FMO DATABASE

FMODB ID: 8NNGY

Calculation Name: 4GOU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4GOU

Chain ID: A

ChEMBL ID:

UniProt ID: C4LYV4

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	516
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-10330016.627206
FMO2-HF: Nuclear repulsion	10121675.967537
FMO2-HF: Total energy	-208340.659669
FMO2-MP2: Total energy	-208953.284532

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:ALA)

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

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.
-5.788	-1.112	0.361	-1.96	-3.075	-0.003

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.047 / q_NPA : 0.011

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	5	THR	0	0.010	-0.004	2.736	-3.066	-0.623	0.062	-1.184	-1.321	0.001
4	A	6	GLU	-1	-0.913	-0.960	2.861	-2.330	-1.421	0.059	-0.247	-0.721	-0.001
5	A	7	THR	0	-0.021	-0.042	2.777	-0.672	0.675	0.241	-0.526	-1.061	-0.003
6	A	8	ALA	0	-0.015	0.001	4.920	0.333	0.310	-0.001	-0.003	0.028	0.000
7	A	9	ILE	0	-0.013	-0.005	8.683	0.031	0.031	0.000	0.000	0.000	0.000
8	A	10	LEU	0	-0.017	0.004	10.340	0.117	0.117	0.000	0.000	0.000	0.000
9	A	11	GLU	-1	-0.922	-0.966	13.138	-0.449	-0.449	0.000	0.000	0.000	0.000
10	A	12	GLY	0	0.018	0.004	14.015	0.060	0.060	0.000	0.000	0.000	0.000
11	A	13	TRP	0	-0.029	-0.007	14.008	0.060	0.060	0.000	0.000	0.000	0.000
12	A	14	PRO	0	-0.010	0.010	12.311	-0.078	-0.078	0.000	0.000	0.000	0.000
13	A	15	THR	0	0.063	0.066	7.243	0.067	0.067	0.000	0.000	0.000	0.000
14	A	16	LEU	0	0.023	0.007	7.370	0.204	0.204	0.000	0.000	0.000	0.000
15	A	17	GLN	0	-0.007	-0.014	7.061	0.018	0.018	0.000	0.000	0.000	0.000
16	A	18	GLU	-1	-0.886	-0.953	8.911	-0.563	-0.563	0.000	0.000	0.000	0.000
17	A	19	VAL	0	-0.059	-0.013	11.741	0.102	0.102	0.000	0.000	0.000	0.000
18	A	20	LEU	0	-0.047	-0.038	10.221	0.077	0.077	0.000	0.000	0.000	0.000
19	A	21	GLU	-1	-0.884	-0.937	11.512	-0.251	-0.251	0.000	0.000	0.000	0.000
20	A	22	ASP	-1	-0.781	-0.852	14.689	-0.148	-0.148	0.000	0.000	0.000	0.000
21	A	23	SER	0	-0.028	-0.027	17.681	0.008	0.008	0.000	0.000	0.000	0.000
22	A	24	PHE	0	-0.009	-0.004	20.504	0.014	0.014	0.000	0.000	0.000	0.000
23	A	25	MET	0	0.031	-0.004	17.137	0.020	0.020	0.000	0.000	0.000	0.000
24	A	26	LYS	1	0.916	0.976	16.124	0.007	0.007	0.000	0.000	0.000	0.000
25	A	27	ARG	1	0.900	0.930	17.986	0.069	0.069	0.000	0.000	0.000	0.000
26	A	28	LEU	0	0.005	0.013	20.257	0.013	0.013	0.000	0.000	0.000	0.000
27	A	29	LEU	0	0.006	0.011	14.433	0.010	0.010	0.000	0.000	0.000	0.000
28	A	30	ARG	1	0.850	0.920	18.661	-0.030	-0.030	0.000	0.000	0.000	0.000
29	A	31	CYS	0	-0.060	-0.023	20.716	0.014	0.014	0.000	0.000	0.000	0.000
30	A	32	TYR	0	-0.056	-0.036	18.349	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	33	LEU	0	0.031	0.003	16.740	0.007	0.007	0.000	0.000	0.000	0.000
32	A	34	SER	0	-0.039	0.001	21.139	0.011	0.011	0.000	0.000	0.000	0.000
33	A	35	ASP	-1	-0.979	-1.003	24.491	-0.013	-0.013	0.000	0.000	0.000	0.000
34	A	36	GLU	-1	-0.929	-0.957	21.107	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	37	ARG	1	0.848	0.923	24.825	-0.019	-0.019	0.000	0.000	0.000	0.000
36	A	38	SER	0	0.029	0.024	20.281	0.011	0.011	0.000	0.000	0.000	0.000
37	A	39	GLU	-1	-0.879	-0.952	19.841	0.046	0.046	0.000	0.000	0.000	0.000
38	A	40	GLU	-1	-0.862	-0.925	19.399	0.142	0.142	0.000	0.000	0.000	0.000
39	A	41	ASN	0	-0.008	-0.013	14.277	0.064	0.064	0.000	0.000	0.000	0.000
40	A	42	LEU	0	0.011	0.003	14.699	0.044	0.044	0.000	0.000	0.000	0.000
41	A	43	ASP	-1	-0.769	-0.891	15.956	0.112	0.112	0.000	0.000	0.000	0.000
42	A	44	PHE	0	-0.013	0.004	14.607	0.008	0.008	0.000	0.000	0.000	0.000
43	A	45	LEU	0	-0.001	-0.010	10.721	0.025	0.025	0.000	0.000	0.000	0.000
44	A	46	GLU	-1	-0.858	-0.932	14.492	0.050	0.050	0.000	0.000	0.000	0.000
45	A	47	SER	0	-0.005	-0.005	17.083	-0.021	-0.021	0.000	0.000	0.000	0.000
46	A	48	VAL	0	-0.042	-0.007	14.478	-0.012	-0.012	0.000	0.000	0.000	0.000
47	A	49	GLY	0	0.043	0.022	15.627	-0.010	-0.010	0.000	0.000	0.000	0.000
48	A	50	LEU	0	-0.040	-0.023	16.241	-0.029	-0.029	0.000	0.000	0.000	0.000
49	A	51	TYR	0	-0.061	-0.044	19.092	-0.024	-0.024	0.000	0.000	0.000	0.000
50	A	52	GLU	-1	-0.912	-0.972	14.432	0.364	0.364	0.000	0.000	0.000	0.000
51	A	53	SER	0	-0.063	-0.028	18.780	-0.025	-0.025	0.000	0.000	0.000	0.000
52	A	54	GLN	0	-0.027	-0.019	20.462	-0.028	-0.028	0.000	0.000	0.000	0.000
53	A	55	PHE	0	0.007	0.015	21.770	-0.010	-0.010	0.000	0.000	0.000	0.000
54	A	56	ASP	-1	-0.857	-0.942	22.925	0.102	0.102	0.000	0.000	0.000	0.000
55	A	57	LYS	1	0.905	0.963	25.397	-0.063	-0.063	0.000	0.000	0.000	0.000
56	A	58	LEU	0	-0.023	0.004	25.942	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	59	THR	0	0.016	0.003	29.097	0.004	0.004	0.000	0.000	0.000	0.000
58	A	60	PRO	0	0.055	0.000	29.182	0.006	0.006	0.000	0.000	0.000	0.000
59	A	61	LYS	1	0.973	0.990	29.832	-0.074	-0.074	0.000	0.000	0.000	0.000
