FMO DATABASE

FMODB ID: RYYL8

Calculation Name: 4NLE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4NLE

Chain ID: A

ChEMBL ID:

UniProt ID: A0R4I6

Base Structure: X-ray

Registration Date: 2023-09-27

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	468
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7652301.864432
FMO2-HF: Nuclear repulsion	7473771.850949
FMO2-HF: Total energy	-178530.013483
FMO2-MP2: Total energy	-179052.151363

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:THR)

Summations of interaction energy for fragment #1(A:4:THR)

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.
0.651	3.059	-0.015	-1.099	-1.294	0.005

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.022 / q_NPA : 0.006

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

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

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

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

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	6	PRO	0	0.020	0.030	3.809	-0.971	1.437	-0.015	-1.099	-1.294	0.005
4	A	7	ASN	0	0.009	-0.018	5.449	-0.246	-0.246	0.000	0.000	0.000	0.000
5	A	8	VAL	0	0.017	-0.008	8.722	0.101	0.101	0.000	0.000	0.000	0.000
6	A	9	LEU	0	0.006	-0.001	11.226	0.053	0.053	0.000	0.000	0.000	0.000
7	A	10	ALA	0	0.047	0.019	11.191	0.032	0.032	0.000	0.000	0.000	0.000
8	A	11	ASN	0	-0.069	-0.031	8.988	0.056	0.056	0.000	0.000	0.000	0.000
9	A	12	ARG	1	0.886	0.942	11.730	0.599	0.599	0.000	0.000	0.000	0.000
10	A	13	TYR	0	-0.024	-0.020	14.926	-0.007	-0.007	0.000	0.000	0.000	0.000
11	A	14	ALA	0	0.016	0.033	16.121	0.012	0.012	0.000	0.000	0.000	0.000
12	A	15	SER	0	0.051	0.003	17.765	0.015	0.015	0.000	0.000	0.000	0.000
13	A	16	ASP	-1	-0.874	-0.954	18.108	0.097	0.097	0.000	0.000	0.000	0.000
14	A	17	GLU	-1	-0.885	-0.941	19.011	0.058	0.058	0.000	0.000	0.000	0.000
15	A	18	MET	0	-0.015	0.008	18.679	0.014	0.014	0.000	0.000	0.000	0.000
16	A	19	VAL	0	-0.013	-0.019	13.626	0.012	0.012	0.000	0.000	0.000	0.000
17	A	20	ALA	0	-0.007	0.000	15.801	0.040	0.040	0.000	0.000	0.000	0.000
18	A	21	ILE	0	-0.016	0.003	18.094	0.019	0.019	0.000	0.000	0.000	0.000
19	A	22	TRP	0	-0.031	-0.025	15.527	0.004	0.004	0.000	0.000	0.000	0.000
20	A	23	SER	0	-0.029	0.010	13.366	0.029	0.029	0.000	0.000	0.000	0.000
21	A	24	PRO	0	0.013	-0.019	10.302	-0.029	-0.029	0.000	0.000	0.000	0.000
22	A	25	GLU	-1	-0.883	-0.956	13.098	0.481	0.481	0.000	0.000	0.000	0.000
23	A	26	ALA	0	0.023	0.026	15.751	-0.032	-0.032	0.000	0.000	0.000	0.000
24	A	27	LYS	1	0.855	0.934	16.980	-0.149	-0.149	0.000	0.000	0.000	0.000
25	A	28	ILE	0	0.002	0.009	16.005	-0.020	-0.020	0.000	0.000	0.000	0.000
26	A	29	ILE	0	0.026	0.013	18.995	-0.023	-0.023	0.000	0.000	0.000	0.000
27	A	30	ALA	0	-0.014	-0.007	21.556	-0.018	-0.018	0.000	0.000	0.000	0.000
28	A	31	GLU	-1	-0.858	-0.943	20.014	0.153	0.153	0.000	0.000	0.000	0.000
29	A	32	ARG	1	0.862	0.939	20.431	-0.226	-0.226	0.000	0.000	0.000	0.000
30	A	33	ARG	1	0.832	0.896	25.042	-0.141	-0.141	0.000	0.000	0.000	0.000
31	A	34	LEU	0	-0.007	0.012	26.830	-0.009	-0.009	0.000	0.000	0.000	0.000
32	A	35	TRP	0	-0.005	-0.028	22.810	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	36	LEU	0	0.024	0.016	29.051	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	37	ALA	0	-0.041	0.001	31.295	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	38	VAL	0	0.025	0.010	31.915	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	39	LEU	0	-0.036	-0.014	32.961	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	40	ARG	1	0.895	0.916	32.301	-0.086	-0.086	0.000	0.000	0.000	0.000
38	A	41	ALA	0	0.003	0.013	36.817	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	42	GLN	0	-0.012	-0.036	35.407	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	43	ALA	0	-0.030	-0.007	39.034	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	44	GLU	-1	-0.855	-0.906	40.868	0.044	0.044	0.000	0.000	0.000	0.000
42	A	45	LEU	0	-0.052	-0.016	41.251	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	46	GLY	0	-0.021	-0.003	44.065	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	47	VAL	0	-0.028	-0.010	39.168	0.000	0.000	0.000	0.000	0.000	0.000
45	A	48	ALA	0	-0.027	-0.026	40.640	0.001	0.001	0.000	0.000	0.000	0.000
46	A	49	VAL	0	0.027	0.017	40.269	0.003	0.003	0.000	0.000	0.000	0.000
47	A	50	PRO	0	-0.049	-0.025	38.336	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	51	ASP	-1	-0.897	-0.955	39.456	0.062	0.062	0.000	0.000	0.000	0.000
49	A	52	GLY	0	0.007	0.018	38.765	0.001	0.001	0.000	0.000	0.000	0.000
