FMO DATABASE

FMODB ID: N222Q

Calculation Name: 3ZHE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3ZHE

Chain ID: A

ChEMBL ID:

UniProt ID: G5EF47

Base Structure: X-ray

Registration Date: 2023-09-27

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	399
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6938502.103753
FMO2-HF: Nuclear repulsion	6773135.529058
FMO2-HF: Total energy	-165366.574695
FMO2-MP2: Total energy	-165839.126954

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:GLN)

Summations of interaction energy for fragment #1(A:2: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.
-22.096	-15.353	3.728	-4.654	-5.817	-0.034

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.057 / q_NPA : 0.016

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	SER	0	0.042	0.014	2.872	-4.097	-1.188	0.055	-1.336	-1.628	0.001
4	A	5	ASP	-1	-0.820	-0.891	2.191	-24.239	-20.743	3.674	-3.275	-3.895	-0.035
5	A	6	GLU	-1	-0.842	-0.900	4.345	4.934	5.272	-0.001	-0.043	-0.294	0.000
6	A	7	VAL	0	-0.016	-0.016	5.663	0.289	0.289	0.000	0.000	0.000	0.000
7	A	8	THR	0	-0.001	-0.026	7.818	0.456	0.456	0.000	0.000	0.000	0.000
8	A	9	GLU	-1	-0.789	-0.858	7.168	-0.456	-0.456	0.000	0.000	0.000	0.000
9	A	10	LYS	1	0.851	0.922	9.045	-0.769	-0.769	0.000	0.000	0.000	0.000
10	A	11	PHE	0	0.029	0.021	11.324	0.088	0.088	0.000	0.000	0.000	0.000
11	A	12	LYS	1	0.825	0.910	11.514	0.917	0.917	0.000	0.000	0.000	0.000
12	A	13	ARG	1	0.902	0.941	10.160	0.129	0.129	0.000	0.000	0.000	0.000
13	A	14	TYR	0	0.001	-0.016	14.229	0.115	0.115	0.000	0.000	0.000	0.000
14	A	15	CYS	0	0.015	0.015	17.041	0.037	0.037	0.000	0.000	0.000	0.000
15	A	16	ASN	0	-0.004	-0.011	16.378	-0.021	-0.021	0.000	0.000	0.000	0.000
16	A	17	GLN	0	-0.025	-0.019	17.517	0.050	0.050	0.000	0.000	0.000	0.000
17	A	18	LEU	0	-0.018	-0.004	20.879	0.024	0.024	0.000	0.000	0.000	0.000
18	A	19	GLU	-1	-0.927	-0.962	22.610	-0.272	-0.272	0.000	0.000	0.000	0.000
19	A	20	LYS	1	0.854	0.939	23.178	0.071	0.071	0.000	0.000	0.000	0.000
20	A	21	TYR	0	-0.018	-0.030	22.094	0.006	0.006	0.000	0.000	0.000	0.000
21	A	22	GLY	0	0.048	0.012	26.691	0.015	0.015	0.000	0.000	0.000	0.000
22	A	23	GLN	0	-0.071	-0.032	28.371	0.009	0.009	0.000	0.000	0.000	0.000
23	A	24	THR	0	-0.004	-0.005	30.152	0.004	0.004	0.000	0.000	0.000	0.000
24	A	25	GLU	-1	-0.869	-0.883	28.172	0.034	0.034	0.000	0.000	0.000	0.000
25	A	26	ASN	0	0.097	0.039	32.252	0.000	0.000	0.000	0.000	0.000	0.000
26	A	27	VAL	0	0.029	0.003	32.401	0.003	0.003	0.000	0.000	0.000	0.000
27	A	28	HIS	0	-0.036	-0.019	32.302	0.007	0.007	0.000	0.000	0.000	0.000
28	A	29	SER	0	-0.069	-0.057	29.429	0.020	0.020	0.000	0.000	0.000	0.000
29	A	30	PRO	0	0.043	0.011	29.041	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	31	VAL	0	0.008	0.006	24.781	0.018	0.018	0.000	0.000	0.000	0.000
31	A	32	MET	0	0.052	0.032	24.768	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	33	ALA	0	0.057	0.039	25.337	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	34	MET	0	-0.056	-0.015	21.247	0.023	0.023	0.000	0.000	0.000	0.000
34	A	35	LEU	0	-0.009	-0.020	19.914	0.016	0.016	0.000	0.000	0.000	0.000
35	A	36	ARG	1	0.875	0.952	20.814	-0.026	-0.026	0.000	0.000	0.000	0.000
36	A	37	ARG	1	0.931	0.958	19.982	-0.290	-0.290	0.000	0.000	0.000	0.000
37	A	38	LYS	1	0.865	0.932	16.512	-0.378	-0.378	0.000	0.000	0.000	0.000
38	A	39	GLY	0	0.033	0.009	17.563	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	40	ARG	1	0.916	0.951	18.143	-0.093	-0.093	0.000	0.000	0.000	0.000
40	A	41	LYN	0	0.014	0.033	16.474	-0.015	-0.015	0.000	0.000	0.000	0.000
41	A	42	GLN	0	-0.051	-0.039	12.061	0.013	0.013	0.000	0.000	0.000	0.000
42	A	43	LEU	0	0.003	0.003	13.896	-0.068	-0.068	0.000	0.000	0.000	0.000
43	A	44	ILE	0	0.073	0.043	16.148	-0.044	-0.044	0.000	0.000	0.000	0.000
44	A	45	GLU	-1	-0.866	-0.932	11.173	0.524	0.524	0.000	0.000	0.000	0.000
