FMO DATABASE

FMODB ID: 2JNQR

Calculation Name: 2BGH-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2BGH

Chain ID: A

ChEMBL ID:

UniProt ID: Q70PR7

Base Structure: X-ray

Registration Date: 2023-06-22

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	417
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7487658.690159
FMO2-HF: Nuclear repulsion	7323686.400963
FMO2-HF: Total energy	-163972.289196
FMO2-MP2: Total energy	-164448.000535

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:4:GLN)

Summations of interaction energy for fragment #1(A:4:GLN)

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.
-26.423	-22.105	11.864	-7.227	-8.956	-0.061

Interaction energy analysis for fragmet #1(A:4:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.011 / q_NPA : 0.003

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	6	GLU	-1	-0.893	-0.920	2.166	-11.926	-8.364	3.565	-3.451	-3.676	-0.022
4	A	7	LYS	1	0.834	0.899	4.241	0.864	0.947	-0.001	-0.028	-0.054	0.000
5	A	8	VAL	0	-0.016	-0.008	7.859	-0.147	-0.147	0.000	0.000	0.000	0.000
6	A	9	SER	0	-0.039	-0.040	10.634	0.116	0.116	0.000	0.000	0.000	0.000
7	A	10	GLU	-1	-0.852	-0.930	13.113	0.242	0.242	0.000	0.000	0.000	0.000
8	A	11	GLU	-1	-0.847	-0.872	15.731	-0.462	-0.462	0.000	0.000	0.000	0.000
9	A	12	LEU	0	0.011	0.006	19.472	0.039	0.039	0.000	0.000	0.000	0.000
10	A	13	ILE	0	-0.037	-0.012	21.504	-0.018	-0.018	0.000	0.000	0.000	0.000
11	A	14	LEU	0	0.058	0.030	24.756	0.030	0.030	0.000	0.000	0.000	0.000
12	A	15	PRO	0	0.007	0.010	28.512	-0.018	-0.018	0.000	0.000	0.000	0.000
13	A	16	SER	0	-0.051	-0.029	31.362	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	17	SER	0	-0.047	-0.032	32.616	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	18	PRO	0	0.011	0.006	34.458	0.007	0.007	0.000	0.000	0.000	0.000
16	A	19	THR	0	-0.007	-0.036	34.859	0.000	0.000	0.000	0.000	0.000	0.000
17	A	20	PRO	0	-0.041	-0.012	37.302	0.004	0.004	0.000	0.000	0.000	0.000
18	A	21	GLN	0	0.046	0.016	40.676	0.008	0.008	0.000	0.000	0.000	0.000
19	A	22	SER	0	-0.019	-0.009	42.256	0.004	0.004	0.000	0.000	0.000	0.000
20	A	23	LEU	0	-0.037	-0.004	40.642	0.004	0.004	0.000	0.000	0.000	0.000
21	A	24	LYS	1	0.883	0.935	41.919	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	25	CYS	0	-0.025	0.026	33.934	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	26	TYR	0	-0.036	-0.049	36.073	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	27	LYS	1	0.839	0.917	38.086	-0.038	-0.038	0.000	0.000	0.000	0.000
25	A	28	ILE	0	0.027	0.020	35.273	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	29	SER	0	-0.008	-0.026	38.337	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	30	HIS	0	-0.005	-0.027	39.509	0.010	0.010	0.000	0.000	0.000	0.000
28	A	31	LEU	0	0.002	0.003	37.883	0.009	0.009	0.000	0.000	0.000	0.000
29	A	32	ASP	-1	-0.728	-0.790	35.112	0.126	0.126	0.000	0.000	0.000	0.000
30	A	33	GLN	0	-0.033	-0.006	35.253	0.013	0.013	0.000	0.000	0.000	0.000
31	A	34	LEU	0	0.021	0.007	36.679	0.014	0.014	0.000	0.000	0.000	0.000
32	A	35	LEU	0	0.006	0.020	31.028	0.013	0.013	0.000	0.000	0.000	0.000
33	A	36	LEU	0	0.011	0.009	27.755	0.002	0.002	0.000	0.000	0.000	0.000
34	A	37	THR	0	-0.009	-0.042	28.690	-0.018	-0.018	0.000	0.000	0.000	0.000
35	A	38	CYS	0	-0.038	-0.002	24.297	0.005	0.005	0.000	0.000	0.000	0.000
36	A	39	HIS	0	-0.031	0.000	21.523	-0.061	-0.061	0.000	0.000	0.000	0.000
37	A	40	ILE	0	-0.026	-0.009	22.958	0.027	0.027	0.000	0.000	0.000	0.000
38	A	41	PRO	0	0.010	0.024	17.601	-0.033	-0.033	0.000	0.000	0.000	0.000
39	A	42	PHE	0	-0.024	-0.013	18.705	-0.012	-0.012	0.000	0.000	0.000	0.000
40	A	43	ILE	0	0.007	0.001	12.673	-0.027	-0.027	0.000	0.000	0.000	0.000
41	A	44	LEU	0	-0.025	-0.001	15.909	0.018	0.018	0.000	0.000	0.000	0.000
42	A	45	PHE	0	0.019	0.007	10.119	-0.079	-0.079	0.000	0.000	0.000	0.000
43	A	46	TYR	0	0.006	-0.022	15.155	0.076	0.076	0.000	0.000	0.000	0.000
44	A	47	PRO	0	0.004	0.010	15.438	-0.102	-0.102	0.000	0.000	0.000	0.000