50	A	53	VAL	0	-0.047	-0.031	34.565	0.005	0.005	0.000	0.000	0.000	0.000
51	A	54	VAL	0	0.026	0.008	33.567	0.007	0.007	0.000	0.000	0.000	0.000
52	A	55	GLU	-1	-0.822	-0.919	33.191	0.084	0.084	0.000	0.000	0.000	0.000
53	A	56	ASP	-1	-0.836	-0.909	32.213	0.108	0.108	0.000	0.000	0.000	0.000
54	A	57	TYR	0	0.010	0.002	28.272	0.004	0.004	0.000	0.000	0.000	0.000
55	A	58	GLU	-1	-0.862	-0.920	28.240	0.101	0.101	0.000	0.000	0.000	0.000
56	A	59	ARG	1	0.859	0.936	29.037	-0.118	-0.118	0.000	0.000	0.000	0.000
57	A	60	VAL	0	-0.034	-0.018	25.257	0.006	0.006	0.000	0.000	0.000	0.000
58	A	61	LEU	0	0.003	0.025	24.256	0.016	0.016	0.000	0.000	0.000	0.000
59	A	62	GLU	-1	-0.846	-0.928	22.601	0.158	0.158	0.000	0.000	0.000	0.000
60	A	63	ASN	0	-0.056	-0.010	20.908	0.035	0.035	0.000	0.000	0.000	0.000
61	A	64	VAL	0	0.000	0.007	15.572	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	65	ASP	-1	-0.801	-0.897	14.716	0.466	0.466	0.000	0.000	0.000	0.000
63	A	66	LEU	0	0.016	-0.010	10.398	-0.011	-0.011	0.000	0.000	0.000	0.000
64	A	67	GLU	-1	-0.957	-0.978	10.404	0.666	0.666	0.000	0.000	0.000	0.000
65	A	68	SER	0	-0.060	-0.021	11.563	-0.035	-0.035	0.000	0.000	0.000	0.000
66	A	69	ILE	0	0.004	-0.012	14.320	-0.030	-0.030	0.000	0.000	0.000	0.000
67	A	70	ALA	0	0.018	0.004	10.284	-0.026	-0.026	0.000	0.000	0.000	0.000
68	A	71	ALA	0	-0.059	-0.031	12.342	-0.019	-0.019	0.000	0.000	0.000	0.000
69	A	72	ARG	1	0.897	0.952	14.319	-0.270	-0.270	0.000	0.000	0.000	0.000
70	A	73	GLU	-1	-0.889	-0.903	13.764	0.259	0.259	0.000	0.000	0.000	0.000
71	A	74	ARG	1	0.917	0.981	9.737	-0.555	-0.555	0.000	0.000	0.000	0.000
72	A	75	VAL	0	0.027	0.048	15.946	-0.030	-0.030	0.000	0.000	0.000	0.000
73	A	76	THR	0	-0.149	-0.158	19.363	-0.027	-0.027	0.000	0.000	0.000	0.000
74	A	77	ARG	1	0.972	1.027	18.895	-0.141	-0.141	0.000	0.000	0.000	0.000
75	A	78	HIS	0	0.041	-0.030	20.552	-0.008	-0.008	0.000	0.000	0.000	0.000
76	A	79	ASP	-1	-0.870	-0.939	17.073	0.164	0.164	0.000	0.000	0.000	0.000
77	A	80	VAL	0	-0.004	-0.001	18.615	0.012	0.012	0.000	0.000	0.000	0.000
78	A	81	LYS	1	0.965	0.979	21.390	-0.121	-0.121	0.000	0.000	0.000	0.000
79	A	82	ALA	0	-0.018	-0.004	18.092	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	83	ARG	1	0.881	0.931	16.468	-0.190	-0.190	0.000	0.000	0.000	0.000
81	A	84	ILE	0	-0.085	-0.013	19.912	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	85	GLU	-1	-0.912	-0.972	19.144	0.262	0.262	0.000	0.000	0.000	0.000
83	A	86	GLU	-1	-0.830	-0.942	22.566	0.150	0.150	0.000	0.000	0.000	0.000
84	A	87	PHE	0	-0.029	-0.009	24.268	-0.009	-0.009	0.000	0.000	0.000	0.000
85	A	88	ASN	0	-0.037	-0.018	22.355	-0.019	-0.019	0.000	0.000	0.000	0.000
86	A	89	ALA	0	-0.034	0.005	25.885	0.007	0.007	0.000	0.000	0.000	0.000
87	A	90	LEU	0	0.053	0.022	28.634	0.000	0.000	0.000	0.000	0.000	0.000
88	A	91	ALA	0	-0.026	-0.018	30.213	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	92	GLY	0	-0.021	-0.003	30.299	0.004	0.004	0.000	0.000	0.000	0.000
90	A	93	HIS	1	0.713	0.842	30.558	-0.113	-0.113	0.000	0.000	0.000	0.000
91	A	94	GLU	-1	-0.882	-0.947	30.316	0.116	0.116	0.000	0.000	0.000	0.000
92	A	95	HIS	0	0.030	0.011	31.757	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	96	VAL	0	0.076	0.051	27.476	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	97	HIS	0	0.014	0.004	27.228	0.004	0.004	0.000	0.000	0.000	0.000
95	A	98	LYS	1	0.840	0.927	30.296	-0.079	-0.079	0.000	0.000	0.000	0.000
96	A	99	GLY	0	0.056	0.023	33.990	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	100	MET	0	-0.015	0.025	28.878	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	101	THR	0	0.014	-0.005	29.362	0.004	0.004	0.000	0.000	0.000	0.000
99	A	102	SER	0	-0.003	-0.021	23.750	0.007	0.007	0.000	0.000	0.000	0.000
100	A	103	ARG	1	0.838	0.890	24.299	-0.033	-0.033	0.000	0.000	0.000	0.000
101	A	104	ASP	-1	-0.719	-0.831	27.071	0.052	0.052	0.000	0.000	0.000	0.000
102	A	105	LEU	0	0.021	0.042	23.079	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	106	THR	0	-0.008	-0.024	21.096	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	107	GLU	-1	-0.750	-0.844	23.551	0.029	0.029	0.000	0.000	0.000	0.000
105	A	108	ASN	0	0.006	-0.023	25.872	-0.009	-0.009	0.000	0.000	0.000	0.000
106	A	109	VAL	0	0.023	0.020	21.806	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	110	GLU	-1	-0.800	-0.886	20.360	0.066	0.066	0.000	0.000	0.000	0.000
108	A	111	GLN	0	0.007	-0.005	22.928	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	112	LEU	0	-0.005	0.017	25.610	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	113	GLN	0	-0.003	-0.010	17.956	-0.010	-0.010	0.000	0.000	0.000	0.000
