FMO DATABASE

FMODB ID: 66VRZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-7519840.516234
FMO2-HF: Nuclear repulsion	7357870.510436
FMO2-HF: Total energy	-161970.005798
FMO2-MP2: Total energy	-162444.251882

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.
-11.727	-5.756	6.832	-5.322	-7.481	-0.033

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 : -0.012 / q_NPA : -0.014

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	0.877	0.918	2.717	-0.898	1.579	1.010	-0.966	-2.522	-0.002
4	B	15	ASP	-1	-0.830	-0.887	3.698	-0.582	-0.517	0.029	0.065	-0.159	0.000
5	B	16	TRP	0	0.007	0.002	6.196	0.170	0.170	0.000	0.000	0.000	0.000
6	B	17	LYS	1	0.947	0.977	7.709	0.131	0.131	0.000	0.000	0.000	0.000
7	B	18	PRO	0	-0.010	-0.002	11.040	0.020	0.020	0.000	0.000	0.000	0.000
8	B	19	GLU	-1	-0.925	-0.986	13.400	0.021	0.021	0.000	0.000	0.000	0.000
9	B	20	ASN	0	0.044	0.010	16.240	0.024	0.024	0.000	0.000	0.000	0.000
10	B	21	PRO	0	0.072	0.031	17.458	0.009	0.009	0.000	0.000	0.000	0.000
11	B	22	ALA	0	0.057	0.042	19.008	0.017	0.017	0.000	0.000	0.000	0.000
12	B	23	PHE	0	0.022	0.010	9.667	0.025	0.025	0.000	0.000	0.000	0.000
13	B	24	TRP	0	0.010	0.008	14.143	0.044	0.044	0.000	0.000	0.000	0.000
14	B	25	GLU	-1	-0.895	-0.970	16.392	0.147	0.147	0.000	0.000	0.000	0.000
15	B	26	ASN	0	-0.010	0.011	17.515	0.025	0.025	0.000	0.000	0.000	0.000
16	B	27	LYS	1	0.918	0.949	11.164	-0.294	-0.294	0.000	0.000	0.000	0.000
17	B	28	GLY	0	0.084	0.043	12.504	-0.017	-0.017	0.000	0.000	0.000	0.000
18	B	29	LYS	1	0.878	0.942	13.265	-0.049	-0.049	0.000	0.000	0.000	0.000
19	B	30	HIS	0	0.012	0.008	14.763	0.044	0.044	0.000	0.000	0.000	0.000
20	B	31	ILE	0	0.011	0.013	8.390	0.051	0.051	0.000	0.000	0.000	0.000
21	B	32	ALA	0	-0.018	-0.008	11.632	0.103	0.103	0.000	0.000	0.000	0.000
22	B	33	ARG	1	0.958	0.971	13.078	-0.222	-0.222	0.000	0.000	0.000	0.000
23	B	34	ARG	1	0.907	0.957	8.631	-1.374	-1.374	0.000	0.000	0.000	0.000
24	B	35	ASN	0	0.011	-0.009	8.635	0.030	0.030	0.000	0.000	0.000	0.000
25	B	36	LEU	0	0.005	0.004	12.298	-0.043	-0.043	0.000	0.000	0.000	0.000
26	B	37	TRP	0	0.017	0.001	15.709	-0.038	-0.038	0.000	0.000	0.000	0.000
27	B	38	ILE	0	0.003	0.002	12.959	-0.037	-0.037	0.000	0.000	0.000	0.000
28	B	39	SER	0	-0.019	-0.009	14.120	-0.041	-0.041	0.000	0.000	0.000	0.000
29	B	40	VAL	0	0.008	0.004	15.714	-0.045	-0.045	0.000	0.000	0.000	0.000
30	B	41	SER	0	-0.027	0.000	18.945	-0.042	-0.042	0.000	0.000	0.000	0.000
31	B	42	CYS	0	-0.014	-0.002	16.672	-0.022	-0.022	0.000	0.000	0.000	0.000
32	B	43	LEU	0	-0.021	0.006	19.006	-0.039	-0.039	0.000	0.000	0.000	0.000
33	B	44	LEU	0	0.008	0.013	20.813	-0.026	-0.026	0.000	0.000	0.000	0.000
34	B	45	LEU	0	0.034	-0.001	21.694	-0.021	-0.021	0.000	0.000	0.000	0.000
35	B	46	ALA	0	-0.027	-0.006	21.507	-0.018	-0.018	0.000	0.000	0.000	0.000
36	B	47	PHE	0	0.003	-0.016	23.569	-0.022	-0.022	0.000	0.000	0.000	0.000
37	B	48	CYS	0	-0.106	-0.013	26.548	-0.012	-0.012	0.000	0.000	0.000	0.000
38	B	49	VAL	0	0.040	0.013	25.847	-0.011	-0.011	0.000	0.000	0.000	0.000
39	B	50	TRP	0	-0.067	-0.005	26.977	-0.010	-0.010	0.000	0.000	0.000	0.000
40	B	51	MET	0	0.030	0.003	28.718	-0.009	-0.009	0.000	0.000	0.000	0.000
41	B	52	LEU	0	0.036	0.038	31.253	-0.005	-0.005	0.000	0.000	0.000	0.000
42	B	53	PHE	0	0.050	0.008	33.328	-0.004	-0.004	0.000	0.000	0.000	0.000
43	B	54	SER	0	-0.051	-0.031	35.445	-0.004	-0.004	0.000	0.000	0.000	0.000
44	B	55	ALA	0	0.001	-0.001	37.313	-0.003	-0.003	0.000	0.000	0.000	0.000
45	B	56	VAL	0	-0.010	0.008	36.727	-0.001	-0.001	0.000	0.000	0.000	0.000
46	B	57	THR	0	0.048	0.002	39.467	-0.003	-0.003	0.000	0.000	0.000	0.000
47	B	58	VAL	0	-0.011	-0.003	42.103	-0.003	-0.003	0.000	0.000	0.000	0.000
48	B	59	ASN	0	0.017	-0.008	42.056	-0.005	-0.005	0.000	0.000	0.000	0.000
49	B	60	LEU	0	0.037	0.031	41.286	-0.001	-0.001	0.000	0.000	0.000	0.000
50	B	61	ASN	0	-0.008	-0.012	44.503	-0.001	-0.001	0.000	0.000	0.000	0.000
51	B	62	LYS	1	0.839	0.933	46.729	-0.053	-0.053	0.000	0.000	0.000	0.000
52	B	63	ILE	0	-0.030	-0.021	43.697	0.000	0.000	0.000	0.000	0.000	0.000