60	A	62	VAL	0	0.046	0.018	29.163	0.004	0.004	0.000	0.000	0.000	0.000
61	A	63	ARG	1	0.885	0.961	25.619	-0.113	-0.113	0.000	0.000	0.000	0.000
62	A	64	LEU	0	0.014	0.002	26.140	0.014	0.014	0.000	0.000	0.000	0.000
63	A	65	GLU	-1	-0.953	-0.952	28.224	0.098	0.098	0.000	0.000	0.000	0.000
64	A	66	ALA	0	0.001	-0.002	24.739	0.003	0.003	0.000	0.000	0.000	0.000
65	A	67	LEU	0	-0.010	-0.006	23.132	0.011	0.011	0.000	0.000	0.000	0.000
66	A	68	ASN	0	-0.044	-0.055	24.560	0.014	0.014	0.000	0.000	0.000	0.000
67	A	69	PHE	0	0.043	0.051	25.217	0.002	0.002	0.000	0.000	0.000	0.000
68	A	70	ILE	0	0.000	-0.005	20.024	0.002	0.002	0.000	0.000	0.000	0.000
69	A	71	LYS	1	0.917	0.950	22.924	-0.184	-0.184	0.000	0.000	0.000	0.000
70	A	72	ASP	-1	-0.855	-0.921	24.006	0.146	0.146	0.000	0.000	0.000	0.000
71	A	73	GLN	0	-0.113	-0.047	23.914	-0.012	-0.012	0.000	0.000	0.000	0.000
72	A	74	PHE	0	0.025	-0.001	19.962	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	75	LEU	0	-0.050	-0.021	17.792	0.025	0.025	0.000	0.000	0.000	0.000
74	A	76	ASP	-1	-0.855	-0.930	21.575	0.190	0.190	0.000	0.000	0.000	0.000
75	A	77	ARG	1	0.860	0.900	25.012	-0.202	-0.202	0.000	0.000	0.000	0.000
76	A	78	ASN	0	-0.052	-0.031	26.183	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	79	SER	0	-0.030	0.019	24.371	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	80	GLU	-1	-0.900	-0.958	26.754	0.102	0.102	0.000	0.000	0.000	0.000
79	A	81	ARG	1	0.789	0.902	22.868	-0.122	-0.122	0.000	0.000	0.000	0.000
80	A	82	GLN	0	-0.006	-0.004	21.837	0.037	0.037	0.000	0.000	0.000	0.000
81	A	83	VAL	0	0.045	0.023	15.491	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	84	ASN	0	-0.007	0.012	17.636	0.003	0.003	0.000	0.000	0.000	0.000
83	A	85	LEU	0	-0.036	-0.026	14.438	0.034	0.034	0.000	0.000	0.000	0.000
84	A	86	SER	0	0.024	0.012	15.548	-0.047	-0.047	0.000	0.000	0.000	0.000
85	A	87	TYR	0	0.080	0.021	17.881	0.023	0.023	0.000	0.000	0.000	0.000
86	A	88	GLN	0	-0.007	-0.011	16.308	0.021	0.021	0.000	0.000	0.000	0.000
87	A	89	ILE	0	0.006	0.014	12.137	0.012	0.012	0.000	0.000	0.000	0.000
88	A	90	GLN	0	0.052	0.025	16.074	0.006	0.006	0.000	0.000	0.000	0.000
89	A	91	GLN	0	-0.007	0.004	18.859	-0.023	-0.023	0.000	0.000	0.000	0.000
90	A	92	SER	0	-0.056	-0.036	17.018	-0.037	-0.037	0.000	0.000	0.000	0.000
91	A	93	ILE	0	0.056	0.024	14.529	-0.015	-0.015	0.000	0.000	0.000	0.000
92	A	94	LEU	0	-0.016	-0.018	18.569	-0.027	-0.027	0.000	0.000	0.000	0.000
93	A	95	LYS	1	0.864	0.951	22.050	-0.250	-0.250	0.000	0.000	0.000	0.000
94	A	96	LYS	1	0.976	0.997	17.612	-0.411	-0.411	0.000	0.000	0.000	0.000
95	A	97	LEU	0	0.019	0.012	20.359	-0.023	-0.023	0.000	0.000	0.000	0.000
96	A	98	SER	0	-0.139	-0.065	23.253	-0.025	-0.025	0.000	0.000	0.000	0.000
97	A	99	GLU	-1	-0.862	-0.936	25.032	0.207	0.207	0.000	0.000	0.000	0.000
98	A	100	VAL	0	-0.078	-0.027	23.082	-0.009	-0.009	0.000	0.000	0.000	0.000
99	A	101	THR	0	-0.001	-0.004	26.502	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	102	SER	0	-0.032	-0.007	29.503	-0.010	-0.010	0.000	0.000	0.000	0.000
101	A	103	ASN	0	-0.008	-0.018	27.099	-0.015	-0.015	0.000	0.000	0.000	0.000
102	A	104	ALA	0	0.029	0.012	24.435	0.009	0.009	0.000	0.000	0.000	0.000
103	A	105	PRO	0	0.027	0.019	21.196	-0.015	-0.015	0.000	0.000	0.000	0.000
104	A	106	LYS	1	0.914	0.957	18.246	-0.136	-0.136	0.000	0.000	0.000	0.000
105	A	107	ASP	-1	-0.859	-0.940	15.570	0.364	0.364	0.000	0.000	0.000	0.000
106	A	108	VAL	0	-0.030	-0.005	16.711	0.055	0.055	0.000	0.000	0.000	0.000
107	A	109	PHE	0	0.033	0.007	16.000	0.022	0.022	0.000	0.000	0.000	0.000
108	A	110	ASN	0	0.016	0.011	12.342	0.094	0.094	0.000	0.000	0.000	0.000
109	A	111	GLU	-1	-0.863	-0.923	11.516	0.744	0.744	0.000	0.000	0.000	0.000
110	A	112	ALA	0	0.045	0.012	12.069	0.115	0.115	0.000	0.000	0.000	0.000
111	A	113	LYS	1	0.919	0.970	9.579	-0.596	-0.596	0.000	0.000	0.000	0.000
112	A	114	LYS	1	0.968	0.984	6.988	-1.397	-1.397	0.000	0.000	0.000	0.000
113	A	115	ALA	0	-0.017	-0.005	8.035	0.219	0.219	0.000	0.000	0.000	0.000
114	A	116	THR	0	0.001	-0.009	10.365	-0.105	-0.105	0.000	0.000	0.000	0.000
115	A	117	GLU	-1	-0.890	-0.960	6.820	1.753	1.753	0.000	0.000	0.000	0.000
116	A	118	TYR	0	-0.019	0.001	5.339	-0.258	-0.258	0.000	0.000	0.000	0.000
117	A	119	LEU	0	0.010	0.008	7.537	-0.316	-0.316	0.000	0.000	0.000	0.000
118	A	120	LEU	0	0.021	0.023	10.688	-0.122	-0.122	0.000	0.000	0.000	0.000
119	A	121	TYR	0	-0.024	-0.015	6.547	-0.221	-0.221	0.000	0.000	0.000	0.000
120	A	122	THR	0	-0.025	-0.027	8.470	-0.208	-0.208	0.000	0.000	0.000	0.000
121	A	123	GLU	-1	-0.931	-0.969	10.411	0.059	0.059	0.000	0.000	0.000	0.000
122	A	124	GLN	0	-0.019	-0.004	13.249	0.016	0.016	0.000	0.000	0.000	0.000
123	A	125	TYR	0	-0.061	-0.068	9.149	-0.079	-0.079	0.000	0.000	0.000	0.000
124	A	126	THR	0	0.026	0.009	10.685	-0.075	-0.075	0.000	0.000	0.000	0.000
125	A	127	TYR	0	-0.009	-0.005	13.054	-0.015	-0.015	0.000	0.000	0.000	0.000
126	A	128	PHE	0	-0.014	0.003	15.362	0.009	0.009	0.000	0.000	0.000	0.000
