FMO DATABASE

FMODB ID: LJV69

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	452
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9370484.651391
FMO2-HF: Nuclear repulsion	9188526.097103
FMO2-HF: Total energy	-181958.554288
FMO2-MP2: Total energy	-182500.508732

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.
-38.078	-35.247	13.051	-7.066	-8.818	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 : 0.047 / q_NPA : 0.008

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	0.051	0.016	2.997	-1.362	1.449	0.296	-1.253	-1.855	0.007
4	A	7	LYS	1	0.937	0.973	1.811	-37.973	-38.341	12.750	-5.671	-6.712	0.059
5	A	8	ARG	1	0.882	0.924	3.574	-0.501	-0.113	0.005	-0.142	-0.251	0.000
6	A	9	ALA	0	-0.027	0.001	5.614	-0.083	-0.083	0.000	0.000	0.000	0.000
7	A	10	GLU	-1	-0.902	-0.956	7.571	2.361	2.361	0.000	0.000	0.000	0.000
8	A	11	GLN	0	-0.030	-0.011	6.461	-0.845	-0.845	0.000	0.000	0.000	0.000
9	A	12	ASN	0	-0.055	-0.047	9.571	-0.193	-0.193	0.000	0.000	0.000	0.000
10	A	13	LEU	0	-0.011	-0.001	11.597	-0.094	-0.094	0.000	0.000	0.000	0.000
11	A	14	ASN	0	0.002	-0.002	12.319	-0.199	-0.199	0.000	0.000	0.000	0.000
12	A	15	ASN	0	-0.051	-0.032	13.175	-0.033	-0.033	0.000	0.000	0.000	0.000
13	A	16	LEU	0	0.009	0.016	15.810	-0.078	-0.078	0.000	0.000	0.000	0.000
14	A	17	PRO	0	0.004	0.019	18.339	0.053	0.053	0.000	0.000	0.000	0.000
15	A	18	PHE	0	-0.007	0.003	18.973	-0.014	-0.014	0.000	0.000	0.000	0.000
16	A	19	LEU	0	0.043	0.024	24.080	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	20	ALA	0	-0.022	-0.012	27.852	0.010	0.010	0.000	0.000	0.000	0.000
18	A	21	LEU	0	-0.018	-0.024	29.412	-0.025	-0.025	0.000	0.000	0.000	0.000
19	A	22	GLN	0	0.011	-0.002	31.591	0.010	0.010	0.000	0.000	0.000	0.000
20	A	23	ALA	0	0.041	0.003	33.619	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	24	GLU	-1	-0.953	-0.975	34.506	0.159	0.159	0.000	0.000	0.000	0.000
22	A	25	GLN	0	-0.015	0.010	35.143	0.001	0.001	0.000	0.000	0.000	0.000
23	A	26	ILE	0	-0.021	-0.014	30.822	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	27	GLU	-1	-0.902	-0.948	35.050	0.122	0.122	0.000	0.000	0.000	0.000
25	A	28	PHE	0	-0.069	-0.039	29.706	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	29	LEU	0	0.004	0.007	35.524	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	30	GLY	0	-0.005	-0.011	37.187	0.004	0.004	0.000	0.000	0.000	0.000
28	A	31	SER	0	-0.057	-0.046	39.324	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	32	SER	0	0.045	0.020	40.639	0.002	0.002	0.000	0.000	0.000	0.000
30	A	33	ALA	0	0.066	0.036	41.708	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	34	GLU	-1	-0.841	-0.919	41.964	0.097	0.097	0.000	0.000	0.000	0.000
32	A	35	PHE	0	0.022	0.004	38.709	0.000	0.000	0.000	0.000	0.000	0.000
33	A	36	LYS	1	0.817	0.885	41.886	-0.032	-0.032	0.000	0.000	0.000	0.000
34	A	37	THR	0	-0.014	-0.009	45.175	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	38	GLN	0	-0.004	-0.017	42.246	0.001	0.001	0.000	0.000	0.000	0.000
36	A	39	ILE	0	-0.020	-0.004	41.655	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	40	ILE	0	-0.012	0.002	44.605	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	41	GLU	-1	-0.889	-0.937	47.048	0.067	0.067	0.000	0.000	0.000	0.000
39	A	42	LEU	0	-0.012	0.002	41.662	0.001	0.001	0.000	0.000	0.000	0.000
40	A	43	ILE	0	-0.026	-0.009	45.922	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	44	ARG	1	0.808	0.857	47.802	-0.037	-0.037	0.000	0.000	0.000	0.000
42	A	45	ASN	0	-0.098	-0.063	48.489	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	46	ALA	0	-0.022	0.013	46.906	0.003	0.003	0.000	0.000	0.000	0.000
44	A	47	LYS	1	0.883	0.915	48.062	-0.051	-0.051	0.000	0.000	0.000	0.000
45	A	48	LYS	1	0.877	0.932	46.203	-0.052	-0.052	0.000	0.000	0.000	0.000
46	A	49	ARG	1	0.832	0.907	39.186	-0.055	-0.055	0.000	0.000	0.000	0.000
47	A	50	ILE	0	0.003	0.007	43.541	0.006	0.006	0.000	0.000	0.000	0.000
48	A	51	TYR	0	-0.019	-0.021	39.125	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	52	VAL	0	0.010	0.014	39.230	0.008	0.008	0.000	0.000	0.000	0.000
50	A	53	THR	0	-0.027	0.013	34.863	-0.010	-0.010	0.000	0.000	0.000	0.000
51	A	54	ALA	0	0.048	0.004	36.403	0.008	0.008	0.000	0.000	0.000	0.000
