FMO DATABASE

FMODB ID: K9N13

Calculation Name: 2PBO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2PBO

Chain ID: A

ChEMBL ID:

UniProt ID: P29717

Base Structure: X-ray

Registration Date: 2023-09-20

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
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	392
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7397678.557293
FMO2-HF: Nuclear repulsion	7240835.998499
FMO2-HF: Total energy	-156842.558794
FMO2-MP2: Total energy	-157308.992837

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:7:ALA)

Summations of interaction energy for fragment #1(A:7: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.
-2.468	2.029	4.811	-3.661	-5.645	-0.02

Interaction energy analysis for fragmet #1(A:7:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.013 / q_NPA : 0.002

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	9	ASP	-1	-0.811	-0.880	3.810	0.619	2.711	-0.023	-1.053	-1.015	0.000
4	A	10	TYR	0	-0.029	-0.046	6.271	-0.360	-0.360	0.000	0.000	0.000	0.000
5	A	11	ASP	-1	-0.861	-0.896	9.204	0.341	0.341	0.000	0.000	0.000	0.000
6	A	12	ASN	0	-0.100	-0.070	10.046	-0.103	-0.103	0.000	0.000	0.000	0.000
7	A	13	ASN	0	-0.099	-0.038	7.181	-0.253	-0.253	0.000	0.000	0.000	0.000
8	A	14	VAL	0	0.051	0.039	10.679	0.070	0.070	0.000	0.000	0.000	0.000
9	A	15	ILE	0	-0.050	-0.019	8.693	-0.076	-0.076	0.000	0.000	0.000	0.000
10	A	16	ARG	1	0.822	0.874	12.039	0.072	0.072	0.000	0.000	0.000	0.000
11	A	17	GLY	0	0.058	0.020	13.519	-0.039	-0.039	0.000	0.000	0.000	0.000
12	A	18	VAL	0	-0.038	-0.005	14.363	0.014	0.014	0.000	0.000	0.000	0.000
13	A	19	ASN	0	-0.002	-0.011	15.396	0.008	0.008	0.000	0.000	0.000	0.000
14	A	20	LEU	0	-0.024	-0.011	15.347	-0.011	-0.011	0.000	0.000	0.000	0.000
15	A	21	GLY	0	0.035	0.011	18.520	0.005	0.005	0.000	0.000	0.000	0.000
16	A	22	GLY	0	0.042	0.013	21.637	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	23	TRP	0	-0.055	-0.015	17.065	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	24	PHE	0	-0.009	-0.037	17.644	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	25	VAL	0	-0.013	0.007	22.787	0.004	0.004	0.000	0.000	0.000	0.000
20	A	26	LEU	0	-0.041	-0.009	25.189	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	27	GLN	0	0.051	0.003	25.459	0.006	0.006	0.000	0.000	0.000	0.000
22	A	28	PRO	0	0.032	0.015	29.316	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	29	TYR	0	0.016	0.008	27.501	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	30	MET	0	-0.090	-0.012	23.901	0.000	0.000	0.000	0.000	0.000	0.000
25	A	31	THR	0	0.009	-0.006	28.385	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	32	PRO	0	0.037	0.033	31.157	0.001	0.001	0.000	0.000	0.000	0.000
27	A	33	SER	0	-0.017	-0.042	33.618	0.000	0.000	0.000	0.000	0.000	0.000
28	A	34	LEU	0	-0.037	-0.023	30.702	0.000	0.000	0.000	0.000	0.000	0.000
29	A	35	PHE	0	-0.025	-0.017	32.179	0.001	0.001	0.000	0.000	0.000	0.000
30	A	36	GLU	-1	-0.813	-0.897	37.354	0.001	0.001	0.000	0.000	0.000	0.000
31	A	37	PRO	0	-0.061	-0.021	39.011	0.000	0.000	0.000	0.000	0.000	0.000
32	A	38	PHE	0	-0.024	-0.011	38.388	0.000	0.000	0.000	0.000	0.000	0.000
33	A	39	GLN	0	-0.022	-0.001	42.528	0.001	0.001	0.000	0.000	0.000	0.000
34	A	40	ASN	0	-0.012	0.006	44.876	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	41	GLY	0	0.017	0.006	48.698	0.000	0.000	0.000	0.000	0.000	0.000
36	A	42	ASN	0	-0.012	-0.023	47.779	0.000	0.000	0.000	0.000	0.000	0.000
37	A	43	ASP	-1	-0.823	-0.878	47.935	0.009	0.009	0.000	0.000	0.000	0.000
38	A	44	GLN	0	0.021	0.006	42.514	0.000	0.000	0.000	0.000	0.000	0.000
39	A	45	SER	0	-0.091	-0.067	43.940	0.001	0.001	0.000	0.000	0.000	0.000
40	A	46	GLY	0	0.011	0.009	45.310	0.001	0.001	0.000	0.000	0.000	0.000
41	A	47	VAL	0	-0.050	-0.011	39.145	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	48	PRO	0	-0.023	-0.007	37.576	0.002	0.002	0.000	0.000	0.000	0.000
