FMO DATABASE

FMODB ID: 9G352

Calculation Name: 3DQQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

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:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	421
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6939678.187328
FMO2-HF: Nuclear repulsion	6780619.1193
FMO2-HF: Total energy	-159059.068029
FMO2-MP2: Total energy	-159517.616821

3D Structure Molmil

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.
-2.879	-0.592	0.519	-1.336	-1.471	-0.008

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 : 0.024 / 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	0.053	0.023	3.832	0.126	0.951	-0.008	-0.332	-0.486	0.001
4	A	3	LYS	1	0.869	0.920	6.397	1.154	1.154	0.000	0.000	0.000	0.000
5	A	4	ILE	0	0.032	0.010	9.645	0.181	0.181	0.000	0.000	0.000	0.000
6	A	5	GLY	0	0.047	0.010	11.119	-0.161	-0.161	0.000	0.000	0.000	0.000
7	A	6	VAL	0	-0.050	-0.033	12.736	0.118	0.118	0.000	0.000	0.000	0.000
8	A	7	ILE	0	-0.013	0.001	15.986	-0.028	-0.028	0.000	0.000	0.000	0.000
9	A	8	ALA	0	0.028	0.004	18.474	0.035	0.035	0.000	0.000	0.000	0.000
10	A	9	ASP	-1	-0.793	-0.867	21.082	-0.219	-0.219	0.000	0.000	0.000	0.000
11	A	10	ASP	-1	-0.772	-0.909	23.680	-0.186	-0.186	0.000	0.000	0.000	0.000
12	A	11	PHE	0	0.027	0.027	21.998	-0.021	-0.021	0.000	0.000	0.000	0.000
13	A	12	THR	0	0.025	-0.002	23.228	-0.009	-0.009	0.000	0.000	0.000	0.000
14	A	13	GLY	0	0.008	0.006	24.302	0.000	0.000	0.000	0.000	0.000	0.000
15	A	14	ALA	0	-0.015	0.003	19.335	-0.016	-0.016	0.000	0.000	0.000	0.000
16	A	15	THR	0	0.053	0.022	19.556	-0.019	-0.019	0.000	0.000	0.000	0.000
17	A	16	ASP	-1	-0.889	-0.914	20.853	-0.199	-0.199	0.000	0.000	0.000	0.000
18	A	17	ILE	0	-0.030	-0.017	18.368	0.003	0.003	0.000	0.000	0.000	0.000
19	A	18	ALA	0	0.028	0.004	16.272	-0.012	-0.012	0.000	0.000	0.000	0.000
20	A	19	SER	0	0.036	0.020	17.206	0.004	0.004	0.000	0.000	0.000	0.000
21	A	20	PHE	0	-0.046	-0.020	19.753	0.020	0.020	0.000	0.000	0.000	0.000
22	A	21	LEU	0	0.000	0.005	14.127	0.014	0.014	0.000	0.000	0.000	0.000
23	A	22	VAL	0	-0.004	0.011	14.647	0.016	0.016	0.000	0.000	0.000	0.000
24	A	23	GLU	-1	-0.857	-0.906	16.691	-0.119	-0.119	0.000	0.000	0.000	0.000
25	A	24	ASN	0	-0.072	-0.042	18.663	0.045	0.045	0.000	0.000	0.000	0.000
26	A	25	GLY	0	0.016	0.004	16.423	0.004	0.004	0.000	0.000	0.000	0.000
27	A	26	MET	0	-0.012	0.008	11.513	-0.025	-0.025	0.000	0.000	0.000	0.000
28	A	27	PRO	0	-0.002	0.017	9.482	-0.009	-0.009	0.000	0.000	0.000	0.000
29	A	28	THR	0	-0.007	-0.014	10.294	-0.169	-0.169	0.000	0.000	0.000	0.000
30	A	29	VAL	0	0.017	0.020	9.941	0.098	0.098	0.000	0.000	0.000	0.000
31	A	30	GLN	0	-0.019	-0.018	12.011	-0.051	-0.051	0.000	0.000	0.000	0.000
32	A	31	ILE	0	-0.021	-0.019	11.042	0.015	0.015	0.000	0.000	0.000	0.000
33	A	32	ASN	0	-0.041	-0.025	15.480	0.006	0.006	0.000	0.000	0.000	0.000
34	A	33	ASP	-1	-0.820	-0.923	19.155	-0.262	-0.262	0.000	0.000	0.000	0.000
35	A	34	VAL	0	-0.029	-0.010	17.125	-0.049	-0.049	0.000	0.000	0.000	0.000
36	A	35	PRO	0	-0.004	-0.001	13.203	0.035	0.035	0.000	0.000	0.000	0.000
37	A	36	THR	0	0.001	-0.001	15.227	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	37	GLY	0	-0.020	0.001	12.857	0.032	0.032	0.000	0.000	0.000	0.000
39	A	38	THR	0	0.026	0.007	7.169	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	39	GLN	0	-0.061	-0.041	2.836	-1.395	0.067	0.527	-1.004	-0.985	-0.009
41	A	40	PRO	0	-0.025	-0.012	6.175	0.023	0.023	0.000	0.000	0.000	0.000
42	A	41	GLU	-1	-0.882	-0.939	5.172	-0.275	-0.275	0.000	0.000	0.000	0.000
43	A	42	GLY	0	0.008	-0.007	5.936	-0.060	-0.060	0.000	0.000	0.000	0.000
44	A	43	CYS	0	-0.094	-0.046	5.948	0.181	0.181	0.000	0.000	0.000	0.000
45	A	44	ASP	-1	-0.766	-0.859	5.543	-1.100	-1.100	0.000	0.000	0.000	0.000
46	A	45	ALA	0	-0.008	-0.003	7.516	-0.132	-0.132	0.000	0.000	0.000	0.000
47	A	46	VAL	0	0.023	0.006	8.225	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	47	VAL	0	-0.039	-0.012	10.936	0.061	0.061	0.000	0.000	0.000	0.000
49	A	48	ILE	0	0.001	-0.002	13.444	0.019	0.019	0.000	0.000	0.000	0.000