52	A	55	LEU	0	-0.017	0.007	34.802	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	56	TYR	0	-0.044	-0.048	37.078	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	57	TRP	0	0.044	0.017	40.834	0.006	0.006	0.000	0.000	0.000	0.000
55	A	58	GLN	0	-0.002	0.002	43.966	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	59	LYS	1	0.980	0.997	46.384	0.025	0.025	0.000	0.000	0.000	0.000
57	A	60	ASP	-1	-0.873	-0.939	47.748	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	61	GLU	-1	-0.794	-0.907	50.946	0.001	0.001	0.000	0.000	0.000	0.000
59	A	62	ALA	0	0.012	0.021	47.432	0.002	0.002	0.000	0.000	0.000	0.000
60	A	63	GLY	0	0.019	-0.004	47.645	0.002	0.002	0.000	0.000	0.000	0.000
61	A	64	GLN	0	-0.035	-0.056	48.537	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	65	GLU	-1	-0.780	-0.850	51.229	0.025	0.025	0.000	0.000	0.000	0.000
63	A	66	ILE	0	-0.035	-0.027	45.769	0.002	0.002	0.000	0.000	0.000	0.000
64	A	67	LEU	0	-0.033	-0.009	49.209	0.001	0.001	0.000	0.000	0.000	0.000
65	A	68	ASP	-1	-0.790	-0.887	50.489	0.006	0.006	0.000	0.000	0.000	0.000
66	A	69	GLU	-1	-0.825	-0.887	50.377	0.030	0.030	0.000	0.000	0.000	0.000
67	A	70	ILE	0	-0.032	-0.010	46.559	0.001	0.001	0.000	0.000	0.000	0.000
68	A	71	TYR	0	0.036	-0.011	50.622	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	72	ARG	1	0.885	0.970	53.909	-0.022	-0.022	0.000	0.000	0.000	0.000
70	A	73	VAL	0	0.051	0.040	51.117	0.000	0.000	0.000	0.000	0.000	0.000
71	A	74	LYS	1	0.887	0.963	51.424	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	75	GLN	0	-0.055	-0.029	53.667	0.001	0.001	0.000	0.000	0.000	0.000
73	A	76	GLU	-1	-0.926	-0.974	56.731	0.024	0.024	0.000	0.000	0.000	0.000
74	A	77	ASN	0	-0.117	-0.062	53.417	0.004	0.004	0.000	0.000	0.000	0.000
75	A	78	PRO	0	0.051	0.013	53.876	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	79	HIS	0	-0.015	-0.014	52.754	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	80	LEU	0	-0.039	0.010	48.352	0.000	0.000	0.000	0.000	0.000	0.000
78	A	81	ASP	-1	-0.822	-0.878	44.559	0.001	0.001	0.000	0.000	0.000	0.000
79	A	82	VAL	0	0.019	0.001	45.812	0.004	0.004	0.000	0.000	0.000	0.000
80	A	83	LYS	1	0.847	0.923	42.387	0.001	0.001	0.000	0.000	0.000	0.000
81	A	84	VAL	0	0.022	0.024	42.032	0.004	0.004	0.000	0.000	0.000	0.000
82	A	85	LEU	0	-0.013	-0.011	37.363	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	86	ILE	0	-0.002	-0.004	38.856	0.004	0.004	0.000	0.000	0.000	0.000
84	A	87	ASP	-1	-0.793	-0.912	36.544	-0.098	-0.098	0.000	0.000	0.000	0.000
85	A	88	TRP	0	0.021	-0.005	38.636	0.003	0.003	0.000	0.000	0.000	0.000
86	A	89	HIS	0	-0.096	-0.058	37.816	0.006	0.006	0.000	0.000	0.000	0.000
87	A	90	ARG	1	0.875	0.955	39.351	0.051	0.051	0.000	0.000	0.000	0.000
88	A	91	ALA	0	0.027	0.012	41.378	0.005	0.005	0.000	0.000	0.000	0.000
89	A	92	GLN	0	-0.031	-0.013	44.250	0.006	0.006	0.000	0.000	0.000	0.000
90	A	93	ARG	1	0.829	0.909	39.633	0.071	0.071	0.000	0.000	0.000	0.000
91	A	94	ASN	0	-0.002	0.001	46.280	0.003	0.003	0.000	0.000	0.000	0.000
92	A	95	LEU	0	0.013	-0.005	43.433	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	96	LEU	0	-0.023	-0.003	42.957	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	97	GLY	0	-0.019	-0.027	43.943	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	98	ALA	0	-0.027	-0.014	46.616	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	99	GLU	-1	-0.819	-0.891	50.049	-0.028	-0.028	0.000	0.000	0.000	0.000
97	A	100	LYS	1	0.812	0.878	52.607	0.026	0.026	0.000	0.000	0.000	0.000
98	A	101	SER	0	0.017	0.039	53.214	0.003	0.003	0.000	0.000	0.000	0.000
99	A	102	ALA	0	0.042	0.039	53.122	0.001	0.001	0.000	0.000	0.000	0.000
100	A	103	THR	0	-0.064	-0.036	48.343	0.000	0.000	0.000	0.000	0.000	0.000
101	A	104	ASN	0	0.023	-0.004	44.912	0.004	0.004	0.000	0.000	0.000	0.000
102	A	105	ALA	0	0.040	0.024	47.369	0.003	0.003	0.000	0.000	0.000	0.000
103	A	106	ASP	-1	-0.829	-0.915	48.985	-0.042	-0.042	0.000	0.000	0.000	0.000
104	A	107	TRP	0	-0.043	-0.013	48.490	0.001	0.001	0.000	0.000	0.000	0.000
105	A	108	TYR	0	-0.004	-0.037	45.424	0.000	0.000	0.000	0.000	0.000	0.000
106	A	109	CYS	0	-0.011	0.003	51.267	0.002	0.002	0.000	0.000	0.000	0.000
107	A	110	GLU	-1	-0.971	-0.981	53.766	-0.017	-0.017	0.000	0.000	0.000	0.000
108	A	111	GLN	0	0.018	0.023	53.382	0.005	0.005	0.000	0.000	0.000	0.000
109	A	112	ARG	1	0.832	0.937	52.258	0.025	0.025	0.000	0.000	0.000	0.000
