.142	0.000	0.000	0.000	0.000
90	A	89	SER	0	-0.029	-0.021	32.012	-0.010	-0.010	0.000	0.000	0.000	0.000
91	A	90	THR	0	0.064	0.028	34.366	0.008	0.008	0.000	0.000	0.000	0.000
92	A	91	ALA	0	0.008	-0.012	36.571	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	92	GLU	-1	-0.955	-0.983	37.204	-0.110	-0.110	0.000	0.000	0.000	0.000
94	A	93	GLY	0	-0.013	0.023	33.303	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	94	ASN	0	-0.002	-0.054	29.466	0.013	0.013	0.000	0.000	0.000	0.000
96	A	95	ILE	0	0.011	-0.001	28.351	-0.015	-0.015	0.000	0.000	0.000	0.000
97	A	96	GLY	0	0.004	0.011	28.729	-0.013	-0.013	0.000	0.000	0.000	0.000
98	A	97	PRO	0	0.017	0.002	29.810	-0.009	-0.009	0.000	0.000	0.000	0.000
99	A	98	VAL	0	-0.015	-0.004	24.194	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	99	THR	0	-0.004	-0.019	25.150	-0.025	-0.025	0.000	0.000	0.000	0.000
101	A	100	ASP	-1	-0.712	-0.835	25.596	-0.184	-0.184	0.000	0.000	0.000	0.000
102	A	101	ALA	0	-0.020	-0.007	25.442	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	102	LEU	0	-0.021	-0.014	19.791	-0.014	-0.014	0.000	0.000	0.000	0.000
104	A	103	MET	0	-0.062	-0.022	21.909	-0.011	-0.011	0.000	0.000	0.000	0.000
105	A	104	VAL	0	0.016	0.019	23.787	0.001	0.001	0.000	0.000	0.000	0.000
106	A	105	ALA	0	-0.011	-0.009	20.375	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	106	LEU	0	-0.105	-0.059	16.553	-0.028	-0.028	0.000	0.000	0.000	0.000
108	A	107	ASP	-1	-0.950	-0.954	20.188	-0.188	-0.188	0.000	0.000	0.000	0.000
109	A	108	THR	0	0.000	0.016	22.329	0.017	0.017	0.000	0.000	0.000	0.000
110	A	109	SER	0	0.004	-0.023	24.208	0.010	0.010	0.000	0.000	0.000	0.000
111	A	110	PHE	0	-0.033	-0.022	26.488	0.013	0.013	0.000	0.000	0.000	0.000
112	A	111	THR	0	-0.066	-0.025	23.886	-0.021	-0.021	0.000	0.000	0.000	0.000
113	A	112	VAL	0	0.025	0.021	24.690	0.017	0.017	0.000	0.000	0.000	0.000
114	A	113	ILE	0	0.027	0.035	26.317	-0.017	-0.017	0.000	0.000	0.000	0.000
115	A	114	SER	0	-0.045	-0.051	26.075	0.020	0.020	0.000	0.000	0.000	0.000
116	A	115	PRO	0	0.061	0.011	26.995	-0.012	-0.012	0.000	0.000	0.000	0.000
117	A	116	ALA	0	-0.044	0.014	29.157	0.000	0.000	0.000	0.000	0.000	0.000
118	A	117	LEU	0	0.073	0.022	26.486	-0.013	-0.013	0.000	0.000	0.000	0.000
119	A	118	PRO	0	0.002	0.004	29.638	0.008	0.008	0.000	0.000	0.000	0.000
120	A	119	VAL	0	0.030	0.040	29.328	0.008	0.008	0.000	0.000	0.000	0.000
121	A	120	ASN	0	-0.012	-0.002	29.762	0.008	0.008	0.000	0.000	0.000	0.000
122	A	121	GLY	0	0.022	0.004	32.847	0.001	0.001	0.000	0.000	0.000	0.000
123	A	122	ARG	1	0.857	0.932	31.927	0.132	0.132	0.000	0.000	0.000	0.000
124	A	123	THR	0	-0.032	-0.010	33.092	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	124	VAL	0	0.031	0.013	33.057	0.000	0.000	0.000	0.000	0.000	0.000
126	A	125	TYR	0	0.002	0.006	35.684	0.001	0.001	0.000	0.000	0.000	0.000
127	A	126	GLN	0	0.004	-0.017	38.574	0.001	0.001	0.000	0.000	0.000	0.000
128	A	127	GLY	0	0.017	0.015	36.468	0.001	0.001	0.000	0.000	0.000	0.000
129	A	128	TYR	0	-0.023	-0.022	37.556	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	129	LEU	0	-0.017	-0.001	34.088	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	130	PHE	0	-0.025	-0.015	37.233	0.006	0.006	0.000	0.000	0.000	0.000