43	A	49	VAL	0	0.033	0.000	36.679	0.000	0.000	0.000	0.000	0.000	0.000
44	A	50	ASP	-1	-0.740	-0.844	32.565	0.026	0.026	0.000	0.000	0.000	0.000
45	A	51	GLU	-1	-0.760	-0.885	28.084	0.015	0.015	0.000	0.000	0.000	0.000
46	A	52	TYR	0	0.016	0.022	32.056	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	53	HIS	1	0.875	0.890	33.807	-0.024	-0.024	0.000	0.000	0.000	0.000
48	A	54	TRP	0	-0.008	0.006	32.918	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	55	THR	0	-0.023	-0.033	32.190	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	56	GLN	0	-0.050	-0.020	35.517	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	57	THR	0	-0.045	-0.036	38.492	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	58	LEU	0	-0.044	-0.001	36.255	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	59	GLY	0	0.033	0.030	39.194	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	60	LYS	1	0.817	0.877	34.127	-0.013	-0.013	0.000	0.000	0.000	0.000
55	A	61	GLU	-1	-0.913	-0.955	36.073	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	62	ALA	0	-0.031	-0.019	37.170	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	63	ALA	0	0.035	0.025	34.031	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	64	LEU	0	0.041	0.019	30.453	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	65	ARG	1	0.952	0.979	32.313	0.004	0.004	0.000	0.000	0.000	0.000
60	A	66	ILE	0	-0.037	-0.021	33.328	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	67	LEU	0	0.051	0.019	28.385	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	68	GLN	0	0.021	0.029	27.422	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	69	LYS	1	0.957	0.999	28.557	0.013	0.013	0.000	0.000	0.000	0.000
64	A	70	HIS	0	0.023	0.025	26.393	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	71	TRP	0	-0.018	-0.022	24.200	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	72	SER	0	-0.051	-0.035	23.859	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	73	THR	0	-0.094	-0.069	25.762	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	74	TRP	0	-0.028	0.017	23.136	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	75	ILE	0	0.019	0.013	18.445	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	76	THR	0	-0.029	-0.014	21.151	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	77	GLU	-1	-0.794	-0.894	17.303	-0.131	-0.131	0.000	0.000	0.000	0.000
72	A	78	GLN	0	0.035	0.005	18.617	-0.017	-0.017	0.000	0.000	0.000	0.000
73	A	79	ASP	-1	-0.761	-0.855	19.453	-0.057	-0.057	0.000	0.000	0.000	0.000
74	A	80	PHE	0	0.063	0.027	12.317	0.001	0.001	0.000	0.000	0.000	0.000
75	A	81	LYS	1	0.831	0.915	15.753	0.099	0.099	0.000	0.000	0.000	0.000
76	A	82	GLN	0	-0.046	-0.026	17.860	0.001	0.001	0.000	0.000	0.000	0.000
77	A	83	ILE	0	0.021	0.009	14.319	0.002	0.002	0.000	0.000	0.000	0.000
78	A	84	SER	0	0.004	-0.001	13.121	0.002	0.002	0.000	0.000	0.000	0.000
79	A	85	ASN	0	-0.058	-0.032	15.270	-0.009	-0.009	0.000	0.000	0.000	0.000
80	A	86	LEU	0	-0.048	-0.007	18.609	0.007	0.007	0.000	0.000	0.000	0.000
81	A	87	GLY	0	0.001	0.010	16.467	0.013	0.013	0.000	0.000	0.000	0.000
82	A	88	LEU	0	-0.066	-0.011	14.478	0.000	0.000	0.000	0.000	0.000	0.000
83	A	89	ASN	0	0.005	-0.009	9.437	0.002	0.002	0.000	0.000	0.000	0.000
84	A	90	PHE	0	0.032	0.005	8.083	-0.093	-0.093	0.000	0.000	0.000	0.000
85	A	91	VAL	0	-0.027	-0.006	10.258	0.021	0.021	0.000	0.000	0.000	0.000
86	A	92	ARG	1	0.762	0.868	11.147	-0.095	-0.095	0.000	0.000	0.000	0.000
87	A	93	ILE	0	0.003	-0.021	12.856	-0.022	-0.022	0.000	0.000	0.000	0.000
88	A	94	PRO	0	-0.009	0.007	15.470	0.014	0.014	0.000	0.000	0.000	0.000
89	A	95	ILE	0	-0.020	-0.012	17.613	-0.017	-0.017	0.000	0.000	0.000	0.000
90	A	96	GLY	0	0.061	0.037	20.036	0.012	0.012	0.000	0.000	0.000	0.000