45	A	48	ASN	0	0.028	0.012	16.620	-0.076	-0.076	0.000	0.000	0.000	0.000
46	A	49	PRO	0	-0.010	0.002	17.902	0.065	0.065	0.000	0.000	0.000	0.000
47	A	50	LEU	0	-0.034	-0.026	21.683	-0.016	-0.016	0.000	0.000	0.000	0.000
48	A	51	ASP	-1	-0.911	-0.944	24.594	-0.328	-0.328	0.000	0.000	0.000	0.000
49	A	52	SER	0	-0.054	-0.032	24.458	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	53	ASN	0	-0.029	-0.032	21.957	-0.022	-0.022	0.000	0.000	0.000	0.000
51	A	54	LEU	0	-0.010	0.004	22.205	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	55	ASP	-1	-0.846	-0.919	18.803	-1.044	-1.044	0.000	0.000	0.000	0.000
53	A	56	PRO	0	0.040	0.012	14.969	0.086	0.086	0.000	0.000	0.000	0.000
54	A	57	ALA	0	0.044	0.029	17.198	0.087	0.087	0.000	0.000	0.000	0.000
55	A	58	GLN	0	-0.002	-0.005	18.793	0.075	0.075	0.000	0.000	0.000	0.000
56	A	59	THR	0	-0.011	-0.006	18.847	0.082	0.082	0.000	0.000	0.000	0.000
57	A	60	SER	0	-0.005	-0.045	16.343	0.077	0.077	0.000	0.000	0.000	0.000
58	A	61	GLN	0	-0.077	-0.024	19.481	0.043	0.043	0.000	0.000	0.000	0.000
59	A	62	HIS	0	0.014	0.004	22.725	0.074	0.074	0.000	0.000	0.000	0.000
60	A	63	LEU	0	0.032	0.043	19.128	0.050	0.050	0.000	0.000	0.000	0.000
61	A	64	LYS	1	0.814	0.883	18.126	0.555	0.555	0.000	0.000	0.000	0.000
62	A	65	GLN	0	0.000	0.002	23.285	0.032	0.032	0.000	0.000	0.000	0.000
63	A	66	SER	0	0.000	-0.017	25.854	0.036	0.036	0.000	0.000	0.000	0.000
64	A	67	LEU	0	0.005	0.009	22.865	0.029	0.029	0.000	0.000	0.000	0.000
65	A	68	SER	0	0.019	-0.003	26.675	0.026	0.026	0.000	0.000	0.000	0.000
66	A	69	LYS	1	0.934	0.964	28.590	0.152	0.152	0.000	0.000	0.000	0.000
67	A	70	VAL	0	-0.009	-0.008	28.583	0.017	0.017	0.000	0.000	0.000	0.000
68	A	71	LEU	0	0.018	0.007	27.023	0.020	0.020	0.000	0.000	0.000	0.000
69	A	72	THR	0	-0.029	-0.012	31.221	0.010	0.010	0.000	0.000	0.000	0.000
70	A	73	HIS	0	-0.034	-0.013	34.408	0.014	0.014	0.000	0.000	0.000	0.000
71	A	74	PHE	0	-0.001	-0.024	31.105	0.012	0.012	0.000	0.000	0.000	0.000
72	A	75	TYR	0	0.028	0.011	32.217	0.012	0.012	0.000	0.000	0.000	0.000
73	A	76	PRO	0	-0.012	-0.033	32.775	0.006	0.006	0.000	0.000	0.000	0.000
74	A	77	LEU	0	-0.030	-0.015	28.272	0.013	0.013	0.000	0.000	0.000	0.000
75	A	78	ALA	0	0.018	0.016	28.342	0.007	0.007	0.000	0.000	0.000	0.000
76	A	79	GLY	0	0.010	0.011	29.445	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	80	ARG	1	0.785	0.882	25.354	-0.084	-0.084	0.000	0.000	0.000	0.000
78	A	81	ILE	0	0.015	-0.002	29.259	-0.014	-0.014	0.000	0.000	0.000	0.000
79	A	82	ASN	0	-0.070	-0.033	32.108	0.021	0.021	0.000	0.000	0.000	0.000
80	A	83	VAL	0	0.074	0.010	31.645	-0.010	-0.010	0.000	0.000	0.000	0.000
81	A	84	ASN	0	0.013	-0.007	34.546	0.001	0.001	0.000	0.000	0.000	0.000
82	A	85	SER	0	-0.008	0.027	37.455	-0.012	-0.012	0.000	0.000	0.000	0.000
83	A	86	SER	0	-0.058	-0.041	37.754	-0.012	-0.012	0.000	0.000	0.000	0.000
84	A	87	VAL	0	0.042	0.011	33.309	0.011	0.011	0.000	0.000	0.000	0.000
85	A	88	ASP	-1	-0.848	-0.906	34.191	0.071	0.071	0.000	0.000	0.000	0.000
86	A	90	ASN	0	0.007	-0.003	31.830	-0.015	-0.015	0.000	0.000	0.000	0.000
87	A	91	ASP	-1	-0.784	-0.866	31.396	-0.027	-0.027	0.000	0.000	0.000	0.000
88	A	92	SER	0	0.001	-0.012	27.599	-0.010	-0.010	0.000	0.000	0.000	0.000
89	A	93	GLY	0	-0.007	0.013	26.241	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	94	VAL	0	-0.015	0.001	23.326	0.030	0.030	0.000	0.000	0.000	0.000
91	A	95	PRO	0	-0.010	-0.002	19.161	-0.043	-0.043	0.000	0.000	0.000	0.000
92	A	96	PHE	0	0.007	0.007	17.364	0.024	0.024	0.000	0.000	0.000	0.000
93	A	97	VAL	0	-0.026	-0.017	11.871	-0.041	-0.041	0.000	0.000	0.000	0.000
94	A	98	GLU	-1	-0.758	-0.852	12.691	-0.787	-0.787	0.000	0.000	0.000	0.000
95	A	99	ALA	0	-0.014	-0.010	7.666	0.013	0.013	0.000	0.000	0.000	0.000
96	A	100	ARG	1	0.780	0.875	6.592	5.307	5.307	0.000	0.000	0.000	0.000
97	A	101	VAL	0	0.021	0.003	3.417	-1.493	-1.104	0.011	-0.139	-0.261	0.000
98	A	102	GLN	0	-0.036	-0.010	1.900	-13.248	-13.300	8.291	-3.560	-4.679	-0.039
99	A	103	ALA	0	0.016	-0.004	4.415	0.650	0.905	-0.001	-0.023	-0.231	0.000