132	A	131	VAL	0	0.011	-0.005	36.845	-0.007	-0.007	0.000	0.000	0.000	0.000
133	A	132	MET	0	-0.040	-0.025	37.185	0.006	0.006	0.000	0.000	0.000	0.000
134	A	133	ASN	0	-0.017	-0.015	39.947	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	134	HIS	0	0.047	0.034	42.423	0.003	0.003	0.000	0.000	0.000	0.000
136	A	135	LEU	0	0.047	0.021	41.639	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	136	LEU	0	0.032	0.015	37.460	0.002	0.002	0.000	0.000	0.000	0.000
138	A	137	ALA	0	-0.004	0.029	40.499	0.001	0.001	0.000	0.000	0.000	0.000
139	A	138	GLU	-1	-0.986	-0.985	43.503	-0.066	-0.066	0.000	0.000	0.000	0.000
140	A	139	SER	0	-0.027	-0.024	41.042	0.001	0.001	0.000	0.000	0.000	0.000
141	A	140	GLY	0	0.030	-0.009	42.219	0.001	0.001	0.000	0.000	0.000	0.000
142	A	141	MET	0	-0.011	-0.010	36.996	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	142	ARG	1	0.892	0.959	40.409	0.072	0.072	0.000	0.000	0.000	0.000
144	A	143	HIS	0	-0.036	-0.026	43.559	0.001	0.001	0.000	0.000	0.000	0.000
145	A	144	HIS	0	0.006	0.013	35.752	0.004	0.004	0.000	0.000	0.000	0.000
146	A	145	PRO	0	0.019	-0.005	39.635	0.001	0.001	0.000	0.000	0.000	0.000
147	A	146	ILE	0	-0.041	-0.003	35.998	0.002	0.002	0.000	0.000	0.000	0.000
148	A	147	ASN	0	-0.049	-0.033	35.124	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	148	PRO	0	0.002	0.027	38.424	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	149	MET	0	0.001	0.003	36.320	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	150	THR	0	-0.033	-0.036	40.751	0.003	0.003	0.000	0.000	0.000	0.000
152	A	151	ASP	-1	-0.743	-0.877	42.015	-0.088	-0.088	0.000	0.000	0.000	0.000
153	A	152	SER	0	0.016	0.013	40.124	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	153	TYR	0	-0.030	-0.010	39.384	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	154	LEU	0	0.008	0.011	33.448	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	155	PRO	0	0.025	-0.004	36.326	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	156	ARG	1	0.895	0.945	37.332	0.088	0.088	0.000	0.000	0.000	0.000
158	A	157	LEU	0	-0.027	-0.008	36.603	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	158	MET	0	-0.059	-0.027	29.739	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	159	GLU	-1	-0.844	-0.940	35.237	-0.109	-0.109	0.000	0.000	0.000	0.000
161	A	160	ALA	0	-0.066	-0.019	37.480	0.002	0.002	0.000	0.000	0.000	0.000
162	A	161	GLN	0	0.016	0.029	32.828	-0.012	-0.012	0.000	0.000	0.000	0.000
163	A	162	ALA	0	0.008	-0.009	32.541	-0.009	-0.009	0.000	0.000	0.000	0.000
164	A	163	GLN	0	-0.058	-0.010	32.563	0.001	0.001	0.000	0.000	0.000	0.000
165	A	164	GLY	0	-0.034	-0.014	34.089	0.007	0.007	0.000	0.000	0.000	0.000
166	A	165	ARG	1	0.908	0.964	35.214	0.098	0.098	0.000	0.000	0.000	0.000
167	A	166	CYS	0	-0.034	-0.009	34.534	-0.011	-0.011	0.000	0.000	0.000	0.000
168	A	167	GLY	0	0.018	0.020	34.625	0.007	0.007	0.000	0.000	0.000	0.000
169	A	168	VAL	0	-0.016	-0.024	35.280	-0.006	-0.006	0.000	0.000	0.000	0.000
170	A	169	ILE	0	-0.030	-0.005	31.900	0.004	0.004	0.000	0.000	0.000	0.000
