FMO DATABASE

FMODB ID: ZY5GN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-7517840.730012
FMO2-HF: Nuclear repulsion	7355868.784841
FMO2-HF: Total energy	-161971.945171
FMO2-MP2: Total energy	-162446.065857

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.
-11.355	-5.548	6.234	-5.042	-6.999	-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 : -0.025 / q_NPA : -0.022

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	0.875	0.914	2.909	-0.746	1.835	0.636	-0.918	-2.299	-0.002
4	B	15	ASP	-1	-0.828	-0.884	3.674	-0.660	-0.572	0.022	0.036	-0.146	0.000
5	B	16	TRP	0	0.002	0.000	6.231	0.183	0.183	0.000	0.000	0.000	0.000
6	B	17	LYS	1	0.881	0.925	7.838	0.125	0.125	0.000	0.000	0.000	0.000
7	B	18	PRO	0	0.004	0.007	10.973	0.016	0.016	0.000	0.000	0.000	0.000
8	B	19	GLU	-1	-0.824	-0.910	13.471	0.011	0.011	0.000	0.000	0.000	0.000
9	B	20	ASN	0	0.017	-0.001	16.327	0.026	0.026	0.000	0.000	0.000	0.000
10	B	21	PRO	0	0.073	0.027	17.589	0.009	0.009	0.000	0.000	0.000	0.000
11	B	22	ALA	0	0.053	0.042	19.293	0.018	0.018	0.000	0.000	0.000	0.000
12	B	23	PHE	0	0.020	0.011	9.684	0.029	0.029	0.000	0.000	0.000	0.000
13	B	24	TRP	0	0.002	0.011	14.738	0.045	0.045	0.000	0.000	0.000	0.000
14	B	25	GLU	-1	-0.849	-0.924	16.490	0.164	0.164	0.000	0.000	0.000	0.000
15	B	26	ASN	0	0.022	0.024	17.714	0.027	0.027	0.000	0.000	0.000	0.000
16	B	27	LYS	1	0.916	0.949	11.488	-0.257	-0.257	0.000	0.000	0.000	0.000
17	B	28	GLY	0	0.094	0.049	12.582	-0.019	-0.019	0.000	0.000	0.000	0.000
18	B	29	LYS	1	0.815	0.886	13.267	-0.047	-0.047	0.000	0.000	0.000	0.000
19	B	30	HIS	0	0.006	0.003	14.620	0.044	0.044	0.000	0.000	0.000	0.000
20	B	31	ILE	0	0.014	0.013	8.380	0.055	0.055	0.000	0.000	0.000	0.000
21	B	32	ALA	0	0.001	0.009	11.629	0.117	0.117	0.000	0.000	0.000	0.000
22	B	33	ARG	1	0.962	0.975	13.077	-0.233	-0.233	0.000	0.000	0.000	0.000
23	B	34	ARG	1	0.903	0.957	8.644	-1.417	-1.417	0.000	0.000	0.000	0.000
24	B	35	ASN	0	0.000	-0.024	8.689	0.121	0.121	0.000	0.000	0.000	0.000
25	B	36	LEU	0	-0.006	0.005	12.288	-0.044	-0.044	0.000	0.000	0.000	0.000
26	B	37	TRP	0	0.028	0.005	15.701	-0.042	-0.042	0.000	0.000	0.000	0.000
27	B	38	ILE	0	0.016	0.008	13.095	-0.040	-0.040	0.000	0.000	0.000	0.000
28	B	39	SER	0	-0.006	-0.013	14.121	-0.043	-0.043	0.000	0.000	0.000	0.000
29	B	40	VAL	0	-0.011	-0.007	15.702	-0.050	-0.050	0.000	0.000	0.000	0.000
30	B	41	SER	0	-0.032	-0.005	18.926	-0.045	-0.045	0.000	0.000	0.000	0.000
31	B	42	CYS	0	-0.007	-0.002	16.667	-0.010	-0.010	0.000	0.000	0.000	0.000
32	B	43	LEU	0	-0.023	-0.003	18.991	-0.042	-0.042	0.000	0.000	0.000	0.000
33	B	44	LEU	0	0.007	0.013	20.801	-0.028	-0.028	0.000	0.000	0.000	0.000
34	B	45	LEU	0	0.036	0.000	21.504	-0.022	-0.022	0.000	0.000	0.000	0.000
35	B	46	ALA	0	-0.026	-0.007	21.455	-0.019	-0.019	0.000	0.000	0.000	0.000
36	B	47	PHE	0	0.014	-0.013	23.555	-0.023	-0.023	0.000	0.000	0.000	0.000
37	B	48	CYS	0	-0.112	-0.037	26.535	-0.010	-0.010	0.000	0.000	0.000	0.000
38	B	49	VAL	0	0.028	0.002	25.738	-0.012	-0.012	0.000	0.000	0.000	0.000
39	B	50	TRP	0	-0.054	0.007	26.979	-0.011	-0.011	0.000	0.000	0.000	0.000
40	B	51	MET	0	0.003	-0.004	28.706	-0.008	-0.008	0.000	0.000	0.000	0.000
41	B	52	LEU	0	0.053	0.038	31.479	-0.006	-0.006	0.000	0.000	0.000	0.000
42	B	53	PHE	0	0.056	0.003	33.313	-0.005	-0.005	0.000	0.000	0.000	0.000
43	B	54	SER	0	-0.054	-0.017	35.503	-0.005	-0.005	0.000	0.000	0.000	0.000
44	B	55	ALA	0	0.010	0.005	37.300	-0.004	-0.004	0.000	0.000	0.000	0.000
45	B	56	VAL	0	-0.015	0.001	36.466	-0.001	-0.001	0.000	0.000	0.000	0.000
46	B	57	THR	0	0.055	0.010	39.480	-0.003	-0.003	0.000	0.000	0.000	0.000
47	B	58	VAL	0	-0.018	-0.015	42.106	-0.003	-0.003	0.000	0.000	0.000	0.000
48	B	59	ASN	0	-0.014	-0.015	41.699	-0.005	-0.005	0.000	0.000	0.000	0.000
49	B	60	LEU	0	0.027	0.027	41.448	-0.001	-0.001	0.000	0.000	0.000	0.000
50	B	61	ASN	0	-0.010	-0.022	44.515	0.000	0.000	0.000	0.000	0.000	0.000
51	B	62	LYS	1	0.861	0.946	46.538	-0.057	-0.057	0.000	0.000	0.000	0.000
52	B	63	ILE	0	-0.039	-0.022	44.465	0.000	0.000	0.000	0.000	0.000	0.000
