FMO DATABASE

FMODB ID: ZYL5N

Calculation Name: 2E00-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2E00

Chain ID: A

ChEMBL ID:

UniProt ID: Q01532

Base Structure: X-ray

Registration Date: 2023-03-13

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	457
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8695948.057885
FMO2-HF: Nuclear repulsion	8512887.184041
FMO2-HF: Total energy	-183060.873844
FMO2-MP2: Total energy	-183597.311931

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:-3:PHE)

Summations of interaction energy for fragment #1(A:-3:PHE)

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.
-8.241	-3.258	2.52	-2.162	-5.342	0.009

Interaction energy analysis for fragmet #1(A:-3:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.071 / q_NPA : 0.021

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	-1	GLY	0	0.053	0.043	3.605	-2.960	-1.278	0.014	-0.662	-1.034	0.003
4	A	0	ALA	0	0.028	0.023	3.145	-0.646	0.028	0.051	-0.183	-0.542	0.000
5	A	1	MET	0	0.019	0.021	2.941	-3.795	-1.384	2.456	-1.293	-3.574	0.006
6	A	2	SER	0	-0.028	-0.032	5.157	-0.712	-0.496	-0.001	-0.024	-0.192	0.000
7	A	3	SER	0	-0.050	-0.045	7.933	-0.091	-0.091	0.000	0.000	0.000	0.000
8	A	4	SER	0	-0.035	-0.010	6.821	-0.177	-0.177	0.000	0.000	0.000	0.000
9	A	5	ILE	0	-0.010	-0.010	9.032	0.090	0.090	0.000	0.000	0.000	0.000
10	A	6	ASP	-1	-0.848	-0.925	9.176	-0.638	-0.638	0.000	0.000	0.000	0.000
11	A	7	ILE	0	0.062	0.015	10.754	0.089	0.089	0.000	0.000	0.000	0.000
12	A	8	SER	0	0.056	0.033	12.395	0.067	0.067	0.000	0.000	0.000	0.000
13	A	9	LYS	1	0.834	0.941	9.337	0.270	0.270	0.000	0.000	0.000	0.000
14	A	10	ILE	0	0.027	0.015	14.729	0.037	0.037	0.000	0.000	0.000	0.000
15	A	11	ASN	0	-0.045	-0.027	16.882	0.049	0.049	0.000	0.000	0.000	0.000
16	A	12	SER	0	-0.052	-0.029	16.988	0.027	0.027	0.000	0.000	0.000	0.000
17	A	13	TRP	0	0.022	0.006	15.455	0.001	0.001	0.000	0.000	0.000	0.000
18	A	14	ASN	0	-0.013	0.004	20.923	0.021	0.021	0.000	0.000	0.000	0.000
19	A	15	LYS	1	0.934	0.962	22.534	0.119	0.119	0.000	0.000	0.000	0.000
20	A	16	GLU	-1	-0.915	-0.954	22.588	-0.052	-0.052	0.000	0.000	0.000	0.000
21	A	17	PHE	0	0.005	0.008	22.628	0.006	0.006	0.000	0.000	0.000	0.000
22	A	18	GLN	0	-0.021	-0.025	26.779	0.006	0.006	0.000	0.000	0.000	0.000
23	A	19	SER	0	-0.087	-0.040	28.538	0.005	0.005	0.000	0.000	0.000	0.000
24	A	20	ASP	-1	-0.775	-0.864	30.389	-0.041	-0.041	0.000	0.000	0.000	0.000
25	A	21	LEU	0	0.015	-0.003	32.399	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	22	THR	0	-0.041	-0.035	34.290	0.000	0.000	0.000	0.000	0.000	0.000
27	A	23	HIS	0	0.029	0.020	27.352	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	24	GLN	0	-0.026	-0.019	32.080	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	25	LEU	0	-0.003	0.016	33.645	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	26	ALA	0	0.026	0.007	33.077	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	27	THR	0	0.031	0.005	29.960	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	28	THR	0	-0.071	-0.029	32.713	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	29	VAL	0	-0.011	-0.003	35.990	0.000	0.000	0.000	0.000	0.000	0.000
34	A	30	LEU	0	-0.004	-0.018	32.684	0.000	0.000	0.000	0.000	0.000	0.000
35	A	31	LYS	1	0.824	0.910	30.597	0.092	0.092	0.000	0.000	0.000	0.000
36	A	32	ASN	0	-0.044	-0.008	34.566	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	33	TYR	0	-0.029	-0.018	38.008	0.003	0.003	0.000	0.000	0.000	0.000
38	A	34	ASN	0	-0.012	-0.011	37.352	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	35	ALA	0	0.040	0.022	35.099	0.003	0.003	0.000	0.000	0.000	0.000
40	A	36	ASP	-1	-0.818	-0.898	37.255	-0.049	-0.049	0.000	0.000	0.000	0.000
41	A	37	ASP	-1	-0.912	-0.963	40.285	-0.049	-0.049	0.000	0.000	0.000	0.000
42	A	38	ALA	0	-0.047	-0.017	39.295	0.003	0.003	0.000	0.000	0.000	0.000
43	A	39	LEU	0	-0.011	0.005	36.671	0.002	0.002	0.000	0.000	0.000	0.000
44	A	40	LEU	0	-0.016	0.009	41.372	0.004	0.004	0.000	0.000	0.000	0.000
45	A	41	ASN	0	0.036	0.013	44.638	0.001	0.001	0.000	0.000	0.000	0.000
46	A	42	LYS	1	0.982	0.972	46.277	0.036	0.036	0.000	0.000	0.000	0.000
47	A	43	THR	0	0.029	0.021	49.262	0.001	0.001	0.000	0.000	0.000	0.000
48	A	44	ARG	1	0.689	0.817	46.858	0.019	0.019	0.000	0.000	0.000	0.000
49	A	45	LEU	0	0.063	0.019	49.884	0.001	0.001	0.000	0.000	0.000	0.000
50	A	46	GLN	0	-0.008	-0.003	51.466	0.001	0.001	0.000	0.000	0.000	0.000