111	A	114	ILE	0	-0.007	0.012	23.044	-0.008	-0.008	0.000	0.000	0.000	0.000
112	A	115	ARG	1	0.907	0.956	24.589	-0.048	-0.048	0.000	0.000	0.000	0.000
113	A	116	GLN	0	0.002	-0.012	24.271	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	117	SER	0	0.013	-0.009	22.163	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	118	LEU	0	-0.012	-0.018	24.312	-0.009	-0.009	0.000	0.000	0.000	0.000
116	A	119	GLU	-1	-0.797	-0.879	27.558	0.010	0.010	0.000	0.000	0.000	0.000
117	A	120	LEU	0	-0.034	0.003	22.864	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	121	VAL	0	-0.015	-0.013	24.941	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	122	PHE	0	0.013	0.012	27.248	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	123	SER	0	-0.025	-0.010	29.394	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	124	HIS	1	0.860	0.912	24.137	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	125	GLY	0	0.032	0.005	29.524	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	126	VAL	0	-0.010	-0.010	31.615	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	127	ALA	0	-0.001	0.012	31.717	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	128	VAL	0	-0.021	-0.006	30.547	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	129	VAL	0	0.008	-0.007	33.477	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	130	ALA	0	0.023	0.021	36.717	0.000	0.000	0.000	0.000	0.000	0.000
128	A	131	ARG	1	0.834	0.911	34.101	0.018	0.018	0.000	0.000	0.000	0.000
129	A	132	LEU	0	-0.039	-0.020	35.429	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	133	ALA	0	0.025	0.011	38.575	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	134	GLU	-1	-0.844	-0.910	39.225	-0.021	-0.021	0.000	0.000	0.000	0.000
132	A	135	ARG	1	0.793	0.889	37.051	0.043	0.043	0.000	0.000	0.000	0.000
133	A	136	ALA	0	-0.028	-0.014	41.860	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	137	VAL	0	0.008	0.001	44.289	0.000	0.000	0.000	0.000	0.000	0.000
135	A	138	VAL	0	-0.026	-0.005	44.282	0.000	0.000	0.000	0.000	0.000	0.000
136	A	139	TYR	0	-0.017	-0.020	41.385	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	140	ARG	1	0.799	0.880	46.879	0.020	0.020	0.000	0.000	0.000	0.000
138	A	141	ASP	-1	-0.808	-0.903	49.320	-0.024	-0.024	0.000	0.000	0.000	0.000
139	A	142	LEU	0	-0.042	-0.009	46.516	0.000	0.000	0.000	0.000	0.000	0.000
140	A	143	VAL	0	-0.005	-0.010	49.462	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	144	MET	0	-0.014	-0.009	44.681	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	145	ALA	0	0.027	0.021	50.151	0.001	0.001	0.000	0.000	0.000	0.000
143	A	146	GLY	0	0.011	0.000	47.957	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	147	ARG	1	0.744	0.843	44.859	0.056	0.056	0.000	0.000	0.000	0.000
145	A	148	SER	0	0.021	0.022	46.936	0.001	0.001	0.000	0.000	0.000	0.000
146	A	149	HIS	0	0.022	-0.009	45.846	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	150	ASN	0	-0.007	-0.005	42.084	0.000	0.000	0.000	0.000	0.000	0.000
148	A	151	VAL	0	0.033	0.033	45.073	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	152	ALA	0	0.004	-0.004	48.526	0.001	0.001	0.000	0.000	0.000	0.000
150	A	153	ALA	0	-0.008	-0.006	50.478	0.001	0.001	0.000	0.000	0.000	0.000
151	A	154	GLN	0	0.027	0.011	52.754	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	155	ALA	0	-0.002	0.008	52.034	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	156	THR	0	-0.006	-0.008	47.797	0.001	0.001	0.000	0.000	0.000	0.000
154	A	157	THR	0	0.021	0.006	49.193	0.000	0.000	0.000	0.000	0.000	0.000
155	A	158	LEU	0	0.014	-0.008	41.989	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	159	GLY	0	0.028	0.026	44.092	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	160	LYS	1	0.977	0.982	44.852	0.033	0.033	0.000	0.000	0.000	0.000
158	A	161	ARG	1	0.862	0.943	42.019	0.050	0.050	0.000	0.000	0.000	0.000
159	A	162	PHE	0	0.024	0.012	37.525	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	163	ALA	0	0.054	0.029	40.690	0.000	0.000	0.000	0.000	0.000	0.000
161	A	164	SER	0	-0.053	-0.048	42.540	0.001	0.001	0.000	0.000	0.000	0.000
162	A	165	ALA	0	0.018	0.011	37.221	0.000	0.000	0.000	0.000	0.000	0.000
163	A	166	ALA	0	0.003	0.005	37.837	0.000	0.000	0.000	0.000	0.000	0.000
164	A	167	GLU	-1	-0.915	-0.960	39.121	-0.026	-0.026	0.000	0.000	0.000	0.000
165	A	168	GLU	-1	-0.927	-0.963	36.490	-0.053	-0.053	0.000	0.000	0.000	0.000
166	A	169	THR	0	-0.016	-0.038	33.640	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	170	LEU	0	0.021	0.012	36.080	0.002	0.002	0.000	0.000	0.000	0.000