53	B	64	GLY	0	0.037	0.020	47.740	0.000	0.000	0.000	0.000	0.000	0.000
54	B	65	PHE	0	-0.065	-0.013	43.131	-0.002	-0.002	0.000	0.000	0.000	0.000
55	B	66	ASN	0	-0.003	-0.013	48.365	-0.001	-0.001	0.000	0.000	0.000	0.000
56	B	67	PHE	0	-0.012	0.002	44.169	-0.001	-0.001	0.000	0.000	0.000	0.000
57	B	68	THR	0	0.018	-0.004	48.580	0.000	0.000	0.000	0.000	0.000	0.000
58	B	69	THR	0	0.043	0.002	48.033	0.002	0.002	0.000	0.000	0.000	0.000
59	B	70	ASP	-1	-0.840	-0.908	46.994	0.037	0.037	0.000	0.000	0.000	0.000
60	B	71	GLN	0	0.038	0.031	45.203	0.002	0.002	0.000	0.000	0.000	0.000
61	B	72	LEU	0	0.023	0.011	43.338	0.003	0.003	0.000	0.000	0.000	0.000
62	B	73	PHE	0	-0.012	-0.022	42.080	0.004	0.004	0.000	0.000	0.000	0.000
63	B	74	LEU	0	0.007	0.018	40.914	0.002	0.002	0.000	0.000	0.000	0.000
64	B	75	LEU	0	-0.018	-0.011	38.756	0.003	0.003	0.000	0.000	0.000	0.000
65	B	76	THR	0	-0.085	-0.042	37.401	0.004	0.004	0.000	0.000	0.000	0.000
66	B	77	ALA	0	0.012	0.015	36.574	0.004	0.004	0.000	0.000	0.000	0.000
67	B	78	LEU	0	0.002	-0.001	36.011	0.000	0.000	0.000	0.000	0.000	0.000
68	B	79	PRO	0	0.022	0.024	31.468	0.000	0.000	0.000	0.000	0.000	0.000
69	B	80	SER	0	-0.028	-0.024	31.183	0.005	0.005	0.000	0.000	0.000	0.000
70	B	81	VAL	0	0.020	0.010	31.731	-0.001	-0.001	0.000	0.000	0.000	0.000
71	B	82	SER	0	-0.008	0.006	28.353	-0.005	-0.005	0.000	0.000	0.000	0.000
72	B	83	GLY	0	-0.010	0.004	26.906	0.003	0.003	0.000	0.000	0.000	0.000
73	B	84	ALA	0	-0.062	-0.050	26.683	0.003	0.003	0.000	0.000	0.000	0.000
74	B	85	LEU	0	0.014	0.020	28.343	-0.005	-0.005	0.000	0.000	0.000	0.000
75	B	86	LEU	0	0.031	0.013	23.691	-0.006	-0.006	0.000	0.000	0.000	0.000
76	B	87	ARG	1	0.842	0.924	22.508	-0.094	-0.094	0.000	0.000	0.000	0.000
77	B	88	VAL	0	0.008	-0.008	21.565	0.004	0.004	0.000	0.000	0.000	0.000
78	B	89	PRO	0	0.035	0.023	20.873	-0.006	-0.006	0.000	0.000	0.000	0.000
79	B	90	TYR	0	0.063	0.020	18.355	-0.009	-0.009	0.000	0.000	0.000	0.000
80	B	91	SER	0	-0.062	-0.014	16.852	0.012	0.012	0.000	0.000	0.000	0.000
81	B	92	PHE	0	-0.046	-0.040	15.884	0.002	0.002	0.000	0.000	0.000	0.000
82	B	93	MET	0	0.038	0.033	14.806	-0.034	-0.034	0.000	0.000	0.000	0.000
83	B	94	VAL	0	-0.004	-0.002	10.785	0.009	0.009	0.000	0.000	0.000	0.000
84	B	95	PRO	0	-0.090	-0.040	9.494	0.019	0.019	0.000	0.000	0.000	0.000
85	B	96	ILE	0	0.010	0.017	9.888	-0.088	-0.088	0.000	0.000	0.000	0.000
86	B	97	PHE	0	-0.006	-0.010	8.776	-0.074	-0.074	0.000	0.000	0.000	0.000
87	B	98	GLY	0	0.042	0.032	6.517	0.068	0.068	0.000	0.000	0.000	0.000
88	B	99	GLY	0	-0.009	-0.016	7.412	0.036	0.036	0.000	0.000	0.000	0.000
89	B	100	ARG	1	0.844	0.937	4.936	-1.725	-1.725	0.000	0.000	0.000	0.000
90	B	101	ARG	1	0.969	0.990	6.592	-0.290	-0.290	0.000	0.000	0.000	0.000
91	B	102	TRP	0	0.007	0.009	9.692	-0.115	-0.115	0.000	0.000	0.000	0.000
92	B	103	THR	0	-0.042	-0.027	11.775	-0.087	-0.087	0.000	0.000	0.000	0.000
93	B	104	VAL	0	0.008	-0.003	10.764	-0.058	-0.058	0.000	0.000	0.000	0.000
94	B	105	PHE	0	0.056	0.035	13.509	-0.059	-0.059	0.000	0.000	0.000	0.000
95	B	106	SER	0	-0.044	-0.024	15.562	-0.038	-0.038	0.000	0.000	0.000	0.000
96	B	107	THR	0	-0.014	-0.020	16.600	-0.019	-0.019	0.000	0.000	0.000	0.000
97	B	108	ALA	0	0.048	0.024	17.805	-0.021	-0.021	0.000	0.000	0.000	0.000
98	B	109	ILE	0	-0.037	-0.012	19.532	-0.024	-0.024	0.000	0.000	0.000	0.000
99	B	110	LEU	0	0.017	0.007	21.606	-0.018	-0.018	0.000	0.000	0.000	0.000
100	B	111	ILE	0	0.024	0.008	21.962	-0.013	-0.013	0.000	0.000	0.000	0.000
101	B	112	ILE	0	0.008	0.018	24.214	-0.012	-0.012	0.000	0.000	0.000	0.000
102	B	113	PRO	0	0.007	0.006	26.186	-0.008	-0.008	0.000	0.000	0.000	0.000
103	B	114	CYS	0	-0.028	-0.004	27.231	-0.004	-0.004	0.000	0.000	0.000	0.000
104	B	115	VAL	0	0.023	-0.009	28.957	-0.008	-0.008	0.000	0.000	0.000	0.000
105	B	116	TRP	0	0.011	0.014	30.751	-0.007	-0.007	0.000	0.000	0.000	0.000
106	B	117	LEU	0	0.004	-0.005	32.600	-0.007	-0.007	0.000	0.000	0.000	0.000
107	B	118	GLY	0	0.007	-0.005	33.653	-0.004	-0.004	0.000	0.000	0.000	0.000
