FMO DATABASE

FMODB ID: 2LL8R

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	387
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6394962.611872
FMO2-HF: Nuclear repulsion	6250733.766565
FMO2-HF: Total energy	-144228.845306
FMO2-MP2: Total energy	-144659.767341

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.
-3.877	-1.824	0.183	-0.916	-1.318	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 : -0.031 / q_NPA : -0.025

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	0.001	0.006	3.826	-0.632	0.930	-0.022	-0.778	-0.762	0.001
4	B	13	SER	0	-0.082	-0.046	6.471	0.266	0.266	0.000	0.000	0.000	0.000
5	B	14	LYS	1	0.814	0.899	8.549	0.290	0.290	0.000	0.000	0.000	0.000
6	B	15	VAL	0	-0.019	0.003	9.961	-0.104	-0.104	0.000	0.000	0.000	0.000
7	B	16	LEU	0	0.017	0.019	12.003	0.083	0.083	0.000	0.000	0.000	0.000
8	B	17	VAL	0	-0.008	-0.013	14.401	-0.052	-0.052	0.000	0.000	0.000	0.000
9	B	18	ALA	0	-0.009	0.004	16.870	0.036	0.036	0.000	0.000	0.000	0.000
10	B	19	ASN	0	-0.065	-0.059	18.469	0.024	0.024	0.000	0.000	0.000	0.000
11	B	20	ARG	1	0.877	0.911	21.792	0.136	0.136	0.000	0.000	0.000	0.000
12	B	21	GLY	0	0.031	0.014	24.941	-0.005	-0.005	0.000	0.000	0.000	0.000
13	B	22	GLU	-1	-0.709	-0.853	26.288	-0.161	-0.161	0.000	0.000	0.000	0.000
14	B	23	ILE	0	-0.002	0.021	21.575	-0.006	-0.006	0.000	0.000	0.000	0.000
15	B	24	ALA	0	0.027	0.021	21.399	-0.018	-0.018	0.000	0.000	0.000	0.000
16	B	25	VAL	0	0.002	-0.001	21.591	-0.007	-0.007	0.000	0.000	0.000	0.000
17	B	26	ARG	1	0.769	0.872	21.819	0.182	0.182	0.000	0.000	0.000	0.000
18	B	27	VAL	0	0.013	-0.005	16.732	-0.006	-0.006	0.000	0.000	0.000	0.000
19	B	28	ILE	0	-0.007	0.000	18.196	-0.016	-0.016	0.000	0.000	0.000	0.000
20	B	29	ARG	1	0.903	0.947	19.715	0.123	0.123	0.000	0.000	0.000	0.000
21	B	30	ALA	0	0.064	0.046	18.080	0.010	0.010	0.000	0.000	0.000	0.000
22	B	31	ALA	0	-0.008	-0.007	15.478	-0.006	-0.006	0.000	0.000	0.000	0.000
23	B	32	ARG	1	0.786	0.872	16.503	0.127	0.127	0.000	0.000	0.000	0.000
24	B	33	ASP	-1	-0.918	-0.957	19.272	-0.104	-0.104	0.000	0.000	0.000	0.000
25	B	34	ALA	0	-0.074	-0.035	14.331	0.020	0.020	0.000	0.000	0.000	0.000
26	B	35	GLY	0	-0.043	-0.010	15.014	0.020	0.020	0.000	0.000	0.000	0.000
27	B	36	LEU	0	-0.086	-0.045	10.608	0.004	0.004	0.000	0.000	0.000	0.000
28	B	37	PRO	0	-0.009	0.004	13.007	0.001	0.001	0.000	0.000	0.000	0.000
29	B	38	SER	0	-0.006	-0.041	14.009	-0.056	-0.056	0.000	0.000	0.000	0.000
30	B	39	VAL	0	-0.016	-0.018	14.992	0.031	0.031	0.000	0.000	0.000	0.000
31	B	40	ALA	0	0.011	0.008	17.386	-0.026	-0.026	0.000	0.000	0.000	0.000
32	B	41	VAL	0	0.006	-0.002	18.971	0.006	0.006	0.000	0.000	0.000	0.000
33	B	42	TYR	0	0.022	0.006	21.746	0.004	0.004	0.000	0.000	0.000	0.000
34	B	43	ALA	0	0.041	0.027	25.419	0.003	0.003	0.000	0.000	0.000	0.000
35	B	44	GLU	-1	-0.825	-0.914	28.110	-0.084	-0.084	0.000	0.000	0.000	0.000
36	B	45	PRO	0	-0.035	-0.015	31.342	0.004	0.004	0.000	0.000	0.000	0.000
37	B	46	ASP	-1	-0.782	-0.817	28.605	-0.120	-0.120	0.000	0.000	0.000	0.000
38	B	47	ALA	0	-0.004	-0.003	29.328	-0.003	-0.003	0.000	0.000	0.000	0.000
39	B	48	GLU	-1	-0.903	-0.944	30.215	-0.065	-0.065	0.000	0.000	0.000	0.000
40	B	49	SER	0	-0.043	-0.018	28.390	0.004	0.004	0.000	0.000	0.000	0.000
41	B	50	PRO	0	-0.010	-0.004	29.024	-0.002	-0.002	0.000	0.000	0.000	0.000
42	B	51	HIS	0	0.008	-0.024	22.999	0.008	0.008	0.000	0.000	0.000	0.000
43	B	52	VAL	0	-0.039	-0.006	24.162	-0.009	-0.009	0.000	0.000	0.000	0.000
44	B	53	ARG	1	0.847	0.898	24.829	0.079	0.079	0.000	0.000	0.000	0.000
45	B	54	LEU	0	-0.039	0.004	24.101	0.005	0.005	0.000	0.000	0.000	0.000