45	A	46	ILE	0	-0.103	-0.051	11.635	-0.080	-0.080	0.000	0.000	0.000	0.000
46	A	47	MET	0	-0.056	-0.024	12.796	-0.057	-0.057	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.853	0.935	12.119	-0.392	-0.392	0.000	0.000	0.000	0.000
48	A	49	ARG	1	0.833	0.939	7.527	1.131	1.131	0.000	0.000	0.000	0.000
49	A	50	ASP	-1	-0.838	-0.903	12.406	-0.493	-0.493	0.000	0.000	0.000	0.000
50	A	51	GLY	0	0.001	-0.018	13.533	-0.150	-0.150	0.000	0.000	0.000	0.000
51	A	52	ASP	-1	-0.887	-0.950	15.986	-0.366	-0.366	0.000	0.000	0.000	0.000
52	A	53	CYS	0	-0.027	0.003	16.670	0.030	0.030	0.000	0.000	0.000	0.000
53	A	54	THR	0	0.076	0.050	17.729	-0.013	-0.013	0.000	0.000	0.000	0.000
54	A	55	SER	0	-0.041	-0.025	18.614	0.009	0.009	0.000	0.000	0.000	0.000
55	A	56	SER	0	-0.031	-0.022	16.349	-0.011	-0.011	0.000	0.000	0.000	0.000
56	A	57	ILE	0	0.054	0.028	18.715	0.036	0.036	0.000	0.000	0.000	0.000
57	A	58	ASN	0	0.026	0.005	21.307	0.062	0.062	0.000	0.000	0.000	0.000
58	A	59	LYS	1	0.942	0.975	17.398	0.649	0.649	0.000	0.000	0.000	0.000
59	A	60	LEU	0	0.007	0.001	20.297	0.030	0.030	0.000	0.000	0.000	0.000
60	A	61	TRP	0	0.027	0.020	22.308	0.036	0.036	0.000	0.000	0.000	0.000
61	A	62	ILE	0	-0.005	-0.006	25.561	0.026	0.026	0.000	0.000	0.000	0.000
62	A	63	VAL	0	-0.038	-0.027	21.967	0.020	0.020	0.000	0.000	0.000	0.000
63	A	64	GLY	0	-0.001	0.004	25.025	0.021	0.021	0.000	0.000	0.000	0.000
64	A	65	TYR	0	0.003	-0.003	25.417	0.026	0.026	0.000	0.000	0.000	0.000
65	A	66	TYR	0	-0.021	-0.004	29.080	0.008	0.008	0.000	0.000	0.000	0.000
66	A	67	HIS	0	0.045	0.012	27.646	0.022	0.022	0.000	0.000	0.000	0.000
67	A	68	PRO	0	0.002	0.004	28.826	0.009	0.009	0.000	0.000	0.000	0.000
68	A	69	PHE	0	0.040	0.021	31.685	0.010	0.010	0.000	0.000	0.000	0.000
69	A	70	GLN	0	-0.018	-0.014	34.060	0.013	0.013	0.000	0.000	0.000	0.000
70	A	71	PHE	0	-0.035	-0.032	30.864	0.001	0.001	0.000	0.000	0.000	0.000
71	A	72	PHE	0	-0.012	-0.002	35.741	0.007	0.007	0.000	0.000	0.000	0.000
72	A	73	ILE	0	0.014	0.012	37.451	0.005	0.005	0.000	0.000	0.000	0.000
73	A	74	ARG	1	0.837	0.935	37.108	0.088	0.088	0.000	0.000	0.000	0.000
74	A	75	ASP	-1	-0.850	-0.954	40.074	-0.013	-0.013	0.000	0.000	0.000	0.000
75	A	76	LYS	1	0.903	0.958	42.099	0.026	0.026	0.000	0.000	0.000	0.000
76	A	77	GLU	-1	-0.923	-0.948	42.807	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	78	LYN	0	-0.051	0.016	39.677	0.006	0.006	0.000	0.000	0.000	0.000
78	A	79	ASN	0	-0.023	-0.026	43.137	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	80	MET	0	-0.031	-0.017	39.014	0.000	0.000	0.000	0.000	0.000	0.000
80	A	81	ALA	0	0.072	0.038	43.250	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	82	ILE	0	0.063	0.004	41.014	0.002	0.002	0.000	0.000	0.000	0.000
82	A	83	ALA	0	0.069	0.042	40.276	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	84	VAL	0	0.031	0.026	40.052	0.001	0.001	0.000	0.000	0.000	0.000
84	A	85	LEU	0	0.019	0.012	34.513	0.004	0.004	0.000	0.000	0.000	0.000
85	A	86	LEU	0	-0.021	-0.008	35.995	0.000	0.000	0.000	0.000	0.000	0.000
86	A	87	THR	0	0.030	0.021	35.921	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	88	MET	0	-0.037	-0.010	32.217	0.007	0.007	0.000	0.000	0.000	0.000
88	A	89	PHE	0	0.017	-0.011	30.501	0.004	0.004	0.000	0.000	0.000	0.000
89	A	90	CYS	0	-0.077	-0.031	31.249	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	91	GLY	0	0.025	0.014	31.883	0.001	0.001	0.000	0.000	0.000	0.000
91	A	92	GLU	-1	-0.877	-0.940	27.680	0.042	0.042	0.000	0.000	0.000	0.000
92	A	93	LEU	0	-0.031	-0.032	26.261	0.002	0.002	0.000	0.000	0.000	0.000
93	A	94	GLN	0	-0.001	0.011	27.741	-0.012	-0.012	0.000	0.000	0.000	0.000
94	A	95	GLU	-1	-0.890	-0.946	22.831	0.115	0.115	0.000	0.000	0.000	0.000
95	A	96	MET	0	-0.055	-0.037	20.372	0.017	0.017	0.000	0.000	0.000	0.000
96	A	97	LEU	0	-0.023	-0.006	24.526	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	98	SER	0	-0.040	-0.017	27.242	0.005	0.005	0.000	0.000	0.000	0.000