108	B	119	ILE	0	-0.012	-0.009	34.137	-0.004	-0.004	0.000	0.000	0.000	0.000
109	B	120	ALA	0	-0.033	-0.022	37.107	-0.004	-0.004	0.000	0.000	0.000	0.000
110	B	121	VAL	0	-0.021	-0.020	38.402	-0.004	-0.004	0.000	0.000	0.000	0.000
111	B	122	GLN	0	0.033	0.041	39.584	-0.001	-0.001	0.000	0.000	0.000	0.000
112	B	123	ASN	0	0.013	0.003	42.230	-0.004	-0.004	0.000	0.000	0.000	0.000
113	B	124	PRO	0	0.033	0.016	44.191	0.001	0.001	0.000	0.000	0.000	0.000
114	B	125	ASN	0	0.006	-0.011	46.537	-0.002	-0.002	0.000	0.000	0.000	0.000
115	B	126	THR	0	-0.046	0.002	41.584	-0.001	-0.001	0.000	0.000	0.000	0.000
116	B	127	PRO	0	0.046	0.014	42.927	0.000	0.000	0.000	0.000	0.000	0.000
117	B	128	PHE	0	0.050	0.011	42.634	0.002	0.002	0.000	0.000	0.000	0.000
118	B	129	GLY	0	0.007	-0.001	41.677	0.002	0.002	0.000	0.000	0.000	0.000
119	B	130	ILE	0	0.006	0.005	37.500	0.001	0.001	0.000	0.000	0.000	0.000
120	B	131	PHE	0	0.045	0.004	37.214	0.004	0.004	0.000	0.000	0.000	0.000
121	B	132	ILE	0	0.024	0.034	37.184	0.003	0.003	0.000	0.000	0.000	0.000
122	B	133	VAL	0	0.005	0.004	33.997	0.003	0.003	0.000	0.000	0.000	0.000
123	B	134	ILE	0	-0.012	-0.005	32.718	0.006	0.006	0.000	0.000	0.000	0.000
124	B	135	ALA	0	0.031	0.020	32.519	0.007	0.007	0.000	0.000	0.000	0.000
125	B	136	LEU	0	0.008	-0.008	31.541	0.005	0.005	0.000	0.000	0.000	0.000
126	B	137	LEU	0	-0.013	-0.001	27.713	0.007	0.007	0.000	0.000	0.000	0.000
127	B	138	CYS	0	-0.033	-0.026	27.706	0.012	0.012	0.000	0.000	0.000	0.000
128	B	139	GLY	0	-0.014	-0.012	28.557	0.008	0.008	0.000	0.000	0.000	0.000
129	B	140	PHE	0	-0.022	-0.018	23.675	0.001	0.001	0.000	0.000	0.000	0.000
130	B	141	ALA	0	-0.030	0.005	23.348	0.010	0.010	0.000	0.000	0.000	0.000
131	B	142	GLY	0	0.087	0.036	24.416	0.007	0.007	0.000	0.000	0.000	0.000
132	B	143	ALA	0	-0.066	-0.029	22.358	-0.008	-0.008	0.000	0.000	0.000	0.000
133	B	144	ASN	0	0.028	-0.006	19.359	-0.015	-0.015	0.000	0.000	0.000	0.000
134	B	145	PHE	0	0.014	0.011	19.194	0.024	0.024	0.000	0.000	0.000	0.000
135	B	146	ALA	0	0.025	0.012	20.091	0.008	0.008	0.000	0.000	0.000	0.000
136	B	147	SER	0	0.020	0.013	15.568	-0.004	-0.004	0.000	0.000	0.000	0.000
137	B	148	SER	0	0.007	0.003	15.133	0.023	0.023	0.000	0.000	0.000	0.000
138	B	149	MET	0	-0.028	-0.001	16.572	0.027	0.027	0.000	0.000	0.000	0.000
139	B	150	GLY	0	-0.006	-0.003	16.070	-0.012	-0.012	0.000	0.000	0.000	0.000
140	B	151	ASN	0	0.008	0.006	10.111	-0.020	-0.020	0.000	0.000	0.000	0.000
141	B	152	ILE	0	0.008	0.011	11.664	0.037	0.037	0.000	0.000	0.000	0.000
142	B	153	SER	0	-0.025	-0.018	13.752	-0.023	-0.023	0.000	0.000	0.000	0.000
143	B	154	PHE	0	0.014	-0.002	10.163	-0.037	-0.037	0.000	0.000	0.000	0.000
144	B	155	PHE	0	-0.016	0.005	7.439	-0.096	-0.096	0.000	0.000	0.000	0.000
145	B	156	PHE	0	0.027	0.002	12.295	-0.018	-0.018	0.000	0.000	0.000	0.000
146	B	157	PRO	0	0.016	0.019	15.732	-0.027	-0.027	0.000	0.000	0.000	0.000
147	B	158	LYS	1	0.915	0.945	17.258	-0.019	-0.019	0.000	0.000	0.000	0.000
148	B	159	ALA	0	0.018	0.008	19.024	-0.001	-0.001	0.000	0.000	0.000	0.000
149	B	160	LYS	1	0.890	0.936	19.572	-0.116	-0.116	0.000	0.000	0.000	0.000
150	B	161	GLN	0	0.006	0.011	16.104	0.002	0.002	0.000	0.000	0.000	0.000
151	B	162	GLY	0	0.026	0.025	20.268	0.003	0.003	0.000	0.000	0.000	0.000
152	B	163	SER	0	0.045	0.007	23.246	0.002	0.002	0.000	0.000	0.000	0.000
153	B	164	ALA	0	-0.001	0.014	18.516	0.006	0.006	0.000	0.000	0.000	0.000
154	B	165	LEU	0	0.027	0.010	18.189	0.019	0.019	0.000	0.000	0.000	0.000
155	B	166	GLY	0	0.015	0.006	21.154	0.003	0.003	0.000	0.000	0.000	0.000
156	B	167	ILE	0	-0.009	-0.004	21.875	-0.001	-0.001	0.000	0.000	0.000	0.000
157	B	168	ASN	0	0.025	0.006	18.070	0.037	0.037	0.000	0.000	0.000	0.000
158	B	169	GLY	0	0.017	-0.001	20.882	0.000	0.000	0.000	0.000	0.000	0.000
159	B	170	GLY	0	-0.043	-0.016	23.243	-0.007	-0.007	0.000	0.000	0.000	0.000
160	B	171	LEU	0	0.002	0.005	23.373	-0.008	-0.008	0.000	0.000	0.000	0.000
161	B	172	GLY	0	0.020	0.005	23.512	0.001	0.001	0.000	0.000	0.000	0.000