91	A	97	TYR	0	-0.044	-0.053	22.604	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	98	TRP	0	0.007	0.006	23.851	0.000	0.000	0.000	0.000	0.000	0.000
93	A	99	ALA	0	-0.052	-0.012	21.965	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	100	PHE	0	-0.054	-0.041	17.896	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	101	GLN	0	-0.034	-0.023	23.652	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	102	LEU	0	-0.041	-0.011	26.919	0.002	0.002	0.000	0.000	0.000	0.000
97	A	103	LEU	0	0.015	0.010	30.283	0.001	0.001	0.000	0.000	0.000	0.000
98	A	104	ASP	-1	-0.867	-0.934	32.816	0.021	0.021	0.000	0.000	0.000	0.000
99	A	105	ASN	0	-0.094	-0.066	36.346	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	106	ASP	-1	-0.736	-0.837	31.424	0.030	0.030	0.000	0.000	0.000	0.000
101	A	107	PRO	0	-0.037	-0.003	34.096	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	108	TYR	0	0.036	0.021	29.785	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	109	VAL	0	-0.019	-0.001	30.163	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	110	GLN	0	0.001	-0.003	26.832	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	111	GLY	0	0.010	-0.009	25.736	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	112	GLN	0	0.055	0.016	21.935	-0.007	-0.007	0.000	0.000	0.000	0.000
107	A	113	VAL	0	0.029	0.026	19.122	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	114	GLN	0	0.005	0.013	19.191	-0.013	-0.013	0.000	0.000	0.000	0.000
109	A	115	TYR	0	-0.019	-0.030	19.754	-0.013	-0.013	0.000	0.000	0.000	0.000
110	A	116	LEU	0	0.046	0.033	14.304	-0.011	-0.011	0.000	0.000	0.000	0.000
111	A	117	GLU	-1	-0.765	-0.859	14.985	-0.046	-0.046	0.000	0.000	0.000	0.000
112	A	118	LYS	1	0.849	0.934	15.038	0.033	0.033	0.000	0.000	0.000	0.000
113	A	119	ALA	0	0.010	0.007	14.859	-0.018	-0.018	0.000	0.000	0.000	0.000
114	A	120	LEU	0	0.014	0.017	9.637	-0.024	-0.024	0.000	0.000	0.000	0.000
115	A	121	GLY	0	0.022	0.015	10.504	-0.053	-0.053	0.000	0.000	0.000	0.000
116	A	122	TRP	0	-0.027	-0.030	12.640	-0.016	-0.016	0.000	0.000	0.000	0.000
117	A	123	ALA	0	0.034	0.028	9.176	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	124	ARG	1	0.788	0.860	7.769	0.354	0.354	0.000	0.000	0.000	0.000
119	A	125	LYS	1	0.812	0.894	9.232	0.135	0.135	0.000	0.000	0.000	0.000
120	A	126	ASN	0	-0.057	-0.044	11.643	0.023	0.023	0.000	0.000	0.000	0.000
121	A	127	ASN	0	-0.004	0.017	7.481	-0.108	-0.108	0.000	0.000	0.000	0.000
122	A	128	ILE	0	-0.004	0.017	8.635	-0.024	-0.024	0.000	0.000	0.000	0.000
123	A	129	ARG	1	0.834	0.919	2.505	1.107	2.060	0.578	-0.395	-1.136	0.000
124	A	130	VAL	0	0.015	-0.012	6.134	0.102	0.102	0.000	0.000	0.000	0.000
125	A	131	TRP	0	0.004	0.016	7.551	0.046	0.046	0.000	0.000	0.000	0.000
126	A	132	ILE	0	-0.001	-0.004	10.204	-0.065	-0.065	0.000	0.000	0.000	0.000
127	A	133	ASP	-1	-0.765	-0.873	12.725	0.161	0.161	0.000	0.000	0.000	0.000
128	A	134	LEU	0	0.012	0.022	15.815	-0.026	-0.026	0.000	0.000	0.000	0.000
129	A	135	HIS	1	0.835	0.897	18.901	-0.064	-0.064	0.000	0.000	0.000	0.000
130	A	136	GLY	0	0.036	0.027	21.413	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	137	ALA	0	-0.013	0.004	24.163	0.001	0.001	0.000	0.000	0.000	0.000
132	A	138	PRO	0	0.026	0.016	25.878	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	139	GLY	0	0.019	-0.003	29.206	0.003	0.003	0.000	0.000	0.000	0.000
134	A	140	SER	0	0.005	0.006	29.160	0.000	0.000	0.000	0.000	0.000	0.000
135	A	141	GLN	0	0.001	-0.037	24.279	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	142	ASN	0	0.009	-0.018	26.531	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	143	GLY	0	0.044	0.060	30.063	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	144	PHE	0	0.017	0.006	27.714	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	145	ASP	-1	-0.892	-0.954	30.402	0.029	0.029	0.000	0.000	0.000	0.000
140	A	146	ASN	0	-0.019	-0.011	25.564	0.000	0.000	0.000	0.000	0.000	0.000
