FMO DATABASE

FMODB ID: VK5K1

Calculation Name: 4R27-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4R27

Chain ID: A

ChEMBL ID:

UniProt ID: L0ELG0

Base Structure: X-ray

Registration Date: 2023-09-26

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

Total energy (hartree)

FMO2-HF: Electronic energy	-7573064.723022
FMO2-HF: Nuclear repulsion	7413394.921343
FMO2-HF: Total energy	-159669.801679
FMO2-MP2: Total energy	-160141.60803

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:17:ASN)

Summations of interaction energy for fragment #1(A:17:ASN)

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.
-28.873	-25.277	12.187	-6.95	-8.833	-0.003

Interaction energy analysis for fragmet #1(A:17:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.016 / q_NPA : -0.023

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	19	PHE	0	0.032	0.010	2.046	-14.382	-10.380	4.979	-3.906	-5.075	0.034
4	A	20	PRO	0	0.006	0.016	3.608	-2.700	-2.081	0.053	-0.171	-0.501	0.000
5	A	21	GLN	0	-0.010	-0.029	6.306	0.052	0.052	0.000	0.000	0.000	0.000
6	A	22	ASP	-1	-0.911	-0.954	7.782	-0.456	-0.456	0.000	0.000	0.000	0.000
7	A	23	PHE	0	-0.051	-0.008	7.342	0.271	0.271	0.000	0.000	0.000	0.000
8	A	24	LEU	0	-0.047	-0.023	9.335	-0.236	-0.236	0.000	0.000	0.000	0.000
9	A	25	TRP	0	0.062	0.035	5.700	0.070	0.070	0.000	0.000	0.000	0.000
10	A	26	GLY	0	0.021	-0.005	11.512	-0.136	-0.136	0.000	0.000	0.000	0.000
11	A	27	VAL	0	-0.032	-0.003	15.229	0.050	0.050	0.000	0.000	0.000	0.000
12	A	28	ALA	0	0.038	0.006	18.267	-0.023	-0.023	0.000	0.000	0.000	0.000
13	A	29	THR	0	-0.057	-0.040	21.398	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	30	ALA	0	0.074	0.040	25.117	0.003	0.003	0.000	0.000	0.000	0.000
15	A	31	GLY	0	0.025	-0.009	28.306	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	32	HIS	0	-0.052	-0.043	31.182	-0.009	-0.009	0.000	0.000	0.000	0.000
17	A	33	GLN	0	-0.014	-0.013	29.519	0.001	0.001	0.000	0.000	0.000	0.000
18	A	34	VAL	0	0.011	-0.002	27.580	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	35	GLU	-1	-0.833	-0.876	31.008	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	36	GLY	0	0.067	0.053	33.230	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	37	ASN	0	-0.048	-0.041	36.640	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	38	ASN	0	-0.011	-0.006	36.185	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	39	VAL	0	0.016	-0.001	39.040	0.004	0.004	0.000	0.000	0.000	0.000
24	A	40	ASN	0	-0.105	-0.046	42.041	0.001	0.001	0.000	0.000	0.000	0.000
25	A	41	SER	0	-0.006	-0.008	39.059	0.003	0.003	0.000	0.000	0.000	0.000
26	A	42	ASP	-1	-0.768	-0.891	39.587	0.048	0.048	0.000	0.000	0.000	0.000
27	A	43	VAL	0	-0.005	0.002	36.974	0.000	0.000	0.000	0.000	0.000	0.000
28	A	44	TRP	0	0.062	0.043	40.249	0.000	0.000	0.000	0.000	0.000	0.000
29	A	45	PHE	0	-0.015	-0.007	42.011	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	46	LEU	0	-0.015	-0.023	41.456	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	47	GLU	-1	-0.724	-0.814	39.193	0.042	0.042	0.000	0.000	0.000	0.000
32	A	48	HIS	0	-0.056	-0.029	43.635	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	49	LEU	0	-0.112	-0.036	47.185	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	50	PRO	0	-0.025	-0.036	49.035	0.001	0.001	0.000	0.000	0.000	0.000
35	A	51	GLY	0	-0.030	-0.019	50.518	0.001	0.001	0.000	0.000	0.000	0.000
36	A	52	THR	0	-0.046	-0.014	44.903	0.005	0.005	0.000	0.000	0.000	0.000
37	A	53	ILE	0	0.026	0.004	41.309	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	54	PHE	0	-0.043	-0.026	37.822	0.005	0.005	0.000	0.000	0.000	0.000
39	A	55	ALA	0	-0.003	0.009	40.328	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	56	GLU	-1	-0.877	-0.947	38.817	0.043	0.043	0.000	0.000	0.000	0.000
41	A	57	PRO	0	-0.005	-0.011	40.658	0.002	0.002	0.000	0.000	0.000	0.000
42	A	58	SER	0	-0.018	-0.016	37.141	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	59	GLY	0	0.022	0.017	38.195	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	60	ASP	-1	-0.857	-0.944	38.236	0.005	0.005	0.000	0.000	0.000	0.000