162	B	173	ASN	0	-0.008	-0.008	24.193	-0.011	-0.011	0.000	0.000	0.000	0.000
163	B	174	LEU	0	0.024	0.008	27.717	-0.007	-0.007	0.000	0.000	0.000	0.000
164	B	175	GLY	0	0.047	0.033	27.558	-0.006	-0.006	0.000	0.000	0.000	0.000
165	B	176	VAL	0	0.021	0.018	28.464	-0.004	-0.004	0.000	0.000	0.000	0.000
166	B	177	SER	0	-0.008	-0.002	31.417	-0.003	-0.003	0.000	0.000	0.000	0.000
167	B	178	VAL	0	0.025	0.015	29.634	-0.004	-0.004	0.000	0.000	0.000	0.000
168	B	179	MET	0	0.038	0.048	30.874	-0.007	-0.007	0.000	0.000	0.000	0.000
169	B	180	GLN	0	-0.083	-0.060	32.589	-0.006	-0.006	0.000	0.000	0.000	0.000
170	B	181	LEU	0	-0.038	-0.020	35.340	-0.006	-0.006	0.000	0.000	0.000	0.000
171	B	182	VAL	0	-0.015	-0.015	32.038	-0.003	-0.003	0.000	0.000	0.000	0.000
172	B	183	ALA	0	0.002	-0.004	35.000	-0.004	-0.004	0.000	0.000	0.000	0.000
173	B	184	PRO	0	-0.026	-0.018	36.457	-0.004	-0.004	0.000	0.000	0.000	0.000
174	B	185	LEU	0	-0.002	0.005	38.263	-0.004	-0.004	0.000	0.000	0.000	0.000
175	B	186	VAL	0	-0.001	-0.003	35.471	-0.002	-0.002	0.000	0.000	0.000	0.000
176	B	187	ILE	0	-0.010	0.000	38.550	-0.001	-0.001	0.000	0.000	0.000	0.000
177	B	188	PHE	0	-0.041	-0.002	40.724	-0.003	-0.003	0.000	0.000	0.000	0.000
178	B	189	VAL	0	0.031	0.014	40.078	-0.002	-0.002	0.000	0.000	0.000	0.000
179	B	190	PRO	0	0.037	0.027	40.559	0.004	0.004	0.000	0.000	0.000	0.000
180	B	191	VAL	0	-0.025	-0.024	35.268	0.000	0.000	0.000	0.000	0.000	0.000
181	B	192	PHE	0	0.009	-0.008	32.536	0.003	0.003	0.000	0.000	0.000	0.000
182	B	193	ALA	0	0.059	0.029	37.949	-0.002	-0.002	0.000	0.000	0.000	0.000
183	B	194	PHE	0	-0.020	-0.009	34.719	-0.003	-0.003	0.000	0.000	0.000	0.000
184	B	195	LEU	0	-0.045	-0.020	34.364	-0.001	-0.001	0.000	0.000	0.000	0.000
185	B	196	GLY	0	0.005	0.008	38.945	-0.002	-0.002	0.000	0.000	0.000	0.000
186	B	197	VAL	0	-0.097	-0.038	37.865	-0.002	-0.002	0.000	0.000	0.000	0.000
187	B	198	ASN	0	0.016	0.013	41.125	-0.002	-0.002	0.000	0.000	0.000	0.000
188	B	199	GLY	0	0.007	0.002	43.431	0.004	0.004	0.000	0.000	0.000	0.000
189	B	200	VAL	0	-0.017	-0.018	45.760	-0.003	-0.003	0.000	0.000	0.000	0.000
190	B	201	PRO	0	-0.010	-0.003	48.664	0.001	0.001	0.000	0.000	0.000	0.000
191	B	202	GLN	0	-0.014	-0.034	47.631	-0.001	-0.001	0.000	0.000	0.000	0.000
192	B	203	ALA	0	-0.012	-0.014	52.588	0.000	0.000	0.000	0.000	0.000	0.000
193	B	204	ASP	-1	-0.899	-0.954	53.527	0.043	0.043	0.000	0.000	0.000	0.000
194	B	205	GLY	0	-0.004	0.012	53.073	0.002	0.002	0.000	0.000	0.000	0.000
195	B	206	SER	0	-0.019	-0.004	49.002	0.003	0.003	0.000	0.000	0.000	0.000
196	B	207	VAL	0	0.022	0.015	46.633	-0.002	-0.002	0.000	0.000	0.000	0.000
197	B	208	MET	0	-0.049	-0.010	43.999	0.003	0.003	0.000	0.000	0.000	0.000
198	B	209	SER	0	0.026	0.030	41.058	-0.002	-0.002	0.000	0.000	0.000	0.000
199	B	210	LEU	0	-0.042	-0.027	39.829	0.004	0.004	0.000	0.000	0.000	0.000
200	B	211	ALA	0	0.094	0.051	36.928	0.002	0.002	0.000	0.000	0.000	0.000
201	B	212	ASN	0	0.035	0.005	35.566	0.006	0.006	0.000	0.000	0.000	0.000
202	B	213	ALA	0	-0.020	-0.009	34.479	0.008	0.008	0.000	0.000	0.000	0.000
203	B	214	ALA	0	-0.033	-0.020	32.567	0.004	0.004	0.000	0.000	0.000	0.000
204	B	215	TRP	0	-0.020	-0.020	31.062	0.009	0.009	0.000	0.000	0.000	0.000
205	B	216	ILE	0	0.001	0.016	30.626	0.007	0.007	0.000	0.000	0.000	0.000
206	B	217	TRP	0	-0.020	-0.020	27.005	0.015	0.015	0.000	0.000	0.000	0.000
207	B	218	VAL	0	0.030	0.020	25.728	0.017	0.017	0.000	0.000	0.000	0.000
208	B	219	PRO	0	0.029	0.013	24.809	0.017	0.017	0.000	0.000	0.000	0.000
209	B	220	LEU	0	0.001	0.001	23.780	0.023	0.023	0.000	0.000	0.000	0.000
210	B	221	LEU	0	0.031	0.009	21.789	0.030	0.030	0.000	0.000	0.000	0.000
211	B	222	ALA	0	0.012	0.034	20.120	0.034	0.034	0.000	0.000	0.000	0.000
212	B	223	ILE	0	0.009	0.002	18.931	0.045	0.045	0.000	0.000	0.000	0.000
213	B	224	ALA	0	0.005	-0.003	17.958	0.055	0.055	0.000	0.000	0.000	0.000
214	B	225	THR	0	-0.022	-0.025	15.635	0.064	0.064	0.000	0.000	0.000	0.000
215	B	226	ILE	0	-0.014	-0.011	14.190	0.090	0.090	0.000	0.000	0.000	0.000