53	B	64	GLY	0	0.018	0.012	47.728	0.000	0.000	0.000	0.000	0.000	0.000
54	B	65	PHE	0	-0.068	-0.020	43.119	-0.002	-0.002	0.000	0.000	0.000	0.000
55	B	66	ASN	0	0.033	0.013	48.353	0.000	0.000	0.000	0.000	0.000	0.000
56	B	67	PHE	0	-0.040	-0.022	44.305	-0.001	-0.001	0.000	0.000	0.000	0.000
57	B	68	THR	0	0.044	0.015	48.568	0.000	0.000	0.000	0.000	0.000	0.000
58	B	69	THR	0	0.037	-0.007	48.046	0.002	0.002	0.000	0.000	0.000	0.000
59	B	70	ASP	-1	-0.903	-0.954	47.005	0.033	0.033	0.000	0.000	0.000	0.000
60	B	71	GLN	0	0.064	0.064	45.222	0.002	0.002	0.000	0.000	0.000	0.000
61	B	72	LEU	0	0.018	0.012	43.324	0.003	0.003	0.000	0.000	0.000	0.000
62	B	73	PHE	0	-0.011	-0.020	42.092	0.003	0.003	0.000	0.000	0.000	0.000
63	B	74	LEU	0	0.005	0.016	40.755	0.002	0.002	0.000	0.000	0.000	0.000
64	B	75	LEU	0	-0.022	-0.013	38.504	0.002	0.002	0.000	0.000	0.000	0.000
65	B	76	THR	0	-0.066	-0.032	37.413	0.003	0.003	0.000	0.000	0.000	0.000
66	B	77	ALA	0	0.027	0.010	36.585	0.004	0.004	0.000	0.000	0.000	0.000
67	B	78	LEU	0	-0.016	-0.001	36.061	0.000	0.000	0.000	0.000	0.000	0.000
68	B	79	PRO	0	0.028	0.028	31.516	0.000	0.000	0.000	0.000	0.000	0.000
69	B	80	SER	0	-0.012	-0.020	31.192	0.004	0.004	0.000	0.000	0.000	0.000
70	B	81	VAL	0	0.015	0.013	31.752	-0.001	-0.001	0.000	0.000	0.000	0.000
71	B	82	SER	0	-0.002	0.002	28.809	-0.005	-0.005	0.000	0.000	0.000	0.000
72	B	83	GLY	0	-0.021	0.003	26.939	0.003	0.003	0.000	0.000	0.000	0.000
73	B	84	ALA	0	-0.061	-0.051	26.702	0.003	0.003	0.000	0.000	0.000	0.000
74	B	85	LEU	0	0.022	0.026	28.386	-0.005	-0.005	0.000	0.000	0.000	0.000
75	B	86	LEU	0	0.043	0.011	23.439	-0.006	-0.006	0.000	0.000	0.000	0.000
76	B	87	ARG	1	0.851	0.924	22.524	-0.086	-0.086	0.000	0.000	0.000	0.000
77	B	88	VAL	0	0.013	-0.002	21.566	0.003	0.003	0.000	0.000	0.000	0.000
78	B	89	PRO	0	0.025	0.021	20.938	-0.007	-0.007	0.000	0.000	0.000	0.000
79	B	90	TYR	0	0.052	0.013	18.420	-0.009	-0.009	0.000	0.000	0.000	0.000
80	B	91	SER	0	-0.071	-0.013	16.873	0.011	0.011	0.000	0.000	0.000	0.000
81	B	92	PHE	0	-0.031	-0.041	15.871	0.000	0.000	0.000	0.000	0.000	0.000
82	B	93	MET	0	0.027	0.026	14.990	-0.032	-0.032	0.000	0.000	0.000	0.000
83	B	94	VAL	0	-0.001	0.002	10.664	0.006	0.006	0.000	0.000	0.000	0.000
84	B	95	PRO	0	-0.097	-0.044	9.505	0.010	0.010	0.000	0.000	0.000	0.000
85	B	96	ILE	0	0.017	0.021	9.594	-0.085	-0.085	0.000	0.000	0.000	0.000
86	B	97	PHE	0	-0.002	-0.003	8.508	-0.063	-0.063	0.000	0.000	0.000	0.000
87	B	98	GLY	0	0.046	0.032	6.598	0.061	0.061	0.000	0.000	0.000	0.000
88	B	99	GLY	0	-0.006	-0.020	7.465	0.046	0.046	0.000	0.000	0.000	0.000
89	B	100	ARG	1	0.834	0.930	4.982	-1.628	-1.628	0.000	0.000	0.000	0.000
90	B	101	ARG	1	0.974	0.993	6.658	-0.239	-0.239	0.000	0.000	0.000	0.000
91	B	102	TRP	0	0.007	0.006	9.682	-0.106	-0.106	0.000	0.000	0.000	0.000
92	B	103	THR	0	-0.030	-0.019	11.807	-0.079	-0.079	0.000	0.000	0.000	0.000
93	B	104	VAL	0	0.012	-0.015	10.613	-0.049	-0.049	0.000	0.000	0.000	0.000
94	B	105	PHE	0	0.048	0.029	13.498	-0.054	-0.054	0.000	0.000	0.000	0.000
95	B	106	SER	0	-0.119	-0.092	15.552	-0.027	-0.027	0.000	0.000	0.000	0.000
96	B	107	THR	0	0.007	0.056	16.889	-0.023	-0.023	0.000	0.000	0.000	0.000
97	B	108	ALA	0	0.060	0.032	17.809	-0.019	-0.019	0.000	0.000	0.000	0.000
98	B	109	ILE	0	-0.032	-0.013	19.521	-0.022	-0.022	0.000	0.000	0.000	0.000
99	B	110	LEU	0	0.018	-0.003	21.875	-0.017	-0.017	0.000	0.000	0.000	0.000
100	B	111	ILE	0	0.009	0.009	21.803	-0.011	-0.011	0.000	0.000	0.000	0.000
101	B	112	ILE	0	0.003	0.015	24.460	-0.011	-0.011	0.000	0.000	0.000	0.000
102	B	113	PRO	0	0.010	0.005	26.519	-0.007	-0.007	0.000	0.000	0.000	0.000
103	B	114	CYS	0	-0.002	0.008	27.625	-0.004	-0.004	0.000	0.000	0.000	0.000
104	B	115	VAL	0	0.027	0.000	28.907	-0.007	-0.007	0.000	0.000	0.000	0.000
105	B	116	TRP	0	0.001	0.014	30.740	-0.006	-0.006	0.000	0.000	0.000	0.000
106	B	117	LEU	0	0.015	-0.001	32.589	-0.006	-0.006	0.000	0.000	0.000	0.000
107	B	118	GLY	0	0.007	-0.018	33.640	-0.004	-0.004	0.000	0.000	0.000	0.000