50	A	49	SER	0	-0.046	-0.020	16.317	0.049	0.049	0.000	0.000	0.000	0.000
51	A	50	LEU	0	0.018	0.010	19.919	0.005	0.005	0.000	0.000	0.000	0.000
52	A	51	LYS	1	0.921	0.957	22.710	0.233	0.233	0.000	0.000	0.000	0.000
53	A	52	THR	0	0.037	0.002	24.655	0.011	0.011	0.000	0.000	0.000	0.000
54	A	53	ARG	1	0.744	0.859	26.940	0.197	0.197	0.000	0.000	0.000	0.000
55	A	54	SER	0	0.019	-0.006	29.424	0.005	0.005	0.000	0.000	0.000	0.000
56	A	55	CYS	0	-0.028	0.038	29.951	0.004	0.004	0.000	0.000	0.000	0.000
57	A	56	PRO	0	0.070	0.038	32.578	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	57	ALA	0	0.128	0.065	31.326	-0.011	-0.011	0.000	0.000	0.000	0.000
59	A	58	GLN	0	-0.024	-0.010	29.857	-0.020	-0.020	0.000	0.000	0.000	0.000
60	A	59	GLU	-1	-0.868	-0.940	28.324	-0.175	-0.175	0.000	0.000	0.000	0.000
61	A	60	ALA	0	0.050	0.018	26.840	-0.018	-0.018	0.000	0.000	0.000	0.000
62	A	61	ILE	0	-0.026	-0.002	25.226	-0.024	-0.024	0.000	0.000	0.000	0.000
63	A	62	LYS	1	0.864	0.924	24.281	0.152	0.152	0.000	0.000	0.000	0.000
64	A	63	GLN	0	0.042	0.019	22.732	-0.025	-0.025	0.000	0.000	0.000	0.000
65	A	64	SER	0	-0.001	-0.018	20.885	-0.039	-0.039	0.000	0.000	0.000	0.000
66	A	65	LEU	0	-0.018	-0.014	19.551	-0.040	-0.040	0.000	0.000	0.000	0.000
67	A	66	ALA	0	-0.004	0.010	18.794	-0.029	-0.029	0.000	0.000	0.000	0.000
68	A	67	ALA	0	0.019	0.004	16.460	-0.052	-0.052	0.000	0.000	0.000	0.000
69	A	68	LEU	0	0.012	0.010	14.884	-0.090	-0.090	0.000	0.000	0.000	0.000
70	A	69	VAL	0	-0.049	-0.025	14.440	-0.059	-0.059	0.000	0.000	0.000	0.000
71	A	70	TRP	0	-0.012	-0.010	9.260	-0.120	-0.120	0.000	0.000	0.000	0.000
72	A	71	LEU	0	0.058	0.021	10.444	-0.176	-0.176	0.000	0.000	0.000	0.000
73	A	72	LYS	1	0.867	0.919	9.686	0.161	0.161	0.000	0.000	0.000	0.000
74	A	73	LYS	1	0.894	0.960	9.875	0.495	0.495	0.000	0.000	0.000	0.000
75	A	74	GLN	0	-0.024	-0.001	5.804	-0.203	-0.203	0.000	0.000	0.000	0.000
76	A	75	GLY	0	-0.015	-0.003	5.231	-0.899	-0.899	0.000	0.000	0.000	0.000
77	A	76	CYS	0	-0.095	-0.033	7.451	0.019	0.019	0.000	0.000	0.000	0.000
78	A	77	GLN	0	-0.039	-0.004	9.245	0.283	0.283	0.000	0.000	0.000	0.000
79	A	78	GLN	0	-0.037	-0.016	11.518	0.126	0.126	0.000	0.000	0.000	0.000
80	A	79	VAL	0	-0.007	-0.002	13.928	-0.091	-0.091	0.000	0.000	0.000	0.000
81	A	80	TYR	0	-0.021	-0.046	16.082	0.069	0.069	0.000	0.000	0.000	0.000
82	A	81	PHE	0	-0.030	-0.005	18.435	-0.021	-0.021	0.000	0.000	0.000	0.000
83	A	82	LYS	1	0.848	0.923	20.705	0.269	0.269	0.000	0.000	0.000	0.000
84	A	83	TYR	0	0.072	0.016	22.351	0.006	0.006	0.000	0.000	0.000	0.000
85	A	84	CYS	0	-0.074	-0.036	25.928	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	85	SER	0	-0.006	-0.023	28.613	0.008	0.008	0.000	0.000	0.000	0.000
87	A	86	THR	0	-0.048	-0.058	30.018	0.006	0.006	0.000	0.000	0.000	0.000
88	A	87	PHE	0	0.003	-0.016	30.552	0.006	0.006	0.000	0.000	0.000	0.000
89	A	88	ASP	-1	-0.778	-0.842	31.757	-0.131	-0.131	0.000	0.000	0.000	0.000
90	A	89	SER	0	-0.039	-0.025	31.997	-0.009	-0.009	0.000	0.000	0.000	0.000
91	A	90	THR	0	0.063	0.025	34.351	0.009	0.009	0.000	0.000	0.000	0.000
92	A	91	ALA	0	0.004	-0.013	36.555	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	92	GLU	-1	-0.938	-0.970	37.142	-0.098	-0.098	0.000	0.000	0.000	0.000
94	A	93	GLY	0	-0.023	0.017	33.238	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	94	ASN	0	0.003	-0.053	29.300	0.013	0.013	0.000	0.000	0.000	0.000
96	A	95	ILE	0	-0.008	-0.006	28.334	-0.013	-0.013	0.000	0.000	0.000	0.000
97	A	96	GLY	0	0.033	0.023	28.709	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	97	PRO	0	0.015	-0.001	29.804	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	98	VAL	0	-0.017	-0.004	24.106	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	99	THR	0	0.001	-0.009	25.135	-0.020	-0.020	0.000	0.000	0.000	0.000
101	A	100	ASP	-1	-0.708	-0.822	25.619	-0.149	-0.149	0.000	0.000	0.000	0.000
102	A	101	ALA	0	-0.025	-0.006	25.457	0.002	0.002	0.000	0.000	0.000	0.000
103	A	102	LEU	0	-0.010	-0.011	19.691	-0.010	-0.010	0.000	0.000	0.000	0.000