216	B	227	ALA	0	0.020	0.009	13.374	0.102	0.102	0.000	0.000	0.000	0.000
217	B	228	ALA	0	0.011	0.006	12.279	0.152	0.152	0.000	0.000	0.000	0.000
218	B	229	TRP	0	-0.006	-0.023	8.878	0.336	0.336	0.000	0.000	0.000	0.000
219	B	230	SER	0	-0.032	-0.015	8.997	0.228	0.228	0.000	0.000	0.000	0.000
220	B	231	GLY	0	0.016	0.021	9.785	0.151	0.151	0.000	0.000	0.000	0.000
221	B	232	MET	0	-0.050	-0.005	8.664	-0.050	-0.050	0.000	0.000	0.000	0.000
222	B	233	ASN	0	-0.005	-0.012	4.270	-1.285	-1.001	-0.001	-0.090	-0.193	0.000
223	B	234	ASP	-1	-0.777	-0.885	2.575	-1.153	0.123	0.390	-0.622	-1.044	0.001
224	B	235	ILE	0	-0.004	-0.018	2.224	-3.944	-2.504	5.188	-3.442	-3.186	-0.032
225	B	236	ALA	0	-0.003	0.008	4.297	-0.451	-0.313	-0.001	-0.006	-0.131	0.000
226	B	237	SER	0	0.007	-0.012	7.021	0.020	0.020	0.000	0.000	0.000	0.000
227	B	238	SER	0	-0.004	0.015	9.618	0.000	0.000	0.000	0.000	0.000	0.000
228	B	239	ARG	1	0.922	0.938	12.149	0.031	0.031	0.000	0.000	0.000	0.000
229	B	240	ALA	0	0.030	0.041	15.300	-0.015	-0.015	0.000	0.000	0.000	0.000
230	B	241	SER	0	0.032	-0.011	16.135	0.019	0.019	0.000	0.000	0.000	0.000
231	B	242	ILE	0	-0.028	-0.007	19.053	-0.006	-0.006	0.000	0.000	0.000	0.000
232	B	243	ALA	0	-0.002	0.007	21.278	0.002	0.002	0.000	0.000	0.000	0.000
233	B	244	ASP	-1	-0.824	-0.934	21.509	-0.032	-0.032	0.000	0.000	0.000	0.000
234	B	245	GLN	0	-0.009	0.011	22.023	0.006	0.006	0.000	0.000	0.000	0.000
235	B	246	LEU	0	0.044	-0.002	24.574	0.007	0.007	0.000	0.000	0.000	0.000
236	B	247	PRO	0	-0.025	0.004	26.293	0.003	0.003	0.000	0.000	0.000	0.000
237	B	248	VAL	0	-0.041	0.041	25.805	0.004	0.004	0.000	0.000	0.000	0.000
238	B	249	LEU	0	-0.052	-0.019	28.606	0.005	0.005	0.000	0.000	0.000	0.000
239	B	250	GLN	0	-0.001	-0.002	30.475	0.002	0.002	0.000	0.000	0.000	0.000
240	B	251	ARG	1	0.969	0.998	32.812	-0.006	-0.006	0.000	0.000	0.000	0.000
241	B	252	LEU	0	0.061	0.015	35.268	0.003	0.003	0.000	0.000	0.000	0.000
242	B	253	HIS	0	-0.050	-0.030	36.511	0.001	0.001	0.000	0.000	0.000	0.000
243	B	254	LEU	0	-0.011	0.009	29.760	0.003	0.003	0.000	0.000	0.000	0.000
244	B	255	TRP	0	0.000	0.001	33.679	0.005	0.005	0.000	0.000	0.000	0.000
245	B	256	LEU	0	0.056	0.026	36.759	0.003	0.003	0.000	0.000	0.000	0.000
246	B	257	LEU	0	0.015	0.016	34.066	0.002	0.002	0.000	0.000	0.000	0.000
247	B	258	SER	0	-0.056	-0.029	33.556	0.004	0.004	0.000	0.000	0.000	0.000
248	B	259	LEU	0	0.027	0.015	34.644	0.004	0.004	0.000	0.000	0.000	0.000
249	B	260	LEU	0	0.036	0.016	37.692	0.002	0.002	0.000	0.000	0.000	0.000
250	B	261	TYR	0	-0.018	0.000	28.595	0.005	0.005	0.000	0.000	0.000	0.000
251	B	262	LEU	0	-0.001	0.003	34.603	0.005	0.005	0.000	0.000	0.000	0.000
252	B	263	ALA	0	-0.002	0.009	36.594	0.002	0.002	0.000	0.000	0.000	0.000
253	B	264	THR	0	-0.006	-0.010	36.039	0.002	0.002	0.000	0.000	0.000	0.000
254	B	265	PHE	0	0.003	-0.002	29.008	0.005	0.005	0.000	0.000	0.000	0.000
255	B	266	GLY	0	0.076	0.035	33.964	0.004	0.004	0.000	0.000	0.000	0.000
256	B	267	SER	0	-0.047	-0.023	35.513	0.001	0.001	0.000	0.000	0.000	0.000
257	B	268	PHE	0	-0.021	0.006	31.716	0.001	0.001	0.000	0.000	0.000	0.000
258	B	269	ILE	0	-0.022	0.009	30.662	0.003	0.003	0.000	0.000	0.000	0.000
259	B	270	GLY	0	0.041	0.028	34.596	0.000	0.000	0.000	0.000	0.000	0.000
260	B	271	PHE	0	0.030	-0.005	37.925	0.000	0.000	0.000	0.000	0.000	0.000
261	B	272	SER	0	0.012	-0.012	35.242	0.001	0.001	0.000	0.000	0.000	0.000
262	B	273	ALA	0	-0.026	-0.012	36.263	0.002	0.002	0.000	0.000	0.000	0.000
263	B	274	GLY	0	-0.024	-0.016	37.862	-0.002	-0.002	0.000	0.000	0.000	0.000
264	B	275	PHE	0	-0.011	-0.005	41.349	-0.002	-0.002	0.000	0.000	0.000	0.000
265	B	276	ALA	0	0.043	0.029	41.283	-0.002	-0.002	0.000	0.000	0.000	0.000
266	B	277	MET	0	0.024	0.003	42.878	-0.002	-0.002	0.000	0.000	0.000	0.000
267	B	278	LEU	0	-0.030	0.009	45.162	-0.003	-0.003	0.000	0.000	0.000	0.000
268	B	279	ALA	0	-0.001	-0.016	46.544	-0.002	-0.002	0.000	0.000	0.000	0.000
269	B	280	LYS	1	0.797	0.895	47.364	-0.048	-0.048	0.000	0.000	0.000	0.000
270	B	281	THR	0	-0.017	-0.025	49.174	-0.001	-0.001	0.000	0.000	0.000	0.000
