FMO DATABASE

FMODB ID: VQ9N1

Calculation Name: 5MLK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5MLK

Chain ID: A

ChEMBL ID:

UniProt ID: P96890

Base Structure: X-ray

Registration Date: 2023-09-23

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	456
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8216632.429417
FMO2-HF: Nuclear repulsion	8047128.073192
FMO2-HF: Total energy	-169504.356225
FMO2-MP2: Total energy	-170008.932831

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:10:ALA)

Summations of interaction energy for fragment #1(A:10: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.
-5.758	-2.71	0.438	-1.665	-1.821	0.003

Interaction energy analysis for fragmet #1(A:10:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.020 / 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	12	ILE	0	-0.001	-0.001	3.875	-1.097	1.437	-0.017	-1.435	-1.082	0.004
4	A	13	SER	0	-0.071	-0.039	6.478	0.122	0.122	0.000	0.000	0.000	0.000
5	A	14	LYS	1	0.809	0.910	8.790	0.307	0.307	0.000	0.000	0.000	0.000
6	A	15	VAL	0	0.000	0.003	9.861	-0.055	-0.055	0.000	0.000	0.000	0.000
7	A	16	LEU	0	0.000	0.010	11.952	0.073	0.073	0.000	0.000	0.000	0.000
8	A	17	VAL	0	-0.009	-0.009	14.273	-0.051	-0.051	0.000	0.000	0.000	0.000
9	A	18	ALA	0	0.006	0.013	16.707	0.041	0.041	0.000	0.000	0.000	0.000
10	A	19	ASN	0	-0.086	-0.067	18.362	0.027	0.027	0.000	0.000	0.000	0.000
11	A	20	ARG	1	0.876	0.901	21.696	0.125	0.125	0.000	0.000	0.000	0.000
12	A	21	GLY	0	0.015	0.007	24.935	-0.008	-0.008	0.000	0.000	0.000	0.000
13	A	22	GLU	-1	-0.744	-0.855	25.823	-0.218	-0.218	0.000	0.000	0.000	0.000
14	A	23	ILE	0	0.008	0.026	21.116	-0.017	-0.017	0.000	0.000	0.000	0.000
15	A	24	ALA	0	0.040	0.019	21.163	-0.029	-0.029	0.000	0.000	0.000	0.000
16	A	25	VAL	0	0.010	0.003	21.486	-0.018	-0.018	0.000	0.000	0.000	0.000
17	A	26	ARG	1	0.756	0.849	21.174	0.319	0.319	0.000	0.000	0.000	0.000
18	A	27	VAL	0	-0.008	-0.012	16.614	-0.025	-0.025	0.000	0.000	0.000	0.000
19	A	28	ILE	0	-0.009	-0.001	18.131	-0.039	-0.039	0.000	0.000	0.000	0.000
20	A	29	ARG	1	0.823	0.918	19.643	0.197	0.197	0.000	0.000	0.000	0.000
21	A	30	ALA	0	0.097	0.055	18.041	-0.010	-0.010	0.000	0.000	0.000	0.000
22	A	31	ALA	0	-0.035	-0.017	15.369	-0.052	-0.052	0.000	0.000	0.000	0.000
23	A	32	ARG	1	0.892	0.933	16.357	0.206	0.206	0.000	0.000	0.000	0.000
24	A	33	ASP	-1	-0.927	-0.968	18.976	-0.305	-0.305	0.000	0.000	0.000	0.000
25	A	34	ALA	0	-0.068	-0.035	14.529	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	35	GLY	0	-0.045	-0.017	15.319	-0.042	-0.042	0.000	0.000	0.000	0.000
27	A	36	LEU	0	-0.074	-0.036	10.635	-0.014	-0.014	0.000	0.000	0.000	0.000
28	A	37	PRO	0	-0.039	-0.018	13.274	0.036	0.036	0.000	0.000	0.000	0.000
29	A	38	SER	0	0.016	-0.022	13.886	-0.045	-0.045	0.000	0.000	0.000	0.000
30	A	39	VAL	0	0.009	-0.004	14.930	0.041	0.041	0.000	0.000	0.000	0.000
31	A	40	ALA	0	0.018	0.018	17.415	-0.019	-0.019	0.000	0.000	0.000	0.000
32	A	41	VAL	0	0.001	-0.007	18.975	0.018	0.018	0.000	0.000	0.000	0.000
33	A	42	TYR	0	0.027	0.015	21.770	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	43	ALA	0	0.047	0.033	25.452	0.010	0.010	0.000	0.000	0.000	0.000
35	A	44	GLU	-1	-0.842	-0.917	28.208	-0.049	-0.049	0.000	0.000	0.000	0.000
36	A	45	PRO	0	-0.059	-0.032	31.469	0.000	0.000	0.000	0.000	0.000	0.000
37	A	46	ASP	-1	-0.752	-0.796	28.321	-0.113	-0.113	0.000	0.000	0.000	0.000
38	A	47	ALA	0	-0.001	0.003	29.006	-0.009	-0.009	0.000	0.000	0.000	0.000
39	A	48	GLU	-1	-0.916	-0.947	29.876	-0.073	-0.073	0.000	0.000	0.000	0.000
40	A	49	SER	0	-0.047	-0.033	28.236	0.000	0.000	0.000	0.000	0.000	0.000
41	A	50	PRO	0	-0.012	-0.009	28.650	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	51	HIS	0	0.020	-0.006	22.853	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	52	VAL	0	-0.040	-0.019	23.952	-0.012	-0.012	0.000	0.000	0.000	0.000
44	A	53	ARG	1	0.760	0.850	25.409	0.108	0.108	0.000	0.000	0.000	0.000
45	A	54	LEU	0	-0.053	-0.006	24.009	0.003	0.003	0.000	0.000	0.000	0.000
46	A	55	ALA	0	0.000	0.005	20.014	-0.015	-0.015	0.000	0.000	0.000	0.000
47	A	56	ASP	-1	-0.820	-0.866	18.570	-0.249	-0.249	0.000	0.000	0.000	0.000
48	A	57	GLU	-1	-0.837	-0.906	17.386	-0.125	-0.125	0.000	0.000	0.000	0.000
49	A	58	ALA	0	0.011	-0.004	20.497	-0.019	-0.019	0.000	0.000	0.000	0.000
50	A	59	PHE	0	-0.032	-0.015	18.983	0.021	0.021	0.000	0.000	0.000	0.000