127	A	129	ILE	0	0.008	0.002	12.966	0.016	0.016	0.000	0.000	0.000	0.000
128	A	130	ASN	0	0.032	0.011	15.757	-0.011	-0.011	0.000	0.000	0.000	0.000
129	A	131	LYS	1	0.888	0.960	18.263	0.090	0.090	0.000	0.000	0.000	0.000
130	A	132	LEU	0	-0.074	-0.043	18.314	0.017	0.017	0.000	0.000	0.000	0.000
131	A	133	ASN	0	0.013	-0.006	18.699	0.006	0.006	0.000	0.000	0.000	0.000
132	A	134	ALA	0	-0.004	0.021	21.736	0.007	0.007	0.000	0.000	0.000	0.000
133	A	135	ASN	0	0.031	-0.005	24.278	0.002	0.002	0.000	0.000	0.000	0.000
134	A	136	THR	0	-0.026	-0.016	27.417	0.004	0.004	0.000	0.000	0.000	0.000
135	A	137	ILE	0	-0.031	0.011	23.982	0.012	0.012	0.000	0.000	0.000	0.000
136	A	138	GLY	0	0.038	0.005	27.324	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	139	THR	0	0.011	0.012	29.884	0.006	0.006	0.000	0.000	0.000	0.000
138	A	140	GLY	0	0.005	-0.006	32.709	0.002	0.002	0.000	0.000	0.000	0.000
139	A	141	LYS	1	0.875	0.924	28.630	0.062	0.062	0.000	0.000	0.000	0.000
140	A	142	LYS	1	0.939	0.987	30.899	0.017	0.017	0.000	0.000	0.000	0.000
141	A	143	ASP	-1	-0.790	-0.891	26.605	-0.072	-0.072	0.000	0.000	0.000	0.000
142	A	144	VAL	0	0.044	0.009	22.243	0.006	0.006	0.000	0.000	0.000	0.000
143	A	145	TYR	0	0.076	0.038	22.572	0.002	0.002	0.000	0.000	0.000	0.000
144	A	146	SER	0	0.023	0.010	27.304	0.007	0.007	0.000	0.000	0.000	0.000
145	A	147	LEU	0	-0.054	-0.022	26.865	0.005	0.005	0.000	0.000	0.000	0.000
146	A	148	TYR	0	0.003	-0.039	25.395	0.004	0.004	0.000	0.000	0.000	0.000
147	A	149	LEU	0	0.003	-0.005	27.919	0.004	0.004	0.000	0.000	0.000	0.000
148	A	150	ASN	0	-0.049	-0.020	31.192	0.003	0.003	0.000	0.000	0.000	0.000
149	A	151	GLN	0	-0.034	0.011	26.894	0.002	0.002	0.000	0.000	0.000	0.000
150	A	152	PHE	0	-0.027	-0.013	28.737	0.002	0.002	0.000	0.000	0.000	0.000
151	A	153	PRO	0	0.003	0.017	34.158	0.000	0.000	0.000	0.000	0.000	0.000
152	A	154	LYS	1	0.879	0.911	37.698	0.022	0.022	0.000	0.000	0.000	0.000
153	A	155	THR	0	0.118	0.085	37.651	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	156	ASN	0	-0.051	-0.043	40.086	0.005	0.005	0.000	0.000	0.000	0.000
155	A	157	PRO	0	0.039	0.034	43.508	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	158	GLN	0	-0.036	-0.034	43.321	0.002	0.002	0.000	0.000	0.000	0.000
157	A	159	PRO	0	0.014	0.005	45.349	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	160	LEU	0	0.024	0.039	42.556	0.001	0.001	0.000	0.000	0.000	0.000
159	A	161	TYR	0	-0.054	-0.049	45.840	0.001	0.001	0.000	0.000	0.000	0.000
160	A	162	LYS	1	0.906	0.950	49.572	0.026	0.026	0.000	0.000	0.000	0.000
161	A	163	PRO	0	0.038	0.000	52.872	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	164	THR	0	0.017	0.002	55.671	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	165	LEU	0	0.025	0.028	50.517	0.000	0.000	0.000	0.000	0.000	0.000
164	A	166	ASN	0	0.009	0.002	50.213	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	167	LYS	1	0.846	0.915	52.630	0.025	0.025	0.000	0.000	0.000	0.000
166	A	168	ILE	0	0.015	0.009	54.443	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	169	ILE	0	0.025	0.010	48.383	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	170	GLU	-1	-0.929	-0.964	49.810	-0.042	-0.042	0.000	0.000	0.000	0.000
169	A	171	ILE	0	-0.072	-0.038	51.775	0.000	0.000	0.000	0.000	0.000	0.000
170	A	172	GLU	-1	-0.861	-0.943	51.167	-0.038	-0.038	0.000	0.000	0.000	0.000
171	A	173	LYS	1	0.926	0.966	44.359	0.048	0.048	0.000	0.000	0.000	0.000
172	A	174	LYS	1	0.866	0.935	48.894	0.036	0.036	0.000	0.000	0.000	0.000
173	A	175	SER	0	-0.005	-0.002	51.472	0.000	0.000	0.000	0.000	0.000	0.000
174	A	176	TRP	0	-0.021	-0.014	45.970	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	177	ASN	0	-0.036	-0.009	45.655	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	178	GLU	-1	-1.025	-0.993	47.299	-0.042	-0.042	0.000	0.000	0.000	0.000
177	A	179	ASP	-1	-0.948	-0.942	45.106	-0.054	-0.054	0.000	0.000	0.000	0.000
178	A	180	GLU	-1	-0.929	-1.000	42.083	-0.071	-0.071	0.000	0.000	0.000	0.000
179	A	181	VAL	0	-0.057	-0.028	40.983	0.003	0.003	0.000	0.000	0.000	0.000
180	A	182	LYS	1	0.932	0.970	43.862	0.048	0.048	0.000	0.000	0.000	0.000
181	A	183	ARG	1	0.876	0.935	41.691	0.059	0.059	0.000	0.000	0.000	0.000
182	A	184	ASN	0	-0.012	-0.011	44.990	0.005	0.005	0.000	0.000	0.000	0.000
183	A	185	THR	0	0.002	-0.008	46.052	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	186	GLU	-1	-0.909	-0.933	47.805	-0.046	-0.046	0.000	0.000	0.000	0.000
185	A	187	SER	0	-0.025	-0.027	47.613	0.001	0.001	0.000	0.000	0.000	0.000
186	A	188	ILE	0	0.053	0.020	41.989	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	189	LYS	1	0.962	0.976	42.708	0.052	0.052	0.000	0.000	0.000	0.000
188	A	190	SER	0	0.046	0.027	42.933	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	191	LEU	0	-0.013	0.002	41.764	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	192	VAL	0	0.009	-0.012	37.382	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	193	GLU	-1	-0.949	-0.963	38.833	-0.067	-0.067	0.000	0.000	0.000	0.000
