FMO DATABASE

FMODB ID: M3L2Z

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	OptAll
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	-9398166.279812
FMO2-HF: Nuclear repulsion	9216204.516955
FMO2-HF: Total energy	-181961.762857
FMO2-MP2: Total energy	-182503.614683

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.
-33.487	-32.284	11.575	-5.81	-6.967	0.056

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 : 0.057 / q_NPA : 0.011

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	0.065	0.021	3.524	-1.302	0.829	0.021	-0.899	-1.253	0.003
4	A	7	LYS	1	0.923	0.973	1.798	-34.799	-36.058	11.553	-4.771	-5.522	0.053
5	A	8	ARG	1	0.897	0.936	3.951	0.875	1.206	0.001	-0.140	-0.192	0.000
6	A	9	ALA	0	-0.001	0.009	6.058	0.257	0.257	0.000	0.000	0.000	0.000
7	A	10	GLU	-1	-0.895	-0.946	7.451	1.956	1.956	0.000	0.000	0.000	0.000
8	A	11	GLN	0	-0.023	-0.010	6.900	-0.635	-0.635	0.000	0.000	0.000	0.000
9	A	12	ASN	0	-0.034	-0.028	9.871	-0.133	-0.133	0.000	0.000	0.000	0.000
10	A	13	LEU	0	-0.007	0.001	11.839	-0.020	-0.020	0.000	0.000	0.000	0.000
11	A	14	ASN	0	-0.014	-0.020	12.475	-0.110	-0.110	0.000	0.000	0.000	0.000
12	A	15	ASN	0	-0.053	-0.038	13.087	-0.068	-0.068	0.000	0.000	0.000	0.000
13	A	16	LEU	0	0.005	0.020	16.005	-0.061	-0.061	0.000	0.000	0.000	0.000
14	A	17	PRO	0	-0.004	0.017	18.455	0.049	0.049	0.000	0.000	0.000	0.000
15	A	18	PHE	0	0.001	-0.009	18.636	-0.008	-0.008	0.000	0.000	0.000	0.000
16	A	19	LEU	0	0.021	0.017	23.980	0.004	0.004	0.000	0.000	0.000	0.000
17	A	20	ALA	0	0.007	-0.007	27.819	0.013	0.013	0.000	0.000	0.000	0.000
18	A	21	LEU	0	-0.036	-0.025	29.305	-0.021	-0.021	0.000	0.000	0.000	0.000
19	A	22	GLN	0	-0.021	-0.019	31.444	0.014	0.014	0.000	0.000	0.000	0.000
20	A	23	ALA	0	0.028	-0.003	33.294	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	24	GLU	-1	-0.882	-0.933	34.184	0.135	0.135	0.000	0.000	0.000	0.000
22	A	25	GLN	0	-0.041	-0.011	34.807	0.000	0.000	0.000	0.000	0.000	0.000
23	A	26	ILE	0	-0.034	-0.015	30.459	-0.010	-0.010	0.000	0.000	0.000	0.000
24	A	27	GLU	-1	-0.839	-0.906	34.749	0.100	0.100	0.000	0.000	0.000	0.000
25	A	28	PHE	0	-0.044	-0.029	29.683	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	29	LEU	0	-0.007	0.009	35.471	0.000	0.000	0.000	0.000	0.000	0.000
27	A	30	GLY	0	-0.042	-0.027	37.363	0.004	0.004	0.000	0.000	0.000	0.000
28	A	31	SER	0	-0.051	-0.047	39.438	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	32	SER	0	0.059	0.027	41.145	0.001	0.001	0.000	0.000	0.000	0.000
30	A	33	ALA	0	0.063	0.035	42.190	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	34	GLU	-1	-0.812	-0.873	41.640	0.084	0.084	0.000	0.000	0.000	0.000
32	A	35	PHE	0	0.020	-0.005	38.660	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	36	LYS	1	0.816	0.881	42.115	-0.026	-0.026	0.000	0.000	0.000	0.000
34	A	37	THR	0	-0.039	-0.029	45.256	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	38	GLN	0	0.010	-0.001	42.562	0.001	0.001	0.000	0.000	0.000	0.000
36	A	39	ILE	0	-0.020	-0.001	41.742	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	40	ILE	0	-0.017	-0.005	44.751	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	41	GLU	-1	-0.864	-0.937	46.949	0.052	0.052	0.000	0.000	0.000	0.000
39	A	42	LEU	0	-0.010	-0.008	41.717	0.000	0.000	0.000	0.000	0.000	0.000
40	A	43	ILE	0	-0.020	-0.006	45.921	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	44	ARG	1	0.839	0.883	47.911	-0.026	-0.026	0.000	0.000	0.000	0.000
42	A	45	ASN	0	-0.046	-0.032	48.021	0.000	0.000	0.000	0.000	0.000	0.000
43	A	46	ALA	0	-0.017	0.029	46.736	0.002	0.002	0.000	0.000	0.000	0.000
44	A	47	LYS	1	0.812	0.878	48.161	-0.028	-0.028	0.000	0.000	0.000	0.000
45	A	48	LYS	1	0.771	0.880	44.346	-0.034	-0.034	0.000	0.000	0.000	0.000
46	A	49	ARG	1	0.785	0.851	39.785	-0.021	-0.021	0.000	0.000	0.000	0.000
47	A	50	ILE	0	0.009	0.017	43.775	0.006	0.006	0.000	0.000	0.000	0.000
48	A	51	TYR	0	-0.028	-0.026	39.279	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	52	VAL	0	0.000	-0.006	39.191	0.007	0.007	0.000	0.000	0.000	0.000
50	A	53	THR	0	-0.021	0.002	34.909	-0.010	-0.010	0.000	0.000	0.000	0.000
51	A	54	ALA	0	0.036	0.007	35.996	0.009	0.009	0.000	0.000	0.000	0.000
52	A	55	LEU	0	0.010	0.017	34.660	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	56	TYR	0	-0.027	-0.042	36.998	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	57	TRP	0	0.032	0.006	40.826	0.005	0.005	0.000	0.000	0.000	0.000
