FMO DATABASE

FMODB ID: 9GR22

Calculation Name: 3HSI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3HSI

Chain ID: A

ChEMBL ID:

UniProt ID: P44704

Base Structure: X-ray

Registration Date: 2023-03-14

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	452
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9378093.30059
FMO2-HF: Nuclear repulsion	9196132.486792
FMO2-HF: Total energy	-181960.813797
FMO2-MP2: Total energy	-182502.719115

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

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

Summations of interaction energy for fragment #1(A:4: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.
-38.558	-35.652	13.019	-7.055	-8.87	0.066

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.046 / q_NPA : 0.003

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	6	THR	0	0.046	0.011	2.915	-1.049	1.668	0.278	-1.177	-1.817	0.005
4	A	7	LYS	1	0.938	0.977	1.812	-38.652	-38.852	12.736	-5.742	-6.794	0.061
5	A	8	ARG	1	0.896	0.933	3.530	-0.436	-0.047	0.005	-0.136	-0.259	0.000
6	A	9	ALA	0	-0.024	-0.002	5.582	-0.069	-0.069	0.000	0.000	0.000	0.000
7	A	10	GLU	-1	-0.888	-0.945	7.500	2.322	2.322	0.000	0.000	0.000	0.000
8	A	11	GLN	0	-0.009	-0.002	6.914	-0.797	-0.797	0.000	0.000	0.000	0.000
9	A	12	ASN	0	-0.051	-0.040	9.532	-0.228	-0.228	0.000	0.000	0.000	0.000
10	A	13	LEU	0	-0.012	-0.002	11.560	-0.093	-0.093	0.000	0.000	0.000	0.000
11	A	14	ASN	0	-0.004	-0.010	12.474	-0.202	-0.202	0.000	0.000	0.000	0.000
12	A	15	ASN	0	-0.066	-0.036	12.633	-0.129	-0.129	0.000	0.000	0.000	0.000
13	A	16	LEU	0	0.019	0.027	15.774	-0.081	-0.081	0.000	0.000	0.000	0.000
14	A	17	PRO	0	0.007	0.018	18.297	0.054	0.054	0.000	0.000	0.000	0.000
15	A	18	PHE	0	-0.016	-0.010	18.814	-0.013	-0.013	0.000	0.000	0.000	0.000
16	A	19	LEU	0	0.034	0.027	24.027	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	20	ALA	0	-0.012	-0.010	27.798	0.012	0.012	0.000	0.000	0.000	0.000
18	A	21	LEU	0	-0.029	-0.028	29.466	-0.025	-0.025	0.000	0.000	0.000	0.000
19	A	22	GLN	0	0.021	0.006	31.524	0.014	0.014	0.000	0.000	0.000	0.000
20	A	23	ALA	0	0.036	-0.002	33.572	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	24	GLU	-1	-0.939	-0.969	34.441	0.168	0.168	0.000	0.000	0.000	0.000
22	A	25	GLN	0	-0.045	-0.010	35.048	0.000	0.000	0.000	0.000	0.000	0.000
23	A	26	ILE	0	-0.024	-0.015	30.676	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	27	GLU	-1	-0.849	-0.904	35.050	0.126	0.126	0.000	0.000	0.000	0.000
25	A	28	PHE	0	-0.058	-0.037	29.666	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	29	LEU	0	-0.009	-0.001	35.524	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	30	GLY	0	-0.007	-0.005	37.187	0.005	0.005	0.000	0.000	0.000	0.000
28	A	31	SER	0	-0.054	-0.037	39.315	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	32	SER	0	0.059	0.026	40.559	0.002	0.002	0.000	0.000	0.000	0.000
30	A	33	ALA	0	0.057	0.030	41.626	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	34	GLU	-1	-0.833	-0.913	41.544	0.103	0.103	0.000	0.000	0.000	0.000
32	A	35	PHE	0	0.037	0.005	38.538	0.000	0.000	0.000	0.000	0.000	0.000
33	A	36	LYS	1	0.814	0.885	41.879	-0.036	-0.036	0.000	0.000	0.000	0.000
34	A	37	THR	0	-0.039	-0.028	45.146	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	38	GLN	0	0.005	-0.006	42.401	0.003	0.003	0.000	0.000	0.000	0.000
36	A	39	ILE	0	-0.009	0.000	41.629	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	40	ILE	0	-0.012	-0.001	44.605	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	41	GLU	-1	-0.867	-0.923	47.003	0.070	0.070	0.000	0.000	0.000	0.000
39	A	42	LEU	0	-0.014	-0.010	41.675	0.001	0.001	0.000	0.000	0.000	0.000
40	A	43	ILE	0	-0.018	-0.004	45.922	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	44	ARG	1	0.830	0.874	47.802	-0.039	-0.039	0.000	0.000	0.000	0.000
42	A	45	ASN	0	-0.080	-0.043	48.441	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	46	ALA	0	-0.011	0.026	46.880	0.003	0.003	0.000	0.000	0.000	0.000
44	A	47	LYS	1	0.859	0.900	48.008	-0.052	-0.052	0.000	0.000	0.000	0.000
45	A	48	LYS	1	0.825	0.910	44.401	-0.061	-0.061	0.000	0.000	0.000	0.000
46	A	49	ARG	1	0.798	0.882	39.545	-0.055	-0.055	0.000	0.000	0.000	0.000
47	A	50	ILE	0	0.002	0.002	43.537	0.007	0.007	0.000	0.000	0.000	0.000
48	A	51	TYR	0	-0.017	-0.016	39.086	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	52	VAL	0	0.007	0.010	39.200	0.008	0.008	0.000	0.000	0.000	0.000