192	A	194	SER	0	-0.011	0.001	40.353	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	195	LEU	0	0.001	0.009	34.804	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	196	ILE	0	-0.001	0.005	35.266	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	197	GLN	0	0.002	0.008	36.036	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	198	ASP	-1	-0.830	-0.898	36.617	-0.089	-0.089	0.000	0.000	0.000	0.000
197	A	199	GLU	-1	-0.652	-0.747	30.583	-0.128	-0.128	0.000	0.000	0.000	0.000
198	A	200	CYS	0	-0.035	-0.009	32.868	-0.007	-0.007	0.000	0.000	0.000	0.000
199	A	201	ASN	0	0.024	0.012	34.295	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	202	TYR	0	-0.022	-0.039	28.936	0.001	0.001	0.000	0.000	0.000	0.000
201	A	203	VAL	0	0.026	-0.003	28.701	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	204	GLY	0	0.029	0.024	30.713	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	205	VAL	0	-0.040	-0.020	32.593	0.001	0.001	0.000	0.000	0.000	0.000
204	A	206	LEU	0	-0.006	-0.009	26.818	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	207	THR	0	-0.006	-0.013	28.598	-0.011	-0.011	0.000	0.000	0.000	0.000
206	A	208	SER	0	-0.011	-0.007	29.638	0.002	0.002	0.000	0.000	0.000	0.000
207	A	209	LEU	0	-0.022	-0.002	29.316	0.003	0.003	0.000	0.000	0.000	0.000
208	A	210	SER	0	0.018	0.003	25.163	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	211	GLU	-1	-0.939	-0.965	27.590	-0.119	-0.119	0.000	0.000	0.000	0.000
210	A	212	PHE	0	-0.013	-0.010	30.211	0.004	0.004	0.000	0.000	0.000	0.000
211	A	213	SER	0	0.013	-0.008	25.901	0.003	0.003	0.000	0.000	0.000	0.000
212	A	214	GLU	-1	-0.924	-0.969	26.571	-0.153	-0.153	0.000	0.000	0.000	0.000
213	A	215	ILE	0	-0.053	-0.025	28.464	0.005	0.005	0.000	0.000	0.000	0.000
214	A	216	MET	0	0.001	-0.007	30.045	0.008	0.008	0.000	0.000	0.000	0.000
215	A	217	THR	0	-0.004	0.010	25.689	0.007	0.007	0.000	0.000	0.000	0.000
216	A	218	LYS	1	0.935	0.976	28.743	0.115	0.115	0.000	0.000	0.000	0.000
217	A	219	LYS	1	0.780	0.899	31.049	0.074	0.074	0.000	0.000	0.000	0.000
218	A	220	GLN	0	-0.038	-0.040	30.505	0.009	0.009	0.000	0.000	0.000	0.000
219	A	221	ILE	0	-0.014	0.015	31.602	0.004	0.004	0.000	0.000	0.000	0.000
220	A	222	LEU	0	-0.024	-0.017	28.595	0.003	0.003	0.000	0.000	0.000	0.000
221	A	223	GLY	0	0.019	0.017	26.257	-0.005	-0.005	0.000	0.000	0.000	0.000
222	A	224	PRO	0	0.020	-0.013	20.798	0.000	0.000	0.000	0.000	0.000	0.000
223	A	225	ASP	-1	-0.888	-0.936	20.642	-0.165	-0.165	0.000	0.000	0.000	0.000
224	A	226	VAL	0	0.013	-0.007	22.720	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	227	LEU	0	0.022	0.009	24.235	0.000	0.000	0.000	0.000	0.000	0.000
226	A	228	LYS	1	0.903	0.955	16.663	0.256	0.256	0.000	0.000	0.000	0.000
227	A	229	GLU	-1	-1.008	-1.014	22.255	-0.110	-0.110	0.000	0.000	0.000	0.000
228	A	230	LEU	0	-0.048	-0.011	24.803	0.009	0.009	0.000	0.000	0.000	0.000
229	A	231	PHE	0	0.030	-0.003	24.814	0.005	0.005	0.000	0.000	0.000	0.000
230	A	232	ASP	-1	-0.739	-0.848	19.169	-0.279	-0.279	0.000	0.000	0.000	0.000
231	A	233	HIS	1	0.900	0.929	15.602	0.374	0.374	0.000	0.000	0.000	0.000
232	A	234	ILE	0	0.037	0.040	20.170	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	235	PRO	0	0.024	0.002	19.925	0.003	0.003	0.000	0.000	0.000	0.000
234	A	236	VAL	0	0.026	0.019	16.483	0.003	0.003	0.000	0.000	0.000	0.000
235	A	237	LEU	0	-0.010	-0.005	19.495	0.006	0.006	0.000	0.000	0.000	0.000
236	A	238	ILE	0	0.002	0.010	22.656	0.010	0.010	0.000	0.000	0.000	0.000
237	A	239	GLN	0	-0.009	-0.010	18.511	-0.005	-0.005	0.000	0.000	0.000	0.000
238	A	240	HIS	0	-0.038	-0.018	18.082	0.028	0.028	0.000	0.000	0.000	0.000
239	A	241	HIS	0	0.000	0.027	22.948	0.009	0.009	0.000	0.000	0.000	0.000
240	A	242	GLN	0	0.002	0.006	25.283	0.018	0.018	0.000	0.000	0.000	0.000
241	A	243	LYS	1	0.991	0.994	20.588	0.244	0.244	0.000	0.000	0.000	0.000
242	A	244	PHE	0	-0.017	-0.009	25.576	0.011	0.011	0.000	0.000	0.000	0.000
243	A	245	ILE	0	0.021	0.003	28.172	0.011	0.011	0.000	0.000	0.000	0.000
244	A	246	SER	0	-0.011	-0.008	28.125	0.007	0.007	0.000	0.000	0.000	0.000
245	A	247	SER	0	-0.016	0.001	28.669	0.010	0.010	0.000	0.000	0.000	0.000
246	A	248	LEU	0	-0.017	-0.015	30.463	0.009	0.009	0.000	0.000	0.000	0.000
247	A	249	GLN	0	-0.038	-0.020	33.033	0.001	0.001	0.000	0.000	0.000	0.000
248	A	250	GLU	-1	-0.880	-0.924	30.366	-0.112	-0.112	0.000	0.000	0.000	0.000
249	A	251	ALA	0	-0.029	-0.028	34.818	0.005	0.005	0.000	0.000	0.000	0.000
250	A	252	LYS	1	0.879	0.937	37.730	0.058	0.058	0.000	0.000	0.000	0.000
251	A	253	ALA	0	0.078	0.050	35.528	0.000	0.000	0.000	0.000	0.000	0.000
252	A	254	ASP	-1	-0.934	-0.989	37.076	-0.063	-0.063	0.000	0.000	0.000	0.000
253	A	255	GLU	-1	-0.925	-0.964	39.642	-0.056	-0.056	0.000	0.000	0.000	0.000
254	A	256	LYS	1	0.890	0.950	32.804	0.089	0.089	0.000	0.000	0.000	0.000
255	A	257	VAL	0	0.028	0.020	35.022	-0.005	-0.005	0.000	0.000	0.000	0.000