110	A	113	GLN	0	-0.051	-0.038	55.462	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	114	THR	0	-0.051	-0.018	58.672	0.001	0.001	0.000	0.000	0.000	0.000
112	A	115	TYR	0	-0.069	-0.066	55.400	0.002	0.002	0.000	0.000	0.000	0.000
113	A	116	GLN	0	-0.077	-0.008	59.102	0.001	0.001	0.000	0.000	0.000	0.000
114	A	117	LEU	0	0.005	-0.005	54.571	0.002	0.002	0.000	0.000	0.000	0.000
115	A	118	PRO	0	0.000	-0.010	58.898	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	119	ASP	-1	-0.926	-0.965	54.994	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	120	ASP	-1	-0.901	-0.939	56.662	-0.021	-0.021	0.000	0.000	0.000	0.000
118	A	121	PRO	0	-0.002	0.014	51.445	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	122	ASN	0	-0.037	-0.027	49.004	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	123	MET	0	0.006	0.009	47.738	0.003	0.003	0.000	0.000	0.000	0.000
121	A	124	PHE	0	0.000	-0.001	45.209	0.001	0.001	0.000	0.000	0.000	0.000
122	A	125	PHE	0	0.023	0.012	42.294	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	126	GLY	0	-0.008	-0.012	41.585	0.001	0.001	0.000	0.000	0.000	0.000
124	A	127	VAL	0	0.046	0.015	35.415	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	128	PRO	0	-0.025	-0.006	37.446	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	129	ILE	0	0.085	0.054	30.905	-0.011	-0.011	0.000	0.000	0.000	0.000
127	A	130	ASN	0	-0.011	-0.012	31.438	-0.019	-0.019	0.000	0.000	0.000	0.000
128	A	131	THR	0	-0.019	0.005	34.523	0.013	0.013	0.000	0.000	0.000	0.000
129	A	132	ARG	1	0.925	0.952	36.366	0.147	0.147	0.000	0.000	0.000	0.000
130	A	133	GLU	-1	-0.679	-0.823	35.727	-0.099	-0.099	0.000	0.000	0.000	0.000
131	A	134	VAL	0	-0.014	-0.016	34.075	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	135	PHE	0	-0.076	-0.059	31.235	-0.011	-0.011	0.000	0.000	0.000	0.000
133	A	136	GLY	0	0.015	0.017	31.139	-0.019	-0.019	0.000	0.000	0.000	0.000
134	A	137	VAL	0	-0.043	-0.014	31.782	0.006	0.006	0.000	0.000	0.000	0.000
135	A	138	LEU	0	0.024	0.000	31.676	-0.008	-0.008	0.000	0.000	0.000	0.000
136	A	139	HIS	0	-0.051	-0.022	29.601	0.022	0.022	0.000	0.000	0.000	0.000
137	A	140	VAL	0	-0.012	-0.002	29.488	0.011	0.011	0.000	0.000	0.000	0.000
138	A	141	LYS	1	0.859	0.949	30.614	0.013	0.013	0.000	0.000	0.000	0.000
139	A	142	GLY	0	0.074	0.035	32.168	0.006	0.006	0.000	0.000	0.000	0.000
140	A	143	PHE	0	-0.050	-0.019	34.438	-0.011	-0.011	0.000	0.000	0.000	0.000
141	A	144	VAL	0	-0.001	-0.006	36.495	0.011	0.011	0.000	0.000	0.000	0.000
142	A	145	PHE	0	0.051	0.015	39.087	-0.008	-0.008	0.000	0.000	0.000	0.000
143	A	146	ASP	-1	-0.743	-0.854	42.233	0.055	0.055	0.000	0.000	0.000	0.000
144	A	147	ASP	-1	-0.863	-0.938	39.824	0.073	0.073	0.000	0.000	0.000	0.000
145	A	148	THR	0	-0.040	-0.037	38.833	0.013	0.013	0.000	0.000	0.000	0.000
146	A	149	VAL	0	-0.006	0.003	33.328	-0.011	-0.011	0.000	0.000	0.000	0.000
147	A	150	LEU	0	-0.008	0.002	36.663	0.010	0.010	0.000	0.000	0.000	0.000
148	A	151	TYR	0	-0.014	-0.022	28.484	-0.008	-0.008	0.000	0.000	0.000	0.000
149	A	152	SER	0	0.039	-0.002	33.334	0.006	0.006	0.000	0.000	0.000	0.000
150	A	153	GLY	0	-0.044	-0.022	32.517	-0.009	-0.009	0.000	0.000	0.000	0.000
151	A	154	ALA	0	-0.043	-0.011	33.122	-0.014	-0.014	0.000	0.000	0.000	0.000
152	A	155	SER	0	-0.033	-0.017	36.840	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	156	ILE	0	0.031	0.034	39.167	0.006	0.006	0.000	0.000	0.000	0.000
154	A	157	ASN	0	0.001	-0.003	42.019	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	158	ASN	0	0.062	0.003	44.894	0.007	0.007	0.000	0.000	0.000	0.000
156	A	159	VAL	0	-0.045	-0.009	42.070	0.004	0.004	0.000	0.000	0.000	0.000
157	A	160	TYR	0	-0.018	-0.025	36.144	0.002	0.002	0.000	0.000	0.000	0.000
158	A	161	LEU	0	0.004	0.001	41.634	0.007	0.007	0.000	0.000	0.000	0.000
159	A	162	HIS	0	-0.060	-0.014	44.464	0.007	0.007	0.000	0.000	0.000	0.000
160	A	163	GLN	0	0.002	0.023	46.168	0.004	0.004	0.000	0.000	0.000	0.000
161	A	164	PHE	0	-0.018	-0.021	49.215	0.000	0.000	0.000	0.000	0.000	0.000
162	A	165	GLU	-1	-0.898	-0.942	49.986	0.032	0.032	0.000	0.000	0.000	0.000
163	A	166	LYS	1	0.888	0.962	44.664	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	167	TYR	0	-0.053	-0.064	39.874	0.001	0.001	0.000	0.000	0.000	0.000
165	A	168	ARG	1	0.845	0.909	35.912	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	169	TYR	0	-0.016	-0.004	35.700	0.004	0.004	0.000	0.000	0.000	0.000