51	A	47	LYS	1	0.845	0.920	52.146	0.017	0.017	0.000	0.000	0.000	0.000
52	A	48	GLN	0	-0.013	-0.006	50.217	0.002	0.002	0.000	0.000	0.000	0.000
53	A	49	ASP	-1	-0.854	-0.880	53.409	-0.021	-0.021	0.000	0.000	0.000	0.000
54	A	50	ASN	0	-0.023	-0.022	55.269	0.001	0.001	0.000	0.000	0.000	0.000
55	A	51	ARG	1	0.771	0.829	55.258	0.022	0.022	0.000	0.000	0.000	0.000
56	A	52	VAL	0	0.007	0.020	60.088	0.000	0.000	0.000	0.000	0.000	0.000
57	A	53	PHE	0	0.014	-0.009	57.103	0.000	0.000	0.000	0.000	0.000	0.000
58	A	54	ASN	0	0.009	0.006	62.119	0.000	0.000	0.000	0.000	0.000	0.000
59	A	55	THR	0	0.002	0.009	61.907	0.001	0.001	0.000	0.000	0.000	0.000
60	A	56	VAL	0	-0.015	-0.019	62.248	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	57	VAL	0	0.013	0.022	62.995	0.001	0.001	0.000	0.000	0.000	0.000
62	A	58	SER	0	-0.005	-0.008	65.596	0.000	0.000	0.000	0.000	0.000	0.000
63	A	59	THR	0	-0.040	-0.010	67.461	0.000	0.000	0.000	0.000	0.000	0.000
64	A	60	ASP	-1	-0.823	-0.899	65.440	-0.014	-0.014	0.000	0.000	0.000	0.000
65	A	61	SER	0	-0.036	-0.054	61.467	0.000	0.000	0.000	0.000	0.000	0.000
66	A	62	THR	0	-0.033	0.002	64.143	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	63	PRO	0	0.036	0.014	64.527	0.000	0.000	0.000	0.000	0.000	0.000
68	A	64	VAL	0	0.024	0.016	58.865	0.000	0.000	0.000	0.000	0.000	0.000
69	A	65	THR	0	0.025	0.033	58.518	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	66	ASN	0	-0.013	-0.041	55.532	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	67	GLN	0	0.036	0.036	49.645	0.002	0.002	0.000	0.000	0.000	0.000
72	A	68	LYS	1	0.925	0.977	53.852	0.029	0.029	0.000	0.000	0.000	0.000
73	A	69	SER	0	-0.020	0.001	49.782	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	70	SER	0	-0.021	-0.009	49.918	0.000	0.000	0.000	0.000	0.000	0.000
75	A	71	GLY	0	0.045	-0.004	47.969	0.000	0.000	0.000	0.000	0.000	0.000
76	A	72	ARG	1	0.798	0.871	48.812	0.029	0.029	0.000	0.000	0.000	0.000
77	A	73	CYS	0	-0.044	0.012	48.705	0.002	0.002	0.000	0.000	0.000	0.000
78	A	74	TRP	0	0.021	-0.010	49.822	0.002	0.002	0.000	0.000	0.000	0.000
79	A	75	LEU	0	0.017	0.019	51.947	0.002	0.002	0.000	0.000	0.000	0.000
80	A	76	PHE	0	-0.011	0.004	54.690	0.001	0.001	0.000	0.000	0.000	0.000
81	A	77	ALA	0	0.001	0.014	53.577	0.001	0.001	0.000	0.000	0.000	0.000
82	A	78	ALA	0	0.001	-0.003	55.529	0.001	0.001	0.000	0.000	0.000	0.000
83	A	79	THR	0	-0.017	-0.032	57.199	0.001	0.001	0.000	0.000	0.000	0.000
84	A	80	ASN	0	-0.003	-0.029	57.561	0.001	0.001	0.000	0.000	0.000	0.000
85	A	81	GLN	0	-0.012	-0.002	58.544	0.001	0.001	0.000	0.000	0.000	0.000
86	A	82	LEU	0	-0.016	0.005	60.589	0.001	0.001	0.000	0.000	0.000	0.000
87	A	83	ARG	1	0.773	0.881	62.031	0.018	0.018	0.000	0.000	0.000	0.000
88	A	84	LEU	0	0.032	0.012	63.549	0.000	0.000	0.000	0.000	0.000	0.000
89	A	85	ASN	0	-0.016	-0.007	65.889	0.001	0.001	0.000	0.000	0.000	0.000
90	A	86	VAL	0	0.018	0.011	68.415	0.000	0.000	0.000	0.000	0.000	0.000
91	A	87	LEU	0	-0.041	-0.016	67.107	0.000	0.000	0.000	0.000	0.000	0.000
92	A	88	SER	0	0.006	-0.003	70.953	0.000	0.000	0.000	0.000	0.000	0.000
93	A	89	GLU	-1	-0.880	-0.914	72.878	-0.009	-0.009	0.000	0.000	0.000	0.000
94	A	90	LEU	0	-0.052	-0.026	73.941	0.000	0.000	0.000	0.000	0.000	0.000
95	A	91	ASN	0	0.002	0.002	75.810	0.000	0.000	0.000	0.000	0.000	0.000
96	A	92	LEU	0	0.023	0.022	71.925	0.000	0.000	0.000	0.000	0.000	0.000
97	A	93	LYS	1	0.878	0.926	72.274	0.016	0.016	0.000	0.000	0.000	0.000
98	A	94	GLU	-1	-0.886	-0.936	68.745	-0.018	-0.018	0.000	0.000	0.000	0.000
99	A	95	PHE	0	0.051	0.018	67.645	0.000	0.000	0.000	0.000	0.000	0.000
100	A	96	GLU	-1	-0.801	-0.875	62.120	-0.022	-0.022	0.000	0.000	0.000	0.000
101	A	97	LEU	0	0.026	0.027	63.238	0.000	0.000	0.000	0.000	0.000	0.000
102	A	98	SER	0	-0.027	-0.047	63.042	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	99	GLN	0	0.023	0.000	57.870	0.000	0.000	0.000	0.000	0.000	0.000
104	A	100	ALA	0	-0.027	-0.010	58.505	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	101	TYR	0	-0.015	-0.037	59.836	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	102	LEU	0	0.010	0.003	57.774	0.000	0.000	0.000	0.000	0.000	0.000
107	A	103	PHE	0	-0.005	-0.016	51.847	0.000	0.000	0.000	0.000	0.000	0.000
108	A	104	PHE	0	0.000	0.013	55.785	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	105	TYR	0	0.058	0.017	57.359	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	106	ASP	-1	-0.757	-0.875	52.162	-0.025	-0.025	0.000	0.000	0.000	0.000