51	A	60	ALA	0	-0.012	0.000	22.515	-0.008	-0.008	0.000	0.000	0.000	0.000
52	A	61	LEU	0	-0.011	-0.003	21.175	0.006	0.006	0.000	0.000	0.000	0.000
53	A	62	GLY	0	0.004	0.008	24.924	0.011	0.011	0.000	0.000	0.000	0.000
54	A	63	GLY	0	-0.001	-0.013	28.328	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	64	GLN	0	-0.056	-0.061	31.049	-0.009	-0.009	0.000	0.000	0.000	0.000
56	A	65	THR	0	-0.031	-0.055	31.945	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	66	SER	0	0.036	0.018	28.127	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	67	ALA	0	-0.019	-0.007	27.219	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	68	GLU	-1	-0.809	-0.851	28.154	-0.047	-0.047	0.000	0.000	0.000	0.000
60	A	69	SER	0	0.019	-0.006	25.601	0.000	0.000	0.000	0.000	0.000	0.000
61	A	70	TYR	0	-0.033	-0.057	22.600	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	71	LEU	0	-0.023	-0.009	22.238	-0.013	-0.013	0.000	0.000	0.000	0.000
63	A	72	ASP	-1	-0.844	-0.915	23.380	-0.036	-0.036	0.000	0.000	0.000	0.000
64	A	73	PHE	0	0.027	-0.010	19.355	-0.011	-0.011	0.000	0.000	0.000	0.000
65	A	74	ALA	0	-0.008	0.010	18.689	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	75	LYS	1	0.821	0.894	19.596	0.052	0.052	0.000	0.000	0.000	0.000
67	A	76	ILE	0	0.004	0.009	16.070	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	77	LEU	0	0.019	0.010	13.548	-0.018	-0.018	0.000	0.000	0.000	0.000
69	A	78	ASP	-1	-0.831	-0.909	15.586	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	79	ALA	0	0.001	0.002	18.049	0.007	0.007	0.000	0.000	0.000	0.000
71	A	80	ALA	0	0.012	0.019	12.334	-0.009	-0.009	0.000	0.000	0.000	0.000
72	A	81	ALA	0	-0.012	-0.008	13.642	0.007	0.007	0.000	0.000	0.000	0.000
73	A	82	LYS	1	0.761	0.865	14.899	0.040	0.040	0.000	0.000	0.000	0.000
74	A	83	SER	0	-0.003	-0.004	15.127	-0.007	-0.007	0.000	0.000	0.000	0.000
75	A	84	GLY	0	-0.032	-0.016	12.683	-0.010	-0.010	0.000	0.000	0.000	0.000
76	A	85	ALA	0	-0.047	-0.021	11.091	-0.030	-0.030	0.000	0.000	0.000	0.000
77	A	86	ASN	0	0.037	0.010	4.526	0.010	0.040	-0.001	-0.002	-0.027	0.000
78	A	87	ALA	0	0.011	0.014	6.078	-0.169	-0.169	0.000	0.000	0.000	0.000
79	A	88	ILE	0	0.008	0.006	8.193	0.153	0.153	0.000	0.000	0.000	0.000
80	A	89	HIS	0	0.021	0.015	11.552	-0.049	-0.049	0.000	0.000	0.000	0.000
81	A	90	PRO	0	0.014	0.012	14.006	0.060	0.060	0.000	0.000	0.000	0.000
82	A	91	GLY	0	0.012	0.014	16.909	0.046	0.046	0.000	0.000	0.000	0.000
83	A	92	TYR	0	-0.039	-0.061	19.312	-0.011	-0.011	0.000	0.000	0.000	0.000
84	A	93	GLY	0	0.015	0.010	22.010	0.016	0.016	0.000	0.000	0.000	0.000
85	A	94	PHE	0	-0.018	-0.034	22.141	-0.011	-0.011	0.000	0.000	0.000	0.000
86	A	95	LEU	0	0.026	0.021	18.873	0.014	0.014	0.000	0.000	0.000	0.000
87	A	96	ALA	0	-0.027	-0.005	17.841	-0.013	-0.013	0.000	0.000	0.000	0.000
88	A	97	GLU	-1	-0.762	-0.877	18.207	-0.248	-0.248	0.000	0.000	0.000	0.000
89	A	98	ASN	0	-0.020	-0.006	19.360	0.027	0.027	0.000	0.000	0.000	0.000
90	A	99	ALA	0	0.058	0.022	17.361	-0.013	-0.013	0.000	0.000	0.000	0.000
91	A	100	ASP	-1	-0.814	-0.897	16.726	-0.054	-0.054	0.000	0.000	0.000	0.000
92	A	101	PHE	0	-0.023	-0.007	15.529	0.018	0.018	0.000	0.000	0.000	0.000
93	A	102	ALA	0	0.029	0.008	13.466	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	103	GLN	0	-0.113	-0.074	12.199	-0.056	-0.056	0.000	0.000	0.000	0.000
95	A	104	ALA	0	0.035	0.017	12.761	0.031	0.031	0.000	0.000	0.000	0.000
96	A	105	VAL	0	-0.047	-0.018	9.503	0.033	0.033	0.000	0.000	0.000	0.000
97	A	106	ILE	0	-0.005	-0.001	7.844	0.011	0.011	0.000	0.000	0.000	0.000
98	A	107	ASP	-1	-0.876	-0.927	9.067	0.274	0.274	0.000	0.000	0.000	0.000
99	A	108	ALA	0	-0.078	-0.033	11.495	0.083	0.083	0.000	0.000	0.000	0.000
100	A	109	GLY	0	-0.042	-0.015	7.272	0.050	0.050	0.000	0.000	0.000	0.000
101	A	110	LEU	0	-0.064	-0.021	5.875	0.050	0.050	0.000	0.000	0.000	0.000
102	A	111	ILE	0	-0.007	-0.022	2.562	-0.629	-0.145	0.456	-0.228	-0.712	-0.001
103	A	112	TRP	0	0.027	0.008	5.824	0.115	0.115	0.000	0.000	0.000	0.000
104	A	113	ILE	0	-0.055	-0.025	8.707	-0.185	-0.185	0.000	0.000	0.000	0.000
105	A	114	GLY	0	-0.025	-0.024	10.420	0.133	0.133	0.000	0.000	0.000	0.000
106	A	115	PRO	0	-0.017	0.012	11.257	-0.097	-0.097	0.000	0.000	0.000	0.000
107	A	116	SER	0	0.039	0.005	12.269	0.039	0.039	0.000	0.000	0.000	0.000
108	A	117	PRO	0	0.058	0.017	12.147	0.023	0.023	0.000	0.000	0.000	0.000
109	A	118	GLN	0	-0.045	-0.024	15.328	0.025	0.025	0.000	0.000	0.000	0.000