171	A	170	PRO	0	0.040	0.020	34.809	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	171	ALA	0	0.013	-0.012	35.699	0.000	0.000	0.000	0.000	0.000	0.000
173	A	172	GLN	0	0.038	0.004	36.599	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	173	THR	0	0.008	0.007	34.559	0.002	0.002	0.000	0.000	0.000	0.000
175	A	174	LEU	0	-0.017	-0.003	31.099	0.000	0.000	0.000	0.000	0.000	0.000
176	A	175	ASP	-1	-0.868	-0.925	33.742	-0.080	-0.080	0.000	0.000	0.000	0.000
177	A	176	GLU	-1	-0.966	-0.975	36.325	-0.063	-0.063	0.000	0.000	0.000	0.000
178	A	177	GLY	0	0.005	0.016	32.646	0.004	0.004	0.000	0.000	0.000	0.000
179	A	178	VAL	0	0.036	0.016	27.521	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	179	ALA	0	-0.032	-0.019	30.217	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	180	ALA	0	0.052	0.035	32.222	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	181	THR	0	0.041	-0.007	30.094	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	182	ARG	1	0.958	0.974	27.260	0.094	0.094	0.000	0.000	0.000	0.000
184	A	183	ALA	0	-0.034	-0.006	30.361	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	184	ALA	0	-0.001	-0.011	33.749	0.001	0.001	0.000	0.000	0.000	0.000
186	A	185	LEU	0	0.013	0.009	27.799	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	186	SER	0	-0.023	-0.015	31.343	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	187	ARG	1	0.930	0.979	32.330	0.082	0.082	0.000	0.000	0.000	0.000
189	A	188	LEU	0	0.027	0.021	33.482	0.002	0.002	0.000	0.000	0.000	0.000
190	A	189	GLN	0	-0.003	-0.002	28.465	-0.005	-0.005	0.000	0.000	0.000	0.000
191	A	190	GLN	0	-0.028	-0.018	33.136	0.004	0.004	0.000	0.000	0.000	0.000
192	A	191	GLU	-1	-0.946	-0.972	35.900	-0.080	-0.080	0.000	0.000	0.000	0.000
193	A	192	GLY	0	-0.011	-0.008	35.739	0.003	0.003	0.000	0.000	0.000	0.000
194	A	193	TYR	0	-0.114	-0.042	34.397	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	194	ARG	1	0.927	0.982	28.759	0.174	0.174	0.000	0.000	0.000	0.000
196	A	195	TYR	0	-0.041	-0.075	29.162	-0.010	-0.010	0.000	0.000	0.000	0.000
197	A	196	ALA	0	-0.004	0.015	30.201	0.014	0.014	0.000	0.000	0.000	0.000
198	A	197	VAL	0	0.023	0.009	30.396	-0.013	-0.013	0.000	0.000	0.000	0.000
199	A	198	LEU	0	-0.033	-0.023	27.595	0.008	0.008	0.000	0.000	0.000	0.000
200	A	199	ASP	-1	-0.745	-0.860	31.527	-0.108	-0.108	0.000	0.000	0.000	0.000
201	A	200	ALA	0	-0.013	-0.031	30.725	-0.006	-0.006	0.000	0.000	0.000	0.000
202	A	201	LEU	0	-0.041	-0.022	32.828	0.002	0.002	0.000	0.000	0.000	0.000
203	A	202	ASN	0	-0.002	-0.022	33.265	0.000	0.000	0.000	0.000	0.000	0.000
204	A	203	GLU	-1	-0.821	-0.923	28.403	-0.122	-0.122	0.000	0.000	0.000	0.000
205	A	204	ARG	1	0.927	0.967	28.668	0.076	0.076	0.000	0.000	0.000	0.000
206	A	205	HIS	0	0.014	0.009	29.753	-0.008	-0.008	0.000	0.000	0.000	0.000
207	A	206	LEU	0	0.002	0.005	25.961	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	207	GLU	-1	-0.871	-0.931	25.031	-0.131	-0.131	0.000	0.000	0.000	0.000
209	A	208	ILE	0	-0.013	0.002	25.362	-0.006	-0.006	0.000	0.000	0.000	0.000
210	A	209	GLN	0	0.010	0.023	25.991	-0.019	-0.019	0.000	0.000	0.000	0.000
211	A	210	GLY	0	0.019	0.010	22.183	-0.013	-0.013	0.000	0.000	0.000	0.000