46	B	55	ALA	0	0.047	0.024	20.064	-0.001	-0.001	0.000	0.000	0.000	0.000
47	B	56	ASP	-1	-0.832	-0.871	18.682	-0.115	-0.115	0.000	0.000	0.000	0.000
48	B	57	GLU	-1	-0.830	-0.893	17.706	-0.109	-0.109	0.000	0.000	0.000	0.000
49	B	58	ALA	0	0.007	0.006	20.538	-0.019	-0.019	0.000	0.000	0.000	0.000
50	B	59	PHE	0	-0.031	-0.018	19.113	0.011	0.011	0.000	0.000	0.000	0.000
51	B	60	ALA	0	-0.003	0.008	22.452	-0.009	-0.009	0.000	0.000	0.000	0.000
52	B	61	LEU	0	-0.012	-0.006	21.177	-0.002	-0.002	0.000	0.000	0.000	0.000
53	B	62	GLY	0	0.020	0.021	24.869	0.004	0.004	0.000	0.000	0.000	0.000
54	B	63	GLY	0	-0.020	-0.027	28.018	-0.010	-0.010	0.000	0.000	0.000	0.000
55	B	64	GLN	0	-0.026	-0.032	30.657	0.000	0.000	0.000	0.000	0.000	0.000
56	B	65	THR	0	-0.012	-0.025	32.014	-0.005	-0.005	0.000	0.000	0.000	0.000
57	B	66	SER	0	0.075	0.020	28.007	-0.004	-0.004	0.000	0.000	0.000	0.000
58	B	67	ALA	0	-0.026	-0.003	27.201	-0.010	-0.010	0.000	0.000	0.000	0.000
59	B	68	GLU	-1	-0.812	-0.870	27.765	-0.103	-0.103	0.000	0.000	0.000	0.000
60	B	69	SER	0	0.001	-0.010	25.815	-0.002	-0.002	0.000	0.000	0.000	0.000
61	B	70	TYR	0	-0.041	-0.058	22.928	-0.011	-0.011	0.000	0.000	0.000	0.000
62	B	71	LEU	0	-0.040	-0.025	22.415	-0.018	-0.018	0.000	0.000	0.000	0.000
63	B	72	ASP	-1	-0.858	-0.913	23.373	-0.171	-0.171	0.000	0.000	0.000	0.000
64	B	73	PHE	0	0.032	-0.010	19.349	-0.014	-0.014	0.000	0.000	0.000	0.000
65	B	74	ALA	0	0.018	0.010	18.847	-0.020	-0.020	0.000	0.000	0.000	0.000
66	B	75	LYS	1	0.824	0.907	19.906	0.129	0.129	0.000	0.000	0.000	0.000
67	B	76	ILE	0	-0.012	0.004	16.264	-0.004	-0.004	0.000	0.000	0.000	0.000
68	B	77	LEU	0	0.015	-0.005	13.692	-0.017	-0.017	0.000	0.000	0.000	0.000
69	B	78	ASP	-1	-0.832	-0.899	15.473	-0.147	-0.147	0.000	0.000	0.000	0.000
70	B	79	ALA	0	-0.021	-0.009	17.687	0.014	0.014	0.000	0.000	0.000	0.000
71	B	80	ALA	0	0.015	0.024	12.254	0.010	0.010	0.000	0.000	0.000	0.000
72	B	81	ALA	0	-0.003	0.001	13.435	0.008	0.008	0.000	0.000	0.000	0.000
73	B	82	LYS	1	0.770	0.873	14.557	0.166	0.166	0.000	0.000	0.000	0.000
74	B	83	SER	0	-0.031	-0.024	15.151	0.009	0.009	0.000	0.000	0.000	0.000
75	B	84	GLY	0	-0.002	0.002	12.669	0.028	0.028	0.000	0.000	0.000	0.000
76	B	85	ALA	0	-0.047	-0.021	10.963	-0.007	-0.007	0.000	0.000	0.000	0.000
77	B	86	ASN	0	0.042	0.018	4.478	-0.002	0.036	-0.001	-0.003	-0.033	0.000
78	B	87	ALA	0	0.016	0.014	6.199	-0.320	-0.320	0.000	0.000	0.000	0.000
79	B	88	ILE	0	0.005	0.008	8.459	0.182	0.182	0.000	0.000	0.000	0.000
80	B	89	HIS	0	0.020	0.010	11.908	-0.059	-0.059	0.000	0.000	0.000	0.000
81	B	90	PRO	0	0.016	0.017	14.356	0.059	0.059	0.000	0.000	0.000	0.000
82	B	91	GLY	0	0.014	0.016	17.329	0.046	0.046	0.000	0.000	0.000	0.000
83	B	92	TYR	0	-0.042	-0.067	19.699	-0.015	-0.015	0.000	0.000	0.000	0.000
84	B	93	GLY	0	0.013	0.008	22.446	0.014	0.014	0.000	0.000	0.000	0.000
85	B	94	PHE	0	-0.006	-0.029	22.535	-0.019	-0.019	0.000	0.000	0.000	0.000
86	B	95	LEU	0	0.009	0.013	19.461	0.006	0.006	0.000	0.000	0.000	0.000
87	B	96	ALA	0	-0.027	0.001	18.416	-0.026	-0.026	0.000	0.000	0.000	0.000
88	B	97	GLU	-1	-0.757	-0.843	18.761	-0.281	-0.281	0.000	0.000	0.000	0.000
89	B	98	ASN	0	-0.009	0.007	19.888	0.010	0.010	0.000	0.000	0.000	0.000
90	B	99	ALA	0	0.047	0.015	18.082	-0.029	-0.029	0.000	0.000	0.000	0.000
91	B	100	ASP	-1	-0.846	-0.921	17.398	-0.273	-0.273	0.000	0.000	0.000	0.000
92	B	101	PHE	0	-0.014	-0.006	15.977	-0.017	-0.017	0.000	0.000	0.000	0.000
93	B	102	ALA	0	0.031	0.023	14.053	-0.033	-0.033	0.000	0.000	0.000	0.000
94	B	103	GLN	0	-0.073	-0.059	12.792	-0.067	-0.067	0.000	0.000	0.000	0.000
95	B	104	ALA	0	0.009	0.016	13.546	-0.017	-0.017	0.000	0.000	0.000	0.000