104	A	103	MET	0	-0.061	-0.021	21.953	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	104	VAL	0	0.006	0.013	23.864	0.004	0.004	0.000	0.000	0.000	0.000
106	A	105	ALA	0	-0.012	-0.004	20.436	0.002	0.002	0.000	0.000	0.000	0.000
107	A	106	LEU	0	-0.076	-0.046	16.515	-0.019	-0.019	0.000	0.000	0.000	0.000
108	A	107	ASP	-1	-0.951	-0.954	20.272	-0.126	-0.126	0.000	0.000	0.000	0.000
109	A	108	THR	0	0.006	0.015	22.423	0.017	0.017	0.000	0.000	0.000	0.000
110	A	109	SER	0	-0.009	-0.030	24.328	0.005	0.005	0.000	0.000	0.000	0.000
111	A	110	PHE	0	-0.009	-0.012	26.606	0.009	0.009	0.000	0.000	0.000	0.000
112	A	111	THR	0	-0.061	-0.026	24.172	-0.021	-0.021	0.000	0.000	0.000	0.000
113	A	112	VAL	0	0.023	0.022	24.643	0.014	0.014	0.000	0.000	0.000	0.000
114	A	113	ILE	0	0.003	0.018	26.303	-0.015	-0.015	0.000	0.000	0.000	0.000
115	A	114	SER	0	-0.037	-0.054	26.124	0.017	0.017	0.000	0.000	0.000	0.000
116	A	115	PRO	0	0.057	0.009	26.984	-0.012	-0.012	0.000	0.000	0.000	0.000
117	A	116	ALA	0	-0.038	0.019	29.147	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	117	LEU	0	0.070	0.022	26.544	-0.011	-0.011	0.000	0.000	0.000	0.000
119	A	118	PRO	0	0.003	0.008	29.630	0.006	0.006	0.000	0.000	0.000	0.000
120	A	119	VAL	0	0.009	0.028	28.852	0.006	0.006	0.000	0.000	0.000	0.000
121	A	120	ASN	0	0.001	0.002	29.370	0.009	0.009	0.000	0.000	0.000	0.000
122	A	121	GLY	0	0.025	-0.003	32.840	0.001	0.001	0.000	0.000	0.000	0.000
123	A	122	ARG	1	0.864	0.948	31.849	0.121	0.121	0.000	0.000	0.000	0.000
124	A	123	THR	0	-0.026	-0.011	33.084	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	124	VAL	0	0.021	0.004	33.008	0.000	0.000	0.000	0.000	0.000	0.000
126	A	125	TYR	0	0.008	0.019	35.675	0.002	0.002	0.000	0.000	0.000	0.000
127	A	126	GLN	0	-0.015	-0.029	38.564	0.002	0.002	0.000	0.000	0.000	0.000
128	A	127	GLY	0	0.019	0.014	36.457	0.001	0.001	0.000	0.000	0.000	0.000
129	A	128	TYR	0	-0.019	-0.018	37.544	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	129	LEU	0	-0.014	-0.003	34.002	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	130	PHE	0	-0.027	-0.019	37.216	0.005	0.005	0.000	0.000	0.000	0.000
132	A	131	VAL	0	0.011	-0.001	36.706	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	132	MET	0	-0.025	-0.015	36.872	0.005	0.005	0.000	0.000	0.000	0.000
134	A	133	ASN	0	-0.036	-0.020	39.939	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	134	HIS	0	0.047	0.034	42.410	0.004	0.004	0.000	0.000	0.000	0.000
136	A	135	LEU	0	0.027	0.015	41.629	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	136	LEU	0	0.020	0.008	36.893	0.001	0.001	0.000	0.000	0.000	0.000
138	A	137	ALA	0	0.009	0.027	40.488	0.001	0.001	0.000	0.000	0.000	0.000
139	A	138	GLU	-1	-0.978	-0.986	43.491	-0.059	-0.059	0.000	0.000	0.000	0.000
140	A	139	SER	0	-0.023	-0.019	41.020	0.000	0.000	0.000	0.000	0.000	0.000
141	A	140	GLY	0	0.033	-0.002	42.210	0.001	0.001	0.000	0.000	0.000	0.000
142	A	141	MET	0	-0.021	-0.014	37.145	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	142	ARG	1	0.899	0.967	40.397	0.065	0.065	0.000	0.000	0.000	0.000
144	A	143	HIS	0	-0.026	-0.024	43.547	0.001	0.001	0.000	0.000	0.000	0.000
145	A	144	HIS	0	-0.012	0.006	35.217	0.006	0.006	0.000	0.000	0.000	0.000
146	A	145	PRO	0	0.022	-0.005	39.720	0.001	0.001	0.000	0.000	0.000	0.000
147	A	146	ILE	0	-0.044	-0.008	36.051	0.002	0.002	0.000	0.000	0.000	0.000
148	A	147	ASN	0	-0.071	-0.055	35.177	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	148	PRO	0	0.002	0.028	38.410	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	149	MET	0	0.002	0.008	36.130	0.000	0.000	0.000	0.000	0.000	0.000
151	A	150	THR	0	0.005	-0.020	40.738	0.003	0.003	0.000	0.000	0.000	0.000
152	A	151	ASP	-1	-0.786	-0.876	41.964	-0.075	-0.075	0.000	0.000	0.000	0.000
153	A	152	SER	0	0.010	0.011	40.105	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	153	TYR	0	-0.030	-0.011	39.372	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	154	LEU	0	0.008	0.010	33.328	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	155	PRO	0	0.020	-0.001	36.312	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	156	ARG	1	0.903	0.932	37.318	0.075	0.075	0.000	0.000	0.000	0.000