55	A	58	GLN	0	-0.003	0.019	43.959	-0.009	-0.009	0.000	0.000	0.000	0.000
56	A	59	LYS	1	0.910	0.951	46.383	0.029	0.029	0.000	0.000	0.000	0.000
57	A	60	ASP	-1	-0.858	-0.932	47.496	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	61	GLU	-1	-0.778	-0.887	50.811	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	62	ALA	0	0.017	0.017	47.712	0.001	0.001	0.000	0.000	0.000	0.000
60	A	63	GLY	0	0.003	-0.004	47.665	0.001	0.001	0.000	0.000	0.000	0.000
61	A	64	GLN	0	-0.061	-0.055	48.525	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	65	GLU	-1	-0.768	-0.854	51.213	0.019	0.019	0.000	0.000	0.000	0.000
63	A	66	ILE	0	-0.041	-0.034	45.841	0.002	0.002	0.000	0.000	0.000	0.000
64	A	67	LEU	0	-0.017	-0.005	49.279	0.000	0.000	0.000	0.000	0.000	0.000
65	A	68	ASP	-1	-0.766	-0.859	50.732	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	69	GLU	-1	-0.785	-0.821	50.701	0.018	0.018	0.000	0.000	0.000	0.000
67	A	70	ILE	0	-0.024	-0.006	46.713	0.000	0.000	0.000	0.000	0.000	0.000
68	A	71	TYR	0	0.041	0.004	50.842	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	72	ARG	1	0.821	0.899	54.136	-0.013	-0.013	0.000	0.000	0.000	0.000
70	A	73	VAL	0	0.049	0.026	51.101	0.000	0.000	0.000	0.000	0.000	0.000
71	A	74	LYS	1	0.818	0.902	51.947	0.013	0.013	0.000	0.000	0.000	0.000
72	A	75	GLN	0	-0.046	-0.027	53.746	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	76	GLU	-1	-0.950	-0.984	56.429	0.012	0.012	0.000	0.000	0.000	0.000
74	A	77	ASN	0	-0.102	-0.048	53.522	0.003	0.003	0.000	0.000	0.000	0.000
75	A	78	PRO	0	0.054	0.026	54.125	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	79	HIS	0	-0.010	-0.010	53.193	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	80	LEU	0	-0.028	0.009	48.391	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	81	ASP	-1	-0.779	-0.847	44.714	-0.024	-0.024	0.000	0.000	0.000	0.000
79	A	82	VAL	0	0.018	-0.004	46.088	0.004	0.004	0.000	0.000	0.000	0.000
80	A	83	LYS	1	0.810	0.895	42.172	0.025	0.025	0.000	0.000	0.000	0.000
81	A	84	VAL	0	0.017	0.015	42.106	0.003	0.003	0.000	0.000	0.000	0.000
82	A	85	LEU	0	-0.008	-0.002	37.456	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	86	ILE	0	-0.013	-0.006	38.908	0.004	0.004	0.000	0.000	0.000	0.000
84	A	87	ASP	-1	-0.758	-0.891	36.579	-0.108	-0.108	0.000	0.000	0.000	0.000
85	A	88	TRP	0	-0.007	-0.010	38.639	0.005	0.005	0.000	0.000	0.000	0.000
86	A	89	HIS	0	-0.079	-0.041	37.981	0.006	0.006	0.000	0.000	0.000	0.000
87	A	90	ARG	1	0.858	0.931	39.405	0.052	0.052	0.000	0.000	0.000	0.000
88	A	91	ALA	0	0.022	0.019	41.376	0.007	0.007	0.000	0.000	0.000	0.000
89	A	92	GLN	0	-0.036	-0.008	44.072	0.007	0.007	0.000	0.000	0.000	0.000
90	A	93	ARG	1	0.813	0.873	39.653	0.072	0.072	0.000	0.000	0.000	0.000
91	A	94	ASN	0	-0.010	-0.004	46.340	0.001	0.001	0.000	0.000	0.000	0.000
92	A	95	LEU	0	0.041	0.012	43.784	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	96	LEU	0	-0.016	-0.010	43.133	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	97	GLY	0	-0.055	-0.040	44.375	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	98	ALA	0	-0.022	-0.008	46.702	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	99	GLU	-1	-0.783	-0.883	50.097	-0.027	-0.027	0.000	0.000	0.000	0.000
97	A	100	LYS	1	0.834	0.905	52.484	0.025	0.025	0.000	0.000	0.000	0.000
98	A	101	SER	0	-0.017	0.007	52.998	0.002	0.002	0.000	0.000	0.000	0.000
99	A	102	ALA	0	-0.006	0.015	53.183	0.001	0.001	0.000	0.000	0.000	0.000
100	A	103	THR	0	-0.067	-0.069	48.312	0.000	0.000	0.000	0.000	0.000	0.000
101	A	104	ASN	0	0.002	-0.013	44.915	0.005	0.005	0.000	0.000	0.000	0.000
102	A	105	ALA	0	0.034	0.019	47.161	0.003	0.003	0.000	0.000	0.000	0.000
103	A	106	ASP	-1	-0.759	-0.844	48.777	-0.049	-0.049	0.000	0.000	0.000	0.000
104	A	107	TRP	0	-0.052	-0.012	48.085	0.000	0.000	0.000	0.000	0.000	0.000
105	A	108	TYR	0	0.008	-0.021	45.150	0.000	0.000	0.000	0.000	0.000	0.000
106	A	109	CYS	0	-0.051	-0.005	51.130	0.002	0.002	0.000	0.000	0.000	0.000
107	A	110	GLU	-1	-0.824	-0.883	53.924	-0.021	-0.021	0.000	0.000	0.000	0.000
108	A	111	GLN	0	0.007	0.008	53.445	0.004	0.004	0.000	0.000	0.000	0.000
109	A	112	ARG	1	0.774	0.852	52.238	0.037	0.037	0.000	0.000	0.000	0.000
110	A	113	GLN	0	-0.065	-0.052	55.422	0.001	0.001	0.000	0.000	0.000	0.000