50	A	53	THR	0	-0.010	0.024	34.967	-0.009	-0.009	0.000	0.000	0.000	0.000
51	A	54	ALA	0	0.026	-0.006	36.392	0.009	0.009	0.000	0.000	0.000	0.000
52	A	55	LEU	0	-0.002	0.010	34.666	-0.009	-0.009	0.000	0.000	0.000	0.000
53	A	56	TYR	0	-0.019	-0.036	37.078	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	57	TRP	0	0.046	0.018	40.834	0.006	0.006	0.000	0.000	0.000	0.000
55	A	58	GLN	0	0.007	0.008	43.966	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	59	LYS	1	0.935	0.973	46.304	0.022	0.022	0.000	0.000	0.000	0.000
57	A	60	ASP	-1	-0.870	-0.933	47.608	0.000	0.000	0.000	0.000	0.000	0.000
58	A	61	GLU	-1	-0.791	-0.902	50.866	0.005	0.005	0.000	0.000	0.000	0.000
59	A	62	ALA	0	0.016	0.021	47.312	0.002	0.002	0.000	0.000	0.000	0.000
60	A	63	GLY	0	0.012	-0.005	47.607	0.002	0.002	0.000	0.000	0.000	0.000
61	A	64	GLN	0	-0.045	-0.056	48.484	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	65	GLU	-1	-0.775	-0.841	51.070	0.029	0.029	0.000	0.000	0.000	0.000
63	A	66	ILE	0	-0.037	-0.030	45.775	0.002	0.002	0.000	0.000	0.000	0.000
64	A	67	LEU	0	-0.020	-0.005	49.209	0.000	0.000	0.000	0.000	0.000	0.000
65	A	68	ASP	-1	-0.775	-0.866	50.489	0.007	0.007	0.000	0.000	0.000	0.000
66	A	69	GLU	-1	-0.789	-0.836	50.450	0.031	0.031	0.000	0.000	0.000	0.000
67	A	70	ILE	0	-0.032	-0.010	46.479	0.001	0.001	0.000	0.000	0.000	0.000
68	A	71	TYR	0	0.043	-0.001	50.622	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	72	ARG	1	0.836	0.908	53.909	-0.024	-0.024	0.000	0.000	0.000	0.000
70	A	73	VAL	0	0.051	0.035	51.047	0.000	0.000	0.000	0.000	0.000	0.000
71	A	74	LYS	1	0.832	0.903	51.880	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	75	GLN	0	-0.067	-0.040	53.667	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	76	GLU	-1	-0.971	-0.990	56.582	0.025	0.025	0.000	0.000	0.000	0.000
74	A	77	ASN	0	-0.095	-0.041	53.473	0.003	0.003	0.000	0.000	0.000	0.000
75	A	78	PRO	0	0.039	0.011	53.854	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	79	HIS	0	-0.002	-0.004	52.745	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	80	LEU	0	-0.034	0.011	48.272	0.000	0.000	0.000	0.000	0.000	0.000
78	A	81	ASP	-1	-0.782	-0.847	44.579	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	82	VAL	0	0.006	-0.002	45.841	0.004	0.004	0.000	0.000	0.000	0.000
80	A	83	LYS	1	0.813	0.890	42.240	0.001	0.001	0.000	0.000	0.000	0.000
81	A	84	VAL	0	0.013	0.017	42.037	0.005	0.005	0.000	0.000	0.000	0.000
82	A	85	LEU	0	-0.013	-0.007	37.345	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	86	ILE	0	-0.005	-0.008	38.843	0.005	0.005	0.000	0.000	0.000	0.000
84	A	87	ASP	-1	-0.791	-0.902	36.383	-0.097	-0.097	0.000	0.000	0.000	0.000
85	A	88	TRP	0	0.026	-0.002	38.636	0.004	0.004	0.000	0.000	0.000	0.000
86	A	89	HIS	0	-0.077	-0.053	38.058	0.005	0.005	0.000	0.000	0.000	0.000
87	A	90	ARG	1	0.844	0.929	39.337	0.047	0.047	0.000	0.000	0.000	0.000
88	A	91	ALA	0	0.024	0.017	41.378	0.005	0.005	0.000	0.000	0.000	0.000
89	A	92	GLN	0	-0.039	-0.013	44.251	0.006	0.006	0.000	0.000	0.000	0.000
90	A	93	ARG	1	0.813	0.884	39.447	0.070	0.070	0.000	0.000	0.000	0.000
91	A	94	ASN	0	-0.021	-0.007	46.227	0.002	0.002	0.000	0.000	0.000	0.000
92	A	95	LEU	0	0.032	0.006	43.506	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	96	LEU	0	-0.016	-0.006	42.867	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	97	GLY	0	-0.050	-0.041	43.874	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	98	ALA	0	-0.015	-0.009	46.413	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	99	GLU	-1	-0.817	-0.889	49.873	-0.025	-0.025	0.000	0.000	0.000	0.000
97	A	100	LYS	1	0.808	0.871	52.355	0.023	0.023	0.000	0.000	0.000	0.000
98	A	101	SER	0	0.029	0.044	53.163	0.003	0.003	0.000	0.000	0.000	0.000
99	A	102	ALA	0	0.008	0.014	52.995	0.001	0.001	0.000	0.000	0.000	0.000
100	A	103	THR	0	-0.073	-0.064	48.362	0.000	0.000	0.000	0.000	0.000	0.000
101	A	104	ASN	0	0.009	-0.010	44.912	0.005	0.005	0.000	0.000	0.000	0.000
102	A	105	ALA	0	0.056	0.032	47.345	0.003	0.003	0.000	0.000	0.000	0.000
103	A	106	ASP	-1	-0.790	-0.867	48.985	-0.043	-0.043	0.000	0.000	0.000	0.000
104	A	107	TRP	0	-0.060	-0.016	48.176	0.001	0.001	0.000	0.000	0.000	0.000
105	A	108	TYR	0	0.002	-0.025	45.334	0.000	0.000	0.000	0.000	0.000	0.000
106	A	109	CYS	0	-0.032	0.010	51.267	0.002	0.002	0.000	0.000	0.000	0.000