212	A	211	GLU	-1	-0.953	-0.987	21.706	-0.127	-0.127	0.000	0.000	0.000	0.000
213	A	212	VAL	0	-0.105	-0.050	23.444	0.004	0.004	0.000	0.000	0.000	0.000
214	A	213	LEU	0	-0.045	-0.036	22.117	0.000	0.000	0.000	0.000	0.000	0.000
215	A	214	ARG	1	0.814	0.919	17.060	0.181	0.181	0.000	0.000	0.000	0.000
216	A	215	ASP	-1	-0.798	-0.892	17.235	-0.315	-0.315	0.000	0.000	0.000	0.000
217	A	216	ALA	0	-0.024	0.004	18.555	0.007	0.007	0.000	0.000	0.000	0.000
218	A	217	PRO	0	0.057	0.022	17.299	-0.049	-0.049	0.000	0.000	0.000	0.000
219	A	218	LEU	0	-0.016	-0.011	17.451	-0.059	-0.059	0.000	0.000	0.000	0.000
220	A	219	VAL	0	-0.019	0.011	20.004	0.045	0.045	0.000	0.000	0.000	0.000
221	A	220	THR	0	0.002	-0.015	21.411	-0.020	-0.020	0.000	0.000	0.000	0.000
222	A	221	GLY	0	0.064	0.025	23.801	0.021	0.021	0.000	0.000	0.000	0.000
223	A	222	GLY	0	0.012	0.029	24.390	-0.013	-0.013	0.000	0.000	0.000	0.000
224	A	223	SER	0	0.022	0.003	22.511	-0.029	-0.029	0.000	0.000	0.000	0.000
225	A	224	GLY	0	0.006	0.014	22.893	-0.006	-0.006	0.000	0.000	0.000	0.000
226	A	225	LEU	0	0.036	0.012	22.024	0.004	0.004	0.000	0.000	0.000	0.000
227	A	226	ALA	0	0.044	0.023	18.615	-0.009	-0.009	0.000	0.000	0.000	0.000
228	A	227	MET	0	-0.013	0.007	19.270	-0.008	-0.008	0.000	0.000	0.000	0.000
229	A	228	GLY	0	0.008	0.012	21.083	0.008	0.008	0.000	0.000	0.000	0.000
230	A	229	LEU	0	-0.017	-0.021	17.600	0.012	0.012	0.000	0.000	0.000	0.000
231	A	230	ALA	0	-0.015	-0.006	16.486	-0.011	-0.011	0.000	0.000	0.000	0.000
232	A	231	ARG	1	0.837	0.896	17.496	0.159	0.159	0.000	0.000	0.000	0.000
233	A	232	GLN	0	0.007	0.004	18.575	0.049	0.049	0.000	0.000	0.000	0.000
234	A	233	TRP	0	-0.041	-0.033	13.723	0.015	0.015	0.000	0.000	0.000	0.000
235	A	234	ALA	0	0.025	0.017	15.537	0.029	0.029	0.000	0.000	0.000	0.000
236	A	235	LYS	1	0.846	0.934	17.643	0.150	0.150	0.000	0.000	0.000	0.000
237	A	236	HIS	0	-0.030	-0.011	16.521	0.033	0.033	0.000	0.000	0.000	0.000
238	A	237	GLY	0	-0.037	-0.005	17.250	0.038	0.038	0.000	0.000	0.000	0.000
239	A	238	VAL	0	0.044	0.019	15.232	-0.026	-0.026	0.000	0.000	0.000	0.000
240	A	239	SER	0	-0.027	-0.014	16.111	0.047	0.047	0.000	0.000	0.000	0.000
241	A	240	GLN	0	-0.036	-0.020	9.592	0.066	0.066	0.000	0.000	0.000	0.000
242	A	241	ALA	0	-0.027	-0.020	13.549	-0.041	-0.041	0.000	0.000	0.000	0.000
243	A	242	ARG	1	0.887	0.947	14.274	0.076	0.076	0.000	0.000	0.000	0.000
244	A	243	SER	0	0.023	-0.024	15.483	-0.007	-0.007	0.000	0.000	0.000	0.000
245	A	244	ALA	0	0.000	0.013	12.715	0.004	0.004	0.000	0.000	0.000	0.000
246	A	245	GLY	0	0.058	0.033	14.693	-0.010	-0.010	0.000	0.000	0.000	0.000
247	A	246	TYR	0	-0.036	-0.029	17.255	0.000	0.000	0.000	0.000	0.000	0.000
248	A	247	PRO	0	-0.028	0.010	20.223	0.002	0.002	0.000	0.000	0.000	0.000
249	A	248	LEU	0	0.020	0.012	19.913	0.018	0.018	0.000	0.000	0.000	0.000
250	A	249	SER	0	0.051	0.024	23.371	0.000	0.000	0.000	0.000	0.000	0.000
251	A	250	GLY	0	0.026	-0.007	26.778	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	251	ARG	1	0.937	0.963	29.464	0.024	0.024	0.000	0.000	0.000	0.000
253	A	252	ALA	0	0.046	0.021	30.413	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	253	VAL	0	-0.002	-0.002	31.453	0.005	0.005	0.000	0.000	0.000	0.000
