FMO DATABASE

FMODB ID: 7MM5K

Calculation Name: 5MLK-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5MLK

Chain ID: B

ChEMBL ID:

UniProt ID: P96890

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	387
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6392365.531895
FMO2-HF: Nuclear repulsion	6248137.69715
FMO2-HF: Total energy	-144227.834745
FMO2-MP2: Total energy	-144658.730375

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(B:10:ALA)

Summations of interaction energy for fragment #1(B: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.
-4.436	-2.398	0.184	-0.912	-1.31	0

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.016 / 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	B	12	ILE	0	0.010	0.010	3.826	-0.443	1.103	-0.022	-0.768	-0.756	0.001
4	B	13	SER	0	-0.092	-0.050	6.422	0.281	0.281	0.000	0.000	0.000	0.000
5	B	14	LYS	1	0.861	0.934	8.482	0.300	0.300	0.000	0.000	0.000	0.000
6	B	15	VAL	0	-0.018	0.004	9.919	-0.106	-0.106	0.000	0.000	0.000	0.000
7	B	16	LEU	0	0.025	0.021	11.966	0.090	0.090	0.000	0.000	0.000	0.000
8	B	17	VAL	0	-0.012	-0.016	14.384	-0.056	-0.056	0.000	0.000	0.000	0.000
9	B	18	ALA	0	-0.012	0.003	16.896	0.039	0.039	0.000	0.000	0.000	0.000
10	B	19	ASN	0	-0.062	-0.062	18.463	0.026	0.026	0.000	0.000	0.000	0.000
11	B	20	ARG	1	0.883	0.929	21.785	0.150	0.150	0.000	0.000	0.000	0.000
12	B	21	GLY	0	0.026	0.010	24.926	-0.006	-0.006	0.000	0.000	0.000	0.000
13	B	22	GLU	-1	-0.694	-0.821	26.267	-0.183	-0.183	0.000	0.000	0.000	0.000
14	B	23	ILE	0	0.006	0.027	21.560	-0.008	-0.008	0.000	0.000	0.000	0.000
15	B	24	ALA	0	0.027	0.018	21.383	-0.021	-0.021	0.000	0.000	0.000	0.000
16	B	25	VAL	0	0.005	-0.001	21.564	-0.009	-0.009	0.000	0.000	0.000	0.000
17	B	26	ARG	1	0.775	0.873	21.403	0.221	0.221	0.000	0.000	0.000	0.000
18	B	27	VAL	0	0.008	-0.002	16.618	-0.007	-0.007	0.000	0.000	0.000	0.000
19	B	28	ILE	0	-0.012	-0.001	18.163	-0.018	-0.018	0.000	0.000	0.000	0.000
20	B	29	ARG	1	0.912	0.947	19.671	0.140	0.140	0.000	0.000	0.000	0.000
21	B	30	ALA	0	0.069	0.046	18.057	0.011	0.011	0.000	0.000	0.000	0.000
22	B	31	ALA	0	-0.009	-0.002	15.411	-0.010	-0.010	0.000	0.000	0.000	0.000
23	B	32	ARG	1	0.809	0.899	16.458	0.143	0.143	0.000	0.000	0.000	0.000
24	B	33	ASP	-1	-0.919	-0.954	19.219	-0.132	-0.132	0.000	0.000	0.000	0.000
25	B	34	ALA	0	-0.080	-0.040	14.320	0.018	0.018	0.000	0.000	0.000	0.000
26	B	35	GLY	0	-0.044	-0.011	14.990	0.017	0.017	0.000	0.000	0.000	0.000
27	B	36	LEU	0	-0.091	-0.051	10.542	0.007	0.007	0.000	0.000	0.000	0.000
28	B	37	PRO	0	0.011	0.011	12.928	0.003	0.003	0.000	0.000	0.000	0.000
29	B	38	SER	0	-0.008	-0.018	13.955	-0.059	-0.059	0.000	0.000	0.000	0.000
30	B	39	VAL	0	-0.002	-0.006	14.973	0.034	0.034	0.000	0.000	0.000	0.000
31	B	40	ALA	0	0.007	0.002	17.347	-0.028	-0.028	0.000	0.000	0.000	0.000
32	B	41	VAL	0	0.007	0.000	19.009	0.008	0.008	0.000	0.000	0.000	0.000
33	B	42	TYR	0	0.014	0.006	21.724	0.004	0.004	0.000	0.000	0.000	0.000
34	B	43	ALA	0	0.041	0.027	25.400	0.004	0.004	0.000	0.000	0.000	0.000
35	B	44	GLU	-1	-0.840	-0.938	28.097	-0.086	-0.086	0.000	0.000	0.000	0.000
36	B	45	PRO	0	-0.021	-0.009	31.325	0.004	0.004	0.000	0.000	0.000	0.000
37	B	46	ASP	-1	-0.782	-0.818	28.570	-0.130	-0.130	0.000	0.000	0.000	0.000
38	B	47	ALA	0	-0.013	-0.016	29.300	-0.004	-0.004	0.000	0.000	0.000	0.000
39	B	48	GLU	-1	-0.934	-0.965	30.182	-0.069	-0.069	0.000	0.000	0.000	0.000
40	B	49	SER	0	-0.038	-0.016	28.416	0.003	0.003	0.000	0.000	0.000	0.000
41	B	50	PRO	0	-0.017	-0.011	28.989	-0.002	-0.002	0.000	0.000	0.000	0.000
42	B	51	HIS	0	0.023	-0.018	22.936	0.007	0.007	0.000	0.000	0.000	0.000
43	B	52	VAL	0	-0.023	0.004	24.125	-0.010	-0.010	0.000	0.000	0.000	0.000
