FMO DATABASE

FMODB ID: J2229

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	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	399
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6940524.756641
FMO2-HF: Nuclear repulsion	6775156.19845
FMO2-HF: Total energy	-165368.55819
FMO2-MP2: Total energy	-165841.048284

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.
-26.892	-23.953	11.93	-7.273	-7.595	-0.062

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 : 0.032 / q_NPA : -0.006

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	0.044	0.018	2.761	-4.056	-0.873	0.120	-1.474	-1.829	0.000
4	A	5	ASP	-1	-0.799	-0.879	1.823	-30.967	-31.617	11.811	-5.737	-5.423	-0.062
5	A	6	GLU	-1	-0.802	-0.863	4.229	5.358	5.764	-0.001	-0.062	-0.343	0.000
6	A	7	VAL	0	-0.008	-0.013	5.404	0.527	0.527	0.000	0.000	0.000	0.000
7	A	8	THR	0	0.005	-0.019	7.873	0.626	0.626	0.000	0.000	0.000	0.000
8	A	9	GLU	-1	-0.762	-0.847	7.157	-0.680	-0.680	0.000	0.000	0.000	0.000
9	A	10	LYS	1	0.828	0.904	8.796	-0.431	-0.431	0.000	0.000	0.000	0.000
10	A	11	PHE	0	0.021	0.013	11.086	0.150	0.150	0.000	0.000	0.000	0.000
11	A	12	LYS	1	0.840	0.917	11.479	1.233	1.233	0.000	0.000	0.000	0.000
12	A	13	ARG	1	0.882	0.928	9.898	0.409	0.409	0.000	0.000	0.000	0.000
13	A	14	TYR	0	0.032	0.005	13.756	0.147	0.147	0.000	0.000	0.000	0.000
14	A	15	CYS	0	0.015	0.017	16.900	0.062	0.062	0.000	0.000	0.000	0.000
15	A	16	ASN	0	-0.018	-0.015	16.527	-0.030	-0.030	0.000	0.000	0.000	0.000
16	A	17	GLN	0	-0.024	-0.023	17.529	0.057	0.057	0.000	0.000	0.000	0.000
17	A	18	LEU	0	-0.016	-0.003	20.676	0.035	0.035	0.000	0.000	0.000	0.000
18	A	19	GLU	-1	-0.929	-0.965	22.473	-0.379	-0.379	0.000	0.000	0.000	0.000
19	A	20	LYS	1	0.870	0.940	22.939	0.166	0.166	0.000	0.000	0.000	0.000
20	A	21	TYR	0	-0.013	-0.022	21.904	0.006	0.006	0.000	0.000	0.000	0.000
21	A	22	GLY	0	0.050	0.017	26.519	0.020	0.020	0.000	0.000	0.000	0.000
22	A	23	GLN	0	-0.083	-0.036	27.910	0.016	0.016	0.000	0.000	0.000	0.000
23	A	24	THR	0	-0.003	0.001	29.750	0.004	0.004	0.000	0.000	0.000	0.000
24	A	25	GLU	-1	-0.885	-0.899	27.975	-0.012	-0.012	0.000	0.000	0.000	0.000
25	A	26	ASN	0	0.082	0.034	31.995	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	27	VAL	0	0.036	0.010	32.136	0.001	0.001	0.000	0.000	0.000	0.000
27	A	28	HIS	0	-0.023	-0.016	32.044	0.005	0.005	0.000	0.000	0.000	0.000
28	A	29	SER	0	-0.062	-0.045	29.230	0.020	0.020	0.000	0.000	0.000	0.000
29	A	30	PRO	0	0.037	0.007	28.701	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	31	VAL	0	0.008	0.003	24.356	0.013	0.013	0.000	0.000	0.000	0.000
31	A	32	MET	0	0.051	0.027	24.450	-0.014	-0.014	0.000	0.000	0.000	0.000
32	A	33	ALA	0	0.041	0.031	25.070	-0.015	-0.015	0.000	0.000	0.000	0.000
33	A	34	MET	0	-0.057	-0.017	20.748	0.017	0.017	0.000	0.000	0.000	0.000
34	A	35	LEU	0	-0.013	-0.021	19.565	0.009	0.009	0.000	0.000	0.000	0.000
35	A	36	ARG	1	0.866	0.917	20.560	0.014	0.014	0.000	0.000	0.000	0.000
36	A	37	ARG	1	0.914	0.950	19.878	-0.235	-0.235	0.000	0.000	0.000	0.000
37	A	38	LYS	1	0.852	0.927	16.063	-0.250	-0.250	0.000	0.000	0.000	0.000
38	A	39	GLY	0	0.026	0.006	17.309	-0.020	-0.020	0.000	0.000	0.000	0.000
39	A	40	ARG	1	0.887	0.912	18.004	-0.049	-0.049	0.000	0.000	0.000	0.000
40	A	41	LYN	0	0.022	0.039	16.540	-0.018	-0.018	0.000	0.000	0.000	0.000
41	A	42	GLN	0	-0.081	-0.051	11.798	0.007	0.007	0.000	0.000	0.000	0.000
42	A	43	LEU	0	0.011	0.001	13.787	-0.085	-0.085	0.000	0.000	0.000	0.000
43	A	44	ILE	0	0.073	0.042	16.046	-0.043	-0.043	0.000	0.000	0.000	0.000
44	A	45	GLU	-1	-0.866	-0.923	11.065	0.439	0.439	0.000	0.000	0.000	0.000
45	A	46	ILE	0	-0.092	-0.053	11.405	-0.105	-0.105	0.000	0.000	0.000	0.000
46	A	47	MET	0	-0.048	-0.011	12.700	-0.058	-0.058	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.845	0.922	11.555	-0.335	-0.335	0.000	0.000	0.000	0.000