108	B	119	ILE	0	0.004	0.000	34.549	-0.004	-0.004	0.000	0.000	0.000	0.000
109	B	120	ALA	0	-0.037	-0.026	37.098	-0.004	-0.004	0.000	0.000	0.000	0.000
110	B	121	VAL	0	-0.017	-0.013	38.675	-0.004	-0.004	0.000	0.000	0.000	0.000
111	B	122	GLN	0	0.016	0.022	39.778	0.000	0.000	0.000	0.000	0.000	0.000
112	B	123	ASN	0	0.003	0.003	42.229	-0.004	-0.004	0.000	0.000	0.000	0.000
113	B	124	PRO	0	0.042	0.014	44.181	0.000	0.000	0.000	0.000	0.000	0.000
114	B	125	ASN	0	-0.015	-0.017	46.463	-0.002	-0.002	0.000	0.000	0.000	0.000
115	B	126	THR	0	-0.019	0.014	41.962	-0.001	-0.001	0.000	0.000	0.000	0.000
116	B	127	PRO	0	0.040	0.014	42.868	0.000	0.000	0.000	0.000	0.000	0.000
117	B	128	PHE	0	0.040	0.003	42.624	0.002	0.002	0.000	0.000	0.000	0.000
118	B	129	GLY	0	0.009	0.000	41.666	0.002	0.002	0.000	0.000	0.000	0.000
119	B	130	ILE	0	0.013	0.011	37.446	0.001	0.001	0.000	0.000	0.000	0.000
120	B	131	PHE	0	0.040	0.002	37.204	0.004	0.004	0.000	0.000	0.000	0.000
121	B	132	ILE	0	0.020	0.031	37.368	0.003	0.003	0.000	0.000	0.000	0.000
122	B	133	VAL	0	0.002	0.002	34.059	0.003	0.003	0.000	0.000	0.000	0.000
123	B	134	ILE	0	0.000	0.000	32.716	0.005	0.005	0.000	0.000	0.000	0.000
124	B	135	ALA	0	0.030	0.010	32.508	0.007	0.007	0.000	0.000	0.000	0.000
125	B	136	LEU	0	0.012	-0.004	31.562	0.004	0.004	0.000	0.000	0.000	0.000
126	B	137	LEU	0	-0.036	-0.014	28.276	0.006	0.006	0.000	0.000	0.000	0.000
127	B	138	CYS	0	-0.020	-0.018	27.695	0.011	0.011	0.000	0.000	0.000	0.000
128	B	139	GLY	0	-0.009	-0.009	28.570	0.007	0.007	0.000	0.000	0.000	0.000
129	B	140	PHE	0	-0.029	-0.017	23.694	0.001	0.001	0.000	0.000	0.000	0.000
130	B	141	ALA	0	-0.022	0.005	23.365	0.009	0.009	0.000	0.000	0.000	0.000
131	B	142	GLY	0	0.081	0.040	24.428	0.007	0.007	0.000	0.000	0.000	0.000
132	B	143	ALA	0	-0.054	-0.025	22.342	-0.008	-0.008	0.000	0.000	0.000	0.000
133	B	144	ASN	0	0.074	-0.003	19.378	-0.016	-0.016	0.000	0.000	0.000	0.000
134	B	145	PHE	0	0.023	0.017	19.202	0.022	0.022	0.000	0.000	0.000	0.000
135	B	146	ALA	0	0.022	0.011	20.095	0.007	0.007	0.000	0.000	0.000	0.000
136	B	147	SER	0	-0.013	-0.004	15.799	0.003	0.003	0.000	0.000	0.000	0.000
137	B	148	SER	0	0.028	0.018	15.136	0.016	0.016	0.000	0.000	0.000	0.000
138	B	149	MET	0	-0.030	0.017	16.578	0.026	0.026	0.000	0.000	0.000	0.000
139	B	150	GLY	0	-0.020	-0.006	15.973	-0.012	-0.012	0.000	0.000	0.000	0.000
140	B	151	ASN	0	-0.003	-0.003	9.974	-0.022	-0.022	0.000	0.000	0.000	0.000
141	B	152	ILE	0	0.009	0.024	11.663	0.031	0.031	0.000	0.000	0.000	0.000
142	B	153	SER	0	-0.009	-0.008	13.752	-0.021	-0.021	0.000	0.000	0.000	0.000
143	B	154	PHE	0	0.008	-0.003	10.283	-0.034	-0.034	0.000	0.000	0.000	0.000
144	B	155	PHE	0	-0.002	0.005	7.345	-0.094	-0.094	0.000	0.000	0.000	0.000
145	B	156	PHE	0	0.013	-0.008	12.289	-0.012	-0.012	0.000	0.000	0.000	0.000
146	B	157	PRO	0	0.026	0.015	15.790	-0.026	-0.026	0.000	0.000	0.000	0.000
147	B	158	LYS	1	0.926	0.971	17.269	-0.007	-0.007	0.000	0.000	0.000	0.000
148	B	159	ALA	0	0.044	0.017	19.058	0.000	0.000	0.000	0.000	0.000	0.000
149	B	160	LYS	1	0.890	0.938	19.659	-0.119	-0.119	0.000	0.000	0.000	0.000
150	B	161	GLN	0	-0.007	0.005	16.013	0.003	0.003	0.000	0.000	0.000	0.000
151	B	162	GLY	0	0.028	0.024	20.362	0.003	0.003	0.000	0.000	0.000	0.000
152	B	163	SER	0	0.061	0.006	23.631	0.001	0.001	0.000	0.000	0.000	0.000
153	B	164	ALA	0	-0.017	0.015	18.530	0.006	0.006	0.000	0.000	0.000	0.000
154	B	165	LEU	0	0.020	0.008	18.109	0.018	0.018	0.000	0.000	0.000	0.000
155	B	166	GLY	0	0.032	0.013	21.154	0.003	0.003	0.000	0.000	0.000	0.000
156	B	167	ILE	0	0.004	0.003	21.860	-0.001	-0.001	0.000	0.000	0.000	0.000
157	B	168	ASN	0	0.010	-0.030	18.199	0.035	0.035	0.000	0.000	0.000	0.000
158	B	169	GLY	0	0.013	-0.015	20.888	0.001	0.001	0.000	0.000	0.000	0.000
159	B	170	GLY	0	-0.025	-0.008	23.248	-0.006	-0.006	0.000	0.000	0.000	0.000
160	B	171	LEU	0	-0.011	-0.002	23.224	-0.007	-0.007	0.000	0.000	0.000	0.000
161	B	172	GLY	0	0.036	0.004	23.536	0.001	0.001	0.000	0.000	0.000	0.000
162	B	173	ASN	0	0.007	0.017	24.203	-0.013	-0.013	0.000	0.000	0.000	0.000