96	B	105	VAL	0	-0.031	-0.023	9.936	-0.003	-0.003	0.000	0.000	0.000	0.000
97	B	106	ILE	0	-0.018	-0.011	8.668	-0.057	-0.057	0.000	0.000	0.000	0.000
98	B	107	ASP	-1	-0.881	-0.927	9.394	-0.448	-0.448	0.000	0.000	0.000	0.000
99	B	108	ALA	0	-0.098	-0.039	11.520	0.052	0.052	0.000	0.000	0.000	0.000
100	B	109	GLY	0	-0.038	-0.016	7.573	0.055	0.055	0.000	0.000	0.000	0.000
101	B	110	LEU	0	-0.067	-0.020	5.951	-0.070	-0.070	0.000	0.000	0.000	0.000
102	B	111	ILE	0	-0.017	-0.019	2.733	-0.607	-0.175	0.207	-0.132	-0.507	-0.001
103	B	112	TRP	0	0.010	-0.004	6.290	0.282	0.282	0.000	0.000	0.000	0.000
104	B	113	ILE	0	-0.051	-0.029	9.500	-0.090	-0.090	0.000	0.000	0.000	0.000
105	B	114	GLY	0	-0.015	-0.013	11.140	0.149	0.149	0.000	0.000	0.000	0.000
106	B	115	PRO	0	-0.022	0.010	12.195	-0.090	-0.090	0.000	0.000	0.000	0.000
107	B	116	SER	0	0.035	0.011	13.138	-0.011	-0.011	0.000	0.000	0.000	0.000
108	B	117	PRO	0	0.074	0.017	13.155	0.056	0.056	0.000	0.000	0.000	0.000
109	B	118	GLN	0	-0.043	-0.033	16.369	0.028	0.028	0.000	0.000	0.000	0.000
110	B	119	SER	0	0.042	0.028	17.528	0.015	0.015	0.000	0.000	0.000	0.000
111	B	120	ILE	0	-0.016	0.003	16.529	0.031	0.031	0.000	0.000	0.000	0.000
112	B	121	ARG	1	0.831	0.904	18.933	0.300	0.300	0.000	0.000	0.000	0.000
113	B	122	ASP	-1	-0.862	-0.923	22.246	-0.196	-0.196	0.000	0.000	0.000	0.000
114	B	123	LEU	0	-0.053	-0.043	21.127	0.019	0.019	0.000	0.000	0.000	0.000
115	B	124	GLY	0	0.006	0.018	24.257	0.012	0.012	0.000	0.000	0.000	0.000
116	B	125	ASP	-1	-0.822	-0.887	25.825	-0.122	-0.122	0.000	0.000	0.000	0.000
117	B	126	LYS	1	0.874	0.916	28.573	0.147	0.147	0.000	0.000	0.000	0.000
118	B	127	VAL	0	-0.047	-0.018	31.599	0.005	0.005	0.000	0.000	0.000	0.000
119	B	128	THR	0	-0.028	-0.035	26.450	0.006	0.006	0.000	0.000	0.000	0.000
120	B	129	ALA	0	0.032	0.016	27.864	0.000	0.000	0.000	0.000	0.000	0.000
121	B	130	ARG	1	0.943	0.979	28.795	0.091	0.091	0.000	0.000	0.000	0.000
122	B	131	HIS	0	-0.010	-0.012	30.530	0.007	0.007	0.000	0.000	0.000	0.000
123	B	132	ILE	0	0.009	0.011	24.457	0.006	0.006	0.000	0.000	0.000	0.000
124	B	133	ALA	0	0.033	0.013	28.515	0.004	0.004	0.000	0.000	0.000	0.000
125	B	134	ALA	0	-0.034	-0.017	30.660	0.007	0.007	0.000	0.000	0.000	0.000
126	B	135	ARG	1	0.843	0.914	26.317	0.141	0.141	0.000	0.000	0.000	0.000
127	B	136	ALA	0	0.012	0.029	28.008	0.004	0.004	0.000	0.000	0.000	0.000
128	B	137	GLN	0	-0.076	-0.035	29.816	0.007	0.007	0.000	0.000	0.000	0.000
129	B	138	ALA	0	0.012	0.019	31.311	0.004	0.004	0.000	0.000	0.000	0.000
130	B	139	PRO	0	0.013	0.019	33.338	0.003	0.003	0.000	0.000	0.000	0.000
131	B	140	LEU	0	0.024	0.002	34.318	-0.005	-0.005	0.000	0.000	0.000	0.000
132	B	141	VAL	0	0.006	0.011	37.992	0.005	0.005	0.000	0.000	0.000	0.000
133	B	142	PRO	0	-0.020	-0.005	41.034	-0.001	-0.001	0.000	0.000	0.000	0.000
134	B	212	TYR	0	0.003	0.001	46.514	0.000	0.000	0.000	0.000	0.000	0.000
135	B	213	LEU	0	-0.028	-0.028	40.681	0.001	0.001	0.000	0.000	0.000	0.000
136	B	214	ASP	-1	-0.876	-0.942	45.169	-0.050	-0.050	0.000	0.000	0.000	0.000
137	B	215	LYS	1	0.837	0.909	46.362	0.048	0.048	0.000	0.000	0.000	0.000
138	B	216	PRO	0	0.020	0.023	41.166	0.001	0.001	0.000	0.000	0.000	0.000
139	B	217	ARG	1	0.831	0.884	39.516	0.066	0.066	0.000	0.000	0.000	0.000
140	B	218	HIS	0	-0.020	-0.012	31.964	0.005	0.005	0.000	0.000	0.000	0.000
141	B	219	VAL	0	-0.014	-0.008	34.275	0.000	0.000	0.000	0.000	0.000	0.000
142	B	220	GLU	-1	-0.723	-0.845	29.535	-0.138	-0.138	0.000	0.000	0.000	0.000
143	B	221	ALA	0	0.014	-0.002	28.100	0.006	0.006	0.000	0.000	0.000	0.000
144	B	222	GLN	0	-0.004	0.017	22.125	0.000	0.000	0.000	0.000	0.000	0.000
