FMO DATABASE

FMODB ID: QV37Y

Calculation Name: 5GQT-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5GQT

Chain ID: A

ChEMBL ID:

UniProt ID: Q9SDM9

Base Structure: X-ray

Registration Date: 2023-09-24

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	470
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8821460.828676
FMO2-HF: Nuclear repulsion	8641002.822589
FMO2-HF: Total energy	-180458.006086
FMO2-MP2: Total energy	-180989.190241

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:2:ALA)

Summations of interaction energy for fragment #1(A:2: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.
-2.545	0.851	4.12	-2.602	-4.913	-0.016

Interaction energy analysis for fragmet #1(A:2:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.029 / q_NPA : -0.025

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	4	LYS	1	0.844	0.935	3.902	-0.134	1.144	-0.012	-0.617	-0.648	0.001
4	A	5	LEU	0	-0.022	-0.007	6.282	-0.362	-0.362	0.000	0.000	0.000	0.000
5	A	6	GLU	-1	-0.884	-0.958	9.222	0.081	0.081	0.000	0.000	0.000	0.000
6	A	7	ALA	0	0.036	0.023	12.587	0.003	0.003	0.000	0.000	0.000	0.000
7	A	8	LYS	1	0.842	0.918	13.344	-0.045	-0.045	0.000	0.000	0.000	0.000
8	A	9	GLY	0	0.052	0.006	17.498	0.020	0.020	0.000	0.000	0.000	0.000
9	A	10	GLY	0	-0.030	0.002	20.951	-0.012	-0.012	0.000	0.000	0.000	0.000
10	A	11	GLU	-1	-0.791	-0.861	18.955	0.150	0.150	0.000	0.000	0.000	0.000
11	A	12	MET	0	-0.066	-0.031	22.443	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	13	GLY	0	0.039	0.009	23.882	0.006	0.006	0.000	0.000	0.000	0.000
13	A	14	ASP	-1	-0.928	-0.953	22.653	0.144	0.144	0.000	0.000	0.000	0.000
14	A	15	VAL	0	-0.038	-0.028	16.458	0.006	0.006	0.000	0.000	0.000	0.000
15	A	16	TRP	0	-0.012	0.002	13.683	0.014	0.014	0.000	0.000	0.000	0.000
16	A	17	ASP	-1	-0.789	-0.902	10.578	0.911	0.911	0.000	0.000	0.000	0.000
17	A	18	ASP	-1	-0.731	-0.810	11.161	0.488	0.488	0.000	0.000	0.000	0.000
18	A	19	GLY	0	-0.022	0.014	8.952	-0.027	-0.027	0.000	0.000	0.000	0.000
19	A	20	VAL	0	-0.057	-0.043	3.479	-0.290	0.084	0.022	-0.114	-0.281	0.000
20	A	21	TYR	0	-0.042	-0.033	6.556	-0.287	-0.287	0.000	0.000	0.000	0.000
21	A	22	GLU	-1	-0.876	-0.932	6.854	0.420	0.420	0.000	0.000	0.000	0.000
22	A	23	ASN	0	-0.050	-0.059	8.382	-0.057	-0.057	0.000	0.000	0.000	0.000
23	A	24	VAL	0	0.004	0.016	10.070	0.035	0.035	0.000	0.000	0.000	0.000
24	A	25	ARG	1	0.744	0.845	12.256	-0.249	-0.249	0.000	0.000	0.000	0.000
25	A	26	LYS	1	0.799	0.896	15.940	-0.200	-0.200	0.000	0.000	0.000	0.000
26	A	27	VAL	0	-0.023	-0.002	15.445	0.039	0.039	0.000	0.000	0.000	0.000
27	A	28	TYR	0	-0.026	-0.026	18.091	-0.034	-0.034	0.000	0.000	0.000	0.000
28	A	29	VAL	0	0.019	-0.001	20.225	0.015	0.015	0.000	0.000	0.000	0.000
29	A	30	GLY	0	0.029	0.019	22.655	-0.012	-0.012	0.000	0.000	0.000	0.000
30	A	31	GLN	0	0.023	0.024	25.589	0.004	0.004	0.000	0.000	0.000	0.000
31	A	32	ALA	0	0.049	0.031	27.985	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	33	GLN	0	-0.044	-0.032	29.748	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	34	TYR	0	-0.100	-0.090	30.005	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	35	GLY	0	0.054	0.022	27.178	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	36	ILE	0	0.001	0.010	21.571	0.000	0.000	0.000	0.000	0.000	0.000
36	A	37	ALA	0	-0.007	0.000	24.753	0.001	0.001	0.000	0.000	0.000	0.000
37	A	38	PHE	0	-0.010	-0.009	23.420	0.011	0.011	0.000	0.000	0.000	0.000
38	A	39	VAL	0	0.012	0.004	17.741	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	40	LYS	1	0.853	0.928	18.534	-0.208	-0.208	0.000	0.000	0.000	0.000
40	A	41	PHE	0	0.020	0.015	14.047	-0.015	-0.015	0.000	0.000	0.000	0.000
41	A	42	GLU	-1	-0.753	-0.847	15.823	0.219	0.219	0.000	0.000	0.000	0.000
42	A	43	TYR	0	-0.035	-0.043	10.222	0.039	0.039	0.000	0.000	0.000	0.000
43	A	44	VAL	0	-0.023	-0.014	12.605	-0.061	-0.061	0.000	0.000	0.000	0.000
44	A	45	ASN	0	0.029	0.006	9.889	0.177	0.177	0.000	0.000	0.000	0.000
45	A	46	GLY	0	0.067	0.036	12.544	-0.036	-0.036	0.000	0.000	0.000	0.000
46	A	47	SER	0	-0.082	-0.041	14.754	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	48	GLN	0	-0.048	-0.040	16.628	0.004	0.004	0.000	0.000	0.000	0.000
48	A	49	VAL	0	0.016	0.019	16.018	0.035	0.035	0.000	0.000	0.000	0.000
49	A	50	VAL	0	0.001	0.009	14.151	-0.023	-0.023	0.000	0.000	0.000	0.000
50	A	51	VAL	0	0.000	-0.001	16.003	0.026	0.026	0.000	0.000	0.000	0.000
51	A	52	GLY	0	0.029	0.018	16.243	0.008	0.008	0.000	0.000	0.000	0.000
52	A	53	ASP	-1	-0.912	-0.967	17.126	0.263	0.263	0.000	0.000	0.000	0.000