111	A	114	THR	0	-0.059	-0.034	58.610	0.002	0.002	0.000	0.000	0.000	0.000
112	A	115	TYR	0	-0.062	-0.069	56.166	0.002	0.002	0.000	0.000	0.000	0.000
113	A	116	GLN	0	-0.113	-0.036	58.967	0.001	0.001	0.000	0.000	0.000	0.000
114	A	117	LEU	0	0.031	0.023	54.641	0.001	0.001	0.000	0.000	0.000	0.000
115	A	118	PRO	0	-0.013	-0.019	58.873	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	119	ASP	-1	-0.859	-0.931	54.828	-0.017	-0.017	0.000	0.000	0.000	0.000
117	A	120	ASP	-1	-0.854	-0.894	56.202	-0.033	-0.033	0.000	0.000	0.000	0.000
118	A	121	PRO	0	-0.019	0.014	51.533	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	122	ASN	0	-0.041	-0.029	48.954	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	123	MET	0	0.011	0.010	47.845	0.002	0.002	0.000	0.000	0.000	0.000
121	A	124	PHE	0	-0.003	-0.007	45.309	0.000	0.000	0.000	0.000	0.000	0.000
122	A	125	PHE	0	-0.001	-0.007	42.244	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	126	GLY	0	0.018	0.002	41.584	0.001	0.001	0.000	0.000	0.000	0.000
124	A	127	VAL	0	0.046	0.005	35.385	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	128	PRO	0	-0.042	-0.018	37.441	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	129	ILE	0	0.066	0.048	31.085	-0.013	-0.013	0.000	0.000	0.000	0.000
127	A	130	ASN	0	-0.021	-0.008	31.624	-0.020	-0.020	0.000	0.000	0.000	0.000
128	A	131	THR	0	-0.020	-0.008	34.565	0.014	0.014	0.000	0.000	0.000	0.000
129	A	132	ARG	1	0.914	0.940	36.540	0.146	0.146	0.000	0.000	0.000	0.000
130	A	133	GLU	-1	-0.684	-0.796	35.825	-0.097	-0.097	0.000	0.000	0.000	0.000
131	A	134	VAL	0	-0.007	-0.008	34.369	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	135	PHE	0	-0.027	-0.025	31.780	-0.008	-0.008	0.000	0.000	0.000	0.000
133	A	136	GLY	0	0.015	0.009	31.010	-0.021	-0.021	0.000	0.000	0.000	0.000
134	A	137	VAL	0	-0.034	-0.008	31.934	0.005	0.005	0.000	0.000	0.000	0.000
135	A	138	LEU	0	0.023	0.005	31.893	-0.010	-0.010	0.000	0.000	0.000	0.000
136	A	139	HIS	0	-0.034	-0.021	29.946	0.022	0.022	0.000	0.000	0.000	0.000
137	A	140	VAL	0	-0.001	0.002	29.641	0.012	0.012	0.000	0.000	0.000	0.000
138	A	141	LYS	1	0.830	0.954	30.849	0.035	0.035	0.000	0.000	0.000	0.000
139	A	142	GLY	0	0.063	0.038	32.134	0.004	0.004	0.000	0.000	0.000	0.000
140	A	143	PHE	0	-0.035	-0.009	34.577	-0.010	-0.010	0.000	0.000	0.000	0.000
141	A	144	VAL	0	-0.001	-0.002	36.630	0.009	0.009	0.000	0.000	0.000	0.000
142	A	145	PHE	0	0.045	0.020	39.276	-0.007	-0.007	0.000	0.000	0.000	0.000
143	A	146	ASP	-1	-0.720	-0.857	42.545	0.030	0.030	0.000	0.000	0.000	0.000
144	A	147	ASP	-1	-0.808	-0.877	40.020	0.033	0.033	0.000	0.000	0.000	0.000
145	A	148	THR	0	-0.044	-0.030	38.940	0.008	0.008	0.000	0.000	0.000	0.000
146	A	149	VAL	0	-0.012	0.002	33.412	-0.009	-0.009	0.000	0.000	0.000	0.000
147	A	150	LEU	0	-0.001	-0.002	36.757	0.010	0.010	0.000	0.000	0.000	0.000
148	A	151	TYR	0	0.005	-0.009	28.949	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	152	SER	0	0.035	-0.013	33.505	0.007	0.007	0.000	0.000	0.000	0.000
150	A	153	GLY	0	-0.044	-0.021	32.225	-0.011	-0.011	0.000	0.000	0.000	0.000
151	A	154	ALA	0	0.000	0.007	32.814	-0.011	-0.011	0.000	0.000	0.000	0.000
152	A	155	SER	0	-0.054	-0.044	36.479	-0.013	-0.013	0.000	0.000	0.000	0.000
153	A	156	ILE	0	0.034	0.039	39.195	0.005	0.005	0.000	0.000	0.000	0.000
154	A	157	ASN	0	0.009	-0.003	41.843	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	158	ASN	0	0.053	-0.009	44.855	0.006	0.006	0.000	0.000	0.000	0.000
156	A	159	VAL	0	-0.056	-0.006	42.357	0.004	0.004	0.000	0.000	0.000	0.000
157	A	160	TYR	0	0.005	-0.029	36.123	0.003	0.003	0.000	0.000	0.000	0.000
158	A	161	LEU	0	-0.025	-0.013	41.760	0.006	0.006	0.000	0.000	0.000	0.000
159	A	162	HIS	0	-0.067	-0.036	44.663	0.006	0.006	0.000	0.000	0.000	0.000
160	A	163	GLN	0	0.012	0.022	46.662	0.004	0.004	0.000	0.000	0.000	0.000
161	A	164	PHE	0	-0.019	-0.004	49.586	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	165	GLU	-1	-0.887	-0.946	49.436	0.031	0.031	0.000	0.000	0.000	0.000
163	A	166	LYS	1	0.776	0.884	44.371	-0.011	-0.011	0.000	0.000	0.000	0.000
164	A	167	TYR	0	-0.038	-0.055	40.581	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	168	ARG	1	0.786	0.862	36.580	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	169	TYR	0	0.007	0.013	35.977	0.003	0.003	0.000	0.000	0.000	0.000