100	A	104	GLN	0	0.017	0.003	5.946	0.188	0.188	0.000	0.000	0.000	0.000
101	A	105	LEU	0	0.010	-0.028	8.743	0.105	0.105	0.000	0.000	0.000	0.000
102	A	106	SER	0	0.010	-0.020	10.462	0.150	0.150	0.000	0.000	0.000	0.000
103	A	107	GLN	0	-0.046	-0.015	8.710	0.098	0.098	0.000	0.000	0.000	0.000
104	A	108	ALA	0	-0.018	0.003	6.326	0.248	0.248	0.000	0.000	0.000	0.000
105	A	109	ILE	0	-0.012	-0.004	7.643	0.404	0.404	0.000	0.000	0.000	0.000
106	A	110	GLN	0	-0.017	-0.009	10.663	0.134	0.134	0.000	0.000	0.000	0.000
107	A	111	ASN	0	-0.041	-0.034	11.716	0.007	0.007	0.000	0.000	0.000	0.000
108	A	112	VAL	0	0.035	0.035	10.041	0.195	0.195	0.000	0.000	0.000	0.000
109	A	113	VAL	0	-0.017	-0.006	11.760	-0.045	-0.045	0.000	0.000	0.000	0.000
110	A	114	GLU	-1	-0.839	-0.905	11.344	2.034	2.034	0.000	0.000	0.000	0.000
111	A	115	LEU	0	0.027	0.010	11.586	0.123	0.123	0.000	0.000	0.000	0.000
112	A	116	GLU	-1	-0.686	-0.821	12.768	0.954	0.954	0.000	0.000	0.000	0.000
113	A	117	LYS	1	0.755	0.862	7.507	-2.533	-2.533	0.000	0.000	0.000	0.000
114	A	118	LEU	0	0.022	0.008	7.917	0.080	0.080	0.000	0.000	0.000	0.000
115	A	119	ASP	-1	-0.796	-0.883	10.278	0.977	0.977	0.000	0.000	0.000	0.000
116	A	120	GLN	0	-0.106	-0.051	4.272	-1.157	-1.076	-0.001	-0.026	-0.055	0.000
117	A	121	TYR	0	0.003	-0.023	5.161	-0.173	-0.173	0.000	0.000	0.000	0.000
118	A	122	LEU	0	0.030	0.036	10.381	-0.202	-0.202	0.000	0.000	0.000	0.000
119	A	123	PRO	0	-0.086	-0.032	12.840	0.096	0.096	0.000	0.000	0.000	0.000
120	A	124	SER	0	0.008	-0.001	14.736	0.053	0.053	0.000	0.000	0.000	0.000
121	A	125	ALA	0	0.039	0.025	16.103	0.041	0.041	0.000	0.000	0.000	0.000
122	A	126	ALA	0	0.034	0.013	17.428	-0.098	-0.098	0.000	0.000	0.000	0.000
123	A	127	TYR	0	0.020	-0.001	19.508	-0.103	-0.103	0.000	0.000	0.000	0.000
124	A	128	PRO	0	0.029	0.005	20.268	0.080	0.080	0.000	0.000	0.000	0.000
125	A	129	GLY	0	0.039	0.018	20.372	-0.011	-0.011	0.000	0.000	0.000	0.000
126	A	130	GLY	0	0.016	0.026	16.200	0.107	0.107	0.000	0.000	0.000	0.000
127	A	131	LYS	1	0.906	0.938	8.825	-3.126	-3.126	0.000	0.000	0.000	0.000
128	A	132	ILE	0	-0.061	-0.036	13.693	0.025	0.025	0.000	0.000	0.000	0.000
129	A	133	GLU	-1	-0.897	-0.937	16.733	0.539	0.539	0.000	0.000	0.000	0.000
130	A	134	VAL	0	0.000	0.000	19.647	0.015	0.015	0.000	0.000	0.000	0.000
131	A	135	ASN	0	0.011	0.007	20.403	-0.007	-0.007	0.000	0.000	0.000	0.000
132	A	136	GLU	-1	-0.857	-0.923	23.071	0.313	0.313	0.000	0.000	0.000	0.000
133	A	137	ASP	-1	-0.875	-0.937	25.849	0.192	0.192	0.000	0.000	0.000	0.000
134	A	138	VAL	0	-0.022	0.000	23.010	-0.038	-0.038	0.000	0.000	0.000	0.000
135	A	139	PRO	0	-0.023	-0.003	25.939	0.019	0.019	0.000	0.000	0.000	0.000
136	A	140	LEU	0	-0.008	-0.013	23.017	0.008	0.008	0.000	0.000	0.000	0.000
137	A	141	ALA	0	0.014	0.016	19.634	-0.014	-0.014	0.000	0.000	0.000	0.000
138	A	142	VAL	0	-0.013	-0.016	18.460	0.022	0.022	0.000	0.000	0.000	0.000
139	A	143	LYS	1	0.844	0.926	10.001	-0.620	-0.620	0.000	0.000	0.000	0.000
140	A	144	ILE	0	0.000	0.021	14.191	0.031	0.031	0.000	0.000	0.000	0.000
141	A	145	SER	0	-0.039	-0.031	8.738	-0.010	-0.010	0.000	0.000	0.000	0.000
142	A	146	PHE	0	0.029	0.009	10.842	0.118	0.118	0.000	0.000	0.000	0.000
143	A	147	PHE	0	0.011	-0.004	6.999	-0.628	-0.628	0.000	0.000	0.000	0.000
144	A	148	GLU	-1	-0.838	-0.925	7.532	-4.134	-4.134	0.000	0.000	0.000	0.000
145	A	149	CYM	-1	-0.922	-0.861	10.679	-1.085	-1.085	0.000	0.000	0.000	0.000
146	A	150	GLY	0	0.028	0.023	13.038	0.158	0.158	0.000	0.000	0.000	0.000
147	A	151	GLY	0	0.026	-0.023	13.553	0.124	0.124	0.000	0.000	0.000	0.000
148	A	152	THR	0	-0.032	-0.036	12.679	-0.171	-0.171	0.000	0.000	0.000	0.000
149	A	153	ALA	0	-0.012	0.004	10.904	0.120	0.120	0.000	0.000	0.000	0.000
150	A	154	ILE	0	-0.003	-0.004	12.885	-0.081	-0.081	0.000	0.000	0.000	0.000
151	A	155	GLY	0	0.012	0.020	14.759	0.069	0.069	0.000	0.000	0.000	0.000
152	A	156	VAL	0	-0.051	-0.040	15.602	-0.047	-0.047	0.000	0.000	0.000	0.000
153	A	157	ASN	0	0.027	0.009	17.428	0.046	0.046	0.000	0.000	0.000	0.000
