FMO DATABASE

FMODB ID: R5GK8

Calculation Name: 4IU9-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4IU9

Chain ID: B

ChEMBL ID:

UniProt ID: P37758

Base Structure: X-ray

Registration Date: 2023-06-19

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	433
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7540588.493784
FMO2-HF: Nuclear repulsion	7378614.445946
FMO2-HF: Total energy	-161974.047837
FMO2-MP2: Total energy	-162447.830252

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:12:LEU)

Summations of interaction energy for fragment #1(B:12:LEU)

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.
-9.247	-3.98	3.595	-3.568	-5.29	-0.02

Interaction energy analysis for fragmet #1(B:12:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.004 / q_NPA : -0.007

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	14	ARG	1	0.864	0.891	2.768	-0.634	1.974	0.575	-1.070	-2.113	0.000
4	B	15	ASP	-1	-0.813	-0.876	3.797	-0.674	-0.543	0.021	0.010	-0.162	0.000
5	B	16	TRP	0	-0.058	-0.019	6.378	0.252	0.252	0.000	0.000	0.000	0.000
6	B	17	LYS	1	0.902	0.930	8.039	0.057	0.057	0.000	0.000	0.000	0.000
7	B	18	PRO	0	0.003	0.006	11.288	0.010	0.010	0.000	0.000	0.000	0.000
8	B	19	GLU	-1	-0.799	-0.905	13.957	0.041	0.041	0.000	0.000	0.000	0.000
9	B	20	ASN	0	0.032	0.032	16.285	0.018	0.018	0.000	0.000	0.000	0.000
10	B	21	PRO	0	0.073	0.022	17.654	0.019	0.019	0.000	0.000	0.000	0.000
11	B	22	ALA	0	0.057	0.042	19.783	0.021	0.021	0.000	0.000	0.000	0.000
12	B	23	PHE	0	0.013	0.017	9.829	0.028	0.028	0.000	0.000	0.000	0.000
13	B	24	TRP	0	-0.008	-0.016	15.250	0.052	0.052	0.000	0.000	0.000	0.000
14	B	25	GLU	-1	-0.833	-0.917	16.569	0.202	0.202	0.000	0.000	0.000	0.000
15	B	26	ASN	0	0.003	0.019	18.120	0.023	0.023	0.000	0.000	0.000	0.000
16	B	27	LYS	1	0.951	0.963	11.764	-0.287	-0.287	0.000	0.000	0.000	0.000
17	B	28	GLY	0	0.026	0.016	12.752	0.083	0.083	0.000	0.000	0.000	0.000
18	B	29	LYS	1	0.840	0.892	13.667	-0.074	-0.074	0.000	0.000	0.000	0.000
19	B	30	HIS	0	-0.003	-0.006	14.698	0.050	0.050	0.000	0.000	0.000	0.000
20	B	31	ILE	0	0.011	0.017	8.802	0.059	0.059	0.000	0.000	0.000	0.000
21	B	32	ALA	0	0.014	0.024	11.961	0.130	0.130	0.000	0.000	0.000	0.000
22	B	33	ARG	1	0.941	0.966	13.462	-0.279	-0.279	0.000	0.000	0.000	0.000
23	B	34	ARG	1	0.897	0.948	8.729	-1.504	-1.504	0.000	0.000	0.000	0.000
24	B	35	ASN	0	-0.001	-0.027	9.023	0.122	0.122	0.000	0.000	0.000	0.000
25	B	36	LEU	0	-0.003	0.000	12.636	-0.051	-0.051	0.000	0.000	0.000	0.000
26	B	37	TRP	0	0.033	0.008	16.099	-0.043	-0.043	0.000	0.000	0.000	0.000
27	B	38	ILE	0	0.019	0.027	13.683	-0.047	-0.047	0.000	0.000	0.000	0.000
28	B	39	SER	0	0.004	-0.010	14.471	-0.043	-0.043	0.000	0.000	0.000	0.000
29	B	40	VAL	0	-0.009	-0.010	16.104	-0.052	-0.052	0.000	0.000	0.000	0.000
30	B	41	SER	0	-0.032	-0.016	18.757	-0.049	-0.049	0.000	0.000	0.000	0.000
31	B	42	CYS	0	-0.011	-0.004	15.817	-0.027	-0.027	0.000	0.000	0.000	0.000
32	B	43	LEU	0	-0.029	-0.004	19.273	-0.045	-0.045	0.000	0.000	0.000	0.000
33	B	44	LEU	0	0.007	0.010	21.076	-0.031	-0.031	0.000	0.000	0.000	0.000
34	B	45	LEU	0	0.042	0.014	21.534	-0.025	-0.025	0.000	0.000	0.000	0.000
35	B	46	ALA	0	-0.019	-0.006	21.883	-0.020	-0.020	0.000	0.000	0.000	0.000
36	B	47	PHE	0	-0.006	-0.018	23.991	-0.024	-0.024	0.000	0.000	0.000	0.000
37	B	48	CYS	0	-0.106	-0.024	26.978	-0.015	-0.015	0.000	0.000	0.000	0.000
38	B	49	VAL	0	0.046	0.006	25.806	-0.013	-0.013	0.000	0.000	0.000	0.000
39	B	50	TRP	0	-0.091	-0.013	27.338	-0.010	-0.010	0.000	0.000	0.000	0.000
40	B	51	MET	0	0.038	0.008	29.141	-0.008	-0.008	0.000	0.000	0.000	0.000
41	B	52	LEU	0	0.014	0.028	31.085	-0.008	-0.008	0.000	0.000	0.000	0.000
42	B	53	PHE	0	0.082	0.014	33.363	-0.005	-0.005	0.000	0.000	0.000	0.000
43	B	54	SER	0	-0.050	-0.021	35.854	-0.005	-0.005	0.000	0.000	0.000	0.000
44	B	55	ALA	0	0.018	0.012	37.159	-0.004	-0.004	0.000	0.000	0.000	0.000
45	B	56	VAL	0	-0.007	0.004	36.556	-0.002	-0.002	0.000	0.000	0.000	0.000
46	B	57	THR	0	0.028	0.003	39.586	-0.003	-0.003	0.000	0.000	0.000	0.000
47	B	58	VAL	0	-0.005	-0.008	42.234	-0.004	-0.004	0.000	0.000	0.000	0.000