158	A	157	LEU	0	-0.034	-0.011	36.646	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	158	MET	0	-0.059	-0.027	30.012	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	159	GLU	-1	-0.832	-0.929	35.246	-0.090	-0.090	0.000	0.000	0.000	0.000
161	A	160	ALA	0	-0.069	-0.020	37.503	0.002	0.002	0.000	0.000	0.000	0.000
162	A	161	GLN	0	-0.018	-0.002	32.971	-0.009	-0.009	0.000	0.000	0.000	0.000
163	A	162	ALA	0	0.000	-0.006	32.572	-0.009	-0.009	0.000	0.000	0.000	0.000
164	A	163	GLN	0	-0.042	-0.011	32.282	0.001	0.001	0.000	0.000	0.000	0.000
165	A	164	GLY	0	-0.015	-0.002	34.111	0.006	0.006	0.000	0.000	0.000	0.000
166	A	165	ARG	1	0.870	0.936	35.274	0.076	0.076	0.000	0.000	0.000	0.000
167	A	166	CYS	0	-0.053	-0.032	34.324	-0.009	-0.009	0.000	0.000	0.000	0.000
168	A	167	GLY	0	0.021	0.023	34.708	0.006	0.006	0.000	0.000	0.000	0.000
169	A	168	VAL	0	-0.024	-0.026	35.298	-0.006	-0.006	0.000	0.000	0.000	0.000
170	A	169	ILE	0	-0.028	-0.007	31.852	0.005	0.005	0.000	0.000	0.000	0.000
171	A	170	PRO	0	0.029	0.016	34.809	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	171	ALA	0	0.019	-0.013	35.688	0.001	0.001	0.000	0.000	0.000	0.000
173	A	172	GLN	0	0.045	-0.001	36.599	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	173	THR	0	0.005	0.008	34.744	0.002	0.002	0.000	0.000	0.000	0.000
175	A	174	LEU	0	-0.022	-0.006	30.994	0.000	0.000	0.000	0.000	0.000	0.000
176	A	175	ASP	-1	-0.854	-0.903	33.742	-0.067	-0.067	0.000	0.000	0.000	0.000
177	A	176	GLU	-1	-0.930	-0.957	36.325	-0.048	-0.048	0.000	0.000	0.000	0.000
178	A	177	GLY	0	0.009	0.017	32.650	0.004	0.004	0.000	0.000	0.000	0.000
179	A	178	VAL	0	0.033	0.010	27.388	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	179	ALA	0	-0.032	-0.021	30.222	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	180	ALA	0	0.058	0.032	32.228	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	181	THR	0	0.035	0.000	29.947	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	182	ARG	1	0.960	0.975	26.976	0.060	0.060	0.000	0.000	0.000	0.000
184	A	183	ALA	0	-0.019	0.003	30.361	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	184	ALA	0	-0.009	-0.011	33.749	0.001	0.001	0.000	0.000	0.000	0.000
186	A	185	LEU	0	-0.002	0.005	27.819	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	186	SER	0	-0.008	-0.013	31.371	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	187	ARG	1	0.939	0.983	32.461	0.061	0.061	0.000	0.000	0.000	0.000
189	A	188	LEU	0	0.027	0.019	33.485	0.001	0.001	0.000	0.000	0.000	0.000
190	A	189	GLN	0	-0.015	-0.005	28.224	0.001	0.001	0.000	0.000	0.000	0.000
191	A	190	GLN	0	-0.028	-0.016	33.284	0.002	0.002	0.000	0.000	0.000	0.000
192	A	191	GLU	-1	-0.931	-0.965	36.066	-0.061	-0.061	0.000	0.000	0.000	0.000
193	A	192	GLY	0	-0.008	0.006	35.868	0.002	0.002	0.000	0.000	0.000	0.000
194	A	193	TYR	0	-0.102	-0.043	34.587	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	194	ARG	1	0.885	0.937	28.193	0.141	0.141	0.000	0.000	0.000	0.000
196	A	195	TYR	0	-0.011	-0.045	29.098	-0.009	-0.009	0.000	0.000	0.000	0.000
197	A	196	ALA	0	-0.004	0.013	30.286	0.012	0.012	0.000	0.000	0.000	0.000
198	A	197	VAL	0	0.024	0.011	30.390	-0.011	-0.011	0.000	0.000	0.000	0.000
199	A	198	LEU	0	-0.023	-0.020	27.613	0.008	0.008	0.000	0.000	0.000	0.000
200	A	199	ASP	-1	-0.733	-0.848	31.516	-0.091	-0.091	0.000	0.000	0.000	0.000
201	A	200	ALA	0	-0.025	-0.033	30.696	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	201	LEU	0	-0.023	-0.008	32.820	0.000	0.000	0.000	0.000	0.000	0.000
203	A	202	ASN	0	-0.001	-0.020	33.246	0.001	0.001	0.000	0.000	0.000	0.000
204	A	203	GLU	-1	-0.792	-0.889	28.219	-0.114	-0.114	0.000	0.000	0.000	0.000
205	A	204	ARG	1	0.908	0.946	28.663	0.063	0.063	0.000	0.000	0.000	0.000
206	A	205	HIS	0	-0.012	-0.014	29.748	-0.006	-0.006	0.000	0.000	0.000	0.000
207	A	206	LEU	0	0.006	0.004	25.983	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	207	GLU	-1	-0.849	-0.914	25.025	-0.115	-0.115	0.000	0.000	0.000	0.000