111	A	107	LYS	1	0.802	0.905	50.122	0.033	0.033	0.000	0.000	0.000	0.000
112	A	108	LEU	0	0.037	0.014	52.831	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	109	GLU	-1	-0.774	-0.860	54.609	-0.018	-0.018	0.000	0.000	0.000	0.000
114	A	110	LYS	1	0.776	0.861	48.485	0.028	0.028	0.000	0.000	0.000	0.000
115	A	111	ALA	0	0.007	0.009	49.771	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	112	ASN	0	-0.009	-0.004	50.962	0.000	0.000	0.000	0.000	0.000	0.000
117	A	113	TYR	0	-0.059	-0.049	46.797	0.001	0.001	0.000	0.000	0.000	0.000
118	A	114	PHE	0	0.006	-0.012	43.190	0.000	0.000	0.000	0.000	0.000	0.000
119	A	115	LEU	0	0.014	0.008	46.973	0.000	0.000	0.000	0.000	0.000	0.000
120	A	116	ASP	-1	-0.786	-0.871	48.875	-0.016	-0.016	0.000	0.000	0.000	0.000
121	A	117	GLN	0	-0.004	0.023	44.524	0.001	0.001	0.000	0.000	0.000	0.000
122	A	118	ILE	0	-0.012	0.014	42.627	0.000	0.000	0.000	0.000	0.000	0.000
123	A	119	VAL	0	0.001	-0.001	44.982	0.000	0.000	0.000	0.000	0.000	0.000
124	A	120	SER	0	-0.049	-0.035	46.429	0.001	0.001	0.000	0.000	0.000	0.000
125	A	121	SER	0	-0.013	-0.022	40.870	0.000	0.000	0.000	0.000	0.000	0.000
126	A	122	ALA	0	-0.016	-0.017	41.506	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	123	ASP	-1	-0.879	-0.928	41.157	-0.018	-0.018	0.000	0.000	0.000	0.000
128	A	124	GLN	0	-0.061	-0.019	37.158	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	125	ASP	-1	-0.804	-0.892	34.445	-0.035	-0.035	0.000	0.000	0.000	0.000
130	A	126	ILE	0	-0.029	-0.017	35.564	0.000	0.000	0.000	0.000	0.000	0.000
131	A	127	ASP	-1	-0.885	-0.937	31.091	-0.059	-0.059	0.000	0.000	0.000	0.000
132	A	128	SER	0	-0.003	-0.007	32.019	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	129	ARG	1	0.934	0.958	28.775	0.040	0.040	0.000	0.000	0.000	0.000
134	A	130	LEU	0	0.002	0.007	33.174	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	131	VAL	0	0.049	0.035	36.933	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	132	GLN	0	-0.036	-0.032	32.949	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	133	TYR	0	-0.009	-0.014	35.279	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	134	LEU	0	-0.015	-0.003	37.035	0.000	0.000	0.000	0.000	0.000	0.000
139	A	135	LEU	0	0.010	0.006	38.333	0.000	0.000	0.000	0.000	0.000	0.000
140	A	136	ALA	0	-0.005	0.018	36.974	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	137	ALA	0	-0.014	-0.023	38.808	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	138	PRO	0	0.024	0.022	41.924	0.002	0.002	0.000	0.000	0.000	0.000
143	A	139	THR	0	-0.002	-0.016	44.916	0.002	0.002	0.000	0.000	0.000	0.000
144	A	140	GLU	-1	-0.922	-0.960	43.441	-0.035	-0.035	0.000	0.000	0.000	0.000
145	A	141	ASP	-1	-0.716	-0.823	46.328	-0.034	-0.034	0.000	0.000	0.000	0.000
146	A	142	GLY	0	0.047	0.042	46.344	0.002	0.002	0.000	0.000	0.000	0.000
147	A	143	GLY	0	0.004	-0.005	47.394	0.000	0.000	0.000	0.000	0.000	0.000
148	A	144	GLN	0	0.062	0.018	45.862	0.001	0.001	0.000	0.000	0.000	0.000
149	A	145	TYR	0	0.069	0.027	49.630	0.000	0.000	0.000	0.000	0.000	0.000
150	A	146	SER	0	0.014	-0.008	50.917	0.000	0.000	0.000	0.000	0.000	0.000
151	A	147	MET	0	-0.017	0.022	48.270	0.000	0.000	0.000	0.000	0.000	0.000
152	A	148	PHE	0	0.014	0.014	52.811	0.000	0.000	0.000	0.000	0.000	0.000
153	A	149	LEU	0	0.015	0.008	55.651	0.000	0.000	0.000	0.000	0.000	0.000
154	A	150	ASN	0	-0.010	0.000	53.530	0.001	0.001	0.000	0.000	0.000	0.000
155	A	151	LEU	0	-0.041	-0.007	55.035	0.000	0.000	0.000	0.000	0.000	0.000
156	A	152	VAL	0	0.006	-0.006	58.741	0.000	0.000	0.000	0.000	0.000	0.000
157	A	153	LYS	1	0.833	0.893	58.286	0.010	0.010	0.000	0.000	0.000	0.000
158	A	154	LYS	1	0.821	0.916	59.203	0.016	0.016	0.000	0.000	0.000	0.000
159	A	155	TYR	0	-0.050	-0.067	59.238	0.000	0.000	0.000	0.000	0.000	0.000
160	A	156	GLY	0	0.022	0.042	63.752	0.000	0.000	0.000	0.000	0.000	0.000
161	A	157	LEU	0	-0.059	-0.046	61.812	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	158	ILE	0	0.023	0.019	65.463	0.001	0.001	0.000	0.000	0.000	0.000
163	A	159	PRO	0	0.028	0.015	66.574	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	160	LYS	1	0.774	0.875	61.255	0.022	0.022	0.000	0.000	0.000	0.000
165	A	161	ASP	-1	-0.863	-0.921	66.796	-0.017	-0.017	0.000	0.000	0.000	0.000
166	A	162	LEU	0	-0.033	-0.008	69.585	0.000	0.000	0.000	0.000	0.000	0.000
167	A	163	TYR	0	-0.027	-0.040	62.009	0.000	0.000	0.000	0.000	0.000	0.000