98	A	99	LEU	0	-0.083	-0.011	20.181	0.021	0.021	0.000	0.000	0.000	0.000
99	A	100	PRO	0	0.009	0.005	23.019	-0.021	-0.021	0.000	0.000	0.000	0.000
100	A	101	ASP	-1	-0.889	-0.965	19.144	0.039	0.039	0.000	0.000	0.000	0.000
101	A	102	ASP	-1	-0.895	-0.944	20.302	-0.059	-0.059	0.000	0.000	0.000	0.000
102	A	103	LYS	1	0.931	0.958	17.994	0.079	0.079	0.000	0.000	0.000	0.000
103	A	104	TYR	0	-0.010	-0.020	18.209	-0.011	-0.011	0.000	0.000	0.000	0.000
104	A	105	PRO	0	0.098	0.051	23.943	0.001	0.001	0.000	0.000	0.000	0.000
105	A	106	ALA	0	0.046	0.020	27.076	0.008	0.008	0.000	0.000	0.000	0.000
106	A	107	LEU	0	0.003	0.002	23.859	0.004	0.004	0.000	0.000	0.000	0.000
107	A	108	TRP	0	0.048	0.016	21.613	0.001	0.001	0.000	0.000	0.000	0.000
108	A	109	ASN	0	0.004	-0.018	27.965	0.018	0.018	0.000	0.000	0.000	0.000
109	A	110	MET	0	-0.007	-0.002	30.887	0.004	0.004	0.000	0.000	0.000	0.000
110	A	111	TYR	0	-0.051	-0.005	25.786	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	112	ILE	0	0.018	0.011	30.326	0.005	0.005	0.000	0.000	0.000	0.000
112	A	113	GLY	0	0.054	0.023	33.108	0.007	0.007	0.000	0.000	0.000	0.000
113	A	114	ASP	-1	-0.775	-0.845	33.122	-0.112	-0.112	0.000	0.000	0.000	0.000
114	A	115	PHE	0	-0.029	-0.022	30.989	0.002	0.002	0.000	0.000	0.000	0.000
115	A	116	HIS	0	-0.017	-0.025	36.067	0.011	0.011	0.000	0.000	0.000	0.000
116	A	117	ARG	1	0.831	0.904	36.538	0.095	0.095	0.000	0.000	0.000	0.000
117	A	118	TYR	0	-0.091	-0.056	34.365	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	119	MET	0	-0.035	0.008	39.384	0.003	0.003	0.000	0.000	0.000	0.000
119	A	120	PRO	0	0.021	0.017	42.664	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	121	ASP	-1	-0.860	-0.951	46.270	-0.040	-0.040	0.000	0.000	0.000	0.000
121	A	122	GLU	-1	-0.953	-0.976	48.880	-0.017	-0.017	0.000	0.000	0.000	0.000
122	A	123	GLU	-1	-0.952	-0.958	46.140	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	124	ILE	0	0.038	0.006	47.154	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	125	GLN	0	-0.035	-0.040	40.938	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	126	LYS	1	0.889	0.961	42.515	0.042	0.042	0.000	0.000	0.000	0.000
126	A	127	CYS	0	-0.014	-0.004	43.311	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	128	LEU	0	0.002	-0.010	40.085	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	129	ALA	0	0.010	0.026	39.261	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	130	VAL	0	0.031	0.013	39.352	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	131	GLY	0	0.030	0.014	40.294	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	132	TYR	0	0.010	-0.001	33.965	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	133	TYR	0	-0.025	-0.060	35.319	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	134	SER	0	-0.014	-0.010	36.509	-0.007	-0.007	0.000	0.000	0.000	0.000
134	A	135	ARG	1	0.932	0.984	32.277	0.036	0.036	0.000	0.000	0.000	0.000
135	A	136	ALA	0	-0.020	-0.021	32.412	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	137	ILE	0	-0.013	-0.009	32.967	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	138	ASP	-1	-0.865	-0.886	35.379	-0.058	-0.058	0.000	0.000	0.000	0.000
138	A	139	LEU	0	-0.112	-0.034	30.051	0.004	0.004	0.000	0.000	0.000	0.000
139	A	140	ASP	-1	-0.782	-0.912	29.238	-0.179	-0.179	0.000	0.000	0.000	0.000
140	A	141	PRO	0	-0.006	0.001	31.729	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	142	ASN	0	0.015	0.008	29.708	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	143	GLN	0	-0.058	-0.030	27.854	-0.015	-0.015	0.000	0.000	0.000	0.000
143	A	144	GLY	0	0.061	0.025	32.512	0.014	0.014	0.000	0.000	0.000	0.000
144	A	145	ARG	1	0.832	0.906	30.939	0.157	0.157	0.000	0.000	0.000	0.000
145	A	146	ALA	0	0.031	0.014	34.791	0.008	0.008	0.000	0.000	0.000	0.000
146	A	147	PHE	0	0.040	0.030	36.520	0.010	0.010	0.000	0.000	0.000	0.000