44	B	53	ARG	1	0.853	0.917	24.787	0.086	0.086	0.000	0.000	0.000	0.000
45	B	54	LEU	0	-0.054	-0.005	24.187	0.006	0.006	0.000	0.000	0.000	0.000
46	B	55	ALA	0	0.027	0.005	19.997	-0.003	-0.003	0.000	0.000	0.000	0.000
47	B	56	ASP	-1	-0.844	-0.894	18.427	-0.125	-0.125	0.000	0.000	0.000	0.000
48	B	57	GLU	-1	-0.874	-0.927	17.157	-0.116	-0.116	0.000	0.000	0.000	0.000
49	B	58	ALA	0	0.006	0.007	20.495	-0.022	-0.022	0.000	0.000	0.000	0.000
50	B	59	PHE	0	-0.029	-0.019	18.955	0.013	0.013	0.000	0.000	0.000	0.000
51	B	60	ALA	0	-0.010	0.002	22.421	-0.010	-0.010	0.000	0.000	0.000	0.000
52	B	61	LEU	0	-0.011	-0.005	21.116	-0.001	-0.001	0.000	0.000	0.000	0.000
53	B	62	GLY	0	0.027	0.028	24.856	0.005	0.005	0.000	0.000	0.000	0.000
54	B	63	GLY	0	-0.023	-0.022	28.011	-0.010	-0.010	0.000	0.000	0.000	0.000
55	B	64	GLN	0	-0.025	-0.017	30.652	-0.001	-0.001	0.000	0.000	0.000	0.000
56	B	65	THR	0	0.015	0.023	32.017	-0.006	-0.006	0.000	0.000	0.000	0.000
57	B	66	SER	0	0.089	0.022	28.043	-0.005	-0.005	0.000	0.000	0.000	0.000
58	B	67	ALA	0	-0.027	-0.002	27.210	-0.011	-0.011	0.000	0.000	0.000	0.000
59	B	68	GLU	-1	-0.846	-0.913	27.778	-0.105	-0.105	0.000	0.000	0.000	0.000
60	B	69	SER	0	0.004	-0.004	25.825	-0.002	-0.002	0.000	0.000	0.000	0.000
61	B	70	TYR	0	-0.045	-0.077	22.943	-0.011	-0.011	0.000	0.000	0.000	0.000
62	B	71	LEU	0	-0.034	-0.023	22.424	-0.019	-0.019	0.000	0.000	0.000	0.000
63	B	72	ASP	-1	-0.849	-0.905	23.474	-0.174	-0.174	0.000	0.000	0.000	0.000
64	B	73	PHE	0	0.029	-0.011	19.312	-0.014	-0.014	0.000	0.000	0.000	0.000
65	B	74	ALA	0	0.015	0.008	18.862	-0.020	-0.020	0.000	0.000	0.000	0.000
66	B	75	LYS	1	0.823	0.905	19.912	0.133	0.133	0.000	0.000	0.000	0.000
67	B	76	ILE	0	-0.019	0.004	16.211	-0.004	-0.004	0.000	0.000	0.000	0.000
68	B	77	LEU	0	0.016	-0.009	13.560	-0.018	-0.018	0.000	0.000	0.000	0.000
69	B	78	ASP	-1	-0.902	-0.945	15.470	-0.144	-0.144	0.000	0.000	0.000	0.000
70	B	79	ALA	0	-0.027	-0.017	17.672	0.016	0.016	0.000	0.000	0.000	0.000
71	B	80	ALA	0	0.010	0.018	12.227	0.010	0.010	0.000	0.000	0.000	0.000
72	B	81	ALA	0	0.004	0.005	13.409	0.010	0.010	0.000	0.000	0.000	0.000
73	B	82	LYS	1	0.846	0.930	14.539	0.163	0.163	0.000	0.000	0.000	0.000
74	B	83	SER	0	-0.029	-0.020	15.007	0.010	0.010	0.000	0.000	0.000	0.000
75	B	84	GLY	0	0.008	0.004	12.631	0.029	0.029	0.000	0.000	0.000	0.000
76	B	85	ALA	0	-0.053	-0.023	10.915	-0.006	-0.006	0.000	0.000	0.000	0.000
77	B	86	ASN	0	0.041	0.016	4.303	0.012	0.059	-0.001	-0.005	-0.041	0.000
78	B	87	ALA	0	0.014	0.012	6.184	-0.336	-0.336	0.000	0.000	0.000	0.000
79	B	88	ILE	0	0.017	0.016	8.444	0.194	0.194	0.000	0.000	0.000	0.000
80	B	89	HIS	0	-0.002	-0.003	11.905	-0.066	-0.066	0.000	0.000	0.000	0.000
81	B	90	PRO	0	0.025	0.020	14.353	0.067	0.067	0.000	0.000	0.000	0.000
82	B	91	GLY	0	0.002	0.009	17.310	0.050	0.050	0.000	0.000	0.000	0.000
83	B	92	TYR	0	-0.066	-0.114	19.692	-0.016	-0.016	0.000	0.000	0.000	0.000
84	B	93	GLY	0	0.007	0.007	22.439	0.016	0.016	0.000	0.000	0.000	0.000
85	B	94	PHE	0	-0.015	-0.031	22.523	-0.020	-0.020	0.000	0.000	0.000	0.000
86	B	95	LEU	0	0.010	0.010	19.362	0.007	0.007	0.000	0.000	0.000	0.000
87	B	96	ALA	0	-0.032	-0.002	18.408	-0.027	-0.027	0.000	0.000	0.000	0.000
88	B	97	GLU	-1	-0.779	-0.864	18.763	-0.306	-0.306	0.000	0.000	0.000	0.000
89	B	98	ASN	0	-0.006	0.005	19.880	0.013	0.013	0.000	0.000	0.000	0.000
90	B	99	ALA	0	0.035	0.009	18.086	-0.030	-0.030	0.000	0.000	0.000	0.000
91	B	100	ASP	-1	-0.854	-0.931	17.402	-0.281	-0.281	0.000	0.000	0.000	0.000
92	B	101	PHE	0	-0.021	-0.009	16.050	-0.016	-0.016	0.000	0.000	0.000	0.000
93	B	102	ALA	0	0.024	0.022	14.047	-0.033	-0.033	0.000	0.000	0.000	0.000