256	A	258	GLY	0	0.040	0.017	34.796	-0.005	-0.005	0.000	0.000	0.000	0.000
257	A	259	GLU	-1	-0.855	-0.942	29.503	-0.115	-0.115	0.000	0.000	0.000	0.000
258	A	260	LYS	1	0.850	0.933	30.600	0.100	0.100	0.000	0.000	0.000	0.000
259	A	261	LEU	0	-0.034	-0.013	30.045	-0.008	-0.008	0.000	0.000	0.000	0.000
260	A	262	ASN	0	-0.006	0.013	28.779	-0.014	-0.014	0.000	0.000	0.000	0.000
261	A	263	SER	0	-0.017	-0.021	25.937	-0.010	-0.010	0.000	0.000	0.000	0.000
262	A	264	GLY	0	-0.032	-0.004	25.283	-0.015	-0.015	0.000	0.000	0.000	0.000
263	A	265	LEU	0	0.002	-0.011	26.261	-0.009	-0.009	0.000	0.000	0.000	0.000
264	A	266	HIS	0	0.026	0.023	22.919	-0.010	-0.010	0.000	0.000	0.000	0.000
265	A	267	PHE	0	0.018	0.001	21.140	-0.007	-0.007	0.000	0.000	0.000	0.000
266	A	268	LEU	0	0.027	0.030	22.342	-0.006	-0.006	0.000	0.000	0.000	0.000
267	A	269	VAL	0	-0.008	0.010	20.891	0.003	0.003	0.000	0.000	0.000	0.000
268	A	270	LEU	0	-0.045	-0.030	17.671	0.000	0.000	0.000	0.000	0.000	0.000
269	A	271	TYR	0	-0.033	-0.047	21.064	-0.005	-0.005	0.000	0.000	0.000	0.000
270	A	272	ARG	1	0.817	0.927	21.177	0.142	0.142	0.000	0.000	0.000	0.000
271	A	273	TYR	0	-0.089	-0.072	15.152	0.008	0.008	0.000	0.000	0.000	0.000
272	A	274	TYR	0	-0.026	-0.036	20.780	0.003	0.003	0.000	0.000	0.000	0.000
273	A	275	LEU	0	0.019	-0.009	23.880	0.013	0.013	0.000	0.000	0.000	0.000
274	A	276	ARG	1	0.772	0.890	17.420	0.231	0.231	0.000	0.000	0.000	0.000
275	A	277	HIS	0	-0.015	-0.002	21.398	0.022	0.022	0.000	0.000	0.000	0.000
276	A	278	VAL	0	-0.054	0.024	26.607	0.010	0.010	0.000	0.000	0.000	0.000
277	A	279	PRO	0	-0.028	-0.032	29.979	0.003	0.003	0.000	0.000	0.000	0.000
278	A	280	LYS	1	0.965	0.950	28.934	0.075	0.075	0.000	0.000	0.000	0.000
279	A	281	ASN	0	0.081	0.033	28.841	0.003	0.003	0.000	0.000	0.000	0.000
280	A	282	ILE	0	-0.015	-0.001	30.640	0.001	0.001	0.000	0.000	0.000	0.000
281	A	283	ALA	0	-0.014	0.008	34.238	0.002	0.002	0.000	0.000	0.000	0.000
282	A	284	LYS	1	0.983	1.000	29.940	0.083	0.083	0.000	0.000	0.000	0.000
283	A	285	LEU	0	0.043	0.018	33.099	0.002	0.002	0.000	0.000	0.000	0.000
284	A	286	CYS	0	-0.052	-0.019	34.323	0.003	0.003	0.000	0.000	0.000	0.000
285	A	287	SER	0	-0.021	-0.019	35.157	0.002	0.002	0.000	0.000	0.000	0.000
286	A	288	ILE	0	-0.066	-0.028	31.465	0.002	0.002	0.000	0.000	0.000	0.000
287	A	289	GLY	0	0.011	0.002	36.056	0.001	0.001	0.000	0.000	0.000	0.000
288	A	290	MET	0	-0.061	-0.027	39.205	0.002	0.002	0.000	0.000	0.000	0.000
289	A	291	THR	0	-0.036	-0.005	37.157	0.002	0.002	0.000	0.000	0.000	0.000
290	A	292	ASP	-1	-0.824	-0.911	40.539	-0.039	-0.039	0.000	0.000	0.000	0.000
291	A	293	GLU	-1	-0.896	-0.959	42.483	-0.044	-0.044	0.000	0.000	0.000	0.000
292	A	294	ILE	0	-0.073	-0.035	43.411	0.000	0.000	0.000	0.000	0.000	0.000
293	A	295	GLU	-1	-0.986	-0.989	40.841	-0.039	-0.039	0.000	0.000	0.000	0.000
294	A	296	VAL	0	-0.045	-0.019	37.504	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	297	GLY	0	-0.056	-0.017	40.137	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	298	ARG	1	0.995	0.970	42.194	0.038	0.038	0.000	0.000	0.000	0.000
297	A	299	GLU	-1	-0.910	-0.944	38.993	-0.063	-0.063	0.000	0.000	0.000	0.000
298	A	300	LEU	0	0.010	0.001	34.785	-0.004	-0.004	0.000	0.000	0.000	0.000
299	A	301	TYR	0	0.057	0.036	37.743	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	302	PRO	0	0.050	0.013	36.131	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	303	LEU	0	-0.015	0.012	38.013	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	304	PRO	0	-0.007	-0.005	40.965	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	305	VAL	0	0.027	0.018	35.863	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	306	ILE	0	-0.012	-0.009	36.220	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	307	GLU	-1	-0.837	-0.894	38.456	-0.057	-0.057	0.000	0.000	0.000	0.000
306	A	308	GLU	-1	-0.961	-0.971	40.025	-0.070	-0.070	0.000	0.000	0.000	0.000
307	A	309	PHE	0	0.017	0.002	34.112	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	310	ASP	-1	-0.810	-0.921	38.847	-0.068	-0.068	0.000	0.000	0.000	0.000
309	A	311	LYS	1	0.967	0.978	40.487	0.056	0.056	0.000	0.000	0.000	0.000
310	A	312	GLN	0	0.027	0.002	38.889	0.005	0.005	0.000	0.000	0.000	0.000
311	A	313	GLN	0	0.030	0.013	36.991	0.000	0.000	0.000	0.000	0.000	0.000
312	A	314	LYS	1	0.815	0.939	40.261	0.058	0.058	0.000	0.000	0.000	0.000
313	A	315	MET	0	-0.067	-0.035	43.470	0.003	0.003	0.000	0.000	0.000	0.000
314	A	316	THR	0	-0.038	-0.014	40.056	0.000	0.000	0.000	0.000	0.000	0.000
315	A	317	LYS	1	0.847	0.912	35.734	0.091	0.091	0.000	0.000	0.000	0.000
316	A	318	LYS	1	0.953	0.999	41.229	0.056	0.056	0.000	0.000	0.000	0.000
317	A	319	MET	0	-0.025	-0.005	36.391	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	320	SER	0	0.020	0.004	40.549	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	321	VAL	0	0.057	0.000	34.832	-0.004	-0.004	0.000	0.000	0.000	0.000