48	B	59	ASN	0	-0.014	-0.029	41.639	-0.005	-0.005	0.000	0.000	0.000	0.000
49	B	60	LEU	0	0.029	0.039	41.471	-0.002	-0.002	0.000	0.000	0.000	0.000
50	B	61	ASN	0	-0.015	-0.032	44.453	0.000	0.000	0.000	0.000	0.000	0.000
51	B	62	LYS	1	0.851	0.935	46.363	-0.065	-0.065	0.000	0.000	0.000	0.000
52	B	63	ILE	0	-0.041	-0.025	44.029	0.000	0.000	0.000	0.000	0.000	0.000
53	B	64	GLY	0	0.031	0.015	47.322	-0.001	-0.001	0.000	0.000	0.000	0.000
54	B	65	PHE	0	-0.039	0.000	43.222	-0.002	-0.002	0.000	0.000	0.000	0.000
55	B	66	ASN	0	0.004	-0.011	48.298	-0.001	-0.001	0.000	0.000	0.000	0.000
56	B	67	PHE	0	-0.008	0.011	44.126	-0.002	-0.002	0.000	0.000	0.000	0.000
57	B	68	THR	0	0.035	0.000	48.528	0.000	0.000	0.000	0.000	0.000	0.000
58	B	69	THR	0	0.024	-0.006	48.078	0.002	0.002	0.000	0.000	0.000	0.000
59	B	70	ASP	-1	-0.816	-0.891	47.170	0.043	0.043	0.000	0.000	0.000	0.000
60	B	71	GLN	0	0.019	0.021	45.078	0.003	0.003	0.000	0.000	0.000	0.000
61	B	72	LEU	0	0.006	-0.004	43.405	0.004	0.004	0.000	0.000	0.000	0.000
62	B	73	PHE	0	0.003	-0.010	42.346	0.004	0.004	0.000	0.000	0.000	0.000
63	B	74	LEU	0	0.000	0.013	40.946	0.003	0.003	0.000	0.000	0.000	0.000
64	B	75	LEU	0	-0.028	-0.020	38.722	0.003	0.003	0.000	0.000	0.000	0.000
65	B	76	THR	0	-0.076	-0.036	37.382	0.004	0.004	0.000	0.000	0.000	0.000
66	B	77	ALA	0	0.006	0.017	36.715	0.004	0.004	0.000	0.000	0.000	0.000
67	B	78	LEU	0	-0.002	-0.016	35.696	0.002	0.002	0.000	0.000	0.000	0.000
68	B	79	PRO	0	0.016	0.018	31.562	0.001	0.001	0.000	0.000	0.000	0.000
69	B	80	SER	0	-0.014	-0.006	30.936	0.008	0.008	0.000	0.000	0.000	0.000
70	B	81	VAL	0	0.018	0.015	31.670	0.001	0.001	0.000	0.000	0.000	0.000
71	B	82	SER	0	0.013	0.017	28.448	-0.004	-0.004	0.000	0.000	0.000	0.000
72	B	83	GLY	0	-0.004	0.003	27.044	0.004	0.004	0.000	0.000	0.000	0.000
73	B	84	ALA	0	-0.050	-0.038	26.943	0.005	0.005	0.000	0.000	0.000	0.000
74	B	85	LEU	0	-0.016	0.003	28.200	-0.002	-0.002	0.000	0.000	0.000	0.000
75	B	86	LEU	0	0.025	0.015	23.873	-0.004	-0.004	0.000	0.000	0.000	0.000
76	B	87	ARG	1	0.805	0.899	22.858	-0.121	-0.121	0.000	0.000	0.000	0.000
77	B	88	VAL	0	0.029	0.017	21.882	0.008	0.008	0.000	0.000	0.000	0.000
78	B	89	PRO	0	0.044	0.018	20.934	0.000	0.000	0.000	0.000	0.000	0.000
79	B	90	TYR	0	0.051	0.014	18.533	-0.005	-0.005	0.000	0.000	0.000	0.000
80	B	91	SER	0	-0.060	-0.021	17.017	0.019	0.019	0.000	0.000	0.000	0.000
81	B	92	PHE	0	-0.041	-0.032	16.234	0.002	0.002	0.000	0.000	0.000	0.000
82	B	93	MET	0	0.034	0.030	14.891	-0.034	-0.034	0.000	0.000	0.000	0.000
83	B	94	VAL	0	-0.004	0.002	11.249	0.011	0.011	0.000	0.000	0.000	0.000
84	B	95	PRO	0	-0.063	-0.038	9.682	0.055	0.055	0.000	0.000	0.000	0.000
85	B	96	ILE	0	-0.002	0.026	9.483	-0.098	-0.098	0.000	0.000	0.000	0.000
86	B	97	PHE	0	-0.003	-0.003	9.275	-0.064	-0.064	0.000	0.000	0.000	0.000
87	B	98	GLY	0	0.014	0.016	6.700	0.039	0.039	0.000	0.000	0.000	0.000
88	B	99	GLY	0	0.012	-0.015	7.360	0.005	0.005	0.000	0.000	0.000	0.000
89	B	100	ARG	1	0.745	0.903	4.672	-2.057	-1.996	-0.001	-0.001	-0.058	0.000
90	B	101	ARG	1	0.926	0.944	6.281	-0.454	-0.454	0.000	0.000	0.000	0.000
91	B	102	TRP	0	0.022	0.014	9.428	-0.123	-0.123	0.000	0.000	0.000	0.000
92	B	103	THR	0	0.001	-0.017	11.764	-0.121	-0.121	0.000	0.000	0.000	0.000
93	B	104	VAL	0	0.007	0.013	10.712	-0.058	-0.058	0.000	0.000	0.000	0.000
94	B	105	PHE	0	0.032	0.021	13.497	-0.070	-0.070	0.000	0.000	0.000	0.000
95	B	106	SER	0	-0.021	-0.021	15.619	-0.046	-0.046	0.000	0.000	0.000	0.000
96	B	107	THR	0	-0.033	-0.021	16.559	-0.024	-0.024	0.000	0.000	0.000	0.000
97	B	108	ALA	0	0.043	0.014	17.514	-0.030	-0.030	0.000	0.000	0.000	0.000
98	B	109	ILE	0	-0.014	-0.008	19.297	-0.028	-0.028	0.000	0.000	0.000	0.000
99	B	110	LEU	0	0.003	0.007	21.626	-0.021	-0.021	0.000	0.000	0.000	0.000
100	B	111	ILE	0	0.028	0.013	21.937	-0.014	-0.014	0.000	0.000	0.000	0.000
101	B	112	ILE	0	0.010	0.023	24.043	-0.014	-0.014	0.000	0.000	0.000	0.000
102	B	113	PRO	0	-0.005	-0.003	26.323	-0.010	-0.010	0.000	0.000	0.000	0.000
103	B	114	CYS	0	-0.045	-0.013	27.139	-0.005	-0.005	0.000	0.000	0.000	0.000