94	B	103	GLN	0	-0.069	-0.059	12.787	-0.076	-0.076	0.000	0.000	0.000	0.000
95	B	104	ALA	0	0.014	0.021	13.539	-0.015	-0.015	0.000	0.000	0.000	0.000
96	B	105	VAL	0	-0.036	-0.023	9.836	0.002	0.002	0.000	0.000	0.000	0.000
97	B	106	ILE	0	-0.019	-0.012	8.530	-0.056	-0.056	0.000	0.000	0.000	0.000
98	B	107	ASP	-1	-0.877	-0.929	9.381	-0.444	-0.444	0.000	0.000	0.000	0.000
99	B	108	ALA	0	-0.097	-0.039	11.498	0.059	0.059	0.000	0.000	0.000	0.000
100	B	109	GLY	0	-0.040	-0.017	7.568	0.062	0.062	0.000	0.000	0.000	0.000
101	B	110	LEU	0	-0.067	-0.020	5.975	-0.069	-0.069	0.000	0.000	0.000	0.000
102	B	111	ILE	0	-0.010	-0.015	2.749	-0.603	-0.182	0.208	-0.136	-0.494	-0.001
103	B	112	TRP	0	0.009	-0.006	6.267	0.291	0.291	0.000	0.000	0.000	0.000
104	B	113	ILE	0	-0.039	-0.024	9.505	-0.101	-0.101	0.000	0.000	0.000	0.000
105	B	114	GLY	0	-0.012	-0.014	11.138	0.160	0.160	0.000	0.000	0.000	0.000
106	B	115	PRO	0	-0.018	0.016	12.214	-0.098	-0.098	0.000	0.000	0.000	0.000
107	B	116	SER	0	0.052	0.019	13.161	-0.006	-0.006	0.000	0.000	0.000	0.000
108	B	117	PRO	0	0.077	0.017	13.216	0.061	0.061	0.000	0.000	0.000	0.000
109	B	118	GLN	0	-0.036	-0.022	16.389	0.033	0.033	0.000	0.000	0.000	0.000
110	B	119	SER	0	0.036	0.021	17.296	0.021	0.021	0.000	0.000	0.000	0.000
111	B	120	ILE	0	-0.022	0.000	16.556	0.033	0.033	0.000	0.000	0.000	0.000
112	B	121	ARG	1	0.861	0.927	18.893	0.315	0.315	0.000	0.000	0.000	0.000
113	B	122	ASP	-1	-0.870	-0.934	22.276	-0.210	-0.210	0.000	0.000	0.000	0.000
114	B	123	LEU	0	-0.045	-0.044	21.289	0.020	0.020	0.000	0.000	0.000	0.000
115	B	124	GLY	0	0.000	0.015	24.275	0.012	0.012	0.000	0.000	0.000	0.000
116	B	125	ASP	-1	-0.856	-0.912	25.845	-0.133	-0.133	0.000	0.000	0.000	0.000
117	B	126	LYS	1	0.939	0.953	28.595	0.160	0.160	0.000	0.000	0.000	0.000
118	B	127	VAL	0	-0.025	-0.006	31.624	0.004	0.004	0.000	0.000	0.000	0.000
119	B	128	THR	0	-0.027	-0.014	26.426	0.006	0.006	0.000	0.000	0.000	0.000
120	B	129	ALA	0	0.031	0.014	27.900	-0.001	-0.001	0.000	0.000	0.000	0.000
121	B	130	ARG	1	0.946	0.981	28.829	0.101	0.101	0.000	0.000	0.000	0.000
122	B	131	HIS	0	-0.031	-0.023	30.549	0.005	0.005	0.000	0.000	0.000	0.000
123	B	132	ILE	0	0.023	0.020	24.727	0.006	0.006	0.000	0.000	0.000	0.000
124	B	133	ALA	0	0.032	0.011	28.558	0.003	0.003	0.000	0.000	0.000	0.000
125	B	134	ALA	0	-0.036	-0.018	30.702	0.007	0.007	0.000	0.000	0.000	0.000
126	B	135	ARG	1	0.848	0.904	26.630	0.153	0.153	0.000	0.000	0.000	0.000
127	B	136	ALA	0	0.013	0.031	28.005	0.004	0.004	0.000	0.000	0.000	0.000
128	B	137	GLN	0	-0.065	-0.032	29.845	0.005	0.005	0.000	0.000	0.000	0.000
129	B	138	ALA	0	0.006	0.011	31.337	0.004	0.004	0.000	0.000	0.000	0.000
130	B	139	PRO	0	0.014	0.023	33.358	0.004	0.004	0.000	0.000	0.000	0.000
131	B	140	LEU	0	0.014	-0.009	34.334	-0.006	-0.006	0.000	0.000	0.000	0.000
132	B	141	VAL	0	0.017	0.017	38.030	0.005	0.005	0.000	0.000	0.000	0.000
133	B	142	PRO	0	-0.028	-0.010	41.069	0.000	0.000	0.000	0.000	0.000	0.000
134	B	212	TYR	0	-0.026	-0.033	46.540	-0.002	-0.002	0.000	0.000	0.000	0.000
135	B	213	LEU	0	0.011	0.008	40.914	0.001	0.001	0.000	0.000	0.000	0.000
136	B	214	ASP	-1	-0.893	-0.945	45.196	-0.057	-0.057	0.000	0.000	0.000	0.000
137	B	215	LYS	1	0.878	0.949	46.370	0.055	0.055	0.000	0.000	0.000	0.000
138	B	216	PRO	0	0.047	0.039	41.208	0.001	0.001	0.000	0.000	0.000	0.000
139	B	217	ARG	1	0.849	0.896	39.289	0.078	0.078	0.000	0.000	0.000	0.000
140	B	218	HIS	0	-0.014	-0.006	31.992	0.006	0.006	0.000	0.000	0.000	0.000
141	B	219	VAL	0	-0.015	-0.007	34.202	0.000	0.000	0.000	0.000	0.000	0.000
142	B	220	GLU	-1	-0.760	-0.889	29.616	-0.157	-0.157	0.000	0.000	0.000	0.000