48	A	49	ARG	1	0.832	0.933	8.147	1.550	1.550	0.000	0.000	0.000	0.000
49	A	50	ASP	-1	-0.867	-0.915	12.332	-0.599	-0.599	0.000	0.000	0.000	0.000
50	A	51	GLY	0	0.024	-0.007	13.494	-0.166	-0.166	0.000	0.000	0.000	0.000
51	A	52	ASP	-1	-0.897	-0.953	15.946	-0.449	-0.449	0.000	0.000	0.000	0.000
52	A	53	CYS	0	-0.027	-0.002	16.621	0.035	0.035	0.000	0.000	0.000	0.000
53	A	54	THR	0	0.124	0.084	17.671	-0.013	-0.013	0.000	0.000	0.000	0.000
54	A	55	SER	0	-0.041	-0.024	18.730	0.004	0.004	0.000	0.000	0.000	0.000
55	A	56	SER	0	-0.032	-0.024	16.318	-0.016	-0.016	0.000	0.000	0.000	0.000
56	A	57	ILE	0	0.052	0.027	18.648	0.035	0.035	0.000	0.000	0.000	0.000
57	A	58	ASN	0	-0.012	-0.016	21.228	0.071	0.071	0.000	0.000	0.000	0.000
58	A	59	LYS	1	0.959	0.990	18.001	0.717	0.717	0.000	0.000	0.000	0.000
59	A	60	LEU	0	0.022	0.001	20.186	0.032	0.032	0.000	0.000	0.000	0.000
60	A	61	TRP	0	0.016	0.017	22.240	0.044	0.044	0.000	0.000	0.000	0.000
61	A	62	ILE	0	-0.007	-0.007	25.523	0.032	0.032	0.000	0.000	0.000	0.000
62	A	63	VAL	0	-0.045	-0.030	21.874	0.025	0.025	0.000	0.000	0.000	0.000
63	A	64	GLY	0	-0.002	0.006	24.884	0.022	0.022	0.000	0.000	0.000	0.000
64	A	65	TYR	0	-0.065	-0.057	25.001	0.025	0.025	0.000	0.000	0.000	0.000
65	A	66	TYR	0	-0.018	0.000	28.952	0.012	0.012	0.000	0.000	0.000	0.000
66	A	67	HIS	0	0.046	0.010	27.736	0.027	0.027	0.000	0.000	0.000	0.000
67	A	68	PRO	0	0.013	0.009	28.491	0.013	0.013	0.000	0.000	0.000	0.000
68	A	69	PHE	0	0.036	0.022	31.526	0.013	0.013	0.000	0.000	0.000	0.000
69	A	70	GLN	0	0.007	0.000	34.035	0.016	0.016	0.000	0.000	0.000	0.000
70	A	71	PHE	0	-0.037	-0.035	30.486	0.002	0.002	0.000	0.000	0.000	0.000
71	A	72	PHE	0	0.012	0.005	35.584	0.009	0.009	0.000	0.000	0.000	0.000
72	A	73	ILE	0	0.005	0.009	37.272	0.007	0.007	0.000	0.000	0.000	0.000
73	A	74	ARG	1	0.804	0.920	37.409	0.129	0.129	0.000	0.000	0.000	0.000
74	A	75	ASP	-1	-0.854	-0.944	39.787	-0.043	-0.043	0.000	0.000	0.000	0.000
75	A	76	LYS	1	0.918	0.961	41.908	0.048	0.048	0.000	0.000	0.000	0.000
76	A	77	GLU	-1	-0.950	-0.967	42.704	-0.030	-0.030	0.000	0.000	0.000	0.000
77	A	78	LYN	0	-0.040	0.014	39.080	0.006	0.006	0.000	0.000	0.000	0.000
78	A	79	ASN	0	-0.032	-0.029	42.888	0.001	0.001	0.000	0.000	0.000	0.000
79	A	80	MET	0	-0.025	-0.011	38.413	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	81	ALA	0	0.075	0.040	43.021	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	82	ILE	0	0.070	0.002	40.830	0.002	0.002	0.000	0.000	0.000	0.000
82	A	83	ALA	0	0.062	0.042	40.095	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	84	VAL	0	0.025	0.027	39.886	0.001	0.001	0.000	0.000	0.000	0.000
84	A	85	LEU	0	0.014	0.011	34.243	0.004	0.004	0.000	0.000	0.000	0.000
85	A	86	LEU	0	-0.025	-0.009	35.791	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	87	THR	0	0.021	0.015	35.815	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	88	MET	0	-0.037	-0.008	31.817	0.007	0.007	0.000	0.000	0.000	0.000
88	A	89	PHE	0	0.013	-0.013	30.468	0.002	0.002	0.000	0.000	0.000	0.000
89	A	90	CYS	0	-0.053	-0.016	31.142	-0.009	-0.009	0.000	0.000	0.000	0.000
90	A	91	GLY	0	0.025	0.013	31.772	0.001	0.001	0.000	0.000	0.000	0.000
91	A	92	GLU	-1	-0.794	-0.848	27.105	-0.023	-0.023	0.000	0.000	0.000	0.000
92	A	93	LEU	0	-0.011	-0.019	26.050	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	94	GLN	0	-0.001	0.006	27.633	-0.012	-0.012	0.000	0.000	0.000	0.000
94	A	95	GLU	-1	-0.865	-0.904	22.741	0.057	0.057	0.000	0.000	0.000	0.000
95	A	96	MET	0	-0.025	-0.018	20.201	0.020	0.020	0.000	0.000	0.000	0.000
96	A	97	LEU	0	-0.034	-0.007	24.416	0.000	0.000	0.000	0.000	0.000	0.000
97	A	98	SER	0	-0.048	-0.035	27.135	0.008	0.008	0.000	0.000	0.000	0.000
98	A	99	LEU	0	-0.088	-0.017	20.365	0.024	0.024	0.000	0.000	0.000	0.000
99	A	100	PRO	0	0.011	0.001	23.041	-0.023	-0.023	0.000	0.000	0.000	0.000