110	A	119	SER	0	0.048	0.027	16.627	0.000	0.000	0.000	0.000	0.000	0.000
111	A	120	ILE	0	-0.054	-0.010	15.288	0.006	0.006	0.000	0.000	0.000	0.000
112	A	121	ARG	1	0.797	0.881	17.754	0.072	0.072	0.000	0.000	0.000	0.000
113	A	122	ASP	-1	-0.855	-0.924	21.443	-0.086	-0.086	0.000	0.000	0.000	0.000
114	A	123	LEU	0	-0.032	-0.022	20.470	0.005	0.005	0.000	0.000	0.000	0.000
115	A	124	GLY	0	0.015	0.023	23.403	0.002	0.002	0.000	0.000	0.000	0.000
116	A	125	ASP	-1	-0.794	-0.867	25.013	-0.057	-0.057	0.000	0.000	0.000	0.000
117	A	126	LYS	1	0.811	0.905	27.777	0.107	0.107	0.000	0.000	0.000	0.000
118	A	127	VAL	0	-0.002	0.008	30.671	0.000	0.000	0.000	0.000	0.000	0.000
119	A	128	THR	0	-0.027	-0.031	25.799	0.003	0.003	0.000	0.000	0.000	0.000
120	A	129	ALA	0	0.042	0.026	26.896	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	130	ARG	1	0.866	0.927	27.833	0.063	0.063	0.000	0.000	0.000	0.000
122	A	131	HIS	0	-0.035	-0.028	29.976	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	132	ILE	0	-0.045	-0.011	23.808	0.003	0.003	0.000	0.000	0.000	0.000
124	A	133	ALA	0	0.008	0.000	27.741	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	134	ALA	0	0.000	-0.002	29.983	0.001	0.001	0.000	0.000	0.000	0.000
126	A	135	ARG	1	0.836	0.917	25.263	0.082	0.082	0.000	0.000	0.000	0.000
127	A	136	ALA	0	0.017	0.018	27.414	0.001	0.001	0.000	0.000	0.000	0.000
128	A	137	GLN	0	-0.070	-0.038	29.234	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	138	ALA	0	-0.002	0.018	30.804	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	139	PRO	0	-0.027	0.001	32.719	0.007	0.007	0.000	0.000	0.000	0.000
131	A	140	LEU	0	0.018	0.001	33.754	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	141	VAL	0	-0.002	0.006	37.298	0.004	0.004	0.000	0.000	0.000	0.000
133	A	142	PRO	0	-0.007	-0.005	39.862	0.000	0.000	0.000	0.000	0.000	0.000
134	A	143	GLY	0	0.065	0.012	40.381	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	144	THR	0	-0.025	0.003	39.935	0.000	0.000	0.000	0.000	0.000	0.000
136	A	145	PRO	0	-0.017	0.007	36.919	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	146	ASP	-1	-0.804	-0.898	35.231	-0.044	-0.044	0.000	0.000	0.000	0.000
138	A	147	PRO	0	-0.045	-0.043	35.922	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	148	VAL	0	-0.009	0.016	38.841	0.003	0.003	0.000	0.000	0.000	0.000
140	A	149	LYS	1	0.807	0.862	42.683	0.020	0.020	0.000	0.000	0.000	0.000
141	A	150	GLY	0	0.026	0.011	44.575	0.002	0.002	0.000	0.000	0.000	0.000
142	A	151	ALA	0	0.035	0.014	47.446	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	152	ASP	-1	-0.886	-0.940	49.366	-0.022	-0.022	0.000	0.000	0.000	0.000
144	A	153	GLU	-1	-0.796	-0.874	45.219	-0.025	-0.025	0.000	0.000	0.000	0.000
145	A	154	VAL	0	-0.020	-0.010	45.522	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	155	VAL	0	-0.009	-0.002	47.752	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	156	ALA	0	0.016	0.004	49.792	0.000	0.000	0.000	0.000	0.000	0.000
148	A	157	PHE	0	-0.018	-0.005	44.206	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	158	ALA	0	0.006	-0.007	48.250	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	159	GLU	-1	-0.955	-0.978	50.448	-0.028	-0.028	0.000	0.000	0.000	0.000
151	A	160	GLU	-1	-0.965	-0.944	48.722	-0.030	-0.030	0.000	0.000	0.000	0.000
152	A	161	TYR	0	-0.125	-0.092	46.313	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	162	GLY	0	-0.036	-0.001	49.154	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	163	LEU	0	-0.026	-0.004	49.824	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	164	PRO	0	-0.035	-0.022	47.954	0.000	0.000	0.000	0.000	0.000	0.000
156	A	165	ILE	0	0.005	0.003	45.899	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	166	ALA	0	-0.030	-0.022	41.794	0.000	0.000	0.000	0.000	0.000	0.000
158	A	167	ILE	0	0.011	0.015	42.207	0.001	0.001	0.000	0.000	0.000	0.000
159	A	168	LYS	1	0.823	0.890	36.004	0.076	0.076	0.000	0.000	0.000	0.000
160	A	169	ALA	0	0.067	0.023	35.738	0.002	0.002	0.000	0.000	0.000	0.000
161	A	170	ALA	0	-0.047	-0.025	34.741	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	171	HIS	1	0.754	0.845	31.074	0.047	0.047	0.000	0.000	0.000	0.000
163	A	172	GLY	0	0.065	0.035	31.151	0.000	0.000	0.000	0.000	0.000	0.000
164	A	173	GLY	0	0.018	0.010	31.270	-0.007	-0.007	0.000	0.000	0.000	0.000
165	A	174	GLY	0	0.030	0.009	32.855	0.003	0.003	0.000	0.000	0.000	0.000
166	A	175	GLY	0	-0.015	-0.008	33.875	0.003	0.003	0.000	0.000	0.000	0.000