163	B	174	LEU	0	0.025	0.000	27.726	-0.007	-0.007	0.000	0.000	0.000	0.000
164	B	175	GLY	0	0.026	0.015	27.571	-0.005	-0.005	0.000	0.000	0.000	0.000
165	B	176	VAL	0	0.010	0.006	28.477	-0.003	-0.003	0.000	0.000	0.000	0.000
166	B	177	SER	0	-0.024	-0.011	31.429	-0.004	-0.004	0.000	0.000	0.000	0.000
167	B	178	VAL	0	0.068	0.035	29.695	-0.003	-0.003	0.000	0.000	0.000	0.000
168	B	179	MET	0	0.049	0.044	30.848	-0.007	-0.007	0.000	0.000	0.000	0.000
169	B	180	GLN	0	-0.091	-0.057	32.604	-0.006	-0.006	0.000	0.000	0.000	0.000
170	B	181	LEU	0	-0.023	-0.012	35.008	-0.006	-0.006	0.000	0.000	0.000	0.000
171	B	182	VAL	0	-0.025	-0.019	32.019	-0.002	-0.002	0.000	0.000	0.000	0.000
172	B	183	ALA	0	-0.001	-0.008	34.989	-0.003	-0.003	0.000	0.000	0.000	0.000
173	B	184	PRO	0	-0.032	-0.015	36.444	-0.003	-0.003	0.000	0.000	0.000	0.000
174	B	185	LEU	0	0.001	0.004	38.419	-0.004	-0.004	0.000	0.000	0.000	0.000
175	B	186	VAL	0	-0.007	-0.004	35.416	-0.002	-0.002	0.000	0.000	0.000	0.000
176	B	187	ILE	0	-0.021	-0.011	38.537	-0.001	-0.001	0.000	0.000	0.000	0.000
177	B	188	PHE	0	-0.038	0.000	40.712	-0.003	-0.003	0.000	0.000	0.000	0.000
178	B	189	VAL	0	0.037	0.018	39.790	-0.002	-0.002	0.000	0.000	0.000	0.000
179	B	190	PRO	0	0.039	0.028	40.548	0.003	0.003	0.000	0.000	0.000	0.000
180	B	191	VAL	0	-0.032	-0.030	35.369	0.000	0.000	0.000	0.000	0.000	0.000
181	B	192	PHE	0	0.011	-0.007	32.693	0.003	0.003	0.000	0.000	0.000	0.000
182	B	193	ALA	0	0.058	0.032	37.939	-0.002	-0.002	0.000	0.000	0.000	0.000
183	B	194	PHE	0	-0.029	-0.012	34.809	-0.003	-0.003	0.000	0.000	0.000	0.000
184	B	195	LEU	0	-0.049	-0.025	34.338	-0.001	-0.001	0.000	0.000	0.000	0.000
185	B	196	GLY	0	0.004	0.009	38.936	-0.001	-0.001	0.000	0.000	0.000	0.000
186	B	197	VAL	0	-0.071	-0.026	37.901	-0.002	-0.002	0.000	0.000	0.000	0.000
187	B	198	ASN	0	-0.022	-0.001	41.115	-0.001	-0.001	0.000	0.000	0.000	0.000
188	B	199	GLY	0	0.028	0.011	43.420	0.003	0.003	0.000	0.000	0.000	0.000
189	B	200	VAL	0	-0.026	-0.027	45.748	-0.003	-0.003	0.000	0.000	0.000	0.000
190	B	201	PRO	0	-0.022	-0.001	48.653	0.001	0.001	0.000	0.000	0.000	0.000
191	B	202	GLN	0	0.005	-0.017	47.904	0.000	0.000	0.000	0.000	0.000	0.000
192	B	203	ALA	0	-0.021	-0.018	52.576	0.000	0.000	0.000	0.000	0.000	0.000
193	B	204	ASP	-1	-0.910	-0.959	53.514	0.041	0.041	0.000	0.000	0.000	0.000
194	B	205	GLY	0	0.004	0.017	53.061	0.001	0.001	0.000	0.000	0.000	0.000
195	B	206	SER	0	-0.013	-0.005	49.207	0.003	0.003	0.000	0.000	0.000	0.000
196	B	207	VAL	0	0.027	0.022	46.698	-0.002	-0.002	0.000	0.000	0.000	0.000
197	B	208	MET	0	-0.045	-0.022	43.959	0.003	0.003	0.000	0.000	0.000	0.000
198	B	209	SER	0	0.048	0.033	41.240	-0.002	-0.002	0.000	0.000	0.000	0.000
199	B	210	LEU	0	-0.047	-0.024	39.825	0.004	0.004	0.000	0.000	0.000	0.000
200	B	211	ALA	0	0.088	0.048	36.838	0.001	0.001	0.000	0.000	0.000	0.000
201	B	212	ASN	0	0.030	0.013	35.555	0.006	0.006	0.000	0.000	0.000	0.000
202	B	213	ALA	0	-0.020	-0.011	34.467	0.007	0.007	0.000	0.000	0.000	0.000
203	B	214	ALA	0	-0.030	-0.019	32.561	0.004	0.004	0.000	0.000	0.000	0.000
204	B	215	TRP	0	-0.027	-0.013	31.050	0.008	0.008	0.000	0.000	0.000	0.000
205	B	216	ILE	0	0.007	0.018	30.491	0.007	0.007	0.000	0.000	0.000	0.000
206	B	217	TRP	0	-0.023	-0.022	26.930	0.015	0.015	0.000	0.000	0.000	0.000
207	B	218	VAL	0	0.020	0.018	25.717	0.016	0.016	0.000	0.000	0.000	0.000
208	B	219	PRO	0	0.030	0.015	24.798	0.016	0.016	0.000	0.000	0.000	0.000
209	B	220	LEU	0	0.003	-0.005	23.769	0.022	0.022	0.000	0.000	0.000	0.000
210	B	221	LEU	0	0.034	0.012	21.762	0.028	0.028	0.000	0.000	0.000	0.000
211	B	222	ALA	0	0.016	0.043	20.108	0.032	0.032	0.000	0.000	0.000	0.000
212	B	223	ILE	0	0.013	0.007	18.920	0.042	0.042	0.000	0.000	0.000	0.000
213	B	224	ALA	0	0.000	-0.011	17.945	0.052	0.052	0.000	0.000	0.000	0.000
214	B	225	THR	0	-0.001	-0.020	15.460	0.059	0.059	0.000	0.000	0.000	0.000
215	B	226	ILE	0	-0.012	-0.008	14.179	0.086	0.086	0.000	0.000	0.000	0.000
216	B	227	ALA	0	0.019	0.007	13.364	0.100	0.100	0.000	0.000	0.000	0.000