168	A	164	GLY	0	0.059	0.051	63.736	0.000	0.000	0.000	0.000	0.000	0.000
169	A	165	ASP	-1	-0.830	-0.900	59.195	-0.026	-0.026	0.000	0.000	0.000	0.000
170	A	166	LEU	0	-0.021	-0.005	61.285	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	167	PRO	0	0.067	0.043	60.016	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	168	TYR	0	0.045	0.032	53.414	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	169	SER	0	0.022	-0.001	54.675	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	170	THR	0	-0.005	-0.020	54.549	0.000	0.000	0.000	0.000	0.000	0.000
175	A	171	THR	0	-0.047	-0.033	54.987	0.000	0.000	0.000	0.000	0.000	0.000
176	A	172	ALA	0	-0.011	-0.010	51.989	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	173	SER	0	-0.023	-0.021	49.914	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	174	ARG	1	0.966	0.982	44.507	0.053	0.053	0.000	0.000	0.000	0.000
179	A	175	LYS	1	0.944	0.966	47.468	0.048	0.048	0.000	0.000	0.000	0.000
180	A	176	TRP	0	0.049	0.027	49.411	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	177	ASN	0	0.072	0.034	46.906	0.002	0.002	0.000	0.000	0.000	0.000
182	A	178	SER	0	-0.021	0.011	45.579	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	179	LEU	0	-0.021	0.000	46.644	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	180	LEU	0	0.056	0.029	49.536	0.000	0.000	0.000	0.000	0.000	0.000
185	A	181	THR	0	0.004	-0.009	43.317	0.001	0.001	0.000	0.000	0.000	0.000
186	A	182	THR	0	-0.061	-0.041	45.320	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	183	LYS	1	0.816	0.890	46.362	0.035	0.035	0.000	0.000	0.000	0.000
188	A	184	LEU	0	0.004	0.016	46.934	0.001	0.001	0.000	0.000	0.000	0.000
189	A	185	ARG	1	0.849	0.917	39.973	0.055	0.055	0.000	0.000	0.000	0.000
190	A	186	GLU	-1	-0.771	-0.860	44.680	-0.036	-0.036	0.000	0.000	0.000	0.000
191	A	187	PHE	0	0.003	-0.012	47.037	0.001	0.001	0.000	0.000	0.000	0.000
192	A	188	ALA	0	0.023	0.017	43.967	0.002	0.002	0.000	0.000	0.000	0.000
193	A	189	GLU	-1	-0.932	-0.960	42.928	-0.043	-0.043	0.000	0.000	0.000	0.000
194	A	190	THR	0	-0.022	-0.020	44.894	0.002	0.002	0.000	0.000	0.000	0.000
195	A	191	LEU	0	0.002	-0.006	48.032	0.002	0.002	0.000	0.000	0.000	0.000
196	A	192	ARG	1	0.842	0.911	39.452	0.035	0.035	0.000	0.000	0.000	0.000
197	A	193	THR	0	-0.021	-0.010	45.200	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	194	ALA	0	0.021	0.012	47.190	0.001	0.001	0.000	0.000	0.000	0.000
199	A	195	LEU	0	-0.008	-0.018	47.554	0.001	0.001	0.000	0.000	0.000	0.000
200	A	196	LYS	1	0.831	0.927	43.132	0.034	0.034	0.000	0.000	0.000	0.000
201	A	197	GLU	-1	-0.881	-0.918	47.430	-0.019	-0.019	0.000	0.000	0.000	0.000
202	A	198	ARG	1	0.730	0.853	50.952	0.018	0.018	0.000	0.000	0.000	0.000
203	A	199	SER	0	-0.002	-0.021	51.182	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	200	ALA	0	0.009	-0.023	51.167	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	201	ASP	-1	-0.867	-0.911	53.089	-0.011	-0.011	0.000	0.000	0.000	0.000
206	A	202	ASP	-1	-0.762	-0.855	56.028	-0.014	-0.014	0.000	0.000	0.000	0.000
207	A	203	SER	0	-0.002	-0.012	57.823	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	204	ILE	0	-0.022	0.003	56.126	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	205	ILE	0	0.010	0.007	52.274	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	206	VAL	0	0.007	0.000	55.539	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	207	THR	0	-0.008	-0.020	58.166	0.000	0.000	0.000	0.000	0.000	0.000
212	A	208	LEU	0	-0.024	-0.005	52.475	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	209	ARG	1	0.862	0.896	52.767	0.017	0.017	0.000	0.000	0.000	0.000
214	A	210	GLU	-1	-0.934	-0.945	55.748	-0.018	-0.018	0.000	0.000	0.000	0.000
215	A	211	GLN	0	-0.023	-0.024	58.218	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	212	MET	0	-0.024	0.004	51.329	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	213	GLN	0	-0.012	-0.016	55.675	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	214	ARG	1	0.957	0.984	57.243	0.021	0.021	0.000	0.000	0.000	0.000
219	A	215	GLU	-1	-0.827	-0.903	55.747	-0.029	-0.029	0.000	0.000	0.000	0.000
220	A	216	ILE	0	-0.019	-0.012	52.481	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	217	PHE	0	0.029	0.012	55.908	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	218	ARG	1	0.862	0.924	58.404	0.028	0.028	0.000	0.000	0.000	0.000
223	A	219	LEU	0	-0.011	-0.005	53.966	0.000	0.000	0.000	0.000	0.000	0.000