141	A	147	SER	0	-0.006	0.004	25.717	0.002	0.002	0.000	0.000	0.000	0.000
142	A	148	GLY	0	0.003	-0.009	27.242	0.001	0.001	0.000	0.000	0.000	0.000
143	A	149	LEU	0	-0.089	-0.050	29.408	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	150	ARG	1	0.820	0.898	32.464	-0.022	-0.022	0.000	0.000	0.000	0.000
145	A	151	ASP	-1	-0.837	-0.896	34.355	0.028	0.028	0.000	0.000	0.000	0.000
146	A	152	SER	0	-0.027	-0.007	34.408	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	153	TYR	0	0.024	0.005	33.114	0.001	0.001	0.000	0.000	0.000	0.000
148	A	154	ASN	0	-0.009	-0.010	33.446	0.001	0.001	0.000	0.000	0.000	0.000
149	A	155	PHE	0	0.039	0.045	25.516	0.000	0.000	0.000	0.000	0.000	0.000
150	A	156	GLN	0	-0.020	-0.016	29.218	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	157	ASN	0	-0.065	-0.041	32.120	0.000	0.000	0.000	0.000	0.000	0.000
152	A	158	GLY	0	0.010	0.002	34.055	0.000	0.000	0.000	0.000	0.000	0.000
153	A	159	ASP	-1	-0.882	-0.942	32.878	0.048	0.048	0.000	0.000	0.000	0.000
154	A	160	ASN	0	-0.003	-0.008	30.390	0.001	0.001	0.000	0.000	0.000	0.000
155	A	161	THR	0	-0.012	0.003	27.105	0.004	0.004	0.000	0.000	0.000	0.000
156	A	162	GLN	0	0.051	0.017	26.648	0.009	0.009	0.000	0.000	0.000	0.000
157	A	163	VAL	0	0.004	0.014	26.890	0.003	0.003	0.000	0.000	0.000	0.000
158	A	164	THR	0	-0.001	-0.025	22.766	0.000	0.000	0.000	0.000	0.000	0.000
159	A	165	LEU	0	0.031	0.018	22.174	0.007	0.007	0.000	0.000	0.000	0.000
160	A	166	ASN	0	-0.015	0.006	22.145	0.009	0.009	0.000	0.000	0.000	0.000
161	A	167	VAL	0	0.001	0.003	20.854	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	168	LEU	0	0.005	0.001	17.315	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	169	ASN	0	-0.008	-0.009	17.597	0.012	0.012	0.000	0.000	0.000	0.000
164	A	170	THR	0	-0.055	-0.017	18.509	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	171	ILE	0	-0.007	-0.004	14.254	-0.010	-0.010	0.000	0.000	0.000	0.000
166	A	172	PHE	0	-0.014	-0.015	13.800	0.003	0.003	0.000	0.000	0.000	0.000
167	A	173	LYS	1	0.939	0.968	13.730	-0.065	-0.065	0.000	0.000	0.000	0.000
168	A	174	LYS	1	0.783	0.892	15.177	0.000	0.000	0.000	0.000	0.000	0.000
169	A	175	TYR	0	-0.058	-0.069	11.147	-0.027	-0.027	0.000	0.000	0.000	0.000
170	A	176	GLY	0	0.046	0.042	9.521	0.011	0.011	0.000	0.000	0.000	0.000
171	A	177	GLY	0	0.067	0.066	9.978	0.068	0.068	0.000	0.000	0.000	0.000
172	A	178	ASN	0	-0.059	-0.049	8.664	-0.064	-0.064	0.000	0.000	0.000	0.000
173	A	179	GLU	-1	-0.834	-0.904	8.526	-0.189	-0.189	0.000	0.000	0.000	0.000
174	A	180	TYR	0	0.019	-0.009	7.781	-0.047	-0.047	0.000	0.000	0.000	0.000
175	A	181	SER	0	-0.002	0.019	4.833	-0.054	-0.054	0.000	0.000	0.000	0.000
176	A	182	ASP	-1	-0.803	-0.863	2.394	-3.174	-2.423	2.995	-1.774	-1.972	-0.016
177	A	183	VAL	0	-0.058	-0.029	3.235	-0.484	-0.039	0.138	-0.077	-0.505	-0.004
178	A	184	VAL	0	-0.001	-0.010	4.747	0.054	0.091	-0.001	-0.009	-0.027	0.000
179	A	185	ILE	0	-0.006	0.000	2.261	-0.224	-0.010	1.125	-0.347	-0.992	0.000
180	A	186	GLY	0	-0.002	-0.003	4.730	0.230	0.235	-0.001	-0.006	0.002	0.000
181	A	187	ILE	0	-0.021	-0.004	8.331	-0.158	-0.158	0.000	0.000	0.000	0.000
182	A	188	GLH	0	-0.038	-0.047	11.555	0.026	0.026	0.000	0.000	0.000	0.000
183	A	189	LEU	0	-0.012	-0.011	14.586	-0.039	-0.039	0.000	0.000	0.000	0.000
184	A	190	LEU	0	0.002	-0.015	17.524	-0.024	-0.024	0.000	0.000	0.000	0.000
185	A	191	ASN	0	-0.020	0.003	20.236	0.015	0.015	0.000	0.000	0.000	0.000
186	A	192	GLU	-1	-0.828	-0.883	21.104	0.062	0.062	0.000	0.000	0.000	0.000
187	A	193	PRO	0	0.024	0.012	23.002	-0.011	-0.011	0.000	0.000	0.000	0.000
188	A	194	LEU	0	0.026	0.005	26.075	0.003	0.003	0.000	0.000	0.000	0.000