45	A	61	ALA	0	0.011	0.020	33.513	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	62	VAL	0	-0.021	-0.008	29.431	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	63	ASP	-1	-0.744	-0.853	32.701	-0.027	-0.027	0.000	0.000	0.000	0.000
48	A	64	HIS	0	0.008	-0.008	26.354	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	65	TYR	0	-0.051	-0.022	31.233	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	66	HIS	0	-0.062	-0.063	33.783	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	67	ARG	1	0.832	0.923	31.209	0.020	0.020	0.000	0.000	0.000	0.000
52	A	68	TYR	0	0.033	0.027	28.196	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	69	ARG	1	0.789	0.863	27.065	0.110	0.110	0.000	0.000	0.000	0.000
54	A	70	GLU	-1	-0.870	-0.942	26.636	-0.096	-0.096	0.000	0.000	0.000	0.000
55	A	71	ASP	-1	-0.773	-0.832	25.584	-0.044	-0.044	0.000	0.000	0.000	0.000
56	A	72	ILE	0	0.019	-0.013	22.280	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	73	ALA	0	0.015	0.020	21.656	-0.024	-0.024	0.000	0.000	0.000	0.000
58	A	74	LEU	0	-0.057	-0.030	21.742	-0.026	-0.026	0.000	0.000	0.000	0.000
59	A	75	ILE	0	-0.018	-0.015	18.214	-0.020	-0.020	0.000	0.000	0.000	0.000
60	A	76	ALA	0	0.045	0.015	17.332	-0.026	-0.026	0.000	0.000	0.000	0.000
61	A	77	GLY	0	-0.028	0.001	16.948	-0.065	-0.065	0.000	0.000	0.000	0.000
62	A	78	LEU	0	-0.099	-0.064	16.680	-0.043	-0.043	0.000	0.000	0.000	0.000
63	A	79	GLY	0	-0.054	-0.026	13.040	-0.033	-0.033	0.000	0.000	0.000	0.000
64	A	80	PHE	0	-0.019	0.010	12.141	-0.075	-0.075	0.000	0.000	0.000	0.000
65	A	81	THR	0	0.039	0.009	10.588	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	82	SER	0	-0.059	-0.029	13.626	0.034	0.034	0.000	0.000	0.000	0.000
67	A	83	TYR	0	0.021	0.005	16.152	0.011	0.011	0.000	0.000	0.000	0.000
68	A	84	ARG	1	0.818	0.894	19.485	-0.161	-0.161	0.000	0.000	0.000	0.000
69	A	85	PHE	0	0.004	0.007	21.473	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	86	SER	0	0.026	-0.010	25.250	0.005	0.005	0.000	0.000	0.000	0.000
71	A	87	VAL	0	-0.057	-0.006	28.552	-0.012	-0.012	0.000	0.000	0.000	0.000
72	A	88	GLU	-1	-0.775	-0.871	31.358	0.048	0.048	0.000	0.000	0.000	0.000
73	A	89	TRP	0	0.052	0.007	34.526	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	90	ALA	0	0.010	0.001	37.220	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	91	ARG	1	0.791	0.865	35.414	-0.011	-0.011	0.000	0.000	0.000	0.000
76	A	92	ILE	0	-0.031	-0.001	35.509	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	93	GLU	-1	-0.751	-0.860	39.036	0.009	0.009	0.000	0.000	0.000	0.000
78	A	94	PRO	0	-0.020	-0.005	42.132	0.003	0.003	0.000	0.000	0.000	0.000
79	A	95	GLU	-1	-0.841	-0.928	44.109	0.014	0.014	0.000	0.000	0.000	0.000
80	A	96	GLU	-1	-0.808	-0.864	46.078	0.014	0.014	0.000	0.000	0.000	0.000
81	A	97	GLY	0	-0.003	-0.003	45.906	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	98	HIS	0	-0.123	-0.059	46.685	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	99	PHE	0	0.002	-0.009	39.794	0.000	0.000	0.000	0.000	0.000	0.000
84	A	100	SER	0	0.008	0.006	41.291	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	101	VAL	0	0.063	0.014	40.342	0.000	0.000	0.000	0.000	0.000	0.000
86	A	102	ALA	0	-0.007	0.001	39.646	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	103	ALA	0	0.001	0.006	37.995	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	104	LEU	0	0.027	0.013	35.819	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	105	ASP	-1	-0.788	-0.891	34.829	-0.055	-0.055	0.000	0.000	0.000	0.000
90	A	106	HIS	1	0.795	0.928	32.774	0.017	0.017	0.000	0.000	0.000	0.000
91	A	107	TYR	0	-0.005	-0.046	30.540	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	108	LYS	1	0.929	0.983	30.232	0.061	0.061	0.000	0.000	0.000	0.000
93	A	109	ARG	1	0.880	0.924	30.245	0.046	0.046	0.000	0.000	0.000	0.000
94	A	110	VAL	0	-0.019	0.009	26.795	-0.011	-0.011	0.000	0.000	0.000	0.000
95	A	111	LEU	0	0.027	0.010	25.312	-0.010	-0.010	0.000	0.000	0.000	0.000
96	A	112	GLU	-1	-0.946	-0.991	25.518	-0.105	-0.105	0.000	0.000	0.000	0.000
97	A	113	ALA	0	0.018	0.014	26.442	-0.017	-0.017	0.000	0.000	0.000	0.000