107	A	110	GLU	-1	-0.831	-0.897	53.766	-0.015	-0.015	0.000	0.000	0.000	0.000
108	A	111	GLN	0	0.008	0.004	53.449	0.004	0.004	0.000	0.000	0.000	0.000
109	A	112	ARG	1	0.794	0.875	52.349	0.026	0.026	0.000	0.000	0.000	0.000
110	A	113	GLN	0	-0.069	-0.052	55.462	0.000	0.000	0.000	0.000	0.000	0.000
111	A	114	THR	0	-0.064	-0.033	58.667	0.001	0.001	0.000	0.000	0.000	0.000
112	A	115	TYR	0	-0.074	-0.074	55.828	0.002	0.002	0.000	0.000	0.000	0.000
113	A	116	GLN	0	-0.082	-0.009	59.102	0.001	0.001	0.000	0.000	0.000	0.000
114	A	117	LEU	0	0.027	0.010	54.651	0.002	0.002	0.000	0.000	0.000	0.000
115	A	118	PRO	0	-0.007	-0.016	58.898	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	119	ASP	-1	-0.871	-0.925	55.033	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	120	ASP	-1	-0.851	-0.895	56.662	-0.022	-0.022	0.000	0.000	0.000	0.000
118	A	121	PRO	0	-0.015	0.010	51.441	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	122	ASN	0	-0.043	-0.020	48.933	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	123	MET	0	0.009	0.010	47.741	0.003	0.003	0.000	0.000	0.000	0.000
121	A	124	PHE	0	0.007	-0.002	45.145	0.001	0.001	0.000	0.000	0.000	0.000
122	A	125	PHE	0	0.012	0.009	42.320	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	126	GLY	0	0.000	-0.009	41.585	0.002	0.002	0.000	0.000	0.000	0.000
124	A	127	VAL	0	0.045	0.011	35.452	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	128	PRO	0	-0.034	-0.008	37.599	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	129	ILE	0	0.077	0.047	31.042	-0.012	-0.012	0.000	0.000	0.000	0.000
127	A	130	ASN	0	-0.007	-0.009	31.671	-0.020	-0.020	0.000	0.000	0.000	0.000
128	A	131	THR	0	-0.023	0.001	34.698	0.013	0.013	0.000	0.000	0.000	0.000
129	A	132	ARG	1	0.919	0.950	36.560	0.147	0.147	0.000	0.000	0.000	0.000
130	A	133	GLU	-1	-0.672	-0.790	35.861	-0.095	-0.095	0.000	0.000	0.000	0.000
131	A	134	VAL	0	-0.008	-0.015	34.124	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	135	PHE	0	-0.058	-0.044	31.714	-0.011	-0.011	0.000	0.000	0.000	0.000
133	A	136	GLY	0	0.013	0.018	31.253	-0.019	-0.019	0.000	0.000	0.000	0.000
134	A	137	VAL	0	-0.037	-0.010	31.796	0.006	0.006	0.000	0.000	0.000	0.000
135	A	138	LEU	0	0.030	0.001	31.676	-0.009	-0.009	0.000	0.000	0.000	0.000
136	A	139	HIS	0	-0.057	-0.031	29.595	0.023	0.023	0.000	0.000	0.000	0.000
137	A	140	VAL	0	0.004	0.005	29.474	0.012	0.012	0.000	0.000	0.000	0.000
138	A	141	LYS	1	0.857	0.954	30.612	0.014	0.014	0.000	0.000	0.000	0.000
139	A	142	GLY	0	0.075	0.034	32.168	0.005	0.005	0.000	0.000	0.000	0.000
140	A	143	PHE	0	-0.051	-0.017	34.438	-0.011	-0.011	0.000	0.000	0.000	0.000
141	A	144	VAL	0	-0.005	-0.008	36.447	0.011	0.011	0.000	0.000	0.000	0.000
142	A	145	PHE	0	0.055	0.017	39.087	-0.008	-0.008	0.000	0.000	0.000	0.000
143	A	146	ASP	-1	-0.749	-0.867	42.181	0.055	0.055	0.000	0.000	0.000	0.000
144	A	147	ASP	-1	-0.840	-0.918	39.764	0.068	0.068	0.000	0.000	0.000	0.000
145	A	148	THR	0	-0.028	-0.028	38.748	0.010	0.010	0.000	0.000	0.000	0.000
146	A	149	VAL	0	-0.016	-0.003	33.338	-0.010	-0.010	0.000	0.000	0.000	0.000
147	A	150	LEU	0	-0.003	0.004	36.636	0.011	0.011	0.000	0.000	0.000	0.000
148	A	151	TYR	0	-0.024	-0.035	28.659	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	152	SER	0	0.038	-0.009	33.329	0.007	0.007	0.000	0.000	0.000	0.000
150	A	153	GLY	0	-0.037	-0.028	32.446	-0.010	-0.010	0.000	0.000	0.000	0.000
151	A	154	ALA	0	-0.051	-0.010	33.040	-0.014	-0.014	0.000	0.000	0.000	0.000
152	A	155	SER	0	-0.048	-0.022	36.758	-0.007	-0.007	0.000	0.000	0.000	0.000
153	A	156	ILE	0	0.030	0.025	39.086	0.006	0.006	0.000	0.000	0.000	0.000
154	A	157	ASN	0	-0.010	-0.007	41.755	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	158	ASN	0	0.075	-0.002	44.813	0.007	0.007	0.000	0.000	0.000	0.000
156	A	159	VAL	0	-0.033	-0.001	41.950	0.004	0.004	0.000	0.000	0.000	0.000
157	A	160	TYR	0	-0.006	-0.028	35.872	0.002	0.002	0.000	0.000	0.000	0.000
158	A	161	LEU	0	-0.009	-0.004	41.552	0.007	0.007	0.000	0.000	0.000	0.000
159	A	162	HIS	0	-0.060	-0.016	44.382	0.007	0.007	0.000	0.000	0.000	0.000
160	A	163	GLN	0	-0.001	0.014	46.086	0.004	0.004	0.000	0.000	0.000	0.000
161	A	164	PHE	0	-0.028	-0.020	49.142	0.000	0.000	0.000	0.000	0.000	0.000
162	A	165	GLU	-1	-0.901	-0.949	49.905	0.037	0.037	0.000	0.000	0.000	0.000
163	A	166	LYS	1	0.766	0.888	44.122	-0.010	-0.010	0.000	0.000	0.000	0.000