147	A	148	HIS	0	-0.008	-0.008	38.864	0.008	0.008	0.000	0.000	0.000	0.000
148	A	149	VAL	0	-0.028	-0.018	37.447	0.006	0.006	0.000	0.000	0.000	0.000
149	A	150	LEU	0	-0.014	0.004	39.940	0.008	0.008	0.000	0.000	0.000	0.000
150	A	151	ALA	0	-0.027	-0.018	42.228	0.006	0.006	0.000	0.000	0.000	0.000
151	A	152	GLY	0	-0.068	-0.029	43.685	0.003	0.003	0.000	0.000	0.000	0.000
152	A	153	LEU	0	-0.057	-0.034	41.124	0.004	0.004	0.000	0.000	0.000	0.000
153	A	154	ARG	1	0.860	0.936	44.813	0.060	0.060	0.000	0.000	0.000	0.000
154	A	155	ALA	0	0.054	0.024	47.453	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	156	ASP	-1	-0.933	-0.956	50.212	-0.042	-0.042	0.000	0.000	0.000	0.000
156	A	157	LEU	0	-0.050	-0.012	47.984	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	158	ASN	0	0.049	0.003	51.972	0.000	0.000	0.000	0.000	0.000	0.000
158	A	159	VAL	0	0.021	0.009	52.199	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	160	ALA	0	0.048	0.009	51.921	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	161	GLN	0	0.019	0.009	49.237	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	162	LYS	1	0.972	1.010	47.706	0.064	0.064	0.000	0.000	0.000	0.000
162	A	163	LEU	0	0.008	-0.015	46.981	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	164	ARG	1	0.828	0.911	45.586	0.068	0.068	0.000	0.000	0.000	0.000
164	A	165	LEU	0	-0.005	0.012	42.709	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	166	MET	0	-0.009	-0.013	42.276	-0.009	-0.009	0.000	0.000	0.000	0.000
166	A	167	ILE	0	-0.013	-0.006	42.252	-0.009	-0.009	0.000	0.000	0.000	0.000
167	A	168	LEU	0	0.022	0.005	40.563	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	169	GLY	0	0.006	0.008	38.409	-0.008	-0.008	0.000	0.000	0.000	0.000
169	A	170	GLN	0	-0.130	-0.095	37.734	-0.017	-0.017	0.000	0.000	0.000	0.000
170	A	171	LEU	0	-0.036	-0.022	38.596	-0.010	-0.010	0.000	0.000	0.000	0.000
171	A	172	ALA	0	-0.011	0.019	34.549	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	173	ASP	-1	-0.848	-0.924	31.032	-0.199	-0.199	0.000	0.000	0.000	0.000
173	A	174	ALA	0	-0.052	-0.016	29.336	-0.021	-0.021	0.000	0.000	0.000	0.000
174	A	175	PRO	0	-0.003	0.025	31.351	0.013	0.013	0.000	0.000	0.000	0.000
175	A	176	TYR	0	-0.077	-0.047	33.885	-0.015	-0.015	0.000	0.000	0.000	0.000
176	A	177	LYS	1	0.928	0.947	31.665	0.222	0.222	0.000	0.000	0.000	0.000
177	A	178	LYS	1	0.864	0.942	36.346	0.160	0.160	0.000	0.000	0.000	0.000
178	A	179	GLY	0	0.071	0.037	39.010	0.002	0.002	0.000	0.000	0.000	0.000
179	A	180	THR	0	-0.045	-0.037	41.687	0.002	0.002	0.000	0.000	0.000	0.000
180	A	181	GLU	-1	-0.775	-0.873	41.168	-0.131	-0.131	0.000	0.000	0.000	0.000
181	A	182	LEU	0	0.011	0.012	44.623	0.006	0.006	0.000	0.000	0.000	0.000
182	A	183	LEU	0	0.021	0.000	46.369	0.005	0.005	0.000	0.000	0.000	0.000
183	A	184	GLU	-1	-0.842	-0.936	47.775	-0.098	-0.098	0.000	0.000	0.000	0.000
184	A	185	TYR	0	-0.004	-0.013	49.020	0.006	0.006	0.000	0.000	0.000	0.000
185	A	186	LEU	0	-0.050	-0.025	49.616	0.004	0.004	0.000	0.000	0.000	0.000
186	A	187	LYS	1	0.852	0.939	51.960	0.098	0.098	0.000	0.000	0.000	0.000
187	A	188	PHE	0	-0.062	-0.013	51.268	0.003	0.003	0.000	0.000	0.000	0.000
188	A	189	PRO	0	0.006	0.015	56.036	0.000	0.000	0.000	0.000	0.000	0.000
189	A	190	GLN	0	0.013	-0.003	55.120	0.003	0.003	0.000	0.000	0.000	0.000
190	A	191	LYS	1	0.878	0.931	59.884	0.050	0.050	0.000	0.000	0.000	0.000
191	A	192	GLU	-1	-0.937	-0.974	62.135	-0.041	-0.041	0.000	0.000	0.000	0.000
192	A	193	SER	0	0.014	0.003	62.423	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	194	THR	0	0.081	0.049	60.048	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	195	ASP	-1	-0.806	-0.907	57.810	-0.057	-0.057	0.000	0.000	0.000	0.000
195	A	196	LYS	1	0.773	0.881	57.965	0.061	0.061	0.000	0.000	0.000	0.000