104	B	115	VAL	0	0.033	0.002	29.003	-0.007	-0.007	0.000	0.000	0.000	0.000
105	B	116	TRP	0	0.025	0.013	30.807	-0.008	-0.008	0.000	0.000	0.000	0.000
106	B	117	LEU	0	0.017	0.000	32.701	-0.007	-0.007	0.000	0.000	0.000	0.000
107	B	118	GLY	0	0.020	0.006	33.913	-0.005	-0.005	0.000	0.000	0.000	0.000
108	B	119	ILE	0	-0.004	-0.006	33.682	-0.005	-0.005	0.000	0.000	0.000	0.000
109	B	120	ALA	0	-0.036	-0.020	36.886	-0.005	-0.005	0.000	0.000	0.000	0.000
110	B	121	VAL	0	-0.026	-0.022	38.511	-0.005	-0.005	0.000	0.000	0.000	0.000
111	B	122	GLN	0	0.025	0.036	39.484	-0.001	-0.001	0.000	0.000	0.000	0.000
112	B	123	ASN	0	0.014	0.004	41.982	-0.005	-0.005	0.000	0.000	0.000	0.000
113	B	124	PRO	0	0.029	0.009	44.131	0.000	0.000	0.000	0.000	0.000	0.000
114	B	125	ASN	0	0.005	0.001	46.512	-0.002	-0.002	0.000	0.000	0.000	0.000
115	B	126	THR	0	-0.031	0.002	41.269	-0.002	-0.002	0.000	0.000	0.000	0.000
116	B	127	PRO	0	0.027	0.010	43.307	0.000	0.000	0.000	0.000	0.000	0.000
117	B	128	PHE	0	0.049	0.006	42.613	0.003	0.003	0.000	0.000	0.000	0.000
118	B	129	GLY	0	0.010	0.002	41.315	0.003	0.003	0.000	0.000	0.000	0.000
119	B	130	ILE	0	0.003	0.004	37.505	0.002	0.002	0.000	0.000	0.000	0.000
120	B	131	PHE	0	0.041	0.011	37.094	0.005	0.005	0.000	0.000	0.000	0.000
121	B	132	ILE	0	0.004	0.015	37.064	0.005	0.005	0.000	0.000	0.000	0.000
122	B	133	VAL	0	0.001	0.000	34.038	0.004	0.004	0.000	0.000	0.000	0.000
123	B	134	ILE	0	0.002	0.008	32.647	0.006	0.006	0.000	0.000	0.000	0.000
124	B	135	ALA	0	0.024	0.014	32.271	0.009	0.009	0.000	0.000	0.000	0.000
125	B	136	LEU	0	0.004	-0.012	31.848	0.006	0.006	0.000	0.000	0.000	0.000
126	B	137	LEU	0	-0.032	-0.012	27.514	0.007	0.007	0.000	0.000	0.000	0.000
127	B	138	CYS	0	-0.023	-0.015	27.661	0.012	0.012	0.000	0.000	0.000	0.000
128	B	139	GLY	0	0.013	-0.007	28.272	0.010	0.010	0.000	0.000	0.000	0.000
129	B	140	PHE	0	-0.030	-0.010	23.642	0.003	0.003	0.000	0.000	0.000	0.000
130	B	141	ALA	0	-0.002	0.014	23.613	0.013	0.013	0.000	0.000	0.000	0.000
131	B	142	GLY	0	0.049	0.009	24.193	0.013	0.013	0.000	0.000	0.000	0.000
132	B	143	ALA	0	-0.031	-0.015	22.603	-0.003	-0.003	0.000	0.000	0.000	0.000
133	B	144	ASN	0	0.018	-0.009	19.470	-0.012	-0.012	0.000	0.000	0.000	0.000
134	B	145	PHE	0	0.023	0.017	19.158	0.031	0.031	0.000	0.000	0.000	0.000
135	B	146	ALA	0	0.012	0.011	20.060	0.013	0.013	0.000	0.000	0.000	0.000
136	B	147	SER	0	0.002	0.007	15.513	-0.009	-0.009	0.000	0.000	0.000	0.000
137	B	148	SER	0	0.011	0.007	15.353	0.021	0.021	0.000	0.000	0.000	0.000
138	B	149	MET	0	-0.037	-0.018	16.007	0.039	0.039	0.000	0.000	0.000	0.000
139	B	150	GLY	0	0.038	0.023	16.525	-0.012	-0.012	0.000	0.000	0.000	0.000
140	B	151	ASN	0	0.016	0.014	10.267	-0.006	-0.006	0.000	0.000	0.000	0.000
141	B	152	ILE	0	-0.008	0.002	12.358	0.034	0.034	0.000	0.000	0.000	0.000
142	B	153	SER	0	-0.039	-0.029	14.298	-0.022	-0.022	0.000	0.000	0.000	0.000
143	B	154	PHE	0	0.023	0.005	10.399	-0.049	-0.049	0.000	0.000	0.000	0.000
144	B	155	PHE	0	-0.021	0.003	7.695	-0.077	-0.077	0.000	0.000	0.000	0.000
145	B	156	PHE	0	0.027	-0.002	12.395	-0.015	-0.015	0.000	0.000	0.000	0.000
146	B	157	PRO	0	0.008	0.023	15.785	-0.029	-0.029	0.000	0.000	0.000	0.000
147	B	158	LYS	1	0.919	0.935	17.450	-0.064	-0.064	0.000	0.000	0.000	0.000
148	B	159	ALA	0	-0.004	0.002	19.460	0.002	0.002	0.000	0.000	0.000	0.000
149	B	160	LYS	1	0.898	0.947	20.086	-0.151	-0.151	0.000	0.000	0.000	0.000
150	B	161	GLN	0	0.029	0.021	16.303	0.000	0.000	0.000	0.000	0.000	0.000
151	B	162	GLY	0	0.023	0.026	20.233	0.012	0.012	0.000	0.000	0.000	0.000
152	B	163	SER	0	0.043	0.013	23.349	0.002	0.002	0.000	0.000	0.000	0.000
153	B	164	ALA	0	-0.003	0.010	18.460	0.007	0.007	0.000	0.000	0.000	0.000
154	B	165	LEU	0	0.021	0.004	18.605	0.021	0.021	0.000	0.000	0.000	0.000
155	B	166	GLY	0	0.018	0.011	21.322	0.000	0.000	0.000	0.000	0.000	0.000
156	B	167	ILE	0	-0.011	-0.004	21.885	-0.002	-0.002	0.000	0.000	0.000	0.000
157	B	168	ASN	0	0.015	0.005	18.192	0.039	0.039	0.000	0.000	0.000	0.000
158	B	169	GLY	0	0.021	0.001	20.958	0.001	0.001	0.000	0.000	0.000	0.000