98	A	114	CYS	0	-0.033	-0.006	21.833	-0.012	-0.012	0.000	0.000	0.000	0.000
99	A	115	ARG	1	0.986	0.998	21.596	0.115	0.115	0.000	0.000	0.000	0.000
100	A	116	GLU	-1	-0.880	-0.892	22.407	-0.175	-0.175	0.000	0.000	0.000	0.000
101	A	117	HIS	0	-0.067	-0.048	20.854	-0.019	-0.019	0.000	0.000	0.000	0.000
102	A	118	GLY	0	-0.013	0.007	18.088	-0.033	-0.033	0.000	0.000	0.000	0.000
103	A	119	LEU	0	-0.034	-0.006	16.789	-0.014	-0.014	0.000	0.000	0.000	0.000
104	A	120	THR	0	-0.006	-0.010	16.096	0.016	0.016	0.000	0.000	0.000	0.000
105	A	121	PRO	0	-0.004	-0.001	18.331	0.033	0.033	0.000	0.000	0.000	0.000
106	A	122	VAL	0	-0.027	-0.017	18.175	0.006	0.006	0.000	0.000	0.000	0.000
107	A	123	VAL	0	0.047	0.032	21.359	0.005	0.005	0.000	0.000	0.000	0.000
108	A	124	THR	0	-0.041	-0.018	24.856	0.017	0.017	0.000	0.000	0.000	0.000
109	A	125	PHE	0	-0.017	-0.041	26.878	-0.011	-0.011	0.000	0.000	0.000	0.000
110	A	126	HIS	0	0.033	0.018	30.085	-0.013	-0.013	0.000	0.000	0.000	0.000
111	A	127	HIS	0	0.045	0.000	26.495	0.001	0.001	0.000	0.000	0.000	0.000
112	A	128	PHE	0	0.001	0.019	30.284	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	129	ALA	0	-0.018	-0.005	33.922	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	130	SER	0	-0.008	-0.026	36.159	0.000	0.000	0.000	0.000	0.000	0.000
115	A	131	PRO	0	0.000	0.008	38.880	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	132	LEU	0	0.014	0.017	41.826	0.003	0.003	0.000	0.000	0.000	0.000
117	A	133	TRP	0	-0.047	-0.035	43.041	0.003	0.003	0.000	0.000	0.000	0.000
118	A	134	LEU	0	0.014	0.016	40.635	0.000	0.000	0.000	0.000	0.000	0.000
119	A	135	LEU	0	0.001	-0.017	42.435	0.002	0.002	0.000	0.000	0.000	0.000
120	A	136	ARG	1	0.862	0.940	45.981	-0.021	-0.021	0.000	0.000	0.000	0.000
121	A	137	SER	0	-0.070	-0.030	46.985	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	138	GLY	0	0.046	0.023	47.234	0.001	0.001	0.000	0.000	0.000	0.000
123	A	139	GLY	0	0.002	0.016	43.484	0.004	0.004	0.000	0.000	0.000	0.000
124	A	140	TRP	0	-0.030	-0.030	35.878	0.001	0.001	0.000	0.000	0.000	0.000
125	A	141	GLU	-1	-0.715	-0.812	40.781	0.065	0.065	0.000	0.000	0.000	0.000
126	A	142	GLY	0	-0.003	0.020	43.597	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	143	GLU	-1	-0.948	-1.001	43.954	0.032	0.032	0.000	0.000	0.000	0.000
128	A	144	ARG	1	0.881	0.927	44.943	-0.021	-0.021	0.000	0.000	0.000	0.000
129	A	145	THR	0	-0.057	-0.031	39.637	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	146	PRO	0	0.005	0.009	38.958	0.000	0.000	0.000	0.000	0.000	0.000
131	A	147	GLU	-1	-0.804	-0.920	39.162	0.029	0.029	0.000	0.000	0.000	0.000
132	A	148	LEU	0	-0.070	-0.024	41.238	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	149	PHE	0	0.021	0.011	32.339	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	150	ALA	0	0.069	0.049	36.449	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	151	ARG	1	0.786	0.868	37.446	-0.017	-0.017	0.000	0.000	0.000	0.000
136	A	152	TYR	0	-0.074	-0.057	33.614	-0.010	-0.010	0.000	0.000	0.000	0.000
137	A	153	CYS	0	-0.024	-0.019	33.351	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	154	GLY	0	0.046	0.019	34.472	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	155	ARG	1	0.851	0.940	36.649	0.000	0.000	0.000	0.000	0.000	0.000
140	A	156	VAL	0	0.022	0.008	32.175	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	157	MET	0	-0.022	0.012	29.287	-0.007	-0.007	0.000	0.000	0.000	0.000
142	A	158	ALA	0	-0.042	-0.015	33.363	-0.009	-0.009	0.000	0.000	0.000	0.000
143	A	159	HIS	0	-0.051	-0.017	35.283	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	160	LEU	0	-0.056	-0.050	30.085	-0.008	-0.008	0.000	0.000	0.000	0.000
145	A	161	GLY	0	0.091	0.041	29.819	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	162	ASP	-1	-0.968	-0.981	28.428	-0.073	-0.073	0.000	0.000	0.000	0.000
147	A	163	LEU	0	-0.108	-0.057	26.469	-0.014	-0.014	0.000	0.000	0.000	0.000
148	A	164	ILE	0	-0.023	-0.002	24.482	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	165	GLY	0	0.016	0.009	20.659	-0.011	-0.011	0.000	0.000	0.000	0.000