167	A	170	ASP	-1	-0.741	-0.882	33.442	0.044	0.044	0.000	0.000	0.000	0.000
168	A	171	ARG	1	0.747	0.839	27.078	-0.157	-0.157	0.000	0.000	0.000	0.000
169	A	172	TYR	0	0.060	0.020	33.657	-0.012	-0.012	0.000	0.000	0.000	0.000
170	A	173	GLN	0	-0.015	0.010	31.106	0.002	0.002	0.000	0.000	0.000	0.000
171	A	174	LYS	1	0.948	0.989	34.298	-0.110	-0.110	0.000	0.000	0.000	0.000
172	A	175	ILE	0	0.015	0.001	31.140	0.013	0.013	0.000	0.000	0.000	0.000
173	A	176	THR	0	0.000	0.020	35.427	-0.010	-0.010	0.000	0.000	0.000	0.000
174	A	177	HIS	0	0.032	0.000	33.439	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	178	ALA	0	0.071	0.037	35.851	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	179	GLU	-1	-0.712	-0.782	31.846	0.125	0.125	0.000	0.000	0.000	0.000
177	A	180	LEU	0	-0.004	0.005	29.841	-0.007	-0.007	0.000	0.000	0.000	0.000
178	A	181	ALA	0	-0.011	-0.008	32.791	-0.012	-0.012	0.000	0.000	0.000	0.000
179	A	182	ASP	-1	-0.864	-0.935	35.741	0.054	0.054	0.000	0.000	0.000	0.000
180	A	183	SER	0	-0.067	-0.024	30.133	-0.014	-0.014	0.000	0.000	0.000	0.000
181	A	184	MET	0	-0.037	-0.037	31.017	-0.010	-0.010	0.000	0.000	0.000	0.000
182	A	185	VAL	0	0.021	0.011	33.332	-0.013	-0.013	0.000	0.000	0.000	0.000
183	A	186	ASN	0	0.011	0.000	34.106	-0.013	-0.013	0.000	0.000	0.000	0.000
184	A	187	PHE	0	-0.001	0.030	28.909	-0.011	-0.011	0.000	0.000	0.000	0.000
185	A	188	ILE	0	-0.038	-0.018	33.015	-0.015	-0.015	0.000	0.000	0.000	0.000
186	A	189	ASN	0	-0.081	-0.078	35.736	-0.014	-0.014	0.000	0.000	0.000	0.000
187	A	190	ASP	-1	-0.917	-0.941	34.015	-0.023	-0.023	0.000	0.000	0.000	0.000
188	A	191	TYR	0	0.003	-0.005	29.592	-0.008	-0.008	0.000	0.000	0.000	0.000
189	A	192	LEU	0	-0.087	-0.038	32.290	-0.011	-0.011	0.000	0.000	0.000	0.000
190	A	193	LEU	0	0.003	0.006	35.183	-0.008	-0.008	0.000	0.000	0.000	0.000
191	A	194	ASP	-1	-0.778	-0.874	37.108	-0.093	-0.093	0.000	0.000	0.000	0.000
192	A	195	PHE	0	-0.022	-0.027	39.015	-0.005	-0.005	0.000	0.000	0.000	0.000
193	A	196	SER	0	-0.043	0.000	40.171	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	197	ALA	0	-0.073	-0.062	38.212	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	198	VAL	0	-0.047	-0.010	38.556	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	199	TYR	0	-0.006	-0.007	41.244	0.005	0.005	0.000	0.000	0.000	0.000
197	A	200	PRO	0	0.048	0.034	44.754	0.001	0.001	0.000	0.000	0.000	0.000
198	A	201	LEU	0	-0.057	-0.067	43.525	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	202	ASP	-1	-0.794	-0.902	47.632	-0.027	-0.027	0.000	0.000	0.000	0.000
200	A	203	VAL	0	0.037	0.023	50.662	0.002	0.002	0.000	0.000	0.000	0.000
201	A	204	THR	0	0.033	-0.006	53.155	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	205	ASN	0	-0.071	-0.033	54.125	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	206	ARG	1	0.849	0.938	47.716	0.048	0.048	0.000	0.000	0.000	0.000
204	A	207	PRO	0	0.024	0.035	46.534	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	208	ARG	1	0.976	0.963	47.562	0.069	0.069	0.000	0.000	0.000	0.000
206	A	209	THR	0	0.013	0.006	41.866	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	210	LYS	1	0.916	0.944	43.572	0.092	0.092	0.000	0.000	0.000	0.000
208	A	211	GLU	-1	-0.908	-0.954	45.512	-0.085	-0.085	0.000	0.000	0.000	0.000
209	A	212	ILE	0	0.087	0.073	42.293	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	213	ARG	1	0.941	0.970	39.814	0.146	0.146	0.000	0.000	0.000	0.000
211	A	214	GLY	0	-0.075	-0.048	38.912	-0.009	-0.009	0.000	0.000	0.000	0.000
212	A	215	ASN	0	0.074	0.037	38.269	-0.008	-0.008	0.000	0.000	0.000	0.000
213	A	216	ILE	0	0.051	0.043	35.946	-0.005	-0.005	0.000	0.000	0.000	0.000
214	A	217	ARG	1	0.876	0.933	34.264	0.175	0.175	0.000	0.000	0.000	0.000
215	A	218	ALA	0	-0.022	-0.007	33.236	-0.014	-0.014	0.000	0.000	0.000	0.000
216	A	219	TYR	0	0.054	0.013	33.390	-0.012	-0.012	0.000	0.000	0.000	0.000
217	A	220	ARG	1	0.827	0.909	27.474	0.219	0.219	0.000	0.000	0.000	0.000
218	A	221	LYS	1	0.887	0.932	28.443	0.250	0.250	0.000	0.000	0.000	0.000
219	A	222	ASP	-1	-0.875	-0.928	28.272	-0.161	-0.161	0.000	0.000	0.000	0.000
220	A	223	LEU	0	0.079	0.043	28.968	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	224	ALA	0	-0.085	-0.055	25.171	0.000	0.000	0.000	0.000	0.000	0.000
222	A	225	GLN	0	-0.120	-0.054	24.250	-0.013	-0.013	0.000	0.000	0.000	0.000