159	B	170	GLY	0	-0.037	-0.010	23.495	-0.011	-0.011	0.000	0.000	0.000	0.000
160	B	171	LEU	0	0.009	-0.009	23.467	-0.008	-0.008	0.000	0.000	0.000	0.000
161	B	172	GLY	0	0.034	0.021	23.678	0.000	0.000	0.000	0.000	0.000	0.000
162	B	173	ASN	0	-0.001	-0.006	24.361	-0.014	-0.014	0.000	0.000	0.000	0.000
163	B	174	LEU	0	0.029	0.014	27.763	-0.012	-0.012	0.000	0.000	0.000	0.000
164	B	175	GLY	0	0.012	0.009	27.769	-0.006	-0.006	0.000	0.000	0.000	0.000
165	B	176	VAL	0	-0.002	-0.006	28.623	-0.006	-0.006	0.000	0.000	0.000	0.000
166	B	177	SER	0	-0.034	-0.010	31.759	-0.007	-0.007	0.000	0.000	0.000	0.000
167	B	178	VAL	0	0.046	0.017	29.573	-0.005	-0.005	0.000	0.000	0.000	0.000
168	B	179	MET	0	-0.025	0.016	31.240	-0.008	-0.008	0.000	0.000	0.000	0.000
169	B	180	GLN	0	-0.047	-0.043	32.962	-0.007	-0.007	0.000	0.000	0.000	0.000
170	B	181	LEU	0	-0.032	0.002	35.616	-0.007	-0.007	0.000	0.000	0.000	0.000
171	B	182	VAL	0	0.000	-0.018	32.183	-0.004	-0.004	0.000	0.000	0.000	0.000
172	B	183	ALA	0	-0.006	0.000	35.124	-0.004	-0.004	0.000	0.000	0.000	0.000
173	B	184	PRO	0	-0.017	-0.023	36.606	-0.004	-0.004	0.000	0.000	0.000	0.000
174	B	185	LEU	0	0.004	0.014	38.166	-0.004	-0.004	0.000	0.000	0.000	0.000
175	B	186	VAL	0	-0.006	-0.008	35.397	-0.003	-0.003	0.000	0.000	0.000	0.000
176	B	187	ILE	0	-0.025	-0.002	38.521	-0.001	-0.001	0.000	0.000	0.000	0.000
177	B	188	PHE	0	-0.022	0.005	40.688	-0.004	-0.004	0.000	0.000	0.000	0.000
178	B	189	VAL	0	0.056	0.033	40.332	-0.002	-0.002	0.000	0.000	0.000	0.000
179	B	190	PRO	0	0.041	0.027	41.002	0.003	0.003	0.000	0.000	0.000	0.000
180	B	191	VAL	0	-0.042	-0.029	35.411	0.000	0.000	0.000	0.000	0.000	0.000
181	B	192	PHE	0	0.035	-0.001	32.326	0.004	0.004	0.000	0.000	0.000	0.000
182	B	193	ALA	0	0.036	0.026	37.942	-0.002	-0.002	0.000	0.000	0.000	0.000
183	B	194	PHE	0	-0.029	-0.016	34.784	-0.003	-0.003	0.000	0.000	0.000	0.000
184	B	195	LEU	0	-0.048	-0.020	34.308	0.000	0.000	0.000	0.000	0.000	0.000
185	B	196	GLY	0	0.013	0.015	38.719	-0.001	-0.001	0.000	0.000	0.000	0.000
186	B	197	VAL	0	-0.083	-0.031	37.598	-0.001	-0.001	0.000	0.000	0.000	0.000
187	B	198	ASN	0	0.012	-0.003	40.825	-0.002	-0.002	0.000	0.000	0.000	0.000
188	B	199	GLY	0	0.014	0.002	43.216	0.004	0.004	0.000	0.000	0.000	0.000
189	B	200	VAL	0	-0.024	0.005	45.799	-0.003	-0.003	0.000	0.000	0.000	0.000
190	B	201	PRO	0	0.004	0.010	48.917	0.002	0.002	0.000	0.000	0.000	0.000
191	B	202	GLN	0	-0.006	-0.027	47.657	-0.001	-0.001	0.000	0.000	0.000	0.000
192	B	203	ALA	0	0.020	0.000	52.522	-0.001	-0.001	0.000	0.000	0.000	0.000
193	B	204	ASP	-1	-0.902	-0.956	53.182	0.049	0.049	0.000	0.000	0.000	0.000
194	B	205	GLY	0	0.006	0.020	53.223	0.001	0.001	0.000	0.000	0.000	0.000
195	B	206	SER	0	-0.042	-0.027	48.955	0.003	0.003	0.000	0.000	0.000	0.000
196	B	207	VAL	0	-0.020	-0.013	46.518	-0.001	-0.001	0.000	0.000	0.000	0.000
197	B	208	MET	0	-0.026	0.017	43.968	0.004	0.004	0.000	0.000	0.000	0.000
198	B	209	SER	0	0.020	-0.006	41.135	-0.003	-0.003	0.000	0.000	0.000	0.000
199	B	210	LEU	0	-0.043	-0.028	39.959	0.006	0.006	0.000	0.000	0.000	0.000
200	B	211	ALA	0	0.072	0.034	37.275	0.004	0.004	0.000	0.000	0.000	0.000
201	B	212	ASN	0	-0.030	-0.030	35.743	0.007	0.007	0.000	0.000	0.000	0.000
202	B	213	ALA	0	-0.007	-0.003	34.543	0.008	0.008	0.000	0.000	0.000	0.000
203	B	214	ALA	0	-0.035	-0.008	32.414	0.007	0.007	0.000	0.000	0.000	0.000
204	B	215	TRP	0	0.002	-0.017	30.857	0.011	0.011	0.000	0.000	0.000	0.000
205	B	216	ILE	0	0.011	0.012	30.312	0.010	0.010	0.000	0.000	0.000	0.000
206	B	217	TRP	0	0.001	-0.009	27.029	0.018	0.018	0.000	0.000	0.000	0.000
207	B	218	VAL	0	0.007	0.019	25.732	0.021	0.021	0.000	0.000	0.000	0.000
208	B	219	PRO	0	0.036	0.008	24.546	0.020	0.020	0.000	0.000	0.000	0.000
209	B	220	LEU	0	0.007	0.012	23.641	0.025	0.025	0.000	0.000	0.000	0.000
210	B	221	LEU	0	0.026	0.009	21.495	0.036	0.036	0.000	0.000	0.000	0.000
211	B	222	ALA	0	0.023	0.036	19.838	0.042	0.042	0.000	0.000	0.000	0.000
212	B	223	ILE	0	0.015	0.003	18.876	0.043	0.043	0.000	0.000	0.000	0.000
213	B	224	ALA	0	0.012	0.005	18.030	0.057	0.057	0.000	0.000	0.000	0.000