189	A	195	GLY	0	0.037	0.007	28.598	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	196	PRO	0	-0.034	-0.026	29.972	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	197	VAL	0	-0.027	-0.003	32.982	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	198	LEU	0	-0.042	0.002	28.666	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	199	ASN	0	0.011	0.004	32.614	0.003	0.003	0.000	0.000	0.000	0.000
194	A	200	MET	0	0.071	0.024	27.295	0.004	0.004	0.000	0.000	0.000	0.000
195	A	201	ASP	-1	-0.841	-0.902	29.059	0.094	0.094	0.000	0.000	0.000	0.000
196	A	202	LYS	1	0.928	0.960	29.547	-0.058	-0.058	0.000	0.000	0.000	0.000
197	A	203	LEU	0	-0.020	-0.006	24.751	0.003	0.003	0.000	0.000	0.000	0.000
198	A	204	LYS	1	0.898	0.947	24.935	-0.093	-0.093	0.000	0.000	0.000	0.000
199	A	205	GLN	0	-0.039	-0.025	24.628	0.011	0.011	0.000	0.000	0.000	0.000
200	A	206	PHE	0	0.013	0.005	22.017	0.006	0.006	0.000	0.000	0.000	0.000
201	A	207	PHE	0	-0.006	-0.015	20.778	0.010	0.010	0.000	0.000	0.000	0.000
202	A	208	LEU	0	0.023	0.022	20.120	0.023	0.023	0.000	0.000	0.000	0.000
203	A	209	ASP	-1	-0.849	-0.913	21.254	0.127	0.127	0.000	0.000	0.000	0.000
204	A	210	GLY	0	-0.025	-0.005	19.330	0.000	0.000	0.000	0.000	0.000	0.000
205	A	211	TYR	0	0.035	0.019	14.802	0.033	0.033	0.000	0.000	0.000	0.000
206	A	212	ASN	0	0.006	-0.007	16.973	0.033	0.033	0.000	0.000	0.000	0.000
207	A	213	SER	0	-0.030	-0.027	19.007	-0.008	-0.008	0.000	0.000	0.000	0.000
208	A	214	LEU	0	-0.012	0.007	11.352	-0.016	-0.016	0.000	0.000	0.000	0.000
209	A	215	ARG	1	0.829	0.920	11.006	-0.590	-0.590	0.000	0.000	0.000	0.000
210	A	216	GLN	0	-0.029	-0.022	15.591	-0.015	-0.015	0.000	0.000	0.000	0.000
211	A	217	THR	0	-0.135	-0.069	15.086	-0.025	-0.025	0.000	0.000	0.000	0.000
212	A	218	GLY	0	0.001	0.005	14.501	-0.028	-0.028	0.000	0.000	0.000	0.000
213	A	219	SER	0	-0.071	-0.044	10.192	0.056	0.056	0.000	0.000	0.000	0.000
214	A	220	VAL	0	0.031	0.001	6.306	-0.011	-0.011	0.000	0.000	0.000	0.000
215	A	221	THR	0	-0.038	-0.016	6.506	0.400	0.400	0.000	0.000	0.000	0.000
216	A	222	PRO	0	-0.008	-0.002	6.101	-0.259	-0.259	0.000	0.000	0.000	0.000
217	A	223	VAL	0	0.014	0.017	8.980	-0.136	-0.136	0.000	0.000	0.000	0.000
218	A	224	ILE	0	-0.016	-0.004	9.779	0.017	0.017	0.000	0.000	0.000	0.000
219	A	225	ILE	0	0.018	0.003	13.749	-0.049	-0.049	0.000	0.000	0.000	0.000
220	A	226	HIS	0	0.071	0.041	17.535	0.004	0.004	0.000	0.000	0.000	0.000
221	A	227	ASP	-1	-0.780	-0.876	19.811	0.118	0.118	0.000	0.000	0.000	0.000
222	A	228	ALA	0	0.023	0.009	22.632	-0.009	-0.009	0.000	0.000	0.000	0.000
223	A	229	PHE	0	-0.053	-0.033	25.408	-0.009	-0.009	0.000	0.000	0.000	0.000
224	A	230	GLN	0	-0.104	-0.037	26.557	-0.011	-0.011	0.000	0.000	0.000	0.000
225	A	231	VAL	0	0.011	0.006	27.298	0.001	0.001	0.000	0.000	0.000	0.000
226	A	232	PHE	0	0.031	0.003	23.430	0.007	0.007	0.000	0.000	0.000	0.000
227	A	233	GLY	0	-0.013	-0.013	25.102	-0.008	-0.008	0.000	0.000	0.000	0.000
228	A	234	TYR	0	-0.050	-0.020	25.971	0.003	0.003	0.000	0.000	0.000	0.000
229	A	235	TRP	0	-0.020	-0.037	21.942	0.002	0.002	0.000	0.000	0.000	0.000
230	A	236	ASN	0	0.054	0.033	22.698	0.025	0.025	0.000	0.000	0.000	0.000
231	A	237	ASN	0	-0.051	-0.025	23.270	0.014	0.014	0.000	0.000	0.000	0.000
232	A	238	PHE	0	-0.009	-0.001	21.414	-0.007	-0.007	0.000	0.000	0.000	0.000
233	A	239	LEU	0	0.010	0.006	17.877	0.020	0.020	0.000	0.000	0.000	0.000
234	A	240	THR	0	-0.011	-0.025	18.894	0.031	0.031	0.000	0.000	0.000	0.000
235	A	241	VAL	0	0.077	0.023	16.399	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	242	ALA	0	-0.053	-0.018	19.098	-0.013	-0.013	0.000	0.000	0.000	0.000
237	A	243	GLU	-1	-0.879	-0.910	22.092	0.160	0.160	0.000	0.000	0.000	0.000
238	A	244	GLY	0	-0.018	-0.008	19.472	-0.005	-0.005	0.000	0.000	0.000	0.000
239	A	245	GLN	0	-0.086	-0.038	17.566	0.019	0.019	0.000	0.000	0.000	0.000
240	A	246	TRP	0	0.027	-0.001	9.500	0.022	0.022	0.000	0.000	0.000	0.000
241	A	247	ASN	0	-0.001	-0.012	7.596	-0.077	-0.077	0.000	0.000	0.000	0.000