145	B	223	VAL	0	-0.017	-0.023	21.158	0.014	0.014	0.000	0.000	0.000	0.000
146	B	224	ILE	0	0.014	0.009	17.230	-0.024	-0.024	0.000	0.000	0.000	0.000
147	B	225	ALA	0	0.006	0.013	17.237	0.032	0.032	0.000	0.000	0.000	0.000
148	B	226	ASP	-1	-0.659	-0.815	12.585	-0.290	-0.290	0.000	0.000	0.000	0.000
149	B	227	GLN	0	-0.014	-0.021	7.433	-0.022	-0.022	0.000	0.000	0.000	0.000
150	B	228	HIS	0	-0.062	-0.047	9.171	0.114	0.114	0.000	0.000	0.000	0.000
151	B	229	GLY	0	0.033	0.035	13.903	0.052	0.052	0.000	0.000	0.000	0.000
152	B	230	ASN	0	-0.113	-0.060	15.739	0.052	0.052	0.000	0.000	0.000	0.000
153	B	231	VAL	0	-0.009	-0.024	17.828	-0.032	-0.032	0.000	0.000	0.000	0.000
154	B	232	VAL	0	0.000	0.021	20.497	0.022	0.022	0.000	0.000	0.000	0.000
155	B	233	VAL	0	-0.063	-0.031	22.567	-0.020	-0.020	0.000	0.000	0.000	0.000
156	B	234	ALA	0	-0.004	-0.007	23.520	0.013	0.013	0.000	0.000	0.000	0.000
157	B	235	GLY	0	0.051	0.020	25.447	0.012	0.012	0.000	0.000	0.000	0.000
158	B	236	THR	0	-0.036	-0.024	28.676	-0.006	-0.006	0.000	0.000	0.000	0.000
159	B	237	ARG	1	0.805	0.882	26.008	0.154	0.154	0.000	0.000	0.000	0.000
160	B	238	ASP	-1	-0.800	-0.847	32.759	-0.077	-0.077	0.000	0.000	0.000	0.000
161	B	239	CYS	0	-0.015	-0.010	32.209	0.001	0.001	0.000	0.000	0.000	0.000
162	B	240	SER	0	0.011	-0.037	35.954	0.000	0.000	0.000	0.000	0.000	0.000
163	B	241	LEU	0	-0.009	0.018	39.376	0.002	0.002	0.000	0.000	0.000	0.000
164	B	242	GLN	0	-0.006	-0.015	36.122	-0.003	-0.003	0.000	0.000	0.000	0.000
165	B	243	ARG	1	0.843	0.907	39.335	0.071	0.071	0.000	0.000	0.000	0.000
166	B	244	ARG	1	0.832	0.889	40.010	0.064	0.064	0.000	0.000	0.000	0.000
167	B	245	TYR	0	0.010	0.003	36.007	-0.001	-0.001	0.000	0.000	0.000	0.000
168	B	246	GLN	0	-0.034	0.005	35.056	-0.011	-0.011	0.000	0.000	0.000	0.000
169	B	247	LYS	1	0.756	0.866	30.490	0.138	0.138	0.000	0.000	0.000	0.000
170	B	248	LEU	0	-0.009	0.002	35.626	0.000	0.000	0.000	0.000	0.000	0.000
171	B	249	VAL	0	0.000	-0.002	37.117	0.001	0.001	0.000	0.000	0.000	0.000
172	B	250	GLU	-1	-0.777	-0.868	32.517	-0.109	-0.109	0.000	0.000	0.000	0.000
173	B	251	GLU	-1	-0.771	-0.844	35.226	-0.063	-0.063	0.000	0.000	0.000	0.000
174	B	252	ALA	0	-0.001	0.032	32.109	-0.005	-0.005	0.000	0.000	0.000	0.000
175	B	253	PRO	0	0.062	0.017	33.665	0.004	0.004	0.000	0.000	0.000	0.000
176	B	254	ALA	0	0.024	0.018	34.683	0.003	0.003	0.000	0.000	0.000	0.000
177	B	255	PRO	0	0.006	0.011	36.544	0.003	0.003	0.000	0.000	0.000	0.000
178	B	256	PHE	0	0.014	0.010	40.029	-0.001	-0.001	0.000	0.000	0.000	0.000
179	B	257	LEU	0	0.012	0.021	37.337	-0.001	-0.001	0.000	0.000	0.000	0.000
180	B	258	THR	0	0.015	-0.008	40.967	0.002	0.002	0.000	0.000	0.000	0.000
181	B	259	ASP	-1	-0.849	-0.944	38.480	-0.050	-0.050	0.000	0.000	0.000	0.000
182	B	260	PHE	0	-0.045	-0.024	37.749	-0.002	-0.002	0.000	0.000	0.000	0.000
183	B	261	GLN	0	0.088	0.057	38.185	-0.002	-0.002	0.000	0.000	0.000	0.000
184	B	262	ARG	1	0.882	0.951	34.801	0.058	0.058	0.000	0.000	0.000	0.000
185	B	263	LYS	1	0.955	0.987	33.673	0.047	0.047	0.000	0.000	0.000	0.000
186	B	264	GLU	-1	-0.935	-0.959	33.280	-0.066	-0.066	0.000	0.000	0.000	0.000
187	B	265	ILE	0	-0.010	0.016	31.598	-0.006	-0.006	0.000	0.000	0.000	0.000
188	B	266	HIS	0	-0.028	-0.037	29.412	-0.009	-0.009	0.000	0.000	0.000	0.000
189	B	267	ASP	-1	-0.869	-0.961	28.455	-0.083	-0.083	0.000	0.000	0.000	0.000
190	B	268	SER	0	-0.056	-0.037	28.902	-0.008	-0.008	0.000	0.000	0.000	0.000
191	B	269	ALA	0	0.049	0.036	26.659	-0.008	-0.008	0.000	0.000	0.000	0.000
192	B	270	LYS	1	0.850	0.922	24.298	0.079	0.079	0.000	0.000	0.000	0.000
193	B	271	ARG	1	0.814	0.890	24.260	0.077	0.077	0.000	0.000	0.000	0.000