167	A	170	ASP	-1	-0.731	-0.871	33.120	0.032	0.032	0.000	0.000	0.000	0.000
168	A	171	ARG	1	0.717	0.826	27.034	-0.133	-0.133	0.000	0.000	0.000	0.000
169	A	172	TYR	0	0.053	0.014	33.598	-0.012	-0.012	0.000	0.000	0.000	0.000
170	A	173	GLN	0	-0.028	-0.009	31.416	0.001	0.001	0.000	0.000	0.000	0.000
171	A	174	LYS	1	0.840	0.921	34.675	-0.087	-0.087	0.000	0.000	0.000	0.000
172	A	175	ILE	0	0.001	-0.015	30.852	0.013	0.013	0.000	0.000	0.000	0.000
173	A	176	THR	0	0.026	0.024	35.181	-0.013	-0.013	0.000	0.000	0.000	0.000
174	A	177	HIS	0	0.062	0.029	33.475	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	178	ALA	0	0.084	0.042	35.759	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	179	GLU	-1	-0.763	-0.843	31.276	0.064	0.064	0.000	0.000	0.000	0.000
177	A	180	LEU	0	0.017	0.008	29.471	-0.009	-0.009	0.000	0.000	0.000	0.000
178	A	181	ALA	0	0.013	0.004	32.822	-0.011	-0.011	0.000	0.000	0.000	0.000
179	A	182	ASP	-1	-0.779	-0.864	35.881	0.011	0.011	0.000	0.000	0.000	0.000
180	A	183	SER	0	-0.038	-0.023	30.099	-0.012	-0.012	0.000	0.000	0.000	0.000
181	A	184	MET	0	-0.041	-0.026	31.214	-0.009	-0.009	0.000	0.000	0.000	0.000
182	A	185	VAL	0	0.015	0.010	33.427	-0.011	-0.011	0.000	0.000	0.000	0.000
183	A	186	ASN	0	-0.063	-0.032	34.232	0.002	0.002	0.000	0.000	0.000	0.000
184	A	187	PHE	0	0.032	0.032	28.701	-0.008	-0.008	0.000	0.000	0.000	0.000
185	A	188	ILE	0	-0.024	-0.021	32.883	-0.013	-0.013	0.000	0.000	0.000	0.000
186	A	189	ASN	0	-0.058	-0.067	35.866	-0.009	-0.009	0.000	0.000	0.000	0.000
187	A	190	ASP	-1	-0.855	-0.913	33.991	-0.060	-0.060	0.000	0.000	0.000	0.000
188	A	191	TYR	0	-0.063	-0.040	28.513	-0.012	-0.012	0.000	0.000	0.000	0.000
189	A	192	LEU	0	-0.055	-0.020	32.191	-0.010	-0.010	0.000	0.000	0.000	0.000
190	A	193	LEU	0	-0.011	0.008	35.021	-0.006	-0.006	0.000	0.000	0.000	0.000
191	A	194	ASP	-1	-0.777	-0.889	36.908	-0.120	-0.120	0.000	0.000	0.000	0.000
192	A	195	PHE	0	-0.003	-0.006	38.757	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	196	SER	0	-0.026	0.014	40.078	0.002	0.002	0.000	0.000	0.000	0.000
194	A	197	ALA	0	-0.076	-0.056	38.203	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	198	VAL	0	-0.031	-0.003	38.083	0.000	0.000	0.000	0.000	0.000	0.000
196	A	199	TYR	0	-0.024	-0.026	40.955	0.006	0.006	0.000	0.000	0.000	0.000
197	A	200	PRO	0	0.027	0.022	44.640	0.001	0.001	0.000	0.000	0.000	0.000
198	A	201	LEU	0	-0.044	-0.045	43.695	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	202	ASP	-1	-0.739	-0.850	47.927	-0.038	-0.038	0.000	0.000	0.000	0.000
200	A	203	VAL	0	0.033	0.011	50.647	0.002	0.002	0.000	0.000	0.000	0.000
201	A	204	THR	0	0.058	0.009	52.985	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	205	ASN	0	-0.086	-0.040	53.738	0.000	0.000	0.000	0.000	0.000	0.000
203	A	206	ARG	1	0.826	0.919	48.126	0.056	0.056	0.000	0.000	0.000	0.000
204	A	207	PRO	0	0.004	0.020	46.549	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	208	ARG	1	0.914	0.921	47.741	0.077	0.077	0.000	0.000	0.000	0.000
206	A	209	THR	0	0.019	-0.005	42.305	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	210	LYS	1	0.912	0.950	43.503	0.092	0.092	0.000	0.000	0.000	0.000
208	A	211	GLU	-1	-0.843	-0.910	45.501	-0.094	-0.094	0.000	0.000	0.000	0.000
209	A	212	ILE	0	0.088	0.071	42.197	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	213	ARG	1	0.924	0.965	40.419	0.146	0.146	0.000	0.000	0.000	0.000
211	A	214	GLY	0	-0.046	-0.026	39.374	-0.013	-0.013	0.000	0.000	0.000	0.000
212	A	215	ASN	0	0.068	0.026	38.254	-0.015	-0.015	0.000	0.000	0.000	0.000
213	A	216	ILE	0	0.045	0.028	36.247	-0.008	-0.008	0.000	0.000	0.000	0.000
214	A	217	ARG	1	0.850	0.924	34.341	0.187	0.187	0.000	0.000	0.000	0.000
215	A	218	ALA	0	-0.011	0.002	33.206	-0.016	-0.016	0.000	0.000	0.000	0.000
216	A	219	TYR	0	0.038	0.006	33.092	-0.016	-0.016	0.000	0.000	0.000	0.000
217	A	220	ARG	1	0.798	0.883	27.901	0.225	0.225	0.000	0.000	0.000	0.000
218	A	221	LYS	1	0.865	0.933	28.572	0.276	0.276	0.000	0.000	0.000	0.000
219	A	222	ASP	-1	-0.882	-0.935	28.194	-0.219	-0.219	0.000	0.000	0.000	0.000
220	A	223	LEU	0	0.060	0.027	28.699	-0.007	-0.007	0.000	0.000	0.000	0.000
221	A	224	ALA	0	-0.049	-0.039	25.192	0.001	0.001	0.000	0.000	0.000	0.000
222	A	225	GLN	0	-0.132	-0.065	24.174	-0.037	-0.037	0.000	0.000	0.000	0.000