242	A	248	VAL	0	0.024	0.015	11.354	0.004	0.004	0.000	0.000	0.000	0.000
243	A	249	VAL	0	0.003	0.011	10.516	0.008	0.008	0.000	0.000	0.000	0.000
244	A	250	VAL	0	0.002	0.003	13.788	-0.035	-0.035	0.000	0.000	0.000	0.000
245	A	251	ASP	-1	-0.786	-0.862	15.935	0.156	0.156	0.000	0.000	0.000	0.000
246	A	252	HIS	1	0.764	0.850	17.494	-0.166	-0.166	0.000	0.000	0.000	0.000
247	A	253	HIS	1	0.748	0.858	19.195	-0.109	-0.109	0.000	0.000	0.000	0.000
248	A	254	HIS	0	0.003	-0.002	22.294	0.008	0.008	0.000	0.000	0.000	0.000
249	A	255	TYR	0	0.009	-0.021	24.073	-0.008	-0.008	0.000	0.000	0.000	0.000
250	A	256	GLN	0	-0.030	-0.003	28.389	0.000	0.000	0.000	0.000	0.000	0.000
251	A	257	VAL	0	0.031	0.005	31.241	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	258	PHE	0	0.010	0.009	29.136	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	259	SER	0	0.005	-0.023	34.358	0.000	0.000	0.000	0.000	0.000	0.000
254	A	260	GLY	0	0.050	0.020	37.525	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	261	GLY	0	0.015	0.001	40.107	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	262	GLU	-1	-0.898	-0.927	32.906	0.042	0.042	0.000	0.000	0.000	0.000
257	A	263	LEU	0	-0.024	-0.007	36.449	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	264	SER	0	-0.061	-0.019	38.445	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	265	ARG	1	0.899	0.968	33.618	-0.038	-0.038	0.000	0.000	0.000	0.000
260	A	266	ASN	0	0.026	0.008	39.619	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	267	ILE	0	0.008	0.003	34.633	0.003	0.003	0.000	0.000	0.000	0.000
262	A	268	ASN	0	0.033	0.009	36.312	0.001	0.001	0.000	0.000	0.000	0.000
263	A	269	ASP	-1	-0.831	-0.908	36.751	0.025	0.025	0.000	0.000	0.000	0.000
264	A	270	HIS	1	0.841	0.918	33.664	-0.022	-0.022	0.000	0.000	0.000	0.000
265	A	271	ILE	0	0.036	0.028	32.180	0.003	0.003	0.000	0.000	0.000	0.000
266	A	272	SER	0	-0.019	-0.016	32.008	0.003	0.003	0.000	0.000	0.000	0.000
267	A	273	VAL	0	-0.043	-0.019	30.912	0.004	0.004	0.000	0.000	0.000	0.000
268	A	274	ALA	0	0.007	0.006	28.186	0.005	0.005	0.000	0.000	0.000	0.000
269	A	275	CYS	0	-0.046	-0.017	27.616	0.006	0.006	0.000	0.000	0.000	0.000
270	A	276	ASN	0	-0.053	-0.037	28.403	0.003	0.003	0.000	0.000	0.000	0.000
271	A	277	TRP	0	0.015	0.003	25.262	0.005	0.005	0.000	0.000	0.000	0.000
272	A	278	GLY	0	0.059	0.044	24.051	0.010	0.010	0.000	0.000	0.000	0.000
273	A	279	TRP	0	-0.010	-0.014	24.660	0.012	0.012	0.000	0.000	0.000	0.000
274	A	280	ASP	-1	-0.854	-0.911	26.592	0.080	0.080	0.000	0.000	0.000	0.000
275	A	281	ALA	0	0.025	0.020	21.408	0.008	0.008	0.000	0.000	0.000	0.000
276	A	282	LYS	1	0.857	0.930	19.381	-0.096	-0.096	0.000	0.000	0.000	0.000
277	A	283	LYS	1	0.776	0.876	22.661	-0.075	-0.075	0.000	0.000	0.000	0.000
278	A	284	GLU	-1	-0.831	-0.886	21.493	0.164	0.164	0.000	0.000	0.000	0.000
279	A	285	SER	0	-0.003	-0.004	20.951	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	286	HIS	0	-0.075	-0.012	17.001	0.046	0.046	0.000	0.000	0.000	0.000
281	A	287	TRP	0	-0.023	-0.032	9.221	0.073	0.073	0.000	0.000	0.000	0.000
282	A	288	ASN	0	-0.024	-0.014	15.147	-0.014	-0.014	0.000	0.000	0.000	0.000
283	A	289	VAL	0	0.012	0.011	12.264	-0.004	-0.004	0.000	0.000	0.000	0.000
284	A	290	ALA	0	0.035	0.031	15.740	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	291	GLY	0	0.022	0.000	16.387	-0.016	-0.016	0.000	0.000	0.000	0.000
286	A	292	GLU	-1	-0.831	-0.905	17.268	0.055	0.055	0.000	0.000	0.000	0.000
287	A	293	TRP	0	0.050	0.033	19.405	0.002	0.002	0.000	0.000	0.000	0.000
288	A	294	SER	0	-0.015	-0.010	23.202	-0.005	-0.005	0.000	0.000	0.000	0.000
289	A	295	ALA	0	0.040	0.016	25.605	0.002	0.002	0.000	0.000	0.000	0.000
290	A	296	ALA	0	-0.056	-0.007	28.427	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	297	LEU	0	-0.002	-0.003	31.113	0.004	0.004	0.000	0.000	0.000	0.000
292	A	298	THR	0	-0.035	-0.025	34.228	0.000	0.000	0.000	0.000	0.000	0.000