214	B	225	THR	0	-0.014	-0.028	15.500	0.085	0.085	0.000	0.000	0.000	0.000
215	B	226	ILE	0	0.006	0.002	14.097	0.099	0.099	0.000	0.000	0.000	0.000
216	B	227	ALA	0	0.020	0.024	13.614	0.104	0.104	0.000	0.000	0.000	0.000
217	B	228	ALA	0	0.003	-0.010	12.198	0.162	0.162	0.000	0.000	0.000	0.000
218	B	229	TRP	0	0.006	-0.020	8.539	0.403	0.403	0.000	0.000	0.000	0.000
219	B	230	SER	0	-0.030	-0.020	8.802	0.225	0.225	0.000	0.000	0.000	0.000
220	B	231	GLY	0	0.017	0.022	10.124	0.106	0.106	0.000	0.000	0.000	0.000
221	B	232	MET	0	-0.060	-0.011	9.207	-0.061	-0.061	0.000	0.000	0.000	0.000
222	B	233	ASN	0	0.014	0.005	4.645	-0.961	-0.822	-0.001	-0.023	-0.114	0.000
223	B	234	ASP	-1	-0.757	-0.870	2.840	-0.421	0.427	0.129	-0.325	-0.651	0.001
224	B	235	ILE	0	-0.024	-0.027	2.349	-2.242	-0.848	2.873	-2.156	-2.111	-0.021
225	B	236	ALA	0	-0.003	0.011	4.865	-0.500	-0.414	-0.001	-0.003	-0.081	0.000
226	B	237	SER	0	0.013	-0.007	7.622	-0.007	-0.007	0.000	0.000	0.000	0.000
227	B	238	SER	0	-0.005	0.014	10.022	-0.004	-0.004	0.000	0.000	0.000	0.000
228	B	239	ARG	1	0.918	0.930	12.356	-0.002	-0.002	0.000	0.000	0.000	0.000
229	B	240	ALA	0	0.027	0.040	15.717	-0.019	-0.019	0.000	0.000	0.000	0.000
230	B	241	SER	0	0.011	-0.023	16.071	0.020	0.020	0.000	0.000	0.000	0.000
231	B	242	ILE	0	-0.004	0.006	19.111	-0.010	-0.010	0.000	0.000	0.000	0.000
232	B	243	ALA	0	0.021	0.022	21.558	0.002	0.002	0.000	0.000	0.000	0.000
233	B	244	ASP	-1	-0.821	-0.916	21.989	-0.011	-0.011	0.000	0.000	0.000	0.000
234	B	245	GLN	0	-0.001	-0.001	22.223	0.005	0.005	0.000	0.000	0.000	0.000
235	B	246	LEU	0	0.000	-0.001	25.040	0.007	0.007	0.000	0.000	0.000	0.000
236	B	247	PRO	0	0.023	0.005	26.903	0.004	0.004	0.000	0.000	0.000	0.000
237	B	248	VAL	0	-0.045	-0.005	26.302	0.003	0.003	0.000	0.000	0.000	0.000
238	B	249	LEU	0	-0.029	-0.008	28.504	0.004	0.004	0.000	0.000	0.000	0.000
239	B	250	GLN	0	0.017	0.015	30.973	0.001	0.001	0.000	0.000	0.000	0.000
240	B	251	ARG	1	0.900	0.962	32.821	-0.019	-0.019	0.000	0.000	0.000	0.000
241	B	252	LEU	0	0.077	0.017	35.405	0.004	0.004	0.000	0.000	0.000	0.000
242	B	253	HIS	0	0.015	0.004	36.682	0.001	0.001	0.000	0.000	0.000	0.000
243	B	254	LEU	0	-0.002	0.006	30.189	0.004	0.004	0.000	0.000	0.000	0.000
244	B	255	TRP	0	-0.008	0.002	33.609	0.007	0.007	0.000	0.000	0.000	0.000
245	B	256	LEU	0	0.055	0.028	36.788	0.003	0.003	0.000	0.000	0.000	0.000
246	B	257	LEU	0	0.005	0.025	34.170	0.002	0.002	0.000	0.000	0.000	0.000
247	B	258	SER	0	-0.067	-0.051	33.935	0.005	0.005	0.000	0.000	0.000	0.000
248	B	259	LEU	0	0.034	0.022	35.064	0.005	0.005	0.000	0.000	0.000	0.000
249	B	260	LEU	0	0.050	0.026	37.934	0.003	0.003	0.000	0.000	0.000	0.000
250	B	261	TYR	0	0.021	0.018	28.820	0.005	0.005	0.000	0.000	0.000	0.000
251	B	262	LEU	0	-0.016	-0.004	35.054	0.005	0.005	0.000	0.000	0.000	0.000
252	B	263	ALA	0	0.022	0.013	36.280	0.003	0.003	0.000	0.000	0.000	0.000
253	B	264	THR	0	-0.044	-0.012	36.229	0.002	0.002	0.000	0.000	0.000	0.000
254	B	265	PHE	0	-0.001	0.000	28.907	0.005	0.005	0.000	0.000	0.000	0.000
255	B	266	GLY	0	0.043	0.019	33.902	0.004	0.004	0.000	0.000	0.000	0.000
256	B	267	SER	0	-0.014	-0.022	35.562	-0.001	-0.001	0.000	0.000	0.000	0.000
257	B	268	PHE	0	-0.002	0.018	32.206	0.001	0.001	0.000	0.000	0.000	0.000
258	B	269	ILE	0	-0.016	0.004	30.716	0.002	0.002	0.000	0.000	0.000	0.000
259	B	270	GLY	0	0.030	0.019	34.666	0.000	0.000	0.000	0.000	0.000	0.000
260	B	271	PHE	0	0.028	-0.005	38.090	-0.002	-0.002	0.000	0.000	0.000	0.000
261	B	272	SER	0	-0.034	-0.034	35.488	0.001	0.001	0.000	0.000	0.000	0.000
262	B	273	ALA	0	0.003	0.003	36.216	0.001	0.001	0.000	0.000	0.000	0.000
263	B	274	GLY	0	-0.002	0.005	37.929	-0.002	-0.002	0.000	0.000	0.000	0.000
264	B	275	PHE	0	-0.019	-0.007	41.447	-0.003	-0.003	0.000	0.000	0.000	0.000
265	B	276	ALA	0	0.030	0.010	41.639	-0.003	-0.003	0.000	0.000	0.000	0.000
266	B	277	MET	0	0.002	0.005	43.051	-0.002	-0.002	0.000	0.000	0.000	0.000
267	B	278	LEU	0	0.002	0.012	45.266	-0.003	-0.003	0.000	0.000	0.000	0.000
268	B	279	ALA	0	0.011	-0.011	46.798	-0.003	-0.003	0.000	0.000	0.000	0.000