100	A	101	ASP	-1	-0.837	-0.927	19.030	-0.012	-0.012	0.000	0.000	0.000	0.000
101	A	102	ASP	-1	-0.761	-0.893	20.206	-0.162	-0.162	0.000	0.000	0.000	0.000
102	A	103	LYS	1	0.826	0.905	17.504	0.118	0.118	0.000	0.000	0.000	0.000
103	A	104	TYR	0	-0.045	-0.034	18.118	-0.013	-0.013	0.000	0.000	0.000	0.000
104	A	105	PRO	0	0.084	0.044	23.860	0.002	0.002	0.000	0.000	0.000	0.000
105	A	106	ALA	0	0.047	0.026	26.985	0.009	0.009	0.000	0.000	0.000	0.000
106	A	107	LEU	0	0.013	0.007	23.645	0.006	0.006	0.000	0.000	0.000	0.000
107	A	108	TRP	0	0.012	-0.006	21.367	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	109	ASN	0	-0.021	-0.030	27.871	0.021	0.021	0.000	0.000	0.000	0.000
109	A	110	MET	0	-0.013	-0.006	30.709	0.007	0.007	0.000	0.000	0.000	0.000
110	A	111	TYR	0	-0.061	-0.020	25.656	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	112	ILE	0	0.030	0.014	30.037	0.007	0.007	0.000	0.000	0.000	0.000
112	A	113	GLY	0	0.047	0.026	33.010	0.010	0.010	0.000	0.000	0.000	0.000
113	A	114	ASP	-1	-0.800	-0.860	33.032	-0.154	-0.154	0.000	0.000	0.000	0.000
114	A	115	PHE	0	-0.028	-0.023	30.635	0.002	0.002	0.000	0.000	0.000	0.000
115	A	116	HIS	0	0.000	-0.028	35.971	0.014	0.014	0.000	0.000	0.000	0.000
116	A	117	ARG	1	0.848	0.928	36.659	0.128	0.128	0.000	0.000	0.000	0.000
117	A	118	TYR	0	-0.068	-0.047	34.571	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	119	MET	0	-0.034	0.016	39.064	0.004	0.004	0.000	0.000	0.000	0.000
119	A	120	PRO	0	0.027	0.023	42.569	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	121	ASP	-1	-0.827	-0.917	46.176	-0.061	-0.061	0.000	0.000	0.000	0.000
121	A	122	GLU	-1	-0.949	-0.973	48.786	-0.033	-0.033	0.000	0.000	0.000	0.000
122	A	123	GLU	-1	-0.925	-0.942	45.977	-0.021	-0.021	0.000	0.000	0.000	0.000
123	A	124	ILE	0	0.033	0.002	47.053	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	125	GLN	0	-0.024	-0.034	40.725	0.000	0.000	0.000	0.000	0.000	0.000
125	A	126	LYS	1	0.822	0.908	42.413	0.064	0.064	0.000	0.000	0.000	0.000
126	A	127	CYS	0	-0.033	-0.018	43.215	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	128	LEU	0	0.001	-0.011	40.005	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	129	ALA	0	0.008	0.024	39.165	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	130	VAL	0	0.026	0.010	39.261	-0.007	-0.007	0.000	0.000	0.000	0.000
130	A	131	GLY	0	0.042	0.022	40.205	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	132	TYR	0	0.020	0.004	33.622	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	133	TYR	0	-0.007	-0.025	35.265	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	134	SER	0	-0.014	-0.011	36.428	-0.007	-0.007	0.000	0.000	0.000	0.000
134	A	135	ARG	1	0.890	0.947	32.876	0.058	0.058	0.000	0.000	0.000	0.000
135	A	136	ALA	0	-0.011	-0.013	32.292	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	137	ILE	0	-0.008	-0.004	32.889	-0.008	-0.008	0.000	0.000	0.000	0.000
137	A	138	ASP	-1	-0.873	-0.903	35.307	-0.074	-0.074	0.000	0.000	0.000	0.000
138	A	139	LEU	0	-0.101	-0.036	29.865	0.004	0.004	0.000	0.000	0.000	0.000
139	A	140	ASP	-1	-0.769	-0.893	29.216	-0.217	-0.217	0.000	0.000	0.000	0.000
140	A	141	PRO	0	-0.012	-0.003	31.661	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	142	ASN	0	0.002	-0.003	30.279	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	143	GLN	0	-0.054	-0.030	27.982	-0.018	-0.018	0.000	0.000	0.000	0.000
143	A	144	GLY	0	0.058	0.026	32.451	0.016	0.016	0.000	0.000	0.000	0.000
144	A	145	ARG	1	0.785	0.850	30.940	0.197	0.197	0.000	0.000	0.000	0.000
145	A	146	ALA	0	0.022	0.016	34.657	0.009	0.009	0.000	0.000	0.000	0.000
146	A	147	PHE	0	0.048	0.024	36.449	0.012	0.012	0.000	0.000	0.000	0.000
147	A	148	HIS	0	-0.015	-0.007	38.827	0.011	0.011	0.000	0.000	0.000	0.000
148	A	149	VAL	0	-0.009	-0.013	37.551	0.007	0.007	0.000	0.000	0.000	0.000