150	A	166	VAL	0	-0.042	-0.029	18.200	0.006	0.006	0.000	0.000	0.000	0.000
151	A	167	ALA	0	-0.006	0.007	21.662	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	168	CYS	0	-0.008	-0.002	22.744	0.026	0.026	0.000	0.000	0.000	0.000
153	A	169	THR	0	0.009	-0.005	25.288	-0.010	-0.010	0.000	0.000	0.000	0.000
154	A	170	LEU	0	-0.008	-0.016	28.718	-0.008	-0.008	0.000	0.000	0.000	0.000
155	A	171	ASN	0	0.018	0.023	26.273	0.023	0.023	0.000	0.000	0.000	0.000
156	A	172	GLU	-1	-0.826	-0.911	26.083	0.175	0.175	0.000	0.000	0.000	0.000
157	A	173	PRO	0	-0.010	-0.008	28.765	-0.011	-0.011	0.000	0.000	0.000	0.000
158	A	174	ASN	0	0.044	-0.002	27.843	-0.013	-0.013	0.000	0.000	0.000	0.000
159	A	175	LEU	0	0.055	0.034	30.072	0.000	0.000	0.000	0.000	0.000	0.000
160	A	176	PRO	0	-0.036	-0.014	31.986	0.001	0.001	0.000	0.000	0.000	0.000
161	A	177	TRP	0	0.022	0.017	34.366	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	178	LEU	0	-0.004	0.005	29.634	0.000	0.000	0.000	0.000	0.000	0.000
163	A	179	LEU	0	-0.011	0.002	33.578	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	180	GLU	-1	-0.865	-0.864	35.958	0.092	0.092	0.000	0.000	0.000	0.000
165	A	181	SER	0	-0.047	0.003	35.443	0.001	0.001	0.000	0.000	0.000	0.000
166	A	182	PHE	0	-0.054	-0.023	32.200	0.002	0.002	0.000	0.000	0.000	0.000
167	A	183	GLY	0	0.063	-0.029	38.401	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	184	ILE	0	-0.142	-0.068	37.179	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	185	GLY	0	0.006	-0.015	40.231	-0.006	-0.006	0.000	0.000	0.000	0.000
170	A	186	GLY	0	0.035	0.029	41.782	0.001	0.001	0.000	0.000	0.000	0.000
171	A	187	GLU	-1	-0.861	-0.918	42.750	0.066	0.066	0.000	0.000	0.000	0.000
172	A	188	ALA	0	-0.008	0.007	46.027	0.000	0.000	0.000	0.000	0.000	0.000
173	A	189	PRO	0	0.096	0.039	46.878	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	190	GLU	-1	-0.895	-0.966	49.019	0.051	0.051	0.000	0.000	0.000	0.000
175	A	191	ASN	0	-0.084	-0.055	50.648	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	192	ARG	1	0.807	0.882	44.365	-0.058	-0.058	0.000	0.000	0.000	0.000
177	A	193	GLY	0	-0.004	-0.023	49.752	0.000	0.000	0.000	0.000	0.000	0.000
178	A	194	LYS	1	0.824	0.920	48.905	-0.061	-0.061	0.000	0.000	0.000	0.000
179	A	195	VAL	0	0.003	0.016	46.867	0.000	0.000	0.000	0.000	0.000	0.000
180	A	196	PRO	0	0.040	0.002	50.104	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	197	MET	0	-0.028	0.018	42.871	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	198	TRP	0	0.063	0.014	42.337	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	199	ALA	0	0.027	0.031	49.078	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	200	ALA	0	-0.032	-0.026	51.214	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	201	ALA	0	0.011	0.004	48.137	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	202	ALA	0	0.044	0.016	50.070	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	203	GLN	0	-0.016	0.003	52.267	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	204	ARG	1	0.907	0.957	51.597	-0.028	-0.028	0.000	0.000	0.000	0.000
189	A	205	LEU	0	-0.006	-0.005	48.052	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	206	GLY	0	-0.077	-0.016	52.483	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	207	VAL	0	-0.045	-0.021	50.912	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	208	ASP	-1	-0.782	-0.877	54.300	0.037	0.037	0.000	0.000	0.000	0.000
193	A	209	ALA	0	0.045	0.003	51.352	0.001	0.001	0.000	0.000	0.000	0.000
194	A	210	SER	0	-0.076	-0.045	49.983	0.003	0.003	0.000	0.000	0.000	0.000
195	A	211	THR	0	-0.033	-0.033	49.149	0.002	0.002	0.000	0.000	0.000	0.000
196	A	212	VAL	0	-0.055	-0.018	46.050	0.000	0.000	0.000	0.000	0.000	0.000
197	A	213	ALA	0	0.036	0.018	42.903	0.003	0.003	0.000	0.000	0.000	0.000
198	A	214	PRO	0	0.030	0.019	39.976	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	215	PHE	0	0.023	0.013	32.013	0.002	0.002	0.000	0.000	0.000	0.000
200	A	216	GLN	0	0.057	0.017	34.664	0.002	0.002	0.000	0.000	0.000	0.000
201	A	217	PHE	0	-0.009	-0.016	36.038	0.004	0.004	0.000	0.000	0.000	0.000