143	B	221	ALA	0	0.003	-0.010	27.996	0.007	0.007	0.000	0.000	0.000	0.000
144	B	222	GLN	0	-0.008	0.004	22.003	0.001	0.001	0.000	0.000	0.000	0.000
145	B	223	VAL	0	-0.022	-0.027	20.532	0.014	0.014	0.000	0.000	0.000	0.000
146	B	224	ILE	0	0.013	0.011	17.103	-0.027	-0.027	0.000	0.000	0.000	0.000
147	B	225	ALA	0	0.000	0.011	17.217	0.034	0.034	0.000	0.000	0.000	0.000
148	B	226	ASP	-1	-0.655	-0.804	12.543	-0.378	-0.378	0.000	0.000	0.000	0.000
149	B	227	GLN	0	-0.018	-0.026	7.578	-0.129	-0.129	0.000	0.000	0.000	0.000
150	B	228	HIS	0	-0.116	-0.085	9.171	0.109	0.109	0.000	0.000	0.000	0.000
151	B	229	GLY	0	0.013	0.022	13.891	0.060	0.060	0.000	0.000	0.000	0.000
152	B	230	ASN	0	-0.117	-0.072	15.639	0.066	0.066	0.000	0.000	0.000	0.000
153	B	231	VAL	0	-0.006	-0.021	17.799	-0.036	-0.036	0.000	0.000	0.000	0.000
154	B	232	VAL	0	-0.018	0.007	20.467	0.027	0.027	0.000	0.000	0.000	0.000
155	B	233	VAL	0	-0.061	-0.030	22.529	-0.021	-0.021	0.000	0.000	0.000	0.000
156	B	234	ALA	0	-0.001	-0.005	23.475	0.014	0.014	0.000	0.000	0.000	0.000
157	B	235	GLY	0	0.048	0.018	25.393	0.013	0.013	0.000	0.000	0.000	0.000
158	B	236	THR	0	-0.038	-0.020	28.640	-0.006	-0.006	0.000	0.000	0.000	0.000
159	B	237	ARG	1	0.813	0.881	25.997	0.178	0.178	0.000	0.000	0.000	0.000
160	B	238	ASP	-1	-0.804	-0.864	32.777	-0.090	-0.090	0.000	0.000	0.000	0.000
161	B	239	CYS	0	-0.008	-0.001	32.163	0.001	0.001	0.000	0.000	0.000	0.000
162	B	240	SER	0	0.014	-0.025	35.967	0.000	0.000	0.000	0.000	0.000	0.000
163	B	241	LEU	0	-0.009	0.019	39.378	0.003	0.003	0.000	0.000	0.000	0.000
164	B	242	GLN	0	-0.005	-0.010	36.073	-0.003	-0.003	0.000	0.000	0.000	0.000
165	B	243	ARG	1	0.922	0.959	39.341	0.081	0.081	0.000	0.000	0.000	0.000
166	B	244	ARG	1	0.822	0.876	40.012	0.071	0.071	0.000	0.000	0.000	0.000
167	B	245	TYR	0	0.019	0.005	35.956	-0.001	-0.001	0.000	0.000	0.000	0.000
168	B	246	GLN	0	-0.050	0.000	35.099	-0.011	-0.011	0.000	0.000	0.000	0.000
169	B	247	LYS	1	0.821	0.903	30.253	0.160	0.160	0.000	0.000	0.000	0.000
170	B	248	LEU	0	-0.014	-0.003	35.629	-0.001	-0.001	0.000	0.000	0.000	0.000
171	B	249	VAL	0	-0.006	-0.005	37.158	0.001	0.001	0.000	0.000	0.000	0.000
172	B	250	GLU	-1	-0.781	-0.878	32.662	-0.128	-0.128	0.000	0.000	0.000	0.000
173	B	251	GLU	-1	-0.791	-0.860	35.233	-0.076	-0.076	0.000	0.000	0.000	0.000
174	B	252	ALA	0	0.000	0.028	32.063	-0.005	-0.005	0.000	0.000	0.000	0.000
175	B	253	PRO	0	0.055	0.017	33.614	0.004	0.004	0.000	0.000	0.000	0.000
176	B	254	ALA	0	0.024	0.019	34.639	0.004	0.004	0.000	0.000	0.000	0.000
177	B	255	PRO	0	0.028	0.025	36.508	0.003	0.003	0.000	0.000	0.000	0.000
178	B	256	PHE	0	0.004	0.001	39.988	-0.001	-0.001	0.000	0.000	0.000	0.000
179	B	257	LEU	0	0.007	0.018	37.100	-0.001	-0.001	0.000	0.000	0.000	0.000
180	B	258	THR	0	0.028	0.006	40.932	0.001	0.001	0.000	0.000	0.000	0.000
181	B	259	ASP	-1	-0.844	-0.937	38.437	-0.063	-0.063	0.000	0.000	0.000	0.000
182	B	260	PHE	0	-0.053	-0.029	37.711	-0.003	-0.003	0.000	0.000	0.000	0.000
183	B	261	GLN	0	0.076	0.046	38.159	-0.002	-0.002	0.000	0.000	0.000	0.000
184	B	262	ARG	1	0.873	0.935	34.692	0.074	0.074	0.000	0.000	0.000	0.000
185	B	263	LYS	1	0.960	0.988	33.643	0.059	0.059	0.000	0.000	0.000	0.000
186	B	264	GLU	-1	-0.941	-0.964	33.256	-0.079	-0.079	0.000	0.000	0.000	0.000
187	B	265	ILE	0	-0.006	0.004	31.477	-0.007	-0.007	0.000	0.000	0.000	0.000
188	B	266	HIS	0	-0.019	-0.024	29.370	-0.009	-0.009	0.000	0.000	0.000	0.000
189	B	267	ASP	-1	-0.896	-0.963	28.436	-0.103	-0.103	0.000	0.000	0.000	0.000
190	B	268	SER	0	-0.062	-0.034	28.894	-0.009	-0.009	0.000	0.000	0.000	0.000
191	B	269	ALA	0	0.052	0.037	26.589	-0.009	-0.009	0.000	0.000	0.000	0.000