53	A	54	GLU	-1	-0.850	-0.916	18.421	0.187	0.187	0.000	0.000	0.000	0.000
54	A	55	HIS	1	0.778	0.873	15.709	-0.340	-0.340	0.000	0.000	0.000	0.000
55	A	56	GLY	0	0.089	0.064	20.910	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	57	LYN	0	-0.083	-0.047	24.156	0.009	0.009	0.000	0.000	0.000	0.000
57	A	58	LYS	1	0.842	0.920	26.877	-0.140	-0.140	0.000	0.000	0.000	0.000
58	A	59	THR	0	0.023	-0.007	29.177	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.916	-0.967	32.068	0.075	0.075	0.000	0.000	0.000	0.000
60	A	61	LEU	0	-0.080	-0.033	31.589	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	62	GLY	0	-0.014	0.009	31.176	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	63	VAL	0	-0.085	-0.068	24.919	0.005	0.005	0.000	0.000	0.000	0.000
63	A	64	GLU	-1	-0.881	-0.917	25.924	0.091	0.091	0.000	0.000	0.000	0.000
64	A	65	GLU	-1	-0.879	-0.951	23.061	0.154	0.154	0.000	0.000	0.000	0.000
65	A	66	PHE	0	-0.004	-0.011	18.139	-0.014	-0.014	0.000	0.000	0.000	0.000
66	A	67	GLU	-1	-0.820	-0.898	19.274	0.170	0.170	0.000	0.000	0.000	0.000
67	A	68	ILE	0	-0.064	-0.020	15.015	-0.019	-0.019	0.000	0.000	0.000	0.000
68	A	69	ASP	-1	-0.783	-0.872	18.218	0.110	0.110	0.000	0.000	0.000	0.000
69	A	70	ALA	0	-0.009	-0.017	17.332	0.013	0.013	0.000	0.000	0.000	0.000
70	A	71	ASP	-1	-0.888	-0.939	16.574	0.091	0.091	0.000	0.000	0.000	0.000
71	A	72	ASP	-1	-0.774	-0.896	16.278	0.076	0.076	0.000	0.000	0.000	0.000
72	A	73	TYR	0	-0.019	-0.014	10.902	0.032	0.032	0.000	0.000	0.000	0.000
73	A	74	ILE	0	0.022	0.023	11.812	-0.038	-0.038	0.000	0.000	0.000	0.000
74	A	75	VAL	0	-0.037	-0.018	10.773	0.025	0.025	0.000	0.000	0.000	0.000
75	A	76	TYR	0	-0.052	-0.026	11.664	-0.037	-0.037	0.000	0.000	0.000	0.000
76	A	77	VAL	0	0.009	0.005	13.064	0.024	0.024	0.000	0.000	0.000	0.000
77	A	78	GLU	-1	-0.774	-0.880	15.243	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	79	GLY	0	0.031	0.007	18.281	0.022	0.022	0.000	0.000	0.000	0.000
79	A	80	TYR	0	-0.002	0.006	20.327	-0.016	-0.016	0.000	0.000	0.000	0.000
80	A	81	ARG	1	0.819	0.888	20.962	-0.011	-0.011	0.000	0.000	0.000	0.000
81	A	82	GLU	-1	-0.731	-0.856	23.680	0.031	0.031	0.000	0.000	0.000	0.000
82	A	83	LYS	1	0.816	0.913	27.309	-0.026	-0.026	0.000	0.000	0.000	0.000
83	A	84	VAL	0	0.045	0.026	29.899	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	85	ASN	0	-0.063	-0.056	32.070	0.003	0.003	0.000	0.000	0.000	0.000
85	A	86	ASP	-1	-0.823	-0.887	34.505	0.026	0.026	0.000	0.000	0.000	0.000
86	A	87	MET	0	0.008	0.034	30.862	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	88	THR	0	-0.024	-0.044	31.511	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	89	SER	0	-0.008	-0.016	25.914	0.000	0.000	0.000	0.000	0.000	0.000
89	A	90	GLU	-1	-0.833	-0.881	24.268	0.035	0.035	0.000	0.000	0.000	0.000
90	A	91	MET	0	-0.002	0.025	24.296	0.004	0.004	0.000	0.000	0.000	0.000
91	A	92	ILE	0	0.001	0.001	19.494	-0.011	-0.011	0.000	0.000	0.000	0.000
92	A	93	THR	0	-0.048	-0.037	22.971	0.004	0.004	0.000	0.000	0.000	0.000
93	A	94	PHE	0	-0.001	-0.009	23.573	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	95	LEU	0	0.010	0.003	17.806	0.006	0.006	0.000	0.000	0.000	0.000
95	A	96	SER	0	-0.028	-0.021	19.765	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	97	ILE	0	-0.004	0.007	15.631	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	98	LYS	1	0.886	0.943	16.353	-0.036	-0.036	0.000	0.000	0.000	0.000
98	A	99	THR	0	0.005	-0.003	15.294	0.017	0.017	0.000	0.000	0.000	0.000
99	A	100	PHE	0	0.014	0.024	13.873	-0.023	-0.023	0.000	0.000	0.000	0.000
100	A	101	LYS	1	0.764	0.858	16.117	-0.099	-0.099	0.000	0.000	0.000	0.000
101	A	102	GLY	0	0.020	0.012	19.164	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	103	LYS	1	0.796	0.900	20.250	-0.115	-0.115	0.000	0.000	0.000	0.000
103	A	104	THR	0	-0.013	-0.040	19.913	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	105	SER	0	0.017	0.024	20.729	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	106	HIS	0	-0.038	-0.027	22.485	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	107	PRO	0	0.021	0.037	23.727	0.000	0.000	0.000	0.000	0.000	0.000
107	A	108	ILE	0	0.007	0.008	22.631	0.004	0.004	0.000	0.000	0.000	0.000
108	A	109	GLU	-1	-0.796	-0.881	25.164	0.020	0.020	0.000	0.000	0.000	0.000
109	A	110	LYS	1	0.826	0.896	27.407	-0.019	-0.019	0.000	0.000	0.000	0.000
110	A	111	ARG	1	0.822	0.922	27.231	-0.053	-0.053	0.000	0.000	0.000	0.000
111	A	112	PRO	0	-0.002	-0.001	29.491	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	113	GLY	0	0.009	0.009	27.646	0.005	0.005	0.000	0.000	0.000	0.000