164	A	167	TYR	0	-0.054	-0.063	39.831	0.002	0.002	0.000	0.000	0.000	0.000
165	A	168	ARG	1	0.776	0.865	36.209	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	169	TYR	0	-0.021	-0.003	35.294	0.004	0.004	0.000	0.000	0.000	0.000
167	A	170	ASP	-1	-0.719	-0.869	33.096	0.050	0.050	0.000	0.000	0.000	0.000
168	A	171	ARG	1	0.752	0.856	27.121	-0.166	-0.166	0.000	0.000	0.000	0.000
169	A	172	TYR	0	0.060	0.021	33.577	-0.012	-0.012	0.000	0.000	0.000	0.000
170	A	173	GLN	0	-0.021	0.010	31.151	0.002	0.002	0.000	0.000	0.000	0.000
171	A	174	LYS	1	0.853	0.926	34.298	-0.114	-0.114	0.000	0.000	0.000	0.000
172	A	175	ILE	0	0.017	-0.001	30.964	0.014	0.014	0.000	0.000	0.000	0.000
173	A	176	THR	0	0.019	0.031	35.363	-0.014	-0.014	0.000	0.000	0.000	0.000
174	A	177	HIS	0	0.066	0.019	33.302	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	178	ALA	0	0.061	0.033	35.799	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	179	GLU	-1	-0.777	-0.851	31.342	0.123	0.123	0.000	0.000	0.000	0.000
177	A	180	LEU	0	0.031	0.013	29.668	-0.007	-0.007	0.000	0.000	0.000	0.000
178	A	181	ALA	0	0.003	0.000	32.743	-0.012	-0.012	0.000	0.000	0.000	0.000
179	A	182	ASP	-1	-0.792	-0.892	35.843	0.048	0.048	0.000	0.000	0.000	0.000
180	A	183	SER	0	-0.062	-0.027	30.130	-0.013	-0.013	0.000	0.000	0.000	0.000
181	A	184	MET	0	-0.035	-0.031	31.033	-0.010	-0.010	0.000	0.000	0.000	0.000
182	A	185	VAL	0	0.022	0.011	33.279	-0.013	-0.013	0.000	0.000	0.000	0.000
183	A	186	ASN	0	0.008	0.006	34.139	-0.009	-0.009	0.000	0.000	0.000	0.000
184	A	187	PHE	0	0.018	0.033	28.726	-0.010	-0.010	0.000	0.000	0.000	0.000
185	A	188	ILE	0	-0.038	-0.018	32.992	-0.015	-0.015	0.000	0.000	0.000	0.000
186	A	189	ASN	0	-0.076	-0.079	35.736	-0.013	-0.013	0.000	0.000	0.000	0.000
187	A	190	ASP	-1	-0.917	-0.941	33.998	-0.028	-0.028	0.000	0.000	0.000	0.000
188	A	191	TYR	0	-0.010	-0.012	28.838	-0.014	-0.014	0.000	0.000	0.000	0.000
189	A	192	LEU	0	-0.076	-0.028	32.082	-0.011	-0.011	0.000	0.000	0.000	0.000
190	A	193	LEU	0	-0.003	0.004	35.183	-0.008	-0.008	0.000	0.000	0.000	0.000
191	A	194	ASP	-1	-0.759	-0.866	37.241	-0.097	-0.097	0.000	0.000	0.000	0.000
192	A	195	PHE	0	-0.015	-0.023	39.095	-0.005	-0.005	0.000	0.000	0.000	0.000
193	A	196	SER	0	-0.030	0.009	40.198	0.000	0.000	0.000	0.000	0.000	0.000
194	A	197	ALA	0	-0.068	-0.054	38.354	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	198	VAL	0	-0.047	-0.008	38.628	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	199	TYR	0	-0.029	-0.027	41.360	0.005	0.005	0.000	0.000	0.000	0.000
197	A	200	PRO	0	0.056	0.037	44.783	0.001	0.001	0.000	0.000	0.000	0.000
198	A	201	LEU	0	-0.066	-0.066	43.395	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	202	ASP	-1	-0.775	-0.879	47.632	-0.026	-0.026	0.000	0.000	0.000	0.000
200	A	203	VAL	0	0.034	0.016	50.697	0.002	0.002	0.000	0.000	0.000	0.000
201	A	204	THR	0	0.051	0.004	53.155	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	205	ASN	0	-0.078	-0.037	53.997	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	206	ARG	1	0.838	0.918	47.987	0.048	0.048	0.000	0.000	0.000	0.000
204	A	207	PRO	0	0.015	0.030	46.623	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	208	ARG	1	0.934	0.947	47.721	0.071	0.071	0.000	0.000	0.000	0.000
206	A	209	THR	0	0.035	0.009	42.493	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	210	LYS	1	0.911	0.945	43.737	0.091	0.091	0.000	0.000	0.000	0.000
208	A	211	GLU	-1	-0.879	-0.942	45.675	-0.087	-0.087	0.000	0.000	0.000	0.000
209	A	212	ILE	0	0.087	0.068	42.528	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	213	ARG	1	0.936	0.971	40.025	0.145	0.145	0.000	0.000	0.000	0.000
211	A	214	GLY	0	-0.064	-0.042	39.062	-0.010	-0.010	0.000	0.000	0.000	0.000
212	A	215	ASN	0	0.071	0.033	38.397	-0.012	-0.012	0.000	0.000	0.000	0.000
213	A	216	ILE	0	0.054	0.041	36.114	-0.006	-0.006	0.000	0.000	0.000	0.000
214	A	217	ARG	1	0.871	0.931	34.411	0.182	0.182	0.000	0.000	0.000	0.000
215	A	218	ALA	0	-0.012	-0.003	33.366	-0.014	-0.014	0.000	0.000	0.000	0.000
216	A	219	TYR	0	0.039	0.005	33.494	-0.012	-0.012	0.000	0.000	0.000	0.000
217	A	220	ARG	1	0.790	0.884	27.639	0.216	0.216	0.000	0.000	0.000	0.000
218	A	221	LYS	1	0.859	0.925	28.398	0.263	0.263	0.000	0.000	0.000	0.000
219	A	222	ASP	-1	-0.885	-0.935	28.372	-0.177	-0.177	0.000	0.000	0.000	0.000