224	A	220	MET	0	-0.076	-0.033	55.516	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	221	SER	0	-0.010	-0.018	57.606	0.000	0.000	0.000	0.000	0.000	0.000
226	A	222	LEU	0	-0.048	-0.013	58.308	0.000	0.000	0.000	0.000	0.000	0.000
227	A	223	PHE	0	-0.079	-0.045	55.350	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	224	MET	0	-0.080	-0.042	58.000	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	225	ASP	-1	-0.838	-0.900	60.732	-0.023	-0.023	0.000	0.000	0.000	0.000
230	A	226	ILE	0	-0.007	0.012	63.374	0.000	0.000	0.000	0.000	0.000	0.000
231	A	227	PRO	0	-0.044	-0.025	63.358	0.000	0.000	0.000	0.000	0.000	0.000
232	A	228	PRO	0	0.000	0.004	66.431	0.000	0.000	0.000	0.000	0.000	0.000
233	A	229	VAL	0	-0.030	-0.003	69.353	0.001	0.001	0.000	0.000	0.000	0.000
234	A	230	GLN	0	-0.017	-0.024	68.538	0.000	0.000	0.000	0.000	0.000	0.000
235	A	231	PRO	0	0.030	0.007	65.734	0.000	0.000	0.000	0.000	0.000	0.000
236	A	232	ASN	0	-0.020	-0.014	68.306	0.001	0.001	0.000	0.000	0.000	0.000
237	A	233	GLU	-1	-0.846	-0.900	71.827	-0.013	-0.013	0.000	0.000	0.000	0.000
238	A	234	GLN	0	0.012	-0.009	73.661	0.000	0.000	0.000	0.000	0.000	0.000
239	A	235	PHE	0	0.049	0.042	71.402	0.000	0.000	0.000	0.000	0.000	0.000
240	A	236	THR	0	-0.018	-0.036	75.263	0.001	0.001	0.000	0.000	0.000	0.000
241	A	237	TRP	0	-0.050	-0.040	72.974	0.000	0.000	0.000	0.000	0.000	0.000
242	A	238	GLU	-1	-0.862	-0.913	76.421	-0.012	-0.012	0.000	0.000	0.000	0.000
243	A	239	TYR	0	0.004	0.000	75.910	0.000	0.000	0.000	0.000	0.000	0.000
244	A	240	VAL	0	0.005	-0.001	77.573	0.000	0.000	0.000	0.000	0.000	0.000
245	A	241	ASP	-1	-0.786	-0.864	77.570	-0.011	-0.011	0.000	0.000	0.000	0.000
246	A	242	LYS	1	0.834	0.888	75.567	0.011	0.011	0.000	0.000	0.000	0.000
247	A	243	ASP	-1	-0.895	-0.920	78.596	-0.011	-0.011	0.000	0.000	0.000	0.000
248	A	244	LYS	1	0.830	0.906	80.641	0.012	0.012	0.000	0.000	0.000	0.000
249	A	245	LYN	0	0.014	0.029	83.043	0.000	0.000	0.000	0.000	0.000	0.000
250	A	246	ILE	0	0.030	0.002	82.238	0.000	0.000	0.000	0.000	0.000	0.000
251	A	247	HIS	1	0.758	0.862	80.057	0.011	0.011	0.000	0.000	0.000	0.000
252	A	248	THR	0	0.042	0.010	80.381	0.000	0.000	0.000	0.000	0.000	0.000
253	A	249	ILE	0	-0.051	-0.018	76.337	0.001	0.001	0.000	0.000	0.000	0.000
254	A	250	LYS	1	0.908	0.957	77.907	0.009	0.009	0.000	0.000	0.000	0.000
255	A	251	SER	0	-0.058	-0.060	74.376	0.000	0.000	0.000	0.000	0.000	0.000
256	A	252	THR	0	0.033	0.021	72.563	0.000	0.000	0.000	0.000	0.000	0.000
257	A	253	PRO	0	0.026	0.021	67.403	0.000	0.000	0.000	0.000	0.000	0.000
258	A	254	LEU	0	0.015	0.008	65.528	0.000	0.000	0.000	0.000	0.000	0.000
259	A	255	GLU	-1	-0.834	-0.865	68.748	-0.009	-0.009	0.000	0.000	0.000	0.000
260	A	256	PHE	0	0.015	-0.007	68.752	0.000	0.000	0.000	0.000	0.000	0.000
261	A	257	ALA	0	0.013	0.004	65.739	0.000	0.000	0.000	0.000	0.000	0.000
262	A	258	SER	0	0.010	0.002	67.488	0.000	0.000	0.000	0.000	0.000	0.000
263	A	259	LYS	1	0.801	0.906	69.282	0.009	0.009	0.000	0.000	0.000	0.000
264	A	260	TYR	0	0.026	0.009	71.365	0.001	0.001	0.000	0.000	0.000	0.000
265	A	261	ALA	0	-0.003	-0.003	66.223	0.000	0.000	0.000	0.000	0.000	0.000
266	A	262	LYS	1	0.751	0.864	66.844	0.009	0.009	0.000	0.000	0.000	0.000
267	A	263	LEU	0	0.001	0.006	61.166	0.000	0.000	0.000	0.000	0.000	0.000
268	A	264	ASP	-1	-0.743	-0.848	65.309	-0.006	-0.006	0.000	0.000	0.000	0.000
269	A	265	PRO	0	-0.053	-0.051	61.685	0.000	0.000	0.000	0.000	0.000	0.000
270	A	266	SER	0	-0.061	-0.046	60.933	0.000	0.000	0.000	0.000	0.000	0.000
271	A	267	THR	0	-0.056	-0.037	61.735	0.001	0.001	0.000	0.000	0.000	0.000
272	A	268	PRO	0	-0.045	-0.001	57.857	0.001	0.001	0.000	0.000	0.000	0.000
273	A	269	VAL	0	0.017	0.008	54.789	0.000	0.000	0.000	0.000	0.000	0.000
274	A	270	SER	0	-0.003	-0.004	50.121	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	271	LEU	0	-0.024	-0.007	50.096	0.001	0.001	0.000	0.000	0.000	0.000
276	A	272	ILE	0	-0.007	-0.015	43.096	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	273	ASN	0	0.004	0.014	43.155	0.001	0.001	0.000	0.000	0.000	0.000
278	A	274	ASP	-1	-0.688	-0.841	38.549	-0.008	-0.008	0.000	0.000	0.000	0.000
279	A	275	PRO	0	-0.032	-0.024	38.272	0.002	0.002	0.000	0.000	0.000	0.000
280	A	276	ARG	1	0.668	0.791	34.525	0.014	0.014	0.000	0.000	0.000	0.000
281	A	277	HIS	0	-0.032	-0.016	36.659	0.004	0.004	0.000	0.000	0.000	0.000
282	A	278	PRO	0	0.016	0.015	39.507	0.000	0.000	0.000	0.000	0.000	0.000