149	A	150	LEU	0	-0.018	0.003	39.908	0.009	0.009	0.000	0.000	0.000	0.000
150	A	151	ALA	0	-0.029	-0.015	42.153	0.007	0.007	0.000	0.000	0.000	0.000
151	A	152	GLY	0	-0.064	-0.031	43.616	0.004	0.004	0.000	0.000	0.000	0.000
152	A	153	LEU	0	-0.057	-0.035	41.101	0.004	0.004	0.000	0.000	0.000	0.000
153	A	154	ARG	1	0.803	0.886	45.045	0.075	0.075	0.000	0.000	0.000	0.000
154	A	155	ALA	0	0.039	0.016	47.372	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	156	ASP	-1	-0.871	-0.906	49.725	-0.059	-0.059	0.000	0.000	0.000	0.000
156	A	157	LEU	0	-0.047	-0.015	47.879	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	158	ASN	0	0.061	0.017	51.897	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	159	VAL	0	0.033	0.006	52.132	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	160	ALA	0	0.027	0.003	51.862	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	161	GLN	0	0.025	0.007	49.106	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	162	LYS	1	0.984	1.010	47.643	0.081	0.081	0.000	0.000	0.000	0.000
162	A	163	LEU	0	0.004	-0.010	46.921	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	164	ARG	1	0.839	0.918	45.743	0.084	0.084	0.000	0.000	0.000	0.000
164	A	165	LEU	0	-0.005	0.012	42.591	-0.007	-0.007	0.000	0.000	0.000	0.000
165	A	166	MET	0	-0.014	-0.014	42.218	-0.010	-0.010	0.000	0.000	0.000	0.000
166	A	167	ILE	0	-0.012	-0.009	42.203	-0.011	-0.011	0.000	0.000	0.000	0.000
167	A	168	LEU	0	0.036	0.014	40.516	-0.009	-0.009	0.000	0.000	0.000	0.000
168	A	169	GLY	0	0.006	0.005	38.357	-0.009	-0.009	0.000	0.000	0.000	0.000
169	A	170	GLN	0	-0.119	-0.071	37.687	-0.018	-0.018	0.000	0.000	0.000	0.000
170	A	171	LEU	0	0.020	0.013	38.560	-0.010	-0.010	0.000	0.000	0.000	0.000
171	A	172	ALA	0	-0.012	0.030	34.553	-0.008	-0.008	0.000	0.000	0.000	0.000
172	A	173	ASP	-1	-0.839	-0.924	31.021	-0.232	-0.232	0.000	0.000	0.000	0.000
173	A	174	ALA	0	-0.061	-0.020	29.251	-0.023	-0.023	0.000	0.000	0.000	0.000
174	A	175	PRO	0	-0.001	0.026	31.309	0.013	0.013	0.000	0.000	0.000	0.000
175	A	176	TYR	0	-0.099	-0.064	33.841	-0.019	-0.019	0.000	0.000	0.000	0.000
176	A	177	LYS	1	0.917	0.924	31.435	0.270	0.270	0.000	0.000	0.000	0.000
177	A	178	LYS	1	0.887	0.954	36.307	0.194	0.194	0.000	0.000	0.000	0.000
178	A	179	GLY	0	0.062	0.028	38.979	0.002	0.002	0.000	0.000	0.000	0.000
179	A	180	THR	0	-0.040	-0.034	41.651	0.003	0.003	0.000	0.000	0.000	0.000
180	A	181	GLU	-1	-0.769	-0.866	41.228	-0.161	-0.161	0.000	0.000	0.000	0.000
181	A	182	LEU	0	0.019	0.021	44.577	0.007	0.007	0.000	0.000	0.000	0.000
182	A	183	LEU	0	0.027	0.003	46.324	0.006	0.006	0.000	0.000	0.000	0.000
183	A	184	GLU	-1	-0.809	-0.899	47.901	-0.117	-0.117	0.000	0.000	0.000	0.000
184	A	185	TYR	0	0.004	-0.004	48.974	0.006	0.006	0.000	0.000	0.000	0.000
185	A	186	LEU	0	-0.048	-0.025	49.590	0.005	0.005	0.000	0.000	0.000	0.000
186	A	187	LYS	1	0.798	0.890	50.613	0.122	0.122	0.000	0.000	0.000	0.000
187	A	188	PHE	0	-0.049	-0.005	51.212	0.004	0.004	0.000	0.000	0.000	0.000
188	A	189	PRO	0	0.011	0.015	55.986	0.000	0.000	0.000	0.000	0.000	0.000
189	A	190	GLN	0	-0.018	-0.018	55.501	0.003	0.003	0.000	0.000	0.000	0.000
190	A	191	LYS	1	0.813	0.879	59.873	0.062	0.062	0.000	0.000	0.000	0.000
191	A	192	GLU	-1	-0.831	-0.902	62.089	-0.052	-0.052	0.000	0.000	0.000	0.000
192	A	193	SER	0	-0.010	-0.008	62.368	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	194	THR	0	0.073	0.045	61.101	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	195	ASP	-1	-0.799	-0.904	57.816	-0.071	-0.071	0.000	0.000	0.000	0.000
195	A	196	LYS	1	0.788	0.885	57.915	0.074	0.074	0.000	0.000	0.000	0.000
196	A	197	LEU	0	0.034	0.029	59.410	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	198	MET	0	-0.036	0.015	54.334	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	199	VAL	0	-0.004	-0.013	54.267	-0.005	-0.005	0.000	0.000	0.000	0.000