223	A	226	ASN	0	-0.038	-0.024	24.655	-0.014	-0.014	0.000	0.000	0.000	0.000
224	A	227	GLY	0	0.004	0.024	27.030	0.019	0.019	0.000	0.000	0.000	0.000
225	A	228	GLU	-1	-0.956	-0.975	24.027	-0.072	-0.072	0.000	0.000	0.000	0.000
226	A	229	TYR	0	-0.010	0.006	25.941	0.004	0.004	0.000	0.000	0.000	0.000
227	A	230	SER	0	0.043	0.023	26.375	0.005	0.005	0.000	0.000	0.000	0.000
228	A	231	LEU	0	-0.048	-0.021	25.680	0.005	0.005	0.000	0.000	0.000	0.000
229	A	232	LYS	1	0.927	0.948	29.233	-0.072	-0.072	0.000	0.000	0.000	0.000
230	A	233	SER	0	-0.101	-0.114	30.586	0.004	0.004	0.000	0.000	0.000	0.000
231	A	234	ALA	0	-0.039	-0.009	25.058	0.018	0.018	0.000	0.000	0.000	0.000
232	A	235	VAL	0	0.004	0.009	24.250	-0.006	-0.006	0.000	0.000	0.000	0.000
233	A	236	LYS	1	0.908	0.959	17.594	-0.334	-0.334	0.000	0.000	0.000	0.000
234	A	237	LEU	0	-0.052	-0.023	16.473	0.008	0.008	0.000	0.000	0.000	0.000
235	A	238	PRO	0	0.025	0.031	20.318	0.001	0.001	0.000	0.000	0.000	0.000
236	A	239	ASN	0	-0.013	-0.020	23.286	0.073	0.073	0.000	0.000	0.000	0.000
237	A	240	VAL	0	-0.018	-0.011	25.768	-0.023	-0.023	0.000	0.000	0.000	0.000
238	A	241	LEU	0	-0.006	0.011	26.140	0.020	0.020	0.000	0.000	0.000	0.000
239	A	242	SER	0	-0.025	-0.001	24.851	-0.019	-0.019	0.000	0.000	0.000	0.000
240	A	243	VAL	0	0.007	-0.002	25.351	0.016	0.016	0.000	0.000	0.000	0.000
241	A	244	SER	0	0.010	-0.022	22.024	-0.015	-0.015	0.000	0.000	0.000	0.000
242	A	245	PRO	0	-0.018	0.006	23.915	0.000	0.000	0.000	0.000	0.000	0.000
243	A	246	LEU	0	0.023	0.005	19.941	-0.009	-0.009	0.000	0.000	0.000	0.000
244	A	247	PHE	0	0.051	0.002	23.330	0.001	0.001	0.000	0.000	0.000	0.000
245	A	248	GLY	0	-0.002	0.000	22.713	-0.018	-0.018	0.000	0.000	0.000	0.000
246	A	249	LEU	0	0.000	0.010	23.531	0.017	0.017	0.000	0.000	0.000	0.000
247	A	250	GLY	0	0.002	0.016	23.727	-0.021	-0.021	0.000	0.000	0.000	0.000
248	A	251	ALA	0	-0.032	-0.029	20.067	0.002	0.002	0.000	0.000	0.000	0.000
249	A	252	SER	0	-0.065	-0.032	18.027	-0.054	-0.054	0.000	0.000	0.000	0.000
250	A	253	GLY	0	0.018	0.006	17.150	0.041	0.041	0.000	0.000	0.000	0.000
251	A	254	ASN	0	0.029	0.029	18.042	0.099	0.099	0.000	0.000	0.000	0.000
252	A	255	GLU	-1	-0.815	-0.910	17.578	-0.032	-0.032	0.000	0.000	0.000	0.000
253	A	256	LEU	0	0.035	0.031	17.702	0.050	0.050	0.000	0.000	0.000	0.000
254	A	257	ASN	0	-0.024	-0.030	17.781	0.093	0.093	0.000	0.000	0.000	0.000
255	A	258	GLN	0	0.031	0.009	13.138	0.005	0.005	0.000	0.000	0.000	0.000
256	A	259	VAL	0	0.061	0.045	13.379	0.099	0.099	0.000	0.000	0.000	0.000
257	A	260	ILE	0	-0.030	-0.009	15.102	0.119	0.119	0.000	0.000	0.000	0.000
258	A	261	GLU	-1	-0.951	-0.996	11.829	-0.527	-0.527	0.000	0.000	0.000	0.000
259	A	262	ASP	-1	-0.748	-0.871	9.802	0.198	0.198	0.000	0.000	0.000	0.000
260	A	263	LEU	0	0.020	0.013	11.262	0.324	0.324	0.000	0.000	0.000	0.000
261	A	264	PHE	0	-0.019	-0.022	12.990	0.103	0.103	0.000	0.000	0.000	0.000
262	A	265	LEU	0	-0.099	-0.061	6.492	0.015	0.015	0.000	0.000	0.000	0.000
263	A	266	GLN	0	0.023	0.009	7.576	0.191	0.191	0.000	0.000	0.000	0.000
264	A	267	VAL	0	-0.015	0.041	10.806	-0.053	-0.053	0.000	0.000	0.000	0.000
265	A	268	GLN	0	-0.095	-0.060	11.061	0.217	0.217	0.000	0.000	0.000	0.000
266	A	269	LYS	1	0.855	0.920	14.492	-0.901	-0.901	0.000	0.000	0.000	0.000
267	A	270	LYS	1	0.874	0.927	17.801	-0.539	-0.539	0.000	0.000	0.000	0.000
268	A	271	LEU	0	0.024	0.030	16.480	0.037	0.037	0.000	0.000	0.000	0.000
269	A	272	VAL	0	0.006	0.022	19.132	-0.038	-0.038	0.000	0.000	0.000	0.000
270	A	273	ILE	0	-0.020	-0.013	18.960	-0.004	-0.004	0.000	0.000	0.000	0.000
271	A	274	CYS	0	0.002	0.020	23.048	-0.004	-0.004	0.000	0.000	0.000	0.000
272	A	275	THR	0	-0.012	-0.021	24.837	-0.011	-0.011	0.000	0.000	0.000	0.000
273	A	276	PRO	0	0.039	0.031	26.928	0.002	0.002	0.000	0.000	0.000	0.000
274	A	277	TYR	0	0.003	-0.010	28.749	-0.007	-0.007	0.000	0.000	0.000	0.000
275	A	278	PHE	0	0.031	0.035	23.256	-0.011	-0.011	0.000	0.000	0.000	0.000
276	A	279	ASN	0	-0.044	-0.045	25.638	-0.037	-0.037	0.000	0.000	0.000	0.000
277	A	280	PHE	0	0.092	0.065	19.914	-0.023	-0.023	0.000	0.000	0.000	0.000
278	A	281	PRO	0	0.009	0.027	18.699	-0.044	-0.044	0.000	0.000	0.000	0.000
279	A	282	ARG	1	0.929	0.948	17.776	0.332	0.332	0.000	0.000	0.000	0.000
280	A	283	THR	0	0.026	0.026	13.426	-0.014	-0.014	0.000	0.000	0.000	0.000