293	A	299	ASP	-1	-0.721	-0.877	34.313	0.022	0.022	0.000	0.000	0.000	0.000
294	A	300	CYS	0	0.028	0.000	35.839	0.000	0.000	0.000	0.000	0.000	0.000
295	A	301	ALA	0	-0.017	0.019	33.421	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	302	LYS	1	0.877	0.911	35.356	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	303	TRP	0	-0.029	-0.046	35.332	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	304	LEU	0	-0.010	0.018	30.502	0.002	0.002	0.000	0.000	0.000	0.000
299	A	305	ASN	0	-0.030	-0.016	32.867	0.005	0.005	0.000	0.000	0.000	0.000
300	A	306	GLY	0	0.037	0.020	35.041	0.002	0.002	0.000	0.000	0.000	0.000
301	A	307	VAL	0	-0.025	-0.025	35.932	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	308	ASN	0	-0.046	-0.026	38.329	0.001	0.001	0.000	0.000	0.000	0.000
303	A	309	ARG	1	0.825	0.925	36.141	-0.026	-0.026	0.000	0.000	0.000	0.000
304	A	310	GLY	0	0.029	0.023	40.155	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	311	ALA	0	0.025	0.016	39.608	0.002	0.002	0.000	0.000	0.000	0.000
306	A	312	ARG	1	0.785	0.858	36.117	-0.030	-0.030	0.000	0.000	0.000	0.000
307	A	313	TYR	0	0.028	0.007	39.472	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	314	GLU	-1	-0.841	-0.922	41.485	0.009	0.009	0.000	0.000	0.000	0.000
309	A	315	GLY	0	-0.027	-0.007	44.429	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	316	ALA	0	-0.049	-0.023	44.306	0.000	0.000	0.000	0.000	0.000	0.000
311	A	317	TYR	0	-0.008	-0.026	38.321	0.000	0.000	0.000	0.000	0.000	0.000
312	A	318	ASP	-1	-0.824	-0.908	39.405	0.030	0.030	0.000	0.000	0.000	0.000
313	A	319	ASN	0	-0.092	-0.041	42.798	0.000	0.000	0.000	0.000	0.000	0.000
314	A	320	ALA	0	0.000	0.022	42.527	0.000	0.000	0.000	0.000	0.000	0.000
315	A	321	PRO	0	0.001	-0.008	44.456	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	322	TYR	0	-0.023	-0.019	45.387	0.000	0.000	0.000	0.000	0.000	0.000
317	A	323	ILE	0	-0.065	-0.021	41.791	0.000	0.000	0.000	0.000	0.000	0.000
318	A	324	GLY	0	0.021	-0.002	44.481	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	325	SER	0	-0.017	-0.004	44.486	0.001	0.001	0.000	0.000	0.000	0.000
320	A	327	GLN	0	-0.020	0.002	41.407	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	328	PRO	0	-0.006	-0.021	42.551	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	329	LEU	0	0.011	0.015	38.429	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	330	LEU	0	-0.046	-0.007	37.559	0.000	0.000	0.000	0.000	0.000	0.000
324	A	331	ASP	-1	-0.818	-0.872	37.087	-0.008	-0.008	0.000	0.000	0.000	0.000
325	A	332	ILE	0	0.023	0.009	32.650	0.000	0.000	0.000	0.000	0.000	0.000
326	A	333	SER	0	-0.088	-0.062	36.591	0.000	0.000	0.000	0.000	0.000	0.000
327	A	334	GLN	0	-0.086	-0.068	39.392	0.001	0.001	0.000	0.000	0.000	0.000
328	A	335	TRP	0	-0.049	-0.010	33.073	0.001	0.001	0.000	0.000	0.000	0.000
329	A	336	SER	0	0.051	0.017	40.205	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	337	ASP	-1	-0.819	-0.921	40.191	-0.005	-0.005	0.000	0.000	0.000	0.000
331	A	338	GLU	-1	-0.954	-0.963	39.795	0.005	0.005	0.000	0.000	0.000	0.000
332	A	339	HIS	0	0.040	0.016	35.789	0.002	0.002	0.000	0.000	0.000	0.000
333	A	340	LYS	1	0.854	0.933	35.626	0.007	0.007	0.000	0.000	0.000	0.000
334	A	341	THR	0	-0.023	-0.016	34.754	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	342	ASP	-1	-0.808	-0.920	35.058	0.010	0.010	0.000	0.000	0.000	0.000
336	A	343	THR	0	-0.009	-0.020	30.880	0.003	0.003	0.000	0.000	0.000	0.000
337	A	344	ARG	1	0.762	0.867	29.006	0.016	0.016	0.000	0.000	0.000	0.000
338	A	345	ARG	1	0.852	0.934	30.205	-0.010	-0.010	0.000	0.000	0.000	0.000
339	A	346	TYR	0	0.017	0.008	29.665	0.004	0.004	0.000	0.000	0.000	0.000
340	A	347	ILE	0	0.004	-0.003	25.198	0.004	0.004	0.000	0.000	0.000	0.000
341	A	348	GLU	-1	-0.693	-0.831	25.848	-0.005	-0.005	0.000	0.000	0.000	0.000