167	A	176	LYS	1	0.851	0.924	33.157	0.074	0.074	0.000	0.000	0.000	0.000
168	A	177	GLY	0	0.048	0.030	37.313	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	178	MET	0	-0.053	-0.007	38.796	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	179	LYS	1	0.822	0.890	40.749	0.050	0.050	0.000	0.000	0.000	0.000
171	A	180	VAL	0	-0.009	-0.008	43.859	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	181	ALA	0	-0.007	0.011	46.291	0.002	0.002	0.000	0.000	0.000	0.000
173	A	182	ARG	1	0.773	0.816	48.946	0.046	0.046	0.000	0.000	0.000	0.000
174	A	183	THR	0	-0.030	-0.028	52.521	0.001	0.001	0.000	0.000	0.000	0.000
175	A	184	ILE	0	0.071	0.019	53.488	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	185	ASP	-1	-0.914	-0.958	54.671	-0.026	-0.026	0.000	0.000	0.000	0.000
177	A	186	GLU	-1	-0.799	-0.870	52.294	-0.036	-0.036	0.000	0.000	0.000	0.000
178	A	187	ILE	0	-0.016	0.001	49.312	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	188	PRO	0	-0.008	-0.015	50.001	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	189	GLU	-1	-0.907	-0.944	50.476	-0.029	-0.029	0.000	0.000	0.000	0.000
181	A	190	LEU	0	0.008	0.014	47.918	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	191	TYR	0	-0.003	-0.008	43.692	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	192	GLU	-1	-0.819	-0.875	45.566	-0.028	-0.028	0.000	0.000	0.000	0.000
184	A	193	SER	0	-0.003	-0.026	46.420	0.000	0.000	0.000	0.000	0.000	0.000
185	A	194	ALA	0	-0.031	-0.005	42.175	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	195	VAL	0	0.042	0.023	41.573	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	196	ARG	1	0.811	0.885	41.821	0.031	0.031	0.000	0.000	0.000	0.000
188	A	197	GLU	-1	-0.860	-0.915	41.124	-0.048	-0.048	0.000	0.000	0.000	0.000
189	A	198	ALA	0	0.012	-0.003	37.691	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	199	THR	0	-0.058	-0.039	37.208	0.000	0.000	0.000	0.000	0.000	0.000
191	A	200	ALA	0	-0.034	-0.017	38.100	0.000	0.000	0.000	0.000	0.000	0.000
192	A	201	ALA	0	-0.065	-0.012	36.109	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	202	PHE	0	0.019	-0.005	32.102	-0.007	-0.007	0.000	0.000	0.000	0.000
194	A	203	GLY	0	0.023	0.032	33.215	0.001	0.001	0.000	0.000	0.000	0.000
195	A	204	ARG	1	0.797	0.859	31.259	0.037	0.037	0.000	0.000	0.000	0.000
196	A	205	GLY	0	0.073	0.038	36.250	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	206	GLU	-1	-0.779	-0.847	35.695	-0.033	-0.033	0.000	0.000	0.000	0.000
198	A	207	CYS	0	-0.024	0.003	37.448	-0.005	-0.005	0.000	0.000	0.000	0.000
199	A	208	TYR	0	-0.044	-0.051	35.138	0.001	0.001	0.000	0.000	0.000	0.000
200	A	209	VAL	0	0.016	0.015	39.615	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	210	GLU	-1	-0.738	-0.840	37.934	-0.074	-0.074	0.000	0.000	0.000	0.000
202	A	211	ARG	1	0.993	1.004	41.920	0.057	0.057	0.000	0.000	0.000	0.000
203	A	212	TYR	0	-0.041	-0.017	42.179	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	213	LEU	0	0.002	-0.010	40.713	0.001	0.001	0.000	0.000	0.000	0.000
205	A	214	ASP	-1	-0.739	-0.850	43.872	-0.056	-0.056	0.000	0.000	0.000	0.000
206	A	215	LYS	1	0.810	0.906	45.396	0.057	0.057	0.000	0.000	0.000	0.000
207	A	216	PRO	0	0.019	0.038	40.479	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	217	ARG	1	0.819	0.869	39.194	0.096	0.096	0.000	0.000	0.000	0.000
209	A	218	HIS	0	-0.009	-0.005	31.419	0.009	0.009	0.000	0.000	0.000	0.000
210	A	219	VAL	0	-0.030	-0.020	33.967	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	220	GLH	0	0.002	-0.017	29.157	0.003	0.003	0.000	0.000	0.000	0.000
212	A	221	ALA	0	0.016	0.000	27.823	0.001	0.001	0.000	0.000	0.000	0.000
213	A	222	GLN	0	-0.009	0.010	21.663	0.013	0.013	0.000	0.000	0.000	0.000
214	A	223	VAL	0	0.010	-0.003	20.890	0.000	0.000	0.000	0.000	0.000	0.000
215	A	224	ILE	0	0.001	0.003	17.162	-0.024	-0.024	0.000	0.000	0.000	0.000
216	A	225	ALA	0	-0.004	0.011	16.880	0.036	0.036	0.000	0.000	0.000	0.000
217	A	226	ASP	-1	-0.681	-0.833	12.249	-0.613	-0.613	0.000	0.000	0.000	0.000
218	A	227	GLN	0	-0.016	-0.032	6.278	0.320	0.320	0.000	0.000	0.000	0.000
219	A	228	HIS	0	-0.107	-0.056	9.249	0.295	0.295	0.000	0.000	0.000	0.000
220	A	229	GLY	0	0.009	0.019	13.436	0.078	0.078	0.000	0.000	0.000	0.000
221	A	230	ASN	0	-0.103	-0.059	15.467	0.106	0.106	0.000	0.000	0.000	0.000
222	A	231	VAL	0	-0.006	-0.022	17.458	-0.039	-0.039	0.000	0.000	0.000	0.000
223	A	232	VAL	0	0.000	0.020	20.163	0.029	0.029	0.000	0.000	0.000	0.000