281	A	284	LEU	0	0.080	0.032	13.681	0.008	0.008	0.000	0.000	0.000	0.000
282	A	285	GLN	0	-0.055	-0.020	15.689	0.040	0.040	0.000	0.000	0.000	0.000
283	A	286	HIS	0	-0.018	-0.007	10.139	-0.109	-0.109	0.000	0.000	0.000	0.000
284	A	287	LYS	1	0.906	0.946	9.960	0.578	0.578	0.000	0.000	0.000	0.000
285	A	288	ILE	0	0.056	0.035	12.140	0.160	0.160	0.000	0.000	0.000	0.000
286	A	289	ALA	0	-0.018	-0.013	14.221	0.062	0.062	0.000	0.000	0.000	0.000
287	A	290	THR	0	-0.047	-0.025	8.223	-0.021	-0.021	0.000	0.000	0.000	0.000
288	A	291	LEU	0	-0.012	0.003	11.657	0.159	0.159	0.000	0.000	0.000	0.000
289	A	292	LEU	0	-0.020	-0.001	13.175	0.062	0.062	0.000	0.000	0.000	0.000
290	A	293	GLU	-1	-0.918	-0.947	13.127	0.139	0.139	0.000	0.000	0.000	0.000
291	A	294	ASN	0	-0.060	-0.028	8.983	-0.016	-0.016	0.000	0.000	0.000	0.000
292	A	295	GLY	0	0.003	0.002	13.378	0.140	0.140	0.000	0.000	0.000	0.000
293	A	296	LYS	1	0.792	0.909	12.126	-1.450	-1.450	0.000	0.000	0.000	0.000
294	A	297	ARG	1	0.998	0.988	16.419	-0.627	-0.627	0.000	0.000	0.000	0.000
295	A	298	VAL	0	-0.012	-0.004	17.642	0.038	0.038	0.000	0.000	0.000	0.000
296	A	299	GLU	-1	-0.748	-0.851	20.355	0.207	0.207	0.000	0.000	0.000	0.000
297	A	300	ILE	0	-0.038	-0.025	21.104	-0.004	-0.004	0.000	0.000	0.000	0.000
298	A	301	ILE	0	0.015	0.014	24.728	-0.012	-0.012	0.000	0.000	0.000	0.000
299	A	302	VAL	0	-0.022	0.001	27.486	-0.012	-0.012	0.000	0.000	0.000	0.000
300	A	303	GLY	0	0.061	0.033	30.059	0.008	0.008	0.000	0.000	0.000	0.000
301	A	304	ASP	-1	-0.868	-0.946	33.473	0.013	0.013	0.000	0.000	0.000	0.000
302	A	305	LYS	1	0.814	0.921	35.983	0.006	0.006	0.000	0.000	0.000	0.000
303	A	306	VAL	0	-0.035	-0.026	37.483	-0.005	-0.005	0.000	0.000	0.000	0.000
304	A	307	ALA	0	-0.001	0.033	36.873	0.000	0.000	0.000	0.000	0.000	0.000
305	A	308	ASN	0	-0.003	-0.017	34.839	-0.004	-0.004	0.000	0.000	0.000	0.000
306	A	309	ASP	-1	-0.876	-0.952	37.878	-0.025	-0.025	0.000	0.000	0.000	0.000
307	A	310	PHE	0	-0.046	-0.024	36.807	-0.005	-0.005	0.000	0.000	0.000	0.000
308	A	311	TYR	0	-0.019	-0.015	40.584	-0.004	-0.004	0.000	0.000	0.000	0.000
309	A	312	ILE	0	-0.059	-0.025	42.051	0.001	0.001	0.000	0.000	0.000	0.000
310	A	313	PRO	0	0.020	0.014	45.660	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	314	PRO	0	-0.030	-0.014	45.892	-0.004	-0.004	0.000	0.000	0.000	0.000
312	A	315	GLU	-1	-0.868	-0.931	48.291	-0.011	-0.011	0.000	0.000	0.000	0.000
313	A	316	GLN	0	-0.042	-0.019	50.154	0.001	0.001	0.000	0.000	0.000	0.000
314	A	317	PRO	0	-0.016	-0.002	50.738	-0.003	-0.003	0.000	0.000	0.000	0.000
315	A	318	PHE	0	0.058	0.016	43.013	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	319	LYS	1	0.959	0.974	46.510	0.042	0.042	0.000	0.000	0.000	0.000
317	A	320	MET	0	0.018	0.000	42.482	0.001	0.001	0.000	0.000	0.000	0.000
318	A	321	ALA	0	0.030	0.007	40.968	-0.004	-0.004	0.000	0.000	0.000	0.000
319	A	322	GLY	0	0.082	0.050	40.375	0.000	0.000	0.000	0.000	0.000	0.000
320	A	323	ALA	0	-0.035	-0.029	39.421	0.004	0.004	0.000	0.000	0.000	0.000
321	A	324	LEU	0	-0.041	-0.018	34.658	-0.005	-0.005	0.000	0.000	0.000	0.000
322	A	325	PRO	0	0.024	0.019	35.130	-0.004	-0.004	0.000	0.000	0.000	0.000
323	A	326	TYR	0	0.054	0.030	35.236	0.005	0.005	0.000	0.000	0.000	0.000
324	A	327	LEU	0	-0.051	-0.011	32.006	-0.007	-0.007	0.000	0.000	0.000	0.000
325	A	328	TYR	0	-0.042	-0.038	30.028	-0.014	-0.014	0.000	0.000	0.000	0.000
326	A	329	GLU	-1	-0.773	-0.891	30.581	-0.012	-0.012	0.000	0.000	0.000	0.000
327	A	330	SER	0	0.039	0.007	31.586	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	331	ASN	0	-0.154	-0.087	25.628	-0.028	-0.028	0.000	0.000	0.000	0.000
329	A	332	LEU	0	0.041	0.021	26.763	-0.006	-0.006	0.000	0.000	0.000	0.000
330	A	333	ARG	1	0.910	0.939	27.851	0.039	0.039	0.000	0.000	0.000	0.000
331	A	334	ARG	1	0.923	0.961	26.564	0.135	0.135	0.000	0.000	0.000	0.000
332	A	335	PHE	0	-0.052	-0.030	20.150	-0.013	-0.013	0.000	0.000	0.000	0.000
333	A	336	CYS	0	0.004	-0.005	24.307	0.018	0.018	0.000	0.000	0.000	0.000
334	A	337	GLU	-1	-0.918	-0.939	26.758	-0.042	-0.042	0.000	0.000	0.000	0.000
335	A	338	LYS	1	0.875	0.945	18.755	0.149	0.149	0.000	0.000	0.000	0.000
336	A	339	PHE	0	-0.046	-0.037	17.838	-0.014	-0.014	0.000	0.000	0.000	0.000
337	A	340	GLU	-1	-0.818	-0.916	23.015	0.053	0.053	0.000	0.000	0.000	0.000