217	B	228	ALA	0	0.006	0.005	12.300	0.147	0.147	0.000	0.000	0.000	0.000
218	B	229	TRP	0	-0.002	-0.024	9.254	0.316	0.316	0.000	0.000	0.000	0.000
219	B	230	SER	0	-0.050	-0.018	8.987	0.231	0.231	0.000	0.000	0.000	0.000
220	B	231	GLY	0	0.035	0.031	9.785	0.149	0.149	0.000	0.000	0.000	0.000
221	B	232	MET	0	-0.064	-0.008	8.664	-0.040	-0.040	0.000	0.000	0.000	0.000
222	B	233	ASN	0	-0.006	-0.018	3.776	-2.180	-1.550	0.004	-0.314	-0.320	0.002
223	B	234	ASP	-1	-0.786	-0.891	2.648	-0.501	0.877	0.294	-0.601	-1.071	0.000
224	B	235	ILE	0	0.010	-0.003	2.214	-4.140	-2.857	5.496	-3.499	-3.279	-0.033
225	B	236	ALA	0	-0.023	-0.004	4.487	-0.445	-0.307	-0.001	-0.007	-0.130	0.000
226	B	237	SER	0	0.011	-0.014	6.873	0.035	0.035	0.000	0.000	0.000	0.000
227	B	238	SER	0	-0.002	0.018	9.541	0.005	0.005	0.000	0.000	0.000	0.000
228	B	239	ARG	1	0.925	0.944	12.124	0.042	0.042	0.000	0.000	0.000	0.000
229	B	240	ALA	0	0.035	0.041	15.247	-0.013	-0.013	0.000	0.000	0.000	0.000
230	B	241	SER	0	0.027	-0.009	15.918	0.019	0.019	0.000	0.000	0.000	0.000
231	B	242	ILE	0	-0.026	-0.010	18.780	-0.006	-0.006	0.000	0.000	0.000	0.000
232	B	243	ALA	0	0.004	0.016	21.225	0.002	0.002	0.000	0.000	0.000	0.000
233	B	244	ASP	-1	-0.831	-0.940	21.568	-0.039	-0.039	0.000	0.000	0.000	0.000
234	B	245	GLN	0	0.003	0.006	21.914	0.005	0.005	0.000	0.000	0.000	0.000
235	B	246	LEU	0	0.032	-0.003	24.597	0.007	0.007	0.000	0.000	0.000	0.000
236	B	247	PRO	0	-0.041	-0.001	26.267	0.003	0.003	0.000	0.000	0.000	0.000
237	B	248	VAL	0	-0.018	0.045	25.997	0.004	0.004	0.000	0.000	0.000	0.000
238	B	249	LEU	0	-0.049	-0.016	28.874	0.005	0.005	0.000	0.000	0.000	0.000
239	B	250	GLN	0	0.000	0.000	30.420	0.002	0.002	0.000	0.000	0.000	0.000
240	B	251	ARG	1	0.979	1.004	33.402	-0.002	-0.002	0.000	0.000	0.000	0.000
241	B	252	LEU	0	0.058	0.012	35.320	0.003	0.003	0.000	0.000	0.000	0.000
242	B	253	HIS	0	-0.057	-0.031	36.489	0.000	0.000	0.000	0.000	0.000	0.000
243	B	254	LEU	0	-0.019	0.008	29.714	0.003	0.003	0.000	0.000	0.000	0.000
244	B	255	TRP	0	0.009	0.004	33.913	0.005	0.005	0.000	0.000	0.000	0.000
245	B	256	LEU	0	0.052	0.020	36.688	0.003	0.003	0.000	0.000	0.000	0.000
246	B	257	LEU	0	0.014	0.015	33.995	0.002	0.002	0.000	0.000	0.000	0.000
247	B	258	SER	0	-0.056	-0.032	33.344	0.004	0.004	0.000	0.000	0.000	0.000
248	B	259	LEU	0	0.044	0.018	34.560	0.003	0.003	0.000	0.000	0.000	0.000
249	B	260	LEU	0	0.025	0.016	37.500	0.002	0.002	0.000	0.000	0.000	0.000
250	B	261	TYR	0	-0.011	0.000	29.029	0.005	0.005	0.000	0.000	0.000	0.000
251	B	262	LEU	0	0.024	0.009	34.604	0.005	0.005	0.000	0.000	0.000	0.000
252	B	263	ALA	0	-0.025	-0.002	36.580	0.002	0.002	0.000	0.000	0.000	0.000
253	B	264	THR	0	0.013	0.013	35.734	0.003	0.003	0.000	0.000	0.000	0.000
254	B	265	PHE	0	0.015	0.000	29.248	0.005	0.005	0.000	0.000	0.000	0.000
255	B	266	GLY	0	0.077	0.038	33.967	0.003	0.003	0.000	0.000	0.000	0.000
256	B	267	SER	0	-0.048	-0.019	35.517	0.000	0.000	0.000	0.000	0.000	0.000
257	B	268	PHE	0	-0.046	0.002	31.480	0.001	0.001	0.000	0.000	0.000	0.000
258	B	269	ILE	0	-0.023	-0.003	30.698	0.003	0.003	0.000	0.000	0.000	0.000
259	B	270	GLY	0	0.036	0.020	34.603	0.000	0.000	0.000	0.000	0.000	0.000
260	B	271	PHE	0	0.026	-0.001	37.933	0.000	0.000	0.000	0.000	0.000	0.000
261	B	272	SER	0	0.037	0.014	35.275	0.001	0.001	0.000	0.000	0.000	0.000
262	B	273	ALA	0	-0.008	-0.005	36.590	0.002	0.002	0.000	0.000	0.000	0.000
263	B	274	GLY	0	-0.041	-0.016	37.872	-0.002	-0.002	0.000	0.000	0.000	0.000
264	B	275	PHE	0	0.004	0.002	41.365	-0.001	-0.001	0.000	0.000	0.000	0.000
265	B	276	ALA	0	0.042	0.030	41.294	-0.002	-0.002	0.000	0.000	0.000	0.000
266	B	277	MET	0	0.033	-0.002	42.893	-0.002	-0.002	0.000	0.000	0.000	0.000
267	B	278	LEU	0	-0.024	0.016	45.174	-0.002	-0.002	0.000	0.000	0.000	0.000
268	B	279	ALA	0	0.001	-0.019	46.555	-0.002	-0.002	0.000	0.000	0.000	0.000
269	B	280	LYS	1	0.882	0.958	47.331	-0.046	-0.046	0.000	0.000	0.000	0.000
270	B	281	THR	0	-0.022	-0.063	49.141	-0.001	-0.001	0.000	0.000	0.000	0.000