194	B	272	ILE	0	0.018	0.006	25.354	-0.005	-0.005	0.000	0.000	0.000	0.000
195	B	273	CYS	0	-0.043	-0.015	20.833	-0.015	-0.015	0.000	0.000	0.000	0.000
196	B	274	LYS	1	0.893	0.940	20.879	0.115	0.115	0.000	0.000	0.000	0.000
197	B	275	GLU	-1	-0.880	-0.912	21.812	-0.135	-0.135	0.000	0.000	0.000	0.000
198	B	276	ALA	0	-0.044	-0.025	21.913	-0.001	-0.001	0.000	0.000	0.000	0.000
199	B	277	HIS	0	-0.054	-0.019	14.791	-0.005	-0.005	0.000	0.000	0.000	0.000
200	B	278	TYR	0	-0.064	-0.036	17.052	-0.049	-0.049	0.000	0.000	0.000	0.000
201	B	279	HIS	0	0.006	-0.005	11.117	0.040	0.040	0.000	0.000	0.000	0.000
202	B	280	GLY	0	0.000	-0.009	14.792	-0.037	-0.037	0.000	0.000	0.000	0.000
203	B	281	ALA	0	0.005	-0.014	15.610	0.042	0.042	0.000	0.000	0.000	0.000
204	B	282	GLY	0	0.059	0.046	18.646	0.020	0.020	0.000	0.000	0.000	0.000
205	B	283	THR	0	-0.059	-0.054	21.194	0.011	0.011	0.000	0.000	0.000	0.000
206	B	284	VAL	0	-0.043	0.003	24.924	-0.003	-0.003	0.000	0.000	0.000	0.000
207	B	285	GLU	-1	-0.784	-0.901	27.373	-0.131	-0.131	0.000	0.000	0.000	0.000
208	B	286	TYR	0	0.004	-0.034	30.254	-0.002	-0.002	0.000	0.000	0.000	0.000
209	B	287	LEU	0	-0.023	-0.005	34.167	0.002	0.002	0.000	0.000	0.000	0.000
210	B	288	VAL	0	-0.010	-0.013	37.813	0.001	0.001	0.000	0.000	0.000	0.000
211	B	289	GLY	0	0.026	0.027	40.395	0.001	0.001	0.000	0.000	0.000	0.000
212	B	290	GLN	0	-0.031	-0.028	44.052	0.003	0.003	0.000	0.000	0.000	0.000
213	B	291	ASP	-1	-0.907	-0.950	46.017	-0.052	-0.052	0.000	0.000	0.000	0.000
214	B	292	GLY	0	-0.039	-0.018	43.878	0.001	0.001	0.000	0.000	0.000	0.000
215	B	293	LEU	0	-0.023	-0.002	41.694	-0.002	-0.002	0.000	0.000	0.000	0.000
216	B	294	ILE	0	-0.003	-0.005	36.221	-0.003	-0.003	0.000	0.000	0.000	0.000
217	B	295	SER	0	-0.019	-0.016	37.419	0.002	0.002	0.000	0.000	0.000	0.000
218	B	296	PHE	0	-0.025	-0.018	28.879	-0.002	-0.002	0.000	0.000	0.000	0.000
219	B	297	LEU	0	-0.051	-0.019	32.648	0.005	0.005	0.000	0.000	0.000	0.000
220	B	298	GLU	-1	-0.851	-0.929	28.987	-0.148	-0.148	0.000	0.000	0.000	0.000
221	B	299	VAL	0	0.005	0.007	23.401	0.003	0.003	0.000	0.000	0.000	0.000
222	B	300	ASN	0	-0.018	0.015	24.607	-0.005	-0.005	0.000	0.000	0.000	0.000
223	B	301	THR	0	0.006	-0.045	19.371	-0.001	-0.001	0.000	0.000	0.000	0.000
224	B	302	ARG	1	0.848	0.935	18.922	0.171	0.171	0.000	0.000	0.000	0.000
225	B	303	LEU	0	0.022	0.013	19.271	0.018	0.018	0.000	0.000	0.000	0.000
226	B	304	GLN	0	0.005	-0.003	20.971	0.009	0.009	0.000	0.000	0.000	0.000
227	B	305	VAL	0	0.010	0.007	24.732	-0.002	-0.002	0.000	0.000	0.000	0.000
228	B	306	GLU	-1	-0.723	-0.856	27.095	-0.141	-0.141	0.000	0.000	0.000	0.000
229	B	307	HIS	0	-0.071	-0.046	23.842	0.007	0.007	0.000	0.000	0.000	0.000
230	B	308	PRO	0	0.061	0.033	26.207	0.005	0.005	0.000	0.000	0.000	0.000
231	B	309	VAL	0	0.010	0.013	27.990	0.008	0.008	0.000	0.000	0.000	0.000
232	B	310	THR	0	0.005	0.002	26.495	0.005	0.005	0.000	0.000	0.000	0.000
233	B	311	GLU	-1	-0.772	-0.850	23.093	-0.168	-0.168	0.000	0.000	0.000	0.000
234	B	312	GLU	-1	-0.881	-0.936	26.844	-0.084	-0.084	0.000	0.000	0.000	0.000
235	B	313	THR	0	-0.102	-0.045	30.267	0.007	0.007	0.000	0.000	0.000	0.000
236	B	314	ALA	0	-0.005	-0.006	26.765	0.008	0.008	0.000	0.000	0.000	0.000
237	B	315	GLY	0	-0.016	0.008	27.370	0.005	0.005	0.000	0.000	0.000	0.000
238	B	316	ILE	0	-0.040	-0.024	21.189	0.001	0.001	0.000	0.000	0.000	0.000
239	B	317	ASP	-1	-0.777	-0.869	20.281	-0.204	-0.204	0.000	0.000	0.000	0.000
240	B	318	LEU	0	0.023	-0.019	19.606	-0.021	-0.021	0.000	0.000	0.000	0.000
241	B	319	VAL	0	-0.003	0.007	16.782	-0.043	-0.043	0.000	0.000	0.000	0.000