192	B	270	LYS	1	0.879	0.935	24.292	0.107	0.107	0.000	0.000	0.000	0.000
193	B	271	ARG	1	0.811	0.901	24.263	0.093	0.093	0.000	0.000	0.000	0.000
194	B	272	ILE	0	0.025	0.008	25.302	-0.005	-0.005	0.000	0.000	0.000	0.000
195	B	273	CYS	0	-0.032	-0.005	20.799	-0.017	-0.017	0.000	0.000	0.000	0.000
196	B	274	LYS	1	0.935	0.968	20.896	0.132	0.132	0.000	0.000	0.000	0.000
197	B	275	GLU	-1	-0.877	-0.900	21.846	-0.156	-0.156	0.000	0.000	0.000	0.000
198	B	276	ALA	0	-0.042	-0.025	21.949	0.000	0.000	0.000	0.000	0.000	0.000
199	B	277	HIS	0	-0.044	-0.017	15.507	-0.019	-0.019	0.000	0.000	0.000	0.000
200	B	278	TYR	0	-0.075	-0.052	17.102	-0.050	-0.050	0.000	0.000	0.000	0.000
201	B	279	HIS	0	0.014	-0.001	11.228	0.015	0.015	0.000	0.000	0.000	0.000
202	B	280	GLY	0	-0.017	-0.016	14.818	-0.036	-0.036	0.000	0.000	0.000	0.000
203	B	281	ALA	0	-0.002	-0.016	15.637	0.044	0.044	0.000	0.000	0.000	0.000
204	B	282	GLY	0	0.063	0.044	18.667	0.023	0.023	0.000	0.000	0.000	0.000
205	B	283	THR	0	-0.054	-0.030	21.215	0.010	0.010	0.000	0.000	0.000	0.000
206	B	284	VAL	0	-0.044	0.001	24.947	-0.003	-0.003	0.000	0.000	0.000	0.000
207	B	285	GLU	-1	-0.800	-0.921	27.402	-0.147	-0.147	0.000	0.000	0.000	0.000
208	B	286	TYR	0	-0.011	-0.034	30.287	-0.001	-0.001	0.000	0.000	0.000	0.000
209	B	287	LEU	0	-0.025	-0.005	34.196	0.002	0.002	0.000	0.000	0.000	0.000
210	B	288	VAL	0	-0.008	-0.009	37.839	0.001	0.001	0.000	0.000	0.000	0.000
211	B	289	GLY	0	0.023	0.023	40.424	0.001	0.001	0.000	0.000	0.000	0.000
212	B	290	GLN	0	-0.054	-0.044	44.080	0.003	0.003	0.000	0.000	0.000	0.000
213	B	291	ASP	-1	-0.919	-0.959	46.405	-0.061	-0.061	0.000	0.000	0.000	0.000
214	B	292	GLY	0	-0.034	-0.017	43.869	0.001	0.001	0.000	0.000	0.000	0.000
215	B	293	LEU	0	-0.014	0.006	42.193	-0.002	-0.002	0.000	0.000	0.000	0.000
216	B	294	ILE	0	-0.001	-0.003	36.186	-0.003	-0.003	0.000	0.000	0.000	0.000
217	B	295	SER	0	-0.032	-0.020	37.304	0.002	0.002	0.000	0.000	0.000	0.000
218	B	296	PHE	0	-0.022	-0.015	28.894	-0.002	-0.002	0.000	0.000	0.000	0.000
219	B	297	LEU	0	-0.056	-0.017	32.678	0.006	0.006	0.000	0.000	0.000	0.000
220	B	298	GLU	-1	-0.926	-0.983	28.809	-0.164	-0.164	0.000	0.000	0.000	0.000
221	B	299	VAL	0	0.016	0.017	23.346	0.002	0.002	0.000	0.000	0.000	0.000
222	B	300	ASN	0	-0.025	0.016	24.583	0.000	0.000	0.000	0.000	0.000	0.000
223	B	301	THR	0	0.025	-0.021	19.314	-0.002	-0.002	0.000	0.000	0.000	0.000
224	B	302	ARG	1	0.883	0.964	18.932	0.192	0.192	0.000	0.000	0.000	0.000
225	B	303	LEU	0	0.021	0.014	19.357	0.017	0.017	0.000	0.000	0.000	0.000
226	B	304	GLN	0	0.002	-0.021	20.977	0.012	0.012	0.000	0.000	0.000	0.000
227	B	305	VAL	0	0.006	0.003	24.737	-0.003	-0.003	0.000	0.000	0.000	0.000
228	B	306	GLU	-1	-0.725	-0.841	27.093	-0.162	-0.162	0.000	0.000	0.000	0.000
229	B	307	HIS	0	-0.077	-0.038	23.855	0.005	0.005	0.000	0.000	0.000	0.000
230	B	308	PRO	0	0.062	0.026	26.213	0.005	0.005	0.000	0.000	0.000	0.000
231	B	309	VAL	0	0.015	0.015	27.991	0.008	0.008	0.000	0.000	0.000	0.000
232	B	310	THR	0	0.006	0.010	26.040	0.006	0.006	0.000	0.000	0.000	0.000
233	B	311	GLU	-1	-0.777	-0.855	23.015	-0.202	-0.202	0.000	0.000	0.000	0.000
234	B	312	GLU	-1	-0.874	-0.933	26.778	-0.105	-0.105	0.000	0.000	0.000	0.000
235	B	313	THR	0	-0.104	-0.043	30.203	0.008	0.008	0.000	0.000	0.000	0.000
236	B	314	ALA	0	-0.001	-0.005	26.678	0.008	0.008	0.000	0.000	0.000	0.000
237	B	315	GLY	0	-0.016	0.007	27.282	0.004	0.004	0.000	0.000	0.000	0.000
238	B	316	ILE	0	-0.043	-0.024	21.165	-0.001	-0.001	0.000	0.000	0.000	0.000
239	B	317	ASP	-1	-0.791	-0.893	20.464	-0.241	-0.241	0.000	0.000	0.000	0.000
240	B	318	LEU	0	0.030	-0.019	19.531	-0.028	-0.028	0.000	0.000	0.000	0.000