168	A	171	VAL	0	-0.003	0.004	38.747	0.003	0.003	0.000	0.000	0.000	0.000
169	A	172	ALA	0	-0.035	-0.011	33.724	0.002	0.002	0.000	0.000	0.000	0.000
170	A	173	LEU	0	-0.002	0.002	33.018	0.002	0.002	0.000	0.000	0.000	0.000
171	A	174	THR	0	-0.022	-0.001	35.551	0.005	0.005	0.000	0.000	0.000	0.000
172	A	175	ARG	1	0.815	0.915	32.777	0.029	0.029	0.000	0.000	0.000	0.000
173	A	176	LEU	0	-0.035	-0.023	29.902	0.002	0.002	0.000	0.000	0.000	0.000
174	A	177	ARG	1	0.758	0.853	33.620	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	178	GLU	-1	-0.919	-0.963	36.086	-0.009	-0.009	0.000	0.000	0.000	0.000
176	A	179	LEU	0	-0.115	-0.056	30.393	0.002	0.002	0.000	0.000	0.000	0.000
177	A	180	ILE	0	-0.043	-0.031	31.177	0.003	0.003	0.000	0.000	0.000	0.000
178	A	181	ASP	-1	-0.851	-0.923	33.611	0.011	0.011	0.000	0.000	0.000	0.000
179	A	182	ARG	1	0.825	0.910	35.153	0.009	0.009	0.000	0.000	0.000	0.000
180	A	183	TYR	0	-0.032	-0.018	27.914	0.002	0.002	0.000	0.000	0.000	0.000
181	A	184	PRO	0	-0.007	0.008	33.549	0.004	0.004	0.000	0.000	0.000	0.000
182	A	185	LEU	0	-0.006	-0.005	30.509	0.000	0.000	0.000	0.000	0.000	0.000
183	A	186	ARG	1	0.741	0.855	29.738	-0.044	-0.044	0.000	0.000	0.000	0.000
184	A	187	GLY	0	0.046	0.032	32.210	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	188	VAL	0	-0.045	-0.034	32.707	0.003	0.003	0.000	0.000	0.000	0.000
186	A	189	LYS	1	0.815	0.895	33.671	-0.034	-0.034	0.000	0.000	0.000	0.000
187	A	190	GLY	0	0.042	0.035	33.312	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	191	PRO	0	-0.054	-0.040	31.869	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	192	MET	0	0.011	-0.024	32.889	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	193	GLY	0	0.032	0.031	35.327	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	194	THR	0	-0.043	-0.031	36.393	0.000	0.000	0.000	0.000	0.000	0.000
192	A	195	ALA	0	0.009	0.002	37.590	0.000	0.000	0.000	0.000	0.000	0.000
193	A	196	GLN	0	-0.082	-0.036	38.620	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	197	ASP	-1	-0.874	-0.943	36.149	0.050	0.050	0.000	0.000	0.000	0.000
195	A	198	MET	0	-0.015	0.003	35.070	0.001	0.001	0.000	0.000	0.000	0.000
196	A	199	LEU	0	-0.012	0.007	38.574	0.000	0.000	0.000	0.000	0.000	0.000
197	A	200	ASP	-1	-0.869	-0.935	41.234	0.038	0.038	0.000	0.000	0.000	0.000
198	A	201	LEU	0	-0.080	-0.032	37.523	0.001	0.001	0.000	0.000	0.000	0.000
199	A	202	PHE	0	-0.028	-0.018	39.936	0.001	0.001	0.000	0.000	0.000	0.000
200	A	203	GLY	0	0.008	0.003	44.055	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	204	GLY	0	-0.017	-0.010	45.695	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	205	ASP	-1	-0.884	-0.941	46.858	0.030	0.030	0.000	0.000	0.000	0.000
203	A	206	VAL	0	0.028	-0.011	45.889	0.001	0.001	0.000	0.000	0.000	0.000
204	A	207	GLY	0	-0.009	0.001	45.938	0.000	0.000	0.000	0.000	0.000	0.000
205	A	208	LYS	1	0.859	0.921	44.177	-0.038	-0.038	0.000	0.000	0.000	0.000
206	A	209	LEU	0	0.010	0.015	39.592	0.002	0.002	0.000	0.000	0.000	0.000
207	A	210	ALA	0	0.001	-0.003	41.182	0.001	0.001	0.000	0.000	0.000	0.000
208	A	211	ASP	-1	-0.856	-0.910	42.361	0.040	0.040	0.000	0.000	0.000	0.000
209	A	212	LEU	0	0.019	0.002	36.270	0.002	0.002	0.000	0.000	0.000	0.000
210	A	213	GLU	-1	-0.794	-0.883	36.409	0.043	0.043	0.000	0.000	0.000	0.000
211	A	214	ARG	1	0.813	0.891	37.871	-0.034	-0.034	0.000	0.000	0.000	0.000
212	A	215	ARG	1	0.809	0.871	38.220	-0.045	-0.045	0.000	0.000	0.000	0.000
213	A	216	VAL	0	-0.006	-0.004	32.646	0.003	0.003	0.000	0.000	0.000	0.000
214	A	217	ALA	0	-0.005	-0.004	33.903	0.002	0.002	0.000	0.000	0.000	0.000
215	A	218	GLU	-1	-0.860	-0.904	35.168	0.037	0.037	0.000	0.000	0.000	0.000
216	A	219	PHE	0	-0.055	-0.027	29.556	0.002	0.002	0.000	0.000	0.000	0.000
217	A	220	LEU	0	-0.014	-0.004	28.492	0.004	0.004	0.000	0.000	0.000	0.000
218	A	221	GLY	0	-0.003	0.011	31.129	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	222	PHE	0	-0.068	-0.046	29.133	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	223	THR	0	-0.007	-0.029	35.072	0.002	0.002	0.000	0.000	0.000	0.000
221	A	224	GLU	-1	-0.873	-0.894	36.934	0.015	0.015	0.000	0.000	0.000	0.000
222	A	225	VAL	0	0.002	-0.006	36.037	0.003	0.003	0.000	0.000	0.000	0.000
223	A	226	PHE	0	0.003	-0.008	32.900	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	227	THR	0	-0.024	-0.006	37.539	0.002	0.002	0.000	0.000	0.000	0.000
225	A	228	SER	0	-0.012	-0.018	39.823	0.002	0.002	0.000	0.000	0.000	0.000
226	A	229	VAL	0	-0.014	-0.003	34.075	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	230	GLY	0	0.049	0.037	34.842	0.001	0.001	0.000	0.000	0.000	0.000