242	B	320	LEU	0	0.006	-0.001	15.748	-0.069	-0.069	0.000	0.000	0.000	0.000
243	B	321	GLN	0	-0.042	-0.041	14.641	-0.074	-0.074	0.000	0.000	0.000	0.000
244	B	322	GLN	0	0.017	0.014	13.905	-0.033	-0.033	0.000	0.000	0.000	0.000
245	B	323	PHE	0	0.021	0.010	11.080	-0.153	-0.153	0.000	0.000	0.000	0.000
246	B	324	ARG	1	0.832	0.924	9.761	-0.095	-0.095	0.000	0.000	0.000	0.000
247	B	325	ILE	0	-0.025	-0.009	9.382	-0.103	-0.103	0.000	0.000	0.000	0.000
248	B	326	ALA	0	0.024	0.019	7.920	-0.101	-0.101	0.000	0.000	0.000	0.000
249	B	327	ASN	0	-0.062	-0.033	5.286	-1.172	-1.172	0.000	0.000	0.000	0.000
250	B	328	GLY	0	0.009	0.015	5.123	0.181	0.202	-0.001	-0.003	-0.016	0.000
251	B	329	GLU	-1	-0.848	-0.886	6.857	0.392	0.392	0.000	0.000	0.000	0.000
252	B	330	LYS	1	0.843	0.914	9.632	-0.072	-0.072	0.000	0.000	0.000	0.000
253	B	331	LEU	0	-0.019	-0.012	12.997	0.004	0.004	0.000	0.000	0.000	0.000
254	B	332	ASP	-1	-0.859	-0.920	15.850	-0.088	-0.088	0.000	0.000	0.000	0.000
255	B	333	ILE	0	-0.030	-0.001	17.659	0.018	0.018	0.000	0.000	0.000	0.000
256	B	334	THR	0	0.001	-0.018	20.491	-0.008	-0.008	0.000	0.000	0.000	0.000
257	B	335	GLU	-1	-0.990	-0.989	22.609	-0.034	-0.034	0.000	0.000	0.000	0.000
258	B	336	ASP	-1	-0.745	-0.869	25.341	-0.105	-0.105	0.000	0.000	0.000	0.000
259	B	337	PRO	0	-0.015	0.017	25.322	0.010	0.010	0.000	0.000	0.000	0.000
260	B	338	THR	0	-0.032	-0.021	28.145	0.000	0.000	0.000	0.000	0.000	0.000
261	B	339	PRO	0	-0.017	0.003	31.555	0.000	0.000	0.000	0.000	0.000	0.000
262	B	340	ARG	1	0.936	0.956	32.778	0.044	0.044	0.000	0.000	0.000	0.000
263	B	341	GLY	0	-0.003	0.003	34.631	-0.003	-0.003	0.000	0.000	0.000	0.000
264	B	342	HIS	0	-0.044	-0.046	36.502	0.000	0.000	0.000	0.000	0.000	0.000
265	B	343	ALA	0	0.002	-0.009	33.690	0.003	0.003	0.000	0.000	0.000	0.000
266	B	344	ILE	0	-0.041	-0.024	35.816	-0.002	-0.002	0.000	0.000	0.000	0.000
267	B	345	GLU	-1	-0.803	-0.926	30.831	-0.119	-0.119	0.000	0.000	0.000	0.000
268	B	346	PHE	0	-0.027	-0.024	35.039	0.003	0.003	0.000	0.000	0.000	0.000
269	B	347	ARG	1	0.854	0.908	30.528	0.120	0.120	0.000	0.000	0.000	0.000
270	B	348	ILE	0	-0.031	-0.006	35.576	0.007	0.007	0.000	0.000	0.000	0.000
271	B	349	ASN	0	0.026	0.000	35.823	-0.006	-0.006	0.000	0.000	0.000	0.000
272	B	350	GLY	0	0.025	-0.006	37.844	0.006	0.006	0.000	0.000	0.000	0.000
273	B	351	GLU	-1	-0.855	-0.905	38.428	-0.087	-0.087	0.000	0.000	0.000	0.000
274	B	352	ASP	-1	-0.754	-0.874	42.489	-0.051	-0.051	0.000	0.000	0.000	0.000
275	B	353	ALA	0	-0.002	-0.003	45.684	0.000	0.000	0.000	0.000	0.000	0.000
276	B	354	GLY	0	0.050	0.039	47.067	0.001	0.001	0.000	0.000	0.000	0.000
277	B	355	ARG	1	0.808	0.884	49.040	0.050	0.050	0.000	0.000	0.000	0.000
278	B	356	ASN	0	-0.011	-0.012	48.104	-0.004	-0.004	0.000	0.000	0.000	0.000
279	B	357	PHE	0	0.022	-0.008	42.993	-0.002	-0.002	0.000	0.000	0.000	0.000
280	B	358	LEU	0	-0.014	0.018	43.260	-0.003	-0.003	0.000	0.000	0.000	0.000
281	B	359	PRO	0	0.033	0.015	40.383	0.001	0.001	0.000	0.000	0.000	0.000
282	B	360	ALA	0	-0.035	-0.026	42.386	0.003	0.003	0.000	0.000	0.000	0.000
283	B	361	PRO	0	-0.009	-0.002	40.424	0.000	0.000	0.000	0.000	0.000	0.000
284	B	362	GLY	0	0.020	0.011	41.218	0.004	0.004	0.000	0.000	0.000	0.000
285	B	363	PRO	0	-0.013	0.003	41.065	-0.004	-0.004	0.000	0.000	0.000	0.000
286	B	364	VAL	0	0.040	0.018	38.025	0.001	0.001	0.000	0.000	0.000	0.000
287	B	365	THR	0	-0.018	-0.027	41.182	0.000	0.000	0.000	0.000	0.000	0.000
288	B	366	LYS	1	0.847	0.922	43.034	0.046	0.046	0.000	0.000	0.000	0.000
289	B	367	PHE	0	0.027	0.008	35.597	-0.001	-0.001	0.000	0.000	0.000	0.000
290	B	368	HIS	0	-0.045	-0.023	40.178	0.001	0.001	0.000	0.000	0.000	0.000