196	A	197	LEU	0	0.055	0.033	59.454	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	198	MET	0	-0.045	0.000	54.226	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	199	VAL	0	-0.002	-0.011	54.489	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	200	ASP	-1	-0.811	-0.882	55.079	-0.071	-0.071	0.000	0.000	0.000	0.000
200	A	201	PHE	0	-0.004	-0.007	52.513	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	202	VAL	0	-0.010	-0.005	49.921	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	203	ILE	0	-0.012	-0.008	51.424	-0.006	-0.006	0.000	0.000	0.000	0.000
203	A	204	TRP	0	-0.052	-0.034	52.821	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	205	ALA	0	-0.016	-0.019	50.662	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	206	LEU	0	-0.049	-0.033	46.306	-0.006	-0.006	0.000	0.000	0.000	0.000
206	A	207	ASN	0	-0.050	-0.011	48.892	-0.007	-0.007	0.000	0.000	0.000	0.000
207	A	208	GLU	-1	-0.850	-0.922	47.822	-0.129	-0.129	0.000	0.000	0.000	0.000
208	A	209	LYS	1	0.831	0.921	50.389	0.115	0.115	0.000	0.000	0.000	0.000
209	A	210	SER	0	0.015	0.008	52.369	0.004	0.004	0.000	0.000	0.000	0.000
210	A	211	LYS	1	0.876	0.934	54.663	0.086	0.086	0.000	0.000	0.000	0.000
211	A	212	ARG	1	0.999	1.006	53.505	0.107	0.107	0.000	0.000	0.000	0.000
212	A	213	MET	0	0.070	0.014	58.337	0.000	0.000	0.000	0.000	0.000	0.000
213	A	214	ASP	-1	-0.847	-0.926	60.766	-0.076	-0.076	0.000	0.000	0.000	0.000
214	A	215	TYR	0	-0.009	0.016	53.682	0.002	0.002	0.000	0.000	0.000	0.000
215	A	216	GLN	0	0.002	0.002	58.444	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	217	MET	0	0.022	0.013	60.981	0.002	0.002	0.000	0.000	0.000	0.000
217	A	218	THR	0	0.006	0.004	60.033	0.003	0.003	0.000	0.000	0.000	0.000
218	A	219	GLY	0	0.047	0.017	59.904	0.001	0.001	0.000	0.000	0.000	0.000
219	A	220	ILE	0	-0.035	-0.022	60.565	0.002	0.002	0.000	0.000	0.000	0.000
220	A	221	LYS	1	0.848	0.918	62.248	0.066	0.066	0.000	0.000	0.000	0.000
221	A	222	ILE	0	-0.021	-0.013	58.565	0.002	0.002	0.000	0.000	0.000	0.000
222	A	223	VAL	0	0.014	0.009	61.088	0.002	0.002	0.000	0.000	0.000	0.000
223	A	224	ASN	0	-0.058	-0.037	63.143	0.001	0.001	0.000	0.000	0.000	0.000
224	A	225	GLU	-1	-0.787	-0.875	64.228	-0.058	-0.058	0.000	0.000	0.000	0.000
225	A	226	PHE	0	0.026	-0.008	58.310	0.001	0.001	0.000	0.000	0.000	0.000
226	A	227	LYS	1	0.868	0.933	63.913	0.050	0.050	0.000	0.000	0.000	0.000
227	A	228	ALA	0	-0.018	-0.004	66.430	0.002	0.002	0.000	0.000	0.000	0.000
228	A	229	GLU	-1	-0.828	-0.929	65.313	-0.045	-0.045	0.000	0.000	0.000	0.000
229	A	230	ILE	0	-0.070	-0.031	62.671	0.001	0.001	0.000	0.000	0.000	0.000
230	A	231	GLU	-1	-0.899	-0.943	66.477	-0.042	-0.042	0.000	0.000	0.000	0.000
231	A	232	GLN	0	-0.051	-0.026	70.153	0.001	0.001	0.000	0.000	0.000	0.000
232	A	233	LYS	1	0.808	0.908	66.193	0.045	0.045	0.000	0.000	0.000	0.000
233	A	234	LEU	0	-0.021	0.006	69.362	0.000	0.000	0.000	0.000	0.000	0.000
234	A	235	GLU	-1	-0.920	-0.992	64.983	-0.037	-0.037	0.000	0.000	0.000	0.000
235	A	236	PHE	0	-0.007	0.007	60.310	0.001	0.001	0.000	0.000	0.000	0.000
236	A	237	ASP	-1	-0.704	-0.739	57.685	-0.047	-0.047	0.000	0.000	0.000	0.000
237	A	238	TRP	0	0.083	0.034	59.140	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	239	SER	0	-0.030	-0.067	55.175	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	240	LEU	0	0.035	0.021	52.266	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	241	ILE	0	0.033	0.024	52.976	-0.005	-0.005	0.000	0.000	0.000	0.000
241	A	242	MET	0	0.025	0.016	54.148	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	243	SER	0	-0.013	0.024	49.167	-0.005	-0.005	0.000	0.000	0.000	0.000
243	A	244	THR	0	-0.046	-0.057	49.439	-0.005	-0.005	0.000	0.000	0.000	0.000
244	A	245	CYS	0	-0.042	-0.025	49.807	-0.005	-0.005	0.000	0.000	0.000	0.000
245	A	246	ARG	1	0.858	0.923	45.360	0.078	0.078	0.000	0.000	0.000	0.000
246	A	247	LEU	0	-0.028	-0.002	44.029	-0.006	-0.006	0.000	0.000	0.000	0.000
247	A	248	ALA	0	0.019	0.005	45.686	-0.007	-0.007	0.000	0.000	0.000	0.000