202	A	218	CYS	0	-0.096	-0.020	38.767	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	219	SER	0	0.018	-0.023	38.188	0.003	0.003	0.000	0.000	0.000	0.000
204	A	220	THR	0	-0.002	0.003	39.459	0.000	0.000	0.000	0.000	0.000	0.000
205	A	221	GLU	-1	-0.752	-0.863	40.663	0.087	0.087	0.000	0.000	0.000	0.000
206	A	222	ALA	0	0.000	0.002	41.624	0.000	0.000	0.000	0.000	0.000	0.000
207	A	223	GLY	0	0.084	0.030	40.215	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	224	PHE	0	0.002	0.009	34.074	0.001	0.001	0.000	0.000	0.000	0.000
209	A	225	ASN	0	-0.057	-0.049	37.250	0.002	0.002	0.000	0.000	0.000	0.000
210	A	226	VAL	0	-0.047	-0.012	38.993	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	227	LYS	1	0.830	0.931	34.394	-0.096	-0.096	0.000	0.000	0.000	0.000
212	A	228	LEU	0	0.025	0.015	33.350	0.000	0.000	0.000	0.000	0.000	0.000
213	A	229	ALA	0	0.025	0.018	34.843	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	230	ALA	0	0.009	0.021	35.809	-0.005	-0.005	0.000	0.000	0.000	0.000
215	A	231	HIS	0	-0.012	-0.001	27.955	-0.014	-0.014	0.000	0.000	0.000	0.000
216	A	232	LYS	1	0.822	0.903	29.767	-0.102	-0.102	0.000	0.000	0.000	0.000
217	A	233	ALA	0	0.006	-0.003	34.000	-0.006	-0.006	0.000	0.000	0.000	0.000
218	A	234	ALA	0	-0.021	-0.018	32.672	-0.007	-0.007	0.000	0.000	0.000	0.000
219	A	235	THR	0	0.002	-0.017	28.882	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	236	GLU	-1	-0.963	-0.969	31.209	0.011	0.011	0.000	0.000	0.000	0.000
221	A	237	ALA	0	0.001	-0.003	34.019	-0.008	-0.008	0.000	0.000	0.000	0.000
222	A	238	ILE	0	-0.015	-0.011	28.433	-0.009	-0.009	0.000	0.000	0.000	0.000
223	A	239	LYS	1	0.821	0.887	25.612	-0.035	-0.035	0.000	0.000	0.000	0.000
224	A	240	ALA	0	-0.051	-0.017	31.306	-0.008	-0.008	0.000	0.000	0.000	0.000
225	A	241	HIS	0	-0.099	-0.042	32.527	-0.008	-0.008	0.000	0.000	0.000	0.000
226	A	242	ARG	1	0.822	0.889	24.344	0.056	0.056	0.000	0.000	0.000	0.000
227	A	243	PRO	0	0.043	0.031	28.584	0.008	0.008	0.000	0.000	0.000	0.000
228	A	244	ASP	-1	-0.887	-0.931	25.039	-0.058	-0.058	0.000	0.000	0.000	0.000
229	A	245	LEU	0	-0.019	0.011	23.299	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	246	ARG	1	0.945	0.977	15.834	-0.093	-0.093	0.000	0.000	0.000	0.000
231	A	247	VAL	0	-0.005	-0.027	22.811	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	248	GLY	0	0.062	0.037	23.615	0.009	0.009	0.000	0.000	0.000	0.000
233	A	249	TRP	0	-0.073	-0.026	24.613	-0.024	-0.024	0.000	0.000	0.000	0.000
234	A	250	THR	0	-0.008	-0.023	22.818	0.016	0.016	0.000	0.000	0.000	0.000
235	A	251	LEU	0	-0.021	-0.014	23.836	-0.023	-0.023	0.000	0.000	0.000	0.000
236	A	252	ALA	0	0.039	0.029	24.276	0.024	0.024	0.000	0.000	0.000	0.000
237	A	253	ASN	0	-0.025	-0.009	23.704	-0.032	-0.032	0.000	0.000	0.000	0.000
238	A	254	SER	0	0.006	-0.012	23.772	0.041	0.041	0.000	0.000	0.000	0.000
239	A	255	ASP	-1	-0.798	-0.906	23.218	0.345	0.345	0.000	0.000	0.000	0.000
240	A	256	ILE	0	-0.015	-0.003	25.199	-0.014	-0.014	0.000	0.000	0.000	0.000
241	A	257	GLN	0	-0.047	-0.025	25.682	-0.010	-0.010	0.000	0.000	0.000	0.000
242	A	258	SER	0	0.033	0.007	30.483	-0.008	-0.008	0.000	0.000	0.000	0.000
243	A	259	VAL	0	-0.037	-0.003	33.772	0.008	0.008	0.000	0.000	0.000	0.000
244	A	260	PRO	0	-0.016	-0.024	36.507	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	261	GLY	0	-0.028	-0.015	39.767	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	262	GLY	0	0.028	0.021	38.314	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	263	GLU	-1	-0.873	-0.940	36.511	0.146	0.146	0.000	0.000	0.000	0.000
248	A	264	GLU	-1	-0.900	-0.961	36.771	0.121	0.121	0.000	0.000	0.000	0.000
249	A	265	ILE	0	-0.008	-0.001	37.844	0.000	0.000	0.000	0.000	0.000	0.000
250	A	266	ALA	0	0.034	0.017	33.292	0.003	0.003	0.000	0.000	0.000	0.000
251	A	267	ALA	0	-0.066	-0.027	33.643	0.009	0.009	0.000	0.000	0.000	0.000
252	A	268	GLN	0	-0.057	-0.044	34.625	0.002	0.002	0.000	0.000	0.000	0.000
253	A	269	VAL	0	0.036	0.017	32.423	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	270	ARG	1	0.851	0.912	27.899	-0.198	-0.198	0.000	0.000	0.000	0.000