241	B	319	VAL	0	-0.005	0.005	16.743	-0.047	-0.047	0.000	0.000	0.000	0.000
242	B	320	LEU	0	0.005	0.006	15.747	-0.080	-0.080	0.000	0.000	0.000	0.000
243	B	321	GLN	0	-0.037	-0.025	14.561	-0.084	-0.084	0.000	0.000	0.000	0.000
244	B	322	GLN	0	0.022	0.023	13.847	-0.049	-0.049	0.000	0.000	0.000	0.000
245	B	323	PHE	0	0.014	0.008	11.062	-0.159	-0.159	0.000	0.000	0.000	0.000
246	B	324	ARG	1	0.900	0.954	9.696	-0.014	-0.014	0.000	0.000	0.000	0.000
247	B	325	ILE	0	-0.030	-0.011	9.308	-0.136	-0.136	0.000	0.000	0.000	0.000
248	B	326	ALA	0	0.041	0.026	7.867	-0.109	-0.109	0.000	0.000	0.000	0.000
249	B	327	ASN	0	-0.020	0.001	5.213	-1.414	-1.414	0.000	0.000	0.000	0.000
250	B	328	GLY	0	0.010	0.014	5.032	-0.017	0.007	-0.001	-0.003	-0.019	0.000
251	B	329	GLU	-1	-0.914	-0.930	6.809	0.370	0.370	0.000	0.000	0.000	0.000
252	B	330	LYS	1	0.877	0.939	9.543	-0.007	-0.007	0.000	0.000	0.000	0.000
253	B	331	LEU	0	-0.017	-0.012	12.920	0.001	0.001	0.000	0.000	0.000	0.000
254	B	332	ASP	-1	-0.908	-0.957	15.773	-0.142	-0.142	0.000	0.000	0.000	0.000
255	B	333	ILE	0	-0.016	0.007	17.559	0.025	0.025	0.000	0.000	0.000	0.000
256	B	334	THR	0	-0.012	-0.031	20.414	-0.013	-0.013	0.000	0.000	0.000	0.000
257	B	335	GLU	-1	-0.983	-0.983	22.528	-0.058	-0.058	0.000	0.000	0.000	0.000
258	B	336	ASP	-1	-0.785	-0.904	25.266	-0.135	-0.135	0.000	0.000	0.000	0.000
259	B	337	PRO	0	-0.012	0.018	25.220	0.011	0.011	0.000	0.000	0.000	0.000
260	B	338	THR	0	-0.033	-0.021	28.068	0.001	0.001	0.000	0.000	0.000	0.000
261	B	339	PRO	0	-0.014	0.004	31.474	-0.001	-0.001	0.000	0.000	0.000	0.000
262	B	340	ARG	1	0.947	0.959	32.698	0.061	0.061	0.000	0.000	0.000	0.000
263	B	341	GLY	0	-0.010	0.003	34.552	-0.003	-0.003	0.000	0.000	0.000	0.000
264	B	342	HIS	0	-0.052	-0.051	36.432	-0.001	-0.001	0.000	0.000	0.000	0.000
265	B	343	ALA	0	-0.005	-0.013	33.641	0.003	0.003	0.000	0.000	0.000	0.000
266	B	344	ILE	0	-0.037	-0.018	35.782	-0.002	-0.002	0.000	0.000	0.000	0.000
267	B	345	GLU	-1	-0.820	-0.929	30.844	-0.137	-0.137	0.000	0.000	0.000	0.000
268	B	346	PHE	0	-0.028	-0.023	35.039	0.004	0.004	0.000	0.000	0.000	0.000
269	B	347	ARG	1	0.893	0.935	30.545	0.136	0.136	0.000	0.000	0.000	0.000
270	B	348	ILE	0	-0.036	-0.003	35.563	0.007	0.007	0.000	0.000	0.000	0.000
271	B	349	ASN	0	0.060	0.025	35.479	-0.006	-0.006	0.000	0.000	0.000	0.000
272	B	350	GLY	0	0.031	-0.001	37.829	0.006	0.006	0.000	0.000	0.000	0.000
273	B	351	GLU	-1	-0.923	-0.976	38.513	-0.095	-0.095	0.000	0.000	0.000	0.000
274	B	352	ASP	-1	-0.752	-0.877	42.474	-0.057	-0.057	0.000	0.000	0.000	0.000
275	B	353	ALA	0	-0.005	-0.001	45.718	0.000	0.000	0.000	0.000	0.000	0.000
276	B	354	GLY	0	0.047	0.036	47.058	0.001	0.001	0.000	0.000	0.000	0.000
277	B	355	ARG	1	0.833	0.913	49.050	0.055	0.055	0.000	0.000	0.000	0.000
278	B	356	ASN	0	-0.030	-0.025	48.057	-0.004	-0.004	0.000	0.000	0.000	0.000
279	B	357	PHE	0	0.019	-0.009	42.797	-0.002	-0.002	0.000	0.000	0.000	0.000
280	B	358	LEU	0	-0.013	0.011	43.250	-0.004	-0.004	0.000	0.000	0.000	0.000
281	B	359	PRO	0	0.027	0.015	40.412	0.001	0.001	0.000	0.000	0.000	0.000
282	B	360	ALA	0	-0.040	-0.023	42.392	0.003	0.003	0.000	0.000	0.000	0.000
283	B	361	PRO	0	-0.010	-0.005	40.587	0.000	0.000	0.000	0.000	0.000	0.000
284	B	362	GLY	0	0.016	0.010	41.206	0.004	0.004	0.000	0.000	0.000	0.000
285	B	363	PRO	0	-0.012	0.005	41.050	-0.004	-0.004	0.000	0.000	0.000	0.000
286	B	364	VAL	0	0.030	0.012	38.045	0.001	0.001	0.000	0.000	0.000	0.000
287	B	365	THR	0	-0.026	-0.026	41.159	0.001	0.001	0.000	0.000	0.000	0.000
288	B	366	LYS	1	0.927	0.970	43.043	0.053	0.053	0.000	0.000	0.000	0.000
289	B	367	PHE	0	0.029	0.009	35.617	-0.002	-0.002	0.000	0.000	0.000	0.000