255	A	254	VAL	0	-0.004	0.006	32.193	-0.006	-0.006	0.000	0.000	0.000	0.000
256	A	255	LEU	0	-0.004	-0.002	31.814	0.005	0.005	0.000	0.000	0.000	0.000
257	A	256	SER	0	-0.017	-0.022	33.952	-0.008	-0.008	0.000	0.000	0.000	0.000
258	A	257	GLY	0	0.094	0.034	35.662	0.005	0.005	0.000	0.000	0.000	0.000
259	A	258	SER	0	-0.103	-0.070	35.755	0.000	0.000	0.000	0.000	0.000	0.000
260	A	259	CYS	0	0.018	0.007	37.610	0.003	0.003	0.000	0.000	0.000	0.000
261	A	260	SER	0	-0.042	0.006	37.741	0.004	0.004	0.000	0.000	0.000	0.000
262	A	261	GLN	0	0.067	0.019	40.597	0.001	0.001	0.000	0.000	0.000	0.000
263	A	262	MET	0	0.000	0.050	37.187	0.004	0.004	0.000	0.000	0.000	0.000
264	A	263	THR	0	0.001	-0.012	36.859	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	264	ASN	0	-0.011	-0.012	38.794	0.001	0.001	0.000	0.000	0.000	0.000
266	A	265	GLN	0	-0.007	-0.002	41.565	0.001	0.001	0.000	0.000	0.000	0.000
267	A	266	GLN	0	-0.012	-0.008	35.143	0.001	0.001	0.000	0.000	0.000	0.000
268	A	267	VAL	0	-0.012	-0.010	39.623	0.003	0.003	0.000	0.000	0.000	0.000
269	A	268	ALA	0	-0.032	-0.017	41.277	0.003	0.003	0.000	0.000	0.000	0.000
270	A	269	PHE	0	0.020	0.011	39.947	0.003	0.003	0.000	0.000	0.000	0.000
271	A	270	TYR	0	0.010	-0.077	37.074	0.002	0.002	0.000	0.000	0.000	0.000
272	A	271	ARG	1	0.880	0.933	41.133	0.046	0.046	0.000	0.000	0.000	0.000
273	A	272	GLN	0	-0.099	-0.044	43.780	0.005	0.005	0.000	0.000	0.000	0.000
274	A	273	HIS	0	-0.052	-0.018	41.678	0.004	0.004	0.000	0.000	0.000	0.000
275	A	274	ALA	0	0.010	0.012	40.209	0.002	0.002	0.000	0.000	0.000	0.000
276	A	275	PRO	0	0.022	0.038	41.307	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	276	THR	0	-0.010	-0.022	41.683	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	277	ARG	1	0.908	0.966	42.643	0.039	0.039	0.000	0.000	0.000	0.000
279	A	278	ASP	-1	-0.872	-0.928	42.832	-0.049	-0.049	0.000	0.000	0.000	0.000
280	A	279	VAL	0	-0.025	-0.016	40.827	0.002	0.002	0.000	0.000	0.000	0.000
281	A	280	ASP	-1	-0.832	-0.936	44.143	-0.042	-0.042	0.000	0.000	0.000	0.000
282	A	281	VAL	0	0.096	0.036	45.715	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	282	ALA	0	-0.045	-0.012	47.341	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	283	ARG	1	0.848	0.919	47.524	0.038	0.038	0.000	0.000	0.000	0.000
285	A	284	CYS	0	-0.013	-0.010	43.734	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	285	LEU	0	0.000	-0.009	44.995	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	286	SER	0	-0.004	0.007	46.686	0.000	0.000	0.000	0.000	0.000	0.000
288	A	287	SER	0	0.044	0.014	43.458	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	288	GLU	-1	-0.817	-0.890	43.894	-0.046	-0.046	0.000	0.000	0.000	0.000
290	A	289	THR	0	-0.069	-0.032	46.049	0.002	0.002	0.000	0.000	0.000	0.000
291	A	290	ARG	1	0.906	0.953	41.027	0.062	0.062	0.000	0.000	0.000	0.000
292	A	291	GLU	-1	-0.934	-0.963	40.681	-0.052	-0.052	0.000	0.000	0.000	0.000
293	A	292	ALA	0	0.024	0.016	42.133	0.001	0.001	0.000	0.000	0.000	0.000
294	A	293	TYR	0	-0.031	-0.012	43.848	0.001	0.001	0.000	0.000	0.000	0.000
295	A	294	ALA	0	0.031	0.006	38.585	0.000	0.000	0.000	0.000	0.000	0.000