269	B	280	LYS	1	0.779	0.880	47.845	-0.055	-0.055	0.000	0.000	0.000	0.000
270	B	281	THR	0	-0.006	-0.022	49.280	-0.001	-0.001	0.000	0.000	0.000	0.000
271	B	282	GLN	0	-0.016	-0.002	51.453	-0.001	-0.001	0.000	0.000	0.000	0.000
272	B	283	PHE	0	0.033	0.020	52.126	-0.001	-0.001	0.000	0.000	0.000	0.000
273	B	284	PRO	0	0.024	0.008	52.684	0.002	0.002	0.000	0.000	0.000	0.000
274	B	285	ASP	-1	-0.858	-0.911	54.004	0.046	0.046	0.000	0.000	0.000	0.000
275	B	286	VAL	0	0.014	0.023	50.683	0.001	0.001	0.000	0.000	0.000	0.000
276	B	287	ASN	0	-0.012	-0.015	47.319	0.002	0.002	0.000	0.000	0.000	0.000
277	B	288	ILE	0	0.046	0.014	45.448	0.003	0.003	0.000	0.000	0.000	0.000
278	B	289	LEU	0	0.028	0.008	41.394	0.003	0.003	0.000	0.000	0.000	0.000
279	B	290	ARG	1	0.955	0.991	42.484	-0.064	-0.064	0.000	0.000	0.000	0.000
280	B	291	LEU	0	-0.010	-0.012	43.468	0.001	0.001	0.000	0.000	0.000	0.000
281	B	292	ALA	0	0.016	0.028	41.319	0.000	0.000	0.000	0.000	0.000	0.000
282	B	293	PHE	0	0.058	0.021	37.180	0.000	0.000	0.000	0.000	0.000	0.000
283	B	294	PHE	0	0.004	-0.001	37.757	0.005	0.005	0.000	0.000	0.000	0.000
284	B	295	GLY	0	0.059	0.028	39.444	0.000	0.000	0.000	0.000	0.000	0.000
285	B	296	PRO	0	0.004	-0.014	34.420	0.002	0.002	0.000	0.000	0.000	0.000
286	B	297	PHE	0	-0.019	-0.001	34.533	0.006	0.006	0.000	0.000	0.000	0.000
287	B	298	ILE	0	0.026	0.005	35.402	0.003	0.003	0.000	0.000	0.000	0.000
288	B	299	GLY	0	0.042	0.026	36.512	-0.002	-0.002	0.000	0.000	0.000	0.000
289	B	300	ALA	0	-0.028	-0.027	31.148	0.001	0.001	0.000	0.000	0.000	0.000
290	B	301	ILE	0	-0.006	0.001	32.167	0.005	0.005	0.000	0.000	0.000	0.000
291	B	302	ALA	0	0.009	0.005	34.362	-0.001	-0.001	0.000	0.000	0.000	0.000
292	B	303	ARG	1	0.865	0.947	27.573	-0.130	-0.130	0.000	0.000	0.000	0.000
293	B	304	SER	0	-0.028	-0.024	30.050	-0.004	-0.004	0.000	0.000	0.000	0.000
294	B	305	VAL	0	0.017	0.006	31.588	-0.002	-0.002	0.000	0.000	0.000	0.000
295	B	306	GLY	0	0.039	0.011	34.991	-0.005	-0.005	0.000	0.000	0.000	0.000
296	B	307	GLY	0	-0.013	-0.017	31.753	-0.005	-0.005	0.000	0.000	0.000	0.000
297	B	308	ALA	0	-0.021	-0.001	32.425	-0.005	-0.005	0.000	0.000	0.000	0.000
298	B	309	ILE	0	0.027	0.024	33.588	-0.005	-0.005	0.000	0.000	0.000	0.000
299	B	310	SER	0	-0.026	-0.002	34.619	-0.008	-0.008	0.000	0.000	0.000	0.000
300	B	311	ASP	-1	-0.840	-0.914	31.963	0.072	0.072	0.000	0.000	0.000	0.000
301	B	312	LYS	1	0.776	0.868	34.157	-0.074	-0.074	0.000	0.000	0.000	0.000
302	B	313	PHE	0	0.017	0.015	38.319	-0.003	-0.003	0.000	0.000	0.000	0.000
303	B	314	GLY	0	0.037	0.030	39.731	-0.003	-0.003	0.000	0.000	0.000	0.000
304	B	315	GLY	0	0.051	0.027	37.562	0.000	0.000	0.000	0.000	0.000	0.000
305	B	316	VAL	0	0.026	0.011	38.496	0.002	0.002	0.000	0.000	0.000	0.000
306	B	317	ARG	1	0.928	0.972	41.153	-0.041	-0.041	0.000	0.000	0.000	0.000
307	B	318	VAL	0	0.005	-0.002	39.512	-0.001	-0.001	0.000	0.000	0.000	0.000
308	B	319	THR	0	0.008	-0.017	38.836	0.003	0.003	0.000	0.000	0.000	0.000
309	B	320	LEU	0	-0.014	0.002	40.973	0.000	0.000	0.000	0.000	0.000	0.000
310	B	321	ILE	0	0.021	0.004	44.512	0.000	0.000	0.000	0.000	0.000	0.000
311	B	322	ASN	0	0.013	-0.006	40.683	0.002	0.002	0.000	0.000	0.000	0.000
312	B	323	PHE	0	-0.008	-0.020	40.102	0.001	0.001	0.000	0.000	0.000	0.000
313	B	324	ILE	0	0.006	0.011	44.685	-0.001	-0.001	0.000	0.000	0.000	0.000
314	B	325	PHE	0	0.015	0.006	46.018	-0.001	-0.001	0.000	0.000	0.000	0.000
315	B	326	MET	0	-0.043	0.004	41.101	0.002	0.002	0.000	0.000	0.000	0.000
316	B	327	ALA	0	0.021	0.009	45.825	-0.001	-0.001	0.000	0.000	0.000	0.000
317	B	328	ILE	0	-0.006	0.001	48.904	-0.001	-0.001	0.000	0.000	0.000	0.000
318	B	329	PHE	0	0.013	-0.001	46.257	-0.001	-0.001	0.000	0.000	0.000	0.000
319	B	330	SER	0	-0.003	-0.007	47.767	0.000	0.000	0.000	0.000	0.000	0.000
320	B	331	ALA	0	-0.045	-0.018	49.548	-0.001	-0.001	0.000	0.000	0.000	0.000
321	B	332	LEU	0	0.013	-0.008	52.620	-0.001	-0.001	0.000	0.000	0.000	0.000
322	B	333	LEU	0	0.013	0.006	48.124	0.000	0.000	0.000	0.000	0.000	0.000
323	B	334	PHE	0	-0.009	-0.006	52.360	0.000	0.000	0.000	0.000	0.000	0.000