224	A	233	VAL	0	-0.047	-0.027	22.377	-0.015	-0.015	0.000	0.000	0.000	0.000
225	A	234	ALA	0	0.002	-0.006	23.292	0.011	0.011	0.000	0.000	0.000	0.000
226	A	235	GLY	0	0.048	0.023	25.251	0.011	0.011	0.000	0.000	0.000	0.000
227	A	236	THR	0	-0.029	-0.024	28.315	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	237	ARG	1	0.804	0.887	25.446	0.218	0.218	0.000	0.000	0.000	0.000
229	A	238	ASP	-1	-0.783	-0.847	32.218	-0.102	-0.102	0.000	0.000	0.000	0.000
230	A	239	CYS	0	-0.001	-0.006	31.547	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	240	SER	0	0.022	-0.028	35.273	0.004	0.004	0.000	0.000	0.000	0.000
232	A	241	LEU	0	-0.029	0.010	38.616	0.006	0.006	0.000	0.000	0.000	0.000
233	A	242	GLN	0	0.001	-0.019	35.460	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	243	ARG	1	0.897	0.938	38.548	0.076	0.076	0.000	0.000	0.000	0.000
235	A	244	ARG	1	0.843	0.904	39.030	0.059	0.059	0.000	0.000	0.000	0.000
236	A	245	TYR	0	0.004	-0.001	35.099	0.000	0.000	0.000	0.000	0.000	0.000
237	A	246	GLN	0	-0.034	-0.001	34.035	-0.012	-0.012	0.000	0.000	0.000	0.000
238	A	247	LYS	1	0.767	0.874	29.666	0.158	0.158	0.000	0.000	0.000	0.000
239	A	248	LEU	0	-0.004	-0.003	34.629	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	249	VAL	0	0.002	-0.003	36.284	0.000	0.000	0.000	0.000	0.000	0.000
241	A	250	GLU	-1	-0.816	-0.893	32.084	-0.139	-0.139	0.000	0.000	0.000	0.000
242	A	251	GLU	-1	-0.750	-0.846	34.825	-0.107	-0.107	0.000	0.000	0.000	0.000
243	A	252	ALA	0	0.011	0.017	31.720	-0.004	-0.004	0.000	0.000	0.000	0.000
244	A	253	PRO	0	0.074	0.024	33.459	0.001	0.001	0.000	0.000	0.000	0.000
245	A	254	ALA	0	-0.001	0.021	34.330	0.007	0.007	0.000	0.000	0.000	0.000
246	A	255	PRO	0	0.024	0.021	36.147	0.002	0.002	0.000	0.000	0.000	0.000
247	A	256	PHE	0	0.008	0.008	39.916	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	257	LEU	0	0.018	0.021	37.257	0.001	0.001	0.000	0.000	0.000	0.000
249	A	258	THR	0	0.020	-0.012	40.764	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	259	ASP	-1	-0.845	-0.940	38.291	-0.104	-0.104	0.000	0.000	0.000	0.000
251	A	260	PHE	0	-0.026	-0.006	37.532	-0.005	-0.005	0.000	0.000	0.000	0.000
252	A	261	GLN	0	0.033	0.024	37.604	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	262	ARG	1	0.849	0.937	34.766	0.110	0.110	0.000	0.000	0.000	0.000
254	A	263	LYS	1	0.921	0.952	33.338	0.103	0.103	0.000	0.000	0.000	0.000
255	A	264	GLU	-1	-0.794	-0.881	32.761	-0.109	-0.109	0.000	0.000	0.000	0.000
256	A	265	ILE	0	-0.009	0.020	31.118	-0.005	-0.005	0.000	0.000	0.000	0.000
257	A	266	HIS	0	-0.025	-0.038	29.081	-0.005	-0.005	0.000	0.000	0.000	0.000
258	A	267	ASP	-1	-0.824	-0.910	27.987	-0.149	-0.149	0.000	0.000	0.000	0.000
259	A	268	SER	0	-0.026	-0.021	28.317	-0.006	-0.006	0.000	0.000	0.000	0.000
260	A	269	ALA	0	0.020	0.019	25.988	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	270	LYS	1	0.838	0.909	23.762	0.168	0.168	0.000	0.000	0.000	0.000
262	A	271	ARG	1	0.707	0.823	23.766	0.104	0.104	0.000	0.000	0.000	0.000
263	A	272	ILE	0	0.026	0.003	24.704	0.002	0.002	0.000	0.000	0.000	0.000
264	A	273	CYS	0	-0.041	-0.016	20.240	-0.006	-0.006	0.000	0.000	0.000	0.000
265	A	274	LYS	1	0.877	0.927	20.066	0.200	0.200	0.000	0.000	0.000	0.000
266	A	275	GLU	-1	-0.877	-0.914	21.143	-0.085	-0.085	0.000	0.000	0.000	0.000
267	A	276	ALA	0	-0.029	-0.012	21.139	0.014	0.014	0.000	0.000	0.000	0.000
268	A	277	HIS	0	-0.054	-0.027	13.822	-0.004	-0.004	0.000	0.000	0.000	0.000
269	A	278	TYR	0	-0.044	-0.020	16.077	-0.049	-0.049	0.000	0.000	0.000	0.000
270	A	279	HIS	0	0.001	-0.002	10.546	0.069	0.069	0.000	0.000	0.000	0.000
271	A	280	GLY	0	0.001	-0.008	14.318	-0.026	-0.026	0.000	0.000	0.000	0.000
272	A	281	ALA	0	0.016	-0.004	15.306	0.019	0.019	0.000	0.000	0.000	0.000
273	A	282	GLY	0	0.070	0.056	18.243	0.028	0.028	0.000	0.000	0.000	0.000
274	A	283	THR	0	-0.088	-0.063	20.576	0.008	0.008	0.000	0.000	0.000	0.000
275	A	284	VAL	0	0.003	0.025	24.284	0.010	0.010	0.000	0.000	0.000	0.000
276	A	285	GLU	-1	-0.751	-0.870	26.670	-0.150	-0.150	0.000	0.000	0.000	0.000
277	A	286	TYR	0	-0.027	-0.043	29.722	0.003	0.003	0.000	0.000	0.000	0.000
278	A	287	LEU	0	-0.010	0.006	33.592	0.000	0.000	0.000	0.000	0.000	0.000
279	A	288	VAL	0	-0.025	-0.018	37.215	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	289	GLY	0	0.033	0.026	39.977	0.002	0.002	0.000	0.000	0.000	0.000