296	A	295	GLU	-1	-0.894	-0.958	40.027	-0.033	-0.033	0.000	0.000	0.000	0.000
297	A	296	ALA	0	-0.053	-0.019	41.421	0.002	0.002	0.000	0.000	0.000	0.000
298	A	297	LEU	0	-0.041	-0.031	40.720	0.002	0.002	0.000	0.000	0.000	0.000
299	A	298	ALA	0	0.059	0.032	37.377	0.000	0.000	0.000	0.000	0.000	0.000
300	A	299	GLN	0	-0.004	0.000	38.963	0.001	0.001	0.000	0.000	0.000	0.000
301	A	300	TRP	0	-0.017	-0.006	40.907	0.002	0.002	0.000	0.000	0.000	0.000
302	A	301	VAL	0	0.019	0.002	36.312	0.002	0.002	0.000	0.000	0.000	0.000
303	A	302	LEU	0	-0.023	-0.020	35.119	0.002	0.002	0.000	0.000	0.000	0.000
304	A	303	SER	0	-0.092	-0.039	38.780	0.003	0.003	0.000	0.000	0.000	0.000
305	A	304	GLN	0	-0.084	-0.036	40.468	0.002	0.002	0.000	0.000	0.000	0.000
306	A	305	ASP	-1	-0.935	-0.971	40.946	-0.012	-0.012	0.000	0.000	0.000	0.000
307	A	306	SER	0	-0.033	-0.017	39.903	0.000	0.000	0.000	0.000	0.000	0.000
308	A	307	GLU	-1	-0.871	-0.932	38.145	-0.023	-0.023	0.000	0.000	0.000	0.000
309	A	308	LEU	0	-0.056	-0.024	36.435	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	309	ALA	0	0.014	0.021	34.103	0.002	0.002	0.000	0.000	0.000	0.000
311	A	310	PRO	0	0.022	0.065	36.244	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	311	MET	0	-0.034	0.008	37.013	-0.003	-0.003	0.000	0.000	0.000	0.000
313	A	312	ILE	0	-0.009	-0.001	37.824	0.003	0.003	0.000	0.000	0.000	0.000
314	A	313	SER	0	0.018	0.006	38.270	-0.007	-0.007	0.000	0.000	0.000	0.000
315	A	314	ALA	0	0.045	0.027	40.062	0.003	0.003	0.000	0.000	0.000	0.000
316	A	315	THR	0	0.005	-0.010	39.975	0.001	0.001	0.000	0.000	0.000	0.000
317	A	316	ALA	0	0.037	0.015	42.728	0.001	0.001	0.000	0.000	0.000	0.000
318	A	317	SER	0	-0.037	-0.027	43.752	0.001	0.001	0.000	0.000	0.000	0.000
319	A	318	THR	0	0.001	0.032	42.390	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	319	GLN	0	-0.023	-0.014	44.731	-0.003	-0.003	0.000	0.000	0.000	0.000
321	A	320	ALA	0	0.020	0.019	48.016	0.002	0.002	0.000	0.000	0.000	0.000
322	A	321	LEU	0	-0.020	-0.012	49.793	0.002	0.002	0.000	0.000	0.000	0.000
323	A	322	ALA	0	0.043	0.014	50.377	0.002	0.002	0.000	0.000	0.000	0.000
324	A	323	ALA	0	-0.037	-0.002	52.356	0.002	0.002	0.000	0.000	0.000	0.000
325	A	324	ILE	0	-0.049	-0.008	54.249	0.002	0.002	0.000	0.000	0.000	0.000
326	A	325	GLN	0	-0.005	-0.011	55.764	0.003	0.003	0.000	0.000	0.000	0.000
327	A	326	GLN	0	0.004	-0.008	55.178	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	327	GLN	0	-0.038	-0.004	55.516	0.001	0.001	0.000	0.000	0.000	0.000
329	A	328	TYR	0	-0.031	-0.009	50.739	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	329	GLY	0	0.032	0.009	49.171	0.002	0.002	0.000	0.000	0.000	0.000
331	A	330	ALA	0	0.005	-0.008	44.203	0.001	0.001	0.000	0.000	0.000	0.000
332	A	331	THR	0	-0.059	-0.021	45.044	0.001	0.001	0.000	0.000	0.000	0.000
333	A	332	GLU	-1	-0.888	-0.993	38.523	-0.094	-0.094	0.000	0.000	0.000	0.000
334	A	333	ALA	0	-0.023	0.009	38.623	0.003	0.003	0.000	0.000	0.000	0.000
335	A	334	SER	0	0.047	0.022	39.914	-0.004	-0.004	0.000	0.000	0.000	0.000
336	A	335	HIS	0	0.071	0.029	38.248	0.002	0.002	0.000	0.000	0.000	0.000
337	A	336	ALA	0	-0.015	-0.006	39.721	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	337	VAL	0	0.023	0.011	39.259	0.002	0.002	0.000	0.000	0.000	0.000