228	A	231	GLN	0	-0.025	-0.003	28.462	0.006	0.006	0.000	0.000	0.000	0.000
229	A	232	VAL	0	-0.047	-0.015	27.459	0.006	0.006	0.000	0.000	0.000	0.000
230	A	233	TYR	0	-0.007	-0.021	25.699	0.001	0.001	0.000	0.000	0.000	0.000
231	A	234	PRO	0	0.034	0.015	29.991	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	235	ARG	1	0.859	0.874	25.091	-0.014	-0.014	0.000	0.000	0.000	0.000
233	A	236	SER	0	0.023	0.007	28.960	-0.004	-0.004	0.000	0.000	0.000	0.000
234	A	237	LEU	0	-0.019	0.003	30.138	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	238	ASP	-1	-0.738	-0.850	25.282	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	239	HIS	0	0.008	0.005	26.948	-0.009	-0.009	0.000	0.000	0.000	0.000
237	A	240	ASP	-1	-0.794	-0.853	29.015	-0.020	-0.020	0.000	0.000	0.000	0.000
238	A	241	VAL	0	0.049	0.024	25.605	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	242	LEU	0	0.014	0.005	22.232	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	243	SER	0	-0.069	-0.050	26.559	-0.006	-0.006	0.000	0.000	0.000	0.000
241	A	244	ALA	0	0.016	0.010	29.916	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	245	LEU	0	0.007	0.007	23.822	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	246	VAL	0	-0.023	-0.014	26.987	-0.006	-0.006	0.000	0.000	0.000	0.000
244	A	247	GLN	0	-0.011	-0.012	28.699	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	248	PHE	0	0.020	0.003	27.995	0.000	0.000	0.000	0.000	0.000	0.000
246	A	249	GLY	0	0.069	0.035	28.419	0.000	0.000	0.000	0.000	0.000	0.000
247	A	250	ALA	0	-0.075	-0.036	29.325	-0.007	-0.007	0.000	0.000	0.000	0.000
248	A	251	GLY	0	0.055	0.052	32.409	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	252	PRO	0	0.039	0.009	29.988	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	253	SER	0	0.021	0.013	29.556	-0.009	-0.009	0.000	0.000	0.000	0.000
251	A	254	SER	0	-0.027	-0.019	31.209	-0.007	-0.007	0.000	0.000	0.000	0.000
252	A	255	MET	0	0.002	0.015	34.782	0.000	0.000	0.000	0.000	0.000	0.000
253	A	256	ALA	0	0.025	0.010	30.949	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	257	HIS	0	-0.016	-0.018	31.746	-0.006	-0.006	0.000	0.000	0.000	0.000
255	A	258	THR	0	-0.026	-0.019	34.628	0.001	0.001	0.000	0.000	0.000	0.000
256	A	259	ILE	0	0.006	0.004	34.631	0.002	0.002	0.000	0.000	0.000	0.000
257	A	260	ARG	1	0.906	0.952	30.993	0.121	0.121	0.000	0.000	0.000	0.000
258	A	261	LEU	0	-0.045	-0.010	35.408	0.000	0.000	0.000	0.000	0.000	0.000
259	A	262	MET	0	-0.026	-0.008	38.816	0.004	0.004	0.000	0.000	0.000	0.000
260	A	263	ALA	0	0.026	0.013	36.547	0.002	0.002	0.000	0.000	0.000	0.000
261	A	264	GLY	0	-0.020	0.004	38.578	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	265	HIS	0	-0.076	-0.034	39.488	0.003	0.003	0.000	0.000	0.000	0.000
263	A	266	GLU	-1	-0.927	-0.964	41.167	-0.063	-0.063	0.000	0.000	0.000	0.000
264	A	267	LEU	0	-0.022	-0.001	42.188	0.003	0.003	0.000	0.000	0.000	0.000
265	A	268	VAL	0	-0.041	-0.033	38.221	0.004	0.004	0.000	0.000	0.000	0.000
266	A	269	THR	0	-0.009	-0.004	35.946	-0.007	-0.007	0.000	0.000	0.000	0.000
267	A	270	GLU	-1	-0.723	-0.850	29.423	-0.112	-0.112	0.000	0.000	0.000	0.000
268	A	271	GLY	0	0.059	0.050	33.111	0.003	0.003	0.000	0.000	0.000	0.000
269	A	272	PHE	0	-0.041	-0.027	31.729	-0.008	-0.008	0.000	0.000	0.000	0.000
270	A	273	ALA	0	-0.007	-0.007	33.300	0.000	0.000	0.000	0.000	0.000	0.000
271	A	274	PRO	0	-0.036	0.024	36.516	0.005	0.005	0.000	0.000	0.000	0.000
272	A	275	GLY	0	0.015	-0.011	38.687	0.000	0.000	0.000	0.000	0.000	0.000
273	A	276	GLN	0	-0.089	-0.040	42.165	0.001	0.001	0.000	0.000	0.000	0.000
274	A	277	VAL	0	0.016	-0.017	36.926	0.000	0.000	0.000	0.000	0.000	0.000
275	A	278	GLY	0	0.061	0.033	35.996	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	279	SER	0	-0.030	0.000	34.083	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	280	SER	0	-0.028	-0.011	35.306	0.004	0.004	0.000	0.000	0.000	0.000
278	A	281	ALA	0	0.024	0.009	34.490	0.003	0.003	0.000	0.000	0.000	0.000
279	A	282	MET	0	-0.034	-0.026	35.040	0.001	0.001	0.000	0.000	0.000	0.000
280	A	283	PRO	0	-0.006	-0.002	36.551	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	284	HIS	0	0.067	0.028	38.735	0.002	0.002	0.000	0.000	0.000	0.000
282	A	285	LYS	1	0.893	0.956	32.619	0.119	0.119	0.000	0.000	0.000	0.000
283	A	286	MET	0	0.045	0.035	34.601	-0.006	-0.006	0.000	0.000	0.000	0.000
284	A	287	ASN	0	-0.054	-0.039	30.087	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	288	THR	0	0.023	0.010	31.291	0.006	0.006	0.000	0.000	0.000	0.000
286	A	289	ARG	1	0.973	0.975	22.889	0.202	0.202	0.000	0.000	0.000	0.000