291	B	369	PRO	0	0.022	0.018	36.762	0.001	0.001	0.000	0.000	0.000	0.000
292	B	370	PRO	0	0.016	0.022	38.864	0.003	0.003	0.000	0.000	0.000	0.000
293	B	371	SER	0	-0.008	-0.014	38.431	-0.002	-0.002	0.000	0.000	0.000	0.000
294	B	372	GLY	0	0.052	0.024	39.035	0.003	0.003	0.000	0.000	0.000	0.000
295	B	373	PRO	0	-0.015	-0.026	38.955	-0.003	-0.003	0.000	0.000	0.000	0.000
296	B	374	GLY	0	0.040	0.006	37.807	0.000	0.000	0.000	0.000	0.000	0.000
297	B	375	VAL	0	-0.072	-0.005	36.807	-0.004	-0.004	0.000	0.000	0.000	0.000
298	B	376	ARG	1	0.797	0.874	25.849	0.126	0.126	0.000	0.000	0.000	0.000
299	B	377	VAL	0	-0.027	-0.020	32.910	-0.001	-0.001	0.000	0.000	0.000	0.000
300	B	378	ASP	-1	-0.801	-0.868	27.394	-0.128	-0.128	0.000	0.000	0.000	0.000
301	B	379	SER	0	-0.005	-0.024	29.987	-0.001	-0.001	0.000	0.000	0.000	0.000
302	B	380	GLY	0	0.033	0.008	29.205	-0.008	-0.008	0.000	0.000	0.000	0.000
303	B	381	VAL	0	-0.084	-0.034	30.058	0.001	0.001	0.000	0.000	0.000	0.000
304	B	382	GLU	-1	-0.868	-0.932	32.661	-0.073	-0.073	0.000	0.000	0.000	0.000
305	B	383	THR	0	0.003	-0.015	35.913	0.000	0.000	0.000	0.000	0.000	0.000
306	B	384	GLY	0	0.012	0.011	38.696	0.000	0.000	0.000	0.000	0.000	0.000
307	B	385	SER	0	0.009	0.025	35.322	-0.004	-0.004	0.000	0.000	0.000	0.000
308	B	386	VAL	0	-0.001	-0.015	36.488	0.004	0.004	0.000	0.000	0.000	0.000
309	B	387	ILE	0	0.003	0.020	35.595	-0.005	-0.005	0.000	0.000	0.000	0.000
310	B	388	GLY	0	0.043	0.016	36.787	0.005	0.005	0.000	0.000	0.000	0.000
311	B	389	GLY	0	-0.014	-0.025	37.236	-0.003	-0.003	0.000	0.000	0.000	0.000
312	B	390	GLN	0	-0.083	-0.048	32.411	0.004	0.004	0.000	0.000	0.000	0.000
313	B	391	PHE	0	-0.022	-0.013	29.464	-0.008	-0.008	0.000	0.000	0.000	0.000
314	B	392	ASP	-1	-0.889	-0.938	30.289	-0.123	-0.123	0.000	0.000	0.000	0.000
315	B	393	SER	0	-0.029	-0.041	33.159	0.001	0.001	0.000	0.000	0.000	0.000
316	B	394	MET	0	-0.026	0.005	29.636	0.008	0.008	0.000	0.000	0.000	0.000
317	B	395	LEU	0	-0.029	-0.003	33.002	-0.002	-0.002	0.000	0.000	0.000	0.000
318	B	396	ALA	0	-0.026	-0.029	32.223	-0.003	-0.003	0.000	0.000	0.000	0.000
319	B	397	LYS	1	0.813	0.922	27.136	0.149	0.149	0.000	0.000	0.000	0.000
320	B	398	LEU	0	-0.034	-0.011	33.302	0.002	0.002	0.000	0.000	0.000	0.000
321	B	399	ILE	0	0.011	0.000	30.570	0.000	0.000	0.000	0.000	0.000	0.000
322	B	400	VAL	0	-0.016	-0.013	34.523	0.004	0.004	0.000	0.000	0.000	0.000
323	B	401	HIS	0	0.002	0.004	34.684	0.000	0.000	0.000	0.000	0.000	0.000
324	B	402	GLY	0	0.005	-0.008	37.063	0.004	0.004	0.000	0.000	0.000	0.000
325	B	403	ALA	0	-0.020	-0.019	38.834	-0.002	-0.002	0.000	0.000	0.000	0.000
326	B	404	ASP	-1	-0.847	-0.918	40.601	-0.040	-0.040	0.000	0.000	0.000	0.000
327	B	405	ARG	1	0.801	0.854	41.503	0.056	0.056	0.000	0.000	0.000	0.000
328	B	406	ALA	0	0.008	0.012	42.385	-0.001	-0.001	0.000	0.000	0.000	0.000
329	B	407	GLU	-1	-0.811	-0.894	42.595	-0.039	-0.039	0.000	0.000	0.000	0.000
330	B	408	ALA	0	0.016	0.010	39.915	0.000	0.000	0.000	0.000	0.000	0.000
331	B	409	LEU	0	0.029	0.014	41.772	-0.001	-0.001	0.000	0.000	0.000	0.000
332	B	410	ALA	0	-0.050	-0.024	44.258	0.000	0.000	0.000	0.000	0.000	0.000
333	B	411	ARG	1	0.776	0.859	39.756	0.045	0.045	0.000	0.000	0.000	0.000
334	B	412	ALA	0	0.032	0.026	41.478	-0.001	-0.001	0.000	0.000	0.000	0.000
335	B	413	ARG	1	0.875	0.935	42.847	0.043	0.043	0.000	0.000	0.000	0.000
336	B	414	ARG	1	0.791	0.901	42.064	0.045	0.045	0.000	0.000	0.000	0.000
337	B	415	ALA	0	0.032	0.015	41.020	0.001	0.001	0.000	0.000	0.000	0.000
338	B	416	LEU	0	0.033	0.006	41.138	-0.001	-0.001	0.000	0.000	0.000	0.000
339	B	417	ASN	0	-0.093	-0.030	43.903	0.000	0.000	0.000	0.000	0.000	0.000