339	A	338	GLU	-1	-0.795	-0.901	35.048	-0.095	-0.095	0.000	0.000	0.000	0.000
340	A	339	ALA	0	-0.026	-0.018	36.127	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	340	LEU	0	-0.027	-0.016	37.384	0.001	0.001	0.000	0.000	0.000	0.000
342	A	341	PHE	0	0.019	-0.013	34.363	0.002	0.002	0.000	0.000	0.000	0.000
343	A	342	SER	0	-0.009	0.011	32.790	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	343	LEU	0	0.050	0.036	33.084	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	344	LEU	0	-0.066	-0.020	35.275	0.003	0.003	0.000	0.000	0.000	0.000
346	A	345	ALA	0	0.001	-0.004	30.192	0.004	0.004	0.000	0.000	0.000	0.000
347	A	346	ALA	0	0.041	0.033	30.404	0.002	0.002	0.000	0.000	0.000	0.000
348	A	347	ARG	1	0.991	1.000	31.475	0.049	0.049	0.000	0.000	0.000	0.000
349	A	348	LEU	0	-0.030	-0.016	32.560	0.005	0.005	0.000	0.000	0.000	0.000
350	A	349	ALA	0	-0.010	0.008	28.004	0.004	0.004	0.000	0.000	0.000	0.000
351	A	350	GLU	-1	-0.968	-0.991	29.894	-0.047	-0.047	0.000	0.000	0.000	0.000
352	A	351	GLY	0	-0.041	-0.009	31.766	0.006	0.006	0.000	0.000	0.000	0.000
353	A	352	GLY	0	-0.018	-0.014	30.389	0.005	0.005	0.000	0.000	0.000	0.000
354	A	353	ILE	0	-0.098	-0.051	29.935	0.002	0.002	0.000	0.000	0.000	0.000
355	A	354	THR	0	-0.019	0.026	25.972	-0.006	-0.006	0.000	0.000	0.000	0.000
356	A	355	ARG	1	0.869	0.949	25.672	0.036	0.036	0.000	0.000	0.000	0.000
357	A	356	PHE	0	0.020	0.001	26.828	0.005	0.005	0.000	0.000	0.000	0.000
358	A	357	ILE	0	-0.025	-0.006	27.681	-0.010	-0.010	0.000	0.000	0.000	0.000
359	A	358	VAL	0	0.036	0.017	28.977	0.006	0.006	0.000	0.000	0.000	0.000
360	A	359	ALA	0	-0.007	0.002	30.522	-0.006	-0.006	0.000	0.000	0.000	0.000
361	A	360	GLY	0	0.014	-0.012	32.399	0.006	0.006	0.000	0.000	0.000	0.000
362	A	361	GLY	0	0.016	0.029	30.100	-0.005	-0.005	0.000	0.000	0.000	0.000
363	A	362	GLU	-1	-0.893	-0.948	30.132	-0.138	-0.138	0.000	0.000	0.000	0.000
364	A	363	THR	0	0.011	-0.003	31.495	-0.003	-0.003	0.000	0.000	0.000	0.000
365	A	364	SER	0	-0.065	-0.064	27.220	0.000	0.000	0.000	0.000	0.000	0.000
366	A	365	GLY	0	0.016	0.016	27.177	-0.008	-0.008	0.000	0.000	0.000	0.000
367	A	366	VAL	0	-0.002	-0.004	27.822	-0.005	-0.005	0.000	0.000	0.000	0.000
368	A	367	VAL	0	-0.004	-0.006	27.383	0.003	0.003	0.000	0.000	0.000	0.000
369	A	368	THR	0	-0.017	-0.008	22.949	-0.002	-0.002	0.000	0.000	0.000	0.000
370	A	369	GLN	0	-0.036	-0.026	24.870	-0.006	-0.006	0.000	0.000	0.000	0.000
371	A	370	SER	0	-0.090	-0.052	26.508	0.002	0.002	0.000	0.000	0.000	0.000
372	A	371	LEU	0	-0.015	-0.005	25.121	0.006	0.006	0.000	0.000	0.000	0.000
373	A	372	GLY	0	-0.021	0.000	24.077	0.000	0.000	0.000	0.000	0.000	0.000
374	A	373	ILE	0	-0.041	-0.013	19.256	-0.016	-0.016	0.000	0.000	0.000	0.000
375	A	374	THR	0	0.016	0.000	16.233	-0.005	-0.005	0.000	0.000	0.000	0.000
376	A	375	GLY	0	-0.003	-0.017	15.513	-0.040	-0.040	0.000	0.000	0.000	0.000
377	A	376	PHE	0	-0.014	-0.010	15.455	0.045	0.045	0.000	0.000	0.000	0.000
378	A	377	HIS	0	0.031	0.038	9.955	-0.037	-0.037	0.000	0.000	0.000	0.000
379	A	378	ILE	0	-0.022	-0.013	14.251	0.051	0.051	0.000	0.000	0.000	0.000