287	A	290	SER	0	-0.025	-0.021	25.966	-0.017	-0.017	0.000	0.000	0.000	0.000
288	A	291	CYS	0	-0.019	-0.016	26.888	0.002	0.002	0.000	0.000	0.000	0.000
289	A	292	GLU	-1	-0.905	-0.955	27.294	-0.150	-0.150	0.000	0.000	0.000	0.000
290	A	293	ARG	1	0.906	0.963	19.631	0.210	0.210	0.000	0.000	0.000	0.000
291	A	294	VAL	0	0.030	0.026	23.961	-0.006	-0.006	0.000	0.000	0.000	0.000
292	A	295	ASN	0	-0.017	-0.011	26.275	0.001	0.001	0.000	0.000	0.000	0.000
293	A	296	GLY	0	-0.019	-0.016	23.826	0.000	0.000	0.000	0.000	0.000	0.000
294	A	297	LEU	0	0.001	-0.009	19.342	-0.012	-0.012	0.000	0.000	0.000	0.000
295	A	298	GLN	0	0.073	0.052	22.844	0.002	0.002	0.000	0.000	0.000	0.000
296	A	299	VAL	0	-0.109	-0.046	24.200	0.009	0.009	0.000	0.000	0.000	0.000
297	A	300	VAL	0	0.005	0.006	18.575	0.002	0.002	0.000	0.000	0.000	0.000
298	A	301	LEU	0	0.004	0.018	21.683	0.002	0.002	0.000	0.000	0.000	0.000
299	A	302	ARG	1	0.923	0.938	23.131	0.121	0.121	0.000	0.000	0.000	0.000
300	A	303	GLY	0	0.003	0.018	22.419	0.007	0.007	0.000	0.000	0.000	0.000
301	A	304	TYR	0	-0.042	-0.065	15.133	0.001	0.001	0.000	0.000	0.000	0.000
302	A	305	ALA	0	0.019	-0.003	21.815	0.014	0.014	0.000	0.000	0.000	0.000
303	A	306	SER	0	-0.021	-0.003	25.131	0.011	0.011	0.000	0.000	0.000	0.000
304	A	307	MET	0	-0.030	-0.004	18.506	0.008	0.008	0.000	0.000	0.000	0.000
305	A	308	ALA	0	0.016	0.003	23.941	0.010	0.010	0.000	0.000	0.000	0.000
306	A	309	ALA	0	-0.010	-0.007	25.521	0.009	0.009	0.000	0.000	0.000	0.000
307	A	310	GLU	-1	-0.958	-0.973	26.573	-0.081	-0.081	0.000	0.000	0.000	0.000
308	A	311	LEU	0	-0.053	-0.025	23.654	0.007	0.007	0.000	0.000	0.000	0.000
309	A	312	ALA	0	-0.051	-0.022	28.139	0.008	0.008	0.000	0.000	0.000	0.000
310	A	313	GLY	0	-0.003	0.002	31.386	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	314	ALA	0	-0.017	-0.002	29.934	0.000	0.000	0.000	0.000	0.000	0.000
312	A	315	GLN	0	-0.087	-0.052	31.383	0.000	0.000	0.000	0.000	0.000	0.000
313	A	316	TRP	0	-0.002	0.007	31.843	0.002	0.002	0.000	0.000	0.000	0.000
314	A	317	ASN	0	-0.019	-0.010	33.210	0.002	0.002	0.000	0.000	0.000	0.000
315	A	318	GLU	-1	-0.831	-0.916	34.427	0.013	0.013	0.000	0.000	0.000	0.000
316	A	319	GLY	0	0.022	0.019	30.530	0.003	0.003	0.000	0.000	0.000	0.000
317	A	320	ASP	-1	-0.826	-0.907	27.094	0.002	0.002	0.000	0.000	0.000	0.000
318	A	321	VAL	0	-0.012	-0.023	21.401	0.004	0.004	0.000	0.000	0.000	0.000
319	A	322	PHE	0	-0.006	0.006	22.340	-0.003	-0.003	0.000	0.000	0.000	0.000
320	A	323	CYS	0	0.014	0.024	22.934	-0.006	-0.006	0.000	0.000	0.000	0.000
321	A	324	SER	0	0.004	-0.001	19.630	-0.004	-0.004	0.000	0.000	0.000	0.000
322	A	325	VAL	0	0.014	0.006	15.679	0.003	0.003	0.000	0.000	0.000	0.000
323	A	326	VAL	0	0.036	0.021	17.222	-0.018	-0.018	0.000	0.000	0.000	0.000
324	A	327	ARG	1	0.795	0.870	19.249	-0.029	-0.029	0.000	0.000	0.000	0.000
325	A	328	ARG	1	0.901	0.944	14.393	-0.088	-0.088	0.000	0.000	0.000	0.000
326	A	329	VAL	0	-0.016	0.010	13.722	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	330	ALA	0	0.030	-0.002	15.608	-0.005	-0.005	0.000	0.000	0.000	0.000
328	A	331	LEU	0	-0.024	-0.007	18.910	-0.002	-0.002	0.000	0.000	0.000	0.000
329	A	332	PRO	0	0.032	0.023	14.829	0.001	0.001	0.000	0.000	0.000	0.000
330	A	333	ASP	-1	-0.768	-0.845	13.637	-0.230	-0.230	0.000	0.000	0.000	0.000
331	A	334	ALA	0	-0.010	-0.003	16.337	-0.012	-0.012	0.000	0.000	0.000	0.000
332	A	335	PHE	0	0.058	0.006	19.639	0.000	0.000	0.000	0.000	0.000	0.000
333	A	336	PHE	0	-0.004	-0.005	13.104	0.003	0.003	0.000	0.000	0.000	0.000
334	A	337	ALA	0	-0.041	-0.016	17.902	-0.010	-0.010	0.000	0.000	0.000	0.000
335	A	338	ILE	0	-0.007	0.002	19.822	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	339	ASP	-1	-0.761	-0.850	20.727	-0.012	-0.012	0.000	0.000	0.000	0.000
337	A	340	GLY	0	0.071	0.033	20.083	0.002	0.002	0.000	0.000	0.000	0.000
338	A	341	GLN	0	-0.137	-0.073	20.965	0.001	0.001	0.000	0.000	0.000	0.000
339	A	342	THR	0	0.008	-0.009	24.055	0.002	0.002	0.000	0.000	0.000	0.000
340	A	343	GLU	-1	-0.732	-0.832	21.866	-0.023	-0.023	0.000	0.000	0.000	0.000
341	A	344	THR	0	-0.096	-0.045	22.963	-0.009	-0.009	0.000	0.000	0.000	0.000
342	A	345	PHE	0	0.016	-0.016	25.325	0.001	0.001	0.000	0.000	0.000	0.000
343	A	346	LEU	0	0.022	0.012	27.828	0.003	0.003	0.000	0.000	0.000	0.000
344	A	347	THR	0	0.007	0.006	26.596	0.006	0.006	0.000	0.000	0.000	0.000
345	A	348	VAL	0	-0.049	-0.024	29.115	0.000	0.000	0.000	0.000	0.000	0.000
346	A	349	LEU	0	-0.035	-0.025	31.322	0.003	0.003	0.000	0.000	0.000	0.000
347	A	350	ASP	-1	-0.936	-0.954	32.241	-0.032	-0.032	0.000	0.000	0.000	0.000