320	A	322	LEU	0	-0.010	-0.009	35.523	-0.005	-0.005	0.000	0.000	0.000	0.000
321	A	323	GLN	0	0.023	0.011	36.288	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	324	MET	0	-0.004	0.000	33.947	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	325	LEU	0	0.012	0.022	30.476	-0.006	-0.006	0.000	0.000	0.000	0.000
324	A	326	VAL	0	-0.009	0.014	31.625	-0.005	-0.005	0.000	0.000	0.000	0.000
325	A	327	TYR	0	-0.001	0.003	33.886	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	328	PRO	0	0.028	0.017	29.074	0.002	0.002	0.000	0.000	0.000	0.000
327	A	329	TYR	0	-0.028	-0.036	30.832	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	330	PHE	0	-0.032	-0.025	32.050	0.004	0.004	0.000	0.000	0.000	0.000
329	A	331	ARG	1	0.789	0.861	30.662	0.109	0.109	0.000	0.000	0.000	0.000
330	A	332	VAL	0	0.031	0.011	30.688	0.002	0.002	0.000	0.000	0.000	0.000
331	A	333	ARG	1	0.908	0.936	33.179	0.069	0.069	0.000	0.000	0.000	0.000
332	A	334	THR	0	-0.016	0.006	35.616	0.005	0.005	0.000	0.000	0.000	0.000
333	A	335	TYR	0	-0.057	-0.099	30.419	0.001	0.001	0.000	0.000	0.000	0.000
334	A	336	GLN	0	-0.001	-0.009	35.496	0.002	0.002	0.000	0.000	0.000	0.000
335	A	337	ALA	0	0.011	0.015	37.708	0.003	0.003	0.000	0.000	0.000	0.000
336	A	338	TYR	0	0.020	-0.002	37.794	0.003	0.003	0.000	0.000	0.000	0.000
337	A	339	VAL	0	-0.013	0.000	35.936	0.003	0.003	0.000	0.000	0.000	0.000
338	A	340	ASP	-1	-0.906	-0.952	39.164	-0.054	-0.054	0.000	0.000	0.000	0.000
339	A	341	ASP	-1	-0.859	-0.930	42.548	-0.051	-0.051	0.000	0.000	0.000	0.000
340	A	342	PHE	0	-0.008	-0.025	38.166	0.002	0.002	0.000	0.000	0.000	0.000
341	A	343	ILE	0	-0.012	0.002	40.501	0.003	0.003	0.000	0.000	0.000	0.000
342	A	344	LYS	1	0.887	0.954	43.671	0.044	0.044	0.000	0.000	0.000	0.000
343	A	345	ILE	0	-0.018	-0.002	44.845	0.002	0.002	0.000	0.000	0.000	0.000
344	A	346	THR	0	-0.052	-0.013	43.298	0.000	0.000	0.000	0.000	0.000	0.000
345	A	347	LYS	1	0.916	0.957	45.983	0.047	0.047	0.000	0.000	0.000	0.000
346	A	348	LYS	1	1.037	0.995	47.034	0.034	0.034	0.000	0.000	0.000	0.000
347	A	349	ASP	-1	-0.931	-0.961	47.223	-0.033	-0.033	0.000	0.000	0.000	0.000
348	A	350	SER	0	-0.044	-0.008	44.946	0.000	0.000	0.000	0.000	0.000	0.000
349	A	351	GLN	0	0.047	-0.004	40.317	0.002	0.002	0.000	0.000	0.000	0.000
350	A	352	GLU	-1	-0.842	-0.930	39.753	-0.060	-0.060	0.000	0.000	0.000	0.000
351	A	353	VAL	0	-0.029	-0.017	40.179	-0.003	-0.003	0.000	0.000	0.000	0.000
352	A	354	LYS	1	0.917	0.970	40.456	0.040	0.040	0.000	0.000	0.000	0.000
353	A	355	GLU	-1	-0.950	-0.969	35.839	-0.072	-0.072	0.000	0.000	0.000	0.000
354	A	356	LEU	0	0.003	-0.005	36.032	-0.004	-0.004	0.000	0.000	0.000	0.000
355	A	357	GLU	-1	-0.948	-0.971	37.497	-0.049	-0.049	0.000	0.000	0.000	0.000
356	A	358	VAL	0	-0.024	-0.006	33.014	0.000	0.000	0.000	0.000	0.000	0.000
357	A	359	VAL	0	0.031	0.013	32.562	-0.003	-0.003	0.000	0.000	0.000	0.000
358	A	360	HIS	0	-0.055	-0.020	34.023	-0.002	-0.002	0.000	0.000	0.000	0.000
359	A	361	SER	0	-0.010	-0.008	34.816	0.001	0.001	0.000	0.000	0.000	0.000
360	A	362	GLN	0	-0.038	-0.019	29.239	-0.002	-0.002	0.000	0.000	0.000	0.000
361	A	363	LEU	0	-0.005	-0.006	31.117	-0.004	-0.004	0.000	0.000	0.000	0.000
362	A	364	ALA	0	-0.003	-0.002	32.769	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	365	ILE	0	0.012	0.016	29.036	0.001	0.001	0.000	0.000	0.000	0.000
364	A	366	PHE	0	-0.001	-0.011	25.405	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	367	GLN	0	-0.049	-0.017	29.635	-0.005	-0.005	0.000	0.000	0.000	0.000
366	A	368	GLU	-1	-0.921	-0.979	32.551	-0.056	-0.056	0.000	0.000	0.000	0.000
367	A	369	LEU	0	-0.036	-0.014	25.742	0.002	0.002	0.000	0.000	0.000	0.000
368	A	370	ILE	0	0.019	0.029	28.500	0.000	0.000	0.000	0.000	0.000	0.000
369	A	371	ASN	0	0.004	-0.006	29.662	0.000	0.000	0.000	0.000	0.000	0.000
370	A	372	THR	0	-0.057	0.006	28.837	0.004	0.004	0.000	0.000	0.000	0.000
371	A	373	TYR	0	0.007	-0.001	25.930	0.001	0.001	0.000	0.000	0.000	0.000
372	A	374	SER	0	-0.036	-0.008	28.926	-0.003	-0.003	0.000	0.000	0.000	0.000
373	A	375	ASP	-1	-0.895	-0.949	31.448	-0.045	-0.045	0.000	0.000	0.000	0.000
374	A	376	ILE	0	0.076	0.034	35.032	0.000	0.000	0.000	0.000	0.000	0.000
375	A	377	ASN	0	0.043	0.015	36.784	-0.002	-0.002	0.000	0.000	0.000	0.000
376	A	378	LYS	1	0.839	0.939	34.922	0.056	0.056	0.000	0.000	0.000	0.000
377	A	379	ILE	0	0.027	0.007	32.873	0.001	0.001	0.000	0.000	0.000	0.000
378	A	380	GLU	-1	-0.830	-0.905	37.076	-0.057	-0.057	0.000	0.000	0.000	0.000
379	A	381	ARG	1	0.894	0.960	39.965	0.044	0.044	0.000	0.000	0.000	0.000
380	A	382	ILE	0	-0.010	0.002	37.033	0.001	0.001	0.000	0.000	0.000	0.000
381	A	383	SER	0	0.051	0.011	38.592	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	384	ASP	-1	-0.808	-0.901	40.345	-0.051	-0.051	0.000	0.000	0.000	0.000
383	A	385	ALA	0	-0.072	-0.031	43.299	0.002	0.002	0.000	0.000	0.000	0.000
384	A	386	LEU	0	-0.018	-0.020	38.688	0.001	0.001	0.000	0.000	0.000	0.000