199	A	200	ASP	-1	-0.806	-0.887	55.040	-0.085	-0.085	0.000	0.000	0.000	0.000
200	A	201	PHE	0	-0.006	-0.008	52.450	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	202	VAL	0	-0.003	-0.003	49.813	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	203	ILE	0	-0.009	-0.005	51.391	-0.006	-0.006	0.000	0.000	0.000	0.000
203	A	204	TRP	0	-0.061	-0.034	52.795	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	205	ALA	0	0.000	-0.009	50.670	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	206	LEU	0	-0.034	-0.026	46.197	-0.006	-0.006	0.000	0.000	0.000	0.000
206	A	207	ASN	0	-0.056	-0.004	48.871	-0.008	-0.008	0.000	0.000	0.000	0.000
207	A	208	GLU	-1	-0.793	-0.883	48.338	-0.140	-0.140	0.000	0.000	0.000	0.000
208	A	209	LYS	1	0.788	0.900	50.378	0.129	0.129	0.000	0.000	0.000	0.000
209	A	210	SER	0	-0.006	-0.009	52.365	0.005	0.005	0.000	0.000	0.000	0.000
210	A	211	LYS	1	0.821	0.901	54.659	0.099	0.099	0.000	0.000	0.000	0.000
211	A	212	ARG	1	1.023	1.018	53.455	0.121	0.121	0.000	0.000	0.000	0.000
212	A	213	MET	0	0.058	0.012	58.335	0.000	0.000	0.000	0.000	0.000	0.000
213	A	214	ASP	-1	-0.818	-0.907	60.491	-0.090	-0.090	0.000	0.000	0.000	0.000
214	A	215	TYR	0	0.052	0.039	53.540	0.002	0.002	0.000	0.000	0.000	0.000
215	A	216	GLN	0	0.027	0.020	58.502	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	217	MET	0	0.001	0.001	60.969	0.002	0.002	0.000	0.000	0.000	0.000
217	A	218	THR	0	0.004	-0.003	60.008	0.003	0.003	0.000	0.000	0.000	0.000
218	A	219	GLY	0	0.042	0.014	59.876	0.001	0.001	0.000	0.000	0.000	0.000
219	A	220	ILE	0	-0.023	-0.014	60.543	0.002	0.002	0.000	0.000	0.000	0.000
220	A	221	LYS	1	0.831	0.907	62.239	0.078	0.078	0.000	0.000	0.000	0.000
221	A	222	ILE	0	-0.002	0.000	58.518	0.002	0.002	0.000	0.000	0.000	0.000
222	A	223	VAL	0	0.017	0.009	61.149	0.002	0.002	0.000	0.000	0.000	0.000
223	A	224	ASN	0	-0.063	-0.037	63.113	0.001	0.001	0.000	0.000	0.000	0.000
224	A	225	GLU	-1	-0.784	-0.877	63.963	-0.069	-0.069	0.000	0.000	0.000	0.000
225	A	226	PHE	0	0.026	-0.009	58.081	0.002	0.002	0.000	0.000	0.000	0.000
226	A	227	LYS	1	0.854	0.931	63.873	0.059	0.059	0.000	0.000	0.000	0.000
227	A	228	ALA	0	-0.023	-0.002	66.391	0.002	0.002	0.000	0.000	0.000	0.000
228	A	229	GLU	-1	-0.758	-0.881	65.266	-0.054	-0.054	0.000	0.000	0.000	0.000
229	A	230	ILE	0	-0.063	-0.028	62.411	0.002	0.002	0.000	0.000	0.000	0.000
230	A	231	GLU	-1	-0.859	-0.916	66.430	-0.049	-0.049	0.000	0.000	0.000	0.000
231	A	232	GLN	0	-0.053	-0.023	70.106	0.001	0.001	0.000	0.000	0.000	0.000
232	A	233	LYS	1	0.756	0.865	66.399	0.055	0.055	0.000	0.000	0.000	0.000
233	A	234	LEU	0	-0.024	0.002	69.307	0.000	0.000	0.000	0.000	0.000	0.000
234	A	235	GLU	-1	-0.897	-0.981	64.830	-0.046	-0.046	0.000	0.000	0.000	0.000
235	A	236	PHE	0	-0.053	-0.007	60.312	0.001	0.001	0.000	0.000	0.000	0.000
236	A	237	ASP	-1	-0.733	-0.808	57.610	-0.058	-0.058	0.000	0.000	0.000	0.000
237	A	238	TRP	0	0.073	0.028	59.084	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	239	SER	0	0.003	-0.021	54.868	-0.004	-0.004	0.000	0.000	0.000	0.000
239	A	240	LEU	0	0.018	0.007	51.998	-0.005	-0.005	0.000	0.000	0.000	0.000
240	A	241	ILE	0	0.058	0.023	52.921	-0.005	-0.005	0.000	0.000	0.000	0.000
241	A	242	MET	0	-0.003	0.007	54.100	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	243	SER	0	-0.033	-0.012	49.260	-0.005	-0.005	0.000	0.000	0.000	0.000
243	A	244	THR	0	-0.050	-0.055	49.391	-0.006	-0.006	0.000	0.000	0.000	0.000
244	A	245	CYS	0	-0.040	-0.021	49.762	-0.005	-0.005	0.000	0.000	0.000	0.000
245	A	246	ARG	1	0.817	0.893	45.501	0.091	0.091	0.000	0.000	0.000	0.000
246	A	247	LEU	0	-0.006	-0.004	43.799	-0.007	-0.007	0.000	0.000	0.000	0.000
247	A	248	ALA	0	0.022	0.008	45.648	-0.008	-0.008	0.000	0.000	0.000	0.000
248	A	249	SER	0	-0.032	-0.022	47.436	-0.005	-0.005	0.000	0.000	0.000	0.000