348	A	351	GLU	-1	-0.925	-0.960	30.373	-0.071	-0.071	0.000	0.000	0.000	0.000
349	A	352	PHE	0	-0.014	-0.003	34.356	-0.002	-0.002	0.000	0.000	0.000	0.000
350	A	353	GLY	0	0.000	-0.003	36.497	0.006	0.006	0.000	0.000	0.000	0.000
351	A	354	ALA	0	-0.018	-0.006	39.807	-0.003	-0.003	0.000	0.000	0.000	0.000
352	A	355	TYR	0	0.036	0.009	39.342	0.003	0.003	0.000	0.000	0.000	0.000
353	A	356	PRO	0	0.031	0.002	45.112	0.000	0.000	0.000	0.000	0.000	0.000
354	A	357	ALA	0	0.025	0.022	48.650	0.001	0.001	0.000	0.000	0.000	0.000
355	A	358	VAL	0	0.026	0.014	45.513	0.001	0.001	0.000	0.000	0.000	0.000
356	A	359	ILE	0	-0.012	-0.012	45.123	0.000	0.000	0.000	0.000	0.000	0.000
357	A	360	GLN	0	-0.062	-0.034	48.854	0.001	0.001	0.000	0.000	0.000	0.000
358	A	361	ARG	1	0.889	0.933	51.282	0.041	0.041	0.000	0.000	0.000	0.000
359	A	362	GLU	-1	-0.883	-0.927	47.911	-0.051	-0.051	0.000	0.000	0.000	0.000
360	A	363	LEU	0	-0.030	-0.019	51.545	0.001	0.001	0.000	0.000	0.000	0.000
361	A	364	ASP	-1	-0.797	-0.912	53.803	-0.032	-0.032	0.000	0.000	0.000	0.000
362	A	365	ARG	1	0.843	0.920	52.801	0.046	0.046	0.000	0.000	0.000	0.000
363	A	366	TYR	0	-0.006	-0.012	50.988	0.000	0.000	0.000	0.000	0.000	0.000
364	A	367	LEU	0	0.014	0.018	56.529	0.001	0.001	0.000	0.000	0.000	0.000
365	A	368	PRO	0	0.037	0.009	58.493	0.001	0.001	0.000	0.000	0.000	0.000
366	A	369	PHE	0	-0.012	-0.005	58.062	0.001	0.001	0.000	0.000	0.000	0.000
367	A	370	LEU	0	-0.038	-0.003	55.400	0.001	0.001	0.000	0.000	0.000	0.000
368	A	371	ALA	0	-0.006	0.022	59.922	0.001	0.001	0.000	0.000	0.000	0.000
369	A	372	THR	0	0.021	0.002	63.176	0.002	0.002	0.000	0.000	0.000	0.000
370	A	373	THR	0	0.010	0.006	64.557	0.001	0.001	0.000	0.000	0.000	0.000
371	A	374	ARG	1	0.860	0.923	63.841	0.024	0.024	0.000	0.000	0.000	0.000
372	A	375	ILE	0	0.039	0.020	66.198	0.001	0.001	0.000	0.000	0.000	0.000
373	A	376	LEU	0	-0.017	-0.004	69.078	0.001	0.001	0.000	0.000	0.000	0.000
374	A	377	MET	0	-0.064	-0.025	70.462	0.001	0.001	0.000	0.000	0.000	0.000
375	A	378	ALA	0	0.016	0.009	71.774	0.001	0.001	0.000	0.000	0.000	0.000
376	A	379	ALA	0	0.057	0.031	73.408	0.001	0.001	0.000	0.000	0.000	0.000
377	A	380	VAL	0	-0.036	-0.026	74.982	0.001	0.001	0.000	0.000	0.000	0.000
378	A	381	ARG	1	0.875	0.928	72.958	0.018	0.018	0.000	0.000	0.000	0.000
379	A	382	ALA	0	0.006	0.021	77.812	0.001	0.001	0.000	0.000	0.000	0.000
380	A	383	GLY	0	-0.017	0.007	79.574	0.000	0.000	0.000	0.000	0.000	0.000
381	A	384	VAL	0	-0.010	0.010	77.533	0.000	0.000	0.000	0.000	0.000	0.000
382	A	385	GLY	0	0.014	0.000	78.980	0.000	0.000	0.000	0.000	0.000	0.000
383	A	386	ARG	1	0.991	0.972	71.479	0.020	0.020	0.000	0.000	0.000	0.000
384	A	387	GLU	-1	-0.911	-0.960	74.614	-0.020	-0.020	0.000	0.000	0.000	0.000
385	A	388	ALA	0	0.009	0.000	75.171	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	389	ALA	0	0.037	0.013	74.548	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	390	HIS	0	-0.044	-0.027	67.502	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	391	GLU	-1	-0.786	-0.888	70.701	-0.026	-0.026	0.000	0.000	0.000	0.000
389	A	392	VAL	0	0.005	0.022	72.030	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	393	ILE	0	-0.005	-0.008	67.605	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	394	LYS	1	0.809	0.890	66.627	0.025	0.025	0.000	0.000	0.000	0.000
392	A	395	GLU	-1	-0.831	-0.875	67.231	-0.026	-0.026	0.000	0.000	0.000	0.000
393	A	396	HIS	0	0.018	-0.021	68.148	-0.002	-0.002	0.000	0.000	0.000	0.000
394	A	397	ALA	0	-0.031	-0.011	63.747	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	398	VAL	0	0.002	-0.008	63.195	-0.002	-0.002	0.000	0.000	0.000	0.000
396	A	399	ALA	0	0.007	0.011	63.539	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	400	VAL	0	-0.020	-0.003	61.286	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	401	ALA	0	0.023	0.001	59.303	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	402	LEU	0	-0.055	-0.020	58.991	-0.002	-0.002	0.000	0.000	0.000	0.000
400	A	403	ALA	0	0.021	0.011	60.288	-0.001	-0.001	0.000	0.000	0.000	0.000
401	A	404	MET	0	-0.061	-0.015	55.486	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	405	ARG	1	0.836	0.918	54.794	0.040	0.040	0.000	0.000	0.000	0.000
403	A	406	GLU	-1	-0.855	-0.927	56.021	-0.041	-0.041	0.000	0.000	0.000	0.000
404	A	407	GLN	0	-0.093	-0.047	58.718	0.001	0.001	0.000	0.000	0.000	0.000
405	A	408	GLY	0	0.007	0.016	55.958	0.000	0.000	0.000	0.000	0.000	0.000
406	A	409	ARG	1	0.896	0.961	56.667	0.036	0.036	0.000	0.000	0.000	0.000
407	A	410	GLU	-1	-0.768	-0.884	56.097	-0.042	-0.042	0.000	0.000	0.000	0.000
408	A	411	PRO	0	-0.013	-0.014	57.644	0.001	0.001	0.000	0.000	0.000	0.000