281	A	290	GLN	0	-0.039	-0.043	43.526	0.000	0.000	0.000	0.000	0.000	0.000
282	A	291	ASP	-1	-0.871	-0.932	45.382	-0.064	-0.064	0.000	0.000	0.000	0.000
283	A	292	GLY	0	-0.030	-0.008	43.481	0.000	0.000	0.000	0.000	0.000	0.000
284	A	293	LEU	0	-0.038	-0.015	41.464	-0.004	-0.004	0.000	0.000	0.000	0.000
285	A	294	ILE	0	0.007	-0.005	35.491	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	295	SER	0	0.017	0.006	36.802	0.006	0.006	0.000	0.000	0.000	0.000
287	A	296	PHE	0	0.017	0.001	28.083	-0.003	-0.003	0.000	0.000	0.000	0.000
288	A	297	LEU	0	-0.054	-0.016	31.899	0.009	0.009	0.000	0.000	0.000	0.000
289	A	298	GLU	-1	-0.844	-0.929	28.205	-0.124	-0.124	0.000	0.000	0.000	0.000
290	A	299	VAL	0	0.011	-0.003	22.792	-0.005	-0.005	0.000	0.000	0.000	0.000
291	A	300	ASN	0	-0.031	0.010	24.049	0.001	0.001	0.000	0.000	0.000	0.000
292	A	301	THR	0	0.088	0.036	17.933	-0.031	-0.031	0.000	0.000	0.000	0.000
293	A	302	ARG	1	0.809	0.907	18.447	0.159	0.159	0.000	0.000	0.000	0.000
294	A	303	LEU	0	0.016	0.018	18.815	0.019	0.019	0.000	0.000	0.000	0.000
295	A	304	GLN	0	-0.030	-0.041	20.479	0.014	0.014	0.000	0.000	0.000	0.000
296	A	305	VAL	0	-0.005	0.003	24.222	-0.012	-0.012	0.000	0.000	0.000	0.000
297	A	306	GLU	-1	-0.711	-0.819	26.570	-0.180	-0.180	0.000	0.000	0.000	0.000
298	A	307	HIS	0	-0.053	-0.032	23.480	-0.005	-0.005	0.000	0.000	0.000	0.000
299	A	308	PRO	0	0.040	0.022	25.738	-0.004	-0.004	0.000	0.000	0.000	0.000
300	A	309	VAL	0	0.003	0.012	27.517	0.000	0.000	0.000	0.000	0.000	0.000
301	A	310	THR	0	0.017	0.018	26.457	0.007	0.007	0.000	0.000	0.000	0.000
302	A	311	GLU	-1	-0.750	-0.835	22.650	-0.317	-0.317	0.000	0.000	0.000	0.000
303	A	312	GLU	-1	-0.866	-0.936	26.576	-0.198	-0.198	0.000	0.000	0.000	0.000
304	A	313	THR	0	-0.091	-0.048	29.917	0.008	0.008	0.000	0.000	0.000	0.000
305	A	314	ALA	0	0.003	0.004	26.479	0.008	0.008	0.000	0.000	0.000	0.000
306	A	315	GLY	0	-0.026	-0.001	27.386	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	316	ILE	0	-0.045	-0.029	21.254	-0.017	-0.017	0.000	0.000	0.000	0.000
308	A	317	ASP	-1	-0.760	-0.856	19.788	-0.400	-0.400	0.000	0.000	0.000	0.000
309	A	318	LEU	0	0.015	-0.018	19.549	-0.046	-0.046	0.000	0.000	0.000	0.000
310	A	319	VAL	0	-0.009	0.004	16.312	-0.048	-0.048	0.000	0.000	0.000	0.000
311	A	320	LEU	0	0.011	0.002	15.207	-0.103	-0.103	0.000	0.000	0.000	0.000
312	A	321	GLN	0	-0.022	-0.026	14.538	-0.157	-0.157	0.000	0.000	0.000	0.000
313	A	322	GLN	0	0.001	0.008	13.355	-0.052	-0.052	0.000	0.000	0.000	0.000
314	A	323	PHE	0	0.028	0.010	10.656	-0.181	-0.181	0.000	0.000	0.000	0.000
315	A	324	ARG	1	0.793	0.910	9.727	0.404	0.404	0.000	0.000	0.000	0.000
316	A	325	ILE	0	-0.004	0.000	9.232	-0.328	-0.328	0.000	0.000	0.000	0.000
317	A	326	ALA	0	0.003	0.008	7.533	-0.157	-0.157	0.000	0.000	0.000	0.000
318	A	327	ASN	0	-0.053	-0.031	5.412	-1.312	-1.312	0.000	0.000	0.000	0.000
319	A	328	GLY	0	0.020	0.019	5.377	-0.625	-0.625	0.000	0.000	0.000	0.000
320	A	329	GLU	-1	-0.864	-0.898	6.325	-0.847	-0.847	0.000	0.000	0.000	0.000
321	A	330	LYS	1	0.907	0.958	9.548	0.499	0.499	0.000	0.000	0.000	0.000
322	A	331	LEU	0	0.014	-0.003	12.907	-0.056	-0.056	0.000	0.000	0.000	0.000
323	A	332	ASP	-1	-0.860	-0.910	15.911	-0.527	-0.527	0.000	0.000	0.000	0.000
324	A	333	ILE	0	-0.025	-0.015	17.873	0.043	0.043	0.000	0.000	0.000	0.000
325	A	334	THR	0	-0.045	-0.046	20.690	-0.015	-0.015	0.000	0.000	0.000	0.000
326	A	335	GLU	-1	-0.930	-0.940	23.085	-0.174	-0.174	0.000	0.000	0.000	0.000
327	A	336	ASP	-1	-0.729	-0.856	25.180	-0.219	-0.219	0.000	0.000	0.000	0.000
328	A	337	PRO	0	-0.037	0.008	25.363	0.013	0.013	0.000	0.000	0.000	0.000
329	A	338	THR	0	-0.011	-0.018	28.156	0.012	0.012	0.000	0.000	0.000	0.000
330	A	339	PRO	0	-0.016	0.008	31.721	-0.003	-0.003	0.000	0.000	0.000	0.000
331	A	340	ARG	1	0.907	0.945	32.619	0.150	0.150	0.000	0.000	0.000	0.000
332	A	341	GLY	0	0.001	0.010	34.473	-0.003	-0.003	0.000	0.000	0.000	0.000
333	A	342	HIS	0	-0.038	-0.044	36.140	-0.003	-0.003	0.000	0.000	0.000	0.000
334	A	343	ALA	0	0.001	-0.008	33.325	0.002	0.002	0.000	0.000	0.000	0.000
335	A	344	ILE	0	-0.043	-0.025	35.436	0.002	0.002	0.000	0.000	0.000	0.000
336	A	345	GLU	-1	-0.791	-0.918	30.128	-0.180	-0.180	0.000	0.000	0.000	0.000
337	A	346	PHE	0	-0.009	-0.022	34.344	0.007	0.007	0.000	0.000	0.000	0.000
338	A	347	ARG	1	0.859	0.922	30.117	0.144	0.144	0.000	0.000	0.000	0.000
339	A	348	ILE	0	-0.030	-0.007	34.763	0.009	0.009	0.000	0.000	0.000	0.000