324	B	335	LEU	0	0.021	0.023	55.483	-0.001	-0.001	0.000	0.000	0.000	0.000
325	B	336	THR	0	-0.069	-0.024	53.515	0.000	0.000	0.000	0.000	0.000	0.000
326	B	337	LEU	0	0.006	0.005	52.669	0.001	0.001	0.000	0.000	0.000	0.000
327	B	338	PRO	0	0.038	0.009	55.970	-0.001	-0.001	0.000	0.000	0.000	0.000
328	B	339	GLY	0	-0.014	0.006	59.109	0.000	0.000	0.000	0.000	0.000	0.000
329	B	340	THR	0	-0.064	-0.043	58.513	-0.001	-0.001	0.000	0.000	0.000	0.000
330	B	341	GLY	0	0.028	0.019	59.512	0.000	0.000	0.000	0.000	0.000	0.000
331	B	342	SER	0	-0.062	-0.035	58.939	0.000	0.000	0.000	0.000	0.000	0.000
332	B	343	GLY	0	0.053	0.024	58.413	0.001	0.001	0.000	0.000	0.000	0.000
333	B	344	ASN	0	-0.016	-0.010	56.544	0.002	0.002	0.000	0.000	0.000	0.000
334	B	345	PHE	0	0.068	0.035	48.435	0.001	0.001	0.000	0.000	0.000	0.000
335	B	346	ILE	0	0.020	0.008	52.068	0.002	0.002	0.000	0.000	0.000	0.000
336	B	347	ALA	0	0.022	0.011	52.084	0.002	0.002	0.000	0.000	0.000	0.000
337	B	348	PHE	0	0.037	0.014	48.351	0.002	0.002	0.000	0.000	0.000	0.000
338	B	349	TYR	0	-0.023	-0.038	44.298	0.002	0.002	0.000	0.000	0.000	0.000
339	B	350	ALA	0	0.004	0.003	47.409	0.003	0.003	0.000	0.000	0.000	0.000
340	B	351	VAL	0	0.011	0.007	48.043	0.001	0.001	0.000	0.000	0.000	0.000
341	B	352	PHE	0	0.029	0.011	43.668	0.002	0.002	0.000	0.000	0.000	0.000
342	B	353	MET	0	-0.056	-0.015	42.688	0.005	0.005	0.000	0.000	0.000	0.000
343	B	354	GLY	0	0.033	0.027	43.225	0.003	0.003	0.000	0.000	0.000	0.000
344	B	355	LEU	0	0.000	0.013	43.485	0.001	0.001	0.000	0.000	0.000	0.000
345	B	356	PHE	0	-0.028	-0.006	37.963	0.002	0.002	0.000	0.000	0.000	0.000
346	B	357	LEU	0	-0.015	0.004	38.885	0.005	0.005	0.000	0.000	0.000	0.000
347	B	358	THR	0	0.004	-0.023	39.398	0.002	0.002	0.000	0.000	0.000	0.000
348	B	359	ALA	0	0.025	0.024	38.092	0.000	0.000	0.000	0.000	0.000	0.000
349	B	360	GLY	0	-0.007	-0.006	35.215	0.003	0.003	0.000	0.000	0.000	0.000
350	B	361	LEU	0	-0.015	-0.006	35.206	0.003	0.003	0.000	0.000	0.000	0.000
351	B	362	GLY	0	0.070	0.031	36.720	0.000	0.000	0.000	0.000	0.000	0.000
352	B	363	SER	0	-0.036	-0.006	32.122	0.002	0.002	0.000	0.000	0.000	0.000
353	B	364	GLY	0	-0.029	-0.012	31.878	0.006	0.006	0.000	0.000	0.000	0.000
354	B	365	SER	0	-0.052	-0.043	32.944	-0.002	-0.002	0.000	0.000	0.000	0.000
355	B	366	THR	0	0.072	0.027	34.497	-0.004	-0.004	0.000	0.000	0.000	0.000
356	B	367	PHE	0	-0.033	-0.005	26.090	-0.002	-0.002	0.000	0.000	0.000	0.000
357	B	368	GLN	0	-0.015	-0.020	29.160	0.001	0.001	0.000	0.000	0.000	0.000
358	B	369	MET	0	-0.011	0.006	31.906	-0.006	-0.006	0.000	0.000	0.000	0.000
359	B	370	ILE	0	0.010	-0.001	30.463	-0.005	-0.005	0.000	0.000	0.000	0.000
360	B	371	ALA	0	-0.043	-0.020	28.644	-0.005	-0.005	0.000	0.000	0.000	0.000
361	B	372	VAL	0	-0.029	-0.020	30.139	-0.005	-0.005	0.000	0.000	0.000	0.000
362	B	373	ILE	0	0.022	0.031	32.924	-0.005	-0.005	0.000	0.000	0.000	0.000
363	B	374	PHE	0	0.036	0.010	29.756	-0.005	-0.005	0.000	0.000	0.000	0.000
364	B	375	ARG	1	0.910	0.975	26.063	-0.059	-0.059	0.000	0.000	0.000	0.000
365	B	376	GLN	0	0.021	0.014	30.460	-0.001	-0.001	0.000	0.000	0.000	0.000
366	B	377	ILE	0	0.016	-0.002	34.126	-0.004	-0.004	0.000	0.000	0.000	0.000
367	B	378	THR	0	-0.039	-0.027	31.664	-0.002	-0.002	0.000	0.000	0.000	0.000
368	B	379	ILE	0	-0.058	-0.015	29.384	-0.004	-0.004	0.000	0.000	0.000	0.000
369	B	380	TYR	0	0.013	0.006	32.470	-0.003	-0.003	0.000	0.000	0.000	0.000
370	B	381	ARG	1	0.800	0.874	30.581	0.006	0.006	0.000	0.000	0.000	0.000
371	B	392	ALA	0	-0.034	-0.022	28.613	-0.001	-0.001	0.000	0.000	0.000	0.000
372	B	393	HIS	0	0.031	0.006	26.672	-0.001	-0.001	0.000	0.000	0.000	0.000
373	B	394	LYS	1	0.827	0.882	22.177	0.057	0.057	0.000	0.000	0.000	0.000
374	B	395	GLU	-1	-0.722	-0.838	23.488	-0.031	-0.031	0.000	0.000	0.000	0.000
375	B	396	ALA	0	0.109	0.063	25.281	0.004	0.004	0.000	0.000	0.000	0.000
376	B	397	VAL	0	-0.083	-0.023	21.749	0.011	0.011	0.000	0.000	0.000	0.000
377	B	398	THR	0	-0.041	-0.033	20.807	0.011	0.011	0.000	0.000	0.000	0.000
378	B	399	GLU	-1	-0.776	-0.871	22.906	0.007	0.007	0.000	0.000	0.000	0.000