283	A	279	TYR	0	0.035	0.011	42.499	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	280	GLY	0	0.022	0.013	45.731	0.002	0.002	0.000	0.000	0.000	0.000
285	A	281	LYS	1	0.768	0.871	45.032	-0.008	-0.008	0.000	0.000	0.000	0.000
286	A	282	LEU	0	0.038	0.020	47.008	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	283	ILE	0	-0.034	-0.006	41.749	0.001	0.001	0.000	0.000	0.000	0.000
288	A	284	LYS	1	0.898	0.942	43.814	0.007	0.007	0.000	0.000	0.000	0.000
289	A	285	ILE	0	-0.022	0.006	40.892	0.000	0.000	0.000	0.000	0.000	0.000
290	A	286	ASP	-1	-0.855	-0.940	41.170	-0.012	-0.012	0.000	0.000	0.000	0.000
291	A	287	ARG	1	0.850	0.904	41.741	0.016	0.016	0.000	0.000	0.000	0.000
292	A	288	LEU	0	-0.008	0.024	43.137	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	289	GLY	0	0.042	0.008	45.208	0.002	0.002	0.000	0.000	0.000	0.000
294	A	290	ASN	0	-0.050	-0.037	48.686	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	291	VAL	0	-0.002	0.005	51.467	0.000	0.000	0.000	0.000	0.000	0.000
296	A	292	LEU	0	-0.028	-0.008	51.753	0.001	0.001	0.000	0.000	0.000	0.000
297	A	293	GLY	0	0.005	0.001	53.533	0.001	0.001	0.000	0.000	0.000	0.000
298	A	294	GLY	0	-0.018	0.004	54.561	0.001	0.001	0.000	0.000	0.000	0.000
299	A	295	ASP	-1	-0.857	-0.914	53.691	-0.009	-0.009	0.000	0.000	0.000	0.000
300	A	296	ALA	0	0.045	0.020	48.617	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	297	VAL	0	-0.022	0.005	45.773	0.000	0.000	0.000	0.000	0.000	0.000
302	A	298	ILE	0	-0.028	-0.014	46.944	0.001	0.001	0.000	0.000	0.000	0.000
303	A	299	TYR	0	-0.041	-0.048	43.611	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	300	LEU	0	-0.004	0.014	48.130	0.001	0.001	0.000	0.000	0.000	0.000
305	A	301	ASN	0	0.003	-0.004	42.300	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	302	VAL	0	-0.004	-0.007	46.458	0.002	0.002	0.000	0.000	0.000	0.000
307	A	303	ASP	-1	-0.734	-0.831	46.085	0.003	0.003	0.000	0.000	0.000	0.000
308	A	304	ASN	0	0.053	-0.003	43.877	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	305	GLU	-1	-0.882	-0.889	47.762	0.003	0.003	0.000	0.000	0.000	0.000
310	A	306	THR	0	-0.019	-0.048	50.963	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	307	LEU	0	-0.030	-0.009	47.398	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	308	SER	0	0.016	-0.008	50.491	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	309	LYS	1	0.856	0.906	52.870	-0.003	-0.003	0.000	0.000	0.000	0.000
314	A	310	LEU	0	-0.011	-0.003	54.156	0.000	0.000	0.000	0.000	0.000	0.000
315	A	311	VAL	0	-0.004	0.013	53.202	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	312	VAL	0	0.019	0.002	56.351	0.000	0.000	0.000	0.000	0.000	0.000
317	A	313	LYS	1	0.889	0.945	59.062	0.002	0.002	0.000	0.000	0.000	0.000
318	A	314	ARG	1	0.787	0.887	58.185	0.008	0.008	0.000	0.000	0.000	0.000
319	A	315	LEU	0	0.002	0.000	58.344	0.000	0.000	0.000	0.000	0.000	0.000
320	A	316	GLN	0	-0.025	-0.012	62.103	0.000	0.000	0.000	0.000	0.000	0.000
321	A	317	ASN	0	-0.131	-0.070	62.921	0.001	0.001	0.000	0.000	0.000	0.000
322	A	318	ASN	0	0.000	0.000	65.792	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	319	LYS	1	0.888	0.953	62.284	0.006	0.006	0.000	0.000	0.000	0.000
324	A	320	ALA	0	0.060	0.031	59.725	0.000	0.000	0.000	0.000	0.000	0.000
325	A	321	VAL	0	-0.007	-0.014	54.777	0.001	0.001	0.000	0.000	0.000	0.000
326	A	322	PHE	0	0.005	0.016	50.713	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	323	PHE	0	0.003	-0.019	48.827	0.001	0.001	0.000	0.000	0.000	0.000
328	A	324	GLY	0	0.050	0.028	47.089	-0.002	-0.002	0.000	0.000	0.000	0.000
329	A	325	SER	0	-0.001	-0.004	44.064	0.001	0.001	0.000	0.000	0.000	0.000
330	A	326	HIS	0	0.080	0.084	35.768	0.001	0.001	0.000	0.000	0.000	0.000
331	A	327	THR	0	-0.021	0.011	41.256	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	328	PRO	0	0.014	-0.009	40.349	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	329	LYS	1	0.845	0.908	34.709	0.042	0.042	0.000	0.000	0.000	0.000
334	A	330	PHE	0	0.016	0.000	37.087	0.003	0.003	0.000	0.000	0.000	0.000
335	A	331	MET	0	0.016	0.006	42.427	0.002	0.002	0.000	0.000	0.000	0.000
336	A	332	ASP	-1	-0.771	-0.849	45.348	-0.037	-0.037	0.000	0.000	0.000	0.000
337	A	333	LYS	1	0.903	0.950	45.904	0.040	0.040	0.000	0.000	0.000	0.000
338	A	334	LYS	1	0.896	0.958	49.256	0.035	0.035	0.000	0.000	0.000	0.000
339	A	335	THR	0	-0.037	-0.040	50.728	0.001	0.001	0.000	0.000	0.000	0.000
340	A	336	GLY	0	0.052	0.030	51.342	0.002	0.002	0.000	0.000	0.000	0.000