338	A	341	THR	0	0.042	0.023	22.903	0.027	0.027	0.000	0.000	0.000	0.000
339	A	342	GLN	0	0.046	0.012	19.376	-0.014	-0.014	0.000	0.000	0.000	0.000
340	A	343	ILE	0	-0.055	-0.027	23.273	0.025	0.025	0.000	0.000	0.000	0.000
341	A	344	GLU	-1	-0.979	-0.971	26.408	0.124	0.124	0.000	0.000	0.000	0.000
342	A	345	SER	0	-0.041	-0.025	24.272	0.022	0.022	0.000	0.000	0.000	0.000
343	A	346	GLY	0	0.025	0.020	26.477	0.017	0.017	0.000	0.000	0.000	0.000
344	A	347	GLN	0	-0.145	-0.072	17.616	-0.012	-0.012	0.000	0.000	0.000	0.000
345	A	348	LEU	0	-0.043	-0.030	21.272	0.030	0.030	0.000	0.000	0.000	0.000
346	A	349	VAL	0	0.004	0.003	23.125	-0.026	-0.026	0.000	0.000	0.000	0.000
347	A	350	VAL	0	0.036	0.015	25.666	0.001	0.001	0.000	0.000	0.000	0.000
348	A	351	ARG	1	0.861	0.930	27.626	-0.174	-0.174	0.000	0.000	0.000	0.000
349	A	352	LEU	0	0.009	0.000	30.442	-0.008	-0.008	0.000	0.000	0.000	0.000
350	A	353	TRP	0	0.017	0.007	33.193	0.000	0.000	0.000	0.000	0.000	0.000
351	A	354	ARG	1	0.949	0.948	35.294	-0.040	-0.040	0.000	0.000	0.000	0.000
352	A	355	ASP	-1	-0.816	-0.858	38.948	0.060	0.060	0.000	0.000	0.000	0.000
353	A	356	GLY	0	0.026	0.013	42.069	-0.004	-0.004	0.000	0.000	0.000	0.000
354	A	357	ASP	-1	-0.952	-0.976	43.493	0.013	0.013	0.000	0.000	0.000	0.000
355	A	358	ASN	0	0.061	0.045	42.081	-0.008	-0.008	0.000	0.000	0.000	0.000
356	A	359	THR	0	-0.078	-0.031	38.706	-0.003	-0.003	0.000	0.000	0.000	0.000
357	A	360	TYR	0	-0.016	-0.031	29.529	0.010	0.010	0.000	0.000	0.000	0.000
358	A	361	HIS	0	-0.140	-0.073	33.220	-0.023	-0.023	0.000	0.000	0.000	0.000
359	A	362	LEU	0	0.035	0.031	30.463	0.001	0.001	0.000	0.000	0.000	0.000
360	A	363	LYS	1	0.830	0.935	26.815	-0.046	-0.046	0.000	0.000	0.000	0.000
361	A	364	GLY	0	0.014	0.005	25.304	0.009	0.009	0.000	0.000	0.000	0.000
362	A	365	VAL	0	-0.003	0.002	18.545	-0.009	-0.009	0.000	0.000	0.000	0.000
363	A	366	TRP	0	0.026	0.021	21.651	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	367	VAL	0	0.007	0.001	15.607	0.010	0.010	0.000	0.000	0.000	0.000
365	A	368	ASP	-1	-0.771	-0.903	16.599	0.965	0.965	0.000	0.000	0.000	0.000
366	A	369	ASP	-1	-0.843	-0.915	19.967	0.422	0.422	0.000	0.000	0.000	0.000
367	A	370	ARG	1	0.923	0.971	15.199	-0.997	-0.997	0.000	0.000	0.000	0.000
368	A	371	TYR	0	0.025	0.015	15.820	0.027	0.027	0.000	0.000	0.000	0.000
369	A	372	ILE	0	0.022	0.012	20.708	-0.008	-0.008	0.000	0.000	0.000	0.000
370	A	373	LEU	0	-0.018	-0.005	20.364	-0.015	-0.015	0.000	0.000	0.000	0.000
371	A	374	LEU	0	-0.022	-0.001	23.189	-0.013	-0.013	0.000	0.000	0.000	0.000
372	A	375	THR	0	0.000	-0.029	23.485	-0.019	-0.019	0.000	0.000	0.000	0.000
373	A	376	GLY	0	0.002	0.003	26.530	0.005	0.005	0.000	0.000	0.000	0.000
374	A	377	ASN	0	0.078	0.055	22.341	-0.021	-0.021	0.000	0.000	0.000	0.000
375	A	378	ASN	0	0.011	-0.021	25.563	0.033	0.033	0.000	0.000	0.000	0.000
376	A	379	LEU	0	-0.023	-0.002	20.418	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	380	ASN	0	0.023	0.000	22.920	-0.019	-0.019	0.000	0.000	0.000	0.000
378	A	381	PRO	0	-0.052	-0.047	22.898	-0.023	-0.023	0.000	0.000	0.000	0.000
379	A	382	ARG	1	0.734	0.847	23.961	0.124	0.124	0.000	0.000	0.000	0.000
380	A	383	ALA	0	0.085	0.059	24.084	-0.018	-0.018	0.000	0.000	0.000	0.000
381	A	384	TRP	0	-0.031	-0.027	16.654	0.010	0.010	0.000	0.000	0.000	0.000
382	A	385	ARG	1	0.861	0.927	21.427	0.338	0.338	0.000	0.000	0.000	0.000
383	A	386	LEU	0	-0.127	-0.058	23.934	-0.007	-0.007	0.000	0.000	0.000	0.000
384	A	387	ASP	-1	-0.691	-0.831	27.402	-0.138	-0.138	0.000	0.000	0.000	0.000
385	A	388	ALA	0	0.008	0.018	26.726	-0.016	-0.016	0.000	0.000	0.000	0.000
386	A	389	GLU	-1	-0.847	-0.957	24.874	-0.063	-0.063	0.000	0.000	0.000	0.000
387	A	390	ASN	0	0.042	0.006	25.719	-0.007	-0.007	0.000	0.000	0.000	0.000
388	A	391	GLY	0	-0.020	0.000	24.435	0.001	0.001	0.000	0.000	0.000	0.000
389	A	392	LEU	0	0.003	0.017	25.415	-0.003	-0.003	0.000	0.000	0.000	0.000
390	A	393	LEU	0	-0.025	-0.007	18.451	0.015	0.015	0.000	0.000	0.000	0.000
391	A	394	ILE	0	0.045	0.016	23.019	0.002	0.002	0.000	0.000	0.000	0.000
392	A	395	TYR	0	-0.023	-0.016	19.216	0.074	0.074	0.000	0.000	0.000	0.000
393	A	396	ASP	-1	-0.734	-0.877	22.831	0.337	0.337	0.000	0.000	0.000	0.000
394	A	397	PRO	0	-0.032	-0.002	21.897	0.025	0.025	0.000	0.000	0.000	0.000
395	A	398	GLN	0	-0.027	-0.026	23.350	0.039	0.039	0.000	0.000	0.000	0.000