249	A	250	LYS	1	0.900	0.940	41.617	0.124	0.124	0.000	0.000	0.000	0.000
250	A	251	LEU	0	-0.025	-0.019	41.517	-0.009	-0.009	0.000	0.000	0.000	0.000
251	A	252	ALA	0	-0.005	-0.007	43.726	-0.008	-0.008	0.000	0.000	0.000	0.000
252	A	253	MET	0	-0.020	0.002	43.339	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	254	LYS	1	0.794	0.897	35.794	0.199	0.199	0.000	0.000	0.000	0.000
254	A	255	LYS	1	0.875	0.949	40.519	0.166	0.166	0.000	0.000	0.000	0.000
255	A	256	PHE	0	-0.030	-0.014	42.485	-0.005	-0.005	0.000	0.000	0.000	0.000
256	A	257	GLY	0	0.068	0.026	43.986	-0.006	-0.006	0.000	0.000	0.000	0.000
257	A	258	PHE	0	0.096	0.036	45.956	0.004	0.004	0.000	0.000	0.000	0.000
258	A	259	GLN	0	-0.013	-0.007	47.781	0.006	0.006	0.000	0.000	0.000	0.000
259	A	260	GLN	0	-0.042	-0.039	48.245	0.004	0.004	0.000	0.000	0.000	0.000
260	A	261	PHE	0	0.036	0.021	47.582	0.004	0.004	0.000	0.000	0.000	0.000
261	A	262	TYR	0	0.031	0.021	49.663	0.006	0.006	0.000	0.000	0.000	0.000
262	A	263	ASN	0	-0.032	-0.011	52.628	0.002	0.002	0.000	0.000	0.000	0.000
263	A	264	CYS	0	-0.036	-0.014	51.573	0.004	0.004	0.000	0.000	0.000	0.000
264	A	265	PHE	0	0.033	0.023	52.019	0.004	0.004	0.000	0.000	0.000	0.000
265	A	266	ASP	-1	-0.828	-0.888	53.757	-0.077	-0.077	0.000	0.000	0.000	0.000
266	A	267	THR	0	-0.002	0.004	56.675	0.005	0.005	0.000	0.000	0.000	0.000
267	A	268	ILE	0	0.012	-0.006	52.525	0.004	0.004	0.000	0.000	0.000	0.000
268	A	269	SER	0	0.016	0.000	56.369	0.004	0.004	0.000	0.000	0.000	0.000
269	A	270	THR	0	-0.050	-0.034	58.106	0.004	0.004	0.000	0.000	0.000	0.000
270	A	271	LEU	0	-0.020	-0.010	58.381	0.003	0.003	0.000	0.000	0.000	0.000
271	A	272	TYR	0	0.042	0.013	53.323	0.004	0.004	0.000	0.000	0.000	0.000
272	A	273	ILE	0	-0.008	0.006	60.038	0.003	0.003	0.000	0.000	0.000	0.000
273	A	274	THR	0	-0.034	-0.015	62.985	0.003	0.003	0.000	0.000	0.000	0.000
274	A	275	ILE	0	0.000	-0.009	60.321	0.002	0.002	0.000	0.000	0.000	0.000
275	A	276	TYR	0	0.026	-0.004	58.882	0.001	0.001	0.000	0.000	0.000	0.000
276	A	277	SER	0	-0.035	0.005	64.537	0.002	0.002	0.000	0.000	0.000	0.000
277	A	278	ARG	1	0.861	0.908	67.297	0.048	0.048	0.000	0.000	0.000	0.000
278	A	279	THR	0	-0.095	-0.036	67.552	0.002	0.002	0.000	0.000	0.000	0.000
279	A	280	ILE	0	-0.001	0.019	65.340	0.001	0.001	0.000	0.000	0.000	0.000
280	A	281	SER	0	0.005	-0.027	63.806	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	282	SER	0	-0.032	-0.033	60.183	0.002	0.002	0.000	0.000	0.000	0.000
282	A	283	LYS	1	0.894	0.935	57.385	0.036	0.036	0.000	0.000	0.000	0.000
283	A	284	CYS	0	-0.050	-0.016	55.882	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	285	LEU	0	0.025	0.019	55.282	-0.004	-0.004	0.000	0.000	0.000	0.000
285	A	286	LEU	0	0.037	0.011	55.780	-0.004	-0.004	0.000	0.000	0.000	0.000
286	A	287	ALA	0	-0.002	0.013	51.766	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	288	GLU	-1	-0.744	-0.840	49.728	-0.088	-0.088	0.000	0.000	0.000	0.000
288	A	289	ALA	0	0.015	0.008	51.941	-0.004	-0.004	0.000	0.000	0.000	0.000
289	A	290	ILE	0	0.035	0.013	50.374	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	291	SER	0	-0.023	-0.009	47.803	-0.004	-0.004	0.000	0.000	0.000	0.000
291	A	292	TRP	0	-0.006	-0.015	48.393	-0.005	-0.005	0.000	0.000	0.000	0.000
292	A	293	ILE	0	-0.013	0.005	50.334	-0.004	-0.004	0.000	0.000	0.000	0.000
293	A	294	SER	0	0.017	-0.001	46.686	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	295	ASP	-1	-0.757	-0.855	44.620	-0.115	-0.115	0.000	0.000	0.000	0.000
295	A	296	SER	0	-0.063	-0.042	46.403	-0.006	-0.006	0.000	0.000	0.000	0.000
296	A	297	ALA	0	0.005	0.002	48.807	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	298	GLU	-1	-0.851	-0.899	42.187	-0.122	-0.122	0.000	0.000	0.000	0.000
298	A	299	ILE	0	-0.059	-0.032	44.158	-0.006	-0.006	0.000	0.000	0.000	0.000