248	A	249	SER	0	-0.024	-0.026	47.468	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	250	LYS	1	0.969	0.991	41.594	0.106	0.106	0.000	0.000	0.000	0.000
250	A	251	LEU	0	-0.032	-0.022	41.700	-0.008	-0.008	0.000	0.000	0.000	0.000
251	A	252	ALA	0	-0.002	-0.008	43.750	-0.007	-0.007	0.000	0.000	0.000	0.000
252	A	253	MET	0	-0.032	-0.002	42.862	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	254	LYS	1	0.867	0.947	36.195	0.172	0.172	0.000	0.000	0.000	0.000
254	A	255	LYS	1	0.886	0.956	40.532	0.136	0.136	0.000	0.000	0.000	0.000
255	A	256	PHE	0	-0.031	-0.015	42.500	-0.004	-0.004	0.000	0.000	0.000	0.000
256	A	257	GLY	0	0.078	0.027	43.987	-0.006	-0.006	0.000	0.000	0.000	0.000
257	A	258	PHE	0	0.093	0.039	45.958	0.004	0.004	0.000	0.000	0.000	0.000
258	A	259	GLN	0	0.001	0.006	47.785	0.005	0.005	0.000	0.000	0.000	0.000
259	A	260	GLN	0	0.003	-0.006	48.459	0.002	0.002	0.000	0.000	0.000	0.000
260	A	261	PHE	0	0.039	0.022	47.608	0.004	0.004	0.000	0.000	0.000	0.000
261	A	262	TYR	0	0.025	0.022	49.678	0.006	0.006	0.000	0.000	0.000	0.000
262	A	263	ASN	0	-0.017	-0.010	52.641	0.001	0.001	0.000	0.000	0.000	0.000
263	A	264	CYS	0	-0.029	-0.012	51.621	0.004	0.004	0.000	0.000	0.000	0.000
264	A	265	PHE	0	0.028	0.017	52.107	0.004	0.004	0.000	0.000	0.000	0.000
265	A	266	ASP	-1	-0.814	-0.891	53.779	-0.069	-0.069	0.000	0.000	0.000	0.000
266	A	267	THR	0	-0.036	-0.023	56.754	0.004	0.004	0.000	0.000	0.000	0.000
267	A	268	ILE	0	0.017	-0.002	52.557	0.003	0.003	0.000	0.000	0.000	0.000
268	A	269	SER	0	0.021	0.014	56.254	0.003	0.003	0.000	0.000	0.000	0.000
269	A	270	THR	0	-0.041	-0.015	58.136	0.004	0.004	0.000	0.000	0.000	0.000
270	A	271	LEU	0	-0.021	-0.008	58.154	0.003	0.003	0.000	0.000	0.000	0.000
271	A	272	TYR	0	0.046	0.016	53.548	0.004	0.004	0.000	0.000	0.000	0.000
272	A	273	ILE	0	-0.007	0.005	60.078	0.002	0.002	0.000	0.000	0.000	0.000
273	A	274	THR	0	-0.060	-0.034	63.021	0.003	0.003	0.000	0.000	0.000	0.000
274	A	275	ILE	0	-0.003	-0.012	60.208	0.002	0.002	0.000	0.000	0.000	0.000
275	A	276	TYR	0	0.017	-0.005	59.140	0.001	0.001	0.000	0.000	0.000	0.000
276	A	277	SER	0	-0.048	0.004	64.582	0.002	0.002	0.000	0.000	0.000	0.000
277	A	278	ARG	1	0.948	0.959	67.433	0.040	0.040	0.000	0.000	0.000	0.000
278	A	279	THR	0	-0.102	-0.039	67.622	0.002	0.002	0.000	0.000	0.000	0.000
279	A	280	ILE	0	0.001	0.020	65.278	0.001	0.001	0.000	0.000	0.000	0.000
280	A	281	SER	0	-0.001	-0.018	63.860	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	282	SER	0	-0.047	-0.061	60.321	0.002	0.002	0.000	0.000	0.000	0.000
282	A	283	LYS	1	0.899	0.941	57.516	0.028	0.028	0.000	0.000	0.000	0.000
283	A	284	CYS	0	-0.051	-0.031	55.739	0.000	0.000	0.000	0.000	0.000	0.000
284	A	285	LEU	0	0.038	0.016	55.342	-0.003	-0.003	0.000	0.000	0.000	0.000
285	A	286	LEU	0	0.036	0.020	55.833	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	287	ALA	0	0.007	0.018	51.753	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	288	GLU	-1	-0.777	-0.880	49.915	-0.074	-0.074	0.000	0.000	0.000	0.000
288	A	289	ALA	0	0.010	0.004	51.988	-0.004	-0.004	0.000	0.000	0.000	0.000
289	A	290	ILE	0	0.039	0.015	50.481	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	291	SER	0	-0.021	-0.007	47.807	-0.003	-0.003	0.000	0.000	0.000	0.000
291	A	292	TRP	0	-0.035	-0.017	48.433	-0.004	-0.004	0.000	0.000	0.000	0.000
292	A	293	ILE	0	-0.021	0.011	50.367	-0.004	-0.004	0.000	0.000	0.000	0.000
293	A	294	SER	0	-0.004	-0.024	46.784	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	295	ASP	-1	-0.809	-0.902	44.854	-0.098	-0.098	0.000	0.000	0.000	0.000
295	A	296	SER	0	-0.058	-0.046	46.428	-0.005	-0.005	0.000	0.000	0.000	0.000
296	A	297	ALA	0	-0.013	-0.004	48.773	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	298	GLU	-1	-0.840	-0.892	41.785	-0.111	-0.111	0.000	0.000	0.000	0.000