396	A	399	GLN	0	-0.070	-0.031	23.360	-0.017	-0.017	0.000	0.000	0.000	0.000
397	A	400	GLN	0	0.022	0.000	27.488	-0.009	-0.009	0.000	0.000	0.000	0.000
398	A	401	LEU	0	-0.004	-0.009	28.545	-0.024	-0.024	0.000	0.000	0.000	0.000
399	A	402	LEU	0	0.002	0.005	26.790	-0.017	-0.017	0.000	0.000	0.000	0.000
400	A	403	ALA	0	0.062	0.038	29.573	-0.011	-0.011	0.000	0.000	0.000	0.000
401	A	404	GLN	0	-0.019	-0.015	32.756	-0.005	-0.005	0.000	0.000	0.000	0.000
402	A	405	VAL	0	-0.010	0.000	26.835	-0.014	-0.014	0.000	0.000	0.000	0.000
403	A	406	GLU	-1	-0.910	-0.967	29.402	0.295	0.295	0.000	0.000	0.000	0.000
404	A	407	LYS	1	0.948	0.979	31.485	-0.161	-0.161	0.000	0.000	0.000	0.000
405	A	408	GLU	-1	-0.768	-0.872	30.687	0.157	0.157	0.000	0.000	0.000	0.000
406	A	409	GLN	0	0.010	-0.009	25.833	-0.009	-0.009	0.000	0.000	0.000	0.000
407	A	410	ASN	0	-0.039	-0.023	31.429	-0.004	-0.004	0.000	0.000	0.000	0.000
408	A	411	GLN	0	-0.036	-0.010	34.490	-0.016	-0.016	0.000	0.000	0.000	0.000
409	A	412	ILE	0	-0.001	0.003	30.653	-0.010	-0.010	0.000	0.000	0.000	0.000
410	A	413	ARG	1	0.811	0.875	27.687	-0.243	-0.243	0.000	0.000	0.000	0.000
411	A	414	GLN	0	0.024	0.059	34.037	0.002	0.002	0.000	0.000	0.000	0.000
412	A	415	HIS	0	0.021	0.017	37.609	-0.004	-0.004	0.000	0.000	0.000	0.000
413	A	416	THR	0	-0.069	-0.064	32.738	-0.003	-0.003	0.000	0.000	0.000	0.000
414	A	417	LYS	1	0.921	0.960	35.091	-0.062	-0.062	0.000	0.000	0.000	0.000
415	A	418	VAL	0	-0.010	-0.007	30.645	-0.002	-0.002	0.000	0.000	0.000	0.000
416	A	419	LEU	0	-0.025	-0.008	29.482	-0.008	-0.008	0.000	0.000	0.000	0.000
417	A	420	LYS	1	0.918	0.945	31.287	-0.073	-0.073	0.000	0.000	0.000	0.000
418	A	421	HIS	0	0.072	0.056	31.539	0.003	0.003	0.000	0.000	0.000	0.000
419	A	422	TYR	0	0.029	0.021	29.778	-0.007	-0.007	0.000	0.000	0.000	0.000
420	A	423	THR	0	-0.089	-0.070	31.720	-0.009	-0.009	0.000	0.000	0.000	0.000
421	A	424	GLU	-1	-0.857	-0.915	34.846	0.061	0.061	0.000	0.000	0.000	0.000
422	A	425	LEU	0	-0.039	-0.009	31.442	-0.003	-0.003	0.000	0.000	0.000	0.000
423	A	426	GLU	-1	-0.861	-0.924	35.766	-0.020	-0.020	0.000	0.000	0.000	0.000
424	A	427	GLU	-1	-0.861	-0.934	36.550	-0.070	-0.070	0.000	0.000	0.000	0.000
425	A	428	LEU	0	-0.010	-0.016	36.965	0.000	0.000	0.000	0.000	0.000	0.000
426	A	429	ASN	0	-0.035	-0.021	38.954	0.004	0.004	0.000	0.000	0.000	0.000
427	A	430	GLN	0	-0.025	-0.013	40.689	0.008	0.008	0.000	0.000	0.000	0.000
428	A	431	TYR	0	0.007	0.008	36.136	-0.004	-0.004	0.000	0.000	0.000	0.000
429	A	432	PRO	0	0.084	0.048	42.710	-0.003	-0.003	0.000	0.000	0.000	0.000
430	A	433	GLU	-1	-0.795	-0.895	45.008	-0.064	-0.064	0.000	0.000	0.000	0.000
431	A	434	PRO	0	-0.002	-0.016	46.163	-0.006	-0.006	0.000	0.000	0.000	0.000
432	A	435	VAL	0	0.019	0.020	40.823	-0.008	-0.008	0.000	0.000	0.000	0.000
433	A	436	GLN	0	-0.010	-0.018	41.784	-0.016	-0.016	0.000	0.000	0.000	0.000
434	A	437	LYS	1	0.814	0.903	42.146	0.053	0.053	0.000	0.000	0.000	0.000
435	A	438	LEU	0	-0.023	-0.003	41.290	-0.009	-0.009	0.000	0.000	0.000	0.000
436	A	439	LEU	0	0.047	0.019	36.548	-0.012	-0.012	0.000	0.000	0.000	0.000
437	A	440	LYS	1	0.970	0.990	37.998	0.068	0.068	0.000	0.000	0.000	0.000
438	A	441	LYS	1	0.905	0.953	39.688	0.083	0.083	0.000	0.000	0.000	0.000
439	A	442	PHE	0	0.041	0.004	36.651	-0.011	-0.011	0.000	0.000	0.000	0.000
440	A	443	ALA	0	0.041	0.036	34.850	-0.015	-0.015	0.000	0.000	0.000	0.000
441	A	444	ARG	1	0.932	0.961	35.088	0.102	0.102	0.000	0.000	0.000	0.000
442	A	445	ILE	0	0.007	0.011	36.737	-0.012	-0.012	0.000	0.000	0.000	0.000
443	A	446	LYS	1	0.849	0.929	31.158	0.200	0.200	0.000	0.000	0.000	0.000
444	A	447	ALA	0	0.061	0.033	32.739	-0.010	-0.010	0.000	0.000	0.000	0.000
445	A	448	ASP	-1	-0.768	-0.886	32.592	-0.174	-0.174	0.000	0.000	0.000	0.000
446	A	449	LYS	1	0.793	0.889	28.335	0.206	0.206	0.000	0.000	0.000	0.000
447	A	450	LEU	0	0.033	0.010	29.243	-0.010	-0.010	0.000	0.000	0.000	0.000
448	A	451	VAL	0	0.017	0.007	31.193	-0.001	-0.001	0.000	0.000	0.000	0.000
449	A	452	LYS	1	0.915	0.965	27.181	0.167	0.167	0.000	0.000	0.000	0.000
450	A	453	MET	0	-0.055	-0.023	25.701	-0.015	-0.015	0.000	0.000	0.000	0.000
451	A	454	ILE	0	0.020	0.027	27.810	-0.008	-0.008	0.000	0.000	0.000	0.000
452	A	455	LEU	0	0.016	0.039	30.151	0.009	0.009	0.000	0.000	0.000	0.000

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