220	A	223	LEU	0	0.094	0.045	29.043	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	224	ALA	0	-0.080	-0.056	25.361	0.000	0.000	0.000	0.000	0.000	0.000
222	A	225	GLN	0	-0.126	-0.059	24.337	-0.036	-0.036	0.000	0.000	0.000	0.000
223	A	226	ASN	0	-0.010	-0.007	24.708	-0.026	-0.026	0.000	0.000	0.000	0.000
224	A	227	GLY	0	0.009	0.028	27.077	0.019	0.019	0.000	0.000	0.000	0.000
225	A	228	GLU	-1	-0.962	-0.974	24.497	-0.084	-0.084	0.000	0.000	0.000	0.000
226	A	229	TYR	0	-0.015	-0.003	25.929	0.006	0.006	0.000	0.000	0.000	0.000
227	A	230	SER	0	0.049	0.028	26.351	0.003	0.003	0.000	0.000	0.000	0.000
228	A	231	LEU	0	-0.056	-0.014	25.712	0.006	0.006	0.000	0.000	0.000	0.000
229	A	232	LYS	1	0.845	0.904	29.200	-0.077	-0.077	0.000	0.000	0.000	0.000
230	A	233	SER	0	-0.062	-0.063	30.546	0.009	0.009	0.000	0.000	0.000	0.000
231	A	234	ALA	0	-0.034	-0.007	25.061	0.019	0.019	0.000	0.000	0.000	0.000
232	A	235	VAL	0	0.012	0.010	24.440	-0.005	-0.005	0.000	0.000	0.000	0.000
233	A	236	LYS	1	0.880	0.933	17.178	-0.303	-0.303	0.000	0.000	0.000	0.000
234	A	237	LEU	0	-0.057	-0.024	16.123	0.009	0.009	0.000	0.000	0.000	0.000
235	A	238	PRO	0	0.026	0.032	20.259	0.003	0.003	0.000	0.000	0.000	0.000
236	A	239	ASN	0	-0.013	-0.021	23.217	0.076	0.076	0.000	0.000	0.000	0.000
237	A	240	VAL	0	-0.010	-0.010	25.698	-0.022	-0.022	0.000	0.000	0.000	0.000
238	A	241	LEU	0	-0.005	0.014	26.068	0.020	0.020	0.000	0.000	0.000	0.000
239	A	242	SER	0	-0.012	0.003	24.764	-0.018	-0.018	0.000	0.000	0.000	0.000
240	A	243	VAL	0	0.001	-0.003	25.308	0.017	0.017	0.000	0.000	0.000	0.000
241	A	244	SER	0	0.007	-0.015	21.967	-0.017	-0.017	0.000	0.000	0.000	0.000
242	A	245	PRO	0	-0.023	0.002	23.864	0.000	0.000	0.000	0.000	0.000	0.000
243	A	246	LEU	0	0.033	0.011	19.915	-0.008	-0.008	0.000	0.000	0.000	0.000
244	A	247	PHE	0	0.048	-0.001	23.329	0.003	0.003	0.000	0.000	0.000	0.000
245	A	248	GLY	0	-0.006	0.000	22.656	-0.020	-0.020	0.000	0.000	0.000	0.000
246	A	249	LEU	0	0.012	0.015	23.531	0.019	0.019	0.000	0.000	0.000	0.000
247	A	250	GLY	0	0.009	0.019	23.894	-0.021	-0.021	0.000	0.000	0.000	0.000
248	A	251	ALA	0	-0.034	-0.027	20.327	0.003	0.003	0.000	0.000	0.000	0.000
249	A	252	SER	0	-0.063	-0.032	18.184	-0.052	-0.052	0.000	0.000	0.000	0.000
250	A	253	GLY	0	0.043	0.022	17.268	0.044	0.044	0.000	0.000	0.000	0.000
251	A	254	ASN	0	0.011	0.018	18.125	0.103	0.103	0.000	0.000	0.000	0.000
252	A	255	GLU	-1	-0.825	-0.923	17.583	-0.047	-0.047	0.000	0.000	0.000	0.000
253	A	256	LEU	0	0.034	0.035	17.702	0.050	0.050	0.000	0.000	0.000	0.000
254	A	257	ASN	0	-0.013	-0.029	17.928	0.090	0.090	0.000	0.000	0.000	0.000
255	A	258	GLN	0	-0.013	-0.012	13.348	-0.071	-0.071	0.000	0.000	0.000	0.000
256	A	259	VAL	0	0.081	0.053	13.379	0.090	0.090	0.000	0.000	0.000	0.000
257	A	260	ILE	0	-0.029	-0.006	15.102	0.120	0.120	0.000	0.000	0.000	0.000
258	A	261	GLU	-1	-0.854	-0.938	11.791	-0.566	-0.566	0.000	0.000	0.000	0.000
259	A	262	ASP	-1	-0.752	-0.867	9.633	0.181	0.181	0.000	0.000	0.000	0.000
260	A	263	LEU	0	0.021	0.012	11.262	0.331	0.331	0.000	0.000	0.000	0.000
261	A	264	PHE	0	-0.019	-0.020	12.937	0.108	0.108	0.000	0.000	0.000	0.000
262	A	265	LEU	0	-0.085	-0.052	6.625	0.021	0.021	0.000	0.000	0.000	0.000
263	A	266	GLN	0	0.014	-0.003	7.454	0.242	0.242	0.000	0.000	0.000	0.000
264	A	267	VAL	0	-0.013	0.017	10.806	-0.058	-0.058	0.000	0.000	0.000	0.000
265	A	268	GLN	0	-0.048	-0.020	10.734	0.199	0.199	0.000	0.000	0.000	0.000
266	A	269	LYS	1	0.875	0.929	14.492	-0.982	-0.982	0.000	0.000	0.000	0.000
267	A	270	LYS	1	0.789	0.884	17.801	-0.563	-0.563	0.000	0.000	0.000	0.000
268	A	271	LEU	0	0.018	0.020	16.150	0.038	0.038	0.000	0.000	0.000	0.000
269	A	272	VAL	0	0.005	0.021	19.060	-0.038	-0.038	0.000	0.000	0.000	0.000
270	A	273	ILE	0	-0.015	-0.014	18.925	-0.004	-0.004	0.000	0.000	0.000	0.000
271	A	274	CYS	0	-0.009	0.019	22.971	-0.004	-0.004	0.000	0.000	0.000	0.000
272	A	275	THR	0	-0.008	-0.023	24.814	-0.010	-0.010	0.000	0.000	0.000	0.000
273	A	276	PRO	0	0.041	0.033	26.851	0.002	0.002	0.000	0.000	0.000	0.000
274	A	277	TYR	0	-0.002	-0.010	28.685	-0.008	-0.008	0.000	0.000	0.000	0.000
275	A	278	PHE	0	0.019	0.031	23.177	-0.010	-0.010	0.000	0.000	0.000	0.000
276	A	279	ASN	0	-0.034	-0.050	25.558	-0.036	-0.036	0.000	0.000	0.000	0.000
277	A	280	PHE	0	0.076	0.060	19.850	-0.023	-0.023	0.000	0.000	0.000	0.000
278	A	281	PRO	0	-0.011	0.014	18.543	-0.042	-0.042	0.000	0.000	0.000	0.000