298	A	299	ILE	0	-0.069	-0.033	44.262	-0.006	-0.006	0.000	0.000	0.000	0.000
299	A	300	LEU	0	-0.077	-0.045	45.621	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	301	GLY	0	0.017	0.011	46.221	0.000	0.000	0.000	0.000	0.000	0.000
301	A	302	HIS	0	-0.022	-0.003	41.124	-0.006	-0.006	0.000	0.000	0.000	0.000
302	A	303	LEU	0	-0.022	-0.020	42.327	0.002	0.002	0.000	0.000	0.000	0.000
303	A	304	ASP	-1	-0.743	-0.862	43.603	-0.134	-0.134	0.000	0.000	0.000	0.000
304	A	305	GLU	-1	-0.888	-0.958	42.347	-0.148	-0.148	0.000	0.000	0.000	0.000
305	A	306	GLN	0	-0.076	-0.044	42.969	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	307	LYS	1	0.808	0.906	40.865	0.159	0.159	0.000	0.000	0.000	0.000
307	A	308	ASN	0	-0.023	-0.028	45.038	0.004	0.004	0.000	0.000	0.000	0.000
308	A	309	GLU	-1	-0.825	-0.892	47.443	-0.100	-0.100	0.000	0.000	0.000	0.000
309	A	310	PRO	0	0.020	0.015	47.175	-0.005	-0.005	0.000	0.000	0.000	0.000
310	A	311	HIS	0	0.075	0.032	45.020	0.007	0.007	0.000	0.000	0.000	0.000
311	A	312	PHE	0	-0.024	-0.008	49.205	0.005	0.005	0.000	0.000	0.000	0.000
312	A	313	GLN	0	-0.042	-0.031	51.818	0.003	0.003	0.000	0.000	0.000	0.000
313	A	314	LYS	1	0.766	0.906	49.430	0.120	0.120	0.000	0.000	0.000	0.000
314	A	315	LEU	0	0.008	0.002	54.050	0.000	0.000	0.000	0.000	0.000	0.000
315	A	316	SER	0	0.006	-0.001	56.584	0.003	0.003	0.000	0.000	0.000	0.000
316	A	317	VAL	0	0.085	0.022	60.257	0.000	0.000	0.000	0.000	0.000	0.000
317	A	318	PHE	0	0.027	0.021	62.783	0.001	0.001	0.000	0.000	0.000	0.000
318	A	319	ALA	0	0.007	0.019	58.304	0.001	0.001	0.000	0.000	0.000	0.000
319	A	320	LYS	1	0.950	0.975	56.815	0.079	0.079	0.000	0.000	0.000	0.000
320	A	321	THR	0	-0.034	-0.017	59.681	0.002	0.002	0.000	0.000	0.000	0.000
321	A	322	LYS	1	0.878	0.934	60.321	0.068	0.068	0.000	0.000	0.000	0.000
322	A	323	TRP	0	0.035	0.017	52.371	0.001	0.001	0.000	0.000	0.000	0.000
323	A	324	ASN	0	-0.015	-0.014	58.702	0.001	0.001	0.000	0.000	0.000	0.000
324	A	325	GLU	-1	-0.843	-0.916	60.423	-0.051	-0.051	0.000	0.000	0.000	0.000
325	A	326	LEU	0	-0.011	-0.006	56.389	0.002	0.002	0.000	0.000	0.000	0.000
326	A	327	ASN	0	-0.002	-0.035	55.381	0.002	0.002	0.000	0.000	0.000	0.000
327	A	328	ASP	-1	-0.852	-0.919	58.579	-0.049	-0.049	0.000	0.000	0.000	0.000
328	A	329	LEU	0	-0.057	-0.018	61.849	0.002	0.002	0.000	0.000	0.000	0.000
329	A	330	VAL	0	-0.003	-0.009	55.875	0.002	0.002	0.000	0.000	0.000	0.000
330	A	331	MET	0	-0.002	0.013	58.740	0.001	0.001	0.000	0.000	0.000	0.000
331	A	332	ASN	0	-0.007	-0.007	59.615	0.002	0.002	0.000	0.000	0.000	0.000
332	A	333	HIS	0	0.006	0.002	60.719	0.003	0.003	0.000	0.000	0.000	0.000
333	A	334	ILE	0	0.005	0.004	55.249	0.002	0.002	0.000	0.000	0.000	0.000
334	A	335	ASN	0	0.013	-0.009	59.334	0.002	0.002	0.000	0.000	0.000	0.000
335	A	336	SER	0	-0.057	-0.013	61.807	0.002	0.002	0.000	0.000	0.000	0.000
336	A	337	VAL	0	-0.014	-0.007	59.203	0.002	0.002	0.000	0.000	0.000	0.000
337	A	338	PHE	0	-0.065	-0.040	54.907	0.002	0.002	0.000	0.000	0.000	0.000
338	A	339	THR	0	0.010	0.013	60.662	0.000	0.000	0.000	0.000	0.000	0.000
339	A	340	SER	0	-0.017	-0.048	63.291	0.001	0.001	0.000	0.000	0.000	0.000
340	A	341	MET	0	-0.042	0.030	58.553	0.001	0.001	0.000	0.000	0.000	0.000
341	A	342	SER	0	-0.054	-0.040	57.650	0.000	0.000	0.000	0.000	0.000	0.000
342	A	343	LEU	0	0.052	0.032	53.091	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	344	THR	0	0.013	0.015	48.989	0.003	0.003	0.000	0.000	0.000	0.000
344	A	345	ILE	0	0.020	-0.006	46.979	-0.004	-0.004	0.000	0.000	0.000	0.000
345	A	346	ASN	0	-0.043	-0.021	43.555	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	347	PRO	0	0.010	0.009	44.944	0.003	0.003	0.000	0.000	0.000	0.000
347	A	348	SER	0	-0.012	-0.003	40.358	0.002	0.002	0.000	0.000	0.000	0.000
348	A	349	ILE	0	0.015	0.020	42.093	0.003	0.003	0.000	0.000	0.000	0.000
349	A	350	SER	0	0.003	0.004	39.450	-0.007	-0.007	0.000	0.000	0.000	0.000