113	A	114	VAL	0	-0.062	-0.039	23.395	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	115	LYS	1	0.826	0.905	21.401	0.012	0.012	0.000	0.000	0.000	0.000
115	A	116	PHE	0	-0.052	-0.031	16.029	-0.015	-0.015	0.000	0.000	0.000	0.000
116	A	117	VAL	0	0.034	0.020	14.707	0.010	0.010	0.000	0.000	0.000	0.000
117	A	118	LEU	0	-0.059	-0.002	11.048	-0.021	-0.021	0.000	0.000	0.000	0.000
118	A	119	HIS	0	0.050	0.007	11.184	0.016	0.016	0.000	0.000	0.000	0.000
119	A	120	GLY	0	0.014	-0.001	8.032	-0.076	-0.076	0.000	0.000	0.000	0.000
120	A	121	GLY	0	-0.006	0.005	7.397	0.032	0.032	0.000	0.000	0.000	0.000
121	A	122	LYS	1	0.883	0.943	6.681	-0.300	-0.300	0.000	0.000	0.000	0.000
122	A	123	ILE	0	-0.012	0.001	5.984	0.079	0.079	0.000	0.000	0.000	0.000
123	A	124	VAL	0	-0.031	-0.025	2.887	-0.444	-0.078	0.193	-0.130	-0.429	0.000
124	A	125	GLY	0	0.040	0.024	6.209	0.229	0.229	0.000	0.000	0.000	0.000
125	A	126	PHE	0	-0.019	-0.006	7.687	-0.111	-0.111	0.000	0.000	0.000	0.000
126	A	127	HIS	0	-0.029	-0.014	8.992	0.057	0.057	0.000	0.000	0.000	0.000
127	A	128	GLY	0	0.032	0.016	12.296	-0.057	-0.057	0.000	0.000	0.000	0.000
128	A	129	ARG	1	0.799	0.896	15.553	-0.128	-0.128	0.000	0.000	0.000	0.000
129	A	130	SER	0	0.027	-0.002	19.232	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	131	THR	0	0.009	-0.001	22.240	0.002	0.002	0.000	0.000	0.000	0.000
131	A	132	ASP	-1	-0.912	-0.942	26.008	0.095	0.095	0.000	0.000	0.000	0.000
132	A	133	VAL	0	0.004	0.007	25.648	0.003	0.003	0.000	0.000	0.000	0.000
133	A	134	LEU	0	-0.008	-0.008	18.279	0.009	0.009	0.000	0.000	0.000	0.000
134	A	135	HIS	0	-0.034	-0.013	21.760	-0.017	-0.017	0.000	0.000	0.000	0.000
135	A	136	SER	0	-0.037	-0.040	18.467	-0.008	-0.008	0.000	0.000	0.000	0.000
136	A	137	LEU	0	0.008	0.007	14.467	0.026	0.026	0.000	0.000	0.000	0.000
137	A	138	GLY	0	0.033	0.015	12.088	-0.060	-0.060	0.000	0.000	0.000	0.000
138	A	139	ALA	0	-0.005	0.001	8.503	0.037	0.037	0.000	0.000	0.000	0.000
139	A	140	TYR	0	-0.035	-0.041	3.430	-0.214	0.052	0.007	-0.051	-0.222	0.000
140	A	141	VAL	0	0.005	-0.002	4.118	-0.239	0.041	0.000	-0.088	-0.192	0.000
141	A	142	SER	0	0.009	-0.011	2.453	-1.290	-1.013	3.317	-1.529	-2.065	-0.014
142	A	143	LEU	0	-0.016	0.002	3.171	0.613	0.264	0.062	0.422	-0.136	0.000
143	A	144	SER	0	0.016	0.003	6.061	0.043	0.043	0.000	0.000	0.000	0.000
144	A	145	SER	0	0.014	-0.003	8.758	-0.051	-0.051	0.000	0.000	0.000	0.000
145	A	146	THR	0	-0.089	-0.042	10.316	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	147	ILE	0	-0.005	0.016	13.564	0.028	0.028	0.000	0.000	0.000	0.000
147	A	148	LYS	1	0.827	0.898	15.079	0.075	0.075	0.000	0.000	0.000	0.000
148	A	149	LEU	0	-0.011	-0.001	18.678	0.005	0.005	0.000	0.000	0.000	0.000
149	A	150	LEU	0	0.002	-0.003	17.546	-0.017	-0.017	0.000	0.000	0.000	0.000
150	A	151	GLY	0	0.055	0.018	18.884	0.023	0.023	0.000	0.000	0.000	0.000
151	A	152	LYS	1	0.831	0.944	18.366	0.220	0.220	0.000	0.000	0.000	0.000
152	A	153	TRP	0	-0.011	-0.015	17.138	0.037	0.037	0.000	0.000	0.000	0.000
153	A	154	ILE	0	-0.029	-0.014	20.331	-0.013	-0.013	0.000	0.000	0.000	0.000
154	A	155	LYS	1	0.890	0.942	23.266	0.150	0.150	0.000	0.000	0.000	0.000
155	A	156	VAL	0	-0.064	-0.027	25.342	0.004	0.004	0.000	0.000	0.000	0.000
156	A	157	GLU	-1	-0.819	-0.897	29.001	-0.088	-0.088	0.000	0.000	0.000	0.000
157	A	158	GLN	0	0.041	-0.006	31.332	0.008	0.008	0.000	0.000	0.000	0.000
158	A	159	LYS	1	0.779	0.879	34.509	0.082	0.082	0.000	0.000	0.000	0.000
159	A	160	GLY	0	-0.025	0.001	37.973	0.003	0.003	0.000	0.000	0.000	0.000
160	A	161	GLU	-1	-0.923	-0.965	39.674	-0.054	-0.054	0.000	0.000	0.000	0.000
161	A	162	GLY	0	0.021	-0.006	38.856	0.000	0.000	0.000	0.000	0.000	0.000
162	A	163	PRO	0	-0.043	-0.003	36.039	0.002	0.002	0.000	0.000	0.000	0.000
163	A	164	GLY	0	0.034	0.024	35.862	0.002	0.002	0.000	0.000	0.000	0.000
164	A	165	LEU	0	0.006	-0.013	32.637	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	166	ARG	1	0.752	0.844	33.550	0.059	0.059	0.000	0.000	0.000	0.000
166	A	167	CYS	0	-0.010	0.004	31.551	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	168	SER	0	-0.042	-0.042	32.837	0.004	0.004	0.000	0.000	0.000	0.000
168	A	169	HIS	0	0.030	0.010	32.079	0.008	0.008	0.000	0.000	0.000	0.000
169	A	170	GLY	0	-0.005	-0.012	34.965	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	171	ILE	0	-0.024	-0.018	31.317	0.000	0.000	0.000	0.000	0.000	0.000
171	A	172	ALA	0	0.021	0.024	35.590	0.001	0.001	0.000	0.000	0.000	0.000
172	A	173	GLN	0	0.009	-0.003	34.528	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	174	VAL	0	0.036	0.035	37.517	0.003	0.003	0.000	0.000	0.000	0.000