279	A	282	ARG	1	0.933	0.949	17.965	0.305	0.305	0.000	0.000	0.000	0.000
280	A	283	THR	0	-0.018	-0.007	13.675	0.001	0.001	0.000	0.000	0.000	0.000
281	A	284	LEU	0	0.067	0.027	13.616	0.014	0.014	0.000	0.000	0.000	0.000
282	A	285	GLN	0	-0.020	-0.002	15.622	0.035	0.035	0.000	0.000	0.000	0.000
283	A	286	HIS	0	0.016	0.010	9.732	-0.045	-0.045	0.000	0.000	0.000	0.000
284	A	287	LYS	1	0.842	0.923	9.579	0.515	0.515	0.000	0.000	0.000	0.000
285	A	288	ILE	0	0.048	0.031	12.075	0.167	0.167	0.000	0.000	0.000	0.000
286	A	289	ALA	0	-0.015	-0.012	14.225	0.065	0.065	0.000	0.000	0.000	0.000
287	A	290	THR	0	-0.048	-0.032	8.153	-0.017	-0.017	0.000	0.000	0.000	0.000
288	A	291	LEU	0	0.007	0.016	11.612	0.173	0.173	0.000	0.000	0.000	0.000
289	A	292	LEU	0	-0.014	0.006	13.121	0.062	0.062	0.000	0.000	0.000	0.000
290	A	293	GLU	-1	-0.915	-0.959	13.187	0.190	0.190	0.000	0.000	0.000	0.000
291	A	294	ASN	0	-0.113	-0.068	9.948	0.234	0.234	0.000	0.000	0.000	0.000
292	A	295	GLY	0	0.009	0.015	13.350	0.141	0.141	0.000	0.000	0.000	0.000
293	A	296	LYS	1	0.790	0.911	11.972	-1.622	-1.622	0.000	0.000	0.000	0.000
294	A	297	ARG	1	0.997	0.993	16.370	-0.650	-0.650	0.000	0.000	0.000	0.000
295	A	298	VAL	0	-0.022	-0.013	17.525	0.037	0.037	0.000	0.000	0.000	0.000
296	A	299	GLU	-1	-0.755	-0.837	20.292	0.225	0.225	0.000	0.000	0.000	0.000
297	A	300	ILE	0	-0.034	-0.026	21.028	-0.005	-0.005	0.000	0.000	0.000	0.000
298	A	301	ILE	0	0.025	0.019	24.657	-0.013	-0.013	0.000	0.000	0.000	0.000
299	A	302	VAL	0	-0.025	-0.001	27.350	-0.013	-0.013	0.000	0.000	0.000	0.000
300	A	303	GLY	0	0.069	0.043	29.986	0.007	0.007	0.000	0.000	0.000	0.000
301	A	304	ASP	-1	-0.802	-0.892	33.403	0.023	0.023	0.000	0.000	0.000	0.000
302	A	305	LYS	1	0.728	0.845	35.914	-0.003	-0.003	0.000	0.000	0.000	0.000
303	A	306	VAL	0	-0.032	-0.031	37.415	-0.006	-0.006	0.000	0.000	0.000	0.000
304	A	307	ALA	0	-0.007	0.028	36.831	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	308	ASN	0	-0.004	-0.019	34.718	-0.007	-0.007	0.000	0.000	0.000	0.000
306	A	309	ASP	-1	-0.773	-0.888	37.805	-0.015	-0.015	0.000	0.000	0.000	0.000
307	A	310	PHE	0	-0.061	-0.026	36.748	-0.005	-0.005	0.000	0.000	0.000	0.000
308	A	311	TYR	0	-0.012	-0.010	40.444	-0.004	-0.004	0.000	0.000	0.000	0.000
309	A	312	ILE	0	-0.054	-0.024	41.982	0.000	0.000	0.000	0.000	0.000	0.000
310	A	313	PRO	0	0.014	0.015	45.592	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	314	PRO	0	-0.026	-0.015	45.762	-0.004	-0.004	0.000	0.000	0.000	0.000
312	A	315	GLU	-1	-0.869	-0.933	48.228	-0.005	-0.005	0.000	0.000	0.000	0.000
313	A	316	GLN	0	-0.043	-0.016	49.988	0.001	0.001	0.000	0.000	0.000	0.000
314	A	317	PRO	0	-0.005	-0.003	50.674	-0.003	-0.003	0.000	0.000	0.000	0.000
315	A	318	PHE	0	0.056	0.019	43.207	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	319	LYS	1	0.960	0.976	46.603	0.036	0.036	0.000	0.000	0.000	0.000
317	A	320	MET	0	0.022	-0.001	42.391	0.001	0.001	0.000	0.000	0.000	0.000
318	A	321	ALA	0	0.023	0.006	40.903	-0.003	-0.003	0.000	0.000	0.000	0.000
319	A	322	GLY	0	0.082	0.052	40.309	0.001	0.001	0.000	0.000	0.000	0.000
320	A	323	ALA	0	-0.034	-0.031	39.433	0.004	0.004	0.000	0.000	0.000	0.000
321	A	324	LEU	0	-0.049	-0.019	34.972	-0.004	-0.004	0.000	0.000	0.000	0.000
322	A	325	PRO	0	0.030	0.020	35.066	-0.003	-0.003	0.000	0.000	0.000	0.000
323	A	326	TYR	0	0.061	0.033	35.172	0.005	0.005	0.000	0.000	0.000	0.000
324	A	327	LEU	0	-0.052	-0.009	32.085	-0.007	-0.007	0.000	0.000	0.000	0.000
325	A	328	TYR	0	-0.039	-0.032	29.830	-0.012	-0.012	0.000	0.000	0.000	0.000
326	A	329	GLU	-1	-0.710	-0.835	30.519	0.000	0.000	0.000	0.000	0.000	0.000
327	A	330	SER	0	0.004	-0.009	31.529	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	331	ASN	0	-0.122	-0.069	25.598	-0.025	-0.025	0.000	0.000	0.000	0.000
329	A	332	LEU	0	0.046	0.025	26.720	-0.004	-0.004	0.000	0.000	0.000	0.000
330	A	333	ARG	1	0.887	0.945	27.797	0.026	0.026	0.000	0.000	0.000	0.000
331	A	334	ARG	1	0.926	0.960	25.979	0.118	0.118	0.000	0.000	0.000	0.000
332	A	335	PHE	0	-0.039	-0.024	20.065	-0.011	-0.011	0.000	0.000	0.000	0.000
333	A	336	CYS	0	-0.011	-0.015	24.260	0.019	0.019	0.000	0.000	0.000	0.000
334	A	337	GLU	-1	-0.869	-0.897	26.709	-0.025	-0.025	0.000	0.000	0.000	0.000
335	A	338	LYS	1	0.879	0.944	18.503	0.095	0.095	0.000	0.000	0.000	0.000
336	A	339	PHE	0	-0.046	-0.035	17.790	-0.012	-0.012	0.000	0.000	0.000	0.000