154	A	158	LEU	0	0.008	-0.005	20.437	-0.042	-0.042	0.000	0.000	0.000	0.000
155	A	159	SER	0	0.072	0.047	24.241	0.014	0.014	0.000	0.000	0.000	0.000
156	A	160	HIS	0	-0.045	-0.033	26.535	-0.022	-0.022	0.000	0.000	0.000	0.000
157	A	161	LYS	1	0.753	0.878	28.483	-0.211	-0.211	0.000	0.000	0.000	0.000
158	A	162	ILE	0	-0.040	-0.034	29.568	-0.018	-0.018	0.000	0.000	0.000	0.000
159	A	163	ALA	0	-0.018	-0.007	29.131	-0.022	-0.022	0.000	0.000	0.000	0.000
160	A	164	ASP	-1	-0.707	-0.799	30.201	0.118	0.118	0.000	0.000	0.000	0.000
161	A	165	VAL	0	0.051	0.001	26.712	-0.011	-0.011	0.000	0.000	0.000	0.000
162	A	166	LEU	0	-0.016	0.004	28.750	-0.016	-0.016	0.000	0.000	0.000	0.000
163	A	167	SER	0	0.023	0.000	30.940	-0.021	-0.021	0.000	0.000	0.000	0.000
164	A	168	LEU	0	0.023	0.016	23.314	-0.017	-0.017	0.000	0.000	0.000	0.000
165	A	169	ALA	0	0.017	0.008	27.217	-0.021	-0.021	0.000	0.000	0.000	0.000
166	A	170	THR	0	-0.051	-0.026	28.502	-0.023	-0.023	0.000	0.000	0.000	0.000
167	A	171	PHE	0	0.007	0.002	23.925	-0.015	-0.015	0.000	0.000	0.000	0.000
168	A	172	LEU	0	0.024	0.015	22.594	-0.024	-0.024	0.000	0.000	0.000	0.000
169	A	173	ASN	0	-0.023	-0.010	26.445	-0.037	-0.037	0.000	0.000	0.000	0.000
170	A	174	ALA	0	0.016	0.018	29.407	-0.016	-0.016	0.000	0.000	0.000	0.000
171	A	175	TRP	0	-0.021	-0.008	20.655	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	176	THR	0	-0.013	-0.023	24.687	-0.019	-0.019	0.000	0.000	0.000	0.000
173	A	177	ALA	0	-0.001	0.001	27.121	-0.019	-0.019	0.000	0.000	0.000	0.000
174	A	178	THR	0	-0.076	-0.053	29.738	-0.010	-0.010	0.000	0.000	0.000	0.000
175	A	179	CYS	0	-0.134	-0.061	25.431	-0.022	-0.022	0.000	0.000	0.000	0.000
176	A	180	ARG	1	0.839	0.919	28.025	0.135	0.135	0.000	0.000	0.000	0.000
177	A	181	GLY	0	-0.023	0.000	30.051	0.001	0.001	0.000	0.000	0.000	0.000
178	A	182	GLU	-1	-0.870	-0.899	32.990	-0.115	-0.115	0.000	0.000	0.000	0.000
179	A	183	THR	0	-0.075	-0.057	35.182	0.001	0.001	0.000	0.000	0.000	0.000
180	A	184	GLU	-1	-0.976	-0.975	38.434	-0.051	-0.051	0.000	0.000	0.000	0.000
181	A	185	ILE	0	0.000	-0.006	33.640	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	186	VAL	0	-0.029	-0.015	35.618	0.006	0.006	0.000	0.000	0.000	0.000
183	A	187	LEU	0	-0.003	0.004	35.712	0.003	0.003	0.000	0.000	0.000	0.000
184	A	188	PRO	0	0.011	0.024	34.698	0.007	0.007	0.000	0.000	0.000	0.000
185	A	189	ASN	0	-0.020	-0.021	36.785	0.003	0.003	0.000	0.000	0.000	0.000
186	A	190	PHE	0	0.062	0.023	33.301	0.007	0.007	0.000	0.000	0.000	0.000
187	A	191	ASP	-1	-0.766	-0.867	38.717	0.037	0.037	0.000	0.000	0.000	0.000
188	A	192	LEU	0	-0.024	-0.019	41.934	0.002	0.002	0.000	0.000	0.000	0.000
189	A	193	ALA	0	0.060	0.047	39.165	0.002	0.002	0.000	0.000	0.000	0.000
190	A	194	ALA	0	0.034	0.009	41.269	0.003	0.003	0.000	0.000	0.000	0.000
191	A	195	ARG	1	0.737	0.853	43.421	-0.035	-0.035	0.000	0.000	0.000	0.000
192	A	196	HIS	0	-0.007	-0.004	44.480	0.001	0.001	0.000	0.000	0.000	0.000
193	A	197	PHE	0	0.023	0.008	42.188	0.003	0.003	0.000	0.000	0.000	0.000
194	A	198	PRO	0	0.007	0.005	43.374	0.005	0.005	0.000	0.000	0.000	0.000
195	A	199	PRO	0	-0.020	0.004	42.216	0.004	0.004	0.000	0.000	0.000	0.000
196	A	200	VAL	0	0.004	0.000	43.925	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	201	ASP	-1	-0.891	-0.937	44.318	0.099	0.099	0.000	0.000	0.000	0.000
198	A	202	ASN	0	-0.073	-0.052	43.211	0.004	0.004	0.000	0.000	0.000	0.000
199	A	203	THR	0	-0.007	0.005	40.339	0.007	0.007	0.000	0.000	0.000	0.000
200	A	204	PRO	0	0.010	0.010	38.826	0.002	0.002	0.000	0.000	0.000	0.000
201	A	205	SER	0	-0.005	0.008	33.749	-0.009	-0.009	0.000	0.000	0.000	0.000
202	A	206	PRO	0	-0.056	-0.017	33.511	0.009	0.009	0.000	0.000	0.000	0.000
203	A	207	GLU	-1	-0.899	-0.950	30.787	0.327	0.327	0.000	0.000	0.000	0.000
204	A	208	LEU	0	-0.044	-0.032	24.947	-0.007	-0.007	0.000	0.000	0.000	0.000
205	A	209	VAL	0	0.040	0.021	27.010	0.041	0.041	0.000	0.000	0.000	0.000
206	A	210	PRO	0	-0.005	-0.004	23.860	-0.021	-0.021	0.000	0.000	0.000	0.000