174	A	175	GLY	0	0.021	0.019	40.830	0.000	0.000	0.000	0.000	0.000	0.000
175	A	176	ASN	0	-0.026	-0.021	37.322	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	177	LYS	1	0.919	0.952	39.309	0.052	0.052	0.000	0.000	0.000	0.000
177	A	178	ILE	0	0.021	0.011	33.332	0.001	0.001	0.000	0.000	0.000	0.000
178	A	179	TYR	0	0.027	0.013	37.533	0.001	0.001	0.000	0.000	0.000	0.000
179	A	180	SER	0	-0.001	-0.015	36.545	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	181	PHE	0	0.032	0.005	38.587	0.003	0.003	0.000	0.000	0.000	0.000
181	A	182	GLY	0	0.053	0.035	39.258	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	183	GLY	0	0.013	0.006	37.801	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	184	GLU	-1	-0.807	-0.885	36.074	-0.039	-0.039	0.000	0.000	0.000	0.000
184	A	185	PHE	0	0.050	0.013	35.397	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	186	THR	0	0.008	0.007	36.418	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	187	PRO	0	0.050	0.006	35.671	0.001	0.001	0.000	0.000	0.000	0.000
187	A	188	ASN	0	-0.066	-0.028	37.803	0.004	0.004	0.000	0.000	0.000	0.000
188	A	189	GLN	0	0.067	0.038	39.987	0.003	0.003	0.000	0.000	0.000	0.000
189	A	190	PRO	0	-0.060	-0.017	41.198	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	191	ILE	0	0.000	0.009	38.464	0.001	0.001	0.000	0.000	0.000	0.000
191	A	192	ASP	-1	-0.758	-0.843	42.899	-0.044	-0.044	0.000	0.000	0.000	0.000
192	A	193	LYS	1	0.808	0.900	44.942	0.029	0.029	0.000	0.000	0.000	0.000
193	A	194	HIS	0	0.011	0.016	44.131	0.002	0.002	0.000	0.000	0.000	0.000
194	A	195	LEU	0	0.012	0.015	42.571	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	196	TYR	0	-0.026	-0.032	40.120	0.000	0.000	0.000	0.000	0.000	0.000
196	A	197	VAL	0	-0.013	-0.025	40.859	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	198	PHE	0	0.006	0.010	33.966	0.000	0.000	0.000	0.000	0.000	0.000
198	A	199	ASP	-1	-0.818	-0.885	38.782	-0.060	-0.060	0.000	0.000	0.000	0.000
199	A	200	LEU	0	0.010	-0.005	33.742	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	201	GLU	-1	-0.879	-0.927	36.096	-0.079	-0.079	0.000	0.000	0.000	0.000
201	A	202	THR	0	-0.052	-0.052	37.652	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	203	ARG	1	0.734	0.858	32.095	0.091	0.091	0.000	0.000	0.000	0.000
203	A	204	THR	0	-0.036	-0.036	36.198	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	205	TRP	0	-0.061	-0.028	34.738	0.005	0.005	0.000	0.000	0.000	0.000
205	A	206	SER	0	-0.001	0.004	39.962	0.002	0.002	0.000	0.000	0.000	0.000
206	A	207	ILE	0	-0.001	-0.001	43.062	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	208	SER	0	-0.010	-0.010	45.623	0.000	0.000	0.000	0.000	0.000	0.000
208	A	209	PRO	0	-0.038	-0.017	47.269	0.002	0.002	0.000	0.000	0.000	0.000
209	A	210	ALA	0	0.034	0.029	50.114	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	211	THR	0	-0.010	-0.014	52.219	0.002	0.002	0.000	0.000	0.000	0.000
211	A	212	GLY	0	0.041	0.032	53.994	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	213	ASP	-1	-0.856	-0.918	53.782	-0.024	-0.024	0.000	0.000	0.000	0.000
213	A	214	VAL	0	-0.043	-0.038	50.705	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	215	PRO	0	0.005	0.019	47.374	0.001	0.001	0.000	0.000	0.000	0.000
215	A	216	HIS	0	0.088	0.060	50.142	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	217	LEU	0	-0.024	-0.001	48.269	0.001	0.001	0.000	0.000	0.000	0.000
217	A	218	SER	0	-0.025	-0.015	45.232	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	219	CYS	0	-0.058	-0.019	43.656	0.001	0.001	0.000	0.000	0.000	0.000
219	A	220	LEU	0	0.010	0.014	38.461	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	221	GLY	0	0.005	0.000	37.033	0.003	0.003	0.000	0.000	0.000	0.000
221	A	222	VAL	0	0.026	0.011	38.115	0.002	0.002	0.000	0.000	0.000	0.000
222	A	223	ARG	1	0.814	0.920	33.237	0.045	0.045	0.000	0.000	0.000	0.000
223	A	224	MET	0	-0.003	-0.004	37.819	0.004	0.004	0.000	0.000	0.000	0.000
224	A	225	VAL	0	0.007	0.025	36.814	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	226	SER	0	-0.024	-0.032	38.950	0.001	0.001	0.000	0.000	0.000	0.000
226	A	227	VAL	0	0.019	0.016	40.228	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	228	GLY	0	0.047	0.036	42.862	0.002	0.002	0.000	0.000	0.000	0.000
228	A	229	SER	0	-0.037	-0.023	43.463	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	230	THR	0	-0.042	-0.010	45.453	0.000	0.000	0.000	0.000	0.000	0.000
230	A	231	LEU	0	-0.005	0.000	41.391	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	232	TYR	0	0.016	-0.006	42.806	0.003	0.003	0.000	0.000	0.000	0.000