380	A	379	GLY	0	0.009	0.008	16.110	0.003	0.003	0.000	0.000	0.000	0.000
381	A	380	PRO	0	-0.055	-0.021	18.653	-0.011	-0.011	0.000	0.000	0.000	0.000
382	A	381	CYS	0	-0.007	0.009	21.755	-0.005	-0.005	0.000	0.000	0.000	0.000
383	A	382	ILE	0	-0.012	0.016	24.653	0.013	0.013	0.000	0.000	0.000	0.000
384	A	383	SER	0	-0.006	-0.013	27.704	0.013	0.013	0.000	0.000	0.000	0.000
385	A	384	PRO	0	0.019	0.009	27.383	-0.010	-0.010	0.000	0.000	0.000	0.000
386	A	385	GLY	0	0.040	0.021	25.379	0.005	0.005	0.000	0.000	0.000	0.000
387	A	386	VAL	0	-0.071	-0.036	25.355	-0.009	-0.009	0.000	0.000	0.000	0.000
388	A	387	PRO	0	0.053	0.029	21.062	0.017	0.017	0.000	0.000	0.000	0.000
389	A	388	TRP	0	-0.053	-0.023	22.234	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	389	VAL	0	0.008	0.014	18.622	-0.018	-0.018	0.000	0.000	0.000	0.000
391	A	390	ASN	0	0.028	0.020	16.958	0.029	0.029	0.000	0.000	0.000	0.000
392	A	391	ALA	0	-0.021	-0.009	16.663	-0.036	-0.036	0.000	0.000	0.000	0.000
393	A	392	LEU	0	-0.034	-0.021	11.562	0.008	0.008	0.000	0.000	0.000	0.000
394	A	393	HIS	0	-0.009	-0.006	13.037	0.059	0.059	0.000	0.000	0.000	0.000
395	A	394	ALA	0	0.029	0.018	17.335	0.020	0.020	0.000	0.000	0.000	0.000
396	A	395	PRO	0	-0.021	-0.003	19.728	-0.011	-0.011	0.000	0.000	0.000	0.000
397	A	396	VAL	0	0.017	0.010	21.041	0.008	0.008	0.000	0.000	0.000	0.000
398	A	397	SER	0	0.004	-0.021	21.145	-0.009	-0.009	0.000	0.000	0.000	0.000
399	A	398	LEU	0	-0.024	-0.019	22.097	0.010	0.010	0.000	0.000	0.000	0.000
400	A	399	ALA	0	0.034	0.014	23.523	-0.007	-0.007	0.000	0.000	0.000	0.000
401	A	400	LEU	0	-0.021	-0.006	23.910	0.009	0.009	0.000	0.000	0.000	0.000
402	A	401	LYS	1	0.880	0.973	26.897	0.086	0.086	0.000	0.000	0.000	0.000
403	A	402	SER	0	0.090	0.035	29.536	0.007	0.007	0.000	0.000	0.000	0.000
404	A	403	GLY	0	0.042	0.001	31.355	0.004	0.004	0.000	0.000	0.000	0.000
405	A	404	ASN	0	-0.017	-0.010	35.140	0.009	0.009	0.000	0.000	0.000	0.000
406	A	405	PHE	0	0.035	0.037	29.295	0.002	0.002	0.000	0.000	0.000	0.000
407	A	406	GLY	0	0.019	0.004	32.981	0.003	0.003	0.000	0.000	0.000	0.000
408	A	407	ASP	-1	-0.763	-0.881	33.647	-0.070	-0.070	0.000	0.000	0.000	0.000
409	A	408	GLU	-1	-0.889	-0.992	36.755	-0.050	-0.050	0.000	0.000	0.000	0.000
410	A	409	SER	0	-0.003	-0.003	37.437	0.001	0.001	0.000	0.000	0.000	0.000
411	A	410	PHE	0	0.031	0.026	29.260	0.002	0.002	0.000	0.000	0.000	0.000
412	A	411	PHE	0	0.027	-0.003	33.166	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	412	ILE	0	0.007	0.011	34.341	0.002	0.002	0.000	0.000	0.000	0.000
414	A	413	ARG	1	0.779	0.876	31.185	0.073	0.073	0.000	0.000	0.000	0.000
415	A	414	ALA	0	0.026	-0.004	29.560	0.002	0.002	0.000	0.000	0.000	0.000
416	A	415	GLN	0	-0.019	-0.014	29.261	0.004	0.004	0.000	0.000	0.000	0.000
417	A	416	ARG	1	0.890	0.936	31.395	0.035	0.035	0.000	0.000	0.000	0.000
418	A	417	GLU	-1	-0.910	-0.935	30.303	-0.051	-0.051	0.000	0.000	0.000	0.000
419	A	418	PHE	0	-0.075	-0.044	25.126	-0.004	-0.004	0.000	0.000	0.000	0.000
420	A	419	GLN	0	-0.055	-0.024	28.202	0.004	0.004	0.000	0.000	0.000	0.000
421	A	420	VAL	0	0.014	0.005	26.037	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:GLY)