207	A	211	ASP	-1	-0.837	-0.901	25.621	0.389	0.389	0.000	0.000	0.000	0.000
208	A	212	GLU	-1	-0.951	-0.976	24.598	0.678	0.678	0.000	0.000	0.000	0.000
209	A	213	ASN	0	-0.079	-0.041	23.410	0.019	0.019	0.000	0.000	0.000	0.000
210	A	214	VAL	0	-0.030	0.006	21.805	-0.027	-0.027	0.000	0.000	0.000	0.000
211	A	215	VAL	0	0.019	0.004	19.211	0.084	0.084	0.000	0.000	0.000	0.000
212	A	216	MET	0	-0.001	0.023	17.802	-0.097	-0.097	0.000	0.000	0.000	0.000
213	A	217	LYS	1	0.871	0.928	16.901	-0.657	-0.657	0.000	0.000	0.000	0.000
214	A	218	ARG	1	0.823	0.906	18.220	-0.282	-0.282	0.000	0.000	0.000	0.000
215	A	219	PHE	0	0.015	0.001	21.180	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	220	VAL	0	-0.001	-0.006	22.452	-0.020	-0.020	0.000	0.000	0.000	0.000
217	A	221	PHE	0	-0.017	-0.011	25.271	-0.005	-0.005	0.000	0.000	0.000	0.000
218	A	222	ASP	-1	-0.766	-0.883	28.554	0.099	0.099	0.000	0.000	0.000	0.000
219	A	223	LYS	1	0.806	0.873	29.853	-0.025	-0.025	0.000	0.000	0.000	0.000
220	A	224	GLU	-1	-0.885	-0.948	32.384	0.058	0.058	0.000	0.000	0.000	0.000
221	A	225	LYS	1	0.873	0.947	31.521	-0.165	-0.165	0.000	0.000	0.000	0.000
222	A	226	ILE	0	-0.008	-0.012	31.731	0.001	0.001	0.000	0.000	0.000	0.000
223	A	227	GLY	0	-0.020	-0.004	35.334	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	228	ALA	0	-0.007	-0.005	37.120	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	229	LEU	0	-0.009	0.002	34.275	0.000	0.000	0.000	0.000	0.000	0.000
226	A	230	ARG	1	0.899	0.927	38.692	-0.064	-0.064	0.000	0.000	0.000	0.000
227	A	231	ALA	0	-0.036	-0.011	41.124	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	232	GLN	0	0.032	0.011	40.683	0.000	0.000	0.000	0.000	0.000	0.000
229	A	233	ALA	0	-0.031	-0.006	42.422	0.001	0.001	0.000	0.000	0.000	0.000
230	A	234	SER	0	-0.070	-0.047	44.348	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	235	SER	0	-0.028	-0.042	47.429	0.001	0.001	0.000	0.000	0.000	0.000
232	A	236	ALA	0	-0.031	-0.013	50.816	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	237	SER	0	-0.031	-0.016	52.580	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	238	GLU	-1	-0.752	-0.851	51.575	0.066	0.066	0.000	0.000	0.000	0.000
235	A	239	GLU	-1	-0.929	-0.963	52.094	0.043	0.043	0.000	0.000	0.000	0.000
236	A	240	LYS	1	0.791	0.906	47.689	-0.071	-0.071	0.000	0.000	0.000	0.000
237	A	241	ASN	0	0.012	0.009	44.800	0.000	0.000	0.000	0.000	0.000	0.000
238	A	242	PHE	0	0.047	0.028	41.354	0.005	0.005	0.000	0.000	0.000	0.000
239	A	243	SER	0	0.008	0.009	38.502	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	244	ARG	1	0.823	0.887	31.450	-0.058	-0.058	0.000	0.000	0.000	0.000
241	A	245	VAL	0	0.060	0.029	32.875	0.006	0.006	0.000	0.000	0.000	0.000
242	A	246	GLN	0	0.036	0.020	34.928	0.004	0.004	0.000	0.000	0.000	0.000
243	A	247	LEU	0	0.002	0.008	36.587	0.005	0.005	0.000	0.000	0.000	0.000
244	A	248	VAL	0	0.012	0.012	30.520	0.006	0.006	0.000	0.000	0.000	0.000
245	A	249	VAL	0	0.000	0.004	33.312	0.012	0.012	0.000	0.000	0.000	0.000
246	A	250	ALA	0	0.017	0.009	34.666	0.009	0.009	0.000	0.000	0.000	0.000
247	A	251	TYR	0	-0.069	-0.066	32.085	0.007	0.007	0.000	0.000	0.000	0.000
248	A	252	ILE	0	0.024	0.007	29.406	0.007	0.007	0.000	0.000	0.000	0.000
249	A	253	TRP	0	0.014	0.007	33.276	0.005	0.005	0.000	0.000	0.000	0.000
250	A	254	LYS	1	0.808	0.892	35.957	-0.160	-0.160	0.000	0.000	0.000	0.000
251	A	255	HIS	0	-0.009	-0.013	33.804	0.007	0.007	0.000	0.000	0.000	0.000
252	A	256	VAL	0	0.016	-0.004	31.317	0.009	0.009	0.000	0.000	0.000	0.000
253	A	257	ILE	0	-0.013	0.016	34.303	0.007	0.007	0.000	0.000	0.000	0.000
254	A	258	ASP	-1	-0.803	-0.871	37.359	0.182	0.182	0.000	0.000	0.000	0.000
255	A	259	VAL	0	-0.017	-0.009	32.242	0.000	0.000	0.000	0.000	0.000	0.000
256	A	260	THR	0	-0.047	-0.030	35.568	0.011	0.011	0.000	0.000	0.000	0.000
257	A	261	ARG	1	0.773	0.861	36.819	-0.170	-0.170	0.000	0.000	0.000	0.000
258	A	262	ALA	0	-0.027	0.004	37.761	-0.009	-0.009	0.000	0.000	0.000	0.000