232	A	233	VAL	0	-0.004	-0.012	42.205	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	234	PHE	0	0.011	-0.008	42.373	0.002	0.002	0.000	0.000	0.000	0.000
234	A	235	GLY	0	0.041	0.048	42.063	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	236	GLY	0	-0.026	-0.029	41.411	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	237	ARG	1	0.773	0.873	40.636	0.030	0.030	0.000	0.000	0.000	0.000
237	A	238	ASP	-1	-0.727	-0.871	43.662	-0.025	-0.025	0.000	0.000	0.000	0.000
238	A	239	ALA	0	-0.020	-0.003	45.408	0.000	0.000	0.000	0.000	0.000	0.000
239	A	240	SER	0	-0.085	-0.048	46.411	0.001	0.001	0.000	0.000	0.000	0.000
240	A	241	ARG	1	0.798	0.906	42.929	0.020	0.020	0.000	0.000	0.000	0.000
241	A	242	GLN	0	0.021	0.026	47.448	0.002	0.002	0.000	0.000	0.000	0.000
242	A	243	TYR	0	-0.009	-0.020	43.483	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	244	ASN	0	-0.022	-0.029	45.731	0.002	0.002	0.000	0.000	0.000	0.000
244	A	245	GLY	0	0.040	0.022	47.272	0.000	0.000	0.000	0.000	0.000	0.000
245	A	246	PHE	0	-0.017	-0.017	44.895	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	247	TYR	0	0.000	-0.021	47.176	0.001	0.001	0.000	0.000	0.000	0.000
247	A	248	SER	0	0.002	0.005	46.948	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	249	PHE	0	0.012	-0.005	46.454	0.001	0.001	0.000	0.000	0.000	0.000
249	A	250	ASP	-1	-0.745	-0.832	47.014	-0.036	-0.036	0.000	0.000	0.000	0.000
250	A	251	THR	0	-0.058	-0.046	44.078	0.000	0.000	0.000	0.000	0.000	0.000
251	A	252	THR	0	-0.055	-0.038	47.548	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	253	THR	0	-0.071	-0.058	50.566	0.000	0.000	0.000	0.000	0.000	0.000
253	A	254	ASN	0	-0.090	-0.035	49.153	0.000	0.000	0.000	0.000	0.000	0.000
254	A	255	GLU	-1	-0.824	-0.890	51.368	-0.026	-0.026	0.000	0.000	0.000	0.000
255	A	256	TRP	0	0.000	-0.014	45.375	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	257	LYS	1	0.842	0.897	51.258	0.027	0.027	0.000	0.000	0.000	0.000
257	A	258	LEU	0	-0.055	-0.033	51.398	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	259	LEU	0	-0.049	-0.012	48.951	0.001	0.001	0.000	0.000	0.000	0.000
259	A	260	THR	0	0.008	0.010	51.036	0.001	0.001	0.000	0.000	0.000	0.000
260	A	261	PRO	0	-0.010	0.006	51.576	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	262	VAL	0	0.028	0.003	49.544	0.000	0.000	0.000	0.000	0.000	0.000
262	A	263	GLU	-1	-0.955	-1.000	52.066	-0.016	-0.016	0.000	0.000	0.000	0.000
263	A	264	GLU	-1	-0.956	-0.958	53.953	-0.016	-0.016	0.000	0.000	0.000	0.000
264	A	265	GLY	0	-0.010	0.001	50.524	0.000	0.000	0.000	0.000	0.000	0.000
265	A	266	PRO	0	-0.016	-0.011	46.221	0.001	0.001	0.000	0.000	0.000	0.000
266	A	267	THR	0	-0.006	-0.002	45.790	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	268	PRO	0	0.057	0.041	45.736	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	269	ARG	1	0.758	0.866	41.373	0.023	0.023	0.000	0.000	0.000	0.000
269	A	270	SER	0	-0.038	0.001	40.010	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	271	PHE	0	-0.005	-0.021	34.390	0.002	0.002	0.000	0.000	0.000	0.000
271	A	272	HIS	0	0.022	0.018	35.336	0.001	0.001	0.000	0.000	0.000	0.000
272	A	273	SER	0	-0.040	-0.026	32.719	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	274	MET	0	-0.032	-0.025	35.355	0.003	0.003	0.000	0.000	0.000	0.000
274	A	275	ALA	0	0.030	0.028	35.266	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	276	ALA	0	0.009	-0.006	36.955	0.003	0.003	0.000	0.000	0.000	0.000
276	A	277	ASP	-1	-0.791	-0.873	38.117	-0.033	-0.033	0.000	0.000	0.000	0.000
277	A	278	GLU	-1	-0.893	-0.955	40.419	-0.039	-0.039	0.000	0.000	0.000	0.000
278	A	279	GLU	-1	-0.984	-0.969	43.151	-0.025	-0.025	0.000	0.000	0.000	0.000
279	A	280	ASN	0	-0.054	-0.048	43.504	0.003	0.003	0.000	0.000	0.000	0.000
280	A	281	VAL	0	-0.011	0.004	41.711	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	282	TYR	0	-0.060	-0.059	39.209	0.003	0.003	0.000	0.000	0.000	0.000
282	A	283	VAL	0	-0.014	-0.012	39.882	-0.003	-0.003	0.000	0.000	0.000	0.000
283	A	284	PHE	0	0.040	0.010	34.264	0.002	0.002	0.000	0.000	0.000	0.000
284	A	285	GLY	0	0.030	0.030	37.340	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	286	GLY	0	0.043	-0.003	37.543	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	287	VAL	0	-0.072	-0.038	37.486	0.003	0.003	0.000	0.000	0.000	0.000
287	A	288	SER	0	0.033	-0.004	40.189	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	289	ALA	0	0.056	0.019	43.975	0.000	0.000	0.000	0.000	0.000	0.000
289	A	290	THR	0	-0.053	-0.023	46.283	0.000	0.000	0.000	0.000	0.000	0.000