209	A	208	ILE	0	-0.020	-0.007	25.363	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	209	GLN	0	0.010	0.029	26.007	-0.015	-0.015	0.000	0.000	0.000	0.000
211	A	210	GLY	0	0.026	0.013	22.182	-0.009	-0.009	0.000	0.000	0.000	0.000
212	A	211	GLU	-1	-0.881	-0.939	21.706	-0.096	-0.096	0.000	0.000	0.000	0.000
213	A	212	VAL	0	-0.094	-0.045	23.446	0.007	0.007	0.000	0.000	0.000	0.000
214	A	213	LEU	0	-0.040	-0.029	22.183	0.004	0.004	0.000	0.000	0.000	0.000
215	A	214	ARG	1	0.817	0.885	17.133	0.111	0.111	0.000	0.000	0.000	0.000
216	A	215	ASP	-1	-0.795	-0.857	17.235	-0.206	-0.206	0.000	0.000	0.000	0.000
217	A	216	ALA	0	-0.025	0.002	18.555	0.009	0.009	0.000	0.000	0.000	0.000
218	A	217	PRO	0	0.053	0.017	17.435	-0.042	-0.042	0.000	0.000	0.000	0.000
219	A	218	LEU	0	-0.021	-0.008	17.546	-0.054	-0.054	0.000	0.000	0.000	0.000
220	A	219	VAL	0	-0.002	0.014	20.085	0.039	0.039	0.000	0.000	0.000	0.000
221	A	220	THR	0	-0.005	-0.012	21.397	-0.020	-0.020	0.000	0.000	0.000	0.000
222	A	221	GLY	0	0.055	0.026	23.787	0.019	0.019	0.000	0.000	0.000	0.000
223	A	222	GLY	0	0.007	0.031	24.378	-0.013	-0.013	0.000	0.000	0.000	0.000
224	A	223	SER	0	-0.001	-0.050	22.511	-0.022	-0.022	0.000	0.000	0.000	0.000
225	A	224	GLY	0	0.006	0.014	22.885	-0.006	-0.006	0.000	0.000	0.000	0.000
226	A	225	LEU	0	0.027	0.006	22.138	0.003	0.003	0.000	0.000	0.000	0.000
227	A	226	ALA	0	0.041	0.026	18.660	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	227	MET	0	-0.014	0.007	19.263	-0.007	-0.007	0.000	0.000	0.000	0.000
229	A	228	GLY	0	0.012	0.013	21.078	0.008	0.008	0.000	0.000	0.000	0.000
230	A	229	LEU	0	-0.022	-0.023	17.599	0.013	0.013	0.000	0.000	0.000	0.000
231	A	230	ALA	0	-0.021	-0.007	16.477	-0.007	-0.007	0.000	0.000	0.000	0.000
232	A	231	ARG	1	0.819	0.862	17.493	0.143	0.143	0.000	0.000	0.000	0.000
233	A	232	GLN	0	-0.035	-0.006	18.517	0.037	0.037	0.000	0.000	0.000	0.000
234	A	233	TRP	0	-0.046	-0.036	13.585	0.017	0.017	0.000	0.000	0.000	0.000
235	A	234	ALA	0	0.020	0.012	15.536	0.026	0.026	0.000	0.000	0.000	0.000
236	A	235	LYS	1	0.797	0.891	17.640	0.122	0.122	0.000	0.000	0.000	0.000
237	A	236	HIS	0	-0.030	-0.008	16.452	0.033	0.033	0.000	0.000	0.000	0.000
238	A	237	GLY	0	-0.037	-0.005	17.247	0.034	0.034	0.000	0.000	0.000	0.000
239	A	238	VAL	0	0.052	0.024	15.227	-0.023	-0.023	0.000	0.000	0.000	0.000
240	A	239	SER	0	-0.026	-0.013	16.105	0.039	0.039	0.000	0.000	0.000	0.000
241	A	240	GLN	0	-0.027	-0.018	9.531	0.095	0.095	0.000	0.000	0.000	0.000
242	A	241	ALA	0	-0.041	-0.005	13.508	-0.031	-0.031	0.000	0.000	0.000	0.000
243	A	242	ARG	1	0.871	0.902	13.520	0.090	0.090	0.000	0.000	0.000	0.000
244	A	243	SER	0	0.031	-0.021	15.557	-0.007	-0.007	0.000	0.000	0.000	0.000
245	A	244	ALA	0	0.003	0.019	12.666	0.007	0.007	0.000	0.000	0.000	0.000
246	A	245	GLY	0	0.057	0.030	14.699	-0.012	-0.012	0.000	0.000	0.000	0.000
247	A	246	TYR	0	-0.053	-0.039	17.258	0.008	0.008	0.000	0.000	0.000	0.000
248	A	247	PRO	0	-0.032	0.011	20.228	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	248	LEU	0	0.013	0.004	19.694	0.015	0.015	0.000	0.000	0.000	0.000
250	A	249	SER	0	0.000	-0.007	23.377	0.004	0.004	0.000	0.000	0.000	0.000
251	A	250	GLY	0	0.056	0.019	26.785	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	251	ARG	1	0.859	0.922	29.469	0.041	0.041	0.000	0.000	0.000	0.000
253	A	252	ALA	0	0.042	0.013	30.416	-0.006	-0.006	0.000	0.000	0.000	0.000
254	A	253	VAL	0	-0.003	0.001	31.532	0.006	0.006	0.000	0.000	0.000	0.000
255	A	254	VAL	0	-0.014	0.001	32.192	-0.007	-0.007	0.000	0.000	0.000	0.000
256	A	255	LEU	0	-0.002	0.002	31.813	0.005	0.005	0.000	0.000	0.000	0.000
257	A	256	SER	0	-0.013	-0.021	33.948	-0.008	-0.008	0.000	0.000	0.000	0.000
258	A	257	GLY	0	0.095	0.034	35.664	0.005	0.005	0.000	0.000	0.000	0.000
259	A	258	SER	0	-0.092	-0.060	35.734	0.001	0.001	0.000	0.000	0.000	0.000
260	A	259	CYS	0	0.025	-0.002	37.603	0.003	0.003	0.000	0.000	0.000	0.000
261	A	260	SER	0	-0.014	0.003	37.898	0.004	0.004	0.000	0.000	0.000	0.000