271	B	282	GLN	0	-0.010	-0.002	51.431	0.000	0.000	0.000	0.000	0.000	0.000
272	B	283	PHE	0	0.020	0.013	51.759	-0.001	-0.001	0.000	0.000	0.000	0.000
273	B	284	PRO	0	0.039	0.025	52.489	0.002	0.002	0.000	0.000	0.000	0.000
274	B	285	ASP	-1	-0.890	-0.934	53.426	0.040	0.040	0.000	0.000	0.000	0.000
275	B	286	VAL	0	0.022	0.026	50.258	0.001	0.001	0.000	0.000	0.000	0.000
276	B	287	ASN	0	-0.013	-0.018	47.296	0.002	0.002	0.000	0.000	0.000	0.000
277	B	288	ILE	0	0.056	0.013	45.097	0.002	0.002	0.000	0.000	0.000	0.000
278	B	289	LEU	0	0.005	0.003	40.977	0.003	0.003	0.000	0.000	0.000	0.000
279	B	290	ARG	1	0.963	0.993	42.282	-0.056	-0.056	0.000	0.000	0.000	0.000
280	B	291	LEU	0	-0.028	-0.024	43.208	0.002	0.002	0.000	0.000	0.000	0.000
281	B	292	ALA	0	0.027	0.032	41.295	-0.001	-0.001	0.000	0.000	0.000	0.000
282	B	293	PHE	0	0.047	0.026	37.264	0.001	0.001	0.000	0.000	0.000	0.000
283	B	294	PHE	0	-0.029	-0.019	37.912	0.003	0.003	0.000	0.000	0.000	0.000
284	B	295	GLY	0	0.057	0.027	39.221	0.001	0.001	0.000	0.000	0.000	0.000
285	B	296	PRO	0	0.042	0.003	34.386	0.001	0.001	0.000	0.000	0.000	0.000
286	B	297	PHE	0	-0.018	0.004	34.060	0.005	0.005	0.000	0.000	0.000	0.000
287	B	298	ILE	0	0.003	-0.008	35.001	0.003	0.003	0.000	0.000	0.000	0.000
288	B	299	GLY	0	0.017	0.017	35.821	-0.002	-0.002	0.000	0.000	0.000	0.000
289	B	300	ALA	0	-0.007	-0.018	30.634	0.000	0.000	0.000	0.000	0.000	0.000
290	B	301	ILE	0	0.005	0.003	32.231	0.001	0.001	0.000	0.000	0.000	0.000
291	B	302	ALA	0	0.042	0.018	33.986	-0.002	-0.002	0.000	0.000	0.000	0.000
292	B	303	ARG	1	0.900	0.961	27.390	-0.107	-0.107	0.000	0.000	0.000	0.000
293	B	304	SER	0	-0.074	-0.043	29.468	-0.005	-0.005	0.000	0.000	0.000	0.000
294	B	305	VAL	0	0.002	0.010	31.255	-0.001	-0.001	0.000	0.000	0.000	0.000
295	B	306	GLY	0	0.026	0.007	34.559	-0.005	-0.005	0.000	0.000	0.000	0.000
296	B	307	GLY	0	-0.022	-0.021	31.437	-0.004	-0.004	0.000	0.000	0.000	0.000
297	B	308	ALA	0	-0.027	-0.002	32.467	-0.004	-0.004	0.000	0.000	0.000	0.000
298	B	309	ILE	0	0.024	0.010	33.542	-0.005	-0.005	0.000	0.000	0.000	0.000
299	B	310	SER	0	-0.008	0.012	34.312	-0.005	-0.005	0.000	0.000	0.000	0.000
300	B	311	ASP	-1	-0.825	-0.911	31.846	0.055	0.055	0.000	0.000	0.000	0.000
301	B	312	LYS	1	0.804	0.894	33.638	-0.060	-0.060	0.000	0.000	0.000	0.000
302	B	313	PHE	0	0.004	0.011	37.969	-0.002	-0.002	0.000	0.000	0.000	0.000
303	B	314	GLY	0	-0.002	0.003	39.445	-0.003	-0.003	0.000	0.000	0.000	0.000
304	B	315	GLY	0	0.040	0.020	37.558	0.002	0.002	0.000	0.000	0.000	0.000
305	B	316	VAL	0	0.035	0.000	38.257	0.002	0.002	0.000	0.000	0.000	0.000
306	B	317	ARG	1	0.928	0.972	40.848	-0.030	-0.030	0.000	0.000	0.000	0.000
307	B	318	VAL	0	0.031	0.018	39.553	0.000	0.000	0.000	0.000	0.000	0.000
308	B	319	THR	0	0.053	0.014	38.437	0.002	0.002	0.000	0.000	0.000	0.000
309	B	320	LEU	0	0.015	0.021	40.893	0.000	0.000	0.000	0.000	0.000	0.000
310	B	321	ILE	0	0.004	-0.006	44.307	0.000	0.000	0.000	0.000	0.000	0.000
311	B	322	ASN	0	0.008	0.001	40.651	0.002	0.002	0.000	0.000	0.000	0.000
312	B	323	PHE	0	-0.001	-0.017	39.774	0.001	0.001	0.000	0.000	0.000	0.000
313	B	324	ILE	0	-0.005	0.007	44.526	-0.001	-0.001	0.000	0.000	0.000	0.000
314	B	325	PHE	0	0.019	0.000	45.848	-0.001	-0.001	0.000	0.000	0.000	0.000
315	B	326	MET	0	-0.049	0.003	40.866	0.002	0.002	0.000	0.000	0.000	0.000
316	B	327	ALA	0	0.008	0.003	45.622	0.000	0.000	0.000	0.000	0.000	0.000
317	B	328	ILE	0	-0.009	-0.010	48.690	-0.001	-0.001	0.000	0.000	0.000	0.000
318	B	329	PHE	0	0.015	0.008	46.111	0.000	0.000	0.000	0.000	0.000	0.000
319	B	330	SER	0	-0.015	-0.005	47.460	0.000	0.000	0.000	0.000	0.000	0.000
320	B	331	ALA	0	-0.026	-0.020	49.209	-0.001	-0.001	0.000	0.000	0.000	0.000
321	B	332	LEU	0	0.013	-0.003	52.261	-0.001	-0.001	0.000	0.000	0.000	0.000
322	B	333	LEU	0	-0.005	-0.004	47.857	0.000	0.000	0.000	0.000	0.000	0.000
323	B	334	PHE	0	-0.044	-0.028	52.019	0.000	0.000	0.000	0.000	0.000	0.000
324	B	335	LEU	0	-0.025	0.004	55.171	-0.001	-0.001	0.000	0.000	0.000	0.000