290	A	291	ALA	0	0.030	0.028	43.113	0.001	0.001	0.000	0.000	0.000	0.000
291	A	292	ARG	1	0.953	0.999	35.016	0.017	0.017	0.000	0.000	0.000	0.000
292	A	293	LEU	0	0.017	0.013	39.572	0.002	0.002	0.000	0.000	0.000	0.000
293	A	294	ASN	0	-0.015	-0.018	38.578	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	295	THR	0	-0.016	-0.002	39.567	0.000	0.000	0.000	0.000	0.000	0.000
295	A	296	LEU	0	0.016	0.007	38.738	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	297	ASP	-1	-0.783	-0.859	41.642	-0.018	-0.018	0.000	0.000	0.000	0.000
297	A	298	SER	0	0.020	-0.008	43.161	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	299	TYR	0	0.051	0.016	45.075	0.002	0.002	0.000	0.000	0.000	0.000
299	A	300	ASN	0	0.062	0.034	46.671	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	301	ILE	0	0.023	-0.001	45.506	0.001	0.001	0.000	0.000	0.000	0.000
301	A	302	VAL	0	-0.009	0.004	49.710	0.001	0.001	0.000	0.000	0.000	0.000
302	A	303	ASP	-1	-0.889	-0.967	52.299	-0.017	-0.017	0.000	0.000	0.000	0.000
303	A	304	LYS	1	0.761	0.887	52.542	0.021	0.021	0.000	0.000	0.000	0.000
304	A	305	LYS	1	0.887	0.953	52.054	0.017	0.017	0.000	0.000	0.000	0.000
305	A	306	TRP	0	0.010	0.006	44.710	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	307	PHE	0	-0.062	-0.021	46.831	0.002	0.002	0.000	0.000	0.000	0.000
307	A	308	HIS	0	-0.028	-0.024	46.185	0.000	0.000	0.000	0.000	0.000	0.000
308	A	309	CYS	0	-0.047	-0.012	43.502	0.000	0.000	0.000	0.000	0.000	0.000
309	A	310	SER	0	-0.012	-0.003	44.539	0.001	0.001	0.000	0.000	0.000	0.000
310	A	311	THR	0	-0.001	-0.006	43.328	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	312	PRO	0	-0.043	-0.011	39.014	0.001	0.001	0.000	0.000	0.000	0.000
312	A	313	GLY	0	-0.001	0.004	40.899	0.002	0.002	0.000	0.000	0.000	0.000
313	A	314	ASP	-1	-0.905	-0.966	39.682	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	315	SER	0	-0.054	-0.025	35.712	0.000	0.000	0.000	0.000	0.000	0.000
315	A	316	LEU	0	-0.015	0.007	33.819	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	317	THR	0	0.033	0.014	34.933	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	318	ALA	0	-0.021	-0.008	35.598	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	319	ARG	1	0.787	0.869	30.711	0.017	0.017	0.000	0.000	0.000	0.000
319	A	320	GLY	0	-0.015	-0.002	33.906	0.000	0.000	0.000	0.000	0.000	0.000
320	A	321	GLY	0	0.002	-0.009	31.153	0.000	0.000	0.000	0.000	0.000	0.000
321	A	322	ALA	0	0.058	0.036	29.321	-0.003	-0.003	0.000	0.000	0.000	0.000
322	A	323	GLY	0	0.027	0.039	28.521	-0.003	-0.003	0.000	0.000	0.000	0.000
323	A	324	LEU	0	-0.048	-0.042	29.441	0.006	0.006	0.000	0.000	0.000	0.000
324	A	325	GLU	-1	-0.806	-0.889	28.716	-0.067	-0.067	0.000	0.000	0.000	0.000
325	A	326	VAL	0	-0.028	-0.010	32.190	0.004	0.004	0.000	0.000	0.000	0.000
326	A	327	VAL	0	-0.049	-0.015	28.823	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	328	GLN	0	0.007	-0.015	31.883	0.000	0.000	0.000	0.000	0.000	0.000
328	A	329	GLY	0	-0.009	0.010	34.670	0.003	0.003	0.000	0.000	0.000	0.000
329	A	330	LYS	1	0.816	0.894	35.723	0.025	0.025	0.000	0.000	0.000	0.000
330	A	331	VAL	0	0.006	0.009	35.260	-0.003	-0.003	0.000	0.000	0.000	0.000
331	A	332	TRP	0	0.025	0.001	28.418	0.003	0.003	0.000	0.000	0.000	0.000
332	A	333	VAL	0	-0.018	-0.008	31.626	-0.003	-0.003	0.000	0.000	0.000	0.000
333	A	334	VAL	0	-0.009	-0.007	25.310	0.002	0.002	0.000	0.000	0.000	0.000
334	A	335	TYR	0	-0.039	-0.027	20.512	-0.004	-0.004	0.000	0.000	0.000	0.000
335	A	336	GLY	0	0.013	0.007	27.067	0.002	0.002	0.000	0.000	0.000	0.000
336	A	337	PHE	0	-0.020	0.008	28.522	0.003	0.003	0.000	0.000	0.000	0.000
337	A	338	ASN	0	0.012	-0.028	31.033	-0.002	-0.002	0.000	0.000	0.000	0.000
338	A	339	GLY	0	-0.041	-0.013	33.592	0.003	0.003	0.000	0.000	0.000	0.000
339	A	340	CYS	0	-0.039	-0.032	29.066	0.004	0.004	0.000	0.000	0.000	0.000
340	A	341	GLU	-1	-0.747	-0.846	25.075	-0.026	-0.026	0.000	0.000	0.000	0.000
341	A	342	VAL	0	-0.036	-0.003	26.957	0.006	0.006	0.000	0.000	0.000	0.000
342	A	343	ASP	-1	-0.788	-0.893	23.130	-0.004	-0.004	0.000	0.000	0.000	0.000
343	A	344	ASP	-1	-0.787	-0.866	25.077	-0.006	-0.006	0.000	0.000	0.000	0.000
344	A	345	VAL	0	-0.018	-0.009	25.376	-0.007	-0.007	0.000	0.000	0.000	0.000
345	A	346	HIS	0	-0.012	0.000	28.514	0.002	0.002	0.000	0.000	0.000	0.000
346	A	347	TYR	0	-0.005	0.008	31.942	-0.004	-0.004	0.000	0.000	0.000	0.000
347	A	348	TYR	0	0.019	-0.021	34.439	0.003	0.003	0.000	0.000	0.000	0.000
348	A	349	ASP	-1	-0.786	-0.904	37.996	-0.022	-0.022	0.000	0.000	0.000	0.000
349	A	350	PRO	0	0.053	0.018	40.065	0.002	0.002	0.000	0.000	0.000	0.000