385	A	387	LYS	1	0.935	0.979	41.957	0.062	0.062	0.000	0.000	0.000	0.000
386	A	388	LEU	0	-0.018	0.005	45.159	0.001	0.001	0.000	0.000	0.000	0.000
387	A	389	LEU	0	-0.038	-0.031	46.006	0.002	0.002	0.000	0.000	0.000	0.000
388	A	390	PHE	0	0.061	0.049	43.613	0.000	0.000	0.000	0.000	0.000	0.000
389	A	391	PRO	0	-0.023	-0.015	46.742	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	392	PHE	0	-0.056	-0.021	48.312	0.001	0.001	0.000	0.000	0.000	0.000
391	A	393	SER	0	0.020	0.014	46.643	-0.003	-0.003	0.000	0.000	0.000	0.000
392	A	394	PHE	0	0.077	0.025	38.367	0.001	0.001	0.000	0.000	0.000	0.000
393	A	395	THR	0	-0.020	-0.049	43.724	0.001	0.001	0.000	0.000	0.000	0.000
394	A	396	SER	0	-0.035	-0.017	45.538	0.003	0.003	0.000	0.000	0.000	0.000
395	A	397	ILE	0	-0.013	-0.004	42.375	0.001	0.001	0.000	0.000	0.000	0.000
396	A	398	MET	0	-0.015	0.025	41.031	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	399	PRO	0	0.082	0.020	41.832	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	400	LEU	0	-0.062	-0.030	43.805	0.001	0.001	0.000	0.000	0.000	0.000
399	A	401	PHE	0	-0.057	-0.043	39.382	0.000	0.000	0.000	0.000	0.000	0.000
400	A	402	GLU	-1	-0.812	-0.903	38.410	-0.052	-0.052	0.000	0.000	0.000	0.000
401	A	403	GLY	0	-0.013	-0.013	37.992	0.000	0.000	0.000	0.000	0.000	0.000
402	A	404	LYS	1	0.864	0.937	38.600	0.037	0.037	0.000	0.000	0.000	0.000
403	A	405	ASN	0	0.056	0.008	39.496	0.005	0.005	0.000	0.000	0.000	0.000
404	A	406	GLY	0	0.020	0.010	42.077	-0.002	-0.002	0.000	0.000	0.000	0.000
405	A	407	ILE	0	0.008	0.015	44.810	0.002	0.002	0.000	0.000	0.000	0.000
406	A	408	CYS	0	-0.056	-0.038	48.401	0.000	0.000	0.000	0.000	0.000	0.000
407	A	409	GLY	0	-0.005	-0.002	50.710	0.002	0.002	0.000	0.000	0.000	0.000
408	A	410	ILE	0	-0.018	0.003	52.068	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	411	ALA	0	0.045	0.015	55.934	0.001	0.001	0.000	0.000	0.000	0.000
410	A	412	SER	0	0.006	0.038	59.618	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	413	LEU	0	-0.072	-0.044	61.127	0.001	0.001	0.000	0.000	0.000	0.000
412	A	414	ASP	-1	-0.820	-0.918	63.948	-0.021	-0.021	0.000	0.000	0.000	0.000
413	A	415	ARG	1	0.832	0.910	66.982	0.020	0.020	0.000	0.000	0.000	0.000
414	A	416	PHE	0	0.023	0.015	60.979	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	417	ASP	-1	-0.810	-0.907	65.604	-0.019	-0.019	0.000	0.000	0.000	0.000
416	A	418	LYS	1	0.911	0.962	61.457	0.024	0.024	0.000	0.000	0.000	0.000
417	A	419	THR	0	0.012	0.030	65.719	0.000	0.000	0.000	0.000	0.000	0.000
418	A	420	ASP	-1	-0.893	-0.953	66.247	-0.018	-0.018	0.000	0.000	0.000	0.000
419	A	421	ILE	0	-0.040	-0.027	62.277	0.000	0.000	0.000	0.000	0.000	0.000
420	A	422	ASN	0	-0.014	-0.023	65.948	0.000	0.000	0.000	0.000	0.000	0.000
421	A	423	GLN	0	-0.045	0.004	68.212	0.001	0.001	0.000	0.000	0.000	0.000
422	A	424	LEU	0	0.020	-0.010	70.079	0.000	0.000	0.000	0.000	0.000	0.000
423	A	425	SER	0	0.027	0.031	72.468	0.000	0.000	0.000	0.000	0.000	0.000
424	A	426	MET	0	-0.042	-0.004	68.437	0.000	0.000	0.000	0.000	0.000	0.000
425	A	427	SER	0	-0.033	-0.018	71.650	0.001	0.001	0.000	0.000	0.000	0.000
426	A	428	LEU	0	0.032	-0.006	73.568	0.000	0.000	0.000	0.000	0.000	0.000
427	A	429	ASN	0	-0.053	-0.030	75.007	0.000	0.000	0.000	0.000	0.000	0.000
428	A	430	SER	0	0.052	0.041	69.890	0.000	0.000	0.000	0.000	0.000	0.000
429	A	431	ARG	1	0.857	0.914	69.521	0.019	0.019	0.000	0.000	0.000	0.000
430	A	432	LYS	1	0.921	0.963	66.028	0.023	0.023	0.000	0.000	0.000	0.000
431	A	433	LYS	1	0.974	0.996	65.303	0.023	0.023	0.000	0.000	0.000	0.000
432	A	434	LEU	0	-0.015	0.003	61.146	-0.001	-0.001	0.000	0.000	0.000	0.000
433	A	435	THR	0	-0.007	0.010	56.823	0.000	0.000	0.000	0.000	0.000	0.000
434	A	436	LEU	0	-0.020	-0.003	57.026	-0.001	-0.001	0.000	0.000	0.000	0.000
435	A	437	ILE	0	-0.003	-0.021	51.125	0.000	0.000	0.000	0.000	0.000	0.000
436	A	438	ILE	0	0.027	0.013	52.177	0.000	0.000	0.000	0.000	0.000	0.000
437	A	439	LEU	0	-0.016	-0.011	47.096	-0.001	-0.001	0.000	0.000	0.000	0.000
438	A	440	TYR	0	-0.016	-0.015	43.430	0.001	0.001	0.000	0.000	0.000	0.000
439	A	441	ARG	1	0.923	0.966	41.818	0.045	0.045	0.000	0.000	0.000	0.000
440	A	442	GLY	0	0.013	0.010	46.554	0.000	0.000	0.000	0.000	0.000	0.000
441	A	443	VAL	0	-0.027	0.003	49.879	0.000	0.000	0.000	0.000	0.000	0.000
442	A	444	VAL	0	0.019	0.018	50.860	0.000	0.000	0.000	0.000	0.000	0.000
443	A	445	VAL	0	-0.023	-0.011	54.017	0.001	0.001	0.000	0.000	0.000	0.000
444	A	446	THR	0	0.002	-0.005	55.100	-0.001	-0.001	0.000	0.000	0.000	0.000
445	A	447	ASP	-1	-0.842	-0.935	57.398	-0.030	-0.030	0.000	0.000	0.000	0.000
446	A	448	VAL	0	-0.052	-0.025	54.483	0.000	0.000	0.000	0.000	0.000	0.000
447	A	449	PRO	0	-0.025	-0.007	57.098	0.000	0.000	0.000	0.000	0.000	0.000
448	A	450	VAL	0	0.040	0.010	52.417	-0.001	-0.001	0.000	0.000	0.000	0.000
449	A	451	ILE	0	0.012	0.012	53.620	-0.001	-0.001	0.000	0.000	0.000	0.000
450	A	452	ARG	1	0.961	0.992	55.991	0.037	0.037	0.000	0.000	0.000	0.000