342	A	349	ALA	0	-0.015	0.005	26.448	0.002	0.002	0.000	0.000	0.000	0.000
343	A	350	GLN	0	-0.031	-0.018	24.539	0.011	0.011	0.000	0.000	0.000	0.000
344	A	351	LEU	0	-0.027	-0.004	20.827	0.007	0.007	0.000	0.000	0.000	0.000
345	A	352	ASP	-1	-0.854	-0.911	21.846	0.016	0.016	0.000	0.000	0.000	0.000
346	A	353	ALA	0	-0.013	-0.017	23.113	0.007	0.007	0.000	0.000	0.000	0.000
347	A	354	PHE	0	-0.030	-0.036	19.411	0.013	0.013	0.000	0.000	0.000	0.000
348	A	355	GLU	-1	-0.783	-0.842	17.902	0.001	0.001	0.000	0.000	0.000	0.000
349	A	356	TYR	0	-0.019	0.010	18.648	0.007	0.007	0.000	0.000	0.000	0.000
350	A	357	THR	0	-0.048	-0.033	18.143	0.004	0.004	0.000	0.000	0.000	0.000
351	A	358	GLY	0	0.069	0.049	14.375	-0.003	-0.003	0.000	0.000	0.000	0.000
352	A	359	GLY	0	0.022	0.005	13.557	-0.006	-0.006	0.000	0.000	0.000	0.000
353	A	360	TRP	0	-0.081	-0.068	15.575	0.016	0.016	0.000	0.000	0.000	0.000
354	A	361	VAL	0	-0.013	-0.017	14.005	-0.020	-0.020	0.000	0.000	0.000	0.000
355	A	362	PHE	0	-0.020	0.014	16.757	0.006	0.006	0.000	0.000	0.000	0.000
356	A	363	TRP	0	-0.022	-0.012	19.575	-0.005	-0.005	0.000	0.000	0.000	0.000
357	A	364	SER	0	0.077	0.007	21.110	0.000	0.000	0.000	0.000	0.000	0.000
358	A	365	TRP	0	-0.033	-0.029	19.243	-0.005	-0.005	0.000	0.000	0.000	0.000
359	A	366	LYS	1	0.805	0.891	21.249	0.033	0.033	0.000	0.000	0.000	0.000
360	A	367	THR	0	-0.005	-0.015	24.718	0.003	0.003	0.000	0.000	0.000	0.000
361	A	368	GLU	-1	-0.825	-0.880	27.980	-0.008	-0.008	0.000	0.000	0.000	0.000
362	A	369	ASN	0	-0.028	-0.023	31.158	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	370	ALA	0	0.064	0.049	30.731	0.001	0.001	0.000	0.000	0.000	0.000
364	A	371	PRO	0	0.042	0.011	30.069	0.000	0.000	0.000	0.000	0.000	0.000
365	A	372	GLU	-1	-0.808	-0.915	29.593	0.011	0.011	0.000	0.000	0.000	0.000
366	A	373	TRP	0	0.040	0.006	26.605	0.003	0.003	0.000	0.000	0.000	0.000
367	A	374	SER	0	-0.003	0.025	25.403	-0.002	-0.002	0.000	0.000	0.000	0.000
368	A	375	PHE	0	0.089	0.031	20.212	-0.003	-0.003	0.000	0.000	0.000	0.000
369	A	376	GLN	0	-0.029	0.001	23.216	0.001	0.001	0.000	0.000	0.000	0.000
370	A	377	THR	0	-0.009	-0.009	25.137	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	378	LEU	0	0.034	0.024	26.339	0.000	0.000	0.000	0.000	0.000	0.000
372	A	379	THR	0	-0.028	-0.017	23.996	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	380	TYR	0	-0.076	-0.044	25.069	-0.003	-0.003	0.000	0.000	0.000	0.000
374	A	381	ASN	0	-0.056	-0.034	29.319	0.001	0.001	0.000	0.000	0.000	0.000
375	A	382	GLY	0	0.007	0.020	30.191	0.002	0.002	0.000	0.000	0.000	0.000
376	A	383	LEU	0	-0.027	-0.021	30.078	0.002	0.002	0.000	0.000	0.000	0.000
377	A	384	PHE	0	-0.013	-0.010	21.383	0.004	0.004	0.000	0.000	0.000	0.000
378	A	385	PRO	0	-0.045	-0.009	24.425	-0.005	-0.005	0.000	0.000	0.000	0.000
379	A	386	GLN	0	-0.009	-0.006	21.060	-0.010	-0.010	0.000	0.000	0.000	0.000
380	A	387	PRO	0	0.044	0.004	22.132	0.002	0.002	0.000	0.000	0.000	0.000
381	A	388	VAL	0	0.028	0.012	18.254	0.006	0.006	0.000	0.000	0.000	0.000
382	A	389	THR	0	-0.002	-0.002	20.347	0.005	0.005	0.000	0.000	0.000	0.000
383	A	390	ASP	-1	-0.920	-0.931	22.897	-0.020	-0.020	0.000	0.000	0.000	0.000
384	A	391	ARG	1	0.780	0.860	22.763	0.010	0.010	0.000	0.000	0.000	0.000
385	A	392	GLN	0	-0.021	-0.017	29.007	0.001	0.001	0.000	0.000	0.000	0.000
386	A	393	PHE	0	-0.055	-0.035	31.423	0.001	0.001	0.000	0.000	0.000	0.000
387	A	394	PRO	0	0.014	0.004	30.350	0.003	0.003	0.000	0.000	0.000	0.000
388	A	395	ASN	0	-0.002	-0.008	29.768	0.004	0.004	0.000	0.000	0.000	0.000
389	A	396	GLN	0	0.005	-0.004	30.825	0.001	0.001	0.000	0.000	0.000	0.000
390	A	398	GLY	0	0.002	0.012	30.808	0.002	0.002	0.000	0.000	0.000	0.000
391	A	399	PHE	0	-0.016	-0.010	26.041	0.003	0.003	0.000	0.000	0.000	0.000
392	A	400	HIS	0	-0.017	0.005	26.233	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:ALA)