340	A	349	ASN	0	0.033	-0.005	35.066	-0.007	-0.007	0.000	0.000	0.000	0.000
341	A	350	GLY	0	0.034	0.013	36.904	0.005	0.005	0.000	0.000	0.000	0.000
342	A	351	GLU	-1	-0.868	-0.907	37.630	-0.088	-0.088	0.000	0.000	0.000	0.000
343	A	352	ASP	-1	-0.742	-0.871	41.379	-0.059	-0.059	0.000	0.000	0.000	0.000
344	A	353	ALA	0	-0.001	-0.003	44.568	0.002	0.002	0.000	0.000	0.000	0.000
345	A	354	GLY	0	0.062	0.051	45.907	0.001	0.001	0.000	0.000	0.000	0.000
346	A	355	ARG	1	0.746	0.855	48.054	0.055	0.055	0.000	0.000	0.000	0.000
347	A	356	ASN	0	0.021	-0.003	46.934	-0.003	-0.003	0.000	0.000	0.000	0.000
348	A	357	PHE	0	-0.001	-0.003	41.634	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	358	LEU	0	0.001	0.019	41.806	-0.002	-0.002	0.000	0.000	0.000	0.000
350	A	359	PRO	0	0.020	0.010	38.969	0.000	0.000	0.000	0.000	0.000	0.000
351	A	360	ALA	0	-0.031	-0.025	41.068	0.004	0.004	0.000	0.000	0.000	0.000
352	A	361	PRO	0	-0.023	-0.011	39.965	-0.002	-0.002	0.000	0.000	0.000	0.000
353	A	362	GLY	0	0.018	0.013	40.895	0.004	0.004	0.000	0.000	0.000	0.000
354	A	363	PRO	0	-0.014	0.003	40.753	-0.004	-0.004	0.000	0.000	0.000	0.000
355	A	364	VAL	0	0.032	0.016	37.747	0.000	0.000	0.000	0.000	0.000	0.000
356	A	365	THR	0	-0.004	-0.015	40.979	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	366	LYS	1	0.802	0.882	42.885	0.065	0.065	0.000	0.000	0.000	0.000
358	A	367	PHE	0	0.025	0.007	35.293	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	368	HIS	0	-0.049	-0.020	40.177	0.001	0.001	0.000	0.000	0.000	0.000
360	A	369	PRO	0	0.024	0.024	36.525	0.002	0.002	0.000	0.000	0.000	0.000
361	A	370	PRO	0	0.004	0.017	38.449	0.002	0.002	0.000	0.000	0.000	0.000
362	A	371	SER	0	0.010	0.001	38.176	-0.006	-0.006	0.000	0.000	0.000	0.000
363	A	372	GLY	0	0.031	0.019	39.126	0.004	0.004	0.000	0.000	0.000	0.000
364	A	373	PRO	0	-0.029	-0.024	38.824	-0.006	-0.006	0.000	0.000	0.000	0.000
365	A	374	GLY	0	0.046	0.013	37.325	0.004	0.004	0.000	0.000	0.000	0.000
366	A	375	VAL	0	-0.046	-0.007	36.488	0.000	0.000	0.000	0.000	0.000	0.000
367	A	376	ARG	1	0.794	0.878	25.312	0.230	0.230	0.000	0.000	0.000	0.000
368	A	377	VAL	0	-0.001	-0.011	32.048	0.006	0.006	0.000	0.000	0.000	0.000
369	A	378	ASP	-1	-0.801	-0.870	27.233	-0.224	-0.224	0.000	0.000	0.000	0.000
370	A	379	SER	0	-0.012	-0.041	29.142	0.010	0.010	0.000	0.000	0.000	0.000
371	A	380	GLY	0	0.014	-0.001	28.906	-0.011	-0.011	0.000	0.000	0.000	0.000
372	A	381	VAL	0	-0.036	-0.010	29.956	0.007	0.007	0.000	0.000	0.000	0.000
373	A	382	GLU	-1	-0.805	-0.876	32.999	-0.112	-0.112	0.000	0.000	0.000	0.000
374	A	383	THR	0	0.010	0.000	35.812	0.004	0.004	0.000	0.000	0.000	0.000
375	A	384	GLY	0	0.013	0.015	38.791	0.000	0.000	0.000	0.000	0.000	0.000
376	A	385	SER	0	-0.008	-0.012	35.465	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	386	VAL	0	-0.016	-0.017	36.584	0.004	0.004	0.000	0.000	0.000	0.000
378	A	387	ILE	0	-0.032	0.002	35.380	-0.004	-0.004	0.000	0.000	0.000	0.000
379	A	388	GLY	0	0.054	0.024	36.433	0.005	0.005	0.000	0.000	0.000	0.000
380	A	389	GLY	0	0.016	-0.010	37.405	-0.003	-0.003	0.000	0.000	0.000	0.000
381	A	390	GLN	0	-0.031	-0.007	33.549	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	391	PHE	0	-0.014	-0.024	29.027	-0.004	-0.004	0.000	0.000	0.000	0.000
383	A	392	ASP	-1	-0.866	-0.932	30.019	-0.121	-0.121	0.000	0.000	0.000	0.000
384	A	393	SER	0	-0.030	-0.035	32.015	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	394	MET	0	-0.026	0.000	29.590	0.004	0.004	0.000	0.000	0.000	0.000
386	A	395	LEU	0	-0.015	0.003	32.073	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	396	ALA	0	-0.027	-0.025	31.803	-0.006	-0.006	0.000	0.000	0.000	0.000
388	A	397	LYS	1	0.807	0.902	26.804	0.207	0.207	0.000	0.000	0.000	0.000
389	A	398	LEU	0	-0.014	0.008	32.782	-0.003	-0.003	0.000	0.000	0.000	0.000
390	A	399	ILE	0	0.002	0.003	29.816	0.001	0.001	0.000	0.000	0.000	0.000
391	A	400	VAL	0	-0.014	-0.011	33.893	0.003	0.003	0.000	0.000	0.000	0.000
392	A	401	HIS	0	-0.003	-0.003	33.870	0.003	0.003	0.000	0.000	0.000	0.000
393	A	402	GLY	0	0.055	0.012	36.528	0.006	0.006	0.000	0.000	0.000	0.000
394	A	403	ALA	0	-0.041	-0.022	38.677	-0.005	-0.005	0.000	0.000	0.000	0.000
395	A	404	ASP	-1	-0.825	-0.912	40.581	-0.093	-0.093	0.000	0.000	0.000	0.000
396	A	405	ARG	1	0.794	0.856	40.927	0.094	0.094	0.000	0.000	0.000	0.000
397	A	406	ALA	0	0.002	0.009	42.021	0.001	0.001	0.000	0.000	0.000	0.000