337	A	340	GLU	-1	-0.789	-0.880	22.975	0.074	0.074	0.000	0.000	0.000	0.000
338	A	341	THR	0	0.040	0.023	23.019	0.024	0.024	0.000	0.000	0.000	0.000
339	A	342	GLN	0	0.032	0.012	18.847	-0.014	-0.014	0.000	0.000	0.000	0.000
340	A	343	ILE	0	-0.056	-0.026	23.234	0.024	0.024	0.000	0.000	0.000	0.000
341	A	344	GLU	-1	-0.960	-0.961	26.362	0.146	0.146	0.000	0.000	0.000	0.000
342	A	345	SER	0	-0.049	-0.039	24.286	0.020	0.020	0.000	0.000	0.000	0.000
343	A	346	GLY	0	0.013	0.018	26.414	0.017	0.017	0.000	0.000	0.000	0.000
344	A	347	GLN	0	-0.141	-0.069	17.600	-0.007	-0.007	0.000	0.000	0.000	0.000
345	A	348	LEU	0	-0.046	-0.030	21.260	0.031	0.031	0.000	0.000	0.000	0.000
346	A	349	VAL	0	0.006	0.004	23.072	-0.028	-0.028	0.000	0.000	0.000	0.000
347	A	350	VAL	0	0.038	0.014	25.609	0.000	0.000	0.000	0.000	0.000	0.000
348	A	351	ARG	1	0.855	0.916	27.563	-0.193	-0.193	0.000	0.000	0.000	0.000
349	A	352	LEU	0	-0.003	-0.009	30.373	-0.009	-0.009	0.000	0.000	0.000	0.000
350	A	353	TRP	0	0.022	0.011	33.124	0.000	0.000	0.000	0.000	0.000	0.000
351	A	354	ARG	1	0.857	0.891	35.222	-0.048	-0.048	0.000	0.000	0.000	0.000
352	A	355	ASP	-1	-0.800	-0.861	38.875	0.067	0.067	0.000	0.000	0.000	0.000
353	A	356	GLY	0	0.034	0.019	41.995	-0.004	-0.004	0.000	0.000	0.000	0.000
354	A	357	ASP	-1	-0.866	-0.916	43.420	0.018	0.018	0.000	0.000	0.000	0.000
355	A	358	ASN	0	0.064	0.045	41.941	-0.008	-0.008	0.000	0.000	0.000	0.000
356	A	359	THR	0	-0.063	-0.035	38.630	-0.002	-0.002	0.000	0.000	0.000	0.000
357	A	360	TYR	0	-0.019	-0.035	29.663	0.009	0.009	0.000	0.000	0.000	0.000
358	A	361	HIS	0	-0.118	-0.059	33.111	-0.022	-0.022	0.000	0.000	0.000	0.000
359	A	362	LEU	0	0.032	0.038	30.435	0.001	0.001	0.000	0.000	0.000	0.000
360	A	363	LYS	1	0.780	0.896	26.820	-0.055	-0.055	0.000	0.000	0.000	0.000
361	A	364	GLY	0	0.018	0.008	25.222	0.008	0.008	0.000	0.000	0.000	0.000
362	A	365	VAL	0	-0.009	-0.001	18.517	-0.007	-0.007	0.000	0.000	0.000	0.000
363	A	366	TRP	0	0.011	0.018	21.583	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	367	VAL	0	0.015	0.005	15.456	0.015	0.015	0.000	0.000	0.000	0.000
365	A	368	ASP	-1	-0.735	-0.866	16.672	1.025	1.025	0.000	0.000	0.000	0.000
366	A	369	ASP	-1	-0.803	-0.897	19.967	0.454	0.454	0.000	0.000	0.000	0.000
367	A	370	ARG	1	0.876	0.939	14.850	-1.051	-1.051	0.000	0.000	0.000	0.000
368	A	371	TYR	0	0.036	0.014	15.644	0.025	0.025	0.000	0.000	0.000	0.000
369	A	372	ILE	0	0.030	0.014	20.708	-0.007	-0.007	0.000	0.000	0.000	0.000
370	A	373	LEU	0	-0.022	-0.003	20.188	-0.017	-0.017	0.000	0.000	0.000	0.000
371	A	374	LEU	0	-0.018	0.000	23.189	-0.013	-0.013	0.000	0.000	0.000	0.000
372	A	375	THR	0	0.004	-0.024	23.306	-0.019	-0.019	0.000	0.000	0.000	0.000
373	A	376	GLY	0	0.000	0.000	26.513	0.006	0.006	0.000	0.000	0.000	0.000
374	A	377	ASN	0	0.067	0.044	22.030	-0.022	-0.022	0.000	0.000	0.000	0.000
375	A	378	ASN	0	-0.019	-0.027	25.483	0.031	0.031	0.000	0.000	0.000	0.000
376	A	379	LEU	0	-0.012	0.006	20.318	0.001	0.001	0.000	0.000	0.000	0.000
377	A	380	ASN	0	0.020	-0.004	22.846	-0.011	-0.011	0.000	0.000	0.000	0.000
378	A	381	PRO	0	-0.046	-0.042	22.844	-0.023	-0.023	0.000	0.000	0.000	0.000
379	A	382	ARG	1	0.710	0.823	23.895	0.120	0.120	0.000	0.000	0.000	0.000
380	A	383	ALA	0	0.081	0.053	24.054	-0.018	-0.018	0.000	0.000	0.000	0.000
381	A	384	TRP	0	-0.007	-0.010	16.627	0.009	0.009	0.000	0.000	0.000	0.000
382	A	385	ARG	1	0.870	0.933	21.503	0.326	0.326	0.000	0.000	0.000	0.000
383	A	386	LEU	0	-0.110	-0.042	24.014	-0.008	-0.008	0.000	0.000	0.000	0.000
384	A	387	ASP	-1	-0.692	-0.819	27.427	-0.137	-0.137	0.000	0.000	0.000	0.000
385	A	388	ALA	0	0.012	0.025	26.726	-0.016	-0.016	0.000	0.000	0.000	0.000
386	A	389	GLU	-1	-0.846	-0.955	24.934	-0.044	-0.044	0.000	0.000	0.000	0.000
387	A	390	ASN	0	0.036	0.013	25.733	-0.006	-0.006	0.000	0.000	0.000	0.000
388	A	391	GLY	0	-0.008	-0.001	24.437	0.003	0.003	0.000	0.000	0.000	0.000
389	A	392	LEU	0	-0.004	0.012	25.415	-0.003	-0.003	0.000	0.000	0.000	0.000
390	A	393	LEU	0	-0.018	-0.004	18.515	0.016	0.016	0.000	0.000	0.000	0.000
391	A	394	ILE	0	0.042	0.014	22.988	0.001	0.001	0.000	0.000	0.000	0.000
392	A	395	TYR	0	-0.023	-0.018	19.502	0.079	0.079	0.000	0.000	0.000	0.000
393	A	396	ASP	-1	-0.747	-0.886	22.756	0.350	0.350	0.000	0.000	0.000	0.000
394	A	397	PRO	0	-0.022	-0.005	21.784	0.025	0.025	0.000	0.000	0.000	0.000
395	A	398	GLN	0	-0.037	-0.024	23.287	0.037	0.037	0.000	0.000	0.000	0.000