409	A	412	ASP	-1	-0.765	-0.862	60.541	-0.031	-0.031	0.000	0.000	0.000	0.000
410	A	413	LEU	0	-0.014	-0.011	63.445	0.001	0.001	0.000	0.000	0.000	0.000
411	A	414	ILE	0	0.023	0.006	64.595	0.001	0.001	0.000	0.000	0.000	0.000
412	A	415	ASP	-1	-0.821	-0.903	66.636	-0.026	-0.026	0.000	0.000	0.000	0.000
413	A	416	ARG	1	0.801	0.878	64.746	0.032	0.032	0.000	0.000	0.000	0.000
414	A	417	LEU	0	-0.048	-0.025	67.861	0.001	0.001	0.000	0.000	0.000	0.000
415	A	418	ALA	0	0.002	0.007	71.192	0.001	0.001	0.000	0.000	0.000	0.000
416	A	419	GLY	0	-0.029	-0.005	72.887	0.001	0.001	0.000	0.000	0.000	0.000
417	A	420	ASP	-1	-0.780	-0.852	74.022	-0.022	-0.022	0.000	0.000	0.000	0.000
418	A	421	PRO	0	0.002	0.001	75.879	0.000	0.000	0.000	0.000	0.000	0.000
419	A	422	ARG	1	0.673	0.775	74.737	0.023	0.023	0.000	0.000	0.000	0.000
420	A	423	LEU	0	-0.020	-0.008	73.073	0.000	0.000	0.000	0.000	0.000	0.000
421	A	424	PRO	0	-0.016	0.007	77.420	0.000	0.000	0.000	0.000	0.000	0.000
422	A	425	LEU	0	-0.045	-0.036	72.767	0.000	0.000	0.000	0.000	0.000	0.000
423	A	426	ASP	-1	-0.773	-0.886	75.336	-0.020	-0.020	0.000	0.000	0.000	0.000
424	A	427	LYS	1	0.824	0.896	67.027	0.025	0.025	0.000	0.000	0.000	0.000
425	A	428	VAL	0	0.015	0.001	70.686	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	429	ALA	0	-0.014	-0.005	71.377	0.000	0.000	0.000	0.000	0.000	0.000
427	A	430	LEU	0	-0.044	-0.022	69.127	0.000	0.000	0.000	0.000	0.000	0.000
428	A	431	GLU	-1	-0.860	-0.949	66.359	-0.025	-0.025	0.000	0.000	0.000	0.000
429	A	432	ALA	0	0.014	0.019	66.623	0.000	0.000	0.000	0.000	0.000	0.000
430	A	433	ALA	0	-0.057	-0.023	67.014	0.000	0.000	0.000	0.000	0.000	0.000
431	A	434	LEU	0	-0.017	-0.026	61.840	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	435	GLU	-1	-0.972	-0.963	62.029	-0.022	-0.022	0.000	0.000	0.000	0.000
433	A	436	ASP	-1	-0.800	-0.906	61.704	-0.023	-0.023	0.000	0.000	0.000	0.000
434	A	437	LYS	1	0.863	0.905	56.543	0.030	0.030	0.000	0.000	0.000	0.000
435	A	438	GLN	0	0.005	-0.004	55.084	-0.002	-0.002	0.000	0.000	0.000	0.000
436	A	439	ALA	0	-0.028	0.012	58.324	0.000	0.000	0.000	0.000	0.000	0.000
437	A	440	PHE	0	-0.100	-0.060	57.525	0.000	0.000	0.000	0.000	0.000	0.000
438	A	441	THR	0	-0.022	-0.003	53.686	-0.001	-0.001	0.000	0.000	0.000	0.000
439	A	442	GLY	0	-0.018	-0.004	54.618	0.000	0.000	0.000	0.000	0.000	0.000
440	A	443	ALA	0	0.041	0.018	55.387	0.001	0.001	0.000	0.000	0.000	0.000
441	A	444	ALA	0	-0.024	-0.011	50.993	0.000	0.000	0.000	0.000	0.000	0.000
442	A	445	GLY	0	0.042	0.019	51.077	0.000	0.000	0.000	0.000	0.000	0.000
443	A	446	ASP	-1	-0.850	-0.935	52.336	-0.019	-0.019	0.000	0.000	0.000	0.000
444	A	447	GLN	0	-0.027	-0.023	49.630	-0.001	-0.001	0.000	0.000	0.000	0.000
445	A	448	VAL	0	-0.018	0.003	47.132	0.000	0.000	0.000	0.000	0.000	0.000
446	A	449	ASP	-1	-0.784	-0.852	47.987	-0.019	-0.019	0.000	0.000	0.000	0.000
447	A	450	GLY	0	-0.009	-0.001	49.670	0.001	0.001	0.000	0.000	0.000	0.000
448	A	451	VAL	0	0.004	0.005	43.562	0.001	0.001	0.000	0.000	0.000	0.000
449	A	452	VAL	0	-0.016	-0.012	44.967	0.001	0.001	0.000	0.000	0.000	0.000
450	A	453	ALA	0	-0.027	-0.011	45.783	0.002	0.002	0.000	0.000	0.000	0.000
451	A	454	ALA	0	-0.014	-0.001	45.050	0.002	0.002	0.000	0.000	0.000	0.000
452	A	455	VAL	0	-0.005	-0.010	40.240	0.001	0.001	0.000	0.000	0.000	0.000
453	A	456	GLY	0	0.006	0.003	42.232	0.002	0.002	0.000	0.000	0.000	0.000
454	A	457	GLU	-1	-0.820	-0.864	44.686	-0.003	-0.003	0.000	0.000	0.000	0.000
455	A	458	LEU	0	0.036	0.032	37.620	0.002	0.002	0.000	0.000	0.000	0.000
456	A	459	VAL	0	-0.006	-0.021	39.147	0.002	0.002	0.000	0.000	0.000	0.000
457	A	460	SER	0	-0.110	-0.060	40.975	0.003	0.003	0.000	0.000	0.000	0.000
458	A	461	ARG	1	0.821	0.867	41.616	0.005	0.005	0.000	0.000	0.000	0.000
459	A	462	TYR	0	-0.034	-0.011	36.662	0.002	0.002	0.000	0.000	0.000	0.000
460	A	463	PRO	0	0.041	0.023	37.895	-0.002	-0.002	0.000	0.000	0.000	0.000
461	A	464	GLU	-1	-0.827	-0.915	35.551	0.013	0.013	0.000	0.000	0.000	0.000
462	A	465	ALA	0	0.017	0.015	33.120	0.000	0.000	0.000	0.000	0.000	0.000
463	A	466	ALA	0	0.035	0.020	33.362	-0.003	-0.003	0.000	0.000	0.000	0.000
464	A	467	LYS	1	0.770	0.871	35.393	-0.014	-0.014	0.000	0.000	0.000	0.000
465	A	468	TYR	0	-0.067	-0.033	25.060	0.004	0.004	0.000	0.000	0.000	0.000
466	A	469	THR	0	-0.008	-0.011	29.324	-0.005	-0.005	0.000	0.000	0.000	0.000
467	A	470	SER	0	-0.035	-0.024	25.676	0.007	0.007	0.000	0.000	0.000	0.000
468	A	471	GLY	0	-0.026	-0.007	22.687	-0.003	-0.003	0.000	0.000	0.000	0.000

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