340	B	418	GLU	-1	-0.872	-0.940	43.698	-0.043	-0.043	0.000	0.000	0.000	0.000
341	B	419	PHE	0	-0.008	0.008	37.277	0.000	0.000	0.000	0.000	0.000	0.000
342	B	420	GLY	0	-0.017	0.005	43.141	0.001	0.001	0.000	0.000	0.000	0.000
343	B	421	VAL	0	-0.022	-0.018	40.607	-0.002	-0.002	0.000	0.000	0.000	0.000
344	B	422	GLU	-1	-0.862	-0.925	43.411	-0.042	-0.042	0.000	0.000	0.000	0.000
345	B	423	GLY	0	-0.001	-0.005	44.265	-0.001	-0.001	0.000	0.000	0.000	0.000
346	B	424	LEU	0	-0.041	-0.013	40.326	0.000	0.000	0.000	0.000	0.000	0.000
347	B	425	ALA	0	0.004	0.010	45.031	0.001	0.001	0.000	0.000	0.000	0.000
348	B	426	THR	0	0.014	0.003	40.922	-0.003	-0.003	0.000	0.000	0.000	0.000
349	B	427	VAL	0	0.010	0.010	39.949	0.004	0.004	0.000	0.000	0.000	0.000
350	B	428	ILE	0	0.037	0.023	41.144	0.001	0.001	0.000	0.000	0.000	0.000
351	B	429	PRO	0	-0.005	-0.006	43.761	0.002	0.002	0.000	0.000	0.000	0.000
352	B	430	PHE	0	0.041	0.012	41.667	0.002	0.002	0.000	0.000	0.000	0.000
353	B	431	HIS	0	0.003	-0.011	39.193	0.004	0.004	0.000	0.000	0.000	0.000
354	B	432	ARG	1	0.860	0.912	43.891	0.050	0.050	0.000	0.000	0.000	0.000
355	B	433	ALA	0	-0.012	0.002	46.925	0.002	0.002	0.000	0.000	0.000	0.000
356	B	434	VAL	0	0.014	0.013	43.422	0.002	0.002	0.000	0.000	0.000	0.000
357	B	435	VAL	0	-0.006	0.002	43.527	0.001	0.001	0.000	0.000	0.000	0.000
358	B	436	SER	0	-0.053	-0.035	46.197	0.002	0.002	0.000	0.000	0.000	0.000
359	B	437	ASP	-1	-0.816	-0.900	48.871	-0.044	-0.044	0.000	0.000	0.000	0.000
360	B	438	PRO	0	0.012	-0.014	49.601	-0.001	-0.001	0.000	0.000	0.000	0.000
361	B	439	ALA	0	0.032	0.037	49.509	0.000	0.000	0.000	0.000	0.000	0.000
362	B	440	PHE	0	0.030	0.011	40.933	-0.002	-0.002	0.000	0.000	0.000	0.000
363	B	441	ILE	0	-0.054	-0.022	45.897	-0.001	-0.001	0.000	0.000	0.000	0.000
364	B	442	GLY	0	-0.025	-0.010	47.856	-0.001	-0.001	0.000	0.000	0.000	0.000
365	B	443	ASP	-1	-0.915	-0.955	49.537	-0.035	-0.035	0.000	0.000	0.000	0.000
366	B	444	ALA	0	-0.030	-0.024	49.696	-0.001	-0.001	0.000	0.000	0.000	0.000
367	B	445	ASN	0	-0.125	-0.089	49.473	0.001	0.001	0.000	0.000	0.000	0.000
368	B	446	GLY	0	0.052	0.022	46.643	-0.002	-0.002	0.000	0.000	0.000	0.000
369	B	447	PHE	0	-0.038	0.002	41.335	0.002	0.002	0.000	0.000	0.000	0.000
370	B	448	SER	0	0.014	0.001	47.581	0.000	0.000	0.000	0.000	0.000	0.000
371	B	449	VAL	0	-0.017	0.014	43.225	0.000	0.000	0.000	0.000	0.000	0.000
372	B	450	HIS	0	-0.020	-0.040	43.072	-0.003	-0.003	0.000	0.000	0.000	0.000
373	B	451	THR	0	0.015	0.007	39.230	0.001	0.001	0.000	0.000	0.000	0.000
374	B	452	ARG	1	0.871	0.933	41.860	0.062	0.062	0.000	0.000	0.000	0.000
375	B	453	TRP	0	-0.006	0.030	45.002	0.001	0.001	0.000	0.000	0.000	0.000
376	B	454	ILE	0	0.040	0.017	42.154	0.003	0.003	0.000	0.000	0.000	0.000
377	B	455	GLU	-1	-0.824	-0.887	46.041	-0.063	-0.063	0.000	0.000	0.000	0.000
378	B	456	THR	0	-0.098	-0.078	47.736	0.002	0.002	0.000	0.000	0.000	0.000
379	B	457	GLU	-1	-0.812	-0.881	49.852	-0.048	-0.048	0.000	0.000	0.000	0.000
380	B	458	TRP	0	-0.014	0.016	48.170	0.001	0.001	0.000	0.000	0.000	0.000
381	B	459	ASN	0	0.004	-0.001	50.694	0.000	0.000	0.000	0.000	0.000	0.000
382	B	460	ASN	0	-0.013	-0.016	50.245	0.001	0.001	0.000	0.000	0.000	0.000
383	B	461	THR	0	-0.013	-0.008	52.484	0.001	0.001	0.000	0.000	0.000	0.000
384	B	462	ILE	0	-0.075	-0.030	49.037	0.001	0.001	0.000	0.000	0.000	0.000
385	B	463	GLU	-1	-0.912	-0.956	52.333	-0.037	-0.037	0.000	0.000	0.000	0.000
386	B	464	PRO	0	-0.076	-0.038	51.585	-0.002	-0.002	0.000	0.000	0.000	0.000
387	B	465	PHE	0	-0.025	0.015	48.160	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)