223	A	226	ASN	0	0.005	-0.003	24.411	-0.037	-0.037	0.000	0.000	0.000	0.000
224	A	227	GLY	0	0.013	0.033	26.710	0.020	0.020	0.000	0.000	0.000	0.000
225	A	228	GLU	-1	-0.913	-0.939	24.792	-0.156	-0.156	0.000	0.000	0.000	0.000
226	A	229	TYR	0	-0.041	-0.026	25.781	0.016	0.016	0.000	0.000	0.000	0.000
227	A	230	SER	0	0.044	0.031	26.625	0.006	0.006	0.000	0.000	0.000	0.000
228	A	231	LEU	0	-0.060	-0.028	26.128	0.012	0.012	0.000	0.000	0.000	0.000
229	A	232	LYS	1	0.820	0.889	29.621	-0.036	-0.036	0.000	0.000	0.000	0.000
230	A	233	SER	0	-0.051	-0.059	30.888	0.006	0.006	0.000	0.000	0.000	0.000
231	A	234	ALA	0	-0.038	-0.005	25.541	0.017	0.017	0.000	0.000	0.000	0.000
232	A	235	VAL	0	0.005	0.003	24.424	-0.007	-0.007	0.000	0.000	0.000	0.000
233	A	236	LYS	1	0.888	0.938	17.752	-0.114	-0.114	0.000	0.000	0.000	0.000
234	A	237	LEU	0	-0.041	-0.020	16.012	0.016	0.016	0.000	0.000	0.000	0.000
235	A	238	PRO	0	0.016	0.033	20.177	0.009	0.009	0.000	0.000	0.000	0.000
236	A	239	ASN	0	-0.010	-0.019	23.368	0.057	0.057	0.000	0.000	0.000	0.000
237	A	240	VAL	0	-0.014	-0.018	25.344	-0.016	-0.016	0.000	0.000	0.000	0.000
238	A	241	LEU	0	-0.025	0.003	25.849	0.010	0.010	0.000	0.000	0.000	0.000
239	A	242	SER	0	-0.011	-0.002	24.613	-0.019	-0.019	0.000	0.000	0.000	0.000
240	A	243	VAL	0	0.008	-0.001	25.258	0.012	0.012	0.000	0.000	0.000	0.000
241	A	244	SER	0	0.000	-0.003	21.853	-0.017	-0.017	0.000	0.000	0.000	0.000
242	A	245	PRO	0	-0.030	-0.003	23.869	0.003	0.003	0.000	0.000	0.000	0.000
243	A	246	LEU	0	0.037	0.017	19.919	-0.011	-0.011	0.000	0.000	0.000	0.000
244	A	247	PHE	0	0.043	-0.002	23.250	0.014	0.014	0.000	0.000	0.000	0.000
245	A	248	GLY	0	0.000	0.004	22.512	-0.028	-0.028	0.000	0.000	0.000	0.000
246	A	249	LEU	0	0.020	0.010	23.584	0.025	0.025	0.000	0.000	0.000	0.000
247	A	250	GLY	0	-0.017	0.014	23.908	-0.028	-0.028	0.000	0.000	0.000	0.000
248	A	251	ALA	0	-0.015	-0.017	20.176	0.008	0.008	0.000	0.000	0.000	0.000
249	A	252	SER	0	-0.077	-0.053	17.989	-0.093	-0.093	0.000	0.000	0.000	0.000
250	A	253	GLY	0	0.067	0.044	17.282	0.044	0.044	0.000	0.000	0.000	0.000
251	A	254	ASN	0	-0.023	-0.002	18.492	0.086	0.086	0.000	0.000	0.000	0.000
252	A	255	GLU	-1	-0.810	-0.915	17.695	-0.148	-0.148	0.000	0.000	0.000	0.000
253	A	256	LEU	0	0.018	0.024	17.754	0.024	0.024	0.000	0.000	0.000	0.000
254	A	257	ASN	0	-0.002	-0.026	18.160	0.086	0.086	0.000	0.000	0.000	0.000
255	A	258	GLN	0	-0.027	-0.014	13.941	-0.055	-0.055	0.000	0.000	0.000	0.000
256	A	259	VAL	0	0.076	0.045	13.548	0.045	0.045	0.000	0.000	0.000	0.000
257	A	260	ILE	0	-0.012	0.000	15.230	0.113	0.113	0.000	0.000	0.000	0.000
258	A	261	GLU	-1	-0.840	-0.917	12.071	-0.523	-0.523	0.000	0.000	0.000	0.000
259	A	262	ASP	-1	-0.773	-0.875	9.713	-0.259	-0.259	0.000	0.000	0.000	0.000
260	A	263	LEU	0	0.003	-0.001	11.470	0.280	0.280	0.000	0.000	0.000	0.000
261	A	264	PHE	0	-0.021	-0.028	13.439	0.116	0.116	0.000	0.000	0.000	0.000
262	A	265	LEU	0	-0.076	-0.040	7.133	0.095	0.095	0.000	0.000	0.000	0.000
263	A	266	GLN	0	0.015	0.003	7.648	0.415	0.415	0.000	0.000	0.000	0.000
264	A	267	VAL	0	-0.006	0.015	11.465	-0.088	-0.088	0.000	0.000	0.000	0.000
265	A	268	GLN	0	-0.001	-0.024	10.682	0.203	0.203	0.000	0.000	0.000	0.000
266	A	269	LYS	1	0.859	0.924	15.027	-0.916	-0.916	0.000	0.000	0.000	0.000
267	A	270	LYS	1	0.784	0.868	18.358	-0.487	-0.487	0.000	0.000	0.000	0.000
268	A	271	LEU	0	0.009	0.015	16.619	0.029	0.029	0.000	0.000	0.000	0.000
269	A	272	VAL	0	0.004	0.018	19.672	-0.023	-0.023	0.000	0.000	0.000	0.000
270	A	273	ILE	0	-0.023	-0.016	19.504	-0.010	-0.010	0.000	0.000	0.000	0.000
271	A	274	CYS	0	-0.007	0.017	23.568	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	275	THR	0	0.021	-0.005	25.270	-0.011	-0.011	0.000	0.000	0.000	0.000
273	A	276	PRO	0	0.028	0.025	27.393	0.006	0.006	0.000	0.000	0.000	0.000
274	A	277	TYR	0	-0.024	-0.008	28.955	-0.004	-0.004	0.000	0.000	0.000	0.000
275	A	278	PHE	0	0.030	0.040	23.520	-0.009	-0.009	0.000	0.000	0.000	0.000
276	A	279	ASN	0	-0.030	-0.050	25.469	-0.027	-0.027	0.000	0.000	0.000	0.000
277	A	280	PHE	0	0.094	0.063	20.040	-0.024	-0.024	0.000	0.000	0.000	0.000
278	A	281	PRO	0	-0.013	0.014	18.767	-0.028	-0.028	0.000	0.000	0.000	0.000
279	A	282	ARG	1	0.878	0.923	18.011	0.227	0.227	0.000	0.000	0.000	0.000
280	A	283	THR	0	-0.014	-0.013	13.797	0.014	0.014	0.000	0.000	0.000	0.000