299	A	300	LEU	0	-0.064	-0.038	45.606	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	301	GLY	0	0.014	0.011	46.212	0.001	0.001	0.000	0.000	0.000	0.000
301	A	302	HIS	0	-0.022	-0.003	40.824	-0.008	-0.008	0.000	0.000	0.000	0.000
302	A	303	LEU	0	-0.019	-0.018	42.049	0.002	0.002	0.000	0.000	0.000	0.000
303	A	304	ASP	-1	-0.736	-0.859	43.610	-0.148	-0.148	0.000	0.000	0.000	0.000
304	A	305	GLU	-1	-0.881	-0.948	42.352	-0.163	-0.163	0.000	0.000	0.000	0.000
305	A	306	GLN	0	-0.068	-0.035	42.992	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	307	LYS	1	0.808	0.904	40.787	0.174	0.174	0.000	0.000	0.000	0.000
307	A	308	ASN	0	-0.022	-0.025	45.062	0.005	0.005	0.000	0.000	0.000	0.000
308	A	309	GLU	-1	-0.815	-0.892	47.431	-0.109	-0.109	0.000	0.000	0.000	0.000
309	A	310	PRO	0	0.008	0.015	47.189	-0.006	-0.006	0.000	0.000	0.000	0.000
310	A	311	HIS	0	0.052	0.012	45.193	0.008	0.008	0.000	0.000	0.000	0.000
311	A	312	PHE	0	-0.009	0.002	49.207	0.005	0.005	0.000	0.000	0.000	0.000
312	A	313	GLN	0	-0.011	-0.023	51.825	0.004	0.004	0.000	0.000	0.000	0.000
313	A	314	LYS	1	0.775	0.904	49.281	0.132	0.132	0.000	0.000	0.000	0.000
314	A	315	LEU	0	0.007	0.001	53.745	0.000	0.000	0.000	0.000	0.000	0.000
315	A	316	SER	0	0.013	0.012	56.584	0.003	0.003	0.000	0.000	0.000	0.000
316	A	317	VAL	0	0.086	0.025	60.253	0.000	0.000	0.000	0.000	0.000	0.000
317	A	318	PHE	0	0.026	0.021	62.781	0.001	0.001	0.000	0.000	0.000	0.000
318	A	319	ALA	0	0.011	0.019	58.320	0.001	0.001	0.000	0.000	0.000	0.000
319	A	320	LYS	1	0.874	0.933	56.635	0.089	0.089	0.000	0.000	0.000	0.000
320	A	321	THR	0	-0.040	-0.025	59.671	0.002	0.002	0.000	0.000	0.000	0.000
321	A	322	LYS	1	0.863	0.930	60.284	0.077	0.077	0.000	0.000	0.000	0.000
322	A	323	TRP	0	0.012	0.008	52.204	0.001	0.001	0.000	0.000	0.000	0.000
323	A	324	ASN	0	0.003	-0.010	58.682	0.001	0.001	0.000	0.000	0.000	0.000
324	A	325	GLU	-1	-0.868	-0.922	60.402	-0.058	-0.058	0.000	0.000	0.000	0.000
325	A	326	LEU	0	-0.016	-0.008	56.712	0.002	0.002	0.000	0.000	0.000	0.000
326	A	327	ASN	0	-0.010	-0.037	55.396	0.001	0.001	0.000	0.000	0.000	0.000
327	A	328	ASP	-1	-0.825	-0.892	58.549	-0.056	-0.056	0.000	0.000	0.000	0.000
328	A	329	LEU	0	-0.044	-0.012	61.917	0.002	0.002	0.000	0.000	0.000	0.000
329	A	330	VAL	0	-0.004	-0.011	55.810	0.002	0.002	0.000	0.000	0.000	0.000
330	A	331	MET	0	0.004	0.015	58.688	0.001	0.001	0.000	0.000	0.000	0.000
331	A	332	ASN	0	-0.007	-0.008	59.576	0.003	0.003	0.000	0.000	0.000	0.000
332	A	333	HIS	0	0.026	0.031	60.643	0.004	0.004	0.000	0.000	0.000	0.000
333	A	334	ILE	0	-0.001	0.002	55.406	0.002	0.002	0.000	0.000	0.000	0.000
334	A	335	ASN	0	0.008	-0.012	59.285	0.002	0.002	0.000	0.000	0.000	0.000
335	A	336	SER	0	-0.028	-0.004	61.759	0.002	0.002	0.000	0.000	0.000	0.000
336	A	337	VAL	0	-0.051	-0.021	59.069	0.002	0.002	0.000	0.000	0.000	0.000
337	A	338	PHE	0	-0.039	-0.023	54.700	0.002	0.002	0.000	0.000	0.000	0.000
338	A	339	THR	0	0.022	0.009	60.607	0.000	0.000	0.000	0.000	0.000	0.000
339	A	340	SER	0	0.004	-0.007	63.193	0.001	0.001	0.000	0.000	0.000	0.000
340	A	341	MET	0	-0.042	-0.003	58.475	0.001	0.001	0.000	0.000	0.000	0.000
341	A	342	SER	0	-0.042	-0.026	57.670	0.000	0.000	0.000	0.000	0.000	0.000
342	A	343	LEU	0	0.040	0.022	53.090	-0.002	-0.002	0.000	0.000	0.000	0.000
343	A	344	THR	0	-0.001	0.004	49.210	0.003	0.003	0.000	0.000	0.000	0.000
344	A	345	ILE	0	0.020	-0.004	47.012	-0.004	-0.004	0.000	0.000	0.000	0.000
345	A	346	ASN	0	-0.045	-0.024	43.394	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	347	PRO	0	0.006	0.009	44.959	0.003	0.003	0.000	0.000	0.000	0.000
347	A	348	SER	0	-0.016	-0.005	40.370	0.002	0.002	0.000	0.000	0.000	0.000
348	A	349	ILE	0	0.001	0.013	42.021	0.003	0.003	0.000	0.000	0.000	0.000
349	A	350	SER	0	0.012	0.010	39.500	-0.008	-0.008	0.000	0.000	0.000	0.000