259	A	263	LYS	1	0.743	0.849	31.404	-0.364	-0.364	0.000	0.000	0.000	0.000
260	A	264	TYR	0	-0.079	-0.063	33.097	0.003	0.003	0.000	0.000	0.000	0.000
261	A	265	GLY	0	-0.007	0.006	39.585	-0.008	-0.008	0.000	0.000	0.000	0.000
262	A	266	ALA	0	0.016	0.005	42.524	0.005	0.005	0.000	0.000	0.000	0.000
263	A	267	LYS	1	0.758	0.861	42.427	-0.202	-0.202	0.000	0.000	0.000	0.000
264	A	268	ASN	0	-0.056	-0.026	43.836	-0.016	-0.016	0.000	0.000	0.000	0.000
265	A	269	LYS	1	0.891	0.933	44.107	-0.148	-0.148	0.000	0.000	0.000	0.000
266	A	270	PHE	0	0.033	0.030	39.651	0.009	0.009	0.000	0.000	0.000	0.000
267	A	271	VAL	0	-0.028	-0.032	39.546	-0.013	-0.013	0.000	0.000	0.000	0.000
268	A	272	VAL	0	-0.009	0.003	35.336	0.013	0.013	0.000	0.000	0.000	0.000
269	A	273	VAL	0	0.011	0.002	34.982	-0.012	-0.012	0.000	0.000	0.000	0.000
270	A	274	GLN	0	-0.009	-0.016	34.321	0.006	0.006	0.000	0.000	0.000	0.000
271	A	275	ALA	0	0.025	0.026	32.277	-0.009	-0.009	0.000	0.000	0.000	0.000
272	A	276	VAL	0	-0.019	-0.022	33.390	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	277	ASN	0	0.040	0.009	35.574	0.001	0.001	0.000	0.000	0.000	0.000
274	A	278	LEU	0	0.031	0.017	36.820	-0.004	-0.004	0.000	0.000	0.000	0.000
275	A	279	ARG	1	0.749	0.859	34.635	-0.083	-0.083	0.000	0.000	0.000	0.000
276	A	280	SER	0	0.017	0.007	40.379	-0.005	-0.005	0.000	0.000	0.000	0.000
277	A	281	ARG	1	0.851	0.910	41.401	-0.097	-0.097	0.000	0.000	0.000	0.000
278	A	282	MET	0	0.025	0.044	42.476	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	283	ASN	0	-0.033	-0.004	46.113	-0.004	-0.004	0.000	0.000	0.000	0.000
280	A	284	PRO	0	0.004	-0.008	49.536	0.000	0.000	0.000	0.000	0.000	0.000
281	A	285	PRO	0	0.009	-0.008	44.537	0.003	0.003	0.000	0.000	0.000	0.000
282	A	286	LEU	0	-0.008	0.003	42.210	-0.004	-0.004	0.000	0.000	0.000	0.000
283	A	287	PRO	0	-0.013	-0.005	41.205	0.001	0.001	0.000	0.000	0.000	0.000
284	A	288	HIS	0	0.055	0.006	35.473	0.010	0.010	0.000	0.000	0.000	0.000
285	A	289	TYR	0	0.030	0.018	35.966	0.007	0.007	0.000	0.000	0.000	0.000
286	A	290	ALA	0	-0.052	-0.022	37.052	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	291	MET	0	-0.023	0.005	31.019	0.006	0.006	0.000	0.000	0.000	0.000
288	A	292	GLY	0	0.071	0.033	34.180	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	293	ASN	0	-0.089	-0.073	32.167	0.005	0.005	0.000	0.000	0.000	0.000
290	A	294	ILE	0	-0.026	-0.019	35.006	-0.005	-0.005	0.000	0.000	0.000	0.000
291	A	295	ALA	0	-0.002	-0.007	34.808	-0.007	-0.007	0.000	0.000	0.000	0.000
292	A	296	THR	0	-0.035	-0.043	36.867	0.002	0.002	0.000	0.000	0.000	0.000
293	A	297	LEU	0	0.013	0.006	35.364	0.006	0.006	0.000	0.000	0.000	0.000
294	A	298	LEU	0	-0.032	0.000	38.387	-0.006	-0.006	0.000	0.000	0.000	0.000
295	A	299	PHE	0	0.060	0.032	39.191	0.009	0.009	0.000	0.000	0.000	0.000
296	A	300	ALA	0	-0.009	0.014	40.821	-0.011	-0.011	0.000	0.000	0.000	0.000
297	A	301	ALA	0	-0.028	-0.024	41.519	0.010	0.010	0.000	0.000	0.000	0.000
298	A	302	VAL	0	-0.029	0.003	42.866	-0.009	-0.009	0.000	0.000	0.000	0.000
299	A	303	ASP	-1	-0.820	-0.915	45.042	0.136	0.136	0.000	0.000	0.000	0.000
300	A	304	ALA	0	0.022	0.011	45.321	0.004	0.004	0.000	0.000	0.000	0.000
301	A	305	GLU	-1	-0.969	-0.982	45.896	0.129	0.129	0.000	0.000	0.000	0.000
302	A	306	TRP	0	-0.008	-0.032	41.862	0.007	0.007	0.000	0.000	0.000	0.000
303	A	307	ASP	-1	-0.919	-0.961	43.861	0.148	0.148	0.000	0.000	0.000	0.000
304	A	308	LYS	1	0.845	0.928	44.832	-0.121	-0.121	0.000	0.000	0.000	0.000
305	A	309	ASP	-1	-0.879	-0.937	43.173	0.125	0.125	0.000	0.000	0.000	0.000
306	A	310	PHE	0	0.021	-0.003	39.158	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	311	PRO	0	-0.017	-0.029	41.184	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	312	ASP	-1	-0.836	-0.888	43.533	0.108	0.108	0.000	0.000	0.000	0.000
309	A	313	LEU	0	0.044	0.026	39.803	-0.004	-0.004	0.000	0.000	0.000	0.000
310	A	314	ILE	0	-0.047	-0.027	40.872	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	315	GLY	0	-0.030	-0.001	43.022	-0.005	-0.005	0.000	0.000	0.000	0.000