398	A	407	GLU	-1	-0.814	-0.886	42.493	-0.099	-0.099	0.000	0.000	0.000	0.000
399	A	408	ALA	0	0.012	0.006	39.381	0.000	0.000	0.000	0.000	0.000	0.000
400	A	409	LEU	0	0.023	0.006	41.308	0.000	0.000	0.000	0.000	0.000	0.000
401	A	410	ALA	0	-0.069	-0.028	43.640	0.003	0.003	0.000	0.000	0.000	0.000
402	A	411	ARG	1	0.782	0.861	39.364	0.111	0.111	0.000	0.000	0.000	0.000
403	A	412	ALA	0	0.015	0.021	40.856	0.000	0.000	0.000	0.000	0.000	0.000
404	A	413	ARG	1	0.885	0.937	42.111	0.079	0.079	0.000	0.000	0.000	0.000
405	A	414	ARG	1	0.759	0.870	41.174	0.098	0.098	0.000	0.000	0.000	0.000
406	A	415	ALA	0	0.030	0.006	40.312	0.002	0.002	0.000	0.000	0.000	0.000
407	A	416	LEU	0	0.035	0.004	40.570	0.000	0.000	0.000	0.000	0.000	0.000
408	A	417	ASN	0	-0.075	-0.014	43.273	0.004	0.004	0.000	0.000	0.000	0.000
409	A	418	GLU	-1	-0.837	-0.915	43.052	-0.088	-0.088	0.000	0.000	0.000	0.000
410	A	419	PHE	0	-0.009	0.004	36.804	0.000	0.000	0.000	0.000	0.000	0.000
411	A	420	GLY	0	-0.012	0.004	42.562	0.004	0.004	0.000	0.000	0.000	0.000
412	A	421	VAL	0	-0.018	-0.021	40.128	-0.004	-0.004	0.000	0.000	0.000	0.000
413	A	422	GLU	-1	-0.836	-0.895	42.935	-0.060	-0.060	0.000	0.000	0.000	0.000
414	A	423	GLY	0	-0.017	-0.014	43.772	-0.002	-0.002	0.000	0.000	0.000	0.000
415	A	424	LEU	0	-0.031	-0.008	39.481	0.002	0.002	0.000	0.000	0.000	0.000
416	A	425	ALA	0	0.016	0.012	44.091	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	426	THR	0	0.001	-0.008	40.210	-0.004	-0.004	0.000	0.000	0.000	0.000
418	A	427	VAL	0	0.006	0.011	39.024	0.004	0.004	0.000	0.000	0.000	0.000
419	A	428	ILE	0	0.035	0.024	40.514	0.000	0.000	0.000	0.000	0.000	0.000
420	A	429	PRO	0	-0.011	-0.009	43.031	0.000	0.000	0.000	0.000	0.000	0.000
421	A	430	PHE	0	0.046	0.020	40.629	0.002	0.002	0.000	0.000	0.000	0.000
422	A	431	HIS	0	-0.002	-0.011	38.307	0.002	0.002	0.000	0.000	0.000	0.000
423	A	432	ARG	1	0.859	0.906	43.101	0.075	0.075	0.000	0.000	0.000	0.000
424	A	433	ALA	0	-0.001	0.009	46.224	0.002	0.002	0.000	0.000	0.000	0.000
425	A	434	VAL	0	0.031	0.015	42.536	0.001	0.001	0.000	0.000	0.000	0.000
426	A	435	VAL	0	-0.005	0.000	42.715	0.000	0.000	0.000	0.000	0.000	0.000
427	A	436	SER	0	-0.051	-0.031	45.331	0.000	0.000	0.000	0.000	0.000	0.000
428	A	437	ASP	-1	-0.815	-0.900	47.945	-0.062	-0.062	0.000	0.000	0.000	0.000
429	A	438	PRO	0	0.007	-0.013	48.712	-0.003	-0.003	0.000	0.000	0.000	0.000
430	A	439	ALA	0	0.018	0.020	48.586	-0.001	-0.001	0.000	0.000	0.000	0.000
431	A	440	PHE	0	0.046	0.012	40.037	-0.002	-0.002	0.000	0.000	0.000	0.000
432	A	441	ILE	0	-0.051	-0.015	45.025	-0.004	-0.004	0.000	0.000	0.000	0.000
433	A	442	GLY	0	-0.004	-0.005	46.935	-0.003	-0.003	0.000	0.000	0.000	0.000
434	A	443	ASP	-1	-0.848	-0.923	48.645	-0.062	-0.062	0.000	0.000	0.000	0.000
435	A	444	ALA	0	-0.035	-0.018	48.664	-0.003	-0.003	0.000	0.000	0.000	0.000
436	A	445	ASN	0	-0.110	-0.066	48.504	-0.002	-0.002	0.000	0.000	0.000	0.000
437	A	446	GLY	0	-0.002	-0.011	46.549	-0.002	-0.002	0.000	0.000	0.000	0.000
438	A	447	PHE	0	-0.034	-0.004	40.761	0.001	0.001	0.000	0.000	0.000	0.000
439	A	448	SER	0	-0.037	-0.026	47.087	0.002	0.002	0.000	0.000	0.000	0.000
440	A	449	VAL	0	-0.028	0.006	42.140	0.002	0.002	0.000	0.000	0.000	0.000
441	A	450	HIS	0	-0.012	-0.027	42.321	-0.003	-0.003	0.000	0.000	0.000	0.000
442	A	451	THR	0	0.010	0.008	38.346	0.002	0.002	0.000	0.000	0.000	0.000
443	A	452	ARG	1	0.854	0.913	41.111	0.064	0.064	0.000	0.000	0.000	0.000
444	A	453	TRP	0	0.007	0.033	44.412	0.001	0.001	0.000	0.000	0.000	0.000
445	A	454	ILE	0	0.048	0.016	41.038	0.003	0.003	0.000	0.000	0.000	0.000
446	A	455	GLU	-1	-0.840	-0.896	44.164	-0.061	-0.061	0.000	0.000	0.000	0.000
447	A	456	THR	0	-0.092	-0.066	46.629	0.003	0.003	0.000	0.000	0.000	0.000
448	A	457	GLU	-1	-0.813	-0.888	49.043	-0.057	-0.057	0.000	0.000	0.000	0.000
449	A	458	TRP	0	-0.011	0.021	46.919	0.000	0.000	0.000	0.000	0.000	0.000
450	A	459	ASN	0	0.006	0.001	49.639	0.003	0.003	0.000	0.000	0.000	0.000
451	A	460	ASN	0	-0.042	-0.029	48.915	-0.001	-0.001	0.000	0.000	0.000	0.000
452	A	461	THR	0	-0.015	-0.011	51.266	0.002	0.002	0.000	0.000	0.000	0.000
453	A	462	ILE	0	-0.066	-0.028	47.956	0.000	0.000	0.000	0.000	0.000	0.000
454	A	463	GLU	-1	-0.889	-0.947	51.250	-0.045	-0.045	0.000	0.000	0.000	0.000
455	A	464	PRO	0	-0.071	-0.035	50.630	-0.002	-0.002	0.000	0.000	0.000	0.000
456	A	465	PHE	0	-0.019	0.011	47.395	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:ALA)