255	A	271	ARG	1	0.795	0.881	30.839	-0.140	-0.140	0.000	0.000	0.000	0.000
256	A	272	ASP	-1	-0.850	-0.915	33.193	0.116	0.116	0.000	0.000	0.000	0.000
257	A	273	VAL	0	-0.009	0.000	29.798	-0.006	-0.006	0.000	0.000	0.000	0.000
258	A	274	ASN	0	-0.046	-0.031	26.023	-0.013	-0.013	0.000	0.000	0.000	0.000
259	A	275	GLU	-1	-0.817	-0.897	28.325	0.190	0.190	0.000	0.000	0.000	0.000
260	A	276	ARG	1	0.815	0.887	29.584	-0.105	-0.105	0.000	0.000	0.000	0.000
261	A	277	PHE	0	0.011	-0.002	29.059	-0.010	-0.010	0.000	0.000	0.000	0.000
262	A	278	LEU	0	-0.016	0.018	23.614	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	279	GLU	-1	-0.821	-0.900	27.231	0.132	0.132	0.000	0.000	0.000	0.000
264	A	280	ALA	0	-0.042	-0.019	29.887	-0.009	-0.009	0.000	0.000	0.000	0.000
265	A	281	SER	0	0.005	-0.016	25.555	-0.007	-0.007	0.000	0.000	0.000	0.000
266	A	282	ARG	1	0.756	0.879	26.389	-0.151	-0.151	0.000	0.000	0.000	0.000
267	A	283	GLY	0	-0.058	-0.019	26.916	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	284	ASP	-1	-0.832	-0.886	25.096	0.100	0.100	0.000	0.000	0.000	0.000
269	A	285	ASP	-1	-0.785	-0.883	21.844	0.060	0.060	0.000	0.000	0.000	0.000
270	A	286	PHE	0	-0.087	-0.044	18.680	0.020	0.020	0.000	0.000	0.000	0.000
271	A	287	VAL	0	0.031	0.019	19.979	-0.030	-0.030	0.000	0.000	0.000	0.000
272	A	288	GLY	0	-0.001	-0.001	19.404	0.048	0.048	0.000	0.000	0.000	0.000
273	A	289	ILE	0	-0.029	-0.031	18.459	-0.026	-0.026	0.000	0.000	0.000	0.000
274	A	290	GLN	0	0.033	0.031	19.323	0.028	0.028	0.000	0.000	0.000	0.000
275	A	291	THR	0	0.009	0.004	20.033	-0.006	-0.006	0.000	0.000	0.000	0.000
276	A	292	TYR	0	0.003	-0.009	20.867	0.033	0.033	0.000	0.000	0.000	0.000
277	A	293	GLY	0	0.042	0.026	22.728	0.019	0.019	0.000	0.000	0.000	0.000
278	A	294	ARG	1	0.784	0.853	24.472	-0.248	-0.248	0.000	0.000	0.000	0.000
279	A	295	THR	0	-0.019	0.022	26.580	-0.011	-0.011	0.000	0.000	0.000	0.000
280	A	296	VAL	0	0.008	0.011	30.021	0.003	0.003	0.000	0.000	0.000	0.000
281	A	297	TYR	0	0.019	-0.006	32.460	-0.008	-0.008	0.000	0.000	0.000	0.000
282	A	298	GLY	0	0.025	-0.001	35.979	0.005	0.005	0.000	0.000	0.000	0.000
283	A	299	PRO	0	-0.036	-0.022	39.064	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	300	ASP	-1	-0.962	-0.975	42.366	0.093	0.093	0.000	0.000	0.000	0.000
285	A	301	GLY	0	0.020	0.014	39.680	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	302	HIS	0	-0.029	-0.024	33.718	0.014	0.014	0.000	0.000	0.000	0.000
287	A	303	ALA	0	-0.015	-0.013	36.057	-0.007	-0.007	0.000	0.000	0.000	0.000
288	A	304	PRO	0	-0.011	-0.002	34.054	0.010	0.010	0.000	0.000	0.000	0.000
289	A	305	ALA	0	0.023	0.036	32.163	-0.007	-0.007	0.000	0.000	0.000	0.000
290	A	306	PRO	0	-0.053	-0.073	33.536	-0.005	-0.005	0.000	0.000	0.000	0.000
291	A	307	GLU	-1	-0.915	-0.969	32.435	0.167	0.167	0.000	0.000	0.000	0.000
292	A	308	GLY	0	-0.013	0.034	31.207	0.004	0.004	0.000	0.000	0.000	0.000
293	A	309	VAL	0	-0.032	-0.030	25.990	0.011	0.011	0.000	0.000	0.000	0.000
294	A	310	ALA	0	-0.067	-0.020	27.181	0.013	0.013	0.000	0.000	0.000	0.000
295	A	311	VAL	0	0.013	0.000	29.336	0.000	0.000	0.000	0.000	0.000	0.000
296	A	312	ASN	0	0.020	0.037	27.759	-0.008	-0.008	0.000	0.000	0.000	0.000
297	A	313	GLN	0	-0.039	-0.033	29.222	-0.004	-0.004	0.000	0.000	0.000	0.000
298	A	314	MET	0	-0.053	-0.019	30.976	-0.015	-0.015	0.000	0.000	0.000	0.000
299	A	315	GLY	0	-0.040	-0.009	32.876	-0.005	-0.005	0.000	0.000	0.000	0.000
300	A	316	GLU	-1	-0.857	-0.918	29.746	0.174	0.174	0.000	0.000	0.000	0.000
301	A	317	GLU	-1	-0.790	-0.870	27.469	0.244	0.244	0.000	0.000	0.000	0.000
302	A	318	ILE	0	-0.022	-0.021	23.058	0.013	0.013	0.000	0.000	0.000	0.000
303	A	319	TYR	0	-0.004	-0.014	23.126	0.010	0.010	0.000	0.000	0.000	0.000
304	A	320	PRO	0	0.033	0.012	17.787	0.003	0.003	0.000	0.000	0.000	0.000
305	A	321	GLN	0	0.006	-0.012	18.141	0.046	0.046	0.000	0.000	0.000	0.000
306	A	322	ALA	0	0.016	0.020	19.337	0.020	0.020	0.000	0.000	0.000	0.000
307	A	323	LEU	0	-0.023	0.007	14.617	-0.008	-0.008	0.000	0.000	0.000	0.000
308	A	324	GLU	-1	-0.778	-0.861	14.975	0.924	0.924	0.000	0.000	0.000	0.000