312	A	316	PRO	0	0.033	0.006	43.743	-0.003	-0.003	0.000	0.000	0.000	0.000
313	A	317	LEU	0	0.011	0.008	38.510	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	318	ARG	1	0.791	0.893	42.137	-0.082	-0.082	0.000	0.000	0.000	0.000
315	A	319	THR	0	0.024	-0.003	44.406	-0.003	-0.003	0.000	0.000	0.000	0.000
316	A	320	SER	0	-0.055	-0.028	41.876	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	321	LEU	0	-0.019	-0.021	39.353	0.000	0.000	0.000	0.000	0.000	0.000
318	A	322	GLU	-1	-0.890	-0.917	43.202	0.073	0.073	0.000	0.000	0.000	0.000
319	A	323	LYS	1	0.748	0.868	45.927	-0.054	-0.054	0.000	0.000	0.000	0.000
320	A	324	THR	0	0.015	0.012	47.701	-0.003	-0.003	0.000	0.000	0.000	0.000
321	A	325	GLU	-1	-0.956	-0.980	49.924	0.063	0.063	0.000	0.000	0.000	0.000
322	A	326	ASP	-1	-0.860	-0.922	49.732	0.087	0.087	0.000	0.000	0.000	0.000
323	A	327	ASP	-1	-0.796	-0.887	49.898	0.080	0.080	0.000	0.000	0.000	0.000
324	A	328	HIS	0	0.011	-0.015	45.033	0.003	0.003	0.000	0.000	0.000	0.000
325	A	329	ASN	0	-0.050	-0.037	45.638	0.011	0.011	0.000	0.000	0.000	0.000
326	A	330	HIS	0	0.031	0.018	47.379	0.009	0.009	0.000	0.000	0.000	0.000
327	A	331	GLU	-1	-0.823	-0.874	43.451	0.106	0.106	0.000	0.000	0.000	0.000
328	A	332	LEU	0	0.007	0.001	40.783	0.007	0.007	0.000	0.000	0.000	0.000
329	A	333	LEU	0	0.018	0.019	43.716	0.008	0.008	0.000	0.000	0.000	0.000
330	A	334	LYS	1	0.807	0.903	46.243	-0.092	-0.092	0.000	0.000	0.000	0.000
331	A	335	GLY	0	0.041	0.014	42.227	0.004	0.004	0.000	0.000	0.000	0.000
332	A	336	MET	0	-0.033	-0.027	41.176	0.005	0.005	0.000	0.000	0.000	0.000
333	A	337	THR	0	-0.056	-0.041	42.678	0.005	0.005	0.000	0.000	0.000	0.000
334	A	338	CYS	0	-0.064	-0.020	42.417	0.000	0.000	0.000	0.000	0.000	0.000
335	A	339	LEU	0	-0.040	-0.016	36.550	0.006	0.006	0.000	0.000	0.000	0.000
336	A	340	TYR	0	-0.011	-0.015	38.683	0.008	0.008	0.000	0.000	0.000	0.000
337	A	341	GLU	-1	-0.946	-0.951	41.812	0.165	0.165	0.000	0.000	0.000	0.000
338	A	342	LEU	0	-0.052	-0.029	40.169	-0.008	-0.008	0.000	0.000	0.000	0.000
339	A	343	GLU	-1	-0.854	-0.922	39.356	0.219	0.219	0.000	0.000	0.000	0.000
340	A	344	PRO	0	-0.025	-0.011	33.984	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	345	GLN	0	0.029	0.012	34.559	0.016	0.016	0.000	0.000	0.000	0.000
342	A	346	GLU	-1	-0.787	-0.876	35.724	0.188	0.188	0.000	0.000	0.000	0.000
343	A	347	LEU	0	-0.006	0.003	35.105	-0.016	-0.016	0.000	0.000	0.000	0.000
344	A	348	LEU	0	-0.004	0.010	31.484	0.018	0.018	0.000	0.000	0.000	0.000
345	A	349	SER	0	-0.033	-0.026	31.125	-0.013	-0.013	0.000	0.000	0.000	0.000
346	A	350	PHE	0	0.034	0.004	29.799	0.013	0.013	0.000	0.000	0.000	0.000
347	A	351	THR	0	0.046	0.034	28.068	-0.023	-0.023	0.000	0.000	0.000	0.000
348	A	352	SER	0	-0.068	-0.036	29.091	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	353	TRP	0	0.035	-0.007	20.734	-0.012	-0.012	0.000	0.000	0.000	0.000
350	A	354	CYS	0	-0.045	-0.014	27.908	-0.012	-0.012	0.000	0.000	0.000	0.000
351	A	355	ARG	1	0.895	0.924	29.881	-0.053	-0.053	0.000	0.000	0.000	0.000
352	A	356	LEU	0	-0.023	0.008	28.394	-0.010	-0.010	0.000	0.000	0.000	0.000
353	A	357	GLY	0	0.036	0.021	29.277	-0.007	-0.007	0.000	0.000	0.000	0.000
354	A	358	PHE	0	0.040	0.010	23.648	-0.016	-0.016	0.000	0.000	0.000	0.000
355	A	359	TYR	0	0.044	0.014	21.073	-0.023	-0.023	0.000	0.000	0.000	0.000
356	A	360	ASP	-1	-0.880	-0.935	25.050	-0.076	-0.076	0.000	0.000	0.000	0.000
357	A	361	LEU	0	0.001	0.007	23.557	-0.014	-0.014	0.000	0.000	0.000	0.000
358	A	362	ASP	-1	-0.771	-0.883	23.671	-0.261	-0.261	0.000	0.000	0.000	0.000
359	A	363	PHE	0	0.022	-0.017	20.929	0.018	0.018	0.000	0.000	0.000	0.000
360	A	364	GLY	0	-0.045	-0.022	24.898	0.000	0.000	0.000	0.000	0.000	0.000
361	A	365	TRP	0	-0.036	-0.014	19.731	-0.013	-0.013	0.000	0.000	0.000	0.000
362	A	366	GLY	0	0.020	0.011	23.135	-0.030	-0.030	0.000	0.000	0.000	0.000
363	A	367	LYS	1	0.802	0.894	23.137	0.108	0.108	0.000	0.000	0.000	0.000
364	A	368	PRO	0	-0.039	-0.005	19.767	-0.027	-0.027	0.000	0.000	0.000	0.000