271	B	282	GLN	0	0.014	0.041	51.452	0.000	0.000	0.000	0.000	0.000	0.000
272	B	283	PHE	0	0.017	0.015	51.766	-0.001	-0.001	0.000	0.000	0.000	0.000
273	B	284	PRO	0	0.027	0.015	52.502	0.002	0.002	0.000	0.000	0.000	0.000
274	B	285	ASP	-1	-0.936	-0.959	53.441	0.036	0.036	0.000	0.000	0.000	0.000
275	B	286	VAL	0	0.010	0.019	50.264	0.001	0.001	0.000	0.000	0.000	0.000
276	B	287	ASN	0	-0.036	-0.032	47.256	0.003	0.003	0.000	0.000	0.000	0.000
277	B	288	ILE	0	0.044	0.003	45.112	0.002	0.002	0.000	0.000	0.000	0.000
278	B	289	LEU	0	0.016	0.006	40.819	0.002	0.002	0.000	0.000	0.000	0.000
279	B	290	ARG	1	0.957	0.990	42.297	-0.052	-0.052	0.000	0.000	0.000	0.000
280	B	291	LEU	0	-0.022	-0.020	43.208	0.001	0.001	0.000	0.000	0.000	0.000
281	B	292	ALA	0	0.020	0.026	41.273	-0.001	-0.001	0.000	0.000	0.000	0.000
282	B	293	PHE	0	0.057	0.031	37.193	0.000	0.000	0.000	0.000	0.000	0.000
283	B	294	PHE	0	-0.019	-0.014	37.923	0.003	0.003	0.000	0.000	0.000	0.000
284	B	295	GLY	0	0.039	0.024	39.230	0.001	0.001	0.000	0.000	0.000	0.000
285	B	296	PRO	0	0.041	0.004	34.498	0.001	0.001	0.000	0.000	0.000	0.000
286	B	297	PHE	0	-0.034	-0.005	33.945	0.006	0.006	0.000	0.000	0.000	0.000
287	B	298	ILE	0	0.019	0.004	35.009	0.003	0.003	0.000	0.000	0.000	0.000
288	B	299	GLY	0	0.013	0.012	35.849	-0.002	-0.002	0.000	0.000	0.000	0.000
289	B	300	ALA	0	-0.001	-0.012	30.571	0.000	0.000	0.000	0.000	0.000	0.000
290	B	301	ILE	0	0.017	0.004	32.236	0.001	0.001	0.000	0.000	0.000	0.000
291	B	302	ALA	0	0.045	0.017	33.992	-0.001	-0.001	0.000	0.000	0.000	0.000
292	B	303	ARG	1	0.903	0.941	27.798	-0.097	-0.097	0.000	0.000	0.000	0.000
293	B	304	SER	0	-0.116	-0.058	29.555	-0.002	-0.002	0.000	0.000	0.000	0.000
294	B	305	VAL	0	0.026	0.019	31.257	-0.001	-0.001	0.000	0.000	0.000	0.000
295	B	306	GLY	0	0.010	-0.004	34.561	-0.004	-0.004	0.000	0.000	0.000	0.000
296	B	307	GLY	0	-0.024	-0.021	31.435	-0.004	-0.004	0.000	0.000	0.000	0.000
297	B	308	ALA	0	-0.007	0.010	32.466	-0.003	-0.003	0.000	0.000	0.000	0.000
298	B	309	ILE	0	0.022	0.010	33.540	-0.004	-0.004	0.000	0.000	0.000	0.000
299	B	310	SER	0	-0.003	0.007	34.372	-0.004	-0.004	0.000	0.000	0.000	0.000
300	B	311	ASP	-1	-0.887	-0.943	32.034	0.049	0.049	0.000	0.000	0.000	0.000
301	B	312	LYS	1	0.816	0.903	33.680	-0.055	-0.055	0.000	0.000	0.000	0.000
302	B	313	PHE	0	0.001	0.003	38.065	-0.001	-0.001	0.000	0.000	0.000	0.000
303	B	314	GLY	0	-0.011	0.003	39.554	-0.002	-0.002	0.000	0.000	0.000	0.000
304	B	315	GLY	0	0.029	0.012	37.694	0.002	0.002	0.000	0.000	0.000	0.000
305	B	316	VAL	0	0.041	0.000	38.396	0.002	0.002	0.000	0.000	0.000	0.000
306	B	317	ARG	1	0.951	0.985	40.999	-0.027	-0.027	0.000	0.000	0.000	0.000
307	B	318	VAL	0	0.028	0.019	39.551	0.000	0.000	0.000	0.000	0.000	0.000
308	B	319	THR	0	0.063	0.020	38.376	0.002	0.002	0.000	0.000	0.000	0.000
309	B	320	LEU	0	0.021	0.016	40.891	0.000	0.000	0.000	0.000	0.000	0.000
310	B	321	ILE	0	0.002	-0.006	44.120	0.000	0.000	0.000	0.000	0.000	0.000
311	B	322	ASN	0	0.024	0.016	40.482	0.002	0.002	0.000	0.000	0.000	0.000
312	B	323	PHE	0	-0.024	-0.016	39.875	0.001	0.001	0.000	0.000	0.000	0.000
313	B	324	ILE	0	-0.016	0.000	44.526	-0.001	-0.001	0.000	0.000	0.000	0.000
314	B	325	PHE	0	0.010	-0.003	45.861	0.000	0.000	0.000	0.000	0.000	0.000
315	B	326	MET	0	-0.033	0.004	40.741	0.002	0.002	0.000	0.000	0.000	0.000
316	B	327	ALA	0	0.017	0.008	45.624	0.000	0.000	0.000	0.000	0.000	0.000
317	B	328	ILE	0	0.005	-0.005	48.692	-0.001	-0.001	0.000	0.000	0.000	0.000
318	B	329	PHE	0	0.012	0.008	46.453	0.000	0.000	0.000	0.000	0.000	0.000
319	B	330	SER	0	-0.019	-0.003	47.424	0.000	0.000	0.000	0.000	0.000	0.000
320	B	331	ALA	0	-0.010	-0.018	49.214	-0.001	-0.001	0.000	0.000	0.000	0.000
321	B	332	LEU	0	-0.015	-0.010	52.097	-0.001	-0.001	0.000	0.000	0.000	0.000
322	B	333	LEU	0	0.006	0.000	48.352	0.000	0.000	0.000	0.000	0.000	0.000
323	B	334	PHE	0	-0.044	-0.030	52.025	0.000	0.000	0.000	0.000	0.000	0.000
324	B	335	LEU	0	-0.026	0.003	55.177	-0.001	-0.001	0.000	0.000	0.000	0.000
325	B	336	THR	0	-0.033	-0.012	53.411	0.001	0.001	0.000	0.000	0.000	0.000