309	A	325	ALA	0	-0.017	-0.005	16.427	-0.024	-0.024	0.000	0.000	0.000	0.000
310	A	326	THR	0	-0.022	-0.049	19.981	-0.012	-0.012	0.000	0.000	0.000	0.000
311	A	327	ILE	0	0.025	0.019	13.629	-0.035	-0.035	0.000	0.000	0.000	0.000
312	A	328	ARG	1	0.747	0.833	14.288	-0.787	-0.787	0.000	0.000	0.000	0.000
313	A	329	GLU	-1	-0.908	-0.944	18.785	0.233	0.233	0.000	0.000	0.000	0.000
314	A	330	ALA	0	0.045	0.016	19.683	-0.038	-0.038	0.000	0.000	0.000	0.000
315	A	331	TRP	0	-0.011	0.001	17.049	-0.025	-0.025	0.000	0.000	0.000	0.000
316	A	332	ARG	1	0.929	0.964	19.916	-0.316	-0.316	0.000	0.000	0.000	0.000
317	A	333	VAL	0	-0.046	-0.006	22.895	-0.029	-0.029	0.000	0.000	0.000	0.000
318	A	334	ALA	0	0.026	0.000	23.083	-0.028	-0.028	0.000	0.000	0.000	0.000
319	A	335	GLY	0	-0.006	0.016	21.729	-0.023	-0.023	0.000	0.000	0.000	0.000
320	A	336	ILE	0	-0.027	-0.006	20.799	-0.020	-0.020	0.000	0.000	0.000	0.000
321	A	337	PRO	0	-0.034	-0.019	16.051	0.044	0.044	0.000	0.000	0.000	0.000
322	A	338	VAL	0	0.021	0.026	15.646	-0.034	-0.034	0.000	0.000	0.000	0.000
323	A	339	MET	0	-0.050	-0.016	14.709	0.059	0.059	0.000	0.000	0.000	0.000
324	A	340	VAL	0	0.020	0.026	14.210	-0.049	-0.049	0.000	0.000	0.000	0.000
325	A	341	THR	0	-0.032	-0.047	16.224	-0.004	-0.004	0.000	0.000	0.000	0.000
326	A	342	GLU	-1	-0.797	-0.876	18.991	0.132	0.132	0.000	0.000	0.000	0.000
327	A	343	ASN	0	0.043	0.006	16.962	0.090	0.090	0.000	0.000	0.000	0.000
328	A	344	GLY	0	0.027	0.031	18.891	-0.012	-0.012	0.000	0.000	0.000	0.000
329	A	345	LEU	0	0.003	-0.001	20.638	0.010	0.010	0.000	0.000	0.000	0.000
330	A	346	ALA	0	0.052	0.051	23.505	-0.019	-0.019	0.000	0.000	0.000	0.000
331	A	347	THR	0	-0.008	-0.045	24.715	-0.002	-0.002	0.000	0.000	0.000	0.000
332	A	348	GLU	-1	-0.818	-0.903	27.381	0.072	0.072	0.000	0.000	0.000	0.000
333	A	349	ASP	-1	-0.836	-0.886	26.575	0.117	0.117	0.000	0.000	0.000	0.000
334	A	350	ASP	-1	-0.775	-0.881	21.742	0.121	0.121	0.000	0.000	0.000	0.000
335	A	351	THR	0	-0.055	-0.049	21.968	0.022	0.022	0.000	0.000	0.000	0.000
336	A	352	GLN	0	0.058	0.041	21.700	0.031	0.031	0.000	0.000	0.000	0.000
337	A	353	ARG	1	0.811	0.912	19.678	-0.114	-0.114	0.000	0.000	0.000	0.000
338	A	354	VAL	0	-0.004	-0.008	16.577	0.042	0.042	0.000	0.000	0.000	0.000
339	A	355	ALA	0	-0.040	-0.017	16.763	0.062	0.062	0.000	0.000	0.000	0.000
340	A	356	TYR	0	-0.007	-0.026	17.592	0.083	0.083	0.000	0.000	0.000	0.000
341	A	357	LEU	0	0.024	0.004	14.500	0.065	0.065	0.000	0.000	0.000	0.000
342	A	358	ARG	1	0.883	0.957	12.737	-0.227	-0.227	0.000	0.000	0.000	0.000
343	A	359	THR	0	0.022	0.023	12.692	0.153	0.153	0.000	0.000	0.000	0.000
344	A	360	ALA	0	0.015	0.018	13.926	0.108	0.108	0.000	0.000	0.000	0.000
345	A	361	VAL	0	-0.026	-0.013	8.356	0.121	0.121	0.000	0.000	0.000	0.000
346	A	362	ASP	-1	-0.890	-0.955	9.389	2.005	2.005	0.000	0.000	0.000	0.000
347	A	363	GLY	0	-0.001	0.008	10.740	0.122	0.122	0.000	0.000	0.000	0.000
348	A	364	VAL	0	-0.024	-0.021	8.689	-0.015	-0.015	0.000	0.000	0.000	0.000
349	A	365	ALA	0	-0.001	0.000	6.501	0.199	0.199	0.000	0.000	0.000	0.000
350	A	366	SER	0	-0.035	-0.038	7.612	-0.166	-0.166	0.000	0.000	0.000	0.000
351	A	367	CYS	0	-0.050	-0.021	10.476	-0.285	-0.285	0.000	0.000	0.000	0.000
352	A	368	LEU	0	-0.042	-0.010	6.224	-0.218	-0.218	0.000	0.000	0.000	0.000
353	A	369	ALA	0	-0.056	-0.030	7.045	-0.402	-0.402	0.000	0.000	0.000	0.000
354	A	370	ASP	-1	-0.856	-0.902	8.228	0.385	0.385	0.000	0.000	0.000	0.000
355	A	371	GLY	0	-0.076	-0.034	10.743	-0.127	-0.127	0.000	0.000	0.000	0.000
356	A	372	ILE	0	-0.051	-0.023	12.507	-0.096	-0.096	0.000	0.000	0.000	0.000
357	A	373	ASP	-1	-0.782	-0.856	11.915	0.501	0.501	0.000	0.000	0.000	0.000
358	A	374	VAL	0	0.013	0.009	10.517	-0.081	-0.081	0.000	0.000	0.000	0.000
359	A	375	ARG	1	0.809	0.835	10.637	-0.138	-0.138	0.000	0.000	0.000	0.000
360	A	376	GLY	0	-0.010	-0.021	11.148	-0.141	-0.141	0.000	0.000	0.000	0.000
361	A	377	TYR	0	-0.051	-0.033	11.092	0.079	0.079	0.000	0.000	0.000	0.000
362	A	378	ILE	0	-0.045	-0.016	12.789	-0.114	-0.114	0.000	0.000	0.000	0.000
363	A	379	ALA	0	0.027	0.027	15.992	0.012	0.012	0.000	0.000	0.000	0.000