365	A	369	LEU	0	-0.022	-0.006	15.735	0.024	0.024	0.000	0.000	0.000	0.000
366	A	370	SER	0	-0.031	-0.031	16.123	0.056	0.056	0.000	0.000	0.000	0.000
367	A	371	ALA	0	0.032	0.029	17.607	-0.038	-0.038	0.000	0.000	0.000	0.000
368	A	372	CYS	0	-0.089	-0.041	15.269	0.028	0.028	0.000	0.000	0.000	0.000
369	A	373	THR	0	-0.001	-0.016	17.250	-0.019	-0.019	0.000	0.000	0.000	0.000
370	A	374	THR	0	0.002	-0.014	14.653	-0.013	-0.013	0.000	0.000	0.000	0.000
371	A	375	THR	0	-0.065	-0.082	16.882	-0.111	-0.111	0.000	0.000	0.000	0.000
372	A	376	PHE	0	0.011	0.010	19.120	0.020	0.020	0.000	0.000	0.000	0.000
373	A	377	PRO	0	0.021	0.020	21.467	-0.010	-0.010	0.000	0.000	0.000	0.000
374	A	378	LYS	1	0.811	0.871	23.085	-0.425	-0.425	0.000	0.000	0.000	0.000
375	A	379	ARG	1	0.885	0.917	26.185	-0.399	-0.399	0.000	0.000	0.000	0.000
376	A	380	ASN	0	-0.020	-0.011	28.342	0.000	0.000	0.000	0.000	0.000	0.000
377	A	381	ALA	0	0.041	0.035	26.539	-0.030	-0.030	0.000	0.000	0.000	0.000
378	A	382	ALA	0	-0.007	0.003	26.125	0.020	0.020	0.000	0.000	0.000	0.000
379	A	383	LEU	0	-0.016	-0.004	23.533	-0.023	-0.023	0.000	0.000	0.000	0.000
380	A	384	LEU	0	-0.026	-0.009	25.406	0.002	0.002	0.000	0.000	0.000	0.000
381	A	385	MET	0	0.040	0.008	20.455	-0.003	-0.003	0.000	0.000	0.000	0.000
382	A	386	ASP	-1	-0.845	-0.909	26.045	0.065	0.065	0.000	0.000	0.000	0.000
383	A	387	THR	0	0.007	0.003	24.662	0.016	0.016	0.000	0.000	0.000	0.000
384	A	388	ARG	1	0.863	0.910	20.118	0.060	0.060	0.000	0.000	0.000	0.000
385	A	389	SER	0	0.010	0.012	25.271	-0.013	-0.013	0.000	0.000	0.000	0.000
386	A	390	GLY	0	0.026	0.029	28.568	-0.005	-0.005	0.000	0.000	0.000	0.000
387	A	391	ASP	-1	-0.854	-0.921	30.600	0.039	0.039	0.000	0.000	0.000	0.000
388	A	392	GLY	0	0.029	0.008	29.181	0.001	0.001	0.000	0.000	0.000	0.000
389	A	393	VAL	0	-0.051	-0.031	28.348	-0.010	-0.010	0.000	0.000	0.000	0.000
390	A	394	GLU	-1	-0.825	-0.880	21.396	0.185	0.185	0.000	0.000	0.000	0.000
391	A	395	ALA	0	-0.009	-0.019	25.155	-0.005	-0.005	0.000	0.000	0.000	0.000
392	A	396	TRP	0	0.025	-0.018	16.430	0.040	0.040	0.000	0.000	0.000	0.000
393	A	397	LEU	0	0.018	-0.006	23.000	-0.016	-0.016	0.000	0.000	0.000	0.000
394	A	398	PRO	0	0.028	0.014	22.454	0.031	0.031	0.000	0.000	0.000	0.000
395	A	399	MET	0	-0.039	-0.014	23.996	-0.052	-0.052	0.000	0.000	0.000	0.000
396	A	400	ALA	0	0.057	0.035	24.694	0.046	0.046	0.000	0.000	0.000	0.000
397	A	401	GLU	-1	-0.889	-0.946	22.283	0.683	0.683	0.000	0.000	0.000	0.000
398	A	402	ASP	-1	-0.831	-0.905	24.933	0.384	0.384	0.000	0.000	0.000	0.000
399	A	403	GLU	-1	-0.739	-0.851	28.461	0.348	0.348	0.000	0.000	0.000	0.000
400	A	404	MET	0	-0.028	-0.004	22.690	-0.016	-0.016	0.000	0.000	0.000	0.000
401	A	405	ALA	0	-0.025	-0.020	26.623	-0.020	-0.020	0.000	0.000	0.000	0.000
402	A	406	MET	0	-0.054	-0.017	27.841	-0.018	-0.018	0.000	0.000	0.000	0.000
403	A	407	LEU	0	-0.018	0.004	27.721	-0.026	-0.026	0.000	0.000	0.000	0.000
404	A	408	PRO	0	0.045	0.034	31.112	0.003	0.003	0.000	0.000	0.000	0.000
405	A	409	VAL	0	0.060	0.004	30.493	0.003	0.003	0.000	0.000	0.000	0.000
406	A	410	GLU	-1	-0.846	-0.867	30.501	0.175	0.175	0.000	0.000	0.000	0.000
407	A	411	LEU	0	-0.011	0.002	29.016	-0.014	-0.014	0.000	0.000	0.000	0.000
408	A	412	LEU	0	0.024	0.001	25.807	0.008	0.008	0.000	0.000	0.000	0.000
409	A	413	SER	0	-0.067	-0.052	25.646	0.016	0.016	0.000	0.000	0.000	0.000
410	A	414	LEU	0	-0.035	-0.011	26.135	-0.015	-0.015	0.000	0.000	0.000	0.000
411	A	415	VAL	0	-0.043	-0.002	20.507	0.002	0.002	0.000	0.000	0.000	0.000
412	A	416	ASP	-1	-0.794	-0.875	19.545	0.225	0.225	0.000	0.000	0.000	0.000
413	A	417	SER	0	-0.005	-0.005	15.091	0.041	0.041	0.000	0.000	0.000	0.000
414	A	418	ASP	-1	-0.777	-0.847	14.610	0.118	0.118	0.000	0.000	0.000	0.000
415	A	419	PHE	0	-0.002	0.003	13.874	-0.021	-0.021	0.000	0.000	0.000	0.000
416	A	420	SER	0	-0.026	-0.009	14.200	-0.088	-0.088	0.000	0.000	0.000	0.000
417	A	421	LYS	1	0.796	0.877	15.940	-0.184	-0.184	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:GLN)