262	A	261	GLN	0	0.044	0.007	40.590	0.000	0.000	0.000	0.000	0.000	0.000
263	A	262	MET	0	0.004	0.032	37.153	0.003	0.003	0.000	0.000	0.000	0.000
264	A	263	THR	0	0.016	0.004	37.051	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	264	ASN	0	-0.012	-0.016	38.789	0.002	0.002	0.000	0.000	0.000	0.000
266	A	265	GLN	0	-0.036	-0.026	41.836	0.001	0.001	0.000	0.000	0.000	0.000
267	A	266	GLN	0	-0.023	-0.008	35.195	0.000	0.000	0.000	0.000	0.000	0.000
268	A	267	VAL	0	-0.013	-0.014	39.553	0.002	0.002	0.000	0.000	0.000	0.000
269	A	268	ALA	0	-0.029	-0.011	41.274	0.003	0.003	0.000	0.000	0.000	0.000
270	A	269	PHE	0	0.025	0.018	39.835	0.003	0.003	0.000	0.000	0.000	0.000
271	A	270	TYR	0	0.029	-0.034	37.028	0.002	0.002	0.000	0.000	0.000	0.000
272	A	271	ARG	1	0.851	0.893	41.132	0.053	0.053	0.000	0.000	0.000	0.000
273	A	272	GLN	0	-0.104	-0.051	43.780	0.004	0.004	0.000	0.000	0.000	0.000
274	A	273	HIS	0	-0.052	-0.018	41.644	0.004	0.004	0.000	0.000	0.000	0.000
275	A	274	ALA	0	0.003	0.010	40.185	0.001	0.001	0.000	0.000	0.000	0.000
276	A	275	PRO	0	0.021	0.034	41.316	0.000	0.000	0.000	0.000	0.000	0.000
277	A	276	THR	0	0.021	-0.009	41.684	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	277	ARG	1	0.887	0.959	42.656	0.049	0.049	0.000	0.000	0.000	0.000
279	A	278	ASP	-1	-0.826	-0.880	42.829	-0.057	-0.057	0.000	0.000	0.000	0.000
280	A	279	VAL	0	-0.008	-0.011	40.756	0.002	0.002	0.000	0.000	0.000	0.000
281	A	280	ASP	-1	-0.825	-0.900	44.139	-0.046	-0.046	0.000	0.000	0.000	0.000
282	A	281	VAL	0	0.099	0.038	45.874	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	282	ALA	0	-0.051	-0.018	47.335	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	283	ARG	1	0.840	0.906	47.492	0.043	0.043	0.000	0.000	0.000	0.000
285	A	284	CYS	0	-0.019	-0.016	43.675	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	285	LEU	0	0.005	-0.004	44.988	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	286	SER	0	-0.035	-0.018	46.693	0.000	0.000	0.000	0.000	0.000	0.000
288	A	287	SER	0	0.031	0.002	43.490	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	288	GLU	-1	-0.776	-0.854	43.888	-0.051	-0.051	0.000	0.000	0.000	0.000
290	A	289	THR	0	-0.070	-0.037	46.044	0.001	0.001	0.000	0.000	0.000	0.000
291	A	290	ARG	1	0.885	0.950	41.081	0.066	0.066	0.000	0.000	0.000	0.000
292	A	291	GLU	-1	-0.926	-0.961	40.521	-0.061	-0.061	0.000	0.000	0.000	0.000
293	A	292	ALA	0	0.022	0.015	42.129	0.000	0.000	0.000	0.000	0.000	0.000
294	A	293	TYR	0	-0.007	-0.017	43.932	0.003	0.003	0.000	0.000	0.000	0.000
295	A	294	ALA	0	0.030	0.010	38.567	0.000	0.000	0.000	0.000	0.000	0.000
296	A	295	GLU	-1	-0.825	-0.910	40.025	-0.047	-0.047	0.000	0.000	0.000	0.000
297	A	296	ALA	0	-0.063	-0.025	41.419	0.002	0.002	0.000	0.000	0.000	0.000
298	A	297	LEU	0	-0.034	-0.029	40.587	0.002	0.002	0.000	0.000	0.000	0.000
299	A	298	ALA	0	0.053	0.028	37.427	0.000	0.000	0.000	0.000	0.000	0.000
300	A	299	GLN	0	0.013	0.008	38.962	0.000	0.000	0.000	0.000	0.000	0.000
301	A	300	TRP	0	-0.034	0.008	40.689	0.001	0.001	0.000	0.000	0.000	0.000
302	A	301	VAL	0	0.038	0.017	36.204	0.002	0.002	0.000	0.000	0.000	0.000
303	A	302	LEU	0	-0.013	-0.012	35.059	0.002	0.002	0.000	0.000	0.000	0.000
304	A	303	SER	0	-0.075	-0.046	38.782	0.003	0.003	0.000	0.000	0.000	0.000
305	A	304	GLN	0	-0.096	-0.045	40.515	0.003	0.003	0.000	0.000	0.000	0.000
306	A	305	ASP	-1	-0.912	-0.956	40.949	-0.027	-0.027	0.000	0.000	0.000	0.000
307	A	306	SER	0	-0.040	-0.018	39.951	0.001	0.001	0.000	0.000	0.000	0.000
308	A	307	GLU	-1	-0.847	-0.891	38.057	-0.039	-0.039	0.000	0.000	0.000	0.000
309	A	308	LEU	0	-0.028	-0.009	36.482	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	309	ALA	0	0.010	0.016	34.121	0.002	0.002	0.000	0.000	0.000	0.000
311	A	310	PRO	0	0.026	0.038	36.245	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	311	MET	0	-0.032	0.003	37.012	-0.004	-0.004	0.000	0.000	0.000	0.000
313	A	312	ILE	0	-0.018	-0.004	37.817	0.004	0.004	0.000	0.000	0.000	0.000
314	A	313	SER	0	-0.014	-0.010	38.267	-0.006	-0.006	0.000	0.000	0.000	0.000