364	A	380	TRP	0	-0.017	0.001	17.540	-0.055	-0.055	0.000	0.000	0.000	0.000
365	A	381	THR	0	0.028	-0.005	21.336	0.009	0.009	0.000	0.000	0.000	0.000
366	A	382	ALA	0	-0.019	-0.008	21.317	-0.005	-0.005	0.000	0.000	0.000	0.000
367	A	383	PHE	0	-0.002	-0.017	22.314	-0.013	-0.013	0.000	0.000	0.000	0.000
368	A	384	ASP	-1	-0.813	-0.892	25.709	0.083	0.083	0.000	0.000	0.000	0.000
369	A	385	ASN	0	-0.060	-0.038	27.170	-0.008	-0.008	0.000	0.000	0.000	0.000
370	A	386	PHE	0	0.011	0.031	30.517	0.004	0.004	0.000	0.000	0.000	0.000
371	A	387	GLU	-1	-0.844	-0.924	28.985	0.125	0.125	0.000	0.000	0.000	0.000
372	A	388	TRP	0	0.035	-0.009	30.572	-0.008	-0.008	0.000	0.000	0.000	0.000
373	A	389	ILE	0	-0.018	-0.006	35.130	-0.006	-0.006	0.000	0.000	0.000	0.000
374	A	390	PHE	0	0.019	0.008	34.168	-0.004	-0.004	0.000	0.000	0.000	0.000
375	A	391	GLY	0	-0.007	0.002	36.713	-0.002	-0.002	0.000	0.000	0.000	0.000
376	A	392	TYR	0	-0.083	-0.073	33.688	0.005	0.005	0.000	0.000	0.000	0.000
377	A	393	GLY	0	-0.027	0.008	34.024	0.000	0.000	0.000	0.000	0.000	0.000
378	A	394	PRO	0	0.037	0.018	31.228	0.001	0.001	0.000	0.000	0.000	0.000
379	A	395	LYS	1	0.785	0.897	28.492	-0.076	-0.076	0.000	0.000	0.000	0.000
380	A	396	PHE	0	0.079	0.007	24.177	0.015	0.015	0.000	0.000	0.000	0.000
381	A	397	GLY	0	-0.025	0.005	23.440	0.013	0.013	0.000	0.000	0.000	0.000
382	A	398	LEU	0	0.003	0.009	17.206	0.002	0.002	0.000	0.000	0.000	0.000
383	A	399	ILE	0	-0.060	-0.031	20.980	-0.028	-0.028	0.000	0.000	0.000	0.000
384	A	400	ALA	0	0.007	0.009	23.873	0.012	0.012	0.000	0.000	0.000	0.000
385	A	401	VAL	0	0.017	-0.004	27.481	-0.014	-0.014	0.000	0.000	0.000	0.000
386	A	402	ASP	-1	-0.783	-0.825	30.417	0.010	0.010	0.000	0.000	0.000	0.000
387	A	403	ARG	1	0.944	0.964	33.911	-0.036	-0.036	0.000	0.000	0.000	0.000
388	A	404	SER	0	-0.100	-0.053	35.697	-0.003	-0.003	0.000	0.000	0.000	0.000
389	A	405	THR	0	-0.030	-0.043	36.131	-0.004	-0.004	0.000	0.000	0.000	0.000
390	A	406	GLN	0	-0.052	-0.045	33.899	-0.006	-0.006	0.000	0.000	0.000	0.000
391	A	407	GLU	-1	-0.941	-0.949	31.196	-0.043	-0.043	0.000	0.000	0.000	0.000
392	A	408	ARG	1	0.710	0.817	26.688	0.032	0.032	0.000	0.000	0.000	0.000
393	A	409	THR	0	0.001	-0.011	26.704	-0.009	-0.009	0.000	0.000	0.000	0.000
394	A	410	PRO	0	-0.047	-0.029	21.273	0.014	0.014	0.000	0.000	0.000	0.000
395	A	411	LYS	1	0.827	0.908	22.150	-0.078	-0.078	0.000	0.000	0.000	0.000
396	A	412	GLU	-1	-0.876	-0.960	18.252	-0.070	-0.070	0.000	0.000	0.000	0.000
397	A	413	SER	0	-0.017	-0.041	17.573	-0.022	-0.022	0.000	0.000	0.000	0.000
398	A	414	ALA	0	0.011	0.018	16.242	0.012	0.012	0.000	0.000	0.000	0.000
399	A	415	ARG	1	0.928	0.965	15.867	0.085	0.085	0.000	0.000	0.000	0.000
400	A	416	TRP	0	-0.023	-0.010	10.828	-0.123	-0.123	0.000	0.000	0.000	0.000
401	A	417	LEU	0	0.035	0.016	10.933	-0.063	-0.063	0.000	0.000	0.000	0.000
402	A	418	GLY	0	0.037	0.029	10.895	-0.059	-0.059	0.000	0.000	0.000	0.000
403	A	419	ASN	0	0.012	-0.006	11.328	-0.261	-0.261	0.000	0.000	0.000	0.000
404	A	420	PHE	0	-0.006	0.001	5.639	-0.653	-0.653	0.000	0.000	0.000	0.000
405	A	421	ALA	0	0.013	0.013	6.348	-0.700	-0.700	0.000	0.000	0.000	0.000
406	A	422	ARG	1	0.860	0.932	6.997	0.173	0.173	0.000	0.000	0.000	0.000
407	A	423	GLN	0	-0.091	-0.051	6.656	-0.260	-0.260	0.000	0.000	0.000	0.000
408	A	424	GLN	0	-0.035	-0.008	1.881	-11.110	-12.307	7.156	-2.858	-3.101	-0.037
409	A	425	ALA	0	-0.026	0.003	3.737	-0.058	0.114	-0.001	-0.015	-0.156	0.000
410	A	426	PRO	0	0.006	0.010	6.534	-0.401	-0.401	0.000	0.000	0.000	0.000
411	A	427	ALA	0	-0.003	-0.010	7.429	0.366	0.366	0.000	0.000	0.000	0.000
412	A	428	GLU	-1	-0.934	-0.950	10.134	-1.004	-1.004	0.000	0.000	0.000	0.000
413	A	429	ALA	0	-0.045	-0.025	13.020	0.056	0.056	0.000	0.000	0.000	0.000
414	A	430	PRO	0	0.005	-0.017	16.725	-0.011	-0.011	0.000	0.000	0.000	0.000
415	A	431	GLN	0	0.008	0.010	15.157	0.093	0.093	0.000	0.000	0.000	0.000
416	A	432	PRO	0	-0.075	-0.037	20.283	0.017	0.017	0.000	0.000	0.000	0.000
417	A	433	ALA	0	0.015	0.019	22.219	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:17:ASN)