350	A	351	MET	0	0.042	0.012	40.559	0.004	0.004	0.000	0.000	0.000	0.000
351	A	352	THR	0	-0.007	-0.037	38.348	-0.005	-0.005	0.000	0.000	0.000	0.000
352	A	353	SER	0	0.000	-0.003	40.963	-0.003	-0.003	0.000	0.000	0.000	0.000
353	A	354	PHE	0	0.046	0.019	44.396	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	355	LEU	0	0.009	0.017	39.355	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	356	LEU	0	-0.015	-0.009	40.060	-0.004	-0.004	0.000	0.000	0.000	0.000
356	A	357	ASN	0	-0.013	-0.001	43.809	-0.002	-0.002	0.000	0.000	0.000	0.000
357	A	358	GLY	0	0.022	0.029	47.214	0.001	0.001	0.000	0.000	0.000	0.000
358	A	359	PRO	0	-0.040	-0.019	49.046	0.003	0.003	0.000	0.000	0.000	0.000
359	A	360	ILE	0	0.022	-0.010	51.923	0.001	0.001	0.000	0.000	0.000	0.000
360	A	361	SER	0	-0.028	-0.024	51.233	0.002	0.002	0.000	0.000	0.000	0.000
361	A	362	GLU	-1	-0.819	-0.915	53.944	-0.036	-0.036	0.000	0.000	0.000	0.000
362	A	363	PRO	0	-0.058	-0.018	52.594	0.002	0.002	0.000	0.000	0.000	0.000
363	A	364	ASN	0	0.004	0.020	52.006	0.002	0.002	0.000	0.000	0.000	0.000
364	A	365	VAL	0	0.072	0.029	53.199	-0.003	-0.003	0.000	0.000	0.000	0.000
365	A	366	GLU	-1	-0.810	-0.916	49.216	-0.037	-0.037	0.000	0.000	0.000	0.000
366	A	367	PHE	0	-0.028	-0.015	46.311	-0.003	-0.003	0.000	0.000	0.000	0.000
367	A	368	LEU	0	0.027	0.006	49.060	-0.004	-0.004	0.000	0.000	0.000	0.000
368	A	369	SER	0	0.018	0.002	50.131	-0.002	-0.002	0.000	0.000	0.000	0.000
369	A	370	GLN	0	0.014	0.016	42.691	0.002	0.002	0.000	0.000	0.000	0.000
370	A	371	LEU	0	-0.010	-0.004	46.424	-0.004	-0.004	0.000	0.000	0.000	0.000
371	A	372	ILE	0	0.017	0.005	48.089	-0.003	-0.003	0.000	0.000	0.000	0.000
372	A	373	ASN	0	-0.039	-0.033	46.448	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	374	TYR	0	-0.094	-0.060	40.757	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	375	LEU	0	-0.006	0.000	45.745	-0.004	-0.004	0.000	0.000	0.000	0.000
375	A	376	VAL	0	-0.040	-0.022	48.558	-0.003	-0.003	0.000	0.000	0.000	0.000
376	A	377	SER	0	-0.062	-0.037	43.558	0.000	0.000	0.000	0.000	0.000	0.000
377	A	378	VAL	0	-0.056	-0.013	44.577	-0.005	-0.005	0.000	0.000	0.000	0.000
378	A	379	GLU	-1	-0.940	-0.971	43.239	-0.123	-0.123	0.000	0.000	0.000	0.000
379	A	380	PHE	0	-0.064	-0.030	45.494	0.004	0.004	0.000	0.000	0.000	0.000
380	A	381	PRO	0	0.011	0.026	49.035	0.000	0.000	0.000	0.000	0.000	0.000
381	A	382	PRO	0	-0.002	0.007	50.936	0.002	0.002	0.000	0.000	0.000	0.000
382	A	383	MET	0	-0.039	-0.024	53.382	0.005	0.005	0.000	0.000	0.000	0.000
383	A	384	GLU	-1	-0.803	-0.891	52.103	-0.065	-0.065	0.000	0.000	0.000	0.000
384	A	385	ILE	0	-0.001	0.004	52.366	0.002	0.002	0.000	0.000	0.000	0.000
385	A	386	ILE	0	-0.029	-0.002	55.689	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	387	HIS	0	-0.032	-0.025	54.732	0.002	0.002	0.000	0.000	0.000	0.000
387	A	388	ASP	-1	-0.910	-0.959	57.878	-0.029	-0.029	0.000	0.000	0.000	0.000
388	A	389	ARG	1	0.808	0.900	59.160	0.033	0.033	0.000	0.000	0.000	0.000
389	A	390	GLU	-1	-0.947	-0.966	63.229	-0.022	-0.022	0.000	0.000	0.000	0.000
390	A	391	GLU	-1	-0.919	-0.959	66.271	-0.025	-0.025	0.000	0.000	0.000	0.000
391	A	392	SER	0	0.019	0.007	64.583	-0.002	-0.002	0.000	0.000	0.000	0.000
392	A	393	GLY	0	-0.016	-0.006	63.079	0.000	0.000	0.000	0.000	0.000	0.000
393	A	394	PRO	0	-0.035	-0.010	58.224	0.000	0.000	0.000	0.000	0.000	0.000
394	A	395	LEU	0	0.016	0.018	53.749	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	396	LEU	0	-0.008	-0.012	58.024	0.001	0.001	0.000	0.000	0.000	0.000
396	A	397	ARG	1	0.804	0.858	57.188	0.062	0.062	0.000	0.000	0.000	0.000
397	A	398	ARG	1	0.835	0.899	51.094	0.069	0.069	0.000	0.000	0.000	0.000
398	A	399	ILE	0	-0.008	-0.002	52.782	-0.002	-0.002	0.000	0.000	0.000	0.000
399	A	400	ASN	0	0.003	0.015	55.878	-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)