341	A	337	VAL	0	-0.032	-0.003	49.457	0.002	0.002	0.000	0.000	0.000	0.000
342	A	338	MET	0	-0.012	0.006	47.127	-0.002	-0.002	0.000	0.000	0.000	0.000
343	A	339	ASP	-1	-0.716	-0.852	46.246	-0.017	-0.017	0.000	0.000	0.000	0.000
344	A	340	ILE	0	0.025	0.009	40.855	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	341	GLU	-1	-0.852	-0.907	41.521	-0.015	-0.015	0.000	0.000	0.000	0.000
346	A	342	LEU	0	-0.079	-0.023	43.700	0.000	0.000	0.000	0.000	0.000	0.000
347	A	343	TRP	0	0.030	0.017	40.590	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	344	ASN	0	-0.017	-0.012	40.927	0.003	0.003	0.000	0.000	0.000	0.000
349	A	345	TYR	0	-0.011	-0.044	34.877	-0.002	-0.002	0.000	0.000	0.000	0.000
350	A	346	PRO	0	0.025	0.010	35.759	-0.002	-0.002	0.000	0.000	0.000	0.000
351	A	347	ALA	0	-0.038	-0.006	36.271	0.001	0.001	0.000	0.000	0.000	0.000
352	A	348	ILE	0	-0.025	-0.007	33.049	-0.002	-0.002	0.000	0.000	0.000	0.000
353	A	349	GLY	0	0.011	0.008	31.844	-0.005	-0.005	0.000	0.000	0.000	0.000
354	A	350	TYR	0	-0.022	0.001	29.807	0.005	0.005	0.000	0.000	0.000	0.000
355	A	351	ASN	0	-0.014	-0.028	31.745	0.006	0.006	0.000	0.000	0.000	0.000
356	A	352	LEU	0	0.013	0.003	30.895	-0.002	-0.002	0.000	0.000	0.000	0.000
357	A	353	PRO	0	0.015	0.011	30.027	0.002	0.002	0.000	0.000	0.000	0.000
358	A	354	GLN	0	-0.007	0.004	27.966	0.002	0.002	0.000	0.000	0.000	0.000
359	A	355	GLN	0	0.058	0.020	31.785	-0.002	-0.002	0.000	0.000	0.000	0.000
360	A	356	LYS	1	0.841	0.911	33.983	0.008	0.008	0.000	0.000	0.000	0.000
361	A	357	ALA	0	0.015	0.013	34.607	-0.002	-0.002	0.000	0.000	0.000	0.000
362	A	358	SER	0	0.012	-0.010	29.835	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	359	ARG	1	0.807	0.890	30.744	0.014	0.014	0.000	0.000	0.000	0.000
364	A	360	ILE	0	-0.014	0.013	32.456	-0.005	-0.005	0.000	0.000	0.000	0.000
365	A	361	ARG	1	0.857	0.916	29.739	-0.009	-0.009	0.000	0.000	0.000	0.000
366	A	362	TYR	0	-0.045	-0.020	24.270	0.001	0.001	0.000	0.000	0.000	0.000
367	A	363	HIS	0	-0.037	-0.016	28.435	-0.009	-0.009	0.000	0.000	0.000	0.000
368	A	364	GLU	-1	-0.798	-0.876	30.238	-0.044	-0.044	0.000	0.000	0.000	0.000
369	A	365	SER	0	-0.065	-0.068	31.660	0.001	0.001	0.000	0.000	0.000	0.000
370	A	366	LEU	0	0.019	0.003	35.271	0.002	0.002	0.000	0.000	0.000	0.000
371	A	367	MET	0	-0.033	0.003	37.709	0.000	0.000	0.000	0.000	0.000	0.000
372	A	368	THR	0	-0.011	-0.018	39.604	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	369	HIS	0	0.015	-0.014	42.396	-0.003	-0.003	0.000	0.000	0.000	0.000
374	A	370	ALA	0	0.044	0.022	46.141	0.002	0.002	0.000	0.000	0.000	0.000
375	A	371	MET	0	-0.065	-0.017	47.721	-0.002	-0.002	0.000	0.000	0.000	0.000
376	A	372	LEU	0	0.028	0.012	52.065	0.001	0.001	0.000	0.000	0.000	0.000
377	A	373	ILE	0	-0.006	0.010	52.481	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	374	THR	0	0.046	0.007	56.200	0.001	0.001	0.000	0.000	0.000	0.000
379	A	375	GLY	0	0.053	0.012	58.792	0.000	0.000	0.000	0.000	0.000	0.000
380	A	376	CYS	0	-0.051	-0.002	57.307	0.000	0.000	0.000	0.000	0.000	0.000
381	A	377	HIS	0	0.051	0.020	57.955	0.000	0.000	0.000	0.000	0.000	0.000
382	A	378	VAL	0	0.009	0.018	58.141	0.000	0.000	0.000	0.000	0.000	0.000
383	A	379	ASP	-1	-0.825	-0.896	58.539	-0.004	-0.004	0.000	0.000	0.000	0.000
384	A	380	GLU	-1	-0.911	-0.948	60.243	-0.004	-0.004	0.000	0.000	0.000	0.000
385	A	381	THR	0	-0.034	-0.017	60.813	0.001	0.001	0.000	0.000	0.000	0.000
386	A	382	SER	0	-0.079	-0.054	61.832	0.001	0.001	0.000	0.000	0.000	0.000
387	A	383	LYS	1	0.858	0.930	56.831	0.000	0.000	0.000	0.000	0.000	0.000
388	A	384	LEU	0	0.046	0.018	52.668	0.000	0.000	0.000	0.000	0.000	0.000
389	A	385	PRO	0	-0.020	-0.010	54.048	0.000	0.000	0.000	0.000	0.000	0.000
390	A	386	LEU	0	0.011	0.007	53.892	0.000	0.000	0.000	0.000	0.000	0.000
391	A	387	ARG	1	0.863	0.932	52.894	0.011	0.011	0.000	0.000	0.000	0.000
392	A	388	TYR	0	-0.011	-0.027	51.365	0.001	0.001	0.000	0.000	0.000	0.000
393	A	389	ARG	1	0.817	0.912	54.889	0.013	0.013	0.000	0.000	0.000	0.000
394	A	390	VAL	0	0.004	-0.011	52.222	0.001	0.001	0.000	0.000	0.000	0.000
395	A	391	GLU	-1	-0.786	-0.878	55.513	-0.019	-0.019	0.000	0.000	0.000	0.000
396	A	392	LEU	0	-0.003	-0.013	50.298	0.000	0.000	0.000	0.000	0.000	0.000
397	A	393	SER	0	0.006	0.013	52.847	0.000	0.000	0.000	0.000	0.000	0.000
398	A	394	TRP	0	-0.056	-0.045	47.627	-0.002	-0.002	0.000	0.000	0.000	0.000