315	A	314	ALA	0	0.045	0.023	40.043	0.004	0.004	0.000	0.000	0.000	0.000
316	A	315	THR	0	0.033	0.020	40.135	0.001	0.001	0.000	0.000	0.000	0.000
317	A	316	ALA	0	0.022	0.007	42.722	0.001	0.001	0.000	0.000	0.000	0.000
318	A	317	SER	0	-0.045	-0.040	43.816	0.001	0.001	0.000	0.000	0.000	0.000
319	A	318	THR	0	-0.009	0.008	42.575	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	319	GLN	0	-0.025	-0.013	44.724	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	320	ALA	0	0.021	0.019	48.009	0.003	0.003	0.000	0.000	0.000	0.000
322	A	321	LEU	0	-0.015	-0.012	49.785	0.002	0.002	0.000	0.000	0.000	0.000
323	A	322	ALA	0	0.051	0.021	50.458	0.002	0.002	0.000	0.000	0.000	0.000
324	A	323	ALA	0	-0.039	-0.009	52.348	0.002	0.002	0.000	0.000	0.000	0.000
325	A	324	ILE	0	-0.044	-0.005	54.389	0.002	0.002	0.000	0.000	0.000	0.000
326	A	325	GLN	0	-0.005	-0.009	55.358	0.002	0.002	0.000	0.000	0.000	0.000
327	A	326	GLN	0	-0.001	-0.011	55.170	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	327	GLN	0	-0.044	-0.007	55.508	0.001	0.001	0.000	0.000	0.000	0.000
329	A	328	TYR	0	-0.028	-0.006	50.937	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	329	GLY	0	0.033	0.010	49.164	0.002	0.002	0.000	0.000	0.000	0.000
331	A	330	ALA	0	-0.004	-0.009	44.216	0.001	0.001	0.000	0.000	0.000	0.000
332	A	331	THR	0	-0.030	-0.006	45.058	0.001	0.001	0.000	0.000	0.000	0.000
333	A	332	GLU	-1	-0.955	-0.989	38.495	-0.094	-0.094	0.000	0.000	0.000	0.000
334	A	333	ALA	0	0.022	0.025	38.583	0.003	0.003	0.000	0.000	0.000	0.000
335	A	334	SER	0	0.026	0.011	39.905	-0.002	-0.002	0.000	0.000	0.000	0.000
336	A	335	HIS	0	0.076	0.027	38.372	0.002	0.002	0.000	0.000	0.000	0.000
337	A	336	ALA	0	-0.005	0.005	39.712	-0.002	-0.002	0.000	0.000	0.000	0.000
338	A	337	VAL	0	0.013	0.003	39.301	0.001	0.001	0.000	0.000	0.000	0.000
339	A	338	GLU	-1	-0.768	-0.879	35.315	-0.100	-0.100	0.000	0.000	0.000	0.000
340	A	339	ALA	0	-0.030	-0.020	36.120	-0.003	-0.003	0.000	0.000	0.000	0.000
341	A	340	LEU	0	-0.043	-0.022	37.377	0.001	0.001	0.000	0.000	0.000	0.000
342	A	341	PHE	0	0.023	-0.012	34.370	0.001	0.001	0.000	0.000	0.000	0.000
343	A	342	SER	0	-0.009	0.010	32.790	-0.004	-0.004	0.000	0.000	0.000	0.000
344	A	343	LEU	0	0.047	0.036	33.078	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	344	LEU	0	-0.051	-0.016	35.271	0.002	0.002	0.000	0.000	0.000	0.000
346	A	345	ALA	0	-0.003	-0.005	30.214	0.003	0.003	0.000	0.000	0.000	0.000
347	A	346	ALA	0	0.036	0.029	30.402	0.000	0.000	0.000	0.000	0.000	0.000
348	A	347	ARG	1	0.923	0.957	31.472	0.060	0.060	0.000	0.000	0.000	0.000
349	A	348	LEU	0	-0.030	-0.014	32.611	0.005	0.005	0.000	0.000	0.000	0.000
350	A	349	ALA	0	-0.014	0.002	27.980	0.003	0.003	0.000	0.000	0.000	0.000
351	A	350	GLU	-1	-0.953	-0.982	29.894	-0.066	-0.066	0.000	0.000	0.000	0.000
352	A	351	GLY	0	-0.039	-0.012	31.766	0.006	0.006	0.000	0.000	0.000	0.000
353	A	352	GLY	0	-0.019	-0.014	30.392	0.005	0.005	0.000	0.000	0.000	0.000
354	A	353	ILE	0	-0.095	-0.049	30.012	0.002	0.002	0.000	0.000	0.000	0.000
355	A	354	THR	0	-0.003	0.017	25.811	-0.005	-0.005	0.000	0.000	0.000	0.000
356	A	355	ARG	1	0.864	0.943	25.673	0.058	0.058	0.000	0.000	0.000	0.000
357	A	356	PHE	0	0.010	-0.003	26.829	0.007	0.007	0.000	0.000	0.000	0.000
358	A	357	ILE	0	-0.019	-0.003	27.679	-0.010	-0.010	0.000	0.000	0.000	0.000
359	A	358	VAL	0	0.031	0.016	28.845	0.007	0.007	0.000	0.000	0.000	0.000
360	A	359	ALA	0	-0.010	0.000	30.518	-0.006	-0.006	0.000	0.000	0.000	0.000
361	A	360	GLY	0	0.013	-0.012	32.423	0.006	0.006	0.000	0.000	0.000	0.000
362	A	361	GLY	0	0.001	0.012	30.092	-0.006	-0.006	0.000	0.000	0.000	0.000
363	A	362	GLU	-1	-0.878	-0.939	30.123	-0.140	-0.140	0.000	0.000	0.000	0.000
364	A	363	THR	0	-0.002	-0.025	31.486	-0.004	-0.004	0.000	0.000	0.000	0.000
365	A	364	SER	0	-0.046	-0.041	27.214	-0.002	-0.002	0.000	0.000	0.000	0.000
366	A	365	GLY	0	0.028	0.033	27.169	-0.010	-0.010	0.000	0.000	0.000	0.000
367	A	366	VAL	0	-0.012	-0.011	27.814	-0.005	-0.005	0.000	0.000	0.000	0.000
368	A	367	VAL	0	-0.005	-0.004	27.623	0.002	0.002	0.000	0.000	0.000	0.000