451	A	453	LYS	1	0.848	0.892	58.845	0.029	0.029	0.000	0.000	0.000	0.000
452	A	454	LYS	1	0.874	0.912	61.191	0.027	0.027	0.000	0.000	0.000	0.000
453	A	455	GLY	0	-0.032	-0.015	61.881	0.000	0.000	0.000	0.000	0.000	0.000
454	A	456	ASN	0	0.016	0.013	58.452	0.000	0.000	0.000	0.000	0.000	0.000
455	A	457	VAL	0	0.040	0.031	52.817	0.001	0.001	0.000	0.000	0.000	0.000
456	A	458	SER	0	-0.004	0.002	53.579	0.000	0.000	0.000	0.000	0.000	0.000
457	A	459	ASN	0	0.014	0.007	52.513	-0.002	-0.002	0.000	0.000	0.000	0.000
458	A	460	SER	0	-0.074	-0.032	52.052	0.000	0.000	0.000	0.000	0.000	0.000
459	A	461	ILE	0	0.013	0.008	46.478	-0.001	-0.001	0.000	0.000	0.000	0.000
460	A	462	ASP	-1	-0.888	-0.952	47.973	-0.045	-0.045	0.000	0.000	0.000	0.000
461	A	463	LYS	1	0.911	0.977	50.361	0.040	0.040	0.000	0.000	0.000	0.000
462	A	464	SER	0	0.038	0.014	50.984	-0.001	-0.001	0.000	0.000	0.000	0.000
463	A	465	PHE	0	-0.004	-0.012	48.770	0.001	0.001	0.000	0.000	0.000	0.000
464	A	466	TYR	0	-0.023	0.001	54.177	0.001	0.001	0.000	0.000	0.000	0.000
465	A	467	SER	0	-0.026	-0.029	56.826	0.002	0.002	0.000	0.000	0.000	0.000
466	A	468	PHE	0	0.006	-0.007	48.063	-0.001	-0.001	0.000	0.000	0.000	0.000
467	A	469	THR	0	0.005	0.016	53.365	0.001	0.001	0.000	0.000	0.000	0.000
468	A	470	LEU	0	0.071	0.038	47.093	-0.001	-0.001	0.000	0.000	0.000	0.000
469	A	471	ILE	0	-0.003	-0.014	47.980	0.002	0.002	0.000	0.000	0.000	0.000
470	A	472	GLY	0	-0.041	-0.025	49.420	0.001	0.001	0.000	0.000	0.000	0.000
471	A	473	ASP	-1	-0.889	-0.924	50.390	-0.027	-0.027	0.000	0.000	0.000	0.000
472	A	474	ILE	0	-0.077	-0.043	53.488	0.001	0.001	0.000	0.000	0.000	0.000
473	A	475	ARG	1	0.877	0.954	55.613	0.017	0.017	0.000	0.000	0.000	0.000
474	A	476	ASP	-1	-0.920	-0.968	58.003	-0.017	-0.017	0.000	0.000	0.000	0.000
475	A	477	PHE	0	0.012	-0.013	58.664	-0.001	-0.001	0.000	0.000	0.000	0.000
476	A	478	GLY	0	0.015	0.013	61.182	0.001	0.001	0.000	0.000	0.000	0.000
477	A	479	THR	0	-0.046	-0.049	63.742	-0.001	-0.001	0.000	0.000	0.000	0.000
478	A	480	GLU	-1	-0.930	-0.956	66.248	-0.015	-0.015	0.000	0.000	0.000	0.000
479	A	481	ASP	-1	-0.930	-0.990	67.821	-0.017	-0.017	0.000	0.000	0.000	0.000
480	A	482	SER	0	-0.023	0.001	69.439	0.000	0.000	0.000	0.000	0.000	0.000
481	A	483	THR	0	0.023	0.011	70.546	0.000	0.000	0.000	0.000	0.000	0.000
482	A	484	GLU	-1	-0.874	-0.941	66.915	-0.019	-0.019	0.000	0.000	0.000	0.000
483	A	485	THR	0	-0.018	-0.011	66.566	-0.001	-0.001	0.000	0.000	0.000	0.000
484	A	486	ILE	0	-0.004	-0.008	60.658	0.000	0.000	0.000	0.000	0.000	0.000
485	A	487	TYR	0	0.008	0.030	63.309	0.000	0.000	0.000	0.000	0.000	0.000
486	A	488	ILE	0	-0.007	-0.002	57.335	0.000	0.000	0.000	0.000	0.000	0.000
487	A	489	ASP	-1	-0.729	-0.850	60.863	-0.018	-0.018	0.000	0.000	0.000	0.000
488	A	490	VAL	0	0.015	-0.003	56.636	0.000	0.000	0.000	0.000	0.000	0.000
489	A	491	PRO	0	-0.001	-0.016	57.655	0.000	0.000	0.000	0.000	0.000	0.000
490	A	492	GLU	-1	-0.827	-0.909	54.344	-0.022	-0.022	0.000	0.000	0.000	0.000
491	A	493	ILE	0	-0.006	0.001	57.245	0.000	0.000	0.000	0.000	0.000	0.000
492	A	494	LYS	1	0.871	0.926	59.884	0.018	0.018	0.000	0.000	0.000	0.000
493	A	495	LYS	1	0.917	0.967	61.708	0.021	0.021	0.000	0.000	0.000	0.000
494	A	496	ARG	1	0.838	0.928	62.285	0.017	0.017	0.000	0.000	0.000	0.000
495	A	497	ILE	0	-0.071	-0.031	58.942	0.000	0.000	0.000	0.000	0.000	0.000
496	A	498	TRP	0	-0.024	-0.024	62.918	0.000	0.000	0.000	0.000	0.000	0.000
497	A	499	PHE	0	0.001	-0.027	58.635	-0.001	-0.001	0.000	0.000	0.000	0.000
498	A	500	GLY	0	0.026	0.009	63.771	0.001	0.001	0.000	0.000	0.000	0.000
499	A	501	CYS	0	-0.030	-0.009	63.236	-0.001	-0.001	0.000	0.000	0.000	0.000
500	A	502	GLU	-1	-0.885	-0.937	65.200	-0.024	-0.024	0.000	0.000	0.000	0.000
501	A	503	SER	0	-0.017	0.005	63.611	0.001	0.001	0.000	0.000	0.000	0.000
502	A	504	THR	0	0.075	0.027	64.916	0.000	0.000	0.000	0.000	0.000	0.000
503	A	505	GLU	-1	-0.884	-0.945	61.830	-0.024	-0.024	0.000	0.000	0.000	0.000
504	A	506	GLU	-1	-0.796	-0.899	59.735	-0.027	-0.027	0.000	0.000	0.000	0.000
505	A	507	PHE	0	0.023	0.028	60.320	-0.001	-0.001	0.000	0.000	0.000	0.000
506	A	508	LYS	1	0.996	0.987	61.628	0.018	0.018	0.000	0.000	0.000	0.000
507	A	509	SER	0	-0.058	-0.022	56.763	0.000	0.000	0.000	0.000	0.000	0.000
508	A	510	CYS	0	-0.031	-0.015	56.966	-0.001	-0.001	0.000	0.000	0.000	0.000
509	A	511	VAL	0	0.061	0.039	57.589	0.000	0.000	0.000	0.000	0.000	0.000
510	A	512	GLU	-1	-0.863	-0.935	55.584	-0.021	-0.021	0.000	0.000	0.000	0.000
511	A	513	ALA	0	-0.023	-0.010	53.447	0.000	0.000	0.000	0.000	0.000	0.000
512	A	514	LEU	0	0.038	0.012	53.550	-0.001	-0.001	0.000	0.000	0.000	0.000
513	A	515	ARG	1	0.894	0.955	55.135	0.019	0.019	0.000	0.000	0.000	0.000
514	A	516	THR	0	-0.150	-0.066	51.609	0.000	0.000	0.000	0.000	0.000	0.000
515	A	517	ILE	0	-0.041	-0.021	49.177	0.000	0.000	0.000	0.000	0.000	0.000
516	A	518	LEU	0	0.001	0.017	50.811	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:ALA)