399	A	395	GLY	0	0.022	0.010	54.311	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	396	LYS	1	0.901	0.906	57.238	0.025	0.025	0.000	0.000	0.000	0.000
401	A	397	ASP	-1	-0.865	-0.904	57.069	-0.027	-0.027	0.000	0.000	0.000	0.000
402	A	398	SER	0	-0.021	0.009	52.962	-0.002	-0.002	0.000	0.000	0.000	0.000
403	A	399	GLY	0	0.009	-0.008	53.079	0.001	0.001	0.000	0.000	0.000	0.000
404	A	400	LYS	1	0.944	0.980	53.940	0.019	0.019	0.000	0.000	0.000	0.000
405	A	401	ASP	-1	-0.878	-0.940	57.526	-0.020	-0.020	0.000	0.000	0.000	0.000
406	A	402	GLY	0	-0.011	-0.004	57.166	0.001	0.001	0.000	0.000	0.000	0.000
407	A	403	LEU	0	-0.052	-0.026	56.735	0.000	0.000	0.000	0.000	0.000	0.000
408	A	404	TYR	0	-0.012	-0.026	49.659	-0.002	-0.002	0.000	0.000	0.000	0.000
409	A	405	VAL	0	-0.052	-0.015	53.262	0.002	0.002	0.000	0.000	0.000	0.000
410	A	406	MET	0	-0.027	0.003	48.831	-0.002	-0.002	0.000	0.000	0.000	0.000
411	A	407	THR	0	0.004	-0.014	47.985	0.002	0.002	0.000	0.000	0.000	0.000
412	A	408	GLN	0	0.032	0.002	49.089	-0.002	-0.002	0.000	0.000	0.000	0.000
413	A	409	LYS	1	0.848	0.899	42.468	0.004	0.004	0.000	0.000	0.000	0.000
414	A	410	TYR	0	-0.015	-0.016	43.859	0.001	0.001	0.000	0.000	0.000	0.000
415	A	411	PHE	0	0.015	-0.014	44.759	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	412	GLU	-1	-0.831	-0.899	44.522	-0.003	-0.003	0.000	0.000	0.000	0.000
417	A	413	GLU	-1	-0.814	-0.887	39.506	-0.006	-0.006	0.000	0.000	0.000	0.000
418	A	414	TYR	0	0.009	0.002	36.812	-0.002	-0.002	0.000	0.000	0.000	0.000
419	A	415	CYS	0	-0.046	0.018	41.771	-0.003	-0.003	0.000	0.000	0.000	0.000
420	A	416	PHE	0	0.011	0.002	39.023	0.002	0.002	0.000	0.000	0.000	0.000
421	A	417	GLN	0	0.046	0.015	44.426	0.001	0.001	0.000	0.000	0.000	0.000
422	A	418	ILE	0	-0.016	-0.010	47.558	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	419	VAL	0	-0.030	-0.012	51.333	0.001	0.001	0.000	0.000	0.000	0.000
424	A	420	VAL	0	-0.011	-0.002	54.331	0.000	0.000	0.000	0.000	0.000	0.000
425	A	421	ASP	-1	-0.800	-0.878	57.479	-0.007	-0.007	0.000	0.000	0.000	0.000
426	A	422	ILE	0	0.019	0.003	58.791	0.001	0.001	0.000	0.000	0.000	0.000
427	A	423	ASN	0	-0.018	-0.017	60.062	0.001	0.001	0.000	0.000	0.000	0.000
428	A	424	GLU	-1	-0.803	-0.881	60.269	-0.006	-0.006	0.000	0.000	0.000	0.000
429	A	425	LEU	0	-0.006	0.011	55.883	0.000	0.000	0.000	0.000	0.000	0.000
430	A	426	PRO	0	0.019	0.014	57.173	0.000	0.000	0.000	0.000	0.000	0.000
431	A	427	LYS	1	0.992	0.996	59.059	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	428	GLU	-1	-0.843	-0.922	56.490	0.005	0.005	0.000	0.000	0.000	0.000
433	A	429	LEU	0	-0.029	-0.013	52.759	0.000	0.000	0.000	0.000	0.000	0.000
434	A	430	ALA	0	0.024	0.004	55.719	0.000	0.000	0.000	0.000	0.000	0.000
435	A	431	SER	0	0.000	-0.015	57.813	0.000	0.000	0.000	0.000	0.000	0.000
436	A	432	LYS	1	0.799	0.901	50.531	-0.007	-0.007	0.000	0.000	0.000	0.000
437	A	433	PHE	0	0.019	0.000	52.525	0.000	0.000	0.000	0.000	0.000	0.000
438	A	434	THR	0	-0.010	-0.004	55.952	0.000	0.000	0.000	0.000	0.000	0.000
439	A	435	SER	0	-0.034	-0.012	56.480	0.001	0.001	0.000	0.000	0.000	0.000
440	A	436	GLY	0	0.033	0.010	56.318	0.000	0.000	0.000	0.000	0.000	0.000
441	A	437	LYS	1	0.846	0.917	50.304	-0.010	-0.010	0.000	0.000	0.000	0.000
442	A	438	GLU	-1	-0.791	-0.891	49.707	0.009	0.009	0.000	0.000	0.000	0.000
443	A	439	GLU	-1	-0.854	-0.909	46.694	0.011	0.011	0.000	0.000	0.000	0.000
444	A	440	PRO	0	-0.017	0.000	46.056	0.001	0.001	0.000	0.000	0.000	0.000
445	A	441	ILE	0	0.029	0.001	40.127	0.001	0.001	0.000	0.000	0.000	0.000
446	A	442	VAL	0	-0.025	-0.010	41.064	-0.002	-0.002	0.000	0.000	0.000	0.000
447	A	443	LEU	0	-0.007	0.006	37.141	0.001	0.001	0.000	0.000	0.000	0.000
448	A	444	PRO	0	0.013	-0.008	34.736	-0.001	-0.001	0.000	0.000	0.000	0.000
449	A	445	ILE	0	0.014	0.020	37.983	-0.001	-0.001	0.000	0.000	0.000	0.000
450	A	446	TRP	0	0.016	-0.003	32.995	-0.002	-0.002	0.000	0.000	0.000	0.000
451	A	447	ASP	-1	-0.774	-0.856	35.515	-0.018	-0.018	0.000	0.000	0.000	0.000
452	A	448	PRO	0	0.023	0.010	34.311	-0.001	-0.001	0.000	0.000	0.000	0.000
453	A	449	MET	0	-0.055	-0.018	37.101	0.000	0.000	0.000	0.000	0.000	0.000
454	A	450	GLY	0	0.088	0.052	40.480	0.002	0.002	0.000	0.000	0.000	0.000
455	A	451	ALA	0	0.003	-0.002	42.118	0.002	0.002	0.000	0.000	0.000	0.000
456	A	452	LEU	0	-0.083	-0.020	43.412	-0.001	-0.001	0.000	0.000	0.000	0.000
457	A	453	ALA	0	0.017	0.004	43.272	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-3:PHE)