350	A	351	VAL	0	-0.035	-0.005	42.874	0.001	0.001	0.000	0.000	0.000	0.000
351	A	352	GLN	0	-0.096	-0.062	43.152	0.002	0.002	0.000	0.000	0.000	0.000
352	A	353	ASP	-1	-0.773	-0.843	44.622	-0.013	-0.013	0.000	0.000	0.000	0.000
353	A	354	LYS	1	0.897	0.950	40.455	0.009	0.009	0.000	0.000	0.000	0.000
354	A	355	TRP	0	-0.003	-0.004	35.684	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	356	THR	0	-0.035	-0.020	34.221	0.003	0.003	0.000	0.000	0.000	0.000
356	A	357	GLN	0	0.021	0.025	31.470	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	358	VAL	0	-0.043	-0.032	28.208	0.002	0.002	0.000	0.000	0.000	0.000
358	A	359	GLU	-1	-0.917	-0.948	26.000	0.014	0.014	0.000	0.000	0.000	0.000
359	A	360	THR	0	-0.013	-0.014	22.981	-0.005	-0.005	0.000	0.000	0.000	0.000
360	A	361	PHE	0	-0.034	-0.010	19.595	0.005	0.005	0.000	0.000	0.000	0.000
361	A	362	GLY	0	0.037	0.012	16.753	-0.012	-0.012	0.000	0.000	0.000	0.000
362	A	363	VAL	0	-0.037	-0.028	11.570	-0.015	-0.015	0.000	0.000	0.000	0.000
363	A	364	ARG	1	0.866	0.917	14.233	-0.012	-0.012	0.000	0.000	0.000	0.000
364	A	365	PRO	0	0.002	0.011	16.283	0.008	0.008	0.000	0.000	0.000	0.000
365	A	366	SER	0	0.051	0.041	17.170	0.006	0.006	0.000	0.000	0.000	0.000
366	A	367	GLU	-1	-0.808	-0.876	18.905	-0.008	-0.008	0.000	0.000	0.000	0.000
367	A	368	ARG	1	0.801	0.879	16.755	0.084	0.084	0.000	0.000	0.000	0.000
368	A	369	SER	0	0.022	-0.026	23.924	0.003	0.003	0.000	0.000	0.000	0.000
369	A	370	VAL	0	-0.071	-0.036	25.659	-0.007	-0.007	0.000	0.000	0.000	0.000
370	A	371	PHE	0	0.021	0.017	23.194	-0.004	-0.004	0.000	0.000	0.000	0.000
371	A	372	ALA	0	-0.011	0.013	24.111	0.006	0.006	0.000	0.000	0.000	0.000
372	A	373	SER	0	-0.069	-0.073	24.411	-0.004	-0.004	0.000	0.000	0.000	0.000
373	A	374	ALA	0	0.054	0.037	26.435	0.000	0.000	0.000	0.000	0.000	0.000
374	A	375	ALA	0	0.035	0.027	26.822	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	376	ILE	0	-0.012	-0.009	25.711	0.001	0.001	0.000	0.000	0.000	0.000
376	A	377	GLY	0	-0.001	0.005	27.842	-0.002	-0.002	0.000	0.000	0.000	0.000
377	A	378	LYS	1	0.855	0.932	25.256	0.065	0.065	0.000	0.000	0.000	0.000
378	A	379	HIS	0	0.001	0.021	22.106	0.006	0.006	0.000	0.000	0.000	0.000
379	A	380	ILE	0	0.021	0.022	24.601	0.000	0.000	0.000	0.000	0.000	0.000
380	A	381	VAL	0	-0.027	-0.024	21.047	-0.005	-0.005	0.000	0.000	0.000	0.000
381	A	382	ILE	0	-0.007	-0.015	20.379	0.007	0.007	0.000	0.000	0.000	0.000
382	A	383	PHE	0	-0.016	-0.021	17.818	-0.010	-0.010	0.000	0.000	0.000	0.000
383	A	384	GLY	0	0.026	0.041	19.087	0.013	0.013	0.000	0.000	0.000	0.000
384	A	385	GLY	0	0.024	-0.014	20.269	0.009	0.009	0.000	0.000	0.000	0.000
385	A	386	GLU	-1	-0.818	-0.911	22.266	-0.051	-0.051	0.000	0.000	0.000	0.000
386	A	387	ILE	0	0.016	-0.010	18.873	0.005	0.005	0.000	0.000	0.000	0.000
387	A	388	ALA	0	-0.013	-0.023	22.745	0.012	0.012	0.000	0.000	0.000	0.000
388	A	389	MET	0	-0.020	0.014	25.721	-0.004	-0.004	0.000	0.000	0.000	0.000
389	A	390	ASP	-1	-0.781	-0.893	29.225	-0.024	-0.024	0.000	0.000	0.000	0.000
390	A	391	PRO	0	-0.035	-0.022	30.364	0.002	0.002	0.000	0.000	0.000	0.000
391	A	392	LEU	0	-0.034	-0.012	33.540	0.002	0.002	0.000	0.000	0.000	0.000
392	A	393	ALA	0	0.011	0.001	34.804	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	394	HIS	0	-0.036	-0.029	34.046	0.000	0.000	0.000	0.000	0.000	0.000
394	A	395	VAL	0	-0.068	-0.023	35.069	-0.003	-0.003	0.000	0.000	0.000	0.000
395	A	396	GLY	0	0.039	0.040	33.007	-0.002	-0.002	0.000	0.000	0.000	0.000
396	A	397	PRO	0	-0.003	0.003	27.543	-0.002	-0.002	0.000	0.000	0.000	0.000
397	A	398	GLY	0	0.042	0.021	27.572	-0.004	-0.004	0.000	0.000	0.000	0.000
398	A	399	GLN	0	-0.075	-0.035	21.050	-0.012	-0.012	0.000	0.000	0.000	0.000
399	A	400	LEU	0	-0.020	0.000	22.183	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	401	THR	0	-0.035	-0.017	16.297	-0.007	-0.007	0.000	0.000	0.000	0.000
401	A	402	ASP	-1	-0.852	-0.933	13.689	-0.242	-0.242	0.000	0.000	0.000	0.000
402	A	403	GLY	0	-0.036	-0.012	14.574	-0.026	-0.026	0.000	0.000	0.000	0.000
403	A	404	THR	0	0.020	-0.013	15.165	0.044	0.044	0.000	0.000	0.000	0.000
404	A	405	PHE	0	-0.035	-0.024	13.581	-0.023	-0.023	0.000	0.000	0.000	0.000
405	A	406	ALA	0	0.020	0.013	17.591	0.006	0.006	0.000	0.000	0.000	0.000
406	A	407	LEU	0	-0.001	0.008	19.505	0.004	0.004	0.000	0.000	0.000	0.000
407	A	408	ASP	-1	-0.762	-0.859	22.021	-0.059	-0.059	0.000	0.000	0.000	0.000
408	A	409	THR	0	-0.019	-0.034	23.755	0.009	0.009	0.000	0.000	0.000	0.000
409	A	410	GLU	-1	-0.901	-0.957	27.172	-0.040	-0.040	0.000	0.000	0.000	0.000