396	A	399	GLN	0	-0.082	-0.025	23.529	-0.016	-0.016	0.000	0.000	0.000	0.000
397	A	400	GLN	0	0.027	0.002	27.488	-0.009	-0.009	0.000	0.000	0.000	0.000
398	A	401	LEU	0	-0.018	-0.011	28.445	-0.026	-0.026	0.000	0.000	0.000	0.000
399	A	402	LEU	0	0.000	0.007	26.767	-0.015	-0.015	0.000	0.000	0.000	0.000
400	A	403	ALA	0	0.076	0.043	29.573	-0.011	-0.011	0.000	0.000	0.000	0.000
401	A	404	GLN	0	-0.026	-0.019	32.778	-0.005	-0.005	0.000	0.000	0.000	0.000
402	A	405	VAL	0	-0.005	-0.002	26.807	-0.014	-0.014	0.000	0.000	0.000	0.000
403	A	406	GLU	-1	-0.908	-0.966	29.733	0.304	0.304	0.000	0.000	0.000	0.000
404	A	407	LYS	1	0.945	0.978	31.485	-0.168	-0.168	0.000	0.000	0.000	0.000
405	A	408	GLU	-1	-0.759	-0.870	30.338	0.172	0.172	0.000	0.000	0.000	0.000
406	A	409	GLN	0	0.041	0.004	25.722	-0.008	-0.008	0.000	0.000	0.000	0.000
407	A	410	ASN	0	-0.025	-0.018	31.357	-0.005	-0.005	0.000	0.000	0.000	0.000
408	A	411	GLN	0	-0.023	0.000	34.417	-0.014	-0.014	0.000	0.000	0.000	0.000
409	A	412	ILE	0	-0.018	-0.006	30.705	-0.010	-0.010	0.000	0.000	0.000	0.000
410	A	413	ARG	1	0.781	0.855	27.502	-0.264	-0.264	0.000	0.000	0.000	0.000
411	A	414	GLN	0	0.026	0.049	33.965	0.001	0.001	0.000	0.000	0.000	0.000
412	A	415	HIS	0	0.008	0.015	37.541	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	416	THR	0	-0.070	-0.051	32.596	-0.003	-0.003	0.000	0.000	0.000	0.000
414	A	417	LYS	1	0.935	0.967	35.027	-0.072	-0.072	0.000	0.000	0.000	0.000
415	A	418	VAL	0	0.008	0.003	30.437	-0.002	-0.002	0.000	0.000	0.000	0.000
416	A	419	LEU	0	-0.030	-0.014	29.465	-0.009	-0.009	0.000	0.000	0.000	0.000
417	A	420	LYS	1	0.814	0.871	31.233	-0.082	-0.082	0.000	0.000	0.000	0.000
418	A	421	HIS	0	0.061	0.034	31.492	0.003	0.003	0.000	0.000	0.000	0.000
419	A	422	TYR	0	-0.024	-0.029	29.763	-0.003	-0.003	0.000	0.000	0.000	0.000
420	A	423	THR	0	-0.078	-0.064	31.672	-0.010	-0.010	0.000	0.000	0.000	0.000
421	A	424	GLU	-1	-0.809	-0.869	34.792	0.077	0.077	0.000	0.000	0.000	0.000
422	A	425	LEU	0	-0.032	-0.005	31.541	-0.003	-0.003	0.000	0.000	0.000	0.000
423	A	426	GLU	-1	-0.784	-0.887	35.712	-0.009	-0.009	0.000	0.000	0.000	0.000
424	A	427	GLU	-1	-0.849	-0.919	36.575	-0.058	-0.058	0.000	0.000	0.000	0.000
425	A	428	LEU	0	-0.018	-0.024	36.760	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	429	ASN	0	-0.055	-0.034	38.907	0.006	0.006	0.000	0.000	0.000	0.000
427	A	430	GLN	0	0.005	0.000	40.660	0.007	0.007	0.000	0.000	0.000	0.000
428	A	431	TYR	0	-0.045	-0.021	36.196	-0.004	-0.004	0.000	0.000	0.000	0.000
429	A	432	PRO	0	0.091	0.044	42.657	-0.003	-0.003	0.000	0.000	0.000	0.000
430	A	433	GLU	-1	-0.750	-0.856	44.954	-0.058	-0.058	0.000	0.000	0.000	0.000
431	A	434	PRO	0	0.001	-0.007	46.112	-0.006	-0.006	0.000	0.000	0.000	0.000
432	A	435	VAL	0	0.019	0.018	40.722	-0.008	-0.008	0.000	0.000	0.000	0.000
433	A	436	GLN	0	0.014	0.006	41.737	-0.015	-0.015	0.000	0.000	0.000	0.000
434	A	437	LYS	1	0.771	0.856	42.098	0.049	0.049	0.000	0.000	0.000	0.000
435	A	438	LEU	0	-0.018	0.004	41.066	-0.008	-0.008	0.000	0.000	0.000	0.000
436	A	439	LEU	0	0.055	0.021	36.439	-0.012	-0.012	0.000	0.000	0.000	0.000
437	A	440	LYS	1	0.944	0.975	37.952	0.055	0.055	0.000	0.000	0.000	0.000
438	A	441	LYS	1	0.899	0.958	39.646	0.078	0.078	0.000	0.000	0.000	0.000
439	A	442	PHE	0	0.046	0.008	36.651	-0.011	-0.011	0.000	0.000	0.000	0.000
440	A	443	ALA	0	0.027	0.032	34.804	-0.015	-0.015	0.000	0.000	0.000	0.000
441	A	444	ARG	1	0.917	0.949	35.174	0.095	0.095	0.000	0.000	0.000	0.000
442	A	445	ILE	0	0.016	0.009	36.871	-0.011	-0.011	0.000	0.000	0.000	0.000
443	A	446	LYS	1	0.851	0.929	31.310	0.188	0.188	0.000	0.000	0.000	0.000
444	A	447	ALA	0	0.066	0.036	32.864	-0.010	-0.010	0.000	0.000	0.000	0.000
445	A	448	ASP	-1	-0.735	-0.866	31.363	-0.170	-0.170	0.000	0.000	0.000	0.000
446	A	449	LYS	1	0.832	0.908	27.965	0.199	0.199	0.000	0.000	0.000	0.000
447	A	450	LEU	0	0.033	0.012	29.320	-0.009	-0.009	0.000	0.000	0.000	0.000
448	A	451	VAL	0	0.019	0.006	31.305	-0.001	-0.001	0.000	0.000	0.000	0.000
449	A	452	LYS	1	0.839	0.919	27.154	0.153	0.153	0.000	0.000	0.000	0.000
450	A	453	MET	0	-0.048	-0.019	25.865	-0.013	-0.013	0.000	0.000	0.000	0.000
451	A	454	ILE	0	0.010	0.016	27.895	-0.009	-0.009	0.000	0.000	0.000	0.000
452	A	455	LEU	0	0.036	0.042	30.082	0.007	0.007	0.000	0.000	0.000	0.000

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