290	B	368	HIS	0	-0.060	-0.031	40.145	0.001	0.001	0.000	0.000	0.000	0.000
291	B	369	PRO	0	0.025	0.021	36.767	0.001	0.001	0.000	0.000	0.000	0.000
292	B	370	PRO	0	0.029	0.027	38.830	0.003	0.003	0.000	0.000	0.000	0.000
293	B	371	SER	0	-0.007	-0.016	38.342	-0.003	-0.003	0.000	0.000	0.000	0.000
294	B	372	GLY	0	0.032	0.019	38.981	0.003	0.003	0.000	0.000	0.000	0.000
295	B	373	PRO	0	-0.014	-0.026	38.922	-0.004	-0.004	0.000	0.000	0.000	0.000
296	B	374	GLY	0	0.043	0.002	37.727	0.001	0.001	0.000	0.000	0.000	0.000
297	B	375	VAL	0	-0.063	0.003	36.681	-0.004	-0.004	0.000	0.000	0.000	0.000
298	B	376	ARG	1	0.795	0.878	25.771	0.150	0.150	0.000	0.000	0.000	0.000
299	B	377	VAL	0	-0.024	-0.019	32.863	0.000	0.000	0.000	0.000	0.000	0.000
300	B	378	ASP	-1	-0.788	-0.857	27.415	-0.151	-0.151	0.000	0.000	0.000	0.000
301	B	379	SER	0	-0.021	-0.034	29.963	-0.001	-0.001	0.000	0.000	0.000	0.000
302	B	380	GLY	0	0.033	0.010	29.181	-0.009	-0.009	0.000	0.000	0.000	0.000
303	B	381	VAL	0	-0.076	-0.029	30.034	0.002	0.002	0.000	0.000	0.000	0.000
304	B	382	GLU	-1	-0.860	-0.934	33.369	-0.079	-0.079	0.000	0.000	0.000	0.000
305	B	383	THR	0	-0.005	-0.019	35.881	0.000	0.000	0.000	0.000	0.000	0.000
306	B	384	GLY	0	0.009	0.010	38.662	0.001	0.001	0.000	0.000	0.000	0.000
307	B	385	SER	0	0.003	0.017	35.016	-0.004	-0.004	0.000	0.000	0.000	0.000
308	B	386	VAL	0	0.009	-0.007	36.467	0.005	0.005	0.000	0.000	0.000	0.000
309	B	387	ILE	0	-0.008	0.021	35.657	-0.005	-0.005	0.000	0.000	0.000	0.000
310	B	388	GLY	0	0.044	0.016	36.770	0.005	0.005	0.000	0.000	0.000	0.000
311	B	389	GLY	0	-0.014	-0.025	37.232	-0.003	-0.003	0.000	0.000	0.000	0.000
312	B	390	GLN	0	-0.075	-0.053	32.208	0.005	0.005	0.000	0.000	0.000	0.000
313	B	391	PHE	0	-0.021	-0.016	29.276	-0.008	-0.008	0.000	0.000	0.000	0.000
314	B	392	ASP	-1	-0.885	-0.933	30.057	-0.137	-0.137	0.000	0.000	0.000	0.000
315	B	393	SER	0	-0.009	-0.012	33.160	0.001	0.001	0.000	0.000	0.000	0.000
316	B	394	MET	0	-0.013	0.012	29.585	0.009	0.009	0.000	0.000	0.000	0.000
317	B	395	LEU	0	-0.050	-0.016	32.991	-0.002	-0.002	0.000	0.000	0.000	0.000
318	B	396	ALA	0	-0.022	-0.027	32.203	-0.004	-0.004	0.000	0.000	0.000	0.000
319	B	397	LYS	1	0.831	0.928	26.887	0.172	0.172	0.000	0.000	0.000	0.000
320	B	398	LEU	0	-0.036	-0.011	33.291	0.002	0.002	0.000	0.000	0.000	0.000
321	B	399	ILE	0	0.017	0.002	30.561	0.000	0.000	0.000	0.000	0.000	0.000
322	B	400	VAL	0	-0.020	-0.014	34.519	0.005	0.005	0.000	0.000	0.000	0.000
323	B	401	HIS	0	-0.009	-0.006	34.442	0.000	0.000	0.000	0.000	0.000	0.000
324	B	402	GLY	0	-0.010	-0.020	36.994	0.005	0.005	0.000	0.000	0.000	0.000
325	B	403	ALA	0	-0.010	-0.008	38.758	-0.003	-0.003	0.000	0.000	0.000	0.000
326	B	404	ASP	-1	-0.849	-0.928	40.523	-0.050	-0.050	0.000	0.000	0.000	0.000
327	B	405	ARG	1	0.823	0.891	41.440	0.067	0.067	0.000	0.000	0.000	0.000
328	B	406	ALA	0	0.004	0.010	42.325	-0.001	-0.001	0.000	0.000	0.000	0.000
329	B	407	GLU	-1	-0.886	-0.942	42.403	-0.049	-0.049	0.000	0.000	0.000	0.000
330	B	408	ALA	0	0.010	0.005	39.968	0.000	0.000	0.000	0.000	0.000	0.000
331	B	409	LEU	0	0.037	0.014	41.726	-0.001	-0.001	0.000	0.000	0.000	0.000
332	B	410	ALA	0	-0.045	-0.021	44.263	0.001	0.001	0.000	0.000	0.000	0.000
333	B	411	ARG	1	0.860	0.919	39.736	0.057	0.057	0.000	0.000	0.000	0.000
334	B	412	ALA	0	0.032	0.030	41.489	0.000	0.000	0.000	0.000	0.000	0.000
335	B	413	ARG	1	0.890	0.942	42.844	0.051	0.051	0.000	0.000	0.000	0.000
336	B	414	ARG	1	0.881	0.950	41.933	0.054	0.054	0.000	0.000	0.000	0.000
337	B	415	ALA	0	0.024	0.006	41.003	0.001	0.001	0.000	0.000	0.000	0.000
338	B	416	LEU	0	0.033	0.007	41.176	-0.001	-0.001	0.000	0.000	0.000	0.000
339	B	417	ASN	0	-0.089	-0.032	43.893	0.000	0.000	0.000	0.000	0.000	0.000