350	A	351	MET	0	0.042	0.011	40.630	0.003	0.003	0.000	0.000	0.000	0.000
351	A	352	THR	0	-0.041	-0.084	38.332	-0.004	-0.004	0.000	0.000	0.000	0.000
352	A	353	SER	0	-0.006	-0.003	41.036	-0.003	-0.003	0.000	0.000	0.000	0.000
353	A	354	PHE	0	0.053	0.020	44.473	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	355	LEU	0	0.001	0.015	39.469	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	356	LEU	0	-0.001	-0.004	40.103	-0.003	-0.003	0.000	0.000	0.000	0.000
356	A	357	ASN	0	0.008	-0.001	43.880	-0.003	-0.003	0.000	0.000	0.000	0.000
357	A	358	GLY	0	-0.001	0.020	47.297	0.001	0.001	0.000	0.000	0.000	0.000
358	A	359	PRO	0	-0.026	-0.016	49.112	0.003	0.003	0.000	0.000	0.000	0.000
359	A	360	ILE	0	0.021	-0.004	51.989	0.001	0.001	0.000	0.000	0.000	0.000
360	A	361	SER	0	-0.018	-0.018	51.954	0.001	0.001	0.000	0.000	0.000	0.000
361	A	362	GLU	-1	-0.828	-0.916	54.019	-0.028	-0.028	0.000	0.000	0.000	0.000
362	A	363	PRO	0	-0.066	-0.017	52.645	0.002	0.002	0.000	0.000	0.000	0.000
363	A	364	ASN	0	0.019	0.021	52.414	0.002	0.002	0.000	0.000	0.000	0.000
364	A	365	VAL	0	0.079	0.032	53.266	-0.003	-0.003	0.000	0.000	0.000	0.000
365	A	366	GLU	-1	-0.821	-0.913	49.296	-0.030	-0.030	0.000	0.000	0.000	0.000
366	A	367	PHE	0	-0.021	-0.010	46.599	-0.003	-0.003	0.000	0.000	0.000	0.000
367	A	368	LEU	0	0.022	0.003	49.121	-0.004	-0.004	0.000	0.000	0.000	0.000
368	A	369	SER	0	0.001	-0.022	50.156	-0.002	-0.002	0.000	0.000	0.000	0.000
369	A	370	GLN	0	-0.009	0.000	42.267	0.002	0.002	0.000	0.000	0.000	0.000
370	A	371	LEU	0	-0.018	-0.009	46.587	-0.004	-0.004	0.000	0.000	0.000	0.000
371	A	372	ILE	0	0.019	0.008	48.141	-0.003	-0.003	0.000	0.000	0.000	0.000
372	A	373	ASN	0	-0.016	-0.012	46.426	-0.002	-0.002	0.000	0.000	0.000	0.000
373	A	374	TYR	0	-0.101	-0.072	41.208	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	375	LEU	0	-0.003	0.001	45.786	-0.004	-0.004	0.000	0.000	0.000	0.000
375	A	376	VAL	0	-0.022	-0.018	48.415	-0.003	-0.003	0.000	0.000	0.000	0.000
376	A	377	SER	0	-0.075	-0.039	43.591	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	378	VAL	0	-0.046	-0.007	44.602	-0.005	-0.005	0.000	0.000	0.000	0.000
378	A	379	GLU	-1	-0.952	-0.974	43.280	-0.113	-0.113	0.000	0.000	0.000	0.000
379	A	380	PHE	0	-0.065	-0.032	45.508	0.003	0.003	0.000	0.000	0.000	0.000
380	A	381	PRO	0	0.010	0.026	49.062	0.000	0.000	0.000	0.000	0.000	0.000
381	A	382	PRO	0	-0.005	0.005	50.958	0.002	0.002	0.000	0.000	0.000	0.000
382	A	383	MET	0	-0.038	-0.037	53.408	0.004	0.004	0.000	0.000	0.000	0.000
383	A	384	GLU	-1	-0.802	-0.887	51.961	-0.060	-0.060	0.000	0.000	0.000	0.000
384	A	385	ILE	0	-0.007	0.001	52.102	0.002	0.002	0.000	0.000	0.000	0.000
385	A	386	ILE	0	-0.035	-0.002	55.725	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	387	HIS	0	-0.030	-0.027	55.161	0.002	0.002	0.000	0.000	0.000	0.000
387	A	388	ASP	-1	-0.916	-0.962	57.912	-0.028	-0.028	0.000	0.000	0.000	0.000
388	A	389	ARG	1	0.880	0.963	59.293	0.028	0.028	0.000	0.000	0.000	0.000
389	A	390	GLU	-1	-0.957	-0.974	63.270	-0.020	-0.020	0.000	0.000	0.000	0.000
390	A	391	GLU	-1	-0.922	-0.958	66.353	-0.022	-0.022	0.000	0.000	0.000	0.000
391	A	392	SER	0	0.017	0.002	64.651	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	393	GLY	0	-0.022	-0.018	63.120	0.000	0.000	0.000	0.000	0.000	0.000
393	A	394	PRO	0	-0.029	-0.027	58.632	0.000	0.000	0.000	0.000	0.000	0.000
394	A	395	LEU	0	0.013	0.016	53.767	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	396	LEU	0	-0.006	-0.004	57.983	0.001	0.001	0.000	0.000	0.000	0.000
396	A	397	ARG	1	0.807	0.879	57.784	0.055	0.055	0.000	0.000	0.000	0.000
397	A	398	ARG	1	0.831	0.891	51.268	0.063	0.063	0.000	0.000	0.000	0.000
398	A	399	ILE	0	-0.006	0.004	52.864	-0.002	-0.002	0.000	0.000	0.000	0.000
399	A	400	ASN	0	0.003	0.013	55.890	-0.003	-0.003	0.000	0.000	0.000	0.000

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