410	A	411	THR	0	-0.092	-0.066	23.966	0.003	0.003	0.000	0.000	0.000	0.000
411	A	412	LEU	0	-0.033	-0.006	24.514	0.005	0.005	0.000	0.000	0.000	0.000
412	A	413	GLN	0	0.009	0.024	17.411	0.008	0.008	0.000	0.000	0.000	0.000
413	A	414	TRP	0	0.008	-0.011	18.058	-0.013	-0.013	0.000	0.000	0.000	0.000
414	A	415	GLU	-1	-0.837	-0.922	15.166	-0.132	-0.132	0.000	0.000	0.000	0.000
415	A	416	ARG	1	0.798	0.883	10.475	0.303	0.303	0.000	0.000	0.000	0.000
416	A	417	LEU	0	-0.013	-0.011	12.913	-0.021	-0.021	0.000	0.000	0.000	0.000
417	A	418	ASP	-1	-0.743	-0.816	11.450	-0.331	-0.331	0.000	0.000	0.000	0.000
418	A	419	LYS	1	0.805	0.878	9.998	0.312	0.312	0.000	0.000	0.000	0.000
419	A	420	PHE	0	0.012	0.000	2.646	-1.351	-0.447	0.531	-0.495	-0.940	-0.003
420	A	421	GLY	0	-0.040	-0.010	7.550	0.001	0.001	0.000	0.000	0.000	0.000
421	A	422	GLY	0	-0.005	-0.012	9.852	0.106	0.106	0.000	0.000	0.000	0.000
422	A	423	GLU	-1	-0.959	-0.970	12.621	-0.373	-0.373	0.000	0.000	0.000	0.000
423	A	424	GLU	-1	-0.785	-0.898	14.936	-0.285	-0.285	0.000	0.000	0.000	0.000
424	A	425	GLU	-1	-0.825	-0.889	16.469	-0.223	-0.223	0.000	0.000	0.000	0.000
425	A	426	THR	0	-0.028	-0.026	14.030	0.008	0.008	0.000	0.000	0.000	0.000
426	A	427	PRO	0	-0.004	0.019	17.396	-0.004	-0.004	0.000	0.000	0.000	0.000
427	A	428	SER	0	0.003	0.008	18.665	-0.012	-0.012	0.000	0.000	0.000	0.000
428	A	429	SER	0	0.024	-0.001	17.493	0.008	0.008	0.000	0.000	0.000	0.000
429	A	430	ARG	1	0.780	0.872	19.952	0.148	0.148	0.000	0.000	0.000	0.000
430	A	431	GLY	0	0.054	0.044	22.896	-0.002	-0.002	0.000	0.000	0.000	0.000
431	A	432	TRP	0	-0.132	-0.084	25.740	0.001	0.001	0.000	0.000	0.000	0.000
432	A	433	THR	0	0.017	0.007	25.642	0.001	0.001	0.000	0.000	0.000	0.000
433	A	434	ALA	0	-0.015	0.026	28.963	0.004	0.004	0.000	0.000	0.000	0.000
434	A	435	SER	0	0.010	-0.015	28.005	-0.007	-0.007	0.000	0.000	0.000	0.000
435	A	436	THR	0	-0.012	0.001	29.629	0.007	0.007	0.000	0.000	0.000	0.000
436	A	437	THR	0	0.015	0.003	29.612	-0.009	-0.009	0.000	0.000	0.000	0.000
437	A	438	ALA	0	-0.003	0.007	29.994	0.005	0.005	0.000	0.000	0.000	0.000
438	A	439	THR	0	-0.062	-0.051	30.613	-0.004	-0.004	0.000	0.000	0.000	0.000
439	A	440	ILE	0	0.024	0.016	29.808	0.006	0.006	0.000	0.000	0.000	0.000
440	A	441	ASP	-1	-0.795	-0.865	30.424	-0.105	-0.105	0.000	0.000	0.000	0.000
441	A	442	GLY	0	-0.040	-0.015	31.590	-0.002	-0.002	0.000	0.000	0.000	0.000
442	A	443	LYS	1	0.774	0.878	24.027	0.147	0.147	0.000	0.000	0.000	0.000
443	A	444	LYS	1	0.979	0.984	29.021	0.077	0.077	0.000	0.000	0.000	0.000
444	A	445	GLY	0	0.016	-0.006	26.067	-0.009	-0.009	0.000	0.000	0.000	0.000
445	A	446	LEU	0	-0.005	0.025	22.493	0.009	0.009	0.000	0.000	0.000	0.000
446	A	447	VAL	0	-0.006	0.001	25.561	-0.010	-0.010	0.000	0.000	0.000	0.000
447	A	448	MET	0	-0.037	-0.004	24.513	0.010	0.010	0.000	0.000	0.000	0.000
448	A	449	HIS	0	0.016	-0.004	27.264	-0.001	-0.001	0.000	0.000	0.000	0.000
449	A	450	GLY	0	0.052	0.032	29.596	0.006	0.006	0.000	0.000	0.000	0.000
450	A	451	GLY	0	0.035	-0.012	27.811	-0.009	-0.009	0.000	0.000	0.000	0.000
451	A	452	LYS	1	0.761	0.886	28.403	0.051	0.051	0.000	0.000	0.000	0.000
452	A	453	ALA	0	0.049	0.019	25.717	-0.008	-0.008	0.000	0.000	0.000	0.000
453	A	454	PRO	0	0.016	-0.005	22.167	0.010	0.010	0.000	0.000	0.000	0.000
454	A	455	THR	0	-0.051	-0.062	25.077	0.006	0.006	0.000	0.000	0.000	0.000
455	A	456	ASN	0	-0.044	-0.032	28.013	0.004	0.004	0.000	0.000	0.000	0.000
456	A	457	ASP	-1	-0.832	-0.864	29.453	-0.067	-0.067	0.000	0.000	0.000	0.000
457	A	458	ARG	1	0.786	0.876	30.267	0.052	0.052	0.000	0.000	0.000	0.000
458	A	459	PHE	0	-0.004	0.006	24.571	-0.003	-0.003	0.000	0.000	0.000	0.000
459	A	460	ASP	-1	-0.879	-0.949	29.925	-0.092	-0.092	0.000	0.000	0.000	0.000
460	A	461	ASP	-1	-0.823	-0.876	26.453	-0.130	-0.130	0.000	0.000	0.000	0.000
461	A	462	LEU	0	0.001	0.020	28.830	0.004	0.004	0.000	0.000	0.000	0.000
462	A	463	PHE	0	0.013	-0.003	22.161	-0.005	-0.005	0.000	0.000	0.000	0.000
463	A	464	PHE	0	-0.004	-0.010	24.811	0.010	0.010	0.000	0.000	0.000	0.000
464	A	465	TYR	0	0.021	0.023	17.586	-0.019	-0.019	0.000	0.000	0.000	0.000
465	A	466	GLY	0	0.035	0.010	22.616	0.016	0.016	0.000	0.000	0.000	0.000
466	A	467	ILE	0	0.023	-0.001	23.032	-0.013	-0.013	0.000	0.000	0.000	0.000
467	A	468	ASP	-1	-0.869	-0.923	21.484	-0.166	-0.166	0.000	0.000	0.000	0.000
468	A	469	SER	0	-0.026	-0.040	24.582	0.005	0.005	0.000	0.000	0.000	0.000
469	A	470	ALA	0	-0.057	-0.002	24.226	0.009	0.009	0.000	0.000	0.000	0.000
470	A	471	LEU	0	0.015	0.012	25.287	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ALA)