326	B	337	LEU	0	-0.001	-0.003	52.203	0.001	0.001	0.000	0.000	0.000	0.000
327	B	338	PRO	0	0.048	0.025	55.572	-0.001	-0.001	0.000	0.000	0.000	0.000
328	B	339	GLY	0	-0.005	0.003	58.612	0.000	0.000	0.000	0.000	0.000	0.000
329	B	340	THR	0	-0.070	-0.030	58.542	-0.001	-0.001	0.000	0.000	0.000	0.000
330	B	341	GLY	0	0.050	0.018	59.289	0.000	0.000	0.000	0.000	0.000	0.000
331	B	342	SER	0	-0.058	-0.034	58.755	0.000	0.000	0.000	0.000	0.000	0.000
332	B	343	GLY	0	0.083	0.054	58.370	0.001	0.001	0.000	0.000	0.000	0.000
333	B	344	ASN	0	-0.029	-0.019	56.792	0.001	0.001	0.000	0.000	0.000	0.000
334	B	345	PHE	0	0.049	0.024	48.687	0.001	0.001	0.000	0.000	0.000	0.000
335	B	346	ILE	0	0.001	-0.007	52.191	0.001	0.001	0.000	0.000	0.000	0.000
336	B	347	ALA	0	0.039	0.023	51.840	0.001	0.001	0.000	0.000	0.000	0.000
337	B	348	PHE	0	0.027	0.014	48.695	0.001	0.001	0.000	0.000	0.000	0.000
338	B	349	TYR	0	-0.039	-0.049	43.899	0.001	0.001	0.000	0.000	0.000	0.000
339	B	350	ALA	0	0.007	0.001	47.303	0.002	0.002	0.000	0.000	0.000	0.000
340	B	351	VAL	0	0.030	0.015	47.683	0.001	0.001	0.000	0.000	0.000	0.000
341	B	352	PHE	0	0.046	0.010	43.187	0.001	0.001	0.000	0.000	0.000	0.000
342	B	353	MET	0	-0.069	-0.015	43.099	0.004	0.004	0.000	0.000	0.000	0.000
343	B	354	GLY	0	0.023	0.010	42.935	0.002	0.002	0.000	0.000	0.000	0.000
344	B	355	LEU	0	0.003	0.009	43.213	0.000	0.000	0.000	0.000	0.000	0.000
345	B	356	PHE	0	-0.017	-0.004	37.558	0.001	0.001	0.000	0.000	0.000	0.000
346	B	357	LEU	0	-0.027	-0.010	38.740	0.003	0.003	0.000	0.000	0.000	0.000
347	B	358	THR	0	-0.023	-0.034	39.199	0.001	0.001	0.000	0.000	0.000	0.000
348	B	359	ALA	0	0.052	0.040	37.907	-0.001	-0.001	0.000	0.000	0.000	0.000
349	B	360	GLY	0	-0.009	-0.010	34.911	0.002	0.002	0.000	0.000	0.000	0.000
350	B	361	LEU	0	-0.006	-0.007	34.995	0.001	0.001	0.000	0.000	0.000	0.000
351	B	362	GLY	0	0.043	0.007	36.539	-0.001	-0.001	0.000	0.000	0.000	0.000
352	B	363	SER	0	-0.061	-0.021	32.592	0.001	0.001	0.000	0.000	0.000	0.000
353	B	364	GLY	0	-0.022	-0.016	31.794	0.002	0.002	0.000	0.000	0.000	0.000
354	B	365	SER	0	-0.017	-0.024	32.840	-0.003	-0.003	0.000	0.000	0.000	0.000
355	B	366	THR	0	0.023	0.021	33.572	-0.005	-0.005	0.000	0.000	0.000	0.000
356	B	367	PHE	0	-0.034	-0.019	26.350	-0.002	-0.002	0.000	0.000	0.000	0.000
357	B	368	GLN	0	0.011	-0.003	28.307	0.001	0.001	0.000	0.000	0.000	0.000
358	B	369	MET	0	0.008	0.029	31.718	-0.005	-0.005	0.000	0.000	0.000	0.000
359	B	370	ILE	0	0.021	0.000	30.607	-0.004	-0.004	0.000	0.000	0.000	0.000
360	B	371	ALA	0	-0.014	-0.012	28.744	-0.005	-0.005	0.000	0.000	0.000	0.000
361	B	372	VAL	0	-0.053	-0.023	30.150	-0.005	-0.005	0.000	0.000	0.000	0.000
362	B	373	ILE	0	0.016	0.015	32.864	-0.003	-0.003	0.000	0.000	0.000	0.000
363	B	374	PHE	0	-0.016	-0.011	29.702	-0.004	-0.004	0.000	0.000	0.000	0.000
364	B	375	ARG	1	0.916	0.982	25.196	-0.027	-0.027	0.000	0.000	0.000	0.000
365	B	376	GLN	0	0.056	0.005	30.047	0.001	0.001	0.000	0.000	0.000	0.000
366	B	377	ILE	0	0.028	0.024	33.701	-0.003	-0.003	0.000	0.000	0.000	0.000
367	B	378	THR	0	-0.067	-0.045	31.425	-0.002	-0.002	0.000	0.000	0.000	0.000
368	B	379	ILE	0	-0.074	-0.037	28.863	-0.003	-0.003	0.000	0.000	0.000	0.000
369	B	380	TYR	0	0.009	0.010	32.141	-0.001	-0.001	0.000	0.000	0.000	0.000
370	B	381	ARG	1	0.846	0.920	30.523	0.022	0.022	0.000	0.000	0.000	0.000
371	B	392	ALA	0	-0.042	-0.035	28.192	0.000	0.000	0.000	0.000	0.000	0.000
372	B	393	HIS	0	0.047	0.013	26.483	-0.001	-0.001	0.000	0.000	0.000	0.000
373	B	394	LYS	1	0.814	0.886	22.173	0.066	0.066	0.000	0.000	0.000	0.000
374	B	395	GLU	-1	-0.698	-0.833	23.002	-0.051	-0.051	0.000	0.000	0.000	0.000
375	B	396	ALA	0	0.106	0.078	25.141	0.002	0.002	0.000	0.000	0.000	0.000
376	B	397	VAL	0	-0.069	-0.027	21.428	0.008	0.008	0.000	0.000	0.000	0.000
377	B	398	THR	0	-0.045	-0.021	20.945	0.007	0.007	0.000	0.000	0.000	0.000
378	B	399	GLU	-1	-0.681	-0.872	22.945	-0.012	-0.012	0.000	0.000	0.000	0.000
379	B	400	THR	0	-0.094	-0.072	25.828	0.007	0.007	0.000	0.000	0.000	0.000