340	B	418	GLU	-1	-0.951	-0.986	43.939	-0.050	-0.050	0.000	0.000	0.000	0.000
341	B	419	PHE	0	-0.021	0.004	37.381	0.000	0.000	0.000	0.000	0.000	0.000
342	B	420	GLY	0	-0.017	0.005	43.117	0.001	0.001	0.000	0.000	0.000	0.000
343	B	421	VAL	0	-0.030	-0.022	40.541	-0.002	-0.002	0.000	0.000	0.000	0.000
344	B	422	GLU	-1	-0.925	-0.963	43.388	-0.047	-0.047	0.000	0.000	0.000	0.000
345	B	423	GLY	0	-0.010	-0.011	44.242	-0.002	-0.002	0.000	0.000	0.000	0.000
346	B	424	LEU	0	-0.020	-0.006	40.401	0.000	0.000	0.000	0.000	0.000	0.000
347	B	425	ALA	0	0.000	0.014	45.017	0.001	0.001	0.000	0.000	0.000	0.000
348	B	426	THR	0	0.014	0.009	41.206	-0.004	-0.004	0.000	0.000	0.000	0.000
349	B	427	VAL	0	0.015	0.008	39.905	0.004	0.004	0.000	0.000	0.000	0.000
350	B	428	ILE	0	0.033	0.018	41.138	0.001	0.001	0.000	0.000	0.000	0.000
351	B	429	PRO	0	-0.005	-0.009	43.749	0.002	0.002	0.000	0.000	0.000	0.000
352	B	430	PHE	0	0.047	0.019	41.930	0.002	0.002	0.000	0.000	0.000	0.000
353	B	431	HIS	0	-0.013	-0.018	39.132	0.004	0.004	0.000	0.000	0.000	0.000
354	B	432	ARG	1	0.861	0.918	43.887	0.057	0.057	0.000	0.000	0.000	0.000
355	B	433	ALA	0	-0.007	0.006	46.920	0.002	0.002	0.000	0.000	0.000	0.000
356	B	434	VAL	0	0.015	0.011	43.424	0.002	0.002	0.000	0.000	0.000	0.000
357	B	435	VAL	0	-0.005	0.001	43.532	0.001	0.001	0.000	0.000	0.000	0.000
358	B	436	SER	0	-0.053	-0.041	46.199	0.002	0.002	0.000	0.000	0.000	0.000
359	B	437	ASP	-1	-0.822	-0.903	48.923	-0.051	-0.051	0.000	0.000	0.000	0.000
360	B	438	PRO	0	0.007	-0.013	49.609	-0.002	-0.002	0.000	0.000	0.000	0.000
361	B	439	ALA	0	0.044	0.044	49.455	0.000	0.000	0.000	0.000	0.000	0.000
362	B	440	PHE	0	0.041	0.012	40.843	-0.002	-0.002	0.000	0.000	0.000	0.000
363	B	441	ILE	0	-0.065	-0.032	45.909	-0.002	-0.002	0.000	0.000	0.000	0.000
364	B	442	GLY	0	-0.021	-0.008	47.868	-0.001	-0.001	0.000	0.000	0.000	0.000
365	B	443	ASP	-1	-0.911	-0.954	49.552	-0.043	-0.043	0.000	0.000	0.000	0.000
366	B	444	ALA	0	-0.029	-0.024	49.732	-0.001	-0.001	0.000	0.000	0.000	0.000
367	B	445	ASN	0	-0.122	-0.089	49.575	0.001	0.001	0.000	0.000	0.000	0.000
368	B	446	GLY	0	0.046	0.024	46.605	-0.002	-0.002	0.000	0.000	0.000	0.000
369	B	447	PHE	0	-0.039	0.003	41.521	0.002	0.002	0.000	0.000	0.000	0.000
370	B	448	SER	0	0.015	0.002	47.600	0.000	0.000	0.000	0.000	0.000	0.000
371	B	449	VAL	0	-0.026	0.010	43.273	0.000	0.000	0.000	0.000	0.000	0.000
372	B	450	HIS	0	-0.035	-0.053	43.081	-0.003	-0.003	0.000	0.000	0.000	0.000
373	B	451	THR	0	0.017	0.009	39.343	0.002	0.002	0.000	0.000	0.000	0.000
374	B	452	ARG	1	0.935	0.969	41.874	0.069	0.069	0.000	0.000	0.000	0.000
375	B	453	TRP	0	0.008	0.021	45.019	0.001	0.001	0.000	0.000	0.000	0.000
376	B	454	ILE	0	0.032	0.013	42.184	0.003	0.003	0.000	0.000	0.000	0.000
377	B	455	GLU	-1	-0.908	-0.938	45.961	-0.069	-0.069	0.000	0.000	0.000	0.000
378	B	456	THR	0	-0.115	-0.067	47.741	0.003	0.003	0.000	0.000	0.000	0.000
379	B	457	GLU	-1	-0.845	-0.908	49.860	-0.054	-0.054	0.000	0.000	0.000	0.000
380	B	458	TRP	0	-0.015	0.014	48.058	0.001	0.001	0.000	0.000	0.000	0.000
381	B	459	ASN	0	0.005	-0.001	50.700	0.000	0.000	0.000	0.000	0.000	0.000
382	B	460	ASN	0	-0.029	-0.018	50.072	0.001	0.001	0.000	0.000	0.000	0.000
383	B	461	THR	0	-0.035	-0.019	52.482	0.001	0.001	0.000	0.000	0.000	0.000
384	B	462	ILE	0	-0.040	-0.015	49.048	0.001	0.001	0.000	0.000	0.000	0.000
385	B	463	GLU	-1	-0.918	-0.966	52.325	-0.042	-0.042	0.000	0.000	0.000	0.000
386	B	464	PRO	0	-0.087	-0.039	51.570	-0.002	-0.002	0.000	0.000	0.000	0.000
387	B	465	PHE	0	-0.025	-0.005	48.186	0.002	0.002	0.000	0.000	0.000	0.000

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