325	B	336	THR	0	-0.040	-0.019	53.390	0.001	0.001	0.000	0.000	0.000	0.000
326	B	337	LEU	0	0.001	0.003	52.145	0.001	0.001	0.000	0.000	0.000	0.000
327	B	338	PRO	0	0.054	0.019	55.408	-0.001	-0.001	0.000	0.000	0.000	0.000
328	B	339	GLY	0	-0.015	0.008	58.602	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	0.056	0.022	59.281	0.000	0.000	0.000	0.000	0.000	0.000
331	B	342	SER	0	-0.057	-0.031	58.824	0.000	0.000	0.000	0.000	0.000	0.000
332	B	343	GLY	0	0.080	0.051	58.361	0.001	0.001	0.000	0.000	0.000	0.000
333	B	344	ASN	0	-0.035	-0.023	56.474	0.001	0.001	0.000	0.000	0.000	0.000
334	B	345	PHE	0	0.057	0.030	48.565	0.001	0.001	0.000	0.000	0.000	0.000
335	B	346	ILE	0	0.011	-0.001	52.193	0.002	0.002	0.000	0.000	0.000	0.000
336	B	347	ALA	0	0.037	0.018	51.831	0.001	0.001	0.000	0.000	0.000	0.000
337	B	348	PHE	0	0.046	0.019	48.159	0.001	0.001	0.000	0.000	0.000	0.000
338	B	349	TYR	0	-0.036	-0.047	44.112	0.001	0.001	0.000	0.000	0.000	0.000
339	B	350	ALA	0	0.006	0.002	47.294	0.002	0.002	0.000	0.000	0.000	0.000
340	B	351	VAL	0	0.028	0.012	47.675	0.001	0.001	0.000	0.000	0.000	0.000
341	B	352	PHE	0	0.049	0.016	43.385	0.001	0.001	0.000	0.000	0.000	0.000
342	B	353	MET	0	-0.083	-0.021	42.781	0.004	0.004	0.000	0.000	0.000	0.000
343	B	354	GLY	0	0.027	0.015	42.928	0.002	0.002	0.000	0.000	0.000	0.000
344	B	355	LEU	0	-0.001	0.005	43.328	0.000	0.000	0.000	0.000	0.000	0.000
345	B	356	PHE	0	-0.014	-0.001	37.803	0.001	0.001	0.000	0.000	0.000	0.000
346	B	357	LEU	0	-0.021	-0.005	38.735	0.003	0.003	0.000	0.000	0.000	0.000
347	B	358	THR	0	-0.009	-0.026	39.195	0.001	0.001	0.000	0.000	0.000	0.000
348	B	359	ALA	0	0.046	0.044	37.918	-0.001	-0.001	0.000	0.000	0.000	0.000
349	B	360	GLY	0	0.001	-0.011	34.906	0.002	0.002	0.000	0.000	0.000	0.000
350	B	361	LEU	0	-0.014	-0.006	34.992	0.002	0.002	0.000	0.000	0.000	0.000
351	B	362	GLY	0	0.054	0.018	36.538	-0.001	-0.001	0.000	0.000	0.000	0.000
352	B	363	SER	0	-0.036	-0.003	32.137	0.002	0.002	0.000	0.000	0.000	0.000
353	B	364	GLY	0	-0.013	-0.015	31.792	0.003	0.003	0.000	0.000	0.000	0.000
354	B	365	SER	0	-0.056	-0.039	32.840	-0.003	-0.003	0.000	0.000	0.000	0.000
355	B	366	THR	0	0.038	0.014	33.906	-0.005	-0.005	0.000	0.000	0.000	0.000
356	B	367	PHE	0	-0.013	-0.006	26.252	-0.001	-0.001	0.000	0.000	0.000	0.000
357	B	368	GLN	0	-0.012	-0.018	28.933	0.000	0.000	0.000	0.000	0.000	0.000
358	B	369	MET	0	0.001	0.021	31.567	-0.006	-0.006	0.000	0.000	0.000	0.000
359	B	370	ILE	0	0.018	0.001	30.235	-0.004	-0.004	0.000	0.000	0.000	0.000
360	B	371	ALA	0	-0.008	-0.012	28.548	-0.005	-0.005	0.000	0.000	0.000	0.000
361	B	372	VAL	0	-0.057	-0.022	30.004	-0.006	-0.006	0.000	0.000	0.000	0.000
362	B	373	ILE	0	0.017	0.012	32.740	-0.004	-0.004	0.000	0.000	0.000	0.000
363	B	374	PHE	0	-0.007	-0.002	29.496	-0.004	-0.004	0.000	0.000	0.000	0.000
364	B	375	ARG	1	0.901	0.971	25.154	-0.035	-0.035	0.000	0.000	0.000	0.000
365	B	376	GLN	0	0.042	0.003	29.938	0.001	0.001	0.000	0.000	0.000	0.000
366	B	377	ILE	0	0.046	0.030	33.601	-0.003	-0.003	0.000	0.000	0.000	0.000
367	B	378	THR	0	-0.051	-0.032	31.310	-0.002	-0.002	0.000	0.000	0.000	0.000
368	B	379	ILE	0	-0.071	-0.036	28.689	-0.003	-0.003	0.000	0.000	0.000	0.000
369	B	380	TYR	0	0.008	0.008	32.056	-0.001	-0.001	0.000	0.000	0.000	0.000
370	B	381	ARG	1	0.829	0.912	30.632	0.018	0.018	0.000	0.000	0.000	0.000
371	B	392	ALA	0	-0.046	-0.037	28.207	0.000	0.000	0.000	0.000	0.000	0.000
372	B	393	HIS	0	0.046	0.016	26.522	-0.001	-0.001	0.000	0.000	0.000	0.000
373	B	394	LYS	1	0.810	0.874	22.133	0.065	0.065	0.000	0.000	0.000	0.000
374	B	395	GLU	-1	-0.699	-0.829	22.965	-0.048	-0.048	0.000	0.000	0.000	0.000
375	B	396	ALA	0	0.104	0.074	25.137	0.002	0.002	0.000	0.000	0.000	0.000
376	B	397	VAL	0	-0.063	-0.022	21.355	0.008	0.008	0.000	0.000	0.000	0.000
377	B	398	THR	0	-0.047	-0.020	20.799	0.008	0.008	0.000	0.000	0.000	0.000
378	B	399	GLU	-1	-0.682	-0.870	22.857	-0.008	-0.008	0.000	0.000	0.000	0.000
379	B	400	THR	0	-0.071	-0.061	25.581	0.007	0.007	0.000	0.000	0.000	0.000