380	B	401	ALA	0	-0.013	-0.006	21.341	0.008	0.008	0.000	0.000	0.000	0.000
381	B	402	ALA	0	0.019	0.006	23.462	0.010	0.010	0.000	0.000	0.000	0.000
382	B	403	ALA	0	0.032	0.009	24.282	0.006	0.006	0.000	0.000	0.000	0.000
383	B	404	LEU	0	-0.042	-0.013	24.483	0.006	0.006	0.000	0.000	0.000	0.000
384	B	405	GLY	0	-0.020	-0.007	23.540	0.008	0.008	0.000	0.000	0.000	0.000
385	B	406	PHE	0	0.017	-0.003	24.258	0.005	0.005	0.000	0.000	0.000	0.000
386	B	407	ILE	0	0.002	0.008	27.406	0.003	0.003	0.000	0.000	0.000	0.000
387	B	408	SER	0	0.002	-0.013	25.555	0.006	0.006	0.000	0.000	0.000	0.000
388	B	409	ALA	0	-0.059	-0.034	25.909	0.005	0.005	0.000	0.000	0.000	0.000
389	B	410	ILE	0	-0.013	0.012	27.757	0.001	0.001	0.000	0.000	0.000	0.000
390	B	411	GLY	0	0.056	0.016	30.418	-0.002	-0.002	0.000	0.000	0.000	0.000
391	B	412	ALA	0	-0.017	-0.012	29.271	0.002	0.002	0.000	0.000	0.000	0.000
392	B	413	VAL	0	-0.015	-0.001	31.294	0.001	0.001	0.000	0.000	0.000	0.000
393	B	414	GLY	0	0.041	0.004	34.055	-0.004	-0.004	0.000	0.000	0.000	0.000
394	B	415	GLY	0	-0.019	-0.030	34.856	0.000	0.000	0.000	0.000	0.000	0.000
395	B	416	PHE	0	-0.037	-0.011	35.900	0.000	0.000	0.000	0.000	0.000	0.000
396	B	417	PHE	0	0.036	0.001	37.348	-0.002	-0.002	0.000	0.000	0.000	0.000
397	B	418	ILE	0	0.019	0.021	40.079	-0.001	-0.001	0.000	0.000	0.000	0.000
398	B	419	PRO	0	-0.009	0.000	38.866	-0.002	-0.002	0.000	0.000	0.000	0.000
399	B	420	GLN	0	0.083	0.046	41.342	0.000	0.000	0.000	0.000	0.000	0.000
400	B	421	ALA	0	-0.047	-0.015	43.101	-0.003	-0.003	0.000	0.000	0.000	0.000
401	B	422	PHE	0	0.031	-0.005	44.267	-0.001	-0.001	0.000	0.000	0.000	0.000
402	B	423	GLY	0	0.017	0.008	45.640	-0.001	-0.001	0.000	0.000	0.000	0.000
403	B	424	MET	0	-0.026	-0.032	45.462	-0.002	-0.002	0.000	0.000	0.000	0.000
404	B	425	SER	0	-0.129	-0.101	48.998	-0.002	-0.002	0.000	0.000	0.000	0.000
405	B	426	LEU	0	0.001	-0.010	49.723	-0.001	-0.001	0.000	0.000	0.000	0.000
406	B	427	ASN	0	-0.009	-0.003	50.667	0.000	0.000	0.000	0.000	0.000	0.000
407	B	428	MET	0	-0.041	-0.012	51.184	-0.001	-0.001	0.000	0.000	0.000	0.000
408	B	429	THR	0	-0.031	-0.023	54.775	-0.001	-0.001	0.000	0.000	0.000	0.000
409	B	430	GLY	0	0.040	0.043	55.208	0.000	0.000	0.000	0.000	0.000	0.000
410	B	431	SER	0	0.038	0.013	54.855	0.002	0.002	0.000	0.000	0.000	0.000
411	B	432	PRO	0	0.060	0.096	50.728	0.000	0.000	0.000	0.000	0.000	0.000
412	B	433	VAL	0	0.029	0.002	51.310	0.000	0.000	0.000	0.000	0.000	0.000
413	B	434	GLY	0	0.022	0.012	53.264	0.000	0.000	0.000	0.000	0.000	0.000
414	B	435	ALA	0	0.006	0.008	47.663	-0.001	-0.001	0.000	0.000	0.000	0.000
415	B	436	MET	0	-0.002	0.007	49.025	0.000	0.000	0.000	0.000	0.000	0.000
416	B	437	LYS	1	0.974	0.991	50.183	-0.022	-0.022	0.000	0.000	0.000	0.000
417	B	438	VAL	0	0.002	0.007	47.103	-0.001	-0.001	0.000	0.000	0.000	0.000
418	B	439	PHE	0	-0.004	-0.010	44.574	0.000	0.000	0.000	0.000	0.000	0.000
419	B	440	LEU	0	0.009	0.015	47.350	0.000	0.000	0.000	0.000	0.000	0.000
420	B	441	ILE	0	0.006	0.003	49.300	0.000	0.000	0.000	0.000	0.000	0.000
421	B	442	PHE	0	-0.037	-0.011	40.695	-0.001	-0.001	0.000	0.000	0.000	0.000
422	B	443	TYR	0	0.034	-0.006	41.885	0.000	0.000	0.000	0.000	0.000	0.000
423	B	444	ILE	0	0.029	0.011	46.342	0.000	0.000	0.000	0.000	0.000	0.000
424	B	445	VAL	0	0.021	0.012	45.996	-0.001	-0.001	0.000	0.000	0.000	0.000
425	B	446	CYS	0	-0.042	-0.019	42.515	0.000	0.000	0.000	0.000	0.000	0.000
426	B	447	VAL	0	0.010	0.014	44.831	0.000	0.000	0.000	0.000	0.000	0.000
427	B	448	LEU	0	0.022	-0.012	46.891	-0.001	-0.001	0.000	0.000	0.000	0.000
428	B	449	LEU	0	-0.007	0.007	42.553	-0.002	-0.002	0.000	0.000	0.000	0.000
429	B	450	THR	0	-0.079	-0.049	42.316	0.000	0.000	0.000	0.000	0.000	0.000
430	B	451	TRP	0	-0.076	-0.034	44.219	0.000	0.000	0.000	0.000	0.000	0.000
431	B	452	LEU	0	-0.034	-0.009	47.609	-0.001	-0.001	0.000	0.000	0.000	0.000
432	B	453	VAL	0	-0.032	0.005	42.305	-0.001	-0.001	0.000	0.000	0.000	0.000
433	B	454	TYR	0	0.030	0.007	38.385	-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)