281	A	284	LEU	0	0.052	0.029	13.505	0.030	0.030	0.000	0.000	0.000	0.000
282	A	285	GLN	0	-0.019	-0.009	15.570	0.047	0.047	0.000	0.000	0.000	0.000
283	A	286	HIS	0	0.042	0.026	9.387	0.075	0.075	0.000	0.000	0.000	0.000
284	A	287	LYS	1	0.812	0.923	10.059	0.457	0.457	0.000	0.000	0.000	0.000
285	A	288	ILE	0	0.052	0.027	12.351	0.162	0.162	0.000	0.000	0.000	0.000
286	A	289	ALA	0	0.001	0.000	14.068	0.063	0.063	0.000	0.000	0.000	0.000
287	A	290	THR	0	-0.042	-0.032	8.140	0.072	0.072	0.000	0.000	0.000	0.000
288	A	291	LEU	0	-0.006	0.003	11.419	0.205	0.205	0.000	0.000	0.000	0.000
289	A	292	LEU	0	-0.004	0.003	13.519	0.053	0.053	0.000	0.000	0.000	0.000
290	A	293	GLU	-1	-0.886	-0.946	13.457	0.298	0.298	0.000	0.000	0.000	0.000
291	A	294	ASN	0	-0.110	-0.059	10.487	0.237	0.237	0.000	0.000	0.000	0.000
292	A	295	GLY	0	0.020	0.017	13.751	0.116	0.116	0.000	0.000	0.000	0.000
293	A	296	LYS	1	0.806	0.923	12.395	-1.611	-1.611	0.000	0.000	0.000	0.000
294	A	297	ARG	1	0.961	0.993	16.628	-0.625	-0.625	0.000	0.000	0.000	0.000
295	A	298	VAL	0	-0.029	-0.021	18.111	0.030	0.030	0.000	0.000	0.000	0.000
296	A	299	GLU	-1	-0.754	-0.827	20.936	0.219	0.219	0.000	0.000	0.000	0.000
297	A	300	ILE	0	-0.031	-0.030	21.472	-0.005	-0.005	0.000	0.000	0.000	0.000
298	A	301	ILE	0	0.025	0.016	25.283	-0.010	-0.010	0.000	0.000	0.000	0.000
299	A	302	VAL	0	-0.028	0.003	27.865	-0.012	-0.012	0.000	0.000	0.000	0.000
300	A	303	GLY	0	0.068	0.038	30.494	0.007	0.007	0.000	0.000	0.000	0.000
301	A	304	ASP	-1	-0.811	-0.897	33.835	0.038	0.038	0.000	0.000	0.000	0.000
302	A	305	LYS	1	0.720	0.838	36.415	-0.022	-0.022	0.000	0.000	0.000	0.000
303	A	306	VAL	0	-0.021	-0.021	37.871	-0.007	-0.007	0.000	0.000	0.000	0.000
304	A	307	ALA	0	0.010	0.034	37.285	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	308	ASN	0	-0.006	-0.017	34.834	-0.008	-0.008	0.000	0.000	0.000	0.000
306	A	309	ASP	-1	-0.772	-0.879	37.970	-0.015	-0.015	0.000	0.000	0.000	0.000
307	A	310	PHE	0	-0.056	-0.027	36.576	-0.006	-0.006	0.000	0.000	0.000	0.000
308	A	311	TYR	0	-0.020	-0.014	40.453	-0.003	-0.003	0.000	0.000	0.000	0.000
309	A	312	ILE	0	-0.051	-0.024	42.080	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	313	PRO	0	0.023	0.014	45.358	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	314	PRO	0	-0.026	-0.015	46.055	-0.004	-0.004	0.000	0.000	0.000	0.000
312	A	315	GLU	-1	-0.871	-0.932	48.430	0.003	0.003	0.000	0.000	0.000	0.000
313	A	316	GLN	0	-0.018	-0.004	49.982	0.001	0.001	0.000	0.000	0.000	0.000
314	A	317	PRO	0	0.000	-0.006	50.628	-0.003	-0.003	0.000	0.000	0.000	0.000
315	A	318	PHE	0	0.051	0.021	43.109	-0.003	-0.003	0.000	0.000	0.000	0.000
316	A	319	LYS	1	0.916	0.949	46.540	0.028	0.028	0.000	0.000	0.000	0.000
317	A	320	MET	0	0.009	0.000	42.042	0.001	0.001	0.000	0.000	0.000	0.000
318	A	321	ALA	0	0.031	0.010	40.630	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	322	GLY	0	0.079	0.049	40.086	0.001	0.001	0.000	0.000	0.000	0.000
320	A	323	ALA	0	-0.017	-0.022	39.255	0.005	0.005	0.000	0.000	0.000	0.000
321	A	324	LEU	0	-0.049	-0.017	34.916	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	325	PRO	0	0.028	0.019	34.941	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	326	TYR	0	0.069	0.037	35.051	0.006	0.006	0.000	0.000	0.000	0.000
324	A	327	LEU	0	-0.071	-0.009	32.242	-0.004	-0.004	0.000	0.000	0.000	0.000
325	A	328	TYR	0	-0.018	-0.015	29.770	-0.011	-0.011	0.000	0.000	0.000	0.000
326	A	329	GLU	-1	-0.701	-0.832	30.392	0.022	0.022	0.000	0.000	0.000	0.000
327	A	330	SER	0	-0.004	-0.023	31.567	0.002	0.002	0.000	0.000	0.000	0.000
328	A	331	ASN	0	-0.115	-0.066	25.510	-0.020	-0.020	0.000	0.000	0.000	0.000
329	A	332	LEU	0	0.030	0.018	26.821	0.002	0.002	0.000	0.000	0.000	0.000
330	A	333	ARG	1	0.882	0.944	27.824	-0.006	-0.006	0.000	0.000	0.000	0.000
331	A	334	ARG	1	0.942	0.970	25.834	0.069	0.069	0.000	0.000	0.000	0.000
332	A	335	PHE	0	-0.048	-0.024	20.134	-0.006	-0.006	0.000	0.000	0.000	0.000
333	A	336	CYS	0	-0.008	-0.017	24.236	0.024	0.024	0.000	0.000	0.000	0.000
334	A	337	GLU	-1	-0.878	-0.914	26.713	0.022	0.022	0.000	0.000	0.000	0.000
335	A	338	LYS	1	0.862	0.944	18.228	-0.076	-0.076	0.000	0.000	0.000	0.000
336	A	339	PHE	0	-0.039	-0.034	17.654	0.002	0.002	0.000	0.000	0.000	0.000
337	A	340	GLU	-1	-0.800	-0.879	23.073	0.126	0.126	0.000	0.000	0.000	0.000