380	B	401	ALA	0	-0.020	-0.011	21.159	0.008	0.008	0.000	0.000	0.000	0.000
381	B	402	ALA	0	0.013	0.004	23.306	0.011	0.011	0.000	0.000	0.000	0.000
382	B	403	ALA	0	0.037	0.012	24.349	0.006	0.006	0.000	0.000	0.000	0.000
383	B	404	LEU	0	-0.039	-0.013	24.469	0.006	0.006	0.000	0.000	0.000	0.000
384	B	405	GLY	0	-0.020	-0.006	23.612	0.008	0.008	0.000	0.000	0.000	0.000
385	B	406	PHE	0	0.025	-0.006	24.336	0.005	0.005	0.000	0.000	0.000	0.000
386	B	407	ILE	0	0.006	0.011	27.461	0.003	0.003	0.000	0.000	0.000	0.000
387	B	408	SER	0	-0.004	-0.004	25.595	0.007	0.007	0.000	0.000	0.000	0.000
388	B	409	ALA	0	-0.042	-0.029	25.935	0.005	0.005	0.000	0.000	0.000	0.000
389	B	410	ILE	0	-0.006	0.009	27.789	0.000	0.000	0.000	0.000	0.000	0.000
390	B	411	GLY	0	0.058	0.016	30.465	-0.003	-0.003	0.000	0.000	0.000	0.000
391	B	412	ALA	0	-0.030	-0.017	29.227	0.002	0.002	0.000	0.000	0.000	0.000
392	B	413	VAL	0	-0.008	0.002	31.290	0.001	0.001	0.000	0.000	0.000	0.000
393	B	414	GLY	0	0.039	0.005	34.063	-0.004	-0.004	0.000	0.000	0.000	0.000
394	B	415	GLY	0	-0.005	-0.019	34.854	0.000	0.000	0.000	0.000	0.000	0.000
395	B	416	PHE	0	-0.042	-0.013	35.893	0.001	0.001	0.000	0.000	0.000	0.000
396	B	417	PHE	0	0.035	0.002	37.341	-0.002	-0.002	0.000	0.000	0.000	0.000
397	B	418	ILE	0	0.037	0.027	39.605	-0.001	-0.001	0.000	0.000	0.000	0.000
398	B	419	PRO	0	-0.006	-0.002	38.868	-0.002	-0.002	0.000	0.000	0.000	0.000
399	B	420	GLN	0	0.079	0.036	41.354	0.000	0.000	0.000	0.000	0.000	0.000
400	B	421	ALA	0	-0.039	-0.012	43.093	-0.003	-0.003	0.000	0.000	0.000	0.000
401	B	422	PHE	0	0.026	-0.004	44.028	-0.002	-0.002	0.000	0.000	0.000	0.000
402	B	423	GLY	0	0.030	0.014	45.635	-0.001	-0.001	0.000	0.000	0.000	0.000
403	B	424	MET	0	-0.036	-0.030	45.654	-0.002	-0.002	0.000	0.000	0.000	0.000
404	B	425	SER	0	-0.030	-0.017	48.990	-0.002	-0.002	0.000	0.000	0.000	0.000
405	B	426	LEU	0	-0.024	-0.010	48.922	-0.001	-0.001	0.000	0.000	0.000	0.000
406	B	427	ASN	0	-0.021	-0.008	50.613	-0.001	-0.001	0.000	0.000	0.000	0.000
407	B	428	MET	0	-0.029	-0.004	51.043	-0.001	-0.001	0.000	0.000	0.000	0.000
408	B	429	THR	0	-0.034	-0.030	54.719	-0.001	-0.001	0.000	0.000	0.000	0.000
409	B	430	GLY	0	0.038	0.040	55.197	0.000	0.000	0.000	0.000	0.000	0.000
410	B	431	SER	0	-0.004	-0.003	54.846	0.002	0.002	0.000	0.000	0.000	0.000
411	B	432	PRO	0	0.038	0.039	50.624	0.000	0.000	0.000	0.000	0.000	0.000
412	B	433	VAL	0	0.020	-0.003	51.303	0.000	0.000	0.000	0.000	0.000	0.000
413	B	434	GLY	0	0.027	0.012	53.258	0.000	0.000	0.000	0.000	0.000	0.000
414	B	435	ALA	0	-0.002	0.012	47.680	-0.001	-0.001	0.000	0.000	0.000	0.000
415	B	436	MET	0	0.003	0.002	48.847	0.000	0.000	0.000	0.000	0.000	0.000
416	B	437	LYS	1	0.960	0.983	50.177	-0.025	-0.025	0.000	0.000	0.000	0.000
417	B	438	VAL	0	0.001	0.009	47.056	-0.001	-0.001	0.000	0.000	0.000	0.000
418	B	439	PHE	0	0.002	-0.008	44.590	0.000	0.000	0.000	0.000	0.000	0.000
419	B	440	LEU	0	0.004	0.013	47.347	0.000	0.000	0.000	0.000	0.000	0.000
420	B	441	ILE	0	0.015	0.005	49.298	0.000	0.000	0.000	0.000	0.000	0.000
421	B	442	PHE	0	-0.001	0.004	40.529	-0.001	-0.001	0.000	0.000	0.000	0.000
422	B	443	TYR	0	0.044	0.010	41.824	0.000	0.000	0.000	0.000	0.000	0.000
423	B	444	ILE	0	0.020	0.008	46.340	0.000	0.000	0.000	0.000	0.000	0.000
424	B	445	VAL	0	0.018	0.009	46.378	-0.001	-0.001	0.000	0.000	0.000	0.000
425	B	446	CYS	0	-0.056	-0.023	43.134	0.000	0.000	0.000	0.000	0.000	0.000
426	B	447	VAL	0	0.017	0.013	44.905	0.000	0.000	0.000	0.000	0.000	0.000
427	B	448	LEU	0	0.012	-0.014	46.892	-0.001	-0.001	0.000	0.000	0.000	0.000
428	B	449	LEU	0	-0.015	0.005	42.487	-0.002	-0.002	0.000	0.000	0.000	0.000
429	B	450	THR	0	-0.077	-0.053	42.051	0.000	0.000	0.000	0.000	0.000	0.000
430	B	451	TRP	0	-0.067	-0.031	44.142	0.000	0.000	0.000	0.000	0.000	0.000
431	B	452	LEU	0	-0.038	-0.012	47.443	-0.001	-0.001	0.000	0.000	0.000	0.000
432	B	453	VAL	0	-0.027	0.006	42.136	-0.001	-0.001	0.000	0.000	0.000	0.000
433	B	454	TYR	0	0.020	0.002	38.256	-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:12:LEU)