369	A	368	THR	0	-0.036	-0.029	22.760	-0.003	-0.003	0.000	0.000	0.000	0.000
370	A	369	GLN	0	-0.039	-0.023	24.863	-0.008	-0.008	0.000	0.000	0.000	0.000
371	A	370	SER	0	-0.088	-0.052	26.500	0.001	0.001	0.000	0.000	0.000	0.000
372	A	371	LEU	0	-0.015	-0.002	25.200	0.005	0.005	0.000	0.000	0.000	0.000
373	A	372	GLY	0	-0.029	-0.005	24.071	-0.003	-0.003	0.000	0.000	0.000	0.000
374	A	373	ILE	0	-0.047	-0.013	19.360	-0.018	-0.018	0.000	0.000	0.000	0.000
375	A	374	THR	0	0.021	-0.003	17.334	0.004	0.004	0.000	0.000	0.000	0.000
376	A	375	GLY	0	0.008	-0.010	15.503	-0.035	-0.035	0.000	0.000	0.000	0.000
377	A	376	PHE	0	-0.003	-0.007	15.438	0.042	0.042	0.000	0.000	0.000	0.000
378	A	377	HIS	0	0.016	0.022	9.537	-0.014	-0.014	0.000	0.000	0.000	0.000
379	A	378	ILE	0	-0.015	-0.011	14.250	0.053	0.053	0.000	0.000	0.000	0.000
380	A	379	GLY	0	0.011	0.009	16.110	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	380	PRO	0	-0.057	-0.021	18.654	-0.008	-0.008	0.000	0.000	0.000	0.000
382	A	381	CYS	0	-0.005	-0.002	21.757	-0.003	-0.003	0.000	0.000	0.000	0.000
383	A	382	ILE	0	-0.005	0.027	24.653	0.013	0.013	0.000	0.000	0.000	0.000
384	A	383	SER	0	-0.016	-0.022	27.696	0.015	0.015	0.000	0.000	0.000	0.000
385	A	384	PRO	0	0.026	0.009	27.365	-0.010	-0.010	0.000	0.000	0.000	0.000
386	A	385	GLY	0	0.037	0.018	25.371	0.005	0.005	0.000	0.000	0.000	0.000
387	A	386	VAL	0	-0.058	-0.031	25.350	-0.009	-0.009	0.000	0.000	0.000	0.000
388	A	387	PRO	0	0.045	0.023	21.023	0.017	0.017	0.000	0.000	0.000	0.000
389	A	388	TRP	0	-0.059	-0.025	22.298	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	389	VAL	0	-0.002	0.015	18.109	-0.018	-0.018	0.000	0.000	0.000	0.000
391	A	390	ASN	0	0.027	0.003	16.932	0.035	0.035	0.000	0.000	0.000	0.000
392	A	391	ALA	0	-0.020	-0.010	16.662	-0.039	-0.039	0.000	0.000	0.000	0.000
393	A	392	LEU	0	-0.031	-0.017	11.689	0.001	0.001	0.000	0.000	0.000	0.000
394	A	393	HIS	0	-0.007	-0.009	12.993	0.043	0.043	0.000	0.000	0.000	0.000
395	A	394	ALA	0	0.025	0.022	17.334	0.024	0.024	0.000	0.000	0.000	0.000
396	A	395	PRO	0	-0.016	-0.001	19.729	-0.014	-0.014	0.000	0.000	0.000	0.000
397	A	396	VAL	0	0.005	-0.002	21.041	0.013	0.013	0.000	0.000	0.000	0.000
398	A	397	SER	0	0.012	-0.002	21.145	-0.012	-0.012	0.000	0.000	0.000	0.000
399	A	398	LEU	0	-0.020	-0.017	22.475	0.013	0.013	0.000	0.000	0.000	0.000
400	A	399	ALA	0	0.030	0.015	23.522	-0.008	-0.008	0.000	0.000	0.000	0.000
401	A	400	LEU	0	-0.019	-0.003	23.651	0.010	0.010	0.000	0.000	0.000	0.000
402	A	401	LYS	1	0.869	0.952	26.891	0.092	0.092	0.000	0.000	0.000	0.000
403	A	402	SER	0	0.062	0.027	29.580	0.008	0.008	0.000	0.000	0.000	0.000
404	A	403	GLY	0	0.052	0.002	31.348	0.004	0.004	0.000	0.000	0.000	0.000
405	A	404	ASN	0	-0.005	-0.012	35.133	0.007	0.007	0.000	0.000	0.000	0.000
406	A	405	PHE	0	0.029	0.035	28.851	0.003	0.003	0.000	0.000	0.000	0.000
407	A	406	GLY	0	0.041	0.016	32.976	0.002	0.002	0.000	0.000	0.000	0.000
408	A	407	ASP	-1	-0.748	-0.853	33.643	-0.074	-0.074	0.000	0.000	0.000	0.000
409	A	408	GLU	-1	-0.854	-0.937	36.753	-0.057	-0.057	0.000	0.000	0.000	0.000
410	A	409	SER	0	-0.014	-0.023	37.356	0.001	0.001	0.000	0.000	0.000	0.000
411	A	410	PHE	0	0.016	0.015	29.446	0.001	0.001	0.000	0.000	0.000	0.000
412	A	411	PHE	0	0.021	-0.002	33.166	-0.002	-0.002	0.000	0.000	0.000	0.000
413	A	412	ILE	0	0.015	0.019	34.342	0.001	0.001	0.000	0.000	0.000	0.000
414	A	413	ARG	1	0.773	0.876	31.118	0.081	0.081	0.000	0.000	0.000	0.000
415	A	414	ALA	0	0.015	-0.010	29.566	0.000	0.000	0.000	0.000	0.000	0.000
416	A	415	GLN	0	-0.023	-0.026	29.263	0.001	0.001	0.000	0.000	0.000	0.000
417	A	416	ARG	1	0.842	0.883	31.400	0.045	0.045	0.000	0.000	0.000	0.000
418	A	417	GLU	-1	-0.879	-0.926	30.212	-0.062	-0.062	0.000	0.000	0.000	0.000
419	A	418	PHE	0	-0.043	-0.025	25.288	-0.005	-0.005	0.000	0.000	0.000	0.000
420	A	419	GLN	0	-0.041	-0.018	28.207	0.002	0.002	0.000	0.000	0.000	0.000
421	A	420	VAL	0	0.017	0.027	25.673	-0.004	-0.004	0.000	0.000	0.000	0.000

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