379	B	400	THR	0	-0.023	-0.026	25.778	0.006	0.006	0.000	0.000	0.000	0.000
380	B	401	ALA	0	-0.024	-0.009	21.275	0.008	0.008	0.000	0.000	0.000	0.000
381	B	402	ALA	0	0.021	0.009	23.426	0.011	0.011	0.000	0.000	0.000	0.000
382	B	403	ALA	0	0.046	0.025	24.375	0.004	0.004	0.000	0.000	0.000	0.000
383	B	404	LEU	0	-0.022	-0.012	25.090	0.004	0.004	0.000	0.000	0.000	0.000
384	B	405	GLY	0	0.005	0.006	23.715	0.009	0.009	0.000	0.000	0.000	0.000
385	B	406	PHE	0	0.043	0.010	24.501	0.006	0.006	0.000	0.000	0.000	0.000
386	B	407	ILE	0	-0.007	-0.001	27.421	0.002	0.002	0.000	0.000	0.000	0.000
387	B	408	SER	0	-0.053	-0.036	25.352	0.007	0.007	0.000	0.000	0.000	0.000
388	B	409	ALA	0	-0.016	0.002	26.322	0.007	0.007	0.000	0.000	0.000	0.000
389	B	410	ILE	0	0.037	0.015	28.056	0.001	0.001	0.000	0.000	0.000	0.000
390	B	411	GLY	0	0.025	0.003	31.222	-0.002	-0.002	0.000	0.000	0.000	0.000
391	B	412	ALA	0	-0.005	-0.010	29.507	0.000	0.000	0.000	0.000	0.000	0.000
392	B	413	VAL	0	0.026	0.019	31.632	0.000	0.000	0.000	0.000	0.000	0.000
393	B	414	GLY	0	0.017	0.005	34.476	-0.004	-0.004	0.000	0.000	0.000	0.000
394	B	415	GLY	0	0.036	0.006	34.811	-0.001	-0.001	0.000	0.000	0.000	0.000
395	B	416	PHE	0	-0.050	-0.014	35.845	0.001	0.001	0.000	0.000	0.000	0.000
396	B	417	PHE	0	0.015	-0.008	37.364	-0.002	-0.002	0.000	0.000	0.000	0.000
397	B	418	ILE	0	0.009	0.025	39.611	-0.002	-0.002	0.000	0.000	0.000	0.000
398	B	419	PRO	0	0.007	-0.001	38.687	-0.003	-0.003	0.000	0.000	0.000	0.000
399	B	420	GLN	0	0.071	0.029	41.372	0.000	0.000	0.000	0.000	0.000	0.000
400	B	421	ALA	0	-0.015	-0.002	43.122	-0.003	-0.003	0.000	0.000	0.000	0.000
401	B	422	PHE	0	0.004	-0.011	43.974	-0.002	-0.002	0.000	0.000	0.000	0.000
402	B	423	GLY	0	0.036	0.017	45.705	-0.002	-0.002	0.000	0.000	0.000	0.000
403	B	424	MET	0	-0.010	-0.010	45.786	-0.002	-0.002	0.000	0.000	0.000	0.000
404	B	425	SER	0	-0.032	-0.021	49.062	-0.002	-0.002	0.000	0.000	0.000	0.000
405	B	426	LEU	0	-0.035	-0.013	48.762	-0.002	-0.002	0.000	0.000	0.000	0.000
406	B	427	ASN	0	-0.050	-0.020	50.193	-0.002	-0.002	0.000	0.000	0.000	0.000
407	B	428	MET	0	-0.024	-0.014	51.138	-0.001	-0.001	0.000	0.000	0.000	0.000
408	B	429	THR	0	-0.045	-0.034	54.783	-0.001	-0.001	0.000	0.000	0.000	0.000
409	B	430	GLY	0	0.044	0.039	55.708	0.000	0.000	0.000	0.000	0.000	0.000
410	B	431	SER	0	0.001	0.002	54.975	0.002	0.002	0.000	0.000	0.000	0.000
411	B	432	PRO	0	0.025	0.028	50.493	0.000	0.000	0.000	0.000	0.000	0.000
412	B	433	VAL	0	0.013	-0.005	51.391	0.000	0.000	0.000	0.000	0.000	0.000
413	B	434	GLY	0	0.052	0.026	53.289	-0.001	-0.001	0.000	0.000	0.000	0.000
414	B	435	ALA	0	0.006	-0.002	47.597	0.000	0.000	0.000	0.000	0.000	0.000
415	B	436	MET	0	-0.007	0.006	48.895	0.000	0.000	0.000	0.000	0.000	0.000
416	B	437	LYS	1	0.942	0.979	50.247	-0.031	-0.031	0.000	0.000	0.000	0.000
417	B	438	VAL	0	0.012	0.016	47.100	-0.001	-0.001	0.000	0.000	0.000	0.000
418	B	439	PHE	0	-0.018	-0.013	44.455	0.000	0.000	0.000	0.000	0.000	0.000
419	B	440	LEU	0	0.023	0.022	47.274	0.000	0.000	0.000	0.000	0.000	0.000
420	B	441	ILE	0	0.010	0.008	49.753	-0.001	-0.001	0.000	0.000	0.000	0.000
421	B	442	PHE	0	0.003	0.004	40.512	0.000	0.000	0.000	0.000	0.000	0.000
422	B	443	TYR	0	0.018	-0.011	41.994	0.000	0.000	0.000	0.000	0.000	0.000
423	B	444	ILE	0	0.029	0.012	46.439	0.000	0.000	0.000	0.000	0.000	0.000
424	B	445	VAL	0	0.005	0.001	46.290	-0.001	-0.001	0.000	0.000	0.000	0.000
425	B	446	CYS	0	-0.057	-0.022	43.187	0.000	0.000	0.000	0.000	0.000	0.000
426	B	447	VAL	0	-0.006	0.015	44.939	0.000	0.000	0.000	0.000	0.000	0.000
427	B	448	LEU	0	0.026	0.006	47.202	-0.001	-0.001	0.000	0.000	0.000	0.000
428	B	449	LEU	0	-0.004	0.006	42.334	-0.001	-0.001	0.000	0.000	0.000	0.000
429	B	450	THR	0	-0.061	-0.061	42.495	0.000	0.000	0.000	0.000	0.000	0.000
430	B	451	TRP	0	-0.028	-0.024	44.424	0.000	0.000	0.000	0.000	0.000	0.000
431	B	452	LEU	0	-0.034	-0.015	47.703	-0.001	-0.001	0.000	0.000	0.000	0.000
432	B	453	VAL	0	-0.037	-0.002	42.231	-0.002	-0.002	0.000	0.000	0.000	0.000
433	B	454	TYR	0	-0.049	-0.025	38.615	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:12:LEU)