338	A	341	THR	0	0.053	0.031	23.278	0.022	0.022	0.000	0.000	0.000	0.000
339	A	342	GLN	0	0.016	0.015	18.804	-0.023	-0.023	0.000	0.000	0.000	0.000
340	A	343	ILE	0	-0.056	-0.021	23.431	0.016	0.016	0.000	0.000	0.000	0.000
341	A	344	GLU	-1	-0.947	-0.967	26.665	0.197	0.197	0.000	0.000	0.000	0.000
342	A	345	SER	0	-0.045	-0.040	24.721	0.013	0.013	0.000	0.000	0.000	0.000
343	A	346	GLY	0	-0.012	-0.003	26.759	0.021	0.021	0.000	0.000	0.000	0.000
344	A	347	GLN	0	-0.118	-0.054	18.059	-0.008	-0.008	0.000	0.000	0.000	0.000
345	A	348	LEU	0	-0.031	-0.025	21.668	0.030	0.030	0.000	0.000	0.000	0.000
346	A	349	VAL	0	0.007	0.001	23.614	-0.031	-0.031	0.000	0.000	0.000	0.000
347	A	350	VAL	0	0.029	0.011	25.962	-0.004	-0.004	0.000	0.000	0.000	0.000
348	A	351	ARG	1	0.832	0.893	27.928	-0.195	-0.195	0.000	0.000	0.000	0.000
349	A	352	LEU	0	0.000	-0.001	30.861	-0.010	-0.010	0.000	0.000	0.000	0.000
350	A	353	TRP	0	0.021	0.010	33.734	0.000	0.000	0.000	0.000	0.000	0.000
351	A	354	ARG	1	0.860	0.893	35.822	-0.053	-0.053	0.000	0.000	0.000	0.000
352	A	355	ASP	-1	-0.811	-0.866	39.536	0.064	0.064	0.000	0.000	0.000	0.000
353	A	356	GLY	0	0.036	0.018	42.641	-0.005	-0.005	0.000	0.000	0.000	0.000
354	A	357	ASP	-1	-0.858	-0.913	44.239	0.021	0.021	0.000	0.000	0.000	0.000
355	A	358	ASN	0	0.034	0.035	42.570	-0.009	-0.009	0.000	0.000	0.000	0.000
356	A	359	THR	0	-0.056	-0.035	39.139	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	360	TYR	0	-0.028	-0.031	29.952	0.007	0.007	0.000	0.000	0.000	0.000
358	A	361	HIS	0	-0.088	-0.053	33.419	-0.019	-0.019	0.000	0.000	0.000	0.000
359	A	362	LEU	0	0.026	0.032	30.926	-0.003	-0.003	0.000	0.000	0.000	0.000
360	A	363	LYS	1	0.791	0.903	27.449	-0.027	-0.027	0.000	0.000	0.000	0.000
361	A	364	GLY	0	0.006	0.004	25.506	0.003	0.003	0.000	0.000	0.000	0.000
362	A	365	VAL	0	-0.007	0.001	18.956	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	366	TRP	0	-0.007	0.012	22.185	-0.004	-0.004	0.000	0.000	0.000	0.000
364	A	367	VAL	0	0.023	0.005	15.850	0.022	0.022	0.000	0.000	0.000	0.000
365	A	368	ASP	-1	-0.718	-0.844	17.042	0.915	0.915	0.000	0.000	0.000	0.000
366	A	369	ASP	-1	-0.801	-0.886	20.201	0.401	0.401	0.000	0.000	0.000	0.000
367	A	370	ARG	1	0.872	0.945	14.943	-0.868	-0.868	0.000	0.000	0.000	0.000
368	A	371	TYR	0	0.035	0.015	15.621	0.019	0.019	0.000	0.000	0.000	0.000
369	A	372	ILE	0	0.000	-0.005	20.943	0.007	0.007	0.000	0.000	0.000	0.000
370	A	373	LEU	0	-0.009	0.008	20.696	-0.021	-0.021	0.000	0.000	0.000	0.000
371	A	374	LEU	0	0.006	0.022	23.608	-0.002	-0.002	0.000	0.000	0.000	0.000
372	A	375	THR	0	-0.026	-0.053	23.913	-0.019	-0.019	0.000	0.000	0.000	0.000
373	A	376	GLY	0	0.037	0.021	26.847	0.008	0.008	0.000	0.000	0.000	0.000
374	A	377	ASN	0	0.008	0.012	22.072	-0.007	-0.007	0.000	0.000	0.000	0.000
375	A	378	ASN	0	-0.026	-0.023	25.902	0.031	0.031	0.000	0.000	0.000	0.000
376	A	379	LEU	0	-0.027	0.001	20.786	0.004	0.004	0.000	0.000	0.000	0.000
377	A	380	ASN	0	0.030	0.001	23.266	-0.008	-0.008	0.000	0.000	0.000	0.000
378	A	381	PRO	0	-0.026	-0.033	22.820	-0.025	-0.025	0.000	0.000	0.000	0.000
379	A	382	ARG	1	0.685	0.812	23.925	0.117	0.117	0.000	0.000	0.000	0.000
380	A	383	ALA	0	0.092	0.055	24.026	-0.021	-0.021	0.000	0.000	0.000	0.000
381	A	384	TRP	0	-0.022	-0.015	16.672	0.006	0.006	0.000	0.000	0.000	0.000
382	A	385	ARG	1	0.884	0.943	21.450	0.298	0.298	0.000	0.000	0.000	0.000
383	A	386	LEU	0	-0.100	-0.033	24.094	-0.006	-0.006	0.000	0.000	0.000	0.000
384	A	387	ASP	-1	-0.702	-0.821	27.478	-0.139	-0.139	0.000	0.000	0.000	0.000
385	A	388	ALA	0	0.015	0.021	27.060	-0.022	-0.022	0.000	0.000	0.000	0.000
386	A	389	GLU	-1	-0.809	-0.938	25.239	-0.055	-0.055	0.000	0.000	0.000	0.000
387	A	390	ASN	0	0.040	0.008	25.754	-0.009	-0.009	0.000	0.000	0.000	0.000
388	A	391	GLY	0	0.006	0.012	24.909	0.009	0.009	0.000	0.000	0.000	0.000
389	A	392	LEU	0	0.007	0.019	25.747	-0.009	-0.009	0.000	0.000	0.000	0.000
390	A	393	LEU	0	-0.011	-0.007	18.471	0.018	0.018	0.000	0.000	0.000	0.000
391	A	394	ILE	0	0.039	0.018	23.032	0.002	0.002	0.000	0.000	0.000	0.000
392	A	395	TYR	0	-0.026	-0.019	19.644	0.063	0.063	0.000	0.000	0.000	0.000
393	A	396	ASP	-1	-0.748	-0.892	22.673	0.291	0.291	0.000	0.000	0.000	0.000
394	A	397	PRO	0	-0.024	-0.014	21.844	0.033	0.033	0.000	0.000	0.000	0.000
395	A	398	GLN	0	-0.059	-0.026	23.145	0.036	0.036	0.000	0.000	0.000	0.000
396	A	399	GLN	0	-0.061	-0.031	23.634	-0.017	-0.017	0.000	0.000	0.000	0.000
397	A	400	GLN	0	0.037	0.020	27.645	-0.006	-0.006	0.000	0.000	0.000	0.000
398	A	401	LEU	0	-0.009	-0.002	28.625	-0.022	-0.022	0.000	0.000	0.000	0.000
399	A	402	LEU	0	-0.008	0.011	26.813	-0.012	-0.012	0.000	0.000	0.000	0.000
400	A	403	ALA	0	0.084	0.039	29.563	-0.009	-0.009	0.000	0.000	0.000	0.000
401	A	404	GLN	0	-0.046	-0.027	32.809	-0.008	-0.008	0.000	0.000	0.000	0.000
402	A	405	VAL	0	0.004	0.002	27.037	-0.012	-0.012	0.000	0.000	0.000	0.000
403	A	406	GLU	-1	-0.912	-0.968	30.256	0.269	0.269	0.000	0.000	0.000	0.000
404	A	407	LYS	1	0.946	0.979	31.857	-0.142	-0.142	0.000	0.000	0.000	0.000
405	A	408	GLU	-1	-0.759	-0.862	30.191	0.146	0.146	0.000	0.000	0.000	0.000
406	A	409	GLN	0	0.033	0.001	25.956	-0.003	-0.003	0.000	0.000	0.000	0.000
407	A	410	ASN	0	0.009	0.002	31.455	0.000	0.000	0.000	0.000	0.000	0.000
408	A	411	GLN	0	0.009	0.014	34.493	-0.007	-0.007	0.000	0.000	0.000	0.000
409	A	412	ILE	0	-0.027	-0.011	30.857	-0.008	-0.008	0.000	0.000	0.000	0.000
410	A	413	ARG	1	0.780	0.842	27.952	-0.248	-0.248	0.000	0.000	0.000	0.000
411	A	414	GLN	0	-0.008	0.034	34.168	0.000	0.000	0.000	0.000	0.000	0.000
412	A	415	HIS	0	0.025	0.026	37.655	0.001	0.001	0.000	0.000	0.000	0.000
413	A	416	THR	0	-0.087	-0.061	33.095	-0.002	-0.002	0.000	0.000	0.000	0.000
414	A	417	LYS	1	0.940	0.968	35.608	-0.077	-0.077	0.000	0.000	0.000	0.000
415	A	418	VAL	0	0.019	0.007	30.790	-0.003	-0.003	0.000	0.000	0.000	0.000
416	A	419	LEU	0	-0.044	-0.012	29.624	-0.009	-0.009	0.000	0.000	0.000	0.000
417	A	420	LYS	1	0.831	0.875	31.362	-0.098	-0.098	0.000	0.000	0.000	0.000
418	A	421	HIS	0	0.048	0.034	31.862	0.000	0.000	0.000	0.000	0.000	0.000
419	A	422	TYR	0	-0.039	-0.039	29.728	-0.005	-0.005	0.000	0.000	0.000	0.000
420	A	423	THR	0	-0.078	-0.073	31.648	-0.014	-0.014	0.000	0.000	0.000	0.000
421	A	424	GLU	-1	-0.813	-0.869	34.951	0.095	0.095	0.000	0.000	0.000	0.000
422	A	425	LEU	0	-0.025	0.000	31.745	-0.005	-0.005	0.000	0.000	0.000	0.000
423	A	426	GLU	-1	-0.776	-0.885	35.942	0.011	0.011	0.000	0.000	0.000	0.000
424	A	427	GLU	-1	-0.819	-0.892	36.547	-0.024	-0.024	0.000	0.000	0.000	0.000
425	A	428	LEU	0	-0.019	-0.019	36.439	-0.003	-0.003	0.000	0.000	0.000	0.000
426	A	429	ASN	0	-0.110	-0.077	38.730	0.002	0.002	0.000	0.000	0.000	0.000
427	A	430	GLN	0	0.028	0.008	40.889	0.005	0.005	0.000	0.000	0.000	0.000
428	A	431	TYR	0	-0.042	-0.016	36.119	-0.005	-0.005	0.000	0.000	0.000	0.000
429	A	432	PRO	0	0.081	0.042	42.505	-0.003	-0.003	0.000	0.000	0.000	0.000
430	A	433	GLU	-1	-0.733	-0.843	44.885	-0.040	-0.040	0.000	0.000	0.000	0.000
431	A	434	PRO	0	-0.005	-0.002	46.178	-0.005	-0.005	0.000	0.000	0.000	0.000
432	A	435	VAL	0	0.031	0.021	40.514	-0.007	-0.007	0.000	0.000	0.000	0.000
433	A	436	GLN	0	-0.013	-0.007	41.584	-0.013	-0.013	0.000	0.000	0.000	0.000
434	A	437	LYS	1	0.794	0.858	42.241	0.033	0.033	0.000	0.000	0.000	0.000
435	A	438	LEU	0	-0.040	0.003	40.856	-0.007	-0.007	0.000	0.000	0.000	0.000
436	A	439	LEU	0	0.055	0.019	36.550	-0.011	-0.011	0.000	0.000	0.000	0.000
437	A	440	LYS	1	0.937	0.971	37.966	0.033	0.033	0.000	0.000	0.000	0.000
438	A	441	LYS	1	0.894	0.972	40.104	0.064	0.064	0.000	0.000	0.000	0.000
439	A	442	PHE	0	0.041	0.004	36.220	-0.010	-0.010	0.000	0.000	0.000	0.000
440	A	443	ALA	0	0.043	0.036	34.305	-0.012	-0.012	0.000	0.000	0.000	0.000
441	A	444	ARG	1	0.888	0.934	34.661	0.075	0.075	0.000	0.000	0.000	0.000
442	A	445	ILE	0	0.019	0.003	36.316	-0.011	-0.011	0.000	0.000	0.000	0.000
443	A	446	LYS	1	0.877	0.939	31.063	0.149	0.149	0.000	0.000	0.000	0.000
444	A	447	ALA	0	0.081	0.045	32.487	-0.009	-0.009	0.000	0.000	0.000	0.000
445	A	448	ASP	-1	-0.740	-0.869	31.162	-0.133	-0.133	0.000	0.000	0.000	0.000
446	A	449	LYS	1	0.821	0.900	27.457	0.158	0.158	0.000	0.000	0.000	0.000
447	A	450	LEU	0	0.043	0.025	28.942	-0.009	-0.009	0.000	0.000	0.000	0.000
448	A	451	VAL	0	0.056	0.023	30.899	-0.003	-0.003	0.000	0.000	0.000	0.000
449	A	452	LYS	1	0.833	0.910	27.051	0.112	0.112	0.000	0.000	0.000	0.000
450	A	453	MET	0	-0.056	-0.029	25.591	-0.022	-0.022	0.000	0.000	0.000	0.000
451	A	454	ILE	0	0.010	0.017	27.785	-0.012	-0.012	0.000	0.000	0.000	0.000
452	A	455	LEU	0	0.019	0.035	29.921	0.006	0.006	0.000	0.000	0.000	0.000

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